============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. PHE 11 1.000 52.333 43.227 27.213 -99.200 -91.000 TYR 15 0.840 47.565 42.129 32.115 -99.200 -91.000 PHE 34 1.000 38.537 39.249 18.229 -99.200 -91.000 TRP 44 1.040 37.159 35.557 20.958 -99.200 -91.000 TRP6 44 1.020 38.470 35.690 22.936 -99.200 -91.000 TRP 51 1.040 33.636 29.585 27.269 -99.200 -91.000 TRP6 51 1.020 34.523 28.459 29.179 -99.200 -91.000 TYR 60 0.840 34.948 26.472 33.719 -99.200 -91.000 PHE 64 1.000 38.167 30.649 33.444 -99.200 -91.000 PHE 67 1.000 35.194 39.231 27.119 -99.200 -91.000 HIS 68 0.900 38.674 35.821 32.841 -99.200 -91.000 TYR 75 0.840 48.704 29.247 24.418 -99.200 -91.000 PHE 83 1.000 49.403 35.354 23.285 -99.200 -91.000 PHE 90 1.000 54.912 44.942 23.894 -99.200 -91.000 PHE 97 1.000 51.021 42.156 22.261 -99.200 -91.000 HIS 98 0.900 47.992 44.836 15.450 -99.200 -91.000 TYR 99 0.840 48.116 37.936 18.917 -99.200 -91.000 PHE 102 1.000 44.560 34.949 22.867 -99.200 -91.000 HIS 103 0.900 50.060 39.256 27.899 -99.200 -91.000 TYR 104 0.840 42.899 41.262 31.887 -99.200 -91.000 TYR 105 0.840 39.388 39.441 28.277 -99.200 -91.000 HIS 119 0.900 50.888 21.071 38.416 -99.200 -91.000 TYR 122 0.840 58.901 15.133 32.480 -99.200 -91.000 PHE 129 1.000 64.181 27.158 23.115 -99.200 -91.000 HIS 130 0.900 72.903 26.438 21.769 -99.200 -91.000 TYR 131 0.840 71.472 29.492 31.612 -99.200 -91.000 PHE 139 1.000 60.213 28.012 29.328 -99.200 -91.000 PHE 142 1.000 50.359 33.515 28.748 -99.200 -91.000 PHE 157 1.000 53.544 18.100 21.559 -99.200 -91.000 PHE 158 1.000 63.339 15.497 22.010 -99.200 -91.000 HIS 161 0.900 68.230 17.732 13.642 -99.200 -91.000 PHE 165 1.000 63.315 24.102 27.340 -99.200 -91.000 TYR 174 0.840 45.784 18.206 34.160 -99.200 -91.000 PHE 178 1.000 39.826 25.743 30.813 -99.200 -91.000 PHE 180 1.000 40.459 24.003 19.858 -99.200 -91.000 TYR 192 0.840 53.187 35.916 35.000 -99.200 -91.000 TYR 195 0.840 60.928 28.046 35.095 -99.200 -91.000 TYR 203 0.840 76.426 18.235 22.358 -99.200 -91.000 PHE 207 1.000 67.553 17.677 34.105 -99.200 -91.000 TYR 218 0.840 56.962 45.750 28.487 -99.200 -91.000 TYR 222 0.840 49.217 47.640 25.262 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1og1A1 PRO 4 HA -0.25 0.04 0.24 -0.51 4.44 3.96 1og1A1 PRO 4 HB2 -0.74 -0.00 -0.17 -0.04 2.28 1.33 1og1A1 PRO 4 HB3 -0.63 -0.03 -0.06 -0.04 2.02 1.26 1og1A1 PRO 4 HG2 -0.03 -0.04 -0.09 -0.04 2.03 1.83 1og1A1 PRO 4 HG3 0.02 -0.03 -0.05 -0.04 2.03 1.94 1og1A1 PRO 4 HD2 -0.03 -0.04 0.04 -0.04 3.68 3.61 1og1A1 PRO 4 HD3 -0.06 -0.01 0.03 -0.04 3.65 3.57 1og1A1 LEU 5 H -0.44 0.67 0.30 -0.55 8.37 8.36 1og1A1 LEU 5 HA -0.15 0.13 0.84 -0.75 4.35 4.42 1og1A1 LEU 5 HB2 -1.29 0.01 -0.01 -0.04 1.64 0.32 1og1A1 LEU 5 HB3 -0.29 0.01 0.04 -0.04 1.64 1.36 1og1A1 LEU 5 HG -0.32 -0.02 -0.18 -0.04 1.64 1.08 1og1A1 LEU 5 HD13 -0.25 -0.00 -0.06 -0.04 0.93 0.57 1og1A1 LEU 5 HD23 -0.08 0.03 -0.04 -0.04 0.89 0.75 1og1A1 MET 6 H 0.02 0.12 0.16 -0.55 8.47 8.23 1og1A1 MET 6 HA 0.14 0.25 0.68 -0.75 4.52 4.83 1og1A1 MET 6 HB2 0.09 -0.05 0.08 -0.04 2.15 2.22 1og1A1 MET 6 HB3 0.09 -0.01 -0.01 -0.04 2.03 2.07 1og1A1 MET 6 HG2 0.04 0.00 0.02 -0.04 2.63 2.65 1og1A1 MET 6 HG3 0.05 -0.01 -0.01 -0.04 2.56 2.55 1og1A1 MET 6 HE3 0.05 -0.00 -0.34 -0.04 2.10 1.77 1og1A1 LEU 7 H 0.25 0.69 0.32 -0.55 8.37 9.09 1og1A1 LEU 7 HA 0.28 0.18 0.78 -0.75 4.35 4.84 1og1A1 LEU 7 HB2 0.43 0.01 -0.27 -0.04 1.64 1.77 1og1A1 LEU 7 HB3 0.38 -0.14 0.04 -0.04 1.64 1.88 1og1A1 LEU 7 HG 0.39 0.02 -0.17 -0.04 1.64 1.84 1og1A1 LEU 7 HD13 0.13 -0.01 -0.17 -0.04 0.93 0.84 1og1A1 LEU 7 HD23 -0.09 0.03 -0.05 -0.04 0.89 0.73 1og1A1 ASP 8 H 0.12 0.30 0.14 -0.55 8.40 8.42 1og1A1 ASP 8 HA 0.16 0.14 0.72 -0.75 4.63 4.90 1og1A1 ASP 8 HB2 0.06 -0.09 0.23 -0.04 2.71 2.86 1og1A1 ASP 8 HB3 0.07 0.08 -0.10 -0.04 2.70 2.70 1og1A1 THR 9 H 0.05 0.16 0.13 -0.55 8.28 8.07 1og1A1 THR 9 HA 0.02 0.10 0.59 -0.75 4.39 4.35 1og1A1 THR 9 HB 0.01 0.07 0.02 -0.04 4.32 4.37 1og1A1 THR 9 HG23 0.03 0.00 -0.16 -0.04 1.22 1.05 1og1A1 ALA 10 H 0.06 -0.03 -0.35 -0.55 8.40 7.52 1og1A1 ALA 10 HA 0.07 -0.00 0.27 -0.75 4.34 3.92 1og1A1 ALA 10 HB3 0.05 0.08 -0.16 -0.04 1.41 1.35 1og1A1 PRO 11 HA 0.02 0.15 0.39 -0.51 4.44 4.49 1og1A1 PRO 11 HB2 0.02 0.06 -0.03 -0.04 2.28 2.30 1og1A1 PRO 11 HB3 0.01 0.03 0.04 -0.04 2.02 2.06 1og1A1 PRO 11 HG2 0.05 0.03 0.02 -0.04 2.03 2.08 1og1A1 PRO 11 HG3 0.03 0.06 0.02 -0.04 2.03 2.10 1og1A1 PRO 11 HD2 0.05 0.04 0.13 -0.04 3.68 3.87 1og1A1 PRO 11 HD3 0.04 -0.00 -0.04 -0.04 3.65 3.61 1og1A1 ASN 12 H 0.08 0.04 -0.30 -0.55 8.53 7.80 1og1A1 ASN 12 HA 0.15 0.25 0.89 -0.75 4.76 5.30 1og1A1 ASN 12 HB2 0.09 0.08 0.03 -0.04 2.88 3.04 1og1A1 ASN 12 HB3 0.11 -0.11 0.09 -0.04 2.79 2.85 1og1A1 ASN 12 HD21 0.04 0.02 -0.06 -0.04 7.03 6.99 1og1A1 ASN 12 HD22 0.06 0.02 -0.03 -0.04 7.74 7.75 1og1A1 ALA 13 H 0.11 0.25 -0.25 -0.55 8.40 7.96 1og1A1 ALA 13 HA 0.12 0.27 0.58 -0.75 4.34 4.55 1og1A1 ALA 13 HB3 0.06 0.04 -0.06 -0.04 1.41 1.41 1og1A1 PHE 14 H 0.02 0.51 0.23 -0.55 8.34 8.54 1og1A1 PHE 14 HA -0.85 0.02 0.53 -0.75 4.62 3.56 1og1A1 PHE 14 HB2 -1.53 0.08 0.16 -0.04 3.15 1.82 1og1A1 PHE 14 HB3 -0.68 -0.01 0.22 -0.04 3.06 2.55 1og1A1 PHE 14 HD2 -1.64 0.07 -0.02 -0.04 7.28 5.65 1og1A1 PHE 14 HE2 -0.49 0.00 -0.05 -0.04 7.38 6.80 1og1A1 PHE 14 HZ -0.20 -0.14 -0.04 -0.04 7.32 6.91 1og1A1 ASP 15 H -0.27 0.11 0.16 -0.55 8.40 7.84 1og1A1 ASP 15 HA -0.09 0.27 0.74 -0.75 4.63 4.80 1og1A1 ASP 15 HB2 -0.00 -0.01 0.10 -0.04 2.71 2.76 1og1A1 ASP 15 HB3 -0.01 0.15 -0.15 -0.04 2.70 2.64 1og1A1 ASP 16 H -1.32 0.05 -0.18 -0.55 8.40 6.41 1og1A1 ASP 16 HA -0.52 0.17 0.27 -0.75 4.63 3.79 1og1A1 ASP 16 HB2 -1.62 0.03 0.01 -0.04 2.71 1.09 1og1A1 ASP 16 HB3 -0.90 0.10 -0.04 -0.04 2.70 1.82 1og1A1 GLN 17 H -0.43 0.11 0.28 -0.55 8.47 7.89 1og1A1 GLN 17 HA -0.31 0.27 0.83 -0.75 4.36 4.39 1og1A1 GLN 17 HB2 -0.35 -0.08 0.12 -0.04 2.15 1.80 1og1A1 GLN 17 HB3 -0.38 0.03 0.09 -0.04 2.02 1.71 1og1A1 GLN 17 HG2 -2.18 0.01 0.00 -0.04 2.40 0.20 1og1A1 GLN 17 HG3 -0.75 0.17 0.03 -0.04 2.39 1.80 1og1A1 GLN 17 HE21 -0.17 0.53 0.11 -0.04 6.97 7.40 1og1A1 GLN 17 HE22 -0.31 -0.03 0.02 -0.04 7.69 7.33 1og1A1 TYR 18 H -0.58 -0.13 0.03 -0.55 8.29 7.06 1og1A1 TYR 18 HA 0.01 -0.11 0.26 -0.75 4.56 3.97 1og1A1 TYR 18 HB2 0.13 0.27 -0.09 -0.04 3.06 3.34 1og1A1 TYR 18 HB3 0.15 -0.08 -0.01 -0.04 2.98 3.00 1og1A1 TYR 18 HD2 0.09 0.08 -0.30 -0.04 7.15 6.98 1og1A1 TYR 18 HE2 0.28 0.08 -0.15 -0.04 6.85 7.02 1og1A1 GLU 19 H -0.08 0.03 -0.10 -0.55 8.60 7.91 1og1A1 GLU 19 HA 0.01 0.14 0.57 -0.75 4.29 4.26 1og1A1 GLU 19 HB2 -0.06 -0.01 0.12 -0.04 2.09 2.10 1og1A1 GLU 19 HB3 -0.03 0.08 0.02 -0.04 1.99 2.02 1og1A1 GLU 19 HG2 -0.07 0.12 -0.14 -0.04 2.34 2.21 1og1A1 GLU 19 HG3 -0.13 -0.13 -0.04 -0.04 2.34 2.00 1og1A1 GLY 20 H 0.03 0.20 0.22 -0.55 8.43 8.33 1og1A1 GLY 20 HA2 0.02 0.04 0.36 -0.51 4.01 3.92 1og1A1 GLY 20 HA3 0.01 0.20 0.52 -0.51 4.01 4.23 1og1A1 CYS 21 H 0.08 0.26 -0.43 -0.55 8.50 7.87 1og1A1 CYS 21 HA 0.02 0.27 0.93 -0.75 4.58 5.05 1og1A1 CYS 21 HB2 0.02 -0.02 0.13 -0.04 2.97 3.06 1og1A1 CYS 21 HB3 0.03 0.17 -0.19 -0.04 2.97 2.94 1og1A1 VAL 22 H 0.07 0.17 0.02 -0.55 8.24 7.95 1og1A1 VAL 22 HA 0.10 0.08 0.47 -0.75 4.13 4.02 1og1A1 VAL 22 HB 0.08 -0.01 0.14 -0.04 2.12 2.29 1og1A1 VAL 22 HG13 0.13 0.02 -0.12 -0.04 0.97 0.96 1og1A1 VAL 22 HG23 0.17 0.06 0.09 -0.04 0.95 1.24 1og1A1 ASN 23 H 0.03 0.13 -0.15 -0.55 8.53 7.99 1og1A1 ASN 23 HA 0.03 0.11 0.31 -0.75 4.76 4.45 1og1A1 ASN 23 HB2 0.01 -0.00 0.04 -0.04 2.88 2.89 1og1A1 ASN 23 HB3 0.01 0.07 -0.02 -0.04 2.79 2.81 1og1A1 ASN 23 HD21 0.03 0.04 -0.00 -0.04 7.03 7.06 1og1A1 ASN 23 HD22 0.02 0.03 0.00 -0.04 7.74 7.75 1og1A1 LYS 24 H -0.02 0.04 -0.32 -0.55 8.42 7.57 1og1A1 LYS 24 HA -0.04 0.10 0.41 -0.75 4.32 4.04 1og1A1 LYS 24 HB2 -0.02 0.01 0.09 -0.04 1.87 1.90 1og1A1 LYS 24 HB3 -0.03 0.01 0.12 -0.04 1.79 1.85 1og1A1 LYS 24 HG2 -0.01 0.09 0.02 -0.04 1.46 1.51 1og1A1 LYS 24 HG3 -0.04 -0.03 -0.13 -0.04 1.46 1.21 1og1A1 LYS 24 HD2 -0.05 -0.11 0.15 -0.04 1.69 1.64 1og1A1 LYS 24 HD3 -0.02 -0.02 0.04 -0.04 1.68 1.63 1og1A1 LYS 24 HE2 -0.01 0.08 0.00 -0.04 2.99 3.01 1og1A1 LYS 24 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.93 1og1A1 MET 25 H -0.17 0.56 -0.17 -0.55 8.47 8.15 1og1A1 MET 25 HA -0.34 0.03 0.38 -0.75 4.52 3.83 1og1A1 MET 25 HB2 -0.80 0.10 0.14 -0.04 2.15 1.56 1og1A1 MET 25 HB3 -1.93 -0.07 -0.05 -0.04 2.03 -0.06 1og1A1 MET 25 HG2 -0.14 0.16 -0.02 -0.04 2.63 2.59 1og1A1 MET 25 HG3 -0.39 -0.08 -0.09 -0.04 2.56 1.96 1og1A1 MET 25 HE3 -0.31 -0.02 -0.11 -0.04 2.10 1.62 1og1A1 GLU 26 H -0.14 0.68 -0.04 -0.55 8.60 8.56 1og1A1 GLU 26 HA 0.00 -0.04 0.41 -0.75 4.29 3.90 1og1A1 GLU 26 HB2 0.04 0.11 0.11 -0.04 2.09 2.30 1og1A1 GLU 26 HB3 0.09 -0.03 0.07 -0.04 1.99 2.08 1og1A1 GLU 26 HG2 0.20 0.13 0.08 -0.04 2.34 2.71 1og1A1 GLU 26 HG3 0.17 -0.01 -0.00 -0.04 2.34 2.46 1og1A1 GLU 27 H -0.09 0.30 -0.54 -0.55 8.60 7.72 1og1A1 GLU 27 HA -0.03 0.09 0.63 -0.75 4.29 4.22 1og1A1 GLU 27 HB2 -0.05 0.13 0.17 -0.04 2.09 2.31 1og1A1 GLU 27 HB3 -0.04 -0.04 -0.02 -0.04 1.99 1.86 1og1A1 GLU 27 HG2 -0.00 -0.03 0.04 -0.04 2.34 2.31 1og1A1 GLU 27 HG3 -0.01 0.04 0.01 -0.04 2.34 2.34 1og1A1 LYS 28 H -0.15 0.32 -0.00 -0.55 8.42 8.03 1og1A1 LYS 28 HA -0.09 0.14 0.80 -0.75 4.32 4.41 1og1A1 LYS 28 HB2 -0.08 0.06 0.07 -0.04 1.87 1.88 1og1A1 LYS 28 HB3 -0.13 0.01 0.11 -0.04 1.79 1.73 1og1A1 LYS 28 HG2 -0.08 -0.07 -0.08 -0.04 1.46 1.19 1og1A1 LYS 28 HG3 -0.07 -0.07 0.12 -0.04 1.46 1.39 1og1A1 LYS 28 HD2 -0.02 -0.03 0.02 -0.04 1.69 1.61 1og1A1 LYS 28 HD3 -0.04 0.06 0.02 -0.04 1.68 1.68 1og1A1 LYS 28 HE2 0.00 -0.06 0.11 -0.04 2.99 3.00 1og1A1 LYS 28 HE3 0.00 0.01 0.08 -0.04 2.99 3.04 1og1A1 ALA 29 H -0.29 0.89 0.12 -0.55 8.40 8.58 1og1A1 ALA 29 HA -0.27 -0.06 0.42 -0.75 4.34 3.67 1og1A1 ALA 29 HB3 -0.67 -0.00 0.04 -0.04 1.41 0.74 1og1A1 PRO 30 HA -0.24 0.01 0.41 -0.51 4.44 4.11 1og1A1 PRO 30 HB2 -0.05 0.08 -0.01 -0.04 2.28 2.25 1og1A1 PRO 30 HB3 0.05 0.01 0.04 -0.04 2.02 2.08 1og1A1 PRO 30 HG2 -0.07 0.14 0.04 -0.04 2.03 2.10 1og1A1 PRO 30 HG3 -0.55 -0.06 0.01 -0.04 2.03 1.40 1og1A1 PRO 30 HD2 -0.14 0.29 -0.48 -0.04 3.68 3.31 1og1A1 PRO 30 HD3 -0.21 0.14 -0.12 -0.04 3.65 3.42 1og1A1 LEU 31 H -0.12 0.33 -0.25 -0.55 8.37 7.79 1og1A1 LEU 31 HA -0.09 0.06 0.48 -0.75 4.35 4.05 1og1A1 LEU 31 HB2 -0.09 0.21 0.18 -0.04 1.64 1.90 1og1A1 LEU 31 HB3 -0.07 -0.02 0.00 -0.04 1.64 1.50 1og1A1 LEU 31 HG -0.05 -0.02 0.05 -0.04 1.64 1.58 1og1A1 LEU 31 HD13 -0.04 0.02 0.07 -0.04 0.93 0.94 1og1A1 LEU 31 HD23 -0.04 -0.01 0.03 -0.04 0.89 0.83 1og1A1 LEU 32 H -0.15 0.50 -0.04 -0.55 8.37 8.13 1og1A1 LEU 32 HA -0.13 0.06 0.39 -0.75 4.35 3.91 1og1A1 LEU 32 HB2 -0.18 0.06 0.16 -0.04 1.64 1.63 1og1A1 LEU 32 HB3 -0.14 -0.22 -0.03 -0.04 1.64 1.21 1og1A1 LEU 32 HG -0.11 0.21 -0.03 -0.04 1.64 1.67 1og1A1 LEU 32 HD13 -0.07 0.00 -0.15 -0.04 0.93 0.67 1og1A1 LEU 32 HD23 -0.10 0.00 0.01 -0.04 0.89 0.76 1og1A1 LEU 33 H -0.24 0.74 -0.27 -0.55 8.37 8.05 1og1A1 LEU 33 HA -0.40 -0.16 0.37 -0.75 4.35 3.40 1og1A1 LEU 33 HB2 -0.30 0.06 0.06 -0.04 1.64 1.42 1og1A1 LEU 33 HB3 -0.46 0.21 0.06 -0.04 1.64 1.40 1og1A1 LEU 33 HG -1.86 0.00 -0.11 -0.04 1.64 -0.37 1og1A1 LEU 33 HD13 -0.57 -0.03 -0.09 -0.04 0.93 0.20 1og1A1 LEU 33 HD23 -0.83 0.01 -0.07 -0.04 0.89 -0.05 1og1A1 GLN 34 H -0.29 0.44 -0.21 -0.55 8.47 7.87 1og1A1 GLN 34 HA -0.34 0.01 0.44 -0.75 4.36 3.71 1og1A1 GLN 34 HB2 -0.14 0.01 0.13 -0.04 2.15 2.11 1og1A1 GLN 34 HB3 -0.14 0.19 0.19 -0.04 2.02 2.22 1og1A1 GLN 34 HG2 -0.08 0.01 -0.26 -0.04 2.40 2.02 1og1A1 GLN 34 HG3 -0.06 -0.04 0.03 -0.04 2.39 2.28 1og1A1 GLN 34 HE21 -0.03 -0.01 -0.00 -0.04 6.97 6.88 1og1A1 GLN 34 HE22 -0.05 0.01 -0.03 -0.04 7.69 7.57 1og1A1 GLU 35 H -0.18 0.40 -0.24 -0.55 8.60 8.04 1og1A1 GLU 35 HA -0.10 0.05 0.43 -0.75 4.29 3.91 1og1A1 GLU 35 HB2 -0.13 0.13 0.21 -0.04 2.09 2.26 1og1A1 GLU 35 HB3 -0.09 -0.02 -0.03 -0.04 1.99 1.81 1og1A1 GLU 35 HG2 -0.07 -0.00 0.02 -0.04 2.34 2.25 1og1A1 GLU 35 HG3 -0.09 0.07 0.02 -0.04 2.34 2.30 1og1A1 ASP 36 H -0.19 0.59 0.02 -0.55 8.40 8.27 1og1A1 ASP 36 HA -0.11 -0.00 0.35 -0.75 4.63 4.11 1og1A1 ASP 36 HB2 -0.20 0.14 0.13 -0.04 2.71 2.73 1og1A1 ASP 36 HB3 -0.13 0.15 -0.07 -0.04 2.70 2.62 1og1A1 PHE 37 H -0.12 0.59 -0.19 -0.55 8.34 8.06 1og1A1 PHE 37 HA -0.17 0.00 0.38 -0.75 4.62 4.08 1og1A1 PHE 37 HB2 -0.13 0.16 0.15 -0.04 3.15 3.29 1og1A1 PHE 37 HB3 -0.10 -0.05 -0.02 -0.04 3.06 2.85 1og1A1 PHE 37 HD2 -0.16 -0.04 -0.06 -0.04 7.28 6.98 1og1A1 PHE 37 HE2 -0.30 -0.03 -0.08 -0.04 7.38 6.92 1og1A1 PHE 37 HZ -1.94 -0.03 -0.07 -0.04 7.32 5.24 1og1A1 ASN 38 H -0.01 0.61 -0.11 -0.55 8.53 8.47 1og1A1 ASN 38 HA -0.02 -0.02 0.39 -0.75 4.76 4.35 1og1A1 ASN 38 HB2 -0.08 0.11 0.17 -0.04 2.88 3.04 1og1A1 ASN 38 HB3 -0.06 -0.05 0.07 -0.04 2.79 2.70 1og1A1 ASN 38 HD21 -0.04 -0.06 -0.05 -0.04 7.03 6.84 1og1A1 ASN 38 HD22 -0.05 -0.03 -0.03 -0.04 7.74 7.59 1og1A1 MET 39 H -0.17 0.40 -0.56 -0.55 8.47 7.59 1og1A1 MET 39 HA -0.20 0.15 0.94 -0.75 4.52 4.66 1og1A1 MET 39 HB2 -0.70 0.06 0.06 -0.04 2.15 1.54 1og1A1 MET 39 HB3 -0.86 -0.07 0.18 -0.04 2.03 1.24 1og1A1 MET 39 HG2 -0.18 0.09 -0.17 -0.04 2.63 2.32 1og1A1 MET 39 HG3 -0.20 0.01 -0.19 -0.04 2.56 2.14 1og1A1 MET 39 HE3 -0.08 -0.01 0.03 -0.04 2.10 2.01 1og1A1 ASN 40 H -0.12 0.54 -0.22 -0.55 8.53 8.19 1og1A1 ASN 40 HA -0.11 0.07 0.81 -0.75 4.76 4.77 1og1A1 ASN 40 HB2 -0.20 0.12 -0.13 -0.04 2.88 2.62 1og1A1 ASN 40 HB3 -0.18 0.00 0.15 -0.04 2.79 2.72 1og1A1 ASN 40 HD21 -0.83 -0.07 -0.01 -0.04 7.03 6.08 1og1A1 ASN 40 HD22 -0.94 0.36 0.07 -0.04 7.74 7.18 1og1A1 ALA 41 H -0.07 0.24 0.06 -0.55 8.40 8.07 1og1A1 ALA 41 HA -0.10 0.13 0.44 -0.75 4.34 4.06 1og1A1 ALA 41 HB3 -0.05 0.03 0.09 -0.04 1.41 1.44 1og1A1 LYS 42 H -0.05 0.13 -0.10 -0.55 8.42 7.85 1og1A1 LYS 42 HA -0.05 0.10 0.42 -0.75 4.32 4.04 1og1A1 LYS 42 HB2 -0.01 -0.01 0.06 -0.04 1.87 1.87 1og1A1 LYS 42 HB3 -0.01 0.02 -0.02 -0.04 1.79 1.74 1og1A1 LYS 42 HG2 -0.02 0.03 0.03 -0.04 1.46 1.47 1og1A1 LYS 42 HG3 -0.01 -0.02 0.06 -0.04 1.46 1.45 1og1A1 LYS 42 HD2 0.03 0.01 0.02 -0.04 1.69 1.71 1og1A1 LYS 42 HD3 0.01 0.01 0.01 -0.04 1.68 1.66 1og1A1 LYS 42 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1og1A1 LYS 42 HE3 0.01 0.01 0.02 -0.04 2.99 2.98 1og1A1 LEU 43 H -0.12 0.17 -0.26 -0.55 8.37 7.60 1og1A1 LEU 43 HA -0.09 0.02 0.44 -0.75 4.35 3.97 1og1A1 LEU 43 HB2 -0.24 -0.01 0.08 -0.04 1.64 1.42 1og1A1 LEU 43 HB3 -0.20 0.22 0.13 -0.04 1.64 1.74 1og1A1 LEU 43 HG 0.01 0.00 -0.31 -0.04 1.64 1.30 1og1A1 LEU 43 HD13 -0.19 -0.02 -0.01 -0.04 0.93 0.67 1og1A1 LEU 43 HD23 -0.14 -0.00 -0.02 -0.04 0.89 0.68 1og1A1 LYS 44 H -0.31 0.56 -0.03 -0.55 8.42 8.09 1og1A1 LYS 44 HA -1.47 -0.02 0.38 -0.75 4.32 2.46 1og1A1 LYS 44 HB2 -0.48 0.05 0.15 -0.04 1.87 1.55 1og1A1 LYS 44 HB3 -0.26 0.11 0.18 -0.04 1.79 1.77 1og1A1 LYS 44 HG2 -0.24 -0.02 -0.17 -0.04 1.46 0.99 1og1A1 LYS 44 HG3 -0.58 -0.05 0.04 -0.04 1.46 0.83 1og1A1 LYS 44 HD2 -0.04 0.04 -0.07 -0.04 1.69 1.58 1og1A1 LYS 44 HD3 -0.09 0.02 -0.02 -0.04 1.68 1.54 1og1A1 LYS 44 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1og1A1 LYS 44 HE3 0.06 -0.03 -0.03 -0.04 2.99 2.95 1og1A1 VAL 45 H -0.15 0.54 -0.16 -0.55 8.24 7.92 1og1A1 VAL 45 HA -0.06 0.03 0.46 -0.75 4.13 3.80 1og1A1 VAL 45 HB -0.06 0.08 0.15 -0.04 2.12 2.26 1og1A1 VAL 45 HG13 -0.02 -0.01 -0.12 -0.04 0.97 0.77 1og1A1 VAL 45 HG23 -0.05 0.03 0.05 -0.04 0.95 0.94 1og1A1 ALA 46 H -0.05 0.54 -0.07 -0.55 8.40 8.27 1og1A1 ALA 46 HA 0.01 0.01 0.50 -0.75 4.34 4.10 1og1A1 ALA 46 HB3 -0.01 0.01 0.13 -0.04 1.41 1.49 1og1A1 TRP 47 H 0.10 0.72 -0.18 -0.55 7.97 8.07 1og1A1 TRP 47 HA 0.08 0.01 0.42 -0.75 4.62 4.38 1og1A1 TRP 47 HB2 0.03 -0.00 0.04 -0.04 3.23 3.25 1og1A1 TRP 47 HB3 -0.30 0.12 0.13 -0.04 3.23 3.14 1og1A1 TRP 47 HD1 0.19 0.05 -0.26 -0.04 7.22 7.16 1og1A1 TRP 47 HE1 0.10 0.00 -0.08 -0.04 10.20 10.18 1og1A1 TRP 47 HE3 0.46 0.02 -0.09 -0.04 7.59 7.94 1og1A1 TRP 47 HZ2 -0.06 -0.04 -0.05 -0.04 7.44 7.25 1og1A1 TRP 47 HZ3 0.19 -0.03 -0.08 -0.04 7.13 7.16 1og1A1 TRP 47 HH2 -0.08 0.02 -0.01 -0.04 7.19 7.08 1og1A1 GLU 48 H 0.11 0.65 0.01 -0.55 8.60 8.81 1og1A1 GLU 48 HA 0.15 -0.01 0.44 -0.75 4.29 4.12 1og1A1 GLU 48 HB2 0.03 0.06 0.16 -0.04 2.09 2.30 1og1A1 GLU 48 HB3 0.06 -0.03 0.04 -0.04 1.99 2.01 1og1A1 GLU 48 HG2 0.15 -0.07 0.05 -0.04 2.34 2.43 1og1A1 GLU 48 HG3 0.02 0.32 0.16 -0.04 2.34 2.80 1og1A1 GLU 49 H 0.04 0.55 -0.15 -0.55 8.60 8.49 1og1A1 GLU 49 HA 0.04 0.04 0.58 -0.75 4.29 4.20 1og1A1 GLU 49 HB2 0.07 0.08 0.16 -0.04 2.09 2.36 1og1A1 GLU 49 HB3 0.10 -0.04 0.08 -0.04 1.99 2.08 1og1A1 GLU 49 HG2 0.03 -0.05 0.04 -0.04 2.34 2.32 1og1A1 GLU 49 HG3 0.02 0.26 0.16 -0.04 2.34 2.74 1og1A1 ALA 50 H 0.03 0.57 -0.13 -0.55 8.40 8.31 1og1A1 ALA 50 HA 0.09 0.03 0.41 -0.75 4.34 4.12 1og1A1 ALA 50 HB3 -0.05 -0.00 0.10 -0.04 1.41 1.41 1og1A1 LYS 51 H -0.17 0.62 -0.17 -0.55 8.42 8.14 1og1A1 LYS 51 HA -0.11 -0.03 0.43 -0.75 4.32 3.86 1og1A1 LYS 51 HB2 -0.24 0.01 0.10 -0.04 1.87 1.70 1og1A1 LYS 51 HB3 -0.02 0.15 0.14 -0.04 1.79 2.02 1og1A1 LYS 51 HG2 0.06 -0.03 -0.01 -0.04 1.46 1.44 1og1A1 LYS 51 HG3 0.03 0.02 -0.12 -0.04 1.46 1.34 1og1A1 LYS 51 HD2 0.16 -0.04 0.12 -0.04 1.69 1.88 1og1A1 LYS 51 HD3 -0.09 -0.02 0.03 -0.04 1.68 1.56 1og1A1 LYS 51 HE2 0.12 -0.05 -0.01 -0.04 2.99 3.01 1og1A1 LYS 51 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.90 1og1A1 LYS 52 H -0.01 0.41 -0.24 -0.55 8.42 8.03 1og1A1 LYS 52 HA -0.02 0.03 0.43 -0.75 4.32 4.01 1og1A1 LYS 52 HB2 0.00 0.14 0.17 -0.04 1.87 2.14 1og1A1 LYS 52 HB3 -0.01 -0.03 0.04 -0.04 1.79 1.75 1og1A1 LYS 52 HG2 0.00 -0.05 0.04 -0.04 1.46 1.41 1og1A1 LYS 52 HG3 0.01 0.20 0.14 -0.04 1.46 1.77 1og1A1 LYS 52 HD2 0.02 0.01 0.06 -0.04 1.69 1.73 1og1A1 LYS 52 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 1og1A1 LYS 52 HE2 0.02 -0.03 -0.00 -0.04 2.99 2.93 1og1A1 LYS 52 HE3 0.02 0.06 -0.03 -0.04 2.99 3.00 1og1A1 ARG 53 H -0.03 0.38 -0.13 -0.55 8.46 8.13 1og1A1 ARG 53 HA -0.09 0.05 0.42 -0.75 4.34 3.97 1og1A1 ARG 53 HB2 -0.19 -0.02 0.09 -0.04 1.90 1.74 1og1A1 ARG 53 HB3 -0.17 0.07 0.15 -0.04 1.80 1.80 1og1A1 ARG 53 HG2 -0.62 0.01 -0.07 -0.04 1.67 0.94 1og1A1 ARG 53 HG3 -0.16 0.01 -0.38 -0.04 1.67 1.10 1og1A1 ARG 53 HD2 -0.18 0.05 -0.07 -0.04 3.22 2.98 1og1A1 ARG 53 HD3 -0.15 -0.06 0.07 -0.04 3.22 3.04 1og1A1 TRP 54 H 0.10 0.61 -0.15 -0.55 7.97 7.98 1og1A1 TRP 54 HA -0.12 0.03 0.41 -0.75 4.62 4.19 1og1A1 TRP 54 HB2 -0.17 0.02 -0.01 -0.04 3.23 3.03 1og1A1 TRP 54 HB3 -0.19 0.10 0.17 -0.04 3.23 3.27 1og1A1 TRP 54 HD1 -0.17 0.02 -0.04 -0.04 7.22 6.99 1og1A1 TRP 54 HE1 -0.13 -0.09 -0.04 -0.04 10.20 9.90 1og1A1 TRP 54 HE3 -0.02 0.08 -0.04 -0.04 7.59 7.57 1og1A1 TRP 54 HZ2 -0.11 0.01 -0.17 -0.04 7.44 7.12 1og1A1 TRP 54 HZ3 -0.23 0.06 -0.12 -0.04 7.13 6.80 1og1A1 TRP 54 HH2 -1.44 0.07 -0.12 -0.04 7.19 5.65 1og1A1 ASN 55 H -0.05 0.56 -0.21 -0.55 8.53 8.28 1og1A1 ASN 55 HA -0.40 -0.05 0.35 -0.75 4.76 3.90 1og1A1 ASN 55 HB2 -0.09 0.26 0.18 -0.04 2.88 3.19 1og1A1 ASN 55 HB3 -0.12 -0.06 0.01 -0.04 2.79 2.57 1og1A1 ASN 55 HD21 -0.01 -0.09 -0.04 -0.04 7.03 6.85 1og1A1 ASN 55 HD22 -0.03 -0.01 0.02 -0.04 7.74 7.68 1og1A1 ASN 56 H -0.16 0.30 -0.44 -0.55 8.53 7.69 1og1A1 ASN 56 HA -0.15 0.04 0.53 -0.75 4.76 4.42 1og1A1 ASN 56 HB2 -0.12 0.16 0.16 -0.04 2.88 3.04 1og1A1 ASN 56 HB3 -0.11 -0.05 0.00 -0.04 2.79 2.59 1og1A1 ASN 56 HD21 -0.05 -0.07 -0.02 -0.04 7.03 6.84 1og1A1 ASN 56 HD22 -0.07 -0.01 0.00 -0.04 7.74 7.62 1og1A1 ILE 57 H -0.25 0.36 -0.05 -0.55 8.25 7.76 1og1A1 ILE 57 HA -0.17 0.04 0.53 -0.75 4.18 3.82 1og1A1 ILE 57 HB -0.14 -0.01 0.18 -0.04 1.89 1.88 1og1A1 ILE 57 HG12 -0.11 -0.00 0.01 -0.04 1.49 1.34 1og1A1 ILE 57 HG13 -0.12 0.06 0.01 -0.04 1.21 1.12 1og1A1 ILE 57 HG23 -0.11 -0.02 -0.21 -0.04 0.93 0.55 1og1A1 ILE 57 HD13 -0.03 -0.02 -0.07 -0.04 0.88 0.72 1og1A1 LYS 58 H -0.83 0.67 0.00 -0.55 8.42 7.70 1og1A1 LYS 58 HA -0.58 -0.03 0.27 -0.75 4.32 3.23 1og1A1 LYS 58 HB2 -2.07 -0.02 0.05 -0.04 1.87 -0.21 1og1A1 LYS 58 HB3 -0.69 0.14 0.06 -0.04 1.79 1.26 1og1A1 LYS 58 HG2 -0.24 0.02 -0.23 -0.04 1.46 0.98 1og1A1 LYS 58 HG3 -0.32 -0.03 -0.02 -0.04 1.46 1.05 1og1A1 LYS 58 HD2 -0.38 -0.07 -0.07 -0.04 1.69 1.12 1og1A1 LYS 58 HD3 -0.28 0.02 -0.04 -0.04 1.68 1.34 1og1A1 LYS 58 HE2 0.04 0.04 -0.05 -0.04 2.99 2.98 1og1A1 LYS 58 HE3 0.25 -0.01 -0.06 -0.04 2.99 3.12 1og1A1 PRO 59 HA -0.10 0.04 0.44 -0.51 4.44 4.32 1og1A1 PRO 59 HB2 -0.11 0.04 -0.02 -0.04 2.28 2.14 1og1A1 PRO 59 HB3 -0.09 -0.06 0.07 -0.04 2.02 1.90 1og1A1 PRO 59 HG2 -0.14 0.04 0.05 -0.04 2.03 1.93 1og1A1 PRO 59 HG3 -0.16 -0.05 0.04 -0.04 2.03 1.81 1og1A1 PRO 59 HD2 -0.22 0.31 -0.46 -0.04 3.68 3.28 1og1A1 PRO 59 HD3 -0.34 0.18 -0.13 -0.04 3.65 3.31 1og1A1 SER 60 H -0.14 0.47 -0.23 -0.55 8.46 8.01 1og1A1 SER 60 HA -0.09 -0.02 0.32 -0.75 4.49 3.95 1og1A1 SER 60 HB2 -0.10 -0.11 0.11 -0.04 3.95 3.81 1og1A1 SER 60 HB3 -0.11 -0.00 0.13 -0.04 3.93 3.91 1og1A1 ARG 61 H -0.12 0.44 -0.32 -0.55 8.46 7.91 1og1A1 ARG 61 HA -0.15 0.06 0.58 -0.75 4.34 4.08 1og1A1 ARG 61 HB2 -0.30 -0.08 0.15 -0.04 1.90 1.63 1og1A1 ARG 61 HB3 -0.20 0.06 -0.20 -0.04 1.80 1.41 1og1A1 ARG 61 HG2 -0.29 0.01 -0.19 -0.04 1.67 1.15 1og1A1 ARG 61 HG3 -1.06 0.08 -0.37 -0.04 1.67 0.28 1og1A1 ARG 61 HD2 -0.33 -0.06 -0.13 -0.04 3.22 2.66 1og1A1 ARG 61 HD3 -0.32 0.00 -0.06 -0.04 3.22 2.80 1og1A1 SER 62 H -0.24 0.09 0.16 -0.55 8.46 7.93 1og1A1 SER 62 HA -0.08 0.16 0.75 -0.75 4.49 4.57 1og1A1 SER 62 HB2 -0.03 0.02 0.07 -0.04 3.95 3.97 1og1A1 SER 62 HB3 -0.06 -0.00 0.04 -0.04 3.93 3.87 1og1A1 TYR 63 H 0.14 0.17 0.16 -0.55 8.29 8.20 1og1A1 TYR 63 HA -0.08 0.20 0.83 -0.75 4.56 4.76 1og1A1 TYR 63 HB2 0.16 0.01 0.01 -0.04 3.06 3.21 1og1A1 TYR 63 HB3 -0.37 0.00 0.03 -0.04 2.98 2.60 1og1A1 TYR 63 HD2 -0.11 -0.02 -0.07 -0.04 7.15 6.91 1og1A1 TYR 63 HE2 -0.20 0.12 -0.08 -0.04 6.85 6.65 1og1A1 PRO 64 HA 0.08 -0.00 0.39 -0.51 4.44 4.40 1og1A1 PRO 64 HB2 0.16 -0.04 -0.07 -0.04 2.28 2.29 1og1A1 PRO 64 HB3 0.08 0.09 0.11 -0.04 2.02 2.26 1og1A1 PRO 64 HG2 0.06 0.13 -0.15 -0.04 2.03 2.03 1og1A1 PRO 64 HG3 0.04 0.04 0.07 -0.04 2.03 2.13 1og1A1 PRO 64 HD2 -0.10 0.03 0.09 -0.04 3.68 3.66 1og1A1 PRO 64 HD3 -0.03 0.14 0.19 -0.04 3.65 3.91 1og1A1 LYS 65 H 0.09 0.10 0.18 -0.55 8.42 8.23 1og1A1 LYS 65 HA 0.13 0.06 0.46 -0.75 4.32 4.21 1og1A1 LYS 65 HB2 0.07 0.02 0.16 -0.04 1.87 2.09 1og1A1 LYS 65 HB3 0.08 0.01 0.14 -0.04 1.79 1.98 1og1A1 LYS 65 HG2 0.08 0.01 -0.25 -0.04 1.46 1.27 1og1A1 LYS 65 HG3 0.08 -0.02 0.05 -0.04 1.46 1.53 1og1A1 LYS 65 HD2 0.06 -0.02 -0.02 -0.04 1.69 1.67 1og1A1 LYS 65 HD3 0.05 0.01 0.02 -0.04 1.68 1.72 1og1A1 LYS 65 HE2 0.06 0.01 0.02 -0.04 2.99 3.03 1og1A1 LYS 65 HE3 0.05 -0.02 -0.04 -0.04 2.99 2.94 1og1A1 GLY 66 H 0.15 0.14 0.14 -0.55 8.43 8.32 1og1A1 GLY 66 HA2 0.15 -0.05 0.32 -0.51 4.01 3.92 1og1A1 GLY 66 HA3 0.12 0.15 0.67 -0.51 4.01 4.44 1og1A1 PHE 67 H 0.32 0.64 -0.38 -0.55 8.34 8.37 1og1A1 PHE 67 HA 0.14 -0.05 0.49 -0.75 4.62 4.45 1og1A1 PHE 67 HB2 0.11 0.08 -0.03 -0.04 3.15 3.27 1og1A1 PHE 67 HB3 0.23 0.02 0.03 -0.04 3.06 3.30 1og1A1 PHE 67 HD2 -0.02 0.03 -0.18 -0.04 7.28 7.07 1og1A1 PHE 67 HE2 -0.45 0.01 -0.08 -0.04 7.38 6.82 1og1A1 PHE 67 HZ -0.44 0.02 -0.25 -0.04 7.32 6.62 1og1A1 ASN 68 H 0.48 0.02 0.20 -0.55 8.53 8.69 1og1A1 ASN 68 HA 0.16 0.33 0.85 -0.75 4.76 5.34 1og1A1 ASN 68 HB2 0.02 -0.10 0.17 -0.04 2.88 2.93 1og1A1 ASN 68 HB3 0.11 0.15 -0.06 -0.04 2.79 2.95 1og1A1 ASN 68 HD21 -0.04 -0.02 0.04 -0.04 7.03 6.96 1og1A1 ASN 68 HD22 0.14 0.11 0.04 -0.04 7.74 7.98 1og1A1 ASP 69 H -0.06 0.22 0.14 -0.55 8.40 8.15 1og1A1 ASP 69 HA -0.11 0.15 0.31 -0.75 4.63 4.23 1og1A1 ASP 69 HB2 -0.26 -0.01 0.07 -0.04 2.71 2.48 1og1A1 ASP 69 HB3 -0.07 0.04 0.01 -0.04 2.70 2.64 1og1A1 PHE 70 H -0.44 0.09 -0.19 -0.55 8.34 7.25 1og1A1 PHE 70 HA -0.21 0.11 0.44 -0.75 4.62 4.20 1og1A1 PHE 70 HB2 -1.23 -0.02 0.04 -0.04 3.15 1.90 1og1A1 PHE 70 HB3 -2.15 0.01 -0.07 -0.04 3.06 0.80 1og1A1 PHE 70 HD2 -0.27 -0.02 -0.01 -0.04 7.28 6.94 1og1A1 PHE 70 HE2 -0.06 0.05 -0.01 -0.04 7.38 7.31 1og1A1 PHE 70 HZ -0.02 0.04 -0.01 -0.04 7.32 7.30 1og1A1 HIS 71 H -0.94 0.07 -0.19 -0.55 8.41 6.81 1og1A1 HIS 71 HA -0.47 0.09 0.33 -0.75 4.63 3.83 1og1A1 HIS 71 HB2 -1.82 0.13 0.09 -0.04 3.26 1.62 1og1A1 HIS 71 HB3 -1.33 0.05 0.02 -0.04 3.20 1.89 1og1A1 HIS 71 HD2 -0.22 0.12 0.04 -0.04 6.97 6.86 1og1A1 HIS 71 HE1 0.00 0.21 0.10 -0.04 7.75 8.03 1og1A1 GLY 72 H -1.02 0.46 -0.19 -0.55 8.43 7.14 1og1A1 GLY 72 HA2 -0.56 0.06 0.32 -0.51 4.01 3.32 1og1A1 GLY 72 HA3 -2.58 0.10 0.22 -0.51 4.01 1.24 1og1A1 THR 73 H -1.09 0.64 -0.13 -0.55 8.28 7.15 1og1A1 THR 73 HA -0.53 0.08 0.38 -0.75 4.39 3.57 1og1A1 THR 73 HB -1.25 0.01 0.10 -0.04 4.32 3.15 1og1A1 THR 73 HG23 -1.48 -0.04 -0.15 -0.04 1.22 -0.49 1og1A1 ALA 74 H -0.49 0.61 -0.27 -0.55 8.40 7.70 1og1A1 ALA 74 HA 0.06 -0.03 0.34 -0.75 4.34 3.95 1og1A1 ALA 74 HB3 -0.29 0.01 -0.03 -0.04 1.41 1.05 1og1A1 LEU 75 H -0.34 0.53 -0.18 -0.55 8.37 7.83 1og1A1 LEU 75 HA -0.15 -0.02 0.34 -0.75 4.35 3.76 1og1A1 LEU 75 HB2 -0.38 0.09 0.10 -0.04 1.64 1.41 1og1A1 LEU 75 HB3 -0.39 0.12 0.07 -0.04 1.64 1.40 1og1A1 LEU 75 HG -0.39 -0.02 -0.12 -0.04 1.64 1.07 1og1A1 LEU 75 HD13 -0.25 -0.02 -0.04 -0.04 0.93 0.58 1og1A1 LEU 75 HD23 -1.13 0.00 -0.10 -0.04 0.89 -0.39 1og1A1 VAL 76 H -0.10 0.57 -0.14 -0.55 8.24 8.02 1og1A1 VAL 76 HA 0.18 0.14 0.38 -0.75 4.13 4.08 1og1A1 VAL 76 HB -0.03 0.00 0.15 -0.04 2.12 2.20 1og1A1 VAL 76 HG13 -0.13 -0.01 -0.07 -0.04 0.97 0.72 1og1A1 VAL 76 HG23 0.24 0.08 0.04 -0.04 0.95 1.27 1og1A1 ALA 77 H 0.02 0.65 -0.20 -0.55 8.40 8.32 1og1A1 ALA 77 HA 0.22 -0.01 0.30 -0.75 4.34 4.10 1og1A1 ALA 77 HB3 0.22 -0.00 0.03 -0.04 1.41 1.61 1og1A1 TYR 78 H 0.29 0.54 -0.28 -0.55 8.29 8.28 1og1A1 TYR 78 HA 0.17 -0.09 0.29 -0.75 4.56 4.17 1og1A1 TYR 78 HB2 0.04 0.00 0.05 -0.04 3.06 3.11 1og1A1 TYR 78 HB3 -0.00 0.16 0.10 -0.04 2.98 3.19 1og1A1 TYR 78 HD2 0.12 0.01 -0.19 -0.04 7.15 7.05 1og1A1 TYR 78 HE2 0.24 -0.02 -0.09 -0.04 6.85 6.94 1og1A1 THR 79 H 0.25 0.51 -0.20 -0.55 8.28 8.29 1og1A1 THR 79 HA 0.07 0.00 0.43 -0.75 4.39 4.14 1og1A1 THR 79 HB 0.21 -0.17 0.17 -0.04 4.32 4.49 1og1A1 THR 79 HG23 0.22 0.06 -0.04 -0.04 1.22 1.42 1og1A1 GLY 80 H 0.02 0.31 -0.77 -0.55 8.43 7.44 1og1A1 GLY 80 HA2 -0.61 0.10 0.73 -0.51 4.01 3.72 1og1A1 GLY 80 HA3 -0.48 0.01 0.37 -0.51 4.01 3.40 1og1A1 SER 81 H -0.29 0.14 0.16 -0.55 8.46 7.93 1og1A1 SER 81 HA -0.11 0.10 0.28 -0.75 4.49 4.00 1og1A1 SER 81 HB2 -0.07 -0.00 0.13 -0.04 3.95 3.96 1og1A1 SER 81 HB3 -0.12 0.05 0.16 -0.04 3.93 3.97 1og1A1 ILE 82 H -0.11 0.25 -0.51 -0.55 8.25 7.34 1og1A1 ILE 82 HA -0.03 0.05 0.36 -0.75 4.18 3.81 1og1A1 ILE 82 HB -0.06 -0.00 0.02 -0.04 1.89 1.80 1og1A1 ILE 82 HG12 -0.15 0.00 -0.04 -0.04 1.49 1.26 1og1A1 ILE 82 HG13 0.01 -0.11 0.05 -0.04 1.21 1.12 1og1A1 ILE 82 HG23 -0.13 0.07 -0.32 -0.04 0.93 0.51 1og1A1 ILE 82 HD13 0.03 0.02 -0.15 -0.04 0.88 0.75 1og1A1 ALA 83 H -0.18 0.59 -0.15 -0.55 8.40 8.11 1og1A1 ALA 83 HA -0.05 -0.05 0.29 -0.75 4.34 3.78 1og1A1 ALA 83 HB3 -0.52 0.13 0.11 -0.04 1.41 1.09 1og1A1 VAL 84 H -0.03 0.25 -0.18 -0.55 8.24 7.74 1og1A1 VAL 84 HA 0.05 0.09 0.42 -0.75 4.13 3.93 1og1A1 VAL 84 HB 0.02 0.04 0.12 -0.04 2.12 2.26 1og1A1 VAL 84 HG13 0.04 0.01 -0.11 -0.04 0.97 0.87 1og1A1 VAL 84 HG23 0.03 0.02 0.04 -0.04 0.95 0.99 1og1A1 ASP 85 H 0.05 0.20 -0.09 -0.55 8.40 8.00 1og1A1 ASP 85 HA 0.08 0.07 0.42 -0.75 4.63 4.44 1og1A1 ASP 85 HB2 0.13 0.07 0.09 -0.04 2.71 2.95 1og1A1 ASP 85 HB3 0.18 -0.02 0.00 -0.04 2.70 2.83 1og1A1 PHE 86 H 0.09 0.52 -0.17 -0.55 8.34 8.23 1og1A1 PHE 86 HA -1.07 -0.01 0.43 -0.75 4.62 3.22 1og1A1 PHE 86 HB2 -0.44 -0.03 0.02 -0.04 3.15 2.66 1og1A1 PHE 86 HB3 -0.04 0.14 0.10 -0.04 3.06 3.22 1og1A1 PHE 86 HD2 -0.21 0.02 -0.03 -0.04 7.28 7.01 1og1A1 PHE 86 HE2 0.29 -0.01 -0.06 -0.04 7.38 7.55 1og1A1 PHE 86 HZ 0.33 0.01 -0.04 -0.04 7.32 7.58 1og1A1 ASN 87 H 0.10 0.78 -0.01 -0.55 8.53 8.85 1og1A1 ASN 87 HA -0.20 -0.07 0.43 -0.75 4.76 4.17 1og1A1 ASN 87 HB2 0.08 0.15 0.20 -0.04 2.88 3.27 1og1A1 ASN 87 HB3 0.07 -0.03 0.04 -0.04 2.79 2.83 1og1A1 ASN 87 HD21 0.35 -0.01 -0.00 -0.04 7.03 7.33 1og1A1 ASN 87 HD22 0.14 -0.04 -0.02 -0.04 7.74 7.77 1og1A1 ARG 88 H 0.03 0.43 -0.31 -0.55 8.46 8.06 1og1A1 ARG 88 HA 0.07 0.03 0.43 -0.75 4.34 4.12 1og1A1 ARG 88 HB2 0.07 0.05 0.11 -0.04 1.90 2.09 1og1A1 ARG 88 HB3 0.08 0.08 0.16 -0.04 1.80 2.08 1og1A1 ARG 88 HG2 0.08 -0.01 -0.27 -0.04 1.67 1.44 1og1A1 ARG 88 HG3 0.07 -0.02 0.02 -0.04 1.67 1.70 1og1A1 ARG 88 HD2 0.06 -0.00 -0.01 -0.04 3.22 3.23 1og1A1 ARG 88 HD3 0.07 -0.01 -0.01 -0.04 3.22 3.23 1og1A1 ALA 89 H 0.06 0.51 -0.10 -0.55 8.40 8.33 1og1A1 ALA 89 HA 0.22 0.05 0.35 -0.75 4.34 4.20 1og1A1 ALA 89 HB3 0.29 0.01 0.10 -0.04 1.41 1.77 1og1A1 VAL 90 H 0.02 0.49 -0.27 -0.55 8.24 7.93 1og1A1 VAL 90 HA 0.14 -0.03 0.47 -0.75 4.13 3.95 1og1A1 VAL 90 HB -0.09 0.10 0.18 -0.04 2.12 2.27 1og1A1 VAL 90 HG13 0.08 -0.00 -0.09 -0.04 0.97 0.92 1og1A1 VAL 90 HG23 -0.12 0.01 0.01 -0.04 0.95 0.81 1og1A1 ARG 91 H 0.07 0.68 0.01 -0.55 8.46 8.66 1og1A1 ARG 91 HA 0.09 -0.05 0.39 -0.75 4.34 4.02 1og1A1 ARG 91 HB2 0.09 0.02 0.16 -0.04 1.90 2.13 1og1A1 ARG 91 HB3 0.09 0.09 0.22 -0.04 1.80 2.15 1og1A1 ARG 91 HG2 0.09 -0.03 -0.17 -0.04 1.67 1.51 1og1A1 ARG 91 HG3 0.11 -0.01 0.05 -0.04 1.67 1.78 1og1A1 ARG 91 HD2 0.08 0.00 -0.02 -0.04 3.22 3.24 1og1A1 ARG 91 HD3 0.10 -0.02 -0.00 -0.04 3.22 3.26 1og1A1 GLU 92 H 0.11 0.70 -0.18 -0.55 8.60 8.68 1og1A1 GLU 92 HA 0.09 0.08 0.62 -0.75 4.29 4.32 1og1A1 GLU 92 HB2 0.09 0.08 0.05 -0.04 2.09 2.27 1og1A1 GLU 92 HB3 0.06 -0.08 0.15 -0.04 1.99 2.08 1og1A1 GLU 92 HG2 0.07 -0.03 -0.06 -0.04 2.34 2.28 1og1A1 GLU 92 HG3 0.08 0.07 0.03 -0.04 2.34 2.48 1og1A1 PHE 93 H 0.20 0.37 -0.66 -0.55 8.34 7.70 1og1A1 PHE 93 HA -0.06 0.05 0.25 -0.75 4.62 4.09 1og1A1 PHE 93 HB2 -0.24 0.05 0.24 -0.04 3.15 3.16 1og1A1 PHE 93 HB3 -0.09 0.07 0.17 -0.04 3.06 3.17 1og1A1 PHE 93 HD2 -0.69 0.06 -0.14 -0.04 7.28 6.46 1og1A1 PHE 93 HE2 -0.64 -0.02 -0.06 -0.04 7.38 6.62 1og1A1 PHE 93 HZ -0.53 0.00 -0.03 -0.04 7.32 6.73 1og1A1 LYS 94 H 0.29 0.62 0.08 -0.55 8.42 8.86 1og1A1 LYS 94 HA 0.06 -0.00 0.37 -0.75 4.32 3.98 1og1A1 LYS 94 HB2 0.35 0.07 0.13 -0.04 1.87 2.38 1og1A1 LYS 94 HB3 0.14 -0.05 0.09 -0.04 1.79 1.93 1og1A1 LYS 94 HG2 0.08 0.00 -0.09 -0.04 1.46 1.41 1og1A1 LYS 94 HG3 0.16 -0.03 0.06 -0.04 1.46 1.62 1og1A1 LYS 94 HD2 0.17 0.03 0.03 -0.04 1.69 1.88 1og1A1 LYS 94 HD3 0.10 -0.02 -0.03 -0.04 1.68 1.68 1og1A1 LYS 94 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.92 1og1A1 LYS 94 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.96 1og1A1 GLU 95 H 0.03 0.09 -0.62 -0.55 8.60 7.55 1og1A1 GLU 95 HA 0.00 -0.03 0.32 -0.75 4.29 3.84 1og1A1 GLU 95 HB2 0.01 0.37 0.14 -0.04 2.09 2.56 1og1A1 GLU 95 HB3 0.00 -0.05 0.01 -0.04 1.99 1.91 1og1A1 GLU 95 HG2 0.04 -0.02 0.03 -0.04 2.34 2.35 1og1A1 GLU 95 HG3 0.03 -0.03 0.02 -0.04 2.34 2.31 1og1A1 ASN 96 H -0.10 0.31 -0.14 -0.55 8.53 8.05 1og1A1 ASN 96 HA -0.09 0.20 0.75 -0.75 4.76 4.86 1og1A1 ASN 96 HB2 -0.05 -0.13 0.19 -0.04 2.88 2.85 1og1A1 ASN 96 HB3 -0.04 0.07 -0.04 -0.04 2.79 2.74 1og1A1 ASN 96 HD21 -0.00 0.03 0.04 -0.04 7.03 7.06 1og1A1 ASN 96 HD22 -0.03 -0.13 0.14 -0.04 7.74 7.68 1og1A1 PRO 97 HA -0.69 0.00 0.32 -0.51 4.44 3.56 1og1A1 PRO 97 HB2 -0.62 -0.06 0.15 -0.04 2.28 1.71 1og1A1 PRO 97 HB3 -1.98 0.01 -0.04 -0.04 2.02 -0.03 1og1A1 PRO 97 HG2 -0.19 -0.02 -0.06 -0.04 2.03 1.72 1og1A1 PRO 97 HG3 -0.21 0.01 0.02 -0.04 2.03 1.80 1og1A1 PRO 97 HD2 -0.16 0.14 -0.07 -0.04 3.68 3.55 1og1A1 PRO 97 HD3 -0.29 0.25 -0.15 -0.04 3.65 3.42 1og1A1 GLY 98 H -0.13 0.56 -0.28 -0.55 8.43 8.03 1og1A1 GLY 98 HA2 -0.03 0.17 0.86 -0.51 4.01 4.50 1og1A1 GLY 98 HA3 -0.04 0.02 0.26 -0.51 4.01 3.74 1og1A1 GLN 99 H -0.10 0.36 0.18 -0.55 8.47 8.37 1og1A1 GLN 99 HA -0.27 0.24 0.89 -0.75 4.36 4.47 1og1A1 GLN 99 HB2 -0.05 0.07 0.19 -0.04 2.15 2.32 1og1A1 GLN 99 HB3 -0.10 -0.03 0.25 -0.04 2.02 2.10 1og1A1 GLN 99 HG2 0.06 0.06 -0.02 -0.04 2.40 2.45 1og1A1 GLN 99 HG3 -0.00 -0.02 -0.07 -0.04 2.39 2.26 1og1A1 GLN 99 HE21 0.06 -0.01 0.03 -0.04 6.97 7.00 1og1A1 GLN 99 HE22 0.09 0.02 0.01 -0.04 7.69 7.77 1og1A1 PHE 100 H -0.05 0.26 -0.44 -0.55 8.34 7.55 1og1A1 PHE 100 HA -0.04 0.18 0.77 -0.75 4.62 4.77 1og1A1 PHE 100 HB2 0.02 0.09 -0.06 -0.04 3.15 3.16 1og1A1 PHE 100 HB3 0.05 0.02 0.07 -0.04 3.06 3.16 1og1A1 PHE 100 HD2 0.10 0.07 -0.11 -0.04 7.28 7.30 1og1A1 PHE 100 HE2 0.16 0.01 -0.34 -0.04 7.38 7.17 1og1A1 PHE 100 HZ 0.46 0.03 -0.12 -0.04 7.32 7.65 1og1A1 HIS 101 H -0.27 0.29 -0.00 -0.55 8.41 7.89 1og1A1 HIS 101 HA -0.25 0.17 0.86 -0.75 4.63 4.66 1og1A1 HIS 101 HB2 -0.29 0.01 0.11 -0.04 3.26 3.05 1og1A1 HIS 101 HB3 -0.25 0.07 0.13 -0.04 3.20 3.11 1og1A1 HIS 101 HD2 -0.10 0.00 -0.21 -0.04 6.97 6.61 1og1A1 HIS 101 HE1 -0.02 -0.00 0.02 -0.04 7.75 7.71 1og1A1 TYR 102 H -0.76 0.25 -0.43 -0.55 8.29 6.80 1og1A1 TYR 102 HA -0.02 0.14 0.62 -0.75 4.56 4.55 1og1A1 TYR 102 HB2 -0.54 0.08 -0.08 -0.04 3.06 2.47 1og1A1 TYR 102 HB3 0.40 -0.09 0.11 -0.04 2.98 3.36 1og1A1 TYR 102 HD2 -0.27 -0.06 -0.10 -0.04 7.15 6.67 1og1A1 TYR 102 HE2 -0.10 0.03 -0.06 -0.04 6.85 6.68 1og1A1 LYS 103 H -0.15 0.28 -0.02 -0.55 8.42 7.97 1og1A1 LYS 103 HA 0.34 0.10 0.34 -0.75 4.32 4.34 1og1A1 LYS 103 HB2 -0.16 -0.03 0.09 -0.04 1.87 1.72 1og1A1 LYS 103 HB3 -0.23 0.03 -0.00 -0.04 1.79 1.55 1og1A1 LYS 103 HG2 -0.65 -0.00 0.03 -0.04 1.46 0.79 1og1A1 LYS 103 HG3 -0.23 0.11 0.13 -0.04 1.46 1.43 1og1A1 LYS 103 HD2 -0.31 -0.02 0.03 -0.04 1.69 1.35 1og1A1 LYS 103 HD3 -1.00 -0.02 0.02 -0.04 1.68 0.64 1og1A1 LYS 103 HE2 -0.22 0.02 0.01 -0.04 2.99 2.76 1og1A1 LYS 103 HE3 -0.56 -0.01 0.02 -0.04 2.99 2.40 1og1A1 ALA 104 H -0.04 0.15 -0.21 -0.55 8.40 7.76 1og1A1 ALA 104 HA -0.10 0.12 0.45 -0.75 4.34 4.05 1og1A1 ALA 104 HB3 -0.17 0.01 -0.07 -0.04 1.41 1.14 1og1A1 PHE 105 H 0.22 0.03 -0.32 -0.55 8.34 7.73 1og1A1 PHE 105 HA 0.17 0.06 0.29 -0.75 4.62 4.39 1og1A1 PHE 105 HB2 0.11 0.01 0.04 -0.04 3.15 3.27 1og1A1 PHE 105 HB3 0.20 0.03 0.04 -0.04 3.06 3.29 1og1A1 PHE 105 HD2 -0.38 0.00 -0.15 -0.04 7.28 6.71 1og1A1 PHE 105 HE2 -0.34 0.03 -0.07 -0.04 7.38 6.96 1og1A1 PHE 105 HZ 0.00 0.08 -0.09 -0.04 7.32 7.27 1og1A1 HIS 106 H 0.59 0.77 -0.19 -0.55 8.41 9.03 1og1A1 HIS 106 HA 0.52 0.03 0.37 -0.75 4.63 4.80 1og1A1 HIS 106 HB2 1.02 0.04 0.06 -0.04 3.26 4.34 1og1A1 HIS 106 HB3 0.76 0.06 0.06 -0.04 3.20 4.04 1og1A1 HIS 106 HD2 0.70 -0.00 -0.00 -0.04 6.97 7.61 1og1A1 HIS 106 HE1 0.02 0.26 -0.11 -0.04 7.75 7.89 1og1A1 TYR 107 H 0.36 0.35 -0.31 -0.55 8.29 8.14 1og1A1 TYR 107 HA -0.31 0.02 0.32 -0.75 4.56 3.83 1og1A1 TYR 107 HB2 -0.28 -0.02 0.06 -0.04 3.06 2.78 1og1A1 TYR 107 HB3 -0.43 0.10 0.15 -0.04 2.98 2.76 1og1A1 TYR 107 HD2 -1.81 -0.01 -0.12 -0.04 7.15 5.17 1og1A1 TYR 107 HE2 -0.24 0.01 -0.12 -0.04 6.85 6.46 1og1A1 TYR 108 H -0.16 0.62 -0.09 -0.55 8.29 8.12 1og1A1 TYR 108 HA -0.39 -0.00 0.29 -0.75 4.56 3.70 1og1A1 TYR 108 HB2 -0.11 0.07 0.04 -0.04 3.06 3.02 1og1A1 TYR 108 HB3 -0.10 0.01 -0.25 -0.04 2.98 2.60 1og1A1 TYR 108 HD2 -0.13 -0.00 -0.16 -0.04 7.15 6.82 1og1A1 TYR 108 HE2 -0.38 0.03 -0.14 -0.04 6.85 6.33 1og1A1 LEU 109 H -0.37 0.63 -0.20 -0.55 8.37 7.88 1og1A1 LEU 109 HA -0.40 0.02 0.36 -0.75 4.35 3.58 1og1A1 LEU 109 HB2 -0.95 0.01 0.00 -0.04 1.64 0.66 1og1A1 LEU 109 HB3 -0.70 0.06 0.05 -0.04 1.64 1.01 1og1A1 LEU 109 HG -1.02 -0.01 -0.25 -0.04 1.64 0.32 1og1A1 LEU 109 HD13 -0.45 0.01 -0.15 -0.04 0.93 0.30 1og1A1 LEU 109 HD23 -1.14 -0.01 -0.10 -0.04 0.89 -0.39 1og1A1 THR 110 H -0.18 0.63 -0.15 -0.55 8.28 8.04 1og1A1 THR 110 HA 0.34 -0.01 0.41 -0.75 4.39 4.38 1og1A1 THR 110 HB 0.05 0.04 0.12 -0.04 4.32 4.49 1og1A1 THR 110 HG23 0.36 -0.00 -0.10 -0.04 1.22 1.44 1og1A1 ARG 111 H -0.40 0.74 -0.10 -0.55 8.46 8.14 1og1A1 ARG 111 HA -0.16 0.03 0.40 -0.75 4.34 3.86 1og1A1 ARG 111 HB2 -0.88 -0.00 0.05 -0.04 1.90 1.03 1og1A1 ARG 111 HB3 -0.42 0.02 0.06 -0.04 1.80 1.43 1og1A1 ARG 111 HG2 -0.10 -0.05 -0.03 -0.04 1.67 1.45 1og1A1 ARG 111 HG3 -0.45 0.01 -0.09 -0.04 1.67 1.11 1og1A1 ARG 111 HD2 -0.09 0.02 0.06 -0.04 3.22 3.17 1og1A1 ARG 111 HD3 -0.02 -0.04 0.00 -0.04 3.22 3.12 1og1A1 ALA 112 H -0.22 0.57 -0.19 -0.55 8.40 8.01 1og1A1 ALA 112 HA -0.27 -0.04 0.37 -0.75 4.34 3.64 1og1A1 ALA 112 HB3 -0.20 0.02 0.09 -0.04 1.41 1.27 1og1A1 LEU 113 H -0.07 0.49 -0.16 -0.55 8.37 8.09 1og1A1 LEU 113 HA -0.00 0.01 0.44 -0.75 4.35 4.04 1og1A1 LEU 113 HB2 0.09 0.08 0.11 -0.04 1.64 1.88 1og1A1 LEU 113 HB3 0.03 0.04 0.02 -0.04 1.64 1.69 1og1A1 LEU 113 HG -0.06 0.17 0.02 -0.04 1.64 1.72 1og1A1 LEU 113 HD13 0.14 -0.01 -0.18 -0.04 0.93 0.84 1og1A1 LEU 113 HD23 -0.09 -0.03 -0.09 -0.04 0.89 0.64 1og1A1 GLN 114 H 0.01 0.47 -0.14 -0.55 8.47 8.26 1og1A1 GLN 114 HA 0.07 0.04 0.42 -0.75 4.36 4.14 1og1A1 GLN 114 HB2 -0.00 0.02 0.17 -0.04 2.15 2.30 1og1A1 GLN 114 HB3 0.04 -0.04 0.02 -0.04 2.02 2.00 1og1A1 GLN 114 HG2 0.13 -0.03 0.03 -0.04 2.40 2.49 1og1A1 GLN 114 HG3 0.15 0.11 0.05 -0.04 2.39 2.66 1og1A1 GLN 114 HE21 0.05 0.40 0.08 -0.04 6.97 7.46 1og1A1 GLN 114 HE22 0.09 -0.07 0.02 -0.04 7.69 7.69 1og1A1 LEU 115 H -0.02 0.57 -0.16 -0.55 8.37 8.22 1og1A1 LEU 115 HA 0.05 0.03 0.42 -0.75 4.35 4.10 1og1A1 LEU 115 HB2 0.14 0.07 0.10 -0.04 1.64 1.91 1og1A1 LEU 115 HB3 0.17 -0.06 -0.05 -0.04 1.64 1.66 1og1A1 LEU 115 HG -0.13 0.08 0.02 -0.04 1.64 1.57 1og1A1 LEU 115 HD13 -0.36 -0.05 -0.25 -0.04 0.93 0.24 1og1A1 LEU 115 HD23 0.03 0.01 -0.05 -0.04 0.89 0.83 1og1A1 LEU 116 H 0.08 0.41 -0.20 -0.55 8.37 8.11 1og1A1 LEU 116 HA 0.06 0.06 0.58 -0.75 4.35 4.30 1og1A1 LEU 116 HB2 0.04 0.04 0.09 -0.04 1.64 1.77 1og1A1 LEU 116 HB3 0.07 -0.09 0.05 -0.04 1.64 1.62 1og1A1 LEU 116 HG 0.17 0.11 0.01 -0.04 1.64 1.89 1og1A1 LEU 116 HD13 -0.14 -0.04 -0.12 -0.04 0.93 0.58 1og1A1 LEU 116 HD23 -0.09 -0.01 -0.02 -0.04 0.89 0.73 1og1A1 SER 117 H 0.06 0.44 -0.26 -0.55 8.46 8.15 1og1A1 SER 117 HA 0.07 -0.05 0.54 -0.75 4.49 4.30 1og1A1 SER 117 HB2 0.05 0.08 0.03 -0.04 3.95 4.07 1og1A1 SER 117 HB3 0.05 0.06 0.17 -0.04 3.93 4.17 1og1A1 ASN 118 H 0.06 0.08 0.26 -0.55 8.53 8.39 1og1A1 ASN 118 HA 0.03 0.21 0.69 -0.75 4.76 4.94 1og1A1 ASN 118 HB2 0.02 -0.02 0.11 -0.04 2.88 2.95 1og1A1 ASN 118 HB3 0.04 0.07 0.10 -0.04 2.79 2.95 1og1A1 ASN 118 HD21 0.04 -0.03 0.07 -0.04 7.03 7.08 1og1A1 ASN 118 HD22 0.04 0.03 0.06 -0.04 7.74 7.83 1og1A1 GLY 119 H 0.03 0.08 0.02 -0.55 8.43 8.02 1og1A1 GLY 119 HA2 0.01 0.11 0.30 -0.51 4.01 3.93 1og1A1 GLY 119 HA3 0.01 0.18 0.90 -0.51 4.01 4.59 1og1A1 ASP 120 H -0.01 -0.05 -0.01 -0.55 8.40 7.79 1og1A1 ASP 120 HA -0.09 0.01 0.41 -0.75 4.63 4.21 1og1A1 ASP 120 HB2 -0.08 -0.04 0.06 -0.04 2.71 2.61 1og1A1 ASP 120 HB3 -0.26 0.10 0.03 -0.04 2.70 2.53 1og1A1 CYS 121 H -0.17 0.07 0.25 -0.55 8.50 8.10 1og1A1 CYS 121 HA -0.09 0.28 1.10 -0.75 4.58 5.11 1og1A1 CYS 121 HB2 -0.08 -0.08 0.07 -0.04 2.97 2.84 1og1A1 CYS 121 HB3 -0.04 0.00 0.01 -0.04 2.97 2.91 1og1A1 HIS 122 H 0.03 0.74 0.40 -0.55 8.41 9.03 1og1A1 HIS 122 HA -0.02 0.17 0.94 -0.75 4.63 4.96 1og1A1 HIS 122 HB2 -0.01 -0.07 -0.12 -0.04 3.26 3.02 1og1A1 HIS 122 HB3 -0.03 0.04 -0.14 -0.04 3.20 3.02 1og1A1 HIS 122 HD2 -0.07 -0.01 -0.03 -0.04 6.97 6.81 1og1A1 HIS 122 HE1 0.03 0.04 -0.14 -0.04 7.75 7.63 1og1A1 SER 123 H 0.06 0.20 0.17 -0.55 8.46 8.33 1og1A1 SER 123 HA -0.07 0.22 0.90 -0.75 4.49 4.78 1og1A1 SER 123 HB2 -0.00 -0.03 0.24 -0.04 3.95 4.11 1og1A1 SER 123 HB3 -0.11 0.03 0.06 -0.04 3.93 3.87 1og1A1 VAL 124 H -0.20 0.82 0.32 -0.55 8.24 8.63 1og1A1 VAL 124 HA -0.17 0.30 1.00 -0.75 4.13 4.51 1og1A1 VAL 124 HB -0.07 -0.06 -0.06 -0.04 2.12 1.89 1og1A1 VAL 124 HG13 -0.03 -0.03 -0.44 -0.04 0.97 0.43 1og1A1 VAL 124 HG23 -0.09 0.01 -0.24 -0.04 0.95 0.59 1og1A1 TYR 125 H 0.04 0.55 0.33 -0.55 8.29 8.65 1og1A1 TYR 125 HA -0.04 0.36 1.06 -0.75 4.56 5.19 1og1A1 TYR 125 HB2 -0.04 -0.05 -0.07 -0.04 3.06 2.87 1og1A1 TYR 125 HB3 -0.06 0.05 0.02 -0.04 2.98 2.95 1og1A1 TYR 125 HD2 -0.05 0.10 -0.24 -0.04 7.15 6.92 1og1A1 TYR 125 HE2 -0.01 0.08 -0.05 -0.04 6.85 6.83 1og1A1 ARG 126 H 0.11 0.60 0.33 -0.55 8.46 8.96 1og1A1 ARG 126 HA -0.03 0.08 0.99 -0.75 4.34 4.63 1og1A1 ARG 126 HB2 -0.16 0.01 -0.01 -0.04 1.90 1.70 1og1A1 ARG 126 HB3 -0.01 -0.09 0.10 -0.04 1.80 1.75 1og1A1 ARG 126 HG2 0.02 0.04 -0.27 -0.04 1.67 1.41 1og1A1 ARG 126 HG3 -0.16 0.12 0.12 -0.04 1.67 1.72 1og1A1 ARG 126 HD2 -0.58 0.08 -0.06 -0.04 3.22 2.61 1og1A1 ARG 126 HD3 -0.82 -0.10 -0.09 -0.04 3.22 2.17 1og1A1 GLY 127 H 0.05 0.12 0.22 -0.55 8.43 8.27 1og1A1 GLY 127 HA2 0.28 0.19 1.08 -0.51 4.01 5.05 1og1A1 GLY 127 HA3 0.28 0.36 0.37 -0.51 4.01 4.51 1og1A1 THR 128 H 0.48 0.40 0.41 -0.55 8.28 9.02 1og1A1 THR 128 HA 0.26 0.24 0.88 -0.75 4.39 5.01 1og1A1 THR 128 HB 0.38 -0.15 0.23 -0.04 4.32 4.74 1og1A1 THR 128 HG23 0.36 0.02 -0.18 -0.04 1.22 1.39 1og1A1 LYS 129 H 0.16 0.13 0.19 -0.55 8.42 8.34 1og1A1 LYS 129 HA -0.05 0.10 0.87 -0.75 4.32 4.48 1og1A1 LYS 129 HB2 0.05 0.00 -0.00 -0.04 1.87 1.88 1og1A1 LYS 129 HB3 -0.01 -0.05 0.03 -0.04 1.79 1.72 1og1A1 LYS 129 HG2 -0.04 -0.08 -0.49 -0.04 1.46 0.81 1og1A1 LYS 129 HG3 0.09 0.20 -0.47 -0.04 1.46 1.23 1og1A1 LYS 129 HD2 0.02 -0.02 -0.14 -0.04 1.69 1.51 1og1A1 LYS 129 HD3 -0.03 -0.09 -0.15 -0.04 1.68 1.38 1og1A1 LYS 129 HE2 0.00 0.08 -0.47 -0.04 2.99 2.55 1og1A1 LYS 129 HE3 0.04 0.09 -0.51 -0.04 2.99 2.56 1og1A1 THR 130 H 0.17 0.06 0.02 -0.55 8.28 7.98 1og1A1 THR 130 HA 0.01 0.21 0.85 -0.75 4.39 4.70 1og1A1 THR 130 HB 0.03 -0.04 0.06 -0.04 4.32 4.33 1og1A1 THR 130 HG23 -0.16 0.05 -0.08 -0.04 1.22 0.99 1og1A1 ARG 131 H -0.05 0.18 0.18 -0.55 8.46 8.22 1og1A1 ARG 131 HA 0.08 0.05 0.34 -0.75 4.34 4.05 1og1A1 ARG 131 HB2 -0.01 0.25 0.13 -0.04 1.90 2.23 1og1A1 ARG 131 HB3 -0.16 -0.12 0.14 -0.04 1.80 1.62 1og1A1 ARG 131 HG2 0.03 -0.07 -0.06 -0.04 1.67 1.52 1og1A1 ARG 131 HG3 -0.19 -0.05 -0.42 -0.04 1.67 0.97 1og1A1 ARG 131 HD2 0.21 0.11 0.08 -0.04 3.22 3.58 1og1A1 ARG 131 HD3 0.12 -0.15 0.04 -0.04 3.22 3.19 1og1A1 PHE 132 H 0.23 0.19 0.10 -0.55 8.34 8.31 1og1A1 PHE 132 HA 0.05 0.24 0.92 -0.75 4.62 5.08 1og1A1 PHE 132 HB2 0.09 -0.03 0.01 -0.04 3.15 3.18 1og1A1 PHE 132 HB3 0.23 -0.05 -0.20 -0.04 3.06 3.00 1og1A1 PHE 132 HD2 0.26 0.04 -0.23 -0.04 7.28 7.30 1og1A1 PHE 132 HE2 0.20 -0.00 -0.07 -0.04 7.38 7.46 1og1A1 PHE 132 HZ 0.15 -0.03 -0.05 -0.04 7.32 7.35 1og1A1 HIS 133 H 0.14 0.77 0.27 -0.55 8.41 9.04 1og1A1 HIS 133 HA 0.13 0.17 0.87 -0.75 4.63 5.05 1og1A1 HIS 133 HB2 0.06 -0.01 0.00 -0.04 3.26 3.27 1og1A1 HIS 133 HB3 0.06 0.03 -0.13 -0.04 3.20 3.11 1og1A1 HIS 133 HD2 0.02 -0.01 -0.12 -0.04 6.97 6.82 1og1A1 HIS 133 HE1 0.09 0.03 -0.06 -0.04 7.75 7.76 1og1A1 TYR 134 H 0.30 0.20 0.09 -0.55 8.29 8.33 1og1A1 TYR 134 HA 0.12 0.16 0.69 -0.75 4.56 4.77 1og1A1 TYR 134 HB2 0.09 0.04 0.03 -0.04 3.06 3.18 1og1A1 TYR 134 HB3 0.06 0.02 0.16 -0.04 2.98 3.18 1og1A1 TYR 134 HD2 0.05 0.13 -0.01 -0.04 7.15 7.28 1og1A1 TYR 134 HE2 0.03 0.14 -0.09 -0.04 6.85 6.89 1og1A1 THR 135 H -0.04 0.50 0.32 -0.55 8.28 8.51 1og1A1 THR 135 HA -0.15 0.24 0.73 -0.75 4.39 4.45 1og1A1 THR 135 HB -0.07 0.02 0.20 -0.04 4.32 4.43 1og1A1 THR 135 HG23 0.03 0.03 -0.04 -0.04 1.22 1.20 1og1A1 GLY 136 H -1.59 0.09 -0.49 -0.55 8.43 5.90 1og1A1 GLY 136 HA2 -0.78 0.01 0.23 -0.51 4.01 2.96 1og1A1 GLY 136 HA3 -0.31 0.11 0.31 -0.51 4.01 3.61 1og1A1 ALA 137 H -0.24 0.06 -0.15 -0.55 8.40 7.52 1og1A1 ALA 137 HA -0.03 0.15 0.31 -0.75 4.34 4.01 1og1A1 ALA 137 HB3 0.04 0.03 0.11 -0.04 1.41 1.55 1og1A1 GLY 138 H 0.27 -0.00 -0.39 -0.55 8.43 7.76 1og1A1 GLY 138 HA2 0.13 0.01 0.28 -0.51 4.01 3.92 1og1A1 GLY 138 HA3 0.07 0.22 0.85 -0.51 4.01 4.63 1og1A1 SER 139 H 0.15 0.17 -0.18 -0.55 8.46 8.05 1og1A1 SER 139 HA 0.05 0.25 0.50 -0.75 4.49 4.54 1og1A1 SER 139 HB2 0.01 0.03 -0.06 -0.04 3.95 3.89 1og1A1 SER 139 HB3 0.03 0.10 -0.21 -0.04 3.93 3.81 1og1A1 VAL 140 H 0.03 0.47 0.17 -0.55 8.24 8.36 1og1A1 VAL 140 HA 0.05 0.19 0.59 -0.75 4.13 4.20 1og1A1 VAL 140 HB -0.00 -0.01 -0.05 -0.04 2.12 2.02 1og1A1 VAL 140 HG13 -0.24 0.01 -0.26 -0.04 0.97 0.45 1og1A1 VAL 140 HG23 0.03 -0.03 -0.36 -0.04 0.95 0.54 1og1A1 ARG 141 H -0.03 0.71 0.36 -0.55 8.46 8.94 1og1A1 ARG 141 HA -0.10 0.34 0.67 -0.75 4.34 4.50 1og1A1 ARG 141 HB2 -0.01 -0.02 -0.16 -0.04 1.90 1.68 1og1A1 ARG 141 HB3 -0.03 0.19 0.09 -0.04 1.80 2.01 1og1A1 ARG 141 HG2 -0.09 0.08 -0.17 -0.04 1.67 1.44 1og1A1 ARG 141 HG3 -0.03 -0.15 -0.24 -0.04 1.67 1.21 1og1A1 ARG 141 HD2 -0.02 -0.00 -0.11 -0.04 3.22 3.05 1og1A1 ARG 141 HD3 -0.03 -0.05 -0.10 -0.04 3.22 3.00 1og1A1 PHE 142 H 0.11 0.24 0.08 -0.55 8.34 8.22 1og1A1 PHE 142 HA -0.02 0.09 0.64 -0.75 4.62 4.56 1og1A1 PHE 142 HB2 -0.07 0.06 0.04 -0.04 3.15 3.13 1og1A1 PHE 142 HB3 -0.09 0.02 -0.03 -0.04 3.06 2.92 1og1A1 PHE 142 HD2 -0.12 0.02 -0.05 -0.04 7.28 7.09 1og1A1 PHE 142 HE2 -0.88 -0.01 -0.14 -0.04 7.38 6.31 1og1A1 PHE 142 HZ -0.91 -0.02 -0.15 -0.04 7.32 6.19 1og1A1 GLY 143 H 0.05 0.48 -0.03 -0.55 8.43 8.39 1og1A1 GLY 143 HA2 0.03 0.08 0.26 -0.51 4.01 3.88 1og1A1 GLY 143 HA3 0.07 0.06 0.57 -0.51 4.01 4.20 1og1A1 GLN 144 H 0.09 0.46 -0.35 -0.55 8.47 8.12 1og1A1 GLN 144 HA 0.02 0.08 0.61 -0.75 4.36 4.31 1og1A1 GLN 144 HB2 0.07 -0.06 0.13 -0.04 2.15 2.26 1og1A1 GLN 144 HB3 0.06 0.02 0.10 -0.04 2.02 2.16 1og1A1 GLN 144 HG2 0.11 0.08 -0.03 -0.04 2.40 2.51 1og1A1 GLN 144 HG3 0.05 0.16 -0.29 -0.04 2.39 2.27 1og1A1 GLN 144 HE21 0.12 -0.04 -0.03 -0.04 6.97 6.98 1og1A1 GLN 144 HE22 0.07 0.04 -0.02 -0.04 7.69 7.73 1og1A1 PHE 145 H 0.29 0.06 0.12 -0.55 8.34 8.26 1og1A1 PHE 145 HA -0.09 0.12 0.46 -0.75 4.62 4.35 1og1A1 PHE 145 HB2 0.07 -0.04 0.08 -0.04 3.15 3.22 1og1A1 PHE 145 HB3 -0.29 0.03 -0.11 -0.04 3.06 2.65 1og1A1 PHE 145 HD2 -0.05 0.02 -0.08 -0.04 7.28 7.12 1og1A1 PHE 145 HE2 -0.14 0.04 -0.07 -0.04 7.38 7.18 1og1A1 PHE 145 HZ -0.14 0.00 -0.06 -0.04 7.32 7.08 1og1A1 THR 146 H -0.06 0.60 0.21 -0.55 8.28 8.48 1og1A1 THR 146 HA -0.12 0.12 0.96 -0.75 4.39 4.61 1og1A1 THR 146 HB -0.50 -0.06 0.04 -0.04 4.32 3.76 1og1A1 THR 146 HG23 -1.19 0.02 -0.18 -0.04 1.22 -0.17 1og1A1 SER 147 H -0.06 0.17 0.14 -0.55 8.46 8.16 1og1A1 SER 147 HA -0.04 0.09 0.67 -0.75 4.49 4.46 1og1A1 SER 147 HB2 -0.08 0.02 0.08 -0.04 3.95 3.93 1og1A1 SER 147 HB3 -0.06 0.02 0.02 -0.04 3.93 3.87 1og1A1 SER 148 H -0.08 0.37 0.37 -0.55 8.46 8.58 1og1A1 SER 148 HA -0.13 0.15 0.75 -0.75 4.49 4.50 1og1A1 SER 148 HB2 -0.09 -0.04 -0.10 -0.04 3.95 3.69 1og1A1 SER 148 HB3 -0.17 0.04 -0.32 -0.04 3.93 3.44 1og1A1 SER 149 H 0.01 0.81 0.43 -0.55 8.46 9.16 1og1A1 SER 149 HA 0.03 0.24 0.97 -0.75 4.49 4.98 1og1A1 SER 149 HB2 0.01 0.13 -0.02 -0.04 3.95 4.03 1og1A1 SER 149 HB3 0.05 0.00 0.10 -0.04 3.93 4.04 1og1A1 LEU 150 H 0.09 0.60 0.31 -0.55 8.37 8.81 1og1A1 LEU 150 HA 0.06 0.18 0.59 -0.75 4.35 4.43 1og1A1 LEU 150 HB2 0.06 -0.01 0.19 -0.04 1.64 1.83 1og1A1 LEU 150 HB3 0.03 -0.02 0.11 -0.04 1.64 1.72 1og1A1 LEU 150 HG -0.05 0.02 0.01 -0.04 1.64 1.57 1og1A1 LEU 150 HD13 -0.35 -0.01 0.02 -0.04 0.93 0.54 1og1A1 LEU 150 HD23 -0.05 0.03 0.03 -0.04 0.89 0.85 1og1A1 SER 151 H 0.11 0.10 -0.21 -0.55 8.46 7.91 1og1A1 SER 151 HA 0.06 0.21 0.89 -0.75 4.49 4.89 1og1A1 SER 151 HB2 0.05 0.11 0.03 -0.04 3.95 4.09 1og1A1 SER 151 HB3 0.07 0.09 0.10 -0.04 3.93 4.15 1og1A1 LYS 152 H -0.28 0.25 0.15 -0.55 8.42 8.00 1og1A1 LYS 152 HA -0.52 0.12 0.32 -0.75 4.32 3.49 1og1A1 LYS 152 HB2 -1.42 0.08 0.08 -0.04 1.87 0.57 1og1A1 LYS 152 HB3 -0.42 -0.02 0.03 -0.04 1.79 1.34 1og1A1 LYS 152 HG2 -0.35 -0.01 -0.12 -0.04 1.46 0.94 1og1A1 LYS 152 HG3 -0.70 0.04 -0.02 -0.04 1.46 0.75 1og1A1 LYS 152 HD2 -0.40 0.02 -0.03 -0.04 1.69 1.23 1og1A1 LYS 152 HD3 -0.24 -0.02 -0.07 -0.04 1.68 1.31 1og1A1 LYS 152 HE2 -0.14 0.00 -0.07 -0.04 2.99 2.74 1og1A1 LYS 152 HE3 -0.16 0.02 -0.06 -0.04 2.99 2.75 1og1A1 LYS 153 H -0.11 0.05 -0.22 -0.55 8.42 7.59 1og1A1 LYS 153 HA -0.06 0.11 0.31 -0.75 4.32 3.92 1og1A1 LYS 153 HB2 -0.04 0.03 0.05 -0.04 1.87 1.87 1og1A1 LYS 153 HB3 -0.01 -0.07 0.04 -0.04 1.79 1.70 1og1A1 LYS 153 HG2 0.01 0.02 -0.11 -0.04 1.46 1.33 1og1A1 LYS 153 HG3 -0.00 0.01 -0.16 -0.04 1.46 1.27 1og1A1 LYS 153 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.62 1og1A1 LYS 153 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.61 1og1A1 LYS 153 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 1og1A1 LYS 153 HE3 0.00 -0.00 -0.05 -0.04 2.99 2.90 1og1A1 VAL 154 H 0.03 0.05 -0.26 -0.55 8.24 7.51 1og1A1 VAL 154 HA 0.12 0.03 0.39 -0.75 4.13 3.92 1og1A1 VAL 154 HB 0.10 0.10 0.11 -0.04 2.12 2.39 1og1A1 VAL 154 HG13 0.27 0.04 -0.14 -0.04 0.97 1.10 1og1A1 VAL 154 HG23 0.10 -0.00 0.02 -0.04 0.95 1.02 1og1A1 ALA 155 H 0.05 0.41 -0.20 -0.55 8.40 8.11 1og1A1 ALA 155 HA 0.15 0.01 0.33 -0.75 4.34 4.07 1og1A1 ALA 155 HB3 0.05 0.03 -0.18 -0.04 1.41 1.27 1og1A1 GLN 156 H -0.02 0.38 -0.44 -0.55 8.47 7.84 1og1A1 GLN 156 HA -0.20 0.13 0.69 -0.75 4.36 4.22 1og1A1 GLN 156 HB2 -0.11 0.04 0.02 -0.04 2.15 2.06 1og1A1 GLN 156 HB3 -0.15 -0.07 0.06 -0.04 2.02 1.81 1og1A1 GLN 156 HG2 -0.63 -0.00 -0.09 -0.04 2.40 1.64 1og1A1 GLN 156 HG3 -0.26 0.06 -0.09 -0.04 2.39 2.06 1og1A1 GLN 156 HE21 -0.14 -0.04 -0.06 -0.04 6.97 6.69 1og1A1 GLN 156 HE22 -0.32 0.02 -0.07 -0.04 7.69 7.28 1og1A1 SER 157 H 0.12 0.34 -0.33 -0.55 8.46 8.04 1og1A1 SER 157 HA 0.04 0.03 0.46 -0.75 4.49 4.27 1og1A1 SER 157 HB2 -0.02 -0.10 0.12 -0.04 3.95 3.91 1og1A1 SER 157 HB3 0.05 0.10 0.18 -0.04 3.93 4.21 1og1A1 GLN 158 H 0.01 0.11 0.18 -0.55 8.47 8.22 1og1A1 GLN 158 HA 0.04 0.33 0.39 -0.75 4.36 4.36 1og1A1 GLN 158 HB2 -0.03 -0.04 0.03 -0.04 2.15 2.07 1og1A1 GLN 158 HB3 -0.02 0.03 0.12 -0.04 2.02 2.11 1og1A1 GLN 158 HG2 0.01 -0.06 0.14 -0.04 2.40 2.45 1og1A1 GLN 158 HG3 -0.00 -0.01 0.06 -0.04 2.39 2.40 1og1A1 GLN 158 HE21 0.03 -0.03 0.03 -0.04 6.97 6.95 1og1A1 GLN 158 HE22 -0.00 -0.03 0.04 -0.04 7.69 7.66 1og1A1 GLU 159 H -0.17 -0.05 -0.58 -0.55 8.60 7.26 1og1A1 GLU 159 HA -0.21 0.07 0.45 -0.75 4.29 3.85 1og1A1 GLU 159 HB2 -1.04 0.04 -0.02 -0.04 2.09 1.03 1og1A1 GLU 159 HB3 -0.68 0.01 0.00 -0.04 1.99 1.28 1og1A1 GLU 159 HG2 -0.20 -0.10 -0.01 -0.04 2.34 1.99 1og1A1 GLU 159 HG3 -0.26 0.00 -0.02 -0.04 2.34 2.03 1og1A1 PHE 160 H -0.07 0.42 -0.18 -0.55 8.34 7.96 1og1A1 PHE 160 HA 0.08 0.17 0.92 -0.75 4.62 5.04 1og1A1 PHE 160 HB2 0.12 0.18 -0.01 -0.04 3.15 3.40 1og1A1 PHE 160 HB3 0.11 0.08 0.02 -0.04 3.06 3.23 1og1A1 PHE 160 HD2 0.06 0.20 -0.06 -0.04 7.28 7.43 1og1A1 PHE 160 HE2 0.04 -0.04 -0.09 -0.04 7.38 7.25 1og1A1 PHE 160 HZ 0.04 -0.07 -0.07 -0.04 7.32 7.18 1og1A1 PHE 161 H 0.25 0.45 -0.02 -0.55 8.34 8.46 1og1A1 PHE 161 HA 0.11 0.26 0.75 -0.75 4.62 4.99 1og1A1 PHE 161 HB2 0.13 0.16 -0.01 -0.04 3.15 3.39 1og1A1 PHE 161 HB3 0.08 0.06 -0.16 -0.04 3.06 3.00 1og1A1 PHE 161 HD2 0.07 -0.01 -0.10 -0.04 7.28 7.20 1og1A1 PHE 161 HE2 0.04 -0.08 -0.32 -0.04 7.38 6.98 1og1A1 PHE 161 HZ 0.04 -0.04 -0.15 -0.04 7.32 7.14 1og1A1 SER 162 H -1.01 0.51 0.25 -0.55 8.46 7.66 1og1A1 SER 162 HA -0.29 0.12 0.48 -0.75 4.49 4.05 1og1A1 SER 162 HB2 -0.27 -0.06 0.15 -0.04 3.95 3.73 1og1A1 SER 162 HB3 -0.17 0.17 -0.13 -0.04 3.93 3.75 1og1A1 ASP 163 H -0.23 0.16 0.13 -0.55 8.40 7.91 1og1A1 ASP 163 HA -0.13 0.12 0.37 -0.75 4.63 4.23 1og1A1 ASP 163 HB2 -0.01 -0.01 0.09 -0.04 2.71 2.74 1og1A1 ASP 163 HB3 0.05 0.03 0.08 -0.04 2.70 2.82 1og1A1 HIS 164 H -0.15 -0.01 -0.33 -0.55 8.41 7.37 1og1A1 HIS 164 HA -0.06 0.10 0.52 -0.75 4.63 4.44 1og1A1 HIS 164 HB2 -0.08 0.06 0.01 -0.04 3.26 3.21 1og1A1 HIS 164 HB3 -0.05 0.00 0.13 -0.04 3.20 3.24 1og1A1 HIS 164 HD2 -0.06 -0.04 -0.22 -0.04 6.97 6.60 1og1A1 HIS 164 HE1 -0.03 -0.00 0.01 -0.04 7.75 7.68 1og1A1 GLY 165 H -0.24 0.43 -0.48 -0.55 8.43 7.60 1og1A1 GLY 165 HA2 0.06 0.02 -0.09 -0.51 4.01 3.48 1og1A1 GLY 165 HA3 -0.02 0.18 -0.06 -0.51 4.01 3.60 1og1A1 THR 166 H 0.25 0.16 0.11 -0.55 8.28 8.25 1og1A1 THR 166 HA 0.18 0.30 1.00 -0.75 4.39 5.11 1og1A1 THR 166 HB 0.20 -0.02 0.01 -0.04 4.32 4.48 1og1A1 THR 166 HG23 -0.64 -0.03 -0.38 -0.04 1.22 0.14 1og1A1 LEU 167 H 0.04 0.83 0.40 -0.55 8.37 9.10 1og1A1 LEU 167 HA 0.07 0.28 1.13 -0.75 4.35 5.08 1og1A1 LEU 167 HB2 -0.38 -0.01 0.04 -0.04 1.64 1.25 1og1A1 LEU 167 HB3 -0.12 -0.03 0.23 -0.04 1.64 1.68 1og1A1 LEU 167 HG -0.06 0.03 -0.34 -0.04 1.64 1.23 1og1A1 LEU 167 HD13 -0.12 0.03 -0.17 -0.04 0.93 0.64 1og1A1 LEU 167 HD23 -0.17 -0.03 -0.08 -0.04 0.89 0.57 1og1A1 PHE 168 H 0.24 0.80 0.35 -0.55 8.34 9.18 1og1A1 PHE 168 HA -0.13 0.25 0.97 -0.75 4.62 4.96 1og1A1 PHE 168 HB2 -0.07 -0.07 0.15 -0.04 3.15 3.12 1og1A1 PHE 168 HB3 -0.08 -0.01 -0.08 -0.04 3.06 2.85 1og1A1 PHE 168 HD2 -0.06 0.08 -0.13 -0.04 7.28 7.13 1og1A1 PHE 168 HE2 -0.21 -0.01 -0.15 -0.04 7.38 6.97 1og1A1 PHE 168 HZ -0.97 -0.01 -0.14 -0.04 7.32 6.16 1og1A1 ILE 169 H -0.26 0.73 0.41 -0.55 8.25 8.59 1og1A1 ILE 169 HA -0.22 0.19 0.97 -0.75 4.18 4.37 1og1A1 ILE 169 HB -0.76 -0.06 0.19 -0.04 1.89 1.21 1og1A1 ILE 169 HG12 -0.02 0.06 -0.20 -0.04 1.49 1.29 1og1A1 ILE 169 HG13 -0.59 0.03 -0.17 -0.04 1.21 0.44 1og1A1 ILE 169 HG23 -0.05 -0.00 -0.07 -0.04 0.93 0.77 1og1A1 ILE 169 HD13 -0.10 -0.01 -0.06 -0.04 0.88 0.67 1og1A1 ILE 170 H -0.26 0.74 0.25 -0.55 8.25 8.43 1og1A1 ILE 170 HA -0.14 0.33 1.19 -0.75 4.18 4.81 1og1A1 ILE 170 HB -0.13 -0.08 -0.12 -0.04 1.89 1.53 1og1A1 ILE 170 HG12 -0.11 0.03 -0.30 -0.04 1.49 1.07 1og1A1 ILE 170 HG13 -0.05 -0.06 -0.51 -0.04 1.21 0.55 1og1A1 ILE 170 HG23 -0.23 -0.01 -0.36 -0.04 0.93 0.29 1og1A1 ILE 170 HD13 -0.11 -0.00 -0.23 -0.04 0.88 0.49 1og1A1 LYS 171 H -0.03 0.61 0.35 -0.55 8.42 8.79 1og1A1 LYS 171 HA -0.00 0.29 1.08 -0.75 4.32 4.93 1og1A1 LYS 171 HB2 0.02 -0.02 0.11 -0.04 1.87 1.94 1og1A1 LYS 171 HB3 0.06 -0.08 0.30 -0.04 1.79 2.02 1og1A1 LYS 171 HG2 0.04 -0.01 -0.24 -0.04 1.46 1.21 1og1A1 LYS 171 HG3 0.01 0.05 -0.02 -0.04 1.46 1.46 1og1A1 LYS 171 HD2 0.02 -0.00 0.01 -0.04 1.69 1.68 1og1A1 LYS 171 HD3 0.03 -0.12 0.06 -0.04 1.68 1.61 1og1A1 LYS 171 HE2 0.01 0.03 -0.06 -0.04 2.99 2.92 1og1A1 LYS 171 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.91 1og1A1 THR 172 H 0.06 0.68 0.30 -0.55 8.28 8.77 1og1A1 THR 172 HA 0.20 0.21 0.99 -0.75 4.39 5.04 1og1A1 THR 172 HB 0.14 0.08 -0.16 -0.04 4.32 4.34 1og1A1 THR 172 HG23 0.11 0.05 -0.12 -0.04 1.22 1.23 1og1A1 CYS 173 H 0.05 0.09 0.15 -0.55 8.50 8.25 1og1A1 CYS 173 HA 0.01 0.31 0.99 -0.75 4.58 5.13 1og1A1 CYS 173 HB2 0.00 -0.04 -0.05 -0.04 2.97 2.84 1og1A1 CYS 173 HB3 -0.00 0.16 0.07 -0.04 2.97 3.15 1og1A1 LEU 174 H 0.03 -0.14 0.10 -0.55 8.37 7.82 1og1A1 LEU 174 HA 0.03 0.30 0.88 -0.75 4.35 4.80 1og1A1 LEU 174 HB2 -0.07 -0.06 0.04 -0.04 1.64 1.50 1og1A1 LEU 174 HB3 -0.05 0.03 0.07 -0.04 1.64 1.65 1og1A1 LEU 174 HG -0.01 -0.10 -0.27 -0.04 1.64 1.23 1og1A1 LEU 174 HD13 0.00 -0.02 -0.07 -0.04 0.93 0.80 1og1A1 LEU 174 HD23 0.05 0.05 -0.05 -0.04 0.89 0.90 1og1A1 GLY 175 H 0.07 -0.16 -0.13 -0.55 8.43 7.66 1og1A1 GLY 175 HA2 0.01 0.22 0.37 -0.51 4.01 4.10 1og1A1 GLY 175 HA3 0.06 -0.06 0.04 -0.51 4.01 3.54 1og1A1 VAL 176 H 0.02 0.52 0.20 -0.55 8.24 8.44 1og1A1 VAL 176 HA 0.11 0.20 0.90 -0.75 4.13 4.58 1og1A1 VAL 176 HB 0.01 -0.07 0.06 -0.04 2.12 2.08 1og1A1 VAL 176 HG13 0.06 0.01 -0.27 -0.04 0.97 0.73 1og1A1 VAL 176 HG23 0.05 0.06 -0.15 -0.04 0.95 0.86 1og1A1 TYR 177 H 0.17 0.22 0.10 -0.55 8.29 8.22 1og1A1 TYR 177 HA -0.08 0.19 0.67 -0.75 4.56 4.59 1og1A1 TYR 177 HB2 -0.15 0.04 0.09 -0.04 3.06 2.99 1og1A1 TYR 177 HB3 0.01 0.03 0.21 -0.04 2.98 3.19 1og1A1 TYR 177 HD2 -0.02 0.09 -0.06 -0.04 7.15 7.11 1og1A1 TYR 177 HE2 0.01 -0.00 -0.04 -0.04 6.85 6.78 1og1A1 ILE 178 H -0.07 0.59 0.24 -0.55 8.25 8.46 1og1A1 ILE 178 HA 0.16 0.25 0.85 -0.75 4.18 4.68 1og1A1 ILE 178 HB 0.12 -0.04 0.09 -0.04 1.89 2.01 1og1A1 ILE 178 HG12 0.01 0.06 -0.13 -0.04 1.49 1.40 1og1A1 ILE 178 HG13 0.03 -0.04 -0.23 -0.04 1.21 0.92 1og1A1 ILE 178 HG23 -0.05 0.06 -0.23 -0.04 0.93 0.67 1og1A1 ILE 178 HD13 0.07 0.00 -0.11 -0.04 0.88 0.80 1og1A1 LYS 179 H -0.73 0.20 -0.16 -0.55 8.42 7.18 1og1A1 LYS 179 HA -0.15 -0.02 0.43 -0.75 4.32 3.83 1og1A1 LYS 179 HB2 -0.80 -0.02 0.11 -0.04 1.87 1.12 1og1A1 LYS 179 HB3 -0.57 0.01 0.07 -0.04 1.79 1.26 1og1A1 LYS 179 HG2 -0.09 0.06 -0.22 -0.04 1.46 1.17 1og1A1 LYS 179 HG3 -0.06 0.15 0.11 -0.04 1.46 1.61 1og1A1 LYS 179 HD2 0.16 -0.05 0.02 -0.04 1.69 1.78 1og1A1 LYS 179 HD3 0.05 0.03 -0.03 -0.04 1.68 1.69 1og1A1 LYS 179 HE2 0.03 0.04 -0.08 -0.04 2.99 2.93 1og1A1 LYS 179 HE3 0.04 -0.01 -0.18 -0.04 2.99 2.79 1og1A1 GLU 180 H -0.16 0.10 -0.24 -0.55 8.60 7.75 1og1A1 GLU 180 HA -0.12 0.08 0.27 -0.75 4.29 3.76 1og1A1 GLU 180 HB2 -0.32 -0.00 -0.08 -0.04 2.09 1.65 1og1A1 GLU 180 HB3 -0.28 0.08 -0.03 -0.04 1.99 1.72 1og1A1 GLU 180 HG2 -0.10 -0.07 0.00 -0.04 2.34 2.13 1og1A1 GLU 180 HG3 -0.13 0.07 -0.02 -0.04 2.34 2.22 1og1A1 PHE 181 H 0.19 0.32 -0.51 -0.55 8.34 7.79 1og1A1 PHE 181 HA 0.07 0.17 0.64 -0.75 4.62 4.75 1og1A1 PHE 181 HB2 0.04 0.07 -0.04 -0.04 3.15 3.18 1og1A1 PHE 181 HB3 0.06 -0.06 -0.13 -0.04 3.06 2.88 1og1A1 PHE 181 HD2 0.06 -0.02 -0.04 -0.04 7.28 7.24 1og1A1 PHE 181 HE2 0.02 -0.00 -0.07 -0.04 7.38 7.29 1og1A1 PHE 181 HZ -0.10 0.02 -0.10 -0.04 7.32 7.11 1og1A1 SER 182 H 0.11 0.32 -0.04 -0.55 8.46 8.29 1og1A1 SER 182 HA 0.21 0.13 0.55 -0.75 4.49 4.63 1og1A1 SER 182 HB2 0.12 0.04 0.08 -0.04 3.95 4.15 1og1A1 SER 182 HB3 0.08 0.02 0.19 -0.04 3.93 4.18 1og1A1 PHE 183 H 0.50 0.19 0.13 -0.55 8.34 8.60 1og1A1 PHE 183 HA 0.03 0.12 0.33 -0.75 4.62 4.35 1og1A1 PHE 183 HB2 0.04 0.03 0.04 -0.04 3.15 3.22 1og1A1 PHE 183 HB3 0.03 -0.01 0.12 -0.04 3.06 3.16 1og1A1 PHE 183 HD2 0.03 -0.02 -0.01 -0.04 7.28 7.25 1og1A1 PHE 183 HE2 0.02 0.21 -0.06 -0.04 7.38 7.51 1og1A1 PHE 183 HZ 0.00 -0.05 -0.10 -0.04 7.32 7.13 1og1A1 ARG 184 H 0.16 -0.17 -0.90 -0.55 8.46 7.00 1og1A1 ARG 184 HA 0.10 0.13 0.54 -0.75 4.34 4.36 1og1A1 ARG 184 HB2 0.09 -0.04 0.17 -0.04 1.90 2.08 1og1A1 ARG 184 HB3 0.09 -0.20 0.05 -0.04 1.80 1.71 1og1A1 ARG 184 HG2 0.14 0.02 -0.01 -0.04 1.67 1.78 1og1A1 ARG 184 HG3 0.13 -0.04 -0.01 -0.04 1.67 1.71 1og1A1 ARG 184 HD2 0.14 0.05 -0.05 -0.04 3.22 3.32 1og1A1 ARG 184 HD3 0.11 -0.02 -0.03 -0.04 3.22 3.23 1og1A1 PRO 185 HA 0.06 -0.09 0.34 -0.51 4.44 4.23 1og1A1 PRO 185 HB2 -0.03 -0.18 0.21 -0.04 2.28 2.24 1og1A1 PRO 185 HB3 0.00 0.36 0.15 -0.04 2.02 2.49 1og1A1 PRO 185 HG2 0.01 -0.08 -0.10 -0.04 2.03 1.82 1og1A1 PRO 185 HG3 -0.02 0.11 -0.04 -0.04 2.03 2.04 1og1A1 PRO 185 HD2 0.02 0.05 0.47 -0.04 3.68 4.18 1og1A1 PRO 185 HD3 0.01 0.28 -0.36 -0.04 3.65 3.54 1og1A1 ASP 186 H 0.05 0.29 -0.12 -0.55 8.40 8.08 1og1A1 ASP 186 HA 0.06 0.11 0.42 -0.75 4.63 4.46 1og1A1 ASP 186 HB2 0.05 0.00 0.12 -0.04 2.71 2.84 1og1A1 ASP 186 HB3 0.04 0.07 0.08 -0.04 2.70 2.85 1og1A1 GLN 187 H 0.09 0.00 -0.72 -0.55 8.47 7.29 1og1A1 GLN 187 HA 0.14 0.12 0.46 -0.75 4.36 4.33 1og1A1 GLN 187 HB2 0.11 -0.05 -0.01 -0.04 2.15 2.15 1og1A1 GLN 187 HB3 0.12 0.05 0.04 -0.04 2.02 2.19 1og1A1 GLN 187 HG2 0.30 0.05 -0.04 -0.04 2.40 2.66 1og1A1 GLN 187 HG3 0.15 -0.07 -0.06 -0.04 2.39 2.36 1og1A1 GLN 187 HE21 0.31 0.06 -0.04 -0.04 6.97 7.25 1og1A1 GLN 187 HE22 0.30 -0.00 -0.05 -0.04 7.69 7.90 1og1A1 GLU 188 H 0.08 0.37 -0.37 -0.55 8.60 8.14 1og1A1 GLU 188 HA 0.20 0.06 0.32 -0.75 4.29 4.12 1og1A1 GLU 188 HB2 0.12 0.01 -0.07 -0.04 2.09 2.11 1og1A1 GLU 188 HB3 0.19 -0.07 0.25 -0.04 1.99 2.31 1og1A1 GLU 188 HG2 0.10 0.20 -0.14 -0.04 2.34 2.46 1og1A1 GLU 188 HG3 0.10 -0.04 -0.01 -0.04 2.34 2.34 1og1A1 GLU 189 H 0.04 -0.00 -0.28 -0.55 8.60 7.81 1og1A1 GLU 189 HA 0.04 0.35 0.61 -0.75 4.29 4.53 1og1A1 GLU 189 HB2 0.03 0.03 -0.02 -0.04 2.09 2.09 1og1A1 GLU 189 HB3 0.03 -0.10 -0.01 -0.04 1.99 1.87 1og1A1 GLU 189 HG2 0.03 -0.11 -0.42 -0.04 2.34 1.81 1og1A1 GLU 189 HG3 0.00 0.13 -0.07 -0.04 2.34 2.36 1og1A1 VAL 190 H 0.01 0.61 0.20 -0.55 8.24 8.50 1og1A1 VAL 190 HA 0.03 0.27 0.72 -0.75 4.13 4.39 1og1A1 VAL 190 HB -0.04 -0.05 -0.13 -0.04 2.12 1.86 1og1A1 VAL 190 HG13 -0.04 -0.00 -0.51 -0.04 0.97 0.37 1og1A1 VAL 190 HG23 -0.13 0.00 -0.27 -0.04 0.95 0.52 1og1A1 LEU 191 H -0.00 0.62 0.19 -0.55 8.37 8.63 1og1A1 LEU 191 HA -0.02 0.15 0.70 -0.75 4.35 4.42 1og1A1 LEU 191 HB2 -0.01 -0.03 -0.04 -0.04 1.64 1.52 1og1A1 LEU 191 HB3 -0.04 0.01 0.08 -0.04 1.64 1.65 1og1A1 LEU 191 HG -0.01 0.01 -0.35 -0.04 1.64 1.25 1og1A1 LEU 191 HD13 -0.04 0.02 -0.29 -0.04 0.93 0.58 1og1A1 LEU 191 HD23 -0.43 -0.00 -0.13 -0.04 0.89 0.29 1og1A1 ILE 192 H -0.06 0.75 0.22 -0.55 8.25 8.61 1og1A1 ILE 192 HA -0.04 0.12 0.71 -0.75 4.18 4.21 1og1A1 ILE 192 HB -0.12 0.05 0.09 -0.04 1.89 1.87 1og1A1 ILE 192 HG12 0.01 -0.13 -0.21 -0.04 1.49 1.12 1og1A1 ILE 192 HG13 -0.06 0.09 -0.25 -0.04 1.21 0.95 1og1A1 ILE 192 HG23 0.07 0.05 -0.15 -0.04 0.93 0.86 1og1A1 ILE 192 HD13 -0.04 -0.00 -0.20 -0.04 0.88 0.60 1og1A1 PRO 193 HA -0.72 0.05 0.48 -0.51 4.44 3.74 1og1A1 PRO 193 HB2 -1.75 -0.08 -0.03 -0.04 2.28 0.38 1og1A1 PRO 193 HB3 -0.53 0.10 0.05 -0.04 2.02 1.60 1og1A1 PRO 193 HG2 -0.49 -0.08 -0.00 -0.04 2.03 1.42 1og1A1 PRO 193 HG3 -0.32 0.16 -0.01 -0.04 2.03 1.82 1og1A1 PRO 193 HD2 -0.12 -0.05 -0.10 -0.04 3.68 3.38 1og1A1 PRO 193 HD3 -0.11 0.29 0.01 -0.04 3.65 3.80 1og1A1 GLY 194 H -0.81 0.14 -0.06 -0.55 8.43 7.16 1og1A1 GLY 194 HA2 -0.09 0.11 0.19 -0.51 4.01 3.71 1og1A1 GLY 194 HA3 -0.20 0.27 -0.26 -0.51 4.01 3.31 1og1A1 TYR 195 H -0.72 0.01 -0.46 -0.55 8.29 6.56 1og1A1 TYR 195 HA -0.10 0.22 0.73 -0.75 4.56 4.65 1og1A1 TYR 195 HB2 -0.11 0.06 0.11 -0.04 3.06 3.08 1og1A1 TYR 195 HB3 -0.13 0.04 0.02 -0.04 2.98 2.87 1og1A1 TYR 195 HD2 -0.13 0.02 -0.18 -0.04 7.15 6.82 1og1A1 TYR 195 HE2 -0.06 0.01 -0.04 -0.04 6.85 6.72 1og1A1 GLU 196 H -0.29 0.24 -0.31 -0.55 8.60 7.70 1og1A1 GLU 196 HA -0.13 0.10 0.64 -0.75 4.29 4.14 1og1A1 GLU 196 HB2 -0.21 -0.06 0.04 -0.04 2.09 1.82 1og1A1 GLU 196 HB3 -0.21 0.03 0.01 -0.04 1.99 1.79 1og1A1 GLU 196 HG2 -0.71 0.10 -0.25 -0.04 2.34 1.43 1og1A1 GLU 196 HG3 -0.22 0.06 0.00 -0.04 2.34 2.14 1og1A1 VAL 197 H -0.24 0.55 0.36 -0.55 8.24 8.35 1og1A1 VAL 197 HA -0.29 0.32 0.91 -0.75 4.13 4.33 1og1A1 VAL 197 HB -0.13 0.01 0.08 -0.04 2.12 2.05 1og1A1 VAL 197 HG13 -0.07 -0.02 -0.28 -0.04 0.97 0.56 1og1A1 VAL 197 HG23 -0.07 0.02 -0.13 -0.04 0.95 0.73 1og1A1 TYR 198 H -0.17 0.69 0.26 -0.55 8.29 8.52 1og1A1 TYR 198 HA -0.03 0.15 0.65 -0.75 4.56 4.58 1og1A1 TYR 198 HB2 -0.11 -0.09 0.13 -0.04 3.06 2.94 1og1A1 TYR 198 HB3 -0.06 0.07 0.02 -0.04 2.98 2.96 1og1A1 TYR 198 HD2 -0.14 0.03 -0.24 -0.04 7.15 6.77 1og1A1 TYR 198 HE2 -0.04 0.00 -0.14 -0.04 6.85 6.63 1og1A1 GLN 199 H 0.02 0.65 0.20 -0.55 8.47 8.79 1og1A1 GLN 199 HA 0.01 0.05 0.55 -0.75 4.36 4.22 1og1A1 GLN 199 HB2 0.01 -0.01 0.10 -0.04 2.15 2.20 1og1A1 GLN 199 HB3 0.00 -0.04 0.12 -0.04 2.02 2.06 1og1A1 GLN 199 HG2 -0.02 -0.07 -0.07 -0.04 2.40 2.20 1og1A1 GLN 199 HG3 -0.03 0.21 0.04 -0.04 2.39 2.57 1og1A1 GLN 199 HE21 -0.01 -0.08 -0.04 -0.04 6.97 6.81 1og1A1 GLN 199 HE22 -0.01 0.16 -0.00 -0.04 7.69 7.81 1og1A1 LYS 200 H 0.05 0.50 -0.15 -0.55 8.42 8.27 1og1A1 LYS 200 HA 0.01 0.19 0.87 -0.75 4.32 4.63 1og1A1 LYS 200 HB2 0.02 0.02 -0.17 -0.04 1.87 1.70 1og1A1 LYS 200 HB3 0.03 -0.18 -0.13 -0.04 1.79 1.47 1og1A1 LYS 200 HG2 0.00 -0.01 -0.29 -0.04 1.46 1.13 1og1A1 LYS 200 HG3 -0.00 0.06 -0.04 -0.04 1.46 1.44 1og1A1 LYS 200 HD2 -0.00 0.03 -0.07 -0.04 1.69 1.61 1og1A1 LYS 200 HD3 0.01 -0.09 -0.10 -0.04 1.68 1.46 1og1A1 LYS 200 HE2 -0.02 -0.01 -0.14 -0.04 2.99 2.78 1og1A1 LYS 200 HE3 -0.03 0.03 -0.08 -0.04 2.99 2.87 1og1A1 VAL 201 H -0.05 0.28 0.05 -0.55 8.24 7.97 1og1A1 VAL 201 HA -0.12 0.28 0.98 -0.75 4.13 4.52 1og1A1 VAL 201 HB -0.48 -0.03 -0.01 -0.04 2.12 1.56 1og1A1 VAL 201 HG13 -0.97 -0.02 -0.21 -0.04 0.97 -0.28 1og1A1 VAL 201 HG23 -0.19 0.01 -0.39 -0.04 0.95 0.34 1og1A1 ARG 202 H -0.01 0.71 0.26 -0.55 8.46 8.87 1og1A1 ARG 202 HA -0.01 0.16 0.96 -0.75 4.34 4.70 1og1A1 ARG 202 HB2 -0.02 0.02 -0.17 -0.04 1.90 1.68 1og1A1 ARG 202 HB3 0.04 -0.05 0.06 -0.04 1.80 1.80 1og1A1 ARG 202 HG2 -0.00 0.01 -0.41 -0.04 1.67 1.23 1og1A1 ARG 202 HG3 -0.01 0.04 0.02 -0.04 1.67 1.68 1og1A1 ARG 202 HD2 -0.11 0.00 -0.06 -0.04 3.22 3.01 1og1A1 ARG 202 HD3 -0.08 -0.00 -0.05 -0.04 3.22 3.05 1og1A1 THR 203 H 0.05 0.18 0.17 -0.55 8.28 8.13 1og1A1 THR 203 HA 0.08 0.20 0.93 -0.75 4.39 4.84 1og1A1 THR 203 HB 0.06 -0.05 0.16 -0.04 4.32 4.46 1og1A1 THR 203 HG23 0.03 0.02 -0.09 -0.04 1.22 1.15 1og1A1 GLN 204 H 0.12 0.80 0.29 -0.55 8.47 9.14 1og1A1 GLN 204 HA 0.05 0.09 0.91 -0.75 4.36 4.66 1og1A1 GLN 204 HB2 0.15 0.02 -0.15 -0.04 2.15 2.12 1og1A1 GLN 204 HB3 0.37 -0.02 0.07 -0.04 2.02 2.41 1og1A1 GLN 204 HG2 0.13 -0.04 -0.20 -0.04 2.40 2.25 1og1A1 GLN 204 HG3 0.06 -0.01 0.01 -0.04 2.39 2.41 1og1A1 GLN 204 HE21 0.18 -0.00 -0.05 -0.04 6.97 7.06 1og1A1 GLN 204 HE22 0.20 -0.02 -0.06 -0.04 7.69 7.76 1og1A1 GLY 205 H -0.00 0.11 0.12 -0.55 8.43 8.11 1og1A1 GLY 205 HA2 -0.02 0.04 0.37 -0.51 4.01 3.89 1og1A1 GLY 205 HA3 0.08 0.03 0.47 -0.51 4.01 4.08 1og1A1 TYR 206 H 0.27 0.10 0.20 -0.55 8.29 8.30 1og1A1 TYR 206 HA 0.07 0.15 0.58 -0.75 4.56 4.61 1og1A1 TYR 206 HB2 0.06 -0.03 0.14 -0.04 3.06 3.19 1og1A1 TYR 206 HB3 0.07 0.09 0.08 -0.04 2.98 3.18 1og1A1 TYR 206 HD2 0.05 -0.00 0.06 -0.04 7.15 7.22 1og1A1 TYR 206 HE2 0.02 -0.00 0.00 -0.04 6.85 6.84 1og1A1 ASN 207 H 0.16 -0.00 -0.05 -0.55 8.53 8.09 1og1A1 ASN 207 HA 0.12 0.31 1.05 -0.75 4.76 5.48 1og1A1 ASN 207 HB2 0.21 0.04 0.36 -0.04 2.88 3.45 1og1A1 ASN 207 HB3 0.16 0.16 -0.12 -0.04 2.79 2.95 1og1A1 ASN 207 HD21 0.19 -0.11 0.01 -0.04 7.03 7.08 1og1A1 ASN 207 HD22 0.14 0.30 0.05 -0.04 7.74 8.19 1og1A1 GLU 208 H 0.05 0.43 0.07 -0.55 8.60 8.60 1og1A1 GLU 208 HA -0.12 0.33 1.12 -0.75 4.29 4.86 1og1A1 GLU 208 HB2 0.11 0.13 0.21 -0.04 2.09 2.50 1og1A1 GLU 208 HB3 -0.15 -0.02 0.05 -0.04 1.99 1.83 1og1A1 GLU 208 HG2 -0.02 0.09 -0.07 -0.04 2.34 2.31 1og1A1 GLU 208 HG3 0.07 -0.11 -0.12 -0.04 2.34 2.15 1og1A1 ILE 209 H -0.33 0.65 0.34 -0.55 8.25 8.37 1og1A1 ILE 209 HA -0.02 0.17 0.93 -0.75 4.18 4.51 1og1A1 ILE 209 HB -0.58 -0.03 0.01 -0.04 1.89 1.26 1og1A1 ILE 209 HG12 -0.03 0.03 -0.11 -0.04 1.49 1.33 1og1A1 ILE 209 HG13 -0.21 -0.02 -0.48 -0.04 1.21 0.46 1og1A1 ILE 209 HG23 -0.02 -0.02 -0.25 -0.04 0.93 0.59 1og1A1 ILE 209 HD13 -0.09 0.04 -0.18 -0.04 0.88 0.61 1og1A1 PHE 210 H 0.21 0.85 0.33 -0.55 8.34 9.18 1og1A1 PHE 210 HA -0.03 0.23 0.99 -0.75 4.62 5.05 1og1A1 PHE 210 HB2 -0.04 -0.02 0.18 -0.04 3.15 3.23 1og1A1 PHE 210 HB3 -0.03 -0.00 -0.03 -0.04 3.06 2.96 1og1A1 PHE 210 HD2 -0.02 0.09 -0.06 -0.04 7.28 7.25 1og1A1 PHE 210 HE2 0.01 -0.01 -0.08 -0.04 7.38 7.26 1og1A1 PHE 210 HZ 0.02 -0.01 -0.06 -0.04 7.32 7.22 1og1A1 LEU 211 H -0.05 0.73 0.34 -0.55 8.37 8.85 1og1A1 LEU 211 HA -0.06 0.26 1.01 -0.75 4.35 4.81 1og1A1 LEU 211 HB2 -0.42 -0.06 0.10 -0.04 1.64 1.22 1og1A1 LEU 211 HB3 -0.71 0.03 -0.01 -0.04 1.64 0.91 1og1A1 LEU 211 HG -0.03 -0.05 -0.41 -0.04 1.64 1.11 1og1A1 LEU 211 HD13 -0.43 -0.00 -0.18 -0.04 0.93 0.28 1og1A1 LEU 211 HD23 -0.13 0.03 -0.09 -0.04 0.89 0.65 1og1A1 ASP 212 H 0.05 0.79 0.28 -0.55 8.40 8.97 1og1A1 ASP 212 HA 0.08 0.15 0.94 -0.75 4.63 5.06 1og1A1 ASP 212 HB2 0.04 0.03 -0.04 -0.04 2.71 2.69 1og1A1 ASP 212 HB3 0.04 -0.11 0.14 -0.04 2.70 2.72 1og1A1 SER 213 H 0.05 0.12 0.16 -0.55 8.46 8.25 1og1A1 SER 213 HA 0.03 0.08 0.38 -0.75 4.49 4.23 1og1A1 SER 213 HB2 0.03 -0.06 0.06 -0.04 3.95 3.94 1og1A1 SER 213 HB3 0.01 0.06 0.17 -0.04 3.93 4.13 1og1A1 PRO 214 HA -0.13 0.42 0.70 -0.51 4.44 4.92 1og1A1 PRO 214 HB2 -0.04 -0.11 -0.02 -0.04 2.28 2.06 1og1A1 PRO 214 HB3 0.11 0.11 0.09 -0.04 2.02 2.30 1og1A1 PRO 214 HG2 0.02 0.02 -0.03 -0.04 2.03 2.00 1og1A1 PRO 214 HG3 0.08 -0.01 -0.24 -0.04 2.03 1.82 1og1A1 PRO 214 HD2 0.05 -0.01 0.15 -0.04 3.68 3.84 1og1A1 PRO 214 HD3 0.13 0.16 0.02 -0.04 3.65 3.92 1og1A1 LYS 215 H -0.17 0.55 0.41 -0.55 8.42 8.65 1og1A1 LYS 215 HA -0.04 0.08 0.66 -0.75 4.32 4.26 1og1A1 LYS 215 HB2 -0.03 0.08 -0.14 -0.04 1.87 1.73 1og1A1 LYS 215 HB3 -0.06 -0.02 -0.04 -0.04 1.79 1.64 1og1A1 LYS 215 HG2 -0.04 0.10 -0.36 -0.04 1.46 1.12 1og1A1 LYS 215 HG3 -0.03 -0.08 0.12 -0.04 1.46 1.44 1og1A1 LYS 215 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 1og1A1 LYS 215 HD3 -0.03 -0.04 -0.07 -0.04 1.68 1.51 1og1A1 LYS 215 HE2 -0.02 0.03 0.03 -0.04 2.99 2.98 1og1A1 LYS 215 HE3 -0.02 -0.01 0.04 -0.04 2.99 2.96 1og1A1 ARG 216 H -0.02 0.17 0.17 -0.55 8.46 8.22 1og1A1 ARG 216 HA 0.00 0.14 0.89 -0.75 4.34 4.63 1og1A1 ARG 216 HB2 0.02 -0.02 0.06 -0.04 1.90 1.92 1og1A1 ARG 216 HB3 0.00 -0.01 0.08 -0.04 1.80 1.83 1og1A1 ARG 216 HG2 0.01 0.06 -0.09 -0.04 1.67 1.61 1og1A1 ARG 216 HG3 0.17 0.01 0.03 -0.04 1.67 1.84 1og1A1 ARG 216 HD2 0.14 -0.01 -0.03 -0.04 3.22 3.28 1og1A1 ARG 216 HD3 0.06 0.02 -0.02 -0.04 3.22 3.23 1og1A1 LYS 217 H -0.00 0.39 0.22 -0.55 8.42 8.48 1og1A1 LYS 217 HA -0.03 0.10 0.71 -0.75 4.32 4.34 1og1A1 LYS 217 HB2 -0.04 0.05 -0.02 -0.04 1.87 1.82 1og1A1 LYS 217 HB3 -0.04 0.03 0.05 -0.04 1.79 1.79 1og1A1 LYS 217 HG2 -0.03 0.04 -0.02 -0.04 1.46 1.41 1og1A1 LYS 217 HG3 -0.04 -0.02 -0.36 -0.04 1.46 0.99 1og1A1 LYS 217 HD2 -0.04 0.00 -0.10 -0.04 1.69 1.52 1og1A1 LYS 217 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.57 1og1A1 LYS 217 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1og1A1 LYS 217 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.87 1og1A1 LYS 218 H -0.05 0.08 0.10 -0.55 8.42 8.00 1og1A1 LYS 218 HA -0.10 -0.02 0.41 -0.75 4.32 3.86 1og1A1 LYS 218 HB2 -0.06 0.02 0.04 -0.04 1.87 1.83 1og1A1 LYS 218 HB3 -0.08 0.07 0.07 -0.04 1.79 1.81 1og1A1 LYS 218 HG2 -0.06 -0.02 0.03 -0.04 1.46 1.36 1og1A1 LYS 218 HG3 -0.05 -0.04 0.07 -0.04 1.46 1.40 1og1A1 LYS 218 HD2 -0.05 0.02 0.01 -0.04 1.69 1.63 1og1A1 LYS 218 HD3 -0.05 0.01 0.00 -0.04 1.68 1.59 1og1A1 LYS 218 HE2 -0.04 -0.01 -0.00 -0.04 2.99 2.90 1og1A1 LYS 218 HE3 -0.04 0.00 0.01 -0.04 2.99 2.93 1og1A1 SER 219 H -0.15 0.00 0.18 -0.55 8.46 7.95 1og1A1 SER 219 HA -0.08 0.21 0.69 -0.75 4.49 4.56 1og1A1 SER 219 HB2 -0.22 -0.10 0.14 -0.04 3.95 3.73 1og1A1 SER 219 HB3 -0.15 -0.24 0.01 -0.04 3.93 3.51 1og1A1 ASN 220 H -0.08 0.18 0.14 -0.55 8.53 8.22 1og1A1 ASN 220 HA -0.16 0.12 0.48 -0.75 4.76 4.44 1og1A1 ASN 220 HB2 -0.19 -0.00 0.11 -0.04 2.88 2.76 1og1A1 ASN 220 HB3 -0.29 0.01 0.07 -0.04 2.79 2.54 1og1A1 ASN 220 HD21 -0.02 -0.00 0.01 -0.04 7.03 6.97 1og1A1 ASN 220 HD22 -0.01 0.12 0.08 -0.04 7.74 7.90 1og1A1 TYR 221 H -0.05 0.00 -0.07 -0.55 8.29 7.61 1og1A1 TYR 221 HA -0.12 0.29 0.83 -0.75 4.56 4.81 1og1A1 TYR 221 HB2 -0.45 -0.19 0.04 -0.04 3.06 2.42 1og1A1 TYR 221 HB3 -0.24 -0.10 -0.02 -0.04 2.98 2.58 1og1A1 TYR 221 HD2 -0.08 -0.06 0.05 -0.04 7.15 7.03 1og1A1 TYR 221 HE2 0.14 0.12 -0.12 -0.04 6.85 6.95 1og1A1 ASN 222 H -0.04 0.35 0.05 -0.55 8.53 8.35 1og1A1 ASN 222 HA -0.24 -0.14 0.69 -0.75 4.76 4.31 1og1A1 ASN 222 HB2 -0.13 0.15 -0.18 -0.04 2.88 2.69 1og1A1 ASN 222 HB3 -0.08 0.11 0.03 -0.04 2.79 2.80 1og1A1 ASN 222 HD21 -0.05 0.46 0.04 -0.04 7.03 7.44 1og1A1 ASN 222 HD22 -0.05 0.04 -0.12 -0.04 7.74 7.56 1og1A1 CYS 223 H -0.28 -0.03 0.11 -0.55 8.50 7.74 1og1A1 CYS 223 HA 0.04 -0.02 0.25 -0.75 4.58 4.09 1og1A1 CYS 223 HB2 -0.02 0.27 -0.21 -0.04 2.97 2.97 1og1A1 CYS 223 HB3 0.03 0.01 0.11 -0.04 2.97 3.07 1og1A1 LEU 224 H -0.07 -0.04 -0.31 -0.55 8.37 7.40 1og1A1 LEU 224 HA -0.06 0.20 0.25 -0.75 4.35 3.99 1og1A1 LEU 224 HB2 0.04 -0.06 0.02 -0.04 1.64 1.59 1og1A1 LEU 224 HB3 -0.21 -0.09 0.04 -0.04 1.64 1.33 1og1A1 LEU 224 HG -0.84 0.04 -0.25 -0.04 1.64 0.55 1og1A1 LEU 224 HD13 0.02 0.03 0.03 -0.04 0.93 0.96 1og1A1 LEU 224 HD23 -0.39 0.01 -0.04 -0.04 0.89 0.43 1og1A1 TYR 225 H 0.13 -0.01 -0.18 -0.55 8.29 7.68 1og1A1 TYR 225 HA 0.06 0.30 0.79 -0.75 4.56 4.96 1og1A1 TYR 225 HB2 0.14 -0.06 -0.01 -0.04 3.06 3.10 1og1A1 TYR 225 HB3 0.06 0.04 0.12 -0.04 2.98 3.15 1og1A1 TYR 225 HD2 0.13 0.02 -0.02 -0.04 7.15 7.23 1og1A1 TYR 225 HE2 -0.25 0.04 -0.03 -0.04 6.85 6.56 1og1A1 SER 226 H 0.08 0.43 -0.62 -0.55 8.46 7.81 1og1A1 SER 226 HA 0.02 0.10 0.21 -0.75 4.49 4.08 1og1A1 SER 226 HB2 0.01 -0.03 0.00 -0.04 3.95 3.89 1og1A1 SER 226 HB3 0.06 -0.17 -0.05 -0.04 3.93 3.74