============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TYR 3 0.840 -169.361 182.946 37.673 -99.200 -91.000 TYR 12 0.840 -181.962 159.104 57.279 -99.200 -91.000 HIS 21 0.900 -183.698 134.603 52.035 -99.200 -91.000 TRP 33 1.040 -187.864 136.335 37.925 -99.200 -91.000 TRP6 33 1.020 -188.672 138.495 38.410 -99.200 -91.000 HIS 35 0.900 -177.901 139.904 41.128 -99.200 -91.000 HIS 56 0.900 -185.240 167.304 60.145 -99.200 -91.000 PHE 75 1.000 -181.229 178.445 46.598 -99.200 -91.000 PHE 85 1.000 -199.534 166.754 54.597 -99.200 -91.000 PHE 104 1.000 -186.603 181.330 47.527 -99.200 -91.000 PHE 106 1.000 -189.033 176.586 44.113 -99.200 -91.000 PHE 115 1.000 -179.011 166.455 43.019 -99.200 -91.000 TYR 117 0.840 -185.964 169.025 34.272 -99.200 -91.000 TYR 131 0.840 -182.818 184.585 46.158 -99.200 -91.000 PHE 142 1.000 -192.176 155.766 42.577 -99.200 -91.000 TRP 148 1.040 -194.338 147.362 48.080 -99.200 -91.000 TRP6 148 1.020 -192.017 146.983 47.866 -99.200 -91.000 PHE 157 1.000 -189.304 152.001 40.917 -99.200 -91.000 HIS 173 0.900 -166.726 175.882 41.366 -99.200 -91.000 PHE 174 1.000 -173.743 174.123 39.244 -99.200 -91.000 TRP 186 1.040 -199.223 162.475 29.153 -99.200 -91.000 TRP6 186 1.020 -200.609 161.047 30.425 -99.200 -91.000 TYR 193 0.840 -206.082 160.136 37.615 -99.200 -91.000 PHE 200 1.000 -220.434 171.043 42.265 -99.200 -91.000 TYR 201 0.840 -214.451 164.238 36.707 -99.200 -91.000 HIS 204 0.900 -218.267 158.222 32.900 -99.200 -91.000 PHE 219 1.000 -182.729 148.895 28.134 -99.200 -91.000 PHE 221 1.000 -186.505 158.907 27.437 -99.200 -91.000 TYR 241 0.840 -164.243 159.529 38.015 -99.200 -91.000 HIS 245 0.900 -183.008 157.469 37.710 -99.200 -91.000 PHE 266 1.000 -171.058 156.600 31.128 -99.200 -91.000 TYR 273 0.840 -177.359 153.360 48.759 -99.200 -91.000 PHE 307 1.000 -181.822 157.882 32.615 -99.200 -91.000 TRP 313 1.040 -183.529 163.795 27.306 -99.200 -91.000 TRP6 313 1.020 -185.706 163.829 26.388 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3il5A1 LYS 6 HA -0.01 0.03 0.10 -0.75 4.32 3.69 3il5A1 LYS 6 HB2 0.01 -0.05 -0.02 -0.04 1.87 1.77 3il5A1 LYS 6 HB3 -0.01 -0.00 0.05 -0.04 1.79 1.79 3il5A1 LYS 6 HG2 0.01 0.00 -0.12 -0.04 1.46 1.30 3il5A1 LYS 6 HG3 0.03 -0.05 -0.53 -0.04 1.46 0.87 3il5A1 LYS 6 HD2 0.03 -0.06 -0.10 -0.04 1.69 1.52 3il5A1 LYS 6 HD3 0.01 -0.00 -0.05 -0.04 1.68 1.60 3il5A1 LYS 6 HE2 0.03 0.12 -0.16 -0.04 2.99 2.94 3il5A1 LYS 6 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.90 3il5A1 ASN 7 H -0.37 0.13 0.10 -0.55 8.53 7.85 3il5A1 ASN 7 HA -0.09 0.18 0.81 -0.75 4.76 4.90 3il5A1 ASN 7 HB2 -0.14 0.13 0.18 -0.04 2.88 3.01 3il5A1 ASN 7 HB3 -0.14 0.01 -0.13 -0.04 2.79 2.49 3il5A1 ASN 7 HD21 -0.27 -0.10 0.01 -0.04 7.03 6.64 3il5A1 ASN 7 HD22 -0.16 0.31 0.13 -0.04 7.74 7.98 3il5A1 TYR 8 H -0.01 0.43 0.07 -0.55 8.29 8.23 3il5A1 TYR 8 HA 0.04 0.13 0.93 -0.75 4.56 4.91 3il5A1 TYR 8 HB2 0.11 0.09 -0.22 -0.04 3.06 3.00 3il5A1 TYR 8 HB3 0.15 -0.12 -0.03 -0.04 2.98 2.94 3il5A1 TYR 8 HD2 0.06 0.07 -0.25 -0.04 7.15 6.99 3il5A1 TYR 8 HE2 0.04 0.06 0.05 -0.04 6.85 6.95 3il5A1 ALA 9 H 0.09 0.12 0.15 -0.55 8.40 8.21 3il5A1 ALA 9 HA 0.06 0.23 0.42 -0.75 4.34 4.29 3il5A1 ALA 9 HB3 -0.23 -0.02 0.00 -0.04 1.41 1.13 3il5A1 ARG 10 H 0.07 0.52 0.34 -0.55 8.46 8.84 3il5A1 ARG 10 HA 0.20 0.01 0.38 -0.75 4.34 4.18 3il5A1 ARG 10 HB2 -0.99 -0.00 0.11 -0.04 1.90 0.98 3il5A1 ARG 10 HB3 -0.54 0.12 -0.14 -0.04 1.80 1.20 3il5A1 ARG 10 HG2 -0.11 0.09 -0.08 -0.04 1.67 1.53 3il5A1 ARG 10 HG3 -0.14 -0.03 -0.62 -0.04 1.67 0.84 3il5A1 ARG 10 HD2 -0.35 -0.01 -0.07 -0.04 3.22 2.74 3il5A1 ARG 10 HD3 -0.23 0.01 -0.12 -0.04 3.22 2.84 3il5A1 ILE 11 H 0.03 0.15 0.09 -0.55 8.25 7.97 3il5A1 ILE 11 HA 0.08 0.17 0.81 -0.75 4.18 4.48 3il5A1 ILE 11 HB 0.02 -0.02 0.12 -0.04 1.89 1.97 3il5A1 ILE 11 HG12 0.15 0.02 -0.07 -0.04 1.49 1.56 3il5A1 ILE 11 HG13 0.09 -0.03 -0.06 -0.04 1.21 1.17 3il5A1 ILE 11 HG23 0.06 0.01 -0.16 -0.04 0.93 0.79 3il5A1 ILE 11 HD13 0.07 -0.01 -0.10 -0.04 0.88 0.81 3il5A1 SER 12 H 0.02 0.60 0.42 -0.55 8.46 8.96 3il5A1 SER 12 HA -0.00 0.17 0.79 -0.75 4.49 4.69 3il5A1 SER 12 HB2 -0.01 0.03 0.07 -0.04 3.95 4.00 3il5A1 SER 12 HB3 -0.01 0.01 -0.05 -0.04 3.93 3.83 3il5A1 CYS 13 H 0.02 0.22 0.26 -0.55 8.50 8.45 3il5A1 CYS 13 HA 0.01 0.15 0.57 -0.75 4.58 4.56 3il5A1 CYS 13 HB2 -0.00 0.20 -0.22 -0.04 2.97 2.91 3il5A1 CYS 13 HB3 -0.00 -0.14 0.00 -0.04 2.97 2.79 3il5A1 THR 14 H 0.01 0.32 0.21 -0.55 8.28 8.27 3il5A1 THR 14 HA 0.02 0.24 1.09 -0.75 4.39 4.99 3il5A1 THR 14 HB 0.00 0.01 0.04 -0.04 4.32 4.34 3il5A1 THR 14 HG23 0.03 -0.00 -0.30 -0.04 1.22 0.91 3il5A1 SER 15 H -0.00 0.51 0.37 -0.55 8.46 8.80 3il5A1 SER 15 HA 0.00 0.11 0.49 -0.75 4.49 4.34 3il5A1 SER 15 HB2 0.01 0.12 -0.37 -0.04 3.95 3.66 3il5A1 SER 15 HB3 0.01 -0.04 -0.10 -0.04 3.93 3.75 3il5A1 ARG 16 H 0.02 0.34 0.24 -0.55 8.46 8.50 3il5A1 ARG 16 HA 0.00 0.07 1.02 -0.75 4.34 4.68 3il5A1 ARG 16 HB2 -0.09 0.06 0.15 -0.04 1.90 1.98 3il5A1 ARG 16 HB3 -0.07 -0.01 -0.18 -0.04 1.80 1.50 3il5A1 ARG 16 HG2 -0.00 -0.02 -0.01 -0.04 1.67 1.60 3il5A1 ARG 16 HG3 -0.01 0.00 -0.36 -0.04 1.67 1.27 3il5A1 ARG 16 HD2 -0.20 -0.02 -0.05 -0.04 3.22 2.91 3il5A1 ARG 16 HD3 -0.08 0.01 -0.04 -0.04 3.22 3.07 3il5A1 TYR 17 H 0.07 0.81 0.35 -0.55 8.29 8.98 3il5A1 TYR 17 HA 0.01 0.14 0.69 -0.75 4.56 4.65 3il5A1 TYR 17 HB2 -0.01 0.08 -0.23 -0.04 3.06 2.86 3il5A1 TYR 17 HB3 -0.00 -0.01 0.01 -0.04 2.98 2.94 3il5A1 TYR 17 HD2 0.00 -0.02 -0.11 -0.04 7.15 6.98 3il5A1 TYR 17 HE2 -0.00 -0.06 -0.15 -0.04 6.85 6.60 3il5A1 VAL 18 H -0.48 0.31 0.17 -0.55 8.24 7.69 3il5A1 VAL 18 HA -0.12 0.04 0.90 -0.75 4.13 4.20 3il5A1 VAL 18 HB 0.01 0.08 0.10 -0.04 2.12 2.27 3il5A1 VAL 18 HG13 0.07 -0.03 -0.04 -0.04 0.97 0.94 3il5A1 VAL 18 HG23 0.01 0.04 -0.01 -0.04 0.95 0.94 3il5A1 PRO 19 HA -0.08 -0.00 0.27 -0.51 4.44 4.11 3il5A1 PRO 19 HB2 -0.01 0.22 -0.25 -0.04 2.28 2.20 3il5A1 PRO 19 HB3 0.02 -0.14 0.05 -0.04 2.02 1.91 3il5A1 PRO 19 HG2 0.04 -0.06 -0.26 -0.04 2.03 1.72 3il5A1 PRO 19 HG3 0.06 -0.03 -0.03 -0.04 2.03 1.99 3il5A1 PRO 19 HD2 0.01 0.20 -0.06 -0.04 3.68 3.79 3il5A1 PRO 19 HD3 0.01 0.07 -0.00 -0.04 3.65 3.69 3il5A1 GLU 20 H -0.02 -0.02 0.16 -0.55 8.60 8.18 3il5A1 GLU 20 HA -0.06 0.21 0.60 -0.75 4.29 4.29 3il5A1 GLU 20 HB2 -0.01 -0.07 0.11 -0.04 2.09 2.08 3il5A1 GLU 20 HB3 -0.02 0.06 0.06 -0.04 1.99 2.05 3il5A1 GLU 20 HG2 -0.03 0.07 -0.02 -0.04 2.34 2.33 3il5A1 GLU 20 HG3 0.03 -0.08 0.08 -0.04 2.34 2.33 3il5A1 ASN 21 H -0.02 -0.09 0.05 -0.55 8.53 7.93 3il5A1 ASN 21 HA -0.02 0.02 0.39 -0.75 4.76 4.39 3il5A1 ASN 21 HB2 -0.02 -0.07 0.12 -0.04 2.88 2.86 3il5A1 ASN 21 HB3 -0.02 0.20 0.15 -0.04 2.79 3.09 3il5A1 ASN 21 HD21 -0.08 -0.03 -0.14 -0.04 7.03 6.74 3il5A1 ASN 21 HD22 -0.04 0.29 -0.00 -0.04 7.74 7.95 3il5A1 CYS 22 H -0.03 0.14 0.20 -0.55 8.50 8.27 3il5A1 CYS 22 HA -0.01 0.18 1.01 -0.75 4.58 5.00 3il5A1 CYS 22 HB2 -0.03 0.15 -0.07 -0.04 2.97 2.97 3il5A1 CYS 22 HB3 -0.03 -0.05 0.14 -0.04 2.97 2.99 3il5A1 VAL 23 H 0.01 0.60 0.26 -0.55 8.24 8.56 3il5A1 VAL 23 HA -0.00 0.08 0.85 -0.75 4.13 4.31 3il5A1 VAL 23 HB 0.05 0.09 0.12 -0.04 2.12 2.34 3il5A1 VAL 23 HG13 0.04 -0.00 -0.13 -0.04 0.97 0.83 3il5A1 VAL 23 HG23 -0.07 -0.01 -0.11 -0.04 0.95 0.72 3il5A1 THR 24 H 0.02 0.13 0.20 -0.55 8.28 8.09 3il5A1 THR 24 HA 0.05 0.27 0.85 -0.75 4.39 4.80 3il5A1 THR 24 HB 0.07 -0.03 0.17 -0.04 4.32 4.49 3il5A1 THR 24 HG23 0.01 0.05 -0.01 -0.04 1.22 1.22 3il5A1 ASN 25 H 0.09 0.68 0.34 -0.55 8.53 9.09 3il5A1 ASN 25 HA 0.13 0.07 0.41 -0.75 4.76 4.61 3il5A1 ASN 25 HB2 0.11 -0.07 0.24 -0.04 2.88 3.11 3il5A1 ASN 25 HB3 0.12 -0.03 0.11 -0.04 2.79 2.95 3il5A1 ASN 25 HD21 0.13 0.71 0.22 -0.04 7.03 8.04 3il5A1 ASN 25 HD22 0.17 -0.10 0.13 -0.04 7.74 7.89 3il5A1 HIS 26 H 0.17 0.14 -0.14 -0.55 8.41 8.03 3il5A1 HIS 26 HA 0.04 0.01 0.27 -0.75 4.63 4.19 3il5A1 HIS 26 HB2 0.02 0.01 0.11 -0.04 3.26 3.37 3il5A1 HIS 26 HB3 0.02 -0.01 0.03 -0.04 3.20 3.20 3il5A1 HIS 26 HD2 0.01 0.01 0.02 -0.04 6.97 6.97 3il5A1 HIS 26 HE1 0.01 0.03 0.00 -0.04 7.75 7.75 3il5A1 GLN 27 H 0.14 0.24 -0.52 -0.55 8.47 7.79 3il5A1 GLN 27 HA 0.14 0.08 0.46 -0.75 4.36 4.28 3il5A1 GLN 27 HB2 0.06 0.09 0.16 -0.04 2.15 2.41 3il5A1 GLN 27 HB3 0.03 0.02 0.04 -0.04 2.02 2.07 3il5A1 GLN 27 HG2 -0.03 0.05 0.05 -0.04 2.40 2.43 3il5A1 GLN 27 HG3 0.03 -0.12 0.09 -0.04 2.39 2.35 3il5A1 GLN 27 HE21 -0.03 0.13 0.10 -0.04 6.97 7.13 3il5A1 GLN 27 HE22 -0.02 0.02 0.05 -0.04 7.69 7.70 3il5A1 LEU 28 H 0.12 0.45 0.06 -0.55 8.37 8.46 3il5A1 LEU 28 HA 0.13 0.04 0.42 -0.75 4.35 4.18 3il5A1 LEU 28 HB2 0.16 0.06 0.08 -0.04 1.64 1.90 3il5A1 LEU 28 HB3 0.20 -0.03 -0.07 -0.04 1.64 1.70 3il5A1 LEU 28 HG 0.17 0.03 -0.11 -0.04 1.64 1.70 3il5A1 LEU 28 HD13 0.28 0.01 -0.13 -0.04 0.93 1.05 3il5A1 LEU 28 HD23 0.34 -0.01 -0.07 -0.04 0.89 1.11 3il5A1 SER 29 H 0.11 0.73 -0.34 -0.55 8.46 8.41 3il5A1 SER 29 HA 0.06 -0.05 0.14 -0.75 4.49 3.88 3il5A1 SER 29 HB2 0.03 0.14 -0.44 -0.04 3.95 3.64 3il5A1 SER 29 HB3 0.08 -0.02 -0.28 -0.04 3.93 3.67 3il5A1 GLU 30 H 0.09 0.36 -0.20 -0.55 8.60 8.30 3il5A1 GLU 30 HA 0.03 0.05 0.65 -0.75 4.29 4.27 3il5A1 GLU 30 HB2 0.12 -0.00 0.17 -0.04 2.09 2.33 3il5A1 GLU 30 HB3 0.09 0.10 0.20 -0.04 1.99 2.33 3il5A1 GLU 30 HG2 0.04 0.02 -0.10 -0.04 2.34 2.25 3il5A1 GLU 30 HG3 0.04 -0.02 0.09 -0.04 2.34 2.41 3il5A1 MET 31 H 0.07 0.49 -0.11 -0.55 8.47 8.37 3il5A1 MET 31 HA 0.04 0.00 0.37 -0.75 4.52 4.17 3il5A1 MET 31 HB2 0.05 0.00 0.10 -0.04 2.15 2.26 3il5A1 MET 31 HB3 0.10 0.07 0.24 -0.04 2.03 2.39 3il5A1 MET 31 HG2 0.10 0.06 -0.12 -0.04 2.63 2.63 3il5A1 MET 31 HG3 0.04 -0.03 0.04 -0.04 2.56 2.56 3il5A1 MET 31 HE3 0.15 0.00 -0.03 -0.04 2.10 2.18 3il5A1 MET 32 H 0.06 0.87 0.02 -0.55 8.47 8.87 3il5A1 MET 32 HA 0.04 0.12 0.44 -0.75 4.52 4.37 3il5A1 MET 32 HB2 0.03 -0.01 -0.09 -0.04 2.15 2.05 3il5A1 MET 32 HB3 -0.01 -0.09 0.02 -0.04 2.03 1.90 3il5A1 MET 32 HG2 0.14 0.14 -0.12 -0.04 2.63 2.75 3il5A1 MET 32 HG3 0.16 -0.00 -0.04 -0.04 2.56 2.64 3il5A1 MET 32 HE3 0.29 -0.01 -0.28 -0.04 2.10 2.05 3il5A1 ASP 33 H 0.00 0.20 -0.68 -0.55 8.40 7.38 3il5A1 ASP 33 HA -0.02 0.07 0.36 -0.75 4.63 4.28 3il5A1 ASP 33 HB2 -0.02 0.01 -0.44 -0.04 2.71 2.22 3il5A1 ASP 33 HB3 -0.06 -0.03 0.35 -0.04 2.70 2.93 3il5A1 THR 34 H -0.03 0.66 0.20 -0.55 8.28 8.56 3il5A1 THR 34 HA -0.11 0.10 0.34 -0.75 4.39 3.97 3il5A1 THR 34 HB -0.35 0.20 -0.07 -0.04 4.32 4.07 3il5A1 THR 34 HG23 -0.07 0.01 -0.22 -0.04 1.22 0.91 3il5A1 SER 35 H 0.05 0.08 0.15 -0.55 8.46 8.19 3il5A1 SER 35 HA 0.01 0.26 0.58 -0.75 4.49 4.58 3il5A1 SER 35 HB2 0.05 0.01 0.14 -0.04 3.95 4.12 3il5A1 SER 35 HB3 0.06 0.14 0.09 -0.04 3.93 4.17 3il5A1 ASP 36 H 0.00 0.21 0.16 -0.55 8.40 8.23 3il5A1 ASP 36 HA 0.07 0.11 0.40 -0.75 4.63 4.46 3il5A1 ASP 36 HB2 -0.01 -0.02 0.14 -0.04 2.71 2.78 3il5A1 ASP 36 HB3 0.01 0.04 0.01 -0.04 2.70 2.73 3il5A1 GLU 37 H 0.06 0.08 -0.06 -0.55 8.60 8.14 3il5A1 GLU 37 HA 0.07 0.12 0.32 -0.75 4.29 4.05 3il5A1 GLU 37 HB2 0.02 0.03 0.08 -0.04 2.09 2.18 3il5A1 GLU 37 HB3 0.07 -0.02 0.04 -0.04 1.99 2.04 3il5A1 GLU 37 HG2 0.03 -0.03 -0.01 -0.04 2.34 2.29 3il5A1 GLU 37 HG3 -0.00 0.05 0.00 -0.04 2.34 2.35 3il5A1 TRP 38 H 0.26 0.00 -0.23 -0.55 7.97 7.45 3il5A1 TRP 38 HA 0.01 0.09 0.44 -0.75 4.62 4.40 3il5A1 TRP 38 HB2 0.00 -0.05 0.13 -0.04 3.23 3.27 3il5A1 TRP 38 HB3 0.01 0.06 0.10 -0.04 3.23 3.37 3il5A1 TRP 38 HD1 -0.00 -0.00 0.02 -0.04 7.22 7.20 3il5A1 TRP 38 HE1 -0.01 0.02 -0.01 -0.04 10.20 10.16 3il5A1 TRP 38 HE3 0.01 -0.01 -0.25 -0.04 7.59 7.30 3il5A1 TRP 38 HZ2 -0.01 -0.02 -0.06 -0.04 7.44 7.32 3il5A1 TRP 38 HZ3 0.00 0.15 -0.04 -0.04 7.13 7.20 3il5A1 TRP 38 HH2 -0.01 0.02 -0.20 -0.04 7.19 6.96 3il5A1 ILE 39 H 0.43 0.33 -0.19 -0.55 8.25 8.28 3il5A1 ILE 39 HA 0.23 0.04 0.31 -0.75 4.18 4.02 3il5A1 ILE 39 HB 0.19 0.12 0.13 -0.04 1.89 2.28 3il5A1 ILE 39 HG12 0.40 -0.00 -0.02 -0.04 1.49 1.83 3il5A1 ILE 39 HG13 0.37 0.08 0.03 -0.04 1.21 1.64 3il5A1 ILE 39 HG23 0.13 0.00 -0.12 -0.04 0.93 0.90 3il5A1 ILE 39 HD13 0.17 -0.02 -0.10 -0.04 0.88 0.89 3il5A1 HIS 40 H 0.14 0.32 -0.24 -0.55 8.41 8.09 3il5A1 HIS 40 HA -0.03 0.13 0.40 -0.75 4.63 4.37 3il5A1 HIS 40 HB2 0.00 0.04 0.12 -0.04 3.26 3.38 3il5A1 HIS 40 HB3 -0.02 -0.01 0.12 -0.04 3.20 3.24 3il5A1 HIS 40 HD2 -0.01 0.06 -0.22 -0.04 6.97 6.77 3il5A1 HIS 40 HE1 -0.03 0.01 -0.08 -0.04 7.75 7.60 3il5A1 SER 41 H -0.05 0.71 -0.04 -0.55 8.46 8.54 3il5A1 SER 41 HA -0.04 -0.00 0.34 -0.75 4.49 4.03 3il5A1 SER 41 HB2 -0.11 -0.06 0.06 -0.04 3.95 3.80 3il5A1 SER 41 HB3 -0.06 0.02 0.13 -0.04 3.93 3.97 3il5A1 ARG 42 H -0.40 0.42 -0.23 -0.55 8.46 7.70 3il5A1 ARG 42 HA -0.32 0.01 0.29 -0.75 4.34 3.57 3il5A1 ARG 42 HB2 -0.99 0.00 0.09 -0.04 1.90 0.96 3il5A1 ARG 42 HB3 -0.53 0.10 0.09 -0.04 1.80 1.42 3il5A1 ARG 42 HG2 -0.25 -0.00 -0.06 -0.04 1.67 1.31 3il5A1 ARG 42 HG3 -0.36 -0.07 0.04 -0.04 1.67 1.25 3il5A1 ARG 42 HD2 -0.82 -0.05 -0.02 -0.04 3.22 2.29 3il5A1 ARG 42 HD3 -0.30 0.07 -0.01 -0.04 3.22 2.94 3il5A1 THR 43 H -0.24 0.31 -0.14 -0.55 8.28 7.66 3il5A1 THR 43 HA -0.15 0.10 0.49 -0.75 4.39 4.08 3il5A1 THR 43 HB -0.12 -0.01 0.03 -0.04 4.32 4.18 3il5A1 THR 43 HG23 -0.10 0.04 -0.07 -0.04 1.22 1.04 3il5A1 GLY 44 H -0.35 0.66 0.12 -0.55 8.43 8.32 3il5A1 GLY 44 HA2 -0.45 0.08 0.34 -0.51 4.01 3.47 3il5A1 GLY 44 HA3 -0.19 -0.04 0.72 -0.51 4.01 4.00 3il5A1 ILE 45 H -0.24 0.09 -0.06 -0.55 8.25 7.49 3il5A1 ILE 45 HA -0.06 0.10 0.83 -0.75 4.18 4.30 3il5A1 ILE 45 HB -0.05 0.01 -0.03 -0.04 1.89 1.78 3il5A1 ILE 45 HG12 -0.05 0.09 -0.15 -0.04 1.49 1.33 3il5A1 ILE 45 HG13 -0.10 -0.04 -0.49 -0.04 1.21 0.54 3il5A1 ILE 45 HG23 0.01 0.03 -0.18 -0.04 0.93 0.74 3il5A1 ILE 45 HD13 -0.08 -0.01 0.04 -0.04 0.88 0.79 3il5A1 SER 46 H 0.02 0.55 0.40 -0.55 8.46 8.89 3il5A1 SER 46 HA 0.15 0.10 0.98 -0.75 4.49 4.96 3il5A1 SER 46 HB2 0.03 0.06 0.12 -0.04 3.95 4.12 3il5A1 SER 46 HB3 0.06 -0.07 0.04 -0.04 3.93 3.92 3il5A1 GLU 47 H 0.00 0.60 0.40 -0.55 8.60 9.06 3il5A1 GLU 47 HA 0.04 0.12 0.59 -0.75 4.29 4.30 3il5A1 GLU 47 HB2 -0.00 0.03 -0.02 -0.04 2.09 2.05 3il5A1 GLU 47 HB3 0.01 -0.09 -0.07 -0.04 1.99 1.79 3il5A1 GLU 47 HG2 -0.05 -0.10 0.01 -0.04 2.34 2.16 3il5A1 GLU 47 HG3 -0.09 0.22 -0.13 -0.04 2.34 2.30 3il5A1 ARG 48 H 0.04 0.47 0.21 -0.55 8.46 8.63 3il5A1 ARG 48 HA 0.01 0.22 0.36 -0.75 4.34 4.18 3il5A1 ARG 48 HB2 0.10 0.38 -0.13 -0.04 1.90 2.21 3il5A1 ARG 48 HB3 0.08 -0.03 -0.64 -0.04 1.80 1.17 3il5A1 ARG 48 HG2 0.17 -0.03 -0.26 -0.04 1.67 1.51 3il5A1 ARG 48 HG3 0.19 0.29 -0.20 -0.04 1.67 1.91 3il5A1 ARG 48 HD2 0.12 -0.15 -0.08 -0.04 3.22 3.07 3il5A1 ARG 48 HD3 0.26 0.01 -0.13 -0.04 3.22 3.31 3il5A1 ARG 49 H 0.09 0.21 0.26 -0.55 8.46 8.47 3il5A1 ARG 49 HA 0.02 0.21 0.78 -0.75 4.34 4.60 3il5A1 ARG 49 HB2 0.08 0.03 0.17 -0.04 1.90 2.14 3il5A1 ARG 49 HB3 0.01 0.01 -0.03 -0.04 1.80 1.74 3il5A1 ARG 49 HG2 0.02 -0.02 0.04 -0.04 1.67 1.67 3il5A1 ARG 49 HG3 0.02 -0.02 -0.04 -0.04 1.67 1.59 3il5A1 ARG 49 HD2 -0.04 0.27 -0.22 -0.04 3.22 3.19 3il5A1 ARG 49 HD3 -0.02 -0.11 -0.15 -0.04 3.22 2.90 3il5A1 ILE 50 H 0.01 0.53 0.14 -0.55 8.25 8.39 3il5A1 ILE 50 HA 0.09 0.00 0.92 -0.75 4.18 4.43 3il5A1 ILE 50 HB -0.06 -0.01 0.00 -0.04 1.89 1.79 3il5A1 ILE 50 HG12 0.06 -0.00 -0.43 -0.04 1.49 1.08 3il5A1 ILE 50 HG13 -0.06 0.02 -0.11 -0.04 1.21 1.02 3il5A1 ILE 50 HG23 -0.07 0.05 -0.05 -0.04 0.93 0.81 3il5A1 ILE 50 HD13 0.30 0.09 -0.03 -0.04 0.88 1.19 3il5A1 VAL 51 H 0.06 0.04 0.12 -0.55 8.24 7.91 3il5A1 VAL 51 HA 0.03 -0.03 0.47 -0.75 4.13 3.85 3il5A1 VAL 51 HB 0.04 -0.06 0.15 -0.04 2.12 2.21 3il5A1 VAL 51 HG13 0.08 -0.01 0.03 -0.04 0.97 1.02 3il5A1 VAL 51 HG23 0.05 0.01 0.03 -0.04 0.95 1.00 3il5A1 THR 52 H 0.01 -0.19 0.31 -0.55 8.28 7.86 3il5A1 THR 52 HA -0.03 0.27 0.82 -0.75 4.39 4.70 3il5A1 THR 52 HB -0.02 0.06 0.10 -0.04 4.32 4.41 3il5A1 THR 52 HG23 -0.04 0.05 -0.11 -0.04 1.22 1.07 3il5A1 GLN 53 H 0.02 -0.33 0.28 -0.55 8.47 7.90 3il5A1 GLN 53 HA 0.01 0.25 0.62 -0.75 4.36 4.48 3il5A1 GLN 53 HB2 0.02 -0.06 -0.00 -0.04 2.15 2.07 3il5A1 GLN 53 HB3 0.02 0.04 0.13 -0.04 2.02 2.16 3il5A1 GLN 53 HG2 0.00 0.09 0.03 -0.04 2.40 2.48 3il5A1 GLN 53 HG3 0.00 -0.04 -0.67 -0.04 2.39 1.65 3il5A1 GLN 53 HE21 0.01 0.04 -0.03 -0.04 6.97 6.96 3il5A1 GLN 53 HE22 0.01 -0.13 -0.05 -0.04 7.69 7.48 3il5A1 GLU 54 H 0.04 -0.19 0.22 -0.55 8.60 8.12 3il5A1 GLU 54 HA 0.04 0.24 0.96 -0.75 4.29 4.78 3il5A1 GLU 54 HB2 0.09 -0.08 0.09 -0.04 2.09 2.16 3il5A1 GLU 54 HB3 0.09 0.02 0.03 -0.04 1.99 2.09 3il5A1 GLU 54 HG2 0.06 0.10 -0.06 -0.04 2.34 2.41 3il5A1 GLU 54 HG3 0.06 -0.07 -0.16 -0.04 2.34 2.13 3il5A1 ASN 55 H 0.04 0.12 0.16 -0.55 8.53 8.31 3il5A1 ASN 55 HA 0.03 0.29 0.84 -0.75 4.76 5.17 3il5A1 ASN 55 HB2 0.01 0.15 0.05 -0.04 2.88 3.05 3il5A1 ASN 55 HB3 0.03 -0.19 0.05 -0.04 2.79 2.63 3il5A1 ASN 55 HD21 -0.11 0.19 0.06 -0.04 7.03 7.13 3il5A1 ASN 55 HD22 -0.07 0.03 0.03 -0.04 7.74 7.69 3il5A1 THR 56 H 0.03 0.32 0.10 -0.55 8.28 8.18 3il5A1 THR 56 HA 0.07 0.08 0.21 -0.75 4.39 3.99 3il5A1 THR 56 HB 0.04 -0.10 0.07 -0.04 4.32 4.30 3il5A1 THR 56 HG23 0.06 -0.01 -0.35 -0.04 1.22 0.87 3il5A1 SER 57 H 0.05 0.10 -0.21 -0.55 8.46 7.86 3il5A1 SER 57 HA 0.05 0.07 0.27 -0.75 4.49 4.13 3il5A1 SER 57 HB2 0.05 0.10 -0.02 -0.04 3.95 4.04 3il5A1 SER 57 HB3 0.07 -0.06 0.08 -0.04 3.93 3.99 3il5A1 ASP 58 H 0.06 0.18 -0.37 -0.55 8.40 7.72 3il5A1 ASP 58 HA 0.10 0.15 0.48 -0.75 4.63 4.61 3il5A1 ASP 58 HB2 0.06 0.02 0.14 -0.04 2.71 2.89 3il5A1 ASP 58 HB3 0.02 0.06 -0.02 -0.04 2.70 2.73 3il5A1 LEU 59 H 0.08 0.36 -0.13 -0.55 8.37 8.14 3il5A1 LEU 59 HA 0.12 0.07 0.27 -0.75 4.35 4.06 3il5A1 LEU 59 HB2 0.11 0.04 -0.06 -0.04 1.64 1.68 3il5A1 LEU 59 HB3 0.21 0.05 -0.09 -0.04 1.64 1.76 3il5A1 LEU 59 HG 0.11 0.16 -0.16 -0.04 1.64 1.71 3il5A1 LEU 59 HD13 0.11 -0.00 -0.07 -0.04 0.93 0.93 3il5A1 LEU 59 HD23 0.27 -0.02 -0.17 -0.04 0.89 0.93 3il5A1 CYS 60 H 0.06 0.49 -0.34 -0.55 8.50 8.17 3il5A1 CYS 60 HA 0.04 0.03 0.36 -0.75 4.58 4.26 3il5A1 CYS 60 HB2 0.04 0.06 -0.06 -0.04 2.97 2.97 3il5A1 CYS 60 HB3 0.03 0.00 -0.18 -0.04 2.97 2.78 3il5A1 HIS 61 H 0.10 0.45 -0.27 -0.55 8.41 8.14 3il5A1 HIS 61 HA -0.04 0.00 0.32 -0.75 4.63 4.15 3il5A1 HIS 61 HB2 -0.03 0.07 0.13 -0.04 3.26 3.39 3il5A1 HIS 61 HB3 -0.08 0.15 0.21 -0.04 3.20 3.43 3il5A1 HIS 61 HD2 -0.04 -0.05 -0.04 -0.04 6.97 6.79 3il5A1 HIS 61 HE1 -0.04 0.08 -0.14 -0.04 7.75 7.61 3il5A1 GLN 62 H -0.19 0.53 -0.21 -0.55 8.47 8.05 3il5A1 GLN 62 HA -0.34 0.04 0.28 -0.75 4.36 3.59 3il5A1 GLN 62 HB2 -0.66 0.08 0.02 -0.04 2.15 1.56 3il5A1 GLN 62 HB3 -0.61 0.02 -0.09 -0.04 2.02 1.30 3il5A1 GLN 62 HG2 -0.65 0.09 -0.02 -0.04 2.40 1.77 3il5A1 GLN 62 HG3 -1.74 -0.03 -0.06 -0.04 2.39 0.52 3il5A1 GLN 62 HE21 -0.44 0.04 -0.07 -0.04 6.97 6.46 3il5A1 GLN 62 HE22 -0.50 -0.02 -0.06 -0.04 7.69 7.06 3il5A1 VAL 63 H -0.04 0.34 -0.37 -0.55 8.24 7.62 3il5A1 VAL 63 HA 0.01 0.00 0.13 -0.75 4.13 3.53 3il5A1 VAL 63 HB 0.02 0.16 0.02 -0.04 2.12 2.28 3il5A1 VAL 63 HG13 0.02 -0.02 -0.40 -0.04 0.97 0.53 3il5A1 VAL 63 HG23 0.05 0.01 -0.25 -0.04 0.95 0.73 3il5A1 ALA 64 H 0.02 0.61 -0.24 -0.55 8.40 8.25 3il5A1 ALA 64 HA -0.01 -0.03 0.24 -0.75 4.34 3.79 3il5A1 ALA 64 HB3 0.02 0.01 -0.03 -0.04 1.41 1.36 3il5A1 LYS 65 H 0.06 0.70 -0.05 -0.55 8.42 8.58 3il5A1 LYS 65 HA 0.02 -0.00 0.37 -0.75 4.32 3.96 3il5A1 LYS 65 HB2 0.01 0.01 0.03 -0.04 1.87 1.88 3il5A1 LYS 65 HB3 -0.10 0.13 0.15 -0.04 1.79 1.93 3il5A1 LYS 65 HG2 -0.06 -0.01 -0.17 -0.04 1.46 1.18 3il5A1 LYS 65 HG3 -0.01 -0.01 0.00 -0.04 1.46 1.40 3il5A1 LYS 65 HD2 -0.08 0.02 -0.04 -0.04 1.69 1.55 3il5A1 LYS 65 HD3 -0.34 -0.04 -0.09 -0.04 1.68 1.18 3il5A1 LYS 65 HE2 -0.16 -0.04 -0.05 -0.04 2.99 2.70 3il5A1 LYS 65 HE3 -0.11 0.00 -0.06 -0.04 2.99 2.78 3il5A1 GLN 66 H -0.03 0.72 -0.23 -0.55 8.47 8.39 3il5A1 GLN 66 HA -0.01 0.00 0.39 -0.75 4.36 3.99 3il5A1 GLN 66 HB2 0.00 0.05 0.05 -0.04 2.15 2.21 3il5A1 GLN 66 HB3 0.01 -0.03 0.00 -0.04 2.02 1.96 3il5A1 GLN 66 HG2 -0.01 -0.03 -0.02 -0.04 2.40 2.31 3il5A1 GLN 66 HG3 -0.04 0.15 -0.02 -0.04 2.39 2.43 3il5A1 GLN 66 HE21 0.24 0.01 -0.00 -0.04 6.97 7.18 3il5A1 GLN 66 HE22 0.04 -0.03 -0.05 -0.04 7.69 7.60 3il5A1 LEU 67 H -0.00 0.64 -0.11 -0.55 8.37 8.35 3il5A1 LEU 67 HA -0.00 0.00 0.36 -0.75 4.35 3.95 3il5A1 LEU 67 HB2 -0.02 0.12 0.02 -0.04 1.64 1.72 3il5A1 LEU 67 HB3 -0.02 -0.07 -0.14 -0.04 1.64 1.37 3il5A1 LEU 67 HG 0.00 0.24 -0.10 -0.04 1.64 1.75 3il5A1 LEU 67 HD13 0.00 -0.05 -0.42 -0.04 0.93 0.41 3il5A1 LEU 67 HD23 0.01 0.01 -0.33 -0.04 0.89 0.54 3il5A1 LEU 68 H -0.01 0.63 -0.25 -0.55 8.37 8.19 3il5A1 LEU 68 HA -0.02 -0.02 0.45 -0.75 4.35 4.01 3il5A1 LEU 68 HB2 -0.01 0.13 0.12 -0.04 1.64 1.84 3il5A1 LEU 68 HB3 -0.01 0.02 -0.03 -0.04 1.64 1.58 3il5A1 LEU 68 HG -0.02 0.10 -0.11 -0.04 1.64 1.57 3il5A1 LEU 68 HD13 -0.04 -0.02 -0.22 -0.04 0.93 0.62 3il5A1 LEU 68 HD23 -0.01 -0.03 -0.07 -0.04 0.89 0.74 3il5A1 GLU 69 H -0.01 0.50 -0.01 -0.55 8.60 8.54 3il5A1 GLU 69 HA -0.01 0.06 0.46 -0.75 4.29 4.04 3il5A1 GLU 69 HB2 -0.01 0.03 0.17 -0.04 2.09 2.24 3il5A1 GLU 69 HB3 -0.00 -0.03 0.01 -0.04 1.99 1.92 3il5A1 GLU 69 HG2 -0.01 -0.03 0.02 -0.04 2.34 2.28 3il5A1 GLU 69 HG3 -0.01 0.05 0.06 -0.04 2.34 2.40 3il5A1 LYS 70 H -0.00 0.73 -0.02 -0.55 8.42 8.57 3il5A1 LYS 70 HA -0.00 0.04 0.46 -0.75 4.32 4.07 3il5A1 LYS 70 HB2 0.00 -0.03 0.12 -0.04 1.87 1.92 3il5A1 LYS 70 HB3 -0.00 0.00 0.12 -0.04 1.79 1.87 3il5A1 LYS 70 HG2 0.00 0.01 -0.12 -0.04 1.46 1.31 3il5A1 LYS 70 HG3 0.00 -0.02 0.08 -0.04 1.46 1.49 3il5A1 LYS 70 HD2 0.00 -0.05 0.06 -0.04 1.69 1.66 3il5A1 LYS 70 HD3 0.00 0.06 0.07 -0.04 1.68 1.77 3il5A1 LYS 70 HE2 0.00 -0.02 0.06 -0.04 2.99 2.99 3il5A1 LYS 70 HE3 0.00 -0.01 0.04 -0.04 2.99 2.99 3il5A1 SER 71 H -0.01 0.42 -0.23 -0.55 8.46 8.10 3il5A1 SER 71 HA -0.00 0.10 0.50 -0.75 4.49 4.34 3il5A1 SER 71 HB2 -0.01 -0.05 0.06 -0.04 3.95 3.91 3il5A1 SER 71 HB3 -0.01 -0.07 0.07 -0.04 3.93 3.88 3il5A1 GLY 72 H -0.01 0.20 -0.64 -0.55 8.43 7.44 3il5A1 GLY 72 HA2 -0.01 0.03 0.29 -0.51 4.01 3.81 3il5A1 GLY 72 HA3 -0.00 -0.01 0.34 -0.51 4.01 3.82 3il5A1 LYS 73 H -0.01 0.07 -0.42 -0.55 8.42 7.50 3il5A1 LYS 73 HA -0.01 0.09 0.61 -0.75 4.32 4.25 3il5A1 LYS 73 HB2 -0.02 -0.02 -0.04 -0.04 1.87 1.75 3il5A1 LYS 73 HB3 -0.03 -0.02 -0.16 -0.04 1.79 1.54 3il5A1 LYS 73 HG2 -0.02 0.16 -0.13 -0.04 1.46 1.44 3il5A1 LYS 73 HG3 -0.03 -0.05 -0.10 -0.04 1.46 1.24 3il5A1 LYS 73 HD2 -0.03 -0.04 -0.08 -0.04 1.69 1.50 3il5A1 LYS 73 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.61 3il5A1 LYS 73 HE2 -0.01 0.04 -0.03 -0.04 2.99 2.95 3il5A1 LYS 73 HE3 -0.02 -0.00 -0.06 -0.04 2.99 2.88 3il5A1 GLN 74 H -0.01 0.15 0.12 -0.55 8.47 8.18 3il5A1 GLN 74 HA -0.01 0.19 0.79 -0.75 4.36 4.57 3il5A1 GLN 74 HB2 -0.01 0.00 0.11 -0.04 2.15 2.21 3il5A1 GLN 74 HB3 -0.01 -0.08 0.02 -0.04 2.02 1.91 3il5A1 GLN 74 HG2 -0.01 0.10 -0.07 -0.04 2.40 2.38 3il5A1 GLN 74 HG3 -0.00 0.02 0.01 -0.04 2.39 2.37 3il5A1 GLN 74 HE21 -0.00 0.01 -0.00 -0.04 6.97 6.93 3il5A1 GLN 74 HE22 -0.00 -0.02 0.00 -0.04 7.69 7.63 3il5A1 ALA 75 H -0.02 0.24 0.10 -0.55 8.40 8.18 3il5A1 ALA 75 HA -0.04 0.02 0.25 -0.75 4.34 3.82 3il5A1 ALA 75 HB3 -0.02 -0.01 -0.04 -0.04 1.41 1.30 3il5A1 SER 76 H -0.01 0.06 -0.34 -0.55 8.46 7.62 3il5A1 SER 76 HA -0.01 -0.02 0.41 -0.75 4.49 4.11 3il5A1 SER 76 HB2 -0.00 0.04 0.07 -0.04 3.95 4.02 3il5A1 SER 76 HB3 -0.00 0.00 0.09 -0.04 3.93 3.98 3il5A1 GLU 77 H -0.02 0.68 -0.48 -0.55 8.60 8.24 3il5A1 GLU 77 HA -0.01 0.13 0.66 -0.75 4.29 4.32 3il5A1 GLU 77 HB2 -0.03 0.11 0.05 -0.04 2.09 2.18 3il5A1 GLU 77 HB3 -0.02 -0.04 0.03 -0.04 1.99 1.92 3il5A1 GLU 77 HG2 -0.01 0.03 -0.04 -0.04 2.34 2.29 3il5A1 GLU 77 HG3 -0.01 -0.09 0.01 -0.04 2.34 2.21 3il5A1 ILE 78 H -0.05 0.31 -0.17 -0.55 8.25 7.79 3il5A1 ILE 78 HA -0.13 -0.03 0.32 -0.75 4.18 3.59 3il5A1 ILE 78 HB -0.10 0.03 -0.03 -0.04 1.89 1.75 3il5A1 ILE 78 HG12 -0.06 0.17 0.12 -0.04 1.49 1.68 3il5A1 ILE 78 HG13 -0.08 -0.08 -0.05 -0.04 1.21 0.95 3il5A1 ILE 78 HG23 -0.23 -0.06 -0.14 -0.04 0.93 0.46 3il5A1 ILE 78 HD13 -0.09 -0.02 -0.23 -0.04 0.88 0.50 3il5A1 ASP 79 H -0.20 0.60 0.40 -0.55 8.40 8.66 3il5A1 ASP 79 HA 0.05 0.30 0.84 -0.75 4.63 5.07 3il5A1 ASP 79 HB2 0.18 0.03 0.22 -0.04 2.71 3.10 3il5A1 ASP 79 HB3 0.38 -0.01 0.12 -0.04 2.70 3.16 3il5A1 PHE 80 H -0.55 0.22 0.36 -0.55 8.34 7.81 3il5A1 PHE 80 HA -0.75 0.41 0.74 -0.75 4.62 4.26 3il5A1 PHE 80 HB2 -1.20 -0.04 -0.01 -0.04 3.15 1.86 3il5A1 PHE 80 HB3 -1.36 0.10 -0.18 -0.04 3.06 1.58 3il5A1 PHE 80 HD2 -0.32 -0.01 -0.29 -0.04 7.28 6.62 3il5A1 PHE 80 HE2 -0.09 0.00 -0.28 -0.04 7.38 6.97 3il5A1 PHE 80 HZ -0.09 0.05 -0.17 -0.04 7.32 7.08 3il5A1 ILE 81 H -0.33 0.59 0.32 -0.55 8.25 8.28 3il5A1 ILE 81 HA -0.22 0.23 1.06 -0.75 4.18 4.50 3il5A1 ILE 81 HB -0.14 -0.04 0.05 -0.04 1.89 1.72 3il5A1 ILE 81 HG12 -0.18 -0.00 -0.14 -0.04 1.49 1.13 3il5A1 ILE 81 HG13 -0.20 -0.00 -0.54 -0.04 1.21 0.43 3il5A1 ILE 81 HG23 -0.09 -0.04 -0.22 -0.04 0.93 0.54 3il5A1 ILE 81 HD13 -0.09 0.01 -0.18 -0.04 0.88 0.58 3il5A1 LEU 82 H -0.09 0.75 0.32 -0.55 8.37 8.80 3il5A1 LEU 82 HA -0.35 0.26 1.01 -0.75 4.35 4.51 3il5A1 LEU 82 HB2 -0.04 -0.04 0.13 -0.04 1.64 1.65 3il5A1 LEU 82 HB3 -0.15 -0.03 -0.04 -0.04 1.64 1.37 3il5A1 LEU 82 HG 0.11 0.03 -0.16 -0.04 1.64 1.58 3il5A1 LEU 82 HD13 -0.09 0.01 -0.14 -0.04 0.93 0.67 3il5A1 LEU 82 HD23 -0.85 0.02 -0.24 -0.04 0.89 -0.22 3il5A1 VAL 83 H -0.07 0.50 0.28 -0.55 8.24 8.40 3il5A1 VAL 83 HA 0.04 0.41 1.13 -0.75 4.13 4.96 3il5A1 VAL 83 HB 0.03 -0.17 0.07 -0.04 2.12 2.00 3il5A1 VAL 83 HG13 0.05 -0.02 -0.33 -0.04 0.97 0.63 3il5A1 VAL 83 HG23 0.00 0.01 -0.31 -0.04 0.95 0.62 3il5A1 ALA 84 H 0.10 0.58 0.20 -0.55 8.40 8.74 3il5A1 ALA 84 HA 0.09 0.23 0.90 -0.75 4.34 4.80 3il5A1 ALA 84 HB3 0.14 -0.02 -0.06 -0.04 1.41 1.43 3il5A1 THR 85 H 0.07 0.59 0.31 -0.55 8.28 8.70 3il5A1 THR 85 HA 0.08 0.04 0.59 -0.75 4.39 4.34 3il5A1 THR 85 HB 0.07 0.21 -0.04 -0.04 4.32 4.52 3il5A1 THR 85 HG23 0.06 -0.00 -0.16 -0.04 1.22 1.08 3il5A1 VAL 86 H 0.09 0.07 0.23 -0.55 8.24 8.08 3il5A1 VAL 86 HA 0.05 0.26 0.89 -0.75 4.13 4.57 3il5A1 VAL 86 HB 0.08 -0.18 0.04 -0.04 2.12 2.02 3il5A1 VAL 86 HG13 0.23 0.01 -0.09 -0.04 0.97 1.07 3il5A1 VAL 86 HG23 0.06 0.04 0.12 -0.04 0.95 1.13 3il5A1 THR 87 H 0.06 -0.10 0.05 -0.55 8.28 7.74 3il5A1 THR 87 HA -0.04 0.40 0.83 -0.75 4.39 4.82 3il5A1 THR 87 HB -0.05 0.17 0.11 -0.04 4.32 4.50 3il5A1 THR 87 HG23 -0.12 0.00 -0.23 -0.04 1.22 0.83 3il5A1 PRO 88 HA 0.03 -0.12 0.44 -0.51 4.44 4.28 3il5A1 PRO 88 HB2 0.06 0.37 -0.04 -0.04 2.28 2.63 3il5A1 PRO 88 HB3 0.05 -0.14 0.04 -0.04 2.02 1.93 3il5A1 PRO 88 HG2 0.01 0.10 -0.29 -0.04 2.03 1.81 3il5A1 PRO 88 HG3 0.03 0.06 -0.08 -0.04 2.03 2.00 3il5A1 PRO 88 HD2 -0.01 0.29 -0.25 -0.04 3.68 3.68 3il5A1 PRO 88 HD3 0.03 0.01 -0.40 -0.04 3.65 3.24 3il5A1 ASP 89 H 0.04 -0.05 0.13 -0.55 8.40 7.97 3il5A1 ASP 89 HA -0.14 0.07 0.55 -0.75 4.63 4.35 3il5A1 ASP 89 HB2 0.23 -0.01 0.11 -0.04 2.71 3.00 3il5A1 ASP 89 HB3 -0.13 0.13 0.00 -0.04 2.70 2.66 3il5A1 PHE 90 H 0.26 0.10 -0.06 -0.55 8.34 8.09 3il5A1 PHE 90 HA -0.01 0.23 0.74 -0.75 4.62 4.83 3il5A1 PHE 90 HB2 0.00 0.08 -0.51 -0.04 3.15 2.67 3il5A1 PHE 90 HB3 -0.01 0.03 0.01 -0.04 3.06 3.06 3il5A1 PHE 90 HD2 -0.00 -0.06 -0.05 -0.04 7.28 7.13 3il5A1 PHE 90 HE2 -0.00 -0.02 -0.04 -0.04 7.38 7.28 3il5A1 PHE 90 HZ 0.00 0.01 -0.04 -0.04 7.32 7.25 3il5A1 ASN 91 H 0.12 0.20 0.07 -0.55 8.53 8.37 3il5A1 ASN 91 HA 0.05 0.07 0.63 -0.75 4.76 4.76 3il5A1 ASN 91 HB2 0.04 0.02 0.05 -0.04 2.88 2.94 3il5A1 ASN 91 HB3 0.02 0.01 0.03 -0.04 2.79 2.80 3il5A1 ASN 91 HD21 -0.02 0.06 0.00 -0.04 7.03 7.03 3il5A1 ASN 91 HD22 0.01 0.00 0.04 -0.04 7.74 7.75 3il5A1 MET 92 H 0.14 0.19 -0.08 -0.55 8.47 8.17 3il5A1 MET 92 HA 0.03 -0.04 0.43 -0.75 4.52 4.18 3il5A1 MET 92 HB2 0.01 0.07 -0.13 -0.04 2.15 2.06 3il5A1 MET 92 HB3 0.01 -0.02 0.01 -0.04 2.03 1.99 3il5A1 MET 92 HG2 -0.05 0.04 -0.27 -0.04 2.63 2.31 3il5A1 MET 92 HG3 -0.02 -0.03 -0.00 -0.04 2.56 2.46 3il5A1 MET 92 HE3 -0.02 -0.00 -0.04 -0.04 2.10 2.00 3il5A1 PRO 93 HA -0.01 0.07 0.33 -0.51 4.44 4.32 3il5A1 PRO 93 HB2 -0.03 0.03 -0.03 -0.04 2.28 2.22 3il5A1 PRO 93 HB3 -0.07 0.09 0.07 -0.04 2.02 2.06 3il5A1 PRO 93 HG2 -0.11 -0.05 -0.06 -0.04 2.03 1.78 3il5A1 PRO 93 HG3 -0.19 0.08 0.02 -0.04 2.03 1.91 3il5A1 PRO 93 HD2 -0.78 0.08 0.32 -0.04 3.68 3.27 3il5A1 PRO 93 HD3 -0.35 0.14 0.15 -0.04 3.65 3.56 3il5A1 SER 94 H 0.04 0.15 0.10 -0.55 8.46 8.21 3il5A1 SER 94 HA 0.08 0.25 0.47 -0.75 4.49 4.53 3il5A1 SER 94 HB2 0.08 -0.14 0.10 -0.04 3.95 3.96 3il5A1 SER 94 HB3 0.09 0.19 0.19 -0.04 3.93 4.36 3il5A1 VAL 95 H 0.07 0.23 0.13 -0.55 8.24 8.12 3il5A1 VAL 95 HA 0.07 0.08 0.51 -0.75 4.13 4.04 3il5A1 VAL 95 HB 0.05 0.04 0.01 -0.04 2.12 2.18 3il5A1 VAL 95 HG13 0.04 0.01 -0.28 -0.04 0.97 0.70 3il5A1 VAL 95 HG23 0.06 0.02 0.04 -0.04 0.95 1.03 3il5A1 ALA 96 H 0.04 0.07 -0.27 -0.55 8.40 7.69 3il5A1 ALA 96 HA -0.01 0.09 0.14 -0.75 4.34 3.81 3il5A1 ALA 96 HB3 -0.01 0.05 -0.20 -0.04 1.41 1.21 3il5A1 CYS 97 H 0.03 0.05 -0.48 -0.55 8.50 7.55 3il5A1 CYS 97 HA -0.00 0.18 0.35 -0.75 4.58 4.36 3il5A1 CYS 97 HB2 0.01 -0.01 0.04 -0.04 2.97 2.97 3il5A1 CYS 97 HB3 -0.00 0.07 -0.10 -0.04 2.97 2.90 3il5A1 GLN 98 H 0.01 0.34 -0.25 -0.55 8.47 8.03 3il5A1 GLN 98 HA -0.03 0.07 0.28 -0.75 4.36 3.93 3il5A1 GLN 98 HB2 0.02 0.01 0.14 -0.04 2.15 2.28 3il5A1 GLN 98 HB3 0.01 -0.02 -0.04 -0.04 2.02 1.92 3il5A1 GLN 98 HG2 0.00 0.04 -0.02 -0.04 2.40 2.39 3il5A1 GLN 98 HG3 0.02 0.13 -0.05 -0.04 2.39 2.45 3il5A1 GLN 98 HE21 0.36 -0.07 -0.04 -0.04 6.97 7.18 3il5A1 GLN 98 HE22 0.12 0.08 -0.04 -0.04 7.69 7.82 3il5A1 VAL 99 H -0.02 0.57 -0.28 -0.55 8.24 7.95 3il5A1 VAL 99 HA -0.14 0.01 0.33 -0.75 4.13 3.57 3il5A1 VAL 99 HB -0.04 0.15 -0.05 -0.04 2.12 2.14 3il5A1 VAL 99 HG13 -0.04 -0.00 -0.25 -0.04 0.97 0.64 3il5A1 VAL 99 HG23 0.00 0.03 -0.15 -0.04 0.95 0.79 3il5A1 GLN 100 H -0.05 0.32 -0.43 -0.55 8.47 7.76 3il5A1 GLN 100 HA -0.07 -0.03 0.13 -0.75 4.36 3.64 3il5A1 GLN 100 HB2 -0.05 0.00 0.00 -0.04 2.15 2.07 3il5A1 GLN 100 HB3 -0.03 0.07 0.07 -0.04 2.02 2.09 3il5A1 GLN 100 HG2 -0.04 -0.04 -0.00 -0.04 2.40 2.27 3il5A1 GLN 100 HG3 -0.03 0.07 -0.15 -0.04 2.39 2.23 3il5A1 GLN 100 HE21 0.01 -0.11 -0.09 -0.04 6.97 6.74 3il5A1 GLN 100 HE22 0.01 0.45 0.04 -0.04 7.69 8.15 3il5A1 GLY 101 H -0.06 0.46 -0.31 -0.55 8.43 7.98 3il5A1 GLY 101 HA2 -0.04 0.08 0.55 -0.51 4.01 4.08 3il5A1 GLY 101 HA3 -0.05 0.01 0.26 -0.51 4.01 3.72 3il5A1 ALA 102 H -0.16 0.46 -0.09 -0.55 8.40 8.06 3il5A1 ALA 102 HA -0.14 0.03 0.20 -0.75 4.34 3.68 3il5A1 ALA 102 HB3 -0.60 -0.02 0.07 -0.04 1.41 0.82 3il5A1 ILE 103 H -0.13 0.34 -0.44 -0.55 8.25 7.47 3il5A1 ILE 103 HA -0.01 0.23 0.94 -0.75 4.18 4.58 3il5A1 ILE 103 HB -0.01 -0.02 0.06 -0.04 1.89 1.88 3il5A1 ILE 103 HG12 -0.08 0.23 -0.13 -0.04 1.49 1.48 3il5A1 ILE 103 HG13 -0.05 -0.15 -0.33 -0.04 1.21 0.64 3il5A1 ILE 103 HG23 -0.00 -0.00 -0.15 -0.04 0.93 0.73 3il5A1 ILE 103 HD13 -0.05 -0.02 -0.15 -0.04 0.88 0.61 3il5A1 GLY 104 H -0.05 0.50 -0.38 -0.55 8.43 7.95 3il5A1 GLY 104 HA2 -0.03 0.08 0.28 -0.51 4.01 3.84 3il5A1 GLY 104 HA3 -0.02 -0.01 0.28 -0.51 4.01 3.75 3il5A1 ALA 105 H -0.04 0.16 -0.49 -0.55 8.40 7.48 3il5A1 ALA 105 HA -0.03 0.11 0.38 -0.75 4.34 4.04 3il5A1 ALA 105 HB3 -0.06 -0.01 0.05 -0.04 1.41 1.35 3il5A1 THR 106 H -0.01 0.49 -0.11 -0.55 8.28 8.10 3il5A1 THR 106 HA -0.00 0.06 0.10 -0.75 4.39 3.79 3il5A1 THR 106 HB 0.01 -0.02 0.05 -0.04 4.32 4.32 3il5A1 THR 106 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.17 3il5A1 GLU 107 H 0.00 0.08 -0.50 -0.55 8.60 7.63 3il5A1 GLU 107 HA 0.04 0.13 0.73 -0.75 4.29 4.43 3il5A1 GLU 107 HB2 0.02 0.22 -0.00 -0.04 2.09 2.28 3il5A1 GLU 107 HB3 0.05 -0.03 0.14 -0.04 1.99 2.11 3il5A1 GLU 107 HG2 0.01 -0.16 -0.01 -0.04 2.34 2.14 3il5A1 GLU 107 HG3 0.02 0.07 0.05 -0.04 2.34 2.44 3il5A1 ALA 108 H 0.01 0.32 -0.30 -0.55 8.40 7.88 3il5A1 ALA 108 HA 0.02 0.34 0.69 -0.75 4.34 4.64 3il5A1 ALA 108 HB3 -0.11 0.02 -0.45 -0.04 1.41 0.83 3il5A1 PHE 109 H 0.02 0.47 0.29 -0.55 8.34 8.56 3il5A1 PHE 109 HA 0.03 0.16 0.85 -0.75 4.62 4.91 3il5A1 PHE 109 HB2 0.06 -0.08 0.12 -0.04 3.15 3.21 3il5A1 PHE 109 HB3 0.04 0.08 0.09 -0.04 3.06 3.22 3il5A1 PHE 109 HD2 0.08 0.04 -0.07 -0.04 7.28 7.29 3il5A1 PHE 109 HE2 -0.48 -0.00 -0.10 -0.04 7.38 6.75 3il5A1 PHE 109 HZ -0.59 -0.01 -0.10 -0.04 7.32 6.58 3il5A1 ALA 110 H 0.29 0.25 0.15 -0.55 8.40 8.54 3il5A1 ALA 110 HA -0.17 0.21 0.96 -0.75 4.34 4.58 3il5A1 ALA 110 HB3 -0.02 -0.02 -0.33 -0.04 1.41 0.99 3il5A1 PHE 111 H -0.36 0.54 0.34 -0.55 8.34 8.32 3il5A1 PHE 111 HA 0.04 -0.06 0.32 -0.75 4.62 4.17 3il5A1 PHE 111 HB2 0.04 0.01 0.21 -0.04 3.15 3.37 3il5A1 PHE 111 HB3 0.08 0.17 0.12 -0.04 3.06 3.39 3il5A1 PHE 111 HD2 0.14 0.11 -0.36 -0.04 7.28 7.13 3il5A1 PHE 111 HE2 0.16 0.01 -0.15 -0.04 7.38 7.36 3il5A1 PHE 111 HZ 0.01 0.04 -0.12 -0.04 7.32 7.21 3il5A1 ASP 112 H 0.23 0.15 0.24 -0.55 8.40 8.47 3il5A1 ASP 112 HA 0.09 0.19 1.07 -0.75 4.63 5.21 3il5A1 ASP 112 HB2 0.11 0.06 0.18 -0.04 2.71 3.01 3il5A1 ASP 112 HB3 0.09 0.13 0.10 -0.04 2.70 2.99 3il5A1 ILE 113 H 0.11 0.66 0.40 -0.55 8.25 8.87 3il5A1 ILE 113 HA 0.17 0.21 0.86 -0.75 4.18 4.67 3il5A1 ILE 113 HB 0.12 -0.09 0.00 -0.04 1.89 1.89 3il5A1 ILE 113 HG12 0.35 0.11 -0.12 -0.04 1.49 1.79 3il5A1 ILE 113 HG13 0.21 -0.04 -0.36 -0.04 1.21 0.98 3il5A1 ILE 113 HG23 0.16 -0.01 -0.29 -0.04 0.93 0.75 3il5A1 ILE 113 HD13 0.16 0.00 -0.17 -0.04 0.88 0.84 3il5A1 SER 114 H 0.08 0.28 0.08 -0.55 8.46 8.35 3il5A1 SER 114 HA 0.04 0.09 0.92 -0.75 4.49 4.79 3il5A1 SER 114 HB2 0.04 0.05 0.06 -0.04 3.95 4.05 3il5A1 SER 114 HB3 0.03 0.06 0.20 -0.04 3.93 4.17 3il5A1 ALA 115 H 0.00 0.04 0.05 -0.55 8.40 7.95 3il5A1 ALA 115 HA -0.07 0.22 0.43 -0.75 4.34 4.17 3il5A1 ALA 115 HB3 -0.31 0.03 -0.20 -0.04 1.41 0.89 3il5A1 ALA 116 H -0.00 0.09 0.06 -0.55 8.40 8.01 3il5A1 ALA 116 HA 0.01 0.03 0.31 -0.75 4.34 3.95 3il5A1 ALA 116 HB3 -0.01 0.10 0.02 -0.04 1.41 1.49 3il5A1 CYS 117 H -0.11 0.11 0.16 -0.55 8.50 8.11 3il5A1 CYS 117 HA -0.17 -0.05 0.01 -0.75 4.58 3.62 3il5A1 CYS 117 HB2 -0.47 0.17 0.13 -0.04 2.97 2.76 3il5A1 CYS 117 HB3 -1.47 0.05 0.16 -0.04 2.97 1.68 3il5A1 SER 118 H -0.15 0.43 -0.69 -0.55 8.46 7.51 3il5A1 SER 118 HA -0.03 0.09 0.71 -0.75 4.49 4.50 3il5A1 SER 118 HB2 -0.45 0.22 -0.16 -0.04 3.95 3.52 3il5A1 SER 118 HB3 -0.21 -0.01 -0.15 -0.04 3.93 3.53 3il5A1 GLY 119 H -0.05 0.70 -0.14 -0.55 8.43 8.40 3il5A1 GLY 119 HA2 -0.02 0.05 0.03 -0.51 4.01 3.55 3il5A1 GLY 119 HA3 0.04 0.01 0.18 -0.51 4.01 3.74 3il5A1 PHE 120 H 0.22 0.15 -0.13 -0.55 8.34 8.02 3il5A1 PHE 120 HA 0.06 0.04 0.24 -0.75 4.62 4.20 3il5A1 PHE 120 HB2 0.04 0.17 0.14 -0.04 3.15 3.46 3il5A1 PHE 120 HB3 0.05 -0.04 -0.00 -0.04 3.06 3.02 3il5A1 PHE 120 HD2 0.05 -0.05 -0.16 -0.04 7.28 7.07 3il5A1 PHE 120 HE2 0.04 0.15 -0.04 -0.04 7.38 7.49 3il5A1 PHE 120 HZ 0.04 0.05 -0.08 -0.04 7.32 7.29 3il5A1 VAL 121 H 0.18 0.10 -0.41 -0.55 8.24 7.56 3il5A1 VAL 121 HA -0.03 0.06 0.29 -0.75 4.13 3.70 3il5A1 VAL 121 HB 0.19 0.09 -0.04 -0.04 2.12 2.32 3il5A1 VAL 121 HG13 0.15 0.04 -0.34 -0.04 0.97 0.77 3il5A1 VAL 121 HG23 0.19 -0.02 -0.21 -0.04 0.95 0.87 3il5A1 TYR 122 H 0.28 0.60 -0.15 -0.55 8.29 8.46 3il5A1 TYR 122 HA 0.00 0.04 0.32 -0.75 4.56 4.17 3il5A1 TYR 122 HB2 0.04 0.05 -0.00 -0.04 3.06 3.10 3il5A1 TYR 122 HB3 0.02 -0.03 -0.18 -0.04 2.98 2.76 3il5A1 TYR 122 HD2 0.02 -0.04 -0.14 -0.04 7.15 6.96 3il5A1 TYR 122 HE2 -0.01 0.06 -0.10 -0.04 6.85 6.76 3il5A1 ALA 123 H 0.10 0.67 -0.29 -0.55 8.40 8.33 3il5A1 ALA 123 HA 0.05 0.02 0.24 -0.75 4.34 3.90 3il5A1 ALA 123 HB3 0.02 -0.01 -0.09 -0.04 1.41 1.28 3il5A1 LEU 124 H -0.19 0.72 -0.07 -0.55 8.37 8.28 3il5A1 LEU 124 HA -0.12 0.00 0.37 -0.75 4.35 3.85 3il5A1 LEU 124 HB2 -0.48 0.17 0.11 -0.04 1.64 1.40 3il5A1 LEU 124 HB3 -0.02 0.04 0.01 -0.04 1.64 1.62 3il5A1 LEU 124 HG 0.26 0.01 -0.12 -0.04 1.64 1.75 3il5A1 LEU 124 HD13 -0.15 -0.01 -0.06 -0.04 0.93 0.68 3il5A1 LEU 124 HD23 -0.30 -0.01 -0.11 -0.04 0.89 0.42 3il5A1 SER 125 H -0.01 0.65 -0.17 -0.55 8.46 8.38 3il5A1 SER 125 HA -0.04 0.00 0.33 -0.75 4.49 4.03 3il5A1 SER 125 HB2 -0.00 -0.02 0.03 -0.04 3.95 3.92 3il5A1 SER 125 HB3 -0.05 0.23 0.10 -0.04 3.93 4.17 3il5A1 MET 126 H -0.04 0.33 -0.49 -0.55 8.47 7.73 3il5A1 MET 126 HA -0.06 0.02 0.33 -0.75 4.52 4.07 3il5A1 MET 126 HB2 -0.00 0.15 0.09 -0.04 2.15 2.35 3il5A1 MET 126 HB3 0.02 -0.06 -0.06 -0.04 2.03 1.89 3il5A1 MET 126 HG2 0.02 0.32 -0.02 -0.04 2.63 2.91 3il5A1 MET 126 HG3 0.09 -0.09 -0.08 -0.04 2.56 2.44 3il5A1 MET 126 HE3 -0.12 -0.00 -0.07 -0.04 2.10 1.86 3il5A1 ALA 127 H -0.08 0.50 -0.19 -0.55 8.40 8.09 3il5A1 ALA 127 HA -0.29 0.01 0.38 -0.75 4.34 3.68 3il5A1 ALA 127 HB3 0.13 0.02 -0.01 -0.04 1.41 1.51 3il5A1 GLU 128 H -0.22 0.42 -0.32 -0.55 8.60 7.94 3il5A1 GLU 128 HA -0.28 -0.01 0.44 -0.75 4.29 3.68 3il5A1 GLU 128 HB2 -0.71 -0.00 0.06 -0.04 2.09 1.39 3il5A1 GLU 128 HB3 -0.23 0.18 0.13 -0.04 1.99 2.03 3il5A1 GLU 128 HG2 -0.34 -0.10 0.10 -0.04 2.34 1.96 3il5A1 GLU 128 HG3 -0.53 -0.03 0.01 -0.04 2.34 1.75 3il5A1 LYS 129 H -0.11 0.35 -0.12 -0.55 8.42 7.98 3il5A1 LYS 129 HA -0.05 0.06 0.39 -0.75 4.32 3.97 3il5A1 LYS 129 HB2 -0.06 0.11 0.13 -0.04 1.87 2.01 3il5A1 LYS 129 HB3 -0.04 -0.01 -0.05 -0.04 1.79 1.65 3il5A1 LYS 129 HG2 -0.05 -0.04 0.00 -0.04 1.46 1.33 3il5A1 LYS 129 HG3 -0.04 0.01 0.02 -0.04 1.46 1.41 3il5A1 LYS 129 HD2 -0.07 -0.16 0.02 -0.04 1.69 1.44 3il5A1 LYS 129 HD3 -0.07 0.18 0.03 -0.04 1.68 1.79 3il5A1 LYS 129 HE2 -0.05 -0.05 -0.04 -0.04 2.99 2.82 3il5A1 LYS 129 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.91 3il5A1 LEU 130 H -0.12 0.40 -0.28 -0.55 8.37 7.83 3il5A1 LEU 130 HA 0.04 -0.00 0.32 -0.75 4.35 3.96 3il5A1 LEU 130 HB2 -0.44 0.10 0.11 -0.04 1.64 1.36 3il5A1 LEU 130 HB3 -0.37 -0.04 -0.09 -0.04 1.64 1.10 3il5A1 LEU 130 HG -0.19 0.27 0.05 -0.04 1.64 1.73 3il5A1 LEU 130 HD13 -0.83 -0.04 -0.14 -0.04 0.93 -0.13 3il5A1 LEU 130 HD23 -0.03 -0.02 -0.06 -0.04 0.89 0.74 3il5A1 VAL 131 H -0.02 0.61 -0.13 -0.55 8.24 8.15 3il5A1 VAL 131 HA 0.13 0.24 0.44 -0.75 4.13 4.18 3il5A1 VAL 131 HB 0.01 -0.01 0.08 -0.04 2.12 2.16 3il5A1 VAL 131 HG13 0.04 0.06 -0.36 -0.04 0.97 0.67 3il5A1 VAL 131 HG23 0.20 -0.02 -0.27 -0.04 0.95 0.82 3il5A1 LEU 132 H -0.03 0.71 -0.08 -0.55 8.37 8.43 3il5A1 LEU 132 HA -0.05 0.38 0.49 -0.75 4.35 4.42 3il5A1 LEU 132 HB2 -0.02 0.23 0.20 -0.04 1.64 2.00 3il5A1 LEU 132 HB3 -0.02 -0.01 0.07 -0.04 1.64 1.64 3il5A1 LEU 132 HG 0.06 -0.05 0.10 -0.04 1.64 1.72 3il5A1 LEU 132 HD13 0.02 -0.04 -0.02 -0.04 0.93 0.86 3il5A1 LEU 132 HD23 -0.02 0.00 0.07 -0.04 0.89 0.90 3il5A1 SER 133 H -0.00 0.38 -0.50 -0.55 8.46 7.80 3il5A1 SER 133 HA -0.03 -0.01 0.30 -0.75 4.49 4.00 3il5A1 SER 133 HB2 -0.03 -0.09 0.11 -0.04 3.95 3.90 3il5A1 SER 133 HB3 0.00 0.07 0.13 -0.04 3.93 4.09 3il5A1 GLY 134 H -0.03 0.62 -0.28 -0.55 8.43 8.19 3il5A1 GLY 134 HA2 -0.06 0.09 0.32 -0.51 4.01 3.85 3il5A1 GLY 134 HA3 -0.07 0.10 0.70 -0.51 4.01 4.23 3il5A1 ARG 135 H -0.14 0.13 -0.18 -0.55 8.46 7.72 3il5A1 ARG 135 HA -0.30 0.14 0.59 -0.75 4.34 4.02 3il5A1 ARG 135 HB2 -0.65 0.02 0.02 -0.04 1.90 1.26 3il5A1 ARG 135 HB3 -1.08 -0.04 0.04 -0.04 1.80 0.68 3il5A1 ARG 135 HG2 -0.21 0.03 -0.07 -0.04 1.67 1.38 3il5A1 ARG 135 HG3 -0.15 0.06 -0.11 -0.04 1.67 1.43 3il5A1 ARG 135 HD2 -0.07 -0.03 -0.02 -0.04 3.22 3.07 3il5A1 ARG 135 HD3 -0.18 -0.03 -0.01 -0.04 3.22 2.97 3il5A1 TYR 136 H -0.01 0.27 -0.05 -0.55 8.29 7.94 3il5A1 TYR 136 HA 0.11 0.16 0.84 -0.75 4.56 4.91 3il5A1 TYR 136 HB2 0.14 -0.02 -0.28 -0.04 3.06 2.86 3il5A1 TYR 136 HB3 0.34 -0.07 -0.09 -0.04 2.98 3.12 3il5A1 TYR 136 HD2 0.12 0.07 -0.08 -0.04 7.15 7.22 3il5A1 TYR 136 HE2 0.13 0.00 -0.03 -0.04 6.85 6.91 3il5A1 GLN 137 H 0.19 0.06 0.17 -0.55 8.47 8.35 3il5A1 GLN 137 HA 0.10 0.26 0.99 -0.75 4.36 4.96 3il5A1 GLN 137 HB2 0.05 0.02 0.08 -0.04 2.15 2.26 3il5A1 GLN 137 HB3 0.03 -0.08 0.06 -0.04 2.02 2.00 3il5A1 GLN 137 HG2 0.02 0.01 -0.03 -0.04 2.40 2.36 3il5A1 GLN 137 HG3 0.03 0.12 -0.07 -0.04 2.39 2.43 3il5A1 GLN 137 HE21 -0.03 0.12 -0.31 -0.04 6.97 6.72 3il5A1 GLN 137 HE22 -0.01 0.08 -0.18 -0.04 7.69 7.54 3il5A1 THR 138 H 0.07 0.06 0.21 -0.55 8.28 8.07 3il5A1 THR 138 HA -0.08 0.48 1.24 -0.75 4.39 5.28 3il5A1 THR 138 HB -0.07 0.11 0.15 -0.04 4.32 4.48 3il5A1 THR 138 HG23 -0.10 -0.02 -0.14 -0.04 1.22 0.92 3il5A1 GLY 139 H -0.29 0.67 0.39 -0.55 8.43 8.66 3il5A1 GLY 139 HA2 -0.97 0.11 1.00 -0.51 4.01 3.64 3il5A1 GLY 139 HA3 -1.97 0.01 0.31 -0.51 4.01 1.85 3il5A1 LEU 140 H -0.47 0.59 0.44 -0.55 8.37 8.38 3il5A1 LEU 140 HA -0.13 0.29 1.10 -0.75 4.35 4.85 3il5A1 LEU 140 HB2 -0.15 -0.07 0.15 -0.04 1.64 1.52 3il5A1 LEU 140 HB3 -0.07 -0.04 -0.03 -0.04 1.64 1.46 3il5A1 LEU 140 HG -0.18 0.00 -0.12 -0.04 1.64 1.31 3il5A1 LEU 140 HD13 -0.08 -0.01 -0.11 -0.04 0.93 0.69 3il5A1 LEU 140 HD23 -0.08 0.03 -0.13 -0.04 0.89 0.67 3il5A1 VAL 141 H 0.01 0.66 0.24 -0.55 8.24 8.60 3il5A1 VAL 141 HA 0.02 0.25 1.02 -0.75 4.13 4.66 3il5A1 VAL 141 HB 0.07 -0.01 0.14 -0.04 2.12 2.27 3il5A1 VAL 141 HG13 -0.03 -0.03 -0.23 -0.04 0.97 0.64 3il5A1 VAL 141 HG23 0.04 0.01 -0.28 -0.04 0.95 0.68 3il5A1 ILE 142 H 0.06 0.67 0.27 -0.55 8.25 8.71 3il5A1 ILE 142 HA 0.12 0.16 0.81 -0.75 4.18 4.52 3il5A1 ILE 142 HB 0.04 -0.06 -0.02 -0.04 1.89 1.81 3il5A1 ILE 142 HG12 0.03 0.03 -0.33 -0.04 1.49 1.18 3il5A1 ILE 142 HG13 0.01 -0.03 -0.31 -0.04 1.21 0.84 3il5A1 ILE 142 HG23 0.04 -0.02 -0.34 -0.04 0.93 0.56 3il5A1 ILE 142 HD13 0.00 0.02 -0.19 -0.04 0.88 0.67 3il5A1 GLY 143 H 0.03 0.71 0.42 -0.55 8.43 9.04 3il5A1 GLY 143 HA2 0.12 0.15 1.04 -0.51 4.01 4.81 3il5A1 GLY 143 HA3 0.07 0.09 0.33 -0.51 4.01 3.99 3il5A1 GLY 144 H 0.07 0.56 0.25 -0.55 8.43 8.77 3il5A1 GLY 144 HA2 0.05 0.32 1.00 -0.51 4.01 4.87 3il5A1 GLY 144 HA3 0.06 -0.04 0.22 -0.51 4.01 3.74 3il5A1 GLU 145 H 0.08 0.66 0.33 -0.55 8.60 9.13 3il5A1 GLU 145 HA 0.11 -0.02 0.87 -0.75 4.29 4.49 3il5A1 GLU 145 HB2 0.10 -0.04 -0.17 -0.04 2.09 1.94 3il5A1 GLU 145 HB3 0.15 0.12 0.08 -0.04 1.99 2.30 3il5A1 GLU 145 HG2 0.19 0.02 -0.05 -0.04 2.34 2.45 3il5A1 GLU 145 HG3 0.29 0.02 0.02 -0.04 2.34 2.63 3il5A1 THR 146 H 0.08 0.26 0.14 -0.55 8.28 8.21 3il5A1 THR 146 HA 0.12 0.18 0.92 -0.75 4.39 4.86 3il5A1 THR 146 HB 0.06 0.05 0.18 -0.04 4.32 4.58 3il5A1 THR 146 HG23 0.07 -0.04 -0.16 -0.04 1.22 1.05 3il5A1 PHE 147 H 0.27 0.32 -0.13 -0.55 8.34 8.24 3il5A1 PHE 147 HA -0.02 0.11 0.14 -0.75 4.62 4.10 3il5A1 PHE 147 HB2 0.00 -0.02 0.01 -0.04 3.15 3.11 3il5A1 PHE 147 HB3 -0.05 0.13 -0.08 -0.04 3.06 3.02 3il5A1 PHE 147 HD2 -0.32 -0.05 -0.09 -0.04 7.28 6.78 3il5A1 PHE 147 HE2 -0.29 -0.00 -0.05 -0.04 7.38 7.00 3il5A1 PHE 147 HZ -0.17 0.03 -0.05 -0.04 7.32 7.10 3il5A1 SER 148 H 0.24 0.04 -0.36 -0.55 8.46 7.83 3il5A1 SER 148 HA 0.50 0.11 0.31 -0.75 4.49 4.66 3il5A1 SER 148 HB2 0.45 0.10 0.06 -0.04 3.95 4.52 3il5A1 SER 148 HB3 0.41 0.04 0.04 -0.04 3.93 4.37 3il5A1 LYS 149 H 0.05 0.26 -0.42 -0.55 8.42 7.76 3il5A1 LYS 149 HA 0.12 0.15 0.52 -0.75 4.32 4.35 3il5A1 LYS 149 HB2 -0.01 0.03 0.14 -0.04 1.87 1.99 3il5A1 LYS 149 HB3 0.02 -0.05 0.05 -0.04 1.79 1.77 3il5A1 LYS 149 HG2 -0.07 0.18 0.07 -0.04 1.46 1.61 3il5A1 LYS 149 HG3 -0.10 0.01 -0.20 -0.04 1.46 1.13 3il5A1 LYS 149 HD2 -0.05 0.03 0.01 -0.04 1.69 1.63 3il5A1 LYS 149 HD3 -0.03 -0.09 0.04 -0.04 1.68 1.56 3il5A1 LYS 149 HE2 -0.07 -0.06 0.01 -0.04 2.99 2.83 3il5A1 LYS 149 HE3 -0.09 0.03 -0.05 -0.04 2.99 2.84 3il5A1 MET 150 H -0.07 0.43 -0.47 -0.55 8.47 7.81 3il5A1 MET 150 HA -0.14 0.17 0.65 -0.75 4.52 4.45 3il5A1 MET 150 HB2 -1.02 0.11 0.10 -0.04 2.15 1.29 3il5A1 MET 150 HB3 -0.53 -0.04 0.17 -0.04 2.03 1.59 3il5A1 MET 150 HG2 -0.28 -0.10 -0.29 -0.04 2.63 1.92 3il5A1 MET 150 HG3 -0.64 -0.08 -0.05 -0.04 2.56 1.74 3il5A1 MET 150 HE3 -0.22 -0.01 -0.04 -0.04 2.10 1.79 3il5A1 LEU 151 H 0.01 0.34 -0.15 -0.55 8.37 8.02 3il5A1 LEU 151 HA -0.12 0.10 0.96 -0.75 4.35 4.53 3il5A1 LEU 151 HB2 -0.74 0.09 -0.00 -0.04 1.64 0.94 3il5A1 LEU 151 HB3 -0.48 -0.04 -0.07 -0.04 1.64 1.00 3il5A1 LEU 151 HG -0.03 0.09 -0.22 -0.04 1.64 1.43 3il5A1 LEU 151 HD13 -0.08 -0.01 -0.11 -0.04 0.93 0.69 3il5A1 LEU 151 HD23 -0.07 0.01 -0.14 -0.04 0.89 0.65 3il5A1 ASP 152 H -0.10 0.18 0.14 -0.55 8.40 8.07 3il5A1 ASP 152 HA 0.04 0.18 0.77 -0.75 4.63 4.86 3il5A1 ASP 152 HB2 0.01 0.07 0.15 -0.04 2.71 2.89 3il5A1 ASP 152 HB3 -0.02 0.00 0.29 -0.04 2.70 2.93 3il5A1 TRP 153 H 0.29 0.33 0.10 -0.55 7.97 8.14 3il5A1 TRP 153 HA 0.06 0.04 0.12 -0.75 4.62 4.09 3il5A1 TRP 153 HB2 0.03 0.02 0.08 -0.04 3.23 3.33 3il5A1 TRP 153 HB3 0.04 0.04 0.11 -0.04 3.23 3.38 3il5A1 TRP 153 HD1 0.03 0.08 0.11 -0.04 7.22 7.40 3il5A1 TRP 153 HE1 0.05 0.46 0.21 -0.04 10.20 10.87 3il5A1 TRP 153 HE3 0.07 -0.02 -0.06 -0.04 7.59 7.54 3il5A1 TRP 153 HZ2 0.11 -0.14 0.02 -0.04 7.44 7.39 3il5A1 TRP 153 HZ3 0.09 -0.01 -0.12 -0.04 7.13 7.05 3il5A1 TRP 153 HH2 0.11 0.11 -0.02 -0.04 7.19 7.35 3il5A1 THR 154 H 0.09 -0.02 -0.81 -0.55 8.28 6.99 3il5A1 THR 154 HA 0.09 0.26 0.80 -0.75 4.39 4.79 3il5A1 THR 154 HB 0.03 0.06 0.09 -0.04 4.32 4.47 3il5A1 THR 154 HG23 0.07 -0.00 -0.05 -0.04 1.22 1.20 3il5A1 ASP 155 H 0.00 0.61 0.10 -0.55 8.40 8.57 3il5A1 ASP 155 HA -0.01 0.17 0.66 -0.75 4.63 4.71 3il5A1 ASP 155 HB2 0.00 0.06 0.13 -0.04 2.71 2.87 3il5A1 ASP 155 HB3 -0.02 0.13 0.34 -0.04 2.70 3.10 3il5A1 ARG 156 H -0.05 0.38 0.19 -0.55 8.46 8.44 3il5A1 ARG 156 HA 0.06 0.05 0.18 -0.75 4.34 3.87 3il5A1 ARG 156 HB2 -0.17 -0.03 0.04 -0.04 1.90 1.70 3il5A1 ARG 156 HB3 -0.17 0.18 0.06 -0.04 1.80 1.83 3il5A1 ARG 156 HG2 -0.25 -0.01 0.03 -0.04 1.67 1.41 3il5A1 ARG 156 HG3 -0.22 -0.01 -0.37 -0.04 1.67 1.02 3il5A1 ARG 156 HD2 -2.27 -0.07 -0.07 -0.04 3.22 0.77 3il5A1 ARG 156 HD3 -0.74 0.15 -0.02 -0.04 3.22 2.57 3il5A1 SER 157 H 0.06 -0.04 -0.78 -0.55 8.46 7.15 3il5A1 SER 157 HA 0.31 0.16 0.42 -0.75 4.49 4.63 3il5A1 SER 157 HB2 0.07 -0.03 0.05 -0.04 3.95 4.00 3il5A1 SER 157 HB3 0.11 0.03 0.04 -0.04 3.93 4.07 3il5A1 THR 158 H 0.04 0.17 0.03 -0.55 8.28 7.98 3il5A1 THR 158 HA 0.07 0.29 1.01 -0.75 4.39 5.00 3il5A1 THR 158 HB 0.25 -0.01 0.04 -0.04 4.32 4.56 3il5A1 THR 158 HG23 0.08 0.01 -0.06 -0.04 1.22 1.20 3il5A1 ALA 159 H -0.07 0.41 0.11 -0.55 8.40 8.31 3il5A1 ALA 159 HA -0.35 0.02 0.20 -0.75 4.34 3.45 3il5A1 ALA 159 HB3 -0.76 0.03 -0.10 -0.04 1.41 0.54 3il5A1 VAL 160 H 0.03 0.15 -0.52 -0.55 8.24 7.35 3il5A1 VAL 160 HA 0.15 0.11 0.35 -0.75 4.13 3.98 3il5A1 VAL 160 HB 0.14 -0.02 0.03 -0.04 2.12 2.24 3il5A1 VAL 160 HG13 0.22 -0.04 -0.08 -0.04 0.97 1.04 3il5A1 VAL 160 HG23 0.14 0.00 -0.21 -0.04 0.95 0.83 3il5A1 LEU 161 H -0.07 0.31 -0.55 -0.55 8.37 7.52 3il5A1 LEU 161 HA -0.19 0.10 0.45 -0.75 4.35 3.95 3il5A1 LEU 161 HB2 -0.60 0.27 0.18 -0.04 1.64 1.45 3il5A1 LEU 161 HB3 -0.98 -0.09 -0.01 -0.04 1.64 0.52 3il5A1 LEU 161 HG -0.14 0.01 -0.05 -0.04 1.64 1.42 3il5A1 LEU 161 HD13 -0.17 -0.03 0.09 -0.04 0.93 0.77 3il5A1 LEU 161 HD23 -0.20 0.01 0.05 -0.04 0.89 0.71 3il5A1 PHE 162 H 0.09 0.16 -0.06 -0.55 8.34 7.98 3il5A1 PHE 162 HA 0.01 0.16 0.68 -0.75 4.62 4.72 3il5A1 PHE 162 HB2 0.09 -0.03 -0.00 -0.04 3.15 3.16 3il5A1 PHE 162 HB3 0.06 0.01 0.05 -0.04 3.06 3.15 3il5A1 PHE 162 HD2 -0.14 0.08 -0.00 -0.04 7.28 7.18 3il5A1 PHE 162 HE2 -0.15 -0.06 -0.02 -0.04 7.38 7.12 3il5A1 PHE 162 HZ -0.09 -0.03 -0.03 -0.04 7.32 7.13 3il5A1 GLY 163 H 0.19 0.34 0.03 -0.55 8.43 8.44 3il5A1 GLY 163 HA2 0.24 0.17 0.62 -0.51 4.01 4.54 3il5A1 GLY 163 HA3 0.17 0.24 0.43 -0.51 4.01 4.33 3il5A1 ASP 164 H 0.15 0.82 0.34 -0.55 8.40 9.17 3il5A1 ASP 164 HA 0.15 0.11 0.99 -0.75 4.63 5.13 3il5A1 ASP 164 HB2 0.10 0.03 0.03 -0.04 2.71 2.83 3il5A1 ASP 164 HB3 0.11 -0.04 0.25 -0.04 2.70 2.98 3il5A1 GLY 165 H 0.10 0.31 0.40 -0.55 8.43 8.69 3il5A1 GLY 165 HA2 0.07 0.01 0.50 -0.51 4.01 4.08 3il5A1 GLY 165 HA3 0.04 0.26 1.03 -0.51 4.01 4.83 3il5A1 ALA 166 H 0.06 0.80 0.47 -0.55 8.40 9.19 3il5A1 ALA 166 HA 0.01 0.22 0.90 -0.75 4.34 4.72 3il5A1 ALA 166 HB3 0.07 -0.02 -0.15 -0.04 1.41 1.27 3il5A1 ALA 167 H -0.02 0.47 0.30 -0.55 8.40 8.61 3il5A1 ALA 167 HA -0.02 0.08 0.66 -0.75 4.34 4.31 3il5A1 ALA 167 HB3 -0.13 0.07 -0.07 -0.04 1.41 1.24 3il5A1 GLY 168 H -0.02 0.62 0.37 -0.55 8.43 8.85 3il5A1 GLY 168 HA2 0.03 0.07 0.79 -0.51 4.01 4.39 3il5A1 GLY 168 HA3 0.08 -0.04 0.38 -0.51 4.01 3.92 3il5A1 VAL 169 H 0.17 0.47 0.32 -0.55 8.24 8.65 3il5A1 VAL 169 HA 0.06 0.28 1.16 -0.75 4.13 4.87 3il5A1 VAL 169 HB 0.10 0.12 0.13 -0.04 2.12 2.43 3il5A1 VAL 169 HG13 0.21 -0.03 -0.17 -0.04 0.97 0.93 3il5A1 VAL 169 HG23 0.18 -0.01 -0.07 -0.04 0.95 1.01 3il5A1 LEU 170 H 0.02 0.50 0.31 -0.55 8.37 8.65 3il5A1 LEU 170 HA -0.05 0.23 0.98 -0.75 4.35 4.75 3il5A1 LEU 170 HB2 -0.02 -0.02 0.06 -0.04 1.64 1.62 3il5A1 LEU 170 HB3 -0.01 -0.09 0.09 -0.04 1.64 1.59 3il5A1 LEU 170 HG -0.06 -0.04 -0.09 -0.04 1.64 1.42 3il5A1 LEU 170 HD13 -0.03 0.02 -0.11 -0.04 0.93 0.77 3il5A1 LEU 170 HD23 -0.08 0.03 -0.09 -0.04 0.89 0.72 3il5A1 ILE 171 H -0.09 0.71 0.35 -0.55 8.25 8.67 3il5A1 ILE 171 HA 0.03 0.28 1.26 -0.75 4.18 4.99 3il5A1 ILE 171 HB 0.08 0.03 -0.02 -0.04 1.89 1.94 3il5A1 ILE 171 HG12 -0.02 -0.08 -0.05 -0.04 1.49 1.30 3il5A1 ILE 171 HG13 0.01 0.06 -0.29 -0.04 1.21 0.95 3il5A1 ILE 171 HG23 0.06 -0.01 -0.25 -0.04 0.93 0.69 3il5A1 ILE 171 HD13 0.16 -0.00 -0.24 -0.04 0.88 0.75 3il5A1 GLU 172 H 0.01 0.51 0.36 -0.55 8.60 8.94 3il5A1 GLU 172 HA 0.00 0.43 1.10 -0.75 4.29 5.07 3il5A1 GLU 172 HB2 -0.01 -0.01 0.00 -0.04 2.09 2.03 3il5A1 GLU 172 HB3 -0.00 0.07 0.09 -0.04 1.99 2.11 3il5A1 GLU 172 HG2 -0.03 0.04 -0.15 -0.04 2.34 2.16 3il5A1 GLU 172 HG3 -0.02 -0.15 -0.33 -0.04 2.34 1.80 3il5A1 ALA 173 H 0.02 0.15 0.22 -0.55 8.40 8.25 3il5A1 ALA 173 HA 0.05 0.10 0.35 -0.75 4.34 4.09 3il5A1 ALA 173 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 3il5A1 ALA 174 H 0.10 0.38 0.19 -0.55 8.40 8.53 3il5A1 ALA 174 HA 0.07 0.13 0.82 -0.75 4.34 4.61 3il5A1 ALA 174 HB3 0.08 0.00 -0.10 -0.04 1.41 1.35 3il5A1 GLU 175 H 0.12 0.12 0.14 -0.55 8.60 8.44 3il5A1 GLU 175 HA 0.13 0.12 0.52 -0.75 4.29 4.31 3il5A1 GLU 175 HB2 0.10 0.01 0.03 -0.04 2.09 2.19 3il5A1 GLU 175 HB3 0.08 0.03 0.09 -0.04 1.99 2.16 3il5A1 GLU 175 HG2 0.08 -0.08 0.17 -0.04 2.34 2.47 3il5A1 GLU 175 HG3 0.06 0.01 0.07 -0.04 2.34 2.44 3il5A1 THR 176 H 0.20 0.03 -0.00 -0.55 8.28 7.96 3il5A1 THR 176 HA 0.07 0.22 0.77 -0.75 4.39 4.70 3il5A1 THR 176 HB -0.03 0.09 -0.00 -0.04 4.32 4.34 3il5A1 THR 176 HG23 0.05 -0.02 -0.05 -0.04 1.22 1.16 3il5A1 PRO 177 HA -0.23 -0.03 0.33 -0.51 4.44 4.01 3il5A1 PRO 177 HB2 -0.29 0.08 -0.06 -0.04 2.28 1.97 3il5A1 PRO 177 HB3 -1.21 0.03 0.10 -0.04 2.02 0.90 3il5A1 PRO 177 HG2 -0.23 0.02 0.08 -0.04 2.03 1.86 3il5A1 PRO 177 HG3 -0.37 0.04 0.09 -0.04 2.03 1.75 3il5A1 PRO 177 HD2 -0.16 0.05 0.20 -0.04 3.68 3.72 3il5A1 PRO 177 HD3 -0.40 0.20 0.25 -0.04 3.65 3.66 3il5A1 HIS 178 H 0.29 0.07 0.24 -0.55 8.41 8.47 3il5A1 HIS 178 HA -0.03 0.20 0.97 -0.75 4.63 5.02 3il5A1 HIS 178 HB2 0.20 0.27 0.32 -0.04 3.26 4.01 3il5A1 HIS 178 HB3 -0.07 -0.08 0.15 -0.04 3.20 3.16 3il5A1 HIS 178 HD2 -0.01 0.05 0.19 -0.04 6.97 7.15 3il5A1 HIS 178 HE1 0.04 -0.10 -0.04 -0.04 7.75 7.61 3il5A1 PHE 179 H 0.52 0.10 0.19 -0.55 8.34 8.60 3il5A1 PHE 179 HA 0.04 0.03 0.80 -0.75 4.62 4.74 3il5A1 PHE 179 HB2 0.06 0.01 0.18 -0.04 3.15 3.36 3il5A1 PHE 179 HB3 0.03 0.02 -0.04 -0.04 3.06 3.03 3il5A1 PHE 179 HD2 0.06 0.10 -0.04 -0.04 7.28 7.35 3il5A1 PHE 179 HE2 0.01 -0.07 -0.34 -0.04 7.38 6.93 3il5A1 PHE 179 HZ 0.01 -0.04 -0.20 -0.04 7.32 7.05 3il5A1 LEU 180 H 0.02 0.59 0.51 -0.55 8.37 8.94 3il5A1 LEU 180 HA 0.01 0.08 0.47 -0.75 4.35 4.17 3il5A1 LEU 180 HB2 -0.01 0.16 0.16 -0.04 1.64 1.91 3il5A1 LEU 180 HB3 -0.00 -0.02 -0.02 -0.04 1.64 1.55 3il5A1 LEU 180 HG -0.03 -0.02 -0.05 -0.04 1.64 1.50 3il5A1 LEU 180 HD13 -0.06 0.05 -0.26 -0.04 0.93 0.62 3il5A1 LEU 180 HD23 -0.04 -0.01 -0.11 -0.04 0.89 0.69 3il5A1 ASN 181 H 0.04 0.43 0.37 -0.55 8.53 8.83 3il5A1 ASN 181 HA 0.04 0.15 0.81 -0.75 4.76 5.00 3il5A1 ASN 181 HB2 0.02 0.02 -0.26 -0.04 2.88 2.62 3il5A1 ASN 181 HB3 0.02 -0.03 -0.01 -0.04 2.79 2.73 3il5A1 ASN 181 HD21 0.01 -0.00 0.05 -0.04 7.03 7.05 3il5A1 ASN 181 HD22 0.01 0.06 0.04 -0.04 7.74 7.81 3il5A1 GLU 182 H 0.03 0.33 0.24 -0.55 8.60 8.65 3il5A1 GLU 182 HA 0.05 0.24 0.88 -0.75 4.29 4.71 3il5A1 GLU 182 HB2 0.04 0.00 0.10 -0.04 2.09 2.19 3il5A1 GLU 182 HB3 0.07 -0.02 -0.20 -0.04 1.99 1.80 3il5A1 GLU 182 HG2 0.01 0.01 0.05 -0.04 2.34 2.38 3il5A1 GLU 182 HG3 -0.02 -0.05 -0.25 -0.04 2.34 1.98 3il5A1 LYS 183 H 0.04 0.47 0.25 -0.55 8.42 8.62 3il5A1 LYS 183 HA -0.02 0.13 0.63 -0.75 4.32 4.31 3il5A1 LYS 183 HB2 0.03 0.10 -0.12 -0.04 1.87 1.83 3il5A1 LYS 183 HB3 0.04 -0.05 0.14 -0.04 1.79 1.88 3il5A1 LYS 183 HG2 -0.03 -0.04 -0.18 -0.04 1.46 1.16 3il5A1 LYS 183 HG3 -0.01 0.04 0.07 -0.04 1.46 1.53 3il5A1 LYS 183 HD2 0.04 0.08 -0.02 -0.04 1.69 1.74 3il5A1 LYS 183 HD3 0.07 -0.03 -0.03 -0.04 1.68 1.65 3il5A1 LYS 183 HE2 0.02 -0.04 -0.05 -0.04 2.99 2.88 3il5A1 LYS 183 HE3 0.03 0.02 -0.01 -0.04 2.99 2.99 3il5A1 LEU 184 H -0.09 0.24 0.12 -0.55 8.37 8.09 3il5A1 LEU 184 HA -0.07 0.09 1.02 -0.75 4.35 4.64 3il5A1 LEU 184 HB2 -0.26 0.02 0.08 -0.04 1.64 1.44 3il5A1 LEU 184 HB3 -0.45 0.01 0.05 -0.04 1.64 1.21 3il5A1 LEU 184 HG -0.12 -0.01 -0.08 -0.04 1.64 1.40 3il5A1 LEU 184 HD13 -0.34 0.00 -0.05 -0.04 0.93 0.51 3il5A1 LEU 184 HD23 -0.04 -0.01 -0.24 -0.04 0.89 0.56 3il5A1 GLN 185 H -0.30 0.82 0.46 -0.55 8.47 8.90 3il5A1 GLN 185 HA -0.36 0.19 0.95 -0.75 4.36 4.38 3il5A1 GLN 185 HB2 -2.21 -0.06 -0.10 -0.04 2.15 -0.26 3il5A1 GLN 185 HB3 -1.03 -0.02 0.03 -0.04 2.02 0.96 3il5A1 GLN 185 HG2 -0.23 0.10 -0.20 -0.04 2.40 2.04 3il5A1 GLN 185 HG3 -0.31 -0.03 -0.55 -0.04 2.39 1.45 3il5A1 GLN 185 HE21 0.40 0.01 -0.08 -0.04 6.97 7.26 3il5A1 GLN 185 HE22 0.02 -0.01 -0.05 -0.04 7.69 7.61 3il5A1 ALA 186 H -0.40 0.32 0.23 -0.55 8.40 8.00 3il5A1 ALA 186 HA -0.12 0.15 0.76 -0.75 4.34 4.37 3il5A1 ALA 186 HB3 0.02 0.01 -0.03 -0.04 1.41 1.38 3il5A1 ASP 187 H 0.24 0.67 0.06 -0.55 8.40 8.83 3il5A1 ASP 187 HA 0.16 0.17 0.66 -0.75 4.63 4.87 3il5A1 ASP 187 HB2 0.54 0.14 -0.10 -0.04 2.71 3.25 3il5A1 ASP 187 HB3 0.32 -0.05 0.12 -0.04 2.70 3.05 3il5A1 GLY 188 H 0.12 0.27 0.02 -0.55 8.43 8.29 3il5A1 GLY 188 HA2 0.21 0.29 0.58 -0.51 4.01 4.59 3il5A1 GLY 188 HA3 0.17 0.11 0.39 -0.51 4.01 4.17 3il5A1 GLN 189 H 0.11 0.08 -0.62 -0.55 8.47 7.49 3il5A1 GLN 189 HA 0.07 0.17 0.59 -0.75 4.36 4.44 3il5A1 GLN 189 HB2 0.05 0.01 0.01 -0.04 2.15 2.18 3il5A1 GLN 189 HB3 0.02 0.05 0.15 -0.04 2.02 2.20 3il5A1 GLN 189 HG2 0.08 0.02 -0.05 -0.04 2.40 2.40 3il5A1 GLN 189 HG3 0.08 -0.04 0.00 -0.04 2.39 2.39 3il5A1 GLN 189 HE21 0.03 0.03 0.02 -0.04 6.97 7.01 3il5A1 GLN 189 HE22 0.03 -0.01 0.05 -0.04 7.69 7.72 3il5A1 ARG 190 H 0.08 0.21 -0.39 -0.55 8.46 7.80 3il5A1 ARG 190 HA -0.11 0.23 0.85 -0.75 4.34 4.55 3il5A1 ARG 190 HB2 -0.06 0.07 0.07 -0.04 1.90 1.94 3il5A1 ARG 190 HB3 -0.09 -0.07 0.16 -0.04 1.80 1.76 3il5A1 ARG 190 HG2 -0.05 0.11 -0.08 -0.04 1.67 1.60 3il5A1 ARG 190 HG3 -0.02 -0.05 -0.29 -0.04 1.67 1.28 3il5A1 ARG 190 HD2 -0.12 -0.05 -0.01 -0.04 3.22 3.00 3il5A1 ARG 190 HD3 -0.04 0.04 -0.03 -0.04 3.22 3.15 3il5A1 TRP 191 H 0.12 0.40 -0.11 -0.55 7.97 7.83 3il5A1 TRP 191 HA 0.00 -0.04 -0.00 -0.75 4.62 3.83 3il5A1 TRP 191 HB2 0.03 -0.03 0.14 -0.04 3.23 3.32 3il5A1 TRP 191 HB3 0.02 0.17 0.28 -0.04 3.23 3.67 3il5A1 TRP 191 HD1 0.02 0.30 0.18 -0.04 7.22 7.68 3il5A1 TRP 191 HE1 0.03 0.01 0.01 -0.04 10.20 10.21 3il5A1 TRP 191 HE3 0.03 -0.06 -0.55 -0.04 7.59 6.97 3il5A1 TRP 191 HZ2 0.03 0.02 -0.03 -0.04 7.44 7.42 3il5A1 TRP 191 HZ3 0.02 -0.01 -0.09 -0.04 7.13 7.01 3il5A1 TRP 191 HH2 0.02 0.01 -0.04 -0.04 7.19 7.14 3il5A1 ALA 192 H -0.49 0.09 -0.64 -0.55 8.40 6.80 3il5A1 ALA 192 HA -0.29 0.09 0.29 -0.75 4.34 3.67 3il5A1 ALA 192 HB3 -0.51 0.02 -0.01 -0.04 1.41 0.87 3il5A1 ALA 193 H -0.02 0.57 -0.38 -0.55 8.40 8.03 3il5A1 ALA 193 HA -0.01 -0.01 0.21 -0.75 4.34 3.78 3il5A1 ALA 193 HB3 -0.02 -0.02 0.06 -0.04 1.41 1.40 3il5A1 LEU 194 H 0.14 0.35 -0.49 -0.55 8.37 7.83 3il5A1 LEU 194 HA 0.11 0.27 1.01 -0.75 4.35 4.98 3il5A1 LEU 194 HB2 0.09 0.03 -0.41 -0.04 1.64 1.30 3il5A1 LEU 194 HB3 0.10 -0.12 0.08 -0.04 1.64 1.66 3il5A1 LEU 194 HG 0.10 -0.09 -0.05 -0.04 1.64 1.55 3il5A1 LEU 194 HD13 0.12 0.04 0.02 -0.04 0.93 1.07 3il5A1 LEU 194 HD23 0.12 -0.02 -0.16 -0.04 0.89 0.79 3il5A1 THR 195 H 0.13 0.60 0.35 -0.55 8.28 8.82 3il5A1 THR 195 HA 0.15 0.16 1.07 -0.75 4.39 5.02 3il5A1 THR 195 HB 0.19 0.01 -0.01 -0.04 4.32 4.47 3il5A1 THR 195 HG23 0.38 0.01 -0.19 -0.04 1.22 1.39 3il5A1 SER 196 H 0.09 0.30 0.23 -0.55 8.46 8.53 3il5A1 SER 196 HA 0.05 0.20 0.35 -0.75 4.49 4.34 3il5A1 SER 196 HB2 -0.09 0.13 0.18 -0.04 3.95 4.13 3il5A1 SER 196 HB3 0.16 -0.05 -0.11 -0.04 3.93 3.90 3il5A1 GLY 197 H 0.01 0.60 0.28 -0.55 8.43 8.77 3il5A1 GLY 197 HA2 -0.04 0.02 0.37 -0.51 4.01 3.86 3il5A1 GLY 197 HA3 -0.03 0.07 0.36 -0.51 4.01 3.90 3il5A1 TYR 198 H 0.15 0.04 -0.04 -0.55 8.29 7.88 3il5A1 TYR 198 HA -0.03 0.03 0.29 -0.75 4.56 4.10 3il5A1 TYR 198 HB2 0.02 -0.02 -0.01 -0.04 3.06 3.01 3il5A1 TYR 198 HB3 0.01 0.07 -0.12 -0.04 2.98 2.90 3il5A1 TYR 198 HD2 -0.00 -0.02 -0.20 -0.04 7.15 6.89 3il5A1 TYR 198 HE2 0.00 -0.04 -0.16 -0.04 6.85 6.61 3il5A1 THR 199 H -0.93 0.18 0.10 -0.55 8.28 7.07 3il5A1 THR 199 HA -0.12 0.12 0.74 -0.75 4.39 4.38 3il5A1 THR 199 HB -0.11 0.06 0.03 -0.04 4.32 4.25 3il5A1 THR 199 HG23 -0.19 0.06 -0.02 -0.04 1.22 1.02 3il5A1 ILE 200 H -0.04 0.00 0.04 -0.55 8.25 7.70 3il5A1 ILE 200 HA -0.05 0.04 0.31 -0.75 4.18 3.72 3il5A1 ILE 200 HB 0.07 0.05 -0.21 -0.04 1.89 1.76 3il5A1 ILE 200 HG12 0.06 0.00 0.12 -0.04 1.49 1.62 3il5A1 ILE 200 HG13 0.03 -0.00 0.03 -0.04 1.21 1.23 3il5A1 ILE 200 HG23 0.32 0.02 -0.18 -0.04 0.93 1.05 3il5A1 ILE 200 HD13 0.10 0.00 -0.05 -0.04 0.88 0.89 3il5A1 ASN 201 H -0.22 0.14 0.14 -0.55 8.53 8.04 3il5A1 ASN 201 HA -0.16 0.11 0.70 -0.75 4.76 4.66 3il5A1 ASN 201 HB2 -0.45 0.06 0.14 -0.04 2.88 2.59 3il5A1 ASN 201 HB3 -1.17 -0.01 0.23 -0.04 2.79 1.80 3il5A1 ASN 201 HD21 -0.09 0.00 -0.00 -0.04 7.03 6.90 3il5A1 ASN 201 HD22 -0.35 0.03 0.03 -0.04 7.74 7.41 3il5A1 GLU 202 H -0.02 0.26 0.08 -0.55 8.60 8.37 3il5A1 GLU 202 HA 0.10 0.28 0.88 -0.75 4.29 4.79 3il5A1 GLU 202 HB2 0.03 -0.01 0.17 -0.04 2.09 2.24 3il5A1 GLU 202 HB3 0.06 0.04 0.11 -0.04 1.99 2.15 3il5A1 GLU 202 HG2 0.03 -0.08 -0.42 -0.04 2.34 1.84 3il5A1 GLU 202 HG3 0.01 0.06 -0.01 -0.04 2.34 2.36 3il5A1 SER 203 H 0.06 0.02 -0.29 -0.55 8.46 7.70 3il5A1 SER 203 HA 0.09 0.18 0.63 -0.75 4.49 4.63 3il5A1 SER 203 HB2 0.20 0.08 0.13 -0.04 3.95 4.32 3il5A1 SER 203 HB3 0.07 0.00 0.09 -0.04 3.93 4.06 3il5A1 PRO 204 HA -0.04 0.16 0.39 -0.51 4.44 4.44 3il5A1 PRO 204 HB2 -0.38 0.04 0.03 -0.04 2.28 1.93 3il5A1 PRO 204 HB3 -0.11 0.04 0.13 -0.04 2.02 2.04 3il5A1 PRO 204 HG2 -0.30 0.02 0.02 -0.04 2.03 1.73 3il5A1 PRO 204 HG3 -0.03 0.05 0.08 -0.04 2.03 2.09 3il5A1 PRO 204 HD2 0.25 0.03 0.23 -0.04 3.68 4.14 3il5A1 PRO 204 HD3 0.07 0.18 0.23 -0.04 3.65 4.10 3il5A1 PHE 205 H 0.35 -0.06 -0.58 -0.55 8.34 7.49 3il5A1 PHE 205 HA 0.03 0.22 0.69 -0.75 4.62 4.81 3il5A1 PHE 205 HB2 0.05 -0.05 -0.05 -0.04 3.15 3.07 3il5A1 PHE 205 HB3 0.04 0.01 0.06 -0.04 3.06 3.13 3il5A1 PHE 205 HD2 0.02 -0.03 -0.01 -0.04 7.28 7.22 3il5A1 PHE 205 HE2 0.01 0.01 -0.02 -0.04 7.38 7.34 3il5A1 PHE 205 HZ 0.01 0.01 -0.02 -0.04 7.32 7.28 3il5A1 TYR 206 H 0.25 0.38 -0.23 -0.55 8.29 8.14 3il5A1 TYR 206 HA 0.05 0.03 0.55 -0.75 4.56 4.44 3il5A1 TYR 206 HB2 0.05 -0.16 0.05 -0.04 3.06 2.96 3il5A1 TYR 206 HB3 0.03 0.20 0.13 -0.04 2.98 3.29 3il5A1 TYR 206 HD2 0.02 0.14 0.03 -0.04 7.15 7.29 3il5A1 TYR 206 HE2 0.02 -0.00 -0.06 -0.04 6.85 6.77 3il5A1 GLN 207 H -0.46 0.10 0.18 -0.55 8.47 7.74 3il5A1 GLN 207 HA -0.21 0.26 0.83 -0.75 4.36 4.49 3il5A1 GLN 207 HB2 -0.15 -0.02 0.17 -0.04 2.15 2.12 3il5A1 GLN 207 HB3 -0.10 0.07 -0.05 -0.04 2.02 1.90 3il5A1 GLN 207 HG2 -0.20 -0.05 0.09 -0.04 2.40 2.20 3il5A1 GLN 207 HG3 -0.19 -0.03 -0.05 -0.04 2.39 2.07 3il5A1 GLN 207 HE21 -0.02 -0.01 0.01 -0.04 6.97 6.91 3il5A1 GLN 207 HE22 -0.05 -0.04 -0.00 -0.04 7.69 7.56 3il5A1 GLY 208 H -1.72 -0.01 -0.10 -0.55 8.43 6.06 3il5A1 GLY 208 HA2 -0.58 0.15 0.72 -0.51 4.01 3.80 3il5A1 GLY 208 HA3 -0.70 -0.03 0.30 -0.51 4.01 3.07 3il5A1 HIS 209 H -0.04 0.15 0.03 -0.55 8.41 8.01 3il5A1 HIS 209 HA 0.08 0.22 0.87 -0.75 4.63 5.04 3il5A1 HIS 209 HB2 0.02 -0.03 0.18 -0.04 3.26 3.39 3il5A1 HIS 209 HB3 0.03 0.01 0.01 -0.04 3.20 3.21 3il5A1 HIS 209 HD2 0.00 0.03 -0.14 -0.04 6.97 6.82 3il5A1 HIS 209 HE1 -0.03 -0.02 0.00 -0.04 7.75 7.66 3il5A1 LYS 210 H 0.20 0.26 -0.01 -0.55 8.42 8.32 3il5A1 LYS 210 HA 0.09 0.18 1.09 -0.75 4.32 4.93 3il5A1 LYS 210 HB2 0.25 -0.05 -0.01 -0.04 1.87 2.01 3il5A1 LYS 210 HB3 0.08 0.12 -0.09 -0.04 1.79 1.86 3il5A1 LYS 210 HG2 0.14 0.13 -0.30 -0.04 1.46 1.38 3il5A1 LYS 210 HG3 0.27 -0.07 -0.17 -0.04 1.46 1.46 3il5A1 LYS 210 HD2 0.13 -0.00 -0.03 -0.04 1.69 1.74 3il5A1 LYS 210 HD3 0.28 -0.03 -0.05 -0.04 1.68 1.84 3il5A1 LYS 210 HE2 -0.34 0.12 -0.01 -0.04 2.99 2.72 3il5A1 LYS 210 HE3 -0.05 0.00 0.06 -0.04 2.99 2.96 3il5A1 GLN 211 H 0.02 0.16 0.14 -0.55 8.47 8.24 3il5A1 GLN 211 HA 0.05 0.14 0.72 -0.75 4.36 4.51 3il5A1 GLN 211 HB2 -0.01 0.01 0.06 -0.04 2.15 2.17 3il5A1 GLN 211 HB3 0.01 -0.06 0.05 -0.04 2.02 1.99 3il5A1 GLN 211 HG2 0.03 0.02 0.00 -0.04 2.40 2.41 3il5A1 GLN 211 HG3 0.02 0.02 0.01 -0.04 2.39 2.39 3il5A1 GLN 211 HE21 0.03 0.03 -0.03 -0.04 6.97 6.96 3il5A1 GLN 211 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.65 3il5A1 ALA 212 H 0.04 0.10 -0.01 -0.55 8.40 7.98 3il5A1 ALA 212 HA -0.02 0.19 0.72 -0.75 4.34 4.48 3il5A1 ALA 212 HB3 0.36 0.03 -0.34 -0.04 1.41 1.42 3il5A1 SER 213 H 0.03 0.09 0.06 -0.55 8.46 8.09 3il5A1 SER 213 HA 0.04 0.06 0.63 -0.75 4.49 4.47 3il5A1 SER 213 HB2 0.02 -0.10 0.11 -0.04 3.95 3.95 3il5A1 SER 213 HB3 0.02 0.02 0.14 -0.04 3.93 4.08 3il5A1 LYS 214 H 0.03 0.15 0.21 -0.55 8.42 8.26 3il5A1 LYS 214 HA 0.06 0.04 0.65 -0.75 4.32 4.31 3il5A1 LYS 214 HB2 -0.03 -0.05 0.15 -0.04 1.87 1.90 3il5A1 LYS 214 HB3 0.01 0.14 0.14 -0.04 1.79 2.03 3il5A1 LYS 214 HG2 -0.00 -0.09 0.10 -0.04 1.46 1.43 3il5A1 LYS 214 HG3 -0.05 -0.02 -0.21 -0.04 1.46 1.14 3il5A1 LYS 214 HD2 -0.05 -0.01 0.02 -0.04 1.69 1.61 3il5A1 LYS 214 HD3 -0.02 0.01 0.05 -0.04 1.68 1.69 3il5A1 LYS 214 HE2 -0.00 -0.08 0.05 -0.04 2.99 2.91 3il5A1 LYS 214 HE3 -0.03 0.34 0.14 -0.04 2.99 3.39 3il5A1 THR 215 H 0.01 -0.09 -0.19 -0.55 8.28 7.47 3il5A1 THR 215 HA -0.05 0.23 0.30 -0.75 4.39 4.12 3il5A1 THR 215 HB -0.01 -0.02 0.00 -0.04 4.32 4.25 3il5A1 THR 215 HG23 -0.00 -0.02 -0.18 -0.04 1.22 0.98 3il5A1 LEU 216 H -0.03 0.46 0.39 -0.55 8.37 8.64 3il5A1 LEU 216 HA 0.07 0.30 0.62 -0.75 4.35 4.58 3il5A1 LEU 216 HB2 0.21 -0.03 0.16 -0.04 1.64 1.95 3il5A1 LEU 216 HB3 0.08 -0.08 0.17 -0.04 1.64 1.77 3il5A1 LEU 216 HG 0.12 0.13 -0.11 -0.04 1.64 1.75 3il5A1 LEU 216 HD13 0.02 -0.03 -0.08 -0.04 0.93 0.81 3il5A1 LEU 216 HD23 0.13 -0.03 -0.32 -0.04 0.89 0.63 3il5A1 GLN 217 H 0.09 0.62 0.41 -0.55 8.47 9.04 3il5A1 GLN 217 HA 0.06 0.10 0.76 -0.75 4.36 4.52 3il5A1 GLN 217 HB2 0.08 -0.04 0.17 -0.04 2.15 2.32 3il5A1 GLN 217 HB3 0.05 -0.02 0.05 -0.04 2.02 2.06 3il5A1 GLN 217 HG2 0.05 0.19 -0.27 -0.04 2.40 2.33 3il5A1 GLN 217 HG3 0.05 -0.02 -0.02 -0.04 2.39 2.36 3il5A1 GLN 217 HE21 0.02 -0.06 0.02 -0.04 6.97 6.90 3il5A1 GLN 217 HE22 0.03 0.14 -0.05 -0.04 7.69 7.77 3il5A1 MET 218 H 0.07 0.20 0.08 -0.55 8.47 8.28 3il5A1 MET 218 HA 0.09 0.28 1.13 -0.75 4.52 5.27 3il5A1 MET 218 HB2 0.15 0.00 -0.11 -0.04 2.15 2.15 3il5A1 MET 218 HB3 0.12 -0.02 0.08 -0.04 2.03 2.17 3il5A1 MET 218 HG2 0.09 -0.09 -0.26 -0.04 2.63 2.34 3il5A1 MET 218 HG3 0.12 0.05 -0.19 -0.04 2.56 2.50 3il5A1 MET 218 HE3 0.19 0.01 -0.01 -0.04 2.10 2.26 3il5A1 GLU 219 H 0.06 0.85 0.29 -0.55 8.60 9.25 3il5A1 GLU 219 HA 0.04 0.09 0.75 -0.75 4.29 4.41 3il5A1 GLU 219 HB2 0.03 0.05 0.31 -0.04 2.09 2.44 3il5A1 GLU 219 HB3 0.02 -0.13 0.12 -0.04 1.99 1.96 3il5A1 GLU 219 HG2 0.01 0.00 0.00 -0.04 2.34 2.31 3il5A1 GLU 219 HG3 0.01 0.10 -0.03 -0.04 2.34 2.39 3il5A1 GLY 220 H 0.04 0.29 0.18 -0.55 8.43 8.40 3il5A1 GLY 220 HA2 0.09 0.07 0.10 -0.51 4.01 3.76 3il5A1 GLY 220 HA3 0.04 0.12 0.34 -0.51 4.01 4.00 3il5A1 ARG 221 H 0.03 0.15 0.04 -0.55 8.46 8.12 3il5A1 ARG 221 HA 0.09 0.10 0.43 -0.75 4.34 4.21 3il5A1 ARG 221 HB2 -0.00 0.06 0.08 -0.04 1.90 2.00 3il5A1 ARG 221 HB3 -0.02 0.04 0.11 -0.04 1.80 1.88 3il5A1 ARG 221 HG2 0.01 -0.02 0.03 -0.04 1.67 1.64 3il5A1 ARG 221 HG3 0.03 0.04 -0.29 -0.04 1.67 1.41 3il5A1 ARG 221 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.17 3il5A1 ARG 221 HD3 -0.01 0.03 -0.01 -0.04 3.22 3.19 3il5A1 SER 222 H 0.05 0.11 -0.17 -0.55 8.46 7.90 3il5A1 SER 222 HA 0.05 0.10 0.50 -0.75 4.49 4.38 3il5A1 SER 222 HB2 0.03 0.13 0.11 -0.04 3.95 4.18 3il5A1 SER 222 HB3 0.01 0.02 0.04 -0.04 3.93 3.97 3il5A1 ILE 223 H 0.12 0.45 -0.18 -0.55 8.25 8.09 3il5A1 ILE 223 HA 0.27 0.07 0.52 -0.75 4.18 4.28 3il5A1 ILE 223 HB 0.28 -0.05 -0.03 -0.04 1.89 2.04 3il5A1 ILE 223 HG12 0.13 0.29 0.03 -0.04 1.49 1.89 3il5A1 ILE 223 HG13 0.19 0.08 -0.10 -0.04 1.21 1.34 3il5A1 ILE 223 HG23 0.08 0.00 -0.08 -0.04 0.93 0.90 3il5A1 ILE 223 HD13 0.15 -0.03 -0.13 -0.04 0.88 0.83 3il5A1 PHE 224 H 0.24 0.41 -0.07 -0.55 8.34 8.36 3il5A1 PHE 224 HA -0.01 0.03 0.56 -0.75 4.62 4.45 3il5A1 PHE 224 HB2 0.00 0.11 0.11 -0.04 3.15 3.34 3il5A1 PHE 224 HB3 -0.01 0.01 0.18 -0.04 3.06 3.20 3il5A1 PHE 224 HD2 -0.03 0.02 -0.13 -0.04 7.28 7.10 3il5A1 PHE 224 HE2 -0.06 -0.02 -0.10 -0.04 7.38 7.16 3il5A1 PHE 224 HZ -0.07 0.05 -0.17 -0.04 7.32 7.09 3il5A1 ASP 225 H 0.19 0.71 -0.02 -0.55 8.40 8.74 3il5A1 ASP 225 HA 0.02 0.04 0.39 -0.75 4.63 4.33 3il5A1 ASP 225 HB2 0.07 0.10 0.16 -0.04 2.71 3.01 3il5A1 ASP 225 HB3 0.03 -0.01 0.01 -0.04 2.70 2.69 3il5A1 PHE 226 H 0.13 0.46 -0.25 -0.55 8.34 8.13 3il5A1 PHE 226 HA -0.19 0.00 0.42 -0.75 4.62 4.10 3il5A1 PHE 226 HB2 -0.11 0.02 0.11 -0.04 3.15 3.12 3il5A1 PHE 226 HB3 -0.09 -0.01 0.24 -0.04 3.06 3.16 3il5A1 PHE 226 HD2 -0.24 0.03 -0.00 -0.04 7.28 7.02 3il5A1 PHE 226 HE2 -0.91 -0.02 -0.13 -0.04 7.38 6.28 3il5A1 PHE 226 HZ -0.02 0.04 -0.26 -0.04 7.32 7.04 3il5A1 ALA 227 H -0.34 0.57 -0.27 -0.55 8.40 7.82 3il5A1 ALA 227 HA -1.28 -0.07 0.31 -0.75 4.34 2.55 3il5A1 ALA 227 HB3 -0.68 0.02 0.09 -0.04 1.41 0.81 3il5A1 ILE 228 H -0.47 0.51 -0.13 -0.55 8.25 7.62 3il5A1 ILE 228 HA -0.37 -0.01 0.28 -0.75 4.18 3.33 3il5A1 ILE 228 HB -0.20 0.08 0.08 -0.04 1.89 1.80 3il5A1 ILE 228 HG12 -0.62 0.41 0.15 -0.04 1.49 1.39 3il5A1 ILE 228 HG13 -0.30 -0.06 -0.03 -0.04 1.21 0.78 3il5A1 ILE 228 HG23 -0.16 -0.01 -0.10 -0.04 0.93 0.61 3il5A1 ILE 228 HD13 -0.57 -0.04 0.04 -0.04 0.88 0.26 3il5A1 LYS 229 H -0.28 0.47 -0.29 -0.55 8.42 7.76 3il5A1 LYS 229 HA -0.14 0.10 0.49 -0.75 4.32 4.01 3il5A1 LYS 229 HB2 -0.11 0.07 0.10 -0.04 1.87 1.89 3il5A1 LYS 229 HB3 -0.15 -0.07 0.16 -0.04 1.79 1.69 3il5A1 LYS 229 HG2 -0.07 0.00 -0.06 -0.04 1.46 1.29 3il5A1 LYS 229 HG3 -0.05 -0.00 -0.01 -0.04 1.46 1.35 3il5A1 LYS 229 HD2 -0.03 -0.02 -0.08 -0.04 1.69 1.52 3il5A1 LYS 229 HD3 -0.02 0.01 -0.05 -0.04 1.68 1.58 3il5A1 LYS 229 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.90 3il5A1 LYS 229 HE3 -0.03 0.01 -0.04 -0.04 2.99 2.90 3il5A1 ASP 230 H -0.44 0.54 0.14 -0.55 8.40 8.09 3il5A1 ASP 230 HA -0.16 0.06 0.20 -0.75 4.63 3.97 3il5A1 ASP 230 HB2 -1.08 0.09 0.06 -0.04 2.71 1.74 3il5A1 ASP 230 HB3 -1.21 -0.03 -0.10 -0.04 2.70 1.31 3il5A1 VAL 231 H -0.71 0.39 -0.08 -0.55 8.24 7.29 3il5A1 VAL 231 HA -0.12 0.01 0.43 -0.75 4.13 3.69 3il5A1 VAL 231 HB -0.49 0.29 0.08 -0.04 2.12 1.95 3il5A1 VAL 231 HG13 -0.09 -0.02 -0.18 -0.04 0.97 0.63 3il5A1 VAL 231 HG23 -0.93 -0.04 0.02 -0.04 0.95 -0.03 3il5A1 SER 232 H -0.23 0.37 -0.29 -0.55 8.46 7.76 3il5A1 SER 232 HA -0.04 -0.02 0.31 -0.75 4.49 3.98 3il5A1 SER 232 HB2 -0.11 0.24 0.17 -0.04 3.95 4.22 3il5A1 SER 232 HB3 -0.06 -0.04 -0.04 -0.04 3.93 3.75 3il5A1 GLN 233 H -0.05 0.39 -0.29 -0.55 8.47 7.98 3il5A1 GLN 233 HA 0.03 0.06 0.34 -0.75 4.36 4.03 3il5A1 GLN 233 HB2 0.01 0.01 0.04 -0.04 2.15 2.18 3il5A1 GLN 233 HB3 0.06 0.07 0.04 -0.04 2.02 2.15 3il5A1 GLN 233 HG2 0.06 -0.00 0.02 -0.04 2.40 2.44 3il5A1 GLN 233 HG3 0.05 -0.03 -0.03 -0.04 2.39 2.35 3il5A1 GLN 233 HE21 0.16 -0.04 -0.07 -0.04 6.97 6.98 3il5A1 GLN 233 HE22 0.10 -0.02 -0.06 -0.04 7.69 7.67 3il5A1 ASN 234 H 0.10 0.34 -0.42 -0.55 8.53 8.00 3il5A1 ASN 234 HA 0.17 0.02 0.40 -0.75 4.76 4.60 3il5A1 ASN 234 HB2 0.55 0.02 0.07 -0.04 2.88 3.48 3il5A1 ASN 234 HB3 0.27 0.13 0.18 -0.04 2.79 3.33 3il5A1 ASN 234 HD21 0.07 0.25 0.01 -0.04 7.03 7.32 3il5A1 ASN 234 HD22 0.16 -0.01 -0.06 -0.04 7.74 7.79 3il5A1 ILE 235 H 0.08 0.62 -0.05 -0.55 8.25 8.35 3il5A1 ILE 235 HA 0.08 -0.02 0.30 -0.75 4.18 3.78 3il5A1 ILE 235 HB 0.07 0.13 0.06 -0.04 1.89 2.12 3il5A1 ILE 235 HG12 0.11 -0.06 -0.12 -0.04 1.49 1.38 3il5A1 ILE 235 HG13 0.10 0.12 -0.09 -0.04 1.21 1.30 3il5A1 ILE 235 HG23 0.06 -0.01 -0.21 -0.04 0.93 0.74 3il5A1 ILE 235 HD13 0.16 -0.02 -0.17 -0.04 0.88 0.81 3il5A1 LEU 236 H 0.05 0.44 -0.27 -0.55 8.37 8.04 3il5A1 LEU 236 HA 0.03 0.25 0.40 -0.75 4.35 4.28 3il5A1 LEU 236 HB2 0.03 0.03 0.09 -0.04 1.64 1.75 3il5A1 LEU 236 HB3 0.02 -0.04 0.03 -0.04 1.64 1.61 3il5A1 LEU 236 HG 0.03 -0.01 0.04 -0.04 1.64 1.66 3il5A1 LEU 236 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 3il5A1 LEU 236 HD23 0.02 0.07 0.10 -0.04 0.89 1.03 3il5A1 SER 237 H 0.05 0.32 -0.40 -0.55 8.46 7.88 3il5A1 SER 237 HA 0.03 0.04 0.46 -0.75 4.49 4.27 3il5A1 SER 237 HB2 0.04 -0.08 0.09 -0.04 3.95 3.96 3il5A1 SER 237 HB3 0.05 -0.01 0.09 -0.04 3.93 4.03 3il5A1 LEU 238 H 0.04 0.29 -0.53 -0.55 8.37 7.62 3il5A1 LEU 238 HA 0.02 0.15 0.88 -0.75 4.35 4.65 3il5A1 LEU 238 HB2 0.03 0.12 0.02 -0.04 1.64 1.76 3il5A1 LEU 238 HB3 0.02 -0.07 -0.10 -0.04 1.64 1.45 3il5A1 LEU 238 HG 0.05 0.13 -0.17 -0.04 1.64 1.61 3il5A1 LEU 238 HD13 0.05 -0.03 -0.30 -0.04 0.93 0.61 3il5A1 LEU 238 HD23 0.03 0.01 -0.39 -0.04 0.89 0.51 3il5A1 VAL 239 H 0.02 0.38 0.11 -0.55 8.24 8.20 3il5A1 VAL 239 HA -0.00 0.16 0.84 -0.75 4.13 4.38 3il5A1 VAL 239 HB -0.02 0.02 -0.14 -0.04 2.12 1.94 3il5A1 VAL 239 HG13 -0.01 -0.02 -0.29 -0.04 0.97 0.61 3il5A1 VAL 239 HG23 -0.01 -0.01 -0.28 -0.04 0.95 0.61 3il5A1 THR 240 H -0.01 0.13 0.14 -0.55 8.28 7.99 3il5A1 THR 240 HA 0.01 0.27 0.46 -0.75 4.39 4.38 3il5A1 THR 240 HB 0.00 -0.01 0.16 -0.04 4.32 4.43 3il5A1 THR 240 HG23 0.01 0.04 -0.11 -0.04 1.22 1.12 3il5A1 ASP 241 H 0.01 0.31 0.07 -0.55 8.40 8.24 3il5A1 ASP 241 HA -0.02 0.05 0.27 -0.75 4.63 4.17 3il5A1 ASP 241 HB2 0.01 0.24 0.23 -0.04 2.71 3.16 3il5A1 ASP 241 HB3 -0.00 -0.02 0.12 -0.04 2.70 2.76 3il5A1 GLU 242 H -0.01 0.01 -0.40 -0.55 8.60 7.66 3il5A1 GLU 242 HA -0.02 0.07 0.43 -0.75 4.29 4.01 3il5A1 GLU 242 HB2 -0.01 -0.06 0.03 -0.04 2.09 2.01 3il5A1 GLU 242 HB3 -0.01 0.04 -0.07 -0.04 1.99 1.91 3il5A1 GLU 242 HG2 -0.01 0.02 0.05 -0.04 2.34 2.35 3il5A1 GLU 242 HG3 -0.01 -0.04 0.03 -0.04 2.34 2.28 3il5A1 THR 243 H -0.02 0.48 -0.18 -0.55 8.28 8.01 3il5A1 THR 243 HA -0.03 0.21 0.80 -0.75 4.39 4.63 3il5A1 THR 243 HB -0.02 0.04 0.20 -0.04 4.32 4.49 3il5A1 THR 243 HG23 -0.01 -0.01 -0.09 -0.04 1.22 1.06 3il5A1 VAL 244 H -0.05 0.43 -0.29 -0.55 8.24 7.78 3il5A1 VAL 244 HA -0.05 0.05 0.52 -0.75 4.13 3.90 3il5A1 VAL 244 HB -0.06 0.06 -0.26 -0.04 2.12 1.83 3il5A1 VAL 244 HG13 -0.08 0.03 -0.27 -0.04 0.97 0.60 3il5A1 VAL 244 HG23 -0.11 -0.03 -0.33 -0.04 0.95 0.44 3il5A1 ASP 245 H -0.05 0.51 0.24 -0.55 8.40 8.55 3il5A1 ASP 245 HA -0.22 0.17 0.94 -0.75 4.63 4.76 3il5A1 ASP 245 HB2 0.05 0.12 0.17 -0.04 2.71 3.01 3il5A1 ASP 245 HB3 -0.08 -0.01 0.06 -0.04 2.70 2.63 3il5A1 TYR 246 H 0.02 0.41 0.32 -0.55 8.29 8.49 3il5A1 TYR 246 HA -0.11 0.19 0.68 -0.75 4.56 4.57 3il5A1 TYR 246 HB2 -0.04 -0.10 -0.02 -0.04 3.06 2.86 3il5A1 TYR 246 HB3 -0.05 -0.00 0.04 -0.04 2.98 2.93 3il5A1 TYR 246 HD2 -0.02 -0.01 -0.07 -0.04 7.15 7.01 3il5A1 TYR 246 HE2 -0.01 0.00 -0.02 -0.04 6.85 6.79 3il5A1 LEU 247 H -0.09 0.71 0.18 -0.55 8.37 8.62 3il5A1 LEU 247 HA -0.07 0.16 1.05 -0.75 4.35 4.75 3il5A1 LEU 247 HB2 -0.79 -0.06 -0.01 -0.04 1.64 0.74 3il5A1 LEU 247 HB3 -0.23 0.02 -0.05 -0.04 1.64 1.34 3il5A1 LEU 247 HG -0.23 0.07 -0.38 -0.04 1.64 1.06 3il5A1 LEU 247 HD13 -0.76 -0.01 -0.37 -0.04 0.93 -0.25 3il5A1 LEU 247 HD23 -0.31 0.00 -0.19 -0.04 0.89 0.35 3il5A1 LEU 248 H 0.03 0.56 0.23 -0.55 8.37 8.63 3il5A1 LEU 248 HA 0.06 0.17 0.97 -0.75 4.35 4.79 3il5A1 LEU 248 HB2 0.06 -0.05 0.15 -0.04 1.64 1.77 3il5A1 LEU 248 HB3 0.05 -0.03 -0.01 -0.04 1.64 1.61 3il5A1 LEU 248 HG 0.02 0.01 -0.20 -0.04 1.64 1.43 3il5A1 LEU 248 HD13 0.02 0.00 -0.13 -0.04 0.93 0.77 3il5A1 LEU 248 HD23 0.00 0.02 -0.14 -0.04 0.89 0.74 3il5A1 LEU 249 H 0.13 0.29 0.12 -0.55 8.37 8.36 3il5A1 LEU 249 HA 0.20 0.26 1.07 -0.75 4.35 5.12 3il5A1 LEU 249 HB2 0.26 0.02 0.04 -0.04 1.64 1.91 3il5A1 LEU 249 HB3 0.33 0.08 -0.06 -0.04 1.64 1.95 3il5A1 LEU 249 HG 0.34 0.00 -0.03 -0.04 1.64 1.91 3il5A1 LEU 249 HD13 0.19 0.02 -0.33 -0.04 0.93 0.78 3il5A1 LEU 249 HD23 0.28 -0.00 -0.10 -0.04 0.89 1.02 3il5A1 HIS 250 H 0.15 0.48 0.34 -0.55 8.41 8.82 3il5A1 HIS 250 HA -0.10 -0.08 0.49 -0.75 4.63 4.19 3il5A1 HIS 250 HB2 -0.43 0.04 0.31 -0.04 3.26 3.14 3il5A1 HIS 250 HB3 -1.20 -0.00 0.16 -0.04 3.20 2.11 3il5A1 HIS 250 HD2 -0.52 -0.01 -0.09 -0.04 6.97 6.30 3il5A1 HIS 250 HE1 -0.07 -0.24 0.08 -0.04 7.75 7.47 3il5A1 GLN 251 H -0.42 0.05 0.11 -0.55 8.47 7.67 3il5A1 GLN 251 HA -0.11 0.14 0.68 -0.75 4.36 4.32 3il5A1 GLN 251 HB2 -0.17 -0.02 0.21 -0.04 2.15 2.13 3il5A1 GLN 251 HB3 -0.09 -0.07 0.06 -0.04 2.02 1.88 3il5A1 GLN 251 HG2 -0.09 0.02 0.02 -0.04 2.40 2.30 3il5A1 GLN 251 HG3 -0.06 0.01 0.01 -0.04 2.39 2.30 3il5A1 GLN 251 HE21 0.06 0.21 0.11 -0.04 6.97 7.31 3il5A1 GLN 251 HE22 0.02 0.73 0.02 -0.04 7.69 8.42 3il5A1 ALA 252 H -0.06 0.29 0.02 -0.55 8.40 8.10 3il5A1 ALA 252 HA -0.16 0.10 0.66 -0.75 4.34 4.19 3il5A1 ALA 252 HB3 0.23 0.00 0.02 -0.04 1.41 1.62 3il5A1 ASN 253 H 0.01 0.09 0.04 -0.55 8.53 8.12 3il5A1 ASN 253 HA -0.04 0.23 0.51 -0.75 4.76 4.71 3il5A1 ASN 253 HB2 0.01 0.30 0.03 -0.04 2.88 3.18 3il5A1 ASN 253 HB3 0.10 -0.12 -0.05 -0.04 2.79 2.68 3il5A1 ASN 253 HD21 -0.06 0.14 0.07 -0.04 7.03 7.14 3il5A1 ASN 253 HD22 -0.05 0.09 0.15 -0.04 7.74 7.89 3il5A1 VAL 254 H -0.03 0.37 0.17 -0.55 8.24 8.20 3il5A1 VAL 254 HA -0.01 0.05 0.28 -0.75 4.13 3.69 3il5A1 VAL 254 HB -0.02 0.01 0.16 -0.04 2.12 2.22 3il5A1 VAL 254 HG13 -0.04 0.05 0.05 -0.04 0.97 0.99 3il5A1 VAL 254 HG23 -0.02 0.02 -0.02 -0.04 0.95 0.90 3il5A1 ARG 255 H 0.02 0.16 -0.28 -0.55 8.46 7.80 3il5A1 ARG 255 HA 0.01 0.08 0.39 -0.75 4.34 4.06 3il5A1 ARG 255 HB2 0.18 0.01 0.00 -0.04 1.90 2.05 3il5A1 ARG 255 HB3 0.18 0.03 0.01 -0.04 1.80 1.99 3il5A1 ARG 255 HG2 0.00 0.02 0.03 -0.04 1.67 1.68 3il5A1 ARG 255 HG3 -0.01 -0.01 0.02 -0.04 1.67 1.63 3il5A1 ARG 255 HD2 -0.04 0.00 -0.00 -0.04 3.22 3.13 3il5A1 ARG 255 HD3 -0.04 -0.01 -0.00 -0.04 3.22 3.14 3il5A1 ILE 256 H 0.01 0.45 -0.18 -0.55 8.25 7.98 3il5A1 ILE 256 HA -0.39 0.09 0.67 -0.75 4.18 3.79 3il5A1 ILE 256 HB -0.06 0.10 0.15 -0.04 1.89 2.04 3il5A1 ILE 256 HG12 -0.99 0.04 0.06 -0.04 1.49 0.55 3il5A1 ILE 256 HG13 -0.14 -0.05 0.00 -0.04 1.21 0.99 3il5A1 ILE 256 HG23 -0.34 0.00 -0.15 -0.04 0.93 0.40 3il5A1 ILE 256 HD13 0.02 -0.02 -0.02 -0.04 0.88 0.82 3il5A1 ILE 257 H -0.06 0.23 -0.11 -0.55 8.25 7.76 3il5A1 ILE 257 HA -0.17 0.05 0.48 -0.75 4.18 3.80 3il5A1 ILE 257 HB -0.04 0.08 0.20 -0.04 1.89 2.09 3il5A1 ILE 257 HG12 0.09 0.03 -0.00 -0.04 1.49 1.56 3il5A1 ILE 257 HG13 0.04 -0.11 -0.00 -0.04 1.21 1.09 3il5A1 ILE 257 HG23 -0.08 0.02 -0.09 -0.04 0.93 0.74 3il5A1 ILE 257 HD13 0.07 0.02 -0.03 -0.04 0.88 0.90 3il5A1 ASP 258 H -0.10 0.40 -0.08 -0.55 8.40 8.07 3il5A1 ASP 258 HA -0.17 0.09 0.55 -0.75 4.63 4.35 3il5A1 ASP 258 HB2 -0.05 0.04 0.16 -0.04 2.71 2.82 3il5A1 ASP 258 HB3 -0.06 0.00 -0.00 -0.04 2.70 2.59 3il5A1 LYS 259 H -0.12 0.44 -0.11 -0.55 8.42 8.07 3il5A1 LYS 259 HA -0.09 0.05 0.38 -0.75 4.32 3.90 3il5A1 LYS 259 HB2 -0.19 0.03 0.16 -0.04 1.87 1.83 3il5A1 LYS 259 HB3 -0.10 -0.02 0.06 -0.04 1.79 1.69 3il5A1 LYS 259 HG2 -0.01 -0.05 0.10 -0.04 1.46 1.47 3il5A1 LYS 259 HG3 0.08 -0.00 0.07 -0.04 1.46 1.57 3il5A1 LYS 259 HD2 0.05 -0.02 0.01 -0.04 1.69 1.69 3il5A1 LYS 259 HD3 -0.01 0.00 0.02 -0.04 1.68 1.65 3il5A1 LYS 259 HE2 0.04 -0.00 -0.01 -0.04 2.99 2.97 3il5A1 LYS 259 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96 3il5A1 ILE 260 H -0.24 0.48 -0.24 -0.55 8.25 7.69 3il5A1 ILE 260 HA -0.18 0.08 0.47 -0.75 4.18 3.80 3il5A1 ILE 260 HB -0.26 0.07 0.11 -0.04 1.89 1.77 3il5A1 ILE 260 HG12 -0.26 0.05 0.03 -0.04 1.49 1.27 3il5A1 ILE 260 HG13 -0.31 0.06 0.01 -0.04 1.21 0.92 3il5A1 ILE 260 HG23 -0.05 -0.01 -0.24 -0.04 0.93 0.60 3il5A1 ILE 260 HD13 -0.34 -0.03 -0.18 -0.04 0.88 0.30 3il5A1 ALA 261 H -0.48 0.44 -0.19 -0.55 8.40 7.63 3il5A1 ALA 261 HA -0.32 0.00 0.42 -0.75 4.34 3.68 3il5A1 ALA 261 HB3 -0.49 0.08 0.11 -0.04 1.41 1.07 3il5A1 ARG 262 H -0.15 0.36 -0.35 -0.55 8.46 7.77 3il5A1 ARG 262 HA -0.05 0.01 0.28 -0.75 4.34 3.83 3il5A1 ARG 262 HB2 -0.07 0.12 0.10 -0.04 1.90 2.01 3il5A1 ARG 262 HB3 -0.05 -0.04 0.03 -0.04 1.80 1.70 3il5A1 ARG 262 HG2 -0.06 -0.06 0.01 -0.04 1.67 1.51 3il5A1 ARG 262 HG3 -0.09 0.36 0.09 -0.04 1.67 1.99 3il5A1 ARG 262 HD2 -0.04 -0.03 -0.02 -0.04 3.22 3.09 3il5A1 ARG 262 HD3 -0.04 -0.02 -0.01 -0.04 3.22 3.12 3il5A1 LYS 263 H -0.09 0.36 -0.17 -0.55 8.42 7.96 3il5A1 LYS 263 HA -0.04 0.04 0.46 -0.75 4.32 4.03 3il5A1 LYS 263 HB2 -0.08 -0.01 0.13 -0.04 1.87 1.87 3il5A1 LYS 263 HB3 -0.08 0.04 0.21 -0.04 1.79 1.91 3il5A1 LYS 263 HG2 -0.06 -0.02 -0.06 -0.04 1.46 1.29 3il5A1 LYS 263 HG3 -0.04 0.00 -0.03 -0.04 1.46 1.35 3il5A1 LYS 263 HD2 -0.05 -0.04 0.01 -0.04 1.69 1.57 3il5A1 LYS 263 HD3 -0.08 0.04 -0.01 -0.04 1.68 1.58 3il5A1 LYS 263 HE2 -0.05 0.02 -0.01 -0.04 2.99 2.91 3il5A1 LYS 263 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.89 3il5A1 THR 264 H -0.03 0.56 -0.02 -0.55 8.28 8.25 3il5A1 THR 264 HA 0.01 0.06 0.39 -0.75 4.39 4.10 3il5A1 THR 264 HB 0.06 -0.04 0.07 -0.04 4.32 4.37 3il5A1 THR 264 HG23 0.16 0.02 0.06 -0.04 1.22 1.42 3il5A1 LYS 265 H -0.00 0.19 -0.71 -0.55 8.42 7.35 3il5A1 LYS 265 HA 0.00 0.03 0.23 -0.75 4.32 3.82 3il5A1 LYS 265 HB2 0.01 0.19 0.14 -0.04 1.87 2.17 3il5A1 LYS 265 HB3 0.01 -0.13 0.21 -0.04 1.79 1.84 3il5A1 LYS 265 HG2 -0.01 0.23 -0.23 -0.04 1.46 1.41 3il5A1 LYS 265 HG3 -0.00 -0.07 -0.05 -0.04 1.46 1.30 3il5A1 LYS 265 HD2 -0.00 -0.10 0.03 -0.04 1.69 1.57 3il5A1 LYS 265 HD3 -0.01 0.01 0.05 -0.04 1.68 1.69 3il5A1 LYS 265 HE2 -0.01 0.17 0.07 -0.04 2.99 3.18 3il5A1 LYS 265 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 3il5A1 ILE 266 H 0.08 0.42 -0.07 -0.55 8.25 8.13 3il5A1 ILE 266 HA 0.06 0.08 0.83 -0.75 4.18 4.40 3il5A1 ILE 266 HB 0.35 -0.02 -0.07 -0.04 1.89 2.12 3il5A1 ILE 266 HG12 0.04 -0.10 -0.23 -0.04 1.49 1.16 3il5A1 ILE 266 HG13 0.08 0.10 -0.44 -0.04 1.21 0.91 3il5A1 ILE 266 HG23 0.05 0.04 -0.23 -0.04 0.93 0.75 3il5A1 ILE 266 HD13 0.04 0.01 -0.30 -0.04 0.88 0.59 3il5A1 SER 267 H 0.04 0.16 0.10 -0.55 8.46 8.21 3il5A1 SER 267 HA 0.05 0.01 0.33 -0.75 4.49 4.13 3il5A1 SER 267 HB2 0.01 0.08 0.13 -0.04 3.95 4.13 3il5A1 SER 267 HB3 -0.00 0.09 0.12 -0.04 3.93 4.09 3il5A1 ARG 268 H 0.05 0.12 0.19 -0.55 8.46 8.28 3il5A1 ARG 268 HA 0.15 0.15 0.44 -0.75 4.34 4.33 3il5A1 ARG 268 HB2 -0.04 0.06 0.12 -0.04 1.90 2.00 3il5A1 ARG 268 HB3 0.02 -0.04 0.14 -0.04 1.80 1.88 3il5A1 ARG 268 HG2 -0.01 -0.02 -0.02 -0.04 1.67 1.57 3il5A1 ARG 268 HG3 0.03 0.03 -0.25 -0.04 1.67 1.44 3il5A1 ARG 268 HD2 -0.17 0.06 0.08 -0.04 3.22 3.15 3il5A1 ARG 268 HD3 -0.09 -0.06 -0.01 -0.04 3.22 3.02 3il5A1 GLU 269 H 0.07 0.04 -0.15 -0.55 8.60 8.01 3il5A1 GLU 269 HA 0.09 0.11 0.36 -0.75 4.29 4.10 3il5A1 GLU 269 HB2 0.02 0.02 -0.01 -0.04 2.09 2.08 3il5A1 GLU 269 HB3 0.06 0.06 0.05 -0.04 1.99 2.11 3il5A1 GLU 269 HG2 0.04 0.04 0.02 -0.04 2.34 2.39 3il5A1 GLU 269 HG3 0.04 -0.06 -0.01 -0.04 2.34 2.27 3il5A1 LYS 270 H 0.09 0.16 -0.56 -0.55 8.42 7.56 3il5A1 LYS 270 HA -0.10 0.17 0.55 -0.75 4.32 4.18 3il5A1 LYS 270 HB2 -0.14 0.11 -0.11 -0.04 1.87 1.69 3il5A1 LYS 270 HB3 -0.25 -0.04 -0.15 -0.04 1.79 1.31 3il5A1 LYS 270 HG2 -0.25 0.07 -0.02 -0.04 1.46 1.22 3il5A1 LYS 270 HG3 -0.06 -0.19 -0.05 -0.04 1.46 1.12 3il5A1 LYS 270 HD2 -0.12 -0.09 -0.12 -0.04 1.69 1.31 3il5A1 LYS 270 HD3 -0.22 0.17 -0.17 -0.04 1.68 1.41 3il5A1 LYS 270 HE2 -0.13 -0.01 0.06 -0.04 2.99 2.87 3il5A1 LYS 270 HE3 -0.06 -0.23 0.06 -0.04 2.99 2.72 3il5A1 PHE 271 H 0.39 0.29 -0.32 -0.55 8.34 8.15 3il5A1 PHE 271 HA 0.07 0.14 0.72 -0.75 4.62 4.80 3il5A1 PHE 271 HB2 0.02 0.13 0.21 -0.04 3.15 3.47 3il5A1 PHE 271 HB3 0.03 -0.07 0.04 -0.04 3.06 3.02 3il5A1 PHE 271 HD2 0.02 0.01 0.02 -0.04 7.28 7.28 3il5A1 PHE 271 HE2 -0.00 0.02 -0.20 -0.04 7.38 7.16 3il5A1 PHE 271 HZ -0.01 0.01 -0.17 -0.04 7.32 7.10 3il5A1 LEU 272 H 0.11 0.33 0.27 -0.55 8.37 8.54 3il5A1 LEU 272 HA 0.10 0.09 0.42 -0.75 4.35 4.21 3il5A1 LEU 272 HB2 0.04 -0.06 0.08 -0.04 1.64 1.66 3il5A1 LEU 272 HB3 0.02 -0.04 -0.00 -0.04 1.64 1.58 3il5A1 LEU 272 HG 0.10 0.10 0.01 -0.04 1.64 1.80 3il5A1 LEU 272 HD13 -0.15 -0.02 -0.08 -0.04 0.93 0.64 3il5A1 LEU 272 HD23 0.02 0.02 -0.05 -0.04 0.89 0.84 3il5A1 THR 273 H 0.06 0.24 0.23 -0.55 8.28 8.26 3il5A1 THR 273 HA 0.05 0.14 0.97 -0.75 4.39 4.80 3il5A1 THR 273 HB 0.05 0.09 0.08 -0.04 4.32 4.50 3il5A1 THR 273 HG23 0.02 -0.07 -0.10 -0.04 1.22 1.03 3il5A1 ASN 274 H 0.03 -0.08 0.25 -0.55 8.53 8.18 3il5A1 ASN 274 HA 0.07 0.25 0.65 -0.75 4.76 4.98 3il5A1 ASN 274 HB2 0.01 0.06 -0.27 -0.04 2.88 2.64 3il5A1 ASN 274 HB3 0.01 0.01 -0.02 -0.04 2.79 2.75 3il5A1 ASN 274 HD21 -0.25 -0.01 -0.23 -0.04 7.03 6.50 3il5A1 ASN 274 HD22 -0.09 0.07 -0.05 -0.04 7.74 7.62 3il5A1 MET 275 H 0.02 0.03 0.19 -0.55 8.47 8.16 3il5A1 MET 275 HA 0.07 0.16 -0.03 -0.75 4.52 3.96 3il5A1 MET 275 HB2 -0.04 0.08 -0.01 -0.04 2.15 2.14 3il5A1 MET 275 HB3 -0.03 -0.03 0.02 -0.04 2.03 1.95 3il5A1 MET 275 HG2 -0.03 0.17 -0.12 -0.04 2.63 2.61 3il5A1 MET 275 HG3 -0.05 0.06 -0.07 -0.04 2.56 2.46 3il5A1 MET 275 HE3 -0.02 0.01 -0.05 -0.04 2.10 2.00 3il5A1 ASP 276 H 0.02 0.11 -0.12 -0.55 8.40 7.86 3il5A1 ASP 276 HA -0.01 0.13 0.50 -0.75 4.63 4.50 3il5A1 ASP 276 HB2 0.01 0.03 0.14 -0.04 2.71 2.85 3il5A1 ASP 276 HB3 -0.00 0.03 0.10 -0.04 2.70 2.78 3il5A1 LYS 277 H -0.05 0.18 -0.06 -0.55 8.42 7.93 3il5A1 LYS 277 HA -0.12 0.08 0.66 -0.75 4.32 4.19 3il5A1 LYS 277 HB2 -0.40 0.05 0.03 -0.04 1.87 1.51 3il5A1 LYS 277 HB3 -0.34 0.03 0.05 -0.04 1.79 1.49 3il5A1 LYS 277 HG2 -0.07 -0.10 -0.19 -0.04 1.46 1.06 3il5A1 LYS 277 HG3 -0.09 0.03 -0.01 -0.04 1.46 1.36 3il5A1 LYS 277 HD2 -0.11 0.04 -0.02 -0.04 1.69 1.55 3il5A1 LYS 277 HD3 -0.11 -0.00 -0.03 -0.04 1.68 1.50 3il5A1 LYS 277 HE2 -0.03 -0.04 -0.05 -0.04 2.99 2.83 3il5A1 LYS 277 HE3 -0.04 0.01 -0.03 -0.04 2.99 2.90 3il5A1 TYR 278 H 0.03 -0.01 -0.08 -0.55 8.29 7.68 3il5A1 TYR 278 HA 0.00 0.11 1.02 -0.75 4.56 4.94 3il5A1 TYR 278 HB2 -0.02 0.04 0.02 -0.04 3.06 3.06 3il5A1 TYR 278 HB3 -0.01 -0.05 -0.02 -0.04 2.98 2.86 3il5A1 TYR 278 HD2 -0.02 0.10 0.01 -0.04 7.15 7.20 3il5A1 TYR 278 HE2 -0.03 0.00 -0.05 -0.04 6.85 6.73 3il5A1 GLY 279 H 0.05 0.33 0.08 -0.55 8.43 8.35 3il5A1 GLY 279 HA2 -0.01 0.08 0.34 -0.51 4.01 3.90 3il5A1 GLY 279 HA3 0.03 0.14 0.52 -0.51 4.01 4.20 3il5A1 ASN 280 H -0.09 0.77 0.36 -0.55 8.53 9.03 3il5A1 ASN 280 HA -0.10 0.11 0.68 -0.75 4.76 4.70 3il5A1 ASN 280 HB2 -0.24 0.16 0.18 -0.04 2.88 2.94 3il5A1 ASN 280 HB3 -0.42 0.02 0.09 -0.04 2.79 2.45 3il5A1 ASN 280 HD21 0.18 -0.12 0.01 -0.04 7.03 7.06 3il5A1 ASN 280 HD22 -0.37 0.11 0.05 -0.04 7.74 7.49 3il5A1 THR 281 H -0.01 0.18 0.18 -0.55 8.28 8.07 3il5A1 THR 281 HA 0.13 0.42 0.66 -0.75 4.39 4.84 3il5A1 THR 281 HB 0.03 -0.05 -0.06 -0.04 4.32 4.20 3il5A1 THR 281 HG23 0.07 0.09 -0.35 -0.04 1.22 0.98 3il5A1 SER 282 H 0.15 0.17 -0.21 -0.55 8.46 8.03 3il5A1 SER 282 HA 0.24 0.08 0.29 -0.75 4.49 4.35 3il5A1 SER 282 HB2 0.08 0.05 0.07 -0.04 3.95 4.11 3il5A1 SER 282 HB3 0.01 -0.06 0.07 -0.04 3.93 3.90 3il5A1 ALA 283 H 0.06 0.13 0.09 -0.55 8.40 8.13 3il5A1 ALA 283 HA 0.06 -0.00 0.31 -0.75 4.34 3.95 3il5A1 ALA 283 HB3 0.08 0.01 0.01 -0.04 1.41 1.47 3il5A1 ALA 284 H 0.04 0.41 -0.48 -0.55 8.40 7.82 3il5A1 ALA 284 HA -0.09 0.18 0.31 -0.75 4.34 3.99 3il5A1 ALA 284 HB3 -0.01 0.03 -0.10 -0.04 1.41 1.28 3il5A1 SER 285 H 0.02 0.52 -0.56 -0.55 8.46 7.89 3il5A1 SER 285 HA -0.10 0.07 0.01 -0.75 4.49 3.71 3il5A1 SER 285 HB2 -0.15 -0.01 0.10 -0.04 3.95 3.85 3il5A1 SER 285 HB3 -0.08 -0.17 0.10 -0.04 3.93 3.74 3il5A1 ILE 286 H -0.03 0.14 -0.21 -0.55 8.25 7.59 3il5A1 ILE 286 HA -0.04 0.11 0.28 -0.75 4.18 3.78 3il5A1 ILE 286 HB 0.05 0.01 -0.02 -0.04 1.89 1.89 3il5A1 ILE 286 HG12 0.08 0.07 -0.47 -0.04 1.49 1.13 3il5A1 ILE 286 HG13 0.09 -0.11 -0.12 -0.04 1.21 1.03 3il5A1 ILE 286 HG23 0.14 0.01 -0.31 -0.04 0.93 0.72 3il5A1 ILE 286 HD13 0.18 0.04 -0.18 -0.04 0.88 0.88 3il5A1 PRO 287 HA -0.34 0.07 0.42 -0.51 4.44 4.08 3il5A1 PRO 287 HB2 -0.44 0.00 -0.37 -0.04 2.28 1.44 3il5A1 PRO 287 HB3 -1.57 -0.01 0.01 -0.04 2.02 0.41 3il5A1 PRO 287 HG2 -0.37 0.14 0.14 -0.04 2.03 1.90 3il5A1 PRO 287 HG3 -0.87 -0.04 0.16 -0.04 2.03 1.24 3il5A1 PRO 287 HD2 -0.27 -0.03 -0.48 -0.04 3.68 2.86 3il5A1 PRO 287 HD3 -0.72 -0.00 0.04 -0.04 3.65 2.93 3il5A1 ILE 288 H -0.23 0.61 -0.27 -0.55 8.25 7.80 3il5A1 ILE 288 HA -0.19 0.05 0.55 -0.75 4.18 3.84 3il5A1 ILE 288 HB -0.29 0.09 -0.06 -0.04 1.89 1.59 3il5A1 ILE 288 HG12 -0.22 -0.02 -0.05 -0.04 1.49 1.15 3il5A1 ILE 288 HG13 -0.19 0.02 -0.17 -0.04 1.21 0.83 3il5A1 ILE 288 HG23 -0.70 -0.01 -0.20 -0.04 0.93 -0.02 3il5A1 ILE 288 HD13 -0.24 -0.03 -0.20 -0.04 0.88 0.36 3il5A1 LEU 289 H -0.15 0.45 -0.18 -0.55 8.37 7.95 3il5A1 LEU 289 HA -0.07 0.01 0.40 -0.75 4.35 3.92 3il5A1 LEU 289 HB2 -0.06 0.03 0.09 -0.04 1.64 1.66 3il5A1 LEU 289 HB3 -0.05 0.12 0.13 -0.04 1.64 1.80 3il5A1 LEU 289 HG -0.01 -0.00 -0.21 -0.04 1.64 1.37 3il5A1 LEU 289 HD13 -0.00 -0.05 -0.15 -0.04 0.93 0.68 3il5A1 LEU 289 HD23 0.02 0.01 -0.09 -0.04 0.89 0.78 3il5A1 LEU 290 H -0.09 0.53 -0.28 -0.55 8.37 7.98 3il5A1 LEU 290 HA -0.03 0.02 0.28 -0.75 4.35 3.86 3il5A1 LEU 290 HB2 0.00 -0.02 -0.01 -0.04 1.64 1.57 3il5A1 LEU 290 HB3 -0.07 0.10 0.10 -0.04 1.64 1.74 3il5A1 LEU 290 HG 0.00 0.02 -0.34 -0.04 1.64 1.28 3il5A1 LEU 290 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.81 3il5A1 LEU 290 HD23 0.11 -0.01 -0.12 -0.04 0.89 0.82 3il5A1 ASP 291 H -0.08 0.38 -0.34 -0.55 8.40 7.81 3il5A1 ASP 291 HA -0.03 0.08 0.39 -0.75 4.63 4.32 3il5A1 ASP 291 HB2 -0.05 0.05 -0.04 -0.04 2.71 2.62 3il5A1 ASP 291 HB3 -0.06 0.06 0.01 -0.04 2.70 2.66 3il5A1 GLU 292 H -0.06 0.50 -0.13 -0.55 8.60 8.37 3il5A1 GLU 292 HA -0.00 0.05 0.52 -0.75 4.29 4.11 3il5A1 GLU 292 HB2 -0.02 0.11 0.16 -0.04 2.09 2.30 3il5A1 GLU 292 HB3 0.02 -0.03 0.01 -0.04 1.99 1.95 3il5A1 GLU 292 HG2 0.04 -0.04 0.03 -0.04 2.34 2.33 3il5A1 GLU 292 HG3 -0.05 0.15 0.02 -0.04 2.34 2.43 3il5A1 ALA 293 H -0.04 0.54 -0.19 -0.55 8.40 8.16 3il5A1 ALA 293 HA -0.06 -0.00 0.30 -0.75 4.34 3.83 3il5A1 ALA 293 HB3 -0.10 0.03 0.02 -0.04 1.41 1.32 3il5A1 VAL 294 H -0.04 0.23 -0.59 -0.55 8.24 7.29 3il5A1 VAL 294 HA -0.04 0.26 0.64 -0.75 4.13 4.24 3il5A1 VAL 294 HB -0.02 0.06 0.10 -0.04 2.12 2.22 3il5A1 VAL 294 HG13 -0.01 -0.00 -0.04 -0.04 0.97 0.87 3il5A1 VAL 294 HG23 -0.02 0.05 -0.07 -0.04 0.95 0.86 3il5A1 GLU 295 H -0.02 0.41 -0.08 -0.55 8.60 8.36 3il5A1 GLU 295 HA -0.01 0.05 0.59 -0.75 4.29 4.17 3il5A1 GLU 295 HB2 -0.00 0.16 0.32 -0.04 2.09 2.53 3il5A1 GLU 295 HB3 0.00 -0.05 0.02 -0.04 1.99 1.92 3il5A1 GLU 295 HG2 0.00 -0.01 0.08 -0.04 2.34 2.37 3il5A1 GLU 295 HG3 -0.00 0.16 0.09 -0.04 2.34 2.55 3il5A1 ASN 296 H -0.02 0.57 0.03 -0.55 8.53 8.56 3il5A1 ASN 296 HA -0.01 0.00 0.35 -0.75 4.76 4.35 3il5A1 ASN 296 HB2 -0.04 -0.10 0.08 -0.04 2.88 2.77 3il5A1 ASN 296 HB3 -0.02 0.00 0.06 -0.04 2.79 2.79 3il5A1 ASN 296 HD21 -0.01 -0.05 -0.09 -0.04 7.03 6.83 3il5A1 ASN 296 HD22 -0.04 -0.02 -0.00 -0.04 7.74 7.64 3il5A1 GLY 297 H -0.03 0.20 -1.09 -0.55 8.43 6.97 3il5A1 GLY 297 HA2 -0.02 0.12 0.26 -0.51 4.01 3.86 3il5A1 GLY 297 HA3 -0.02 0.08 0.71 -0.51 4.01 4.27 3il5A1 THR 298 H -0.06 0.03 -0.26 -0.55 8.28 7.43 3il5A1 THR 298 HA -0.10 0.02 0.29 -0.75 4.39 3.85 3il5A1 THR 298 HB -0.20 -0.04 0.11 -0.04 4.32 4.14 3il5A1 THR 298 HG23 -0.49 -0.01 -0.08 -0.04 1.22 0.60 3il5A1 LEU 299 H -0.13 0.41 -0.19 -0.55 8.37 7.92 3il5A1 LEU 299 HA -0.11 0.14 0.79 -0.75 4.35 4.41 3il5A1 LEU 299 HB2 -0.08 -0.02 -0.21 -0.04 1.64 1.30 3il5A1 LEU 299 HB3 -0.06 -0.05 -0.13 -0.04 1.64 1.35 3il5A1 LEU 299 HG -0.22 -0.05 -0.21 -0.04 1.64 1.12 3il5A1 LEU 299 HD13 -0.06 -0.01 -0.14 -0.04 0.93 0.68 3il5A1 LEU 299 HD23 -0.29 0.05 -0.21 -0.04 0.89 0.40 3il5A1 ILE 300 H -0.02 0.15 0.05 -0.55 8.25 7.88 3il5A1 ILE 300 HA -0.01 0.21 0.94 -0.75 4.18 4.57 3il5A1 ILE 300 HB 0.01 -0.08 0.03 -0.04 1.89 1.80 3il5A1 ILE 300 HG12 -0.01 0.02 -0.09 -0.04 1.49 1.38 3il5A1 ILE 300 HG13 -0.02 0.03 -0.69 -0.04 1.21 0.49 3il5A1 ILE 300 HG23 0.01 0.06 -0.14 -0.04 0.93 0.82 3il5A1 ILE 300 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.79 3il5A1 LEU 301 H 0.00 0.20 0.07 -0.55 8.37 8.09 3il5A1 LEU 301 HA 0.02 -0.13 0.40 -0.75 4.35 3.90 3il5A1 LEU 301 HB2 0.01 0.06 0.08 -0.04 1.64 1.75 3il5A1 LEU 301 HB3 0.02 0.08 0.05 -0.04 1.64 1.75 3il5A1 LEU 301 HG 0.01 0.02 -0.00 -0.04 1.64 1.62 3il5A1 LEU 301 HD13 0.01 0.02 -0.17 -0.04 0.93 0.75 3il5A1 LEU 301 HD23 0.01 -0.02 -0.15 -0.04 0.89 0.70 3il5A1 GLY 302 H 0.07 0.01 0.21 -0.55 8.43 8.18 3il5A1 GLY 302 HA2 0.09 0.09 0.36 -0.51 4.01 4.03 3il5A1 GLY 302 HA3 0.06 0.09 0.48 -0.51 4.01 4.12 3il5A1 SER 303 H 0.02 -0.11 0.06 -0.55 8.46 7.89 3il5A1 SER 303 HA 0.01 0.24 0.82 -0.75 4.49 4.82 3il5A1 SER 303 HB2 0.01 -0.01 0.07 -0.04 3.95 3.99 3il5A1 SER 303 HB3 0.01 0.09 -0.12 -0.04 3.93 3.87 3il5A1 GLN 304 H -0.00 0.17 0.10 -0.55 8.47 8.19 3il5A1 GLN 304 HA -0.06 0.11 0.21 -0.75 4.36 3.86 3il5A1 GLN 304 HB2 -0.02 0.39 0.06 -0.04 2.15 2.53 3il5A1 GLN 304 HB3 -0.04 -0.05 0.24 -0.04 2.02 2.13 3il5A1 GLN 304 HG2 -0.11 0.02 -0.01 -0.04 2.40 2.26 3il5A1 GLN 304 HG3 -0.06 -0.01 -0.18 -0.04 2.39 2.10 3il5A1 GLN 304 HE21 -0.05 -0.03 -0.02 -0.04 6.97 6.84 3il5A1 GLN 304 HE22 -0.07 0.01 -0.04 -0.04 7.69 7.54 3il5A1 GLN 305 H 0.01 -0.02 -0.11 -0.55 8.47 7.79 3il5A1 GLN 305 HA 0.02 0.11 0.48 -0.75 4.36 4.22 3il5A1 GLN 305 HB2 0.03 -0.14 0.10 -0.04 2.15 2.10 3il5A1 GLN 305 HB3 0.10 0.08 -0.06 -0.04 2.02 2.10 3il5A1 GLN 305 HG2 0.07 0.09 0.02 -0.04 2.40 2.53 3il5A1 GLN 305 HG3 0.03 -0.04 0.00 -0.04 2.39 2.34 3il5A1 GLN 305 HE21 -0.01 0.41 0.24 -0.04 6.97 7.56 3il5A1 GLN 305 HE22 0.22 -0.01 0.03 -0.04 7.69 7.90 3il5A1 ARG 306 H -0.01 0.16 0.22 -0.55 8.46 8.28 3il5A1 ARG 306 HA -0.03 0.16 0.64 -0.75 4.34 4.36 3il5A1 ARG 306 HB2 -0.03 -0.16 0.15 -0.04 1.90 1.82 3il5A1 ARG 306 HB3 -0.03 0.13 0.03 -0.04 1.80 1.89 3il5A1 ARG 306 HG2 -0.03 0.03 0.08 -0.04 1.67 1.71 3il5A1 ARG 306 HG3 -0.03 0.03 -0.09 -0.04 1.67 1.53 3il5A1 ARG 306 HD2 -0.03 0.02 0.02 -0.04 3.22 3.19 3il5A1 ARG 306 HD3 -0.04 0.02 -0.03 -0.04 3.22 3.13 3il5A1 VAL 307 H -0.03 0.67 0.45 -0.55 8.24 8.79 3il5A1 VAL 307 HA 0.01 0.28 1.05 -0.75 4.13 4.72 3il5A1 VAL 307 HB -0.02 0.01 0.02 -0.04 2.12 2.09 3il5A1 VAL 307 HG13 0.01 -0.03 -0.25 -0.04 0.97 0.66 3il5A1 VAL 307 HG23 0.05 -0.00 -0.27 -0.04 0.95 0.69 3il5A1 VAL 308 H -0.02 0.45 0.35 -0.55 8.24 8.47 3il5A1 VAL 308 HA 0.00 0.39 1.28 -0.75 4.13 5.04 3il5A1 VAL 308 HB -0.01 0.04 -0.03 -0.04 2.12 2.09 3il5A1 VAL 308 HG13 -0.05 -0.01 0.03 -0.04 0.97 0.89 3il5A1 VAL 308 HG23 0.04 0.02 -0.27 -0.04 0.95 0.70 3il5A1 LEU 309 H 0.05 0.44 0.31 -0.55 8.37 8.62 3il5A1 LEU 309 HA 0.09 0.33 1.02 -0.75 4.35 5.04 3il5A1 LEU 309 HB2 0.12 -0.11 0.12 -0.04 1.64 1.73 3il5A1 LEU 309 HB3 0.17 -0.02 0.03 -0.04 1.64 1.77 3il5A1 LEU 309 HG 0.04 0.06 -0.05 -0.04 1.64 1.65 3il5A1 LEU 309 HD13 0.14 -0.01 -0.10 -0.04 0.93 0.91 3il5A1 LEU 309 HD23 0.07 0.01 -0.20 -0.04 0.89 0.73 3il5A1 THR 310 H 0.15 0.64 0.36 -0.55 8.28 8.88 3il5A1 THR 310 HA 0.18 0.31 1.35 -0.75 4.39 5.48 3il5A1 THR 310 HB 0.21 0.06 -0.00 -0.04 4.32 4.55 3il5A1 THR 310 HG23 0.12 0.04 -0.35 -0.04 1.22 0.99 3il5A1 GLY 311 H 0.24 0.77 0.44 -0.55 8.43 9.34 3il5A1 GLY 311 HA2 0.04 0.07 1.11 -0.51 4.01 4.72 3il5A1 GLY 311 HA3 0.08 -0.03 0.41 -0.51 4.01 3.97 3il5A1 PHE 312 H -0.47 0.33 0.13 -0.55 8.34 7.77 3il5A1 PHE 312 HA 0.30 0.30 0.72 -0.75 4.62 5.18 3il5A1 PHE 312 HB2 0.11 0.03 0.05 -0.04 3.15 3.29 3il5A1 PHE 312 HB3 0.14 0.09 -0.00 -0.04 3.06 3.25 3il5A1 PHE 312 HD2 0.08 0.02 -0.32 -0.04 7.28 7.02 3il5A1 PHE 312 HE2 0.09 0.01 -0.04 -0.04 7.38 7.40 3il5A1 PHE 312 HZ 0.05 0.03 -0.03 -0.04 7.32 7.33 3il5A1 GLY 313 H 0.38 0.79 0.31 -0.55 8.43 9.37 3il5A1 GLY 313 HA2 0.14 0.10 0.38 -0.51 4.01 4.12 3il5A1 GLY 313 HA3 -0.06 -0.22 0.47 -0.51 4.01 3.69 3il5A1 GLY 314 H 0.03 -0.04 0.16 -0.55 8.43 8.03 3il5A1 GLY 314 HA2 0.09 0.11 0.41 -0.51 4.01 4.11 3il5A1 GLY 314 HA3 0.07 0.08 0.34 -0.51 4.01 3.98 3il5A1 GLY 315 H 0.12 0.24 0.08 -0.55 8.43 8.32 3il5A1 GLY 315 HA2 0.08 0.05 0.29 -0.51 4.01 3.92 3il5A1 GLY 315 HA3 0.10 0.11 0.28 -0.51 4.01 3.99 3il5A1 LEU 316 H 0.12 0.29 0.00 -0.55 8.37 8.23 3il5A1 LEU 316 HA 0.09 0.13 0.09 -0.75 4.35 3.90 3il5A1 LEU 316 HB2 -0.02 0.10 0.14 -0.04 1.64 1.82 3il5A1 LEU 316 HB3 0.01 0.03 -0.17 -0.04 1.64 1.47 3il5A1 LEU 316 HG -0.74 0.06 -0.04 -0.04 1.64 0.87 3il5A1 LEU 316 HD13 -0.08 -0.02 -0.10 -0.04 0.93 0.69 3il5A1 LEU 316 HD23 -0.85 -0.00 -0.04 -0.04 0.89 -0.04 3il5A1 THR 317 H 0.24 0.53 -0.07 -0.55 8.28 8.44 3il5A1 THR 317 HA 0.24 0.24 0.98 -0.75 4.39 5.10 3il5A1 THR 317 HB -0.15 0.05 0.00 -0.04 4.32 4.18 3il5A1 THR 317 HG23 -0.01 -0.02 -0.06 -0.04 1.22 1.09 3il5A1 TRP 318 H 0.07 0.66 0.24 -0.55 7.97 8.39 3il5A1 TRP 318 HA 0.21 0.07 0.20 -0.75 4.62 4.34 3il5A1 TRP 318 HB2 0.21 0.10 0.26 -0.04 3.23 3.76 3il5A1 TRP 318 HB3 0.35 -0.05 0.21 -0.04 3.23 3.69 3il5A1 TRP 318 HD1 0.08 0.05 -0.16 -0.04 7.22 7.15 3il5A1 TRP 318 HE1 0.08 0.13 -0.16 -0.04 10.20 10.20 3il5A1 TRP 318 HE3 0.38 -0.18 -0.78 -0.04 7.59 6.97 3il5A1 TRP 318 HZ2 0.13 0.07 -0.13 -0.04 7.44 7.47 3il5A1 TRP 318 HZ3 0.09 -0.08 -0.37 -0.04 7.13 6.73 3il5A1 TRP 318 HH2 0.14 0.04 -0.24 -0.04 7.19 7.08 3il5A1 GLY 319 H 0.40 0.60 0.40 -0.55 8.43 9.29 3il5A1 GLY 319 HA2 0.09 0.33 0.68 -0.51 4.01 4.60 3il5A1 GLY 319 HA3 0.21 -0.03 0.49 -0.51 4.01 4.17 3il5A1 SER 320 H 0.10 0.49 0.28 -0.55 8.46 8.78 3il5A1 SER 320 HA 0.14 0.28 1.17 -0.75 4.49 5.33 3il5A1 SER 320 HB2 0.11 0.04 -0.02 -0.04 3.95 4.04 3il5A1 SER 320 HB3 0.09 0.08 -0.16 -0.04 3.93 3.90 3il5A1 LEU 321 H 0.09 0.66 0.39 -0.55 8.37 8.97 3il5A1 LEU 321 HA 0.08 0.20 1.05 -0.75 4.35 4.93 3il5A1 LEU 321 HB2 0.07 -0.10 0.19 -0.04 1.64 1.76 3il5A1 LEU 321 HB3 0.08 0.05 -0.03 -0.04 1.64 1.70 3il5A1 LEU 321 HG 0.10 -0.08 -0.10 -0.04 1.64 1.52 3il5A1 LEU 321 HD13 0.18 -0.02 -0.08 -0.04 0.93 0.97 3il5A1 LEU 321 HD23 0.13 0.03 -0.02 -0.04 0.89 0.99 3il5A1 LEU 322 H 0.05 1.06 0.40 -0.55 8.37 9.33 3il5A1 LEU 322 HA -0.01 0.22 1.12 -0.75 4.35 4.93 3il5A1 LEU 322 HB2 0.01 -0.01 0.01 -0.04 1.64 1.61 3il5A1 LEU 322 HB3 0.02 -0.08 0.30 -0.04 1.64 1.83 3il5A1 LEU 322 HG -0.02 -0.07 -0.19 -0.04 1.64 1.32 3il5A1 LEU 322 HD13 -0.02 0.06 -0.05 -0.04 0.93 0.88 3il5A1 LEU 322 HD23 -0.01 0.02 -0.04 -0.04 0.89 0.82 3il5A1 LEU 323 H -0.07 0.70 0.35 -0.55 8.37 8.79 3il5A1 LEU 323 HA -0.14 0.14 1.28 -0.75 4.35 4.88 3il5A1 LEU 323 HB2 -0.54 0.07 -0.07 -0.04 1.64 1.06 3il5A1 LEU 323 HB3 -0.57 -0.10 -0.14 -0.04 1.64 0.78 3il5A1 LEU 323 HG -0.15 0.04 -0.06 -0.04 1.64 1.43 3il5A1 LEU 323 HD13 -0.13 0.00 -0.39 -0.04 0.93 0.37 3il5A1 LEU 323 HD23 -0.41 -0.03 -0.14 -0.04 0.89 0.26 3il5A1 THR 324 H -0.12 0.84 0.38 -0.55 8.28 8.83 3il5A1 THR 324 HA -0.06 0.22 0.96 -0.75 4.39 4.75 3il5A1 THR 324 HB -0.10 0.00 0.03 -0.04 4.32 4.21 3il5A1 THR 324 HG23 -0.28 0.02 0.20 -0.04 1.22 1.12 3il5A1 LEU 325 H -0.02 0.46 0.05 -0.55 8.37 8.32 3il5A1 LEU 325 HA 0.02 0.13 0.08 -0.75 4.35 3.83 3il5A1 LEU 325 HB2 -0.00 0.19 0.06 -0.04 1.64 1.85 3il5A1 LEU 325 HB3 0.01 -0.05 0.12 -0.04 1.64 1.68 3il5A1 LEU 325 HG 0.01 -0.02 -0.10 -0.04 1.64 1.49 3il5A1 LEU 325 HD13 -0.01 0.01 -0.14 -0.04 0.93 0.74 3il5A1 LEU 325 HD23 -0.01 0.01 -0.16 -0.04 0.89 0.68