============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TYR 11 0.840 22.891 25.499-344.178 -99.200 -91.000 HIS 15 0.900 34.018 32.262-343.347 -99.200 -91.000 TRP 32 1.040 47.757 23.169-328.456 -99.200 -91.000 TRP6 32 1.020 49.065 22.225-326.735 -99.200 -91.000 PHE 56 1.000 13.482 26.797-344.174 -99.200 -91.000 HIS 83 0.900 16.153 31.237-332.211 -99.200 -91.000 HIS 85 0.900 14.323 36.843-332.095 -99.200 -91.000 TYR 87 0.840 8.854 35.809-325.288 -99.200 -91.000 PHE 106 1.000 9.097 20.928-326.909 -99.200 -91.000 PHE 114 1.000 19.391 14.454-332.876 -99.200 -91.000 TYR 116 0.840 18.724 15.308-321.600 -99.200 -91.000 PHE 124 1.000 5.394 15.027-326.866 -99.200 -91.000 PHE 156 1.000 32.695 25.005-328.011 -99.200 -91.000 HIS 177 0.900 19.567 3.391-321.764 -99.200 -91.000 HIS 179 0.900 21.871 8.416-316.765 -99.200 -91.000 TYR 202 0.840 32.492 36.949-325.643 -99.200 -91.000 PHE 211 1.000 39.648 14.086-322.960 -99.200 -91.000 TRP 238 1.040 27.392 2.053-339.298 -99.200 -91.000 TRP6 238 1.020 29.367 3.021-340.125 -99.200 -91.000 HIS 242 0.900 29.291 16.739-328.550 -99.200 -91.000 TYR 270 0.840 30.903 19.382-341.452 -99.200 -91.000 PHE 302 1.000 29.876 14.909-320.109 -99.200 -91.000 TRP 306 1.040 29.218 18.303-315.154 -99.200 -91.000 TRP6 306 1.020 30.686 19.132-316.797 -99.200 -91.000 TRP 308 1.040 25.798 10.894-318.911 -99.200 -91.000 TRP6 308 1.020 25.907 12.076-316.875 -99.200 -91.000 PHE 315 1.000 18.675 4.325-341.660 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3il3A1 MET 1 HA 0.00 -0.06 0.16 -0.75 4.52 3.86 3il3A1 MET 1 HB2 0.01 0.16 -0.02 -0.04 2.15 2.25 3il3A1 MET 1 HB3 0.01 -0.19 0.12 -0.04 2.03 1.93 3il3A1 MET 1 HG2 0.01 -0.05 0.02 -0.04 2.63 2.57 3il3A1 MET 1 HG3 0.00 -0.05 0.01 -0.04 2.56 2.48 3il3A1 MET 1 HE3 0.00 -0.02 0.00 -0.04 2.10 2.05 3il3A1 ASN 2 H 0.01 0.17 0.27 -0.55 8.53 8.43 3il3A1 ASN 2 HA 0.01 0.14 0.89 -0.75 4.76 5.05 3il3A1 ASN 2 HB2 0.01 0.24 -0.00 -0.04 2.88 3.09 3il3A1 ASN 2 HB3 0.02 -0.19 -0.05 -0.04 2.79 2.53 3il3A1 ASN 2 HD21 0.01 -0.14 -0.12 -0.04 7.03 6.74 3il3A1 ASN 2 HD22 0.01 1.09 0.01 -0.04 7.74 8.81 3il3A1 SER 3 H 0.02 0.17 0.14 -0.55 8.46 8.25 3il3A1 SER 3 HA 0.03 0.22 0.64 -0.75 4.49 4.63 3il3A1 SER 3 HB2 0.02 -0.03 0.14 -0.04 3.95 4.05 3il3A1 SER 3 HB3 0.03 -0.08 -0.06 -0.04 3.93 3.77 3il3A1 ARG 4 H 0.03 0.65 0.26 -0.55 8.46 8.84 3il3A1 ARG 4 HA 0.05 0.07 0.92 -0.75 4.34 4.63 3il3A1 ARG 4 HB2 0.02 0.07 -0.07 -0.04 1.90 1.88 3il3A1 ARG 4 HB3 0.02 0.05 -0.30 -0.04 1.80 1.52 3il3A1 ARG 4 HG2 0.01 0.05 -0.17 -0.04 1.67 1.52 3il3A1 ARG 4 HG3 0.01 0.05 -0.75 -0.04 1.67 0.94 3il3A1 ARG 4 HD2 -0.03 0.03 -0.10 -0.04 3.22 3.07 3il3A1 ARG 4 HD3 -0.02 -0.08 -0.11 -0.04 3.22 2.97 3il3A1 ILE 5 H 0.11 0.14 0.04 -0.55 8.25 7.98 3il3A1 ILE 5 HA 0.10 0.05 0.40 -0.75 4.18 3.98 3il3A1 ILE 5 HB 0.35 -0.02 0.07 -0.04 1.89 2.25 3il3A1 ILE 5 HG12 0.12 -0.02 -0.11 -0.04 1.49 1.45 3il3A1 ILE 5 HG13 0.16 0.01 -0.07 -0.04 1.21 1.27 3il3A1 ILE 5 HG23 0.20 0.01 -0.23 -0.04 0.93 0.87 3il3A1 ILE 5 HD13 0.11 -0.01 -0.13 -0.04 0.88 0.81 3il3A1 LEU 6 H 0.06 0.63 0.47 -0.55 8.37 8.98 3il3A1 LEU 6 HA 0.01 0.10 0.68 -0.75 4.35 4.40 3il3A1 LEU 6 HB2 0.02 0.04 -0.03 -0.04 1.64 1.64 3il3A1 LEU 6 HB3 0.03 -0.03 0.11 -0.04 1.64 1.70 3il3A1 LEU 6 HG 0.01 0.00 0.05 -0.04 1.64 1.66 3il3A1 LEU 6 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 3il3A1 LEU 6 HD23 0.01 -0.00 -0.09 -0.04 0.89 0.77 3il3A1 SER 7 H 0.07 0.29 0.31 -0.55 8.46 8.58 3il3A1 SER 7 HA 0.08 0.15 0.70 -0.75 4.49 4.67 3il3A1 SER 7 HB2 0.03 0.12 -0.10 -0.04 3.95 3.95 3il3A1 SER 7 HB3 0.03 -0.08 0.02 -0.04 3.93 3.85 3il3A1 THR 8 H 0.03 0.31 0.27 -0.55 8.28 8.34 3il3A1 THR 8 HA 0.01 0.22 1.11 -0.75 4.39 4.98 3il3A1 THR 8 HB -0.04 0.01 0.16 -0.04 4.32 4.41 3il3A1 THR 8 HG23 0.02 -0.02 -0.23 -0.04 1.22 0.94 3il3A1 GLY 9 H -0.04 0.60 0.46 -0.55 8.43 8.90 3il3A1 GLY 9 HA2 -0.03 0.13 0.62 -0.51 4.01 4.22 3il3A1 GLY 9 HA3 -0.03 0.14 0.38 -0.51 4.01 3.98 3il3A1 SER 10 H -0.02 0.33 0.24 -0.55 8.46 8.46 3il3A1 SER 10 HA -0.03 0.04 0.72 -0.75 4.49 4.47 3il3A1 SER 10 HB2 -0.07 0.05 0.21 -0.04 3.95 4.09 3il3A1 SER 10 HB3 -0.07 0.07 -0.16 -0.04 3.93 3.73 3il3A1 TYR 11 H 0.01 0.72 0.36 -0.55 8.29 8.83 3il3A1 TYR 11 HA -0.09 0.17 0.66 -0.75 4.56 4.55 3il3A1 TYR 11 HB2 -0.08 0.11 -0.23 -0.04 3.06 2.82 3il3A1 TYR 11 HB3 -0.07 -0.09 -0.03 -0.04 2.98 2.75 3il3A1 TYR 11 HD2 -0.05 -0.03 -0.14 -0.04 7.15 6.89 3il3A1 TYR 11 HE2 -0.02 -0.05 -0.14 -0.04 6.85 6.61 3il3A1 LEU 12 H -0.76 0.29 0.13 -0.55 8.37 7.49 3il3A1 LEU 12 HA -0.36 0.08 0.86 -0.75 4.35 4.18 3il3A1 LEU 12 HB2 -0.42 0.01 0.04 -0.04 1.64 1.23 3il3A1 LEU 12 HB3 -0.40 0.15 0.05 -0.04 1.64 1.39 3il3A1 LEU 12 HG -1.47 0.04 -0.03 -0.04 1.64 0.14 3il3A1 LEU 12 HD13 -0.41 0.09 0.17 -0.04 0.93 0.74 3il3A1 LEU 12 HD23 -0.37 -0.08 -0.33 -0.04 0.89 0.08 3il3A1 PRO 13 HA -0.02 -0.00 0.39 -0.51 4.44 4.30 3il3A1 PRO 13 HB2 0.03 0.15 -0.54 -0.04 2.28 1.89 3il3A1 PRO 13 HB3 0.08 -0.13 -0.05 -0.04 2.02 1.88 3il3A1 PRO 13 HG2 0.04 -0.04 -0.22 -0.04 2.03 1.77 3il3A1 PRO 13 HG3 0.11 -0.04 -0.05 -0.04 2.03 2.00 3il3A1 PRO 13 HD2 -0.11 0.23 -0.01 -0.04 3.68 3.74 3il3A1 PRO 13 HD3 -0.09 0.07 -0.02 -0.04 3.65 3.58 3il3A1 SER 14 H 0.03 0.01 0.15 -0.55 8.46 8.10 3il3A1 SER 14 HA -0.06 0.22 0.37 -0.75 4.49 4.26 3il3A1 SER 14 HB2 0.00 0.04 0.06 -0.04 3.95 4.01 3il3A1 SER 14 HB3 -0.00 0.02 0.08 -0.04 3.93 3.99 3il3A1 HIS 15 H 0.13 -0.04 -0.06 -0.55 8.41 7.89 3il3A1 HIS 15 HA 0.01 0.04 0.51 -0.75 4.63 4.43 3il3A1 HIS 15 HB2 0.02 -0.08 0.10 -0.04 3.26 3.26 3il3A1 HIS 15 HB3 0.02 0.32 0.12 -0.04 3.20 3.62 3il3A1 HIS 15 HD2 0.02 -0.04 0.05 -0.04 6.97 6.94 3il3A1 HIS 15 HE1 0.02 -0.04 -0.05 -0.04 7.75 7.64 3il3A1 ILE 16 H -0.49 0.11 0.24 -0.55 8.25 7.56 3il3A1 ILE 16 HA -0.04 0.31 1.04 -0.75 4.18 4.74 3il3A1 ILE 16 HB -0.15 -0.07 0.13 -0.04 1.89 1.76 3il3A1 ILE 16 HG12 -0.01 0.09 -0.08 -0.04 1.49 1.45 3il3A1 ILE 16 HG13 -0.06 0.14 -0.07 -0.04 1.21 1.18 3il3A1 ILE 16 HG23 -0.04 -0.02 -0.20 -0.04 0.93 0.63 3il3A1 ILE 16 HD13 -0.02 -0.02 -0.02 -0.04 0.88 0.77 3il3A1 ARG 17 H 0.02 0.74 0.28 -0.55 8.46 8.95 3il3A1 ARG 17 HA 0.02 0.12 0.91 -0.75 4.34 4.63 3il3A1 ARG 17 HB2 0.13 0.01 -0.11 -0.04 1.90 1.89 3il3A1 ARG 17 HB3 0.07 -0.02 0.03 -0.04 1.80 1.83 3il3A1 ARG 17 HG2 0.06 0.03 -0.19 -0.04 1.67 1.52 3il3A1 ARG 17 HG3 0.06 -0.08 -0.03 -0.04 1.67 1.58 3il3A1 ARG 17 HD2 0.07 0.01 -0.10 -0.04 3.22 3.17 3il3A1 ARG 17 HD3 0.13 0.00 -0.08 -0.04 3.22 3.24 3il3A1 THR 18 H 0.01 0.10 0.16 -0.55 8.28 8.00 3il3A1 THR 18 HA 0.01 0.38 0.86 -0.75 4.39 4.88 3il3A1 THR 18 HB 0.00 -0.08 0.18 -0.04 4.32 4.38 3il3A1 THR 18 HG23 -0.02 0.06 -0.06 -0.04 1.22 1.16 3il3A1 ASN 19 H 0.01 0.62 0.31 -0.55 8.53 8.92 3il3A1 ASN 19 HA 0.03 0.11 0.44 -0.75 4.76 4.58 3il3A1 ASN 19 HB2 0.02 -0.03 0.20 -0.04 2.88 3.02 3il3A1 ASN 19 HB3 0.03 -0.12 0.08 -0.04 2.79 2.74 3il3A1 ASN 19 HD21 0.01 0.44 0.24 -0.04 7.03 7.67 3il3A1 ASN 19 HD22 0.02 -0.15 0.18 -0.04 7.74 7.76 3il3A1 ALA 20 H 0.01 0.10 -0.24 -0.55 8.40 7.72 3il3A1 ALA 20 HA 0.02 0.08 0.45 -0.75 4.34 4.14 3il3A1 ALA 20 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 3il3A1 ASP 21 H 0.02 0.01 -0.09 -0.55 8.40 7.79 3il3A1 ASP 21 HA 0.02 0.09 0.43 -0.75 4.63 4.41 3il3A1 ASP 21 HB2 0.03 0.08 0.15 -0.04 2.71 2.93 3il3A1 ASP 21 HB3 0.05 0.07 0.05 -0.04 2.70 2.83 3il3A1 LEU 22 H 0.03 0.39 -0.48 -0.55 8.37 7.76 3il3A1 LEU 22 HA 0.03 0.06 0.31 -0.75 4.35 3.99 3il3A1 LEU 22 HB2 0.04 0.11 0.07 -0.04 1.64 1.82 3il3A1 LEU 22 HB3 0.04 -0.07 -0.12 -0.04 1.64 1.45 3il3A1 LEU 22 HG 0.04 0.07 -0.18 -0.04 1.64 1.52 3il3A1 LEU 22 HD13 0.05 -0.01 -0.19 -0.04 0.93 0.74 3il3A1 LEU 22 HD23 0.04 0.01 -0.17 -0.04 0.89 0.72 3il3A1 GLU 23 H 0.02 0.36 -0.18 -0.55 8.60 8.25 3il3A1 GLU 23 HA 0.01 0.12 0.54 -0.75 4.29 4.21 3il3A1 GLU 23 HB2 0.02 0.15 0.20 -0.04 2.09 2.41 3il3A1 GLU 23 HB3 0.01 -0.02 0.15 -0.04 1.99 2.09 3il3A1 GLU 23 HG2 0.02 0.30 0.12 -0.04 2.34 2.75 3il3A1 GLU 23 HG3 0.03 0.17 0.02 -0.04 2.34 2.52 3il3A1 LYS 24 H 0.02 0.31 -0.55 -0.55 8.42 7.64 3il3A1 LYS 24 HA 0.01 0.12 0.76 -0.75 4.32 4.45 3il3A1 LYS 24 HB2 0.02 0.15 0.08 -0.04 1.87 2.08 3il3A1 LYS 24 HB3 0.01 -0.05 0.15 -0.04 1.79 1.86 3il3A1 LYS 24 HG2 0.01 -0.02 -0.04 -0.04 1.46 1.37 3il3A1 LYS 24 HG3 0.01 0.09 0.00 -0.04 1.46 1.53 3il3A1 LYS 24 HD2 0.02 -0.00 0.03 -0.04 1.69 1.69 3il3A1 LYS 24 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 3il3A1 LYS 24 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 3il3A1 LYS 24 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 3il3A1 MET 25 H 0.01 0.46 -0.28 -0.55 8.47 8.12 3il3A1 MET 25 HA 0.00 0.16 0.96 -0.75 4.52 4.89 3il3A1 MET 25 HB2 0.02 0.00 0.11 -0.04 2.15 2.24 3il3A1 MET 25 HB3 0.01 0.01 0.09 -0.04 2.03 2.09 3il3A1 MET 25 HG2 0.02 -0.01 -0.06 -0.04 2.63 2.54 3il3A1 MET 25 HG3 0.02 0.23 -0.06 -0.04 2.56 2.71 3il3A1 MET 25 HE3 0.01 -0.00 -0.02 -0.04 2.10 2.05 3il3A1 VAL 26 H 0.00 0.52 0.18 -0.55 8.24 8.39 3il3A1 VAL 26 HA -0.01 0.15 0.69 -0.75 4.13 4.20 3il3A1 VAL 26 HB -0.01 -0.09 -0.05 -0.04 2.12 1.92 3il3A1 VAL 26 HG13 -0.00 -0.00 -0.32 -0.04 0.97 0.60 3il3A1 VAL 26 HG23 0.01 -0.02 -0.19 -0.04 0.95 0.71 3il3A1 ASP 27 H -0.03 0.13 0.10 -0.55 8.40 8.05 3il3A1 ASP 27 HA -0.03 0.17 0.61 -0.75 4.63 4.62 3il3A1 ASP 27 HB2 -0.04 0.02 0.16 -0.04 2.71 2.81 3il3A1 ASP 27 HB3 -0.06 -0.05 0.25 -0.04 2.70 2.80 3il3A1 THR 28 H -0.02 0.69 0.27 -0.55 8.28 8.67 3il3A1 THR 28 HA -0.10 0.12 0.67 -0.75 4.39 4.33 3il3A1 THR 28 HB -0.01 0.01 -0.23 -0.04 4.32 4.05 3il3A1 THR 28 HG23 0.03 0.03 -0.31 -0.04 1.22 0.94 3il3A1 SER 29 H 0.09 0.17 0.16 -0.55 8.46 8.34 3il3A1 SER 29 HA 0.04 0.29 0.94 -0.75 4.49 5.01 3il3A1 SER 29 HB2 0.06 0.04 0.12 -0.04 3.95 4.12 3il3A1 SER 29 HB3 0.04 0.13 -0.08 -0.04 3.93 3.98 3il3A1 ASP 30 H 0.05 0.25 0.14 -0.55 8.40 8.28 3il3A1 ASP 30 HA 0.05 0.10 0.46 -0.75 4.63 4.49 3il3A1 ASP 30 HB2 0.03 0.03 0.10 -0.04 2.71 2.82 3il3A1 ASP 30 HB3 0.03 -0.03 0.17 -0.04 2.70 2.83 3il3A1 GLU 31 H 0.07 0.12 -0.10 -0.55 8.60 8.14 3il3A1 GLU 31 HA 0.02 0.09 0.18 -0.75 4.29 3.83 3il3A1 GLU 31 HB2 0.04 0.03 0.09 -0.04 2.09 2.21 3il3A1 GLU 31 HB3 0.09 -0.01 0.03 -0.04 1.99 2.06 3il3A1 GLU 31 HG2 0.02 -0.01 -0.12 -0.04 2.34 2.19 3il3A1 GLU 31 HG3 0.01 0.03 0.02 -0.04 2.34 2.36 3il3A1 TRP 32 H 0.25 0.04 -0.27 -0.55 7.97 7.44 3il3A1 TRP 32 HA -0.02 0.08 0.41 -0.75 4.62 4.34 3il3A1 TRP 32 HB2 -0.01 0.01 0.09 -0.04 3.23 3.28 3il3A1 TRP 32 HB3 -0.01 -0.04 0.14 -0.04 3.23 3.28 3il3A1 TRP 32 HD1 -0.01 0.03 -0.24 -0.04 7.22 6.96 3il3A1 TRP 32 HE1 -0.01 0.03 -0.06 -0.04 10.20 10.12 3il3A1 TRP 32 HE3 -0.02 -0.02 0.01 -0.04 7.59 7.53 3il3A1 TRP 32 HZ2 -0.02 -0.01 -0.01 -0.04 7.44 7.36 3il3A1 TRP 32 HZ3 -0.02 0.02 -0.00 -0.04 7.13 7.08 3il3A1 TRP 32 HH2 -0.03 0.01 -0.00 -0.04 7.19 7.13 3il3A1 ILE 33 H 0.21 0.48 -0.09 -0.55 8.25 8.31 3il3A1 ILE 33 HA 0.04 0.02 0.47 -0.75 4.18 3.96 3il3A1 ILE 33 HB 0.06 0.15 0.26 -0.04 1.89 2.32 3il3A1 ILE 33 HG12 0.19 -0.05 0.02 -0.04 1.49 1.61 3il3A1 ILE 33 HG13 0.17 0.23 0.09 -0.04 1.21 1.66 3il3A1 ILE 33 HG23 0.03 0.01 -0.07 -0.04 0.93 0.85 3il3A1 ILE 33 HD13 0.07 -0.02 -0.06 -0.04 0.88 0.83 3il3A1 VAL 34 H -0.01 0.55 -0.04 -0.55 8.24 8.19 3il3A1 VAL 34 HA -0.05 -0.01 0.28 -0.75 4.13 3.60 3il3A1 VAL 34 HB -0.03 0.02 0.04 -0.04 2.12 2.11 3il3A1 VAL 34 HG13 -0.04 -0.00 -0.13 -0.04 0.97 0.76 3il3A1 VAL 34 HG23 -0.01 0.09 -0.01 -0.04 0.95 0.98 3il3A1 THR 35 H -0.14 0.51 -0.14 -0.55 8.28 7.96 3il3A1 THR 35 HA -0.11 0.08 0.43 -0.75 4.39 4.03 3il3A1 THR 35 HB -0.27 0.02 0.06 -0.04 4.32 4.08 3il3A1 THR 35 HG23 -0.12 -0.01 -0.00 -0.04 1.22 1.04 3il3A1 ARG 36 H -0.36 0.37 -0.14 -0.55 8.46 7.78 3il3A1 ARG 36 HA -0.34 0.09 0.51 -0.75 4.34 3.84 3il3A1 ARG 36 HB2 -0.53 0.11 0.14 -0.04 1.90 1.57 3il3A1 ARG 36 HB3 -0.43 -0.08 0.07 -0.04 1.80 1.32 3il3A1 ARG 36 HG2 -1.18 0.03 0.12 -0.04 1.67 0.59 3il3A1 ARG 36 HG3 -2.38 -0.06 0.05 -0.04 1.67 -0.76 3il3A1 ARG 36 HD2 -0.56 0.02 -0.04 -0.04 3.22 2.60 3il3A1 ARG 36 HD3 -1.14 -0.02 -0.01 -0.04 3.22 2.01 3il3A1 SER 37 H -0.15 0.25 -0.10 -0.55 8.46 7.90 3il3A1 SER 37 HA -0.06 0.09 1.04 -0.75 4.49 4.80 3il3A1 SER 37 HB2 -0.05 0.01 0.13 -0.04 3.95 3.99 3il3A1 SER 37 HB3 -0.07 0.01 -0.02 -0.04 3.93 3.82 3il3A1 GLY 38 H -0.08 0.24 0.12 -0.55 8.43 8.16 3il3A1 GLY 38 HA2 -0.06 0.23 0.40 -0.51 4.01 4.07 3il3A1 GLY 38 HA3 -0.05 -0.01 0.72 -0.51 4.01 4.16 3il3A1 ILE 39 H -0.05 0.10 -0.13 -0.55 8.25 7.63 3il3A1 ILE 39 HA -0.04 0.12 0.69 -0.75 4.18 4.19 3il3A1 ILE 39 HB -0.03 -0.00 0.02 -0.04 1.89 1.84 3il3A1 ILE 39 HG12 -0.04 0.17 -0.13 -0.04 1.49 1.44 3il3A1 ILE 39 HG13 -0.05 -0.12 -0.29 -0.04 1.21 0.71 3il3A1 ILE 39 HG23 -0.01 0.03 -0.28 -0.04 0.93 0.63 3il3A1 ILE 39 HD13 -0.07 0.02 0.04 -0.04 0.88 0.83 3il3A1 ARG 40 H -0.03 0.55 0.42 -0.55 8.46 8.84 3il3A1 ARG 40 HA -0.01 0.06 0.97 -0.75 4.34 4.60 3il3A1 ARG 40 HB2 -0.04 0.25 0.20 -0.04 1.90 2.27 3il3A1 ARG 40 HB3 -0.02 -0.11 0.09 -0.04 1.80 1.72 3il3A1 ARG 40 HG2 -0.02 -0.07 -0.03 -0.04 1.67 1.51 3il3A1 ARG 40 HG3 -0.03 0.00 -0.22 -0.04 1.67 1.38 3il3A1 ARG 40 HD2 -0.04 0.04 -0.01 -0.04 3.22 3.17 3il3A1 ARG 40 HD3 -0.03 -0.03 -0.01 -0.04 3.22 3.12 3il3A1 GLU 41 H -0.02 0.47 0.26 -0.55 8.60 8.77 3il3A1 GLU 41 HA 0.02 0.09 0.42 -0.75 4.29 4.06 3il3A1 GLU 41 HB2 0.01 0.09 0.05 -0.04 2.09 2.20 3il3A1 GLU 41 HB3 -0.00 -0.06 -0.07 -0.04 1.99 1.81 3il3A1 GLU 41 HG2 -0.02 -0.03 0.05 -0.04 2.34 2.30 3il3A1 GLU 41 HG3 0.01 0.15 -0.18 -0.04 2.34 2.28 3il3A1 ARG 42 H 0.04 0.51 0.27 -0.55 8.46 8.73 3il3A1 ARG 42 HA 0.10 0.15 0.55 -0.75 4.34 4.39 3il3A1 ARG 42 HB2 0.08 -0.03 -0.18 -0.04 1.90 1.73 3il3A1 ARG 42 HB3 0.08 0.01 -0.22 -0.04 1.80 1.64 3il3A1 ARG 42 HG2 0.06 0.07 -0.48 -0.04 1.67 1.28 3il3A1 ARG 42 HG3 0.04 -0.13 -0.80 -0.04 1.67 0.74 3il3A1 ARG 42 HD2 0.06 -0.09 -0.10 -0.04 3.22 3.05 3il3A1 ARG 42 HD3 0.07 0.12 -0.18 -0.04 3.22 3.19 3il3A1 ARG 43 H 0.08 0.17 0.22 -0.55 8.46 8.38 3il3A1 ARG 43 HA 0.05 0.34 0.99 -0.75 4.34 4.96 3il3A1 ARG 43 HB2 -0.06 0.00 0.25 -0.04 1.90 2.05 3il3A1 ARG 43 HB3 -0.06 0.08 0.00 -0.04 1.80 1.78 3il3A1 ARG 43 HG2 0.15 0.00 -0.02 -0.04 1.67 1.76 3il3A1 ARG 43 HG3 -0.19 -0.06 -0.01 -0.04 1.67 1.37 3il3A1 ARG 43 HD2 -0.02 0.24 -0.13 -0.04 3.22 3.27 3il3A1 ARG 43 HD3 0.04 -0.00 -0.13 -0.04 3.22 3.09 3il3A1 ILE 44 H 0.12 0.77 0.08 -0.55 8.25 8.66 3il3A1 ILE 44 HA 0.08 0.01 0.90 -0.75 4.18 4.42 3il3A1 ILE 44 HB 0.30 -0.00 -0.04 -0.04 1.89 2.10 3il3A1 ILE 44 HG12 0.15 -0.00 -0.43 -0.04 1.49 1.16 3il3A1 ILE 44 HG13 0.17 0.02 -0.20 -0.04 1.21 1.16 3il3A1 ILE 44 HG23 0.02 0.04 -0.14 -0.04 0.93 0.81 3il3A1 ILE 44 HD13 0.09 0.04 -0.20 -0.04 0.88 0.76 3il3A1 ALA 45 H 0.06 0.03 0.07 -0.55 8.40 8.01 3il3A1 ALA 45 HA 0.08 -0.07 0.30 -0.75 4.34 3.90 3il3A1 ALA 45 HB3 0.06 -0.00 0.04 -0.04 1.41 1.47 3il3A1 ALA 46 H 0.07 -0.01 0.16 -0.55 8.40 8.07 3il3A1 ALA 46 HA -0.00 0.26 0.73 -0.75 4.34 4.58 3il3A1 ALA 46 HB3 0.04 -0.01 0.13 -0.04 1.41 1.53 3il3A1 GLU 47 H -0.00 0.18 0.16 -0.55 8.60 8.40 3il3A1 GLU 47 HA 0.00 0.14 0.38 -0.75 4.29 4.06 3il3A1 GLU 47 HB2 -0.01 0.02 0.15 -0.04 2.09 2.22 3il3A1 GLU 47 HB3 0.00 -0.02 0.09 -0.04 1.99 2.02 3il3A1 GLU 47 HG2 0.00 0.02 -0.03 -0.04 2.34 2.29 3il3A1 GLU 47 HG3 -0.00 0.03 0.08 -0.04 2.34 2.40 3il3A1 ASP 48 H 0.02 -0.05 -0.36 -0.55 8.40 7.46 3il3A1 ASP 48 HA 0.02 0.23 0.49 -0.75 4.63 4.62 3il3A1 ASP 48 HB2 0.01 0.05 0.11 -0.04 2.71 2.84 3il3A1 ASP 48 HB3 0.01 0.01 -0.00 -0.04 2.70 2.68 3il3A1 GLU 49 H 0.04 0.40 -0.37 -0.55 8.60 8.12 3il3A1 GLU 49 HA 0.03 0.17 0.95 -0.75 4.29 4.69 3il3A1 GLU 49 HB2 0.07 0.01 0.07 -0.04 2.09 2.20 3il3A1 GLU 49 HB3 0.07 -0.06 0.05 -0.04 1.99 2.02 3il3A1 GLU 49 HG2 0.04 0.09 -0.07 -0.04 2.34 2.36 3il3A1 GLU 49 HG3 0.06 -0.06 -0.20 -0.04 2.34 2.09 3il3A1 THR 50 H 0.05 0.05 0.24 -0.55 8.28 8.07 3il3A1 THR 50 HA 0.07 0.34 0.74 -0.75 4.39 4.79 3il3A1 THR 50 HB 0.13 -0.05 0.18 -0.04 4.32 4.55 3il3A1 THR 50 HG23 0.05 0.10 -0.28 -0.04 1.22 1.05 3il3A1 VAL 51 H 0.17 0.26 0.11 -0.55 8.24 8.24 3il3A1 VAL 51 HA 0.07 0.10 0.18 -0.75 4.13 3.72 3il3A1 VAL 51 HB 0.04 0.11 -0.16 -0.04 2.12 2.07 3il3A1 VAL 51 HG13 0.10 -0.01 -0.20 -0.04 0.97 0.83 3il3A1 VAL 51 HG23 0.07 -0.03 -0.14 -0.04 0.95 0.81 3il3A1 ALA 52 H 0.12 -0.00 -0.47 -0.55 8.40 7.50 3il3A1 ALA 52 HA -0.05 0.16 0.50 -0.75 4.34 4.20 3il3A1 ALA 52 HB3 0.01 0.02 -0.03 -0.04 1.41 1.37 3il3A1 THR 53 H 0.04 0.01 -0.09 -0.55 8.28 7.70 3il3A1 THR 53 HA 0.10 0.18 0.27 -0.75 4.39 4.18 3il3A1 THR 53 HB 0.02 0.14 0.06 -0.04 4.32 4.50 3il3A1 THR 53 HG23 0.02 0.01 0.16 -0.04 1.22 1.37 3il3A1 MET 54 H 0.02 0.34 -0.09 -0.55 8.47 8.19 3il3A1 MET 54 HA -0.28 0.07 0.29 -0.75 4.52 3.84 3il3A1 MET 54 HB2 0.07 -0.03 -0.03 -0.04 2.15 2.12 3il3A1 MET 54 HB3 0.19 0.03 -0.12 -0.04 2.03 2.10 3il3A1 MET 54 HG2 0.17 -0.02 -0.04 -0.04 2.63 2.69 3il3A1 MET 54 HG3 0.09 0.19 -0.05 -0.04 2.56 2.74 3il3A1 MET 54 HE3 0.07 0.01 -0.10 -0.04 2.10 2.04 3il3A1 GLY 55 H 0.02 0.35 -0.29 -0.55 8.43 7.96 3il3A1 GLY 55 HA2 0.00 -0.04 0.18 -0.51 4.01 3.65 3il3A1 GLY 55 HA3 0.01 0.07 0.17 -0.51 4.01 3.75 3il3A1 PHE 56 H 0.10 0.24 -0.92 -0.55 8.34 7.20 3il3A1 PHE 56 HA -0.06 0.03 0.45 -0.75 4.62 4.28 3il3A1 PHE 56 HB2 -0.07 -0.03 0.03 -0.04 3.15 3.04 3il3A1 PHE 56 HB3 -0.10 0.19 0.28 -0.04 3.06 3.39 3il3A1 PHE 56 HD2 -0.08 -0.04 -0.05 -0.04 7.28 7.07 3il3A1 PHE 56 HE2 -0.05 0.02 -0.17 -0.04 7.38 7.14 3il3A1 PHE 56 HZ -0.04 0.07 -0.08 -0.04 7.32 7.23 3il3A1 GLU 57 H -0.24 0.64 0.10 -0.55 8.60 8.56 3il3A1 GLU 57 HA -0.59 0.04 0.35 -0.75 4.29 3.33 3il3A1 GLU 57 HB2 -0.52 0.02 0.10 -0.04 2.09 1.66 3il3A1 GLU 57 HB3 -0.33 0.00 -0.03 -0.04 1.99 1.59 3il3A1 GLU 57 HG2 -0.49 0.17 -0.03 -0.04 2.34 1.96 3il3A1 GLU 57 HG3 -1.31 -0.08 -0.06 -0.04 2.34 0.84 3il3A1 ALA 58 H -0.10 0.59 -0.29 -0.55 8.40 8.05 3il3A1 ALA 58 HA -0.02 0.03 -0.00 -0.75 4.34 3.59 3il3A1 ALA 58 HB3 -0.01 0.01 -0.38 -0.04 1.41 1.00 3il3A1 ALA 59 H -0.09 0.46 -0.49 -0.55 8.40 7.73 3il3A1 ALA 59 HA -0.04 -0.02 0.31 -0.75 4.34 3.84 3il3A1 ALA 59 HB3 -0.01 0.03 -0.05 -0.04 1.41 1.34 3il3A1 LYS 60 H -0.27 0.62 -0.11 -0.55 8.42 8.10 3il3A1 LYS 60 HA -0.12 0.05 0.41 -0.75 4.32 3.90 3il3A1 LYS 60 HB2 -0.68 0.11 0.08 -0.04 1.87 1.34 3il3A1 LYS 60 HB3 -0.29 0.05 0.05 -0.04 1.79 1.56 3il3A1 LYS 60 HG2 -0.15 -0.01 -0.05 -0.04 1.46 1.21 3il3A1 LYS 60 HG3 -0.15 0.02 0.02 -0.04 1.46 1.32 3il3A1 LYS 60 HD2 -0.08 0.03 -0.04 -0.04 1.69 1.56 3il3A1 LYS 60 HD3 -1.05 -0.01 -0.09 -0.04 1.68 0.49 3il3A1 LYS 60 HE2 -0.24 0.01 -0.04 -0.04 2.99 2.69 3il3A1 LYS 60 HE3 -0.10 0.01 -0.04 -0.04 2.99 2.82 3il3A1 ASN 61 H -0.12 0.48 -0.30 -0.55 8.53 8.05 3il3A1 ASN 61 HA -0.05 0.05 0.44 -0.75 4.76 4.45 3il3A1 ASN 61 HB2 -0.05 0.08 0.19 -0.04 2.88 3.07 3il3A1 ASN 61 HB3 -0.03 0.00 0.08 -0.04 2.79 2.80 3il3A1 ASN 61 HD21 0.03 -0.07 0.01 -0.04 7.03 6.96 3il3A1 ASN 61 HD22 -0.00 0.00 0.07 -0.04 7.74 7.78 3il3A1 ALA 62 H -0.04 0.38 -0.14 -0.55 8.40 8.06 3il3A1 ALA 62 HA -0.01 0.23 0.23 -0.75 4.34 4.03 3il3A1 ALA 62 HB3 -0.01 -0.02 -0.25 -0.04 1.41 1.10 3il3A1 ILE 63 H -0.03 0.58 -0.41 -0.55 8.25 7.84 3il3A1 ILE 63 HA -0.00 0.02 0.63 -0.75 4.18 4.07 3il3A1 ILE 63 HB -0.02 0.08 0.05 -0.04 1.89 1.96 3il3A1 ILE 63 HG12 -0.00 -0.08 -0.18 -0.04 1.49 1.19 3il3A1 ILE 63 HG13 -0.01 0.25 -0.09 -0.04 1.21 1.32 3il3A1 ILE 63 HG23 0.00 -0.04 -0.24 -0.04 0.93 0.61 3il3A1 ILE 63 HD13 0.01 -0.03 -0.14 -0.04 0.88 0.68 3il3A1 GLU 64 H -0.03 0.78 0.07 -0.55 8.60 8.87 3il3A1 GLU 64 HA -0.01 0.00 0.42 -0.75 4.29 3.94 3il3A1 GLU 64 HB2 -0.03 0.04 0.25 -0.04 2.09 2.31 3il3A1 GLU 64 HB3 -0.02 -0.05 -0.01 -0.04 1.99 1.88 3il3A1 GLU 64 HG2 -0.02 -0.04 0.06 -0.04 2.34 2.30 3il3A1 GLU 64 HG3 -0.04 0.13 0.03 -0.04 2.34 2.42 3il3A1 ALA 65 H -0.01 0.32 -0.55 -0.55 8.40 7.62 3il3A1 ALA 65 HA 0.00 0.07 0.60 -0.75 4.34 4.26 3il3A1 ALA 65 HB3 0.01 -0.02 0.14 -0.04 1.41 1.50 3il3A1 ALA 66 H 0.01 0.36 0.09 -0.55 8.40 8.31 3il3A1 ALA 66 HA 0.01 0.05 0.35 -0.75 4.34 3.99 3il3A1 ALA 66 HB3 0.01 -0.03 0.09 -0.04 1.41 1.44 3il3A1 GLN 67 H 0.00 0.53 -0.79 -0.55 8.47 7.67 3il3A1 GLN 67 HA -0.00 0.05 0.21 -0.75 4.36 3.87 3il3A1 GLN 67 HB2 0.00 0.16 -0.33 -0.04 2.15 1.94 3il3A1 GLN 67 HB3 0.00 0.01 0.10 -0.04 2.02 2.10 3il3A1 GLN 67 HG2 0.00 -0.10 0.03 -0.04 2.40 2.29 3il3A1 GLN 67 HG3 0.00 -0.07 0.14 -0.04 2.39 2.42 3il3A1 GLN 67 HE21 -0.00 -0.04 0.10 -0.04 6.97 6.98 3il3A1 GLN 67 HE22 -0.00 -0.04 0.08 -0.04 7.69 7.69 3il3A1 ILE 68 H 0.00 -0.02 -0.70 -0.55 8.25 6.98 3il3A1 ILE 68 HA 0.00 0.09 0.31 -0.75 4.18 3.83 3il3A1 ILE 68 HB 0.01 -0.15 0.11 -0.04 1.89 1.82 3il3A1 ILE 68 HG12 0.01 -0.01 -0.13 -0.04 1.49 1.31 3il3A1 ILE 68 HG13 0.01 -0.00 -0.41 -0.04 1.21 0.76 3il3A1 ILE 68 HG23 0.00 0.06 -0.02 -0.04 0.93 0.93 3il3A1 ILE 68 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.73 3il3A1 ASN 69 H 0.01 0.09 0.12 -0.55 8.53 8.20 3il3A1 ASN 69 HA 0.01 0.27 0.68 -0.75 4.76 4.96 3il3A1 ASN 69 HB2 0.01 -0.00 0.06 -0.04 2.88 2.90 3il3A1 ASN 69 HB3 0.01 0.08 0.08 -0.04 2.79 2.91 3il3A1 ASN 69 HD21 0.01 0.06 -0.11 -0.04 7.03 6.94 3il3A1 ASN 69 HD22 0.01 0.05 -0.04 -0.04 7.74 7.71 3il3A1 PRO 70 HA 0.01 0.04 0.27 -0.51 4.44 4.25 3il3A1 PRO 70 HB2 0.02 0.05 -0.10 -0.04 2.28 2.20 3il3A1 PRO 70 HB3 0.03 0.03 0.05 -0.04 2.02 2.09 3il3A1 PRO 70 HG2 0.01 -0.00 0.04 -0.04 2.03 2.04 3il3A1 PRO 70 HG3 0.02 0.16 0.06 -0.04 2.03 2.23 3il3A1 PRO 70 HD2 0.01 0.06 0.21 -0.04 3.68 3.91 3il3A1 PRO 70 HD3 0.01 0.24 0.18 -0.04 3.65 4.04 3il3A1 GLN 71 H 0.01 0.09 -0.41 -0.55 8.47 7.61 3il3A1 GLN 71 HA 0.01 0.09 0.18 -0.75 4.36 3.88 3il3A1 GLN 71 HB2 0.01 0.00 -0.03 -0.04 2.15 2.09 3il3A1 GLN 71 HB3 0.01 0.00 0.09 -0.04 2.02 2.08 3il3A1 GLN 71 HG2 0.01 -0.01 0.04 -0.04 2.40 2.39 3il3A1 GLN 71 HG3 0.01 0.01 0.04 -0.04 2.39 2.41 3il3A1 GLN 71 HE21 0.00 0.54 0.42 -0.04 6.97 7.89 3il3A1 GLN 71 HE22 0.01 -0.01 0.05 -0.04 7.69 7.70 3il3A1 ASP 72 H 0.01 0.49 -0.55 -0.55 8.40 7.80 3il3A1 ASP 72 HA 0.01 0.07 0.43 -0.75 4.63 4.38 3il3A1 ASP 72 HB2 0.01 0.19 0.08 -0.04 2.71 2.95 3il3A1 ASP 72 HB3 0.01 -0.04 -0.05 -0.04 2.70 2.58 3il3A1 ILE 73 H 0.01 0.48 -0.22 -0.55 8.25 7.96 3il3A1 ILE 73 HA 0.00 -0.13 0.42 -0.75 4.18 3.72 3il3A1 ILE 73 HB 0.00 0.24 0.10 -0.04 1.89 2.19 3il3A1 ILE 73 HG12 0.00 -0.10 -0.12 -0.04 1.49 1.23 3il3A1 ILE 73 HG13 0.00 0.01 -0.07 -0.04 1.21 1.11 3il3A1 ILE 73 HG23 -0.01 -0.07 -0.31 -0.04 0.93 0.50 3il3A1 ILE 73 HD13 0.00 -0.01 -0.08 -0.04 0.88 0.75 3il3A1 GLU 74 H 0.01 0.09 0.12 -0.55 8.60 8.27 3il3A1 GLU 74 HA 0.01 0.21 0.72 -0.75 4.29 4.48 3il3A1 GLU 74 HB2 0.03 -0.04 0.29 -0.04 2.09 2.33 3il3A1 GLU 74 HB3 0.04 -0.01 0.03 -0.04 1.99 2.02 3il3A1 GLU 74 HG2 0.03 -0.00 0.04 -0.04 2.34 2.37 3il3A1 GLU 74 HG3 0.02 0.12 -0.11 -0.04 2.34 2.33 3il3A1 LEU 75 H -0.02 0.26 0.19 -0.55 8.37 8.25 3il3A1 LEU 75 HA -0.07 0.23 0.86 -0.75 4.35 4.62 3il3A1 LEU 75 HB2 -0.07 0.03 0.04 -0.04 1.64 1.60 3il3A1 LEU 75 HB3 -0.09 -0.06 0.19 -0.04 1.64 1.64 3il3A1 LEU 75 HG -0.27 -0.09 -0.20 -0.04 1.64 1.04 3il3A1 LEU 75 HD13 -0.27 0.06 0.04 -0.04 0.93 0.72 3il3A1 LEU 75 HD23 -0.56 -0.00 -0.09 -0.04 0.89 0.19 3il3A1 ILE 76 H -0.15 0.64 0.15 -0.55 8.25 8.33 3il3A1 ILE 76 HA -0.11 0.23 0.86 -0.75 4.18 4.41 3il3A1 ILE 76 HB -0.09 -0.07 -0.06 -0.04 1.89 1.64 3il3A1 ILE 76 HG12 -0.04 0.01 -0.11 -0.04 1.49 1.31 3il3A1 ILE 76 HG13 -0.04 0.01 -0.68 -0.04 1.21 0.45 3il3A1 ILE 76 HG23 -0.08 -0.02 -0.23 -0.04 0.93 0.55 3il3A1 ILE 76 HD13 -0.02 0.02 -0.20 -0.04 0.88 0.63 3il3A1 ILE 77 H -0.18 0.75 0.29 -0.55 8.25 8.56 3il3A1 ILE 77 HA -0.53 0.25 1.19 -0.75 4.18 4.35 3il3A1 ILE 77 HB -0.23 -0.04 0.15 -0.04 1.89 1.73 3il3A1 ILE 77 HG12 -1.18 0.05 -0.14 -0.04 1.49 0.17 3il3A1 ILE 77 HG13 -0.44 -0.05 -0.30 -0.04 1.21 0.38 3il3A1 ILE 77 HG23 -0.31 -0.01 -0.22 -0.04 0.93 0.34 3il3A1 ILE 77 HD13 -0.25 0.01 -0.12 -0.04 0.88 0.49 3il3A1 VAL 78 H -0.20 0.36 0.29 -0.55 8.24 8.13 3il3A1 VAL 78 HA -0.05 0.27 1.08 -0.75 4.13 4.68 3il3A1 VAL 78 HB -0.10 -0.17 0.10 -0.04 2.12 1.91 3il3A1 VAL 78 HG13 -0.05 -0.02 -0.27 -0.04 0.97 0.58 3il3A1 VAL 78 HG23 -0.08 0.02 -0.29 -0.04 0.95 0.56 3il3A1 ALA 79 H 0.03 0.94 0.34 -0.55 8.40 9.17 3il3A1 ALA 79 HA 0.02 0.21 0.92 -0.75 4.34 4.74 3il3A1 ALA 79 HB3 0.07 -0.04 -0.00 -0.04 1.41 1.40 3il3A1 THR 80 H 0.02 0.53 0.30 -0.55 8.28 8.59 3il3A1 THR 80 HA 0.04 0.09 0.81 -0.75 4.39 4.57 3il3A1 THR 80 HB 0.01 0.14 -0.14 -0.04 4.32 4.29 3il3A1 THR 80 HG23 0.01 0.00 -0.08 -0.04 1.22 1.10 3il3A1 THR 81 H 0.04 0.13 0.19 -0.55 8.28 8.10 3il3A1 THR 81 HA 0.03 0.24 0.63 -0.75 4.39 4.53 3il3A1 THR 81 HB -0.00 0.12 0.26 -0.04 4.32 4.66 3il3A1 THR 81 HG23 -0.00 -0.01 -0.02 -0.04 1.22 1.15 3il3A1 SER 82 H 0.06 0.00 0.11 -0.55 8.46 8.09 3il3A1 SER 82 HA 0.03 0.37 0.76 -0.75 4.49 4.89 3il3A1 SER 82 HB2 0.04 0.22 0.17 -0.04 3.95 4.34 3il3A1 SER 82 HB3 0.03 0.10 -0.11 -0.04 3.93 3.90 3il3A1 HIS 83 H 0.14 0.05 -0.01 -0.55 8.41 8.05 3il3A1 HIS 83 HA 0.03 -0.09 0.47 -0.75 4.63 4.29 3il3A1 HIS 83 HB2 0.03 -0.08 0.09 -0.04 3.26 3.26 3il3A1 HIS 83 HB3 0.03 0.27 0.03 -0.04 3.20 3.48 3il3A1 HIS 83 HD2 0.06 0.25 -0.05 -0.04 6.97 7.19 3il3A1 HIS 83 HE1 -0.02 0.06 -0.02 -0.04 7.75 7.73 3il3A1 SER 84 H -0.64 -0.06 0.18 -0.55 8.46 7.39 3il3A1 SER 84 HA -0.12 0.21 0.46 -0.75 4.49 4.28 3il3A1 SER 84 HB2 -0.01 0.10 0.02 -0.04 3.95 4.03 3il3A1 SER 84 HB3 -0.03 -0.01 0.11 -0.04 3.93 3.96 3il3A1 HIS 85 H -1.02 -0.09 -0.08 -0.55 8.41 6.68 3il3A1 HIS 85 HA -0.20 0.26 0.87 -0.75 4.63 4.81 3il3A1 HIS 85 HB2 -0.12 0.06 -0.21 -0.04 3.26 2.95 3il3A1 HIS 85 HB3 -0.10 0.10 -0.37 -0.04 3.20 2.79 3il3A1 HIS 85 HD2 -0.06 0.17 0.01 -0.04 6.97 7.05 3il3A1 HIS 85 HE1 -0.07 0.01 -0.08 -0.04 7.75 7.56 3il3A1 ALA 86 H -0.17 0.19 0.08 -0.55 8.40 7.95 3il3A1 ALA 86 HA 0.02 0.10 0.66 -0.75 4.34 4.37 3il3A1 ALA 86 HB3 -0.18 0.01 0.07 -0.04 1.41 1.27 3il3A1 TYR 87 H -0.50 0.22 0.12 -0.55 8.29 7.58 3il3A1 TYR 87 HA 0.10 -0.04 -0.15 -0.75 4.56 3.73 3il3A1 TYR 87 HB2 0.05 0.03 0.04 -0.04 3.06 3.14 3il3A1 TYR 87 HB3 0.05 0.06 0.13 -0.04 2.98 3.18 3il3A1 TYR 87 HD2 0.04 0.04 -0.18 -0.04 7.15 7.00 3il3A1 TYR 87 HE2 0.02 0.03 -0.02 -0.04 6.85 6.83 3il3A1 PRO 88 HA 0.21 0.04 0.35 -0.51 4.44 4.53 3il3A1 PRO 88 HB2 0.05 0.03 -0.10 -0.04 2.28 2.22 3il3A1 PRO 88 HB3 0.08 0.09 0.04 -0.04 2.02 2.19 3il3A1 PRO 88 HG2 -0.04 -0.02 -0.01 -0.04 2.03 1.91 3il3A1 PRO 88 HG3 0.00 0.10 0.02 -0.04 2.03 2.11 3il3A1 PRO 88 HD2 0.03 0.08 0.27 -0.04 3.68 4.02 3il3A1 PRO 88 HD3 0.14 0.14 0.16 -0.04 3.65 4.05 3il3A1 SER 89 H 0.13 0.15 0.09 -0.55 8.46 8.28 3il3A1 SER 89 HA 0.19 0.23 0.22 -0.75 4.49 4.37 3il3A1 SER 89 HB2 0.05 -0.09 0.08 -0.04 3.95 3.94 3il3A1 SER 89 HB3 0.12 0.20 0.17 -0.04 3.93 4.37 3il3A1 ALA 90 H -0.21 0.21 0.10 -0.55 8.40 7.96 3il3A1 ALA 90 HA -0.58 0.06 0.34 -0.75 4.34 3.41 3il3A1 ALA 90 HB3 -0.51 0.01 -0.03 -0.04 1.41 0.85 3il3A1 ALA 91 H -0.10 0.05 -0.35 -0.55 8.40 7.46 3il3A1 ALA 91 HA -0.09 0.09 0.16 -0.75 4.34 3.75 3il3A1 ALA 91 HB3 -0.10 0.05 -0.07 -0.04 1.41 1.25 3il3A1 CYS 92 H -0.02 -0.00 -0.40 -0.55 8.50 7.53 3il3A1 CYS 92 HA -0.02 0.14 0.28 -0.75 4.58 4.22 3il3A1 CYS 92 HB2 0.02 -0.02 -0.03 -0.04 2.97 2.91 3il3A1 CYS 92 HB3 0.00 0.07 -0.12 -0.04 2.97 2.88 3il3A1 GLN 93 H -0.04 0.44 -0.31 -0.55 8.47 8.01 3il3A1 GLN 93 HA -0.06 0.07 0.33 -0.75 4.36 3.95 3il3A1 GLN 93 HB2 -0.06 -0.01 0.04 -0.04 2.15 2.08 3il3A1 GLN 93 HB3 -0.06 -0.02 -0.05 -0.04 2.02 1.84 3il3A1 GLN 93 HG2 -0.03 0.01 -0.11 -0.04 2.40 2.23 3il3A1 GLN 93 HG3 0.02 0.19 -0.18 -0.04 2.39 2.39 3il3A1 GLN 93 HE21 -0.32 -0.06 -0.08 -0.04 6.97 6.47 3il3A1 GLN 93 HE22 -0.14 0.20 -0.12 -0.04 7.69 7.59 3il3A1 VAL 94 H -0.07 0.65 -0.16 -0.55 8.24 8.11 3il3A1 VAL 94 HA -0.05 -0.01 0.24 -0.75 4.13 3.55 3il3A1 VAL 94 HB -0.04 0.10 0.03 -0.04 2.12 2.17 3il3A1 VAL 94 HG13 0.06 0.00 -0.30 -0.04 0.97 0.69 3il3A1 VAL 94 HG23 0.00 -0.02 -0.13 -0.04 0.95 0.76 3il3A1 GLN 95 H -0.04 0.53 -0.32 -0.55 8.47 8.09 3il3A1 GLN 95 HA -0.01 0.01 0.28 -0.75 4.36 3.89 3il3A1 GLN 95 HB2 -0.03 -0.05 -0.06 -0.04 2.15 1.97 3il3A1 GLN 95 HB3 -0.03 0.12 0.04 -0.04 2.02 2.11 3il3A1 GLN 95 HG2 -0.02 0.10 -0.26 -0.04 2.40 2.19 3il3A1 GLN 95 HG3 -0.01 -0.02 -0.18 -0.04 2.39 2.13 3il3A1 GLN 95 HE21 -0.00 -0.11 -0.17 -0.04 6.97 6.65 3il3A1 GLN 95 HE22 -0.01 0.52 -0.24 -0.04 7.69 7.91 3il3A1 GLY 96 H -0.06 0.41 -0.30 -0.55 8.43 7.93 3il3A1 GLY 96 HA2 -0.05 0.10 0.37 -0.51 4.01 3.92 3il3A1 GLY 96 HA3 -0.07 0.01 0.28 -0.51 4.01 3.72 3il3A1 LEU 97 H -0.19 0.66 -0.02 -0.55 8.37 8.27 3il3A1 LEU 97 HA -0.34 -0.00 0.35 -0.75 4.35 3.60 3il3A1 LEU 97 HB2 -0.55 0.10 0.05 -0.04 1.64 1.20 3il3A1 LEU 97 HB3 -1.85 -0.04 -0.04 -0.04 1.64 -0.33 3il3A1 LEU 97 HG -0.28 0.07 -0.11 -0.04 1.64 1.28 3il3A1 LEU 97 HD13 -0.39 -0.04 -0.19 -0.04 0.93 0.27 3il3A1 LEU 97 HD23 -0.35 -0.01 -0.04 -0.04 0.89 0.44 3il3A1 LEU 98 H -0.07 0.30 -0.71 -0.55 8.37 7.35 3il3A1 LEU 98 HA 0.17 0.07 0.54 -0.75 4.35 4.38 3il3A1 LEU 98 HB2 0.04 0.10 0.04 -0.04 1.64 1.78 3il3A1 LEU 98 HB3 0.07 -0.07 0.00 -0.04 1.64 1.61 3il3A1 LEU 98 HG 0.26 0.08 -0.08 -0.04 1.64 1.85 3il3A1 LEU 98 HD13 0.06 -0.04 -0.17 -0.04 0.93 0.74 3il3A1 LEU 98 HD23 0.23 -0.01 -0.11 -0.04 0.89 0.95 3il3A1 ASN 99 H -0.04 0.36 -0.40 -0.55 8.53 7.90 3il3A1 ASN 99 HA -0.02 0.02 0.25 -0.75 4.76 4.26 3il3A1 ASN 99 HB2 0.01 0.19 0.05 -0.04 2.88 3.09 3il3A1 ASN 99 HB3 -0.00 -0.11 0.16 -0.04 2.79 2.79 3il3A1 ASN 99 HD21 -0.01 -0.05 -0.10 -0.04 7.03 6.82 3il3A1 ASN 99 HD22 0.02 0.03 -0.22 -0.04 7.74 7.53 3il3A1 ILE 100 H -0.00 0.33 -0.32 -0.55 8.25 7.70 3il3A1 ILE 100 HA 0.00 -0.03 0.51 -0.75 4.18 3.91 3il3A1 ILE 100 HB -0.00 -0.04 0.00 -0.04 1.89 1.81 3il3A1 ILE 100 HG12 0.01 -0.12 -0.30 -0.04 1.49 1.04 3il3A1 ILE 100 HG13 0.02 -0.01 -0.20 -0.04 1.21 0.98 3il3A1 ILE 100 HG23 0.00 0.03 -0.21 -0.04 0.93 0.72 3il3A1 ILE 100 HD13 0.01 -0.01 -0.08 -0.04 0.88 0.77 3il3A1 ASP 101 H 0.00 0.08 0.11 -0.55 8.40 8.05 3il3A1 ASP 101 HA -0.00 0.02 0.11 -0.75 4.63 4.00 3il3A1 ASP 101 HB2 0.00 -0.04 0.18 -0.04 2.71 2.81 3il3A1 ASP 101 HB3 0.00 -0.02 -0.02 -0.04 2.70 2.62 3il3A1 ASP 102 H 0.00 0.09 0.04 -0.55 8.40 7.99 3il3A1 ASP 102 HA 0.00 0.16 0.85 -0.75 4.63 4.89 3il3A1 ASP 102 HB2 0.01 -0.04 -0.01 -0.04 2.71 2.63 3il3A1 ASP 102 HB3 0.01 0.03 -0.00 -0.04 2.70 2.70 3il3A1 ALA 103 H 0.01 0.20 0.16 -0.55 8.40 8.23 3il3A1 ALA 103 HA 0.01 0.16 0.30 -0.75 4.34 4.06 3il3A1 ALA 103 HB3 -0.01 0.07 -0.09 -0.04 1.41 1.34 3il3A1 ILE 104 H 0.01 0.87 0.29 -0.55 8.25 8.87 3il3A1 ILE 104 HA 0.06 0.12 0.95 -0.75 4.18 4.55 3il3A1 ILE 104 HB 0.08 0.03 0.02 -0.04 1.89 1.98 3il3A1 ILE 104 HG12 0.14 -0.08 -0.15 -0.04 1.49 1.36 3il3A1 ILE 104 HG13 0.14 0.00 -0.05 -0.04 1.21 1.26 3il3A1 ILE 104 HG23 0.03 0.08 0.05 -0.04 0.93 1.05 3il3A1 ILE 104 HD13 0.26 0.01 -0.05 -0.04 0.88 1.06 3il3A1 SER 105 H 0.07 0.27 0.12 -0.55 8.46 8.37 3il3A1 SER 105 HA -0.12 0.38 0.87 -0.75 4.49 4.87 3il3A1 SER 105 HB2 0.01 -0.05 -0.09 -0.04 3.95 3.78 3il3A1 SER 105 HB3 -0.05 -0.12 -0.29 -0.04 3.93 3.43 3il3A1 PHE 106 H -0.38 0.51 0.39 -0.55 8.34 8.31 3il3A1 PHE 106 HA -0.01 0.00 0.55 -0.75 4.62 4.42 3il3A1 PHE 106 HB2 -0.00 -0.01 0.17 -0.04 3.15 3.27 3il3A1 PHE 106 HB3 -0.01 0.16 -0.10 -0.04 3.06 3.06 3il3A1 PHE 106 HD2 -0.04 0.06 -0.41 -0.04 7.28 6.85 3il3A1 PHE 106 HE2 -0.15 0.01 -0.18 -0.04 7.38 7.02 3il3A1 PHE 106 HZ -0.16 0.02 -0.14 -0.04 7.32 7.00 3il3A1 ASP 107 H 0.22 0.21 0.25 -0.55 8.40 8.53 3il3A1 ASP 107 HA -0.03 0.29 1.26 -0.75 4.63 5.40 3il3A1 ASP 107 HB2 0.09 0.06 0.19 -0.04 2.71 3.00 3il3A1 ASP 107 HB3 0.04 0.10 0.13 -0.04 2.70 2.93 3il3A1 LEU 108 H 0.03 0.55 0.38 -0.55 8.37 8.78 3il3A1 LEU 108 HA 0.15 0.21 1.02 -0.75 4.35 4.98 3il3A1 LEU 108 HB2 0.22 0.04 -0.14 -0.04 1.64 1.71 3il3A1 LEU 108 HB3 0.06 -0.05 0.04 -0.04 1.64 1.64 3il3A1 LEU 108 HG 0.12 0.05 -0.12 -0.04 1.64 1.65 3il3A1 LEU 108 HD13 0.19 0.01 -0.21 -0.04 0.93 0.88 3il3A1 LEU 108 HD23 0.06 -0.01 -0.42 -0.04 0.89 0.47 3il3A1 ALA 109 H 0.05 0.27 0.13 -0.55 8.40 8.30 3il3A1 ALA 109 HA 0.00 0.08 0.85 -0.75 4.34 4.52 3il3A1 ALA 109 HB3 0.00 0.02 0.11 -0.04 1.41 1.51 3il3A1 ALA 110 H -0.06 0.13 -0.07 -0.55 8.40 7.85 3il3A1 ALA 110 HA -0.19 0.16 0.20 -0.75 4.34 3.76 3il3A1 ALA 110 HB3 -0.50 0.04 -0.17 -0.04 1.41 0.74 3il3A1 ALA 111 H -0.06 0.07 -0.04 -0.55 8.40 7.83 3il3A1 ALA 111 HA -0.01 0.02 0.25 -0.75 4.34 3.84 3il3A1 ALA 111 HB3 -0.03 0.07 -0.06 -0.04 1.41 1.35 3il3A1 THR 113 HA 0.03 -0.12 0.08 -0.75 4.39 3.63 3il3A1 THR 113 HB -0.21 0.09 -0.23 -0.04 4.32 3.93 3il3A1 THR 113 HG23 0.21 -0.04 -0.19 -0.04 1.22 1.16 3il3A1 GLY 114 H -0.02 0.56 1.38 -0.55 8.43 9.81 3il3A1 GLY 114 HA2 -0.03 0.03 0.05 -0.51 4.01 3.54 3il3A1 GLY 114 HA3 0.02 0.00 0.21 -0.51 4.01 3.72 3il3A1 PHE 115 H 0.18 0.11 -0.05 -0.55 8.34 8.03 3il3A1 PHE 115 HA 0.02 0.10 0.38 -0.75 4.62 4.36 3il3A1 PHE 115 HB2 0.02 0.14 0.16 -0.04 3.15 3.42 3il3A1 PHE 115 HB3 0.03 -0.07 0.09 -0.04 3.06 3.07 3il3A1 PHE 115 HD2 0.02 -0.03 -0.27 -0.04 7.28 6.96 3il3A1 PHE 115 HE2 0.01 0.12 -0.21 -0.04 7.38 7.26 3il3A1 PHE 115 HZ 0.01 0.07 -0.14 -0.04 7.32 7.21 3il3A1 VAL 116 H 0.14 0.08 -0.32 -0.55 8.24 7.58 3il3A1 VAL 116 HA -0.16 0.06 0.15 -0.75 4.13 3.42 3il3A1 VAL 116 HB 0.16 0.08 -0.09 -0.04 2.12 2.23 3il3A1 VAL 116 HG13 0.08 0.02 -0.46 -0.04 0.97 0.56 3il3A1 VAL 116 HG23 0.18 -0.02 -0.24 -0.04 0.95 0.83 3il3A1 TYR 117 H 0.23 0.58 -0.22 -0.55 8.29 8.32 3il3A1 TYR 117 HA -0.06 0.06 0.37 -0.75 4.56 4.17 3il3A1 TYR 117 HB2 -0.03 0.07 -0.05 -0.04 3.06 3.02 3il3A1 TYR 117 HB3 -0.03 -0.03 -0.20 -0.04 2.98 2.69 3il3A1 TYR 117 HD2 -0.03 -0.02 -0.13 -0.04 7.15 6.93 3il3A1 TYR 117 HE2 -0.09 0.00 -0.04 -0.04 6.85 6.69 3il3A1 ALA 118 H -0.01 0.58 -0.26 -0.55 8.40 8.17 3il3A1 ALA 118 HA -0.00 -0.01 0.25 -0.75 4.34 3.82 3il3A1 ALA 118 HB3 -0.10 0.01 0.04 -0.04 1.41 1.31 3il3A1 LEU 119 H -0.39 0.67 -0.15 -0.55 8.37 7.96 3il3A1 LEU 119 HA -0.21 -0.03 0.22 -0.75 4.35 3.58 3il3A1 LEU 119 HB2 -0.81 -0.00 -0.02 -0.04 1.64 0.76 3il3A1 LEU 119 HB3 -0.30 0.10 -0.01 -0.04 1.64 1.40 3il3A1 LEU 119 HG -0.08 0.01 -0.23 -0.04 1.64 1.30 3il3A1 LEU 119 HD13 -0.04 -0.01 -0.11 -0.04 0.93 0.73 3il3A1 LEU 119 HD23 -0.02 0.00 -0.15 -0.04 0.89 0.68 3il3A1 SER 120 H -0.13 0.47 -0.36 -0.55 8.46 7.89 3il3A1 SER 120 HA -0.07 0.03 0.36 -0.75 4.49 4.07 3il3A1 SER 120 HB2 -0.12 0.00 0.02 -0.04 3.95 3.82 3il3A1 SER 120 HB3 -0.15 0.14 0.09 -0.04 3.93 3.96 3il3A1 VAL 121 H -0.04 0.48 -0.27 -0.55 8.24 7.86 3il3A1 VAL 121 HA 0.07 0.03 0.35 -0.75 4.13 3.83 3il3A1 VAL 121 HB 0.04 0.04 0.10 -0.04 2.12 2.26 3il3A1 VAL 121 HG13 0.22 -0.02 -0.15 -0.04 0.97 0.98 3il3A1 VAL 121 HG23 0.06 0.13 -0.04 -0.04 0.95 1.06 3il3A1 ALA 122 H -0.04 0.60 -0.04 -0.55 8.40 8.38 3il3A1 ALA 122 HA -0.05 -0.00 0.35 -0.75 4.34 3.88 3il3A1 ALA 122 HB3 -0.07 0.02 -0.05 -0.04 1.41 1.28 3il3A1 ASP 123 H -0.00 0.61 -0.35 -0.55 8.40 8.11 3il3A1 ASP 123 HA 0.03 -0.06 0.34 -0.75 4.63 4.18 3il3A1 ASP 123 HB2 -0.02 0.09 0.11 -0.04 2.71 2.85 3il3A1 ASP 123 HB3 -0.01 0.29 0.17 -0.04 2.70 3.11 3il3A1 GLN 124 H 0.06 0.52 -0.17 -0.55 8.47 8.33 3il3A1 GLN 124 HA 0.00 0.04 0.41 -0.75 4.36 4.06 3il3A1 GLN 124 HB2 0.10 0.08 0.02 -0.04 2.15 2.31 3il3A1 GLN 124 HB3 -0.02 -0.05 0.08 -0.04 2.02 1.99 3il3A1 GLN 124 HG2 0.01 0.38 0.16 -0.04 2.40 2.92 3il3A1 GLN 124 HG3 -0.01 -0.10 0.00 -0.04 2.39 2.24 3il3A1 GLN 124 HE21 -0.07 -0.01 -0.02 -0.04 6.97 6.83 3il3A1 GLN 124 HE22 -0.06 0.06 -0.01 -0.04 7.69 7.63 3il3A1 PHE 125 H 0.29 0.40 -0.53 -0.55 8.34 7.95 3il3A1 PHE 125 HA 0.00 0.05 0.53 -0.75 4.62 4.46 3il3A1 PHE 125 HB2 0.02 0.12 0.15 -0.04 3.15 3.40 3il3A1 PHE 125 HB3 0.02 -0.08 -0.11 -0.04 3.06 2.84 3il3A1 PHE 125 HD2 0.03 0.14 -0.10 -0.04 7.28 7.31 3il3A1 PHE 125 HE2 0.05 -0.02 -0.09 -0.04 7.38 7.28 3il3A1 PHE 125 HZ 0.03 -0.03 -0.08 -0.04 7.32 7.20 3il3A1 ILE 126 H 0.12 0.46 -0.11 -0.55 8.25 8.17 3il3A1 ILE 126 HA 0.06 0.15 0.62 -0.75 4.18 4.26 3il3A1 ILE 126 HB 0.04 0.05 -0.03 -0.04 1.89 1.91 3il3A1 ILE 126 HG12 0.06 0.00 -0.41 -0.04 1.49 1.10 3il3A1 ILE 126 HG13 0.07 0.08 -0.26 -0.04 1.21 1.07 3il3A1 ILE 126 HG23 0.03 0.03 -0.37 -0.04 0.93 0.58 3il3A1 ILE 126 HD13 0.03 -0.03 -0.44 -0.04 0.88 0.40 3il3A1 ARG 127 H 0.03 0.71 0.06 -0.55 8.46 8.71 3il3A1 ARG 127 HA 0.00 0.23 0.33 -0.75 4.34 4.16 3il3A1 ARG 127 HB2 -0.01 -0.04 0.16 -0.04 1.90 1.97 3il3A1 ARG 127 HB3 -0.02 -0.03 -0.04 -0.04 1.80 1.67 3il3A1 ARG 127 HG2 -0.00 0.12 0.11 -0.04 1.67 1.86 3il3A1 ARG 127 HG3 -0.00 -0.06 -0.02 -0.04 1.67 1.54 3il3A1 ARG 127 HD2 -0.02 -0.07 0.02 -0.04 3.22 3.11 3il3A1 ARG 127 HD3 -0.01 0.07 0.07 -0.04 3.22 3.31 3il3A1 ALA 128 H -0.02 0.13 -0.72 -0.55 8.40 7.24 3il3A1 ALA 128 HA -0.04 0.12 0.45 -0.75 4.34 4.12 3il3A1 ALA 128 HB3 -0.11 -0.02 0.11 -0.04 1.41 1.36 3il3A1 GLY 129 H 0.00 0.49 -0.58 -0.55 8.43 7.79 3il3A1 GLY 129 HA2 0.01 0.09 0.32 -0.51 4.01 3.92 3il3A1 GLY 129 HA3 -0.01 0.04 0.39 -0.51 4.01 3.93 3il3A1 LYS 130 H -0.03 0.07 -0.60 -0.55 8.42 7.31 3il3A1 LYS 130 HA -0.00 -0.01 0.34 -0.75 4.32 3.89 3il3A1 LYS 130 HB2 -0.15 -0.00 0.09 -0.04 1.87 1.76 3il3A1 LYS 130 HB3 0.07 0.03 0.07 -0.04 1.79 1.92 3il3A1 LYS 130 HG2 0.07 -0.08 -0.04 -0.04 1.46 1.37 3il3A1 LYS 130 HG3 0.08 -0.01 -0.01 -0.04 1.46 1.48 3il3A1 LYS 130 HD2 -0.06 0.05 0.03 -0.04 1.69 1.68 3il3A1 LYS 130 HD3 -0.20 -0.01 0.01 -0.04 1.68 1.44 3il3A1 LYS 130 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.89 3il3A1 LYS 130 HE3 0.03 -0.01 0.01 -0.04 2.99 2.98 3il3A1 VAL 131 H 0.08 0.32 -0.25 -0.55 8.24 7.85 3il3A1 VAL 131 HA 0.06 0.20 0.86 -0.75 4.13 4.50 3il3A1 VAL 131 HB 0.06 -0.11 0.19 -0.04 2.12 2.22 3il3A1 VAL 131 HG13 0.18 -0.01 -0.27 -0.04 0.97 0.83 3il3A1 VAL 131 HG23 0.12 -0.01 -0.39 -0.04 0.95 0.63 3il3A1 LYS 132 H 0.04 -0.03 0.27 -0.55 8.42 8.14 3il3A1 LYS 132 HA 0.03 0.17 0.93 -0.75 4.32 4.69 3il3A1 LYS 132 HB2 0.02 0.00 0.09 -0.04 1.87 1.94 3il3A1 LYS 132 HB3 0.02 0.01 0.07 -0.04 1.79 1.84 3il3A1 LYS 132 HG2 0.01 -0.01 0.01 -0.04 1.46 1.43 3il3A1 LYS 132 HG3 0.01 -0.03 0.11 -0.04 1.46 1.52 3il3A1 LYS 132 HD2 0.01 0.01 -0.06 -0.04 1.69 1.61 3il3A1 LYS 132 HD3 0.02 0.29 -0.57 -0.04 1.68 1.37 3il3A1 LYS 132 HE2 0.02 -0.11 -0.13 -0.04 2.99 2.73 3il3A1 LYS 132 HE3 0.01 -0.04 -0.06 -0.04 2.99 2.86 3il3A1 LYS 133 H 0.03 -0.04 0.30 -0.55 8.42 8.15 3il3A1 LYS 133 HA 0.02 0.42 0.81 -0.75 4.32 4.82 3il3A1 LYS 133 HB2 0.01 0.08 0.18 -0.04 1.87 2.11 3il3A1 LYS 133 HB3 0.01 -0.04 0.04 -0.04 1.79 1.76 3il3A1 LYS 133 HG2 0.01 -0.07 -0.24 -0.04 1.46 1.12 3il3A1 LYS 133 HG3 0.01 -0.03 -0.14 -0.04 1.46 1.26 3il3A1 LYS 133 HD2 0.01 -0.03 0.08 -0.04 1.69 1.71 3il3A1 LYS 133 HD3 0.02 0.27 0.54 -0.04 1.68 2.47 3il3A1 LYS 133 HE2 0.01 0.02 0.12 -0.04 2.99 3.10 3il3A1 LYS 133 HE3 0.01 -0.09 -0.05 -0.04 2.99 2.82 3il3A1 ALA 134 H 0.01 0.43 0.14 -0.55 8.40 8.43 3il3A1 ALA 134 HA -0.03 0.17 0.68 -0.75 4.34 4.40 3il3A1 ALA 134 HB3 -0.03 0.01 -0.18 -0.04 1.41 1.17 3il3A1 LEU 135 H -0.04 0.70 0.26 -0.55 8.37 8.74 3il3A1 LEU 135 HA 0.00 0.23 0.90 -0.75 4.35 4.73 3il3A1 LEU 135 HB2 -0.01 0.05 0.02 -0.04 1.64 1.66 3il3A1 LEU 135 HB3 -0.03 -0.01 0.21 -0.04 1.64 1.77 3il3A1 LEU 135 HG -0.01 -0.09 -0.30 -0.04 1.64 1.19 3il3A1 LEU 135 HD13 0.00 0.02 -0.19 -0.04 0.93 0.72 3il3A1 LEU 135 HD23 0.00 0.01 -0.14 -0.04 0.89 0.72 3il3A1 VAL 136 H 0.03 0.93 0.28 -0.55 8.24 8.94 3il3A1 VAL 136 HA -0.05 0.12 0.98 -0.75 4.13 4.43 3il3A1 VAL 136 HB 0.09 0.01 0.13 -0.04 2.12 2.31 3il3A1 VAL 136 HG13 -0.12 -0.02 -0.21 -0.04 0.97 0.57 3il3A1 VAL 136 HG23 -0.06 0.01 -0.22 -0.04 0.95 0.64 3il3A1 ILE 137 H 0.01 0.88 0.37 -0.55 8.25 8.95 3il3A1 ILE 137 HA 0.08 0.27 1.13 -0.75 4.18 4.91 3il3A1 ILE 137 HB -0.01 -0.08 0.10 -0.04 1.89 1.86 3il3A1 ILE 137 HG12 0.01 0.03 -0.18 -0.04 1.49 1.31 3il3A1 ILE 137 HG13 0.00 -0.05 -0.41 -0.04 1.21 0.70 3il3A1 ILE 137 HG23 0.01 -0.02 -0.20 -0.04 0.93 0.69 3il3A1 ILE 137 HD13 -0.01 -0.00 -0.20 -0.04 0.88 0.62 3il3A1 GLY 138 H 0.03 0.67 0.32 -0.55 8.43 8.91 3il3A1 GLY 138 HA2 0.13 0.15 0.92 -0.51 4.01 4.71 3il3A1 GLY 138 HA3 0.11 0.08 0.25 -0.51 4.01 3.94 3il3A1 SER 139 H 0.04 0.61 0.19 -0.55 8.46 8.76 3il3A1 SER 139 HA 0.03 0.29 1.13 -0.75 4.49 5.19 3il3A1 SER 139 HB2 0.02 0.02 -0.13 -0.04 3.95 3.81 3il3A1 SER 139 HB3 0.01 -0.03 0.01 -0.04 3.93 3.87 3il3A1 ASP 140 H 0.05 0.67 0.44 -0.55 8.40 9.00 3il3A1 ASP 140 HA 0.06 0.03 0.89 -0.75 4.63 4.86 3il3A1 ASP 140 HB2 0.08 0.33 0.11 -0.04 2.71 3.19 3il3A1 ASP 140 HB3 0.08 0.02 -0.00 -0.04 2.70 2.75 3il3A1 LEU 141 H 0.06 0.20 0.02 -0.55 8.37 8.10 3il3A1 LEU 141 HA 0.07 0.12 0.93 -0.75 4.35 4.71 3il3A1 LEU 141 HB2 0.07 -0.10 -0.23 -0.04 1.64 1.33 3il3A1 LEU 141 HB3 0.06 0.15 0.21 -0.04 1.64 2.02 3il3A1 LEU 141 HG 0.06 -0.04 0.03 -0.04 1.64 1.65 3il3A1 LEU 141 HD13 0.07 0.02 -0.19 -0.04 0.93 0.79 3il3A1 LEU 141 HD23 0.04 0.01 -0.06 -0.04 0.89 0.84 3il3A1 ASN 142 H 0.08 0.50 0.06 -0.55 8.53 8.63 3il3A1 ASN 142 HA 0.01 0.09 0.43 -0.75 4.76 4.53 3il3A1 ASN 142 HB2 0.16 0.19 0.02 -0.04 2.88 3.21 3il3A1 ASN 142 HB3 -0.01 -0.01 0.01 -0.04 2.79 2.74 3il3A1 ASN 142 HD21 0.31 -0.21 -0.14 -0.04 7.03 6.96 3il3A1 ASN 142 HD22 0.39 0.14 0.23 -0.04 7.74 8.46 3il3A1 SER 143 H 0.06 0.05 -0.35 -0.55 8.46 7.67 3il3A1 SER 143 HA 0.06 0.13 0.15 -0.75 4.49 4.07 3il3A1 SER 143 HB2 0.04 0.09 0.03 -0.04 3.95 4.07 3il3A1 SER 143 HB3 0.06 -0.05 0.04 -0.04 3.93 3.94 3il3A1 ARG 144 H 0.04 0.13 -0.50 -0.55 8.46 7.57 3il3A1 ARG 144 HA 0.04 0.21 0.76 -0.75 4.34 4.60 3il3A1 ARG 144 HB2 0.03 0.05 0.04 -0.04 1.90 1.98 3il3A1 ARG 144 HB3 0.03 0.05 0.16 -0.04 1.80 2.00 3il3A1 ARG 144 HG2 0.02 0.06 -0.06 -0.04 1.67 1.65 3il3A1 ARG 144 HG3 0.03 -0.15 -0.13 -0.04 1.67 1.38 3il3A1 ARG 144 HD2 0.02 -0.02 0.02 -0.04 3.22 3.20 3il3A1 ARG 144 HD3 0.02 0.03 0.02 -0.04 3.22 3.25 3il3A1 LYS 145 H 0.02 0.62 -0.23 -0.55 8.42 8.27 3il3A1 LYS 145 HA 0.09 0.38 0.91 -0.75 4.32 4.96 3il3A1 LYS 145 HB2 -0.05 -0.05 0.13 -0.04 1.87 1.87 3il3A1 LYS 145 HB3 -0.03 -0.08 0.19 -0.04 1.79 1.83 3il3A1 LYS 145 HG2 0.01 0.00 -0.07 -0.04 1.46 1.36 3il3A1 LYS 145 HG3 -0.01 -0.10 0.02 -0.04 1.46 1.33 3il3A1 LYS 145 HD2 0.00 0.07 0.07 -0.04 1.69 1.80 3il3A1 LYS 145 HD3 0.02 0.24 -0.20 -0.04 1.68 1.70 3il3A1 LYS 145 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 3il3A1 LYS 145 HE3 0.00 -0.12 0.06 -0.04 2.99 2.89 3il3A1 LEU 146 H 0.01 0.22 -0.20 -0.55 8.37 7.86 3il3A1 LEU 146 HA -0.09 0.05 0.76 -0.75 4.35 4.32 3il3A1 LEU 146 HB2 -0.02 0.15 0.03 -0.04 1.64 1.76 3il3A1 LEU 146 HB3 -0.04 -0.04 -0.17 -0.04 1.64 1.35 3il3A1 LEU 146 HG -0.02 0.14 -0.17 -0.04 1.64 1.54 3il3A1 LEU 146 HD13 0.10 -0.00 -0.17 -0.04 0.93 0.82 3il3A1 LEU 146 HD23 0.07 -0.04 -0.15 -0.04 0.89 0.73 3il3A1 ASP 147 H -0.22 0.17 0.15 -0.55 8.40 7.96 3il3A1 ASP 147 HA -0.96 0.22 0.81 -0.75 4.63 3.95 3il3A1 ASP 147 HB2 -0.38 0.10 0.08 -0.04 2.71 2.48 3il3A1 ASP 147 HB3 -0.16 -0.05 0.26 -0.04 2.70 2.72 3il3A1 GLU 148 H -0.23 0.31 0.09 -0.55 8.60 8.23 3il3A1 GLU 148 HA -0.06 0.07 0.20 -0.75 4.29 3.75 3il3A1 GLU 148 HB2 -0.06 0.03 0.09 -0.04 2.09 2.11 3il3A1 GLU 148 HB3 -0.03 0.06 0.16 -0.04 1.99 2.14 3il3A1 GLU 148 HG2 -0.03 -0.01 -0.08 -0.04 2.34 2.18 3il3A1 GLU 148 HG3 -0.09 0.09 -0.06 -0.04 2.34 2.25 3il3A1 THR 149 H -0.10 -0.07 -0.64 -0.55 8.28 6.92 3il3A1 THR 149 HA -0.02 0.35 0.88 -0.75 4.39 4.84 3il3A1 THR 149 HB -0.01 0.03 0.15 -0.04 4.32 4.44 3il3A1 THR 149 HG23 -0.03 0.02 -0.10 -0.04 1.22 1.07 3il3A1 ASP 150 H -0.06 0.34 -0.11 -0.55 8.40 8.02 3il3A1 ASP 150 HA -0.00 0.16 0.66 -0.75 4.63 4.70 3il3A1 ASP 150 HB2 -0.02 0.03 0.15 -0.04 2.71 2.83 3il3A1 ASP 150 HB3 -0.03 0.14 0.35 -0.04 2.70 3.12 3il3A1 ARG 151 H -0.00 0.46 -0.01 -0.55 8.46 8.36 3il3A1 ARG 151 HA 0.03 0.01 0.01 -0.75 4.34 3.64 3il3A1 ARG 151 HB2 0.01 0.01 -0.06 -0.04 1.90 1.82 3il3A1 ARG 151 HB3 -0.01 0.04 -0.03 -0.04 1.80 1.76 3il3A1 ARG 151 HG2 -0.02 0.04 0.03 -0.04 1.67 1.68 3il3A1 ARG 151 HG3 -0.00 -0.02 -0.25 -0.04 1.67 1.35 3il3A1 ARG 151 HD2 -0.09 -0.06 -0.11 -0.04 3.22 2.91 3il3A1 ARG 151 HD3 -0.07 0.10 -0.18 -0.04 3.22 3.03 3il3A1 SER 152 H 0.04 0.00 -0.79 -0.55 8.46 7.17 3il3A1 SER 152 HA 0.10 0.08 0.53 -0.75 4.49 4.45 3il3A1 SER 152 HB2 0.06 -0.00 0.09 -0.04 3.95 4.06 3il3A1 SER 152 HB3 0.07 0.01 0.08 -0.04 3.93 4.04 3il3A1 THR 153 H 0.08 0.76 0.11 -0.55 8.28 8.68 3il3A1 THR 153 HA 0.21 0.22 1.01 -0.75 4.39 5.07 3il3A1 THR 153 HB 0.27 -0.04 0.04 -0.04 4.32 4.55 3il3A1 THR 153 HG23 0.16 -0.01 -0.12 -0.04 1.22 1.21 3il3A1 VAL 154 H 0.07 0.30 -0.00 -0.55 8.24 8.07 3il3A1 VAL 154 HA 0.08 0.04 0.18 -0.75 4.13 3.67 3il3A1 VAL 154 HB 0.04 0.04 -0.28 -0.04 2.12 1.88 3il3A1 VAL 154 HG13 0.01 0.02 -0.12 -0.04 0.97 0.85 3il3A1 VAL 154 HG23 0.01 0.10 -0.32 -0.04 0.95 0.69 3il3A1 VAL 155 H 0.10 0.07 -0.74 -0.55 8.24 7.12 3il3A1 VAL 155 HA 0.07 0.18 0.44 -0.75 4.13 4.07 3il3A1 VAL 155 HB 0.07 -0.01 -0.00 -0.04 2.12 2.13 3il3A1 VAL 155 HG13 0.07 -0.02 -0.18 -0.04 0.97 0.80 3il3A1 VAL 155 HG23 0.10 0.01 -0.24 -0.04 0.95 0.78 3il3A1 LEU 156 H 0.12 0.43 -0.24 -0.55 8.37 8.14 3il3A1 LEU 156 HA -0.09 0.22 0.97 -0.75 4.35 4.69 3il3A1 LEU 156 HB2 -0.26 0.05 0.12 -0.04 1.64 1.52 3il3A1 LEU 156 HB3 -0.50 -0.04 0.08 -0.04 1.64 1.14 3il3A1 LEU 156 HG 0.04 0.00 -0.09 -0.04 1.64 1.56 3il3A1 LEU 156 HD13 0.02 -0.02 0.04 -0.04 0.93 0.93 3il3A1 LEU 156 HD23 -0.04 0.04 -0.09 -0.04 0.89 0.77 3il3A1 PHE 157 H 0.24 0.20 -0.03 -0.55 8.34 8.20 3il3A1 PHE 157 HA 0.07 0.13 0.86 -0.75 4.62 4.93 3il3A1 PHE 157 HB2 0.05 0.03 -0.01 -0.04 3.15 3.18 3il3A1 PHE 157 HB3 0.06 -0.01 0.07 -0.04 3.06 3.15 3il3A1 PHE 157 HD2 0.07 0.15 0.05 -0.04 7.28 7.51 3il3A1 PHE 157 HE2 0.10 -0.05 -0.01 -0.04 7.38 7.38 3il3A1 PHE 157 HZ 0.11 -0.04 -0.05 -0.04 7.32 7.29 3il3A1 GLY 158 H 0.22 0.57 0.18 -0.55 8.43 8.85 3il3A1 GLY 158 HA2 0.12 0.12 0.55 -0.51 4.01 4.29 3il3A1 GLY 158 HA3 0.10 0.12 0.33 -0.51 4.01 4.04 3il3A1 ASP 159 H 0.05 0.52 0.36 -0.55 8.40 8.79 3il3A1 ASP 159 HA 0.07 0.12 1.05 -0.75 4.63 5.12 3il3A1 ASP 159 HB2 0.04 0.10 0.05 -0.04 2.71 2.87 3il3A1 ASP 159 HB3 0.06 -0.01 0.18 -0.04 2.70 2.89 3il3A1 GLY 160 H 0.04 0.43 0.43 -0.55 8.43 8.79 3il3A1 GLY 160 HA2 0.01 -0.01 0.42 -0.51 4.01 3.91 3il3A1 GLY 160 HA3 -0.09 0.25 1.00 -0.51 4.01 4.66 3il3A1 ALA 161 H 0.00 0.88 0.47 -0.55 8.40 9.20 3il3A1 ALA 161 HA 0.00 0.23 1.22 -0.75 4.34 5.04 3il3A1 ALA 161 HB3 0.05 -0.02 -0.23 -0.04 1.41 1.17 3il3A1 GLY 162 H -0.05 0.70 0.44 -0.55 8.43 8.98 3il3A1 GLY 162 HA2 -0.07 0.20 0.87 -0.51 4.01 4.50 3il3A1 GLY 162 HA3 -0.15 -0.06 0.29 -0.51 4.01 3.58 3il3A1 ALA 163 H -0.07 0.97 0.36 -0.55 8.40 9.11 3il3A1 ALA 163 HA 0.01 0.21 1.08 -0.75 4.34 4.89 3il3A1 ALA 163 HB3 -0.01 0.02 -0.37 -0.04 1.41 1.01 3il3A1 VAL 164 H 0.10 0.62 0.30 -0.55 8.24 8.71 3il3A1 VAL 164 HA 0.05 0.27 1.07 -0.75 4.13 4.77 3il3A1 VAL 164 HB 0.25 -0.04 0.10 -0.04 2.12 2.39 3il3A1 VAL 164 HG13 0.12 0.01 -0.21 -0.04 0.97 0.85 3il3A1 VAL 164 HG23 0.11 -0.03 -0.18 -0.04 0.95 0.81 3il3A1 ILE 165 H 0.05 0.64 0.29 -0.55 8.25 8.68 3il3A1 ILE 165 HA 0.02 0.32 1.18 -0.75 4.18 4.95 3il3A1 ILE 165 HB 0.03 -0.06 0.22 -0.04 1.89 2.04 3il3A1 ILE 165 HG12 0.01 -0.02 -0.08 -0.04 1.49 1.36 3il3A1 ILE 165 HG13 0.01 -0.11 -0.21 -0.04 1.21 0.86 3il3A1 ILE 165 HG23 0.02 -0.00 -0.09 -0.04 0.93 0.81 3il3A1 ILE 165 HD13 0.01 0.04 -0.20 -0.04 0.88 0.68 3il3A1 LEU 166 H 0.02 0.48 0.27 -0.55 8.37 8.59 3il3A1 LEU 166 HA 0.04 0.21 0.80 -0.75 4.35 4.65 3il3A1 LEU 166 HB2 0.02 -0.03 -0.06 -0.04 1.64 1.52 3il3A1 LEU 166 HB3 0.03 -0.06 -0.05 -0.04 1.64 1.51 3il3A1 LEU 166 HG 0.03 -0.04 -0.21 -0.04 1.64 1.38 3il3A1 LEU 166 HD13 0.01 -0.01 -0.17 -0.04 0.93 0.72 3il3A1 LEU 166 HD23 0.06 0.01 -0.33 -0.04 0.89 0.59 3il3A1 GLU 167 H 0.03 0.06 0.12 -0.55 8.60 8.26 3il3A1 GLU 167 HA 0.02 0.35 0.93 -0.75 4.29 4.83 3il3A1 GLU 167 HB2 0.02 -0.02 -0.31 -0.04 2.09 1.74 3il3A1 GLU 167 HB3 0.02 0.08 0.00 -0.04 1.99 2.05 3il3A1 GLU 167 HG2 0.01 0.50 -0.10 -0.04 2.34 2.71 3il3A1 GLU 167 HG3 0.01 -0.05 0.11 -0.04 2.34 2.38 3il3A1 ALA 168 H 0.02 0.34 0.29 -0.55 8.40 8.50 3il3A1 ALA 168 HA 0.02 0.17 0.65 -0.75 4.34 4.43 3il3A1 ALA 168 HB3 0.01 0.01 0.19 -0.04 1.41 1.58 3il3A1 SER 169 H 0.01 0.22 0.33 -0.55 8.46 8.48 3il3A1 SER 169 HA 0.00 -0.02 0.50 -0.75 4.49 4.21 3il3A1 SER 169 HB2 0.00 0.20 -0.30 -0.04 3.95 3.82 3il3A1 SER 169 HB3 0.01 0.06 -0.20 -0.04 3.93 3.75 3il3A1 GLU 170 H 0.00 0.11 0.15 -0.55 8.60 8.31 3il3A1 GLU 170 HA 0.00 0.16 0.72 -0.75 4.29 4.42 3il3A1 GLU 170 HB2 0.00 -0.06 0.13 -0.04 2.09 2.13 3il3A1 GLU 170 HB3 0.00 0.01 -0.00 -0.04 1.99 1.96 3il3A1 GLU 170 HG2 0.00 0.00 0.05 -0.04 2.34 2.35 3il3A1 GLU 170 HG3 0.00 0.07 0.06 -0.04 2.34 2.42 3il3A1 GLN 171 H 0.00 -0.07 -0.11 -0.55 8.47 7.75 3il3A1 GLN 171 HA 0.00 0.01 0.40 -0.75 4.36 4.02 3il3A1 GLN 171 HB2 -0.00 0.01 -0.14 -0.04 2.15 1.97 3il3A1 GLN 171 HB3 -0.01 0.11 0.04 -0.04 2.02 2.13 3il3A1 GLN 171 HG2 -0.01 -0.01 0.04 -0.04 2.40 2.38 3il3A1 GLN 171 HG3 -0.01 -0.10 0.06 -0.04 2.39 2.30 3il3A1 GLN 171 HE21 -0.03 0.02 0.01 -0.04 6.97 6.92 3il3A1 GLN 171 HE22 -0.02 -0.04 0.01 -0.04 7.69 7.60 3il3A1 GLU 172 H 0.01 0.06 0.13 -0.55 8.60 8.25 3il3A1 GLU 172 HA 0.02 0.12 0.64 -0.75 4.29 4.31 3il3A1 GLU 172 HB2 0.02 0.00 0.11 -0.04 2.09 2.18 3il3A1 GLU 172 HB3 0.03 -0.00 0.11 -0.04 1.99 2.08 3il3A1 GLU 172 HG2 0.04 -0.01 -0.09 -0.04 2.34 2.24 3il3A1 GLU 172 HG3 0.03 0.03 0.03 -0.04 2.34 2.38 3il3A1 GLY 173 H 0.03 0.13 -0.11 -0.55 8.43 7.94 3il3A1 GLY 173 HA2 0.06 0.44 0.85 -0.51 4.01 4.85 3il3A1 GLY 173 HA3 0.04 0.09 0.37 -0.51 4.01 4.00 3il3A1 ILE 174 H 0.04 0.63 0.25 -0.55 8.25 8.62 3il3A1 ILE 174 HA 0.06 0.14 0.92 -0.75 4.18 4.54 3il3A1 ILE 174 HB 0.02 -0.02 0.25 -0.04 1.89 2.10 3il3A1 ILE 174 HG12 0.05 -0.01 -0.07 -0.04 1.49 1.42 3il3A1 ILE 174 HG13 0.05 0.03 -0.05 -0.04 1.21 1.21 3il3A1 ILE 174 HG23 0.01 0.00 -0.13 -0.04 0.93 0.78 3il3A1 ILE 174 HD13 0.02 -0.03 -0.11 -0.04 0.88 0.72 3il3A1 ILE 175 H 0.05 0.28 0.16 -0.55 8.25 8.19 3il3A1 ILE 175 HA 0.03 0.03 0.41 -0.75 4.18 3.90 3il3A1 ILE 175 HB 0.06 -0.05 0.10 -0.04 1.89 1.96 3il3A1 ILE 175 HG12 0.05 0.03 0.00 -0.04 1.49 1.53 3il3A1 ILE 175 HG13 0.04 -0.06 -0.01 -0.04 1.21 1.14 3il3A1 ILE 175 HG23 0.05 0.01 -0.07 -0.04 0.93 0.87 3il3A1 ILE 175 HD13 0.06 0.02 -0.06 -0.04 0.88 0.86 3il3A1 SER 176 H 0.05 0.26 0.10 -0.55 8.46 8.33 3il3A1 SER 176 HA -0.03 0.17 0.29 -0.75 4.49 4.16 3il3A1 SER 176 HB2 -0.12 -0.05 0.20 -0.04 3.95 3.94 3il3A1 SER 176 HB3 0.02 0.19 -0.19 -0.04 3.93 3.92 3il3A1 THR 177 H -0.25 0.35 0.21 -0.55 8.28 8.03 3il3A1 THR 177 HA 0.03 0.16 0.78 -0.75 4.39 4.60 3il3A1 THR 177 HB -0.09 0.02 0.07 -0.04 4.32 4.28 3il3A1 THR 177 HG23 -0.03 -0.03 -0.23 -0.04 1.22 0.89 3il3A1 HIS 178 H 0.08 0.57 0.28 -0.55 8.41 8.79 3il3A1 HIS 178 HA -0.11 0.18 0.91 -0.75 4.63 4.86 3il3A1 HIS 178 HB2 0.09 -0.13 0.09 -0.04 3.26 3.27 3il3A1 HIS 178 HB3 0.11 0.03 -0.02 -0.04 3.20 3.28 3il3A1 HIS 178 HD2 0.04 -0.07 -0.35 -0.04 6.97 6.55 3il3A1 HIS 178 HE1 0.03 0.05 -0.10 -0.04 7.75 7.68 3il3A1 LEU 179 H -0.39 0.29 0.20 -0.55 8.37 7.93 3il3A1 LEU 179 HA -0.23 0.20 1.14 -0.75 4.35 4.70 3il3A1 LEU 179 HB2 -0.48 0.02 0.05 -0.04 1.64 1.18 3il3A1 LEU 179 HB3 -0.87 0.03 -0.01 -0.04 1.64 0.75 3il3A1 LEU 179 HG -0.32 -0.02 -0.30 -0.04 1.64 0.96 3il3A1 LEU 179 HD13 -0.83 0.00 -0.07 -0.04 0.93 -0.01 3il3A1 LEU 179 HD23 -0.19 0.09 -0.25 -0.04 0.89 0.50 3il3A1 HIS 180 H -0.34 0.60 0.43 -0.55 8.41 8.56 3il3A1 HIS 180 HA -0.37 0.21 0.88 -0.75 4.63 4.59 3il3A1 HIS 180 HB2 -2.51 -0.02 -0.07 -0.04 3.26 0.62 3il3A1 HIS 180 HB3 -1.12 -0.12 0.07 -0.04 3.20 1.99 3il3A1 HIS 180 HD2 -0.13 -0.01 -0.34 -0.04 6.97 6.45 3il3A1 HIS 180 HE1 0.04 0.02 -0.03 -0.04 7.75 7.73 3il3A1 ALA 181 H -0.46 0.21 0.07 -0.55 8.40 7.67 3il3A1 ALA 181 HA -0.02 0.14 0.55 -0.75 4.34 4.26 3il3A1 ALA 181 HB3 0.01 0.05 -0.04 -0.04 1.41 1.40 3il3A1 SER 182 H 0.52 0.25 0.14 -0.55 8.46 8.82 3il3A1 SER 182 HA 0.21 0.18 0.74 -0.75 4.49 4.87 3il3A1 SER 182 HB2 0.35 0.08 0.05 -0.04 3.95 4.38 3il3A1 SER 182 HB3 0.55 -0.08 0.04 -0.04 3.93 4.41 3il3A1 ALA 183 H 0.15 0.17 0.11 -0.55 8.40 8.28 3il3A1 ALA 183 HA 0.05 0.17 0.46 -0.75 4.34 4.27 3il3A1 ALA 183 HB3 0.06 0.02 0.08 -0.04 1.41 1.53 3il3A1 ASP 184 H -0.15 0.56 0.48 -0.55 8.40 8.74 3il3A1 ASP 184 HA 0.03 0.08 0.80 -0.75 4.63 4.79 3il3A1 ASP 184 HB2 -1.71 0.01 0.02 -0.04 2.71 0.99 3il3A1 ASP 184 HB3 -0.56 0.16 0.16 -0.04 2.70 2.43 3il3A1 LYS 185 H 0.09 0.32 0.13 -0.55 8.42 8.40 3il3A1 LYS 185 HA -0.01 0.21 0.68 -0.75 4.32 4.44 3il3A1 LYS 185 HB2 0.06 0.02 0.04 -0.04 1.87 1.94 3il3A1 LYS 185 HB3 0.03 0.04 0.13 -0.04 1.79 1.96 3il3A1 LYS 185 HG2 0.03 0.02 -0.12 -0.04 1.46 1.34 3il3A1 LYS 185 HG3 0.06 0.09 -0.14 -0.04 1.46 1.43 3il3A1 LYS 185 HD2 0.05 0.01 0.01 -0.04 1.69 1.72 3il3A1 LYS 185 HD3 0.04 0.02 0.00 -0.04 1.68 1.70 3il3A1 LYS 185 HE2 0.06 -0.05 -0.00 -0.04 2.99 2.96 3il3A1 LYS 185 HE3 0.07 0.02 0.03 -0.04 2.99 3.08 3il3A1 ASN 186 H 0.05 -0.05 -0.16 -0.55 8.53 7.83 3il3A1 ASN 186 HA 0.05 0.29 0.73 -0.75 4.76 5.08 3il3A1 ASN 186 HB2 0.17 -0.09 0.08 -0.04 2.88 2.99 3il3A1 ASN 186 HB3 0.12 0.01 0.02 -0.04 2.79 2.90 3il3A1 ASN 186 HD21 0.08 0.07 -0.06 -0.04 7.03 7.08 3il3A1 ASN 186 HD22 0.10 -0.16 -0.20 -0.04 7.74 7.43 3il3A1 ASN 187 H -0.05 0.13 -0.33 -0.55 8.53 7.74 3il3A1 ASN 187 HA -0.09 0.04 0.18 -0.75 4.76 4.14 3il3A1 ASN 187 HB2 0.01 0.26 -0.23 -0.04 2.88 2.87 3il3A1 ASN 187 HB3 -0.01 -0.01 0.14 -0.04 2.79 2.86 3il3A1 ASN 187 HD21 -0.01 0.02 -0.06 -0.04 7.03 6.93 3il3A1 ASN 187 HD22 -0.00 0.01 -0.06 -0.04 7.74 7.64 3il3A1 ALA 188 H -0.00 -0.04 -0.28 -0.55 8.40 7.53 3il3A1 ALA 188 HA 0.14 0.13 0.44 -0.75 4.34 4.29 3il3A1 ALA 188 HB3 0.44 -0.01 0.06 -0.04 1.41 1.85 3il3A1 LEU 189 H -0.26 0.06 -0.32 -0.55 8.37 7.31 3il3A1 LEU 189 HA 0.04 0.23 0.83 -0.75 4.35 4.70 3il3A1 LEU 189 HB2 0.21 0.03 -0.21 -0.04 1.64 1.64 3il3A1 LEU 189 HB3 -0.38 -0.10 0.10 -0.04 1.64 1.21 3il3A1 LEU 189 HG 0.02 -0.04 -0.15 -0.04 1.64 1.43 3il3A1 LEU 189 HD13 0.18 0.04 -0.07 -0.04 0.93 1.04 3il3A1 LEU 189 HD23 0.34 -0.01 -0.09 -0.04 0.89 1.09 3il3A1 VAL 190 H -0.01 0.68 0.23 -0.55 8.24 8.59 3il3A1 VAL 190 HA -0.09 0.13 0.94 -0.75 4.13 4.36 3il3A1 VAL 190 HB -0.06 0.03 -0.01 -0.04 2.12 2.04 3il3A1 VAL 190 HG13 -0.08 0.06 -0.29 -0.04 0.97 0.62 3il3A1 VAL 190 HG23 -0.02 0.02 -0.12 -0.04 0.95 0.79 3il3A1 LEU 191 H -0.05 0.26 0.08 -0.55 8.37 8.11 3il3A1 LEU 191 HA -0.03 0.16 0.59 -0.75 4.35 4.32 3il3A1 LEU 191 HB2 -0.05 -0.12 -0.03 -0.04 1.64 1.40 3il3A1 LEU 191 HB3 -0.04 0.00 0.14 -0.04 1.64 1.71 3il3A1 LEU 191 HG -0.07 -0.07 -0.01 -0.04 1.64 1.45 3il3A1 LEU 191 HD13 -0.03 -0.02 0.00 -0.04 0.93 0.84 3il3A1 LEU 191 HD23 -0.02 0.14 -0.30 -0.04 0.89 0.67 3il3A1 ALA 192 H -0.03 0.11 -0.01 -0.55 8.40 7.93 3il3A1 ALA 192 HA -0.04 0.08 0.62 -0.75 4.34 4.25 3il3A1 ALA 192 HB3 -0.04 -0.02 0.10 -0.04 1.41 1.41 3il3A1 GLN 193 H -0.04 0.06 0.12 -0.55 8.47 8.07 3il3A1 GLN 193 HA -0.05 0.18 0.70 -0.75 4.36 4.44 3il3A1 GLN 193 HB2 -0.04 -0.06 0.07 -0.04 2.15 2.07 3il3A1 GLN 193 HB3 -0.05 0.14 0.08 -0.04 2.02 2.15 3il3A1 GLN 193 HG2 -0.03 -0.06 0.03 -0.04 2.40 2.30 3il3A1 GLN 193 HG3 -0.04 -0.00 0.02 -0.04 2.39 2.33 3il3A1 GLN 193 HE21 -0.02 0.00 -0.07 -0.04 6.97 6.85 3il3A1 GLN 193 HE22 -0.02 -0.05 -0.03 -0.04 7.69 7.55 3il3A1 PRO 194 HA -0.12 -0.02 0.26 -0.51 4.44 4.05 3il3A1 PRO 194 HB2 -0.08 -0.03 -0.07 -0.04 2.28 2.07 3il3A1 PRO 194 HB3 -0.10 0.13 -0.04 -0.04 2.02 1.97 3il3A1 PRO 194 HG2 -0.07 0.05 0.05 -0.04 2.03 2.02 3il3A1 PRO 194 HG3 -0.08 0.15 0.06 -0.04 2.03 2.12 3il3A1 PRO 194 HD2 -0.06 0.07 0.18 -0.04 3.68 3.83 3il3A1 PRO 194 HD3 -0.06 0.16 0.20 -0.04 3.65 3.91 3il3A1 GLU 195 H -0.10 0.13 -0.00 -0.55 8.60 8.08 3il3A1 GLU 195 HA -0.06 0.15 0.85 -0.75 4.29 4.49 3il3A1 GLU 195 HB2 -0.06 -0.02 -0.02 -0.04 2.09 1.95 3il3A1 GLU 195 HB3 -0.05 -0.01 -0.08 -0.04 1.99 1.81 3il3A1 GLU 195 HG2 -0.05 0.07 -0.18 -0.04 2.34 2.14 3il3A1 GLU 195 HG3 -0.06 -0.01 -0.10 -0.04 2.34 2.13 3il3A1 ARG 196 H -0.05 0.15 0.03 -0.55 8.46 8.04 3il3A1 ARG 196 HA -0.05 0.10 0.23 -0.75 4.34 3.86 3il3A1 ARG 196 HB2 -0.04 -0.12 0.14 -0.04 1.90 1.84 3il3A1 ARG 196 HB3 -0.04 0.05 0.02 -0.04 1.80 1.79 3il3A1 ARG 196 HG2 -0.05 0.04 0.04 -0.04 1.67 1.66 3il3A1 ARG 196 HG3 -0.05 -0.02 0.10 -0.04 1.67 1.67 3il3A1 ARG 196 HD2 -0.03 -0.03 0.05 -0.04 3.22 3.16 3il3A1 ARG 196 HD3 -0.03 0.02 0.02 -0.04 3.22 3.19 3il3A1 GLY 197 H -0.03 0.05 -0.11 -0.55 8.43 7.79 3il3A1 GLY 197 HA2 -0.03 0.12 0.45 -0.51 4.01 4.04 3il3A1 GLY 197 HA3 -0.03 -0.02 0.34 -0.51 4.01 3.80 3il3A1 ILE 198 H -0.05 0.80 -0.55 -0.55 8.25 7.91 3il3A1 ILE 198 HA -0.03 0.05 0.36 -0.75 4.18 3.81 3il3A1 ILE 198 HB -0.07 0.03 -0.11 -0.04 1.89 1.69 3il3A1 ILE 198 HG12 -0.03 0.10 0.08 -0.04 1.49 1.60 3il3A1 ILE 198 HG13 -0.04 -0.13 -0.84 -0.04 1.21 0.16 3il3A1 ILE 198 HG23 -0.06 -0.05 -0.12 -0.04 0.93 0.67 3il3A1 ILE 198 HD13 -0.04 -0.02 -0.07 -0.04 0.88 0.71 3il3A1 GLU 199 H -0.04 -0.01 0.14 -0.55 8.60 8.14 3il3A1 GLU 199 HA -0.06 0.28 0.91 -0.75 4.29 4.67 3il3A1 GLU 199 HB2 0.00 -0.03 0.02 -0.04 2.09 2.04 3il3A1 GLU 199 HB3 0.01 0.02 0.12 -0.04 1.99 2.11 3il3A1 GLU 199 HG2 -0.02 0.16 -0.14 -0.04 2.34 2.30 3il3A1 GLU 199 HG3 -0.02 -0.06 -0.23 -0.04 2.34 1.98 3il3A1 LYS 200 H -0.04 -0.06 0.05 -0.55 8.42 7.81 3il3A1 LYS 200 HA -0.03 0.24 0.75 -0.75 4.32 4.53 3il3A1 LYS 200 HB2 0.01 -0.03 0.20 -0.04 1.87 2.02 3il3A1 LYS 200 HB3 0.07 0.01 0.16 -0.04 1.79 1.98 3il3A1 LYS 200 HG2 0.07 0.00 0.02 -0.04 1.46 1.51 3il3A1 LYS 200 HG3 0.18 0.04 0.04 -0.04 1.46 1.67 3il3A1 LYS 200 HD2 0.06 -0.15 -1.02 -0.04 1.69 0.53 3il3A1 LYS 200 HD3 0.03 -0.02 -0.08 -0.04 1.68 1.57 3il3A1 LYS 200 HE2 0.05 -0.01 -0.04 -0.04 2.99 2.95 3il3A1 LYS 200 HE3 0.10 0.04 -0.06 -0.04 2.99 3.02 3il3A1 SER 201 H -0.52 0.47 -0.30 -0.55 8.46 7.56 3il3A1 SER 201 HA -0.17 0.09 0.53 -0.75 4.49 4.18 3il3A1 SER 201 HB2 -0.12 0.03 0.08 -0.04 3.95 3.91 3il3A1 SER 201 HB3 -0.12 0.05 -0.20 -0.04 3.93 3.62 3il3A1 GLY 202 H -0.13 0.14 -0.02 -0.55 8.43 7.87 3il3A1 GLY 202 HA2 -0.08 0.27 -0.01 -0.51 4.01 3.68 3il3A1 GLY 202 HA3 -0.15 0.06 0.25 -0.51 4.01 3.67 3il3A1 TYR 203 H -0.03 0.01 -0.21 -0.55 8.29 7.51 3il3A1 TYR 203 HA -0.04 0.36 0.77 -0.75 4.56 4.89 3il3A1 TYR 203 HB2 -0.02 -0.08 -0.12 -0.04 3.06 2.80 3il3A1 TYR 203 HB3 -0.02 -0.02 -0.14 -0.04 2.98 2.76 3il3A1 TYR 203 HD2 -0.02 0.05 -0.28 -0.04 7.15 6.87 3il3A1 TYR 203 HE2 -0.01 0.04 -0.02 -0.04 6.85 6.82 3il3A1 ILE 204 H 0.02 0.82 0.30 -0.55 8.25 8.84 3il3A1 ILE 204 HA -0.04 0.04 0.56 -0.75 4.18 3.99 3il3A1 ILE 204 HB -0.20 -0.04 0.17 -0.04 1.89 1.78 3il3A1 ILE 204 HG12 -0.19 -0.06 0.02 -0.04 1.49 1.22 3il3A1 ILE 204 HG13 -0.14 0.20 0.15 -0.04 1.21 1.38 3il3A1 ILE 204 HG23 -0.17 -0.04 -0.26 -0.04 0.93 0.43 3il3A1 ILE 204 HD13 -0.73 -0.03 -0.03 -0.04 0.88 0.05 3il3A1 GLU 205 H 0.01 0.73 0.45 -0.55 8.60 9.24 3il3A1 GLU 205 HA 0.05 0.10 0.99 -0.75 4.29 4.68 3il3A1 GLU 205 HB2 0.02 -0.04 0.22 -0.04 2.09 2.25 3il3A1 GLU 205 HB3 0.04 -0.01 0.04 -0.04 1.99 2.02 3il3A1 GLU 205 HG2 0.07 0.00 -0.19 -0.04 2.34 2.18 3il3A1 GLU 205 HG3 0.04 0.25 0.05 -0.04 2.34 2.65 3il3A1 MET 206 H 0.09 0.20 0.13 -0.55 8.47 8.35 3il3A1 MET 206 HA 0.11 0.26 1.14 -0.75 4.52 5.29 3il3A1 MET 206 HB2 0.20 -0.03 -0.12 -0.04 2.15 2.16 3il3A1 MET 206 HB3 0.19 0.01 0.02 -0.04 2.03 2.20 3il3A1 MET 206 HG2 0.18 -0.13 -0.48 -0.04 2.63 2.16 3il3A1 MET 206 HG3 0.23 0.08 -0.06 -0.04 2.56 2.77 3il3A1 MET 206 HE3 0.28 0.02 -0.04 -0.04 2.10 2.32 3il3A1 GLN 207 H 0.15 0.96 0.36 -0.55 8.47 9.40 3il3A1 GLN 207 HA 0.11 0.14 0.91 -0.75 4.36 4.76 3il3A1 GLN 207 HB2 0.17 -0.03 0.36 -0.04 2.15 2.61 3il3A1 GLN 207 HB3 0.12 -0.13 0.14 -0.04 2.02 2.12 3il3A1 GLN 207 HG2 0.09 0.16 0.01 -0.04 2.40 2.62 3il3A1 GLN 207 HG3 0.09 0.02 0.03 -0.04 2.39 2.49 3il3A1 GLN 207 HE21 0.06 -0.00 -0.04 -0.04 6.97 6.95 3il3A1 GLN 207 HE22 0.06 0.05 -0.17 -0.04 7.69 7.59 3il3A1 GLY 208 H 0.12 0.28 0.03 -0.55 8.43 8.31 3il3A1 GLY 208 HA2 0.17 0.04 0.11 -0.51 4.01 3.82 3il3A1 GLY 208 HA3 0.12 0.14 0.28 -0.51 4.01 4.04 3il3A1 ASN 209 H 0.09 0.10 -0.11 -0.55 8.53 8.06 3il3A1 ASN 209 HA 0.02 0.10 0.31 -0.75 4.76 4.43 3il3A1 ASN 209 HB2 0.05 0.01 0.12 -0.04 2.88 3.01 3il3A1 ASN 209 HB3 0.06 -0.02 0.06 -0.04 2.79 2.85 3il3A1 ASN 209 HD21 -0.02 0.05 0.01 -0.04 7.03 7.02 3il3A1 ASN 209 HD22 -0.03 -0.02 0.04 -0.04 7.74 7.70 3il3A1 GLU 210 H 0.11 0.12 -0.18 -0.55 8.60 8.11 3il3A1 GLU 210 HA 0.06 0.10 0.36 -0.75 4.29 4.05 3il3A1 GLU 210 HB2 0.19 0.03 0.16 -0.04 2.09 2.43 3il3A1 GLU 210 HB3 0.14 0.00 0.01 -0.04 1.99 2.10 3il3A1 GLU 210 HG2 0.09 -0.04 0.04 -0.04 2.34 2.39 3il3A1 GLU 210 HG3 0.11 0.05 0.03 -0.04 2.34 2.49 3il3A1 THR 211 H 0.24 0.40 0.02 -0.55 8.28 8.39 3il3A1 THR 211 HA -0.03 -0.03 0.33 -0.75 4.39 3.91 3il3A1 THR 211 HB 0.25 0.10 0.03 -0.04 4.32 4.66 3il3A1 THR 211 HG23 0.40 -0.02 -0.19 -0.04 1.22 1.37 3il3A1 PHE 212 H 0.20 0.51 -0.38 -0.55 8.34 8.11 3il3A1 PHE 212 HA -0.11 -0.05 0.24 -0.75 4.62 3.96 3il3A1 PHE 212 HB2 -0.02 0.02 0.09 -0.04 3.15 3.19 3il3A1 PHE 212 HB3 -0.04 0.17 0.13 -0.04 3.06 3.28 3il3A1 PHE 212 HD2 -0.07 0.03 -0.23 -0.04 7.28 6.96 3il3A1 PHE 212 HE2 -0.08 -0.04 -0.05 -0.04 7.38 7.16 3il3A1 PHE 212 HZ -0.08 0.01 -0.15 -0.04 7.32 7.06 3il3A1 LYS 213 H 0.12 0.43 -0.03 -0.55 8.42 8.38 3il3A1 LYS 213 HA 0.04 0.03 0.45 -0.75 4.32 4.09 3il3A1 LYS 213 HB2 -0.04 0.05 0.16 -0.04 1.87 1.99 3il3A1 LYS 213 HB3 -0.03 -0.02 0.06 -0.04 1.79 1.76 3il3A1 LYS 213 HG2 0.09 -0.05 0.07 -0.04 1.46 1.53 3il3A1 LYS 213 HG3 0.08 0.42 0.23 -0.04 1.46 2.16 3il3A1 LYS 213 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.60 3il3A1 LYS 213 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 3il3A1 LYS 213 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 3il3A1 LYS 213 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.91 3il3A1 LEU 214 H -0.23 0.55 -0.13 -0.55 8.37 8.01 3il3A1 LEU 214 HA -0.39 0.02 0.39 -0.75 4.35 3.61 3il3A1 LEU 214 HB2 -0.41 0.08 0.04 -0.04 1.64 1.31 3il3A1 LEU 214 HB3 -0.74 0.09 0.09 -0.04 1.64 1.03 3il3A1 LEU 214 HG -1.28 -0.06 -0.04 -0.04 1.64 0.22 3il3A1 LEU 214 HD13 -0.56 -0.01 -0.09 -0.04 0.93 0.22 3il3A1 LEU 214 HD23 -0.29 0.00 -0.01 -0.04 0.89 0.56 3il3A1 ALA 215 H -0.71 0.76 -0.04 -0.55 8.40 7.86 3il3A1 ALA 215 HA -2.34 -0.04 0.34 -0.75 4.34 1.55 3il3A1 ALA 215 HB3 -0.71 0.02 0.06 -0.04 1.41 0.73 3il3A1 VAL 216 H -0.54 0.50 -0.21 -0.55 8.24 7.44 3il3A1 VAL 216 HA -0.36 -0.01 0.26 -0.75 4.13 3.27 3il3A1 VAL 216 HB -0.25 0.12 0.11 -0.04 2.12 2.06 3il3A1 VAL 216 HG13 -0.16 -0.01 -0.06 -0.04 0.97 0.70 3il3A1 VAL 216 HG23 -0.56 0.13 0.08 -0.04 0.95 0.55 3il3A1 ARG 217 H -0.35 0.39 -0.18 -0.55 8.46 7.77 3il3A1 ARG 217 HA -0.19 0.11 0.53 -0.75 4.34 4.03 3il3A1 ARG 217 HB2 -0.19 0.05 0.11 -0.04 1.90 1.83 3il3A1 ARG 217 HB3 -0.27 0.04 0.11 -0.04 1.80 1.63 3il3A1 ARG 217 HG2 -0.13 0.01 -0.01 -0.04 1.67 1.50 3il3A1 ARG 217 HG3 -0.16 -0.04 -0.13 -0.04 1.67 1.30 3il3A1 ARG 217 HD2 -0.13 -0.00 0.10 -0.04 3.22 3.15 3il3A1 ARG 217 HD3 -0.09 0.03 0.00 -0.04 3.22 3.12 3il3A1 GLU 218 H -0.56 0.55 0.01 -0.55 8.60 8.05 3il3A1 GLU 218 HA -0.41 0.05 0.43 -0.75 4.29 3.61 3il3A1 GLU 218 HB2 -0.99 0.08 0.06 -0.04 2.09 1.19 3il3A1 GLU 218 HB3 -2.18 -0.04 -0.03 -0.04 1.99 -0.31 3il3A1 GLU 218 HG2 -0.68 0.12 0.05 -0.04 2.34 1.78 3il3A1 GLU 218 HG3 -1.39 -0.05 -0.06 -0.04 2.34 0.80 3il3A1 LEU 219 H -0.39 0.62 -0.22 -0.55 8.37 7.84 3il3A1 LEU 219 HA 0.00 0.01 0.45 -0.75 4.35 4.06 3il3A1 LEU 219 HB2 -0.20 0.15 0.02 -0.04 1.64 1.58 3il3A1 LEU 219 HB3 -0.05 -0.04 -0.05 -0.04 1.64 1.46 3il3A1 LEU 219 HG -0.22 0.10 0.02 -0.04 1.64 1.50 3il3A1 LEU 219 HD13 -0.09 -0.03 -0.15 -0.04 0.93 0.62 3il3A1 LEU 219 HD23 0.21 -0.04 -0.19 -0.04 0.89 0.83 3il3A1 SER 220 H -0.17 0.32 -0.41 -0.55 8.46 7.66 3il3A1 SER 220 HA -0.05 0.09 0.67 -0.75 4.49 4.44 3il3A1 SER 220 HB2 -0.11 0.10 0.19 -0.04 3.95 4.08 3il3A1 SER 220 HB3 -0.06 -0.03 0.04 -0.04 3.93 3.84 3il3A1 ASN 221 H -0.11 0.54 -0.04 -0.55 8.53 8.38 3il3A1 ASN 221 HA -0.02 0.07 0.51 -0.75 4.76 4.55 3il3A1 ASN 221 HB2 -0.04 0.06 0.16 -0.04 2.88 3.02 3il3A1 ASN 221 HB3 0.00 -0.03 -0.02 -0.04 2.79 2.70 3il3A1 ASN 221 HD21 -0.10 -0.04 -0.10 -0.04 7.03 6.74 3il3A1 ASN 221 HD22 -0.10 -0.06 -0.06 -0.04 7.74 7.48 3il3A1 VAL 222 H 0.06 0.47 -0.26 -0.55 8.24 7.96 3il3A1 VAL 222 HA 0.13 0.05 0.18 -0.75 4.13 3.74 3il3A1 VAL 222 HB 0.52 0.08 -0.01 -0.04 2.12 2.67 3il3A1 VAL 222 HG13 0.22 0.01 -0.09 -0.04 0.97 1.07 3il3A1 VAL 222 HG23 0.33 -0.03 -0.16 -0.04 0.95 1.05 3il3A1 VAL 223 H 0.04 0.38 -0.31 -0.55 8.24 7.80 3il3A1 VAL 223 HA 0.02 0.04 0.44 -0.75 4.13 3.88 3il3A1 VAL 223 HB 0.01 0.01 -0.07 -0.04 2.12 2.03 3il3A1 VAL 223 HG13 0.04 0.03 0.00 -0.04 0.97 1.00 3il3A1 VAL 223 HG23 -0.01 0.04 0.09 -0.04 0.95 1.03 3il3A1 GLU 224 H -0.01 0.50 -0.25 -0.55 8.60 8.29 3il3A1 GLU 224 HA -0.01 0.02 0.41 -0.75 4.29 3.95 3il3A1 GLU 224 HB2 -0.02 0.10 0.14 -0.04 2.09 2.28 3il3A1 GLU 224 HB3 -0.01 0.13 0.14 -0.04 1.99 2.21 3il3A1 GLU 224 HG2 -0.01 -0.05 -0.08 -0.04 2.34 2.16 3il3A1 GLU 224 HG3 -0.01 -0.01 0.05 -0.04 2.34 2.33 3il3A1 GLU 225 H -0.02 0.47 -0.35 -0.55 8.60 8.16 3il3A1 GLU 225 HA -0.03 -0.02 0.48 -0.75 4.29 3.98 3il3A1 GLU 225 HB2 0.02 0.02 0.05 -0.04 2.09 2.14 3il3A1 GLU 225 HB3 -0.05 0.18 0.11 -0.04 1.99 2.19 3il3A1 GLU 225 HG2 -0.24 0.01 -0.23 -0.04 2.34 1.84 3il3A1 GLU 225 HG3 0.06 -0.04 0.02 -0.04 2.34 2.35 3il3A1 THR 226 H -0.12 0.38 -0.31 -0.55 8.28 7.68 3il3A1 THR 226 HA -0.44 0.01 0.26 -0.75 4.39 3.47 3il3A1 THR 226 HB -0.03 0.15 0.08 -0.04 4.32 4.48 3il3A1 THR 226 HG23 0.05 -0.02 -0.14 -0.04 1.22 1.07 3il3A1 LEU 227 H -0.04 0.36 -0.30 -0.55 8.37 7.84 3il3A1 LEU 227 HA 0.01 0.13 0.53 -0.75 4.35 4.26 3il3A1 LEU 227 HB2 -0.00 0.05 -0.00 -0.04 1.64 1.64 3il3A1 LEU 227 HB3 0.00 -0.01 -0.24 -0.04 1.64 1.36 3il3A1 LEU 227 HG -0.00 0.17 -0.09 -0.04 1.64 1.68 3il3A1 LEU 227 HD13 -0.00 -0.03 -0.14 -0.04 0.93 0.72 3il3A1 LEU 227 HD23 0.01 -0.01 -0.28 -0.04 0.89 0.57 3il3A1 LEU 228 H -0.01 0.58 -0.00 -0.55 8.37 8.39 3il3A1 LEU 228 HA 0.01 0.03 0.45 -0.75 4.35 4.09 3il3A1 LEU 228 HB2 0.00 0.04 0.24 -0.04 1.64 1.87 3il3A1 LEU 228 HB3 0.02 -0.03 0.02 -0.04 1.64 1.61 3il3A1 LEU 228 HG -0.00 0.10 0.11 -0.04 1.64 1.80 3il3A1 LEU 228 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.83 3il3A1 LEU 228 HD23 0.01 -0.01 0.04 -0.04 0.89 0.88 3il3A1 ALA 229 H 0.01 0.48 -0.04 -0.55 8.40 8.30 3il3A1 ALA 229 HA 0.06 -0.01 0.33 -0.75 4.34 3.96 3il3A1 ALA 229 HB3 0.15 0.00 0.06 -0.04 1.41 1.58 3il3A1 ASN 230 H 0.03 0.16 -1.15 -0.55 8.53 7.03 3il3A1 ASN 230 HA 0.05 0.17 0.82 -0.75 4.76 5.05 3il3A1 ASN 230 HB2 0.05 0.41 0.13 -0.04 2.88 3.42 3il3A1 ASN 230 HB3 0.05 -0.08 0.09 -0.04 2.79 2.80 3il3A1 ASN 230 HD21 0.19 -0.14 -0.15 -0.04 7.03 6.89 3il3A1 ASN 230 HD22 0.15 0.18 -0.09 -0.04 7.74 7.94 3il3A1 ASN 231 H 0.03 0.42 -0.17 -0.55 8.53 8.27 3il3A1 ASN 231 HA 0.02 -0.00 0.38 -0.75 4.76 4.40 3il3A1 ASN 231 HB2 0.02 -0.02 -0.16 -0.04 2.88 2.69 3il3A1 ASN 231 HB3 0.02 -0.01 0.26 -0.04 2.79 3.02 3il3A1 ASN 231 HD21 0.01 -0.07 0.03 -0.04 7.03 6.96 3il3A1 ASN 231 HD22 0.02 0.06 0.02 -0.04 7.74 7.80 3il3A1 LEU 232 H 0.01 0.47 -0.04 -0.55 8.37 8.27 3il3A1 LEU 232 HA 0.01 0.18 0.92 -0.75 4.35 4.71 3il3A1 LEU 232 HB2 0.02 0.07 -0.12 -0.04 1.64 1.57 3il3A1 LEU 232 HB3 0.02 -0.09 -0.12 -0.04 1.64 1.40 3il3A1 LEU 232 HG 0.02 -0.12 0.09 -0.04 1.64 1.60 3il3A1 LEU 232 HD13 0.03 0.14 -0.04 -0.04 0.93 1.02 3il3A1 LEU 232 HD23 0.03 -0.02 -0.09 -0.04 0.89 0.77 3il3A1 ASP 233 H 0.01 0.20 0.18 -0.55 8.40 8.24 3il3A1 ASP 233 HA 0.00 0.21 0.86 -0.75 4.63 4.95 3il3A1 ASP 233 HB2 0.00 0.10 0.01 -0.04 2.71 2.77 3il3A1 ASP 233 HB3 -0.00 0.00 0.12 -0.04 2.70 2.78 3il3A1 LYS 234 H -0.00 0.20 0.12 -0.55 8.42 8.18 3il3A1 LYS 234 HA -0.00 0.00 0.28 -0.75 4.32 3.85 3il3A1 LYS 234 HB2 -0.01 -0.04 0.05 -0.04 1.87 1.83 3il3A1 LYS 234 HB3 -0.01 0.52 0.17 -0.04 1.79 2.43 3il3A1 LYS 234 HG2 -0.01 -0.04 0.05 -0.04 1.46 1.42 3il3A1 LYS 234 HG3 -0.01 -0.13 0.13 -0.04 1.46 1.41 3il3A1 LYS 234 HD2 -0.01 -0.07 -0.01 -0.04 1.69 1.56 3il3A1 LYS 234 HD3 -0.01 0.17 -0.15 -0.04 1.68 1.65 3il3A1 LYS 234 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 3il3A1 LYS 234 HE3 -0.01 -0.09 0.02 -0.04 2.99 2.87 3il3A1 LYS 235 H -0.01 -0.11 -0.64 -0.55 8.42 7.11 3il3A1 LYS 235 HA -0.03 0.19 0.47 -0.75 4.32 4.20 3il3A1 LYS 235 HB2 -0.01 -0.09 0.02 -0.04 1.87 1.74 3il3A1 LYS 235 HB3 -0.02 0.03 0.01 -0.04 1.79 1.77 3il3A1 LYS 235 HG2 -0.02 0.09 0.02 -0.04 1.46 1.51 3il3A1 LYS 235 HG3 -0.02 -0.07 0.00 -0.04 1.46 1.33 3il3A1 LYS 235 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.61 3il3A1 LYS 235 HD3 -0.02 0.02 0.01 -0.04 1.68 1.65 3il3A1 LYS 235 HE2 -0.02 0.02 0.00 -0.04 2.99 2.96 3il3A1 LYS 235 HE3 -0.01 -0.03 0.00 -0.04 2.99 2.91 3il3A1 ASP 236 H -0.00 0.68 0.01 -0.55 8.40 8.54 3il3A1 ASP 236 HA -0.00 0.01 0.33 -0.75 4.63 4.21 3il3A1 ASP 236 HB2 0.01 0.04 0.14 -0.04 2.71 2.86 3il3A1 ASP 236 HB3 0.02 -0.00 0.03 -0.04 2.70 2.71 3il3A1 LEU 237 H 0.00 0.10 -0.29 -0.55 8.37 7.64 3il3A1 LEU 237 HA 0.04 -0.06 0.25 -0.75 4.35 3.82 3il3A1 LEU 237 HB2 0.00 0.16 -0.10 -0.04 1.64 1.66 3il3A1 LEU 237 HB3 0.04 -0.06 -0.12 -0.04 1.64 1.46 3il3A1 LEU 237 HG 0.02 0.00 -0.09 -0.04 1.64 1.52 3il3A1 LEU 237 HD13 0.03 -0.00 -0.11 -0.04 0.93 0.80 3il3A1 LEU 237 HD23 0.05 -0.01 -0.18 -0.04 0.89 0.70 3il3A1 ASP 238 H 0.06 0.31 0.32 -0.55 8.40 8.54 3il3A1 ASP 238 HA -0.16 0.23 1.02 -0.75 4.63 4.97 3il3A1 ASP 238 HB2 0.15 0.08 0.29 -0.04 2.71 3.19 3il3A1 ASP 238 HB3 -0.13 -0.02 0.10 -0.04 2.70 2.61 3il3A1 TRP 239 H 0.19 0.26 0.32 -0.55 7.97 8.20 3il3A1 TRP 239 HA 0.00 0.49 1.00 -0.75 4.62 5.36 3il3A1 TRP 239 HB2 0.00 -0.06 0.01 -0.04 3.23 3.13 3il3A1 TRP 239 HB3 -0.01 -0.05 -0.19 -0.04 3.23 2.94 3il3A1 TRP 239 HD1 0.01 -0.07 -0.16 -0.04 7.22 6.96 3il3A1 TRP 239 HE1 0.01 0.12 -0.03 -0.04 10.20 10.27 3il3A1 TRP 239 HE3 -0.01 0.03 -0.42 -0.04 7.59 7.14 3il3A1 TRP 239 HZ2 -0.00 0.11 -0.04 -0.04 7.44 7.47 3il3A1 TRP 239 HZ3 -0.01 0.08 -0.35 -0.04 7.13 6.80 3il3A1 TRP 239 HH2 -0.01 0.00 -0.01 -0.04 7.19 7.14 3il3A1 LEU 240 H 0.22 0.56 0.30 -0.55 8.37 8.91 3il3A1 LEU 240 HA 0.13 0.23 0.98 -0.75 4.35 4.93 3il3A1 LEU 240 HB2 0.07 0.07 0.03 -0.04 1.64 1.77 3il3A1 LEU 240 HB3 0.10 -0.07 0.18 -0.04 1.64 1.81 3il3A1 LEU 240 HG 0.08 -0.08 -0.21 -0.04 1.64 1.38 3il3A1 LEU 240 HD13 0.08 0.06 -0.06 -0.04 0.93 0.96 3il3A1 LEU 240 HD23 0.03 -0.01 -0.15 -0.04 0.89 0.72 3il3A1 VAL 241 H 0.11 0.72 0.17 -0.55 8.24 8.69 3il3A1 VAL 241 HA 0.06 0.17 0.88 -0.75 4.13 4.48 3il3A1 VAL 241 HB 0.05 -0.03 0.14 -0.04 2.12 2.25 3il3A1 VAL 241 HG13 -0.00 -0.03 -0.03 -0.04 0.97 0.86 3il3A1 VAL 241 HG23 -0.04 0.01 -0.19 -0.04 0.95 0.68 3il3A1 PRO 242 HA 0.12 0.12 0.73 -0.51 4.44 4.90 3il3A1 PRO 242 HB2 0.06 0.06 0.04 -0.04 2.28 2.40 3il3A1 PRO 242 HB3 0.07 0.02 -0.04 -0.04 2.02 2.03 3il3A1 PRO 242 HG2 0.04 -0.00 -0.05 -0.04 2.03 1.98 3il3A1 PRO 242 HG3 0.04 0.02 -0.04 -0.04 2.03 2.01 3il3A1 PRO 242 HD2 0.05 0.24 0.23 -0.04 3.68 4.16 3il3A1 PRO 242 HD3 0.08 0.26 -0.20 -0.04 3.65 3.75 3il3A1 HIS 243 H 0.23 0.31 0.26 -0.55 8.41 8.67 3il3A1 HIS 243 HA 0.08 -0.02 0.61 -0.75 4.63 4.55 3il3A1 HIS 243 HB2 0.13 0.04 0.34 -0.04 3.26 3.73 3il3A1 HIS 243 HB3 0.10 -0.04 0.17 -0.04 3.20 3.39 3il3A1 HIS 243 HD2 0.18 -0.02 0.11 -0.04 6.97 7.19 3il3A1 HIS 243 HE1 0.11 -0.10 -0.07 -0.04 7.75 7.65 3il3A1 GLN 244 H 0.17 0.10 0.03 -0.55 8.47 8.23 3il3A1 GLN 244 HA -0.08 0.16 0.63 -0.75 4.36 4.32 3il3A1 GLN 244 HB2 0.06 0.01 0.10 -0.04 2.15 2.28 3il3A1 GLN 244 HB3 -0.00 0.15 0.19 -0.04 2.02 2.31 3il3A1 GLN 244 HG2 0.01 -0.01 -0.05 -0.04 2.40 2.32 3il3A1 GLN 244 HG3 -0.03 -0.13 0.06 -0.04 2.39 2.25 3il3A1 GLN 244 HE21 0.04 0.38 -0.08 -0.04 6.97 7.26 3il3A1 GLN 244 HE22 0.06 -0.34 -0.34 -0.04 7.69 7.03 3il3A1 ALA 245 H -0.38 0.22 -0.25 -0.55 8.40 7.44 3il3A1 ALA 245 HA -0.29 0.16 0.74 -0.75 4.34 4.19 3il3A1 ALA 245 HB3 -0.33 -0.01 0.02 -0.04 1.41 1.05 3il3A1 ASN 246 H -0.13 0.13 0.11 -0.55 8.53 8.09 3il3A1 ASN 246 HA -0.05 0.30 0.68 -0.75 4.76 4.94 3il3A1 ASN 246 HB2 0.03 0.17 -0.09 -0.04 2.88 2.95 3il3A1 ASN 246 HB3 0.04 -0.13 0.03 -0.04 2.79 2.68 3il3A1 ASN 246 HD21 -0.02 0.46 0.51 -0.04 7.03 7.94 3il3A1 ASN 246 HD22 -0.01 0.03 0.28 -0.04 7.74 7.99 3il3A1 LEU 247 H -0.03 0.85 0.24 -0.55 8.37 8.88 3il3A1 LEU 247 HA -0.03 0.00 0.28 -0.75 4.35 3.85 3il3A1 LEU 247 HB2 -0.04 0.08 0.15 -0.04 1.64 1.79 3il3A1 LEU 247 HB3 -0.03 0.05 -0.07 -0.04 1.64 1.55 3il3A1 LEU 247 HG -0.02 -0.01 -0.11 -0.04 1.64 1.46 3il3A1 LEU 247 HD13 -0.02 -0.02 0.02 -0.04 0.93 0.86 3il3A1 LEU 247 HD23 -0.03 0.03 -0.01 -0.04 0.89 0.83 3il3A1 ARG 248 H 0.04 0.18 -0.19 -0.55 8.46 7.93 3il3A1 ARG 248 HA 0.04 0.10 0.38 -0.75 4.34 4.10 3il3A1 ARG 248 HB2 0.18 0.04 0.09 -0.04 1.90 2.16 3il3A1 ARG 248 HB3 0.50 0.01 -0.07 -0.04 1.80 2.20 3il3A1 ARG 248 HG2 0.02 -0.00 0.00 -0.04 1.67 1.65 3il3A1 ARG 248 HG3 0.02 -0.01 0.03 -0.04 1.67 1.68 3il3A1 ARG 248 HD2 -0.10 0.02 0.02 -0.04 3.22 3.12 3il3A1 ARG 248 HD3 -0.06 -0.03 -0.05 -0.04 3.22 3.04 3il3A1 ILE 249 H 0.03 0.07 -0.26 -0.55 8.25 7.54 3il3A1 ILE 249 HA -0.31 0.05 0.34 -0.75 4.18 3.51 3il3A1 ILE 249 HB -0.14 0.05 0.20 -0.04 1.89 1.96 3il3A1 ILE 249 HG12 -0.28 -0.05 0.05 -0.04 1.49 1.17 3il3A1 ILE 249 HG13 -0.22 -0.06 0.03 -0.04 1.21 0.92 3il3A1 ILE 249 HG23 -0.24 -0.00 -0.16 -0.04 0.93 0.49 3il3A1 ILE 249 HD13 -1.00 -0.00 0.01 -0.04 0.88 -0.15 3il3A1 ILE 250 H -0.07 0.41 0.00 -0.55 8.25 8.04 3il3A1 ILE 250 HA -0.03 -0.00 0.31 -0.75 4.18 3.70 3il3A1 ILE 250 HB -0.03 0.08 0.12 -0.04 1.89 2.03 3il3A1 ILE 250 HG12 -0.01 0.03 0.04 -0.04 1.49 1.51 3il3A1 ILE 250 HG13 -0.05 -0.06 0.08 -0.04 1.21 1.14 3il3A1 ILE 250 HG23 0.00 0.00 -0.22 -0.04 0.93 0.67 3il3A1 ILE 250 HD13 -0.02 0.00 -0.05 -0.04 0.88 0.77 3il3A1 THR 251 H -0.02 0.57 -0.30 -0.55 8.28 7.98 3il3A1 THR 251 HA -0.02 0.02 0.37 -0.75 4.39 4.01 3il3A1 THR 251 HB -0.01 0.09 0.12 -0.04 4.32 4.48 3il3A1 THR 251 HG23 -0.02 -0.02 -0.03 -0.04 1.22 1.11 3il3A1 ALA 252 H -0.04 0.62 0.03 -0.55 8.40 8.47 3il3A1 ALA 252 HA -0.03 -0.01 0.49 -0.75 4.34 4.03 3il3A1 ALA 252 HB3 -0.08 0.04 0.14 -0.04 1.41 1.47 3il3A1 THR 253 H -0.06 0.45 -0.33 -0.55 8.28 7.80 3il3A1 THR 253 HA -0.05 0.03 0.46 -0.75 4.39 4.08 3il3A1 THR 253 HB -0.02 0.12 -0.00 -0.04 4.32 4.38 3il3A1 THR 253 HG23 -0.01 -0.01 -0.08 -0.04 1.22 1.08 3il3A1 ALA 254 H -0.02 0.49 -0.00 -0.55 8.40 8.32 3il3A1 ALA 254 HA -0.01 0.04 0.42 -0.75 4.34 4.04 3il3A1 ALA 254 HB3 -0.01 0.04 0.04 -0.04 1.41 1.44 3il3A1 LYS 255 H -0.03 0.40 -0.42 -0.55 8.42 7.82 3il3A1 LYS 255 HA -0.02 0.04 0.52 -0.75 4.32 4.11 3il3A1 LYS 255 HB2 -0.02 0.04 0.09 -0.04 1.87 1.93 3il3A1 LYS 255 HB3 -0.03 0.16 0.17 -0.04 1.79 2.05 3il3A1 LYS 255 HG2 -0.02 0.00 -0.12 -0.04 1.46 1.28 3il3A1 LYS 255 HG3 -0.02 -0.03 0.02 -0.04 1.46 1.38 3il3A1 LYS 255 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.58 3il3A1 LYS 255 HD3 -0.03 0.01 0.00 -0.04 1.68 1.63 3il3A1 LYS 255 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 3il3A1 LYS 255 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 3il3A1 LYS 256 H -0.03 0.45 0.02 -0.55 8.42 8.30 3il3A1 LYS 256 HA -0.03 0.01 0.38 -0.75 4.32 3.92 3il3A1 LYS 256 HB2 -0.04 0.01 0.17 -0.04 1.87 1.96 3il3A1 LYS 256 HB3 -0.03 0.05 0.18 -0.04 1.79 1.95 3il3A1 LYS 256 HG2 -0.04 -0.07 0.05 -0.04 1.46 1.36 3il3A1 LYS 256 HG3 -0.02 0.03 -0.22 -0.04 1.46 1.21 3il3A1 LYS 256 HD2 -0.03 0.03 0.09 -0.04 1.69 1.73 3il3A1 LYS 256 HD3 -0.04 -0.03 0.04 -0.04 1.68 1.60 3il3A1 LYS 256 HE2 -0.04 -0.04 -0.03 -0.04 2.99 2.84 3il3A1 LYS 256 HE3 -0.03 0.03 0.00 -0.04 2.99 2.96 3il3A1 LEU 257 H -0.02 0.50 -0.30 -0.55 8.37 8.00 3il3A1 LEU 257 HA -0.01 -0.02 0.38 -0.75 4.35 3.95 3il3A1 LEU 257 HB2 -0.01 0.05 -0.09 -0.04 1.64 1.54 3il3A1 LEU 257 HB3 -0.01 0.05 -0.06 -0.04 1.64 1.58 3il3A1 LEU 257 HG -0.00 0.10 -0.00 -0.04 1.64 1.69 3il3A1 LEU 257 HD13 0.02 -0.02 -0.11 -0.04 0.93 0.78 3il3A1 LEU 257 HD23 0.00 -0.03 -0.11 -0.04 0.89 0.72 3il3A1 GLU 258 H -0.02 0.44 -0.94 -0.55 8.60 7.53 3il3A1 GLU 258 HA -0.02 -0.01 0.33 -0.75 4.29 3.83 3il3A1 GLU 258 HB2 -0.02 0.11 0.13 -0.04 2.09 2.28 3il3A1 GLU 258 HB3 -0.02 -0.10 0.16 -0.04 1.99 1.98 3il3A1 GLU 258 HG2 -0.02 -0.09 0.04 -0.04 2.34 2.23 3il3A1 GLU 258 HG3 -0.02 0.21 -0.02 -0.04 2.34 2.47 3il3A1 MET 259 H -0.02 0.93 0.14 -0.55 8.47 8.96 3il3A1 MET 259 HA -0.05 0.17 0.79 -0.75 4.52 4.69 3il3A1 MET 259 HB2 -0.02 -0.09 -0.04 -0.04 2.15 1.95 3il3A1 MET 259 HB3 -0.05 0.04 -0.14 -0.04 2.03 1.84 3il3A1 MET 259 HG2 -0.04 0.16 -0.12 -0.04 2.63 2.58 3il3A1 MET 259 HG3 -0.02 0.00 -0.51 -0.04 2.56 1.99 3il3A1 MET 259 HE3 -0.04 -0.04 -0.22 -0.04 2.10 1.77 3il3A1 ASP 260 H -0.07 0.21 0.08 -0.55 8.40 8.08 3il3A1 ASP 260 HA -0.04 0.08 0.57 -0.75 4.63 4.49 3il3A1 ASP 260 HB2 -0.06 0.11 0.12 -0.04 2.71 2.84 3il3A1 ASP 260 HB3 -0.09 -0.02 0.09 -0.04 2.70 2.64 3il3A1 MET 261 H -0.02 0.18 0.16 -0.55 8.47 8.23 3il3A1 MET 261 HA 0.00 0.11 0.39 -0.75 4.52 4.27 3il3A1 MET 261 HB2 -0.01 -0.00 0.04 -0.04 2.15 2.14 3il3A1 MET 261 HB3 0.00 0.01 0.08 -0.04 2.03 2.08 3il3A1 MET 261 HG2 -0.01 0.04 0.09 -0.04 2.63 2.70 3il3A1 MET 261 HG3 -0.01 -0.01 0.03 -0.04 2.56 2.53 3il3A1 MET 261 HE3 0.00 -0.01 -0.04 -0.04 2.10 2.02 3il3A1 SER 262 H -0.04 -0.02 -0.55 -0.55 8.46 7.30 3il3A1 SER 262 HA 0.02 0.12 0.52 -0.75 4.49 4.40 3il3A1 SER 262 HB2 -0.03 0.05 0.09 -0.04 3.95 4.02 3il3A1 SER 262 HB3 -0.03 -0.06 0.05 -0.04 3.93 3.85 3il3A1 GLN 263 H -0.12 0.39 -0.30 -0.55 8.47 7.89 3il3A1 GLN 263 HA -0.86 0.23 0.87 -0.75 4.36 3.84 3il3A1 GLN 263 HB2 -0.63 0.33 0.34 -0.04 2.15 2.15 3il3A1 GLN 263 HB3 -0.62 -0.03 0.10 -0.04 2.02 1.44 3il3A1 GLN 263 HG2 -0.18 -0.19 0.09 -0.04 2.40 2.07 3il3A1 GLN 263 HG3 -0.16 0.01 -0.02 -0.04 2.39 2.18 3il3A1 GLN 263 HE21 -0.11 0.13 0.08 -0.04 6.97 7.03 3il3A1 GLN 263 HE22 -0.10 -0.33 0.14 -0.04 7.69 7.35 3il3A1 VAL 264 H 0.10 0.35 -0.42 -0.55 8.24 7.72 3il3A1 VAL 264 HA 0.25 0.16 0.89 -0.75 4.13 4.68 3il3A1 VAL 264 HB 0.06 0.01 0.06 -0.04 2.12 2.21 3il3A1 VAL 264 HG13 0.07 -0.02 -0.17 -0.04 0.97 0.80 3il3A1 VAL 264 HG23 0.04 0.01 -0.18 -0.04 0.95 0.78 3il3A1 VAL 265 H 0.16 0.59 0.25 -0.55 8.24 8.68 3il3A1 VAL 265 HA 0.08 0.18 0.83 -0.75 4.13 4.46 3il3A1 VAL 265 HB -0.00 -0.05 0.21 -0.04 2.12 2.24 3il3A1 VAL 265 HG13 -0.08 -0.02 -0.23 -0.04 0.97 0.61 3il3A1 VAL 265 HG23 -0.19 0.03 -0.16 -0.04 0.95 0.59 3il3A1 VAL 266 H 0.02 0.32 0.13 -0.55 8.24 8.16 3il3A1 VAL 266 HA -0.00 0.15 1.04 -0.75 4.13 4.57 3il3A1 VAL 266 HB -0.01 0.08 0.10 -0.04 2.12 2.25 3il3A1 VAL 266 HG13 -0.03 -0.05 -0.08 -0.04 0.97 0.77 3il3A1 VAL 266 HG23 0.01 0.04 -0.20 -0.04 0.95 0.77 3il3A1 THR 267 H -0.03 0.10 0.16 -0.55 8.28 7.97 3il3A1 THR 267 HA -0.14 0.29 0.93 -0.75 4.39 4.72 3il3A1 THR 267 HB -0.14 0.04 0.06 -0.04 4.32 4.24 3il3A1 THR 267 HG23 -0.01 0.05 -0.28 -0.04 1.22 0.94 3il3A1 LEU 268 H -0.05 0.09 0.10 -0.55 8.37 7.97 3il3A1 LEU 268 HA -0.02 0.18 0.29 -0.75 4.35 4.05 3il3A1 LEU 268 HB2 -0.05 0.10 -0.11 -0.04 1.64 1.54 3il3A1 LEU 268 HB3 -0.05 -0.01 -0.02 -0.04 1.64 1.52 3il3A1 LEU 268 HG -0.05 -0.07 -0.01 -0.04 1.64 1.48 3il3A1 LEU 268 HD13 -0.05 0.04 -0.35 -0.04 0.93 0.53 3il3A1 LEU 268 HD23 -0.06 0.01 -0.35 -0.04 0.89 0.45 3il3A1 ASP 269 H -0.08 0.10 -0.27 -0.55 8.40 7.59 3il3A1 ASP 269 HA -0.06 0.15 0.64 -0.75 4.63 4.61 3il3A1 ASP 269 HB2 -0.06 -0.02 0.10 -0.04 2.71 2.68 3il3A1 ASP 269 HB3 -0.06 0.09 0.13 -0.04 2.70 2.82 3il3A1 LYS 270 H -0.19 0.26 -0.36 -0.55 8.42 7.58 3il3A1 LYS 270 HA -0.10 0.13 0.92 -0.75 4.32 4.52 3il3A1 LYS 270 HB2 -0.28 0.01 0.02 -0.04 1.87 1.58 3il3A1 LYS 270 HB3 -0.22 -0.05 -0.11 -0.04 1.79 1.38 3il3A1 LYS 270 HG2 -0.46 -0.02 0.05 -0.04 1.46 0.99 3il3A1 LYS 270 HG3 -1.48 0.05 -0.17 -0.04 1.46 -0.17 3il3A1 LYS 270 HD2 -0.50 0.00 -0.06 -0.04 1.69 1.09 3il3A1 LYS 270 HD3 -0.28 -0.02 -0.03 -0.04 1.68 1.30 3il3A1 LYS 270 HE2 -0.33 -0.01 0.04 -0.04 2.99 2.65 3il3A1 LYS 270 HE3 -0.82 -0.01 -0.04 -0.04 2.99 2.08 3il3A1 TYR 271 H -0.09 0.09 0.17 -0.55 8.29 7.91 3il3A1 TYR 271 HA -0.01 0.14 0.98 -0.75 4.56 4.91 3il3A1 TYR 271 HB2 -0.02 0.02 -0.03 -0.04 3.06 2.99 3il3A1 TYR 271 HB3 -0.01 -0.07 0.07 -0.04 2.98 2.93 3il3A1 TYR 271 HD2 -0.03 0.10 -0.08 -0.04 7.15 7.10 3il3A1 TYR 271 HE2 -0.05 0.02 -0.10 -0.04 6.85 6.68 3il3A1 ALA 272 H 0.02 0.22 0.13 -0.55 8.40 8.22 3il3A1 ALA 272 HA -0.02 0.09 0.33 -0.75 4.34 3.99 3il3A1 ALA 272 HB3 0.03 0.09 -0.29 -0.04 1.41 1.19 3il3A1 ASN 273 H -0.05 0.49 0.32 -0.55 8.53 8.74 3il3A1 ASN 273 HA 0.03 0.19 0.76 -0.75 4.76 4.99 3il3A1 ASN 273 HB2 -0.25 0.19 0.21 -0.04 2.88 2.99 3il3A1 ASN 273 HB3 -0.34 -0.05 0.22 -0.04 2.79 2.57 3il3A1 ASN 273 HD21 0.28 -0.07 -0.01 -0.04 7.03 7.18 3il3A1 ASN 273 HD22 -0.29 0.10 0.03 -0.04 7.74 7.53 3il3A1 ASN 274 H 0.12 0.31 0.06 -0.55 8.53 8.47 3il3A1 ASN 274 HA 0.12 0.18 0.31 -0.75 4.76 4.62 3il3A1 ASN 274 HB2 0.08 -0.01 -0.27 -0.04 2.88 2.64 3il3A1 ASN 274 HB3 0.05 -0.12 -0.14 -0.04 2.79 2.54 3il3A1 ASN 274 HD21 -0.02 0.07 -0.09 -0.04 7.03 6.94 3il3A1 ASN 274 HD22 0.06 -0.03 -0.19 -0.04 7.74 7.54 3il3A1 SER 275 H 0.26 0.11 -0.60 -0.55 8.46 7.69 3il3A1 SER 275 HA 0.21 0.08 0.20 -0.75 4.49 4.23 3il3A1 SER 275 HB2 0.12 0.09 0.06 -0.04 3.95 4.17 3il3A1 SER 275 HB3 0.10 -0.04 0.17 -0.04 3.93 4.12 3il3A1 ALA 276 H 0.07 0.13 0.14 -0.55 8.40 8.19 3il3A1 ALA 276 HA 0.06 -0.04 0.21 -0.75 4.34 3.82 3il3A1 ALA 276 HB3 0.08 0.03 0.07 -0.04 1.41 1.54 3il3A1 ALA 277 H 0.05 0.40 -0.52 -0.55 8.40 7.79 3il3A1 ALA 277 HA -0.06 0.12 0.29 -0.75 4.34 3.94 3il3A1 ALA 277 HB3 0.00 -0.02 -0.09 -0.04 1.41 1.26 3il3A1 THR 278 H 0.06 0.38 -0.80 -0.55 8.28 7.38 3il3A1 THR 278 HA 0.08 0.06 -0.01 -0.75 4.39 3.77 3il3A1 THR 278 HB 0.24 0.18 0.03 -0.04 4.32 4.74 3il3A1 THR 278 HG23 0.28 0.03 0.04 -0.04 1.22 1.53 3il3A1 VAL 279 H 0.03 0.10 -0.05 -0.55 8.24 7.77 3il3A1 VAL 279 HA 0.02 0.19 0.39 -0.75 4.13 3.97 3il3A1 VAL 279 HB 0.12 -0.03 0.00 -0.04 2.12 2.17 3il3A1 VAL 279 HG13 0.10 0.01 -0.24 -0.04 0.97 0.81 3il3A1 VAL 279 HG23 0.16 0.01 -0.24 -0.04 0.95 0.83 3il3A1 PRO 280 HA -0.43 0.10 0.36 -0.51 4.44 3.96 3il3A1 PRO 280 HB2 -0.42 -0.07 -0.20 -0.04 2.28 1.56 3il3A1 PRO 280 HB3 -1.46 0.06 -0.09 -0.04 2.02 0.49 3il3A1 PRO 280 HG2 -0.31 0.11 0.05 -0.04 2.03 1.84 3il3A1 PRO 280 HG3 -0.71 0.00 0.07 -0.04 2.03 1.35 3il3A1 PRO 280 HD2 -0.21 -0.07 -0.52 -0.04 3.68 2.84 3il3A1 PRO 280 HD3 -0.77 0.07 0.03 -0.04 3.65 2.94 3il3A1 VAL 281 H -0.16 0.45 -0.33 -0.55 8.24 7.66 3il3A1 VAL 281 HA -0.09 0.05 0.52 -0.75 4.13 3.86 3il3A1 VAL 281 HB -0.02 0.11 0.03 -0.04 2.12 2.20 3il3A1 VAL 281 HG13 -0.03 -0.02 -0.16 -0.04 0.97 0.73 3il3A1 VAL 281 HG23 -0.09 0.05 -0.08 -0.04 0.95 0.79 3il3A1 ALA 282 H -0.05 0.35 -0.21 -0.55 8.40 7.94 3il3A1 ALA 282 HA -0.03 0.00 0.32 -0.75 4.34 3.88 3il3A1 ALA 282 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 3il3A1 LEU 283 H -0.10 0.74 0.03 -0.55 8.37 8.49 3il3A1 LEU 283 HA -0.19 -0.00 0.28 -0.75 4.35 3.67 3il3A1 LEU 283 HB2 -0.09 -0.02 0.02 -0.04 1.64 1.51 3il3A1 LEU 283 HB3 -0.13 0.04 0.06 -0.04 1.64 1.57 3il3A1 LEU 283 HG -0.18 0.02 -0.37 -0.04 1.64 1.06 3il3A1 LEU 283 HD13 -0.26 -0.01 -0.07 -0.04 0.93 0.54 3il3A1 LEU 283 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.70 3il3A1 ASP 284 H -0.12 0.47 -0.44 -0.55 8.40 7.76 3il3A1 ASP 284 HA -0.11 -0.01 0.23 -0.75 4.63 3.99 3il3A1 ASP 284 HB2 -0.08 0.05 0.08 -0.04 2.71 2.71 3il3A1 ASP 284 HB3 -0.08 0.08 0.08 -0.04 2.70 2.74 3il3A1 GLU 285 H -0.08 0.66 -0.03 -0.55 8.60 8.61 3il3A1 GLU 285 HA -0.05 -0.00 0.37 -0.75 4.29 3.85 3il3A1 GLU 285 HB2 -0.04 0.10 0.11 -0.04 2.09 2.21 3il3A1 GLU 285 HB3 -0.03 -0.05 0.01 -0.04 1.99 1.87 3il3A1 GLU 285 HG2 0.00 -0.05 -0.00 -0.04 2.34 2.25 3il3A1 GLU 285 HG3 0.01 0.17 0.04 -0.04 2.34 2.52 3il3A1 ALA 286 H -0.18 0.54 -0.38 -0.55 8.40 7.84 3il3A1 ALA 286 HA -0.23 0.03 0.37 -0.75 4.34 3.76 3il3A1 ALA 286 HB3 -0.46 0.01 -0.02 -0.04 1.41 0.90 3il3A1 ILE 287 H -0.24 0.58 -0.01 -0.55 8.25 8.03 3il3A1 ILE 287 HA -0.21 0.16 0.64 -0.75 4.18 4.02 3il3A1 ILE 287 HB -0.15 0.07 0.16 -0.04 1.89 1.92 3il3A1 ILE 287 HG12 -0.74 0.02 -0.04 -0.04 1.49 0.69 3il3A1 ILE 287 HG13 -0.44 0.13 0.02 -0.04 1.21 0.88 3il3A1 ILE 287 HG23 0.06 0.00 -0.14 -0.04 0.93 0.82 3il3A1 ILE 287 HD13 -0.60 -0.03 -0.13 -0.04 0.88 0.07 3il3A1 ARG 288 H -0.09 0.55 -0.07 -0.55 8.46 8.30 3il3A1 ARG 288 HA -0.01 0.08 0.24 -0.75 4.34 3.89 3il3A1 ARG 288 HB2 -0.04 0.06 0.09 -0.04 1.90 1.96 3il3A1 ARG 288 HB3 -0.02 -0.04 0.02 -0.04 1.80 1.72 3il3A1 ARG 288 HG2 -0.01 0.01 0.02 -0.04 1.67 1.65 3il3A1 ARG 288 HG3 -0.03 -0.00 0.02 -0.04 1.67 1.62 3il3A1 ARG 288 HD2 -0.03 -0.04 -0.11 -0.04 3.22 3.00 3il3A1 ARG 288 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.12 3il3A1 ASP 289 H -0.07 0.26 -0.33 -0.55 8.40 7.71 3il3A1 ASP 289 HA -0.02 0.17 0.89 -0.75 4.63 4.93 3il3A1 ASP 289 HB2 -0.02 -0.05 0.14 -0.04 2.71 2.74 3il3A1 ASP 289 HB3 -0.03 -0.02 0.06 -0.04 2.70 2.67 3il3A1 GLY 290 H -0.05 0.27 -0.35 -0.55 8.43 7.76 3il3A1 GLY 290 HA2 0.02 0.09 0.19 -0.51 4.01 3.79 3il3A1 GLY 290 HA3 0.02 0.10 0.43 -0.51 4.01 4.05 3il3A1 ARG 291 H -0.10 0.16 -0.04 -0.55 8.46 7.93 3il3A1 ARG 291 HA 0.17 0.07 0.53 -0.75 4.34 4.36 3il3A1 ARG 291 HB2 -0.38 0.02 0.18 -0.04 1.90 1.67 3il3A1 ARG 291 HB3 -0.66 -0.02 -0.05 -0.04 1.80 1.03 3il3A1 ARG 291 HG2 0.25 0.02 0.01 -0.04 1.67 1.91 3il3A1 ARG 291 HG3 0.06 0.02 -0.07 -0.04 1.67 1.64 3il3A1 ARG 291 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.14 3il3A1 ARG 291 HD3 -0.11 0.01 0.00 -0.04 3.22 3.08 3il3A1 ILE 292 H -0.39 0.40 -0.14 -0.55 8.25 7.57 3il3A1 ILE 292 HA -0.29 0.07 0.51 -0.75 4.18 3.72 3il3A1 ILE 292 HB -0.49 -0.04 -0.12 -0.04 1.89 1.20 3il3A1 ILE 292 HG12 -1.70 0.07 -0.21 -0.04 1.49 -0.39 3il3A1 ILE 292 HG13 -0.85 -0.08 -0.23 -0.04 1.21 0.00 3il3A1 ILE 292 HG23 -0.45 -0.01 -0.24 -0.04 0.93 0.20 3il3A1 ILE 292 HD13 -0.49 -0.00 -0.13 -0.04 0.88 0.22 3il3A1 GLN 293 H 0.25 0.16 0.17 -0.55 8.47 8.50 3il3A1 GLN 293 HA 0.20 0.15 0.80 -0.75 4.36 4.75 3il3A1 GLN 293 HB2 0.19 -0.04 0.10 -0.04 2.15 2.36 3il3A1 GLN 293 HB3 0.13 0.02 0.06 -0.04 2.02 2.19 3il3A1 GLN 293 HG2 0.16 0.20 -0.24 -0.04 2.40 2.48 3il3A1 GLN 293 HG3 0.13 -0.05 0.01 -0.04 2.39 2.44 3il3A1 GLN 293 HE21 0.06 -0.12 0.01 -0.04 6.97 6.88 3il3A1 GLN 293 HE22 0.09 0.62 0.03 -0.04 7.69 8.39 3il3A1 ARG 294 H 0.14 0.12 0.14 -0.55 8.46 8.30 3il3A1 ARG 294 HA -0.08 0.05 0.40 -0.75 4.34 3.96 3il3A1 ARG 294 HB2 -0.07 -0.02 0.17 -0.04 1.90 1.95 3il3A1 ARG 294 HB3 -0.06 0.01 -0.01 -0.04 1.80 1.70 3il3A1 ARG 294 HG2 -0.21 -0.01 0.04 -0.04 1.67 1.45 3il3A1 ARG 294 HG3 -0.35 0.10 0.10 -0.04 1.67 1.48 3il3A1 ARG 294 HD2 -0.92 -0.04 0.01 -0.04 3.22 2.23 3il3A1 ARG 294 HD3 -0.34 0.02 0.03 -0.04 3.22 2.88 3il3A1 GLY 295 H 0.00 0.65 0.11 -0.55 8.43 8.65 3il3A1 GLY 295 HA2 0.04 -0.02 0.38 -0.51 4.01 3.90 3il3A1 GLY 295 HA3 0.05 0.08 0.63 -0.51 4.01 4.26 3il3A1 GLN 296 H 0.19 0.47 -0.55 -0.55 8.47 8.03 3il3A1 GLN 296 HA 0.13 0.06 0.40 -0.75 4.36 4.20 3il3A1 GLN 296 HB2 0.29 0.29 0.14 -0.04 2.15 2.83 3il3A1 GLN 296 HB3 0.34 -0.06 0.00 -0.04 2.02 2.26 3il3A1 GLN 296 HG2 0.15 -0.01 0.09 -0.04 2.40 2.60 3il3A1 GLN 296 HG3 0.16 0.03 0.02 -0.04 2.39 2.56 3il3A1 GLN 296 HE21 0.31 0.11 0.09 -0.04 6.97 7.44 3il3A1 GLN 296 HE22 0.13 -0.02 0.05 -0.04 7.69 7.80 3il3A1 LEU 297 H 0.14 0.16 0.23 -0.55 8.37 8.36 3il3A1 LEU 297 HA 0.12 0.17 0.85 -0.75 4.35 4.73 3il3A1 LEU 297 HB2 0.07 0.08 0.05 -0.04 1.64 1.81 3il3A1 LEU 297 HB3 0.07 -0.03 0.18 -0.04 1.64 1.82 3il3A1 LEU 297 HG 0.08 -0.03 -0.22 -0.04 1.64 1.43 3il3A1 LEU 297 HD13 0.07 0.01 -0.10 -0.04 0.93 0.87 3il3A1 LEU 297 HD23 0.05 0.01 -0.21 -0.04 0.89 0.69 3il3A1 LEU 298 H 0.13 0.77 0.36 -0.55 8.37 9.07 3il3A1 LEU 298 HA 0.18 0.17 1.01 -0.75 4.35 4.96 3il3A1 LEU 298 HB2 0.10 0.28 0.22 -0.04 1.64 2.20 3il3A1 LEU 298 HB3 0.08 -0.09 -0.04 -0.04 1.64 1.56 3il3A1 LEU 298 HG 0.02 -0.03 -0.11 -0.04 1.64 1.48 3il3A1 LEU 298 HD13 0.18 0.06 -0.50 -0.04 0.93 0.63 3il3A1 LEU 298 HD23 -0.11 -0.02 -0.14 -0.04 0.89 0.58 3il3A1 LEU 299 H 0.14 0.64 0.35 -0.55 8.37 8.95 3il3A1 LEU 299 HA 0.10 0.22 0.95 -0.75 4.35 4.86 3il3A1 LEU 299 HB2 0.08 0.01 -0.03 -0.04 1.64 1.66 3il3A1 LEU 299 HB3 0.09 -0.04 0.21 -0.04 1.64 1.87 3il3A1 LEU 299 HG 0.06 -0.00 -0.07 -0.04 1.64 1.59 3il3A1 LEU 299 HD13 0.08 -0.01 -0.32 -0.04 0.93 0.64 3il3A1 LEU 299 HD23 0.08 0.02 -0.06 -0.04 0.89 0.89 3il3A1 LEU 300 H 0.11 0.70 0.29 -0.55 8.37 8.92 3il3A1 LEU 300 HA 0.11 0.42 1.06 -0.75 4.35 5.19 3il3A1 LEU 300 HB2 0.14 -0.09 -0.02 -0.04 1.64 1.63 3il3A1 LEU 300 HB3 0.16 -0.03 0.10 -0.04 1.64 1.83 3il3A1 LEU 300 HG 0.11 0.14 -0.02 -0.04 1.64 1.82 3il3A1 LEU 300 HD13 0.21 -0.02 -0.13 -0.04 0.93 0.95 3il3A1 LEU 300 HD23 0.07 -0.01 -0.19 -0.04 0.89 0.72 3il3A1 GLU 301 H 0.15 0.40 0.34 -0.55 8.60 8.94 3il3A1 GLU 301 HA 0.17 0.32 0.88 -0.75 4.29 4.91 3il3A1 GLU 301 HB2 0.14 0.09 0.04 -0.04 2.09 2.31 3il3A1 GLU 301 HB3 0.12 0.01 -0.27 -0.04 1.99 1.80 3il3A1 GLU 301 HG2 0.18 -0.01 -0.24 -0.04 2.34 2.23 3il3A1 GLU 301 HG3 0.12 0.05 -0.04 -0.04 2.34 2.44 3il3A1 ALA 302 H 0.25 0.56 0.39 -0.55 8.40 9.06 3il3A1 ALA 302 HA 0.27 -0.04 0.58 -0.75 4.34 4.39 3il3A1 ALA 302 HB3 0.12 0.04 0.01 -0.04 1.41 1.53 3il3A1 PHE 303 H 0.39 0.18 0.27 -0.55 8.34 8.62 3il3A1 PHE 303 HA 0.33 0.26 1.06 -0.75 4.62 5.52 3il3A1 PHE 303 HB2 0.07 0.02 -0.01 -0.04 3.15 3.19 3il3A1 PHE 303 HB3 0.13 -0.07 0.08 -0.04 3.06 3.16 3il3A1 PHE 303 HD2 -0.02 -0.04 -0.09 -0.04 7.28 7.10 3il3A1 PHE 303 HE2 -0.52 -0.04 -0.10 -0.04 7.38 6.68 3il3A1 PHE 303 HZ -1.02 -0.05 -0.11 -0.04 7.32 6.11 3il3A1 GLY 304 H -0.60 0.70 0.40 -0.55 8.43 8.39 3il3A1 GLY 304 HA2 0.15 0.02 0.67 -0.51 4.01 4.35 3il3A1 GLY 304 HA3 -0.01 0.12 0.37 -0.51 4.01 3.98 3il3A1 GLY 305 H 0.08 0.05 0.15 -0.55 8.43 8.16 3il3A1 GLY 305 HA2 -0.10 0.02 0.50 -0.51 4.01 3.92 3il3A1 GLY 305 HA3 -0.07 0.07 0.32 -0.51 4.01 3.82 3il3A1 GLY 306 H -0.42 0.12 0.11 -0.55 8.43 7.69 3il3A1 GLY 306 HA2 -0.12 0.04 0.40 -0.51 4.01 3.83 3il3A1 GLY 306 HA3 -0.03 0.16 0.19 -0.51 4.01 3.81 3il3A1 TRP 307 H 0.15 0.61 0.33 -0.55 7.97 8.52 3il3A1 TRP 307 HA -0.02 0.02 0.26 -0.75 4.62 4.12 3il3A1 TRP 307 HB2 0.33 -0.05 0.14 -0.04 3.23 3.61 3il3A1 TRP 307 HB3 0.10 0.08 0.03 -0.04 3.23 3.40 3il3A1 TRP 307 HD1 0.16 0.17 -0.13 -0.04 7.22 7.38 3il3A1 TRP 307 HE1 0.11 -0.03 0.02 -0.04 10.20 10.25 3il3A1 TRP 307 HE3 -0.13 0.30 -0.01 -0.04 7.59 7.72 3il3A1 TRP 307 HZ2 0.11 -0.04 -0.03 -0.04 7.44 7.44 3il3A1 TRP 307 HZ3 0.26 -0.00 -0.12 -0.04 7.13 7.22 3il3A1 TRP 307 HH2 0.16 -0.01 -0.10 -0.04 7.19 7.20 3il3A1 THR 308 H 0.10 0.59 0.09 -0.55 8.28 8.52 3il3A1 THR 308 HA 0.06 0.25 0.82 -0.75 4.39 4.76 3il3A1 THR 308 HB -0.26 0.04 0.07 -0.04 4.32 4.13 3il3A1 THR 308 HG23 -0.16 -0.02 -0.14 -0.04 1.22 0.86 3il3A1 TRP 309 H -0.08 0.54 0.23 -0.55 7.97 8.12 3il3A1 TRP 309 HA 0.11 0.11 0.42 -0.75 4.62 4.51 3il3A1 TRP 309 HB2 0.29 0.11 0.26 -0.04 3.23 3.86 3il3A1 TRP 309 HB3 0.19 0.01 0.21 -0.04 3.23 3.60 3il3A1 TRP 309 HD1 0.19 0.04 -0.26 -0.04 7.22 7.15 3il3A1 TRP 309 HE1 -0.09 0.04 -0.12 -0.04 10.20 9.99 3il3A1 TRP 309 HE3 0.02 -0.03 -0.66 -0.04 7.59 6.88 3il3A1 TRP 309 HZ2 -0.08 0.07 -0.10 -0.04 7.44 7.29 3il3A1 TRP 309 HZ3 0.20 -0.09 -0.22 -0.04 7.13 6.98 3il3A1 TRP 309 HH2 0.10 0.05 -0.17 -0.04 7.19 7.13 3il3A1 GLY 310 H 0.40 0.49 0.42 -0.55 8.43 9.20 3il3A1 GLY 310 HA2 0.20 0.12 0.65 -0.51 4.01 4.47 3il3A1 GLY 310 HA3 0.13 0.04 0.47 -0.51 4.01 4.14 3il3A1 SER 311 H 0.18 0.54 0.42 -0.55 8.46 9.06 3il3A1 SER 311 HA 0.16 0.18 0.90 -0.75 4.49 4.98 3il3A1 SER 311 HB2 0.13 0.10 0.12 -0.04 3.95 4.26 3il3A1 SER 311 HB3 0.16 -0.07 -0.09 -0.04 3.93 3.88 3il3A1 ALA 312 H 0.12 0.60 0.24 -0.55 8.40 8.81 3il3A1 ALA 312 HA 0.12 0.18 0.50 -0.75 4.34 4.39 3il3A1 ALA 312 HB3 0.06 0.01 0.04 -0.04 1.41 1.47 3il3A1 LEU 313 H 0.13 0.22 0.09 -0.55 8.37 8.26 3il3A1 LEU 313 HA 0.09 0.27 0.90 -0.75 4.35 4.86 3il3A1 LEU 313 HB2 0.10 0.01 0.09 -0.04 1.64 1.80 3il3A1 LEU 313 HB3 0.09 -0.14 0.18 -0.04 1.64 1.74 3il3A1 LEU 313 HG 0.08 -0.00 -0.11 -0.04 1.64 1.56 3il3A1 LEU 313 HD13 0.07 0.03 -0.06 -0.04 0.93 0.93 3il3A1 LEU 313 HD23 0.07 0.01 -0.04 -0.04 0.89 0.89 3il3A1 VAL 314 H 0.09 0.81 0.33 -0.55 8.24 8.93 3il3A1 VAL 314 HA 0.08 0.25 1.19 -0.75 4.13 4.90 3il3A1 VAL 314 HB 0.09 -0.08 -0.02 -0.04 2.12 2.08 3il3A1 VAL 314 HG13 0.12 -0.01 -0.41 -0.04 0.97 0.63 3il3A1 VAL 314 HG23 0.08 -0.01 -0.39 -0.04 0.95 0.59 3il3A1 ARG 315 H 0.08 0.69 0.30 -0.55 8.46 8.98 3il3A1 ARG 315 HA 0.13 0.17 0.93 -0.75 4.34 4.81 3il3A1 ARG 315 HB2 0.07 -0.06 0.06 -0.04 1.90 1.92 3il3A1 ARG 315 HB3 0.06 -0.02 -0.02 -0.04 1.80 1.78 3il3A1 ARG 315 HG2 0.05 0.05 -0.12 -0.04 1.67 1.60 3il3A1 ARG 315 HG3 0.08 0.14 -0.17 -0.04 1.67 1.68 3il3A1 ARG 315 HD2 0.05 -0.09 -0.01 -0.04 3.22 3.12 3il3A1 ARG 315 HD3 0.04 -0.06 0.01 -0.04 3.22 3.16 3il3A1 PHE 316 H 0.26 0.57 0.07 -0.55 8.34 8.68 3il3A1 PHE 316 HA 0.03 0.04 0.03 -0.75 4.62 3.97 3il3A1 PHE 316 HB2 0.04 -0.01 -0.10 -0.04 3.15 3.04 3il3A1 PHE 316 HB3 0.05 0.07 -0.02 -0.04 3.06 3.12 3il3A1 PHE 316 HD2 0.02 0.02 -0.43 -0.04 7.28 6.85 3il3A1 PHE 316 HE2 -0.01 0.04 -0.16 -0.04 7.38 7.21 3il3A1 PHE 316 HZ -0.02 0.01 -0.09 -0.04 7.32 7.18