============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. HIS 16 0.900 20.005 17.317 33.899 -99.200 -91.000 HIS 27 0.900 -5.628 11.810 42.248 -99.200 -91.000 PHE 28 1.000 -0.033 6.337 46.056 -99.200 -91.000 HIS 36 0.900 4.965 -11.097 39.072 -99.200 -91.000 PHE 37 1.000 8.605 -8.300 37.410 -99.200 -91.000 TYR 41 0.840 -0.846 3.652 41.953 -99.200 -91.000 HIS 42 0.900 -7.342 7.446 36.617 -99.200 -91.000 HIS 54 0.900 -6.799 12.049 34.613 -99.200 -91.000 PHE 69 1.000 9.572 3.065 37.671 -99.200 -91.000 PHE 79 1.000 11.882 8.440 22.635 -99.200 -91.000 HIS 81 0.900 6.258 12.630 15.441 -99.200 -91.000 TYR 100 0.840 -6.491 9.446 31.735 -99.200 -91.000 HIS 103 0.900 -11.163 7.605 23.689 -99.200 -91.000 PHE 109 1.000 -10.825 3.821 20.065 -99.200 -91.000 HIS 115 0.900 -15.377 4.555 17.946 -99.200 -91.000 PHE 125 1.000 -7.352 4.904 15.358 -99.200 -91.000 TYR 135 0.840 10.893 12.252 17.097 -99.200 -91.000 PHE 141 1.000 13.778 3.967 21.314 -99.200 -91.000 HIS 143 0.900 8.515 0.424 20.637 -99.200 -91.000 PHE 157 1.000 -11.438 9.549 19.374 -99.200 -91.000 PHE 164 1.000 0.744 0.066 28.929 -99.200 -91.000 TYR 173 0.840 -0.940 -11.603 22.938 -99.200 -91.000 TYR 174 0.840 5.767 -9.077 25.762 -99.200 -91.000 TRP 182 1.040 3.057 -7.702 17.433 -99.200 -91.000 TRP6 182 1.020 1.972 -9.307 18.778 -99.200 -91.000 PHE 193 1.000 15.035 -7.685 19.281 -99.200 -91.000 TRP 200 1.040 8.145 -9.310 10.957 -99.200 -91.000 TRP6 200 1.020 9.002 -10.834 9.330 -99.200 -91.000 PHE 202 1.000 3.516 0.597 10.280 -99.200 -91.000 TRP 207 1.040 -3.155 -9.794 9.884 -99.200 -91.000 TRP6 207 1.020 -3.942 -10.814 11.884 -99.200 -91.000 TYR 217 0.840 2.060 -14.958 12.671 -99.200 -91.000 PHE 223 1.000 10.393 -21.225 22.957 -99.200 -91.000 TYR 228 0.840 2.798 -19.895 10.035 -99.200 -91.000 TYR 240 0.840 -15.182 -6.037 5.509 -99.200 -91.000 TYR 246 0.840 -1.947 -9.749 2.574 -99.200 -91.000 TRP 253 1.040 4.906 -8.843 8.155 -99.200 -91.000 TRP6 253 1.020 2.691 -9.349 7.453 -99.200 -91.000 HIS 254 0.900 12.444 -9.316 0.929 -99.200 -91.000 PHE 263 1.000 9.041 2.320 10.858 -99.200 -91.000 PHE 274 1.000 -6.445 8.785 6.465 -99.200 -91.000 PHE 277 1.000 -10.237 3.139 2.525 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3lq8A1 ILE 1053 HA -0.01 -0.06 0.14 -0.75 4.18 3.50 3lq8A1 ILE 1053 HB 0.00 -0.05 -0.12 -0.04 1.89 1.68 3lq8A1 ILE 1053 HG12 0.00 0.08 -0.09 -0.04 1.49 1.43 3lq8A1 ILE 1053 HG13 0.00 -0.13 -0.32 -0.04 1.21 0.72 3lq8A1 ILE 1053 HG23 -0.01 0.02 -0.02 -0.04 0.93 0.88 3lq8A1 ILE 1053 HD13 0.01 -0.00 -0.13 -0.04 0.88 0.72 3lq8A1 ASP 1054 H -0.00 0.16 0.01 -0.55 8.40 8.02 3lq8A1 ASP 1054 HA -0.00 0.18 0.90 -0.75 4.63 4.95 3lq8A1 ASP 1054 HB2 -0.00 0.09 0.05 -0.04 2.71 2.81 3lq8A1 ASP 1054 HB3 -0.00 0.02 0.16 -0.04 2.70 2.84 3lq8A1 LEU 1055 H -0.00 0.29 -0.02 -0.55 8.37 8.08 3lq8A1 LEU 1055 HA -0.00 0.09 0.22 -0.75 4.35 3.91 3lq8A1 LEU 1055 HB2 -0.01 -0.04 0.07 -0.04 1.64 1.63 3lq8A1 LEU 1055 HB3 -0.01 0.02 -0.05 -0.04 1.64 1.57 3lq8A1 LEU 1055 HG -0.00 0.06 -0.04 -0.04 1.64 1.62 3lq8A1 LEU 1055 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.88 3lq8A1 LEU 1055 HD23 -0.00 0.00 -0.06 -0.04 0.89 0.79 3lq8A1 SER 1056 H -0.00 0.05 -0.26 -0.55 8.46 7.70 3lq8A1 SER 1056 HA -0.00 0.08 0.35 -0.75 4.49 4.15 3lq8A1 SER 1056 HB2 -0.00 -0.01 0.07 -0.04 3.95 3.96 3lq8A1 SER 1056 HB3 -0.00 -0.01 -0.01 -0.04 3.93 3.87 3lq8A1 ALA 1057 H -0.00 0.35 -0.39 -0.55 8.40 7.81 3lq8A1 ALA 1057 HA 0.00 0.08 0.47 -0.75 4.34 4.14 3lq8A1 ALA 1057 HB3 0.00 0.00 0.11 -0.04 1.41 1.49 3lq8A1 LEU 1058 H -0.00 0.46 -0.50 -0.55 8.37 7.79 3lq8A1 LEU 1058 HA 0.00 0.11 0.80 -0.75 4.35 4.51 3lq8A1 LEU 1058 HB2 0.00 0.06 -0.10 -0.04 1.64 1.56 3lq8A1 LEU 1058 HB3 0.00 -0.09 0.06 -0.04 1.64 1.57 3lq8A1 LEU 1058 HG 0.01 0.02 -0.29 -0.04 1.64 1.33 3lq8A1 LEU 1058 HD13 0.01 -0.01 -0.14 -0.04 0.93 0.76 3lq8A1 LEU 1058 HD23 0.01 0.01 -0.10 -0.04 0.89 0.77 3lq8A1 ASN 1059 H -0.00 0.10 0.12 -0.55 8.53 8.20 3lq8A1 ASN 1059 HA -0.00 0.17 0.44 -0.75 4.76 4.61 3lq8A1 ASN 1059 HB2 -0.00 -0.13 0.10 -0.04 2.88 2.81 3lq8A1 ASN 1059 HB3 -0.00 0.10 0.15 -0.04 2.79 3.00 3lq8A1 ASN 1059 HD21 -0.00 0.11 0.06 -0.04 7.03 7.15 3lq8A1 ASN 1059 HD22 -0.00 0.00 0.05 -0.04 7.74 7.75 3lq8A1 PRO 1060 HA -0.01 0.11 0.48 -0.51 4.44 4.51 3lq8A1 PRO 1060 HB2 -0.01 0.02 0.01 -0.04 2.28 2.27 3lq8A1 PRO 1060 HB3 -0.01 0.08 0.15 -0.04 2.02 2.20 3lq8A1 PRO 1060 HG2 -0.00 -0.02 0.05 -0.04 2.03 2.02 3lq8A1 PRO 1060 HG3 -0.00 0.08 0.09 -0.04 2.03 2.15 3lq8A1 PRO 1060 HD2 -0.00 0.04 0.27 -0.04 3.68 3.94 3lq8A1 PRO 1060 HD3 -0.00 0.28 0.22 -0.04 3.65 4.11 3lq8A1 GLU 1061 H -0.01 0.07 -0.40 -0.55 8.60 7.71 3lq8A1 GLU 1061 HA -0.00 0.15 0.61 -0.75 4.29 4.29 3lq8A1 GLU 1061 HB2 0.00 0.08 -0.03 -0.04 2.09 2.10 3lq8A1 GLU 1061 HB3 0.00 0.04 0.05 -0.04 1.99 2.05 3lq8A1 GLU 1061 HG2 -0.00 -0.05 0.04 -0.04 2.34 2.29 3lq8A1 GLU 1061 HG3 -0.00 -0.11 0.04 -0.04 2.34 2.23 3lq8A1 LEU 1062 H -0.01 0.09 -0.06 -0.55 8.37 7.84 3lq8A1 LEU 1062 HA -0.02 0.08 0.45 -0.75 4.35 4.10 3lq8A1 LEU 1062 HB2 -0.01 -0.04 0.10 -0.04 1.64 1.65 3lq8A1 LEU 1062 HB3 -0.01 0.16 0.07 -0.04 1.64 1.82 3lq8A1 LEU 1062 HG -0.00 0.02 -0.18 -0.04 1.64 1.44 3lq8A1 LEU 1062 HD13 -0.02 -0.03 -0.16 -0.04 0.93 0.68 3lq8A1 LEU 1062 HD23 0.01 -0.01 0.04 -0.04 0.89 0.89 3lq8A1 VAL 1063 H -0.02 0.17 -0.48 -0.55 8.24 7.36 3lq8A1 VAL 1063 HA -0.03 0.07 0.30 -0.75 4.13 3.72 3lq8A1 VAL 1063 HB -0.02 -0.05 0.11 -0.04 2.12 2.11 3lq8A1 VAL 1063 HG13 -0.03 -0.00 -0.15 -0.04 0.97 0.74 3lq8A1 VAL 1063 HG23 -0.01 0.04 -0.14 -0.04 0.95 0.80 3lq8A1 GLN 1064 H -0.06 0.51 -0.02 -0.55 8.47 8.35 3lq8A1 GLN 1064 HA -0.19 0.03 0.43 -0.75 4.36 3.87 3lq8A1 GLN 1064 HB2 -0.04 0.07 0.11 -0.04 2.15 2.25 3lq8A1 GLN 1064 HB3 -0.12 -0.02 0.03 -0.04 2.02 1.87 3lq8A1 GLN 1064 HG2 -0.05 -0.04 0.05 -0.04 2.40 2.32 3lq8A1 GLN 1064 HG3 -0.04 0.09 0.13 -0.04 2.39 2.53 3lq8A1 GLN 1064 HE21 0.01 -0.02 0.00 -0.04 6.97 6.92 3lq8A1 GLN 1064 HE22 -0.00 -0.02 0.01 -0.04 7.69 7.64 3lq8A1 ALA 1065 H -0.08 0.37 -0.39 -0.55 8.40 7.75 3lq8A1 ALA 1065 HA 0.04 0.05 0.52 -0.75 4.34 4.20 3lq8A1 ALA 1065 HB3 -0.01 0.02 0.07 -0.04 1.41 1.46 3lq8A1 VAL 1066 H -0.07 0.50 -0.06 -0.55 8.24 8.06 3lq8A1 VAL 1066 HA -0.05 0.01 0.30 -0.75 4.13 3.64 3lq8A1 VAL 1066 HB -0.05 0.16 0.11 -0.04 2.12 2.31 3lq8A1 VAL 1066 HG13 -0.01 -0.03 -0.15 -0.04 0.97 0.74 3lq8A1 VAL 1066 HG23 -0.03 0.02 0.03 -0.04 0.95 0.94 3lq8A1 GLN 1067 H -0.18 0.27 -0.56 -0.55 8.47 7.45 3lq8A1 GLN 1067 HA -0.06 0.03 0.68 -0.75 4.36 4.25 3lq8A1 GLN 1067 HB2 -0.23 0.10 0.11 -0.04 2.15 2.08 3lq8A1 GLN 1067 HB3 -0.10 -0.05 0.04 -0.04 2.02 1.87 3lq8A1 GLN 1067 HG2 -0.08 0.11 -0.04 -0.04 2.40 2.35 3lq8A1 GLN 1067 HG3 -0.07 -0.07 -0.05 -0.04 2.39 2.16 3lq8A1 GLN 1067 HE21 -0.02 -0.05 -0.02 -0.04 6.97 6.84 3lq8A1 GLN 1067 HE22 -0.03 0.02 -0.07 -0.04 7.69 7.57 3lq8A1 HIS 1068 H -0.36 0.48 -0.05 -0.55 8.41 7.94 3lq8A1 HIS 1068 HA -0.01 0.02 0.64 -0.75 4.63 4.52 3lq8A1 HIS 1068 HB2 -0.03 0.11 0.12 -0.04 3.26 3.43 3lq8A1 HIS 1068 HB3 -0.02 -0.07 0.14 -0.04 3.20 3.21 3lq8A1 HIS 1068 HD2 -0.02 -0.08 0.06 -0.04 6.97 6.89 3lq8A1 HIS 1068 HE1 -0.01 -0.09 -0.00 -0.04 7.75 7.60 3lq8A1 VAL 1069 H 0.00 0.21 -0.48 -0.55 8.24 7.42 3lq8A1 VAL 1069 HA 0.01 0.25 0.90 -0.75 4.13 4.54 3lq8A1 VAL 1069 HB -0.02 -0.03 0.12 -0.04 2.12 2.15 3lq8A1 VAL 1069 HG13 -0.00 0.01 -0.17 -0.04 0.97 0.77 3lq8A1 VAL 1069 HG23 -0.03 -0.01 -0.09 -0.04 0.95 0.78 3lq8A1 VAL 1070 H 0.00 0.23 -0.30 -0.55 8.24 7.62 3lq8A1 VAL 1070 HA -0.01 0.27 0.50 -0.75 4.13 4.13 3lq8A1 VAL 1070 HB -0.02 0.04 0.25 -0.04 2.12 2.34 3lq8A1 VAL 1070 HG13 -0.00 -0.00 0.01 -0.04 0.97 0.93 3lq8A1 VAL 1070 HG23 -0.01 -0.04 0.02 -0.04 0.95 0.88 3lq8A1 ILE 1071 H 0.00 0.60 0.33 -0.55 8.25 8.63 3lq8A1 ILE 1071 HA -0.00 0.12 0.74 -0.75 4.18 4.29 3lq8A1 ILE 1071 HB 0.00 -0.06 -0.18 -0.04 1.89 1.61 3lq8A1 ILE 1071 HG12 -0.00 0.06 -0.11 -0.04 1.49 1.39 3lq8A1 ILE 1071 HG13 -0.01 0.08 -0.36 -0.04 1.21 0.88 3lq8A1 ILE 1071 HG23 -0.00 0.01 -0.22 -0.04 0.93 0.68 3lq8A1 ILE 1071 HD13 -0.01 0.00 -0.42 -0.04 0.88 0.41 3lq8A1 GLY 1072 H -0.00 0.15 0.06 -0.55 8.43 8.09 3lq8A1 GLY 1072 HA2 0.00 0.11 0.50 -0.51 4.01 4.12 3lq8A1 GLY 1072 HA3 -0.00 0.00 0.33 -0.51 4.01 3.83 3lq8A1 PRO 1073 HA 0.00 0.14 0.28 -0.51 4.44 4.36 3lq8A1 PRO 1073 HB2 0.00 0.01 0.02 -0.04 2.28 2.27 3lq8A1 PRO 1073 HB3 0.01 0.12 0.11 -0.04 2.02 2.21 3lq8A1 PRO 1073 HG2 0.00 0.06 0.10 -0.04 2.03 2.15 3lq8A1 PRO 1073 HG3 0.01 0.03 0.11 -0.04 2.03 2.14 3lq8A1 PRO 1073 HD2 0.00 0.07 0.20 -0.04 3.68 3.90 3lq8A1 PRO 1073 HD3 0.00 0.12 0.30 -0.04 3.65 4.03 3lq8A1 SER 1074 H -0.00 0.03 -0.40 -0.55 8.46 7.54 3lq8A1 SER 1074 HA -0.00 0.18 0.52 -0.75 4.49 4.43 3lq8A1 SER 1074 HB2 -0.00 0.02 0.07 -0.04 3.95 3.99 3lq8A1 SER 1074 HB3 -0.00 -0.03 0.03 -0.04 3.93 3.88 3lq8A1 SER 1075 H -0.00 0.49 -0.25 -0.55 8.46 8.15 3lq8A1 SER 1075 HA -0.01 0.10 0.73 -0.75 4.49 4.56 3lq8A1 SER 1075 HB2 -0.00 0.13 0.06 -0.04 3.95 4.09 3lq8A1 SER 1075 HB3 -0.00 0.08 0.14 -0.04 3.93 4.11 3lq8A1 LEU 1076 H -0.02 0.32 -0.40 -0.55 8.37 7.73 3lq8A1 LEU 1076 HA -0.03 0.26 1.10 -0.75 4.35 4.93 3lq8A1 LEU 1076 HB2 -0.02 -0.03 -0.24 -0.04 1.64 1.31 3lq8A1 LEU 1076 HB3 -0.02 0.02 -0.03 -0.04 1.64 1.57 3lq8A1 LEU 1076 HG -0.08 -0.04 -0.53 -0.04 1.64 0.94 3lq8A1 LEU 1076 HD13 -0.04 0.03 -0.28 -0.04 0.93 0.61 3lq8A1 LEU 1076 HD23 -0.02 -0.01 -0.19 -0.04 0.89 0.64 3lq8A1 ILE 1077 H -0.08 0.69 0.27 -0.55 8.25 8.59 3lq8A1 ILE 1077 HA -0.12 0.16 0.92 -0.75 4.18 4.39 3lq8A1 ILE 1077 HB -0.14 -0.08 0.14 -0.04 1.89 1.78 3lq8A1 ILE 1077 HG12 -0.02 0.02 -0.07 -0.04 1.49 1.37 3lq8A1 ILE 1077 HG13 -0.04 0.01 -0.22 -0.04 1.21 0.92 3lq8A1 ILE 1077 HG23 -0.14 -0.01 -0.15 -0.04 0.93 0.59 3lq8A1 ILE 1077 HD13 0.02 -0.01 -0.07 -0.04 0.88 0.77 3lq8A1 VAL 1078 H -0.20 0.26 0.11 -0.55 8.24 7.86 3lq8A1 VAL 1078 HA -0.46 0.18 0.93 -0.75 4.13 4.03 3lq8A1 VAL 1078 HB -0.55 0.00 0.02 -0.04 2.12 1.56 3lq8A1 VAL 1078 HG13 -1.16 0.01 -0.22 -0.04 0.97 -0.43 3lq8A1 VAL 1078 HG23 -0.19 0.03 -0.21 -0.04 0.95 0.54 3lq8A1 HIS 1079 H -0.28 0.59 0.13 -0.55 8.41 8.30 3lq8A1 HIS 1079 HA -0.05 0.08 0.57 -0.75 4.63 4.48 3lq8A1 HIS 1079 HB2 0.03 0.11 0.21 -0.04 3.26 3.57 3lq8A1 HIS 1079 HB3 -0.01 -0.07 0.05 -0.04 3.20 3.13 3lq8A1 HIS 1079 HD2 0.05 -0.06 -0.71 -0.04 6.97 6.22 3lq8A1 HIS 1079 HE1 -0.04 -0.01 -0.14 -0.04 7.75 7.52 3lq8A1 PHE 1080 H 0.16 0.21 0.10 -0.55 8.34 8.26 3lq8A1 PHE 1080 HA -0.31 0.14 -0.10 -0.75 4.62 3.60 3lq8A1 PHE 1080 HB2 -0.08 -0.03 0.04 -0.04 3.15 3.04 3lq8A1 PHE 1080 HB3 -0.11 0.04 -0.05 -0.04 3.06 2.90 3lq8A1 PHE 1080 HD2 -0.41 0.01 -0.05 -0.04 7.28 6.79 3lq8A1 PHE 1080 HE2 -0.22 0.04 -0.07 -0.04 7.38 7.09 3lq8A1 PHE 1080 HZ -0.15 0.07 -0.08 -0.04 7.32 7.12 3lq8A1 ASN 1081 H 0.16 0.03 -0.08 -0.55 8.53 8.10 3lq8A1 ASN 1081 HA 0.16 0.14 0.66 -0.75 4.76 4.96 3lq8A1 ASN 1081 HB2 0.08 0.03 0.04 -0.04 2.88 2.99 3lq8A1 ASN 1081 HB3 0.09 0.01 0.07 -0.04 2.79 2.92 3lq8A1 ASN 1081 HD21 0.03 0.00 -0.06 -0.04 7.03 6.96 3lq8A1 ASN 1081 HD22 0.04 0.02 -0.06 -0.04 7.74 7.70 3lq8A1 GLU 1082 H 0.17 0.13 -0.39 -0.55 8.60 7.96 3lq8A1 GLU 1082 HA 0.16 0.12 0.61 -0.75 4.29 4.43 3lq8A1 GLU 1082 HB2 0.24 0.21 0.28 -0.04 2.09 2.78 3lq8A1 GLU 1082 HB3 0.20 -0.04 0.14 -0.04 1.99 2.25 3lq8A1 GLU 1082 HG2 -0.00 0.04 -0.06 -0.04 2.34 2.28 3lq8A1 GLU 1082 HG3 0.06 -0.13 -0.06 -0.04 2.34 2.17 3lq8A1 VAL 1083 H 0.18 0.43 -0.04 -0.55 8.24 8.26 3lq8A1 VAL 1083 HA 0.04 0.10 0.59 -0.75 4.13 4.11 3lq8A1 VAL 1083 HB 0.08 0.01 0.09 -0.04 2.12 2.25 3lq8A1 VAL 1083 HG13 -0.07 -0.01 -0.23 -0.04 0.97 0.62 3lq8A1 VAL 1083 HG23 0.18 0.01 -0.10 -0.04 0.95 1.00 3lq8A1 ILE 1084 H -0.06 0.57 0.47 -0.55 8.25 8.68 3lq8A1 ILE 1084 HA 0.04 0.07 0.64 -0.75 4.18 4.18 3lq8A1 ILE 1084 HB -0.08 0.06 -0.07 -0.04 1.89 1.77 3lq8A1 ILE 1084 HG12 -0.42 0.01 -0.04 -0.04 1.49 1.00 3lq8A1 ILE 1084 HG13 -0.50 -0.04 -0.13 -0.04 1.21 0.51 3lq8A1 ILE 1084 HG23 0.01 -0.02 -0.15 -0.04 0.93 0.73 3lq8A1 ILE 1084 HD13 -0.16 -0.00 -0.16 -0.04 0.88 0.51 3lq8A1 GLY 1085 H -0.08 0.41 0.26 -0.55 8.43 8.47 3lq8A1 GLY 1085 HA2 -0.01 0.10 0.51 -0.51 4.01 4.10 3lq8A1 GLY 1085 HA3 -0.01 0.03 0.29 -0.51 4.01 3.80 3lq8A1 ARG 1086 H -0.02 0.25 0.14 -0.55 8.46 8.27 3lq8A1 ARG 1086 HA -0.04 0.05 0.82 -0.75 4.34 4.42 3lq8A1 ARG 1086 HB2 -0.07 -0.03 -0.02 -0.04 1.90 1.75 3lq8A1 ARG 1086 HB3 -0.02 -0.03 0.09 -0.04 1.80 1.80 3lq8A1 ARG 1086 HG2 -0.03 0.27 -0.15 -0.04 1.67 1.72 3lq8A1 ARG 1086 HG3 -0.03 -0.05 0.00 -0.04 1.67 1.55 3lq8A1 ARG 1086 HD2 -0.01 -0.06 -0.05 -0.04 3.22 3.07 3lq8A1 ARG 1086 HD3 -0.02 0.04 -0.08 -0.04 3.22 3.12 3lq8A1 GLY 1087 H 0.02 0.51 0.17 -0.55 8.43 8.58 3lq8A1 GLY 1087 HA2 0.01 0.11 0.86 -0.51 4.01 4.48 3lq8A1 GLY 1087 HA3 0.04 0.12 0.18 -0.51 4.01 3.84 3lq8A1 HIS 1088 H 0.09 0.19 0.19 -0.55 8.41 8.34 3lq8A1 HIS 1088 HA -0.17 0.08 0.34 -0.75 4.63 4.13 3lq8A1 HIS 1088 HB2 -0.16 -0.01 0.17 -0.04 3.26 3.23 3lq8A1 HIS 1088 HB3 -0.38 0.01 0.14 -0.04 3.20 2.93 3lq8A1 HIS 1088 HD2 -1.74 -0.01 -0.16 -0.04 6.97 5.02 3lq8A1 HIS 1088 HE1 -0.13 -0.01 0.01 -0.04 7.75 7.58 3lq8A1 PHE 1089 H 0.21 0.11 -0.02 -0.55 8.34 8.09 3lq8A1 PHE 1089 HA 0.06 0.16 0.74 -0.75 4.62 4.84 3lq8A1 PHE 1089 HB2 0.07 0.23 0.16 -0.04 3.15 3.56 3lq8A1 PHE 1089 HB3 0.06 -0.08 0.09 -0.04 3.06 3.09 3lq8A1 PHE 1089 HD2 0.06 0.02 0.06 -0.04 7.28 7.38 3lq8A1 PHE 1089 HE2 -0.02 0.00 0.00 -0.04 7.38 7.33 3lq8A1 PHE 1089 HZ -0.05 0.01 -0.01 -0.04 7.32 7.23 3lq8A1 GLY 1090 H 0.15 0.10 -0.01 -0.55 8.43 8.12 3lq8A1 GLY 1090 HA2 0.09 0.16 0.94 -0.51 4.01 4.69 3lq8A1 GLY 1090 HA3 0.16 0.00 0.19 -0.51 4.01 3.86 3lq8A1 CYS 1091 H 0.07 0.59 0.34 -0.55 8.50 8.96 3lq8A1 CYS 1091 HA -0.04 0.10 0.79 -0.75 4.58 4.67 3lq8A1 CYS 1091 HB2 -0.39 0.00 0.12 -0.04 2.97 2.65 3lq8A1 CYS 1091 HB3 -0.08 0.04 0.03 -0.04 2.97 2.91 3lq8A1 VAL 1092 H -0.20 0.70 0.42 -0.55 8.24 8.61 3lq8A1 VAL 1092 HA -0.05 0.39 1.05 -0.75 4.13 4.77 3lq8A1 VAL 1092 HB -0.01 -0.08 0.12 -0.04 2.12 2.10 3lq8A1 VAL 1092 HG13 -0.01 0.01 -0.17 -0.04 0.97 0.76 3lq8A1 VAL 1092 HG23 0.10 -0.00 -0.19 -0.04 0.95 0.81 3lq8A1 TYR 1093 H 0.08 0.67 0.38 -0.55 8.29 8.88 3lq8A1 TYR 1093 HA 0.01 0.14 1.12 -0.75 4.56 5.07 3lq8A1 TYR 1093 HB2 -0.12 -0.05 0.02 -0.04 3.06 2.88 3lq8A1 TYR 1093 HB3 -0.10 0.19 0.02 -0.04 2.98 3.05 3lq8A1 TYR 1093 HD2 -0.00 0.10 -0.24 -0.04 7.15 6.97 3lq8A1 TYR 1093 HE2 0.16 0.12 -0.12 -0.04 6.85 6.96 3lq8A1 HIS 1094 H 0.23 0.56 0.34 -0.55 8.41 9.00 3lq8A1 HIS 1094 HA 0.18 0.14 0.87 -0.75 4.63 5.06 3lq8A1 HIS 1094 HB2 0.15 -0.01 0.21 -0.04 3.26 3.57 3lq8A1 HIS 1094 HB3 0.19 0.01 0.11 -0.04 3.20 3.46 3lq8A1 HIS 1094 HD2 0.10 0.08 -0.16 -0.04 6.97 6.94 3lq8A1 HIS 1094 HE1 0.20 -0.01 -0.03 -0.04 7.75 7.88 3lq8A1 GLY 1095 H 0.29 0.57 0.42 -0.55 8.43 9.16 3lq8A1 GLY 1095 HA2 -0.11 0.17 0.81 -0.51 4.01 4.37 3lq8A1 GLY 1095 HA3 0.02 0.00 0.21 -0.51 4.01 3.73 3lq8A1 THR 1096 H -0.12 0.81 0.31 -0.55 8.28 8.74 3lq8A1 THR 1096 HA 0.11 0.25 0.84 -0.75 4.39 4.84 3lq8A1 THR 1096 HB 0.07 -0.05 0.11 -0.04 4.32 4.41 3lq8A1 THR 1096 HG23 0.04 -0.01 -0.19 -0.04 1.22 1.02 3lq8A1 LEU 1097 H 0.04 0.75 0.25 -0.55 8.37 8.87 3lq8A1 LEU 1097 HA -0.00 0.27 0.99 -0.75 4.35 4.86 3lq8A1 LEU 1097 HB2 0.01 -0.04 -0.06 -0.04 1.64 1.50 3lq8A1 LEU 1097 HB3 0.02 -0.05 0.10 -0.04 1.64 1.66 3lq8A1 LEU 1097 HG 0.00 0.03 -0.25 -0.04 1.64 1.39 3lq8A1 LEU 1097 HD13 -0.00 0.05 -0.09 -0.04 0.93 0.84 3lq8A1 LEU 1097 HD23 -0.00 -0.01 -0.13 -0.04 0.89 0.71 3lq8A1 LEU 1098 H -0.00 0.72 0.28 -0.55 8.37 8.82 3lq8A1 LEU 1098 HA 0.01 0.18 0.71 -0.75 4.35 4.49 3lq8A1 LEU 1098 HB2 -0.00 0.10 0.13 -0.04 1.64 1.83 3lq8A1 LEU 1098 HB3 0.00 0.03 -0.06 -0.04 1.64 1.57 3lq8A1 LEU 1098 HG 0.00 -0.02 -0.12 -0.04 1.64 1.46 3lq8A1 LEU 1098 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.84 3lq8A1 LEU 1098 HD23 0.00 -0.04 -0.24 -0.04 0.89 0.58 3lq8A1 ASP 1099 H 0.00 0.30 0.14 -0.55 8.40 8.30 3lq8A1 ASP 1099 HA -0.00 0.30 0.97 -0.75 4.63 5.14 3lq8A1 ASP 1099 HB2 -0.00 -0.00 0.18 -0.04 2.71 2.84 3lq8A1 ASP 1099 HB3 0.00 0.13 0.05 -0.04 2.70 2.84 3lq8A1 ASN 1100 H -0.00 0.20 0.13 -0.55 8.53 8.32 3lq8A1 ASN 1100 HA -0.00 0.15 0.36 -0.75 4.76 4.52 3lq8A1 ASN 1100 HB2 -0.00 -0.00 0.11 -0.04 2.88 2.94 3lq8A1 ASN 1100 HB3 -0.00 0.03 0.15 -0.04 2.79 2.93 3lq8A1 ASN 1100 HD21 -0.00 0.03 0.03 -0.04 7.03 7.04 3lq8A1 ASN 1100 HD22 -0.00 -0.01 0.04 -0.04 7.74 7.73 3lq8A1 ASP 1101 H -0.00 -0.04 -0.52 -0.55 8.40 7.30 3lq8A1 ASP 1101 HA -0.00 0.25 0.83 -0.75 4.63 4.96 3lq8A1 ASP 1101 HB2 -0.00 -0.06 0.01 -0.04 2.71 2.62 3lq8A1 ASP 1101 HB3 -0.00 0.03 0.15 -0.04 2.70 2.84 3lq8A1 GLY 1102 H -0.00 0.61 -0.05 -0.55 8.43 8.44 3lq8A1 GLY 1102 HA2 -0.00 0.07 0.28 -0.51 4.01 3.85 3lq8A1 GLY 1102 HA3 -0.00 0.14 0.56 -0.51 4.01 4.20 3lq8A1 LYS 1103 H 0.00 -0.05 -0.18 -0.55 8.42 7.63 3lq8A1 LYS 1103 HA 0.00 0.09 0.47 -0.75 4.32 4.13 3lq8A1 LYS 1103 HB2 0.00 -0.04 0.03 -0.04 1.87 1.82 3lq8A1 LYS 1103 HB3 0.00 -0.01 0.01 -0.04 1.79 1.76 3lq8A1 LYS 1103 HG2 0.00 0.09 -0.06 -0.04 1.46 1.45 3lq8A1 LYS 1103 HG3 0.00 0.00 0.05 -0.04 1.46 1.47 3lq8A1 LYS 1103 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 3lq8A1 LYS 1103 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.60 3lq8A1 LYS 1103 HE2 0.00 0.02 -0.00 -0.04 2.99 2.97 3lq8A1 LYS 1103 HE3 -0.00 0.00 0.00 -0.04 2.99 2.95 3lq8A1 LYS 1104 H 0.00 0.11 0.20 -0.55 8.42 8.18 3lq8A1 LYS 1104 HA 0.01 0.24 0.66 -0.75 4.32 4.48 3lq8A1 LYS 1104 HB2 -0.00 -0.05 0.10 -0.04 1.87 1.87 3lq8A1 LYS 1104 HB3 0.01 0.01 -0.03 -0.04 1.79 1.73 3lq8A1 LYS 1104 HG2 0.01 0.04 -0.08 -0.04 1.46 1.39 3lq8A1 LYS 1104 HG3 -0.00 0.04 0.09 -0.04 1.46 1.55 3lq8A1 LYS 1104 HD2 -0.02 -0.04 0.01 -0.04 1.69 1.61 3lq8A1 LYS 1104 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.59 3lq8A1 LYS 1104 HE2 0.00 0.02 -0.02 -0.04 2.99 2.94 3lq8A1 LYS 1104 HE3 -0.01 0.03 0.02 -0.04 2.99 2.99 3lq8A1 ILE 1105 H 0.03 0.69 0.31 -0.55 8.25 8.73 3lq8A1 ILE 1105 HA 0.04 0.07 0.81 -0.75 4.18 4.35 3lq8A1 ILE 1105 HB 0.02 -0.01 0.16 -0.04 1.89 2.02 3lq8A1 ILE 1105 HG12 0.01 -0.03 -0.07 -0.04 1.49 1.36 3lq8A1 ILE 1105 HG13 0.01 -0.04 -0.42 -0.04 1.21 0.72 3lq8A1 ILE 1105 HG23 0.02 0.01 -0.08 -0.04 0.93 0.85 3lq8A1 ILE 1105 HD13 0.01 0.00 -0.12 -0.04 0.88 0.72 3lq8A1 HIS 1106 H 0.11 0.13 0.12 -0.55 8.41 8.23 3lq8A1 HIS 1106 HA -0.01 0.25 0.89 -0.75 4.63 5.00 3lq8A1 HIS 1106 HB2 -0.08 -0.01 0.14 -0.04 3.26 3.26 3lq8A1 HIS 1106 HB3 -0.06 -0.06 0.16 -0.04 3.20 3.19 3lq8A1 HIS 1106 HD2 -0.03 0.37 0.36 -0.04 6.97 7.62 3lq8A1 HIS 1106 HE1 -0.92 -0.00 -0.02 -0.04 7.75 6.76 3lq8A1 CYS 1107 H 0.19 0.60 0.33 -0.55 8.50 9.08 3lq8A1 CYS 1107 HA -0.00 0.00 0.87 -0.75 4.58 4.70 3lq8A1 CYS 1107 HB2 0.01 0.23 0.05 -0.04 2.97 3.22 3lq8A1 CYS 1107 HB3 0.02 -0.03 -0.29 -0.04 2.97 2.63 3lq8A1 ALA 1108 H 0.01 0.53 0.09 -0.55 8.40 8.49 3lq8A1 ALA 1108 HA 0.03 0.31 0.96 -0.75 4.34 4.89 3lq8A1 ALA 1108 HB3 -0.00 -0.02 -0.00 -0.04 1.41 1.34 3lq8A1 VAL 1109 H 0.06 0.62 0.24 -0.55 8.24 8.60 3lq8A1 VAL 1109 HA 0.05 0.24 0.90 -0.75 4.13 4.57 3lq8A1 VAL 1109 HB 0.08 -0.03 -0.01 -0.04 2.12 2.12 3lq8A1 VAL 1109 HG13 0.03 -0.00 -0.22 -0.04 0.97 0.74 3lq8A1 VAL 1109 HG23 -0.01 -0.01 -0.39 -0.04 0.95 0.51 3lq8A1 LYS 1110 H 0.09 0.74 0.34 -0.55 8.42 9.03 3lq8A1 LYS 1110 HA 0.12 0.23 1.12 -0.75 4.32 5.04 3lq8A1 LYS 1110 HB2 0.04 -0.04 0.02 -0.04 1.87 1.84 3lq8A1 LYS 1110 HB3 0.07 -0.02 0.15 -0.04 1.79 1.95 3lq8A1 LYS 1110 HG2 0.41 0.02 -0.17 -0.04 1.46 1.69 3lq8A1 LYS 1110 HG3 0.16 0.00 0.01 -0.04 1.46 1.59 3lq8A1 LYS 1110 HD2 -0.01 0.02 -0.06 -0.04 1.69 1.60 3lq8A1 LYS 1110 HD3 -0.12 -0.01 -0.07 -0.04 1.68 1.44 3lq8A1 LYS 1110 HE2 0.26 -0.02 -0.09 -0.04 2.99 3.11 3lq8A1 LYS 1110 HE3 0.14 -0.07 -0.03 -0.04 2.99 2.99 3lq8A1 SER 1111 H 0.19 0.61 0.43 -0.55 8.46 9.15 3lq8A1 SER 1111 HA 0.11 0.30 0.95 -0.75 4.49 5.09 3lq8A1 SER 1111 HB2 0.29 0.01 -0.30 -0.04 3.95 3.90 3lq8A1 SER 1111 HB3 0.31 -0.11 -0.08 -0.04 3.93 4.01 3lq8A1 LEU 1112 H -0.45 0.27 0.19 -0.55 8.37 7.83 3lq8A1 LEU 1112 HA -0.11 0.17 1.05 -0.75 4.35 4.70 3lq8A1 LEU 1112 HB2 -0.36 0.08 0.18 -0.04 1.64 1.49 3lq8A1 LEU 1112 HB3 -0.14 -0.16 0.08 -0.04 1.64 1.38 3lq8A1 LEU 1112 HG -1.17 -0.03 0.01 -0.04 1.64 0.41 3lq8A1 LEU 1112 HD13 -0.23 0.03 -0.05 -0.04 0.93 0.64 3lq8A1 LEU 1112 HD23 0.04 0.01 0.06 -0.04 0.89 0.96 3lq8A1 ASN 1113 H 0.02 0.59 0.23 -0.55 8.53 8.83 3lq8A1 ASN 1113 HA 0.03 0.09 0.48 -0.75 4.76 4.60 3lq8A1 ASN 1113 HB2 0.01 0.06 0.05 -0.04 2.88 2.96 3lq8A1 ASN 1113 HB3 -0.03 -0.03 -0.02 -0.04 2.79 2.66 3lq8A1 ASN 1113 HD21 -0.05 0.26 -0.27 -0.04 7.03 6.94 3lq8A1 ASN 1113 HD22 -0.11 0.31 -0.12 -0.04 7.74 7.78 3lq8A1 ARG 1114 H -0.02 0.05 -0.28 -0.55 8.46 7.66 3lq8A1 ARG 1114 HA -0.01 0.20 0.32 -0.75 4.34 4.10 3lq8A1 ARG 1114 HB2 0.02 -0.03 0.08 -0.04 1.90 1.92 3lq8A1 ARG 1114 HB3 0.02 0.01 0.09 -0.04 1.80 1.87 3lq8A1 ARG 1114 HG2 0.01 0.07 -0.13 -0.04 1.67 1.59 3lq8A1 ARG 1114 HG3 0.08 0.02 0.03 -0.04 1.67 1.76 3lq8A1 ARG 1114 HD2 0.12 -0.06 0.04 -0.04 3.22 3.28 3lq8A1 ARG 1114 HD3 0.05 0.00 0.03 -0.04 3.22 3.27 3lq8A1 ILE 1118 HA 0.01 0.03 0.30 -0.75 4.18 3.76 3lq8A1 ILE 1118 HB 0.01 -0.05 0.07 -0.04 1.89 1.87 3lq8A1 ILE 1118 HG12 0.00 0.01 0.08 -0.04 1.49 1.54 3lq8A1 ILE 1118 HG13 0.01 -0.02 0.10 -0.04 1.21 1.25 3lq8A1 ILE 1118 HG23 0.01 0.00 0.01 -0.04 0.93 0.90 3lq8A1 ILE 1118 HD13 0.00 0.01 0.05 -0.04 0.88 0.90 3lq8A1 GLY 1119 H 0.01 0.23 0.17 -0.55 8.43 8.29 3lq8A1 GLY 1119 HA2 0.00 0.08 0.50 -0.51 4.01 4.09 3lq8A1 GLY 1119 HA3 0.00 0.08 0.37 -0.51 4.01 3.95 3lq8A1 GLU 1120 H 0.01 0.20 0.02 -0.55 8.60 8.28 3lq8A1 GLU 1120 HA -0.01 0.05 0.52 -0.75 4.29 4.10 3lq8A1 GLU 1120 HB2 0.03 0.07 -0.00 -0.04 2.09 2.14 3lq8A1 GLU 1120 HB3 0.03 0.04 0.03 -0.04 1.99 2.04 3lq8A1 GLU 1120 HG2 0.00 -0.06 0.07 -0.04 2.34 2.32 3lq8A1 GLU 1120 HG3 0.08 0.07 0.05 -0.04 2.34 2.50 3lq8A1 VAL 1121 H 0.02 0.15 -0.60 -0.55 8.24 7.26 3lq8A1 VAL 1121 HA 0.04 0.09 0.52 -0.75 4.13 4.02 3lq8A1 VAL 1121 HB 0.02 0.15 0.05 -0.04 2.12 2.30 3lq8A1 VAL 1121 HG13 0.02 -0.00 -0.08 -0.04 0.97 0.86 3lq8A1 VAL 1121 HG23 -0.02 0.00 -0.10 -0.04 0.95 0.79 3lq8A1 SER 1122 H 0.03 0.51 -0.05 -0.55 8.46 8.40 3lq8A1 SER 1122 HA 0.04 0.03 0.47 -0.75 4.49 4.28 3lq8A1 SER 1122 HB2 0.01 0.09 0.16 -0.04 3.95 4.18 3lq8A1 SER 1122 HB3 0.01 0.08 0.19 -0.04 3.93 4.18 3lq8A1 GLN 1123 H 0.04 0.37 -0.23 -0.55 8.47 8.10 3lq8A1 GLN 1123 HA 0.00 0.05 0.49 -0.75 4.36 4.15 3lq8A1 GLN 1123 HB2 -0.01 0.07 0.10 -0.04 2.15 2.27 3lq8A1 GLN 1123 HB3 0.02 0.03 0.16 -0.04 2.02 2.18 3lq8A1 GLN 1123 HG2 -0.06 0.01 -0.01 -0.04 2.40 2.30 3lq8A1 GLN 1123 HG3 -0.02 -0.03 -0.15 -0.04 2.39 2.15 3lq8A1 GLN 1123 HE21 -0.03 0.01 -0.00 -0.04 6.97 6.91 3lq8A1 GLN 1123 HE22 -0.04 0.01 -0.00 -0.04 7.69 7.62 3lq8A1 PHE 1124 H 0.17 0.47 -0.05 -0.55 8.34 8.37 3lq8A1 PHE 1124 HA -0.02 -0.05 0.42 -0.75 4.62 4.22 3lq8A1 PHE 1124 HB2 0.00 0.12 0.19 -0.04 3.15 3.42 3lq8A1 PHE 1124 HB3 -0.00 0.12 0.16 -0.04 3.06 3.30 3lq8A1 PHE 1124 HD2 0.01 -0.02 -0.13 -0.04 7.28 7.10 3lq8A1 PHE 1124 HE2 0.03 -0.01 -0.34 -0.04 7.38 7.02 3lq8A1 PHE 1124 HZ 0.04 0.25 -0.23 -0.04 7.32 7.34 3lq8A1 LEU 1125 H 0.18 0.55 -0.25 -0.55 8.37 8.31 3lq8A1 LEU 1125 HA -0.06 0.02 0.40 -0.75 4.35 3.96 3lq8A1 LEU 1125 HB2 0.06 0.09 0.07 -0.04 1.64 1.83 3lq8A1 LEU 1125 HB3 0.02 -0.04 -0.06 -0.04 1.64 1.52 3lq8A1 LEU 1125 HG 0.27 0.02 -0.02 -0.04 1.64 1.87 3lq8A1 LEU 1125 HD13 0.06 0.00 -0.09 -0.04 0.93 0.86 3lq8A1 LEU 1125 HD23 0.07 -0.01 -0.07 -0.04 0.89 0.84 3lq8A1 THR 1126 H -0.01 0.38 -0.31 -0.55 8.28 7.80 3lq8A1 THR 1126 HA -0.05 -0.02 0.51 -0.75 4.39 4.07 3lq8A1 THR 1126 HB -0.03 0.12 0.23 -0.04 4.32 4.60 3lq8A1 THR 1126 HG23 -0.02 -0.03 -0.03 -0.04 1.22 1.10 3lq8A1 GLU 1127 H -0.09 0.58 -0.08 -0.55 8.60 8.46 3lq8A1 GLU 1127 HA -0.08 -0.01 0.34 -0.75 4.29 3.78 3lq8A1 GLU 1127 HB2 -0.23 0.19 0.13 -0.04 2.09 2.14 3lq8A1 GLU 1127 HB3 -0.14 -0.02 -0.05 -0.04 1.99 1.74 3lq8A1 GLU 1127 HG2 -0.06 -0.03 0.01 -0.04 2.34 2.22 3lq8A1 GLU 1127 HG3 -0.07 0.17 -0.02 -0.04 2.34 2.38 3lq8A1 GLY 1128 H -0.26 0.36 -0.17 -0.55 8.43 7.82 3lq8A1 GLY 1128 HA2 -0.19 0.03 0.46 -0.51 4.01 3.80 3lq8A1 GLY 1128 HA3 -0.20 0.04 0.21 -0.51 4.01 3.55 3lq8A1 ILE 1129 H -0.12 0.47 -0.16 -0.55 8.25 7.88 3lq8A1 ILE 1129 HA -0.11 0.03 0.42 -0.75 4.18 3.76 3lq8A1 ILE 1129 HB -0.07 0.10 0.20 -0.04 1.89 2.07 3lq8A1 ILE 1129 HG12 -0.06 0.11 0.02 -0.04 1.49 1.52 3lq8A1 ILE 1129 HG13 -0.05 -0.07 0.01 -0.04 1.21 1.06 3lq8A1 ILE 1129 HG23 -0.06 -0.02 -0.13 -0.04 0.93 0.68 3lq8A1 ILE 1129 HD13 -0.05 -0.01 -0.23 -0.04 0.88 0.54 3lq8A1 ILE 1130 H -0.13 0.63 -0.09 -0.55 8.25 8.11 3lq8A1 ILE 1130 HA -0.19 -0.02 0.44 -0.75 4.18 3.65 3lq8A1 ILE 1130 HB -0.14 0.21 0.11 -0.04 1.89 2.03 3lq8A1 ILE 1130 HG12 0.02 -0.07 0.01 -0.04 1.49 1.41 3lq8A1 ILE 1130 HG13 -0.06 0.09 0.06 -0.04 1.21 1.26 3lq8A1 ILE 1130 HG23 -0.04 -0.02 -0.10 -0.04 0.93 0.72 3lq8A1 ILE 1130 HD13 0.01 -0.04 -0.15 -0.04 0.88 0.66 3lq8A1 MET 1131 H -0.32 0.33 -0.39 -0.55 8.47 7.54 3lq8A1 MET 1131 HA -1.26 -0.02 0.22 -0.75 4.52 2.70 3lq8A1 MET 1131 HB2 -0.23 0.23 -0.04 -0.04 2.15 2.07 3lq8A1 MET 1131 HB3 -0.19 -0.02 -0.04 -0.04 2.03 1.74 3lq8A1 MET 1131 HG2 -0.13 -0.09 -0.02 -0.04 2.63 2.35 3lq8A1 MET 1131 HG3 -0.19 0.23 0.12 -0.04 2.56 2.67 3lq8A1 MET 1131 HE3 -0.05 -0.01 -0.36 -0.04 2.10 1.63 3lq8A1 LYS 1132 H -0.31 0.42 -0.57 -0.55 8.42 7.40 3lq8A1 LYS 1132 HA -0.15 0.01 0.17 -0.75 4.32 3.60 3lq8A1 LYS 1132 HB2 -0.10 -0.04 0.06 -0.04 1.87 1.74 3lq8A1 LYS 1132 HB3 -0.14 0.24 0.15 -0.04 1.79 2.00 3lq8A1 LYS 1132 HG2 -0.07 0.00 -0.39 -0.04 1.46 0.96 3lq8A1 LYS 1132 HG3 -0.05 0.00 -0.06 -0.04 1.46 1.31 3lq8A1 LYS 1132 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.56 3lq8A1 LYS 1132 HD3 -0.04 -0.01 -0.04 -0.04 1.68 1.56 3lq8A1 LYS 1132 HE2 -0.03 -0.02 -0.08 -0.04 2.99 2.83 3lq8A1 LYS 1132 HE3 0.01 0.04 -0.09 -0.04 2.99 2.91 3lq8A1 ASP 1133 H -0.28 0.16 -0.21 -0.55 8.40 7.52 3lq8A1 ASP 1133 HA -0.03 0.22 0.81 -0.75 4.63 4.87 3lq8A1 ASP 1133 HB2 -0.05 0.01 0.01 -0.04 2.71 2.64 3lq8A1 ASP 1133 HB3 0.01 -0.05 0.11 -0.04 2.70 2.73 3lq8A1 PHE 1134 H -0.30 0.36 -0.23 -0.55 8.34 7.62 3lq8A1 PHE 1134 HA 0.20 -0.04 0.51 -0.75 4.62 4.53 3lq8A1 PHE 1134 HB2 -0.06 0.18 0.13 -0.04 3.15 3.37 3lq8A1 PHE 1134 HB3 0.04 -0.11 -0.05 -0.04 3.06 2.90 3lq8A1 PHE 1134 HD2 -0.10 0.06 -0.05 -0.04 7.28 7.15 3lq8A1 PHE 1134 HE2 -0.44 -0.04 -0.10 -0.04 7.38 6.77 3lq8A1 PHE 1134 HZ -1.83 -0.06 -0.14 -0.04 7.32 5.26 3lq8A1 SER 1135 H 0.28 0.19 0.11 -0.55 8.46 8.49 3lq8A1 SER 1135 HA -0.02 0.18 0.42 -0.75 4.49 4.31 3lq8A1 SER 1135 HB2 -0.03 -0.06 0.06 -0.04 3.95 3.88 3lq8A1 SER 1135 HB3 0.02 0.13 -0.03 -0.04 3.93 4.01 3lq8A1 HIS 1136 H -0.15 0.44 -0.02 -0.55 8.41 8.13 3lq8A1 HIS 1136 HA -0.35 0.16 0.49 -0.75 4.63 4.17 3lq8A1 HIS 1136 HB2 -1.87 0.11 -0.12 -0.04 3.26 1.34 3lq8A1 HIS 1136 HB3 -0.65 -0.04 -0.01 -0.04 3.20 2.46 3lq8A1 HIS 1136 HD2 -0.21 0.04 0.07 -0.04 6.97 6.83 3lq8A1 HIS 1136 HE1 -0.09 -0.01 -0.19 -0.04 7.75 7.41 3lq8A1 PRO 1137 HA -0.14 0.16 0.50 -0.51 4.44 4.44 3lq8A1 PRO 1137 HB2 -0.14 0.03 0.03 -0.04 2.28 2.16 3lq8A1 PRO 1137 HB3 -0.16 0.03 0.09 -0.04 2.02 1.94 3lq8A1 PRO 1137 HG2 -0.43 0.02 0.05 -0.04 2.03 1.62 3lq8A1 PRO 1137 HG3 -0.29 0.05 0.06 -0.04 2.03 1.80 3lq8A1 PRO 1137 HD2 -1.59 0.09 0.20 -0.04 3.68 2.34 3lq8A1 PRO 1137 HD3 -0.45 0.16 0.10 -0.04 3.65 3.41 3lq8A1 ASN 1138 H 0.31 0.01 -0.39 -0.55 8.53 7.92 3lq8A1 ASN 1138 HA 0.00 0.55 0.95 -0.75 4.76 5.51 3lq8A1 ASN 1138 HB2 0.15 -0.11 0.04 -0.04 2.88 2.92 3lq8A1 ASN 1138 HB3 0.03 0.02 0.16 -0.04 2.79 2.95 3lq8A1 ASN 1138 HD21 0.01 -0.08 -0.03 -0.04 7.03 6.89 3lq8A1 ASN 1138 HD22 0.01 0.39 0.07 -0.04 7.74 8.16 3lq8A1 VAL 1139 H -0.00 0.50 -0.25 -0.55 8.24 7.94 3lq8A1 VAL 1139 HA -0.04 0.08 0.93 -0.75 4.13 4.34 3lq8A1 VAL 1139 HB -0.08 -0.03 -0.03 -0.04 2.12 1.94 3lq8A1 VAL 1139 HG13 -0.14 0.08 -0.09 -0.04 0.97 0.78 3lq8A1 VAL 1139 HG23 -0.13 -0.06 -0.14 -0.04 0.95 0.58 3lq8A1 LEU 1140 H -0.02 0.74 0.10 -0.55 8.37 8.65 3lq8A1 LEU 1140 HA -0.05 -0.03 0.34 -0.75 4.35 3.86 3lq8A1 LEU 1140 HB2 -0.07 -0.04 -0.10 -0.04 1.64 1.40 3lq8A1 LEU 1140 HB3 -0.04 -0.03 0.06 -0.04 1.64 1.60 3lq8A1 LEU 1140 HG -0.08 0.22 -0.09 -0.04 1.64 1.65 3lq8A1 LEU 1140 HD13 -0.10 -0.02 -0.04 -0.04 0.93 0.73 3lq8A1 LEU 1140 HD23 -0.15 -0.03 -0.10 -0.04 0.89 0.56 3lq8A1 SER 1141 H -0.04 0.03 0.18 -0.55 8.46 8.09 3lq8A1 SER 1141 HA 0.00 0.30 0.89 -0.75 4.49 4.93 3lq8A1 SER 1141 HB2 -0.02 0.11 0.10 -0.04 3.95 4.10 3lq8A1 SER 1141 HB3 -0.02 0.03 0.03 -0.04 3.93 3.93 3lq8A1 LEU 1142 H -0.06 0.31 0.11 -0.55 8.37 8.19 3lq8A1 LEU 1142 HA -0.07 0.13 0.87 -0.75 4.35 4.53 3lq8A1 LEU 1142 HB2 -0.11 -0.01 -0.06 -0.04 1.64 1.42 3lq8A1 LEU 1142 HB3 -0.09 0.06 0.03 -0.04 1.64 1.61 3lq8A1 LEU 1142 HG -0.06 -0.02 -0.22 -0.04 1.64 1.30 3lq8A1 LEU 1142 HD13 -0.09 0.04 0.02 -0.04 0.93 0.86 3lq8A1 LEU 1142 HD23 -0.09 0.05 -0.16 -0.04 0.89 0.65 3lq8A1 LEU 1143 H -0.04 0.50 0.33 -0.55 8.37 8.61 3lq8A1 LEU 1143 HA -0.03 0.09 0.76 -0.75 4.35 4.42 3lq8A1 LEU 1143 HB2 -0.02 -0.01 -0.14 -0.04 1.64 1.43 3lq8A1 LEU 1143 HB3 -0.01 -0.04 -0.04 -0.04 1.64 1.50 3lq8A1 LEU 1143 HG -0.03 -0.00 -0.17 -0.04 1.64 1.40 3lq8A1 LEU 1143 HD13 -0.01 -0.02 -0.25 -0.04 0.93 0.61 3lq8A1 LEU 1143 HD23 -0.02 0.01 -0.09 -0.04 0.89 0.75 3lq8A1 GLY 1144 H -0.03 0.34 0.23 -0.55 8.43 8.42 3lq8A1 GLY 1144 HA2 -0.03 0.06 0.26 -0.51 4.01 3.79 3lq8A1 GLY 1144 HA3 -0.02 0.18 0.54 -0.51 4.01 4.20 3lq8A1 ILE 1145 H -0.01 0.77 0.26 -0.55 8.25 8.71 3lq8A1 ILE 1145 HA 0.00 0.26 1.16 -0.75 4.18 4.85 3lq8A1 ILE 1145 HB -0.01 0.07 0.00 -0.04 1.89 1.90 3lq8A1 ILE 1145 HG12 -0.05 -0.01 -0.06 -0.04 1.49 1.33 3lq8A1 ILE 1145 HG13 -0.05 -0.04 -0.46 -0.04 1.21 0.62 3lq8A1 ILE 1145 HG23 0.03 -0.02 -0.21 -0.04 0.93 0.69 3lq8A1 ILE 1145 HD13 -0.06 -0.02 -0.14 -0.04 0.88 0.62 3lq8A1 CYS 1146 H 0.04 0.88 0.36 -0.55 8.50 9.24 3lq8A1 CYS 1146 HA 0.01 0.14 1.17 -0.75 4.58 5.15 3lq8A1 CYS 1146 HB2 0.01 -0.02 -0.11 -0.04 2.97 2.81 3lq8A1 CYS 1146 HB3 0.03 -0.01 0.13 -0.04 2.97 3.07 3lq8A1 LEU 1147 H 0.01 0.18 0.10 -0.55 8.37 8.12 3lq8A1 LEU 1147 HA 0.03 0.22 0.74 -0.75 4.35 4.58 3lq8A1 LEU 1147 HB2 0.01 0.00 0.09 -0.04 1.64 1.70 3lq8A1 LEU 1147 HB3 0.01 0.03 0.06 -0.04 1.64 1.70 3lq8A1 LEU 1147 HG 0.02 -0.05 -0.23 -0.04 1.64 1.35 3lq8A1 LEU 1147 HD13 -0.00 0.00 -0.08 -0.04 0.93 0.81 3lq8A1 LEU 1147 HD23 0.03 0.00 -0.07 -0.04 0.89 0.82 3lq8A1 SER 1152 HA -0.08 -0.07 0.30 -0.75 4.49 3.89 3lq8A1 SER 1152 HB2 -0.09 0.01 0.12 -0.04 3.95 3.94 3lq8A1 SER 1152 HB3 -0.02 -0.01 0.08 -0.04 3.93 3.94 3lq8A1 PRO 1153 HA 0.06 0.28 0.87 -0.51 4.44 5.14 3lq8A1 PRO 1153 HB2 0.22 -0.02 -0.10 -0.04 2.28 2.35 3lq8A1 PRO 1153 HB3 0.08 -0.01 0.07 -0.04 2.02 2.12 3lq8A1 PRO 1153 HG2 0.06 -0.04 0.05 -0.04 2.03 2.05 3lq8A1 PRO 1153 HG3 0.07 -0.00 0.04 -0.04 2.03 2.09 3lq8A1 PRO 1153 HD2 -0.15 0.01 0.25 -0.04 3.68 3.75 3lq8A1 PRO 1153 HD3 -0.03 0.15 0.10 -0.04 3.65 3.83 3lq8A1 LEU 1154 H 0.11 0.52 0.27 -0.55 8.37 8.72 3lq8A1 LEU 1154 HA 0.23 0.37 1.03 -0.75 4.35 5.23 3lq8A1 LEU 1154 HB2 0.06 -0.11 0.11 -0.04 1.64 1.67 3lq8A1 LEU 1154 HB3 0.09 -0.04 -0.06 -0.04 1.64 1.59 3lq8A1 LEU 1154 HG 0.08 0.15 -0.19 -0.04 1.64 1.63 3lq8A1 LEU 1154 HD13 0.04 -0.03 -0.11 -0.04 0.93 0.78 3lq8A1 LEU 1154 HD23 0.13 0.03 -0.27 -0.04 0.89 0.74 3lq8A1 VAL 1155 H 0.23 0.51 0.26 -0.55 8.24 8.69 3lq8A1 VAL 1155 HA -0.01 0.17 0.96 -0.75 4.13 4.49 3lq8A1 VAL 1155 HB -0.12 -0.05 0.13 -0.04 2.12 2.04 3lq8A1 VAL 1155 HG13 -0.14 0.01 -0.16 -0.04 0.97 0.64 3lq8A1 VAL 1155 HG23 -0.35 0.00 -0.08 -0.04 0.95 0.48 3lq8A1 VAL 1156 H -0.02 0.75 0.36 -0.55 8.24 8.77 3lq8A1 VAL 1156 HA -0.00 0.27 0.94 -0.75 4.13 4.58 3lq8A1 VAL 1156 HB -0.01 -0.05 0.00 -0.04 2.12 2.02 3lq8A1 VAL 1156 HG13 -0.00 -0.00 -0.19 -0.04 0.97 0.73 3lq8A1 VAL 1156 HG23 0.01 0.02 -0.30 -0.04 0.95 0.64 3lq8A1 LEU 1157 H -0.02 0.70 0.38 -0.55 8.37 8.88 3lq8A1 LEU 1157 HA -0.05 0.19 0.99 -0.75 4.35 4.72 3lq8A1 LEU 1157 HB2 -0.06 -0.07 0.04 -0.04 1.64 1.50 3lq8A1 LEU 1157 HB3 -0.09 0.13 -0.02 -0.04 1.64 1.63 3lq8A1 LEU 1157 HG -0.13 -0.03 -0.10 -0.04 1.64 1.33 3lq8A1 LEU 1157 HD13 -0.09 0.07 -0.16 -0.04 0.93 0.70 3lq8A1 LEU 1157 HD23 -0.08 -0.02 -0.23 -0.04 0.89 0.52 3lq8A1 PRO 1158 HA -0.01 0.08 0.65 -0.51 4.44 4.65 3lq8A1 PRO 1158 HB2 -0.05 0.03 -0.04 -0.04 2.28 2.18 3lq8A1 PRO 1158 HB3 -0.03 0.02 0.11 -0.04 2.02 2.08 3lq8A1 PRO 1158 HG2 -0.06 -0.03 0.06 -0.04 2.03 1.97 3lq8A1 PRO 1158 HG3 -0.04 0.06 0.02 -0.04 2.03 2.02 3lq8A1 PRO 1158 HD2 -0.06 0.21 0.26 -0.04 3.68 4.05 3lq8A1 PRO 1158 HD3 -0.04 0.12 0.08 -0.04 3.65 3.77 3lq8A1 TYR 1159 H 0.04 0.31 0.26 -0.55 8.29 8.35 3lq8A1 TYR 1159 HA -0.19 0.06 0.46 -0.75 4.56 4.14 3lq8A1 TYR 1159 HB2 -0.46 0.03 -0.34 -0.04 3.06 2.25 3lq8A1 TYR 1159 HB3 -0.24 -0.01 0.00 -0.04 2.98 2.69 3lq8A1 TYR 1159 HD2 -0.22 -0.02 -0.20 -0.04 7.15 6.67 3lq8A1 TYR 1159 HE2 -0.07 -0.00 -0.08 -0.04 6.85 6.66 3lq8A1 MET 1160 H -0.77 0.22 0.03 -0.55 8.47 7.41 3lq8A1 MET 1160 HA -0.28 0.04 0.72 -0.75 4.52 4.25 3lq8A1 MET 1160 HB2 -0.29 -0.02 0.12 -0.04 2.15 1.92 3lq8A1 MET 1160 HB3 -0.22 0.03 -0.10 -0.04 2.03 1.70 3lq8A1 MET 1160 HG2 -0.19 0.20 -0.25 -0.04 2.63 2.35 3lq8A1 MET 1160 HG3 -0.17 -0.01 -0.14 -0.04 2.56 2.20 3lq8A1 MET 1160 HE3 -0.10 0.07 -0.26 -0.04 2.10 1.77 3lq8A1 LYS 1161 H -0.31 0.05 0.12 -0.55 8.42 7.73 3lq8A1 LYS 1161 HA -0.27 0.05 0.18 -0.75 4.32 3.52 3lq8A1 LYS 1161 HB2 -0.13 -0.03 0.10 -0.04 1.87 1.77 3lq8A1 LYS 1161 HB3 -0.44 -0.06 -0.03 -0.04 1.79 1.22 3lq8A1 LYS 1161 HG2 -0.62 0.07 -0.22 -0.04 1.46 0.65 3lq8A1 LYS 1161 HG3 -0.09 -0.00 0.01 -0.04 1.46 1.33 3lq8A1 LYS 1161 HD2 -0.14 -0.04 0.03 -0.04 1.69 1.49 3lq8A1 LYS 1161 HD3 -0.47 0.01 -0.02 -0.04 1.68 1.17 3lq8A1 LYS 1161 HE2 -0.11 0.03 -0.05 -0.04 2.99 2.83 3lq8A1 LYS 1161 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.87 3lq8A1 HIS 1162 H -0.26 0.33 -0.15 -0.55 8.41 7.78 3lq8A1 HIS 1162 HA 0.01 0.16 0.58 -0.75 4.63 4.63 3lq8A1 HIS 1162 HB2 -0.31 0.04 -0.11 -0.04 3.26 2.84 3lq8A1 HIS 1162 HB3 0.00 -0.01 0.03 -0.04 3.20 3.19 3lq8A1 HIS 1162 HD2 -0.69 0.22 -0.20 -0.04 6.97 6.25 3lq8A1 HIS 1162 HE1 0.14 -0.00 -0.07 -0.04 7.75 7.77 3lq8A1 GLY 1163 H -0.17 0.42 -0.32 -0.55 8.43 7.81 3lq8A1 GLY 1163 HA2 -0.06 0.02 0.28 -0.51 4.01 3.75 3lq8A1 GLY 1163 HA3 0.03 0.04 0.39 -0.51 4.01 3.96 3lq8A1 ASP 1164 H 0.09 0.08 0.17 -0.55 8.40 8.19 3lq8A1 ASP 1164 HA 0.05 0.27 0.88 -0.75 4.63 5.08 3lq8A1 ASP 1164 HB2 0.13 0.10 0.10 -0.04 2.71 2.99 3lq8A1 ASP 1164 HB3 0.24 0.03 0.06 -0.04 2.70 2.98 3lq8A1 LEU 1165 H 0.02 0.85 0.30 -0.55 8.37 8.99 3lq8A1 LEU 1165 HA -0.02 0.06 0.19 -0.75 4.35 3.83 3lq8A1 LEU 1165 HB2 -0.09 0.04 -0.06 -0.04 1.64 1.48 3lq8A1 LEU 1165 HB3 0.01 0.07 0.14 -0.04 1.64 1.82 3lq8A1 LEU 1165 HG 0.02 -0.01 -0.13 -0.04 1.64 1.47 3lq8A1 LEU 1165 HD13 -0.58 0.00 -0.09 -0.04 0.93 0.22 3lq8A1 LEU 1165 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.74 3lq8A1 ARG 1166 H 0.06 0.19 -0.33 -0.55 8.46 7.83 3lq8A1 ARG 1166 HA 0.09 0.11 0.35 -0.75 4.34 4.14 3lq8A1 ARG 1166 HB2 0.06 -0.20 -0.20 -0.04 1.90 1.52 3lq8A1 ARG 1166 HB3 0.05 -0.01 -0.08 -0.04 1.80 1.72 3lq8A1 ARG 1166 HG2 0.08 0.09 -0.17 -0.04 1.67 1.63 3lq8A1 ARG 1166 HG3 0.10 -0.00 -0.03 -0.04 1.67 1.69 3lq8A1 ARG 1166 HD2 0.02 -0.14 -0.05 -0.04 3.22 3.01 3lq8A1 ARG 1166 HD3 0.05 -0.01 -0.08 -0.04 3.22 3.13 3lq8A1 ASN 1167 H 0.08 0.06 -0.21 -0.55 8.53 7.91 3lq8A1 ASN 1167 HA 0.06 0.09 0.47 -0.75 4.76 4.64 3lq8A1 ASN 1167 HB2 0.08 -0.01 0.13 -0.04 2.88 3.04 3lq8A1 ASN 1167 HB3 0.07 0.04 0.03 -0.04 2.79 2.89 3lq8A1 ASN 1167 HD21 0.01 0.01 0.00 -0.04 7.03 7.02 3lq8A1 ASN 1167 HD22 0.02 -0.04 0.04 -0.04 7.74 7.72 3lq8A1 PHE 1168 H 0.21 0.56 -0.16 -0.55 8.34 8.40 3lq8A1 PHE 1168 HA 0.04 0.02 0.30 -0.75 4.62 4.23 3lq8A1 PHE 1168 HB2 -0.00 0.15 -0.05 -0.04 3.15 3.20 3lq8A1 PHE 1168 HB3 -0.05 0.01 -0.01 -0.04 3.06 2.97 3lq8A1 PHE 1168 HD2 0.03 0.04 -0.14 -0.04 7.28 7.18 3lq8A1 PHE 1168 HE2 -0.04 -0.04 -0.09 -0.04 7.38 7.17 3lq8A1 PHE 1168 HZ -0.67 -0.04 -0.08 -0.04 7.32 6.48 3lq8A1 ILE 1169 H 0.17 0.43 -0.27 -0.55 8.25 8.03 3lq8A1 ILE 1169 HA 0.04 0.05 0.42 -0.75 4.18 3.93 3lq8A1 ILE 1169 HB 0.13 -0.02 0.06 -0.04 1.89 2.02 3lq8A1 ILE 1169 HG12 0.11 0.16 0.04 -0.04 1.49 1.77 3lq8A1 ILE 1169 HG13 0.07 0.14 -0.58 -0.04 1.21 0.80 3lq8A1 ILE 1169 HG23 0.36 -0.01 -0.02 -0.04 0.93 1.23 3lq8A1 ILE 1169 HD13 0.11 -0.05 -0.17 -0.04 0.88 0.73 3lq8A1 ARG 1170 H 0.03 0.26 -0.34 -0.55 8.46 7.86 3lq8A1 ARG 1170 HA 0.01 0.22 0.71 -0.75 4.34 4.53 3lq8A1 ARG 1170 HB2 0.04 0.02 0.12 -0.04 1.90 2.03 3lq8A1 ARG 1170 HB3 0.03 -0.14 0.08 -0.04 1.80 1.73 3lq8A1 ARG 1170 HG2 0.04 0.12 0.09 -0.04 1.67 1.87 3lq8A1 ARG 1170 HG3 0.05 0.01 -0.03 -0.04 1.67 1.67 3lq8A1 ARG 1170 HD2 0.08 0.04 0.00 -0.04 3.22 3.31 3lq8A1 ARG 1170 HD3 0.06 -0.11 -0.11 -0.04 3.22 3.02 3lq8A1 ASN 1171 H -0.08 0.32 -0.34 -0.55 8.53 7.88 3lq8A1 ASN 1171 HA -0.02 -0.10 0.43 -0.75 4.76 4.32 3lq8A1 ASN 1171 HB2 -0.07 0.12 0.13 -0.04 2.88 3.02 3lq8A1 ASN 1171 HB3 -0.21 0.12 0.20 -0.04 2.79 2.86 3lq8A1 ASN 1171 HD21 0.04 -0.05 -0.02 -0.04 7.03 6.96 3lq8A1 ASN 1171 HD22 0.02 0.07 -0.01 -0.04 7.74 7.78 3lq8A1 GLU 1172 H -0.01 0.12 0.28 -0.55 8.60 8.45 3lq8A1 GLU 1172 HA -0.02 0.19 0.46 -0.75 4.29 4.16 3lq8A1 GLU 1172 HB2 0.00 -0.07 0.12 -0.04 2.09 2.10 3lq8A1 GLU 1172 HB3 -0.00 -0.04 0.09 -0.04 1.99 2.00 3lq8A1 GLU 1172 HG2 -0.00 0.02 0.10 -0.04 2.34 2.41 3lq8A1 GLU 1172 HG3 -0.00 0.18 0.17 -0.04 2.34 2.65 3lq8A1 THR 1173 H -0.00 0.05 -0.35 -0.55 8.28 7.44 3lq8A1 THR 1173 HA 0.01 0.13 0.52 -0.75 4.39 4.29 3lq8A1 THR 1173 HB 0.03 -0.02 0.09 -0.04 4.32 4.38 3lq8A1 THR 1173 HG23 0.02 -0.01 -0.04 -0.04 1.22 1.15 3lq8A1 HIS 1174 H 0.01 0.43 -0.23 -0.55 8.41 8.07 3lq8A1 HIS 1174 HA -0.05 0.06 0.76 -0.75 4.63 4.64 3lq8A1 HIS 1174 HB2 -0.09 -0.05 -0.08 -0.04 3.26 3.01 3lq8A1 HIS 1174 HB3 -0.28 0.15 0.04 -0.04 3.20 3.07 3lq8A1 HIS 1174 HD2 -0.31 0.11 -0.17 -0.04 6.97 6.55 3lq8A1 HIS 1174 HE1 -0.10 -0.03 -0.07 -0.04 7.75 7.50 3lq8A1 ASN 1175 H -0.55 0.10 0.01 -0.55 8.53 7.54 3lq8A1 ASN 1175 HA -0.20 0.33 0.81 -0.75 4.76 4.95 3lq8A1 ASN 1175 HB2 -0.15 0.02 -0.07 -0.04 2.88 2.63 3lq8A1 ASN 1175 HB3 -0.21 -0.10 0.13 -0.04 2.79 2.58 3lq8A1 ASN 1175 HD21 -0.11 -0.11 -0.08 -0.04 7.03 6.70 3lq8A1 ASN 1175 HD22 -0.14 0.31 -0.28 -0.04 7.74 7.59 3lq8A1 PRO 1176 HA -0.08 -0.02 0.63 -0.51 4.44 4.45 3lq8A1 PRO 1176 HB2 0.07 0.01 -0.05 -0.04 2.28 2.26 3lq8A1 PRO 1176 HB3 0.36 -0.01 0.02 -0.04 2.02 2.35 3lq8A1 PRO 1176 HG2 0.10 0.07 0.05 -0.04 2.03 2.20 3lq8A1 PRO 1176 HG3 0.24 0.07 -0.01 -0.04 2.03 2.28 3lq8A1 PRO 1176 HD2 -0.07 0.15 0.14 -0.04 3.68 3.86 3lq8A1 PRO 1176 HD3 -0.04 0.23 -0.19 -0.04 3.65 3.61 3lq8A1 THR 1177 H -0.12 0.04 0.19 -0.55 8.28 7.85 3lq8A1 THR 1177 HA -0.11 0.23 0.62 -0.75 4.39 4.37 3lq8A1 THR 1177 HB -0.09 -0.07 0.18 -0.04 4.32 4.31 3lq8A1 THR 1177 HG23 -0.10 0.06 0.08 -0.04 1.22 1.22 3lq8A1 VAL 1178 H -0.10 0.20 0.16 -0.55 8.24 7.95 3lq8A1 VAL 1178 HA -0.12 0.16 0.49 -0.75 4.13 3.91 3lq8A1 VAL 1178 HB -0.03 -0.06 0.14 -0.04 2.12 2.12 3lq8A1 VAL 1178 HG13 -0.15 0.03 -0.01 -0.04 0.97 0.80 3lq8A1 VAL 1178 HG23 -0.03 0.03 0.11 -0.04 0.95 1.01 3lq8A1 LYS 1179 H -0.21 0.07 -0.14 -0.55 8.42 7.59 3lq8A1 LYS 1179 HA -0.53 0.12 0.51 -0.75 4.32 3.67 3lq8A1 LYS 1179 HB2 -0.17 -0.02 0.07 -0.04 1.87 1.71 3lq8A1 LYS 1179 HB3 -0.14 -0.06 0.05 -0.04 1.79 1.60 3lq8A1 LYS 1179 HG2 -0.20 -0.03 -0.19 -0.04 1.46 0.99 3lq8A1 LYS 1179 HG3 -0.61 0.09 0.07 -0.04 1.46 0.96 3lq8A1 LYS 1179 HD2 -0.10 -0.08 -0.13 -0.04 1.69 1.35 3lq8A1 LYS 1179 HD3 -0.13 -0.05 -0.06 -0.04 1.68 1.40 3lq8A1 LYS 1179 HE2 -0.18 0.06 -0.01 -0.04 2.99 2.82 3lq8A1 LYS 1179 HE3 -0.47 -0.11 -0.03 -0.04 2.99 2.33 3lq8A1 ASP 1180 H -0.17 0.04 -0.20 -0.55 8.40 7.52 3lq8A1 ASP 1180 HA -0.21 0.08 0.44 -0.75 4.63 4.19 3lq8A1 ASP 1180 HB2 -0.20 0.13 0.12 -0.04 2.71 2.72 3lq8A1 ASP 1180 HB3 -0.51 0.06 -0.03 -0.04 2.70 2.17 3lq8A1 LEU 1181 H -0.20 0.51 -0.25 -0.55 8.37 7.88 3lq8A1 LEU 1181 HA -0.08 0.04 0.42 -0.75 4.35 3.97 3lq8A1 LEU 1181 HB2 -0.08 0.04 0.07 -0.04 1.64 1.62 3lq8A1 LEU 1181 HB3 0.01 -0.02 -0.17 -0.04 1.64 1.42 3lq8A1 LEU 1181 HG -0.02 -0.02 -0.11 -0.04 1.64 1.44 3lq8A1 LEU 1181 HD13 -0.02 0.02 -0.12 -0.04 0.93 0.76 3lq8A1 LEU 1181 HD23 0.20 0.04 0.02 -0.04 0.89 1.11 3lq8A1 ILE 1182 H -0.14 0.59 -0.04 -0.55 8.25 8.12 3lq8A1 ILE 1182 HA -0.01 0.02 0.59 -0.75 4.18 4.03 3lq8A1 ILE 1182 HB -0.01 0.10 0.13 -0.04 1.89 2.07 3lq8A1 ILE 1182 HG12 -0.08 -0.06 0.05 -0.04 1.49 1.36 3lq8A1 ILE 1182 HG13 -0.23 0.33 0.14 -0.04 1.21 1.40 3lq8A1 ILE 1182 HG23 0.10 -0.02 -0.10 -0.04 0.93 0.87 3lq8A1 ILE 1182 HD13 -0.47 -0.02 -0.07 -0.04 0.88 0.28 3lq8A1 GLY 1183 H 0.02 0.65 -0.19 -0.55 8.43 8.37 3lq8A1 GLY 1183 HA2 -0.66 -0.03 0.46 -0.51 4.01 3.27 3lq8A1 GLY 1183 HA3 -0.20 0.13 0.34 -0.51 4.01 3.78 3lq8A1 PHE 1184 H -0.20 0.50 -0.11 -0.55 8.34 7.98 3lq8A1 PHE 1184 HA -0.01 0.01 0.38 -0.75 4.62 4.24 3lq8A1 PHE 1184 HB2 0.04 0.16 0.11 -0.04 3.15 3.42 3lq8A1 PHE 1184 HB3 0.04 -0.09 -0.04 -0.04 3.06 2.93 3lq8A1 PHE 1184 HD2 0.05 -0.03 -0.03 -0.04 7.28 7.23 3lq8A1 PHE 1184 HE2 0.17 0.05 -0.06 -0.04 7.38 7.50 3lq8A1 PHE 1184 HZ 0.01 -0.02 -0.08 -0.04 7.32 7.19 3lq8A1 GLY 1185 H 0.12 0.46 -0.31 -0.55 8.43 8.16 3lq8A1 GLY 1185 HA2 0.20 -0.02 0.46 -0.51 4.01 4.15 3lq8A1 GLY 1185 HA3 0.13 0.09 0.30 -0.51 4.01 4.01 3lq8A1 LEU 1186 H 0.02 0.56 -0.17 -0.55 8.37 8.23 3lq8A1 LEU 1186 HA 0.07 -0.01 0.41 -0.75 4.35 4.06 3lq8A1 LEU 1186 HB2 -0.14 0.06 0.02 -0.04 1.64 1.54 3lq8A1 LEU 1186 HB3 -0.24 0.15 0.14 -0.04 1.64 1.65 3lq8A1 LEU 1186 HG -0.11 -0.03 -0.22 -0.04 1.64 1.25 3lq8A1 LEU 1186 HD13 -0.01 -0.04 0.01 -0.04 0.93 0.85 3lq8A1 LEU 1186 HD23 -0.30 0.01 -0.06 -0.04 0.89 0.50 3lq8A1 GLN 1187 H 0.01 0.63 -0.04 -0.55 8.47 8.53 3lq8A1 GLN 1187 HA 0.01 -0.01 0.53 -0.75 4.36 4.14 3lq8A1 GLN 1187 HB2 0.10 0.15 0.20 -0.04 2.15 2.55 3lq8A1 GLN 1187 HB3 0.04 -0.01 0.07 -0.04 2.02 2.08 3lq8A1 GLN 1187 HG2 -0.00 -0.06 0.08 -0.04 2.40 2.37 3lq8A1 GLN 1187 HG3 0.01 0.28 0.11 -0.04 2.39 2.75 3lq8A1 GLN 1187 HE21 0.24 0.40 0.16 -0.04 6.97 7.73 3lq8A1 GLN 1187 HE22 0.19 -0.00 -0.08 -0.04 7.69 7.75 3lq8A1 VAL 1188 H 0.13 0.59 -0.21 -0.55 8.24 8.20 3lq8A1 VAL 1188 HA 0.03 0.03 0.45 -0.75 4.13 3.88 3lq8A1 VAL 1188 HB 0.36 0.18 0.14 -0.04 2.12 2.76 3lq8A1 VAL 1188 HG13 0.22 -0.03 -0.14 -0.04 0.97 0.97 3lq8A1 VAL 1188 HG23 0.11 0.04 -0.02 -0.04 0.95 1.03 3lq8A1 ALA 1189 H 0.09 0.58 -0.16 -0.55 8.40 8.36 3lq8A1 ALA 1189 HA -0.50 -0.05 0.35 -0.75 4.34 3.38 3lq8A1 ALA 1189 HB3 -0.11 0.04 0.03 -0.04 1.41 1.32 3lq8A1 LYS 1190 H -0.04 0.54 -0.30 -0.55 8.42 8.06 3lq8A1 LYS 1190 HA -0.06 -0.04 0.45 -0.75 4.32 3.92 3lq8A1 LYS 1190 HB2 0.04 0.18 0.19 -0.04 1.87 2.24 3lq8A1 LYS 1190 HB3 0.13 -0.07 0.03 -0.04 1.79 1.83 3lq8A1 LYS 1190 HG2 0.02 -0.08 0.02 -0.04 1.46 1.38 3lq8A1 LYS 1190 HG3 -0.01 0.14 0.04 -0.04 1.46 1.60 3lq8A1 LYS 1190 HD2 0.00 0.02 -0.04 -0.04 1.69 1.63 3lq8A1 LYS 1190 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.63 3lq8A1 LYS 1190 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.88 3lq8A1 LYS 1190 HE3 -0.04 0.02 -0.07 -0.04 2.99 2.86 3lq8A1 GLY 1191 H -0.09 0.59 -0.02 -0.55 8.43 8.36 3lq8A1 GLY 1191 HA2 -0.40 -0.06 0.38 -0.51 4.01 3.42 3lq8A1 GLY 1191 HA3 -0.14 0.23 0.29 -0.51 4.01 3.89 3lq8A1 MET 1192 H -0.34 0.62 -0.15 -0.55 8.47 8.05 3lq8A1 MET 1192 HA -0.40 0.02 0.39 -0.75 4.52 3.77 3lq8A1 MET 1192 HB2 -1.24 0.13 0.10 -0.04 2.15 1.10 3lq8A1 MET 1192 HB3 -2.45 -0.10 -0.02 -0.04 2.03 -0.59 3lq8A1 MET 1192 HG2 -0.33 0.18 0.00 -0.04 2.63 2.44 3lq8A1 MET 1192 HG3 -0.48 -0.02 -0.05 -0.04 2.56 1.97 3lq8A1 MET 1192 HE3 -0.12 -0.04 0.02 -0.04 2.10 1.92 3lq8A1 LYS 1193 H -0.31 0.62 -0.13 -0.55 8.42 8.05 3lq8A1 LYS 1193 HA 0.01 -0.12 0.50 -0.75 4.32 3.96 3lq8A1 LYS 1193 HB2 0.01 0.01 -0.06 -0.04 1.87 1.79 3lq8A1 LYS 1193 HB3 -0.07 0.19 0.15 -0.04 1.79 2.02 3lq8A1 LYS 1193 HG2 0.01 0.07 -0.21 -0.04 1.46 1.29 3lq8A1 LYS 1193 HG3 0.04 -0.19 -0.04 -0.04 1.46 1.22 3lq8A1 LYS 1193 HD2 0.03 -0.06 -0.08 -0.04 1.69 1.53 3lq8A1 LYS 1193 HD3 0.02 0.09 -0.02 -0.04 1.68 1.73 3lq8A1 LYS 1193 HE2 0.04 0.06 -0.04 -0.04 2.99 3.00 3lq8A1 LYS 1193 HE3 0.03 -0.10 -0.01 -0.04 2.99 2.87 3lq8A1 TYR 1194 H -0.18 0.46 -0.23 -0.55 8.29 7.80 3lq8A1 TYR 1194 HA -0.13 0.02 0.50 -0.75 4.56 4.19 3lq8A1 TYR 1194 HB2 -0.54 -0.01 0.11 -0.04 3.06 2.58 3lq8A1 TYR 1194 HB3 -0.62 0.17 0.17 -0.04 2.98 2.67 3lq8A1 TYR 1194 HD2 -0.13 0.00 -0.07 -0.04 7.15 6.91 3lq8A1 TYR 1194 HE2 -0.03 0.01 -0.03 -0.04 6.85 6.76 3lq8A1 LEU 1195 H -0.13 0.56 0.00 -0.55 8.37 8.26 3lq8A1 LEU 1195 HA -0.31 0.05 0.33 -0.75 4.35 3.66 3lq8A1 LEU 1195 HB2 -0.10 -0.01 0.13 -0.04 1.64 1.63 3lq8A1 LEU 1195 HB3 0.13 -0.01 -0.02 -0.04 1.64 1.70 3lq8A1 LEU 1195 HG -0.17 0.16 0.04 -0.04 1.64 1.62 3lq8A1 LEU 1195 HD13 -0.02 -0.03 -0.12 -0.04 0.93 0.72 3lq8A1 LEU 1195 HD23 -1.07 0.00 -0.07 -0.04 0.89 -0.29 3lq8A1 ALA 1196 H -0.11 0.65 -0.23 -0.55 8.40 8.16 3lq8A1 ALA 1196 HA 0.04 0.05 0.37 -0.75 4.34 4.04 3lq8A1 ALA 1196 HB3 0.14 -0.03 0.13 -0.04 1.41 1.61 3lq8A1 SER 1197 H -0.09 0.60 -0.07 -0.55 8.46 8.36 3lq8A1 SER 1197 HA -0.03 -0.04 0.59 -0.75 4.49 4.25 3lq8A1 SER 1197 HB2 -0.05 -0.09 0.14 -0.04 3.95 3.91 3lq8A1 SER 1197 HB3 -0.06 0.07 0.19 -0.04 3.93 4.09 3lq8A1 LYS 1198 H -0.20 0.43 -0.31 -0.55 8.42 7.79 3lq8A1 LYS 1198 HA -0.07 0.09 0.61 -0.75 4.32 4.19 3lq8A1 LYS 1198 HB2 -0.09 0.05 0.07 -0.04 1.87 1.85 3lq8A1 LYS 1198 HB3 -0.02 -0.04 0.13 -0.04 1.79 1.81 3lq8A1 LYS 1198 HG2 -0.71 0.19 0.00 -0.04 1.46 0.91 3lq8A1 LYS 1198 HG3 -0.39 -0.03 -0.04 -0.04 1.46 0.96 3lq8A1 LYS 1198 HD2 -0.09 -0.01 -0.01 -0.04 1.69 1.54 3lq8A1 LYS 1198 HD3 -0.17 0.01 -0.17 -0.04 1.68 1.30 3lq8A1 LYS 1198 HE2 -0.50 -0.01 -0.04 -0.04 2.99 2.40 3lq8A1 LYS 1198 HE3 -0.08 0.03 -0.02 -0.04 2.99 2.88 3lq8A1 LYS 1199 H -0.01 0.45 -0.48 -0.55 8.42 7.82 3lq8A1 LYS 1199 HA 0.03 -0.02 0.28 -0.75 4.32 3.87 3lq8A1 LYS 1199 HB2 0.03 0.14 -0.17 -0.04 1.87 1.83 3lq8A1 LYS 1199 HB3 0.03 -0.11 0.17 -0.04 1.79 1.84 3lq8A1 LYS 1199 HG2 0.02 -0.09 0.04 -0.04 1.46 1.39 3lq8A1 LYS 1199 HG3 0.01 0.14 -0.10 -0.04 1.46 1.47 3lq8A1 LYS 1199 HD2 0.01 0.04 -0.07 -0.04 1.69 1.63 3lq8A1 LYS 1199 HD3 0.01 -0.06 0.00 -0.04 1.68 1.59 3lq8A1 LYS 1199 HE2 0.01 -0.06 0.02 -0.04 2.99 2.91 3lq8A1 LYS 1199 HE3 0.00 0.09 0.01 -0.04 2.99 3.05 3lq8A1 PHE 1200 H 0.13 0.42 -0.33 -0.55 8.34 8.01 3lq8A1 PHE 1200 HA 0.03 0.09 0.60 -0.75 4.62 4.59 3lq8A1 PHE 1200 HB2 0.08 0.08 -0.05 -0.04 3.15 3.22 3lq8A1 PHE 1200 HB3 -0.09 -0.01 0.02 -0.04 3.06 2.94 3lq8A1 PHE 1200 HD2 0.01 -0.05 -0.17 -0.04 7.28 7.02 3lq8A1 PHE 1200 HE2 -0.04 -0.06 -0.15 -0.04 7.38 7.10 3lq8A1 PHE 1200 HZ -0.06 -0.00 -0.10 -0.04 7.32 7.12 3lq8A1 VAL 1201 H -0.49 0.25 0.08 -0.55 8.24 7.53 3lq8A1 VAL 1201 HA -0.13 0.05 0.72 -0.75 4.13 4.02 3lq8A1 VAL 1201 HB -0.18 0.10 -0.02 -0.04 2.12 1.98 3lq8A1 VAL 1201 HG13 0.04 -0.02 -0.41 -0.04 0.97 0.54 3lq8A1 VAL 1201 HG23 -0.01 0.03 -0.18 -0.04 0.95 0.75 3lq8A1 HIS 1202 H 0.03 0.09 0.01 -0.55 8.41 7.99 3lq8A1 HIS 1202 HA -0.14 0.20 0.35 -0.75 4.63 4.29 3lq8A1 HIS 1202 HB2 0.09 0.08 0.01 -0.04 3.26 3.40 3lq8A1 HIS 1202 HB3 0.07 -0.13 0.11 -0.04 3.20 3.21 3lq8A1 HIS 1202 HD2 0.10 0.02 -0.13 -0.04 6.97 6.92 3lq8A1 HIS 1202 HE1 0.06 0.14 -0.22 -0.04 7.75 7.70 3lq8A1 ARG 1203 H 0.16 0.02 -0.03 -0.55 8.46 8.05 3lq8A1 ARG 1203 HA 0.12 -0.03 0.23 -0.75 4.34 3.90 3lq8A1 ARG 1203 HB2 -0.21 0.32 0.12 -0.04 1.90 2.09 3lq8A1 ARG 1203 HB3 -0.58 0.01 0.05 -0.04 1.80 1.24 3lq8A1 ARG 1203 HG2 -0.23 -0.13 -0.19 -0.04 1.67 1.07 3lq8A1 ARG 1203 HG3 -0.22 0.07 -0.66 -0.04 1.67 0.82 3lq8A1 ARG 1203 HD2 -1.00 0.00 -0.08 -0.04 3.22 2.10 3lq8A1 ARG 1203 HD3 -0.28 -0.03 -0.11 -0.04 3.22 2.77 3lq8A1 ASP 1204 H 0.62 0.06 -0.68 -0.55 8.40 7.86 3lq8A1 ASP 1204 HA 0.12 0.23 0.54 -0.75 4.63 4.77 3lq8A1 ASP 1204 HB2 0.14 0.08 -0.18 -0.04 2.71 2.70 3lq8A1 ASP 1204 HB3 0.24 -0.03 0.05 -0.04 2.70 2.92 3lq8A1 LEU 1205 H 0.03 0.01 -0.06 -0.55 8.37 7.81 3lq8A1 LEU 1205 HA -0.35 0.11 0.60 -0.75 4.35 3.96 3lq8A1 LEU 1205 HB2 -0.32 -0.07 0.08 -0.04 1.64 1.28 3lq8A1 LEU 1205 HB3 0.11 0.00 0.08 -0.04 1.64 1.79 3lq8A1 LEU 1205 HG 0.16 0.02 -0.28 -0.04 1.64 1.49 3lq8A1 LEU 1205 HD13 -0.11 0.00 -0.02 -0.04 0.93 0.76 3lq8A1 LEU 1205 HD23 0.24 0.01 -0.04 -0.04 0.89 1.06 3lq8A1 ALA 1206 H -0.07 0.39 0.25 -0.55 8.40 8.42 3lq8A1 ALA 1206 HA 0.07 0.15 0.51 -0.75 4.34 4.32 3lq8A1 ALA 1206 HB3 -0.80 0.04 -0.12 -0.04 1.41 0.49 3lq8A1 ALA 1207 H 0.18 0.27 0.12 -0.55 8.40 8.42 3lq8A1 ALA 1207 HA 0.07 0.11 0.40 -0.75 4.34 4.17 3lq8A1 ALA 1207 HB3 0.12 0.05 -0.01 -0.04 1.41 1.53 3lq8A1 ARG 1208 H -0.07 0.14 -0.27 -0.55 8.46 7.70 3lq8A1 ARG 1208 HA 0.03 -0.03 0.32 -0.75 4.34 3.90 3lq8A1 ARG 1208 HB2 -0.06 0.05 0.05 -0.04 1.90 1.90 3lq8A1 ARG 1208 HB3 -0.10 0.03 0.04 -0.04 1.80 1.73 3lq8A1 ARG 1208 HG2 -0.30 -0.10 -0.09 -0.04 1.67 1.14 3lq8A1 ARG 1208 HG3 -0.05 0.05 -0.30 -0.04 1.67 1.32 3lq8A1 ARG 1208 HD2 0.00 0.02 -0.07 -0.04 3.22 3.13 3lq8A1 ARG 1208 HD3 -0.25 0.03 -0.03 -0.04 3.22 2.93 3lq8A1 ASN 1209 H 0.02 0.33 -0.49 -0.55 8.53 7.85 3lq8A1 ASN 1209 HA 0.28 0.10 0.69 -0.75 4.76 5.07 3lq8A1 ASN 1209 HB2 0.05 0.04 0.16 -0.04 2.88 3.08 3lq8A1 ASN 1209 HB3 0.16 0.30 0.19 -0.04 2.79 3.41 3lq8A1 ASN 1209 HD21 0.17 -0.08 0.01 -0.04 7.03 7.09 3lq8A1 ASN 1209 HD22 0.12 0.58 0.15 -0.04 7.74 8.54 3lq8A1 CYS 1210 H 0.06 0.30 -0.12 -0.55 8.50 8.19 3lq8A1 CYS 1210 HA 0.01 0.23 0.92 -0.75 4.58 4.98 3lq8A1 CYS 1210 HB2 0.01 -0.01 0.15 -0.04 2.97 3.08 3lq8A1 CYS 1210 HB3 -0.02 0.04 -0.07 -0.04 2.97 2.88 3lq8A1 MET 1211 H -0.05 0.68 0.27 -0.55 8.47 8.82 3lq8A1 MET 1211 HA -0.04 0.23 0.77 -0.75 4.52 4.73 3lq8A1 MET 1211 HB2 -0.11 -0.01 -0.04 -0.04 2.15 1.95 3lq8A1 MET 1211 HB3 -0.13 -0.02 -0.06 -0.04 2.03 1.79 3lq8A1 MET 1211 HG2 -0.13 0.05 -0.23 -0.04 2.63 2.28 3lq8A1 MET 1211 HG3 -0.19 0.02 -0.16 -0.04 2.56 2.18 3lq8A1 MET 1211 HE3 -0.04 0.02 -0.20 -0.04 2.10 1.84 3lq8A1 LEU 1212 H -0.13 0.49 0.08 -0.55 8.37 8.26 3lq8A1 LEU 1212 HA -0.18 0.29 0.83 -0.75 4.35 4.53 3lq8A1 LEU 1212 HB2 -0.32 -0.02 -0.45 -0.04 1.64 0.80 3lq8A1 LEU 1212 HB3 -0.25 0.03 -0.18 -0.04 1.64 1.20 3lq8A1 LEU 1212 HG -0.33 0.01 -0.20 -0.04 1.64 1.08 3lq8A1 LEU 1212 HD13 -0.42 0.02 -0.41 -0.04 0.93 0.08 3lq8A1 LEU 1212 HD23 -1.20 0.00 -0.15 -0.04 0.89 -0.51 3lq8A1 ASP 1213 H -0.15 0.56 0.15 -0.55 8.40 8.42 3lq8A1 ASP 1213 HA -0.20 0.02 0.79 -0.75 4.63 4.49 3lq8A1 ASP 1213 HB2 -0.12 0.01 0.24 -0.04 2.71 2.79 3lq8A1 ASP 1213 HB3 -0.12 0.15 0.03 -0.04 2.70 2.72 3lq8A1 GLU 1214 H -0.15 0.22 0.22 -0.55 8.60 8.34 3lq8A1 GLU 1214 HA -0.30 0.12 0.30 -0.75 4.29 3.65 3lq8A1 GLU 1214 HB2 -0.10 0.07 0.10 -0.04 2.09 2.12 3lq8A1 GLU 1214 HB3 -0.09 -0.01 0.17 -0.04 1.99 2.02 3lq8A1 GLU 1214 HG2 -0.08 -0.18 0.09 -0.04 2.34 2.14 3lq8A1 GLU 1214 HG3 -0.06 0.07 -0.28 -0.04 2.34 2.03 3lq8A1 LYS 1215 H -0.13 0.00 -0.20 -0.55 8.42 7.54 3lq8A1 LYS 1215 HA -0.03 0.24 0.77 -0.75 4.32 4.55 3lq8A1 LYS 1215 HB2 -0.03 -0.06 0.03 -0.04 1.87 1.77 3lq8A1 LYS 1215 HB3 0.03 0.06 0.12 -0.04 1.79 1.96 3lq8A1 LYS 1215 HG2 0.01 0.06 0.00 -0.04 1.46 1.50 3lq8A1 LYS 1215 HG3 -0.03 -0.08 -0.05 -0.04 1.46 1.26 3lq8A1 LYS 1215 HD2 0.00 0.02 0.00 -0.04 1.69 1.67 3lq8A1 LYS 1215 HD3 0.00 0.02 -0.00 -0.04 1.68 1.66 3lq8A1 LYS 1215 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.94 3lq8A1 LYS 1215 HE3 -0.03 -0.06 0.01 -0.04 2.99 2.86 3lq8A1 PHE 1216 H -0.53 0.49 -0.40 -0.55 8.34 7.36 3lq8A1 PHE 1216 HA -0.14 0.07 0.15 -0.75 4.62 3.94 3lq8A1 PHE 1216 HB2 0.07 0.11 0.12 -0.04 3.15 3.41 3lq8A1 PHE 1216 HB3 0.11 -0.03 0.10 -0.04 3.06 3.20 3lq8A1 PHE 1216 HD2 -0.30 0.01 -0.22 -0.04 7.28 6.73 3lq8A1 PHE 1216 HE2 -0.35 -0.00 -0.06 -0.04 7.38 6.92 3lq8A1 PHE 1216 HZ -0.02 -0.02 -0.05 -0.04 7.32 7.19 3lq8A1 THR 1217 H -0.05 -0.09 -0.35 -0.55 8.28 7.24 3lq8A1 THR 1217 HA 0.04 0.18 0.78 -0.75 4.39 4.63 3lq8A1 THR 1217 HB -0.05 -0.12 0.00 -0.04 4.32 4.11 3lq8A1 THR 1217 HG23 -0.03 0.05 -0.11 -0.04 1.22 1.09 3lq8A1 VAL 1218 H 0.01 0.15 0.08 -0.55 8.24 7.93 3lq8A1 VAL 1218 HA -0.12 0.32 0.68 -0.75 4.13 4.25 3lq8A1 VAL 1218 HB 0.01 -0.07 0.01 -0.04 2.12 2.03 3lq8A1 VAL 1218 HG13 -0.05 0.00 -0.19 -0.04 0.97 0.70 3lq8A1 VAL 1218 HG23 -0.09 0.02 -0.02 -0.04 0.95 0.82 3lq8A1 LYS 1219 H -0.08 0.63 0.18 -0.55 8.42 8.60 3lq8A1 LYS 1219 HA -0.04 0.15 0.46 -0.75 4.32 4.13 3lq8A1 LYS 1219 HB2 -0.08 -0.11 -0.06 -0.04 1.87 1.58 3lq8A1 LYS 1219 HB3 -0.06 0.03 -0.34 -0.04 1.79 1.39 3lq8A1 LYS 1219 HG2 -0.07 0.00 -0.57 -0.04 1.46 0.77 3lq8A1 LYS 1219 HG3 -0.09 -0.07 -0.24 -0.04 1.46 1.02 3lq8A1 LYS 1219 HD2 -0.06 0.03 -0.31 -0.04 1.69 1.31 3lq8A1 LYS 1219 HD3 -0.05 0.24 -0.30 -0.04 1.68 1.53 3lq8A1 LYS 1219 HE2 -0.07 -0.12 -0.16 -0.04 2.99 2.61 3lq8A1 LYS 1219 HE3 -0.07 -0.08 -0.10 -0.04 2.99 2.70 3lq8A1 VAL 1220 H -0.02 0.78 0.12 -0.55 8.24 8.56 3lq8A1 VAL 1220 HA 0.01 -0.01 0.57 -0.75 4.13 3.95 3lq8A1 VAL 1220 HB -0.03 0.02 0.24 -0.04 2.12 2.31 3lq8A1 VAL 1220 HG13 0.07 -0.02 -0.08 -0.04 0.97 0.91 3lq8A1 VAL 1220 HG23 -0.04 0.01 0.07 -0.04 0.95 0.95 3lq8A1 ALA 1221 H 0.09 0.41 0.32 -0.55 8.40 8.67 3lq8A1 ALA 1221 HA 0.04 0.11 0.57 -0.75 4.34 4.31 3lq8A1 ALA 1221 HB3 -0.10 0.01 -0.08 -0.04 1.41 1.20 3lq8A1 ASP 1222 H -0.05 0.26 0.03 -0.55 8.40 8.08 3lq8A1 ASP 1222 HA 0.14 0.09 0.57 -0.75 4.63 4.67 3lq8A1 ASP 1222 HB2 -0.09 0.07 -0.22 -0.04 2.71 2.42 3lq8A1 ASP 1222 HB3 -0.03 0.02 0.04 -0.04 2.70 2.69 3lq8A1 PHE 1223 H 0.31 0.18 0.01 -0.55 8.34 8.29 3lq8A1 PHE 1223 HA -0.01 0.10 0.28 -0.75 4.62 4.24 3lq8A1 PHE 1223 HB2 0.01 0.01 -0.02 -0.04 3.15 3.11 3lq8A1 PHE 1223 HB3 0.01 -0.05 -0.40 -0.04 3.06 2.57 3lq8A1 PHE 1223 HD2 0.00 -0.01 -0.09 -0.04 7.28 7.15 3lq8A1 PHE 1223 HE2 -0.02 0.05 -0.08 -0.04 7.38 7.29 3lq8A1 PHE 1223 HZ -0.03 -0.04 -0.09 -0.04 7.32 7.12 3lq8A1 GLY 1224 H 0.08 0.03 -0.41 -0.55 8.43 7.59 3lq8A1 GLY 1224 HA2 -0.01 0.06 0.21 -0.51 4.01 3.76 3lq8A1 GLY 1224 HA3 -0.00 0.07 0.34 -0.51 4.01 3.91 3lq8A1 LEU 1225 H 0.03 0.17 0.14 -0.55 8.37 8.17 3lq8A1 LEU 1225 HA 0.03 0.08 0.36 -0.75 4.35 4.06 3lq8A1 LEU 1225 HB2 0.21 0.06 0.02 -0.04 1.64 1.89 3lq8A1 LEU 1225 HB3 0.16 -0.01 -0.01 -0.04 1.64 1.74 3lq8A1 LEU 1225 HG 0.02 -0.03 0.03 -0.04 1.64 1.63 3lq8A1 LEU 1225 HD13 0.19 -0.01 0.03 -0.04 0.93 1.11 3lq8A1 LEU 1225 HD23 -0.17 0.00 -0.01 -0.04 0.89 0.68 3lq8A1 ALA 1226 H 0.15 0.48 -0.43 -0.55 8.40 8.05 3lq8A1 ALA 1226 HA 0.15 0.05 0.54 -0.75 4.34 4.32 3lq8A1 ALA 1226 HB3 0.22 0.03 -0.06 -0.04 1.41 1.55 3lq8A1 ARG 1227 H 0.09 0.32 -0.55 -0.55 8.46 7.77 3lq8A1 ARG 1227 HA -0.11 0.00 0.49 -0.75 4.34 3.96 3lq8A1 ARG 1227 HB2 -0.02 -0.05 -0.03 -0.04 1.90 1.76 3lq8A1 ARG 1227 HB3 -0.04 0.02 0.03 -0.04 1.80 1.76 3lq8A1 ARG 1227 HG2 -0.13 -0.03 -0.13 -0.04 1.67 1.35 3lq8A1 ARG 1227 HG3 -0.01 0.11 -0.42 -0.04 1.67 1.30 3lq8A1 ARG 1227 HD2 0.09 0.10 -0.28 -0.04 3.22 3.09 3lq8A1 ARG 1227 HD3 -0.10 -0.11 -0.09 -0.04 3.22 2.88 3lq8A1 ASP 1228 H -0.16 0.11 0.03 -0.55 8.40 7.83 3lq8A1 ASP 1228 HA -0.01 0.08 0.36 -0.75 4.63 4.31 3lq8A1 ASP 1228 HB2 -0.03 0.06 0.08 -0.04 2.71 2.78 3lq8A1 ASP 1228 HB3 -0.08 0.01 -0.02 -0.04 2.70 2.58 3lq8A1 ASP 1231 HA 0.28 -0.03 0.24 -0.75 4.63 4.36 3lq8A1 ASP 1231 HB2 0.04 -0.03 -0.39 -0.04 2.71 2.29 3lq8A1 ASP 1231 HB3 0.04 0.20 -1.03 -0.04 2.70 1.86 3lq8A1 LYS 1232 H 0.08 0.23 -0.63 -0.55 8.42 7.55 3lq8A1 LYS 1232 HA 0.29 0.12 0.61 -0.75 4.32 4.59 3lq8A1 LYS 1232 HB2 0.06 -0.03 0.07 -0.04 1.87 1.94 3lq8A1 LYS 1232 HB3 0.06 0.19 -0.04 -0.04 1.79 1.96 3lq8A1 LYS 1232 HG2 0.04 0.01 -0.12 -0.04 1.46 1.34 3lq8A1 LYS 1232 HG3 0.04 0.01 -0.29 -0.04 1.46 1.19 3lq8A1 LYS 1232 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.64 3lq8A1 LYS 1232 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 3lq8A1 LYS 1232 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 3lq8A1 LYS 1232 HE3 0.01 0.01 -0.06 -0.04 2.99 2.91 3lq8A1 GLU 1233 H -0.01 0.15 -0.08 -0.55 8.60 8.10 3lq8A1 GLU 1233 HA -0.02 0.11 0.50 -0.75 4.29 4.12 3lq8A1 GLU 1233 HB2 -0.44 0.03 -0.05 -0.04 2.09 1.59 3lq8A1 GLU 1233 HB3 -0.19 0.01 0.06 -0.04 1.99 1.83 3lq8A1 GLU 1233 HG2 -0.10 0.02 0.03 -0.04 2.34 2.25 3lq8A1 GLU 1233 HG3 -0.05 -0.00 0.04 -0.04 2.34 2.29 3lq8A1 TYR 1234 H 0.09 0.17 -0.58 -0.55 8.29 7.42 3lq8A1 TYR 1234 HA 0.06 0.08 0.44 -0.75 4.56 4.39 3lq8A1 TYR 1234 HB2 -0.20 0.16 -0.01 -0.04 3.06 2.96 3lq8A1 TYR 1234 HB3 -0.18 -0.08 0.07 -0.04 2.98 2.75 3lq8A1 TYR 1234 HD2 0.20 0.11 -0.02 -0.04 7.15 7.41 3lq8A1 TYR 1234 HE2 0.15 0.03 -0.02 -0.04 6.85 6.97 3lq8A1 TYR 1235 H 0.21 0.40 -0.50 -0.55 8.29 7.85 3lq8A1 TYR 1235 HA 0.06 0.24 0.65 -0.75 4.56 4.76 3lq8A1 TYR 1235 HB2 0.03 0.13 0.03 -0.04 3.06 3.21 3lq8A1 TYR 1235 HB3 0.02 -0.10 -0.16 -0.04 2.98 2.71 3lq8A1 TYR 1235 HD2 0.04 0.01 -0.27 -0.04 7.15 6.90 3lq8A1 TYR 1235 HE2 -0.01 0.07 -0.07 -0.04 6.85 6.80 3lq8A1 SER 1236 H 0.06 0.31 0.24 -0.55 8.46 8.52 3lq8A1 SER 1236 HA 0.04 0.21 0.50 -0.75 4.49 4.49 3lq8A1 SER 1236 HB2 -0.06 0.10 -0.04 -0.04 3.95 3.91 3lq8A1 SER 1236 HB3 -0.21 -0.01 0.03 -0.04 3.93 3.70 3lq8A1 ALA 1243 HA 0.02 -0.12 0.24 -0.75 4.34 3.72 3lq8A1 ALA 1243 HB3 0.05 -0.00 -0.10 -0.04 1.41 1.32 3lq8A1 LYS 1244 H 0.01 0.05 0.04 -0.55 8.42 7.97 3lq8A1 LYS 1244 HA 0.08 0.35 0.80 -0.75 4.32 4.79 3lq8A1 LYS 1244 HB2 -0.04 -0.05 0.14 -0.04 1.87 1.88 3lq8A1 LYS 1244 HB3 -0.00 -0.02 -0.03 -0.04 1.79 1.69 3lq8A1 LYS 1244 HG2 -0.00 -0.00 0.02 -0.04 1.46 1.43 3lq8A1 LYS 1244 HG3 -0.06 -0.04 0.01 -0.04 1.46 1.33 3lq8A1 LYS 1244 HD2 0.07 0.07 -0.02 -0.04 1.69 1.77 3lq8A1 LYS 1244 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.64 3lq8A1 LYS 1244 HE2 0.00 -0.05 -0.01 -0.04 2.99 2.89 3lq8A1 LYS 1244 HE3 -0.05 -0.02 -0.03 -0.04 2.99 2.85 3lq8A1 LEU 1245 H 0.12 0.11 0.15 -0.55 8.37 8.21 3lq8A1 LEU 1245 HA 0.19 0.34 0.95 -0.75 4.35 5.07 3lq8A1 LEU 1245 HB2 0.01 -0.14 0.05 -0.04 1.64 1.52 3lq8A1 LEU 1245 HB3 0.09 0.03 -0.14 -0.04 1.64 1.58 3lq8A1 LEU 1245 HG 0.08 0.05 -0.78 -0.04 1.64 0.94 3lq8A1 LEU 1245 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.84 3lq8A1 LEU 1245 HD23 0.20 0.03 -0.19 -0.04 0.89 0.89 3lq8A1 PRO 1246 HA -0.28 0.52 0.67 -0.51 4.44 4.84 3lq8A1 PRO 1246 HB2 -0.09 -0.06 0.13 -0.04 2.28 2.22 3lq8A1 PRO 1246 HB3 -0.62 0.04 0.03 -0.04 2.02 1.43 3lq8A1 PRO 1246 HG2 0.15 0.01 0.05 -0.04 2.03 2.20 3lq8A1 PRO 1246 HG3 0.12 0.06 0.09 -0.04 2.03 2.26 3lq8A1 PRO 1246 HD2 0.19 0.09 0.07 -0.04 3.68 3.99 3lq8A1 PRO 1246 HD3 0.25 0.23 0.16 -0.04 3.65 4.25 3lq8A1 VAL 1247 H 0.01 0.46 0.12 -0.55 8.24 8.28 3lq8A1 VAL 1247 HA -0.00 0.02 0.05 -0.75 4.13 3.45 3lq8A1 VAL 1247 HB -0.13 0.02 -0.02 -0.04 2.12 1.94 3lq8A1 VAL 1247 HG13 -0.16 0.01 -0.03 -0.04 0.97 0.74 3lq8A1 VAL 1247 HG23 -0.09 0.02 0.02 -0.04 0.95 0.86 3lq8A1 LYS 1248 H 0.20 0.16 -0.19 -0.55 8.42 8.03 3lq8A1 LYS 1248 HA -0.15 0.13 0.45 -0.75 4.32 3.99 3lq8A1 LYS 1248 HB2 -0.04 0.00 0.01 -0.04 1.87 1.80 3lq8A1 LYS 1248 HB3 -0.14 0.01 0.04 -0.04 1.79 1.66 3lq8A1 LYS 1248 HG2 -0.24 -0.02 -0.08 -0.04 1.46 1.09 3lq8A1 LYS 1248 HG3 -0.04 -0.11 -0.05 -0.04 1.46 1.22 3lq8A1 LYS 1248 HD2 0.15 -0.06 -0.02 -0.04 1.69 1.72 3lq8A1 LYS 1248 HD3 0.06 0.30 -0.04 -0.04 1.68 1.95 3lq8A1 LYS 1248 HE2 -0.13 -0.11 -0.16 -0.04 2.99 2.55 3lq8A1 LYS 1248 HE3 -0.02 -0.18 -0.08 -0.04 2.99 2.66 3lq8A1 TRP 1249 H 0.50 0.41 -0.38 -0.55 7.97 7.96 3lq8A1 TRP 1249 HA 0.21 0.14 0.76 -0.75 4.62 4.97 3lq8A1 TRP 1249 HB2 0.05 0.09 0.02 -0.04 3.23 3.35 3lq8A1 TRP 1249 HB3 0.15 -0.03 0.12 -0.04 3.23 3.43 3lq8A1 TRP 1249 HD1 0.14 0.11 0.13 -0.04 7.22 7.56 3lq8A1 TRP 1249 HE1 0.06 -0.15 -0.02 -0.04 10.20 10.04 3lq8A1 TRP 1249 HE3 -0.04 -0.02 -0.17 -0.04 7.59 7.32 3lq8A1 TRP 1249 HZ2 -0.12 -0.02 -0.02 -0.04 7.44 7.24 3lq8A1 TRP 1249 HZ3 0.04 0.02 -0.03 -0.04 7.13 7.13 3lq8A1 TRP 1249 HH2 -0.59 0.03 -0.01 -0.04 7.19 6.57 3lq8A1 MET 1250 H 0.09 0.33 -0.27 -0.55 8.47 8.07 3lq8A1 MET 1250 HA 0.01 0.04 0.64 -0.75 4.52 4.45 3lq8A1 MET 1250 HB2 -0.06 0.18 0.09 -0.04 2.15 2.31 3lq8A1 MET 1250 HB3 -0.20 -0.02 -0.11 -0.04 2.03 1.65 3lq8A1 MET 1250 HG2 0.15 -0.08 -0.08 -0.04 2.63 2.58 3lq8A1 MET 1250 HG3 0.19 0.10 -0.20 -0.04 2.56 2.61 3lq8A1 MET 1250 HE3 -0.10 -0.01 -0.27 -0.04 2.10 1.68 3lq8A1 ALA 1251 H -0.34 0.05 0.19 -0.55 8.40 7.76 3lq8A1 ALA 1251 HA -2.60 0.21 0.48 -0.75 4.34 1.68 3lq8A1 ALA 1251 HB3 -0.24 -0.00 0.18 -0.04 1.41 1.31 3lq8A1 LEU 1252 H -1.53 0.28 0.17 -0.55 8.37 6.74 3lq8A1 LEU 1252 HA -0.40 0.12 0.45 -0.75 4.35 3.77 3lq8A1 LEU 1252 HB2 -0.27 0.13 0.14 -0.04 1.64 1.60 3lq8A1 LEU 1252 HB3 -0.15 -0.01 0.14 -0.04 1.64 1.58 3lq8A1 LEU 1252 HG -0.08 -0.05 -0.12 -0.04 1.64 1.36 3lq8A1 LEU 1252 HD13 -0.10 -0.01 0.05 -0.04 0.93 0.84 3lq8A1 LEU 1252 HD23 0.05 0.03 -0.02 -0.04 0.89 0.90 3lq8A1 GLU 1253 H -0.22 0.14 -0.10 -0.55 8.60 7.88 3lq8A1 GLU 1253 HA -0.13 0.12 0.50 -0.75 4.29 4.03 3lq8A1 GLU 1253 HB2 -0.08 0.03 0.09 -0.04 2.09 2.09 3lq8A1 GLU 1253 HB3 -0.06 0.07 0.10 -0.04 1.99 2.06 3lq8A1 GLU 1253 HG2 -0.14 0.11 -0.28 -0.04 2.34 1.99 3lq8A1 GLU 1253 HG3 -0.05 -0.01 -0.06 -0.04 2.34 2.18 3lq8A1 SER 1254 H -0.33 0.15 -0.35 -0.55 8.46 7.39 3lq8A1 SER 1254 HA -0.44 0.17 0.74 -0.75 4.49 4.20 3lq8A1 SER 1254 HB2 -0.44 0.08 0.05 -0.04 3.95 3.61 3lq8A1 SER 1254 HB3 -1.11 0.01 -0.10 -0.04 3.93 2.69 3lq8A1 LEU 1255 H -0.30 0.53 -0.08 -0.55 8.37 7.97 3lq8A1 LEU 1255 HA -0.15 0.06 0.49 -0.75 4.35 3.98 3lq8A1 LEU 1255 HB2 -0.21 0.17 0.15 -0.04 1.64 1.70 3lq8A1 LEU 1255 HB3 -0.14 -0.07 0.00 -0.04 1.64 1.40 3lq8A1 LEU 1255 HG -0.28 0.06 -0.15 -0.04 1.64 1.24 3lq8A1 LEU 1255 HD13 -0.26 -0.01 -0.14 -0.04 0.93 0.48 3lq8A1 LEU 1255 HD23 -0.14 0.01 -0.01 -0.04 0.89 0.70 3lq8A1 GLN 1256 H -0.15 0.19 -0.25 -0.55 8.47 7.71 3lq8A1 GLN 1256 HA -0.06 0.12 0.58 -0.75 4.36 4.26 3lq8A1 GLN 1256 HB2 -0.09 -0.03 0.13 -0.04 2.15 2.12 3lq8A1 GLN 1256 HB3 -0.05 -0.02 0.04 -0.04 2.02 1.94 3lq8A1 GLN 1256 HG2 -0.05 -0.01 -0.03 -0.04 2.40 2.26 3lq8A1 GLN 1256 HG3 -0.10 0.11 -0.00 -0.04 2.39 2.36 3lq8A1 GLN 1256 HE21 -0.03 -0.01 -0.02 -0.04 6.97 6.87 3lq8A1 GLN 1256 HE22 -0.03 -0.01 -0.02 -0.04 7.69 7.59 3lq8A1 THR 1257 H -0.13 0.19 -0.23 -0.55 8.28 7.57 3lq8A1 THR 1257 HA -0.04 0.21 0.87 -0.75 4.39 4.67 3lq8A1 THR 1257 HB -0.10 0.09 0.18 -0.04 4.32 4.44 3lq8A1 THR 1257 HG23 -0.03 -0.01 0.05 -0.04 1.22 1.18 3lq8A1 GLN 1258 H -0.13 0.40 -0.12 -0.55 8.47 8.07 3lq8A1 GLN 1258 HA -0.15 0.13 0.33 -0.75 4.36 3.92 3lq8A1 GLN 1258 HB2 0.01 0.05 -0.16 -0.04 2.15 2.02 3lq8A1 GLN 1258 HB3 0.09 -0.06 0.23 -0.04 2.02 2.24 3lq8A1 GLN 1258 HG2 0.10 -0.04 0.01 -0.04 2.40 2.42 3lq8A1 GLN 1258 HG3 -0.00 0.06 -0.00 -0.04 2.39 2.40 3lq8A1 GLN 1258 HE21 0.05 -0.02 -0.01 -0.04 6.97 6.95 3lq8A1 GLN 1258 HE22 0.02 0.04 -0.07 -0.04 7.69 7.64 3lq8A1 LYS 1259 H -0.18 0.01 -0.39 -0.55 8.42 7.30 3lq8A1 LYS 1259 HA 0.08 0.29 1.05 -0.75 4.32 4.98 3lq8A1 LYS 1259 HB2 -0.06 -0.02 0.01 -0.04 1.87 1.75 3lq8A1 LYS 1259 HB3 -0.01 -0.04 -0.02 -0.04 1.79 1.68 3lq8A1 LYS 1259 HG2 0.06 0.02 0.04 -0.04 1.46 1.54 3lq8A1 LYS 1259 HG3 0.01 0.17 -0.19 -0.04 1.46 1.41 3lq8A1 LYS 1259 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.61 3lq8A1 LYS 1259 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 3lq8A1 LYS 1259 HE2 0.03 0.00 0.01 -0.04 2.99 2.98 3lq8A1 LYS 1259 HE3 0.01 0.06 -0.01 -0.04 2.99 3.01 3lq8A1 PHE 1260 H 0.22 0.26 0.14 -0.55 8.34 8.41 3lq8A1 PHE 1260 HA 0.00 0.08 0.82 -0.75 4.62 4.77 3lq8A1 PHE 1260 HB2 -0.02 0.06 0.00 -0.04 3.15 3.15 3lq8A1 PHE 1260 HB3 0.00 -0.06 -0.08 -0.04 3.06 2.88 3lq8A1 PHE 1260 HD2 0.01 -0.04 -0.08 -0.04 7.28 7.14 3lq8A1 PHE 1260 HE2 0.01 0.12 -0.09 -0.04 7.38 7.38 3lq8A1 PHE 1260 HZ 0.01 0.03 -0.13 -0.04 7.32 7.18 3lq8A1 THR 1261 H 0.13 0.14 0.22 -0.55 8.28 8.23 3lq8A1 THR 1261 HA 0.07 0.31 0.74 -0.75 4.39 4.75 3lq8A1 THR 1261 HB 0.05 -0.02 0.17 -0.04 4.32 4.48 3lq8A1 THR 1261 HG23 0.03 0.05 -0.20 -0.04 1.22 1.06 3lq8A1 THR 1262 H 0.07 0.29 0.13 -0.55 8.28 8.22 3lq8A1 THR 1262 HA 0.17 0.07 0.58 -0.75 4.39 4.46 3lq8A1 THR 1262 HB 0.07 0.01 0.15 -0.04 4.32 4.51 3lq8A1 THR 1262 HG23 0.20 0.02 -0.06 -0.04 1.22 1.33 3lq8A1 LYS 1263 H 0.06 0.11 -0.10 -0.55 8.42 7.95 3lq8A1 LYS 1263 HA 0.02 0.18 0.51 -0.75 4.32 4.27 3lq8A1 LYS 1263 HB2 0.05 -0.11 0.03 -0.04 1.87 1.80 3lq8A1 LYS 1263 HB3 0.07 0.13 0.08 -0.04 1.79 2.02 3lq8A1 LYS 1263 HG2 0.02 -0.13 -0.00 -0.04 1.46 1.30 3lq8A1 LYS 1263 HG3 0.01 0.05 -0.19 -0.04 1.46 1.29 3lq8A1 LYS 1263 HD2 -0.04 0.11 0.01 -0.04 1.69 1.73 3lq8A1 LYS 1263 HD3 -0.05 -0.17 -0.09 -0.04 1.68 1.33 3lq8A1 LYS 1263 HE2 -0.02 -0.16 -0.04 -0.04 2.99 2.73 3lq8A1 LYS 1263 HE3 -0.03 0.19 0.02 -0.04 2.99 3.12 3lq8A1 SER 1264 H 0.11 0.02 -0.27 -0.55 8.46 7.78 3lq8A1 SER 1264 HA 0.21 0.19 0.92 -0.75 4.49 5.07 3lq8A1 SER 1264 HB2 0.03 -0.02 0.19 -0.04 3.95 4.11 3lq8A1 SER 1264 HB3 0.00 0.01 0.15 -0.04 3.93 4.05 3lq8A1 ASP 1265 H 0.22 0.38 -0.03 -0.55 8.40 8.42 3lq8A1 ASP 1265 HA 0.31 0.01 0.61 -0.75 4.63 4.80 3lq8A1 ASP 1265 HB2 0.37 0.24 0.25 -0.04 2.71 3.53 3lq8A1 ASP 1265 HB3 0.37 -0.00 0.04 -0.04 2.70 3.07 3lq8A1 VAL 1266 H 0.19 0.37 -0.16 -0.55 8.24 8.09 3lq8A1 VAL 1266 HA 0.05 -0.02 0.46 -0.75 4.13 3.87 3lq8A1 VAL 1266 HB -0.01 0.18 0.19 -0.04 2.12 2.44 3lq8A1 VAL 1266 HG13 -0.12 0.05 -0.09 -0.04 0.97 0.76 3lq8A1 VAL 1266 HG23 -0.80 0.06 0.00 -0.04 0.95 0.17 3lq8A1 TRP 1267 H 0.43 0.23 -0.16 -0.55 7.97 7.93 3lq8A1 TRP 1267 HA 0.32 0.22 0.41 -0.75 4.62 4.81 3lq8A1 TRP 1267 HB2 0.19 0.06 0.21 -0.04 3.23 3.64 3lq8A1 TRP 1267 HB3 0.19 0.05 0.20 -0.04 3.23 3.63 3lq8A1 TRP 1267 HD1 0.21 0.10 -0.80 -0.04 7.22 6.69 3lq8A1 TRP 1267 HE1 -0.21 0.04 -0.26 -0.04 10.20 9.73 3lq8A1 TRP 1267 HE3 0.17 0.10 0.04 -0.04 7.59 7.86 3lq8A1 TRP 1267 HZ2 -0.21 0.02 -0.01 -0.04 7.44 7.20 3lq8A1 TRP 1267 HZ3 0.10 0.09 -0.24 -0.04 7.13 7.03 3lq8A1 TRP 1267 HH2 0.00 0.06 0.02 -0.04 7.19 7.22 3lq8A1 SER 1268 H 0.56 0.35 -0.09 -0.55 8.46 8.73 3lq8A1 SER 1268 HA 0.63 0.12 0.49 -0.75 4.49 4.98 3lq8A1 SER 1268 HB2 0.38 -0.01 0.18 -0.04 3.95 4.46 3lq8A1 SER 1268 HB3 0.41 0.18 0.09 -0.04 3.93 4.56 3lq8A1 PHE 1269 H 0.52 0.64 -0.16 -0.55 8.34 8.79 3lq8A1 PHE 1269 HA 0.25 -0.07 0.45 -0.75 4.62 4.49 3lq8A1 PHE 1269 HB2 0.44 -0.02 0.06 -0.04 3.15 3.59 3lq8A1 PHE 1269 HB3 0.24 0.20 0.11 -0.04 3.06 3.56 3lq8A1 PHE 1269 HD2 0.11 0.03 -0.12 -0.04 7.28 7.26 3lq8A1 PHE 1269 HE2 0.07 0.02 -0.05 -0.04 7.38 7.38 3lq8A1 PHE 1269 HZ 0.08 0.05 -0.10 -0.04 7.32 7.31 3lq8A1 GLY 1270 H 0.20 0.59 -0.16 -0.55 8.43 8.51 3lq8A1 GLY 1270 HA2 -0.31 -0.05 0.54 -0.51 4.01 3.68 3lq8A1 GLY 1270 HA3 -0.43 0.15 0.30 -0.51 4.01 3.52 3lq8A1 VAL 1271 H 0.50 0.50 -0.13 -0.55 8.24 8.55 3lq8A1 VAL 1271 HA 0.35 0.02 0.56 -0.75 4.13 4.30 3lq8A1 VAL 1271 HB 0.17 0.15 0.20 -0.04 2.12 2.59 3lq8A1 VAL 1271 HG13 -0.81 -0.02 -0.07 -0.04 0.97 0.03 3lq8A1 VAL 1271 HG23 -0.02 0.06 0.03 -0.04 0.95 0.99 3lq8A1 LEU 1272 H 0.28 0.71 -0.02 -0.55 8.37 8.80 3lq8A1 LEU 1272 HA 0.32 -0.08 0.53 -0.75 4.35 4.36 3lq8A1 LEU 1272 HB2 0.29 0.05 -0.04 -0.04 1.64 1.91 3lq8A1 LEU 1272 HB3 0.05 0.16 0.08 -0.04 1.64 1.88 3lq8A1 LEU 1272 HG 0.17 -0.13 -0.05 -0.04 1.64 1.58 3lq8A1 LEU 1272 HD13 0.15 -0.03 -0.28 -0.04 0.93 0.73 3lq8A1 LEU 1272 HD23 0.09 0.01 -0.26 -0.04 0.89 0.70 3lq8A1 LEU 1273 H -0.20 0.64 -0.15 -0.55 8.37 8.11 3lq8A1 LEU 1273 HA -0.07 -0.01 0.52 -0.75 4.35 4.03 3lq8A1 LEU 1273 HB2 -0.17 0.22 0.15 -0.04 1.64 1.80 3lq8A1 LEU 1273 HB3 -0.09 -0.05 -0.07 -0.04 1.64 1.39 3lq8A1 LEU 1273 HG -1.17 0.14 0.05 -0.04 1.64 0.61 3lq8A1 LEU 1273 HD13 -0.17 -0.01 -0.04 -0.04 0.93 0.67 3lq8A1 LEU 1273 HD23 -0.07 -0.02 0.02 -0.04 0.89 0.77 3lq8A1 TRP 1274 H 0.32 0.48 -0.25 -0.55 7.97 7.98 3lq8A1 TRP 1274 HA 0.06 -0.01 0.53 -0.75 4.62 4.44 3lq8A1 TRP 1274 HB2 0.28 0.07 0.13 -0.04 3.23 3.66 3lq8A1 TRP 1274 HB3 0.06 0.17 0.18 -0.04 3.23 3.60 3lq8A1 TRP 1274 HD1 0.26 0.00 -0.04 -0.04 7.22 7.40 3lq8A1 TRP 1274 HE1 -0.01 0.53 0.02 -0.04 10.20 10.69 3lq8A1 TRP 1274 HE3 -0.10 0.08 -0.32 -0.04 7.59 7.21 3lq8A1 TRP 1274 HZ2 -0.10 -0.04 -0.04 -0.04 7.44 7.23 3lq8A1 TRP 1274 HZ3 -0.11 0.17 -0.62 -0.04 7.13 6.52 3lq8A1 TRP 1274 HH2 -0.11 0.09 -0.14 -0.04 7.19 6.99 3lq8A1 GLU 1275 H 0.38 0.63 -0.03 -0.55 8.60 9.04 3lq8A1 GLU 1275 HA 0.09 0.05 0.53 -0.75 4.29 4.20 3lq8A1 GLU 1275 HB2 0.21 0.06 0.12 -0.04 2.09 2.44 3lq8A1 GLU 1275 HB3 0.19 -0.06 0.03 -0.04 1.99 2.11 3lq8A1 GLU 1275 HG2 0.37 0.12 0.02 -0.04 2.34 2.82 3lq8A1 GLU 1275 HG3 0.37 0.29 0.09 -0.04 2.34 3.04 3lq8A1 LEU 1276 H 0.08 0.56 -0.20 -0.55 8.37 8.26 3lq8A1 LEU 1276 HA 0.09 0.01 0.35 -0.75 4.35 4.04 3lq8A1 LEU 1276 HB2 0.04 0.12 0.17 -0.04 1.64 1.93 3lq8A1 LEU 1276 HB3 0.08 -0.04 -0.03 -0.04 1.64 1.61 3lq8A1 LEU 1276 HG 0.11 0.11 0.01 -0.04 1.64 1.83 3lq8A1 LEU 1276 HD13 0.11 0.02 -0.06 -0.04 0.93 0.97 3lq8A1 LEU 1276 HD23 0.23 -0.02 -0.04 -0.04 0.89 1.03 3lq8A1 MET 1277 H -0.08 0.52 -0.16 -0.55 8.47 8.21 3lq8A1 MET 1277 HA -0.07 0.02 0.25 -0.75 4.52 3.98 3lq8A1 MET 1277 HB2 -0.19 0.10 0.10 -0.04 2.15 2.11 3lq8A1 MET 1277 HB3 -0.11 -0.12 0.02 -0.04 2.03 1.77 3lq8A1 MET 1277 HG2 -0.03 0.24 0.03 -0.04 2.63 2.84 3lq8A1 MET 1277 HG3 -0.01 -0.07 -0.04 -0.04 2.56 2.39 3lq8A1 MET 1277 HE3 -0.02 -0.01 -0.29 -0.04 2.10 1.73 3lq8A1 THR 1278 H -0.35 0.44 -0.31 -0.55 8.28 7.52 3lq8A1 THR 1278 HA -0.29 0.06 0.75 -0.75 4.39 4.16 3lq8A1 THR 1278 HB -0.47 -0.04 0.14 -0.04 4.32 3.91 3lq8A1 THR 1278 HG23 -1.46 -0.00 -0.03 -0.04 1.22 -0.32 3lq8A1 ARG 1279 H -0.08 0.34 -0.40 -0.55 8.46 7.76 3lq8A1 ARG 1279 HA 0.02 0.04 0.29 -0.75 4.34 3.94 3lq8A1 ARG 1279 HB2 -0.03 -0.01 -0.06 -0.04 1.90 1.76 3lq8A1 ARG 1279 HB3 0.00 0.25 0.18 -0.04 1.80 2.19 3lq8A1 ARG 1279 HG2 0.03 -0.00 0.07 -0.04 1.67 1.72 3lq8A1 ARG 1279 HG3 -0.02 -0.08 -0.11 -0.04 1.67 1.43 3lq8A1 ARG 1279 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.12 3lq8A1 ARG 1279 HD3 -0.02 -0.09 -0.03 -0.04 3.22 3.04 3lq8A1 GLY 1280 H -0.03 0.51 -0.09 -0.55 8.43 8.28 3lq8A1 GLY 1280 HA2 0.09 -0.11 0.18 -0.51 4.01 3.65 3lq8A1 GLY 1280 HA3 0.06 0.12 0.16 -0.51 4.01 3.84 3lq8A1 ALA 1281 H -0.09 0.03 -0.25 -0.55 8.40 7.55 3lq8A1 ALA 1281 HA 0.08 0.11 0.48 -0.75 4.34 4.25 3lq8A1 ALA 1281 HB3 -0.08 0.01 0.03 -0.04 1.41 1.32 3lq8A1 PRO 1282 HA 0.24 0.14 0.65 -0.51 4.44 4.95 3lq8A1 PRO 1282 HB2 0.24 0.05 -0.04 -0.04 2.28 2.49 3lq8A1 PRO 1282 HB3 0.37 0.01 0.07 -0.04 2.02 2.42 3lq8A1 PRO 1282 HG2 0.15 -0.02 0.07 -0.04 2.03 2.18 3lq8A1 PRO 1282 HG3 0.17 0.03 0.07 -0.04 2.03 2.27 3lq8A1 PRO 1282 HD2 0.14 0.03 0.20 -0.04 3.68 4.01 3lq8A1 PRO 1282 HD3 0.14 0.20 0.19 -0.04 3.65 4.14 3lq8A1 PRO 1283 HA -0.70 0.03 0.59 -0.51 4.44 3.85 3lq8A1 PRO 1283 HB2 -0.93 0.05 -0.08 -0.04 2.28 1.29 3lq8A1 PRO 1283 HB3 -0.95 0.02 0.04 -0.04 2.02 1.09 3lq8A1 PRO 1283 HG2 -0.75 -0.01 0.02 -0.04 2.03 1.25 3lq8A1 PRO 1283 HG3 -1.35 0.02 -0.01 -0.04 2.03 0.65 3lq8A1 PRO 1283 HD2 0.04 0.04 0.17 -0.04 3.68 3.88 3lq8A1 PRO 1283 HD3 0.03 0.22 0.14 -0.04 3.65 4.00 3lq8A1 TYR 1284 H -0.71 0.09 0.12 -0.55 8.29 7.23 3lq8A1 TYR 1284 HA -0.27 -0.02 0.29 -0.75 4.56 3.81 3lq8A1 TYR 1284 HB2 -0.31 0.17 0.08 -0.04 3.06 2.95 3lq8A1 TYR 1284 HB3 -0.47 -0.06 0.05 -0.04 2.98 2.46 3lq8A1 TYR 1284 HD2 -0.51 0.04 -0.20 -0.04 7.15 6.44 3lq8A1 TYR 1284 HE2 -0.36 0.17 -0.05 -0.04 6.85 6.57 3lq8A1 PRO 1285 HA 0.05 0.16 0.14 -0.51 4.44 4.28 3lq8A1 PRO 1285 HB2 0.05 -0.00 -0.04 -0.04 2.28 2.25 3lq8A1 PRO 1285 HB3 0.08 0.10 -0.01 -0.04 2.02 2.15 3lq8A1 PRO 1285 HG2 0.04 -0.04 0.00 -0.04 2.03 1.99 3lq8A1 PRO 1285 HG3 0.08 0.08 0.02 -0.04 2.03 2.17 3lq8A1 PRO 1285 HD2 -0.02 -0.01 0.11 -0.04 3.68 3.73 3lq8A1 PRO 1285 HD3 0.01 0.30 0.02 -0.04 3.65 3.93 3lq8A1 ASP 1286 H -0.00 0.05 -0.33 -0.55 8.40 7.58 3lq8A1 ASP 1286 HA 0.00 0.19 0.70 -0.75 4.63 4.77 3lq8A1 ASP 1286 HB2 0.02 -0.02 -0.00 -0.04 2.71 2.67 3lq8A1 ASP 1286 HB3 0.02 -0.01 0.13 -0.04 2.70 2.79 3lq8A1 VAL 1287 H -0.05 0.58 -0.43 -0.55 8.24 7.79 3lq8A1 VAL 1287 HA -0.08 0.07 0.77 -0.75 4.13 4.14 3lq8A1 VAL 1287 HB -0.26 0.17 0.02 -0.04 2.12 2.02 3lq8A1 VAL 1287 HG13 -0.32 -0.00 -0.23 -0.04 0.97 0.37 3lq8A1 VAL 1287 HG23 -0.52 -0.03 -0.20 -0.04 0.95 0.16 3lq8A1 ASN 1288 H -0.04 0.10 0.05 -0.55 8.53 8.10 3lq8A1 ASN 1288 HA -0.01 0.21 0.65 -0.75 4.76 4.85 3lq8A1 ASN 1288 HB2 0.02 -0.05 0.09 -0.04 2.88 2.90 3lq8A1 ASN 1288 HB3 0.04 -0.02 0.01 -0.04 2.79 2.77 3lq8A1 ASN 1288 HD21 0.01 0.04 -0.03 -0.04 7.03 7.01 3lq8A1 ASN 1288 HD22 0.01 -0.04 0.01 -0.04 7.74 7.68 3lq8A1 THR 1289 H -0.01 0.24 0.14 -0.55 8.28 8.10 3lq8A1 THR 1289 HA -0.07 0.09 0.36 -0.75 4.39 4.02 3lq8A1 THR 1289 HB 0.04 -0.15 0.12 -0.04 4.32 4.29 3lq8A1 THR 1289 HG23 -0.22 0.01 -0.07 -0.04 1.22 0.90 3lq8A1 PHE 1290 H 0.19 0.08 -0.15 -0.55 8.34 7.90 3lq8A1 PHE 1290 HA -0.03 0.07 0.27 -0.75 4.62 4.17 3lq8A1 PHE 1290 HB2 -0.02 -0.02 0.07 -0.04 3.15 3.13 3lq8A1 PHE 1290 HB3 -0.02 0.02 0.04 -0.04 3.06 3.06 3lq8A1 PHE 1290 HD2 -0.01 -0.01 0.06 -0.04 7.28 7.28 3lq8A1 PHE 1290 HE2 0.00 0.04 0.04 -0.04 7.38 7.41 3lq8A1 PHE 1290 HZ 0.01 0.06 0.04 -0.04 7.32 7.38 3lq8A1 ASP 1291 H 0.01 0.91 -0.21 -0.55 8.40 8.57 3lq8A1 ASP 1291 HA 0.03 0.11 0.55 -0.75 4.63 4.57 3lq8A1 ASP 1291 HB2 -0.03 0.01 0.05 -0.04 2.71 2.71 3lq8A1 ASP 1291 HB3 0.01 -0.02 0.12 -0.04 2.70 2.77 3lq8A1 ILE 1292 H -0.11 0.41 -0.20 -0.55 8.25 7.80 3lq8A1 ILE 1292 HA -0.27 0.01 0.20 -0.75 4.18 3.36 3lq8A1 ILE 1292 HB -0.34 0.06 -0.04 -0.04 1.89 1.54 3lq8A1 ILE 1292 HG12 -0.57 0.06 -0.11 -0.04 1.49 0.83 3lq8A1 ILE 1292 HG13 -0.40 0.00 -0.14 -0.04 1.21 0.62 3lq8A1 ILE 1292 HG23 -0.19 0.04 -0.09 -0.04 0.93 0.64 3lq8A1 ILE 1292 HD13 -1.31 -0.02 -0.05 -0.04 0.88 -0.53 3lq8A1 THR 1293 H -0.08 0.18 -0.24 -0.55 8.28 7.59 3lq8A1 THR 1293 HA -0.10 0.07 0.44 -0.75 4.39 4.06 3lq8A1 THR 1293 HB -0.02 0.00 0.06 -0.04 4.32 4.32 3lq8A1 THR 1293 HG23 -0.05 0.01 -0.12 -0.04 1.22 1.02 3lq8A1 VAL 1294 H -0.00 0.21 -0.08 -0.55 8.24 7.81 3lq8A1 VAL 1294 HA -0.01 0.06 0.46 -0.75 4.13 3.88 3lq8A1 VAL 1294 HB 0.02 0.05 0.10 -0.04 2.12 2.25 3lq8A1 VAL 1294 HG13 -0.00 0.00 -0.04 -0.04 0.97 0.89 3lq8A1 VAL 1294 HG23 -0.00 0.00 0.02 -0.04 0.95 0.93 3lq8A1 TYR 1295 H 0.10 0.38 -0.10 -0.55 8.29 8.12 3lq8A1 TYR 1295 HA -0.05 0.01 0.49 -0.75 4.56 4.25 3lq8A1 TYR 1295 HB2 -0.10 -0.00 0.03 -0.04 3.06 2.95 3lq8A1 TYR 1295 HB3 -0.17 0.20 0.09 -0.04 2.98 3.05 3lq8A1 TYR 1295 HD2 -0.11 0.05 -0.20 -0.04 7.15 6.85 3lq8A1 TYR 1295 HE2 0.04 -0.02 -0.24 -0.04 6.85 6.60 3lq8A1 LEU 1296 H 0.07 0.56 -0.11 -0.55 8.37 8.35 3lq8A1 LEU 1296 HA 0.05 0.21 0.58 -0.75 4.35 4.44 3lq8A1 LEU 1296 HB2 0.00 0.06 0.16 -0.04 1.64 1.82 3lq8A1 LEU 1296 HB3 0.15 -0.05 0.05 -0.04 1.64 1.75 3lq8A1 LEU 1296 HG -0.02 0.08 0.06 -0.04 1.64 1.72 3lq8A1 LEU 1296 HD13 -0.10 -0.03 -0.04 -0.04 0.93 0.71 3lq8A1 LEU 1296 HD23 0.22 0.03 0.04 -0.04 0.89 1.15 3lq8A1 LEU 1297 H -0.01 0.47 -0.06 -0.55 8.37 8.22 3lq8A1 LEU 1297 HA -0.00 0.04 0.53 -0.75 4.35 4.16 3lq8A1 LEU 1297 HB2 -0.02 0.04 0.19 -0.04 1.64 1.81 3lq8A1 LEU 1297 HB3 -0.02 -0.04 0.04 -0.04 1.64 1.59 3lq8A1 LEU 1297 HG -0.02 0.06 0.05 -0.04 1.64 1.69 3lq8A1 LEU 1297 HD13 -0.02 -0.03 -0.05 -0.04 0.93 0.79 3lq8A1 LEU 1297 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.86 3lq8A1 GLN 1298 H -0.06 0.47 -0.24 -0.55 8.47 8.09 3lq8A1 GLN 1298 HA -0.05 0.01 0.52 -0.75 4.36 4.09 3lq8A1 GLN 1298 HB2 -0.16 0.13 0.09 -0.04 2.15 2.18 3lq8A1 GLN 1298 HB3 -0.09 -0.08 0.09 -0.04 2.02 1.90 3lq8A1 GLN 1298 HG2 -0.04 -0.09 0.01 -0.04 2.40 2.24 3lq8A1 GLN 1298 HG3 -0.04 0.39 0.10 -0.04 2.39 2.79 3lq8A1 GLN 1298 HE21 -0.01 -0.05 -0.06 -0.04 6.97 6.81 3lq8A1 GLN 1298 HE22 -0.02 -0.02 -0.04 -0.04 7.69 7.57 3lq8A1 GLY 1299 H -0.06 0.34 -0.48 -0.55 8.43 7.67 3lq8A1 GLY 1299 HA2 -0.03 0.04 0.25 -0.51 4.01 3.76 3lq8A1 GLY 1299 HA3 -0.05 0.06 0.66 -0.51 4.01 4.17 3lq8A1 ARG 1300 H -0.15 0.22 0.16 -0.55 8.46 8.15 3lq8A1 ARG 1300 HA -0.13 0.15 0.81 -0.75 4.34 4.41 3lq8A1 ARG 1300 HB2 -0.98 0.05 -0.09 -0.04 1.90 0.84 3lq8A1 ARG 1300 HB3 -0.58 -0.04 -0.05 -0.04 1.80 1.08 3lq8A1 ARG 1300 HG2 -0.27 0.01 -0.20 -0.04 1.67 1.17 3lq8A1 ARG 1300 HG3 -0.32 -0.02 -0.26 -0.04 1.67 1.03 3lq8A1 ARG 1300 HD2 -1.12 -0.01 -0.00 -0.04 3.22 2.04 3lq8A1 ARG 1300 HD3 -0.67 -0.04 -0.06 -0.04 3.22 2.40 3lq8A1 ARG 1301 H 0.00 0.23 0.14 -0.55 8.46 8.28 3lq8A1 ARG 1301 HA -0.02 0.14 0.71 -0.75 4.34 4.41 3lq8A1 ARG 1301 HB2 0.11 0.00 -0.08 -0.04 1.90 1.90 3lq8A1 ARG 1301 HB3 0.01 0.01 0.03 -0.04 1.80 1.81 3lq8A1 ARG 1301 HG2 0.03 -0.03 -0.53 -0.04 1.67 1.10 3lq8A1 ARG 1301 HG3 0.13 -0.01 -0.12 -0.04 1.67 1.63 3lq8A1 ARG 1301 HD2 -0.11 -0.06 0.02 -0.04 3.22 3.03 3lq8A1 ARG 1301 HD3 -0.03 0.14 0.11 -0.04 3.22 3.41 3lq8A1 LEU 1302 H -0.59 0.13 0.06 -0.55 8.37 7.43 3lq8A1 LEU 1302 HA -0.42 -0.06 0.52 -0.75 4.35 3.64 3lq8A1 LEU 1302 HB2 -0.82 0.01 0.06 -0.04 1.64 0.85 3lq8A1 LEU 1302 HB3 -1.43 0.10 0.03 -0.04 1.64 0.30 3lq8A1 LEU 1302 HG -1.45 -0.01 0.06 -0.04 1.64 0.20 3lq8A1 LEU 1302 HD13 -1.51 0.02 0.02 -0.04 0.93 -0.58 3lq8A1 LEU 1302 HD23 -2.13 0.01 0.04 -0.04 0.89 -1.23 3lq8A1 LEU 1303 H 0.04 0.02 0.15 -0.55 8.37 8.04 3lq8A1 LEU 1303 HA 0.15 0.09 0.54 -0.75 4.35 4.38 3lq8A1 LEU 1303 HB2 0.14 -0.02 -0.04 -0.04 1.64 1.68 3lq8A1 LEU 1303 HB3 0.04 0.02 0.04 -0.04 1.64 1.69 3lq8A1 LEU 1303 HG 0.07 -0.04 0.09 -0.04 1.64 1.73 3lq8A1 LEU 1303 HD13 0.05 -0.01 0.01 -0.04 0.93 0.94 3lq8A1 LEU 1303 HD23 0.07 0.02 -0.01 -0.04 0.89 0.94 3lq8A1 GLN 1304 H -0.26 0.09 0.10 -0.55 8.47 7.85 3lq8A1 GLN 1304 HA -0.58 0.11 0.38 -0.75 4.36 3.53 3lq8A1 GLN 1304 HB2 -1.73 -0.02 0.07 -0.04 2.15 0.43 3lq8A1 GLN 1304 HB3 -0.43 -0.05 0.12 -0.04 2.02 1.61 3lq8A1 GLN 1304 HG2 -0.25 0.21 -0.21 -0.04 2.40 2.11 3lq8A1 GLN 1304 HG3 -0.41 -0.04 -0.03 -0.04 2.39 1.87 3lq8A1 GLN 1304 HE21 0.01 -0.20 -0.06 -0.04 6.97 6.68 3lq8A1 GLN 1304 HE22 -0.03 0.52 -0.13 -0.04 7.69 8.01 3lq8A1 PRO 1305 HA -0.17 0.04 0.48 -0.51 4.44 4.28 3lq8A1 PRO 1305 HB2 -0.20 -0.09 -0.10 -0.04 2.28 1.85 3lq8A1 PRO 1305 HB3 -0.36 0.09 -0.08 -0.04 2.02 1.63 3lq8A1 PRO 1305 HG2 -0.40 -0.00 0.02 -0.04 2.03 1.61 3lq8A1 PRO 1305 HG3 -0.94 0.10 0.03 -0.04 2.03 1.18 3lq8A1 PRO 1305 HD2 -0.02 0.01 0.16 -0.04 3.68 3.78 3lq8A1 PRO 1305 HD3 0.23 0.31 0.27 -0.04 3.65 4.42 3lq8A1 GLU 1306 H -0.22 0.14 0.15 -0.55 8.60 8.13 3lq8A1 GLU 1306 HA -0.26 0.08 0.28 -0.75 4.29 3.63 3lq8A1 GLU 1306 HB2 -0.30 0.01 0.15 -0.04 2.09 1.90 3lq8A1 GLU 1306 HB3 -0.54 -0.00 0.12 -0.04 1.99 1.53 3lq8A1 GLU 1306 HG2 -1.68 0.01 -0.21 -0.04 2.34 0.41 3lq8A1 GLU 1306 HG3 -0.47 -0.00 0.05 -0.04 2.34 1.87 3lq8A1 TYR 1307 H -0.14 0.14 -0.15 -0.55 8.29 7.59 3lq8A1 TYR 1307 HA -0.02 0.30 1.00 -0.75 4.56 5.09 3lq8A1 TYR 1307 HB2 -0.04 0.07 0.11 -0.04 3.06 3.15 3lq8A1 TYR 1307 HB3 0.00 -0.07 0.18 -0.04 2.98 3.05 3lq8A1 TYR 1307 HD2 -0.03 0.05 -0.01 -0.04 7.15 7.13 3lq8A1 TYR 1307 HE2 -0.03 0.01 -0.02 -0.04 6.85 6.77 3lq8A1 CYS 1308 H -0.06 0.45 -0.48 -0.55 8.50 7.86 3lq8A1 CYS 1308 HA 0.05 0.05 0.25 -0.75 4.58 4.18 3lq8A1 CYS 1308 HB2 -0.04 -0.05 0.00 -0.04 2.97 2.85 3lq8A1 CYS 1308 HB3 -0.05 0.16 0.07 -0.04 2.97 3.11 3lq8A1 PRO 1309 HA 0.09 0.10 0.44 -0.51 4.44 4.56 3lq8A1 PRO 1309 HB2 0.14 -0.19 0.00 -0.04 2.28 2.19 3lq8A1 PRO 1309 HB3 0.14 0.07 0.12 -0.04 2.02 2.31 3lq8A1 PRO 1309 HG2 0.27 0.01 0.07 -0.04 2.03 2.33 3lq8A1 PRO 1309 HG3 0.48 0.10 0.10 -0.04 2.03 2.67 3lq8A1 PRO 1309 HD2 0.09 -0.01 0.18 -0.04 3.68 3.90 3lq8A1 PRO 1309 HD3 0.13 0.31 0.29 -0.04 3.65 4.34 3lq8A1 ASP 1310 H 0.06 0.16 0.19 -0.55 8.40 8.25 3lq8A1 ASP 1310 HA 0.11 0.10 0.38 -0.75 4.63 4.47 3lq8A1 ASP 1310 HB2 0.04 0.01 0.15 -0.04 2.71 2.88 3lq8A1 ASP 1310 HB3 0.06 -0.01 0.02 -0.04 2.70 2.73 3lq8A1 PRO 1311 HA 0.03 0.06 0.48 -0.51 4.44 4.50 3lq8A1 PRO 1311 HB2 0.05 0.06 -0.11 -0.04 2.28 2.24 3lq8A1 PRO 1311 HB3 0.03 0.05 0.07 -0.04 2.02 2.12 3lq8A1 PRO 1311 HG2 0.08 0.05 -0.01 -0.04 2.03 2.11 3lq8A1 PRO 1311 HG3 0.04 0.09 0.03 -0.04 2.03 2.15 3lq8A1 PRO 1311 HD2 0.06 -0.00 -0.05 -0.04 3.68 3.65 3lq8A1 PRO 1311 HD3 0.04 0.13 0.10 -0.04 3.65 3.87 3lq8A1 LEU 1312 H 0.08 0.22 -0.31 -0.55 8.37 7.81 3lq8A1 LEU 1312 HA 0.03 0.03 0.61 -0.75 4.35 4.26 3lq8A1 LEU 1312 HB2 0.08 -0.03 0.07 -0.04 1.64 1.71 3lq8A1 LEU 1312 HB3 0.08 0.12 0.03 -0.04 1.64 1.83 3lq8A1 LEU 1312 HG 0.02 0.01 -0.10 -0.04 1.64 1.53 3lq8A1 LEU 1312 HD13 0.04 -0.01 0.04 -0.04 0.93 0.95 3lq8A1 LEU 1312 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 3lq8A1 TYR 1313 H 0.16 0.57 -0.11 -0.55 8.29 8.36 3lq8A1 TYR 1313 HA -0.04 0.04 0.47 -0.75 4.56 4.29 3lq8A1 TYR 1313 HB2 0.03 0.07 -0.01 -0.04 3.06 3.10 3lq8A1 TYR 1313 HB3 0.01 0.08 0.07 -0.04 2.98 3.09 3lq8A1 TYR 1313 HD2 0.08 -0.00 -0.06 -0.04 7.15 7.13 3lq8A1 TYR 1313 HE2 0.21 0.08 -0.18 -0.04 6.85 6.92 3lq8A1 GLU 1314 H 0.03 0.60 -0.08 -0.55 8.60 8.60 3lq8A1 GLU 1314 HA -0.19 0.02 0.46 -0.75 4.29 3.82 3lq8A1 GLU 1314 HB2 -0.03 0.08 0.15 -0.04 2.09 2.26 3lq8A1 GLU 1314 HB3 -0.06 -0.03 0.01 -0.04 1.99 1.87 3lq8A1 GLU 1314 HG2 -0.02 -0.02 0.00 -0.04 2.34 2.26 3lq8A1 GLU 1314 HG3 0.03 0.08 0.02 -0.04 2.34 2.42 3lq8A1 VAL 1315 H -0.08 0.46 -0.24 -0.55 8.24 7.83 3lq8A1 VAL 1315 HA -0.13 -0.01 0.46 -0.75 4.13 3.69 3lq8A1 VAL 1315 HB -0.05 0.13 0.20 -0.04 2.12 2.35 3lq8A1 VAL 1315 HG13 -0.02 -0.02 -0.14 -0.04 0.97 0.76 3lq8A1 VAL 1315 HG23 -0.01 0.02 0.01 -0.04 0.95 0.94 3lq8A1 MET 1316 H -0.30 0.56 -0.12 -0.55 8.47 8.06 3lq8A1 MET 1316 HA -0.80 -0.05 0.39 -0.75 4.52 3.32 3lq8A1 MET 1316 HB2 -0.65 0.13 0.11 -0.04 2.15 1.69 3lq8A1 MET 1316 HB3 -1.62 -0.03 -0.03 -0.04 2.03 0.31 3lq8A1 MET 1316 HG2 -0.21 -0.02 0.05 -0.04 2.63 2.42 3lq8A1 MET 1316 HG3 -0.14 0.22 0.07 -0.04 2.56 2.67 3lq8A1 MET 1316 HE3 0.10 -0.03 -0.31 -0.04 2.10 1.82 3lq8A1 LEU 1317 H -0.64 0.57 -0.17 -0.55 8.37 7.58 3lq8A1 LEU 1317 HA -0.40 0.02 0.34 -0.75 4.35 3.57 3lq8A1 LEU 1317 HB2 -0.31 0.05 0.08 -0.04 1.64 1.43 3lq8A1 LEU 1317 HB3 -0.19 -0.04 -0.05 -0.04 1.64 1.31 3lq8A1 LEU 1317 HG -0.96 0.19 0.00 -0.04 1.64 0.82 3lq8A1 LEU 1317 HD13 -0.29 -0.03 -0.08 -0.04 0.93 0.49 3lq8A1 LEU 1317 HD23 -0.07 -0.00 -0.07 -0.04 0.89 0.70 3lq8A1 LYS 1318 H -0.31 0.54 -0.19 -0.55 8.42 7.91 3lq8A1 LYS 1318 HA -0.08 -0.00 0.44 -0.75 4.32 3.92 3lq8A1 LYS 1318 HB2 -0.16 0.09 0.14 -0.04 1.87 1.90 3lq8A1 LYS 1318 HB3 -0.10 -0.03 0.10 -0.04 1.79 1.72 3lq8A1 LYS 1318 HG2 -0.08 -0.07 0.03 -0.04 1.46 1.30 3lq8A1 LYS 1318 HG3 -0.14 0.47 0.09 -0.04 1.46 1.84 3lq8A1 LYS 1318 HD2 -0.07 -0.05 -0.03 -0.04 1.69 1.49 3lq8A1 LYS 1318 HD3 -0.06 -0.02 0.00 -0.04 1.68 1.56 3lq8A1 LYS 1318 HE2 -0.05 0.01 -0.05 -0.04 2.99 2.86 3lq8A1 LYS 1318 HE3 -0.05 -0.04 -0.11 -0.04 2.99 2.75 3lq8A1 CYS 1319 H -0.49 0.49 -0.18 -0.55 8.50 7.77 3lq8A1 CYS 1319 HA -0.16 -0.04 0.38 -0.75 4.58 4.00 3lq8A1 CYS 1319 HB2 -0.92 0.17 0.17 -0.04 2.97 2.35 3lq8A1 CYS 1319 HB3 -0.24 0.03 0.02 -0.04 2.97 2.74 3lq8A1 TRP 1320 H -0.60 0.33 -0.47 -0.55 7.97 6.69 3lq8A1 TRP 1320 HA -1.31 0.10 0.84 -0.75 4.62 3.51 3lq8A1 TRP 1320 HB2 -0.58 0.05 0.05 -0.04 3.23 2.71 3lq8A1 TRP 1320 HB3 -1.48 -0.07 0.13 -0.04 3.23 1.76 3lq8A1 TRP 1320 HD1 -1.97 -0.01 -0.16 -0.04 7.22 5.04 3lq8A1 TRP 1320 HE1 -0.37 -0.08 -0.09 -0.04 10.20 9.62 3lq8A1 TRP 1320 HE3 -0.32 0.01 -0.10 -0.04 7.59 7.14 3lq8A1 TRP 1320 HZ2 -0.16 0.06 -0.43 -0.04 7.44 6.87 3lq8A1 TRP 1320 HZ3 -0.13 0.12 -0.12 -0.04 7.13 6.95 3lq8A1 TRP 1320 HH2 -0.03 0.00 -0.10 -0.04 7.19 7.03 3lq8A1 HIS 1321 H 0.05 0.35 -0.44 -0.55 8.41 7.83 3lq8A1 HIS 1321 HA 0.04 0.08 0.50 -0.75 4.63 4.49 3lq8A1 HIS 1321 HB2 -0.03 0.17 0.08 -0.04 3.26 3.44 3lq8A1 HIS 1321 HB3 0.04 -0.00 -0.10 -0.04 3.20 3.09 3lq8A1 HIS 1321 HD2 -0.02 0.04 0.00 -0.04 6.97 6.95 3lq8A1 HIS 1321 HE1 0.03 -0.04 0.02 -0.04 7.75 7.71 3lq8A1 PRO 1322 HA 0.32 0.04 0.44 -0.51 4.44 4.73 3lq8A1 PRO 1322 HB2 0.08 -0.04 -0.00 -0.04 2.28 2.28 3lq8A1 PRO 1322 HB3 0.09 0.09 0.11 -0.04 2.02 2.27 3lq8A1 PRO 1322 HG2 -0.12 -0.06 0.06 -0.04 2.03 1.87 3lq8A1 PRO 1322 HG3 -0.11 0.08 0.07 -0.04 2.03 2.03 3lq8A1 PRO 1322 HD2 -0.85 0.06 0.23 -0.04 3.68 3.08 3lq8A1 PRO 1322 HD3 -0.10 0.25 0.19 -0.04 3.65 3.95 3lq8A1 LYS 1323 H 0.99 0.15 -0.32 -0.55 8.42 8.69 3lq8A1 LYS 1323 HA 0.14 0.13 0.83 -0.75 4.32 4.66 3lq8A1 LYS 1323 HB2 0.01 0.02 0.10 -0.04 1.87 1.95 3lq8A1 LYS 1323 HB3 0.04 -0.08 -0.02 -0.04 1.79 1.70 3lq8A1 LYS 1323 HG2 0.30 0.03 -0.05 -0.04 1.46 1.71 3lq8A1 LYS 1323 HG3 0.12 0.02 -0.02 -0.04 1.46 1.54 3lq8A1 LYS 1323 HD2 0.11 0.10 -0.30 -0.04 1.69 1.56 3lq8A1 LYS 1323 HD3 0.09 0.04 -0.10 -0.04 1.68 1.67 3lq8A1 LYS 1323 HE2 0.04 0.02 -0.02 -0.04 2.99 3.00 3lq8A1 LYS 1323 HE3 0.05 -0.07 0.00 -0.04 2.99 2.93 3lq8A1 ALA 1324 H 0.08 0.18 0.12 -0.55 8.40 8.24 3lq8A1 ALA 1324 HA 0.12 0.19 0.21 -0.75 4.34 4.10 3lq8A1 ALA 1324 HB3 0.05 -0.03 0.04 -0.04 1.41 1.44 3lq8A1 GLU 1325 H 0.01 0.02 -0.25 -0.55 8.60 7.83 3lq8A1 GLU 1325 HA -0.02 0.08 0.31 -0.75 4.29 3.91 3lq8A1 GLU 1325 HB2 -0.02 0.03 0.06 -0.04 2.09 2.12 3lq8A1 GLU 1325 HB3 -0.01 -0.05 0.05 -0.04 1.99 1.94 3lq8A1 GLU 1325 HG2 -0.05 0.10 -0.28 -0.04 2.34 2.07 3lq8A1 GLU 1325 HG3 -0.02 0.02 -0.07 -0.04 2.34 2.22 3lq8A1 MET 1326 H -0.13 0.23 -0.33 -0.55 8.47 7.70 3lq8A1 MET 1326 HA -0.16 0.07 0.67 -0.75 4.52 4.34 3lq8A1 MET 1326 HB2 -1.00 0.11 0.04 -0.04 2.15 1.25 3lq8A1 MET 1326 HB3 -0.61 -0.01 0.10 -0.04 2.03 1.47 3lq8A1 MET 1326 HG2 -0.19 -0.13 -0.06 -0.04 2.63 2.21 3lq8A1 MET 1326 HG3 -0.38 -0.03 0.01 -0.04 2.56 2.12 3lq8A1 MET 1326 HE3 -0.09 -0.00 0.01 -0.04 2.10 1.99 3lq8A1 ARG 1327 H -0.06 0.25 -0.22 -0.55 8.46 7.88 3lq8A1 ARG 1327 HA -0.06 0.26 0.64 -0.75 4.34 4.42 3lq8A1 ARG 1327 HB2 -0.01 -0.02 0.12 -0.04 1.90 1.96 3lq8A1 ARG 1327 HB3 -0.04 -0.02 0.04 -0.04 1.80 1.74 3lq8A1 ARG 1327 HG2 0.08 0.13 0.02 -0.04 1.67 1.87 3lq8A1 ARG 1327 HG3 0.10 -0.06 -0.03 -0.04 1.67 1.64 3lq8A1 ARG 1327 HD2 0.17 -0.13 0.11 -0.04 3.22 3.32 3lq8A1 ARG 1327 HD3 0.25 0.22 0.13 -0.04 3.22 3.78 3lq8A1 PRO 1328 HA -0.09 0.04 0.29 -0.51 4.44 4.17 3lq8A1 PRO 1328 HB2 -0.10 -0.02 -0.03 -0.04 2.28 2.09 3lq8A1 PRO 1328 HB3 -0.08 0.01 0.06 -0.04 2.02 1.97 3lq8A1 PRO 1328 HG2 -0.13 -0.01 -0.06 -0.04 2.03 1.79 3lq8A1 PRO 1328 HG3 -0.10 0.05 -0.01 -0.04 2.03 1.93 3lq8A1 PRO 1328 HD2 -0.11 0.12 -0.08 -0.04 3.68 3.57 3lq8A1 PRO 1328 HD3 -0.10 0.16 -0.00 -0.04 3.65 3.67 3lq8A1 SER 1329 H -0.08 0.05 0.17 -0.55 8.46 8.04 3lq8A1 SER 1329 HA -0.18 0.23 0.75 -0.75 4.49 4.54 3lq8A1 SER 1329 HB2 -0.02 -0.02 0.14 -0.04 3.95 4.01 3lq8A1 SER 1329 HB3 -0.05 0.17 0.14 -0.04 3.93 4.15 3lq8A1 PHE 1330 H -0.11 0.22 0.11 -0.55 8.34 8.00 3lq8A1 PHE 1330 HA -0.15 0.12 0.51 -0.75 4.62 4.34 3lq8A1 PHE 1330 HB2 -0.08 0.01 0.06 -0.04 3.15 3.09 3lq8A1 PHE 1330 HB3 -0.15 0.13 0.02 -0.04 3.06 3.02 3lq8A1 PHE 1330 HD2 -0.26 -0.01 -0.00 -0.04 7.28 6.97 3lq8A1 PHE 1330 HE2 -0.28 0.02 -0.05 -0.04 7.38 7.04 3lq8A1 PHE 1330 HZ 0.07 0.05 -0.45 -0.04 7.32 6.95 3lq8A1 SER 1331 H 0.05 0.10 -0.12 -0.55 8.46 7.95 3lq8A1 SER 1331 HA 0.03 0.00 0.52 -0.75 4.49 4.29 3lq8A1 SER 1331 HB2 0.01 0.00 0.08 -0.04 3.95 4.00 3lq8A1 SER 1331 HB3 0.01 0.00 -0.01 -0.04 3.93 3.90 3lq8A1 GLU 1332 H -0.02 0.09 -0.23 -0.55 8.60 7.89 3lq8A1 GLU 1332 HA -0.01 0.08 0.41 -0.75 4.29 4.02 3lq8A1 GLU 1332 HB2 -0.03 -0.02 0.12 -0.04 2.09 2.12 3lq8A1 GLU 1332 HB3 -0.05 0.10 0.14 -0.04 1.99 2.14 3lq8A1 GLU 1332 HG2 -0.02 0.02 -0.25 -0.04 2.34 2.05 3lq8A1 GLU 1332 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.31 3lq8A1 LEU 1333 H -0.05 0.56 -0.11 -0.55 8.37 8.22 3lq8A1 LEU 1333 HA 0.02 0.02 0.41 -0.75 4.35 4.05 3lq8A1 LEU 1333 HB2 -0.05 0.02 0.12 -0.04 1.64 1.69 3lq8A1 LEU 1333 HB3 -0.02 0.00 -0.04 -0.04 1.64 1.55 3lq8A1 LEU 1333 HG -0.12 0.05 -0.09 -0.04 1.64 1.44 3lq8A1 LEU 1333 HD13 -0.32 -0.01 -0.17 -0.04 0.93 0.40 3lq8A1 LEU 1333 HD23 0.08 0.01 -0.05 -0.04 0.89 0.89 3lq8A1 VAL 1334 H 0.01 0.52 -0.23 -0.55 8.24 7.98 3lq8A1 VAL 1334 HA 0.02 0.03 0.34 -0.75 4.13 3.77 3lq8A1 VAL 1334 HB 0.02 0.07 0.15 -0.04 2.12 2.31 3lq8A1 VAL 1334 HG13 0.02 -0.01 -0.12 -0.04 0.97 0.82 3lq8A1 VAL 1334 HG23 -0.00 0.05 -0.13 -0.04 0.95 0.83 3lq8A1 SER 1335 H 0.02 0.39 -0.22 -0.55 8.46 8.10 3lq8A1 SER 1335 HA 0.03 0.03 0.32 -0.75 4.49 4.11 3lq8A1 SER 1335 HB2 0.02 -0.01 0.10 -0.04 3.95 4.02 3lq8A1 SER 1335 HB3 0.01 0.07 0.20 -0.04 3.93 4.17 3lq8A1 ARG 1336 H 0.02 0.66 -0.01 -0.55 8.46 8.58 3lq8A1 ARG 1336 HA 0.04 0.03 0.33 -0.75 4.34 3.99 3lq8A1 ARG 1336 HB2 0.03 0.05 0.09 -0.04 1.90 2.03 3lq8A1 ARG 1336 HB3 0.03 -0.03 -0.02 -0.04 1.80 1.73 3lq8A1 ARG 1336 HG2 0.01 -0.03 -0.00 -0.04 1.67 1.61 3lq8A1 ARG 1336 HG3 0.01 0.06 0.05 -0.04 1.67 1.74 3lq8A1 ARG 1336 HD2 -0.01 -0.00 -0.09 -0.04 3.22 3.07 3lq8A1 ARG 1336 HD3 -0.00 0.00 -0.04 -0.04 3.22 3.14 3lq8A1 ILE 1337 H 0.06 0.67 -0.07 -0.55 8.25 8.35 3lq8A1 ILE 1337 HA 0.09 -0.01 0.53 -0.75 4.18 4.04 3lq8A1 ILE 1337 HB 0.08 0.10 0.09 -0.04 1.89 2.12 3lq8A1 ILE 1337 HG12 0.11 -0.06 0.00 -0.04 1.49 1.50 3lq8A1 ILE 1337 HG13 0.10 0.01 0.08 -0.04 1.21 1.36 3lq8A1 ILE 1337 HG23 0.09 -0.03 -0.06 -0.04 0.93 0.89 3lq8A1 ILE 1337 HD13 0.31 -0.02 -0.10 -0.04 0.88 1.04 3lq8A1 SER 1338 H 0.06 0.57 -0.20 -0.55 8.46 8.35 3lq8A1 SER 1338 HA 0.11 -0.01 0.50 -0.75 4.49 4.33 3lq8A1 SER 1338 HB2 0.06 0.07 0.11 -0.04 3.95 4.15 3lq8A1 SER 1338 HB3 0.08 -0.07 0.03 -0.04 3.93 3.93 3lq8A1 ALA 1339 H 0.08 0.53 -0.11 -0.55 8.40 8.35 3lq8A1 ALA 1339 HA 0.08 0.01 0.43 -0.75 4.34 4.11 3lq8A1 ALA 1339 HB3 0.05 0.02 0.08 -0.04 1.41 1.52 3lq8A1 ILE 1340 H 0.11 0.51 -0.09 -0.55 8.25 8.23 3lq8A1 ILE 1340 HA 0.14 -0.01 0.41 -0.75 4.18 3.97 3lq8A1 ILE 1340 HB 0.14 0.08 0.15 -0.04 1.89 2.22 3lq8A1 ILE 1340 HG12 0.09 -0.08 -0.03 -0.04 1.49 1.43 3lq8A1 ILE 1340 HG13 0.08 0.13 0.05 -0.04 1.21 1.43 3lq8A1 ILE 1340 HG23 0.20 -0.03 -0.10 -0.04 0.93 0.96 3lq8A1 ILE 1340 HD13 0.07 -0.02 -0.22 -0.04 0.88 0.66 3lq8A1 PHE 1341 H 0.28 0.65 -0.10 -0.55 8.34 8.62 3lq8A1 PHE 1341 HA 0.02 -0.05 0.40 -0.75 4.62 4.23 3lq8A1 PHE 1341 HB2 0.00 -0.01 0.05 -0.04 3.15 3.14 3lq8A1 PHE 1341 HB3 0.03 0.14 0.20 -0.04 3.06 3.39 3lq8A1 PHE 1341 HD2 -0.05 -0.01 -0.04 -0.04 7.28 7.14 3lq8A1 PHE 1341 HE2 -0.06 0.04 -0.01 -0.04 7.38 7.30 3lq8A1 PHE 1341 HZ -0.04 -0.01 -0.02 -0.04 7.32 7.20 3lq8A1 SER 1342 H 0.21 0.54 -0.15 -0.55 8.46 8.52 3lq8A1 SER 1342 HA -0.10 0.02 0.49 -0.75 4.49 4.15 3lq8A1 SER 1342 HB2 0.04 -0.09 0.11 -0.04 3.95 3.97 3lq8A1 SER 1342 HB3 0.13 0.08 0.14 -0.04 3.93 4.24 3lq8A1 THR 1343 H 0.11 0.42 -0.52 -0.55 8.28 7.74 3lq8A1 THR 1343 HA -0.05 0.10 0.62 -0.75 4.39 4.31 3lq8A1 THR 1343 HB -0.12 -0.11 0.16 -0.04 4.32 4.21 3lq8A1 THR 1343 HG23 0.02 0.05 0.02 -0.04 1.22 1.27 3lq8A1 PHE 1344 H 0.08 0.39 -0.32 -0.55 8.34 7.94 3lq8A1 PHE 1344 HA -0.09 0.01 0.60 -0.75 4.62 4.39 3lq8A1 PHE 1344 HB2 -0.27 0.30 0.20 -0.04 3.15 3.34 3lq8A1 PHE 1344 HB3 -0.17 -0.15 0.00 -0.04 3.06 2.71 3lq8A1 PHE 1344 HD2 -0.08 0.08 0.04 -0.04 7.28 7.28 3lq8A1 PHE 1344 HE2 -0.02 -0.01 -0.02 -0.04 7.38 7.29 3lq8A1 PHE 1344 HZ 0.00 0.02 0.01 -0.04 7.32 7.31 3lq8A1 ILE 1345 H -0.09 0.11 0.10 -0.55 8.25 7.83 3lq8A1 ILE 1345 HA -0.05 0.18 0.43 -0.75 4.18 3.99 3lq8A1 ILE 1345 HB -0.04 -0.03 0.11 -0.04 1.89 1.89 3lq8A1 ILE 1345 HG12 -0.06 -0.01 0.04 -0.04 1.49 1.42 3lq8A1 ILE 1345 HG13 -0.07 0.07 -0.02 -0.04 1.21 1.16 3lq8A1 ILE 1345 HG23 -0.04 0.00 0.05 -0.04 0.93 0.91 3lq8A1 ILE 1345 HD13 -0.11 0.00 0.08 -0.04 0.88 0.81