============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. PHE 3 1.000 22.990 11.222 28.093 -99.200 -91.000 TYR 11 0.840 41.736 8.762 37.244 -99.200 -91.000 TYR 19 0.840 32.986 7.269 37.884 -99.200 -91.000 PHE 54 1.000 43.865 22.343 32.876 -99.200 -91.000 HIS 58 0.900 47.284 39.048 38.710 -99.200 -91.000 HIS 60 0.900 48.684 42.562 34.371 -99.200 -91.000 PHE 65 1.000 50.662 36.525 22.925 -99.200 -91.000 PHE 75 1.000 59.061 45.835 25.157 -99.200 -91.000 TRP 76 1.040 62.097 41.009 28.437 -99.200 -91.000 TRP6 76 1.020 62.054 41.494 30.758 -99.200 -91.000 TYR 80 0.840 62.636 43.526 35.904 -99.200 -91.000 TYR 92 0.840 50.885 48.185 24.411 -99.200 -91.000 TYR 93 0.840 48.840 50.064 28.811 -99.200 -91.000 HIS 98 0.900 39.050 49.451 20.003 -99.200 -91.000 HIS 104 0.900 49.394 42.829 21.095 -99.200 -91.000 HIS 108 0.900 46.393 36.165 27.766 -99.200 -91.000 HIS 110 0.900 41.787 33.023 18.915 -99.200 -91.000 HIS 115 0.900 48.780 26.054 25.599 -99.200 -91.000 TYR 119 0.840 35.715 28.136 33.773 -99.200 -91.000 HIS 123 0.900 44.340 41.896 37.809 -99.200 -91.000 PHE 156 1.000 46.900 46.952 38.287 -99.200 -91.000 PHE 161 1.000 42.235 53.859 43.208 -99.200 -91.000 PHE 162 1.000 45.085 58.635 48.079 -99.200 -91.000 PHE 202 1.000 37.391 47.077 51.155 -99.200 -91.000 TYR 208 0.840 30.487 52.319 39.346 -99.200 -91.000 TYR 214 0.840 44.379 47.338 46.582 -99.200 -91.000 HIS 215 0.900 48.282 43.640 40.074 -99.200 -91.000 HIS 217 0.900 53.376 43.584 42.348 -99.200 -91.000 TYR 225 0.840 50.066 48.083 58.654 -99.200 -91.000 TYR 239 0.840 32.650 44.490 48.943 -99.200 -91.000 HIS 247 0.900 51.639 39.574 41.644 -99.200 -91.000 TRP 249 1.040 55.619 38.263 44.460 -99.200 -91.000 TRP6 249 1.020 56.399 40.106 43.198 -99.200 -91.000 PHE 251 1.000 50.819 35.924 52.934 -99.200 -91.000 TRP 258 1.040 55.463 39.633 61.665 -99.200 -91.000 TRP6 258 1.020 54.732 41.838 61.221 -99.200 -91.000 TYR 266 0.840 45.944 36.716 55.925 -99.200 -91.000 PHE 273 1.000 45.942 35.535 50.710 -99.200 -91.000 PHE 277 1.000 52.389 29.784 34.981 -99.200 -91.000 PHE 306 1.000 55.110 46.732 28.707 -99.200 -91.000 TRP 307 1.040 55.171 45.184 33.579 -99.200 -91.000 TRP6 307 1.020 56.483 46.222 35.248 -99.200 -91.000 PHE 310 1.000 61.010 33.206 31.171 -99.200 -91.000 TRP 338 1.040 44.756 18.618 38.152 -99.200 -91.000 TRP6 338 1.020 45.947 18.673 36.108 -99.200 -91.000 TYR 355 0.840 36.303 24.462 37.954 -99.200 -91.000 TRP 375 1.040 51.699 8.964 35.533 -99.200 -91.000 TRP6 375 1.020 54.056 8.903 35.372 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qt3A1 LYS 3 HA -0.03 -0.16 0.14 -0.75 4.32 3.51 2qt3A1 LYS 3 HB2 -0.00 0.01 -0.10 -0.04 1.87 1.74 2qt3A1 LYS 3 HB3 0.01 0.03 -0.22 -0.04 1.79 1.56 2qt3A1 LYS 3 HG2 -0.00 -0.01 -0.04 -0.04 1.46 1.37 2qt3A1 LYS 3 HG3 0.01 0.03 -0.11 -0.04 1.46 1.34 2qt3A1 LYS 3 HD2 0.02 -0.05 -0.29 -0.04 1.69 1.34 2qt3A1 LYS 3 HD3 0.00 -0.06 -0.06 -0.04 1.68 1.52 2qt3A1 LYS 3 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.91 2qt3A1 LYS 3 HE3 0.01 0.05 -0.07 -0.04 2.99 2.94 2qt3A1 ASP 4 H -0.11 0.05 0.14 -0.55 8.40 7.93 2qt3A1 ASP 4 HA -0.28 0.08 0.49 -0.75 4.63 4.17 2qt3A1 ASP 4 HB2 -0.41 0.08 0.13 -0.04 2.71 2.47 2qt3A1 ASP 4 HB3 -0.91 -0.00 0.03 -0.04 2.70 1.78 2qt3A1 PHE 5 H -0.01 0.39 0.06 -0.55 8.34 8.23 2qt3A1 PHE 5 HA 0.00 0.20 0.93 -0.75 4.62 5.00 2qt3A1 PHE 5 HB2 0.00 -0.03 -0.09 -0.04 3.15 2.98 2qt3A1 PHE 5 HB3 0.00 0.04 0.05 -0.04 3.06 3.11 2qt3A1 PHE 5 HD2 0.00 0.04 -0.29 -0.04 7.28 6.99 2qt3A1 PHE 5 HE2 0.00 0.08 -0.20 -0.04 7.38 7.23 2qt3A1 PHE 5 HZ 0.00 -0.02 -0.12 -0.04 7.32 7.15 2qt3A1 ASP 6 H 0.16 0.54 0.48 -0.55 8.40 9.03 2qt3A1 ASP 6 HA 0.06 0.08 0.75 -0.75 4.63 4.76 2qt3A1 ASP 6 HB2 0.06 0.06 0.20 -0.04 2.71 3.00 2qt3A1 ASP 6 HB3 0.04 0.06 0.10 -0.04 2.70 2.86 2qt3A1 LEU 7 H 0.10 0.47 0.28 -0.55 8.37 8.68 2qt3A1 LEU 7 HA 0.03 0.17 0.76 -0.75 4.35 4.56 2qt3A1 LEU 7 HB2 0.02 0.14 -0.17 -0.04 1.64 1.58 2qt3A1 LEU 7 HB3 0.01 -0.04 -0.04 -0.04 1.64 1.52 2qt3A1 LEU 7 HG -0.02 -0.04 -0.39 -0.04 1.64 1.15 2qt3A1 LEU 7 HD13 0.00 0.04 -0.11 -0.04 0.93 0.82 2qt3A1 LEU 7 HD23 -0.01 0.01 -0.24 -0.04 0.89 0.60 2qt3A1 ILE 8 H -0.01 0.52 0.26 -0.55 8.25 8.47 2qt3A1 ILE 8 HA -0.14 0.43 1.06 -0.75 4.18 4.78 2qt3A1 ILE 8 HB -0.04 0.01 0.02 -0.04 1.89 1.84 2qt3A1 ILE 8 HG12 -0.48 0.04 -0.01 -0.04 1.49 0.99 2qt3A1 ILE 8 HG13 -0.11 -0.09 -0.48 -0.04 1.21 0.49 2qt3A1 ILE 8 HG23 -0.09 -0.02 -0.28 -0.04 0.93 0.49 2qt3A1 ILE 8 HD13 -0.04 0.00 -0.26 -0.04 0.88 0.54 2qt3A1 ILE 9 H -0.08 0.44 0.26 -0.55 8.25 8.32 2qt3A1 ILE 9 HA -0.02 0.20 0.97 -0.75 4.18 4.58 2qt3A1 ILE 9 HB -0.03 -0.07 0.13 -0.04 1.89 1.89 2qt3A1 ILE 9 HG12 -0.02 0.04 -0.20 -0.04 1.49 1.27 2qt3A1 ILE 9 HG13 -0.04 -0.04 -0.28 -0.04 1.21 0.81 2qt3A1 ILE 9 HG23 -0.00 0.02 -0.15 -0.04 0.93 0.75 2qt3A1 ILE 9 HD13 -0.02 0.00 -0.20 -0.04 0.88 0.62 2qt3A1 ARG 10 H -0.01 0.61 0.33 -0.55 8.46 8.83 2qt3A1 ARG 10 HA -0.01 0.07 0.74 -0.75 4.34 4.39 2qt3A1 ARG 10 HB2 -0.00 -0.05 0.13 -0.04 1.90 1.94 2qt3A1 ARG 10 HB3 -0.00 0.01 0.06 -0.04 1.80 1.82 2qt3A1 ARG 10 HG2 -0.01 0.02 -0.07 -0.04 1.67 1.57 2qt3A1 ARG 10 HG3 -0.00 0.02 -0.04 -0.04 1.67 1.60 2qt3A1 ARG 10 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 2qt3A1 ARG 10 HD3 -0.02 -0.04 -0.12 -0.04 3.22 2.99 2qt3A1 ASN 11 H 0.01 0.16 0.08 -0.55 8.53 8.23 2qt3A1 ASN 11 HA 0.01 0.06 0.28 -0.75 4.76 4.36 2qt3A1 ASN 11 HB2 0.01 -0.13 0.05 -0.04 2.88 2.77 2qt3A1 ASN 11 HB3 0.01 0.04 0.08 -0.04 2.79 2.88 2qt3A1 ASN 11 HD21 -0.00 0.08 -0.07 -0.04 7.03 6.99 2qt3A1 ASN 11 HD22 0.00 -0.09 -0.15 -0.04 7.74 7.45 2qt3A1 ALA 12 H 0.05 0.92 0.17 -0.55 8.40 8.99 2qt3A1 ALA 12 HA 0.06 0.26 0.84 -0.75 4.34 4.75 2qt3A1 ALA 12 HB3 0.04 -0.00 -0.08 -0.04 1.41 1.32 2qt3A1 TYR 13 H 0.17 0.62 -0.04 -0.55 8.29 8.48 2qt3A1 TYR 13 HA 0.03 0.07 0.45 -0.75 4.56 4.35 2qt3A1 TYR 13 HB2 0.00 0.12 -0.09 -0.04 3.06 3.05 2qt3A1 TYR 13 HB3 0.01 0.01 -0.23 -0.04 2.98 2.73 2qt3A1 TYR 13 HD2 -0.01 -0.06 -0.21 -0.04 7.15 6.84 2qt3A1 TYR 13 HE2 -0.02 -0.07 -0.19 -0.04 6.85 6.53 2qt3A1 LEU 14 H -0.24 0.65 0.30 -0.55 8.37 8.53 2qt3A1 LEU 14 HA -0.21 0.23 0.96 -0.75 4.35 4.58 2qt3A1 LEU 14 HB2 -0.02 -0.02 0.19 -0.04 1.64 1.74 2qt3A1 LEU 14 HB3 -0.10 -0.07 0.09 -0.04 1.64 1.52 2qt3A1 LEU 14 HG 0.11 0.17 -0.04 -0.04 1.64 1.85 2qt3A1 LEU 14 HD13 -0.14 0.00 -0.06 -0.04 0.93 0.70 2qt3A1 LEU 14 HD23 -0.03 0.01 -0.21 -0.04 0.89 0.62 2qt3A1 SER 15 H -0.24 0.27 0.19 -0.55 8.46 8.13 2qt3A1 SER 15 HA -0.31 0.09 0.45 -0.75 4.49 3.96 2qt3A1 SER 15 HB2 -0.03 0.01 0.09 -0.04 3.95 3.99 2qt3A1 SER 15 HB3 -0.09 0.00 0.15 -0.04 3.93 3.95 2qt3A1 GLU 16 H -0.05 0.10 -0.06 -0.55 8.60 8.05 2qt3A1 GLU 16 HA 0.02 0.11 0.47 -0.75 4.29 4.13 2qt3A1 GLU 16 HB2 -0.02 -0.01 0.08 -0.04 2.09 2.10 2qt3A1 GLU 16 HB3 0.00 0.08 0.04 -0.04 1.99 2.07 2qt3A1 GLU 16 HG2 0.06 -0.08 0.07 -0.04 2.34 2.35 2qt3A1 GLU 16 HG3 0.04 0.05 0.05 -0.04 2.34 2.44 2qt3A1 LYS 17 H -0.06 0.07 -0.36 -0.55 8.42 7.52 2qt3A1 LYS 17 HA 0.03 0.21 0.80 -0.75 4.32 4.59 2qt3A1 LYS 17 HB2 0.08 0.00 0.01 -0.04 1.87 1.92 2qt3A1 LYS 17 HB3 0.13 0.01 0.05 -0.04 1.79 1.93 2qt3A1 LYS 17 HG2 -0.06 0.06 -0.07 -0.04 1.46 1.34 2qt3A1 LYS 17 HG3 -0.08 -0.12 -0.18 -0.04 1.46 1.04 2qt3A1 LYS 17 HD2 -0.35 -0.01 -0.04 -0.04 1.69 1.25 2qt3A1 LYS 17 HD3 -0.48 -0.01 -0.04 -0.04 1.68 1.11 2qt3A1 LYS 17 HE2 -0.15 0.00 -0.02 -0.04 2.99 2.78 2qt3A1 LYS 17 HE3 -0.14 0.04 -0.01 -0.04 2.99 2.84 2qt3A1 ASP 18 H -0.07 0.09 -0.19 -0.55 8.40 7.69 2qt3A1 ASP 18 HA 0.10 -0.05 0.34 -0.75 4.63 4.27 2qt3A1 ASP 18 HB2 0.09 0.04 -0.02 -0.04 2.71 2.78 2qt3A1 ASP 18 HB3 0.08 0.12 -0.09 -0.04 2.70 2.77 2qt3A1 SER 19 H -0.01 0.30 0.01 -0.55 8.46 8.21 2qt3A1 SER 19 HA 0.12 0.05 0.47 -0.75 4.49 4.38 2qt3A1 SER 19 HB2 0.05 0.24 -0.28 -0.04 3.95 3.92 2qt3A1 SER 19 HB3 -0.12 -0.04 -0.18 -0.04 3.93 3.55 2qt3A1 VAL 20 H -0.13 0.14 0.13 -0.55 8.24 7.83 2qt3A1 VAL 20 HA 0.05 0.21 0.54 -0.75 4.13 4.18 2qt3A1 VAL 20 HB -0.09 -0.00 0.04 -0.04 2.12 2.03 2qt3A1 VAL 20 HG13 0.01 0.01 -0.28 -0.04 0.97 0.67 2qt3A1 VAL 20 HG23 0.06 0.01 -0.06 -0.04 0.95 0.93 2qt3A1 TYR 21 H 0.10 0.55 0.24 -0.55 8.29 8.62 2qt3A1 TYR 21 HA -0.01 0.10 0.60 -0.75 4.56 4.50 2qt3A1 TYR 21 HB2 -0.03 0.05 -0.14 -0.04 3.06 2.89 2qt3A1 TYR 21 HB3 -0.03 -0.02 -0.13 -0.04 2.98 2.76 2qt3A1 TYR 21 HD2 -0.03 -0.07 -0.24 -0.04 7.15 6.77 2qt3A1 TYR 21 HE2 -0.02 -0.03 -0.12 -0.04 6.85 6.64 2qt3A1 ASP 22 H 0.12 0.60 0.17 -0.55 8.40 8.75 2qt3A1 ASP 22 HA 0.00 0.23 0.96 -0.75 4.63 5.08 2qt3A1 ASP 22 HB2 -0.00 0.06 0.11 -0.04 2.71 2.84 2qt3A1 ASP 22 HB3 -0.06 0.04 -0.02 -0.04 2.70 2.61 2qt3A1 ILE 23 H -0.06 0.49 0.28 -0.55 8.25 8.41 2qt3A1 ILE 23 HA -0.09 0.27 1.10 -0.75 4.18 4.70 2qt3A1 ILE 23 HB -0.06 -0.09 0.11 -0.04 1.89 1.80 2qt3A1 ILE 23 HG12 -0.05 0.04 -0.20 -0.04 1.49 1.25 2qt3A1 ILE 23 HG13 -0.01 -0.03 -0.36 -0.04 1.21 0.76 2qt3A1 ILE 23 HG23 -0.07 0.01 -0.21 -0.04 0.93 0.62 2qt3A1 ILE 23 HD13 -0.03 0.00 -0.15 -0.04 0.88 0.66 2qt3A1 GLY 24 H -0.19 0.78 0.33 -0.55 8.43 8.81 2qt3A1 GLY 24 HA2 -0.61 0.21 0.94 -0.51 4.01 4.03 2qt3A1 GLY 24 HA3 -0.81 -0.01 0.31 -0.51 4.01 2.99 2qt3A1 ILE 25 H -0.12 0.69 0.40 -0.55 8.25 8.67 2qt3A1 ILE 25 HA 0.04 0.20 1.21 -0.75 4.18 4.87 2qt3A1 ILE 25 HB -0.00 -0.01 0.05 -0.04 1.89 1.89 2qt3A1 ILE 25 HG12 -0.02 0.04 -0.27 -0.04 1.49 1.20 2qt3A1 ILE 25 HG13 -0.06 -0.14 -0.62 -0.04 1.21 0.35 2qt3A1 ILE 25 HG23 0.02 0.04 -0.30 -0.04 0.93 0.64 2qt3A1 ILE 25 HD13 -0.03 -0.01 -0.25 -0.04 0.88 0.54 2qt3A1 VAL 26 H 0.08 0.64 0.25 -0.55 8.24 8.66 2qt3A1 VAL 26 HA 0.09 -0.03 0.91 -0.75 4.13 4.35 2qt3A1 VAL 26 HB 0.07 0.00 0.09 -0.04 2.12 2.23 2qt3A1 VAL 26 HG13 0.02 0.00 -0.06 -0.04 0.97 0.90 2qt3A1 VAL 26 HG23 0.13 -0.02 -0.06 -0.04 0.95 0.96 2qt3A1 GLY 27 H 0.03 0.12 0.13 -0.55 8.43 8.17 2qt3A1 GLY 27 HA2 0.02 0.08 0.35 -0.51 4.01 3.95 2qt3A1 GLY 27 HA3 0.02 -0.00 0.46 -0.51 4.01 3.98 2qt3A1 ASP 28 H 0.02 0.13 0.19 -0.55 8.40 8.19 2qt3A1 ASP 28 HA 0.01 0.14 0.40 -0.75 4.63 4.42 2qt3A1 ASP 28 HB2 0.01 -0.07 0.19 -0.04 2.71 2.80 2qt3A1 ASP 28 HB3 0.01 0.08 0.06 -0.04 2.70 2.81 2qt3A1 ARG 29 H 0.02 0.49 -0.09 -0.55 8.46 8.32 2qt3A1 ARG 29 HA 0.01 0.23 0.96 -0.75 4.34 4.78 2qt3A1 ARG 29 HB2 0.02 -0.02 -0.02 -0.04 1.90 1.84 2qt3A1 ARG 29 HB3 0.01 0.12 -0.14 -0.04 1.80 1.75 2qt3A1 ARG 29 HG2 0.02 -0.21 -0.41 -0.04 1.67 1.02 2qt3A1 ARG 29 HG3 0.02 -0.01 -0.08 -0.04 1.67 1.55 2qt3A1 ARG 29 HD2 0.01 0.33 -0.10 -0.04 3.22 3.41 2qt3A1 ARG 29 HD3 0.01 -0.02 -0.41 -0.04 3.22 2.76 2qt3A1 ILE 30 H -0.00 1.03 0.21 -0.55 8.25 8.93 2qt3A1 ILE 30 HA -0.01 0.10 0.68 -0.75 4.18 4.20 2qt3A1 ILE 30 HB -0.03 0.16 0.12 -0.04 1.89 2.10 2qt3A1 ILE 30 HG12 -0.04 -0.08 -0.18 -0.04 1.49 1.15 2qt3A1 ILE 30 HG13 -0.03 0.06 -0.35 -0.04 1.21 0.85 2qt3A1 ILE 30 HG23 -0.05 -0.06 -0.31 -0.04 0.93 0.47 2qt3A1 ILE 30 HD13 -0.06 -0.00 -0.09 -0.04 0.88 0.69 2qt3A1 ILE 31 H 0.03 0.71 0.40 -0.55 8.25 8.84 2qt3A1 ILE 31 HA 0.03 0.14 1.12 -0.75 4.18 4.71 2qt3A1 ILE 31 HB 0.09 -0.01 0.11 -0.04 1.89 2.04 2qt3A1 ILE 31 HG12 0.22 0.01 -0.13 -0.04 1.49 1.55 2qt3A1 ILE 31 HG13 0.32 -0.01 -0.27 -0.04 1.21 1.21 2qt3A1 ILE 31 HG23 0.06 0.02 -0.22 -0.04 0.93 0.74 2qt3A1 ILE 31 HD13 0.19 0.01 -0.09 -0.04 0.88 0.95 2qt3A1 LYS 32 H -0.01 0.29 0.25 -0.55 8.42 8.40 2qt3A1 LYS 32 HA 0.02 0.12 0.63 -0.75 4.32 4.33 2qt3A1 LYS 32 HB2 0.19 0.15 -0.30 -0.04 1.87 1.87 2qt3A1 LYS 32 HB3 -0.02 -0.08 -0.02 -0.04 1.79 1.63 2qt3A1 LYS 32 HG2 0.02 -0.08 -0.18 -0.04 1.46 1.18 2qt3A1 LYS 32 HG3 0.07 0.05 0.05 -0.04 1.46 1.59 2qt3A1 LYS 32 HD2 0.27 0.06 -0.05 -0.04 1.69 1.93 2qt3A1 LYS 32 HD3 0.30 -0.01 -0.09 -0.04 1.68 1.84 2qt3A1 LYS 32 HE2 0.08 -0.08 -0.05 -0.04 2.99 2.90 2qt3A1 LYS 32 HE3 0.09 0.03 -0.02 -0.04 2.99 3.05 2qt3A1 ILE 33 H -0.03 0.26 0.07 -0.55 8.25 8.00 2qt3A1 ILE 33 HA -0.06 0.36 0.94 -0.75 4.18 4.66 2qt3A1 ILE 33 HB -0.15 -0.02 0.11 -0.04 1.89 1.79 2qt3A1 ILE 33 HG12 -0.10 0.09 -0.09 -0.04 1.49 1.36 2qt3A1 ILE 33 HG13 -0.08 -0.18 -0.69 -0.04 1.21 0.23 2qt3A1 ILE 33 HG23 -0.32 0.02 -0.15 -0.04 0.93 0.44 2qt3A1 ILE 33 HD13 -0.12 -0.01 -0.24 -0.04 0.88 0.46 2qt3A1 GLU 34 H 0.03 0.42 0.19 -0.55 8.60 8.69 2qt3A1 GLU 34 HA 0.16 0.20 0.76 -0.75 4.29 4.66 2qt3A1 GLU 34 HB2 0.04 -0.03 -0.17 -0.04 2.09 1.89 2qt3A1 GLU 34 HB3 0.07 -0.05 -0.11 -0.04 1.99 1.86 2qt3A1 GLU 34 HG2 0.06 0.05 0.09 -0.04 2.34 2.49 2qt3A1 GLU 34 HG3 0.03 0.00 -0.34 -0.04 2.34 1.99 2qt3A1 ALA 35 H 0.17 0.23 0.16 -0.55 8.40 8.40 2qt3A1 ALA 35 HA -0.02 0.12 0.46 -0.75 4.34 4.14 2qt3A1 ALA 35 HB3 -0.04 0.02 0.12 -0.04 1.41 1.48 2qt3A1 LYS 36 H 0.05 0.07 -0.59 -0.55 8.42 7.38 2qt3A1 LYS 36 HA 0.01 0.07 0.53 -0.75 4.32 4.18 2qt3A1 LYS 36 HB2 0.01 0.10 -0.09 -0.04 1.87 1.85 2qt3A1 LYS 36 HB3 0.02 -0.05 -0.03 -0.04 1.79 1.69 2qt3A1 LYS 36 HG2 0.01 -0.01 -0.09 -0.04 1.46 1.33 2qt3A1 LYS 36 HG3 0.02 -0.03 -0.33 -0.04 1.46 1.08 2qt3A1 LYS 36 HD2 0.01 0.02 -0.07 -0.04 1.69 1.60 2qt3A1 LYS 36 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 2qt3A1 LYS 36 HE2 0.01 -0.03 -0.09 -0.04 2.99 2.84 2qt3A1 LYS 36 HE3 0.02 0.01 -0.24 -0.04 2.99 2.75 2qt3A1 ILE 37 H 0.00 0.16 0.01 -0.55 8.25 7.87 2qt3A1 ILE 37 HA 0.05 0.11 0.78 -0.75 4.18 4.36 2qt3A1 ILE 37 HB 0.04 0.13 -0.09 -0.04 1.89 1.92 2qt3A1 ILE 37 HG12 -0.06 -0.09 -0.01 -0.04 1.49 1.29 2qt3A1 ILE 37 HG13 -0.04 0.08 -0.17 -0.04 1.21 1.04 2qt3A1 ILE 37 HG23 -0.03 0.02 -0.16 -0.04 0.93 0.72 2qt3A1 ILE 37 HD13 -0.44 0.00 -0.30 -0.04 0.88 0.09 2qt3A1 GLU 38 H 0.08 0.11 0.14 -0.55 8.60 8.39 2qt3A1 GLU 38 HA 0.06 0.13 0.61 -0.75 4.29 4.34 2qt3A1 GLU 38 HB2 0.06 -0.00 0.05 -0.04 2.09 2.16 2qt3A1 GLU 38 HB3 0.05 -0.02 0.04 -0.04 1.99 2.02 2qt3A1 GLU 38 HG2 0.04 0.02 -0.01 -0.04 2.34 2.35 2qt3A1 GLU 38 HG3 0.03 0.00 -0.00 -0.04 2.34 2.33 2qt3A1 GLY 39 H 0.07 0.11 0.08 -0.55 8.43 8.14 2qt3A1 GLY 39 HA2 0.04 -0.03 0.33 -0.51 4.01 3.83 2qt3A1 GLY 39 HA3 0.14 0.25 0.83 -0.51 4.01 4.71 2qt3A1 THR 40 H 0.01 0.07 0.17 -0.55 8.28 7.99 2qt3A1 THR 40 HA 0.06 0.16 0.66 -0.75 4.39 4.51 2qt3A1 THR 40 HB 0.02 0.12 0.06 -0.04 4.32 4.48 2qt3A1 THR 40 HG23 0.01 0.01 0.02 -0.04 1.22 1.22 2qt3A1 VAL 41 H 0.06 0.29 0.18 -0.55 8.24 8.22 2qt3A1 VAL 41 HA 0.12 0.29 0.74 -0.75 4.13 4.53 2qt3A1 VAL 41 HB 0.22 0.02 -0.38 -0.04 2.12 1.94 2qt3A1 VAL 41 HG13 0.06 -0.00 -0.24 -0.04 0.97 0.74 2qt3A1 VAL 41 HG23 0.09 -0.03 -0.36 -0.04 0.95 0.60 2qt3A1 LYS 42 H 0.07 0.34 0.08 -0.55 8.42 8.35 2qt3A1 LYS 42 HA 0.03 0.07 0.65 -0.75 4.32 4.31 2qt3A1 LYS 42 HB2 0.03 0.22 0.30 -0.04 1.87 2.38 2qt3A1 LYS 42 HB3 0.02 -0.04 0.12 -0.04 1.79 1.85 2qt3A1 LYS 42 HG2 0.02 -0.03 0.03 -0.04 1.46 1.43 2qt3A1 LYS 42 HG3 0.04 0.11 0.15 -0.04 1.46 1.71 2qt3A1 LYS 42 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 2qt3A1 LYS 42 HD3 0.03 -0.01 0.20 -0.04 1.68 1.86 2qt3A1 LYS 42 HE2 0.02 0.01 0.07 -0.04 2.99 3.04 2qt3A1 LYS 42 HE3 0.01 -0.02 0.04 -0.04 2.99 2.98 2qt3A1 ASP 43 H 0.03 0.28 0.14 -0.55 8.40 8.30 2qt3A1 ASP 43 HA 0.01 0.17 0.92 -0.75 4.63 4.99 2qt3A1 ASP 43 HB2 0.01 0.04 0.14 -0.04 2.71 2.86 2qt3A1 ASP 43 HB3 0.01 0.01 0.03 -0.04 2.70 2.71 2qt3A1 GLU 44 H 0.01 0.24 0.19 -0.55 8.60 8.49 2qt3A1 GLU 44 HA -0.00 0.32 1.05 -0.75 4.29 4.91 2qt3A1 GLU 44 HB2 0.01 -0.01 0.01 -0.04 2.09 2.06 2qt3A1 GLU 44 HB3 0.00 -0.04 -0.10 -0.04 1.99 1.82 2qt3A1 GLU 44 HG2 0.00 0.03 -0.03 -0.04 2.34 2.31 2qt3A1 GLU 44 HG3 0.02 0.01 -0.35 -0.04 2.34 1.97 2qt3A1 ILE 45 H -0.01 0.48 0.35 -0.55 8.25 8.52 2qt3A1 ILE 45 HA 0.00 0.17 0.84 -0.75 4.18 4.44 2qt3A1 ILE 45 HB -0.00 -0.05 0.06 -0.04 1.89 1.86 2qt3A1 ILE 45 HG12 -0.00 -0.05 -0.45 -0.04 1.49 0.95 2qt3A1 ILE 45 HG13 -0.00 -0.00 -0.16 -0.04 1.21 1.01 2qt3A1 ILE 45 HG23 0.00 0.00 -0.20 -0.04 0.93 0.70 2qt3A1 ILE 45 HD13 0.00 0.09 0.00 -0.04 0.88 0.93 2qt3A1 ASP 46 H 0.00 0.25 0.10 -0.55 8.40 8.20 2qt3A1 ASP 46 HA 0.00 0.10 0.96 -0.75 4.63 4.94 2qt3A1 ASP 46 HB2 0.00 0.02 0.04 -0.04 2.71 2.73 2qt3A1 ASP 46 HB3 0.00 0.06 0.17 -0.04 2.70 2.90 2qt3A1 ALA 47 H 0.01 0.59 0.19 -0.55 8.40 8.64 2qt3A1 ALA 47 HA 0.02 0.09 0.46 -0.75 4.34 4.15 2qt3A1 ALA 47 HB3 0.03 0.11 0.02 -0.04 1.41 1.53 2qt3A1 LYS 48 H 0.01 -0.02 -0.34 -0.55 8.42 7.52 2qt3A1 LYS 48 HA -0.00 -0.03 0.25 -0.75 4.32 3.78 2qt3A1 LYS 48 HB2 -0.00 0.17 -0.13 -0.04 1.87 1.86 2qt3A1 LYS 48 HB3 -0.01 -0.03 0.16 -0.04 1.79 1.88 2qt3A1 LYS 48 HG2 -0.00 -0.05 -0.02 -0.04 1.46 1.34 2qt3A1 LYS 48 HG3 0.00 0.16 -0.25 -0.04 1.46 1.32 2qt3A1 LYS 48 HD2 -0.00 0.05 -0.06 -0.04 1.69 1.63 2qt3A1 LYS 48 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 2qt3A1 LYS 48 HE2 -0.00 0.04 0.00 -0.04 2.99 3.00 2qt3A1 LYS 48 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2qt3A1 GLY 49 H 0.02 0.38 -0.15 -0.55 8.43 8.13 2qt3A1 GLY 49 HA2 0.03 -0.07 0.23 -0.51 4.01 3.68 2qt3A1 GLY 49 HA3 -0.00 0.05 0.52 -0.51 4.01 4.06 2qt3A1 ASN 50 H 0.03 0.56 -0.34 -0.55 8.53 8.24 2qt3A1 ASN 50 HA 0.03 0.01 0.54 -0.75 4.76 4.58 2qt3A1 ASN 50 HB2 0.04 0.21 0.17 -0.04 2.88 3.25 2qt3A1 ASN 50 HB3 0.05 0.06 0.09 -0.04 2.79 2.95 2qt3A1 ASN 50 HD21 -0.01 -0.08 -0.09 -0.04 7.03 6.81 2qt3A1 ASN 50 HD22 0.01 0.11 0.02 -0.04 7.74 7.84 2qt3A1 LEU 51 H 0.10 0.59 0.29 -0.55 8.37 8.80 2qt3A1 LEU 51 HA 0.21 0.19 0.52 -0.75 4.35 4.52 2qt3A1 LEU 51 HB2 0.15 -0.03 -0.25 -0.04 1.64 1.48 2qt3A1 LEU 51 HB3 0.09 -0.05 -0.05 -0.04 1.64 1.60 2qt3A1 LEU 51 HG 0.15 0.03 -0.44 -0.04 1.64 1.34 2qt3A1 LEU 51 HD13 0.04 0.06 0.04 -0.04 0.93 1.03 2qt3A1 LEU 51 HD23 -0.18 -0.07 -0.28 -0.04 0.89 0.31 2qt3A1 VAL 52 H 0.06 0.55 0.30 -0.55 8.24 8.61 2qt3A1 VAL 52 HA 0.07 0.24 1.01 -0.75 4.13 4.70 2qt3A1 VAL 52 HB 0.02 -0.04 0.02 -0.04 2.12 2.09 2qt3A1 VAL 52 HG13 0.00 -0.01 -0.20 -0.04 0.97 0.73 2qt3A1 VAL 52 HG23 0.04 0.03 -0.12 -0.04 0.95 0.86 2qt3A1 SER 53 H 0.06 0.57 0.31 -0.55 8.46 8.85 2qt3A1 SER 53 HA 0.06 0.14 1.02 -0.75 4.49 4.95 2qt3A1 SER 53 HB2 0.31 0.00 0.15 -0.04 3.95 4.37 2qt3A1 SER 53 HB3 0.40 -0.12 -0.13 -0.04 3.93 4.04 2qt3A1 PRO 54 HA -0.18 0.30 0.64 -0.51 4.44 4.69 2qt3A1 PRO 54 HB2 -0.89 0.13 0.07 -0.04 2.28 1.55 2qt3A1 PRO 54 HB3 -0.48 -0.08 0.11 -0.04 2.02 1.53 2qt3A1 PRO 54 HG2 0.04 0.08 -0.01 -0.04 2.03 2.10 2qt3A1 PRO 54 HG3 -0.10 -0.03 0.07 -0.04 2.03 1.93 2qt3A1 PRO 54 HD2 0.12 0.04 0.26 -0.04 3.68 4.06 2qt3A1 PRO 54 HD3 -0.04 0.05 0.21 -0.04 3.65 3.83 2qt3A1 GLY 55 H -0.02 0.24 0.12 -0.55 8.43 8.22 2qt3A1 GLY 55 HA2 -0.21 0.12 0.38 -0.51 4.01 3.79 2qt3A1 GLY 55 HA3 0.06 -0.01 0.29 -0.51 4.01 3.84 2qt3A1 PHE 56 H -0.21 0.52 0.29 -0.55 8.34 8.38 2qt3A1 PHE 56 HA 0.04 0.21 0.60 -0.75 4.62 4.71 2qt3A1 PHE 56 HB2 0.04 -0.08 -0.12 -0.04 3.15 2.94 2qt3A1 PHE 56 HB3 -0.04 -0.04 0.04 -0.04 3.06 2.98 2qt3A1 PHE 56 HD2 -0.14 0.07 -0.10 -0.04 7.28 7.06 2qt3A1 PHE 56 HE2 -0.37 0.00 -0.03 -0.04 7.38 6.94 2qt3A1 PHE 56 HZ 0.29 -0.07 -0.07 -0.04 7.32 7.43 2qt3A1 VAL 57 H 0.17 0.58 0.26 -0.55 8.24 8.70 2qt3A1 VAL 57 HA 0.21 0.29 1.04 -0.75 4.13 4.92 2qt3A1 VAL 57 HB -0.04 -0.04 0.06 -0.04 2.12 2.06 2qt3A1 VAL 57 HG13 -0.02 -0.01 -0.41 -0.04 0.97 0.50 2qt3A1 VAL 57 HG23 -0.12 0.02 -0.23 -0.04 0.95 0.58 2qt3A1 ASP 58 H 0.13 0.64 0.20 -0.55 8.40 8.82 2qt3A1 ASP 58 HA 0.09 0.09 0.77 -0.75 4.63 4.83 2qt3A1 ASP 58 HB2 0.14 0.08 0.05 -0.04 2.71 2.94 2qt3A1 ASP 58 HB3 0.12 0.02 0.22 -0.04 2.70 3.03 2qt3A1 ALA 59 H 0.04 0.65 0.17 -0.55 8.40 8.71 2qt3A1 ALA 59 HA 0.00 0.08 0.32 -0.75 4.34 3.98 2qt3A1 ALA 59 HB3 -0.01 0.03 -0.01 -0.04 1.41 1.37 2qt3A1 HIS 60 H 0.06 -0.00 -0.51 -0.55 8.41 7.41 2qt3A1 HIS 60 HA -0.04 0.32 0.57 -0.75 4.63 4.72 2qt3A1 HIS 60 HB2 -0.16 0.21 -0.43 -0.04 3.26 2.84 2qt3A1 HIS 60 HB3 -0.17 -0.18 -0.19 -0.04 3.20 2.62 2qt3A1 HIS 60 HD2 -0.21 -0.14 -0.50 -0.04 6.97 6.07 2qt3A1 HIS 60 HE1 -1.81 -0.03 -0.19 -0.04 7.75 5.68 2qt3A1 THR 61 H -0.14 0.66 0.31 -0.55 8.28 8.57 2qt3A1 THR 61 HA 0.07 0.16 0.73 -0.75 4.39 4.59 2qt3A1 THR 61 HB 0.03 -0.05 -0.03 -0.04 4.32 4.23 2qt3A1 THR 61 HG23 0.15 0.02 -0.25 -0.04 1.22 1.10 2qt3A1 HIS 62 H 0.12 0.27 -0.18 -0.55 8.41 8.08 2qt3A1 HIS 62 HA 0.04 0.31 0.80 -0.75 4.63 5.03 2qt3A1 HIS 62 HB2 0.07 -0.04 0.02 -0.04 3.26 3.27 2qt3A1 HIS 62 HB3 0.11 -0.03 0.10 -0.04 3.20 3.34 2qt3A1 HIS 62 HD2 0.10 -0.11 -0.29 -0.04 6.97 6.63 2qt3A1 HIS 62 HE1 -0.30 0.00 -0.15 -0.04 7.75 7.26 2qt3A1 MET 63 H -0.12 0.20 -0.14 -0.55 8.47 7.86 2qt3A1 MET 63 HA -0.16 0.08 0.30 -0.75 4.52 3.98 2qt3A1 MET 63 HB2 -0.09 0.01 -0.01 -0.04 2.15 2.01 2qt3A1 MET 63 HB3 -0.13 0.11 0.00 -0.04 2.03 1.97 2qt3A1 MET 63 HG2 -1.17 0.04 -0.08 -0.04 2.63 1.38 2qt3A1 MET 63 HG3 -0.36 -0.16 -0.09 -0.04 2.56 1.90 2qt3A1 MET 63 HE3 -0.02 0.03 -0.13 -0.04 2.10 1.95 2qt3A1 ASP 64 H 0.11 0.06 -0.26 -0.55 8.40 7.77 2qt3A1 ASP 64 HA 0.18 0.18 0.32 -0.75 4.63 4.56 2qt3A1 ASP 64 HB2 0.30 0.03 0.04 -0.04 2.71 3.04 2qt3A1 ASP 64 HB3 0.16 0.03 0.04 -0.04 2.70 2.90 2qt3A1 LYS 65 H 0.17 0.19 -0.27 -0.55 8.42 7.95 2qt3A1 LYS 65 HA -0.09 0.27 0.88 -0.75 4.32 4.64 2qt3A1 LYS 65 HB2 -0.32 -0.03 0.12 -0.04 1.87 1.60 2qt3A1 LYS 65 HB3 0.17 -0.04 -0.04 -0.04 1.79 1.83 2qt3A1 LYS 65 HG2 0.17 -0.01 0.00 -0.04 1.46 1.59 2qt3A1 LYS 65 HG3 -0.09 0.02 -0.22 -0.04 1.46 1.12 2qt3A1 LYS 65 HD2 0.01 -0.06 -0.06 -0.04 1.69 1.53 2qt3A1 LYS 65 HD3 -0.12 -0.02 -0.04 -0.04 1.68 1.46 2qt3A1 LYS 65 HE2 0.63 0.04 -0.04 -0.04 2.99 3.58 2qt3A1 LYS 65 HE3 0.36 -0.02 -0.04 -0.04 2.99 3.25 2qt3A1 SER 66 H 0.08 0.26 -0.22 -0.55 8.46 8.04 2qt3A1 SER 66 HA -0.15 0.02 0.43 -0.75 4.49 4.04 2qt3A1 SER 66 HB2 -0.14 0.04 0.09 -0.04 3.95 3.90 2qt3A1 SER 66 HB3 0.22 -0.14 0.06 -0.04 3.93 4.03 2qt3A1 PHE 67 H -0.44 0.54 0.28 -0.55 8.34 8.17 2qt3A1 PHE 67 HA -0.06 0.02 0.46 -0.75 4.62 4.28 2qt3A1 PHE 67 HB2 -0.29 0.24 -0.08 -0.04 3.15 2.98 2qt3A1 PHE 67 HB3 -0.05 -0.04 0.18 -0.04 3.06 3.11 2qt3A1 PHE 67 HD2 0.03 0.03 -0.15 -0.04 7.28 7.14 2qt3A1 PHE 67 HE2 0.03 -0.03 -0.12 -0.04 7.38 7.23 2qt3A1 PHE 67 HZ -0.02 0.02 -0.17 -0.04 7.32 7.11 2qt3A1 THR 68 H -0.20 0.18 -0.27 -0.55 8.28 7.44 2qt3A1 THR 68 HA 0.02 0.14 0.51 -0.75 4.39 4.31 2qt3A1 THR 68 HB 0.17 -0.07 0.08 -0.04 4.32 4.46 2qt3A1 THR 68 HG23 -0.56 0.02 -0.06 -0.04 1.22 0.59 2qt3A1 SER 69 H 0.09 0.52 -0.16 -0.55 8.46 8.37 2qt3A1 SER 69 HA 0.04 0.08 0.53 -0.75 4.49 4.38 2qt3A1 SER 69 HB2 0.29 0.05 0.02 -0.04 3.95 4.27 2qt3A1 SER 69 HB3 0.39 -0.07 -0.34 -0.04 3.93 3.86 2qt3A1 THR 70 H 0.09 0.29 -0.40 -0.55 8.28 7.71 2qt3A1 THR 70 HA 0.05 0.08 0.55 -0.75 4.39 4.31 2qt3A1 THR 70 HB 0.11 -0.05 0.07 -0.04 4.32 4.40 2qt3A1 THR 70 HG23 0.19 -0.02 0.02 -0.04 1.22 1.36 2qt3A1 GLY 71 H 0.04 0.17 0.09 -0.55 8.43 8.18 2qt3A1 GLY 71 HA2 0.03 -0.00 0.32 -0.51 4.01 3.85 2qt3A1 GLY 71 HA3 0.02 0.22 0.86 -0.51 4.01 4.60 2qt3A1 GLU 72 H -0.01 0.19 -0.06 -0.55 8.60 8.18 2qt3A1 GLU 72 HA -0.01 0.21 0.93 -0.75 4.29 4.67 2qt3A1 GLU 72 HB2 -0.03 0.36 0.03 -0.04 2.09 2.40 2qt3A1 GLU 72 HB3 -0.02 -0.16 0.14 -0.04 1.99 1.91 2qt3A1 GLU 72 HG2 -0.04 -0.05 -0.27 -0.04 2.34 1.95 2qt3A1 GLU 72 HG3 -0.08 -0.01 -0.06 -0.04 2.34 2.15 2qt3A1 ARG 73 H -0.01 0.10 0.14 -0.55 8.46 8.14 2qt3A1 ARG 73 HA 0.00 0.07 0.39 -0.75 4.34 4.05 2qt3A1 ARG 73 HB2 -0.00 0.00 0.13 -0.04 1.90 1.99 2qt3A1 ARG 73 HB3 -0.00 -0.05 0.11 -0.04 1.80 1.82 2qt3A1 ARG 73 HG2 0.00 -0.02 -0.01 -0.04 1.67 1.60 2qt3A1 ARG 73 HG3 0.00 0.02 -0.17 -0.04 1.67 1.49 2qt3A1 ARG 73 HD2 0.00 -0.01 0.01 -0.04 3.22 3.19 2qt3A1 ARG 73 HD3 0.00 0.04 0.09 -0.04 3.22 3.32 2qt3A1 LEU 74 H -0.01 0.01 -0.16 -0.55 8.37 7.67 2qt3A1 LEU 74 HA 0.00 0.24 0.82 -0.75 4.35 4.66 2qt3A1 LEU 74 HB2 -0.00 -0.07 -0.07 -0.04 1.64 1.45 2qt3A1 LEU 74 HB3 0.02 0.10 -0.01 -0.04 1.64 1.71 2qt3A1 LEU 74 HG 0.00 -0.10 -0.14 -0.04 1.64 1.36 2qt3A1 LEU 74 HD13 0.01 -0.00 -0.05 -0.04 0.93 0.85 2qt3A1 LEU 74 HD23 0.00 0.04 -0.07 -0.04 0.89 0.82 2qt3A1 PRO 75 HA 0.03 0.19 0.46 -0.51 4.44 4.62 2qt3A1 PRO 75 HB2 0.18 -0.06 0.02 -0.04 2.28 2.38 2qt3A1 PRO 75 HB3 0.10 0.05 0.05 -0.04 2.02 2.18 2qt3A1 PRO 75 HG2 -0.10 0.01 0.04 -0.04 2.03 1.94 2qt3A1 PRO 75 HG3 -0.03 0.08 0.02 -0.04 2.03 2.06 2qt3A1 PRO 75 HD2 0.01 0.06 0.15 -0.04 3.68 3.85 2qt3A1 PRO 75 HD3 -0.01 0.19 0.17 -0.04 3.65 3.96 2qt3A1 LYS 76 H -0.07 0.64 0.31 -0.55 8.42 8.75 2qt3A1 LYS 76 HA -0.21 0.02 0.47 -0.75 4.32 3.84 2qt3A1 LYS 76 HB2 -0.86 0.02 0.07 -0.04 1.87 1.07 2qt3A1 LYS 76 HB3 -0.95 -0.10 0.07 -0.04 1.79 0.77 2qt3A1 LYS 76 HG2 -0.22 -0.08 -0.01 -0.04 1.46 1.11 2qt3A1 LYS 76 HG3 -0.17 0.15 -0.01 -0.04 1.46 1.39 2qt3A1 LYS 76 HD2 -0.29 0.21 -0.01 -0.04 1.69 1.56 2qt3A1 LYS 76 HD3 -0.31 -0.10 -0.02 -0.04 1.68 1.21 2qt3A1 LYS 76 HE2 -0.08 -0.11 -0.10 -0.04 2.99 2.66 2qt3A1 LYS 76 HE3 -0.06 0.06 -0.28 -0.04 2.99 2.67 2qt3A1 PHE 77 H -0.35 0.13 0.10 -0.55 8.34 7.67 2qt3A1 PHE 77 HA -0.30 -0.01 0.30 -0.75 4.62 3.86 2qt3A1 PHE 77 HB2 -0.88 0.24 0.06 -0.04 3.15 2.52 2qt3A1 PHE 77 HB3 -0.66 -0.04 0.08 -0.04 3.06 2.41 2qt3A1 PHE 77 HD2 -0.11 0.08 -0.26 -0.04 7.28 6.95 2qt3A1 PHE 77 HE2 -0.02 -0.02 -0.37 -0.04 7.38 6.93 2qt3A1 PHE 77 HZ 0.06 0.07 -0.07 -0.04 7.32 7.34 2qt3A1 TRP 78 H 0.05 0.27 -0.72 -0.55 7.97 7.03 2qt3A1 TRP 78 HA 0.05 0.31 1.03 -0.75 4.62 5.25 2qt3A1 TRP 78 HB2 -0.04 0.10 -0.09 -0.04 3.23 3.16 2qt3A1 TRP 78 HB3 -0.03 -0.04 0.10 -0.04 3.23 3.22 2qt3A1 TRP 78 HD1 0.00 0.11 -0.20 -0.04 7.22 7.09 2qt3A1 TRP 78 HE1 0.03 0.31 -0.16 -0.04 10.20 10.34 2qt3A1 TRP 78 HE3 0.02 0.01 0.00 -0.04 7.59 7.57 2qt3A1 TRP 78 HZ2 -0.06 -0.27 -0.95 -0.04 7.44 6.13 2qt3A1 TRP 78 HZ3 -0.18 -0.11 -0.02 -0.04 7.13 6.78 2qt3A1 TRP 78 HH2 -0.28 0.07 -0.19 -0.04 7.19 6.75 2qt3A1 SER 79 H 0.03 0.04 -0.19 -0.55 8.46 7.79 2qt3A1 SER 79 HA 0.08 0.17 0.57 -0.75 4.49 4.55 2qt3A1 SER 79 HB2 -0.00 -0.05 0.04 -0.04 3.95 3.89 2qt3A1 SER 79 HB3 0.01 0.01 0.17 -0.04 3.93 4.08 2qt3A1 ARG 80 H 0.09 0.31 -0.86 -0.55 8.46 7.45 2qt3A1 ARG 80 HA 0.03 0.11 0.48 -0.75 4.34 4.21 2qt3A1 ARG 80 HB2 -0.01 0.03 -0.01 -0.04 1.90 1.87 2qt3A1 ARG 80 HB3 -0.01 0.05 -0.13 -0.04 1.80 1.67 2qt3A1 ARG 80 HG2 -0.05 -0.17 -0.32 -0.04 1.67 1.10 2qt3A1 ARG 80 HG3 -0.05 0.12 -0.21 -0.04 1.67 1.49 2qt3A1 ARG 80 HD2 -0.07 -0.01 -0.08 -0.04 3.22 3.03 2qt3A1 ARG 80 HD3 -0.05 -0.00 -0.11 -0.04 3.22 3.02 2qt3A1 PRO 81 HA 0.14 0.01 0.40 -0.51 4.44 4.49 2qt3A1 PRO 81 HB2 0.05 0.07 -0.03 -0.04 2.28 2.33 2qt3A1 PRO 81 HB3 0.06 0.02 0.10 -0.04 2.02 2.17 2qt3A1 PRO 81 HG2 0.01 -0.01 0.02 -0.04 2.03 2.01 2qt3A1 PRO 81 HG3 0.02 0.04 0.05 -0.04 2.03 2.10 2qt3A1 PRO 81 HD2 0.02 0.08 0.18 -0.04 3.68 3.92 2qt3A1 PRO 81 HD3 0.04 0.14 0.13 -0.04 3.65 3.91 2qt3A1 TYR 82 H 0.30 0.08 0.18 -0.55 8.29 8.29 2qt3A1 TYR 82 HA 0.06 0.12 0.50 -0.75 4.56 4.48 2qt3A1 TYR 82 HB2 0.40 0.08 0.13 -0.04 3.06 3.63 2qt3A1 TYR 82 HB3 0.17 -0.04 0.15 -0.04 2.98 3.21 2qt3A1 TYR 82 HD2 0.10 0.04 -0.01 -0.04 7.15 7.24 2qt3A1 TYR 82 HE2 0.13 0.02 -0.03 -0.04 6.85 6.93 2qt3A1 THR 83 H -0.31 0.28 0.20 -0.55 8.28 7.89 2qt3A1 THR 83 HA -0.34 0.13 0.73 -0.75 4.39 4.16 2qt3A1 THR 83 HB -0.11 0.19 -0.06 -0.04 4.32 4.30 2qt3A1 THR 83 HG23 -0.13 0.05 0.03 -0.04 1.22 1.13 2qt3A1 ARG 84 H -0.26 0.24 0.14 -0.55 8.46 8.03 2qt3A1 ARG 84 HA -0.08 0.12 0.41 -0.75 4.34 4.04 2qt3A1 ARG 84 HB2 -0.00 0.06 0.13 -0.04 1.90 2.05 2qt3A1 ARG 84 HB3 -0.02 -0.00 0.12 -0.04 1.80 1.85 2qt3A1 ARG 84 HG2 0.11 -0.00 -0.17 -0.04 1.67 1.57 2qt3A1 ARG 84 HG3 0.27 0.01 0.04 -0.04 1.67 1.95 2qt3A1 ARG 84 HD2 0.08 0.00 -0.03 -0.04 3.22 3.24 2qt3A1 ARG 84 HD3 0.08 0.00 0.00 -0.04 3.22 3.26 2qt3A1 ASP 85 H -0.11 0.11 -0.17 -0.55 8.40 7.69 2qt3A1 ASP 85 HA -0.05 0.10 0.47 -0.75 4.63 4.39 2qt3A1 ASP 85 HB2 -0.08 0.01 0.06 -0.04 2.71 2.66 2qt3A1 ASP 85 HB3 -0.06 0.07 0.00 -0.04 2.70 2.66 2qt3A1 ALA 86 H -0.17 0.16 -0.13 -0.55 8.40 7.71 2qt3A1 ALA 86 HA -0.17 0.06 0.46 -0.75 4.34 3.94 2qt3A1 ALA 86 HB3 -0.18 0.05 0.10 -0.04 1.41 1.34 2qt3A1 ALA 87 H -0.33 0.33 -0.30 -0.55 8.40 7.55 2qt3A1 ALA 87 HA -0.66 0.11 0.52 -0.75 4.34 3.56 2qt3A1 ALA 87 HB3 -1.10 0.03 0.08 -0.04 1.41 0.37 2qt3A1 ILE 88 H -0.20 0.46 -0.07 -0.55 8.25 7.89 2qt3A1 ILE 88 HA 0.11 0.01 0.44 -0.75 4.18 3.99 2qt3A1 ILE 88 HB -0.02 0.08 0.19 -0.04 1.89 2.10 2qt3A1 ILE 88 HG12 0.33 -0.06 0.02 -0.04 1.49 1.74 2qt3A1 ILE 88 HG13 0.23 0.27 0.12 -0.04 1.21 1.78 2qt3A1 ILE 88 HG23 0.04 -0.02 -0.10 -0.04 0.93 0.80 2qt3A1 ILE 88 HD13 0.09 -0.03 -0.05 -0.04 0.88 0.86 2qt3A1 GLU 89 H -0.18 0.55 -0.17 -0.55 8.60 8.26 2qt3A1 GLU 89 HA -0.11 0.02 0.44 -0.75 4.29 3.89 2qt3A1 GLU 89 HB2 -0.17 0.09 0.20 -0.04 2.09 2.17 2qt3A1 GLU 89 HB3 -0.13 -0.01 -0.01 -0.04 1.99 1.80 2qt3A1 GLU 89 HG2 -0.07 -0.04 0.03 -0.04 2.34 2.22 2qt3A1 GLU 89 HG3 -0.09 0.14 0.06 -0.04 2.34 2.40 2qt3A1 ASP 90 H -0.40 0.61 -0.09 -0.55 8.40 7.98 2qt3A1 ASP 90 HA -0.37 0.00 0.35 -0.75 4.63 3.85 2qt3A1 ASP 90 HB2 -1.00 0.12 0.15 -0.04 2.71 1.94 2qt3A1 ASP 90 HB3 -1.38 -0.06 0.01 -0.04 2.70 1.23 2qt3A1 GLY 91 H -0.57 0.36 -0.58 -0.55 8.43 7.09 2qt3A1 GLY 91 HA2 -0.61 -0.00 0.43 -0.51 4.01 3.32 2qt3A1 GLY 91 HA3 -0.01 0.04 0.25 -0.51 4.01 3.78 2qt3A1 LEU 92 H -0.10 0.48 -0.09 -0.55 8.37 8.11 2qt3A1 LEU 92 HA 0.09 -0.06 0.42 -0.75 4.35 4.04 2qt3A1 LEU 92 HB2 -0.05 0.13 0.19 -0.04 1.64 1.86 2qt3A1 LEU 92 HB3 -0.01 -0.04 0.01 -0.04 1.64 1.56 2qt3A1 LEU 92 HG -0.01 0.32 0.11 -0.04 1.64 2.02 2qt3A1 LEU 92 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.82 2qt3A1 LEU 92 HD23 0.02 -0.04 -0.04 -0.04 0.89 0.78 2qt3A1 LYS 93 H -0.11 0.56 -0.07 -0.55 8.42 8.25 2qt3A1 LYS 93 HA -0.03 0.03 0.38 -0.75 4.32 3.95 2qt3A1 LYS 93 HB2 -0.10 0.07 0.14 -0.04 1.87 1.94 2qt3A1 LYS 93 HB3 -0.02 0.00 -0.03 -0.04 1.79 1.71 2qt3A1 LYS 93 HG2 -0.05 -0.00 -0.02 -0.04 1.46 1.35 2qt3A1 LYS 93 HG3 -0.04 -0.01 0.01 -0.04 1.46 1.38 2qt3A1 LYS 93 HD2 -0.07 -0.08 -0.02 -0.04 1.69 1.49 2qt3A1 LYS 93 HD3 -0.13 0.30 -0.22 -0.04 1.68 1.58 2qt3A1 LYS 93 HE2 -0.06 0.01 -0.05 -0.04 2.99 2.85 2qt3A1 LYS 93 HE3 -0.09 -0.08 -0.08 -0.04 2.99 2.70 2qt3A1 TYR 94 H -0.06 0.55 -0.10 -0.55 8.29 8.13 2qt3A1 TYR 94 HA -0.04 0.01 0.34 -0.75 4.56 4.12 2qt3A1 TYR 94 HB2 -0.13 0.04 0.14 -0.04 3.06 3.06 2qt3A1 TYR 94 HB3 -0.29 0.04 0.18 -0.04 2.98 2.87 2qt3A1 TYR 94 HD2 -0.44 -0.02 -0.02 -0.04 7.15 6.62 2qt3A1 TYR 94 HE2 -0.04 -0.01 -0.06 -0.04 6.85 6.70 2qt3A1 TYR 95 H 0.07 0.54 -0.11 -0.55 8.29 8.23 2qt3A1 TYR 95 HA -0.25 0.03 0.41 -0.75 4.56 4.00 2qt3A1 TYR 95 HB2 0.02 0.08 0.02 -0.04 3.06 3.14 2qt3A1 TYR 95 HB3 -0.01 -0.09 -0.07 -0.04 2.98 2.78 2qt3A1 TYR 95 HD2 0.10 0.16 0.01 -0.04 7.15 7.38 2qt3A1 TYR 95 HE2 0.29 -0.04 -0.04 -0.04 6.85 7.02 2qt3A1 LYS 96 H 0.01 0.35 -0.49 -0.55 8.42 7.74 2qt3A1 LYS 96 HA 0.01 0.09 0.56 -0.75 4.32 4.23 2qt3A1 LYS 96 HB2 0.01 -0.05 0.11 -0.04 1.87 1.89 2qt3A1 LYS 96 HB3 -0.01 0.12 0.25 -0.04 1.79 2.11 2qt3A1 LYS 96 HG2 -0.01 0.02 -0.25 -0.04 1.46 1.17 2qt3A1 LYS 96 HG3 -0.00 -0.03 0.03 -0.04 1.46 1.42 2qt3A1 LYS 96 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 2qt3A1 LYS 96 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 2qt3A1 LYS 96 HE2 -0.00 0.03 -0.04 -0.04 2.99 2.94 2qt3A1 LYS 96 HE3 -0.01 -0.05 -0.03 -0.04 2.99 2.86 2qt3A1 ASN 97 H -0.05 0.50 0.09 -0.55 8.53 8.52 2qt3A1 ASN 97 HA -0.03 0.13 0.67 -0.75 4.76 4.77 2qt3A1 ASN 97 HB2 -0.02 0.03 0.04 -0.04 2.88 2.89 2qt3A1 ASN 97 HB3 -0.01 -0.06 0.07 -0.04 2.79 2.75 2qt3A1 ASN 97 HD21 -0.01 -0.03 -0.01 -0.04 7.03 6.93 2qt3A1 ASN 97 HD22 -0.00 -0.01 0.01 -0.04 7.74 7.70 2qt3A1 ALA 98 H -0.23 0.50 -0.09 -0.55 8.40 8.04 2qt3A1 ALA 98 HA -0.12 -0.07 0.47 -0.75 4.34 3.87 2qt3A1 ALA 98 HB3 -0.60 -0.02 0.06 -0.04 1.41 0.82 2qt3A1 THR 99 H -0.04 0.04 0.23 -0.55 8.28 7.96 2qt3A1 THR 99 HA 0.01 0.26 0.67 -0.75 4.39 4.57 2qt3A1 THR 99 HB 0.03 -0.06 0.19 -0.04 4.32 4.44 2qt3A1 THR 99 HG23 0.00 0.06 0.08 -0.04 1.22 1.32 2qt3A1 HIS 100 H 0.12 0.21 0.19 -0.55 8.41 8.39 2qt3A1 HIS 100 HA 0.01 0.12 0.43 -0.75 4.63 4.44 2qt3A1 HIS 100 HB2 0.00 0.07 0.16 -0.04 3.26 3.45 2qt3A1 HIS 100 HB3 -0.00 -0.03 0.16 -0.04 3.20 3.29 2qt3A1 HIS 100 HD2 0.01 0.03 0.03 -0.04 6.97 6.99 2qt3A1 HIS 100 HE1 0.01 0.05 -0.06 -0.04 7.75 7.70 2qt3A1 GLU 101 H 0.11 0.10 -0.08 -0.55 8.60 8.18 2qt3A1 GLU 101 HA 0.06 0.12 0.45 -0.75 4.29 4.16 2qt3A1 GLU 101 HB2 0.04 -0.03 0.06 -0.04 2.09 2.12 2qt3A1 GLU 101 HB3 0.02 0.07 -0.02 -0.04 1.99 2.02 2qt3A1 GLU 101 HG2 0.11 -0.05 0.03 -0.04 2.34 2.39 2qt3A1 GLU 101 HG3 0.04 0.06 0.02 -0.04 2.34 2.42 2qt3A1 GLU 102 H -0.02 0.05 -0.38 -0.55 8.60 7.71 2qt3A1 GLU 102 HA -0.13 0.10 0.42 -0.75 4.29 3.92 2qt3A1 GLU 102 HB2 -0.04 0.11 0.18 -0.04 2.09 2.30 2qt3A1 GLU 102 HB3 -0.04 0.09 -0.04 -0.04 1.99 1.95 2qt3A1 GLU 102 HG2 -0.03 0.07 0.04 -0.04 2.34 2.38 2qt3A1 GLU 102 HG3 -0.02 -0.08 0.07 -0.04 2.34 2.27 2qt3A1 ILE 103 H -0.04 0.43 -0.11 -0.55 8.25 7.98 2qt3A1 ILE 103 HA 0.16 0.16 0.42 -0.75 4.18 4.17 2qt3A1 ILE 103 HB -0.07 0.07 0.12 -0.04 1.89 1.97 2qt3A1 ILE 103 HG12 0.11 0.05 0.01 -0.04 1.49 1.62 2qt3A1 ILE 103 HG13 -0.02 0.15 0.00 -0.04 1.21 1.30 2qt3A1 ILE 103 HG23 0.11 0.01 -0.03 -0.04 0.93 0.98 2qt3A1 ILE 103 HD13 0.05 -0.02 -0.14 -0.04 0.88 0.73 2qt3A1 LYS 104 H -0.11 0.44 -0.18 -0.55 8.42 8.01 2qt3A1 LYS 104 HA -0.04 0.03 0.35 -0.75 4.32 3.90 2qt3A1 LYS 104 HB2 -0.19 0.08 0.15 -0.04 1.87 1.87 2qt3A1 LYS 104 HB3 -0.04 0.05 0.07 -0.04 1.79 1.82 2qt3A1 LYS 104 HG2 -0.02 -0.03 -0.04 -0.04 1.46 1.34 2qt3A1 LYS 104 HG3 -0.05 0.12 0.12 -0.04 1.46 1.61 2qt3A1 LYS 104 HD2 0.04 -0.01 -0.10 -0.04 1.69 1.58 2qt3A1 LYS 104 HD3 0.06 -0.02 -0.01 -0.04 1.68 1.67 2qt3A1 LYS 104 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.93 2qt3A1 LYS 104 HE3 0.02 0.02 -0.08 -0.04 2.99 2.90 2qt3A1 ARG 105 H -0.07 0.51 -0.20 -0.55 8.46 8.15 2qt3A1 ARG 105 HA -0.05 0.02 0.39 -0.75 4.34 3.95 2qt3A1 ARG 105 HB2 -0.06 -0.04 0.06 -0.04 1.90 1.83 2qt3A1 ARG 105 HB3 -0.06 0.04 0.13 -0.04 1.80 1.87 2qt3A1 ARG 105 HG2 -0.24 0.39 0.24 -0.04 1.67 2.02 2qt3A1 ARG 105 HG3 -0.19 -0.02 -0.19 -0.04 1.67 1.23 2qt3A1 ARG 105 HD2 -0.15 -0.04 0.01 -0.04 3.22 3.00 2qt3A1 ARG 105 HD3 -0.06 -0.03 -0.02 -0.04 3.22 3.07 2qt3A1 HIS 106 H -0.01 0.42 -0.31 -0.55 8.41 7.97 2qt3A1 HIS 106 HA 0.05 0.02 0.43 -0.75 4.63 4.38 2qt3A1 HIS 106 HB2 0.14 0.11 0.16 -0.04 3.26 3.63 2qt3A1 HIS 106 HB3 0.21 0.02 -0.04 -0.04 3.20 3.34 2qt3A1 HIS 106 HD2 0.25 -0.02 -0.07 -0.04 6.97 7.09 2qt3A1 HIS 106 HE1 0.12 -0.01 -0.08 -0.04 7.75 7.74 2qt3A1 VAL 107 H 0.12 0.50 -0.15 -0.55 8.24 8.15 2qt3A1 VAL 107 HA 0.11 -0.06 0.29 -0.75 4.13 3.71 2qt3A1 VAL 107 HB 0.02 0.19 0.09 -0.04 2.12 2.38 2qt3A1 VAL 107 HG13 0.00 -0.03 -0.18 -0.04 0.97 0.73 2qt3A1 VAL 107 HG23 0.06 0.04 -0.18 -0.04 0.95 0.83 2qt3A1 ILE 108 H -0.01 0.54 -0.24 -0.55 8.25 7.99 2qt3A1 ILE 108 HA -0.10 0.03 0.37 -0.75 4.18 3.72 2qt3A1 ILE 108 HB -0.11 0.08 0.10 -0.04 1.89 1.91 2qt3A1 ILE 108 HG12 -0.06 0.01 -0.05 -0.04 1.49 1.36 2qt3A1 ILE 108 HG13 -0.04 0.07 0.01 -0.04 1.21 1.22 2qt3A1 ILE 108 HG23 -0.43 -0.00 -0.14 -0.04 0.93 0.32 2qt3A1 ILE 108 HD13 -0.03 -0.02 -0.07 -0.04 0.88 0.73 2qt3A1 GLU 109 H -0.06 0.54 -0.23 -0.55 8.60 8.30 2qt3A1 GLU 109 HA -0.19 0.02 0.39 -0.75 4.29 3.75 2qt3A1 GLU 109 HB2 -0.25 0.14 0.16 -0.04 2.09 2.10 2qt3A1 GLU 109 HB3 -0.80 -0.07 -0.05 -0.04 1.99 1.03 2qt3A1 GLU 109 HG2 -0.19 -0.07 0.02 -0.04 2.34 2.06 2qt3A1 GLU 109 HG3 -0.11 0.32 0.08 -0.04 2.34 2.59 2qt3A1 HIS 110 H 0.23 0.64 -0.20 -0.55 8.41 8.54 2qt3A1 HIS 110 HA 0.47 -0.03 0.32 -0.75 4.63 4.63 2qt3A1 HIS 110 HB2 0.33 0.16 0.10 -0.04 3.26 3.81 2qt3A1 HIS 110 HB3 0.15 0.16 0.14 -0.04 3.20 3.61 2qt3A1 HIS 110 HD2 0.08 0.02 -0.06 -0.04 6.97 6.97 2qt3A1 HIS 110 HE1 0.08 -0.02 -0.13 -0.04 7.75 7.63 2qt3A1 ALA 111 H 0.18 0.65 -0.13 -0.55 8.40 8.55 2qt3A1 ALA 111 HA 0.23 -0.05 0.27 -0.75 4.34 4.03 2qt3A1 ALA 111 HB3 0.09 0.03 -0.00 -0.04 1.41 1.49 2qt3A1 HIS 112 H 0.10 0.59 -0.23 -0.55 8.41 8.32 2qt3A1 HIS 112 HA 0.04 0.02 0.36 -0.75 4.63 4.30 2qt3A1 HIS 112 HB2 0.01 0.12 0.14 -0.04 3.26 3.49 2qt3A1 HIS 112 HB3 0.01 -0.06 -0.02 -0.04 3.20 3.09 2qt3A1 HIS 112 HD2 0.03 -0.08 -0.11 -0.04 6.97 6.76 2qt3A1 HIS 112 HE1 0.00 -0.03 -0.04 -0.04 7.75 7.64 2qt3A1 MET 113 H 0.17 0.55 -0.21 -0.55 8.47 8.43 2qt3A1 MET 113 HA 0.12 0.00 0.39 -0.75 4.52 4.28 2qt3A1 MET 113 HB2 0.20 0.02 0.05 -0.04 2.15 2.37 2qt3A1 MET 113 HB3 0.19 0.10 0.10 -0.04 2.03 2.38 2qt3A1 MET 113 HG2 0.23 0.04 -0.39 -0.04 2.63 2.47 2qt3A1 MET 113 HG3 0.28 -0.02 -0.01 -0.04 2.56 2.77 2qt3A1 MET 113 HE3 0.26 0.01 -0.01 -0.04 2.10 2.32 2qt3A1 GLN 114 H 0.18 0.55 -0.15 -0.55 8.47 8.50 2qt3A1 GLN 114 HA 0.21 0.13 0.47 -0.75 4.36 4.42 2qt3A1 GLN 114 HB2 0.19 0.17 0.12 -0.04 2.15 2.58 2qt3A1 GLN 114 HB3 0.17 -0.07 -0.05 -0.04 2.02 2.03 2qt3A1 GLN 114 HG2 0.15 -0.11 0.03 -0.04 2.40 2.43 2qt3A1 GLN 114 HG3 0.14 0.18 -0.02 -0.04 2.39 2.65 2qt3A1 GLN 114 HE21 0.21 -0.04 -0.11 -0.04 6.97 6.99 2qt3A1 GLN 114 HE22 0.21 -0.08 -0.06 -0.04 7.69 7.72 2qt3A1 VAL 115 H 0.13 0.67 -0.05 -0.55 8.24 8.44 2qt3A1 VAL 115 HA 0.06 0.21 0.38 -0.75 4.13 4.03 2qt3A1 VAL 115 HB 0.05 0.05 0.09 -0.04 2.12 2.27 2qt3A1 VAL 115 HG13 -0.01 -0.02 -0.20 -0.04 0.97 0.71 2qt3A1 VAL 115 HG23 0.06 0.06 -0.06 -0.04 0.95 0.97 2qt3A1 LEU 116 H 0.01 0.59 -0.27 -0.55 8.37 8.15 2qt3A1 LEU 116 HA -0.06 -0.04 0.28 -0.75 4.35 3.78 2qt3A1 LEU 116 HB2 -0.22 0.19 0.07 -0.04 1.64 1.65 2qt3A1 LEU 116 HB3 -0.24 -0.11 -0.03 -0.04 1.64 1.22 2qt3A1 LEU 116 HG -0.03 0.27 0.03 -0.04 1.64 1.87 2qt3A1 LEU 116 HD13 -0.03 -0.02 -0.07 -0.04 0.93 0.77 2qt3A1 LEU 116 HD23 -0.06 -0.05 -0.24 -0.04 0.89 0.50 2qt3A1 HIS 117 H 0.07 0.48 -0.47 -0.55 8.41 7.95 2qt3A1 HIS 117 HA 0.10 0.08 0.79 -0.75 4.63 4.85 2qt3A1 HIS 117 HB2 0.09 0.28 0.18 -0.04 3.26 3.77 2qt3A1 HIS 117 HB3 0.07 -0.31 0.22 -0.04 3.20 3.13 2qt3A1 HIS 117 HD2 0.05 -0.06 0.00 -0.04 6.97 6.92 2qt3A1 HIS 117 HE1 0.06 -0.03 0.02 -0.04 7.75 7.76 2qt3A1 GLY 118 H 0.13 0.59 -0.28 -0.55 8.43 8.32 2qt3A1 GLY 118 HA2 0.09 0.05 0.26 -0.51 4.01 3.90 2qt3A1 GLY 118 HA3 0.32 0.06 0.71 -0.51 4.01 4.59 2qt3A1 THR 119 H 0.22 0.48 -0.09 -0.55 8.28 8.33 2qt3A1 THR 119 HA 0.24 0.07 0.68 -0.75 4.39 4.62 2qt3A1 THR 119 HB 0.17 0.05 -0.04 -0.04 4.32 4.46 2qt3A1 THR 119 HG23 0.15 -0.00 -0.22 -0.04 1.22 1.11 2qt3A1 LEU 120 H 0.06 0.38 0.23 -0.55 8.37 8.49 2qt3A1 LEU 120 HA -0.13 0.29 0.92 -0.75 4.35 4.68 2qt3A1 LEU 120 HB2 -0.52 -0.04 0.03 -0.04 1.64 1.08 2qt3A1 LEU 120 HB3 -0.52 -0.02 0.13 -0.04 1.64 1.19 2qt3A1 LEU 120 HG -0.09 0.02 -0.36 -0.04 1.64 1.17 2qt3A1 LEU 120 HD13 -0.12 -0.03 -0.05 -0.04 0.93 0.70 2qt3A1 LEU 120 HD23 -0.08 0.05 -0.09 -0.04 0.89 0.73 2qt3A1 TYR 121 H 0.13 0.28 0.18 -0.55 8.29 8.33 2qt3A1 TYR 121 HA 0.04 0.30 0.91 -0.75 4.56 5.05 2qt3A1 TYR 121 HB2 0.03 -0.08 -0.03 -0.04 3.06 2.94 2qt3A1 TYR 121 HB3 0.02 0.04 -0.03 -0.04 2.98 2.97 2qt3A1 TYR 121 HD2 0.09 0.08 -0.15 -0.04 7.15 7.13 2qt3A1 TYR 121 HE2 0.13 -0.00 -0.03 -0.04 6.85 6.90 2qt3A1 THR 122 H 0.10 0.69 0.28 -0.55 8.28 8.81 2qt3A1 THR 122 HA 0.07 0.19 0.59 -0.75 4.39 4.49 2qt3A1 THR 122 HB 0.10 0.01 -0.35 -0.04 4.32 4.05 2qt3A1 THR 122 HG23 0.03 0.00 -0.27 -0.04 1.22 0.95 2qt3A1 ARG 123 H -0.01 0.34 0.09 -0.55 8.46 8.32 2qt3A1 ARG 123 HA -0.09 0.23 0.97 -0.75 4.34 4.69 2qt3A1 ARG 123 HB2 -0.08 0.06 -0.12 -0.04 1.90 1.71 2qt3A1 ARG 123 HB3 -0.09 0.07 -0.08 -0.04 1.80 1.65 2qt3A1 ARG 123 HG2 -0.37 -0.12 -0.45 -0.04 1.67 0.69 2qt3A1 ARG 123 HG3 -0.22 0.03 -0.23 -0.04 1.67 1.21 2qt3A1 ARG 123 HD2 -0.13 0.07 -0.14 -0.04 3.22 2.99 2qt3A1 ARG 123 HD3 -0.25 -0.07 -0.24 -0.04 3.22 2.62 2qt3A1 THR 124 H -0.14 0.66 0.21 -0.55 8.28 8.45 2qt3A1 THR 124 HA -0.18 0.06 0.93 -0.75 4.39 4.44 2qt3A1 THR 124 HB -0.13 0.02 -0.14 -0.04 4.32 4.03 2qt3A1 THR 124 HG23 -0.09 0.05 -0.17 -0.04 1.22 0.97 2qt3A1 HIS 125 H -0.23 0.64 0.37 -0.55 8.41 8.64 2qt3A1 HIS 125 HA -0.17 0.20 0.87 -0.75 4.63 4.77 2qt3A1 HIS 125 HB2 -0.65 -0.05 0.08 -0.04 3.26 2.60 2qt3A1 HIS 125 HB3 -0.34 -0.03 -0.09 -0.04 3.20 2.70 2qt3A1 HIS 125 HD2 -0.42 0.00 -0.19 -0.04 6.97 6.32 2qt3A1 HIS 125 HE1 -0.76 0.09 -0.15 -0.04 7.75 6.88 2qt3A1 VAL 126 H 0.06 0.75 0.29 -0.55 8.24 8.78 2qt3A1 VAL 126 HA 0.16 0.07 0.97 -0.75 4.13 4.58 2qt3A1 VAL 126 HB 0.02 0.03 0.00 -0.04 2.12 2.13 2qt3A1 VAL 126 HG13 0.07 0.03 -0.30 -0.04 0.97 0.73 2qt3A1 VAL 126 HG23 0.00 0.02 -0.25 -0.04 0.95 0.68 2qt3A1 ASP 127 H 0.16 0.10 0.07 -0.55 8.40 8.19 2qt3A1 ASP 127 HA -0.05 0.06 0.48 -0.75 4.63 4.37 2qt3A1 ASP 127 HB2 -0.48 0.01 0.12 -0.04 2.71 2.32 2qt3A1 ASP 127 HB3 -0.55 -0.04 -0.06 -0.04 2.70 2.01 2qt3A1 VAL 128 H -0.23 0.39 0.35 -0.55 8.24 8.20 2qt3A1 VAL 128 HA -0.14 0.27 0.93 -0.75 4.13 4.44 2qt3A1 VAL 128 HB -0.13 -0.03 -0.04 -0.04 2.12 1.87 2qt3A1 VAL 128 HG13 -0.08 0.02 -0.27 -0.04 0.97 0.60 2qt3A1 VAL 128 HG23 -0.05 0.06 -0.18 -0.04 0.95 0.75 2qt3A1 ASP 129 H -0.15 0.25 0.16 -0.55 8.40 8.11 2qt3A1 ASP 129 HA -0.14 0.17 0.59 -0.75 4.63 4.50 2qt3A1 ASP 129 HB2 -0.11 -0.05 0.18 -0.04 2.71 2.69 2qt3A1 ASP 129 HB3 -0.19 0.03 -0.03 -0.04 2.70 2.47 2qt3A1 SER 130 H -0.07 0.18 0.12 -0.55 8.46 8.14 2qt3A1 SER 130 HA -0.04 0.17 0.47 -0.75 4.49 4.34 2qt3A1 SER 130 HB2 -0.03 0.11 0.13 -0.04 3.95 4.12 2qt3A1 SER 130 HB3 -0.04 -0.10 0.08 -0.04 3.93 3.83 2qt3A1 VAL 131 H -0.06 -0.14 -0.38 -0.55 8.24 7.11 2qt3A1 VAL 131 HA -0.01 0.28 0.76 -0.75 4.13 4.40 2qt3A1 VAL 131 HB -0.02 -0.13 0.01 -0.04 2.12 1.93 2qt3A1 VAL 131 HG13 0.04 0.05 -0.19 -0.04 0.97 0.83 2qt3A1 VAL 131 HG23 -0.01 -0.01 -0.06 -0.04 0.95 0.82 2qt3A1 ALA 132 H -0.10 -0.15 -0.07 -0.55 8.40 7.54 2qt3A1 ALA 132 HA 0.03 0.36 0.60 -0.75 4.34 4.58 2qt3A1 ALA 132 HB3 -0.29 -0.05 0.00 -0.04 1.41 1.03 2qt3A1 LYS 133 H -0.06 0.21 -0.12 -0.55 8.42 7.90 2qt3A1 LYS 133 HA -0.04 0.10 0.32 -0.75 4.32 3.95 2qt3A1 LYS 133 HB2 -0.00 0.09 0.10 -0.04 1.87 2.01 2qt3A1 LYS 133 HB3 -0.01 -0.03 0.18 -0.04 1.79 1.89 2qt3A1 LYS 133 HG2 -0.02 0.05 -0.52 -0.04 1.46 0.94 2qt3A1 LYS 133 HG3 -0.01 0.06 -0.11 -0.04 1.46 1.36 2qt3A1 LYS 133 HD2 -0.01 -0.03 -0.00 -0.04 1.69 1.60 2qt3A1 LYS 133 HD3 -0.03 -0.07 -0.00 -0.04 1.68 1.54 2qt3A1 LYS 133 HE2 -0.01 0.32 0.05 -0.04 2.99 3.30 2qt3A1 LYS 133 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 2qt3A1 THR 134 H -0.00 0.19 0.23 -0.55 8.28 8.15 2qt3A1 THR 134 HA -0.02 0.19 0.90 -0.75 4.39 4.71 2qt3A1 THR 134 HB 0.00 0.00 0.14 -0.04 4.32 4.43 2qt3A1 THR 134 HG23 -0.02 0.01 -0.09 -0.04 1.22 1.07 2qt3A1 LYS 135 H 0.02 0.49 0.18 -0.55 8.42 8.54 2qt3A1 LYS 135 HA 0.07 0.04 0.45 -0.75 4.32 4.13 2qt3A1 LYS 135 HB2 0.04 0.04 0.20 -0.04 1.87 2.10 2qt3A1 LYS 135 HB3 0.06 0.06 0.18 -0.04 1.79 2.05 2qt3A1 LYS 135 HG2 0.08 -0.12 -0.06 -0.04 1.46 1.31 2qt3A1 LYS 135 HG3 0.07 -0.04 0.06 -0.04 1.46 1.51 2qt3A1 LYS 135 HD2 0.03 -0.06 -0.12 -0.04 1.69 1.51 2qt3A1 LYS 135 HD3 0.03 -0.03 -0.06 -0.04 1.68 1.58 2qt3A1 LYS 135 HE2 0.02 -0.12 0.06 -0.04 2.99 2.91 2qt3A1 LYS 135 HE3 0.03 -0.02 0.11 -0.04 2.99 3.07 2qt3A1 ALA 136 H 0.05 0.25 -0.13 -0.55 8.40 8.02 2qt3A1 ALA 136 HA 0.09 0.08 0.40 -0.75 4.34 4.16 2qt3A1 ALA 136 HB3 0.17 0.04 0.03 -0.04 1.41 1.61 2qt3A1 VAL 137 H 0.02 0.09 -0.40 -0.55 8.24 7.40 2qt3A1 VAL 137 HA 0.01 0.01 0.33 -0.75 4.13 3.73 2qt3A1 VAL 137 HB 0.00 0.09 0.12 -0.04 2.12 2.30 2qt3A1 VAL 137 HG13 -0.01 0.01 -0.13 -0.04 0.97 0.80 2qt3A1 VAL 137 HG23 -0.02 0.00 -0.02 -0.04 0.95 0.88 2qt3A1 GLU 138 H 0.04 0.62 -0.12 -0.55 8.60 8.59 2qt3A1 GLU 138 HA 0.05 0.08 0.40 -0.75 4.29 4.06 2qt3A1 GLU 138 HB2 0.14 0.09 0.19 -0.04 2.09 2.46 2qt3A1 GLU 138 HB3 0.17 -0.03 0.02 -0.04 1.99 2.11 2qt3A1 GLU 138 HG2 0.05 0.01 0.03 -0.04 2.34 2.39 2qt3A1 GLU 138 HG3 0.04 0.12 0.08 -0.04 2.34 2.55 2qt3A1 ALA 139 H -0.03 0.44 -0.13 -0.55 8.40 8.13 2qt3A1 ALA 139 HA -0.32 0.03 0.43 -0.75 4.34 3.73 2qt3A1 ALA 139 HB3 -0.28 0.00 0.09 -0.04 1.41 1.18 2qt3A1 VAL 140 H -0.01 0.51 -0.21 -0.55 8.24 7.99 2qt3A1 VAL 140 HA -0.00 0.01 0.36 -0.75 4.13 3.74 2qt3A1 VAL 140 HB 0.01 0.12 0.09 -0.04 2.12 2.29 2qt3A1 VAL 140 HG13 -0.01 -0.01 -0.23 -0.04 0.97 0.67 2qt3A1 VAL 140 HG23 0.04 0.02 -0.04 -0.04 0.95 0.94 2qt3A1 LEU 141 H 0.01 0.60 -0.08 -0.55 8.37 8.35 2qt3A1 LEU 141 HA 0.00 0.03 0.37 -0.75 4.35 4.00 2qt3A1 LEU 141 HB2 0.02 0.06 0.11 -0.04 1.64 1.79 2qt3A1 LEU 141 HB3 0.01 0.04 0.00 -0.04 1.64 1.65 2qt3A1 LEU 141 HG -0.00 0.01 0.01 -0.04 1.64 1.62 2qt3A1 LEU 141 HD13 -0.00 0.02 -0.15 -0.04 0.93 0.76 2qt3A1 LEU 141 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.71 2qt3A1 GLU 142 H 0.03 0.44 -0.31 -0.55 8.60 8.22 2qt3A1 GLU 142 HA 0.04 0.04 0.43 -0.75 4.29 4.05 2qt3A1 GLU 142 HB2 0.12 0.10 0.13 -0.04 2.09 2.40 2qt3A1 GLU 142 HB3 0.05 0.06 0.18 -0.04 1.99 2.23 2qt3A1 GLU 142 HG2 0.07 -0.02 -0.15 -0.04 2.34 2.20 2qt3A1 GLU 142 HG3 0.07 -0.01 0.03 -0.04 2.34 2.39 2qt3A1 ALA 143 H 0.00 0.61 -0.03 -0.55 8.40 8.43 2qt3A1 ALA 143 HA 0.01 -0.01 0.34 -0.75 4.34 3.93 2qt3A1 ALA 143 HB3 -0.00 -0.00 0.06 -0.04 1.41 1.43 2qt3A1 LYS 144 H 0.01 0.63 -0.28 -0.55 8.42 8.22 2qt3A1 LYS 144 HA 0.01 -0.04 0.28 -0.75 4.32 3.82 2qt3A1 LYS 144 HB2 -0.00 -0.06 0.02 -0.04 1.87 1.79 2qt3A1 LYS 144 HB3 0.01 0.19 0.15 -0.04 1.79 2.09 2qt3A1 LYS 144 HG2 0.01 0.02 -0.27 -0.04 1.46 1.17 2qt3A1 LYS 144 HG3 0.00 -0.08 0.02 -0.04 1.46 1.36 2qt3A1 LYS 144 HD2 -0.01 -0.10 -0.06 -0.04 1.69 1.49 2qt3A1 LYS 144 HD3 -0.00 0.02 -0.00 -0.04 1.68 1.66 2qt3A1 LYS 144 HE2 0.00 -0.03 0.02 -0.04 2.99 2.94 2qt3A1 LYS 144 HE3 0.00 0.06 0.14 -0.04 2.99 3.15 2qt3A1 GLU 145 H 0.02 0.49 -0.22 -0.55 8.60 8.34 2qt3A1 GLU 145 HA 0.02 0.02 0.48 -0.75 4.29 4.05 2qt3A1 GLU 145 HB2 0.02 0.05 0.17 -0.04 2.09 2.28 2qt3A1 GLU 145 HB3 0.02 0.14 0.21 -0.04 1.99 2.32 2qt3A1 GLU 145 HG2 0.02 -0.03 0.02 -0.04 2.34 2.31 2qt3A1 GLU 145 HG3 0.02 -0.03 -0.14 -0.04 2.34 2.15 2qt3A1 GLU 146 H 0.02 0.43 -0.08 -0.55 8.60 8.43 2qt3A1 GLU 146 HA 0.03 0.01 0.41 -0.75 4.29 3.98 2qt3A1 GLU 146 HB2 0.02 0.10 0.10 -0.04 2.09 2.28 2qt3A1 GLU 146 HB3 0.03 -0.06 0.08 -0.04 1.99 2.01 2qt3A1 GLU 146 HG2 0.03 -0.04 0.03 -0.04 2.34 2.32 2qt3A1 GLU 146 HG3 0.03 0.10 0.04 -0.04 2.34 2.47 2qt3A1 LEU 147 H 0.03 0.37 -0.66 -0.55 8.37 7.56 2qt3A1 LEU 147 HA 0.05 0.13 0.88 -0.75 4.35 4.66 2qt3A1 LEU 147 HB2 0.03 0.12 0.02 -0.04 1.64 1.78 2qt3A1 LEU 147 HB3 0.05 -0.12 0.08 -0.04 1.64 1.61 2qt3A1 LEU 147 HG 0.03 0.09 -0.19 -0.04 1.64 1.53 2qt3A1 LEU 147 HD13 0.02 -0.05 -0.27 -0.04 0.93 0.59 2qt3A1 LEU 147 HD23 0.08 -0.01 -0.07 -0.04 0.89 0.84 2qt3A1 LYS 148 H 0.02 0.43 -0.06 -0.55 8.42 8.25 2qt3A1 LYS 148 HA 0.01 0.15 0.36 -0.75 4.32 4.09 2qt3A1 LYS 148 HB2 0.01 -0.06 0.13 -0.04 1.87 1.91 2qt3A1 LYS 148 HB3 0.01 0.06 0.22 -0.04 1.79 2.04 2qt3A1 LYS 148 HG2 0.02 0.21 0.12 -0.04 1.46 1.76 2qt3A1 LYS 148 HG3 0.01 -0.06 -0.15 -0.04 1.46 1.23 2qt3A1 LYS 148 HD2 0.01 -0.05 0.02 -0.04 1.69 1.63 2qt3A1 LYS 148 HD3 0.01 0.02 0.10 -0.04 1.68 1.77 2qt3A1 LYS 148 HE2 0.01 -0.05 0.01 -0.04 2.99 2.92 2qt3A1 LYS 148 HE3 0.01 0.03 0.01 -0.04 2.99 3.01 2qt3A1 ASP 149 H 0.02 0.11 -0.52 -0.55 8.40 7.46 2qt3A1 ASP 149 HA -0.00 0.17 0.70 -0.75 4.63 4.75 2qt3A1 ASP 149 HB2 0.01 0.01 -0.02 -0.04 2.71 2.67 2qt3A1 ASP 149 HB3 0.00 -0.00 0.10 -0.04 2.70 2.76 2qt3A1 LEU 150 H 0.01 0.58 -0.12 -0.55 8.37 8.29 2qt3A1 LEU 150 HA -0.01 0.18 0.95 -0.75 4.35 4.71 2qt3A1 LEU 150 HB2 0.05 0.06 0.08 -0.04 1.64 1.78 2qt3A1 LEU 150 HB3 0.03 -0.05 -0.04 -0.04 1.64 1.54 2qt3A1 LEU 150 HG 0.02 -0.08 -0.23 -0.04 1.64 1.30 2qt3A1 LEU 150 HD13 0.04 -0.02 -0.07 -0.04 0.93 0.85 2qt3A1 LEU 150 HD23 -0.03 0.06 -0.06 -0.04 0.89 0.82 2qt3A1 ILE 151 H 0.00 0.45 0.12 -0.55 8.25 8.27 2qt3A1 ILE 151 HA -0.09 0.18 0.68 -0.75 4.18 4.19 2qt3A1 ILE 151 HB 0.02 0.11 -0.35 -0.04 1.89 1.63 2qt3A1 ILE 151 HG12 0.02 0.05 -0.54 -0.04 1.49 0.98 2qt3A1 ILE 151 HG13 -0.04 -0.03 -0.50 -0.04 1.21 0.61 2qt3A1 ILE 151 HG23 0.05 -0.03 -0.20 -0.04 0.93 0.71 2qt3A1 ILE 151 HD13 0.08 -0.02 -0.32 -0.04 0.88 0.58 2qt3A1 ASP 152 H -0.10 0.65 0.24 -0.55 8.40 8.65 2qt3A1 ASP 152 HA 0.02 0.13 0.76 -0.75 4.63 4.78 2qt3A1 ASP 152 HB2 0.14 -0.03 0.25 -0.04 2.71 3.04 2qt3A1 ASP 152 HB3 0.11 0.00 0.02 -0.04 2.70 2.78 2qt3A1 ILE 153 H 0.02 0.25 0.13 -0.55 8.25 8.10 2qt3A1 ILE 153 HA 0.01 0.32 1.10 -0.75 4.18 4.86 2qt3A1 ILE 153 HB -0.00 0.02 0.03 -0.04 1.89 1.90 2qt3A1 ILE 153 HG12 0.01 -0.03 -0.30 -0.04 1.49 1.13 2qt3A1 ILE 153 HG13 0.02 0.08 -0.53 -0.04 1.21 0.73 2qt3A1 ILE 153 HG23 -0.03 -0.05 -0.32 -0.04 0.93 0.49 2qt3A1 ILE 153 HD13 0.01 -0.02 -0.17 -0.04 0.88 0.66 2qt3A1 GLN 154 H -0.03 0.58 0.40 -0.55 8.47 8.87 2qt3A1 GLN 154 HA -0.04 0.18 0.82 -0.75 4.36 4.56 2qt3A1 GLN 154 HB2 -0.07 -0.07 0.13 -0.04 2.15 2.10 2qt3A1 GLN 154 HB3 -0.09 0.01 -0.07 -0.04 2.02 1.83 2qt3A1 GLN 154 HG2 -0.03 0.07 -0.02 -0.04 2.40 2.38 2qt3A1 GLN 154 HG3 -0.01 -0.03 -0.15 -0.04 2.39 2.17 2qt3A1 GLN 154 HE21 -0.05 0.46 0.09 -0.04 6.97 7.43 2qt3A1 GLN 154 HE22 -0.02 -0.06 -0.05 -0.04 7.69 7.52 2qt3A1 VAL 155 H -0.07 0.21 0.18 -0.55 8.24 8.01 2qt3A1 VAL 155 HA -0.13 0.24 0.98 -0.75 4.13 4.47 2qt3A1 VAL 155 HB -0.05 -0.04 0.15 -0.04 2.12 2.14 2qt3A1 VAL 155 HG13 -0.05 -0.01 -0.23 -0.04 0.97 0.63 2qt3A1 VAL 155 HG23 -0.04 0.03 -0.24 -0.04 0.95 0.66 2qt3A1 VAL 156 H -0.26 0.69 0.29 -0.55 8.24 8.42 2qt3A1 VAL 156 HA -0.15 0.24 0.76 -0.75 4.13 4.23 2qt3A1 VAL 156 HB -0.65 -0.17 0.01 -0.04 2.12 1.27 2qt3A1 VAL 156 HG13 -0.12 0.02 -0.51 -0.04 0.97 0.31 2qt3A1 VAL 156 HG23 -0.56 0.04 -0.30 -0.04 0.95 0.09 2qt3A1 ALA 157 H -0.06 0.94 0.29 -0.55 8.40 9.02 2qt3A1 ALA 157 HA -0.02 0.03 0.58 -0.75 4.34 4.17 2qt3A1 ALA 157 HB3 -0.04 0.01 0.16 -0.04 1.41 1.49 2qt3A1 PHE 158 H 0.11 0.54 0.29 -0.55 8.34 8.73 2qt3A1 PHE 158 HA -0.11 0.29 0.84 -0.75 4.62 4.89 2qt3A1 PHE 158 HB2 0.06 0.02 -0.12 -0.04 3.15 3.06 2qt3A1 PHE 158 HB3 -0.03 0.06 -0.13 -0.04 3.06 2.91 2qt3A1 PHE 158 HD2 -0.09 0.08 -0.26 -0.04 7.28 6.98 2qt3A1 PHE 158 HE2 -0.33 0.06 -0.28 -0.04 7.38 6.78 2qt3A1 PHE 158 HZ -0.69 -0.03 -0.14 -0.04 7.32 6.42 2qt3A1 ALA 159 H -0.23 0.78 0.33 -0.55 8.40 8.73 2qt3A1 ALA 159 HA -0.43 0.29 0.64 -0.75 4.34 4.09 2qt3A1 ALA 159 HB3 -0.90 -0.02 0.17 -0.04 1.41 0.61 2qt3A1 GLN 160 H -0.77 0.54 -0.01 -0.55 8.47 7.68 2qt3A1 GLN 160 HA -1.34 0.04 0.18 -0.75 4.36 2.48 2qt3A1 GLN 160 HB2 -0.77 0.04 0.02 -0.04 2.15 1.40 2qt3A1 GLN 160 HB3 -0.40 -0.05 0.02 -0.04 2.02 1.54 2qt3A1 GLN 160 HG2 -0.25 -0.00 -0.03 -0.04 2.40 2.07 2qt3A1 GLN 160 HG3 -0.07 0.00 -0.07 -0.04 2.39 2.21 2qt3A1 GLN 160 HE21 0.00 0.02 -0.12 -0.04 6.97 6.83 2qt3A1 GLN 160 HE22 -0.04 -0.02 -0.06 -0.04 7.69 7.53 2qt3A1 SER 161 H -0.33 0.09 -0.25 -0.55 8.46 7.42 2qt3A1 SER 161 HA -0.14 0.22 0.78 -0.75 4.49 4.59 2qt3A1 SER 161 HB2 -0.15 -0.05 0.07 -0.04 3.95 3.78 2qt3A1 SER 161 HB3 -0.09 0.04 0.06 -0.04 3.93 3.91 2qt3A1 GLY 162 H -0.35 0.34 -0.17 -0.55 8.43 7.70 2qt3A1 GLY 162 HA2 -0.18 -0.01 0.40 -0.51 4.01 3.72 2qt3A1 GLY 162 HA3 -0.04 0.24 0.73 -0.51 4.01 4.43 2qt3A1 PHE 163 H -0.02 0.18 0.16 -0.55 8.34 8.11 2qt3A1 PHE 163 HA -0.13 0.06 0.42 -0.75 4.62 4.21 2qt3A1 PHE 163 HB2 -0.01 -0.01 0.10 -0.04 3.15 3.20 2qt3A1 PHE 163 HB3 -0.36 0.08 0.03 -0.04 3.06 2.76 2qt3A1 PHE 163 HD2 -0.00 -0.06 0.01 -0.04 7.28 7.19 2qt3A1 PHE 163 HE2 -0.03 0.04 -0.11 -0.04 7.38 7.24 2qt3A1 PHE 163 HZ -0.05 0.09 -0.08 -0.04 7.32 7.23 2qt3A1 PHE 164 H 0.30 0.03 -0.28 -0.55 8.34 7.84 2qt3A1 PHE 164 HA 0.07 0.23 0.80 -0.75 4.62 4.96 2qt3A1 PHE 164 HB2 0.07 0.03 0.06 -0.04 3.15 3.28 2qt3A1 PHE 164 HB3 0.05 0.10 0.14 -0.04 3.06 3.31 2qt3A1 PHE 164 HD2 0.10 -0.03 -0.02 -0.04 7.28 7.29 2qt3A1 PHE 164 HE2 0.06 0.01 -0.25 -0.04 7.38 7.16 2qt3A1 PHE 164 HZ 0.02 0.06 -0.14 -0.04 7.32 7.22 2qt3A1 VAL 165 H 0.06 0.12 -0.39 -0.55 8.24 7.49 2qt3A1 VAL 165 HA 0.06 0.23 0.84 -0.75 4.13 4.50 2qt3A1 VAL 165 HB -0.00 0.20 0.10 -0.04 2.12 2.37 2qt3A1 VAL 165 HG13 0.01 -0.03 -0.04 -0.04 0.97 0.87 2qt3A1 VAL 165 HG23 0.06 -0.05 -0.04 -0.04 0.95 0.88 2qt3A1 ASP 166 H -0.03 0.45 -0.07 -0.55 8.40 8.20 2qt3A1 ASP 166 HA -0.02 0.20 0.81 -0.75 4.63 4.86 2qt3A1 ASP 166 HB2 -0.06 0.08 0.03 -0.04 2.71 2.71 2qt3A1 ASP 166 HB3 -0.09 0.02 0.21 -0.04 2.70 2.79 2qt3A1 LEU 167 H -0.01 0.32 -0.11 -0.55 8.37 8.02 2qt3A1 LEU 167 HA -0.05 0.24 0.34 -0.75 4.35 4.13 2qt3A1 LEU 167 HB2 -0.01 0.00 0.02 -0.04 1.64 1.61 2qt3A1 LEU 167 HB3 -0.03 0.03 0.13 -0.04 1.64 1.73 2qt3A1 LEU 167 HG 0.01 0.03 -0.10 -0.04 1.64 1.54 2qt3A1 LEU 167 HD13 0.02 0.01 -0.00 -0.04 0.93 0.92 2qt3A1 LEU 167 HD23 -0.01 0.03 -0.06 -0.04 0.89 0.81 2qt3A1 GLU 168 H -0.03 0.01 -0.70 -0.55 8.60 7.34 2qt3A1 GLU 168 HA -0.02 0.21 0.68 -0.75 4.29 4.41 2qt3A1 GLU 168 HB2 -0.02 0.03 0.00 -0.04 2.09 2.05 2qt3A1 GLU 168 HB3 -0.03 -0.07 -0.08 -0.04 1.99 1.77 2qt3A1 GLU 168 HG2 -0.02 -0.06 0.04 -0.04 2.34 2.26 2qt3A1 GLU 168 HG3 -0.01 0.07 0.05 -0.04 2.34 2.40 2qt3A1 SER 169 H -0.03 0.63 -0.04 -0.55 8.46 8.46 2qt3A1 SER 169 HA -0.06 0.01 0.25 -0.75 4.49 3.94 2qt3A1 SER 169 HB2 0.00 0.08 0.12 -0.04 3.95 4.11 2qt3A1 SER 169 HB3 -0.21 -0.04 -0.05 -0.04 3.93 3.59 2qt3A1 GLU 170 H 0.09 0.22 -0.17 -0.55 8.60 8.19 2qt3A1 GLU 170 HA 0.17 0.06 0.36 -0.75 4.29 4.13 2qt3A1 GLU 170 HB2 -0.06 0.01 0.08 -0.04 2.09 2.07 2qt3A1 GLU 170 HB3 -0.02 0.05 0.06 -0.04 1.99 2.04 2qt3A1 GLU 170 HG2 -0.02 0.02 -0.33 -0.04 2.34 1.98 2qt3A1 GLU 170 HG3 -0.07 0.00 -0.02 -0.04 2.34 2.22 2qt3A1 SER 171 H 0.01 0.18 -0.22 -0.55 8.46 7.88 2qt3A1 SER 171 HA 0.01 0.12 0.49 -0.75 4.49 4.36 2qt3A1 SER 171 HB2 0.00 0.03 0.04 -0.04 3.95 3.99 2qt3A1 SER 171 HB3 -0.00 0.02 0.09 -0.04 3.93 4.00 2qt3A1 LEU 172 H -0.00 0.44 -0.11 -0.55 8.37 8.14 2qt3A1 LEU 172 HA -0.02 0.03 0.36 -0.75 4.35 3.97 2qt3A1 LEU 172 HB2 -0.04 0.06 -0.04 -0.04 1.64 1.58 2qt3A1 LEU 172 HB3 -0.04 -0.01 -0.10 -0.04 1.64 1.45 2qt3A1 LEU 172 HG -0.02 0.09 -0.01 -0.04 1.64 1.65 2qt3A1 LEU 172 HD13 -0.05 0.00 -0.34 -0.04 0.93 0.51 2qt3A1 LEU 172 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.75 2qt3A1 ILE 173 H 0.02 0.44 -0.40 -0.55 8.25 7.77 2qt3A1 ILE 173 HA -0.03 0.01 0.47 -0.75 4.18 3.88 2qt3A1 ILE 173 HB 0.13 0.13 0.11 -0.04 1.89 2.22 2qt3A1 ILE 173 HG12 0.02 0.14 -0.04 -0.04 1.49 1.57 2qt3A1 ILE 173 HG13 0.28 -0.11 -0.09 -0.04 1.21 1.25 2qt3A1 ILE 173 HG23 0.06 0.00 -0.13 -0.04 0.93 0.81 2qt3A1 ILE 173 HD13 -0.05 -0.00 -0.18 -0.04 0.88 0.61 2qt3A1 ARG 174 H 0.01 0.38 -0.14 -0.55 8.46 8.15 2qt3A1 ARG 174 HA -0.13 0.09 0.44 -0.75 4.34 3.99 2qt3A1 ARG 174 HB2 0.04 0.10 0.24 -0.04 1.90 2.23 2qt3A1 ARG 174 HB3 0.12 0.00 -0.00 -0.04 1.80 1.88 2qt3A1 ARG 174 HG2 0.21 0.02 0.04 -0.04 1.67 1.90 2qt3A1 ARG 174 HG3 0.06 0.09 0.08 -0.04 1.67 1.86 2qt3A1 ARG 174 HD2 0.06 -0.05 0.00 -0.04 3.22 3.19 2qt3A1 ARG 174 HD3 0.15 0.03 -0.00 -0.04 3.22 3.36 2qt3A1 LYS 175 H -0.02 0.44 -0.16 -0.55 8.42 8.12 2qt3A1 LYS 175 HA -0.01 0.08 0.39 -0.75 4.32 4.02 2qt3A1 LYS 175 HB2 -0.02 0.06 0.09 -0.04 1.87 1.96 2qt3A1 LYS 175 HB3 -0.01 -0.02 -0.00 -0.04 1.79 1.71 2qt3A1 LYS 175 HG2 0.01 0.00 0.01 -0.04 1.46 1.44 2qt3A1 LYS 175 HG3 0.00 0.21 0.06 -0.04 1.46 1.69 2qt3A1 LYS 175 HD2 -0.01 -0.06 -0.05 -0.04 1.69 1.52 2qt3A1 LYS 175 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 2qt3A1 LYS 175 HE2 0.00 0.03 -0.05 -0.04 2.99 2.93 2qt3A1 LYS 175 HE3 0.00 -0.02 -0.16 -0.04 2.99 2.77 2qt3A1 SER 176 H -0.07 0.43 -0.23 -0.55 8.46 8.05 2qt3A1 SER 176 HA -0.05 -0.01 0.40 -0.75 4.49 4.07 2qt3A1 SER 176 HB2 -0.07 0.10 0.17 -0.04 3.95 4.11 2qt3A1 SER 176 HB3 -0.06 -0.08 0.03 -0.04 3.93 3.79 2qt3A1 LEU 177 H -0.24 0.61 -0.18 -0.55 8.37 8.01 2qt3A1 LEU 177 HA -0.21 0.05 0.50 -0.75 4.35 3.93 2qt3A1 LEU 177 HB2 -0.96 0.05 0.15 -0.04 1.64 0.83 2qt3A1 LEU 177 HB3 -0.94 0.07 -0.01 -0.04 1.64 0.72 2qt3A1 LEU 177 HG -0.19 0.01 0.03 -0.04 1.64 1.45 2qt3A1 LEU 177 HD13 -0.10 -0.03 -0.13 -0.04 0.93 0.63 2qt3A1 LEU 177 HD23 -0.10 -0.01 -0.17 -0.04 0.89 0.57 2qt3A1 ASP 178 H -0.26 0.44 -0.24 -0.55 8.40 7.79 2qt3A1 ASP 178 HA 0.08 0.08 0.46 -0.75 4.63 4.50 2qt3A1 ASP 178 HB2 0.06 0.10 0.13 -0.04 2.71 2.96 2qt3A1 ASP 178 HB3 0.01 0.02 0.12 -0.04 2.70 2.81 2qt3A1 MET 179 H -0.06 0.41 -0.22 -0.55 8.47 8.05 2qt3A1 MET 179 HA 0.00 0.02 0.45 -0.75 4.52 4.24 2qt3A1 MET 179 HB2 -0.03 0.06 0.09 -0.04 2.15 2.23 2qt3A1 MET 179 HB3 -0.00 -0.07 0.09 -0.04 2.03 2.00 2qt3A1 MET 179 HG2 -0.00 -0.04 0.01 -0.04 2.63 2.56 2qt3A1 MET 179 HG3 -0.02 0.34 0.04 -0.04 2.56 2.88 2qt3A1 MET 179 HE3 0.02 -0.01 -0.05 -0.04 2.10 2.02 2qt3A1 GLY 180 H -0.05 0.32 -0.68 -0.55 8.43 7.48 2qt3A1 GLY 180 HA2 -0.00 0.08 0.24 -0.51 4.01 3.81 2qt3A1 GLY 180 HA3 -0.01 0.13 0.93 -0.51 4.01 4.55 2qt3A1 CYS 181 H -0.06 0.30 0.09 -0.55 8.50 8.28 2qt3A1 CYS 181 HA -0.04 -0.09 0.43 -0.75 4.58 4.12 2qt3A1 CYS 181 HB2 -0.09 0.00 -0.05 -0.04 2.97 2.80 2qt3A1 CYS 181 HB3 -0.07 0.04 0.01 -0.04 2.97 2.91 2qt3A1 ASP 182 H -0.05 0.04 0.38 -0.55 8.40 8.22 2qt3A1 ASP 182 HA -0.02 0.23 0.65 -0.75 4.63 4.73 2qt3A1 ASP 182 HB2 -0.06 -0.13 0.08 -0.04 2.71 2.57 2qt3A1 ASP 182 HB3 -0.03 0.05 0.15 -0.04 2.70 2.82 2qt3A1 LEU 183 H -0.07 0.36 0.18 -0.55 8.37 8.29 2qt3A1 LEU 183 HA -0.02 0.31 0.74 -0.75 4.35 4.62 2qt3A1 LEU 183 HB2 -0.13 -0.19 -0.21 -0.04 1.64 1.08 2qt3A1 LEU 183 HB3 -0.07 0.02 -0.08 -0.04 1.64 1.47 2qt3A1 LEU 183 HG -0.05 0.16 -0.13 -0.04 1.64 1.58 2qt3A1 LEU 183 HD13 -0.09 -0.07 -0.40 -0.04 0.93 0.32 2qt3A1 LEU 183 HD23 -0.08 -0.01 -0.36 -0.04 0.89 0.39 2qt3A1 VAL 184 H -0.02 0.65 0.33 -0.55 8.24 8.64 2qt3A1 VAL 184 HA -0.02 0.14 1.00 -0.75 4.13 4.50 2qt3A1 VAL 184 HB 0.00 0.07 -0.11 -0.04 2.12 2.04 2qt3A1 VAL 184 HG13 0.01 0.04 -0.07 -0.04 0.97 0.91 2qt3A1 VAL 184 HG23 0.08 -0.03 -0.02 -0.04 0.95 0.94 2qt3A1 GLY 185 H 0.02 0.56 0.33 -0.55 8.43 8.79 2qt3A1 GLY 185 HA2 -0.20 0.02 0.56 -0.51 4.01 3.88 2qt3A1 GLY 185 HA3 -0.06 0.32 0.36 -0.51 4.01 4.13 2qt3A1 GLY 186 H -1.39 0.14 0.13 -0.55 8.43 6.77 2qt3A1 GLY 186 HA2 -0.33 0.14 0.93 -0.51 4.01 4.24 2qt3A1 GLY 186 HA3 -0.33 0.02 0.37 -0.51 4.01 3.55 2qt3A1 VAL 187 H -0.02 0.17 0.16 -0.55 8.24 8.00 2qt3A1 VAL 187 HA 0.23 0.33 1.07 -0.75 4.13 5.01 2qt3A1 VAL 187 HB 0.01 0.01 -0.12 -0.04 2.12 1.98 2qt3A1 VAL 187 HG13 0.19 -0.03 0.03 -0.04 0.97 1.13 2qt3A1 VAL 187 HG23 -0.14 0.09 -0.25 -0.04 0.95 0.61 2qt3A1 ASP 188 H 0.21 0.24 0.22 -0.55 8.40 8.51 2qt3A1 ASP 188 HA 0.13 0.07 0.46 -0.75 4.63 4.54 2qt3A1 ASP 188 HB2 0.11 0.08 0.06 -0.04 2.71 2.92 2qt3A1 ASP 188 HB3 0.10 -0.16 0.12 -0.04 2.70 2.72 2qt3A1 PRO 189 HA 0.16 0.11 0.44 -0.51 4.44 4.64 2qt3A1 PRO 189 HB2 0.01 -0.02 0.04 -0.04 2.28 2.27 2qt3A1 PRO 189 HB3 0.03 0.10 0.15 -0.04 2.02 2.26 2qt3A1 PRO 189 HG2 -0.25 0.13 -0.00 -0.04 2.03 1.86 2qt3A1 PRO 189 HG3 -0.06 0.08 -0.05 -0.04 2.03 1.96 2qt3A1 PRO 189 HD2 0.03 0.04 0.13 -0.04 3.68 3.84 2qt3A1 PRO 189 HD3 0.18 0.17 -0.15 -0.04 3.65 3.81 2qt3A1 ALA 190 H 0.08 0.02 -0.40 -0.55 8.40 7.55 2qt3A1 ALA 190 HA 0.07 0.13 0.72 -0.75 4.34 4.50 2qt3A1 ALA 190 HB3 0.09 0.01 0.05 -0.04 1.41 1.53 2qt3A1 THR 191 H 0.07 0.03 0.05 -0.55 8.28 7.88 2qt3A1 THR 191 HA 0.05 0.18 0.31 -0.75 4.39 4.18 2qt3A1 THR 191 HB 0.05 0.11 0.11 -0.04 4.32 4.54 2qt3A1 THR 191 HG23 0.05 -0.01 0.04 -0.04 1.22 1.26 2qt3A1 ARG 192 H 0.08 0.14 -0.36 -0.55 8.46 7.77 2qt3A1 ARG 192 HA 0.05 0.23 0.86 -0.75 4.34 4.73 2qt3A1 ARG 192 HB2 0.06 -0.13 -0.07 -0.04 1.90 1.72 2qt3A1 ARG 192 HB3 0.08 0.17 -0.04 -0.04 1.80 1.97 2qt3A1 ARG 192 HG2 0.00 -0.06 -0.21 -0.04 1.67 1.37 2qt3A1 ARG 192 HG3 0.03 0.02 -0.30 -0.04 1.67 1.38 2qt3A1 ARG 192 HD2 0.03 0.05 0.08 -0.04 3.22 3.34 2qt3A1 ARG 192 HD3 0.02 -0.07 -0.03 -0.04 3.22 3.09 2qt3A1 GLU 193 H 0.10 0.27 -0.04 -0.55 8.60 8.37 2qt3A1 GLU 193 HA 0.14 0.06 0.46 -0.75 4.29 4.20 2qt3A1 GLU 193 HB2 0.11 0.24 0.16 -0.04 2.09 2.57 2qt3A1 GLU 193 HB3 0.18 -0.03 0.07 -0.04 1.99 2.17 2qt3A1 GLU 193 HG2 0.16 0.09 -0.04 -0.04 2.34 2.51 2qt3A1 GLU 193 HG3 0.27 -0.00 0.05 -0.04 2.34 2.62 2qt3A1 ASN 194 H 0.05 0.33 -0.14 -0.55 8.53 8.22 2qt3A1 ASN 194 HA 0.02 0.03 0.35 -0.75 4.76 4.40 2qt3A1 ASN 194 HB2 0.01 0.22 -0.19 -0.04 2.88 2.89 2qt3A1 ASN 194 HB3 -0.00 -0.06 0.22 -0.04 2.79 2.91 2qt3A1 ASN 194 HD21 0.03 -0.04 -0.04 -0.04 7.03 6.94 2qt3A1 ASN 194 HD22 0.02 -0.06 0.02 -0.04 7.74 7.67 2qt3A1 ASN 195 H -0.01 0.40 -0.23 -0.55 8.53 8.14 2qt3A1 ASN 195 HA -0.10 0.05 0.50 -0.75 4.76 4.45 2qt3A1 ASN 195 HB2 -0.38 0.34 -0.25 -0.04 2.88 2.56 2qt3A1 ASN 195 HB3 -0.54 -0.10 0.05 -0.04 2.79 2.16 2qt3A1 ASN 195 HD21 -0.37 0.02 0.02 -0.04 7.03 6.66 2qt3A1 ASN 195 HD22 -0.88 0.13 0.00 -0.04 7.74 6.95 2qt3A1 VAL 196 H 0.02 0.20 0.07 -0.55 8.24 7.98 2qt3A1 VAL 196 HA 0.03 0.05 0.42 -0.75 4.13 3.88 2qt3A1 VAL 196 HB 0.10 0.02 0.08 -0.04 2.12 2.29 2qt3A1 VAL 196 HG13 -0.04 0.02 -0.15 -0.04 0.97 0.76 2qt3A1 VAL 196 HG23 0.14 -0.01 -0.12 -0.04 0.95 0.92 2qt3A1 GLU 197 H 0.01 0.12 -0.01 -0.55 8.60 8.17 2qt3A1 GLU 197 HA 0.01 0.14 0.43 -0.75 4.29 4.11 2qt3A1 GLU 197 HB2 -0.01 -0.02 0.06 -0.04 2.09 2.09 2qt3A1 GLU 197 HB3 0.00 0.10 0.00 -0.04 1.99 2.06 2qt3A1 GLU 197 HG2 0.04 -0.10 0.06 -0.04 2.34 2.29 2qt3A1 GLU 197 HG3 0.02 0.09 0.02 -0.04 2.34 2.42 2qt3A1 GLY 198 H -0.07 0.02 -0.28 -0.55 8.43 7.56 2qt3A1 GLY 198 HA2 0.06 0.12 0.34 -0.51 4.01 4.03 2qt3A1 GLY 198 HA3 -0.14 0.09 0.23 -0.51 4.01 3.68 2qt3A1 SER 199 H 0.06 0.52 -0.07 -0.55 8.46 8.42 2qt3A1 SER 199 HA 0.52 0.04 0.48 -0.75 4.49 4.78 2qt3A1 SER 199 HB2 0.48 -0.09 0.09 -0.04 3.95 4.39 2qt3A1 SER 199 HB3 0.42 -0.01 0.16 -0.04 3.93 4.46 2qt3A1 LEU 200 H 0.10 0.40 -0.18 -0.55 8.37 8.14 2qt3A1 LEU 200 HA 0.13 0.01 0.40 -0.75 4.35 4.13 2qt3A1 LEU 200 HB2 0.05 0.10 0.13 -0.04 1.64 1.88 2qt3A1 LEU 200 HB3 0.14 0.04 -0.04 -0.04 1.64 1.73 2qt3A1 LEU 200 HG -0.05 0.08 0.13 -0.04 1.64 1.76 2qt3A1 LEU 200 HD13 -0.07 0.00 -0.13 -0.04 0.93 0.69 2qt3A1 LEU 200 HD23 -0.40 -0.03 -0.05 -0.04 0.89 0.38 2qt3A1 ASP 201 H 0.10 0.54 -0.11 -0.55 8.40 8.38 2qt3A1 ASP 201 HA 0.12 0.07 0.38 -0.75 4.63 4.45 2qt3A1 ASP 201 HB2 0.06 0.05 0.16 -0.04 2.71 2.94 2qt3A1 ASP 201 HB3 0.03 -0.01 -0.02 -0.04 2.70 2.66 2qt3A1 LEU 202 H 0.08 0.46 -0.24 -0.55 8.37 8.12 2qt3A1 LEU 202 HA -0.06 0.05 0.43 -0.75 4.35 4.02 2qt3A1 LEU 202 HB2 -0.04 0.06 0.12 -0.04 1.64 1.74 2qt3A1 LEU 202 HB3 -0.19 0.03 0.15 -0.04 1.64 1.59 2qt3A1 LEU 202 HG -0.69 -0.02 -0.20 -0.04 1.64 0.68 2qt3A1 LEU 202 HD13 -0.16 -0.00 0.05 -0.04 0.93 0.78 2qt3A1 LEU 202 HD23 -0.53 -0.03 -0.02 -0.04 0.89 0.27 2qt3A1 CYS 203 H 0.02 0.52 -0.14 -0.55 8.50 8.34 2qt3A1 CYS 203 HA -0.12 -0.03 0.36 -0.75 4.58 4.04 2qt3A1 CYS 203 HB2 0.32 -0.02 0.11 -0.04 2.97 3.34 2qt3A1 CYS 203 HB3 0.13 0.14 0.10 -0.04 2.97 3.30 2qt3A1 PHE 204 H 0.16 0.49 -0.22 -0.55 8.34 8.23 2qt3A1 PHE 204 HA -0.14 0.07 0.43 -0.75 4.62 4.24 2qt3A1 PHE 204 HB2 -0.08 0.06 0.13 -0.04 3.15 3.22 2qt3A1 PHE 204 HB3 -0.17 0.03 -0.03 -0.04 3.06 2.84 2qt3A1 PHE 204 HD2 -0.32 0.10 -0.05 -0.04 7.28 6.97 2qt3A1 PHE 204 HE2 -0.09 -0.02 -0.08 -0.04 7.38 7.14 2qt3A1 PHE 204 HZ -0.01 0.02 -0.17 -0.04 7.32 7.13 2qt3A1 LYS 205 H 0.05 0.39 -0.24 -0.55 8.42 8.06 2qt3A1 LYS 205 HA 0.01 0.05 0.42 -0.75 4.32 4.04 2qt3A1 LYS 205 HB2 -0.00 0.05 0.14 -0.04 1.87 2.02 2qt3A1 LYS 205 HB3 -0.04 0.07 0.19 -0.04 1.79 1.97 2qt3A1 LYS 205 HG2 -0.01 -0.01 -0.13 -0.04 1.46 1.27 2qt3A1 LYS 205 HG3 -0.01 0.00 0.03 -0.04 1.46 1.45 2qt3A1 LYS 205 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 2qt3A1 LYS 205 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 2qt3A1 LYS 205 HE2 -0.06 0.02 0.01 -0.04 2.99 2.91 2qt3A1 LYS 205 HE3 -0.03 0.01 -0.06 -0.04 2.99 2.87 2qt3A1 LEU 206 H -0.04 0.53 -0.05 -0.55 8.37 8.27 2qt3A1 LEU 206 HA 0.09 0.01 0.39 -0.75 4.35 4.08 2qt3A1 LEU 206 HB2 -0.01 0.09 0.08 -0.04 1.64 1.76 2qt3A1 LEU 206 HB3 0.06 -0.02 -0.02 -0.04 1.64 1.62 2qt3A1 LEU 206 HG -0.15 0.19 0.06 -0.04 1.64 1.70 2qt3A1 LEU 206 HD13 -0.17 -0.05 -0.05 -0.04 0.93 0.62 2qt3A1 LEU 206 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 2qt3A1 ALA 207 H 0.00 0.43 -0.29 -0.55 8.40 8.00 2qt3A1 ALA 207 HA 0.11 -0.01 0.34 -0.75 4.34 4.02 2qt3A1 ALA 207 HB3 -0.01 0.09 0.09 -0.04 1.41 1.54 2qt3A1 LYS 208 H 0.03 0.56 -0.10 -0.55 8.42 8.35 2qt3A1 LYS 208 HA 0.16 0.07 0.49 -0.75 4.32 4.29 2qt3A1 LYS 208 HB2 0.02 0.07 0.18 -0.04 1.87 2.10 2qt3A1 LYS 208 HB3 0.04 -0.06 0.03 -0.04 1.79 1.76 2qt3A1 LYS 208 HG2 0.11 0.03 0.06 -0.04 1.46 1.62 2qt3A1 LYS 208 HG3 -0.11 0.07 0.09 -0.04 1.46 1.46 2qt3A1 LYS 208 HD2 -0.02 -0.06 -0.02 -0.04 1.69 1.54 2qt3A1 LYS 208 HD3 0.01 -0.06 0.02 -0.04 1.68 1.61 2qt3A1 LYS 208 HE2 -0.12 -0.03 0.04 -0.04 2.99 2.83 2qt3A1 LYS 208 HE3 -0.04 -0.10 0.02 -0.04 2.99 2.82 2qt3A1 GLU 209 H 0.04 0.44 -0.18 -0.55 8.60 8.35 2qt3A1 GLU 209 HA -0.10 -0.01 0.41 -0.75 4.29 3.84 2qt3A1 GLU 209 HB2 0.04 0.11 0.17 -0.04 2.09 2.38 2qt3A1 GLU 209 HB3 -0.38 -0.04 -0.02 -0.04 1.99 1.51 2qt3A1 GLU 209 HG2 -0.10 -0.04 0.05 -0.04 2.34 2.21 2qt3A1 GLU 209 HG3 -0.03 0.06 0.04 -0.04 2.34 2.38 2qt3A1 TYR 210 H 0.18 0.34 -0.32 -0.55 8.29 7.94 2qt3A1 TYR 210 HA 0.02 0.15 0.84 -0.75 4.56 4.82 2qt3A1 TYR 210 HB2 0.02 0.03 0.02 -0.04 3.06 3.09 2qt3A1 TYR 210 HB3 0.02 0.06 0.08 -0.04 2.98 3.09 2qt3A1 TYR 210 HD2 0.01 0.17 -0.04 -0.04 7.15 7.24 2qt3A1 TYR 210 HE2 0.00 -0.07 -0.04 -0.04 6.85 6.70 2qt3A1 ASP 211 H 0.10 0.16 -0.29 -0.55 8.40 7.83 2qt3A1 ASP 211 HA 0.15 0.00 0.37 -0.75 4.63 4.40 2qt3A1 ASP 211 HB2 0.05 -0.01 -0.03 -0.04 2.71 2.68 2qt3A1 ASP 211 HB3 0.05 0.09 -0.06 -0.04 2.70 2.75 2qt3A1 VAL 212 H 0.17 0.36 -0.03 -0.55 8.24 8.19 2qt3A1 VAL 212 HA 0.04 0.21 0.99 -0.75 4.13 4.62 2qt3A1 VAL 212 HB 0.03 0.15 0.04 -0.04 2.12 2.29 2qt3A1 VAL 212 HG13 0.07 0.05 -0.15 -0.04 0.97 0.90 2qt3A1 VAL 212 HG23 0.08 -0.03 -0.14 -0.04 0.95 0.82 2qt3A1 ASP 213 H 0.00 0.23 0.27 -0.55 8.40 8.36 2qt3A1 ASP 213 HA 0.08 0.16 0.68 -0.75 4.63 4.79 2qt3A1 ASP 213 HB2 -0.04 -0.05 0.12 -0.04 2.71 2.71 2qt3A1 ASP 213 HB3 -0.03 0.08 0.16 -0.04 2.70 2.87 2qt3A1 ILE 214 H 0.05 0.73 0.43 -0.55 8.25 8.91 2qt3A1 ILE 214 HA -0.02 0.26 1.16 -0.75 4.18 4.82 2qt3A1 ILE 214 HB -0.05 -0.01 0.15 -0.04 1.89 1.94 2qt3A1 ILE 214 HG12 -0.09 0.02 -0.12 -0.04 1.49 1.25 2qt3A1 ILE 214 HG13 0.06 0.10 -0.23 -0.04 1.21 1.10 2qt3A1 ILE 214 HG23 -0.00 -0.03 -0.10 -0.04 0.93 0.75 2qt3A1 ILE 214 HD13 -0.75 -0.03 -0.11 -0.04 0.88 -0.06 2qt3A1 ASP 215 H -0.03 0.50 0.16 -0.55 8.40 8.48 2qt3A1 ASP 215 HA -0.02 0.24 0.83 -0.75 4.63 4.93 2qt3A1 ASP 215 HB2 -0.08 0.12 -0.23 -0.04 2.71 2.47 2qt3A1 ASP 215 HB3 -0.05 -0.09 -0.04 -0.04 2.70 2.48 2qt3A1 TYR 216 H 0.09 0.74 0.28 -0.55 8.29 8.85 2qt3A1 TYR 216 HA 0.07 0.11 0.94 -0.75 4.56 4.93 2qt3A1 TYR 216 HB2 -0.05 0.14 0.09 -0.04 3.06 3.20 2qt3A1 TYR 216 HB3 -0.04 -0.08 -0.12 -0.04 2.98 2.70 2qt3A1 TYR 216 HD2 0.00 0.11 -0.21 -0.04 7.15 7.01 2qt3A1 TYR 216 HE2 0.07 0.07 -0.23 -0.04 6.85 6.72 2qt3A1 HIS 217 H 0.14 0.61 0.25 -0.55 8.41 8.86 2qt3A1 HIS 217 HA -0.24 0.12 0.65 -0.75 4.63 4.40 2qt3A1 HIS 217 HB2 0.13 0.17 0.27 -0.04 3.26 3.78 2qt3A1 HIS 217 HB3 -0.07 -0.14 0.01 -0.04 3.20 2.97 2qt3A1 HIS 217 HD2 -0.62 0.11 -0.15 -0.04 6.97 6.26 2qt3A1 HIS 217 HE1 0.04 -0.03 -0.15 -0.04 7.75 7.57 2qt3A1 ILE 218 H -0.27 0.63 0.19 -0.55 8.25 8.25 2qt3A1 ILE 218 HA -0.02 -0.02 1.03 -0.75 4.18 4.42 2qt3A1 ILE 218 HB -0.12 0.09 0.14 -0.04 1.89 1.96 2qt3A1 ILE 218 HG12 0.07 -0.04 -0.17 -0.04 1.49 1.31 2qt3A1 ILE 218 HG13 0.08 0.03 -0.56 -0.04 1.21 0.72 2qt3A1 ILE 218 HG23 -0.06 -0.02 -0.04 -0.04 0.93 0.77 2qt3A1 ILE 218 HD13 -0.11 0.02 -0.15 -0.04 0.88 0.59 2qt3A1 HIS 219 H -0.06 0.08 0.07 -0.55 8.41 7.95 2qt3A1 HIS 219 HA -0.75 0.14 0.71 -0.75 4.63 3.98 2qt3A1 HIS 219 HB2 -0.11 -0.04 -0.00 -0.04 3.26 3.08 2qt3A1 HIS 219 HB3 -0.26 0.07 0.01 -0.04 3.20 2.97 2qt3A1 HIS 219 HD2 -0.05 -0.07 -0.04 -0.04 6.97 6.76 2qt3A1 HIS 219 HE1 -0.24 0.03 -0.10 -0.04 7.75 7.39 2qt3A1 ASP 220 H 0.06 -0.06 0.02 -0.55 8.40 7.87 2qt3A1 ASP 220 HA 0.12 0.05 0.38 -0.75 4.63 4.41 2qt3A1 ASP 220 HB2 0.05 -0.02 0.04 -0.04 2.71 2.74 2qt3A1 ASP 220 HB3 0.06 0.09 -0.14 -0.04 2.70 2.67 2qt3A1 ILE 221 H 0.11 0.10 0.17 -0.55 8.25 8.09 2qt3A1 ILE 221 HA 0.11 0.12 0.60 -0.75 4.18 4.26 2qt3A1 ILE 221 HB 0.07 -0.03 0.10 -0.04 1.89 1.99 2qt3A1 ILE 221 HG12 0.07 -0.07 0.07 -0.04 1.49 1.52 2qt3A1 ILE 221 HG13 0.03 -0.04 -0.31 -0.04 1.21 0.85 2qt3A1 ILE 221 HG23 0.20 0.03 0.01 -0.04 0.93 1.12 2qt3A1 ILE 221 HD13 0.04 0.03 -0.02 -0.04 0.88 0.89 2qt3A1 GLY 222 H 0.03 0.16 0.15 -0.55 8.43 8.23 2qt3A1 GLY 222 HA2 -0.07 0.17 0.26 -0.51 4.01 3.86 2qt3A1 GLY 222 HA3 -0.07 0.07 0.39 -0.51 4.01 3.89 2qt3A1 THR 223 H -0.27 0.23 0.19 -0.55 8.28 7.88 2qt3A1 THR 223 HA -0.41 0.09 0.43 -0.75 4.39 3.74 2qt3A1 THR 223 HB -0.94 0.05 0.05 -0.04 4.32 3.45 2qt3A1 THR 223 HG23 -1.44 0.03 0.10 -0.04 1.22 -0.14 2qt3A1 VAL 224 H -0.05 0.21 -0.14 -0.55 8.24 7.71 2qt3A1 VAL 224 HA 0.13 0.11 0.42 -0.75 4.13 4.03 2qt3A1 VAL 224 HB 0.02 0.05 0.07 -0.04 2.12 2.22 2qt3A1 VAL 224 HG13 0.05 0.08 -0.16 -0.04 0.97 0.89 2qt3A1 VAL 224 HG23 0.09 -0.01 0.02 -0.04 0.95 1.00 2qt3A1 GLY 225 H 0.03 0.37 -0.59 -0.55 8.43 7.70 2qt3A1 GLY 225 HA2 0.05 -0.07 0.43 -0.51 4.01 3.91 2qt3A1 GLY 225 HA3 0.02 0.33 0.13 -0.51 4.01 3.97 2qt3A1 VAL 226 H 0.10 0.39 -0.14 -0.55 8.24 8.04 2qt3A1 VAL 226 HA 0.24 0.06 0.29 -0.75 4.13 3.97 2qt3A1 VAL 226 HB 0.42 0.03 0.03 -0.04 2.12 2.56 2qt3A1 VAL 226 HG13 0.59 0.01 -0.19 -0.04 0.97 1.33 2qt3A1 VAL 226 HG23 0.30 0.04 -0.16 -0.04 0.95 1.09 2qt3A1 TYR 227 H 0.36 0.55 -0.27 -0.55 8.29 8.38 2qt3A1 TYR 227 HA 0.24 0.08 0.40 -0.75 4.56 4.52 2qt3A1 TYR 227 HB2 0.29 0.06 0.08 -0.04 3.06 3.46 2qt3A1 TYR 227 HB3 0.14 0.02 0.12 -0.04 2.98 3.21 2qt3A1 TYR 227 HD2 0.11 0.01 -0.05 -0.04 7.15 7.17 2qt3A1 TYR 227 HE2 0.05 -0.01 -0.05 -0.04 6.85 6.79 2qt3A1 SER 228 H 0.16 0.43 -0.27 -0.55 8.46 8.24 2qt3A1 SER 228 HA -0.14 -0.01 0.37 -0.75 4.49 3.95 2qt3A1 SER 228 HB2 0.02 0.17 0.17 -0.04 3.95 4.27 2qt3A1 SER 228 HB3 -0.04 -0.07 0.03 -0.04 3.93 3.81 2qt3A1 ILE 229 H 0.06 0.49 -0.27 -0.55 8.25 7.99 2qt3A1 ILE 229 HA -0.01 0.02 0.42 -0.75 4.18 3.86 2qt3A1 ILE 229 HB 0.22 0.09 0.06 -0.04 1.89 2.22 2qt3A1 ILE 229 HG12 -0.03 -0.04 -0.03 -0.04 1.49 1.35 2qt3A1 ILE 229 HG13 -0.02 0.13 0.02 -0.04 1.21 1.30 2qt3A1 ILE 229 HG23 0.12 0.01 -0.13 -0.04 0.93 0.89 2qt3A1 ILE 229 HD13 -0.21 -0.02 -0.10 -0.04 0.88 0.51 2qt3A1 ASN 230 H 0.14 0.57 -0.16 -0.55 8.53 8.53 2qt3A1 ASN 230 HA 0.25 0.05 0.42 -0.75 4.76 4.73 2qt3A1 ASN 230 HB2 0.05 0.06 0.15 -0.04 2.88 3.10 2qt3A1 ASN 230 HB3 0.05 -0.03 -0.01 -0.04 2.79 2.76 2qt3A1 ASN 230 HD21 0.16 -0.01 -0.09 -0.04 7.03 7.05 2qt3A1 ASN 230 HD22 0.14 -0.05 -0.06 -0.04 7.74 7.73 2qt3A1 ARG 231 H -0.19 0.54 -0.17 -0.55 8.46 8.09 2qt3A1 ARG 231 HA -0.11 0.04 0.43 -0.75 4.34 3.95 2qt3A1 ARG 231 HB2 -0.22 0.09 0.10 -0.04 1.90 1.82 2qt3A1 ARG 231 HB3 -0.14 -0.04 -0.04 -0.04 1.80 1.54 2qt3A1 ARG 231 HG2 -0.99 0.21 0.01 -0.04 1.67 0.86 2qt3A1 ARG 231 HG3 -0.53 -0.13 -0.06 -0.04 1.67 0.90 2qt3A1 ARG 231 HD2 -0.18 0.03 -0.06 -0.04 3.22 2.97 2qt3A1 ARG 231 HD3 -0.19 -0.02 -0.04 -0.04 3.22 2.92 2qt3A1 LEU 232 H -0.05 0.41 -0.27 -0.55 8.37 7.91 2qt3A1 LEU 232 HA 0.07 0.01 0.37 -0.75 4.35 4.04 2qt3A1 LEU 232 HB2 -0.13 -0.06 0.07 -0.04 1.64 1.48 2qt3A1 LEU 232 HB3 -0.03 0.14 0.14 -0.04 1.64 1.84 2qt3A1 LEU 232 HG 0.03 0.07 -0.29 -0.04 1.64 1.41 2qt3A1 LEU 232 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.84 2qt3A1 LEU 232 HD23 -0.12 -0.02 -0.11 -0.04 0.89 0.61 2qt3A1 ALA 233 H 0.08 0.57 -0.13 -0.55 8.40 8.38 2qt3A1 ALA 233 HA 0.09 0.06 0.40 -0.75 4.34 4.14 2qt3A1 ALA 233 HB3 0.21 0.03 0.03 -0.04 1.41 1.64 2qt3A1 GLN 234 H 0.03 0.55 -0.18 -0.55 8.47 8.32 2qt3A1 GLN 234 HA 0.00 0.05 0.45 -0.75 4.36 4.11 2qt3A1 GLN 234 HB2 -0.01 0.09 0.13 -0.04 2.15 2.32 2qt3A1 GLN 234 HB3 -0.03 0.04 0.12 -0.04 2.02 2.10 2qt3A1 GLN 234 HG2 -0.02 -0.04 -0.01 -0.04 2.40 2.29 2qt3A1 GLN 234 HG3 -0.04 -0.02 -0.09 -0.04 2.39 2.21 2qt3A1 GLN 234 HE21 -0.01 0.03 0.02 -0.04 6.97 6.96 2qt3A1 GLN 234 HE22 -0.03 -0.03 0.04 -0.04 7.69 7.63 2qt3A1 LYS 235 H -0.04 0.58 -0.16 -0.55 8.42 8.25 2qt3A1 LYS 235 HA -0.21 0.00 0.45 -0.75 4.32 3.81 2qt3A1 LYS 235 HB2 -0.06 0.10 0.06 -0.04 1.87 1.93 2qt3A1 LYS 235 HB3 -0.59 -0.03 -0.01 -0.04 1.79 1.12 2qt3A1 LYS 235 HG2 -0.13 -0.04 -0.00 -0.04 1.46 1.24 2qt3A1 LYS 235 HG3 -0.07 0.16 0.06 -0.04 1.46 1.56 2qt3A1 LYS 235 HD2 0.04 -0.03 -0.13 -0.04 1.69 1.53 2qt3A1 LYS 235 HD3 -0.04 -0.01 -0.12 -0.04 1.68 1.48 2qt3A1 LYS 235 HE2 -0.04 -0.03 -0.07 -0.04 2.99 2.81 2qt3A1 LYS 235 HE3 0.00 -0.06 0.02 -0.04 2.99 2.91 2qt3A1 THR 236 H 0.02 0.30 -0.57 -0.55 8.28 7.47 2qt3A1 THR 236 HA 0.16 0.04 0.36 -0.75 4.39 4.20 2qt3A1 THR 236 HB 0.10 0.25 0.19 -0.04 4.32 4.81 2qt3A1 THR 236 HG23 0.17 0.01 -0.28 -0.04 1.22 1.08 2qt3A1 ILE 237 H 0.00 0.41 -0.11 -0.55 8.25 8.00 2qt3A1 ILE 237 HA 0.02 0.03 0.43 -0.75 4.18 3.90 2qt3A1 ILE 237 HB -0.01 0.09 0.18 -0.04 1.89 2.11 2qt3A1 ILE 237 HG12 0.03 0.05 0.01 -0.04 1.49 1.54 2qt3A1 ILE 237 HG13 0.03 0.15 0.13 -0.04 1.21 1.48 2qt3A1 ILE 237 HG23 -0.00 -0.01 -0.08 -0.04 0.93 0.79 2qt3A1 ILE 237 HD13 0.02 -0.03 -0.06 -0.04 0.88 0.77 2qt3A1 GLU 238 H -0.09 0.45 -0.11 -0.55 8.60 8.30 2qt3A1 GLU 238 HA -0.06 0.01 0.36 -0.75 4.29 3.85 2qt3A1 GLU 238 HB2 -0.18 0.01 0.16 -0.04 2.09 2.04 2qt3A1 GLU 238 HB3 -0.13 -0.03 -0.02 -0.04 1.99 1.77 2qt3A1 GLU 238 HG2 -0.06 -0.04 0.03 -0.04 2.34 2.24 2qt3A1 GLU 238 HG3 -0.06 0.06 0.06 -0.04 2.34 2.35 2qt3A1 ASN 239 H -0.24 0.49 -0.33 -0.55 8.53 7.90 2qt3A1 ASN 239 HA -0.11 0.09 0.62 -0.75 4.76 4.61 2qt3A1 ASN 239 HB2 -0.47 0.08 0.07 -0.04 2.88 2.52 2qt3A1 ASN 239 HB3 -0.21 -0.00 0.13 -0.04 2.79 2.67 2qt3A1 ASN 239 HD21 -0.51 -0.15 -0.03 -0.04 7.03 6.30 2qt3A1 ASN 239 HD22 -0.73 0.55 0.12 -0.04 7.74 7.65 2qt3A1 GLY 240 H 0.01 0.45 -0.54 -0.55 8.43 7.80 2qt3A1 GLY 240 HA2 0.06 -0.01 0.35 -0.51 4.01 3.91 2qt3A1 GLY 240 HA3 0.08 -0.00 0.41 -0.51 4.01 3.99 2qt3A1 TYR 241 H 0.20 0.64 -0.07 -0.55 8.29 8.51 2qt3A1 TYR 241 HA 0.06 0.27 0.86 -0.75 4.56 5.00 2qt3A1 TYR 241 HB2 0.23 0.02 -0.03 -0.04 3.06 3.24 2qt3A1 TYR 241 HB3 0.21 -0.16 0.09 -0.04 2.98 3.08 2qt3A1 TYR 241 HD2 0.10 0.06 -0.23 -0.04 7.15 7.04 2qt3A1 TYR 241 HE2 0.04 0.04 0.00 -0.04 6.85 6.90 2qt3A1 LYS 242 H 0.08 0.08 -0.19 -0.55 8.42 7.83 2qt3A1 LYS 242 HA 0.06 0.16 0.39 -0.75 4.32 4.18 2qt3A1 LYS 242 HB2 0.02 -0.03 0.05 -0.04 1.87 1.87 2qt3A1 LYS 242 HB3 0.02 0.06 -0.11 -0.04 1.79 1.72 2qt3A1 LYS 242 HG2 0.04 0.00 0.07 -0.04 1.46 1.54 2qt3A1 LYS 242 HG3 0.04 -0.08 0.05 -0.04 1.46 1.43 2qt3A1 LYS 242 HD2 0.02 -0.05 0.02 -0.04 1.69 1.64 2qt3A1 LYS 242 HD3 0.02 0.11 0.03 -0.04 1.68 1.81 2qt3A1 LYS 242 HE2 0.02 0.03 0.05 -0.04 2.99 3.06 2qt3A1 LYS 242 HE3 0.02 -0.04 0.06 -0.04 2.99 2.98 2qt3A1 GLY 243 H 0.02 0.35 0.29 -0.55 8.43 8.54 2qt3A1 GLY 243 HA2 -0.02 0.21 0.47 -0.51 4.01 4.16 2qt3A1 GLY 243 HA3 -0.02 0.04 0.52 -0.51 4.01 4.05 2qt3A1 ARG 244 H 0.00 0.57 -0.24 -0.55 8.46 8.25 2qt3A1 ARG 244 HA -0.08 0.22 0.90 -0.75 4.34 4.63 2qt3A1 ARG 244 HB2 -0.27 0.04 0.06 -0.04 1.90 1.69 2qt3A1 ARG 244 HB3 -0.30 -0.10 0.17 -0.04 1.80 1.53 2qt3A1 ARG 244 HG2 -0.19 0.01 -0.18 -0.04 1.67 1.27 2qt3A1 ARG 244 HG3 -0.19 0.16 -0.35 -0.04 1.67 1.24 2qt3A1 ARG 244 HD2 -0.33 -0.00 -0.04 -0.04 3.22 2.80 2qt3A1 ARG 244 HD3 -1.08 -0.00 -0.01 -0.04 3.22 2.09 2qt3A1 VAL 245 H 0.00 0.15 -0.09 -0.55 8.24 7.75 2qt3A1 VAL 245 HA 0.01 0.29 1.13 -0.75 4.13 4.80 2qt3A1 VAL 245 HB 0.04 -0.04 0.01 -0.04 2.12 2.09 2qt3A1 VAL 245 HG13 -0.01 -0.04 -0.17 -0.04 0.97 0.71 2qt3A1 VAL 245 HG23 0.24 0.03 -0.16 -0.04 0.95 1.02 2qt3A1 THR 246 H -0.05 0.61 0.33 -0.55 8.28 8.62 2qt3A1 THR 246 HA -0.20 0.29 1.01 -0.75 4.39 4.75 2qt3A1 THR 246 HB -0.07 -0.08 0.08 -0.04 4.32 4.21 2qt3A1 THR 246 HG23 -0.10 -0.04 -0.44 -0.04 1.22 0.60 2qt3A1 THR 247 H -0.34 0.82 0.34 -0.55 8.28 8.55 2qt3A1 THR 247 HA -0.08 0.09 0.95 -0.75 4.39 4.60 2qt3A1 THR 247 HB -0.36 0.08 0.14 -0.04 4.32 4.13 2qt3A1 THR 247 HG23 -0.02 -0.05 -0.16 -0.04 1.22 0.95 2qt3A1 SER 248 H -0.18 0.80 0.26 -0.55 8.46 8.79 2qt3A1 SER 248 HA -0.27 0.16 0.82 -0.75 4.49 4.44 2qt3A1 SER 248 HB2 -0.59 -0.03 -0.04 -0.04 3.95 3.25 2qt3A1 SER 248 HB3 -1.02 -0.06 -0.11 -0.04 3.93 2.70 2qt3A1 HIS 249 H -0.41 0.72 0.24 -0.55 8.41 8.41 2qt3A1 HIS 249 HA -0.26 -0.03 0.44 -0.75 4.63 4.03 2qt3A1 HIS 249 HB2 -0.88 0.21 0.34 -0.04 3.26 2.89 2qt3A1 HIS 249 HB3 -1.59 -0.07 0.04 -0.04 3.20 1.54 2qt3A1 HIS 249 HD2 -0.12 -0.04 -0.01 -0.04 6.97 6.76 2qt3A1 HIS 249 HE1 -0.19 -0.01 -0.14 -0.04 7.75 7.37 2qt3A1 ALA 250 H -0.30 0.45 0.11 -0.55 8.40 8.12 2qt3A1 ALA 250 HA -0.31 0.02 0.31 -0.75 4.34 3.60 2qt3A1 ALA 250 HB3 -0.42 0.05 -0.10 -0.04 1.41 0.90 2qt3A1 TRP 251 H -0.20 0.16 -0.15 -0.55 7.97 7.24 2qt3A1 TRP 251 HA -0.03 0.17 0.36 -0.75 4.62 4.36 2qt3A1 TRP 251 HB2 -0.02 0.07 0.01 -0.04 3.23 3.24 2qt3A1 TRP 251 HB3 -0.02 -0.00 0.04 -0.04 3.23 3.21 2qt3A1 TRP 251 HD1 -0.01 0.10 -0.10 -0.04 7.22 7.16 2qt3A1 TRP 251 HE1 -0.05 -0.05 -0.11 -0.04 10.20 9.95 2qt3A1 TRP 251 HE3 0.03 0.12 0.05 -0.04 7.59 7.74 2qt3A1 TRP 251 HZ2 -0.30 -0.00 -0.06 -0.04 7.44 7.04 2qt3A1 TRP 251 HZ3 -0.01 -0.04 -0.02 -0.04 7.13 7.02 2qt3A1 TRP 251 HH2 -0.10 0.00 -0.03 -0.04 7.19 7.02 2qt3A1 CYS 252 H -0.01 0.14 -0.43 -0.55 8.50 7.66 2qt3A1 CYS 252 HA 0.07 -0.20 0.42 -0.75 4.58 4.11 2qt3A1 CYS 252 HB2 0.01 0.15 0.01 -0.04 2.97 3.09 2qt3A1 CYS 252 HB3 -0.00 0.34 0.12 -0.04 2.97 3.38 2qt3A1 PHE 253 H -0.12 0.51 -0.42 -0.55 8.34 7.76 2qt3A1 PHE 253 HA 0.06 0.01 0.39 -0.75 4.62 4.32 2qt3A1 PHE 253 HB2 -0.00 0.13 0.03 -0.04 3.15 3.27 2qt3A1 PHE 253 HB3 -0.00 0.02 0.04 -0.04 3.06 3.07 2qt3A1 PHE 253 HD2 -0.07 0.00 -0.10 -0.04 7.28 7.07 2qt3A1 PHE 253 HE2 -0.55 0.00 -0.11 -0.04 7.38 6.68 2qt3A1 PHE 253 HZ -0.21 0.02 -0.11 -0.04 7.32 6.98 2qt3A1 ALA 254 H 0.15 0.53 -0.25 -0.55 8.40 8.28 2qt3A1 ALA 254 HA 0.09 0.29 0.44 -0.75 4.34 4.40 2qt3A1 ALA 254 HB3 0.06 -0.02 -0.03 -0.04 1.41 1.37 2qt3A1 ASP 255 H 0.07 0.06 -0.12 -0.55 8.40 7.86 2qt3A1 ASP 255 HA 0.02 0.34 1.05 -0.75 4.63 5.29 2qt3A1 ASP 255 HB2 -0.01 0.00 0.10 -0.04 2.71 2.77 2qt3A1 ASP 255 HB3 0.01 0.04 -0.08 -0.04 2.70 2.63 2qt3A1 ALA 256 H 0.05 0.45 0.08 -0.55 8.40 8.44 2qt3A1 ALA 256 HA -0.15 -0.04 0.50 -0.75 4.34 3.89 2qt3A1 ALA 256 HB3 -0.03 -0.02 -0.08 -0.04 1.41 1.24 2qt3A1 PRO 257 HA 0.03 0.13 0.43 -0.51 4.44 4.52 2qt3A1 PRO 257 HB2 0.28 -0.13 0.10 -0.04 2.28 2.49 2qt3A1 PRO 257 HB3 0.11 0.08 0.14 -0.04 2.02 2.30 2qt3A1 PRO 257 HG2 -0.14 0.04 0.11 -0.04 2.03 2.01 2qt3A1 PRO 257 HG3 -0.07 0.13 0.13 -0.04 2.03 2.18 2qt3A1 PRO 257 HD2 -0.75 0.02 0.19 -0.04 3.68 3.10 2qt3A1 PRO 257 HD3 -0.31 0.10 0.27 -0.04 3.65 3.67 2qt3A1 SER 258 H 0.07 0.21 0.19 -0.55 8.46 8.39 2qt3A1 SER 258 HA 0.08 0.16 0.42 -0.75 4.49 4.39 2qt3A1 SER 258 HB2 0.03 0.03 0.09 -0.04 3.95 4.06 2qt3A1 SER 258 HB3 0.04 0.12 0.15 -0.04 3.93 4.20 2qt3A1 GLU 259 H 0.16 0.06 -0.33 -0.55 8.60 7.94 2qt3A1 GLU 259 HA 0.07 0.11 0.37 -0.75 4.29 4.08 2qt3A1 GLU 259 HB2 0.25 -0.03 -0.01 -0.04 2.09 2.26 2qt3A1 GLU 259 HB3 0.07 0.06 -0.01 -0.04 1.99 2.06 2qt3A1 GLU 259 HG2 0.08 0.05 0.01 -0.04 2.34 2.44 2qt3A1 GLU 259 HG3 0.06 0.06 0.01 -0.04 2.34 2.42 2qt3A1 TRP 260 H 0.49 0.33 -0.34 -0.55 7.97 7.90 2qt3A1 TRP 260 HA 0.03 0.07 0.42 -0.75 4.62 4.39 2qt3A1 TRP 260 HB2 0.08 0.25 0.03 -0.04 3.23 3.55 2qt3A1 TRP 260 HB3 0.11 -0.04 -0.09 -0.04 3.23 3.17 2qt3A1 TRP 260 HD1 0.03 -0.10 -0.04 -0.04 7.22 7.08 2qt3A1 TRP 260 HE1 0.03 0.03 -0.01 -0.04 10.20 10.21 2qt3A1 TRP 260 HE3 0.13 -0.01 -0.07 -0.04 7.59 7.60 2qt3A1 TRP 260 HZ2 0.03 0.03 -0.00 -0.04 7.44 7.45 2qt3A1 TRP 260 HZ3 0.15 0.01 -0.02 -0.04 7.13 7.22 2qt3A1 TRP 260 HH2 0.03 0.01 -0.02 -0.04 7.19 7.17 2qt3A1 LEU 261 H 0.20 0.28 -0.22 -0.55 8.37 8.08 2qt3A1 LEU 261 HA 0.06 0.04 0.44 -0.75 4.35 4.13 2qt3A1 LEU 261 HB2 0.01 -0.00 0.05 -0.04 1.64 1.65 2qt3A1 LEU 261 HB3 -0.00 0.11 0.12 -0.04 1.64 1.82 2qt3A1 LEU 261 HG -0.16 0.02 -0.21 -0.04 1.64 1.25 2qt3A1 LEU 261 HD13 -0.67 -0.02 -0.00 -0.04 0.93 0.19 2qt3A1 LEU 261 HD23 -0.25 0.01 -0.01 -0.04 0.89 0.60 2qt3A1 ASP 262 H 0.03 0.49 -0.13 -0.55 8.40 8.24 2qt3A1 ASP 262 HA -0.05 0.06 0.39 -0.75 4.63 4.27 2qt3A1 ASP 262 HB2 -0.00 0.03 0.14 -0.04 2.71 2.84 2qt3A1 ASP 262 HB3 -0.02 -0.00 -0.00 -0.04 2.70 2.63 2qt3A1 GLU 263 H -0.05 0.40 -0.22 -0.55 8.60 8.19 2qt3A1 GLU 263 HA -0.09 0.13 0.59 -0.75 4.29 4.17 2qt3A1 GLU 263 HB2 -0.12 -0.03 0.10 -0.04 2.09 2.00 2qt3A1 GLU 263 HB3 -0.10 -0.01 0.08 -0.04 1.99 1.92 2qt3A1 GLU 263 HG2 -0.17 0.14 0.13 -0.04 2.34 2.40 2qt3A1 GLU 263 HG3 -0.16 0.06 -0.17 -0.04 2.34 2.03 2qt3A1 ALA 264 H -0.13 0.26 -0.45 -0.55 8.40 7.54 2qt3A1 ALA 264 HA -0.28 0.10 0.74 -0.75 4.34 4.15 2qt3A1 ALA 264 HB3 -0.33 0.00 0.05 -0.04 1.41 1.09 2qt3A1 ILE 265 H -0.20 0.41 -0.10 -0.55 8.25 7.80 2qt3A1 ILE 265 HA -0.11 -0.02 0.37 -0.75 4.18 3.67 2qt3A1 ILE 265 HB -0.08 0.16 0.15 -0.04 1.89 2.08 2qt3A1 ILE 265 HG12 0.00 -0.05 0.01 -0.04 1.49 1.40 2qt3A1 ILE 265 HG13 -0.10 0.17 0.06 -0.04 1.21 1.29 2qt3A1 ILE 265 HG23 -0.00 -0.00 -0.15 -0.04 0.93 0.74 2qt3A1 ILE 265 HD13 -0.06 -0.02 -0.06 -0.04 0.88 0.70 2qt3A1 PRO 266 HA -0.02 0.08 0.42 -0.51 4.44 4.42 2qt3A1 PRO 266 HB2 -0.06 0.05 -0.01 -0.04 2.28 2.21 2qt3A1 PRO 266 HB3 -0.03 0.02 0.05 -0.04 2.02 2.02 2qt3A1 PRO 266 HG2 -0.06 0.05 0.04 -0.04 2.03 2.02 2qt3A1 PRO 266 HG3 -0.04 0.03 0.03 -0.04 2.03 2.01 2qt3A1 PRO 266 HD2 -0.13 0.18 -0.46 -0.04 3.68 3.24 2qt3A1 PRO 266 HD3 -0.09 0.22 0.05 -0.04 3.65 3.79 2qt3A1 LEU 267 H -0.17 0.27 -0.37 -0.55 8.37 7.55 2qt3A1 LEU 267 HA -0.01 0.05 0.46 -0.75 4.35 4.10 2qt3A1 LEU 267 HB2 -0.07 -0.01 0.09 -0.04 1.64 1.60 2qt3A1 LEU 267 HB3 -0.23 0.17 0.16 -0.04 1.64 1.71 2qt3A1 LEU 267 HG 0.12 -0.01 -0.28 -0.04 1.64 1.43 2qt3A1 LEU 267 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.85 2qt3A1 LEU 267 HD23 0.01 0.00 0.02 -0.04 0.89 0.89 2qt3A1 TYR 268 H -0.15 0.47 -0.11 -0.55 8.29 7.94 2qt3A1 TYR 268 HA 0.09 -0.01 0.48 -0.75 4.56 4.37 2qt3A1 TYR 268 HB2 0.13 0.12 0.11 -0.04 3.06 3.38 2qt3A1 TYR 268 HB3 0.27 0.01 -0.01 -0.04 2.98 3.21 2qt3A1 TYR 268 HD2 0.09 -0.00 -0.14 -0.04 7.15 7.06 2qt3A1 TYR 268 HE2 0.04 -0.04 -0.17 -0.04 6.85 6.64 2qt3A1 LYS 269 H 0.11 0.59 -0.06 -0.55 8.42 8.50 2qt3A1 LYS 269 HA 0.10 0.08 0.47 -0.75 4.32 4.21 2qt3A1 LYS 269 HB2 0.04 0.04 0.13 -0.04 1.87 2.03 2qt3A1 LYS 269 HB3 0.04 -0.00 0.03 -0.04 1.79 1.82 2qt3A1 LYS 269 HG2 0.07 0.04 -0.06 -0.04 1.46 1.47 2qt3A1 LYS 269 HG3 0.08 0.12 0.04 -0.04 1.46 1.66 2qt3A1 LYS 269 HD2 0.03 -0.01 -0.07 -0.04 1.69 1.59 2qt3A1 LYS 269 HD3 0.02 -0.08 -0.06 -0.04 1.68 1.52 2qt3A1 LYS 269 HE2 0.02 -0.06 0.00 -0.04 2.99 2.90 2qt3A1 LYS 269 HE3 0.03 -0.04 -0.00 -0.04 2.99 2.93 2qt3A1 ASP 270 H 0.05 0.45 -0.18 -0.55 8.40 8.17 2qt3A1 ASP 270 HA 0.03 0.06 0.43 -0.75 4.63 4.40 2qt3A1 ASP 270 HB2 0.01 0.03 0.13 -0.04 2.71 2.84 2qt3A1 ASP 270 HB3 0.02 0.02 0.13 -0.04 2.70 2.83 2qt3A1 SER 271 H 0.09 0.33 -0.32 -0.55 8.46 8.01 2qt3A1 SER 271 HA 0.05 0.12 0.70 -0.75 4.49 4.60 2qt3A1 SER 271 HB2 0.07 -0.06 0.14 -0.04 3.95 4.07 2qt3A1 SER 271 HB3 0.08 0.03 0.09 -0.04 3.93 4.08 2qt3A1 GLY 272 H 0.06 0.27 -0.41 -0.55 8.43 7.81 2qt3A1 GLY 272 HA2 0.04 0.09 0.34 -0.51 4.01 3.96 2qt3A1 GLY 272 HA3 0.02 -0.01 0.44 -0.51 4.01 3.95 2qt3A1 MET 273 H 0.06 0.28 -0.05 -0.55 8.47 8.21 2qt3A1 MET 273 HA -0.13 0.09 0.39 -0.75 4.52 4.13 2qt3A1 MET 273 HB2 -0.04 -0.04 0.07 -0.04 2.15 2.09 2qt3A1 MET 273 HB3 -0.07 -0.06 0.06 -0.04 2.03 1.92 2qt3A1 MET 273 HG2 -0.63 -0.12 -0.11 -0.04 2.63 1.73 2qt3A1 MET 273 HG3 -1.34 0.07 -0.31 -0.04 2.56 0.94 2qt3A1 MET 273 HE3 -0.03 -0.01 -0.16 -0.04 2.10 1.87 2qt3A1 LYS 274 H -0.27 0.45 0.42 -0.55 8.42 8.47 2qt3A1 LYS 274 HA -0.08 0.21 0.98 -0.75 4.32 4.68 2qt3A1 LYS 274 HB2 -0.13 -0.03 0.12 -0.04 1.87 1.80 2qt3A1 LYS 274 HB3 -0.07 -0.07 0.07 -0.04 1.79 1.68 2qt3A1 LYS 274 HG2 -0.04 -0.04 -0.08 -0.04 1.46 1.25 2qt3A1 LYS 274 HG3 -0.07 0.16 0.01 -0.04 1.46 1.51 2qt3A1 LYS 274 HD2 -0.06 -0.14 -0.08 -0.04 1.69 1.37 2qt3A1 LYS 274 HD3 -0.05 0.02 -0.01 -0.04 1.68 1.61 2qt3A1 LYS 274 HE2 -0.06 -0.03 -0.18 -0.04 2.99 2.68 2qt3A1 LYS 274 HE3 -0.07 -0.16 -0.12 -0.04 2.99 2.60 2qt3A1 PHE 275 H 0.11 0.71 0.37 -0.55 8.34 8.97 2qt3A1 PHE 275 HA -0.07 0.25 1.00 -0.75 4.62 5.05 2qt3A1 PHE 275 HB2 0.01 0.04 -0.02 -0.04 3.15 3.14 2qt3A1 PHE 275 HB3 -0.00 -0.05 -0.06 -0.04 3.06 2.90 2qt3A1 PHE 275 HD2 -0.04 0.07 -0.17 -0.04 7.28 7.11 2qt3A1 PHE 275 HE2 -0.14 -0.03 -0.15 -0.04 7.38 7.01 2qt3A1 PHE 275 HZ -1.05 -0.04 -0.14 -0.04 7.32 6.04 2qt3A1 VAL 276 H 0.05 0.41 0.20 -0.55 8.24 8.35 2qt3A1 VAL 276 HA 0.01 0.19 0.66 -0.75 4.13 4.24 2qt3A1 VAL 276 HB -0.13 -0.13 -0.09 -0.04 2.12 1.73 2qt3A1 VAL 276 HG13 -0.06 -0.02 -0.56 -0.04 0.97 0.29 2qt3A1 VAL 276 HG23 -0.03 0.04 -0.36 -0.04 0.95 0.56 2qt3A1 THR 277 H 0.01 0.74 0.15 -0.55 8.28 8.64 2qt3A1 THR 277 HA 0.02 0.09 0.90 -0.75 4.39 4.65 2qt3A1 THR 277 HB 0.07 0.05 -0.08 -0.04 4.32 4.32 2qt3A1 THR 277 HG23 0.06 0.05 -0.03 -0.04 1.22 1.26 2qt3A1 CYS 278 H 0.09 0.16 0.06 -0.55 8.50 8.26 2qt3A1 CYS 278 HA -0.09 0.13 0.84 -0.75 4.58 4.71 2qt3A1 CYS 278 HB2 0.09 -0.02 -0.02 -0.04 2.97 2.98 2qt3A1 CYS 278 HB3 -0.15 0.10 -0.30 -0.04 2.97 2.57 2qt3A1 PHE 279 H -0.14 0.50 0.27 -0.55 8.34 8.42 2qt3A1 PHE 279 HA -0.01 0.07 0.36 -0.75 4.62 4.29 2qt3A1 PHE 279 HB2 -0.05 0.07 0.14 -0.04 3.15 3.27 2qt3A1 PHE 279 HB3 -0.03 0.02 0.09 -0.04 3.06 3.09 2qt3A1 PHE 279 HD2 -0.06 0.02 -0.18 -0.04 7.28 7.02 2qt3A1 PHE 279 HE2 -0.05 -0.05 -0.20 -0.04 7.38 7.04 2qt3A1 PHE 279 HZ -0.06 -0.13 -0.13 -0.04 7.32 6.95 2qt3A1 SER 280 H -0.27 0.05 -0.62 -0.55 8.46 7.08 2qt3A1 SER 280 HA -0.05 0.17 0.65 -0.75 4.49 4.50 2qt3A1 SER 280 HB2 -0.03 -0.04 0.10 -0.04 3.95 3.93 2qt3A1 SER 280 HB3 -0.21 0.05 0.03 -0.04 3.93 3.75 2qt3A1 SER 281 H 0.02 0.29 -0.20 -0.55 8.46 8.03 2qt3A1 SER 281 HA -0.10 0.17 0.40 -0.75 4.49 4.20 2qt3A1 SER 281 HB2 -0.16 -0.04 0.09 -0.04 3.95 3.79 2qt3A1 SER 281 HB3 0.08 0.09 -0.21 -0.04 3.93 3.85 2qt3A1 THR 282 H 0.05 0.15 0.10 -0.55 8.28 8.04 2qt3A1 THR 282 HA 0.12 -0.02 0.33 -0.75 4.39 4.07 2qt3A1 THR 282 HB 0.04 0.01 0.02 -0.04 4.32 4.35 2qt3A1 THR 282 HG23 0.05 0.04 -0.17 -0.04 1.22 1.10 2qt3A1 PRO 283 HA -0.13 0.16 0.51 -0.51 4.44 4.47 2qt3A1 PRO 283 HB2 -0.01 -0.09 0.07 -0.04 2.28 2.20 2qt3A1 PRO 283 HB3 -0.10 0.02 0.11 -0.04 2.02 2.01 2qt3A1 PRO 283 HG2 -0.01 -0.04 0.15 -0.04 2.03 2.09 2qt3A1 PRO 283 HG3 -0.44 0.10 0.13 -0.04 2.03 1.78 2qt3A1 PRO 283 HD2 0.11 0.03 0.20 -0.04 3.68 3.98 2qt3A1 PRO 283 HD3 0.06 0.11 0.21 -0.04 3.65 3.98 2qt3A1 PRO 284 HA -0.02 0.25 0.37 -0.51 4.44 4.53 2qt3A1 PRO 284 HB2 -0.03 -0.10 0.10 -0.04 2.28 2.22 2qt3A1 PRO 284 HB3 -0.03 0.19 0.18 -0.04 2.02 2.32 2qt3A1 PRO 284 HG2 -0.05 -0.03 0.12 -0.04 2.03 2.03 2qt3A1 PRO 284 HG3 -0.05 0.10 0.15 -0.04 2.03 2.20 2qt3A1 PRO 284 HD2 -0.07 0.00 0.23 -0.04 3.68 3.80 2qt3A1 PRO 284 HD3 -0.09 0.20 0.23 -0.04 3.65 3.95 2qt3A1 THR 285 H -0.02 0.01 -0.27 -0.55 8.28 7.46 2qt3A1 THR 285 HA 0.00 0.22 0.70 -0.75 4.39 4.55 2qt3A1 THR 285 HB 0.01 0.04 0.20 -0.04 4.32 4.53 2qt3A1 THR 285 HG23 -0.01 -0.01 -0.01 -0.04 1.22 1.15 2qt3A1 MET 286 H 0.02 0.58 -0.47 -0.55 8.47 8.05 2qt3A1 MET 286 HA 0.08 0.02 0.32 -0.75 4.52 4.19 2qt3A1 MET 286 HB2 0.07 -0.00 0.12 -0.04 2.15 2.29 2qt3A1 MET 286 HB3 0.05 0.01 0.03 -0.04 2.03 2.08 2qt3A1 MET 286 HG2 0.10 -0.05 -0.09 -0.04 2.63 2.55 2qt3A1 MET 286 HG3 0.09 -0.03 -0.25 -0.04 2.56 2.33 2qt3A1 MET 286 HE3 0.17 0.02 -0.08 -0.04 2.10 2.17 2qt3A1 PRO 287 HA 0.01 0.10 0.45 -0.51 4.44 4.50 2qt3A1 PRO 287 HB2 -0.04 -0.10 0.16 -0.04 2.28 2.26 2qt3A1 PRO 287 HB3 0.00 0.12 0.11 -0.04 2.02 2.20 2qt3A1 PRO 287 HG2 -0.04 -0.03 -0.03 -0.04 2.03 1.89 2qt3A1 PRO 287 HG3 -0.02 0.07 0.04 -0.04 2.03 2.08 2qt3A1 PRO 287 HD2 0.13 -0.02 -0.03 -0.04 3.68 3.71 2qt3A1 PRO 287 HD3 0.08 0.40 0.06 -0.04 3.65 4.14 2qt3A1 VAL 288 H 0.02 0.66 -0.23 -0.55 8.24 8.14 2qt3A1 VAL 288 HA 0.01 0.07 0.24 -0.75 4.13 3.71 2qt3A1 VAL 288 HB 0.02 0.04 0.08 -0.04 2.12 2.22 2qt3A1 VAL 288 HG13 0.03 0.00 -0.21 -0.04 0.97 0.74 2qt3A1 VAL 288 HG23 0.04 0.03 -0.12 -0.04 0.95 0.86 2qt3A1 ILE 289 H 0.01 0.21 -0.03 -0.55 8.25 7.89 2qt3A1 ILE 289 HA 0.01 0.08 0.37 -0.75 4.18 3.89 2qt3A1 ILE 289 HB 0.00 0.03 0.04 -0.04 1.89 1.92 2qt3A1 ILE 289 HG12 0.01 0.03 0.04 -0.04 1.49 1.53 2qt3A1 ILE 289 HG13 0.00 0.02 0.01 -0.04 1.21 1.20 2qt3A1 ILE 289 HG23 0.01 0.00 -0.10 -0.04 0.93 0.80 2qt3A1 ILE 289 HD13 0.02 0.00 -0.04 -0.04 0.88 0.82 2qt3A1 LYS 290 H -0.01 0.08 -0.39 -0.55 8.42 7.55 2qt3A1 LYS 290 HA -0.01 0.05 0.35 -0.75 4.32 3.96 2qt3A1 LYS 290 HB2 -0.01 -0.03 0.04 -0.04 1.87 1.83 2qt3A1 LYS 290 HB3 -0.03 0.14 0.06 -0.04 1.79 1.91 2qt3A1 LYS 290 HG2 -0.04 0.03 -0.23 -0.04 1.46 1.18 2qt3A1 LYS 290 HG3 -0.02 -0.01 -0.01 -0.04 1.46 1.38 2qt3A1 LYS 290 HD2 -0.02 -0.01 -0.00 -0.04 1.69 1.62 2qt3A1 LYS 290 HD3 -0.04 0.03 -0.02 -0.04 1.68 1.61 2qt3A1 LYS 290 HE2 -0.05 0.02 -0.08 -0.04 2.99 2.84 2qt3A1 LYS 290 HE3 -0.02 -0.00 -0.03 -0.04 2.99 2.89 2qt3A1 LEU 291 H -0.03 0.55 -0.17 -0.55 8.37 8.17 2qt3A1 LEU 291 HA -0.05 0.02 0.39 -0.75 4.35 3.96 2qt3A1 LEU 291 HB2 -0.03 0.11 0.09 -0.04 1.64 1.77 2qt3A1 LEU 291 HB3 -0.05 -0.02 -0.10 -0.04 1.64 1.43 2qt3A1 LEU 291 HG -0.13 0.12 0.01 -0.04 1.64 1.60 2qt3A1 LEU 291 HD13 -0.13 -0.03 -0.17 -0.04 0.93 0.56 2qt3A1 LEU 291 HD23 -0.31 -0.02 -0.07 -0.04 0.89 0.45 2qt3A1 LEU 292 H 0.00 0.48 -0.12 -0.55 8.37 8.18 2qt3A1 LEU 292 HA 0.03 0.18 0.44 -0.75 4.35 4.25 2qt3A1 LEU 292 HB2 0.02 0.00 0.14 -0.04 1.64 1.76 2qt3A1 LEU 292 HB3 0.03 -0.04 0.02 -0.04 1.64 1.60 2qt3A1 LEU 292 HG 0.02 0.13 0.03 -0.04 1.64 1.78 2qt3A1 LEU 292 HD13 0.03 -0.04 -0.12 -0.04 0.93 0.77 2qt3A1 LEU 292 HD23 0.03 0.05 0.03 -0.04 0.89 0.97 2qt3A1 GLU 293 H 0.01 0.62 -0.10 -0.55 8.60 8.58 2qt3A1 GLU 293 HA 0.01 0.01 0.42 -0.75 4.29 3.98 2qt3A1 GLU 293 HB2 0.00 0.07 0.10 -0.04 2.09 2.22 2qt3A1 GLU 293 HB3 0.00 -0.05 0.04 -0.04 1.99 1.95 2qt3A1 GLU 293 HG2 0.01 0.15 0.09 -0.04 2.34 2.54 2qt3A1 GLU 293 HG3 0.00 -0.10 -0.05 -0.04 2.34 2.15 2qt3A1 ALA 294 H 0.00 0.35 -0.40 -0.55 8.40 7.81 2qt3A1 ALA 294 HA 0.01 0.04 0.50 -0.75 4.34 4.13 2qt3A1 ALA 294 HB3 -0.00 -0.01 0.10 -0.04 1.41 1.45 2qt3A1 GLY 295 H 0.02 0.38 -0.56 -0.55 8.43 7.73 2qt3A1 GLY 295 HA2 0.03 0.02 0.25 -0.51 4.01 3.79 2qt3A1 GLY 295 HA3 0.03 0.07 0.56 -0.51 4.01 4.16 2qt3A1 ILE 296 H 0.04 0.43 -0.08 -0.55 8.25 8.09 2qt3A1 ILE 296 HA 0.11 0.11 0.49 -0.75 4.18 4.14 2qt3A1 ILE 296 HB 0.04 -0.02 -0.06 -0.04 1.89 1.81 2qt3A1 ILE 296 HG12 0.06 0.04 -0.14 -0.04 1.49 1.41 2qt3A1 ILE 296 HG13 0.06 -0.10 -0.06 -0.04 1.21 1.07 2qt3A1 ILE 296 HG23 0.22 -0.00 -0.28 -0.04 0.93 0.83 2qt3A1 ILE 296 HD13 0.21 0.02 -0.12 -0.04 0.88 0.95 2qt3A1 ASN 297 H 0.11 0.26 0.12 -0.55 8.53 8.48 2qt3A1 ASN 297 HA 0.05 0.05 0.57 -0.75 4.76 4.68 2qt3A1 ASN 297 HB2 0.03 0.06 0.07 -0.04 2.88 3.00 2qt3A1 ASN 297 HB3 0.04 0.08 0.21 -0.04 2.79 3.08 2qt3A1 ASN 297 HD21 -0.02 0.27 0.02 -0.04 7.03 7.26 2qt3A1 ASN 297 HD22 0.01 -0.06 0.00 -0.04 7.74 7.65 2qt3A1 LEU 298 H 0.05 0.24 0.11 -0.55 8.37 8.23 2qt3A1 LEU 298 HA 0.13 0.22 0.89 -0.75 4.35 4.83 2qt3A1 LEU 298 HB2 0.08 -0.01 -0.27 -0.04 1.64 1.40 2qt3A1 LEU 298 HB3 0.05 0.00 0.03 -0.04 1.64 1.68 2qt3A1 LEU 298 HG 0.05 0.10 -0.30 -0.04 1.64 1.44 2qt3A1 LEU 298 HD13 0.08 -0.02 -0.29 -0.04 0.93 0.66 2qt3A1 LEU 298 HD23 0.03 -0.02 -0.11 -0.04 0.89 0.74 2qt3A1 GLY 299 H 0.04 0.68 0.27 -0.55 8.43 8.87 2qt3A1 GLY 299 HA2 -0.00 0.20 0.69 -0.51 4.01 4.39 2qt3A1 GLY 299 HA3 -0.01 0.03 0.30 -0.51 4.01 3.82 2qt3A1 CYS 300 H 0.01 0.33 0.25 -0.55 8.50 8.54 2qt3A1 CYS 300 HA 0.04 0.40 0.96 -0.75 4.58 5.22 2qt3A1 CYS 300 HB2 0.04 0.03 -0.26 -0.04 2.97 2.73 2qt3A1 CYS 300 HB3 0.05 0.02 -0.07 -0.04 2.97 2.92 2qt3A1 ALA 301 H 0.05 0.30 0.34 -0.55 8.40 8.55 2qt3A1 ALA 301 HA 0.07 0.12 0.62 -0.75 4.34 4.39 2qt3A1 ALA 301 HB3 -0.01 0.04 -0.18 -0.04 1.41 1.22 2qt3A1 SER 302 H -0.04 0.17 0.11 -0.55 8.46 8.15 2qt3A1 SER 302 HA -1.20 0.03 0.51 -0.75 4.49 3.08 2qt3A1 SER 302 HB2 0.01 0.07 0.06 -0.04 3.95 4.05 2qt3A1 SER 302 HB3 -0.10 0.07 -0.07 -0.04 3.93 3.79 2qt3A1 ASP 303 H -0.03 0.33 0.09 -0.55 8.40 8.25 2qt3A1 ASP 303 HA 0.20 0.08 0.13 -0.75 4.63 4.28 2qt3A1 ASP 303 HB2 -0.06 -0.10 -0.27 -0.04 2.71 2.24 2qt3A1 ASP 303 HB3 0.02 0.22 0.21 -0.04 2.70 3.11 2qt3A1 ASN 304 H 0.18 0.06 0.01 -0.55 8.53 8.23 2qt3A1 ASN 304 HA 0.16 -0.06 0.22 -0.75 4.76 4.33 2qt3A1 ASN 304 HB2 0.12 0.06 -0.07 -0.04 2.88 2.95 2qt3A1 ASN 304 HB3 0.07 -0.04 -0.08 -0.04 2.79 2.70 2qt3A1 ASN 304 HD21 -0.37 0.03 -0.08 -0.04 7.03 6.56 2qt3A1 ASN 304 HD22 0.03 0.01 -0.07 -0.04 7.74 7.67 2qt3A1 ILE 305 H -0.01 0.11 0.04 -0.55 8.25 7.84 2qt3A1 ILE 305 HA -0.10 0.39 0.95 -0.75 4.18 4.67 2qt3A1 ILE 305 HB -0.17 -0.08 0.05 -0.04 1.89 1.65 2qt3A1 ILE 305 HG12 -0.09 -0.02 -0.04 -0.04 1.49 1.30 2qt3A1 ILE 305 HG13 -0.01 0.16 -0.46 -0.04 1.21 0.86 2qt3A1 ILE 305 HG23 -0.58 0.01 -0.22 -0.04 0.93 0.10 2qt3A1 ILE 305 HD13 -0.30 -0.02 -0.11 -0.04 0.88 0.41 2qt3A1 ARG 306 H -0.13 0.69 -0.01 -0.55 8.46 8.46 2qt3A1 ARG 306 HA -0.08 0.21 0.41 -0.75 4.34 4.12 2qt3A1 ARG 306 HB2 -0.42 -0.11 0.06 -0.04 1.90 1.40 2qt3A1 ARG 306 HB3 -0.08 -0.04 0.14 -0.04 1.80 1.78 2qt3A1 ARG 306 HG2 -0.12 0.28 -0.01 -0.04 1.67 1.78 2qt3A1 ARG 306 HG3 -0.26 -0.09 -0.22 -0.04 1.67 1.06 2qt3A1 ARG 306 HD2 -0.09 -0.07 -0.04 -0.04 3.22 2.98 2qt3A1 ARG 306 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 2qt3A1 ASP 307 H 0.01 0.49 -0.04 -0.55 8.40 8.31 2qt3A1 ASP 307 HA -0.04 0.13 0.69 -0.75 4.63 4.64 2qt3A1 ASP 307 HB2 -0.94 -0.02 0.16 -0.04 2.71 1.86 2qt3A1 ASP 307 HB3 -0.32 0.20 -0.12 -0.04 2.70 2.43 2qt3A1 PHE 308 H -1.55 0.18 0.03 -0.55 8.34 6.45 2qt3A1 PHE 308 HA -0.45 0.26 0.45 -0.75 4.62 4.12 2qt3A1 PHE 308 HB2 -0.99 0.01 0.12 -0.04 3.15 2.25 2qt3A1 PHE 308 HB3 -1.90 0.06 0.01 -0.04 3.06 1.18 2qt3A1 PHE 308 HD2 -1.22 0.05 -0.12 -0.04 7.28 5.95 2qt3A1 PHE 308 HE2 -0.22 0.02 -0.03 -0.04 7.38 7.11 2qt3A1 PHE 308 HZ -0.18 -0.00 0.00 -0.04 7.32 7.10 2qt3A1 TRP 309 H 0.01 -0.11 -0.48 -0.55 7.97 6.85 2qt3A1 TRP 309 HA 0.29 0.23 0.86 -0.75 4.62 5.25 2qt3A1 TRP 309 HB2 -0.06 -0.09 -0.04 -0.04 3.23 3.01 2qt3A1 TRP 309 HB3 0.09 0.02 -0.09 -0.04 3.23 3.21 2qt3A1 TRP 309 HD1 -0.25 -0.03 -0.10 -0.04 7.22 6.80 2qt3A1 TRP 309 HE1 0.28 -0.00 -0.10 -0.04 10.20 10.34 2qt3A1 TRP 309 HE3 0.28 0.04 0.02 -0.04 7.59 7.89 2qt3A1 TRP 309 HZ2 0.08 -0.00 -0.16 -0.04 7.44 7.32 2qt3A1 TRP 309 HZ3 0.18 -0.04 -0.01 -0.04 7.13 7.22 2qt3A1 TRP 309 HH2 0.03 0.00 -0.04 -0.04 7.19 7.15 2qt3A1 VAL 310 H 0.26 -0.06 -0.20 -0.55 8.24 7.70 2qt3A1 VAL 310 HA -0.07 0.26 0.73 -0.75 4.13 4.30 2qt3A1 VAL 310 HB 0.07 -0.12 -0.16 -0.04 2.12 1.87 2qt3A1 VAL 310 HG13 0.07 0.04 -0.11 -0.04 0.97 0.93 2qt3A1 VAL 310 HG23 0.14 -0.01 -0.27 -0.04 0.95 0.77 2qt3A1 PRO 311 HA -0.14 0.09 0.60 -0.51 4.44 4.48 2qt3A1 PRO 311 HB2 -0.78 0.04 0.02 -0.04 2.28 1.52 2qt3A1 PRO 311 HB3 -1.62 0.09 0.02 -0.04 2.02 0.47 2qt3A1 PRO 311 HG2 -1.67 0.01 0.04 -0.04 2.03 0.37 2qt3A1 PRO 311 HG3 -1.49 0.08 0.03 -0.04 2.03 0.61 2qt3A1 PRO 311 HD2 -0.57 0.10 0.19 -0.04 3.68 3.36 2qt3A1 PRO 311 HD3 -1.84 0.18 0.00 -0.04 3.65 1.96 2qt3A1 PHE 312 H -0.27 0.05 -0.14 -0.55 8.34 7.44 2qt3A1 PHE 312 HA -0.11 0.16 0.45 -0.75 4.62 4.38 2qt3A1 PHE 312 HB2 -0.09 0.02 0.00 -0.04 3.15 3.03 2qt3A1 PHE 312 HB3 -0.05 -0.07 0.10 -0.04 3.06 3.00 2qt3A1 PHE 312 HD2 -0.14 -0.00 0.03 -0.04 7.28 7.12 2qt3A1 PHE 312 HE2 -0.18 0.03 0.01 -0.04 7.38 7.19 2qt3A1 PHE 312 HZ -0.15 0.02 -0.00 -0.04 7.32 7.14 2qt3A1 GLY 313 H 0.15 0.12 0.06 -0.55 8.43 8.21 2qt3A1 GLY 313 HA2 0.06 -0.11 0.38 -0.51 4.01 3.83 2qt3A1 GLY 313 HA3 -0.05 0.21 0.98 -0.51 4.01 4.64 2qt3A1 ASN 314 H 0.04 -0.07 0.19 -0.55 8.53 8.15 2qt3A1 ASN 314 HA 0.06 0.29 0.74 -0.75 4.76 5.09 2qt3A1 ASN 314 HB2 -0.10 -0.12 0.03 -0.04 2.88 2.66 2qt3A1 ASN 314 HB3 -0.11 0.10 0.11 -0.04 2.79 2.85 2qt3A1 ASN 314 HD21 0.04 0.07 -0.09 -0.04 7.03 7.01 2qt3A1 ASN 314 HD22 0.01 -0.08 -0.09 -0.04 7.74 7.54 2qt3A1 GLY 315 H 0.02 -0.06 0.08 -0.55 8.43 7.92 2qt3A1 GLY 315 HA2 0.05 -0.04 0.22 -0.51 4.01 3.73 2qt3A1 GLY 315 HA3 0.04 0.18 0.26 -0.51 4.01 3.97 2qt3A1 ASP 316 H -0.09 -0.05 -0.36 -0.55 8.40 7.35 2qt3A1 ASP 316 HA -0.12 0.29 0.77 -0.75 4.63 4.81 2qt3A1 ASP 316 HB2 -0.94 0.23 -0.07 -0.04 2.71 1.89 2qt3A1 ASP 316 HB3 -0.29 -0.11 0.13 -0.04 2.70 2.38 2qt3A1 MET 317 H -0.08 0.40 0.06 -0.55 8.47 8.29 2qt3A1 MET 317 HA -0.15 0.00 0.34 -0.75 4.52 3.95 2qt3A1 MET 317 HB2 -0.41 0.10 0.02 -0.04 2.15 1.82 2qt3A1 MET 317 HB3 -0.27 0.05 0.02 -0.04 2.03 1.78 2qt3A1 MET 317 HG2 0.08 0.07 -0.13 -0.04 2.63 2.61 2qt3A1 MET 317 HG3 0.08 0.11 -0.26 -0.04 2.56 2.45 2qt3A1 MET 317 HE3 0.10 0.05 -0.18 -0.04 2.10 2.03 2qt3A1 VAL 318 H -0.35 0.18 -0.26 -0.55 8.24 7.26 2qt3A1 VAL 318 HA -0.31 0.11 0.44 -0.75 4.13 3.61 2qt3A1 VAL 318 HB -0.10 0.03 -0.02 -0.04 2.12 2.00 2qt3A1 VAL 318 HG13 0.12 0.01 -0.17 -0.04 0.97 0.89 2qt3A1 VAL 318 HG23 -0.37 0.02 -0.04 -0.04 0.95 0.51 2qt3A1 GLN 319 H -0.25 0.11 -0.28 -0.55 8.47 7.50 2qt3A1 GLN 319 HA -0.15 0.18 0.50 -0.75 4.36 4.13 2qt3A1 GLN 319 HB2 -0.17 0.05 0.08 -0.04 2.15 2.07 2qt3A1 GLN 319 HB3 -0.26 0.07 0.12 -0.04 2.02 1.91 2qt3A1 GLN 319 HG2 -0.19 -0.04 -0.15 -0.04 2.40 1.97 2qt3A1 GLN 319 HG3 -0.11 0.08 0.04 -0.04 2.39 2.35 2qt3A1 GLN 319 HE21 -0.03 0.02 -0.02 -0.04 6.97 6.90 2qt3A1 GLN 319 HE22 -0.05 0.08 -0.00 -0.04 7.69 7.68 2qt3A1 GLY 320 H -0.61 0.41 -0.17 -0.55 8.43 7.51 2qt3A1 GLY 320 HA2 -1.60 0.03 0.34 -0.51 4.01 2.28 2qt3A1 GLY 320 HA3 -1.85 0.02 0.23 -0.51 4.01 1.89 2qt3A1 ALA 321 H -0.33 0.36 -0.43 -0.55 8.40 7.46 2qt3A1 ALA 321 HA -0.11 -0.00 0.36 -0.75 4.34 3.84 2qt3A1 ALA 321 HB3 -0.05 0.06 0.05 -0.04 1.41 1.42 2qt3A1 LEU 322 H -0.14 0.40 -0.22 -0.55 8.37 7.87 2qt3A1 LEU 322 HA -0.04 0.00 0.41 -0.75 4.35 3.97 2qt3A1 LEU 322 HB2 -0.04 0.21 0.18 -0.04 1.64 1.95 2qt3A1 LEU 322 HB3 -0.10 0.09 0.20 -0.04 1.64 1.79 2qt3A1 LEU 322 HG -0.06 -0.07 -0.24 -0.04 1.64 1.23 2qt3A1 LEU 322 HD13 -0.02 0.00 0.01 -0.04 0.93 0.88 2qt3A1 LEU 322 HD23 -0.03 0.02 0.01 -0.04 0.89 0.85 2qt3A1 ILE 323 H -0.20 0.50 -0.18 -0.55 8.25 7.82 2qt3A1 ILE 323 HA -0.09 0.02 0.42 -0.75 4.18 3.78 2qt3A1 ILE 323 HB -0.24 0.06 0.18 -0.04 1.89 1.84 2qt3A1 ILE 323 HG12 -0.12 -0.02 0.03 -0.04 1.49 1.34 2qt3A1 ILE 323 HG13 -0.16 0.10 0.03 -0.04 1.21 1.13 2qt3A1 ILE 323 HG23 0.01 0.00 -0.06 -0.04 0.93 0.83 2qt3A1 ILE 323 HD13 -0.11 -0.03 -0.09 -0.04 0.88 0.61 2qt3A1 GLU 324 H -0.09 0.51 -0.19 -0.55 8.60 8.28 2qt3A1 GLU 324 HA 0.00 0.03 0.46 -0.75 4.29 4.03 2qt3A1 GLU 324 HB2 -0.02 0.14 0.15 -0.04 2.09 2.31 2qt3A1 GLU 324 HB3 0.01 -0.07 -0.00 -0.04 1.99 1.89 2qt3A1 GLU 324 HG2 0.03 0.18 0.05 -0.04 2.34 2.57 2qt3A1 GLU 324 HG3 0.04 -0.04 -0.04 -0.04 2.34 2.26 2qt3A1 THR 325 H -0.03 0.52 -0.16 -0.55 8.28 8.05 2qt3A1 THR 325 HA -0.01 -0.06 0.33 -0.75 4.39 3.89 2qt3A1 THR 325 HB -0.02 0.07 0.05 -0.04 4.32 4.37 2qt3A1 THR 325 HG23 -0.01 0.05 -0.01 -0.04 1.22 1.21 2qt3A1 GLN 326 H -0.04 0.39 -0.32 -0.55 8.47 7.96 2qt3A1 GLN 326 HA -0.03 0.07 0.61 -0.75 4.36 4.26 2qt3A1 GLN 326 HB2 -0.05 0.09 0.14 -0.04 2.15 2.29 2qt3A1 GLN 326 HB3 -0.04 -0.04 0.04 -0.04 2.02 1.94 2qt3A1 GLN 326 HG2 -0.04 0.32 0.07 -0.04 2.40 2.70 2qt3A1 GLN 326 HG3 -0.04 -0.05 -0.01 -0.04 2.39 2.25 2qt3A1 GLN 326 HE21 -0.03 -0.00 -0.07 -0.04 6.97 6.83 2qt3A1 GLN 326 HE22 -0.03 -0.01 -0.15 -0.04 7.69 7.46 2qt3A1 ARG 327 H -0.03 0.54 0.04 -0.55 8.46 8.45 2qt3A1 ARG 327 HA -0.04 0.02 0.48 -0.75 4.34 4.05 2qt3A1 ARG 327 HB2 -0.01 -0.02 0.10 -0.04 1.90 1.93 2qt3A1 ARG 327 HB3 -0.03 0.03 -0.01 -0.04 1.80 1.75 2qt3A1 ARG 327 HG2 -0.06 -0.08 0.03 -0.04 1.67 1.52 2qt3A1 ARG 327 HG3 -0.04 0.40 0.16 -0.04 1.67 2.15 2qt3A1 ARG 327 HD2 -0.01 0.04 -0.03 -0.04 3.22 3.17 2qt3A1 ARG 327 HD3 0.02 -0.13 -0.07 -0.04 3.22 3.00 2qt3A1 LEU 328 H -0.01 0.52 -0.16 -0.55 8.37 8.18 2qt3A1 LEU 328 HA -0.01 0.27 0.69 -0.75 4.35 4.55 2qt3A1 LEU 328 HB2 -0.00 0.00 -0.01 -0.04 1.64 1.59 2qt3A1 LEU 328 HB3 0.00 -0.11 0.08 -0.04 1.64 1.57 2qt3A1 LEU 328 HG 0.01 0.02 -0.01 -0.04 1.64 1.61 2qt3A1 LEU 328 HD13 0.02 -0.07 -0.07 -0.04 0.93 0.77 2qt3A1 LEU 328 HD23 0.01 0.01 -0.03 -0.04 0.89 0.85 2qt3A1 GLU 329 H -0.02 0.13 -0.58 -0.55 8.60 7.58 2qt3A1 GLU 329 HA -0.02 0.08 0.39 -0.75 4.29 3.99 2qt3A1 GLU 329 HB2 -0.02 0.04 -0.19 -0.04 2.09 1.89 2qt3A1 GLU 329 HB3 -0.01 0.06 0.19 -0.04 1.99 2.18 2qt3A1 GLU 329 HG2 -0.01 -0.07 0.04 -0.04 2.34 2.26 2qt3A1 GLU 329 HG3 -0.02 -0.07 0.04 -0.04 2.34 2.26 2qt3A1 LEU 330 H -0.02 0.58 0.18 -0.55 8.37 8.56 2qt3A1 LEU 330 HA -0.02 0.10 0.83 -0.75 4.35 4.51 2qt3A1 LEU 330 HB2 -0.01 -0.00 -0.02 -0.04 1.64 1.56 2qt3A1 LEU 330 HB3 -0.01 -0.18 -0.03 -0.04 1.64 1.38 2qt3A1 LEU 330 HG -0.01 0.05 -0.33 -0.04 1.64 1.32 2qt3A1 LEU 330 HD13 0.01 -0.03 -0.14 -0.04 0.93 0.73 2qt3A1 LEU 330 HD23 -0.00 0.02 -0.12 -0.04 0.89 0.75 2qt3A1 LYS 331 H -0.03 -0.10 0.19 -0.55 8.42 7.93 2qt3A1 LYS 331 HA -0.05 0.24 0.82 -0.75 4.32 4.58 2qt3A1 LYS 331 HB2 -0.03 -0.05 0.02 -0.04 1.87 1.76 2qt3A1 LYS 331 HB3 -0.05 -0.02 -0.05 -0.04 1.79 1.63 2qt3A1 LYS 331 HG2 -0.03 0.06 -0.05 -0.04 1.46 1.40 2qt3A1 LYS 331 HG3 -0.03 0.06 -0.54 -0.04 1.46 0.91 2qt3A1 LYS 331 HD2 -0.02 -0.01 -0.07 -0.04 1.69 1.54 2qt3A1 LYS 331 HD3 -0.03 -0.04 -0.05 -0.04 1.68 1.52 2qt3A1 LYS 331 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 2qt3A1 LYS 331 HE3 -0.02 0.01 -0.05 -0.04 2.99 2.89 2qt3A1 THR 332 H -0.03 0.01 0.19 -0.55 8.28 7.90 2qt3A1 THR 332 HA -0.06 0.18 0.42 -0.75 4.39 4.18 2qt3A1 THR 332 HB -0.03 -0.02 0.18 -0.04 4.32 4.40 2qt3A1 THR 332 HG23 -0.02 0.05 0.12 -0.04 1.22 1.32 2qt3A1 ASN 333 H -0.07 0.21 0.20 -0.55 8.53 8.33 2qt3A1 ASN 333 HA -0.11 0.11 0.44 -0.75 4.76 4.45 2qt3A1 ASN 333 HB2 -0.06 0.01 0.13 -0.04 2.88 2.91 2qt3A1 ASN 333 HB3 -0.08 0.03 0.05 -0.04 2.79 2.74 2qt3A1 ASN 333 HD21 -0.13 0.05 0.03 -0.04 7.03 6.94 2qt3A1 ASN 333 HD22 -0.08 0.03 0.05 -0.04 7.74 7.70 2qt3A1 ARG 334 H -0.03 0.07 -0.15 -0.55 8.46 7.80 2qt3A1 ARG 334 HA -0.00 0.15 0.45 -0.75 4.34 4.19 2qt3A1 ARG 334 HB2 -0.01 0.05 0.08 -0.04 1.90 1.99 2qt3A1 ARG 334 HB3 -0.01 -0.07 0.07 -0.04 1.80 1.76 2qt3A1 ARG 334 HG2 0.01 -0.02 -0.23 -0.04 1.67 1.39 2qt3A1 ARG 334 HG3 0.01 0.06 0.00 -0.04 1.67 1.70 2qt3A1 ARG 334 HD2 0.00 0.03 -0.01 -0.04 3.22 3.20 2qt3A1 ARG 334 HD3 0.00 -0.04 -0.05 -0.04 3.22 3.10 2qt3A1 ASP 335 H -0.01 0.04 -0.20 -0.55 8.40 7.68 2qt3A1 ASP 335 HA 0.01 0.09 0.39 -0.75 4.63 4.38 2qt3A1 ASP 335 HB2 -0.01 -0.01 0.08 -0.04 2.71 2.72 2qt3A1 ASP 335 HB3 -0.00 0.07 -0.04 -0.04 2.70 2.69 2qt3A1 LEU 336 H -0.02 0.56 -0.23 -0.55 8.37 8.13 2qt3A1 LEU 336 HA 0.03 0.07 0.35 -0.75 4.35 4.04 2qt3A1 LEU 336 HB2 -0.06 0.06 0.04 -0.04 1.64 1.63 2qt3A1 LEU 336 HB3 -0.02 -0.06 -0.10 -0.04 1.64 1.42 2qt3A1 LEU 336 HG -0.01 0.00 -0.06 -0.04 1.64 1.53 2qt3A1 LEU 336 HD13 -0.04 0.06 -0.31 -0.04 0.93 0.60 2qt3A1 LEU 336 HD23 -0.10 0.02 -0.04 -0.04 0.89 0.72 2qt3A1 GLY 337 H 0.01 0.38 -0.47 -0.55 8.43 7.81 2qt3A1 GLY 337 HA2 0.09 -0.05 0.42 -0.51 4.01 3.97 2qt3A1 GLY 337 HA3 0.05 0.11 0.33 -0.51 4.01 3.99 2qt3A1 LEU 338 H 0.06 0.47 -0.15 -0.55 8.37 8.20 2qt3A1 LEU 338 HA 0.08 0.05 0.47 -0.75 4.35 4.19 2qt3A1 LEU 338 HB2 0.04 0.10 0.14 -0.04 1.64 1.88 2qt3A1 LEU 338 HB3 0.04 -0.02 0.01 -0.04 1.64 1.63 2qt3A1 LEU 338 HG 0.03 0.15 0.01 -0.04 1.64 1.79 2qt3A1 LEU 338 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.84 2qt3A1 LEU 338 HD23 0.04 0.00 -0.04 -0.04 0.89 0.86 2qt3A1 ILE 339 H 0.08 0.48 -0.19 -0.55 8.25 8.07 2qt3A1 ILE 339 HA 0.05 0.04 0.36 -0.75 4.18 3.88 2qt3A1 ILE 339 HB 0.09 0.11 0.08 -0.04 1.89 2.14 2qt3A1 ILE 339 HG12 0.04 0.23 0.01 -0.04 1.49 1.73 2qt3A1 ILE 339 HG13 0.02 -0.01 -0.09 -0.04 1.21 1.10 2qt3A1 ILE 339 HG23 0.02 0.01 -0.04 -0.04 0.93 0.88 2qt3A1 ILE 339 HD13 0.03 -0.02 -0.10 -0.04 0.88 0.74 2qt3A1 TRP 340 H 0.29 0.43 -0.37 -0.55 7.97 7.78 2qt3A1 TRP 340 HA 0.04 0.03 0.41 -0.75 4.62 4.34 2qt3A1 TRP 340 HB2 0.04 0.06 0.08 -0.04 3.23 3.36 2qt3A1 TRP 340 HB3 0.05 0.15 0.12 -0.04 3.23 3.51 2qt3A1 TRP 340 HD1 0.10 0.01 -0.14 -0.04 7.22 7.16 2qt3A1 TRP 340 HE1 0.16 0.01 -0.02 -0.04 10.20 10.31 2qt3A1 TRP 340 HE3 0.01 0.04 -0.02 -0.04 7.59 7.58 2qt3A1 TRP 340 HZ2 0.37 0.04 -0.09 -0.04 7.44 7.72 2qt3A1 TRP 340 HZ3 -0.01 0.01 -0.07 -0.04 7.13 7.01 2qt3A1 TRP 340 HH2 0.26 0.03 -0.08 -0.04 7.19 7.35 2qt3A1 LYS 341 H 0.21 0.44 -0.20 -0.55 8.42 8.31 2qt3A1 LYS 341 HA 0.13 -0.06 0.47 -0.75 4.32 4.11 2qt3A1 LYS 341 HB2 0.09 0.23 0.20 -0.04 1.87 2.35 2qt3A1 LYS 341 HB3 0.07 -0.07 0.05 -0.04 1.79 1.80 2qt3A1 LYS 341 HG2 0.17 0.23 0.12 -0.04 1.46 1.94 2qt3A1 LYS 341 HG3 0.10 0.01 0.03 -0.04 1.46 1.55 2qt3A1 LYS 341 HD2 0.11 -0.02 0.05 -0.04 1.69 1.79 2qt3A1 LYS 341 HD3 0.20 -0.08 0.04 -0.04 1.68 1.79 2qt3A1 LYS 341 HE2 0.11 -0.01 0.01 -0.04 2.99 3.05 2qt3A1 LYS 341 HE3 0.13 -0.01 -0.02 -0.04 2.99 3.05 2qt3A1 MET 342 H 0.05 0.50 -0.24 -0.55 8.47 8.22 2qt3A1 MET 342 HA 0.00 0.07 0.43 -0.75 4.52 4.27 2qt3A1 MET 342 HB2 0.03 0.06 0.13 -0.04 2.15 2.33 2qt3A1 MET 342 HB3 0.00 0.10 0.08 -0.04 2.03 2.17 2qt3A1 MET 342 HG2 0.02 -0.18 -0.33 -0.04 2.63 2.09 2qt3A1 MET 342 HG3 0.02 0.46 0.05 -0.04 2.56 3.06 2qt3A1 MET 342 HE3 0.03 -0.02 -0.10 -0.04 2.10 1.97 2qt3A1 ILE 343 H -0.11 0.40 -0.27 -0.55 8.25 7.73 2qt3A1 ILE 343 HA -0.05 0.12 0.69 -0.75 4.18 4.18 2qt3A1 ILE 343 HB -0.22 -0.12 0.14 -0.04 1.89 1.66 2qt3A1 ILE 343 HG12 -0.48 0.11 0.12 -0.04 1.49 1.19 2qt3A1 ILE 343 HG13 -0.54 0.05 -0.24 -0.04 1.21 0.44 2qt3A1 ILE 343 HG23 -0.14 0.05 -0.01 -0.04 0.93 0.78 2qt3A1 ILE 343 HD13 -1.11 -0.04 -0.12 -0.04 0.88 -0.43 2qt3A1 THR 344 H -0.06 0.35 -0.62 -0.55 8.28 7.40 2qt3A1 THR 344 HA 0.08 0.23 1.02 -0.75 4.39 4.97 2qt3A1 THR 344 HB 0.27 -0.02 0.10 -0.04 4.32 4.64 2qt3A1 THR 344 HG23 -0.06 0.02 -0.16 -0.04 1.22 0.97 2qt3A1 SER 345 H 0.11 0.14 0.20 -0.55 8.46 8.36 2qt3A1 SER 345 HA -0.29 0.07 0.39 -0.75 4.49 3.91 2qt3A1 SER 345 HB2 0.03 0.06 0.02 -0.04 3.95 4.02 2qt3A1 SER 345 HB3 0.17 0.03 0.11 -0.04 3.93 4.20 2qt3A1 GLU 346 H -0.03 0.52 -0.07 -0.55 8.60 8.48 2qt3A1 GLU 346 HA -0.04 0.05 0.38 -0.75 4.29 3.93 2qt3A1 GLU 346 HB2 -0.02 0.07 0.13 -0.04 2.09 2.23 2qt3A1 GLU 346 HB3 -0.01 0.04 -0.21 -0.04 1.99 1.78 2qt3A1 GLU 346 HG2 0.02 -0.09 -0.19 -0.04 2.34 2.04 2qt3A1 GLU 346 HG3 0.02 0.07 -0.04 -0.04 2.34 2.35 2qt3A1 GLY 347 H -0.11 0.27 -0.29 -0.55 8.43 7.76 2qt3A1 GLY 347 HA2 -0.08 -0.04 0.43 -0.51 4.01 3.81 2qt3A1 GLY 347 HA3 -0.10 0.11 0.27 -0.51 4.01 3.78 2qt3A1 ALA 348 H -0.40 0.41 -0.25 -0.55 8.40 7.61 2qt3A1 ALA 348 HA -0.44 0.03 0.28 -0.75 4.34 3.46 2qt3A1 ALA 348 HB3 -0.92 0.05 -0.04 -0.04 1.41 0.45 2qt3A1 ARG 349 H -0.17 0.54 -0.19 -0.55 8.46 8.09 2qt3A1 ARG 349 HA -0.09 -0.07 0.45 -0.75 4.34 3.88 2qt3A1 ARG 349 HB2 -0.06 0.10 0.15 -0.04 1.90 2.05 2qt3A1 ARG 349 HB3 -0.04 0.04 0.02 -0.04 1.80 1.78 2qt3A1 ARG 349 HG2 -0.04 -0.04 0.02 -0.04 1.67 1.57 2qt3A1 ARG 349 HG3 -0.07 0.06 0.04 -0.04 1.67 1.66 2qt3A1 ARG 349 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.10 2qt3A1 ARG 349 HD3 -0.02 -0.04 -0.06 -0.04 3.22 3.07 2qt3A1 VAL 350 H -0.09 0.44 -0.20 -0.55 8.24 7.84 2qt3A1 VAL 350 HA -0.06 0.06 0.32 -0.75 4.13 3.69 2qt3A1 VAL 350 HB -0.07 0.09 0.10 -0.04 2.12 2.20 2qt3A1 VAL 350 HG13 -0.06 -0.03 -0.24 -0.04 0.97 0.61 2qt3A1 VAL 350 HG23 -0.03 0.01 -0.03 -0.04 0.95 0.87 2qt3A1 LEU 351 H -0.12 0.41 -0.33 -0.55 8.37 7.79 2qt3A1 LEU 351 HA -0.07 0.07 0.43 -0.75 4.35 4.03 2qt3A1 LEU 351 HB2 -0.14 0.07 0.03 -0.04 1.64 1.56 2qt3A1 LEU 351 HB3 -0.08 -0.03 -0.05 -0.04 1.64 1.44 2qt3A1 LEU 351 HG -0.05 -0.01 -0.13 -0.04 1.64 1.42 2qt3A1 LEU 351 HD13 -0.06 0.01 -0.21 -0.04 0.93 0.63 2qt3A1 LEU 351 HD23 -0.00 -0.03 -0.26 -0.04 0.89 0.55 2qt3A1 GLY 352 H -0.09 0.27 -0.57 -0.55 8.43 7.49 2qt3A1 GLY 352 HA2 -0.06 0.04 0.34 -0.51 4.01 3.81 2qt3A1 GLY 352 HA3 -0.06 0.12 0.47 -0.51 4.01 4.02 2qt3A1 ILE 353 H -0.12 0.51 -0.08 -0.55 8.25 8.01 2qt3A1 ILE 353 HA -0.04 0.25 0.91 -0.75 4.18 4.55 2qt3A1 ILE 353 HB -0.06 -0.06 0.09 -0.04 1.89 1.82 2qt3A1 ILE 353 HG12 -0.22 0.12 -0.05 -0.04 1.49 1.29 2qt3A1 ILE 353 HG13 -0.27 -0.08 -0.25 -0.04 1.21 0.57 2qt3A1 ILE 353 HG23 -0.04 0.05 -0.22 -0.04 0.93 0.69 2qt3A1 ILE 353 HD13 -0.50 -0.00 -0.10 -0.04 0.88 0.23 2qt3A1 GLU 354 H -0.07 0.21 -0.23 -0.55 8.60 7.96 2qt3A1 GLU 354 HA -0.01 0.03 0.27 -0.75 4.29 3.82 2qt3A1 GLU 354 HB2 -0.01 0.04 -0.00 -0.04 2.09 2.08 2qt3A1 GLU 354 HB3 -0.06 -0.03 -0.05 -0.04 1.99 1.81 2qt3A1 GLU 354 HG2 -0.02 -0.01 -0.09 -0.04 2.34 2.18 2qt3A1 GLU 354 HG3 -0.02 0.03 -0.06 -0.04 2.34 2.26 2qt3A1 LYS 355 H -0.01 0.12 -0.31 -0.55 8.42 7.67 2qt3A1 LYS 355 HA 0.01 0.07 0.37 -0.75 4.32 4.02 2qt3A1 LYS 355 HB2 0.00 0.01 0.01 -0.04 1.87 1.85 2qt3A1 LYS 355 HB3 0.00 0.02 0.01 -0.04 1.79 1.78 2qt3A1 LYS 355 HG2 -0.00 0.00 0.01 -0.04 1.46 1.43 2qt3A1 LYS 355 HG3 -0.01 -0.05 0.00 -0.04 1.46 1.36 2qt3A1 LYS 355 HD2 -0.01 0.04 0.00 -0.04 1.69 1.68 2qt3A1 LYS 355 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.62 2qt3A1 LYS 355 HE2 -0.01 0.04 -0.00 -0.04 2.99 2.98 2qt3A1 LYS 355 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 2qt3A1 ASN 356 H 0.02 0.25 -0.25 -0.55 8.53 8.01 2qt3A1 ASN 356 HA 0.02 0.19 0.83 -0.75 4.76 5.06 2qt3A1 ASN 356 HB2 0.04 0.06 0.08 -0.04 2.88 3.02 2qt3A1 ASN 356 HB3 0.04 -0.10 0.21 -0.04 2.79 2.90 2qt3A1 ASN 356 HD21 0.01 0.01 -0.03 -0.04 7.03 6.98 2qt3A1 ASN 356 HD22 0.02 0.02 -0.00 -0.04 7.74 7.74 2qt3A1 TYR 357 H 0.10 0.30 -0.30 -0.55 8.29 7.83 2qt3A1 TYR 357 HA -0.05 0.10 0.90 -0.75 4.56 4.77 2qt3A1 TYR 357 HB2 -0.19 0.07 -0.09 -0.04 3.06 2.81 2qt3A1 TYR 357 HB3 -0.10 -0.02 0.05 -0.04 2.98 2.87 2qt3A1 TYR 357 HD2 -0.30 0.02 -0.18 -0.04 7.15 6.65 2qt3A1 TYR 357 HE2 -0.04 0.02 -0.13 -0.04 6.85 6.66 2qt3A1 GLY 358 H -0.58 0.13 0.15 -0.55 8.43 7.58 2qt3A1 GLY 358 HA2 -0.29 -0.09 0.36 -0.51 4.01 3.47 2qt3A1 GLY 358 HA3 -0.08 0.26 0.82 -0.51 4.01 4.51 2qt3A1 ILE 359 H -0.10 0.09 0.07 -0.55 8.25 7.75 2qt3A1 ILE 359 HA -0.10 0.18 0.57 -0.75 4.18 4.08 2qt3A1 ILE 359 HB -0.07 -0.07 0.20 -0.04 1.89 1.91 2qt3A1 ILE 359 HG12 -0.09 -0.09 0.04 -0.04 1.49 1.32 2qt3A1 ILE 359 HG13 -0.05 0.07 -0.06 -0.04 1.21 1.14 2qt3A1 ILE 359 HG23 -0.07 0.01 -0.13 -0.04 0.93 0.69 2qt3A1 ILE 359 HD13 -0.09 0.03 -0.31 -0.04 0.88 0.47 2qt3A1 GLU 360 H -0.07 0.55 0.01 -0.55 8.60 8.55 2qt3A1 GLU 360 HA -0.08 0.05 0.53 -0.75 4.29 4.04 2qt3A1 GLU 360 HB2 -0.05 -0.01 -0.35 -0.04 2.09 1.63 2qt3A1 GLU 360 HB3 -0.04 0.10 -0.21 -0.04 1.99 1.79 2qt3A1 GLU 360 HG2 -0.03 0.01 -0.06 -0.04 2.34 2.22 2qt3A1 GLU 360 HG3 -0.04 0.15 -0.07 -0.04 2.34 2.35 2qt3A1 VAL 361 H -0.05 0.09 0.01 -0.55 8.24 7.74 2qt3A1 VAL 361 HA -0.02 -0.03 0.06 -0.75 4.13 3.38 2qt3A1 VAL 361 HB -0.02 0.01 0.04 -0.04 2.12 2.11 2qt3A1 VAL 361 HG13 0.01 -0.02 -0.20 -0.04 0.97 0.72 2qt3A1 VAL 361 HG23 -0.04 -0.04 -0.12 -0.04 0.95 0.72 2qt3A1 GLY 362 H -0.00 1.20 0.44 -0.55 8.43 9.52 2qt3A1 GLY 362 HA2 0.01 -0.06 0.43 -0.51 4.01 3.88 2qt3A1 GLY 362 HA3 -0.00 0.10 0.72 -0.51 4.01 4.32 2qt3A1 LYS 363 H -0.02 0.43 -0.13 -0.55 8.42 8.15 2qt3A1 LYS 363 HA 0.00 0.16 0.86 -0.75 4.32 4.58 2qt3A1 LYS 363 HB2 -0.04 0.05 0.06 -0.04 1.87 1.90 2qt3A1 LYS 363 HB3 -0.03 0.11 -0.01 -0.04 1.79 1.83 2qt3A1 LYS 363 HG2 -0.00 0.08 -0.11 -0.04 1.46 1.39 2qt3A1 LYS 363 HG3 -0.02 -0.02 -0.26 -0.04 1.46 1.12 2qt3A1 LYS 363 HD2 -0.03 -0.15 -0.37 -0.04 1.69 1.09 2qt3A1 LYS 363 HD3 -0.01 -0.04 -0.70 -0.04 1.68 0.89 2qt3A1 LYS 363 HE2 0.01 0.29 -0.04 -0.04 2.99 3.20 2qt3A1 LYS 363 HE3 -0.01 -0.12 -0.13 -0.04 2.99 2.69 2qt3A1 LYS 364 H 0.01 0.32 0.30 -0.55 8.42 8.50 2qt3A1 LYS 364 HA 0.02 0.28 0.64 -0.75 4.32 4.49 2qt3A1 LYS 364 HB2 0.06 0.12 0.28 -0.04 1.87 2.29 2qt3A1 LYS 364 HB3 0.06 -0.11 0.03 -0.04 1.79 1.72 2qt3A1 LYS 364 HG2 0.04 -0.00 0.17 -0.04 1.46 1.63 2qt3A1 LYS 364 HG3 0.09 -0.01 0.10 -0.04 1.46 1.60 2qt3A1 LYS 364 HD2 0.04 -0.09 0.09 -0.04 1.69 1.69 2qt3A1 LYS 364 HD3 0.03 0.19 0.13 -0.04 1.68 1.99 2qt3A1 LYS 364 HE2 0.03 -0.00 0.03 -0.04 2.99 3.01 2qt3A1 LYS 364 HE3 0.06 0.00 0.04 -0.04 2.99 3.05 2qt3A1 ALA 365 H 0.00 0.69 -0.00 -0.55 8.40 8.55 2qt3A1 ALA 365 HA -0.03 0.14 0.40 -0.75 4.34 4.10 2qt3A1 ALA 365 HB3 -0.01 -0.01 -0.22 -0.04 1.41 1.14 2qt3A1 ASP 366 H -0.02 0.60 -0.26 -0.55 8.40 8.16 2qt3A1 ASP 366 HA -0.04 0.33 0.95 -0.75 4.63 5.11 2qt3A1 ASP 366 HB2 0.08 -0.00 0.19 -0.04 2.71 2.94 2qt3A1 ASP 366 HB3 -0.03 0.01 0.13 -0.04 2.70 2.76 2qt3A1 LEU 367 H -0.05 0.47 0.19 -0.55 8.37 8.44 2qt3A1 LEU 367 HA -0.09 0.22 1.03 -0.75 4.35 4.76 2qt3A1 LEU 367 HB2 -0.04 -0.06 -0.21 -0.04 1.64 1.29 2qt3A1 LEU 367 HB3 -0.04 0.03 -0.07 -0.04 1.64 1.52 2qt3A1 LEU 367 HG -0.07 0.10 -0.46 -0.04 1.64 1.18 2qt3A1 LEU 367 HD13 -0.04 -0.03 -0.51 -0.04 0.93 0.31 2qt3A1 LEU 367 HD23 -0.04 -0.01 -0.23 -0.04 0.89 0.57 2qt3A1 VAL 368 H -0.07 0.67 0.28 -0.55 8.24 8.57 2qt3A1 VAL 368 HA -0.02 0.24 1.11 -0.75 4.13 4.71 2qt3A1 VAL 368 HB -0.17 -0.05 0.06 -0.04 2.12 1.92 2qt3A1 VAL 368 HG13 0.12 -0.00 -0.16 -0.04 0.97 0.89 2qt3A1 VAL 368 HG23 -0.23 -0.00 -0.13 -0.04 0.95 0.55 2qt3A1 VAL 369 H 0.03 0.82 0.33 -0.55 8.24 8.86 2qt3A1 VAL 369 HA 0.06 0.16 0.96 -0.75 4.13 4.55 2qt3A1 VAL 369 HB 0.03 -0.11 0.17 -0.04 2.12 2.18 2qt3A1 VAL 369 HG13 0.04 0.04 -0.09 -0.04 0.97 0.91 2qt3A1 VAL 369 HG23 0.01 -0.00 -0.15 -0.04 0.95 0.77 2qt3A1 LEU 370 H 0.11 0.63 0.30 -0.55 8.37 8.87 2qt3A1 LEU 370 HA 0.14 0.08 0.87 -0.75 4.35 4.69 2qt3A1 LEU 370 HB2 0.16 0.10 0.07 -0.04 1.64 1.93 2qt3A1 LEU 370 HB3 0.17 -0.10 0.06 -0.04 1.64 1.73 2qt3A1 LEU 370 HG 0.32 0.04 -0.14 -0.04 1.64 1.82 2qt3A1 LEU 370 HD13 0.31 -0.01 -0.21 -0.04 0.93 0.98 2qt3A1 LEU 370 HD23 0.54 -0.01 -0.09 -0.04 0.89 1.29 2qt3A1 ASN 371 H 0.10 0.27 0.05 -0.55 8.53 8.40 2qt3A1 ASN 371 HA 0.03 0.22 0.74 -0.75 4.76 5.00 2qt3A1 ASN 371 HB2 0.05 0.12 0.03 -0.04 2.88 3.04 2qt3A1 ASN 371 HB3 0.04 -0.05 0.09 -0.04 2.79 2.83 2qt3A1 ASN 371 HD21 -0.00 -0.01 0.04 -0.04 7.03 7.02 2qt3A1 ASN 371 HD22 0.01 -0.04 0.08 -0.04 7.74 7.74 2qt3A1 SER 372 H 0.07 0.21 -0.42 -0.55 8.46 7.77 2qt3A1 SER 372 HA -0.00 0.22 0.77 -0.75 4.49 4.73 2qt3A1 SER 372 HB2 0.09 -0.01 -0.09 -0.04 3.95 3.90 2qt3A1 SER 372 HB3 0.12 -0.14 -0.14 -0.04 3.93 3.73 2qt3A1 LEU 373 H -0.01 0.14 0.11 -0.55 8.37 8.07 2qt3A1 LEU 373 HA -0.01 0.20 0.55 -0.75 4.35 4.33 2qt3A1 LEU 373 HB2 0.06 -0.09 0.08 -0.04 1.64 1.65 2qt3A1 LEU 373 HB3 -0.07 0.06 0.05 -0.04 1.64 1.64 2qt3A1 LEU 373 HG -0.19 -0.03 0.03 -0.04 1.64 1.42 2qt3A1 LEU 373 HD13 -0.30 0.00 0.01 -0.04 0.93 0.60 2qt3A1 LEU 373 HD23 -0.10 0.03 -0.06 -0.04 0.89 0.72 2qt3A1 SER 374 H 0.13 0.09 -0.03 -0.55 8.46 8.10 2qt3A1 SER 374 HA 0.08 0.24 0.50 -0.75 4.49 4.55 2qt3A1 SER 374 HB2 0.00 0.05 0.14 -0.04 3.95 4.10 2qt3A1 SER 374 HB3 -0.02 0.24 -0.22 -0.04 3.93 3.89 2qt3A1 PRO 375 HA -1.70 0.12 0.39 -0.51 4.44 2.74 2qt3A1 PRO 375 HB2 -0.42 0.01 0.06 -0.04 2.28 1.88 2qt3A1 PRO 375 HB3 -1.55 0.09 0.07 -0.04 2.02 0.58 2qt3A1 PRO 375 HG2 -0.37 0.09 0.09 -0.04 2.03 1.80 2qt3A1 PRO 375 HG3 -0.97 0.08 0.07 -0.04 2.03 1.17 2qt3A1 PRO 375 HD2 -0.14 0.12 0.21 -0.04 3.68 3.82 2qt3A1 PRO 375 HD3 -0.08 0.19 0.20 -0.04 3.65 3.91 2qt3A1 GLN 376 H -0.24 0.15 -0.15 -0.55 8.47 7.68 2qt3A1 GLN 376 HA -0.15 0.12 0.34 -0.75 4.36 3.91 2qt3A1 GLN 376 HB2 -0.38 -0.06 0.06 -0.04 2.15 1.73 2qt3A1 GLN 376 HB3 -0.42 0.09 -0.04 -0.04 2.02 1.60 2qt3A1 GLN 376 HG2 -0.21 -0.01 0.06 -0.04 2.40 2.19 2qt3A1 GLN 376 HG3 -0.15 0.02 0.01 -0.04 2.39 2.23 2qt3A1 GLN 376 HE21 -0.06 0.02 0.03 -0.04 6.97 6.92 2qt3A1 GLN 376 HE22 -0.07 0.40 0.13 -0.04 7.69 8.11 2qt3A1 TRP 377 H -0.08 0.04 -0.21 -0.55 7.97 7.18 2qt3A1 TRP 377 HA -0.05 0.12 0.43 -0.75 4.62 4.37 2qt3A1 TRP 377 HB2 -0.09 -0.17 0.13 -0.04 3.23 3.06 2qt3A1 TRP 377 HB3 -0.05 0.04 0.04 -0.04 3.23 3.22 2qt3A1 TRP 377 HD1 -0.10 -0.02 -0.03 -0.04 7.22 7.03 2qt3A1 TRP 377 HE1 -0.06 0.05 -0.02 -0.04 10.20 10.13 2qt3A1 TRP 377 HE3 -0.03 -0.04 0.06 -0.04 7.59 7.54 2qt3A1 TRP 377 HZ2 -0.04 0.02 -0.01 -0.04 7.44 7.37 2qt3A1 TRP 377 HZ3 -0.02 0.05 -0.03 -0.04 7.13 7.10 2qt3A1 TRP 377 HH2 -0.02 0.03 -0.02 -0.04 7.19 7.14 2qt3A1 ALA 378 H -0.00 0.56 -0.25 -0.55 8.40 8.15 2qt3A1 ALA 378 HA 0.13 -0.01 0.41 -0.75 4.34 4.12 2qt3A1 ALA 378 HB3 0.03 0.03 0.02 -0.04 1.41 1.44 2qt3A1 ILE 379 H 0.05 0.49 -0.12 -0.55 8.25 8.12 2qt3A1 ILE 379 HA 0.12 0.06 0.41 -0.75 4.18 4.02 2qt3A1 ILE 379 HB 0.03 0.10 0.15 -0.04 1.89 2.13 2qt3A1 ILE 379 HG12 0.27 -0.05 -0.01 -0.04 1.49 1.66 2qt3A1 ILE 379 HG13 0.32 0.18 0.09 -0.04 1.21 1.75 2qt3A1 ILE 379 HG23 0.02 -0.02 -0.22 -0.04 0.93 0.68 2qt3A1 ILE 379 HD13 0.21 -0.04 -0.09 -0.04 0.88 0.92 2qt3A1 ILE 380 H 0.05 0.41 -0.12 -0.55 8.25 8.04 2qt3A1 ILE 380 HA 0.04 0.06 0.43 -0.75 4.18 3.96 2qt3A1 ILE 380 HB 0.23 -0.06 0.15 -0.04 1.89 2.17 2qt3A1 ILE 380 HG12 -0.06 0.01 0.01 -0.04 1.49 1.40 2qt3A1 ILE 380 HG13 -0.07 0.01 0.04 -0.04 1.21 1.14 2qt3A1 ILE 380 HG23 0.21 -0.00 -0.12 -0.04 0.93 0.98 2qt3A1 ILE 380 HD13 -0.45 -0.04 -0.13 -0.04 0.88 0.21 2qt3A1 ASP 381 H 0.20 0.81 -0.00 -0.55 8.40 8.86 2qt3A1 ASP 381 HA 0.11 0.03 0.41 -0.75 4.63 4.42 2qt3A1 ASP 381 HB2 0.13 0.00 0.18 -0.04 2.71 2.98 2qt3A1 ASP 381 HB3 0.07 -0.08 -0.07 -0.04 2.70 2.58 2qt3A1 GLN 382 H 0.09 0.55 -0.15 -0.55 8.47 8.41 2qt3A1 GLN 382 HA 0.05 0.00 0.22 -0.75 4.36 3.88 2qt3A1 GLN 382 HB2 0.03 0.21 -0.20 -0.04 2.15 2.15 2qt3A1 GLN 382 HB3 0.02 -0.11 0.17 -0.04 2.02 2.07 2qt3A1 GLN 382 HG2 0.02 0.22 -0.21 -0.04 2.40 2.39 2qt3A1 GLN 382 HG3 -0.00 -0.08 -0.04 -0.04 2.39 2.23 2qt3A1 GLN 382 HE21 -0.03 0.15 -0.05 -0.04 6.97 7.00 2qt3A1 GLN 382 HE22 0.02 0.65 0.17 -0.04 7.69 8.49 2qt3A1 ALA 383 H 0.08 -0.03 -0.30 -0.55 8.40 7.60 2qt3A1 ALA 383 HA 0.05 0.10 0.45 -0.75 4.34 4.19 2qt3A1 ALA 383 HB3 0.05 -0.02 -0.03 -0.04 1.41 1.37 2qt3A1 LYS 384 H 0.06 0.09 0.14 -0.55 8.42 8.16 2qt3A1 LYS 384 HA 0.11 0.05 0.38 -0.75 4.32 4.11 2qt3A1 LYS 384 HB2 0.05 -0.02 0.04 -0.04 1.87 1.90 2qt3A1 LYS 384 HB3 0.05 0.06 0.09 -0.04 1.79 1.96 2qt3A1 LYS 384 HG2 0.07 0.03 0.06 -0.04 1.46 1.58 2qt3A1 LYS 384 HG3 0.05 -0.02 0.10 -0.04 1.46 1.55 2qt3A1 LYS 384 HD2 0.04 0.02 0.04 -0.04 1.69 1.75 2qt3A1 LYS 384 HD3 0.04 -0.00 0.03 -0.04 1.68 1.70 2qt3A1 LYS 384 HE2 0.03 -0.03 0.00 -0.04 2.99 2.95 2qt3A1 LYS 384 HE3 0.03 0.02 -0.02 -0.04 2.99 2.98 2qt3A1 ARG 385 H 0.10 0.14 0.17 -0.55 8.46 8.32 2qt3A1 ARG 385 HA 0.13 0.01 0.52 -0.75 4.34 4.24 2qt3A1 ARG 385 HB2 0.07 0.04 0.02 -0.04 1.90 1.99 2qt3A1 ARG 385 HB3 0.11 0.01 -0.05 -0.04 1.80 1.82 2qt3A1 ARG 385 HG2 0.17 -0.03 0.10 -0.04 1.67 1.87 2qt3A1 ARG 385 HG3 0.19 0.01 -0.37 -0.04 1.67 1.46 2qt3A1 ARG 385 HD2 0.43 0.11 -0.08 -0.04 3.22 3.64 2qt3A1 ARG 385 HD3 0.26 -0.04 -0.08 -0.04 3.22 3.32 2qt3A1 LEU 386 H 0.07 0.58 0.36 -0.55 8.37 8.84 2qt3A1 LEU 386 HA 0.03 0.09 0.75 -0.75 4.35 4.46 2qt3A1 LEU 386 HB2 0.04 0.08 -0.02 -0.04 1.64 1.70 2qt3A1 LEU 386 HB3 0.02 -0.04 0.03 -0.04 1.64 1.61 2qt3A1 LEU 386 HG 0.05 -0.06 -0.32 -0.04 1.64 1.27 2qt3A1 LEU 386 HD13 0.02 0.01 -0.08 -0.04 0.93 0.85 2qt3A1 LEU 386 HD23 0.03 -0.00 -0.11 -0.04 0.89 0.76 2qt3A1 CYS 387 H 0.04 0.35 0.21 -0.55 8.50 8.56 2qt3A1 CYS 387 HA 0.01 0.25 0.70 -0.75 4.58 4.79 2qt3A1 CYS 387 HB2 0.01 0.08 -0.34 -0.04 2.97 2.69 2qt3A1 CYS 387 HB3 0.01 -0.11 -0.03 -0.04 2.97 2.80 2qt3A1 VAL 388 H -0.00 0.56 0.33 -0.55 8.24 8.57 2qt3A1 VAL 388 HA -0.01 0.22 1.14 -0.75 4.13 4.74 2qt3A1 VAL 388 HB -0.01 -0.09 0.10 -0.04 2.12 2.08 2qt3A1 VAL 388 HG13 -0.02 0.04 -0.13 -0.04 0.97 0.82 2qt3A1 VAL 388 HG23 0.03 0.02 -0.18 -0.04 0.95 0.78 2qt3A1 ILE 389 H -0.03 0.89 0.36 -0.55 8.25 8.93 2qt3A1 ILE 389 HA -0.02 0.26 1.13 -0.75 4.18 4.80 2qt3A1 ILE 389 HB -0.03 -0.13 -0.00 -0.04 1.89 1.69 2qt3A1 ILE 389 HG12 -0.01 0.04 -0.32 -0.04 1.49 1.15 2qt3A1 ILE 389 HG13 -0.01 -0.12 -0.55 -0.04 1.21 0.49 2qt3A1 ILE 389 HG23 -0.02 0.04 -0.41 -0.04 0.93 0.50 2qt3A1 ILE 389 HD13 -0.01 -0.01 -0.27 -0.04 0.88 0.54 2qt3A1 LYS 390 H -0.03 0.70 0.31 -0.55 8.42 8.85 2qt3A1 LYS 390 HA -0.05 0.06 1.02 -0.75 4.32 4.60 2qt3A1 LYS 390 HB2 -0.06 0.01 -0.10 -0.04 1.87 1.68 2qt3A1 LYS 390 HB3 -0.04 0.11 0.05 -0.04 1.79 1.88 2qt3A1 LYS 390 HG2 -0.05 -0.06 -0.14 -0.04 1.46 1.17 2qt3A1 LYS 390 HG3 -0.13 -0.05 -0.01 -0.04 1.46 1.23 2qt3A1 LYS 390 HD2 -0.06 0.27 -0.54 -0.04 1.69 1.32 2qt3A1 LYS 390 HD3 -0.04 0.08 -0.51 -0.04 1.68 1.17 2qt3A1 LYS 390 HE2 -0.15 0.00 -0.19 -0.04 2.99 2.61 2qt3A1 LYS 390 HE3 -0.05 0.00 -0.52 -0.04 2.99 2.38 2qt3A1 ASN 391 H -0.02 0.13 -0.00 -0.55 8.53 8.10 2qt3A1 ASN 391 HA 0.00 -0.01 0.36 -0.75 4.76 4.36 2qt3A1 ASN 391 HB2 -0.01 0.21 -0.02 -0.04 2.88 3.03 2qt3A1 ASN 391 HB3 0.00 -0.05 0.21 -0.04 2.79 2.91 2qt3A1 ASN 391 HD21 -0.00 0.06 -0.05 -0.04 7.03 7.00 2qt3A1 ASN 391 HD22 -0.00 0.05 -0.09 -0.04 7.74 7.66 2qt3A1 GLY 392 H -0.01 0.46 -0.18 -0.55 8.43 8.16 2qt3A1 GLY 392 HA2 -0.00 -0.09 0.17 -0.51 4.01 3.57 2qt3A1 GLY 392 HA3 0.01 0.41 0.41 -0.51 4.01 4.33 2qt3A1 ARG 393 H -0.01 0.46 -0.61 -0.55 8.46 7.75 2qt3A1 ARG 393 HA -0.00 0.12 0.89 -0.75 4.34 4.59 2qt3A1 ARG 393 HB2 -0.01 0.17 0.06 -0.04 1.90 2.08 2qt3A1 ARG 393 HB3 -0.01 -0.02 -0.02 -0.04 1.80 1.71 2qt3A1 ARG 393 HG2 0.00 -0.06 -0.05 -0.04 1.67 1.53 2qt3A1 ARG 393 HG3 0.00 0.14 -0.22 -0.04 1.67 1.55 2qt3A1 ARG 393 HD2 0.00 -0.06 -0.01 -0.04 3.22 3.11 2qt3A1 ARG 393 HD3 -0.00 0.07 0.01 -0.04 3.22 3.26 2qt3A1 ILE 394 H -0.01 0.15 0.12 -0.55 8.25 7.97 2qt3A1 ILE 394 HA -0.01 0.14 0.73 -0.75 4.18 4.28 2qt3A1 ILE 394 HB -0.01 -0.02 0.16 -0.04 1.89 1.99 2qt3A1 ILE 394 HG12 -0.01 0.00 -0.12 -0.04 1.49 1.33 2qt3A1 ILE 394 HG13 -0.00 -0.01 -0.05 -0.04 1.21 1.11 2qt3A1 ILE 394 HG23 -0.01 -0.00 -0.13 -0.04 0.93 0.75 2qt3A1 ILE 394 HD13 -0.00 -0.00 -0.06 -0.04 0.88 0.77 2qt3A1 ILE 395 H -0.02 0.52 0.44 -0.55 8.25 8.64 2qt3A1 ILE 395 HA -0.02 0.13 1.03 -0.75 4.18 4.57 2qt3A1 ILE 395 HB -0.03 0.03 0.08 -0.04 1.89 1.93 2qt3A1 ILE 395 HG12 -0.03 -0.01 -0.01 -0.04 1.49 1.40 2qt3A1 ILE 395 HG13 -0.02 -0.04 -0.16 -0.04 1.21 0.95 2qt3A1 ILE 395 HG23 -0.02 0.04 -0.08 -0.04 0.93 0.83 2qt3A1 ILE 395 HD13 -0.03 0.00 -0.04 -0.04 0.88 0.77 2qt3A1 VAL 396 H -0.02 0.31 0.26 -0.55 8.24 8.24 2qt3A1 VAL 396 HA -0.03 0.31 0.90 -0.75 4.13 4.55 2qt3A1 VAL 396 HB -0.01 -0.13 0.07 -0.04 2.12 2.02 2qt3A1 VAL 396 HG13 -0.02 0.01 -0.31 -0.04 0.97 0.61 2qt3A1 VAL 396 HG23 -0.03 0.04 -0.37 -0.04 0.95 0.55 2qt3A1 LYS 397 H -0.02 0.71 0.11 -0.55 8.42 8.67 2qt3A1 LYS 397 HA -0.00 0.16 0.92 -0.75 4.32 4.65 2qt3A1 LYS 397 HB2 -0.01 -0.05 -0.16 -0.04 1.87 1.61 2qt3A1 LYS 397 HB3 -0.01 0.04 0.12 -0.04 1.79 1.90 2qt3A1 LYS 397 HG2 -0.00 0.03 -0.06 -0.04 1.46 1.39 2qt3A1 LYS 397 HG3 -0.00 -0.00 0.08 -0.04 1.46 1.49 2qt3A1 LYS 397 HD2 -0.00 -0.02 -0.00 -0.04 1.69 1.62 2qt3A1 LYS 397 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 2qt3A1 LYS 397 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 2qt3A1 LYS 397 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 2qt3A1 ASP 398 H 0.01 0.44 0.10 -0.55 8.40 8.40 2qt3A1 ASP 398 HA 0.01 0.07 0.42 -0.75 4.63 4.37 2qt3A1 ASP 398 HB2 -0.00 0.14 -0.12 -0.04 2.71 2.69 2qt3A1 ASP 398 HB3 0.00 -0.01 0.17 -0.04 2.70 2.82 2qt3A1 GLU 399 H -0.00 0.19 -0.02 -0.55 8.60 8.22 2qt3A1 GLU 399 HA -0.03 0.04 0.26 -0.75 4.29 3.81 2qt3A1 GLU 399 HB2 0.00 -0.06 -0.07 -0.04 2.09 1.93 2qt3A1 GLU 399 HB3 -0.00 0.12 -0.04 -0.04 1.99 2.03 2qt3A1 GLU 399 HG2 -0.04 0.02 0.12 -0.04 2.34 2.39 2qt3A1 GLU 399 HG3 -0.00 -0.05 0.05 -0.04 2.34 2.31 2qt3A1 VAL 400 H -0.02 0.04 -0.69 -0.55 8.24 7.02 2qt3A1 VAL 400 HA -0.03 0.10 0.73 -0.75 4.13 4.17 2qt3A1 VAL 400 HB -0.01 0.08 -0.13 -0.04 2.12 2.01 2qt3A1 VAL 400 HG13 -0.01 0.10 -0.03 -0.04 0.97 0.99 2qt3A1 VAL 400 HG23 -0.02 0.02 -0.04 -0.04 0.95 0.87 2qt3A1 ILE 401 H -0.06 0.13 0.09 -0.55 8.25 7.85 2qt3A1 ILE 401 HA -0.06 0.16 0.67 -0.75 4.18 4.19 2qt3A1 ILE 401 HB -0.16 -0.06 0.15 -0.04 1.89 1.78 2qt3A1 ILE 401 HG12 -0.10 0.05 -0.05 -0.04 1.49 1.35 2qt3A1 ILE 401 HG13 -0.10 -0.09 -0.01 -0.04 1.21 0.96 2qt3A1 ILE 401 HG23 -0.17 0.04 -0.21 -0.04 0.93 0.55 2qt3A1 ILE 401 HD13 -0.33 0.02 0.02 -0.04 0.88 0.55 2qt3A1 VAL 402 H -0.04 0.51 0.14 -0.55 8.24 8.30 2qt3A1 VAL 402 HA -0.03 0.03 0.41 -0.75 4.13 3.80 2qt3A1 VAL 402 HB -0.02 0.01 0.17 -0.04 2.12 2.24 2qt3A1 VAL 402 HG13 -0.01 -0.01 -0.04 -0.04 0.97 0.87 2qt3A1 VAL 402 HG23 -0.02 -0.01 -0.17 -0.04 0.95 0.71 2qt3A1 ALA 403 H -0.02 0.14 0.08 -0.55 8.40 8.05 2qt3A1 ALA 403 HA -0.02 0.23 0.64 -0.75 4.34 4.43 2qt3A1 ALA 403 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42