============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. PHE 12 1.000 26.811 7.573 49.609 -99.200 -91.000 TYR 39 0.840 25.956 4.151 22.761 -99.200 -91.000 PHE 40 1.000 21.728 5.135 19.566 -99.200 -91.000 HIS 48 0.900 28.325 -3.521 7.680 -99.200 -91.000 HIS 56 0.900 27.575 -1.530 26.744 -99.200 -91.000 HIS 72 0.900 30.585 -11.802 13.787 -99.200 -91.000 TRP 74 1.040 22.491 -16.821 19.084 -99.200 -91.000 TRP6 74 1.020 20.988 -15.011 18.939 -99.200 -91.000 PHE 89 1.000 29.882 11.405 36.357 -99.200 -91.000 PHE 94 1.000 40.393 -3.695 31.359 -99.200 -91.000 TRP 95 1.040 32.022 -6.774 34.656 -99.200 -91.000 TRP6 95 1.020 30.806 -6.756 36.680 -99.200 -91.000 TYR 133 0.840 29.433 8.132 10.055 -99.200 -91.000 PHE 137 1.000 35.508 10.801 12.532 -99.200 -91.000 PHE 141 1.000 37.342 14.650 17.119 -99.200 -91.000 PHE 150 1.000 39.775 2.134 17.642 -99.200 -91.000 PHE 160 1.000 25.175 9.680 22.687 -99.200 -91.000 PHE 171 1.000 21.758 8.711 48.004 -99.200 -91.000 TYR 174 0.840 18.531 11.955 52.521 -99.200 -91.000 PHE 193 1.000 25.578 1.474 50.034 -99.200 -91.000 HIS 202 0.900 29.471 -1.611 46.058 -99.200 -91.000 TYR 212 0.840 40.199 -2.746 38.651 -99.200 -91.000 PHE 213 1.000 37.550 -2.327 46.648 -99.200 -91.000 PHE 215 1.000 37.277 -9.736 49.583 -99.200 -91.000 PHE 225 1.000 24.547 -18.096 41.602 -99.200 -91.000 TYR 235 0.840 40.994 -12.491 38.121 -99.200 -91.000 PHE 237 1.000 36.332 -11.338 40.537 -99.200 -91.000 TYR 249 0.840 16.201 -6.124 34.749 -99.200 -91.000 TYR 251 0.840 21.186 -6.559 39.928 -99.200 -91.000 PHE 252 1.000 26.598 -10.043 42.833 -99.200 -91.000 HIS 253 0.900 32.116 -12.402 38.041 -99.200 -91.000 TRP 258 1.040 18.430 -13.612 36.202 -99.200 -91.000 TRP6 258 1.020 18.047 -12.451 34.178 -99.200 -91.000 PHE 272 1.000 32.725 -8.229 50.978 -99.200 -91.000 PHE 287 1.000 20.912 4.047 49.617 -99.200 -91.000 TYR 300 0.840 17.835 4.756 16.256 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hq8A1 ALA 22 HA 0.02 0.05 0.16 -0.75 4.34 3.81 3hq8A1 ALA 22 HB3 0.01 -0.02 0.13 -0.04 1.41 1.49 3hq8A1 ASP 23 H 0.02 0.18 0.09 -0.55 8.40 8.14 3hq8A1 ASP 23 HA 0.05 0.18 0.83 -0.75 4.63 4.93 3hq8A1 ASP 23 HB2 0.02 0.03 0.20 -0.04 2.71 2.92 3hq8A1 ASP 23 HB3 0.02 0.03 0.10 -0.04 2.70 2.82 3hq8A1 GLU 24 H 0.02 0.14 -0.30 -0.55 8.60 7.91 3hq8A1 GLU 24 HA 0.01 0.07 0.49 -0.75 4.29 4.11 3hq8A1 GLU 24 HB2 0.01 -0.00 0.07 -0.04 2.09 2.13 3hq8A1 GLU 24 HB3 0.02 0.10 -0.06 -0.04 1.99 2.00 3hq8A1 GLU 24 HG2 0.02 -0.01 -0.07 -0.04 2.34 2.23 3hq8A1 GLU 24 HG3 0.01 -0.00 0.02 -0.04 2.34 2.32 3hq8A1 LEU 25 H 0.04 0.27 -0.37 -0.55 8.37 7.76 3hq8A1 LEU 25 HA 0.07 0.05 0.30 -0.75 4.35 4.01 3hq8A1 LEU 25 HB2 0.05 0.16 0.12 -0.04 1.64 1.93 3hq8A1 LEU 25 HB3 0.11 -0.01 0.01 -0.04 1.64 1.71 3hq8A1 LEU 25 HG 0.08 -0.01 -0.04 -0.04 1.64 1.62 3hq8A1 LEU 25 HD13 0.03 -0.01 0.02 -0.04 0.93 0.93 3hq8A1 LEU 25 HD23 0.01 -0.01 0.00 -0.04 0.89 0.85 3hq8A1 GLN 26 H 0.08 0.19 -0.31 -0.55 8.47 7.89 3hq8A1 GLN 26 HA 0.16 0.08 0.43 -0.75 4.36 4.27 3hq8A1 GLN 26 HB2 -0.06 -0.05 0.11 -0.04 2.15 2.11 3hq8A1 GLN 26 HB3 -0.06 0.02 0.15 -0.04 2.02 2.09 3hq8A1 GLN 26 HG2 -0.18 0.01 -0.28 -0.04 2.40 1.90 3hq8A1 GLN 26 HG3 -0.62 0.09 -0.04 -0.04 2.39 1.78 3hq8A1 GLN 26 HE21 -0.28 0.17 0.01 -0.04 6.97 6.82 3hq8A1 GLN 26 HE22 -0.67 0.35 -0.06 -0.04 7.69 7.27 3hq8A1 GLN 27 H -0.00 0.17 -0.05 -0.55 8.47 8.05 3hq8A1 GLN 27 HA -0.02 0.07 0.32 -0.75 4.36 3.98 3hq8A1 GLN 27 HB2 0.00 0.02 0.12 -0.04 2.15 2.26 3hq8A1 GLN 27 HB3 -0.00 0.02 -0.02 -0.04 2.02 1.98 3hq8A1 GLN 27 HG2 -0.01 -0.03 0.03 -0.04 2.40 2.35 3hq8A1 GLN 27 HG3 -0.02 0.04 0.05 -0.04 2.39 2.42 3hq8A1 GLN 27 HE21 -0.01 0.03 0.00 -0.04 6.97 6.95 3hq8A1 GLN 27 HE22 -0.00 -0.05 0.06 -0.04 7.69 7.66 3hq8A1 ARG 28 H 0.04 0.49 -0.40 -0.55 8.46 8.03 3hq8A1 ARG 28 HA 0.03 0.00 0.40 -0.75 4.34 4.01 3hq8A1 ARG 28 HB2 0.04 0.03 -0.02 -0.04 1.90 1.92 3hq8A1 ARG 28 HB3 0.08 0.15 0.15 -0.04 1.80 2.14 3hq8A1 ARG 28 HG2 0.05 0.00 -0.17 -0.04 1.67 1.52 3hq8A1 ARG 28 HG3 0.03 -0.02 -0.03 -0.04 1.67 1.60 3hq8A1 ARG 28 HD2 0.03 -0.04 -0.09 -0.04 3.22 3.08 3hq8A1 ARG 28 HD3 0.06 -0.01 -0.03 -0.04 3.22 3.20 3hq8A1 ALA 29 H 0.14 0.60 0.04 -0.55 8.40 8.63 3hq8A1 ALA 29 HA 0.27 -0.07 0.33 -0.75 4.34 4.12 3hq8A1 ALA 29 HB3 0.36 0.01 0.09 -0.04 1.41 1.83 3hq8A1 GLN 30 H 0.07 0.52 -0.23 -0.55 8.47 8.28 3hq8A1 GLN 30 HA 0.05 0.03 0.39 -0.75 4.36 4.07 3hq8A1 GLN 30 HB2 -0.00 0.12 0.05 -0.04 2.15 2.27 3hq8A1 GLN 30 HB3 -0.01 -0.02 0.10 -0.04 2.02 2.04 3hq8A1 GLN 30 HG2 -0.07 0.01 0.01 -0.04 2.40 2.31 3hq8A1 GLN 30 HG3 -0.03 0.19 -0.19 -0.04 2.39 2.31 3hq8A1 GLN 30 HE21 -0.09 -0.09 -0.05 -0.04 6.97 6.70 3hq8A1 GLN 30 HE22 -0.11 0.52 0.02 -0.04 7.69 8.08 3hq8A1 GLY 31 H 0.04 0.50 -0.40 -0.55 8.43 8.03 3hq8A1 GLY 31 HA2 -0.00 0.08 0.66 -0.51 4.01 4.24 3hq8A1 GLY 31 HA3 -0.00 -0.04 0.31 -0.51 4.01 3.77 3hq8A1 LEU 32 H -0.02 0.22 0.04 -0.55 8.37 8.06 3hq8A1 LEU 32 HA -0.15 0.13 0.87 -0.75 4.35 4.45 3hq8A1 LEU 32 HB2 -0.61 0.01 0.06 -0.04 1.64 1.06 3hq8A1 LEU 32 HB3 -0.45 -0.05 0.06 -0.04 1.64 1.16 3hq8A1 LEU 32 HG -0.09 0.01 -0.12 -0.04 1.64 1.41 3hq8A1 LEU 32 HD13 0.01 0.05 -0.13 -0.04 0.93 0.81 3hq8A1 LEU 32 HD23 -0.10 -0.02 -0.06 -0.04 0.89 0.67 3hq8A1 PHE 33 H 0.11 0.55 0.11 -0.55 8.34 8.56 3hq8A1 PHE 33 HA 0.08 0.10 0.84 -0.75 4.62 4.90 3hq8A1 PHE 33 HB2 0.18 0.05 -0.06 -0.04 3.15 3.28 3hq8A1 PHE 33 HB3 0.23 -0.02 0.03 -0.04 3.06 3.26 3hq8A1 PHE 33 HD2 0.21 0.12 0.02 -0.04 7.28 7.58 3hq8A1 PHE 33 HE2 0.18 0.06 0.02 -0.04 7.38 7.59 3hq8A1 PHE 33 HZ 0.28 -0.03 -0.06 -0.04 7.32 7.47 3hq8A1 LYS 34 H 0.24 0.32 -0.00 -0.55 8.42 8.43 3hq8A1 LYS 34 HA 0.04 0.16 0.65 -0.75 4.32 4.41 3hq8A1 LYS 34 HB2 0.02 -0.10 -0.43 -0.04 1.87 1.32 3hq8A1 LYS 34 HB3 -0.04 0.02 -0.07 -0.04 1.79 1.66 3hq8A1 LYS 34 HG2 -0.01 0.11 0.07 -0.04 1.46 1.60 3hq8A1 LYS 34 HG3 -0.03 -0.08 -0.05 -0.04 1.46 1.26 3hq8A1 LYS 34 HD2 -0.07 -0.06 -0.02 -0.04 1.69 1.50 3hq8A1 LYS 34 HD3 -0.04 0.20 -0.03 -0.04 1.68 1.76 3hq8A1 LYS 34 HE2 -0.03 -0.07 -0.00 -0.04 2.99 2.85 3hq8A1 LYS 34 HE3 -0.02 0.04 0.05 -0.04 2.99 3.01 3hq8A1 PRO 35 HA -0.00 0.01 0.44 -0.51 4.44 4.38 3hq8A1 PRO 35 HB2 -0.03 0.05 -0.09 -0.04 2.28 2.16 3hq8A1 PRO 35 HB3 -0.04 0.03 0.09 -0.04 2.02 2.05 3hq8A1 PRO 35 HG2 -0.04 0.01 -0.10 -0.04 2.03 1.86 3hq8A1 PRO 35 HG3 -0.04 0.04 -0.02 -0.04 2.03 1.97 3hq8A1 PRO 35 HD2 -0.02 0.12 0.18 -0.04 3.68 3.92 3hq8A1 PRO 35 HD3 -0.03 0.16 0.08 -0.04 3.65 3.83 3hq8A1 VAL 36 H -0.01 -0.00 0.14 -0.55 8.24 7.81 3hq8A1 VAL 36 HA -0.16 0.19 0.57 -0.75 4.13 3.98 3hq8A1 VAL 36 HB 0.03 -0.15 0.01 -0.04 2.12 1.97 3hq8A1 VAL 36 HG13 0.18 0.00 -0.13 -0.04 0.97 0.98 3hq8A1 VAL 36 HG23 0.03 0.01 0.02 -0.04 0.95 0.96 3hq8A1 PRO 37 HA -0.01 -0.01 0.32 -0.51 4.44 4.22 3hq8A1 PRO 37 HB2 0.05 0.13 -0.00 -0.04 2.28 2.42 3hq8A1 PRO 37 HB3 0.00 0.00 0.11 -0.04 2.02 2.10 3hq8A1 PRO 37 HG2 0.23 0.05 0.03 -0.04 2.03 2.29 3hq8A1 PRO 37 HG3 0.02 0.04 0.08 -0.04 2.03 2.12 3hq8A1 PRO 37 HD2 -0.27 0.06 0.24 -0.04 3.68 3.66 3hq8A1 PRO 37 HD3 -0.19 0.24 0.22 -0.04 3.65 3.88 3hq8A1 ALA 38 H 0.00 0.09 0.14 -0.55 8.40 8.09 3hq8A1 ALA 38 HA 0.01 0.10 0.34 -0.75 4.34 4.03 3hq8A1 ALA 38 HB3 0.00 -0.01 0.12 -0.04 1.41 1.48 3hq8A1 LYS 39 H 0.03 0.16 -0.90 -0.55 8.42 7.16 3hq8A1 LYS 39 HA 0.01 0.10 0.74 -0.75 4.32 4.41 3hq8A1 LYS 39 HB2 0.01 -0.03 -0.48 -0.04 1.87 1.32 3hq8A1 LYS 39 HB3 0.01 -0.02 -0.16 -0.04 1.79 1.58 3hq8A1 LYS 39 HG2 -0.00 -0.02 0.07 -0.04 1.46 1.47 3hq8A1 LYS 39 HG3 0.00 -0.06 -0.05 -0.04 1.46 1.31 3hq8A1 LYS 39 HD2 0.00 0.29 -0.20 -0.04 1.69 1.74 3hq8A1 LYS 39 HD3 -0.00 -0.07 -0.05 -0.04 1.68 1.51 3hq8A1 LYS 39 HE2 0.01 0.01 -0.17 -0.04 2.99 2.80 3hq8A1 LYS 39 HE3 0.00 -0.03 -0.07 -0.04 2.99 2.85 3hq8A1 ALA 40 H -0.01 0.06 0.07 -0.55 8.40 7.98 3hq8A1 ALA 40 HA -0.00 0.19 0.26 -0.75 4.34 4.04 3hq8A1 ALA 40 HB3 -0.05 -0.02 -0.14 -0.04 1.41 1.16 3hq8A1 PRO 41 HA 0.05 -0.00 0.53 -0.51 4.44 4.50 3hq8A1 PRO 41 HB2 0.08 0.10 -0.06 -0.04 2.28 2.35 3hq8A1 PRO 41 HB3 0.20 0.00 0.09 -0.04 2.02 2.27 3hq8A1 PRO 41 HG2 -0.09 0.01 0.03 -0.04 2.03 1.94 3hq8A1 PRO 41 HG3 0.06 0.03 0.01 -0.04 2.03 2.09 3hq8A1 PRO 41 HD2 -0.09 0.22 0.21 -0.04 3.68 3.98 3hq8A1 PRO 41 HD3 0.13 0.14 0.14 -0.04 3.65 4.02 3hq8A1 THR 42 H 0.02 0.06 0.15 -0.55 8.28 7.96 3hq8A1 THR 42 HA -0.01 0.01 0.49 -0.75 4.39 4.13 3hq8A1 THR 42 HB 0.01 -0.02 0.01 -0.04 4.32 4.27 3hq8A1 THR 42 HG23 -0.00 0.03 -0.01 -0.04 1.22 1.20 3hq8A1 LEU 43 H -0.01 0.12 0.19 -0.55 8.37 8.12 3hq8A1 LEU 43 HA -0.01 0.20 0.87 -0.75 4.35 4.65 3hq8A1 LEU 43 HB2 -0.02 0.07 0.13 -0.04 1.64 1.78 3hq8A1 LEU 43 HB3 -0.01 0.01 -0.11 -0.04 1.64 1.49 3hq8A1 LEU 43 HG -0.03 -0.01 -0.01 -0.04 1.64 1.55 3hq8A1 LEU 43 HD13 -0.05 0.04 -0.12 -0.04 0.93 0.76 3hq8A1 LEU 43 HD23 -0.05 0.01 -0.08 -0.04 0.89 0.73 3hq8A1 LYS 44 H -0.00 0.21 0.08 -0.55 8.42 8.15 3hq8A1 LYS 44 HA 0.00 -0.00 0.44 -0.75 4.32 4.01 3hq8A1 LYS 44 HB2 0.00 0.05 0.12 -0.04 1.87 2.00 3hq8A1 LYS 44 HB3 0.00 0.03 0.10 -0.04 1.79 1.88 3hq8A1 LYS 44 HG2 0.00 -0.04 0.03 -0.04 1.46 1.41 3hq8A1 LYS 44 HG3 0.00 0.02 0.01 -0.04 1.46 1.45 3hq8A1 LYS 44 HD2 0.01 0.00 -0.11 -0.04 1.69 1.55 3hq8A1 LYS 44 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 3hq8A1 LYS 44 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 3hq8A1 LYS 44 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97 3hq8A1 GLY 45 H 0.01 0.14 0.19 -0.55 8.43 8.22 3hq8A1 GLY 45 HA2 0.02 -0.02 0.31 -0.51 4.01 3.81 3hq8A1 GLY 45 HA3 0.02 0.08 0.35 -0.51 4.01 3.94 3hq8A1 ASN 46 H 0.02 0.22 -0.36 -0.55 8.53 7.86 3hq8A1 ASN 46 HA 0.08 0.13 0.61 -0.75 4.76 4.83 3hq8A1 ASN 46 HB2 0.04 0.09 -0.38 -0.04 2.88 2.60 3hq8A1 ASN 46 HB3 0.02 -0.07 -0.19 -0.04 2.79 2.51 3hq8A1 ASN 46 HD21 0.04 0.25 0.05 -0.04 7.03 7.33 3hq8A1 ASN 46 HD22 0.01 -0.00 -0.06 -0.04 7.74 7.65 3hq8A1 PRO 47 HA -0.02 0.00 0.43 -0.51 4.44 4.35 3hq8A1 PRO 47 HB2 -0.04 0.05 0.09 -0.04 2.28 2.33 3hq8A1 PRO 47 HB3 -0.02 0.02 0.09 -0.04 2.02 2.07 3hq8A1 PRO 47 HG2 -0.01 0.04 0.05 -0.04 2.03 2.07 3hq8A1 PRO 47 HG3 0.00 -0.02 0.05 -0.04 2.03 2.02 3hq8A1 PRO 47 HD2 0.01 0.16 0.04 -0.04 3.68 3.84 3hq8A1 PRO 47 HD3 0.03 0.07 -0.29 -0.04 3.65 3.42 3hq8A1 ALA 48 H -0.03 0.07 0.29 -0.55 8.40 8.20 3hq8A1 ALA 48 HA -0.05 0.03 0.54 -0.75 4.34 4.10 3hq8A1 ALA 48 HB3 -0.03 0.01 0.10 -0.04 1.41 1.45 3hq8A1 SER 49 H -0.08 0.16 0.24 -0.55 8.46 8.23 3hq8A1 SER 49 HA -0.04 0.18 0.45 -0.75 4.49 4.32 3hq8A1 SER 49 HB2 -0.06 0.00 0.15 -0.04 3.95 4.01 3hq8A1 SER 49 HB3 -0.08 0.17 -0.09 -0.04 3.93 3.89 3hq8A1 PRO 50 HA -0.02 0.09 0.45 -0.51 4.44 4.44 3hq8A1 PRO 50 HB2 -0.03 -0.05 0.15 -0.04 2.28 2.30 3hq8A1 PRO 50 HB3 -0.02 0.07 0.09 -0.04 2.02 2.11 3hq8A1 PRO 50 HG2 -0.03 0.06 0.11 -0.04 2.03 2.13 3hq8A1 PRO 50 HG3 -0.02 0.07 0.10 -0.04 2.03 2.14 3hq8A1 PRO 50 HD2 -0.03 0.15 0.23 -0.04 3.68 3.99 3hq8A1 PRO 50 HD3 -0.03 0.17 0.09 -0.04 3.65 3.84 3hq8A1 VAL 51 H -0.06 0.17 -0.09 -0.55 8.24 7.72 3hq8A1 VAL 51 HA -0.05 0.04 0.31 -0.75 4.13 3.68 3hq8A1 VAL 51 HB -0.08 0.06 -0.10 -0.04 2.12 1.97 3hq8A1 VAL 51 HG13 -0.03 0.00 0.01 -0.04 0.97 0.91 3hq8A1 VAL 51 HG23 -0.09 0.01 -0.13 -0.04 0.95 0.70 3hq8A1 LYS 52 H -0.11 0.18 -0.29 -0.55 8.42 7.64 3hq8A1 LYS 52 HA -0.17 0.03 0.28 -0.75 4.32 3.71 3hq8A1 LYS 52 HB2 -0.20 0.00 0.19 -0.04 1.87 1.82 3hq8A1 LYS 52 HB3 -0.11 -0.04 0.12 -0.04 1.79 1.72 3hq8A1 LYS 52 HG2 -0.12 -0.06 -0.01 -0.04 1.46 1.22 3hq8A1 LYS 52 HG3 -0.59 0.02 0.02 -0.04 1.46 0.87 3hq8A1 LYS 52 HD2 -0.19 0.05 0.04 -0.04 1.69 1.55 3hq8A1 LYS 52 HD3 -0.09 -0.02 -0.19 -0.04 1.68 1.34 3hq8A1 LYS 52 HE2 -1.11 -0.10 -0.08 -0.04 2.99 1.65 3hq8A1 LYS 52 HE3 -0.64 0.19 0.04 -0.04 2.99 2.55 3hq8A1 VAL 53 H -0.04 0.47 -0.08 -0.55 8.24 8.05 3hq8A1 VAL 53 HA 0.06 0.08 0.34 -0.75 4.13 3.86 3hq8A1 VAL 53 HB 0.02 0.06 0.09 -0.04 2.12 2.25 3hq8A1 VAL 53 HG13 0.19 0.00 -0.02 -0.04 0.97 1.11 3hq8A1 VAL 53 HG23 0.01 0.06 -0.06 -0.04 0.95 0.92 3hq8A1 GLU 54 H -0.04 0.44 -0.13 -0.55 8.60 8.32 3hq8A1 GLU 54 HA -0.10 0.01 0.38 -0.75 4.29 3.82 3hq8A1 GLU 54 HB2 -0.04 0.04 0.11 -0.04 2.09 2.16 3hq8A1 GLU 54 HB3 -0.05 0.08 0.14 -0.04 1.99 2.13 3hq8A1 GLU 54 HG2 -0.04 -0.03 -0.01 -0.04 2.34 2.23 3hq8A1 GLU 54 HG3 -0.05 -0.01 -0.08 -0.04 2.34 2.16 3hq8A1 LEU 55 H -0.07 0.75 -0.06 -0.55 8.37 8.44 3hq8A1 LEU 55 HA -0.01 -0.01 0.42 -0.75 4.35 4.00 3hq8A1 LEU 55 HB2 -0.09 -0.04 0.03 -0.04 1.64 1.51 3hq8A1 LEU 55 HB3 -0.13 0.12 0.13 -0.04 1.64 1.72 3hq8A1 LEU 55 HG -0.31 0.01 -0.20 -0.04 1.64 1.10 3hq8A1 LEU 55 HD13 -0.32 -0.02 -0.05 -0.04 0.93 0.50 3hq8A1 LEU 55 HD23 -0.54 -0.00 -0.19 -0.04 0.89 0.12 3hq8A1 GLY 56 H -0.06 0.67 -0.11 -0.55 8.43 8.37 3hq8A1 GLY 56 HA2 -0.02 -0.08 0.20 -0.51 4.01 3.60 3hq8A1 GLY 56 HA3 0.03 0.27 0.07 -0.51 4.01 3.87 3hq8A1 LYS 57 H -0.25 0.49 -0.32 -0.55 8.42 7.78 3hq8A1 LYS 57 HA -1.20 0.01 0.40 -0.75 4.32 2.79 3hq8A1 LYS 57 HB2 -0.62 0.12 0.13 -0.04 1.87 1.45 3hq8A1 LYS 57 HB3 -0.30 0.03 0.22 -0.04 1.79 1.69 3hq8A1 LYS 57 HG2 -0.40 -0.02 -0.11 -0.04 1.46 0.89 3hq8A1 LYS 57 HG3 -0.98 -0.03 -0.01 -0.04 1.46 0.40 3hq8A1 LYS 57 HD2 -0.13 -0.04 -0.03 -0.04 1.69 1.45 3hq8A1 LYS 57 HD3 -0.21 -0.02 -0.03 -0.04 1.68 1.38 3hq8A1 LYS 57 HE2 -0.15 -0.07 0.02 -0.04 2.99 2.75 3hq8A1 LYS 57 HE3 -0.22 0.03 -0.02 -0.04 2.99 2.74 3hq8A1 MET 58 H -0.10 0.56 0.06 -0.55 8.47 8.44 3hq8A1 MET 58 HA 0.02 -0.01 0.35 -0.75 4.52 4.12 3hq8A1 MET 58 HB2 0.15 0.16 0.10 -0.04 2.15 2.53 3hq8A1 MET 58 HB3 0.20 -0.07 -0.03 -0.04 2.03 2.09 3hq8A1 MET 58 HG2 -0.01 -0.10 -0.14 -0.04 2.63 2.34 3hq8A1 MET 58 HG3 -0.04 0.16 0.10 -0.04 2.56 2.75 3hq8A1 MET 58 HE3 -0.04 0.03 -0.06 -0.04 2.10 2.00 3hq8A1 LEU 59 H 0.01 0.39 -0.61 -0.55 8.37 7.62 3hq8A1 LEU 59 HA 0.02 -0.03 0.30 -0.75 4.35 3.89 3hq8A1 LEU 59 HB2 -0.01 0.15 0.19 -0.04 1.64 1.93 3hq8A1 LEU 59 HB3 -0.01 -0.07 0.02 -0.04 1.64 1.54 3hq8A1 LEU 59 HG -0.14 0.15 -0.00 -0.04 1.64 1.61 3hq8A1 LEU 59 HD13 -0.13 -0.03 -0.11 -0.04 0.93 0.62 3hq8A1 LEU 59 HD23 -0.24 -0.03 -0.03 -0.04 0.89 0.55 3hq8A1 TYR 60 H 0.14 0.68 0.07 -0.55 8.29 8.63 3hq8A1 TYR 60 HA -0.04 -0.06 0.49 -0.75 4.56 4.19 3hq8A1 TYR 60 HB2 0.08 0.13 0.22 -0.04 3.06 3.46 3hq8A1 TYR 60 HB3 -0.06 0.15 0.14 -0.04 2.98 3.18 3hq8A1 TYR 60 HD2 -0.59 0.01 -0.06 -0.04 7.15 6.46 3hq8A1 TYR 60 HE2 -0.17 0.00 0.01 -0.04 6.85 6.65 3hq8A1 PHE 61 H 0.22 0.42 -0.57 -0.55 8.34 7.86 3hq8A1 PHE 61 HA -0.03 -0.01 0.77 -0.75 4.62 4.59 3hq8A1 PHE 61 HB2 -0.14 0.13 0.01 -0.04 3.15 3.11 3hq8A1 PHE 61 HB3 -0.21 -0.05 0.14 -0.04 3.06 2.90 3hq8A1 PHE 61 HD2 -0.20 0.18 -0.03 -0.04 7.28 7.19 3hq8A1 PHE 61 HE2 -0.01 -0.02 -0.06 -0.04 7.38 7.26 3hq8A1 PHE 61 HZ 0.09 -0.03 -0.06 -0.04 7.32 7.27 3hq8A1 ASP 62 H 0.08 0.39 -0.17 -0.55 8.40 8.15 3hq8A1 ASP 62 HA 0.11 0.20 0.88 -0.75 4.63 5.08 3hq8A1 ASP 62 HB2 0.16 0.29 0.09 -0.04 2.71 3.22 3hq8A1 ASP 62 HB3 0.08 -0.05 0.23 -0.04 2.70 2.91 3hq8A1 PRO 63 HA 0.05 0.38 0.15 -0.51 4.44 4.50 3hq8A1 PRO 63 HB2 0.10 -0.07 -0.72 -0.04 2.28 1.55 3hq8A1 PRO 63 HB3 0.08 -0.01 -0.73 -0.04 2.02 1.31 3hq8A1 PRO 63 HG2 0.06 0.05 -0.12 -0.04 2.03 1.98 3hq8A1 PRO 63 HG3 0.10 0.08 -0.14 -0.04 2.03 2.03 3hq8A1 PRO 63 HD2 0.10 0.14 0.23 -0.04 3.68 4.11 3hq8A1 PRO 63 HD3 0.11 0.19 -0.11 -0.04 3.65 3.80 3hq8A1 ARG 64 H -0.01 0.06 -0.64 -0.55 8.46 7.32 3hq8A1 ARG 64 HA -0.21 0.22 0.70 -0.75 4.34 4.29 3hq8A1 ARG 64 HB2 -0.07 -0.02 -0.02 -0.04 1.90 1.75 3hq8A1 ARG 64 HB3 -0.23 0.05 0.05 -0.04 1.80 1.62 3hq8A1 ARG 64 HG2 -1.43 0.09 -0.03 -0.04 1.67 0.26 3hq8A1 ARG 64 HG3 -0.31 -0.07 -0.13 -0.04 1.67 1.12 3hq8A1 ARG 64 HD2 -0.14 0.01 -0.04 -0.04 3.22 3.02 3hq8A1 ARG 64 HD3 -0.13 -0.02 -0.03 -0.04 3.22 3.00 3hq8A1 LEU 65 H 0.02 0.35 -0.12 -0.55 8.37 8.08 3hq8A1 LEU 65 HA 0.05 0.02 0.56 -0.75 4.35 4.22 3hq8A1 LEU 65 HB2 0.02 0.13 0.08 -0.04 1.64 1.83 3hq8A1 LEU 65 HB3 0.04 -0.10 0.06 -0.04 1.64 1.61 3hq8A1 LEU 65 HG 0.01 0.15 0.15 -0.04 1.64 1.90 3hq8A1 LEU 65 HD13 -0.00 -0.03 -0.01 -0.04 0.93 0.84 3hq8A1 LEU 65 HD23 -0.00 -0.04 -0.02 -0.04 0.89 0.80 3hq8A1 SER 66 H 0.08 0.24 -0.67 -0.55 8.46 7.57 3hq8A1 SER 66 HA 0.06 0.12 0.78 -0.75 4.49 4.69 3hq8A1 SER 66 HB2 0.08 0.06 0.26 -0.04 3.95 4.32 3hq8A1 SER 66 HB3 0.07 0.22 0.09 -0.04 3.93 4.26 3hq8A1 ALA 67 H 0.02 0.44 0.16 -0.55 8.40 8.47 3hq8A1 ALA 67 HA 0.04 0.13 0.46 -0.75 4.34 4.22 3hq8A1 ALA 67 HB3 -0.10 0.05 0.19 -0.04 1.41 1.51 3hq8A1 SER 68 H 0.16 0.08 0.05 -0.55 8.46 8.21 3hq8A1 SER 68 HA 0.07 0.03 0.14 -0.75 4.49 3.97 3hq8A1 SER 68 HB2 0.10 0.05 -0.07 -0.04 3.95 3.98 3hq8A1 SER 68 HB3 0.21 0.01 0.06 -0.04 3.93 4.17 3hq8A1 HIS 69 H 0.24 0.06 -0.50 -0.55 8.41 7.68 3hq8A1 HIS 69 HA 0.06 0.42 0.10 -0.75 4.63 4.46 3hq8A1 HIS 69 HB2 0.06 0.33 0.52 -0.04 3.26 4.13 3hq8A1 HIS 69 HB3 0.06 -0.10 0.16 -0.04 3.20 3.27 3hq8A1 HIS 69 HD2 0.05 -0.09 0.00 -0.04 6.97 6.88 3hq8A1 HIS 69 HE1 0.04 0.02 -0.04 -0.04 7.75 7.73 3hq8A1 LEU 70 H 0.15 -0.20 0.02 -0.55 8.37 7.79 3hq8A1 LEU 70 HA 0.11 0.26 0.79 -0.75 4.35 4.76 3hq8A1 LEU 70 HB2 0.11 -0.10 -0.07 -0.04 1.64 1.54 3hq8A1 LEU 70 HB3 0.10 0.01 0.01 -0.04 1.64 1.72 3hq8A1 LEU 70 HG 0.10 0.10 -0.61 -0.04 1.64 1.20 3hq8A1 LEU 70 HD13 0.07 -0.03 -0.07 -0.04 0.93 0.86 3hq8A1 LEU 70 HD23 0.08 0.05 0.03 -0.04 0.89 1.00 3hq8A1 ILE 71 H 0.10 -0.10 0.16 -0.55 8.25 7.87 3hq8A1 ILE 71 HA 0.04 0.19 0.83 -0.75 4.18 4.48 3hq8A1 ILE 71 HB 0.07 -0.08 0.14 -0.04 1.89 1.98 3hq8A1 ILE 71 HG12 0.06 0.14 -0.17 -0.04 1.49 1.48 3hq8A1 ILE 71 HG13 0.10 -0.20 -0.15 -0.04 1.21 0.92 3hq8A1 ILE 71 HG23 -0.00 0.03 -0.11 -0.04 0.93 0.82 3hq8A1 ILE 71 HD13 0.08 0.04 -0.14 -0.04 0.88 0.82 3hq8A1 SER 72 H -0.01 0.15 0.08 -0.55 8.46 8.13 3hq8A1 SER 72 HA -0.04 0.28 0.41 -0.75 4.49 4.39 3hq8A1 SER 72 HB2 -0.14 0.19 -0.02 -0.04 3.95 3.95 3hq8A1 SER 72 HB3 0.00 0.02 -0.59 -0.04 3.93 3.32 3hq8A1 CYS 73 H -0.27 0.39 0.13 -0.55 8.50 8.19 3hq8A1 CYS 73 HA -0.18 0.06 0.45 -0.75 4.58 4.16 3hq8A1 CYS 73 HB2 -1.39 0.17 0.15 -0.04 2.97 1.86 3hq8A1 CYS 73 HB3 -0.52 0.03 0.03 -0.04 2.97 2.47 3hq8A1 ASN 74 H -0.50 0.26 -0.09 -0.55 8.53 7.65 3hq8A1 ASN 74 HA -0.22 0.35 0.22 -0.75 4.76 4.35 3hq8A1 ASN 74 HB2 -0.81 0.10 0.01 -0.04 2.88 2.14 3hq8A1 ASN 74 HB3 -0.25 -0.02 -0.07 -0.04 2.79 2.41 3hq8A1 ASN 74 HD21 0.26 -0.08 -0.05 -0.04 7.03 7.11 3hq8A1 ASN 74 HD22 0.18 0.04 -0.15 -0.04 7.74 7.77 3hq8A1 THR 75 H -0.14 0.06 -0.53 -0.55 8.28 7.12 3hq8A1 THR 75 HA -0.01 0.05 0.44 -0.75 4.39 4.11 3hq8A1 THR 75 HB -0.07 0.25 0.11 -0.04 4.32 4.56 3hq8A1 THR 75 HG23 -0.01 0.00 -0.04 -0.04 1.22 1.13 3hq8A1 CYS 76 H -0.21 0.18 -0.43 -0.55 8.50 7.50 3hq8A1 CYS 76 HA -0.18 0.14 0.74 -0.75 4.58 4.53 3hq8A1 CYS 76 HB2 -0.51 0.07 -0.01 -0.04 2.97 2.48 3hq8A1 CYS 76 HB3 -0.50 -0.02 -0.01 -0.04 2.97 2.40 3hq8A1 HIS 77 H -0.18 0.33 0.05 -0.55 8.41 8.08 3hq8A1 HIS 77 HA -0.00 0.43 0.77 -0.75 4.63 5.07 3hq8A1 HIS 77 HB2 0.03 -0.16 0.11 -0.04 3.26 3.20 3hq8A1 HIS 77 HB3 0.06 0.02 0.10 -0.04 3.20 3.34 3hq8A1 HIS 77 HD2 -0.10 -0.11 -0.01 -0.04 6.97 6.70 3hq8A1 HIS 77 HE1 0.03 -0.05 -0.04 -0.04 7.75 7.65 3hq8A1 ASN 78 H 0.04 0.75 -0.39 -0.55 8.53 8.38 3hq8A1 ASN 78 HA 0.08 0.08 0.25 -0.75 4.76 4.41 3hq8A1 ASN 78 HB2 0.01 0.32 -0.01 -0.04 2.88 3.16 3hq8A1 ASN 78 HB3 0.04 -0.19 0.06 -0.04 2.79 2.66 3hq8A1 ASN 78 HD21 0.07 -0.10 -0.02 -0.04 7.03 6.94 3hq8A1 ASN 78 HD22 0.02 0.19 0.00 -0.04 7.74 7.92 3hq8A1 VAL 79 H 0.17 0.26 0.23 -0.55 8.24 8.36 3hq8A1 VAL 79 HA 0.07 0.05 0.20 -0.75 4.13 3.69 3hq8A1 VAL 79 HB 0.09 0.04 0.06 -0.04 2.12 2.27 3hq8A1 VAL 79 HG13 0.15 0.02 0.06 -0.04 0.97 1.17 3hq8A1 VAL 79 HG23 0.26 -0.01 -0.11 -0.04 0.95 1.05 3hq8A1 GLY 80 H 0.14 0.05 -0.48 -0.55 8.43 7.60 3hq8A1 GLY 80 HA2 0.09 0.12 0.37 -0.51 4.01 4.08 3hq8A1 GLY 80 HA3 0.11 -0.01 0.25 -0.51 4.01 3.85 3hq8A1 LEU 81 H 0.06 0.74 -0.41 -0.55 8.37 8.21 3hq8A1 LEU 81 HA 0.05 0.18 0.78 -0.75 4.35 4.60 3hq8A1 LEU 81 HB2 0.02 0.06 0.05 -0.04 1.64 1.72 3hq8A1 LEU 81 HB3 0.00 0.02 0.15 -0.04 1.64 1.77 3hq8A1 LEU 81 HG 0.06 -0.10 -0.20 -0.04 1.64 1.36 3hq8A1 LEU 81 HD13 0.03 0.02 -0.09 -0.04 0.93 0.84 3hq8A1 LEU 81 HD23 0.07 0.01 -0.06 -0.04 0.89 0.86 3hq8A1 GLY 82 H 0.03 0.25 -0.18 -0.55 8.43 7.99 3hq8A1 GLY 82 HA2 0.01 0.00 0.29 -0.51 4.01 3.81 3hq8A1 GLY 82 HA3 -0.01 0.18 0.37 -0.51 4.01 4.04 3hq8A1 GLY 83 H 0.03 0.33 -0.59 -0.55 8.43 7.65 3hq8A1 GLY 83 HA2 0.06 -0.00 -0.18 -0.51 4.01 3.38 3hq8A1 GLY 83 HA3 0.02 -0.05 0.59 -0.51 4.01 4.07 3hq8A1 GLY 84 H -0.02 0.23 -0.30 -0.55 8.43 7.80 3hq8A1 GLY 84 HA2 0.09 0.39 0.75 -0.51 4.01 4.73 3hq8A1 GLY 84 HA3 -0.03 0.04 0.32 -0.51 4.01 3.82 3hq8A1 ASP 85 H -0.10 0.13 0.21 -0.55 8.40 8.10 3hq8A1 ASP 85 HA -0.05 0.18 0.80 -0.75 4.63 4.80 3hq8A1 ASP 85 HB2 -0.09 0.04 0.21 -0.04 2.71 2.83 3hq8A1 ASP 85 HB3 -0.13 0.26 -0.07 -0.04 2.70 2.72 3hq8A1 LEU 86 H -0.15 0.14 0.13 -0.55 8.37 7.95 3hq8A1 LEU 86 HA -0.17 0.25 0.34 -0.75 4.35 4.01 3hq8A1 LEU 86 HB2 0.08 0.05 0.12 -0.04 1.64 1.85 3hq8A1 LEU 86 HB3 0.17 -0.04 0.15 -0.04 1.64 1.88 3hq8A1 LEU 86 HG -0.03 -0.06 -0.25 -0.04 1.64 1.26 3hq8A1 LEU 86 HD13 0.08 -0.01 -0.06 -0.04 0.93 0.90 3hq8A1 LEU 86 HD23 -0.04 0.02 0.02 -0.04 0.89 0.85 3hq8A1 GLN 87 H -0.10 0.02 -0.47 -0.55 8.47 7.37 3hq8A1 GLN 87 HA 0.07 0.14 0.90 -0.75 4.36 4.73 3hq8A1 GLN 87 HB2 -0.08 -0.11 -0.35 -0.04 2.15 1.57 3hq8A1 GLN 87 HB3 -0.05 0.07 -0.11 -0.04 2.02 1.89 3hq8A1 GLN 87 HG2 -0.04 0.39 -0.14 -0.04 2.40 2.57 3hq8A1 GLN 87 HG3 -0.10 -0.12 -0.02 -0.04 2.39 2.11 3hq8A1 GLN 87 HE21 0.04 -0.11 -0.00 -0.04 6.97 6.87 3hq8A1 GLN 87 HE22 0.02 0.19 -0.07 -0.04 7.69 7.79 3hq8A1 ALA 88 H 0.02 0.09 0.08 -0.55 8.40 8.04 3hq8A1 ALA 88 HA -0.40 0.11 0.43 -0.75 4.34 3.73 3hq8A1 ALA 88 HB3 -0.01 -0.02 0.08 -0.04 1.41 1.42 3hq8A1 THR 89 H -0.07 0.11 -0.03 -0.55 8.28 7.74 3hq8A1 THR 89 HA -0.11 0.21 0.03 -0.75 4.39 3.77 3hq8A1 THR 89 HB -0.07 -0.04 -0.42 -0.04 4.32 3.75 3hq8A1 THR 89 HG23 -0.13 0.01 -0.53 -0.04 1.22 0.53 3hq8A1 SER 90 H -0.06 0.44 0.03 -0.55 8.46 8.32 3hq8A1 SER 90 HA -0.11 0.06 0.31 -0.75 4.49 4.00 3hq8A1 SER 90 HB2 -0.05 -0.04 0.05 -0.04 3.95 3.87 3hq8A1 SER 90 HB3 -0.09 0.01 -0.08 -0.04 3.93 3.72 3hq8A1 THR 91 H -0.17 0.22 0.13 -0.55 8.28 7.90 3hq8A1 THR 91 HA -0.16 0.17 1.27 -0.75 4.39 4.91 3hq8A1 THR 91 HB -0.38 0.04 -0.27 -0.04 4.32 3.67 3hq8A1 THR 91 HG23 -0.35 0.02 -0.02 -0.04 1.22 0.83 3hq8A1 GLY 92 H -0.07 0.27 0.06 -0.55 8.43 8.14 3hq8A1 GLY 92 HA2 -0.03 0.11 0.45 -0.51 4.01 4.02 3hq8A1 GLY 92 HA3 0.01 -0.02 0.42 -0.51 4.01 3.91 3hq8A1 HIS 93 H 0.14 0.32 0.24 -0.55 8.41 8.57 3hq8A1 HIS 93 HA 0.06 -0.01 0.54 -0.75 4.63 4.47 3hq8A1 HIS 93 HB2 0.03 0.11 0.04 -0.04 3.26 3.40 3hq8A1 HIS 93 HB3 0.03 0.04 0.11 -0.04 3.20 3.34 3hq8A1 HIS 93 HD2 0.03 -0.03 -0.12 -0.04 6.97 6.82 3hq8A1 HIS 93 HE1 0.02 0.18 0.14 -0.04 7.75 8.05 3hq8A1 GLY 94 H -0.34 0.17 0.22 -0.55 8.43 7.94 3hq8A1 GLY 94 HA2 -0.15 0.01 0.35 -0.51 4.01 3.70 3hq8A1 GLY 94 HA3 -0.04 0.12 0.45 -0.51 4.01 4.02 3hq8A1 TRP 95 H 0.12 0.30 -0.42 -0.55 7.97 7.42 3hq8A1 TRP 95 HA -0.02 0.13 0.12 -0.75 4.62 4.10 3hq8A1 TRP 95 HB2 -0.04 -0.10 -0.24 -0.04 3.23 2.81 3hq8A1 TRP 95 HB3 -0.02 0.16 0.33 -0.04 3.23 3.66 3hq8A1 TRP 95 HD1 -0.00 -0.02 0.04 -0.04 7.22 7.19 3hq8A1 TRP 95 HE1 0.01 -0.03 0.01 -0.04 10.20 10.15 3hq8A1 TRP 95 HE3 -0.01 -0.01 -0.02 -0.04 7.59 7.50 3hq8A1 TRP 95 HZ2 0.01 -0.02 0.00 -0.04 7.44 7.39 3hq8A1 TRP 95 HZ3 0.00 0.01 -0.00 -0.04 7.13 7.10 3hq8A1 TRP 95 HH2 0.01 -0.00 0.00 -0.04 7.19 7.16 3hq8A1 GLN 96 H 0.06 0.23 -0.61 -0.55 8.47 7.61 3hq8A1 GLN 96 HA 0.03 0.00 0.32 -0.75 4.36 3.96 3hq8A1 GLN 96 HB2 0.03 0.07 0.01 -0.04 2.15 2.22 3hq8A1 GLN 96 HB3 0.01 0.01 -0.21 -0.04 2.02 1.79 3hq8A1 GLN 96 HG2 0.07 -0.01 -0.02 -0.04 2.40 2.39 3hq8A1 GLN 96 HG3 0.07 -0.02 0.00 -0.04 2.39 2.40 3hq8A1 GLN 96 HE21 0.03 -0.03 -0.03 -0.04 6.97 6.91 3hq8A1 GLN 96 HE22 0.05 -0.03 -0.03 -0.04 7.69 7.64 3hq8A1 LYS 97 H -0.04 0.10 0.15 -0.55 8.42 8.08 3hq8A1 LYS 97 HA -0.14 0.11 0.73 -0.75 4.32 4.26 3hq8A1 LYS 97 HB2 -0.04 -0.09 0.15 -0.04 1.87 1.85 3hq8A1 LYS 97 HB3 -0.05 0.09 -0.08 -0.04 1.79 1.71 3hq8A1 LYS 97 HG2 -0.18 0.04 -0.04 -0.04 1.46 1.23 3hq8A1 LYS 97 HG3 -0.09 -0.05 0.01 -0.04 1.46 1.29 3hq8A1 LYS 97 HD2 -0.07 0.15 -0.07 -0.04 1.69 1.66 3hq8A1 LYS 97 HD3 -0.05 -0.06 -0.01 -0.04 1.68 1.52 3hq8A1 LYS 97 HE2 -0.00 -0.07 -0.01 -0.04 2.99 2.87 3hq8A1 LYS 97 HE3 -0.02 0.01 -0.05 -0.04 2.99 2.89 3hq8A1 GLY 98 H -0.07 0.77 0.29 -0.55 8.43 8.87 3hq8A1 GLY 98 HA2 -0.01 -0.00 0.41 -0.51 4.01 3.89 3hq8A1 GLY 98 HA3 -0.03 0.02 0.33 -0.51 4.01 3.82 3hq8A1 PRO 99 HA -0.02 0.16 0.63 -0.51 4.44 4.70 3hq8A1 PRO 99 HB2 0.02 0.01 0.00 -0.04 2.28 2.27 3hq8A1 PRO 99 HB3 0.01 -0.00 0.09 -0.04 2.02 2.07 3hq8A1 PRO 99 HG2 0.03 0.05 0.06 -0.04 2.03 2.13 3hq8A1 PRO 99 HG3 0.02 0.00 0.06 -0.04 2.03 2.07 3hq8A1 PRO 99 HD2 0.01 0.08 0.21 -0.04 3.68 3.94 3hq8A1 PRO 99 HD3 0.01 0.13 0.13 -0.04 3.65 3.87 3hq8A1 ARG 100 H -0.02 0.07 -0.11 -0.55 8.46 7.85 3hq8A1 ARG 100 HA -0.17 0.37 1.03 -0.75 4.34 4.82 3hq8A1 ARG 100 HB2 0.08 -0.08 0.03 -0.04 1.90 1.89 3hq8A1 ARG 100 HB3 -0.13 0.14 0.11 -0.04 1.80 1.88 3hq8A1 ARG 100 HG2 0.03 -0.14 -0.30 -0.04 1.67 1.22 3hq8A1 ARG 100 HG3 0.10 -0.07 -0.01 -0.04 1.67 1.64 3hq8A1 ARG 100 HD2 -0.26 0.09 0.11 -0.04 3.22 3.12 3hq8A1 ARG 100 HD3 -0.02 0.44 -0.07 -0.04 3.22 3.53 3hq8A1 ASN 101 H -0.30 0.43 0.10 -0.55 8.53 8.22 3hq8A1 ASN 101 HA -0.08 0.09 0.51 -0.75 4.76 4.52 3hq8A1 ASN 101 HB2 -0.23 -0.05 -0.04 -0.04 2.88 2.52 3hq8A1 ASN 101 HB3 0.24 -0.11 -0.10 -0.04 2.79 2.78 3hq8A1 ASN 101 HD21 -0.28 0.06 0.02 -0.04 7.03 6.79 3hq8A1 ASN 101 HD22 -0.21 0.53 0.05 -0.04 7.74 8.08 3hq8A1 ALA 102 H 0.00 0.04 0.07 -0.55 8.40 7.97 3hq8A1 ALA 102 HA 0.21 0.07 0.70 -0.75 4.34 4.57 3hq8A1 ALA 102 HB3 -0.06 -0.03 0.10 -0.04 1.41 1.39 3hq8A1 PRO 103 HA 0.16 -0.00 0.39 -0.51 4.44 4.47 3hq8A1 PRO 103 HB2 -0.09 0.07 -0.00 -0.04 2.28 2.22 3hq8A1 PRO 103 HB3 -0.09 -0.06 0.06 -0.04 2.02 1.89 3hq8A1 PRO 103 HG2 0.01 0.12 -0.03 -0.04 2.03 2.09 3hq8A1 PRO 103 HG3 -0.00 -0.02 0.04 -0.04 2.03 2.01 3hq8A1 PRO 103 HD2 0.33 -0.02 0.23 -0.04 3.68 4.18 3hq8A1 PRO 103 HD3 0.44 0.25 0.24 -0.04 3.65 4.54 3hq8A1 THR 104 H 0.02 0.03 0.07 -0.55 8.28 7.85 3hq8A1 THR 104 HA 0.05 0.11 0.01 -0.75 4.39 3.80 3hq8A1 THR 104 HB -0.01 0.04 0.09 -0.04 4.32 4.41 3hq8A1 THR 104 HG23 -0.03 0.00 -0.12 -0.04 1.22 1.03 3hq8A1 VAL 105 H 0.00 0.09 0.17 -0.55 8.24 7.96 3hq8A1 VAL 105 HA -0.14 0.20 0.67 -0.75 4.13 4.10 3hq8A1 VAL 105 HB -0.13 0.09 0.07 -0.04 2.12 2.11 3hq8A1 VAL 105 HG13 0.07 0.02 -0.09 -0.04 0.97 0.93 3hq8A1 VAL 105 HG23 -0.09 -0.03 0.10 -0.04 0.95 0.90 3hq8A1 LEU 106 H -0.04 0.08 0.04 -0.55 8.37 7.91 3hq8A1 LEU 106 HA -0.10 0.30 0.71 -0.75 4.35 4.51 3hq8A1 LEU 106 HB2 -0.02 0.04 0.05 -0.04 1.64 1.66 3hq8A1 LEU 106 HB3 -0.03 0.00 -0.09 -0.04 1.64 1.48 3hq8A1 LEU 106 HG -0.02 -0.12 -0.18 -0.04 1.64 1.28 3hq8A1 LEU 106 HD13 -0.00 0.02 -0.11 -0.04 0.93 0.79 3hq8A1 LEU 106 HD23 -0.04 0.02 -0.12 -0.04 0.89 0.71 3hq8A1 ASN 107 H -0.12 0.70 0.29 -0.55 8.53 8.86 3hq8A1 ASN 107 HA -0.19 0.03 0.29 -0.75 4.76 4.14 3hq8A1 ASN 107 HB2 0.06 0.20 0.03 -0.04 2.88 3.12 3hq8A1 ASN 107 HB3 0.30 -0.05 0.10 -0.04 2.79 3.10 3hq8A1 ASN 107 HD21 0.04 -0.06 -0.12 -0.04 7.03 6.85 3hq8A1 ASN 107 HD22 0.04 0.12 -0.24 -0.04 7.74 7.61 3hq8A1 SER 108 H -0.14 0.28 -0.81 -0.55 8.46 7.24 3hq8A1 SER 108 HA -0.11 0.04 0.24 -0.75 4.49 3.91 3hq8A1 SER 108 HB2 -0.15 -0.00 -0.04 -0.04 3.95 3.72 3hq8A1 SER 108 HB3 -0.14 0.10 -0.11 -0.04 3.93 3.74 3hq8A1 VAL 109 H -0.32 0.09 -0.50 -0.55 8.24 6.96 3hq8A1 VAL 109 HA -0.23 0.03 0.31 -0.75 4.13 3.48 3hq8A1 VAL 109 HB -0.37 0.02 -0.08 -0.04 2.12 1.65 3hq8A1 VAL 109 HG13 -1.27 -0.00 -0.09 -0.04 0.97 -0.43 3hq8A1 VAL 109 HG23 -0.29 -0.00 -0.04 -0.04 0.95 0.58 3hq8A1 PHE 110 H -0.47 0.37 -0.32 -0.55 8.34 7.36 3hq8A1 PHE 110 HA -0.04 0.09 0.60 -0.75 4.62 4.51 3hq8A1 PHE 110 HB2 -0.03 0.09 -0.05 -0.04 3.15 3.12 3hq8A1 PHE 110 HB3 -0.02 -0.11 0.09 -0.04 3.06 2.97 3hq8A1 PHE 110 HD2 -0.03 0.05 -0.04 -0.04 7.28 7.22 3hq8A1 PHE 110 HE2 -0.03 -0.05 -0.01 -0.04 7.38 7.25 3hq8A1 PHE 110 HZ -0.03 0.02 -0.01 -0.04 7.32 7.25 3hq8A1 ASN 111 H -0.03 0.54 -0.16 -0.55 8.53 8.33 3hq8A1 ASN 111 HA -0.01 0.07 0.89 -0.75 4.76 4.96 3hq8A1 ASN 111 HB2 -0.10 0.01 -0.08 -0.04 2.88 2.66 3hq8A1 ASN 111 HB3 -0.10 0.13 0.17 -0.04 2.79 2.95 3hq8A1 ASN 111 HD21 -0.08 -0.05 -0.10 -0.04 7.03 6.76 3hq8A1 ASN 111 HD22 -0.11 0.11 0.08 -0.04 7.74 7.78 3hq8A1 THR 112 H -0.07 0.19 0.20 -0.55 8.28 8.05 3hq8A1 THR 112 HA -0.07 0.25 1.04 -0.75 4.39 4.86 3hq8A1 THR 112 HB -0.05 -0.06 0.13 -0.04 4.32 4.30 3hq8A1 THR 112 HG23 -0.02 0.01 -0.08 -0.04 1.22 1.09 3hq8A1 ALA 113 H -0.17 0.53 0.17 -0.55 8.40 8.39 3hq8A1 ALA 113 HA -0.20 0.06 0.55 -0.75 4.34 3.99 3hq8A1 ALA 113 HB3 -0.62 -0.00 -0.19 -0.04 1.41 0.56 3hq8A1 GLN 114 H -0.15 0.21 0.12 -0.55 8.47 8.10 3hq8A1 GLN 114 HA -0.23 0.13 0.15 -0.75 4.36 3.66 3hq8A1 GLN 114 HB2 -0.54 -0.04 0.10 -0.04 2.15 1.63 3hq8A1 GLN 114 HB3 -0.68 -0.03 -0.03 -0.04 2.02 1.23 3hq8A1 GLN 114 HG2 -0.21 0.04 -0.02 -0.04 2.40 2.17 3hq8A1 GLN 114 HG3 -0.19 0.13 -0.05 -0.04 2.39 2.24 3hq8A1 GLN 114 HE21 -0.11 -0.19 0.09 -0.04 6.97 6.71 3hq8A1 GLN 114 HE22 -0.22 0.10 0.10 -0.04 7.69 7.63 3hq8A1 PHE 115 H 0.12 0.05 -0.27 -0.55 8.34 7.69 3hq8A1 PHE 115 HA 0.07 0.27 1.01 -0.75 4.62 5.22 3hq8A1 PHE 115 HB2 0.08 -0.01 -0.12 -0.04 3.15 3.06 3hq8A1 PHE 115 HB3 0.09 -0.06 0.12 -0.04 3.06 3.17 3hq8A1 PHE 115 HD2 0.02 0.03 -0.06 -0.04 7.28 7.23 3hq8A1 PHE 115 HE2 0.01 0.03 -0.05 -0.04 7.38 7.32 3hq8A1 PHE 115 HZ 0.01 -0.01 -0.04 -0.04 7.32 7.23 3hq8A1 TRP 116 H 0.50 0.15 0.19 -0.55 7.97 8.26 3hq8A1 TRP 116 HA 0.20 0.14 0.65 -0.75 4.62 4.86 3hq8A1 TRP 116 HB2 0.16 -0.01 0.23 -0.04 3.23 3.56 3hq8A1 TRP 116 HB3 0.19 -0.05 0.04 -0.04 3.23 3.37 3hq8A1 TRP 116 HD1 0.14 -0.01 0.09 -0.04 7.22 7.40 3hq8A1 TRP 116 HE1 0.10 0.33 0.04 -0.04 10.20 10.63 3hq8A1 TRP 116 HE3 0.34 -0.03 0.17 -0.04 7.59 8.03 3hq8A1 TRP 116 HZ2 0.08 0.12 -0.12 -0.04 7.44 7.47 3hq8A1 TRP 116 HZ3 0.34 -0.02 0.07 -0.04 7.13 7.47 3hq8A1 TRP 116 HH2 0.17 -0.07 -0.17 -0.04 7.19 7.08 3hq8A1 ASP 117 H 0.22 0.20 0.05 -0.55 8.40 8.33 3hq8A1 ASP 117 HA -0.26 0.31 0.80 -0.75 4.63 4.73 3hq8A1 ASP 117 HB2 -0.81 -0.02 0.09 -0.04 2.71 1.92 3hq8A1 ASP 117 HB3 -0.22 0.08 -0.25 -0.04 2.70 2.27 3hq8A1 GLY 118 H -1.53 0.38 0.29 -0.55 8.43 7.02 3hq8A1 GLY 118 HA2 -0.42 0.01 0.43 -0.51 4.01 3.51 3hq8A1 GLY 118 HA3 -0.46 0.14 0.40 -0.51 4.01 3.58 3hq8A1 ARG 119 H -0.22 0.12 0.17 -0.55 8.46 7.98 3hq8A1 ARG 119 HA -0.09 0.26 0.66 -0.75 4.34 4.41 3hq8A1 ARG 119 HB2 -0.09 -0.10 0.17 -0.04 1.90 1.83 3hq8A1 ARG 119 HB3 -0.04 0.03 0.17 -0.04 1.80 1.91 3hq8A1 ARG 119 HG2 0.10 0.13 0.07 -0.04 1.67 1.93 3hq8A1 ARG 119 HG3 0.09 -0.07 0.11 -0.04 1.67 1.77 3hq8A1 ARG 119 HD2 0.01 0.03 0.04 -0.04 3.22 3.26 3hq8A1 ARG 119 HD3 -0.03 -0.03 0.06 -0.04 3.22 3.18 3hq8A1 ALA 120 H -0.11 0.91 0.37 -0.55 8.40 9.02 3hq8A1 ALA 120 HA -0.22 0.07 0.29 -0.75 4.34 3.72 3hq8A1 ALA 120 HB3 -0.09 0.02 -0.04 -0.04 1.41 1.26 3hq8A1 LYS 121 H -0.08 0.11 -0.14 -0.55 8.42 7.76 3hq8A1 LYS 121 HA -0.06 0.12 0.37 -0.75 4.32 4.00 3hq8A1 LYS 121 HB2 -0.04 0.04 0.05 -0.04 1.87 1.88 3hq8A1 LYS 121 HB3 -0.04 0.01 0.07 -0.04 1.79 1.79 3hq8A1 LYS 121 HG2 -0.05 -0.14 -0.02 -0.04 1.46 1.21 3hq8A1 LYS 121 HG3 -0.04 0.04 -0.14 -0.04 1.46 1.28 3hq8A1 LYS 121 HD2 -0.02 0.01 0.00 -0.04 1.69 1.64 3hq8A1 LYS 121 HD3 -0.03 0.01 0.04 -0.04 1.68 1.67 3hq8A1 LYS 121 HE2 -0.02 0.03 0.02 -0.04 2.99 2.97 3hq8A1 LYS 121 HE3 -0.03 -0.04 0.02 -0.04 2.99 2.90 3hq8A1 ASP 122 H -0.11 -0.00 -0.36 -0.55 8.40 7.38 3hq8A1 ASP 122 HA -0.07 0.09 0.58 -0.75 4.63 4.47 3hq8A1 ASP 122 HB2 -0.17 0.04 0.11 -0.04 2.71 2.64 3hq8A1 ASP 122 HB3 -0.14 0.04 -0.02 -0.04 2.70 2.54 3hq8A1 LEU 123 H -0.22 0.45 -0.17 -0.55 8.37 7.89 3hq8A1 LEU 123 HA -0.12 0.04 0.20 -0.75 4.35 3.71 3hq8A1 LEU 123 HB2 -0.49 -0.01 -0.07 -0.04 1.64 1.03 3hq8A1 LEU 123 HB3 -0.88 0.03 -0.19 -0.04 1.64 0.56 3hq8A1 LEU 123 HG -0.38 -0.04 -0.20 -0.04 1.64 0.98 3hq8A1 LEU 123 HD13 -0.80 0.00 -0.44 -0.04 0.93 -0.34 3hq8A1 LEU 123 HD23 -0.12 0.01 -0.20 -0.04 0.89 0.54 3hq8A1 ALA 124 H -0.14 0.51 -0.06 -0.55 8.40 8.16 3hq8A1 ALA 124 HA -0.05 -0.06 0.34 -0.75 4.34 3.82 3hq8A1 ALA 124 HB3 -0.05 0.01 -0.00 -0.04 1.41 1.33 3hq8A1 GLU 125 H -0.02 0.04 -0.27 -0.55 8.60 7.80 3hq8A1 GLU 125 HA 0.00 0.11 0.79 -0.75 4.29 4.43 3hq8A1 GLU 125 HB2 -0.01 -0.08 0.13 -0.04 2.09 2.10 3hq8A1 GLU 125 HB3 0.00 0.00 0.23 -0.04 1.99 2.19 3hq8A1 GLU 125 HG2 -0.00 -0.04 0.05 -0.04 2.34 2.31 3hq8A1 GLU 125 HG3 -0.00 0.07 0.05 -0.04 2.34 2.41 3hq8A1 GLN 126 H 0.02 -0.04 0.13 -0.55 8.47 8.04 3hq8A1 GLN 126 HA 0.04 -0.05 0.31 -0.75 4.36 3.90 3hq8A1 GLN 126 HB2 0.07 0.28 0.04 -0.04 2.15 2.50 3hq8A1 GLN 126 HB3 0.03 -0.08 0.37 -0.04 2.02 2.29 3hq8A1 GLN 126 HG2 0.15 -0.07 0.05 -0.04 2.40 2.48 3hq8A1 GLN 126 HG3 0.10 -0.06 0.07 -0.04 2.39 2.46 3hq8A1 GLN 126 HE21 0.05 0.02 -0.01 -0.04 6.97 6.99 3hq8A1 GLN 126 HE22 0.12 -0.06 0.01 -0.04 7.69 7.71 3hq8A1 ALA 127 H -0.00 0.05 0.01 -0.55 8.40 7.91 3hq8A1 ALA 127 HA -0.00 -0.02 0.27 -0.75 4.34 3.84 3hq8A1 ALA 127 HB3 -0.04 0.02 0.25 -0.04 1.41 1.59 3hq8A1 LYS 128 H -0.01 0.21 0.11 -0.55 8.42 8.18 3hq8A1 LYS 128 HA -0.04 0.00 0.38 -0.75 4.32 3.90 3hq8A1 LYS 128 HB2 -0.03 0.01 0.16 -0.04 1.87 1.97 3hq8A1 LYS 128 HB3 -0.02 0.01 0.15 -0.04 1.79 1.88 3hq8A1 LYS 128 HG2 -0.04 0.01 -0.08 -0.04 1.46 1.31 3hq8A1 LYS 128 HG3 -0.06 -0.01 0.03 -0.04 1.46 1.38 3hq8A1 LYS 128 HD2 -0.05 -0.03 0.09 -0.04 1.69 1.67 3hq8A1 LYS 128 HD3 -0.04 -0.00 0.03 -0.04 1.68 1.62 3hq8A1 LYS 128 HE2 -0.10 -0.08 0.02 -0.04 2.99 2.79 3hq8A1 LYS 128 HE3 -0.08 0.21 0.05 -0.04 2.99 3.14 3hq8A1 GLY 129 H -0.05 0.12 0.06 -0.55 8.43 8.02 3hq8A1 GLY 129 HA2 0.00 0.19 0.67 -0.51 4.01 4.36 3hq8A1 GLY 129 HA3 0.01 0.03 0.23 -0.51 4.01 3.76 3hq8A1 PRO 130 HA -0.05 0.12 0.70 -0.51 4.44 4.69 3hq8A1 PRO 130 HB2 -0.14 0.11 -0.00 -0.04 2.28 2.21 3hq8A1 PRO 130 HB3 -0.06 0.01 0.11 -0.04 2.02 2.04 3hq8A1 PRO 130 HG2 0.18 0.02 0.00 -0.04 2.03 2.19 3hq8A1 PRO 130 HG3 0.10 -0.02 0.04 -0.04 2.03 2.11 3hq8A1 PRO 130 HD2 0.06 0.07 0.18 -0.04 3.68 3.95 3hq8A1 PRO 130 HD3 0.03 0.14 0.17 -0.04 3.65 3.96 3hq8A1 VAL 131 H -0.08 0.11 0.13 -0.55 8.24 7.85 3hq8A1 VAL 131 HA 0.01 0.08 0.47 -0.75 4.13 3.93 3hq8A1 VAL 131 HB -0.03 0.08 0.09 -0.04 2.12 2.21 3hq8A1 VAL 131 HG13 -0.09 -0.01 0.09 -0.04 0.97 0.92 3hq8A1 VAL 131 HG23 0.02 -0.00 -0.16 -0.04 0.95 0.77 3hq8A1 GLN 132 H 0.09 0.28 0.21 -0.55 8.47 8.51 3hq8A1 GLN 132 HA 0.28 0.10 0.86 -0.75 4.36 4.85 3hq8A1 GLN 132 HB2 0.13 0.03 0.15 -0.04 2.15 2.41 3hq8A1 GLN 132 HB3 0.12 -0.06 0.03 -0.04 2.02 2.07 3hq8A1 GLN 132 HG2 0.31 -0.06 -0.02 -0.04 2.40 2.59 3hq8A1 GLN 132 HG3 0.25 0.20 -0.37 -0.04 2.39 2.43 3hq8A1 GLN 132 HE21 0.09 -0.05 -0.00 -0.04 6.97 6.96 3hq8A1 GLN 132 HE22 0.12 0.20 -0.00 -0.04 7.69 7.97 3hq8A1 ALA 133 H 0.13 0.13 0.04 -0.55 8.40 8.15 3hq8A1 ALA 133 HA 0.08 0.32 1.00 -0.75 4.34 4.98 3hq8A1 ALA 133 HB3 0.06 0.01 -0.02 -0.04 1.41 1.42 3hq8A1 PRO 134 HA 0.01 -0.15 0.69 -0.51 4.44 4.48 3hq8A1 PRO 134 HB2 -0.01 0.04 -0.02 -0.04 2.28 2.26 3hq8A1 PRO 134 HB3 -0.01 0.12 0.07 -0.04 2.02 2.16 3hq8A1 PRO 134 HG2 0.02 0.07 0.02 -0.04 2.03 2.11 3hq8A1 PRO 134 HG3 0.00 0.05 0.05 -0.04 2.03 2.09 3hq8A1 PRO 134 HD2 0.06 0.26 -0.18 -0.04 3.68 3.78 3hq8A1 PRO 134 HD3 0.06 0.02 0.03 -0.04 3.65 3.72 3hq8A1 LYS 135 H -0.01 0.07 0.09 -0.55 8.42 8.03 3hq8A1 LYS 135 HA 0.02 0.06 0.38 -0.75 4.32 4.02 3hq8A1 LYS 135 HB2 0.03 0.86 1.00 -0.04 1.87 3.72 3hq8A1 LYS 135 HB3 0.03 0.00 0.13 -0.04 1.79 1.91 3hq8A1 LYS 135 HG2 0.01 -0.09 -0.07 -0.04 1.46 1.27 3hq8A1 LYS 135 HG3 0.02 0.04 0.01 -0.04 1.46 1.49 3hq8A1 LYS 135 HD2 0.02 0.03 -0.01 -0.04 1.69 1.70 3hq8A1 LYS 135 HD3 0.03 -0.02 0.01 -0.04 1.68 1.66 3hq8A1 LYS 135 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 3hq8A1 LYS 135 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.92 3hq8A1 GLU 136 H 0.04 0.33 -0.35 -0.55 8.60 8.07 3hq8A1 GLU 136 HA 0.03 0.01 0.48 -0.75 4.29 4.06 3hq8A1 GLU 136 HB2 0.01 0.04 -0.03 -0.04 2.09 2.07 3hq8A1 GLU 136 HB3 0.02 0.03 0.05 -0.04 1.99 2.04 3hq8A1 GLU 136 HG2 0.04 0.06 0.07 -0.04 2.34 2.47 3hq8A1 GLU 136 HG3 0.04 0.06 -0.00 -0.04 2.34 2.40 3hq8A1 MET 137 H 0.03 0.68 0.08 -0.55 8.47 8.71 3hq8A1 MET 137 HA 0.05 0.18 0.87 -0.75 4.52 4.86 3hq8A1 MET 137 HB2 0.03 0.06 0.04 -0.04 2.15 2.24 3hq8A1 MET 137 HB3 0.04 0.01 0.02 -0.04 2.03 2.05 3hq8A1 MET 137 HG2 0.02 0.02 -0.20 -0.04 2.63 2.43 3hq8A1 MET 137 HG3 0.02 -0.06 -0.25 -0.04 2.56 2.23 3hq8A1 MET 137 HE3 0.01 0.01 -0.33 -0.04 2.10 1.74 3hq8A1 ASN 138 H -0.01 -0.03 -0.03 -0.55 8.53 7.91 3hq8A1 ASN 138 HA -0.08 -0.16 0.33 -0.75 4.76 4.10 3hq8A1 ASN 138 HB2 -0.27 0.08 -0.31 -0.04 2.88 2.34 3hq8A1 ASN 138 HB3 -0.45 0.09 0.25 -0.04 2.79 2.63 3hq8A1 ASN 138 HD21 -0.19 0.01 0.08 -0.04 7.03 6.88 3hq8A1 ASN 138 HD22 -0.32 0.02 0.24 -0.04 7.74 7.63 3hq8A1 ASN 139 H -0.02 0.12 -0.04 -0.55 8.53 8.04 3hq8A1 ASN 139 HA -0.03 0.18 0.96 -0.75 4.76 5.11 3hq8A1 ASN 139 HB2 0.02 0.03 -0.19 -0.04 2.88 2.69 3hq8A1 ASN 139 HB3 0.02 -0.00 -0.15 -0.04 2.79 2.61 3hq8A1 ASN 139 HD21 0.02 0.07 -0.09 -0.04 7.03 6.99 3hq8A1 ASN 139 HD22 -0.01 -0.15 0.16 -0.04 7.74 7.70 3hq8A1 THR 140 H -0.04 0.16 0.11 -0.55 8.28 7.96 3hq8A1 THR 140 HA -0.08 0.19 0.74 -0.75 4.39 4.49 3hq8A1 THR 140 HB -0.08 0.00 0.13 -0.04 4.32 4.33 3hq8A1 THR 140 HG23 -0.05 0.04 0.04 -0.04 1.22 1.21 3hq8A1 PRO 141 HA -0.38 0.14 0.42 -0.51 4.44 4.11 3hq8A1 PRO 141 HB2 -0.37 -0.01 0.08 -0.04 2.28 1.94 3hq8A1 PRO 141 HB3 -1.20 0.06 0.11 -0.04 2.02 0.94 3hq8A1 PRO 141 HG2 -0.35 0.07 0.11 -0.04 2.03 1.82 3hq8A1 PRO 141 HG3 -0.65 0.11 0.13 -0.04 2.03 1.58 3hq8A1 PRO 141 HD2 -0.17 0.07 0.24 -0.04 3.68 3.79 3hq8A1 PRO 141 HD3 -0.17 0.21 0.27 -0.04 3.65 3.92 3hq8A1 ASP 142 H -0.13 0.13 -0.20 -0.55 8.40 7.65 3hq8A1 ASP 142 HA -0.07 0.08 0.43 -0.75 4.63 4.32 3hq8A1 ASP 142 HB2 -0.07 0.03 0.08 -0.04 2.71 2.71 3hq8A1 ASP 142 HB3 -0.06 -0.01 0.05 -0.04 2.70 2.64 3hq8A1 GLN 143 H -0.05 0.13 -0.21 -0.55 8.47 7.80 3hq8A1 GLN 143 HA -0.00 0.07 0.47 -0.75 4.36 4.15 3hq8A1 GLN 143 HB2 -0.01 0.10 0.08 -0.04 2.15 2.28 3hq8A1 GLN 143 HB3 0.01 0.12 -0.03 -0.04 2.02 2.08 3hq8A1 GLN 143 HG2 -0.01 0.07 0.05 -0.04 2.40 2.47 3hq8A1 GLN 143 HG3 -0.02 -0.11 0.05 -0.04 2.39 2.27 3hq8A1 GLN 143 HE21 -0.03 0.05 0.06 -0.04 6.97 7.02 3hq8A1 GLN 143 HE22 -0.02 0.02 0.04 -0.04 7.69 7.69 3hq8A1 VAL 144 H -0.01 0.35 -0.26 -0.55 8.24 7.77 3hq8A1 VAL 144 HA 0.05 0.16 0.48 -0.75 4.13 4.06 3hq8A1 VAL 144 HB 0.10 0.11 0.15 -0.04 2.12 2.43 3hq8A1 VAL 144 HG13 0.14 -0.01 -0.08 -0.04 0.97 0.99 3hq8A1 VAL 144 HG23 0.08 0.07 -0.10 -0.04 0.95 0.95 3hq8A1 VAL 145 H 0.00 0.39 -0.13 -0.55 8.24 7.95 3hq8A1 VAL 145 HA -0.03 0.00 0.34 -0.75 4.13 3.69 3hq8A1 VAL 145 HB -0.03 0.08 0.15 -0.04 2.12 2.29 3hq8A1 VAL 145 HG13 -0.07 0.01 0.01 -0.04 0.97 0.87 3hq8A1 VAL 145 HG23 0.02 0.02 0.03 -0.04 0.95 0.99 3hq8A1 LYS 146 H -0.00 0.38 -0.26 -0.55 8.42 7.98 3hq8A1 LYS 146 HA -0.00 -0.00 0.39 -0.75 4.32 3.95 3hq8A1 LYS 146 HB2 0.01 0.01 0.22 -0.04 1.87 2.06 3hq8A1 LYS 146 HB3 0.02 0.05 -0.02 -0.04 1.79 1.79 3hq8A1 LYS 146 HG2 0.00 0.00 0.03 -0.04 1.46 1.45 3hq8A1 LYS 146 HG3 -0.01 -0.03 0.02 -0.04 1.46 1.40 3hq8A1 LYS 146 HD2 -0.01 -0.06 -0.04 -0.04 1.69 1.54 3hq8A1 LYS 146 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.57 3hq8A1 LYS 146 HE2 0.00 0.00 -0.02 -0.04 2.99 2.94 3hq8A1 LYS 146 HE3 -0.00 -0.05 -0.02 -0.04 2.99 2.88 3hq8A1 THR 147 H 0.03 0.44 -0.24 -0.55 8.28 7.96 3hq8A1 THR 147 HA 0.06 0.04 0.37 -0.75 4.39 4.11 3hq8A1 THR 147 HB 0.05 0.08 0.14 -0.04 4.32 4.55 3hq8A1 THR 147 HG23 0.06 0.00 -0.12 -0.04 1.22 1.13 3hq8A1 LEU 148 H 0.02 0.45 -0.14 -0.55 8.37 8.15 3hq8A1 LEU 148 HA 0.12 0.01 0.36 -0.75 4.35 4.08 3hq8A1 LEU 148 HB2 -0.06 0.09 0.12 -0.04 1.64 1.75 3hq8A1 LEU 148 HB3 -0.10 -0.05 -0.06 -0.04 1.64 1.39 3hq8A1 LEU 148 HG -0.03 0.05 -0.00 -0.04 1.64 1.61 3hq8A1 LEU 148 HD13 -0.01 -0.02 -0.14 -0.04 0.93 0.72 3hq8A1 LEU 148 HD23 -0.16 -0.01 -0.04 -0.04 0.89 0.64 3hq8A1 ASN 149 H -0.02 0.55 -0.11 -0.55 8.53 8.40 3hq8A1 ASN 149 HA 0.01 -0.06 0.34 -0.75 4.76 4.29 3hq8A1 ASN 149 HB2 -0.01 0.17 0.13 -0.04 2.88 3.13 3hq8A1 ASN 149 HB3 -0.00 -0.06 0.02 -0.04 2.79 2.70 3hq8A1 ASN 149 HD21 -0.07 -0.07 0.04 -0.04 7.03 6.90 3hq8A1 ASN 149 HD22 -0.02 -0.00 0.07 -0.04 7.74 7.74 3hq8A1 SER 150 H 0.05 0.37 -0.64 -0.55 8.46 7.69 3hq8A1 SER 150 HA 0.04 -0.04 0.45 -0.75 4.49 4.18 3hq8A1 SER 150 HB2 0.04 0.38 0.01 -0.04 3.95 4.35 3hq8A1 SER 150 HB3 0.05 0.10 0.23 -0.04 3.93 4.27 3hq8A1 ILE 151 H 0.12 0.62 -0.21 -0.55 8.25 8.22 3hq8A1 ILE 151 HA 0.05 0.16 0.96 -0.75 4.18 4.59 3hq8A1 ILE 151 HB 0.24 0.03 0.13 -0.04 1.89 2.25 3hq8A1 ILE 151 HG12 0.04 0.03 -0.08 -0.04 1.49 1.43 3hq8A1 ILE 151 HG13 0.08 -0.01 -0.30 -0.04 1.21 0.93 3hq8A1 ILE 151 HG23 -0.09 -0.02 -0.17 -0.04 0.93 0.61 3hq8A1 ILE 151 HD13 0.13 0.01 -0.13 -0.04 0.88 0.85 3hq8A1 PRO 152 HA 0.05 0.08 0.39 -0.51 4.44 4.45 3hq8A1 PRO 152 HB2 0.01 -0.08 0.14 -0.04 2.28 2.32 3hq8A1 PRO 152 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 3hq8A1 PRO 152 HG2 0.01 0.02 0.12 -0.04 2.03 2.14 3hq8A1 PRO 152 HG3 0.02 0.05 0.10 -0.04 2.03 2.16 3hq8A1 PRO 152 HD2 0.02 0.15 0.35 -0.04 3.68 4.16 3hq8A1 PRO 152 HD3 0.04 0.35 -0.04 -0.04 3.65 3.96 3hq8A1 ASP 153 H -0.01 0.19 -0.06 -0.55 8.40 7.97 3hq8A1 ASP 153 HA 0.01 0.01 0.34 -0.75 4.63 4.24 3hq8A1 ASP 153 HB2 -0.10 0.02 0.05 -0.04 2.71 2.64 3hq8A1 ASP 153 HB3 -0.12 0.07 -0.07 -0.04 2.70 2.54 3hq8A1 TYR 154 H 0.10 0.37 -0.47 -0.55 8.29 7.74 3hq8A1 TYR 154 HA 0.10 0.04 0.50 -0.75 4.56 4.44 3hq8A1 TYR 154 HB2 0.11 0.32 0.14 -0.04 3.06 3.59 3hq8A1 TYR 154 HB3 0.26 -0.06 -0.07 -0.04 2.98 3.07 3hq8A1 TYR 154 HD2 0.06 0.02 0.01 -0.04 7.15 7.20 3hq8A1 TYR 154 HE2 0.02 0.01 -0.06 -0.04 6.85 6.77 3hq8A1 VAL 155 H 0.19 0.53 -0.00 -0.55 8.24 8.41 3hq8A1 VAL 155 HA 0.21 0.02 0.57 -0.75 4.13 4.18 3hq8A1 VAL 155 HB 0.09 0.04 0.21 -0.04 2.12 2.42 3hq8A1 VAL 155 HG13 0.06 -0.02 -0.05 -0.04 0.97 0.91 3hq8A1 VAL 155 HG23 0.07 0.06 -0.03 -0.04 0.95 1.02 3hq8A1 ALA 156 H 0.10 0.45 0.03 -0.55 8.40 8.43 3hq8A1 ALA 156 HA 0.08 0.01 0.35 -0.75 4.34 4.02 3hq8A1 ALA 156 HB3 0.05 0.03 0.04 -0.04 1.41 1.49 3hq8A1 LEU 157 H 0.17 0.16 -1.00 -0.55 8.37 7.15 3hq8A1 LEU 157 HA 0.05 0.02 0.43 -0.75 4.35 4.10 3hq8A1 LEU 157 HB2 0.20 0.11 0.15 -0.04 1.64 2.05 3hq8A1 LEU 157 HB3 0.03 -0.06 -0.04 -0.04 1.64 1.53 3hq8A1 LEU 157 HG 0.05 0.12 0.02 -0.04 1.64 1.79 3hq8A1 LEU 157 HD13 0.09 -0.02 -0.08 -0.04 0.93 0.88 3hq8A1 LEU 157 HD23 0.00 -0.03 -0.02 -0.04 0.89 0.81 3hq8A1 PHE 158 H 0.35 0.45 -0.05 -0.55 8.34 8.54 3hq8A1 PHE 158 HA 0.21 0.01 0.42 -0.75 4.62 4.51 3hq8A1 PHE 158 HB2 0.08 0.12 0.21 -0.04 3.15 3.52 3hq8A1 PHE 158 HB3 0.10 -0.08 -0.19 -0.04 3.06 2.84 3hq8A1 PHE 158 HD2 0.04 0.27 -0.04 -0.04 7.28 7.51 3hq8A1 PHE 158 HE2 -0.18 -0.06 -0.17 -0.04 7.38 6.93 3hq8A1 PHE 158 HZ -0.11 -0.04 -0.06 -0.04 7.32 7.06 3hq8A1 LYS 159 H 0.22 0.52 -0.10 -0.55 8.42 8.51 3hq8A1 LYS 159 HA 0.15 0.14 0.38 -0.75 4.32 4.23 3hq8A1 LYS 159 HB2 0.10 0.03 0.04 -0.04 1.87 2.00 3hq8A1 LYS 159 HB3 0.07 -0.00 -0.08 -0.04 1.79 1.74 3hq8A1 LYS 159 HG2 0.07 0.05 0.00 -0.04 1.46 1.54 3hq8A1 LYS 159 HG3 0.10 -0.03 -0.00 -0.04 1.46 1.49 3hq8A1 LYS 159 HD2 0.08 -0.02 -0.14 -0.04 1.69 1.56 3hq8A1 LYS 159 HD3 0.05 -0.03 -0.04 -0.04 1.68 1.62 3hq8A1 LYS 159 HE2 0.04 0.04 -0.01 -0.04 2.99 3.02 3hq8A1 LYS 159 HE3 0.05 -0.01 -0.02 -0.04 2.99 2.97 3hq8A1 LYS 160 H 0.07 0.38 -0.30 -0.55 8.42 8.02 3hq8A1 LYS 160 HA 0.01 0.02 0.41 -0.75 4.32 4.00 3hq8A1 LYS 160 HB2 0.01 0.11 0.15 -0.04 1.87 2.09 3hq8A1 LYS 160 HB3 -0.02 -0.10 0.00 -0.04 1.79 1.63 3hq8A1 LYS 160 HG2 0.01 -0.05 0.02 -0.04 1.46 1.40 3hq8A1 LYS 160 HG3 0.03 0.18 0.08 -0.04 1.46 1.71 3hq8A1 LYS 160 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.61 3hq8A1 LYS 160 HD3 0.01 0.01 -0.00 -0.04 1.68 1.65 3hq8A1 LYS 160 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.92 3hq8A1 LYS 160 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.93 3hq8A1 ALA 161 H -0.00 0.49 -0.20 -0.55 8.40 8.14 3hq8A1 ALA 161 HA -0.22 -0.04 0.43 -0.75 4.34 3.75 3hq8A1 ALA 161 HB3 -0.30 -0.03 0.01 -0.04 1.41 1.05 3hq8A1 PHE 162 H 0.15 0.72 -0.21 -0.55 8.34 8.45 3hq8A1 PHE 162 HA 0.03 0.11 0.79 -0.75 4.62 4.80 3hq8A1 PHE 162 HB2 0.13 0.04 0.16 -0.04 3.15 3.43 3hq8A1 PHE 162 HB3 0.07 -0.10 0.08 -0.04 3.06 3.06 3hq8A1 PHE 162 HD2 0.06 0.02 -0.00 -0.04 7.28 7.32 3hq8A1 PHE 162 HE2 -0.08 -0.01 -0.04 -0.04 7.38 7.22 3hq8A1 PHE 162 HZ -0.02 -0.04 -0.02 -0.04 7.32 7.20 3hq8A1 PRO 163 HA 0.06 0.32 0.15 -0.51 4.44 4.47 3hq8A1 PRO 163 HB2 0.02 -0.05 -0.04 -0.04 2.28 2.17 3hq8A1 PRO 163 HB3 0.01 0.07 0.05 -0.04 2.02 2.11 3hq8A1 PRO 163 HG2 0.00 -0.04 0.05 -0.04 2.03 2.01 3hq8A1 PRO 163 HG3 -0.03 0.14 0.01 -0.04 2.03 2.11 3hq8A1 PRO 163 HD2 0.07 -0.06 0.09 -0.04 3.68 3.73 3hq8A1 PRO 163 HD3 -0.02 0.31 0.12 -0.04 3.65 4.02 3hq8A1 GLY 164 H 0.07 0.11 -0.04 -0.55 8.43 8.03 3hq8A1 GLY 164 HA2 0.04 0.09 0.25 -0.51 4.01 3.88 3hq8A1 GLY 164 HA3 0.04 -0.03 0.31 -0.51 4.01 3.82 3hq8A1 GLU 165 H 0.08 0.37 -0.50 -0.55 8.60 8.00 3hq8A1 GLU 165 HA 0.04 0.11 0.57 -0.75 4.29 4.26 3hq8A1 GLU 165 HB2 0.07 0.05 -0.31 -0.04 2.09 1.86 3hq8A1 GLU 165 HB3 0.03 -0.04 -0.17 -0.04 1.99 1.77 3hq8A1 GLU 165 HG2 0.06 -0.02 -0.29 -0.04 2.34 2.05 3hq8A1 GLU 165 HG3 0.12 0.03 -0.26 -0.04 2.34 2.19 3hq8A1 LYS 166 H 0.02 0.14 0.16 -0.55 8.42 8.19 3hq8A1 LYS 166 HA 0.02 0.10 0.52 -0.75 4.32 4.21 3hq8A1 LYS 166 HB2 0.01 -0.01 -0.03 -0.04 1.87 1.80 3hq8A1 LYS 166 HB3 0.01 0.01 0.11 -0.04 1.79 1.88 3hq8A1 LYS 166 HG2 0.01 -0.00 0.05 -0.04 1.46 1.48 3hq8A1 LYS 166 HG3 0.01 0.05 0.10 -0.04 1.46 1.59 3hq8A1 LYS 166 HD2 0.01 -0.08 0.10 -0.04 1.69 1.68 3hq8A1 LYS 166 HD3 0.01 -0.00 0.04 -0.04 1.68 1.68 3hq8A1 LYS 166 HE2 0.01 -0.01 0.04 -0.04 2.99 2.99 3hq8A1 LYS 166 HE3 0.01 0.08 0.09 -0.04 2.99 3.13 3hq8A1 ASP 167 H 0.01 0.04 -0.24 -0.55 8.40 7.66 3hq8A1 ASP 167 HA -0.01 0.26 0.41 -0.75 4.63 4.54 3hq8A1 ASP 167 HB2 -0.02 -0.01 -0.17 -0.04 2.71 2.46 3hq8A1 ASP 167 HB3 -0.03 -0.05 0.01 -0.04 2.70 2.59 3hq8A1 PRO 168 HA -0.01 0.12 0.66 -0.51 4.44 4.70 3hq8A1 PRO 168 HB2 0.31 -0.02 -0.16 -0.04 2.28 2.37 3hq8A1 PRO 168 HB3 0.19 0.28 -0.00 -0.04 2.02 2.44 3hq8A1 PRO 168 HG2 0.12 -0.04 -0.10 -0.04 2.03 1.97 3hq8A1 PRO 168 HG3 0.13 0.13 -0.10 -0.04 2.03 2.14 3hq8A1 PRO 168 HD2 -0.01 0.03 0.11 -0.04 3.68 3.77 3hq8A1 PRO 168 HD3 0.03 0.32 -0.16 -0.04 3.65 3.81 3hq8A1 VAL 169 H -0.17 0.15 -0.14 -0.55 8.24 7.53 3hq8A1 VAL 169 HA -1.25 0.12 0.42 -0.75 4.13 2.67 3hq8A1 VAL 169 HB -0.23 0.00 0.14 -0.04 2.12 1.99 3hq8A1 VAL 169 HG13 -0.36 -0.00 -0.04 -0.04 0.97 0.53 3hq8A1 VAL 169 HG23 -0.49 0.02 -0.06 -0.04 0.95 0.38 3hq8A1 THR 170 H -0.34 0.51 0.27 -0.55 8.28 8.17 3hq8A1 THR 170 HA -0.10 0.23 0.94 -0.75 4.39 4.71 3hq8A1 THR 170 HB -0.03 -0.07 0.07 -0.04 4.32 4.24 3hq8A1 THR 170 HG23 -0.08 0.03 -0.34 -0.04 1.22 0.79 3hq8A1 PHE 171 H 0.12 0.22 0.14 -0.55 8.34 8.27 3hq8A1 PHE 171 HA -0.04 0.10 0.35 -0.75 4.62 4.27 3hq8A1 PHE 171 HB2 -0.04 0.03 0.13 -0.04 3.15 3.23 3hq8A1 PHE 171 HB3 -0.04 0.00 0.06 -0.04 3.06 3.04 3hq8A1 PHE 171 HD2 -0.02 -0.00 -0.03 -0.04 7.28 7.19 3hq8A1 PHE 171 HE2 -0.00 0.04 -0.02 -0.04 7.38 7.35 3hq8A1 PHE 171 HZ 0.00 0.06 0.13 -0.04 7.32 7.47 3hq8A1 ASP 172 H 0.01 0.03 -0.36 -0.55 8.40 7.54 3hq8A1 ASP 172 HA -0.11 0.19 0.75 -0.75 4.63 4.71 3hq8A1 ASP 172 HB2 0.01 -0.02 0.07 -0.04 2.71 2.73 3hq8A1 ASP 172 HB3 -0.06 0.02 0.04 -0.04 2.70 2.66 3hq8A1 ASN 173 H -0.17 0.11 0.00 -0.55 8.53 7.92 3hq8A1 ASN 173 HA -0.47 0.08 0.52 -0.75 4.76 4.12 3hq8A1 ASN 173 HB2 -0.25 0.07 0.28 -0.04 2.88 2.93 3hq8A1 ASN 173 HB3 -1.18 0.02 0.05 -0.04 2.79 1.64 3hq8A1 ASN 173 HD21 -0.16 -0.03 0.08 -0.04 7.03 6.87 3hq8A1 ASN 173 HD22 -0.22 0.47 0.25 -0.04 7.74 8.20 3hq8A1 MET 174 H -0.01 0.63 -0.01 -0.55 8.47 8.53 3hq8A1 MET 174 HA 0.18 0.05 0.46 -0.75 4.52 4.46 3hq8A1 MET 174 HB2 0.13 -0.00 -0.05 -0.04 2.15 2.18 3hq8A1 MET 174 HB3 -0.11 0.02 0.01 -0.04 2.03 1.91 3hq8A1 MET 174 HG2 0.01 -0.02 -0.05 -0.04 2.63 2.53 3hq8A1 MET 174 HG3 0.11 0.01 -0.05 -0.04 2.56 2.58 3hq8A1 MET 174 HE3 -0.40 0.03 -0.18 -0.04 2.10 1.51 3hq8A1 ALA 175 H -0.23 0.31 -0.38 -0.55 8.40 7.56 3hq8A1 ALA 175 HA -0.15 0.02 0.51 -0.75 4.34 3.98 3hq8A1 ALA 175 HB3 -0.27 0.04 0.19 -0.04 1.41 1.33 3hq8A1 LYS 176 H -0.07 0.68 0.08 -0.55 8.42 8.56 3hq8A1 LYS 176 HA 0.03 0.01 0.42 -0.75 4.32 4.02 3hq8A1 LYS 176 HB2 0.11 0.04 0.21 -0.04 1.87 2.18 3hq8A1 LYS 176 HB3 0.22 -0.01 0.02 -0.04 1.79 1.98 3hq8A1 LYS 176 HG2 0.02 -0.02 0.03 -0.04 1.46 1.45 3hq8A1 LYS 176 HG3 -0.04 0.16 0.00 -0.04 1.46 1.53 3hq8A1 LYS 176 HD2 0.11 -0.07 0.01 -0.04 1.69 1.70 3hq8A1 LYS 176 HD3 0.14 0.03 0.04 -0.04 1.68 1.85 3hq8A1 LYS 176 HE2 0.03 0.03 -0.03 -0.04 2.99 2.97 3hq8A1 LYS 176 HE3 -0.00 -0.11 -0.05 -0.04 2.99 2.79 3hq8A1 ALA 177 H 0.14 0.67 -0.22 -0.55 8.40 8.44 3hq8A1 ALA 177 HA 0.10 -0.02 0.29 -0.75 4.34 3.95 3hq8A1 ALA 177 HB3 0.07 0.01 0.08 -0.04 1.41 1.53 3hq8A1 ILE 178 H 0.02 0.54 0.01 -0.55 8.25 8.27 3hq8A1 ILE 178 HA 0.12 0.03 0.57 -0.75 4.18 4.14 3hq8A1 ILE 178 HB -0.01 0.13 0.28 -0.04 1.89 2.26 3hq8A1 ILE 178 HG12 0.14 -0.03 0.03 -0.04 1.49 1.58 3hq8A1 ILE 178 HG13 0.06 -0.01 0.12 -0.04 1.21 1.35 3hq8A1 ILE 178 HG23 0.06 -0.02 -0.05 -0.04 0.93 0.88 3hq8A1 ILE 178 HD13 -0.01 0.02 -0.07 -0.04 0.88 0.78 3hq8A1 GLU 179 H 0.01 0.73 -0.13 -0.55 8.60 8.66 3hq8A1 GLU 179 HA -0.03 -0.02 0.33 -0.75 4.29 3.81 3hq8A1 GLU 179 HB2 -0.01 0.14 0.12 -0.04 2.09 2.30 3hq8A1 GLU 179 HB3 -0.05 -0.03 -0.02 -0.04 1.99 1.86 3hq8A1 GLU 179 HG2 -0.06 0.00 0.01 -0.04 2.34 2.26 3hq8A1 GLU 179 HG3 -0.03 -0.05 0.04 -0.04 2.34 2.26 3hq8A1 VAL 180 H 0.03 0.69 -0.01 -0.55 8.24 8.40 3hq8A1 VAL 180 HA -0.03 0.03 0.62 -0.75 4.13 3.99 3hq8A1 VAL 180 HB 0.03 0.19 0.11 -0.04 2.12 2.41 3hq8A1 VAL 180 HG13 -0.00 -0.05 -0.21 -0.04 0.97 0.66 3hq8A1 VAL 180 HG23 -0.00 -0.02 -0.04 -0.04 0.95 0.84 3hq8A1 PHE 181 H 0.13 0.55 -0.12 -0.55 8.34 8.35 3hq8A1 PHE 181 HA -0.07 -0.01 0.66 -0.75 4.62 4.44 3hq8A1 PHE 181 HB2 -0.05 -0.00 0.09 -0.04 3.15 3.15 3hq8A1 PHE 181 HB3 -0.07 0.28 0.15 -0.04 3.06 3.37 3hq8A1 PHE 181 HD2 -0.20 0.01 -0.01 -0.04 7.28 7.04 3hq8A1 PHE 181 HE2 -0.37 -0.02 -0.05 -0.04 7.38 6.90 3hq8A1 PHE 181 HZ 0.02 -0.03 -0.09 -0.04 7.32 7.18 3hq8A1 GLU 182 H -0.10 0.40 -0.05 -0.55 8.60 8.31 3hq8A1 GLU 182 HA -0.56 0.02 0.44 -0.75 4.29 3.43 3hq8A1 GLU 182 HB2 -0.17 0.12 0.05 -0.04 2.09 2.05 3hq8A1 GLU 182 HB3 -0.22 0.01 0.08 -0.04 1.99 1.81 3hq8A1 GLU 182 HG2 -0.13 -0.05 0.03 -0.04 2.34 2.14 3hq8A1 GLU 182 HG3 -0.03 0.32 0.12 -0.04 2.34 2.72 3hq8A1 ALA 183 H -0.16 0.42 -0.26 -0.55 8.40 7.84 3hq8A1 ALA 183 HA -0.24 -0.02 0.43 -0.75 4.34 3.76 3hq8A1 ALA 183 HB3 -0.11 0.07 0.10 -0.04 1.41 1.43 3hq8A1 THR 184 H -0.20 0.32 -0.37 -0.55 8.28 7.48 3hq8A1 THR 184 HA -0.11 0.02 0.71 -0.75 4.39 4.26 3hq8A1 THR 184 HB -0.09 -0.08 0.12 -0.04 4.32 4.24 3hq8A1 THR 184 HG23 -0.03 -0.01 0.05 -0.04 1.22 1.18 3hq8A1 LEU 185 H -0.37 0.46 -0.25 -0.55 8.37 7.66 3hq8A1 LEU 185 HA -0.22 0.06 0.63 -0.75 4.35 4.06 3hq8A1 LEU 185 HB2 -0.35 0.13 0.27 -0.04 1.64 1.65 3hq8A1 LEU 185 HB3 -0.23 -0.09 0.14 -0.04 1.64 1.43 3hq8A1 LEU 185 HG -0.92 0.11 -0.00 -0.04 1.64 0.79 3hq8A1 LEU 185 HD13 -0.62 -0.03 -0.04 -0.04 0.93 0.20 3hq8A1 LEU 185 HD23 -0.27 -0.01 -0.07 -0.04 0.89 0.50 3hq8A1 ILE 186 H -0.10 0.58 -0.20 -0.55 8.25 7.97 3hq8A1 ILE 186 HA -0.04 0.06 0.88 -0.75 4.18 4.33 3hq8A1 ILE 186 HB 0.11 -0.11 0.03 -0.04 1.89 1.87 3hq8A1 ILE 186 HG12 -0.03 0.09 -0.03 -0.04 1.49 1.48 3hq8A1 ILE 186 HG13 0.03 -0.00 -0.21 -0.04 1.21 0.99 3hq8A1 ILE 186 HG23 -0.15 0.01 -0.19 -0.04 0.93 0.56 3hq8A1 ILE 186 HD13 0.03 0.03 -0.17 -0.04 0.88 0.73 3hq8A1 THR 187 H 0.06 0.10 -0.03 -0.55 8.28 7.85 3hq8A1 THR 187 HA 0.01 0.49 0.95 -0.75 4.39 5.09 3hq8A1 THR 187 HB 0.01 -0.09 -0.27 -0.04 4.32 3.92 3hq8A1 THR 187 HG23 -0.01 0.03 -0.43 -0.04 1.22 0.78 3hq8A1 PRO 188 HA 0.02 0.05 0.43 -0.51 4.44 4.43 3hq8A1 PRO 188 HB2 0.01 -0.02 -0.04 -0.04 2.28 2.19 3hq8A1 PRO 188 HB3 0.01 0.13 0.04 -0.04 2.02 2.16 3hq8A1 PRO 188 HG2 0.01 0.05 -0.02 -0.04 2.03 2.03 3hq8A1 PRO 188 HG3 0.02 0.18 -0.10 -0.04 2.03 2.09 3hq8A1 PRO 188 HD2 0.01 0.15 0.10 -0.04 3.68 3.90 3hq8A1 PRO 188 HD3 0.01 0.20 -0.46 -0.04 3.65 3.37 3hq8A1 ASP 189 H 0.00 0.16 0.13 -0.55 8.40 8.14 3hq8A1 ASP 189 HA 0.00 -0.02 0.25 -0.75 4.63 4.11 3hq8A1 ASP 189 HB2 0.01 0.07 0.07 -0.04 2.71 2.82 3hq8A1 ASP 189 HB3 0.00 -0.04 0.07 -0.04 2.70 2.69 3hq8A1 SER 190 H 0.02 0.14 -0.28 -0.55 8.46 7.79 3hq8A1 SER 190 HA 0.01 0.35 0.56 -0.75 4.49 4.65 3hq8A1 SER 190 HB2 -0.00 0.09 -0.58 -0.04 3.95 3.42 3hq8A1 SER 190 HB3 0.01 0.07 -0.24 -0.04 3.93 3.73 3hq8A1 PRO 191 HA 0.04 0.01 0.39 -0.51 4.44 4.36 3hq8A1 PRO 191 HB2 0.05 -0.03 -0.02 -0.04 2.28 2.24 3hq8A1 PRO 191 HB3 0.03 0.10 0.12 -0.04 2.02 2.23 3hq8A1 PRO 191 HG2 -0.00 0.07 0.19 -0.04 2.03 2.25 3hq8A1 PRO 191 HG3 0.01 0.01 0.15 -0.04 2.03 2.16 3hq8A1 PRO 191 HD2 0.01 0.35 0.32 -0.04 3.68 4.32 3hq8A1 PRO 191 HD3 0.01 0.12 0.25 -0.04 3.65 3.99 3hq8A1 PHE 192 H 0.14 0.45 -0.46 -0.55 8.34 7.92 3hq8A1 PHE 192 HA 0.03 0.02 0.32 -0.75 4.62 4.23 3hq8A1 PHE 192 HB2 -0.14 -0.02 -0.14 -0.04 3.15 2.82 3hq8A1 PHE 192 HB3 -0.14 0.06 -0.12 -0.04 3.06 2.82 3hq8A1 PHE 192 HD2 -0.04 -0.02 -0.17 -0.04 7.28 7.01 3hq8A1 PHE 192 HE2 -0.22 0.01 -0.12 -0.04 7.38 7.02 3hq8A1 PHE 192 HZ -0.76 0.02 -0.10 -0.04 7.32 6.44 3hq8A1 ASP 193 H 0.06 0.48 -0.10 -0.55 8.40 8.30 3hq8A1 ASP 193 HA -0.15 0.10 0.49 -0.75 4.63 4.30 3hq8A1 ASP 193 HB2 0.01 0.15 0.12 -0.04 2.71 2.95 3hq8A1 ASP 193 HB3 -0.02 -0.04 -0.00 -0.04 2.70 2.59 3hq8A1 GLN 194 H -0.00 0.40 -0.35 -0.55 8.47 7.98 3hq8A1 GLN 194 HA -0.03 0.05 0.54 -0.75 4.36 4.17 3hq8A1 GLN 194 HB2 0.02 0.15 0.02 -0.04 2.15 2.30 3hq8A1 GLN 194 HB3 -0.00 -0.11 0.06 -0.04 2.02 1.94 3hq8A1 GLN 194 HG2 0.00 0.05 -0.21 -0.04 2.40 2.20 3hq8A1 GLN 194 HG3 0.01 0.05 -0.04 -0.04 2.39 2.36 3hq8A1 GLN 194 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.92 3hq8A1 GLN 194 HE22 -0.00 -0.00 0.01 -0.04 7.69 7.65 3hq8A1 TYR 195 H 0.04 0.29 -0.35 -0.55 8.29 7.72 3hq8A1 TYR 195 HA -0.07 0.46 0.60 -0.75 4.56 4.79 3hq8A1 TYR 195 HB2 -0.04 -0.13 0.07 -0.04 3.06 2.93 3hq8A1 TYR 195 HB3 -0.23 0.16 0.11 -0.04 2.98 2.99 3hq8A1 TYR 195 HD2 -0.17 0.04 -0.06 -0.04 7.15 6.92 3hq8A1 TYR 195 HE2 -0.00 0.01 0.02 -0.04 6.85 6.84 3hq8A1 LEU 196 H -0.22 0.32 -0.25 -0.55 8.37 7.67 3hq8A1 LEU 196 HA -0.22 0.05 0.37 -0.75 4.35 3.81 3hq8A1 LEU 196 HB2 -0.18 0.04 -0.00 -0.04 1.64 1.45 3hq8A1 LEU 196 HB3 -0.11 0.03 -0.03 -0.04 1.64 1.50 3hq8A1 LEU 196 HG -0.96 0.15 -0.04 -0.04 1.64 0.75 3hq8A1 LEU 196 HD13 -0.11 -0.03 -0.24 -0.04 0.93 0.51 3hq8A1 LEU 196 HD23 0.01 0.01 -0.24 -0.04 0.89 0.62 3hq8A1 LYS 197 H -0.13 0.00 -0.77 -0.55 8.42 6.97 3hq8A1 LYS 197 HA -0.08 0.13 0.54 -0.75 4.32 4.16 3hq8A1 LYS 197 HB2 -0.06 -0.04 0.16 -0.04 1.87 1.89 3hq8A1 LYS 197 HB3 -0.05 -0.07 -0.02 -0.04 1.79 1.60 3hq8A1 LYS 197 HG2 -0.05 -0.03 -0.02 -0.04 1.46 1.33 3hq8A1 LYS 197 HG3 -0.06 0.09 -0.04 -0.04 1.46 1.41 3hq8A1 LYS 197 HD2 -0.04 -0.00 -0.15 -0.04 1.69 1.46 3hq8A1 LYS 197 HD3 -0.03 -0.06 -0.02 -0.04 1.68 1.52 3hq8A1 LYS 197 HE2 -0.03 0.01 -0.05 -0.04 2.99 2.88 3hq8A1 LYS 197 HE3 -0.03 -0.02 -0.06 -0.04 2.99 2.84 3hq8A1 GLY 198 H -0.10 0.38 -0.07 -0.55 8.43 8.09 3hq8A1 GLY 198 HA2 -0.11 0.14 0.43 -0.51 4.01 3.96 3hq8A1 GLY 198 HA3 -0.07 -0.07 0.36 -0.51 4.01 3.72 3hq8A1 LYS 199 H -0.05 0.11 0.16 -0.55 8.42 8.09 3hq8A1 LYS 199 HA -0.03 -0.08 0.32 -0.75 4.32 3.77 3hq8A1 LYS 199 HB2 0.01 0.07 0.06 -0.04 1.87 1.96 3hq8A1 LYS 199 HB3 0.01 -0.07 -0.01 -0.04 1.79 1.68 3hq8A1 LYS 199 HG2 -0.01 -0.02 0.08 -0.04 1.46 1.46 3hq8A1 LYS 199 HG3 -0.02 0.03 0.14 -0.04 1.46 1.57 3hq8A1 LYS 199 HD2 -0.00 0.02 0.02 -0.04 1.69 1.69 3hq8A1 LYS 199 HD3 0.01 0.02 0.00 -0.04 1.68 1.67 3hq8A1 LYS 199 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.88 3hq8A1 LYS 199 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.94 3hq8A1 LYS 200 H -0.03 0.09 0.23 -0.55 8.42 8.15 3hq8A1 LYS 200 HA -0.02 0.22 0.73 -0.75 4.32 4.51 3hq8A1 LYS 200 HB2 -0.02 -0.03 0.19 -0.04 1.87 1.97 3hq8A1 LYS 200 HB3 0.08 -0.03 0.01 -0.04 1.79 1.80 3hq8A1 LYS 200 HG2 -0.10 0.01 0.14 -0.04 1.46 1.47 3hq8A1 LYS 200 HG3 -0.19 0.16 0.09 -0.04 1.46 1.48 3hq8A1 LYS 200 HD2 0.04 -0.04 0.05 -0.04 1.69 1.69 3hq8A1 LYS 200 HD3 0.03 -0.06 0.08 -0.04 1.68 1.69 3hq8A1 LYS 200 HE2 -0.08 0.09 0.05 -0.04 2.99 3.01 3hq8A1 LYS 200 HE3 -0.03 -0.02 0.04 -0.04 2.99 2.95 3hq8A1 LYS 201 H 0.05 0.04 -0.10 -0.55 8.42 7.86 3hq8A1 LYS 201 HA 0.08 0.37 0.84 -0.75 4.32 4.86 3hq8A1 LYS 201 HB2 0.04 -0.07 0.08 -0.04 1.87 1.87 3hq8A1 LYS 201 HB3 0.04 0.02 0.14 -0.04 1.79 1.94 3hq8A1 LYS 201 HG2 0.03 -0.02 0.06 -0.04 1.46 1.49 3hq8A1 LYS 201 HG3 0.05 0.05 -0.04 -0.04 1.46 1.48 3hq8A1 LYS 201 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.65 3hq8A1 LYS 201 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.62 3hq8A1 LYS 201 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 3hq8A1 LYS 201 HE3 0.02 -0.01 0.01 -0.04 2.99 2.96 3hq8A1 ALA 202 H 0.13 0.23 -0.67 -0.55 8.40 7.55 3hq8A1 ALA 202 HA 0.05 0.04 0.57 -0.75 4.34 4.25 3hq8A1 ALA 202 HB3 0.10 0.01 -0.01 -0.04 1.41 1.47 3hq8A1 LEU 203 H 0.14 0.19 -0.18 -0.55 8.37 7.98 3hq8A1 LEU 203 HA 0.02 0.08 0.65 -0.75 4.35 4.35 3hq8A1 LEU 203 HB2 -0.14 0.09 0.02 -0.04 1.64 1.57 3hq8A1 LEU 203 HB3 -0.07 -0.11 -0.06 -0.04 1.64 1.36 3hq8A1 LEU 203 HG -0.20 0.03 -0.07 -0.04 1.64 1.36 3hq8A1 LEU 203 HD13 -0.85 0.01 -0.06 -0.04 0.93 -0.01 3hq8A1 LEU 203 HD23 0.17 0.00 -0.16 -0.04 0.89 0.87 3hq8A1 ASP 204 H 0.01 0.05 0.07 -0.55 8.40 7.98 3hq8A1 ASP 204 HA 0.02 0.30 0.79 -0.75 4.63 4.99 3hq8A1 ASP 204 HB2 0.01 -0.04 0.14 -0.04 2.71 2.79 3hq8A1 ASP 204 HB3 0.02 0.17 0.01 -0.04 2.70 2.86 3hq8A1 GLY 205 H 0.01 0.20 0.12 -0.55 8.43 8.22 3hq8A1 GLY 205 HA2 0.01 0.13 0.25 -0.51 4.01 3.89 3hq8A1 GLY 205 HA3 0.01 0.07 0.36 -0.51 4.01 3.94 3hq8A1 LYS 206 H 0.01 0.13 -0.01 -0.55 8.42 7.99 3hq8A1 LYS 206 HA 0.01 0.08 0.40 -0.75 4.32 4.04 3hq8A1 LYS 206 HB2 0.01 0.00 0.12 -0.04 1.87 1.96 3hq8A1 LYS 206 HB3 0.01 0.03 0.01 -0.04 1.79 1.80 3hq8A1 LYS 206 HG2 0.01 -0.02 0.00 -0.04 1.46 1.41 3hq8A1 LYS 206 HG3 0.01 0.01 0.03 -0.04 1.46 1.46 3hq8A1 LYS 206 HD2 0.01 0.00 -0.03 -0.04 1.69 1.63 3hq8A1 LYS 206 HD3 0.01 0.05 -0.10 -0.04 1.68 1.61 3hq8A1 LYS 206 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 3hq8A1 LYS 206 HE3 0.01 0.04 -0.04 -0.04 2.99 2.96 3hq8A1 GLN 207 H 0.01 0.05 -0.29 -0.55 8.47 7.70 3hq8A1 GLN 207 HA 0.06 0.03 0.41 -0.75 4.36 4.11 3hq8A1 GLN 207 HB2 0.02 -0.12 0.10 -0.04 2.15 2.11 3hq8A1 GLN 207 HB3 0.06 0.08 -0.04 -0.04 2.02 2.08 3hq8A1 GLN 207 HG2 0.02 0.10 -0.45 -0.04 2.40 2.04 3hq8A1 GLN 207 HG3 0.02 -0.08 -0.11 -0.04 2.39 2.18 3hq8A1 GLN 207 HE21 -0.01 0.09 -0.07 -0.04 6.97 6.95 3hq8A1 GLN 207 HE22 -0.02 0.08 -0.11 -0.04 7.69 7.60 3hq8A1 THR 208 H -0.02 0.84 -0.09 -0.55 8.28 8.46 3hq8A1 THR 208 HA -0.14 0.03 0.43 -0.75 4.39 3.96 3hq8A1 THR 208 HB -0.02 0.04 -0.02 -0.04 4.32 4.28 3hq8A1 THR 208 HG23 -0.05 -0.01 -0.00 -0.04 1.22 1.12 3hq8A1 ALA 209 H -0.02 0.54 -0.15 -0.55 8.40 8.23 3hq8A1 ALA 209 HA -0.02 0.04 0.56 -0.75 4.34 4.17 3hq8A1 ALA 209 HB3 -0.00 0.03 0.10 -0.04 1.41 1.50 3hq8A1 GLY 210 H -0.01 0.45 -0.25 -0.55 8.43 8.07 3hq8A1 GLY 210 HA2 0.01 -0.08 0.25 -0.51 4.01 3.68 3hq8A1 GLY 210 HA3 0.05 0.13 0.07 -0.51 4.01 3.75 3hq8A1 LEU 211 H -0.26 0.48 -0.08 -0.55 8.37 7.97 3hq8A1 LEU 211 HA -1.40 0.06 0.45 -0.75 4.35 2.71 3hq8A1 LEU 211 HB2 -0.58 0.02 0.09 -0.04 1.64 1.12 3hq8A1 LEU 211 HB3 -0.27 0.10 0.14 -0.04 1.64 1.57 3hq8A1 LEU 211 HG -0.15 -0.03 -0.30 -0.04 1.64 1.12 3hq8A1 LEU 211 HD13 -0.40 0.00 -0.02 -0.04 0.93 0.47 3hq8A1 LEU 211 HD23 -0.03 0.00 -0.07 -0.04 0.89 0.76 3hq8A1 LYS 212 H -0.12 0.40 -0.23 -0.55 8.42 7.92 3hq8A1 LYS 212 HA -0.02 0.02 0.34 -0.75 4.32 3.91 3hq8A1 LYS 212 HB2 -0.03 0.07 0.16 -0.04 1.87 2.03 3hq8A1 LYS 212 HB3 -0.02 0.12 0.14 -0.04 1.79 1.98 3hq8A1 LYS 212 HG2 -0.00 -0.03 -0.06 -0.04 1.46 1.33 3hq8A1 LYS 212 HG3 0.01 -0.03 0.08 -0.04 1.46 1.48 3hq8A1 LYS 212 HD2 0.01 0.02 0.04 -0.04 1.69 1.72 3hq8A1 LYS 212 HD3 -0.00 0.01 0.04 -0.04 1.68 1.69 3hq8A1 LYS 212 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 3hq8A1 LYS 212 HE3 0.00 -0.02 0.00 -0.04 2.99 2.93 3hq8A1 LEU 213 H -0.03 0.38 -0.23 -0.55 8.37 7.93 3hq8A1 LEU 213 HA 0.00 0.02 0.35 -0.75 4.35 3.97 3hq8A1 LEU 213 HB2 0.02 0.06 0.14 -0.04 1.64 1.82 3hq8A1 LEU 213 HB3 0.02 -0.01 -0.03 -0.04 1.64 1.58 3hq8A1 LEU 213 HG -0.00 0.01 0.00 -0.04 1.64 1.61 3hq8A1 LEU 213 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 3hq8A1 LEU 213 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 3hq8A1 PHE 214 H 0.06 0.63 -0.14 -0.55 8.34 8.34 3hq8A1 PHE 214 HA 0.02 -0.01 0.43 -0.75 4.62 4.29 3hq8A1 PHE 214 HB2 -0.10 0.04 0.11 -0.04 3.15 3.16 3hq8A1 PHE 214 HB3 -0.23 0.17 0.11 -0.04 3.06 3.07 3hq8A1 PHE 214 HD2 0.19 -0.03 -0.14 -0.04 7.28 7.26 3hq8A1 PHE 214 HE2 0.18 0.08 -0.07 -0.04 7.38 7.53 3hq8A1 PHE 214 HZ 0.19 0.14 -0.02 -0.04 7.32 7.59 3hq8A1 LEU 215 H 0.08 0.37 -0.46 -0.55 8.37 7.81 3hq8A1 LEU 215 HA 0.08 0.01 0.67 -0.75 4.35 4.35 3hq8A1 LEU 215 HB2 0.06 0.06 0.19 -0.04 1.64 1.90 3hq8A1 LEU 215 HB3 0.06 -0.02 0.02 -0.04 1.64 1.66 3hq8A1 LEU 215 HG 0.12 0.21 -0.02 -0.04 1.64 1.91 3hq8A1 LEU 215 HD13 0.16 -0.01 -0.06 -0.04 0.93 0.98 3hq8A1 LEU 215 HD23 0.45 -0.03 -0.20 -0.04 0.89 1.08 3hq8A1 ASP 216 H 0.01 0.80 0.26 -0.55 8.40 8.93 3hq8A1 ASP 216 HA -0.00 0.06 0.28 -0.75 4.63 4.22 3hq8A1 ASP 216 HB2 -0.00 -0.01 0.05 -0.04 2.71 2.71 3hq8A1 ASP 216 HB3 -0.00 -0.02 0.15 -0.04 2.70 2.78 3hq8A1 LYS 217 H -0.03 0.32 -0.60 -0.55 8.42 7.56 3hq8A1 LYS 217 HA -0.02 0.22 0.99 -0.75 4.32 4.76 3hq8A1 LYS 217 HB2 -0.04 0.18 0.03 -0.04 1.87 2.00 3hq8A1 LYS 217 HB3 -0.03 -0.06 0.07 -0.04 1.79 1.74 3hq8A1 LYS 217 HG2 -0.01 -0.08 -0.12 -0.04 1.46 1.21 3hq8A1 LYS 217 HG3 -0.01 -0.10 -0.04 -0.04 1.46 1.26 3hq8A1 LYS 217 HD2 -0.01 -0.04 0.04 -0.04 1.69 1.63 3hq8A1 LYS 217 HD3 -0.01 0.13 0.10 -0.04 1.68 1.86 3hq8A1 LYS 217 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.94 3hq8A1 LYS 217 HE3 -0.00 -0.12 0.02 -0.04 2.99 2.84 3hq8A1 GLY 218 H -0.06 0.58 -0.08 -0.55 8.43 8.32 3hq8A1 GLY 218 HA2 -0.07 0.02 0.31 -0.51 4.01 3.76 3hq8A1 GLY 218 HA3 -0.07 0.17 0.54 -0.51 4.01 4.14 3hq8A1 CYS 219 H -0.26 0.31 -0.01 -0.55 8.50 8.00 3hq8A1 CYS 219 HA -0.25 0.07 0.38 -0.75 4.58 4.02 3hq8A1 CYS 219 HB2 -1.54 0.25 0.25 -0.04 2.97 1.89 3hq8A1 CYS 219 HB3 -1.32 -0.03 0.06 -0.04 2.97 1.64 3hq8A1 VAL 220 H -0.19 0.24 -0.07 -0.55 8.24 7.66 3hq8A1 VAL 220 HA 0.31 0.28 0.19 -0.75 4.13 4.16 3hq8A1 VAL 220 HB 0.45 -0.00 -0.03 -0.04 2.12 2.50 3hq8A1 VAL 220 HG13 -0.00 0.00 -0.09 -0.04 0.97 0.84 3hq8A1 VAL 220 HG23 -0.17 0.02 0.00 -0.04 0.95 0.76 3hq8A1 ALA 221 H -0.12 0.31 -0.70 -0.55 8.40 7.34 3hq8A1 ALA 221 HA -0.07 0.04 0.34 -0.75 4.34 3.89 3hq8A1 ALA 221 HB3 -0.16 0.01 0.06 -0.04 1.41 1.29 3hq8A1 CYS 222 H -0.20 0.17 -0.22 -0.55 8.50 7.71 3hq8A1 CYS 222 HA -0.24 0.16 0.78 -0.75 4.58 4.53 3hq8A1 CYS 222 HB2 -0.66 0.06 0.00 -0.04 2.97 2.33 3hq8A1 CYS 222 HB3 -0.82 -0.03 0.01 -0.04 2.97 2.09 3hq8A1 HIS 223 H -0.02 0.32 0.03 -0.55 8.41 8.20 3hq8A1 HIS 223 HA 0.13 0.22 0.39 -0.75 4.63 4.62 3hq8A1 HIS 223 HB2 0.42 -0.03 0.12 -0.04 3.26 3.74 3hq8A1 HIS 223 HB3 0.33 0.13 0.07 -0.04 3.20 3.68 3hq8A1 HIS 223 HD2 -0.10 0.07 0.08 -0.04 6.97 6.98 3hq8A1 HIS 223 HE1 0.13 -0.04 -0.04 -0.04 7.75 7.76 3hq8A1 GLY 224 H 0.12 0.24 -0.28 -0.55 8.43 7.96 3hq8A1 GLY 224 HA2 0.27 0.15 0.86 -0.51 4.01 4.78 3hq8A1 GLY 224 HA3 0.03 0.23 0.18 -0.51 4.01 3.95 3hq8A1 GLY 225 H -0.05 0.31 0.21 -0.55 8.43 8.35 3hq8A1 GLY 225 HA2 0.01 0.27 0.39 -0.51 4.01 4.17 3hq8A1 GLY 225 HA3 0.03 0.06 0.52 -0.51 4.01 4.11 3hq8A1 LEU 226 H 0.00 0.16 0.17 -0.55 8.37 8.15 3hq8A1 LEU 226 HA -0.03 0.15 0.36 -0.75 4.35 4.08 3hq8A1 LEU 226 HB2 -0.11 -0.03 0.16 -0.04 1.64 1.61 3hq8A1 LEU 226 HB3 -0.12 0.05 0.11 -0.04 1.64 1.64 3hq8A1 LEU 226 HG -0.64 -0.01 -0.09 -0.04 1.64 0.86 3hq8A1 LEU 226 HD13 -0.26 0.03 -0.03 -0.04 0.93 0.62 3hq8A1 LEU 226 HD23 -0.55 -0.00 0.02 -0.04 0.89 0.32 3hq8A1 ASN 227 H 0.05 0.12 -0.21 -0.55 8.53 7.94 3hq8A1 ASN 227 HA 0.05 0.19 0.80 -0.75 4.76 5.05 3hq8A1 ASN 227 HB2 0.07 0.09 -0.02 -0.04 2.88 2.98 3hq8A1 ASN 227 HB3 0.07 -0.06 -0.12 -0.04 2.79 2.64 3hq8A1 ASN 227 HD21 0.14 0.16 -0.17 -0.04 7.03 7.13 3hq8A1 ASN 227 HD22 0.06 -0.07 -0.16 -0.04 7.74 7.52 3hq8A1 LEU 228 H 0.18 0.30 -0.59 -0.55 8.37 7.71 3hq8A1 LEU 228 HA 0.31 0.03 -0.35 -0.75 4.35 3.58 3hq8A1 LEU 228 HB2 0.03 0.01 -0.39 -0.04 1.64 1.26 3hq8A1 LEU 228 HB3 0.13 -0.04 0.14 -0.04 1.64 1.83 3hq8A1 LEU 228 HG 0.40 0.07 -0.08 -0.04 1.64 1.99 3hq8A1 LEU 228 HD13 -0.03 0.02 -0.20 -0.04 0.93 0.68 3hq8A1 LEU 228 HD23 -0.54 -0.02 -0.09 -0.04 0.89 0.21 3hq8A1 GLY 229 H 0.12 0.35 -0.07 -0.55 8.43 8.29 3hq8A1 GLY 229 HA2 0.06 0.17 0.45 -0.51 4.01 4.18 3hq8A1 GLY 229 HA3 0.14 0.42 0.72 -0.51 4.01 4.78 3hq8A1 GLY 230 H 0.00 0.78 0.19 -0.55 8.43 8.85 3hq8A1 GLY 230 HA2 -0.09 0.04 0.32 -0.51 4.01 3.77 3hq8A1 GLY 230 HA3 -0.03 0.14 0.51 -0.51 4.01 4.13 3hq8A1 THR 231 H -0.04 0.11 -0.11 -0.55 8.28 7.70 3hq8A1 THR 231 HA -0.10 -0.02 0.75 -0.75 4.39 4.26 3hq8A1 THR 231 HB -0.04 0.01 0.05 -0.04 4.32 4.29 3hq8A1 THR 231 HG23 -0.01 0.03 -0.04 -0.04 1.22 1.17 3hq8A1 GLY 232 H -0.13 0.13 0.17 -0.55 8.43 8.05 3hq8A1 GLY 232 HA2 -0.31 0.23 0.98 -0.51 4.01 4.40 3hq8A1 GLY 232 HA3 -0.33 0.06 0.23 -0.51 4.01 3.46 3hq8A1 TYR 233 H -0.34 0.19 0.17 -0.55 8.29 7.76 3hq8A1 TYR 233 HA -0.13 0.27 0.83 -0.75 4.56 4.78 3hq8A1 TYR 233 HB2 -0.19 -0.00 -0.01 -0.04 3.06 2.81 3hq8A1 TYR 233 HB3 -0.13 -0.05 -0.14 -0.04 2.98 2.61 3hq8A1 TYR 233 HD2 -0.06 0.03 -0.35 -0.04 7.15 6.72 3hq8A1 TYR 233 HE2 0.00 0.15 -0.27 -0.04 6.85 6.70 3hq8A1 PHE 234 H 0.25 0.72 0.36 -0.55 8.34 9.13 3hq8A1 PHE 234 HA 0.09 0.15 0.73 -0.75 4.62 4.84 3hq8A1 PHE 234 HB2 0.18 0.02 0.02 -0.04 3.15 3.34 3hq8A1 PHE 234 HB3 0.24 -0.02 0.05 -0.04 3.06 3.29 3hq8A1 PHE 234 HD2 0.03 -0.01 -0.06 -0.04 7.28 7.20 3hq8A1 PHE 234 HE2 -0.06 0.01 -0.01 -0.04 7.38 7.27 3hq8A1 PHE 234 HZ -0.07 0.06 0.01 -0.04 7.32 7.28 3hq8A1 PRO 235 HA 0.10 0.18 0.41 -0.51 4.44 4.61 3hq8A1 PRO 235 HB2 -0.24 -0.27 0.12 -0.04 2.28 1.85 3hq8A1 PRO 235 HB3 -0.08 0.19 0.07 -0.04 2.02 2.16 3hq8A1 PRO 235 HG2 -0.75 -0.01 0.09 -0.04 2.03 1.31 3hq8A1 PRO 235 HG3 -0.13 0.05 0.10 -0.04 2.03 2.01 3hq8A1 PRO 235 HD2 0.15 0.14 0.14 -0.04 3.68 4.07 3hq8A1 PRO 235 HD3 0.08 0.17 0.19 -0.04 3.65 4.04 3hq8A1 PHE 236 H 0.39 0.56 -0.12 -0.55 8.34 8.62 3hq8A1 PHE 236 HA 0.14 0.28 1.09 -0.75 4.62 5.38 3hq8A1 PHE 236 HB2 0.21 0.02 -0.06 -0.04 3.15 3.27 3hq8A1 PHE 236 HB3 0.28 0.01 -0.06 -0.04 3.06 3.25 3hq8A1 PHE 236 HD2 0.13 0.04 -0.19 -0.04 7.28 7.23 3hq8A1 PHE 236 HE2 0.11 -0.01 -0.05 -0.04 7.38 7.39 3hq8A1 PHE 236 HZ 0.15 0.04 -0.03 -0.04 7.32 7.43 3hq8A1 GLY 237 H 0.00 0.52 0.31 -0.55 8.43 8.71 3hq8A1 GLY 237 HA2 -0.52 0.17 0.74 -0.51 4.01 3.88 3hq8A1 GLY 237 HA3 -1.35 0.04 0.27 -0.51 4.01 2.45 3hq8A1 VAL 238 H -0.19 0.15 0.18 -0.55 8.24 7.82 3hq8A1 VAL 238 HA -0.16 0.19 0.54 -0.75 4.13 3.94 3hq8A1 VAL 238 HB -0.42 -0.06 0.05 -0.04 2.12 1.66 3hq8A1 VAL 238 HG13 -0.24 0.01 -0.21 -0.04 0.97 0.48 3hq8A1 VAL 238 HG23 -1.07 0.01 -0.13 -0.04 0.95 -0.28 3hq8A1 VAL 239 H 0.00 0.39 0.19 -0.55 8.24 8.27 3hq8A1 VAL 239 HA 0.04 0.14 0.59 -0.75 4.13 4.16 3hq8A1 VAL 239 HB 0.06 0.02 0.12 -0.04 2.12 2.28 3hq8A1 VAL 239 HG13 0.05 -0.00 -0.14 -0.04 0.97 0.84 3hq8A1 VAL 239 HG23 0.03 0.01 -0.13 -0.04 0.95 0.82 3hq8A1 GLU 240 H 0.13 0.13 0.12 -0.55 8.60 8.43 3hq8A1 GLU 240 HA 0.18 0.16 0.85 -0.75 4.29 4.73 3hq8A1 GLU 240 HB2 0.11 -0.07 0.14 -0.04 2.09 2.24 3hq8A1 GLU 240 HB3 0.05 0.09 -0.08 -0.04 1.99 2.00 3hq8A1 GLU 240 HG2 -0.03 0.11 0.11 -0.04 2.34 2.49 3hq8A1 GLU 240 HG3 0.35 -0.05 0.02 -0.04 2.34 2.61 3hq8A1 LYS 241 H -0.05 0.41 0.25 -0.55 8.42 8.47 3hq8A1 LYS 241 HA -0.00 0.10 0.60 -0.75 4.32 4.27 3hq8A1 LYS 241 HB2 -0.06 0.06 0.06 -0.04 1.87 1.89 3hq8A1 LYS 241 HB3 -0.03 -0.07 0.00 -0.04 1.79 1.65 3hq8A1 LYS 241 HG2 -0.00 -0.02 -0.18 -0.04 1.46 1.21 3hq8A1 LYS 241 HG3 -0.04 0.04 -0.40 -0.04 1.46 1.02 3hq8A1 LYS 241 HD2 -0.02 -0.05 -0.12 -0.04 1.69 1.47 3hq8A1 LYS 241 HD3 -0.02 -0.02 -0.21 -0.04 1.68 1.39 3hq8A1 LYS 241 HE2 -0.04 0.05 -0.66 -0.04 2.99 2.31 3hq8A1 LYS 241 HE3 -0.04 0.00 -0.43 -0.04 2.99 2.48 3hq8A1 PRO 242 HA -0.01 0.10 0.41 -0.51 4.44 4.44 3hq8A1 PRO 242 HB2 -0.01 0.00 0.02 -0.04 2.28 2.26 3hq8A1 PRO 242 HB3 -0.00 0.02 0.07 -0.04 2.02 2.07 3hq8A1 PRO 242 HG2 0.00 0.01 0.08 -0.04 2.03 2.08 3hq8A1 PRO 242 HG3 0.00 0.07 0.08 -0.04 2.03 2.14 3hq8A1 PRO 242 HD2 -0.01 0.04 0.18 -0.04 3.68 3.86 3hq8A1 PRO 242 HD3 0.00 0.21 0.26 -0.04 3.65 4.08 3hq8A1 ALA 243 H -0.02 0.11 -0.23 -0.55 8.40 7.71 3hq8A1 ALA 243 HA -0.02 0.24 0.48 -0.75 4.34 4.30 3hq8A1 ALA 243 HB3 -0.01 0.01 -0.03 -0.04 1.41 1.34 3hq8A1 GLY 253 HA2 -0.01 0.00 0.30 -0.51 4.01 3.79 3hq8A1 GLY 253 HA3 -0.00 -0.06 0.17 -0.51 4.01 3.61 3hq8A1 ARG 254 H -0.04 0.09 0.19 -0.55 8.46 8.14 3hq8A1 ARG 254 HA -0.18 0.18 1.02 -0.75 4.34 4.61 3hq8A1 ARG 254 HB2 -0.19 -0.02 -0.01 -0.04 1.90 1.64 3hq8A1 ARG 254 HB3 -0.48 -0.01 0.05 -0.04 1.80 1.32 3hq8A1 ARG 254 HG2 -0.71 -0.02 0.06 -0.04 1.67 0.96 3hq8A1 ARG 254 HG3 -0.26 0.01 0.10 -0.04 1.67 1.49 3hq8A1 ARG 254 HD2 -0.15 -0.01 0.00 -0.04 3.22 3.02 3hq8A1 ARG 254 HD3 -0.25 -0.01 -0.00 -0.04 3.22 2.92 3hq8A1 PHE 255 H 0.04 0.12 0.17 -0.55 8.34 8.12 3hq8A1 PHE 255 HA -0.01 0.24 0.95 -0.75 4.62 5.05 3hq8A1 PHE 255 HB2 0.01 -0.04 -0.04 -0.04 3.15 3.03 3hq8A1 PHE 255 HB3 -0.05 0.01 -0.01 -0.04 3.06 2.98 3hq8A1 PHE 255 HD2 0.04 -0.01 -0.23 -0.04 7.28 7.04 3hq8A1 PHE 255 HE2 0.06 0.04 -0.06 -0.04 7.38 7.38 3hq8A1 PHE 255 HZ 0.07 0.04 -0.02 -0.04 7.32 7.36 3hq8A1 ALA 256 H 0.09 0.46 0.21 -0.55 8.40 8.61 3hq8A1 ALA 256 HA -0.02 0.15 0.76 -0.75 4.34 4.47 3hq8A1 ALA 256 HB3 -0.02 0.03 -0.14 -0.04 1.41 1.24 3hq8A1 VAL 257 H -0.12 0.24 0.10 -0.55 8.24 7.91 3hq8A1 VAL 257 HA -0.10 0.13 0.43 -0.75 4.13 3.84 3hq8A1 VAL 257 HB -0.25 -0.10 0.15 -0.04 2.12 1.88 3hq8A1 VAL 257 HG13 -0.07 -0.01 -0.19 -0.04 0.97 0.66 3hq8A1 VAL 257 HG23 -0.19 0.03 -0.03 -0.04 0.95 0.72 3hq8A1 THR 258 H -0.01 0.93 0.53 -0.55 8.28 9.19 3hq8A1 THR 258 HA 0.06 0.15 0.92 -0.75 4.39 4.76 3hq8A1 THR 258 HB 0.02 0.08 0.02 -0.04 4.32 4.40 3hq8A1 THR 258 HG23 0.03 0.01 -0.22 -0.04 1.22 1.00 3hq8A1 ASN 259 H 0.11 0.16 0.17 -0.55 8.53 8.42 3hq8A1 ASN 259 HA 0.10 0.31 1.02 -0.75 4.76 5.43 3hq8A1 ASN 259 HB2 0.32 0.08 0.10 -0.04 2.88 3.33 3hq8A1 ASN 259 HB3 0.12 -0.01 0.22 -0.04 2.79 3.07 3hq8A1 ASN 259 HD21 -0.06 -0.02 0.07 -0.04 7.03 6.98 3hq8A1 ASN 259 HD22 -0.02 0.12 0.07 -0.04 7.74 7.87 3hq8A1 THR 260 H -0.08 0.89 0.26 -0.55 8.28 8.81 3hq8A1 THR 260 HA 0.06 0.14 0.79 -0.75 4.39 4.62 3hq8A1 THR 260 HB 0.21 -0.07 0.03 -0.04 4.32 4.44 3hq8A1 THR 260 HG23 0.31 0.04 -0.29 -0.04 1.22 1.23 3hq8A1 ALA 261 H -0.08 0.16 -0.07 -0.55 8.40 7.86 3hq8A1 ALA 261 HA -0.04 0.14 0.57 -0.75 4.34 4.26 3hq8A1 ALA 261 HB3 -0.06 0.03 0.10 -0.04 1.41 1.45 3hq8A1 LYS 262 H 0.01 0.12 -0.22 -0.55 8.42 7.78 3hq8A1 LYS 262 HA 0.01 0.12 0.37 -0.75 4.32 4.07 3hq8A1 LYS 262 HB2 0.01 0.03 0.08 -0.04 1.87 1.94 3hq8A1 LYS 262 HB3 0.01 -0.01 0.09 -0.04 1.79 1.85 3hq8A1 LYS 262 HG2 0.01 -0.03 0.01 -0.04 1.46 1.41 3hq8A1 LYS 262 HG3 0.01 0.04 -0.34 -0.04 1.46 1.13 3hq8A1 LYS 262 HD2 0.01 0.00 -0.04 -0.04 1.69 1.62 3hq8A1 LYS 262 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 3hq8A1 LYS 262 HE2 0.01 0.02 0.03 -0.04 2.99 3.01 3hq8A1 LYS 262 HE3 0.01 -0.01 0.01 -0.04 2.99 2.97 3hq8A1 ASP 263 H 0.02 0.10 -0.28 -0.55 8.40 7.70 3hq8A1 ASP 263 HA 0.01 0.14 0.43 -0.75 4.63 4.45 3hq8A1 ASP 263 HB2 0.02 0.01 0.01 -0.04 2.71 2.70 3hq8A1 ASP 263 HB3 -0.03 0.01 0.11 -0.04 2.70 2.75 3hq8A1 GLU 264 H 0.02 0.30 -0.74 -0.55 8.60 7.64 3hq8A1 GLU 264 HA 0.00 0.11 0.32 -0.75 4.29 3.97 3hq8A1 GLU 264 HB2 0.01 0.09 -0.03 -0.04 2.09 2.12 3hq8A1 GLU 264 HB3 -0.01 -0.16 0.25 -0.04 1.99 2.03 3hq8A1 GLU 264 HG2 -0.00 0.09 0.07 -0.04 2.34 2.45 3hq8A1 GLU 264 HG3 0.00 0.10 -0.09 -0.04 2.34 2.31 3hq8A1 TYR 265 H 0.12 0.38 -0.15 -0.55 8.29 8.08 3hq8A1 TYR 265 HA -0.12 0.12 0.90 -0.75 4.56 4.71 3hq8A1 TYR 265 HB2 -0.04 -0.02 -0.11 -0.04 3.06 2.84 3hq8A1 TYR 265 HB3 -0.01 -0.05 -0.11 -0.04 2.98 2.77 3hq8A1 TYR 265 HD2 -0.37 0.01 -0.18 -0.04 7.15 6.57 3hq8A1 TYR 265 HE2 -0.45 -0.01 -0.09 -0.04 6.85 6.26 3hq8A1 VAL 266 H -0.81 0.58 0.27 -0.55 8.24 7.72 3hq8A1 VAL 266 HA 0.06 0.09 0.38 -0.75 4.13 3.90 3hq8A1 VAL 266 HB 0.03 0.00 -0.12 -0.04 2.12 1.99 3hq8A1 VAL 266 HG13 -0.06 -0.02 -0.35 -0.04 0.97 0.50 3hq8A1 VAL 266 HG23 -0.40 -0.01 -0.26 -0.04 0.95 0.24 3hq8A1 PHE 267 H 0.42 0.74 0.40 -0.55 8.34 9.34 3hq8A1 PHE 267 HA 0.21 0.22 1.05 -0.75 4.62 5.35 3hq8A1 PHE 267 HB2 0.27 0.20 0.24 -0.04 3.15 3.83 3hq8A1 PHE 267 HB3 0.34 0.08 0.23 -0.04 3.06 3.67 3hq8A1 PHE 267 HD2 0.09 -0.00 -0.13 -0.04 7.28 7.20 3hq8A1 PHE 267 HE2 -0.28 -0.03 -0.16 -0.04 7.38 6.87 3hq8A1 PHE 267 HZ -0.01 -0.00 -0.11 -0.04 7.32 7.15 3hq8A1 ARG 268 H 0.43 0.81 0.37 -0.55 8.46 9.52 3hq8A1 ARG 268 HA 0.01 0.15 0.76 -0.75 4.34 4.50 3hq8A1 ARG 268 HB2 -0.15 0.04 0.04 -0.04 1.90 1.79 3hq8A1 ARG 268 HB3 0.04 -0.01 0.26 -0.04 1.80 2.05 3hq8A1 ARG 268 HG2 -0.14 -0.14 -0.62 -0.04 1.67 0.73 3hq8A1 ARG 268 HG3 -0.21 -0.04 -0.15 -0.04 1.67 1.23 3hq8A1 ARG 268 HD2 -0.27 -0.15 -0.09 -0.04 3.22 2.67 3hq8A1 ARG 268 HD3 -0.26 0.34 -0.04 -0.04 3.22 3.21 3hq8A1 ALA 269 H 0.15 0.38 0.25 -0.55 8.40 8.63 3hq8A1 ALA 269 HA 0.22 0.13 0.84 -0.75 4.34 4.78 3hq8A1 ALA 269 HB3 -0.04 -0.01 0.12 -0.04 1.41 1.43 3hq8A1 PRO 270 HA -0.11 0.02 0.21 -0.51 4.44 4.05 3hq8A1 PRO 270 HB2 0.07 0.12 -0.18 -0.04 2.28 2.25 3hq8A1 PRO 270 HB3 -0.20 0.05 0.04 -0.04 2.02 1.87 3hq8A1 PRO 270 HG2 0.32 -0.06 0.03 -0.04 2.03 2.28 3hq8A1 PRO 270 HG3 -0.03 0.07 0.05 -0.04 2.03 2.08 3hq8A1 PRO 270 HD2 0.42 0.07 0.09 -0.04 3.68 4.22 3hq8A1 PRO 270 HD3 0.34 0.23 0.32 -0.04 3.65 4.50 3hq8A1 SER 271 H -0.04 0.11 0.08 -0.55 8.46 8.06 3hq8A1 SER 271 HA 0.10 0.22 0.23 -0.75 4.49 4.29 3hq8A1 SER 271 HB2 0.04 0.05 -0.31 -0.04 3.95 3.70 3hq8A1 SER 271 HB3 -0.01 -0.06 0.01 -0.04 3.93 3.84 3hq8A1 LEU 272 H 0.08 0.49 0.26 -0.55 8.37 8.66 3hq8A1 LEU 272 HA -0.02 0.10 0.49 -0.75 4.35 4.17 3hq8A1 LEU 272 HB2 -0.01 0.08 0.16 -0.04 1.64 1.83 3hq8A1 LEU 272 HB3 -0.14 -0.15 0.13 -0.04 1.64 1.43 3hq8A1 LEU 272 HG 0.05 0.29 0.04 -0.04 1.64 1.98 3hq8A1 LEU 272 HD13 -0.25 -0.04 -0.02 -0.04 0.93 0.58 3hq8A1 LEU 272 HD23 -0.05 -0.01 -0.20 -0.04 0.89 0.58 3hq8A1 ARG 273 H -0.01 0.18 -0.38 -0.55 8.46 7.70 3hq8A1 ARG 273 HA -0.11 -0.01 0.45 -0.75 4.34 3.92 3hq8A1 ARG 273 HB2 0.01 0.06 -0.01 -0.04 1.90 1.92 3hq8A1 ARG 273 HB3 -0.01 -0.00 -0.04 -0.04 1.80 1.71 3hq8A1 ARG 273 HG2 -0.05 -0.07 -0.06 -0.04 1.67 1.45 3hq8A1 ARG 273 HG3 0.01 0.12 -0.09 -0.04 1.67 1.67 3hq8A1 ARG 273 HD2 0.06 0.01 -0.01 -0.04 3.22 3.24 3hq8A1 ARG 273 HD3 0.02 -0.06 0.00 -0.04 3.22 3.15 3hq8A1 ASN 274 H -0.07 0.64 0.30 -0.55 8.53 8.85 3hq8A1 ASN 274 HA -0.03 -0.07 0.24 -0.75 4.76 4.14 3hq8A1 ASN 274 HB2 -0.01 0.23 0.14 -0.04 2.88 3.20 3hq8A1 ASN 274 HB3 0.00 -0.09 0.20 -0.04 2.79 2.86 3hq8A1 ASN 274 HD21 0.00 -0.04 -0.14 -0.04 7.03 6.81 3hq8A1 ASN 274 HD22 -0.01 0.15 -0.23 -0.04 7.74 7.62 3hq8A1 VAL 275 H -0.07 0.44 -0.31 -0.55 8.24 7.74 3hq8A1 VAL 275 HA 0.09 0.13 0.09 -0.75 4.13 3.68 3hq8A1 VAL 275 HB -0.05 0.18 0.03 -0.04 2.12 2.24 3hq8A1 VAL 275 HG13 -0.14 -0.02 -0.07 -0.04 0.97 0.70 3hq8A1 VAL 275 HG23 -0.06 -0.03 -0.09 -0.04 0.95 0.73 3hq8A1 ALA 276 H -0.01 0.09 -0.46 -0.55 8.40 7.47 3hq8A1 ALA 276 HA 0.12 -0.02 0.27 -0.75 4.34 3.95 3hq8A1 ALA 276 HB3 0.02 -0.01 0.03 -0.04 1.41 1.40 3hq8A1 ILE 277 H 0.08 0.34 -0.26 -0.55 8.25 7.86 3hq8A1 ILE 277 HA 0.27 0.10 0.54 -0.75 4.18 4.35 3hq8A1 ILE 277 HB 0.08 0.00 0.11 -0.04 1.89 2.05 3hq8A1 ILE 277 HG12 0.03 0.00 0.11 -0.04 1.49 1.60 3hq8A1 ILE 277 HG13 0.02 0.13 -0.04 -0.04 1.21 1.28 3hq8A1 ILE 277 HG23 0.08 -0.03 -0.03 -0.04 0.93 0.91 3hq8A1 ILE 277 HD13 0.03 -0.02 0.03 -0.04 0.88 0.88 3hq8A1 THR 278 H 0.09 0.29 -0.33 -0.55 8.28 7.78 3hq8A1 THR 278 HA -0.31 0.19 0.90 -0.75 4.39 4.41 3hq8A1 THR 278 HB -0.09 -0.03 0.11 -0.04 4.32 4.27 3hq8A1 THR 278 HG23 -0.01 0.08 -0.09 -0.04 1.22 1.16 3hq8A1 TYR 279 H 0.03 0.09 -0.12 -0.55 8.29 7.75 3hq8A1 TYR 279 HA -1.43 -0.07 0.39 -0.75 4.56 2.70 3hq8A1 TYR 279 HB2 -0.10 -0.05 0.07 -0.04 3.06 2.95 3hq8A1 TYR 279 HB3 -0.09 0.00 0.14 -0.04 2.98 2.99 3hq8A1 TYR 279 HD2 0.17 0.09 -0.14 -0.04 7.15 7.23 3hq8A1 TYR 279 HE2 0.11 -0.02 -0.02 -0.04 6.85 6.89 3hq8A1 PRO 280 HA -0.68 0.02 0.29 -0.51 4.44 3.56 3hq8A1 PRO 280 HB2 -1.04 -0.04 -0.28 -0.04 2.28 0.88 3hq8A1 PRO 280 HB3 -2.37 -0.13 -0.13 -0.04 2.02 -0.65 3hq8A1 PRO 280 HG2 -0.87 0.14 -0.08 -0.04 2.03 1.17 3hq8A1 PRO 280 HG3 -2.43 -0.06 -0.16 -0.04 2.03 -0.67 3hq8A1 PRO 280 HD2 -0.57 0.25 0.17 -0.04 3.68 3.50 3hq8A1 PRO 280 HD3 -0.84 0.02 -0.33 -0.04 3.65 2.46 3hq8A1 TYR 281 H -0.35 0.14 -0.03 -0.55 8.29 7.50 3hq8A1 TYR 281 HA -0.21 0.37 0.67 -0.75 4.56 4.63 3hq8A1 TYR 281 HB2 -0.48 0.03 0.04 -0.04 3.06 2.60 3hq8A1 TYR 281 HB3 -0.79 -0.08 0.00 -0.04 2.98 2.08 3hq8A1 TYR 281 HD2 -0.13 0.08 -0.20 -0.04 7.15 6.87 3hq8A1 TYR 281 HE2 0.00 0.04 -0.16 -0.04 6.85 6.70 3hq8A1 PHE 282 H 0.03 0.20 0.14 -0.55 8.34 8.15 3hq8A1 PHE 282 HA 0.27 0.14 0.37 -0.75 4.62 4.65 3hq8A1 PHE 282 HB2 -0.21 0.06 0.29 -0.04 3.15 3.24 3hq8A1 PHE 282 HB3 -0.09 -0.10 0.26 -0.04 3.06 3.09 3hq8A1 PHE 282 HD2 0.06 0.03 -0.05 -0.04 7.28 7.28 3hq8A1 PHE 282 HE2 0.08 0.04 -0.06 -0.04 7.38 7.40 3hq8A1 PHE 282 HZ 0.04 0.17 0.01 -0.04 7.32 7.50 3hq8A1 HIS 283 H -0.09 0.13 0.22 -0.55 8.41 8.13 3hq8A1 HIS 283 HA -2.78 0.18 0.45 -0.75 4.63 1.73 3hq8A1 HIS 283 HB2 -0.86 0.03 0.16 -0.04 3.26 2.56 3hq8A1 HIS 283 HB3 -0.50 0.05 0.20 -0.04 3.20 2.91 3hq8A1 HIS 283 HD2 -0.08 0.08 -0.12 -0.04 6.97 6.81 3hq8A1 HIS 283 HE1 -0.18 0.15 0.15 -0.04 7.75 7.83 3hq8A1 SER 284 H -0.67 -0.06 -0.25 -0.55 8.46 6.93 3hq8A1 SER 284 HA -0.35 0.32 0.73 -0.75 4.49 4.43 3hq8A1 SER 284 HB2 -0.30 0.02 -0.00 -0.04 3.95 3.62 3hq8A1 SER 284 HB3 -0.45 0.06 -0.01 -0.04 3.93 3.49 3hq8A1 GLY 285 H -0.34 0.09 -0.44 -0.55 8.43 7.19 3hq8A1 GLY 285 HA2 -0.34 0.12 -0.04 -0.51 4.01 3.23 3hq8A1 GLY 285 HA3 -0.36 0.31 0.38 -0.51 4.01 3.83 3hq8A1 VAL 286 H -0.31 0.03 -0.16 -0.55 8.24 7.25 3hq8A1 VAL 286 HA -0.18 0.20 0.43 -0.75 4.13 3.82 3hq8A1 VAL 286 HB -1.59 -0.03 -0.07 -0.04 2.12 0.39 3hq8A1 VAL 286 HG13 -0.24 0.03 -0.11 -0.04 0.97 0.60 3hq8A1 VAL 286 HG23 -0.59 -0.03 -0.10 -0.04 0.95 0.20 3hq8A1 VAL 287 H -0.17 0.28 -0.19 -0.55 8.24 7.62 3hq8A1 VAL 287 HA 0.22 0.16 0.94 -0.75 4.13 4.69 3hq8A1 VAL 287 HB 0.19 0.01 0.01 -0.04 2.12 2.29 3hq8A1 VAL 287 HG13 0.22 -0.01 -0.26 -0.04 0.97 0.88 3hq8A1 VAL 287 HG23 0.25 0.00 -0.21 -0.04 0.95 0.96 3hq8A1 TRP 288 H 0.46 0.20 0.07 -0.55 7.97 8.16 3hq8A1 TRP 288 HA 0.05 0.08 0.43 -0.75 4.62 4.42 3hq8A1 TRP 288 HB2 0.06 -0.05 0.07 -0.04 3.23 3.27 3hq8A1 TRP 288 HB3 0.03 0.03 0.01 -0.04 3.23 3.26 3hq8A1 TRP 288 HD1 0.07 -0.00 -0.02 -0.04 7.22 7.22 3hq8A1 TRP 288 HE1 0.03 0.03 -0.03 -0.04 10.20 10.19 3hq8A1 TRP 288 HE3 0.11 -0.05 -0.07 -0.04 7.59 7.54 3hq8A1 TRP 288 HZ2 0.01 -0.04 -0.02 -0.04 7.44 7.35 3hq8A1 TRP 288 HZ3 0.19 0.07 -0.13 -0.04 7.13 7.22 3hq8A1 TRP 288 HH2 0.02 0.14 -0.05 -0.04 7.19 7.27 3hq8A1 SER 289 H 0.29 0.04 -0.08 -0.55 8.46 8.17 3hq8A1 SER 289 HA 0.20 0.21 0.73 -0.75 4.49 4.87 3hq8A1 SER 289 HB2 0.13 0.11 0.06 -0.04 3.95 4.20 3hq8A1 SER 289 HB3 0.15 0.01 0.12 -0.04 3.93 4.17 3hq8A1 LEU 290 H 0.13 0.24 0.20 -0.55 8.37 8.39 3hq8A1 LEU 290 HA -0.32 0.16 0.34 -0.75 4.35 3.79 3hq8A1 LEU 290 HB2 0.06 0.18 0.11 -0.04 1.64 1.94 3hq8A1 LEU 290 HB3 -0.00 -0.07 0.12 -0.04 1.64 1.65 3hq8A1 LEU 290 HG -0.13 -0.07 -0.21 -0.04 1.64 1.18 3hq8A1 LEU 290 HD13 -0.47 0.03 -0.07 -0.04 0.93 0.38 3hq8A1 LEU 290 HD23 -0.06 0.02 -0.08 -0.04 0.89 0.74 3hq8A1 LYS 291 H 0.02 0.11 -0.02 -0.55 8.42 7.97 3hq8A1 LYS 291 HA -0.00 0.21 0.59 -0.75 4.32 4.37 3hq8A1 LYS 291 HB2 0.01 0.05 0.11 -0.04 1.87 2.00 3hq8A1 LYS 291 HB3 0.03 -0.07 0.07 -0.04 1.79 1.78 3hq8A1 LYS 291 HG2 0.02 0.05 -0.18 -0.04 1.46 1.31 3hq8A1 LYS 291 HG3 0.02 -0.01 -0.06 -0.04 1.46 1.37 3hq8A1 LYS 291 HD2 0.03 -0.01 -0.08 -0.04 1.69 1.59 3hq8A1 LYS 291 HD3 0.04 0.01 -0.33 -0.04 1.68 1.35 3hq8A1 LYS 291 HE2 0.02 0.02 -0.09 -0.04 2.99 2.90 3hq8A1 LYS 291 HE3 0.02 -0.02 -0.13 -0.04 2.99 2.82 3hq8A1 GLU 292 H 0.06 0.04 -0.37 -0.55 8.60 7.78 3hq8A1 GLU 292 HA 0.07 0.07 0.31 -0.75 4.29 3.99 3hq8A1 GLU 292 HB2 0.09 -0.00 0.05 -0.04 2.09 2.19 3hq8A1 GLU 292 HB3 0.12 -0.04 0.07 -0.04 1.99 2.10 3hq8A1 GLU 292 HG2 0.20 -0.09 -0.02 -0.04 2.34 2.38 3hq8A1 GLU 292 HG3 0.19 0.06 -0.27 -0.04 2.34 2.27 3hq8A1 ALA 293 H -0.01 0.24 -0.54 -0.55 8.40 7.54 3hq8A1 ALA 293 HA 0.22 0.05 0.44 -0.75 4.34 4.29 3hq8A1 ALA 293 HB3 -0.32 0.05 -0.00 -0.04 1.41 1.10 3hq8A1 VAL 294 H -0.04 0.48 -0.02 -0.55 8.24 8.11 3hq8A1 VAL 294 HA 0.03 0.05 0.55 -0.75 4.13 4.01 3hq8A1 VAL 294 HB 0.01 0.22 0.23 -0.04 2.12 2.53 3hq8A1 VAL 294 HG13 0.03 -0.04 -0.07 -0.04 0.97 0.86 3hq8A1 VAL 294 HG23 -0.02 0.06 0.09 -0.04 0.95 1.04 3hq8A1 ALA 295 H 0.05 0.41 -0.29 -0.55 8.40 8.02 3hq8A1 ALA 295 HA 0.02 -0.04 0.22 -0.75 4.34 3.80 3hq8A1 ALA 295 HB3 0.04 0.04 0.05 -0.04 1.41 1.50 3hq8A1 VAL 296 H 0.13 0.21 -0.46 -0.55 8.24 7.56 3hq8A1 VAL 296 HA 0.02 0.10 0.45 -0.75 4.13 3.95 3hq8A1 VAL 296 HB 0.26 0.10 0.10 -0.04 2.12 2.54 3hq8A1 VAL 296 HG13 -0.15 -0.05 -0.21 -0.04 0.97 0.53 3hq8A1 VAL 296 HG23 0.19 0.09 0.02 -0.04 0.95 1.21 3hq8A1 MET 297 H 0.14 0.44 -0.11 -0.55 8.47 8.40 3hq8A1 MET 297 HA 0.07 -0.03 0.45 -0.75 4.52 4.26 3hq8A1 MET 297 HB2 0.12 0.09 0.19 -0.04 2.15 2.51 3hq8A1 MET 297 HB3 0.15 -0.04 -0.03 -0.04 2.03 2.07 3hq8A1 MET 297 HG2 0.43 -0.02 0.01 -0.04 2.63 3.00 3hq8A1 MET 297 HG3 0.24 0.00 -0.02 -0.04 2.56 2.75 3hq8A1 MET 297 HE3 0.31 -0.01 -0.06 -0.04 2.10 2.31 3hq8A1 GLY 298 H 0.01 0.63 -0.21 -0.55 8.43 8.31 3hq8A1 GLY 298 HA2 -0.02 0.03 0.43 -0.51 4.01 3.94 3hq8A1 GLY 298 HA3 -0.02 -0.11 0.19 -0.51 4.01 3.56 3hq8A1 SER 299 H -0.30 0.61 0.13 -0.55 8.46 8.36 3hq8A1 SER 299 HA -0.23 0.17 0.59 -0.75 4.49 4.26 3hq8A1 SER 299 HB2 -0.57 0.24 0.11 -0.04 3.95 3.69 3hq8A1 SER 299 HB3 -1.47 -0.10 0.11 -0.04 3.93 2.43 3hq8A1 ALA 300 H -0.17 0.21 0.22 -0.55 8.40 8.12 3hq8A1 ALA 300 HA -0.10 0.12 0.54 -0.75 4.34 4.14 3hq8A1 ALA 300 HB3 -0.08 0.02 0.11 -0.04 1.41 1.42 3hq8A1 GLN 301 H -0.33 0.12 -0.19 -0.55 8.47 7.53 3hq8A1 GLN 301 HA -0.05 0.07 0.26 -0.75 4.36 3.88 3hq8A1 GLN 301 HB2 -0.34 0.01 0.02 -0.04 2.15 1.80 3hq8A1 GLN 301 HB3 -0.29 0.05 -0.12 -0.04 2.02 1.62 3hq8A1 GLN 301 HG2 0.40 -0.03 -0.06 -0.04 2.40 2.67 3hq8A1 GLN 301 HG3 0.13 0.01 0.03 -0.04 2.39 2.52 3hq8A1 GLN 301 HE21 0.04 0.03 0.05 -0.04 6.97 7.05 3hq8A1 GLN 301 HE22 0.11 -0.04 0.03 -0.04 7.69 7.75 3hq8A1 PHE 302 H -0.53 0.21 -0.35 -0.55 8.34 7.12 3hq8A1 PHE 302 HA -0.19 0.15 0.76 -0.75 4.62 4.59 3hq8A1 PHE 302 HB2 -0.15 0.06 0.01 -0.04 3.15 3.03 3hq8A1 PHE 302 HB3 -0.19 0.02 0.11 -0.04 3.06 2.96 3hq8A1 PHE 302 HD2 -0.46 0.07 -0.22 -0.04 7.28 6.62 3hq8A1 PHE 302 HE2 -0.85 -0.01 -0.05 -0.04 7.38 6.43 3hq8A1 PHE 302 HZ -0.17 -0.03 -0.08 -0.04 7.32 7.00 3hq8A1 GLY 303 H -0.08 0.27 -0.45 -0.55 8.43 7.62 3hq8A1 GLY 303 HA2 -0.03 0.02 0.30 -0.51 4.01 3.79 3hq8A1 GLY 303 HA3 0.00 0.01 0.37 -0.51 4.01 3.88 3hq8A1 ILE 304 H -0.07 0.46 -0.10 -0.55 8.25 7.99 3hq8A1 ILE 304 HA -0.02 0.15 0.78 -0.75 4.18 4.33 3hq8A1 ILE 304 HB -0.04 -0.14 -0.11 -0.04 1.89 1.56 3hq8A1 ILE 304 HG12 0.02 0.30 -0.09 -0.04 1.49 1.68 3hq8A1 ILE 304 HG13 0.05 -0.12 -0.46 -0.04 1.21 0.64 3hq8A1 ILE 304 HG23 -0.01 -0.02 -0.11 -0.04 0.93 0.75 3hq8A1 ILE 304 HD13 0.13 -0.03 -0.04 -0.04 0.88 0.90 3hq8A1 LYS 305 H -0.02 0.25 0.10 -0.55 8.42 8.19 3hq8A1 LYS 305 HA -0.03 0.22 0.77 -0.75 4.32 4.53 3hq8A1 LYS 305 HB2 -0.02 0.04 -0.08 -0.04 1.87 1.76 3hq8A1 LYS 305 HB3 -0.02 -0.02 0.07 -0.04 1.79 1.78 3hq8A1 LYS 305 HG2 -0.01 -0.05 -0.11 -0.04 1.46 1.25 3hq8A1 LYS 305 HG3 -0.01 -0.04 -0.38 -0.04 1.46 0.99 3hq8A1 LYS 305 HD2 -0.02 0.09 0.02 -0.04 1.69 1.74 3hq8A1 LYS 305 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.56 3hq8A1 LYS 305 HE2 -0.01 0.11 -0.09 -0.04 2.99 2.97 3hq8A1 LYS 305 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 3hq8A1 LEU 306 H -0.02 0.33 0.06 -0.55 8.37 8.20 3hq8A1 LEU 306 HA -0.00 0.12 0.90 -0.75 4.35 4.61 3hq8A1 LEU 306 HB2 -0.00 0.09 0.02 -0.04 1.64 1.72 3hq8A1 LEU 306 HB3 0.00 -0.07 -0.08 -0.04 1.64 1.46 3hq8A1 LEU 306 HG -0.01 0.01 -0.35 -0.04 1.64 1.25 3hq8A1 LEU 306 HD13 0.01 0.01 -0.17 -0.04 0.93 0.74 3hq8A1 LEU 306 HD23 0.00 0.01 -0.12 -0.04 0.89 0.74 3hq8A1 SER 307 H -0.00 0.13 0.10 -0.55 8.46 8.14 3hq8A1 SER 307 HA -0.00 0.24 0.78 -0.75 4.49 4.75 3hq8A1 SER 307 HB2 0.00 -0.01 0.14 -0.04 3.95 4.04 3hq8A1 SER 307 HB3 -0.00 0.14 0.10 -0.04 3.93 4.13 3hq8A1 ASP 308 H 0.00 0.23 0.13 -0.55 8.40 8.21 3hq8A1 ASP 308 HA 0.01 0.14 0.30 -0.75 4.63 4.33 3hq8A1 ASP 308 HB2 0.01 0.01 0.16 -0.04 2.71 2.84 3hq8A1 ASP 308 HB3 0.01 0.03 -0.05 -0.04 2.70 2.64 3hq8A1 ASP 309 H 0.01 0.12 -0.12 -0.55 8.40 7.86 3hq8A1 ASP 309 HA 0.01 0.10 0.49 -0.75 4.63 4.48 3hq8A1 ASP 309 HB2 0.01 -0.01 0.06 -0.04 2.71 2.72 3hq8A1 ASP 309 HB3 0.01 0.05 -0.02 -0.04 2.70 2.70 3hq8A1 GLU 310 H 0.01 0.19 -0.34 -0.55 8.60 7.91 3hq8A1 GLU 310 HA 0.01 0.07 0.50 -0.75 4.29 4.11 3hq8A1 GLU 310 HB2 0.01 0.06 0.16 -0.04 2.09 2.28 3hq8A1 GLU 310 HB3 0.01 0.08 -0.01 -0.04 1.99 2.03 3hq8A1 GLU 310 HG2 0.00 0.07 0.03 -0.04 2.34 2.40 3hq8A1 GLU 310 HG3 0.01 -0.11 -0.00 -0.04 2.34 2.19 3hq8A1 SER 311 H 0.01 0.57 -0.05 -0.55 8.46 8.45 3hq8A1 SER 311 HA 0.03 0.07 0.50 -0.75 4.49 4.34 3hq8A1 SER 311 HB2 0.02 -0.00 -0.06 -0.04 3.95 3.87 3hq8A1 SER 311 HB3 0.01 0.04 -0.10 -0.04 3.93 3.85 3hq8A1 GLU 312 H 0.02 0.33 -0.42 -0.55 8.60 7.97 3hq8A1 GLU 312 HA 0.01 0.04 0.62 -0.75 4.29 4.20 3hq8A1 GLU 312 HB2 0.01 0.18 0.15 -0.04 2.09 2.40 3hq8A1 GLU 312 HB3 0.01 0.08 0.19 -0.04 1.99 2.23 3hq8A1 GLU 312 HG2 0.01 -0.03 -0.03 -0.04 2.34 2.24 3hq8A1 GLU 312 HG3 0.01 -0.03 -0.02 -0.04 2.34 2.26 3hq8A1 ALA 313 H 0.02 0.70 0.02 -0.55 8.40 8.59 3hq8A1 ALA 313 HA 0.02 -0.06 0.17 -0.75 4.34 3.72 3hq8A1 ALA 313 HB3 0.02 0.01 0.11 -0.04 1.41 1.51 3hq8A1 ILE 314 H 0.05 0.58 0.05 -0.55 8.25 8.38 3hq8A1 ILE 314 HA 0.15 -0.01 0.50 -0.75 4.18 4.07 3hq8A1 ILE 314 HB 0.07 0.15 0.14 -0.04 1.89 2.21 3hq8A1 ILE 314 HG12 0.20 0.04 -0.01 -0.04 1.49 1.68 3hq8A1 ILE 314 HG13 0.07 -0.09 0.10 -0.04 1.21 1.25 3hq8A1 ILE 314 HG23 0.16 0.01 -0.15 -0.04 0.93 0.90 3hq8A1 ILE 314 HD13 0.04 0.01 -0.24 -0.04 0.88 0.65 3hq8A1 ALA 315 H 0.04 0.29 -0.31 -0.55 8.40 7.87 3hq8A1 ALA 315 HA -0.02 0.00 0.29 -0.75 4.34 3.86 3hq8A1 ALA 315 HB3 -0.01 0.04 0.05 -0.04 1.41 1.44 3hq8A1 ALA 316 H 0.03 0.46 -0.57 -0.55 8.40 7.77 3hq8A1 ALA 316 HA -0.01 -0.02 0.42 -0.75 4.34 3.98 3hq8A1 ALA 316 HB3 0.03 0.02 0.01 -0.04 1.41 1.42 3hq8A1 PHE 317 H 0.13 0.41 0.16 -0.55 8.34 8.50 3hq8A1 PHE 317 HA -0.13 -0.10 0.43 -0.75 4.62 4.07 3hq8A1 PHE 317 HB2 -0.12 0.10 0.14 -0.04 3.15 3.23 3hq8A1 PHE 317 HB3 -0.11 0.16 0.11 -0.04 3.06 3.18 3hq8A1 PHE 317 HD2 -0.25 -0.02 -0.11 -0.04 7.28 6.86 3hq8A1 PHE 317 HE2 -1.48 0.02 -0.10 -0.04 7.38 5.78 3hq8A1 PHE 317 HZ -1.55 0.05 -0.09 -0.04 7.32 5.69 3hq8A1 LEU 318 H -0.09 0.52 -0.44 -0.55 8.37 7.81 3hq8A1 LEU 318 HA -0.68 0.06 0.40 -0.75 4.35 3.38 3hq8A1 LEU 318 HB2 -0.13 0.11 0.10 -0.04 1.64 1.67 3hq8A1 LEU 318 HB3 -0.20 -0.04 -0.01 -0.04 1.64 1.34 3hq8A1 LEU 318 HG -0.01 0.02 -0.20 -0.04 1.64 1.40 3hq8A1 LEU 318 HD13 -0.08 -0.00 -0.07 -0.04 0.93 0.73 3hq8A1 LEU 318 HD23 -0.34 0.01 -0.08 -0.04 0.89 0.44 3hq8A1 GLY 319 H -0.13 0.56 -0.11 -0.55 8.43 8.20 3hq8A1 GLY 319 HA2 -0.09 -0.07 0.41 -0.51 4.01 3.76 3hq8A1 GLY 319 HA3 -0.07 0.04 0.37 -0.51 4.01 3.84 3hq8A1 SER 320 H -0.25 0.37 -0.49 -0.55 8.46 7.54 3hq8A1 SER 320 HA -0.06 0.07 0.49 -0.75 4.49 4.23 3hq8A1 SER 320 HB2 0.02 -0.11 0.04 -0.04 3.95 3.85 3hq8A1 SER 320 HB3 -0.05 -0.09 0.08 -0.04 3.93 3.82 3hq8A1 LEU 321 H -0.31 0.55 -0.46 -0.55 8.37 7.61 3hq8A1 LEU 321 HA -0.14 0.04 0.60 -0.75 4.35 4.09 3hq8A1 LEU 321 HB2 -0.32 0.21 0.20 -0.04 1.64 1.69 3hq8A1 LEU 321 HB3 -0.24 -0.14 0.24 -0.04 1.64 1.46 3hq8A1 LEU 321 HG -1.01 0.08 -0.04 -0.04 1.64 0.63 3hq8A1 LEU 321 HD13 -0.64 0.00 -0.11 -0.04 0.93 0.13 3hq8A1 LEU 321 HD23 -0.75 -0.02 -0.13 -0.04 0.89 -0.05 3hq8A1 THR 322 H -0.07 0.29 -0.42 -0.55 8.28 7.54 3hq8A1 THR 322 HA -0.03 0.06 0.91 -0.75 4.39 4.58 3hq8A1 THR 322 HB -0.02 0.06 0.22 -0.04 4.32 4.54 3hq8A1 THR 322 HG23 0.01 0.03 -0.02 -0.04 1.22 1.20 3hq8A1 GLY 323 H -0.01 0.14 0.10 -0.55 8.43 8.12 3hq8A1 GLY 323 HA2 0.01 0.04 0.42 -0.51 4.01 3.96 3hq8A1 GLY 323 HA3 0.01 0.22 0.21 -0.51 4.01 3.94 3hq8A1 LYS 324 H 0.01 0.54 -0.05 -0.55 8.42 8.36 3hq8A1 LYS 324 HA 0.01 -0.00 0.49 -0.75 4.32 4.06 3hq8A1 LYS 324 HB2 0.01 0.07 0.06 -0.04 1.87 1.97 3hq8A1 LYS 324 HB3 0.01 0.03 0.06 -0.04 1.79 1.84 3hq8A1 LYS 324 HG2 0.01 0.01 -0.04 -0.04 1.46 1.40 3hq8A1 LYS 324 HG3 0.01 -0.02 0.02 -0.04 1.46 1.43 3hq8A1 LYS 324 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.59 3hq8A1 LYS 324 HD3 0.01 -0.05 -0.02 -0.04 1.68 1.58 3hq8A1 LYS 324 HE2 0.01 0.01 -0.09 -0.04 2.99 2.88 3hq8A1 LYS 324 HE3 0.01 -0.02 -0.08 -0.04 2.99 2.86 3hq8A1 GLN 325 H 0.01 0.06 0.18 -0.55 8.47 8.18 3hq8A1 GLN 325 HA 0.01 0.08 0.23 -0.75 4.36 3.92 3hq8A1 GLN 325 HB2 0.02 -0.06 0.05 -0.04 2.15 2.12 3hq8A1 GLN 325 HB3 0.02 0.09 0.08 -0.04 2.02 2.17 3hq8A1 GLN 325 HG2 0.02 0.01 0.12 -0.04 2.40 2.52 3hq8A1 GLN 325 HG3 0.03 -0.03 0.05 -0.04 2.39 2.40 3hq8A1 GLN 325 HE21 0.01 -0.09 -0.09 -0.04 6.97 6.76 3hq8A1 GLN 325 HE22 0.01 0.43 -0.09 -0.04 7.69 8.00 3hq8A1 PRO 326 HA -0.00 0.06 0.48 -0.51 4.44 4.46 3hq8A1 PRO 326 HB2 0.02 -0.06 0.06 -0.04 2.28 2.26 3hq8A1 PRO 326 HB3 -0.03 0.03 -0.03 -0.04 2.02 1.95 3hq8A1 PRO 326 HG2 -0.06 -0.02 0.01 -0.04 2.03 1.92 3hq8A1 PRO 326 HG3 -0.06 0.18 0.05 -0.04 2.03 2.16 3hq8A1 PRO 326 HD2 0.00 0.08 0.16 -0.04 3.68 3.88 3hq8A1 PRO 326 HD3 -0.01 0.20 0.07 -0.04 3.65 3.86 3hq8A1 LYS 327 H 0.01 0.18 0.15 -0.55 8.42 8.21 3hq8A1 LYS 327 HA 0.04 0.13 0.84 -0.75 4.32 4.57 3hq8A1 LYS 327 HB2 0.02 0.03 0.16 -0.04 1.87 2.04 3hq8A1 LYS 327 HB3 0.02 -0.05 0.07 -0.04 1.79 1.80 3hq8A1 LYS 327 HG2 0.02 -0.01 -0.00 -0.04 1.46 1.42 3hq8A1 LYS 327 HG3 0.02 -0.05 -0.02 -0.04 1.46 1.36 3hq8A1 LYS 327 HD2 0.03 -0.01 0.05 -0.04 1.69 1.72 3hq8A1 LYS 327 HD3 0.03 0.12 -0.23 -0.04 1.68 1.56 3hq8A1 LYS 327 HE2 0.02 -0.06 -0.03 -0.04 2.99 2.88 3hq8A1 LYS 327 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.93 3hq8A1 VAL 328 H 0.06 0.27 0.05 -0.55 8.24 8.07 3hq8A1 VAL 328 HA 0.06 0.18 0.97 -0.75 4.13 4.59 3hq8A1 VAL 328 HB 0.12 -0.03 -0.06 -0.04 2.12 2.12 3hq8A1 VAL 328 HG13 0.14 0.01 -0.22 -0.04 0.97 0.86 3hq8A1 VAL 328 HG23 0.14 0.03 -0.38 -0.04 0.95 0.69 3hq8A1 VAL 329 H 0.00 0.18 0.08 -0.55 8.24 7.95 3hq8A1 VAL 329 HA 0.01 0.07 0.70 -0.75 4.13 4.15 3hq8A1 VAL 329 HB -0.03 -0.02 0.07 -0.04 2.12 2.10 3hq8A1 VAL 329 HG13 -0.01 0.05 -0.13 -0.04 0.97 0.84 3hq8A1 VAL 329 HG23 0.00 0.00 -0.03 -0.04 0.95 0.88 3hq8A1 TYR 330 H 0.07 0.10 0.10 -0.55 8.29 8.01 3hq8A1 TYR 330 HA -0.47 0.08 0.28 -0.75 4.56 3.70 3hq8A1 TYR 330 HB2 -0.12 -0.02 0.13 -0.04 3.06 3.00 3hq8A1 TYR 330 HB3 -0.11 -0.04 0.06 -0.04 2.98 2.85 3hq8A1 TYR 330 HD2 -0.11 0.08 -0.10 -0.04 7.15 6.98 3hq8A1 TYR 330 HE2 0.06 -0.01 0.00 -0.04 6.85 6.87 3hq8A1 PRO 331 HA -0.10 0.05 0.30 -0.51 4.44 4.18 3hq8A1 PRO 331 HB2 -0.08 -0.01 -0.12 -0.04 2.28 2.02 3hq8A1 PRO 331 HB3 -0.18 0.01 0.00 -0.04 2.02 1.81 3hq8A1 PRO 331 HG2 -0.26 0.05 -0.02 -0.04 2.03 1.75 3hq8A1 PRO 331 HG3 -0.30 0.08 -0.35 -0.04 2.03 1.41 3hq8A1 PRO 331 HD2 -1.57 0.06 0.13 -0.04 3.68 2.26 3hq8A1 PRO 331 HD3 -1.03 0.16 0.09 -0.04 3.65 2.83 3hq8A1 ILE 332 H -0.03 0.13 0.08 -0.55 8.25 7.88 3hq8A1 ILE 332 HA 0.03 0.16 0.83 -0.75 4.18 4.44 3hq8A1 ILE 332 HB -0.02 -0.05 0.18 -0.04 1.89 1.96 3hq8A1 ILE 332 HG12 -0.00 0.04 -0.05 -0.04 1.49 1.44 3hq8A1 ILE 332 HG13 -0.01 -0.05 -0.00 -0.04 1.21 1.11 3hq8A1 ILE 332 HG23 -0.02 -0.00 -0.09 -0.04 0.93 0.79 3hq8A1 ILE 332 HD13 0.01 0.03 -0.09 -0.04 0.88 0.79 3hq8A1 MET 333 H 0.03 0.23 0.02 -0.55 8.47 8.20 3hq8A1 MET 333 HA -0.06 0.09 0.32 -0.75 4.52 4.12 3hq8A1 MET 333 HB2 0.05 -0.01 0.03 -0.04 2.15 2.18 3hq8A1 MET 333 HB3 0.03 0.06 -0.02 -0.04 2.03 2.06 3hq8A1 MET 333 HG2 0.09 -0.05 -0.07 -0.04 2.63 2.56 3hq8A1 MET 333 HG3 0.03 -0.05 -0.26 -0.04 2.56 2.24 3hq8A1 MET 333 HE3 0.17 -0.01 0.01 -0.04 2.10 2.24 3hq8A1 PRO 334 HA -0.10 0.12 0.45 -0.51 4.44 4.40 3hq8A1 PRO 334 HB2 -0.18 0.02 -0.03 -0.04 2.28 2.04 3hq8A1 PRO 334 HB3 -0.19 0.01 0.02 -0.04 2.02 1.82 3hq8A1 PRO 334 HG2 -0.70 0.06 -0.06 -0.04 2.03 1.28 3hq8A1 PRO 334 HG3 -0.77 -0.01 -0.07 -0.04 2.03 1.13 3hq8A1 PRO 334 HD2 -0.48 0.10 0.10 -0.04 3.68 3.36 3hq8A1 PRO 334 HD3 -0.40 0.12 0.14 -0.04 3.65 3.47 3hq8A1 ALA 335 H -0.06 0.04 0.14 -0.55 8.40 7.97 3hq8A1 ALA 335 HA -0.02 0.09 0.35 -0.75 4.34 4.00 3hq8A1 ALA 335 HB3 -0.01 0.01 0.09 -0.04 1.41 1.45 3hq8A1 SER 336 H 0.01 0.08 0.15 -0.55 8.46 8.15 3hq8A1 SER 336 HA 0.02 0.09 0.52 -0.75 4.49 4.37 3hq8A1 SER 336 HB2 0.04 -0.06 0.05 -0.04 3.95 3.94 3hq8A1 SER 336 HB3 0.05 0.10 0.02 -0.04 3.93 4.06 3hq8A1 THR 337 H 0.03 0.21 0.10 -0.55 8.28 8.08 3hq8A1 THR 337 HA 0.02 0.17 0.88 -0.75 4.39 4.70 3hq8A1 THR 337 HB 0.02 -0.14 0.19 -0.04 4.32 4.35 3hq8A1 THR 337 HG23 0.01 0.01 0.04 -0.04 1.22 1.24 3hq8A1 ASP 338 H 0.02 0.13 0.14 -0.55 8.40 8.15 3hq8A1 ASP 338 HA 0.02 0.09 0.36 -0.75 4.63 4.35 3hq8A1 ASP 338 HB2 0.02 -0.04 0.15 -0.04 2.71 2.80 3hq8A1 ASP 338 HB3 0.02 0.03 0.05 -0.04 2.70 2.76 3hq8A1 ALA 339 H 0.02 -0.02 -0.45 -0.55 8.40 7.41 3hq8A1 ALA 339 HA 0.03 0.14 0.62 -0.75 4.34 4.37 3hq8A1 ALA 339 HB3 0.02 -0.00 0.11 -0.04 1.41 1.50 3hq8A1 THR 340 H 0.04 0.47 -0.33 -0.55 8.28 7.91 3hq8A1 THR 340 HA 0.06 0.19 0.90 -0.75 4.39 4.78 3hq8A1 THR 340 HB 0.07 0.02 0.06 -0.04 4.32 4.42 3hq8A1 THR 340 HG23 0.10 0.04 -0.04 -0.04 1.22 1.28 3hq8A1 PRO 341 HA 0.05 -0.02 0.48 -0.51 4.44 4.44 3hq8A1 PRO 341 HB2 0.10 0.09 0.02 -0.04 2.28 2.44 3hq8A1 PRO 341 HB3 0.04 -0.03 0.07 -0.04 2.02 2.06 3hq8A1 PRO 341 HG2 0.06 0.02 0.04 -0.04 2.03 2.10 3hq8A1 PRO 341 HG3 0.04 -0.01 -0.01 -0.04 2.03 2.01 3hq8A1 PRO 341 HD2 0.10 0.07 0.18 -0.04 3.68 3.99 3hq8A1 PRO 341 HD3 0.06 0.22 0.12 -0.04 3.65 4.01 3hq8A1 ARG 342 H 0.02 0.00 0.17 -0.55 8.46 8.10 3hq8A1 ARG 342 HA 0.03 0.14 0.51 -0.75 4.34 4.27 3hq8A1 ARG 342 HB2 -0.00 -0.09 0.12 -0.04 1.90 1.89 3hq8A1 ARG 342 HB3 -0.02 0.06 0.08 -0.04 1.80 1.88 3hq8A1 ARG 342 HG2 0.04 0.06 0.02 -0.04 1.67 1.74 3hq8A1 ARG 342 HG3 0.02 0.01 0.07 -0.04 1.67 1.74 3hq8A1 ARG 342 HD2 0.01 -0.04 0.04 -0.04 3.22 3.18 3hq8A1 ARG 342 HD3 0.01 -0.00 0.04 -0.04 3.22 3.23 3hq8A1 PRO 343 HA -0.58 0.29 0.47 -0.51 4.44 4.11 3hq8A1 PRO 343 HB2 -0.08 -0.15 0.13 -0.04 2.28 2.14 3hq8A1 PRO 343 HB3 -0.15 0.45 0.12 -0.04 2.02 2.40 3hq8A1 PRO 343 HG2 0.00 -0.05 0.11 -0.04 2.03 2.05 3hq8A1 PRO 343 HG3 -0.12 0.10 0.08 -0.04 2.03 2.05 3hq8A1 PRO 343 HD2 -0.04 0.00 0.21 -0.04 3.68 3.82 3hq8A1 PRO 343 HD3 -0.00 0.16 0.20 -0.04 3.65 3.97 3hq8A1 ARG 344 H -0.11 0.62 0.10 -0.55 8.46 8.52 3hq8A1 ARG 344 HA -0.01 0.08 0.76 -0.75 4.34 4.42 3hq8A1 ARG 344 HB2 -0.01 -0.06 0.19 -0.04 1.90 1.98 3hq8A1 ARG 344 HB3 0.00 -0.03 0.07 -0.04 1.80 1.80 3hq8A1 ARG 344 HG2 -0.03 0.01 -0.09 -0.04 1.67 1.52 3hq8A1 ARG 344 HG3 -0.04 0.18 0.06 -0.04 1.67 1.82 3hq8A1 ARG 344 HD2 -0.01 -0.04 0.03 -0.04 3.22 3.15 3hq8A1 ARG 344 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.15 3hq8A1 LEU 345 H 0.02 0.19 -0.14 -0.55 8.37 7.90 3hq8A1 LEU 345 HA 0.16 0.14 0.51 -0.75 4.35 4.41 3hq8A1 LEU 345 HB2 -0.01 -0.01 0.04 -0.04 1.64 1.63 3hq8A1 LEU 345 HB3 0.03 0.04 -0.05 -0.04 1.64 1.62 3hq8A1 LEU 345 HG 0.01 0.01 0.03 -0.04 1.64 1.65 3hq8A1 LEU 345 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.89 3hq8A1 LEU 345 HD23 0.00 0.02 -0.03 -0.04 0.89 0.85