============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. HIS 3 0.900 -2.277 49.014 53.920 -99.200 -91.000 TYR 10 0.840 -23.969 50.336 35.561 -99.200 -91.000 TYR 15 0.840 -13.795 52.672 36.264 -99.200 -91.000 TYR 16 0.840 -19.766 50.693 42.186 -99.200 -91.000 PHE 28 1.000 -23.121 53.474 54.322 -99.200 -91.000 TRP 40 1.040 -21.272 62.868 49.594 -99.200 -91.000 TRP6 40 1.020 -23.051 61.512 48.831 -99.200 -91.000 PHE 52 1.000 -37.380 53.189 47.967 -99.200 -91.000 HIS 54 0.900 -28.432 54.898 45.473 -99.200 -91.000 TYR 57 0.840 -23.767 56.907 60.083 -99.200 -91.000 HIS 59 0.900 -27.352 59.715 63.735 -99.200 -91.000 TYR 65 0.840 -23.781 59.814 65.882 -99.200 -91.000 PHE 72 1.000 -20.855 68.055 53.164 -99.200 -91.000 TYR 76 0.840 -19.827 66.196 44.643 -99.200 -91.000 TYR 84 0.840 -26.624 65.209 60.542 -99.200 -91.000 PHE 102 1.000 -19.947 59.657 58.543 -99.200 -91.000 PHE 113 1.000 -25.486 62.754 43.944 -99.200 -91.000 PHE 115 1.000 -30.872 58.021 35.571 -99.200 -91.000 PHE 118 1.000 -22.415 57.538 42.795 -99.200 -91.000 TYR 126 0.840 -2.790 68.563 47.140 -99.200 -91.000 PHE 138 1.000 -3.292 59.448 51.104 -99.200 -91.000 TYR 139 0.840 -4.647 65.949 53.423 -99.200 -91.000 PHE 152 1.000 -4.509 59.197 46.438 -99.200 -91.000 PHE 154 1.000 -7.973 55.821 42.192 -99.200 -91.000 TYR 155 0.840 -5.594 48.337 35.811 -99.200 -91.000 PHE 171 1.000 -6.823 54.166 49.287 -99.200 -91.000 PHE 179 1.000 3.826 50.788 37.317 -99.200 -91.000 TRP 185 1.040 7.941 60.478 39.344 -99.200 -91.000 TRP6 185 1.020 6.136 59.708 40.666 -99.200 -91.000 TYR 193 0.840 -10.153 71.251 41.145 -99.200 -91.000 TRP 194 1.040 -4.604 64.716 44.014 -99.200 -91.000 TRP6 194 1.020 -2.413 64.497 44.851 -99.200 -91.000 PHE 198 1.000 -4.575 70.521 28.196 -99.200 -91.000 TYR 207 0.840 0.583 70.205 20.155 -99.200 -91.000 HIS 213 0.900 -4.975 77.056 28.467 -99.200 -91.000 TRP 244 1.040 -31.719 62.310 17.494 -99.200 -91.000 TRP6 244 1.020 -32.143 60.558 19.013 -99.200 -91.000 TYR 248 0.840 -20.096 68.684 20.780 -99.200 -91.000 PHE 263 1.000 -5.461 64.394 26.382 -99.200 -91.000 PHE 265 1.000 -1.935 65.715 30.924 -99.200 -91.000 TYR 268 0.840 8.182 64.566 30.644 -99.200 -91.000 PHE 270 1.000 1.883 61.747 29.841 -99.200 -91.000 TYR 275 0.840 -12.109 51.477 18.361 -99.200 -91.000 TYR 277 0.840 -10.380 60.447 19.865 -99.200 -91.000 PHE 294 1.000 -14.159 73.907 35.517 -99.200 -91.000 PHE 308 1.000 -4.534 60.878 30.239 -99.200 -91.000 TYR 312 0.840 -1.298 57.261 29.286 -99.200 -91.000 TYR 313 0.840 -0.787 52.035 38.642 -99.200 -91.000 TYR 316 0.840 -3.987 60.536 41.507 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fq8A1 GLY 0 HA2 -0.03 -0.08 0.17 -0.51 4.01 3.56 1fq8A1 GLY 0 HA3 -0.04 -0.02 0.19 -0.51 4.01 3.64 1fq8A1 GLY 1 H -0.01 -0.01 -0.02 -0.55 8.43 7.84 1fq8A1 GLY 1 HA2 0.05 0.17 0.22 -0.51 4.01 3.94 1fq8A1 GLY 1 HA3 0.04 -0.15 0.02 -0.51 4.01 3.42 1fq8A1 HIS 2 H 0.21 0.32 0.09 -0.55 8.41 8.49 1fq8A1 HIS 2 HA 0.07 0.11 0.72 -0.75 4.63 4.78 1fq8A1 HIS 2 HB2 0.21 0.01 0.30 -0.04 3.26 3.75 1fq8A1 HIS 2 HB3 0.12 -0.05 0.07 -0.04 3.20 3.30 1fq8A1 HIS 2 HD2 0.12 0.21 0.21 -0.04 6.97 7.46 1fq8A1 HIS 2 HE1 0.03 -0.00 0.01 -0.04 7.75 7.74 1fq8A1 ASP 3 H 0.06 0.19 0.10 -0.55 8.40 8.20 1fq8A1 ASP 3 HA 0.04 0.30 0.96 -0.75 4.63 5.18 1fq8A1 ASP 3 HB2 0.02 -0.01 0.06 -0.04 2.71 2.74 1fq8A1 ASP 3 HB3 0.01 0.06 -0.01 -0.04 2.70 2.72 1fq8A1 VAL 4 H 0.01 0.60 0.36 -0.55 8.24 8.66 1fq8A1 VAL 4 HA 0.07 0.19 0.90 -0.75 4.13 4.54 1fq8A1 VAL 4 HB 0.08 0.06 0.21 -0.04 2.12 2.43 1fq8A1 VAL 4 HG13 0.24 0.00 -0.20 -0.04 0.97 0.97 1fq8A1 VAL 4 HG23 0.08 0.00 -0.10 -0.04 0.95 0.88 1fq8A1 PRO 5 HA 0.03 0.29 1.32 -0.51 4.44 5.56 1fq8A1 PRO 5 HB2 0.02 0.11 0.01 -0.04 2.28 2.38 1fq8A1 PRO 5 HB3 0.03 0.05 0.15 -0.04 2.02 2.20 1fq8A1 PRO 5 HG2 0.03 -0.02 0.15 -0.04 2.03 2.14 1fq8A1 PRO 5 HG3 0.02 0.03 0.06 -0.04 2.03 2.11 1fq8A1 PRO 5 HD2 0.04 0.09 0.20 -0.04 3.68 3.97 1fq8A1 PRO 5 HD3 0.03 0.15 -0.25 -0.04 3.65 3.54 1fq8A1 LEU 6 H 0.05 0.56 0.01 -0.55 8.37 8.45 1fq8A1 LEU 6 HA 0.02 0.15 0.61 -0.75 4.35 4.38 1fq8A1 LEU 6 HB2 0.11 -0.25 -0.23 -0.04 1.64 1.23 1fq8A1 LEU 6 HB3 0.20 0.11 -0.30 -0.04 1.64 1.61 1fq8A1 LEU 6 HG 0.04 -0.11 -0.21 -0.04 1.64 1.32 1fq8A1 LEU 6 HD13 0.18 0.01 -0.08 -0.04 0.93 1.00 1fq8A1 LEU 6 HD23 0.04 -0.01 -0.45 -0.04 0.89 0.43 1fq8A1 THR 7 H -0.20 0.55 0.31 -0.55 8.28 8.40 1fq8A1 THR 7 HA -0.10 0.13 0.74 -0.75 4.39 4.41 1fq8A1 THR 7 HB -0.88 0.05 0.20 -0.04 4.32 3.64 1fq8A1 THR 7 HG23 -0.16 -0.01 -0.16 -0.04 1.22 0.85 1fq8A1 ASN 8 H -0.09 0.22 0.15 -0.55 8.53 8.26 1fq8A1 ASN 8 HA -0.42 0.35 1.10 -0.75 4.76 5.04 1fq8A1 ASN 8 HB2 -0.25 0.18 -0.06 -0.04 2.88 2.71 1fq8A1 ASN 8 HB3 -0.08 -0.01 0.10 -0.04 2.79 2.75 1fq8A1 ASN 8 HD21 -0.06 -0.13 -0.10 -0.04 7.03 6.69 1fq8A1 ASN 8 HD22 0.05 0.07 -0.30 -0.04 7.74 7.52 1fq8A1 TYR 9 H -0.04 0.75 0.27 -0.55 8.29 8.72 1fq8A1 TYR 9 HA -0.00 0.23 1.11 -0.75 4.56 5.14 1fq8A1 TYR 9 HB2 0.23 0.04 -0.01 -0.04 3.06 3.28 1fq8A1 TYR 9 HB3 0.13 -0.04 0.20 -0.04 2.98 3.24 1fq8A1 TYR 9 HD2 0.09 -0.01 0.02 -0.04 7.15 7.21 1fq8A1 TYR 9 HE2 0.07 0.01 -0.01 -0.04 6.85 6.88 1fq8A1 LEU 10 H -0.21 0.28 0.08 -0.55 8.37 7.96 1fq8A1 LEU 10 HA -0.18 0.04 0.35 -0.75 4.35 3.81 1fq8A1 LEU 10 HB2 -0.56 0.07 -0.22 -0.04 1.64 0.89 1fq8A1 LEU 10 HB3 -0.22 0.04 0.22 -0.04 1.64 1.63 1fq8A1 LEU 10 HG -0.23 0.01 0.06 -0.04 1.64 1.43 1fq8A1 LEU 10 HD13 -0.23 -0.00 0.11 -0.04 0.93 0.77 1fq8A1 LEU 10 HD23 -0.91 0.01 -0.03 -0.04 0.89 -0.08 1fq8A1 ASN 11 H -0.17 0.08 -0.25 -0.55 8.53 7.65 1fq8A1 ASN 11 HA -0.11 0.04 0.22 -0.75 4.76 4.16 1fq8A1 ASN 11 HB2 -0.02 0.10 -0.15 -0.04 2.88 2.77 1fq8A1 ASN 11 HB3 0.04 0.08 0.19 -0.04 2.79 3.05 1fq8A1 ASN 11 HD21 0.02 -0.25 0.15 -0.04 7.03 6.91 1fq8A1 ASN 11 HD22 0.03 0.15 0.09 -0.04 7.74 7.97 1fq8A1 ALA 12 H -0.09 0.39 -0.51 -0.55 8.40 7.65 1fq8A1 ALA 12 HA 0.06 0.19 0.92 -0.75 4.34 4.76 1fq8A1 ALA 12 HB3 0.05 0.00 0.01 -0.04 1.41 1.43 1fq8A1 GLN 13 H -0.06 0.20 0.08 -0.55 8.47 8.15 1fq8A1 GLN 13 HA 0.17 0.17 0.78 -0.75 4.36 4.71 1fq8A1 GLN 13 HB2 0.35 -0.06 0.07 -0.04 2.15 2.46 1fq8A1 GLN 13 HB3 0.36 -0.00 -0.12 -0.04 2.02 2.21 1fq8A1 GLN 13 HG2 0.28 0.04 -0.10 -0.04 2.40 2.58 1fq8A1 GLN 13 HG3 0.24 -0.04 -0.46 -0.04 2.39 2.09 1fq8A1 GLN 13 HE21 0.22 0.17 0.00 -0.04 6.97 7.32 1fq8A1 GLN 13 HE22 0.32 0.00 -0.09 -0.04 7.69 7.88 1fq8A1 TYR 14 H 0.29 0.22 0.11 -0.55 8.29 8.37 1fq8A1 TYR 14 HA -0.04 0.52 1.21 -0.75 4.56 5.49 1fq8A1 TYR 14 HB2 0.03 -0.03 0.11 -0.04 3.06 3.14 1fq8A1 TYR 14 HB3 0.01 0.01 -0.01 -0.04 2.98 2.94 1fq8A1 TYR 14 HD2 0.00 0.06 -0.15 -0.04 7.15 7.01 1fq8A1 TYR 14 HE2 -0.02 0.08 -0.10 -0.04 6.85 6.78 1fq8A1 TYR 15 H -0.64 0.49 0.36 -0.55 8.29 7.95 1fq8A1 TYR 15 HA 0.07 0.15 1.02 -0.75 4.56 5.05 1fq8A1 TYR 15 HB2 0.07 0.01 -0.01 -0.04 3.06 3.08 1fq8A1 TYR 15 HB3 0.07 -0.05 -0.31 -0.04 2.98 2.64 1fq8A1 TYR 15 HD2 0.10 -0.03 -0.33 -0.04 7.15 6.85 1fq8A1 TYR 15 HE2 0.07 -0.01 -0.13 -0.04 6.85 6.75 1fq8A1 THR 16 H 0.16 0.35 0.34 -0.55 8.28 8.59 1fq8A1 THR 16 HA 0.06 0.25 0.96 -0.75 4.39 4.90 1fq8A1 THR 16 HB 0.06 0.02 -0.08 -0.04 4.32 4.28 1fq8A1 THR 16 HG23 0.06 -0.02 0.22 -0.04 1.22 1.44 1fq8A1 ASP 17 H 0.07 0.17 0.25 -0.55 8.40 8.34 1fq8A1 ASP 17 HA 0.09 0.38 1.35 -0.75 4.63 5.70 1fq8A1 ASP 17 HB2 0.06 -0.06 0.16 -0.04 2.71 2.83 1fq8A1 ASP 17 HB3 0.05 0.02 0.03 -0.04 2.70 2.77 1fq8A1 ILE 18 H 0.07 0.62 0.42 -0.55 8.25 8.81 1fq8A1 ILE 18 HA -0.00 0.23 1.06 -0.75 4.18 4.72 1fq8A1 ILE 18 HB -0.08 0.06 -0.01 -0.04 1.89 1.82 1fq8A1 ILE 18 HG12 -0.03 -0.00 -0.13 -0.04 1.49 1.29 1fq8A1 ILE 18 HG13 -0.00 -0.05 -0.35 -0.04 1.21 0.76 1fq8A1 ILE 18 HG23 -0.05 -0.03 -0.25 -0.04 0.93 0.55 1fq8A1 ILE 18 HD13 -0.27 -0.00 -0.26 -0.04 0.88 0.30 1fq8A1 THR 19 H -0.00 0.45 0.38 -0.55 8.28 8.55 1fq8A1 THR 19 HA 0.12 0.33 1.39 -0.75 4.39 5.47 1fq8A1 THR 19 HB 0.06 -0.12 0.09 -0.04 4.32 4.31 1fq8A1 THR 19 HG23 0.03 -0.00 -0.14 -0.04 1.22 1.07 1fq8A1 LEU 20 H 0.20 0.55 0.36 -0.55 8.37 8.93 1fq8A1 LEU 20 HA -0.09 0.31 1.16 -0.75 4.35 4.97 1fq8A1 LEU 20 HB2 -0.29 0.04 -0.07 -0.04 1.64 1.28 1fq8A1 LEU 20 HB3 -0.12 -0.05 -0.10 -0.04 1.64 1.32 1fq8A1 LEU 20 HG -1.00 -0.05 -0.18 -0.04 1.64 0.36 1fq8A1 LEU 20 HD13 -0.25 0.06 -0.07 -0.04 0.93 0.64 1fq8A1 LEU 20 HD23 -1.21 -0.01 -0.26 -0.04 0.89 -0.63 1fq8A1 GLY 21 H 0.16 -0.28 0.18 -0.55 8.43 7.95 1fq8A1 GLY 21 HA2 0.16 0.39 1.47 -0.51 4.01 5.53 1fq8A1 GLY 21 HA3 0.22 -0.05 0.30 -0.51 4.01 3.97 1fq8A1 THR 22 H 0.13 0.05 0.12 -0.55 8.28 8.03 1fq8A1 THR 22 HA 0.06 0.22 0.90 -0.75 4.39 4.83 1fq8A1 THR 22 HB 0.08 -0.29 0.25 -0.04 4.32 4.32 1fq8A1 THR 22 HG23 0.04 0.04 -0.06 -0.04 1.22 1.20 1fq8A1 PRO 23 HA 0.04 0.09 0.36 -0.51 4.44 4.42 1fq8A1 PRO 23 HB2 0.03 0.11 0.04 -0.04 2.28 2.42 1fq8A1 PRO 23 HB3 0.03 -0.01 0.13 -0.04 2.02 2.12 1fq8A1 PRO 23 HG2 0.02 0.05 0.08 -0.04 2.03 2.15 1fq8A1 PRO 23 HG3 0.02 0.00 0.12 -0.04 2.03 2.14 1fq8A1 PRO 23 HD2 0.04 0.22 0.20 -0.04 3.68 4.10 1fq8A1 PRO 23 HD3 0.04 0.09 0.52 -0.04 3.65 4.26 1fq8A1 PRO 24 HA 0.08 0.06 0.37 -0.51 4.44 4.44 1fq8A1 PRO 24 HB2 0.03 -0.01 -0.19 -0.04 2.28 2.07 1fq8A1 PRO 24 HB3 0.04 -0.00 -0.02 -0.04 2.02 2.00 1fq8A1 PRO 24 HG2 0.02 0.02 0.02 -0.04 2.03 2.06 1fq8A1 PRO 24 HG3 0.03 0.07 0.05 -0.04 2.03 2.14 1fq8A1 PRO 24 HD2 0.03 0.07 0.14 -0.04 3.68 3.88 1fq8A1 PRO 24 HD3 0.03 0.10 0.20 -0.04 3.65 3.95 1fq8A1 GLN 25 H 0.15 -0.24 0.32 -0.55 8.47 8.16 1fq8A1 GLN 25 HA 0.01 0.25 0.82 -0.75 4.36 4.68 1fq8A1 GLN 25 HB2 0.33 -0.07 0.11 -0.04 2.15 2.49 1fq8A1 GLN 25 HB3 -0.03 0.10 0.17 -0.04 2.02 2.22 1fq8A1 GLN 25 HG2 0.04 0.14 -0.08 -0.04 2.40 2.46 1fq8A1 GLN 25 HG3 0.14 -0.03 -0.23 -0.04 2.39 2.23 1fq8A1 GLN 25 HE21 -0.19 0.21 0.07 -0.04 6.97 7.02 1fq8A1 GLN 25 HE22 0.04 0.07 -0.14 -0.04 7.69 7.62 1fq8A1 ASN 26 H -0.16 0.18 0.12 -0.55 8.53 8.12 1fq8A1 ASN 26 HA 0.08 0.24 1.09 -0.75 4.76 5.42 1fq8A1 ASN 26 HB2 -0.07 -0.03 0.09 -0.04 2.88 2.84 1fq8A1 ASN 26 HB3 -0.07 0.02 -0.10 -0.04 2.79 2.59 1fq8A1 ASN 26 HD21 0.03 -0.02 -0.08 -0.04 7.03 6.92 1fq8A1 ASN 26 HD22 0.03 0.02 -0.04 -0.04 7.74 7.71 1fq8A1 PHE 27 H 0.22 0.54 0.38 -0.55 8.34 8.92 1fq8A1 PHE 27 HA -0.03 0.17 0.85 -0.75 4.62 4.86 1fq8A1 PHE 27 HB2 -0.11 -0.04 -0.13 -0.04 3.15 2.83 1fq8A1 PHE 27 HB3 -0.08 -0.00 0.08 -0.04 3.06 3.01 1fq8A1 PHE 27 HD2 -0.06 0.05 -0.23 -0.04 7.28 7.00 1fq8A1 PHE 27 HE2 0.01 -0.03 -0.33 -0.04 7.38 7.00 1fq8A1 PHE 27 HZ 0.14 -0.09 -0.33 -0.04 7.32 7.00 1fq8A1 LYS 28 H 0.09 0.15 0.24 -0.55 8.42 8.35 1fq8A1 LYS 28 HA 0.13 0.46 1.08 -0.75 4.32 5.24 1fq8A1 LYS 28 HB2 -0.06 -0.07 0.27 -0.04 1.87 1.97 1fq8A1 LYS 28 HB3 0.20 0.04 0.08 -0.04 1.79 2.07 1fq8A1 LYS 28 HG2 0.11 0.00 -0.18 -0.04 1.46 1.35 1fq8A1 LYS 28 HG3 0.03 -0.01 0.01 -0.04 1.46 1.45 1fq8A1 LYS 28 HD2 0.09 0.06 -0.01 -0.04 1.69 1.80 1fq8A1 LYS 28 HD3 0.42 0.00 -0.06 -0.04 1.68 2.01 1fq8A1 LYS 28 HE2 0.13 -0.03 -0.13 -0.04 2.99 2.92 1fq8A1 LYS 28 HE3 0.11 -0.00 -0.06 -0.04 2.99 3.00 1fq8A1 VAL 29 H 0.09 0.51 0.30 -0.55 8.24 8.59 1fq8A1 VAL 29 HA -0.10 0.37 0.91 -0.75 4.13 4.56 1fq8A1 VAL 29 HB -0.19 -0.08 -0.19 -0.04 2.12 1.61 1fq8A1 VAL 29 HG13 -0.22 -0.03 -0.45 -0.04 0.97 0.23 1fq8A1 VAL 29 HG23 -0.05 0.00 -0.20 -0.04 0.95 0.66 1fq8A1 ILE 30 H -0.30 0.42 0.47 -0.55 8.25 8.30 1fq8A1 ILE 30 HA 0.01 0.30 1.04 -0.75 4.18 4.78 1fq8A1 ILE 30 HB -0.59 0.01 0.16 -0.04 1.89 1.42 1fq8A1 ILE 30 HG12 -0.04 0.05 0.06 -0.04 1.49 1.51 1fq8A1 ILE 30 HG13 0.03 0.02 -0.13 -0.04 1.21 1.08 1fq8A1 ILE 30 HG23 -0.22 -0.01 -0.14 -0.04 0.93 0.51 1fq8A1 ILE 30 HD13 -1.01 -0.01 -0.05 -0.04 0.88 -0.23 1fq8A1 LEU 31 H 0.07 0.28 0.12 -0.55 8.37 8.29 1fq8A1 LEU 31 HA -0.01 0.27 0.87 -0.75 4.35 4.72 1fq8A1 LEU 31 HB2 0.32 -0.01 0.16 -0.04 1.64 2.06 1fq8A1 LEU 31 HB3 0.18 0.03 -0.01 -0.04 1.64 1.79 1fq8A1 LEU 31 HG 0.11 0.01 -0.02 -0.04 1.64 1.70 1fq8A1 LEU 31 HD13 0.12 0.00 -0.07 -0.04 0.93 0.95 1fq8A1 LEU 31 HD23 0.05 -0.00 -0.18 -0.04 0.89 0.72 1fq8A1 ASP 32 H -0.06 0.45 0.01 -0.55 8.40 8.25 1fq8A1 ASP 32 HA -0.10 0.05 0.45 -0.75 4.63 4.28 1fq8A1 ASP 32 HB2 -0.10 0.13 -0.07 -0.04 2.71 2.63 1fq8A1 ASP 32 HB3 -0.01 0.02 0.05 -0.04 2.70 2.72 1fq8A1 THR 33 H -0.18 0.07 0.13 -0.55 8.28 7.76 1fq8A1 THR 33 HA 0.09 0.05 0.33 -0.75 4.39 4.11 1fq8A1 THR 33 HB 0.03 0.15 0.14 -0.04 4.32 4.61 1fq8A1 THR 33 HG23 -0.69 0.03 -0.03 -0.04 1.22 0.50 1fq8A1 GLY 34 H 0.08 -0.08 -0.57 -0.55 8.43 7.31 1fq8A1 GLY 34 HA2 0.30 0.37 0.94 -0.51 4.01 5.11 1fq8A1 GLY 34 HA3 0.18 -0.05 0.20 -0.51 4.01 3.83 1fq8A1 SER 35 H 0.16 0.13 -0.07 -0.55 8.46 8.14 1fq8A1 SER 35 HA 0.19 0.18 0.56 -0.75 4.49 4.66 1fq8A1 SER 35 HB2 0.17 -0.09 -0.01 -0.04 3.95 3.99 1fq8A1 SER 35 HB3 0.17 -0.02 -0.19 -0.04 3.93 3.85 1fq8A1 SER 36 H 0.13 0.17 0.04 -0.55 8.46 8.26 1fq8A1 SER 36 HA 0.10 0.13 0.79 -0.75 4.49 4.77 1fq8A1 SER 36 HB2 0.04 -0.04 -0.26 -0.04 3.95 3.65 1fq8A1 SER 36 HB3 0.04 0.05 -0.12 -0.04 3.93 3.86 1fq8A1 ASN 37 H 0.16 0.06 0.03 -0.55 8.53 8.24 1fq8A1 ASN 37 HA 0.08 0.27 0.83 -0.75 4.76 5.18 1fq8A1 ASN 37 HB2 0.34 -0.08 -0.00 -0.04 2.88 3.09 1fq8A1 ASN 37 HB3 0.20 0.14 -0.09 -0.04 2.79 3.00 1fq8A1 ASN 37 HD21 0.12 0.16 -0.05 -0.04 7.03 7.22 1fq8A1 ASN 37 HD22 0.07 0.08 0.03 -0.04 7.74 7.88 1fq8A1 LEU 38 H 0.02 0.24 0.17 -0.55 8.37 8.25 1fq8A1 LEU 38 HA -0.10 0.26 1.05 -0.75 4.35 4.81 1fq8A1 LEU 38 HB2 -0.06 -0.00 0.06 -0.04 1.64 1.59 1fq8A1 LEU 38 HB3 0.00 0.07 0.12 -0.04 1.64 1.79 1fq8A1 LEU 38 HG -0.17 -0.07 -0.32 -0.04 1.64 1.04 1fq8A1 LEU 38 HD13 -0.29 -0.03 -0.06 -0.04 0.93 0.52 1fq8A1 LEU 38 HD23 -0.17 0.02 -0.15 -0.04 0.89 0.55 1fq8A1 TRP 39 H -0.31 0.45 0.24 -0.55 7.97 7.80 1fq8A1 TRP 39 HA -0.18 -0.02 0.43 -0.75 4.62 4.09 1fq8A1 TRP 39 HB2 -0.12 0.15 0.16 -0.04 3.23 3.37 1fq8A1 TRP 39 HB3 -0.18 0.12 -0.18 -0.04 3.23 2.94 1fq8A1 TRP 39 HD1 0.21 -0.01 -0.30 -0.04 7.22 7.07 1fq8A1 TRP 39 HE1 0.37 -0.02 -0.16 -0.04 10.20 10.35 1fq8A1 TRP 39 HE3 -0.12 0.08 -0.47 -0.04 7.59 7.05 1fq8A1 TRP 39 HZ2 -0.32 -0.00 -0.15 -0.04 7.44 6.93 1fq8A1 TRP 39 HZ3 -0.15 0.24 -0.02 -0.04 7.13 7.16 1fq8A1 TRP 39 HH2 -0.49 0.10 -0.11 -0.04 7.19 6.65 1fq8A1 VAL 40 H 0.26 0.45 0.25 -0.55 8.24 8.65 1fq8A1 VAL 40 HA 0.13 0.17 0.40 -0.75 4.13 4.08 1fq8A1 VAL 40 HB -0.33 0.17 -0.02 -0.04 2.12 1.91 1fq8A1 VAL 40 HG13 -0.78 -0.03 -0.34 -0.04 0.97 -0.22 1fq8A1 VAL 40 HG23 -0.64 -0.02 -0.25 -0.04 0.95 -0.00 1fq8A1 PRO 41 HA 0.09 -0.03 0.67 -0.51 4.44 4.66 1fq8A1 PRO 41 HB2 0.13 0.17 0.03 -0.04 2.28 2.57 1fq8A1 PRO 41 HB3 0.13 -0.08 0.07 -0.04 2.02 2.10 1fq8A1 PRO 41 HG2 0.24 0.34 0.16 -0.04 2.03 2.72 1fq8A1 PRO 41 HG3 0.18 0.07 -0.02 -0.04 2.03 2.22 1fq8A1 PRO 41 HD2 0.24 0.01 0.12 -0.04 3.68 4.01 1fq8A1 PRO 41 HD3 0.42 0.31 0.12 -0.04 3.65 4.46 1fq8A1 SER 42 H 0.05 0.61 0.32 -0.55 8.46 8.89 1fq8A1 SER 42 HA 0.13 0.11 0.81 -0.75 4.49 4.79 1fq8A1 SER 42 HB2 -0.02 0.06 -0.24 -0.04 3.95 3.71 1fq8A1 SER 42 HB3 0.04 -0.07 -0.02 -0.04 3.93 3.83 1fq8A1 ASN 43 H -0.03 0.16 0.22 -0.55 8.53 8.34 1fq8A1 ASN 43 HA 0.02 0.24 0.64 -0.75 4.76 4.91 1fq8A1 ASN 43 HB2 -0.02 0.04 -0.03 -0.04 2.88 2.83 1fq8A1 ASN 43 HB3 -0.03 0.05 0.01 -0.04 2.79 2.77 1fq8A1 ASN 43 HD21 -0.19 -0.17 0.05 -0.04 7.03 6.67 1fq8A1 ASN 43 HD22 -0.09 0.07 -0.07 -0.04 7.74 7.61 1fq8A1 GLU 44 H 0.03 -0.02 -0.02 -0.55 8.60 8.05 1fq8A1 GLU 44 HA 0.04 0.12 0.40 -0.75 4.29 4.10 1fq8A1 GLU 44 HB2 0.09 0.02 0.06 -0.04 2.09 2.22 1fq8A1 GLU 44 HB3 0.08 0.03 0.14 -0.04 1.99 2.19 1fq8A1 GLU 44 HG2 0.05 -0.08 0.12 -0.04 2.34 2.39 1fq8A1 GLU 44 HG3 0.11 -0.02 0.08 -0.04 2.34 2.46 1fq8A1 CYS 45 H 0.05 0.26 -0.80 -0.55 8.50 7.46 1fq8A1 CYS 45 HA 0.04 0.25 1.19 -0.75 4.58 5.31 1fq8A1 CYS 45 HB2 0.02 0.01 -0.07 -0.04 2.97 2.89 1fq8A1 CYS 45 HB3 0.05 0.11 0.07 -0.04 2.97 3.15 1fq8A1 GLY 46 H 0.04 0.16 0.24 -0.55 8.43 8.33 1fq8A1 GLY 46 HA2 0.06 0.19 0.57 -0.51 4.01 4.32 1fq8A1 GLY 46 HA3 0.04 -0.01 0.29 -0.51 4.01 3.82 1fq8A1 SER 47 H 0.05 -0.01 0.04 -0.55 8.46 7.99 1fq8A1 SER 47 HA 0.04 0.06 0.43 -0.75 4.49 4.28 1fq8A1 SER 47 HB2 0.08 -0.09 -0.03 -0.04 3.95 3.86 1fq8A1 SER 47 HB3 0.07 0.22 0.01 -0.04 3.93 4.19 1fq8A1 LEU 48 H 0.05 0.12 0.20 -0.55 8.37 8.20 1fq8A1 LEU 48 HA 0.07 0.13 0.35 -0.75 4.35 4.14 1fq8A1 LEU 48 HB2 0.01 0.02 0.16 -0.04 1.64 1.79 1fq8A1 LEU 48 HB3 0.05 -0.02 0.16 -0.04 1.64 1.80 1fq8A1 LEU 48 HG 0.03 0.03 -0.15 -0.04 1.64 1.51 1fq8A1 LEU 48 HD13 0.04 0.01 0.07 -0.04 0.93 1.01 1fq8A1 LEU 48 HD23 -0.02 0.00 0.00 -0.04 0.89 0.83 1fq8A1 ALA 49 H 0.13 0.09 -0.18 -0.55 8.40 7.90 1fq8A1 ALA 49 HA 0.22 0.16 0.35 -0.75 4.34 4.31 1fq8A1 ALA 49 HB3 0.22 0.01 -0.08 -0.04 1.41 1.51 1fq8A1 CYS 50 H 0.13 0.02 -0.28 -0.55 8.50 7.83 1fq8A1 CYS 50 HA 0.16 0.10 0.33 -0.75 4.58 4.42 1fq8A1 CYS 50 HB2 0.10 0.18 -0.16 -0.04 2.97 3.05 1fq8A1 CYS 50 HB3 0.09 0.09 0.06 -0.04 2.97 3.17 1fq8A1 PHE 51 H 0.22 0.15 -0.33 -0.55 8.34 7.83 1fq8A1 PHE 51 HA 0.00 0.11 0.56 -0.75 4.62 4.54 1fq8A1 PHE 51 HB2 -0.00 -0.03 0.03 -0.04 3.15 3.11 1fq8A1 PHE 51 HB3 -0.01 -0.03 0.07 -0.04 3.06 3.05 1fq8A1 PHE 51 HD2 -0.03 0.04 -0.10 -0.04 7.28 7.14 1fq8A1 PHE 51 HE2 -0.04 -0.04 -0.03 -0.04 7.38 7.23 1fq8A1 PHE 51 HZ -0.03 -0.05 -0.02 -0.04 7.32 7.18 1fq8A1 LEU 52 H 0.11 0.35 -0.32 -0.55 8.37 7.96 1fq8A1 LEU 52 HA -0.33 0.05 0.62 -0.75 4.35 3.94 1fq8A1 LEU 52 HB2 -0.16 0.06 0.19 -0.04 1.64 1.69 1fq8A1 LEU 52 HB3 -0.48 -0.00 0.17 -0.04 1.64 1.28 1fq8A1 LEU 52 HG 0.23 -0.06 -0.05 -0.04 1.64 1.73 1fq8A1 LEU 52 HD13 -0.05 -0.03 -0.02 -0.04 0.93 0.79 1fq8A1 LEU 52 HD23 -0.07 -0.01 0.02 -0.04 0.89 0.78 1fq8A1 HIS 53 H 0.04 0.31 -0.32 -0.55 8.41 7.90 1fq8A1 HIS 53 HA -0.12 0.11 0.86 -0.75 4.63 4.73 1fq8A1 HIS 53 HB2 0.00 0.02 -0.07 -0.04 3.26 3.18 1fq8A1 HIS 53 HB3 -0.06 -0.17 0.04 -0.04 3.20 2.97 1fq8A1 HIS 53 HD2 -0.18 -0.13 -0.37 -0.04 6.97 6.25 1fq8A1 HIS 53 HE1 -0.04 -0.15 0.02 -0.04 7.75 7.54 1fq8A1 SER 54 H -0.00 0.05 0.14 -0.55 8.46 8.10 1fq8A1 SER 54 HA -0.12 -0.01 0.39 -0.75 4.49 4.00 1fq8A1 SER 54 HB2 -0.16 -0.11 0.19 -0.04 3.95 3.83 1fq8A1 SER 54 HB3 -0.57 0.08 0.03 -0.04 3.93 3.43 1fq8A1 LYS 55 H -0.05 0.06 0.17 -0.55 8.42 8.05 1fq8A1 LYS 55 HA 0.24 0.30 0.85 -0.75 4.32 4.95 1fq8A1 LYS 55 HB2 0.03 -0.09 -0.04 -0.04 1.87 1.72 1fq8A1 LYS 55 HB3 0.08 -0.18 -0.55 -0.04 1.79 1.11 1fq8A1 LYS 55 HG2 0.09 0.14 -0.08 -0.04 1.46 1.57 1fq8A1 LYS 55 HG3 0.08 0.13 -0.35 -0.04 1.46 1.28 1fq8A1 LYS 55 HD2 0.05 -0.05 0.08 -0.04 1.69 1.73 1fq8A1 LYS 55 HD3 0.06 0.26 0.03 -0.04 1.68 1.98 1fq8A1 LYS 55 HE2 -0.01 -0.20 0.03 -0.04 2.99 2.77 1fq8A1 LYS 55 HE3 0.00 -0.06 0.03 -0.04 2.99 2.92 1fq8A1 TYR 56 H 0.29 0.43 0.15 -0.55 8.29 8.61 1fq8A1 TYR 56 HA 0.30 0.15 0.73 -0.75 4.56 4.98 1fq8A1 TYR 56 HB2 0.04 0.07 -0.09 -0.04 3.06 3.04 1fq8A1 TYR 56 HB3 0.05 -0.04 0.14 -0.04 2.98 3.08 1fq8A1 TYR 56 HD2 0.12 -0.01 -0.13 -0.04 7.15 7.09 1fq8A1 TYR 56 HE2 0.09 -0.02 -0.18 -0.04 6.85 6.70 1fq8A1 ASP 57 H -0.12 0.26 0.06 -0.55 8.40 8.05 1fq8A1 ASP 57 HA -0.38 0.09 0.69 -0.75 4.63 4.29 1fq8A1 ASP 57 HB2 -0.11 0.11 0.06 -0.04 2.71 2.73 1fq8A1 ASP 57 HB3 -0.14 -0.03 0.10 -0.04 2.70 2.59 1fq8A1 HIS 58 H -1.14 0.20 0.15 -0.55 8.41 7.07 1fq8A1 HIS 58 HA -0.74 0.15 0.58 -0.75 4.63 3.87 1fq8A1 HIS 58 HB2 -2.38 0.03 0.07 -0.04 3.26 0.94 1fq8A1 HIS 58 HB3 -0.94 0.03 0.07 -0.04 3.20 2.32 1fq8A1 HIS 58 HD2 -0.06 0.02 -0.01 -0.04 6.97 6.87 1fq8A1 HIS 58 HE1 0.25 0.02 0.05 -0.04 7.75 8.03 1fq8A1 GLU 59 H -0.02 0.04 -0.12 -0.55 8.60 7.95 1fq8A1 GLU 59 HA 0.19 0.16 0.43 -0.75 4.29 4.32 1fq8A1 GLU 59 HB2 0.06 0.07 0.07 -0.04 2.09 2.25 1fq8A1 GLU 59 HB3 0.16 0.03 0.10 -0.04 1.99 2.24 1fq8A1 GLU 59 HG2 0.07 -0.13 0.10 -0.04 2.34 2.34 1fq8A1 GLU 59 HG3 -0.05 0.01 -0.04 -0.04 2.34 2.22 1fq8A1 ALA 60 H -0.06 0.18 -1.01 -0.55 8.40 6.96 1fq8A1 ALA 60 HA 0.02 0.22 0.85 -0.75 4.34 4.68 1fq8A1 ALA 60 HB3 -0.02 0.00 0.01 -0.04 1.41 1.36 1fq8A1 SER 61 H 0.07 0.43 -0.07 -0.55 8.46 8.34 1fq8A1 SER 61 HA 0.09 0.45 0.94 -0.75 4.49 5.21 1fq8A1 SER 61 HB2 0.15 0.04 0.07 -0.04 3.95 4.17 1fq8A1 SER 61 HB3 0.20 0.14 0.30 -0.04 3.93 4.52 1fq8A1 SER 62 H 0.08 0.77 0.38 -0.55 8.46 9.13 1fq8A1 SER 62 HA 0.06 0.06 0.36 -0.75 4.49 4.22 1fq8A1 SER 62 HB2 0.06 -0.11 0.14 -0.04 3.95 3.99 1fq8A1 SER 62 HB3 0.04 0.01 0.04 -0.04 3.93 3.98 1fq8A1 SER 63 H 0.11 0.01 -0.12 -0.55 8.46 7.91 1fq8A1 SER 63 HA 0.16 -0.15 0.28 -0.75 4.49 4.03 1fq8A1 SER 63 HB2 0.09 -0.05 0.05 -0.04 3.95 4.00 1fq8A1 SER 63 HB3 0.06 0.08 -0.02 -0.04 3.93 4.02 1fq8A1 TYR 64 H 0.29 0.07 -0.17 -0.55 8.29 7.93 1fq8A1 TYR 64 HA 0.14 0.12 0.46 -0.75 4.56 4.53 1fq8A1 TYR 64 HB2 0.13 0.04 0.28 -0.04 3.06 3.48 1fq8A1 TYR 64 HB3 0.06 0.13 0.11 -0.04 2.98 3.23 1fq8A1 TYR 64 HD2 0.05 0.14 0.05 -0.04 7.15 7.35 1fq8A1 TYR 64 HE2 -0.32 -0.07 -0.06 -0.04 6.85 6.36 1fq8A1 LYS 65 H 0.27 0.16 0.15 -0.55 8.42 8.45 1fq8A1 LYS 65 HA -0.35 0.11 0.70 -0.75 4.32 4.02 1fq8A1 LYS 65 HB2 -0.06 0.19 0.02 -0.04 1.87 1.98 1fq8A1 LYS 65 HB3 -0.02 -0.14 0.11 -0.04 1.79 1.70 1fq8A1 LYS 65 HG2 -0.05 -0.04 0.01 -0.04 1.46 1.34 1fq8A1 LYS 65 HG3 -0.08 0.07 -0.09 -0.04 1.46 1.31 1fq8A1 LYS 65 HD2 -0.15 -0.03 0.08 -0.04 1.69 1.55 1fq8A1 LYS 65 HD3 -0.07 -0.01 0.03 -0.04 1.68 1.59 1fq8A1 LYS 65 HE2 -0.07 0.00 -0.02 -0.04 2.99 2.87 1fq8A1 LYS 65 HE3 -0.10 0.01 -0.03 -0.04 2.99 2.83 1fq8A1 ALA 66 H -0.70 0.16 0.04 -0.55 8.40 7.35 1fq8A1 ALA 66 HA -0.08 -0.06 0.41 -0.75 4.34 3.86 1fq8A1 ALA 66 HB3 -0.22 0.02 0.02 -0.04 1.41 1.19 1fq8A1 ASN 67 H 0.01 0.04 0.11 -0.55 8.53 8.15 1fq8A1 ASN 67 HA -0.04 0.15 0.56 -0.75 4.76 4.69 1fq8A1 ASN 67 HB2 -0.02 0.20 -0.17 -0.04 2.88 2.85 1fq8A1 ASN 67 HB3 0.02 -0.10 -0.25 -0.04 2.79 2.42 1fq8A1 ASN 67 HD21 -0.01 0.01 0.01 -0.04 7.03 7.00 1fq8A1 ASN 67 HD22 -0.02 0.08 -0.01 -0.04 7.74 7.75 1fq8A1 GLY 68 H 0.11 0.55 0.14 -0.55 8.43 8.69 1fq8A1 GLY 68 HA2 -0.11 0.03 0.38 -0.51 4.01 3.79 1fq8A1 GLY 68 HA3 -0.10 0.10 0.47 -0.51 4.01 3.97 1fq8A1 THR 69 H 0.05 0.01 -0.32 -0.55 8.28 7.48 1fq8A1 THR 69 HA 0.04 0.07 0.41 -0.75 4.39 4.16 1fq8A1 THR 69 HB 0.07 -0.08 0.05 -0.04 4.32 4.32 1fq8A1 THR 69 HG23 0.05 0.06 0.08 -0.04 1.22 1.37 1fq8A1 GLU 70 H 0.06 0.06 0.23 -0.55 8.60 8.40 1fq8A1 GLU 70 HA 0.13 0.16 0.69 -0.75 4.29 4.52 1fq8A1 GLU 70 HB2 0.04 -0.03 0.22 -0.04 2.09 2.28 1fq8A1 GLU 70 HB3 0.03 -0.03 -0.02 -0.04 1.99 1.93 1fq8A1 GLU 70 HG2 0.03 -0.01 0.06 -0.04 2.34 2.39 1fq8A1 GLU 70 HG3 0.06 0.05 0.10 -0.04 2.34 2.51 1fq8A1 PHE 71 H 0.17 0.61 0.35 -0.55 8.34 8.91 1fq8A1 PHE 71 HA -0.01 0.16 0.83 -0.75 4.62 4.85 1fq8A1 PHE 71 HB2 0.01 0.03 -0.36 -0.04 3.15 2.78 1fq8A1 PHE 71 HB3 -0.04 -0.18 -0.43 -0.04 3.06 2.36 1fq8A1 PHE 71 HD2 -0.08 -0.01 -0.27 -0.04 7.28 6.88 1fq8A1 PHE 71 HE2 -0.11 -0.01 -0.21 -0.04 7.38 7.01 1fq8A1 PHE 71 HZ 0.08 -0.03 -0.20 -0.04 7.32 7.13 1fq8A1 ALA 72 H -0.64 0.25 0.06 -0.55 8.40 7.52 1fq8A1 ALA 72 HA -0.50 0.18 0.88 -0.75 4.34 4.15 1fq8A1 ALA 72 HB3 -0.19 0.02 0.01 -0.04 1.41 1.21 1fq8A1 ILE 73 H -0.45 0.39 0.17 -0.55 8.25 7.82 1fq8A1 ILE 73 HA -0.31 0.18 0.87 -0.75 4.18 4.17 1fq8A1 ILE 73 HB -0.42 -0.03 -0.21 -0.04 1.89 1.20 1fq8A1 ILE 73 HG12 -0.66 0.02 -0.20 -0.04 1.49 0.62 1fq8A1 ILE 73 HG13 -0.23 0.07 0.04 -0.04 1.21 1.05 1fq8A1 ILE 73 HG23 -0.12 -0.01 -0.20 -0.04 0.93 0.56 1fq8A1 ILE 73 HD13 0.14 -0.02 -0.10 -0.04 0.88 0.87 1fq8A1 GLN 74 H -0.24 0.28 0.11 -0.55 8.47 8.08 1fq8A1 GLN 74 HA -0.04 0.11 0.93 -0.75 4.36 4.61 1fq8A1 GLN 74 HB2 -0.01 0.11 -0.01 -0.04 2.15 2.20 1fq8A1 GLN 74 HB3 -0.02 -0.03 0.03 -0.04 2.02 1.97 1fq8A1 GLN 74 HG2 -0.06 0.02 -0.08 -0.04 2.40 2.24 1fq8A1 GLN 74 HG3 -0.12 -0.16 -0.12 -0.04 2.39 1.95 1fq8A1 GLN 74 HE21 -0.03 0.02 0.02 -0.04 6.97 6.94 1fq8A1 GLN 74 HE22 -0.07 0.01 0.01 -0.04 7.69 7.59 1fq8A1 TYR 75 H 0.17 0.82 0.19 -0.55 8.29 8.92 1fq8A1 TYR 75 HA 0.14 0.09 0.50 -0.75 4.56 4.54 1fq8A1 TYR 75 HB2 0.19 0.23 -0.24 -0.04 3.06 3.19 1fq8A1 TYR 75 HB3 0.16 -0.20 0.04 -0.04 2.98 2.94 1fq8A1 TYR 75 HD2 0.30 0.05 -0.19 -0.04 7.15 7.27 1fq8A1 TYR 75 HE2 0.36 -0.03 -0.17 -0.04 6.85 6.97 1fq8A1 GLY 76 H 0.29 0.11 0.06 -0.55 8.43 8.34 1fq8A1 GLY 76 HA2 0.15 0.14 0.40 -0.51 4.01 4.19 1fq8A1 GLY 76 HA3 0.16 0.01 0.27 -0.51 4.01 3.93 1fq8A1 THR 77 H 0.18 0.07 -0.20 -0.55 8.28 7.77 1fq8A1 THR 77 HA 0.06 0.17 0.71 -0.75 4.39 4.58 1fq8A1 THR 77 HB -0.01 -0.02 0.04 -0.04 4.32 4.30 1fq8A1 THR 77 HG23 0.04 0.01 -0.09 -0.04 1.22 1.14 1fq8A1 GLY 78 H 0.10 0.17 -0.12 -0.55 8.43 8.04 1fq8A1 GLY 78 HA2 0.11 -0.03 0.37 -0.51 4.01 3.95 1fq8A1 GLY 78 HA3 0.11 0.26 0.85 -0.51 4.01 4.72 1fq8A1 SER 79 H 0.27 0.24 0.21 -0.55 8.46 8.63 1fq8A1 SER 79 HA 0.10 0.26 0.91 -0.75 4.49 5.00 1fq8A1 SER 79 HB2 0.03 0.02 0.09 -0.04 3.95 4.05 1fq8A1 SER 79 HB3 0.08 -0.10 0.06 -0.04 3.93 3.94 1fq8A1 LEU 80 H -0.09 0.67 0.42 -0.55 8.37 8.82 1fq8A1 LEU 80 HA -0.10 0.22 0.59 -0.75 4.35 4.31 1fq8A1 LEU 80 HB2 -0.39 -0.03 0.27 -0.04 1.64 1.45 1fq8A1 LEU 80 HB3 -0.41 0.09 0.13 -0.04 1.64 1.41 1fq8A1 LEU 80 HG -0.40 -0.05 -0.21 -0.04 1.64 0.94 1fq8A1 LEU 80 HD13 -2.28 0.00 -0.15 -0.04 0.93 -1.55 1fq8A1 LEU 80 HD23 -0.13 0.01 -0.25 -0.04 0.89 0.48 1fq8A1 GLU 81 H -0.15 0.36 0.34 -0.55 8.60 8.61 1fq8A1 GLU 81 HA -0.11 0.40 0.91 -0.75 4.29 4.73 1fq8A1 GLU 81 HB2 -0.05 -0.06 0.05 -0.04 2.09 2.00 1fq8A1 GLU 81 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.93 1fq8A1 GLU 81 HG2 -0.04 0.04 0.10 -0.04 2.34 2.40 1fq8A1 GLU 81 HG3 -0.09 0.09 0.19 -0.04 2.34 2.49 1fq8A1 GLY 82 H 0.12 0.64 0.34 -0.55 8.43 8.99 1fq8A1 GLY 82 HA2 0.00 -0.03 0.72 -0.51 4.01 4.19 1fq8A1 GLY 82 HA3 -0.05 0.24 0.40 -0.51 4.01 4.09 1fq8A1 TYR 83 H -0.41 0.40 0.25 -0.55 8.29 7.99 1fq8A1 TYR 83 HA 0.11 0.27 0.73 -0.75 4.56 4.91 1fq8A1 TYR 83 HB2 0.05 -0.01 -0.07 -0.04 3.06 2.99 1fq8A1 TYR 83 HB3 0.06 0.03 -0.14 -0.04 2.98 2.89 1fq8A1 TYR 83 HD2 0.06 0.26 -0.19 -0.04 7.15 7.23 1fq8A1 TYR 83 HE2 0.15 -0.03 0.02 -0.04 6.85 6.95 1fq8A1 ILE 84 H 0.17 0.40 0.09 -0.55 8.25 8.35 1fq8A1 ILE 84 HA -0.09 0.28 0.55 -0.75 4.18 4.17 1fq8A1 ILE 84 HB 0.02 -0.16 0.12 -0.04 1.89 1.83 1fq8A1 ILE 84 HG12 -0.02 0.06 -0.03 -0.04 1.49 1.46 1fq8A1 ILE 84 HG13 -0.09 0.03 -0.13 -0.04 1.21 0.98 1fq8A1 ILE 84 HG23 -0.13 0.13 0.20 -0.04 0.93 1.10 1fq8A1 ILE 84 HD13 0.10 -0.00 -0.07 -0.04 0.88 0.87 1fq8A1 SER 85 H -0.31 0.49 0.40 -0.55 8.46 8.50 1fq8A1 SER 85 HA 0.09 0.01 0.45 -0.75 4.49 4.28 1fq8A1 SER 85 HB2 -0.53 -0.03 -0.09 -0.04 3.95 3.26 1fq8A1 SER 85 HB3 -0.01 0.01 0.10 -0.04 3.93 3.99 1fq8A1 GLN 86 H 0.24 0.08 0.13 -0.55 8.47 8.37 1fq8A1 GLN 86 HA -0.13 0.32 0.78 -0.75 4.36 4.57 1fq8A1 GLN 86 HB2 -0.06 0.07 0.12 -0.04 2.15 2.24 1fq8A1 GLN 86 HB3 -0.03 0.09 -0.09 -0.04 2.02 1.95 1fq8A1 GLN 86 HG2 0.02 0.03 -0.03 -0.04 2.40 2.38 1fq8A1 GLN 86 HG3 0.03 -0.15 0.06 -0.04 2.39 2.29 1fq8A1 GLN 86 HE21 -0.02 0.00 -0.03 -0.04 6.97 6.88 1fq8A1 GLN 86 HE22 -0.03 0.03 -0.06 -0.04 7.69 7.59 1fq8A1 ASP 87 H 0.08 0.26 0.17 -0.55 8.40 8.36 1fq8A1 ASP 87 HA 0.18 0.09 0.08 -0.75 4.63 4.22 1fq8A1 ASP 87 HB2 0.38 0.12 -0.54 -0.04 2.71 2.63 1fq8A1 ASP 87 HB3 0.35 0.14 -0.17 -0.04 2.70 2.99 1fq8A1 THR 88 H 0.13 0.14 0.14 -0.55 8.28 8.14 1fq8A1 THR 88 HA 0.05 0.17 1.22 -0.75 4.39 5.08 1fq8A1 THR 88 HB 0.06 -0.05 0.02 -0.04 4.32 4.31 1fq8A1 THR 88 HG23 0.02 0.02 -0.29 -0.04 1.22 0.93 1fq8A1 LEU 89 H 0.01 0.66 0.35 -0.55 8.37 8.84 1fq8A1 LEU 89 HA -0.04 0.35 1.04 -0.75 4.35 4.94 1fq8A1 LEU 89 HB2 -0.05 -0.02 -0.04 -0.04 1.64 1.49 1fq8A1 LEU 89 HB3 -0.03 0.01 0.11 -0.04 1.64 1.68 1fq8A1 LEU 89 HG -0.09 -0.01 -0.60 -0.04 1.64 0.90 1fq8A1 LEU 89 HD13 -0.14 0.03 -0.10 -0.04 0.93 0.69 1fq8A1 LEU 89 HD23 -0.10 -0.02 -0.13 -0.04 0.89 0.60 1fq8A1 SER 90 H -0.04 0.47 0.25 -0.55 8.46 8.60 1fq8A1 SER 90 HA -0.04 0.30 0.90 -0.75 4.49 4.89 1fq8A1 SER 90 HB2 -0.00 -0.01 -0.22 -0.04 3.95 3.68 1fq8A1 SER 90 HB3 -0.00 -0.12 0.09 -0.04 3.93 3.86 1fq8A1 ILE 91 H -0.08 0.64 0.07 -0.55 8.25 8.33 1fq8A1 ILE 91 HA -0.05 0.16 0.94 -0.75 4.18 4.47 1fq8A1 ILE 91 HB -0.20 -0.03 0.14 -0.04 1.89 1.76 1fq8A1 ILE 91 HG12 -0.14 -0.07 -0.39 -0.04 1.49 0.86 1fq8A1 ILE 91 HG13 -0.21 0.08 -0.11 -0.04 1.21 0.94 1fq8A1 ILE 91 HG23 -0.18 -0.01 -0.07 -0.04 0.93 0.63 1fq8A1 ILE 91 HD13 -0.32 -0.01 -0.13 -0.04 0.88 0.37 1fq8A1 GLY 92 H 0.01 0.22 0.07 -0.55 8.43 8.19 1fq8A1 GLY 92 HA2 0.04 0.03 0.38 -0.51 4.01 3.94 1fq8A1 GLY 92 HA3 0.05 0.02 0.43 -0.51 4.01 4.00 1fq8A1 ASP 93 H 0.07 0.12 0.27 -0.55 8.40 8.32 1fq8A1 ASP 93 HA 0.06 0.01 0.35 -0.75 4.63 4.29 1fq8A1 ASP 93 HB2 0.18 -0.03 0.14 -0.04 2.71 2.96 1fq8A1 ASP 93 HB3 0.17 0.05 -0.12 -0.04 2.70 2.75 1fq8A1 LEU 94 H -0.05 0.39 -0.06 -0.55 8.37 8.11 1fq8A1 LEU 94 HA -0.08 0.18 0.94 -0.75 4.35 4.62 1fq8A1 LEU 94 HB2 -0.17 -0.10 0.08 -0.04 1.64 1.41 1fq8A1 LEU 94 HB3 -0.16 0.12 -0.15 -0.04 1.64 1.41 1fq8A1 LEU 94 HG -0.62 -0.02 -0.03 -0.04 1.64 0.92 1fq8A1 LEU 94 HD13 -0.22 -0.02 -0.03 -0.04 0.93 0.62 1fq8A1 LEU 94 HD23 -0.27 0.03 -0.05 -0.04 0.89 0.56 1fq8A1 THR 95 H -0.04 0.15 0.16 -0.55 8.28 7.99 1fq8A1 THR 95 HA -0.03 0.13 0.77 -0.75 4.39 4.50 1fq8A1 THR 95 HB -0.01 0.00 0.06 -0.04 4.32 4.33 1fq8A1 THR 95 HG23 0.00 -0.01 -0.15 -0.04 1.22 1.02 1fq8A1 ILE 96 H -0.03 0.88 0.25 -0.55 8.25 8.79 1fq8A1 ILE 96 HA -0.04 0.00 0.56 -0.75 4.18 3.95 1fq8A1 ILE 96 HB -0.03 0.00 0.44 -0.04 1.89 2.25 1fq8A1 ILE 96 HG12 -0.02 -0.07 -0.19 -0.04 1.49 1.17 1fq8A1 ILE 96 HG13 -0.03 -0.02 -0.09 -0.04 1.21 1.03 1fq8A1 ILE 96 HG23 -0.09 0.02 -0.16 -0.04 0.93 0.66 1fq8A1 ILE 96 HD13 -0.13 -0.03 -0.23 -0.04 0.88 0.45 1fq8A1 PRO 97 HA 0.02 0.03 0.83 -0.51 4.44 4.81 1fq8A1 PRO 97 HB2 0.01 0.05 -0.08 -0.04 2.28 2.21 1fq8A1 PRO 97 HB3 0.02 -0.01 0.01 -0.04 2.02 2.00 1fq8A1 PRO 97 HG2 0.00 0.06 -0.04 -0.04 2.03 2.01 1fq8A1 PRO 97 HG3 0.00 -0.02 -0.19 -0.04 2.03 1.79 1fq8A1 PRO 97 HD2 -0.01 0.11 0.13 -0.04 3.68 3.87 1fq8A1 PRO 97 HD3 -0.02 0.16 0.05 -0.04 3.65 3.80 1fq8A1 LYS 98 H 0.04 0.14 0.07 -0.55 8.42 8.11 1fq8A1 LYS 98 HA 0.02 -0.03 0.32 -0.75 4.32 3.88 1fq8A1 LYS 98 HB2 0.00 0.66 0.35 -0.04 1.87 2.84 1fq8A1 LYS 98 HB3 0.00 -0.06 0.25 -0.04 1.79 1.94 1fq8A1 LYS 98 HG2 0.00 -0.01 -0.03 -0.04 1.46 1.39 1fq8A1 LYS 98 HG3 0.01 -0.11 -0.35 -0.04 1.46 0.97 1fq8A1 LYS 98 HD2 -0.00 0.06 -0.05 -0.04 1.69 1.66 1fq8A1 LYS 98 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.58 1fq8A1 LYS 98 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.88 1fq8A1 LYS 98 HE3 0.00 -0.04 -0.12 -0.04 2.99 2.80 1fq8A1 GLN 99 H 0.06 0.52 0.14 -0.55 8.47 8.64 1fq8A1 GLN 99 HA 0.02 0.22 0.85 -0.75 4.36 4.69 1fq8A1 GLN 99 HB2 0.02 0.03 -0.07 -0.04 2.15 2.09 1fq8A1 GLN 99 HB3 0.11 -0.05 0.00 -0.04 2.02 2.04 1fq8A1 GLN 99 HG2 -0.01 -0.08 -0.08 -0.04 2.40 2.20 1fq8A1 GLN 99 HG3 0.07 -0.01 -0.24 -0.04 2.39 2.16 1fq8A1 GLN 99 HE21 0.01 0.31 0.05 -0.04 6.97 7.30 1fq8A1 GLN 99 HE22 0.03 0.36 -0.05 -0.04 7.69 7.98 1fq8A1 ASP 100 H -0.01 0.16 0.10 -0.55 8.40 8.10 1fq8A1 ASP 100 HA -0.14 0.32 0.98 -0.75 4.63 5.04 1fq8A1 ASP 100 HB2 -0.05 -0.07 0.18 -0.04 2.71 2.73 1fq8A1 ASP 100 HB3 -0.11 -0.01 0.24 -0.04 2.70 2.79 1fq8A1 PHE 101 H -0.57 0.26 0.22 -0.55 8.34 7.70 1fq8A1 PHE 101 HA -0.14 0.16 0.51 -0.75 4.62 4.39 1fq8A1 PHE 101 HB2 -0.18 -0.08 -0.17 -0.04 3.15 2.68 1fq8A1 PHE 101 HB3 -0.15 0.08 -0.27 -0.04 3.06 2.67 1fq8A1 PHE 101 HD2 -0.20 0.07 -0.39 -0.04 7.28 6.72 1fq8A1 PHE 101 HE2 -0.36 -0.00 -0.35 -0.04 7.38 6.63 1fq8A1 PHE 101 HZ -1.44 -0.04 -0.25 -0.04 7.32 5.55 1fq8A1 ALA 102 H 0.18 0.28 0.04 -0.55 8.40 8.35 1fq8A1 ALA 102 HA -0.21 0.30 0.82 -0.75 4.34 4.49 1fq8A1 ALA 102 HB3 -0.72 -0.01 -0.21 -0.04 1.41 0.43 1fq8A1 GLU 103 H -0.29 0.50 0.15 -0.55 8.60 8.42 1fq8A1 GLU 103 HA 0.04 0.27 0.84 -0.75 4.29 4.68 1fq8A1 GLU 103 HB2 0.05 0.03 -0.04 -0.04 2.09 2.10 1fq8A1 GLU 103 HB3 0.24 -0.01 -0.05 -0.04 1.99 2.13 1fq8A1 GLU 103 HG2 -0.66 0.10 0.12 -0.04 2.34 1.86 1fq8A1 GLU 103 HG3 -0.39 -0.06 0.02 -0.04 2.34 1.87 1fq8A1 ALA 104 H 0.01 0.82 0.36 -0.55 8.40 9.03 1fq8A1 ALA 104 HA -0.14 0.03 0.50 -0.75 4.34 3.98 1fq8A1 ALA 104 HB3 -0.29 -0.01 -0.03 -0.04 1.41 1.04 1fq8A1 THR 105 H -0.05 0.53 0.62 -0.55 8.28 8.83 1fq8A1 THR 105 HA 0.02 0.07 0.74 -0.75 4.39 4.46 1fq8A1 THR 105 HB 0.06 0.03 0.07 -0.04 4.32 4.45 1fq8A1 THR 105 HG23 0.14 -0.01 -0.02 -0.04 1.22 1.29 1fq8A1 SER 106 H -0.05 0.49 0.34 -0.55 8.46 8.70 1fq8A1 SER 106 HA 0.00 0.10 1.01 -0.75 4.49 4.85 1fq8A1 SER 106 HB2 0.01 0.02 0.08 -0.04 3.95 4.02 1fq8A1 SER 106 HB3 0.00 0.01 -0.02 -0.04 3.93 3.88 1fq8A1 GLU 107 H 0.02 0.08 0.03 -0.55 8.60 8.18 1fq8A1 GLU 107 HA 0.00 0.31 0.98 -0.75 4.29 4.82 1fq8A1 GLU 107 HB2 0.05 -0.13 0.09 -0.04 2.09 2.06 1fq8A1 GLU 107 HB3 0.07 0.06 0.08 -0.04 1.99 2.15 1fq8A1 GLU 107 HG2 -0.41 0.08 -0.07 -0.04 2.34 1.90 1fq8A1 GLU 107 HG3 -0.15 -0.15 -0.61 -0.04 2.34 1.38 1fq8A1 PRO 108 HA 0.08 0.05 0.57 -0.51 4.44 4.63 1fq8A1 PRO 108 HB2 0.06 0.02 0.04 -0.04 2.28 2.36 1fq8A1 PRO 108 HB3 0.05 0.03 0.11 -0.04 2.02 2.16 1fq8A1 PRO 108 HG2 0.06 0.03 -0.03 -0.04 2.03 2.05 1fq8A1 PRO 108 HG3 0.04 0.04 -0.02 -0.04 2.03 2.05 1fq8A1 PRO 108 HD2 0.12 0.28 0.10 -0.04 3.68 4.14 1fq8A1 PRO 108 HD3 0.03 0.15 -0.18 -0.04 3.65 3.61 1fq8A1 GLY 109 H 0.07 0.09 0.19 -0.55 8.43 8.23 1fq8A1 GLY 109 HA2 0.07 0.06 0.37 -0.51 4.01 3.99 1fq8A1 GLY 109 HA3 0.08 0.06 0.53 -0.51 4.01 4.17 1fq8A1 LEU 110 H 0.09 0.10 0.19 -0.55 8.37 8.19 1fq8A1 LEU 110 HA 0.14 0.30 1.11 -0.75 4.35 5.13 1fq8A1 LEU 110 HB2 0.25 0.03 0.06 -0.04 1.64 1.93 1fq8A1 LEU 110 HB3 0.49 0.04 0.07 -0.04 1.64 2.21 1fq8A1 LEU 110 HG 0.23 0.07 -0.02 -0.04 1.64 1.88 1fq8A1 LEU 110 HD13 0.08 -0.05 -0.30 -0.04 0.93 0.62 1fq8A1 LEU 110 HD23 0.12 0.01 0.01 -0.04 0.89 0.98 1fq8A1 THR 111 H 0.01 0.02 0.07 -0.55 8.28 7.83 1fq8A1 THR 111 HA -0.02 0.08 0.29 -0.75 4.39 3.99 1fq8A1 THR 111 HB -0.98 0.03 -0.01 -0.04 4.32 3.33 1fq8A1 THR 111 HG23 -0.18 0.10 -0.12 -0.04 1.22 0.98 1fq8A1 PHE 112 H -0.22 0.11 -0.23 -0.55 8.34 7.44 1fq8A1 PHE 112 HA -0.05 0.12 0.51 -0.75 4.62 4.45 1fq8A1 PHE 112 HB2 0.08 -0.01 -0.09 -0.04 3.15 3.08 1fq8A1 PHE 112 HB3 -0.07 0.15 -0.00 -0.04 3.06 3.10 1fq8A1 PHE 112 HD2 0.37 0.06 -0.11 -0.04 7.28 7.56 1fq8A1 PHE 112 HE2 0.24 0.07 -0.07 -0.04 7.38 7.58 1fq8A1 PHE 112 HZ 0.38 -0.05 -0.24 -0.04 7.32 7.37 1fq8A1 ALA 113 H 0.15 0.11 -0.36 -0.55 8.40 7.76 1fq8A1 ALA 113 HA 0.17 0.11 0.45 -0.75 4.34 4.31 1fq8A1 ALA 113 HB3 -0.01 -0.02 0.11 -0.04 1.41 1.45 1fq8A1 PHE 114 H 0.16 0.34 -0.04 -0.55 8.34 8.25 1fq8A1 PHE 114 HA 0.02 0.00 0.29 -0.75 4.62 4.17 1fq8A1 PHE 114 HB2 0.02 0.09 -0.03 -0.04 3.15 3.19 1fq8A1 PHE 114 HB3 0.05 -0.04 -0.07 -0.04 3.06 2.96 1fq8A1 PHE 114 HD2 0.04 0.04 -0.08 -0.04 7.28 7.23 1fq8A1 PHE 114 HE2 0.04 -0.04 -0.03 -0.04 7.38 7.31 1fq8A1 PHE 114 HZ 0.03 -0.02 -0.03 -0.04 7.32 7.27 1fq8A1 GLY 115 H 0.02 -0.02 -0.96 -0.55 8.43 6.93 1fq8A1 GLY 115 HA2 -0.04 -0.08 0.44 -0.51 4.01 3.82 1fq8A1 GLY 115 HA3 -0.74 -0.01 0.29 -0.51 4.01 3.05 1fq8A1 LYS 116 H -0.13 0.00 0.13 -0.55 8.42 7.87 1fq8A1 LYS 116 HA -0.15 0.27 0.74 -0.75 4.32 4.43 1fq8A1 LYS 116 HB2 -0.21 -0.07 0.05 -0.04 1.87 1.60 1fq8A1 LYS 116 HB3 -0.40 -0.05 -0.03 -0.04 1.79 1.27 1fq8A1 LYS 116 HG2 -0.26 0.04 0.06 -0.04 1.46 1.25 1fq8A1 LYS 116 HG3 -0.44 0.09 -0.06 -0.04 1.46 1.02 1fq8A1 LYS 116 HD2 -1.35 -0.05 -0.01 -0.04 1.69 0.23 1fq8A1 LYS 116 HD3 -0.19 -0.03 -0.02 -0.04 1.68 1.39 1fq8A1 LYS 116 HE2 -0.49 -0.05 -0.00 -0.04 2.99 2.41 1fq8A1 LYS 116 HE3 -0.19 -0.01 0.00 -0.04 2.99 2.76 1fq8A1 PHE 117 H -0.71 0.02 -0.08 -0.55 8.34 7.02 1fq8A1 PHE 117 HA -0.38 0.08 0.65 -0.75 4.62 4.22 1fq8A1 PHE 117 HB2 -0.17 0.07 -0.14 -0.04 3.15 2.87 1fq8A1 PHE 117 HB3 -0.26 -0.04 -0.15 -0.04 3.06 2.57 1fq8A1 PHE 117 HD2 -0.12 -0.02 -0.25 -0.04 7.28 6.85 1fq8A1 PHE 117 HE2 0.21 -0.00 -0.12 -0.04 7.38 7.42 1fq8A1 PHE 117 HZ 0.23 -0.02 -0.13 -0.04 7.32 7.37 1fq8A1 ASP 118 H -0.00 0.45 0.34 -0.55 8.40 8.64 1fq8A1 ASP 118 HA -0.29 0.22 0.58 -0.75 4.63 4.38 1fq8A1 ASP 118 HB2 0.18 -0.04 0.13 -0.04 2.71 2.93 1fq8A1 ASP 118 HB3 0.15 0.14 0.14 -0.04 2.70 3.10 1fq8A1 GLY 119 H -0.10 0.33 0.16 -0.55 8.43 8.28 1fq8A1 GLY 119 HA2 -1.46 0.09 0.39 -0.51 4.01 2.51 1fq8A1 GLY 119 HA3 -1.17 0.21 0.34 -0.51 4.01 2.88 1fq8A1 ILE 120 H -1.82 0.29 0.17 -0.55 8.25 6.34 1fq8A1 ILE 120 HA -0.44 -0.06 1.03 -0.75 4.18 3.96 1fq8A1 ILE 120 HB -0.53 -0.01 -0.02 -0.04 1.89 1.28 1fq8A1 ILE 120 HG12 -0.47 0.04 -0.11 -0.04 1.49 0.91 1fq8A1 ILE 120 HG13 -0.52 -0.07 -0.45 -0.04 1.21 0.12 1fq8A1 ILE 120 HG23 -0.16 0.01 -0.24 -0.04 0.93 0.51 1fq8A1 ILE 120 HD13 -0.11 -0.00 -0.13 -0.04 0.88 0.60 1fq8A1 LEU 121 H -0.19 0.65 0.16 -0.55 8.37 8.43 1fq8A1 LEU 121 HA -0.15 0.18 1.07 -0.75 4.35 4.70 1fq8A1 LEU 121 HB2 -0.16 0.01 -0.02 -0.04 1.64 1.43 1fq8A1 LEU 121 HB3 -0.15 -0.06 -0.10 -0.04 1.64 1.29 1fq8A1 LEU 121 HG -0.06 -0.06 -0.09 -0.04 1.64 1.40 1fq8A1 LEU 121 HD13 -0.05 -0.01 -0.48 -0.04 0.93 0.35 1fq8A1 LEU 121 HD23 -0.12 -0.00 -0.13 -0.04 0.89 0.59 1fq8A1 GLY 122 H 0.01 0.51 -0.10 -0.55 8.43 8.30 1fq8A1 GLY 122 HA2 0.03 0.14 0.61 -0.51 4.01 4.27 1fq8A1 GLY 122 HA3 0.08 -0.11 -0.06 -0.51 4.01 3.41 1fq8A1 LEU 123 H 0.07 0.43 0.27 -0.55 8.37 8.59 1fq8A1 LEU 123 HA 0.02 0.08 0.62 -0.75 4.35 4.32 1fq8A1 LEU 123 HB2 -0.08 -0.09 -0.23 -0.04 1.64 1.20 1fq8A1 LEU 123 HB3 -0.53 -0.02 0.04 -0.04 1.64 1.09 1fq8A1 LEU 123 HG -0.08 0.09 -0.55 -0.04 1.64 1.06 1fq8A1 LEU 123 HD13 -0.17 -0.02 -0.20 -0.04 0.93 0.50 1fq8A1 LEU 123 HD23 -0.42 0.00 -0.09 -0.04 0.89 0.34 1fq8A1 GLY 124 H 0.18 0.43 0.06 -0.55 8.43 8.55 1fq8A1 GLY 124 HA2 0.37 0.11 0.41 -0.51 4.01 4.38 1fq8A1 GLY 124 HA3 0.19 0.06 0.03 -0.51 4.01 3.79 1fq8A1 TYR 125 H 0.11 0.21 -0.10 -0.55 8.29 7.96 1fq8A1 TYR 125 HA 0.13 0.08 0.27 -0.75 4.56 4.29 1fq8A1 TYR 125 HB2 -0.19 0.07 -0.19 -0.04 3.06 2.71 1fq8A1 TYR 125 HB3 -0.07 -0.09 -0.04 -0.04 2.98 2.73 1fq8A1 TYR 125 HD2 -0.45 0.01 -0.15 -0.04 7.15 6.52 1fq8A1 TYR 125 HE2 -0.97 0.02 -0.07 -0.04 6.85 5.79 1fq8A1 ASP 126 H 0.11 0.13 0.13 -0.55 8.40 8.23 1fq8A1 ASP 126 HA -0.26 0.18 0.37 -0.75 4.63 4.16 1fq8A1 ASP 126 HB2 -0.36 0.10 0.06 -0.04 2.71 2.47 1fq8A1 ASP 126 HB3 -1.35 0.03 0.14 -0.04 2.70 1.48 1fq8A1 THR 127 H 0.02 0.07 -0.13 -0.55 8.28 7.69 1fq8A1 THR 127 HA -0.04 0.05 0.31 -0.75 4.39 3.96 1fq8A1 THR 127 HB -0.05 0.01 -0.04 -0.04 4.32 4.21 1fq8A1 THR 127 HG23 -0.09 0.00 -0.10 -0.04 1.22 0.99 1fq8A1 ILE 128 H -0.04 0.35 -0.68 -0.55 8.25 7.32 1fq8A1 ILE 128 HA -0.07 0.15 0.72 -0.75 4.18 4.23 1fq8A1 ILE 128 HB -0.18 -0.01 -0.09 -0.04 1.89 1.57 1fq8A1 ILE 128 HG12 -0.06 -0.10 0.11 -0.04 1.49 1.40 1fq8A1 ILE 128 HG13 -0.18 -0.03 0.02 -0.04 1.21 0.98 1fq8A1 ILE 128 HG23 -0.10 0.08 -0.18 -0.04 0.93 0.69 1fq8A1 ILE 128 HD13 -0.17 0.05 -0.16 -0.04 0.88 0.56 1fq8A1 SER 129 H -0.04 0.45 0.02 -0.55 8.46 8.35 1fq8A1 SER 129 HA 0.04 -0.13 0.45 -0.75 4.49 4.10 1fq8A1 SER 129 HB2 -0.04 0.01 0.14 -0.04 3.95 4.03 1fq8A1 SER 129 HB3 -0.05 0.10 0.19 -0.04 3.93 4.14 1fq8A1 VAL 130 H 0.12 0.03 0.08 -0.55 8.24 7.92 1fq8A1 VAL 130 HA 0.03 0.08 0.43 -0.75 4.13 3.92 1fq8A1 VAL 130 HB 0.41 -0.05 0.04 -0.04 2.12 2.49 1fq8A1 VAL 130 HG13 -0.13 0.01 -0.10 -0.04 0.97 0.71 1fq8A1 VAL 130 HG23 -0.03 0.02 0.04 -0.04 0.95 0.94 1fq8A1 ASP 131 H 0.03 0.16 0.16 -0.55 8.40 8.20 1fq8A1 ASP 131 HA 0.03 0.03 0.32 -0.75 4.63 4.26 1fq8A1 ASP 131 HB2 0.14 0.10 -0.25 -0.04 2.71 2.65 1fq8A1 ASP 131 HB3 0.06 0.01 0.16 -0.04 2.70 2.89 1fq8A1 LYS 132 H 0.02 0.29 -0.62 -0.55 8.42 7.55 1fq8A1 LYS 132 HA -0.02 0.15 0.14 -0.75 4.32 3.84 1fq8A1 LYS 132 HB2 -0.02 -0.01 0.02 -0.04 1.87 1.83 1fq8A1 LYS 132 HB3 -0.03 -0.00 0.07 -0.04 1.79 1.78 1fq8A1 LYS 132 HG2 -0.02 0.14 -0.01 -0.04 1.46 1.53 1fq8A1 LYS 132 HG3 -0.01 -0.08 -0.14 -0.04 1.46 1.19 1fq8A1 LYS 132 HD2 -0.03 -0.01 -0.04 -0.04 1.69 1.57 1fq8A1 LYS 132 HD3 -0.03 0.02 -0.04 -0.04 1.68 1.59 1fq8A1 LYS 132 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.86 1fq8A1 LYS 132 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.90 1fq8A1 VAL 133 H 0.03 0.32 -0.43 -0.55 8.24 7.61 1fq8A1 VAL 133 HA -0.01 0.02 0.37 -0.75 4.13 3.76 1fq8A1 VAL 133 HB 0.01 -0.05 -0.01 -0.04 2.12 2.03 1fq8A1 VAL 133 HG13 -0.02 0.01 -0.13 -0.04 0.97 0.78 1fq8A1 VAL 133 HG23 -0.01 -0.01 -0.10 -0.04 0.95 0.79 1fq8A1 VAL 134 H -0.02 0.05 0.18 -0.55 8.24 7.89 1fq8A1 VAL 134 HA -0.11 0.13 0.61 -0.75 4.13 4.00 1fq8A1 VAL 134 HB -0.01 -0.05 0.21 -0.04 2.12 2.22 1fq8A1 VAL 134 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.84 1fq8A1 VAL 134 HG23 -0.03 0.01 0.06 -0.04 0.95 0.95 1fq8A1 PRO 135 HA 0.03 0.16 0.45 -0.51 4.44 4.56 1fq8A1 PRO 135 HB2 0.22 -0.17 -0.13 -0.04 2.28 2.16 1fq8A1 PRO 135 HB3 0.07 0.19 -0.02 -0.04 2.02 2.22 1fq8A1 PRO 135 HG2 -0.37 -0.09 0.01 -0.04 2.03 1.54 1fq8A1 PRO 135 HG3 -0.13 0.16 0.02 -0.04 2.03 2.04 1fq8A1 PRO 135 HD2 -0.42 -0.02 0.24 -0.04 3.68 3.43 1fq8A1 PRO 135 HD3 -0.19 0.48 0.30 -0.04 3.65 4.20 1fq8A1 PRO 136 HA 0.01 0.07 0.34 -0.51 4.44 4.35 1fq8A1 PRO 136 HB2 -0.03 0.01 0.03 -0.04 2.28 2.24 1fq8A1 PRO 136 HB3 -0.06 0.04 -0.00 -0.04 2.02 1.96 1fq8A1 PRO 136 HG2 -0.04 -0.01 -0.01 -0.04 2.03 1.93 1fq8A1 PRO 136 HG3 -0.01 0.09 0.03 -0.04 2.03 2.09 1fq8A1 PRO 136 HD2 0.03 0.22 0.06 -0.04 3.68 3.95 1fq8A1 PRO 136 HD3 0.02 0.16 0.16 -0.04 3.65 3.95 1fq8A1 PHE 137 H 0.20 0.20 -0.18 -0.55 8.34 8.00 1fq8A1 PHE 137 HA -0.04 0.03 0.22 -0.75 4.62 4.08 1fq8A1 PHE 137 HB2 -0.06 -0.00 0.01 -0.04 3.15 3.07 1fq8A1 PHE 137 HB3 0.10 0.05 -0.07 -0.04 3.06 3.10 1fq8A1 PHE 137 HD2 0.08 0.01 -0.13 -0.04 7.28 7.20 1fq8A1 PHE 137 HE2 0.26 -0.01 -0.13 -0.04 7.38 7.47 1fq8A1 PHE 137 HZ 0.24 -0.09 -0.26 -0.04 7.32 7.16 1fq8A1 TYR 138 H 0.35 0.41 -0.52 -0.55 8.29 7.97 1fq8A1 TYR 138 HA -0.08 0.06 0.63 -0.75 4.56 4.41 1fq8A1 TYR 138 HB2 0.02 0.13 0.10 -0.04 3.06 3.28 1fq8A1 TYR 138 HB3 -0.00 -0.02 0.05 -0.04 2.98 2.96 1fq8A1 TYR 138 HD2 0.08 0.00 -0.05 -0.04 7.15 7.14 1fq8A1 TYR 138 HE2 0.03 0.10 -0.03 -0.04 6.85 6.90 1fq8A1 ASN 139 H 0.07 0.42 -0.06 -0.55 8.53 8.42 1fq8A1 ASN 139 HA 0.01 0.02 0.38 -0.75 4.76 4.41 1fq8A1 ASN 139 HB2 -0.01 0.06 0.14 -0.04 2.88 3.03 1fq8A1 ASN 139 HB3 -0.02 0.02 -0.04 -0.04 2.79 2.72 1fq8A1 ASN 139 HD21 0.00 0.12 0.11 -0.04 7.03 7.23 1fq8A1 ASN 139 HD22 -0.00 -0.05 -0.19 -0.04 7.74 7.46 1fq8A1 ALA 140 H -0.06 0.43 -0.18 -0.55 8.40 8.04 1fq8A1 ALA 140 HA -0.09 0.03 0.20 -0.75 4.34 3.73 1fq8A1 ALA 140 HB3 -0.15 0.01 -0.06 -0.04 1.41 1.18 1fq8A1 ILE 141 H -0.17 0.39 -0.54 -0.55 8.25 7.37 1fq8A1 ILE 141 HA -0.16 0.05 0.66 -0.75 4.18 3.98 1fq8A1 ILE 141 HB -0.18 0.11 0.19 -0.04 1.89 1.97 1fq8A1 ILE 141 HG12 -0.37 -0.04 -0.03 -0.04 1.49 1.00 1fq8A1 ILE 141 HG13 -0.70 0.21 0.01 -0.04 1.21 0.69 1fq8A1 ILE 141 HG23 -0.10 -0.01 -0.12 -0.04 0.93 0.65 1fq8A1 ILE 141 HD13 -0.42 -0.04 -0.04 -0.04 0.88 0.33 1fq8A1 GLN 142 H -0.07 0.41 0.06 -0.55 8.47 8.34 1fq8A1 GLN 142 HA -0.02 -0.04 0.38 -0.75 4.36 3.92 1fq8A1 GLN 142 HB2 0.01 0.22 0.31 -0.04 2.15 2.65 1fq8A1 GLN 142 HB3 -0.00 -0.02 0.13 -0.04 2.02 2.08 1fq8A1 GLN 142 HG2 0.01 -0.04 0.12 -0.04 2.40 2.45 1fq8A1 GLN 142 HG3 0.03 -0.04 0.06 -0.04 2.39 2.40 1fq8A1 GLN 142 HE21 0.01 -0.03 0.01 -0.04 6.97 6.93 1fq8A1 GLN 142 HE22 0.01 -0.02 0.03 -0.04 7.69 7.67 1fq8A1 GLN 143 H -0.04 0.50 -0.15 -0.55 8.47 8.23 1fq8A1 GLN 143 HA -0.02 0.12 0.53 -0.75 4.36 4.24 1fq8A1 GLN 143 HB2 -0.04 -0.03 0.01 -0.04 2.15 2.05 1fq8A1 GLN 143 HB3 -0.02 -0.02 0.12 -0.04 2.02 2.06 1fq8A1 GLN 143 HG2 -0.01 -0.02 -0.07 -0.04 2.40 2.26 1fq8A1 GLN 143 HG3 -0.02 0.22 -0.05 -0.04 2.39 2.50 1fq8A1 GLN 143 HE21 -0.01 0.32 0.02 -0.04 6.97 7.25 1fq8A1 GLN 143 HE22 -0.01 -0.05 -0.01 -0.04 7.69 7.58 1fq8A1 ASP 144 H -0.04 0.59 -0.61 -0.55 8.40 7.80 1fq8A1 ASP 144 HA -0.03 0.14 0.31 -0.75 4.63 4.29 1fq8A1 ASP 144 HB2 -0.01 -0.03 -0.10 -0.04 2.71 2.52 1fq8A1 ASP 144 HB3 -0.01 -0.02 0.15 -0.04 2.70 2.79 1fq8A1 LEU 145 H -0.05 0.18 -0.49 -0.55 8.37 7.47 1fq8A1 LEU 145 HA -0.03 0.03 0.46 -0.75 4.35 4.06 1fq8A1 LEU 145 HB2 -0.09 0.31 0.14 -0.04 1.64 1.97 1fq8A1 LEU 145 HB3 -0.11 -0.10 0.04 -0.04 1.64 1.43 1fq8A1 LEU 145 HG -0.05 0.02 -0.07 -0.04 1.64 1.50 1fq8A1 LEU 145 HD13 -0.08 -0.05 0.06 -0.04 0.93 0.82 1fq8A1 LEU 145 HD23 -0.04 -0.02 0.04 -0.04 0.89 0.84 1fq8A1 LEU 146 H -0.04 0.17 -0.07 -0.55 8.37 7.88 1fq8A1 LEU 146 HA 0.09 0.23 1.01 -0.75 4.35 4.93 1fq8A1 LEU 146 HB2 -0.05 -0.03 -0.06 -0.04 1.64 1.46 1fq8A1 LEU 146 HB3 0.10 -0.03 0.03 -0.04 1.64 1.70 1fq8A1 LEU 146 HG -0.07 -0.02 -0.39 -0.04 1.64 1.11 1fq8A1 LEU 146 HD13 -0.18 -0.02 -0.20 -0.04 0.93 0.48 1fq8A1 LEU 146 HD23 0.09 0.03 -0.20 -0.04 0.89 0.76 1fq8A1 ASP 147 H 0.11 0.19 0.18 -0.55 8.40 8.34 1fq8A1 ASP 147 HA 0.04 0.10 0.41 -0.75 4.63 4.43 1fq8A1 ASP 147 HB2 0.07 0.10 0.10 -0.04 2.71 2.94 1fq8A1 ASP 147 HB3 0.04 -0.05 0.01 -0.04 2.70 2.66 1fq8A1 GLU 148 H 0.10 0.18 0.10 -0.55 8.60 8.43 1fq8A1 GLU 148 HA 0.04 0.16 0.72 -0.75 4.29 4.46 1fq8A1 GLU 148 HB2 0.09 0.12 -0.03 -0.04 2.09 2.23 1fq8A1 GLU 148 HB3 0.06 -0.10 -0.00 -0.04 1.99 1.90 1fq8A1 GLU 148 HG2 0.03 0.00 -0.01 -0.04 2.34 2.32 1fq8A1 GLU 148 HG3 0.05 -0.01 -0.65 -0.04 2.34 1.68 1fq8A1 LYS 149 H 0.05 0.15 0.03 -0.55 8.42 8.11 1fq8A1 LYS 149 HA 0.12 0.24 0.74 -0.75 4.32 4.67 1fq8A1 LYS 149 HB2 0.08 -0.25 0.25 -0.04 1.87 1.92 1fq8A1 LYS 149 HB3 0.07 0.04 0.09 -0.04 1.79 1.94 1fq8A1 LYS 149 HG2 0.01 0.05 -0.14 -0.04 1.46 1.33 1fq8A1 LYS 149 HG3 0.01 0.01 0.03 -0.04 1.46 1.48 1fq8A1 LYS 149 HD2 -0.04 -0.05 -0.04 -0.04 1.69 1.52 1fq8A1 LYS 149 HD3 -0.09 0.05 -0.05 -0.04 1.68 1.55 1fq8A1 LYS 149 HE2 -0.04 0.01 -0.04 -0.04 2.99 2.88 1fq8A1 LYS 149 HE3 -0.02 0.07 -0.04 -0.04 2.99 2.96 1fq8A1 ARG 150 H 0.36 0.63 0.06 -0.55 8.46 8.95 1fq8A1 ARG 150 HA 0.11 0.12 0.77 -0.75 4.34 4.58 1fq8A1 ARG 150 HB2 -0.05 0.13 0.06 -0.04 1.90 2.01 1fq8A1 ARG 150 HB3 0.07 -0.12 -0.44 -0.04 1.80 1.28 1fq8A1 ARG 150 HG2 0.11 -0.06 -0.36 -0.04 1.67 1.32 1fq8A1 ARG 150 HG3 0.04 0.16 -0.38 -0.04 1.67 1.45 1fq8A1 ARG 150 HD2 0.09 0.00 -0.23 -0.04 3.22 3.03 1fq8A1 ARG 150 HD3 0.05 -0.08 -0.27 -0.04 3.22 2.88 1fq8A1 PHE 151 H -0.60 0.44 0.40 -0.55 8.34 8.03 1fq8A1 PHE 151 HA -0.10 0.31 1.11 -0.75 4.62 5.19 1fq8A1 PHE 151 HB2 -0.62 -0.05 0.26 -0.04 3.15 2.70 1fq8A1 PHE 151 HB3 -0.16 -0.05 0.18 -0.04 3.06 3.00 1fq8A1 PHE 151 HD2 -0.89 -0.01 -0.12 -0.04 7.28 6.22 1fq8A1 PHE 151 HE2 -0.71 -0.02 -0.06 -0.04 7.38 6.55 1fq8A1 PHE 151 HZ -0.24 0.20 0.02 -0.04 7.32 7.26 1fq8A1 ALA 152 H -0.27 0.13 0.46 -0.55 8.40 8.17 1fq8A1 ALA 152 HA -0.11 0.18 0.94 -0.75 4.34 4.60 1fq8A1 ALA 152 HB3 -0.18 0.00 0.02 -0.04 1.41 1.21 1fq8A1 PHE 153 H -0.22 0.80 0.48 -0.55 8.34 8.84 1fq8A1 PHE 153 HA -0.10 0.33 1.32 -0.75 4.62 5.42 1fq8A1 PHE 153 HB2 -0.11 -0.03 0.09 -0.04 3.15 3.05 1fq8A1 PHE 153 HB3 -0.15 0.03 -0.22 -0.04 3.06 2.68 1fq8A1 PHE 153 HD2 -0.15 -0.01 -0.20 -0.04 7.28 6.87 1fq8A1 PHE 153 HE2 -0.15 -0.01 -0.07 -0.04 7.38 7.11 1fq8A1 PHE 153 HZ -0.17 -0.02 -0.07 -0.04 7.32 7.02 1fq8A1 TYR 154 H 0.14 0.48 0.24 -0.55 8.29 8.60 1fq8A1 TYR 154 HA 0.21 0.24 1.04 -0.75 4.56 5.30 1fq8A1 TYR 154 HB2 0.52 0.03 -0.05 -0.04 3.06 3.52 1fq8A1 TYR 154 HB3 0.18 -0.01 0.13 -0.04 2.98 3.24 1fq8A1 TYR 154 HD2 0.11 -0.04 -0.04 -0.04 7.15 7.14 1fq8A1 TYR 154 HE2 0.03 -0.12 -0.14 -0.04 6.85 6.58 1fq8A1 LEU 155 H -0.43 0.33 0.10 -0.55 8.37 7.82 1fq8A1 LEU 155 HA -0.29 0.16 1.15 -0.75 4.35 4.62 1fq8A1 LEU 155 HB2 -0.33 0.04 -0.03 -0.04 1.64 1.28 1fq8A1 LEU 155 HB3 -0.73 0.08 -0.03 -0.04 1.64 0.92 1fq8A1 LEU 155 HG -0.23 -0.03 -0.21 -0.04 1.64 1.13 1fq8A1 LEU 155 HD13 -0.40 -0.01 -0.10 -0.04 0.93 0.38 1fq8A1 LEU 155 HD23 -0.52 -0.00 -0.08 -0.04 0.89 0.25 1fq8A1 GLY 156 H 0.10 0.52 -0.14 -0.55 8.43 8.36 1fq8A1 GLY 156 HA2 -0.11 0.13 0.46 -0.51 4.01 3.98 1fq8A1 GLY 156 HA3 0.10 -0.11 0.06 -0.51 4.01 3.55 1fq8A1 ASP 157 H 0.05 0.07 0.14 -0.55 8.40 8.11 1fq8A1 ASP 157 HA 0.05 0.24 0.89 -0.75 4.63 5.06 1fq8A1 ASP 157 HB2 0.01 0.14 0.08 -0.04 2.71 2.90 1fq8A1 ASP 157 HB3 0.02 -0.32 0.07 -0.04 2.70 2.43 1fq8A1 THR 158 H 0.00 0.16 0.14 -0.55 8.28 8.03 1fq8A1 THR 158 HA -0.00 0.17 0.35 -0.75 4.39 4.15 1fq8A1 THR 158 HB -0.02 0.05 0.06 -0.04 4.32 4.37 1fq8A1 THR 158 HG23 -0.06 -0.01 0.06 -0.04 1.22 1.17 1fq8A1 SER 159 H -0.00 -0.11 -0.29 -0.55 8.46 7.51 1fq8A1 SER 159 HA -0.01 0.13 0.51 -0.75 4.49 4.37 1fq8A1 SER 159 HB2 -0.03 -0.04 0.08 -0.04 3.95 3.93 1fq8A1 SER 159 HB3 -0.03 0.04 0.04 -0.04 3.93 3.93 1fq8A1 LYS 159 H 0.00 -0.03 -0.03 -0.55 8.42 7.80 1fq8A1 LYS 159 HA -0.00 0.03 0.31 -0.75 4.32 3.91 1fq8A1 LYS 159 HB2 0.01 0.04 0.12 -0.04 1.87 1.99 1fq8A1 LYS 159 HB3 0.03 -0.13 0.19 -0.04 1.79 1.83 1fq8A1 LYS 159 HG2 0.07 -0.08 -0.09 -0.04 1.46 1.33 1fq8A1 LYS 159 HG3 0.04 0.04 -0.05 -0.04 1.46 1.45 1fq8A1 LYS 159 HD2 0.16 -0.07 -0.01 -0.04 1.69 1.72 1fq8A1 LYS 159 HD3 0.08 0.19 -0.02 -0.04 1.68 1.89 1fq8A1 LYS 159 HE2 0.02 -0.06 0.03 -0.04 2.99 2.94 1fq8A1 LYS 159 HE3 0.02 -0.00 0.01 -0.04 2.99 2.98 1fq8A1 ASP 159 H 0.04 0.20 -0.02 -0.55 8.40 8.07 1fq8A1 ASP 159 HA 0.02 0.23 0.97 -0.75 4.63 5.09 1fq8A1 ASP 159 HB2 0.06 -0.22 -0.07 -0.04 2.71 2.44 1fq8A1 ASP 159 HB3 0.05 0.05 0.06 -0.04 2.70 2.82 1fq8A1 THR 159 H 0.02 -0.11 0.18 -0.55 8.28 7.83 1fq8A1 THR 159 HA 0.01 0.35 0.94 -0.75 4.39 4.94 1fq8A1 THR 159 HB 0.01 0.04 0.05 -0.04 4.32 4.38 1fq8A1 THR 159 HG23 0.01 0.04 -0.04 -0.04 1.22 1.18 1fq8A1 GLU 160 H 0.02 -0.00 0.22 -0.55 8.60 8.29 1fq8A1 GLU 160 HA 0.02 0.20 0.57 -0.75 4.29 4.32 1fq8A1 GLU 160 HB2 0.01 -0.04 0.16 -0.04 2.09 2.19 1fq8A1 GLU 160 HB3 0.02 0.07 0.07 -0.04 1.99 2.11 1fq8A1 GLU 160 HG2 0.02 0.02 -0.05 -0.04 2.34 2.29 1fq8A1 GLU 160 HG3 0.01 -0.01 0.06 -0.04 2.34 2.36 1fq8A1 ASN 161 H 0.04 -0.08 -0.03 -0.55 8.53 7.92 1fq8A1 ASN 161 HA 0.05 0.10 0.35 -0.75 4.76 4.51 1fq8A1 ASN 161 HB2 0.06 -0.03 0.10 -0.04 2.88 2.97 1fq8A1 ASN 161 HB3 0.14 -0.04 -0.00 -0.04 2.79 2.85 1fq8A1 ASN 161 HD21 -0.07 0.03 -0.04 -0.04 7.03 6.91 1fq8A1 ASN 161 HD22 -0.00 0.00 -0.01 -0.04 7.74 7.69 1fq8A1 GLY 162 H 0.09 0.05 -0.30 -0.55 8.43 7.72 1fq8A1 GLY 162 HA2 0.08 -0.11 0.29 -0.51 4.01 3.77 1fq8A1 GLY 162 HA3 0.06 0.42 0.55 -0.51 4.01 4.53 1fq8A1 GLY 163 H 0.16 0.68 -0.17 -0.55 8.43 8.55 1fq8A1 GLY 163 HA2 0.25 -0.02 0.18 -0.51 4.01 3.92 1fq8A1 GLY 163 HA3 0.13 0.10 0.80 -0.51 4.01 4.53 1fq8A1 GLU 164 H 0.17 0.52 0.34 -0.55 8.60 9.08 1fq8A1 GLU 164 HA 0.02 0.23 0.86 -0.75 4.29 4.65 1fq8A1 GLU 164 HB2 0.08 0.08 -0.15 -0.04 2.09 2.05 1fq8A1 GLU 164 HB3 0.15 -0.11 0.03 -0.04 1.99 2.01 1fq8A1 GLU 164 HG2 -0.01 0.01 -0.49 -0.04 2.34 1.81 1fq8A1 GLU 164 HG3 0.00 0.15 0.07 -0.04 2.34 2.53 1fq8A1 ALA 165 H -0.14 0.40 0.25 -0.55 8.40 8.37 1fq8A1 ALA 165 HA -0.68 0.44 1.21 -0.75 4.34 4.56 1fq8A1 ALA 165 HB3 -0.83 -0.02 0.10 -0.04 1.41 0.62 1fq8A1 THR 166 H -0.49 0.33 0.37 -0.55 8.28 7.94 1fq8A1 THR 166 HA -0.10 0.36 0.87 -0.75 4.39 4.77 1fq8A1 THR 166 HB -0.06 -0.04 0.09 -0.04 4.32 4.27 1fq8A1 THR 166 HG23 0.06 0.04 -0.52 -0.04 1.22 0.76 1fq8A1 PHE 167 H 0.20 0.71 0.25 -0.55 8.34 8.95 1fq8A1 PHE 167 HA 0.24 0.15 1.15 -0.75 4.62 5.40 1fq8A1 PHE 167 HB2 0.13 0.03 0.24 -0.04 3.15 3.50 1fq8A1 PHE 167 HB3 0.21 0.05 0.06 -0.04 3.06 3.34 1fq8A1 PHE 167 HD2 0.06 0.07 -0.04 -0.04 7.28 7.33 1fq8A1 PHE 167 HE2 -0.27 -0.01 -0.09 -0.04 7.38 6.97 1fq8A1 PHE 167 HZ -0.17 -0.01 -0.09 -0.04 7.32 7.01 1fq8A1 GLY 168 H 0.33 0.87 0.45 -0.55 8.43 9.54 1fq8A1 GLY 168 HA2 0.24 0.11 0.51 -0.51 4.01 4.37 1fq8A1 GLY 168 HA3 0.28 0.19 0.98 -0.51 4.01 4.95 1fq8A1 GLY 169 H 0.14 0.20 -0.25 -0.55 8.43 7.97 1fq8A1 GLY 169 HA2 0.09 0.13 0.34 -0.51 4.01 4.06 1fq8A1 GLY 169 HA3 0.08 0.03 0.25 -0.51 4.01 3.86 1fq8A1 ILE 170 H 0.11 0.30 0.09 -0.55 8.25 8.21 1fq8A1 ILE 170 HA 0.15 0.16 0.56 -0.75 4.18 4.30 1fq8A1 ILE 170 HB 0.34 0.05 -0.14 -0.04 1.89 2.10 1fq8A1 ILE 170 HG12 0.16 -0.04 -0.07 -0.04 1.49 1.50 1fq8A1 ILE 170 HG13 0.27 -0.04 -0.64 -0.04 1.21 0.76 1fq8A1 ILE 170 HG23 0.13 0.01 -0.29 -0.04 0.93 0.75 1fq8A1 ILE 170 HD13 0.25 0.02 -0.18 -0.04 0.88 0.92 1fq8A1 ASP 171 H 0.36 0.20 -0.03 -0.55 8.40 8.38 1fq8A1 ASP 171 HA 0.04 0.18 0.84 -0.75 4.63 4.94 1fq8A1 ASP 171 HB2 0.04 0.06 -0.10 -0.04 2.71 2.67 1fq8A1 ASP 171 HB3 0.04 0.03 0.02 -0.04 2.70 2.74 1fq8A1 GLU 172 H -0.06 0.23 0.09 -0.55 8.60 8.30 1fq8A1 GLU 172 HA -0.55 0.17 0.58 -0.75 4.29 3.74 1fq8A1 GLU 172 HB2 -0.14 0.01 0.02 -0.04 2.09 1.94 1fq8A1 GLU 172 HB3 -0.29 0.06 0.07 -0.04 1.99 1.79 1fq8A1 GLU 172 HG2 0.09 -0.02 -0.19 -0.04 2.34 2.18 1fq8A1 GLU 172 HG3 0.00 0.04 -0.03 -0.04 2.34 2.31 1fq8A1 SER 173 H -0.20 0.05 -0.21 -0.55 8.46 7.55 1fq8A1 SER 173 HA -0.25 0.21 0.66 -0.75 4.49 4.35 1fq8A1 SER 173 HB2 -0.16 0.04 0.11 -0.04 3.95 3.90 1fq8A1 SER 173 HB3 -0.14 -0.01 0.04 -0.04 3.93 3.78 1fq8A1 LYS 174 H -0.43 0.14 -0.70 -0.55 8.42 6.88 1fq8A1 LYS 174 HA -0.39 0.21 0.89 -0.75 4.32 4.28 1fq8A1 LYS 174 HB2 -0.48 0.14 -0.09 -0.04 1.87 1.40 1fq8A1 LYS 174 HB3 -0.40 -0.03 0.02 -0.04 1.79 1.34 1fq8A1 LYS 174 HG2 -0.33 0.01 -0.44 -0.04 1.46 0.66 1fq8A1 LYS 174 HG3 -0.19 -0.05 -0.16 -0.04 1.46 1.02 1fq8A1 LYS 174 HD2 -0.29 -0.01 -0.07 -0.04 1.69 1.28 1fq8A1 LYS 174 HD3 -1.50 -0.01 -0.04 -0.04 1.68 0.09 1fq8A1 LYS 174 HE2 -0.16 0.02 -0.12 -0.04 2.99 2.69 1fq8A1 LYS 174 HE3 -0.45 -0.03 -0.13 -0.04 2.99 2.35 1fq8A1 PHE 175 H -0.61 0.23 -0.14 -0.55 8.34 7.26 1fq8A1 PHE 175 HA -0.13 0.16 0.67 -0.75 4.62 4.56 1fq8A1 PHE 175 HB2 -0.06 0.12 -0.13 -0.04 3.15 3.04 1fq8A1 PHE 175 HB3 -0.33 -0.04 -0.26 -0.04 3.06 2.39 1fq8A1 PHE 175 HD2 -0.59 0.03 -0.32 -0.04 7.28 6.36 1fq8A1 PHE 175 HE2 -0.06 0.01 -0.26 -0.04 7.38 7.03 1fq8A1 PHE 175 HZ 0.01 -0.05 -0.17 -0.04 7.32 7.07 1fq8A1 LYS 176 H 0.16 0.65 0.15 -0.55 8.42 8.83 1fq8A1 LYS 176 HA -0.08 0.12 0.71 -0.75 4.32 4.31 1fq8A1 LYS 176 HB2 -0.02 -0.06 0.03 -0.04 1.87 1.78 1fq8A1 LYS 176 HB3 -0.08 0.05 0.02 -0.04 1.79 1.74 1fq8A1 LYS 176 HG2 -0.04 -0.02 -0.36 -0.04 1.46 0.99 1fq8A1 LYS 176 HG3 -0.01 0.12 -0.12 -0.04 1.46 1.41 1fq8A1 LYS 176 HD2 -0.04 -0.01 -0.08 -0.04 1.69 1.53 1fq8A1 LYS 176 HD3 -0.03 0.01 -0.06 -0.04 1.68 1.56 1fq8A1 LYS 176 HE2 -0.02 -0.02 -0.07 -0.04 2.99 2.84 1fq8A1 LYS 176 HE3 -0.04 0.00 -0.02 -0.04 2.99 2.89 1fq8A1 GLY 177 H 0.01 0.11 0.12 -0.55 8.43 8.13 1fq8A1 GLY 177 HA2 0.04 -0.01 0.33 -0.51 4.01 3.86 1fq8A1 GLY 177 HA3 0.05 0.14 0.65 -0.51 4.01 4.34 1fq8A1 ASP 178 H 0.04 0.11 0.19 -0.55 8.40 8.19 1fq8A1 ASP 178 HA 0.07 0.10 0.72 -0.75 4.63 4.77 1fq8A1 ASP 178 HB2 0.02 -0.04 0.12 -0.04 2.71 2.76 1fq8A1 ASP 178 HB3 0.00 0.16 -0.10 -0.04 2.70 2.72 1fq8A1 ILE 179 H -0.02 0.08 0.13 -0.55 8.25 7.88 1fq8A1 ILE 179 HA -0.28 0.26 0.51 -0.75 4.18 3.92 1fq8A1 ILE 179 HB -0.23 -0.04 0.01 -0.04 1.89 1.58 1fq8A1 ILE 179 HG12 -0.52 0.04 -0.23 -0.04 1.49 0.73 1fq8A1 ILE 179 HG13 -0.09 -0.01 -0.10 -0.04 1.21 0.96 1fq8A1 ILE 179 HG23 -1.32 -0.01 -0.34 -0.04 0.93 -0.79 1fq8A1 ILE 179 HD13 -0.06 -0.01 -0.14 -0.04 0.88 0.63 1fq8A1 THR 180 H -0.37 0.62 0.33 -0.55 8.28 8.31 1fq8A1 THR 180 HA -0.32 0.12 0.79 -0.75 4.39 4.23 1fq8A1 THR 180 HB -0.04 -0.04 0.22 -0.04 4.32 4.42 1fq8A1 THR 180 HG23 -0.42 0.00 -0.18 -0.04 1.22 0.58 1fq8A1 TRP 181 H -0.07 0.17 0.10 -0.55 7.97 7.61 1fq8A1 TRP 181 HA -0.07 0.10 0.72 -0.75 4.62 4.61 1fq8A1 TRP 181 HB2 -0.02 0.01 0.07 -0.04 3.23 3.25 1fq8A1 TRP 181 HB3 -0.01 0.04 -0.13 -0.04 3.23 3.08 1fq8A1 TRP 181 HD1 -0.02 0.03 -0.04 -0.04 7.22 7.15 1fq8A1 TRP 181 HE1 -0.02 0.01 -0.11 -0.04 10.20 10.04 1fq8A1 TRP 181 HE3 -0.08 0.04 -0.43 -0.04 7.59 7.08 1fq8A1 TRP 181 HZ2 -0.04 0.00 -0.14 -0.04 7.44 7.23 1fq8A1 TRP 181 HZ3 -0.15 0.05 -0.14 -0.04 7.13 6.84 1fq8A1 TRP 181 HH2 -0.10 -0.01 -0.15 -0.04 7.19 6.89 1fq8A1 LEU 182 H 0.11 0.77 0.28 -0.55 8.37 8.98 1fq8A1 LEU 182 HA 0.15 0.22 0.88 -0.75 4.35 4.85 1fq8A1 LEU 182 HB2 -0.03 0.01 0.18 -0.04 1.64 1.75 1fq8A1 LEU 182 HB3 0.05 -0.08 0.01 -0.04 1.64 1.58 1fq8A1 LEU 182 HG -0.03 0.03 -0.28 -0.04 1.64 1.31 1fq8A1 LEU 182 HD13 -0.18 -0.01 -0.11 -0.04 0.93 0.59 1fq8A1 LEU 182 HD23 0.26 0.03 -0.17 -0.04 0.89 0.98 1fq8A1 PRO 183 HA 0.13 0.14 0.67 -0.51 4.44 4.87 1fq8A1 PRO 183 HB2 0.08 0.07 -0.03 -0.04 2.28 2.36 1fq8A1 PRO 183 HB3 0.09 0.07 0.09 -0.04 2.02 2.23 1fq8A1 PRO 183 HG2 0.11 -0.04 0.15 -0.04 2.03 2.21 1fq8A1 PRO 183 HG3 0.11 0.04 0.08 -0.04 2.03 2.22 1fq8A1 PRO 183 HD2 0.17 0.13 0.24 -0.04 3.68 4.18 1fq8A1 PRO 183 HD3 0.17 0.15 -0.12 -0.04 3.65 3.80 1fq8A1 VAL 184 H 0.14 0.39 0.13 -0.55 8.24 8.36 1fq8A1 VAL 184 HA 0.08 0.06 0.25 -0.75 4.13 3.77 1fq8A1 VAL 184 HB 0.07 0.09 0.02 -0.04 2.12 2.26 1fq8A1 VAL 184 HG13 -0.14 -0.08 -0.16 -0.04 0.97 0.55 1fq8A1 VAL 184 HG23 0.38 -0.01 -0.18 -0.04 0.95 1.09 1fq8A1 ARG 185 H 0.01 0.62 0.38 -0.55 8.46 8.92 1fq8A1 ARG 185 HA 0.01 0.13 0.64 -0.75 4.34 4.36 1fq8A1 ARG 185 HB2 0.03 -0.02 0.03 -0.04 1.90 1.89 1fq8A1 ARG 185 HB3 0.00 -0.03 0.02 -0.04 1.80 1.75 1fq8A1 ARG 185 HG2 0.00 -0.01 -0.24 -0.04 1.67 1.38 1fq8A1 ARG 185 HG3 0.02 -0.00 0.00 -0.04 1.67 1.65 1fq8A1 ARG 185 HD2 0.05 -0.05 -0.06 -0.04 3.22 3.12 1fq8A1 ARG 185 HD3 0.04 0.03 -0.29 -0.04 3.22 2.96 1fq8A1 ARG 186 H -0.06 0.08 0.10 -0.55 8.46 8.03 1fq8A1 ARG 186 HA -0.09 0.23 0.73 -0.75 4.34 4.46 1fq8A1 ARG 186 HB2 -0.04 0.10 -0.22 -0.04 1.90 1.70 1fq8A1 ARG 186 HB3 -0.05 -0.16 0.12 -0.04 1.80 1.67 1fq8A1 ARG 186 HG2 -0.08 -0.05 -0.12 -0.04 1.67 1.38 1fq8A1 ARG 186 HG3 -0.05 0.09 -0.01 -0.04 1.67 1.66 1fq8A1 ARG 186 HD2 -0.00 -0.12 -0.05 -0.04 3.22 3.00 1fq8A1 ARG 186 HD3 -0.03 -0.00 -0.09 -0.04 3.22 3.05 1fq8A1 LYS 187 H -0.23 0.26 0.02 -0.55 8.42 7.92 1fq8A1 LYS 187 HA -0.88 0.01 0.55 -0.75 4.32 3.25 1fq8A1 LYS 187 HB2 -0.32 0.04 0.19 -0.04 1.87 1.75 1fq8A1 LYS 187 HB3 -1.11 -0.03 0.09 -0.04 1.79 0.70 1fq8A1 LYS 187 HG2 -0.28 0.03 -0.01 -0.04 1.46 1.16 1fq8A1 LYS 187 HG3 -0.34 0.00 -0.09 -0.04 1.46 0.99 1fq8A1 LYS 187 HD2 -0.13 -0.00 0.04 -0.04 1.69 1.56 1fq8A1 LYS 187 HD3 -0.07 -0.00 0.03 -0.04 1.68 1.60 1fq8A1 LYS 187 HE2 -0.03 0.05 -0.02 -0.04 2.99 2.95 1fq8A1 LYS 187 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1fq8A1 ALA 188 H -0.31 0.17 0.19 -0.55 8.40 7.90 1fq8A1 ALA 188 HA -0.22 0.19 0.78 -0.75 4.34 4.33 1fq8A1 ALA 188 HB3 -0.28 0.01 -0.10 -0.04 1.41 1.00 1fq8A1 TYR 189 H -0.05 -0.00 0.23 -0.55 8.29 7.92 1fq8A1 TYR 189 HA 0.02 0.37 1.28 -0.75 4.56 5.48 1fq8A1 TYR 189 HB2 -0.04 -0.05 -0.06 -0.04 3.06 2.87 1fq8A1 TYR 189 HB3 0.04 0.03 0.02 -0.04 2.98 3.03 1fq8A1 TYR 189 HD2 -0.04 0.02 -0.01 -0.04 7.15 7.07 1fq8A1 TYR 189 HE2 -0.09 0.03 -0.06 -0.04 6.85 6.69 1fq8A1 TRP 190 H -0.05 0.06 0.17 -0.55 7.97 7.59 1fq8A1 TRP 190 HA 0.19 -0.01 0.34 -0.75 4.62 4.38 1fq8A1 TRP 190 HB2 0.19 0.76 0.77 -0.04 3.23 4.91 1fq8A1 TRP 190 HB3 0.20 -0.09 0.34 -0.04 3.23 3.65 1fq8A1 TRP 190 HD1 0.18 0.28 0.01 -0.04 7.22 7.64 1fq8A1 TRP 190 HE1 0.22 0.65 0.11 -0.04 10.20 11.13 1fq8A1 TRP 190 HE3 0.19 -0.01 -0.07 -0.04 7.59 7.66 1fq8A1 TRP 190 HZ2 -0.01 0.08 -0.14 -0.04 7.44 7.33 1fq8A1 TRP 190 HZ3 0.12 -0.05 -0.18 -0.04 7.13 6.97 1fq8A1 TRP 190 HH2 -0.07 -0.04 -0.46 -0.04 7.19 6.58 1fq8A1 GLU 191 H 0.08 -0.09 0.17 -0.55 8.60 8.22 1fq8A1 GLU 191 HA -0.04 0.34 1.15 -0.75 4.29 4.99 1fq8A1 GLU 191 HB2 -0.02 0.02 -0.09 -0.04 2.09 1.96 1fq8A1 GLU 191 HB3 0.02 -0.09 0.18 -0.04 1.99 2.05 1fq8A1 GLU 191 HG2 -0.01 -0.12 -0.26 -0.04 2.34 1.91 1fq8A1 GLU 191 HG3 -0.05 0.11 -0.12 -0.04 2.34 2.24 1fq8A1 VAL 192 H -0.18 0.69 0.39 -0.55 8.24 8.58 1fq8A1 VAL 192 HA -0.01 0.29 1.19 -0.75 4.13 4.85 1fq8A1 VAL 192 HB -0.05 -0.02 0.07 -0.04 2.12 2.08 1fq8A1 VAL 192 HG13 -0.07 0.03 -0.34 -0.04 0.97 0.55 1fq8A1 VAL 192 HG23 -0.55 0.02 -0.06 -0.04 0.95 0.32 1fq8A1 LYS 193 H 0.07 0.19 0.18 -0.55 8.42 8.30 1fq8A1 LYS 193 HA 0.10 0.21 0.76 -0.75 4.32 4.64 1fq8A1 LYS 193 HB2 0.10 0.07 0.25 -0.04 1.87 2.25 1fq8A1 LYS 193 HB3 0.14 -0.21 0.14 -0.04 1.79 1.82 1fq8A1 LYS 193 HG2 0.10 0.03 0.02 -0.04 1.46 1.56 1fq8A1 LYS 193 HG3 0.08 0.04 0.07 -0.04 1.46 1.61 1fq8A1 LYS 193 HD2 0.06 0.04 0.05 -0.04 1.69 1.81 1fq8A1 LYS 193 HD3 0.09 -0.00 0.09 -0.04 1.68 1.81 1fq8A1 LYS 193 HE2 0.07 -0.07 0.00 -0.04 2.99 2.96 1fq8A1 LYS 193 HE3 0.06 -0.01 0.03 -0.04 2.99 3.03 1fq8A1 PHE 194 H 0.27 0.73 0.28 -0.55 8.34 9.06 1fq8A1 PHE 194 HA 0.31 0.13 0.81 -0.75 4.62 5.12 1fq8A1 PHE 194 HB2 0.13 -0.08 -0.29 -0.04 3.15 2.87 1fq8A1 PHE 194 HB3 0.16 0.03 -0.27 -0.04 3.06 2.94 1fq8A1 PHE 194 HD2 0.26 0.07 -0.07 -0.04 7.28 7.50 1fq8A1 PHE 194 HE2 0.13 -0.01 -0.05 -0.04 7.38 7.42 1fq8A1 PHE 194 HZ 0.02 -0.02 -0.11 -0.04 7.32 7.17 1fq8A1 GLU 195 H 0.20 0.48 0.28 -0.55 8.60 9.01 1fq8A1 GLU 195 HA -0.06 0.29 0.96 -0.75 4.29 4.72 1fq8A1 GLU 195 HB2 0.10 -0.11 -0.03 -0.04 2.09 2.00 1fq8A1 GLU 195 HB3 0.03 0.02 -0.03 -0.04 1.99 1.97 1fq8A1 GLU 195 HG2 0.04 0.10 0.02 -0.04 2.34 2.45 1fq8A1 GLU 195 HG3 0.10 -0.07 -0.19 -0.04 2.34 2.14 1fq8A1 GLY 196 H -0.14 0.33 0.26 -0.55 8.43 8.33 1fq8A1 GLY 196 HA2 -0.41 0.20 0.63 -0.51 4.01 3.92 1fq8A1 GLY 196 HA3 -0.05 0.03 0.34 -0.51 4.01 3.82 1fq8A1 ILE 197 H -0.80 0.56 0.20 -0.55 8.25 7.66 1fq8A1 ILE 197 HA -0.35 0.31 0.83 -0.75 4.18 4.21 1fq8A1 ILE 197 HB -0.01 0.02 -0.05 -0.04 1.89 1.81 1fq8A1 ILE 197 HG12 -0.23 -0.04 -0.16 -0.04 1.49 1.03 1fq8A1 ILE 197 HG13 -0.41 0.07 -0.02 -0.04 1.21 0.80 1fq8A1 ILE 197 HG23 -0.28 -0.03 -0.02 -0.04 0.93 0.56 1fq8A1 ILE 197 HD13 -0.17 -0.02 -0.09 -0.04 0.88 0.57 1fq8A1 GLY 198 H -0.29 0.49 0.30 -0.55 8.43 8.39 1fq8A1 GLY 198 HA2 -0.23 0.16 0.83 -0.51 4.01 4.26 1fq8A1 GLY 198 HA3 -0.12 -0.02 0.43 -0.51 4.01 3.78 1fq8A1 LEU 199 H -0.09 0.53 0.28 -0.55 8.37 8.55 1fq8A1 LEU 199 HA -0.06 0.27 0.85 -0.75 4.35 4.67 1fq8A1 LEU 199 HB2 -0.19 0.05 -0.08 -0.04 1.64 1.38 1fq8A1 LEU 199 HB3 -0.16 -0.10 -0.03 -0.04 1.64 1.31 1fq8A1 LEU 199 HG -0.06 -0.02 -0.17 -0.04 1.64 1.35 1fq8A1 LEU 199 HD13 -0.31 0.01 -0.20 -0.04 0.93 0.40 1fq8A1 LEU 199 HD23 -0.09 -0.02 -0.13 -0.04 0.89 0.60 1fq8A1 GLY 200 H -0.01 0.15 0.10 -0.55 8.43 8.13 1fq8A1 GLY 200 HA2 -0.00 0.04 0.35 -0.51 4.01 3.89 1fq8A1 GLY 200 HA3 -0.01 0.03 0.34 -0.51 4.01 3.86 1fq8A1 ASP 201 H -0.01 0.16 0.19 -0.55 8.40 8.20 1fq8A1 ASP 201 HA -0.00 0.15 0.68 -0.75 4.63 4.70 1fq8A1 ASP 201 HB2 -0.01 0.01 0.09 -0.04 2.71 2.76 1fq8A1 ASP 201 HB3 -0.00 -0.00 0.15 -0.04 2.70 2.80 1fq8A1 GLU 202 H -0.01 0.45 -0.17 -0.55 8.60 8.32 1fq8A1 GLU 202 HA 0.01 0.13 0.66 -0.75 4.29 4.34 1fq8A1 GLU 202 HB2 -0.03 -0.03 0.07 -0.04 2.09 2.05 1fq8A1 GLU 202 HB3 -0.02 0.00 0.02 -0.04 1.99 1.95 1fq8A1 GLU 202 HG2 -0.01 0.19 -0.13 -0.04 2.34 2.35 1fq8A1 GLU 202 HG3 -0.01 -0.16 -0.49 -0.04 2.34 1.64 1fq8A1 TYR 203 H 0.09 0.24 0.02 -0.55 8.29 8.09 1fq8A1 TYR 203 HA -0.09 0.15 0.96 -0.75 4.56 4.83 1fq8A1 TYR 203 HB2 -0.07 0.01 -0.15 -0.04 3.06 2.81 1fq8A1 TYR 203 HB3 -0.06 -0.01 0.02 -0.04 2.98 2.89 1fq8A1 TYR 203 HD2 -0.08 -0.04 -0.36 -0.04 7.15 6.63 1fq8A1 TYR 203 HE2 -0.09 -0.00 -0.19 -0.04 6.85 6.53 1fq8A1 ALA 204 H -0.39 0.57 0.25 -0.55 8.40 8.28 1fq8A1 ALA 204 HA -0.11 0.08 0.73 -0.75 4.34 4.29 1fq8A1 ALA 204 HB3 -0.23 0.01 0.08 -0.04 1.41 1.23 1fq8A1 GLU 205 H -0.08 0.15 0.18 -0.55 8.60 8.31 1fq8A1 GLU 205 HA -0.05 0.18 0.90 -0.75 4.29 4.57 1fq8A1 GLU 205 HB2 -0.02 -0.04 0.13 -0.04 2.09 2.12 1fq8A1 GLU 205 HB3 -0.01 0.05 0.07 -0.04 1.99 2.06 1fq8A1 GLU 205 HG2 0.24 0.03 -0.09 -0.04 2.34 2.48 1fq8A1 GLU 205 HG3 0.14 0.01 -0.14 -0.04 2.34 2.31 1fq8A1 LEU 206 H -0.19 0.85 0.29 -0.55 8.37 8.78 1fq8A1 LEU 206 HA -0.32 0.17 1.11 -0.75 4.35 4.56 1fq8A1 LEU 206 HB2 -0.50 0.13 -0.14 -0.04 1.64 1.09 1fq8A1 LEU 206 HB3 -1.24 -0.01 -0.07 -0.04 1.64 0.29 1fq8A1 LEU 206 HG -0.55 -0.01 -0.58 -0.04 1.64 0.46 1fq8A1 LEU 206 HD13 -1.01 -0.02 -0.29 -0.04 0.93 -0.42 1fq8A1 LEU 206 HD23 -0.41 0.09 -0.43 -0.04 0.89 0.10 1fq8A1 GLU 207 H -0.07 0.21 0.16 -0.55 8.60 8.35 1fq8A1 GLU 207 HA 0.03 0.20 1.09 -0.75 4.29 4.85 1fq8A1 GLU 207 HB2 0.04 -0.01 0.10 -0.04 2.09 2.19 1fq8A1 GLU 207 HB3 0.04 0.01 0.05 -0.04 1.99 2.05 1fq8A1 GLU 207 HG2 -0.00 0.10 -0.13 -0.04 2.34 2.27 1fq8A1 GLU 207 HG3 -0.02 -0.04 -0.23 -0.04 2.34 2.01 1fq8A1 SER 208 H 0.09 0.14 0.16 -0.55 8.46 8.31 1fq8A1 SER 208 HA 0.08 0.02 0.33 -0.75 4.49 4.17 1fq8A1 SER 208 HB2 0.06 0.06 -0.11 -0.04 3.95 3.93 1fq8A1 SER 208 HB3 0.02 0.07 0.25 -0.04 3.93 4.23 1fq8A1 HIS 209 H 0.22 0.10 -0.09 -0.55 8.41 8.10 1fq8A1 HIS 209 HA 0.08 0.40 0.97 -0.75 4.63 5.32 1fq8A1 HIS 209 HB2 0.01 0.20 0.01 -0.04 3.26 3.44 1fq8A1 HIS 209 HB3 0.22 -0.07 -0.08 -0.04 3.20 3.23 1fq8A1 HIS 209 HD2 0.13 -0.06 -0.10 -0.04 6.97 6.89 1fq8A1 HIS 209 HE1 -0.00 -0.01 0.04 -0.04 7.75 7.73 1fq8A1 GLY 210 H 0.07 0.52 0.42 -0.55 8.43 8.90 1fq8A1 GLY 210 HA2 0.12 0.16 1.25 -0.51 4.01 5.03 1fq8A1 GLY 210 HA3 0.02 0.02 0.36 -0.51 4.01 3.91 1fq8A1 ALA 212 H -0.09 0.56 0.24 -0.55 8.40 8.56 1fq8A1 ALA 212 HA -0.25 0.11 0.82 -0.75 4.34 4.27 1fq8A1 ALA 212 HB3 -0.54 0.00 -0.07 -0.04 1.41 0.76 1fq8A1 ALA 213 H -0.29 0.70 0.16 -0.55 8.40 8.42 1fq8A1 ALA 213 HA -0.15 0.12 0.59 -0.75 4.34 4.14 1fq8A1 ALA 213 HB3 -0.40 0.01 0.04 -0.04 1.41 1.02 1fq8A1 ILE 214 H -0.06 0.69 0.20 -0.55 8.25 8.53 1fq8A1 ILE 214 HA -0.22 0.09 0.79 -0.75 4.18 4.08 1fq8A1 ILE 214 HB -0.06 0.01 0.22 -0.04 1.89 2.02 1fq8A1 ILE 214 HG12 -0.32 0.09 0.06 -0.04 1.49 1.28 1fq8A1 ILE 214 HG13 -0.38 -0.01 -0.02 -0.04 1.21 0.76 1fq8A1 ILE 214 HG23 -0.17 -0.00 -0.12 -0.04 0.93 0.60 1fq8A1 ILE 214 HD13 -0.77 -0.01 -0.16 -0.04 0.88 -0.11 1fq8A1 ASP 215 H -0.12 0.49 0.20 -0.55 8.40 8.42 1fq8A1 ASP 215 HA -0.04 0.02 0.68 -0.75 4.63 4.53 1fq8A1 ASP 215 HB2 -0.07 0.08 -0.28 -0.04 2.71 2.40 1fq8A1 ASP 215 HB3 -0.08 0.05 -0.07 -0.04 2.70 2.57 1fq8A1 THR 216 H -0.25 0.07 0.15 -0.55 8.28 7.71 1fq8A1 THR 216 HA -0.24 0.19 0.39 -0.75 4.39 3.97 1fq8A1 THR 216 HB -0.63 0.08 0.10 -0.04 4.32 3.83 1fq8A1 THR 216 HG23 -1.14 0.02 -0.01 -0.04 1.22 0.05 1fq8A1 GLY 217 H -0.09 -0.08 -0.35 -0.55 8.43 7.36 1fq8A1 GLY 217 HA2 -0.07 0.28 0.72 -0.51 4.01 4.43 1fq8A1 GLY 217 HA3 -0.06 -0.12 0.24 -0.51 4.01 3.55 1fq8A1 THR 218 H -0.04 0.27 -0.34 -0.55 8.28 7.62 1fq8A1 THR 218 HA 0.02 0.14 0.82 -0.75 4.39 4.62 1fq8A1 THR 218 HB -0.01 0.08 -0.06 -0.04 4.32 4.29 1fq8A1 THR 218 HG23 0.03 -0.04 -0.11 -0.04 1.22 1.07 1fq8A1 SER 219 H 0.04 0.13 0.11 -0.55 8.46 8.20 1fq8A1 SER 219 HA 0.08 0.13 0.52 -0.75 4.49 4.47 1fq8A1 SER 219 HB2 0.05 -0.11 0.13 -0.04 3.95 3.98 1fq8A1 SER 219 HB3 0.06 0.06 0.07 -0.04 3.93 4.07 1fq8A1 LEU 220 H 0.04 -0.04 -0.08 -0.55 8.37 7.75 1fq8A1 LEU 220 HA 0.06 0.21 0.68 -0.75 4.35 4.54 1fq8A1 LEU 220 HB2 0.04 -0.06 0.02 -0.04 1.64 1.60 1fq8A1 LEU 220 HB3 0.05 0.22 0.21 -0.04 1.64 2.08 1fq8A1 LEU 220 HG 0.04 -0.14 -0.12 -0.04 1.64 1.38 1fq8A1 LEU 220 HD13 0.04 0.02 -0.06 -0.04 0.93 0.90 1fq8A1 LEU 220 HD23 0.05 0.04 -0.18 -0.04 0.89 0.76 1fq8A1 ILE 221 H 0.06 0.72 0.31 -0.55 8.25 8.79 1fq8A1 ILE 221 HA -0.00 0.10 0.97 -0.75 4.18 4.50 1fq8A1 ILE 221 HB 0.10 0.06 0.11 -0.04 1.89 2.12 1fq8A1 ILE 221 HG12 0.02 -0.06 0.02 -0.04 1.49 1.43 1fq8A1 ILE 221 HG13 0.09 -0.05 -0.30 -0.04 1.21 0.91 1fq8A1 ILE 221 HG23 0.07 -0.01 -0.11 -0.04 0.93 0.84 1fq8A1 ILE 221 HD13 0.26 0.00 -0.15 -0.04 0.88 0.95 1fq8A1 THR 222 H -0.00 0.79 0.39 -0.55 8.28 8.91 1fq8A1 THR 222 HA 0.03 0.26 1.13 -0.75 4.39 5.06 1fq8A1 THR 222 HB 0.06 0.08 -0.02 -0.04 4.32 4.41 1fq8A1 THR 222 HG23 0.06 -0.00 -0.13 -0.04 1.22 1.11 1fq8A1 LEU 223 H 0.03 0.68 0.31 -0.55 8.37 8.85 1fq8A1 LEU 223 HA 0.09 0.19 0.91 -0.75 4.35 4.78 1fq8A1 LEU 223 HB2 0.06 -0.02 -0.07 -0.04 1.64 1.56 1fq8A1 LEU 223 HB3 0.16 0.00 0.12 -0.04 1.64 1.88 1fq8A1 LEU 223 HG 0.07 -0.04 -0.35 -0.04 1.64 1.28 1fq8A1 LEU 223 HD13 0.05 -0.01 -0.20 -0.04 0.93 0.73 1fq8A1 LEU 223 HD23 0.15 0.02 -0.05 -0.04 0.89 0.97 1fq8A1 PRO 224 HA 0.07 0.16 0.51 -0.51 4.44 4.68 1fq8A1 PRO 224 HB2 0.12 -0.16 0.06 -0.04 2.28 2.26 1fq8A1 PRO 224 HB3 0.10 0.06 0.13 -0.04 2.02 2.27 1fq8A1 PRO 224 HG2 0.33 0.08 0.00 -0.04 2.03 2.40 1fq8A1 PRO 224 HG3 0.15 0.02 0.04 -0.04 2.03 2.20 1fq8A1 PRO 224 HD2 0.27 0.07 0.13 -0.04 3.68 4.11 1fq8A1 PRO 224 HD3 0.19 0.27 -0.11 -0.04 3.65 3.96 1fq8A1 SER 225 H 0.02 0.16 0.08 -0.55 8.46 8.17 1fq8A1 SER 225 HA 0.01 0.13 0.45 -0.75 4.49 4.32 1fq8A1 SER 225 HB2 0.02 0.06 0.06 -0.04 3.95 4.05 1fq8A1 SER 225 HB3 0.00 0.01 0.02 -0.04 3.93 3.92 1fq8A1 GLY 226 H 0.03 0.11 -0.18 -0.55 8.43 7.84 1fq8A1 GLY 226 HA2 0.01 0.13 0.53 -0.51 4.01 4.16 1fq8A1 GLY 226 HA3 0.01 0.08 0.28 -0.51 4.01 3.88 1fq8A1 LEU 227 H 0.03 0.15 -0.27 -0.55 8.37 7.74 1fq8A1 LEU 227 HA -0.03 0.09 0.43 -0.75 4.35 4.09 1fq8A1 LEU 227 HB2 0.06 0.13 -0.04 -0.04 1.64 1.76 1fq8A1 LEU 227 HB3 0.01 0.01 -0.10 -0.04 1.64 1.52 1fq8A1 LEU 227 HG 0.06 -0.04 -0.02 -0.04 1.64 1.60 1fq8A1 LEU 227 HD13 0.11 0.01 -0.07 -0.04 0.93 0.95 1fq8A1 LEU 227 HD23 -0.09 0.01 -0.04 -0.04 0.89 0.74 1fq8A1 ALA 228 H -0.01 0.31 -0.43 -0.55 8.40 7.73 1fq8A1 ALA 228 HA -0.07 0.07 0.50 -0.75 4.34 4.09 1fq8A1 ALA 228 HB3 -0.07 0.04 -0.23 -0.04 1.41 1.11 1fq8A1 GLU 229 H -0.04 0.37 -0.17 -0.55 8.60 8.21 1fq8A1 GLU 229 HA -0.06 0.09 0.50 -0.75 4.29 4.06 1fq8A1 GLU 229 HB2 0.00 0.07 0.18 -0.04 2.09 2.31 1fq8A1 GLU 229 HB3 0.03 -0.01 0.00 -0.04 1.99 1.97 1fq8A1 GLU 229 HG2 0.12 -0.00 0.04 -0.04 2.34 2.46 1fq8A1 GLU 229 HG3 0.02 0.02 0.05 -0.04 2.34 2.39 1fq8A1 MET 230 H -0.04 0.27 -0.37 -0.55 8.47 7.78 1fq8A1 MET 230 HA -0.02 0.06 0.32 -0.75 4.52 4.12 1fq8A1 MET 230 HB2 -0.03 0.03 0.08 -0.04 2.15 2.19 1fq8A1 MET 230 HB3 -0.05 0.11 0.14 -0.04 2.03 2.19 1fq8A1 MET 230 HG2 -0.08 0.02 -0.24 -0.04 2.63 2.30 1fq8A1 MET 230 HG3 -0.05 -0.04 -0.17 -0.04 2.56 2.26 1fq8A1 MET 230 HE3 -0.09 -0.01 -0.10 -0.04 2.10 1.86 1fq8A1 ILE 231 H -0.08 0.45 -0.08 -0.55 8.25 7.99 1fq8A1 ILE 231 HA -0.10 0.05 0.33 -0.75 4.18 3.70 1fq8A1 ILE 231 HB -0.11 0.07 0.12 -0.04 1.89 1.93 1fq8A1 ILE 231 HG12 -0.21 -0.02 -0.05 -0.04 1.49 1.16 1fq8A1 ILE 231 HG13 -0.14 -0.03 0.01 -0.04 1.21 1.01 1fq8A1 ILE 231 HG23 -0.18 -0.00 -0.21 -0.04 0.93 0.50 1fq8A1 ILE 231 HD13 -0.13 0.05 -0.03 -0.04 0.88 0.72 1fq8A1 ASN 232 H -0.12 0.44 -0.43 -0.55 8.53 7.88 1fq8A1 ASN 232 HA -0.05 -0.04 0.35 -0.75 4.76 4.26 1fq8A1 ASN 232 HB2 -0.26 0.14 0.10 -0.04 2.88 2.83 1fq8A1 ASN 232 HB3 -0.07 0.06 -0.03 -0.04 2.79 2.72 1fq8A1 ASN 232 HD21 -0.55 0.38 0.04 -0.04 7.03 6.86 1fq8A1 ASN 232 HD22 -1.11 -0.04 -0.08 -0.04 7.74 6.47 1fq8A1 ALA 233 H -0.02 0.38 -0.33 -0.55 8.40 7.88 1fq8A1 ALA 233 HA 0.04 0.04 0.47 -0.75 4.34 4.14 1fq8A1 ALA 233 HB3 0.01 0.03 0.15 -0.04 1.41 1.56 1fq8A1 GLU 234 H -0.02 0.62 -0.04 -0.55 8.60 8.61 1fq8A1 GLU 234 HA -0.01 -0.00 0.36 -0.75 4.29 3.89 1fq8A1 GLU 234 HB2 -0.05 0.13 0.10 -0.04 2.09 2.22 1fq8A1 GLU 234 HB3 -0.03 -0.07 -0.00 -0.04 1.99 1.85 1fq8A1 GLU 234 HG2 -0.02 -0.05 0.01 -0.04 2.34 2.23 1fq8A1 GLU 234 HG3 -0.04 0.15 -0.04 -0.04 2.34 2.37 1fq8A1 ILE 235 H -0.00 0.30 -0.31 -0.55 8.25 7.69 1fq8A1 ILE 235 HA 0.03 0.26 1.10 -0.75 4.18 4.82 1fq8A1 ILE 235 HB 0.13 -0.05 0.12 -0.04 1.89 2.04 1fq8A1 ILE 235 HG12 0.03 0.12 0.07 -0.04 1.49 1.66 1fq8A1 ILE 235 HG13 0.07 -0.10 -0.22 -0.04 1.21 0.92 1fq8A1 ILE 235 HG23 0.02 0.04 -0.08 -0.04 0.93 0.86 1fq8A1 ILE 235 HD13 0.15 -0.03 -0.09 -0.04 0.88 0.88 1fq8A1 GLY 236 H 0.02 0.44 -0.36 -0.55 8.43 7.98 1fq8A1 GLY 236 HA2 0.02 0.01 0.28 -0.51 4.01 3.81 1fq8A1 GLY 236 HA3 0.02 0.05 0.60 -0.51 4.01 4.17 1fq8A1 ALA 237 H 0.06 0.16 -0.24 -0.55 8.40 7.83 1fq8A1 ALA 237 HA 0.06 0.19 0.55 -0.75 4.34 4.39 1fq8A1 ALA 237 HB3 0.11 -0.05 -0.15 -0.04 1.41 1.28 1fq8A1 LYS 238 H 0.03 0.51 0.41 -0.55 8.42 8.82 1fq8A1 LYS 238 HA 0.05 0.20 0.93 -0.75 4.32 4.76 1fq8A1 LYS 238 HB2 -0.01 0.05 0.15 -0.04 1.87 2.02 1fq8A1 LYS 238 HB3 -0.04 -0.07 -0.08 -0.04 1.79 1.57 1fq8A1 LYS 238 HG2 0.00 -0.05 -0.01 -0.04 1.46 1.36 1fq8A1 LYS 238 HG3 -0.00 -0.03 0.02 -0.04 1.46 1.41 1fq8A1 LYS 238 HD2 0.03 -0.02 -0.06 -0.04 1.69 1.60 1fq8A1 LYS 238 HD3 0.04 0.11 -0.39 -0.04 1.68 1.40 1fq8A1 LYS 238 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 1fq8A1 LYS 238 HE3 0.02 0.05 -0.03 -0.04 2.99 2.98 1fq8A1 LYS 239 H -0.23 0.16 0.06 -0.55 8.42 7.86 1fq8A1 LYS 239 HA -0.54 0.13 0.60 -0.75 4.32 3.75 1fq8A1 LYS 239 HB2 -1.06 -0.01 0.06 -0.04 1.87 0.82 1fq8A1 LYS 239 HB3 -0.31 -0.03 0.21 -0.04 1.79 1.62 1fq8A1 LYS 239 HG2 -0.25 0.03 -0.11 -0.04 1.46 1.09 1fq8A1 LYS 239 HG3 -0.60 0.04 -0.26 -0.04 1.46 0.60 1fq8A1 LYS 239 HD2 -0.17 -0.02 0.03 -0.04 1.69 1.49 1fq8A1 LYS 239 HD3 -0.11 -0.05 0.03 -0.04 1.68 1.51 1fq8A1 LYS 239 HE2 -0.05 0.08 0.03 -0.04 2.99 3.00 1fq8A1 LYS 239 HE3 -0.10 0.01 -0.04 -0.04 2.99 2.82 1fq8A1 GLY 240 H -0.15 0.30 0.42 -0.55 8.43 8.45 1fq8A1 GLY 240 HA2 -0.05 0.07 0.36 -0.51 4.01 3.88 1fq8A1 GLY 240 HA3 -0.16 -0.01 0.38 -0.51 4.01 3.71 1fq8A1 TRP 241 H -0.13 0.12 0.13 -0.55 7.97 7.54 1fq8A1 TRP 241 HA -0.02 0.02 0.29 -0.75 4.62 4.15 1fq8A1 TRP 241 HB2 -0.01 0.03 0.23 -0.04 3.23 3.44 1fq8A1 TRP 241 HB3 -0.02 0.00 0.13 -0.04 3.23 3.30 1fq8A1 TRP 241 HD1 -0.01 0.00 0.06 -0.04 7.22 7.23 1fq8A1 TRP 241 HE1 -0.00 0.00 0.03 -0.04 10.20 10.19 1fq8A1 TRP 241 HE3 -0.01 0.02 -0.06 -0.04 7.59 7.50 1fq8A1 TRP 241 HZ2 0.00 0.00 0.01 -0.04 7.44 7.41 1fq8A1 TRP 241 HZ3 0.00 0.02 -0.02 -0.04 7.13 7.08 1fq8A1 TRP 241 HH2 0.00 0.02 0.00 -0.04 7.19 7.17 1fq8A1 THR 242 H 0.03 0.09 -0.15 -0.55 8.28 7.70 1fq8A1 THR 242 HA 0.09 0.21 0.89 -0.75 4.39 4.83 1fq8A1 THR 242 HB 0.13 -0.06 -0.02 -0.04 4.32 4.32 1fq8A1 THR 242 HG23 0.04 -0.01 0.10 -0.04 1.22 1.31 1fq8A1 GLY 243 H -0.01 0.26 -0.00 -0.55 8.43 8.14 1fq8A1 GLY 243 HA2 -0.06 0.00 0.31 -0.51 4.01 3.75 1fq8A1 GLY 243 HA3 -0.01 0.00 0.35 -0.51 4.01 3.84 1fq8A1 GLN 244 H -0.04 -0.02 -0.74 -0.55 8.47 7.12 1fq8A1 GLN 244 HA 0.06 0.16 0.75 -0.75 4.36 4.58 1fq8A1 GLN 244 HB2 0.00 0.11 -0.04 -0.04 2.15 2.18 1fq8A1 GLN 244 HB3 -0.03 -0.11 -0.09 -0.04 2.02 1.75 1fq8A1 GLN 244 HG2 -0.01 -0.03 -0.08 -0.04 2.40 2.24 1fq8A1 GLN 244 HG3 0.03 0.04 -0.02 -0.04 2.39 2.40 1fq8A1 GLN 244 HE21 0.04 -0.04 -0.01 -0.04 6.97 6.91 1fq8A1 GLN 244 HE22 0.05 0.05 0.02 -0.04 7.69 7.77 1fq8A1 TYR 245 H 0.24 0.21 0.08 -0.55 8.29 8.27 1fq8A1 TYR 245 HA -0.02 0.16 0.73 -0.75 4.56 4.67 1fq8A1 TYR 245 HB2 0.00 0.04 0.15 -0.04 3.06 3.21 1fq8A1 TYR 245 HB3 -0.00 -0.01 -0.13 -0.04 2.98 2.81 1fq8A1 TYR 245 HD2 0.00 0.08 -0.22 -0.04 7.15 6.98 1fq8A1 TYR 245 HE2 0.00 0.02 -0.05 -0.04 6.85 6.78 1fq8A1 THR 246 H -0.04 0.46 0.38 -0.55 8.28 8.54 1fq8A1 THR 246 HA -0.02 0.25 1.19 -0.75 4.39 5.06 1fq8A1 THR 246 HB -0.12 0.05 0.12 -0.04 4.32 4.33 1fq8A1 THR 246 HG23 -0.16 0.01 -0.16 -0.04 1.22 0.86 1fq8A1 LEU 247 H -0.04 0.57 0.23 -0.55 8.37 8.58 1fq8A1 LEU 247 HA -0.02 0.20 0.80 -0.75 4.35 4.59 1fq8A1 LEU 247 HB2 -0.01 0.04 -0.07 -0.04 1.64 1.57 1fq8A1 LEU 247 HB3 0.02 0.04 -0.35 -0.04 1.64 1.31 1fq8A1 LEU 247 HG -0.03 -0.09 -0.31 -0.04 1.64 1.16 1fq8A1 LEU 247 HD13 -0.03 0.04 -0.21 -0.04 0.93 0.68 1fq8A1 LEU 247 HD23 0.02 -0.00 -0.39 -0.04 0.89 0.47 1fq8A1 ASP 248 H -0.02 0.24 0.13 -0.55 8.40 8.20 1fq8A1 ASP 248 HA -0.03 0.08 0.62 -0.75 4.63 4.55 1fq8A1 ASP 248 HB2 -0.02 0.09 0.17 -0.04 2.71 2.91 1fq8A1 ASP 248 HB3 -0.02 0.02 0.23 -0.04 2.70 2.90 1fq8A1 CYS 249 H -0.03 0.21 0.26 -0.55 8.50 8.39 1fq8A1 CYS 249 HA -0.05 0.08 0.32 -0.75 4.58 4.18 1fq8A1 CYS 249 HB2 -0.01 0.02 0.06 -0.04 2.97 3.00 1fq8A1 CYS 249 HB3 0.00 0.02 0.05 -0.04 2.97 3.00 1fq8A1 ASN 250 H -0.01 0.05 -0.49 -0.55 8.53 7.52 1fq8A1 ASN 250 HA 0.00 0.30 1.11 -0.75 4.76 5.42 1fq8A1 ASN 250 HB2 -0.00 0.01 0.04 -0.04 2.88 2.89 1fq8A1 ASN 250 HB3 0.01 0.03 0.17 -0.04 2.79 2.95 1fq8A1 ASN 250 HD21 0.01 0.02 -0.09 -0.04 7.03 6.93 1fq8A1 ASN 250 HD22 0.02 0.11 -0.20 -0.04 7.74 7.63 1fq8A1 THR 251 H -0.03 0.49 -0.12 -0.55 8.28 8.07 1fq8A1 THR 251 HA -0.02 0.12 0.53 -0.75 4.39 4.27 1fq8A1 THR 251 HB -0.01 0.05 0.02 -0.04 4.32 4.34 1fq8A1 THR 251 HG23 -0.01 -0.02 0.03 -0.04 1.22 1.18 1fq8A1 ARG 252 H -0.10 0.21 -0.36 -0.55 8.46 7.65 1fq8A1 ARG 252 HA -0.20 0.09 0.29 -0.75 4.34 3.76 1fq8A1 ARG 252 HB2 -0.41 0.05 -0.06 -0.04 1.90 1.44 1fq8A1 ARG 252 HB3 -0.84 -0.03 -0.08 -0.04 1.80 0.81 1fq8A1 ARG 252 HG2 -0.30 0.04 -0.10 -0.04 1.67 1.27 1fq8A1 ARG 252 HG3 -0.18 -0.04 -0.05 -0.04 1.67 1.36 1fq8A1 ARG 252 HD2 -0.40 0.08 -0.13 -0.04 3.22 2.72 1fq8A1 ARG 252 HD3 -0.16 -0.06 -0.12 -0.04 3.22 2.84 1fq8A1 ASP 253 H -0.02 0.19 -0.48 -0.55 8.40 7.55 1fq8A1 ASP 253 HA 0.05 0.13 0.57 -0.75 4.63 4.63 1fq8A1 ASP 253 HB2 0.04 0.04 0.05 -0.04 2.71 2.80 1fq8A1 ASP 253 HB3 0.05 0.01 0.08 -0.04 2.70 2.80 1fq8A1 ASN 254 H -0.02 0.36 -0.31 -0.55 8.53 8.01 1fq8A1 ASN 254 HA 0.01 0.16 0.86 -0.75 4.76 5.04 1fq8A1 ASN 254 HB2 0.00 0.04 0.07 -0.04 2.88 2.94 1fq8A1 ASN 254 HB3 0.01 -0.04 0.16 -0.04 2.79 2.88 1fq8A1 ASN 254 HD21 0.01 -0.04 -0.12 -0.04 7.03 6.84 1fq8A1 ASN 254 HD22 0.01 0.13 -0.15 -0.04 7.74 7.69 1fq8A1 LEU 255 H -0.03 0.22 -0.23 -0.55 8.37 7.78 1fq8A1 LEU 255 HA 0.03 0.16 0.78 -0.75 4.35 4.56 1fq8A1 LEU 255 HB2 -0.03 -0.02 0.05 -0.04 1.64 1.60 1fq8A1 LEU 255 HB3 0.13 0.06 0.06 -0.04 1.64 1.85 1fq8A1 LEU 255 HG -0.04 0.12 -0.33 -0.04 1.64 1.35 1fq8A1 LEU 255 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.77 1fq8A1 LEU 255 HD23 0.04 0.03 -0.01 -0.04 0.89 0.91 1fq8A1 PRO 256 HA 0.06 0.19 0.75 -0.51 4.44 4.92 1fq8A1 PRO 256 HB2 0.03 -0.02 0.10 -0.04 2.28 2.35 1fq8A1 PRO 256 HB3 0.03 0.05 0.09 -0.04 2.02 2.14 1fq8A1 PRO 256 HG2 0.01 -0.03 -0.02 -0.04 2.03 1.96 1fq8A1 PRO 256 HG3 0.02 0.04 0.06 -0.04 2.03 2.10 1fq8A1 PRO 256 HD2 0.07 0.09 0.15 -0.04 3.68 3.96 1fq8A1 PRO 256 HD3 0.04 0.21 0.22 -0.04 3.65 4.07 1fq8A1 ASP 257 H 0.07 0.08 0.15 -0.55 8.40 8.16 1fq8A1 ASP 257 HA 0.19 0.11 0.55 -0.75 4.63 4.73 1fq8A1 ASP 257 HB2 0.06 -0.05 0.12 -0.04 2.71 2.80 1fq8A1 ASP 257 HB3 0.08 0.05 -0.09 -0.04 2.70 2.70 1fq8A1 LEU 258 H 0.17 0.69 0.38 -0.55 8.37 9.07 1fq8A1 LEU 258 HA -0.17 0.19 0.86 -0.75 4.35 4.47 1fq8A1 LEU 258 HB2 -0.51 0.03 0.04 -0.04 1.64 1.16 1fq8A1 LEU 258 HB3 0.04 -0.05 0.18 -0.04 1.64 1.76 1fq8A1 LEU 258 HG -0.65 -0.03 -0.16 -0.04 1.64 0.76 1fq8A1 LEU 258 HD13 -0.40 0.00 -0.10 -0.04 0.93 0.39 1fq8A1 LEU 258 HD23 -0.14 -0.01 -0.08 -0.04 0.89 0.62 1fq8A1 ILE 259 H -0.18 0.45 0.29 -0.55 8.25 8.25 1fq8A1 ILE 259 HA 0.08 0.25 1.19 -0.75 4.18 4.94 1fq8A1 ILE 259 HB 0.03 0.01 0.20 -0.04 1.89 2.09 1fq8A1 ILE 259 HG12 0.05 -0.02 -0.22 -0.04 1.49 1.26 1fq8A1 ILE 259 HG13 0.02 0.12 -0.22 -0.04 1.21 1.09 1fq8A1 ILE 259 HG23 0.08 -0.03 -0.28 -0.04 0.93 0.66 1fq8A1 ILE 259 HD13 0.04 -0.02 -0.10 -0.04 0.88 0.76 1fq8A1 PHE 260 H 0.35 0.85 0.35 -0.55 8.34 9.34 1fq8A1 PHE 260 HA 0.00 0.18 0.94 -0.75 4.62 4.99 1fq8A1 PHE 260 HB2 -0.30 0.00 0.05 -0.04 3.15 2.86 1fq8A1 PHE 260 HB3 -0.71 -0.03 -0.07 -0.04 3.06 2.21 1fq8A1 PHE 260 HD2 0.07 0.12 -0.04 -0.04 7.28 7.39 1fq8A1 PHE 260 HE2 0.07 -0.01 -0.12 -0.04 7.38 7.28 1fq8A1 PHE 260 HZ 0.06 -0.01 -0.12 -0.04 7.32 7.21 1fq8A1 ASN 261 H 0.15 0.45 0.31 -0.55 8.53 8.90 1fq8A1 ASN 261 HA 0.11 0.54 1.11 -0.75 4.76 5.77 1fq8A1 ASN 261 HB2 0.14 0.06 -0.26 -0.04 2.88 2.78 1fq8A1 ASN 261 HB3 0.08 -0.16 0.20 -0.04 2.79 2.87 1fq8A1 ASN 261 HD21 0.03 0.02 -0.20 -0.04 7.03 6.84 1fq8A1 ASN 261 HD22 0.09 0.04 -0.21 -0.04 7.74 7.61 1fq8A1 PHE 262 H 0.37 0.63 0.25 -0.55 8.34 9.03 1fq8A1 PHE 262 HA 0.21 0.25 1.05 -0.75 4.62 5.37 1fq8A1 PHE 262 HB2 0.22 0.03 0.12 -0.04 3.15 3.48 1fq8A1 PHE 262 HB3 0.05 0.02 0.03 -0.04 3.06 3.13 1fq8A1 PHE 262 HD2 -0.22 0.06 -0.09 -0.04 7.28 6.99 1fq8A1 PHE 262 HE2 -0.73 0.00 -0.13 -0.04 7.38 6.49 1fq8A1 PHE 262 HZ -1.15 -0.02 -0.13 -0.04 7.32 5.98 1fq8A1 ASN 263 H 0.27 0.53 0.21 -0.55 8.53 8.99 1fq8A1 ASN 263 HA 0.16 0.01 0.38 -0.75 4.76 4.56 1fq8A1 ASN 263 HB2 0.22 -0.10 -0.12 -0.04 2.88 2.84 1fq8A1 ASN 263 HB3 0.35 0.15 0.05 -0.04 2.79 3.30 1fq8A1 ASN 263 HD21 0.17 -0.00 0.12 -0.04 7.03 7.28 1fq8A1 ASN 263 HD22 0.32 0.04 0.15 -0.04 7.74 8.20 1fq8A1 GLY 264 H 0.15 -0.04 -0.54 -0.55 8.43 7.46 1fq8A1 GLY 264 HA2 -0.04 -0.05 0.23 -0.51 4.01 3.64 1fq8A1 GLY 264 HA3 -0.12 0.26 0.88 -0.51 4.01 4.52 1fq8A1 TYR 265 H 0.32 0.51 -0.04 -0.55 8.29 8.53 1fq8A1 TYR 265 HA -0.05 0.19 1.00 -0.75 4.56 4.95 1fq8A1 TYR 265 HB2 0.26 0.01 0.02 -0.04 3.06 3.30 1fq8A1 TYR 265 HB3 -0.28 0.04 0.00 -0.04 2.98 2.70 1fq8A1 TYR 265 HD2 0.06 0.05 -0.03 -0.04 7.15 7.19 1fq8A1 TYR 265 HE2 0.07 0.01 0.01 -0.04 6.85 6.89 1fq8A1 ASN 266 H -0.14 0.17 0.17 -0.55 8.53 8.17 1fq8A1 ASN 266 HA -0.04 0.40 0.86 -0.75 4.76 5.23 1fq8A1 ASN 266 HB2 -0.10 -0.02 0.09 -0.04 2.88 2.80 1fq8A1 ASN 266 HB3 -0.04 0.00 -0.13 -0.04 2.79 2.58 1fq8A1 ASN 266 HD21 -0.06 0.00 -0.10 -0.04 7.03 6.84 1fq8A1 ASN 266 HD22 -0.05 -0.01 -0.05 -0.04 7.74 7.60 1fq8A1 PHE 267 H 0.09 0.68 0.31 -0.55 8.34 8.87 1fq8A1 PHE 267 HA 0.08 0.08 0.72 -0.75 4.62 4.75 1fq8A1 PHE 267 HB2 -0.05 -0.06 0.06 -0.04 3.15 3.06 1fq8A1 PHE 267 HB3 -0.54 0.06 -0.03 -0.04 3.06 2.50 1fq8A1 PHE 267 HD2 -0.31 0.03 -0.10 -0.04 7.28 6.86 1fq8A1 PHE 267 HE2 0.08 0.03 -0.10 -0.04 7.38 7.35 1fq8A1 PHE 267 HZ -0.04 0.01 -0.11 -0.04 7.32 7.15 1fq8A1 THR 268 H 0.33 0.19 0.15 -0.55 8.28 8.40 1fq8A1 THR 268 HA 0.25 0.34 1.19 -0.75 4.39 5.42 1fq8A1 THR 268 HB 0.14 -0.01 0.05 -0.04 4.32 4.46 1fq8A1 THR 268 HG23 0.12 0.02 -0.17 -0.04 1.22 1.15 1fq8A1 ILE 269 H 0.26 0.64 0.36 -0.55 8.25 8.96 1fq8A1 ILE 269 HA 0.19 0.19 1.00 -0.75 4.18 4.80 1fq8A1 ILE 269 HB 0.22 -0.05 0.15 -0.04 1.89 2.17 1fq8A1 ILE 269 HG12 0.67 0.00 -0.08 -0.04 1.49 2.04 1fq8A1 ILE 269 HG13 0.42 -0.06 0.06 -0.04 1.21 1.59 1fq8A1 ILE 269 HG23 0.19 0.01 -0.21 -0.04 0.93 0.88 1fq8A1 ILE 269 HD13 0.40 -0.02 -0.21 -0.04 0.88 1.01 1fq8A1 GLY 270 H 0.13 0.15 0.18 -0.55 8.43 8.35 1fq8A1 GLY 270 HA2 0.15 0.19 0.52 -0.51 4.01 4.35 1fq8A1 GLY 270 HA3 0.10 0.05 0.38 -0.51 4.01 4.03 1fq8A1 PRO 271 HA -1.56 0.12 0.59 -0.51 4.44 3.08 1fq8A1 PRO 271 HB2 -0.52 -0.03 0.03 -0.04 2.28 1.71 1fq8A1 PRO 271 HB3 -0.30 0.11 0.01 -0.04 2.02 1.79 1fq8A1 PRO 271 HG2 -0.33 0.03 0.04 -0.04 2.03 1.73 1fq8A1 PRO 271 HG3 -0.10 0.24 0.02 -0.04 2.03 2.16 1fq8A1 PRO 271 HD2 0.04 0.04 0.17 -0.04 3.68 3.89 1fq8A1 PRO 271 HD3 0.06 0.18 -0.04 -0.04 3.65 3.81 1fq8A1 TYR 272 H -0.00 0.08 -0.35 -0.55 8.29 7.47 1fq8A1 TYR 272 HA -0.11 0.16 0.53 -0.75 4.56 4.39 1fq8A1 TYR 272 HB2 -0.04 -0.04 0.02 -0.04 3.06 2.95 1fq8A1 TYR 272 HB3 -0.04 0.03 0.03 -0.04 2.98 2.96 1fq8A1 TYR 272 HD2 -0.04 0.00 -0.02 -0.04 7.15 7.05 1fq8A1 TYR 272 HE2 -0.03 0.02 -0.09 -0.04 6.85 6.71 1fq8A1 ASP 273 H -0.02 0.02 -0.48 -0.55 8.40 7.37 1fq8A1 ASP 273 HA 0.06 0.17 0.62 -0.75 4.63 4.74 1fq8A1 ASP 273 HB2 0.13 0.08 0.16 -0.04 2.71 3.04 1fq8A1 ASP 273 HB3 0.14 0.12 0.04 -0.04 2.70 2.96 1fq8A1 TYR 274 H 0.00 0.50 0.05 -0.55 8.29 8.29 1fq8A1 TYR 274 HA 0.09 0.10 0.42 -0.75 4.56 4.41 1fq8A1 TYR 274 HB2 0.07 -0.11 0.11 -0.04 3.06 3.09 1fq8A1 TYR 274 HB3 0.13 -0.02 0.00 -0.04 2.98 3.05 1fq8A1 TYR 274 HD2 0.04 -0.05 -0.11 -0.04 7.15 6.99 1fq8A1 TYR 274 HE2 -0.01 0.05 -0.11 -0.04 6.85 6.74 1fq8A1 THR 275 H -0.13 0.12 -0.93 -0.55 8.28 6.79 1fq8A1 THR 275 HA -0.00 0.16 1.21 -0.75 4.39 5.00 1fq8A1 THR 275 HB -0.08 -0.05 0.05 -0.04 4.32 4.20 1fq8A1 THR 275 HG23 -0.18 -0.05 -0.20 -0.04 1.22 0.75 1fq8A1 LEU 276 H -0.01 0.60 0.28 -0.55 8.37 8.69 1fq8A1 LEU 276 HA 0.01 0.20 0.94 -0.75 4.35 4.75 1fq8A1 LEU 276 HB2 0.03 0.12 -0.30 -0.04 1.64 1.44 1fq8A1 LEU 276 HB3 0.01 -0.02 -0.07 -0.04 1.64 1.52 1fq8A1 LEU 276 HG 0.00 0.03 -0.23 -0.04 1.64 1.40 1fq8A1 LEU 276 HD13 0.02 0.02 -0.02 -0.04 0.93 0.91 1fq8A1 LEU 276 HD23 0.02 -0.01 -0.14 -0.04 0.89 0.71 1fq8A1 GLU 277 H 0.01 0.21 0.11 -0.55 8.60 8.39 1fq8A1 GLU 277 HA -0.01 0.16 0.72 -0.75 4.29 4.41 1fq8A1 GLU 277 HB2 0.02 0.04 0.08 -0.04 2.09 2.19 1fq8A1 GLU 277 HB3 0.00 -0.01 0.17 -0.04 1.99 2.11 1fq8A1 GLU 277 HG2 0.00 -0.11 -0.08 -0.04 2.34 2.11 1fq8A1 GLU 277 HG3 0.00 0.02 -0.11 -0.04 2.34 2.21 1fq8A1 VAL 278 H -0.02 0.74 0.12 -0.55 8.24 8.53 1fq8A1 VAL 278 HA -0.02 0.20 0.97 -0.75 4.13 4.53 1fq8A1 VAL 278 HB -0.02 0.04 0.17 -0.04 2.12 2.27 1fq8A1 VAL 278 HG13 -0.02 -0.01 -0.01 -0.04 0.97 0.90 1fq8A1 VAL 278 HG23 -0.01 0.00 -0.20 -0.04 0.95 0.70 1fq8A1 SER 279 H -0.01 0.18 -0.02 -0.55 8.46 8.05 1fq8A1 SER 279 HA -0.00 0.02 0.33 -0.75 4.49 4.09 1fq8A1 SER 279 HB2 0.00 0.23 0.01 -0.04 3.95 4.15 1fq8A1 SER 279 HB3 0.02 -0.00 0.19 -0.04 3.93 4.09 1fq8A1 GLY 280 H -0.01 0.06 -0.10 -0.55 8.43 7.84 1fq8A1 GLY 280 HA2 -0.00 -0.02 0.31 -0.51 4.01 3.78 1fq8A1 GLY 280 HA3 -0.00 0.14 0.44 -0.51 4.01 4.08 1fq8A1 SER 281 H -0.03 0.32 -0.59 -0.55 8.46 7.61 1fq8A1 SER 281 HA -0.06 0.17 1.06 -0.75 4.49 4.91 1fq8A1 SER 281 HB2 -0.13 0.03 0.00 -0.04 3.95 3.81 1fq8A1 SER 281 HB3 -0.12 -0.00 0.05 -0.04 3.93 3.81 1fq8A1 CYS 282 H -0.05 0.17 0.22 -0.55 8.50 8.29 1fq8A1 CYS 282 HA -0.03 0.34 1.08 -0.75 4.58 5.21 1fq8A1 CYS 282 HB2 -0.04 0.09 0.05 -0.04 2.97 3.02 1fq8A1 CYS 282 HB3 -0.05 0.04 -0.08 -0.04 2.97 2.84 1fq8A1 ILE 283 H -0.02 0.74 0.42 -0.55 8.25 8.85 1fq8A1 ILE 283 HA -0.01 0.18 1.28 -0.75 4.18 4.88 1fq8A1 ILE 283 HB 0.02 0.12 0.07 -0.04 1.89 2.06 1fq8A1 ILE 283 HG12 -0.01 0.01 -0.06 -0.04 1.49 1.39 1fq8A1 ILE 283 HG13 0.01 -0.09 -0.08 -0.04 1.21 1.01 1fq8A1 ILE 283 HG23 -0.04 -0.03 -0.24 -0.04 0.93 0.59 1fq8A1 ILE 283 HD13 0.01 0.01 -0.11 -0.04 0.88 0.75 1fq8A1 SER 284 H 0.07 0.63 0.24 -0.55 8.46 8.85 1fq8A1 SER 284 HA 0.07 0.13 0.63 -0.75 4.49 4.57 1fq8A1 SER 284 HB2 0.07 -0.01 0.02 -0.04 3.95 3.99 1fq8A1 SER 284 HB3 0.06 0.05 0.11 -0.04 3.93 4.10 1fq8A1 ALA 285 H 0.12 0.74 0.33 -0.55 8.40 9.04 1fq8A1 ALA 285 HA 0.06 0.14 0.66 -0.75 4.34 4.45 1fq8A1 ALA 285 HB3 0.11 -0.02 -0.04 -0.04 1.41 1.41 1fq8A1 ILE 286 H 0.04 0.05 -0.24 -0.55 8.25 7.56 1fq8A1 ILE 286 HA 0.03 0.16 0.81 -0.75 4.18 4.42 1fq8A1 ILE 286 HB -0.07 -0.00 0.10 -0.04 1.89 1.87 1fq8A1 ILE 286 HG12 0.06 -0.01 0.00 -0.04 1.49 1.50 1fq8A1 ILE 286 HG13 -0.07 -0.00 -0.06 -0.04 1.21 1.04 1fq8A1 ILE 286 HG23 -0.07 -0.01 -0.13 -0.04 0.93 0.68 1fq8A1 ILE 286 HD13 0.09 0.00 -0.17 -0.04 0.88 0.76 1fq8A1 THR 287 H 0.01 0.62 0.36 -0.55 8.28 8.72 1fq8A1 THR 287 HA -0.02 0.21 0.84 -0.75 4.39 4.67 1fq8A1 THR 287 HB 0.03 0.08 0.10 -0.04 4.32 4.48 1fq8A1 THR 287 HG23 0.03 -0.02 -0.15 -0.04 1.22 1.04 1fq8A1 PRO 288 HA -0.00 0.27 1.02 -0.51 4.44 5.21 1fq8A1 PRO 288 HB2 0.01 -0.07 0.01 -0.04 2.28 2.19 1fq8A1 PRO 288 HB3 -0.01 0.01 0.02 -0.04 2.02 1.99 1fq8A1 PRO 288 HG2 0.06 0.03 0.14 -0.04 2.03 2.22 1fq8A1 PRO 288 HG3 0.13 0.04 0.05 -0.04 2.03 2.20 1fq8A1 PRO 288 HD2 0.09 0.12 0.24 -0.04 3.68 4.09 1fq8A1 PRO 288 HD3 -0.06 0.18 0.08 -0.04 3.65 3.81 1fq8A1 MET 289 H -0.00 0.68 0.15 -0.55 8.47 8.75 1fq8A1 MET 289 HA -0.11 0.09 0.64 -0.75 4.52 4.39 1fq8A1 MET 289 HB2 -0.03 0.08 -0.33 -0.04 2.15 1.82 1fq8A1 MET 289 HB3 0.01 -0.03 -0.07 -0.04 2.03 1.90 1fq8A1 MET 289 HG2 -0.06 -0.04 -0.13 -0.04 2.63 2.35 1fq8A1 MET 289 HG3 -0.84 -0.02 -0.32 -0.04 2.56 1.34 1fq8A1 MET 289 HE3 -0.03 0.03 0.02 -0.04 2.10 2.08 1fq8A1 ASP 290 H -0.18 0.22 0.11 -0.55 8.40 8.01 1fq8A1 ASP 290 HA -0.05 0.15 1.18 -0.75 4.63 5.16 1fq8A1 ASP 290 HB2 -0.07 0.04 0.14 -0.04 2.71 2.77 1fq8A1 ASP 290 HB3 -0.04 0.09 -0.05 -0.04 2.70 2.67 1fq8A1 PHE 291 H 0.14 0.11 0.18 -0.55 8.34 8.22 1fq8A1 PHE 291 HA 0.01 0.23 0.85 -0.75 4.62 4.96 1fq8A1 PHE 291 HB2 -0.01 -0.11 0.13 -0.04 3.15 3.12 1fq8A1 PHE 291 HB3 0.02 0.05 0.03 -0.04 3.06 3.12 1fq8A1 PHE 291 HD2 0.01 0.04 -0.03 -0.04 7.28 7.27 1fq8A1 PHE 291 HE2 0.01 0.02 -0.15 -0.04 7.38 7.21 1fq8A1 PHE 291 HZ -0.01 -0.04 -0.13 -0.04 7.32 7.10 1fq8A1 PRO 292 HA 0.04 0.03 0.45 -0.51 4.44 4.44 1fq8A1 PRO 292 HB2 0.04 0.20 0.01 -0.04 2.28 2.49 1fq8A1 PRO 292 HB3 0.03 0.01 0.12 -0.04 2.02 2.13 1fq8A1 PRO 292 HG2 0.10 -0.02 0.03 -0.04 2.03 2.11 1fq8A1 PRO 292 HG3 0.06 0.06 0.07 -0.04 2.03 2.18 1fq8A1 PRO 292 HD2 0.19 0.06 0.27 -0.04 3.68 4.15 1fq8A1 PRO 292 HD3 0.02 0.20 0.19 -0.04 3.65 4.03 1fq8A1 GLU 293 H 0.03 0.06 0.12 -0.55 8.60 8.26 1fq8A1 GLU 293 HA 0.03 0.28 0.30 -0.75 4.29 4.15 1fq8A1 GLU 293 HB2 0.01 -0.09 0.12 -0.04 2.09 2.09 1fq8A1 GLU 293 HB3 0.01 0.01 -0.06 -0.04 1.99 1.91 1fq8A1 GLU 293 HG2 0.00 -0.02 0.02 -0.04 2.34 2.30 1fq8A1 GLU 293 HG3 0.00 0.34 -0.05 -0.04 2.34 2.59 1fq8A1 PRO 294 HA 0.01 0.08 0.30 -0.51 4.44 4.31 1fq8A1 PRO 294 HB2 0.00 0.04 -0.01 -0.04 2.28 2.26 1fq8A1 PRO 294 HB3 0.00 -0.00 0.09 -0.04 2.02 2.07 1fq8A1 PRO 294 HG2 0.00 0.01 0.03 -0.04 2.03 2.03 1fq8A1 PRO 294 HG3 0.00 0.00 0.07 -0.04 2.03 2.07 1fq8A1 PRO 294 HD2 0.02 0.04 0.07 -0.04 3.68 3.77 1fq8A1 PRO 294 HD3 0.01 0.11 0.41 -0.04 3.65 4.15 1fq8A1 VAL 295 H 0.04 0.18 -0.20 -0.55 8.24 7.72 1fq8A1 VAL 295 HA 0.02 0.04 0.48 -0.75 4.13 3.92 1fq8A1 VAL 295 HB 0.13 -0.05 0.06 -0.04 2.12 2.22 1fq8A1 VAL 295 HG13 0.01 -0.03 -0.11 -0.04 0.97 0.80 1fq8A1 VAL 295 HG23 0.06 -0.00 -0.05 -0.04 0.95 0.91 1fq8A1 GLY 296 H 0.12 0.33 -0.28 -0.55 8.43 8.05 1fq8A1 GLY 296 HA2 0.05 -0.10 0.16 -0.51 4.01 3.61 1fq8A1 GLY 296 HA3 0.10 0.18 0.28 -0.51 4.01 4.06 1fq8A1 PRO 297 HA -0.02 -0.08 0.47 -0.51 4.44 4.29 1fq8A1 PRO 297 HB2 -0.83 -0.03 0.08 -0.04 2.28 1.46 1fq8A1 PRO 297 HB3 -0.28 -0.07 0.15 -0.04 2.02 1.78 1fq8A1 PRO 297 HG2 -0.66 0.21 0.17 -0.04 2.03 1.72 1fq8A1 PRO 297 HG3 -0.32 -0.04 0.15 -0.04 2.03 1.77 1fq8A1 PRO 297 HD2 -0.11 0.29 0.30 -0.04 3.68 4.12 1fq8A1 PRO 297 HD3 -0.09 0.01 0.43 -0.04 3.65 3.97 1fq8A1 LEU 298 H 0.12 0.12 0.23 -0.55 8.37 8.28 1fq8A1 LEU 298 HA 0.01 0.29 1.07 -0.75 4.35 4.97 1fq8A1 LEU 298 HB2 -0.10 0.19 -0.23 -0.04 1.64 1.47 1fq8A1 LEU 298 HB3 -0.15 -0.13 -0.06 -0.04 1.64 1.25 1fq8A1 LEU 298 HG -0.38 0.09 -0.32 -0.04 1.64 0.98 1fq8A1 LEU 298 HD13 -0.22 -0.01 -0.24 -0.04 0.93 0.42 1fq8A1 LEU 298 HD23 -0.79 -0.02 -0.16 -0.04 0.89 -0.12 1fq8A1 ALA 299 H -0.03 0.80 0.50 -0.55 8.40 9.12 1fq8A1 ALA 299 HA 0.02 0.22 0.90 -0.75 4.34 4.72 1fq8A1 ALA 299 HB3 -0.28 -0.02 0.14 -0.04 1.41 1.21 1fq8A1 ILE 300 H -0.06 0.68 0.25 -0.55 8.25 8.57 1fq8A1 ILE 300 HA -0.21 0.12 0.85 -0.75 4.18 4.18 1fq8A1 ILE 300 HB 0.01 -0.03 0.10 -0.04 1.89 1.93 1fq8A1 ILE 300 HG12 -0.34 -0.01 0.06 -0.04 1.49 1.15 1fq8A1 ILE 300 HG13 -0.30 0.13 -0.47 -0.04 1.21 0.53 1fq8A1 ILE 300 HG23 -0.06 -0.00 -0.11 -0.04 0.93 0.71 1fq8A1 ILE 300 HD13 -0.20 -0.01 -0.12 -0.04 0.88 0.51 1fq8A1 VAL 301 H -0.24 0.52 0.15 -0.55 8.24 8.12 1fq8A1 VAL 301 HA -0.18 0.05 0.92 -0.75 4.13 4.17 1fq8A1 VAL 301 HB -0.40 0.01 0.21 -0.04 2.12 1.90 1fq8A1 VAL 301 HG13 -0.77 0.00 -0.08 -0.04 0.97 0.09 1fq8A1 VAL 301 HG23 -0.48 -0.00 -0.15 -0.04 0.95 0.27 1fq8A1 GLY 302 H -0.04 0.30 0.30 -0.55 8.43 8.46 1fq8A1 GLY 302 HA2 -0.05 0.35 0.72 -0.51 4.01 4.51 1fq8A1 GLY 302 HA3 -0.01 0.23 0.34 -0.51 4.01 4.06 1fq8A1 ASP 303 H 0.01 0.68 0.27 -0.55 8.40 8.81 1fq8A1 ASP 303 HA -0.05 -0.05 0.36 -0.75 4.63 4.14 1fq8A1 ASP 303 HB2 0.10 0.21 0.26 -0.04 2.71 3.24 1fq8A1 ASP 303 HB3 0.16 -0.01 0.04 -0.04 2.70 2.85 1fq8A1 ALA 304 H 0.07 0.23 -0.29 -0.55 8.40 7.86 1fq8A1 ALA 304 HA 0.08 0.11 0.44 -0.75 4.34 4.22 1fq8A1 ALA 304 HB3 0.11 0.04 -0.03 -0.04 1.41 1.49 1fq8A1 PHE 305 H 0.17 0.26 -0.22 -0.55 8.34 8.00 1fq8A1 PHE 305 HA 0.05 0.06 0.49 -0.75 4.62 4.47 1fq8A1 PHE 305 HB2 -0.19 -0.07 -0.04 -0.04 3.15 2.81 1fq8A1 PHE 305 HB3 -0.15 0.15 -0.03 -0.04 3.06 2.99 1fq8A1 PHE 305 HD2 -0.35 0.04 -0.26 -0.04 7.28 6.67 1fq8A1 PHE 305 HE2 -0.36 0.01 -0.17 -0.04 7.38 6.82 1fq8A1 PHE 305 HZ -0.73 -0.01 -0.14 -0.04 7.32 6.40 1fq8A1 LEU 306 H 0.12 0.49 -0.08 -0.55 8.37 8.35 1fq8A1 LEU 306 HA 0.01 0.08 0.50 -0.75 4.35 4.18 1fq8A1 LEU 306 HB2 -0.09 -0.01 -0.05 -0.04 1.64 1.45 1fq8A1 LEU 306 HB3 -0.04 0.11 0.15 -0.04 1.64 1.81 1fq8A1 LEU 306 HG 0.10 0.09 -0.14 -0.04 1.64 1.65 1fq8A1 LEU 306 HD13 -0.12 -0.04 -0.28 -0.04 0.93 0.45 1fq8A1 LEU 306 HD23 0.09 -0.02 -0.13 -0.04 0.89 0.79 1fq8A1 ARG 307 H -0.04 0.45 -0.24 -0.55 8.46 8.08 1fq8A1 ARG 307 HA -0.18 0.10 0.56 -0.75 4.34 4.07 1fq8A1 ARG 307 HB2 -0.02 0.01 -0.01 -0.04 1.90 1.84 1fq8A1 ARG 307 HB3 -0.05 -0.09 -0.03 -0.04 1.80 1.59 1fq8A1 ARG 307 HG2 -0.06 -0.08 -0.06 -0.04 1.67 1.43 1fq8A1 ARG 307 HG3 0.01 0.54 0.15 -0.04 1.67 2.33 1fq8A1 ARG 307 HD2 0.03 -0.16 -0.07 -0.04 3.22 2.98 1fq8A1 ARG 307 HD3 0.16 0.06 0.01 -0.04 3.22 3.40 1fq8A1 LYS 308 H -0.10 0.33 -0.31 -0.55 8.42 7.78 1fq8A1 LYS 308 HA -0.17 0.13 0.80 -0.75 4.32 4.32 1fq8A1 LYS 308 HB2 -0.13 0.15 0.11 -0.04 1.87 1.97 1fq8A1 LYS 308 HB3 -0.43 -0.02 0.16 -0.04 1.79 1.45 1fq8A1 LYS 308 HG2 -0.03 0.03 0.03 -0.04 1.46 1.45 1fq8A1 LYS 308 HG3 -0.04 -0.07 0.12 -0.04 1.46 1.42 1fq8A1 LYS 308 HD2 -0.08 0.11 -0.08 -0.04 1.69 1.60 1fq8A1 LYS 308 HD3 -0.03 -0.07 -0.02 -0.04 1.68 1.52 1fq8A1 LYS 308 HE2 -0.15 0.04 0.11 -0.04 2.99 2.95 1fq8A1 LYS 308 HE3 -0.06 0.01 0.02 -0.04 2.99 2.93 1fq8A1 TYR 309 H -0.07 0.33 -0.35 -0.55 8.29 7.65 1fq8A1 TYR 309 HA -0.05 0.08 1.07 -0.75 4.56 4.91 1fq8A1 TYR 309 HB2 -0.37 -0.03 -0.05 -0.04 3.06 2.57 1fq8A1 TYR 309 HB3 -0.14 -0.01 -0.07 -0.04 2.98 2.72 1fq8A1 TYR 309 HD2 -0.41 0.06 -0.24 -0.04 7.15 6.52 1fq8A1 TYR 309 HE2 -0.00 0.03 -0.07 -0.04 6.85 6.77 1fq8A1 TYR 310 H 0.17 0.52 0.26 -0.55 8.29 8.68 1fq8A1 TYR 310 HA 0.05 0.19 0.70 -0.75 4.56 4.74 1fq8A1 TYR 310 HB2 0.14 0.02 0.01 -0.04 3.06 3.18 1fq8A1 TYR 310 HB3 -0.12 -0.05 0.07 -0.04 2.98 2.84 1fq8A1 TYR 310 HD2 -0.18 -0.02 -0.13 -0.04 7.15 6.79 1fq8A1 TYR 310 HE2 0.03 -0.05 -0.23 -0.04 6.85 6.56 1fq8A1 SER 311 H -0.34 0.44 0.42 -0.55 8.46 8.42 1fq8A1 SER 311 HA -0.38 0.33 1.12 -0.75 4.49 4.81 1fq8A1 SER 311 HB2 -0.54 -0.05 -0.03 -0.04 3.95 3.28 1fq8A1 SER 311 HB3 -0.21 0.07 -0.05 -0.04 3.93 3.71 1fq8A1 ILE 312 H -0.58 0.51 0.29 -0.55 8.25 7.92 1fq8A1 ILE 312 HA -0.29 0.26 1.02 -0.75 4.18 4.42 1fq8A1 ILE 312 HB -0.34 -0.11 0.20 -0.04 1.89 1.60 1fq8A1 ILE 312 HG12 -0.20 0.02 -0.19 -0.04 1.49 1.07 1fq8A1 ILE 312 HG13 -0.43 -0.01 -0.41 -0.04 1.21 0.32 1fq8A1 ILE 312 HG23 0.12 0.01 -0.21 -0.04 0.93 0.81 1fq8A1 ILE 312 HD13 -0.27 -0.01 -0.20 -0.04 0.88 0.36 1fq8A1 TYR 313 H -0.39 0.40 0.21 -0.55 8.29 7.96 1fq8A1 TYR 313 HA -0.87 0.12 0.91 -0.75 4.56 3.96 1fq8A1 TYR 313 HB2 -2.54 -0.04 0.18 -0.04 3.06 0.62 1fq8A1 TYR 313 HB3 -3.23 0.03 0.04 -0.04 2.98 -0.21 1fq8A1 TYR 313 HD2 -1.40 0.03 -0.03 -0.04 7.15 5.71 1fq8A1 TYR 313 HE2 -0.28 0.17 -0.11 -0.04 6.85 6.58 1fq8A1 ASP 314 H -0.09 0.59 0.25 -0.55 8.40 8.61 1fq8A1 ASP 314 HA 0.01 0.20 1.13 -0.75 4.63 5.22 1fq8A1 ASP 314 HB2 0.05 0.05 -0.02 -0.04 2.71 2.74 1fq8A1 ASP 314 HB3 0.03 -0.00 0.19 -0.04 2.70 2.88 1fq8A1 ILE 315 H 0.24 0.53 0.27 -0.55 8.25 8.74 1fq8A1 ILE 315 HA 0.27 0.01 0.45 -0.75 4.18 4.15 1fq8A1 ILE 315 HB 0.20 -0.06 0.04 -0.04 1.89 2.03 1fq8A1 ILE 315 HG12 -0.01 0.04 -0.04 -0.04 1.49 1.44 1fq8A1 ILE 315 HG13 -0.13 -0.05 0.04 -0.04 1.21 1.03 1fq8A1 ILE 315 HG23 0.54 0.01 -0.09 -0.04 0.93 1.35 1fq8A1 ILE 315 HD13 -0.34 0.01 -0.07 -0.04 0.88 0.44 1fq8A1 GLY 316 H 0.09 0.25 -0.04 -0.55 8.43 8.18 1fq8A1 GLY 316 HA2 0.03 0.10 0.37 -0.51 4.01 4.00 1fq8A1 GLY 316 HA3 0.02 -0.01 0.31 -0.51 4.01 3.82 1fq8A1 ASN 317 H 0.03 0.10 -0.34 -0.55 8.53 7.78 1fq8A1 ASN 317 HA -0.01 0.20 0.74 -0.75 4.76 4.93 1fq8A1 ASN 317 HB2 -0.10 -0.03 -0.09 -0.04 2.88 2.62 1fq8A1 ASN 317 HB3 -0.09 0.02 -0.17 -0.04 2.79 2.50 1fq8A1 ASN 317 HD21 -0.34 0.00 -0.09 -0.04 7.03 6.57 1fq8A1 ASN 317 HD22 -0.56 -0.01 -0.11 -0.04 7.74 7.02 1fq8A1 ASN 318 H 0.15 0.23 -0.15 -0.55 8.53 8.22 1fq8A1 ASN 318 HA 0.30 -0.05 0.36 -0.75 4.76 4.62 1fq8A1 ASN 318 HB2 0.09 0.18 -0.09 -0.04 2.88 3.02 1fq8A1 ASN 318 HB3 0.11 -0.08 0.16 -0.04 2.79 2.94 1fq8A1 ASN 318 HD21 0.09 -0.01 -0.05 -0.04 7.03 7.02 1fq8A1 ASN 318 HD22 0.06 0.04 -0.18 -0.04 7.74 7.62 1fq8A1 ALA 319 H 0.36 0.32 0.10 -0.55 8.40 8.63 1fq8A1 ALA 319 HA 0.22 -0.01 0.62 -0.75 4.34 4.42 1fq8A1 ALA 319 HB3 0.15 0.06 -0.23 -0.04 1.41 1.35 1fq8A1 VAL 320 H 0.14 0.50 0.27 -0.55 8.24 8.60 1fq8A1 VAL 320 HA -0.30 0.28 1.03 -0.75 4.13 4.38 1fq8A1 VAL 320 HB -0.12 0.01 0.15 -0.04 2.12 2.12 1fq8A1 VAL 320 HG13 -0.49 -0.01 -0.19 -0.04 0.97 0.24 1fq8A1 VAL 320 HG23 -0.02 -0.01 -0.01 -0.04 0.95 0.86 1fq8A1 GLY 321 H -0.31 0.54 0.38 -0.55 8.43 8.49 1fq8A1 GLY 321 HA2 -0.60 0.31 1.08 -0.51 4.01 4.30 1fq8A1 GLY 321 HA3 -1.54 -0.05 0.25 -0.51 4.01 2.16 1fq8A1 LEU 322 H -0.47 0.59 0.37 -0.55 8.37 8.31 1fq8A1 LEU 322 HA -0.27 0.33 1.11 -0.75 4.35 4.76 1fq8A1 LEU 322 HB2 -0.27 -0.00 0.09 -0.04 1.64 1.42 1fq8A1 LEU 322 HB3 -0.14 0.01 -0.06 -0.04 1.64 1.41 1fq8A1 LEU 322 HG -0.35 -0.02 -0.29 -0.04 1.64 0.93 1fq8A1 LEU 322 HD13 -0.77 -0.01 -0.12 -0.04 0.93 -0.02 1fq8A1 LEU 322 HD23 -0.22 0.02 -0.13 -0.04 0.89 0.52 1fq8A1 ALA 323 H -0.01 0.59 0.27 -0.55 8.40 8.70 1fq8A1 ALA 323 HA 0.05 0.19 0.77 -0.75 4.34 4.60 1fq8A1 ALA 323 HB3 -0.20 -0.00 -0.23 -0.04 1.41 0.93 1fq8A1 LYS 324 H 0.09 0.20 0.21 -0.55 8.42 8.36 1fq8A1 LYS 324 HA -0.30 0.14 0.54 -0.75 4.32 3.95 1fq8A1 LYS 324 HB2 0.01 0.06 0.26 -0.04 1.87 2.15 1fq8A1 LYS 324 HB3 -0.10 0.16 0.06 -0.04 1.79 1.86 1fq8A1 LYS 324 HG2 -0.00 -0.05 0.15 -0.04 1.46 1.52 1fq8A1 LYS 324 HG3 0.00 -0.03 0.11 -0.04 1.46 1.50 1fq8A1 LYS 324 HD2 -0.05 -0.04 0.04 -0.04 1.69 1.61 1fq8A1 LYS 324 HD3 -0.16 0.09 0.09 -0.04 1.68 1.67 1fq8A1 LYS 324 HE2 0.03 -0.02 0.08 -0.04 2.99 3.04 1fq8A1 LYS 324 HE3 -0.00 -0.04 0.05 -0.04 2.99 2.95 1fq8A1 ALA 325 H -0.16 0.43 0.12 -0.55 8.40 8.24 1fq8A1 ALA 325 HA 0.17 0.13 0.54 -0.75 4.34 4.43 1fq8A1 ALA 325 HB3 0.17 -0.01 -0.04 -0.04 1.41 1.48 1fq8A1 ILE 326 H 0.12 0.44 0.07 -0.55 8.25 8.33 1fq8A1 ILE 326 HA -0.01 0.13 0.34 -0.75 4.18 3.89 1fq8A1 ILE 326 HB -0.11 0.04 -0.31 -0.04 1.89 1.46 1fq8A1 ILE 326 HG12 -0.11 0.01 -0.08 -0.04 1.49 1.28 1fq8A1 ILE 326 HG13 -0.06 -0.03 -0.07 -0.04 1.21 1.02 1fq8A1 ILE 326 HG23 -0.10 0.00 0.02 -0.04 0.93 0.81 1fq8A1 ILE 326 HD13 -0.12 -0.00 -0.39 -0.04 0.88 0.34