============================================================================= 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. PHE 4 1.000 -5.770 5.512 26.364 -99.200 -91.000 TYR 7 0.840 5.642 12.266 22.798 -99.200 -91.000 PHE 12 1.000 10.810 3.849 17.714 -99.200 -91.000 HIS 16 0.900 -0.980 3.154 24.617 -99.200 -91.000 TYR 40 0.840 5.430 -9.681 32.073 -99.200 -91.000 TYR 41 0.840 8.524 -8.306 28.374 -99.200 -91.000 PHE 50 1.000 9.160 2.775 24.988 -99.200 -91.000 PHE 65 1.000 16.239 -8.295 42.351 -99.200 -91.000 HIS 67 0.900 16.662 -18.581 38.215 -99.200 -91.000 PHE 72 1.000 25.979 -12.325 29.828 -99.200 -91.000 TRP 80 1.040 16.701 -10.696 25.559 -99.200 -91.000 TRP6 80 1.020 14.720 -10.055 26.682 -99.200 -91.000 HIS 88 0.900 9.491 -5.210 16.922 -99.200 -91.000 PHE 95 1.000 13.695 2.318 22.914 -99.200 -91.000 TRP 99 1.040 19.669 -3.588 36.888 -99.200 -91.000 TRP6 99 1.020 18.422 -5.402 37.746 -99.200 -91.000 HIS 100 0.900 27.495 -4.231 36.636 -99.200 -91.000 HIS 106 0.900 25.315 -13.748 48.641 -99.200 -91.000 TYR 109 0.840 21.839 -13.665 42.899 -99.200 -91.000 TRP 128 1.040 18.556 -0.523 51.843 -99.200 -91.000 TRP6 128 1.020 16.433 0.019 50.960 -99.200 -91.000 HIS 137 0.900 14.097 -11.548 51.530 -99.200 -91.000 TYR 140 0.840 21.975 -5.908 48.922 -99.200 -91.000 TYR 149 0.840 41.839 -2.290 31.126 -99.200 -91.000 TYR 158 0.840 26.093 -0.135 31.239 -99.200 -91.000 PHE 170 1.000 14.913 -6.201 23.133 -99.200 -91.000 HIS 176 0.900 18.138 0.579 36.516 -99.200 -91.000 HIS 179 0.900 14.767 2.568 40.143 -99.200 -91.000 TYR 181 0.840 19.763 -1.833 41.229 -99.200 -91.000 PHE 186 1.000 31.389 4.584 39.201 -99.200 -91.000 TYR 198 0.840 35.670 7.636 35.797 -99.200 -91.000 PHE 208 1.000 30.007 3.751 35.069 -99.200 -91.000 HIS 235 0.900 16.168 -0.181 45.650 -99.200 -91.000 HIS 260 0.900 29.181 18.982 22.429 -99.200 -91.000 TYR 267 0.840 13.086 6.337 26.962 -99.200 -91.000 HIS 269 0.900 11.221 5.519 32.419 -99.200 -91.000 TYR 275 0.840 3.001 13.533 49.917 -99.200 -91.000 TYR 278 0.840 -0.468 10.176 59.694 -99.200 -91.000 TYR 295 0.840 15.905 15.033 27.782 -99.200 -91.000 PHE 299 1.000 10.751 14.024 32.791 -99.200 -91.000 TYR 305 0.840 3.316 9.494 37.549 -99.200 -91.000 TYR 324 0.840 0.267 4.114 34.465 -99.200 -91.000 PHE 328 1.000 1.304 -2.144 31.172 -99.200 -91.000 TYR 347 0.840 -0.109 -3.818 43.063 -99.200 -91.000 PHE 352 1.000 4.879 -7.544 42.886 -99.200 -91.000 TYR 353 0.840 10.733 -9.253 43.196 -99.200 -91.000 TYR 361 0.840 6.258 -13.558 33.724 -99.200 -91.000 TYR 364 0.840 -1.494 -10.796 38.365 -99.200 -91.000 PHE 366 1.000 -5.448 -10.375 28.433 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hgsA1 ASN 10 HA 0.07 -0.04 0.23 -0.75 4.76 4.27 3hgsA1 ASN 10 HB2 0.05 0.04 0.06 -0.04 2.88 2.99 3hgsA1 ASN 10 HB3 0.13 0.03 0.10 -0.04 2.79 3.00 3hgsA1 ASN 10 HD21 0.22 -0.04 -0.07 -0.04 7.03 7.10 3hgsA1 ASN 10 HD22 0.07 0.15 0.01 -0.04 7.74 7.93 3hgsA1 PRO 11 HA 0.06 0.11 0.39 -0.51 4.44 4.49 3hgsA1 PRO 11 HB2 0.04 -0.03 0.07 -0.04 2.28 2.32 3hgsA1 PRO 11 HB3 0.03 0.10 -0.03 -0.04 2.02 2.09 3hgsA1 PRO 11 HG2 0.04 0.03 0.09 -0.04 2.03 2.15 3hgsA1 PRO 11 HG3 0.04 0.07 0.08 -0.04 2.03 2.18 3hgsA1 PRO 11 HD2 0.06 0.00 0.17 -0.04 3.68 3.88 3hgsA1 PRO 11 HD3 0.05 0.18 0.17 -0.04 3.65 4.02 3hgsA1 LEU 12 H 0.08 0.05 -0.29 -0.55 8.37 7.67 3hgsA1 LEU 12 HA -0.08 0.09 0.34 -0.75 4.35 3.95 3hgsA1 LEU 12 HB2 0.10 0.03 -0.05 -0.04 1.64 1.68 3hgsA1 LEU 12 HB3 -0.36 -0.03 -0.05 -0.04 1.64 1.16 3hgsA1 LEU 12 HG 0.04 -0.05 -0.18 -0.04 1.64 1.42 3hgsA1 LEU 12 HD13 0.06 -0.01 -0.06 -0.04 0.93 0.88 3hgsA1 LEU 12 HD23 -0.01 -0.00 -0.17 -0.04 0.89 0.66 3hgsA1 PHE 13 H 0.21 0.54 -0.44 -0.55 8.34 8.10 3hgsA1 PHE 13 HA 0.10 0.14 1.12 -0.75 4.62 5.23 3hgsA1 PHE 13 HB2 0.02 0.10 0.09 -0.04 3.15 3.32 3hgsA1 PHE 13 HB3 0.04 0.00 0.20 -0.04 3.06 3.27 3hgsA1 PHE 13 HD2 0.01 0.03 -0.09 -0.04 7.28 7.19 3hgsA1 PHE 13 HE2 -0.15 -0.05 -0.16 -0.04 7.38 6.98 3hgsA1 PHE 13 HZ -0.20 0.14 0.04 -0.04 7.32 7.26 3hgsA1 SER 14 H 0.07 0.38 -0.11 -0.55 8.46 8.26 3hgsA1 SER 14 HA 0.09 0.07 0.75 -0.75 4.49 4.64 3hgsA1 SER 14 HB2 0.06 -0.03 0.09 -0.04 3.95 4.04 3hgsA1 SER 14 HB3 0.07 -0.10 0.07 -0.04 3.93 3.93 3hgsA1 PRO 15 HA 0.06 0.26 0.32 -0.51 4.44 4.57 3hgsA1 PRO 15 HB2 0.03 -0.11 -0.04 -0.04 2.28 2.12 3hgsA1 PRO 15 HB3 0.02 0.04 0.03 -0.04 2.02 2.08 3hgsA1 PRO 15 HG2 0.04 -0.08 0.07 -0.04 2.03 2.02 3hgsA1 PRO 15 HG3 0.06 0.11 0.11 -0.04 2.03 2.26 3hgsA1 PRO 15 HD2 0.05 -0.01 0.19 -0.04 3.68 3.87 3hgsA1 PRO 15 HD3 0.07 0.19 0.28 -0.04 3.65 4.16 3hgsA1 TYR 16 H 0.06 0.62 0.20 -0.55 8.29 8.62 3hgsA1 TYR 16 HA -0.01 0.06 0.61 -0.75 4.56 4.46 3hgsA1 TYR 16 HB2 -0.03 0.18 -0.15 -0.04 3.06 3.02 3hgsA1 TYR 16 HB3 -0.05 -0.04 -0.03 -0.04 2.98 2.81 3hgsA1 TYR 16 HD2 -0.03 0.01 -0.12 -0.04 7.15 6.97 3hgsA1 TYR 16 HE2 -0.00 -0.05 -0.07 -0.04 6.85 6.69 3hgsA1 LYS 17 H -0.62 0.15 0.06 -0.55 8.42 7.46 3hgsA1 LYS 17 HA -0.19 0.26 0.85 -0.75 4.32 4.49 3hgsA1 LYS 17 HB2 -0.17 -0.04 -0.01 -0.04 1.87 1.61 3hgsA1 LYS 17 HB3 -0.28 -0.06 0.15 -0.04 1.79 1.56 3hgsA1 LYS 17 HG2 -0.16 0.01 -0.25 -0.04 1.46 1.02 3hgsA1 LYS 17 HG3 -0.13 0.07 -0.30 -0.04 1.46 1.06 3hgsA1 LYS 17 HD2 -0.09 -0.05 -0.07 -0.04 1.69 1.43 3hgsA1 LYS 17 HD3 -0.11 -0.08 -0.03 -0.04 1.68 1.41 3hgsA1 LYS 17 HE2 -0.10 0.06 -0.07 -0.04 2.99 2.84 3hgsA1 LYS 17 HE3 -0.08 -0.11 -0.05 -0.04 2.99 2.71 3hgsA1 MET 18 H -0.07 0.70 0.19 -0.55 8.47 8.75 3hgsA1 MET 18 HA 0.02 0.07 0.76 -0.75 4.52 4.61 3hgsA1 MET 18 HB2 0.17 -0.01 -0.03 -0.04 2.15 2.24 3hgsA1 MET 18 HB3 0.04 0.00 0.18 -0.04 2.03 2.21 3hgsA1 MET 18 HG2 0.13 -0.04 -0.10 -0.04 2.63 2.57 3hgsA1 MET 18 HG3 0.15 0.13 0.02 -0.04 2.56 2.82 3hgsA1 MET 18 HE3 -1.28 -0.01 -0.12 -0.04 2.10 0.65 3hgsA1 GLY 19 H -0.04 0.20 0.02 -0.55 8.43 8.06 3hgsA1 GLY 19 HA2 -0.05 0.02 0.30 -0.51 4.01 3.77 3hgsA1 GLY 19 HA3 -0.02 0.05 0.46 -0.51 4.01 3.99 3hgsA1 LYS 20 H -0.35 0.16 0.22 -0.55 8.42 7.90 3hgsA1 LYS 20 HA -0.21 0.08 0.46 -0.75 4.32 3.90 3hgsA1 LYS 20 HB2 -0.29 -0.02 0.12 -0.04 1.87 1.63 3hgsA1 LYS 20 HB3 -0.31 -0.04 0.11 -0.04 1.79 1.52 3hgsA1 LYS 20 HG2 -1.51 0.02 0.07 -0.04 1.46 -0.00 3hgsA1 LYS 20 HG3 -1.03 0.00 -0.27 -0.04 1.46 0.12 3hgsA1 LYS 20 HD2 -0.46 0.04 -0.00 -0.04 1.69 1.23 3hgsA1 LYS 20 HD3 -0.29 -0.04 0.01 -0.04 1.68 1.32 3hgsA1 LYS 20 HE2 -0.14 -0.01 0.01 -0.04 2.99 2.80 3hgsA1 LYS 20 HE3 -0.25 -0.06 0.04 -0.04 2.99 2.68 3hgsA1 PHE 21 H -0.26 0.50 -0.15 -0.55 8.34 7.87 3hgsA1 PHE 21 HA -0.05 0.07 0.63 -0.75 4.62 4.52 3hgsA1 PHE 21 HB2 -0.13 0.03 0.14 -0.04 3.15 3.15 3hgsA1 PHE 21 HB3 -0.08 0.01 -0.08 -0.04 3.06 2.86 3hgsA1 PHE 21 HD2 -0.04 0.11 0.02 -0.04 7.28 7.33 3hgsA1 PHE 21 HE2 0.13 0.06 0.01 -0.04 7.38 7.54 3hgsA1 PHE 21 HZ 0.12 0.16 0.06 -0.04 7.32 7.62 3hgsA1 ASN 22 H 0.05 0.18 0.14 -0.55 8.53 8.36 3hgsA1 ASN 22 HA -0.03 0.10 0.62 -0.75 4.76 4.69 3hgsA1 ASN 22 HB2 0.01 -0.02 0.21 -0.04 2.88 3.03 3hgsA1 ASN 22 HB3 -0.01 0.01 0.00 -0.04 2.79 2.76 3hgsA1 ASN 22 HD21 -0.04 -0.02 0.02 -0.04 7.03 6.95 3hgsA1 ASN 22 HD22 -0.02 -0.03 0.08 -0.04 7.74 7.73 3hgsA1 LEU 23 H -0.00 0.66 0.31 -0.55 8.37 8.79 3hgsA1 LEU 23 HA -0.04 0.12 0.71 -0.75 4.35 4.39 3hgsA1 LEU 23 HB2 0.05 0.02 0.20 -0.04 1.64 1.86 3hgsA1 LEU 23 HB3 -0.10 0.15 0.15 -0.04 1.64 1.80 3hgsA1 LEU 23 HG 0.00 0.04 0.01 -0.04 1.64 1.65 3hgsA1 LEU 23 HD13 -0.06 -0.03 -0.06 -0.04 0.93 0.74 3hgsA1 LEU 23 HD23 -0.10 -0.03 -0.25 -0.04 0.89 0.47 3hgsA1 SER 24 H -0.08 0.38 0.40 -0.55 8.46 8.61 3hgsA1 SER 24 HA 0.04 0.03 0.53 -0.75 4.49 4.33 3hgsA1 SER 24 HB2 0.12 -0.06 0.09 -0.04 3.95 4.05 3hgsA1 SER 24 HB3 0.05 -0.04 0.12 -0.04 3.93 4.02 3hgsA1 HIS 25 H -0.34 0.27 -0.02 -0.55 8.41 7.78 3hgsA1 HIS 25 HA -0.11 0.27 0.52 -0.75 4.63 4.56 3hgsA1 HIS 25 HB2 -0.75 0.03 0.16 -0.04 3.26 2.67 3hgsA1 HIS 25 HB3 -0.06 0.08 -0.18 -0.04 3.20 3.00 3hgsA1 HIS 25 HD2 0.09 0.07 -0.19 -0.04 6.97 6.90 3hgsA1 HIS 25 HE1 0.04 0.23 0.08 -0.04 7.75 8.05 3hgsA1 ARG 26 H -0.16 0.87 0.32 -0.55 8.46 8.94 3hgsA1 ARG 26 HA -0.07 0.19 0.83 -0.75 4.34 4.54 3hgsA1 ARG 26 HB2 -0.10 -0.07 0.16 -0.04 1.90 1.84 3hgsA1 ARG 26 HB3 -0.12 -0.14 0.28 -0.04 1.80 1.78 3hgsA1 ARG 26 HG2 -0.09 0.00 -0.05 -0.04 1.67 1.49 3hgsA1 ARG 26 HG3 -0.04 0.05 -0.18 -0.04 1.67 1.46 3hgsA1 ARG 26 HD2 -0.04 0.00 0.02 -0.04 3.22 3.16 3hgsA1 ARG 26 HD3 -0.10 0.04 0.04 -0.04 3.22 3.16 3hgsA1 VAL 27 H 0.34 0.14 -0.16 -0.55 8.24 8.01 3hgsA1 VAL 27 HA 0.14 0.13 0.71 -0.75 4.13 4.36 3hgsA1 VAL 27 HB -0.11 0.00 0.09 -0.04 2.12 2.06 3hgsA1 VAL 27 HG13 -0.14 -0.02 -0.21 -0.04 0.97 0.56 3hgsA1 VAL 27 HG23 -0.27 0.00 -0.04 -0.04 0.95 0.60 3hgsA1 VAL 28 H 0.14 0.76 0.40 -0.55 8.24 8.99 3hgsA1 VAL 28 HA 0.03 0.36 1.04 -0.75 4.13 4.81 3hgsA1 VAL 28 HB -0.17 -0.17 -0.26 -0.04 2.12 1.49 3hgsA1 VAL 28 HG13 -0.50 0.05 -0.34 -0.04 0.97 0.14 3hgsA1 VAL 28 HG23 -0.07 0.03 -0.31 -0.04 0.95 0.57 3hgsA1 LEU 29 H -0.20 0.51 0.29 -0.55 8.37 8.42 3hgsA1 LEU 29 HA -0.24 0.11 0.73 -0.75 4.35 4.20 3hgsA1 LEU 29 HB2 -1.11 0.08 0.10 -0.04 1.64 0.67 3hgsA1 LEU 29 HB3 -0.40 -0.15 0.28 -0.04 1.64 1.33 3hgsA1 LEU 29 HG -0.24 0.12 -0.32 -0.04 1.64 1.17 3hgsA1 LEU 29 HD13 -0.69 0.01 0.04 -0.04 0.93 0.25 3hgsA1 LEU 29 HD23 -0.20 -0.02 -0.06 -0.04 0.89 0.57 3hgsA1 ALA 30 H 0.00 0.44 0.15 -0.55 8.40 8.45 3hgsA1 ALA 30 HA -0.08 0.07 0.31 -0.75 4.34 3.88 3hgsA1 ALA 30 HB3 -0.04 -0.05 -0.29 -0.04 1.41 0.99 3hgsA1 PRO 31 HA -0.06 0.25 0.11 -0.51 4.44 4.23 3hgsA1 PRO 31 HB2 -0.19 -0.15 -0.13 -0.04 2.28 1.77 3hgsA1 PRO 31 HB3 -0.12 0.20 -0.11 -0.04 2.02 1.95 3hgsA1 PRO 31 HG2 -0.22 -0.07 -0.03 -0.04 2.03 1.67 3hgsA1 PRO 31 HG3 -0.21 -0.01 -0.09 -0.04 2.03 1.68 3hgsA1 PRO 31 HD2 -0.07 -0.03 0.04 -0.04 3.68 3.59 3hgsA1 PRO 31 HD3 -0.08 0.16 0.03 -0.04 3.65 3.72 3hgsA1 MET 32 H -0.00 0.20 -0.00 -0.55 8.47 8.12 3hgsA1 MET 32 HA -0.14 0.05 0.78 -0.75 4.52 4.46 3hgsA1 MET 32 HB2 -0.03 0.07 0.00 -0.04 2.15 2.15 3hgsA1 MET 32 HB3 -0.13 0.07 -0.14 -0.04 2.03 1.79 3hgsA1 MET 32 HG2 -0.14 -0.07 -0.08 -0.04 2.63 2.29 3hgsA1 MET 32 HG3 -0.10 0.16 -0.61 -0.04 2.56 1.97 3hgsA1 MET 32 HE3 -0.03 0.09 -0.06 -0.04 2.10 2.06 3hgsA1 THR 33 H -0.18 0.13 0.08 -0.55 8.28 7.75 3hgsA1 THR 33 HA -0.03 -0.02 0.54 -0.75 4.39 4.13 3hgsA1 THR 33 HB -0.26 0.02 0.13 -0.04 4.32 4.16 3hgsA1 THR 33 HG23 -0.27 0.02 -0.17 -0.04 1.22 0.76 3hgsA1 ARG 34 H 0.02 -0.08 0.30 -0.55 8.46 8.15 3hgsA1 ARG 34 HA 0.01 0.43 0.97 -0.75 4.34 4.99 3hgsA1 ARG 34 HB2 -0.12 -0.18 0.06 -0.04 1.90 1.61 3hgsA1 ARG 34 HB3 -0.10 0.14 0.10 -0.04 1.80 1.90 3hgsA1 ARG 34 HG2 -0.08 0.14 -0.18 -0.04 1.67 1.50 3hgsA1 ARG 34 HG3 -0.17 0.00 -0.02 -0.04 1.67 1.44 3hgsA1 ARG 34 HD2 -0.14 0.20 -0.32 -0.04 3.22 2.91 3hgsA1 ARG 34 HD3 -0.14 -0.11 -0.14 -0.04 3.22 2.79 3hgsA1 CYS 35 H 0.07 -0.17 0.14 -0.55 8.50 8.00 3hgsA1 CYS 35 HA 0.12 0.16 0.26 -0.75 4.58 4.37 3hgsA1 CYS 35 HB2 0.19 0.29 -0.19 -0.04 2.97 3.23 3hgsA1 CYS 35 HB3 0.22 0.03 0.05 -0.04 2.97 3.24 3hgsA1 ARG 36 H -0.13 -0.07 -0.06 -0.55 8.46 7.64 3hgsA1 ARG 36 HA -0.20 0.29 0.79 -0.75 4.34 4.46 3hgsA1 ARG 36 HB2 -0.65 -0.06 -0.06 -0.04 1.90 1.09 3hgsA1 ARG 36 HB3 -0.38 -0.18 -0.03 -0.04 1.80 1.16 3hgsA1 ARG 36 HG2 -1.42 -0.07 -0.14 -0.04 1.67 -0.00 3hgsA1 ARG 36 HG3 -0.42 0.03 -0.33 -0.04 1.67 0.92 3hgsA1 ARG 36 HD2 -0.30 0.25 -0.41 -0.04 3.22 2.71 3hgsA1 ARG 36 HD3 -0.83 -0.11 -0.24 -0.04 3.22 2.00 3hgsA1 ALA 37 H -0.02 0.18 -0.02 -0.55 8.40 7.99 3hgsA1 ALA 37 HA -0.09 0.09 0.46 -0.75 4.34 4.05 3hgsA1 ALA 37 HB3 -0.03 -0.00 -0.28 -0.04 1.41 1.05 3hgsA1 LEU 38 H -0.10 0.49 -0.05 -0.55 8.37 8.16 3hgsA1 LEU 38 HA -0.21 -0.04 0.24 -0.75 4.35 3.59 3hgsA1 LEU 38 HB2 -0.09 -0.01 0.07 -0.04 1.64 1.56 3hgsA1 LEU 38 HB3 -0.18 -0.03 0.02 -0.04 1.64 1.41 3hgsA1 LEU 38 HG -0.13 0.14 0.16 -0.04 1.64 1.77 3hgsA1 LEU 38 HD13 -0.12 -0.02 0.05 -0.04 0.93 0.81 3hgsA1 LEU 38 HD23 -0.32 0.02 -0.02 -0.04 0.89 0.53 3hgsA1 ASN 39 H 0.65 0.10 0.16 -0.55 8.53 8.89 3hgsA1 ASN 39 HA 0.17 -0.00 0.36 -0.75 4.76 4.54 3hgsA1 ASN 39 HB2 0.04 0.09 -0.25 -0.04 2.88 2.72 3hgsA1 ASN 39 HB3 0.05 -0.00 0.24 -0.04 2.79 3.04 3hgsA1 ASN 39 HD21 0.05 -0.00 0.01 -0.04 7.03 7.05 3hgsA1 ASN 39 HD22 0.04 0.00 0.02 -0.04 7.74 7.76 3hgsA1 ASN 40 H 0.12 0.27 -0.24 -0.55 8.53 8.14 3hgsA1 ASN 40 HA 0.06 0.25 0.02 -0.75 4.76 4.33 3hgsA1 ASN 40 HB2 0.04 0.14 0.08 -0.04 2.88 3.10 3hgsA1 ASN 40 HB3 0.08 -0.12 0.13 -0.04 2.79 2.84 3hgsA1 ASN 40 HD21 0.05 -0.07 0.02 -0.04 7.03 6.99 3hgsA1 ASN 40 HD22 0.08 0.60 0.13 -0.04 7.74 8.50 3hgsA1 ILE 41 H -0.02 0.48 -0.74 -0.55 8.25 7.42 3hgsA1 ILE 41 HA -0.13 0.08 0.73 -0.75 4.18 4.11 3hgsA1 ILE 41 HB -0.06 0.10 -0.00 -0.04 1.89 1.88 3hgsA1 ILE 41 HG12 -0.03 0.21 -0.15 -0.04 1.49 1.47 3hgsA1 ILE 41 HG13 -0.04 -0.06 -0.04 -0.04 1.21 1.02 3hgsA1 ILE 41 HG23 -0.10 0.04 -0.13 -0.04 0.93 0.70 3hgsA1 ILE 41 HD13 -0.08 -0.02 -0.11 -0.04 0.88 0.63 3hgsA1 PRO 42 HA -0.43 -0.05 0.39 -0.51 4.44 3.84 3hgsA1 PRO 42 HB2 -0.51 -0.01 -0.12 -0.04 2.28 1.60 3hgsA1 PRO 42 HB3 -1.13 0.03 -0.01 -0.04 2.02 0.87 3hgsA1 PRO 42 HG2 -1.43 0.12 0.09 -0.04 2.03 0.76 3hgsA1 PRO 42 HG3 -1.39 0.01 0.08 -0.04 2.03 0.69 3hgsA1 PRO 42 HD2 -0.30 0.05 0.28 -0.04 3.68 3.66 3hgsA1 PRO 42 HD3 -0.29 0.24 0.36 -0.04 3.65 3.92 3hgsA1 GLN 43 H -0.17 0.05 0.20 -0.55 8.47 8.01 3hgsA1 GLN 43 HA -0.08 0.26 0.93 -0.75 4.36 4.71 3hgsA1 GLN 43 HB2 -0.07 -0.09 0.10 -0.04 2.15 2.05 3hgsA1 GLN 43 HB3 -0.05 -0.09 0.18 -0.04 2.02 2.01 3hgsA1 GLN 43 HG2 -0.11 0.23 -0.02 -0.04 2.40 2.46 3hgsA1 GLN 43 HG3 -0.10 0.30 0.27 -0.04 2.39 2.83 3hgsA1 GLN 43 HE21 -0.06 -0.07 -0.02 -0.04 6.97 6.78 3hgsA1 GLN 43 HE22 -0.08 0.29 -0.09 -0.04 7.69 7.78 3hgsA1 ALA 44 H -0.02 0.23 0.18 -0.55 8.40 8.24 3hgsA1 ALA 44 HA 0.02 0.12 0.38 -0.75 4.34 4.10 3hgsA1 ALA 44 HB3 0.01 0.04 0.11 -0.04 1.41 1.52 3hgsA1 ALA 45 H 0.02 0.06 -0.31 -0.55 8.40 7.62 3hgsA1 ALA 45 HA 0.12 0.09 0.41 -0.75 4.34 4.22 3hgsA1 ALA 45 HB3 0.11 0.05 0.10 -0.04 1.41 1.62 3hgsA1 LEU 46 H 0.07 0.23 -0.22 -0.55 8.37 7.91 3hgsA1 LEU 46 HA 0.18 0.07 0.41 -0.75 4.35 4.25 3hgsA1 LEU 46 HB2 0.02 0.18 0.17 -0.04 1.64 1.98 3hgsA1 LEU 46 HB3 0.34 0.03 -0.02 -0.04 1.64 1.94 3hgsA1 LEU 46 HG 0.15 0.05 0.04 -0.04 1.64 1.84 3hgsA1 LEU 46 HD13 -0.02 -0.07 -0.08 -0.04 0.93 0.72 3hgsA1 LEU 46 HD23 -0.10 -0.03 0.04 -0.04 0.89 0.76 3hgsA1 GLY 47 H 0.11 0.21 -0.30 -0.55 8.43 7.91 3hgsA1 GLY 47 HA2 0.20 0.02 0.37 -0.51 4.01 4.10 3hgsA1 GLY 47 HA3 0.11 0.05 0.31 -0.51 4.01 3.97 3hgsA1 GLU 48 H 0.10 0.42 -0.04 -0.55 8.60 8.53 3hgsA1 GLU 48 HA 0.07 0.04 0.42 -0.75 4.29 4.07 3hgsA1 GLU 48 HB2 0.07 -0.06 0.10 -0.04 2.09 2.16 3hgsA1 GLU 48 HB3 0.09 0.07 0.14 -0.04 1.99 2.25 3hgsA1 GLU 48 HG2 0.07 0.06 -0.14 -0.04 2.34 2.29 3hgsA1 GLU 48 HG3 0.07 -0.02 0.06 -0.04 2.34 2.41 3hgsA1 TYR 49 H 0.10 0.60 -0.13 -0.55 8.29 8.31 3hgsA1 TYR 49 HA -0.28 0.06 0.43 -0.75 4.56 4.02 3hgsA1 TYR 49 HB2 -0.93 -0.01 0.05 -0.04 3.06 2.12 3hgsA1 TYR 49 HB3 -0.41 0.01 0.22 -0.04 2.98 2.76 3hgsA1 TYR 49 HD2 -1.22 0.06 -0.04 -0.04 7.15 5.91 3hgsA1 TYR 49 HE2 -0.41 0.01 0.00 -0.04 6.85 6.41 3hgsA1 TYR 50 H 0.09 0.68 -0.01 -0.55 8.29 8.51 3hgsA1 TYR 50 HA -0.22 0.05 0.45 -0.75 4.56 4.09 3hgsA1 TYR 50 HB2 0.10 0.09 0.09 -0.04 3.06 3.30 3hgsA1 TYR 50 HB3 0.02 -0.03 -0.06 -0.04 2.98 2.87 3hgsA1 TYR 50 HD2 0.10 0.04 -0.09 -0.04 7.15 7.16 3hgsA1 TYR 50 HE2 0.27 -0.01 -0.05 -0.04 6.85 7.02 3hgsA1 GLU 51 H 0.11 0.53 -0.17 -0.55 8.60 8.52 3hgsA1 GLU 51 HA 0.08 0.01 0.33 -0.75 4.29 3.95 3hgsA1 GLU 51 HB2 0.08 0.00 0.06 -0.04 2.09 2.19 3hgsA1 GLU 51 HB3 0.07 0.03 0.16 -0.04 1.99 2.20 3hgsA1 GLU 51 HG2 0.06 0.02 -0.23 -0.04 2.34 2.15 3hgsA1 GLU 51 HG3 0.06 0.06 -0.01 -0.04 2.34 2.41 3hgsA1 GLN 52 H 0.03 0.55 -0.17 -0.55 8.47 8.33 3hgsA1 GLN 52 HA 0.23 -0.05 0.39 -0.75 4.36 4.18 3hgsA1 GLN 52 HB2 -0.09 0.19 0.17 -0.04 2.15 2.39 3hgsA1 GLN 52 HB3 0.08 -0.11 0.03 -0.04 2.02 1.98 3hgsA1 GLN 52 HG2 0.26 -0.13 0.08 -0.04 2.40 2.57 3hgsA1 GLN 52 HG3 0.07 0.44 0.17 -0.04 2.39 3.03 3hgsA1 GLN 52 HE21 0.16 0.39 0.16 -0.04 6.97 7.64 3hgsA1 GLN 52 HE22 0.23 -0.12 0.05 -0.04 7.69 7.80 3hgsA1 ARG 53 H -0.10 0.23 -0.34 -0.55 8.46 7.70 3hgsA1 ARG 53 HA 0.08 0.35 0.84 -0.75 4.34 4.85 3hgsA1 ARG 53 HB2 -0.31 0.01 0.12 -0.04 1.90 1.69 3hgsA1 ARG 53 HB3 -0.30 -0.15 0.11 -0.04 1.80 1.41 3hgsA1 ARG 53 HG2 0.08 -0.02 0.13 -0.04 1.67 1.83 3hgsA1 ARG 53 HG3 -0.20 -0.09 -0.02 -0.04 1.67 1.32 3hgsA1 ARG 53 HD2 -1.05 0.13 0.02 -0.04 3.22 2.28 3hgsA1 ARG 53 HD3 -0.70 -0.14 -0.01 -0.04 3.22 2.33 3hgsA1 ALA 54 H 0.04 0.36 -0.14 -0.55 8.40 8.12 3hgsA1 ALA 54 HA 0.06 -0.08 0.41 -0.75 4.34 3.97 3hgsA1 ALA 54 HB3 0.07 0.01 0.07 -0.04 1.41 1.52 3hgsA1 THR 55 H 0.12 0.14 0.18 -0.55 8.28 8.18 3hgsA1 THR 55 HA 0.12 0.19 0.75 -0.75 4.39 4.70 3hgsA1 THR 55 HB 0.19 -0.02 0.04 -0.04 4.32 4.49 3hgsA1 THR 55 HG23 0.14 0.04 -0.22 -0.04 1.22 1.14 3hgsA1 ALA 56 H 0.11 0.09 0.13 -0.55 8.40 8.18 3hgsA1 ALA 56 HA 0.07 0.19 0.53 -0.75 4.34 4.38 3hgsA1 ALA 56 HB3 0.07 -0.01 0.16 -0.04 1.41 1.59 3hgsA1 GLY 57 H 0.05 0.71 0.30 -0.55 8.43 8.94 3hgsA1 GLY 57 HA2 0.01 0.12 0.47 -0.51 4.01 4.10 3hgsA1 GLY 57 HA3 0.01 -0.02 0.66 -0.51 4.01 4.15 3hgsA1 GLY 58 H 0.05 0.56 -0.13 -0.55 8.43 8.36 3hgsA1 GLY 58 HA2 -0.39 0.16 0.77 -0.51 4.01 4.03 3hgsA1 GLY 58 HA3 0.10 -0.00 0.26 -0.51 4.01 3.86 3hgsA1 PHE 59 H 0.04 0.27 0.17 -0.55 8.34 8.28 3hgsA1 PHE 59 HA -0.15 0.23 1.02 -0.75 4.62 4.97 3hgsA1 PHE 59 HB2 -0.21 0.05 -0.07 -0.04 3.15 2.87 3hgsA1 PHE 59 HB3 -0.21 -0.02 0.04 -0.04 3.06 2.83 3hgsA1 PHE 59 HD2 -0.34 0.05 -0.18 -0.04 7.28 6.78 3hgsA1 PHE 59 HE2 -0.75 -0.08 -0.28 -0.04 7.38 6.24 3hgsA1 PHE 59 HZ -0.77 -0.07 -0.29 -0.04 7.32 6.15 3hgsA1 LEU 60 H -0.01 0.82 0.39 -0.55 8.37 9.03 3hgsA1 LEU 60 HA -0.37 0.07 0.99 -0.75 4.35 4.29 3hgsA1 LEU 60 HB2 -0.12 -0.04 0.04 -0.04 1.64 1.48 3hgsA1 LEU 60 HB3 -0.15 -0.00 -0.05 -0.04 1.64 1.39 3hgsA1 LEU 60 HG -0.03 0.02 -0.19 -0.04 1.64 1.40 3hgsA1 LEU 60 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.78 3hgsA1 LEU 60 HD23 -0.16 0.04 -0.21 -0.04 0.89 0.52 3hgsA1 ILE 61 H -0.33 0.47 0.12 -0.55 8.25 7.95 3hgsA1 ILE 61 HA -0.21 0.16 0.94 -0.75 4.18 4.31 3hgsA1 ILE 61 HB -0.23 0.05 0.01 -0.04 1.89 1.67 3hgsA1 ILE 61 HG12 -0.71 0.01 -0.29 -0.04 1.49 0.46 3hgsA1 ILE 61 HG13 -1.00 0.01 -0.45 -0.04 1.21 -0.27 3hgsA1 ILE 61 HG23 -0.06 0.01 -0.19 -0.04 0.93 0.65 3hgsA1 ILE 61 HD13 -0.32 -0.03 -0.23 -0.04 0.88 0.26 3hgsA1 THR 62 H -0.14 0.54 0.24 -0.55 8.28 8.37 3hgsA1 THR 62 HA 0.06 0.08 0.36 -0.75 4.39 4.14 3hgsA1 THR 62 HB 0.16 -0.06 0.11 -0.04 4.32 4.49 3hgsA1 THR 62 HG23 -0.32 0.07 -0.05 -0.04 1.22 0.89 3hgsA1 GLU 63 H 0.40 0.10 0.13 -0.55 8.60 8.69 3hgsA1 GLU 63 HA -0.00 -0.15 0.21 -0.75 4.29 3.60 3hgsA1 GLU 63 HB2 0.08 -0.11 -0.07 -0.04 2.09 1.95 3hgsA1 GLU 63 HB3 0.15 0.30 0.14 -0.04 1.99 2.53 3hgsA1 GLU 63 HG2 0.43 -0.11 0.04 -0.04 2.34 2.66 3hgsA1 GLU 63 HG3 0.29 0.17 -0.14 -0.04 2.34 2.62 3hgsA1 GLY 64 H -0.25 -0.02 -0.04 -0.55 8.43 7.58 3hgsA1 GLY 64 HA2 -0.00 0.11 0.29 -0.51 4.01 3.89 3hgsA1 GLY 64 HA3 -0.27 -0.07 0.19 -0.51 4.01 3.34 3hgsA1 THR 65 H 0.23 0.51 0.31 -0.55 8.28 8.79 3hgsA1 THR 65 HA 0.32 0.29 0.91 -0.75 4.39 5.16 3hgsA1 THR 65 HB 0.05 0.02 -0.07 -0.04 4.32 4.28 3hgsA1 THR 65 HG23 0.33 0.00 -0.50 -0.04 1.22 1.01 3hgsA1 MET 66 H 0.23 0.77 0.40 -0.55 8.47 9.32 3hgsA1 MET 66 HA -0.01 0.20 0.50 -0.75 4.52 4.46 3hgsA1 MET 66 HB2 0.35 -0.13 0.20 -0.04 2.15 2.53 3hgsA1 MET 66 HB3 0.10 -0.03 0.07 -0.04 2.03 2.13 3hgsA1 MET 66 HG2 -0.10 -0.06 -0.09 -0.04 2.63 2.33 3hgsA1 MET 66 HG3 0.09 0.17 -0.04 -0.04 2.56 2.73 3hgsA1 MET 66 HE3 0.03 -0.01 0.01 -0.04 2.10 2.08 3hgsA1 ILE 67 H -0.12 0.18 0.25 -0.55 8.25 8.01 3hgsA1 ILE 67 HA 0.07 0.22 0.82 -0.75 4.18 4.53 3hgsA1 ILE 67 HB -0.19 0.12 -0.11 -0.04 1.89 1.66 3hgsA1 ILE 67 HG12 -0.23 0.02 -0.02 -0.04 1.49 1.21 3hgsA1 ILE 67 HG13 -0.20 -0.03 -0.33 -0.04 1.21 0.61 3hgsA1 ILE 67 HG23 -0.16 0.04 -0.12 -0.04 0.93 0.64 3hgsA1 ILE 67 HD13 -0.85 -0.01 -0.14 -0.04 0.88 -0.17 3hgsA1 SER 68 H -0.31 0.15 0.12 -0.55 8.46 7.87 3hgsA1 SER 68 HA -0.93 0.18 0.43 -0.75 4.49 3.41 3hgsA1 SER 68 HB2 -0.29 0.06 0.18 -0.04 3.95 3.86 3hgsA1 SER 68 HB3 -0.21 0.22 -0.13 -0.04 3.93 3.77 3hgsA1 PRO 69 HA -0.30 0.12 0.50 -0.51 4.44 4.25 3hgsA1 PRO 69 HB2 -0.14 0.03 0.07 -0.04 2.28 2.20 3hgsA1 PRO 69 HB3 -0.08 0.06 0.13 -0.04 2.02 2.10 3hgsA1 PRO 69 HG2 -0.11 0.07 0.08 -0.04 2.03 2.03 3hgsA1 PRO 69 HG3 -0.20 0.05 0.05 -0.04 2.03 1.89 3hgsA1 PRO 69 HD2 -0.31 0.13 0.22 -0.04 3.68 3.67 3hgsA1 PRO 69 HD3 -0.81 0.16 0.18 -0.04 3.65 3.14 3hgsA1 THR 70 H -0.24 0.02 -0.29 -0.55 8.28 7.22 3hgsA1 THR 70 HA -0.12 0.39 1.01 -0.75 4.39 4.91 3hgsA1 THR 70 HB -0.04 0.05 0.14 -0.04 4.32 4.42 3hgsA1 THR 70 HG23 -0.06 0.01 -0.07 -0.04 1.22 1.06 3hgsA1 SER 71 H -0.39 0.31 -0.18 -0.55 8.46 7.65 3hgsA1 SER 71 HA -1.29 0.09 0.65 -0.75 4.49 3.19 3hgsA1 SER 71 HB2 -0.63 0.11 0.43 -0.04 3.95 3.82 3hgsA1 SER 71 HB3 -0.62 -0.05 0.12 -0.04 3.93 3.34 3hgsA1 ALA 72 H -0.28 0.22 -0.25 -0.55 8.40 7.54 3hgsA1 ALA 72 HA -0.57 0.11 0.89 -0.75 4.34 4.01 3hgsA1 ALA 72 HB3 -0.19 0.04 0.06 -0.04 1.41 1.28 3hgsA1 GLY 73 H -0.48 0.05 0.17 -0.55 8.43 7.62 3hgsA1 GLY 73 HA2 -0.29 0.09 0.84 -0.51 4.01 4.14 3hgsA1 GLY 73 HA3 -0.15 0.29 0.40 -0.51 4.01 4.05 3hgsA1 PHE 74 H -0.37 0.05 0.13 -0.55 8.34 7.60 3hgsA1 PHE 74 HA -0.34 0.28 0.74 -0.75 4.62 4.55 3hgsA1 PHE 74 HB2 -0.02 -0.15 -0.05 -0.04 3.15 2.90 3hgsA1 PHE 74 HB3 -0.01 0.17 -0.07 -0.04 3.06 3.11 3hgsA1 PHE 74 HD2 0.00 -0.04 -0.20 -0.04 7.28 7.01 3hgsA1 PHE 74 HE2 -0.12 0.00 -0.05 -0.04 7.38 7.17 3hgsA1 PHE 74 HZ 0.13 -0.03 -0.02 -0.04 7.32 7.35 3hgsA1 PRO 75 HA -0.03 0.05 0.68 -0.51 4.44 4.63 3hgsA1 PRO 75 HB2 -0.20 0.04 -0.04 -0.04 2.28 2.04 3hgsA1 PRO 75 HB3 0.14 -0.03 -0.08 -0.04 2.02 2.00 3hgsA1 PRO 75 HG2 0.18 0.12 0.02 -0.04 2.03 2.32 3hgsA1 PRO 75 HG3 0.12 0.11 -0.12 -0.04 2.03 2.11 3hgsA1 PRO 75 HD2 0.22 0.09 0.11 -0.04 3.68 4.05 3hgsA1 PRO 75 HD3 0.02 0.23 -0.07 -0.04 3.65 3.79 3hgsA1 HIS 76 H -0.29 0.11 0.12 -0.55 8.41 7.80 3hgsA1 HIS 76 HA 0.05 -0.09 0.26 -0.75 4.63 4.09 3hgsA1 HIS 76 HB2 0.04 0.33 -0.33 -0.04 3.26 3.27 3hgsA1 HIS 76 HB3 0.00 -0.09 -0.65 -0.04 3.20 2.42 3hgsA1 HIS 76 HD2 0.05 0.20 -0.17 -0.04 6.97 7.00 3hgsA1 HIS 76 HE1 0.02 0.03 0.04 -0.04 7.75 7.80 3hgsA1 VAL 77 H 0.07 0.11 -0.16 -0.55 8.24 7.71 3hgsA1 VAL 77 HA 0.14 0.06 0.78 -0.75 4.13 4.35 3hgsA1 VAL 77 HB 0.25 0.19 0.02 -0.04 2.12 2.54 3hgsA1 VAL 77 HG13 0.21 -0.02 -0.22 -0.04 0.97 0.90 3hgsA1 VAL 77 HG23 0.00 -0.02 -0.06 -0.04 0.95 0.84 3hgsA1 PRO 78 HA 0.04 0.17 0.33 -0.51 4.44 4.47 3hgsA1 PRO 78 HB2 0.29 0.12 -0.02 -0.04 2.28 2.63 3hgsA1 PRO 78 HB3 -0.15 -0.06 -0.02 -0.04 2.02 1.75 3hgsA1 PRO 78 HG2 0.47 0.11 -0.02 -0.04 2.03 2.55 3hgsA1 PRO 78 HG3 0.42 0.00 0.01 -0.04 2.03 2.42 3hgsA1 PRO 78 HD2 0.22 0.12 0.23 -0.04 3.68 4.21 3hgsA1 PRO 78 HD3 0.12 0.02 0.19 -0.04 3.65 3.94 3hgsA1 GLY 79 H 0.07 0.48 0.34 -0.55 8.43 8.78 3hgsA1 GLY 79 HA2 0.28 0.05 0.97 -0.51 4.01 4.79 3hgsA1 GLY 79 HA3 0.13 -0.03 0.39 -0.51 4.01 3.99 3hgsA1 ILE 80 H 0.27 0.52 0.13 -0.55 8.25 8.63 3hgsA1 ILE 80 HA 0.22 0.07 0.53 -0.75 4.18 4.25 3hgsA1 ILE 80 HB 0.20 0.03 -0.26 -0.04 1.89 1.83 3hgsA1 ILE 80 HG12 0.08 -0.03 0.01 -0.04 1.49 1.51 3hgsA1 ILE 80 HG13 0.31 -0.03 -0.02 -0.04 1.21 1.42 3hgsA1 ILE 80 HG23 0.02 0.04 -0.04 -0.04 0.93 0.90 3hgsA1 ILE 80 HD13 -0.29 0.03 -0.10 -0.04 0.88 0.48 3hgsA1 PHE 81 H -0.28 0.03 0.03 -0.55 8.34 7.57 3hgsA1 PHE 81 HA 0.03 0.30 0.85 -0.75 4.62 5.04 3hgsA1 PHE 81 HB2 0.00 0.04 0.05 -0.04 3.15 3.21 3hgsA1 PHE 81 HB3 -0.00 0.09 -0.30 -0.04 3.06 2.81 3hgsA1 PHE 81 HD2 0.01 0.04 -0.25 -0.04 7.28 7.04 3hgsA1 PHE 81 HE2 0.00 0.04 -0.10 -0.04 7.38 7.28 3hgsA1 PHE 81 HZ -0.00 0.08 -0.10 -0.04 7.32 7.25 3hgsA1 THR 82 H -0.28 0.07 -0.03 -0.55 8.28 7.50 3hgsA1 THR 82 HA -0.00 0.31 0.95 -0.75 4.39 4.90 3hgsA1 THR 82 HB -0.07 -0.01 0.12 -0.04 4.32 4.32 3hgsA1 THR 82 HG23 -0.38 0.03 -0.13 -0.04 1.22 0.70 3hgsA1 LYS 83 H 0.01 0.23 0.13 -0.55 8.42 8.23 3hgsA1 LYS 83 HA 0.03 0.16 0.41 -0.75 4.32 4.16 3hgsA1 LYS 83 HB2 0.01 -0.02 0.11 -0.04 1.87 1.92 3hgsA1 LYS 83 HB3 0.02 0.07 0.05 -0.04 1.79 1.88 3hgsA1 LYS 83 HG2 0.03 -0.02 0.07 -0.04 1.46 1.49 3hgsA1 LYS 83 HG3 0.02 0.05 0.03 -0.04 1.46 1.53 3hgsA1 LYS 83 HD2 0.03 0.05 0.01 -0.04 1.69 1.74 3hgsA1 LYS 83 HD3 0.04 -0.04 -0.10 -0.04 1.68 1.53 3hgsA1 LYS 83 HE2 0.04 -0.01 -0.04 -0.04 2.99 2.94 3hgsA1 LYS 83 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 3hgsA1 GLU 84 H -0.03 0.05 -0.19 -0.55 8.60 7.89 3hgsA1 GLU 84 HA -0.01 0.12 0.39 -0.75 4.29 4.04 3hgsA1 GLU 84 HB2 -0.02 0.01 0.07 -0.04 2.09 2.11 3hgsA1 GLU 84 HB3 -0.06 -0.04 0.02 -0.04 1.99 1.88 3hgsA1 GLU 84 HG2 -0.04 0.03 -0.17 -0.04 2.34 2.11 3hgsA1 GLU 84 HG3 -0.02 0.02 0.02 -0.04 2.34 2.31 3hgsA1 GLN 85 H -0.07 0.04 -0.28 -0.55 8.47 7.61 3hgsA1 GLN 85 HA -0.09 0.09 0.51 -0.75 4.36 4.12 3hgsA1 GLN 85 HB2 -0.03 -0.04 0.05 -0.04 2.15 2.09 3hgsA1 GLN 85 HB3 0.02 0.33 0.11 -0.04 2.02 2.44 3hgsA1 GLN 85 HG2 -0.16 0.17 0.06 -0.04 2.40 2.44 3hgsA1 GLN 85 HG3 -0.20 -0.15 0.01 -0.04 2.39 2.01 3hgsA1 GLN 85 HE21 -0.61 -0.06 -0.00 -0.04 6.97 6.25 3hgsA1 GLN 85 HE22 -0.22 0.19 -0.03 -0.04 7.69 7.59 3hgsA1 VAL 86 H 0.08 0.36 -0.16 -0.55 8.24 7.96 3hgsA1 VAL 86 HA 0.30 0.05 0.35 -0.75 4.13 4.08 3hgsA1 VAL 86 HB 0.07 0.10 0.17 -0.04 2.12 2.42 3hgsA1 VAL 86 HG13 0.09 0.02 -0.18 -0.04 0.97 0.86 3hgsA1 VAL 86 HG23 0.10 0.04 -0.05 -0.04 0.95 0.99 3hgsA1 ARG 87 H 0.05 0.49 -0.19 -0.55 8.46 8.26 3hgsA1 ARG 87 HA 0.05 0.05 0.40 -0.75 4.34 4.09 3hgsA1 ARG 87 HB2 0.01 0.11 0.19 -0.04 1.90 2.17 3hgsA1 ARG 87 HB3 0.01 -0.03 -0.03 -0.04 1.80 1.71 3hgsA1 ARG 87 HG2 0.03 0.00 0.05 -0.04 1.67 1.71 3hgsA1 ARG 87 HG3 0.03 0.04 0.04 -0.04 1.67 1.74 3hgsA1 ARG 87 HD2 0.01 -0.01 0.00 -0.04 3.22 3.18 3hgsA1 ARG 87 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.17 3hgsA1 GLU 88 H 0.01 0.39 -0.18 -0.55 8.60 8.27 3hgsA1 GLU 88 HA -0.02 0.01 0.51 -0.75 4.29 4.04 3hgsA1 GLU 88 HB2 -0.17 0.08 0.19 -0.04 2.09 2.14 3hgsA1 GLU 88 HB3 -0.15 0.00 0.02 -0.04 1.99 1.83 3hgsA1 GLU 88 HG2 -0.05 0.21 0.12 -0.04 2.34 2.58 3hgsA1 GLU 88 HG3 -0.09 0.02 0.03 -0.04 2.34 2.26 3hgsA1 TRP 89 H 0.21 0.58 -0.07 -0.55 7.97 8.14 3hgsA1 TRP 89 HA 0.04 -0.04 0.49 -0.75 4.62 4.36 3hgsA1 TRP 89 HB2 0.10 0.13 0.20 -0.04 3.23 3.62 3hgsA1 TRP 89 HB3 0.13 -0.00 -0.02 -0.04 3.23 3.30 3hgsA1 TRP 89 HD1 0.09 -0.06 -0.12 -0.04 7.22 7.09 3hgsA1 TRP 89 HE1 0.07 0.11 -0.18 -0.04 10.20 10.16 3hgsA1 TRP 89 HE3 0.10 -0.04 0.05 -0.04 7.59 7.66 3hgsA1 TRP 89 HZ2 0.11 0.01 -0.12 -0.04 7.44 7.40 3hgsA1 TRP 89 HZ3 0.14 -0.00 -0.06 -0.04 7.13 7.17 3hgsA1 TRP 89 HH2 0.21 -0.04 -0.03 -0.04 7.19 7.29 3hgsA1 LYS 90 H 0.16 0.53 -0.10 -0.55 8.42 8.45 3hgsA1 LYS 90 HA -0.03 0.31 0.49 -0.75 4.32 4.34 3hgsA1 LYS 90 HB2 0.04 0.08 0.18 -0.04 1.87 2.13 3hgsA1 LYS 90 HB3 0.02 -0.05 0.06 -0.04 1.79 1.79 3hgsA1 LYS 90 HG2 0.04 0.14 0.24 -0.04 1.46 1.84 3hgsA1 LYS 90 HG3 0.09 0.30 0.14 -0.04 1.46 1.95 3hgsA1 LYS 90 HD2 0.05 -0.05 -0.08 -0.04 1.69 1.57 3hgsA1 LYS 90 HD3 0.04 -0.10 0.03 -0.04 1.68 1.61 3hgsA1 LYS 90 HE2 0.03 -0.07 0.01 -0.04 2.99 2.91 3hgsA1 LYS 90 HE3 0.03 0.18 0.01 -0.04 2.99 3.17 3hgsA1 LYS 91 H 0.05 0.31 -0.25 -0.55 8.42 7.98 3hgsA1 LYS 91 HA 0.02 0.04 0.43 -0.75 4.32 4.05 3hgsA1 LYS 91 HB2 0.02 0.12 0.08 -0.04 1.87 2.05 3hgsA1 LYS 91 HB3 0.02 -0.06 0.05 -0.04 1.79 1.75 3hgsA1 LYS 91 HG2 0.02 -0.02 0.04 -0.04 1.46 1.45 3hgsA1 LYS 91 HG3 0.02 0.23 0.13 -0.04 1.46 1.81 3hgsA1 LYS 91 HD2 0.01 -0.05 0.02 -0.04 1.69 1.63 3hgsA1 LYS 91 HD3 0.01 -0.02 0.01 -0.04 1.68 1.63 3hgsA1 LYS 91 HE2 -0.00 0.08 0.00 -0.04 2.99 3.03 3hgsA1 LYS 91 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.93 3hgsA1 ILE 92 H 0.08 0.35 -0.29 -0.55 8.25 7.84 3hgsA1 ILE 92 HA 0.09 -0.01 0.48 -0.75 4.18 3.99 3hgsA1 ILE 92 HB 0.34 0.18 0.15 -0.04 1.89 2.52 3hgsA1 ILE 92 HG12 0.13 -0.13 -0.05 -0.04 1.49 1.40 3hgsA1 ILE 92 HG13 0.05 0.10 -0.00 -0.04 1.21 1.32 3hgsA1 ILE 92 HG23 0.32 -0.01 -0.21 -0.04 0.93 0.99 3hgsA1 ILE 92 HD13 -0.10 -0.01 -0.08 -0.04 0.88 0.65 3hgsA1 VAL 93 H -0.07 0.73 -0.01 -0.55 8.24 8.34 3hgsA1 VAL 93 HA -0.37 -0.04 0.33 -0.75 4.13 3.29 3hgsA1 VAL 93 HB -0.28 0.21 0.13 -0.04 2.12 2.14 3hgsA1 VAL 93 HG13 -0.55 -0.04 -0.28 -0.04 0.97 0.06 3hgsA1 VAL 93 HG23 -1.13 -0.01 -0.14 -0.04 0.95 -0.37 3hgsA1 ASP 94 H -0.06 0.54 -0.27 -0.55 8.40 8.07 3hgsA1 ASP 94 HA 0.03 0.06 0.45 -0.75 4.63 4.42 3hgsA1 ASP 94 HB2 0.01 0.08 0.14 -0.04 2.71 2.90 3hgsA1 ASP 94 HB3 0.03 -0.07 -0.00 -0.04 2.70 2.61 3hgsA1 VAL 95 H 0.01 0.42 -0.15 -0.55 8.24 7.96 3hgsA1 VAL 95 HA 0.04 0.02 0.42 -0.75 4.13 3.85 3hgsA1 VAL 95 HB 0.05 0.10 0.15 -0.04 2.12 2.39 3hgsA1 VAL 95 HG13 0.05 -0.01 -0.08 -0.04 0.97 0.89 3hgsA1 VAL 95 HG23 0.04 0.03 0.07 -0.04 0.95 1.05 3hgsA1 VAL 96 H -0.03 0.40 -0.32 -0.55 8.24 7.74 3hgsA1 VAL 96 HA 0.04 0.09 0.43 -0.75 4.13 3.94 3hgsA1 VAL 96 HB -0.17 0.11 0.06 -0.04 2.12 2.08 3hgsA1 VAL 96 HG13 -0.01 -0.00 -0.31 -0.04 0.97 0.61 3hgsA1 VAL 96 HG23 0.02 0.03 -0.15 -0.04 0.95 0.81 3hgsA1 HIS 97 H -0.04 0.62 -0.05 -0.55 8.41 8.39 3hgsA1 HIS 97 HA 0.02 0.15 0.44 -0.75 4.63 4.49 3hgsA1 HIS 97 HB2 -0.00 0.07 0.20 -0.04 3.26 3.49 3hgsA1 HIS 97 HB3 0.01 -0.07 0.03 -0.04 3.20 3.13 3hgsA1 HIS 97 HD2 0.02 0.23 0.04 -0.04 6.97 7.21 3hgsA1 HIS 97 HE1 -0.01 0.38 0.05 -0.04 7.75 8.12 3hgsA1 ALA 98 H 0.10 0.46 -0.39 -0.55 8.40 8.02 3hgsA1 ALA 98 HA 0.06 -0.01 0.38 -0.75 4.34 4.02 3hgsA1 ALA 98 HB3 0.05 0.03 0.09 -0.04 1.41 1.54 3hgsA1 LYS 99 H 0.08 0.44 -0.65 -0.55 8.42 7.74 3hgsA1 LYS 99 HA 0.05 0.08 0.67 -0.75 4.32 4.37 3hgsA1 LYS 99 HB2 0.07 0.17 0.05 -0.04 1.87 2.12 3hgsA1 LYS 99 HB3 0.07 -0.09 -0.12 -0.04 1.79 1.61 3hgsA1 LYS 99 HG2 0.05 -0.00 -0.07 -0.04 1.46 1.40 3hgsA1 LYS 99 HG3 0.06 0.09 0.03 -0.04 1.46 1.60 3hgsA1 LYS 99 HD2 0.05 -0.04 0.02 -0.04 1.69 1.68 3hgsA1 LYS 99 HD3 0.04 -0.07 -0.02 -0.04 1.68 1.59 3hgsA1 LYS 99 HE2 0.08 -0.02 -0.10 -0.04 2.99 2.90 3hgsA1 LYS 99 HE3 0.06 -0.14 0.02 -0.04 2.99 2.89 3hgsA1 GLY 100 H 0.08 0.60 -0.25 -0.55 8.43 8.32 3hgsA1 GLY 100 HA2 0.06 0.07 0.36 -0.51 4.01 3.99 3hgsA1 GLY 100 HA3 0.06 -0.02 0.60 -0.51 4.01 4.13 3hgsA1 ALA 101 H 0.11 0.22 -0.13 -0.55 8.40 8.05 3hgsA1 ALA 101 HA 0.07 0.10 0.81 -0.75 4.34 4.57 3hgsA1 ALA 101 HB3 0.08 -0.01 0.01 -0.04 1.41 1.45 3hgsA1 VAL 102 H 0.08 0.81 0.43 -0.55 8.24 9.01 3hgsA1 VAL 102 HA 0.12 0.13 0.80 -0.75 4.13 4.42 3hgsA1 VAL 102 HB -0.08 -0.03 0.07 -0.04 2.12 2.05 3hgsA1 VAL 102 HG13 -0.68 -0.01 -0.11 -0.04 0.97 0.14 3hgsA1 VAL 102 HG23 -0.04 0.01 -0.13 -0.04 0.95 0.75 3hgsA1 ILE 103 H 0.22 0.21 0.16 -0.55 8.25 8.29 3hgsA1 ILE 103 HA 0.16 0.38 0.98 -0.75 4.18 4.94 3hgsA1 ILE 103 HB -0.03 0.04 -0.27 -0.04 1.89 1.59 3hgsA1 ILE 103 HG12 0.21 -0.06 -0.36 -0.04 1.49 1.24 3hgsA1 ILE 103 HG13 -0.07 0.07 -0.17 -0.04 1.21 1.01 3hgsA1 ILE 103 HG23 -0.17 -0.01 -0.03 -0.04 0.93 0.68 3hgsA1 ILE 103 HD13 -0.30 -0.01 -0.18 -0.04 0.88 0.34 3hgsA1 PHE 104 H 0.25 0.60 0.30 -0.55 8.34 8.94 3hgsA1 PHE 104 HA 0.08 0.25 0.90 -0.75 4.62 5.09 3hgsA1 PHE 104 HB2 0.22 0.01 -0.11 -0.04 3.15 3.23 3hgsA1 PHE 104 HB3 0.05 -0.09 -0.47 -0.04 3.06 2.51 3hgsA1 PHE 104 HD2 0.14 -0.06 -0.66 -0.04 7.28 6.66 3hgsA1 PHE 104 HE2 -0.24 -0.02 -0.34 -0.04 7.38 6.73 3hgsA1 PHE 104 HZ 0.07 0.14 -0.13 -0.04 7.32 7.36 3hgsA1 CYS 105 H -0.45 0.62 0.35 -0.55 8.50 8.47 3hgsA1 CYS 105 HA -0.61 0.07 0.81 -0.75 4.58 4.09 3hgsA1 CYS 105 HB2 -3.13 0.03 0.01 -0.04 2.97 -0.16 3hgsA1 CYS 105 HB3 -1.08 0.03 0.16 -0.04 2.97 2.05 3hgsA1 GLN 106 H -0.18 0.28 0.04 -0.55 8.47 8.06 3hgsA1 GLN 106 HA -0.03 0.07 0.71 -0.75 4.36 4.35 3hgsA1 GLN 106 HB2 -0.07 0.04 -0.07 -0.04 2.15 2.00 3hgsA1 GLN 106 HB3 -0.06 0.08 -0.14 -0.04 2.02 1.86 3hgsA1 GLN 106 HG2 0.06 -0.07 -0.46 -0.04 2.40 1.89 3hgsA1 GLN 106 HG3 -0.03 0.09 -0.16 -0.04 2.39 2.25 3hgsA1 GLN 106 HE21 -0.58 -0.02 -0.14 -0.04 6.97 6.18 3hgsA1 GLN 106 HE22 -0.30 0.01 -0.20 -0.04 7.69 7.17 3hgsA1 LEU 107 H 0.05 0.52 0.32 -0.55 8.37 8.72 3hgsA1 LEU 107 HA 0.10 0.19 0.61 -0.75 4.35 4.50 3hgsA1 LEU 107 HB2 0.23 -0.08 0.17 -0.04 1.64 1.92 3hgsA1 LEU 107 HB3 0.20 -0.03 -0.01 -0.04 1.64 1.76 3hgsA1 LEU 107 HG -0.03 0.05 -0.00 -0.04 1.64 1.62 3hgsA1 LEU 107 HD13 0.07 -0.01 -0.06 -0.04 0.93 0.89 3hgsA1 LEU 107 HD23 -0.06 0.02 -0.25 -0.04 0.89 0.56 3hgsA1 TRP 108 H 0.26 0.95 0.32 -0.55 7.97 8.94 3hgsA1 TRP 108 HA 0.08 0.12 1.07 -0.75 4.62 5.14 3hgsA1 TRP 108 HB2 0.07 -0.03 -0.27 -0.04 3.23 2.96 3hgsA1 TRP 108 HB3 -0.03 0.04 -0.16 -0.04 3.23 3.05 3hgsA1 TRP 108 HD1 -0.46 -0.00 -0.04 -0.04 7.22 6.67 3hgsA1 TRP 108 HE1 -2.04 0.03 -0.15 -0.04 10.20 8.00 3hgsA1 TRP 108 HE3 -0.06 0.08 -0.39 -0.04 7.59 7.17 3hgsA1 TRP 108 HZ2 -0.65 0.07 -0.09 -0.04 7.44 6.73 3hgsA1 TRP 108 HZ3 -0.18 0.02 -0.08 -0.04 7.13 6.85 3hgsA1 TRP 108 HH2 -0.53 0.04 -0.09 -0.04 7.19 6.57 3hgsA1 HIS 109 H 0.28 0.27 0.20 -0.55 8.41 8.61 3hgsA1 HIS 109 HA -0.32 0.24 0.96 -0.75 4.63 4.75 3hgsA1 HIS 109 HB2 -0.21 0.03 -0.04 -0.04 3.26 3.01 3hgsA1 HIS 109 HB3 0.09 -0.07 0.13 -0.04 3.20 3.31 3hgsA1 HIS 109 HD2 -0.20 0.01 -0.06 -0.04 6.97 6.67 3hgsA1 HIS 109 HE1 -0.07 0.14 -0.01 -0.04 7.75 7.76 3hgsA1 VAL 110 H -0.57 0.61 0.14 -0.55 8.24 7.88 3hgsA1 VAL 110 HA -0.03 0.04 0.59 -0.75 4.13 3.99 3hgsA1 VAL 110 HB 0.09 0.10 -0.05 -0.04 2.12 2.22 3hgsA1 VAL 110 HG13 -1.07 0.00 -0.03 -0.04 0.97 -0.17 3hgsA1 VAL 110 HG23 -0.23 0.10 -0.56 -0.04 0.95 0.22 3hgsA1 GLY 111 H 0.56 0.03 -0.18 -0.55 8.43 8.29 3hgsA1 GLY 111 HA2 0.13 0.06 0.28 -0.51 4.01 3.98 3hgsA1 GLY 111 HA3 0.10 -0.06 0.45 -0.51 4.01 3.98 3hgsA1 ARG 112 H -0.01 0.05 0.19 -0.55 8.46 8.13 3hgsA1 ARG 112 HA 0.02 0.07 0.22 -0.75 4.34 3.89 3hgsA1 ARG 112 HB2 -0.04 0.08 0.07 -0.04 1.90 1.97 3hgsA1 ARG 112 HB3 -0.06 -0.07 -0.00 -0.04 1.80 1.63 3hgsA1 ARG 112 HG2 -0.10 -0.05 0.03 -0.04 1.67 1.51 3hgsA1 ARG 112 HG3 -0.15 0.01 -0.27 -0.04 1.67 1.22 3hgsA1 ARG 112 HD2 -0.10 0.10 -0.01 -0.04 3.22 3.17 3hgsA1 ARG 112 HD3 -0.12 -0.10 -0.04 -0.04 3.22 2.92 3hgsA1 ALA 113 H 0.06 0.35 -0.58 -0.55 8.40 7.68 3hgsA1 ALA 113 HA -0.05 0.12 0.61 -0.75 4.34 4.26 3hgsA1 ALA 113 HB3 0.10 -0.00 0.09 -0.04 1.41 1.55 3hgsA1 SER 114 H 0.21 0.49 -0.42 -0.55 8.46 8.19 3hgsA1 SER 114 HA 0.12 0.10 0.73 -0.75 4.49 4.69 3hgsA1 SER 114 HB2 0.01 0.01 -0.31 -0.04 3.95 3.62 3hgsA1 SER 114 HB3 0.07 -0.01 -0.10 -0.04 3.93 3.84 3hgsA1 HIS 115 H 0.25 0.34 0.17 -0.55 8.41 8.62 3hgsA1 HIS 115 HA 0.02 0.20 0.66 -0.75 4.63 4.75 3hgsA1 HIS 115 HB2 -0.02 0.18 -0.27 -0.04 3.26 3.11 3hgsA1 HIS 115 HB3 0.02 -0.08 -0.08 -0.04 3.20 3.02 3hgsA1 HIS 115 HD2 -0.10 0.23 0.04 -0.04 6.97 7.10 3hgsA1 HIS 115 HE1 -0.10 0.04 0.02 -0.04 7.75 7.67 3hgsA1 GLU 116 H -0.50 0.20 0.15 -0.55 8.60 7.90 3hgsA1 GLU 116 HA -0.03 0.28 0.33 -0.75 4.29 4.12 3hgsA1 GLU 116 HB2 -0.04 -0.04 0.02 -0.04 2.09 1.99 3hgsA1 GLU 116 HB3 -0.09 0.32 0.09 -0.04 1.99 2.28 3hgsA1 GLU 116 HG2 -0.34 -0.12 0.11 -0.04 2.34 1.95 3hgsA1 GLU 116 HG3 -0.16 0.02 0.06 -0.04 2.34 2.23 3hgsA1 VAL 117 H 0.66 0.03 -0.32 -0.55 8.24 8.07 3hgsA1 VAL 117 HA -0.09 0.07 0.34 -0.75 4.13 3.70 3hgsA1 VAL 117 HB -0.25 -0.03 0.05 -0.04 2.12 1.85 3hgsA1 VAL 117 HG13 -1.05 -0.01 -0.19 -0.04 0.97 -0.32 3hgsA1 VAL 117 HG23 -0.30 -0.01 0.02 -0.04 0.95 0.62 3hgsA1 TYR 118 H -0.01 0.37 -0.39 -0.55 8.29 7.72 3hgsA1 TYR 118 HA -0.04 0.12 0.74 -0.75 4.56 4.62 3hgsA1 TYR 118 HB2 -0.04 0.04 0.04 -0.04 3.06 3.06 3hgsA1 TYR 118 HB3 -0.07 -0.02 0.04 -0.04 2.98 2.89 3hgsA1 TYR 118 HD2 -0.06 -0.03 -0.11 -0.04 7.15 6.90 3hgsA1 TYR 118 HE2 -0.17 0.00 -0.25 -0.04 6.85 6.39 3hgsA1 GLN 119 H 0.02 0.40 -0.27 -0.55 8.47 8.07 3hgsA1 GLN 119 HA 0.00 0.23 0.99 -0.75 4.36 4.83 3hgsA1 GLN 119 HB2 -0.00 0.03 0.01 -0.04 2.15 2.15 3hgsA1 GLN 119 HB3 -0.01 -0.05 -0.11 -0.04 2.02 1.81 3hgsA1 GLN 119 HG2 0.05 0.01 -0.23 -0.04 2.40 2.19 3hgsA1 GLN 119 HG3 0.01 0.09 -0.34 -0.04 2.39 2.10 3hgsA1 GLN 119 HE21 -0.07 0.28 0.02 -0.04 6.97 7.15 3hgsA1 GLN 119 HE22 0.01 -0.07 -0.12 -0.04 7.69 7.48 3hgsA1 PRO 120 HA -0.00 0.02 0.42 -0.51 4.44 4.37 3hgsA1 PRO 120 HB2 -0.02 -0.00 0.00 -0.04 2.28 2.22 3hgsA1 PRO 120 HB3 -0.01 0.00 0.08 -0.04 2.02 2.05 3hgsA1 PRO 120 HG2 -0.05 -0.08 -0.05 -0.04 2.03 1.81 3hgsA1 PRO 120 HG3 -0.02 0.08 0.06 -0.04 2.03 2.11 3hgsA1 PRO 120 HD2 -0.03 0.03 0.11 -0.04 3.68 3.75 3hgsA1 PRO 120 HD3 -0.03 0.42 0.24 -0.04 3.65 4.24 3hgsA1 ALA 121 H -0.01 0.11 0.19 -0.55 8.40 8.15 3hgsA1 ALA 121 HA -0.01 0.00 0.34 -0.75 4.34 3.92 3hgsA1 ALA 121 HB3 -0.01 0.02 -0.03 -0.04 1.41 1.35 3hgsA1 GLY 122 H -0.01 0.45 -0.42 -0.55 8.43 7.91 3hgsA1 GLY 122 HA2 -0.02 0.32 0.38 -0.51 4.01 4.18 3hgsA1 GLY 122 HA3 -0.02 -0.12 0.30 -0.51 4.01 3.65 3hgsA1 ALA 123 H -0.02 0.44 -0.46 -0.55 8.40 7.82 3hgsA1 ALA 123 HA -0.02 0.03 0.41 -0.75 4.34 4.01 3hgsA1 ALA 123 HB3 -0.01 -0.03 0.00 -0.04 1.41 1.33 3hgsA1 ALA 124 H -0.02 0.02 0.10 -0.55 8.40 7.95 3hgsA1 ALA 124 HA -0.03 0.14 0.50 -0.75 4.34 4.19 3hgsA1 ALA 124 HB3 -0.02 0.02 0.06 -0.04 1.41 1.43 3hgsA1 PRO 125 HA 0.01 0.04 0.38 -0.51 4.44 4.37 3hgsA1 PRO 125 HB2 0.03 -0.00 -0.14 -0.04 2.28 2.12 3hgsA1 PRO 125 HB3 0.04 0.19 -0.03 -0.04 2.02 2.18 3hgsA1 PRO 125 HG2 0.05 0.10 -0.26 -0.04 2.03 1.89 3hgsA1 PRO 125 HG3 0.03 0.02 -0.21 -0.04 2.03 1.83 3hgsA1 PRO 125 HD2 -0.00 0.19 -0.03 -0.04 3.68 3.80 3hgsA1 PRO 125 HD3 -0.02 0.11 0.07 -0.04 3.65 3.77 3hgsA1 ILE 126 H 0.05 0.09 0.08 -0.55 8.25 7.93 3hgsA1 ILE 126 HA -0.02 0.29 0.79 -0.75 4.18 4.49 3hgsA1 ILE 126 HB -0.04 -0.03 0.08 -0.04 1.89 1.85 3hgsA1 ILE 126 HG12 0.12 0.05 0.04 -0.04 1.49 1.66 3hgsA1 ILE 126 HG13 -0.01 -0.07 -0.21 -0.04 1.21 0.88 3hgsA1 ILE 126 HG23 -0.01 0.01 -0.05 -0.04 0.93 0.84 3hgsA1 ILE 126 HD13 -0.14 -0.02 -0.08 -0.04 0.88 0.59 3hgsA1 SER 127 H -0.07 0.52 0.32 -0.55 8.46 8.68 3hgsA1 SER 127 HA -0.11 -0.01 0.43 -0.75 4.49 4.05 3hgsA1 SER 127 HB2 -0.07 0.15 -0.30 -0.04 3.95 3.68 3hgsA1 SER 127 HB3 -0.11 0.33 -0.22 -0.04 3.93 3.88 3hgsA1 SER 128 H -0.44 0.21 0.10 -0.55 8.46 7.79 3hgsA1 SER 128 HA -0.60 0.08 0.61 -0.75 4.49 3.83 3hgsA1 SER 128 HB2 -1.11 -0.03 0.06 -0.04 3.95 2.83 3hgsA1 SER 128 HB3 -2.78 -0.03 -0.07 -0.04 3.93 1.02 3hgsA1 THR 129 H -0.24 0.07 -0.10 -0.55 8.28 7.46 3hgsA1 THR 129 HA -0.12 0.16 0.79 -0.75 4.39 4.47 3hgsA1 THR 129 HB -0.15 0.05 -0.03 -0.04 4.32 4.14 3hgsA1 THR 129 HG23 -0.13 0.05 -0.09 -0.04 1.22 1.00 3hgsA1 GLU 130 H -0.06 0.11 0.13 -0.55 8.60 8.22 3hgsA1 GLU 130 HA -0.05 0.36 0.65 -0.75 4.29 4.50 3hgsA1 GLU 130 HB2 -0.04 -0.06 0.08 -0.04 2.09 2.03 3hgsA1 GLU 130 HB3 -0.03 0.04 0.08 -0.04 1.99 2.04 3hgsA1 GLU 130 HG2 -0.03 0.11 0.07 -0.04 2.34 2.45 3hgsA1 GLU 130 HG3 -0.04 -0.10 -0.08 -0.04 2.34 2.08 3hgsA1 LYS 131 H -0.06 -0.10 -0.02 -0.55 8.42 7.69 3hgsA1 LYS 131 HA -0.03 0.10 0.52 -0.75 4.32 4.16 3hgsA1 LYS 131 HB2 -0.04 -0.10 0.11 -0.04 1.87 1.80 3hgsA1 LYS 131 HB3 -0.05 0.01 0.06 -0.04 1.79 1.76 3hgsA1 LYS 131 HG2 -0.02 0.32 -0.04 -0.04 1.46 1.68 3hgsA1 LYS 131 HG3 -0.02 -0.09 0.06 -0.04 1.46 1.37 3hgsA1 LYS 131 HD2 -0.02 -0.06 0.02 -0.04 1.69 1.59 3hgsA1 LYS 131 HD3 -0.03 0.05 -0.01 -0.04 1.68 1.65 3hgsA1 LYS 131 HE2 -0.00 -0.08 0.02 -0.04 2.99 2.88 3hgsA1 LYS 131 HE3 -0.00 -0.03 0.03 -0.04 2.99 2.94 3hgsA1 PRO 132 HA -0.02 0.15 0.63 -0.51 4.44 4.69 3hgsA1 PRO 132 HB2 0.05 0.22 -0.13 -0.04 2.28 2.38 3hgsA1 PRO 132 HB3 0.01 -0.03 -0.24 -0.04 2.02 1.73 3hgsA1 PRO 132 HG2 0.02 0.02 -0.10 -0.04 2.03 1.93 3hgsA1 PRO 132 HG3 0.01 -0.05 0.01 -0.04 2.03 1.95 3hgsA1 PRO 132 HD2 -0.01 -0.01 0.20 -0.04 3.68 3.82 3hgsA1 PRO 132 HD3 -0.01 0.17 0.25 -0.04 3.65 4.02 3hgsA1 ILE 133 H -0.05 0.17 0.10 -0.55 8.25 7.92 3hgsA1 ILE 133 HA -0.10 0.06 0.41 -0.75 4.18 3.79 3hgsA1 ILE 133 HB -0.29 0.01 0.08 -0.04 1.89 1.65 3hgsA1 ILE 133 HG12 -0.41 0.15 -0.01 -0.04 1.49 1.19 3hgsA1 ILE 133 HG13 -0.30 0.01 -0.02 -0.04 1.21 0.85 3hgsA1 ILE 133 HG23 -0.19 0.03 -0.06 -0.04 0.93 0.67 3hgsA1 ILE 133 HD13 -1.07 -0.02 -0.05 -0.04 0.88 -0.30 3hgsA1 SER 134 H 0.13 0.01 0.12 -0.55 8.46 8.18 3hgsA1 SER 134 HA 0.08 0.20 0.46 -0.75 4.49 4.48 3hgsA1 SER 134 HB2 0.07 -0.04 0.18 -0.04 3.95 4.12 3hgsA1 SER 134 HB3 0.09 0.11 0.14 -0.04 3.93 4.23 3hgsA1 ASN 135 H 0.06 0.14 0.15 -0.55 8.53 8.33 3hgsA1 ASN 135 HA 0.12 0.29 0.60 -0.75 4.76 5.02 3hgsA1 ASN 135 HB2 0.03 0.02 0.16 -0.04 2.88 3.06 3hgsA1 ASN 135 HB3 0.05 0.04 0.12 -0.04 2.79 2.95 3hgsA1 ASN 135 HD21 0.00 -0.02 -0.01 -0.04 7.03 6.97 3hgsA1 ASN 135 HD22 0.01 0.02 0.02 -0.04 7.74 7.75 3hgsA1 ARG 136 H 0.04 -0.00 -0.55 -0.55 8.46 7.40 3hgsA1 ARG 136 HA -0.17 0.12 0.54 -0.75 4.34 4.08 3hgsA1 TRP 137 H 0.21 0.32 -0.26 -0.55 7.97 7.69 3hgsA1 TRP 137 HA 0.07 0.14 0.84 -0.75 4.62 4.91 3hgsA1 TRP 137 HB2 0.05 0.10 0.00 -0.04 3.23 3.34 3hgsA1 TRP 137 HB3 0.12 0.04 -0.01 -0.04 3.23 3.34 3hgsA1 TRP 137 HD1 -0.06 0.02 -0.07 -0.04 7.22 7.07 3hgsA1 TRP 137 HE1 -0.04 0.00 -0.00 -0.04 10.20 10.12 3hgsA1 TRP 137 HE3 0.09 0.12 0.04 -0.04 7.59 7.80 3hgsA1 TRP 137 HZ2 0.01 0.06 -0.05 -0.04 7.44 7.42 3hgsA1 TRP 137 HZ3 0.22 0.05 0.02 -0.04 7.13 7.38 3hgsA1 TRP 137 HH2 0.11 0.01 -0.02 -0.04 7.19 7.25 3hgsA1 ARG 138 H 0.26 0.18 0.12 -0.55 8.46 8.47 3hgsA1 ARG 138 HA 0.05 0.26 0.99 -0.75 4.34 4.88 3hgsA1 ARG 138 HB2 -0.05 -0.08 -0.00 -0.04 1.90 1.73 3hgsA1 ARG 138 HB3 0.04 0.07 0.02 -0.04 1.80 1.89 3hgsA1 ARG 138 HG2 0.01 -0.05 -0.33 -0.04 1.67 1.26 3hgsA1 ARG 138 HG3 0.01 -0.06 -0.13 -0.04 1.67 1.46 3hgsA1 ARG 138 HD2 0.04 0.14 -0.02 -0.04 3.22 3.35 3hgsA1 ARG 138 HD3 0.10 0.22 -0.31 -0.04 3.22 3.18 3hgsA1 ILE 139 H -0.40 0.37 0.07 -0.55 8.25 7.74 3hgsA1 ILE 139 HA -0.16 0.13 0.58 -0.75 4.18 3.97 3hgsA1 ILE 139 HB -1.18 0.04 -0.14 -0.04 1.89 0.57 3hgsA1 ILE 139 HG12 -0.16 0.18 -0.12 -0.04 1.49 1.34 3hgsA1 ILE 139 HG13 -0.20 0.01 0.04 -0.04 1.21 1.02 3hgsA1 ILE 139 HG23 -0.20 -0.03 -0.38 -0.04 0.93 0.28 3hgsA1 ILE 139 HD13 0.05 0.01 -0.26 -0.04 0.88 0.64 3hgsA1 LEU 140 H -0.31 0.18 0.15 -0.55 8.37 7.85 3hgsA1 LEU 140 HA 0.03 0.13 0.57 -0.75 4.35 4.32 3hgsA1 LEU 140 HB2 -0.11 -0.02 0.07 -0.04 1.64 1.54 3hgsA1 LEU 140 HB3 -0.42 -0.02 0.15 -0.04 1.64 1.31 3hgsA1 LEU 140 HG -0.02 0.07 -0.28 -0.04 1.64 1.36 3hgsA1 LEU 140 HD13 -0.02 0.00 -0.05 -0.04 0.93 0.82 3hgsA1 LEU 140 HD23 0.06 -0.00 -0.04 -0.04 0.89 0.87 3hgsA1 MET 141 H -0.13 0.85 0.22 -0.55 8.47 8.87 3hgsA1 MET 141 HA -0.09 0.19 0.66 -0.75 4.52 4.52 3hgsA1 MET 141 HB2 -0.14 -0.09 -0.12 -0.04 2.15 1.76 3hgsA1 MET 141 HB3 -0.20 -0.06 -0.02 -0.04 2.03 1.71 3hgsA1 MET 141 HG2 -0.15 0.08 -0.43 -0.04 2.63 2.10 3hgsA1 MET 141 HG3 -0.18 -0.01 -0.38 -0.04 2.56 1.96 3hgsA1 MET 141 HE3 -0.56 -0.02 -0.06 -0.04 2.10 1.42 3hgsA1 PRO 142 HA 0.03 0.12 0.38 -0.51 4.44 4.46 3hgsA1 PRO 142 HB2 -0.08 -0.01 0.02 -0.04 2.28 2.17 3hgsA1 PRO 142 HB3 -0.04 0.03 0.06 -0.04 2.02 2.03 3hgsA1 PRO 142 HG2 -0.31 0.07 0.01 -0.04 2.03 1.76 3hgsA1 PRO 142 HG3 -0.18 0.06 -0.02 -0.04 2.03 1.85 3hgsA1 PRO 142 HD2 -0.27 0.06 0.12 -0.04 3.68 3.55 3hgsA1 PRO 142 HD3 -0.40 0.19 0.10 -0.04 3.65 3.50 3hgsA1 ASP 143 H -0.07 0.05 -0.34 -0.55 8.40 7.50 3hgsA1 ASP 143 HA -0.01 0.19 0.61 -0.75 4.63 4.67 3hgsA1 ASP 143 HB2 -0.03 0.04 0.14 -0.04 2.71 2.81 3hgsA1 ASP 143 HB3 -0.04 -0.01 0.03 -0.04 2.70 2.64 3hgsA1 GLY 144 H -0.03 0.59 -0.51 -0.55 8.43 7.94 3hgsA1 GLY 144 HA2 -0.02 0.08 0.29 -0.51 4.01 3.85 3hgsA1 GLY 144 HA3 -0.03 0.07 0.48 -0.51 4.01 4.02 3hgsA1 THR 145 H -0.12 -0.07 -0.48 -0.55 8.28 7.06 3hgsA1 THR 145 HA -0.27 0.17 0.65 -0.75 4.39 4.18 3hgsA1 THR 145 HB -0.09 -0.01 0.14 -0.04 4.32 4.31 3hgsA1 THR 145 HG23 -0.06 0.03 -0.06 -0.04 1.22 1.08 3hgsA1 HIS 146 H -0.10 0.13 0.15 -0.55 8.41 8.04 3hgsA1 HIS 146 HA -0.07 0.34 1.02 -0.75 4.63 5.17 3hgsA1 HIS 146 HB2 -0.01 -0.06 0.03 -0.04 3.26 3.18 3hgsA1 HIS 146 HB3 -0.02 0.05 -0.05 -0.04 3.20 3.12 3hgsA1 HIS 146 HD2 0.01 -0.04 -0.02 -0.04 6.97 6.88 3hgsA1 HIS 146 HE1 0.06 -0.00 -0.09 -0.04 7.75 7.67 3hgsA1 GLY 147 H -0.04 0.80 0.24 -0.55 8.43 8.88 3hgsA1 GLY 147 HA2 -0.02 0.17 0.90 -0.51 4.01 4.55 3hgsA1 GLY 147 HA3 -0.11 0.00 0.24 -0.51 4.01 3.63 3hgsA1 ILE 148 H 0.07 0.12 0.15 -0.55 8.25 8.05 3hgsA1 ILE 148 HA 0.01 0.18 0.82 -0.75 4.18 4.43 3hgsA1 ILE 148 HB 0.04 -0.05 0.08 -0.04 1.89 1.91 3hgsA1 ILE 148 HG12 0.03 -0.08 -0.01 -0.04 1.49 1.39 3hgsA1 ILE 148 HG13 0.03 -0.00 -0.00 -0.04 1.21 1.19 3hgsA1 ILE 148 HG23 0.05 0.05 -0.14 -0.04 0.93 0.85 3hgsA1 ILE 148 HD13 0.03 0.03 -0.09 -0.04 0.88 0.81 3hgsA1 TYR 149 H 0.15 0.21 0.17 -0.55 8.29 8.27 3hgsA1 TYR 149 HA 0.07 0.21 0.65 -0.75 4.56 4.73 3hgsA1 TYR 149 HB2 0.05 0.06 0.16 -0.04 3.06 3.29 3hgsA1 TYR 149 HB3 0.02 0.09 0.12 -0.04 2.98 3.16 3hgsA1 TYR 149 HD2 0.08 0.26 0.04 -0.04 7.15 7.49 3hgsA1 TYR 149 HE2 0.10 -0.04 -0.42 -0.04 6.85 6.46 3hgsA1 PRO 150 HA 0.01 0.05 0.60 -0.51 4.44 4.58 3hgsA1 PRO 150 HB2 -0.05 0.08 0.08 -0.04 2.28 2.34 3hgsA1 PRO 150 HB3 -0.12 -0.06 0.11 -0.04 2.02 1.91 3hgsA1 PRO 150 HG2 0.00 0.10 -0.11 -0.04 2.03 1.98 3hgsA1 PRO 150 HG3 -0.12 -0.16 0.05 -0.04 2.03 1.76 3hgsA1 PRO 150 HD2 0.13 0.38 0.39 -0.04 3.68 4.54 3hgsA1 PRO 150 HD3 -0.06 0.18 0.41 -0.04 3.65 4.14 3hgsA1 LYS 151 H -0.01 0.02 0.15 -0.55 8.42 8.03 3hgsA1 LYS 151 HA -0.00 0.14 0.49 -0.75 4.32 4.19 3hgsA1 LYS 151 HB2 -0.01 -0.06 0.15 -0.04 1.87 1.90 3hgsA1 LYS 151 HB3 -0.02 -0.12 0.18 -0.04 1.79 1.78 3hgsA1 LYS 151 HG2 -0.02 0.19 -0.26 -0.04 1.46 1.32 3hgsA1 LYS 151 HG3 -0.02 0.38 0.16 -0.04 1.46 1.94 3hgsA1 LYS 151 HD2 -0.02 -0.09 -0.01 -0.04 1.69 1.53 3hgsA1 LYS 151 HD3 -0.02 -0.05 0.02 -0.04 1.68 1.59 3hgsA1 LYS 151 HE2 -0.01 0.03 0.04 -0.04 2.99 3.00 3hgsA1 LYS 151 HE3 -0.01 -0.04 0.05 -0.04 2.99 2.95 3hgsA1 PRO 152 HA -0.02 0.18 0.59 -0.51 4.44 4.68 3hgsA1 PRO 152 HB2 -0.04 -0.05 -0.33 -0.04 2.28 1.81 3hgsA1 PRO 152 HB3 -0.02 -0.02 -0.15 -0.04 2.02 1.79 3hgsA1 PRO 152 HG2 -0.05 0.00 -0.37 -0.04 2.03 1.57 3hgsA1 PRO 152 HG3 -0.06 0.02 -0.19 -0.04 2.03 1.76 3hgsA1 PRO 152 HD2 -0.03 0.14 -0.40 -0.04 3.68 3.35 3hgsA1 PRO 152 HD3 -0.01 0.27 0.07 -0.04 3.65 3.94 3hgsA1 ARG 153 H -0.02 0.69 0.19 -0.55 8.46 8.76 3hgsA1 ARG 153 HA -0.03 0.09 0.76 -0.75 4.34 4.40 3hgsA1 ARG 153 HB2 -0.02 0.01 -0.05 -0.04 1.90 1.79 3hgsA1 ARG 153 HB3 -0.02 0.06 -0.02 -0.04 1.80 1.78 3hgsA1 ARG 153 HG2 -0.02 -0.07 -0.44 -0.04 1.67 1.09 3hgsA1 ARG 153 HG3 -0.02 0.00 -0.09 -0.04 1.67 1.52 3hgsA1 ARG 153 HD2 -0.01 -0.05 -0.08 -0.04 3.22 3.04 3hgsA1 ARG 153 HD3 -0.01 0.01 -0.06 -0.04 3.22 3.13 3hgsA1 ALA 154 H -0.04 0.11 -0.04 -0.55 8.40 7.89 3hgsA1 ALA 154 HA -0.09 0.26 0.36 -0.75 4.34 4.12 3hgsA1 ALA 154 HB3 -0.06 -0.02 -0.26 -0.04 1.41 1.03 3hgsA1 ILE 155 H -0.06 0.49 0.27 -0.55 8.25 8.41 3hgsA1 ILE 155 HA -0.02 0.11 0.66 -0.75 4.18 4.17 3hgsA1 ILE 155 HB -0.05 -0.15 0.02 -0.04 1.89 1.67 3hgsA1 ILE 155 HG12 -0.01 0.22 0.08 -0.04 1.49 1.73 3hgsA1 ILE 155 HG13 -0.06 -0.01 -0.20 -0.04 1.21 0.90 3hgsA1 ILE 155 HG23 -0.04 0.03 -0.03 -0.04 0.93 0.85 3hgsA1 ILE 155 HD13 -0.13 -0.02 -0.19 -0.04 0.88 0.50 3hgsA1 GLY 156 H 0.00 0.05 0.15 -0.55 8.43 8.08 3hgsA1 GLY 156 HA2 0.02 0.24 0.66 -0.51 4.01 4.41 3hgsA1 GLY 156 HA3 0.04 0.01 0.37 -0.51 4.01 3.92 3hgsA1 THR 157 H 0.07 0.19 0.16 -0.55 8.28 8.16 3hgsA1 THR 157 HA 0.02 0.13 0.35 -0.75 4.39 4.13 3hgsA1 THR 157 HB 0.12 -0.03 0.14 -0.04 4.32 4.51 3hgsA1 THR 157 HG23 0.18 0.03 -0.12 -0.04 1.22 1.27 3hgsA1 TYR 158 H 0.18 0.09 -0.07 -0.55 8.29 7.94 3hgsA1 TYR 158 HA 0.02 0.15 0.46 -0.75 4.56 4.44 3hgsA1 TYR 158 HB2 0.01 0.05 0.09 -0.04 3.06 3.17 3hgsA1 TYR 158 HB3 0.01 -0.05 0.07 -0.04 2.98 2.97 3hgsA1 TYR 158 HD2 0.01 -0.01 -0.03 -0.04 7.15 7.07 3hgsA1 TYR 158 HE2 0.01 0.04 -0.04 -0.04 6.85 6.81 3hgsA1 GLU 159 H 0.03 0.05 -0.24 -0.55 8.60 7.89 3hgsA1 GLU 159 HA -0.29 0.10 0.41 -0.75 4.29 3.76 3hgsA1 GLU 159 HB2 -0.01 -0.05 0.09 -0.04 2.09 2.09 3hgsA1 GLU 159 HB3 -0.06 0.06 0.00 -0.04 1.99 1.96 3hgsA1 GLU 159 HG2 -0.08 -0.01 -0.03 -0.04 2.34 2.18 3hgsA1 GLU 159 HG3 -0.08 0.02 0.04 -0.04 2.34 2.28 3hgsA1 ILE 160 H -0.10 0.48 -0.31 -0.55 8.25 7.77 3hgsA1 ILE 160 HA -0.10 0.02 0.37 -0.75 4.18 3.71 3hgsA1 ILE 160 HB -0.19 0.13 0.13 -0.04 1.89 1.91 3hgsA1 ILE 160 HG12 -0.55 -0.04 -0.06 -0.04 1.49 0.80 3hgsA1 ILE 160 HG13 -0.23 0.07 -0.16 -0.04 1.21 0.86 3hgsA1 ILE 160 HG23 -0.11 -0.01 -0.17 -0.04 0.93 0.60 3hgsA1 ILE 160 HD13 -0.90 -0.02 -0.16 -0.04 0.88 -0.23 3hgsA1 SER 161 H -0.07 0.41 -0.25 -0.55 8.46 8.00 3hgsA1 SER 161 HA -0.01 0.03 0.40 -0.75 4.49 4.17 3hgsA1 SER 161 HB2 0.00 -0.01 0.08 -0.04 3.95 3.98 3hgsA1 SER 161 HB3 0.03 0.03 0.13 -0.04 3.93 4.07 3hgsA1 GLN 162 H -0.23 0.28 -0.34 -0.55 8.47 7.64 3hgsA1 GLN 162 HA -0.13 0.07 0.51 -0.75 4.36 4.06 3hgsA1 GLN 162 HB2 -0.19 0.12 0.17 -0.04 2.15 2.20 3hgsA1 GLN 162 HB3 -0.14 -0.03 0.03 -0.04 2.02 1.84 3hgsA1 GLN 162 HG2 -0.43 -0.00 0.00 -0.04 2.40 1.93 3hgsA1 GLN 162 HG3 -0.81 0.21 0.02 -0.04 2.39 1.77 3hgsA1 GLN 162 HE21 0.04 -0.00 -0.03 -0.04 6.97 6.93 3hgsA1 GLN 162 HE22 -0.08 0.02 -0.02 -0.04 7.69 7.57 3hgsA1 VAL 163 H -0.05 0.54 -0.09 -0.55 8.24 8.09 3hgsA1 VAL 163 HA -0.03 0.02 0.43 -0.75 4.13 3.81 3hgsA1 VAL 163 HB 0.13 0.13 0.09 -0.04 2.12 2.43 3hgsA1 VAL 163 HG13 0.03 -0.02 -0.09 -0.04 0.97 0.84 3hgsA1 VAL 163 HG23 -0.07 0.07 0.00 -0.04 0.95 0.91 3hgsA1 VAL 164 H 0.05 0.56 -0.15 -0.55 8.24 8.15 3hgsA1 VAL 164 HA 0.11 -0.00 0.40 -0.75 4.13 3.88 3hgsA1 VAL 164 HB -0.01 0.11 0.12 -0.04 2.12 2.30 3hgsA1 VAL 164 HG13 -0.06 -0.01 -0.14 -0.04 0.97 0.72 3hgsA1 VAL 164 HG23 -0.09 0.06 -0.05 -0.04 0.95 0.84 3hgsA1 GLU 165 H -0.00 0.45 -0.34 -0.55 8.60 8.16 3hgsA1 GLU 165 HA 0.01 0.02 0.41 -0.75 4.29 3.98 3hgsA1 GLU 165 HB2 -0.01 0.05 0.16 -0.04 2.09 2.25 3hgsA1 GLU 165 HB3 -0.02 0.19 0.19 -0.04 1.99 2.31 3hgsA1 GLU 165 HG2 -0.00 -0.02 0.02 -0.04 2.34 2.30 3hgsA1 GLU 165 HG3 0.00 -0.03 -0.11 -0.04 2.34 2.16 3hgsA1 ASP 166 H -0.01 0.33 -0.31 -0.55 8.40 7.87 3hgsA1 ASP 166 HA -0.02 0.03 0.50 -0.75 4.63 4.39 3hgsA1 ASP 166 HB2 -0.11 0.10 0.15 -0.04 2.71 2.82 3hgsA1 ASP 166 HB3 -0.12 0.11 0.00 -0.04 2.70 2.65 3hgsA1 TYR 167 H 0.10 0.46 -0.17 -0.55 8.29 8.13 3hgsA1 TYR 167 HA 0.00 -0.01 0.44 -0.75 4.56 4.23 3hgsA1 TYR 167 HB2 -0.06 0.22 0.22 -0.04 3.06 3.39 3hgsA1 TYR 167 HB3 -0.05 -0.01 -0.02 -0.04 2.98 2.86 3hgsA1 TYR 167 HD2 -0.04 0.05 -0.04 -0.04 7.15 7.08 3hgsA1 TYR 167 HE2 0.07 0.02 -0.09 -0.04 6.85 6.80 3hgsA1 ARG 168 H 0.09 0.48 -0.16 -0.55 8.46 8.32 3hgsA1 ARG 168 HA 0.03 0.02 0.28 -0.75 4.34 3.91 3hgsA1 ARG 168 HB2 0.02 0.04 0.07 -0.04 1.90 1.99 3hgsA1 ARG 168 HB3 0.02 0.07 0.15 -0.04 1.80 2.00 3hgsA1 ARG 168 HG2 0.01 -0.03 -0.09 -0.04 1.67 1.52 3hgsA1 ARG 168 HG3 0.00 0.15 -0.16 -0.04 1.67 1.62 3hgsA1 ARG 168 HD2 0.00 0.06 -0.03 -0.04 3.22 3.21 3hgsA1 ARG 168 HD3 0.00 -0.06 -0.03 -0.04 3.22 3.09 3hgsA1 ARG 169 H 0.03 0.73 0.01 -0.55 8.46 8.68 3hgsA1 ARG 169 HA 0.03 0.01 0.42 -0.75 4.34 4.04 3hgsA1 ARG 169 HB2 0.03 0.00 0.19 -0.04 1.90 2.07 3hgsA1 ARG 169 HB3 0.04 0.07 0.14 -0.04 1.80 2.01 3hgsA1 ARG 169 HG2 0.05 -0.02 0.01 -0.04 1.67 1.67 3hgsA1 ARG 169 HG3 0.03 -0.02 0.08 -0.04 1.67 1.72 3hgsA1 ARG 169 HD2 0.05 0.02 0.05 -0.04 3.22 3.29 3hgsA1 ARG 169 HD3 0.05 -0.03 0.03 -0.04 3.22 3.22 3hgsA1 SER 170 H 0.03 0.56 -0.22 -0.55 8.46 8.29 3hgsA1 SER 170 HA 0.06 0.14 0.53 -0.75 4.49 4.46 3hgsA1 SER 170 HB2 0.03 0.08 0.19 -0.04 3.95 4.20 3hgsA1 SER 170 HB3 0.03 -0.08 0.00 -0.04 3.93 3.84 3hgsA1 ALA 171 H 0.02 0.57 -0.18 -0.55 8.40 8.27 3hgsA1 ALA 171 HA -0.06 -0.02 0.43 -0.75 4.34 3.93 3hgsA1 ALA 171 HB3 -0.02 0.04 0.10 -0.04 1.41 1.49 3hgsA1 LEU 172 H 0.01 0.47 -0.16 -0.55 8.37 8.14 3hgsA1 LEU 172 HA 0.00 0.08 0.43 -0.75 4.35 4.11 3hgsA1 LEU 172 HB2 0.02 0.12 0.17 -0.04 1.64 1.92 3hgsA1 LEU 172 HB3 0.02 -0.06 0.02 -0.04 1.64 1.57 3hgsA1 LEU 172 HG 0.01 0.10 0.02 -0.04 1.64 1.73 3hgsA1 LEU 172 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.84 3hgsA1 LEU 172 HD23 0.00 0.01 -0.00 -0.04 0.89 0.86 3hgsA1 ASN 173 H 0.02 0.51 -0.15 -0.55 8.53 8.37 3hgsA1 ASN 173 HA 0.05 -0.03 0.42 -0.75 4.76 4.44 3hgsA1 ASN 173 HB2 0.05 0.22 0.27 -0.04 2.88 3.38 3hgsA1 ASN 173 HB3 0.07 -0.14 0.01 -0.04 2.79 2.69 3hgsA1 ASN 173 HD21 0.08 -0.09 -0.16 -0.04 7.03 6.81 3hgsA1 ASN 173 HD22 0.09 0.42 0.13 -0.04 7.74 8.34 3hgsA1 ALA 174 H -0.02 0.62 -0.17 -0.55 8.40 8.27 3hgsA1 ALA 174 HA 0.04 -0.05 0.40 -0.75 4.34 3.98 3hgsA1 ALA 174 HB3 -0.24 0.04 0.08 -0.04 1.41 1.24 3hgsA1 ILE 175 H 0.00 0.48 -0.23 -0.55 8.25 7.95 3hgsA1 ILE 175 HA 0.04 0.17 0.40 -0.75 4.18 4.04 3hgsA1 ILE 175 HB 0.01 0.08 0.15 -0.04 1.89 2.09 3hgsA1 ILE 175 HG12 -0.04 0.22 0.07 -0.04 1.49 1.70 3hgsA1 ILE 175 HG13 -0.03 -0.03 0.01 -0.04 1.21 1.13 3hgsA1 ILE 175 HG23 0.01 -0.00 -0.07 -0.04 0.93 0.83 3hgsA1 ILE 175 HD13 -0.05 -0.01 -0.12 -0.04 0.88 0.67 3hgsA1 GLU 176 H 0.04 0.50 -0.17 -0.55 8.60 8.43 3hgsA1 GLU 176 HA 0.04 0.02 0.43 -0.75 4.29 4.02 3hgsA1 GLU 176 HB2 0.03 -0.00 0.10 -0.04 2.09 2.19 3hgsA1 GLU 176 HB3 0.05 0.07 0.17 -0.04 1.99 2.24 3hgsA1 GLU 176 HG2 0.05 0.01 -0.17 -0.04 2.34 2.18 3hgsA1 GLU 176 HG3 0.03 -0.02 0.06 -0.04 2.34 2.37 3hgsA1 ALA 177 H 0.10 0.46 -0.31 -0.55 8.40 8.10 3hgsA1 ALA 177 HA 0.07 0.01 0.46 -0.75 4.34 4.13 3hgsA1 ALA 177 HB3 0.18 -0.03 0.09 -0.04 1.41 1.61 3hgsA1 GLY 178 H 0.05 0.38 -0.53 -0.55 8.43 7.79 3hgsA1 GLY 178 HA2 0.05 0.04 0.28 -0.51 4.01 3.87 3hgsA1 GLY 178 HA3 -0.02 0.09 0.82 -0.51 4.01 4.38 3hgsA1 PHE 179 H 0.06 0.23 -0.05 -0.55 8.34 8.02 3hgsA1 PHE 179 HA -0.07 0.01 0.40 -0.75 4.62 4.21 3hgsA1 PHE 179 HB2 -0.16 0.07 -0.05 -0.04 3.15 2.97 3hgsA1 PHE 179 HB3 -0.18 -0.02 0.16 -0.04 3.06 2.98 3hgsA1 PHE 179 HD2 -0.21 0.15 -0.12 -0.04 7.28 7.06 3hgsA1 PHE 179 HE2 -0.67 -0.03 -0.15 -0.04 7.38 6.49 3hgsA1 PHE 179 HZ -1.85 -0.05 -0.08 -0.04 7.32 5.30 3hgsA1 ASP 180 H 0.22 0.46 0.38 -0.55 8.40 8.92 3hgsA1 ASP 180 HA 0.17 0.14 0.62 -0.75 4.63 4.80 3hgsA1 ASP 180 HB2 0.24 -0.03 0.04 -0.04 2.71 2.92 3hgsA1 ASP 180 HB3 0.18 -0.02 0.12 -0.04 2.70 2.94 3hgsA1 GLY 181 H -0.25 0.15 -0.01 -0.55 8.43 7.77 3hgsA1 GLY 181 HA2 -0.48 0.13 0.36 -0.51 4.01 3.51 3hgsA1 GLY 181 HA3 -1.72 0.08 0.43 -0.51 4.01 2.29 3hgsA1 ILE 182 H -0.45 0.71 0.39 -0.55 8.25 8.34 3hgsA1 ILE 182 HA -0.23 0.09 1.01 -0.75 4.18 4.29 3hgsA1 ILE 182 HB -0.12 0.00 0.13 -0.04 1.89 1.86 3hgsA1 ILE 182 HG12 -0.10 -0.01 0.00 -0.04 1.49 1.34 3hgsA1 ILE 182 HG13 -0.16 0.16 0.17 -0.04 1.21 1.34 3hgsA1 ILE 182 HG23 -0.24 -0.01 -0.10 -0.04 0.93 0.54 3hgsA1 ILE 182 HD13 -0.06 -0.04 -0.28 -0.04 0.88 0.46 3hgsA1 GLU 183 H -0.02 0.49 0.09 -0.55 8.60 8.62 3hgsA1 GLU 183 HA 0.05 0.24 0.88 -0.75 4.29 4.70 3hgsA1 GLU 183 HB2 0.31 0.05 -0.27 -0.04 2.09 2.13 3hgsA1 GLU 183 HB3 0.07 -0.08 -0.10 -0.04 1.99 1.84 3hgsA1 GLU 183 HG2 0.03 -0.01 -0.62 -0.04 2.34 1.70 3hgsA1 GLU 183 HG3 0.15 -0.02 -0.44 -0.04 2.34 1.99 3hgsA1 ILE 184 H -0.04 0.76 0.28 -0.55 8.25 8.70 3hgsA1 ILE 184 HA 0.06 0.08 0.66 -0.75 4.18 4.23 3hgsA1 ILE 184 HB -0.09 -0.01 0.25 -0.04 1.89 2.00 3hgsA1 ILE 184 HG12 -0.08 0.08 0.02 -0.04 1.49 1.46 3hgsA1 ILE 184 HG13 -0.17 -0.01 -0.06 -0.04 1.21 0.94 3hgsA1 ILE 184 HG23 -0.19 -0.02 -0.19 -0.04 0.93 0.49 3hgsA1 ILE 184 HD13 -0.12 -0.00 -0.05 -0.04 0.88 0.67 3hgsA1 HIS 185 H 0.25 0.55 0.31 -0.55 8.41 8.98 3hgsA1 HIS 185 HA -0.04 0.04 0.60 -0.75 4.63 4.47 3hgsA1 HIS 185 HB2 -0.00 0.07 -0.03 -0.04 3.26 3.26 3hgsA1 HIS 185 HB3 0.25 -0.03 0.29 -0.04 3.20 3.67 3hgsA1 HIS 185 HD2 -1.00 -0.01 -0.12 -0.04 6.97 5.79 3hgsA1 HIS 185 HE1 -0.12 -0.05 -0.44 -0.04 7.75 7.09 3hgsA1 GLY 186 H 0.08 0.61 0.29 -0.55 8.43 8.87 3hgsA1 GLY 186 HA2 0.19 0.02 0.85 -0.51 4.01 4.56 3hgsA1 GLY 186 HA3 0.08 0.03 0.37 -0.51 4.01 3.98 3hgsA1 ALA 187 H 0.49 0.14 -0.16 -0.55 8.40 8.32 3hgsA1 ALA 187 HA 0.05 0.18 0.94 -0.75 4.34 4.76 3hgsA1 ALA 187 HB3 -0.35 -0.03 -0.21 -0.04 1.41 0.78 3hgsA1 HIS 188 H 0.16 0.17 0.10 -0.55 8.41 8.29 3hgsA1 HIS 188 HA 0.05 0.06 0.27 -0.75 4.63 4.26 3hgsA1 HIS 188 HB2 0.45 0.10 -0.18 -0.04 3.26 3.59 3hgsA1 HIS 188 HB3 0.20 0.03 0.09 -0.04 3.20 3.48 3hgsA1 HIS 188 HD2 0.01 0.02 0.04 -0.04 6.97 7.00 3hgsA1 HIS 188 HE1 -0.19 0.07 -0.11 -0.04 7.75 7.47 3hgsA1 GLY 189 H 0.01 0.02 -0.30 -0.55 8.43 7.62 3hgsA1 GLY 189 HA2 -0.14 -0.00 0.15 -0.51 4.01 3.51 3hgsA1 GLY 189 HA3 -0.36 0.27 0.34 -0.51 4.01 3.75 3hgsA1 TYR 190 H 0.04 0.23 -0.34 -0.55 8.29 7.67 3hgsA1 TYR 190 HA 0.05 0.35 0.65 -0.75 4.56 4.85 3hgsA1 TYR 190 HB2 0.05 -0.01 0.02 -0.04 3.06 3.09 3hgsA1 TYR 190 HB3 0.15 0.10 0.25 -0.04 2.98 3.44 3hgsA1 TYR 190 HD2 0.06 0.09 0.01 -0.04 7.15 7.28 3hgsA1 TYR 190 HE2 0.34 -0.00 -0.05 -0.04 6.85 7.10 3hgsA1 LEU 191 H 0.30 0.34 -0.13 -0.55 8.37 8.33 3hgsA1 LEU 191 HA 0.11 0.02 0.22 -0.75 4.35 3.95 3hgsA1 LEU 191 HB2 0.16 -0.06 -0.13 -0.04 1.64 1.57 3hgsA1 LEU 191 HB3 0.26 0.02 0.08 -0.04 1.64 1.96 3hgsA1 LEU 191 HG 0.20 0.02 -0.34 -0.04 1.64 1.47 3hgsA1 LEU 191 HD13 -0.02 0.00 -0.10 -0.04 0.93 0.78 3hgsA1 LEU 191 HD23 -0.39 0.00 -0.10 -0.04 0.89 0.36 3hgsA1 ILE 192 H 0.33 0.22 -0.07 -0.55 8.25 8.18 3hgsA1 ILE 192 HA 0.58 0.04 0.36 -0.75 4.18 4.41 3hgsA1 ILE 192 HB 0.21 0.04 0.19 -0.04 1.89 2.29 3hgsA1 ILE 192 HG12 0.07 -0.03 -0.03 -0.04 1.49 1.45 3hgsA1 ILE 192 HG13 0.33 -0.04 0.07 -0.04 1.21 1.52 3hgsA1 ILE 192 HG23 0.12 0.01 -0.07 -0.04 0.93 0.95 3hgsA1 ILE 192 HD13 -0.22 0.07 -0.09 -0.04 0.88 0.60 3hgsA1 ASP 193 H 0.19 0.12 -0.43 -0.55 8.40 7.73 3hgsA1 ASP 193 HA 0.11 0.04 0.37 -0.75 4.63 4.39 3hgsA1 ASP 193 HB2 0.12 -0.02 -0.29 -0.04 2.71 2.48 3hgsA1 ASP 193 HB3 0.04 0.10 -0.21 -0.04 2.70 2.59 3hgsA1 GLN 194 H 0.10 0.55 -0.45 -0.55 8.47 8.13 3hgsA1 GLN 194 HA -0.08 0.06 0.38 -0.75 4.36 3.98 3hgsA1 GLN 194 HB2 -0.05 0.16 0.07 -0.04 2.15 2.29 3hgsA1 GLN 194 HB3 -0.23 -0.20 0.03 -0.04 2.02 1.58 3hgsA1 GLN 194 HG2 -0.13 0.02 -0.04 -0.04 2.40 2.21 3hgsA1 GLN 194 HG3 -0.08 0.14 -0.28 -0.04 2.39 2.13 3hgsA1 GLN 194 HE21 0.05 0.17 0.12 -0.04 6.97 7.27 3hgsA1 GLN 194 HE22 -0.06 0.69 0.13 -0.04 7.69 8.41 3hgsA1 PHE 195 H 0.25 0.38 -0.35 -0.55 8.34 8.07 3hgsA1 PHE 195 HA -0.03 0.07 0.81 -0.75 4.62 4.72 3hgsA1 PHE 195 HB2 0.12 0.09 0.19 -0.04 3.15 3.50 3hgsA1 PHE 195 HB3 0.10 0.08 0.11 -0.04 3.06 3.31 3hgsA1 PHE 195 HD2 -0.17 0.20 0.02 -0.04 7.28 7.29 3hgsA1 PHE 195 HE2 -0.48 -0.05 -0.10 -0.04 7.38 6.71 3hgsA1 PHE 195 HZ -0.48 0.02 -0.11 -0.04 7.32 6.71 3hgsA1 LEU 196 H 0.18 0.20 -0.02 -0.55 8.37 8.18 3hgsA1 LEU 196 HA 0.13 0.13 0.45 -0.75 4.35 4.30 3hgsA1 LEU 196 HB2 0.10 0.01 0.20 -0.04 1.64 1.90 3hgsA1 LEU 196 HB3 0.07 -0.09 -0.05 -0.04 1.64 1.53 3hgsA1 LEU 196 HG 0.16 0.08 0.03 -0.04 1.64 1.87 3hgsA1 LEU 196 HD13 0.07 -0.02 -0.01 -0.04 0.93 0.93 3hgsA1 LEU 196 HD23 0.09 0.02 -0.06 -0.04 0.89 0.90 3hgsA1 LYS 197 H 0.04 0.56 0.02 -0.55 8.42 8.49 3hgsA1 LYS 197 HA 0.03 -0.05 0.48 -0.75 4.32 4.02 3hgsA1 LYS 197 HB2 -0.02 0.07 0.06 -0.04 1.87 1.94 3hgsA1 LYS 197 HB3 -0.00 0.10 -0.24 -0.04 1.79 1.61 3hgsA1 LYS 197 HG2 0.03 -0.01 0.03 -0.04 1.46 1.46 3hgsA1 LYS 197 HG3 -0.01 0.05 -0.16 -0.04 1.46 1.30 3hgsA1 LYS 197 HD2 0.02 -0.07 -0.45 -0.04 1.69 1.14 3hgsA1 LYS 197 HD3 0.03 -0.12 -0.15 -0.04 1.68 1.39 3hgsA1 LYS 197 HE2 0.04 0.17 0.16 -0.04 2.99 3.31 3hgsA1 LYS 197 HE3 0.04 -0.15 -0.03 -0.04 2.99 2.81 3hgsA1 ASP 198 H 0.02 0.04 0.27 -0.55 8.40 8.17 3hgsA1 ASP 198 HA 0.00 0.24 0.51 -0.75 4.63 4.62 3hgsA1 ASP 198 HB2 0.01 0.08 0.19 -0.04 2.71 2.95 3hgsA1 ASP 198 HB3 0.02 0.07 0.18 -0.04 2.70 2.92 3hgsA1 GLY 199 H -0.00 0.21 -0.29 -0.55 8.43 7.80 3hgsA1 GLY 199 HA2 -0.01 0.05 0.49 -0.51 4.01 4.03 3hgsA1 GLY 199 HA3 -0.01 0.06 0.28 -0.51 4.01 3.83 3hgsA1 ILE 200 H -0.04 0.24 -0.40 -0.55 8.25 7.50 3hgsA1 ILE 200 HA -0.06 0.20 0.93 -0.75 4.18 4.48 3hgsA1 ILE 200 HB -0.08 0.08 0.12 -0.04 1.89 1.97 3hgsA1 ILE 200 HG12 -0.09 0.14 -0.02 -0.04 1.49 1.49 3hgsA1 ILE 200 HG13 -0.06 -0.20 -0.18 -0.04 1.21 0.72 3hgsA1 ILE 200 HG23 -0.14 -0.04 -0.09 -0.04 0.93 0.63 3hgsA1 ILE 200 HD13 -0.12 0.00 -0.08 -0.04 0.88 0.64 3hgsA1 ASN 201 H -0.06 0.56 0.16 -0.55 8.53 8.64 3hgsA1 ASN 201 HA -0.16 -0.04 0.50 -0.75 4.76 4.31 3hgsA1 ASN 201 HB2 -0.07 0.18 0.05 -0.04 2.88 3.01 3hgsA1 ASN 201 HB3 -0.02 -0.07 0.11 -0.04 2.79 2.78 3hgsA1 ASN 201 HD21 0.17 0.45 0.27 -0.04 7.03 7.88 3hgsA1 ASN 201 HD22 0.10 0.47 0.31 -0.04 7.74 8.57 3hgsA1 ASP 202 H -0.09 0.18 0.19 -0.55 8.40 8.13 3hgsA1 ASP 202 HA -0.02 0.21 0.83 -0.75 4.63 4.90 3hgsA1 ASP 202 HB2 -0.02 -0.04 0.17 -0.04 2.71 2.77 3hgsA1 ASP 202 HB3 -0.03 0.10 -0.06 -0.04 2.70 2.66 3hgsA1 ARG 203 H -0.03 0.09 -0.23 -0.55 8.46 7.74 3hgsA1 ARG 203 HA -0.01 0.12 0.56 -0.75 4.34 4.26 3hgsA1 ARG 203 HB2 0.05 0.02 -0.15 -0.04 1.90 1.78 3hgsA1 ARG 203 HB3 0.06 -0.25 0.02 -0.04 1.80 1.59 3hgsA1 ARG 203 HG2 -0.05 0.11 0.06 -0.04 1.67 1.75 3hgsA1 ARG 203 HG3 -0.11 -0.06 0.00 -0.04 1.67 1.47 3hgsA1 ARG 203 HD2 -0.17 0.04 0.06 -0.04 3.22 3.10 3hgsA1 ARG 203 HD3 0.14 0.07 -0.20 -0.04 3.22 3.19 3hgsA1 THR 204 H 0.02 0.07 0.17 -0.55 8.28 7.99 3hgsA1 THR 204 HA 0.02 0.28 0.88 -0.75 4.39 4.82 3hgsA1 THR 204 HB 0.01 -0.00 0.15 -0.04 4.32 4.44 3hgsA1 THR 204 HG23 0.01 0.03 -0.11 -0.04 1.22 1.11 3hgsA1 ASP 205 H 0.06 -0.06 0.00 -0.55 8.40 7.86 3hgsA1 ASP 205 HA 0.04 0.26 0.76 -0.75 4.63 4.94 3hgsA1 ASP 205 HB2 0.10 -0.04 0.21 -0.04 2.71 2.93 3hgsA1 ASP 205 HB3 0.07 0.05 0.09 -0.04 2.70 2.87 3hgsA1 GLU 206 H 0.06 0.13 0.12 -0.55 8.60 8.37 3hgsA1 GLU 206 HA -0.03 0.20 0.45 -0.75 4.29 4.17 3hgsA1 GLU 206 HB2 -0.16 0.05 0.18 -0.04 2.09 2.12 3hgsA1 GLU 206 HB3 -0.05 0.02 0.12 -0.04 1.99 2.04 3hgsA1 GLU 206 HG2 0.01 -0.08 0.09 -0.04 2.34 2.32 3hgsA1 GLU 206 HG3 -0.36 0.03 -0.13 -0.04 2.34 1.84 3hgsA1 TYR 207 H 0.20 -0.03 -0.64 -0.55 8.29 7.27 3hgsA1 TYR 207 HA 0.10 0.36 0.86 -0.75 4.56 5.12 3hgsA1 TYR 207 HB2 0.16 -0.08 -0.04 -0.04 3.06 3.06 3hgsA1 TYR 207 HB3 0.31 0.05 0.12 -0.04 2.98 3.42 3hgsA1 TYR 207 HD2 0.05 -0.07 -0.05 -0.04 7.15 7.04 3hgsA1 TYR 207 HE2 0.04 -0.03 -0.12 -0.04 6.85 6.70 3hgsA1 GLY 208 H 0.10 0.39 -0.20 -0.55 8.43 8.17 3hgsA1 GLY 208 HA2 0.09 0.26 0.67 -0.51 4.01 4.53 3hgsA1 GLY 208 HA3 0.07 -0.04 0.10 -0.51 4.01 3.62 3hgsA1 GLY 209 H 0.03 0.25 0.06 -0.55 8.43 8.22 3hgsA1 GLY 209 HA2 0.02 0.05 0.36 -0.51 4.01 3.93 3hgsA1 GLY 209 HA3 0.02 0.10 0.82 -0.51 4.01 4.44 3hgsA1 SER 210 H 0.02 0.19 0.08 -0.55 8.46 8.20 3hgsA1 SER 210 HA 0.02 0.12 0.38 -0.75 4.49 4.26 3hgsA1 SER 210 HB2 0.01 -0.04 0.15 -0.04 3.95 4.03 3hgsA1 SER 210 HB3 0.01 0.11 0.13 -0.04 3.93 4.14 3hgsA1 LEU 211 H 0.02 0.15 0.16 -0.55 8.37 8.15 3hgsA1 LEU 211 HA 0.04 0.17 0.40 -0.75 4.35 4.20 3hgsA1 LEU 211 HB2 0.02 -0.05 0.14 -0.04 1.64 1.71 3hgsA1 LEU 211 HB3 0.03 0.07 -0.01 -0.04 1.64 1.69 3hgsA1 LEU 211 HG 0.03 -0.02 0.07 -0.04 1.64 1.67 3hgsA1 LEU 211 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 3hgsA1 LEU 211 HD23 0.03 0.02 -0.02 -0.04 0.89 0.88 3hgsA1 ALA 212 H 0.02 0.05 -0.11 -0.55 8.40 7.81 3hgsA1 ALA 212 HA 0.02 0.12 0.33 -0.75 4.34 4.06 3hgsA1 ALA 212 HB3 0.00 0.02 0.02 -0.04 1.41 1.41 3hgsA1 ASN 213 H 0.01 -0.00 -0.43 -0.55 8.53 7.56 3hgsA1 ASN 213 HA -0.04 0.14 0.36 -0.75 4.76 4.47 3hgsA1 ASN 213 HB2 0.03 0.03 -0.32 -0.04 2.88 2.57 3hgsA1 ASN 213 HB3 0.03 -0.12 -0.55 -0.04 2.79 2.12 3hgsA1 ASN 213 HD21 -0.01 -0.07 -0.00 -0.04 7.03 6.91 3hgsA1 ASN 213 HD22 0.01 0.53 0.08 -0.04 7.74 8.32 3hgsA1 ARG 214 H 0.06 0.53 -0.32 -0.55 8.46 8.18 3hgsA1 ARG 214 HA 0.18 0.22 0.36 -0.75 4.34 4.35 3hgsA1 ARG 214 HB2 0.07 -0.07 0.09 -0.04 1.90 1.94 3hgsA1 ARG 214 HB3 0.10 0.11 0.15 -0.04 1.80 2.12 3hgsA1 ARG 214 HG2 0.08 0.04 0.03 -0.04 1.67 1.78 3hgsA1 ARG 214 HG3 0.06 0.01 -0.22 -0.04 1.67 1.48 3hgsA1 ARG 214 HD2 0.05 0.28 -0.08 -0.04 3.22 3.43 3hgsA1 ARG 214 HD3 0.03 -0.06 -0.06 -0.04 3.22 3.09 3hgsA1 CYS 215 H 0.07 0.43 -0.46 -0.55 8.50 7.99 3hgsA1 CYS 215 HA 0.09 0.02 0.54 -0.75 4.58 4.48 3hgsA1 CYS 215 HB2 0.04 0.13 0.07 -0.04 2.97 3.17 3hgsA1 CYS 215 HB3 0.04 -0.09 0.04 -0.04 2.97 2.91 3hgsA1 LYS 216 H 0.07 0.44 -0.42 -0.55 8.42 7.96 3hgsA1 LYS 216 HA 0.01 0.01 0.35 -0.75 4.32 3.93 3hgsA1 LYS 216 HB2 -0.10 0.09 0.21 -0.04 1.87 2.03 3hgsA1 LYS 216 HB3 -0.01 0.10 0.18 -0.04 1.79 2.02 3hgsA1 LYS 216 HG2 -0.08 -0.08 -0.20 -0.04 1.46 1.06 3hgsA1 LYS 216 HG3 -0.11 -0.05 0.03 -0.04 1.46 1.29 3hgsA1 LYS 216 HD2 -1.20 0.02 -0.07 -0.04 1.69 0.40 3hgsA1 LYS 216 HD3 -0.47 -0.10 -0.03 -0.04 1.68 1.04 3hgsA1 LYS 216 HE2 -0.16 -0.07 0.01 -0.04 2.99 2.73 3hgsA1 LYS 216 HE3 -0.19 0.09 0.09 -0.04 2.99 2.94 3hgsA1 PHE 217 H 0.29 0.32 -0.20 -0.55 8.34 8.20 3hgsA1 PHE 217 HA -0.03 0.03 0.39 -0.75 4.62 4.25 3hgsA1 PHE 217 HB2 -0.53 0.05 0.09 -0.04 3.15 2.71 3hgsA1 PHE 217 HB3 -0.20 0.07 0.08 -0.04 3.06 2.98 3hgsA1 PHE 217 HD2 -0.32 0.02 -0.04 -0.04 7.28 6.90 3hgsA1 PHE 217 HE2 -0.14 -0.02 -0.11 -0.04 7.38 7.08 3hgsA1 PHE 217 HZ -0.04 -0.02 -0.12 -0.04 7.32 7.09 3hgsA1 ILE 218 H 0.07 0.25 -0.14 -0.55 8.25 7.89 3hgsA1 ILE 218 HA -0.32 0.01 0.41 -0.75 4.18 3.52 3hgsA1 ILE 218 HB 0.02 0.01 0.10 -0.04 1.89 1.98 3hgsA1 ILE 218 HG12 -0.09 0.01 -0.07 -0.04 1.49 1.30 3hgsA1 ILE 218 HG13 -0.13 -0.05 0.05 -0.04 1.21 1.04 3hgsA1 ILE 218 HG23 0.01 0.05 -0.02 -0.04 0.93 0.93 3hgsA1 ILE 218 HD13 -0.01 0.01 -0.03 -0.04 0.88 0.81 3hgsA1 THR 219 H -0.04 0.51 -0.30 -0.55 8.28 7.90 3hgsA1 THR 219 HA -0.06 0.02 0.37 -0.75 4.39 3.96 3hgsA1 THR 219 HB -0.02 0.12 0.14 -0.04 4.32 4.51 3hgsA1 THR 219 HG23 -0.01 -0.02 -0.08 -0.04 1.22 1.07 3hgsA1 GLN 220 H -0.08 0.65 -0.02 -0.55 8.47 8.47 3hgsA1 GLN 220 HA -0.06 0.02 0.40 -0.75 4.36 3.97 3hgsA1 GLN 220 HB2 -0.11 0.08 0.14 -0.04 2.15 2.21 3hgsA1 GLN 220 HB3 -0.05 -0.06 -0.01 -0.04 2.02 1.85 3hgsA1 GLN 220 HG2 0.00 -0.03 0.02 -0.04 2.40 2.35 3hgsA1 GLN 220 HG3 0.04 0.25 0.06 -0.04 2.39 2.70 3hgsA1 GLN 220 HE21 0.15 -0.05 -0.04 -0.04 6.97 6.99 3hgsA1 GLN 220 HE22 0.05 0.02 -0.02 -0.04 7.69 7.69 3hgsA1 VAL 221 H -0.38 0.54 -0.20 -0.55 8.24 7.65 3hgsA1 VAL 221 HA -0.30 0.00 0.46 -0.75 4.13 3.54 3hgsA1 VAL 221 HB -0.56 0.10 0.17 -0.04 2.12 1.78 3hgsA1 VAL 221 HG13 -0.88 -0.02 -0.12 -0.04 0.97 -0.09 3hgsA1 VAL 221 HG23 -0.99 0.01 0.01 -0.04 0.95 -0.06 3hgsA1 VAL 222 H -0.21 0.67 -0.07 -0.55 8.24 8.09 3hgsA1 VAL 222 HA -0.14 -0.00 0.38 -0.75 4.13 3.61 3hgsA1 VAL 222 HB -0.08 0.09 0.15 -0.04 2.12 2.23 3hgsA1 VAL 222 HG13 -0.05 -0.01 -0.12 -0.04 0.97 0.75 3hgsA1 VAL 222 HG23 -0.12 0.05 0.03 -0.04 0.95 0.87 3hgsA1 GLN 223 H -0.09 0.68 -0.12 -0.55 8.47 8.40 3hgsA1 GLN 223 HA -0.03 0.01 0.36 -0.75 4.36 3.94 3hgsA1 GLN 223 HB2 -0.04 0.07 0.11 -0.04 2.15 2.26 3hgsA1 GLN 223 HB3 -0.05 0.05 0.12 -0.04 2.02 2.10 3hgsA1 GLN 223 HG2 -0.02 -0.03 -0.02 -0.04 2.40 2.28 3hgsA1 GLN 223 HG3 -0.02 -0.01 -0.14 -0.04 2.39 2.17 3hgsA1 GLN 223 HE21 0.02 0.04 0.01 -0.04 6.97 7.00 3hgsA1 GLN 223 HE22 -0.00 -0.02 -0.00 -0.04 7.69 7.63 3hgsA1 ALA 224 H -0.08 0.53 -0.23 -0.55 8.40 8.08 3hgsA1 ALA 224 HA -0.03 0.01 0.35 -0.75 4.34 3.92 3hgsA1 ALA 224 HB3 -0.04 0.01 0.07 -0.04 1.41 1.40 3hgsA1 VAL 225 H -0.07 0.46 -0.15 -0.55 8.24 7.94 3hgsA1 VAL 225 HA -0.02 0.07 0.50 -0.75 4.13 3.93 3hgsA1 VAL 225 HB -0.05 -0.01 -0.01 -0.04 2.12 2.01 3hgsA1 VAL 225 HG13 -0.02 0.02 -0.11 -0.04 0.97 0.83 3hgsA1 VAL 225 HG23 -0.08 0.04 0.02 -0.04 0.95 0.89 3hgsA1 VAL 226 H -0.05 0.65 -0.12 -0.55 8.24 8.17 3hgsA1 VAL 226 HA -0.03 0.03 0.12 -0.75 4.13 3.49 3hgsA1 VAL 226 HB -0.02 0.12 0.14 -0.04 2.12 2.31 3hgsA1 VAL 226 HG13 -0.01 -0.03 -0.14 -0.04 0.97 0.75 3hgsA1 VAL 226 HG23 -0.03 0.04 -0.03 -0.04 0.95 0.89 3hgsA1 SER 227 H -0.02 0.68 -0.12 -0.55 8.46 8.46 3hgsA1 SER 227 HA -0.01 0.01 0.36 -0.75 4.49 4.10 3hgsA1 SER 227 HB2 -0.01 0.10 0.06 -0.04 3.95 4.06 3hgsA1 SER 227 HB3 -0.01 -0.06 0.08 -0.04 3.93 3.89 3hgsA1 ALA 228 H -0.02 0.19 -0.92 -0.55 8.40 7.11 3hgsA1 ALA 228 HA -0.01 0.11 0.85 -0.75 4.34 4.54 3hgsA1 ALA 228 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.44 3hgsA1 ILE 229 H -0.03 0.54 0.16 -0.55 8.25 8.38 3hgsA1 ILE 229 HA -0.02 0.20 0.98 -0.75 4.18 4.59 3hgsA1 ILE 229 HB -0.04 -0.00 0.12 -0.04 1.89 1.92 3hgsA1 ILE 229 HG12 -0.05 0.11 -0.04 -0.04 1.49 1.47 3hgsA1 ILE 229 HG13 -0.05 0.13 -0.32 -0.04 1.21 0.93 3hgsA1 ILE 229 HG23 -0.03 -0.00 -0.27 -0.04 0.93 0.59 3hgsA1 ILE 229 HD13 -0.10 -0.02 -0.09 -0.04 0.88 0.63 3hgsA1 GLY 230 H -0.02 0.50 0.12 -0.55 8.43 8.48 3hgsA1 GLY 230 HA2 -0.01 0.05 0.42 -0.51 4.01 3.95 3hgsA1 GLY 230 HA3 -0.02 0.12 0.65 -0.51 4.01 4.26 3hgsA1 ALA 231 H -0.01 0.20 0.09 -0.55 8.40 8.14 3hgsA1 ALA 231 HA -0.01 -0.00 0.34 -0.75 4.34 3.91 3hgsA1 ALA 231 HB3 0.00 -0.00 -0.18 -0.04 1.41 1.19 3hgsA1 ASP 232 H -0.00 0.04 -0.30 -0.55 8.40 7.59 3hgsA1 ASP 232 HA 0.05 0.19 0.35 -0.75 4.63 4.46 3hgsA1 ASP 232 HB2 0.00 -0.04 0.08 -0.04 2.71 2.71 3hgsA1 ASP 232 HB3 -0.01 -0.02 0.07 -0.04 2.70 2.71 3hgsA1 ARG 233 H -0.01 0.47 -0.37 -0.55 8.46 8.00 3hgsA1 ARG 233 HA 0.03 0.23 0.93 -0.75 4.34 4.77 3hgsA1 ARG 233 HB2 -0.07 0.11 0.05 -0.04 1.90 1.95 3hgsA1 ARG 233 HB3 -0.18 -0.11 0.26 -0.04 1.80 1.73 3hgsA1 ARG 233 HG2 0.08 0.14 0.04 -0.04 1.67 1.89 3hgsA1 ARG 233 HG3 0.01 -0.14 -0.09 -0.04 1.67 1.41 3hgsA1 ARG 233 HD2 -0.02 0.01 -0.03 -0.04 3.22 3.13 3hgsA1 ARG 233 HD3 0.03 -0.07 0.03 -0.04 3.22 3.17 3hgsA1 VAL 234 H -0.00 0.42 -0.29 -0.55 8.24 7.82 3hgsA1 VAL 234 HA -0.11 0.22 1.17 -0.75 4.13 4.66 3hgsA1 VAL 234 HB -0.05 0.04 0.14 -0.04 2.12 2.21 3hgsA1 VAL 234 HG13 -0.09 -0.03 -0.18 -0.04 0.97 0.63 3hgsA1 VAL 234 HG23 -0.07 0.03 -0.32 -0.04 0.95 0.54 3hgsA1 GLY 235 H -0.07 0.70 0.41 -0.55 8.43 8.92 3hgsA1 GLY 235 HA2 -0.65 0.17 0.96 -0.51 4.01 3.97 3hgsA1 GLY 235 HA3 -1.06 0.01 0.26 -0.51 4.01 2.70 3hgsA1 VAL 236 H -0.25 0.53 0.28 -0.55 8.24 8.24 3hgsA1 VAL 236 HA -0.07 0.13 1.10 -0.75 4.13 4.55 3hgsA1 VAL 236 HB -0.11 0.01 0.12 -0.04 2.12 2.10 3hgsA1 VAL 236 HG13 -0.07 -0.01 -0.11 -0.04 0.97 0.74 3hgsA1 VAL 236 HG23 -0.10 0.01 -0.21 -0.04 0.95 0.61 3hgsA1 ARG 237 H -0.04 0.65 0.31 -0.55 8.46 8.82 3hgsA1 ARG 237 HA -0.06 0.48 1.27 -0.75 4.34 5.27 3hgsA1 ARG 237 HB2 -0.10 -0.00 -0.15 -0.04 1.90 1.61 3hgsA1 ARG 237 HB3 -0.27 -0.19 0.05 -0.04 1.80 1.36 3hgsA1 ARG 237 HG2 -0.37 0.01 -0.11 -0.04 1.67 1.16 3hgsA1 ARG 237 HG3 -0.54 0.04 -0.14 -0.04 1.67 0.98 3hgsA1 ARG 237 HD2 -0.50 0.03 -0.16 -0.04 3.22 2.55 3hgsA1 ARG 237 HD3 -0.63 -0.10 -0.17 -0.04 3.22 2.28 3hgsA1 VAL 238 H -0.11 0.72 0.41 -0.55 8.24 8.71 3hgsA1 VAL 238 HA -0.04 0.14 0.48 -0.75 4.13 3.96 3hgsA1 VAL 238 HB 0.01 -0.08 0.08 -0.04 2.12 2.09 3hgsA1 VAL 238 HG13 -0.01 0.02 -0.24 -0.04 0.97 0.70 3hgsA1 VAL 238 HG23 -0.01 0.02 -0.10 -0.04 0.95 0.82 3hgsA1 SER 239 H 0.01 0.22 0.04 -0.55 8.46 8.18 3hgsA1 SER 239 HA 0.03 0.27 0.73 -0.75 4.49 4.77 3hgsA1 SER 239 HB2 0.13 0.07 0.19 -0.04 3.95 4.29 3hgsA1 SER 239 HB3 0.06 0.05 -0.02 -0.04 3.93 3.98 3hgsA1 PRO 240 HA 0.05 0.12 0.54 -0.51 4.44 4.64 3hgsA1 PRO 240 HB2 0.05 0.09 0.09 -0.04 2.28 2.47 3hgsA1 PRO 240 HB3 0.05 0.01 0.09 -0.04 2.02 2.12 3hgsA1 PRO 240 HG2 0.06 -0.01 0.06 -0.04 2.03 2.10 3hgsA1 PRO 240 HG3 0.06 0.05 0.07 -0.04 2.03 2.17 3hgsA1 PRO 240 HD2 0.05 0.22 0.07 -0.04 3.68 3.98 3hgsA1 PRO 240 HD3 0.04 0.11 0.04 -0.04 3.65 3.79 3hgsA1 ALA 241 H 0.06 0.16 -0.16 -0.55 8.40 7.91 3hgsA1 ALA 241 HA 0.05 0.14 0.68 -0.75 4.34 4.46 3hgsA1 ALA 241 HB3 0.05 0.00 0.09 -0.04 1.41 1.52 3hgsA1 ILE 242 H 0.07 0.36 -0.38 -0.55 8.25 7.74 3hgsA1 ILE 242 HA 0.06 0.11 0.89 -0.75 4.18 4.49 3hgsA1 ILE 242 HB 0.12 0.03 0.12 -0.04 1.89 2.12 3hgsA1 ILE 242 HG12 0.03 -0.00 -0.16 -0.04 1.49 1.32 3hgsA1 ILE 242 HG13 0.06 -0.00 -0.34 -0.04 1.21 0.88 3hgsA1 ILE 242 HG23 0.04 -0.02 -0.13 -0.04 0.93 0.78 3hgsA1 ILE 242 HD13 0.01 0.03 -0.26 -0.04 0.88 0.62 3hgsA1 ASP 243 H 0.08 0.12 0.05 -0.55 8.40 8.11 3hgsA1 ASP 243 HA 0.02 0.66 0.70 -0.75 4.63 5.24 3hgsA1 ASP 243 HB2 0.08 -0.09 -0.08 -0.04 2.71 2.57 3hgsA1 ASP 243 HB3 0.06 0.03 -0.15 -0.04 2.70 2.61 3hgsA1 HIS 244 H 0.07 0.03 -0.31 -0.55 8.41 7.65 3hgsA1 HIS 244 HA -0.49 -0.03 0.31 -0.75 4.63 3.68 3hgsA1 HIS 244 HB2 -0.14 -0.05 0.03 -0.04 3.26 3.06 3hgsA1 HIS 244 HB3 -0.20 -0.02 -0.13 -0.04 3.20 2.82 3hgsA1 HIS 244 HD2 -0.27 -0.06 0.03 -0.04 6.97 6.63 3hgsA1 HIS 244 HE1 0.17 0.02 -0.05 -0.04 7.75 7.84 3hgsA1 LEU 245 H -3.09 0.06 0.13 -0.55 8.37 4.92 3hgsA1 LEU 245 HA -2.24 -0.03 0.31 -0.75 4.35 1.63 3hgsA1 LEU 245 HB2 -0.84 0.24 -0.06 -0.04 1.64 0.94 3hgsA1 LEU 245 HB3 -0.82 0.03 0.14 -0.04 1.64 0.94 3hgsA1 LEU 245 HG -2.34 -0.16 -0.24 -0.04 1.64 -1.14 3hgsA1 LEU 245 HD13 -0.67 0.06 -0.08 -0.04 0.93 0.20 3hgsA1 LEU 245 HD23 -0.79 -0.00 -0.03 -0.04 0.89 0.03 3hgsA1 ASP 246 H -0.24 0.03 -0.05 -0.55 8.40 7.60 3hgsA1 ASP 246 HA 0.08 -0.04 0.27 -0.75 4.63 4.19 3hgsA1 ASP 246 HB2 -0.09 0.20 0.02 -0.04 2.71 2.79 3hgsA1 ASP 246 HB3 0.02 0.03 0.19 -0.04 2.70 2.90 3hgsA1 ALA 247 H -0.14 0.47 -0.53 -0.55 8.40 7.65 3hgsA1 ALA 247 HA -0.08 0.18 0.75 -0.75 4.34 4.44 3hgsA1 ALA 247 HB3 -0.13 0.01 -0.07 -0.04 1.41 1.18 3hgsA1 MET 248 H -0.01 0.26 -0.24 -0.55 8.47 7.93 3hgsA1 MET 248 HA 0.02 0.24 0.82 -0.75 4.52 4.85 3hgsA1 MET 248 HB2 0.04 -0.02 -0.10 -0.04 2.15 2.03 3hgsA1 MET 248 HB3 0.02 0.03 -0.05 -0.04 2.03 1.99 3hgsA1 MET 248 HG2 0.03 -0.02 -0.30 -0.04 2.63 2.30 3hgsA1 MET 248 HG3 0.03 -0.01 0.03 -0.04 2.56 2.58 3hgsA1 MET 248 HE3 0.03 -0.00 -0.09 -0.04 2.10 2.00 3hgsA1 ASP 249 H 0.03 0.31 0.15 -0.55 8.40 8.34 3hgsA1 ASP 249 HA 0.02 0.04 0.88 -0.75 4.63 4.81 3hgsA1 ASP 249 HB2 0.03 0.11 -0.06 -0.04 2.71 2.74 3hgsA1 ASP 249 HB3 0.03 0.03 -0.06 -0.04 2.70 2.65 3hgsA1 SER 250 H 0.02 0.16 0.09 -0.55 8.46 8.19 3hgsA1 SER 250 HA 0.02 0.12 0.39 -0.75 4.49 4.27 3hgsA1 SER 250 HB2 0.02 0.04 0.07 -0.04 3.95 4.03 3hgsA1 SER 250 HB3 0.01 0.06 0.08 -0.04 3.93 4.04 3hgsA1 ASN 251 H 0.02 0.01 -0.41 -0.55 8.53 7.60 3hgsA1 ASN 251 HA 0.02 0.26 0.78 -0.75 4.76 5.07 3hgsA1 ASN 251 HB2 0.02 0.10 -0.17 -0.04 2.88 2.79 3hgsA1 ASN 251 HB3 0.02 -0.06 0.15 -0.04 2.79 2.86 3hgsA1 ASN 251 HD21 0.02 0.04 0.01 -0.04 7.03 7.06 3hgsA1 ASN 251 HD22 0.02 0.05 -0.00 -0.04 7.74 7.77 3hgsA1 PRO 252 HA 0.04 0.10 0.35 -0.51 4.44 4.42 3hgsA1 PRO 252 HB2 0.04 -0.03 0.05 -0.04 2.28 2.29 3hgsA1 PRO 252 HB3 0.04 0.05 -0.23 -0.04 2.02 1.84 3hgsA1 PRO 252 HG2 0.04 0.06 0.06 -0.04 2.03 2.15 3hgsA1 PRO 252 HG3 0.04 0.12 0.08 -0.04 2.03 2.23 3hgsA1 PRO 252 HD2 0.03 0.10 0.10 -0.04 3.68 3.87 3hgsA1 PRO 252 HD3 0.03 0.37 -0.25 -0.04 3.65 3.76 3hgsA1 LEU 253 H 0.03 0.16 -0.15 -0.55 8.37 7.87 3hgsA1 LEU 253 HA 0.04 0.10 0.40 -0.75 4.35 4.14 3hgsA1 LEU 253 HB2 0.03 0.02 0.08 -0.04 1.64 1.73 3hgsA1 LEU 253 HB3 0.03 -0.03 0.04 -0.04 1.64 1.64 3hgsA1 LEU 253 HG 0.03 0.01 -0.22 -0.04 1.64 1.41 3hgsA1 LEU 253 HD13 0.03 0.00 0.06 -0.04 0.93 0.98 3hgsA1 LEU 253 HD23 0.02 0.01 -0.04 -0.04 0.89 0.85 3hgsA1 SER 254 H 0.03 0.11 -0.24 -0.55 8.46 7.81 3hgsA1 SER 254 HA 0.03 0.10 0.45 -0.75 4.49 4.31 3hgsA1 SER 254 HB2 0.02 0.00 0.08 -0.04 3.95 4.02 3hgsA1 SER 254 HB3 0.03 0.07 0.13 -0.04 3.93 4.11 3hgsA1 LEU 255 H 0.03 0.52 -0.07 -0.55 8.37 8.30 3hgsA1 LEU 255 HA 0.04 0.03 0.42 -0.75 4.35 4.09 3hgsA1 LEU 255 HB2 0.04 -0.05 0.08 -0.04 1.64 1.66 3hgsA1 LEU 255 HB3 0.04 0.09 0.15 -0.04 1.64 1.88 3hgsA1 LEU 255 HG 0.05 -0.02 -0.23 -0.04 1.64 1.39 3hgsA1 LEU 255 HD13 0.05 -0.00 0.02 -0.04 0.93 0.95 3hgsA1 LEU 255 HD23 0.04 -0.02 -0.12 -0.04 0.89 0.75 3hgsA1 GLY 256 H 0.04 0.56 -0.08 -0.55 8.43 8.41 3hgsA1 GLY 256 HA2 0.05 0.00 0.41 -0.51 4.01 3.96 3hgsA1 GLY 256 HA3 0.06 0.08 0.32 -0.51 4.01 3.95 3hgsA1 LEU 257 H 0.04 0.52 -0.14 -0.55 8.37 8.24 3hgsA1 LEU 257 HA 0.05 0.06 0.43 -0.75 4.35 4.14 3hgsA1 LEU 257 HB2 0.03 0.06 0.16 -0.04 1.64 1.85 3hgsA1 LEU 257 HB3 0.03 -0.02 0.00 -0.04 1.64 1.61 3hgsA1 LEU 257 HG 0.04 0.08 0.06 -0.04 1.64 1.78 3hgsA1 LEU 257 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.84 3hgsA1 LEU 257 HD23 0.04 0.01 -0.06 -0.04 0.89 0.83 3hgsA1 ALA 258 H 0.04 0.51 -0.24 -0.55 8.40 8.16 3hgsA1 ALA 258 HA 0.03 -0.00 0.41 -0.75 4.34 4.02 3hgsA1 ALA 258 HB3 0.03 0.02 0.09 -0.04 1.41 1.52 3hgsA1 VAL 259 H 0.04 0.51 -0.20 -0.55 8.24 8.04 3hgsA1 VAL 259 HA 0.04 0.00 0.44 -0.75 4.13 3.86 3hgsA1 VAL 259 HB 0.04 0.15 0.19 -0.04 2.12 2.46 3hgsA1 VAL 259 HG13 0.01 -0.02 -0.16 -0.04 0.97 0.76 3hgsA1 VAL 259 HG23 0.04 0.02 0.02 -0.04 0.95 0.99 3hgsA1 VAL 260 H 0.06 0.63 -0.03 -0.55 8.24 8.35 3hgsA1 VAL 260 HA 0.11 -0.01 0.36 -0.75 4.13 3.83 3hgsA1 VAL 260 HB 0.09 0.05 0.15 -0.04 2.12 2.37 3hgsA1 VAL 260 HG13 0.20 -0.02 -0.31 -0.04 0.97 0.79 3hgsA1 VAL 260 HG23 0.11 0.04 0.02 -0.04 0.95 1.08 3hgsA1 GLU 261 H 0.06 0.61 -0.23 -0.55 8.60 8.49 3hgsA1 GLU 261 HA 0.05 0.05 0.39 -0.75 4.29 4.03 3hgsA1 GLU 261 HB2 0.04 0.03 0.10 -0.04 2.09 2.22 3hgsA1 GLU 261 HB3 0.04 0.09 0.11 -0.04 1.99 2.18 3hgsA1 GLU 261 HG2 0.02 -0.04 -0.01 -0.04 2.34 2.27 3hgsA1 GLU 261 HG3 0.03 -0.03 -0.19 -0.04 2.34 2.12 3hgsA1 ARG 262 H 0.05 0.42 -0.24 -0.55 8.46 8.13 3hgsA1 ARG 262 HA 0.04 0.00 0.45 -0.75 4.34 4.08 3hgsA1 ARG 262 HB2 0.03 0.12 0.14 -0.04 1.90 2.15 3hgsA1 ARG 262 HB3 0.02 -0.07 0.04 -0.04 1.80 1.75 3hgsA1 ARG 262 HG2 0.03 0.44 0.16 -0.04 1.67 2.26 3hgsA1 ARG 262 HG3 0.03 -0.06 0.01 -0.04 1.67 1.60 3hgsA1 ARG 262 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.17 3hgsA1 ARG 262 HD3 0.03 -0.03 -0.05 -0.04 3.22 3.13 3hgsA1 LEU 263 H 0.06 0.53 -0.13 -0.55 8.37 8.29 3hgsA1 LEU 263 HA 0.05 -0.00 0.42 -0.75 4.35 4.07 3hgsA1 LEU 263 HB2 0.17 0.13 0.13 -0.04 1.64 2.03 3hgsA1 LEU 263 HB3 0.14 -0.03 -0.00 -0.04 1.64 1.71 3hgsA1 LEU 263 HG 0.03 0.25 0.00 -0.04 1.64 1.88 3hgsA1 LEU 263 HD13 -0.09 -0.01 -0.08 -0.04 0.93 0.71 3hgsA1 LEU 263 HD23 -0.01 -0.03 -0.07 -0.04 0.89 0.74 3hgsA1 ASN 264 H 0.11 0.65 -0.02 -0.55 8.53 8.72 3hgsA1 ASN 264 HA 0.03 0.04 0.46 -0.75 4.76 4.53 3hgsA1 ASN 264 HB2 0.03 0.09 0.19 -0.04 2.88 3.15 3hgsA1 ASN 264 HB3 -0.02 -0.04 0.04 -0.04 2.79 2.73 3hgsA1 ASN 264 HD21 0.02 0.50 0.25 -0.04 7.03 7.77 3hgsA1 ASN 264 HD22 0.02 -0.08 0.04 -0.04 7.74 7.67 3hgsA1 LYS 265 H 0.03 0.51 -0.25 -0.55 8.42 8.15 3hgsA1 LYS 265 HA -0.12 -0.01 0.43 -0.75 4.32 3.87 3hgsA1 LYS 265 HB2 0.03 0.13 0.17 -0.04 1.87 2.16 3hgsA1 LYS 265 HB3 0.07 0.13 0.17 -0.04 1.79 2.12 3hgsA1 LYS 265 HG2 0.34 -0.02 -0.07 -0.04 1.46 1.67 3hgsA1 LYS 265 HG3 0.08 -0.04 0.06 -0.04 1.46 1.53 3hgsA1 LYS 265 HD2 0.08 -0.01 -0.00 -0.04 1.69 1.72 3hgsA1 LYS 265 HD3 0.08 -0.00 -0.00 -0.04 1.68 1.72 3hgsA1 LYS 265 HE2 0.23 -0.01 -0.01 -0.04 2.99 3.17 3hgsA1 LYS 265 HE3 0.07 -0.04 -0.02 -0.04 2.99 2.96 3hgsA1 ILE 266 H 0.05 0.54 -0.13 -0.55 8.25 8.16 3hgsA1 ILE 266 HA 0.10 -0.03 0.41 -0.75 4.18 3.90 3hgsA1 ILE 266 HB 0.04 0.15 0.22 -0.04 1.89 2.25 3hgsA1 ILE 266 HG12 0.03 -0.06 0.03 -0.04 1.49 1.44 3hgsA1 ILE 266 HG13 0.04 0.12 0.09 -0.04 1.21 1.42 3hgsA1 ILE 266 HG23 0.02 -0.01 -0.17 -0.04 0.93 0.72 3hgsA1 ILE 266 HD13 -0.01 -0.04 -0.05 -0.04 0.88 0.74 3hgsA1 GLN 267 H 0.02 0.56 -0.10 -0.55 8.47 8.40 3hgsA1 GLN 267 HA 0.01 0.16 0.49 -0.75 4.36 4.26 3hgsA1 GLN 267 HB2 -0.02 0.09 0.18 -0.04 2.15 2.36 3hgsA1 GLN 267 HB3 -0.01 -0.05 -0.08 -0.04 2.02 1.84 3hgsA1 GLN 267 HG2 0.05 -0.04 0.16 -0.04 2.40 2.52 3hgsA1 GLN 267 HG3 0.07 0.27 0.14 -0.04 2.39 2.83 3hgsA1 GLN 267 HE21 -0.22 0.45 0.12 -0.04 6.97 7.28 3hgsA1 GLN 267 HE22 -0.06 -0.01 0.10 -0.04 7.69 7.69 3hgsA1 LEU 268 H -0.09 0.59 -0.07 -0.55 8.37 8.26 3hgsA1 LEU 268 HA -0.08 0.01 0.39 -0.75 4.35 3.92 3hgsA1 LEU 268 HB2 -0.31 0.06 0.18 -0.04 1.64 1.53 3hgsA1 LEU 268 HB3 -0.21 -0.06 0.02 -0.04 1.64 1.35 3hgsA1 LEU 268 HG -0.09 0.17 0.09 -0.04 1.64 1.76 3hgsA1 LEU 268 HD13 -0.11 -0.03 -0.02 -0.04 0.93 0.73 3hgsA1 LEU 268 HD23 -0.07 -0.02 -0.01 -0.04 0.89 0.75 3hgsA1 HIS 269 H -0.18 0.62 -0.05 -0.55 8.41 8.25 3hgsA1 HIS 269 HA -0.01 0.01 0.46 -0.75 4.63 4.34 3hgsA1 HIS 269 HB2 -0.01 0.06 0.15 -0.04 3.26 3.42 3hgsA1 HIS 269 HB3 -0.01 -0.07 0.03 -0.04 3.20 3.11 3hgsA1 HIS 269 HD2 -0.00 -0.03 -0.13 -0.04 6.97 6.77 3hgsA1 HIS 269 HE1 -0.00 -0.05 -0.01 -0.04 7.75 7.65 3hgsA1 SER 270 H 0.06 0.69 -0.03 -0.55 8.46 8.63 3hgsA1 SER 270 HA 0.03 -0.01 0.45 -0.75 4.49 4.21 3hgsA1 SER 270 HB2 0.02 0.13 0.15 -0.04 3.95 4.20 3hgsA1 SER 270 HB3 0.01 -0.11 0.06 -0.04 3.93 3.84 3hgsA1 GLY 271 H 0.00 0.33 -0.52 -0.55 8.43 7.70 3hgsA1 GLY 271 HA2 -0.01 0.02 0.30 -0.51 4.01 3.80 3hgsA1 GLY 271 HA3 -0.00 0.02 0.53 -0.51 4.01 4.04 3hgsA1 SER 272 H -0.01 0.44 0.02 -0.55 8.46 8.37 3hgsA1 SER 272 HA -0.01 0.05 0.59 -0.75 4.49 4.37 3hgsA1 SER 272 HB2 -0.01 0.14 -0.21 -0.04 3.95 3.83 3hgsA1 SER 272 HB3 -0.00 -0.09 -0.15 -0.04 3.93 3.64 3hgsA1 LYS 273 H -0.00 0.11 0.10 -0.55 8.42 8.07 3hgsA1 LYS 273 HA 0.02 0.07 0.66 -0.75 4.32 4.31 3hgsA1 LYS 273 HB2 0.01 -0.03 0.09 -0.04 1.87 1.90 3hgsA1 LYS 273 HB3 0.04 0.11 0.09 -0.04 1.79 2.00 3hgsA1 LYS 273 HG2 -0.04 0.01 -0.01 -0.04 1.46 1.38 3hgsA1 LYS 273 HG3 -0.02 -0.06 0.00 -0.04 1.46 1.34 3hgsA1 LYS 273 HD2 -0.02 -0.04 0.02 -0.04 1.69 1.61 3hgsA1 LYS 273 HD3 -0.07 0.20 0.09 -0.04 1.68 1.85 3hgsA1 LYS 273 HE2 -0.04 -0.04 -0.04 -0.04 2.99 2.82 3hgsA1 LYS 273 HE3 -0.06 -0.03 -0.12 -0.04 2.99 2.73 3hgsA1 LEU 274 H 0.10 0.05 0.13 -0.55 8.37 8.10 3hgsA1 LEU 274 HA 0.03 0.33 0.54 -0.75 4.35 4.50 3hgsA1 LEU 274 HB2 0.14 -0.08 0.01 -0.04 1.64 1.67 3hgsA1 LEU 274 HB3 -0.02 0.17 0.22 -0.04 1.64 1.97 3hgsA1 LEU 274 HG 0.06 -0.03 0.05 -0.04 1.64 1.68 3hgsA1 LEU 274 HD13 0.05 -0.02 -0.03 -0.04 0.93 0.89 3hgsA1 LEU 274 HD23 -0.02 0.00 0.01 -0.04 0.89 0.85 3hgsA1 ALA 275 H -0.01 0.64 0.27 -0.55 8.40 8.76 3hgsA1 ALA 275 HA 0.15 0.05 0.37 -0.75 4.34 4.16 3hgsA1 ALA 275 HB3 0.14 -0.01 -0.21 -0.04 1.41 1.28 3hgsA1 TYR 276 H -0.22 0.24 0.02 -0.55 8.29 7.78 3hgsA1 TYR 276 HA 0.15 0.13 0.37 -0.75 4.56 4.46 3hgsA1 TYR 276 HB2 -0.05 0.02 -0.17 -0.04 3.06 2.82 3hgsA1 TYR 276 HB3 -0.00 0.24 -0.23 -0.04 2.98 2.95 3hgsA1 TYR 276 HD2 -0.15 0.08 -0.67 -0.04 7.15 6.37 3hgsA1 TYR 276 HE2 -0.22 0.01 -0.31 -0.04 6.85 6.29 3hgsA1 LEU 277 H 0.09 0.81 0.29 -0.55 8.37 9.01 3hgsA1 LEU 277 HA -0.16 0.10 0.88 -0.75 4.35 4.42 3hgsA1 LEU 277 HB2 -1.14 -0.02 -0.02 -0.04 1.64 0.42 3hgsA1 LEU 277 HB3 -0.42 0.11 0.11 -0.04 1.64 1.40 3hgsA1 LEU 277 HG -0.19 -0.04 -0.33 -0.04 1.64 1.05 3hgsA1 LEU 277 HD13 -0.14 -0.00 -0.03 -0.04 0.93 0.71 3hgsA1 LEU 277 HD23 -0.03 -0.00 -0.10 -0.04 0.89 0.72 3hgsA1 HIS 278 H 0.05 0.84 0.39 -0.55 8.41 9.14 3hgsA1 HIS 278 HA -0.34 0.25 0.96 -0.75 4.63 4.75 3hgsA1 HIS 278 HB2 0.19 -0.01 -0.20 -0.04 3.26 3.20 3hgsA1 HIS 278 HB3 -0.03 -0.11 0.04 -0.04 3.20 3.07 3hgsA1 HIS 278 HD2 -0.30 0.27 -0.05 -0.04 6.97 6.85 3hgsA1 HIS 278 HE1 -0.23 -0.01 -0.19 -0.04 7.75 7.28 3hgsA1 VAL 279 H -0.22 0.71 0.33 -0.55 8.24 8.52 3hgsA1 VAL 279 HA -0.13 0.30 1.30 -0.75 4.13 4.85 3hgsA1 VAL 279 HB -0.07 0.02 0.10 -0.04 2.12 2.13 3hgsA1 VAL 279 HG13 0.07 -0.01 -0.18 -0.04 0.97 0.81 3hgsA1 VAL 279 HG23 -0.03 -0.01 -0.23 -0.04 0.95 0.64 3hgsA1 THR 280 H -0.07 0.39 0.33 -0.55 8.28 8.38 3hgsA1 THR 280 HA -0.01 0.17 0.75 -0.75 4.39 4.55 3hgsA1 THR 280 HB 0.19 -0.10 0.09 -0.04 4.32 4.46 3hgsA1 THR 280 HG23 0.01 -0.00 -0.15 -0.04 1.22 1.03 3hgsA1 GLN 281 H 0.06 0.69 0.42 -0.55 8.47 9.09 3hgsA1 GLN 281 HA 0.06 0.08 0.95 -0.75 4.36 4.70 3hgsA1 GLN 281 HB2 0.06 -0.02 0.11 -0.04 2.15 2.27 3hgsA1 GLN 281 HB3 0.11 -0.02 0.04 -0.04 2.02 2.11 3hgsA1 GLN 281 HG2 0.11 0.16 0.14 -0.04 2.40 2.77 3hgsA1 GLN 281 HG3 -0.01 0.04 -0.34 -0.04 2.39 2.04 3hgsA1 GLN 281 HE21 -0.08 -0.12 -0.08 -0.04 6.97 6.64 3hgsA1 GLN 281 HE22 -0.08 0.27 -0.04 -0.04 7.69 7.80 3hgsA1 PRO 282 HA 0.01 0.06 0.51 -0.51 4.44 4.51 3hgsA1 PRO 282 HB2 0.04 -0.04 -0.07 -0.04 2.28 2.18 3hgsA1 PRO 282 HB3 0.04 0.01 0.08 -0.04 2.02 2.11 3hgsA1 PRO 282 HG2 0.05 0.09 0.04 -0.04 2.03 2.17 3hgsA1 PRO 282 HG3 0.05 0.01 -0.37 -0.04 2.03 1.67 3hgsA1 PRO 282 HD2 0.05 0.08 0.18 -0.04 3.68 3.94 3hgsA1 PRO 282 HD3 0.05 0.10 0.19 -0.04 3.65 3.95 3hgsA1 ARG 283 H -0.01 0.20 0.10 -0.55 8.46 8.19 3hgsA1 ARG 283 HA -0.15 0.12 0.80 -0.75 4.34 4.37 3hgsA1 ARG 283 HB2 -0.08 -0.07 0.10 -0.04 1.90 1.81 3hgsA1 ARG 283 HB3 -0.18 0.08 0.01 -0.04 1.80 1.66 3hgsA1 ARG 283 HG2 -0.10 0.03 -0.51 -0.04 1.67 1.05 3hgsA1 ARG 283 HG3 -0.13 -0.08 -0.13 -0.04 1.67 1.29 3hgsA1 ARG 283 HD2 -0.24 -0.05 0.00 -0.04 3.22 2.89 3hgsA1 ARG 283 HD3 -0.19 0.04 0.04 -0.04 3.22 3.07 3hgsA1 TYR 284 H -0.18 0.09 0.07 -0.55 8.29 7.71 3hgsA1 TYR 284 HA -0.01 0.09 0.49 -0.75 4.56 4.37 3hgsA1 TYR 284 HB2 -0.02 0.03 0.09 -0.04 3.06 3.12 3hgsA1 TYR 284 HB3 -0.01 -0.03 0.08 -0.04 2.98 2.98 3hgsA1 TYR 284 HD2 -0.02 -0.02 -0.42 -0.04 7.15 6.64 3hgsA1 TYR 284 HE2 -0.02 -0.02 -0.07 -0.04 6.85 6.70 3hgsA1 VAL 285 H 0.16 0.19 0.18 -0.55 8.24 8.22 3hgsA1 VAL 285 HA 0.04 0.15 0.95 -0.75 4.13 4.51 3hgsA1 VAL 285 HB -0.03 -0.01 0.15 -0.04 2.12 2.20 3hgsA1 VAL 285 HG13 -0.08 0.04 -0.06 -0.04 0.97 0.84 3hgsA1 VAL 285 HG23 -0.00 0.01 -0.08 -0.04 0.95 0.84 3hgsA1 ALA 286 H 0.05 0.08 0.02 -0.55 8.40 8.01 3hgsA1 ALA 286 HA -0.11 0.23 0.84 -0.75 4.34 4.54 3hgsA1 ALA 286 HB3 0.13 0.01 0.09 -0.04 1.41 1.61 3hgsA1 TYR 287 H 0.12 0.26 0.11 -0.55 8.29 8.22 3hgsA1 TYR 287 HA 0.03 0.17 0.90 -0.75 4.56 4.90 3hgsA1 TYR 287 HB2 0.02 -0.00 0.02 -0.04 3.06 3.05 3hgsA1 TYR 287 HB3 0.02 0.04 -0.06 -0.04 2.98 2.94 3hgsA1 TYR 287 HD2 0.01 -0.05 -0.02 -0.04 7.15 7.05 3hgsA1 TYR 287 HE2 0.01 -0.01 -0.01 -0.04 6.85 6.79 3hgsA1 GLY 288 H 0.16 0.18 0.10 -0.55 8.43 8.33 3hgsA1 GLY 288 HA2 0.07 0.03 0.32 -0.51 4.01 3.91 3hgsA1 GLY 288 HA3 0.08 0.07 0.36 -0.51 4.01 4.01 3hgsA1 GLN 289 H 0.05 -0.06 -0.49 -0.55 8.47 7.43 3hgsA1 GLN 289 HA 0.04 0.22 0.53 -0.75 4.36 4.39 3hgsA1 GLU 298 HA 0.03 0.01 0.20 -0.75 4.29 3.76 3hgsA1 GLU 299 H 0.02 0.20 0.03 -0.55 8.60 8.31 3hgsA1 GLU 299 HA 0.02 0.01 0.38 -0.75 4.29 3.95 3hgsA1 GLU 299 HB2 0.07 -0.08 0.17 -0.04 2.09 2.21 3hgsA1 GLU 299 HB3 0.07 0.29 0.22 -0.04 1.99 2.52 3hgsA1 GLU 299 HG2 0.09 0.25 0.12 -0.04 2.34 2.76 3hgsA1 GLU 299 HG3 0.06 -0.37 -0.18 -0.04 2.34 1.82 3hgsA1 GLU 300 H 0.02 0.18 0.15 -0.55 8.60 8.41 3hgsA1 GLU 300 HA 0.03 0.09 0.37 -0.75 4.29 4.03 3hgsA1 GLU 300 HB2 0.02 0.06 0.15 -0.04 2.09 2.28 3hgsA1 GLU 300 HB3 0.03 -0.05 0.18 -0.04 1.99 2.11 3hgsA1 GLU 300 HG2 0.04 0.01 -0.30 -0.04 2.34 2.05 3hgsA1 GLU 300 HG3 0.03 0.01 0.00 -0.04 2.34 2.34 3hgsA1 GLU 301 H 0.08 0.10 -0.09 -0.55 8.60 8.15 3hgsA1 GLU 301 HA 0.06 0.05 0.39 -0.75 4.29 4.04 3hgsA1 ALA 302 H 0.06 0.14 -0.28 -0.55 8.40 7.77 3hgsA1 ALA 302 HA 0.05 0.08 0.45 -0.75 4.34 4.17 3hgsA1 ALA 302 HB3 0.04 0.04 -0.04 -0.04 1.41 1.41 3hgsA1 ARG 303 H 0.04 0.59 -0.13 -0.55 8.46 8.40 3hgsA1 ARG 303 HA 0.01 0.07 0.38 -0.75 4.34 4.05 3hgsA1 ARG 303 HB2 0.02 0.04 0.05 -0.04 1.90 1.98 3hgsA1 ARG 303 HB3 0.01 -0.02 0.01 -0.04 1.80 1.75 3hgsA1 ARG 303 HG2 0.02 0.02 -0.03 -0.04 1.67 1.64 3hgsA1 ARG 303 HG3 0.02 0.27 -0.07 -0.04 1.67 1.85 3hgsA1 ARG 303 HD2 0.01 0.00 -0.05 -0.04 3.22 3.15 3hgsA1 ARG 303 HD3 0.02 -0.07 -0.10 -0.04 3.22 3.03 3hgsA1 LEU 304 H 0.04 0.46 -0.24 -0.55 8.37 8.08 3hgsA1 LEU 304 HA 0.03 0.01 0.44 -0.75 4.35 4.07 3hgsA1 LEU 304 HB2 0.04 0.07 0.11 -0.04 1.64 1.82 3hgsA1 LEU 304 HB3 0.06 0.13 0.09 -0.04 1.64 1.87 3hgsA1 LEU 304 HG 0.04 -0.06 0.04 -0.04 1.64 1.62 3hgsA1 LEU 304 HD13 0.05 -0.03 -0.06 -0.04 0.93 0.85 3hgsA1 LEU 304 HD23 0.06 -0.00 -0.15 -0.04 0.89 0.76 3hgsA1 MET 305 H 0.06 0.39 -0.22 -0.55 8.47 8.15 3hgsA1 MET 305 HA 0.13 -0.00 0.48 -0.75 4.52 4.37 3hgsA1 MET 305 HB2 0.10 0.14 0.22 -0.04 2.15 2.56 3hgsA1 MET 305 HB3 0.18 0.05 0.01 -0.04 2.03 2.23 3hgsA1 MET 305 HG2 0.11 -0.01 0.07 -0.04 2.63 2.76 3hgsA1 MET 305 HG3 0.15 0.01 0.03 -0.04 2.56 2.71 3hgsA1 MET 305 HE3 0.21 0.04 0.05 -0.04 2.10 2.36 3hgsA1 ARG 306 H 0.01 0.56 0.02 -0.55 8.46 8.50 3hgsA1 ARG 306 HA -0.13 0.13 0.43 -0.75 4.34 4.02 3hgsA1 ARG 306 HB2 -0.01 0.02 0.10 -0.04 1.90 1.96 3hgsA1 ARG 306 HB3 -0.02 0.00 0.10 -0.04 1.80 1.85 3hgsA1 ARG 306 HG2 -0.02 -0.03 -0.04 -0.04 1.67 1.54 3hgsA1 ARG 306 HG3 -0.05 -0.03 -0.13 -0.04 1.67 1.42 3hgsA1 ARG 306 HD2 -0.08 0.03 0.09 -0.04 3.22 3.21 3hgsA1 ARG 306 HD3 -0.02 -0.03 -0.05 -0.04 3.22 3.07 3hgsA1 THR 307 H -0.02 0.44 -0.41 -0.55 8.28 7.74 3hgsA1 THR 307 HA -0.03 0.04 0.43 -0.75 4.39 4.08 3hgsA1 THR 307 HB 0.01 0.08 0.18 -0.04 4.32 4.54 3hgsA1 THR 307 HG23 0.01 -0.03 -0.13 -0.04 1.22 1.03 3hgsA1 LEU 308 H -0.02 0.45 -0.08 -0.55 8.37 8.18 3hgsA1 LEU 308 HA 0.04 -0.03 0.39 -0.75 4.35 4.00 3hgsA1 LEU 308 HB2 0.13 0.14 0.10 -0.04 1.64 1.97 3hgsA1 LEU 308 HB3 0.18 -0.05 -0.01 -0.04 1.64 1.71 3hgsA1 LEU 308 HG 0.07 0.33 0.14 -0.04 1.64 2.15 3hgsA1 LEU 308 HD13 0.14 -0.04 -0.03 -0.04 0.93 0.96 3hgsA1 LEU 308 HD23 0.07 -0.02 -0.11 -0.04 0.89 0.78 3hgsA1 ARG 309 H -0.39 0.47 -0.25 -0.55 8.46 7.74 3hgsA1 ARG 309 HA -0.68 -0.01 0.41 -0.75 4.34 3.31 3hgsA1 ARG 309 HB2 -1.55 0.00 0.12 -0.04 1.90 0.43 3hgsA1 ARG 309 HB3 -0.44 0.08 0.17 -0.04 1.80 1.57 3hgsA1 ARG 309 HG2 -0.41 -0.08 0.03 -0.04 1.67 1.16 3hgsA1 ARG 309 HG3 -0.41 0.13 -0.13 -0.04 1.67 1.22 3hgsA1 ARG 309 HD2 -0.16 -0.01 -0.14 -0.04 3.22 2.87 3hgsA1 ARG 309 HD3 -0.11 -0.02 -0.28 -0.04 3.22 2.77 3hgsA1 ASN 310 H -0.14 0.60 -0.03 -0.55 8.53 8.41 3hgsA1 ASN 310 HA -0.06 0.07 0.40 -0.75 4.76 4.41 3hgsA1 ASN 310 HB2 -0.05 0.01 0.14 -0.04 2.88 2.95 3hgsA1 ASN 310 HB3 -0.03 -0.09 0.01 -0.04 2.79 2.64 3hgsA1 ASN 310 HD21 -0.04 -0.06 -0.04 -0.04 7.03 6.85 3hgsA1 ASN 310 HD22 -0.03 -0.09 -0.08 -0.04 7.74 7.49 3hgsA1 ALA 311 H -0.02 0.35 -0.37 -0.55 8.40 7.82 3hgsA1 ALA 311 HA 0.01 0.03 0.49 -0.75 4.34 4.11 3hgsA1 ALA 311 HB3 0.04 -0.04 0.07 -0.04 1.41 1.44 3hgsA1 TYR 312 H 0.12 0.42 -0.25 -0.55 8.29 8.03 3hgsA1 TYR 312 HA 0.03 -0.02 0.67 -0.75 4.56 4.49 3hgsA1 TYR 312 HB2 0.11 -0.11 0.03 -0.04 3.06 3.05 3hgsA1 TYR 312 HB3 0.11 0.13 0.13 -0.04 2.98 3.31 3hgsA1 TYR 312 HD2 0.14 0.04 -0.19 -0.04 7.15 7.11 3hgsA1 TYR 312 HE2 0.09 0.00 -0.34 -0.04 6.85 6.56 3hgsA1 GLN 313 H -0.39 0.08 0.11 -0.55 8.47 7.72 3hgsA1 GLN 313 HA -0.25 0.17 0.57 -0.75 4.36 4.09 3hgsA1 GLN 313 HB2 -0.23 -0.07 0.24 -0.04 2.15 2.04 3hgsA1 GLN 313 HB3 -0.17 -0.01 0.10 -0.04 2.02 1.90 3hgsA1 GLN 313 HG2 -0.10 0.06 -0.04 -0.04 2.40 2.28 3hgsA1 GLN 313 HG3 -0.11 0.08 0.06 -0.04 2.39 2.37 3hgsA1 GLN 313 HE21 -0.05 -0.05 -0.00 -0.04 6.97 6.83 3hgsA1 GLN 313 HE22 -0.06 0.04 -0.01 -0.04 7.69 7.62 3hgsA1 GLY 314 H -0.28 0.56 0.17 -0.55 8.43 8.34 3hgsA1 GLY 314 HA2 -0.05 0.01 0.27 -0.51 4.01 3.72 3hgsA1 GLY 314 HA3 -0.16 0.07 0.52 -0.51 4.01 3.93 3hgsA1 THR 315 H 0.27 0.20 0.11 -0.55 8.28 8.30 3hgsA1 THR 315 HA 0.25 0.06 0.51 -0.75 4.39 4.46 3hgsA1 THR 315 HB 0.29 0.14 0.26 -0.04 4.32 4.97 3hgsA1 THR 315 HG23 0.09 -0.02 -0.16 -0.04 1.22 1.09 3hgsA1 PHE 316 H 0.18 0.15 0.26 -0.55 8.34 8.38 3hgsA1 PHE 316 HA 0.05 0.28 1.11 -0.75 4.62 5.31 3hgsA1 PHE 316 HB2 0.13 0.18 0.02 -0.04 3.15 3.43 3hgsA1 PHE 316 HB3 0.00 -0.11 0.18 -0.04 3.06 3.09 3hgsA1 PHE 316 HD2 0.02 -0.02 -0.06 -0.04 7.28 7.17 3hgsA1 PHE 316 HE2 0.01 -0.08 -0.14 -0.04 7.38 7.14 3hgsA1 PHE 316 HZ 0.03 -0.10 -0.02 -0.04 7.32 7.18 3hgsA1 ILE 317 H -0.55 0.75 0.40 -0.55 8.25 8.31 3hgsA1 ILE 317 HA -0.33 0.27 1.08 -0.75 4.18 4.45 3hgsA1 ILE 317 HB -0.77 -0.12 0.10 -0.04 1.89 1.06 3hgsA1 ILE 317 HG12 -0.43 0.04 -0.26 -0.04 1.49 0.80 3hgsA1 ILE 317 HG13 -0.42 0.00 -0.31 -0.04 1.21 0.44 3hgsA1 ILE 317 HG23 -0.69 -0.00 -0.31 -0.04 0.93 -0.11 3hgsA1 ILE 317 HD13 -1.19 -0.00 -0.27 -0.04 0.88 -0.62 3hgsA1 CYS 318 H -0.28 0.50 0.33 -0.55 8.50 8.50 3hgsA1 CYS 318 HA -0.17 0.20 0.97 -0.75 4.58 4.83 3hgsA1 CYS 318 HB2 0.04 -0.02 0.06 -0.04 2.97 3.01 3hgsA1 CYS 318 HB3 0.14 0.08 0.03 -0.04 2.97 3.17 3hgsA1 SER 319 H 0.02 0.49 0.41 -0.55 8.46 8.84 3hgsA1 SER 319 HA -0.12 0.18 0.78 -0.75 4.49 4.59 3hgsA1 SER 319 HB2 0.14 0.05 -0.33 -0.04 3.95 3.76 3hgsA1 SER 319 HB3 -0.06 -0.03 -0.15 -0.04 3.93 3.65 3hgsA1 GLY 320 H 0.08 0.09 0.14 -0.55 8.43 8.20 3hgsA1 GLY 320 HA2 -0.01 -0.06 0.44 -0.51 4.01 3.87 3hgsA1 GLY 320 HA3 0.03 0.34 1.04 -0.51 4.01 4.90 3hgsA1 GLY 321 H -0.02 0.05 0.19 -0.55 8.43 8.10 3hgsA1 GLY 321 HA2 -0.04 -0.00 0.34 -0.51 4.01 3.80 3hgsA1 GLY 321 HA3 -0.11 0.10 0.36 -0.51 4.01 3.85 3hgsA1 TYR 322 H 0.07 -0.06 -0.24 -0.55 8.29 7.51 3hgsA1 TYR 322 HA -0.06 0.12 0.56 -0.75 4.56 4.43 3hgsA1 TYR 322 HB2 -0.52 0.00 -0.02 -0.04 3.06 2.48 3hgsA1 TYR 322 HB3 -0.31 0.08 -0.11 -0.04 2.98 2.60 3hgsA1 TYR 322 HD2 -0.12 -0.18 -0.36 -0.04 7.15 6.45 3hgsA1 TYR 322 HE2 -0.04 0.06 -0.24 -0.04 6.85 6.59 3hgsA1 THR 323 H 0.13 0.04 0.15 -0.55 8.28 8.05 3hgsA1 THR 323 HA 0.23 0.25 0.76 -0.75 4.39 4.88 3hgsA1 THR 323 HB 0.07 -0.02 0.17 -0.04 4.32 4.50 3hgsA1 THR 323 HG23 0.03 0.07 -0.13 -0.04 1.22 1.15 3hgsA1 ARG 324 H 0.07 0.22 0.12 -0.55 8.46 8.32 3hgsA1 ARG 324 HA 0.08 0.15 0.41 -0.75 4.34 4.22 3hgsA1 ARG 324 HB2 -0.02 0.08 0.12 -0.04 1.90 2.04 3hgsA1 ARG 324 HB3 0.02 -0.07 0.15 -0.04 1.80 1.86 3hgsA1 ARG 324 HG2 0.04 -0.04 -0.22 -0.04 1.67 1.41 3hgsA1 ARG 324 HG3 0.03 0.03 0.04 -0.04 1.67 1.73 3hgsA1 ARG 324 HD2 -0.02 0.01 0.09 -0.04 3.22 3.25 3hgsA1 ARG 324 HD3 0.00 -0.04 0.02 -0.04 3.22 3.15 3hgsA1 GLU 325 H 0.06 0.07 -0.06 -0.55 8.60 8.12 3hgsA1 GLU 325 HA 0.05 0.16 0.37 -0.75 4.29 4.11 3hgsA1 GLU 325 HB2 0.03 -0.10 0.10 -0.04 2.09 2.08 3hgsA1 GLU 325 HB3 0.03 0.08 -0.01 -0.04 1.99 2.05 3hgsA1 GLU 325 HG2 0.02 0.05 0.03 -0.04 2.34 2.40 3hgsA1 GLU 325 HG3 0.02 0.09 0.03 -0.04 2.34 2.44 3hgsA1 LEU 326 H 0.07 0.01 -0.15 -0.55 8.37 7.75 3hgsA1 LEU 326 HA 0.06 0.10 0.36 -0.75 4.35 4.11 3hgsA1 LEU 326 HB2 0.03 -0.31 0.14 -0.04 1.64 1.46 3hgsA1 LEU 326 HB3 -0.11 0.10 0.02 -0.04 1.64 1.60 3hgsA1 LEU 326 HG -0.02 -0.09 0.07 -0.04 1.64 1.55 3hgsA1 LEU 326 HD13 -0.20 0.04 0.05 -0.04 0.93 0.77 3hgsA1 LEU 326 HD23 -0.05 0.02 -0.01 -0.04 0.89 0.81 3hgsA1 GLY 327 H 0.22 0.48 -0.38 -0.55 8.43 8.20 3hgsA1 GLY 327 HA2 0.13 0.02 0.32 -0.51 4.01 3.97 3hgsA1 GLY 327 HA3 0.20 0.12 0.24 -0.51 4.01 4.06 3hgsA1 ILE 328 H 0.10 0.56 -0.04 -0.55 8.25 8.33 3hgsA1 ILE 328 HA 0.06 -0.02 0.38 -0.75 4.18 3.84 3hgsA1 ILE 328 HB 0.06 0.08 0.17 -0.04 1.89 2.17 3hgsA1 ILE 328 HG12 0.09 -0.13 0.04 -0.04 1.49 1.45 3hgsA1 ILE 328 HG13 0.09 0.20 0.14 -0.04 1.21 1.59 3hgsA1 ILE 328 HG23 0.05 -0.01 -0.07 -0.04 0.93 0.86 3hgsA1 ILE 328 HD13 0.06 -0.00 -0.02 -0.04 0.88 0.87 3hgsA1 GLU 329 H 0.07 0.48 -0.21 -0.55 8.60 8.40 3hgsA1 GLU 329 HA 0.04 0.02 0.38 -0.75 4.29 3.98 3hgsA1 GLU 329 HB2 0.05 0.03 0.08 -0.04 2.09 2.21 3hgsA1 GLU 329 HB3 0.07 0.10 0.12 -0.04 1.99 2.24 3hgsA1 GLU 329 HG2 0.04 -0.00 -0.14 -0.04 2.34 2.20 3hgsA1 GLU 329 HG3 0.04 -0.01 0.02 -0.04 2.34 2.35 3hgsA1 ALA 330 H 0.10 0.57 -0.15 -0.55 8.40 8.38 3hgsA1 ALA 330 HA 0.07 -0.05 0.36 -0.75 4.34 3.97 3hgsA1 ALA 330 HB3 0.09 0.02 0.00 -0.04 1.41 1.49 3hgsA1 VAL 331 H 0.02 0.50 -0.15 -0.55 8.24 8.06 3hgsA1 VAL 331 HA -0.02 0.25 0.47 -0.75 4.13 4.08 3hgsA1 VAL 331 HB 0.01 -0.05 0.02 -0.04 2.12 2.05 3hgsA1 VAL 331 HG13 -0.01 0.05 -0.13 -0.04 0.97 0.84 3hgsA1 VAL 331 HG23 -0.06 0.03 -0.17 -0.04 0.95 0.70 3hgsA1 ALA 332 H 0.03 0.59 -0.09 -0.55 8.40 8.38 3hgsA1 ALA 332 HA 0.02 0.05 0.44 -0.75 4.34 4.11 3hgsA1 ALA 332 HB3 0.03 -0.03 0.11 -0.04 1.41 1.48 3hgsA1 GLN 333 H 0.03 0.51 -0.14 -0.55 8.47 8.32 3hgsA1 GLN 333 HA 0.02 0.11 0.69 -0.75 4.36 4.42 3hgsA1 GLN 333 HB2 0.02 -0.03 0.06 -0.04 2.15 2.17 3hgsA1 GLN 333 HB3 0.02 -0.06 0.12 -0.04 2.02 2.05 3hgsA1 GLN 333 HG2 0.02 -0.04 -0.02 -0.04 2.40 2.33 3hgsA1 GLN 333 HG3 0.03 0.24 0.10 -0.04 2.39 2.72 3hgsA1 GLN 333 HE21 0.02 -0.05 -0.01 -0.04 6.97 6.89 3hgsA1 GLN 333 HE22 0.02 0.00 -0.01 -0.04 7.69 7.67 3hgsA1 GLY 334 H 0.01 0.32 -0.41 -0.55 8.43 7.81 3hgsA1 GLY 334 HA2 0.00 0.13 0.31 -0.51 4.01 3.94 3hgsA1 GLY 334 HA3 0.00 0.07 0.57 -0.51 4.01 4.14 3hgsA1 ASP 335 H 0.01 0.28 -0.04 -0.55 8.40 8.10 3hgsA1 ASP 335 HA -0.04 0.07 0.44 -0.75 4.63 4.34 3hgsA1 ASP 335 HB2 0.05 -0.00 0.05 -0.04 2.71 2.77 3hgsA1 ASP 335 HB3 0.04 -0.10 0.05 -0.04 2.70 2.65 3hgsA1 ALA 336 H 0.01 0.35 -0.25 -0.55 8.40 7.96 3hgsA1 ALA 336 HA 0.18 0.09 0.46 -0.75 4.34 4.31 3hgsA1 ALA 336 HB3 0.05 0.01 -0.15 -0.04 1.41 1.27 3hgsA1 ASP 337 H -0.02 0.53 0.36 -0.55 8.40 8.73 3hgsA1 ASP 337 HA -0.26 0.19 0.81 -0.75 4.63 4.61 3hgsA1 ASP 337 HB2 -0.32 -0.02 0.19 -0.04 2.71 2.53 3hgsA1 ASP 337 HB3 -1.32 0.03 0.04 -0.04 2.70 1.41 3hgsA1 LEU 338 H -0.23 0.34 0.35 -0.55 8.37 8.29 3hgsA1 LEU 338 HA -0.21 0.27 0.87 -0.75 4.35 4.53 3hgsA1 LEU 338 HB2 -0.30 -0.12 -0.06 -0.04 1.64 1.12 3hgsA1 LEU 338 HB3 -0.20 0.03 -0.07 -0.04 1.64 1.36 3hgsA1 LEU 338 HG -0.46 -0.07 -0.49 -0.04 1.64 0.58 3hgsA1 LEU 338 HD13 -0.13 -0.02 -0.19 -0.04 0.93 0.55 3hgsA1 LEU 338 HD23 -0.10 0.04 -0.03 -0.04 0.89 0.76 3hgsA1 VAL 339 H -0.14 0.85 0.30 -0.55 8.24 8.70 3hgsA1 VAL 339 HA -0.40 0.21 1.05 -0.75 4.13 4.23 3hgsA1 VAL 339 HB -0.05 0.02 0.10 -0.04 2.12 2.15 3hgsA1 VAL 339 HG13 -0.74 -0.03 -0.16 -0.04 0.97 -0.00 3hgsA1 VAL 339 HG23 -0.20 0.01 -0.21 -0.04 0.95 0.50 3hgsA1 SER 340 H -0.33 0.52 0.21 -0.55 8.46 8.31 3hgsA1 SER 340 HA -0.05 0.30 0.91 -0.75 4.49 4.89 3hgsA1 SER 340 HB2 -0.08 0.03 -0.25 -0.04 3.95 3.62 3hgsA1 SER 340 HB3 -0.27 0.02 -0.18 -0.04 3.93 3.46 3hgsA1 TYR 341 H 0.26 0.88 0.38 -0.55 8.29 9.27 3hgsA1 TYR 341 HA 0.03 -0.00 0.89 -0.75 4.56 4.73 3hgsA1 TYR 341 HB2 0.11 0.15 0.07 -0.04 3.06 3.35 3hgsA1 TYR 341 HB3 -0.01 -0.16 -0.10 -0.04 2.98 2.67 3hgsA1 TYR 341 HD2 -0.02 0.05 -0.09 -0.04 7.15 7.05 3hgsA1 TYR 341 HE2 -0.02 -0.02 -0.39 -0.04 6.85 6.37 3hgsA1 GLY 342 H 0.04 0.01 0.13 -0.55 8.43 8.06 3hgsA1 GLY 342 HA2 0.00 0.37 0.82 -0.51 4.01 4.69 3hgsA1 GLY 342 HA3 -0.07 0.02 0.32 -0.51 4.01 3.78 3hgsA1 ARG 343 H -0.15 0.08 0.16 -0.55 8.46 8.00 3hgsA1 ARG 343 HA -0.41 0.17 0.34 -0.75 4.34 3.69 3hgsA1 ARG 343 HB2 -0.38 -0.05 0.14 -0.04 1.90 1.57 3hgsA1 ARG 343 HB3 -1.54 0.05 0.01 -0.04 1.80 0.28 3hgsA1 ARG 343 HG2 -0.39 0.08 0.04 -0.04 1.67 1.36 3hgsA1 ARG 343 HG3 -0.25 -0.05 0.10 -0.04 1.67 1.42 3hgsA1 ARG 343 HD2 -0.24 0.02 0.02 -0.04 3.22 2.99 3hgsA1 ARG 343 HD3 0.01 0.04 0.03 -0.04 3.22 3.26 3hgsA1 LEU 344 H -0.02 0.04 -0.20 -0.55 8.37 7.65 3hgsA1 LEU 344 HA 0.08 0.13 0.41 -0.75 4.35 4.22 3hgsA1 LEU 344 HB2 0.00 -0.02 -0.05 -0.04 1.64 1.53 3hgsA1 LEU 344 HB3 -0.08 0.08 -0.02 -0.04 1.64 1.58 3hgsA1 LEU 344 HG 0.13 -0.12 0.01 -0.04 1.64 1.61 3hgsA1 LEU 344 HD13 0.10 0.02 -0.01 -0.04 0.93 1.01 3hgsA1 LEU 344 HD23 0.17 0.02 -0.05 -0.04 0.89 1.00 3hgsA1 PHE 345 H 0.09 0.16 -0.53 -0.55 8.34 7.50 3hgsA1 PHE 345 HA -0.15 0.18 0.42 -0.75 4.62 4.32 3hgsA1 PHE 345 HB2 -0.06 -0.04 -0.06 -0.04 3.15 2.95 3hgsA1 PHE 345 HB3 -0.12 0.07 -0.06 -0.04 3.06 2.91 3hgsA1 PHE 345 HD2 -0.09 0.10 0.10 -0.04 7.28 7.34 3hgsA1 PHE 345 HE2 -0.07 0.10 -0.20 -0.04 7.38 7.17 3hgsA1 PHE 345 HZ -0.05 0.08 -0.06 -0.04 7.32 7.25 3hgsA1 ILE 346 H -0.08 0.16 -0.46 -0.55 8.25 7.31 3hgsA1 ILE 346 HA -0.03 0.14 0.43 -0.75 4.18 3.97 3hgsA1 ILE 346 HB -0.20 0.11 0.15 -0.04 1.89 1.91 3hgsA1 ILE 346 HG12 -0.14 0.09 -0.04 -0.04 1.49 1.35 3hgsA1 ILE 346 HG13 -0.22 0.05 -0.11 -0.04 1.21 0.88 3hgsA1 ILE 346 HG23 -0.00 -0.00 -0.22 -0.04 0.93 0.67 3hgsA1 ILE 346 HD13 -0.88 -0.04 -0.06 -0.04 0.88 -0.14 3hgsA1 SER 347 H -0.22 0.20 -0.16 -0.55 8.46 7.73 3hgsA1 SER 347 HA -2.25 0.12 0.53 -0.75 4.49 2.14 3hgsA1 SER 347 HB2 -0.27 -0.00 -0.32 -0.04 3.95 3.32 3hgsA1 SER 347 HB3 -0.40 -0.18 -0.18 -0.04 3.93 3.12 3hgsA1 ASN 348 H -0.19 0.23 -0.54 -0.55 8.53 7.48 3hgsA1 ASN 348 HA -0.18 0.27 0.87 -0.75 4.76 4.97 3hgsA1 ASN 348 HB2 -0.22 0.11 0.11 -0.04 2.88 2.85 3hgsA1 ASN 348 HB3 -0.19 -0.12 -0.11 -0.04 2.79 2.33 3hgsA1 ASN 348 HD21 -0.05 0.12 -0.07 -0.04 7.03 6.98 3hgsA1 ASN 348 HD22 -0.09 0.27 0.01 -0.04 7.74 7.89 3hgsA1 PRO 349 HA -0.14 0.15 0.36 -0.51 4.44 4.31 3hgsA1 PRO 349 HB2 -0.75 0.10 -0.11 -0.04 2.28 1.47 3hgsA1 PRO 349 HB3 -0.34 0.07 0.01 -0.04 2.02 1.71 3hgsA1 PRO 349 HG2 -1.28 -0.17 -0.08 -0.04 2.03 0.45 3hgsA1 PRO 349 HG3 -0.83 0.23 -0.12 -0.04 2.03 1.27 3hgsA1 PRO 349 HD2 -0.25 0.19 -0.07 -0.04 3.68 3.51 3hgsA1 PRO 349 HD3 -0.16 0.15 -0.24 -0.04 3.65 3.36 3hgsA1 ASP 350 H -0.35 0.12 -0.31 -0.55 8.40 7.31 3hgsA1 ASP 350 HA -0.01 0.31 0.78 -0.75 4.63 4.95 3hgsA1 ASP 350 HB2 0.05 -0.11 0.21 -0.04 2.71 2.82 3hgsA1 ASP 350 HB3 0.20 0.15 0.07 -0.04 2.70 3.09 3hgsA1 LEU 351 H -0.26 0.58 -0.52 -0.55 8.37 7.63 3hgsA1 LEU 351 HA -0.30 0.00 0.27 -0.75 4.35 3.57 3hgsA1 LEU 351 HB2 -0.66 0.26 0.00 -0.04 1.64 1.20 3hgsA1 LEU 351 HB3 -1.43 0.06 -0.01 -0.04 1.64 0.21 3hgsA1 LEU 351 HG -0.72 -0.03 -0.32 -0.04 1.64 0.54 3hgsA1 LEU 351 HD13 -0.37 -0.01 -0.10 -0.04 0.93 0.41 3hgsA1 LEU 351 HD23 -1.06 -0.02 -0.25 -0.04 0.89 -0.47 3hgsA1 VAL 352 H -0.22 0.26 -0.24 -0.55 8.24 7.48 3hgsA1 VAL 352 HA -0.21 0.04 0.35 -0.75 4.13 3.55 3hgsA1 VAL 352 HB -0.06 0.02 0.03 -0.04 2.12 2.07 3hgsA1 VAL 352 HG13 -0.44 0.01 -0.13 -0.04 0.97 0.37 3hgsA1 VAL 352 HG23 -0.03 0.02 -0.01 -0.04 0.95 0.88 3hgsA1 MET 353 H -0.05 0.14 -0.21 -0.55 8.47 7.81 3hgsA1 MET 353 HA -0.06 0.07 0.38 -0.75 4.52 4.15 3hgsA1 MET 353 HB2 0.00 0.02 0.15 -0.04 2.15 2.27 3hgsA1 MET 353 HB3 -0.02 0.01 -0.03 -0.04 2.03 1.95 3hgsA1 MET 353 HG2 0.01 0.02 0.03 -0.04 2.63 2.65 3hgsA1 MET 353 HG3 0.03 0.02 0.03 -0.04 2.56 2.60 3hgsA1 MET 353 HE3 -0.07 0.01 -0.00 -0.04 2.10 1.99 3hgsA1 ARG 354 H -0.10 0.66 -0.11 -0.55 8.46 8.37 3hgsA1 ARG 354 HA -0.07 -0.01 0.34 -0.75 4.34 3.85 3hgsA1 ARG 354 HB2 -0.14 0.02 0.04 -0.04 1.90 1.78 3hgsA1 ARG 354 HB3 -0.09 0.10 -0.09 -0.04 1.80 1.68 3hgsA1 ARG 354 HG2 -0.05 -0.07 -0.01 -0.04 1.67 1.49 3hgsA1 ARG 354 HG3 -0.09 0.30 0.01 -0.04 1.67 1.85 3hgsA1 ARG 354 HD2 -0.14 -0.07 -0.17 -0.04 3.22 2.80 3hgsA1 ARG 354 HD3 -0.08 0.20 0.01 -0.04 3.22 3.31 3hgsA1 ILE 355 H -0.12 0.67 -0.20 -0.55 8.25 8.05 3hgsA1 ILE 355 HA -0.07 -0.03 0.47 -0.75 4.18 3.80 3hgsA1 ILE 355 HB -0.03 0.16 0.14 -0.04 1.89 2.12 3hgsA1 ILE 355 HG12 -0.20 -0.15 -0.00 -0.04 1.49 1.10 3hgsA1 ILE 355 HG13 -0.29 0.21 0.04 -0.04 1.21 1.13 3hgsA1 ILE 355 HG23 0.08 -0.03 -0.14 -0.04 0.93 0.80 3hgsA1 ILE 355 HD13 -0.63 -0.04 -0.13 -0.04 0.88 0.05 3hgsA1 LYS 356 H -0.05 0.56 -0.13 -0.55 8.42 8.24 3hgsA1 LYS 356 HA -0.48 0.00 0.38 -0.75 4.32 3.47 3hgsA1 LYS 356 HB2 -1.23 0.02 0.10 -0.04 1.87 0.71 3hgsA1 LYS 356 HB3 -0.35 0.09 0.16 -0.04 1.79 1.65 3hgsA1 LYS 356 HG2 -0.40 -0.01 -0.23 -0.04 1.46 0.78 3hgsA1 LYS 356 HG3 -0.96 -0.01 0.05 -0.04 1.46 0.49 3hgsA1 LYS 356 HD2 -0.73 0.02 -0.02 -0.04 1.69 0.92 3hgsA1 LYS 356 HD3 -0.29 -0.04 -0.03 -0.04 1.68 1.28 3hgsA1 LYS 356 HE2 -0.21 -0.04 -0.03 -0.04 2.99 2.67 3hgsA1 LYS 356 HE3 -0.35 0.03 0.00 -0.04 2.99 2.64 3hgsA1 LEU 357 H -0.13 0.49 -0.18 -0.55 8.37 8.01 3hgsA1 LEU 357 HA -0.11 0.10 0.63 -0.75 4.35 4.22 3hgsA1 LEU 357 HB2 -0.07 -0.01 -0.01 -0.04 1.64 1.51 3hgsA1 LEU 357 HB3 -0.06 -0.06 0.07 -0.04 1.64 1.55 3hgsA1 LEU 357 HG -0.11 0.12 0.01 -0.04 1.64 1.62 3hgsA1 LEU 357 HD13 -0.04 -0.03 -0.06 -0.04 0.93 0.75 3hgsA1 LEU 357 HD23 -0.09 -0.00 -0.06 -0.04 0.89 0.70 3hgsA1 ASN 358 H -0.08 0.24 -0.62 -0.55 8.53 7.53 3hgsA1 ASN 358 HA -0.04 -0.02 0.36 -0.75 4.76 4.30 3hgsA1 ASN 358 HB2 -0.03 0.04 -0.11 -0.04 2.88 2.73 3hgsA1 ASN 358 HB3 -0.03 0.11 0.07 -0.04 2.79 2.90 3hgsA1 ASN 358 HD21 -0.01 -0.10 0.02 -0.04 7.03 6.90 3hgsA1 ASN 358 HD22 -0.01 0.02 0.03 -0.04 7.74 7.74 3hgsA1 ALA 359 H -0.05 0.53 0.00 -0.55 8.40 8.33 3hgsA1 ALA 359 HA -0.03 0.13 0.64 -0.75 4.34 4.32 3hgsA1 ALA 359 HB3 -0.04 -0.03 0.03 -0.04 1.41 1.34 3hgsA1 PRO 360 HA -0.02 0.03 0.38 -0.51 4.44 4.31 3hgsA1 PRO 360 HB2 -0.02 0.01 -0.10 -0.04 2.28 2.14 3hgsA1 PRO 360 HB3 -0.02 -0.01 0.06 -0.04 2.02 2.02 3hgsA1 PRO 360 HG2 -0.01 0.01 0.05 -0.04 2.03 2.04 3hgsA1 PRO 360 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 3hgsA1 PRO 360 HD2 -0.02 0.08 0.13 -0.04 3.68 3.83 3hgsA1 PRO 360 HD3 -0.02 0.15 0.21 -0.04 3.65 3.95 3hgsA1 LEU 361 H -0.03 0.13 0.12 -0.55 8.37 8.05 3hgsA1 LEU 361 HA -0.06 0.19 0.84 -0.75 4.35 4.57 3hgsA1 LEU 361 HB2 -0.03 -0.08 0.03 -0.04 1.64 1.51 3hgsA1 LEU 361 HB3 -0.04 0.07 -0.04 -0.04 1.64 1.58 3hgsA1 LEU 361 HG -0.05 0.03 -0.18 -0.04 1.64 1.41 3hgsA1 LEU 361 HD13 -0.05 -0.04 -0.05 -0.04 0.93 0.75 3hgsA1 LEU 361 HD23 -0.10 0.08 -0.22 -0.04 0.89 0.61 3hgsA1 ASN 362 H -0.05 0.19 0.01 -0.55 8.53 8.14 3hgsA1 ASN 362 HA 0.00 -0.01 0.43 -0.75 4.76 4.42 3hgsA1 ASN 362 HB2 -0.04 0.15 -0.07 -0.04 2.88 2.88 3hgsA1 ASN 362 HB3 0.09 0.01 0.06 -0.04 2.79 2.90 3hgsA1 ASN 362 HD21 -0.00 0.25 0.05 -0.04 7.03 7.28 3hgsA1 ASN 362 HD22 -0.03 0.51 0.23 -0.04 7.74 8.41 3hgsA1 LYS 363 H -0.01 0.07 0.17 -0.55 8.42 8.10 3hgsA1 LYS 363 HA -0.21 0.06 0.55 -0.75 4.32 3.96 3hgsA1 LYS 363 HB2 -0.05 -0.02 0.08 -0.04 1.87 1.83 3hgsA1 LYS 363 HB3 -0.20 0.02 0.03 -0.04 1.79 1.60 3hgsA1 LYS 363 HG2 -0.15 0.00 0.02 -0.04 1.46 1.30 3hgsA1 LYS 363 HG3 -0.07 0.05 0.05 -0.04 1.46 1.45 3hgsA1 LYS 363 HD2 -0.05 -0.01 0.02 -0.04 1.69 1.61 3hgsA1 LYS 363 HD3 -0.10 -0.01 0.01 -0.04 1.68 1.54 3hgsA1 LYS 363 HE2 -0.07 -0.01 0.01 -0.04 2.99 2.88 3hgsA1 LYS 363 HE3 -0.04 0.03 0.01 -0.04 2.99 2.94 3hgsA1 TYR 364 H -0.87 0.09 0.12 -0.55 8.29 7.08 3hgsA1 TYR 364 HA 0.13 0.22 0.79 -0.75 4.56 4.94 3hgsA1 TYR 364 HB2 0.39 0.02 -0.12 -0.04 3.06 3.31 3hgsA1 TYR 364 HB3 -0.01 0.09 0.00 -0.04 2.98 3.02 3hgsA1 TYR 364 HD2 0.11 0.06 -0.12 -0.04 7.15 7.15 3hgsA1 TYR 364 HE2 0.07 -0.00 -0.04 -0.04 6.85 6.83 3hgsA1 ASN 365 H 0.48 0.27 0.06 -0.55 8.53 8.80 3hgsA1 ASN 365 HA 0.04 0.12 0.83 -0.75 4.76 4.99 3hgsA1 ASN 365 HB2 0.09 0.08 0.02 -0.04 2.88 3.03 3hgsA1 ASN 365 HB3 0.16 0.07 0.16 -0.04 2.79 3.14 3hgsA1 ASN 365 HD21 0.01 0.02 -0.06 -0.04 7.03 6.96 3hgsA1 ASN 365 HD22 0.02 0.07 -0.02 -0.04 7.74 7.77 3hgsA1 ARG 366 H -0.19 0.23 0.11 -0.55 8.46 8.06 3hgsA1 ARG 366 HA -2.26 0.13 0.34 -0.75 4.34 1.79 3hgsA1 ARG 366 HB2 -0.45 0.03 0.09 -0.04 1.90 1.53 3hgsA1 ARG 366 HB3 -0.24 -0.00 0.08 -0.04 1.80 1.59 3hgsA1 ARG 366 HG2 -0.20 0.02 -0.09 -0.04 1.67 1.35 3hgsA1 ARG 366 HG3 -0.65 0.01 0.08 -0.04 1.67 1.07 3hgsA1 ARG 366 HD2 -0.03 -0.01 -0.00 -0.04 3.22 3.14 3hgsA1 ARG 366 HD3 0.07 0.03 -0.02 -0.04 3.22 3.26 3hgsA1 LYS 367 H -0.11 0.04 -0.29 -0.55 8.42 7.50 3hgsA1 LYS 367 HA -0.01 0.10 0.37 -0.75 4.32 4.02 3hgsA1 LYS 367 HB2 -0.01 -0.02 0.01 -0.04 1.87 1.81 3hgsA1 LYS 367 HB3 0.01 0.05 0.01 -0.04 1.79 1.82 3hgsA1 LYS 367 HG2 0.00 0.04 0.02 -0.04 1.46 1.49 3hgsA1 LYS 367 HG3 -0.03 -0.08 0.03 -0.04 1.46 1.35 3hgsA1 LYS 367 HD2 -0.00 -0.00 -0.00 -0.04 1.69 1.64 3hgsA1 LYS 367 HD3 0.01 0.03 -0.00 -0.04 1.68 1.68 3hgsA1 LYS 367 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 3hgsA1 LYS 367 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 3hgsA1 THR 368 H 0.02 0.28 -0.36 -0.55 8.28 7.68 3hgsA1 THR 368 HA 0.08 0.14 0.89 -0.75 4.39 4.74 3hgsA1 THR 368 HB 0.10 0.18 0.17 -0.04 4.32 4.73 3hgsA1 THR 368 HG23 0.03 -0.05 -0.16 -0.04 1.22 0.99 3hgsA1 PHE 369 H 0.06 0.39 -0.30 -0.55 8.34 7.94 3hgsA1 PHE 369 HA -0.14 0.12 0.51 -0.75 4.62 4.35 3hgsA1 PHE 369 HB2 -0.48 0.08 0.17 -0.04 3.15 2.88 3hgsA1 PHE 369 HB3 -1.21 0.02 -0.01 -0.04 3.06 1.82 3hgsA1 PHE 369 HD2 -0.06 0.06 -0.07 -0.04 7.28 7.16 3hgsA1 PHE 369 HE2 0.05 -0.06 -0.15 -0.04 7.38 7.17 3hgsA1 PHE 369 HZ -0.10 -0.07 -0.11 -0.04 7.32 7.01 3hgsA1 TYR 370 H 0.13 0.03 -0.15 -0.55 8.29 7.76 3hgsA1 TYR 370 HA 0.13 0.46 0.82 -0.75 4.56 5.21 3hgsA1 TYR 370 HB2 0.21 -0.03 -0.02 -0.04 3.06 3.18 3hgsA1 TYR 370 HB3 0.25 -0.01 0.01 -0.04 2.98 3.20 3hgsA1 TYR 370 HD2 0.21 0.03 -0.17 -0.04 7.15 7.18 3hgsA1 TYR 370 HE2 0.18 -0.01 -0.04 -0.04 6.85 6.94 3hgsA1 THR 371 H 0.11 0.09 -0.28 -0.55 8.28 7.65 3hgsA1 THR 371 HA 0.10 0.06 0.57 -0.75 4.39 4.37 3hgsA1 THR 371 HB 0.03 -0.18 0.06 -0.04 4.32 4.20 3hgsA1 THR 371 HG23 0.07 0.01 0.06 -0.04 1.22 1.31 3hgsA1 GLN 372 H 0.02 0.01 0.14 -0.55 8.47 8.09 3hgsA1 GLN 372 HA -0.08 0.46 0.70 -0.75 4.36 4.69 3hgsA1 GLN 372 HB2 -0.05 -0.09 0.10 -0.04 2.15 2.07 3hgsA1 GLN 372 HB3 -0.15 -0.08 0.13 -0.04 2.02 1.88 3hgsA1 GLN 372 HG2 -0.14 -0.12 0.01 -0.04 2.40 2.11 3hgsA1 GLN 372 HG3 -0.07 0.17 -0.00 -0.04 2.39 2.44 3hgsA1 GLN 372 HE21 0.19 0.47 0.05 -0.04 6.97 7.64 3hgsA1 GLN 372 HE22 0.15 0.50 -0.19 -0.04 7.69 8.11 3hgsA1 ASP 373 H -0.03 0.04 -0.19 -0.55 8.40 7.67 3hgsA1 ASP 373 HA -0.05 0.07 0.44 -0.75 4.63 4.34 3hgsA1 ASP 373 HB2 -0.01 0.00 0.11 -0.04 2.71 2.77 3hgsA1 ASP 373 HB3 -0.01 0.15 0.06 -0.04 2.70 2.86 3hgsA1 PRO 374 HA -0.07 0.16 0.45 -0.51 4.44 4.47 3hgsA1 PRO 374 HB2 0.03 -0.01 0.07 -0.04 2.28 2.32 3hgsA1 PRO 374 HB3 -0.03 0.03 0.16 -0.04 2.02 2.14 3hgsA1 PRO 374 HG2 0.01 -0.02 0.05 -0.04 2.03 2.03 3hgsA1 PRO 374 HG3 -0.01 0.04 0.10 -0.04 2.03 2.11 3hgsA1 PRO 374 HD2 -0.02 -0.00 0.26 -0.04 3.68 3.87 3hgsA1 PRO 374 HD3 -0.05 0.23 0.26 -0.04 3.65 4.05 3hgsA1 VAL 375 H 0.03 -0.05 -0.30 -0.55 8.24 7.36 3hgsA1 VAL 375 HA 0.14 0.25 1.05 -0.75 4.13 4.82 3hgsA1 VAL 375 HB 0.03 -0.06 0.05 -0.04 2.12 2.10 3hgsA1 VAL 375 HG13 0.04 0.01 -0.21 -0.04 0.97 0.77 3hgsA1 VAL 375 HG23 0.05 0.02 -0.17 -0.04 0.95 0.80 3hgsA1 VAL 376 H 0.02 0.02 0.03 -0.55 8.24 7.77 3hgsA1 VAL 376 HA -0.01 0.01 0.43 -0.75 4.13 3.80 3hgsA1 VAL 376 HB 0.01 -0.01 0.13 -0.04 2.12 2.20 3hgsA1 VAL 376 HG13 -0.01 0.02 -0.13 -0.04 0.97 0.81 3hgsA1 VAL 376 HG23 -0.00 0.00 0.05 -0.04 0.95 0.96 3hgsA1 GLY 377 H -0.11 0.10 0.19 -0.55 8.43 8.06 3hgsA1 GLY 377 HA2 -0.23 -0.02 0.29 -0.51 4.01 3.54 3hgsA1 GLY 377 HA3 0.05 0.07 0.43 -0.51 4.01 4.05 3hgsA1 TYR 378 H 0.14 0.18 -0.34 -0.55 8.29 7.71 3hgsA1 TYR 378 HA 0.13 0.26 0.88 -0.75 4.56 5.08 3hgsA1 TYR 378 HB2 -0.00 0.15 -0.39 -0.04 3.06 2.78 3hgsA1 TYR 378 HB3 0.02 -0.10 -0.23 -0.04 2.98 2.62 3hgsA1 TYR 378 HD2 -0.09 0.17 -0.02 -0.04 7.15 7.16 3hgsA1 TYR 378 HE2 -0.51 -0.10 -0.25 -0.04 6.85 5.95 3hgsA1 THR 379 H 0.16 0.32 0.22 -0.55 8.28 8.44 3hgsA1 THR 379 HA 0.05 0.35 1.01 -0.75 4.39 5.05 3hgsA1 THR 379 HB 0.07 0.02 0.14 -0.04 4.32 4.51 3hgsA1 THR 379 HG23 0.01 0.00 -0.11 -0.04 1.22 1.08 3hgsA1 ASP 380 H 0.02 0.05 0.05 -0.55 8.40 7.96 3hgsA1 ASP 380 HA 0.05 0.27 0.79 -0.75 4.63 4.99 3hgsA1 ASP 380 HB2 -0.02 0.02 0.13 -0.04 2.71 2.79 3hgsA1 ASP 380 HB3 0.01 -0.04 -0.06 -0.04 2.70 2.57 3hgsA1 TYR 381 H 0.13 0.14 -0.43 -0.55 8.29 7.58 3hgsA1 TYR 381 HA 0.02 0.02 0.55 -0.75 4.56 4.39 3hgsA1 TYR 381 HB2 -0.04 0.05 -0.05 -0.04 3.06 2.97 3hgsA1 TYR 381 HB3 -0.04 0.30 -0.07 -0.04 2.98 3.12 3hgsA1 TYR 381 HD2 0.04 0.11 -0.06 -0.04 7.15 7.20 3hgsA1 TYR 381 HE2 0.11 0.15 -0.07 -0.04 6.85 7.00 3hgsA1 PRO 382 HA 0.17 0.03 0.44 -0.51 4.44 4.57 3hgsA1 PRO 382 HB2 0.09 0.13 -0.01 -0.04 2.28 2.45 3hgsA1 PRO 382 HB3 0.08 -0.02 0.09 -0.04 2.02 2.12 3hgsA1 PRO 382 HG2 0.07 0.02 0.04 -0.04 2.03 2.12 3hgsA1 PRO 382 HG3 0.06 -0.04 0.07 -0.04 2.03 2.08 3hgsA1 PRO 382 HD2 0.18 0.08 0.23 -0.04 3.68 4.13 3hgsA1 PRO 382 HD3 0.07 0.16 0.28 -0.04 3.65 4.12 3hgsA1 PHE 383 H 0.40 0.06 0.13 -0.55 8.34 8.38 3hgsA1 PHE 383 HA 0.01 0.05 0.56 -0.75 4.62 4.49 3hgsA1 PHE 383 HB2 0.01 -0.03 0.05 -0.04 3.15 3.14 3hgsA1 PHE 383 HB3 0.00 0.02 0.11 -0.04 3.06 3.15 3hgsA1 PHE 383 HD2 0.01 -0.07 0.05 -0.04 7.28 7.23 3hgsA1 PHE 383 HE2 0.01 0.11 0.01 -0.04 7.38 7.47 3hgsA1 PHE 383 HZ 0.00 0.03 0.05 -0.04 7.32 7.37 3hgsA1 LEU 384 H 0.13 0.07 0.12 -0.55 8.37 8.15 3hgsA1 LEU 384 HA 0.04 0.04 0.39 -0.75 4.35 4.06 3hgsA1 LEU 384 HB2 0.05 -0.06 0.13 -0.04 1.64 1.72 3hgsA1 LEU 384 HB3 0.03 0.10 -0.12 -0.04 1.64 1.61 3hgsA1 LEU 384 HG -0.01 0.00 -0.00 -0.04 1.64 1.59 3hgsA1 LEU 384 HD13 -0.02 -0.00 -0.07 -0.04 0.93 0.80 3hgsA1 LEU 384 HD23 -0.00 0.02 0.01 -0.04 0.89 0.87 3hgsA1 GLN 385 H 0.03 0.09 0.06 -0.55 8.47 8.10 3hgsA1 GLN 385 HA 0.03 0.23 0.58 -0.75 4.36 4.45