============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 66 rings ring int. center anis. iso. TYR 7 0.840 24.279 2.150 -16.972 -99.200 -91.000 HIS 18 0.900 33.883 -2.173 -9.169 -99.200 -91.000 TYR 25 0.840 28.457 -7.027 -17.566 -99.200 -91.000 PHE 28 1.000 30.670 -12.009 -13.135 -99.200 -91.000 TYR 33 0.840 31.398 -11.603 -1.778 -99.200 -91.000 PHE 63 1.000 36.830 -18.995 3.720 -99.200 -91.000 TYR 75 0.840 37.528 -11.256 -7.507 -99.200 -91.000 HIS 83 0.900 39.269 -7.950 -10.849 -99.200 -91.000 PHE 92 1.000 43.654 13.960 4.721 -99.200 -91.000 TYR 100 0.840 48.065 -0.922 1.812 -99.200 -91.000 TYR 119 0.840 26.132 -12.354 4.278 -99.200 -91.000 PHE 122 1.000 27.559 -1.118 8.553 -99.200 -91.000 TYR 129 0.840 36.950 -2.872 0.005 -99.200 -91.000 TYR 147 0.840 23.870 1.077 -10.913 -99.200 -91.000 HIS 154 0.900 26.798 2.465 7.309 -99.200 -91.000 TYR 155 0.840 23.274 10.043 6.949 -99.200 -91.000 PHE 161 1.000 29.893 5.078 1.254 -99.200 -91.000 TYR 163 0.840 31.191 2.759 -7.535 -99.200 -91.000 HIS 177 0.900 43.585 16.982 -11.791 -99.200 -91.000 TYR 182 0.840 29.424 13.030 0.484 -99.200 -91.000 TRP 189 1.040 34.632 20.851 0.281 -99.200 -91.000 TRP6 189 1.020 34.998 18.904 1.570 -99.200 -91.000 TYR 191 0.840 24.714 23.516 3.032 -99.200 -91.000 TRP 198 1.040 21.575 17.082 1.500 -99.200 -91.000 TRP6 198 1.020 22.975 17.775 3.279 -99.200 -91.000 PHE 208 1.000 30.990 21.893 -7.323 -99.200 -91.000 TYR 215 0.840 20.662 25.598 0.582 -99.200 -91.000 TYR 224 0.840 13.365 7.266 -0.645 -99.200 -91.000 PHE 226 1.000 17.893 -2.072 0.914 -99.200 -91.000 TRP 238 1.040 27.484 19.148 -13.104 -99.200 -91.000 TRP6 238 1.020 26.780 18.773 -10.876 -99.200 -91.000 TYR 253 0.840 17.205 14.107 -6.156 -99.200 -91.000 TYR 254 0.840 23.278 20.927 -11.883 -99.200 -91.000 TYR 261 0.840 32.249 28.177 -8.176 -99.200 -91.000 TYR 264 0.840 35.457 22.290 -9.768 -99.200 -91.000 PHE 289 1.000 29.388 -0.543 -4.354 -99.200 -91.000 TYR 290 0.840 23.128 -2.815 0.342 -99.200 -91.000 TYR 298 0.840 25.683 13.180 -19.586 -99.200 -91.000 TYR 316 0.840 19.781 -4.538 -3.527 -99.200 -91.000 PHE 327 1.000 21.253 -10.279 24.909 -99.200 -91.000 TYR 342 0.840 41.678 -14.704 32.043 -99.200 -91.000 TYR 346 0.840 29.113 -13.495 36.055 -99.200 -91.000 HIS 349 0.900 29.552 0.594 35.683 -99.200 -91.000 TRP 373 1.040 25.915 -4.983 32.023 -99.200 -91.000 TRP6 373 1.020 26.779 -2.786 31.910 -99.200 -91.000 PHE 385 1.000 18.303 -7.174 21.216 -99.200 -91.000 PHE 387 1.000 23.924 -5.488 25.554 -99.200 -91.000 TYR 396 0.840 21.298 3.288 27.030 -99.200 -91.000 HIS 399 0.900 32.108 1.786 18.760 -99.200 -91.000 TYR 400 0.840 35.670 8.849 22.459 -99.200 -91.000 PHE 402 1.000 38.308 1.341 16.736 -99.200 -91.000 PHE 415 1.000 25.450 7.090 24.128 -99.200 -91.000 HIS 416 0.900 20.353 7.491 19.468 -99.200 -91.000 PHE 421 1.000 28.178 -2.516 21.246 -99.200 -91.000 TRP 437 1.040 24.073 -1.198 12.821 -99.200 -91.000 TRP6 437 1.020 24.458 1.064 12.254 -99.200 -91.000 TYR 439 0.840 34.120 1.905 13.734 -99.200 -91.000 TYR 443 0.840 32.327 -10.036 16.272 -99.200 -91.000 PHE 444 1.000 29.749 -5.599 24.405 -99.200 -91.000 HIS 446 0.900 37.911 -11.798 28.233 -99.200 -91.000 TYR 447 0.840 44.963 -7.477 25.149 -99.200 -91.000 TYR 452 0.840 40.517 -2.722 25.453 -99.200 -91.000 PHE 462 1.000 41.965 -2.258 21.666 -99.200 -91.000 PHE 468 1.000 38.184 -11.767 17.774 -99.200 -91.000 PHE 474 1.000 32.018 -11.472 26.519 -99.200 -91.000 PHE 480 1.000 26.247 -12.136 39.589 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wd3A1 MET 18 HA 0.03 -0.19 0.20 -0.75 4.52 3.80 1wd3A1 MET 18 HB2 -0.02 0.04 -0.07 -0.04 2.15 2.06 1wd3A1 MET 18 HB3 -0.01 -0.07 -0.09 -0.04 2.03 1.82 1wd3A1 MET 18 HG2 0.02 -0.05 0.00 -0.04 2.63 2.56 1wd3A1 MET 18 HG3 0.00 0.04 -0.01 -0.04 2.56 2.55 1wd3A1 MET 18 HE3 -0.02 0.01 -0.06 -0.04 2.10 1.99 1wd3A1 GLY 19 H 0.02 -0.16 0.11 -0.55 8.43 7.85 1wd3A1 GLY 19 HA2 -0.01 0.37 0.73 -0.51 4.01 4.59 1wd3A1 GLY 19 HA3 0.00 -0.01 0.05 -0.51 4.01 3.55 1wd3A1 PRO 20 HA -0.11 0.08 0.39 -0.51 4.44 4.29 1wd3A1 PRO 20 HB2 0.14 -0.03 0.10 -0.04 2.28 2.44 1wd3A1 PRO 20 HB3 0.07 0.02 0.03 -0.04 2.02 2.10 1wd3A1 PRO 20 HG2 0.12 0.05 0.02 -0.04 2.03 2.18 1wd3A1 PRO 20 HG3 -0.03 0.10 0.03 -0.04 2.03 2.09 1wd3A1 PRO 20 HD2 0.01 0.07 0.23 -0.04 3.68 3.95 1wd3A1 PRO 20 HD3 -0.00 0.25 0.15 -0.04 3.65 4.01 1wd3A1 CYS 21 H -0.19 0.55 -0.01 -0.55 8.50 8.31 1wd3A1 CYS 21 HA 0.10 0.07 0.51 -0.75 4.58 4.50 1wd3A1 CYS 21 HB2 -1.37 0.10 -0.02 -0.04 2.97 1.64 1wd3A1 CYS 21 HB3 -0.67 -0.01 0.03 -0.04 2.97 2.28 1wd3A1 ASP 22 H -0.09 0.24 -0.24 -0.55 8.40 7.77 1wd3A1 ASP 22 HA 0.08 0.07 0.50 -0.75 4.63 4.53 1wd3A1 ASP 22 HB2 0.01 0.17 0.14 -0.04 2.71 2.98 1wd3A1 ASP 22 HB3 0.05 0.09 0.07 -0.04 2.70 2.86 1wd3A1 ILE 23 H -0.05 0.46 -0.24 -0.55 8.25 7.86 1wd3A1 ILE 23 HA -0.05 0.06 0.37 -0.75 4.18 3.81 1wd3A1 ILE 23 HB -0.21 0.15 0.08 -0.04 1.89 1.87 1wd3A1 ILE 23 HG12 -0.07 -0.02 -0.13 -0.04 1.49 1.22 1wd3A1 ILE 23 HG13 -0.07 0.11 -0.19 -0.04 1.21 1.02 1wd3A1 ILE 23 HG23 -0.20 -0.03 -0.20 -0.04 0.93 0.45 1wd3A1 ILE 23 HD13 -0.12 -0.01 -0.31 -0.04 0.88 0.40 1wd3A1 TYR 24 H 0.03 0.47 -0.07 -0.55 8.29 8.17 1wd3A1 TYR 24 HA -0.00 0.02 0.30 -0.75 4.56 4.12 1wd3A1 TYR 24 HB2 -0.01 -0.07 0.11 -0.04 3.06 3.05 1wd3A1 TYR 24 HB3 0.02 0.36 -0.10 -0.04 2.98 3.21 1wd3A1 TYR 24 HD2 0.02 -0.02 -0.15 -0.04 7.15 6.96 1wd3A1 TYR 24 HE2 0.15 -0.04 -0.15 -0.04 6.85 6.76 1wd3A1 GLU 25 H 0.12 0.48 -0.33 -0.55 8.60 8.33 1wd3A1 GLU 25 HA 0.10 -0.00 0.31 -0.75 4.29 3.94 1wd3A1 GLU 25 HB2 0.13 0.02 0.17 -0.04 2.09 2.37 1wd3A1 GLU 25 HB3 0.09 0.12 0.16 -0.04 1.99 2.31 1wd3A1 GLU 25 HG2 0.08 -0.02 0.06 -0.04 2.34 2.42 1wd3A1 GLU 25 HG3 0.10 -0.03 0.02 -0.04 2.34 2.39 1wd3A1 ALA 26 H 0.04 0.48 -0.26 -0.55 8.40 8.11 1wd3A1 ALA 26 HA 0.03 0.03 0.41 -0.75 4.34 4.06 1wd3A1 ALA 26 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 1wd3A1 GLY 27 H 0.05 0.28 -0.66 -0.55 8.43 7.55 1wd3A1 GLY 27 HA2 0.02 0.07 0.59 -0.51 4.01 4.18 1wd3A1 GLY 27 HA3 0.03 -0.09 0.28 -0.51 4.01 3.73 1wd3A1 ASP 28 H 0.06 0.40 -0.55 -0.55 8.40 7.75 1wd3A1 ASP 28 HA 0.05 0.06 0.30 -0.75 4.63 4.29 1wd3A1 ASP 28 HB2 0.05 0.16 0.03 -0.04 2.71 2.91 1wd3A1 ASP 28 HB3 0.04 -0.06 0.19 -0.04 2.70 2.83 1wd3A1 THR 29 H 0.10 0.46 -0.33 -0.55 8.28 7.97 1wd3A1 THR 29 HA 0.05 0.34 0.70 -0.75 4.39 4.73 1wd3A1 THR 29 HB 0.04 0.07 -0.20 -0.04 4.32 4.19 1wd3A1 THR 29 HG23 0.08 -0.01 -0.59 -0.04 1.22 0.66 1wd3A1 PRO 30 HA 0.09 -0.08 0.26 -0.51 4.44 4.20 1wd3A1 PRO 30 HB2 0.05 0.06 -0.04 -0.04 2.28 2.30 1wd3A1 PRO 30 HB3 0.08 -0.00 0.09 -0.04 2.02 2.15 1wd3A1 PRO 30 HG2 0.05 0.04 0.02 -0.04 2.03 2.10 1wd3A1 PRO 30 HG3 0.07 0.03 0.06 -0.04 2.03 2.14 1wd3A1 PRO 30 HD2 0.04 0.15 0.06 -0.04 3.68 3.89 1wd3A1 PRO 30 HD3 0.05 0.14 -0.42 -0.04 3.65 3.38 1wd3A1 CYS 31 H 0.08 0.06 0.17 -0.55 8.50 8.26 1wd3A1 CYS 31 HA -0.08 0.19 0.63 -0.75 4.58 4.57 1wd3A1 CYS 31 HB2 0.11 -0.04 0.11 -0.04 2.97 3.12 1wd3A1 CYS 31 HB3 0.01 -0.05 -0.04 -0.04 2.97 2.86 1wd3A1 VAL 32 H -0.04 0.73 0.46 -0.55 8.24 8.85 1wd3A1 VAL 32 HA 0.01 0.17 0.82 -0.75 4.13 4.38 1wd3A1 VAL 32 HB -0.01 0.01 -0.02 -0.04 2.12 2.06 1wd3A1 VAL 32 HG13 -0.00 0.08 -0.17 -0.04 0.97 0.83 1wd3A1 VAL 32 HG23 -0.03 0.01 -0.35 -0.04 0.95 0.53 1wd3A1 ALA 33 H -0.03 0.28 0.23 -0.55 8.40 8.34 1wd3A1 ALA 33 HA -0.11 -0.05 0.57 -0.75 4.34 4.00 1wd3A1 ALA 33 HB3 -0.02 0.06 -0.00 -0.04 1.41 1.40 1wd3A1 ALA 34 H -0.28 0.08 0.17 -0.55 8.40 7.81 1wd3A1 ALA 34 HA -0.10 0.28 1.06 -0.75 4.34 4.82 1wd3A1 ALA 34 HB3 -0.00 -0.03 0.04 -0.04 1.41 1.37 1wd3A1 HIS 35 H 0.06 0.77 0.38 -0.55 8.41 9.08 1wd3A1 HIS 35 HA 0.10 0.35 1.15 -0.75 4.63 5.47 1wd3A1 HIS 35 HB2 0.17 -0.03 0.03 -0.04 3.26 3.39 1wd3A1 HIS 35 HB3 0.08 0.03 -0.08 -0.04 3.20 3.19 1wd3A1 HIS 35 HD2 0.09 0.16 -0.45 -0.04 6.97 6.73 1wd3A1 HIS 35 HE1 0.06 0.00 -0.13 -0.04 7.75 7.64 1wd3A1 SER 36 H 0.20 0.40 0.21 -0.55 8.46 8.72 1wd3A1 SER 36 HA 0.16 0.11 0.58 -0.75 4.49 4.58 1wd3A1 SER 36 HB2 0.06 -0.01 0.10 -0.04 3.95 4.06 1wd3A1 SER 36 HB3 0.10 0.18 0.08 -0.04 3.93 4.25 1wd3A1 THR 37 H 0.11 0.34 0.24 -0.55 8.28 8.41 1wd3A1 THR 37 HA 0.22 0.13 0.74 -0.75 4.39 4.73 1wd3A1 THR 37 HB -0.59 0.03 0.13 -0.04 4.32 3.84 1wd3A1 THR 37 HG23 -0.26 -0.02 -0.09 -0.04 1.22 0.81 1wd3A1 THR 38 H 0.15 0.06 0.06 -0.55 8.28 8.00 1wd3A1 THR 38 HA 0.15 0.16 0.92 -0.75 4.39 4.85 1wd3A1 THR 38 HB 0.01 0.01 -0.07 -0.04 4.32 4.23 1wd3A1 THR 38 HG23 0.31 -0.01 -0.21 -0.04 1.22 1.27 1wd3A1 ARG 39 H 0.13 0.12 -0.01 -0.55 8.46 8.14 1wd3A1 ARG 39 HA 0.11 0.08 0.61 -0.75 4.34 4.39 1wd3A1 ARG 39 HB2 0.04 0.17 -0.02 -0.04 1.90 2.05 1wd3A1 ARG 39 HB3 -0.01 0.05 -0.27 -0.04 1.80 1.53 1wd3A1 ARG 39 HG2 0.05 -0.13 -0.21 -0.04 1.67 1.35 1wd3A1 ARG 39 HG3 0.08 -0.06 -0.38 -0.04 1.67 1.27 1wd3A1 ARG 39 HD2 0.03 0.19 -0.12 -0.04 3.22 3.28 1wd3A1 ARG 39 HD3 -0.04 0.03 -0.13 -0.04 3.22 3.04 1wd3A1 ALA 40 H 0.13 0.66 0.11 -0.55 8.40 8.76 1wd3A1 ALA 40 HA 0.20 0.00 0.50 -0.75 4.34 4.28 1wd3A1 ALA 40 HB3 0.29 0.01 0.10 -0.04 1.41 1.76 1wd3A1 LEU 41 H 0.05 0.10 0.16 -0.55 8.37 8.14 1wd3A1 LEU 41 HA 0.03 0.29 0.76 -0.75 4.35 4.67 1wd3A1 LEU 41 HB2 -0.09 -0.03 0.03 -0.04 1.64 1.50 1wd3A1 LEU 41 HB3 -0.06 -0.13 0.12 -0.04 1.64 1.53 1wd3A1 LEU 41 HG 0.04 0.16 -0.15 -0.04 1.64 1.64 1wd3A1 LEU 41 HD13 0.01 -0.02 -0.12 -0.04 0.93 0.76 1wd3A1 LEU 41 HD23 0.10 0.03 -0.14 -0.04 0.89 0.85 1wd3A1 TYR 42 H 0.25 0.22 -0.04 -0.55 8.29 8.16 1wd3A1 TYR 42 HA 0.07 0.05 0.79 -0.75 4.56 4.72 1wd3A1 TYR 42 HB2 0.17 -0.01 0.10 -0.04 3.06 3.27 1wd3A1 TYR 42 HB3 0.11 -0.03 0.00 -0.04 2.98 3.02 1wd3A1 TYR 42 HD2 -0.02 -0.04 -0.10 -0.04 7.15 6.95 1wd3A1 TYR 42 HE2 -0.02 -0.03 -0.22 -0.04 6.85 6.55 1wd3A1 SER 43 H 0.15 0.09 0.11 -0.55 8.46 8.26 1wd3A1 SER 43 HA 0.10 0.24 0.33 -0.75 4.49 4.40 1wd3A1 SER 43 HB2 0.06 0.13 0.02 -0.04 3.95 4.12 1wd3A1 SER 43 HB3 0.06 0.02 0.06 -0.04 3.93 4.03 1wd3A1 SER 44 H 0.18 -0.07 -0.37 -0.55 8.46 7.66 1wd3A1 SER 44 HA 0.06 0.28 0.69 -0.75 4.49 4.77 1wd3A1 SER 44 HB2 0.03 0.03 0.08 -0.04 3.95 4.05 1wd3A1 SER 44 HB3 0.06 0.02 -0.04 -0.04 3.93 3.93 1wd3A1 PHE 45 H 0.30 0.27 -0.28 -0.55 8.34 8.08 1wd3A1 PHE 45 HA 0.00 0.08 0.56 -0.75 4.62 4.51 1wd3A1 PHE 45 HB2 0.14 -0.05 0.12 -0.04 3.15 3.31 1wd3A1 PHE 45 HB3 0.14 -0.01 0.20 -0.04 3.06 3.34 1wd3A1 PHE 45 HD2 0.02 0.04 -0.05 -0.04 7.28 7.25 1wd3A1 PHE 45 HE2 0.04 0.10 -0.22 -0.04 7.38 7.27 1wd3A1 PHE 45 HZ 0.03 0.24 -0.31 -0.04 7.32 7.24 1wd3A1 SER 46 H -0.62 0.07 0.25 -0.55 8.46 7.61 1wd3A1 SER 46 HA -0.20 0.21 0.77 -0.75 4.49 4.51 1wd3A1 SER 46 HB2 -0.13 0.04 0.04 -0.04 3.95 3.86 1wd3A1 SER 46 HB3 -0.11 -0.01 -0.16 -0.04 3.93 3.61 1wd3A1 GLY 47 H -1.75 -0.10 0.08 -0.55 8.43 6.12 1wd3A1 GLY 47 HA2 -0.33 0.12 0.44 -0.51 4.01 3.73 1wd3A1 GLY 47 HA3 -0.53 0.02 0.33 -0.51 4.01 3.31 1wd3A1 ALA 48 H -0.15 0.07 0.09 -0.55 8.40 7.86 1wd3A1 ALA 48 HA -0.00 0.10 0.37 -0.75 4.34 4.05 1wd3A1 ALA 48 HB3 -0.21 0.00 0.00 -0.04 1.41 1.16 1wd3A1 LEU 49 H 0.14 0.72 0.48 -0.55 8.37 9.16 1wd3A1 LEU 49 HA 0.37 0.06 0.64 -0.75 4.35 4.67 1wd3A1 LEU 49 HB2 0.28 0.06 0.14 -0.04 1.64 2.08 1wd3A1 LEU 49 HB3 0.40 0.19 0.11 -0.04 1.64 2.30 1wd3A1 LEU 49 HG 0.28 0.03 -0.06 -0.04 1.64 1.85 1wd3A1 LEU 49 HD13 0.22 -0.03 -0.42 -0.04 0.93 0.67 1wd3A1 LEU 49 HD23 0.32 0.01 -0.23 -0.04 0.89 0.94 1wd3A1 TYR 50 H 0.05 0.29 0.32 -0.55 8.29 8.40 1wd3A1 TYR 50 HA -0.07 0.02 0.58 -0.75 4.56 4.34 1wd3A1 TYR 50 HB2 -0.04 0.16 0.28 -0.04 3.06 3.42 1wd3A1 TYR 50 HB3 0.04 0.05 0.01 -0.04 2.98 3.04 1wd3A1 TYR 50 HD2 0.08 0.03 -0.19 -0.04 7.15 7.02 1wd3A1 TYR 50 HE2 0.10 0.08 -0.05 -0.04 6.85 6.94 1wd3A1 GLN 51 H 0.01 0.55 0.40 -0.55 8.47 8.89 1wd3A1 GLN 51 HA 0.01 0.23 1.19 -0.75 4.36 5.03 1wd3A1 GLN 51 HB2 0.08 -0.03 -0.03 -0.04 2.15 2.12 1wd3A1 GLN 51 HB3 -0.04 -0.13 0.12 -0.04 2.02 1.93 1wd3A1 GLN 51 HG2 0.02 0.16 0.00 -0.04 2.40 2.54 1wd3A1 GLN 51 HG3 0.03 -0.01 -0.03 -0.04 2.39 2.34 1wd3A1 GLN 51 HE21 0.06 0.01 -0.07 -0.04 6.97 6.94 1wd3A1 GLN 51 HE22 0.07 -0.03 -0.09 -0.04 7.69 7.60 1wd3A1 LEU 52 H -0.05 0.76 0.47 -0.55 8.37 9.01 1wd3A1 LEU 52 HA 0.14 0.31 1.12 -0.75 4.35 5.16 1wd3A1 LEU 52 HB2 -0.08 -0.01 0.04 -0.04 1.64 1.55 1wd3A1 LEU 52 HB3 0.23 0.01 -0.04 -0.04 1.64 1.80 1wd3A1 LEU 52 HG 0.18 -0.06 -0.26 -0.04 1.64 1.45 1wd3A1 LEU 52 HD13 0.11 0.00 -0.14 -0.04 0.93 0.86 1wd3A1 LEU 52 HD23 0.23 0.02 -0.15 -0.04 0.89 0.95 1wd3A1 GLN 53 H 0.14 0.49 0.33 -0.55 8.47 8.89 1wd3A1 GLN 53 HA 0.20 0.34 0.85 -0.75 4.36 5.00 1wd3A1 GLN 53 HB2 0.06 -0.03 -0.12 -0.04 2.15 2.02 1wd3A1 GLN 53 HB3 0.06 -0.07 0.06 -0.04 2.02 2.03 1wd3A1 GLN 53 HG2 0.03 -0.01 -0.30 -0.04 2.40 2.09 1wd3A1 GLN 53 HG3 0.06 0.16 -0.23 -0.04 2.39 2.34 1wd3A1 GLN 53 HE21 -0.01 -0.07 -0.01 -0.04 6.97 6.84 1wd3A1 GLN 53 HE22 0.01 0.39 0.04 -0.04 7.69 8.09 1wd3A1 ARG 54 H 0.17 0.48 0.20 -0.55 8.46 8.76 1wd3A1 ARG 54 HA -0.01 0.32 1.12 -0.75 4.34 5.02 1wd3A1 ARG 54 HB2 -0.22 -0.01 0.13 -0.04 1.90 1.76 1wd3A1 ARG 54 HB3 -0.35 0.05 -0.03 -0.04 1.80 1.43 1wd3A1 ARG 54 HG2 -0.20 0.13 0.11 -0.04 1.67 1.68 1wd3A1 ARG 54 HG3 -0.20 -0.36 -0.01 -0.04 1.67 1.06 1wd3A1 ARG 54 HD2 -0.55 0.13 0.03 -0.04 3.22 2.78 1wd3A1 ARG 54 HD3 -2.01 0.10 -0.03 -0.04 3.22 1.24 1wd3A1 GLY 55 H -0.08 0.59 0.38 -0.55 8.43 8.78 1wd3A1 GLY 55 HA2 -0.08 0.13 0.48 -0.51 4.01 4.02 1wd3A1 GLY 55 HA3 -0.13 0.08 0.41 -0.51 4.01 3.86 1wd3A1 SER 56 H -0.10 0.09 -0.07 -0.55 8.46 7.83 1wd3A1 SER 56 HA -0.06 0.08 0.47 -0.75 4.49 4.23 1wd3A1 SER 56 HB2 -0.06 0.03 0.05 -0.04 3.95 3.93 1wd3A1 SER 56 HB3 -0.08 0.08 0.14 -0.04 3.93 4.02 1wd3A1 ASP 57 H -0.07 0.01 -0.09 -0.55 8.40 7.70 1wd3A1 ASP 57 HA -0.03 0.26 0.85 -0.75 4.63 4.95 1wd3A1 ASP 57 HB2 -0.01 0.01 0.15 -0.04 2.71 2.81 1wd3A1 ASP 57 HB3 -0.03 0.06 -0.06 -0.04 2.70 2.63 1wd3A1 ASP 58 H -0.04 0.22 -0.01 -0.55 8.40 8.02 1wd3A1 ASP 58 HA -0.00 0.21 0.37 -0.75 4.63 4.45 1wd3A1 ASP 58 HB2 -0.01 0.18 -0.21 -0.04 2.71 2.63 1wd3A1 ASP 58 HB3 -0.01 -0.06 0.21 -0.04 2.70 2.80 1wd3A1 THR 59 H 0.03 -0.10 -0.34 -0.55 8.28 7.33 1wd3A1 THR 59 HA 0.07 0.14 0.64 -0.75 4.39 4.49 1wd3A1 THR 59 HB 0.14 0.03 0.13 -0.04 4.32 4.58 1wd3A1 THR 59 HG23 0.04 0.01 -0.04 -0.04 1.22 1.19 1wd3A1 THR 60 H 0.10 0.13 0.23 -0.55 8.28 8.18 1wd3A1 THR 60 HA 0.16 0.29 1.19 -0.75 4.39 5.28 1wd3A1 THR 60 HB 0.00 0.03 0.24 -0.04 4.32 4.55 1wd3A1 THR 60 HG23 0.05 -0.01 -0.10 -0.04 1.22 1.13 1wd3A1 THR 61 H -0.22 0.51 0.42 -0.55 8.28 8.44 1wd3A1 THR 61 HA -0.21 0.07 0.54 -0.75 4.39 4.03 1wd3A1 THR 61 HB -0.89 0.11 -0.16 -0.04 4.32 3.34 1wd3A1 THR 61 HG23 -1.05 -0.00 -0.23 -0.04 1.22 -0.10 1wd3A1 THR 62 H -0.16 0.18 0.21 -0.55 8.28 7.96 1wd3A1 THR 62 HA -0.11 0.26 1.28 -0.75 4.39 5.06 1wd3A1 THR 62 HB -0.03 0.02 0.07 -0.04 4.32 4.34 1wd3A1 THR 62 HG23 0.03 -0.01 -0.12 -0.04 1.22 1.08 1wd3A1 ILE 63 H -0.32 0.60 0.36 -0.55 8.25 8.34 1wd3A1 ILE 63 HA -0.17 0.17 0.96 -0.75 4.18 4.38 1wd3A1 ILE 63 HB -1.35 -0.03 0.13 -0.04 1.89 0.60 1wd3A1 ILE 63 HG12 -0.39 -0.05 -0.32 -0.04 1.49 0.69 1wd3A1 ILE 63 HG13 -0.24 0.02 -0.12 -0.04 1.21 0.83 1wd3A1 ILE 63 HG23 -0.02 0.03 -0.14 -0.04 0.93 0.76 1wd3A1 ILE 63 HD13 -0.06 0.07 -0.17 -0.04 0.88 0.68 1wd3A1 SER 64 H -0.06 0.21 0.16 -0.55 8.46 8.21 1wd3A1 SER 64 HA 0.03 0.10 0.93 -0.75 4.49 4.80 1wd3A1 SER 64 HB2 -0.05 0.00 -0.03 -0.04 3.95 3.83 1wd3A1 SER 64 HB3 -0.07 0.32 -0.05 -0.04 3.93 4.09 1wd3A1 PRO 65 HA 0.07 0.10 0.05 -0.51 4.44 4.16 1wd3A1 PRO 65 HB2 0.04 0.13 -0.08 -0.04 2.28 2.32 1wd3A1 PRO 65 HB3 0.09 0.07 -0.16 -0.04 2.02 1.98 1wd3A1 PRO 65 HG2 0.21 0.01 -0.10 -0.04 2.03 2.11 1wd3A1 PRO 65 HG3 0.23 -0.02 -0.16 -0.04 2.03 2.04 1wd3A1 PRO 65 HD2 -0.06 0.18 -0.07 -0.04 3.68 3.70 1wd3A1 PRO 65 HD3 0.12 0.25 0.10 -0.04 3.65 4.07 1wd3A1 LEU 66 H 0.03 0.72 0.19 -0.55 8.37 8.77 1wd3A1 LEU 66 HA 0.01 0.02 0.44 -0.75 4.35 4.07 1wd3A1 LEU 66 HB2 0.01 -0.05 0.15 -0.04 1.64 1.70 1wd3A1 LEU 66 HB3 0.01 -0.04 0.06 -0.04 1.64 1.63 1wd3A1 LEU 66 HG 0.03 0.20 -0.10 -0.04 1.64 1.72 1wd3A1 LEU 66 HD13 0.01 -0.02 0.06 -0.04 0.93 0.93 1wd3A1 LEU 66 HD23 0.02 -0.04 0.07 -0.04 0.89 0.89 1wd3A1 THR 67 H 0.02 0.12 -0.11 -0.55 8.28 7.77 1wd3A1 THR 67 HA -0.01 0.16 0.59 -0.75 4.39 4.38 1wd3A1 THR 67 HB 0.00 0.05 -0.14 -0.04 4.32 4.18 1wd3A1 THR 67 HG23 0.01 0.01 -0.18 -0.04 1.22 1.03 1wd3A1 ALA 68 H -0.01 0.11 0.07 -0.55 8.40 8.02 1wd3A1 ALA 68 HA -0.00 0.12 0.26 -0.75 4.34 3.97 1wd3A1 ALA 68 HB3 0.00 -0.01 0.01 -0.04 1.41 1.38 1wd3A1 GLY 69 H 0.11 0.64 0.26 -0.55 8.43 8.90 1wd3A1 GLY 69 HA2 0.15 -0.03 0.36 -0.51 4.01 3.98 1wd3A1 GLY 69 HA3 0.09 0.07 0.47 -0.51 4.01 4.13 1wd3A1 GLY 70 H 0.07 0.49 -0.24 -0.55 8.43 8.20 1wd3A1 GLY 70 HA2 0.03 0.22 0.66 -0.51 4.01 4.40 1wd3A1 GLY 70 HA3 0.03 -0.09 0.29 -0.51 4.01 3.72 1wd3A1 ILE 71 H 0.01 0.11 0.20 -0.55 8.25 8.03 1wd3A1 ILE 71 HA 0.03 0.16 0.82 -0.75 4.18 4.44 1wd3A1 ILE 71 HB -0.00 -0.07 0.14 -0.04 1.89 1.91 1wd3A1 ILE 71 HG12 -0.02 -0.10 0.10 -0.04 1.49 1.43 1wd3A1 ILE 71 HG13 -0.06 0.13 0.10 -0.04 1.21 1.33 1wd3A1 ILE 71 HG23 -0.02 0.09 0.06 -0.04 0.93 1.02 1wd3A1 ILE 71 HD13 -0.07 0.01 -0.09 -0.04 0.88 0.69 1wd3A1 ALA 72 H 0.09 0.65 0.22 -0.55 8.40 8.80 1wd3A1 ALA 72 HA 0.11 0.03 0.14 -0.75 4.34 3.86 1wd3A1 ALA 72 HB3 0.23 -0.02 -0.05 -0.04 1.41 1.53 1wd3A1 ASP 73 H 0.06 0.44 0.12 -0.55 8.40 8.47 1wd3A1 ASP 73 HA 0.05 0.12 0.69 -0.75 4.63 4.74 1wd3A1 ASP 73 HB2 0.02 0.17 0.08 -0.04 2.71 2.94 1wd3A1 ASP 73 HB3 0.02 -0.04 0.28 -0.04 2.70 2.91 1wd3A1 ALA 74 H 0.08 0.57 0.09 -0.55 8.40 8.60 1wd3A1 ALA 74 HA 0.29 0.05 0.33 -0.75 4.34 4.26 1wd3A1 ALA 74 HB3 0.06 0.05 -0.08 -0.04 1.41 1.40 1wd3A1 SER 75 H 0.08 0.15 -0.16 -0.55 8.46 7.98 1wd3A1 SER 75 HA 0.10 0.08 0.37 -0.75 4.49 4.30 1wd3A1 SER 75 HB2 0.05 0.04 0.04 -0.04 3.95 4.05 1wd3A1 SER 75 HB3 0.05 0.03 0.10 -0.04 3.93 4.07 1wd3A1 ALA 76 H 0.07 0.24 -0.33 -0.55 8.40 7.83 1wd3A1 ALA 76 HA 0.06 0.05 0.41 -0.75 4.34 4.10 1wd3A1 ALA 76 HB3 0.01 0.05 0.11 -0.04 1.41 1.55 1wd3A1 GLN 77 H 0.14 0.27 -0.28 -0.55 8.47 8.05 1wd3A1 GLN 77 HA 0.14 0.03 0.40 -0.75 4.36 4.17 1wd3A1 GLN 77 HB2 0.20 -0.03 0.02 -0.04 2.15 2.29 1wd3A1 GLN 77 HB3 0.25 0.16 0.13 -0.04 2.02 2.52 1wd3A1 GLN 77 HG2 0.01 0.02 -0.40 -0.04 2.40 1.98 1wd3A1 GLN 77 HG3 0.12 -0.07 -0.10 -0.04 2.39 2.30 1wd3A1 GLN 77 HE21 -1.20 0.39 -0.11 -0.04 6.97 6.01 1wd3A1 GLN 77 HE22 -0.65 -0.05 -0.21 -0.04 7.69 6.74 1wd3A1 ASP 78 H 0.18 0.52 -0.06 -0.55 8.40 8.50 1wd3A1 ASP 78 HA 0.11 0.03 0.25 -0.75 4.63 4.26 1wd3A1 ASP 78 HB2 0.12 0.06 0.10 -0.04 2.71 2.95 1wd3A1 ASP 78 HB3 0.11 -0.02 -0.03 -0.04 2.70 2.72 1wd3A1 THR 79 H 0.11 0.45 -0.34 -0.55 8.28 7.94 1wd3A1 THR 79 HA 0.07 0.02 0.39 -0.75 4.39 4.11 1wd3A1 THR 79 HB 0.10 0.09 0.13 -0.04 4.32 4.60 1wd3A1 THR 79 HG23 0.07 -0.02 -0.11 -0.04 1.22 1.12 1wd3A1 PHE 80 H 0.23 0.44 -0.14 -0.55 8.34 8.32 1wd3A1 PHE 80 HA 0.01 0.01 0.37 -0.75 4.62 4.26 1wd3A1 PHE 80 HB2 0.01 0.02 0.09 -0.04 3.15 3.23 1wd3A1 PHE 80 HB3 0.02 0.07 0.08 -0.04 3.06 3.19 1wd3A1 PHE 80 HD2 0.01 0.01 -0.14 -0.04 7.28 7.12 1wd3A1 PHE 80 HE2 0.01 -0.05 -0.22 -0.04 7.38 7.08 1wd3A1 PHE 80 HZ 0.00 0.09 -0.53 -0.04 7.32 6.84 1wd3A1 CYS 81 H 0.12 0.58 -0.31 -0.55 8.50 8.34 1wd3A1 CYS 81 HA -0.14 0.07 0.53 -0.75 4.58 4.29 1wd3A1 CYS 81 HB2 0.04 0.05 -0.10 -0.04 2.97 2.93 1wd3A1 CYS 81 HB3 0.01 -0.08 -0.05 -0.04 2.97 2.81 1wd3A1 ALA 82 H -0.01 0.31 -0.51 -0.55 8.40 7.65 1wd3A1 ALA 82 HA 0.01 -0.04 0.43 -0.75 4.34 3.99 1wd3A1 ALA 82 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 1wd3A1 ASN 83 H -0.00 0.10 0.19 -0.55 8.53 8.27 1wd3A1 ASN 83 HA -0.02 0.02 0.43 -0.75 4.76 4.43 1wd3A1 ASN 83 HB2 -0.03 0.09 -0.07 -0.04 2.88 2.83 1wd3A1 ASN 83 HB3 -0.02 0.06 0.28 -0.04 2.79 3.07 1wd3A1 ASN 83 HD21 -0.01 -0.08 -0.06 -0.04 7.03 6.84 1wd3A1 ASN 83 HD22 -0.02 0.23 0.05 -0.04 7.74 7.96 1wd3A1 THR 84 H -0.02 0.43 -0.14 -0.55 8.28 8.00 1wd3A1 THR 84 HA -0.01 0.01 0.44 -0.75 4.39 4.08 1wd3A1 THR 84 HB -0.07 0.20 -0.12 -0.04 4.32 4.28 1wd3A1 THR 84 HG23 -0.13 0.04 -0.30 -0.04 1.22 0.79 1wd3A1 THR 85 H -0.05 0.02 0.24 -0.55 8.28 7.94 1wd3A1 THR 85 HA 0.05 0.28 1.03 -0.75 4.39 5.00 1wd3A1 THR 85 HB 0.06 0.07 0.10 -0.04 4.32 4.51 1wd3A1 THR 85 HG23 0.09 0.01 -0.10 -0.04 1.22 1.19 1wd3A1 CYS 86 H 0.05 0.20 0.24 -0.55 8.50 8.44 1wd3A1 CYS 86 HA 0.04 0.30 1.16 -0.75 4.58 5.32 1wd3A1 CYS 86 HB2 0.04 -0.02 0.00 -0.04 2.97 2.95 1wd3A1 CYS 86 HB3 0.09 0.01 -0.11 -0.04 2.97 2.91 1wd3A1 LEU 87 H 0.07 0.57 0.36 -0.55 8.37 8.83 1wd3A1 LEU 87 HA 0.05 0.24 0.91 -0.75 4.35 4.80 1wd3A1 LEU 87 HB2 0.04 -0.01 0.02 -0.04 1.64 1.64 1wd3A1 LEU 87 HB3 0.04 0.04 -0.11 -0.04 1.64 1.56 1wd3A1 LEU 87 HG -0.00 -0.07 -0.31 -0.04 1.64 1.22 1wd3A1 LEU 87 HD13 -0.03 0.00 -0.10 -0.04 0.93 0.76 1wd3A1 LEU 87 HD23 0.01 0.04 -0.21 -0.04 0.89 0.69 1wd3A1 ILE 88 H 0.10 0.67 0.10 -0.55 8.25 8.57 1wd3A1 ILE 88 HA 0.13 0.19 0.86 -0.75 4.18 4.60 1wd3A1 ILE 88 HB 0.09 -0.03 0.10 -0.04 1.89 2.01 1wd3A1 ILE 88 HG12 -0.02 -0.00 -0.09 -0.04 1.49 1.34 1wd3A1 ILE 88 HG13 0.02 -0.05 -0.26 -0.04 1.21 0.88 1wd3A1 ILE 88 HG23 -0.07 -0.01 -0.20 -0.04 0.93 0.61 1wd3A1 ILE 88 HD13 -0.16 0.01 -0.09 -0.04 0.88 0.60 1wd3A1 THR 89 H 0.09 0.41 0.18 -0.55 8.28 8.41 1wd3A1 THR 89 HA 0.11 0.10 0.59 -0.75 4.39 4.43 1wd3A1 THR 89 HB 0.03 -0.02 -0.04 -0.04 4.32 4.24 1wd3A1 THR 89 HG23 0.04 0.02 -0.13 -0.04 1.22 1.10 1wd3A1 ILE 90 H -0.02 0.21 0.16 -0.55 8.25 8.05 1wd3A1 ILE 90 HA -0.07 0.47 1.00 -0.75 4.18 4.83 1wd3A1 ILE 90 HB -0.59 -0.15 -0.01 -0.04 1.89 1.10 1wd3A1 ILE 90 HG12 -0.04 0.16 -0.20 -0.04 1.49 1.36 1wd3A1 ILE 90 HG13 -0.05 -0.16 -0.54 -0.04 1.21 0.41 1wd3A1 ILE 90 HG23 -0.45 0.01 -0.32 -0.04 0.93 0.14 1wd3A1 ILE 90 HD13 -0.01 -0.01 -0.12 -0.04 0.88 0.70 1wd3A1 ILE 91 H -0.19 0.67 0.21 -0.55 8.25 8.39 1wd3A1 ILE 91 HA -0.04 0.18 0.92 -0.75 4.18 4.48 1wd3A1 ILE 91 HB -0.25 -0.07 0.17 -0.04 1.89 1.71 1wd3A1 ILE 91 HG12 -0.28 0.04 -0.14 -0.04 1.49 1.07 1wd3A1 ILE 91 HG13 -0.58 0.02 -0.22 -0.04 1.21 0.38 1wd3A1 ILE 91 HG23 0.06 0.02 -0.10 -0.04 0.93 0.87 1wd3A1 ILE 91 HD13 -0.61 -0.01 -0.12 -0.04 0.88 0.09 1wd3A1 TYR 92 H 0.08 0.47 0.07 -0.55 8.29 8.35 1wd3A1 TYR 92 HA 0.21 -0.05 0.46 -0.75 4.56 4.43 1wd3A1 TYR 92 HB2 0.13 0.23 -0.09 -0.04 3.06 3.30 1wd3A1 TYR 92 HB3 0.10 -0.02 -0.10 -0.04 2.98 2.91 1wd3A1 TYR 92 HD2 -0.55 -0.03 -0.47 -0.04 7.15 6.06 1wd3A1 TYR 92 HE2 -0.15 0.03 -0.28 -0.04 6.85 6.41 1wd3A1 ASP 93 H 1.12 0.07 0.04 -0.55 8.40 9.08 1wd3A1 ASP 93 HA -0.04 0.29 0.69 -0.75 4.63 4.81 1wd3A1 ASP 93 HB2 0.10 0.34 -0.36 -0.04 2.71 2.74 1wd3A1 ASP 93 HB3 -0.02 -0.09 -0.01 -0.04 2.70 2.54 1wd3A1 GLN 94 H -0.09 0.75 0.38 -0.55 8.47 8.96 1wd3A1 GLN 94 HA -0.28 0.17 0.50 -0.75 4.36 3.99 1wd3A1 GLN 94 HB2 -0.10 -0.06 0.09 -0.04 2.15 2.04 1wd3A1 GLN 94 HB3 -0.75 -0.09 0.08 -0.04 2.02 1.22 1wd3A1 GLN 94 HG2 -1.39 0.05 -0.04 -0.04 2.40 0.98 1wd3A1 GLN 94 HG3 -0.24 0.26 0.08 -0.04 2.39 2.45 1wd3A1 GLN 94 HE21 0.03 0.28 0.10 -0.04 6.97 7.33 1wd3A1 GLN 94 HE22 0.01 0.10 0.08 -0.04 7.69 7.83 1wd3A1 SER 95 H 0.00 -0.03 -0.19 -0.55 8.46 7.70 1wd3A1 SER 95 HA -0.11 0.12 0.33 -0.75 4.49 4.08 1wd3A1 SER 95 HB2 0.09 0.23 -0.12 -0.04 3.95 4.11 1wd3A1 SER 95 HB3 0.11 -0.12 -0.22 -0.04 3.93 3.66 1wd3A1 GLY 96 H 0.02 0.10 -0.33 -0.55 8.43 7.66 1wd3A1 GLY 96 HA2 0.04 0.05 0.26 -0.51 4.01 3.84 1wd3A1 GLY 96 HA3 -0.01 0.26 0.73 -0.51 4.01 4.48 1wd3A1 ASN 97 H -0.01 -0.03 -0.19 -0.55 8.53 7.74 1wd3A1 ASN 97 HA -0.02 0.21 0.55 -0.75 4.76 4.75 1wd3A1 ASN 97 HB2 -0.02 -0.06 0.09 -0.04 2.88 2.84 1wd3A1 ASN 97 HB3 -0.02 0.06 0.15 -0.04 2.79 2.94 1wd3A1 ASN 97 HD21 0.01 -0.02 0.03 -0.04 7.03 7.00 1wd3A1 ASN 97 HD22 -0.00 0.35 0.19 -0.04 7.74 8.24 1wd3A1 GLY 98 H -0.07 -0.05 -0.25 -0.55 8.43 7.51 1wd3A1 GLY 98 HA2 -0.48 -0.00 0.28 -0.51 4.01 3.30 1wd3A1 GLY 98 HA3 -0.15 0.20 0.43 -0.51 4.01 3.98 1wd3A1 ASN 99 H -0.13 -0.04 -0.21 -0.55 8.53 7.60 1wd3A1 ASN 99 HA -0.05 0.24 0.56 -0.75 4.76 4.75 1wd3A1 ASN 99 HB2 0.01 -0.14 0.19 -0.04 2.88 2.90 1wd3A1 ASN 99 HB3 0.06 0.04 0.16 -0.04 2.79 3.02 1wd3A1 ASN 99 HD21 -0.02 0.59 0.25 -0.04 7.03 7.81 1wd3A1 ASN 99 HD22 -0.02 0.12 0.24 -0.04 7.74 8.04 1wd3A1 HIS 100 H -0.39 0.39 -0.44 -0.55 8.41 7.42 1wd3A1 HIS 100 HA 0.20 0.04 0.40 -0.75 4.63 4.51 1wd3A1 HIS 100 HB2 0.10 0.06 -0.06 -0.04 3.26 3.32 1wd3A1 HIS 100 HB3 0.06 0.04 -0.10 -0.04 3.20 3.16 1wd3A1 HIS 100 HD2 0.16 0.08 0.00 -0.04 6.97 7.17 1wd3A1 HIS 100 HE1 0.15 0.13 0.04 -0.04 7.75 8.03 1wd3A1 LEU 101 H 0.06 0.66 0.27 -0.55 8.37 8.80 1wd3A1 LEU 101 HA 0.01 0.22 0.69 -0.75 4.35 4.52 1wd3A1 LEU 101 HB2 -0.27 -0.08 0.16 -0.04 1.64 1.41 1wd3A1 LEU 101 HB3 -0.11 -0.01 -0.09 -0.04 1.64 1.39 1wd3A1 LEU 101 HG -0.67 0.04 -0.12 -0.04 1.64 0.85 1wd3A1 LEU 101 HD13 -0.68 -0.02 -0.15 -0.04 0.93 0.03 1wd3A1 LEU 101 HD23 -0.15 0.01 -0.34 -0.04 0.89 0.37 1wd3A1 THR 102 H 0.09 0.57 0.30 -0.55 8.28 8.69 1wd3A1 THR 102 HA 0.16 0.32 1.03 -0.75 4.39 5.14 1wd3A1 THR 102 HB 0.07 -0.05 0.17 -0.04 4.32 4.47 1wd3A1 THR 102 HG23 0.07 -0.02 -0.20 -0.04 1.22 1.03 1wd3A1 GLN 103 H 0.05 0.13 0.20 -0.55 8.47 8.30 1wd3A1 GLN 103 HA -0.22 0.12 0.47 -0.75 4.36 3.97 1wd3A1 GLN 103 HB2 -0.06 -0.04 0.18 -0.04 2.15 2.19 1wd3A1 GLN 103 HB3 -0.01 -0.06 0.11 -0.04 2.02 2.02 1wd3A1 GLN 103 HG2 0.14 0.06 -0.12 -0.04 2.40 2.44 1wd3A1 GLN 103 HG3 -0.11 0.09 -0.03 -0.04 2.39 2.30 1wd3A1 GLN 103 HE21 -0.10 -0.16 -0.03 -0.04 6.97 6.65 1wd3A1 GLN 103 HE22 -0.03 0.60 0.05 -0.04 7.69 8.26 1wd3A1 ALA 104 H -0.14 0.55 0.24 -0.55 8.40 8.51 1wd3A1 ALA 104 HA 0.00 0.05 0.36 -0.75 4.34 4.00 1wd3A1 ALA 104 HB3 -0.05 -0.03 -0.29 -0.04 1.41 1.00 1wd3A1 PRO 105 HA -0.84 0.08 0.57 -0.51 4.44 3.75 1wd3A1 PRO 105 HB2 -0.32 0.13 0.05 -0.04 2.28 2.10 1wd3A1 PRO 105 HB3 -0.29 -0.04 0.05 -0.04 2.02 1.71 1wd3A1 PRO 105 HG2 -0.11 0.11 -0.10 -0.04 2.03 1.89 1wd3A1 PRO 105 HG3 -0.07 -0.05 -0.01 -0.04 2.03 1.85 1wd3A1 PRO 105 HD2 -0.05 -0.00 0.09 -0.04 3.68 3.68 1wd3A1 PRO 105 HD3 -0.01 0.15 0.14 -0.04 3.65 3.90 1wd3A1 PRO 106 HA -0.08 0.15 0.55 -0.51 4.44 4.55 1wd3A1 PRO 106 HB2 -0.08 -0.01 0.02 -0.04 2.28 2.17 1wd3A1 PRO 106 HB3 -0.09 0.03 0.21 -0.04 2.02 2.13 1wd3A1 PRO 106 HG2 -0.17 -0.03 -0.02 -0.04 2.03 1.77 1wd3A1 PRO 106 HG3 -0.16 0.17 0.09 -0.04 2.03 2.09 1wd3A1 PRO 106 HD2 -0.66 0.00 0.14 -0.04 3.68 3.12 1wd3A1 PRO 106 HD3 -0.62 0.10 -0.23 -0.04 3.65 2.86 1wd3A1 GLY 107 H -0.03 0.47 0.00 -0.55 8.43 8.33 1wd3A1 GLY 107 HA2 -0.07 0.08 0.47 -0.51 4.01 3.98 1wd3A1 GLY 107 HA3 -0.04 0.17 0.38 -0.51 4.01 4.01 1wd3A1 GLY 108 H -0.05 0.49 0.34 -0.55 8.43 8.67 1wd3A1 GLY 108 HA2 -0.19 -0.01 0.47 -0.51 4.01 3.78 1wd3A1 GLY 108 HA3 -0.21 -0.18 0.45 -0.51 4.01 3.56 1wd3A1 PHE 109 H 0.08 0.41 -0.11 -0.55 8.34 8.16 1wd3A1 PHE 109 HA -0.01 0.12 0.84 -0.75 4.62 4.81 1wd3A1 PHE 109 HB2 -0.00 0.05 -0.32 -0.04 3.15 2.84 1wd3A1 PHE 109 HB3 0.00 0.10 -0.06 -0.04 3.06 3.06 1wd3A1 PHE 109 HD2 0.01 0.01 -0.15 -0.04 7.28 7.11 1wd3A1 PHE 109 HE2 0.03 -0.06 -0.06 -0.04 7.38 7.25 1wd3A1 PHE 109 HZ 0.04 -0.03 -0.04 -0.04 7.32 7.25 1wd3A1 ASP 110 H 0.14 0.06 0.12 -0.55 8.40 8.17 1wd3A1 ASP 110 HA 0.02 0.12 0.79 -0.75 4.63 4.80 1wd3A1 ASP 110 HB2 0.05 -0.10 0.10 -0.04 2.71 2.73 1wd3A1 ASP 110 HB3 0.03 0.17 0.09 -0.04 2.70 2.94 1wd3A1 GLY 111 H 0.01 0.76 0.20 -0.55 8.43 8.85 1wd3A1 GLY 111 HA2 0.03 0.06 0.60 -0.51 4.01 4.20 1wd3A1 GLY 111 HA3 0.02 0.11 -0.09 -0.51 4.01 3.54 1wd3A1 PRO 112 HA 0.04 0.10 0.56 -0.51 4.44 4.63 1wd3A1 PRO 112 HB2 0.09 -0.06 0.07 -0.04 2.28 2.34 1wd3A1 PRO 112 HB3 0.08 -0.00 0.07 -0.04 2.02 2.13 1wd3A1 PRO 112 HG2 0.06 -0.01 0.01 -0.04 2.03 2.04 1wd3A1 PRO 112 HG3 0.11 0.05 0.13 -0.04 2.03 2.27 1wd3A1 PRO 112 HD2 0.04 0.19 0.37 -0.04 3.68 4.23 1wd3A1 PRO 112 HD3 0.05 0.10 0.23 -0.04 3.65 3.99 1wd3A1 ASP 113 H 0.04 0.58 -0.28 -0.55 8.40 8.20 1wd3A1 ASP 113 HA -0.01 0.03 0.54 -0.75 4.63 4.44 1wd3A1 ASP 113 HB2 0.03 0.04 -0.47 -0.04 2.71 2.26 1wd3A1 ASP 113 HB3 0.07 0.04 -0.26 -0.04 2.70 2.51 1wd3A1 THR 114 H -0.01 0.09 0.05 -0.55 8.28 7.86 1wd3A1 THR 114 HA 0.01 0.01 0.38 -0.75 4.39 4.03 1wd3A1 THR 114 HB -0.04 0.03 0.07 -0.04 4.32 4.33 1wd3A1 THR 114 HG23 -0.01 0.01 -0.09 -0.04 1.22 1.09 1wd3A1 ASP 115 H 0.03 0.11 0.18 -0.55 8.40 8.18 1wd3A1 ASP 115 HA 0.04 0.01 0.34 -0.75 4.63 4.27 1wd3A1 ASP 115 HB2 0.21 0.15 -0.14 -0.04 2.71 2.89 1wd3A1 ASP 115 HB3 0.10 0.02 0.19 -0.04 2.70 2.97 1wd3A1 GLY 116 H 0.05 0.37 -0.28 -0.55 8.43 8.03 1wd3A1 GLY 116 HA2 0.02 0.19 0.31 -0.51 4.01 4.02 1wd3A1 GLY 116 HA3 -0.02 0.04 0.55 -0.51 4.01 4.07 1wd3A1 TYR 117 H 0.24 0.36 -0.53 -0.55 8.29 7.81 1wd3A1 TYR 117 HA -0.03 0.12 0.48 -0.75 4.56 4.38 1wd3A1 TYR 117 HB2 -0.03 -0.05 -0.06 -0.04 3.06 2.88 1wd3A1 TYR 117 HB3 -0.05 0.14 -0.01 -0.04 2.98 3.01 1wd3A1 TYR 117 HD2 -0.03 0.17 -0.22 -0.04 7.15 7.03 1wd3A1 TYR 117 HE2 -0.02 -0.00 -0.07 -0.04 6.85 6.72 1wd3A1 ASP 118 H 0.07 0.64 0.19 -0.55 8.40 8.75 1wd3A1 ASP 118 HA 0.01 0.04 0.74 -0.75 4.63 4.66 1wd3A1 ASP 118 HB2 -0.07 -0.01 0.10 -0.04 2.71 2.70 1wd3A1 ASP 118 HB3 -0.05 0.08 0.05 -0.04 2.70 2.73 1wd3A1 ASN 119 H -0.01 0.65 0.26 -0.55 8.53 8.88 1wd3A1 ASN 119 HA -0.04 0.02 0.49 -0.75 4.76 4.47 1wd3A1 ASN 119 HB2 -0.00 -0.04 -0.18 -0.04 2.88 2.62 1wd3A1 ASN 119 HB3 -0.02 0.10 0.01 -0.04 2.79 2.84 1wd3A1 ASN 119 HD21 -0.00 -0.02 -0.18 -0.04 7.03 6.79 1wd3A1 ASN 119 HD22 -0.02 -0.02 -0.10 -0.04 7.74 7.56 1wd3A1 LEU 120 H -0.07 0.07 0.16 -0.55 8.37 7.98 1wd3A1 LEU 120 HA -0.29 0.14 0.63 -0.75 4.35 4.08 1wd3A1 LEU 120 HB2 -0.02 -0.06 0.02 -0.04 1.64 1.54 1wd3A1 LEU 120 HB3 0.04 0.12 -0.00 -0.04 1.64 1.76 1wd3A1 LEU 120 HG -0.09 -0.01 0.03 -0.04 1.64 1.53 1wd3A1 LEU 120 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.76 1wd3A1 LEU 120 HD23 -0.09 0.06 0.10 -0.04 0.89 0.92 1wd3A1 ALA 121 H 0.22 0.18 0.13 -0.55 8.40 8.39 1wd3A1 ALA 121 HA 0.07 0.11 0.68 -0.75 4.34 4.44 1wd3A1 ALA 121 HB3 0.19 0.03 0.01 -0.04 1.41 1.59 1wd3A1 SER 122 H 0.06 0.14 0.19 -0.55 8.46 8.30 1wd3A1 SER 122 HA 0.03 0.24 0.57 -0.75 4.49 4.57 1wd3A1 SER 122 HB2 -0.00 0.05 -0.20 -0.04 3.95 3.75 1wd3A1 SER 122 HB3 -0.01 -0.02 0.06 -0.04 3.93 3.92 1wd3A1 ALA 123 H 0.00 0.40 0.18 -0.55 8.40 8.44 1wd3A1 ALA 123 HA -0.03 0.19 0.61 -0.75 4.34 4.36 1wd3A1 ALA 123 HB3 -0.01 -0.01 -0.15 -0.04 1.41 1.20 1wd3A1 ILE 124 H -0.05 0.05 -0.12 -0.55 8.25 7.58 1wd3A1 ILE 124 HA -0.11 0.27 0.98 -0.75 4.18 4.57 1wd3A1 ILE 124 HB 0.05 0.07 0.14 -0.04 1.89 2.11 1wd3A1 ILE 124 HG12 0.00 -0.14 0.05 -0.04 1.49 1.37 1wd3A1 ILE 124 HG13 -0.02 0.08 -0.17 -0.04 1.21 1.06 1wd3A1 ILE 124 HG23 -0.22 -0.01 -0.19 -0.04 0.93 0.46 1wd3A1 ILE 124 HD13 0.11 0.03 0.00 -0.04 0.88 0.98 1wd3A1 GLY 125 H -0.02 0.12 -0.21 -0.55 8.43 7.77 1wd3A1 GLY 125 HA2 -0.33 0.20 0.50 -0.51 4.01 3.88 1wd3A1 GLY 125 HA3 -0.36 -0.00 0.30 -0.51 4.01 3.44 1wd3A1 ALA 126 H 0.15 0.09 -0.42 -0.55 8.40 7.67 1wd3A1 ALA 126 HA 0.19 0.29 0.82 -0.75 4.34 4.89 1wd3A1 ALA 126 HB3 0.24 -0.01 -0.22 -0.04 1.41 1.38 1wd3A1 PRO 127 HA 0.04 0.18 0.69 -0.51 4.44 4.84 1wd3A1 PRO 127 HB2 0.04 -0.06 -0.05 -0.04 2.28 2.17 1wd3A1 PRO 127 HB3 0.21 0.03 0.07 -0.04 2.02 2.29 1wd3A1 PRO 127 HG2 0.13 -0.07 -0.28 -0.04 2.03 1.77 1wd3A1 PRO 127 HG3 0.13 0.22 -0.19 -0.04 2.03 2.15 1wd3A1 PRO 127 HD2 0.12 0.16 -0.18 -0.04 3.68 3.74 1wd3A1 PRO 127 HD3 0.16 0.30 -0.25 -0.04 3.65 3.82 1wd3A1 VAL 128 H -0.06 0.68 0.45 -0.55 8.24 8.76 1wd3A1 VAL 128 HA 0.10 0.05 0.66 -0.75 4.13 4.19 1wd3A1 VAL 128 HB 0.01 0.04 0.08 -0.04 2.12 2.21 1wd3A1 VAL 128 HG13 0.30 -0.02 -0.37 -0.04 0.97 0.85 1wd3A1 VAL 128 HG23 0.06 -0.01 -0.32 -0.04 0.95 0.64 1wd3A1 THR 129 H -0.06 0.61 0.25 -0.55 8.28 8.54 1wd3A1 THR 129 HA -0.10 0.32 0.67 -0.75 4.39 4.52 1wd3A1 THR 129 HB -0.07 -0.10 -0.42 -0.04 4.32 3.69 1wd3A1 THR 129 HG23 -0.04 -0.02 -0.31 -0.04 1.22 0.82 1wd3A1 LEU 130 H -0.16 0.76 0.18 -0.55 8.37 8.60 1wd3A1 LEU 130 HA -0.36 0.29 0.82 -0.75 4.35 4.34 1wd3A1 LEU 130 HB2 -0.22 -0.03 0.14 -0.04 1.64 1.48 1wd3A1 LEU 130 HB3 -0.28 0.13 0.03 -0.04 1.64 1.48 1wd3A1 LEU 130 HG -1.16 0.02 -0.18 -0.04 1.64 0.28 1wd3A1 LEU 130 HD13 -0.46 -0.03 -0.43 -0.04 0.93 -0.03 1wd3A1 LEU 130 HD23 -0.37 -0.01 -0.16 -0.04 0.89 0.31 1wd3A1 ASN 131 H -0.16 0.64 0.26 -0.55 8.53 8.72 1wd3A1 ASN 131 HA -0.08 0.01 0.33 -0.75 4.76 4.27 1wd3A1 ASN 131 HB2 -0.09 0.18 -0.10 -0.04 2.88 2.83 1wd3A1 ASN 131 HB3 -0.08 0.06 0.08 -0.04 2.79 2.81 1wd3A1 ASN 131 HD21 -0.03 -0.06 0.06 -0.04 7.03 6.96 1wd3A1 ASN 131 HD22 -0.04 -0.01 0.09 -0.04 7.74 7.74 1wd3A1 GLY 132 H -0.08 0.11 -0.39 -0.55 8.43 7.52 1wd3A1 GLY 132 HA2 -0.04 -0.03 0.23 -0.51 4.01 3.66 1wd3A1 GLY 132 HA3 -0.04 0.15 0.55 -0.51 4.01 4.16 1wd3A1 GLN 133 H -0.08 0.57 -0.45 -0.55 8.47 7.97 1wd3A1 GLN 133 HA -0.04 0.08 0.86 -0.75 4.36 4.52 1wd3A1 GLN 133 HB2 -0.06 0.08 0.18 -0.04 2.15 2.30 1wd3A1 GLN 133 HB3 -0.03 0.01 0.09 -0.04 2.02 2.04 1wd3A1 GLN 133 HG2 -0.02 -0.04 -0.01 -0.04 2.40 2.29 1wd3A1 GLN 133 HG3 -0.04 0.15 -0.04 -0.04 2.39 2.41 1wd3A1 GLN 133 HE21 -0.02 -0.08 0.05 -0.04 6.97 6.88 1wd3A1 GLN 133 HE22 -0.04 0.15 0.06 -0.04 7.69 7.82 1wd3A1 LYS 134 H -0.04 0.09 0.23 -0.55 8.42 8.15 1wd3A1 LYS 134 HA -0.10 0.23 0.65 -0.75 4.32 4.34 1wd3A1 LYS 134 HB2 -0.05 0.01 0.17 -0.04 1.87 1.97 1wd3A1 LYS 134 HB3 -0.05 -0.12 0.17 -0.04 1.79 1.75 1wd3A1 LYS 134 HG2 -0.31 0.00 -0.12 -0.04 1.46 0.99 1wd3A1 LYS 134 HG3 -0.18 0.07 0.12 -0.04 1.46 1.43 1wd3A1 LYS 134 HD2 -0.02 0.00 0.02 -0.04 1.69 1.65 1wd3A1 LYS 134 HD3 -0.00 -0.11 -0.06 -0.04 1.68 1.46 1wd3A1 LYS 134 HE2 -0.12 -0.00 -0.06 -0.04 2.99 2.76 1wd3A1 LYS 134 HE3 -0.05 0.05 0.00 -0.04 2.99 2.95 1wd3A1 ALA 135 H -0.19 0.73 0.47 -0.55 8.40 8.86 1wd3A1 ALA 135 HA -0.04 0.04 0.64 -0.75 4.34 4.23 1wd3A1 ALA 135 HB3 -0.01 0.01 -0.03 -0.04 1.41 1.34 1wd3A1 TYR 136 H 0.20 0.28 0.14 -0.55 8.29 8.36 1wd3A1 TYR 136 HA 0.14 0.19 0.97 -0.75 4.56 5.10 1wd3A1 TYR 136 HB2 0.08 -0.07 0.09 -0.04 3.06 3.12 1wd3A1 TYR 136 HB3 0.05 0.20 -0.01 -0.04 2.98 3.18 1wd3A1 TYR 136 HD2 0.13 -0.07 -0.09 -0.04 7.15 7.08 1wd3A1 TYR 136 HE2 0.10 0.02 -0.03 -0.04 6.85 6.89 1wd3A1 GLY 137 H 0.32 0.64 0.13 -0.55 8.43 8.98 1wd3A1 GLY 137 HA2 0.17 0.08 0.75 -0.51 4.01 4.50 1wd3A1 GLY 137 HA3 0.14 0.01 0.25 -0.51 4.01 3.89 1wd3A1 VAL 138 H -0.07 0.76 0.25 -0.55 8.24 8.62 1wd3A1 VAL 138 HA 0.03 0.22 0.83 -0.75 4.13 4.46 1wd3A1 VAL 138 HB 0.09 -0.09 0.24 -0.04 2.12 2.32 1wd3A1 VAL 138 HG13 0.02 0.01 -0.17 -0.04 0.97 0.79 1wd3A1 VAL 138 HG23 -0.05 0.01 -0.09 -0.04 0.95 0.78 1wd3A1 PHE 139 H 0.16 0.23 0.00 -0.55 8.34 8.18 1wd3A1 PHE 139 HA -0.04 0.08 0.60 -0.75 4.62 4.51 1wd3A1 PHE 139 HB2 -0.11 -0.04 -0.35 -0.04 3.15 2.60 1wd3A1 PHE 139 HB3 -0.12 -0.11 0.10 -0.04 3.06 2.89 1wd3A1 PHE 139 HD2 -0.26 -0.10 -0.23 -0.04 7.28 6.64 1wd3A1 PHE 139 HE2 -0.78 0.05 -0.06 -0.04 7.38 6.55 1wd3A1 PHE 139 HZ -2.41 -0.09 -0.05 -0.04 7.32 4.73 1wd3A1 MET 140 H -0.22 0.73 0.42 -0.55 8.47 8.85 1wd3A1 MET 140 HA 0.03 0.06 0.96 -0.75 4.52 4.81 1wd3A1 MET 140 HB2 0.08 -0.02 0.15 -0.04 2.15 2.33 1wd3A1 MET 140 HB3 0.08 0.11 -0.05 -0.04 2.03 2.13 1wd3A1 MET 140 HG2 0.16 -0.02 -0.29 -0.04 2.63 2.44 1wd3A1 MET 140 HG3 0.11 0.08 -0.27 -0.04 2.56 2.44 1wd3A1 MET 140 HE3 0.16 0.11 -0.27 -0.04 2.10 2.06 1wd3A1 SER 141 H -0.05 0.08 0.18 -0.55 8.46 8.12 1wd3A1 SER 141 HA -0.28 0.14 0.73 -0.75 4.49 4.32 1wd3A1 SER 141 HB2 -1.21 0.03 0.11 -0.04 3.95 2.84 1wd3A1 SER 141 HB3 -0.40 0.31 0.28 -0.04 3.93 4.08 1wd3A1 PRO 142 HA -0.01 0.25 0.27 -0.51 4.44 4.44 1wd3A1 PRO 142 HB2 0.16 -0.07 0.09 -0.04 2.28 2.42 1wd3A1 PRO 142 HB3 0.05 0.06 0.01 -0.04 2.02 2.10 1wd3A1 PRO 142 HG2 0.05 -0.06 0.02 -0.04 2.03 2.00 1wd3A1 PRO 142 HG3 -0.05 0.04 -0.19 -0.04 2.03 1.80 1wd3A1 PRO 142 HD2 -0.57 0.05 0.15 -0.04 3.68 3.27 1wd3A1 PRO 142 HD3 -0.26 0.12 0.18 -0.04 3.65 3.64 1wd3A1 GLY 143 H 0.02 0.25 0.20 -0.55 8.43 8.36 1wd3A1 GLY 143 HA2 0.04 0.03 0.46 -0.51 4.01 4.04 1wd3A1 GLY 143 HA3 0.10 0.09 0.88 -0.51 4.01 4.56 1wd3A1 THR 144 H 0.00 0.56 0.01 -0.55 8.28 8.30 1wd3A1 THR 144 HA -0.06 0.13 0.69 -0.75 4.39 4.40 1wd3A1 THR 144 HB 0.00 0.00 0.04 -0.04 4.32 4.33 1wd3A1 THR 144 HG23 -0.02 0.01 -0.28 -0.04 1.22 0.89 1wd3A1 GLY 145 H -0.24 0.54 0.20 -0.55 8.43 8.38 1wd3A1 GLY 145 HA2 -0.05 0.16 0.53 -0.51 4.01 4.14 1wd3A1 GLY 145 HA3 -0.08 0.02 0.26 -0.51 4.01 3.70 1wd3A1 TYR 146 H 0.04 0.54 0.33 -0.55 8.29 8.65 1wd3A1 TYR 146 HA -0.04 0.29 0.89 -0.75 4.56 4.94 1wd3A1 TYR 146 HB2 -0.17 -0.07 -0.01 -0.04 3.06 2.78 1wd3A1 TYR 146 HB3 -0.12 -0.05 -0.11 -0.04 2.98 2.66 1wd3A1 TYR 146 HD2 -0.08 0.01 -0.35 -0.04 7.15 6.69 1wd3A1 TYR 146 HE2 -0.04 0.05 -0.16 -0.04 6.85 6.66 1wd3A1 ARG 147 H 0.08 0.65 0.30 -0.55 8.46 8.93 1wd3A1 ARG 147 HA -0.02 0.21 0.68 -0.75 4.34 4.45 1wd3A1 ARG 147 HB2 -0.02 0.05 -0.33 -0.04 1.90 1.56 1wd3A1 ARG 147 HB3 -0.00 0.03 -0.10 -0.04 1.80 1.68 1wd3A1 ARG 147 HG2 -0.02 -0.12 -0.17 -0.04 1.67 1.31 1wd3A1 ARG 147 HG3 -0.03 0.14 0.03 -0.04 1.67 1.76 1wd3A1 ARG 147 HD2 -0.03 0.01 -0.10 -0.04 3.22 3.05 1wd3A1 ARG 147 HD3 -0.03 0.05 -0.10 -0.04 3.22 3.10 1wd3A1 ASN 148 H -0.02 0.52 0.20 -0.55 8.53 8.69 1wd3A1 ASN 148 HA 0.02 0.13 0.64 -0.75 4.76 4.80 1wd3A1 ASN 148 HB2 0.03 0.30 -0.07 -0.04 2.88 3.11 1wd3A1 ASN 148 HB3 0.01 -0.10 0.13 -0.04 2.79 2.79 1wd3A1 ASN 148 HD21 0.01 0.06 0.04 -0.04 7.03 7.09 1wd3A1 ASN 148 HD22 0.05 0.57 -0.09 -0.04 7.74 8.23 1wd3A1 ASN 149 H 0.01 0.24 0.06 -0.55 8.53 8.29 1wd3A1 ASN 149 HA -0.01 0.10 0.86 -0.75 4.76 4.95 1wd3A1 ASN 149 HB2 -0.00 0.02 0.10 -0.04 2.88 2.95 1wd3A1 ASN 149 HB3 -0.01 0.15 0.29 -0.04 2.79 3.18 1wd3A1 ASN 149 HD21 -0.03 0.04 -0.12 -0.04 7.03 6.88 1wd3A1 ASN 149 HD22 -0.02 0.03 -0.05 -0.04 7.74 7.66 1wd3A1 GLU 150 H 0.00 0.07 -0.40 -0.55 8.60 7.73 1wd3A1 GLU 150 HA -0.00 0.21 0.66 -0.75 4.29 4.40 1wd3A1 GLU 150 HB2 0.01 0.01 0.16 -0.04 2.09 2.23 1wd3A1 GLU 150 HB3 0.01 0.07 -0.04 -0.04 1.99 1.99 1wd3A1 GLU 150 HG2 0.02 -0.12 -0.06 -0.04 2.34 2.13 1wd3A1 GLU 150 HG3 0.01 0.04 0.02 -0.04 2.34 2.37 1wd3A1 ALA 151 H -0.01 0.16 -0.14 -0.55 8.40 7.86 1wd3A1 ALA 151 HA -0.01 0.06 0.52 -0.75 4.34 4.16 1wd3A1 ALA 151 HB3 -0.01 0.08 0.06 -0.04 1.41 1.50 1wd3A1 THR 152 H -0.02 0.16 0.17 -0.55 8.28 8.05 1wd3A1 THR 152 HA -0.01 0.19 0.95 -0.75 4.39 4.77 1wd3A1 THR 152 HB -0.01 0.04 0.16 -0.04 4.32 4.46 1wd3A1 THR 152 HG23 -0.00 -0.00 -0.02 -0.04 1.22 1.15 1wd3A1 GLY 153 H -0.01 0.20 0.10 -0.55 8.43 8.17 1wd3A1 GLY 153 HA2 -0.00 -0.00 0.32 -0.51 4.01 3.82 1wd3A1 GLY 153 HA3 -0.00 0.12 0.55 -0.51 4.01 4.17 1wd3A1 THR 154 H -0.01 0.07 -0.64 -0.55 8.28 7.15 1wd3A1 THR 154 HA -0.02 0.03 0.33 -0.75 4.39 3.97 1wd3A1 THR 154 HB -0.03 -0.00 -0.05 -0.04 4.32 4.19 1wd3A1 THR 154 HG23 -0.03 0.00 -0.15 -0.04 1.22 1.01 1wd3A1 ALA 155 H -0.02 0.10 0.09 -0.55 8.40 8.02 1wd3A1 ALA 155 HA -0.01 0.02 0.35 -0.75 4.34 3.95 1wd3A1 ALA 155 HB3 -0.00 0.04 -0.11 -0.04 1.41 1.30 1wd3A1 THR 156 H -0.01 0.14 0.14 -0.55 8.28 8.01 1wd3A1 THR 156 HA -0.03 0.11 0.44 -0.75 4.39 4.16 1wd3A1 THR 156 HB -0.02 0.09 0.04 -0.04 4.32 4.39 1wd3A1 THR 156 HG23 -0.01 0.03 -0.46 -0.04 1.22 0.74 1wd3A1 GLY 157 H -0.05 0.76 0.12 -0.55 8.43 8.72 1wd3A1 GLY 157 HA2 -0.07 0.09 0.34 -0.51 4.01 3.87 1wd3A1 GLY 157 HA3 -0.03 -0.03 0.45 -0.51 4.01 3.88 1wd3A1 ASP 158 H -0.02 0.09 0.20 -0.55 8.40 8.12 1wd3A1 ASP 158 HA -0.02 0.16 0.73 -0.75 4.63 4.75 1wd3A1 ASP 158 HB2 -0.02 0.09 0.09 -0.04 2.71 2.83 1wd3A1 ASP 158 HB3 -0.01 -0.01 0.09 -0.04 2.70 2.73 1wd3A1 GLU 159 H -0.01 0.46 -0.18 -0.55 8.60 8.32 1wd3A1 GLU 159 HA 0.01 -0.05 0.45 -0.75 4.29 3.95 1wd3A1 GLU 159 HB2 0.00 -0.05 0.10 -0.04 2.09 2.10 1wd3A1 GLU 159 HB3 0.01 0.04 0.09 -0.04 1.99 2.09 1wd3A1 GLU 159 HG2 0.00 -0.05 0.08 -0.04 2.34 2.34 1wd3A1 GLU 159 HG3 -0.00 0.12 0.15 -0.04 2.34 2.56 1wd3A1 ALA 160 H 0.04 0.01 0.25 -0.55 8.40 8.15 1wd3A1 ALA 160 HA 0.11 0.42 0.77 -0.75 4.34 4.88 1wd3A1 ALA 160 HB3 0.14 -0.05 0.12 -0.04 1.41 1.57 1wd3A1 GLU 161 H 0.14 0.58 0.38 -0.55 8.60 9.15 1wd3A1 GLU 161 HA 0.02 0.17 0.60 -0.75 4.29 4.33 1wd3A1 GLU 161 HB2 -0.02 0.10 0.26 -0.04 2.09 2.39 1wd3A1 GLU 161 HB3 0.01 -0.01 -0.11 -0.04 1.99 1.84 1wd3A1 GLU 161 HG2 0.04 0.04 0.03 -0.04 2.34 2.42 1wd3A1 GLU 161 HG3 0.02 -0.05 -0.20 -0.04 2.34 2.06 1wd3A1 GLY 162 H -0.06 0.20 0.29 -0.55 8.43 8.31 1wd3A1 GLY 162 HA2 -0.04 0.19 1.12 -0.51 4.01 4.78 1wd3A1 GLY 162 HA3 -0.07 0.01 0.42 -0.51 4.01 3.85 1wd3A1 MET 163 H 0.05 0.58 0.46 -0.55 8.47 9.03 1wd3A1 MET 163 HA 0.01 0.10 0.62 -0.75 4.52 4.50 1wd3A1 MET 163 HB2 0.05 0.09 0.33 -0.04 2.15 2.58 1wd3A1 MET 163 HB3 -0.04 0.02 0.16 -0.04 2.03 2.12 1wd3A1 MET 163 HG2 0.05 0.15 0.00 -0.04 2.63 2.80 1wd3A1 MET 163 HG3 0.11 -0.07 -0.06 -0.04 2.56 2.50 1wd3A1 MET 163 HE3 -0.02 -0.00 -0.10 -0.04 2.10 1.94 1wd3A1 TYR 164 H 0.08 0.42 0.49 -0.55 8.29 8.73 1wd3A1 TYR 164 HA 0.15 0.40 0.92 -0.75 4.56 5.27 1wd3A1 TYR 164 HB2 0.11 0.05 0.11 -0.04 3.06 3.29 1wd3A1 TYR 164 HB3 0.17 -0.03 -0.15 -0.04 2.98 2.93 1wd3A1 TYR 164 HD2 0.18 0.02 -0.20 -0.04 7.15 7.12 1wd3A1 TYR 164 HE2 0.12 -0.01 -0.18 -0.04 6.85 6.73 1wd3A1 ALA 165 H 0.27 0.50 0.45 -0.55 8.40 9.08 1wd3A1 ALA 165 HA -0.29 0.25 0.97 -0.75 4.34 4.51 1wd3A1 ALA 165 HB3 0.07 0.01 0.05 -0.04 1.41 1.50 1wd3A1 VAL 166 H -0.22 0.58 0.43 -0.55 8.24 8.49 1wd3A1 VAL 166 HA 0.06 0.33 1.06 -0.75 4.13 4.83 1wd3A1 VAL 166 HB -0.12 -0.15 0.26 -0.04 2.12 2.06 1wd3A1 VAL 166 HG13 -0.41 0.01 -0.12 -0.04 0.97 0.40 1wd3A1 VAL 166 HG23 0.08 0.00 -0.07 -0.04 0.95 0.92 1wd3A1 LEU 167 H 0.11 0.65 0.36 -0.55 8.37 8.95 1wd3A1 LEU 167 HA 0.09 0.34 1.08 -0.75 4.35 5.10 1wd3A1 LEU 167 HB2 0.10 -0.04 -0.06 -0.04 1.64 1.60 1wd3A1 LEU 167 HB3 0.09 0.03 0.17 -0.04 1.64 1.89 1wd3A1 LEU 167 HG 0.13 -0.06 -0.40 -0.04 1.64 1.26 1wd3A1 LEU 167 HD13 0.23 0.00 -0.13 -0.04 0.93 0.99 1wd3A1 LEU 167 HD23 0.28 0.02 -0.12 -0.04 0.89 1.03 1wd3A1 ASP 168 H 0.00 0.26 0.28 -0.55 8.40 8.39 1wd3A1 ASP 168 HA 0.02 0.48 0.94 -0.75 4.63 5.32 1wd3A1 ASP 168 HB2 0.14 0.04 0.10 -0.04 2.71 2.94 1wd3A1 ASP 168 HB3 0.03 -0.05 0.32 -0.04 2.70 2.95 1wd3A1 GLY 169 H 0.03 0.39 -0.09 -0.55 8.43 8.21 1wd3A1 GLY 169 HA2 -0.03 0.04 0.28 -0.51 4.01 3.79 1wd3A1 GLY 169 HA3 -0.00 0.06 0.10 -0.51 4.01 3.66 1wd3A1 THR 170 H 0.07 0.00 -0.58 -0.55 8.28 7.22 1wd3A1 THR 170 HA 0.20 0.24 0.87 -0.75 4.39 4.94 1wd3A1 THR 170 HB 0.05 0.01 0.10 -0.04 4.32 4.44 1wd3A1 THR 170 HG23 0.02 0.00 -0.17 -0.04 1.22 1.03 1wd3A1 HIS 171 H 0.15 0.36 -0.16 -0.55 8.41 8.22 1wd3A1 HIS 171 HA 0.01 0.16 0.84 -0.75 4.63 4.90 1wd3A1 HIS 171 HB2 0.03 -0.00 -0.02 -0.04 3.26 3.23 1wd3A1 HIS 171 HB3 -0.21 -0.06 0.22 -0.04 3.20 3.11 1wd3A1 HIS 171 HD2 -0.17 0.02 -0.05 -0.04 6.97 6.72 1wd3A1 HIS 171 HE1 -1.72 0.00 -0.13 -0.04 7.75 5.86 1wd3A1 TYR 172 H -0.32 0.35 0.11 -0.55 8.29 7.88 1wd3A1 TYR 172 HA -0.43 0.42 0.57 -0.75 4.56 4.36 1wd3A1 TYR 172 HB2 -0.21 -0.07 0.22 -0.04 3.06 2.96 1wd3A1 TYR 172 HB3 -0.24 0.18 -0.32 -0.04 2.98 2.55 1wd3A1 TYR 172 HD2 -0.10 -0.07 -0.46 -0.04 7.15 6.48 1wd3A1 TYR 172 HE2 -0.12 0.03 -0.12 -0.04 6.85 6.60 1wd3A1 ASN 173 H 0.06 0.26 0.33 -0.55 8.53 8.64 1wd3A1 ASN 173 HA -0.08 0.20 0.51 -0.75 4.76 4.63 1wd3A1 ASN 173 HB2 -0.01 -0.12 0.23 -0.04 2.88 2.95 1wd3A1 ASN 173 HB3 -0.08 0.19 -0.01 -0.04 2.79 2.86 1wd3A1 ASN 173 HD21 -0.00 0.50 0.19 -0.04 7.03 7.67 1wd3A1 ASN 173 HD22 -0.01 0.02 0.01 -0.04 7.74 7.72 1wd3A1 ASP 174 H 0.07 0.20 0.10 -0.55 8.40 8.23 1wd3A1 ASP 174 HA 0.23 0.09 0.74 -0.75 4.63 4.93 1wd3A1 ASP 174 HB2 0.11 -0.05 0.08 -0.04 2.71 2.81 1wd3A1 ASP 174 HB3 0.12 0.14 -0.17 -0.04 2.70 2.75 1wd3A1 ALA 175 H 0.11 0.10 -0.18 -0.55 8.40 7.87 1wd3A1 ALA 175 HA 0.08 0.14 0.71 -0.75 4.34 4.52 1wd3A1 ALA 175 HB3 0.04 0.07 -0.19 -0.04 1.41 1.29 1wd3A1 CYS 176 H 0.12 0.15 0.06 -0.55 8.50 8.28 1wd3A1 CYS 176 HA 0.25 0.06 0.45 -0.75 4.58 4.59 1wd3A1 CYS 176 HB2 0.44 0.02 0.02 -0.04 2.97 3.41 1wd3A1 CYS 176 HB3 0.14 0.01 0.08 -0.04 2.97 3.16 1wd3A1 CYS 177 H 0.08 0.42 -0.07 -0.55 8.50 8.38 1wd3A1 CYS 177 HA 0.37 0.14 0.32 -0.75 4.58 4.66 1wd3A1 CYS 177 HB2 0.06 -0.03 -0.19 -0.04 2.97 2.76 1wd3A1 CYS 177 HB3 0.21 0.12 -0.34 -0.04 2.97 2.92 1wd3A1 PHE 178 H 0.30 0.18 -0.03 -0.55 8.34 8.24 1wd3A1 PHE 178 HA -0.02 0.23 0.50 -0.75 4.62 4.58 1wd3A1 PHE 178 HB2 -0.12 -0.02 0.01 -0.04 3.15 2.97 1wd3A1 PHE 178 HB3 -0.26 0.10 0.29 -0.04 3.06 3.15 1wd3A1 PHE 178 HD2 -0.13 0.03 -0.14 -0.04 7.28 7.00 1wd3A1 PHE 178 HE2 -0.06 0.03 -0.17 -0.04 7.38 7.14 1wd3A1 PHE 178 HZ -0.03 -0.03 -0.40 -0.04 7.32 6.82 1wd3A1 ASP 179 H -0.21 0.29 -0.11 -0.55 8.40 7.82 1wd3A1 ASP 179 HA -0.05 0.48 1.00 -0.75 4.63 5.30 1wd3A1 ASP 179 HB2 -0.07 0.34 -0.06 -0.04 2.71 2.87 1wd3A1 ASP 179 HB3 -0.05 -0.06 -0.18 -0.04 2.70 2.37 1wd3A1 TYR 180 H 0.01 0.48 0.14 -0.55 8.29 8.37 1wd3A1 TYR 180 HA -0.20 0.39 0.75 -0.75 4.56 4.75 1wd3A1 TYR 180 HB2 -0.15 0.01 -0.02 -0.04 3.06 2.87 1wd3A1 TYR 180 HB3 -0.00 -0.06 0.10 -0.04 2.98 2.98 1wd3A1 TYR 180 HD2 -0.14 0.03 0.02 -0.04 7.15 7.01 1wd3A1 TYR 180 HE2 -0.12 0.05 -0.06 -0.04 6.85 6.68 1wd3A1 GLY 181 H -0.40 0.47 0.26 -0.55 8.43 8.21 1wd3A1 GLY 181 HA2 -0.48 0.06 0.36 -0.51 4.01 3.44 1wd3A1 GLY 181 HA3 -0.21 0.07 0.93 -0.51 4.01 4.29 1wd3A1 ASN 182 H -0.12 0.50 0.28 -0.55 8.53 8.65 1wd3A1 ASN 182 HA -0.09 0.42 0.58 -0.75 4.76 4.92 1wd3A1 ASN 182 HB2 -0.07 0.04 0.19 -0.04 2.88 3.00 1wd3A1 ASN 182 HB3 -0.05 -0.12 0.09 -0.04 2.79 2.67 1wd3A1 ASN 182 HD21 -0.03 0.46 0.01 -0.04 7.03 7.43 1wd3A1 ASN 182 HD22 -0.04 -0.06 0.01 -0.04 7.74 7.61 1wd3A1 ALA 183 H -0.05 0.58 0.20 -0.55 8.40 8.58 1wd3A1 ALA 183 HA -0.03 0.12 0.75 -0.75 4.34 4.42 1wd3A1 ALA 183 HB3 -0.05 -0.02 -0.15 -0.04 1.41 1.15 1wd3A1 GLU 184 H -0.02 0.06 0.18 -0.55 8.60 8.28 1wd3A1 GLU 184 HA 0.01 0.12 0.65 -0.75 4.29 4.31 1wd3A1 GLU 184 HB2 -0.02 0.02 0.17 -0.04 2.09 2.22 1wd3A1 GLU 184 HB3 -0.02 -0.12 0.15 -0.04 1.99 1.97 1wd3A1 GLU 184 HG2 -0.03 -0.04 0.14 -0.04 2.34 2.37 1wd3A1 GLU 184 HG3 0.05 0.22 0.13 -0.04 2.34 2.70 1wd3A1 THR 185 H -0.00 0.21 0.24 -0.55 8.28 8.18 1wd3A1 THR 185 HA -0.02 0.12 0.61 -0.75 4.39 4.36 1wd3A1 THR 185 HB -0.01 0.16 0.24 -0.04 4.32 4.67 1wd3A1 THR 185 HG23 -0.01 -0.02 0.00 -0.04 1.22 1.16 1wd3A1 SER 186 H -0.02 -0.07 -0.28 -0.55 8.46 7.54 1wd3A1 SER 186 HA -0.03 0.29 0.82 -0.75 4.49 4.82 1wd3A1 SER 186 HB2 -0.04 0.06 0.07 -0.04 3.95 4.01 1wd3A1 SER 186 HB3 -0.03 0.02 -0.01 -0.04 3.93 3.87 1wd3A1 SER 187 H -0.03 0.18 -0.28 -0.55 8.46 7.79 1wd3A1 SER 187 HA -0.03 0.19 0.32 -0.75 4.49 4.22 1wd3A1 SER 187 HB2 -0.05 0.23 0.03 -0.04 3.95 4.12 1wd3A1 SER 187 HB3 -0.04 -0.01 0.01 -0.04 3.93 3.84 1wd3A1 THR 188 H -0.04 -0.00 -0.32 -0.55 8.28 7.37 1wd3A1 THR 188 HA -0.05 0.09 0.91 -0.75 4.39 4.58 1wd3A1 THR 188 HB -0.08 -0.01 -0.02 -0.04 4.32 4.17 1wd3A1 THR 188 HG23 -0.07 0.11 -0.28 -0.04 1.22 0.94 1wd3A1 ASP 189 H -0.06 0.21 0.08 -0.55 8.40 8.09 1wd3A1 ASP 189 HA -0.05 0.00 0.51 -0.75 4.63 4.34 1wd3A1 ASP 189 HB2 -0.01 -0.06 0.08 -0.04 2.71 2.68 1wd3A1 ASP 189 HB3 -0.04 0.10 0.20 -0.04 2.70 2.92 1wd3A1 THR 190 H -0.11 0.22 0.15 -0.55 8.28 7.98 1wd3A1 THR 190 HA -0.19 0.21 0.76 -0.75 4.39 4.42 1wd3A1 THR 190 HB -0.47 0.05 0.17 -0.04 4.32 4.03 1wd3A1 THR 190 HG23 -0.12 0.02 -0.12 -0.04 1.22 0.96 1wd3A1 GLY 191 H -0.11 -0.10 -0.39 -0.55 8.43 7.29 1wd3A1 GLY 191 HA2 -0.06 -0.04 0.23 -0.51 4.01 3.63 1wd3A1 GLY 191 HA3 -0.10 0.31 0.78 -0.51 4.01 4.49 1wd3A1 ALA 192 H -0.07 0.09 0.07 -0.55 8.40 7.95 1wd3A1 ALA 192 HA -0.04 0.13 0.36 -0.75 4.34 4.04 1wd3A1 ALA 192 HB3 -0.68 0.00 0.04 -0.04 1.41 0.73 1wd3A1 GLY 193 H 0.10 0.59 0.34 -0.55 8.43 8.91 1wd3A1 GLY 193 HA2 0.04 -0.01 0.49 -0.51 4.01 4.01 1wd3A1 GLY 193 HA3 -0.14 0.38 0.72 -0.51 4.01 4.46 1wd3A1 HIS 194 H 0.12 0.39 -0.26 -0.55 8.41 8.12 1wd3A1 HIS 194 HA -0.03 0.34 0.48 -0.75 4.63 4.66 1wd3A1 HIS 194 HB2 -0.05 0.06 -0.05 -0.04 3.26 3.19 1wd3A1 HIS 194 HB3 -0.04 -0.19 0.12 -0.04 3.20 3.05 1wd3A1 HIS 194 HD2 -0.07 0.18 -0.50 -0.04 6.97 6.53 1wd3A1 HIS 194 HE1 -0.03 -0.08 -0.00 -0.04 7.75 7.59 1wd3A1 MET 195 H 0.01 0.35 -0.51 -0.55 8.47 7.77 1wd3A1 MET 195 HA -0.02 0.12 0.45 -0.75 4.52 4.32 1wd3A1 MET 195 HB2 -0.03 -0.17 -0.52 -0.04 2.15 1.39 1wd3A1 MET 195 HB3 -0.05 0.14 -0.12 -0.04 2.03 1.95 1wd3A1 MET 195 HG2 -0.03 0.04 0.14 -0.04 2.63 2.74 1wd3A1 MET 195 HG3 -0.01 0.02 -0.34 -0.04 2.56 2.19 1wd3A1 MET 195 HE3 -0.07 0.06 -0.10 -0.04 2.10 1.95 1wd3A1 GLU 196 H -0.05 0.62 0.00 -0.55 8.60 8.64 1wd3A1 GLU 196 HA -0.05 0.11 0.42 -0.75 4.29 4.02 1wd3A1 GLU 196 HB2 -0.03 0.13 -0.09 -0.04 2.09 2.05 1wd3A1 GLU 196 HB3 -0.03 -0.07 0.11 -0.04 1.99 1.96 1wd3A1 GLU 196 HG2 0.01 -0.05 -0.17 -0.04 2.34 2.09 1wd3A1 GLU 196 HG3 -0.03 0.01 -0.02 -0.04 2.34 2.25 1wd3A1 ALA 197 H -0.03 0.39 0.19 -0.55 8.40 8.41 1wd3A1 ALA 197 HA -0.04 0.17 0.91 -0.75 4.34 4.62 1wd3A1 ALA 197 HB3 -0.06 -0.01 -0.33 -0.04 1.41 0.97 1wd3A1 ILE 198 H 0.04 0.63 0.31 -0.55 8.25 8.68 1wd3A1 ILE 198 HA 0.15 0.16 0.62 -0.75 4.18 4.35 1wd3A1 ILE 198 HB 0.18 0.01 0.19 -0.04 1.89 2.22 1wd3A1 ILE 198 HG12 0.17 -0.00 -0.07 -0.04 1.49 1.55 1wd3A1 ILE 198 HG13 0.13 -0.02 0.06 -0.04 1.21 1.34 1wd3A1 ILE 198 HG23 0.17 -0.00 -0.16 -0.04 0.93 0.90 1wd3A1 ILE 198 HD13 0.25 0.01 -0.13 -0.04 0.88 0.97 1wd3A1 TYR 199 H 0.25 0.57 0.39 -0.55 8.29 8.95 1wd3A1 TYR 199 HA 0.09 0.36 0.85 -0.75 4.56 5.10 1wd3A1 TYR 199 HB2 0.03 -0.08 -0.23 -0.04 3.06 2.74 1wd3A1 TYR 199 HB3 0.09 -0.04 -0.11 -0.04 2.98 2.88 1wd3A1 TYR 199 HD2 0.13 -0.01 -0.31 -0.04 7.15 6.92 1wd3A1 TYR 199 HE2 0.22 0.02 -0.16 -0.04 6.85 6.89 1wd3A1 LEU 200 H -0.48 0.49 0.19 -0.55 8.37 8.02 1wd3A1 LEU 200 HA -0.10 0.35 0.87 -0.75 4.35 4.72 1wd3A1 LEU 200 HB2 0.07 -0.03 -0.11 -0.04 1.64 1.52 1wd3A1 LEU 200 HB3 0.09 0.00 0.10 -0.04 1.64 1.79 1wd3A1 LEU 200 HG -0.16 0.03 -0.26 -0.04 1.64 1.21 1wd3A1 LEU 200 HD13 -0.04 0.04 -0.18 -0.04 0.93 0.71 1wd3A1 LEU 200 HD23 0.00 -0.01 -0.16 -0.04 0.89 0.68 1wd3A1 GLY 201 H -0.10 0.46 0.30 -0.55 8.43 8.55 1wd3A1 GLY 201 HA2 -0.14 0.08 0.41 -0.51 4.01 3.86 1wd3A1 GLY 201 HA3 -0.02 0.08 0.62 -0.51 4.01 4.18 1wd3A1 ASN 202 H 0.23 0.46 0.07 -0.55 8.53 8.74 1wd3A1 ASN 202 HA 0.04 0.24 1.05 -0.75 4.76 5.34 1wd3A1 ASN 202 HB2 -0.40 0.14 0.09 -0.04 2.88 2.67 1wd3A1 ASN 202 HB3 -0.39 -0.03 -0.07 -0.04 2.79 2.25 1wd3A1 ASN 202 HD21 0.07 -0.09 -0.03 -0.04 7.03 6.93 1wd3A1 ASN 202 HD22 0.05 0.11 0.03 -0.04 7.74 7.89 1wd3A1 SER 203 H 0.53 0.06 -0.21 -0.55 8.46 8.30 1wd3A1 SER 203 HA 0.20 0.12 0.55 -0.75 4.49 4.61 1wd3A1 SER 203 HB2 0.29 0.06 -0.20 -0.04 3.95 4.07 1wd3A1 SER 203 HB3 0.23 0.00 -0.06 -0.04 3.93 4.05 1wd3A1 THR 204 H 0.03 0.10 0.16 -0.55 8.28 8.02 1wd3A1 THR 204 HA 0.05 0.38 0.66 -0.75 4.39 4.72 1wd3A1 THR 204 HB -0.65 0.01 0.03 -0.04 4.32 3.67 1wd3A1 THR 204 HG23 0.01 0.06 -0.22 -0.04 1.22 1.03 1wd3A1 THR 205 H -0.13 -0.01 -0.01 -0.55 8.28 7.58 1wd3A1 THR 205 HA -0.38 0.10 0.37 -0.75 4.39 3.72 1wd3A1 THR 205 HB -1.42 -0.08 -0.03 -0.04 4.32 2.75 1wd3A1 THR 205 HG23 -1.18 0.01 -0.04 -0.04 1.22 -0.03 1wd3A1 TRP 206 H 0.08 0.03 -0.51 -0.55 7.97 7.02 1wd3A1 TRP 206 HA -0.10 0.22 0.79 -0.75 4.62 4.77 1wd3A1 TRP 206 HB2 -0.21 -0.05 0.17 -0.04 3.23 3.10 1wd3A1 TRP 206 HB3 -0.29 0.03 0.18 -0.04 3.23 3.10 1wd3A1 TRP 206 HD1 -0.16 0.15 -0.09 -0.04 7.22 7.08 1wd3A1 TRP 206 HE1 -0.07 0.05 -0.18 -0.04 10.20 9.96 1wd3A1 TRP 206 HE3 -0.17 0.07 -0.14 -0.04 7.59 7.31 1wd3A1 TRP 206 HZ2 -0.03 0.04 -0.10 -0.04 7.44 7.31 1wd3A1 TRP 206 HZ3 -0.09 -0.01 -0.12 -0.04 7.13 6.88 1wd3A1 TRP 206 HH2 -0.04 -0.01 -0.07 -0.04 7.19 7.03 1wd3A1 GLY 207 H 0.11 0.04 0.19 -0.55 8.43 8.23 1wd3A1 GLY 207 HA2 -0.02 0.15 0.72 -0.51 4.01 4.35 1wd3A1 GLY 207 HA3 -0.07 0.09 0.43 -0.51 4.01 3.95 1wd3A1 TYR 208 H -0.33 0.51 0.12 -0.55 8.29 8.04 1wd3A1 TYR 208 HA -0.70 0.04 0.28 -0.75 4.56 3.43 1wd3A1 TYR 208 HB2 -1.58 0.01 0.00 -0.04 3.06 1.45 1wd3A1 TYR 208 HB3 -0.31 0.20 -0.07 -0.04 2.98 2.75 1wd3A1 TYR 208 HD2 -0.21 0.20 -0.32 -0.04 7.15 6.78 1wd3A1 TYR 208 HE2 -0.11 -0.00 -0.06 -0.04 6.85 6.64 1wd3A1 GLY 209 H -3.22 0.10 -0.03 -0.55 8.43 4.74 1wd3A1 GLY 209 HA2 -0.58 0.22 0.90 -0.51 4.01 4.04 1wd3A1 GLY 209 HA3 -0.73 0.27 0.43 -0.51 4.01 3.46 1wd3A1 ALA 210 H 0.04 0.59 0.24 -0.55 8.40 8.72 1wd3A1 ALA 210 HA 0.36 0.08 0.63 -0.75 4.34 4.65 1wd3A1 ALA 210 HB3 0.13 -0.02 0.10 -0.04 1.41 1.58 1wd3A1 GLY 211 H 0.25 0.08 0.15 -0.55 8.43 8.37 1wd3A1 GLY 211 HA2 0.16 0.02 0.35 -0.51 4.01 4.03 1wd3A1 GLY 211 HA3 0.18 0.03 0.53 -0.51 4.01 4.25 1wd3A1 ASP 212 H 0.05 0.12 0.16 -0.55 8.40 8.18 1wd3A1 ASP 212 HA 0.11 0.14 0.58 -0.75 4.63 4.71 1wd3A1 ASP 212 HB2 -0.04 0.09 0.04 -0.04 2.71 2.76 1wd3A1 ASP 212 HB3 -0.02 -0.01 0.10 -0.04 2.70 2.73 1wd3A1 GLY 213 H -0.23 0.00 -0.19 -0.55 8.43 7.47 1wd3A1 GLY 213 HA2 -1.74 0.12 0.05 -0.51 4.01 1.93 1wd3A1 GLY 213 HA3 -1.66 0.10 0.45 -0.51 4.01 2.38 1wd3A1 PRO 214 HA -1.06 0.10 0.11 -0.51 4.44 3.07 1wd3A1 PRO 214 HB2 -0.56 -0.04 -0.02 -0.04 2.28 1.61 1wd3A1 PRO 214 HB3 -1.68 -0.06 -0.11 -0.04 2.02 0.12 1wd3A1 PRO 214 HG2 -0.45 0.17 0.02 -0.04 2.03 1.72 1wd3A1 PRO 214 HG3 -0.77 0.14 0.02 -0.04 2.03 1.37 1wd3A1 PRO 214 HD2 -0.45 0.05 0.11 -0.04 3.68 3.35 1wd3A1 PRO 214 HD3 -1.04 0.09 0.14 -0.04 3.65 2.79 1wd3A1 TRP 215 H -0.03 0.62 0.31 -0.55 7.97 8.31 1wd3A1 TRP 215 HA -0.00 0.26 0.98 -0.75 4.62 5.10 1wd3A1 TRP 215 HB2 0.16 -0.03 -0.09 -0.04 3.23 3.22 1wd3A1 TRP 215 HB3 0.08 0.12 -0.10 -0.04 3.23 3.28 1wd3A1 TRP 215 HD1 -0.02 0.24 -0.55 -0.04 7.22 6.85 1wd3A1 TRP 215 HE1 0.06 0.61 -0.40 -0.04 10.20 10.43 1wd3A1 TRP 215 HE3 0.19 0.07 0.03 -0.04 7.59 7.84 1wd3A1 TRP 215 HZ2 0.15 0.33 -0.46 -0.04 7.44 7.42 1wd3A1 TRP 215 HZ3 0.12 0.11 -0.42 -0.04 7.13 6.90 1wd3A1 TRP 215 HH2 0.05 0.03 -0.20 -0.04 7.19 7.02 1wd3A1 ILE 216 H 0.29 0.22 0.15 -0.55 8.25 8.36 1wd3A1 ILE 216 HA 0.23 0.29 0.88 -0.75 4.18 4.83 1wd3A1 ILE 216 HB 0.34 -0.02 0.16 -0.04 1.89 2.33 1wd3A1 ILE 216 HG12 0.17 0.01 0.01 -0.04 1.49 1.65 1wd3A1 ILE 216 HG13 0.19 -0.02 0.01 -0.04 1.21 1.35 1wd3A1 ILE 216 HG23 0.23 -0.00 -0.06 -0.04 0.93 1.06 1wd3A1 ILE 216 HD13 0.26 -0.01 0.05 -0.04 0.88 1.14 1wd3A1 MET 217 H 0.37 0.52 0.31 -0.55 8.47 9.13 1wd3A1 MET 217 HA 0.29 0.28 0.77 -0.75 4.52 5.10 1wd3A1 MET 217 HB2 0.28 -0.10 -0.24 -0.04 2.15 2.05 1wd3A1 MET 217 HB3 0.13 -0.07 -0.32 -0.04 2.03 1.73 1wd3A1 MET 217 HG2 0.21 0.13 -0.39 -0.04 2.63 2.54 1wd3A1 MET 217 HG3 0.44 0.00 -0.72 -0.04 2.56 2.24 1wd3A1 MET 217 HE3 0.29 0.07 -0.20 -0.04 2.10 2.22 1wd3A1 VAL 218 H 0.17 0.56 0.22 -0.55 8.24 8.64 1wd3A1 VAL 218 HA 0.11 0.34 1.05 -0.75 4.13 4.89 1wd3A1 VAL 218 HB -0.21 -0.03 0.06 -0.04 2.12 1.91 1wd3A1 VAL 218 HG13 -0.08 -0.00 -0.27 -0.04 0.97 0.59 1wd3A1 VAL 218 HG23 0.41 0.01 -0.19 -0.04 0.95 1.14 1wd3A1 ASP 219 H 0.01 0.78 0.18 -0.55 8.40 8.82 1wd3A1 ASP 219 HA -0.22 0.16 0.74 -0.75 4.63 4.56 1wd3A1 ASP 219 HB2 -0.05 0.06 -0.10 -0.04 2.71 2.58 1wd3A1 ASP 219 HB3 -0.06 -0.01 0.07 -0.04 2.70 2.66 1wd3A1 MET 220 H -0.16 0.54 0.18 -0.55 8.47 8.48 1wd3A1 MET 220 HA -0.03 0.42 0.63 -0.75 4.52 4.78 1wd3A1 MET 220 HB2 -0.00 0.03 0.03 -0.04 2.15 2.17 1wd3A1 MET 220 HB3 0.15 -0.02 0.21 -0.04 2.03 2.34 1wd3A1 MET 220 HG2 -0.19 0.07 -0.09 -0.04 2.63 2.37 1wd3A1 MET 220 HG3 -0.24 -0.03 -0.30 -0.04 2.56 1.95 1wd3A1 MET 220 HE3 -1.82 -0.01 -0.09 -0.04 2.10 0.14 1wd3A1 GLU 221 H -0.15 -0.00 -0.29 -0.55 8.60 7.61 1wd3A1 GLU 221 HA -0.15 -0.11 0.25 -0.75 4.29 3.52 1wd3A1 GLU 221 HB2 -0.00 -0.01 -0.33 -0.04 2.09 1.70 1wd3A1 GLU 221 HB3 0.04 0.19 0.31 -0.04 1.99 2.49 1wd3A1 GLU 221 HG2 -0.00 0.12 -0.17 -0.04 2.34 2.25 1wd3A1 GLU 221 HG3 -0.03 -0.01 -0.43 -0.04 2.34 1.83 1wd3A1 ASN 222 H -0.23 0.07 0.02 -0.55 8.53 7.85 1wd3A1 ASN 222 HA -0.14 0.01 0.25 -0.75 4.76 4.13 1wd3A1 ASN 222 HB2 0.02 0.21 -0.20 -0.04 2.88 2.88 1wd3A1 ASN 222 HB3 0.04 0.05 0.19 -0.04 2.79 3.03 1wd3A1 ASN 222 HD21 -0.01 0.03 -0.06 -0.04 7.03 6.96 1wd3A1 ASN 222 HD22 -0.00 0.04 -0.04 -0.04 7.74 7.70 1wd3A1 ASN 223 H -0.63 -0.08 -0.56 -0.55 8.53 6.71 1wd3A1 ASN 223 HA -0.85 0.00 0.28 -0.75 4.76 3.44 1wd3A1 ASN 223 HB2 -0.36 0.10 -0.48 -0.04 2.88 2.10 1wd3A1 ASN 223 HB3 -1.63 0.00 -0.29 -0.04 2.79 0.83 1wd3A1 ASN 223 HD21 -0.08 0.01 0.05 -0.04 7.03 6.96 1wd3A1 ASN 223 HD22 -0.20 -0.19 0.10 -0.04 7.74 7.41 1wd3A1 LEU 224 H -0.43 0.13 0.09 -0.55 8.37 7.61 1wd3A1 LEU 224 HA -0.35 0.17 0.60 -0.75 4.35 4.02 1wd3A1 LEU 224 HB2 -0.12 -0.08 0.06 -0.04 1.64 1.46 1wd3A1 LEU 224 HB3 -0.25 0.12 -0.19 -0.04 1.64 1.27 1wd3A1 LEU 224 HG -0.70 -0.11 -0.19 -0.04 1.64 0.59 1wd3A1 LEU 224 HD13 -0.74 0.02 -0.18 -0.04 0.93 -0.02 1wd3A1 LEU 224 HD23 -0.40 0.01 -0.21 -0.04 0.89 0.25 1wd3A1 PHE 225 H -0.09 0.73 0.16 -0.55 8.34 8.58 1wd3A1 PHE 225 HA -0.10 0.17 1.01 -0.75 4.62 4.95 1wd3A1 PHE 225 HB2 -0.53 0.03 0.11 -0.04 3.15 2.72 1wd3A1 PHE 225 HB3 -0.12 0.13 -0.04 -0.04 3.06 2.99 1wd3A1 PHE 225 HD2 -0.37 0.11 -0.14 -0.04 7.28 6.83 1wd3A1 PHE 225 HE2 -0.78 -0.02 -0.22 -0.04 7.38 6.31 1wd3A1 PHE 225 HZ -0.63 0.00 -0.14 -0.04 7.32 6.51 1wd3A1 SER 226 H 0.09 0.29 0.13 -0.55 8.46 8.42 1wd3A1 SER 226 HA 0.16 0.19 0.71 -0.75 4.49 4.80 1wd3A1 SER 226 HB2 -0.15 0.04 -0.02 -0.04 3.95 3.79 1wd3A1 SER 226 HB3 -0.10 -0.07 -0.26 -0.04 3.93 3.45 1wd3A1 GLY 227 H 0.23 0.20 -0.04 -0.55 8.43 8.28 1wd3A1 GLY 227 HA2 -0.44 0.10 0.25 -0.51 4.01 3.41 1wd3A1 GLY 227 HA3 -0.06 -0.00 0.35 -0.51 4.01 3.79 1wd3A1 ALA 228 H -0.06 0.11 0.08 -0.55 8.40 7.99 1wd3A1 ALA 228 HA -0.00 0.14 0.29 -0.75 4.34 4.02 1wd3A1 ALA 228 HB3 0.13 -0.00 0.03 -0.04 1.41 1.53 1wd3A1 ASP 229 H 0.07 0.01 -0.20 -0.55 8.40 7.74 1wd3A1 ASP 229 HA 0.30 0.11 0.71 -0.75 4.63 4.99 1wd3A1 ASP 229 HB2 0.06 0.09 -0.07 -0.04 2.71 2.75 1wd3A1 ASP 229 HB3 0.15 0.09 0.01 -0.04 2.70 2.91 1wd3A1 GLU 230 H 0.35 0.08 0.09 -0.55 8.60 8.57 1wd3A1 GLU 230 HA 0.04 0.04 0.43 -0.75 4.29 4.04 1wd3A1 GLU 230 HB2 -0.26 -0.03 0.11 -0.04 2.09 1.87 1wd3A1 GLU 230 HB3 -0.12 0.04 -0.06 -0.04 1.99 1.80 1wd3A1 GLU 230 HG2 -0.34 -0.03 0.00 -0.04 2.34 1.94 1wd3A1 GLU 230 HG3 -0.24 0.01 -0.06 -0.04 2.34 2.01 1wd3A1 GLY 231 H -0.07 0.03 -0.04 -0.55 8.43 7.81 1wd3A1 GLY 231 HA2 0.04 0.44 0.24 -0.51 4.01 4.21 1wd3A1 GLY 231 HA3 0.01 0.06 0.60 -0.51 4.01 4.17 1wd3A1 TYR 232 H -0.09 0.10 0.13 -0.55 8.29 7.88 1wd3A1 TYR 232 HA -1.01 0.24 0.53 -0.75 4.56 3.57 1wd3A1 TYR 232 HB2 -0.87 0.02 0.06 -0.04 3.06 2.24 1wd3A1 TYR 232 HB3 -0.27 -0.04 0.08 -0.04 2.98 2.71 1wd3A1 TYR 232 HD2 -0.60 0.06 -0.16 -0.04 7.15 6.41 1wd3A1 TYR 232 HE2 -0.07 0.07 -0.24 -0.04 6.85 6.58 1wd3A1 ASN 233 H -0.92 0.59 0.20 -0.55 8.53 7.86 1wd3A1 ASN 233 HA -0.44 0.04 0.65 -0.75 4.76 4.26 1wd3A1 ASN 233 HB2 -0.25 0.04 -0.14 -0.04 2.88 2.49 1wd3A1 ASN 233 HB3 -0.17 -0.04 -0.07 -0.04 2.79 2.47 1wd3A1 ASN 233 HD21 0.04 0.64 -0.27 -0.04 7.03 7.40 1wd3A1 ASN 233 HD22 -0.09 -0.11 -0.26 -0.04 7.74 7.25 1wd3A1 SER 234 H -0.57 0.17 0.06 -0.55 8.46 7.57 1wd3A1 SER 234 HA -0.39 0.08 0.33 -0.75 4.49 3.76 1wd3A1 SER 234 HB2 -0.02 0.03 0.05 -0.04 3.95 3.98 1wd3A1 SER 234 HB3 -0.04 0.01 0.08 -0.04 3.93 3.94 1wd3A1 GLY 235 H -0.15 -0.01 -0.31 -0.55 8.43 7.41 1wd3A1 GLY 235 HA2 -0.03 0.03 0.41 -0.51 4.01 3.91 1wd3A1 GLY 235 HA3 -0.01 0.04 0.35 -0.51 4.01 3.87 1wd3A1 ASP 236 H -0.15 0.30 -0.28 -0.55 8.40 7.72 1wd3A1 ASP 236 HA -0.11 0.15 0.84 -0.75 4.63 4.75 1wd3A1 ASP 236 HB2 -0.03 0.28 0.19 -0.04 2.71 3.11 1wd3A1 ASP 236 HB3 -0.15 -0.14 0.22 -0.04 2.70 2.59 1wd3A1 PRO 237 HA 0.07 0.02 0.61 -0.51 4.44 4.62 1wd3A1 PRO 237 HB2 -0.09 0.10 0.06 -0.04 2.28 2.31 1wd3A1 PRO 237 HB3 -0.10 0.00 0.08 -0.04 2.02 1.97 1wd3A1 PRO 237 HG2 -0.71 -0.00 -0.05 -0.04 2.03 1.23 1wd3A1 PRO 237 HG3 -0.53 0.00 0.05 -0.04 2.03 1.52 1wd3A1 PRO 237 HD2 -1.24 0.01 0.29 -0.04 3.68 2.70 1wd3A1 PRO 237 HD3 -0.41 0.41 0.27 -0.04 3.65 3.88 1wd3A1 SER 238 H 0.10 0.04 0.15 -0.55 8.46 8.21 1wd3A1 SER 238 HA -0.23 0.24 0.48 -0.75 4.49 4.22 1wd3A1 SER 238 HB2 -0.06 -0.08 0.09 -0.04 3.95 3.85 1wd3A1 SER 238 HB3 -0.24 0.18 -0.11 -0.04 3.93 3.72 1wd3A1 ILE 239 H -0.24 0.68 0.12 -0.55 8.25 8.26 1wd3A1 ILE 239 HA -0.25 0.04 0.72 -0.75 4.18 3.94 1wd3A1 ILE 239 HB 0.04 0.09 -0.14 -0.04 1.89 1.84 1wd3A1 ILE 239 HG12 0.04 -0.07 -0.17 -0.04 1.49 1.26 1wd3A1 ILE 239 HG13 -0.15 -0.04 -0.00 -0.04 1.21 0.98 1wd3A1 ILE 239 HG23 0.04 0.02 0.04 -0.04 0.93 0.98 1wd3A1 ILE 239 HD13 0.34 0.02 -0.07 -0.04 0.88 1.12 1wd3A1 SER 240 H -0.42 0.11 -0.02 -0.55 8.46 7.58 1wd3A1 SER 240 HA -0.15 0.39 0.96 -0.75 4.49 4.93 1wd3A1 SER 240 HB2 -0.07 0.01 0.10 -0.04 3.95 3.95 1wd3A1 SER 240 HB3 -0.17 0.13 -0.07 -0.04 3.93 3.78 1wd3A1 TYR 241 H -0.30 0.06 -0.13 -0.55 8.29 7.36 1wd3A1 TYR 241 HA 0.01 0.07 0.38 -0.75 4.56 4.27 1wd3A1 TYR 241 HB2 0.05 0.05 -0.08 -0.04 3.06 3.03 1wd3A1 TYR 241 HB3 0.06 -0.04 0.09 -0.04 2.98 3.04 1wd3A1 TYR 241 HD2 0.05 0.05 -0.04 -0.04 7.15 7.16 1wd3A1 TYR 241 HE2 0.06 0.04 -0.04 -0.04 6.85 6.87 1wd3A1 ARG 242 H 0.11 0.15 0.16 -0.55 8.46 8.33 1wd3A1 ARG 242 HA -0.09 0.05 0.37 -0.75 4.34 3.91 1wd3A1 ARG 242 HB2 -0.05 0.04 0.14 -0.04 1.90 2.00 1wd3A1 ARG 242 HB3 -0.08 -0.02 0.09 -0.04 1.80 1.75 1wd3A1 ARG 242 HG2 -0.19 0.01 0.01 -0.04 1.67 1.45 1wd3A1 ARG 242 HG3 -1.04 0.02 -0.14 -0.04 1.67 0.46 1wd3A1 ARG 242 HD2 -0.17 -0.09 0.14 -0.04 3.22 3.07 1wd3A1 ARG 242 HD3 -0.07 0.03 0.04 -0.04 3.22 3.18 1wd3A1 PHE 243 H 0.14 0.05 -0.27 -0.55 8.34 7.71 1wd3A1 PHE 243 HA 0.03 0.42 0.92 -0.75 4.62 5.22 1wd3A1 PHE 243 HB2 -0.04 -0.12 0.05 -0.04 3.15 2.99 1wd3A1 PHE 243 HB3 -0.19 0.03 -0.08 -0.04 3.06 2.78 1wd3A1 PHE 243 HD2 -0.24 -0.01 -0.13 -0.04 7.28 6.85 1wd3A1 PHE 243 HE2 -0.37 -0.04 -0.21 -0.04 7.38 6.72 1wd3A1 PHE 243 HZ 0.00 0.04 -0.42 -0.04 7.32 6.90 1wd3A1 VAL 244 H 0.14 0.81 0.26 -0.55 8.24 8.90 1wd3A1 VAL 244 HA 0.18 0.18 1.17 -0.75 4.13 4.91 1wd3A1 VAL 244 HB 0.11 -0.04 -0.05 -0.04 2.12 2.10 1wd3A1 VAL 244 HG13 0.16 0.01 -0.23 -0.04 0.97 0.87 1wd3A1 VAL 244 HG23 0.15 0.04 -0.19 -0.04 0.95 0.91 1wd3A1 THR 245 H 0.11 0.62 0.28 -0.55 8.28 8.74 1wd3A1 THR 245 HA 0.11 0.24 1.00 -0.75 4.39 4.99 1wd3A1 THR 245 HB 0.03 -0.06 0.03 -0.04 4.32 4.28 1wd3A1 THR 245 HG23 0.02 -0.00 -0.22 -0.04 1.22 0.97 1wd3A1 ALA 246 H 0.18 0.66 0.36 -0.55 8.40 9.05 1wd3A1 ALA 246 HA 0.15 0.21 1.08 -0.75 4.34 5.02 1wd3A1 ALA 246 HB3 0.17 -0.01 0.08 -0.04 1.41 1.61 1wd3A1 ALA 247 H 0.11 0.80 0.39 -0.55 8.40 9.14 1wd3A1 ALA 247 HA 0.21 0.26 1.24 -0.75 4.34 5.30 1wd3A1 ALA 247 HB3 0.08 -0.02 0.02 -0.04 1.41 1.45 1wd3A1 VAL 248 H 0.14 0.62 0.38 -0.55 8.24 8.84 1wd3A1 VAL 248 HA 0.15 0.33 1.08 -0.75 4.13 4.93 1wd3A1 VAL 248 HB 0.14 -0.06 0.01 -0.04 2.12 2.17 1wd3A1 VAL 248 HG13 0.20 0.02 -0.17 -0.04 0.97 0.98 1wd3A1 VAL 248 HG23 0.21 -0.01 -0.16 -0.04 0.95 0.95 1wd3A1 LYS 249 H 0.16 0.43 0.38 -0.55 8.42 8.84 1wd3A1 LYS 249 HA 0.02 0.22 0.90 -0.75 4.32 4.71 1wd3A1 LYS 249 HB2 -0.62 0.05 0.10 -0.04 1.87 1.36 1wd3A1 LYS 249 HB3 -0.21 -0.02 0.07 -0.04 1.79 1.59 1wd3A1 LYS 249 HG2 -0.10 -0.05 -0.09 -0.04 1.46 1.18 1wd3A1 LYS 249 HG3 -0.36 -0.06 -0.14 -0.04 1.46 0.87 1wd3A1 LYS 249 HD2 -1.03 0.11 -0.14 -0.04 1.69 0.59 1wd3A1 LYS 249 HD3 -0.26 -0.04 -0.16 -0.04 1.68 1.17 1wd3A1 LYS 249 HE2 -0.09 -0.05 -0.17 -0.04 2.99 2.64 1wd3A1 LYS 249 HE3 -0.10 -0.04 -0.15 -0.04 2.99 2.66 1wd3A1 GLY 250 H 0.18 0.70 0.41 -0.55 8.43 9.17 1wd3A1 GLY 250 HA2 0.47 0.18 0.99 -0.51 4.01 5.13 1wd3A1 GLY 250 HA3 0.22 0.02 0.41 -0.51 4.01 4.15 1wd3A1 GLY 251 H 0.20 0.86 0.32 -0.55 8.43 9.26 1wd3A1 GLY 251 HA2 0.09 0.17 0.69 -0.51 4.01 4.45 1wd3A1 GLY 251 HA3 -0.06 -0.04 0.32 -0.51 4.01 3.72 1wd3A1 ALA 252 H -0.03 0.10 0.15 -0.55 8.40 8.07 1wd3A1 ALA 252 HA 0.00 0.02 0.52 -0.75 4.34 4.14 1wd3A1 ALA 252 HB3 -0.02 0.01 0.15 -0.04 1.41 1.52 1wd3A1 ASP 253 H 0.03 0.16 0.37 -0.55 8.40 8.41 1wd3A1 ASP 253 HA 0.07 0.01 0.43 -0.75 4.63 4.39 1wd3A1 ASP 253 HB2 0.02 -0.04 -0.01 -0.04 2.71 2.64 1wd3A1 ASP 253 HB3 0.01 0.14 0.13 -0.04 2.70 2.94 1wd3A1 LYS 254 H 0.12 0.48 -0.16 -0.55 8.42 8.31 1wd3A1 LYS 254 HA 0.15 0.34 0.56 -0.75 4.32 4.61 1wd3A1 LYS 254 HB2 -0.07 -0.02 -0.03 -0.04 1.87 1.71 1wd3A1 LYS 254 HB3 -0.07 0.14 -0.32 -0.04 1.79 1.50 1wd3A1 LYS 254 HG2 -0.17 -0.10 -0.45 -0.04 1.46 0.70 1wd3A1 LYS 254 HG3 -0.37 -0.06 -0.35 -0.04 1.46 0.65 1wd3A1 LYS 254 HD2 -0.87 -0.06 -0.13 -0.04 1.69 0.58 1wd3A1 LYS 254 HD3 -0.54 0.01 -0.15 -0.04 1.68 0.96 1wd3A1 LYS 254 HE2 -0.20 -0.04 -0.06 -0.04 2.99 2.64 1wd3A1 LYS 254 HE3 -0.15 0.07 -0.13 -0.04 2.99 2.75 1wd3A1 TRP 255 H 0.11 0.55 0.31 -0.55 7.97 8.40 1wd3A1 TRP 255 HA 0.30 0.15 0.56 -0.75 4.62 4.88 1wd3A1 TRP 255 HB2 0.13 0.07 0.22 -0.04 3.23 3.61 1wd3A1 TRP 255 HB3 0.10 0.05 0.05 -0.04 3.23 3.39 1wd3A1 TRP 255 HD1 0.06 -0.12 -0.55 -0.04 7.22 6.56 1wd3A1 TRP 255 HE1 -0.16 0.20 -0.13 -0.04 10.20 10.06 1wd3A1 TRP 255 HE3 0.10 0.07 -0.21 -0.04 7.59 7.50 1wd3A1 TRP 255 HZ2 -0.78 0.11 -0.46 -0.04 7.44 6.26 1wd3A1 TRP 255 HZ3 0.03 0.02 -0.24 -0.04 7.13 6.90 1wd3A1 TRP 255 HH2 -0.29 -0.09 -0.39 -0.04 7.19 6.37 1wd3A1 ALA 256 H 0.40 0.52 0.37 -0.55 8.40 9.15 1wd3A1 ALA 256 HA -0.12 0.13 0.53 -0.75 4.34 4.12 1wd3A1 ALA 256 HB3 0.00 -0.00 0.01 -0.04 1.41 1.38 1wd3A1 ILE 257 H 0.03 0.53 0.35 -0.55 8.25 8.60 1wd3A1 ILE 257 HA 0.18 0.22 0.99 -0.75 4.18 4.83 1wd3A1 ILE 257 HB 0.23 -0.10 0.11 -0.04 1.89 2.09 1wd3A1 ILE 257 HG12 0.38 0.02 -0.18 -0.04 1.49 1.67 1wd3A1 ILE 257 HG13 0.43 -0.10 -0.39 -0.04 1.21 1.11 1wd3A1 ILE 257 HG23 0.31 0.03 -0.14 -0.04 0.93 1.09 1wd3A1 ILE 257 HD13 0.39 0.09 -0.11 -0.04 0.88 1.21 1wd3A1 ARG 258 H 0.05 0.75 0.41 -0.55 8.46 9.12 1wd3A1 ARG 258 HA -0.31 0.24 1.11 -0.75 4.34 4.63 1wd3A1 ARG 258 HB2 -0.04 -0.02 0.08 -0.04 1.90 1.88 1wd3A1 ARG 258 HB3 -0.12 -0.03 -0.07 -0.04 1.80 1.55 1wd3A1 ARG 258 HG2 -0.10 0.01 -0.12 -0.04 1.67 1.43 1wd3A1 ARG 258 HG3 -0.04 -0.03 -0.39 -0.04 1.67 1.17 1wd3A1 ARG 258 HD2 -0.05 -0.01 -0.14 -0.04 3.22 2.98 1wd3A1 ARG 258 HD3 -0.04 -0.01 -0.14 -0.04 3.22 2.98 1wd3A1 GLY 259 H -0.61 0.55 0.44 -0.55 8.43 8.26 1wd3A1 GLY 259 HA2 0.04 0.36 1.18 -0.51 4.01 5.08 1wd3A1 GLY 259 HA3 0.11 0.01 0.43 -0.51 4.01 4.04 1wd3A1 ALA 260 H 0.12 0.47 0.40 -0.55 8.40 8.84 1wd3A1 ALA 260 HA 0.11 0.12 0.61 -0.75 4.34 4.43 1wd3A1 ALA 260 HB3 -0.02 0.02 -0.22 -0.04 1.41 1.16 1wd3A1 ASN 261 H -0.13 0.32 0.18 -0.55 8.53 8.36 1wd3A1 ASN 261 HA -0.19 0.10 0.80 -0.75 4.76 4.71 1wd3A1 ASN 261 HB2 -1.39 -0.01 0.20 -0.04 2.88 1.63 1wd3A1 ASN 261 HB3 -0.36 0.36 0.34 -0.04 2.79 3.08 1wd3A1 ASN 261 HD21 -0.17 0.01 0.02 -0.04 7.03 6.85 1wd3A1 ASN 261 HD22 -0.52 0.05 0.05 -0.04 7.74 7.28 1wd3A1 ALA 262 H 0.05 0.62 0.20 -0.55 8.40 8.73 1wd3A1 ALA 262 HA -0.03 0.08 0.22 -0.75 4.34 3.86 1wd3A1 ALA 262 HB3 -0.02 -0.02 -0.26 -0.04 1.41 1.07 1wd3A1 ALA 263 H -0.03 -0.02 -0.43 -0.55 8.40 7.38 1wd3A1 ALA 263 HA -0.04 0.21 0.78 -0.75 4.34 4.54 1wd3A1 ALA 263 HB3 0.03 -0.01 0.07 -0.04 1.41 1.46 1wd3A1 SER 264 H -0.09 0.40 -0.21 -0.55 8.46 8.01 1wd3A1 SER 264 HA -0.05 0.07 0.46 -0.75 4.49 4.21 1wd3A1 SER 264 HB2 -0.05 0.23 -0.06 -0.04 3.95 4.04 1wd3A1 SER 264 HB3 -0.09 -0.12 -0.11 -0.04 3.93 3.57 1wd3A1 GLY 265 H -0.05 0.11 0.12 -0.55 8.43 8.07 1wd3A1 GLY 265 HA2 -0.04 -0.01 0.36 -0.51 4.01 3.81 1wd3A1 GLY 265 HA3 -0.05 0.10 0.61 -0.51 4.01 4.16 1wd3A1 SER 266 H -0.03 0.09 0.18 -0.55 8.46 8.15 1wd3A1 SER 266 HA -0.05 0.17 0.74 -0.75 4.49 4.60 1wd3A1 SER 266 HB2 -0.04 0.04 0.12 -0.04 3.95 4.03 1wd3A1 SER 266 HB3 -0.03 -0.03 0.04 -0.04 3.93 3.87 1wd3A1 LEU 267 H -0.05 0.08 0.13 -0.55 8.37 7.98 1wd3A1 LEU 267 HA -0.06 0.24 0.50 -0.75 4.35 4.28 1wd3A1 LEU 267 HB2 -0.07 -0.06 0.02 -0.04 1.64 1.49 1wd3A1 LEU 267 HB3 -0.09 0.01 -0.14 -0.04 1.64 1.38 1wd3A1 LEU 267 HG -0.06 -0.00 -0.15 -0.04 1.64 1.38 1wd3A1 LEU 267 HD13 -0.07 -0.01 -0.22 -0.04 0.93 0.59 1wd3A1 LEU 267 HD23 -0.03 -0.00 -0.37 -0.04 0.89 0.44 1wd3A1 SER 268 H -0.18 0.69 0.43 -0.55 8.46 8.86 1wd3A1 SER 268 HA -0.07 0.12 0.90 -0.75 4.49 4.69 1wd3A1 SER 268 HB2 -0.06 0.02 0.16 -0.04 3.95 4.03 1wd3A1 SER 268 HB3 0.06 0.04 0.05 -0.04 3.93 4.04 1wd3A1 THR 269 H -0.08 0.15 0.16 -0.55 8.28 7.96 1wd3A1 THR 269 HA -0.19 0.15 0.92 -0.75 4.39 4.52 1wd3A1 THR 269 HB -0.06 -0.01 0.17 -0.04 4.32 4.38 1wd3A1 THR 269 HG23 -0.10 0.01 -0.18 -0.04 1.22 0.91 1wd3A1 TYR 270 H -0.11 0.57 0.46 -0.55 8.29 8.66 1wd3A1 TYR 270 HA 0.02 0.20 0.81 -0.75 4.56 4.83 1wd3A1 TYR 270 HB2 0.09 -0.03 0.08 -0.04 3.06 3.16 1wd3A1 TYR 270 HB3 0.08 0.04 0.15 -0.04 2.98 3.21 1wd3A1 TYR 270 HD2 0.09 0.05 -0.11 -0.04 7.15 7.13 1wd3A1 TYR 270 HE2 0.09 -0.05 -0.02 -0.04 6.85 6.83 1wd3A1 TYR 271 H 0.04 0.35 0.26 -0.55 8.29 8.38 1wd3A1 TYR 271 HA -0.15 0.11 0.46 -0.75 4.56 4.23 1wd3A1 TYR 271 HB2 -0.17 0.21 -0.13 -0.04 3.06 2.93 1wd3A1 TYR 271 HB3 -0.39 -0.10 -0.09 -0.04 2.98 2.36 1wd3A1 TYR 271 HD2 -0.96 0.01 -0.20 -0.04 7.15 5.96 1wd3A1 TYR 271 HE2 -0.93 0.04 -0.16 -0.04 6.85 5.76 1wd3A1 SER 272 H -1.29 0.25 0.03 -0.55 8.46 6.91 1wd3A1 SER 272 HA -0.47 0.28 0.73 -0.75 4.49 4.28 1wd3A1 SER 272 HB2 -0.21 0.03 -0.07 -0.04 3.95 3.67 1wd3A1 SER 272 HB3 -0.28 -0.03 0.08 -0.04 3.93 3.66 1wd3A1 GLY 273 H -0.47 0.56 0.31 -0.55 8.43 8.28 1wd3A1 GLY 273 HA2 -0.21 0.03 0.37 -0.51 4.01 3.69 1wd3A1 GLY 273 HA3 -0.36 0.04 0.54 -0.51 4.01 3.73 1wd3A1 ALA 274 H 0.03 0.05 0.15 -0.55 8.40 8.08 1wd3A1 ALA 274 HA 0.13 0.38 0.39 -0.75 4.34 4.48 1wd3A1 ALA 274 HB3 0.07 -0.02 0.12 -0.04 1.41 1.53 1wd3A1 ARG 275 H 0.18 0.04 -0.02 -0.55 8.46 8.10 1wd3A1 ARG 275 HA 0.27 0.09 0.30 -0.75 4.34 4.25 1wd3A1 ARG 275 HB2 0.07 -0.09 -0.05 -0.04 1.90 1.79 1wd3A1 ARG 275 HB3 -0.02 0.13 -0.04 -0.04 1.80 1.82 1wd3A1 ARG 275 HG2 0.15 -0.22 0.02 -0.04 1.67 1.59 1wd3A1 ARG 275 HG3 0.05 -0.00 0.15 -0.04 1.67 1.83 1wd3A1 ARG 275 HD2 -0.10 0.18 0.12 -0.04 3.22 3.38 1wd3A1 ARG 275 HD3 -0.24 -0.03 -0.02 -0.04 3.22 2.89 1wd3A1 PRO 276 HA -0.05 0.15 0.49 -0.51 4.44 4.53 1wd3A1 PRO 276 HB2 -0.49 -0.09 0.01 -0.04 2.28 1.66 1wd3A1 PRO 276 HB3 -0.29 0.14 0.01 -0.04 2.02 1.84 1wd3A1 PRO 276 HG2 -2.95 -0.04 -0.02 -0.04 2.03 -1.02 1wd3A1 PRO 276 HG3 -0.82 0.14 0.01 -0.04 2.03 1.32 1wd3A1 PRO 276 HD2 -0.71 0.07 0.14 -0.04 3.68 3.15 1wd3A1 PRO 276 HD3 -0.64 0.12 0.11 -0.04 3.65 3.20 1wd3A1 ASP 277 H -0.15 0.14 0.11 -0.55 8.40 7.96 1wd3A1 ASP 277 HA -0.05 0.14 0.50 -0.75 4.63 4.46 1wd3A1 ASP 277 HB2 -0.09 0.04 0.10 -0.04 2.71 2.72 1wd3A1 ASP 277 HB3 -0.25 -0.04 0.21 -0.04 2.70 2.58 1wd3A1 TYR 278 H 0.21 0.65 0.02 -0.55 8.29 8.62 1wd3A1 TYR 278 HA 0.10 0.11 0.73 -0.75 4.56 4.74 1wd3A1 TYR 278 HB2 0.47 0.03 -0.12 -0.04 3.06 3.39 1wd3A1 TYR 278 HB3 0.22 -0.00 0.02 -0.04 2.98 3.18 1wd3A1 TYR 278 HD2 0.09 0.00 -0.16 -0.04 7.15 7.04 1wd3A1 TYR 278 HE2 0.10 0.07 0.00 -0.04 6.85 6.98 1wd3A1 SER 279 H 0.16 0.11 0.11 -0.55 8.46 8.29 1wd3A1 SER 279 HA 0.02 0.03 0.41 -0.75 4.49 4.20 1wd3A1 SER 279 HB2 0.03 -0.01 0.12 -0.04 3.95 4.06 1wd3A1 SER 279 HB3 -0.00 0.05 0.02 -0.04 3.93 3.95 1wd3A1 GLY 280 H -0.05 0.14 0.15 -0.55 8.43 8.12 1wd3A1 GLY 280 HA2 -0.13 0.06 0.28 -0.51 4.01 3.71 1wd3A1 GLY 280 HA3 -0.30 0.13 0.58 -0.51 4.01 3.91 1wd3A1 TYR 281 H -0.04 0.34 -0.15 -0.55 8.29 7.88 1wd3A1 TYR 281 HA -0.05 0.17 0.78 -0.75 4.56 4.70 1wd3A1 TYR 281 HB2 -0.03 0.20 0.04 -0.04 3.06 3.23 1wd3A1 TYR 281 HB3 -0.15 -0.07 0.10 -0.04 2.98 2.82 1wd3A1 TYR 281 HD2 0.06 0.03 -0.07 -0.04 7.15 7.14 1wd3A1 TYR 281 HE2 0.09 0.04 -0.10 -0.04 6.85 6.85 1wd3A1 ASN 282 H 0.02 0.09 -0.18 -0.55 8.53 7.91 1wd3A1 ASN 282 HA 0.01 -0.02 0.53 -0.75 4.76 4.53 1wd3A1 ASN 282 HB2 0.05 0.05 -0.18 -0.04 2.88 2.76 1wd3A1 ASN 282 HB3 0.03 -0.00 0.06 -0.04 2.79 2.84 1wd3A1 ASN 282 HD21 0.01 -0.01 -0.04 -0.04 7.03 6.96 1wd3A1 ASN 282 HD22 0.01 0.01 -0.04 -0.04 7.74 7.68 1wd3A1 PRO 283 HA -0.00 -0.00 0.36 -0.51 4.44 4.28 1wd3A1 PRO 283 HB2 -0.02 0.12 0.03 -0.04 2.28 2.37 1wd3A1 PRO 283 HB3 -0.01 -0.03 0.12 -0.04 2.02 2.05 1wd3A1 PRO 283 HG2 -0.03 0.09 -0.05 -0.04 2.03 2.00 1wd3A1 PRO 283 HG3 -0.02 0.00 0.06 -0.04 2.03 2.03 1wd3A1 PRO 283 HD2 -0.02 0.10 0.38 -0.04 3.68 4.11 1wd3A1 PRO 283 HD3 -0.01 0.05 0.16 -0.04 3.65 3.81 1wd3A1 MET 284 H -0.02 0.03 0.08 -0.55 8.47 8.01 1wd3A1 MET 284 HA -0.06 0.21 0.54 -0.75 4.52 4.45 1wd3A1 MET 284 HB2 -0.03 -0.01 0.10 -0.04 2.15 2.17 1wd3A1 MET 284 HB3 -0.05 0.07 0.14 -0.04 2.03 2.15 1wd3A1 MET 284 HG2 -0.00 -0.04 0.08 -0.04 2.63 2.64 1wd3A1 MET 284 HG3 -0.01 -0.01 0.06 -0.04 2.56 2.55 1wd3A1 MET 284 HE3 -0.02 -0.02 0.11 -0.04 2.10 2.13 1wd3A1 SER 285 H -0.20 0.65 0.13 -0.55 8.46 8.49 1wd3A1 SER 285 HA -0.17 0.02 0.76 -0.75 4.49 4.34 1wd3A1 SER 285 HB2 -1.05 0.03 -0.10 -0.04 3.95 2.79 1wd3A1 SER 285 HB3 -0.52 -0.07 0.08 -0.04 3.93 3.38 1wd3A1 LYS 286 H -0.10 0.54 -0.05 -0.55 8.42 8.26 1wd3A1 LYS 286 HA -0.07 0.00 0.26 -0.75 4.32 3.76 1wd3A1 LYS 286 HB2 -0.04 -0.10 -0.28 -0.04 1.87 1.41 1wd3A1 LYS 286 HB3 -0.04 -0.03 -0.11 -0.04 1.79 1.58 1wd3A1 LYS 286 HG2 -0.04 -0.06 -0.21 -0.04 1.46 1.11 1wd3A1 LYS 286 HG3 -0.05 0.05 -0.04 -0.04 1.46 1.38 1wd3A1 LYS 286 HD2 -0.01 0.03 -0.35 -0.04 1.69 1.33 1wd3A1 LYS 286 HD3 -0.01 -0.07 -0.17 -0.04 1.68 1.39 1wd3A1 LYS 286 HE2 -0.00 -0.07 -0.08 -0.04 2.99 2.79 1wd3A1 LYS 286 HE3 -0.01 -0.03 -0.08 -0.04 2.99 2.83 1wd3A1 GLU 287 H -0.02 0.11 0.11 -0.55 8.60 8.25 1wd3A1 GLU 287 HA -0.00 0.19 0.95 -0.75 4.29 4.67 1wd3A1 GLU 287 HB2 0.01 0.12 0.21 -0.04 2.09 2.39 1wd3A1 GLU 287 HB3 0.02 -0.07 0.23 -0.04 1.99 2.12 1wd3A1 GLU 287 HG2 0.08 0.12 -0.09 -0.04 2.34 2.41 1wd3A1 GLU 287 HG3 0.10 0.12 0.02 -0.04 2.34 2.54 1wd3A1 GLY 288 H -0.02 -0.01 0.08 -0.55 8.43 7.93 1wd3A1 GLY 288 HA2 -0.03 0.07 0.20 -0.51 4.01 3.74 1wd3A1 GLY 288 HA3 -0.02 0.18 0.44 -0.51 4.01 4.10 1wd3A1 ALA 289 H -0.02 0.29 -0.10 -0.55 8.40 8.02 1wd3A1 ALA 289 HA -0.02 0.10 0.57 -0.75 4.34 4.24 1wd3A1 ALA 289 HB3 -0.02 -0.03 -0.24 -0.04 1.41 1.07 1wd3A1 ILE 290 H -0.03 0.55 0.30 -0.55 8.25 8.52 1wd3A1 ILE 290 HA -0.12 0.35 0.98 -0.75 4.18 4.65 1wd3A1 ILE 290 HB -0.03 -0.03 0.08 -0.04 1.89 1.87 1wd3A1 ILE 290 HG12 -0.07 0.02 -0.20 -0.04 1.49 1.20 1wd3A1 ILE 290 HG13 -0.02 0.04 -0.21 -0.04 1.21 0.98 1wd3A1 ILE 290 HG23 -0.12 -0.01 -0.16 -0.04 0.93 0.59 1wd3A1 ILE 290 HD13 0.09 -0.01 -0.06 -0.04 0.88 0.86 1wd3A1 ILE 291 H -0.15 0.49 0.23 -0.55 8.25 8.27 1wd3A1 ILE 291 HA -0.07 0.30 1.05 -0.75 4.18 4.70 1wd3A1 ILE 291 HB -0.07 0.03 -0.15 -0.04 1.89 1.65 1wd3A1 ILE 291 HG12 -0.10 0.13 -0.24 -0.04 1.49 1.23 1wd3A1 ILE 291 HG13 -0.12 -0.12 -0.31 -0.04 1.21 0.62 1wd3A1 ILE 291 HG23 -0.05 -0.01 -0.30 -0.04 0.93 0.53 1wd3A1 ILE 291 HD13 -0.06 0.05 -0.34 -0.04 0.88 0.49 1wd3A1 LEU 292 H -0.07 0.58 0.21 -0.55 8.37 8.55 1wd3A1 LEU 292 HA -0.15 0.29 0.88 -0.75 4.35 4.61 1wd3A1 LEU 292 HB2 -0.21 0.01 -0.12 -0.04 1.64 1.28 1wd3A1 LEU 292 HB3 -0.12 -0.04 0.03 -0.04 1.64 1.46 1wd3A1 LEU 292 HG -0.20 0.02 -0.32 -0.04 1.64 1.10 1wd3A1 LEU 292 HD13 -0.58 0.01 -0.00 -0.04 0.93 0.31 1wd3A1 LEU 292 HD23 -0.76 -0.01 -0.12 -0.04 0.89 -0.04 1wd3A1 GLY 293 H -0.48 0.77 0.25 -0.55 8.43 8.41 1wd3A1 GLY 293 HA2 -0.61 -0.07 0.30 -0.51 4.01 3.12 1wd3A1 GLY 293 HA3 -0.07 0.16 0.50 -0.51 4.01 4.08 1wd3A1 ILE 294 H -0.12 0.05 -0.23 -0.55 8.25 7.41 1wd3A1 ILE 294 HA -0.00 0.22 0.98 -0.75 4.18 4.63 1wd3A1 ILE 294 HB -0.01 -0.07 -0.04 -0.04 1.89 1.73 1wd3A1 ILE 294 HG12 -0.05 -0.01 -0.15 -0.04 1.49 1.23 1wd3A1 ILE 294 HG13 -0.05 -0.10 -0.31 -0.04 1.21 0.72 1wd3A1 ILE 294 HG23 -0.02 0.01 -0.21 -0.04 0.93 0.67 1wd3A1 ILE 294 HD13 -0.03 0.02 -0.15 -0.04 0.88 0.68 1wd3A1 GLY 295 H 0.01 0.48 0.11 -0.55 8.43 8.48 1wd3A1 GLY 295 HA2 -0.02 0.16 0.61 -0.51 4.01 4.24 1wd3A1 GLY 295 HA3 -0.00 -0.10 0.24 -0.51 4.01 3.63 1wd3A1 GLY 296 H -0.04 0.10 0.04 -0.55 8.43 7.98 1wd3A1 GLY 296 HA2 -0.03 0.17 0.27 -0.51 4.01 3.91 1wd3A1 GLY 296 HA3 -0.03 0.01 0.24 -0.51 4.01 3.72 1wd3A1 ASP 297 H 0.03 -0.03 -0.33 -0.55 8.40 7.52 1wd3A1 ASP 297 HA 0.00 0.28 0.13 -0.75 4.63 4.29 1wd3A1 ASP 297 HB2 0.02 0.05 0.18 -0.04 2.71 2.92 1wd3A1 ASP 297 HB3 0.02 -0.09 -0.06 -0.04 2.70 2.52 1wd3A1 ASN 298 H 0.03 0.41 -0.89 -0.55 8.53 7.55 1wd3A1 ASN 298 HA 0.02 0.15 0.12 -0.75 4.76 4.31 1wd3A1 ASN 298 HB2 0.01 0.08 -0.22 -0.04 2.88 2.71 1wd3A1 ASN 298 HB3 0.09 0.05 0.20 -0.04 2.79 3.09 1wd3A1 ASN 298 HD21 0.00 -0.05 -0.24 -0.04 7.03 6.70 1wd3A1 ASN 298 HD22 0.04 0.43 -0.03 -0.04 7.74 8.14 1wd3A1 SER 299 H 0.11 -0.19 -0.35 -0.55 8.46 7.48 1wd3A1 SER 299 HA -0.27 0.11 0.33 -0.75 4.49 3.90 1wd3A1 SER 299 HB2 0.00 -0.21 -0.13 -0.04 3.95 3.58 1wd3A1 SER 299 HB3 -0.12 0.19 -0.13 -0.04 3.93 3.83 1wd3A1 ASN 300 H -0.11 0.14 0.11 -0.55 8.53 8.12 1wd3A1 ASN 300 HA 0.00 0.19 1.02 -0.75 4.76 5.22 1wd3A1 ASN 300 HB2 0.01 -0.11 0.14 -0.04 2.88 2.89 1wd3A1 ASN 300 HB3 0.00 0.11 -0.20 -0.04 2.79 2.67 1wd3A1 ASN 300 HD21 0.05 0.30 -0.12 -0.04 7.03 7.21 1wd3A1 ASN 300 HD22 0.03 0.40 0.01 -0.04 7.74 8.13 1wd3A1 GLY 301 H -0.01 0.45 -0.03 -0.55 8.43 8.29 1wd3A1 GLY 301 HA2 0.01 0.21 0.78 -0.51 4.01 4.51 1wd3A1 GLY 301 HA3 -0.00 -0.08 0.24 -0.51 4.01 3.66 1wd3A1 ALA 302 H 0.05 0.07 -0.39 -0.55 8.40 7.59 1wd3A1 ALA 302 HA 0.04 0.01 0.48 -0.75 4.34 4.12 1wd3A1 ALA 302 HB3 0.16 0.11 -0.29 -0.04 1.41 1.35 1wd3A1 GLN 303 H -0.13 0.09 0.16 -0.55 8.47 8.05 1wd3A1 GLN 303 HA -0.25 0.34 0.65 -0.75 4.36 4.34 1wd3A1 GLN 303 HB2 -0.47 0.17 0.12 -0.04 2.15 1.93 1wd3A1 GLN 303 HB3 -0.20 -0.00 -0.10 -0.04 2.02 1.67 1wd3A1 GLN 303 HG2 -0.17 -0.19 -0.16 -0.04 2.40 1.83 1wd3A1 GLN 303 HG3 -0.44 -0.05 -0.35 -0.04 2.39 1.51 1wd3A1 GLN 303 HE21 0.08 -0.04 -0.01 -0.04 6.97 6.96 1wd3A1 GLN 303 HE22 -0.12 0.18 -0.06 -0.04 7.69 7.65 1wd3A1 GLY 304 H -0.89 0.67 0.35 -0.55 8.43 8.01 1wd3A1 GLY 304 HA2 -1.30 0.35 0.39 -0.51 4.01 2.94 1wd3A1 GLY 304 HA3 -2.31 0.02 0.49 -0.51 4.01 1.71 1wd3A1 THR 305 H -0.44 0.20 0.29 -0.55 8.28 7.78 1wd3A1 THR 305 HA -0.15 0.36 1.15 -0.75 4.39 5.00 1wd3A1 THR 305 HB -0.12 -0.11 0.15 -0.04 4.32 4.19 1wd3A1 THR 305 HG23 -0.48 0.00 -0.38 -0.04 1.22 0.32 1wd3A1 PHE 306 H 0.05 0.65 0.28 -0.55 8.34 8.76 1wd3A1 PHE 306 HA -0.07 0.18 0.94 -0.75 4.62 4.92 1wd3A1 PHE 306 HB2 0.01 0.01 -0.05 -0.04 3.15 3.08 1wd3A1 PHE 306 HB3 -0.09 0.02 0.13 -0.04 3.06 3.07 1wd3A1 PHE 306 HD2 -0.21 -0.01 -0.18 -0.04 7.28 6.84 1wd3A1 PHE 306 HE2 -0.70 -0.01 -0.23 -0.04 7.38 6.39 1wd3A1 PHE 306 HZ -0.47 0.03 -0.13 -0.04 7.32 6.71 1wd3A1 TYR 307 H -0.43 0.57 0.40 -0.55 8.29 8.28 1wd3A1 TYR 307 HA -0.03 0.08 0.98 -0.75 4.56 4.84 1wd3A1 TYR 307 HB2 -0.24 0.08 0.15 -0.04 3.06 3.01 1wd3A1 TYR 307 HB3 0.11 -0.03 -0.02 -0.04 2.98 3.00 1wd3A1 TYR 307 HD2 0.09 0.03 -0.23 -0.04 7.15 6.99 1wd3A1 TYR 307 HE2 0.17 0.10 -0.24 -0.04 6.85 6.83 1wd3A1 GLU 308 H -0.68 0.26 0.43 -0.55 8.60 8.06 1wd3A1 GLU 308 HA -0.32 0.28 0.79 -0.75 4.29 4.29 1wd3A1 GLU 308 HB2 0.00 0.02 0.15 -0.04 2.09 2.22 1wd3A1 GLU 308 HB3 0.06 0.05 -0.05 -0.04 1.99 2.01 1wd3A1 GLU 308 HG2 0.02 -0.08 -0.02 -0.04 2.34 2.22 1wd3A1 GLU 308 HG3 0.10 -0.04 -0.20 -0.04 2.34 2.16 1wd3A1 GLY 309 H -0.12 0.56 0.42 -0.55 8.43 8.75 1wd3A1 GLY 309 HA2 -0.91 0.04 0.50 -0.51 4.01 3.13 1wd3A1 GLY 309 HA3 -0.34 0.09 0.65 -0.51 4.01 3.89 1wd3A1 VAL 310 H -0.30 0.42 0.46 -0.55 8.24 8.27 1wd3A1 VAL 310 HA 0.07 0.14 0.91 -0.75 4.13 4.50 1wd3A1 VAL 310 HB -0.04 0.12 0.31 -0.04 2.12 2.46 1wd3A1 VAL 310 HG13 -0.01 -0.05 -0.15 -0.04 0.97 0.71 1wd3A1 VAL 310 HG23 0.01 -0.01 -0.20 -0.04 0.95 0.70 1wd3A1 MET 311 H -0.03 0.54 0.47 -0.55 8.47 8.90 1wd3A1 MET 311 HA -0.07 0.29 1.06 -0.75 4.52 5.03 1wd3A1 MET 311 HB2 -0.05 -0.10 0.11 -0.04 2.15 2.08 1wd3A1 MET 311 HB3 -0.07 0.09 0.10 -0.04 2.03 2.11 1wd3A1 MET 311 HG2 -0.17 0.07 0.11 -0.04 2.63 2.59 1wd3A1 MET 311 HG3 -0.18 -0.06 -0.29 -0.04 2.56 1.99 1wd3A1 MET 311 HE3 -0.10 0.02 -0.05 -0.04 2.10 1.93 1wd3A1 THR 312 H -0.12 0.64 0.42 -0.55 8.28 8.68 1wd3A1 THR 312 HA -0.10 0.07 1.21 -0.75 4.39 4.82 1wd3A1 THR 312 HB -0.14 0.31 -0.20 -0.04 4.32 4.24 1wd3A1 THR 312 HG23 -0.69 -0.05 -0.28 -0.04 1.22 0.17 1wd3A1 SER 313 H -0.03 0.60 0.12 -0.55 8.46 8.61 1wd3A1 SER 313 HA 0.00 0.14 0.88 -0.75 4.49 4.75 1wd3A1 SER 313 HB2 0.00 0.07 0.05 -0.04 3.95 4.03 1wd3A1 SER 313 HB3 0.01 -0.01 0.12 -0.04 3.93 4.02 1wd3A1 GLY 314 H 0.04 0.56 0.11 -0.55 8.43 8.59 1wd3A1 GLY 314 HA2 0.08 -0.08 0.31 -0.51 4.01 3.80 1wd3A1 GLY 314 HA3 0.06 0.26 0.72 -0.51 4.01 4.55 1wd3A1 TYR 315 H 0.19 0.12 0.02 -0.55 8.29 8.07 1wd3A1 TYR 315 HA 0.05 0.17 0.42 -0.75 4.56 4.44 1wd3A1 TYR 315 HB2 0.04 -0.08 0.00 -0.04 3.06 2.98 1wd3A1 TYR 315 HB3 0.03 -0.01 0.08 -0.04 2.98 3.04 1wd3A1 TYR 315 HD2 0.05 0.02 -0.35 -0.04 7.15 6.83 1wd3A1 TYR 315 HE2 0.07 -0.02 -0.36 -0.04 6.85 6.50 1wd3A1 PRO 316 HA 0.08 0.08 0.31 -0.51 4.44 4.40 1wd3A1 PRO 316 HB2 0.04 -0.02 -0.09 -0.04 2.28 2.17 1wd3A1 PRO 316 HB3 0.25 -0.01 -0.04 -0.04 2.02 2.19 1wd3A1 PRO 316 HG2 0.03 -0.07 0.00 -0.04 2.03 1.96 1wd3A1 PRO 316 HG3 0.04 0.14 -0.08 -0.04 2.03 2.09 1wd3A1 PRO 316 HD2 -0.28 0.03 0.08 -0.04 3.68 3.48 1wd3A1 PRO 316 HD3 -0.06 0.41 0.11 -0.04 3.65 4.07 1wd3A1 SER 317 H 0.05 0.15 0.15 -0.55 8.46 8.27 1wd3A1 SER 317 HA 0.07 0.17 0.51 -0.75 4.49 4.48 1wd3A1 SER 317 HB2 0.03 -0.05 0.14 -0.04 3.95 4.02 1wd3A1 SER 317 HB3 0.05 0.19 0.13 -0.04 3.93 4.26 1wd3A1 ASP 318 H 0.01 0.20 0.13 -0.55 8.40 8.20 1wd3A1 ASP 318 HA -0.03 0.13 0.33 -0.75 4.63 4.30 1wd3A1 ASP 318 HB2 -0.01 -0.03 0.11 -0.04 2.71 2.74 1wd3A1 ASP 318 HB3 -0.03 0.04 -0.04 -0.04 2.70 2.63 1wd3A1 ASP 319 H -0.01 0.10 -0.17 -0.55 8.40 7.77 1wd3A1 ASP 319 HA -0.04 0.09 0.34 -0.75 4.63 4.27 1wd3A1 ASP 319 HB2 -0.02 -0.01 0.03 -0.04 2.71 2.67 1wd3A1 ASP 319 HB3 -0.03 0.07 -0.05 -0.04 2.70 2.66 1wd3A1 THR 320 H -0.03 0.10 -0.34 -0.55 8.28 7.46 1wd3A1 THR 320 HA -0.10 0.09 0.33 -0.75 4.39 3.97 1wd3A1 THR 320 HB -0.01 0.09 0.05 -0.04 4.32 4.41 1wd3A1 THR 320 HG23 -0.16 0.04 -0.21 -0.04 1.22 0.85 1wd3A1 GLU 321 H -0.07 0.46 -0.25 -0.55 8.60 8.20 1wd3A1 GLU 321 HA -0.23 0.01 0.33 -0.75 4.29 3.65 1wd3A1 GLU 321 HB2 -0.05 0.12 0.03 -0.04 2.09 2.14 1wd3A1 GLU 321 HB3 -0.06 -0.04 -0.07 -0.04 1.99 1.78 1wd3A1 GLU 321 HG2 0.10 -0.03 -0.10 -0.04 2.34 2.27 1wd3A1 GLU 321 HG3 0.02 0.09 -0.14 -0.04 2.34 2.27 1wd3A1 ASN 322 H -0.09 0.55 -0.25 -0.55 8.53 8.20 1wd3A1 ASN 322 HA -0.09 -0.02 0.40 -0.75 4.76 4.30 1wd3A1 ASN 322 HB2 -0.06 0.14 0.14 -0.04 2.88 3.06 1wd3A1 ASN 322 HB3 -0.06 -0.03 0.00 -0.04 2.79 2.66 1wd3A1 ASN 322 HD21 -0.04 -0.04 -0.12 -0.04 7.03 6.80 1wd3A1 ASN 322 HD22 -0.04 -0.02 -0.08 -0.04 7.74 7.56 1wd3A1 SER 323 H -0.12 0.51 -0.24 -0.55 8.46 8.06 1wd3A1 SER 323 HA -0.09 0.03 0.42 -0.75 4.49 4.09 1wd3A1 SER 323 HB2 -0.14 0.15 0.11 -0.04 3.95 4.03 1wd3A1 SER 323 HB3 -0.11 -0.03 -0.03 -0.04 3.93 3.72 1wd3A1 VAL 324 H -0.25 0.42 -0.26 -0.55 8.24 7.60 1wd3A1 VAL 324 HA -0.25 0.02 0.39 -0.75 4.13 3.53 1wd3A1 VAL 324 HB -0.38 0.13 0.11 -0.04 2.12 1.94 1wd3A1 VAL 324 HG13 -0.57 -0.03 -0.15 -0.04 0.97 0.18 1wd3A1 VAL 324 HG23 -0.84 0.06 -0.04 -0.04 0.95 0.09 1wd3A1 GLN 325 H -0.18 0.64 -0.14 -0.55 8.47 8.24 1wd3A1 GLN 325 HA -0.15 -0.03 0.35 -0.75 4.36 3.77 1wd3A1 GLN 325 HB2 -0.11 -0.06 0.00 -0.04 2.15 1.94 1wd3A1 GLN 325 HB3 -0.10 0.10 0.15 -0.04 2.02 2.13 1wd3A1 GLN 325 HG2 -0.07 -0.16 -0.08 -0.04 2.40 2.06 1wd3A1 GLN 325 HG3 -0.07 0.10 -0.29 -0.04 2.39 2.09 1wd3A1 GLN 325 HE21 -0.05 0.06 -0.29 -0.04 6.97 6.65 1wd3A1 GLN 325 HE22 -0.06 0.41 -0.27 -0.04 7.69 7.73 1wd3A1 GLU 326 H -0.11 0.49 -0.27 -0.55 8.60 8.17 1wd3A1 GLU 326 HA -0.06 0.01 0.36 -0.75 4.29 3.85 1wd3A1 GLU 326 HB2 -0.07 0.02 0.10 -0.04 2.09 2.11 1wd3A1 GLU 326 HB3 -0.08 0.18 0.13 -0.04 1.99 2.18 1wd3A1 GLU 326 HG2 -0.05 0.01 -0.17 -0.04 2.34 2.10 1wd3A1 GLU 326 HG3 -0.05 -0.05 0.02 -0.04 2.34 2.22 1wd3A1 ASN 327 H -0.10 0.42 -0.32 -0.55 8.53 7.97 1wd3A1 ASN 327 HA -0.05 0.05 0.40 -0.75 4.76 4.40 1wd3A1 ASN 327 HB2 -0.08 0.03 0.03 -0.04 2.88 2.81 1wd3A1 ASN 327 HB3 -0.11 0.10 0.13 -0.04 2.79 2.87 1wd3A1 ASN 327 HD21 -0.02 0.02 0.09 -0.04 7.03 7.07 1wd3A1 ASN 327 HD22 -0.04 0.08 -0.01 -0.04 7.74 7.73 1wd3A1 ILE 328 H -0.10 0.51 -0.12 -0.55 8.25 7.99 1wd3A1 ILE 328 HA 0.02 -0.02 0.37 -0.75 4.18 3.79 1wd3A1 ILE 328 HB -0.08 0.13 0.14 -0.04 1.89 2.04 1wd3A1 ILE 328 HG12 -0.01 -0.08 -0.04 -0.04 1.49 1.32 1wd3A1 ILE 328 HG13 -0.17 0.21 0.02 -0.04 1.21 1.23 1wd3A1 ILE 328 HG23 0.00 0.02 -0.11 -0.04 0.93 0.80 1wd3A1 ILE 328 HD13 -0.33 -0.05 -0.15 -0.04 0.88 0.31 1wd3A1 VAL 329 H -0.05 0.59 -0.17 -0.55 8.24 8.05 1wd3A1 VAL 329 HA -0.03 0.16 0.40 -0.75 4.13 3.91 1wd3A1 VAL 329 HB -0.05 0.12 0.11 -0.04 2.12 2.26 1wd3A1 VAL 329 HG13 -0.04 -0.01 -0.17 -0.04 0.97 0.71 1wd3A1 VAL 329 HG23 -0.05 0.02 -0.16 -0.04 0.95 0.71 1wd3A1 ALA 330 H -0.04 0.43 -0.29 -0.55 8.40 7.95 1wd3A1 ALA 330 HA -0.04 -0.01 0.40 -0.75 4.34 3.94 1wd3A1 ALA 330 HB3 -0.04 0.02 0.10 -0.04 1.41 1.45 1wd3A1 ALA 331 H -0.04 0.37 -0.45 -0.55 8.40 7.74 1wd3A1 ALA 331 HA -0.09 0.03 0.39 -0.75 4.34 3.92 1wd3A1 ALA 331 HB3 -0.08 0.01 0.04 -0.04 1.41 1.34 1wd3A1 LYS 332 H -0.06 0.44 -0.47 -0.55 8.42 7.77 1wd3A1 LYS 332 HA -0.08 0.12 0.40 -0.75 4.32 4.01 1wd3A1 LYS 332 HB2 -0.10 -0.01 -0.07 -0.04 1.87 1.64 1wd3A1 LYS 332 HB3 -0.08 -0.09 0.14 -0.04 1.79 1.71 1wd3A1 LYS 332 HG2 -0.05 0.05 0.08 -0.04 1.46 1.50 1wd3A1 LYS 332 HG3 -0.06 0.21 -0.13 -0.04 1.46 1.43 1wd3A1 LYS 332 HD2 -0.05 -0.01 0.00 -0.04 1.69 1.59 1wd3A1 LYS 332 HD3 -0.05 -0.08 0.01 -0.04 1.68 1.52 1wd3A1 LYS 332 HE2 -0.03 -0.01 0.02 -0.04 2.99 2.92 1wd3A1 LYS 332 HE3 -0.04 0.07 0.04 -0.04 2.99 3.02 1wd3A1 TYR 333 H -0.06 0.15 0.02 -0.55 8.29 7.85 1wd3A1 TYR 333 HA -0.42 0.19 0.56 -0.75 4.56 4.13 1wd3A1 TYR 333 HB2 -0.75 -0.02 0.00 -0.04 3.06 2.24 1wd3A1 TYR 333 HB3 -2.11 -0.04 -0.17 -0.04 2.98 0.63 1wd3A1 TYR 333 HD2 -0.56 0.07 -0.12 -0.04 7.15 6.51 1wd3A1 TYR 333 HE2 -0.21 -0.01 -0.12 -0.04 6.85 6.46 1wd3A1 VAL 334 H -0.23 0.49 0.37 -0.55 8.24 8.32 1wd3A1 VAL 334 HA 0.10 0.06 0.76 -0.75 4.13 4.30 1wd3A1 VAL 334 HB -0.03 -0.02 0.05 -0.04 2.12 2.07 1wd3A1 VAL 334 HG13 0.05 0.06 -0.02 -0.04 0.97 1.02 1wd3A1 VAL 334 HG23 -0.04 0.02 -0.25 -0.04 0.95 0.65 1wd3A1 VAL 335 H 0.28 0.08 0.12 -0.55 8.24 8.17 1wd3A1 VAL 335 HA 0.32 0.09 0.50 -0.75 4.13 4.29 1wd3A1 VAL 335 HB 0.12 -0.05 0.10 -0.04 2.12 2.25 1wd3A1 VAL 335 HG13 0.11 0.06 -0.05 -0.04 0.97 1.05 1wd3A1 VAL 335 HG23 0.11 -0.01 0.04 -0.04 0.95 1.04 1wd3A1 GLY 336 H 0.15 0.51 0.19 -0.55 8.43 8.73 1wd3A1 GLY 336 HA2 0.05 0.13 0.64 -0.51 4.01 4.32 1wd3A1 GLY 336 HA3 0.05 -0.01 -0.06 -0.51 4.01 3.48 1wd3A1 SER 337 H 0.04 0.10 0.07 -0.55 8.46 8.13 1wd3A1 SER 337 HA 0.06 0.05 0.59 -0.75 4.49 4.43 1wd3A1 SER 337 HB2 0.05 -0.01 0.10 -0.04 3.95 4.05 1wd3A1 SER 337 HB3 0.06 0.00 0.14 -0.04 3.93 4.08 1wd3A1 LEU 338 H 0.07 0.09 0.20 -0.55 8.37 8.19 1wd3A1 LEU 338 HA 0.10 0.22 0.73 -0.75 4.35 4.65 1wd3A1 LEU 338 HB2 0.09 -0.09 0.05 -0.04 1.64 1.64 1wd3A1 LEU 338 HB3 0.11 0.01 0.05 -0.04 1.64 1.76 1wd3A1 LEU 338 HG 0.12 0.06 -0.10 -0.04 1.64 1.67 1wd3A1 LEU 338 HD13 0.23 -0.03 -0.01 -0.04 0.93 1.07 1wd3A1 LEU 338 HD23 0.04 0.05 0.01 -0.04 0.89 0.95 1wd3A1 VAL 339 H 0.09 -0.04 -0.01 -0.55 8.24 7.73 1wd3A1 VAL 339 HA 0.13 0.48 1.12 -0.75 4.13 5.10 1wd3A1 VAL 339 HB 0.11 -0.07 0.05 -0.04 2.12 2.16 1wd3A1 VAL 339 HG13 0.19 0.03 -0.04 -0.04 0.97 1.10 1wd3A1 VAL 339 HG23 0.12 0.01 -0.12 -0.04 0.95 0.92 1wd3A1 SER 340 H 0.11 0.70 0.26 -0.55 8.46 8.98 1wd3A1 SER 340 HA 0.06 0.13 0.60 -0.75 4.49 4.53 1wd3A1 SER 340 HB2 0.06 -0.06 0.14 -0.04 3.95 4.05 1wd3A1 SER 340 HB3 0.09 0.11 -0.15 -0.04 3.93 3.94 1wd3A1 GLY 341 H 0.03 0.11 0.12 -0.55 8.43 8.15 1wd3A1 GLY 341 HA2 0.01 0.03 0.34 -0.51 4.01 3.89 1wd3A1 GLY 341 HA3 0.01 0.10 0.49 -0.51 4.01 4.09 1wd3A1 PRO 342 HA -0.07 0.03 0.38 -0.51 4.44 4.27 1wd3A1 PRO 342 HB2 -0.22 -0.03 0.08 -0.04 2.28 2.07 1wd3A1 PRO 342 HB3 -0.13 0.04 0.08 -0.04 2.02 1.97 1wd3A1 PRO 342 HG2 -0.06 -0.03 0.03 -0.04 2.03 1.92 1wd3A1 PRO 342 HG3 -0.05 0.02 0.11 -0.04 2.03 2.08 1wd3A1 PRO 342 HD2 -0.05 0.11 0.11 -0.04 3.68 3.81 1wd3A1 PRO 342 HD3 -0.02 0.07 0.25 -0.04 3.65 3.90 1wd3A1 SER 343 H -0.29 -0.01 -0.17 -0.55 8.46 7.45 1wd3A1 SER 343 HA -0.40 -0.04 0.21 -0.75 4.49 3.51 1wd3A1 SER 343 HB2 0.01 0.05 -0.39 -0.04 3.95 3.58 1wd3A1 SER 343 HB3 -0.04 0.22 0.06 -0.04 3.93 4.13 1wd3A1 PHE 344 H -0.26 0.19 0.11 -0.55 8.34 7.83 1wd3A1 PHE 344 HA -0.17 0.22 0.84 -0.75 4.62 4.76 1wd3A1 PHE 344 HB2 -1.38 0.01 -0.17 -0.04 3.15 1.57 1wd3A1 PHE 344 HB3 -0.37 -0.02 0.01 -0.04 3.06 2.64 1wd3A1 PHE 344 HD2 -0.42 0.02 -0.13 -0.04 7.28 6.71 1wd3A1 PHE 344 HE2 0.07 -0.01 -0.15 -0.04 7.38 7.24 1wd3A1 PHE 344 HZ 0.02 -0.01 -0.17 -0.04 7.32 7.12 1wd3A1 THR 345 H 0.07 0.23 0.12 -0.55 8.28 8.15 1wd3A1 THR 345 HA 0.17 0.17 0.83 -0.75 4.39 4.80 1wd3A1 THR 345 HB 0.06 -0.05 0.06 -0.04 4.32 4.35 1wd3A1 THR 345 HG23 0.06 0.05 -0.06 -0.04 1.22 1.23 1wd3A1 SER 346 H 0.19 0.14 0.10 -0.55 8.46 8.34 1wd3A1 SER 346 HA 0.12 0.21 0.41 -0.75 4.49 4.47 1wd3A1 SER 346 HB2 0.13 0.03 0.13 -0.04 3.95 4.20 1wd3A1 SER 346 HB3 0.08 0.01 0.15 -0.04 3.93 4.12 1wd3A1 GLY 347 H 0.04 0.82 0.42 -0.55 8.43 9.15 1wd3A1 GLY 347 HA2 0.03 -0.05 0.35 -0.51 4.01 3.83 1wd3A1 GLY 347 HA3 0.03 0.12 0.77 -0.51 4.01 4.41 1wd3A1 GLU 348 H 0.04 0.49 -0.15 -0.55 8.60 8.43 1wd3A1 GLU 348 HA 0.04 0.01 0.48 -0.75 4.29 4.06 1wd3A1 GLU 348 HB2 0.05 -0.03 0.10 -0.04 2.09 2.17 1wd3A1 GLU 348 HB3 0.05 0.18 0.24 -0.04 1.99 2.43 1wd3A1 GLU 348 HG2 0.11 -0.04 -0.41 -0.04 2.34 1.95 1wd3A1 GLU 348 HG3 0.07 0.01 -0.02 -0.04 2.34 2.36 1wd3A1 VAL 349 H 0.04 0.15 0.25 -0.55 8.24 8.12 1wd3A1 VAL 349 HA 0.06 0.31 1.07 -0.75 4.13 4.82 1wd3A1 VAL 349 HB 0.02 -0.08 0.10 -0.04 2.12 2.11 1wd3A1 VAL 349 HG13 0.02 -0.01 -0.22 -0.04 0.97 0.71 1wd3A1 VAL 349 HG23 0.01 0.03 -0.06 -0.04 0.95 0.89 1wd3A1 VAL 350 H 0.15 0.72 0.37 -0.55 8.24 8.94 1wd3A1 VAL 350 HA 0.09 0.17 1.02 -0.75 4.13 4.65 1wd3A1 VAL 350 HB 0.20 0.08 0.10 -0.04 2.12 2.46 1wd3A1 VAL 350 HG13 0.22 -0.01 -0.31 -0.04 0.97 0.82 1wd3A1 VAL 350 HG23 0.21 0.01 -0.20 -0.04 0.95 0.93 1wd3A1 SER 351 H 0.13 0.62 0.18 -0.55 8.46 8.85 1wd3A1 SER 351 HA 0.34 0.30 0.88 -0.75 4.49 5.25 1wd3A1 SER 351 HB2 -0.04 0.13 -0.04 -0.04 3.95 3.96 1wd3A1 SER 351 HB3 0.18 0.02 0.04 -0.04 3.93 4.13 1wd3A1 LEU 352 H 0.36 0.27 0.17 -0.55 8.37 8.63 1wd3A1 LEU 352 HA 0.18 0.30 1.02 -0.75 4.35 5.09 1wd3A1 LEU 352 HB2 -0.09 -0.04 0.13 -0.04 1.64 1.60 1wd3A1 LEU 352 HB3 -0.10 0.04 -0.08 -0.04 1.64 1.45 1wd3A1 LEU 352 HG 0.08 -0.08 -0.37 -0.04 1.64 1.23 1wd3A1 LEU 352 HD13 -0.57 0.01 -0.15 -0.04 0.93 0.18 1wd3A1 LEU 352 HD23 0.14 0.03 -0.18 -0.04 0.89 0.84 1wd3A1 ARG 353 H 0.12 0.63 0.29 -0.55 8.46 8.95 1wd3A1 ARG 353 HA -0.35 0.19 1.06 -0.75 4.34 4.49 1wd3A1 ARG 353 HB2 -0.38 -0.06 -0.00 -0.04 1.90 1.42 1wd3A1 ARG 353 HB3 -0.08 -0.10 0.13 -0.04 1.80 1.71 1wd3A1 ARG 353 HG2 -0.21 0.23 -0.10 -0.04 1.67 1.56 1wd3A1 ARG 353 HG3 -0.74 0.09 0.00 -0.04 1.67 0.99 1wd3A1 ARG 353 HD2 -0.12 0.20 0.10 -0.04 3.22 3.36 1wd3A1 ARG 353 HD3 -0.13 -0.10 -0.02 -0.04 3.22 2.94 1wd3A1 VAL 354 H -0.12 0.63 0.31 -0.55 8.24 8.50 1wd3A1 VAL 354 HA 0.03 0.09 0.49 -0.75 4.13 3.98 1wd3A1 VAL 354 HB -0.09 0.20 0.14 -0.04 2.12 2.33 1wd3A1 VAL 354 HG13 -0.20 -0.04 -0.11 -0.04 0.97 0.59 1wd3A1 VAL 354 HG23 -0.09 -0.00 -0.11 -0.04 0.95 0.71 1wd3A1 THR 355 H -0.15 0.32 0.29 -0.55 8.28 8.18 1wd3A1 THR 355 HA -0.04 0.19 0.92 -0.75 4.39 4.70 1wd3A1 THR 355 HB -0.05 -0.09 0.11 -0.04 4.32 4.25 1wd3A1 THR 355 HG23 -0.06 0.04 -0.13 -0.04 1.22 1.03 1wd3A1 THR 356 H 0.02 0.05 -0.04 -0.55 8.28 7.76 1wd3A1 THR 356 HA 0.03 0.10 0.43 -0.75 4.39 4.20 1wd3A1 THR 356 HB 0.24 -0.08 -0.01 -0.04 4.32 4.42 1wd3A1 THR 356 HG23 0.17 0.04 -0.13 -0.04 1.22 1.25 1wd3A1 PRO 357 HA 0.01 -0.05 0.42 -0.51 4.44 4.31 1wd3A1 PRO 357 HB2 0.03 0.01 0.12 -0.04 2.28 2.39 1wd3A1 PRO 357 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 1wd3A1 PRO 357 HG2 0.01 0.02 0.12 -0.04 2.03 2.14 1wd3A1 PRO 357 HG3 0.01 0.09 0.14 -0.04 2.03 2.22 1wd3A1 PRO 357 HD2 0.04 0.04 0.22 -0.04 3.68 3.94 1wd3A1 PRO 357 HD3 0.01 0.29 0.33 -0.04 3.65 4.24 1wd3A1 GLY 358 H -0.04 0.08 0.19 -0.55 8.43 8.12 1wd3A1 GLY 358 HA2 -0.17 -0.01 0.35 -0.51 4.01 3.68 1wd3A1 GLY 358 HA3 -0.28 0.20 0.71 -0.51 4.01 4.13 1wd3A1 TYR 359 H 0.06 0.50 -0.07 -0.55 8.29 8.23 1wd3A1 TYR 359 HA -0.03 0.13 0.73 -0.75 4.56 4.64 1wd3A1 TYR 359 HB2 -0.05 0.11 -0.08 -0.04 3.06 3.00 1wd3A1 TYR 359 HB3 -0.11 -0.07 0.10 -0.04 2.98 2.86 1wd3A1 TYR 359 HD2 0.01 0.05 -0.20 -0.04 7.15 6.97 1wd3A1 TYR 359 HE2 0.02 -0.00 -0.07 -0.04 6.85 6.76 1wd3A1 THR 360 H 0.00 -0.02 -0.00 -0.55 8.28 7.71 1wd3A1 THR 360 HA -0.03 0.39 0.30 -0.75 4.39 4.30 1wd3A1 THR 360 HB -0.02 0.07 0.12 -0.04 4.32 4.45 1wd3A1 THR 360 HG23 -0.00 -0.01 -0.17 -0.04 1.22 1.00 1wd3A1 THR 361 H 0.01 0.02 -0.53 -0.55 8.28 7.23 1wd3A1 THR 361 HA 0.04 0.25 0.87 -0.75 4.39 4.79 1wd3A1 THR 361 HB 0.09 -0.00 0.12 -0.04 4.32 4.48 1wd3A1 THR 361 HG23 0.02 -0.01 -0.12 -0.04 1.22 1.08 1wd3A1 ARG 362 H -0.02 0.39 -0.14 -0.55 8.46 8.13 1wd3A1 ARG 362 HA 0.12 0.21 0.68 -0.75 4.34 4.59 1wd3A1 ARG 362 HB2 -0.02 0.09 0.04 -0.04 1.90 1.97 1wd3A1 ARG 362 HB3 0.04 -0.06 -0.15 -0.04 1.80 1.59 1wd3A1 ARG 362 HG2 0.07 -0.05 -0.28 -0.04 1.67 1.37 1wd3A1 ARG 362 HG3 0.07 -0.10 -0.10 -0.04 1.67 1.50 1wd3A1 ARG 362 HD2 0.24 -0.00 -0.04 -0.04 3.22 3.38 1wd3A1 ARG 362 HD3 0.10 0.01 -0.04 -0.04 3.22 3.25 1wd3A1 TYR 363 H 0.24 0.59 0.42 -0.55 8.29 8.99 1wd3A1 TYR 363 HA 0.13 0.24 1.09 -0.75 4.56 5.27 1wd3A1 TYR 363 HB2 0.14 -0.05 0.07 -0.04 3.06 3.17 1wd3A1 TYR 363 HB3 0.22 0.09 0.06 -0.04 2.98 3.31 1wd3A1 TYR 363 HD2 0.18 -0.07 -0.23 -0.04 7.15 6.99 1wd3A1 TYR 363 HE2 0.15 0.02 -0.09 -0.04 6.85 6.89 1wd3A1 ILE 364 H 0.21 0.55 0.34 -0.55 8.25 8.80 1wd3A1 ILE 364 HA 0.07 0.18 0.67 -0.75 4.18 4.33 1wd3A1 ILE 364 HB -0.03 -0.09 0.19 -0.04 1.89 1.92 1wd3A1 ILE 364 HG12 -0.22 -0.00 -0.10 -0.04 1.49 1.13 1wd3A1 ILE 364 HG13 -0.19 0.05 -0.03 -0.04 1.21 1.00 1wd3A1 ILE 364 HG23 -0.23 0.01 -0.13 -0.04 0.93 0.54 1wd3A1 ILE 364 HD13 -0.88 -0.01 -0.12 -0.04 0.88 -0.18 1wd3A1 ALA 365 H 0.16 0.73 0.39 -0.55 8.40 9.14 1wd3A1 ALA 365 HA 0.46 0.40 0.84 -0.75 4.34 5.28 1wd3A1 ALA 365 HB3 0.06 -0.07 -0.15 -0.04 1.41 1.21 1wd3A1 HIS 366 H -0.09 0.24 0.16 -0.55 8.41 8.18 1wd3A1 HIS 366 HA 0.08 0.18 0.75 -0.75 4.63 4.89 1wd3A1 HIS 366 HB2 0.13 0.10 -0.26 -0.04 3.26 3.19 1wd3A1 HIS 366 HB3 0.35 0.03 -0.32 -0.04 3.20 3.22 1wd3A1 HIS 366 HD2 -0.23 0.19 0.02 -0.04 6.97 6.91 1wd3A1 HIS 366 HE1 -0.03 -0.08 -0.06 -0.04 7.75 7.54 1wd3A1 THR 367 H 0.10 0.69 0.12 -0.55 8.28 8.64 1wd3A1 THR 367 HA -0.06 0.08 0.82 -0.75 4.39 4.48 1wd3A1 THR 367 HB 0.02 0.01 0.19 -0.04 4.32 4.49 1wd3A1 THR 367 HG23 -0.00 -0.01 -0.02 -0.04 1.22 1.14 1wd3A1 ASP 368 H 0.09 0.17 0.00 -0.55 8.40 8.11 1wd3A1 ASP 368 HA 0.11 0.05 0.30 -0.75 4.63 4.34 1wd3A1 ASP 368 HB2 0.05 0.21 0.19 -0.04 2.71 3.12 1wd3A1 ASP 368 HB3 0.05 -0.02 0.23 -0.04 2.70 2.91 1wd3A1 THR 369 H 0.05 0.10 0.23 -0.55 8.28 8.12 1wd3A1 THR 369 HA 0.04 0.27 0.70 -0.75 4.39 4.65 1wd3A1 THR 369 HB 0.02 -0.03 0.14 -0.04 4.32 4.41 1wd3A1 THR 369 HG23 0.02 0.02 0.06 -0.04 1.22 1.27 1wd3A1 THR 370 H 0.07 0.40 -0.14 -0.55 8.28 8.06 1wd3A1 THR 370 HA -0.01 0.17 0.77 -0.75 4.39 4.57 1wd3A1 THR 370 HB 0.03 -0.02 0.18 -0.04 4.32 4.47 1wd3A1 THR 370 HG23 -0.04 0.02 -0.11 -0.04 1.22 1.05 1wd3A1 VAL 371 H -0.07 0.53 0.36 -0.55 8.24 8.51 1wd3A1 VAL 371 HA 0.11 0.19 0.83 -0.75 4.13 4.51 1wd3A1 VAL 371 HB -0.22 0.08 0.11 -0.04 2.12 2.04 1wd3A1 VAL 371 HG13 -0.26 0.01 -0.10 -0.04 0.97 0.58 1wd3A1 VAL 371 HG23 -0.06 -0.02 -0.32 -0.04 0.95 0.51 1wd3A1 ASN 372 H 0.06 0.62 0.22 -0.55 8.53 8.89 1wd3A1 ASN 372 HA -0.05 -0.06 0.76 -0.75 4.76 4.65 1wd3A1 ASN 372 HB2 0.01 0.23 0.30 -0.04 2.88 3.38 1wd3A1 ASN 372 HB3 -0.02 -0.02 -0.08 -0.04 2.79 2.64 1wd3A1 ASN 372 HD21 0.01 -0.09 -0.16 -0.04 7.03 6.75 1wd3A1 ASN 372 HD22 0.01 0.01 -0.12 -0.04 7.74 7.60 1wd3A1 THR 373 H 0.02 0.64 0.22 -0.55 8.28 8.60 1wd3A1 THR 373 HA 0.06 0.41 0.98 -0.75 4.39 5.09 1wd3A1 THR 373 HB -0.01 -0.02 -0.12 -0.04 4.32 4.12 1wd3A1 THR 373 HG23 -0.03 -0.01 -0.33 -0.04 1.22 0.82 1wd3A1 GLN 374 H 0.10 0.62 0.34 -0.55 8.47 8.99 1wd3A1 GLN 374 HA 0.04 0.15 0.81 -0.75 4.36 4.60 1wd3A1 GLN 374 HB2 0.02 0.01 -0.13 -0.04 2.15 2.02 1wd3A1 GLN 374 HB3 -0.00 0.01 -0.04 -0.04 2.02 1.95 1wd3A1 GLN 374 HG2 0.01 0.09 -0.11 -0.04 2.40 2.35 1wd3A1 GLN 374 HG3 0.03 -0.06 -0.66 -0.04 2.39 1.65 1wd3A1 GLN 374 HE21 -0.07 0.06 -0.23 -0.04 6.97 6.69 1wd3A1 GLN 374 HE22 -0.00 -0.03 -0.35 -0.04 7.69 7.27 1wd3A1 VAL 375 H 0.03 0.15 0.11 -0.55 8.24 7.98 1wd3A1 VAL 375 HA 0.11 0.32 0.63 -0.75 4.13 4.43 1wd3A1 VAL 375 HB 0.01 -0.05 0.17 -0.04 2.12 2.21 1wd3A1 VAL 375 HG13 0.04 0.01 -0.13 -0.04 0.97 0.84 1wd3A1 VAL 375 HG23 0.04 -0.01 -0.05 -0.04 0.95 0.89 1wd3A1 VAL 376 H 0.18 0.44 0.31 -0.55 8.24 8.62 1wd3A1 VAL 376 HA -0.23 0.07 0.85 -0.75 4.13 4.06 1wd3A1 VAL 376 HB -0.50 0.04 0.04 -0.04 2.12 1.67 1wd3A1 VAL 376 HG13 -1.10 -0.01 -0.14 -0.04 0.97 -0.32 1wd3A1 VAL 376 HG23 -0.11 0.03 -0.31 -0.04 0.95 0.52 1wd3A1 ASP 377 H -0.31 0.13 0.14 -0.55 8.40 7.82 1wd3A1 ASP 377 HA 0.08 0.25 0.62 -0.75 4.63 4.83 1wd3A1 ASP 377 HB2 0.06 -0.12 0.18 -0.04 2.71 2.80 1wd3A1 ASP 377 HB3 0.07 0.19 -0.08 -0.04 2.70 2.84 1wd3A1 ASP 378 H 0.10 0.19 0.14 -0.55 8.40 8.28 1wd3A1 ASP 378 HA 0.10 0.15 0.38 -0.75 4.63 4.51 1wd3A1 ASP 378 HB2 0.05 -0.03 0.10 -0.04 2.71 2.78 1wd3A1 ASP 378 HB3 0.04 0.05 0.06 -0.04 2.70 2.82 1wd3A1 ASP 379 H -0.02 -0.02 -0.35 -0.55 8.40 7.47 1wd3A1 ASP 379 HA -0.02 0.18 0.55 -0.75 4.63 4.58 1wd3A1 ASP 379 HB2 -0.02 -0.05 -0.02 -0.04 2.71 2.58 1wd3A1 ASP 379 HB3 -0.03 0.01 0.04 -0.04 2.70 2.69 1wd3A1 SER 380 H -0.12 0.38 -0.34 -0.55 8.46 7.83 1wd3A1 SER 380 HA -0.10 -0.01 0.41 -0.75 4.49 4.04 1wd3A1 SER 380 HB2 -0.29 0.18 0.04 -0.04 3.95 3.84 1wd3A1 SER 380 HB3 -0.20 -0.08 0.03 -0.04 3.93 3.64 1wd3A1 SER 381 H -0.09 0.04 0.18 -0.55 8.46 8.04 1wd3A1 SER 381 HA -0.05 0.19 0.45 -0.75 4.49 4.33 1wd3A1 SER 381 HB2 -0.05 -0.02 0.18 -0.04 3.95 4.01 1wd3A1 SER 381 HB3 -0.06 0.13 0.18 -0.04 3.93 4.14 1wd3A1 THR 382 H -0.05 0.18 0.18 -0.55 8.28 8.05 1wd3A1 THR 382 HA -0.05 0.18 0.37 -0.75 4.39 4.14 1wd3A1 THR 382 HB -0.04 0.07 0.05 -0.04 4.32 4.36 1wd3A1 THR 382 HG23 -0.03 0.03 0.07 -0.04 1.22 1.25 1wd3A1 THR 383 H -0.06 0.04 -0.18 -0.55 8.28 7.53 1wd3A1 THR 383 HA -0.07 0.15 0.40 -0.75 4.39 4.10 1wd3A1 THR 383 HB -0.07 -0.07 0.08 -0.04 4.32 4.21 1wd3A1 THR 383 HG23 -0.08 0.03 -0.11 -0.04 1.22 1.02 1wd3A1 LEU 384 H -0.10 0.04 -0.20 -0.55 8.37 7.56 1wd3A1 LEU 384 HA -0.15 0.10 0.42 -0.75 4.35 3.96 1wd3A1 LEU 384 HB2 -0.11 -0.02 0.09 -0.04 1.64 1.56 1wd3A1 LEU 384 HB3 -0.14 -0.00 0.07 -0.04 1.64 1.53 1wd3A1 LEU 384 HG -0.20 0.03 -0.21 -0.04 1.64 1.22 1wd3A1 LEU 384 HD13 -0.12 0.00 -0.02 -0.04 0.93 0.75 1wd3A1 LEU 384 HD23 -0.11 0.01 0.01 -0.04 0.89 0.76 1wd3A1 LYS 385 H -0.13 0.54 -0.34 -0.55 8.42 7.93 1wd3A1 LYS 385 HA -0.24 0.03 0.29 -0.75 4.32 3.64 1wd3A1 LYS 385 HB2 -0.07 0.11 -0.02 -0.04 1.87 1.86 1wd3A1 LYS 385 HB3 0.01 -0.08 -0.35 -0.04 1.79 1.34 1wd3A1 LYS 385 HG2 -0.28 -0.08 -0.11 -0.04 1.46 0.95 1wd3A1 LYS 385 HG3 -0.15 0.15 -0.24 -0.04 1.46 1.19 1wd3A1 LYS 385 HD2 -0.02 -0.05 -0.15 -0.04 1.69 1.44 1wd3A1 LYS 385 HD3 0.08 0.09 -0.11 -0.04 1.68 1.70 1wd3A1 LYS 385 HE2 -0.01 -0.06 -0.05 -0.04 2.99 2.83 1wd3A1 LYS 385 HE3 -0.06 0.24 -0.11 -0.04 2.99 3.01 1wd3A1 GLU 386 H -0.11 0.40 -0.35 -0.55 8.60 8.00 1wd3A1 GLU 386 HA -0.13 0.02 0.46 -0.75 4.29 3.89 1wd3A1 GLU 386 HB2 -0.10 0.14 0.17 -0.04 2.09 2.26 1wd3A1 GLU 386 HB3 -0.12 -0.13 -0.04 -0.04 1.99 1.66 1wd3A1 GLU 386 HG2 -0.08 -0.02 -0.04 -0.04 2.34 2.17 1wd3A1 GLU 386 HG3 -0.07 0.10 0.02 -0.04 2.34 2.36 1wd3A1 GLU 387 H -0.19 0.39 -0.14 -0.55 8.60 8.11 1wd3A1 GLU 387 HA -0.27 -0.02 0.53 -0.75 4.29 3.77 1wd3A1 GLU 387 HB2 -0.25 0.06 0.16 -0.04 2.09 2.01 1wd3A1 GLU 387 HB3 -0.60 -0.00 0.23 -0.04 1.99 1.58 1wd3A1 GLU 387 HG2 -0.34 -0.07 0.06 -0.04 2.34 1.95 1wd3A1 GLU 387 HG3 -0.20 0.32 0.13 -0.04 2.34 2.55 1wd3A1 ALA 388 H -0.18 0.24 -0.62 -0.55 8.40 7.31 1wd3A1 ALA 388 HA 0.12 0.32 0.91 -0.75 4.34 4.94 1wd3A1 ALA 388 HB3 -0.00 -0.04 0.03 -0.04 1.41 1.36 1wd3A1 SER 389 H -0.45 0.36 -0.31 -0.55 8.46 7.51 1wd3A1 SER 389 HA -0.03 0.25 1.03 -0.75 4.49 4.99 1wd3A1 SER 389 HB2 -0.18 0.05 0.19 -0.04 3.95 3.97 1wd3A1 SER 389 HB3 -0.08 -0.03 -0.02 -0.04 3.93 3.76 1wd3A1 TRP 390 H 0.17 0.68 0.35 -0.55 7.97 8.63 1wd3A1 TRP 390 HA 0.04 0.25 1.01 -0.75 4.62 5.18 1wd3A1 TRP 390 HB2 0.12 -0.06 -0.06 -0.04 3.23 3.20 1wd3A1 TRP 390 HB3 0.18 -0.02 -0.18 -0.04 3.23 3.17 1wd3A1 TRP 390 HD1 0.05 -0.00 -0.20 -0.04 7.22 7.03 1wd3A1 TRP 390 HE1 0.05 0.47 -0.13 -0.04 10.20 10.55 1wd3A1 TRP 390 HE3 0.08 0.01 -0.65 -0.04 7.59 6.98 1wd3A1 TRP 390 HZ2 0.11 0.01 -0.29 -0.04 7.44 7.23 1wd3A1 TRP 390 HZ3 -0.04 -0.04 -0.21 -0.04 7.13 6.81 1wd3A1 TRP 390 HH2 -0.02 -0.03 -0.21 -0.04 7.19 6.88 1wd3A1 THR 391 H 0.15 0.72 0.22 -0.55 8.28 8.82 1wd3A1 THR 391 HA 0.06 0.17 0.72 -0.75 4.39 4.58 1wd3A1 THR 391 HB 0.02 -0.05 0.12 -0.04 4.32 4.37 1wd3A1 THR 391 HG23 0.02 0.02 -0.20 -0.04 1.22 1.02 1wd3A1 VAL 392 H -0.01 0.86 0.32 -0.55 8.24 8.85 1wd3A1 VAL 392 HA -0.33 0.20 0.78 -0.75 4.13 4.03 1wd3A1 VAL 392 HB -0.19 0.01 0.13 -0.04 2.12 2.02 1wd3A1 VAL 392 HG13 -0.83 -0.02 -0.19 -0.04 0.97 -0.10 1wd3A1 VAL 392 HG23 -0.35 0.02 -0.09 -0.04 0.95 0.50 1wd3A1 VAL 393 H -0.08 0.64 0.37 -0.55 8.24 8.62 1wd3A1 VAL 393 HA 0.07 0.04 1.02 -0.75 4.13 4.51 1wd3A1 VAL 393 HB 0.06 -0.03 0.08 -0.04 2.12 2.19 1wd3A1 VAL 393 HG13 0.09 0.02 -0.22 -0.04 0.97 0.82 1wd3A1 VAL 393 HG23 0.18 0.07 -0.16 -0.04 0.95 1.00 1wd3A1 THR 394 H 0.03 0.07 0.13 -0.55 8.28 7.96 1wd3A1 THR 394 HA -0.13 0.15 0.43 -0.75 4.39 4.09 1wd3A1 THR 394 HB -0.07 -0.04 0.04 -0.04 4.32 4.21 1wd3A1 THR 394 HG23 -0.15 0.08 -0.03 -0.04 1.22 1.08 1wd3A1 GLY 395 H -0.34 0.67 0.15 -0.55 8.43 8.36 1wd3A1 GLY 395 HA2 -0.15 -0.07 0.02 -0.51 4.01 3.31 1wd3A1 GLY 395 HA3 -0.25 0.15 -0.01 -0.51 4.01 3.39 1wd3A1 LEU 396 H -0.21 0.18 0.02 -0.55 8.37 7.81 1wd3A1 LEU 396 HA -0.36 0.12 0.31 -0.75 4.35 3.67 1wd3A1 LEU 396 HB2 -0.26 0.11 0.04 -0.04 1.64 1.49 1wd3A1 LEU 396 HB3 -0.72 -0.07 -0.01 -0.04 1.64 0.80 1wd3A1 LEU 396 HG -0.32 0.05 -0.01 -0.04 1.64 1.31 1wd3A1 LEU 396 HD13 -0.46 -0.00 -0.07 -0.04 0.93 0.36 1wd3A1 LEU 396 HD23 -0.42 -0.00 -0.05 -0.04 0.89 0.37 1wd3A1 ALA 397 H -0.33 0.04 -0.28 -0.55 8.40 7.28 1wd3A1 ALA 397 HA -0.29 0.21 0.78 -0.75 4.34 4.30 1wd3A1 ALA 397 HB3 -0.52 -0.02 -0.25 -0.04 1.41 0.58 1wd3A1 ASN 398 H -0.42 0.10 -0.42 -0.55 8.53 7.25 1wd3A1 ASN 398 HA -0.37 0.11 0.55 -0.75 4.76 4.30 1wd3A1 ASN 398 HB2 -1.19 0.18 -0.24 -0.04 2.88 1.58 1wd3A1 ASN 398 HB3 -0.60 -0.07 -0.01 -0.04 2.79 2.06 1wd3A1 ASN 398 HD21 0.04 0.02 0.01 -0.04 7.03 7.05 1wd3A1 ASN 398 HD22 -0.14 0.11 0.02 -0.04 7.74 7.69 1wd3A1 SER 399 H -0.19 0.18 0.04 -0.55 8.46 7.94 1wd3A1 SER 399 HA -0.21 0.14 0.31 -0.75 4.49 3.98 1wd3A1 SER 399 HB2 -0.11 0.02 0.08 -0.04 3.95 3.90 1wd3A1 SER 399 HB3 -0.12 0.03 0.07 -0.04 3.93 3.86 1wd3A1 GLN 400 H -0.16 -0.01 -0.37 -0.55 8.47 7.37 1wd3A1 GLN 400 HA -0.14 0.11 0.60 -0.75 4.36 4.17 1wd3A1 GLN 400 HB2 -0.05 -0.03 0.04 -0.04 2.15 2.07 1wd3A1 GLN 400 HB3 -0.03 -0.03 -0.01 -0.04 2.02 1.91 1wd3A1 GLN 400 HG2 -0.02 0.03 0.02 -0.04 2.40 2.39 1wd3A1 GLN 400 HG3 -0.03 -0.04 -0.00 -0.04 2.39 2.28 1wd3A1 GLN 400 HE21 0.07 0.62 0.12 -0.04 6.97 7.74 1wd3A1 GLN 400 HE22 0.04 -0.08 -0.01 -0.04 7.69 7.60 1wd3A1 CYS 401 H -0.24 0.10 -0.14 -0.55 8.50 7.67 1wd3A1 CYS 401 HA -0.18 0.16 0.73 -0.75 4.58 4.54 1wd3A1 CYS 401 HB2 -0.13 -0.05 0.02 -0.04 2.97 2.76 1wd3A1 CYS 401 HB3 0.08 0.25 -0.14 -0.04 2.97 3.12 1wd3A1 PHE 402 H 0.15 0.70 0.39 -0.55 8.34 9.03 1wd3A1 PHE 402 HA -0.12 0.15 0.96 -0.75 4.62 4.86 1wd3A1 PHE 402 HB2 -0.22 -0.02 -0.03 -0.04 3.15 2.84 1wd3A1 PHE 402 HB3 -0.45 0.03 0.07 -0.04 3.06 2.67 1wd3A1 PHE 402 HD2 0.05 0.02 -0.21 -0.04 7.28 7.09 1wd3A1 PHE 402 HE2 0.10 -0.07 -0.12 -0.04 7.38 7.24 1wd3A1 PHE 402 HZ 0.09 0.13 0.00 -0.04 7.32 7.50 1wd3A1 SER 403 H -0.07 0.62 0.26 -0.55 8.46 8.73 1wd3A1 SER 403 HA 0.20 0.29 0.94 -0.75 4.49 5.17 1wd3A1 SER 403 HB2 0.01 0.01 -0.04 -0.04 3.95 3.89 1wd3A1 SER 403 HB3 0.12 0.02 0.07 -0.04 3.93 4.09 1wd3A1 PHE 404 H 0.48 0.27 0.18 -0.55 8.34 8.72 1wd3A1 PHE 404 HA 0.14 0.26 1.01 -0.75 4.62 5.28 1wd3A1 PHE 404 HB2 -0.08 -0.04 0.13 -0.04 3.15 3.12 1wd3A1 PHE 404 HB3 -0.07 0.04 -0.11 -0.04 3.06 2.89 1wd3A1 PHE 404 HD2 -0.04 0.03 -0.17 -0.04 7.28 7.06 1wd3A1 PHE 404 HE2 -0.52 0.01 -0.21 -0.04 7.38 6.62 1wd3A1 PHE 404 HZ -0.47 -0.01 -0.20 -0.04 7.32 6.60 1wd3A1 GLU 405 H 0.17 0.71 0.28 -0.55 8.60 9.21 1wd3A1 GLU 405 HA -0.26 0.26 0.94 -0.75 4.29 4.48 1wd3A1 GLU 405 HB2 -0.60 -0.06 -0.00 -0.04 2.09 1.38 1wd3A1 GLU 405 HB3 -0.08 0.02 0.15 -0.04 1.99 2.03 1wd3A1 GLU 405 HG2 -0.19 0.31 -0.18 -0.04 2.34 2.25 1wd3A1 GLU 405 HG3 -0.58 -0.02 0.07 -0.04 2.34 1.77 1wd3A1 SER 406 H 0.00 0.59 0.27 -0.55 8.46 8.78 1wd3A1 SER 406 HA -0.46 0.15 0.50 -0.75 4.49 3.93 1wd3A1 SER 406 HB2 -0.12 0.05 0.02 -0.04 3.95 3.85 1wd3A1 SER 406 HB3 -0.11 0.24 0.06 -0.04 3.93 4.08 1wd3A1 VAL 407 H -0.42 0.46 0.28 -0.55 8.24 8.01 1wd3A1 VAL 407 HA -0.11 0.11 0.53 -0.75 4.13 3.91 1wd3A1 VAL 407 HB -0.23 0.23 0.23 -0.04 2.12 2.31 1wd3A1 VAL 407 HG13 -0.09 -0.02 -0.13 -0.04 0.97 0.70 1wd3A1 VAL 407 HG23 -0.11 -0.00 -0.21 -0.04 0.95 0.58 1wd3A1 ASP 408 H -0.17 0.16 -0.04 -0.55 8.40 7.81 1wd3A1 ASP 408 HA -0.07 0.11 0.50 -0.75 4.63 4.42 1wd3A1 ASP 408 HB2 -0.04 -0.02 0.02 -0.04 2.71 2.63 1wd3A1 ASP 408 HB3 -0.09 -0.05 -0.03 -0.04 2.70 2.50 1wd3A1 THR 409 H -0.09 -0.02 -0.51 -0.55 8.28 7.12 1wd3A1 THR 409 HA -0.04 0.26 0.88 -0.75 4.39 4.73 1wd3A1 THR 409 HB -0.09 -0.04 0.05 -0.04 4.32 4.19 1wd3A1 THR 409 HG23 -0.03 0.00 -0.11 -0.04 1.22 1.04 1wd3A1 PRO 410 HA -0.10 0.12 0.44 -0.51 4.44 4.39 1wd3A1 PRO 410 HB2 -0.04 -0.03 -0.01 -0.04 2.28 2.17 1wd3A1 PRO 410 HB3 -0.05 -0.01 0.06 -0.04 2.02 1.99 1wd3A1 PRO 410 HG2 -0.04 -0.01 0.01 -0.04 2.03 1.95 1wd3A1 PRO 410 HG3 -0.06 0.17 0.00 -0.04 2.03 2.10 1wd3A1 PRO 410 HD2 -0.04 0.05 0.03 -0.04 3.68 3.68 1wd3A1 PRO 410 HD3 -0.06 0.22 -0.76 -0.04 3.65 3.01 1wd3A1 GLY 411 H -0.15 0.16 0.16 -0.55 8.43 8.05 1wd3A1 GLY 411 HA2 0.04 -0.02 0.36 -0.51 4.01 3.88 1wd3A1 GLY 411 HA3 -0.01 0.16 0.68 -0.51 4.01 4.33 1wd3A1 SER 412 H -0.11 0.42 -0.21 -0.55 8.46 8.02 1wd3A1 SER 412 HA 0.15 0.12 0.92 -0.75 4.49 4.93 1wd3A1 SER 412 HB2 -0.03 0.15 -0.03 -0.04 3.95 4.00 1wd3A1 SER 412 HB3 0.06 -0.00 -0.36 -0.04 3.93 3.58 1wd3A1 TYR 413 H 0.53 0.60 0.28 -0.55 8.29 9.15 1wd3A1 TYR 413 HA 0.27 0.27 1.13 -0.75 4.56 5.48 1wd3A1 TYR 413 HB2 0.40 -0.03 -0.05 -0.04 3.06 3.34 1wd3A1 TYR 413 HB3 0.23 0.06 0.06 -0.04 2.98 3.29 1wd3A1 TYR 413 HD2 0.19 -0.03 -0.32 -0.04 7.15 6.96 1wd3A1 TYR 413 HE2 0.05 0.02 -0.15 -0.04 6.85 6.73 1wd3A1 ILE 414 H 0.31 0.40 0.31 -0.55 8.25 8.72 1wd3A1 ILE 414 HA 0.03 0.22 0.62 -0.75 4.18 4.30 1wd3A1 ILE 414 HB 0.07 -0.08 0.15 -0.04 1.89 1.98 1wd3A1 ILE 414 HG12 -0.43 0.03 -0.12 -0.04 1.49 0.93 1wd3A1 ILE 414 HG13 -0.36 0.04 -0.02 -0.04 1.21 0.83 1wd3A1 ILE 414 HG23 -0.40 -0.01 -0.20 -0.04 0.93 0.29 1wd3A1 ILE 414 HD13 -1.32 -0.01 -0.12 -0.04 0.88 -0.61 1wd3A1 ARG 415 H 0.02 0.66 0.45 -0.55 8.46 9.04 1wd3A1 ARG 415 HA 0.11 0.30 0.73 -0.75 4.34 4.73 1wd3A1 ARG 415 HB2 -0.36 -0.02 -0.15 -0.04 1.90 1.32 1wd3A1 ARG 415 HB3 -0.40 0.00 -0.32 -0.04 1.80 1.04 1wd3A1 ARG 415 HG2 -0.01 -0.08 -0.13 -0.04 1.67 1.40 1wd3A1 ARG 415 HG3 0.02 0.12 0.02 -0.04 1.67 1.79 1wd3A1 ARG 415 HD2 0.01 -0.09 -0.23 -0.04 3.22 2.87 1wd3A1 ARG 415 HD3 0.00 0.02 -0.93 -0.04 3.22 2.27 1wd3A1 HIS 416 H -0.15 0.51 0.27 -0.55 8.41 8.49 1wd3A1 HIS 416 HA 0.04 0.39 0.90 -0.75 4.63 5.21 1wd3A1 HIS 416 HB2 0.09 -0.14 -0.08 -0.04 3.26 3.10 1wd3A1 HIS 416 HB3 0.20 0.03 -0.09 -0.04 3.20 3.29 1wd3A1 HIS 416 HD2 0.14 0.08 0.05 -0.04 6.97 7.20 1wd3A1 HIS 416 HE1 0.15 -0.01 -0.04 -0.04 7.75 7.81 1wd3A1 TYR 417 H 0.15 0.60 0.20 -0.55 8.29 8.68 1wd3A1 TYR 417 HA -0.05 0.07 0.66 -0.75 4.56 4.48 1wd3A1 TYR 417 HB2 -0.03 0.08 -0.21 -0.04 3.06 2.85 1wd3A1 TYR 417 HB3 -0.01 0.04 0.07 -0.04 2.98 3.03 1wd3A1 TYR 417 HD2 -0.02 0.04 -0.03 -0.04 7.15 7.10 1wd3A1 TYR 417 HE2 -0.00 -0.01 -0.03 -0.04 6.85 6.77 1wd3A1 ASN 418 H -0.54 0.20 0.12 -0.55 8.53 7.76 1wd3A1 ASN 418 HA -0.53 0.07 0.33 -0.75 4.76 3.88 1wd3A1 ASN 418 HB2 -0.16 0.16 -0.17 -0.04 2.88 2.67 1wd3A1 ASN 418 HB3 -0.06 0.02 0.28 -0.04 2.79 2.98 1wd3A1 ASN 418 HD21 -0.23 0.00 -0.02 -0.04 7.03 6.74 1wd3A1 ASN 418 HD22 -0.20 0.03 -0.09 -0.04 7.74 7.44 1wd3A1 PHE 419 H -0.35 0.01 -0.32 -0.55 8.34 7.13 1wd3A1 PHE 419 HA -0.04 0.00 0.22 -0.75 4.62 4.05 1wd3A1 PHE 419 HB2 0.30 0.17 -0.03 -0.04 3.15 3.55 1wd3A1 PHE 419 HB3 0.19 0.15 0.19 -0.04 3.06 3.55 1wd3A1 PHE 419 HD2 -0.15 0.02 -0.07 -0.04 7.28 7.04 1wd3A1 PHE 419 HE2 -0.72 0.02 -0.04 -0.04 7.38 6.59 1wd3A1 PHE 419 HZ -0.08 0.09 -0.03 -0.04 7.32 7.26 1wd3A1 GLU 420 H 0.07 0.41 -0.51 -0.55 8.60 8.02 1wd3A1 GLU 420 HA -0.11 0.15 0.89 -0.75 4.29 4.47 1wd3A1 GLU 420 HB2 0.05 0.07 0.10 -0.04 2.09 2.27 1wd3A1 GLU 420 HB3 -0.10 0.06 0.05 -0.04 1.99 1.96 1wd3A1 GLU 420 HG2 0.21 -0.00 0.01 -0.04 2.34 2.51 1wd3A1 GLU 420 HG3 0.15 0.11 -0.08 -0.04 2.34 2.48 1wd3A1 LEU 421 H -0.32 0.64 0.27 -0.55 8.37 8.41 1wd3A1 LEU 421 HA -0.08 0.18 0.72 -0.75 4.35 4.42 1wd3A1 LEU 421 HB2 -0.38 0.06 0.00 -0.04 1.64 1.28 1wd3A1 LEU 421 HB3 -0.41 -0.01 -0.10 -0.04 1.64 1.08 1wd3A1 LEU 421 HG -0.35 -0.08 -0.57 -0.04 1.64 0.60 1wd3A1 LEU 421 HD13 -1.35 -0.01 -0.18 -0.04 0.93 -0.65 1wd3A1 LEU 421 HD23 -0.12 -0.00 -0.41 -0.04 0.89 0.32 1wd3A1 LEU 422 H -0.02 0.82 0.45 -0.55 8.37 9.07 1wd3A1 LEU 422 HA -0.03 0.27 1.10 -0.75 4.35 4.94 1wd3A1 LEU 422 HB2 0.02 -0.04 -0.01 -0.04 1.64 1.57 1wd3A1 LEU 422 HB3 0.01 -0.01 0.04 -0.04 1.64 1.64 1wd3A1 LEU 422 HG 0.04 0.05 -0.30 -0.04 1.64 1.39 1wd3A1 LEU 422 HD13 0.04 -0.03 -0.08 -0.04 0.93 0.83 1wd3A1 LEU 422 HD23 0.00 0.01 -0.10 -0.04 0.89 0.77 1wd3A1 LEU 423 H 0.02 0.55 0.22 -0.55 8.37 8.62 1wd3A1 LEU 423 HA 0.10 0.28 0.75 -0.75 4.35 4.73 1wd3A1 LEU 423 HB2 0.02 -0.00 -0.14 -0.04 1.64 1.48 1wd3A1 LEU 423 HB3 -0.07 0.03 0.13 -0.04 1.64 1.70 1wd3A1 LEU 423 HG -0.04 -0.05 -0.33 -0.04 1.64 1.18 1wd3A1 LEU 423 HD13 0.22 0.05 -0.35 -0.04 0.93 0.80 1wd3A1 LEU 423 HD23 -0.72 0.00 -0.10 -0.04 0.89 0.03 1wd3A1 ASN 424 H 0.21 0.56 0.16 -0.55 8.53 8.91 1wd3A1 ASN 424 HA 0.07 0.15 0.91 -0.75 4.76 5.14 1wd3A1 ASN 424 HB2 0.35 0.03 -0.06 -0.04 2.88 3.15 1wd3A1 ASN 424 HB3 0.13 -0.01 0.03 -0.04 2.79 2.90 1wd3A1 ASN 424 HD21 -0.01 -0.03 -0.13 -0.04 7.03 6.82 1wd3A1 ASN 424 HD22 0.03 0.15 -0.04 -0.04 7.74 7.83 1wd3A1 ALA 425 H 0.02 0.10 0.11 -0.55 8.40 8.08 1wd3A1 ALA 425 HA 0.02 0.15 0.50 -0.75 4.34 4.25 1wd3A1 ALA 425 HB3 -0.05 0.01 0.01 -0.04 1.41 1.34 1wd3A1 ASN 426 H -0.06 0.68 0.38 -0.55 8.53 8.99 1wd3A1 ASN 426 HA -2.10 -0.02 0.54 -0.75 4.76 2.43 1wd3A1 ASN 426 HB2 -0.03 0.05 0.09 -0.04 2.88 2.95 1wd3A1 ASN 426 HB3 0.01 0.11 0.23 -0.04 2.79 3.10 1wd3A1 ASN 426 HD21 0.04 0.01 -0.05 -0.04 7.03 6.99 1wd3A1 ASN 426 HD22 0.02 0.06 -0.02 -0.04 7.74 7.76 1wd3A1 ASP 427 H -0.74 0.10 0.21 -0.55 8.40 7.43 1wd3A1 ASP 427 HA -0.16 0.25 0.72 -0.75 4.63 4.69 1wd3A1 ASP 427 HB2 -0.10 0.02 0.16 -0.04 2.71 2.74 1wd3A1 ASP 427 HB3 -0.15 0.10 0.05 -0.04 2.70 2.66 1wd3A1 GLY 428 H -0.17 0.05 -0.21 -0.55 8.43 7.56 1wd3A1 GLY 428 HA2 0.11 0.05 0.24 -0.51 4.01 3.91 1wd3A1 GLY 428 HA3 -0.04 0.15 0.39 -0.51 4.01 4.01 1wd3A1 THR 429 H -0.15 -0.07 -0.38 -0.55 8.28 7.14 1wd3A1 THR 429 HA -0.18 0.25 0.63 -0.75 4.39 4.34 1wd3A1 THR 429 HB -0.07 -0.03 0.10 -0.04 4.32 4.28 1wd3A1 THR 429 HG23 -0.06 0.06 -0.06 -0.04 1.22 1.12 1wd3A1 LYS 430 H -0.16 0.22 0.17 -0.55 8.42 8.09 1wd3A1 LYS 430 HA -0.22 0.16 0.39 -0.75 4.32 3.89 1wd3A1 LYS 430 HB2 -0.11 0.10 0.14 -0.04 1.87 1.96 1wd3A1 LYS 430 HB3 -0.10 -0.07 0.16 -0.04 1.79 1.74 1wd3A1 LYS 430 HG2 -0.08 -0.04 -0.29 -0.04 1.46 1.01 1wd3A1 LYS 430 HG3 -0.10 0.06 0.03 -0.04 1.46 1.42 1wd3A1 LYS 430 HD2 -0.18 0.05 0.01 -0.04 1.69 1.53 1wd3A1 LYS 430 HD3 -0.16 -0.07 0.00 -0.04 1.68 1.41 1wd3A1 LYS 430 HE2 -0.24 -0.04 0.05 -0.04 2.99 2.72 1wd3A1 LYS 430 HE3 -0.27 0.05 0.05 -0.04 2.99 2.78 1wd3A1 GLN 431 H -0.06 0.07 -0.13 -0.55 8.47 7.80 1wd3A1 GLN 431 HA 0.01 0.13 0.38 -0.75 4.36 4.12 1wd3A1 GLN 431 HB2 0.00 0.01 0.10 -0.04 2.15 2.22 1wd3A1 GLN 431 HB3 0.03 -0.04 0.03 -0.04 2.02 2.00 1wd3A1 GLN 431 HG2 0.05 0.02 -0.01 -0.04 2.40 2.42 1wd3A1 GLN 431 HG3 0.05 0.03 -0.13 -0.04 2.39 2.29 1wd3A1 GLN 431 HE21 0.11 0.06 0.02 -0.04 6.97 7.12 1wd3A1 GLN 431 HE22 0.06 -0.00 0.03 -0.04 7.69 7.74 1wd3A1 PHE 432 H 0.08 0.03 -0.28 -0.55 8.34 7.63 1wd3A1 PHE 432 HA -0.02 0.11 0.36 -0.75 4.62 4.31 1wd3A1 PHE 432 HB2 -0.05 -0.04 0.10 -0.04 3.15 3.12 1wd3A1 PHE 432 HB3 -0.07 0.04 0.08 -0.04 3.06 3.07 1wd3A1 PHE 432 HD2 0.03 0.01 -0.17 -0.04 7.28 7.11 1wd3A1 PHE 432 HE2 -0.06 0.01 -0.19 -0.04 7.38 7.10 1wd3A1 PHE 432 HZ 0.20 0.10 -0.13 -0.04 7.32 7.45 1wd3A1 HIS 433 H 0.06 0.50 -0.21 -0.55 8.41 8.21 1wd3A1 HIS 433 HA -0.06 -0.01 0.23 -0.75 4.63 4.04 1wd3A1 HIS 433 HB2 -0.08 0.14 0.05 -0.04 3.26 3.34 1wd3A1 HIS 433 HB3 -0.15 -0.02 -0.50 -0.04 3.20 2.49 1wd3A1 HIS 433 HD2 0.17 -0.15 -0.13 -0.04 6.97 6.81 1wd3A1 HIS 433 HE1 -0.05 0.02 -0.09 -0.04 7.75 7.58 1wd3A1 GLU 434 H 0.02 0.52 -0.22 -0.55 8.60 8.37 1wd3A1 GLU 434 HA 0.04 0.00 0.47 -0.75 4.29 4.05 1wd3A1 GLU 434 HB2 0.12 0.06 0.14 -0.04 2.09 2.36 1wd3A1 GLU 434 HB3 0.40 -0.05 0.06 -0.04 1.99 2.37 1wd3A1 GLU 434 HG2 0.04 -0.03 0.02 -0.04 2.34 2.33 1wd3A1 GLU 434 HG3 0.03 0.37 0.09 -0.04 2.34 2.79 1wd3A1 ASP 435 H -0.14 0.51 -0.07 -0.55 8.40 8.15 1wd3A1 ASP 435 HA -0.55 -0.01 0.50 -0.75 4.63 3.82 1wd3A1 ASP 435 HB2 -0.40 0.06 0.14 -0.04 2.71 2.46 1wd3A1 ASP 435 HB3 -0.49 0.04 0.21 -0.04 2.70 2.42 1wd3A1 ALA 436 H -0.28 0.30 -0.52 -0.55 8.40 7.35 1wd3A1 ALA 436 HA 0.01 0.25 1.03 -0.75 4.34 4.88 1wd3A1 ALA 436 HB3 -0.35 -0.05 0.05 -0.04 1.41 1.01 1wd3A1 THR 437 H -0.29 0.31 -0.18 -0.55 8.28 7.57 1wd3A1 THR 437 HA -0.06 0.29 1.13 -0.75 4.39 5.01 1wd3A1 THR 437 HB -0.12 0.03 0.17 -0.04 4.32 4.36 1wd3A1 THR 437 HG23 -0.22 -0.01 -0.12 -0.04 1.22 0.82 1wd3A1 PHE 438 H 0.25 0.77 0.40 -0.55 8.34 9.21 1wd3A1 PHE 438 HA 0.21 0.19 0.97 -0.75 4.62 5.24 1wd3A1 PHE 438 HB2 0.32 -0.03 -0.07 -0.04 3.15 3.33 1wd3A1 PHE 438 HB3 0.13 -0.01 -0.26 -0.04 3.06 2.88 1wd3A1 PHE 438 HD2 0.34 0.05 -0.35 -0.04 7.28 7.27 1wd3A1 PHE 438 HE2 0.26 0.10 -0.17 -0.04 7.38 7.53 1wd3A1 PHE 438 HZ 0.21 -0.05 -0.15 -0.04 7.32 7.29 1wd3A1 CYS 439 H 0.24 0.92 0.26 -0.55 8.50 9.37 1wd3A1 CYS 439 HA 0.26 0.09 1.01 -0.75 4.58 5.19 1wd3A1 CYS 439 HB2 0.12 0.04 0.12 -0.04 2.97 3.22 1wd3A1 CYS 439 HB3 0.15 0.15 -0.04 -0.04 2.97 3.19 1wd3A1 PRO 440 HA 0.22 0.07 0.51 -0.51 4.44 4.73 1wd3A1 PRO 440 HB2 0.18 0.05 0.06 -0.04 2.28 2.53 1wd3A1 PRO 440 HB3 0.12 -0.06 0.04 -0.04 2.02 2.08 1wd3A1 PRO 440 HG2 0.51 -0.03 0.05 -0.04 2.03 2.52 1wd3A1 PRO 440 HG3 0.60 0.02 -0.03 -0.04 2.03 2.58 1wd3A1 PRO 440 HD2 0.39 0.12 0.23 -0.04 3.68 4.38 1wd3A1 PRO 440 HD3 0.53 0.21 0.32 -0.04 3.65 4.67 1wd3A1 GLN 441 H 0.15 0.41 0.43 -0.55 8.47 8.92 1wd3A1 GLN 441 HA 0.12 0.04 0.84 -0.75 4.36 4.60 1wd3A1 GLN 441 HB2 0.20 0.10 -0.04 -0.04 2.15 2.37 1wd3A1 GLN 441 HB3 0.24 -0.02 0.07 -0.04 2.02 2.27 1wd3A1 GLN 441 HG2 0.12 0.06 -0.08 -0.04 2.40 2.47 1wd3A1 GLN 441 HG3 0.14 -0.02 0.04 -0.04 2.39 2.51 1wd3A1 GLN 441 HE21 0.15 0.02 0.00 -0.04 6.97 7.11 1wd3A1 GLN 441 HE22 0.10 -0.01 -0.02 -0.04 7.69 7.72 1wd3A1 ALA 442 H 0.07 0.05 -0.13 -0.55 8.40 7.84 1wd3A1 ALA 442 HA 0.02 0.01 0.45 -0.75 4.34 4.07 1wd3A1 ALA 442 HB3 0.03 -0.00 0.07 -0.04 1.41 1.46 1wd3A1 ALA 443 H 0.01 0.42 0.17 -0.55 8.40 8.46 1wd3A1 ALA 443 HA -0.01 0.09 0.12 -0.75 4.34 3.78 1wd3A1 ALA 443 HB3 -0.03 -0.05 -0.59 -0.04 1.41 0.71 1wd3A1 LEU 444 H -0.09 0.22 0.05 -0.55 8.37 8.00 1wd3A1 LEU 444 HA -0.04 0.11 0.39 -0.75 4.35 4.06 1wd3A1 LEU 444 HB2 -0.13 0.06 0.03 -0.04 1.64 1.56 1wd3A1 LEU 444 HB3 -0.06 0.03 -0.09 -0.04 1.64 1.48 1wd3A1 LEU 444 HG -0.20 0.03 -0.03 -0.04 1.64 1.40 1wd3A1 LEU 444 HD13 -0.15 -0.01 -0.17 -0.04 0.93 0.56 1wd3A1 LEU 444 HD23 -0.04 0.02 -0.09 -0.04 0.89 0.74 1wd3A1 ASN 445 H -0.08 0.08 -0.32 -0.55 8.53 7.66 1wd3A1 ASN 445 HA -0.04 0.24 0.73 -0.75 4.76 4.93 1wd3A1 ASN 445 HB2 -0.05 0.01 0.07 -0.04 2.88 2.87 1wd3A1 ASN 445 HB3 -0.08 -0.01 -0.23 -0.04 2.79 2.43 1wd3A1 ASN 445 HD21 -0.09 0.07 -0.02 -0.04 7.03 6.95 1wd3A1 ASN 445 HD22 -0.08 -0.06 -0.03 -0.04 7.74 7.54 1wd3A1 GLY 446 H -0.03 0.44 -0.66 -0.55 8.43 7.63 1wd3A1 GLY 446 HA2 -0.01 0.08 0.22 -0.51 4.01 3.79 1wd3A1 GLY 446 HA3 -0.02 0.10 0.40 -0.51 4.01 3.99 1wd3A1 GLU 447 H -0.04 0.01 -0.62 -0.55 8.60 7.40 1wd3A1 GLU 447 HA -0.02 0.19 0.90 -0.75 4.29 4.60 1wd3A1 GLU 447 HB2 -0.05 -0.03 0.02 -0.04 2.09 1.99 1wd3A1 GLU 447 HB3 -0.03 0.01 -0.04 -0.04 1.99 1.88 1wd3A1 GLU 447 HG2 -0.02 0.02 -0.09 -0.04 2.34 2.20 1wd3A1 GLU 447 HG3 -0.03 0.12 -0.21 -0.04 2.34 2.19 1wd3A1 GLY 448 H -0.01 0.23 0.06 -0.55 8.43 8.17 1wd3A1 GLY 448 HA2 -0.01 -0.02 0.41 -0.51 4.01 3.88 1wd3A1 GLY 448 HA3 0.01 0.27 0.62 -0.51 4.01 4.40 1wd3A1 THR 449 H 0.06 0.81 0.47 -0.55 8.28 9.06 1wd3A1 THR 449 HA 0.03 0.13 1.10 -0.75 4.39 4.90 1wd3A1 THR 449 HB -0.05 -0.08 -0.06 -0.04 4.32 4.09 1wd3A1 THR 449 HG23 0.13 0.02 -0.11 -0.04 1.22 1.23 1wd3A1 SER 450 H 0.10 0.73 0.33 -0.55 8.46 9.08 1wd3A1 SER 450 HA 0.16 0.40 0.99 -0.75 4.49 5.28 1wd3A1 SER 450 HB2 0.12 0.05 0.01 -0.04 3.95 4.09 1wd3A1 SER 450 HB3 0.12 0.03 -0.00 -0.04 3.93 4.04 1wd3A1 LEU 451 H 0.16 0.24 0.11 -0.55 8.37 8.33 1wd3A1 LEU 451 HA 0.14 0.17 0.68 -0.75 4.35 4.58 1wd3A1 LEU 451 HB2 -0.80 -0.05 0.13 -0.04 1.64 0.88 1wd3A1 LEU 451 HB3 -0.43 0.02 -0.14 -0.04 1.64 1.05 1wd3A1 LEU 451 HG -0.18 -0.03 -0.23 -0.04 1.64 1.16 1wd3A1 LEU 451 HD13 -1.44 0.00 -0.14 -0.04 0.93 -0.69 1wd3A1 LEU 451 HD23 0.24 0.01 -0.25 -0.04 0.89 0.85 1wd3A1 ARG 452 H 0.17 0.65 0.22 -0.55 8.46 8.95 1wd3A1 ARG 452 HA -0.37 0.16 0.76 -0.75 4.34 4.13 1wd3A1 ARG 452 HB2 -0.21 -0.03 0.04 -0.04 1.90 1.66 1wd3A1 ARG 452 HB3 -0.04 0.02 0.14 -0.04 1.80 1.88 1wd3A1 ARG 452 HG2 -0.28 0.13 -0.08 -0.04 1.67 1.40 1wd3A1 ARG 452 HG3 -1.01 0.06 -0.00 -0.04 1.67 0.67 1wd3A1 ARG 452 HD2 -0.17 0.08 0.07 -0.04 3.22 3.16 1wd3A1 ARG 452 HD3 -0.06 -0.07 -0.00 -0.04 3.22 3.05 1wd3A1 SER 453 H 0.02 0.75 0.30 -0.55 8.46 8.98 1wd3A1 SER 453 HA 0.15 0.08 0.52 -0.75 4.49 4.49 1wd3A1 SER 453 HB2 0.29 -0.01 0.01 -0.04 3.95 4.20 1wd3A1 SER 453 HB3 0.08 0.33 0.08 -0.04 3.93 4.37 1wd3A1 TRP 454 H 0.05 0.63 0.36 -0.55 7.97 8.47 1wd3A1 TRP 454 HA -0.21 0.13 0.47 -0.75 4.62 4.26 1wd3A1 TRP 454 HB2 -0.12 -0.06 -0.08 -0.04 3.23 2.93 1wd3A1 TRP 454 HB3 -0.14 0.06 0.12 -0.04 3.23 3.23 1wd3A1 TRP 454 HD1 -0.14 0.00 -0.03 -0.04 7.22 7.01 1wd3A1 TRP 454 HE1 -0.07 -0.01 -0.03 -0.04 10.20 10.06 1wd3A1 TRP 454 HE3 -0.02 0.03 -0.09 -0.04 7.59 7.48 1wd3A1 TRP 454 HZ2 -0.00 -0.03 -0.07 -0.04 7.44 7.30 1wd3A1 TRP 454 HZ3 0.02 -0.05 -0.02 -0.04 7.13 7.04 1wd3A1 TRP 454 HH2 -0.02 0.01 -0.01 -0.04 7.19 7.13 1wd3A1 SER 455 H 0.26 0.17 0.02 -0.55 8.46 8.36 1wd3A1 SER 455 HA -0.42 0.13 0.49 -0.75 4.49 3.94 1wd3A1 SER 455 HB2 0.22 -0.03 0.02 -0.04 3.95 4.11 1wd3A1 SER 455 HB3 0.47 0.01 0.05 -0.04 3.93 4.42 1wd3A1 TYR 456 H 0.15 0.07 -0.46 -0.55 8.29 7.49 1wd3A1 TYR 456 HA 0.04 0.17 0.74 -0.75 4.56 4.76 1wd3A1 TYR 456 HB2 -0.07 -0.02 0.09 -0.04 3.06 3.01 1wd3A1 TYR 456 HB3 -0.01 -0.05 0.09 -0.04 2.98 2.98 1wd3A1 TYR 456 HD2 0.15 -0.06 -0.15 -0.04 7.15 7.04 1wd3A1 TYR 456 HE2 0.26 0.07 -0.03 -0.04 6.85 7.10 1wd3A1 PRO 457 HA -0.21 0.30 0.45 -0.51 4.44 4.48 1wd3A1 PRO 457 HB2 -0.20 -0.14 0.02 -0.04 2.28 1.92 1wd3A1 PRO 457 HB3 -0.47 0.18 0.10 -0.04 2.02 1.79 1wd3A1 PRO 457 HG2 -0.06 -0.10 0.05 -0.04 2.03 1.87 1wd3A1 PRO 457 HG3 -0.55 0.03 0.04 -0.04 2.03 1.51 1wd3A1 PRO 457 HD2 -0.01 0.11 -0.09 -0.04 3.68 3.65 1wd3A1 PRO 457 HD3 -0.58 0.40 -0.34 -0.04 3.65 3.09 1wd3A1 THR 458 H 0.02 0.06 -0.54 -0.55 8.28 7.27 1wd3A1 THR 458 HA 0.05 0.09 0.65 -0.75 4.39 4.43 1wd3A1 THR 458 HB 0.01 -0.01 0.07 -0.04 4.32 4.36 1wd3A1 THR 458 HG23 0.02 0.01 -0.03 -0.04 1.22 1.19 1wd3A1 ARG 459 H -0.00 0.54 -0.13 -0.55 8.46 8.31 1wd3A1 ARG 459 HA 0.22 0.36 0.71 -0.75 4.34 4.87 1wd3A1 ARG 459 HB2 0.03 0.04 0.00 -0.04 1.90 1.93 1wd3A1 ARG 459 HB3 0.07 -0.07 -0.42 -0.04 1.80 1.34 1wd3A1 ARG 459 HG2 -0.08 -0.04 -0.51 -0.04 1.67 1.00 1wd3A1 ARG 459 HG3 -0.05 -0.15 -0.47 -0.04 1.67 0.96 1wd3A1 ARG 459 HD2 -0.28 -0.07 -0.07 -0.04 3.22 2.75 1wd3A1 ARG 459 HD3 -0.42 0.26 -0.04 -0.04 3.22 2.97 1wd3A1 TYR 460 H 0.40 0.65 0.21 -0.55 8.29 9.01 1wd3A1 TYR 460 HA 0.27 0.15 1.02 -0.75 4.56 5.24 1wd3A1 TYR 460 HB2 0.13 0.03 -0.07 -0.04 3.06 3.10 1wd3A1 TYR 460 HB3 0.14 0.04 0.01 -0.04 2.98 3.13 1wd3A1 TYR 460 HD2 0.21 -0.01 -0.39 -0.04 7.15 6.92 1wd3A1 TYR 460 HE2 0.12 -0.01 -0.14 -0.04 6.85 6.77 1wd3A1 PHE 461 H 0.49 0.47 0.28 -0.55 8.34 9.03 1wd3A1 PHE 461 HA -0.05 0.07 0.49 -0.75 4.62 4.37 1wd3A1 PHE 461 HB2 0.04 -0.09 0.22 -0.04 3.15 3.27 1wd3A1 PHE 461 HB3 -0.10 0.00 -0.06 -0.04 3.06 2.86 1wd3A1 PHE 461 HD2 -0.58 0.02 -0.08 -0.04 7.28 6.60 1wd3A1 PHE 461 HE2 -2.05 0.01 -0.16 -0.04 7.38 5.13 1wd3A1 PHE 461 HZ -0.96 -0.01 -0.13 -0.04 7.32 6.18 1wd3A1 ARG 462 H 0.07 0.34 0.38 -0.55 8.46 8.70 1wd3A1 ARG 462 HA 0.11 0.36 0.74 -0.75 4.34 4.80 1wd3A1 ARG 462 HB2 0.09 0.08 -0.33 -0.04 1.90 1.70 1wd3A1 ARG 462 HB3 0.16 -0.13 0.02 -0.04 1.80 1.80 1wd3A1 ARG 462 HG2 -0.21 0.02 -0.17 -0.04 1.67 1.26 1wd3A1 ARG 462 HG3 0.01 -0.03 -0.17 -0.04 1.67 1.44 1wd3A1 ARG 462 HD2 0.14 0.06 -0.18 -0.04 3.22 3.20 1wd3A1 ARG 462 HD3 0.08 -0.02 -0.80 -0.04 3.22 2.43 1wd3A1 HIS 463 H 0.02 0.42 0.21 -0.55 8.41 8.52 1wd3A1 HIS 463 HA 0.11 0.36 0.84 -0.75 4.63 5.19 1wd3A1 HIS 463 HB2 0.03 -0.13 -0.13 -0.04 3.26 3.00 1wd3A1 HIS 463 HB3 0.16 0.01 -0.10 -0.04 3.20 3.23 1wd3A1 HIS 463 HD2 0.00 0.15 0.06 -0.04 6.97 7.13 1wd3A1 HIS 463 HE1 -0.37 -0.02 -0.05 -0.04 7.75 7.27 1wd3A1 TYR 464 H 0.32 0.73 0.29 -0.55 8.29 9.08 1wd3A1 TYR 464 HA 0.01 0.10 0.75 -0.75 4.56 4.66 1wd3A1 TYR 464 HB2 0.11 0.16 -0.18 -0.04 3.06 3.12 1wd3A1 TYR 464 HB3 0.25 0.01 0.09 -0.04 2.98 3.29 1wd3A1 TYR 464 HD2 0.05 0.07 -0.06 -0.04 7.15 7.16 1wd3A1 TYR 464 HE2 0.02 -0.02 -0.07 -0.04 6.85 6.74 1wd3A1 GLU 465 H -0.28 0.20 0.11 -0.55 8.60 8.08 1wd3A1 GLU 465 HA -0.12 0.04 0.33 -0.75 4.29 3.78 1wd3A1 GLU 465 HB2 0.07 0.25 0.05 -0.04 2.09 2.43 1wd3A1 GLU 465 HB3 -0.00 0.00 0.23 -0.04 1.99 2.18 1wd3A1 GLU 465 HG2 -0.23 0.00 0.03 -0.04 2.34 2.10 1wd3A1 GLU 465 HG3 -0.81 -0.04 -0.17 -0.04 2.34 1.27 1wd3A1 ASN 466 H 0.01 0.04 -0.28 -0.55 8.53 7.75 1wd3A1 ASN 466 HA 0.02 -0.01 0.19 -0.75 4.76 4.21 1wd3A1 ASN 466 HB2 0.04 0.22 0.00 -0.04 2.88 3.10 1wd3A1 ASN 466 HB3 0.03 0.08 0.25 -0.04 2.79 3.11 1wd3A1 ASN 466 HD21 0.16 -0.01 -0.07 -0.04 7.03 7.06 1wd3A1 ASN 466 HD22 0.07 0.05 -0.09 -0.04 7.74 7.72 1wd3A1 VAL 467 H 0.13 0.29 -0.40 -0.55 8.24 7.71 1wd3A1 VAL 467 HA -0.06 0.13 1.01 -0.75 4.13 4.45 1wd3A1 VAL 467 HB 0.12 0.09 0.09 -0.04 2.12 2.38 1wd3A1 VAL 467 HG13 -0.47 0.03 0.02 -0.04 0.97 0.51 1wd3A1 VAL 467 HG23 0.03 0.02 -0.08 -0.04 0.95 0.88 1wd3A1 LEU 468 H -0.25 0.68 0.33 -0.55 8.37 8.58 1wd3A1 LEU 468 HA -0.10 0.21 0.85 -0.75 4.35 4.56 1wd3A1 LEU 468 HB2 -0.27 0.10 -0.12 -0.04 1.64 1.30 1wd3A1 LEU 468 HB3 -0.44 -0.03 -0.10 -0.04 1.64 1.03 1wd3A1 LEU 468 HG -0.35 0.01 -0.16 -0.04 1.64 1.09 1wd3A1 LEU 468 HD13 -0.15 0.03 -0.24 -0.04 0.93 0.53 1wd3A1 LEU 468 HD23 -0.02 -0.02 -0.44 -0.04 0.89 0.37 1wd3A1 TYR 469 H -0.03 0.63 0.44 -0.55 8.29 8.78 1wd3A1 TYR 469 HA -0.25 -0.01 0.94 -0.75 4.56 4.48 1wd3A1 TYR 469 HB2 -0.23 0.06 -0.00 -0.04 3.06 2.85 1wd3A1 TYR 469 HB3 -0.70 0.11 0.05 -0.04 2.98 2.40 1wd3A1 TYR 469 HD2 -0.51 0.13 -0.03 -0.04 7.15 6.70 1wd3A1 TYR 469 HE2 -0.04 0.06 -0.00 -0.04 6.85 6.84 1wd3A1 ALA 470 H 0.09 0.71 0.07 -0.55 8.40 8.71 1wd3A1 ALA 470 HA 0.14 0.22 0.50 -0.75 4.34 4.44 1wd3A1 ALA 470 HB3 0.12 -0.04 -0.01 -0.04 1.41 1.44 1wd3A1 ALA 471 H 0.22 0.65 -0.00 -0.55 8.40 8.72 1wd3A1 ALA 471 HA 0.18 0.11 0.93 -0.75 4.34 4.80 1wd3A1 ALA 471 HB3 0.29 0.01 -0.09 -0.04 1.41 1.58 1wd3A1 SER 472 H 0.01 0.05 0.10 -0.55 8.46 8.07 1wd3A1 SER 472 HA 0.13 0.35 0.91 -0.75 4.49 5.13 1wd3A1 SER 472 HB2 -0.10 0.03 0.03 -0.04 3.95 3.88 1wd3A1 SER 472 HB3 -0.07 -0.07 -0.11 -0.04 3.93 3.65 1wd3A1 ASN 473 H -0.41 0.17 0.10 -0.55 8.53 7.84 1wd3A1 ASN 473 HA -1.56 0.09 0.43 -0.75 4.76 2.97 1wd3A1 ASN 473 HB2 -1.30 0.01 0.10 -0.04 2.88 1.64 1wd3A1 ASN 473 HB3 -0.47 -0.04 0.25 -0.04 2.79 2.49 1wd3A1 ASN 473 HD21 -0.14 0.04 -0.12 -0.04 7.03 6.77 1wd3A1 ASN 473 HD22 -0.21 -0.16 0.09 -0.04 7.74 7.42 1wd3A1 GLY 474 H -0.27 0.76 0.13 -0.55 8.43 8.50 1wd3A1 GLY 474 HA2 -0.15 -0.08 0.37 -0.51 4.01 3.64 1wd3A1 GLY 474 HA3 -0.17 0.08 0.70 -0.51 4.01 4.12 1wd3A1 GLY 475 H -0.15 0.26 0.11 -0.55 8.43 8.11 1wd3A1 GLY 475 HA2 -0.14 0.07 0.29 -0.51 4.01 3.73 1wd3A1 GLY 475 HA3 -0.19 0.04 0.39 -0.51 4.01 3.74 1wd3A1 VAL 476 H -0.16 0.18 0.12 -0.55 8.24 7.83 1wd3A1 VAL 476 HA -0.12 0.13 0.53 -0.75 4.13 3.92 1wd3A1 VAL 476 HB -0.07 0.00 0.08 -0.04 2.12 2.08 1wd3A1 VAL 476 HG13 -0.06 0.03 -0.02 -0.04 0.97 0.89 1wd3A1 VAL 476 HG23 -0.09 0.05 -0.02 -0.04 0.95 0.84 1wd3A1 GLN 477 H -0.35 0.03 -0.20 -0.55 8.47 7.41 1wd3A1 GLN 477 HA -0.38 0.19 0.73 -0.75 4.36 4.14 1wd3A1 GLN 477 HB2 -1.04 0.00 -0.00 -0.04 2.15 1.06 1wd3A1 GLN 477 HB3 -2.00 -0.09 -0.02 -0.04 2.02 -0.12 1wd3A1 GLN 477 HG2 -0.31 0.09 -0.02 -0.04 2.40 2.12 1wd3A1 GLN 477 HG3 -0.25 0.05 -0.03 -0.04 2.39 2.11 1wd3A1 GLN 477 HE21 0.04 0.05 -0.04 -0.04 6.97 6.98 1wd3A1 GLN 477 HE22 0.03 0.04 -0.08 -0.04 7.69 7.64 1wd3A1 THR 478 H -0.37 0.19 0.14 -0.55 8.28 7.69 1wd3A1 THR 478 HA -0.24 0.12 0.35 -0.75 4.39 3.86 1wd3A1 THR 478 HB -0.04 0.02 0.04 -0.04 4.32 4.30 1wd3A1 THR 478 HG23 -0.06 0.02 0.08 -0.04 1.22 1.21 1wd3A1 PHE 479 H -0.95 0.08 -0.25 -0.55 8.34 6.66 1wd3A1 PHE 479 HA -1.73 0.12 0.43 -0.75 4.62 2.68 1wd3A1 PHE 479 HB2 -0.69 0.09 0.04 -0.04 3.15 2.56 1wd3A1 PHE 479 HB3 -1.07 0.00 0.01 -0.04 3.06 1.96 1wd3A1 PHE 479 HD2 -0.45 -0.00 -0.20 -0.04 7.28 6.58 1wd3A1 PHE 479 HE2 -0.07 0.06 -0.05 -0.04 7.38 7.27 1wd3A1 PHE 479 HZ 0.14 0.08 -0.04 -0.04 7.32 7.46 1wd3A1 ASP 480 H -0.53 0.48 -0.79 -0.55 8.40 7.02 1wd3A1 ASP 480 HA -0.04 0.20 0.62 -0.75 4.63 4.65 1wd3A1 ASP 480 HB2 -0.29 0.19 -0.15 -0.04 2.71 2.42 1wd3A1 ASP 480 HB3 -0.19 0.03 -0.34 -0.04 2.70 2.16 1wd3A1 SER 481 H -0.25 0.26 -0.37 -0.55 8.46 7.55 1wd3A1 SER 481 HA -0.08 -0.07 0.39 -0.75 4.49 3.98 1wd3A1 SER 481 HB2 -0.03 0.17 0.18 -0.04 3.95 4.23 1wd3A1 SER 481 HB3 0.08 0.07 0.06 -0.04 3.93 4.11 1wd3A1 LYS 482 H -0.05 0.10 0.22 -0.55 8.42 8.13 1wd3A1 LYS 482 HA -0.05 0.12 0.46 -0.75 4.32 4.09 1wd3A1 LYS 482 HB2 -0.04 -0.05 0.11 -0.04 1.87 1.85 1wd3A1 LYS 482 HB3 -0.04 0.01 0.05 -0.04 1.79 1.77 1wd3A1 LYS 482 HG2 -0.19 0.02 -0.25 -0.04 1.46 0.99 1wd3A1 LYS 482 HG3 -0.12 -0.07 0.03 -0.04 1.46 1.27 1wd3A1 LYS 482 HD2 -0.07 -0.07 0.02 -0.04 1.69 1.53 1wd3A1 LYS 482 HD3 -0.08 0.09 0.03 -0.04 1.68 1.68 1wd3A1 LYS 482 HE2 -0.15 0.12 0.01 -0.04 2.99 2.93 1wd3A1 LYS 482 HE3 -0.11 -0.08 0.03 -0.04 2.99 2.79 1wd3A1 THR 483 H 0.03 0.01 -0.24 -0.55 8.28 7.53 1wd3A1 THR 483 HA 0.03 0.01 0.43 -0.75 4.39 4.11 1wd3A1 THR 483 HB 0.07 0.03 0.07 -0.04 4.32 4.45 1wd3A1 THR 483 HG23 0.04 0.01 -0.10 -0.04 1.22 1.12 1wd3A1 SER 484 H 0.04 0.14 0.25 -0.55 8.46 8.34 1wd3A1 SER 484 HA 0.01 -0.03 0.35 -0.75 4.49 4.06 1wd3A1 SER 484 HB2 0.03 -0.03 -0.09 -0.04 3.95 3.82 1wd3A1 SER 484 HB3 0.01 0.28 -0.00 -0.04 3.93 4.18 1wd3A1 PHE 485 H 0.15 0.50 -0.39 -0.55 8.34 8.04 1wd3A1 PHE 485 HA -0.07 0.16 0.21 -0.75 4.62 4.17 1wd3A1 PHE 485 HB2 -0.05 0.16 0.04 -0.04 3.15 3.26 1wd3A1 PHE 485 HB3 -0.07 -0.10 0.11 -0.04 3.06 2.95 1wd3A1 PHE 485 HD2 -0.08 0.05 -0.23 -0.04 7.28 6.99 1wd3A1 PHE 485 HE2 -0.12 0.02 -0.41 -0.04 7.38 6.83 1wd3A1 PHE 485 HZ 0.01 0.08 -0.14 -0.04 7.32 7.22 1wd3A1 ASN 486 H 0.11 0.13 -0.08 -0.55 8.53 8.15 1wd3A1 ASN 486 HA -0.17 0.08 0.25 -0.75 4.76 4.17 1wd3A1 ASN 486 HB2 -0.01 -0.06 0.04 -0.04 2.88 2.81 1wd3A1 ASN 486 HB3 -0.05 0.02 -0.21 -0.04 2.79 2.50 1wd3A1 ASN 486 HD21 -0.01 0.52 0.14 -0.04 7.03 7.64 1wd3A1 ASN 486 HD22 -0.02 -0.01 -0.05 -0.04 7.74 7.61 1wd3A1 ASN 487 H -0.09 0.05 -0.37 -0.55 8.53 7.58 1wd3A1 ASN 487 HA -0.13 0.05 0.46 -0.75 4.76 4.39 1wd3A1 ASN 487 HB2 -0.06 0.06 0.12 -0.04 2.88 2.96 1wd3A1 ASN 487 HB3 -0.04 -0.05 -0.01 -0.04 2.79 2.64 1wd3A1 ASN 487 HD21 -0.01 0.02 0.04 -0.04 7.03 7.04 1wd3A1 ASN 487 HD22 -0.00 -0.01 0.07 -0.04 7.74 7.75 1wd3A1 ASP 488 H -0.23 0.63 -0.04 -0.55 8.40 8.21 1wd3A1 ASP 488 HA -0.39 -0.07 0.46 -0.75 4.63 3.88 1wd3A1 ASP 488 HB2 -0.33 0.11 0.11 -0.04 2.71 2.56 1wd3A1 ASP 488 HB3 -0.55 -0.03 0.20 -0.04 2.70 2.27 1wd3A1 VAL 489 H -0.43 0.27 -0.55 -0.55 8.24 6.97 1wd3A1 VAL 489 HA -0.12 0.33 0.99 -0.75 4.13 4.57 1wd3A1 VAL 489 HB -0.21 -0.07 0.14 -0.04 2.12 1.94 1wd3A1 VAL 489 HG13 -0.92 0.06 -0.18 -0.04 0.97 -0.11 1wd3A1 VAL 489 HG23 -0.56 -0.02 -0.12 -0.04 0.95 0.22 1wd3A1 SER 490 H -0.50 0.41 -0.13 -0.55 8.46 7.70 1wd3A1 SER 490 HA -0.15 0.21 0.96 -0.75 4.49 4.76 1wd3A1 SER 490 HB2 -0.21 0.06 0.22 -0.04 3.95 3.97 1wd3A1 SER 490 HB3 -0.13 0.10 -0.01 -0.04 3.93 3.85 1wd3A1 PHE 491 H 0.08 0.70 0.38 -0.55 8.34 8.95 1wd3A1 PHE 491 HA -0.02 0.28 1.01 -0.75 4.62 5.14 1wd3A1 PHE 491 HB2 -0.02 -0.06 -0.03 -0.04 3.15 3.00 1wd3A1 PHE 491 HB3 -0.01 -0.03 -0.15 -0.04 3.06 2.84 1wd3A1 PHE 491 HD2 -0.02 0.03 -0.34 -0.04 7.28 6.91 1wd3A1 PHE 491 HE2 0.08 0.04 -0.19 -0.04 7.38 7.26 1wd3A1 PHE 491 HZ 0.15 -0.04 -0.19 -0.04 7.32 7.20 1wd3A1 GLU 492 H 0.09 0.60 0.25 -0.55 8.60 8.99 1wd3A1 GLU 492 HA 0.05 -0.00 0.72 -0.75 4.29 4.30 1wd3A1 GLU 492 HB2 0.02 0.03 0.12 -0.04 2.09 2.22 1wd3A1 GLU 492 HB3 0.04 0.03 -0.07 -0.04 1.99 1.95 1wd3A1 GLU 492 HG2 -0.00 0.05 -0.16 -0.04 2.34 2.18 1wd3A1 GLU 492 HG3 0.00 0.01 -0.05 -0.04 2.34 2.27 1wd3A1 ILE 493 H 0.04 0.11 0.21 -0.55 8.25 8.06 1wd3A1 ILE 493 HA 0.15 0.15 0.71 -0.75 4.18 4.44 1wd3A1 ILE 493 HB 0.00 -0.03 0.16 -0.04 1.89 1.99 1wd3A1 ILE 493 HG12 0.21 0.02 -0.08 -0.04 1.49 1.60 1wd3A1 ILE 493 HG13 0.03 -0.06 0.05 -0.04 1.21 1.19 1wd3A1 ILE 493 HG23 0.18 0.02 -0.12 -0.04 0.93 0.97 1wd3A1 ILE 493 HD13 -0.46 0.00 -0.06 -0.04 0.88 0.33 1wd3A1 GLU 494 H 0.14 0.65 0.40 -0.55 8.60 9.23 1wd3A1 GLU 494 HA 0.04 0.16 0.96 -0.75 4.29 4.70 1wd3A1 GLU 494 HB2 0.10 0.07 -0.01 -0.04 2.09 2.22 1wd3A1 GLU 494 HB3 0.02 -0.09 0.13 -0.04 1.99 2.00 1wd3A1 GLU 494 HG2 0.06 0.05 -0.37 -0.04 2.34 2.04 1wd3A1 GLU 494 HG3 0.13 0.08 -0.34 -0.04 2.34 2.17 1wd3A1 THR 495 H -0.03 0.09 0.15 -0.55 8.28 7.94 1wd3A1 THR 495 HA -0.01 0.09 0.48 -0.75 4.39 4.19 1wd3A1 THR 495 HB -0.11 -0.01 0.03 -0.04 4.32 4.19 1wd3A1 THR 495 HG23 -0.05 0.04 0.02 -0.04 1.22 1.20 1wd3A1 ALA 496 H -0.02 0.20 0.15 -0.55 8.40 8.18 1wd3A1 ALA 496 HA -0.05 0.13 0.25 -0.75 4.34 3.91 1wd3A1 ALA 496 HB3 0.01 -0.02 -0.26 -0.04 1.41 1.10 1wd3A1 PHE 497 H 0.02 0.28 0.06 -0.55 8.34 8.15 1wd3A1 PHE 497 HA -0.08 0.10 0.36 -0.75 4.62 4.24 1wd3A1 PHE 497 HB2 -0.14 0.16 0.06 -0.04 3.15 3.19 1wd3A1 PHE 497 HB3 -0.11 -0.04 -0.07 -0.04 3.06 2.79 1wd3A1 PHE 497 HD2 -0.20 0.06 -0.07 -0.04 7.28 7.03 1wd3A1 PHE 497 HE2 -1.05 -0.07 -0.16 -0.04 7.38 6.07 1wd3A1 PHE 497 HZ -0.50 0.12 -0.09 -0.04 7.32 6.81 1wd3A1 ALA 498 H 0.04 0.11 -0.31 -0.55 8.40 7.69 1wd3A1 ALA 498 HA 0.01 0.10 0.31 -0.75 4.34 4.00 1wd3A1 ALA 498 HB3 -0.04 0.00 -0.06 -0.04 1.41 1.27 1wd3A1 SER 499 H -0.00 0.28 -1.32 -0.55 8.46 6.88 1wd3A1 SER 499 HA -0.02 0.11 0.06 -0.75 4.49 3.88 1wd3A1 SER 499 HB2 -0.00 -0.01 -0.23 -0.04 3.95 3.67 1wd3A1 SER 499 HB3 -0.01 0.29 0.16 -0.04 3.93 4.33