============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 77 rings ring int. center anis. iso. PHE 4 1.000 14.318 0.042 -17.745 -99.200 -91.000 PHE 15 1.000 27.378 -10.452 -22.529 -99.200 -91.000 TYR 26 0.840 18.635 -18.501 -21.855 -99.200 -91.000 TYR 34 0.840 21.473 -13.452 -30.484 -99.200 -91.000 PHE 40 1.000 6.523 -18.188 -25.527 -99.200 -91.000 TRP 55 1.040 3.174 -21.314 -37.657 -99.200 -91.000 TRP6 55 1.020 3.614 -19.199 -36.700 -99.200 -91.000 TYR 64 0.840 5.499 -28.267 -36.487 -99.200 -91.000 PHE 66 1.000 8.653 -23.063 -38.591 -99.200 -91.000 PHE 74 1.000 21.047 -11.366 -38.825 -99.200 -91.000 HIS 75 0.900 21.137 -6.115 -33.436 -99.200 -91.000 PHE 80 1.000 28.197 -9.164 -39.950 -99.200 -91.000 PHE 86 1.000 15.517 -14.393 -40.770 -99.200 -91.000 PHE 93 1.000 25.874 -20.346 -37.615 -99.200 -91.000 PHE 95 1.000 16.167 -24.926 -35.728 -99.200 -91.000 HIS 103 0.900 27.602 -25.451 -38.445 -99.200 -91.000 TYR 105 0.840 31.150 -20.278 -36.106 -99.200 -91.000 HIS 106 0.900 28.430 -29.689 -31.918 -99.200 -91.000 TYR 113 0.840 26.134 -26.345 -29.215 -99.200 -91.000 TYR 115 0.840 16.005 -24.953 -21.896 -99.200 -91.000 PHE 116 1.000 19.705 -28.851 -30.652 -99.200 -91.000 PHE 121 1.000 14.169 -28.418 -30.181 -99.200 -91.000 HIS 134 0.900 13.250 -14.273 -48.830 -99.200 -91.000 PHE 147 1.000 9.627 -27.874 -33.732 -99.200 -91.000 PHE 155 1.000 16.430 -24.542 -27.302 -99.200 -91.000 TYR 159 0.840 23.643 -17.493 -31.961 -99.200 -91.000 TYR 163 0.840 29.253 -11.380 -35.722 -99.200 -91.000 PHE 186 1.000 15.945 -2.432 -26.452 -99.200 -91.000 PHE 188 1.000 27.733 -6.857 -26.192 -99.200 -91.000 TYR 191 0.840 30.517 -8.159 -19.174 -99.200 -91.000 TYR 199 0.840 22.358 -5.032 -23.521 -99.200 -91.000 HIS 202 0.900 18.319 -3.272 -35.708 -99.200 -91.000 TYR 205 0.840 12.639 -5.492 -33.487 -99.200 -91.000 TRP 206 1.040 11.548 -8.108 -36.778 -99.200 -91.000 TRP6 206 1.020 9.274 -8.605 -36.370 -99.200 -91.000 PHE 217 1.000 19.981 -5.813 -19.091 -99.200 -91.000 TYR 227 0.840 14.480 0.052 -0.806 -99.200 -91.000 PHE 240 1.000 16.876 -12.861 -8.068 -99.200 -91.000 HIS 258 0.900 4.989 -3.524 -12.719 -99.200 -91.000 TYR 267 0.840 14.388 -29.272 -8.133 -99.200 -91.000 PHE 270 1.000 14.948 -36.864 -1.178 -99.200 -91.000 PHE 277 1.000 19.998 -39.449 -0.063 -99.200 -91.000 TYR 288 0.840 5.071 -39.249 5.327 -99.200 -91.000 TYR 300 0.840 10.246 -19.538 -0.694 -99.200 -91.000 TRP 316 1.040 -1.741 -26.248 -20.291 -99.200 -91.000 TRP6 316 1.020 -1.688 -28.502 -21.007 -99.200 -91.000 TYR 318 0.840 -1.261 -27.495 -9.012 -99.200 -91.000 TYR 325 0.840 5.159 -38.066 0.404 -99.200 -91.000 TYR 327 0.840 6.884 -30.998 10.958 -99.200 -91.000 PHE 341 1.000 19.532 -46.689 5.906 -99.200 -91.000 PHE 345 1.000 20.372 -41.515 5.695 -99.200 -91.000 TRP 350 1.040 25.859 -32.008 -2.928 -99.200 -91.000 TRP6 350 1.020 27.234 -31.720 -4.827 -99.200 -91.000 TRP 373 1.040 15.964 -34.239 5.792 -99.200 -91.000 TRP6 373 1.020 17.401 -34.441 3.933 -99.200 -91.000 TYR 385 0.840 31.385 -28.802 -4.733 -99.200 -91.000 TRP 387 1.040 25.319 -20.960 -11.773 -99.200 -91.000 TRP6 387 1.020 23.494 -22.183 -10.892 -99.200 -91.000 TYR 390 0.840 24.855 -26.502 -6.348 -99.200 -91.000 TYR 404 0.840 20.363 -29.184 -7.264 -99.200 -91.000 TRP 406 1.040 12.163 -26.068 -15.062 -99.200 -91.000 TRP6 406 1.020 14.021 -26.428 -16.484 -99.200 -91.000 PHE 416 1.000 7.249 -25.948 -14.709 -99.200 -91.000 PHE 421 1.000 10.238 -34.611 -11.758 -99.200 -91.000 TYR 431 0.840 20.125 -30.296 -11.944 -99.200 -91.000 PHE 434 1.000 11.395 -40.846 -10.924 -99.200 -91.000 HIS 444 0.900 8.977 -41.088 -24.211 -99.200 -91.000 TYR 459 0.840 1.504 -33.339 -19.603 -99.200 -91.000 TRP 472 1.040 12.743 -33.402 -7.804 -99.200 -91.000 TRP6 472 1.020 11.862 -31.506 -8.918 -99.200 -91.000 HIS 477 0.900 4.669 -24.463 -6.839 -99.200 -91.000 PHE 481 1.000 7.496 -9.684 -4.562 -99.200 -91.000 TYR 491 0.840 8.662 -4.661 -16.705 -99.200 -91.000 PHE 496 1.000 7.406 -18.140 -20.692 -99.200 -91.000 TYR 498 0.840 13.487 -15.827 -19.697 -99.200 -91.000 TYR 500 0.840 10.559 -8.460 -25.280 -99.200 -91.000 TYR 502 0.840 9.834 -3.672 -29.708 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3m8uA1 ASP 24 HA 0.01 0.05 0.16 -0.75 4.63 4.09 3m8uA1 ASP 24 HB2 0.02 -0.14 0.15 -0.04 2.71 2.70 3m8uA1 ASP 24 HB3 0.01 0.07 0.06 -0.04 2.70 2.80 3m8uA1 LYS 25 H 0.03 0.08 0.08 -0.55 8.42 8.05 3m8uA1 LYS 25 HA 0.03 0.28 0.82 -0.75 4.32 4.70 3m8uA1 LYS 25 HB2 0.05 -0.22 0.35 -0.04 1.87 2.01 3m8uA1 LYS 25 HB3 0.06 0.02 0.16 -0.04 1.79 1.99 3m8uA1 LYS 25 HG2 0.02 0.08 -0.06 -0.04 1.46 1.47 3m8uA1 LYS 25 HG3 0.03 -0.01 0.08 -0.04 1.46 1.52 3m8uA1 LYS 25 HD2 0.03 0.10 0.14 -0.04 1.69 1.92 3m8uA1 LYS 25 HD3 0.04 -0.04 0.10 -0.04 1.68 1.74 3m8uA1 LYS 25 HE2 0.02 -0.06 0.03 -0.04 2.99 2.93 3m8uA1 LYS 25 HE3 0.02 0.14 0.10 -0.04 2.99 3.20 3m8uA1 THR 26 H 0.03 0.48 0.04 -0.55 8.28 8.28 3m8uA1 THR 26 HA 0.08 -0.04 0.92 -0.75 4.39 4.60 3m8uA1 THR 26 HB 0.02 0.14 0.04 -0.04 4.32 4.47 3m8uA1 THR 26 HG23 0.05 -0.05 -0.35 -0.04 1.22 0.83 3m8uA1 PHE 27 H 0.20 0.42 0.29 -0.55 8.34 8.70 3m8uA1 PHE 27 HA -0.02 0.20 0.69 -0.75 4.62 4.73 3m8uA1 PHE 27 HB2 -0.02 0.05 -0.01 -0.04 3.15 3.13 3m8uA1 PHE 27 HB3 -0.04 -0.17 0.13 -0.04 3.06 2.94 3m8uA1 PHE 27 HD2 -0.05 -0.06 -0.37 -0.04 7.28 6.76 3m8uA1 PHE 27 HE2 -0.15 0.01 -0.17 -0.04 7.38 7.03 3m8uA1 PHE 27 HZ -0.26 0.09 -0.20 -0.04 7.32 6.90 3m8uA1 ILE 28 H -0.36 0.28 0.12 -0.55 8.25 7.74 3m8uA1 ILE 28 HA 0.08 0.11 1.02 -0.75 4.18 4.63 3m8uA1 ILE 28 HB -0.14 -0.06 0.12 -0.04 1.89 1.77 3m8uA1 ILE 28 HG12 -0.07 0.05 -0.16 -0.04 1.49 1.28 3m8uA1 ILE 28 HG13 -0.05 0.18 -0.05 -0.04 1.21 1.25 3m8uA1 ILE 28 HG23 -0.01 0.03 -0.05 -0.04 0.93 0.86 3m8uA1 ILE 28 HD13 0.02 -0.01 -0.17 -0.04 0.88 0.67 3m8uA1 ASN 29 H 0.14 0.68 0.32 -0.55 8.53 9.13 3m8uA1 ASN 29 HA -0.00 0.19 0.89 -0.75 4.76 5.09 3m8uA1 ASN 29 HB2 -0.00 0.00 -0.07 -0.04 2.88 2.77 3m8uA1 ASN 29 HB3 -0.50 -0.10 0.15 -0.04 2.79 2.29 3m8uA1 ASN 29 HD21 -0.69 -0.00 -0.16 -0.04 7.03 6.14 3m8uA1 ASN 29 HD22 -2.41 -0.04 -0.13 -0.04 7.74 5.12 3m8uA1 CYS 30 H -0.08 0.75 0.32 -0.55 8.50 8.93 3m8uA1 CYS 30 HA -0.02 0.16 1.00 -0.75 4.58 4.97 3m8uA1 CYS 30 HB2 -0.04 0.09 0.29 -0.04 2.97 3.27 3m8uA1 CYS 30 HB3 -0.02 0.02 0.07 -0.04 2.97 3.00 3m8uA1 VAL 31 H -0.00 0.62 0.27 -0.55 8.24 8.57 3m8uA1 VAL 31 HA -0.06 0.15 0.84 -0.75 4.13 4.30 3m8uA1 VAL 31 HB 0.01 -0.12 0.01 -0.04 2.12 1.97 3m8uA1 VAL 31 HG13 -0.21 0.02 -0.28 -0.04 0.97 0.46 3m8uA1 VAL 31 HG23 0.11 0.02 -0.29 -0.04 0.95 0.74 3m8uA1 SER 32 H 0.04 0.07 0.10 -0.55 8.46 8.13 3m8uA1 SER 32 HA 0.04 0.28 0.08 -0.75 4.49 4.14 3m8uA1 SER 32 HB2 0.07 0.07 0.08 -0.04 3.95 4.13 3m8uA1 SER 32 HB3 0.14 0.08 -0.01 -0.04 3.93 4.10 3m8uA1 ARG 33 H 0.05 0.08 -0.12 -0.55 8.46 7.92 3m8uA1 ARG 33 HA 0.03 0.19 0.70 -0.75 4.34 4.51 3m8uA1 ARG 33 HB2 -0.02 -0.14 -0.09 -0.04 1.90 1.61 3m8uA1 ARG 33 HB3 -0.01 0.05 0.06 -0.04 1.80 1.86 3m8uA1 ARG 33 HG2 -0.02 0.28 -0.12 -0.04 1.67 1.76 3m8uA1 ARG 33 HG3 -0.01 -0.14 -0.45 -0.04 1.67 1.03 3m8uA1 ARG 33 HD2 -0.10 0.01 -0.00 -0.04 3.22 3.09 3m8uA1 ARG 33 HD3 -0.13 0.03 0.00 -0.04 3.22 3.09 3m8uA1 SER 34 H 0.07 0.16 0.08 -0.55 8.46 8.22 3m8uA1 SER 34 HA 0.13 0.11 0.51 -0.75 4.49 4.49 3m8uA1 SER 34 HB2 0.11 -0.00 0.05 -0.04 3.95 4.06 3m8uA1 SER 34 HB3 0.21 0.10 0.02 -0.04 3.93 4.22 3m8uA1 PRO 35 HA -0.09 -0.14 0.27 -0.51 4.44 3.98 3m8uA1 PRO 35 HB2 -0.54 0.08 -0.12 -0.04 2.28 1.65 3m8uA1 PRO 35 HB3 -0.22 0.04 -0.10 -0.04 2.02 1.70 3m8uA1 PRO 35 HG2 -0.86 0.06 -0.07 -0.04 2.03 1.12 3m8uA1 PRO 35 HG3 -0.48 0.09 -0.01 -0.04 2.03 1.59 3m8uA1 PRO 35 HD2 -0.10 0.07 0.12 -0.04 3.68 3.74 3m8uA1 PRO 35 HD3 0.02 0.17 0.13 -0.04 3.65 3.93 3m8uA1 THR 36 H -0.05 -0.07 0.11 -0.55 8.28 7.71 3m8uA1 THR 36 HA 0.02 0.14 0.47 -0.75 4.39 4.27 3m8uA1 THR 36 HB 0.01 -0.13 0.09 -0.04 4.32 4.25 3m8uA1 THR 36 HG23 0.04 0.04 -0.06 -0.04 1.22 1.20 3m8uA1 GLY 37 H -0.19 0.07 -0.09 -0.55 8.43 7.67 3m8uA1 GLY 37 HA2 -0.11 0.20 0.30 -0.51 4.01 3.88 3m8uA1 GLY 37 HA3 -0.03 0.06 0.24 -0.51 4.01 3.77 3m8uA1 PHE 38 H 0.17 0.28 0.06 -0.55 8.34 8.29 3m8uA1 PHE 38 HA 0.04 0.13 0.73 -0.75 4.62 4.76 3m8uA1 PHE 38 HB2 -0.14 0.18 0.08 -0.04 3.15 3.23 3m8uA1 PHE 38 HB3 -0.15 -0.02 0.16 -0.04 3.06 3.00 3m8uA1 PHE 38 HD2 -0.05 0.07 -0.02 -0.04 7.28 7.24 3m8uA1 PHE 38 HE2 -0.22 0.01 -0.03 -0.04 7.38 7.10 3m8uA1 PHE 38 HZ -0.70 -0.06 -0.04 -0.04 7.32 6.48 3m8uA1 SER 39 H 0.13 0.04 -0.23 -0.55 8.46 7.85 3m8uA1 SER 39 HA 0.24 0.29 0.92 -0.75 4.49 5.19 3m8uA1 SER 39 HB2 0.19 0.14 0.06 -0.04 3.95 4.30 3m8uA1 SER 39 HB3 0.13 -0.07 0.13 -0.04 3.93 4.08 3m8uA1 PRO 40 HA 0.35 -0.03 0.10 -0.51 4.44 4.34 3m8uA1 PRO 40 HB2 -0.04 0.26 -0.21 -0.04 2.28 2.25 3m8uA1 PRO 40 HB3 0.06 -0.14 0.01 -0.04 2.02 1.91 3m8uA1 PRO 40 HG2 -0.30 0.11 0.03 -0.04 2.03 1.83 3m8uA1 PRO 40 HG3 -0.35 0.00 0.03 -0.04 2.03 1.67 3m8uA1 PRO 40 HD2 -0.13 0.18 0.19 -0.04 3.68 3.88 3m8uA1 PRO 40 HD3 0.15 0.12 -0.04 -0.04 3.65 3.84 3m8uA1 ALA 41 H 0.27 0.12 -0.24 -0.55 8.40 8.00 3m8uA1 ALA 41 HA 0.26 0.14 0.60 -0.75 4.34 4.59 3m8uA1 ALA 41 HB3 0.13 0.03 0.07 -0.04 1.41 1.60 3m8uA1 LEU 42 H 0.13 0.41 -0.36 -0.55 8.37 8.00 3m8uA1 LEU 42 HA -0.15 0.02 0.66 -0.75 4.35 4.13 3m8uA1 LEU 42 HB2 0.03 0.06 0.06 -0.04 1.64 1.75 3m8uA1 LEU 42 HB3 -0.05 0.01 0.04 -0.04 1.64 1.60 3m8uA1 LEU 42 HG -0.26 -0.02 0.03 -0.04 1.64 1.34 3m8uA1 LEU 42 HD13 -0.06 0.01 -0.25 -0.04 0.93 0.59 3m8uA1 LEU 42 HD23 -0.01 0.02 -0.04 -0.04 0.89 0.81 3m8uA1 VAL 43 H 0.16 0.28 -0.14 -0.55 8.24 7.99 3m8uA1 VAL 43 HA 0.01 0.25 0.84 -0.75 4.13 4.48 3m8uA1 VAL 43 HB -0.05 -0.27 0.07 -0.04 2.12 1.83 3m8uA1 VAL 43 HG13 0.00 0.01 -0.26 -0.04 0.97 0.69 3m8uA1 VAL 43 HG23 0.04 0.04 -0.23 -0.04 0.95 0.76 3m8uA1 MET 44 H -0.06 0.08 0.03 -0.55 8.47 7.98 3m8uA1 MET 44 HA -0.02 0.16 0.75 -0.75 4.52 4.66 3m8uA1 MET 44 HB2 0.02 0.03 -0.41 -0.04 2.15 1.75 3m8uA1 MET 44 HB3 -0.03 0.05 0.06 -0.04 2.03 2.07 3m8uA1 MET 44 HG2 -0.23 -0.01 0.09 -0.04 2.63 2.44 3m8uA1 MET 44 HG3 -0.26 -0.01 0.02 -0.04 2.56 2.28 3m8uA1 MET 44 HE3 -0.66 0.01 -0.03 -0.04 2.10 1.37 3m8uA1 ASP 45 H -0.50 0.20 0.11 -0.55 8.40 7.67 3m8uA1 ASP 45 HA -0.07 0.32 0.68 -0.75 4.63 4.80 3m8uA1 ASP 45 HB2 0.04 -0.01 0.16 -0.04 2.71 2.86 3m8uA1 ASP 45 HB3 0.17 0.21 -0.09 -0.04 2.70 2.96 3m8uA1 GLY 46 H -0.04 0.32 0.15 -0.55 8.43 8.32 3m8uA1 GLY 46 HA2 0.29 0.22 0.31 -0.51 4.01 4.32 3m8uA1 GLY 46 HA3 0.07 0.27 0.28 -0.51 4.01 4.11 3m8uA1 ILE 47 H -0.01 0.00 -0.08 -0.55 8.25 7.61 3m8uA1 ILE 47 H -0.01 0.00 -0.08 -0.55 8.25 7.61 3m8uA1 ILE 47 HA 0.08 0.00 0.56 -0.75 4.18 4.07 3m8uA1 ILE 47 HA 0.08 0.00 0.56 -0.75 4.18 4.07 3m8uA1 ILE 47 HB -0.03 0.00 0.04 -0.04 1.89 1.86 3m8uA1 ILE 47 HB -0.03 0.00 0.04 -0.04 1.89 1.86 3m8uA1 ILE 47 HG12 0.05 0.00 -0.01 -0.04 1.49 1.49 3m8uA1 ILE 47 HG12 0.05 0.00 -0.01 -0.04 1.49 1.49 3m8uA1 ILE 47 HG13 0.04 -0.07 -0.02 -0.04 1.21 1.12 3m8uA1 ILE 47 HG13 0.04 -0.07 -0.02 -0.04 1.21 1.12 3m8uA1 ILE 47 HG23 0.07 -0.01 -0.09 -0.04 0.93 0.85 3m8uA1 ILE 47 HG23 0.07 -0.01 -0.09 -0.04 0.93 0.85 3m8uA1 ILE 47 HD13 0.00 0.04 -0.08 -0.04 0.88 0.80 3m8uA1 ILE 47 HD13 0.00 0.04 -0.08 -0.04 0.88 0.80 3m8uA1 SER 48 H -0.05 -0.02 -0.21 -0.55 8.46 7.64 3m8uA1 SER 48 HA -0.11 0.20 0.45 -0.75 4.49 4.27 3m8uA1 SER 48 HB2 -0.16 0.03 0.08 -0.04 3.95 3.85 3m8uA1 SER 48 HB3 -0.06 0.25 -0.03 -0.04 3.93 4.04 3m8uA1 TYR 49 H 0.00 0.34 -0.10 -0.55 8.29 7.98 3m8uA1 TYR 49 HA 0.06 0.00 0.37 -0.75 4.56 4.23 3m8uA1 TYR 49 HB2 0.22 -0.03 0.10 -0.04 3.06 3.31 3m8uA1 TYR 49 HB3 -0.07 0.04 -0.05 -0.04 2.98 2.86 3m8uA1 TYR 49 HD2 0.18 -0.03 -0.13 -0.04 7.15 7.13 3m8uA1 TYR 49 HE2 0.20 0.16 -0.06 -0.04 6.85 7.10 3m8uA1 ASN 50 H 0.28 0.52 -0.16 -0.55 8.53 8.62 3m8uA1 ASN 50 HA 0.24 0.06 0.40 -0.75 4.76 4.70 3m8uA1 ASN 50 HB2 0.23 0.02 0.20 -0.04 2.88 3.28 3m8uA1 ASN 50 HB3 0.36 0.04 -0.03 -0.04 2.79 3.11 3m8uA1 ASN 50 HD21 0.10 0.08 -0.01 -0.04 7.03 7.15 3m8uA1 ASN 50 HD22 0.08 -0.04 -0.03 -0.04 7.74 7.71 3m8uA1 ALA 51 H 0.16 0.29 -0.47 -0.55 8.40 7.83 3m8uA1 ALA 51 HA -0.16 0.06 0.40 -0.75 4.34 3.89 3m8uA1 ALA 51 HB3 0.13 -0.01 0.08 -0.04 1.41 1.56 3m8uA1 SER 52 H 0.15 0.30 -0.50 -0.55 8.46 7.86 3m8uA1 SER 52 HA 0.27 0.19 0.87 -0.75 4.49 5.06 3m8uA1 SER 52 HB2 0.32 0.11 0.04 -0.04 3.95 4.37 3m8uA1 SER 52 HB3 0.29 0.03 -0.06 -0.04 3.93 4.15 3m8uA1 SER 53 H 0.20 0.13 0.16 -0.55 8.46 8.41 3m8uA1 SER 53 HA 0.36 -0.01 0.30 -0.75 4.49 4.38 3m8uA1 SER 53 HB2 -0.10 0.08 0.00 -0.04 3.95 3.89 3m8uA1 SER 53 HB3 -0.04 0.04 0.11 -0.04 3.93 4.00 3m8uA1 GLN 54 H 0.09 0.47 -0.21 -0.55 8.47 8.27 3m8uA1 GLN 54 HA 0.11 0.09 0.41 -0.75 4.36 4.21 3m8uA1 GLN 54 HB2 0.13 0.10 0.09 -0.04 2.15 2.43 3m8uA1 GLN 54 HB3 0.20 0.10 0.03 -0.04 2.02 2.31 3m8uA1 GLN 54 HG2 -0.09 -0.11 -0.24 -0.04 2.40 1.91 3m8uA1 GLN 54 HG3 0.14 -0.12 -0.13 -0.04 2.39 2.23 3m8uA1 GLN 54 HE21 -0.28 0.09 -0.06 -0.04 6.97 6.68 3m8uA1 GLN 54 HE22 -0.53 -0.11 -0.12 -0.04 7.69 6.88 3m8uA1 GLN 55 H 0.03 0.31 -0.29 -0.55 8.47 7.97 3m8uA1 GLN 55 HA 0.04 0.07 0.74 -0.75 4.36 4.45 3m8uA1 GLN 55 HB2 -0.25 0.09 -0.07 -0.04 2.15 1.88 3m8uA1 GLN 55 HB3 -0.35 -0.12 -0.11 -0.04 2.02 1.40 3m8uA1 GLN 55 HG2 -0.32 0.23 -0.05 -0.04 2.40 2.22 3m8uA1 GLN 55 HG3 -1.12 -0.10 -0.11 -0.04 2.39 1.02 3m8uA1 GLN 55 HE21 0.08 0.22 0.03 -0.04 6.97 7.26 3m8uA1 GLN 55 HE22 0.13 0.32 0.08 -0.04 7.69 8.17 3m8uA1 VAL 56 H 0.04 0.54 0.13 -0.55 8.24 8.40 3m8uA1 VAL 56 HA 0.09 0.46 0.68 -0.75 4.13 4.60 3m8uA1 VAL 56 HB 0.05 -0.09 0.10 -0.04 2.12 2.14 3m8uA1 VAL 56 HG13 0.19 0.01 -0.28 -0.04 0.97 0.85 3m8uA1 VAL 56 HG23 -0.37 0.03 -0.21 -0.04 0.95 0.36 3m8uA1 TYR 57 H 0.11 0.30 0.03 -0.55 8.29 8.18 3m8uA1 TYR 57 HA -0.03 -0.03 1.02 -0.75 4.56 4.76 3m8uA1 TYR 57 HB2 -0.07 -0.01 0.11 -0.04 3.06 3.05 3m8uA1 TYR 57 HB3 -0.10 0.08 0.06 -0.04 2.98 2.97 3m8uA1 TYR 57 HD2 -0.10 0.02 -0.07 -0.04 7.15 6.96 3m8uA1 TYR 57 HE2 -0.22 0.09 0.02 -0.04 6.85 6.70 3m8uA1 ASN 58 H 0.09 0.09 0.25 -0.55 8.53 8.42 3m8uA1 ASN 58 HA 0.09 0.25 0.79 -0.75 4.76 5.13 3m8uA1 ASN 58 HB2 -0.02 -0.10 0.02 -0.04 2.88 2.74 3m8uA1 ASN 58 HB3 0.05 0.13 0.04 -0.04 2.79 2.98 3m8uA1 ASN 58 HD21 0.40 0.01 -0.06 -0.04 7.03 7.34 3m8uA1 ASN 58 HD22 0.24 0.03 0.07 -0.04 7.74 8.04 3m8uA1 ARG 59 H -0.02 0.20 0.07 -0.55 8.46 8.15 3m8uA1 ARG 59 HA -0.14 0.17 0.81 -0.75 4.34 4.42 3m8uA1 ARG 59 HB2 -0.12 0.00 0.06 -0.04 1.90 1.80 3m8uA1 ARG 59 HB3 -0.20 0.15 0.22 -0.04 1.80 1.92 3m8uA1 ARG 59 HG2 -0.23 0.00 -0.51 -0.04 1.67 0.89 3m8uA1 ARG 59 HG3 -0.26 0.10 -0.31 -0.04 1.67 1.17 3m8uA1 ARG 59 HD2 -0.23 -0.03 -0.44 -0.04 3.22 2.49 3m8uA1 ARG 59 HD3 -0.13 -0.13 -0.60 -0.04 3.22 2.32 3m8uA1 LEU 60 H -0.21 0.31 0.15 -0.55 8.37 8.07 3m8uA1 LEU 60 HA -0.15 -0.10 0.48 -0.75 4.35 3.83 3m8uA1 LEU 60 HB2 -0.39 0.10 0.10 -0.04 1.64 1.41 3m8uA1 LEU 60 HB3 -0.39 -0.03 -0.04 -0.04 1.64 1.14 3m8uA1 LEU 60 HG -0.14 0.08 0.05 -0.04 1.64 1.58 3m8uA1 LEU 60 HD13 -0.52 0.00 -0.03 -0.04 0.93 0.34 3m8uA1 LEU 60 HD23 -0.02 -0.03 -0.11 -0.04 0.89 0.69 3m8uA1 VAL 61 H -0.26 0.30 -0.13 -0.55 8.24 7.60 3m8uA1 VAL 61 HA -0.08 0.17 0.71 -0.75 4.13 4.17 3m8uA1 VAL 61 HB -0.26 0.11 -0.06 -0.04 2.12 1.87 3m8uA1 VAL 61 HG13 -0.72 -0.03 -0.27 -0.04 0.97 -0.08 3m8uA1 VAL 61 HG23 -0.39 -0.02 -0.30 -0.04 0.95 0.20 3m8uA1 GLU 62 H -0.06 0.68 0.17 -0.55 8.60 8.84 3m8uA1 GLU 62 HA -0.22 0.14 0.82 -0.75 4.29 4.27 3m8uA1 GLU 62 HB2 0.05 0.07 -0.11 -0.04 2.09 2.06 3m8uA1 GLU 62 HB3 -0.01 0.06 0.04 -0.04 1.99 2.04 3m8uA1 GLU 62 HG2 -0.04 0.09 -0.00 -0.04 2.34 2.35 3m8uA1 GLU 62 HG3 -0.01 -0.09 -0.60 -0.04 2.34 1.59 3m8uA1 PHE 63 H 0.13 0.10 0.12 -0.55 8.34 8.13 3m8uA1 PHE 63 HA 0.07 0.23 0.70 -0.75 4.62 4.87 3m8uA1 PHE 63 HB2 0.07 -0.13 0.08 -0.04 3.15 3.12 3m8uA1 PHE 63 HB3 0.07 0.33 0.03 -0.04 3.06 3.44 3m8uA1 PHE 63 HD2 0.15 0.02 -0.20 -0.04 7.28 7.20 3m8uA1 PHE 63 HE2 0.07 0.05 -0.09 -0.04 7.38 7.37 3m8uA1 PHE 63 HZ -0.00 -0.00 0.06 -0.04 7.32 7.34 3m8uA1 LYS 64 H 0.15 0.47 0.12 -0.55 8.42 8.61 3m8uA1 LYS 64 HA 0.08 0.03 0.52 -0.75 4.32 4.19 3m8uA1 LYS 64 HB2 0.09 -0.09 -0.02 -0.04 1.87 1.81 3m8uA1 LYS 64 HB3 0.07 0.04 -0.01 -0.04 1.79 1.85 3m8uA1 LYS 64 HG2 0.09 0.01 -0.06 -0.04 1.46 1.46 3m8uA1 LYS 64 HG3 0.10 0.05 -0.20 -0.04 1.46 1.37 3m8uA1 LYS 64 HD2 0.08 -0.10 -0.08 -0.04 1.69 1.56 3m8uA1 LYS 64 HD3 0.06 0.02 -0.05 -0.04 1.68 1.68 3m8uA1 LYS 64 HE2 0.07 0.01 -0.05 -0.04 2.99 2.98 3m8uA1 LYS 64 HE3 0.09 0.12 -0.14 -0.04 2.99 3.02 3m8uA1 ARG 65 H 0.06 0.10 0.11 -0.55 8.46 8.17 3m8uA1 ARG 65 HA -0.02 -0.03 0.34 -0.75 4.34 3.88 3m8uA1 ARG 65 HB2 0.04 -0.00 0.08 -0.04 1.90 1.97 3m8uA1 ARG 65 HB3 0.01 0.04 -0.03 -0.04 1.80 1.78 3m8uA1 ARG 65 HG2 0.18 -0.05 0.04 -0.04 1.67 1.81 3m8uA1 ARG 65 HG3 0.17 -0.03 0.07 -0.04 1.67 1.85 3m8uA1 ARG 65 HD2 0.16 -0.01 -0.01 -0.04 3.22 3.32 3m8uA1 ARG 65 HD3 0.27 0.22 0.06 -0.04 3.22 3.73 3m8uA1 GLY 66 H -0.08 0.06 0.14 -0.55 8.43 7.99 3m8uA1 GLY 66 HA2 -0.13 0.19 0.39 -0.51 4.01 3.95 3m8uA1 GLY 66 HA3 -0.08 0.04 0.36 -0.51 4.01 3.82 3m8uA1 SER 67 H -0.08 0.32 -0.12 -0.55 8.46 8.04 3m8uA1 SER 67 HA -0.04 0.11 0.85 -0.75 4.49 4.67 3m8uA1 SER 67 HB2 0.02 0.14 -0.33 -0.04 3.95 3.74 3m8uA1 SER 67 HB3 0.06 0.17 -0.20 -0.04 3.93 3.92 3m8uA1 THR 68 H 0.05 0.16 0.13 -0.55 8.28 8.07 3m8uA1 THR 68 HA 0.13 0.18 0.76 -0.75 4.39 4.70 3m8uA1 THR 68 HB 0.29 0.01 0.11 -0.04 4.32 4.68 3m8uA1 THR 68 HG23 0.04 -0.01 -0.09 -0.04 1.22 1.12 3m8uA1 ASP 69 H 0.16 0.03 -0.12 -0.55 8.40 7.92 3m8uA1 ASP 69 HA 0.19 0.05 0.63 -0.75 4.63 4.74 3m8uA1 ASP 69 HB2 0.11 -0.01 0.05 -0.04 2.71 2.82 3m8uA1 ASP 69 HB3 0.11 0.13 0.01 -0.04 2.70 2.92 3m8uA1 ILE 70 H 0.14 0.08 0.16 -0.55 8.25 8.07 3m8uA1 ILE 70 HA -0.07 0.25 0.75 -0.75 4.18 4.36 3m8uA1 ILE 70 HB -0.13 0.03 -0.08 -0.04 1.89 1.67 3m8uA1 ILE 70 HG12 0.13 -0.05 0.04 -0.04 1.49 1.57 3m8uA1 ILE 70 HG13 0.21 0.05 -0.29 -0.04 1.21 1.14 3m8uA1 ILE 70 HG23 -0.26 -0.00 -0.18 -0.04 0.93 0.45 3m8uA1 ILE 70 HD13 0.08 -0.02 -0.17 -0.04 0.88 0.73 3m8uA1 GLU 71 H 0.03 0.67 0.32 -0.55 8.60 9.07 3m8uA1 GLU 71 HA 0.23 0.09 0.52 -0.75 4.29 4.37 3m8uA1 GLU 71 HB2 0.14 0.06 0.12 -0.04 2.09 2.37 3m8uA1 GLU 71 HB3 0.12 -0.01 -0.12 -0.04 1.99 1.94 3m8uA1 GLU 71 HG2 0.10 0.01 -0.21 -0.04 2.34 2.19 3m8uA1 GLU 71 HG3 0.15 0.13 -0.26 -0.04 2.34 2.32 3m8uA1 PRO 72 HA 0.54 0.01 0.47 -0.51 4.44 4.94 3m8uA1 PRO 72 HB2 0.13 -0.02 0.08 -0.04 2.28 2.43 3m8uA1 PRO 72 HB3 0.20 0.19 0.17 -0.04 2.02 2.54 3m8uA1 PRO 72 HG2 0.00 0.05 0.14 -0.04 2.03 2.18 3m8uA1 PRO 72 HG3 -0.08 -0.03 0.06 -0.04 2.03 1.93 3m8uA1 PRO 72 HD2 0.13 0.11 0.22 -0.04 3.68 4.10 3m8uA1 PRO 72 HD3 0.18 0.08 0.18 -0.04 3.65 4.05 3m8uA1 ALA 73 H 0.09 0.34 0.19 -0.55 8.40 8.48 3m8uA1 ALA 73 HA 0.18 0.14 0.56 -0.75 4.34 4.47 3m8uA1 ALA 73 HB3 0.09 -0.00 -0.15 -0.04 1.41 1.31 3m8uA1 LEU 74 H -0.17 0.47 0.19 -0.55 8.37 8.31 3m8uA1 LEU 74 HA -0.61 0.06 0.45 -0.75 4.35 3.49 3m8uA1 LEU 74 HB2 -0.25 -0.00 -0.10 -0.04 1.64 1.24 3m8uA1 LEU 74 HB3 -0.61 -0.09 -0.03 -0.04 1.64 0.87 3m8uA1 LEU 74 HG -0.28 0.09 -0.07 -0.04 1.64 1.33 3m8uA1 LEU 74 HD13 -0.52 -0.04 -0.17 -0.04 0.93 0.16 3m8uA1 LEU 74 HD23 -0.92 0.00 -0.06 -0.04 0.89 -0.13 3m8uA1 ALA 75 H -0.04 0.56 0.11 -0.55 8.40 8.49 3m8uA1 ALA 75 HA 0.17 0.05 0.83 -0.75 4.34 4.63 3m8uA1 ALA 75 HB3 0.30 0.01 0.01 -0.04 1.41 1.69 3m8uA1 GLU 76 H 0.09 0.40 0.27 -0.55 8.60 8.82 3m8uA1 GLU 76 HA 0.00 0.14 0.49 -0.75 4.29 4.17 3m8uA1 GLU 76 HB2 -0.05 -0.06 0.03 -0.04 2.09 1.96 3m8uA1 GLU 76 HB3 0.00 -0.01 -0.02 -0.04 1.99 1.93 3m8uA1 GLU 76 HG2 -0.03 -0.01 -0.04 -0.04 2.34 2.22 3m8uA1 GLU 76 HG3 -0.04 0.05 0.07 -0.04 2.34 2.38 3m8uA1 SER 77 H 0.17 0.36 0.16 -0.55 8.46 8.60 3m8uA1 SER 77 HA -0.44 0.14 0.38 -0.75 4.49 3.82 3m8uA1 SER 77 HB2 -0.27 -0.01 0.17 -0.04 3.95 3.80 3m8uA1 SER 77 HB3 -0.16 0.17 -0.05 -0.04 3.93 3.86 3m8uA1 TRP 78 H -0.56 0.36 0.24 -0.55 7.97 7.46 3m8uA1 TRP 78 HA -0.10 0.17 0.81 -0.75 4.62 4.75 3m8uA1 TRP 78 HB2 -0.40 0.03 0.05 -0.04 3.23 2.87 3m8uA1 TRP 78 HB3 -0.02 -0.01 -0.11 -0.04 3.23 3.05 3m8uA1 TRP 78 HD1 -0.04 -0.01 -0.33 -0.04 7.22 6.79 3m8uA1 TRP 78 HE1 0.06 0.00 -0.11 -0.04 10.20 10.12 3m8uA1 TRP 78 HE3 0.16 -0.00 -0.51 -0.04 7.59 7.20 3m8uA1 TRP 78 HZ2 0.05 0.01 -0.15 -0.04 7.44 7.31 3m8uA1 TRP 78 HZ3 0.05 0.16 -0.15 -0.04 7.13 7.15 3m8uA1 TRP 78 HH2 0.03 -0.00 -0.35 -0.04 7.19 6.83 3m8uA1 THR 79 H 0.00 0.43 0.39 -0.55 8.28 8.56 3m8uA1 THR 79 HA -0.03 0.20 0.81 -0.75 4.39 4.62 3m8uA1 THR 79 HB -0.06 0.05 0.07 -0.04 4.32 4.34 3m8uA1 THR 79 HG23 -0.06 0.01 -0.15 -0.04 1.22 0.99 3m8uA1 VAL 80 H -0.07 0.29 0.19 -0.55 8.24 8.10 3m8uA1 VAL 80 HA -0.36 0.28 1.05 -0.75 4.13 4.34 3m8uA1 VAL 80 HB -0.14 0.03 0.07 -0.04 2.12 2.03 3m8uA1 VAL 80 HG13 -0.64 0.04 -0.07 -0.04 0.97 0.26 3m8uA1 VAL 80 HG23 -0.15 -0.01 -0.19 -0.04 0.95 0.56 3m8uA1 SER 81 H -0.20 0.44 0.26 -0.55 8.46 8.42 3m8uA1 SER 81 HA -0.08 0.13 0.49 -0.75 4.49 4.28 3m8uA1 SER 81 HB2 -0.05 -0.00 0.16 -0.04 3.95 4.01 3m8uA1 SER 81 HB3 -0.07 0.12 0.16 -0.04 3.93 4.10 3m8uA1 ASP 82 H -0.05 0.17 0.20 -0.55 8.40 8.18 3m8uA1 ASP 82 HA -0.04 0.15 0.42 -0.75 4.63 4.40 3m8uA1 ASP 82 HB2 -0.03 -0.04 0.16 -0.04 2.71 2.76 3m8uA1 ASP 82 HB3 -0.02 0.06 0.04 -0.04 2.70 2.74 3m8uA1 ASP 83 H -0.04 -0.01 -0.20 -0.55 8.40 7.61 3m8uA1 ASP 83 HA -0.02 0.22 0.53 -0.75 4.63 4.61 3m8uA1 ASP 83 HB2 -0.01 0.09 0.11 -0.04 2.71 2.85 3m8uA1 ASP 83 HB3 -0.02 0.03 0.05 -0.04 2.70 2.72 3m8uA1 GLY 84 H -0.06 0.35 -0.57 -0.55 8.43 7.60 3m8uA1 GLY 84 HA2 -0.10 0.07 0.20 -0.51 4.01 3.68 3m8uA1 GLY 84 HA3 0.00 0.12 0.35 -0.51 4.01 3.97 3m8uA1 LEU 85 H -0.04 -0.08 -0.31 -0.55 8.37 7.39 3m8uA1 LEU 85 HA 0.02 0.25 0.65 -0.75 4.35 4.51 3m8uA1 LEU 85 HB2 -0.02 -0.09 -0.05 -0.04 1.64 1.44 3m8uA1 LEU 85 HB3 -0.02 0.14 0.07 -0.04 1.64 1.78 3m8uA1 LEU 85 HG -0.01 0.10 -0.31 -0.04 1.64 1.37 3m8uA1 LEU 85 HD13 -0.02 0.01 -0.08 -0.04 0.93 0.80 3m8uA1 LEU 85 HD23 -0.02 0.05 -0.41 -0.04 0.89 0.47 3m8uA1 THR 86 H -0.08 -0.04 0.01 -0.55 8.28 7.62 3m8uA1 THR 86 HA 0.04 0.36 1.11 -0.75 4.39 5.15 3m8uA1 THR 86 HB -0.05 -0.13 0.14 -0.04 4.32 4.23 3m8uA1 THR 86 HG23 -0.02 0.01 -0.21 -0.04 1.22 0.96 3m8uA1 TYR 87 H 0.23 0.77 0.32 -0.55 8.29 9.06 3m8uA1 TYR 87 HA -0.12 0.30 1.07 -0.75 4.56 5.05 3m8uA1 TYR 87 HB2 0.16 -0.00 0.18 -0.04 3.06 3.36 3m8uA1 TYR 87 HB3 -0.41 -0.00 -0.02 -0.04 2.98 2.51 3m8uA1 TYR 87 HD2 -0.05 0.01 -0.21 -0.04 7.15 6.87 3m8uA1 TYR 87 HE2 0.04 0.11 -0.09 -0.04 6.85 6.86 3m8uA1 THR 88 H -0.18 0.63 0.32 -0.55 8.28 8.51 3m8uA1 THR 88 HA -0.01 0.13 1.14 -0.75 4.39 4.90 3m8uA1 THR 88 HB -0.04 -0.02 0.12 -0.04 4.32 4.34 3m8uA1 THR 88 HG23 0.02 -0.01 -0.17 -0.04 1.22 1.02 3m8uA1 PHE 89 H 0.23 0.72 0.41 -0.55 8.34 9.15 3m8uA1 PHE 89 HA 0.24 0.27 1.07 -0.75 4.62 5.44 3m8uA1 PHE 89 HB2 0.09 -0.12 0.18 -0.04 3.15 3.25 3m8uA1 PHE 89 HB3 0.13 0.06 -0.01 -0.04 3.06 3.19 3m8uA1 PHE 89 HD2 0.06 0.05 -0.08 -0.04 7.28 7.27 3m8uA1 PHE 89 HE2 -0.23 0.02 -0.12 -0.04 7.38 7.01 3m8uA1 PHE 89 HZ -0.15 0.02 -0.13 -0.04 7.32 7.02 3m8uA1 ASN 90 H 0.24 0.66 0.31 -0.55 8.53 9.20 3m8uA1 ASN 90 HA 0.12 0.14 0.99 -0.75 4.76 5.26 3m8uA1 ASN 90 HB2 0.08 -0.05 0.16 -0.04 2.88 3.03 3m8uA1 ASN 90 HB3 0.05 0.07 0.05 -0.04 2.79 2.92 3m8uA1 ASN 90 HD21 0.00 0.00 -0.16 -0.04 7.03 6.84 3m8uA1 ASN 90 HD22 0.01 -0.03 -0.23 -0.04 7.74 7.46 3m8uA1 LEU 91 H 0.13 0.62 0.26 -0.55 8.37 8.83 3m8uA1 LEU 91 HA 0.17 0.12 0.60 -0.75 4.35 4.49 3m8uA1 LEU 91 HB2 0.07 -0.10 0.07 -0.04 1.64 1.64 3m8uA1 LEU 91 HB3 0.18 0.12 0.01 -0.04 1.64 1.90 3m8uA1 LEU 91 HG 0.10 -0.00 -0.30 -0.04 1.64 1.40 3m8uA1 LEU 91 HD13 -0.15 -0.02 -0.22 -0.04 0.93 0.50 3m8uA1 LEU 91 HD23 0.23 -0.01 -0.23 -0.04 0.89 0.84 3m8uA1 ARG 92 H 0.07 0.66 0.36 -0.55 8.46 9.00 3m8uA1 ARG 92 HA -0.07 0.00 0.51 -0.75 4.34 4.03 3m8uA1 ARG 92 HB2 -0.30 0.11 0.09 -0.04 1.90 1.76 3m8uA1 ARG 92 HB3 -0.29 -0.09 0.11 -0.04 1.80 1.50 3m8uA1 ARG 92 HG2 -0.20 0.11 -0.14 -0.04 1.67 1.40 3m8uA1 ARG 92 HG3 -0.17 -0.04 0.08 -0.04 1.67 1.49 3m8uA1 ARG 92 HD2 -1.19 -0.12 -0.09 -0.04 3.22 1.77 3m8uA1 ARG 92 HD3 -0.26 0.05 -0.05 -0.04 3.22 2.91 3m8uA1 LYS 93 H -0.08 0.14 0.23 -0.55 8.42 8.16 3m8uA1 LYS 93 HA -0.04 0.12 0.81 -0.75 4.32 4.46 3m8uA1 LYS 93 HB2 -0.11 0.04 0.11 -0.04 1.87 1.87 3m8uA1 LYS 93 HB3 -0.15 -0.04 0.12 -0.04 1.79 1.68 3m8uA1 LYS 93 HG2 -0.82 -0.05 0.01 -0.04 1.46 0.56 3m8uA1 LYS 93 HG3 -0.26 0.09 0.04 -0.04 1.46 1.30 3m8uA1 LYS 93 HD2 -0.18 0.03 0.03 -0.04 1.69 1.52 3m8uA1 LYS 93 HD3 -0.43 -0.06 0.02 -0.04 1.68 1.17 3m8uA1 LYS 93 HE2 -0.16 -0.01 0.02 -0.04 2.99 2.81 3m8uA1 LYS 93 HE3 -0.12 0.02 0.04 -0.04 2.99 2.90 3m8uA1 GLY 94 H 0.03 0.12 0.17 -0.55 8.43 8.20 3m8uA1 GLY 94 HA2 0.04 -0.01 0.31 -0.51 4.01 3.84 3m8uA1 GLY 94 HA3 0.02 0.16 0.41 -0.51 4.01 4.09 3m8uA1 VAL 95 H 0.08 0.08 -0.24 -0.55 8.24 7.61 3m8uA1 VAL 95 HA 0.08 0.16 0.54 -0.75 4.13 4.15 3m8uA1 VAL 95 HB 0.12 -0.07 0.10 -0.04 2.12 2.23 3m8uA1 VAL 95 HG13 -0.19 -0.02 -0.15 -0.04 0.97 0.56 3m8uA1 VAL 95 HG23 -0.28 0.03 -0.19 -0.04 0.95 0.47 3m8uA1 LYS 96 H 0.12 0.26 0.22 -0.55 8.42 8.47 3m8uA1 LYS 96 HA 0.15 0.03 0.72 -0.75 4.32 4.46 3m8uA1 LYS 96 HB2 0.25 -0.05 0.04 -0.04 1.87 2.07 3m8uA1 LYS 96 HB3 0.20 0.10 0.01 -0.04 1.79 2.06 3m8uA1 LYS 96 HG2 0.09 0.15 0.05 -0.04 1.46 1.70 3m8uA1 LYS 96 HG3 0.09 -0.05 0.01 -0.04 1.46 1.47 3m8uA1 LYS 96 HD2 0.10 0.02 -0.08 -0.04 1.69 1.69 3m8uA1 LYS 96 HD3 0.10 -0.07 -0.30 -0.04 1.68 1.36 3m8uA1 LYS 96 HE2 0.06 0.12 -0.05 -0.04 2.99 3.08 3m8uA1 LYS 96 HE3 0.06 -0.00 -0.05 -0.04 2.99 2.95 3m8uA1 PHE 97 H 0.30 0.09 0.18 -0.55 8.34 8.36 3m8uA1 PHE 97 HA -0.12 0.22 0.76 -0.75 4.62 4.72 3m8uA1 PHE 97 HB2 0.12 -0.04 0.12 -0.04 3.15 3.31 3m8uA1 PHE 97 HB3 0.04 0.10 0.05 -0.04 3.06 3.21 3m8uA1 PHE 97 HD2 0.02 0.09 -0.15 -0.04 7.28 7.20 3m8uA1 PHE 97 HE2 0.16 0.00 -0.11 -0.04 7.38 7.39 3m8uA1 PHE 97 HZ 0.23 0.10 -0.18 -0.04 7.32 7.43 3m8uA1 HIS 98 H -0.33 0.45 0.30 -0.55 8.41 8.30 3m8uA1 HIS 98 HA -0.16 0.02 0.55 -0.75 4.63 4.28 3m8uA1 HIS 98 HB2 -0.05 -0.10 0.14 -0.04 3.26 3.21 3m8uA1 HIS 98 HB3 -0.10 0.06 0.22 -0.04 3.20 3.34 3m8uA1 HIS 98 HD2 -1.52 -0.08 -0.14 -0.04 6.97 5.18 3m8uA1 HIS 98 HE1 -0.15 0.17 0.15 -0.04 7.75 7.88 3m8uA1 SER 99 H 0.07 0.14 0.25 -0.55 8.46 8.37 3m8uA1 SER 99 HA 0.02 0.21 0.85 -0.75 4.49 4.82 3m8uA1 SER 99 HB2 0.01 -0.06 0.09 -0.04 3.95 3.94 3m8uA1 SER 99 HB3 -0.04 0.11 0.23 -0.04 3.93 4.19 3m8uA1 ASN 100 H 0.03 0.66 0.36 -0.55 8.53 9.04 3m8uA1 ASN 100 HA 0.02 0.22 0.30 -0.75 4.76 4.55 3m8uA1 ASN 100 HB2 0.07 -0.07 0.23 -0.04 2.88 3.06 3m8uA1 ASN 100 HB3 0.05 0.27 0.09 -0.04 2.79 3.17 3m8uA1 ASN 100 HD21 0.10 0.04 -0.10 -0.04 7.03 7.03 3m8uA1 ASN 100 HD22 0.08 0.21 -0.12 -0.04 7.74 7.86 3m8uA1 LYS 101 H 0.05 0.30 0.14 -0.55 8.42 8.35 3m8uA1 LYS 101 HA 0.03 0.24 0.31 -0.75 4.32 4.14 3m8uA1 LYS 101 HB2 0.04 -0.04 0.11 -0.04 1.87 1.94 3m8uA1 LYS 101 HB3 0.03 0.11 0.06 -0.04 1.79 1.95 3m8uA1 LYS 101 HG2 0.01 0.08 0.03 -0.04 1.46 1.54 3m8uA1 LYS 101 HG3 0.01 -0.03 0.06 -0.04 1.46 1.46 3m8uA1 LYS 101 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 3m8uA1 LYS 101 HD3 0.02 0.03 0.01 -0.04 1.68 1.70 3m8uA1 LYS 101 HE2 0.00 0.03 0.00 -0.04 2.99 2.98 3m8uA1 LYS 101 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.95 3m8uA1 GLU 102 H 0.11 0.00 -0.36 -0.55 8.60 7.80 3m8uA1 GLU 102 H 0.11 0.00 -0.36 -0.55 8.60 7.80 3m8uA1 GLU 102 HA 0.11 0.00 0.65 -0.75 4.29 4.29 3m8uA1 GLU 102 HA 0.11 0.00 0.65 -0.75 4.29 4.29 3m8uA1 GLU 102 HB2 0.21 0.00 -0.01 -0.04 2.09 2.25 3m8uA1 GLU 102 HB2 0.21 0.00 -0.01 -0.04 2.09 2.25 3m8uA1 GLU 102 HB3 0.20 0.00 0.03 -0.04 1.99 2.17 3m8uA1 GLU 102 HB3 0.20 0.00 0.03 -0.04 1.99 2.17 3m8uA1 GLU 102 HG2 0.10 0.00 -0.02 -0.04 2.34 2.37 3m8uA1 GLU 102 HG2 0.10 0.00 -0.02 -0.04 2.34 2.37 3m8uA1 GLU 102 HG3 0.09 0.00 -0.16 -0.04 2.34 2.23 3m8uA1 GLU 102 HG3 0.09 0.00 -0.16 -0.04 2.34 2.23 3m8uA1 PHE 103 H 0.13 0.25 -0.24 -0.55 8.34 7.92 3m8uA1 PHE 103 HA 0.03 0.20 0.74 -0.75 4.62 4.84 3m8uA1 PHE 103 HB2 0.18 0.12 -0.29 -0.04 3.15 3.13 3m8uA1 PHE 103 HB3 -0.22 -0.10 -0.10 -0.04 3.06 2.60 3m8uA1 PHE 103 HD2 -0.15 0.05 -0.11 -0.04 7.28 7.03 3m8uA1 PHE 103 HE2 -0.10 0.06 -0.18 -0.04 7.38 7.11 3m8uA1 PHE 103 HZ -0.12 -0.11 -0.08 -0.04 7.32 6.96 3m8uA1 THR 104 H -0.43 0.27 0.09 -0.55 8.28 7.66 3m8uA1 THR 104 HA -0.42 0.17 0.75 -0.75 4.39 4.13 3m8uA1 THR 104 HB -0.19 -0.01 0.08 -0.04 4.32 4.17 3m8uA1 THR 104 HG23 -0.12 0.06 -0.07 -0.04 1.22 1.05 3m8uA1 PRO 105 HA -0.37 -0.07 0.34 -0.51 4.44 3.84 3m8uA1 PRO 105 HB2 0.11 0.10 0.03 -0.04 2.28 2.48 3m8uA1 PRO 105 HB3 0.19 -0.07 0.10 -0.04 2.02 2.19 3m8uA1 PRO 105 HG2 0.02 0.03 0.02 -0.04 2.03 2.05 3m8uA1 PRO 105 HG3 0.15 0.17 -0.07 -0.04 2.03 2.24 3m8uA1 PRO 105 HD2 -0.17 0.07 0.12 -0.04 3.68 3.65 3m8uA1 PRO 105 HD3 -0.26 0.30 0.10 -0.04 3.65 3.75 3m8uA1 SER 106 H 0.01 0.02 0.20 -0.55 8.46 8.14 3m8uA1 SER 106 HA -0.02 0.25 0.84 -0.75 4.49 4.81 3m8uA1 SER 106 HB2 0.00 0.03 0.16 -0.04 3.95 4.11 3m8uA1 SER 106 HB3 -0.02 0.07 0.04 -0.04 3.93 3.97 3m8uA1 ARG 107 H 0.09 0.10 0.07 -0.55 8.46 8.16 3m8uA1 ARG 107 HA 0.07 0.16 0.54 -0.75 4.34 4.36 3m8uA1 ARG 107 HB2 0.07 0.01 0.13 -0.04 1.90 2.07 3m8uA1 ARG 107 HB3 0.05 0.10 -0.10 -0.04 1.80 1.81 3m8uA1 ARG 107 HG2 0.08 -0.11 -0.05 -0.04 1.67 1.55 3m8uA1 ARG 107 HG3 0.13 0.03 -0.19 -0.04 1.67 1.61 3m8uA1 ARG 107 HD2 0.05 0.11 -0.03 -0.04 3.22 3.30 3m8uA1 ARG 107 HD3 0.04 0.04 -0.03 -0.04 3.22 3.22 3m8uA1 ASP 108 H 0.10 0.11 0.10 -0.55 8.40 8.17 3m8uA1 ASP 108 HA 0.20 0.14 0.64 -0.75 4.63 4.86 3m8uA1 ASP 108 HB2 0.12 -0.05 0.07 -0.04 2.71 2.81 3m8uA1 ASP 108 HB3 0.14 0.06 0.12 -0.04 2.70 2.98 3m8uA1 PHE 109 H 0.25 0.62 0.27 -0.55 8.34 8.92 3m8uA1 PHE 109 HA 0.34 -0.11 0.48 -0.75 4.62 4.58 3m8uA1 PHE 109 HB2 -0.33 -0.02 0.05 -0.04 3.15 2.82 3m8uA1 PHE 109 HB3 -0.11 0.05 0.15 -0.04 3.06 3.11 3m8uA1 PHE 109 HD2 0.03 0.03 0.00 -0.04 7.28 7.31 3m8uA1 PHE 109 HE2 -0.00 0.03 -0.03 -0.04 7.38 7.33 3m8uA1 PHE 109 HZ -0.01 -0.05 -0.15 -0.04 7.32 7.07 3m8uA1 ASN 110 H -0.21 0.03 0.27 -0.55 8.53 8.07 3m8uA1 ASN 110 HA -0.57 0.28 0.63 -0.75 4.76 4.35 3m8uA1 ASN 110 HB2 -0.26 0.11 0.39 -0.04 2.88 3.08 3m8uA1 ASN 110 HB3 -0.12 0.20 -0.12 -0.04 2.79 2.72 3m8uA1 ASN 110 HD21 -0.03 -0.00 0.01 -0.04 7.03 6.97 3m8uA1 ASN 110 HD22 -0.06 0.08 0.02 -0.04 7.74 7.74 3m8uA1 ALA 111 H -0.22 0.52 0.32 -0.55 8.40 8.48 3m8uA1 ALA 111 HA -0.09 0.07 0.27 -0.75 4.34 3.83 3m8uA1 ALA 111 HB3 -0.06 -0.02 0.06 -0.04 1.41 1.35 3m8uA1 ASP 112 H -0.05 0.12 -0.14 -0.55 8.40 7.78 3m8uA1 ASP 112 HA 0.05 0.10 0.42 -0.75 4.63 4.45 3m8uA1 ASP 112 HB2 0.01 -0.02 0.05 -0.04 2.71 2.70 3m8uA1 ASP 112 HB3 0.04 0.05 0.01 -0.04 2.70 2.75 3m8uA1 ASP 113 H 0.05 0.26 -0.23 -0.55 8.40 7.94 3m8uA1 ASP 113 HA 0.17 -0.06 0.56 -0.75 4.63 4.53 3m8uA1 ASP 113 HB2 0.43 0.15 0.15 -0.04 2.71 3.40 3m8uA1 ASP 113 HB3 0.47 0.39 0.17 -0.04 2.70 3.69 3m8uA1 VAL 114 H 0.16 0.23 -0.12 -0.55 8.24 7.96 3m8uA1 VAL 114 HA 0.27 0.11 0.52 -0.75 4.13 4.28 3m8uA1 VAL 114 HB 0.12 0.03 0.09 -0.04 2.12 2.33 3m8uA1 VAL 114 HG13 0.21 0.00 -0.13 -0.04 0.97 1.01 3m8uA1 VAL 114 HG23 0.26 0.02 -0.05 -0.04 0.95 1.15 3m8uA1 VAL 115 H 0.13 0.56 -0.04 -0.55 8.24 8.34 3m8uA1 VAL 115 HA 0.13 0.05 0.33 -0.75 4.13 3.88 3m8uA1 VAL 115 HB 0.10 0.01 0.13 -0.04 2.12 2.33 3m8uA1 VAL 115 HG13 0.08 0.03 -0.09 -0.04 0.97 0.94 3m8uA1 VAL 115 HG23 0.04 0.01 -0.09 -0.04 0.95 0.87 3m8uA1 PHE 116 H 0.26 0.53 -0.15 -0.55 8.34 8.42 3m8uA1 PHE 116 HA 0.01 0.01 0.37 -0.75 4.62 4.27 3m8uA1 PHE 116 HB2 0.03 -0.01 0.12 -0.04 3.15 3.26 3m8uA1 PHE 116 HB3 0.03 0.08 0.12 -0.04 3.06 3.24 3m8uA1 PHE 116 HD2 0.01 0.04 -0.16 -0.04 7.28 7.13 3m8uA1 PHE 116 HE2 -0.31 0.01 -0.11 -0.04 7.38 6.93 3m8uA1 PHE 116 HZ -0.87 0.01 -0.08 -0.04 7.32 6.34 3m8uA1 SER 117 H 0.24 0.42 -0.28 -0.55 8.46 8.30 3m8uA1 SER 117 HA -0.17 -0.03 0.29 -0.75 4.49 3.82 3m8uA1 SER 117 HB2 0.07 0.07 0.18 -0.04 3.95 4.23 3m8uA1 SER 117 HB3 -0.01 0.19 0.12 -0.04 3.93 4.19 3m8uA1 PHE 118 H 0.22 0.42 -0.17 -0.55 8.34 8.26 3m8uA1 PHE 118 HA 0.02 0.09 0.57 -0.75 4.62 4.54 3m8uA1 PHE 118 HB2 0.01 0.05 0.14 -0.04 3.15 3.30 3m8uA1 PHE 118 HB3 0.06 -0.02 -0.06 -0.04 3.06 3.01 3m8uA1 PHE 118 HD2 0.14 0.14 -0.02 -0.04 7.28 7.51 3m8uA1 PHE 118 HE2 0.03 -0.03 -0.05 -0.04 7.38 7.29 3m8uA1 PHE 118 HZ -0.14 -0.02 -0.03 -0.04 7.32 7.09 3m8uA1 GLN 119 H -0.06 0.67 0.02 -0.55 8.47 8.56 3m8uA1 GLN 119 HA -0.07 0.01 0.23 -0.75 4.36 3.77 3m8uA1 GLN 119 HB2 -0.15 0.03 0.09 -0.04 2.15 2.09 3m8uA1 GLN 119 HB3 0.01 -0.04 0.03 -0.04 2.02 1.98 3m8uA1 GLN 119 HG2 0.05 0.08 0.12 -0.04 2.40 2.61 3m8uA1 GLN 119 HG3 0.06 -0.07 0.01 -0.04 2.39 2.35 3m8uA1 GLN 119 HE21 0.02 -0.03 0.03 -0.04 6.97 6.96 3m8uA1 GLN 119 HE22 0.02 0.09 0.11 -0.04 7.69 7.87 3m8uA1 ARG 120 H -0.76 0.60 -0.17 -0.55 8.46 7.58 3m8uA1 ARG 120 HA -0.85 -0.08 0.35 -0.75 4.34 3.00 3m8uA1 ARG 120 HB2 -1.19 -0.11 0.00 -0.04 1.90 0.56 3m8uA1 ARG 120 HB3 -0.73 0.11 -0.01 -0.04 1.80 1.13 3m8uA1 ARG 120 HG2 -0.34 0.10 -0.50 -0.04 1.67 0.89 3m8uA1 ARG 120 HG3 -0.12 -0.10 -0.38 -0.04 1.67 1.03 3m8uA1 ARG 120 HD2 -0.33 -0.12 -0.12 -0.04 3.22 2.61 3m8uA1 ARG 120 HD3 -0.27 -0.02 -0.13 -0.04 3.22 2.76 3m8uA1 GLN 121 H -0.58 0.26 -0.37 -0.55 8.47 7.22 3m8uA1 GLN 121 HA -1.54 0.10 0.40 -0.75 4.36 2.57 3m8uA1 GLN 121 HB2 -1.52 0.06 0.04 -0.04 2.15 0.68 3m8uA1 GLN 121 HB3 -1.33 -0.07 0.02 -0.04 2.02 0.60 3m8uA1 GLN 121 HG2 -0.57 -0.08 -0.05 -0.04 2.40 1.66 3m8uA1 GLN 121 HG3 -0.48 0.24 0.12 -0.04 2.39 2.22 3m8uA1 GLN 121 HE21 0.02 0.13 0.10 -0.04 6.97 7.18 3m8uA1 GLN 121 HE22 -0.21 0.26 0.12 -0.04 7.69 7.83 3m8uA1 LEU 122 H -0.36 0.30 -0.06 -0.55 8.37 7.71 3m8uA1 LEU 122 HA -0.03 0.02 0.24 -0.75 4.35 3.83 3m8uA1 LEU 122 HB2 0.23 -0.03 -0.02 -0.04 1.64 1.78 3m8uA1 LEU 122 HB3 0.00 -0.07 0.01 -0.04 1.64 1.53 3m8uA1 LEU 122 HG 0.06 0.02 -0.17 -0.04 1.64 1.52 3m8uA1 LEU 122 HD13 0.29 0.03 -0.02 -0.04 0.93 1.18 3m8uA1 LEU 122 HD23 0.09 -0.01 -0.13 -0.04 0.89 0.80 3m8uA1 ASP 123 H -0.17 0.58 -0.11 -0.55 8.40 8.16 3m8uA1 ASP 123 HA -0.10 0.19 0.67 -0.75 4.63 4.64 3m8uA1 ASP 123 HB2 -0.02 -0.03 0.04 -0.04 2.71 2.66 3m8uA1 ASP 123 HB3 0.01 0.04 0.17 -0.04 2.70 2.88 3m8uA1 PRO 124 HA -1.40 0.15 0.32 -0.51 4.44 3.00 3m8uA1 PRO 124 HB2 -0.13 -0.02 -0.04 -0.04 2.28 2.05 3m8uA1 PRO 124 HB3 -0.20 0.05 0.08 -0.04 2.02 1.91 3m8uA1 PRO 124 HG2 -0.09 0.01 0.07 -0.04 2.03 1.98 3m8uA1 PRO 124 HG3 -0.17 0.10 0.05 -0.04 2.03 1.97 3m8uA1 PRO 124 HD2 -0.11 0.00 0.22 -0.04 3.68 3.75 3m8uA1 PRO 124 HD3 -0.14 0.47 0.34 -0.04 3.65 4.29 3m8uA1 ASN 125 H -0.11 0.03 -0.42 -0.55 8.53 7.49 3m8uA1 ASN 125 HA -0.02 0.21 0.73 -0.75 4.76 4.93 3m8uA1 ASN 125 HB2 -0.03 -0.03 -0.02 -0.04 2.88 2.76 3m8uA1 ASN 125 HB3 -0.02 -0.01 0.09 -0.04 2.79 2.81 3m8uA1 ASN 125 HD21 -0.03 0.03 -0.06 -0.04 7.03 6.94 3m8uA1 ASN 125 HD22 -0.03 -0.01 -0.03 -0.04 7.74 7.62 3m8uA1 HIS 126 H 0.03 0.46 -0.27 -0.55 8.41 8.09 3m8uA1 HIS 126 HA -0.00 0.07 0.53 -0.75 4.63 4.47 3m8uA1 HIS 126 HB2 -0.07 0.10 0.08 -0.04 3.26 3.32 3m8uA1 HIS 126 HB3 -0.02 0.07 0.08 -0.04 3.20 3.30 3m8uA1 HIS 126 HD2 -0.04 0.02 -0.08 -0.04 6.97 6.82 3m8uA1 HIS 126 HE1 0.06 -0.04 -0.04 -0.04 7.75 7.69 3m8uA1 PRO 127 HA -0.03 0.15 0.30 -0.51 4.44 4.34 3m8uA1 PRO 127 HB2 0.08 -0.05 -0.01 -0.04 2.28 2.26 3m8uA1 PRO 127 HB3 -0.03 0.06 0.09 -0.04 2.02 2.09 3m8uA1 PRO 127 HG2 -0.16 -0.01 0.07 -0.04 2.03 1.89 3m8uA1 PRO 127 HG3 -0.11 0.11 0.10 -0.04 2.03 2.09 3m8uA1 PRO 127 HD2 -1.46 0.01 0.17 -0.04 3.68 2.36 3m8uA1 PRO 127 HD3 -0.35 0.21 0.25 -0.04 3.65 3.71 3m8uA1 TYR 128 H 0.63 0.09 -0.38 -0.55 8.29 8.07 3m8uA1 TYR 128 HA 0.10 0.09 0.67 -0.75 4.56 4.66 3m8uA1 TYR 128 HB2 0.23 -0.01 -0.01 -0.04 3.06 3.24 3m8uA1 TYR 128 HB3 0.04 0.04 0.00 -0.04 2.98 3.02 3m8uA1 TYR 128 HD2 0.17 0.00 -0.10 -0.04 7.15 7.18 3m8uA1 TYR 128 HE2 0.02 0.10 -0.05 -0.04 6.85 6.88 3m8uA1 HIS 129 H 0.27 0.57 -0.30 -0.55 8.41 8.40 3m8uA1 HIS 129 HA 0.09 0.14 0.22 -0.75 4.63 4.32 3m8uA1 HIS 129 HB2 0.03 0.04 0.11 -0.04 3.26 3.41 3m8uA1 HIS 129 HB3 0.05 0.05 0.03 -0.04 3.20 3.28 3m8uA1 HIS 129 HD2 0.06 -0.02 -0.08 -0.04 6.97 6.89 3m8uA1 HIS 129 HE1 -0.20 0.13 -0.10 -0.04 7.75 7.53 3m8uA1 ASN 130 H 0.10 0.10 -0.31 -0.55 8.53 7.87 3m8uA1 ASN 130 HA -0.03 0.28 0.69 -0.75 4.76 4.94 3m8uA1 ASN 130 HB2 0.03 -0.00 -0.01 -0.04 2.88 2.86 3m8uA1 ASN 130 HB3 0.01 -0.06 0.11 -0.04 2.79 2.81 3m8uA1 ASN 130 HD21 0.22 0.03 -0.09 -0.04 7.03 7.15 3m8uA1 ASN 130 HD22 0.03 0.09 -0.09 -0.04 7.74 7.72 3m8uA1 VAL 131 H 0.01 0.30 -0.40 -0.55 8.24 7.60 3m8uA1 VAL 131 HA -0.06 0.01 0.55 -0.75 4.13 3.87 3m8uA1 VAL 131 HB 0.06 0.20 0.05 -0.04 2.12 2.39 3m8uA1 VAL 131 HG13 -0.00 -0.03 -0.28 -0.04 0.97 0.61 3m8uA1 VAL 131 HG23 -0.49 0.01 0.04 -0.04 0.95 0.46 3m8uA1 SER 132 H -0.02 0.07 0.16 -0.55 8.46 8.11 3m8uA1 SER 132 HA -0.01 -0.00 0.31 -0.75 4.49 4.03 3m8uA1 SER 132 HB2 -0.01 0.24 -0.06 -0.04 3.95 4.08 3m8uA1 SER 132 HB3 -0.00 0.02 0.14 -0.04 3.93 4.05 3m8uA1 LYS 133 H -0.04 0.32 -0.41 -0.55 8.42 7.74 3m8uA1 LYS 133 HA -0.05 0.12 0.23 -0.75 4.32 3.86 3m8uA1 LYS 133 HB2 -0.04 0.04 -0.20 -0.04 1.87 1.64 3m8uA1 LYS 133 HB3 -0.04 0.02 0.17 -0.04 1.79 1.89 3m8uA1 LYS 133 HG2 -0.02 0.05 0.03 -0.04 1.46 1.48 3m8uA1 LYS 133 HG3 -0.02 -0.07 -0.02 -0.04 1.46 1.31 3m8uA1 LYS 133 HD2 -0.01 -0.07 -0.11 -0.04 1.69 1.46 3m8uA1 LYS 133 HD3 -0.02 0.02 -0.03 -0.04 1.68 1.61 3m8uA1 LYS 133 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 3m8uA1 LYS 133 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 3m8uA1 ALA 134 H -0.14 0.25 -0.43 -0.55 8.40 7.53 3m8uA1 ALA 134 HA -0.30 -0.07 0.27 -0.75 4.34 3.49 3m8uA1 ALA 134 HB3 -0.59 0.04 0.02 -0.04 1.41 0.84 3m8uA1 THR 135 H -0.42 -0.03 0.23 -0.55 8.28 7.52 3m8uA1 THR 135 HA -0.15 0.26 0.81 -0.75 4.39 4.56 3m8uA1 THR 135 HB -0.05 0.00 0.11 -0.04 4.32 4.34 3m8uA1 THR 135 HG23 -0.08 0.06 -0.10 -0.04 1.22 1.05 3m8uA1 TYR 136 H -0.70 -0.02 0.14 -0.55 8.29 7.17 3m8uA1 TYR 136 HA 0.04 0.31 0.46 -0.75 4.56 4.62 3m8uA1 TYR 136 HB2 0.00 0.15 -0.15 -0.04 3.06 3.02 3m8uA1 TYR 136 HB3 -0.01 -0.13 0.11 -0.04 2.98 2.91 3m8uA1 TYR 136 HD2 -0.14 0.05 -0.15 -0.04 7.15 6.87 3m8uA1 TYR 136 HE2 -0.61 0.06 -0.12 -0.04 6.85 6.13 3m8uA1 PRO 137 HA 0.05 0.21 0.21 -0.51 4.44 4.40 3m8uA1 PRO 137 HB2 -0.01 -0.01 -0.11 -0.04 2.28 2.11 3m8uA1 PRO 137 HB3 -0.01 0.12 -0.00 -0.04 2.02 2.09 3m8uA1 PRO 137 HG2 0.07 -0.05 -0.26 -0.04 2.03 1.75 3m8uA1 PRO 137 HG3 -0.00 0.05 -0.14 -0.04 2.03 1.90 3m8uA1 PRO 137 HD2 0.03 0.15 -0.02 -0.04 3.68 3.81 3m8uA1 PRO 137 HD3 -0.05 0.11 -0.16 -0.04 3.65 3.51 3m8uA1 TYR 138 H 0.16 0.20 -0.16 -0.55 8.29 7.94 3m8uA1 TYR 138 HA -0.14 0.10 0.49 -0.75 4.56 4.26 3m8uA1 TYR 138 HB2 0.01 0.06 0.07 -0.04 3.06 3.16 3m8uA1 TYR 138 HB3 -0.64 0.02 -0.06 -0.04 2.98 2.25 3m8uA1 TYR 138 HD2 -0.03 -0.04 0.06 -0.04 7.15 7.10 3m8uA1 TYR 138 HE2 0.08 0.00 -0.04 -0.04 6.85 6.85 3m8uA1 PHE 139 H 0.14 0.16 -0.22 -0.55 8.34 7.87 3m8uA1 PHE 139 HA -0.47 -0.00 0.37 -0.75 4.62 3.76 3m8uA1 PHE 139 HB2 0.18 -0.01 0.07 -0.04 3.15 3.34 3m8uA1 PHE 139 HB3 0.12 0.25 0.04 -0.04 3.06 3.42 3m8uA1 PHE 139 HD2 0.19 0.04 -0.18 -0.04 7.28 7.29 3m8uA1 PHE 139 HE2 0.22 0.02 -0.14 -0.04 7.38 7.44 3m8uA1 PHE 139 HZ 0.23 0.04 -0.18 -0.04 7.32 7.37 3m8uA1 LYS 140 H 0.16 0.44 -0.38 -0.55 8.42 8.09 3m8uA1 LYS 140 HA 0.13 -0.01 0.45 -0.75 4.32 4.14 3m8uA1 LYS 140 HB2 0.09 0.14 0.15 -0.04 1.87 2.20 3m8uA1 LYS 140 HB3 0.07 -0.01 -0.02 -0.04 1.79 1.79 3m8uA1 LYS 140 HG2 0.17 -0.06 -0.01 -0.04 1.46 1.51 3m8uA1 LYS 140 HG3 0.24 0.07 0.00 -0.04 1.46 1.73 3m8uA1 LYS 140 HD2 0.10 0.04 -0.04 -0.04 1.69 1.74 3m8uA1 LYS 140 HD3 0.08 -0.04 -0.02 -0.04 1.68 1.66 3m8uA1 LYS 140 HE2 0.14 -0.07 -0.03 -0.04 2.99 2.99 3m8uA1 LYS 140 HE3 0.20 0.05 -0.05 -0.04 2.99 3.15 3m8uA1 ALA 141 H 0.02 0.46 0.03 -0.55 8.40 8.36 3m8uA1 ALA 141 HA -0.02 0.05 0.37 -0.75 4.34 3.99 3m8uA1 ALA 141 HB3 0.00 -0.01 0.10 -0.04 1.41 1.46 3m8uA1 MET 142 H -0.15 0.51 -0.40 -0.55 8.47 7.89 3m8uA1 MET 142 HA -0.01 0.05 0.48 -0.75 4.52 4.28 3m8uA1 MET 142 HB2 -0.75 0.09 0.01 -0.04 2.15 1.45 3m8uA1 MET 142 HB3 -0.32 -0.07 0.03 -0.04 2.03 1.64 3m8uA1 MET 142 HG2 -0.31 0.07 -0.05 -0.04 2.63 2.30 3m8uA1 MET 142 HG3 -0.74 -0.06 -0.07 -0.04 2.56 1.65 3m8uA1 MET 142 HE3 0.08 -0.02 -0.06 -0.04 2.10 2.06 3m8uA1 LYS 143 H -0.02 0.49 -0.61 -0.55 8.42 7.72 3m8uA1 LYS 143 HA 0.04 0.10 0.31 -0.75 4.32 4.01 3m8uA1 LYS 143 HB2 0.06 0.12 -0.09 -0.04 1.87 1.92 3m8uA1 LYS 143 HB3 0.03 -0.09 0.11 -0.04 1.79 1.80 3m8uA1 LYS 143 HG2 0.03 0.14 -0.11 -0.04 1.46 1.48 3m8uA1 LYS 143 HG3 0.03 0.08 -0.43 -0.04 1.46 1.11 3m8uA1 LYS 143 HD2 0.02 -0.01 -0.07 -0.04 1.69 1.59 3m8uA1 LYS 143 HD3 0.04 -0.09 -0.14 -0.04 1.68 1.46 3m8uA1 LYS 143 HE2 0.02 0.06 -0.12 -0.04 2.99 2.91 3m8uA1 LYS 143 HE3 -0.02 -0.04 -0.08 -0.04 2.99 2.81 3m8uA1 PHE 144 H -0.10 0.45 -0.19 -0.55 8.34 7.94 3m8uA1 PHE 144 HA -0.15 0.04 0.41 -0.75 4.62 4.17 3m8uA1 PHE 144 HB2 -1.44 0.12 0.06 -0.04 3.15 1.84 3m8uA1 PHE 144 HB3 -0.76 0.00 -0.05 -0.04 3.06 2.21 3m8uA1 PHE 144 HD2 -0.03 0.08 -0.18 -0.04 7.28 7.11 3m8uA1 PHE 144 HE2 0.12 -0.01 -0.10 -0.04 7.38 7.36 3m8uA1 PHE 144 HZ 0.11 -0.03 -0.15 -0.04 7.32 7.21 3m8uA1 SER 145 H 0.08 0.13 -0.29 -0.55 8.46 7.83 3m8uA1 SER 145 HA 0.24 0.12 0.41 -0.75 4.49 4.51 3m8uA1 SER 145 HB2 0.16 -0.06 0.03 -0.04 3.95 4.04 3m8uA1 SER 145 HB3 0.12 0.06 -0.07 -0.04 3.93 4.00 3m8uA1 THR 146 H 0.04 0.12 -0.26 -0.55 8.28 7.63 3m8uA1 THR 146 HA 0.01 0.22 0.73 -0.75 4.39 4.59 3m8uA1 THR 146 HB -0.01 -0.01 0.03 -0.04 4.32 4.29 3m8uA1 THR 146 HG23 0.02 -0.01 -0.07 -0.04 1.22 1.13 3m8uA1 LEU 147 H -0.02 0.25 -0.15 -0.55 8.37 7.91 3m8uA1 LEU 147 HA -0.10 0.01 0.45 -0.75 4.35 3.95 3m8uA1 LEU 147 HB2 -0.05 0.08 0.04 -0.04 1.64 1.67 3m8uA1 LEU 147 HB3 -0.20 -0.02 0.13 -0.04 1.64 1.51 3m8uA1 LEU 147 HG -0.44 -0.05 -0.24 -0.04 1.64 0.87 3m8uA1 LEU 147 HD13 -0.17 -0.02 0.00 -0.04 0.93 0.70 3m8uA1 LEU 147 HD23 -0.36 -0.02 -0.08 -0.04 0.89 0.39 3m8uA1 LEU 148 H -0.08 0.56 -0.13 -0.55 8.37 8.17 3m8uA1 LEU 148 HA -0.20 0.01 0.46 -0.75 4.35 3.87 3m8uA1 LEU 148 HB2 0.03 0.15 0.09 -0.04 1.64 1.86 3m8uA1 LEU 148 HB3 -0.06 -0.10 -0.13 -0.04 1.64 1.31 3m8uA1 LEU 148 HG -0.29 0.04 0.06 -0.04 1.64 1.41 3m8uA1 LEU 148 HD13 0.27 -0.02 -0.08 -0.04 0.93 1.05 3m8uA1 LEU 148 HD23 -0.32 -0.02 -0.13 -0.04 0.89 0.38 3m8uA1 LYS 149 H -0.10 0.43 0.42 -0.55 8.42 8.61 3m8uA1 LYS 149 HA -0.03 0.15 0.65 -0.75 4.32 4.34 3m8uA1 LYS 149 HB2 -0.05 0.00 -0.20 -0.04 1.87 1.58 3m8uA1 LYS 149 HB3 -0.05 -0.06 -0.10 -0.04 1.79 1.54 3m8uA1 LYS 149 HG2 -0.03 -0.06 -0.18 -0.04 1.46 1.15 3m8uA1 LYS 149 HG3 -0.03 0.03 -0.01 -0.04 1.46 1.42 3m8uA1 LYS 149 HD2 -0.03 0.06 -0.11 -0.04 1.69 1.58 3m8uA1 LYS 149 HD3 -0.03 -0.07 -0.12 -0.04 1.68 1.41 3m8uA1 LYS 149 HE2 -0.02 -0.04 -0.06 -0.04 2.99 2.83 3m8uA1 LYS 149 HE3 -0.02 0.03 -0.03 -0.04 2.99 2.93 3m8uA1 SER 150 H -0.07 0.39 0.24 -0.55 8.46 8.47 3m8uA1 SER 150 HA -0.02 0.15 0.52 -0.75 4.49 4.38 3m8uA1 SER 150 HB2 -0.02 -0.05 -0.04 -0.04 3.95 3.79 3m8uA1 SER 150 HB3 -0.02 0.21 -0.13 -0.04 3.93 3.95 3m8uA1 VAL 151 H -0.04 0.30 0.09 -0.55 8.24 8.04 3m8uA1 VAL 151 HA -0.12 0.15 0.84 -0.75 4.13 4.25 3m8uA1 VAL 151 HB -0.08 0.03 0.13 -0.04 2.12 2.16 3m8uA1 VAL 151 HG13 -0.27 -0.03 -0.18 -0.04 0.97 0.45 3m8uA1 VAL 151 HG23 -0.38 0.01 -0.15 -0.04 0.95 0.39 3m8uA1 GLU 152 H -0.03 0.45 0.22 -0.55 8.60 8.69 3m8uA1 GLU 152 HA 0.00 0.23 0.87 -0.75 4.29 4.63 3m8uA1 GLU 152 HB2 -0.00 -0.08 0.03 -0.04 2.09 1.99 3m8uA1 GLU 152 HB3 0.00 0.14 -0.08 -0.04 1.99 2.00 3m8uA1 GLU 152 HG2 -0.00 0.10 -0.13 -0.04 2.34 2.26 3m8uA1 GLU 152 HG3 -0.01 -0.11 -0.37 -0.04 2.34 1.80 3m8uA1 LYS 153 H 0.01 0.25 0.17 -0.55 8.42 8.29 3m8uA1 LYS 153 HA 0.01 0.06 0.93 -0.75 4.32 4.57 3m8uA1 LYS 153 HB2 0.01 -0.03 0.03 -0.04 1.87 1.84 3m8uA1 LYS 153 HB3 0.01 0.08 0.13 -0.04 1.79 1.96 3m8uA1 LYS 153 HG2 -0.01 0.05 -0.43 -0.04 1.46 1.02 3m8uA1 LYS 153 HG3 -0.02 0.19 -0.02 -0.04 1.46 1.57 3m8uA1 LYS 153 HD2 -0.05 -0.17 -0.27 -0.04 1.69 1.16 3m8uA1 LYS 153 HD3 -0.02 -0.11 -0.13 -0.04 1.68 1.38 3m8uA1 LYS 153 HE2 0.00 0.05 -0.05 -0.04 2.99 2.95 3m8uA1 LYS 153 HE3 -0.01 0.08 -0.10 -0.04 2.99 2.92 3m8uA1 VAL 154 H 0.02 0.47 0.37 -0.55 8.24 8.55 3m8uA1 VAL 154 HA 0.01 0.20 0.74 -0.75 4.13 4.32 3m8uA1 VAL 154 HB 0.02 -0.07 0.01 -0.04 2.12 2.05 3m8uA1 VAL 154 HG13 0.01 0.02 -0.16 -0.04 0.97 0.80 3m8uA1 VAL 154 HG23 0.02 -0.04 -0.12 -0.04 0.95 0.78 3m8uA1 ASP 155 H -0.00 0.27 0.29 -0.55 8.40 8.41 3m8uA1 ASP 155 HA -0.03 0.30 0.22 -0.75 4.63 4.36 3m8uA1 ASP 155 HB2 -0.03 -0.29 0.24 -0.04 2.71 2.59 3m8uA1 ASP 155 HB3 -0.01 0.35 0.11 -0.04 2.70 3.11 3m8uA1 MET 156 H -0.13 0.00 0.17 -0.55 8.47 7.97 3m8uA1 MET 156 H -0.13 0.00 0.17 -0.55 8.47 7.97 3m8uA1 MET 156 HA -0.20 0.00 0.35 -0.75 4.52 3.92 3m8uA1 MET 156 HA -0.20 0.00 0.35 -0.75 4.52 3.92 3m8uA1 MET 156 HB2 -0.24 0.00 0.20 -0.04 2.15 2.07 3m8uA1 MET 156 HB2 -0.24 0.00 0.20 -0.04 2.15 2.07 3m8uA1 MET 156 HB3 -0.89 0.00 0.03 -0.04 2.03 1.14 3m8uA1 MET 156 HB3 -0.89 0.00 0.03 -0.04 2.03 1.14 3m8uA1 MET 156 HG2 -0.17 0.10 0.07 -0.04 2.63 2.59 3m8uA1 MET 156 HG2 -0.17 0.10 0.07 -0.04 2.63 2.59 3m8uA1 MET 156 HG3 -0.26 0.00 0.14 -0.04 2.56 2.40 3m8uA1 MET 156 HG3 -0.26 0.00 0.14 -0.04 2.56 2.40 3m8uA1 MET 156 HE3 -0.12 -0.13 0.12 -0.04 2.10 1.93 3m8uA1 MET 156 HE3 -0.12 -0.13 0.12 -0.04 2.10 1.93 3m8uA1 HIS 157 H -0.09 0.02 -0.32 -0.55 8.41 7.47 3m8uA1 HIS 157 HA -0.08 0.23 0.92 -0.75 4.63 4.95 3m8uA1 HIS 157 HB2 -0.01 0.00 0.08 -0.04 3.26 3.29 3m8uA1 HIS 157 HB3 -0.02 0.26 0.21 -0.04 3.20 3.61 3m8uA1 HIS 157 HD2 -0.01 0.02 -0.01 -0.04 6.97 6.91 3m8uA1 HIS 157 HE1 -0.03 0.05 0.00 -0.04 7.75 7.73 3m8uA1 THR 158 H -0.00 0.36 -0.06 -0.55 8.28 8.02 3m8uA1 THR 158 HA 0.10 0.49 1.04 -0.75 4.39 5.26 3m8uA1 THR 158 HB 0.04 -0.24 0.06 -0.04 4.32 4.13 3m8uA1 THR 158 HG23 0.06 0.03 -0.14 -0.04 1.22 1.13 3m8uA1 VAL 159 H 0.16 0.70 0.37 -0.55 8.24 8.93 3m8uA1 VAL 159 HA 0.06 0.17 1.14 -0.75 4.13 4.74 3m8uA1 VAL 159 HB 0.17 0.06 0.11 -0.04 2.12 2.42 3m8uA1 VAL 159 HG13 0.03 0.04 -0.24 -0.04 0.97 0.76 3m8uA1 VAL 159 HG23 0.05 -0.00 -0.11 -0.04 0.95 0.85 3m8uA1 LYS 160 H 0.05 0.00 0.30 -0.55 8.42 8.21 3m8uA1 LYS 160 H 0.05 0.00 0.30 -0.55 8.42 8.21 3m8uA1 LYS 160 HA 0.09 0.00 1.11 -0.75 4.32 4.77 3m8uA1 LYS 160 HA 0.09 0.00 1.11 -0.75 4.32 4.77 3m8uA1 LYS 160 HB2 0.03 0.00 -0.05 -0.04 1.87 1.81 3m8uA1 LYS 160 HB2 0.03 0.00 -0.05 -0.04 1.87 1.81 3m8uA1 LYS 160 HB3 0.02 -0.05 0.08 -0.04 1.79 1.81 3m8uA1 LYS 160 HB3 0.02 -0.05 0.08 -0.04 1.79 1.81 3m8uA1 LYS 160 HG2 0.02 0.00 -0.35 -0.04 1.46 1.09 3m8uA1 LYS 160 HG2 0.02 0.00 -0.35 -0.04 1.46 1.09 3m8uA1 LYS 160 HG3 0.01 -0.07 -0.14 -0.04 1.46 1.22 3m8uA1 LYS 160 HG3 0.01 -0.07 -0.14 -0.04 1.46 1.22 3m8uA1 LYS 160 HD2 0.00 0.00 -0.14 -0.04 1.69 1.51 3m8uA1 LYS 160 HD2 0.00 0.00 -0.14 -0.04 1.69 1.51 3m8uA1 LYS 160 HD3 -0.00 0.00 -0.15 -0.04 1.68 1.49 3m8uA1 LYS 160 HD3 -0.00 0.00 -0.15 -0.04 1.68 1.49 3m8uA1 LYS 160 HE2 0.00 0.00 -0.10 -0.04 2.99 2.85 3m8uA1 LYS 160 HE2 0.00 0.00 -0.10 -0.04 2.99 2.85 3m8uA1 LYS 160 HE3 0.01 -0.03 -0.09 -0.04 2.99 2.83 3m8uA1 LYS 160 HE3 0.01 -0.03 -0.09 -0.04 2.99 2.83 3m8uA1 ILE 161 H 0.16 0.84 0.37 -0.55 8.25 9.07 3m8uA1 ILE 161 HA -0.04 0.32 1.15 -0.75 4.18 4.85 3m8uA1 ILE 161 HB 0.29 -0.02 0.18 -0.04 1.89 2.30 3m8uA1 ILE 161 HG12 -0.22 0.00 -0.05 -0.04 1.49 1.18 3m8uA1 ILE 161 HG13 0.16 -0.12 -0.18 -0.04 1.21 1.03 3m8uA1 ILE 161 HG23 -0.10 0.03 -0.11 -0.04 0.93 0.71 3m8uA1 ILE 161 HD13 -0.29 0.01 -0.07 -0.04 0.88 0.50 3m8uA1 THR 162 H -0.05 0.57 0.34 -0.55 8.28 8.59 3m8uA1 THR 162 HA -0.02 0.29 1.13 -0.75 4.39 5.04 3m8uA1 THR 162 HB -0.04 -0.07 0.11 -0.04 4.32 4.27 3m8uA1 THR 162 HG23 -0.03 0.05 -0.08 -0.04 1.22 1.12 3m8uA1 LEU 163 H -0.07 0.65 0.39 -0.55 8.37 8.79 3m8uA1 LEU 163 HA -0.20 0.18 0.96 -0.75 4.35 4.53 3m8uA1 LEU 163 HB2 -0.11 -0.02 0.12 -0.04 1.64 1.59 3m8uA1 LEU 163 HB3 -0.23 0.10 0.20 -0.04 1.64 1.67 3m8uA1 LEU 163 HG -0.22 -0.01 -0.06 -0.04 1.64 1.31 3m8uA1 LEU 163 HD13 -0.45 0.02 0.03 -0.04 0.93 0.49 3m8uA1 LEU 163 HD23 -0.94 -0.02 -0.24 -0.04 0.89 -0.35 3m8uA1 ASN 164 H -0.11 0.73 0.34 -0.55 8.53 8.94 3m8uA1 ASN 164 HA -0.05 0.06 0.68 -0.75 4.76 4.69 3m8uA1 ASN 164 HB2 -0.06 0.21 0.13 -0.04 2.88 3.11 3m8uA1 ASN 164 HB3 -0.04 -0.07 0.10 -0.04 2.79 2.74 3m8uA1 ASN 164 HD21 -0.03 0.00 -0.22 -0.04 7.03 6.74 3m8uA1 ASN 164 HD22 -0.04 0.49 -0.22 -0.04 7.74 7.93 3m8uA1 ARG 165 H -0.09 0.21 -0.04 -0.55 8.46 7.99 3m8uA1 ARG 165 HA -0.03 0.08 0.53 -0.75 4.34 4.16 3m8uA1 ARG 165 HB2 -0.04 -0.02 0.07 -0.04 1.90 1.87 3m8uA1 ARG 165 HB3 -0.05 0.11 -0.19 -0.04 1.80 1.63 3m8uA1 ARG 165 HG2 -0.08 -0.06 -0.08 -0.04 1.67 1.41 3m8uA1 ARG 165 HG3 -0.06 0.10 -0.26 -0.04 1.67 1.41 3m8uA1 ARG 165 HD2 -0.10 -0.00 -0.07 -0.04 3.22 3.01 3m8uA1 ARG 165 HD3 -0.09 0.02 -0.12 -0.04 3.22 3.00 3m8uA1 GLN 166 H -0.00 0.10 0.11 -0.55 8.47 8.13 3m8uA1 GLN 166 HA 0.03 0.15 0.43 -0.75 4.36 4.22 3m8uA1 GLN 166 HB2 0.03 -0.06 0.15 -0.04 2.15 2.23 3m8uA1 GLN 166 HB3 0.05 0.05 0.08 -0.04 2.02 2.17 3m8uA1 GLN 166 HG2 0.03 0.05 0.06 -0.04 2.40 2.50 3m8uA1 GLN 166 HG3 0.01 -0.06 0.04 -0.04 2.39 2.34 3m8uA1 GLN 166 HE21 0.01 -0.10 0.00 -0.04 6.97 6.85 3m8uA1 GLN 166 HE22 0.01 0.10 -0.11 -0.04 7.69 7.65 3m8uA1 ASP 167 H 0.10 0.23 0.07 -0.55 8.40 8.24 3m8uA1 ASP 167 HA 0.10 0.21 0.61 -0.75 4.63 4.80 3m8uA1 ASP 167 HB2 -0.01 0.20 -0.17 -0.04 2.71 2.68 3m8uA1 ASP 167 HB3 -0.03 -0.02 0.12 -0.04 2.70 2.73 3m8uA1 ALA 168 H 0.15 0.87 0.30 -0.55 8.40 9.18 3m8uA1 ALA 168 HA 0.18 0.05 0.45 -0.75 4.34 4.26 3m8uA1 ALA 168 HB3 0.18 0.03 0.02 -0.04 1.41 1.60 3m8uA1 THR 169 H 0.20 0.13 -0.39 -0.55 8.28 7.68 3m8uA1 THR 169 HA 0.21 0.17 0.62 -0.75 4.39 4.64 3m8uA1 THR 169 HB 0.20 -0.05 0.06 -0.04 4.32 4.49 3m8uA1 THR 169 HG23 0.24 0.01 -0.07 -0.04 1.22 1.35 3m8uA1 PHE 170 H 0.26 0.55 -0.32 -0.55 8.34 8.28 3m8uA1 PHE 170 HA 0.01 0.05 0.16 -0.75 4.62 4.09 3m8uA1 PHE 170 HB2 -0.15 0.09 0.11 -0.04 3.15 3.16 3m8uA1 PHE 170 HB3 -0.36 0.01 0.06 -0.04 3.06 2.73 3m8uA1 PHE 170 HD2 -0.88 -0.01 -0.09 -0.04 7.28 6.26 3m8uA1 PHE 170 HE2 -0.54 -0.01 -0.09 -0.04 7.38 6.70 3m8uA1 PHE 170 HZ -0.26 -0.01 -0.09 -0.04 7.32 6.92 3m8uA1 LEU 171 H 0.09 0.20 -0.16 -0.55 8.37 7.95 3m8uA1 LEU 171 HA -0.34 0.05 0.31 -0.75 4.35 3.62 3m8uA1 LEU 171 HB2 0.05 0.02 0.03 -0.04 1.64 1.71 3m8uA1 LEU 171 HB3 -0.18 0.04 -0.11 -0.04 1.64 1.35 3m8uA1 LEU 171 HG 0.27 -0.02 -0.04 -0.04 1.64 1.81 3m8uA1 LEU 171 HD13 0.27 0.02 -0.08 -0.04 0.93 1.11 3m8uA1 LEU 171 HD23 -0.55 0.00 -0.11 -0.04 0.89 0.19 3m8uA1 ALA 172 H 0.04 0.13 -0.27 -0.55 8.40 7.75 3m8uA1 ALA 172 HA -0.14 0.09 0.34 -0.75 4.34 3.87 3m8uA1 ALA 172 HB3 0.24 0.04 0.08 -0.04 1.41 1.73 3m8uA1 SER 173 H 0.02 0.54 -0.24 -0.55 8.46 8.23 3m8uA1 SER 173 HA 0.04 -0.04 0.37 -0.75 4.49 4.11 3m8uA1 SER 173 HB2 0.12 0.14 0.05 -0.04 3.95 4.22 3m8uA1 SER 173 HB3 0.21 -0.06 -0.02 -0.04 3.93 4.02 3m8uA1 LEU 174 H -0.29 0.43 -0.36 -0.55 8.37 7.60 3m8uA1 LEU 174 HA -0.30 0.04 0.44 -0.75 4.35 3.77 3m8uA1 LEU 174 HB2 -0.45 0.20 0.09 -0.04 1.64 1.44 3m8uA1 LEU 174 HB3 -0.41 -0.17 0.11 -0.04 1.64 1.13 3m8uA1 LEU 174 HG -1.08 0.25 -0.02 -0.04 1.64 0.75 3m8uA1 LEU 174 HD13 -0.66 -0.04 -0.08 -0.04 0.93 0.11 3m8uA1 LEU 174 HD23 -0.22 -0.01 -0.04 -0.04 0.89 0.57 3m8uA1 GLY 175 H -0.23 0.38 -0.59 -0.55 8.43 7.44 3m8uA1 GLY 175 HA2 -0.24 0.32 0.73 -0.51 4.01 4.32 3m8uA1 GLY 175 HA3 -0.36 -0.03 0.23 -0.51 4.01 3.34 3m8uA1 MET 176 H -0.20 0.45 -0.39 -0.55 8.47 7.79 3m8uA1 MET 176 HA -0.10 0.08 0.39 -0.75 4.52 4.13 3m8uA1 MET 176 HB2 -0.15 0.18 0.09 -0.04 2.15 2.23 3m8uA1 MET 176 HB3 -0.10 -0.19 0.00 -0.04 2.03 1.70 3m8uA1 MET 176 HG2 -0.12 0.01 -0.11 -0.04 2.63 2.37 3m8uA1 MET 176 HG3 -0.01 0.11 -0.02 -0.04 2.56 2.61 3m8uA1 MET 176 HE3 -0.60 -0.03 -0.05 -0.04 2.10 1.38 3m8uA1 ASP 177 H -0.33 0.12 0.11 -0.55 8.40 7.75 3m8uA1 ASP 177 HA -0.33 0.13 0.17 -0.75 4.63 3.85 3m8uA1 ASP 177 HB2 -1.37 -0.02 0.06 -0.04 2.71 1.35 3m8uA1 ASP 177 HB3 -0.82 -0.07 -0.01 -0.04 2.70 1.76 3m8uA1 PHE 178 H -0.00 0.07 -0.30 -0.55 8.34 7.55 3m8uA1 PHE 178 HA -0.02 0.11 0.04 -0.75 4.62 4.00 3m8uA1 PHE 178 HB2 0.10 0.02 0.07 -0.04 3.15 3.29 3m8uA1 PHE 178 HB3 0.08 -0.05 0.04 -0.04 3.06 3.08 3m8uA1 PHE 178 HD2 -0.21 -0.06 -0.16 -0.04 7.28 6.80 3m8uA1 PHE 178 HE2 -0.50 0.03 -0.10 -0.04 7.38 6.76 3m8uA1 PHE 178 HZ -1.40 0.02 -0.13 -0.04 7.32 5.77 3m8uA1 ILE 179 H -0.81 0.41 -0.54 -0.55 8.25 6.75 3m8uA1 ILE 179 HA -0.48 0.23 0.84 -0.75 4.18 4.02 3m8uA1 ILE 179 HB -1.37 -0.07 -0.11 -0.04 1.89 0.30 3m8uA1 ILE 179 HG12 -0.61 -0.05 -0.00 -0.04 1.49 0.79 3m8uA1 ILE 179 HG13 -0.63 -0.05 0.11 -0.04 1.21 0.60 3m8uA1 ILE 179 HG23 -0.63 0.01 0.00 -0.04 0.93 0.27 3m8uA1 ILE 179 HD13 -1.08 0.01 -0.07 -0.04 0.88 -0.30 3m8uA1 SER 180 H -0.28 0.34 -0.39 -0.55 8.46 7.58 3m8uA1 SER 180 HA -0.19 0.11 0.45 -0.75 4.49 4.11 3m8uA1 SER 180 HB2 -0.50 -0.08 -0.03 -0.04 3.95 3.30 3m8uA1 SER 180 HB3 -0.44 -0.06 -0.04 -0.04 3.93 3.35 3m8uA1 ILE 181 H -0.04 0.51 0.30 -0.55 8.25 8.47 3m8uA1 ILE 181 HA 0.14 0.12 0.73 -0.75 4.18 4.41 3m8uA1 ILE 181 HB -0.01 -0.05 0.15 -0.04 1.89 1.94 3m8uA1 ILE 181 HG12 -0.07 0.07 0.01 -0.04 1.49 1.46 3m8uA1 ILE 181 HG13 0.01 -0.09 -0.11 -0.04 1.21 0.98 3m8uA1 ILE 181 HG23 0.35 0.02 -0.20 -0.04 0.93 1.06 3m8uA1 ILE 181 HD13 0.03 0.02 -0.13 -0.04 0.88 0.76 3m8uA1 TYR 182 H 0.48 0.18 0.17 -0.55 8.29 8.57 3m8uA1 TYR 182 HA 0.36 0.20 0.72 -0.75 4.56 5.08 3m8uA1 TYR 182 HB2 0.26 0.00 -0.02 -0.04 3.06 3.26 3m8uA1 TYR 182 HB3 0.08 -0.08 0.08 -0.04 2.98 3.02 3m8uA1 TYR 182 HD2 0.03 0.06 -0.03 -0.04 7.15 7.17 3m8uA1 TYR 182 HE2 -0.07 0.08 -0.05 -0.04 6.85 6.77 3m8uA1 SER 183 H 0.08 0.24 0.16 -0.55 8.46 8.40 3m8uA1 SER 183 HA -0.47 0.10 0.73 -0.75 4.49 4.10 3m8uA1 SER 183 HB2 -1.43 0.16 0.04 -0.04 3.95 2.69 3m8uA1 SER 183 HB3 -0.36 0.06 0.21 -0.04 3.93 3.79 3m8uA1 ALA 184 H -0.17 0.21 0.15 -0.55 8.40 8.04 3m8uA1 ALA 184 HA -0.90 0.13 0.48 -0.75 4.34 3.30 3m8uA1 ALA 184 HB3 -0.08 0.05 -0.04 -0.04 1.41 1.29 3m8uA1 GLU 185 H -0.19 0.08 -0.13 -0.55 8.60 7.82 3m8uA1 GLU 185 HA -0.04 0.15 0.45 -0.75 4.29 4.10 3m8uA1 GLU 185 HB2 0.04 0.02 0.07 -0.04 2.09 2.18 3m8uA1 GLU 185 HB3 0.17 -0.01 0.03 -0.04 1.99 2.13 3m8uA1 GLU 185 HG2 0.28 0.03 -0.11 -0.04 2.34 2.50 3m8uA1 GLU 185 HG3 0.10 0.06 0.03 -0.04 2.34 2.48 3m8uA1 TYR 186 H -0.43 0.04 -0.21 -0.55 8.29 7.14 3m8uA1 TYR 186 HA -1.12 0.08 0.37 -0.75 4.56 3.14 3m8uA1 TYR 186 HB2 -1.22 -0.02 0.08 -0.04 3.06 1.87 3m8uA1 TYR 186 HB3 -0.57 0.14 0.10 -0.04 2.98 2.61 3m8uA1 TYR 186 HD2 -0.47 -0.02 0.03 -0.04 7.15 6.65 3m8uA1 TYR 186 HE2 -0.02 0.05 -0.08 -0.04 6.85 6.77 3m8uA1 ALA 187 H -0.46 0.42 -0.26 -0.55 8.40 7.54 3m8uA1 ALA 187 HA -0.38 -0.01 0.36 -0.75 4.34 3.55 3m8uA1 ALA 187 HB3 -0.96 0.03 0.06 -0.04 1.41 0.51 3m8uA1 ASP 188 H -0.18 0.47 -0.21 -0.55 8.40 7.93 3m8uA1 ASP 188 HA 0.05 0.03 0.41 -0.75 4.63 4.36 3m8uA1 ASP 188 HB2 -0.02 0.08 0.23 -0.04 2.71 2.96 3m8uA1 ASP 188 HB3 0.02 0.00 0.01 -0.04 2.70 2.69 3m8uA1 LYS 189 H -0.01 0.54 -0.11 -0.55 8.42 8.29 3m8uA1 LYS 189 HA 0.07 0.06 0.35 -0.75 4.32 4.05 3m8uA1 LYS 189 HB2 0.15 0.02 0.13 -0.04 1.87 2.13 3m8uA1 LYS 189 HB3 0.18 0.02 0.02 -0.04 1.79 1.97 3m8uA1 LYS 189 HG2 0.15 0.10 0.06 -0.04 1.46 1.73 3m8uA1 LYS 189 HG3 0.38 -0.06 -0.03 -0.04 1.46 1.70 3m8uA1 LYS 189 HD2 0.12 0.03 0.03 -0.04 1.69 1.82 3m8uA1 LYS 189 HD3 0.09 -0.01 -0.03 -0.04 1.68 1.69 3m8uA1 LYS 189 HE2 0.12 -0.06 -0.01 -0.04 2.99 2.99 3m8uA1 LYS 189 HE3 0.12 0.02 -0.00 -0.04 2.99 3.08 3m8uA1 MET 190 H -0.06 0.56 -0.14 -0.55 8.47 8.28 3m8uA1 MET 190 HA 0.02 0.09 0.36 -0.75 4.52 4.23 3m8uA1 MET 190 HB2 -0.12 0.06 0.06 -0.04 2.15 2.11 3m8uA1 MET 190 HB3 -0.07 0.02 -0.14 -0.04 2.03 1.81 3m8uA1 MET 190 HG2 -0.32 0.18 0.01 -0.04 2.63 2.46 3m8uA1 MET 190 HG3 -0.59 -0.11 -0.10 -0.04 2.56 1.71 3m8uA1 MET 190 HE3 0.18 0.02 -0.25 -0.04 2.10 2.00 3m8uA1 LEU 191 H 0.08 0.55 -0.22 -0.55 8.37 8.23 3m8uA1 LEU 191 HA -0.02 -0.07 0.49 -0.75 4.35 3.99 3m8uA1 LEU 191 HB2 0.17 -0.02 0.11 -0.04 1.64 1.86 3m8uA1 LEU 191 HB3 0.09 0.13 0.15 -0.04 1.64 1.97 3m8uA1 LEU 191 HG -0.00 0.05 -0.17 -0.04 1.64 1.48 3m8uA1 LEU 191 HD13 -0.16 -0.02 0.05 -0.04 0.93 0.76 3m8uA1 LEU 191 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.85 3m8uA1 ALA 192 H 0.04 0.50 -0.14 -0.55 8.40 8.25 3m8uA1 ALA 192 HA 0.02 0.05 0.43 -0.75 4.34 4.08 3m8uA1 ALA 192 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 3m8uA1 ALA 193 H 0.03 0.24 -0.41 -0.55 8.40 7.71 3m8uA1 ALA 193 HA 0.02 0.12 0.56 -0.75 4.34 4.29 3m8uA1 ALA 193 HB3 0.04 -0.02 0.11 -0.04 1.41 1.50 3m8uA1 GLY 194 H 0.00 0.37 -0.57 -0.55 8.43 7.68 3m8uA1 GLY 194 HA2 -0.01 0.05 0.32 -0.51 4.01 3.86 3m8uA1 GLY 194 HA3 0.00 0.10 0.44 -0.51 4.01 4.04 3m8uA1 LYS 195 H -0.00 0.53 -0.16 -0.55 8.42 8.24 3m8uA1 LYS 195 HA -0.01 0.12 0.78 -0.75 4.32 4.46 3m8uA1 LYS 195 HB2 0.01 -0.19 0.14 -0.04 1.87 1.79 3m8uA1 LYS 195 HB3 0.01 0.19 -0.09 -0.04 1.79 1.86 3m8uA1 LYS 195 HG2 0.02 0.18 -0.19 -0.04 1.46 1.43 3m8uA1 LYS 195 HG3 0.02 -0.12 0.06 -0.04 1.46 1.38 3m8uA1 LYS 195 HD2 0.04 -0.12 0.01 -0.04 1.69 1.58 3m8uA1 LYS 195 HD3 0.03 0.09 -0.03 -0.04 1.68 1.74 3m8uA1 LYS 195 HE2 0.05 0.13 -0.01 -0.04 2.99 3.12 3m8uA1 LYS 195 HE3 0.07 -0.08 -0.01 -0.04 2.99 2.92 3m8uA1 PRO 196 HA 0.06 0.15 0.15 -0.51 4.44 4.29 3m8uA1 PRO 196 HB2 -0.41 0.04 -0.05 -0.04 2.28 1.81 3m8uA1 PRO 196 HB3 -0.33 0.15 0.03 -0.04 2.02 1.83 3m8uA1 PRO 196 HG2 -0.13 -0.11 0.04 -0.04 2.03 1.79 3m8uA1 PRO 196 HG3 -0.19 0.24 0.03 -0.04 2.03 2.07 3m8uA1 PRO 196 HD2 -0.05 0.22 -0.06 -0.04 3.68 3.75 3m8uA1 PRO 196 HD3 -0.06 0.29 -0.07 -0.04 3.65 3.77 3m8uA1 GLU 197 H -0.01 0.00 -0.29 -0.55 8.60 7.75 3m8uA1 GLU 197 H -0.01 0.00 -0.29 -0.55 8.60 7.75 3m8uA1 GLU 197 HA 0.05 0.00 0.28 -0.75 4.29 3.87 3m8uA1 GLU 197 HA 0.05 0.00 0.28 -0.75 4.29 3.87 3m8uA1 GLU 197 HB2 0.01 0.00 0.00 -0.04 2.09 2.07 3m8uA1 GLU 197 HB2 0.01 0.00 0.00 -0.04 2.09 2.07 3m8uA1 GLU 197 HB3 0.03 0.02 0.05 -0.04 1.99 2.05 3m8uA1 GLU 197 HB3 0.03 0.02 0.05 -0.04 1.99 2.05 3m8uA1 GLU 197 HG2 0.00 0.00 0.07 -0.04 2.34 2.38 3m8uA1 GLU 197 HG2 0.00 0.00 0.07 -0.04 2.34 2.38 3m8uA1 GLU 197 HG3 -0.02 0.00 0.06 -0.04 2.34 2.34 3m8uA1 GLU 197 HG3 -0.02 0.00 0.06 -0.04 2.34 2.34 3m8uA1 THR 198 H 0.00 0.42 -0.60 -0.55 8.28 7.55 3m8uA1 THR 198 HA 0.04 0.04 0.31 -0.75 4.39 4.02 3m8uA1 THR 198 HB -0.08 0.08 0.03 -0.04 4.32 4.32 3m8uA1 THR 198 HG23 0.11 0.01 -0.09 -0.04 1.22 1.21 3m8uA1 ILE 199 H -0.08 0.41 -0.24 -0.55 8.25 7.79 3m8uA1 ILE 199 HA -0.11 0.17 0.36 -0.75 4.18 3.84 3m8uA1 ILE 199 HB -0.11 -0.05 0.04 -0.04 1.89 1.74 3m8uA1 ILE 199 HG12 0.15 0.14 -0.02 -0.04 1.49 1.72 3m8uA1 ILE 199 HG13 0.13 0.03 -0.43 -0.04 1.21 0.90 3m8uA1 ILE 199 HG23 -0.77 0.00 -0.09 -0.04 0.93 0.04 3m8uA1 ILE 199 HD13 -0.21 -0.01 -0.07 -0.04 0.88 0.55 3m8uA1 ASP 200 H 0.08 0.22 -0.41 -0.55 8.40 7.75 3m8uA1 ASP 200 HA 0.22 0.09 0.52 -0.75 4.63 4.70 3m8uA1 ASP 200 HB2 0.09 0.09 0.10 -0.04 2.71 2.95 3m8uA1 ASP 200 HB3 0.10 -0.04 -0.05 -0.04 2.70 2.67 3m8uA1 THR 201 H 0.07 0.32 -0.03 -0.55 8.28 8.09 3m8uA1 THR 201 HA 0.11 -0.01 0.45 -0.75 4.39 4.18 3m8uA1 THR 201 HB 0.08 -0.00 0.04 -0.04 4.32 4.40 3m8uA1 THR 201 HG23 0.08 0.01 -0.01 -0.04 1.22 1.26 3m8uA1 THR 202 H 0.02 0.35 -0.45 -0.55 8.28 7.65 3m8uA1 THR 202 HA -0.44 0.15 0.82 -0.75 4.39 4.16 3m8uA1 THR 202 HB 0.15 0.08 0.15 -0.04 4.32 4.66 3m8uA1 THR 202 HG23 0.19 -0.03 -0.04 -0.04 1.22 1.30 3m8uA1 PRO 203 HA 0.14 0.13 0.22 -0.51 4.44 4.42 3m8uA1 PRO 203 HB2 -0.22 -0.07 -0.08 -0.04 2.28 1.86 3m8uA1 PRO 203 HB3 0.10 0.16 0.08 -0.04 2.02 2.32 3m8uA1 PRO 203 HG2 -0.41 -0.09 0.12 -0.04 2.03 1.61 3m8uA1 PRO 203 HG3 -0.17 0.09 0.10 -0.04 2.03 2.00 3m8uA1 PRO 203 HD2 -1.65 0.06 0.16 -0.04 3.68 2.20 3m8uA1 PRO 203 HD3 -0.38 0.21 -0.32 -0.04 3.65 3.11 3m8uA1 ILE 204 H 0.15 0.21 0.23 -0.55 8.25 8.28 3m8uA1 ILE 204 HA 0.04 0.12 0.77 -0.75 4.18 4.35 3m8uA1 ILE 204 HB -0.35 -0.10 0.18 -0.04 1.89 1.58 3m8uA1 ILE 204 HG12 -0.33 0.16 -0.29 -0.04 1.49 0.98 3m8uA1 ILE 204 HG13 -1.24 -0.09 -0.09 -0.04 1.21 -0.25 3m8uA1 ILE 204 HG23 -0.06 -0.02 -0.09 -0.04 0.93 0.72 3m8uA1 ILE 204 HD13 0.00 0.03 -0.27 -0.04 0.88 0.61 3m8uA1 GLY 205 H -0.17 0.19 0.20 -0.55 8.43 8.11 3m8uA1 GLY 205 HA2 0.16 0.16 0.87 -0.51 4.01 4.69 3m8uA1 GLY 205 HA3 -0.38 0.23 0.52 -0.51 4.01 3.87 3m8uA1 THR 206 H -0.16 0.10 0.29 -0.55 8.28 7.96 3m8uA1 THR 206 HA -0.35 0.27 0.93 -0.75 4.39 4.49 3m8uA1 THR 206 HB -0.09 0.02 0.09 -0.04 4.32 4.30 3m8uA1 THR 206 HG23 -1.08 -0.01 -0.17 -0.04 1.22 -0.08 3m8uA1 GLY 207 H -0.10 0.31 -0.06 -0.55 8.43 8.04 3m8uA1 GLY 207 HA2 0.10 0.05 -0.02 -0.51 4.01 3.63 3m8uA1 GLY 207 HA3 0.01 0.04 -0.22 -0.51 4.01 3.33 3m8uA1 PRO 208 HA -1.54 0.02 0.31 -0.51 4.44 2.72 3m8uA1 PRO 208 HB2 -1.00 -0.07 0.05 -0.04 2.28 1.22 3m8uA1 PRO 208 HB3 -1.84 0.05 0.13 -0.04 2.02 0.31 3m8uA1 PRO 208 HG2 -0.21 0.10 0.16 -0.04 2.03 2.04 3m8uA1 PRO 208 HG3 -0.47 0.02 0.11 -0.04 2.03 1.65 3m8uA1 PRO 208 HD2 -0.15 0.21 0.04 -0.04 3.68 3.73 3m8uA1 PRO 208 HD3 -0.56 0.08 0.11 -0.04 3.65 3.23 3m8uA1 PHE 209 H -0.08 0.61 -0.03 -0.55 8.34 8.30 3m8uA1 PHE 209 HA -0.10 0.14 0.92 -0.75 4.62 4.82 3m8uA1 PHE 209 HB2 -0.14 0.02 -0.15 -0.04 3.15 2.84 3m8uA1 PHE 209 HB3 -0.03 -0.09 -0.10 -0.04 3.06 2.79 3m8uA1 PHE 209 HD2 -0.12 0.05 -0.27 -0.04 7.28 6.89 3m8uA1 PHE 209 HE2 -0.12 0.03 -0.19 -0.04 7.38 7.06 3m8uA1 PHE 209 HZ -0.10 0.06 -0.18 -0.04 7.32 7.05 3m8uA1 LEU 210 H -0.02 0.58 0.29 -0.55 8.37 8.68 3m8uA1 LEU 210 HA -0.44 0.17 0.96 -0.75 4.35 4.29 3m8uA1 LEU 210 HB2 -0.43 0.06 0.14 -0.04 1.64 1.37 3m8uA1 LEU 210 HB3 -1.25 -0.00 -0.02 -0.04 1.64 0.32 3m8uA1 LEU 210 HG -0.12 0.00 0.07 -0.04 1.64 1.54 3m8uA1 LEU 210 HD13 -0.09 0.03 -0.22 -0.04 0.93 0.61 3m8uA1 LEU 210 HD23 -0.11 -0.02 -0.03 -0.04 0.89 0.69 3m8uA1 PHE 211 H 0.09 0.20 0.19 -0.55 8.34 8.28 3m8uA1 PHE 211 HA -0.21 0.09 0.59 -0.75 4.62 4.35 3m8uA1 PHE 211 HB2 -0.06 0.01 0.16 -0.04 3.15 3.22 3m8uA1 PHE 211 HB3 -0.09 0.14 0.23 -0.04 3.06 3.30 3m8uA1 PHE 211 HD2 -0.21 0.04 0.01 -0.04 7.28 7.08 3m8uA1 PHE 211 HE2 -0.54 -0.00 0.01 -0.04 7.38 6.81 3m8uA1 PHE 211 HZ -0.45 -0.01 -0.05 -0.04 7.32 6.76 3m8uA1 ALA 212 H -0.81 0.70 0.41 -0.55 8.40 8.15 3m8uA1 ALA 212 HA -0.29 0.16 0.86 -0.75 4.34 4.32 3m8uA1 ALA 212 HB3 -0.22 -0.02 -0.10 -0.04 1.41 1.02 3m8uA1 GLY 213 H -2.19 0.06 0.07 -0.55 8.43 5.82 3m8uA1 GLY 213 HA2 -0.51 0.02 0.31 -0.51 4.01 3.32 3m8uA1 GLY 213 HA3 -0.36 0.25 0.68 -0.51 4.01 4.07 3m8uA1 TYR 214 H 0.01 0.27 0.20 -0.55 8.29 8.22 3m8uA1 TYR 214 HA -0.05 0.25 1.08 -0.75 4.56 5.08 3m8uA1 TYR 214 HB2 0.05 0.01 -0.01 -0.04 3.06 3.07 3m8uA1 TYR 214 HB3 0.10 0.01 0.11 -0.04 2.98 3.16 3m8uA1 TYR 214 HD2 0.24 0.05 -0.14 -0.04 7.15 7.26 3m8uA1 TYR 214 HE2 0.20 -0.02 -0.10 -0.04 6.85 6.89 3m8uA1 GLN 215 H -0.18 0.67 0.32 -0.55 8.47 8.74 3m8uA1 GLN 215 HA -0.27 0.15 0.93 -0.75 4.36 4.42 3m8uA1 GLN 215 HB2 -0.11 -0.09 0.21 -0.04 2.15 2.12 3m8uA1 GLN 215 HB3 -0.12 0.09 0.06 -0.04 2.02 2.00 3m8uA1 GLN 215 HG2 -0.09 0.05 -0.00 -0.04 2.40 2.32 3m8uA1 GLN 215 HG3 -0.10 -0.06 -0.18 -0.04 2.39 2.01 3m8uA1 GLN 215 HE21 -0.04 0.02 -0.03 -0.04 6.97 6.89 3m8uA1 GLN 215 HE22 -0.05 0.02 -0.01 -0.04 7.69 7.61 3m8uA1 VAL 216 H -0.32 0.19 0.10 -0.55 8.24 7.66 3m8uA1 VAL 216 HA -0.50 -0.03 0.26 -0.75 4.13 3.10 3m8uA1 VAL 216 HB -0.07 0.04 0.12 -0.04 2.12 2.18 3m8uA1 VAL 216 HG13 0.07 0.01 -0.12 -0.04 0.97 0.89 3m8uA1 VAL 216 HG23 0.01 0.02 0.06 -0.04 0.95 0.99 3m8uA1 ASP 217 H 0.17 0.07 0.17 -0.55 8.40 8.25 3m8uA1 ASP 217 HA 0.11 -0.07 0.33 -0.75 4.63 4.25 3m8uA1 ASP 217 HB2 0.02 0.20 -0.14 -0.04 2.71 2.75 3m8uA1 ASP 217 HB3 0.04 0.03 0.22 -0.04 2.70 2.94 3m8uA1 GLN 218 H -0.02 0.38 -0.34 -0.55 8.47 7.94 3m8uA1 GLN 218 HA 0.03 0.23 0.95 -0.75 4.36 4.82 3m8uA1 GLN 218 HB2 -0.05 -0.03 0.09 -0.04 2.15 2.12 3m8uA1 GLN 218 HB3 -0.00 -0.04 0.01 -0.04 2.02 1.94 3m8uA1 GLN 218 HG2 -0.01 0.05 -0.04 -0.04 2.40 2.36 3m8uA1 GLN 218 HG3 -0.04 0.18 -0.27 -0.04 2.39 2.23 3m8uA1 GLN 218 HE21 -0.04 -0.01 -0.02 -0.04 6.97 6.86 3m8uA1 GLN 218 HE22 -0.05 0.05 -0.07 -0.04 7.69 7.58 3m8uA1 LYS 219 H 0.03 0.43 0.31 -0.55 8.42 8.64 3m8uA1 LYS 219 HA 0.22 0.18 0.71 -0.75 4.32 4.68 3m8uA1 LYS 219 HB2 0.12 -0.01 -0.11 -0.04 1.87 1.83 3m8uA1 LYS 219 HB3 0.08 0.12 -0.23 -0.04 1.79 1.72 3m8uA1 LYS 219 HG2 0.01 -0.06 -0.11 -0.04 1.46 1.25 3m8uA1 LYS 219 HG3 0.02 0.00 -0.35 -0.04 1.46 1.09 3m8uA1 LYS 219 HD2 -0.00 0.02 -0.15 -0.04 1.69 1.51 3m8uA1 LYS 219 HD3 0.04 -0.04 -0.15 -0.04 1.68 1.48 3m8uA1 LYS 219 HE2 0.01 0.02 -0.15 -0.04 2.99 2.84 3m8uA1 LYS 219 HE3 -0.01 -0.00 -0.09 -0.04 2.99 2.84 3m8uA1 SER 220 H 0.31 0.34 0.34 -0.55 8.46 8.90 3m8uA1 SER 220 HA 0.08 0.33 1.08 -0.75 4.49 5.22 3m8uA1 SER 220 HB2 -0.09 0.09 0.16 -0.04 3.95 4.07 3m8uA1 SER 220 HB3 0.47 -0.03 0.16 -0.04 3.93 4.48 3m8uA1 ARG 221 H -0.57 0.61 0.29 -0.55 8.46 8.24 3m8uA1 ARG 221 HA -0.11 0.16 1.08 -0.75 4.34 4.71 3m8uA1 ARG 221 HB2 -0.31 0.09 -0.13 -0.04 1.90 1.51 3m8uA1 ARG 221 HB3 -0.14 -0.01 0.04 -0.04 1.80 1.66 3m8uA1 ARG 221 HG2 -0.05 -0.02 -0.18 -0.04 1.67 1.38 3m8uA1 ARG 221 HG3 -0.12 -0.05 -0.40 -0.04 1.67 1.06 3m8uA1 ARG 221 HD2 -0.06 -0.01 -0.12 -0.04 3.22 2.99 3m8uA1 ARG 221 HD3 -0.13 0.09 -0.09 -0.04 3.22 3.05 3m8uA1 TYR 222 H 0.04 0.49 0.43 -0.55 8.29 8.70 3m8uA1 TYR 222 HA -0.12 0.34 0.98 -0.75 4.56 5.01 3m8uA1 TYR 222 HB2 -0.19 -0.24 -0.05 -0.04 3.06 2.55 3m8uA1 TYR 222 HB3 -0.05 0.11 -0.05 -0.04 2.98 2.95 3m8uA1 TYR 222 HD2 -0.11 0.00 -0.31 -0.04 7.15 6.69 3m8uA1 TYR 222 HE2 -0.25 0.03 -0.13 -0.04 6.85 6.46 3m8uA1 LEU 223 H 0.07 0.56 0.32 -0.55 8.37 8.77 3m8uA1 LEU 223 HA 0.12 0.07 1.01 -0.75 4.35 4.80 3m8uA1 LEU 223 HB2 -0.00 -0.01 0.04 -0.04 1.64 1.63 3m8uA1 LEU 223 HB3 0.03 0.13 0.16 -0.04 1.64 1.92 3m8uA1 LEU 223 HG -0.04 -0.12 -0.32 -0.04 1.64 1.12 3m8uA1 LEU 223 HD13 -0.03 0.02 -0.02 -0.04 0.93 0.85 3m8uA1 LEU 223 HD23 0.01 0.01 0.07 -0.04 0.89 0.93 3m8uA1 ALA 224 H 0.14 0.53 0.25 -0.55 8.40 8.77 3m8uA1 ALA 224 HA -0.15 0.13 0.67 -0.75 4.34 4.23 3m8uA1 ALA 224 HB3 0.00 0.06 0.16 -0.04 1.41 1.60 3m8uA1 HIS 225 H -0.14 0.70 0.31 -0.55 8.41 8.73 3m8uA1 HIS 225 HA -0.05 0.03 0.62 -0.75 4.63 4.47 3m8uA1 HIS 225 HB2 -0.13 0.07 -0.18 -0.04 3.26 2.99 3m8uA1 HIS 225 HB3 -0.13 0.08 0.12 -0.04 3.20 3.23 3m8uA1 HIS 225 HD2 0.29 0.32 -0.21 -0.04 6.97 7.32 3m8uA1 HIS 225 HE1 0.14 0.08 -0.23 -0.04 7.75 7.69 3m8uA1 LYS 226 H 0.10 0.32 0.15 -0.55 8.42 8.43 3m8uA1 LYS 226 HA -0.03 0.17 0.23 -0.75 4.32 3.94 3m8uA1 LYS 226 HB2 0.03 -0.06 0.11 -0.04 1.87 1.91 3m8uA1 LYS 226 HB3 -0.00 0.10 0.06 -0.04 1.79 1.91 3m8uA1 LYS 226 HG2 0.01 0.05 0.04 -0.04 1.46 1.52 3m8uA1 LYS 226 HG3 0.03 0.10 0.12 -0.04 1.46 1.67 3m8uA1 LYS 226 HD2 0.03 -0.02 0.04 -0.04 1.69 1.70 3m8uA1 LYS 226 HD3 0.01 0.03 0.03 -0.04 1.68 1.71 3m8uA1 LYS 226 HE2 0.01 0.02 0.03 -0.04 2.99 3.01 3m8uA1 LYS 226 HE3 0.02 0.01 0.05 -0.04 2.99 3.03 3m8uA1 GLU 227 H -0.22 0.00 -0.36 -0.55 8.60 7.47 3m8uA1 GLU 227 H -0.22 0.00 -0.36 -0.55 8.60 7.47 3m8uA1 GLU 227 HA -0.10 0.00 0.59 -0.75 4.29 4.02 3m8uA1 GLU 227 HA -0.10 0.00 0.59 -0.75 4.29 4.02 3m8uA1 GLU 227 HB2 -0.05 0.00 -0.02 -0.04 2.09 1.99 3m8uA1 GLU 227 HB2 -0.05 0.00 -0.02 -0.04 2.09 1.99 3m8uA1 GLU 227 HB3 -0.03 -0.02 0.13 -0.04 1.99 2.03 3m8uA1 GLU 227 HB3 -0.03 -0.02 0.13 -0.04 1.99 2.03 3m8uA1 GLU 227 HG2 0.04 0.00 -0.02 -0.04 2.34 2.32 3m8uA1 GLU 227 HG2 0.04 0.00 -0.02 -0.04 2.34 2.32 3m8uA1 GLU 227 HG3 -0.01 0.00 -0.10 -0.04 2.34 2.19 3m8uA1 GLU 227 HG3 -0.01 0.00 -0.10 -0.04 2.34 2.19 3m8uA1 TYR 228 H -0.30 0.48 -0.47 -0.55 8.29 7.45 3m8uA1 TYR 228 HA -0.35 0.11 0.32 -0.75 4.56 3.89 3m8uA1 TYR 228 HB2 -0.28 0.12 0.09 -0.04 3.06 2.94 3m8uA1 TYR 228 HB3 -0.30 0.02 -0.18 -0.04 2.98 2.47 3m8uA1 TYR 228 HD2 -0.29 0.30 -0.08 -0.04 7.15 7.04 3m8uA1 TYR 228 HE2 -0.79 0.07 -0.07 -0.04 6.85 6.01 3m8uA1 TRP 229 H -0.42 0.18 0.18 -0.55 7.97 7.37 3m8uA1 TRP 229 HA -0.22 0.14 0.24 -0.75 4.62 4.02 3m8uA1 TRP 229 HB2 -0.20 0.06 0.02 -0.04 3.23 3.07 3m8uA1 TRP 229 HB3 -0.21 -0.08 0.13 -0.04 3.23 3.02 3m8uA1 TRP 229 HD1 -0.24 0.07 0.05 -0.04 7.22 7.06 3m8uA1 TRP 229 HE1 -0.10 -0.05 -0.11 -0.04 10.20 9.90 3m8uA1 TRP 229 HE3 -0.19 0.01 -0.36 -0.04 7.59 7.01 3m8uA1 TRP 229 HZ2 -0.06 -0.07 -0.08 -0.04 7.44 7.19 3m8uA1 TRP 229 HZ3 -0.07 0.02 -0.09 -0.04 7.13 6.95 3m8uA1 TRP 229 HH2 -0.03 0.14 -0.04 -0.04 7.19 7.22 3m8uA1 LYS 230 H -2.13 0.01 -0.36 -0.55 8.42 5.38 3m8uA1 LYS 230 HA -0.39 0.18 0.69 -0.75 4.32 4.05 3m8uA1 LYS 230 HB2 -2.59 -0.08 -0.01 -0.04 1.87 -0.85 3m8uA1 LYS 230 HB3 -0.74 0.04 -0.05 -0.04 1.79 1.01 3m8uA1 LYS 230 HG2 -0.16 0.02 0.11 -0.04 1.46 1.39 3m8uA1 LYS 230 HG3 -0.32 0.02 0.04 -0.04 1.46 1.17 3m8uA1 LYS 230 HD2 -0.55 -0.02 -0.03 -0.04 1.69 1.05 3m8uA1 LYS 230 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.56 3m8uA1 LYS 230 HE2 0.06 -0.01 0.00 -0.04 2.99 3.00 3m8uA1 LYS 230 HE3 0.12 0.03 -0.01 -0.04 2.99 3.09 3m8uA1 GLY 231 H -0.29 0.37 -0.41 -0.55 8.43 7.54 3m8uA1 GLY 231 HA2 -0.04 -0.02 0.31 -0.51 4.01 3.75 3m8uA1 GLY 231 HA3 -0.01 0.20 0.75 -0.51 4.01 4.44 3m8uA1 LYS 232 H -0.01 0.11 0.12 -0.55 8.42 8.08 3m8uA1 LYS 232 HA 0.01 -0.02 0.30 -0.75 4.32 3.86 3m8uA1 LYS 232 HB2 -0.02 0.10 0.19 -0.04 1.87 2.10 3m8uA1 LYS 232 HB3 -0.01 0.01 0.07 -0.04 1.79 1.82 3m8uA1 LYS 232 HG2 -0.02 0.29 -0.13 -0.04 1.46 1.55 3m8uA1 LYS 232 HG3 -0.04 -0.13 -0.14 -0.04 1.46 1.12 3m8uA1 LYS 232 HD2 -0.00 -0.07 -0.04 -0.04 1.69 1.54 3m8uA1 LYS 232 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.64 3m8uA1 LYS 232 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.89 3m8uA1 LYS 232 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 3m8uA1 ALA 233 H -0.08 0.04 0.18 -0.55 8.40 8.00 3m8uA1 ALA 233 HA -0.14 0.07 0.51 -0.75 4.34 4.02 3m8uA1 ALA 233 HB3 -0.20 -0.01 0.16 -0.04 1.41 1.32 3m8uA1 ASP 234 H -0.12 0.10 0.21 -0.55 8.40 8.05 3m8uA1 ASP 234 HA -0.02 0.13 0.46 -0.75 4.63 4.45 3m8uA1 ASP 234 HB2 -0.04 0.21 0.09 -0.04 2.71 2.93 3m8uA1 ASP 234 HB3 -0.01 -0.04 0.11 -0.04 2.70 2.71 3m8uA1 ILE 235 H 0.08 0.03 -0.11 -0.55 8.25 7.70 3m8uA1 ILE 235 HA 0.10 0.18 0.88 -0.75 4.18 4.58 3m8uA1 ILE 235 HB 0.23 -0.01 0.02 -0.04 1.89 2.09 3m8uA1 ILE 235 HG12 0.15 0.01 -0.16 -0.04 1.49 1.44 3m8uA1 ILE 235 HG13 0.08 0.18 -0.18 -0.04 1.21 1.25 3m8uA1 ILE 235 HG23 0.13 -0.05 -0.21 -0.04 0.93 0.76 3m8uA1 ILE 235 HD13 0.03 0.01 -0.17 -0.04 0.88 0.70 3m8uA1 ASP 236 H 0.09 0.40 0.27 -0.55 8.40 8.62 3m8uA1 ASP 236 HA 0.08 0.20 0.49 -0.75 4.63 4.64 3m8uA1 ASP 236 HB2 0.06 0.01 0.16 -0.04 2.71 2.89 3m8uA1 ASP 236 HB3 0.05 0.04 0.05 -0.04 2.70 2.79 3m8uA1 ARG 237 H 0.11 0.00 0.18 -0.55 8.46 8.20 3m8uA1 ARG 237 H 0.11 0.00 0.18 -0.55 8.46 8.20 3m8uA1 ARG 237 HA 0.10 0.00 0.98 -0.75 4.34 4.66 3m8uA1 ARG 237 HA 0.10 0.00 0.98 -0.75 4.34 4.66 3m8uA1 ARG 237 HB2 0.05 0.00 -0.21 -0.04 1.90 1.70 3m8uA1 ARG 237 HB2 0.05 0.00 -0.21 -0.04 1.90 1.70 3m8uA1 ARG 237 HB3 0.06 -0.08 -0.04 -0.04 1.80 1.70 3m8uA1 ARG 237 HB3 0.06 -0.08 -0.04 -0.04 1.80 1.70 3m8uA1 ARG 237 HG2 0.05 0.00 -0.21 -0.04 1.67 1.46 3m8uA1 ARG 237 HG2 0.05 0.00 -0.21 -0.04 1.67 1.46 3m8uA1 ARG 237 HG3 0.04 0.05 0.10 -0.04 1.67 1.82 3m8uA1 ARG 237 HG3 0.04 0.05 0.10 -0.04 1.67 1.82 3m8uA1 ARG 237 HD2 0.01 0.00 -0.05 -0.04 3.22 3.15 3m8uA1 ARG 237 HD2 0.01 0.00 -0.05 -0.04 3.22 3.15 3m8uA1 ARG 237 HD3 0.02 0.00 -0.11 -0.04 3.22 3.10 3m8uA1 ARG 237 HD3 0.02 0.00 -0.11 -0.04 3.22 3.10 3m8uA1 LEU 238 H 0.09 0.00 0.28 -0.55 8.37 8.19 3m8uA1 LEU 238 H 0.09 0.00 0.28 -0.55 8.37 8.19 3m8uA1 LEU 238 HA 0.13 0.00 0.96 -0.75 4.35 4.69 3m8uA1 LEU 238 HA 0.13 0.00 0.96 -0.75 4.35 4.69 3m8uA1 LEU 238 HB2 -0.03 0.00 0.01 -0.04 1.64 1.58 3m8uA1 LEU 238 HB2 -0.03 0.00 0.01 -0.04 1.64 1.58 3m8uA1 LEU 238 HB3 0.01 0.00 -0.09 -0.04 1.64 1.52 3m8uA1 LEU 238 HB3 0.01 0.00 -0.09 -0.04 1.64 1.52 3m8uA1 LEU 238 HG -0.60 0.00 -0.36 -0.04 1.64 0.64 3m8uA1 LEU 238 HG -0.60 0.00 -0.36 -0.04 1.64 0.64 3m8uA1 LEU 238 HD13 -0.64 0.00 -0.16 -0.04 0.93 0.09 3m8uA1 LEU 238 HD13 -0.64 0.00 -0.16 -0.04 0.93 0.09 3m8uA1 LEU 238 HD23 -0.06 0.03 -0.23 -0.04 0.89 0.60 3m8uA1 LEU 238 HD23 -0.06 0.03 -0.23 -0.04 0.89 0.60 3m8uA1 ILE 239 H 0.23 0.74 0.32 -0.55 8.25 8.99 3m8uA1 ILE 239 HA 0.21 0.28 1.05 -0.75 4.18 4.96 3m8uA1 ILE 239 HB 0.11 -0.03 0.16 -0.04 1.89 2.09 3m8uA1 ILE 239 HG12 0.09 -0.14 -0.34 -0.04 1.49 1.05 3m8uA1 ILE 239 HG13 0.05 0.11 -0.12 -0.04 1.21 1.21 3m8uA1 ILE 239 HG23 0.09 -0.01 -0.17 -0.04 0.93 0.80 3m8uA1 ILE 239 HD13 0.03 0.05 -0.09 -0.04 0.88 0.83 3m8uA1 PHE 240 H 0.48 0.69 0.20 -0.55 8.34 9.16 3m8uA1 PHE 240 HA 0.11 0.33 1.00 -0.75 4.62 5.31 3m8uA1 PHE 240 HB2 0.32 0.01 0.23 -0.04 3.15 3.66 3m8uA1 PHE 240 HB3 0.16 0.00 0.05 -0.04 3.06 3.24 3m8uA1 PHE 240 HD2 0.11 -0.11 -0.33 -0.04 7.28 6.91 3m8uA1 PHE 240 HE2 -0.13 -0.05 -0.30 -0.04 7.38 6.85 3m8uA1 PHE 240 HZ -0.20 0.10 -0.11 -0.04 7.32 7.07 3m8uA1 GLU 241 H 0.11 0.00 0.07 -0.55 8.60 8.23 3m8uA1 GLU 241 H 0.11 0.00 0.07 -0.55 8.60 8.23 3m8uA1 GLU 241 HA 0.11 0.00 0.72 -0.75 4.29 4.37 3m8uA1 GLU 241 HA 0.11 0.00 0.72 -0.75 4.29 4.37 3m8uA1 GLU 241 HB2 0.03 0.00 0.06 -0.04 2.09 2.15 3m8uA1 GLU 241 HB2 0.03 0.00 0.06 -0.04 2.09 2.15 3m8uA1 GLU 241 HB3 0.04 0.00 -0.08 -0.04 1.99 1.91 3m8uA1 GLU 241 HB3 0.04 0.00 -0.08 -0.04 1.99 1.91 3m8uA1 GLU 241 HG2 0.08 0.00 -0.12 -0.04 2.34 2.26 3m8uA1 GLU 241 HG2 0.08 0.00 -0.12 -0.04 2.34 2.26 3m8uA1 GLU 241 HG3 0.03 0.06 -0.04 -0.04 2.34 2.34 3m8uA1 GLU 241 HG3 0.03 0.06 -0.04 -0.04 2.34 2.34 3m8uA1 ILE 242 H 0.11 0.79 0.23 -0.55 8.25 8.83 3m8uA1 ILE 242 HA 0.08 0.14 0.53 -0.75 4.18 4.18 3m8uA1 ILE 242 HB 0.11 0.11 -0.18 -0.04 1.89 1.89 3m8uA1 ILE 242 HG12 0.16 0.04 -0.43 -0.04 1.49 1.21 3m8uA1 ILE 242 HG13 0.20 -0.01 -0.27 -0.04 1.21 1.09 3m8uA1 ILE 242 HG23 0.08 -0.03 -0.36 -0.04 0.93 0.57 3m8uA1 ILE 242 HD13 0.30 -0.04 -0.23 -0.04 0.88 0.87 3m8uA1 VAL 243 H 0.03 0.62 0.13 -0.55 8.24 8.48 3m8uA1 VAL 243 HA 0.02 0.19 0.81 -0.75 4.13 4.40 3m8uA1 VAL 243 HB 0.01 -0.02 0.05 -0.04 2.12 2.11 3m8uA1 VAL 243 HG13 0.01 0.00 -0.19 -0.04 0.97 0.75 3m8uA1 VAL 243 HG23 0.01 0.02 -0.29 -0.04 0.95 0.65 3m8uA1 PRO 244 HA 0.02 0.26 0.27 -0.51 4.44 4.48 3m8uA1 PRO 244 HB2 0.00 -0.02 0.03 -0.04 2.28 2.25 3m8uA1 PRO 244 HB3 0.01 0.06 0.14 -0.04 2.02 2.19 3m8uA1 PRO 244 HG2 0.01 -0.00 0.09 -0.04 2.03 2.09 3m8uA1 PRO 244 HG3 0.02 0.05 0.06 -0.04 2.03 2.12 3m8uA1 PRO 244 HD2 0.02 0.13 0.19 -0.04 3.68 3.97 3m8uA1 PRO 244 HD3 0.03 0.17 -0.28 -0.04 3.65 3.53 3m8uA1 ASP 245 H 0.01 0.12 -0.26 -0.55 8.40 7.72 3m8uA1 ASP 245 HA -0.00 0.13 0.66 -0.75 4.63 4.66 3m8uA1 ASP 245 HB2 -0.00 0.11 0.08 -0.04 2.71 2.85 3m8uA1 ASP 245 HB3 0.00 -0.05 0.16 -0.04 2.70 2.77 3m8uA1 ALA 246 H -0.00 0.25 0.26 -0.55 8.40 8.36 3m8uA1 ALA 246 HA 0.02 0.17 0.36 -0.75 4.34 4.15 3m8uA1 ALA 246 HB3 -0.00 -0.00 0.19 -0.04 1.41 1.56 3m8uA1 THR 247 H 0.01 0.09 -0.19 -0.55 8.28 7.64 3m8uA1 THR 247 HA 0.07 0.07 0.49 -0.75 4.39 4.27 3m8uA1 THR 247 HB 0.01 -0.02 0.04 -0.04 4.32 4.31 3m8uA1 THR 247 HG23 0.03 0.03 -0.08 -0.04 1.22 1.15 3m8uA1 ALA 248 H 0.01 0.11 -0.22 -0.55 8.40 7.76 3m8uA1 ALA 248 HA -0.00 0.08 0.51 -0.75 4.34 4.17 3m8uA1 ALA 248 HB3 0.00 0.04 0.06 -0.04 1.41 1.46 3m8uA1 ARG 249 H 0.03 0.43 -0.18 -0.55 8.46 8.18 3m8uA1 ARG 249 HA 0.01 0.02 0.37 -0.75 4.34 3.97 3m8uA1 ARG 249 HB2 0.03 0.09 0.12 -0.04 1.90 2.10 3m8uA1 ARG 249 HB3 0.01 -0.03 -0.01 -0.04 1.80 1.73 3m8uA1 ARG 249 HG2 0.00 -0.10 -0.05 -0.04 1.67 1.48 3m8uA1 ARG 249 HG3 0.02 0.13 -0.17 -0.04 1.67 1.60 3m8uA1 ARG 249 HD2 -0.01 -0.09 -0.08 -0.04 3.22 3.00 3m8uA1 ARG 249 HD3 0.01 0.06 -0.30 -0.04 3.22 2.94 3m8uA1 TYR 250 H 0.14 0.48 -0.16 -0.55 8.29 8.19 3m8uA1 TYR 250 HA -0.04 0.05 0.36 -0.75 4.56 4.18 3m8uA1 TYR 250 HB2 -0.04 -0.03 0.10 -0.04 3.06 3.05 3m8uA1 TYR 250 HB3 -0.03 0.09 0.13 -0.04 2.98 3.13 3m8uA1 TYR 250 HD2 -0.04 -0.02 -0.01 -0.04 7.15 7.04 3m8uA1 TYR 250 HE2 -0.04 0.03 -0.06 -0.04 6.85 6.74 3m8uA1 ALA 251 H 0.00 0.42 -0.20 -0.55 8.40 8.08 3m8uA1 ALA 251 HA -0.25 0.04 0.37 -0.75 4.34 3.75 3m8uA1 ALA 251 HB3 -0.06 0.02 0.10 -0.04 1.41 1.42 3m8uA1 LYS 252 H -0.04 0.59 -0.21 -0.55 8.42 8.21 3m8uA1 LYS 252 HA -0.06 0.03 0.42 -0.75 4.32 3.96 3m8uA1 LYS 252 HB2 -0.03 0.13 0.09 -0.04 1.87 2.02 3m8uA1 LYS 252 HB3 -0.04 -0.09 -0.21 -0.04 1.79 1.41 3m8uA1 LYS 252 HG2 -0.03 -0.02 -0.04 -0.04 1.46 1.33 3m8uA1 LYS 252 HG3 -0.03 0.04 0.00 -0.04 1.46 1.43 3m8uA1 LYS 252 HD2 -0.01 -0.04 -0.16 -0.04 1.69 1.44 3m8uA1 LYS 252 HD3 -0.02 -0.03 -0.12 -0.04 1.68 1.47 3m8uA1 LYS 252 HE2 -0.01 -0.04 -0.09 -0.04 2.99 2.81 3m8uA1 LYS 252 HE3 -0.02 0.03 -0.07 -0.04 2.99 2.89 3m8uA1 LEU 253 H -0.04 0.56 -0.17 -0.55 8.37 8.17 3m8uA1 LEU 253 HA -0.06 0.05 0.41 -0.75 4.35 4.00 3m8uA1 LEU 253 HB2 -0.00 -0.05 -0.05 -0.04 1.64 1.50 3m8uA1 LEU 253 HB3 0.03 0.10 0.08 -0.04 1.64 1.81 3m8uA1 LEU 253 HG -0.00 0.07 -0.37 -0.04 1.64 1.29 3m8uA1 LEU 253 HD13 -0.05 0.01 -0.33 -0.04 0.93 0.52 3m8uA1 LEU 253 HD23 0.08 -0.02 -0.26 -0.04 0.89 0.65 3m8uA1 GLN 254 H -0.19 0.50 -0.21 -0.55 8.47 8.03 3m8uA1 GLN 254 HA -0.11 0.06 0.43 -0.75 4.36 3.98 3m8uA1 GLN 254 HB2 -0.28 0.10 0.15 -0.04 2.15 2.08 3m8uA1 GLN 254 HB3 -0.19 -0.03 0.01 -0.04 2.02 1.77 3m8uA1 GLN 254 HG2 -0.23 -0.03 -0.02 -0.04 2.40 2.07 3m8uA1 GLN 254 HG3 -0.75 0.14 0.02 -0.04 2.39 1.75 3m8uA1 GLN 254 HE21 -0.11 -0.02 -0.03 -0.04 6.97 6.76 3m8uA1 GLN 254 HE22 -0.10 -0.01 -0.04 -0.04 7.69 7.50 3m8uA1 ALA 255 H -0.10 0.37 -0.19 -0.55 8.40 7.92 3m8uA1 ALA 255 HA -0.07 0.07 0.49 -0.75 4.34 4.07 3m8uA1 ALA 255 HB3 -0.06 -0.03 0.12 -0.04 1.41 1.40 3m8uA1 GLY 256 H -0.07 0.31 -0.58 -0.55 8.43 7.54 3m8uA1 GLY 256 HA2 -0.07 0.10 0.36 -0.51 4.01 3.89 3m8uA1 GLY 256 HA3 -0.06 0.08 0.59 -0.51 4.01 4.10 3m8uA1 ALA 257 H -0.06 0.46 -0.06 -0.55 8.40 8.19 3m8uA1 ALA 257 HA -0.06 0.12 0.61 -0.75 4.34 4.27 3m8uA1 ALA 257 HB3 -0.04 -0.03 0.03 -0.04 1.41 1.33 3m8uA1 CYS 258 H -0.08 0.33 -0.27 -0.55 8.50 7.93 3m8uA1 CYS 258 HA -0.12 0.07 0.61 -0.75 4.58 4.39 3m8uA1 CYS 258 HB2 -0.07 0.00 -0.16 -0.04 2.97 2.70 3m8uA1 CYS 258 HB3 -0.09 0.03 -0.02 -0.04 2.97 2.85 3m8uA1 ASP 259 H -0.31 0.65 0.35 -0.55 8.40 8.54 3m8uA1 ASP 259 HA -0.26 0.15 0.95 -0.75 4.63 4.72 3m8uA1 ASP 259 HB2 -1.38 -0.01 0.11 -0.04 2.71 1.38 3m8uA1 ASP 259 HB3 -0.83 -0.01 0.14 -0.04 2.70 1.97 3m8uA1 LEU 260 H -0.18 0.21 0.29 -0.55 8.37 8.14 3m8uA1 LEU 260 HA -0.08 0.45 0.70 -0.75 4.35 4.67 3m8uA1 LEU 260 HB2 0.04 0.09 -0.08 -0.04 1.64 1.65 3m8uA1 LEU 260 HB3 0.07 -0.19 0.03 -0.04 1.64 1.50 3m8uA1 LEU 260 HG -0.09 0.00 -0.24 -0.04 1.64 1.27 3m8uA1 LEU 260 HD13 -0.12 0.07 -0.04 -0.04 0.93 0.80 3m8uA1 LEU 260 HD23 -0.15 -0.04 -0.12 -0.04 0.89 0.54 3m8uA1 ILE 261 H -0.05 0.55 0.25 -0.55 8.25 8.45 3m8uA1 ILE 261 HA -0.07 0.27 0.82 -0.75 4.18 4.45 3m8uA1 ILE 261 HB -0.02 -0.02 0.05 -0.04 1.89 1.86 3m8uA1 ILE 261 HG12 -0.01 0.10 -0.06 -0.04 1.49 1.48 3m8uA1 ILE 261 HG13 -0.03 -0.00 -0.39 -0.04 1.21 0.75 3m8uA1 ILE 261 HG23 -0.02 0.01 -0.25 -0.04 0.93 0.63 3m8uA1 ILE 261 HD13 0.03 -0.00 -0.22 -0.04 0.88 0.64 3m8uA1 ASP 262 H -0.08 0.20 0.16 -0.55 8.40 8.13 3m8uA1 ASP 262 HA -0.24 0.27 0.96 -0.75 4.63 4.87 3m8uA1 ASP 262 HB2 -0.89 -0.02 0.10 -0.04 2.71 1.86 3m8uA1 ASP 262 HB3 -0.30 0.01 0.03 -0.04 2.70 2.40 3m8uA1 PHE 263 H -0.37 0.17 0.13 -0.55 8.34 7.72 3m8uA1 PHE 263 HA -0.01 0.09 0.34 -0.75 4.62 4.28 3m8uA1 PHE 263 HB2 -0.05 0.01 -0.22 -0.04 3.15 2.85 3m8uA1 PHE 263 HB3 -0.05 0.03 0.08 -0.04 3.06 3.08 3m8uA1 PHE 263 HD2 -0.04 0.04 -0.04 -0.04 7.28 7.20 3m8uA1 PHE 263 HE2 -0.06 -0.03 -0.15 -0.04 7.38 7.10 3m8uA1 PHE 263 HZ -0.07 -0.20 -0.18 -0.04 7.32 6.83 3m8uA1 PRO 264 HA -0.03 0.02 0.43 -0.51 4.44 4.35 3m8uA1 PRO 264 HB2 -0.20 0.06 -0.11 -0.04 2.28 1.99 3m8uA1 PRO 264 HB3 -0.12 0.04 -0.04 -0.04 2.02 1.85 3m8uA1 PRO 264 HG2 -0.16 0.03 -0.04 -0.04 2.03 1.83 3m8uA1 PRO 264 HG3 -0.16 0.09 -0.07 -0.04 2.03 1.85 3m8uA1 PRO 264 HD2 0.06 0.04 0.11 -0.04 3.68 3.85 3m8uA1 PRO 264 HD3 -0.02 0.14 -0.27 -0.04 3.65 3.46 3m8uA1 ASN 265 H -0.07 0.05 0.13 -0.55 8.53 8.09 3m8uA1 ASN 265 HA -0.06 0.15 0.59 -0.75 4.76 4.68 3m8uA1 ASN 265 HB2 -0.07 -0.02 0.08 -0.04 2.88 2.83 3m8uA1 ASN 265 HB3 -0.06 -0.05 0.07 -0.04 2.79 2.70 3m8uA1 ASN 265 HD21 -0.02 -0.04 0.06 -0.04 7.03 6.99 3m8uA1 ASN 265 HD22 -0.02 0.03 0.02 -0.04 7.74 7.73 3m8uA1 ALA 266 H -0.08 0.16 0.17 -0.55 8.40 8.10 3m8uA1 ALA 266 HA -0.10 0.17 0.27 -0.75 4.34 3.93 3m8uA1 ALA 266 HB3 -0.06 0.04 0.10 -0.04 1.41 1.44 3m8uA1 ALA 267 H -0.08 0.06 -0.09 -0.55 8.40 7.75 3m8uA1 ALA 267 HA -0.07 0.14 0.32 -0.75 4.34 3.98 3m8uA1 ALA 267 HB3 -0.05 0.02 0.04 -0.04 1.41 1.39 3m8uA1 ASP 268 H -0.16 0.04 -0.39 -0.55 8.40 7.35 3m8uA1 ASP 268 HA -0.33 0.11 0.50 -0.75 4.63 4.17 3m8uA1 ASP 268 HB2 -0.37 0.04 0.02 -0.04 2.71 2.36 3m8uA1 ASP 268 HB3 -1.32 0.05 0.01 -0.04 2.70 1.39 3m8uA1 LEU 269 H -0.24 0.51 -0.21 -0.55 8.37 7.89 3m8uA1 LEU 269 HA -0.32 0.01 0.34 -0.75 4.35 3.62 3m8uA1 LEU 269 HB2 -0.29 -0.00 -0.05 -0.04 1.64 1.26 3m8uA1 LEU 269 HB3 -0.22 0.17 0.10 -0.04 1.64 1.65 3m8uA1 LEU 269 HG -0.38 0.02 -0.29 -0.04 1.64 0.94 3m8uA1 LEU 269 HD13 -0.94 -0.02 -0.06 -0.04 0.93 -0.13 3m8uA1 LEU 269 HD23 -0.44 0.00 -0.07 -0.04 0.89 0.35 3m8uA1 GLU 270 H -0.15 0.40 -0.22 -0.55 8.60 8.08 3m8uA1 GLU 270 HA -0.09 0.05 0.37 -0.75 4.29 3.87 3m8uA1 GLU 270 HB2 -0.07 0.11 0.11 -0.04 2.09 2.20 3m8uA1 GLU 270 HB3 -0.05 -0.01 0.00 -0.04 1.99 1.89 3m8uA1 GLU 270 HG2 -0.08 0.21 0.05 -0.04 2.34 2.48 3m8uA1 GLU 270 HG3 -0.05 -0.05 -0.01 -0.04 2.34 2.19 3m8uA1 LYS 271 H -0.13 0.27 -0.30 -0.55 8.42 7.72 3m8uA1 LYS 271 HA -0.02 0.05 0.42 -0.75 4.32 4.02 3m8uA1 LYS 271 HB2 -0.09 0.08 0.18 -0.04 1.87 2.00 3m8uA1 LYS 271 HB3 0.07 -0.04 -0.01 -0.04 1.79 1.78 3m8uA1 LYS 271 HG2 0.02 -0.01 0.02 -0.04 1.46 1.45 3m8uA1 LYS 271 HG3 -0.03 0.09 0.07 -0.04 1.46 1.56 3m8uA1 LYS 271 HD2 0.07 -0.07 -0.01 -0.04 1.69 1.64 3m8uA1 LYS 271 HD3 0.13 -0.00 -0.01 -0.04 1.68 1.75 3m8uA1 LYS 271 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 3m8uA1 LYS 271 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 3m8uA1 MET 272 H -0.17 0.50 -0.19 -0.55 8.47 8.06 3m8uA1 MET 272 HA 0.01 -0.02 0.30 -0.75 4.52 4.06 3m8uA1 MET 272 HB2 -0.20 0.08 0.08 -0.04 2.15 2.08 3m8uA1 MET 272 HB3 -0.07 -0.03 -0.03 -0.04 2.03 1.86 3m8uA1 MET 272 HG2 0.16 -0.02 -0.05 -0.04 2.63 2.68 3m8uA1 MET 272 HG3 -0.40 0.08 -0.03 -0.04 2.56 2.17 3m8uA1 MET 272 HE3 -0.26 -0.01 -0.19 -0.04 2.10 1.60 3m8uA1 LYS 273 H -0.08 0.35 -0.45 -0.55 8.42 7.68 3m8uA1 LYS 273 HA -0.03 0.01 0.43 -0.75 4.32 3.98 3m8uA1 LYS 273 HB2 -0.03 0.18 0.07 -0.04 1.87 2.04 3m8uA1 LYS 273 HB3 -0.01 -0.05 0.01 -0.04 1.79 1.70 3m8uA1 LYS 273 HG2 -0.02 -0.06 -0.00 -0.04 1.46 1.33 3m8uA1 LYS 273 HG3 -0.11 0.24 0.04 -0.04 1.46 1.59 3m8uA1 LYS 273 HD2 -0.04 0.02 0.03 -0.04 1.69 1.66 3m8uA1 LYS 273 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 3m8uA1 LYS 273 HE2 0.05 -0.03 -0.07 -0.04 2.99 2.90 3m8uA1 LYS 273 HE3 -0.11 -0.02 -0.16 -0.04 2.99 2.66 3m8uA1 THR 274 H -0.02 0.33 -0.29 -0.55 8.28 7.75 3m8uA1 THR 274 HA -0.00 0.21 0.83 -0.75 4.39 4.66 3m8uA1 THR 274 HB -0.00 -0.04 0.16 -0.04 4.32 4.39 3m8uA1 THR 274 HG23 -0.00 -0.02 -0.16 -0.04 1.22 1.00 3m8uA1 ASP 275 H 0.00 0.17 -0.15 -0.55 8.40 7.87 3m8uA1 ASP 275 HA 0.01 0.08 0.61 -0.75 4.63 4.59 3m8uA1 ASP 275 HB2 0.06 0.11 -0.04 -0.04 2.71 2.80 3m8uA1 ASP 275 HB3 0.04 0.03 0.15 -0.04 2.70 2.88 3m8uA1 PRO 276 HA -0.00 0.15 0.31 -0.51 4.44 4.38 3m8uA1 PRO 276 HB2 -0.01 0.01 0.03 -0.04 2.28 2.26 3m8uA1 PRO 276 HB3 -0.00 0.05 0.12 -0.04 2.02 2.14 3m8uA1 PRO 276 HG2 -0.01 -0.01 0.07 -0.04 2.03 2.04 3m8uA1 PRO 276 HG3 -0.01 0.03 0.10 -0.04 2.03 2.12 3m8uA1 PRO 276 HD2 0.00 0.00 0.26 -0.04 3.68 3.90 3m8uA1 PRO 276 HD3 0.00 0.31 0.33 -0.04 3.65 4.24 3m8uA1 LYS 277 H -0.00 0.04 -0.32 -0.55 8.42 7.58 3m8uA1 LYS 277 HA -0.02 0.10 0.62 -0.75 4.32 4.27 3m8uA1 LYS 277 HB2 -0.02 -0.04 -0.01 -0.04 1.87 1.75 3m8uA1 LYS 277 HB3 -0.03 0.05 0.17 -0.04 1.79 1.93 3m8uA1 LYS 277 HG2 -0.03 0.02 0.02 -0.04 1.46 1.43 3m8uA1 LYS 277 HG3 -0.02 -0.06 0.01 -0.04 1.46 1.34 3m8uA1 LYS 277 HD2 -0.06 -0.08 0.04 -0.04 1.69 1.55 3m8uA1 LYS 277 HD3 -0.05 0.22 0.13 -0.04 1.68 1.93 3m8uA1 LYS 277 HE2 -0.04 0.02 0.03 -0.04 2.99 2.96 3m8uA1 LYS 277 HE3 -0.03 -0.04 0.01 -0.04 2.99 2.88 3m8uA1 VAL 278 H -0.00 0.49 -0.38 -0.55 8.24 7.81 3m8uA1 VAL 278 HA -0.00 0.28 0.94 -0.75 4.13 4.59 3m8uA1 VAL 278 HB 0.01 0.16 0.08 -0.04 2.12 2.34 3m8uA1 VAL 278 HG13 0.00 -0.04 -0.27 -0.04 0.97 0.62 3m8uA1 VAL 278 HG23 0.08 -0.05 -0.25 -0.04 0.95 0.68 3m8uA1 ASN 279 H -0.01 0.65 0.13 -0.55 8.53 8.75 3m8uA1 ASN 279 HA -0.07 0.17 0.81 -0.75 4.76 4.92 3m8uA1 ASN 279 HB2 -0.02 0.04 -0.03 -0.04 2.88 2.84 3m8uA1 ASN 279 HB3 0.00 -0.03 0.12 -0.04 2.79 2.84 3m8uA1 ASN 279 HD21 0.07 -0.06 -0.03 -0.04 7.03 6.97 3m8uA1 ASN 279 HD22 0.09 0.11 0.00 -0.04 7.74 7.90 3m8uA1 LEU 280 H -0.07 0.31 -0.04 -0.55 8.37 8.02 3m8uA1 LEU 280 HA 0.02 0.02 0.63 -0.75 4.35 4.26 3m8uA1 LEU 280 HB2 -0.01 0.06 -0.10 -0.04 1.64 1.55 3m8uA1 LEU 280 HB3 0.00 0.06 0.09 -0.04 1.64 1.76 3m8uA1 LEU 280 HG 0.21 0.01 -0.40 -0.04 1.64 1.41 3m8uA1 LEU 280 HD13 0.04 -0.03 -0.18 -0.04 0.93 0.72 3m8uA1 LEU 280 HD23 -0.06 -0.01 -0.19 -0.04 0.89 0.59 3m8uA1 HIS 281 H 0.16 0.55 0.24 -0.55 8.41 8.82 3m8uA1 HIS 281 HA 0.08 0.14 0.79 -0.75 4.63 4.88 3m8uA1 HIS 281 HB2 0.16 -0.06 0.14 -0.04 3.26 3.46 3m8uA1 HIS 281 HB3 0.08 -0.04 0.02 -0.04 3.20 3.22 3m8uA1 HIS 281 HD2 0.15 0.20 0.10 -0.04 6.97 7.37 3m8uA1 HIS 281 HE1 0.11 0.01 -0.05 -0.04 7.75 7.77 3m8uA1 SER 282 H 0.10 0.29 0.21 -0.55 8.46 8.50 3m8uA1 SER 282 HA -0.10 0.38 0.79 -0.75 4.49 4.80 3m8uA1 SER 282 HB2 -0.32 -0.04 -0.04 -0.04 3.95 3.51 3m8uA1 SER 282 HB3 0.12 0.03 -0.21 -0.04 3.93 3.83 3m8uA1 GLN 283 H -0.20 0.50 0.25 -0.55 8.47 8.47 3m8uA1 GLN 283 HA -0.06 0.08 0.52 -0.75 4.36 4.14 3m8uA1 GLN 283 HB2 -0.06 0.03 0.06 -0.04 2.15 2.13 3m8uA1 GLN 283 HB3 -0.04 0.07 -0.21 -0.04 2.02 1.80 3m8uA1 GLN 283 HG2 -0.07 -0.02 -0.13 -0.04 2.40 2.13 3m8uA1 GLN 283 HG3 -0.07 0.05 -0.44 -0.04 2.39 1.89 3m8uA1 GLN 283 HE21 -0.10 0.39 -0.22 -0.04 6.97 7.00 3m8uA1 GLN 283 HE22 -0.06 -0.14 -0.17 -0.04 7.69 7.28 3m8uA1 SER 284 H -0.06 0.14 0.11 -0.55 8.46 8.11 3m8uA1 SER 284 HA -0.06 0.07 0.64 -0.75 4.49 4.38 3m8uA1 SER 284 HB2 -0.06 -0.02 0.09 -0.04 3.95 3.92 3m8uA1 SER 284 HB3 -0.06 0.05 0.01 -0.04 3.93 3.90 3m8uA1 GLY 285 H -0.01 0.63 0.35 -0.55 8.43 8.85 3m8uA1 GLY 285 HA2 -0.00 0.07 0.39 -0.51 4.01 3.96 3m8uA1 GLY 285 HA3 0.04 -0.03 0.20 -0.51 4.01 3.72 3m8uA1 LEU 286 H 0.05 0.26 0.07 -0.55 8.37 8.21 3m8uA1 LEU 286 HA 0.08 0.11 0.73 -0.75 4.35 4.53 3m8uA1 LEU 286 HB2 0.09 0.19 0.13 -0.04 1.64 2.00 3m8uA1 LEU 286 HB3 0.20 -0.05 0.29 -0.04 1.64 2.04 3m8uA1 LEU 286 HG 0.40 -0.07 -0.01 -0.04 1.64 1.92 3m8uA1 LEU 286 HD13 0.05 0.01 -0.12 -0.04 0.93 0.84 3m8uA1 LEU 286 HD23 0.32 -0.02 -0.11 -0.04 0.89 1.04 3m8uA1 ASN 287 H 0.20 0.47 -0.17 -0.55 8.53 8.49 3m8uA1 ASN 287 HA 0.46 0.23 0.96 -0.75 4.76 5.65 3m8uA1 ASN 287 HB2 0.21 -0.04 0.01 -0.04 2.88 3.02 3m8uA1 ASN 287 HB3 0.14 -0.02 -0.31 -0.04 2.79 2.56 3m8uA1 ASN 287 HD21 0.10 0.09 -0.25 -0.04 7.03 6.93 3m8uA1 ASN 287 HD22 0.08 -0.00 -0.29 -0.04 7.74 7.50 3m8uA1 ILE 288 H 0.41 0.41 0.34 -0.55 8.25 8.87 3m8uA1 ILE 288 HA 0.27 0.27 0.82 -0.75 4.18 4.80 3m8uA1 ILE 288 HB 0.50 0.19 -0.10 -0.04 1.89 2.43 3m8uA1 ILE 288 HG12 0.57 -0.06 -0.08 -0.04 1.49 1.89 3m8uA1 ILE 288 HG13 0.41 -0.08 -0.40 -0.04 1.21 1.10 3m8uA1 ILE 288 HG23 0.65 -0.03 0.03 -0.04 0.93 1.53 3m8uA1 ILE 288 HD13 0.07 0.04 -0.01 -0.04 0.88 0.94 3m8uA1 ALA 289 H 0.12 0.74 0.41 -0.55 8.40 9.13 3m8uA1 ALA 289 HA 0.12 0.16 1.12 -0.75 4.34 5.00 3m8uA1 ALA 289 HB3 0.10 -0.02 0.07 -0.04 1.41 1.52 3m8uA1 TYR 290 H -0.30 0.65 0.36 -0.55 8.29 8.45 3m8uA1 TYR 290 HA -0.10 0.15 1.02 -0.75 4.56 4.87 3m8uA1 TYR 290 HB2 -0.59 0.16 -0.10 -0.04 3.06 2.49 3m8uA1 TYR 290 HB3 -0.23 -0.04 -0.33 -0.04 2.98 2.35 3m8uA1 TYR 290 HD2 -0.93 0.06 -0.44 -0.04 7.15 5.79 3m8uA1 TYR 290 HE2 -0.35 -0.03 -0.23 -0.04 6.85 6.20 3m8uA1 ILE 291 H -0.05 0.58 0.29 -0.55 8.25 8.51 3m8uA1 ILE 291 HA -0.23 0.35 0.90 -0.75 4.18 4.45 3m8uA1 ILE 291 HB -0.17 -0.06 0.15 -0.04 1.89 1.76 3m8uA1 ILE 291 HG12 -0.09 -0.05 -0.06 -0.04 1.49 1.25 3m8uA1 ILE 291 HG13 -0.11 0.06 -0.06 -0.04 1.21 1.05 3m8uA1 ILE 291 HG23 -0.17 0.02 -0.20 -0.04 0.93 0.54 3m8uA1 ILE 291 HD13 -0.19 -0.01 -0.14 -0.04 0.88 0.51 3m8uA1 ALA 292 H -0.10 0.48 0.20 -0.55 8.40 8.43 3m8uA1 ALA 292 HA -0.17 0.18 0.86 -0.75 4.34 4.45 3m8uA1 ALA 292 HB3 0.03 -0.01 -0.10 -0.04 1.41 1.29 3m8uA1 PHE 293 H 0.14 0.61 0.32 -0.55 8.34 8.86 3m8uA1 PHE 293 HA -0.21 0.14 0.93 -0.75 4.62 4.72 3m8uA1 PHE 293 HB2 0.14 0.12 0.10 -0.04 3.15 3.48 3m8uA1 PHE 293 HB3 0.05 0.04 -0.04 -0.04 3.06 3.07 3m8uA1 PHE 293 HD2 -0.00 0.10 -0.20 -0.04 7.28 7.15 3m8uA1 PHE 293 HE2 0.22 0.06 -0.25 -0.04 7.38 7.37 3m8uA1 PHE 293 HZ 0.26 -0.03 -0.23 -0.04 7.32 7.28 3m8uA1 ASN 294 H -0.16 0.66 0.16 -0.55 8.53 8.65 3m8uA1 ASN 294 HA 0.05 0.10 0.66 -0.75 4.76 4.81 3m8uA1 ASN 294 HB2 -0.11 -0.00 -0.10 -0.04 2.88 2.62 3m8uA1 ASN 294 HB3 0.00 0.01 0.24 -0.04 2.79 3.00 3m8uA1 ASN 294 HD21 -0.03 -0.01 0.01 -0.04 7.03 6.96 3m8uA1 ASN 294 HD22 -0.09 0.41 -0.00 -0.04 7.74 8.02 3m8uA1 THR 295 H 0.18 0.71 0.23 -0.55 8.28 8.85 3m8uA1 THR 295 HA 0.19 0.21 0.01 -0.75 4.39 4.04 3m8uA1 THR 295 HB 0.22 -0.05 0.11 -0.04 4.32 4.56 3m8uA1 THR 295 HG23 0.32 0.05 0.06 -0.04 1.22 1.60 3m8uA1 GLU 296 H 0.09 0.09 -0.65 -0.55 8.60 7.58 3m8uA1 GLU 296 HA 0.05 0.14 0.80 -0.75 4.29 4.53 3m8uA1 GLU 296 HB2 0.03 0.03 -0.00 -0.04 2.09 2.11 3m8uA1 GLU 296 HB3 0.03 -0.03 0.16 -0.04 1.99 2.10 3m8uA1 GLU 296 HG2 0.03 -0.02 0.00 -0.04 2.34 2.30 3m8uA1 GLU 296 HG3 0.05 0.09 -0.06 -0.04 2.34 2.39 3m8uA1 LYS 297 H 0.12 0.52 -0.26 -0.55 8.42 8.24 3m8uA1 LYS 297 HA 0.05 0.12 0.95 -0.75 4.32 4.69 3m8uA1 LYS 297 HB2 0.06 0.02 -0.12 -0.04 1.87 1.79 3m8uA1 LYS 297 HB3 0.16 0.05 0.16 -0.04 1.79 2.12 3m8uA1 LYS 297 HG2 0.13 0.15 -0.11 -0.04 1.46 1.59 3m8uA1 LYS 297 HG3 0.07 -0.05 0.06 -0.04 1.46 1.50 3m8uA1 LYS 297 HD2 0.12 0.00 0.07 -0.04 1.69 1.85 3m8uA1 LYS 297 HD3 0.11 -0.08 0.01 -0.04 1.68 1.68 3m8uA1 LYS 297 HE2 0.04 -0.10 0.01 -0.04 2.99 2.90 3m8uA1 LYS 297 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 3m8uA1 ALA 298 H 0.02 0.17 0.10 -0.55 8.40 8.15 3m8uA1 ALA 298 HA -0.07 -0.19 0.46 -0.75 4.34 3.78 3m8uA1 ALA 298 HB3 -0.03 0.04 0.10 -0.04 1.41 1.47 3m8uA1 PRO 299 HA -0.20 0.02 0.37 -0.51 4.44 4.12 3m8uA1 PRO 299 HB2 -0.86 0.01 0.08 -0.04 2.28 1.47 3m8uA1 PRO 299 HB3 -0.62 0.07 0.08 -0.04 2.02 1.51 3m8uA1 PRO 299 HG2 -1.82 0.02 -0.07 -0.04 2.03 0.12 3m8uA1 PRO 299 HG3 -2.15 0.06 0.02 -0.04 2.03 -0.08 3m8uA1 PRO 299 HD2 -1.01 0.08 0.19 -0.04 3.68 2.90 3m8uA1 PRO 299 HD3 -0.58 0.14 0.30 -0.04 3.65 3.47 3m8uA1 PHE 300 H -0.20 0.54 0.13 -0.55 8.34 8.26 3m8uA1 PHE 300 HA -0.21 0.03 0.35 -0.75 4.62 4.04 3m8uA1 PHE 300 HB2 0.02 0.40 0.08 -0.04 3.15 3.60 3m8uA1 PHE 300 HB3 0.02 -0.10 -0.04 -0.04 3.06 2.89 3m8uA1 PHE 300 HD2 -0.17 0.10 -0.05 -0.04 7.28 7.12 3m8uA1 PHE 300 HE2 0.04 -0.03 -0.06 -0.04 7.38 7.29 3m8uA1 PHE 300 HZ 0.27 -0.05 -0.09 -0.04 7.32 7.41 3m8uA1 ASP 301 H 0.01 -0.02 -0.61 -0.55 8.40 7.23 3m8uA1 ASP 301 HA 0.08 0.28 0.56 -0.75 4.63 4.80 3m8uA1 ASP 301 HB2 0.03 0.01 0.05 -0.04 2.71 2.76 3m8uA1 ASP 301 HB3 0.05 -0.04 -0.36 -0.04 2.70 2.30 3m8uA1 ASN 302 H -0.04 0.36 -0.35 -0.55 8.53 7.95 3m8uA1 ASN 302 HA 0.00 0.10 0.82 -0.75 4.76 4.93 3m8uA1 ASN 302 HB2 -0.00 0.05 0.10 -0.04 2.88 2.98 3m8uA1 ASN 302 HB3 -0.03 0.06 0.21 -0.04 2.79 2.99 3m8uA1 ASN 302 HD21 0.01 0.03 0.05 -0.04 7.03 7.08 3m8uA1 ASN 302 HD22 0.04 0.14 0.09 -0.04 7.74 7.97 3m8uA1 VAL 303 H 0.02 0.20 0.15 -0.55 8.24 8.06 3m8uA1 VAL 303 HA 0.01 0.20 0.32 -0.75 4.13 3.91 3m8uA1 VAL 303 HB 0.05 0.04 0.14 -0.04 2.12 2.32 3m8uA1 VAL 303 HG13 0.03 -0.01 0.02 -0.04 0.97 0.97 3m8uA1 VAL 303 HG23 0.05 0.04 0.02 -0.04 0.95 1.02 3m8uA1 LYS 304 H 0.01 0.06 -0.28 -0.55 8.42 7.66 3m8uA1 LYS 304 HA 0.02 0.07 0.42 -0.75 4.32 4.08 3m8uA1 LYS 304 HB2 0.02 -0.01 0.02 -0.04 1.87 1.85 3m8uA1 LYS 304 HB3 0.03 0.09 -0.07 -0.04 1.79 1.80 3m8uA1 LYS 304 HG2 0.04 -0.00 0.02 -0.04 1.46 1.47 3m8uA1 LYS 304 HG3 0.02 -0.05 0.01 -0.04 1.46 1.41 3m8uA1 LYS 304 HD2 0.02 0.06 -0.11 -0.04 1.69 1.62 3m8uA1 LYS 304 HD3 0.02 0.01 -0.03 -0.04 1.68 1.65 3m8uA1 LYS 304 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 3m8uA1 LYS 304 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.92 3m8uA1 VAL 305 H -0.05 0.22 -0.22 -0.55 8.24 7.64 3m8uA1 VAL 305 HA -0.08 0.04 0.48 -0.75 4.13 3.81 3m8uA1 VAL 305 HB -0.20 0.23 0.13 -0.04 2.12 2.25 3m8uA1 VAL 305 HG13 -0.37 -0.02 -0.23 -0.04 0.97 0.31 3m8uA1 VAL 305 HG23 -0.08 -0.02 0.04 -0.04 0.95 0.85 3m8uA1 ARG 306 H -0.17 0.41 -0.16 -0.55 8.46 7.99 3m8uA1 ARG 306 HA -0.82 -0.03 0.35 -0.75 4.34 3.09 3m8uA1 ARG 306 HB2 -0.09 0.07 0.10 -0.04 1.90 1.93 3m8uA1 ARG 306 HB3 -0.14 0.22 0.08 -0.04 1.80 1.91 3m8uA1 ARG 306 HG2 -0.45 -0.16 -0.01 -0.04 1.67 1.01 3m8uA1 ARG 306 HG3 -0.11 0.08 -0.08 -0.04 1.67 1.53 3m8uA1 ARG 306 HD2 0.25 -0.00 0.06 -0.04 3.22 3.49 3m8uA1 ARG 306 HD3 0.14 0.15 -0.01 -0.04 3.22 3.46 3m8uA1 GLN 307 H -0.11 0.56 -0.14 -0.55 8.47 8.24 3m8uA1 GLN 307 HA -0.52 0.04 0.51 -0.75 4.36 3.63 3m8uA1 GLN 307 HB2 0.01 0.05 0.16 -0.04 2.15 2.34 3m8uA1 GLN 307 HB3 0.00 -0.10 0.03 -0.04 2.02 1.91 3m8uA1 GLN 307 HG2 0.00 -0.01 0.04 -0.04 2.40 2.39 3m8uA1 GLN 307 HG3 -0.01 0.19 0.04 -0.04 2.39 2.58 3m8uA1 GLN 307 HE21 0.12 -0.15 0.03 -0.04 6.97 6.93 3m8uA1 GLN 307 HE22 0.14 0.45 0.13 -0.04 7.69 8.37 3m8uA1 ALA 308 H -0.04 0.55 -0.22 -0.55 8.40 8.14 3m8uA1 ALA 308 HA 0.19 -0.06 0.41 -0.75 4.34 4.13 3m8uA1 ALA 308 HB3 -0.02 0.05 0.14 -0.04 1.41 1.54 3m8uA1 LEU 309 H -0.16 0.58 -0.22 -0.55 8.37 8.03 3m8uA1 LEU 309 HA -0.14 0.00 0.32 -0.75 4.35 3.78 3m8uA1 LEU 309 HB2 -0.11 0.13 0.01 -0.04 1.64 1.62 3m8uA1 LEU 309 HB3 -0.21 -0.11 -0.01 -0.04 1.64 1.27 3m8uA1 LEU 309 HG -0.38 0.21 0.00 -0.04 1.64 1.42 3m8uA1 LEU 309 HD13 -0.59 -0.02 -0.13 -0.04 0.93 0.14 3m8uA1 LEU 309 HD23 -1.22 -0.02 -0.10 -0.04 0.89 -0.49 3m8uA1 ASN 310 H -0.03 0.41 -0.39 -0.55 8.53 7.98 3m8uA1 ASN 310 HA 0.19 -0.02 0.72 -0.75 4.76 4.89 3m8uA1 ASN 310 HB2 -0.61 0.22 0.27 -0.04 2.88 2.72 3m8uA1 ASN 310 HB3 -0.33 -0.10 0.04 -0.04 2.79 2.36 3m8uA1 ASN 310 HD21 0.28 0.34 0.10 -0.04 7.03 7.71 3m8uA1 ASN 310 HD22 0.02 0.43 0.08 -0.04 7.74 8.24 3m8uA1 TYR 311 H -0.04 0.57 0.05 -0.55 8.29 8.32 3m8uA1 TYR 311 HA 0.18 0.22 0.36 -0.75 4.56 4.56 3m8uA1 TYR 311 HB2 0.04 0.12 0.15 -0.04 3.06 3.33 3m8uA1 TYR 311 HB3 0.07 -0.03 0.05 -0.04 2.98 3.04 3m8uA1 TYR 311 HD2 0.09 0.16 -0.08 -0.04 7.15 7.27 3m8uA1 TYR 311 HE2 0.16 -0.06 -0.01 -0.04 6.85 6.90 3m8uA1 ALA 312 H 0.24 0.35 -0.54 -0.55 8.40 7.91 3m8uA1 ALA 312 HA 0.25 -0.07 0.17 -0.75 4.34 3.94 3m8uA1 ALA 312 HB3 0.30 0.04 -0.06 -0.04 1.41 1.65 3m8uA1 VAL 313 H 0.32 0.58 -0.47 -0.55 8.24 8.12 3m8uA1 VAL 313 HA 0.18 0.02 0.43 -0.75 4.13 4.00 3m8uA1 VAL 313 HB 0.21 0.16 0.10 -0.04 2.12 2.54 3m8uA1 VAL 313 HG13 0.02 -0.08 -0.27 -0.04 0.97 0.61 3m8uA1 VAL 313 HG23 0.30 0.04 -0.04 -0.04 0.95 1.21 3m8uA1 ASP 314 H -0.15 0.17 0.13 -0.55 8.40 8.00 3m8uA1 ASP 314 HA -0.43 0.17 0.82 -0.75 4.63 4.44 3m8uA1 ASP 314 HB2 -1.86 0.16 0.10 -0.04 2.71 1.07 3m8uA1 ASP 314 HB3 -0.42 -0.01 0.23 -0.04 2.70 2.46 3m8uA1 LYS 315 H -0.02 0.39 0.11 -0.55 8.42 8.35 3m8uA1 LYS 315 HA -0.02 0.04 0.39 -0.75 4.32 3.97 3m8uA1 LYS 315 HB2 0.02 0.02 0.13 -0.04 1.87 2.01 3m8uA1 LYS 315 HB3 -0.00 -0.00 0.10 -0.04 1.79 1.84 3m8uA1 LYS 315 HG2 0.04 -0.08 0.04 -0.04 1.46 1.41 3m8uA1 LYS 315 HG3 0.07 0.14 0.03 -0.04 1.46 1.65 3m8uA1 LYS 315 HD2 0.05 -0.07 0.07 -0.04 1.69 1.70 3m8uA1 LYS 315 HD3 0.04 0.08 0.23 -0.04 1.68 1.99 3m8uA1 LYS 315 HE2 0.11 -0.04 0.07 -0.04 2.99 3.09 3m8uA1 LYS 315 HE3 0.12 0.05 0.07 -0.04 2.99 3.19 3m8uA1 ASN 316 H -0.04 0.17 -0.07 -0.55 8.53 8.04 3m8uA1 ASN 316 HA -0.01 0.08 0.45 -0.75 4.76 4.53 3m8uA1 ASN 316 HB2 0.01 0.07 0.12 -0.04 2.88 3.03 3m8uA1 ASN 316 HB3 -0.03 0.00 0.06 -0.04 2.79 2.78 3m8uA1 ASN 316 HD21 0.01 0.04 -0.08 -0.04 7.03 6.96 3m8uA1 ASN 316 HD22 -0.01 -0.00 -0.13 -0.04 7.74 7.57 3m8uA1 ALA 317 H -0.09 0.19 -0.34 -0.55 8.40 7.61 3m8uA1 ALA 317 HA -0.03 0.08 0.38 -0.75 4.34 4.02 3m8uA1 ALA 317 HB3 -0.08 0.06 0.07 -0.04 1.41 1.43 3m8uA1 ILE 318 H -0.03 0.33 -0.32 -0.55 8.25 7.68 3m8uA1 ILE 318 HA 0.01 -0.03 0.52 -0.75 4.18 3.93 3m8uA1 ILE 318 HB 0.01 0.23 0.15 -0.04 1.89 2.25 3m8uA1 ILE 318 HG12 -0.03 -0.14 0.01 -0.04 1.49 1.29 3m8uA1 ILE 318 HG13 -0.04 0.11 -0.02 -0.04 1.21 1.22 3m8uA1 ILE 318 HG23 0.13 -0.04 -0.17 -0.04 0.93 0.81 3m8uA1 ILE 318 HD13 -0.03 0.00 -0.09 -0.04 0.88 0.72 3m8uA1 ILE 319 H 0.02 0.62 -0.04 -0.55 8.25 8.30 3m8uA1 ILE 319 HA 0.14 -0.04 0.30 -0.75 4.18 3.83 3m8uA1 ILE 319 HB 0.00 0.15 0.13 -0.04 1.89 2.13 3m8uA1 ILE 319 HG12 -0.05 0.21 0.01 -0.04 1.49 1.63 3m8uA1 ILE 319 HG13 -0.05 -0.08 -0.05 -0.04 1.21 0.99 3m8uA1 ILE 319 HG23 0.00 -0.00 -0.21 -0.04 0.93 0.68 3m8uA1 ILE 319 HD13 -0.29 0.01 -0.38 -0.04 0.88 0.18 3m8uA1 ASP 320 H 0.03 0.52 -0.26 -0.55 8.40 8.14 3m8uA1 ASP 320 HA 0.04 0.04 0.37 -0.75 4.63 4.33 3m8uA1 ASP 320 HB2 0.01 0.05 0.13 -0.04 2.71 2.86 3m8uA1 ASP 320 HB3 0.01 0.01 -0.04 -0.04 2.70 2.64 3m8uA1 ALA 321 H 0.02 0.48 -0.09 -0.55 8.40 8.26 3m8uA1 ALA 321 HA -0.01 0.10 0.28 -0.75 4.34 3.97 3m8uA1 ALA 321 HB3 -0.02 -0.02 0.07 -0.04 1.41 1.40 3m8uA1 VAL 322 H 0.04 0.56 0.03 -0.55 8.24 8.31 3m8uA1 VAL 322 HA -0.11 0.04 0.63 -0.75 4.13 3.94 3m8uA1 VAL 322 HB 0.02 0.19 0.05 -0.04 2.12 2.35 3m8uA1 VAL 322 HG13 -0.45 -0.02 -0.18 -0.04 0.97 0.27 3m8uA1 VAL 322 HG23 -0.06 -0.07 -0.08 -0.04 0.95 0.69 3m8uA1 TYR 323 H 0.23 0.31 -0.04 -0.55 8.29 8.25 3m8uA1 TYR 323 HA 0.01 0.11 0.47 -0.75 4.56 4.40 3m8uA1 TYR 323 HB2 0.01 0.10 0.01 -0.04 3.06 3.13 3m8uA1 TYR 323 HB3 0.04 0.04 -0.30 -0.04 2.98 2.72 3m8uA1 TYR 323 HD2 0.01 0.17 -0.11 -0.04 7.15 7.19 3m8uA1 TYR 323 HE2 -0.00 0.02 -0.15 -0.04 6.85 6.67 3m8uA1 ARG 324 H 0.07 0.16 -0.44 -0.55 8.46 7.70 3m8uA1 ARG 324 HA 0.04 0.25 0.35 -0.75 4.34 4.23 3m8uA1 ARG 324 HB2 0.03 0.10 0.07 -0.04 1.90 2.06 3m8uA1 ARG 324 HB3 0.01 -0.03 0.17 -0.04 1.80 1.91 3m8uA1 ARG 324 HG2 -0.01 0.01 -0.47 -0.04 1.67 1.15 3m8uA1 ARG 324 HG3 -0.03 -0.13 -0.10 -0.04 1.67 1.37 3m8uA1 ARG 324 HD2 -0.01 -0.07 0.01 -0.04 3.22 3.11 3m8uA1 ARG 324 HD3 -0.00 0.30 0.07 -0.04 3.22 3.55 3m8uA1 GLY 325 H 0.11 0.30 -0.37 -0.55 8.43 7.92 3m8uA1 GLY 325 HA2 0.05 -0.03 0.22 -0.51 4.01 3.74 3m8uA1 GLY 325 HA3 0.06 0.15 0.48 -0.51 4.01 4.18 3m8uA1 ALA 326 H 0.15 0.54 -0.58 -0.55 8.40 7.96 3m8uA1 ALA 326 HA 0.14 0.11 0.61 -0.75 4.34 4.44 3m8uA1 ALA 326 HB3 0.29 0.02 0.13 -0.04 1.41 1.81 3m8uA1 GLY 327 H 0.05 0.65 -0.12 -0.55 8.43 8.46 3m8uA1 GLY 327 HA2 -0.01 0.05 0.34 -0.51 4.01 3.88 3m8uA1 GLY 327 HA3 -0.14 -0.01 0.41 -0.51 4.01 3.76 3m8uA1 VAL 328 H -0.11 0.57 0.33 -0.55 8.24 8.48 3m8uA1 VAL 328 HA -0.04 0.13 0.90 -0.75 4.13 4.36 3m8uA1 VAL 328 HB 0.01 0.04 -0.12 -0.04 2.12 2.01 3m8uA1 VAL 328 HG13 0.10 0.00 0.00 -0.04 0.97 1.04 3m8uA1 VAL 328 HG23 0.03 0.07 0.02 -0.04 0.95 1.04 3m8uA1 ALA 329 H -0.03 0.11 0.14 -0.55 8.40 8.07 3m8uA1 ALA 329 HA -0.09 0.23 0.66 -0.75 4.34 4.38 3m8uA1 ALA 329 HB3 0.00 0.00 0.06 -0.04 1.41 1.43 3m8uA1 ALA 330 H -0.07 0.53 -0.04 -0.55 8.40 8.27 3m8uA1 ALA 330 HA 0.04 0.07 0.44 -0.75 4.34 4.13 3m8uA1 ALA 330 HB3 -0.31 -0.01 -0.38 -0.04 1.41 0.67 3m8uA1 LYS 331 H 0.25 0.06 0.15 -0.55 8.42 8.32 3m8uA1 LYS 331 HA 0.07 0.15 0.72 -0.75 4.32 4.51 3m8uA1 LYS 331 HB2 0.12 0.01 -0.05 -0.04 1.87 1.91 3m8uA1 LYS 331 HB3 0.02 0.02 -0.21 -0.04 1.79 1.59 3m8uA1 LYS 331 HG2 0.06 -0.09 -0.13 -0.04 1.46 1.27 3m8uA1 LYS 331 HG3 0.11 0.04 -0.24 -0.04 1.46 1.33 3m8uA1 LYS 331 HD2 0.05 0.18 0.04 -0.04 1.69 1.92 3m8uA1 LYS 331 HD3 0.07 -0.04 -0.02 -0.04 1.68 1.65 3m8uA1 LYS 331 HE2 0.15 0.00 -0.01 -0.04 2.99 3.09 3m8uA1 LYS 331 HE3 0.20 -0.00 -0.03 -0.04 2.99 3.12 3m8uA1 ASN 332 H 0.24 0.09 0.12 -0.55 8.53 8.44 3m8uA1 ASN 332 HA -0.02 0.22 0.63 -0.75 4.76 4.83 3m8uA1 ASN 332 HB2 0.00 0.14 -0.00 -0.04 2.88 2.97 3m8uA1 ASN 332 HB3 -0.10 -0.16 0.09 -0.04 2.79 2.57 3m8uA1 ASN 332 HD21 -0.51 0.34 0.00 -0.04 7.03 6.82 3m8uA1 ASN 332 HD22 -1.06 -0.03 -0.13 -0.04 7.74 6.48 3m8uA1 PRO 333 HA 0.32 0.10 0.42 -0.51 4.44 4.78 3m8uA1 PRO 333 HB2 0.11 -0.00 -0.13 -0.04 2.28 2.22 3m8uA1 PRO 333 HB3 -0.08 0.04 -0.05 -0.04 2.02 1.89 3m8uA1 PRO 333 HG2 -0.12 -0.03 -0.06 -0.04 2.03 1.78 3m8uA1 PRO 333 HG3 -0.46 0.07 -0.06 -0.04 2.03 1.55 3m8uA1 PRO 333 HD2 -0.13 0.07 0.18 -0.04 3.68 3.76 3m8uA1 PRO 333 HD3 -0.12 0.20 0.01 -0.04 3.65 3.70 3m8uA1 LEU 334 H -0.01 0.02 -0.27 -0.55 8.37 7.57 3m8uA1 LEU 334 HA -0.55 0.12 0.59 -0.75 4.35 3.76 3m8uA1 LEU 334 HB2 -0.02 -0.07 -0.07 -0.04 1.64 1.44 3m8uA1 LEU 334 HB3 -0.18 0.13 -0.13 -0.04 1.64 1.41 3m8uA1 LEU 334 HG -0.16 -0.05 -0.10 -0.04 1.64 1.29 3m8uA1 LEU 334 HD13 -0.22 0.00 -0.22 -0.04 0.93 0.45 3m8uA1 LEU 334 HD23 -0.37 0.01 -0.09 -0.04 0.89 0.40 3m8uA1 PRO 335 HA -0.96 0.22 0.53 -0.51 4.44 3.72 3m8uA1 PRO 335 HB2 -0.27 -0.07 0.05 -0.04 2.28 1.95 3m8uA1 PRO 335 HB3 -0.20 0.19 0.19 -0.04 2.02 2.16 3m8uA1 PRO 335 HG2 -0.23 -0.05 -0.02 -0.04 2.03 1.70 3m8uA1 PRO 335 HG3 -0.04 -0.06 -0.05 -0.04 2.03 1.84 3m8uA1 PRO 335 HD2 -0.85 -0.01 0.10 -0.04 3.68 2.89 3m8uA1 PRO 335 HD3 -0.79 0.24 0.02 -0.04 3.65 3.07 3m8uA1 PRO 336 HA -2.09 0.06 0.27 -0.51 4.44 2.16 3m8uA1 PRO 336 HB2 -0.34 0.03 -0.04 -0.04 2.28 1.89 3m8uA1 PRO 336 HB3 -0.51 0.05 0.07 -0.04 2.02 1.59 3m8uA1 PRO 336 HG2 -0.23 0.06 0.06 -0.04 2.03 1.88 3m8uA1 PRO 336 HG3 -0.32 0.05 0.07 -0.04 2.03 1.79 3m8uA1 PRO 336 HD2 -0.60 0.13 0.21 -0.04 3.68 3.38 3m8uA1 PRO 336 HD3 -1.13 0.19 0.23 -0.04 3.65 2.89 3m8uA1 THR 337 H -0.30 0.05 -0.57 -0.55 8.28 6.91 3m8uA1 THR 337 HA -0.12 0.16 0.48 -0.75 4.39 4.16 3m8uA1 THR 337 HB -0.06 0.01 0.09 -0.04 4.32 4.31 3m8uA1 THR 337 HG23 -0.11 -0.00 -0.10 -0.04 1.22 0.97 3m8uA1 ILE 338 H -0.18 0.44 -0.30 -0.55 8.25 7.66 3m8uA1 ILE 338 HA 0.02 0.18 0.92 -0.75 4.18 4.55 3m8uA1 ILE 338 HB -0.14 -0.05 -0.08 -0.04 1.89 1.59 3m8uA1 ILE 338 HG12 -0.44 0.11 -0.03 -0.04 1.49 1.09 3m8uA1 ILE 338 HG13 -0.03 0.06 0.04 -0.04 1.21 1.24 3m8uA1 ILE 338 HG23 -0.27 0.10 -0.19 -0.04 0.93 0.54 3m8uA1 ILE 338 HD13 -0.09 -0.06 -0.38 -0.04 0.88 0.31 3m8uA1 TRP 339 H 0.20 0.14 0.12 -0.55 7.97 7.88 3m8uA1 TRP 339 HA 0.06 0.12 0.49 -0.75 4.62 4.53 3m8uA1 TRP 339 HB2 0.07 -0.05 0.09 -0.04 3.23 3.30 3m8uA1 TRP 339 HB3 0.06 0.08 0.10 -0.04 3.23 3.43 3m8uA1 TRP 339 HD1 0.08 0.08 0.11 -0.04 7.22 7.45 3m8uA1 TRP 339 HE1 0.12 0.08 0.05 -0.04 10.20 10.41 3m8uA1 TRP 339 HE3 0.13 -0.02 -0.23 -0.04 7.59 7.43 3m8uA1 TRP 339 HZ2 0.16 0.01 -0.02 -0.04 7.44 7.54 3m8uA1 TRP 339 HZ3 0.25 -0.12 -0.21 -0.04 7.13 7.00 3m8uA1 TRP 339 HH2 0.31 0.01 -0.08 -0.04 7.19 7.38 3m8uA1 GLY 340 H 0.37 0.17 0.13 -0.55 8.43 8.56 3m8uA1 GLY 340 HA2 0.26 -0.06 0.34 -0.51 4.01 4.04 3m8uA1 GLY 340 HA3 -0.03 0.07 0.61 -0.51 4.01 4.16 3m8uA1 TYR 341 H 0.14 0.31 -0.39 -0.55 8.29 7.80 3m8uA1 TYR 341 HA -0.09 -0.03 0.32 -0.75 4.56 4.01 3m8uA1 TYR 341 HB2 -0.11 0.19 -0.05 -0.04 3.06 3.05 3m8uA1 TYR 341 HB3 -0.02 -0.01 0.01 -0.04 2.98 2.92 3m8uA1 TYR 341 HD2 -0.08 -0.05 -0.43 -0.04 7.15 6.55 3m8uA1 TYR 341 HE2 -0.02 0.09 -0.14 -0.04 6.85 6.73 3m8uA1 ASN 342 H -0.53 0.15 0.08 -0.55 8.53 7.68 3m8uA1 ASN 342 HA -0.09 0.09 0.70 -0.75 4.76 4.71 3m8uA1 ASN 342 HB2 -0.12 0.00 0.13 -0.04 2.88 2.85 3m8uA1 ASN 342 HB3 -0.24 0.05 0.20 -0.04 2.79 2.76 3m8uA1 ASN 342 HD21 -0.06 0.01 -0.07 -0.04 7.03 6.88 3m8uA1 ASN 342 HD22 -0.07 0.28 0.10 -0.04 7.74 8.01 3m8uA1 ASN 343 H -0.00 0.21 0.12 -0.55 8.53 8.31 3m8uA1 ASN 343 HA 0.05 0.14 0.32 -0.75 4.76 4.51 3m8uA1 ASN 343 HB2 0.06 -0.04 0.06 -0.04 2.88 2.92 3m8uA1 ASN 343 HB3 0.08 0.06 0.06 -0.04 2.79 2.95 3m8uA1 ASN 343 HD21 0.19 0.04 -0.03 -0.04 7.03 7.19 3m8uA1 ASN 343 HD22 0.13 -0.04 0.02 -0.04 7.74 7.81 3m8uA1 GLU 344 H -0.05 -0.05 -0.34 -0.55 8.60 7.61 3m8uA1 GLU 344 HA -0.01 0.19 0.58 -0.75 4.29 4.30 3m8uA1 GLU 344 HB2 -0.03 -0.07 -0.04 -0.04 2.09 1.91 3m8uA1 GLU 344 HB3 -0.02 0.05 0.05 -0.04 1.99 2.03 3m8uA1 GLU 344 HG2 -0.00 -0.11 -0.06 -0.04 2.34 2.13 3m8uA1 GLU 344 HG3 -0.00 -0.01 -0.02 -0.04 2.34 2.27 3m8uA1 ILE 345 H -0.11 0.14 -0.29 -0.55 8.25 7.44 3m8uA1 ILE 345 HA -0.08 0.03 0.58 -0.75 4.18 3.96 3m8uA1 ILE 345 HB -0.16 0.07 0.02 -0.04 1.89 1.78 3m8uA1 ILE 345 HG12 -0.13 -0.18 -0.03 -0.04 1.49 1.11 3m8uA1 ILE 345 HG13 -0.16 -0.06 -0.05 -0.04 1.21 0.90 3m8uA1 ILE 345 HG23 -0.10 0.00 -0.19 -0.04 0.93 0.61 3m8uA1 ILE 345 HD13 -0.09 0.01 -0.09 -0.04 0.88 0.67 3m8uA1 THR 346 H -0.08 0.15 0.18 -0.55 8.28 7.99 3m8uA1 THR 346 HA -0.01 0.12 0.82 -0.75 4.39 4.56 3m8uA1 THR 346 HB -0.01 0.01 0.08 -0.04 4.32 4.36 3m8uA1 THR 346 HG23 -0.01 0.02 -0.09 -0.04 1.22 1.09 3m8uA1 GLY 347 H 0.02 0.05 0.07 -0.55 8.43 8.02 3m8uA1 GLY 347 HA2 -0.00 0.11 0.63 -0.51 4.01 4.24 3m8uA1 GLY 347 HA3 0.05 0.07 0.32 -0.51 4.01 3.94 3m8uA1 TYR 348 H 0.20 0.11 0.15 -0.55 8.29 8.19 3m8uA1 TYR 348 HA -0.07 0.04 0.65 -0.75 4.56 4.42 3m8uA1 TYR 348 HB2 -0.11 -0.02 0.06 -0.04 3.06 2.95 3m8uA1 TYR 348 HB3 -0.55 0.08 -0.06 -0.04 2.98 2.42 3m8uA1 TYR 348 HD2 -0.68 -0.05 0.09 -0.04 7.15 6.47 3m8uA1 TYR 348 HE2 -0.07 0.01 0.08 -0.04 6.85 6.83 3m8uA1 GLU 349 H 0.25 0.07 0.12 -0.55 8.60 8.48 3m8uA1 GLU 349 HA 0.18 0.01 0.44 -0.75 4.29 4.17 3m8uA1 GLU 349 HB2 0.15 0.01 0.04 -0.04 2.09 2.26 3m8uA1 GLU 349 HB3 0.15 0.02 0.09 -0.04 1.99 2.21 3m8uA1 GLU 349 HG2 0.43 -0.04 0.05 -0.04 2.34 2.74 3m8uA1 GLU 349 HG3 0.23 0.02 -0.36 -0.04 2.34 2.19 3m8uA1 TYR 350 H 0.28 0.02 0.16 -0.55 8.29 8.20 3m8uA1 TYR 350 HA 0.17 0.38 0.67 -0.75 4.56 5.03 3m8uA1 TYR 350 HB2 0.10 -0.04 0.20 -0.04 3.06 3.28 3m8uA1 TYR 350 HB3 0.09 -0.09 0.23 -0.04 2.98 3.17 3m8uA1 TYR 350 HD2 0.09 0.12 -0.25 -0.04 7.15 7.07 3m8uA1 TYR 350 HE2 0.07 0.13 -0.03 -0.04 6.85 6.99 3m8uA1 SER 351 H 0.15 0.82 0.12 -0.55 8.46 9.00 3m8uA1 SER 351 HA -0.24 0.10 0.68 -0.75 4.49 4.28 3m8uA1 SER 351 HB2 -0.00 0.10 -0.24 -0.04 3.95 3.77 3m8uA1 SER 351 HB3 -0.01 0.06 0.06 -0.04 3.93 3.99 3m8uA1 PRO 352 HA 0.03 0.13 0.41 -0.51 4.44 4.51 3m8uA1 PRO 352 HB2 -0.05 -0.00 0.02 -0.04 2.28 2.21 3m8uA1 PRO 352 HB3 0.03 0.13 0.05 -0.04 2.02 2.19 3m8uA1 PRO 352 HG2 -0.11 0.03 0.06 -0.04 2.03 1.96 3m8uA1 PRO 352 HG3 0.01 0.16 0.06 -0.04 2.03 2.21 3m8uA1 PRO 352 HD2 -0.35 0.06 0.14 -0.04 3.68 3.49 3m8uA1 PRO 352 HD3 -0.97 0.15 -0.08 -0.04 3.65 2.71 3m8uA1 GLU 353 H -0.09 0.11 -0.23 -0.55 8.60 7.85 3m8uA1 GLU 353 HA -0.04 0.12 0.41 -0.75 4.29 4.02 3m8uA1 GLU 353 HB2 -0.05 0.04 0.09 -0.04 2.09 2.12 3m8uA1 GLU 353 HB3 -0.08 -0.05 0.06 -0.04 1.99 1.89 3m8uA1 GLU 353 HG2 -0.06 -0.00 -0.22 -0.04 2.34 2.02 3m8uA1 GLU 353 HG3 -0.04 0.03 0.02 -0.04 2.34 2.31 3m8uA1 LYS 354 H -0.14 0.12 -0.16 -0.55 8.42 7.68 3m8uA1 LYS 354 HA -0.17 0.03 0.46 -0.75 4.32 3.89 3m8uA1 LYS 354 HB2 -0.48 0.11 0.11 -0.04 1.87 1.57 3m8uA1 LYS 354 HB3 -0.86 0.02 -0.03 -0.04 1.79 0.88 3m8uA1 LYS 354 HG2 -0.23 -0.00 0.03 -0.04 1.46 1.22 3m8uA1 LYS 354 HG3 -0.22 -0.04 0.03 -0.04 1.46 1.19 3m8uA1 LYS 354 HD2 -0.61 0.03 0.00 -0.04 1.69 1.07 3m8uA1 LYS 354 HD3 -0.48 0.01 0.00 -0.04 1.68 1.17 3m8uA1 LYS 354 HE2 -0.10 -0.01 -0.00 -0.04 2.99 2.84 3m8uA1 LYS 354 HE3 -0.08 -0.01 -0.00 -0.04 2.99 2.86 3m8uA1 ALA 355 H -0.03 0.45 -0.22 -0.55 8.40 8.05 3m8uA1 ALA 355 HA 0.08 -0.02 0.51 -0.75 4.34 4.15 3m8uA1 ALA 355 HB3 0.08 0.04 0.05 -0.04 1.41 1.53 3m8uA1 LYS 356 H -0.01 0.55 -0.10 -0.55 8.42 8.30 3m8uA1 LYS 356 HA 0.00 0.10 0.43 -0.75 4.32 4.10 3m8uA1 LYS 356 HB2 -0.01 0.06 0.20 -0.04 1.87 2.07 3m8uA1 LYS 356 HB3 -0.00 -0.04 0.06 -0.04 1.79 1.76 3m8uA1 LYS 356 HG2 0.00 0.08 0.12 -0.04 1.46 1.62 3m8uA1 LYS 356 HG3 0.00 0.16 0.13 -0.04 1.46 1.71 3m8uA1 LYS 356 HD2 -0.01 -0.09 0.02 -0.04 1.69 1.57 3m8uA1 LYS 356 HD3 0.00 0.00 0.04 -0.04 1.68 1.68 3m8uA1 LYS 356 HE2 0.01 0.18 0.16 -0.04 2.99 3.30 3m8uA1 LYS 356 HE3 0.01 -0.07 -0.03 -0.04 2.99 2.87 3m8uA1 GLN 357 H -0.03 0.46 -0.12 -0.55 8.47 8.24 3m8uA1 GLN 357 HA -0.01 0.01 0.44 -0.75 4.36 4.04 3m8uA1 GLN 357 HB2 -0.04 0.02 0.13 -0.04 2.15 2.22 3m8uA1 GLN 357 HB3 -0.05 0.09 0.17 -0.04 2.02 2.18 3m8uA1 GLN 357 HG2 -0.03 -0.03 -0.00 -0.04 2.40 2.30 3m8uA1 GLN 357 HG3 -0.02 -0.01 -0.18 -0.04 2.39 2.14 3m8uA1 GLN 357 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 3m8uA1 GLN 357 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 3m8uA1 LEU 358 H -0.01 0.58 -0.11 -0.55 8.37 8.28 3m8uA1 LEU 358 HA 0.02 -0.03 0.42 -0.75 4.35 4.00 3m8uA1 LEU 358 HB2 0.05 0.13 0.19 -0.04 1.64 1.97 3m8uA1 LEU 358 HB3 0.05 0.03 0.02 -0.04 1.64 1.70 3m8uA1 LEU 358 HG 0.01 0.05 0.07 -0.04 1.64 1.72 3m8uA1 LEU 358 HD13 0.25 -0.01 -0.07 -0.04 0.93 1.06 3m8uA1 LEU 358 HD23 0.06 -0.03 0.02 -0.04 0.89 0.90 3m8uA1 LEU 359 H 0.02 0.62 -0.13 -0.55 8.37 8.33 3m8uA1 LEU 359 HA 0.11 -0.03 0.37 -0.75 4.35 4.04 3m8uA1 LEU 359 HB2 0.03 0.12 0.16 -0.04 1.64 1.91 3m8uA1 LEU 359 HB3 0.11 0.10 0.00 -0.04 1.64 1.81 3m8uA1 LEU 359 HG -0.01 0.05 0.05 -0.04 1.64 1.68 3m8uA1 LEU 359 HD13 -0.09 -0.01 -0.07 -0.04 0.93 0.71 3m8uA1 LEU 359 HD23 0.01 -0.03 -0.03 -0.04 0.89 0.81 3m8uA1 LYS 360 H 0.03 0.60 -0.27 -0.55 8.42 8.22 3m8uA1 LYS 360 HA 0.03 -0.13 0.30 -0.75 4.32 3.77 3m8uA1 LYS 360 HB2 0.01 0.06 0.12 -0.04 1.87 2.02 3m8uA1 LYS 360 HB3 0.01 0.18 0.20 -0.04 1.79 2.14 3m8uA1 LYS 360 HG2 -0.01 -0.02 -0.15 -0.04 1.46 1.24 3m8uA1 LYS 360 HG3 0.00 -0.06 0.04 -0.04 1.46 1.40 3m8uA1 LYS 360 HD2 -0.00 0.00 0.01 -0.04 1.69 1.66 3m8uA1 LYS 360 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.65 3m8uA1 LYS 360 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 3m8uA1 LYS 360 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 3m8uA1 GLU 361 H 0.01 0.53 -0.08 -0.55 8.60 8.52 3m8uA1 GLU 361 HA -0.01 0.01 0.43 -0.75 4.29 3.97 3m8uA1 GLU 361 HB2 0.01 0.10 0.13 -0.04 2.09 2.29 3m8uA1 GLU 361 HB3 0.00 -0.07 0.08 -0.04 1.99 1.96 3m8uA1 GLU 361 HG2 -0.00 -0.06 0.05 -0.04 2.34 2.29 3m8uA1 GLU 361 HG3 0.00 0.29 0.11 -0.04 2.34 2.70 3m8uA1 ALA 362 H 0.04 0.39 -0.48 -0.55 8.40 7.80 3m8uA1 ALA 362 HA -0.00 0.02 0.52 -0.75 4.34 4.13 3m8uA1 ALA 362 HB3 0.16 -0.01 0.05 -0.04 1.41 1.57 3m8uA1 GLY 363 H -0.06 0.41 -0.51 -0.55 8.43 7.73 3m8uA1 GLY 363 HA2 -0.16 0.00 0.31 -0.51 4.01 3.65 3m8uA1 GLY 363 HA3 -0.36 0.09 0.65 -0.51 4.01 3.88 3m8uA1 PHE 364 H 0.05 0.62 0.04 -0.55 8.34 8.49 3m8uA1 PHE 364 HA 0.03 0.19 0.83 -0.75 4.62 4.91 3m8uA1 PHE 364 HB2 0.06 0.05 0.04 -0.04 3.15 3.26 3m8uA1 PHE 364 HB3 0.16 -0.05 0.05 -0.04 3.06 3.18 3m8uA1 PHE 364 HD2 0.03 0.07 -0.11 -0.04 7.28 7.22 3m8uA1 PHE 364 HE2 -0.15 -0.04 -0.01 -0.04 7.38 7.15 3m8uA1 PHE 364 HZ -0.24 -0.08 -0.00 -0.04 7.32 6.96 3m8uA1 GLU 365 H 0.03 0.18 -0.09 -0.55 8.60 8.17 3m8uA1 GLU 365 HA 0.05 0.11 0.44 -0.75 4.29 4.14 3m8uA1 GLU 365 HB2 0.01 -0.00 0.12 -0.04 2.09 2.18 3m8uA1 GLU 365 HB3 0.01 -0.01 0.06 -0.04 1.99 2.01 3m8uA1 GLU 365 HG2 0.02 0.02 -0.12 -0.04 2.34 2.21 3m8uA1 GLU 365 HG3 0.01 0.02 0.08 -0.04 2.34 2.41 3m8uA1 ASN 366 H 0.07 0.07 -0.21 -0.55 8.53 7.92 3m8uA1 ASN 366 HA 0.04 0.12 0.58 -0.75 4.76 4.75 3m8uA1 ASN 366 HB2 0.07 0.05 0.04 -0.04 2.88 2.99 3m8uA1 ASN 366 HB3 0.05 -0.00 0.14 -0.04 2.79 2.93 3m8uA1 ASN 366 HD21 0.01 -0.02 -0.01 -0.04 7.03 6.97 3m8uA1 ASN 366 HD22 0.03 0.04 0.01 -0.04 7.74 7.78 3m8uA1 GLY 367 H 0.12 0.33 -0.74 -0.55 8.43 7.60 3m8uA1 GLY 367 HA2 -0.01 0.03 0.21 -0.51 4.01 3.73 3m8uA1 GLY 367 HA3 -0.06 0.30 0.39 -0.51 4.01 4.14 3m8uA1 PHE 368 H -0.39 0.35 0.30 -0.55 8.34 8.04 3m8uA1 PHE 368 HA 0.01 0.08 0.44 -0.75 4.62 4.39 3m8uA1 PHE 368 HB2 -0.13 -0.03 0.16 -0.04 3.15 3.11 3m8uA1 PHE 368 HB3 -0.18 0.14 -0.04 -0.04 3.06 2.94 3m8uA1 PHE 368 HD2 -0.49 0.10 -0.39 -0.04 7.28 6.46 3m8uA1 PHE 368 HE2 -0.43 -0.02 -0.16 -0.04 7.38 6.72 3m8uA1 PHE 368 HZ -0.62 -0.02 -0.14 -0.04 7.32 6.50 3m8uA1 GLU 369 H 0.22 0.16 0.20 -0.55 8.60 8.64 3m8uA1 GLU 369 HA 0.08 0.34 1.00 -0.75 4.29 4.96 3m8uA1 GLU 369 HB2 0.12 -0.03 0.11 -0.04 2.09 2.25 3m8uA1 GLU 369 HB3 0.10 -0.00 0.02 -0.04 1.99 2.07 3m8uA1 GLU 369 HG2 0.06 0.01 -0.04 -0.04 2.34 2.32 3m8uA1 GLU 369 HG3 0.08 -0.02 -0.10 -0.04 2.34 2.26 3m8uA1 THR 370 H 0.19 0.58 0.41 -0.55 8.28 8.91 3m8uA1 THR 370 HA 0.27 0.12 0.62 -0.75 4.39 4.64 3m8uA1 THR 370 HB 0.55 0.08 -0.29 -0.04 4.32 4.62 3m8uA1 THR 370 HG23 0.51 0.02 -0.28 -0.04 1.22 1.42 3m8uA1 ASP 371 H 0.37 0.20 0.23 -0.55 8.40 8.65 3m8uA1 ASP 371 HA 0.19 0.20 1.02 -0.75 4.63 5.28 3m8uA1 ASP 371 HB2 0.41 -0.05 0.10 -0.04 2.71 3.13 3m8uA1 ASP 371 HB3 0.19 -0.00 -0.01 -0.04 2.70 2.83 3m8uA1 ILE 372 H 0.14 0.63 0.28 -0.55 8.25 8.75 3m8uA1 ILE 372 HA 0.26 0.28 0.82 -0.75 4.18 4.79 3m8uA1 ILE 372 HB -0.01 -0.06 0.07 -0.04 1.89 1.85 3m8uA1 ILE 372 HG12 -0.04 0.05 -0.10 -0.04 1.49 1.36 3m8uA1 ILE 372 HG13 0.21 -0.00 -0.38 -0.04 1.21 0.99 3m8uA1 ILE 372 HG23 -0.10 -0.02 -0.17 -0.04 0.93 0.60 3m8uA1 ILE 372 HD13 -0.39 -0.00 -0.16 -0.04 0.88 0.29 3m8uA1 TRP 373 H 0.49 0.76 0.42 -0.55 7.97 9.09 3m8uA1 TRP 373 HA 0.06 0.26 0.81 -0.75 4.62 5.01 3m8uA1 TRP 373 HB2 0.01 -0.02 0.19 -0.04 3.23 3.36 3m8uA1 TRP 373 HB3 0.17 -0.01 -0.02 -0.04 3.23 3.32 3m8uA1 TRP 373 HD1 0.07 -0.00 -0.12 -0.04 7.22 7.14 3m8uA1 TRP 373 HE1 0.09 0.12 -0.05 -0.04 10.20 10.31 3m8uA1 TRP 373 HE3 -0.27 -0.03 -0.10 -0.04 7.59 7.14 3m8uA1 TRP 373 HZ2 0.08 0.19 -0.31 -0.04 7.44 7.36 3m8uA1 TRP 373 HZ3 -0.26 0.03 -0.09 -0.04 7.13 6.77 3m8uA1 TRP 373 HH2 -0.15 0.01 -0.21 -0.04 7.19 6.80 3m8uA1 VAL 374 H 0.07 0.70 0.43 -0.55 8.24 8.89 3m8uA1 VAL 374 HA -0.09 0.02 0.84 -0.75 4.13 4.15 3m8uA1 VAL 374 HB -0.13 0.05 0.03 -0.04 2.12 2.03 3m8uA1 VAL 374 HG13 -0.16 -0.01 -0.31 -0.04 0.97 0.46 3m8uA1 VAL 374 HG23 -0.09 0.03 -0.12 -0.04 0.95 0.73 3m8uA1 GLN 375 H -0.23 0.08 0.17 -0.55 8.47 7.94 3m8uA1 GLN 375 HA -1.11 0.13 0.49 -0.75 4.36 3.12 3m8uA1 GLN 375 HB2 -0.16 0.29 0.16 -0.04 2.15 2.41 3m8uA1 GLN 375 HB3 -0.20 -0.13 0.15 -0.04 2.02 1.80 3m8uA1 GLN 375 HG2 -0.17 0.04 -0.07 -0.04 2.40 2.16 3m8uA1 GLN 375 HG3 0.19 -0.00 0.10 -0.04 2.39 2.63 3m8uA1 GLN 375 HE21 0.31 -0.12 0.07 -0.04 6.97 7.19 3m8uA1 GLN 375 HE22 0.51 0.12 0.10 -0.04 7.69 8.37 3m8uA1 PRO 376 HA -0.17 0.09 0.28 -0.51 4.44 4.13 3m8uA1 PRO 376 HB2 -0.04 -0.06 0.06 -0.04 2.28 2.20 3m8uA1 PRO 376 HB3 -0.10 0.12 0.13 -0.04 2.02 2.12 3m8uA1 PRO 376 HG2 0.16 -0.11 0.11 -0.04 2.03 2.15 3m8uA1 PRO 376 HG3 0.09 0.22 0.10 -0.04 2.03 2.39 3m8uA1 PRO 376 HD2 -0.14 0.03 0.25 -0.04 3.68 3.78 3m8uA1 PRO 376 HD3 -0.79 0.26 0.33 -0.04 3.65 3.41 3m8uA1 VAL 377 H -0.22 0.13 -0.10 -0.55 8.24 7.49 3m8uA1 VAL 377 HA -0.23 0.22 0.90 -0.75 4.13 4.26 3m8uA1 VAL 377 HB -0.39 0.06 0.03 -0.04 2.12 1.77 3m8uA1 VAL 377 HG13 -0.19 -0.00 -0.10 -0.04 0.97 0.64 3m8uA1 VAL 377 HG23 -0.93 -0.03 -0.10 -0.04 0.95 -0.15 3m8uA1 VAL 378 H -0.33 0.17 0.14 -0.55 8.24 7.67 3m8uA1 VAL 378 HA -0.37 0.11 0.67 -0.75 4.13 3.79 3m8uA1 VAL 378 HB -0.59 -0.04 0.15 -0.04 2.12 1.60 3m8uA1 VAL 378 HG13 -0.94 0.04 -0.14 -0.04 0.97 -0.11 3m8uA1 VAL 378 HG23 -0.29 0.01 -0.01 -0.04 0.95 0.62 3m8uA1 ARG 379 H -0.32 0.23 0.16 -0.55 8.46 7.97 3m8uA1 ARG 379 HA -0.15 0.15 0.72 -0.75 4.34 4.31 3m8uA1 ARG 379 HB2 -0.10 0.02 0.01 -0.04 1.90 1.79 3m8uA1 ARG 379 HB3 -0.08 -0.11 0.13 -0.04 1.80 1.70 3m8uA1 ARG 379 HG2 -0.41 0.00 -0.27 -0.04 1.67 0.95 3m8uA1 ARG 379 HG3 -0.39 0.14 -0.37 -0.04 1.67 1.00 3m8uA1 ARG 379 HD2 -1.00 0.01 -0.05 -0.04 3.22 2.14 3m8uA1 ARG 379 HD3 -0.06 0.07 -0.01 -0.04 3.22 3.18 3m8uA1 ALA 380 H 0.06 0.10 0.07 -0.55 8.40 8.08 3m8uA1 ALA 380 HA 0.31 0.13 0.11 -0.75 4.34 4.13 3m8uA1 ALA 380 HB3 0.06 0.01 0.01 -0.04 1.41 1.45 3m8uA1 SER 381 H 0.06 -0.01 -0.34 -0.55 8.46 7.63 3m8uA1 SER 381 HA 0.16 0.11 0.09 -0.75 4.49 4.10 3m8uA1 SER 381 HB2 0.17 0.04 -0.19 -0.04 3.95 3.93 3m8uA1 SER 381 HB3 0.16 -0.03 -0.16 -0.04 3.93 3.86 3m8uA1 ASN 382 H -0.01 0.33 -0.46 -0.55 8.53 7.85 3m8uA1 ASN 382 HA -0.12 0.21 0.68 -0.75 4.76 4.77 3m8uA1 ASN 382 HB2 0.04 0.12 -0.38 -0.04 2.88 2.62 3m8uA1 ASN 382 HB3 -0.09 -0.06 -0.05 -0.04 2.79 2.55 3m8uA1 ASN 382 HD21 -0.10 -0.13 -0.14 -0.04 7.03 6.61 3m8uA1 ASN 382 HD22 -0.08 0.10 -0.10 -0.04 7.74 7.62 3m8uA1 PRO 383 HA -0.23 0.11 0.33 -0.51 4.44 4.15 3m8uA1 PRO 383 HB2 -0.16 0.02 0.06 -0.04 2.28 2.17 3m8uA1 PRO 383 HB3 -0.08 0.09 0.08 -0.04 2.02 2.07 3m8uA1 PRO 383 HG2 -0.40 0.13 -0.07 -0.04 2.03 1.64 3m8uA1 PRO 383 HG3 -0.23 0.16 0.03 -0.04 2.03 1.95 3m8uA1 PRO 383 HD2 -1.03 0.00 0.03 -0.04 3.68 2.64 3m8uA1 PRO 383 HD3 -0.30 0.23 0.02 -0.04 3.65 3.55 3m8uA1 ASN 384 H -0.27 0.04 -0.57 -0.55 8.53 7.19 3m8uA1 ASN 384 HA -0.19 0.23 0.56 -0.75 4.76 4.61 3m8uA1 ASN 384 HB2 -0.17 0.34 -0.29 -0.04 2.88 2.72 3m8uA1 ASN 384 HB3 -0.17 -0.11 0.12 -0.04 2.79 2.58 3m8uA1 ASN 384 HD21 -0.10 0.06 0.03 -0.04 7.03 6.98 3m8uA1 ASN 384 HD22 -0.11 0.21 0.03 -0.04 7.74 7.83 3m8uA1 PRO 385 HA -0.15 0.10 0.35 -0.51 4.44 4.23 3m8uA1 PRO 385 HB2 -0.18 0.23 0.05 -0.04 2.28 2.34 3m8uA1 PRO 385 HB3 -0.18 0.03 0.11 -0.04 2.02 1.93 3m8uA1 PRO 385 HG2 -0.21 0.26 -0.06 -0.04 2.03 1.99 3m8uA1 PRO 385 HG3 -0.18 0.04 0.02 -0.04 2.03 1.87 3m8uA1 PRO 385 HD2 -0.20 0.17 -0.00 -0.04 3.68 3.60 3m8uA1 PRO 385 HD3 -0.22 0.32 -0.13 -0.04 3.65 3.59 3m8uA1 ARG 386 H -0.15 0.32 -0.21 -0.55 8.46 7.87 3m8uA1 ARG 386 HA -0.13 0.26 0.41 -0.75 4.34 4.13 3m8uA1 ARG 386 HB2 -0.13 0.20 0.02 -0.04 1.90 1.95 3m8uA1 ARG 386 HB3 -0.12 -0.06 0.02 -0.04 1.80 1.61 3m8uA1 ARG 386 HG2 -0.09 -0.03 -0.21 -0.04 1.67 1.30 3m8uA1 ARG 386 HG3 -0.10 0.05 -0.00 -0.04 1.67 1.57 3m8uA1 ARG 386 HD2 -0.09 0.01 -0.04 -0.04 3.22 3.06 3m8uA1 ARG 386 HD3 -0.09 0.08 -0.05 -0.04 3.22 3.12 3m8uA1 ARG 387 H -0.12 0.00 -0.21 -0.55 8.46 7.58 3m8uA1 ARG 387 H -0.12 0.00 -0.21 -0.55 8.46 7.58 3m8uA1 ARG 387 HA -0.09 0.00 0.42 -0.75 4.34 3.92 3m8uA1 ARG 387 HA -0.09 0.00 0.42 -0.75 4.34 3.92 3m8uA1 ARG 387 HB2 -0.09 0.00 0.07 -0.04 1.90 1.84 3m8uA1 ARG 387 HB2 -0.09 0.00 0.07 -0.04 1.90 1.84 3m8uA1 ARG 387 HB3 -0.11 -0.07 0.07 -0.04 1.80 1.64 3m8uA1 ARG 387 HB3 -0.11 -0.07 0.07 -0.04 1.80 1.64 3m8uA1 ARG 387 HG2 -0.08 0.00 -0.11 -0.04 1.67 1.45 3m8uA1 ARG 387 HG2 -0.08 0.00 -0.11 -0.04 1.67 1.45 3m8uA1 ARG 387 HG3 -0.07 0.00 -0.24 -0.04 1.67 1.32 3m8uA1 ARG 387 HG3 -0.07 0.00 -0.24 -0.04 1.67 1.32 3m8uA1 ARG 387 HD2 -0.07 0.00 0.06 -0.04 3.22 3.17 3m8uA1 ARG 387 HD2 -0.07 0.00 0.06 -0.04 3.22 3.17 3m8uA1 ARG 387 HD3 -0.06 0.00 -0.01 -0.04 3.22 3.11 3m8uA1 ARG 387 HD3 -0.06 0.00 -0.01 -0.04 3.22 3.11 3m8uA1 MET 388 H -0.12 0.00 -0.18 -0.55 8.47 7.62 3m8uA1 MET 388 H -0.12 0.00 -0.18 -0.55 8.47 7.62 3m8uA1 MET 388 HA -0.08 0.00 0.39 -0.75 4.52 4.08 3m8uA1 MET 388 HA -0.08 0.00 0.39 -0.75 4.52 4.08 3m8uA1 MET 388 HB2 -0.07 0.00 0.02 -0.04 2.15 2.06 3m8uA1 MET 388 HB2 -0.07 0.00 0.02 -0.04 2.15 2.06 3m8uA1 MET 388 HB3 -0.12 -0.07 0.11 -0.04 2.03 1.92 3m8uA1 MET 388 HB3 -0.12 -0.07 0.11 -0.04 2.03 1.92 3m8uA1 MET 388 HG2 -0.12 0.00 -0.32 -0.04 2.63 2.15 3m8uA1 MET 388 HG2 -0.12 0.00 -0.32 -0.04 2.63 2.15 3m8uA1 MET 388 HG3 -0.04 0.00 -0.05 -0.04 2.56 2.43 3m8uA1 MET 388 HG3 -0.04 0.00 -0.05 -0.04 2.56 2.43 3m8uA1 MET 388 HE3 0.04 -0.06 -0.11 -0.04 2.10 1.92 3m8uA1 MET 388 HE3 0.04 -0.06 -0.11 -0.04 2.10 1.92 3m8uA1 ALA 389 H -0.13 0.41 -0.18 -0.55 8.40 7.95 3m8uA1 ALA 389 HA -0.20 0.10 0.38 -0.75 4.34 3.86 3m8uA1 ALA 389 HB3 -0.13 0.05 0.06 -0.04 1.41 1.34 3m8uA1 GLU 390 H -0.11 0.29 -0.23 -0.55 8.60 8.00 3m8uA1 GLU 390 HA -0.09 0.09 0.42 -0.75 4.29 3.96 3m8uA1 GLU 390 HB2 -0.08 -0.01 0.16 -0.04 2.09 2.12 3m8uA1 GLU 390 HB3 -0.07 0.05 0.02 -0.04 1.99 1.96 3m8uA1 GLU 390 HG2 -0.07 0.05 0.02 -0.04 2.34 2.30 3m8uA1 GLU 390 HG3 -0.09 0.12 0.06 -0.04 2.34 2.39 3m8uA1 LEU 391 H -0.11 0.28 -0.26 -0.55 8.37 7.74 3m8uA1 LEU 391 HA -0.07 0.09 0.45 -0.75 4.35 4.06 3m8uA1 LEU 391 HB2 -0.09 0.02 0.16 -0.04 1.64 1.69 3m8uA1 LEU 391 HB3 -0.07 0.01 -0.03 -0.04 1.64 1.50 3m8uA1 LEU 391 HG -0.06 0.03 0.01 -0.04 1.64 1.58 3m8uA1 LEU 391 HD13 -0.04 -0.04 -0.11 -0.04 0.93 0.69 3m8uA1 LEU 391 HD23 -0.04 0.02 -0.03 -0.04 0.89 0.79 3m8uA1 VAL 392 H -0.20 0.43 -0.07 -0.55 8.24 7.85 3m8uA1 VAL 392 HA -0.29 0.05 0.43 -0.75 4.13 3.57 3m8uA1 VAL 392 HB -0.45 0.01 0.10 -0.04 2.12 1.75 3m8uA1 VAL 392 HG13 -1.25 0.02 -0.18 -0.04 0.97 -0.48 3m8uA1 VAL 392 HG23 -0.21 0.02 -0.03 -0.04 0.95 0.69 3m8uA1 GLN 393 H -0.27 0.61 -0.17 -0.55 8.47 8.09 3m8uA1 GLN 393 HA -0.18 0.04 0.34 -0.75 4.36 3.81 3m8uA1 GLN 393 HB2 -0.12 -0.03 0.04 -0.04 2.15 1.99 3m8uA1 GLN 393 HB3 -0.10 0.08 0.16 -0.04 2.02 2.11 3m8uA1 GLN 393 HG2 -0.01 0.03 -0.29 -0.04 2.40 2.09 3m8uA1 GLN 393 HG3 0.01 -0.01 -0.04 -0.04 2.39 2.31 3m8uA1 GLN 393 HE21 -0.01 -0.11 -0.02 -0.04 6.97 6.78 3m8uA1 GLN 393 HE22 0.02 0.15 -0.14 -0.04 7.69 7.68 3m8uA1 SER 394 H -0.08 0.43 -0.26 -0.55 8.46 8.01 3m8uA1 SER 394 HA 0.01 0.02 0.40 -0.75 4.49 4.18 3m8uA1 SER 394 HB2 -0.02 0.00 0.13 -0.04 3.95 4.02 3m8uA1 SER 394 HB3 -0.03 0.08 0.17 -0.04 3.93 4.11 3m8uA1 ASP 395 H -0.03 0.46 -0.12 -0.55 8.40 8.16 3m8uA1 ASP 395 HA 0.14 -0.00 0.47 -0.75 4.63 4.48 3m8uA1 ASP 395 HB2 0.03 0.05 0.15 -0.04 2.71 2.90 3m8uA1 ASP 395 HB3 0.25 0.25 -0.10 -0.04 2.70 3.06 3m8uA1 TRP 396 H 0.17 0.61 -0.12 -0.55 7.97 8.08 3m8uA1 TRP 396 HA 0.03 -0.00 0.40 -0.75 4.62 4.29 3m8uA1 TRP 396 HB2 0.02 0.08 0.10 -0.04 3.23 3.40 3m8uA1 TRP 396 HB3 -0.03 0.01 -0.01 -0.04 3.23 3.15 3m8uA1 TRP 396 HD1 0.09 -0.06 -0.20 -0.04 7.22 7.01 3m8uA1 TRP 396 HE1 0.16 0.24 0.01 -0.04 10.20 10.57 3m8uA1 TRP 396 HE3 0.11 0.05 -0.22 -0.04 7.59 7.49 3m8uA1 TRP 396 HZ2 0.33 -0.00 -0.13 -0.04 7.44 7.60 3m8uA1 TRP 396 HZ3 0.27 0.02 -0.18 -0.04 7.13 7.20 3m8uA1 TRP 396 HH2 0.30 -0.04 -0.12 -0.04 7.19 7.28 3m8uA1 GLU 397 H 0.17 0.46 -0.18 -0.55 8.60 8.51 3m8uA1 GLU 397 HA 0.07 0.05 0.27 -0.75 4.29 3.92 3m8uA1 GLU 397 HB2 0.06 0.17 0.18 -0.04 2.09 2.46 3m8uA1 GLU 397 HB3 0.04 -0.08 -0.00 -0.04 1.99 1.91 3m8uA1 GLU 397 HG2 0.05 -0.09 0.05 -0.04 2.34 2.30 3m8uA1 GLU 397 HG3 0.08 0.25 0.12 -0.04 2.34 2.75 3m8uA1 LYS 398 H 0.11 0.39 -0.35 -0.55 8.42 8.02 3m8uA1 LYS 398 HA 0.05 0.00 0.36 -0.75 4.32 3.97 3m8uA1 LYS 398 HB2 0.12 0.19 0.12 -0.04 1.87 2.25 3m8uA1 LYS 398 HB3 0.07 -0.09 0.12 -0.04 1.79 1.85 3m8uA1 LYS 398 HG2 0.09 0.31 0.16 -0.04 1.46 1.97 3m8uA1 LYS 398 HG3 0.10 -0.10 0.06 -0.04 1.46 1.49 3m8uA1 LYS 398 HD2 0.05 -0.03 0.04 -0.04 1.69 1.71 3m8uA1 LYS 398 HD3 0.05 -0.00 -0.04 -0.04 1.68 1.65 3m8uA1 LYS 398 HE2 0.06 -0.05 0.00 -0.04 2.99 2.96 3m8uA1 LYS 398 HE3 0.04 -0.03 -0.01 -0.04 2.99 2.95 3m8uA1 VAL 399 H 0.07 0.42 -0.43 -0.55 8.24 7.75 3m8uA1 VAL 399 HA 0.02 0.16 0.91 -0.75 4.13 4.47 3m8uA1 VAL 399 HB -0.00 -0.05 0.10 -0.04 2.12 2.13 3m8uA1 VAL 399 HG13 0.06 -0.00 -0.04 -0.04 0.97 0.95 3m8uA1 VAL 399 HG23 -0.01 0.01 -0.02 -0.04 0.95 0.89 3m8uA1 GLY 400 H 0.00 0.43 -0.23 -0.55 8.43 8.08 3m8uA1 GLY 400 HA2 -0.02 0.01 0.22 -0.51 4.01 3.71 3m8uA1 GLY 400 HA3 -0.04 0.13 0.39 -0.51 4.01 3.98 3m8uA1 VAL 401 H -0.08 0.48 -0.11 -0.55 8.24 7.97 3m8uA1 VAL 401 HA -0.46 0.21 0.94 -0.75 4.13 4.07 3m8uA1 VAL 401 HB -0.19 -0.02 0.02 -0.04 2.12 1.88 3m8uA1 VAL 401 HG13 -0.52 -0.02 -0.25 -0.04 0.97 0.14 3m8uA1 VAL 401 HG23 -0.85 0.01 -0.16 -0.04 0.95 -0.09 3m8uA1 LYS 402 H -0.10 0.51 0.30 -0.55 8.42 8.58 3m8uA1 LYS 402 HA 0.05 0.07 0.66 -0.75 4.32 4.36 3m8uA1 LYS 402 HB2 0.03 -0.03 0.06 -0.04 1.87 1.88 3m8uA1 LYS 402 HB3 0.03 -0.04 0.05 -0.04 1.79 1.79 3m8uA1 LYS 402 HG2 0.01 -0.01 -0.09 -0.04 1.46 1.33 3m8uA1 LYS 402 HG3 -0.01 0.16 -0.09 -0.04 1.46 1.48 3m8uA1 LYS 402 HD2 0.02 -0.04 -0.04 -0.04 1.69 1.60 3m8uA1 LYS 402 HD3 0.02 -0.05 -0.03 -0.04 1.68 1.58 3m8uA1 LYS 402 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 3m8uA1 LYS 402 HE3 0.01 0.13 -0.03 -0.04 2.99 3.06 3m8uA1 SER 403 H 0.08 0.23 0.20 -0.55 8.46 8.42 3m8uA1 SER 403 HA 0.14 0.38 0.94 -0.75 4.49 5.19 3m8uA1 SER 403 HB2 0.19 -0.05 -0.21 -0.04 3.95 3.84 3m8uA1 SER 403 HB3 0.29 0.06 -0.50 -0.04 3.93 3.74 3m8uA1 LYS 404 H 0.10 0.43 0.38 -0.55 8.42 8.77 3m8uA1 LYS 404 HA 0.01 0.13 0.87 -0.75 4.32 4.57 3m8uA1 LYS 404 HB2 0.03 -0.01 0.09 -0.04 1.87 1.93 3m8uA1 LYS 404 HB3 -0.02 0.08 0.06 -0.04 1.79 1.86 3m8uA1 LYS 404 HG2 0.04 -0.00 -0.12 -0.04 1.46 1.33 3m8uA1 LYS 404 HG3 0.01 0.01 -0.00 -0.04 1.46 1.44 3m8uA1 LYS 404 HD2 -0.01 -0.01 0.07 -0.04 1.69 1.69 3m8uA1 LYS 404 HD3 0.00 0.06 0.09 -0.04 1.68 1.79 3m8uA1 LYS 404 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 3m8uA1 LYS 404 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 3m8uA1 LEU 405 H -0.04 0.13 0.14 -0.55 8.37 8.06 3m8uA1 LEU 405 HA -0.04 0.29 0.95 -0.75 4.35 4.80 3m8uA1 LEU 405 HB2 -0.08 -0.02 0.10 -0.04 1.64 1.60 3m8uA1 LEU 405 HB3 -0.09 -0.03 0.03 -0.04 1.64 1.51 3m8uA1 LEU 405 HG -0.05 0.03 0.00 -0.04 1.64 1.58 3m8uA1 LEU 405 HD13 -0.08 -0.02 -0.06 -0.04 0.93 0.72 3m8uA1 LEU 405 HD23 -0.06 0.01 -0.17 -0.04 0.89 0.62 3m8uA1 VAL 406 H -0.14 0.61 0.36 -0.55 8.24 8.53 3m8uA1 VAL 406 HA -0.33 0.16 0.89 -0.75 4.13 4.10 3m8uA1 VAL 406 HB -0.61 -0.04 -0.04 -0.04 2.12 1.38 3m8uA1 VAL 406 HG13 -0.94 -0.00 -0.15 -0.04 0.97 -0.16 3m8uA1 VAL 406 HG23 -0.18 0.02 -0.24 -0.04 0.95 0.52 3m8uA1 SER 407 H -0.52 0.32 0.22 -0.55 8.46 7.93 3m8uA1 SER 407 HA -0.15 0.11 0.75 -0.75 4.49 4.44 3m8uA1 SER 407 HB2 -0.19 -0.04 -0.19 -0.04 3.95 3.48 3m8uA1 SER 407 HB3 -0.21 -0.02 -0.05 -0.04 3.93 3.61 3m8uA1 TYR 408 H 0.11 0.33 0.24 -0.55 8.29 8.42 3m8uA1 TYR 408 HA -0.04 0.14 0.57 -0.75 4.56 4.49 3m8uA1 TYR 408 HB2 0.14 -0.04 -0.12 -0.04 3.06 3.00 3m8uA1 TYR 408 HB3 0.02 -0.06 0.06 -0.04 2.98 2.97 3m8uA1 TYR 408 HD2 -0.09 -0.06 -0.12 -0.04 7.15 6.83 3m8uA1 TYR 408 HE2 -0.97 0.02 -0.11 -0.04 6.85 5.75 3m8uA1 GLU 409 H 0.14 0.17 0.14 -0.55 8.60 8.50 3m8uA1 GLU 409 HA 0.10 0.13 0.59 -0.75 4.29 4.36 3m8uA1 GLU 409 HB2 0.10 0.00 0.12 -0.04 2.09 2.27 3m8uA1 GLU 409 HB3 0.11 -0.05 0.11 -0.04 1.99 2.12 3m8uA1 GLU 409 HG2 0.05 0.04 0.08 -0.04 2.34 2.47 3m8uA1 GLU 409 HG3 0.05 0.02 0.10 -0.04 2.34 2.47 3m8uA1 TRP 410 H 0.29 0.17 0.18 -0.55 7.97 8.06 3m8uA1 TRP 410 HA 0.06 0.11 0.22 -0.75 4.62 4.25 3m8uA1 TRP 410 HB2 -0.02 0.04 0.14 -0.04 3.23 3.34 3m8uA1 TRP 410 HB3 0.01 -0.02 0.18 -0.04 3.23 3.36 3m8uA1 TRP 410 HD1 0.01 0.01 -0.04 -0.04 7.22 7.15 3m8uA1 TRP 410 HE1 -0.00 -0.07 -0.04 -0.04 10.20 10.05 3m8uA1 TRP 410 HE3 -0.01 0.00 0.08 -0.04 7.59 7.62 3m8uA1 TRP 410 HZ2 0.04 -0.00 0.02 -0.04 7.44 7.46 3m8uA1 TRP 410 HZ3 0.14 0.05 0.04 -0.04 7.13 7.32 3m8uA1 TRP 410 HH2 0.15 0.06 0.04 -0.04 7.19 7.39 3m8uA1 GLY 411 H 0.11 0.11 -0.02 -0.55 8.43 8.08 3m8uA1 GLY 411 HA2 -0.37 0.07 0.43 -0.51 4.01 3.63 3m8uA1 GLY 411 HA3 -0.07 0.10 0.31 -0.51 4.01 3.84 3m8uA1 ASP 412 H 0.01 0.08 -0.24 -0.55 8.40 7.71 3m8uA1 ASP 412 HA -0.08 0.10 0.39 -0.75 4.63 4.29 3m8uA1 ASP 412 HB2 0.02 -0.04 0.07 -0.04 2.71 2.73 3m8uA1 ASP 412 HB3 0.09 0.05 0.05 -0.04 2.70 2.86 3m8uA1 TYR 413 H 0.14 0.59 -0.22 -0.55 8.29 8.25 3m8uA1 TYR 413 HA 0.14 0.03 0.30 -0.75 4.56 4.28 3m8uA1 TYR 413 HB2 0.17 0.08 -0.10 -0.04 3.06 3.17 3m8uA1 TYR 413 HB3 -0.01 0.09 0.08 -0.04 2.98 3.09 3m8uA1 TYR 413 HD2 0.17 -0.05 -0.05 -0.04 7.15 7.19 3m8uA1 TYR 413 HE2 0.19 -0.01 -0.09 -0.04 6.85 6.89 3m8uA1 ILE 414 H -0.29 0.44 -0.14 -0.55 8.25 7.71 3m8uA1 ILE 414 HA -0.45 0.05 0.44 -0.75 4.18 3.46 3m8uA1 ILE 414 HB -0.55 0.06 0.15 -0.04 1.89 1.50 3m8uA1 ILE 414 HG12 -1.29 0.06 0.08 -0.04 1.49 0.30 3m8uA1 ILE 414 HG13 -1.19 -0.07 0.03 -0.04 1.21 -0.07 3m8uA1 ILE 414 HG23 -0.26 0.01 -0.09 -0.04 0.93 0.55 3m8uA1 ILE 414 HD13 -0.15 0.00 -0.02 -0.04 0.88 0.68 3m8uA1 LYS 415 H -0.22 0.48 -0.07 -0.55 8.42 8.06 3m8uA1 LYS 415 HA -0.16 0.08 0.42 -0.75 4.32 3.90 3m8uA1 LYS 415 HB2 -0.12 -0.01 0.12 -0.04 1.87 1.82 3m8uA1 LYS 415 HB3 -0.13 -0.01 0.19 -0.04 1.79 1.80 3m8uA1 LYS 415 HG2 -0.10 0.03 -0.33 -0.04 1.46 1.01 3m8uA1 LYS 415 HG3 -0.09 0.03 -0.00 -0.04 1.46 1.36 3m8uA1 LYS 415 HD2 -0.08 -0.06 -0.02 -0.04 1.69 1.49 3m8uA1 LYS 415 HD3 -0.06 0.02 -0.05 -0.04 1.68 1.55 3m8uA1 LYS 415 HE2 -0.07 -0.03 -0.01 -0.04 2.99 2.84 3m8uA1 LYS 415 HE3 -0.05 -0.02 -0.02 -0.04 2.99 2.86 3m8uA1 ARG 416 H -0.16 0.61 -0.12 -0.55 8.46 8.24 3m8uA1 ARG 416 HA -0.11 0.06 0.41 -0.75 4.34 3.96 3m8uA1 ARG 416 HB2 0.00 0.07 0.06 -0.04 1.90 2.00 3m8uA1 ARG 416 HB3 0.12 -0.04 -0.04 -0.04 1.80 1.80 3m8uA1 ARG 416 HG2 -0.15 -0.00 0.00 -0.04 1.67 1.48 3m8uA1 ARG 416 HG3 -0.22 0.10 0.08 -0.04 1.67 1.59 3m8uA1 ARG 416 HD2 -1.29 -0.06 -0.14 -0.04 3.22 1.70 3m8uA1 ARG 416 HD3 -0.68 0.01 -0.07 -0.04 3.22 2.44 3m8uA1 THR 417 H -0.31 0.41 -0.31 -0.55 8.28 7.52 3m8uA1 THR 417 HA -0.66 -0.10 0.35 -0.75 4.39 3.23 3m8uA1 THR 417 HB -0.72 0.10 0.17 -0.04 4.32 3.83 3m8uA1 THR 417 HG23 -1.17 -0.01 -0.19 -0.04 1.22 -0.20 3m8uA1 LYS 418 H -0.32 0.59 -0.15 -0.55 8.42 7.99 3m8uA1 LYS 418 HA -0.14 -0.04 0.26 -0.75 4.32 3.64 3m8uA1 LYS 418 HB2 -0.14 0.06 0.16 -0.04 1.87 1.90 3m8uA1 LYS 418 HB3 -0.07 0.17 0.00 -0.04 1.79 1.85 3m8uA1 LYS 418 HG2 0.05 0.16 -0.12 -0.04 1.46 1.51 3m8uA1 LYS 418 HG3 -0.22 -0.09 0.01 -0.04 1.46 1.12 3m8uA1 LYS 418 HD2 -0.04 -0.15 -0.02 -0.04 1.69 1.44 3m8uA1 LYS 418 HD3 -0.12 -0.07 -0.09 -0.04 1.68 1.35 3m8uA1 LYS 418 HE2 -0.04 0.10 0.07 -0.04 2.99 3.08 3m8uA1 LYS 418 HE3 -0.00 0.08 0.13 -0.04 2.99 3.15 3m8uA1 ALA 419 H -0.16 0.32 -0.34 -0.55 8.40 7.67 3m8uA1 ALA 419 HA -0.07 0.06 0.50 -0.75 4.34 4.08 3m8uA1 ALA 419 HB3 -0.07 -0.01 0.10 -0.04 1.41 1.39 3m8uA1 GLY 420 H -0.20 0.36 -0.48 -0.55 8.43 7.57 3m8uA1 GLY 420 HA2 -0.16 0.05 0.25 -0.51 4.01 3.64 3m8uA1 GLY 420 HA3 -0.08 0.11 0.52 -0.51 4.01 4.05 3m8uA1 GLU 421 H -0.20 0.39 -0.02 -0.55 8.60 8.23 3m8uA1 GLU 421 HA -0.00 0.12 0.39 -0.75 4.29 4.04 3m8uA1 GLU 421 HB2 0.05 -0.08 -0.10 -0.04 2.09 1.92 3m8uA1 GLU 421 HB3 0.26 -0.05 0.00 -0.04 1.99 2.16 3m8uA1 GLU 421 HG2 0.02 0.05 -0.08 -0.04 2.34 2.29 3m8uA1 GLU 421 HG3 -0.04 0.11 -0.01 -0.04 2.34 2.35 3m8uA1 LEU 422 H -0.67 0.04 -0.31 -0.55 8.37 6.89 3m8uA1 LEU 422 HA -1.74 -0.06 0.24 -0.75 4.35 2.04 3m8uA1 LEU 422 HB2 -1.19 -0.10 -0.17 -0.04 1.64 0.14 3m8uA1 LEU 422 HB3 -1.23 -0.06 -0.06 -0.04 1.64 0.26 3m8uA1 LEU 422 HG -0.35 0.09 -0.75 -0.04 1.64 0.60 3m8uA1 LEU 422 HD13 -0.23 -0.03 -0.35 -0.04 0.93 0.27 3m8uA1 LEU 422 HD23 -0.33 0.06 -0.12 -0.04 0.89 0.46 3m8uA1 THR 423 H -0.24 -0.01 0.13 -0.55 8.28 7.62 3m8uA1 THR 423 HA -0.03 0.25 0.87 -0.75 4.39 4.73 3m8uA1 THR 423 HB 0.31 0.03 0.13 -0.04 4.32 4.76 3m8uA1 THR 423 HG23 0.30 0.02 0.06 -0.04 1.22 1.56 3m8uA1 ALA 424 H 0.04 0.26 0.31 -0.55 8.40 8.46 3m8uA1 ALA 424 HA -0.14 0.44 0.69 -0.75 4.34 4.59 3m8uA1 ALA 424 HB3 0.13 0.01 0.03 -0.04 1.41 1.54 3m8uA1 GLY 425 H -0.03 0.46 0.30 -0.55 8.43 8.61 3m8uA1 GLY 425 HA2 0.04 0.14 0.81 -0.51 4.01 4.49 3m8uA1 GLY 425 HA3 -0.00 0.01 0.30 -0.51 4.01 3.80 3m8uA1 THR 426 H -0.23 0.52 0.31 -0.55 8.28 8.34 3m8uA1 THR 426 HA -0.33 0.29 0.89 -0.75 4.39 4.49 3m8uA1 THR 426 HB -0.22 -0.03 0.11 -0.04 4.32 4.13 3m8uA1 THR 426 HG23 -0.17 0.04 0.06 -0.04 1.22 1.11 3m8uA1 TYR 427 H -0.56 0.69 0.45 -0.55 8.29 8.32 3m8uA1 TYR 427 HA -0.06 0.07 0.65 -0.75 4.56 4.46 3m8uA1 TYR 427 HB2 -1.22 0.02 -0.05 -0.04 3.06 1.78 3m8uA1 TYR 427 HB3 0.00 -0.03 0.16 -0.04 2.98 3.07 3m8uA1 TYR 427 HD2 -0.09 -0.02 -0.13 -0.04 7.15 6.88 3m8uA1 TYR 427 HE2 -0.39 0.00 -0.16 -0.04 6.85 6.26 3m8uA1 GLY 428 H 0.21 0.32 0.26 -0.55 8.43 8.67 3m8uA1 GLY 428 HA2 0.23 0.31 0.82 -0.51 4.01 4.86 3m8uA1 GLY 428 HA3 0.13 -0.12 0.37 -0.51 4.01 3.87 3m8uA1 TRP 429 H 0.42 0.53 0.34 -0.55 7.97 8.71 3m8uA1 TRP 429 HA 0.07 0.07 0.87 -0.75 4.62 4.87 3m8uA1 TRP 429 HB2 0.13 0.06 -0.16 -0.04 3.23 3.21 3m8uA1 TRP 429 HB3 0.18 0.02 0.06 -0.04 3.23 3.45 3m8uA1 TRP 429 HD1 -0.75 -0.07 -0.32 -0.04 7.22 6.05 3m8uA1 TRP 429 HE1 -0.72 0.01 -0.08 -0.04 10.20 9.37 3m8uA1 TRP 429 HE3 -0.08 0.02 0.07 -0.04 7.59 7.56 3m8uA1 TRP 429 HZ2 -0.05 -0.00 0.07 -0.04 7.44 7.41 3m8uA1 TRP 429 HZ3 -0.26 -0.00 0.02 -0.04 7.13 6.85 3m8uA1 TRP 429 HH2 -0.36 -0.05 -0.00 -0.04 7.19 6.74 3m8uA1 SER 430 H -0.58 0.16 0.20 -0.55 8.46 7.69 3m8uA1 SER 430 HA -0.01 0.29 1.04 -0.75 4.49 5.05 3m8uA1 SER 430 HB2 -0.29 -0.13 0.14 -0.04 3.95 3.63 3m8uA1 SER 430 HB3 -0.13 0.26 0.09 -0.04 3.93 4.10 3m8uA1 GLY 431 H 0.04 0.54 0.23 -0.55 8.43 8.69 3m8uA1 GLY 431 HA2 -0.38 0.11 0.48 -0.51 4.01 3.71 3m8uA1 GLY 431 HA3 -0.03 -0.03 0.25 -0.51 4.01 3.70 3m8uA1 ASP 432 H -0.15 0.04 0.17 -0.55 8.40 7.91 3m8uA1 ASP 432 HA -0.67 0.23 0.82 -0.75 4.63 4.26 3m8uA1 ASP 432 HB2 -0.07 0.02 0.04 -0.04 2.71 2.65 3m8uA1 ASP 432 HB3 -0.18 -0.03 0.06 -0.04 2.70 2.51 3m8uA1 ASN 433 H -0.19 -0.12 0.10 -0.55 8.53 7.78 3m8uA1 ASN 433 HA -0.24 0.36 0.83 -0.75 4.76 4.95 3m8uA1 ASN 433 HB2 0.22 0.05 -0.13 -0.04 2.88 2.98 3m8uA1 ASN 433 HB3 0.02 0.06 -0.26 -0.04 2.79 2.57 3m8uA1 ASN 433 HD21 0.13 -0.05 -0.08 -0.04 7.03 6.99 3m8uA1 ASN 433 HD22 0.11 0.09 -0.11 -0.04 7.74 7.78 3m8uA1 GLY 434 H 0.06 -0.03 -0.05 -0.55 8.43 7.87 3m8uA1 GLY 434 HA2 0.32 0.06 0.21 -0.51 4.01 4.09 3m8uA1 GLY 434 HA3 0.32 0.23 0.44 -0.51 4.01 4.48 3m8uA1 ASP 435 H 0.17 -0.06 -0.28 -0.55 8.40 7.68 3m8uA1 ASP 435 HA 0.14 0.31 0.72 -0.75 4.63 5.05 3m8uA1 ASP 435 HB2 0.27 0.17 -0.13 -0.04 2.71 2.98 3m8uA1 ASP 435 HB3 0.16 -0.15 -0.04 -0.04 2.70 2.62 3m8uA1 PRO 436 HA -0.19 0.12 0.30 -0.51 4.44 4.16 3m8uA1 PRO 436 HB2 -1.09 -0.03 -0.07 -0.04 2.28 1.06 3m8uA1 PRO 436 HB3 -0.66 0.17 0.03 -0.04 2.02 1.52 3m8uA1 PRO 436 HG2 -1.26 -0.04 -0.00 -0.04 2.03 0.69 3m8uA1 PRO 436 HG3 -1.76 0.26 -0.00 -0.04 2.03 0.48 3m8uA1 PRO 436 HD2 -0.70 0.08 0.19 -0.04 3.68 3.21 3m8uA1 PRO 436 HD3 -1.36 0.26 0.15 -0.04 3.65 2.67 3m8uA1 ASP 437 H -0.17 0.16 -0.34 -0.55 8.40 7.50 3m8uA1 ASP 437 HA -0.09 0.04 0.39 -0.75 4.63 4.22 3m8uA1 ASP 437 HB2 0.17 0.05 0.02 -0.04 2.71 2.90 3m8uA1 ASP 437 HB3 0.11 -0.01 -0.04 -0.04 2.70 2.72 3m8uA1 ASN 438 H 0.09 0.28 -0.41 -0.55 8.53 7.94 3m8uA1 ASN 438 HA 0.11 0.15 0.35 -0.75 4.76 4.62 3m8uA1 ASN 438 HB2 0.12 0.02 0.01 -0.04 2.88 2.99 3m8uA1 ASN 438 HB3 0.14 0.04 0.07 -0.04 2.79 2.99 3m8uA1 ASN 438 HD21 0.40 0.02 0.03 -0.04 7.03 7.44 3m8uA1 ASN 438 HD22 0.21 0.08 0.01 -0.04 7.74 8.00 3m8uA1 PHE 439 H 0.25 0.24 -0.49 -0.55 8.34 7.79 3m8uA1 PHE 439 HA -0.10 0.17 0.72 -0.75 4.62 4.67 3m8uA1 PHE 439 HB2 -0.07 0.06 0.10 -0.04 3.15 3.20 3m8uA1 PHE 439 HB3 -0.03 0.03 -0.15 -0.04 3.06 2.86 3m8uA1 PHE 439 HD2 0.14 0.03 -0.14 -0.04 7.28 7.27 3m8uA1 PHE 439 HE2 0.24 -0.02 -0.16 -0.04 7.38 7.41 3m8uA1 PHE 439 HZ 0.17 0.10 -0.28 -0.04 7.32 7.27 3m8uA1 LEU 440 H 0.02 0.45 0.07 -0.55 8.37 8.37 3m8uA1 LEU 440 HA 0.17 0.05 0.03 -0.75 4.35 3.85 3m8uA1 LEU 440 HB2 0.00 -0.01 0.05 -0.04 1.64 1.64 3m8uA1 LEU 440 HB3 0.06 -0.02 -0.05 -0.04 1.64 1.59 3m8uA1 LEU 440 HG -0.13 0.12 0.01 -0.04 1.64 1.60 3m8uA1 LEU 440 HD13 -0.02 -0.01 -0.08 -0.04 0.93 0.78 3m8uA1 LEU 440 HD23 -0.02 -0.00 -0.16 -0.04 0.89 0.66 3m8uA1 SER 441 H 0.00 0.61 -0.02 -0.55 8.46 8.51 3m8uA1 SER 441 HA 0.03 -0.08 0.42 -0.75 4.49 4.12 3m8uA1 SER 441 HB2 0.04 0.21 0.09 -0.04 3.95 4.25 3m8uA1 SER 441 HB3 0.04 0.04 -0.07 -0.04 3.93 3.90 3m8uA1 PRO 442 HA -0.20 0.11 0.42 -0.51 4.44 4.26 3m8uA1 PRO 442 HB2 -1.00 0.10 -0.07 -0.04 2.28 1.27 3m8uA1 PRO 442 HB3 -0.40 -0.03 0.02 -0.04 2.02 1.57 3m8uA1 PRO 442 HG2 0.05 0.14 -0.00 -0.04 2.03 2.18 3m8uA1 PRO 442 HG3 0.03 0.07 -0.06 -0.04 2.03 2.02 3m8uA1 PRO 442 HD2 -0.15 0.07 -0.43 -0.04 3.68 3.13 3m8uA1 PRO 442 HD3 -0.01 0.08 0.04 -0.04 3.65 3.72 3m8uA1 LEU 443 H -0.49 0.37 -0.46 -0.55 8.37 7.24 3m8uA1 LEU 443 HA -0.66 0.20 0.27 -0.75 4.35 3.41 3m8uA1 LEU 443 HB2 -0.95 0.05 -0.07 -0.04 1.64 0.63 3m8uA1 LEU 443 HB3 -1.20 -0.08 -0.06 -0.04 1.64 0.27 3m8uA1 LEU 443 HG -1.22 0.02 -0.06 -0.04 1.64 0.33 3m8uA1 LEU 443 HD13 -0.35 -0.04 -0.12 -0.04 0.93 0.38 3m8uA1 LEU 443 HD23 -0.68 0.01 -0.08 -0.04 0.89 0.10 3m8uA1 PHE 444 H -0.18 0.32 -0.12 -0.55 8.34 7.81 3m8uA1 PHE 444 HA -0.04 0.16 0.81 -0.75 4.62 4.80 3m8uA1 PHE 444 HB2 -0.13 0.09 -0.01 -0.04 3.15 3.06 3m8uA1 PHE 444 HB3 0.03 -0.08 0.01 -0.04 3.06 2.99 3m8uA1 PHE 444 HD2 -0.43 0.00 -0.09 -0.04 7.28 6.72 3m8uA1 PHE 444 HE2 -1.34 -0.01 -0.17 -0.04 7.38 5.81 3m8uA1 PHE 444 HZ -2.69 -0.01 -0.16 -0.04 7.32 4.42 3m8uA1 GLY 445 H -0.01 0.44 0.08 -0.55 8.43 8.39 3m8uA1 GLY 445 HA2 0.05 -0.07 0.49 -0.51 4.01 3.97 3m8uA1 GLY 445 HA3 0.04 0.15 0.34 -0.51 4.01 4.04 3m8uA1 SER 446 H 0.00 0.00 0.20 -0.55 8.46 8.11 3m8uA1 SER 446 H 0.00 0.00 0.20 -0.55 8.46 8.11 3m8uA1 SER 446 HA -0.01 0.00 0.34 -0.75 4.49 4.07 3m8uA1 SER 446 HA -0.01 0.00 0.34 -0.75 4.49 4.07 3m8uA1 SER 446 HB2 -0.01 0.00 0.10 -0.04 3.95 4.00 3m8uA1 SER 446 HB2 -0.01 0.00 0.10 -0.04 3.95 4.00 3m8uA1 SER 446 HB3 -0.02 0.00 -0.00 -0.04 3.93 3.86 3m8uA1 SER 446 HB3 -0.02 0.00 -0.00 -0.04 3.93 3.86 3m8uA1 GLU 447 H 0.04 -0.04 -0.25 -0.55 8.60 7.80 3m8uA1 GLU 447 HA 0.02 0.15 0.33 -0.75 4.29 4.04 3m8uA1 GLU 447 HB2 0.04 0.03 -0.09 -0.04 2.09 2.02 3m8uA1 GLU 447 HB3 0.03 0.10 0.06 -0.04 1.99 2.14 3m8uA1 GLU 447 HG2 0.06 0.10 -0.01 -0.04 2.34 2.44 3m8uA1 GLU 447 HG3 0.06 -0.04 -0.01 -0.04 2.34 2.32 3m8uA1 ASN 448 H -0.00 0.34 -0.59 -0.55 8.53 7.73 3m8uA1 ASN 448 HA -0.02 0.24 0.74 -0.75 4.76 4.97 3m8uA1 ASN 448 HB2 -0.07 0.15 0.03 -0.04 2.88 2.95 3m8uA1 ASN 448 HB3 -0.10 -0.27 0.22 -0.04 2.79 2.60 3m8uA1 ASN 448 HD21 -0.02 0.27 -0.08 -0.04 7.03 7.16 3m8uA1 ASN 448 HD22 -0.07 0.24 -0.11 -0.04 7.74 7.76 3m8uA1 VAL 449 H -0.00 0.37 -0.23 -0.55 8.24 7.82 3m8uA1 VAL 449 HA -0.00 0.11 0.67 -0.75 4.13 4.15 3m8uA1 VAL 449 HB 0.00 0.05 0.07 -0.04 2.12 2.20 3m8uA1 VAL 449 HG13 0.00 0.02 -0.10 -0.04 0.97 0.86 3m8uA1 VAL 449 HG23 0.01 -0.03 -0.12 -0.04 0.95 0.78 3m8uA1 GLY 450 H -0.00 0.20 0.10 -0.55 8.43 8.18 3m8uA1 GLY 450 HA2 -0.02 0.35 0.39 -0.51 4.01 4.21 3m8uA1 GLY 450 HA3 -0.01 0.12 0.65 -0.51 4.01 4.26 3m8uA1 ASN 451 H -0.01 0.38 -0.53 -0.55 8.53 7.83 3m8uA1 ASN 451 HA 0.00 0.18 0.85 -0.75 4.76 5.03 3m8uA1 ASN 451 HB2 -0.03 -0.07 0.20 -0.04 2.88 2.93 3m8uA1 ASN 451 HB3 -0.02 -0.06 0.02 -0.04 2.79 2.69 3m8uA1 ASN 451 HD21 0.03 0.03 -0.10 -0.04 7.03 6.94 3m8uA1 ASN 451 HD22 0.00 -0.05 -0.12 -0.04 7.74 7.53 3m8uA1 SER 452 H -0.10 0.24 0.24 -0.55 8.46 8.29 3m8uA1 SER 452 HA -0.25 0.13 0.79 -0.75 4.49 4.40 3m8uA1 SER 452 HB2 -0.47 -0.06 0.04 -0.04 3.95 3.42 3m8uA1 SER 452 HB3 -0.15 -0.06 -0.03 -0.04 3.93 3.64 3m8uA1 ASN 453 H -0.13 0.37 0.04 -0.55 8.53 8.26 3m8uA1 ASN 453 HA -0.28 0.25 0.76 -0.75 4.76 4.73 3m8uA1 ASN 453 HB2 -0.13 0.08 -0.31 -0.04 2.88 2.48 3m8uA1 ASN 453 HB3 -0.05 -0.02 -0.42 -0.04 2.79 2.25 3m8uA1 ASN 453 HD21 0.16 0.26 -0.20 -0.04 7.03 7.21 3m8uA1 ASN 453 HD22 0.02 0.27 -0.53 -0.04 7.74 7.46 3m8uA1 TYR 454 H -0.31 0.28 -0.03 -0.55 8.29 7.69 3m8uA1 TYR 454 HA -0.20 0.15 0.15 -0.75 4.56 3.91 3m8uA1 TYR 454 HB2 -0.32 -0.04 -0.05 -0.04 3.06 2.60 3m8uA1 TYR 454 HB3 -0.52 0.02 -0.11 -0.04 2.98 2.34 3m8uA1 TYR 454 HD2 -0.71 -0.02 -0.27 -0.04 7.15 6.11 3m8uA1 TYR 454 HE2 -0.11 0.09 -0.01 -0.04 6.85 6.78 3m8uA1 ALA 455 H 0.17 0.07 -0.22 -0.55 8.40 7.87 3m8uA1 ALA 455 HA 0.14 0.25 0.39 -0.75 4.34 4.36 3m8uA1 ALA 455 HB3 0.37 -0.01 0.11 -0.04 1.41 1.84 3m8uA1 ARG 456 H 0.08 0.32 -0.64 -0.55 8.46 7.67 3m8uA1 ARG 456 HA 0.05 0.03 0.21 -0.75 4.34 3.88 3m8uA1 ARG 456 HB2 0.07 0.03 0.00 -0.04 1.90 1.96 3m8uA1 ARG 456 HB3 0.03 -0.02 0.10 -0.04 1.80 1.87 3m8uA1 ARG 456 HG2 0.00 0.00 -0.06 -0.04 1.67 1.58 3m8uA1 ARG 456 HG3 0.01 0.14 -0.35 -0.04 1.67 1.42 3m8uA1 ARG 456 HD2 -0.05 0.04 -0.04 -0.04 3.22 3.13 3m8uA1 ARG 456 HD3 0.00 -0.07 -0.07 -0.04 3.22 3.04 3m8uA1 PHE 457 H 0.25 0.01 -0.33 -0.55 8.34 7.72 3m8uA1 PHE 457 HA 0.06 0.14 0.32 -0.75 4.62 4.38 3m8uA1 PHE 457 HB2 0.14 0.04 -0.04 -0.04 3.15 3.24 3m8uA1 PHE 457 HB3 0.11 -0.01 0.07 -0.04 3.06 3.19 3m8uA1 PHE 457 HD2 0.06 0.09 -0.04 -0.04 7.28 7.35 3m8uA1 PHE 457 HE2 -0.07 0.00 -0.07 -0.04 7.38 7.21 3m8uA1 PHE 457 HZ -0.07 -0.02 -0.08 -0.04 7.32 7.10 3m8uA1 LYS 458 H -0.27 0.33 0.14 -0.55 8.42 8.07 3m8uA1 LYS 458 HA -0.20 -0.08 0.86 -0.75 4.32 4.15 3m8uA1 LYS 458 HB2 -0.11 0.10 0.17 -0.04 1.87 1.99 3m8uA1 LYS 458 HB3 -0.11 -0.09 0.02 -0.04 1.79 1.57 3m8uA1 LYS 458 HG2 -0.04 -0.12 -0.12 -0.04 1.46 1.14 3m8uA1 LYS 458 HG3 -0.03 0.22 -0.31 -0.04 1.46 1.29 3m8uA1 LYS 458 HD2 -0.03 0.05 -0.01 -0.04 1.69 1.65 3m8uA1 LYS 458 HD3 -0.03 -0.09 -0.03 -0.04 1.68 1.49 3m8uA1 LYS 458 HE2 -0.01 0.04 -0.02 -0.04 2.99 2.96 3m8uA1 LYS 458 HE3 -0.01 0.08 -0.05 -0.04 2.99 2.97 3m8uA1 ASN 459 H -0.32 0.11 0.01 -0.55 8.53 7.78 3m8uA1 ASN 459 HA -0.28 0.34 0.94 -0.75 4.76 5.01 3m8uA1 ASN 459 HB2 -0.99 0.18 -0.15 -0.04 2.88 1.89 3m8uA1 ASN 459 HB3 -0.31 -0.10 0.13 -0.04 2.79 2.48 3m8uA1 ASN 459 HD21 -0.01 0.03 0.01 -0.04 7.03 7.01 3m8uA1 ASN 459 HD22 -0.11 0.15 -0.00 -0.04 7.74 7.73 3m8uA1 PRO 460 HA -0.11 0.03 0.37 -0.51 4.44 4.23 3m8uA1 PRO 460 HB2 -0.06 0.05 0.04 -0.04 2.28 2.26 3m8uA1 PRO 460 HB3 -0.06 0.08 0.08 -0.04 2.02 2.07 3m8uA1 PRO 460 HG2 -0.06 0.13 0.08 -0.04 2.03 2.13 3m8uA1 PRO 460 HG3 -0.07 0.06 0.04 -0.04 2.03 2.02 3m8uA1 PRO 460 HD2 -0.11 0.15 0.23 -0.04 3.68 3.92 3m8uA1 PRO 460 HD3 -0.13 0.28 0.01 -0.04 3.65 3.76 3m8uA1 GLU 461 H -0.08 0.19 -0.18 -0.55 8.60 7.99 3m8uA1 GLU 461 HA -0.05 0.12 0.47 -0.75 4.29 4.07 3m8uA1 GLU 461 HB2 -0.04 0.08 0.08 -0.04 2.09 2.17 3m8uA1 GLU 461 HB3 -0.04 -0.00 0.05 -0.04 1.99 1.96 3m8uA1 GLU 461 HG2 -0.03 -0.04 -0.27 -0.04 2.34 1.96 3m8uA1 GLU 461 HG3 -0.03 0.01 0.03 -0.04 2.34 2.30 3m8uA1 LEU 462 H -0.07 0.16 -0.20 -0.55 8.37 7.72 3m8uA1 LEU 462 HA -0.03 0.04 0.48 -0.75 4.35 4.09 3m8uA1 LEU 462 HB2 0.03 0.04 0.06 -0.04 1.64 1.73 3m8uA1 LEU 462 HB3 -0.02 0.12 0.13 -0.04 1.64 1.83 3m8uA1 LEU 462 HG 0.03 -0.07 -0.32 -0.04 1.64 1.23 3m8uA1 LEU 462 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 3m8uA1 LEU 462 HD23 0.14 0.04 -0.10 -0.04 0.89 0.93 3m8uA1 ASP 463 H -0.12 0.56 -0.02 -0.55 8.40 8.27 3m8uA1 ASP 463 HA -0.20 -0.05 0.37 -0.75 4.63 3.99 3m8uA1 ASP 463 HB2 -0.19 0.15 0.16 -0.04 2.71 2.79 3m8uA1 ASP 463 HB3 -0.46 0.05 -0.01 -0.04 2.70 2.25 3m8uA1 ALA 464 H -0.15 0.55 -0.26 -0.55 8.40 8.00 3m8uA1 ALA 464 HA -0.13 0.04 0.46 -0.75 4.34 3.96 3m8uA1 ALA 464 HB3 -0.06 0.04 0.10 -0.04 1.41 1.46 3m8uA1 LEU 465 H -0.06 0.46 -0.12 -0.55 8.37 8.11 3m8uA1 LEU 465 HA -0.03 0.01 0.46 -0.75 4.35 4.04 3m8uA1 LEU 465 HB2 -0.02 0.13 0.19 -0.04 1.64 1.90 3m8uA1 LEU 465 HB3 -0.03 -0.10 -0.01 -0.04 1.64 1.45 3m8uA1 LEU 465 HG -0.04 0.26 0.11 -0.04 1.64 1.93 3m8uA1 LEU 465 HD13 -0.03 -0.03 -0.08 -0.04 0.93 0.75 3m8uA1 LEU 465 HD23 -0.03 -0.02 0.02 -0.04 0.89 0.81 3m8uA1 LEU 466 H -0.01 0.63 -0.11 -0.55 8.37 8.33 3m8uA1 LEU 466 HA 0.17 -0.05 0.30 -0.75 4.35 4.02 3m8uA1 LEU 466 HB2 0.09 0.09 0.06 -0.04 1.64 1.84 3m8uA1 LEU 466 HB3 0.18 -0.05 -0.02 -0.04 1.64 1.71 3m8uA1 LEU 466 HG 0.05 0.22 -0.06 -0.04 1.64 1.81 3m8uA1 LEU 466 HD13 0.09 -0.03 -0.26 -0.04 0.93 0.69 3m8uA1 LEU 466 HD23 0.19 -0.03 -0.11 -0.04 0.89 0.89 3m8uA1 HIS 467 H 0.07 0.56 -0.18 -0.55 8.41 8.31 3m8uA1 HIS 467 HA 0.05 0.02 0.41 -0.75 4.63 4.36 3m8uA1 HIS 467 HB2 0.01 0.07 0.17 -0.04 3.26 3.48 3m8uA1 HIS 467 HB3 0.02 -0.00 0.01 -0.04 3.20 3.18 3m8uA1 HIS 467 HD2 0.04 -0.13 -0.11 -0.04 6.97 6.72 3m8uA1 HIS 467 HE1 0.00 -0.00 -0.04 -0.04 7.75 7.67 3m8uA1 LYS 468 H 0.08 0.54 -0.14 -0.55 8.42 8.34 3m8uA1 LYS 468 HA 0.05 0.06 0.44 -0.75 4.32 4.11 3m8uA1 LYS 468 HB2 0.02 0.05 0.12 -0.04 1.87 2.02 3m8uA1 LYS 468 HB3 -0.00 0.06 0.17 -0.04 1.79 1.99 3m8uA1 LYS 468 HG2 -0.00 -0.07 -0.24 -0.04 1.46 1.11 3m8uA1 LYS 468 HG3 0.01 -0.00 0.02 -0.04 1.46 1.45 3m8uA1 LYS 468 HD2 -0.00 0.04 -0.01 -0.04 1.69 1.68 3m8uA1 LYS 468 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.58 3m8uA1 LYS 468 HE2 -0.01 -0.07 -0.05 -0.04 2.99 2.82 3m8uA1 LYS 468 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 3m8uA1 ALA 469 H 0.01 0.55 -0.11 -0.55 8.40 8.30 3m8uA1 ALA 469 HA -0.04 -0.03 0.33 -0.75 4.34 3.84 3m8uA1 ALA 469 HB3 -0.32 -0.01 0.08 -0.04 1.41 1.12 3m8uA1 VAL 470 H 0.13 0.50 -0.25 -0.55 8.24 8.07 3m8uA1 VAL 470 HA 0.24 -0.07 0.21 -0.75 4.13 3.75 3m8uA1 VAL 470 HB 0.18 0.11 0.12 -0.04 2.12 2.49 3m8uA1 VAL 470 HG13 0.08 0.09 -0.08 -0.04 0.97 1.02 3m8uA1 VAL 470 HG23 0.17 -0.07 0.05 -0.04 0.95 1.06 3m8uA1 GLY 471 H 0.08 0.33 -0.51 -0.55 8.43 7.78 3m8uA1 GLY 471 HA2 0.09 -0.05 0.36 -0.51 4.01 3.90 3m8uA1 GLY 471 HA3 0.06 0.07 0.19 -0.51 4.01 3.82 3m8uA1 LEU 472 H 0.09 0.34 -0.17 -0.55 8.37 8.08 3m8uA1 LEU 472 HA 0.05 0.07 0.46 -0.75 4.35 4.16 3m8uA1 LEU 472 HB2 0.07 0.04 0.05 -0.04 1.64 1.76 3m8uA1 LEU 472 HB3 0.04 -0.19 0.07 -0.04 1.64 1.52 3m8uA1 LEU 472 HG 0.04 0.33 0.12 -0.04 1.64 2.09 3m8uA1 LEU 472 HD13 0.00 -0.05 -0.11 -0.04 0.93 0.74 3m8uA1 LEU 472 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 3m8uA1 SER 473 H 0.04 0.12 0.19 -0.55 8.46 8.27 3m8uA1 SER 473 HA 0.06 0.21 0.76 -0.75 4.49 4.76 3m8uA1 SER 473 HB2 0.03 0.02 0.12 -0.04 3.95 4.08 3m8uA1 SER 473 HB3 0.04 0.09 0.08 -0.04 3.93 4.09 3m8uA1 ASP 474 H 0.02 0.05 -0.00 -0.55 8.40 7.93 3m8uA1 ASP 474 HA -0.01 0.17 0.68 -0.75 4.63 4.71 3m8uA1 ASP 474 HB2 0.00 0.12 0.12 -0.04 2.71 2.92 3m8uA1 ASP 474 HB3 0.01 -0.04 0.20 -0.04 2.70 2.83 3m8uA1 LYS 475 H -0.07 0.34 0.21 -0.55 8.42 8.34 3m8uA1 LYS 475 HA -0.12 0.10 0.25 -0.75 4.32 3.80 3m8uA1 LYS 475 HB2 -0.27 0.15 0.11 -0.04 1.87 1.82 3m8uA1 LYS 475 HB3 -0.23 0.01 0.12 -0.04 1.79 1.64 3m8uA1 LYS 475 HG2 -0.69 -0.07 -0.16 -0.04 1.46 0.50 3m8uA1 LYS 475 HG3 -1.45 -0.00 0.02 -0.04 1.46 -0.01 3m8uA1 LYS 475 HD2 -0.57 0.07 0.02 -0.04 1.69 1.16 3m8uA1 LYS 475 HD3 -0.43 0.03 -0.01 -0.04 1.68 1.23 3m8uA1 LYS 475 HE2 -0.94 -0.05 -0.02 -0.04 2.99 1.94 3m8uA1 LYS 475 HE3 -2.89 -0.02 -0.01 -0.04 2.99 0.03 3m8uA1 ALA 476 H -0.05 0.17 -0.11 -0.55 8.40 7.86 3m8uA1 ALA 476 HA 0.02 0.10 0.44 -0.75 4.34 4.14 3m8uA1 ALA 476 HB3 -0.00 0.05 0.06 -0.04 1.41 1.47 3m8uA1 GLU 477 H 0.01 0.21 -0.32 -0.55 8.60 7.96 3m8uA1 GLU 477 HA 0.02 0.05 0.47 -0.75 4.29 4.07 3m8uA1 GLU 477 HB2 0.01 0.03 0.07 -0.04 2.09 2.16 3m8uA1 GLU 477 HB3 0.02 0.16 0.10 -0.04 1.99 2.22 3m8uA1 GLU 477 HG2 0.00 0.07 -0.01 -0.04 2.34 2.36 3m8uA1 GLU 477 HG3 -0.00 -0.01 -0.20 -0.04 2.34 2.09 3m8uA1 ARG 478 H 0.07 0.53 -0.10 -0.55 8.46 8.41 3m8uA1 ARG 478 HA -0.06 0.07 0.51 -0.75 4.34 4.12 3m8uA1 ARG 478 HB2 0.35 0.11 0.12 -0.04 1.90 2.45 3m8uA1 ARG 478 HB3 0.52 -0.05 -0.03 -0.04 1.80 2.21 3m8uA1 ARG 478 HG2 0.12 0.11 0.08 -0.04 1.67 1.94 3m8uA1 ARG 478 HG3 0.11 0.09 -0.16 -0.04 1.67 1.67 3m8uA1 ARG 478 HD2 0.20 0.31 -0.11 -0.04 3.22 3.58 3m8uA1 ARG 478 HD3 0.33 -0.09 -0.11 -0.04 3.22 3.31 3m8uA1 ALA 479 H 0.28 0.65 -0.23 -0.55 8.40 8.55 3m8uA1 ALA 479 HA 0.51 0.11 0.35 -0.75 4.34 4.56 3m8uA1 ALA 479 HB3 0.35 0.08 0.10 -0.04 1.41 1.90 3m8uA1 LYS 480 H 0.08 0.00 -0.19 -0.55 8.42 7.76 3m8uA1 LYS 480 H 0.08 0.00 -0.19 -0.55 8.42 7.76 3m8uA1 LYS 480 HA 0.05 0.00 0.45 -0.75 4.32 4.07 3m8uA1 LYS 480 HA 0.05 0.00 0.45 -0.75 4.32 4.07 3m8uA1 LYS 480 HB2 0.01 0.00 0.12 -0.04 1.87 1.96 3m8uA1 LYS 480 HB2 0.01 0.00 0.12 -0.04 1.87 1.96 3m8uA1 LYS 480 HB3 0.01 0.01 0.07 -0.04 1.79 1.83 3m8uA1 LYS 480 HB3 0.01 0.01 0.07 -0.04 1.79 1.83 3m8uA1 LYS 480 HG2 0.04 0.00 0.19 -0.04 1.46 1.65 3m8uA1 LYS 480 HG2 0.04 0.00 0.19 -0.04 1.46 1.65 3m8uA1 LYS 480 HG3 0.02 0.00 0.02 -0.04 1.46 1.46 3m8uA1 LYS 480 HG3 0.02 0.00 0.02 -0.04 1.46 1.46 3m8uA1 LYS 480 HD2 0.03 0.00 0.01 -0.04 1.69 1.69 3m8uA1 LYS 480 HD2 0.03 0.00 0.01 -0.04 1.69 1.69 3m8uA1 LYS 480 HD3 0.07 -0.11 -0.08 -0.04 1.68 1.52 3m8uA1 LYS 480 HD3 0.07 -0.11 -0.08 -0.04 1.68 1.52 3m8uA1 LYS 480 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.93 3m8uA1 LYS 480 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.93 3m8uA1 LYS 480 HE3 0.04 0.00 -0.01 -0.04 2.99 2.98 3m8uA1 LYS 480 HE3 0.04 0.00 -0.01 -0.04 2.99 2.98 3m8uA1 ILE 481 H -0.05 0.48 -0.23 -0.55 8.25 7.89 3m8uA1 ILE 481 HA -0.06 0.05 0.45 -0.75 4.18 3.87 3m8uA1 ILE 481 HB -0.33 0.15 0.21 -0.04 1.89 1.88 3m8uA1 ILE 481 HG12 -0.06 -0.00 0.03 -0.04 1.49 1.41 3m8uA1 ILE 481 HG13 -0.06 0.07 0.10 -0.04 1.21 1.28 3m8uA1 ILE 481 HG23 -0.17 0.02 -0.07 -0.04 0.93 0.67 3m8uA1 ILE 481 HD13 -0.07 0.01 -0.07 -0.04 0.88 0.71 3m8uA1 TYR 482 H -0.22 0.62 -0.01 -0.55 8.29 8.13 3m8uA1 TYR 482 HA -0.03 0.03 0.40 -0.75 4.56 4.20 3m8uA1 TYR 482 HB2 -0.03 0.08 0.13 -0.04 3.06 3.20 3m8uA1 TYR 482 HB3 -0.10 0.03 -0.00 -0.04 2.98 2.87 3m8uA1 TYR 482 HD2 -0.05 -0.02 -0.13 -0.04 7.15 6.90 3m8uA1 TYR 482 HE2 0.10 0.01 -0.11 -0.04 6.85 6.82 3m8uA1 GLU 483 H 0.08 0.49 -0.29 -0.55 8.60 8.33 3m8uA1 GLU 483 HA -0.02 0.18 0.46 -0.75 4.29 4.16 3m8uA1 GLU 483 HB2 0.03 0.01 0.20 -0.04 2.09 2.29 3m8uA1 GLU 483 HB3 -0.01 0.01 0.02 -0.04 1.99 1.97 3m8uA1 GLU 483 HG2 0.01 -0.03 -0.13 -0.04 2.34 2.15 3m8uA1 GLU 483 HG3 0.07 0.18 -0.01 -0.04 2.34 2.54 3m8uA1 GLN 484 H -0.01 0.00 -0.10 -0.55 8.47 7.81 3m8uA1 GLN 484 H -0.01 0.00 -0.10 -0.55 8.47 7.81 3m8uA1 GLN 484 HA -0.03 0.00 0.47 -0.75 4.36 4.05 3m8uA1 GLN 484 HA -0.03 0.00 0.47 -0.75 4.36 4.05 3m8uA1 GLN 484 HB2 -0.02 0.00 0.14 -0.04 2.15 2.23 3m8uA1 GLN 484 HB2 -0.02 0.00 0.14 -0.04 2.15 2.23 3m8uA1 GLN 484 HB3 -0.03 -0.17 0.21 -0.04 2.02 1.98 3m8uA1 GLN 484 HB3 -0.03 -0.17 0.21 -0.04 2.02 1.98 3m8uA1 GLN 484 HG2 -0.03 -0.03 -0.18 -0.04 2.40 2.12 3m8uA1 GLN 484 HG2 -0.03 -0.03 -0.18 -0.04 2.40 2.12 3m8uA1 GLN 484 HG3 -0.02 -0.01 0.05 -0.04 2.39 2.36 3m8uA1 GLN 484 HG3 -0.02 -0.01 0.05 -0.04 2.39 2.36 3m8uA1 GLN 484 HE21 -0.02 0.01 -0.02 -0.04 6.97 6.90 3m8uA1 GLN 484 HE21 -0.02 0.01 -0.02 -0.04 6.97 6.90 3m8uA1 GLN 484 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.58 3m8uA1 GLN 484 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.58 3m8uA1 ALA 485 H -0.00 0.48 -0.16 -0.55 8.40 8.17 3m8uA1 ALA 485 HA -0.04 0.02 0.37 -0.75 4.34 3.94 3m8uA1 ALA 485 HB3 0.02 0.05 0.08 -0.04 1.41 1.52 3m8uA1 GLN 486 H -0.06 0.42 -0.30 -0.55 8.47 7.98 3m8uA1 GLN 486 HA -0.18 0.02 0.45 -0.75 4.36 3.89 3m8uA1 GLN 486 HB2 -0.11 0.13 0.22 -0.04 2.15 2.35 3m8uA1 GLN 486 HB3 -0.16 0.04 0.06 -0.04 2.02 1.92 3m8uA1 GLN 486 HG2 -0.17 -0.04 0.07 -0.04 2.40 2.21 3m8uA1 GLN 486 HG3 -0.13 -0.02 0.01 -0.04 2.39 2.22 3m8uA1 GLN 486 HE21 -0.08 0.40 0.04 -0.04 6.97 7.28 3m8uA1 GLN 486 HE22 -0.04 0.26 -0.25 -0.04 7.69 7.62 3m8uA1 VAL 487 H -0.07 0.27 -0.17 -0.55 8.24 7.72 3m8uA1 VAL 487 HA -0.08 0.10 0.58 -0.75 4.13 3.97 3m8uA1 VAL 487 HB -0.05 0.09 0.20 -0.04 2.12 2.32 3m8uA1 VAL 487 HG13 -0.04 0.01 -0.07 -0.04 0.97 0.82 3m8uA1 VAL 487 HG23 -0.05 0.03 0.05 -0.04 0.95 0.95 3m8uA1 LEU 488 H -0.07 0.40 -0.10 -0.55 8.37 8.06 3m8uA1 LEU 488 HA -0.03 0.05 0.40 -0.75 4.35 4.01 3m8uA1 LEU 488 HB2 -0.03 -0.02 0.08 -0.04 1.64 1.63 3m8uA1 LEU 488 HB3 -0.06 0.15 0.15 -0.04 1.64 1.84 3m8uA1 LEU 488 HG 0.01 0.03 0.02 -0.04 1.64 1.66 3m8uA1 LEU 488 HD13 -0.01 -0.04 -0.09 -0.04 0.93 0.75 3m8uA1 LEU 488 HD23 0.07 -0.00 -0.29 -0.04 0.89 0.62 3m8uA1 LEU 489 H -0.17 0.44 -0.17 -0.55 8.37 7.92 3m8uA1 LEU 489 HA -0.34 0.01 0.33 -0.75 4.35 3.60 3m8uA1 LEU 489 HB2 -0.35 0.05 0.15 -0.04 1.64 1.45 3m8uA1 LEU 489 HB3 -0.62 -0.02 0.00 -0.04 1.64 0.96 3m8uA1 LEU 489 HG -0.36 0.08 0.03 -0.04 1.64 1.35 3m8uA1 LEU 489 HD13 -0.70 -0.03 -0.12 -0.04 0.93 0.03 3m8uA1 LEU 489 HD23 -1.08 -0.01 -0.05 -0.04 0.89 -0.29 3m8uA1 LYS 490 H -0.12 0.42 -0.23 -0.55 8.42 7.93 3m8uA1 LYS 490 HA 0.01 0.04 0.51 -0.75 4.32 4.12 3m8uA1 LYS 490 HB2 -0.10 0.02 0.18 -0.04 1.87 1.93 3m8uA1 LYS 490 HB3 -0.09 0.04 0.18 -0.04 1.79 1.88 3m8uA1 LYS 490 HG2 -0.23 -0.00 -0.14 -0.04 1.46 1.05 3m8uA1 LYS 490 HG3 -0.17 -0.01 0.09 -0.04 1.46 1.33 3m8uA1 LYS 490 HD2 -0.18 0.02 0.09 -0.04 1.69 1.57 3m8uA1 LYS 490 HD3 -0.19 -0.07 0.01 -0.04 1.68 1.39 3m8uA1 LYS 490 HE2 -0.72 -0.07 -0.05 -0.04 2.99 2.11 3m8uA1 LYS 490 HE3 -0.63 -0.01 -0.08 -0.04 2.99 2.23 3m8uA1 GLU 491 H -0.03 0.41 -0.11 -0.55 8.60 8.32 3m8uA1 GLU 491 HA 0.07 0.03 0.36 -0.75 4.29 4.00 3m8uA1 GLU 491 HB2 0.01 0.04 0.17 -0.04 2.09 2.26 3m8uA1 GLU 491 HB3 0.03 -0.04 0.04 -0.04 1.99 1.98 3m8uA1 GLU 491 HG2 -0.00 -0.02 0.04 -0.04 2.34 2.32 3m8uA1 GLU 491 HG3 -0.03 0.24 0.12 -0.04 2.34 2.64 3m8uA1 GLN 492 H -0.00 0.43 -0.15 -0.55 8.47 8.20 3m8uA1 GLN 492 HA 0.08 0.05 0.48 -0.75 4.36 4.22 3m8uA1 GLN 492 HB2 0.03 0.01 0.05 -0.04 2.15 2.20 3m8uA1 GLN 492 HB3 0.26 -0.02 0.02 -0.04 2.02 2.25 3m8uA1 GLN 492 HG2 0.09 0.02 0.01 -0.04 2.40 2.47 3m8uA1 GLN 492 HG3 0.27 -0.14 -0.01 -0.04 2.39 2.47 3m8uA1 GLN 492 HE21 0.05 -0.00 -0.02 -0.04 6.97 6.96 3m8uA1 GLN 492 HE22 0.05 -0.03 -0.10 -0.04 7.69 7.58 3m8uA1 ALA 493 H -0.00 0.33 -0.33 -0.55 8.40 7.85 3m8uA1 ALA 493 HA 0.06 -0.01 0.37 -0.75 4.34 4.01 3m8uA1 ALA 493 HB3 0.04 0.05 -0.10 -0.04 1.41 1.36 3m8uA1 PRO 494 HA 0.18 0.17 0.51 -0.51 4.44 4.79 3m8uA1 PRO 494 HB2 -0.03 -0.06 -0.05 -0.04 2.28 2.10 3m8uA1 PRO 494 HB3 -0.64 0.01 0.05 -0.04 2.02 1.39 3m8uA1 PRO 494 HG2 -0.62 -0.04 -0.04 -0.04 2.03 1.29 3m8uA1 PRO 494 HG3 -1.34 -0.06 -0.02 -0.04 2.03 0.56 3m8uA1 PRO 494 HD2 -0.35 0.25 0.14 -0.04 3.68 3.67 3m8uA1 PRO 494 HD3 -0.58 0.04 -0.25 -0.04 3.65 2.81 3m8uA1 TRP 495 H 0.25 0.12 -0.34 -0.55 7.97 7.44 3m8uA1 TRP 495 HA -0.08 0.20 0.88 -0.75 4.62 4.87 3m8uA1 TRP 495 HB2 0.06 -0.08 -0.21 -0.04 3.23 2.97 3m8uA1 TRP 495 HB3 0.09 0.03 -0.29 -0.04 3.23 3.01 3m8uA1 TRP 495 HD1 0.06 0.29 -0.49 -0.04 7.22 7.04 3m8uA1 TRP 495 HE1 -0.24 -0.06 -0.08 -0.04 10.20 9.78 3m8uA1 TRP 495 HE3 0.02 -0.01 -0.25 -0.04 7.59 7.31 3m8uA1 TRP 495 HZ2 -1.14 0.04 -0.08 -0.04 7.44 6.22 3m8uA1 TRP 495 HZ3 -0.15 0.01 -0.14 -0.04 7.13 6.80 3m8uA1 TRP 495 HH2 -0.78 -0.00 -0.13 -0.04 7.19 6.23 3m8uA1 ILE 496 H -0.05 0.49 0.21 -0.55 8.25 8.35 3m8uA1 ILE 496 HA 0.22 0.20 0.49 -0.75 4.18 4.34 3m8uA1 ILE 496 HB 0.05 -0.23 0.16 -0.04 1.89 1.83 3m8uA1 ILE 496 HG12 0.32 0.12 -0.03 -0.04 1.49 1.86 3m8uA1 ILE 496 HG13 0.04 -0.01 -0.12 -0.04 1.21 1.08 3m8uA1 ILE 496 HG23 0.14 0.02 -0.17 -0.04 0.93 0.88 3m8uA1 ILE 496 HD13 0.43 -0.01 -0.09 -0.04 0.88 1.18 3m8uA1 ASN 497 H 0.25 0.23 -0.16 -0.55 8.53 8.31 3m8uA1 ASN 497 HA 0.32 0.01 0.58 -0.75 4.76 4.92 3m8uA1 ASN 497 HB2 0.15 0.15 -0.20 -0.04 2.88 2.94 3m8uA1 ASN 497 HB3 0.16 0.00 -0.37 -0.04 2.79 2.54 3m8uA1 ASN 497 HD21 0.04 -0.01 -0.24 -0.04 7.03 6.79 3m8uA1 ASN 497 HD22 0.11 0.13 -0.41 -0.04 7.74 7.52 3m8uA1 VAL 498 H 0.10 0.47 0.37 -0.55 8.24 8.63 3m8uA1 VAL 498 HA 0.03 0.18 0.79 -0.75 4.13 4.38 3m8uA1 VAL 498 HB 0.03 0.06 -0.01 -0.04 2.12 2.16 3m8uA1 VAL 498 HG13 0.02 -0.04 -0.18 -0.04 0.97 0.73 3m8uA1 VAL 498 HG23 0.01 0.02 -0.15 -0.04 0.95 0.79 3m8uA1 ALA 499 H -0.05 0.38 0.35 -0.55 8.40 8.54 3m8uA1 ALA 499 HA -0.25 0.28 0.94 -0.75 4.34 4.56 3m8uA1 ALA 499 HB3 -0.44 0.00 -0.18 -0.04 1.41 0.75 3m8uA1 HIS 500 H -0.16 0.62 0.31 -0.55 8.41 8.63 3m8uA1 HIS 500 HA 0.07 0.09 0.77 -0.75 4.63 4.81 3m8uA1 HIS 500 HB2 -0.02 -0.05 0.18 -0.04 3.26 3.33 3m8uA1 HIS 500 HB3 0.02 0.09 0.19 -0.04 3.20 3.47 3m8uA1 HIS 500 HD2 0.01 0.06 -0.06 -0.04 6.97 6.94 3m8uA1 HIS 500 HE1 0.13 0.13 -0.40 -0.04 7.75 7.56 3m8uA1 SER 501 H 0.15 0.04 0.04 -0.55 8.46 8.14 3m8uA1 SER 501 HA 0.10 0.17 0.65 -0.75 4.49 4.65 3m8uA1 SER 501 HB2 0.25 0.11 0.11 -0.04 3.95 4.38 3m8uA1 SER 501 HB3 0.30 0.05 -0.04 -0.04 3.93 4.20 3m8uA1 ILE 502 H 0.09 0.40 0.15 -0.55 8.25 8.35 3m8uA1 ILE 502 HA -0.11 0.09 0.88 -0.75 4.18 4.29 3m8uA1 ILE 502 HB -0.21 0.03 0.03 -0.04 1.89 1.69 3m8uA1 ILE 502 HG12 0.02 -0.03 -0.51 -0.04 1.49 0.93 3m8uA1 ILE 502 HG13 -0.01 0.04 -0.12 -0.04 1.21 1.08 3m8uA1 ILE 502 HG23 -0.68 0.02 -0.24 -0.04 0.93 -0.01 3m8uA1 ILE 502 HD13 -0.06 0.01 -0.16 -0.04 0.88 0.63 3m8uA1 ASN 503 H -0.16 0.62 0.17 -0.55 8.53 8.61 3m8uA1 ASN 503 HA -0.05 0.06 0.75 -0.75 4.76 4.77 3m8uA1 ASN 503 HB2 -0.09 0.03 0.02 -0.04 2.88 2.81 3m8uA1 ASN 503 HB3 -0.05 0.02 -0.12 -0.04 2.79 2.61 3m8uA1 ASN 503 HD21 0.02 -0.11 -0.17 -0.04 7.03 6.73 3m8uA1 ASN 503 HD22 0.02 0.11 -0.12 -0.04 7.74 7.71 3m8uA1 PHE 504 H 0.10 0.13 0.17 -0.55 8.34 8.19 3m8uA1 PHE 504 HA 0.04 0.39 1.01 -0.75 4.62 5.31 3m8uA1 PHE 504 HB2 0.00 -0.10 0.08 -0.04 3.15 3.09 3m8uA1 PHE 504 HB3 0.00 0.03 -0.07 -0.04 3.06 2.98 3m8uA1 PHE 504 HD2 0.03 0.05 -0.09 -0.04 7.28 7.23 3m8uA1 PHE 504 HE2 0.03 0.03 -0.09 -0.04 7.38 7.31 3m8uA1 PHE 504 HZ 0.02 0.01 -0.09 -0.04 7.32 7.22 3m8uA1 ALA 505 H 0.24 0.70 0.14 -0.55 8.40 8.93 3m8uA1 ALA 505 HA 0.07 0.21 0.82 -0.75 4.34 4.68 3m8uA1 ALA 505 HB3 0.18 -0.02 0.00 -0.04 1.41 1.53 3m8uA1 PRO 506 HA 0.06 0.15 0.66 -0.51 4.44 4.80 3m8uA1 PRO 506 HB2 0.01 -0.03 -0.06 -0.04 2.28 2.15 3m8uA1 PRO 506 HB3 -0.01 0.07 -0.03 -0.04 2.02 2.01 3m8uA1 PRO 506 HG2 -0.03 -0.03 -0.08 -0.04 2.03 1.85 3m8uA1 PRO 506 HG3 -0.02 0.04 -0.09 -0.04 2.03 1.92 3m8uA1 PRO 506 HD2 -0.00 0.26 0.23 -0.04 3.68 4.13 3m8uA1 PRO 506 HD3 0.07 0.12 -0.26 -0.04 3.65 3.54 3m8uA1 THR 507 H 0.04 0.52 0.28 -0.55 8.28 8.57 3m8uA1 THR 507 HA -0.04 0.20 0.92 -0.75 4.39 4.71 3m8uA1 THR 507 HB -0.00 0.00 0.25 -0.04 4.32 4.53 3m8uA1 THR 507 HG23 -0.02 -0.02 -0.15 -0.04 1.22 0.98 3m8uA1 SER 508 H -0.10 0.27 0.31 -0.55 8.46 8.40 3m8uA1 SER 508 HA -0.04 0.32 0.78 -0.75 4.49 4.80 3m8uA1 SER 508 HB2 -0.07 -0.02 0.26 -0.04 3.95 4.08 3m8uA1 SER 508 HB3 -0.11 0.20 0.33 -0.04 3.93 4.32 3m8uA1 LYS 509 H -0.03 0.24 0.22 -0.55 8.42 8.29 3m8uA1 LYS 509 HA 0.00 0.12 0.28 -0.75 4.32 3.97 3m8uA1 LYS 509 HB2 -0.02 -0.03 0.12 -0.04 1.87 1.90 3m8uA1 LYS 509 HB3 -0.01 -0.00 0.07 -0.04 1.79 1.81 3m8uA1 LYS 509 HG2 -0.02 0.09 -0.09 -0.04 1.46 1.40 3m8uA1 LYS 509 HG3 -0.01 0.05 0.06 -0.04 1.46 1.52 3m8uA1 LYS 509 HD2 -0.01 -0.06 -0.19 -0.04 1.69 1.39 3m8uA1 LYS 509 HD3 -0.01 0.15 -0.32 -0.04 1.68 1.46 3m8uA1 LYS 509 HE2 -0.01 0.07 0.03 -0.04 2.99 3.04 3m8uA1 LYS 509 HE3 -0.00 -0.07 0.02 -0.04 2.99 2.89 3m8uA1 ARG 510 H -0.03 0.02 -0.21 -0.55 8.46 7.69 3m8uA1 ARG 510 HA 0.00 0.12 0.45 -0.75 4.34 4.16 3m8uA1 ARG 510 HB2 -0.01 0.05 0.10 -0.04 1.90 1.99 3m8uA1 ARG 510 HB3 -0.02 0.06 0.03 -0.04 1.80 1.83 3m8uA1 ARG 510 HG2 -0.07 -0.04 0.03 -0.04 1.67 1.56 3m8uA1 ARG 510 HG3 -0.06 -0.04 -0.20 -0.04 1.67 1.34 3m8uA1 ARG 510 HD2 -0.03 0.08 0.00 -0.04 3.22 3.23 3m8uA1 ARG 510 HD3 -0.05 0.06 0.02 -0.04 3.22 3.21 3m8uA1 VAL 511 H 0.00 0.27 -0.31 -0.55 8.24 7.65 3m8uA1 VAL 511 HA 0.09 0.11 0.69 -0.75 4.13 4.27 3m8uA1 VAL 511 HB 0.09 0.15 0.12 -0.04 2.12 2.43 3m8uA1 VAL 511 HG13 0.19 -0.04 -0.10 -0.04 0.97 0.98 3m8uA1 VAL 511 HG23 -0.05 -0.02 0.09 -0.04 0.95 0.93 3m8uA1 GLN 512 H 0.10 0.61 0.35 -0.55 8.47 8.99 3m8uA1 GLN 512 HA 0.09 0.19 0.93 -0.75 4.36 4.82 3m8uA1 GLN 512 HB2 0.05 -0.10 -0.07 -0.04 2.15 2.00 3m8uA1 GLN 512 HB3 0.05 -0.00 -0.01 -0.04 2.02 2.01 3m8uA1 GLN 512 HG2 0.04 0.10 -0.15 -0.04 2.40 2.35 3m8uA1 GLN 512 HG3 0.04 0.15 -0.38 -0.04 2.39 2.16 3m8uA1 GLN 512 HE21 0.02 -0.01 -0.14 -0.04 6.97 6.80 3m8uA1 GLN 512 HE22 0.03 -0.07 -0.28 -0.04 7.69 7.33 3m8uA1 ASP 513 H 0.08 0.21 0.14 -0.55 8.40 8.28 3m8uA1 ASP 513 HA 0.04 0.05 0.30 -0.75 4.63 4.27 3m8uA1 ASP 513 HB2 0.03 0.16 0.00 -0.04 2.71 2.86 3m8uA1 ASP 513 HB3 0.01 0.04 0.19 -0.04 2.70 2.90 3m8uA1 TYR 514 H 0.19 0.03 -0.44 -0.55 8.29 7.51 3m8uA1 TYR 514 HA -0.03 0.08 0.49 -0.75 4.56 4.34 3m8uA1 TYR 514 HB2 0.03 -0.03 -0.06 -0.04 3.06 2.96 3m8uA1 TYR 514 HB3 -0.05 0.03 -0.07 -0.04 2.98 2.85 3m8uA1 TYR 514 HD2 -0.37 0.02 -0.14 -0.04 7.15 6.61 3m8uA1 TYR 514 HE2 -0.11 -0.05 -0.15 -0.04 6.85 6.50 3m8uA1 LYS 515 H -0.77 0.23 0.12 -0.55 8.42 7.45 3m8uA1 LYS 515 HA -0.45 0.13 0.75 -0.75 4.32 4.00 3m8uA1 LYS 515 HB2 -0.20 -0.08 -0.02 -0.04 1.87 1.53 3m8uA1 LYS 515 HB3 -0.19 0.07 -0.06 -0.04 1.79 1.57 3m8uA1 LYS 515 HG2 -0.12 0.06 -0.16 -0.04 1.46 1.21 3m8uA1 LYS 515 HG3 -0.11 0.11 -0.41 -0.04 1.46 1.02 3m8uA1 LYS 515 HD2 -0.04 -0.06 -0.18 -0.04 1.69 1.37 3m8uA1 LYS 515 HD3 -0.06 0.03 -0.17 -0.04 1.68 1.44 3m8uA1 LYS 515 HE2 -0.02 -0.01 -0.08 -0.04 2.99 2.83 3m8uA1 LYS 515 HE3 -0.02 0.02 -0.09 -0.04 2.99 2.86 3m8uA1 GLN 516 H -0.35 0.16 0.02 -0.55 8.47 7.75 3m8uA1 GLN 516 HA -0.18 0.05 0.57 -0.75 4.36 4.05 3m8uA1 GLN 516 HB2 -0.10 0.01 -0.04 -0.04 2.15 1.98 3m8uA1 GLN 516 HB3 -0.07 0.07 -0.14 -0.04 2.02 1.84 3m8uA1 GLN 516 HG2 0.09 0.00 -0.12 -0.04 2.40 2.33 3m8uA1 GLN 516 HG3 -0.02 0.00 -0.09 -0.04 2.39 2.24 3m8uA1 GLN 516 HE21 -0.01 0.31 -0.48 -0.04 6.97 6.74 3m8uA1 GLN 516 HE22 0.04 -0.03 -0.41 -0.04 7.69 7.25 3m8uA1 SER 517 H -0.04 0.25 0.11 -0.55 8.46 8.23 3m8uA1 SER 517 HA -0.15 0.13 0.69 -0.75 4.49 4.40 3m8uA1 SER 517 HB2 0.06 0.11 0.06 -0.04 3.95 4.15 3m8uA1 SER 517 HB3 0.04 0.06 0.09 -0.04 3.93 4.09 3m8uA1 PRO 518 HA -0.20 0.17 0.28 -0.51 4.44 4.17 3m8uA1 PRO 518 HB2 -0.51 -0.01 -0.16 -0.04 2.28 1.55 3m8uA1 PRO 518 HB3 -0.28 0.10 -0.09 -0.04 2.02 1.72 3m8uA1 PRO 518 HG2 -1.91 -0.01 -0.12 -0.04 2.03 -0.05 3m8uA1 PRO 518 HG3 -0.53 0.08 -0.42 -0.04 2.03 1.11 3m8uA1 PRO 518 HD2 -0.49 0.05 0.16 -0.04 3.68 3.35 3m8uA1 PRO 518 HD3 -0.29 0.14 -0.01 -0.04 3.65 3.45 3m8uA1 PHE 519 H -0.51 0.03 -0.40 -0.55 8.34 6.91 3m8uA1 PHE 519 HA -0.10 0.22 0.58 -0.75 4.62 4.56 3m8uA1 PHE 519 HB2 -0.00 -0.14 -0.04 -0.04 3.15 2.92 3m8uA1 PHE 519 HB3 -0.11 0.20 0.16 -0.04 3.06 3.27 3m8uA1 PHE 519 HD2 -0.01 0.03 -0.18 -0.04 7.28 7.08 3m8uA1 PHE 519 HE2 -0.66 -0.02 -0.18 -0.04 7.38 6.47 3m8uA1 PHE 519 HZ -1.08 0.08 -0.25 -0.04 7.32 6.03 3m8uA1 GLY 520 H -0.09 0.30 -0.37 -0.55 8.43 7.73 3m8uA1 GLY 520 HA2 -0.08 0.12 0.20 -0.51 4.01 3.74 3m8uA1 GLY 520 HA3 -0.16 0.09 0.64 -0.51 4.01 4.07 3m8uA1 TYR 521 H -0.04 -0.01 -0.20 -0.55 8.29 7.48 3m8uA1 TYR 521 HA 0.09 -0.02 0.22 -0.75 4.56 4.10 3m8uA1 TYR 521 HB2 0.12 0.01 -0.04 -0.04 3.06 3.11 3m8uA1 TYR 521 HB3 0.15 0.05 -0.09 -0.04 2.98 3.05 3m8uA1 TYR 521 HD2 0.21 -0.01 -0.05 -0.04 7.15 7.25 3m8uA1 TYR 521 HE2 0.18 -0.04 -0.04 -0.04 6.85 6.90 3m8uA1 THR 522 H 0.25 0.07 0.10 -0.55 8.28 8.14 3m8uA1 THR 522 HA 0.20 0.22 0.80 -0.75 4.39 4.86 3m8uA1 THR 522 HB 0.09 -0.08 0.15 -0.04 4.32 4.43 3m8uA1 THR 522 HG23 -0.08 0.01 -0.21 -0.04 1.22 0.90 3m8uA1 TYR 523 H 0.27 0.36 0.01 -0.55 8.29 8.38 3m8uA1 TYR 523 HA 0.09 0.15 0.88 -0.75 4.56 4.92 3m8uA1 TYR 523 HB2 0.10 -0.08 -0.10 -0.04 3.06 2.95 3m8uA1 TYR 523 HB3 0.06 0.07 0.10 -0.04 2.98 3.16 3m8uA1 TYR 523 HD2 0.07 0.05 0.02 -0.04 7.15 7.25 3m8uA1 TYR 523 HE2 0.12 0.10 0.05 -0.04 6.85 7.08 3m8uA1 LEU 524 H -0.34 0.13 0.10 -0.55 8.37 7.71 3m8uA1 LEU 524 HA -0.09 0.23 0.47 -0.75 4.35 4.21 3m8uA1 LEU 524 HB2 -0.38 -0.01 -0.06 -0.04 1.64 1.16 3m8uA1 LEU 524 HB3 -0.39 -0.02 -0.02 -0.04 1.64 1.17 3m8uA1 LEU 524 HG -0.20 -0.05 -0.47 -0.04 1.64 0.87 3m8uA1 LEU 524 HD13 -0.55 -0.01 -0.17 -0.04 0.93 0.15 3m8uA1 LEU 524 HD23 -0.63 0.04 -0.16 -0.04 0.89 0.10 3m8uA1 TYR 525 H -0.58 0.06 0.05 -0.55 8.29 7.26 3m8uA1 TYR 525 HA -0.08 -0.01 0.67 -0.75 4.56 4.39 3m8uA1 TYR 525 HB2 -0.35 -0.03 0.15 -0.04 3.06 2.79 3m8uA1 TYR 525 HB3 -0.43 0.04 0.13 -0.04 2.98 2.68 3m8uA1 TYR 525 HD2 -0.17 -0.05 -0.01 -0.04 7.15 6.87 3m8uA1 TYR 525 HE2 -0.07 0.08 -0.10 -0.04 6.85 6.72 3m8uA1 GLY 526 H -0.48 0.04 0.23 -0.55 8.43 7.68 3m8uA1 GLY 526 HA2 -0.33 -0.00 0.34 -0.51 4.01 3.51 3m8uA1 GLY 526 HA3 -0.17 0.18 0.73 -0.51 4.01 4.25 3m8uA1 THR 527 H -0.07 0.31 -0.29 -0.55 8.28 7.68 3m8uA1 THR 527 HA 0.04 0.30 0.70 -0.75 4.39 4.68 3m8uA1 THR 527 HB -0.04 -0.00 0.07 -0.04 4.32 4.31 3m8uA1 THR 527 HG23 0.14 0.02 -0.06 -0.04 1.22 1.27 3m8uA1 LYS 528 H 0.07 0.67 0.31 -0.55 8.42 8.91 3m8uA1 LYS 528 HA 0.04 0.08 0.76 -0.75 4.32 4.45 3m8uA1 LYS 528 HB2 0.03 -0.01 -0.08 -0.04 1.87 1.77 3m8uA1 LYS 528 HB3 0.02 0.00 0.03 -0.04 1.79 1.80 3m8uA1 LYS 528 HG2 -0.02 -0.04 -0.20 -0.04 1.46 1.16 3m8uA1 LYS 528 HG3 -0.01 0.10 -0.39 -0.04 1.46 1.11 3m8uA1 LYS 528 HD2 0.01 -0.01 -0.11 -0.04 1.69 1.53 3m8uA1 LYS 528 HD3 -0.00 -0.01 -0.07 -0.04 1.68 1.56 3m8uA1 LYS 528 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.87 3m8uA1 LYS 528 HE3 -0.03 -0.03 -0.06 -0.04 2.99 2.82 3m8uA1 LEU 529 H 0.05 0.24 0.11 -0.55 8.37 8.23 3m8uA1 LEU 529 HA 0.06 0.30 0.95 -0.75 4.35 4.90 3m8uA1 LEU 529 HB2 0.06 -0.08 0.08 -0.04 1.64 1.66 3m8uA1 LEU 529 HB3 0.03 0.16 -0.01 -0.04 1.64 1.78 3m8uA1 LEU 529 HG 0.18 -0.07 -0.46 -0.04 1.64 1.25 3m8uA1 LEU 529 HD13 0.12 -0.03 -0.31 -0.04 0.93 0.67 3m8uA1 LEU 529 HD23 0.01 0.02 -0.10 -0.04 0.89 0.78 3m8uA1 ALA 530 H 0.02 0.66 0.25 -0.55 8.40 8.78 3m8uA1 ALA 530 HA 0.01 0.05 0.59 -0.75 4.34 4.23 3m8uA1 ALA 530 HB3 0.01 -0.02 0.09 -0.04 1.41 1.46 3m8uA1 ASP 531 H 0.01 0.07 0.06 -0.55 8.40 7.99 3m8uA1 ASP 531 HA -0.00 0.24 0.66 -0.75 4.63 4.78 3m8uA1 ASP 531 HB2 0.00 0.00 0.10 -0.04 2.71 2.77 3m8uA1 ASP 531 HB3 -0.00 0.03 0.07 -0.04 2.70 2.76