============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 73 rings ring int. center anis. iso. PHE 21 1.000 14.732 -3.420 -30.450 -99.200 -91.000 PHE 46 1.000 4.031 -0.654 -21.853 -99.200 -91.000 TYR 94 0.840 13.321 -9.441 -14.184 -99.200 -91.000 PHE 114 1.000 3.013 -8.496 -11.990 -99.200 -91.000 TYR 115 0.840 7.772 -8.893 -8.935 -99.200 -91.000 PHE 120 1.000 7.936 -4.454 -22.995 -99.200 -91.000 TYR 137 0.840 19.762 -11.675 -7.878 -99.200 -91.000 PHE 149 1.000 -2.598 4.918 7.913 -99.200 -91.000 TYR 150 0.840 -2.862 4.141 16.865 -99.200 -91.000 TRP 154 1.040 -3.690 4.720 2.811 -99.200 -91.000 TRP6 154 1.020 -1.968 3.291 2.057 -99.200 -91.000 HIS 156 0.900 -12.345 -1.394 -2.374 -99.200 -91.000 PHE 165 1.000 3.758 3.430 -6.139 -99.200 -91.000 TYR 166 0.840 1.665 -1.187 -2.281 -99.200 -91.000 TYR 174 0.840 -2.608 -3.564 1.788 -99.200 -91.000 TYR 176 0.840 -7.569 -4.214 6.189 -99.200 -91.000 TYR 183 0.840 -16.546 -4.198 11.562 -99.200 -91.000 HIS 184 0.900 -6.095 -4.604 12.582 -99.200 -91.000 TRP 188 1.040 -10.402 -8.746 19.436 -99.200 -91.000 TRP6 188 1.020 -10.455 -11.097 19.506 -99.200 -91.000 TYR 192 0.840 -13.515 -6.740 8.321 -99.200 -91.000 PHE 214 1.000 -5.621 -8.389 2.030 -99.200 -91.000 PHE 216 1.000 -8.069 -9.915 8.316 -99.200 -91.000 PHE 226 1.000 -4.085 -13.620 26.612 -99.200 -91.000 PHE 235 1.000 -6.835 -20.410 19.014 -99.200 -91.000 HIS 237 0.900 -15.467 -14.844 19.475 -99.200 -91.000 TYR 246 0.840 -7.591 -21.001 3.654 -99.200 -91.000 PHE 253 1.000 -4.852 -15.795 7.328 -99.200 -91.000 TYR 256 0.840 0.621 -6.857 12.997 -99.200 -91.000 TRP 257 1.040 0.596 -10.677 20.244 -99.200 -91.000 TRP6 257 1.020 -1.477 -11.342 21.149 -99.200 -91.000 HIS 268 0.900 0.799 -10.695 24.681 -99.200 -91.000 PHE 275 1.000 -4.082 -17.875 13.057 -99.200 -91.000 PHE 279 1.000 -6.359 -20.097 9.339 -99.200 -91.000 TYR 296 0.840 6.250 -1.523 19.255 -99.200 -91.000 TYR 310 0.840 6.014 -9.051 25.710 -99.200 -91.000 PHE 314 1.000 6.208 -12.611 21.428 -99.200 -91.000 TRP 326 1.040 14.008 -4.461 15.752 -99.200 -91.000 TRP6 326 1.020 14.865 -5.258 13.695 -99.200 -91.000 TYR 348 0.840 12.103 -12.254 19.286 -99.200 -91.000 TRP 355 1.040 5.165 -1.068 11.890 -99.200 -91.000 TRP6 355 1.020 3.084 -2.140 12.277 -99.200 -91.000 TRP 356 1.040 11.874 2.948 8.108 -99.200 -91.000 TRP6 356 1.020 13.381 3.035 9.959 -99.200 -91.000 TYR 358 0.840 10.440 9.020 6.519 -99.200 -91.000 TYR 363 0.840 5.468 10.409 14.269 -99.200 -91.000 PHE 364 1.000 5.271 17.429 14.163 -99.200 -91.000 HIS 374 0.900 18.813 9.633 6.435 -99.200 -91.000 TYR 383 0.840 22.843 -9.913 11.565 -99.200 -91.000 PHE 386 1.000 7.371 -9.755 6.046 -99.200 -91.000 PHE 387 1.000 12.222 -1.913 4.701 -99.200 -91.000 HIS 394 0.900 -2.045 13.178 4.524 -99.200 -91.000 HIS 403 0.900 10.033 5.248 -7.300 -99.200 -91.000 TYR 408 0.840 16.912 -0.537 2.590 -99.200 -91.000 TRP 410 1.040 14.777 -5.869 -7.282 -99.200 -91.000 TRP6 410 1.020 13.122 -7.479 -7.733 -99.200 -91.000 TYR 415 0.840 17.984 3.583 -0.630 -99.200 -91.000 TYR 417 0.840 20.635 9.917 1.638 -99.200 -91.000 TRP 421 1.040 13.386 12.789 -2.022 -99.200 -91.000 TRP6 421 1.020 14.083 14.918 -2.763 -99.200 -91.000 TYR 429 0.840 4.852 14.113 -7.636 -99.200 -91.000 PHE 439 1.000 5.409 20.667 -0.786 -99.200 -91.000 HIS 442 0.900 12.830 24.041 1.942 -99.200 -91.000 TRP 451 1.040 7.084 9.749 21.317 -99.200 -91.000 TRP6 451 1.020 6.503 8.309 19.532 -99.200 -91.000 TRP 470 1.040 22.298 32.705 10.416 -99.200 -91.000 TRP6 470 1.020 21.348 34.849 9.989 -99.200 -91.000 TYR 487 0.840 17.009 39.391 -1.032 -99.200 -91.000 PHE 490 1.000 15.509 32.629 1.706 -99.200 -91.000 TYR 544 0.840 15.681 46.148 12.450 -99.200 -91.000 PHE 562 1.000 -3.015 19.757 10.756 -99.200 -91.000 PHE 573 1.000 17.662 32.930 6.800 -99.200 -91.000 PHE 580 1.000 24.037 37.797 13.184 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wb5B1 GLN 40 HA -0.00 -0.04 0.16 -0.75 4.36 3.72 2wb5B1 GLN 40 HB2 0.01 1.03 0.23 -0.04 2.15 3.39 2wb5B1 GLN 40 HB3 0.01 -0.12 0.12 -0.04 2.02 1.98 2wb5B1 GLN 40 HG2 0.00 -0.14 0.04 -0.04 2.40 2.26 2wb5B1 GLN 40 HG3 0.01 -0.07 0.05 -0.04 2.39 2.35 2wb5B1 GLN 40 HE21 0.00 -0.02 0.03 -0.04 6.97 6.95 2wb5B1 GLN 40 HE22 0.00 -0.02 0.05 -0.04 7.69 7.68 2wb5B1 VAL 41 H -0.01 0.13 0.03 -0.55 8.24 7.84 2wb5B1 VAL 41 HA -0.04 0.21 0.75 -0.75 4.13 4.30 2wb5B1 VAL 41 HB -0.01 -0.02 -0.21 -0.04 2.12 1.84 2wb5B1 VAL 41 HG13 -0.01 0.00 -0.27 -0.04 0.97 0.65 2wb5B1 VAL 41 HG23 -0.00 0.00 0.03 -0.04 0.95 0.94 2wb5B1 LEU 42 H -0.02 0.20 -0.04 -0.55 8.37 7.97 2wb5B1 LEU 42 HA -0.01 0.02 0.25 -0.75 4.35 3.86 2wb5B1 LEU 42 HB2 -0.01 0.11 0.09 -0.04 1.64 1.80 2wb5B1 LEU 42 HB3 -0.00 -0.02 0.14 -0.04 1.64 1.72 2wb5B1 LEU 42 HG -0.01 0.05 0.02 -0.04 1.64 1.66 2wb5B1 LEU 42 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.91 2wb5B1 LEU 42 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 2wb5B1 VAL 43 H -0.02 0.16 -2.11 -0.55 8.24 5.72 2wb5B1 VAL 43 HA -0.03 0.13 0.26 -0.75 4.13 3.74 2wb5B1 VAL 43 HB -0.01 0.12 0.42 -0.04 2.12 2.61 2wb5B1 VAL 43 HG13 -0.01 0.07 -0.13 -0.04 0.97 0.85 2wb5B1 VAL 43 HG23 -0.01 -0.05 -0.21 -0.04 0.95 0.64 2wb5B1 PRO 44 HA -0.02 -0.05 0.61 -0.51 4.44 4.47 2wb5B1 PRO 44 HB2 -0.04 0.33 0.02 -0.04 2.28 2.55 2wb5B1 PRO 44 HB3 -0.03 -0.13 0.13 -0.04 2.02 1.95 2wb5B1 PRO 44 HG2 -0.06 0.28 0.11 -0.04 2.03 2.32 2wb5B1 PRO 44 HG3 -0.04 -0.06 0.02 -0.04 2.03 1.91 2wb5B1 PRO 44 HD2 -0.05 0.06 0.26 -0.04 3.68 3.91 2wb5B1 PRO 44 HD3 -0.04 0.29 0.20 -0.04 3.65 4.06 2wb5B1 ASN 45 H -0.01 0.01 0.11 -0.55 8.53 8.09 2wb5B1 ASN 45 HA 0.00 -0.01 0.50 -0.75 4.76 4.50 2wb5B1 ASN 45 HB2 0.00 0.01 0.08 -0.04 2.88 2.93 2wb5B1 ASN 45 HB3 0.02 0.04 -0.04 -0.04 2.79 2.77 2wb5B1 ASN 45 HD21 -0.01 -0.07 -0.00 -0.04 7.03 6.91 2wb5B1 ASN 45 HD22 -0.01 0.04 -0.02 -0.04 7.74 7.71 2wb5B1 LEU 46 H 0.01 0.11 0.15 -0.55 8.37 8.09 2wb5B1 LEU 46 HA -0.04 0.22 0.81 -0.75 4.35 4.59 2wb5B1 LEU 46 HB2 -0.02 -0.12 -0.00 -0.04 1.64 1.46 2wb5B1 LEU 46 HB3 -0.05 0.07 -0.08 -0.04 1.64 1.54 2wb5B1 LEU 46 HG -0.02 0.29 -0.33 -0.04 1.64 1.54 2wb5B1 LEU 46 HD13 -0.01 -0.04 -0.09 -0.04 0.93 0.75 2wb5B1 LEU 46 HD23 -0.05 0.05 -0.23 -0.04 0.89 0.62 2wb5B1 ASN 47 H -0.10 0.31 0.02 -0.55 8.53 8.22 2wb5B1 ASN 47 HA -0.11 -0.14 0.30 -0.75 4.76 4.06 2wb5B1 ASN 47 HB2 0.05 0.01 -0.31 -0.04 2.88 2.60 2wb5B1 ASN 47 HB3 -0.18 0.05 -0.04 -0.04 2.79 2.57 2wb5B1 ASN 47 HD21 -0.51 0.06 -0.01 -0.04 7.03 6.54 2wb5B1 ASN 47 HD22 -0.72 0.04 -0.13 -0.04 7.74 6.89 2wb5B1 PRO 48 HA -0.14 -0.03 0.23 -0.51 4.44 3.99 2wb5B1 PRO 48 HB2 -0.76 0.04 -0.25 -0.04 2.28 1.28 2wb5B1 PRO 48 HB3 -0.09 -0.04 -0.00 -0.04 2.02 1.84 2wb5B1 PRO 48 HG2 -0.92 0.03 -0.06 -0.04 2.03 1.04 2wb5B1 PRO 48 HG3 -0.31 0.06 -0.16 -0.04 2.03 1.58 2wb5B1 PRO 48 HD2 -0.80 0.01 -0.02 -0.04 3.68 2.83 2wb5B1 PRO 48 HD3 -0.48 0.23 0.28 -0.04 3.65 3.63 2wb5B1 THR 49 H 0.02 0.02 0.06 -0.55 8.28 7.83 2wb5B1 THR 49 HA -0.01 0.14 0.44 -0.75 4.39 4.21 2wb5B1 THR 49 HB 0.07 -0.07 0.09 -0.04 4.32 4.37 2wb5B1 THR 49 HG23 0.03 0.06 -0.09 -0.04 1.22 1.18 2wb5B1 PRO 50 HA 0.17 -0.00 0.30 -0.51 4.44 4.40 2wb5B1 PRO 50 HB2 0.03 -0.01 -0.27 -0.04 2.28 1.99 2wb5B1 PRO 50 HB3 0.06 0.01 -0.06 -0.04 2.02 1.99 2wb5B1 PRO 50 HG2 0.02 0.01 -0.05 -0.04 2.03 1.97 2wb5B1 PRO 50 HG3 0.02 0.09 -0.03 -0.04 2.03 2.06 2wb5B1 PRO 50 HD2 0.01 0.03 0.11 -0.04 3.68 3.79 2wb5B1 PRO 50 HD3 -0.03 0.28 0.18 -0.04 3.65 4.04 2wb5B1 GLU 51 H 0.04 0.02 0.23 -0.55 8.60 8.34 2wb5B1 GLU 51 HA -0.09 0.04 0.42 -0.75 4.29 3.91 2wb5B1 GLU 51 HB2 -0.59 0.10 0.25 -0.04 2.09 1.80 2wb5B1 GLU 51 HB3 -0.41 -0.04 0.24 -0.04 1.99 1.75 2wb5B1 GLU 51 HG2 -0.71 -0.04 -0.01 -0.04 2.34 1.54 2wb5B1 GLU 51 HG3 -0.15 -0.00 -0.15 -0.04 2.34 1.99 2wb5B1 ASN 52 H -0.06 0.55 0.19 -0.55 8.53 8.66 2wb5B1 ASN 52 HA -0.01 0.18 1.05 -0.75 4.76 5.22 2wb5B1 ASN 52 HB2 -0.00 -0.08 0.18 -0.04 2.88 2.94 2wb5B1 ASN 52 HB3 0.01 -0.01 0.00 -0.04 2.79 2.75 2wb5B1 ASN 52 HD21 0.08 -0.00 -0.11 -0.04 7.03 6.96 2wb5B1 ASN 52 HD22 0.06 -0.02 -0.10 -0.04 7.74 7.63 2wb5B1 LEU 53 H 0.00 0.22 0.13 -0.55 8.37 8.17 2wb5B1 LEU 53 HA 0.02 0.32 1.03 -0.75 4.35 4.96 2wb5B1 LEU 53 HB2 0.02 0.04 -0.19 -0.04 1.64 1.47 2wb5B1 LEU 53 HB3 0.01 -0.01 0.00 -0.04 1.64 1.61 2wb5B1 LEU 53 HG 0.02 0.02 -0.24 -0.04 1.64 1.40 2wb5B1 LEU 53 HD13 0.02 0.01 -0.12 -0.04 0.93 0.80 2wb5B1 LEU 53 HD23 0.01 -0.01 -0.17 -0.04 0.89 0.67 2wb5B1 GLU 54 H 0.02 0.56 0.33 -0.55 8.60 8.97 2wb5B1 GLU 54 HA 0.01 0.16 1.02 -0.75 4.29 4.73 2wb5B1 GLU 54 HB2 0.01 -0.03 -0.07 -0.04 2.09 1.96 2wb5B1 GLU 54 HB3 0.02 -0.05 0.09 -0.04 1.99 2.00 2wb5B1 GLU 54 HG2 0.02 0.18 -0.14 -0.04 2.34 2.36 2wb5B1 GLU 54 HG3 0.01 -0.01 0.09 -0.04 2.34 2.40 2wb5B1 VAL 55 H 0.01 0.15 0.16 -0.55 8.24 8.02 2wb5B1 VAL 55 HA 0.02 0.26 0.94 -0.75 4.13 4.60 2wb5B1 VAL 55 HB 0.01 -0.05 0.17 -0.04 2.12 2.22 2wb5B1 VAL 55 HG13 0.01 -0.01 -0.04 -0.04 0.97 0.89 2wb5B1 VAL 55 HG23 0.01 0.01 -0.02 -0.04 0.95 0.90 2wb5B1 VAL 56 H 0.03 0.56 0.38 -0.55 8.24 8.67 2wb5B1 VAL 56 HA 0.02 0.18 0.98 -0.75 4.13 4.57 2wb5B1 VAL 56 HB 0.03 -0.04 0.02 -0.04 2.12 2.08 2wb5B1 VAL 56 HG13 0.03 0.01 -0.19 -0.04 0.97 0.78 2wb5B1 VAL 56 HG23 0.05 0.03 -0.17 -0.04 0.95 0.82 2wb5B1 GLY 57 H 0.05 0.17 0.29 -0.55 8.43 8.39 2wb5B1 GLY 57 HA2 0.04 0.25 0.92 -0.51 4.01 4.71 2wb5B1 GLY 57 HA3 0.07 -0.06 0.47 -0.51 4.01 3.98 2wb5B1 ASP 58 H 0.06 0.16 0.18 -0.55 8.40 8.26 2wb5B1 ASP 58 HA 0.03 0.19 0.87 -0.75 4.63 4.97 2wb5B1 ASP 58 HB2 0.04 0.05 0.10 -0.04 2.71 2.86 2wb5B1 ASP 58 HB3 0.02 0.03 0.19 -0.04 2.70 2.91 2wb5B1 GLY 59 H 0.09 -0.15 -0.04 -0.55 8.43 7.79 2wb5B1 GLY 59 HA2 0.06 -0.02 0.26 -0.51 4.01 3.80 2wb5B1 GLY 59 HA3 -0.02 0.34 0.31 -0.51 4.01 4.12 2wb5B1 PHE 60 H -0.38 0.58 0.32 -0.55 8.34 8.30 2wb5B1 PHE 60 HA 0.02 0.15 0.88 -0.75 4.62 4.91 2wb5B1 PHE 60 HB2 0.02 0.01 0.14 -0.04 3.15 3.28 2wb5B1 PHE 60 HB3 0.02 -0.02 -0.18 -0.04 3.06 2.84 2wb5B1 PHE 60 HD2 0.03 0.18 -0.23 -0.04 7.28 7.22 2wb5B1 PHE 60 HE2 0.04 0.04 -0.29 -0.04 7.38 7.13 2wb5B1 PHE 60 HZ 0.05 0.14 -0.30 -0.04 7.32 7.17 2wb5B1 LYS 61 H 0.22 0.07 0.18 -0.55 8.42 8.34 2wb5B1 LYS 61 HA 0.04 0.22 0.67 -0.75 4.32 4.49 2wb5B1 LYS 61 HB2 0.07 -0.03 0.07 -0.04 1.87 1.94 2wb5B1 LYS 61 HB3 0.09 -0.07 0.00 -0.04 1.79 1.78 2wb5B1 LYS 61 HG2 0.03 0.09 -0.02 -0.04 1.46 1.51 2wb5B1 LYS 61 HG3 0.03 -0.05 -0.02 -0.04 1.46 1.39 2wb5B1 LYS 61 HD2 0.05 -0.14 -0.24 -0.04 1.69 1.32 2wb5B1 LYS 61 HD3 0.06 0.14 -0.34 -0.04 1.68 1.50 2wb5B1 LYS 61 HE2 0.02 0.10 0.03 -0.04 2.99 3.09 2wb5B1 LYS 61 HE3 0.02 -0.06 -0.02 -0.04 2.99 2.89 2wb5B1 ILE 62 H 0.06 0.43 0.14 -0.55 8.25 8.33 2wb5B1 ILE 62 HA 0.22 0.03 0.95 -0.75 4.18 4.63 2wb5B1 ILE 62 HB 0.09 0.08 0.19 -0.04 1.89 2.21 2wb5B1 ILE 62 HG12 0.28 -0.09 -0.08 -0.04 1.49 1.56 2wb5B1 ILE 62 HG13 0.06 0.00 -0.23 -0.04 1.21 1.01 2wb5B1 ILE 62 HG23 0.15 0.02 -0.18 -0.04 0.93 0.88 2wb5B1 ILE 62 HD13 0.16 0.01 -0.13 -0.04 0.88 0.88 2wb5B1 THR 63 H 0.10 0.02 0.17 -0.55 8.28 8.02 2wb5B1 THR 63 HA 0.05 0.02 0.28 -0.75 4.39 3.98 2wb5B1 THR 63 HB 0.03 -0.11 0.21 -0.04 4.32 4.42 2wb5B1 THR 63 HG23 0.04 0.05 0.17 -0.04 1.22 1.44 2wb5B1 SER 64 H 0.03 0.05 0.18 -0.55 8.46 8.18 2wb5B1 SER 64 HA 0.02 0.17 0.49 -0.75 4.49 4.41 2wb5B1 SER 64 HB2 0.01 -0.08 0.08 -0.04 3.95 3.92 2wb5B1 SER 64 HB3 0.01 0.04 0.09 -0.04 3.93 4.02 2wb5B1 SER 65 H 0.02 0.04 -0.11 -0.55 8.46 7.86 2wb5B1 SER 65 HA 0.02 0.46 0.80 -0.75 4.49 5.02 2wb5B1 SER 65 HB2 0.01 -0.09 0.01 -0.04 3.95 3.85 2wb5B1 SER 65 HB3 0.01 -0.01 -0.07 -0.04 3.93 3.82 2wb5B1 ILE 66 H 0.03 0.58 0.28 -0.55 8.25 8.58 2wb5B1 ILE 66 HA 0.03 0.21 0.94 -0.75 4.18 4.62 2wb5B1 ILE 66 HB 0.04 0.11 -0.02 -0.04 1.89 1.98 2wb5B1 ILE 66 HG12 0.07 0.03 -0.20 -0.04 1.49 1.36 2wb5B1 ILE 66 HG13 0.04 0.05 -0.05 -0.04 1.21 1.21 2wb5B1 ILE 66 HG23 0.08 -0.02 -0.23 -0.04 0.93 0.72 2wb5B1 ILE 66 HD13 0.02 -0.05 -0.46 -0.04 0.88 0.35 2wb5B1 ASN 67 H 0.02 0.74 0.33 -0.55 8.53 9.07 2wb5B1 ASN 67 HA 0.01 0.12 0.91 -0.75 4.76 5.04 2wb5B1 ASN 67 HB2 0.00 -0.00 0.12 -0.04 2.88 2.96 2wb5B1 ASN 67 HB3 0.00 -0.04 0.05 -0.04 2.79 2.76 2wb5B1 ASN 67 HD21 0.00 0.56 0.14 -0.04 7.03 7.69 2wb5B1 ASN 67 HD22 -0.00 0.02 -0.04 -0.04 7.74 7.67 2wb5B1 LEU 68 H 0.00 0.24 0.12 -0.55 8.37 8.19 2wb5B1 LEU 68 HA -0.02 0.35 1.05 -0.75 4.35 4.98 2wb5B1 LEU 68 HB2 -0.00 0.06 -0.10 -0.04 1.64 1.55 2wb5B1 LEU 68 HB3 -0.00 -0.02 0.12 -0.04 1.64 1.70 2wb5B1 LEU 68 HG -0.01 -0.21 -0.19 -0.04 1.64 1.19 2wb5B1 LEU 68 HD13 -0.04 0.06 -0.06 -0.04 0.93 0.85 2wb5B1 LEU 68 HD23 0.00 0.01 -0.07 -0.04 0.89 0.79 2wb5B1 VAL 69 H -0.02 0.86 0.36 -0.55 8.24 8.89 2wb5B1 VAL 69 HA -0.01 0.16 1.12 -0.75 4.13 4.65 2wb5B1 VAL 69 HB -0.01 -0.02 0.13 -0.04 2.12 2.18 2wb5B1 VAL 69 HG13 -0.00 -0.02 -0.06 -0.04 0.97 0.85 2wb5B1 VAL 69 HG23 -0.01 0.03 -0.17 -0.04 0.95 0.76 2wb5B1 GLY 70 H -0.00 0.15 0.18 -0.55 8.43 8.21 2wb5B1 GLY 70 HA2 -0.00 -0.00 0.38 -0.51 4.01 3.87 2wb5B1 GLY 70 HA3 -0.01 0.43 0.92 -0.51 4.01 4.84 2wb5B1 GLU 71 H -0.01 0.14 -0.05 -0.55 8.60 8.14 2wb5B1 GLU 71 HA -0.00 0.08 0.00 -0.75 4.29 3.62 2wb5B1 GLU 71 HB2 0.00 0.06 0.05 -0.04 2.09 2.15 2wb5B1 GLU 71 HB3 -0.01 0.02 -0.01 -0.04 1.99 1.96 2wb5B1 GLU 71 HG2 0.00 0.03 -0.27 -0.04 2.34 2.06 2wb5B1 GLU 71 HG3 0.00 0.06 -0.06 -0.04 2.34 2.30 2wb5B1 GLU 72 H 0.00 -0.07 -0.46 -0.55 8.60 7.52 2wb5B1 GLU 72 HA 0.00 0.20 0.73 -0.75 4.29 4.47 2wb5B1 GLU 72 HB2 0.00 -0.02 -0.02 -0.04 2.09 2.02 2wb5B1 GLU 72 HB3 0.00 0.04 0.09 -0.04 1.99 2.08 2wb5B1 GLU 72 HG2 0.00 -0.13 -0.01 -0.04 2.34 2.16 2wb5B1 GLU 72 HG3 0.00 0.02 0.01 -0.04 2.34 2.33 2wb5B1 GLU 73 H 0.00 0.26 0.07 -0.55 8.60 8.38 2wb5B1 GLU 73 HA 0.00 0.14 0.79 -0.75 4.29 4.47 2wb5B1 GLU 73 HB2 0.00 0.08 0.18 -0.04 2.09 2.31 2wb5B1 GLU 73 HB3 0.01 -0.09 0.07 -0.04 1.99 1.93 2wb5B1 GLU 73 HG2 0.00 -0.10 0.05 -0.04 2.34 2.25 2wb5B1 GLU 73 HG3 0.00 0.05 0.03 -0.04 2.34 2.39 2wb5B1 ALA 74 H 0.00 0.49 0.05 -0.55 8.40 8.40 2wb5B1 ALA 74 HA 0.01 -0.16 0.27 -0.75 4.34 3.70 2wb5B1 ALA 74 HB3 -0.00 0.07 -0.25 -0.04 1.41 1.18 2wb5B1 ASP 75 H 0.02 0.02 0.07 -0.55 8.40 7.95 2wb5B1 ASP 75 HA 0.01 0.10 0.50 -0.75 4.63 4.49 2wb5B1 ASP 75 HB2 0.01 -0.04 0.20 -0.04 2.71 2.85 2wb5B1 ASP 75 HB3 0.03 -0.01 0.20 -0.04 2.70 2.88 2wb5B1 GLU 76 H 0.01 0.20 0.22 -0.55 8.60 8.48 2wb5B1 GLU 76 HA 0.01 0.15 0.36 -0.75 4.29 4.06 2wb5B1 GLU 76 HB2 0.00 -0.04 0.19 -0.04 2.09 2.19 2wb5B1 GLU 76 HB3 0.01 0.05 -0.07 -0.04 1.99 1.93 2wb5B1 GLU 76 HG2 0.01 0.00 0.05 -0.04 2.34 2.35 2wb5B1 GLU 76 HG3 0.00 0.09 0.09 -0.04 2.34 2.49 2wb5B1 ASN 77 H 0.01 0.09 -0.14 -0.55 8.53 7.94 2wb5B1 ASN 77 HA 0.05 0.09 0.39 -0.75 4.76 4.54 2wb5B1 ASN 77 HB2 -0.05 -0.10 0.03 -0.04 2.88 2.71 2wb5B1 ASN 77 HB3 -0.08 0.27 0.02 -0.04 2.79 2.96 2wb5B1 ASN 77 HD21 -0.03 0.00 -0.02 -0.04 7.03 6.95 2wb5B1 ASN 77 HD22 0.00 -0.01 0.04 -0.04 7.74 7.74 2wb5B1 ALA 78 H 0.10 0.10 -0.35 -0.55 8.40 7.71 2wb5B1 ALA 78 HA 0.15 0.16 0.47 -0.75 4.34 4.36 2wb5B1 ALA 78 HB3 0.04 0.02 -0.10 -0.04 1.41 1.33 2wb5B1 VAL 79 H 0.04 0.49 -0.16 -0.55 8.24 8.06 2wb5B1 VAL 79 HA 0.00 -0.00 0.38 -0.75 4.13 3.76 2wb5B1 VAL 79 HB 0.02 0.12 0.09 -0.04 2.12 2.31 2wb5B1 VAL 79 HG13 0.01 0.01 -0.15 -0.04 0.97 0.79 2wb5B1 VAL 79 HG23 0.00 0.02 -0.11 -0.04 0.95 0.82 2wb5B1 ASN 80 H 0.05 0.71 -0.02 -0.55 8.53 8.72 2wb5B1 ASN 80 HA 0.04 -0.01 0.53 -0.75 4.76 4.56 2wb5B1 ASN 80 HB2 0.06 0.11 0.09 -0.04 2.88 3.10 2wb5B1 ASN 80 HB3 0.04 -0.03 0.03 -0.04 2.79 2.80 2wb5B1 ASN 80 HD21 0.02 -0.06 -0.05 -0.04 7.03 6.89 2wb5B1 ASN 80 HD22 0.03 0.01 -0.13 -0.04 7.74 7.60 2wb5B1 ALA 81 H 0.08 0.40 -0.36 -0.55 8.40 7.98 2wb5B1 ALA 81 HA 0.06 0.01 0.39 -0.75 4.34 4.05 2wb5B1 ALA 81 HB3 -0.03 0.05 0.11 -0.04 1.41 1.50 2wb5B1 LEU 82 H 0.02 0.49 -0.16 -0.55 8.37 8.17 2wb5B1 LEU 82 HA 0.10 0.06 0.41 -0.75 4.35 4.17 2wb5B1 LEU 82 HB2 -0.03 0.04 0.05 -0.04 1.64 1.65 2wb5B1 LEU 82 HB3 0.01 0.05 0.13 -0.04 1.64 1.79 2wb5B1 LEU 82 HG 0.07 -0.02 -0.25 -0.04 1.64 1.39 2wb5B1 LEU 82 HD13 -0.02 0.00 -0.04 -0.04 0.93 0.83 2wb5B1 LEU 82 HD23 -0.08 -0.02 -0.12 -0.04 0.89 0.63 2wb5B1 ARG 83 H 0.05 0.69 -0.00 -0.55 8.46 8.65 2wb5B1 ARG 83 HA 0.06 -0.02 0.39 -0.75 4.34 4.01 2wb5B1 ARG 83 HB2 0.04 0.07 0.15 -0.04 1.90 2.12 2wb5B1 ARG 83 HB3 0.03 -0.05 -0.01 -0.04 1.80 1.73 2wb5B1 ARG 83 HG2 0.03 -0.06 0.02 -0.04 1.67 1.62 2wb5B1 ARG 83 HG3 0.03 0.25 0.03 -0.04 1.67 1.94 2wb5B1 ARG 83 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.17 2wb5B1 ARG 83 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.15 2wb5B1 GLU 84 H 0.06 0.60 -0.18 -0.55 8.60 8.54 2wb5B1 GLU 84 HA 0.04 -0.07 0.32 -0.75 4.29 3.81 2wb5B1 GLU 84 HB2 0.07 0.20 0.18 -0.04 2.09 2.50 2wb5B1 GLU 84 HB3 0.07 -0.00 -0.05 -0.04 1.99 1.97 2wb5B1 GLU 84 HG2 0.03 -0.08 0.04 -0.04 2.34 2.28 2wb5B1 GLU 84 HG3 0.04 0.00 0.04 -0.04 2.34 2.38 2wb5B1 PHE 85 H 0.21 0.49 -0.26 -0.55 8.34 8.23 2wb5B1 PHE 85 HA -0.01 -0.01 0.43 -0.75 4.62 4.27 2wb5B1 PHE 85 HB2 0.01 0.06 0.12 -0.04 3.15 3.30 2wb5B1 PHE 85 HB3 0.08 0.06 0.20 -0.04 3.06 3.35 2wb5B1 PHE 85 HD2 0.04 -0.03 -0.07 -0.04 7.28 7.19 2wb5B1 PHE 85 HE2 -0.17 0.02 -0.04 -0.04 7.38 7.15 2wb5B1 PHE 85 HZ -0.23 0.09 0.01 -0.04 7.32 7.15 2wb5B1 LEU 86 H 0.26 0.61 0.07 -0.55 8.37 8.76 2wb5B1 LEU 86 HA 0.01 -0.05 0.35 -0.75 4.35 3.91 2wb5B1 LEU 86 HB2 0.09 0.06 0.15 -0.04 1.64 1.91 2wb5B1 LEU 86 HB3 0.05 0.19 -0.07 -0.04 1.64 1.77 2wb5B1 LEU 86 HG 0.10 -0.02 -0.15 -0.04 1.64 1.54 2wb5B1 LEU 86 HD13 0.35 -0.01 -0.06 -0.04 0.93 1.17 2wb5B1 LEU 86 HD23 0.09 0.01 -0.22 -0.04 0.89 0.73 2wb5B1 THR 87 H 0.01 0.77 -0.13 -0.55 8.28 8.38 2wb5B1 THR 87 HA -0.02 -0.01 0.33 -0.75 4.39 3.93 2wb5B1 THR 87 HB -0.01 0.17 0.08 -0.04 4.32 4.53 2wb5B1 THR 87 HG23 -0.02 -0.04 -0.15 -0.04 1.22 0.97 2wb5B1 ALA 88 H -0.09 0.57 -0.12 -0.55 8.40 8.21 2wb5B1 ALA 88 HA -0.08 -0.03 0.46 -0.75 4.34 3.93 2wb5B1 ALA 88 HB3 -0.11 -0.01 0.14 -0.04 1.41 1.38 2wb5B1 ASN 89 H -0.27 0.55 -0.21 -0.55 8.53 8.05 2wb5B1 ASN 89 HA -0.19 0.14 0.96 -0.75 4.76 4.92 2wb5B1 ASN 89 HB2 -0.42 0.03 0.08 -0.04 2.88 2.52 2wb5B1 ASN 89 HB3 -0.23 -0.10 0.18 -0.04 2.79 2.59 2wb5B1 ASN 89 HD21 -0.94 -0.03 -0.07 -0.04 7.03 5.95 2wb5B1 ASN 89 HD22 -0.86 0.40 -0.03 -0.04 7.74 7.22 2wb5B1 ASN 90 H -0.09 0.41 -0.41 -0.55 8.53 7.89 2wb5B1 ASN 90 HA -0.04 0.04 0.29 -0.75 4.76 4.29 2wb5B1 ASN 90 HB2 -0.05 0.15 -0.07 -0.04 2.88 2.88 2wb5B1 ASN 90 HB3 -0.03 -0.11 0.14 -0.04 2.79 2.75 2wb5B1 ASN 90 HD21 -0.05 -0.03 -0.06 -0.04 7.03 6.84 2wb5B1 ASN 90 HD22 -0.05 0.04 -0.21 -0.04 7.74 7.47 2wb5B1 ILE 91 H -0.06 0.19 -0.66 -0.55 8.25 7.17 2wb5B1 ILE 91 HA 0.00 0.18 0.57 -0.75 4.18 4.17 2wb5B1 ILE 91 HB 0.02 -0.07 0.06 -0.04 1.89 1.86 2wb5B1 ILE 91 HG12 0.04 0.13 -0.05 -0.04 1.49 1.57 2wb5B1 ILE 91 HG13 -0.01 0.10 -0.05 -0.04 1.21 1.21 2wb5B1 ILE 91 HG23 0.07 -0.02 -0.29 -0.04 0.93 0.65 2wb5B1 ILE 91 HD13 0.03 -0.04 -0.04 -0.04 0.88 0.78 2wb5B1 GLU 92 H 0.01 0.64 0.46 -0.55 8.60 9.16 2wb5B1 GLU 92 HA 0.01 0.07 0.63 -0.75 4.29 4.24 2wb5B1 GLU 92 HB2 0.01 0.02 0.15 -0.04 2.09 2.23 2wb5B1 GLU 92 HB3 0.01 -0.07 -0.04 -0.04 1.99 1.85 2wb5B1 GLU 92 HG2 -0.00 0.16 -0.02 -0.04 2.34 2.44 2wb5B1 GLU 92 HG3 0.00 -0.05 0.03 -0.04 2.34 2.27 2wb5B1 ILE 93 H 0.01 0.14 0.11 -0.55 8.25 7.96 2wb5B1 ILE 93 HA 0.02 0.19 0.93 -0.75 4.18 4.57 2wb5B1 ILE 93 HB 0.01 -0.05 0.10 -0.04 1.89 1.91 2wb5B1 ILE 93 HG12 0.03 0.06 -0.17 -0.04 1.49 1.36 2wb5B1 ILE 93 HG13 0.02 0.02 -0.07 -0.04 1.21 1.14 2wb5B1 ILE 93 HG23 0.01 0.03 -0.14 -0.04 0.93 0.79 2wb5B1 ILE 93 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.79 2wb5B1 ASN 94 H 0.01 0.88 0.28 -0.55 8.53 9.15 2wb5B1 ASN 94 HA 0.01 -0.10 0.36 -0.75 4.76 4.28 2wb5B1 ASN 94 HB2 0.01 -0.01 0.05 -0.04 2.88 2.88 2wb5B1 ASN 94 HB3 0.01 0.34 -0.08 -0.04 2.79 3.02 2wb5B1 ASN 94 HD21 0.01 -0.02 -0.15 -0.04 7.03 6.82 2wb5B1 ASN 94 HD22 0.01 -0.11 -0.13 -0.04 7.74 7.47 2wb5B1 SER 95 H 0.00 0.05 0.22 -0.55 8.46 8.18 2wb5B1 SER 95 HA 0.00 0.12 0.56 -0.75 4.49 4.41 2wb5B1 SER 95 HB2 0.00 -0.02 0.05 -0.04 3.95 3.94 2wb5B1 SER 95 HB3 0.00 0.06 0.13 -0.04 3.93 4.08 2wb5B1 GLU 96 H 0.00 0.06 0.05 -0.55 8.60 8.16 2wb5B1 GLU 96 HA 0.00 0.15 0.76 -0.75 4.29 4.44 2wb5B1 GLU 96 HB2 0.00 0.02 0.08 -0.04 2.09 2.15 2wb5B1 GLU 96 HB3 0.00 -0.03 0.05 -0.04 1.99 1.97 2wb5B1 GLU 96 HG2 0.00 -0.10 0.03 -0.04 2.34 2.23 2wb5B1 GLU 96 HG3 0.00 0.17 -0.39 -0.04 2.34 2.08 2wb5B1 ASN 97 H 0.00 0.09 0.04 -0.55 8.53 8.12 2wb5B1 ASN 97 HA 0.00 0.07 0.41 -0.75 4.76 4.48 2wb5B1 ASN 97 HB2 -0.00 0.02 0.06 -0.04 2.88 2.92 2wb5B1 ASN 97 HB3 -0.00 -0.03 0.08 -0.04 2.79 2.80 2wb5B1 ASN 97 HD21 -0.00 0.05 -0.10 -0.04 7.03 6.93 2wb5B1 ASN 97 HD22 -0.00 -0.02 -0.05 -0.04 7.74 7.63 2wb5B1 ASP 98 H 0.00 0.18 0.11 -0.55 8.40 8.15 2wb5B1 ASP 98 HA -0.00 0.23 0.88 -0.75 4.63 4.99 2wb5B1 ASP 98 HB2 0.00 0.09 -0.11 -0.04 2.71 2.65 2wb5B1 ASP 98 HB3 0.00 0.01 0.03 -0.04 2.70 2.70 2wb5B1 PRO 99 HA -0.01 0.11 0.40 -0.51 4.44 4.43 2wb5B1 PRO 99 HB2 -0.01 0.05 -0.02 -0.04 2.28 2.26 2wb5B1 PRO 99 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 2wb5B1 PRO 99 HG2 -0.00 0.02 0.09 -0.04 2.03 2.10 2wb5B1 PRO 99 HG3 -0.00 0.05 0.07 -0.04 2.03 2.10 2wb5B1 PRO 99 HD2 -0.00 0.14 0.25 -0.04 3.68 4.03 2wb5B1 PRO 99 HD3 -0.00 0.14 0.03 -0.04 3.65 3.78 2wb5B1 ASN 100 H -0.00 0.04 -0.23 -0.55 8.53 7.79 2wb5B1 ASN 100 HA -0.01 0.16 0.50 -0.75 4.76 4.67 2wb5B1 ASN 100 HB2 0.00 -0.03 0.02 -0.04 2.88 2.83 2wb5B1 ASN 100 HB3 0.00 0.01 0.12 -0.04 2.79 2.88 2wb5B1 ASN 100 HD21 -0.00 -0.00 -0.01 -0.04 7.03 6.98 2wb5B1 ASN 100 HD22 0.00 0.00 0.00 -0.04 7.74 7.70 2wb5B1 SER 101 H -0.00 0.34 -0.39 -0.55 8.46 7.86 2wb5B1 SER 101 HA 0.02 0.07 0.77 -0.75 4.49 4.60 2wb5B1 SER 101 HB2 0.01 0.03 0.06 -0.04 3.95 4.01 2wb5B1 SER 101 HB3 0.02 0.14 0.03 -0.04 3.93 4.08 2wb5B1 THR 102 H 0.04 0.02 0.30 -0.55 8.28 8.10 2wb5B1 THR 102 HA 0.01 0.13 0.70 -0.75 4.39 4.47 2wb5B1 THR 102 HB 0.10 0.01 0.09 -0.04 4.32 4.48 2wb5B1 THR 102 HG23 0.22 0.02 -0.06 -0.04 1.22 1.35 2wb5B1 THR 103 H 0.00 1.02 0.55 -0.55 8.28 9.31 2wb5B1 THR 103 HA 0.01 0.10 1.09 -0.75 4.39 4.84 2wb5B1 THR 103 HB -0.01 0.02 0.15 -0.04 4.32 4.44 2wb5B1 THR 103 HG23 -0.01 -0.05 -0.12 -0.04 1.22 1.01 2wb5B1 LEU 104 H -0.01 0.62 0.33 -0.55 8.37 8.76 2wb5B1 LEU 104 HA -0.04 0.29 1.02 -0.75 4.35 4.87 2wb5B1 LEU 104 HB2 -0.05 0.02 -0.16 -0.04 1.64 1.41 2wb5B1 LEU 104 HB3 -0.06 -0.06 0.12 -0.04 1.64 1.60 2wb5B1 LEU 104 HG -0.22 0.13 -0.03 -0.04 1.64 1.48 2wb5B1 LEU 104 HD13 -0.58 0.00 -0.10 -0.04 0.93 0.21 2wb5B1 LEU 104 HD23 -0.17 -0.04 -0.24 -0.04 0.89 0.40 2wb5B1 ILE 105 H -0.04 0.67 0.37 -0.55 8.25 8.70 2wb5B1 ILE 105 HA -0.03 0.24 1.25 -0.75 4.18 4.89 2wb5B1 ILE 105 HB -0.01 -0.01 0.03 -0.04 1.89 1.86 2wb5B1 ILE 105 HG12 -0.01 -0.10 -0.23 -0.04 1.49 1.11 2wb5B1 ILE 105 HG13 -0.01 -0.03 -0.25 -0.04 1.21 0.87 2wb5B1 ILE 105 HG23 -0.01 -0.05 -0.11 -0.04 0.93 0.71 2wb5B1 ILE 105 HD13 -0.01 0.05 -0.08 -0.04 0.88 0.80 2wb5B1 ILE 106 H -0.02 0.57 0.36 -0.55 8.25 8.61 2wb5B1 ILE 106 HA -0.03 0.38 1.01 -0.75 4.18 4.80 2wb5B1 ILE 106 HB -0.08 0.08 -0.28 -0.04 1.89 1.57 2wb5B1 ILE 106 HG12 -0.02 -0.16 -0.22 -0.04 1.49 1.04 2wb5B1 ILE 106 HG13 -0.04 0.14 0.09 -0.04 1.21 1.36 2wb5B1 ILE 106 HG23 -0.03 -0.01 -0.16 -0.04 0.93 0.69 2wb5B1 ILE 106 HD13 -0.07 -0.00 -0.18 -0.04 0.88 0.59 2wb5B1 GLY 107 H 0.00 0.68 0.40 -0.55 8.43 8.97 2wb5B1 GLY 107 HA2 0.01 -0.11 0.23 -0.51 4.01 3.64 2wb5B1 GLY 107 HA3 0.01 0.10 0.55 -0.51 4.01 4.16 2wb5B1 GLU 108 H 0.02 0.13 0.09 -0.55 8.60 8.29 2wb5B1 GLU 108 HA 0.04 0.23 0.99 -0.75 4.29 4.79 2wb5B1 GLU 108 HB2 0.02 -0.01 -0.01 -0.04 2.09 2.05 2wb5B1 GLU 108 HB3 0.03 0.09 -0.01 -0.04 1.99 2.06 2wb5B1 GLU 108 HG2 0.03 -0.09 -0.32 -0.04 2.34 1.93 2wb5B1 GLU 108 HG3 0.04 0.09 -0.29 -0.04 2.34 2.14 2wb5B1 VAL 109 H 0.04 0.49 0.23 -0.55 8.24 8.45 2wb5B1 VAL 109 HA 0.03 0.04 0.27 -0.75 4.13 3.72 2wb5B1 VAL 109 HB 0.03 0.07 0.19 -0.04 2.12 2.36 2wb5B1 VAL 109 HG13 0.02 0.01 -0.13 -0.04 0.97 0.82 2wb5B1 VAL 109 HG23 0.04 0.06 -0.12 -0.04 0.95 0.88 2wb5B1 ASP 110 H 0.02 0.08 -0.11 -0.55 8.40 7.84 2wb5B1 ASP 110 HA 0.01 0.24 0.76 -0.75 4.63 4.89 2wb5B1 ASP 110 HB2 0.02 -0.01 0.11 -0.04 2.71 2.78 2wb5B1 ASP 110 HB3 0.01 -0.01 0.14 -0.04 2.70 2.79 2wb5B1 ASP 111 H 0.02 0.35 -0.60 -0.55 8.40 7.62 2wb5B1 ASP 111 HA 0.01 0.10 0.74 -0.75 4.63 4.72 2wb5B1 ASP 111 HB2 0.01 0.21 0.06 -0.04 2.71 2.95 2wb5B1 ASP 111 HB3 0.01 -0.01 -0.06 -0.04 2.70 2.59 2wb5B1 ASP 112 H 0.01 0.13 0.10 -0.55 8.40 8.09 2wb5B1 ASP 112 HA 0.01 0.13 0.59 -0.75 4.63 4.60 2wb5B1 ASP 112 HB2 0.01 0.05 0.09 -0.04 2.71 2.82 2wb5B1 ASP 112 HB3 0.00 -0.02 0.23 -0.04 2.70 2.87 2wb5B1 ILE 113 H 0.01 0.33 0.06 -0.55 8.25 8.09 2wb5B1 ILE 113 HA 0.00 0.17 0.85 -0.75 4.18 4.45 2wb5B1 ILE 113 HB 0.01 -0.05 0.02 -0.04 1.89 1.82 2wb5B1 ILE 113 HG12 0.01 -0.07 -1.04 -0.04 1.49 0.34 2wb5B1 ILE 113 HG13 0.01 0.05 -0.24 -0.04 1.21 0.99 2wb5B1 ILE 113 HG23 0.00 -0.01 -0.08 -0.04 0.93 0.80 2wb5B1 ILE 113 HD13 0.00 0.06 -0.17 -0.04 0.88 0.73 2wb5B1 PRO 114 HA 0.00 0.15 0.43 -0.51 4.44 4.51 2wb5B1 PRO 114 HB2 0.00 0.05 -0.01 -0.04 2.28 2.28 2wb5B1 PRO 114 HB3 0.00 0.08 0.07 -0.04 2.02 2.13 2wb5B1 PRO 114 HG2 0.00 0.08 0.06 -0.04 2.03 2.12 2wb5B1 PRO 114 HG3 0.00 0.08 0.02 -0.04 2.03 2.09 2wb5B1 PRO 114 HD2 0.00 0.06 0.19 -0.04 3.68 3.89 2wb5B1 PRO 114 HD3 0.00 0.24 0.11 -0.04 3.65 3.96 2wb5B1 GLU 115 H 0.00 0.18 -0.04 -0.55 8.60 8.20 2wb5B1 GLU 115 HA -0.00 0.12 0.44 -0.75 4.29 4.09 2wb5B1 GLU 115 HB2 -0.00 0.01 -0.06 -0.04 2.09 1.99 2wb5B1 GLU 115 HB3 -0.00 0.07 0.03 -0.04 1.99 2.05 2wb5B1 GLU 115 HG2 -0.00 0.07 -0.01 -0.04 2.34 2.36 2wb5B1 GLU 115 HG3 -0.00 0.01 0.01 -0.04 2.34 2.31 2wb5B1 LEU 116 H 0.00 0.12 -0.56 -0.55 8.37 7.38 2wb5B1 LEU 116 HA 0.01 0.09 0.40 -0.75 4.35 4.09 2wb5B1 LEU 116 HB2 0.00 -0.09 -0.10 -0.04 1.64 1.42 2wb5B1 LEU 116 HB3 0.01 0.21 -0.05 -0.04 1.64 1.77 2wb5B1 LEU 116 HG 0.02 0.03 -0.23 -0.04 1.64 1.41 2wb5B1 LEU 116 HD13 0.01 -0.01 -0.25 -0.04 0.93 0.64 2wb5B1 LEU 116 HD23 0.01 0.03 -0.25 -0.04 0.89 0.65 2wb5B1 ASP 117 H 0.01 0.23 -0.20 -0.55 8.40 7.89 2wb5B1 ASP 117 HA 0.01 0.10 0.46 -0.75 4.63 4.45 2wb5B1 ASP 117 HB2 0.01 0.07 0.05 -0.04 2.71 2.79 2wb5B1 ASP 117 HB3 0.01 -0.01 0.06 -0.04 2.70 2.71 2wb5B1 GLU 118 H 0.00 0.19 -0.32 -0.55 8.60 7.93 2wb5B1 GLU 118 HA 0.00 0.04 0.36 -0.75 4.29 3.94 2wb5B1 GLU 118 HB2 0.00 0.01 0.10 -0.04 2.09 2.16 2wb5B1 GLU 118 HB3 -0.00 0.06 0.13 -0.04 1.99 2.14 2wb5B1 GLU 118 HG2 -0.00 -0.03 -0.04 -0.04 2.34 2.22 2wb5B1 GLU 118 HG3 -0.00 0.06 -0.10 -0.04 2.34 2.25 2wb5B1 ALA 119 H 0.00 0.67 -0.01 -0.55 8.40 8.52 2wb5B1 ALA 119 HA 0.00 0.05 0.33 -0.75 4.34 3.97 2wb5B1 ALA 119 HB3 0.01 -0.02 -0.02 -0.04 1.41 1.34 2wb5B1 LEU 120 H 0.02 0.24 -0.55 -0.55 8.37 7.53 2wb5B1 LEU 120 HA 0.03 -0.01 0.33 -0.75 4.35 3.94 2wb5B1 LEU 120 HB2 0.02 -0.00 0.04 -0.04 1.64 1.65 2wb5B1 LEU 120 HB3 0.02 0.21 -0.17 -0.04 1.64 1.66 2wb5B1 LEU 120 HG 0.02 0.16 0.01 -0.04 1.64 1.79 2wb5B1 LEU 120 HD13 0.03 -0.04 -0.07 -0.04 0.93 0.81 2wb5B1 LEU 120 HD23 0.04 -0.02 -0.16 -0.04 0.89 0.71 2wb5B1 ASN 121 H 0.01 0.34 -0.19 -0.55 8.53 8.15 2wb5B1 ASN 121 HA 0.01 -0.04 0.30 -0.75 4.76 4.28 2wb5B1 ASN 121 HB2 0.01 0.14 -0.38 -0.04 2.88 2.62 2wb5B1 ASN 121 HB3 0.02 0.03 0.16 -0.04 2.79 2.95 2wb5B1 ASN 121 HD21 0.01 -0.07 -0.02 -0.04 7.03 6.90 2wb5B1 ASN 121 HD22 0.01 0.01 -0.00 -0.04 7.74 7.72 2wb5B1 GLY 122 H 0.01 0.14 -0.05 -0.55 8.43 7.98 2wb5B1 GLY 122 HA2 0.01 -0.06 0.30 -0.51 4.01 3.76 2wb5B1 GLY 122 HA3 0.01 0.18 0.90 -0.51 4.01 4.60 2wb5B1 THR 123 H 0.02 0.24 -0.10 -0.55 8.28 7.89 2wb5B1 THR 123 HA 0.02 -0.06 0.19 -0.75 4.39 3.78 2wb5B1 THR 123 HB 0.02 0.06 -0.11 -0.04 4.32 4.25 2wb5B1 THR 123 HG23 0.02 -0.01 -0.01 -0.04 1.22 1.17 2wb5B1 THR 124 H 0.02 0.09 0.15 -0.55 8.28 7.99 2wb5B1 THR 124 HA 0.03 0.24 0.57 -0.75 4.39 4.47 2wb5B1 THR 124 HB 0.03 -0.13 0.15 -0.04 4.32 4.32 2wb5B1 THR 124 HG23 0.02 0.08 -0.13 -0.04 1.22 1.14 2wb5B1 ALA 125 H 0.04 0.19 -0.00 -0.55 8.40 8.08 2wb5B1 ALA 125 HA 0.03 0.23 0.70 -0.75 4.34 4.54 2wb5B1 ALA 125 HB3 0.07 0.02 -0.14 -0.04 1.41 1.33 2wb5B1 GLU 126 H 0.01 0.13 -0.41 -0.55 8.60 7.78 2wb5B1 GLU 126 HA 0.01 0.02 -0.02 -0.75 4.29 3.55 2wb5B1 GLU 126 HB2 -0.01 -0.00 0.09 -0.04 2.09 2.13 2wb5B1 GLU 126 HB3 -0.00 0.04 -0.08 -0.04 1.99 1.91 2wb5B1 GLU 126 HG2 0.01 -0.04 0.00 -0.04 2.34 2.27 2wb5B1 GLU 126 HG3 0.01 -0.02 -0.01 -0.04 2.34 2.27 2wb5B1 ASN 127 H -0.03 0.21 0.00 -0.55 8.53 8.17 2wb5B1 ASN 127 HA -0.03 0.06 0.24 -0.75 4.76 4.27 2wb5B1 ASN 127 HB2 -0.01 -0.03 0.11 -0.04 2.88 2.92 2wb5B1 ASN 127 HB3 -0.01 0.00 -0.39 -0.04 2.79 2.35 2wb5B1 ASN 127 HD21 0.00 0.02 -0.05 -0.04 7.03 6.96 2wb5B1 ASN 127 HD22 0.00 0.20 -0.17 -0.04 7.74 7.73 2wb5B1 LEU 128 H -0.04 0.38 -0.31 -0.55 8.37 7.86 2wb5B1 LEU 128 HA -0.23 0.17 0.70 -0.75 4.35 4.24 2wb5B1 LEU 128 HB2 -0.00 0.08 -0.06 -0.04 1.64 1.61 2wb5B1 LEU 128 HB3 -0.06 0.01 0.06 -0.04 1.64 1.61 2wb5B1 LEU 128 HG -0.01 -0.17 -0.31 -0.04 1.64 1.11 2wb5B1 LEU 128 HD13 0.06 0.01 -0.02 -0.04 0.93 0.94 2wb5B1 LEU 128 HD23 -0.10 0.07 -0.21 -0.04 0.89 0.61 2wb5B1 LYS 129 H -0.31 0.12 0.11 -0.55 8.42 7.79 2wb5B1 LYS 129 HA -0.08 0.12 0.55 -0.75 4.32 4.15 2wb5B1 LYS 129 HB2 -0.09 -0.04 0.18 -0.04 1.87 1.88 2wb5B1 LYS 129 HB3 -0.20 -0.01 0.10 -0.04 1.79 1.64 2wb5B1 LYS 129 HG2 -0.21 -0.08 0.04 -0.04 1.46 1.17 2wb5B1 LYS 129 HG3 -0.06 0.20 -0.18 -0.04 1.46 1.37 2wb5B1 LYS 129 HD2 -0.08 0.16 -0.02 -0.04 1.69 1.70 2wb5B1 LYS 129 HD3 -0.07 -0.09 0.03 -0.04 1.68 1.51 2wb5B1 LYS 129 HE2 -0.11 -0.11 0.03 -0.04 2.99 2.75 2wb5B1 LYS 129 HE3 -0.12 -0.08 0.01 -0.04 2.99 2.76 2wb5B1 GLU 130 H -0.01 0.13 0.17 -0.55 8.60 8.33 2wb5B1 GLU 130 HA 0.05 -0.06 0.53 -0.75 4.29 4.05 2wb5B1 GLU 130 HB2 0.02 0.06 0.17 -0.04 2.09 2.30 2wb5B1 GLU 130 HB3 0.06 0.04 0.04 -0.04 1.99 2.09 2wb5B1 GLU 130 HG2 0.04 -0.04 0.10 -0.04 2.34 2.40 2wb5B1 GLU 130 HG3 0.02 -0.02 0.12 -0.04 2.34 2.43 2wb5B1 GLU 131 H 0.12 -0.07 0.24 -0.55 8.60 8.35 2wb5B1 GLU 131 HA 0.28 -0.22 0.32 -0.75 4.29 3.92 2wb5B1 GLU 131 HB2 0.13 0.34 0.34 -0.04 2.09 2.86 2wb5B1 GLU 131 HB3 0.52 0.04 0.13 -0.04 1.99 2.65 2wb5B1 GLU 131 HG2 0.25 -0.14 -0.02 -0.04 2.34 2.39 2wb5B1 GLU 131 HG3 0.14 -0.11 -0.41 -0.04 2.34 1.93 2wb5B1 GLY 132 H 0.13 0.44 -0.26 -0.55 8.43 8.19 2wb5B1 GLY 132 HA2 0.23 0.29 0.77 -0.51 4.01 4.79 2wb5B1 GLY 132 HA3 0.12 -0.04 0.37 -0.51 4.01 3.95 2wb5B1 TYR 133 H -0.09 0.63 0.46 -0.55 8.29 8.74 2wb5B1 TYR 133 HA 0.11 -0.05 0.67 -0.75 4.56 4.53 2wb5B1 TYR 133 HB2 0.10 0.02 -0.05 -0.04 3.06 3.09 2wb5B1 TYR 133 HB3 0.17 -0.03 -0.23 -0.04 2.98 2.86 2wb5B1 TYR 133 HD2 0.23 0.09 -0.35 -0.04 7.15 7.09 2wb5B1 TYR 133 HE2 0.19 0.03 -0.24 -0.04 6.85 6.78 2wb5B1 ALA 134 H 0.22 0.81 0.38 -0.55 8.40 9.26 2wb5B1 ALA 134 HA 0.00 0.33 0.97 -0.75 4.34 4.88 2wb5B1 ALA 134 HB3 0.06 -0.01 -0.15 -0.04 1.41 1.26 2wb5B1 LEU 135 H 0.11 0.55 0.26 -0.55 8.37 8.74 2wb5B1 LEU 135 HA 0.12 0.42 1.06 -0.75 4.35 5.19 2wb5B1 LEU 135 HB2 0.29 -0.04 -0.16 -0.04 1.64 1.70 2wb5B1 LEU 135 HB3 0.19 -0.05 0.06 -0.04 1.64 1.80 2wb5B1 LEU 135 HG 0.08 0.11 -0.05 -0.04 1.64 1.74 2wb5B1 LEU 135 HD13 0.11 -0.02 -0.11 -0.04 0.93 0.87 2wb5B1 LEU 135 HD23 0.11 -0.01 -0.34 -0.04 0.89 0.61 2wb5B1 VAL 136 H 0.07 0.47 0.29 -0.55 8.24 8.52 2wb5B1 VAL 136 HA 0.07 0.31 1.21 -0.75 4.13 4.96 2wb5B1 VAL 136 HB 0.05 -0.04 0.07 -0.04 2.12 2.16 2wb5B1 VAL 136 HG13 0.05 0.03 -0.02 -0.04 0.97 1.00 2wb5B1 VAL 136 HG23 0.05 0.02 -0.05 -0.04 0.95 0.93 2wb5B1 SER 137 H 0.09 0.68 0.33 -0.55 8.46 9.01 2wb5B1 SER 137 HA 0.19 0.28 1.20 -0.75 4.49 5.40 2wb5B1 SER 137 HB2 0.13 0.03 0.08 -0.04 3.95 4.14 2wb5B1 SER 137 HB3 0.11 -0.00 0.05 -0.04 3.93 4.05 2wb5B1 ASN 138 H 0.19 0.88 0.28 -0.55 8.53 9.33 2wb5B1 ASN 138 HA 0.18 -0.01 0.84 -0.75 4.76 5.02 2wb5B1 ASN 138 HB2 0.07 0.05 -0.36 -0.04 2.88 2.59 2wb5B1 ASN 138 HB3 0.03 0.07 -0.04 -0.04 2.79 2.82 2wb5B1 ASN 138 HD21 0.05 -0.03 -0.01 -0.04 7.03 7.00 2wb5B1 ASN 138 HD22 0.09 0.10 0.12 -0.04 7.74 8.01 2wb5B1 ASP 139 H -0.03 0.09 0.12 -0.55 8.40 8.03 2wb5B1 ASP 139 HA -1.08 -0.05 0.16 -0.75 4.63 2.91 2wb5B1 ASP 139 HB2 -0.22 0.03 0.06 -0.04 2.71 2.54 2wb5B1 ASP 139 HB3 -0.09 -0.03 0.16 -0.04 2.70 2.71 2wb5B1 GLY 140 H -2.11 0.12 -0.07 -0.55 8.43 5.82 2wb5B1 GLY 140 HA2 -0.34 -0.01 0.37 -0.51 4.01 3.51 2wb5B1 GLY 140 HA3 -0.25 0.15 0.58 -0.51 4.01 3.98 2wb5B1 LYS 141 H -0.23 0.39 -0.34 -0.55 8.42 7.69 2wb5B1 LYS 141 HA 0.01 0.25 1.02 -0.75 4.32 4.84 2wb5B1 LYS 141 HB2 -0.04 0.28 0.11 -0.04 1.87 2.18 2wb5B1 LYS 141 HB3 0.01 -0.04 -0.05 -0.04 1.79 1.67 2wb5B1 LYS 141 HG2 -0.01 -0.09 -0.05 -0.04 1.46 1.26 2wb5B1 LYS 141 HG3 -0.04 0.01 -0.18 -0.04 1.46 1.21 2wb5B1 LYS 141 HD2 -0.04 0.02 -0.05 -0.04 1.69 1.58 2wb5B1 LYS 141 HD3 -0.02 0.08 -0.04 -0.04 1.68 1.65 2wb5B1 LYS 141 HE2 -0.02 -0.01 -0.10 -0.04 2.99 2.82 2wb5B1 LYS 141 HE3 -0.01 -0.04 -0.10 -0.04 2.99 2.80 2wb5B1 ILE 142 H 0.06 0.59 0.39 -0.55 8.25 8.73 2wb5B1 ILE 142 HA 0.11 0.30 1.00 -0.75 4.18 4.83 2wb5B1 ILE 142 HB -0.04 -0.05 0.18 -0.04 1.89 1.94 2wb5B1 ILE 142 HG12 0.22 0.05 -0.04 -0.04 1.49 1.67 2wb5B1 ILE 142 HG13 0.27 0.02 -0.01 -0.04 1.21 1.45 2wb5B1 ILE 142 HG23 -0.08 -0.01 -0.18 -0.04 0.93 0.62 2wb5B1 ILE 142 HD13 0.26 -0.00 -0.17 -0.04 0.88 0.93 2wb5B1 ALA 143 H 0.04 0.88 0.31 -0.55 8.40 9.08 2wb5B1 ALA 143 HA -0.01 0.18 1.07 -0.75 4.34 4.83 2wb5B1 ALA 143 HB3 0.02 -0.01 -0.06 -0.04 1.41 1.32 2wb5B1 ILE 144 H -0.02 0.58 0.25 -0.55 8.25 8.52 2wb5B1 ILE 144 HA 0.06 0.33 1.09 -0.75 4.18 4.91 2wb5B1 ILE 144 HB -0.08 -0.01 0.18 -0.04 1.89 1.93 2wb5B1 ILE 144 HG12 -0.03 0.07 -0.14 -0.04 1.49 1.36 2wb5B1 ILE 144 HG13 -0.07 -0.04 -0.48 -0.04 1.21 0.58 2wb5B1 ILE 144 HG23 -0.05 -0.03 -0.16 -0.04 0.93 0.66 2wb5B1 ILE 144 HD13 -0.25 -0.01 -0.20 -0.04 0.88 0.38 2wb5B1 GLU 145 H 0.11 0.71 0.25 -0.55 8.60 9.13 2wb5B1 GLU 145 HA 0.05 0.38 1.06 -0.75 4.29 5.03 2wb5B1 GLU 145 HB2 0.04 0.01 -0.13 -0.04 2.09 1.97 2wb5B1 GLU 145 HB3 0.07 -0.01 0.08 -0.04 1.99 2.09 2wb5B1 GLU 145 HG2 0.07 -0.04 -0.41 -0.04 2.34 1.92 2wb5B1 GLU 145 HG3 0.05 0.04 -0.28 -0.04 2.34 2.10 2wb5B1 GLY 146 H 0.07 0.37 0.30 -0.55 8.43 8.63 2wb5B1 GLY 146 HA2 0.22 0.23 0.87 -0.51 4.01 4.83 2wb5B1 GLY 146 HA3 0.12 -0.05 0.29 -0.51 4.01 3.86 2wb5B1 LYS 147 H 0.16 0.76 0.31 -0.55 8.42 9.09 2wb5B1 LYS 147 HA 0.06 0.07 0.63 -0.75 4.32 4.33 2wb5B1 LYS 147 HB2 0.06 0.13 0.07 -0.04 1.87 2.09 2wb5B1 LYS 147 HB3 0.09 -0.07 0.18 -0.04 1.79 1.95 2wb5B1 LYS 147 HG2 0.02 0.12 -0.22 -0.04 1.46 1.34 2wb5B1 LYS 147 HG3 0.04 -0.15 -0.22 -0.04 1.46 1.09 2wb5B1 LYS 147 HD2 0.03 -0.16 0.15 -0.04 1.69 1.66 2wb5B1 LYS 147 HD3 0.01 0.22 -0.00 -0.04 1.68 1.87 2wb5B1 LYS 147 HE2 -0.01 0.06 0.05 -0.04 2.99 3.06 2wb5B1 LYS 147 HE3 0.01 -0.14 0.02 -0.04 2.99 2.84 2wb5B1 ASP 148 H 0.10 0.07 0.14 -0.55 8.40 8.16 2wb5B1 ASP 148 HA 0.04 0.24 0.59 -0.75 4.63 4.75 2wb5B1 ASP 148 HB2 0.04 -0.09 0.28 -0.04 2.71 2.90 2wb5B1 ASP 148 HB3 0.04 0.21 0.14 -0.04 2.70 3.04 2wb5B1 GLY 149 H 0.02 0.28 0.20 -0.55 8.43 8.38 2wb5B1 GLY 149 HA2 0.03 0.02 0.47 -0.51 4.01 4.02 2wb5B1 GLY 149 HA3 0.01 0.12 0.37 -0.51 4.01 4.00 2wb5B1 ASP 150 H 0.01 0.06 -0.05 -0.55 8.40 7.88 2wb5B1 ASP 150 HA -0.18 0.19 0.52 -0.75 4.63 4.40 2wb5B1 ASP 150 HB2 0.08 -0.19 0.15 -0.04 2.71 2.70 2wb5B1 ASP 150 HB3 0.05 0.20 0.04 -0.04 2.70 2.96 2wb5B1 GLY 151 H 0.11 -0.13 -0.25 -0.55 8.43 7.62 2wb5B1 GLY 151 HA2 0.41 0.40 0.25 -0.51 4.01 4.56 2wb5B1 GLY 151 HA3 0.26 0.09 0.23 -0.51 4.01 4.08 2wb5B1 THR 152 H 0.07 0.27 -0.14 -0.55 8.28 7.94 2wb5B1 THR 152 HA 0.03 0.07 0.31 -0.75 4.39 4.05 2wb5B1 THR 152 HB 0.03 0.02 0.15 -0.04 4.32 4.48 2wb5B1 THR 152 HG23 -0.00 -0.01 -0.13 -0.04 1.22 1.04 2wb5B1 PHE 153 H 0.08 0.48 -0.07 -0.55 8.34 8.27 2wb5B1 PHE 153 HA -0.12 -0.07 0.47 -0.75 4.62 4.15 2wb5B1 PHE 153 HB2 -0.16 -0.15 0.07 -0.04 3.15 2.86 2wb5B1 PHE 153 HB3 -0.39 0.24 0.14 -0.04 3.06 3.01 2wb5B1 PHE 153 HD2 -0.37 -0.05 -0.35 -0.04 7.28 6.46 2wb5B1 PHE 153 HE2 0.03 0.09 -0.01 -0.04 7.38 7.45 2wb5B1 PHE 153 HZ 0.00 -0.03 0.01 -0.04 7.32 7.26 2wb5B1 TYR 154 H -0.07 0.44 -0.27 -0.55 8.29 7.84 2wb5B1 TYR 154 HA -0.21 0.11 0.47 -0.75 4.56 4.18 2wb5B1 TYR 154 HB2 0.12 0.07 0.08 -0.04 3.06 3.29 2wb5B1 TYR 154 HB3 -0.12 -0.02 -0.01 -0.04 2.98 2.79 2wb5B1 TYR 154 HD2 0.23 0.04 -0.03 -0.04 7.15 7.35 2wb5B1 TYR 154 HE2 0.27 0.00 -0.02 -0.04 6.85 7.06 2wb5B1 GLY 155 H -0.35 0.42 -0.27 -0.55 8.43 7.68 2wb5B1 GLY 155 HA2 -1.09 0.03 0.30 -0.51 4.01 2.73 2wb5B1 GLY 155 HA3 -0.48 0.01 0.22 -0.51 4.01 3.25 2wb5B1 VAL 156 H -0.24 0.46 -0.16 -0.55 8.24 7.75 2wb5B1 VAL 156 HA -0.09 -0.02 0.41 -0.75 4.13 3.68 2wb5B1 VAL 156 HB -0.32 0.20 0.15 -0.04 2.12 2.11 2wb5B1 VAL 156 HG13 -0.16 0.00 -0.21 -0.04 0.97 0.56 2wb5B1 VAL 156 HG23 -0.12 0.02 -0.06 -0.04 0.95 0.75 2wb5B1 GLN 157 H -0.34 0.40 -0.29 -0.55 8.47 7.70 2wb5B1 GLN 157 HA -0.26 -0.02 0.41 -0.75 4.36 3.74 2wb5B1 GLN 157 HB2 -0.21 0.18 0.10 -0.04 2.15 2.17 2wb5B1 GLN 157 HB3 -0.21 0.10 0.04 -0.04 2.02 1.91 2wb5B1 GLN 157 HG2 -0.50 0.16 0.08 -0.04 2.40 2.11 2wb5B1 GLN 157 HG3 -0.12 0.23 0.02 -0.04 2.39 2.48 2wb5B1 GLN 157 HE21 -0.47 -0.08 -0.08 -0.04 6.97 6.30 2wb5B1 GLN 157 HE22 -1.85 0.04 -0.08 -0.04 7.69 5.76 2wb5B1 THR 158 H -0.22 0.37 -0.25 -0.55 8.28 7.62 2wb5B1 THR 158 HA -0.13 0.08 0.35 -0.75 4.39 3.94 2wb5B1 THR 158 HB -0.02 0.04 0.03 -0.04 4.32 4.33 2wb5B1 THR 158 HG23 0.03 -0.02 -0.12 -0.04 1.22 1.07 2wb5B1 PHE 159 H -0.01 0.52 -0.20 -0.55 8.34 8.10 2wb5B1 PHE 159 HA -0.13 -0.02 0.35 -0.75 4.62 4.06 2wb5B1 PHE 159 HB2 -0.12 -0.05 0.02 -0.04 3.15 2.96 2wb5B1 PHE 159 HB3 -0.22 0.11 0.18 -0.04 3.06 3.09 2wb5B1 PHE 159 HD2 -0.20 0.03 -0.05 -0.04 7.28 7.02 2wb5B1 PHE 159 HE2 -0.01 -0.02 -0.10 -0.04 7.38 7.20 2wb5B1 PHE 159 HZ 0.10 -0.02 -0.12 -0.04 7.32 7.24 2wb5B1 LYS 160 H -0.37 0.57 -0.18 -0.55 8.42 7.89 2wb5B1 LYS 160 HA -1.43 -0.06 0.37 -0.75 4.32 2.44 2wb5B1 LYS 160 HB2 -0.32 0.17 0.11 -0.04 1.87 1.78 2wb5B1 LYS 160 HB3 -0.49 -0.08 0.05 -0.04 1.79 1.22 2wb5B1 LYS 160 HG2 -0.79 -0.13 0.02 -0.04 1.46 0.53 2wb5B1 LYS 160 HG3 -0.33 0.32 0.06 -0.04 1.46 1.48 2wb5B1 LYS 160 HD2 -0.14 -0.08 -0.01 -0.04 1.69 1.42 2wb5B1 LYS 160 HD3 -0.17 -0.06 -0.15 -0.04 1.68 1.26 2wb5B1 LYS 160 HE2 -0.17 0.11 0.02 -0.04 2.99 2.91 2wb5B1 LYS 160 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2wb5B1 GLN 161 H -0.24 0.41 -0.20 -0.55 8.47 7.89 2wb5B1 GLN 161 HA -0.11 0.05 0.64 -0.75 4.36 4.18 2wb5B1 GLN 161 HB2 -0.11 0.03 0.09 -0.04 2.15 2.12 2wb5B1 GLN 161 HB3 -0.07 0.07 0.14 -0.04 2.02 2.12 2wb5B1 GLN 161 HG2 -0.08 -0.07 0.04 -0.04 2.40 2.24 2wb5B1 GLN 161 HG3 -0.15 0.21 0.10 -0.04 2.39 2.52 2wb5B1 GLN 161 HE21 -0.12 0.14 0.16 -0.04 6.97 7.11 2wb5B1 GLN 161 HE22 -0.07 -0.05 0.05 -0.04 7.69 7.58 2wb5B1 LEU 162 H -0.23 0.41 -0.26 -0.55 8.37 7.75 2wb5B1 LEU 162 HA -0.09 0.04 0.49 -0.75 4.35 4.04 2wb5B1 LEU 162 HB2 -0.13 0.10 0.12 -0.04 1.64 1.69 2wb5B1 LEU 162 HB3 -0.08 -0.11 0.04 -0.04 1.64 1.45 2wb5B1 LEU 162 HG -0.06 0.12 -0.07 -0.04 1.64 1.59 2wb5B1 LEU 162 HD13 0.03 -0.05 -0.21 -0.04 0.93 0.67 2wb5B1 LEU 162 HD23 -0.02 -0.03 -0.06 -0.04 0.89 0.74 2wb5B1 VAL 163 H -0.29 0.32 -0.15 -0.55 8.24 7.57 2wb5B1 VAL 163 HA -0.12 0.28 0.62 -0.75 4.13 4.16 2wb5B1 VAL 163 HB -0.15 0.08 0.10 -0.04 2.12 2.11 2wb5B1 VAL 163 HG13 0.02 -0.05 -0.27 -0.04 0.97 0.63 2wb5B1 VAL 163 HG23 -0.42 0.02 -0.11 -0.04 0.95 0.40 2wb5B1 LYS 164 H -0.06 0.74 0.26 -0.55 8.42 8.81 2wb5B1 LYS 164 HA -0.02 0.10 0.69 -0.75 4.32 4.33 2wb5B1 LYS 164 HB2 -0.04 0.05 0.12 -0.04 1.87 1.97 2wb5B1 LYS 164 HB3 -0.03 -0.11 0.01 -0.04 1.79 1.62 2wb5B1 LYS 164 HG2 -0.04 0.18 -0.36 -0.04 1.46 1.20 2wb5B1 LYS 164 HG3 -0.03 -0.10 -0.02 -0.04 1.46 1.26 2wb5B1 LYS 164 HD2 -0.02 -0.15 0.05 -0.04 1.69 1.53 2wb5B1 LYS 164 HD3 -0.02 -0.02 0.24 -0.04 1.68 1.85 2wb5B1 LYS 164 HE2 -0.01 -0.11 0.06 -0.04 2.99 2.88 2wb5B1 LYS 164 HE3 -0.03 0.33 0.00 -0.04 2.99 3.25 2wb5B1 GLU 165 H -0.03 0.20 0.09 -0.55 8.60 8.31 2wb5B1 GLU 165 HA -0.03 0.04 0.35 -0.75 4.29 3.90 2wb5B1 GLU 165 HB2 -0.02 0.24 0.21 -0.04 2.09 2.48 2wb5B1 GLU 165 HB3 -0.02 -0.04 0.23 -0.04 1.99 2.12 2wb5B1 GLU 165 HG2 -0.02 -0.04 -0.35 -0.04 2.34 1.89 2wb5B1 GLU 165 HG3 -0.02 -0.01 -0.07 -0.04 2.34 2.21 2wb5B1 SER 166 H -0.02 0.11 -0.22 -0.55 8.46 7.78 2wb5B1 SER 166 HA 0.01 0.05 0.29 -0.75 4.49 4.09 2wb5B1 SER 166 HB2 0.00 0.41 0.54 -0.04 3.95 4.86 2wb5B1 SER 166 HB3 0.03 -0.15 0.23 -0.04 3.93 3.99 2wb5B1 ASN 167 H -0.03 0.29 -0.73 -0.55 8.53 7.51 2wb5B1 ASN 167 HA -0.07 0.18 0.68 -0.75 4.76 4.80 2wb5B1 ASN 167 HB2 -0.04 0.19 0.14 -0.04 2.88 3.13 2wb5B1 ASN 167 HB3 -0.05 0.08 -0.07 -0.04 2.79 2.70 2wb5B1 ASN 167 HD21 0.00 -0.10 -0.07 -0.04 7.03 6.82 2wb5B1 ASN 167 HD22 -0.01 0.08 -0.20 -0.04 7.74 7.57 2wb5B1 ILE 168 H -0.26 0.48 0.36 -0.55 8.25 8.28 2wb5B1 ILE 168 HA -0.14 0.38 0.90 -0.75 4.18 4.57 2wb5B1 ILE 168 HB -0.17 -0.03 -0.25 -0.04 1.89 1.40 2wb5B1 ILE 168 HG12 -0.12 0.19 -0.01 -0.04 1.49 1.51 2wb5B1 ILE 168 HG13 -0.11 0.07 -0.19 -0.04 1.21 0.94 2wb5B1 ILE 168 HG23 -0.69 -0.01 -0.09 -0.04 0.93 0.09 2wb5B1 ILE 168 HD13 0.05 -0.05 -0.08 -0.04 0.88 0.76 2wb5B1 PRO 169 HA -0.06 0.13 0.46 -0.51 4.44 4.46 2wb5B1 PRO 169 HB2 -0.02 0.01 -0.14 -0.04 2.28 2.09 2wb5B1 PRO 169 HB3 -0.03 -0.16 0.03 -0.04 2.02 1.82 2wb5B1 PRO 169 HG2 -0.03 -0.01 -0.05 -0.04 2.03 1.90 2wb5B1 PRO 169 HG3 -0.04 0.03 0.06 -0.04 2.03 2.04 2wb5B1 PRO 169 HD2 -0.09 0.13 0.24 -0.04 3.68 3.92 2wb5B1 PRO 169 HD3 -0.07 0.33 0.28 -0.04 3.65 4.14 2wb5B1 GLU 170 H 0.02 0.11 0.04 -0.55 8.60 8.22 2wb5B1 GLU 170 HA 0.08 0.33 1.03 -0.75 4.29 4.97 2wb5B1 GLU 170 HB2 0.08 -0.29 0.26 -0.04 2.09 2.10 2wb5B1 GLU 170 HB3 0.11 0.13 0.18 -0.04 1.99 2.37 2wb5B1 GLU 170 HG2 0.39 0.17 -0.06 -0.04 2.34 2.80 2wb5B1 GLU 170 HG3 0.21 -0.05 -0.01 -0.04 2.34 2.44 2wb5B1 VAL 171 H 0.07 0.31 0.36 -0.55 8.24 8.43 2wb5B1 VAL 171 HA 0.04 0.28 1.18 -0.75 4.13 4.87 2wb5B1 VAL 171 HB 0.03 0.04 -0.03 -0.04 2.12 2.12 2wb5B1 VAL 171 HG13 0.01 -0.03 -0.45 -0.04 0.97 0.47 2wb5B1 VAL 171 HG23 0.04 0.02 -0.17 -0.04 0.95 0.81 2wb5B1 ASN 172 H 0.03 0.49 0.39 -0.55 8.53 8.89 2wb5B1 ASN 172 HA 0.05 0.19 0.95 -0.75 4.76 5.19 2wb5B1 ASN 172 HB2 0.03 -0.07 0.18 -0.04 2.88 2.98 2wb5B1 ASN 172 HB3 0.03 -0.01 0.03 -0.04 2.79 2.80 2wb5B1 ASN 172 HD21 0.03 0.01 -0.05 -0.04 7.03 6.98 2wb5B1 ASN 172 HD22 0.03 -0.04 -0.03 -0.04 7.74 7.66 2wb5B1 ILE 173 H 0.05 0.46 0.28 -0.55 8.25 8.49 2wb5B1 ILE 173 HA 0.02 0.40 1.16 -0.75 4.18 5.01 2wb5B1 ILE 173 HB 0.10 -0.05 0.15 -0.04 1.89 2.05 2wb5B1 ILE 173 HG12 0.04 0.07 0.00 -0.04 1.49 1.56 2wb5B1 ILE 173 HG13 0.05 -0.12 -0.46 -0.04 1.21 0.64 2wb5B1 ILE 173 HG23 -0.00 0.01 -0.25 -0.04 0.93 0.65 2wb5B1 ILE 173 HD13 0.09 0.00 -0.13 -0.04 0.88 0.80 2wb5B1 THR 174 H -0.02 0.39 0.32 -0.55 8.28 8.43 2wb5B1 THR 174 HA -0.10 0.30 0.73 -0.75 4.39 4.57 2wb5B1 THR 174 HB 0.05 -0.03 0.09 -0.04 4.32 4.38 2wb5B1 THR 174 HG23 0.01 -0.00 -0.02 -0.04 1.22 1.17 2wb5B1 ASP 175 H -0.15 0.37 0.30 -0.55 8.40 8.36 2wb5B1 ASP 175 HA -0.21 -0.05 0.85 -0.75 4.63 4.47 2wb5B1 ASP 175 HB2 -0.22 0.08 -0.52 -0.04 2.71 2.01 2wb5B1 ASP 175 HB3 -0.88 0.05 -0.10 -0.04 2.70 1.73 2wb5B1 TYR 176 H -0.56 0.35 0.28 -0.55 8.29 7.81 2wb5B1 TYR 176 HA -0.27 0.18 0.44 -0.75 4.56 4.15 2wb5B1 TYR 176 HB2 -0.25 0.17 0.03 -0.04 3.06 2.96 2wb5B1 TYR 176 HB3 -0.13 -0.07 0.03 -0.04 2.98 2.77 2wb5B1 TYR 176 HD2 -0.19 0.14 -0.32 -0.04 7.15 6.74 2wb5B1 TYR 176 HE2 -0.10 0.01 -0.08 -0.04 6.85 6.63 2wb5B1 PRO 177 HA -1.78 0.20 0.66 -0.51 4.44 3.02 2wb5B1 PRO 177 HB2 -0.36 0.24 0.05 -0.04 2.28 2.17 2wb5B1 PRO 177 HB3 -0.90 0.04 0.12 -0.04 2.02 1.23 2wb5B1 PRO 177 HG2 -0.24 -0.02 -0.08 -0.04 2.03 1.65 2wb5B1 PRO 177 HG3 -0.21 0.05 0.05 -0.04 2.03 1.89 2wb5B1 PRO 177 HD2 -0.21 0.05 0.11 -0.04 3.68 3.59 2wb5B1 PRO 177 HD3 -0.53 0.12 0.05 -0.04 3.65 3.26 2wb5B1 THR 178 H -0.41 0.46 0.36 -0.55 8.28 8.15 2wb5B1 THR 178 HA -0.14 0.02 0.68 -0.75 4.39 4.20 2wb5B1 THR 178 HB -0.21 0.15 0.01 -0.04 4.32 4.23 2wb5B1 THR 178 HG23 -0.13 -0.03 -0.06 -0.04 1.22 0.96 2wb5B1 VAL 179 H -0.17 0.44 0.16 -0.55 8.24 8.13 2wb5B1 VAL 179 HA -0.05 0.12 0.72 -0.75 4.13 4.17 2wb5B1 VAL 179 HB -0.07 0.14 0.06 -0.04 2.12 2.21 2wb5B1 VAL 179 HG13 0.06 -0.06 -0.33 -0.04 0.97 0.60 2wb5B1 VAL 179 HG23 -0.14 -0.02 -0.10 -0.04 0.95 0.66 2wb5B1 SER 180 H -0.00 0.17 0.16 -0.55 8.46 8.24 2wb5B1 SER 180 HA -0.03 0.13 0.33 -0.75 4.49 4.16 2wb5B1 SER 180 HB2 0.03 0.09 0.13 -0.04 3.95 4.15 2wb5B1 SER 180 HB3 0.02 -0.05 0.05 -0.04 3.93 3.91 2wb5B1 ALA 181 H -0.08 0.30 0.08 -0.55 8.40 8.15 2wb5B1 ALA 181 HA -0.16 0.20 0.86 -0.75 4.34 4.48 2wb5B1 ALA 181 HB3 -0.81 -0.01 0.04 -0.04 1.41 0.58 2wb5B1 ARG 182 H -0.09 0.20 0.07 -0.55 8.46 8.09 2wb5B1 ARG 182 HA 0.08 0.25 0.92 -0.75 4.34 4.84 2wb5B1 ARG 182 HB2 0.06 -0.01 0.17 -0.04 1.90 2.08 2wb5B1 ARG 182 HB3 0.10 0.02 -0.02 -0.04 1.80 1.85 2wb5B1 ARG 182 HG2 0.03 -0.05 -0.26 -0.04 1.67 1.36 2wb5B1 ARG 182 HG3 0.01 -0.07 -0.59 -0.04 1.67 0.99 2wb5B1 ARG 182 HD2 0.17 -0.07 -0.26 -0.04 3.22 3.01 2wb5B1 ARG 182 HD3 0.06 0.09 -0.08 -0.04 3.22 3.25 2wb5B1 GLY 183 H 0.04 0.46 0.33 -0.55 8.43 8.71 2wb5B1 GLY 183 HA2 -0.15 0.05 0.60 -0.51 4.01 4.01 2wb5B1 GLY 183 HA3 -0.10 0.21 0.40 -0.51 4.01 4.01 2wb5B1 ILE 184 H -0.11 0.73 0.35 -0.55 8.25 8.67 2wb5B1 ILE 184 HA -0.09 0.17 1.08 -0.75 4.18 4.59 2wb5B1 ILE 184 HB -0.08 0.02 0.09 -0.04 1.89 1.88 2wb5B1 ILE 184 HG12 0.32 -0.04 -0.10 -0.04 1.49 1.63 2wb5B1 ILE 184 HG13 0.11 0.05 -0.04 -0.04 1.21 1.29 2wb5B1 ILE 184 HG23 0.25 -0.03 -0.27 -0.04 0.93 0.84 2wb5B1 ILE 184 HD13 -0.34 0.01 -0.35 -0.04 0.88 0.15 2wb5B1 VAL 185 H -0.30 0.68 0.11 -0.55 8.24 8.18 2wb5B1 VAL 185 HA -0.40 0.14 0.88 -0.75 4.13 3.99 2wb5B1 VAL 185 HB -0.59 0.02 -0.16 -0.04 2.12 1.35 2wb5B1 VAL 185 HG13 -1.50 -0.02 -0.22 -0.04 0.97 -0.81 2wb5B1 VAL 185 HG23 -0.90 -0.00 -0.34 -0.04 0.95 -0.33 2wb5B1 GLU 186 H -0.41 0.45 0.03 -0.55 8.60 8.13 2wb5B1 GLU 186 HA -0.60 0.05 0.64 -0.75 4.29 3.62 2wb5B1 GLU 186 HB2 -0.31 0.03 0.06 -0.04 2.09 1.83 2wb5B1 GLU 186 HB3 -0.43 0.01 0.24 -0.04 1.99 1.77 2wb5B1 GLU 186 HG2 -0.97 -0.05 -0.16 -0.04 2.34 1.12 2wb5B1 GLU 186 HG3 -1.28 0.02 -0.02 -0.04 2.34 1.02 2wb5B1 GLY 187 H -0.44 0.26 0.04 -0.55 8.43 7.75 2wb5B1 GLY 187 HA2 -0.43 0.42 0.56 -0.51 4.01 4.06 2wb5B1 GLY 187 HA3 -0.28 0.02 0.08 -0.51 4.01 3.32 2wb5B1 PHE 188 H -1.02 0.06 -0.06 -0.55 8.34 6.76 2wb5B1 PHE 188 HA -0.00 0.16 0.60 -0.75 4.62 4.62 2wb5B1 PHE 188 HB2 0.01 0.00 0.10 -0.04 3.15 3.22 2wb5B1 PHE 188 HB3 -0.05 0.07 0.01 -0.04 3.06 3.05 2wb5B1 PHE 188 HD2 -0.19 0.15 -0.44 -0.04 7.28 6.76 2wb5B1 PHE 188 HE2 -0.66 0.12 -0.39 -0.04 7.38 6.41 2wb5B1 PHE 188 HZ -0.71 -0.05 -0.08 -0.04 7.32 6.44 2wb5B1 TYR 189 H 0.40 0.08 0.13 -0.55 8.29 8.36 2wb5B1 TYR 189 HA 0.08 0.09 0.74 -0.75 4.56 4.72 2wb5B1 TYR 189 HB2 0.13 -0.03 0.06 -0.04 3.06 3.18 2wb5B1 TYR 189 HB3 0.09 0.02 0.03 -0.04 2.98 3.08 2wb5B1 TYR 189 HD2 0.08 -0.04 -0.02 -0.04 7.15 7.13 2wb5B1 TYR 189 HE2 0.01 0.02 -0.05 -0.04 6.85 6.79 2wb5B1 GLY 190 H 0.22 0.12 0.07 -0.55 8.43 8.29 2wb5B1 GLY 190 HA2 0.14 0.03 0.27 -0.51 4.01 3.94 2wb5B1 GLY 190 HA3 0.15 0.16 0.72 -0.51 4.01 4.54 2wb5B1 THR 191 H 0.10 0.09 0.08 -0.55 8.28 8.01 2wb5B1 THR 191 HA 0.12 0.08 0.32 -0.75 4.39 4.16 2wb5B1 THR 191 HB 0.12 -0.03 0.10 -0.04 4.32 4.47 2wb5B1 THR 191 HG23 0.12 0.06 -0.08 -0.04 1.22 1.28 2wb5B1 PRO 192 HA 0.06 0.01 0.32 -0.51 4.44 4.31 2wb5B1 PRO 192 HB2 0.13 0.07 -0.08 -0.04 2.28 2.36 2wb5B1 PRO 192 HB3 -0.05 -0.01 0.04 -0.04 2.02 1.96 2wb5B1 PRO 192 HG2 0.08 0.05 -0.08 -0.04 2.03 2.04 2wb5B1 PRO 192 HG3 -0.01 -0.06 -0.13 -0.04 2.03 1.79 2wb5B1 PRO 192 HD2 0.11 0.04 0.13 -0.04 3.68 3.93 2wb5B1 PRO 192 HD3 0.09 0.19 0.14 -0.04 3.65 4.03 2wb5B1 TRP 193 H 0.21 0.06 0.10 -0.55 7.97 7.79 2wb5B1 TRP 193 HA 0.14 0.04 0.46 -0.75 4.62 4.51 2wb5B1 TRP 193 HB2 0.15 -0.02 0.07 -0.04 3.23 3.39 2wb5B1 TRP 193 HB3 0.11 0.01 -0.05 -0.04 3.23 3.26 2wb5B1 TRP 193 HD1 0.19 0.14 0.03 -0.04 7.22 7.53 2wb5B1 TRP 193 HE1 0.04 0.16 -0.24 -0.04 10.20 10.12 2wb5B1 TRP 193 HE3 0.13 -0.01 -0.08 -0.04 7.59 7.58 2wb5B1 TRP 193 HZ2 0.15 0.01 -0.12 -0.04 7.44 7.44 2wb5B1 TRP 193 HZ3 0.27 0.03 -0.09 -0.04 7.13 7.29 2wb5B1 TRP 193 HH2 0.27 0.04 -0.10 -0.04 7.19 7.36 2wb5B1 THR 194 H 0.21 0.05 0.18 -0.55 8.28 8.17 2wb5B1 THR 194 HA 0.19 0.19 0.49 -0.75 4.39 4.51 2wb5B1 THR 194 HB 0.11 -0.04 0.16 -0.04 4.32 4.51 2wb5B1 THR 194 HG23 0.10 0.05 0.07 -0.04 1.22 1.40 2wb5B1 HIS 195 H 0.23 0.17 0.15 -0.55 8.41 8.41 2wb5B1 HIS 195 HA 0.12 0.16 0.47 -0.75 4.63 4.63 2wb5B1 HIS 195 HB2 0.08 0.05 0.13 -0.04 3.26 3.48 2wb5B1 HIS 195 HB3 0.05 -0.07 0.15 -0.04 3.20 3.29 2wb5B1 HIS 195 HD2 0.01 -0.01 -0.08 -0.04 6.97 6.85 2wb5B1 HIS 195 HE1 -0.00 0.24 -0.00 -0.04 7.75 7.94 2wb5B1 GLN 196 H 0.09 0.11 -0.03 -0.55 8.47 8.08 2wb5B1 GLN 196 HA -0.14 0.12 0.41 -0.75 4.36 4.00 2wb5B1 GLN 196 HB2 -0.00 -0.05 0.04 -0.04 2.15 2.10 2wb5B1 GLN 196 HB3 -0.04 0.08 -0.00 -0.04 2.02 2.01 2wb5B1 GLN 196 HG2 0.07 -0.07 0.06 -0.04 2.40 2.42 2wb5B1 GLN 196 HG3 0.02 0.06 0.02 -0.04 2.39 2.44 2wb5B1 GLN 196 HE21 -0.04 0.07 -0.01 -0.04 6.97 6.95 2wb5B1 GLN 196 HE22 -0.05 -0.01 0.02 -0.04 7.69 7.62 2wb5B1 ASP 197 H -0.03 -0.00 -0.41 -0.55 8.40 7.42 2wb5B1 ASP 197 HA -0.21 0.07 0.48 -0.75 4.63 4.22 2wb5B1 ASP 197 HB2 -0.02 0.20 0.04 -0.04 2.71 2.90 2wb5B1 ASP 197 HB3 -0.48 0.03 -0.07 -0.04 2.70 2.14 2wb5B1 ARG 198 H -0.01 0.51 -0.20 -0.55 8.46 8.21 2wb5B1 ARG 198 HA -0.06 0.02 0.38 -0.75 4.34 3.93 2wb5B1 ARG 198 HB2 0.06 0.12 0.15 -0.04 1.90 2.18 2wb5B1 ARG 198 HB3 0.03 -0.00 -0.03 -0.04 1.80 1.76 2wb5B1 ARG 198 HG2 0.40 -0.03 -0.03 -0.04 1.67 1.97 2wb5B1 ARG 198 HG3 0.43 -0.06 -0.09 -0.04 1.67 1.91 2wb5B1 ARG 198 HD2 0.34 0.02 -0.16 -0.04 3.22 3.38 2wb5B1 ARG 198 HD3 0.47 -0.01 -0.06 -0.04 3.22 3.57 2wb5B1 LEU 199 H -0.21 0.40 -0.18 -0.55 8.37 7.83 2wb5B1 LEU 199 HA -0.14 0.09 0.38 -0.75 4.35 3.92 2wb5B1 LEU 199 HB2 -0.18 0.05 0.07 -0.04 1.64 1.54 2wb5B1 LEU 199 HB3 -0.12 0.02 -0.02 -0.04 1.64 1.48 2wb5B1 LEU 199 HG -0.53 0.04 -0.06 -0.04 1.64 1.04 2wb5B1 LEU 199 HD13 -0.16 -0.02 -0.07 -0.04 0.93 0.63 2wb5B1 LEU 199 HD23 -0.11 0.00 -0.11 -0.04 0.89 0.63 2wb5B1 ASP 200 H -0.18 0.34 -0.34 -0.55 8.40 7.68 2wb5B1 ASP 200 HA -0.12 0.07 0.46 -0.75 4.63 4.29 2wb5B1 ASP 200 HB2 -0.15 0.01 0.09 -0.04 2.71 2.62 2wb5B1 ASP 200 HB3 -0.23 0.09 0.14 -0.04 2.70 2.66 2wb5B1 GLN 201 H -0.30 0.44 -0.17 -0.55 8.47 7.90 2wb5B1 GLN 201 HA -0.33 0.04 0.32 -0.75 4.36 3.63 2wb5B1 GLN 201 HB2 -0.36 0.08 0.11 -0.04 2.15 1.94 2wb5B1 GLN 201 HB3 -0.63 -0.02 -0.07 -0.04 2.02 1.26 2wb5B1 GLN 201 HG2 -0.60 0.09 -0.01 -0.04 2.40 1.84 2wb5B1 GLN 201 HG3 -0.95 -0.09 -0.08 -0.04 2.39 1.23 2wb5B1 GLN 201 HE21 -0.32 0.12 -0.07 -0.04 6.97 6.66 2wb5B1 GLN 201 HE22 -0.53 -0.11 -0.17 -0.04 7.69 6.84 2wb5B1 ILE 202 H -0.31 0.48 -0.26 -0.55 8.25 7.60 2wb5B1 ILE 202 HA -0.32 0.02 0.27 -0.75 4.18 3.39 2wb5B1 ILE 202 HB -0.11 0.06 0.06 -0.04 1.89 1.86 2wb5B1 ILE 202 HG12 0.02 -0.02 -0.08 -0.04 1.49 1.37 2wb5B1 ILE 202 HG13 -0.30 -0.04 -0.01 -0.04 1.21 0.82 2wb5B1 ILE 202 HG23 0.03 -0.01 -0.33 -0.04 0.93 0.58 2wb5B1 ILE 202 HD13 -0.00 -0.01 -0.11 -0.04 0.88 0.72 2wb5B1 LYS 203 H -0.11 0.36 -0.29 -0.55 8.42 7.82 2wb5B1 LYS 203 HA 0.04 0.06 0.42 -0.75 4.32 4.09 2wb5B1 LYS 203 HB2 -0.03 0.09 0.15 -0.04 1.87 2.03 2wb5B1 LYS 203 HB3 0.02 -0.01 -0.05 -0.04 1.79 1.72 2wb5B1 LYS 203 HG2 0.02 0.00 0.02 -0.04 1.46 1.47 2wb5B1 LYS 203 HG3 -0.03 0.09 0.06 -0.04 1.46 1.54 2wb5B1 LYS 203 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.64 2wb5B1 LYS 203 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.61 2wb5B1 LYS 203 HE2 -0.05 0.05 -0.09 -0.04 2.99 2.85 2wb5B1 LYS 203 HE3 -0.03 -0.05 -0.05 -0.04 2.99 2.82 2wb5B1 PHE 204 H 0.02 0.46 -0.23 -0.55 8.34 8.04 2wb5B1 PHE 204 HA -0.01 0.02 0.40 -0.75 4.62 4.28 2wb5B1 PHE 204 HB2 -0.11 -0.01 0.08 -0.04 3.15 3.07 2wb5B1 PHE 204 HB3 -0.23 0.10 0.16 -0.04 3.06 3.06 2wb5B1 PHE 204 HD2 0.12 0.00 -0.08 -0.04 7.28 7.28 2wb5B1 PHE 204 HE2 0.18 -0.03 -0.10 -0.04 7.38 7.39 2wb5B1 PHE 204 HZ 0.24 0.07 -0.02 -0.04 7.32 7.57 2wb5B1 TYR 205 H -0.16 0.53 -0.21 -0.55 8.29 7.90 2wb5B1 TYR 205 HA -0.10 -0.05 0.27 -0.75 4.56 3.93 2wb5B1 TYR 205 HB2 0.09 0.11 0.10 -0.04 3.06 3.31 2wb5B1 TYR 205 HB3 0.08 0.07 -0.00 -0.04 2.98 3.08 2wb5B1 TYR 205 HD2 0.12 -0.00 -0.21 -0.04 7.15 7.01 2wb5B1 TYR 205 HE2 0.26 -0.07 -0.13 -0.04 6.85 6.87 2wb5B1 GLY 206 H 0.15 0.41 -0.16 -0.55 8.43 8.29 2wb5B1 GLY 206 HA2 0.39 0.12 0.30 -0.51 4.01 4.31 2wb5B1 GLY 206 HA3 0.33 0.02 0.36 -0.51 4.01 4.21 2wb5B1 GLU 207 H 0.04 0.53 -0.07 -0.55 8.60 8.55 2wb5B1 GLU 207 HA -0.08 -0.02 0.39 -0.75 4.29 3.83 2wb5B1 GLU 207 HB2 -0.06 0.07 0.07 -0.04 2.09 2.12 2wb5B1 GLU 207 HB3 -0.08 -0.01 0.05 -0.04 1.99 1.91 2wb5B1 GLU 207 HG2 -0.03 -0.02 0.04 -0.04 2.34 2.29 2wb5B1 GLU 207 HG3 0.01 -0.00 0.05 -0.04 2.34 2.36 2wb5B1 ASN 208 H -0.12 0.41 -0.68 -0.55 8.53 7.59 2wb5B1 ASN 208 HA -0.30 0.35 0.92 -0.75 4.76 4.98 2wb5B1 ASN 208 HB2 -0.38 -0.02 0.01 -0.04 2.88 2.45 2wb5B1 ASN 208 HB3 -0.36 -0.13 0.07 -0.04 2.79 2.32 2wb5B1 ASN 208 HD21 -0.54 -0.13 -0.14 -0.04 7.03 6.18 2wb5B1 ASN 208 HD22 -0.77 0.71 -0.03 -0.04 7.74 7.61 2wb5B1 LYS 209 H -0.05 0.52 0.02 -0.55 8.42 8.36 2wb5B1 LYS 209 HA -0.29 0.03 0.29 -0.75 4.32 3.60 2wb5B1 LYS 209 HB2 -0.77 0.12 -0.10 -0.04 1.87 1.08 2wb5B1 LYS 209 HB3 -1.25 -0.10 0.10 -0.04 1.79 0.49 2wb5B1 LYS 209 HG2 -0.44 0.05 -0.06 -0.04 1.46 0.97 2wb5B1 LYS 209 HG3 -0.57 0.07 -0.38 -0.04 1.46 0.54 2wb5B1 LYS 209 HD2 -2.05 -0.05 -0.15 -0.04 1.69 -0.60 2wb5B1 LYS 209 HD3 -0.99 -0.08 -0.09 -0.04 1.68 0.48 2wb5B1 LYS 209 HE2 -0.30 0.01 -0.13 -0.04 2.99 2.53 2wb5B1 LYS 209 HE3 -0.39 0.10 -0.16 -0.04 2.99 2.51 2wb5B1 LEU 210 H 0.00 0.48 -0.22 -0.55 8.37 8.09 2wb5B1 LEU 210 HA 0.02 0.08 0.68 -0.75 4.35 4.38 2wb5B1 LEU 210 HB2 0.03 -0.05 0.11 -0.04 1.64 1.69 2wb5B1 LEU 210 HB3 -0.12 -0.09 0.02 -0.04 1.64 1.41 2wb5B1 LEU 210 HG -0.06 0.16 -0.14 -0.04 1.64 1.55 2wb5B1 LEU 210 HD13 -0.07 -0.02 -0.13 -0.04 0.93 0.68 2wb5B1 LEU 210 HD23 0.03 -0.02 -0.31 -0.04 0.89 0.54 2wb5B1 ASN 211 H 0.05 0.37 0.35 -0.55 8.53 8.76 2wb5B1 ASN 211 HA 0.18 0.28 0.71 -0.75 4.76 5.17 2wb5B1 ASN 211 HB2 0.15 0.04 0.28 -0.04 2.88 3.31 2wb5B1 ASN 211 HB3 0.28 0.09 -0.02 -0.04 2.79 3.10 2wb5B1 ASN 211 HD21 0.03 0.69 0.33 -0.04 7.03 8.04 2wb5B1 ASN 211 HD22 0.15 -0.09 0.12 -0.04 7.74 7.88 2wb5B1 THR 212 H 0.02 0.30 -0.03 -0.55 8.28 8.02 2wb5B1 THR 212 HA 0.05 0.26 0.96 -0.75 4.39 4.90 2wb5B1 THR 212 HB -0.11 -0.09 -0.31 -0.04 4.32 3.77 2wb5B1 THR 212 HG23 -0.04 0.01 -0.32 -0.04 1.22 0.83 2wb5B1 TYR 213 H 0.14 0.75 0.17 -0.55 8.29 8.80 2wb5B1 TYR 213 HA -0.01 0.18 0.96 -0.75 4.56 4.94 2wb5B1 TYR 213 HB2 0.36 0.03 -0.08 -0.04 3.06 3.34 2wb5B1 TYR 213 HB3 0.17 0.02 -0.01 -0.04 2.98 3.13 2wb5B1 TYR 213 HD2 0.21 0.02 -0.07 -0.04 7.15 7.27 2wb5B1 TYR 213 HE2 0.27 -0.05 -0.10 -0.04 6.85 6.93 2wb5B1 ILE 214 H -0.34 0.69 0.30 -0.55 8.25 8.34 2wb5B1 ILE 214 HA -0.47 0.25 1.09 -0.75 4.18 4.29 2wb5B1 ILE 214 HB -0.34 -0.15 0.10 -0.04 1.89 1.47 2wb5B1 ILE 214 HG12 -0.06 0.06 -0.27 -0.04 1.49 1.18 2wb5B1 ILE 214 HG13 -0.08 0.02 -0.32 -0.04 1.21 0.79 2wb5B1 ILE 214 HG23 -0.17 0.00 -0.37 -0.04 0.93 0.35 2wb5B1 ILE 214 HD13 0.08 -0.01 -0.28 -0.04 0.88 0.64 2wb5B1 TYR 215 H -0.67 0.74 0.29 -0.55 8.29 8.10 2wb5B1 TYR 215 HA -0.60 0.00 0.71 -0.75 4.56 3.93 2wb5B1 TYR 215 HB2 -0.58 -0.02 0.07 -0.04 3.06 2.49 2wb5B1 TYR 215 HB3 -0.39 0.03 0.29 -0.04 2.98 2.87 2wb5B1 TYR 215 HD2 0.03 0.00 -0.03 -0.04 7.15 7.11 2wb5B1 TYR 215 HE2 0.22 -0.01 -0.05 -0.04 6.85 6.97 2wb5B1 ALA 216 H -0.81 0.30 0.25 -0.55 8.40 7.59 2wb5B1 ALA 216 HA -1.15 0.13 0.54 -0.75 4.34 3.10 2wb5B1 ALA 216 HB3 -0.20 -0.01 -0.24 -0.04 1.41 0.92 2wb5B1 PRO 217 HA -0.67 0.04 0.23 -0.51 4.44 3.53 2wb5B1 PRO 217 HB2 -0.29 -0.17 0.06 -0.04 2.28 1.84 2wb5B1 PRO 217 HB3 -0.49 0.02 0.03 -0.04 2.02 1.54 2wb5B1 PRO 217 HG2 -0.50 0.03 0.05 -0.04 2.03 1.57 2wb5B1 PRO 217 HG3 -0.71 0.03 0.08 -0.04 2.03 1.39 2wb5B1 PRO 217 HD2 -0.85 0.10 0.04 -0.04 3.68 2.93 2wb5B1 PRO 217 HD3 -1.72 0.06 0.04 -0.04 3.65 1.98 2wb5B1 LYS 218 H -0.40 0.31 0.02 -0.55 8.42 7.79 2wb5B1 LYS 218 HA -0.09 0.08 0.32 -0.75 4.32 3.88 2wb5B1 LYS 218 HB2 -0.53 -0.00 -0.02 -0.04 1.87 1.28 2wb5B1 LYS 218 HB3 -0.55 -0.05 -0.05 -0.04 1.79 1.09 2wb5B1 LYS 218 HG2 -0.44 0.17 -0.18 -0.04 1.46 0.98 2wb5B1 LYS 218 HG3 -1.48 -0.11 -0.21 -0.04 1.46 -0.39 2wb5B1 LYS 218 HD2 -0.46 -0.05 -0.06 -0.04 1.69 1.08 2wb5B1 LYS 218 HD3 -0.20 0.02 -0.07 -0.04 1.68 1.40 2wb5B1 LYS 218 HE2 -0.33 -0.07 -0.09 -0.04 2.99 2.45 2wb5B1 LYS 218 HE3 -0.17 0.03 -0.13 -0.04 2.99 2.67 2wb5B1 ASP 219 H -0.13 0.12 -0.34 -0.55 8.40 7.50 2wb5B1 ASP 219 HA 0.03 0.22 0.67 -0.75 4.63 4.79 2wb5B1 ASP 219 HB2 0.04 0.19 0.04 -0.04 2.71 2.94 2wb5B1 ASP 219 HB3 0.06 -0.01 0.11 -0.04 2.70 2.81 2wb5B1 ASP 220 H -0.04 0.49 -0.35 -0.55 8.40 7.95 2wb5B1 ASP 220 HA 0.10 0.14 0.82 -0.75 4.63 4.94 2wb5B1 ASP 220 HB2 0.13 -0.00 0.09 -0.04 2.71 2.88 2wb5B1 ASP 220 HB3 0.08 0.21 0.14 -0.04 2.70 3.08 2wb5B1 PRO 221 HA -0.07 -0.01 0.32 -0.51 4.44 4.16 2wb5B1 PRO 221 HB2 -0.45 0.05 -0.03 -0.04 2.28 1.82 2wb5B1 PRO 221 HB3 -0.16 0.05 0.08 -0.04 2.02 1.96 2wb5B1 PRO 221 HG2 -0.57 0.02 0.06 -0.04 2.03 1.49 2wb5B1 PRO 221 HG3 -0.16 0.06 0.08 -0.04 2.03 1.96 2wb5B1 PRO 221 HD2 0.05 0.05 0.25 -0.04 3.68 3.98 2wb5B1 PRO 221 HD3 -0.01 0.36 0.24 -0.04 3.65 4.19 2wb5B1 TYR 222 H -0.10 0.10 -0.38 -0.55 8.29 7.36 2wb5B1 TYR 222 HA -0.09 0.27 0.32 -0.75 4.56 4.30 2wb5B1 TYR 222 HB2 -0.68 -0.04 -0.10 -0.04 3.06 2.20 2wb5B1 TYR 222 HB3 -0.75 0.19 -0.01 -0.04 2.98 2.38 2wb5B1 TYR 222 HD2 -0.06 0.09 -0.12 -0.04 7.15 7.02 2wb5B1 TYR 222 HE2 0.00 -0.02 -0.04 -0.04 6.85 6.75 2wb5B1 HIS 223 H 0.22 0.42 -0.42 -0.55 8.41 8.08 2wb5B1 HIS 223 HA 0.17 0.26 0.82 -0.75 4.63 5.12 2wb5B1 HIS 223 HB2 0.19 -0.03 -0.02 -0.04 3.26 3.36 2wb5B1 HIS 223 HB3 0.05 0.15 0.04 -0.04 3.20 3.39 2wb5B1 HIS 223 HD2 -0.12 0.08 -0.43 -0.04 6.97 6.46 2wb5B1 HIS 223 HE1 -0.16 -0.08 -0.41 -0.04 7.75 7.06 2wb5B1 ARG 224 H 0.05 0.06 -0.24 -0.55 8.46 7.77 2wb5B1 ARG 224 HA -0.15 0.31 0.94 -0.75 4.34 4.69 2wb5B1 ARG 224 HB2 -0.13 0.03 -0.27 -0.04 1.90 1.49 2wb5B1 ARG 224 HB3 0.02 0.00 0.10 -0.04 1.80 1.88 2wb5B1 ARG 224 HG2 0.00 -0.08 -0.16 -0.04 1.67 1.39 2wb5B1 ARG 224 HG3 -0.12 0.13 0.07 -0.04 1.67 1.72 2wb5B1 ARG 224 HD2 -0.04 0.01 -0.05 -0.04 3.22 3.09 2wb5B1 ARG 224 HD3 0.00 0.01 -0.00 -0.04 3.22 3.19 2wb5B1 GLU 225 H 0.02 0.17 0.14 -0.55 8.60 8.38 2wb5B1 GLU 225 HA 0.06 0.05 0.41 -0.75 4.29 4.05 2wb5B1 GLU 225 HB2 0.01 0.03 0.14 -0.04 2.09 2.23 2wb5B1 GLU 225 HB3 -0.04 -0.02 0.16 -0.04 1.99 2.05 2wb5B1 GLU 225 HG2 -0.02 0.01 -0.01 -0.04 2.34 2.28 2wb5B1 GLU 225 HG3 0.01 -0.01 0.06 -0.04 2.34 2.36 2wb5B1 LYS 226 H -0.04 0.90 -0.04 -0.55 8.42 8.69 2wb5B1 LYS 226 HA -0.16 0.13 0.82 -0.75 4.32 4.35 2wb5B1 LYS 226 HB2 -0.26 0.03 -0.09 -0.04 1.87 1.51 2wb5B1 LYS 226 HB3 -0.13 -0.05 0.10 -0.04 1.79 1.66 2wb5B1 LYS 226 HG2 -0.11 0.05 -0.10 -0.04 1.46 1.26 2wb5B1 LYS 226 HG3 -0.12 -0.09 -0.37 -0.04 1.46 0.84 2wb5B1 LYS 226 HD2 -0.27 -0.05 -0.08 -0.04 1.69 1.25 2wb5B1 LYS 226 HD3 -0.12 0.00 -0.05 -0.04 1.68 1.48 2wb5B1 LYS 226 HE2 -0.07 0.03 -0.06 -0.04 2.99 2.85 2wb5B1 LYS 226 HE3 -0.10 -0.02 -0.04 -0.04 2.99 2.78 2wb5B1 TRP 227 H 0.12 0.36 -0.43 -0.55 7.97 7.48 2wb5B1 TRP 227 HA -0.03 0.31 0.06 -0.75 4.62 4.20 2wb5B1 TRP 227 HB2 -0.11 0.02 -0.18 -0.04 3.23 2.92 2wb5B1 TRP 227 HB3 -0.14 0.09 -0.32 -0.04 3.23 2.82 2wb5B1 TRP 227 HD1 -0.09 0.34 0.01 -0.04 7.22 7.45 2wb5B1 TRP 227 HE1 -0.06 -0.05 -0.05 -0.04 10.20 10.00 2wb5B1 TRP 227 HE3 -0.05 0.09 -0.42 -0.04 7.59 7.17 2wb5B1 TRP 227 HZ2 -0.03 -0.08 -0.01 -0.04 7.44 7.28 2wb5B1 TRP 227 HZ3 0.03 -0.01 -0.18 -0.04 7.13 6.93 2wb5B1 TRP 227 HH2 0.05 0.03 0.05 -0.04 7.19 7.28 2wb5B1 ARG 228 H -1.10 0.01 -0.29 -0.55 8.46 6.52 2wb5B1 ARG 228 HA -0.63 0.12 0.54 -0.75 4.34 3.61 2wb5B1 ARG 228 HB2 -0.78 -0.03 -0.05 -0.04 1.90 0.99 2wb5B1 ARG 228 HB3 -1.05 -0.01 0.00 -0.04 1.80 0.71 2wb5B1 ARG 228 HG2 -1.48 0.01 -0.00 -0.04 1.67 0.16 2wb5B1 ARG 228 HG3 -2.79 -0.03 -0.05 -0.04 1.67 -1.25 2wb5B1 ARG 228 HD2 -0.67 0.01 -0.04 -0.04 3.22 2.48 2wb5B1 ARG 228 HD3 -0.69 -0.01 -0.04 -0.04 3.22 2.44 2wb5B1 GLU 229 H -0.17 0.37 -0.41 -0.55 8.60 7.84 2wb5B1 GLU 229 HA -0.09 0.12 0.57 -0.75 4.29 4.13 2wb5B1 GLU 229 HB2 0.11 0.08 0.06 -0.04 2.09 2.30 2wb5B1 GLU 229 HB3 0.07 0.04 0.03 -0.04 1.99 2.09 2wb5B1 GLU 229 HG2 -0.08 0.01 -0.07 -0.04 2.34 2.15 2wb5B1 GLU 229 HG3 -0.18 -0.14 -0.15 -0.04 2.34 1.83 2wb5B1 PRO 230 HA -0.05 0.13 0.66 -0.51 4.44 4.67 2wb5B1 PRO 230 HB2 -0.03 0.06 -0.09 -0.04 2.28 2.18 2wb5B1 PRO 230 HB3 0.00 0.04 0.05 -0.04 2.02 2.08 2wb5B1 PRO 230 HG2 -0.04 -0.04 0.01 -0.04 2.03 1.92 2wb5B1 PRO 230 HG3 -0.01 0.01 0.03 -0.04 2.03 2.03 2wb5B1 PRO 230 HD2 -0.03 -0.00 0.20 -0.04 3.68 3.81 2wb5B1 PRO 230 HD3 -0.03 0.24 0.18 -0.04 3.65 4.00 2wb5B1 TYR 231 H 0.00 0.14 0.10 -0.55 8.29 7.99 2wb5B1 TYR 231 HA -0.74 0.03 0.44 -0.75 4.56 3.54 2wb5B1 TYR 231 HB2 -0.12 -0.00 0.10 -0.04 3.06 3.00 2wb5B1 TYR 231 HB3 -0.15 -0.04 -0.14 -0.04 2.98 2.60 2wb5B1 TYR 231 HD2 -0.06 -0.03 0.01 -0.04 7.15 7.03 2wb5B1 TYR 231 HE2 0.43 -0.00 -0.05 -0.04 6.85 7.18 2wb5B1 PRO 232 HA -0.05 0.10 0.38 -0.51 4.44 4.37 2wb5B1 PRO 232 HB2 -0.00 -0.19 -0.04 -0.04 2.28 2.01 2wb5B1 PRO 232 HB3 -0.00 0.03 0.14 -0.04 2.02 2.15 2wb5B1 PRO 232 HG2 0.03 -0.01 0.07 -0.04 2.03 2.08 2wb5B1 PRO 232 HG3 0.00 0.10 0.10 -0.04 2.03 2.19 2wb5B1 PRO 232 HD2 -0.62 0.02 0.19 -0.04 3.68 3.22 2wb5B1 PRO 232 HD3 -0.85 0.37 0.24 -0.04 3.65 3.36 2wb5B1 GLU 233 H -0.01 0.12 0.15 -0.55 8.60 8.32 2wb5B1 GLU 233 HA -0.02 0.22 0.34 -0.75 4.29 4.07 2wb5B1 GLU 233 HB2 -0.01 0.01 0.19 -0.04 2.09 2.24 2wb5B1 GLU 233 HB3 -0.01 -0.02 0.08 -0.04 1.99 2.00 2wb5B1 GLU 233 HG2 -0.01 0.06 0.05 -0.04 2.34 2.40 2wb5B1 GLU 233 HG3 -0.01 0.02 0.03 -0.04 2.34 2.34 2wb5B1 SER 234 H -0.01 0.11 0.01 -0.55 8.46 8.02 2wb5B1 SER 234 HA -0.03 0.08 0.42 -0.75 4.49 4.21 2wb5B1 SER 234 HB2 -0.02 0.04 0.04 -0.04 3.95 3.97 2wb5B1 SER 234 HB3 -0.01 0.04 0.11 -0.04 3.93 4.03 2wb5B1 GLU 235 H 0.00 0.13 -0.40 -0.55 8.60 7.79 2wb5B1 GLU 235 HA -0.04 0.05 0.57 -0.75 4.29 4.12 2wb5B1 GLU 235 HB2 0.11 -0.03 0.04 -0.04 2.09 2.16 2wb5B1 GLU 235 HB3 0.09 0.08 -0.04 -0.04 1.99 2.08 2wb5B1 GLU 235 HG2 0.46 0.03 -0.01 -0.04 2.34 2.78 2wb5B1 GLU 235 HG3 -0.18 0.03 0.05 -0.04 2.34 2.19 2wb5B1 MET 236 H -0.04 0.41 -0.54 -0.55 8.47 7.75 2wb5B1 MET 236 HA -0.14 0.10 0.67 -0.75 4.52 4.39 2wb5B1 MET 236 HB2 -0.04 0.32 0.27 -0.04 2.15 2.66 2wb5B1 MET 236 HB3 -0.06 -0.05 -0.03 -0.04 2.03 1.85 2wb5B1 MET 236 HG2 -0.07 -0.04 0.03 -0.04 2.63 2.51 2wb5B1 MET 236 HG3 -0.01 0.11 -0.01 -0.04 2.56 2.61 2wb5B1 MET 236 HE3 -0.03 -0.01 -0.03 -0.04 2.10 1.98 2wb5B1 GLN 237 H -0.06 0.30 0.07 -0.55 8.47 8.23 2wb5B1 GLN 237 HA -0.07 0.08 0.42 -0.75 4.36 4.04 2wb5B1 GLN 237 HB2 -0.06 0.05 0.15 -0.04 2.15 2.24 2wb5B1 GLN 237 HB3 -0.05 -0.00 0.04 -0.04 2.02 1.96 2wb5B1 GLN 237 HG2 -0.04 0.01 0.04 -0.04 2.40 2.37 2wb5B1 GLN 237 HG3 -0.03 -0.01 0.03 -0.04 2.39 2.34 2wb5B1 GLN 237 HE21 -0.03 0.04 -0.01 -0.04 6.97 6.93 2wb5B1 GLN 237 HE22 -0.02 -0.03 -0.01 -0.04 7.69 7.58 2wb5B1 ARG 238 H -0.13 0.30 -0.40 -0.55 8.46 7.67 2wb5B1 ARG 238 HA -0.26 0.04 0.45 -0.75 4.34 3.82 2wb5B1 ARG 238 HB2 -0.18 0.08 0.10 -0.04 1.90 1.86 2wb5B1 ARG 238 HB3 -0.40 -0.03 -0.01 -0.04 1.80 1.33 2wb5B1 ARG 238 HG2 -0.87 -0.07 0.01 -0.04 1.67 0.70 2wb5B1 ARG 238 HG3 -0.31 -0.01 -0.01 -0.04 1.67 1.30 2wb5B1 ARG 238 HD2 -0.13 -0.04 -0.03 -0.04 3.22 2.98 2wb5B1 ARG 238 HD3 -0.11 0.15 -0.03 -0.04 3.22 3.20 2wb5B1 MET 239 H -0.16 0.41 -0.13 -0.55 8.47 8.04 2wb5B1 MET 239 HA -0.13 -0.02 0.40 -0.75 4.52 4.01 2wb5B1 MET 239 HB2 -0.24 0.15 0.17 -0.04 2.15 2.19 2wb5B1 MET 239 HB3 -0.31 -0.01 0.02 -0.04 2.03 1.68 2wb5B1 MET 239 HG2 -0.30 0.00 0.15 -0.04 2.63 2.44 2wb5B1 MET 239 HG3 -0.52 0.03 0.08 -0.04 2.56 2.11 2wb5B1 MET 239 HE3 -0.73 0.00 -0.01 -0.04 2.10 1.32 2wb5B1 GLN 240 H -0.12 0.48 -0.36 -0.55 8.47 7.92 2wb5B1 GLN 240 HA -0.15 0.10 0.49 -0.75 4.36 4.04 2wb5B1 GLN 240 HB2 -0.09 0.04 0.11 -0.04 2.15 2.16 2wb5B1 GLN 240 HB3 -0.07 0.12 0.16 -0.04 2.02 2.19 2wb5B1 GLN 240 HG2 -0.06 -0.04 0.01 -0.04 2.40 2.27 2wb5B1 GLN 240 HG3 -0.06 -0.06 -0.14 -0.04 2.39 2.09 2wb5B1 GLN 240 HE21 -0.09 0.45 0.19 -0.04 6.97 7.48 2wb5B1 GLN 240 HE22 -0.09 -0.19 0.13 -0.04 7.69 7.51 2wb5B1 GLU 241 H -0.03 0.48 -0.05 -0.55 8.60 8.46 2wb5B1 GLU 241 HA -0.01 0.02 0.56 -0.75 4.29 4.11 2wb5B1 GLU 241 HB2 0.19 0.14 0.18 -0.04 2.09 2.55 2wb5B1 GLU 241 HB3 0.12 -0.07 -0.02 -0.04 1.99 1.98 2wb5B1 GLU 241 HG2 0.04 -0.02 0.06 -0.04 2.34 2.37 2wb5B1 GLU 241 HG3 0.02 0.09 0.08 -0.04 2.34 2.49 2wb5B1 LEU 242 H -0.01 0.38 -0.35 -0.55 8.37 7.84 2wb5B1 LEU 242 HA 0.01 0.01 0.42 -0.75 4.35 4.03 2wb5B1 LEU 242 HB2 -0.13 0.18 0.20 -0.04 1.64 1.84 2wb5B1 LEU 242 HB3 0.17 -0.03 -0.06 -0.04 1.64 1.68 2wb5B1 LEU 242 HG 0.21 0.10 -0.07 -0.04 1.64 1.84 2wb5B1 LEU 242 HD13 0.36 -0.02 -0.06 -0.04 0.93 1.18 2wb5B1 LEU 242 HD23 0.00 -0.02 -0.13 -0.04 0.89 0.70 2wb5B1 ILE 243 H -0.31 0.73 0.07 -0.55 8.25 8.19 2wb5B1 ILE 243 HA -0.31 -0.01 0.49 -0.75 4.18 3.60 2wb5B1 ILE 243 HB -0.24 0.11 0.21 -0.04 1.89 1.94 2wb5B1 ILE 243 HG12 -0.52 -0.03 -0.05 -0.04 1.49 0.85 2wb5B1 ILE 243 HG13 -1.17 -0.12 0.03 -0.04 1.21 -0.09 2wb5B1 ILE 243 HG23 -0.15 0.01 -0.16 -0.04 0.93 0.59 2wb5B1 ILE 243 HD13 -0.38 0.06 -0.15 -0.04 0.88 0.37 2wb5B1 ASN 244 H -0.10 0.68 -0.10 -0.55 8.53 8.47 2wb5B1 ASN 244 HA -0.05 0.01 0.37 -0.75 4.76 4.34 2wb5B1 ASN 244 HB2 -0.03 0.03 0.17 -0.04 2.88 3.01 2wb5B1 ASN 244 HB3 -0.03 -0.07 0.02 -0.04 2.79 2.67 2wb5B1 ASN 244 HD21 -0.04 -0.04 -0.03 -0.04 7.03 6.88 2wb5B1 ASN 244 HD22 -0.03 -0.07 -0.01 -0.04 7.74 7.59 2wb5B1 ALA 245 H -0.03 0.61 -0.19 -0.55 8.40 8.24 2wb5B1 ALA 245 HA -0.01 -0.03 0.36 -0.75 4.34 3.91 2wb5B1 ALA 245 HB3 -0.02 -0.01 0.10 -0.04 1.41 1.44 2wb5B1 SER 246 H 0.03 0.70 -0.21 -0.55 8.46 8.43 2wb5B1 SER 246 HA 0.09 -0.04 0.42 -0.75 4.49 4.20 2wb5B1 SER 246 HB2 0.12 0.10 0.21 -0.04 3.95 4.33 2wb5B1 SER 246 HB3 0.20 0.10 -0.09 -0.04 3.93 4.10 2wb5B1 ALA 247 H -0.01 0.66 0.04 -0.55 8.40 8.55 2wb5B1 ALA 247 HA -0.03 0.03 0.51 -0.75 4.34 4.10 2wb5B1 ALA 247 HB3 -0.04 0.01 0.14 -0.04 1.41 1.48 2wb5B1 GLU 248 H -0.04 0.68 -0.06 -0.55 8.60 8.63 2wb5B1 GLU 248 HA -0.08 -0.06 0.34 -0.75 4.29 3.74 2wb5B1 GLU 248 HB2 -0.00 -0.07 0.13 -0.04 2.09 2.11 2wb5B1 GLU 248 HB3 -0.02 -0.06 0.09 -0.04 1.99 1.95 2wb5B1 GLU 248 HG2 -0.02 0.19 0.13 -0.04 2.34 2.61 2wb5B1 GLU 248 HG3 0.00 0.04 -0.08 -0.04 2.34 2.27 2wb5B1 ASN 249 H -0.09 0.36 -0.79 -0.55 8.53 7.47 2wb5B1 ASN 249 HA -0.33 0.14 0.88 -0.75 4.76 4.70 2wb5B1 ASN 249 HB2 0.01 0.11 0.08 -0.04 2.88 3.04 2wb5B1 ASN 249 HB3 0.08 -0.03 0.17 -0.04 2.79 2.97 2wb5B1 ASN 249 HD21 0.04 -0.12 -0.11 -0.04 7.03 6.80 2wb5B1 ASN 249 HD22 0.01 0.47 -0.05 -0.04 7.74 8.13 2wb5B1 LYS 250 H -0.29 0.51 -0.03 -0.55 8.42 8.05 2wb5B1 LYS 250 HA -0.19 -0.04 0.33 -0.75 4.32 3.67 2wb5B1 LYS 250 HB2 -0.49 0.29 0.00 -0.04 1.87 1.62 2wb5B1 LYS 250 HB3 -0.25 -0.11 0.20 -0.04 1.79 1.58 2wb5B1 LYS 250 HG2 -1.53 0.03 -0.34 -0.04 1.46 -0.42 2wb5B1 LYS 250 HG3 -0.64 -0.06 -0.02 -0.04 1.46 0.69 2wb5B1 LYS 250 HD2 -0.22 -0.08 0.01 -0.04 1.69 1.37 2wb5B1 LYS 250 HD3 -0.32 0.23 0.05 -0.04 1.68 1.60 2wb5B1 LYS 250 HE2 -0.30 -0.00 -0.09 -0.04 2.99 2.55 2wb5B1 LYS 250 HE3 -0.16 -0.06 -0.25 -0.04 2.99 2.48 2wb5B1 VAL 251 H -0.01 0.33 -0.41 -0.55 8.24 7.59 2wb5B1 VAL 251 HA 0.13 0.14 0.74 -0.75 4.13 4.38 2wb5B1 VAL 251 HB 0.16 -0.05 0.01 -0.04 2.12 2.19 2wb5B1 VAL 251 HG13 0.29 -0.07 -0.50 -0.04 0.97 0.65 2wb5B1 VAL 251 HG23 0.22 0.09 -0.07 -0.04 0.95 1.15 2wb5B1 ASP 252 H 0.10 1.08 0.23 -0.55 8.40 9.26 2wb5B1 ASP 252 HA 0.11 0.07 0.74 -0.75 4.63 4.79 2wb5B1 ASP 252 HB2 0.06 0.00 0.28 -0.04 2.71 3.01 2wb5B1 ASP 252 HB3 0.08 -0.04 -0.04 -0.04 2.70 2.67 2wb5B1 PHE 253 H 0.25 0.23 0.08 -0.55 8.34 8.35 2wb5B1 PHE 253 HA 0.17 0.14 0.76 -0.75 4.62 4.93 2wb5B1 PHE 253 HB2 0.12 0.04 0.06 -0.04 3.15 3.33 2wb5B1 PHE 253 HB3 0.03 -0.03 0.17 -0.04 3.06 3.20 2wb5B1 PHE 253 HD2 0.17 -0.00 -0.22 -0.04 7.28 7.18 2wb5B1 PHE 253 HE2 0.26 -0.04 -0.11 -0.04 7.38 7.45 2wb5B1 PHE 253 HZ -0.14 -0.04 -0.03 -0.04 7.32 7.06 2wb5B1 VAL 254 H -0.44 0.66 0.37 -0.55 8.24 8.28 2wb5B1 VAL 254 HA -0.09 0.29 0.84 -0.75 4.13 4.41 2wb5B1 VAL 254 HB -0.20 -0.14 0.06 -0.04 2.12 1.80 2wb5B1 VAL 254 HG13 -0.04 -0.02 -0.48 -0.04 0.97 0.39 2wb5B1 VAL 254 HG23 0.04 0.06 -0.25 -0.04 0.95 0.75 2wb5B1 PHE 255 H -0.10 0.78 0.35 -0.55 8.34 8.81 2wb5B1 PHE 255 HA -0.09 0.08 0.90 -0.75 4.62 4.75 2wb5B1 PHE 255 HB2 0.21 -0.04 0.04 -0.04 3.15 3.32 2wb5B1 PHE 255 HB3 -0.00 0.02 0.18 -0.04 3.06 3.22 2wb5B1 PHE 255 HD2 0.26 -0.07 -0.07 -0.04 7.28 7.36 2wb5B1 PHE 255 HE2 0.17 -0.07 -0.09 -0.04 7.38 7.35 2wb5B1 PHE 255 HZ 0.48 0.00 -0.03 -0.04 7.32 7.72 2wb5B1 GLY 256 H -0.46 0.49 0.35 -0.55 8.43 8.26 2wb5B1 GLY 256 HA2 -0.40 0.16 0.75 -0.51 4.01 4.00 2wb5B1 GLY 256 HA3 -0.33 -0.01 0.24 -0.51 4.01 3.39 2wb5B1 ILE 257 H -0.43 0.38 0.30 -0.55 8.25 7.96 2wb5B1 ILE 257 HA -0.33 0.24 0.93 -0.75 4.18 4.26 2wb5B1 ILE 257 HB -0.04 0.08 -0.11 -0.04 1.89 1.79 2wb5B1 ILE 257 HG12 -0.40 -0.13 -0.17 -0.04 1.49 0.74 2wb5B1 ILE 257 HG13 -0.19 0.02 0.01 -0.04 1.21 1.01 2wb5B1 ILE 257 HG23 -0.33 0.02 0.12 -0.04 0.93 0.69 2wb5B1 ILE 257 HD13 0.26 0.01 -0.04 -0.04 0.88 1.07 2wb5B1 SER 258 H -0.63 0.84 0.29 -0.55 8.46 8.41 2wb5B1 SER 258 HA -0.56 0.21 1.21 -0.75 4.49 4.60 2wb5B1 SER 258 HB2 -0.43 -0.01 0.16 -0.04 3.95 3.63 2wb5B1 SER 258 HB3 -0.26 -0.02 0.05 -0.04 3.93 3.66 2wb5B1 PRO 259 HA -1.86 0.15 0.37 -0.51 4.44 2.60 2wb5B1 PRO 259 HB2 -1.54 -0.06 0.04 -0.04 2.28 0.68 2wb5B1 PRO 259 HB3 -2.16 0.09 -0.03 -0.04 2.02 -0.12 2wb5B1 PRO 259 HG2 -0.84 -0.01 -0.11 -0.04 2.03 1.02 2wb5B1 PRO 259 HG3 -0.89 0.07 -0.04 -0.04 2.03 1.13 2wb5B1 PRO 259 HD2 -0.97 0.28 0.25 -0.04 3.68 3.20 2wb5B1 PRO 259 HD3 -0.80 0.26 -0.16 -0.04 3.65 2.92 2wb5B1 GLY 260 H -0.31 0.27 -0.27 -0.55 8.43 7.58 2wb5B1 GLY 260 HA2 0.23 0.04 -0.00 -0.51 4.01 3.77 2wb5B1 GLY 260 HA3 0.17 0.11 0.22 -0.51 4.01 4.00 2wb5B1 ILE 261 H -0.01 0.20 -0.27 -0.55 8.25 7.62 2wb5B1 ILE 261 HA 0.08 -0.01 0.48 -0.75 4.18 3.98 2wb5B1 ILE 261 HB 0.09 0.07 0.03 -0.04 1.89 2.04 2wb5B1 ILE 261 HG12 0.05 -0.01 0.04 -0.04 1.49 1.52 2wb5B1 ILE 261 HG13 0.02 -0.01 -0.03 -0.04 1.21 1.15 2wb5B1 ILE 261 HG23 0.07 -0.01 -0.04 -0.04 0.93 0.90 2wb5B1 ILE 261 HD13 0.05 0.01 -0.04 -0.04 0.88 0.87 2wb5B1 ASP 262 H 0.15 0.20 -0.11 -0.55 8.40 8.09 2wb5B1 ASP 262 HA 0.10 0.16 0.70 -0.75 4.63 4.83 2wb5B1 ASP 262 HB2 0.09 -0.04 0.10 -0.04 2.71 2.82 2wb5B1 ASP 262 HB3 0.10 0.05 -0.32 -0.04 2.70 2.49 2wb5B1 ILE 263 H 0.09 0.22 0.13 -0.55 8.25 8.14 2wb5B1 ILE 263 HA 0.37 0.01 0.46 -0.75 4.18 4.26 2wb5B1 ILE 263 HB -0.20 0.17 0.06 -0.04 1.89 1.88 2wb5B1 ILE 263 HG12 -0.10 0.11 -0.14 -0.04 1.49 1.32 2wb5B1 ILE 263 HG13 0.30 -0.04 0.04 -0.04 1.21 1.47 2wb5B1 ILE 263 HG23 -0.22 -0.03 -0.20 -0.04 0.93 0.43 2wb5B1 ILE 263 HD13 -0.04 -0.01 -0.11 -0.04 0.88 0.68 2wb5B1 ARG 264 H 0.05 0.13 0.17 -0.55 8.46 8.25 2wb5B1 ARG 264 HA -0.19 0.16 0.83 -0.75 4.34 4.38 2wb5B1 ARG 264 HB2 0.04 0.02 -0.06 -0.04 1.90 1.86 2wb5B1 ARG 264 HB3 0.03 -0.13 -0.05 -0.04 1.80 1.61 2wb5B1 ARG 264 HG2 0.03 -0.05 -0.00 -0.04 1.67 1.61 2wb5B1 ARG 264 HG3 0.02 0.22 -0.20 -0.04 1.67 1.67 2wb5B1 ARG 264 HD2 0.04 -0.08 -0.00 -0.04 3.22 3.13 2wb5B1 ARG 264 HD3 0.03 0.06 -0.01 -0.04 3.22 3.26 2wb5B1 PHE 265 H 0.07 0.05 0.12 -0.55 8.34 8.03 2wb5B1 PHE 265 HA 0.12 0.31 0.88 -0.75 4.62 5.17 2wb5B1 PHE 265 HB2 0.05 -0.05 0.04 -0.04 3.15 3.15 2wb5B1 PHE 265 HB3 0.04 0.02 0.01 -0.04 3.06 3.09 2wb5B1 PHE 265 HD2 0.09 0.01 -0.08 -0.04 7.28 7.27 2wb5B1 PHE 265 HE2 0.16 0.02 -0.15 -0.04 7.38 7.37 2wb5B1 PHE 265 HZ 0.22 0.02 -0.16 -0.04 7.32 7.37 2wb5B1 ASP 266 H 0.15 0.02 0.10 -0.55 8.40 8.11 2wb5B1 ASP 266 HA 0.10 0.32 0.88 -0.75 4.63 5.18 2wb5B1 ASP 266 HB2 0.08 -0.02 0.07 -0.04 2.71 2.80 2wb5B1 ASP 266 HB3 0.06 0.02 0.07 -0.04 2.70 2.81 2wb5B1 GLY 267 H 0.05 0.18 0.16 -0.55 8.43 8.28 2wb5B1 GLY 267 HA2 0.04 0.12 0.35 -0.51 4.01 4.01 2wb5B1 GLY 267 HA3 0.04 0.01 0.33 -0.51 4.01 3.88 2wb5B1 ASP 268 H 0.04 0.16 0.20 -0.55 8.40 8.25 2wb5B1 ASP 268 HA 0.04 0.12 0.34 -0.75 4.63 4.38 2wb5B1 ASP 268 HB2 0.03 -0.01 0.13 -0.04 2.71 2.82 2wb5B1 ASP 268 HB3 0.03 0.07 0.02 -0.04 2.70 2.78 2wb5B1 ALA 269 H 0.05 0.13 -0.04 -0.55 8.40 8.00 2wb5B1 ALA 269 HA 0.07 0.10 0.56 -0.75 4.34 4.31 2wb5B1 ALA 269 HB3 0.05 0.03 0.05 -0.04 1.41 1.51 2wb5B1 GLY 270 H 0.08 0.47 -0.49 -0.55 8.43 7.94 2wb5B1 GLY 270 HA2 0.13 0.32 0.20 -0.51 4.01 4.15 2wb5B1 GLY 270 HA3 0.13 0.16 -0.28 -0.51 4.01 3.51 2wb5B1 GLU 271 H 0.09 0.35 -0.32 -0.55 8.60 8.18 2wb5B1 GLU 271 HA 0.14 0.06 0.46 -0.75 4.29 4.20 2wb5B1 GLU 271 HB2 0.06 0.02 0.08 -0.04 2.09 2.21 2wb5B1 GLU 271 HB3 0.06 0.09 -0.03 -0.04 1.99 2.06 2wb5B1 GLU 271 HG2 0.04 -0.03 -0.02 -0.04 2.34 2.29 2wb5B1 GLU 271 HG3 0.07 0.00 0.01 -0.04 2.34 2.38 2wb5B1 GLU 272 H 0.09 0.31 -0.30 -0.55 8.60 8.16 2wb5B1 GLU 272 HA -0.01 0.04 0.47 -0.75 4.29 4.04 2wb5B1 GLU 272 HB2 0.09 0.05 0.29 -0.04 2.09 2.48 2wb5B1 GLU 272 HB3 0.11 -0.02 0.01 -0.04 1.99 2.06 2wb5B1 GLU 272 HG2 0.01 -0.02 0.04 -0.04 2.34 2.34 2wb5B1 GLU 272 HG3 0.04 0.12 0.04 -0.04 2.34 2.50 2wb5B1 ASP 273 H 0.19 0.65 0.03 -0.55 8.40 8.72 2wb5B1 ASP 273 HA 0.47 0.01 0.44 -0.75 4.63 4.80 2wb5B1 ASP 273 HB2 0.24 0.21 0.22 -0.04 2.71 3.34 2wb5B1 ASP 273 HB3 0.50 -0.02 0.06 -0.04 2.70 3.19 2wb5B1 PHE 274 H 0.34 0.58 -0.22 -0.55 8.34 8.49 2wb5B1 PHE 274 HA 0.21 0.03 0.58 -0.75 4.62 4.69 2wb5B1 PHE 274 HB2 0.16 0.05 0.11 -0.04 3.15 3.43 2wb5B1 PHE 274 HB3 0.11 0.02 0.10 -0.04 3.06 3.26 2wb5B1 PHE 274 HD2 0.14 0.01 -0.12 -0.04 7.28 7.27 2wb5B1 PHE 274 HE2 0.16 0.06 -0.05 -0.04 7.38 7.51 2wb5B1 PHE 274 HZ 0.15 0.05 -0.45 -0.04 7.32 7.03 2wb5B1 ASN 275 H 0.18 0.54 -0.14 -0.55 8.53 8.56 2wb5B1 ASN 275 HA 0.00 0.01 0.61 -0.75 4.76 4.64 2wb5B1 ASN 275 HB2 -0.08 0.10 0.16 -0.04 2.88 3.02 2wb5B1 ASN 275 HB3 -0.03 -0.06 0.09 -0.04 2.79 2.75 2wb5B1 ASN 275 HD21 0.07 -0.10 0.01 -0.04 7.03 6.97 2wb5B1 ASN 275 HD22 0.02 -0.03 0.02 -0.04 7.74 7.70 2wb5B1 HIS 276 H -0.02 0.44 -0.22 -0.55 8.41 8.07 2wb5B1 HIS 276 HA 0.03 0.01 0.50 -0.75 4.63 4.41 2wb5B1 HIS 276 HB2 0.13 0.14 0.17 -0.04 3.26 3.67 2wb5B1 HIS 276 HB3 -0.08 0.02 0.03 -0.04 3.20 3.12 2wb5B1 HIS 276 HD2 -0.07 0.05 0.06 -0.04 6.97 6.97 2wb5B1 HIS 276 HE1 -0.07 -0.08 -0.06 -0.04 7.75 7.49 2wb5B1 LEU 277 H 0.22 0.41 -0.15 -0.55 8.37 8.30 2wb5B1 LEU 277 HA 0.17 0.05 0.46 -0.75 4.35 4.28 2wb5B1 LEU 277 HB2 -0.32 0.16 0.15 -0.04 1.64 1.59 2wb5B1 LEU 277 HB3 -0.18 -0.03 -0.05 -0.04 1.64 1.34 2wb5B1 LEU 277 HG 0.09 0.14 0.08 -0.04 1.64 1.91 2wb5B1 LEU 277 HD13 -0.09 -0.02 -0.03 -0.04 0.93 0.75 2wb5B1 LEU 277 HD23 -0.31 -0.01 -0.05 -0.04 0.89 0.47 2wb5B1 ILE 278 H -0.20 0.45 -0.14 -0.55 8.25 7.81 2wb5B1 ILE 278 HA -0.13 0.03 0.33 -0.75 4.18 3.66 2wb5B1 ILE 278 HB -0.06 0.07 0.20 -0.04 1.89 2.06 2wb5B1 ILE 278 HG12 -0.57 0.06 0.01 -0.04 1.49 0.96 2wb5B1 ILE 278 HG13 0.04 -0.04 -0.03 -0.04 1.21 1.14 2wb5B1 ILE 278 HG23 0.05 -0.01 -0.16 -0.04 0.93 0.78 2wb5B1 ILE 278 HD13 -0.05 0.01 -0.10 -0.04 0.88 0.70 2wb5B1 THR 279 H 0.02 0.67 -0.14 -0.55 8.28 8.28 2wb5B1 THR 279 HA 0.05 -0.02 0.26 -0.75 4.39 3.92 2wb5B1 THR 279 HB 0.08 0.11 0.17 -0.04 4.32 4.64 2wb5B1 THR 279 HG23 0.05 -0.03 -0.07 -0.04 1.22 1.13 2wb5B1 LYS 280 H 0.11 0.59 -0.12 -0.55 8.42 8.44 2wb5B1 LYS 280 HA 0.10 -0.05 0.45 -0.75 4.32 4.07 2wb5B1 LYS 280 HB2 0.18 0.12 0.13 -0.04 1.87 2.26 2wb5B1 LYS 280 HB3 0.20 0.06 0.13 -0.04 1.79 2.14 2wb5B1 LYS 280 HG2 0.40 0.05 0.00 -0.04 1.46 1.87 2wb5B1 LYS 280 HG3 0.26 -0.13 -0.03 -0.04 1.46 1.53 2wb5B1 LYS 280 HD2 0.17 -0.23 0.06 -0.04 1.69 1.64 2wb5B1 LYS 280 HD3 0.13 0.08 -0.09 -0.04 1.68 1.76 2wb5B1 LYS 280 HE2 0.43 -0.07 0.05 -0.04 2.99 3.37 2wb5B1 LYS 280 HE3 -0.07 -0.24 0.07 -0.04 2.99 2.71 2wb5B1 ALA 281 H 0.02 0.60 -0.16 -0.55 8.40 8.31 2wb5B1 ALA 281 HA 0.12 -0.01 0.43 -0.75 4.34 4.13 2wb5B1 ALA 281 HB3 -0.63 0.02 0.05 -0.04 1.41 0.80 2wb5B1 GLU 282 H 0.07 0.42 -0.39 -0.55 8.60 8.16 2wb5B1 GLU 282 HA 0.33 0.07 0.64 -0.75 4.29 4.57 2wb5B1 GLU 282 HB2 0.10 0.12 0.15 -0.04 2.09 2.42 2wb5B1 GLU 282 HB3 0.10 -0.07 -0.00 -0.04 1.99 1.98 2wb5B1 GLU 282 HG2 0.07 -0.05 0.00 -0.04 2.34 2.32 2wb5B1 GLU 282 HG3 0.20 0.03 -0.00 -0.04 2.34 2.53 2wb5B1 SER 283 H 0.08 0.59 0.09 -0.55 8.46 8.67 2wb5B1 SER 283 HA 0.06 -0.00 0.37 -0.75 4.49 4.17 2wb5B1 SER 283 HB2 0.03 -0.06 0.10 -0.04 3.95 3.97 2wb5B1 SER 283 HB3 0.05 0.05 0.16 -0.04 3.93 4.15 2wb5B1 LEU 284 H 0.04 0.45 -0.26 -0.55 8.37 8.06 2wb5B1 LEU 284 HA -0.08 0.01 0.49 -0.75 4.35 4.01 2wb5B1 LEU 284 HB2 -0.09 0.15 0.08 -0.04 1.64 1.75 2wb5B1 LEU 284 HB3 -0.11 -0.04 -0.02 -0.04 1.64 1.43 2wb5B1 LEU 284 HG -0.25 -0.06 -0.05 -0.04 1.64 1.24 2wb5B1 LEU 284 HD13 -0.65 0.05 0.02 -0.04 0.93 0.31 2wb5B1 LEU 284 HD23 -0.56 -0.02 0.00 -0.04 0.89 0.27 2wb5B1 TYR 285 H 0.41 0.46 -0.21 -0.55 8.29 8.41 2wb5B1 TYR 285 HA 0.35 0.31 0.64 -0.75 4.56 5.11 2wb5B1 TYR 285 HB2 0.54 0.14 0.21 -0.04 3.06 3.91 2wb5B1 TYR 285 HB3 0.20 0.07 0.21 -0.04 2.98 3.42 2wb5B1 TYR 285 HD2 0.24 0.02 -0.08 -0.04 7.15 7.29 2wb5B1 TYR 285 HE2 0.03 -0.04 -0.06 -0.04 6.85 6.74 2wb5B1 ASP 286 H 0.19 0.57 -0.22 -0.55 8.40 8.39 2wb5B1 ASP 286 HA 0.04 0.03 0.36 -0.75 4.63 4.31 2wb5B1 ASP 286 HB2 0.06 0.15 0.10 -0.04 2.71 2.98 2wb5B1 ASP 286 HB3 0.04 -0.10 0.10 -0.04 2.70 2.70 2wb5B1 MET 287 H -0.01 0.21 -0.59 -0.55 8.47 7.53 2wb5B1 MET 287 HA -0.07 0.12 0.84 -0.75 4.52 4.66 2wb5B1 MET 287 HB2 -0.10 0.09 0.16 -0.04 2.15 2.25 2wb5B1 MET 287 HB3 -0.14 -0.09 0.13 -0.04 2.03 1.89 2wb5B1 MET 287 HG2 -0.07 -0.03 0.03 -0.04 2.63 2.52 2wb5B1 MET 287 HG3 -0.05 0.13 -0.04 -0.04 2.56 2.56 2wb5B1 MET 287 HE3 -0.16 0.02 -0.08 -0.04 2.10 1.84 2wb5B1 GLY 288 H -0.15 0.54 -0.37 -0.55 8.43 7.91 2wb5B1 GLY 288 HA2 -0.17 0.01 0.29 -0.51 4.01 3.64 2wb5B1 GLY 288 HA3 -0.12 0.09 0.84 -0.51 4.01 4.32 2wb5B1 VAL 289 H -0.08 0.35 0.04 -0.55 8.24 8.00 2wb5B1 VAL 289 HA -0.02 -0.02 0.55 -0.75 4.13 3.89 2wb5B1 VAL 289 HB 0.12 0.00 -0.23 -0.04 2.12 1.97 2wb5B1 VAL 289 HG13 -0.26 -0.01 -0.08 -0.04 0.97 0.58 2wb5B1 VAL 289 HG23 -0.10 -0.00 0.02 -0.04 0.95 0.82 2wb5B1 ARG 290 H 0.02 0.11 0.29 -0.55 8.46 8.33 2wb5B1 ARG 290 HA 0.32 0.21 0.87 -0.75 4.34 4.99 2wb5B1 ARG 290 HB2 0.07 -0.06 0.16 -0.04 1.90 2.03 2wb5B1 ARG 290 HB3 0.15 0.07 0.34 -0.04 1.80 2.32 2wb5B1 ARG 290 HG2 -0.03 0.18 -0.16 -0.04 1.67 1.61 2wb5B1 ARG 290 HG3 0.03 -0.05 0.07 -0.04 1.67 1.67 2wb5B1 ARG 290 HD2 0.18 0.12 -0.03 -0.04 3.22 3.44 2wb5B1 ARG 290 HD3 0.11 0.11 -0.05 -0.04 3.22 3.35 2wb5B1 SER 291 H -0.19 0.20 0.16 -0.55 8.46 8.09 2wb5B1 SER 291 HA 0.15 0.19 0.73 -0.75 4.49 4.81 2wb5B1 SER 291 HB2 0.02 0.10 -0.05 -0.04 3.95 3.98 2wb5B1 SER 291 HB3 0.07 0.00 -0.09 -0.04 3.93 3.87 2wb5B1 PHE 292 H 0.30 0.32 0.09 -0.55 8.34 8.50 2wb5B1 PHE 292 HA 0.12 0.23 1.00 -0.75 4.62 5.21 2wb5B1 PHE 292 HB2 0.28 -0.03 -0.04 -0.04 3.15 3.32 2wb5B1 PHE 292 HB3 0.04 0.06 -0.01 -0.04 3.06 3.10 2wb5B1 PHE 292 HD2 0.36 0.05 -0.15 -0.04 7.28 7.50 2wb5B1 PHE 292 HE2 0.39 0.00 -0.13 -0.04 7.38 7.60 2wb5B1 PHE 292 HZ 0.49 0.11 -0.11 -0.04 7.32 7.78 2wb5B1 ALA 293 H -0.08 0.65 0.20 -0.55 8.40 8.62 2wb5B1 ALA 293 HA -0.18 0.28 0.92 -0.75 4.34 4.61 2wb5B1 ALA 293 HB3 -0.60 -0.03 -0.21 -0.04 1.41 0.53 2wb5B1 ILE 294 H -0.29 0.68 0.32 -0.55 8.25 8.40 2wb5B1 ILE 294 HA -0.58 0.27 1.05 -0.75 4.18 4.17 2wb5B1 ILE 294 HB -0.28 -0.02 0.09 -0.04 1.89 1.64 2wb5B1 ILE 294 HG12 -0.56 0.13 -0.13 -0.04 1.49 0.88 2wb5B1 ILE 294 HG13 -0.52 -0.03 -0.29 -0.04 1.21 0.33 2wb5B1 ILE 294 HG23 -0.79 -0.01 -0.10 -0.04 0.93 -0.01 2wb5B1 ILE 294 HD13 -0.82 -0.01 -0.10 -0.04 0.88 -0.10 2wb5B1 TYR 295 H -0.61 0.56 0.34 -0.55 8.29 8.03 2wb5B1 TYR 295 HA -0.31 0.06 0.70 -0.75 4.56 4.25 2wb5B1 TYR 295 HB2 -0.28 0.10 -0.00 -0.04 3.06 2.84 2wb5B1 TYR 295 HB3 -0.21 -0.08 -0.10 -0.04 2.98 2.55 2wb5B1 TYR 295 HD2 -0.01 0.00 -0.24 -0.04 7.15 6.86 2wb5B1 TYR 295 HE2 -0.00 0.03 -0.38 -0.04 6.85 6.46 2wb5B1 TRP 296 H 0.07 0.61 0.24 -0.55 7.97 8.35 2wb5B1 TRP 296 HA -0.13 0.15 0.88 -0.75 4.62 4.77 2wb5B1 TRP 296 HB2 -0.03 -0.01 0.05 -0.04 3.23 3.20 2wb5B1 TRP 296 HB3 -0.23 -0.07 0.11 -0.04 3.23 3.00 2wb5B1 TRP 296 HD1 0.20 0.06 -0.14 -0.04 7.22 7.30 2wb5B1 TRP 296 HE1 0.17 0.07 -0.16 -0.04 10.20 10.23 2wb5B1 TRP 296 HE3 -0.39 -0.02 -0.03 -0.04 7.59 7.11 2wb5B1 TRP 296 HZ2 0.06 0.05 -0.06 -0.04 7.44 7.45 2wb5B1 TRP 296 HZ3 -0.01 -0.04 -0.15 -0.04 7.13 6.88 2wb5B1 TRP 296 HH2 0.13 0.00 -0.10 -0.04 7.19 7.18 2wb5B1 ASP 297 H -0.11 0.08 -0.21 -0.55 8.40 7.60 2wb5B1 ASP 297 HA 0.05 0.12 0.32 -0.75 4.63 4.36 2wb5B1 ASP 297 HB2 -0.54 -0.02 -0.04 -0.04 2.71 2.06 2wb5B1 ASP 297 HB3 -0.60 0.07 -0.07 -0.04 2.70 2.06 2wb5B1 ASP 298 H 0.10 0.17 0.17 -0.55 8.40 8.30 2wb5B1 ASP 298 HA 0.01 -0.00 0.30 -0.75 4.63 4.19 2wb5B1 ASP 298 HB2 0.00 0.28 -0.44 -0.04 2.71 2.51 2wb5B1 ASP 298 HB3 0.08 -0.03 0.16 -0.04 2.70 2.87 2wb5B1 ILE 299 H 0.03 0.16 -0.11 -0.55 8.25 7.78 2wb5B1 ILE 299 HA 0.04 0.21 0.95 -0.75 4.18 4.62 2wb5B1 ILE 299 HB 0.11 -0.05 -0.05 -0.04 1.89 1.86 2wb5B1 ILE 299 HG12 0.11 0.07 -0.09 -0.04 1.49 1.54 2wb5B1 ILE 299 HG13 0.15 0.13 -0.26 -0.04 1.21 1.18 2wb5B1 ILE 299 HG23 0.05 0.02 -0.43 -0.04 0.93 0.53 2wb5B1 ILE 299 HD13 0.26 -0.02 -0.05 -0.04 0.88 1.03 2wb5B1 GLN 300 H 0.06 0.15 0.15 -0.55 8.47 8.28 2wb5B1 GLN 300 HA 0.01 0.12 0.56 -0.75 4.36 4.29 2wb5B1 GLN 300 HB2 0.05 0.02 0.13 -0.04 2.15 2.30 2wb5B1 GLN 300 HB3 0.03 -0.02 0.02 -0.04 2.02 2.00 2wb5B1 GLN 300 HG2 0.02 0.01 0.01 -0.04 2.40 2.40 2wb5B1 GLN 300 HG3 0.02 0.01 0.03 -0.04 2.39 2.40 2wb5B1 GLN 300 HE21 -0.02 -0.01 0.00 -0.04 6.97 6.90 2wb5B1 GLN 300 HE22 -0.00 -0.02 0.02 -0.04 7.69 7.65 2wb5B1 ASP 301 H 0.12 0.11 -0.00 -0.55 8.40 8.07 2wb5B1 ASP 301 HA 0.10 0.02 0.39 -0.75 4.63 4.38 2wb5B1 ASP 301 HB2 0.19 0.07 0.09 -0.04 2.71 3.02 2wb5B1 ASP 301 HB3 0.30 0.12 0.09 -0.04 2.70 3.17 2wb5B1 LYS 302 H 0.05 0.14 0.07 -0.55 8.42 8.12 2wb5B1 LYS 302 HA 0.14 0.22 0.78 -0.75 4.32 4.71 2wb5B1 LYS 302 HB2 0.03 -0.02 0.18 -0.04 1.87 2.02 2wb5B1 LYS 302 HB3 0.05 -0.09 0.15 -0.04 1.79 1.85 2wb5B1 LYS 302 HG2 -0.10 0.11 -0.28 -0.04 1.46 1.14 2wb5B1 LYS 302 HG3 -0.01 0.30 -0.29 -0.04 1.46 1.42 2wb5B1 LYS 302 HD2 -0.08 0.06 -0.02 -0.04 1.69 1.62 2wb5B1 LYS 302 HD3 -0.05 -0.08 0.02 -0.04 1.68 1.52 2wb5B1 LYS 302 HE2 -0.40 -0.10 -0.04 -0.04 2.99 2.40 2wb5B1 LYS 302 HE3 -0.24 0.09 -0.08 -0.04 2.99 2.72 2wb5B1 SER 303 H -0.22 0.24 -0.22 -0.55 8.46 7.71 2wb5B1 SER 303 HA -0.21 0.14 0.69 -0.75 4.49 4.35 2wb5B1 SER 303 HB2 -0.51 0.07 0.13 -0.04 3.95 3.60 2wb5B1 SER 303 HB3 -0.44 -0.10 0.10 -0.04 3.93 3.44 2wb5B1 ALA 304 H -0.27 0.35 0.05 -0.55 8.40 7.98 2wb5B1 ALA 304 HA -0.66 0.06 0.18 -0.75 4.34 3.16 2wb5B1 ALA 304 HB3 -0.58 0.01 0.14 -0.04 1.41 0.94 2wb5B1 ALA 305 H -0.29 0.08 -0.13 -0.55 8.40 7.51 2wb5B1 ALA 305 HA -0.26 0.16 0.31 -0.75 4.34 3.79 2wb5B1 ALA 305 HB3 -0.19 0.02 0.00 -0.04 1.41 1.21 2wb5B1 LYS 306 H -0.45 0.06 -0.25 -0.55 8.42 7.22 2wb5B1 LYS 306 HA -0.34 0.08 0.40 -0.75 4.32 3.70 2wb5B1 LYS 306 HB2 -0.97 0.01 0.07 -0.04 1.87 0.95 2wb5B1 LYS 306 HB3 -1.79 0.04 -0.03 -0.04 1.79 -0.04 2wb5B1 LYS 306 HG2 -0.24 0.04 -0.02 -0.04 1.46 1.20 2wb5B1 LYS 306 HG3 -0.29 -0.04 -0.04 -0.04 1.46 1.05 2wb5B1 LYS 306 HD2 -0.23 -0.03 -0.00 -0.04 1.69 1.39 2wb5B1 LYS 306 HD3 -0.32 0.01 -0.02 -0.04 1.68 1.32 2wb5B1 LYS 306 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 2wb5B1 LYS 306 HE3 0.11 -0.07 -0.06 -0.04 2.99 2.93 2wb5B1 HIS 307 H -0.65 0.51 -0.23 -0.55 8.41 7.49 2wb5B1 HIS 307 HA -0.97 0.03 0.38 -0.75 4.63 3.31 2wb5B1 HIS 307 HB2 -0.37 0.16 0.11 -0.04 3.26 3.12 2wb5B1 HIS 307 HB3 -1.39 -0.00 -0.10 -0.04 3.20 1.67 2wb5B1 HIS 307 HD2 -0.69 -0.06 -0.14 -0.04 6.97 6.04 2wb5B1 HIS 307 HE1 0.09 0.20 -0.04 -0.04 7.75 7.95 2wb5B1 ALA 308 H -0.32 0.53 -0.01 -0.55 8.40 8.06 2wb5B1 ALA 308 HA -0.31 0.05 0.37 -0.75 4.34 3.70 2wb5B1 ALA 308 HB3 -0.55 0.02 0.01 -0.04 1.41 0.85 2wb5B1 GLN 309 H -0.17 0.55 -0.28 -0.55 8.47 8.02 2wb5B1 GLN 309 HA -0.05 0.04 0.42 -0.75 4.36 4.01 2wb5B1 GLN 309 HB2 -0.12 0.12 0.16 -0.04 2.15 2.28 2wb5B1 GLN 309 HB3 -0.04 -0.04 -0.04 -0.04 2.02 1.87 2wb5B1 GLN 309 HG2 -0.06 -0.03 0.00 -0.04 2.40 2.26 2wb5B1 GLN 309 HG3 -0.09 0.03 -0.00 -0.04 2.39 2.28 2wb5B1 GLN 309 HE21 -0.10 -0.07 -0.06 -0.04 6.97 6.70 2wb5B1 GLN 309 HE22 -0.09 0.06 -0.03 -0.04 7.69 7.59 2wb5B1 VAL 310 H 0.07 0.57 -0.09 -0.55 8.24 8.24 2wb5B1 VAL 310 HA 0.28 -0.02 0.40 -0.75 4.13 4.04 2wb5B1 VAL 310 HB 0.51 0.17 0.13 -0.04 2.12 2.89 2wb5B1 VAL 310 HG13 0.48 -0.02 -0.15 -0.04 0.97 1.24 2wb5B1 VAL 310 HG23 0.51 0.03 0.03 -0.04 0.95 1.48 2wb5B1 LEU 311 H 0.22 0.44 -0.35 -0.55 8.37 8.14 2wb5B1 LEU 311 HA 0.26 -0.00 0.30 -0.75 4.35 4.15 2wb5B1 LEU 311 HB2 0.11 0.18 0.18 -0.04 1.64 2.07 2wb5B1 LEU 311 HB3 0.18 -0.02 -0.03 -0.04 1.64 1.73 2wb5B1 LEU 311 HG 0.58 0.12 -0.01 -0.04 1.64 2.29 2wb5B1 LEU 311 HD13 0.46 -0.02 -0.12 -0.04 0.93 1.21 2wb5B1 LEU 311 HD23 0.22 0.00 -0.07 -0.04 0.89 1.00 2wb5B1 ASN 312 H 0.08 0.64 -0.00 -0.55 8.53 8.70 2wb5B1 ASN 312 HA 0.10 -0.01 0.49 -0.75 4.76 4.59 2wb5B1 ASN 312 HB2 0.01 0.05 0.19 -0.04 2.88 3.10 2wb5B1 ASN 312 HB3 0.02 -0.05 0.00 -0.04 2.79 2.72 2wb5B1 ASN 312 HD21 -0.06 0.50 0.05 -0.04 7.03 7.48 2wb5B1 ASN 312 HD22 -0.04 -0.10 -0.02 -0.04 7.74 7.54 2wb5B1 ARG 313 H 0.10 0.82 -0.03 -0.55 8.46 8.80 2wb5B1 ARG 313 HA 0.03 0.01 0.55 -0.75 4.34 4.17 2wb5B1 ARG 313 HB2 -0.12 0.11 0.11 -0.04 1.90 1.96 2wb5B1 ARG 313 HB3 -0.40 0.03 0.01 -0.04 1.80 1.39 2wb5B1 ARG 313 HG2 -0.12 -0.04 0.09 -0.04 1.67 1.56 2wb5B1 ARG 313 HG3 -0.21 -0.02 0.01 -0.04 1.67 1.40 2wb5B1 ARG 313 HD2 -1.23 0.03 -0.09 -0.04 3.22 1.88 2wb5B1 ARG 313 HD3 -0.30 -0.02 -0.02 -0.04 3.22 2.84 2wb5B1 PHE 314 H 0.53 0.74 -0.05 -0.55 8.34 9.01 2wb5B1 PHE 314 HA 0.37 -0.00 0.39 -0.75 4.62 4.62 2wb5B1 PHE 314 HB2 0.20 0.00 0.06 -0.04 3.15 3.37 2wb5B1 PHE 314 HB3 0.16 0.14 0.12 -0.04 3.06 3.44 2wb5B1 PHE 314 HD2 -0.12 0.00 -0.21 -0.04 7.28 6.92 2wb5B1 PHE 314 HE2 -0.37 0.05 -0.16 -0.04 7.38 6.86 2wb5B1 PHE 314 HZ -1.23 0.04 -0.11 -0.04 7.32 5.98 2wb5B1 ASN 315 H 0.33 0.73 -0.09 -0.55 8.53 8.96 2wb5B1 ASN 315 HA 0.23 -0.02 0.39 -0.75 4.76 4.60 2wb5B1 ASN 315 HB2 0.21 0.17 0.14 -0.04 2.88 3.36 2wb5B1 ASN 315 HB3 0.13 0.11 0.18 -0.04 2.79 3.17 2wb5B1 ASN 315 HD21 0.09 -0.01 -0.06 -0.04 7.03 7.01 2wb5B1 ASN 315 HD22 0.09 0.00 -0.01 -0.04 7.74 7.78 2wb5B1 GLU 316 H 0.11 0.56 -0.23 -0.55 8.60 8.49 2wb5B1 GLU 316 HA 0.03 0.00 0.52 -0.75 4.29 4.09 2wb5B1 GLU 316 HB2 0.04 0.11 0.18 -0.04 2.09 2.39 2wb5B1 GLU 316 HB3 0.05 0.09 0.24 -0.04 1.99 2.33 2wb5B1 GLU 316 HG2 0.01 -0.04 -0.01 -0.04 2.34 2.26 2wb5B1 GLU 316 HG3 0.01 -0.03 -0.16 -0.04 2.34 2.12 2wb5B1 GLU 317 H 0.10 0.76 0.09 -0.55 8.60 9.00 2wb5B1 GLU 317 HA 0.01 0.07 0.39 -0.75 4.29 4.00 2wb5B1 GLU 317 HB2 0.21 0.04 0.05 -0.04 2.09 2.36 2wb5B1 GLU 317 HB3 0.09 -0.04 0.15 -0.04 1.99 2.15 2wb5B1 GLU 317 HG2 0.03 -0.03 -0.01 -0.04 2.34 2.29 2wb5B1 GLU 317 HG3 0.06 0.08 0.10 -0.04 2.34 2.54 2wb5B1 PHE 318 H -0.05 0.20 -0.58 -0.55 8.34 7.36 2wb5B1 PHE 318 HA -0.30 0.17 0.83 -0.75 4.62 4.57 2wb5B1 PHE 318 HB2 -0.64 -0.06 -0.19 -0.04 3.15 2.22 2wb5B1 PHE 318 HB3 -1.32 0.11 0.04 -0.04 3.06 1.85 2wb5B1 PHE 318 HD2 -0.46 -0.00 -0.19 -0.04 7.28 6.58 2wb5B1 PHE 318 HE2 -0.40 -0.01 -0.21 -0.04 7.38 6.72 2wb5B1 PHE 318 HZ -0.20 0.13 -0.06 -0.04 7.32 7.15 2wb5B1 VAL 319 H -0.05 0.34 0.12 -0.55 8.24 8.09 2wb5B1 VAL 319 HA 0.06 0.07 0.26 -0.75 4.13 3.76 2wb5B1 VAL 319 HB 0.11 0.21 0.30 -0.04 2.12 2.70 2wb5B1 VAL 319 HG13 0.16 -0.00 -0.12 -0.04 0.97 0.96 2wb5B1 VAL 319 HG23 0.28 -0.02 -0.03 -0.04 0.95 1.14 2wb5B1 LYS 320 H -0.01 0.38 0.11 -0.55 8.42 8.34 2wb5B1 LYS 320 HA 0.00 0.14 0.73 -0.75 4.32 4.43 2wb5B1 LYS 320 HB2 -0.01 0.08 0.11 -0.04 1.87 2.01 2wb5B1 LYS 320 HB3 0.01 -0.03 0.08 -0.04 1.79 1.80 2wb5B1 LYS 320 HG2 0.04 0.00 -0.00 -0.04 1.46 1.46 2wb5B1 LYS 320 HG3 0.04 0.21 0.10 -0.04 1.46 1.76 2wb5B1 LYS 320 HD2 0.02 -0.00 0.05 -0.04 1.69 1.71 2wb5B1 LYS 320 HD3 0.02 -0.03 0.01 -0.04 1.68 1.65 2wb5B1 LYS 320 HE2 0.04 -0.00 -0.02 -0.04 2.99 2.97 2wb5B1 LYS 320 HE3 0.05 0.00 -0.11 -0.04 2.99 2.90 2wb5B1 ALA 321 H -0.08 0.27 -0.12 -0.55 8.40 7.92 2wb5B1 ALA 321 HA -0.07 -0.01 0.37 -0.75 4.34 3.87 2wb5B1 ALA 321 HB3 -0.13 0.02 -0.09 -0.04 1.41 1.17 2wb5B1 LYS 322 H -0.18 0.04 -1.08 -0.55 8.42 6.65 2wb5B1 LYS 322 HA -0.23 0.11 0.68 -0.75 4.32 4.13 2wb5B1 LYS 322 HB2 -0.64 0.52 0.06 -0.04 1.87 1.77 2wb5B1 LYS 322 HB3 -0.25 -0.06 -0.06 -0.04 1.79 1.37 2wb5B1 LYS 322 HG2 -1.32 0.00 -0.03 -0.04 1.46 0.07 2wb5B1 LYS 322 HG3 -0.46 -0.07 0.07 -0.04 1.46 0.96 2wb5B1 LYS 322 HD2 -0.55 0.02 -0.14 -0.04 1.69 0.97 2wb5B1 LYS 322 HD3 -1.26 0.02 -0.05 -0.04 1.68 0.35 2wb5B1 LYS 322 HE2 -1.82 0.02 -0.02 -0.04 2.99 1.12 2wb5B1 LYS 322 HE3 -0.43 -0.04 -0.01 -0.04 2.99 2.47 2wb5B1 GLY 323 H -0.05 0.19 -0.03 -0.55 8.43 8.00 2wb5B1 GLY 323 HA2 0.01 0.00 0.48 -0.51 4.01 3.99 2wb5B1 GLY 323 HA3 0.00 0.02 0.30 -0.51 4.01 3.83 2wb5B1 ASP 324 H 0.07 0.52 -0.28 -0.55 8.40 8.16 2wb5B1 ASP 324 HA 0.08 0.18 0.93 -0.75 4.63 5.07 2wb5B1 ASP 324 HB2 0.08 -0.05 0.22 -0.04 2.71 2.92 2wb5B1 ASP 324 HB3 0.07 -0.05 0.09 -0.04 2.70 2.77 2wb5B1 VAL 325 H 0.11 0.18 -0.44 -0.55 8.24 7.54 2wb5B1 VAL 325 HA 0.24 0.24 1.00 -0.75 4.13 4.86 2wb5B1 VAL 325 HB 0.18 0.05 0.08 -0.04 2.12 2.38 2wb5B1 VAL 325 HG13 0.49 0.08 -0.23 -0.04 0.97 1.27 2wb5B1 VAL 325 HG23 0.36 -0.03 -0.14 -0.04 0.95 1.09 2wb5B1 LYS 326 H 0.21 0.49 0.31 -0.55 8.42 8.87 2wb5B1 LYS 326 HA 0.14 0.07 0.39 -0.75 4.32 4.16 2wb5B1 LYS 326 HB2 0.17 -0.04 0.13 -0.04 1.87 2.10 2wb5B1 LYS 326 HB3 0.16 0.01 0.17 -0.04 1.79 2.09 2wb5B1 LYS 326 HG2 0.12 -0.01 -0.01 -0.04 1.46 1.51 2wb5B1 LYS 326 HG3 0.13 0.07 0.08 -0.04 1.46 1.70 2wb5B1 LYS 326 HD2 0.11 -0.03 0.00 -0.04 1.69 1.74 2wb5B1 LYS 326 HD3 0.11 -0.00 0.03 -0.04 1.68 1.78 2wb5B1 LYS 326 HE2 0.08 -0.02 0.00 -0.04 2.99 3.01 2wb5B1 LYS 326 HE3 0.08 -0.00 0.00 -0.04 2.99 3.03 2wb5B1 PRO 327 HA 0.16 -0.01 0.46 -0.51 4.44 4.54 2wb5B1 PRO 327 HB2 0.15 -0.07 0.04 -0.04 2.28 2.36 2wb5B1 PRO 327 HB3 0.13 0.45 0.23 -0.04 2.02 2.79 2wb5B1 PRO 327 HG2 0.14 -0.00 0.08 -0.04 2.03 2.21 2wb5B1 PRO 327 HG3 0.12 0.03 0.12 -0.04 2.03 2.26 2wb5B1 PRO 327 HD2 0.16 0.05 0.19 -0.04 3.68 4.04 2wb5B1 PRO 327 HD3 0.13 0.11 0.20 -0.04 3.65 4.05 2wb5B1 LEU 328 H 0.19 0.06 0.19 -0.55 8.37 8.26 2wb5B1 LEU 328 HA 0.24 0.14 0.57 -0.75 4.35 4.54 2wb5B1 LEU 328 HB2 0.23 -0.04 0.15 -0.04 1.64 1.94 2wb5B1 LEU 328 HB3 0.17 -0.04 -0.07 -0.04 1.64 1.65 2wb5B1 LEU 328 HG 0.46 -0.01 -0.04 -0.04 1.64 2.01 2wb5B1 LEU 328 HD13 0.22 -0.02 -0.04 -0.04 0.93 1.06 2wb5B1 LEU 328 HD23 0.00 0.05 -0.11 -0.04 0.89 0.79 2wb5B1 ILE 329 H 0.08 0.54 0.41 -0.55 8.25 8.73 2wb5B1 ILE 329 HA 0.02 0.21 0.88 -0.75 4.18 4.54 2wb5B1 ILE 329 HB -0.03 -0.06 0.04 -0.04 1.89 1.80 2wb5B1 ILE 329 HG12 -0.17 -0.04 -0.15 -0.04 1.49 1.08 2wb5B1 ILE 329 HG13 0.07 0.13 -0.28 -0.04 1.21 1.09 2wb5B1 ILE 329 HG23 -0.03 -0.02 -0.22 -0.04 0.93 0.62 2wb5B1 ILE 329 HD13 0.16 -0.01 -0.20 -0.04 0.88 0.79 2wb5B1 THR 330 H 0.11 0.75 0.35 -0.55 8.28 8.94 2wb5B1 THR 330 HA 0.18 0.20 0.76 -0.75 4.39 4.77 2wb5B1 THR 330 HB 0.24 -0.01 -0.22 -0.04 4.32 4.28 2wb5B1 THR 330 HG23 0.34 0.03 -0.24 -0.04 1.22 1.31 2wb5B1 VAL 331 H 0.32 0.30 0.20 -0.55 8.24 8.52 2wb5B1 VAL 331 HA 0.10 0.26 0.69 -0.75 4.13 4.43 2wb5B1 VAL 331 HB -0.10 0.04 -0.08 -0.04 2.12 1.94 2wb5B1 VAL 331 HG13 -0.32 -0.05 -0.02 -0.04 0.97 0.54 2wb5B1 VAL 331 HG23 -0.34 0.09 -0.13 -0.04 0.95 0.52 2wb5B1 PRO 332 HA 0.09 0.07 0.45 -0.51 4.44 4.54 2wb5B1 PRO 332 HB2 -0.15 -0.02 -0.01 -0.04 2.28 2.06 2wb5B1 PRO 332 HB3 -1.53 -0.00 0.04 -0.04 2.02 0.49 2wb5B1 PRO 332 HG2 -0.05 0.16 0.05 -0.04 2.03 2.15 2wb5B1 PRO 332 HG3 -0.21 0.06 -0.02 -0.04 2.03 1.82 2wb5B1 PRO 332 HD2 0.08 0.11 0.11 -0.04 3.68 3.94 2wb5B1 PRO 332 HD3 0.05 0.22 0.17 -0.04 3.65 4.05 2wb5B1 THR 333 H -0.06 0.07 0.07 -0.55 8.28 7.81 2wb5B1 THR 333 HA 0.05 0.12 0.28 -0.75 4.39 4.08 2wb5B1 THR 333 HB -0.79 -0.14 0.03 -0.04 4.32 3.39 2wb5B1 THR 333 HG23 -0.12 -0.02 -0.00 -0.04 1.22 1.03 2wb5B1 GLU 334 H -0.60 0.02 -0.12 -0.55 8.60 7.36 2wb5B1 GLU 334 HA -0.37 0.09 0.78 -0.75 4.29 4.04 2wb5B1 GLU 334 HB2 -0.01 -0.04 0.05 -0.04 2.09 2.05 2wb5B1 GLU 334 HB3 -0.11 0.06 -0.28 -0.04 1.99 1.63 2wb5B1 GLU 334 HG2 -0.27 0.08 0.01 -0.04 2.34 2.12 2wb5B1 GLU 334 HG3 -0.61 -0.11 -0.05 -0.04 2.34 1.52 2wb5B1 TYR 335 H -0.72 -0.01 -0.01 -0.55 8.29 7.00 2wb5B1 TYR 335 HA 0.05 0.30 0.90 -0.75 4.56 5.06 2wb5B1 TYR 335 HB2 -0.08 -0.04 0.05 -0.04 3.06 2.94 2wb5B1 TYR 335 HB3 -0.11 0.27 -0.26 -0.04 2.98 2.83 2wb5B1 TYR 335 HD2 -0.18 0.12 -0.30 -0.04 7.15 6.75 2wb5B1 TYR 335 HE2 -0.22 -0.11 0.01 -0.04 6.85 6.49 2wb5B1 ASP 336 H -0.33 -0.01 0.09 -0.55 8.40 7.60 2wb5B1 ASP 336 HA 0.27 0.26 0.69 -0.75 4.63 5.10 2wb5B1 ASP 336 HB2 0.06 0.12 -0.35 -0.04 2.71 2.49 2wb5B1 ASP 336 HB3 0.01 0.08 -0.32 -0.04 2.70 2.43 2wb5B1 THR 337 H 0.28 0.61 0.13 -0.55 8.28 8.75 2wb5B1 THR 337 HA 0.12 0.06 0.17 -0.75 4.39 3.99 2wb5B1 THR 337 HB 0.15 0.03 0.16 -0.04 4.32 4.62 2wb5B1 THR 337 HG23 0.07 0.01 -0.10 -0.04 1.22 1.17 2wb5B1 GLY 338 H 0.04 0.40 -0.03 -0.55 8.43 8.30 2wb5B1 GLY 338 HA2 0.00 0.09 0.51 -0.51 4.01 4.11 2wb5B1 GLY 338 HA3 -0.01 0.02 0.35 -0.51 4.01 3.86 2wb5B1 ALA 339 H -0.07 0.16 -0.39 -0.55 8.40 7.55 2wb5B1 ALA 339 HA -0.10 0.17 0.64 -0.75 4.34 4.29 2wb5B1 ALA 339 HB3 -0.25 -0.04 0.10 -0.04 1.41 1.18 2wb5B1 MET 340 H -0.01 0.32 -0.18 -0.55 8.47 8.04 2wb5B1 MET 340 HA -0.00 0.05 0.70 -0.75 4.52 4.51 2wb5B1 MET 340 HB2 0.04 0.02 -0.16 -0.04 2.15 2.02 2wb5B1 MET 340 HB3 0.06 -0.01 -0.03 -0.04 2.03 2.01 2wb5B1 MET 340 HG2 0.06 0.14 -0.40 -0.04 2.63 2.39 2wb5B1 MET 340 HG3 -0.01 -0.08 -0.43 -0.04 2.56 2.00 2wb5B1 MET 340 HE3 0.12 0.06 -0.12 -0.04 2.10 2.11 2wb5B1 VAL 341 H -0.00 0.48 -0.06 -0.55 8.24 8.10 2wb5B1 VAL 341 HA -0.01 0.18 0.95 -0.75 4.13 4.50 2wb5B1 VAL 341 HB 0.01 0.05 -0.01 -0.04 2.12 2.13 2wb5B1 VAL 341 HG13 -0.01 -0.03 -0.43 -0.04 0.97 0.47 2wb5B1 VAL 341 HG23 -0.00 -0.02 -0.36 -0.04 0.95 0.53 2wb5B1 SER 342 H -0.01 0.81 0.22 -0.55 8.46 8.93 2wb5B1 SER 342 HA -0.01 0.14 0.91 -0.75 4.49 4.78 2wb5B1 SER 342 HB2 -0.02 0.02 -0.02 -0.04 3.95 3.89 2wb5B1 SER 342 HB3 -0.01 0.03 0.06 -0.04 3.93 3.96 2wb5B1 ASN 343 H -0.01 0.15 0.09 -0.55 8.53 8.22 2wb5B1 ASN 343 HA -0.00 0.01 0.32 -0.75 4.76 4.33 2wb5B1 ASN 343 HB2 -0.01 0.09 0.01 -0.04 2.88 2.93 2wb5B1 ASN 343 HB3 -0.01 0.03 0.17 -0.04 2.79 2.94 2wb5B1 ASN 343 HD21 -0.01 0.00 -0.00 -0.04 7.03 6.98 2wb5B1 ASN 343 HD22 -0.01 0.03 -0.02 -0.04 7.74 7.70 2wb5B1 GLY 344 H -0.01 0.05 -0.26 -0.55 8.43 7.67 2wb5B1 GLY 344 HA2 -0.01 -0.03 0.21 -0.51 4.01 3.67 2wb5B1 GLY 344 HA3 -0.01 0.06 0.30 -0.51 4.01 3.86 2wb5B1 GLN 345 H -0.02 0.47 -0.66 -0.55 8.47 7.71 2wb5B1 GLN 345 HA -0.03 0.22 0.91 -0.75 4.36 4.71 2wb5B1 GLN 345 HB2 -0.02 0.06 0.05 -0.04 2.15 2.20 2wb5B1 GLN 345 HB3 -0.03 0.04 0.00 -0.04 2.02 2.00 2wb5B1 GLN 345 HG2 -0.02 0.04 -0.14 -0.04 2.40 2.24 2wb5B1 GLN 345 HG3 -0.02 -0.07 -0.01 -0.04 2.39 2.25 2wb5B1 GLN 345 HE21 -0.03 -0.02 0.01 -0.04 6.97 6.90 2wb5B1 GLN 345 HE22 -0.02 -0.04 -0.07 -0.04 7.69 7.52 2wb5B1 PRO 346 HA -0.02 0.21 0.68 -0.51 4.44 4.80 2wb5B1 PRO 346 HB2 -0.05 -0.05 -0.01 -0.04 2.28 2.13 2wb5B1 PRO 346 HB3 -0.07 0.06 0.06 -0.04 2.02 2.04 2wb5B1 PRO 346 HG2 -0.05 -0.03 0.12 -0.04 2.03 2.03 2wb5B1 PRO 346 HG3 -0.08 0.14 0.08 -0.04 2.03 2.14 2wb5B1 PRO 346 HD2 -0.04 0.09 0.27 -0.04 3.68 3.96 2wb5B1 PRO 346 HD3 -0.05 0.19 0.12 -0.04 3.65 3.87 2wb5B1 ARG 347 H -0.01 0.47 0.20 -0.55 8.46 8.57 2wb5B1 ARG 347 HA -0.01 0.13 0.55 -0.75 4.34 4.25 2wb5B1 ARG 347 HB2 0.01 -0.05 0.03 -0.04 1.90 1.85 2wb5B1 ARG 347 HB3 -0.00 -0.09 0.13 -0.04 1.80 1.79 2wb5B1 ARG 347 HG2 -0.02 -0.00 -0.11 -0.04 1.67 1.50 2wb5B1 ARG 347 HG3 -0.01 0.00 -0.39 -0.04 1.67 1.23 2wb5B1 ARG 347 HD2 -0.03 0.27 -0.23 -0.04 3.22 3.19 2wb5B1 ARG 347 HD3 -0.03 -0.09 -0.04 -0.04 3.22 3.02 2wb5B1 ALA 348 H -0.00 0.15 0.15 -0.55 8.40 8.15 2wb5B1 ALA 348 HA -0.03 0.13 0.27 -0.75 4.34 3.96 2wb5B1 ALA 348 HB3 -0.02 0.02 0.12 -0.04 1.41 1.49 2wb5B1 TYR 349 H 0.10 0.11 -0.05 -0.55 8.29 7.90 2wb5B1 TYR 349 HA -0.05 -0.01 0.50 -0.75 4.56 4.25 2wb5B1 TYR 349 HB2 -0.06 0.05 0.14 -0.04 3.06 3.15 2wb5B1 TYR 349 HB3 -0.05 0.02 0.10 -0.04 2.98 3.00 2wb5B1 TYR 349 HD2 -0.09 0.13 -0.18 -0.04 7.15 6.98 2wb5B1 TYR 349 HE2 -0.31 0.05 -0.13 -0.04 6.85 6.42 2wb5B1 THR 350 H 0.16 0.11 -0.18 -0.55 8.28 7.82 2wb5B1 THR 350 HA 0.15 0.02 0.38 -0.75 4.39 4.19 2wb5B1 THR 350 HB 0.04 0.10 0.20 -0.04 4.32 4.62 2wb5B1 THR 350 HG23 0.01 0.02 -0.10 -0.04 1.22 1.12 2wb5B1 ARG 351 H -0.03 0.60 -0.19 -0.55 8.46 8.29 2wb5B1 ARG 351 HA -0.12 0.09 0.27 -0.75 4.34 3.83 2wb5B1 ARG 351 HB2 -0.06 0.07 0.01 -0.04 1.90 1.87 2wb5B1 ARG 351 HB3 -0.06 -0.02 0.04 -0.04 1.80 1.72 2wb5B1 ARG 351 HG2 -0.08 -0.03 -0.37 -0.04 1.67 1.15 2wb5B1 ARG 351 HG3 -0.08 0.03 -0.10 -0.04 1.67 1.48 2wb5B1 ARG 351 HD2 -0.05 -0.03 -0.05 -0.04 3.22 3.04 2wb5B1 ARG 351 HD3 -0.05 0.04 -0.02 -0.04 3.22 3.14 2wb5B1 ILE 352 H -0.10 0.60 -0.03 -0.55 8.25 8.16 2wb5B1 ILE 352 HA -0.11 0.06 0.41 -0.75 4.18 3.79 2wb5B1 ILE 352 HB -0.19 -0.01 0.16 -0.04 1.89 1.80 2wb5B1 ILE 352 HG12 -0.10 -0.01 0.04 -0.04 1.49 1.38 2wb5B1 ILE 352 HG13 -0.09 0.09 0.11 -0.04 1.21 1.27 2wb5B1 ILE 352 HG23 -0.16 -0.03 -0.11 -0.04 0.93 0.58 2wb5B1 ILE 352 HD13 -0.10 -0.04 -0.01 -0.04 0.88 0.68 2wb5B1 PHE 353 H -0.12 0.60 -0.11 -0.55 8.34 8.15 2wb5B1 PHE 353 HA -0.21 -0.08 0.35 -0.75 4.62 3.92 2wb5B1 PHE 353 HB2 -0.62 -0.06 0.13 -0.04 3.15 2.56 2wb5B1 PHE 353 HB3 -0.10 0.14 0.17 -0.04 3.06 3.23 2wb5B1 PHE 353 HD2 0.03 0.05 -0.11 -0.04 7.28 7.20 2wb5B1 PHE 353 HE2 0.04 0.02 -0.14 -0.04 7.38 7.27 2wb5B1 PHE 353 HZ 0.29 0.03 -0.17 -0.04 7.32 7.43 2wb5B1 ALA 354 H -0.05 0.83 0.06 -0.55 8.40 8.70 2wb5B1 ALA 354 HA -0.21 0.01 0.42 -0.75 4.34 3.81 2wb5B1 ALA 354 HB3 -0.56 0.03 0.06 -0.04 1.41 0.89 2wb5B1 GLU 355 H -0.13 0.34 -0.37 -0.55 8.60 7.89 2wb5B1 GLU 355 HA -0.08 0.15 0.45 -0.75 4.29 4.05 2wb5B1 GLU 355 HB2 -0.07 -0.08 0.10 -0.04 2.09 1.99 2wb5B1 GLU 355 HB3 -0.09 0.01 0.07 -0.04 1.99 1.94 2wb5B1 GLU 355 HG2 -0.11 0.15 0.17 -0.04 2.34 2.52 2wb5B1 GLU 355 HG3 -0.09 -0.05 -0.19 -0.04 2.34 1.97 2wb5B1 THR 356 H -0.15 0.30 -0.19 -0.55 8.28 7.69 2wb5B1 THR 356 HA -0.11 0.10 0.77 -0.75 4.39 4.40 2wb5B1 THR 356 HB -0.27 -0.03 0.08 -0.04 4.32 4.06 2wb5B1 THR 356 HG23 -0.15 -0.04 -0.09 -0.04 1.22 0.90 2wb5B1 VAL 357 H -0.23 0.58 0.05 -0.55 8.24 8.09 2wb5B1 VAL 357 HA -0.16 -0.12 0.32 -0.75 4.13 3.42 2wb5B1 VAL 357 HB -0.64 -0.10 0.09 -0.04 2.12 1.42 2wb5B1 VAL 357 HG13 0.14 0.07 -0.06 -0.04 0.97 1.09 2wb5B1 VAL 357 HG23 -0.04 -0.01 -0.06 -0.04 0.95 0.81 2wb5B1 ASP 358 H -0.01 -0.04 0.16 -0.55 8.40 7.97 2wb5B1 ASP 358 HA 0.01 0.11 0.36 -0.75 4.63 4.35 2wb5B1 ASP 358 HB2 0.06 -0.05 0.09 -0.04 2.71 2.76 2wb5B1 ASP 358 HB3 0.05 -0.10 0.04 -0.04 2.70 2.65 2wb5B1 PRO 359 HA 0.07 0.25 0.49 -0.51 4.44 4.74 2wb5B1 PRO 359 HB2 0.05 -0.07 0.06 -0.04 2.28 2.27 2wb5B1 PRO 359 HB3 0.05 0.09 0.13 -0.04 2.02 2.25 2wb5B1 PRO 359 HG2 0.02 -0.04 0.10 -0.04 2.03 2.06 2wb5B1 PRO 359 HG3 0.03 0.16 0.10 -0.04 2.03 2.27 2wb5B1 PRO 359 HD2 0.03 -0.01 0.23 -0.04 3.68 3.89 2wb5B1 PRO 359 HD3 0.02 0.22 0.18 -0.04 3.65 4.03 2wb5B1 SER 360 H 0.07 0.01 -0.25 -0.55 8.46 7.73 2wb5B1 SER 360 HA 0.08 0.18 0.51 -0.75 4.49 4.50 2wb5B1 SER 360 HB2 0.08 0.01 0.13 -0.04 3.95 4.13 2wb5B1 SER 360 HB3 0.07 -0.04 0.05 -0.04 3.93 3.97 2wb5B1 ILE 361 H 0.09 0.33 -0.50 -0.55 8.25 7.63 2wb5B1 ILE 361 HA 0.12 0.08 0.66 -0.75 4.18 4.28 2wb5B1 ILE 361 HB 0.10 0.25 -0.02 -0.04 1.89 2.18 2wb5B1 ILE 361 HG12 0.15 -0.02 -0.04 -0.04 1.49 1.54 2wb5B1 ILE 361 HG13 0.11 -0.12 -0.14 -0.04 1.21 1.02 2wb5B1 ILE 361 HG23 0.15 -0.01 -0.34 -0.04 0.93 0.68 2wb5B1 ILE 361 HD13 0.12 -0.03 -0.13 -0.04 0.88 0.80 2wb5B1 GLU 362 H 0.09 0.62 0.21 -0.55 8.60 8.97 2wb5B1 GLU 362 HA 0.05 0.19 0.72 -0.75 4.29 4.49 2wb5B1 GLU 362 HB2 -0.06 -0.02 0.03 -0.04 2.09 2.00 2wb5B1 GLU 362 HB3 -0.17 -0.08 -0.16 -0.04 1.99 1.54 2wb5B1 GLU 362 HG2 0.10 0.07 -0.14 -0.04 2.34 2.32 2wb5B1 GLU 362 HG3 0.11 -0.01 -0.12 -0.04 2.34 2.29 2wb5B1 VAL 363 H 0.01 0.27 0.18 -0.55 8.24 8.14 2wb5B1 VAL 363 HA 0.08 0.17 0.88 -0.75 4.13 4.50 2wb5B1 VAL 363 HB -0.31 -0.02 0.07 -0.04 2.12 1.82 2wb5B1 VAL 363 HG13 -0.19 0.00 -0.10 -0.04 0.97 0.64 2wb5B1 VAL 363 HG23 0.04 0.05 -0.19 -0.04 0.95 0.82 2wb5B1 MET 364 H 0.10 0.60 0.37 -0.55 8.47 8.99 2wb5B1 MET 364 HA 0.21 0.44 0.86 -0.75 4.52 5.28 2wb5B1 MET 364 HB2 0.15 -0.10 -0.03 -0.04 2.15 2.13 2wb5B1 MET 364 HB3 0.21 -0.07 -0.22 -0.04 2.03 1.91 2wb5B1 MET 364 HG2 -0.05 -0.05 -0.28 -0.04 2.63 2.21 2wb5B1 MET 364 HG3 0.13 0.44 0.01 -0.04 2.56 3.10 2wb5B1 MET 364 HE3 0.03 -0.01 -0.36 -0.04 2.10 1.71 2wb5B1 TRP 365 H 0.57 0.56 0.48 -0.55 7.97 9.04 2wb5B1 TRP 365 HA 0.08 0.18 0.46 -0.75 4.62 4.58 2wb5B1 TRP 365 HB2 0.07 0.09 0.17 -0.04 3.23 3.51 2wb5B1 TRP 365 HB3 0.03 0.07 -0.07 -0.04 3.23 3.22 2wb5B1 TRP 365 HD1 0.08 -0.04 -0.08 -0.04 7.22 7.13 2wb5B1 TRP 365 HE1 0.09 -0.09 -0.20 -0.04 10.20 9.95 2wb5B1 TRP 365 HE3 0.09 0.26 0.03 -0.04 7.59 7.93 2wb5B1 TRP 365 HZ2 0.09 -0.12 -0.24 -0.04 7.44 7.13 2wb5B1 TRP 365 HZ3 0.14 0.04 -0.25 -0.04 7.13 7.01 2wb5B1 TRP 365 HH2 0.12 -0.03 -0.09 -0.04 7.19 7.15 2wb5B1 THR 366 H 0.06 0.52 0.39 -0.55 8.28 8.71 2wb5B1 THR 366 HA -0.06 0.28 0.81 -0.75 4.39 4.67 2wb5B1 THR 366 HB -0.03 0.07 0.32 -0.04 4.32 4.64 2wb5B1 THR 366 HG23 -0.20 0.02 0.01 -0.04 1.22 1.01 2wb5B1 GLY 367 H -1.30 0.06 0.03 -0.55 8.43 6.67 2wb5B1 GLY 367 HA2 -0.38 0.01 0.27 -0.51 4.01 3.40 2wb5B1 GLY 367 HA3 -0.04 0.26 0.93 -0.51 4.01 4.66 2wb5B1 PRO 368 HA 0.19 -0.04 0.47 -0.51 4.44 4.55 2wb5B1 PRO 368 HB2 0.10 0.03 0.06 -0.04 2.28 2.43 2wb5B1 PRO 368 HB3 0.11 0.01 0.14 -0.04 2.02 2.24 2wb5B1 PRO 368 HG2 0.13 0.13 0.18 -0.04 2.03 2.43 2wb5B1 PRO 368 HG3 0.18 -0.05 0.14 -0.04 2.03 2.25 2wb5B1 PRO 368 HD2 0.17 0.33 0.35 -0.04 3.68 4.49 2wb5B1 PRO 368 HD3 0.18 0.04 0.33 -0.04 3.65 4.16 2wb5B1 GLY 369 H 0.08 0.31 -0.41 -0.55 8.43 7.86 2wb5B1 GLY 369 HA2 0.03 0.04 0.57 -0.51 4.01 4.14 2wb5B1 GLY 369 HA3 0.05 0.10 0.22 -0.51 4.01 3.87 2wb5B1 VAL 370 H 0.06 0.14 0.10 -0.55 8.24 7.99 2wb5B1 VAL 370 HA 0.08 0.11 0.51 -0.75 4.13 4.08 2wb5B1 VAL 370 HB 0.24 -0.02 0.11 -0.04 2.12 2.41 2wb5B1 VAL 370 HG13 0.11 0.02 -0.13 -0.04 0.97 0.92 2wb5B1 VAL 370 HG23 -0.12 -0.01 0.02 -0.04 0.95 0.80 2wb5B1 VAL 371 H 0.13 0.16 0.06 -0.55 8.24 8.05 2wb5B1 VAL 371 HA -0.25 0.24 0.61 -0.75 4.13 3.97 2wb5B1 VAL 371 HB -0.39 -0.16 0.17 -0.04 2.12 1.70 2wb5B1 VAL 371 HG13 -0.22 0.06 -0.24 -0.04 0.97 0.54 2wb5B1 VAL 371 HG23 -0.30 0.01 -0.10 -0.04 0.95 0.52 2wb5B1 THR 372 H -0.33 0.30 0.03 -0.55 8.28 7.73 2wb5B1 THR 372 HA -0.02 0.21 1.01 -0.75 4.39 4.85 2wb5B1 THR 372 HB 0.02 -0.15 -0.44 -0.04 4.32 3.71 2wb5B1 THR 372 HG23 0.17 -0.01 -0.08 -0.04 1.22 1.26 2wb5B1 ASN 373 H 0.05 0.09 0.21 -0.55 8.53 8.33 2wb5B1 ASN 373 HA 0.08 0.02 0.47 -0.75 4.76 4.57 2wb5B1 ASN 373 HB2 0.05 -0.04 0.11 -0.04 2.88 2.96 2wb5B1 ASN 373 HB3 0.06 -0.03 0.01 -0.04 2.79 2.80 2wb5B1 ASN 373 HD21 0.00 0.02 -0.02 -0.04 7.03 6.99 2wb5B1 ASN 373 HD22 0.02 -0.02 0.02 -0.04 7.74 7.72 2wb5B1 GLU 374 H 0.17 0.10 -0.14 -0.55 8.60 8.18 2wb5B1 GLU 374 HA 0.08 0.24 1.00 -0.75 4.29 4.86 2wb5B1 GLU 374 HB2 0.06 -0.08 -0.02 -0.04 2.09 2.00 2wb5B1 GLU 374 HB3 0.01 0.05 0.00 -0.04 1.99 2.01 2wb5B1 GLU 374 HG2 -0.04 0.09 -0.16 -0.04 2.34 2.18 2wb5B1 GLU 374 HG3 0.03 -0.12 -0.35 -0.04 2.34 1.86 2wb5B1 ILE 375 H -0.12 0.40 0.09 -0.55 8.25 8.07 2wb5B1 ILE 375 HA 0.10 0.22 0.76 -0.75 4.18 4.50 2wb5B1 ILE 375 HB -0.18 -0.06 0.22 -0.04 1.89 1.83 2wb5B1 ILE 375 HG12 0.05 -0.05 0.13 -0.04 1.49 1.57 2wb5B1 ILE 375 HG13 -0.02 -0.00 -0.26 -0.04 1.21 0.89 2wb5B1 ILE 375 HG23 0.17 -0.01 -0.09 -0.04 0.93 0.96 2wb5B1 ILE 375 HD13 -0.32 0.05 -0.15 -0.04 0.88 0.42 2wb5B1 PRO 376 HA 0.04 0.09 0.54 -0.51 4.44 4.60 2wb5B1 PRO 376 HB2 0.07 -0.12 0.01 -0.04 2.28 2.20 2wb5B1 PRO 376 HB3 0.04 0.10 0.12 -0.04 2.02 2.25 2wb5B1 PRO 376 HG2 0.07 0.05 0.04 -0.04 2.03 2.15 2wb5B1 PRO 376 HG3 0.05 0.10 0.03 -0.04 2.03 2.18 2wb5B1 PRO 376 HD2 0.12 0.03 0.11 -0.04 3.68 3.90 2wb5B1 PRO 376 HD3 0.09 0.26 -0.19 -0.04 3.65 3.76 2wb5B1 LEU 377 H 0.08 0.16 0.21 -0.55 8.37 8.27 2wb5B1 LEU 377 HA 0.18 0.12 0.37 -0.75 4.35 4.27 2wb5B1 LEU 377 HB2 0.10 -0.03 0.15 -0.04 1.64 1.81 2wb5B1 LEU 377 HB3 0.10 -0.02 0.09 -0.04 1.64 1.78 2wb5B1 LEU 377 HG 0.27 0.04 -0.18 -0.04 1.64 1.72 2wb5B1 LEU 377 HD13 0.23 -0.01 -0.12 -0.04 0.93 0.99 2wb5B1 LEU 377 HD23 0.10 0.01 -0.02 -0.04 0.89 0.94 2wb5B1 SER 378 H 0.07 0.08 -0.17 -0.55 8.46 7.89 2wb5B1 SER 378 HA 0.01 0.12 0.34 -0.75 4.49 4.22 2wb5B1 SER 378 HB2 0.02 0.07 0.01 -0.04 3.95 4.02 2wb5B1 SER 378 HB3 0.04 0.03 0.07 -0.04 3.93 4.03 2wb5B1 ASP 379 H 0.10 0.28 -0.39 -0.55 8.40 7.84 2wb5B1 ASP 379 HA 0.07 0.07 0.42 -0.75 4.63 4.45 2wb5B1 ASP 379 HB2 0.15 -0.04 0.07 -0.04 2.71 2.85 2wb5B1 ASP 379 HB3 0.25 0.15 0.05 -0.04 2.70 3.11 2wb5B1 ALA 380 H 0.22 0.35 -0.09 -0.55 8.40 8.33 2wb5B1 ALA 380 HA 0.09 0.05 0.45 -0.75 4.34 4.19 2wb5B1 ALA 380 HB3 0.35 0.04 0.06 -0.04 1.41 1.82 2wb5B1 GLN 381 H -0.20 0.33 -0.41 -0.55 8.47 7.65 2wb5B1 GLN 381 HA -1.36 0.09 0.33 -0.75 4.36 2.66 2wb5B1 GLN 381 HB2 -0.53 -0.01 0.01 -0.04 2.15 1.58 2wb5B1 GLN 381 HB3 -0.22 0.08 0.14 -0.04 2.02 1.98 2wb5B1 GLN 381 HG2 -0.22 0.01 -0.24 -0.04 2.40 1.91 2wb5B1 GLN 381 HG3 -0.32 0.02 -0.02 -0.04 2.39 2.03 2wb5B1 GLN 381 HE21 0.02 -0.03 -0.04 -0.04 6.97 6.89 2wb5B1 GLN 381 HE22 0.01 0.04 -0.05 -0.04 7.69 7.64 2wb5B1 LEU 382 H -0.15 0.45 -0.07 -0.55 8.37 8.05 2wb5B1 LEU 382 HA -0.11 0.05 0.38 -0.75 4.35 3.91 2wb5B1 LEU 382 HB2 -0.05 0.01 0.13 -0.04 1.64 1.69 2wb5B1 LEU 382 HB3 -0.06 0.07 0.18 -0.04 1.64 1.79 2wb5B1 LEU 382 HG -0.06 0.02 -0.32 -0.04 1.64 1.24 2wb5B1 LEU 382 HD13 -0.04 0.01 -0.02 -0.04 0.93 0.84 2wb5B1 LEU 382 HD23 0.00 -0.04 -0.08 -0.04 0.89 0.74 2wb5B1 ILE 383 H -0.25 0.44 -0.27 -0.55 8.25 7.61 2wb5B1 ILE 383 HA -0.18 0.04 0.35 -0.75 4.18 3.63 2wb5B1 ILE 383 HB -0.98 0.07 0.07 -0.04 1.89 1.01 2wb5B1 ILE 383 HG12 -0.20 0.21 0.02 -0.04 1.49 1.48 2wb5B1 ILE 383 HG13 -0.71 -0.10 -0.11 -0.04 1.21 0.25 2wb5B1 ILE 383 HG23 -0.86 0.00 -0.17 -0.04 0.93 -0.13 2wb5B1 ILE 383 HD13 -0.09 -0.02 -0.19 -0.04 0.88 0.53 2wb5B1 SER 384 H -0.33 0.55 -0.06 -0.55 8.46 8.07 2wb5B1 SER 384 HA -0.08 0.14 0.54 -0.75 4.49 4.34 2wb5B1 SER 384 HB2 -0.06 0.00 0.23 -0.04 3.95 4.08 2wb5B1 SER 384 HB3 -0.24 -0.05 0.19 -0.04 3.93 3.79 2wb5B1 GLY 385 H -0.16 0.76 -0.11 -0.55 8.43 8.36 2wb5B1 GLY 385 HA2 -0.02 -0.02 0.44 -0.51 4.01 3.89 2wb5B1 GLY 385 HA3 -0.07 0.01 0.30 -0.51 4.01 3.74 2wb5B1 ILE 386 H -0.07 0.36 -0.29 -0.55 8.25 7.70 2wb5B1 ILE 386 HA -0.09 -0.01 0.34 -0.75 4.18 3.68 2wb5B1 ILE 386 HB -0.04 0.06 0.15 -0.04 1.89 2.02 2wb5B1 ILE 386 HG12 -0.07 -0.05 0.03 -0.04 1.49 1.35 2wb5B1 ILE 386 HG13 -0.07 0.17 0.07 -0.04 1.21 1.34 2wb5B1 ILE 386 HG23 -0.24 -0.03 -0.17 -0.04 0.93 0.46 2wb5B1 ILE 386 HD13 -0.05 -0.05 -0.17 -0.04 0.88 0.57 2wb5B1 TYR 387 H 0.12 0.43 -0.17 -0.55 8.29 8.12 2wb5B1 TYR 387 HA 0.00 0.11 0.68 -0.75 4.56 4.60 2wb5B1 TYR 387 HB2 -0.04 0.06 0.08 -0.04 3.06 3.11 2wb5B1 TYR 387 HB3 0.02 0.04 0.08 -0.04 2.98 3.08 2wb5B1 TYR 387 HD2 0.00 0.14 -0.01 -0.04 7.15 7.24 2wb5B1 TYR 387 HE2 0.22 -0.07 -0.11 -0.04 6.85 6.85 2wb5B1 ASP 388 H 0.01 0.33 -0.49 -0.55 8.40 7.71 2wb5B1 ASP 388 HA 0.05 0.21 0.27 -0.75 4.63 4.40 2wb5B1 ASP 388 HB2 0.03 -0.13 0.08 -0.04 2.71 2.66 2wb5B1 ASP 388 HB3 0.01 0.11 0.18 -0.04 2.70 2.96 2wb5B1 ARG 389 H 0.09 0.29 -0.15 -0.55 8.46 8.13 2wb5B1 ARG 389 HA 0.08 -0.01 0.27 -0.75 4.34 3.93 2wb5B1 ARG 389 HB2 0.09 0.04 0.09 -0.04 1.90 2.07 2wb5B1 ARG 389 HB3 0.09 0.11 0.24 -0.04 1.80 2.20 2wb5B1 ARG 389 HG2 0.18 0.00 -0.13 -0.04 1.67 1.69 2wb5B1 ARG 389 HG3 0.11 -0.20 -0.14 -0.04 1.67 1.40 2wb5B1 ARG 389 HD2 0.03 -0.21 -0.01 -0.04 3.22 2.99 2wb5B1 ARG 389 HD3 0.08 0.05 0.03 -0.04 3.22 3.34 2wb5B1 ASN 390 H 0.09 0.09 0.08 -0.55 8.53 8.23 2wb5B1 ASN 390 HA 0.13 0.20 0.74 -0.75 4.76 5.07 2wb5B1 ASN 390 HB2 0.11 -0.02 0.07 -0.04 2.88 2.99 2wb5B1 ASN 390 HB3 0.13 -0.06 -0.13 -0.04 2.79 2.69 2wb5B1 ASN 390 HD21 0.06 0.09 -0.08 -0.04 7.03 7.05 2wb5B1 ASN 390 HD22 0.13 0.06 -0.18 -0.04 7.74 7.71 2wb5B1 MET 391 H 0.14 0.55 0.42 -0.55 8.47 9.04 2wb5B1 MET 391 HA 0.07 0.17 0.70 -0.75 4.52 4.71 2wb5B1 MET 391 HB2 0.22 -0.11 0.04 -0.04 2.15 2.27 2wb5B1 MET 391 HB3 0.19 0.07 0.08 -0.04 2.03 2.32 2wb5B1 MET 391 HG2 -0.09 0.15 0.10 -0.04 2.63 2.75 2wb5B1 MET 391 HG3 -0.59 -0.17 -0.10 -0.04 2.56 1.65 2wb5B1 MET 391 HE3 -0.31 0.03 -0.12 -0.04 2.10 1.65 2wb5B1 ALA 392 H 0.16 0.72 0.32 -0.55 8.40 9.05 2wb5B1 ALA 392 HA 0.32 0.20 0.97 -0.75 4.34 5.07 2wb5B1 ALA 392 HB3 -0.19 -0.00 -0.19 -0.04 1.41 0.99 2wb5B1 VAL 393 H 0.30 0.68 0.34 -0.55 8.24 9.01 2wb5B1 VAL 393 HA 0.08 0.31 1.01 -0.75 4.13 4.78 2wb5B1 VAL 393 HB 0.20 -0.05 0.19 -0.04 2.12 2.42 2wb5B1 VAL 393 HG13 0.02 -0.01 -0.28 -0.04 0.97 0.66 2wb5B1 VAL 393 HG23 -0.02 -0.01 -0.10 -0.04 0.95 0.77 2wb5B1 TRP 394 H 0.18 0.57 0.14 -0.55 7.97 8.31 2wb5B1 TRP 394 HA -0.08 0.14 0.67 -0.75 4.62 4.61 2wb5B1 TRP 394 HB2 -0.13 0.02 -0.13 -0.04 3.23 2.95 2wb5B1 TRP 394 HB3 -0.12 -0.02 -0.02 -0.04 3.23 3.03 2wb5B1 TRP 394 HD1 -0.11 -0.04 -0.71 -0.04 7.22 6.33 2wb5B1 TRP 394 HE1 -0.13 -0.06 -0.18 -0.04 10.20 9.79 2wb5B1 TRP 394 HE3 -0.42 0.03 -0.20 -0.04 7.59 6.96 2wb5B1 TRP 394 HZ2 -0.25 0.11 -0.10 -0.04 7.44 7.15 2wb5B1 TRP 394 HZ3 -1.40 0.00 -0.20 -0.04 7.13 5.49 2wb5B1 TRP 394 HH2 -0.42 0.07 -0.10 -0.04 7.19 6.70 2wb5B1 TRP 395 H 0.05 0.71 0.23 -0.55 7.97 8.42 2wb5B1 TRP 395 HA 0.02 0.17 0.74 -0.75 4.62 4.80 2wb5B1 TRP 395 HB2 -0.20 0.01 0.02 -0.04 3.23 3.01 2wb5B1 TRP 395 HB3 -0.16 -0.00 0.27 -0.04 3.23 3.29 2wb5B1 TRP 395 HD1 0.17 0.12 -0.00 -0.04 7.22 7.47 2wb5B1 TRP 395 HE1 -0.03 -0.07 -0.04 -0.04 10.20 10.03 2wb5B1 TRP 395 HE3 -0.07 0.10 0.00 -0.04 7.59 7.57 2wb5B1 TRP 395 HZ2 -0.09 0.12 -0.02 -0.04 7.44 7.41 2wb5B1 TRP 395 HZ3 -0.09 0.05 -0.07 -0.04 7.13 6.98 2wb5B1 TRP 395 HH2 -0.05 -0.04 -0.37 -0.04 7.19 6.70 2wb5B1 ASN 396 H -0.35 0.31 0.19 -0.55 8.53 8.14 2wb5B1 ASN 396 HA 0.07 0.05 0.53 -0.75 4.76 4.66 2wb5B1 ASN 396 HB2 -0.15 0.25 0.34 -0.04 2.88 3.28 2wb5B1 ASN 396 HB3 -0.01 -0.09 0.19 -0.04 2.79 2.84 2wb5B1 ASN 396 HD21 -0.31 -0.06 -0.05 -0.04 7.03 6.57 2wb5B1 ASN 396 HD22 -0.07 0.37 0.11 -0.04 7.74 8.12 2wb5B1 TYR 397 H -0.10 0.71 -0.04 -0.55 8.29 8.31 2wb5B1 TYR 397 HA -0.05 0.06 0.33 -0.75 4.56 4.15 2wb5B1 TYR 397 HB2 -0.45 0.08 -0.10 -0.04 3.06 2.55 2wb5B1 TYR 397 HB3 -0.12 -0.04 -0.04 -0.04 2.98 2.74 2wb5B1 TYR 397 HD2 0.10 0.00 -0.25 -0.04 7.15 6.96 2wb5B1 TYR 397 HE2 0.09 0.17 -0.14 -0.04 6.85 6.93 2wb5B1 PRO 398 HA -0.99 0.08 0.21 -0.51 4.44 3.23 2wb5B1 PRO 398 HB2 -0.16 0.02 0.19 -0.04 2.28 2.29 2wb5B1 PRO 398 HB3 -0.18 0.09 0.06 -0.04 2.02 1.95 2wb5B1 PRO 398 HG2 0.07 -0.25 0.04 -0.04 2.03 1.85 2wb5B1 PRO 398 HG3 0.15 0.07 0.13 -0.04 2.03 2.33 2wb5B1 PRO 398 HD2 0.14 0.07 -0.10 -0.04 3.68 3.75 2wb5B1 PRO 398 HD3 0.25 0.13 0.33 -0.04 3.65 4.31 2wb5B1 VAL 399 H -0.02 0.32 -0.08 -0.55 8.24 7.92 2wb5B1 VAL 399 HA -0.07 0.02 -0.35 -0.75 4.13 2.98 2wb5B1 VAL 399 HB 0.10 0.15 -0.26 -0.04 2.12 2.07 2wb5B1 VAL 399 HG13 0.18 -0.03 -0.21 -0.04 0.97 0.87 2wb5B1 VAL 399 HG23 0.14 -0.09 -0.07 -0.04 0.95 0.88 2wb5B1 THR 400 H -0.15 0.03 0.15 -0.55 8.28 7.76 2wb5B1 THR 400 HA -0.46 0.25 0.80 -0.75 4.39 4.23 2wb5B1 THR 400 HB -0.19 0.12 0.07 -0.04 4.32 4.29 2wb5B1 THR 400 HG23 -0.13 0.11 -0.06 -0.04 1.22 1.10 2wb5B1 ASP 401 H 0.00 0.17 -0.05 -0.55 8.40 7.97 2wb5B1 ASP 401 HA -0.02 0.10 0.12 -0.75 4.63 4.08 2wb5B1 ASP 401 HB2 0.20 0.04 0.10 -0.04 2.71 3.02 2wb5B1 ASP 401 HB3 0.10 0.07 0.16 -0.04 2.70 2.99 2wb5B1 TYR 402 H -0.29 0.06 -0.65 -0.55 8.29 6.86 2wb5B1 TYR 402 HA 0.11 0.17 0.56 -0.75 4.56 4.64 2wb5B1 TYR 402 HB2 0.02 0.00 0.08 -0.04 3.06 3.12 2wb5B1 TYR 402 HB3 0.19 -0.02 -0.06 -0.04 2.98 3.06 2wb5B1 TYR 402 HD2 -0.12 -0.06 -0.20 -0.04 7.15 6.73 2wb5B1 TYR 402 HE2 -0.19 0.07 -0.22 -0.04 6.85 6.47 2wb5B1 PHE 403 H -0.27 0.64 -0.37 -0.55 8.34 7.79 2wb5B1 PHE 403 HA -0.13 0.08 0.55 -0.75 4.62 4.36 2wb5B1 PHE 403 HB2 -0.21 0.04 -0.37 -0.04 3.15 2.57 2wb5B1 PHE 403 HB3 -0.46 -0.00 0.02 -0.04 3.06 2.57 2wb5B1 PHE 403 HD2 -0.12 0.04 0.09 -0.04 7.28 7.24 2wb5B1 PHE 403 HE2 -0.08 -0.00 0.01 -0.04 7.38 7.27 2wb5B1 PHE 403 HZ -0.08 0.01 0.00 -0.04 7.32 7.21 2wb5B1 LYS 404 H -0.12 0.16 0.02 -0.55 8.42 7.93 2wb5B1 LYS 404 HA -0.10 0.14 0.18 -0.75 4.32 3.78 2wb5B1 LYS 404 HB2 0.16 0.01 0.04 -0.04 1.87 2.04 2wb5B1 LYS 404 HB3 0.20 -0.02 0.05 -0.04 1.79 1.98 2wb5B1 LYS 404 HG2 -0.01 -0.07 -0.05 -0.04 1.46 1.29 2wb5B1 LYS 404 HG3 0.02 0.08 0.01 -0.04 1.46 1.53 2wb5B1 LYS 404 HD2 0.10 0.02 0.01 -0.04 1.69 1.78 2wb5B1 LYS 404 HD3 0.10 -0.03 0.00 -0.04 1.68 1.71 2wb5B1 LYS 404 HE2 0.06 -0.07 0.01 -0.04 2.99 2.95 2wb5B1 LYS 404 HE3 0.04 -0.05 0.01 -0.04 2.99 2.95 2wb5B1 GLY 405 H -0.71 0.04 -0.41 -0.55 8.43 6.80 2wb5B1 GLY 405 HA2 -1.26 -0.01 0.27 -0.51 4.01 2.50 2wb5B1 GLY 405 HA3 -0.97 0.23 0.32 -0.51 4.01 3.08 2wb5B1 LYS 406 H -0.37 0.38 -0.16 -0.55 8.42 7.72 2wb5B1 LYS 406 HA -0.12 0.26 1.08 -0.75 4.32 4.79 2wb5B1 LYS 406 HB2 0.01 -0.10 -0.01 -0.04 1.87 1.73 2wb5B1 LYS 406 HB3 0.09 -0.01 0.02 -0.04 1.79 1.84 2wb5B1 LYS 406 HG2 -0.00 0.23 -0.17 -0.04 1.46 1.48 2wb5B1 LYS 406 HG3 -0.01 0.12 0.18 -0.04 1.46 1.70 2wb5B1 LYS 406 HD2 0.14 -0.12 -0.06 -0.04 1.69 1.61 2wb5B1 LYS 406 HD3 0.08 0.11 -0.01 -0.04 1.68 1.81 2wb5B1 LYS 406 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 2wb5B1 LYS 406 HE3 0.01 -0.04 0.16 -0.04 2.99 3.08 2wb5B1 LEU 407 H -0.04 0.16 0.25 -0.55 8.37 8.19 2wb5B1 LEU 407 HA 0.01 0.08 0.79 -0.75 4.35 4.48 2wb5B1 LEU 407 HB2 -0.03 -0.01 0.12 -0.04 1.64 1.68 2wb5B1 LEU 407 HB3 0.01 -0.00 -0.02 -0.04 1.64 1.59 2wb5B1 LEU 407 HG -0.03 0.01 0.02 -0.04 1.64 1.61 2wb5B1 LEU 407 HD13 0.09 -0.01 0.03 -0.04 0.93 1.00 2wb5B1 LEU 407 HD23 -0.16 0.04 0.01 -0.04 0.89 0.74 2wb5B1 ALA 408 H -0.03 0.14 0.09 -0.55 8.40 8.05 2wb5B1 ALA 408 HA -0.04 0.21 0.83 -0.75 4.34 4.59 2wb5B1 ALA 408 HB3 -0.41 0.03 0.03 -0.04 1.41 1.02 2wb5B1 LEU 409 H 0.08 0.59 0.33 -0.55 8.37 8.82 2wb5B1 LEU 409 HA 0.17 0.14 0.72 -0.75 4.35 4.62 2wb5B1 LEU 409 HB2 0.05 0.25 0.07 -0.04 1.64 1.97 2wb5B1 LEU 409 HB3 0.20 -0.07 0.16 -0.04 1.64 1.89 2wb5B1 LEU 409 HG 0.07 -0.02 -0.01 -0.04 1.64 1.63 2wb5B1 LEU 409 HD13 0.06 -0.01 -0.39 -0.04 0.93 0.54 2wb5B1 LEU 409 HD23 -0.14 -0.01 -0.05 -0.04 0.89 0.64 2wb5B1 GLY 410 H 0.35 0.09 -0.03 -0.55 8.43 8.28 2wb5B1 GLY 410 HA2 0.12 0.13 0.64 -0.51 4.01 4.40 2wb5B1 GLY 410 HA3 0.13 0.00 0.34 -0.51 4.01 3.97 2wb5B1 PRO 411 HA 0.44 0.14 0.45 -0.51 4.44 4.96 2wb5B1 PRO 411 HB2 0.46 0.08 0.09 -0.04 2.28 2.87 2wb5B1 PRO 411 HB3 0.50 0.04 0.10 -0.04 2.02 2.61 2wb5B1 PRO 411 HG2 0.11 0.03 -0.15 -0.04 2.03 1.98 2wb5B1 PRO 411 HG3 0.24 0.00 -0.04 -0.04 2.03 2.19 2wb5B1 PRO 411 HD2 -0.15 -0.02 0.15 -0.04 3.68 3.62 2wb5B1 PRO 411 HD3 -0.44 0.14 0.18 -0.04 3.65 3.48 2wb5B1 MET 412 H 0.32 0.10 0.06 -0.55 8.47 8.40 2wb5B1 MET 412 HA 0.14 0.08 0.45 -0.75 4.52 4.44 2wb5B1 MET 412 HB2 -0.25 -0.01 0.03 -0.04 2.15 1.87 2wb5B1 MET 412 HB3 -0.56 -0.01 -0.06 -0.04 2.03 1.35 2wb5B1 MET 412 HG2 0.15 -0.02 -0.14 -0.04 2.63 2.58 2wb5B1 MET 412 HG3 -0.17 0.04 -0.04 -0.04 2.56 2.34 2wb5B1 MET 412 HE3 0.50 -0.01 -0.18 -0.04 2.10 2.37 2wb5B1 HIS 413 H 0.03 0.26 0.17 -0.55 8.41 8.33 2wb5B1 HIS 413 HA -0.16 0.10 0.78 -0.75 4.63 4.59 2wb5B1 HIS 413 HB2 -0.29 0.10 -0.17 -0.04 3.26 2.87 2wb5B1 HIS 413 HB3 -0.24 -0.04 0.06 -0.04 3.20 2.94 2wb5B1 HIS 413 HD2 -1.45 -0.00 0.05 -0.04 6.97 5.52 2wb5B1 HIS 413 HE1 -0.14 0.01 -0.07 -0.04 7.75 7.51 2wb5B1 GLY 414 H -0.56 0.15 0.09 -0.55 8.43 7.57 2wb5B1 GLY 414 HA2 -0.33 -0.04 0.30 -0.51 4.01 3.43 2wb5B1 GLY 414 HA3 -0.19 0.45 0.69 -0.51 4.01 4.46 2wb5B1 LEU 415 H -0.39 0.10 -0.34 -0.55 8.37 7.20 2wb5B1 LEU 415 HA -0.33 0.01 0.78 -0.75 4.35 4.05 2wb5B1 LEU 415 HB2 -1.02 0.00 -0.03 -0.04 1.64 0.56 2wb5B1 LEU 415 HB3 -0.55 0.09 -0.05 -0.04 1.64 1.09 2wb5B1 LEU 415 HG -0.93 -0.00 -0.26 -0.04 1.64 0.41 2wb5B1 LEU 415 HD13 -1.17 0.00 -0.10 -0.04 0.93 -0.37 2wb5B1 LEU 415 HD23 -1.31 0.00 -0.06 -0.04 0.89 -0.52 2wb5B1 ASP 416 H -0.06 0.35 0.19 -0.55 8.40 8.33 2wb5B1 ASP 416 HA 0.02 0.02 0.34 -0.75 4.63 4.25 2wb5B1 ASP 416 HB2 0.04 0.15 0.25 -0.04 2.71 3.11 2wb5B1 ASP 416 HB3 0.07 -0.01 0.11 -0.04 2.70 2.84 2wb5B1 LYS 417 H 0.06 0.13 0.21 -0.55 8.42 8.26 2wb5B1 LYS 417 HA 0.12 0.24 0.57 -0.75 4.32 4.50 2wb5B1 LYS 417 HB2 0.05 -0.08 0.09 -0.04 1.87 1.89 2wb5B1 LYS 417 HB3 0.06 0.12 0.15 -0.04 1.79 2.07 2wb5B1 LYS 417 HG2 0.12 -0.13 0.14 -0.04 1.46 1.54 2wb5B1 LYS 417 HG3 0.09 -0.01 0.11 -0.04 1.46 1.60 2wb5B1 LYS 417 HD2 0.26 0.11 0.16 -0.04 1.69 2.18 2wb5B1 LYS 417 HD3 0.27 -0.04 0.10 -0.04 1.68 1.96 2wb5B1 LYS 417 HE2 0.09 0.02 0.12 -0.04 2.99 3.19 2wb5B1 LYS 417 HE3 0.18 -0.15 -0.09 -0.04 2.99 2.89 2wb5B1 GLY 418 H 0.05 -0.06 -0.31 -0.55 8.43 7.57 2wb5B1 GLY 418 HA2 -0.01 0.26 0.73 -0.51 4.01 4.47 2wb5B1 GLY 418 HA3 0.02 0.01 0.28 -0.51 4.01 3.81 2wb5B1 LEU 419 H 0.05 0.39 -0.35 -0.55 8.37 7.91 2wb5B1 LEU 419 HA 0.17 -0.03 0.30 -0.75 4.35 4.04 2wb5B1 LEU 419 HB2 0.09 0.26 0.07 -0.04 1.64 2.01 2wb5B1 LEU 419 HB3 0.08 0.09 -0.14 -0.04 1.64 1.63 2wb5B1 LEU 419 HG 0.25 -0.01 0.01 -0.04 1.64 1.85 2wb5B1 LEU 419 HD13 0.13 -0.04 0.00 -0.04 0.93 0.98 2wb5B1 LEU 419 HD23 0.06 0.01 -0.04 -0.04 0.89 0.87 2wb5B1 ASN 420 H -0.04 0.12 -0.42 -0.55 8.53 7.64 2wb5B1 ASN 420 HA 0.02 0.31 0.49 -0.75 4.76 4.82 2wb5B1 ASN 420 HB2 -0.05 0.15 0.06 -0.04 2.88 3.00 2wb5B1 ASN 420 HB3 -0.10 -0.04 0.00 -0.04 2.79 2.61 2wb5B1 ASN 420 HD21 -0.06 -0.05 -0.05 -0.04 7.03 6.83 2wb5B1 ASN 420 HD22 -0.06 0.12 -0.05 -0.04 7.74 7.71 2wb5B1 GLN 421 H -0.07 0.45 -0.29 -0.55 8.47 8.01 2wb5B1 GLN 421 HA -0.16 0.10 0.56 -0.75 4.36 4.10 2wb5B1 GLN 421 HB2 -0.20 -0.02 0.12 -0.04 2.15 2.01 2wb5B1 GLN 421 HB3 -0.54 -0.05 0.01 -0.04 2.02 1.40 2wb5B1 GLN 421 HG2 -0.59 0.05 -0.01 -0.04 2.40 1.80 2wb5B1 GLN 421 HG3 -0.24 -0.00 0.06 -0.04 2.39 2.16 2wb5B1 GLN 421 HE21 -0.07 -0.05 -0.03 -0.04 6.97 6.77 2wb5B1 GLN 421 HE22 -0.22 0.04 -0.03 -0.04 7.69 7.44 2wb5B1 TYR 422 H 0.07 0.40 -0.11 -0.55 8.29 8.09 2wb5B1 TYR 422 HA 0.05 0.22 0.87 -0.75 4.56 4.94 2wb5B1 TYR 422 HB2 0.10 -0.06 -0.02 -0.04 3.06 3.04 2wb5B1 TYR 422 HB3 0.03 0.05 0.05 -0.04 2.98 3.07 2wb5B1 TYR 422 HD2 0.04 0.02 -0.08 -0.04 7.15 7.09 2wb5B1 TYR 422 HE2 0.03 -0.03 -0.09 -0.04 6.85 6.71 2wb5B1 VAL 423 H 0.15 0.31 0.11 -0.55 8.24 8.26 2wb5B1 VAL 423 HA 0.26 0.26 1.02 -0.75 4.13 4.91 2wb5B1 VAL 423 HB 0.20 -0.06 -0.16 -0.04 2.12 2.06 2wb5B1 VAL 423 HG13 0.33 -0.02 -0.15 -0.04 0.97 1.09 2wb5B1 VAL 423 HG23 0.45 -0.02 -0.16 -0.04 0.95 1.18 2wb5B1 ASP 424 H 0.24 0.56 0.21 -0.55 8.40 8.86 2wb5B1 ASP 424 HA 0.10 0.18 0.90 -0.75 4.63 5.06 2wb5B1 ASP 424 HB2 0.11 -0.05 0.16 -0.04 2.71 2.89 2wb5B1 ASP 424 HB3 0.11 0.03 -0.12 -0.04 2.70 2.69 2wb5B1 PHE 425 H 0.32 0.17 0.02 -0.55 8.34 8.30 2wb5B1 PHE 425 HA 0.13 0.22 0.84 -0.75 4.62 5.05 2wb5B1 PHE 425 HB2 0.12 0.07 -0.45 -0.04 3.15 2.85 2wb5B1 PHE 425 HB3 0.15 -0.10 0.08 -0.04 3.06 3.16 2wb5B1 PHE 425 HD2 0.09 0.01 -0.37 -0.04 7.28 6.97 2wb5B1 PHE 425 HE2 0.04 0.01 -0.25 -0.04 7.38 7.14 2wb5B1 PHE 425 HZ 0.03 -0.01 -0.23 -0.04 7.32 7.07 2wb5B1 PHE 426 H 0.14 0.76 0.22 -0.55 8.34 8.91 2wb5B1 PHE 426 HA 0.21 0.12 1.10 -0.75 4.62 5.30 2wb5B1 PHE 426 HB2 0.10 -0.04 -0.20 -0.04 3.15 2.97 2wb5B1 PHE 426 HB3 0.04 0.07 0.11 -0.04 3.06 3.24 2wb5B1 PHE 426 HD2 0.07 -0.01 -0.12 -0.04 7.28 7.17 2wb5B1 PHE 426 HE2 -0.13 -0.04 -0.09 -0.04 7.38 7.08 2wb5B1 PHE 426 HZ -0.30 -0.05 -0.08 -0.04 7.32 6.85 2wb5B1 THR 427 H -0.50 0.48 0.24 -0.55 8.28 7.95 2wb5B1 THR 427 HA -0.17 0.32 0.69 -0.75 4.39 4.47 2wb5B1 THR 427 HB -0.20 -0.08 -0.37 -0.04 4.32 3.62 2wb5B1 THR 427 HG23 0.15 -0.02 -0.56 -0.04 1.22 0.74 2wb5B1 VAL 428 H -0.12 0.49 0.36 -0.55 8.24 8.41 2wb5B1 VAL 428 HA -0.01 0.15 1.09 -0.75 4.13 4.61 2wb5B1 VAL 428 HB 0.21 0.35 0.15 -0.04 2.12 2.79 2wb5B1 VAL 428 HG13 0.30 -0.03 -0.02 -0.04 0.97 1.18 2wb5B1 VAL 428 HG23 0.14 -0.01 -0.02 -0.04 0.95 1.03 2wb5B1 ASN 429 H -0.06 0.65 0.20 -0.55 8.53 8.78 2wb5B1 ASN 429 HA -0.23 0.36 0.85 -0.75 4.76 4.98 2wb5B1 ASN 429 HB2 -0.13 -0.00 -0.07 -0.04 2.88 2.64 2wb5B1 ASN 429 HB3 0.13 -0.12 0.08 -0.04 2.79 2.84 2wb5B1 ASN 429 HD21 0.32 -0.02 -0.32 -0.04 7.03 6.97 2wb5B1 ASN 429 HD22 0.46 -0.02 -0.13 -0.04 7.74 8.01 2wb5B1 PRO 430 HA 0.10 0.13 0.45 -0.51 4.44 4.62 2wb5B1 PRO 430 HB2 0.46 0.00 0.05 -0.04 2.28 2.75 2wb5B1 PRO 430 HB3 0.32 0.08 -0.04 -0.04 2.02 2.34 2wb5B1 PRO 430 HG2 -0.00 0.04 -0.22 -0.04 2.03 1.81 2wb5B1 PRO 430 HG3 0.07 0.03 -0.10 -0.04 2.03 2.00 2wb5B1 PRO 430 HD2 -0.06 0.01 0.18 -0.04 3.68 3.77 2wb5B1 PRO 430 HD3 -0.05 0.29 0.05 -0.04 3.65 3.90 2wb5B1 MET 431 H 0.12 0.17 -0.00 -0.55 8.47 8.21 2wb5B1 MET 431 HA -0.28 -0.06 0.60 -0.75 4.52 4.01 2wb5B1 MET 431 HB2 0.10 0.12 0.01 -0.04 2.15 2.34 2wb5B1 MET 431 HB3 -0.10 -0.20 0.08 -0.04 2.03 1.77 2wb5B1 MET 431 HG2 -0.07 0.00 0.04 -0.04 2.63 2.56 2wb5B1 MET 431 HG3 -0.02 0.10 -0.05 -0.04 2.56 2.56 2wb5B1 MET 431 HE3 0.10 0.01 -0.13 -0.04 2.10 2.05 2wb5B1 GLU 432 H -0.67 0.12 0.09 -0.55 8.60 7.60 2wb5B1 GLU 432 HA -0.57 0.12 0.45 -0.75 4.29 3.54 2wb5B1 GLU 432 HB2 -0.10 0.18 0.03 -0.04 2.09 2.15 2wb5B1 GLU 432 HB3 -0.53 0.03 0.01 -0.04 1.99 1.46 2wb5B1 GLU 432 HG2 -0.57 -0.05 0.04 -0.04 2.34 1.72 2wb5B1 GLU 432 HG3 -0.83 0.02 -0.21 -0.04 2.34 1.28 2wb5B1 HIS 433 H -0.35 0.03 -0.29 -0.55 8.41 7.26 2wb5B1 HIS 433 HA 0.06 0.11 0.65 -0.75 4.63 4.70 2wb5B1 HIS 433 HB2 0.04 -0.03 0.15 -0.04 3.26 3.38 2wb5B1 HIS 433 HB3 0.03 -0.02 0.08 -0.04 3.20 3.25 2wb5B1 HIS 433 HD2 -0.01 0.00 0.05 -0.04 6.97 6.96 2wb5B1 HIS 433 HE1 0.05 0.02 -0.01 -0.04 7.75 7.77 2wb5B1 ALA 434 H -0.04 0.23 0.08 -0.55 8.40 8.13 2wb5B1 ALA 434 HA -0.21 0.14 0.06 -0.75 4.34 3.57 2wb5B1 ALA 434 HB3 -1.12 0.02 0.03 -0.04 1.41 0.29 2wb5B1 GLU 435 H -0.10 0.05 -0.14 -0.55 8.60 7.87 2wb5B1 GLU 435 HA -0.21 0.14 0.31 -0.75 4.29 3.78 2wb5B1 GLU 435 HB2 -0.12 -0.02 0.04 -0.04 2.09 1.96 2wb5B1 GLU 435 HB3 -0.04 -0.01 0.08 -0.04 1.99 1.97 2wb5B1 GLU 435 HG2 -0.08 -0.05 -0.31 -0.04 2.34 1.86 2wb5B1 GLU 435 HG3 -0.07 0.02 -0.19 -0.04 2.34 2.06 2wb5B1 LEU 436 H 0.04 0.06 -0.14 -0.55 8.37 7.78 2wb5B1 LEU 436 HA 0.10 0.11 0.36 -0.75 4.35 4.16 2wb5B1 LEU 436 HB2 0.07 -0.04 0.07 -0.04 1.64 1.70 2wb5B1 LEU 436 HB3 0.09 0.05 -0.03 -0.04 1.64 1.70 2wb5B1 LEU 436 HG 0.12 0.03 0.00 -0.04 1.64 1.75 2wb5B1 LEU 436 HD13 0.11 0.01 -0.07 -0.04 0.93 0.94 2wb5B1 LEU 436 HD23 0.07 -0.00 -0.10 -0.04 0.89 0.82 2wb5B1 SER 437 H 0.10 0.41 -0.34 -0.55 8.46 8.08 2wb5B1 SER 437 HA 0.15 0.05 0.58 -0.75 4.49 4.52 2wb5B1 SER 437 HB2 0.21 0.25 -0.01 -0.04 3.95 4.35 2wb5B1 SER 437 HB3 0.30 -0.07 0.06 -0.04 3.93 4.18 2wb5B1 LYS 438 H 0.00 0.53 -0.50 -0.55 8.42 7.90 2wb5B1 LYS 438 HA 0.14 0.01 0.14 -0.75 4.32 3.86 2wb5B1 LYS 438 HB2 -0.19 0.16 0.12 -0.04 1.87 1.92 2wb5B1 LYS 438 HB3 -0.35 0.01 -0.02 -0.04 1.79 1.39 2wb5B1 LYS 438 HG2 -1.64 -0.01 -0.03 -0.04 1.46 -0.26 2wb5B1 LYS 438 HG3 -0.43 0.06 0.04 -0.04 1.46 1.08 2wb5B1 LYS 438 HD2 -0.39 0.01 0.06 -0.04 1.69 1.34 2wb5B1 LYS 438 HD3 -0.75 0.04 -0.02 -0.04 1.68 0.91 2wb5B1 LYS 438 HE2 -0.75 0.05 -0.08 -0.04 2.99 2.17 2wb5B1 LYS 438 HE3 -0.45 -0.07 -0.11 -0.04 2.99 2.31 2wb5B1 ILE 439 H 0.15 0.31 -0.34 -0.55 8.25 7.83 2wb5B1 ILE 439 HA 0.15 0.09 0.32 -0.75 4.18 3.98 2wb5B1 ILE 439 HB 0.18 0.03 0.11 -0.04 1.89 2.18 2wb5B1 ILE 439 HG12 0.13 0.00 -0.08 -0.04 1.49 1.50 2wb5B1 ILE 439 HG13 0.18 -0.03 0.02 -0.04 1.21 1.34 2wb5B1 ILE 439 HG23 0.11 0.02 -0.20 -0.04 0.93 0.82 2wb5B1 ILE 439 HD13 0.01 0.00 0.01 -0.04 0.88 0.86 2wb5B1 SER 440 H 0.25 0.20 -0.09 -0.55 8.46 8.27 2wb5B1 SER 440 HA 0.39 0.04 0.35 -0.75 4.49 4.51 2wb5B1 SER 440 HB2 0.33 0.08 0.06 -0.04 3.95 4.37 2wb5B1 SER 440 HB3 0.28 -0.01 0.07 -0.04 3.93 4.23 2wb5B1 ILE 441 H 0.32 0.63 -0.14 -0.55 8.25 8.50 2wb5B1 ILE 441 HA 0.30 -0.02 0.35 -0.75 4.18 4.06 2wb5B1 ILE 441 HB 0.48 0.06 0.01 -0.04 1.89 2.39 2wb5B1 ILE 441 HG12 0.30 -0.04 -0.04 -0.04 1.49 1.66 2wb5B1 ILE 441 HG13 0.31 0.06 0.03 -0.04 1.21 1.57 2wb5B1 ILE 441 HG23 0.44 0.01 -0.26 -0.04 0.93 1.07 2wb5B1 ILE 441 HD13 0.48 -0.02 -0.17 -0.04 0.88 1.13 2wb5B1 HIS 442 H 0.48 0.61 -0.34 -0.55 8.41 8.62 2wb5B1 HIS 442 HA 0.15 0.06 0.42 -0.75 4.63 4.50 2wb5B1 HIS 442 HB2 0.38 0.20 0.17 -0.04 3.26 3.97 2wb5B1 HIS 442 HB3 0.23 0.13 0.15 -0.04 3.20 3.67 2wb5B1 HIS 442 HD2 0.23 0.01 -0.04 -0.04 6.97 7.13 2wb5B1 HIS 442 HE1 0.04 -0.02 -0.24 -0.04 7.75 7.50 2wb5B1 THR 443 H 0.38 0.41 -0.29 -0.55 8.28 8.24 2wb5B1 THR 443 HA 0.39 0.08 0.37 -0.75 4.39 4.47 2wb5B1 THR 443 HB 0.54 -0.10 0.09 -0.04 4.32 4.80 2wb5B1 THR 443 HG23 0.42 0.10 -0.13 -0.04 1.22 1.57 2wb5B1 ALA 444 H 0.28 0.52 -0.08 -0.55 8.40 8.57 2wb5B1 ALA 444 HA 0.18 -0.07 0.49 -0.75 4.34 4.18 2wb5B1 ALA 444 HB3 0.35 0.05 0.05 -0.04 1.41 1.82 2wb5B1 ALA 445 H 0.12 0.49 -0.31 -0.55 8.40 8.16 2wb5B1 ALA 445 HA 0.05 0.03 0.43 -0.75 4.34 4.10 2wb5B1 ALA 445 HB3 -0.13 0.12 0.05 -0.04 1.41 1.41 2wb5B1 ASP 446 H 0.11 0.31 -0.19 -0.55 8.40 8.08 2wb5B1 ASP 446 HA 0.08 -0.01 0.49 -0.75 4.63 4.44 2wb5B1 ASP 446 HB2 0.14 0.09 0.15 -0.04 2.71 3.05 2wb5B1 ASP 446 HB3 0.37 0.05 0.17 -0.04 2.70 3.25 2wb5B1 TYR 447 H 0.14 0.69 -0.01 -0.55 8.29 8.56 2wb5B1 TYR 447 HA -0.26 -0.00 0.26 -0.75 4.56 3.80 2wb5B1 TYR 447 HB2 -1.20 -0.06 0.07 -0.04 3.06 1.84 2wb5B1 TYR 447 HB3 -0.40 0.05 0.15 -0.04 2.98 2.74 2wb5B1 TYR 447 HD2 -0.89 0.03 -0.06 -0.04 7.15 6.19 2wb5B1 TYR 447 HE2 -0.71 0.02 -0.15 -0.04 6.85 5.97 2wb5B1 SER 448 H -0.05 0.60 -0.32 -0.55 8.46 8.15 2wb5B1 SER 448 HA -0.55 0.01 0.42 -0.75 4.49 3.62 2wb5B1 SER 448 HB2 -0.06 -0.06 0.06 -0.04 3.95 3.84 2wb5B1 SER 448 HB3 -0.15 -0.08 0.03 -0.04 3.93 3.69 2wb5B1 TRP 449 H 0.12 0.35 -0.29 -0.55 7.97 7.60 2wb5B1 TRP 449 HA -0.11 0.04 1.00 -0.75 4.62 4.80 2wb5B1 TRP 449 HB2 -0.12 0.12 0.08 -0.04 3.23 3.27 2wb5B1 TRP 449 HB3 -0.09 0.03 0.17 -0.04 3.23 3.29 2wb5B1 TRP 449 HD1 -0.11 0.10 -0.39 -0.04 7.22 6.78 2wb5B1 TRP 449 HE1 -0.12 -0.20 -0.14 -0.04 10.20 9.69 2wb5B1 TRP 449 HE3 -0.18 0.11 0.03 -0.04 7.59 7.50 2wb5B1 TRP 449 HZ2 0.11 -0.11 -0.31 -0.04 7.44 7.09 2wb5B1 TRP 449 HZ3 -0.40 0.05 0.01 -0.04 7.13 6.75 2wb5B1 TRP 449 HH2 0.16 0.11 -0.08 -0.04 7.19 7.35 2wb5B1 ASN 450 H 0.15 0.57 0.02 -0.55 8.53 8.72 2wb5B1 ASN 450 HA -0.07 0.11 0.90 -0.75 4.76 4.93 2wb5B1 ASN 450 HB2 0.26 0.26 -0.02 -0.04 2.88 3.34 2wb5B1 ASN 450 HB3 0.13 -0.06 0.20 -0.04 2.79 3.02 2wb5B1 ASN 450 HD21 0.01 -0.00 -0.06 -0.04 7.03 6.93 2wb5B1 ASN 450 HD22 0.07 0.33 -0.28 -0.04 7.74 7.83 2wb5B1 MET 451 H -0.16 0.15 -0.05 -0.55 8.47 7.86 2wb5B1 MET 451 HA -0.28 0.30 0.35 -0.75 4.52 4.13 2wb5B1 MET 451 HB2 -0.42 0.08 0.11 -0.04 2.15 1.87 2wb5B1 MET 451 HB3 -0.20 -0.07 0.13 -0.04 2.03 1.85 2wb5B1 MET 451 HG2 -0.14 0.19 -0.03 -0.04 2.63 2.61 2wb5B1 MET 451 HG3 -0.60 -0.01 0.10 -0.04 2.56 2.00 2wb5B1 MET 451 HE3 -0.70 0.03 -0.10 -0.04 2.10 1.29 2wb5B1 ASP 452 H -0.06 0.08 -0.07 -0.55 8.40 7.81 2wb5B1 ASP 452 HA 0.01 0.08 0.41 -0.75 4.63 4.37 2wb5B1 ASP 452 HB2 -0.03 0.01 0.11 -0.04 2.71 2.76 2wb5B1 ASP 452 HB3 -0.02 0.03 0.04 -0.04 2.70 2.71 2wb5B1 ASN 453 H 0.03 0.19 -0.25 -0.55 8.53 7.96 2wb5B1 ASN 453 HA 0.03 0.17 0.89 -0.75 4.76 5.10 2wb5B1 ASN 453 HB2 0.03 0.09 0.06 -0.04 2.88 3.01 2wb5B1 ASN 453 HB3 0.02 -0.04 0.16 -0.04 2.79 2.88 2wb5B1 ASN 453 HD21 -0.01 -0.00 -0.03 -0.04 7.03 6.95 2wb5B1 ASN 453 HD22 -0.00 0.04 -0.02 -0.04 7.74 7.71 2wb5B1 TYR 454 H 0.18 0.36 -0.39 -0.55 8.29 7.90 2wb5B1 TYR 454 HA 0.08 0.01 0.24 -0.75 4.56 4.13 2wb5B1 TYR 454 HB2 0.12 0.16 0.06 -0.04 3.06 3.36 2wb5B1 TYR 454 HB3 0.17 0.06 0.17 -0.04 2.98 3.34 2wb5B1 TYR 454 HD2 0.16 0.02 -0.14 -0.04 7.15 7.15 2wb5B1 TYR 454 HE2 0.15 0.04 -0.01 -0.04 6.85 6.99 2wb5B1 ASP 455 H -0.31 0.21 0.19 -0.55 8.40 7.93 2wb5B1 ASP 455 HA -0.24 0.15 0.94 -0.75 4.63 4.72 2wb5B1 ASP 455 HB2 -0.11 0.21 0.01 -0.04 2.71 2.78 2wb5B1 ASP 455 HB3 -0.14 0.02 0.23 -0.04 2.70 2.76 2wb5B1 TYR 456 H -0.23 0.23 0.12 -0.55 8.29 7.86 2wb5B1 TYR 456 HA -0.43 0.11 0.23 -0.75 4.56 3.71 2wb5B1 TYR 456 HB2 0.17 0.12 0.10 -0.04 3.06 3.40 2wb5B1 TYR 456 HB3 0.16 0.08 0.15 -0.04 2.98 3.33 2wb5B1 TYR 456 HD2 0.01 0.04 -0.07 -0.04 7.15 7.09 2wb5B1 TYR 456 HE2 -0.03 0.02 0.02 -0.04 6.85 6.83 2wb5B1 ASP 457 H -0.79 0.08 -0.10 -0.55 8.40 7.05 2wb5B1 ASP 457 HA 0.07 0.10 0.37 -0.75 4.63 4.42 2wb5B1 ASP 457 HB2 -0.43 0.00 0.10 -0.04 2.71 2.34 2wb5B1 ASP 457 HB3 -0.30 -0.00 0.10 -0.04 2.70 2.46 2wb5B1 LYS 458 H -0.14 0.06 -0.13 -0.55 8.42 7.66 2wb5B1 LYS 458 HA 0.03 0.06 0.55 -0.75 4.32 4.20 2wb5B1 LYS 458 HB2 -0.09 -0.01 0.17 -0.04 1.87 1.89 2wb5B1 LYS 458 HB3 -0.02 0.10 -0.01 -0.04 1.79 1.82 2wb5B1 LYS 458 HG2 -0.04 -0.09 0.04 -0.04 1.46 1.33 2wb5B1 LYS 458 HG3 -0.05 0.05 0.05 -0.04 1.46 1.47 2wb5B1 LYS 458 HD2 0.00 -0.03 0.08 -0.04 1.69 1.70 2wb5B1 LYS 458 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.65 2wb5B1 LYS 458 HE2 -0.01 0.02 0.02 -0.04 2.99 2.97 2wb5B1 LYS 458 HE3 -0.01 0.03 0.01 -0.04 2.99 2.98 2wb5B1 ALA 459 H -0.06 0.75 -0.03 -0.55 8.40 8.52 2wb5B1 ALA 459 HA 0.13 0.08 0.43 -0.75 4.34 4.22 2wb5B1 ALA 459 HB3 0.15 -0.00 0.08 -0.04 1.41 1.60 2wb5B1 TRP 460 H 0.34 0.48 -0.19 -0.55 7.97 8.06 2wb5B1 TRP 460 HA 0.13 0.07 0.36 -0.75 4.62 4.43 2wb5B1 TRP 460 HB2 0.16 0.01 0.14 -0.04 3.23 3.50 2wb5B1 TRP 460 HB3 0.08 0.07 0.20 -0.04 3.23 3.54 2wb5B1 TRP 460 HD1 0.14 -0.03 -0.19 -0.04 7.22 7.10 2wb5B1 TRP 460 HE1 0.05 0.64 0.14 -0.04 10.20 10.99 2wb5B1 TRP 460 HE3 0.03 0.06 -0.04 -0.04 7.59 7.60 2wb5B1 TRP 460 HZ2 -0.02 -0.04 -0.43 -0.04 7.44 6.92 2wb5B1 TRP 460 HZ3 0.01 -0.03 -0.02 -0.04 7.13 7.04 2wb5B1 TRP 460 HH2 -0.00 0.06 0.03 -0.04 7.19 7.24 2wb5B1 ASN 461 H 0.26 0.53 -0.06 -0.55 8.53 8.72 2wb5B1 ASN 461 HA -0.25 -0.00 0.51 -0.75 4.76 4.27 2wb5B1 ASN 461 HB2 0.08 0.14 0.21 -0.04 2.88 3.27 2wb5B1 ASN 461 HB3 0.01 -0.02 -0.01 -0.04 2.79 2.72 2wb5B1 ASN 461 HD21 0.35 -0.12 0.02 -0.04 7.03 7.25 2wb5B1 ASN 461 HD22 0.29 0.62 0.16 -0.04 7.74 8.76 2wb5B1 ARG 462 H 0.04 0.51 -0.25 -0.55 8.46 8.21 2wb5B1 ARG 462 HA -0.02 -0.00 0.36 -0.75 4.34 3.92 2wb5B1 ARG 462 HB2 0.05 0.04 0.11 -0.04 1.90 2.05 2wb5B1 ARG 462 HB3 0.10 0.12 0.07 -0.04 1.80 2.06 2wb5B1 ARG 462 HG2 0.14 0.06 -0.14 -0.04 1.67 1.68 2wb5B1 ARG 462 HG3 0.04 -0.08 0.06 -0.04 1.67 1.64 2wb5B1 ARG 462 HD2 0.05 0.03 0.03 -0.04 3.22 3.30 2wb5B1 ARG 462 HD3 0.03 -0.06 0.03 -0.04 3.22 3.18 2wb5B1 ALA 463 H -0.08 0.25 -0.50 -0.55 8.40 7.52 2wb5B1 ALA 463 HA -0.99 0.10 0.40 -0.75 4.34 3.09 2wb5B1 ALA 463 HB3 -0.08 0.04 0.10 -0.04 1.41 1.43 2wb5B1 ILE 464 H -0.33 0.47 -0.06 -0.55 8.25 7.77 2wb5B1 ILE 464 HA 0.02 0.05 0.55 -0.75 4.18 4.05 2wb5B1 ILE 464 HB -0.44 0.04 0.09 -0.04 1.89 1.54 2wb5B1 ILE 464 HG12 -0.38 -0.04 -0.05 -0.04 1.49 0.98 2wb5B1 ILE 464 HG13 -0.77 0.22 0.07 -0.04 1.21 0.68 2wb5B1 ILE 464 HG23 -0.33 -0.04 -0.11 -0.04 0.93 0.41 2wb5B1 ILE 464 HD13 -1.05 -0.01 -0.12 -0.04 0.88 -0.33 2wb5B1 ASP 465 H -0.14 0.70 -0.02 -0.55 8.40 8.40 2wb5B1 ASP 465 HA -0.03 -0.07 0.46 -0.75 4.63 4.23 2wb5B1 ASP 465 HB2 -0.05 0.09 0.12 -0.04 2.71 2.83 2wb5B1 ASP 465 HB3 -0.03 -0.01 -0.01 -0.04 2.70 2.61 2wb5B1 MET 466 H -0.09 0.46 -0.36 -0.55 8.47 7.94 2wb5B1 MET 466 HA -0.02 0.04 0.29 -0.75 4.52 4.08 2wb5B1 MET 466 HB2 -0.08 0.08 0.07 -0.04 2.15 2.19 2wb5B1 MET 466 HB3 0.06 0.01 -0.02 -0.04 2.03 2.03 2wb5B1 MET 466 HG2 0.02 -0.01 -0.04 -0.04 2.63 2.56 2wb5B1 MET 466 HG3 0.00 -0.02 0.04 -0.04 2.56 2.54 2wb5B1 MET 466 HE3 0.06 0.01 -0.15 -0.04 2.10 1.97 2wb5B1 LEU 467 H -0.06 0.37 -0.21 -0.55 8.37 7.93 2wb5B1 LEU 467 HA -0.12 0.14 0.71 -0.75 4.35 4.33 2wb5B1 LEU 467 HB2 0.06 0.03 0.11 -0.04 1.64 1.80 2wb5B1 LEU 467 HB3 -0.45 -0.12 -0.03 -0.04 1.64 1.00 2wb5B1 LEU 467 HG -0.02 0.07 -0.03 -0.04 1.64 1.62 2wb5B1 LEU 467 HD13 0.09 -0.01 -0.20 -0.04 0.93 0.77 2wb5B1 LEU 467 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.84 2wb5B1 TYR 468 H 0.06 0.55 -0.12 -0.55 8.29 8.23 2wb5B1 TYR 468 HA -0.05 0.14 0.55 -0.75 4.56 4.45 2wb5B1 TYR 468 HB2 -0.09 0.23 -0.01 -0.04 3.06 3.16 2wb5B1 TYR 468 HB3 -0.06 -0.21 -0.25 -0.04 2.98 2.43 2wb5B1 TYR 468 HD2 -0.08 0.04 -0.01 -0.04 7.15 7.06 2wb5B1 TYR 468 HE2 -0.05 -0.03 -0.08 -0.04 6.85 6.66 2wb5B1 GLY 469 H -0.00 0.47 -0.05 -0.55 8.43 8.30 2wb5B1 GLY 469 HA2 -0.01 0.16 0.36 -0.51 4.01 4.00 2wb5B1 GLY 469 HA3 -0.02 0.01 0.38 -0.51 4.01 3.87 2wb5B1 ASP 470 H -0.00 0.20 0.25 -0.55 8.40 8.29 2wb5B1 ASP 470 HA -0.00 0.07 0.36 -0.75 4.63 4.31 2wb5B1 ASP 470 HB2 -0.00 0.04 0.13 -0.04 2.71 2.84 2wb5B1 ASP 470 HB3 -0.00 -0.02 0.10 -0.04 2.70 2.74 2wb5B1 LEU 471 H 0.04 0.61 -0.41 -0.55 8.37 8.07 2wb5B1 LEU 471 HA 0.01 0.12 0.66 -0.75 4.35 4.39 2wb5B1 LEU 471 HB2 0.12 0.21 0.05 -0.04 1.64 1.98 2wb5B1 LEU 471 HB3 0.05 -0.11 0.07 -0.04 1.64 1.61 2wb5B1 LEU 471 HG 0.02 0.00 -0.13 -0.04 1.64 1.49 2wb5B1 LEU 471 HD13 0.03 0.01 -0.21 -0.04 0.93 0.72 2wb5B1 LEU 471 HD23 -0.00 0.01 -0.10 -0.04 0.89 0.75 2wb5B1 ALA 472 H 0.03 0.60 -0.52 -0.55 8.40 7.96 2wb5B1 ALA 472 HA -0.01 0.03 0.11 -0.75 4.34 3.71 2wb5B1 ALA 472 HB3 -0.02 0.03 -0.06 -0.04 1.41 1.32 2wb5B1 GLU 473 H -0.02 0.22 -0.21 -0.55 8.60 8.05 2wb5B1 GLU 473 HA -0.03 0.07 0.33 -0.75 4.29 3.90 2wb5B1 GLU 473 HB2 -0.01 0.03 0.06 -0.04 2.09 2.13 2wb5B1 GLU 473 HB3 0.00 0.00 -0.03 -0.04 1.99 1.92 2wb5B1 GLU 473 HG2 -0.01 0.04 0.01 -0.04 2.34 2.34 2wb5B1 GLU 473 HG3 -0.00 0.03 0.00 -0.04 2.34 2.33 2wb5B1 ASP 474 H -0.01 0.17 -0.17 -0.55 8.40 7.84 2wb5B1 ASP 474 HA 0.01 0.02 0.60 -0.75 4.63 4.51 2wb5B1 ASP 474 HB2 -0.02 0.11 0.09 -0.04 2.71 2.85 2wb5B1 ASP 474 HB3 -0.02 0.09 0.06 -0.04 2.70 2.80 2wb5B1 MET 475 H -0.07 0.62 -0.18 -0.55 8.47 8.29 2wb5B1 MET 475 HA -0.04 -0.02 0.34 -0.75 4.52 4.06 2wb5B1 MET 475 HB2 -0.33 0.05 0.00 -0.04 2.15 1.82 2wb5B1 MET 475 HB3 -0.38 0.09 0.01 -0.04 2.03 1.70 2wb5B1 MET 475 HG2 -1.68 0.03 -0.05 -0.04 2.63 0.89 2wb5B1 MET 475 HG3 -0.42 -0.05 -0.05 -0.04 2.56 2.01 2wb5B1 MET 475 HE3 0.04 -0.01 -0.04 -0.04 2.10 2.06 2wb5B1 LYS 476 H -0.09 0.53 -0.28 -0.55 8.42 8.02 2wb5B1 LYS 476 HA -0.15 0.02 0.50 -0.75 4.32 3.94 2wb5B1 LYS 476 HB2 -0.01 0.18 0.16 -0.04 1.87 2.16 2wb5B1 LYS 476 HB3 0.07 -0.09 0.00 -0.04 1.79 1.73 2wb5B1 LYS 476 HG2 -0.62 -0.04 -0.00 -0.04 1.46 0.75 2wb5B1 LYS 476 HG3 -0.24 0.27 0.03 -0.04 1.46 1.48 2wb5B1 LYS 476 HD2 -0.05 -0.01 -0.03 -0.04 1.69 1.55 2wb5B1 LYS 476 HD3 -0.06 -0.06 -0.00 -0.04 1.68 1.52 2wb5B1 LYS 476 HE2 -0.24 0.00 0.09 -0.04 2.99 2.80 2wb5B1 LYS 476 HE3 -0.15 -0.01 -0.13 -0.04 2.99 2.66 2wb5B1 VAL 477 H 0.07 0.43 -0.11 -0.55 8.24 8.08 2wb5B1 VAL 477 HA 0.17 -0.04 0.40 -0.75 4.13 3.90 2wb5B1 VAL 477 HB 0.09 0.13 0.22 -0.04 2.12 2.52 2wb5B1 VAL 477 HG13 0.10 0.01 -0.08 -0.04 0.97 0.96 2wb5B1 VAL 477 HG23 0.06 0.06 0.08 -0.04 0.95 1.11 2wb5B1 PHE 478 H 0.23 0.45 -0.19 -0.55 8.34 8.28 2wb5B1 PHE 478 HA 0.04 -0.00 0.36 -0.75 4.62 4.26 2wb5B1 PHE 478 HB2 -0.02 -0.01 0.02 -0.04 3.15 3.10 2wb5B1 PHE 478 HB3 -0.03 0.11 0.12 -0.04 3.06 3.22 2wb5B1 PHE 478 HD2 -0.04 0.02 -0.03 -0.04 7.28 7.18 2wb5B1 PHE 478 HE2 -0.02 0.03 -0.23 -0.04 7.38 7.12 2wb5B1 PHE 478 HZ -0.02 -0.04 -0.08 -0.04 7.32 7.14 2wb5B1 ALA 479 H 0.11 0.69 -0.00 -0.55 8.40 8.66 2wb5B1 ALA 479 HA -0.31 -0.00 0.32 -0.75 4.34 3.60 2wb5B1 ALA 479 HB3 0.14 0.03 0.07 -0.04 1.41 1.61 2wb5B1 ASN 480 H 0.34 0.70 -0.28 -0.55 8.53 8.75 2wb5B1 ASN 480 HA -0.04 0.01 0.50 -0.75 4.76 4.48 2wb5B1 ASN 480 HB2 0.34 0.30 0.15 -0.04 2.88 3.63 2wb5B1 ASN 480 HB3 0.17 0.14 0.07 -0.04 2.79 3.13 2wb5B1 ASN 480 HD21 -0.07 -0.16 0.03 -0.04 7.03 6.79 2wb5B1 ASN 480 HD22 0.02 0.11 0.02 -0.04 7.74 7.84 2wb5B1 HIS 481 H 0.13 0.68 -0.38 -0.55 8.41 8.29 2wb5B1 HIS 481 HA -0.04 -0.06 0.78 -0.75 4.63 4.55 2wb5B1 HIS 481 HB2 -0.05 0.32 0.15 -0.04 3.26 3.63 2wb5B1 HIS 481 HB3 -0.02 -0.17 0.21 -0.04 3.20 3.18 2wb5B1 HIS 481 HD2 0.05 0.43 0.08 -0.04 6.97 7.48 2wb5B1 HIS 481 HE1 0.06 -0.04 -0.01 -0.04 7.75 7.71 2wb5B1 SER 482 H -0.04 0.61 -0.49 -0.55 8.46 7.99 2wb5B1 SER 482 HA -0.04 0.04 1.00 -0.75 4.49 4.74 2wb5B1 SER 482 HB2 -0.28 -0.02 -0.14 -0.04 3.95 3.48 2wb5B1 SER 482 HB3 -0.24 0.02 0.16 -0.04 3.93 3.83 2wb5B1 THR 483 H -0.06 0.00 -0.06 -0.55 8.28 7.62 2wb5B1 THR 483 HA 0.09 0.02 1.04 -0.75 4.39 4.78 2wb5B1 THR 483 HB -0.10 -0.11 0.05 -0.04 4.32 4.12 2wb5B1 THR 483 HG23 -0.20 0.03 -0.22 -0.04 1.22 0.78 2wb5B1 ARG 484 H -0.03 -0.13 0.03 -0.55 8.46 7.78 2wb5B1 ARG 484 HA -0.01 0.23 0.52 -0.75 4.34 4.33 2wb5B1 ARG 484 HB2 -0.08 -0.00 0.03 -0.04 1.90 1.80 2wb5B1 ARG 484 HB3 -0.04 -0.17 0.09 -0.04 1.80 1.64 2wb5B1 ARG 484 HG2 -0.06 -0.13 -0.10 -0.04 1.67 1.34 2wb5B1 ARG 484 HG3 -0.05 0.01 -0.38 -0.04 1.67 1.20 2wb5B1 ARG 484 HD2 -0.05 0.16 -0.21 -0.04 3.22 3.08 2wb5B1 ARG 484 HD3 -0.09 -0.01 -0.35 -0.04 3.22 2.73 2wb5B1 MET 485 H 0.06 0.78 0.34 -0.55 8.47 9.10 2wb5B1 MET 485 HA -0.01 0.15 0.87 -0.75 4.52 4.77 2wb5B1 MET 485 HB2 0.15 0.06 0.10 -0.04 2.15 2.42 2wb5B1 MET 485 HB3 0.10 -0.05 -0.13 -0.04 2.03 1.91 2wb5B1 MET 485 HG2 0.11 0.01 -0.40 -0.04 2.63 2.31 2wb5B1 MET 485 HG3 -0.02 0.04 -0.16 -0.04 2.56 2.37 2wb5B1 MET 485 HE3 -0.16 0.03 -0.08 -0.04 2.10 1.85 2wb5B1 ASP 486 H -0.33 0.27 0.02 -0.55 8.40 7.81 2wb5B1 ASP 486 HA -0.23 0.28 0.92 -0.75 4.63 4.85 2wb5B1 ASP 486 HB2 -0.13 0.05 -0.44 -0.04 2.71 2.16 2wb5B1 ASP 486 HB3 -0.20 -0.01 -0.02 -0.04 2.70 2.43 2wb5B1 ASN 487 H -0.40 0.54 0.22 -0.55 8.53 8.34 2wb5B1 ASN 487 HA -0.91 0.27 0.86 -0.75 4.76 4.22 2wb5B1 ASN 487 HB2 -0.19 0.11 0.21 -0.04 2.88 2.97 2wb5B1 ASN 487 HB3 -0.28 0.03 0.01 -0.04 2.79 2.52 2wb5B1 ASN 487 HD21 -1.80 -0.13 0.04 -0.04 7.03 5.10 2wb5B1 ASN 487 HD22 -0.43 0.17 0.06 -0.04 7.74 7.51 2wb5B1 LYS 488 H -0.26 0.07 -0.37 -0.55 8.42 7.31 2wb5B1 LYS 488 HA -0.12 0.02 0.24 -0.75 4.32 3.71 2wb5B1 LYS 488 HB2 -0.07 0.26 0.21 -0.04 1.87 2.23 2wb5B1 LYS 488 HB3 -0.05 -0.02 0.13 -0.04 1.79 1.81 2wb5B1 LYS 488 HG2 -0.12 0.03 -0.40 -0.04 1.46 0.93 2wb5B1 LYS 488 HG3 -0.03 0.02 -0.08 -0.04 1.46 1.33 2wb5B1 LYS 488 HD2 -0.13 -0.07 -0.09 -0.04 1.69 1.36 2wb5B1 LYS 488 HD3 -0.08 0.01 -0.09 -0.04 1.68 1.49 2wb5B1 LYS 488 HE2 -0.04 0.02 0.03 -0.04 2.99 2.95 2wb5B1 LYS 488 HE3 -0.05 -0.02 -0.01 -0.04 2.99 2.86 2wb5B1 THR 489 H -0.22 -0.06 -0.67 -0.55 8.28 6.78 2wb5B1 THR 489 HA -0.01 0.29 0.87 -0.75 4.39 4.78 2wb5B1 THR 489 HB 0.12 0.02 0.13 -0.04 4.32 4.55 2wb5B1 THR 489 HG23 0.03 0.04 -0.17 -0.04 1.22 1.08 2wb5B1 TRP 490 H 0.01 0.15 0.11 -0.55 7.97 7.69 2wb5B1 TRP 490 HA -0.07 0.17 0.28 -0.75 4.62 4.25 2wb5B1 TRP 490 HB2 -0.09 -0.02 0.13 -0.04 3.23 3.21 2wb5B1 TRP 490 HB3 -0.06 0.03 0.09 -0.04 3.23 3.25 2wb5B1 TRP 490 HD1 -0.04 0.01 0.07 -0.04 7.22 7.22 2wb5B1 TRP 490 HE1 -0.03 0.06 0.02 -0.04 10.20 10.21 2wb5B1 TRP 490 HE3 -0.16 -0.07 -0.15 -0.04 7.59 7.16 2wb5B1 TRP 490 HZ2 -0.04 0.04 -0.02 -0.04 7.44 7.38 2wb5B1 TRP 490 HZ3 -0.25 -0.05 -0.10 -0.04 7.13 6.69 2wb5B1 TRP 490 HH2 -0.20 0.01 -0.08 -0.04 7.19 6.89 2wb5B1 ALA 491 H -0.76 -0.01 -0.18 -0.55 8.40 6.90 2wb5B1 ALA 491 HA -0.45 0.31 1.12 -0.75 4.34 4.56 2wb5B1 ALA 491 HB3 -1.86 -0.00 -0.02 -0.04 1.41 -0.51 2wb5B1 LYS 492 H -0.19 0.54 0.04 -0.55 8.42 8.26 2wb5B1 LYS 492 HA -0.13 0.28 0.42 -0.75 4.32 4.13 2wb5B1 LYS 492 HB2 -0.08 0.04 0.06 -0.04 1.87 1.85 2wb5B1 LYS 492 HB3 -0.15 -0.05 0.09 -0.04 1.79 1.64 2wb5B1 LYS 492 HG2 -0.08 -0.00 -0.16 -0.04 1.46 1.17 2wb5B1 LYS 492 HG3 -0.05 -0.07 -0.05 -0.04 1.46 1.25 2wb5B1 LYS 492 HD2 -0.04 -0.03 -0.06 -0.04 1.69 1.52 2wb5B1 LYS 492 HD3 -0.07 -0.01 -0.07 -0.04 1.68 1.49 2wb5B1 LYS 492 HE2 -0.13 -0.10 -0.25 -0.04 2.99 2.47 2wb5B1 LYS 492 HE3 -0.06 0.11 -0.11 -0.04 2.99 2.88 2wb5B1 SER 493 H -0.02 0.63 0.28 -0.55 8.46 8.80 2wb5B1 SER 493 HA -0.00 0.02 0.34 -0.75 4.49 4.10 2wb5B1 SER 493 HB2 -0.14 -0.02 -0.43 -0.04 3.95 3.32 2wb5B1 SER 493 HB3 0.03 -0.01 -0.15 -0.04 3.93 3.75 2wb5B1 GLY 494 H -0.01 0.17 0.10 -0.55 8.43 8.14 2wb5B1 GLY 494 HA2 -0.43 0.02 0.35 -0.51 4.01 3.44 2wb5B1 GLY 494 HA3 -0.06 0.35 0.84 -0.51 4.01 4.63 2wb5B1 ARG 495 H -0.42 0.16 0.07 -0.55 8.46 7.73 2wb5B1 ARG 495 HA -1.10 -0.02 0.53 -0.75 4.34 3.00 2wb5B1 ARG 495 HB2 -0.66 0.01 0.11 -0.04 1.90 1.32 2wb5B1 ARG 495 HB3 -0.41 0.02 0.01 -0.04 1.80 1.38 2wb5B1 ARG 495 HG2 -0.37 -0.01 0.04 -0.04 1.67 1.29 2wb5B1 ARG 495 HG3 -0.54 -0.06 0.05 -0.04 1.67 1.07 2wb5B1 ARG 495 HD2 -0.12 -0.07 0.00 -0.04 3.22 2.99 2wb5B1 ARG 495 HD3 -0.35 -0.01 -0.00 -0.04 3.22 2.81 2wb5B1 GLU 496 H -0.29 0.05 0.11 -0.55 8.60 7.92 2wb5B1 GLU 496 HA -0.13 0.04 0.36 -0.75 4.29 3.81 2wb5B1 GLU 496 HB2 -0.12 -0.03 -0.00 -0.04 2.09 1.90 2wb5B1 GLU 496 HB3 -0.09 0.03 0.03 -0.04 1.99 1.92 2wb5B1 GLU 496 HG2 -0.11 -0.03 0.08 -0.04 2.34 2.24 2wb5B1 GLU 496 HG3 -0.06 0.02 0.02 -0.04 2.34 2.28 2wb5B1 ASP 497 H -0.09 0.04 0.12 -0.55 8.40 7.92 2wb5B1 ASP 497 HA -0.16 0.15 0.45 -0.75 4.63 4.32 2wb5B1 ASP 497 HB2 -0.06 -0.09 0.10 -0.04 2.71 2.61 2wb5B1 ASP 497 HB3 -0.11 0.05 0.13 -0.04 2.70 2.73 2wb5B1 ALA 498 H -0.26 0.83 0.34 -0.55 8.40 8.76 2wb5B1 ALA 498 HA -0.23 0.05 0.38 -0.75 4.34 3.79 2wb5B1 ALA 498 HB3 -0.58 -0.02 -0.03 -0.04 1.41 0.74 2wb5B1 PRO 499 HA -0.07 0.10 0.32 -0.51 4.44 4.28 2wb5B1 PRO 499 HB2 -0.05 0.03 -0.03 -0.04 2.28 2.19 2wb5B1 PRO 499 HB3 -0.07 0.04 0.02 -0.04 2.02 1.97 2wb5B1 PRO 499 HG2 -0.09 -0.05 0.07 -0.04 2.03 1.92 2wb5B1 PRO 499 HG3 -0.11 0.08 0.01 -0.04 2.03 1.97 2wb5B1 PRO 499 HD2 -0.18 0.05 0.12 -0.04 3.68 3.63 2wb5B1 PRO 499 HD3 -0.18 0.40 -0.41 -0.04 3.65 3.42 2wb5B1 GLU 500 H -0.08 0.16 -0.12 -0.55 8.60 8.02 2wb5B1 GLU 500 HA -0.04 0.10 0.41 -0.75 4.29 4.01 2wb5B1 GLU 500 HB2 -0.05 0.03 -0.03 -0.04 2.09 1.99 2wb5B1 GLU 500 HB3 -0.04 0.05 0.05 -0.04 1.99 2.01 2wb5B1 GLU 500 HG2 -0.03 0.08 0.01 -0.04 2.34 2.36 2wb5B1 GLU 500 HG3 -0.04 0.00 0.04 -0.04 2.34 2.30 2wb5B1 LEU 501 H -0.09 0.16 -0.22 -0.55 8.37 7.69 2wb5B1 LEU 501 HA -0.10 0.06 0.41 -0.75 4.35 3.97 2wb5B1 LEU 501 HB2 -0.05 0.01 0.06 -0.04 1.64 1.62 2wb5B1 LEU 501 HB3 -0.09 0.11 0.09 -0.04 1.64 1.71 2wb5B1 LEU 501 HG -0.03 -0.00 -0.21 -0.04 1.64 1.36 2wb5B1 LEU 501 HD13 -0.22 -0.01 0.02 -0.04 0.93 0.68 2wb5B1 LEU 501 HD23 0.21 0.01 -0.05 -0.04 0.89 1.02 2wb5B1 ARG 502 H -0.06 0.57 -0.06 -0.55 8.46 8.35 2wb5B1 ARG 502 HA 0.02 -0.00 0.48 -0.75 4.34 4.08 2wb5B1 ARG 502 HB2 -0.02 0.01 0.04 -0.04 1.90 1.89 2wb5B1 ARG 502 HB3 -0.03 0.09 0.14 -0.04 1.80 1.96 2wb5B1 ARG 502 HG2 0.02 0.01 -0.01 -0.04 1.67 1.64 2wb5B1 ARG 502 HG3 0.01 -0.01 -0.09 -0.04 1.67 1.55 2wb5B1 ARG 502 HD2 0.08 -0.01 0.01 -0.04 3.22 3.25 2wb5B1 ARG 502 HD3 0.06 -0.10 0.35 -0.04 3.22 3.49 2wb5B1 ALA 503 H -0.03 0.51 -0.24 -0.55 8.40 8.09 2wb5B1 ALA 503 HA 0.01 0.04 0.58 -0.75 4.34 4.21 2wb5B1 ALA 503 HB3 -0.02 0.02 0.08 -0.04 1.41 1.45 2wb5B1 LYS 504 H -0.07 0.39 -0.09 -0.55 8.42 8.09 2wb5B1 LYS 504 HA -0.08 0.04 0.60 -0.75 4.32 4.14 2wb5B1 LYS 504 HB2 -0.15 0.08 0.14 -0.04 1.87 1.90 2wb5B1 LYS 504 HB3 -0.15 -0.05 0.03 -0.04 1.79 1.58 2wb5B1 LYS 504 HG2 -0.08 -0.03 0.02 -0.04 1.46 1.34 2wb5B1 LYS 504 HG3 -0.08 0.24 0.10 -0.04 1.46 1.68 2wb5B1 LYS 504 HD2 -0.13 -0.03 -0.04 -0.04 1.69 1.46 2wb5B1 LYS 504 HD3 -0.12 -0.02 -0.03 -0.04 1.68 1.47 2wb5B1 LYS 504 HE2 -0.06 -0.00 -0.03 -0.04 2.99 2.86 2wb5B1 LYS 504 HE3 -0.06 -0.01 -0.07 -0.04 2.99 2.81 2wb5B1 MET 505 H -0.10 0.65 -0.08 -0.55 8.47 8.39 2wb5B1 MET 505 HA -0.24 0.01 0.44 -0.75 4.52 3.97 2wb5B1 MET 505 HB2 0.06 0.15 0.18 -0.04 2.15 2.50 2wb5B1 MET 505 HB3 0.24 -0.01 0.01 -0.04 2.03 2.23 2wb5B1 MET 505 HG2 -0.54 -0.04 0.01 -0.04 2.63 2.01 2wb5B1 MET 505 HG3 -0.18 0.19 0.05 -0.04 2.56 2.58 2wb5B1 MET 505 HE3 -0.23 -0.02 -0.18 -0.04 2.10 1.63 2wb5B1 ASP 506 H 0.03 0.51 -0.14 -0.55 8.40 8.25 2wb5B1 ASP 506 HA 0.25 0.03 0.41 -0.75 4.63 4.56 2wb5B1 ASP 506 HB2 0.05 0.14 0.15 -0.04 2.71 3.01 2wb5B1 ASP 506 HB3 0.10 -0.05 0.00 -0.04 2.70 2.72 2wb5B1 GLU 507 H -0.03 0.42 -0.36 -0.55 8.60 8.08 2wb5B1 GLU 507 HA 0.03 0.01 0.38 -0.75 4.29 3.96 2wb5B1 GLU 507 HB2 -0.01 0.06 0.12 -0.04 2.09 2.21 2wb5B1 GLU 507 HB3 -0.05 0.09 0.15 -0.04 1.99 2.14 2wb5B1 GLU 507 HG2 -0.02 -0.01 0.01 -0.04 2.34 2.27 2wb5B1 GLU 507 HG3 -0.02 -0.04 -0.09 -0.04 2.34 2.15 2wb5B1 LEU 508 H -0.18 0.56 -0.18 -0.55 8.37 8.03 2wb5B1 LEU 508 HA -0.14 -0.04 0.51 -0.75 4.35 3.92 2wb5B1 LEU 508 HB2 -0.32 -0.03 0.08 -0.04 1.64 1.34 2wb5B1 LEU 508 HB3 -0.73 0.22 0.17 -0.04 1.64 1.26 2wb5B1 LEU 508 HG -0.62 0.02 -0.30 -0.04 1.64 0.70 2wb5B1 LEU 508 HD13 -0.17 -0.03 0.03 -0.04 0.93 0.71 2wb5B1 LEU 508 HD23 -0.56 -0.00 -0.05 -0.04 0.89 0.24 2wb5B1 TRP 509 H -0.18 0.49 -0.14 -0.55 7.97 7.59 2wb5B1 TRP 509 HA 0.24 0.02 0.50 -0.75 4.62 4.62 2wb5B1 TRP 509 HB2 0.14 0.09 0.10 -0.04 3.23 3.52 2wb5B1 TRP 509 HB3 0.25 -0.02 0.03 -0.04 3.23 3.45 2wb5B1 TRP 509 HD1 0.14 -0.04 -0.10 -0.04 7.22 7.17 2wb5B1 TRP 509 HE1 0.17 -0.05 -0.07 -0.04 10.20 10.20 2wb5B1 TRP 509 HE3 -0.03 -0.02 -0.06 -0.04 7.59 7.44 2wb5B1 TRP 509 HZ2 -0.84 0.06 -0.04 -0.04 7.44 6.59 2wb5B1 TRP 509 HZ3 -0.42 0.01 -0.05 -0.04 7.13 6.62 2wb5B1 TRP 509 HH2 -0.33 -0.00 -0.04 -0.04 7.19 6.78 2wb5B1 ASN 510 H 0.20 0.58 -0.11 -0.55 8.53 8.66 2wb5B1 ASN 510 HA 0.16 0.02 0.43 -0.75 4.76 4.62 2wb5B1 ASN 510 HB2 0.07 0.04 0.20 -0.04 2.88 3.15 2wb5B1 ASN 510 HB3 0.07 -0.04 -0.01 -0.04 2.79 2.78 2wb5B1 ASN 510 HD21 0.07 -0.04 -0.07 -0.04 7.03 6.95 2wb5B1 ASN 510 HD22 0.05 -0.04 -0.04 -0.04 7.74 7.67 2wb5B1 LYS 511 H 0.07 0.73 -0.09 -0.55 8.42 8.58 2wb5B1 LYS 511 HA 0.06 0.01 0.38 -0.75 4.32 4.01 2wb5B1 LYS 511 HB2 0.01 0.06 0.11 -0.04 1.87 2.00 2wb5B1 LYS 511 HB3 0.02 0.04 -0.15 -0.04 1.79 1.66 2wb5B1 LYS 511 HG2 0.02 -0.05 -0.01 -0.04 1.46 1.38 2wb5B1 LYS 511 HG3 0.00 0.22 0.05 -0.04 1.46 1.70 2wb5B1 LYS 511 HD2 -0.02 -0.11 0.00 -0.04 1.69 1.52 2wb5B1 LYS 511 HD3 -0.00 0.13 -0.05 -0.04 1.68 1.72 2wb5B1 LYS 511 HE2 -0.03 -0.01 -0.05 -0.04 2.99 2.86 2wb5B1 LYS 511 HE3 -0.02 -0.11 0.01 -0.04 2.99 2.82 2wb5B1 LEU 512 H 0.14 0.56 -0.09 -0.55 8.37 8.43 2wb5B1 LEU 512 HA 0.07 0.05 0.47 -0.75 4.35 4.19 2wb5B1 LEU 512 HB2 0.18 0.06 0.18 -0.04 1.64 2.01 2wb5B1 LEU 512 HB3 -0.13 -0.01 0.02 -0.04 1.64 1.48 2wb5B1 LEU 512 HG -0.03 0.13 0.09 -0.04 1.64 1.78 2wb5B1 LEU 512 HD13 -0.12 -0.02 -0.04 -0.04 0.93 0.71 2wb5B1 LEU 512 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.80 2wb5B1 SER 513 H 0.38 0.67 -0.05 -0.55 8.46 8.91 2wb5B1 SER 513 HA 0.29 0.06 0.44 -0.75 4.49 4.52 2wb5B1 SER 513 HB2 0.06 -0.06 0.08 -0.04 3.95 3.99 2wb5B1 SER 513 HB3 0.13 -0.05 0.11 -0.04 3.93 4.08 2wb5B1 SER 514 H 0.13 0.30 -0.49 -0.55 8.46 7.85 2wb5B1 SER 514 HA 0.06 0.10 0.78 -0.75 4.49 4.68 2wb5B1 SER 514 HB2 0.06 0.01 0.04 -0.04 3.95 4.01 2wb5B1 SER 514 HB3 0.04 -0.09 0.12 -0.04 3.93 3.96 2wb5B1 LYS 515 H 0.10 0.44 -0.38 -0.55 8.42 8.03 2wb5B1 LYS 515 HA 0.06 0.03 0.36 -0.75 4.32 4.02 2wb5B1 LYS 515 HB2 0.05 0.02 -0.69 -0.04 1.87 1.20 2wb5B1 LYS 515 HB3 0.03 -0.08 0.26 -0.04 1.79 1.96 2wb5B1 LYS 515 HG2 0.03 -0.07 0.01 -0.04 1.46 1.39 2wb5B1 LYS 515 HG3 0.04 -0.04 0.07 -0.04 1.46 1.49 2wb5B1 LYS 515 HD2 0.08 0.19 0.04 -0.04 1.69 1.96 2wb5B1 LYS 515 HD3 0.06 -0.01 -0.07 -0.04 1.68 1.62 2wb5B1 LYS 515 HE2 0.05 -0.02 0.03 -0.04 2.99 3.02 2wb5B1 LYS 515 HE3 0.06 0.02 0.03 -0.04 2.99 3.06 2wb5B1 GLU 516 H 0.05 0.66 -0.07 -0.55 8.60 8.69 2wb5B1 GLU 516 HA 0.02 0.12 0.90 -0.75 4.29 4.58 2wb5B1 GLU 516 HB2 0.03 -0.04 0.04 -0.04 2.09 2.08 2wb5B1 GLU 516 HB3 0.02 -0.07 0.07 -0.04 1.99 1.96 2wb5B1 GLU 516 HG2 0.02 -0.02 -0.02 -0.04 2.34 2.28 2wb5B1 GLU 516 HG3 0.03 0.20 -0.26 -0.04 2.34 2.27 2wb5B1 ASP 517 H 0.01 0.11 0.13 -0.55 8.40 8.11 2wb5B1 ASP 517 HA 0.01 0.08 0.43 -0.75 4.63 4.39 2wb5B1 ASP 517 HB2 0.01 0.10 0.15 -0.04 2.71 2.92 2wb5B1 ASP 517 HB3 0.01 -0.00 0.14 -0.04 2.70 2.80 2wb5B1 ALA 518 H -0.00 0.17 0.19 -0.55 8.40 8.21 2wb5B1 ALA 518 HA -0.02 0.21 0.88 -0.75 4.34 4.66 2wb5B1 ALA 518 HB3 -0.03 0.05 0.03 -0.04 1.41 1.42 2wb5B1 SER 519 H 0.00 0.17 -0.04 -0.55 8.46 8.04 2wb5B1 SER 519 HA 0.02 0.11 0.23 -0.75 4.49 4.09 2wb5B1 SER 519 HB2 0.01 -0.01 0.07 -0.04 3.95 3.97 2wb5B1 SER 519 HB3 0.01 0.06 -0.04 -0.04 3.93 3.93 2wb5B1 ALA 520 H -0.01 0.11 -0.22 -0.55 8.40 7.73 2wb5B1 ALA 520 HA -0.00 0.12 0.50 -0.75 4.34 4.20 2wb5B1 ALA 520 HB3 -0.01 0.03 0.02 -0.04 1.41 1.41 2wb5B1 LEU 521 H -0.03 0.11 -0.21 -0.55 8.37 7.70 2wb5B1 LEU 521 HA -0.07 0.07 0.48 -0.75 4.35 4.07 2wb5B1 LEU 521 HB2 -0.06 0.01 0.07 -0.04 1.64 1.62 2wb5B1 LEU 521 HB3 -0.07 0.08 0.13 -0.04 1.64 1.74 2wb5B1 LEU 521 HG -0.14 0.00 -0.16 -0.04 1.64 1.30 2wb5B1 LEU 521 HD13 -0.12 -0.02 0.03 -0.04 0.93 0.78 2wb5B1 LEU 521 HD23 -0.09 0.05 -0.10 -0.04 0.89 0.71 2wb5B1 ILE 522 H -0.05 0.68 -0.01 -0.55 8.25 8.32 2wb5B1 ILE 522 HA -0.13 0.03 0.50 -0.75 4.18 3.83 2wb5B1 ILE 522 HB 0.02 0.09 0.08 -0.04 1.89 2.04 2wb5B1 ILE 522 HG12 -0.08 -0.01 0.03 -0.04 1.49 1.39 2wb5B1 ILE 522 HG13 -0.07 0.03 0.07 -0.04 1.21 1.19 2wb5B1 ILE 522 HG23 0.04 -0.01 -0.12 -0.04 0.93 0.81 2wb5B1 ILE 522 HD13 -0.01 -0.02 -0.10 -0.04 0.88 0.71 2wb5B1 GLU 523 H 0.03 0.43 -0.28 -0.55 8.60 8.23 2wb5B1 GLU 523 HA 0.24 0.01 0.35 -0.75 4.29 4.14 2wb5B1 GLU 523 HB2 0.05 0.06 0.14 -0.04 2.09 2.30 2wb5B1 GLU 523 HB3 0.02 0.11 0.19 -0.04 1.99 2.26 2wb5B1 GLU 523 HG2 0.01 -0.00 0.01 -0.04 2.34 2.31 2wb5B1 GLU 523 HG3 0.02 -0.02 -0.11 -0.04 2.34 2.20 2wb5B1 GLU 524 H -0.04 0.35 -0.31 -0.55 8.60 8.06 2wb5B1 GLU 524 HA -0.05 0.01 0.38 -0.75 4.29 3.87 2wb5B1 GLU 524 HB2 -0.05 0.04 0.13 -0.04 2.09 2.17 2wb5B1 GLU 524 HB3 -0.09 0.19 0.24 -0.04 1.99 2.29 2wb5B1 GLU 524 HG2 -0.13 -0.03 -0.13 -0.04 2.34 2.01 2wb5B1 GLU 524 HG3 -0.08 -0.04 0.03 -0.04 2.34 2.22 2wb5B1 LEU 525 H -0.19 0.52 -0.14 -0.55 8.37 8.01 2wb5B1 LEU 525 HA -0.57 -0.02 0.47 -0.75 4.35 3.48 2wb5B1 LEU 525 HB2 -0.34 0.10 0.15 -0.04 1.64 1.51 2wb5B1 LEU 525 HB3 -0.85 -0.05 0.02 -0.04 1.64 0.73 2wb5B1 LEU 525 HG -0.28 0.12 -0.01 -0.04 1.64 1.44 2wb5B1 LEU 525 HD13 -0.25 -0.00 -0.12 -0.04 0.93 0.52 2wb5B1 LEU 525 HD23 -0.42 -0.03 -0.08 -0.04 0.89 0.32 2wb5B1 TYR 526 H -0.13 0.58 -0.06 -0.55 8.29 8.13 2wb5B1 TYR 526 HA 0.10 -0.02 0.51 -0.75 4.56 4.39 2wb5B1 TYR 526 HB2 -0.02 0.23 0.19 -0.04 3.06 3.41 2wb5B1 TYR 526 HB3 0.01 -0.04 -0.00 -0.04 2.98 2.91 2wb5B1 TYR 526 HD2 0.06 -0.01 -0.00 -0.04 7.15 7.15 2wb5B1 TYR 526 HE2 0.06 0.00 -0.05 -0.04 6.85 6.82 2wb5B1 GLY 527 H 0.00 0.42 -0.31 -0.55 8.43 7.99 2wb5B1 GLY 527 HA2 0.01 -0.02 0.38 -0.51 4.01 3.86 2wb5B1 GLY 527 HA3 -0.04 0.09 0.31 -0.51 4.01 3.86 2wb5B1 GLU 528 H -0.26 0.46 -0.02 -0.55 8.60 8.24 2wb5B1 GLU 528 HA -0.09 0.01 0.51 -0.75 4.29 3.96 2wb5B1 GLU 528 HB2 -0.72 0.11 0.18 -0.04 2.09 1.61 2wb5B1 GLU 528 HB3 -0.22 -0.08 0.02 -0.04 1.99 1.67 2wb5B1 GLU 528 HG2 -0.23 0.25 0.09 -0.04 2.34 2.41 2wb5B1 GLU 528 HG3 -0.28 -0.06 0.00 -0.04 2.34 1.96 2wb5B1 PHE 529 H -0.37 0.76 -0.03 -0.55 8.34 8.16 2wb5B1 PHE 529 HA -0.03 -0.00 0.54 -0.75 4.62 4.38 2wb5B1 PHE 529 HB2 0.02 0.06 0.14 -0.04 3.15 3.33 2wb5B1 PHE 529 HB3 0.00 0.05 0.09 -0.04 3.06 3.16 2wb5B1 PHE 529 HD2 -0.10 -0.04 -0.14 -0.04 7.28 6.96 2wb5B1 PHE 529 HE2 -0.24 -0.02 -0.10 -0.04 7.38 6.97 2wb5B1 PHE 529 HZ -1.07 -0.01 -0.06 -0.04 7.32 6.15 2wb5B1 ALA 530 H 0.13 0.72 -0.00 -0.55 8.40 8.70 2wb5B1 ALA 530 HA 0.09 0.01 0.58 -0.75 4.34 4.26 2wb5B1 ALA 530 HB3 0.06 0.02 0.08 -0.04 1.41 1.54 2wb5B1 ARG 531 H 0.03 0.47 -0.29 -0.55 8.46 8.12 2wb5B1 ARG 531 HA 0.02 0.02 0.51 -0.75 4.34 4.14 2wb5B1 ARG 531 HB2 0.01 0.04 0.12 -0.04 1.90 2.02 2wb5B1 ARG 531 HB3 0.01 0.12 0.19 -0.04 1.80 2.08 2wb5B1 ARG 531 HG2 0.02 -0.01 -0.01 -0.04 1.67 1.63 2wb5B1 ARG 531 HG3 0.04 -0.01 -0.19 -0.04 1.67 1.47 2wb5B1 ARG 531 HD2 0.02 -0.13 0.21 -0.04 3.22 3.29 2wb5B1 ARG 531 HD3 0.01 0.02 0.06 -0.04 3.22 3.27 2wb5B1 MET 532 H 0.07 0.43 -0.19 -0.55 8.47 8.23 2wb5B1 MET 532 HA 0.04 0.03 0.47 -0.75 4.52 4.30 2wb5B1 MET 532 HB2 0.07 0.14 0.24 -0.04 2.15 2.56 2wb5B1 MET 532 HB3 -0.03 -0.01 -0.04 -0.04 2.03 1.91 2wb5B1 MET 532 HG2 -0.17 -0.01 0.02 -0.04 2.63 2.43 2wb5B1 MET 532 HG3 0.07 0.03 0.06 -0.04 2.56 2.68 2wb5B1 MET 532 HE3 -0.15 -0.02 0.01 -0.04 2.10 1.89 2wb5B1 GLU 533 H 0.05 0.48 -0.10 -0.55 8.60 8.49 2wb5B1 GLU 533 HA 0.01 0.01 0.36 -0.75 4.29 3.91 2wb5B1 GLU 533 HB2 0.03 0.02 0.14 -0.04 2.09 2.24 2wb5B1 GLU 533 HB3 0.04 0.10 0.18 -0.04 1.99 2.27 2wb5B1 GLU 533 HG2 0.01 0.00 -0.21 -0.04 2.34 2.11 2wb5B1 GLU 533 HG3 0.00 -0.06 0.05 -0.04 2.34 2.29 2wb5B1 GLU 534 H 0.02 0.63 -0.15 -0.55 8.60 8.55 2wb5B1 GLU 534 HA 0.00 0.02 0.47 -0.75 4.29 4.03 2wb5B1 GLU 534 HB2 0.01 0.00 0.11 -0.04 2.09 2.17 2wb5B1 GLU 534 HB3 0.01 0.08 0.16 -0.04 1.99 2.20 2wb5B1 GLU 534 HG2 -0.00 -0.08 -0.03 -0.04 2.34 2.18 2wb5B1 GLU 534 HG3 0.00 -0.01 -0.00 -0.04 2.34 2.29 2wb5B1 ALA 535 H 0.01 0.55 -0.24 -0.55 8.40 8.18 2wb5B1 ALA 535 HA -0.00 -0.03 0.43 -0.75 4.34 3.98 2wb5B1 ALA 535 HB3 0.03 0.04 0.20 -0.04 1.41 1.64 2wb5B1 CYS 536 H -0.01 0.52 -0.23 -0.55 8.50 8.24 2wb5B1 CYS 536 HA -0.13 0.02 0.49 -0.75 4.58 4.20 2wb5B1 CYS 536 HB2 -0.04 0.08 0.10 -0.04 2.97 3.07 2wb5B1 CYS 536 HB3 -0.11 -0.04 -0.01 -0.04 2.97 2.77 2wb5B1 ASN 537 H -0.03 0.58 -0.03 -0.55 8.53 8.50 2wb5B1 ASN 537 HA -0.04 0.00 0.55 -0.75 4.76 4.52 2wb5B1 ASN 537 HB2 -0.02 0.13 0.20 -0.04 2.88 3.15 2wb5B1 ASN 537 HB3 -0.02 -0.04 0.01 -0.04 2.79 2.70 2wb5B1 ASN 537 HD21 -0.00 -0.06 -0.05 -0.04 7.03 6.87 2wb5B1 ASN 537 HD22 -0.01 -0.03 -0.04 -0.04 7.74 7.62 2wb5B1 ASN 538 H -0.03 0.66 -0.11 -0.55 8.53 8.51 2wb5B1 ASN 538 HA -0.03 0.02 0.43 -0.75 4.76 4.43 2wb5B1 ASN 538 HB2 -0.02 0.04 0.11 -0.04 2.88 2.97 2wb5B1 ASN 538 HB3 -0.02 0.07 0.10 -0.04 2.79 2.90 2wb5B1 ASN 538 HD21 -0.01 0.01 -0.05 -0.04 7.03 6.94 2wb5B1 ASN 538 HD22 -0.01 -0.02 -0.05 -0.04 7.74 7.61 2wb5B1 LEU 539 H -0.07 0.46 -0.24 -0.55 8.37 7.97 2wb5B1 LEU 539 HA -0.06 -0.01 0.49 -0.75 4.35 4.03 2wb5B1 LEU 539 HB2 -0.20 0.09 0.16 -0.04 1.64 1.65 2wb5B1 LEU 539 HB3 -0.19 -0.07 -0.01 -0.04 1.64 1.33 2wb5B1 LEU 539 HG -0.07 0.18 -0.01 -0.04 1.64 1.69 2wb5B1 LEU 539 HD13 -0.16 -0.01 -0.19 -0.04 0.93 0.54 2wb5B1 LEU 539 HD23 -0.06 -0.02 -0.07 -0.04 0.89 0.70 2wb5B1 LYS 540 H -0.09 0.61 -0.11 -0.55 8.42 8.27 2wb5B1 LYS 540 HA -0.08 -0.03 0.42 -0.75 4.32 3.87 2wb5B1 LYS 540 HB2 -0.06 0.11 0.16 -0.04 1.87 2.04 2wb5B1 LYS 540 HB3 -0.05 -0.06 0.03 -0.04 1.79 1.67 2wb5B1 LYS 540 HG2 -0.09 -0.09 0.03 -0.04 1.46 1.27 2wb5B1 LYS 540 HG3 -0.12 0.15 0.06 -0.04 1.46 1.51 2wb5B1 LYS 540 HD2 -0.07 -0.08 -0.14 -0.04 1.69 1.36 2wb5B1 LYS 540 HD3 -0.06 0.01 -0.10 -0.04 1.68 1.49 2wb5B1 LYS 540 HE2 -0.04 0.04 -0.01 -0.04 2.99 2.94 2wb5B1 LYS 540 HE3 -0.04 -0.03 -0.01 -0.04 2.99 2.87 2wb5B1 ALA 541 H -0.04 0.42 -0.24 -0.55 8.40 7.99 2wb5B1 ALA 541 HA -0.03 0.05 0.47 -0.75 4.34 4.08 2wb5B1 ALA 541 HB3 -0.02 -0.02 0.07 -0.04 1.41 1.40 2wb5B1 ASN 542 H -0.03 0.26 -0.18 -0.55 8.53 8.03 2wb5B1 ASN 542 HA -0.02 0.23 1.05 -0.75 4.76 5.27 2wb5B1 ASN 542 HB2 -0.01 0.06 0.03 -0.04 2.88 2.91 2wb5B1 ASN 542 HB3 -0.01 -0.07 0.03 -0.04 2.79 2.70 2wb5B1 ASN 542 HD21 -0.02 -0.06 -0.05 -0.04 7.03 6.86 2wb5B1 ASN 542 HD22 -0.02 0.09 0.02 -0.04 7.74 7.80 2wb5B1 LEU 543 H -0.03 0.51 0.11 -0.55 8.37 8.42 2wb5B1 LEU 543 HA 0.02 0.03 0.44 -0.75 4.35 4.09 2wb5B1 LEU 543 HB2 -0.04 0.20 0.14 -0.04 1.64 1.90 2wb5B1 LEU 543 HB3 0.00 -0.07 -0.03 -0.04 1.64 1.50 2wb5B1 LEU 543 HG -0.03 -0.02 0.10 -0.04 1.64 1.65 2wb5B1 LEU 543 HD13 -0.07 -0.03 -0.14 -0.04 0.93 0.65 2wb5B1 LEU 543 HD23 0.16 -0.01 0.01 -0.04 0.89 1.00 2wb5B1 PRO 544 HA -0.03 0.13 0.60 -0.51 4.44 4.64 2wb5B1 PRO 544 HB2 -0.05 -0.19 0.03 -0.04 2.28 2.03 2wb5B1 PRO 544 HB3 -0.05 0.05 0.14 -0.04 2.02 2.12 2wb5B1 PRO 544 HG2 -0.08 0.08 0.10 -0.04 2.03 2.09 2wb5B1 PRO 544 HG3 -0.04 0.12 0.13 -0.04 2.03 2.20 2wb5B1 PRO 544 HD2 0.01 0.01 0.23 -0.04 3.68 3.90 2wb5B1 PRO 544 HD3 -0.00 0.26 0.23 -0.04 3.65 4.10 2wb5B1 GLU 545 H -0.03 0.21 0.19 -0.55 8.60 8.42 2wb5B1 GLU 545 HA -0.02 0.13 0.27 -0.75 4.29 3.91 2wb5B1 GLU 545 HB2 -0.02 0.07 0.10 -0.04 2.09 2.20 2wb5B1 GLU 545 HB3 -0.02 0.05 0.18 -0.04 1.99 2.15 2wb5B1 GLU 545 HG2 -0.02 -0.04 -0.07 -0.04 2.34 2.17 2wb5B1 GLU 545 HG3 -0.02 -0.04 -0.48 -0.04 2.34 1.75 2wb5B1 VAL 546 H -0.04 0.12 -0.22 -0.55 8.24 7.54 2wb5B1 VAL 546 HA -0.03 0.06 0.33 -0.75 4.13 3.73 2wb5B1 VAL 546 HB -0.05 0.02 0.06 -0.04 2.12 2.10 2wb5B1 VAL 546 HG13 -0.07 0.02 -0.10 -0.04 0.97 0.77 2wb5B1 VAL 546 HG23 -0.08 -0.00 -0.03 -0.04 0.95 0.80 2wb5B1 ALA 547 H -0.02 0.30 -0.38 -0.55 8.40 7.75 2wb5B1 ALA 547 HA 0.00 0.05 0.70 -0.75 4.34 4.34 2wb5B1 ALA 547 HB3 0.06 0.04 0.00 -0.04 1.41 1.48 2wb5B1 LEU 548 H -0.01 0.57 -0.06 -0.55 8.37 8.32 2wb5B1 LEU 548 HA -0.04 0.00 0.25 -0.75 4.35 3.81 2wb5B1 LEU 548 HB2 -0.03 0.16 -0.07 -0.04 1.64 1.66 2wb5B1 LEU 548 HB3 -0.03 -0.02 0.05 -0.04 1.64 1.60 2wb5B1 LEU 548 HG -0.04 -0.10 -0.17 -0.04 1.64 1.29 2wb5B1 LEU 548 HD13 -0.08 -0.00 0.00 -0.04 0.93 0.81 2wb5B1 LEU 548 HD23 -0.03 0.04 -0.02 -0.04 0.89 0.84 2wb5B1 GLU 549 H -0.02 0.64 -0.15 -0.55 8.60 8.53 2wb5B1 GLU 549 HA -0.02 0.01 0.36 -0.75 4.29 3.90 2wb5B1 GLU 549 HB2 -0.01 0.33 0.12 -0.04 2.09 2.49 2wb5B1 GLU 549 HB3 -0.00 -0.01 -0.10 -0.04 1.99 1.84 2wb5B1 GLU 549 HG2 0.01 -0.03 0.01 -0.04 2.34 2.28 2wb5B1 GLU 549 HG3 -0.01 -0.02 0.06 -0.04 2.34 2.33 2wb5B1 GLU 550 H -0.02 0.32 -0.47 -0.55 8.60 7.88 2wb5B1 GLU 550 HA -0.08 0.13 0.73 -0.75 4.29 4.32 2wb5B1 GLU 550 HB2 -0.03 0.14 0.07 -0.04 2.09 2.23 2wb5B1 GLU 550 HB3 -0.19 -0.07 0.12 -0.04 1.99 1.81 2wb5B1 GLU 550 HG2 0.07 -0.00 -0.00 -0.04 2.34 2.37 2wb5B1 GLU 550 HG3 0.00 0.18 0.04 -0.04 2.34 2.52 2wb5B1 CYS 551 H -0.04 0.46 -0.19 -0.55 8.50 8.19 2wb5B1 CYS 551 HA -0.02 0.27 1.22 -0.75 4.58 5.29 2wb5B1 CYS 551 HB2 0.16 -0.09 0.11 -0.04 2.97 3.11 2wb5B1 CYS 551 HB3 0.08 0.03 -0.20 -0.04 2.97 2.84 2wb5B1 SER 552 H -0.04 0.40 0.08 -0.55 8.46 8.36 2wb5B1 SER 552 HA -0.09 0.05 0.16 -0.75 4.49 3.85 2wb5B1 SER 552 HB2 -0.04 -0.00 0.07 -0.04 3.95 3.94 2wb5B1 SER 552 HB3 -0.04 0.16 0.10 -0.04 3.93 4.11 2wb5B1 ARG 553 H 0.01 0.16 -0.28 -0.55 8.46 7.79 2wb5B1 ARG 553 HA 0.01 0.13 0.56 -0.75 4.34 4.28 2wb5B1 ARG 553 HB2 0.08 0.06 0.05 -0.04 1.90 2.05 2wb5B1 ARG 553 HB3 0.07 -0.01 0.06 -0.04 1.80 1.88 2wb5B1 ARG 553 HG2 0.02 0.03 -0.01 -0.04 1.67 1.67 2wb5B1 ARG 553 HG3 0.02 -0.01 -0.01 -0.04 1.67 1.63 2wb5B1 ARG 553 HD2 0.12 -0.04 0.01 -0.04 3.22 3.27 2wb5B1 ARG 553 HD3 0.02 0.02 0.00 -0.04 3.22 3.22 2wb5B1 GLN 554 H 0.04 0.21 -0.16 -0.55 8.47 8.02 2wb5B1 GLN 554 HA 0.07 0.05 0.42 -0.75 4.36 4.15 2wb5B1 GLN 554 HB2 0.24 0.10 0.16 -0.04 2.15 2.61 2wb5B1 GLN 554 HB3 0.27 -0.00 0.04 -0.04 2.02 2.29 2wb5B1 GLN 554 HG2 0.03 -0.01 0.16 -0.04 2.40 2.54 2wb5B1 GLN 554 HG3 0.01 -0.04 0.09 -0.04 2.39 2.41 2wb5B1 GLN 554 HE21 0.05 -0.03 0.01 -0.04 6.97 6.96 2wb5B1 GLN 554 HE22 -0.07 0.47 0.12 -0.04 7.69 8.17 2wb5B1 LEU 555 H -0.05 0.50 -0.16 -0.55 8.37 8.11 2wb5B1 LEU 555 HA -0.21 0.03 0.42 -0.75 4.35 3.84 2wb5B1 LEU 555 HB2 -0.16 0.10 0.09 -0.04 1.64 1.64 2wb5B1 LEU 555 HB3 -0.21 0.00 -0.06 -0.04 1.64 1.33 2wb5B1 LEU 555 HG -0.58 0.07 -0.07 -0.04 1.64 1.02 2wb5B1 LEU 555 HD13 -0.28 -0.00 -0.16 -0.04 0.93 0.45 2wb5B1 LEU 555 HD23 -1.11 -0.01 -0.02 -0.04 0.89 -0.29 2wb5B1 ASP 556 H -0.03 0.45 -0.20 -0.55 8.40 8.07 2wb5B1 ASP 556 HA -0.02 0.00 0.41 -0.75 4.63 4.27 2wb5B1 ASP 556 HB2 -0.00 0.12 0.21 -0.04 2.71 3.00 2wb5B1 ASP 556 HB3 -0.00 -0.03 -0.02 -0.04 2.70 2.60 2wb5B1 GLU 557 H 0.02 0.61 -0.18 -0.55 8.60 8.51 2wb5B1 GLU 557 HA 0.01 0.03 0.40 -0.75 4.29 3.98 2wb5B1 GLU 557 HB2 0.02 0.04 0.03 -0.04 2.09 2.13 2wb5B1 GLU 557 HB3 0.05 0.07 0.06 -0.04 1.99 2.12 2wb5B1 GLU 557 HG2 0.01 -0.08 -0.32 -0.04 2.34 1.90 2wb5B1 GLU 557 HG3 0.02 -0.09 -0.30 -0.04 2.34 1.92 2wb5B1 LEU 558 H 0.07 0.54 -0.28 -0.55 8.37 8.15 2wb5B1 LEU 558 HA 0.01 0.02 0.57 -0.75 4.35 4.19 2wb5B1 LEU 558 HB2 0.13 0.07 0.09 -0.04 1.64 1.89 2wb5B1 LEU 558 HB3 0.12 0.11 0.08 -0.04 1.64 1.90 2wb5B1 LEU 558 HG -0.08 -0.08 -0.05 -0.04 1.64 1.40 2wb5B1 LEU 558 HD13 -0.17 -0.02 0.03 -0.04 0.93 0.72 2wb5B1 LEU 558 HD23 -0.02 0.02 -0.01 -0.04 0.89 0.84 2wb5B1 ILE 559 H 0.00 0.49 -0.16 -0.55 8.25 8.03 2wb5B1 ILE 559 HA -0.01 -0.01 0.58 -0.75 4.18 3.98 2wb5B1 ILE 559 HB -0.01 0.19 0.18 -0.04 1.89 2.20 2wb5B1 ILE 559 HG12 -0.02 -0.04 0.07 -0.04 1.49 1.46 2wb5B1 ILE 559 HG13 -0.02 0.12 0.04 -0.04 1.21 1.31 2wb5B1 ILE 559 HG23 -0.01 -0.02 -0.11 -0.04 0.93 0.75 2wb5B1 ILE 559 HD13 -0.04 -0.02 -0.14 -0.04 0.88 0.63 2wb5B1 THR 560 H -0.00 0.59 -0.10 -0.55 8.28 8.22 2wb5B1 THR 560 HA -0.01 -0.00 0.49 -0.75 4.39 4.11 2wb5B1 THR 560 HB -0.00 0.15 0.16 -0.04 4.32 4.60 2wb5B1 THR 560 HG23 -0.00 -0.03 -0.06 -0.04 1.22 1.08 2wb5B1 LEU 561 H -0.01 0.57 -0.16 -0.55 8.37 8.22 2wb5B1 LEU 561 HA -0.02 0.04 0.42 -0.75 4.35 4.04 2wb5B1 LEU 561 HB2 -0.02 0.04 0.14 -0.04 1.64 1.75 2wb5B1 LEU 561 HB3 -0.01 -0.09 -0.12 -0.04 1.64 1.39 2wb5B1 LEU 561 HG 0.01 0.31 0.08 -0.04 1.64 2.00 2wb5B1 LEU 561 HD13 0.03 -0.05 -0.10 -0.04 0.93 0.77 2wb5B1 LEU 561 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 2wb5B1 ALA 562 H -0.04 0.78 -0.08 -0.55 8.40 8.52 2wb5B1 ALA 562 HA -0.14 -0.05 0.52 -0.75 4.34 3.91 2wb5B1 ALA 562 HB3 0.02 0.05 0.18 -0.04 1.41 1.62 2wb5B1 GLN 563 H -0.02 0.68 -0.19 -0.55 8.47 8.39 2wb5B1 GLN 563 HA 0.00 -0.03 0.50 -0.75 4.36 4.08 2wb5B1 GLN 563 HB2 -0.01 0.14 0.16 -0.04 2.15 2.40 2wb5B1 GLN 563 HB3 0.00 -0.08 0.05 -0.04 2.02 1.95 2wb5B1 GLN 563 HG2 0.01 -0.07 0.04 -0.04 2.40 2.34 2wb5B1 GLN 563 HG3 0.00 0.10 0.08 -0.04 2.39 2.54 2wb5B1 GLN 563 HE21 0.00 -0.01 -0.04 -0.04 6.97 6.88 2wb5B1 GLN 563 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.61 2wb5B1 GLY 564 H -0.05 0.54 -0.20 -0.55 8.43 8.17 2wb5B1 GLY 564 HA2 -0.02 -0.00 0.52 -0.51 4.01 4.00 2wb5B1 GLY 564 HA3 -0.03 0.10 0.35 -0.51 4.01 3.92 2wb5B1 ASP 565 H -0.19 0.69 -0.00 -0.55 8.40 8.34 2wb5B1 ASP 565 HA -0.03 0.03 0.50 -0.75 4.63 4.37 2wb5B1 ASP 565 HB2 -0.99 0.16 0.22 -0.04 2.71 2.05 2wb5B1 ASP 565 HB3 -2.44 -0.09 -0.00 -0.04 2.70 0.12 2wb5B1 LYS 566 H -0.21 0.58 -0.13 -0.55 8.42 8.11 2wb5B1 LYS 566 HA 0.12 -0.02 0.50 -0.75 4.32 4.18 2wb5B1 LYS 566 HB2 0.10 0.10 0.14 -0.04 1.87 2.17 2wb5B1 LYS 566 HB3 0.06 0.16 0.20 -0.04 1.79 2.17 2wb5B1 LYS 566 HG2 0.42 -0.06 0.05 -0.04 1.46 1.83 2wb5B1 LYS 566 HG3 0.18 0.01 0.00 -0.04 1.46 1.61 2wb5B1 LYS 566 HD2 0.12 0.08 -0.17 -0.04 1.69 1.68 2wb5B1 LYS 566 HD3 0.30 -0.11 -0.30 -0.04 1.68 1.53 2wb5B1 LYS 566 HE2 0.13 -0.03 -0.03 -0.04 2.99 3.02 2wb5B1 LYS 566 HE3 0.09 0.02 -0.03 -0.04 2.99 3.04 2wb5B1 ALA 567 H 0.01 0.62 -0.06 -0.55 8.40 8.42 2wb5B1 ALA 567 HA 0.08 -0.03 0.41 -0.75 4.34 4.04 2wb5B1 ALA 567 HB3 0.01 0.05 0.13 -0.04 1.41 1.57 2wb5B1 SER 568 H 0.01 0.38 -0.57 -0.55 8.46 7.73 2wb5B1 SER 568 HA 0.02 0.02 0.45 -0.75 4.49 4.23 2wb5B1 SER 568 HB2 0.11 0.18 0.21 -0.04 3.95 4.41 2wb5B1 SER 568 HB3 -0.03 -0.07 -0.01 -0.04 3.93 3.78 2wb5B1 LEU 569 H 0.08 0.56 -0.05 -0.55 8.37 8.41 2wb5B1 LEU 569 HA 0.04 -0.01 0.50 -0.75 4.35 4.12 2wb5B1 LEU 569 HB2 -0.30 0.18 0.23 -0.04 1.64 1.70 2wb5B1 LEU 569 HB3 -0.52 -0.08 0.04 -0.04 1.64 1.03 2wb5B1 LEU 569 HG 0.26 0.15 0.06 -0.04 1.64 2.07 2wb5B1 LEU 569 HD13 -0.63 -0.02 -0.04 -0.04 0.93 0.20 2wb5B1 LEU 569 HD23 -0.01 -0.03 0.03 -0.04 0.89 0.84 2wb5B1 ASP 570 H 0.14 0.53 -0.13 -0.55 8.40 8.39 2wb5B1 ASP 570 HA 0.21 -0.05 0.30 -0.75 4.63 4.34 2wb5B1 ASP 570 HB2 0.09 0.17 0.16 -0.04 2.71 3.09 2wb5B1 ASP 570 HB3 0.10 -0.05 0.02 -0.04 2.70 2.72 2wb5B1 MET 571 H 0.08 0.52 -0.37 -0.55 8.47 8.15 2wb5B1 MET 571 HA 0.14 -0.04 0.44 -0.75 4.52 4.30 2wb5B1 MET 571 HB2 0.03 0.09 0.04 -0.04 2.15 2.26 2wb5B1 MET 571 HB3 0.08 0.17 0.14 -0.04 2.03 2.39 2wb5B1 MET 571 HG2 0.31 -0.03 -0.07 -0.04 2.63 2.81 2wb5B1 MET 571 HG3 -0.15 -0.01 0.05 -0.04 2.56 2.41 2wb5B1 MET 571 HE3 0.03 0.01 -0.06 -0.04 2.10 2.03 2wb5B1 ILE 572 H 0.09 0.54 -0.04 -0.55 8.25 8.30 2wb5B1 ILE 572 HA 0.06 0.04 0.46 -0.75 4.18 3.99 2wb5B1 ILE 572 HB 0.04 0.08 0.21 -0.04 1.89 2.18 2wb5B1 ILE 572 HG12 0.11 0.19 0.05 -0.04 1.49 1.79 2wb5B1 ILE 572 HG13 0.11 -0.06 0.00 -0.04 1.21 1.22 2wb5B1 ILE 572 HG23 -0.02 -0.02 -0.16 -0.04 0.93 0.69 2wb5B1 ILE 572 HD13 0.09 -0.01 -0.01 -0.04 0.88 0.91 2wb5B1 VAL 573 H 0.09 0.64 -0.05 -0.55 8.24 8.37 2wb5B1 VAL 573 HA 0.05 -0.01 0.39 -0.75 4.13 3.80 2wb5B1 VAL 573 HB 0.12 0.12 0.10 -0.04 2.12 2.42 2wb5B1 VAL 573 HG13 0.07 -0.02 -0.12 -0.04 0.97 0.85 2wb5B1 VAL 573 HG23 0.14 0.03 -0.00 -0.04 0.95 1.08 2wb5B1 ALA 574 H 0.11 0.56 -0.29 -0.55 8.40 8.22 2wb5B1 ALA 574 HA 0.07 -0.05 0.25 -0.75 4.34 3.85 2wb5B1 ALA 574 HB3 0.15 0.05 -0.00 -0.04 1.41 1.56 2wb5B1 GLN 575 H 0.07 0.47 -0.22 -0.55 8.47 8.24 2wb5B1 GLN 575 HA -0.11 -0.03 0.42 -0.75 4.36 3.88 2wb5B1 GLN 575 HB2 -0.03 0.11 0.15 -0.04 2.15 2.34 2wb5B1 GLN 575 HB3 -0.11 0.05 -0.10 -0.04 2.02 1.82 2wb5B1 GLN 575 HG2 -0.64 -0.09 -0.03 -0.04 2.40 1.59 2wb5B1 GLN 575 HG3 0.04 0.26 0.10 -0.04 2.39 2.74 2wb5B1 GLN 575 HE21 0.13 0.18 -0.01 -0.04 6.97 7.22 2wb5B1 GLN 575 HE22 0.17 0.07 -0.28 -0.04 7.69 7.61 2wb5B1 LEU 576 H 0.01 0.54 -0.01 -0.55 8.37 8.36 2wb5B1 LEU 576 HA -0.00 0.08 0.53 -0.75 4.35 4.21 2wb5B1 LEU 576 HB2 0.02 0.07 0.15 -0.04 1.64 1.84 2wb5B1 LEU 576 HB3 0.01 -0.08 0.04 -0.04 1.64 1.57 2wb5B1 LEU 576 HG -0.01 0.11 0.06 -0.04 1.64 1.76 2wb5B1 LEU 576 HD13 -0.00 -0.05 -0.05 -0.04 0.93 0.79 2wb5B1 LEU 576 HD23 -0.00 0.01 0.03 -0.04 0.89 0.88 2wb5B1 ASN 577 H 0.02 0.56 -0.19 -0.55 8.53 8.37 2wb5B1 ASN 577 HA 0.01 0.11 0.74 -0.75 4.76 4.87 2wb5B1 ASN 577 HB2 0.03 -0.03 0.06 -0.04 2.88 2.91 2wb5B1 ASN 577 HB3 0.02 -0.07 0.12 -0.04 2.79 2.82 2wb5B1 ASN 577 HD21 0.03 -0.05 -0.05 -0.04 7.03 6.92 2wb5B1 ASN 577 HD22 0.03 -0.05 -0.06 -0.04 7.74 7.62 2wb5B1 GLU 578 H -0.01 0.36 -0.68 -0.55 8.60 7.73 2wb5B1 GLU 578 HA -0.03 0.06 0.32 -0.75 4.29 3.89 2wb5B1 GLU 578 HB2 -0.00 0.11 -0.11 -0.04 2.09 2.05 2wb5B1 GLU 578 HB3 -0.01 -0.13 0.24 -0.04 1.99 2.05 2wb5B1 GLU 578 HG2 -0.02 0.11 0.06 -0.04 2.34 2.45 2wb5B1 GLU 578 HG3 -0.01 0.08 -0.14 -0.04 2.34 2.23 2wb5B1 ASP 579 H 0.02 0.67 -0.18 -0.55 8.40 8.36 2wb5B1 ASP 579 HA 0.03 0.13 0.82 -0.75 4.63 4.86 2wb5B1 ASP 579 HB2 0.03 0.15 0.00 -0.04 2.71 2.85 2wb5B1 ASP 579 HB3 0.05 -0.02 0.18 -0.04 2.70 2.87 2wb5B1 THR 580 H 0.04 0.28 0.13 -0.55 8.28 8.17 2wb5B1 THR 580 HA 0.09 0.13 0.11 -0.75 4.39 3.96 2wb5B1 THR 580 HB 0.03 0.05 0.14 -0.04 4.32 4.50 2wb5B1 THR 580 HG23 0.06 -0.01 -0.12 -0.04 1.22 1.11 2wb5B1 GLU 581 H 0.06 0.08 -0.16 -0.55 8.60 8.03 2wb5B1 GLU 581 HA 0.05 0.16 0.48 -0.75 4.29 4.23 2wb5B1 GLU 581 HB2 0.03 0.06 0.06 -0.04 2.09 2.20 2wb5B1 GLU 581 HB3 0.03 -0.00 0.08 -0.04 1.99 2.06 2wb5B1 GLU 581 HG2 0.03 -0.06 -0.10 -0.04 2.34 2.17 2wb5B1 GLU 581 HG3 0.02 0.02 -0.22 -0.04 2.34 2.12 2wb5B1 ALA 582 H 0.06 0.09 -0.16 -0.55 8.40 7.84 2wb5B1 ALA 582 HA 0.04 0.09 0.44 -0.75 4.34 4.15 2wb5B1 ALA 582 HB3 0.06 0.04 0.06 -0.04 1.41 1.52 2wb5B1 TYR 583 H 0.18 0.32 -0.35 -0.55 8.29 7.88 2wb5B1 TYR 583 HA 0.02 0.09 0.47 -0.75 4.56 4.38 2wb5B1 TYR 583 HB2 0.02 0.03 -0.06 -0.04 3.06 3.01 2wb5B1 TYR 583 HB3 0.01 0.09 0.06 -0.04 2.98 3.11 2wb5B1 TYR 583 HD2 0.01 0.09 0.03 -0.04 7.15 7.24 2wb5B1 TYR 583 HE2 0.01 0.03 -0.04 -0.04 6.85 6.82 2wb5B1 GLU 584 H 0.08 0.43 -0.07 -0.55 8.60 8.49 2wb5B1 GLU 584 HA -0.34 0.04 0.36 -0.75 4.29 3.60 2wb5B1 GLU 584 HB2 0.00 0.05 0.18 -0.04 2.09 2.28 2wb5B1 GLU 584 HB3 -0.04 -0.02 0.01 -0.04 1.99 1.90 2wb5B1 GLU 584 HG2 0.15 0.23 0.16 -0.04 2.34 2.83 2wb5B1 GLU 584 HG3 0.05 -0.04 0.05 -0.04 2.34 2.36 2wb5B1 SER 585 H -0.03 0.41 -0.35 -0.55 8.46 7.95 2wb5B1 SER 585 HA -0.04 0.03 0.43 -0.75 4.49 4.15 2wb5B1 SER 585 HB2 -0.01 -0.03 0.09 -0.04 3.95 3.96 2wb5B1 SER 585 HB3 0.00 0.14 0.16 -0.04 3.93 4.19 2wb5B1 ALA 586 H -0.05 0.48 -0.20 -0.55 8.40 8.09 2wb5B1 ALA 586 HA -0.01 0.01 0.64 -0.75 4.34 4.22 2wb5B1 ALA 586 HB3 0.01 0.08 0.04 -0.04 1.41 1.50 2wb5B1 LYS 587 H -0.22 0.61 -0.12 -0.55 8.42 8.14 2wb5B1 LYS 587 HA -0.12 0.02 0.42 -0.75 4.32 3.89 2wb5B1 LYS 587 HB2 -0.59 0.08 0.09 -0.04 1.87 1.41 2wb5B1 LYS 587 HB3 -0.32 0.10 0.16 -0.04 1.79 1.68 2wb5B1 LYS 587 HG2 -0.12 -0.07 -0.07 -0.04 1.46 1.16 2wb5B1 LYS 587 HG3 -0.16 0.03 0.04 -0.04 1.46 1.32 2wb5B1 LYS 587 HD2 -0.42 -0.02 -0.02 -0.04 1.69 1.20 2wb5B1 LYS 587 HD3 -0.13 -0.03 -0.05 -0.04 1.68 1.44 2wb5B1 LYS 587 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.93 2wb5B1 LYS 587 HE3 0.02 0.05 -0.00 -0.04 2.99 3.02 2wb5B1 GLU 588 H -0.10 0.49 -0.20 -0.55 8.60 8.24 2wb5B1 GLU 588 HA -0.05 0.02 0.38 -0.75 4.29 3.88 2wb5B1 GLU 588 HB2 -0.05 0.06 0.12 -0.04 2.09 2.18 2wb5B1 GLU 588 HB3 -0.04 0.12 0.16 -0.04 1.99 2.18 2wb5B1 GLU 588 HG2 -0.02 -0.02 -0.15 -0.04 2.34 2.10 2wb5B1 GLU 588 HG3 -0.03 -0.03 0.03 -0.04 2.34 2.27 2wb5B1 ILE 589 H -0.03 0.33 -0.23 -0.55 8.25 7.77 2wb5B1 ILE 589 HA -0.02 0.00 0.45 -0.75 4.18 3.86 2wb5B1 ILE 589 HB -0.01 0.11 0.20 -0.04 1.89 2.15 2wb5B1 ILE 589 HG12 -0.01 -0.05 0.04 -0.04 1.49 1.44 2wb5B1 ILE 589 HG13 -0.01 0.05 0.11 -0.04 1.21 1.32 2wb5B1 ILE 589 HG23 -0.00 -0.01 -0.09 -0.04 0.93 0.78 2wb5B1 ILE 589 HD13 0.00 -0.01 0.04 -0.04 0.88 0.87 2wb5B1 ALA 590 H -0.03 0.70 -0.04 -0.55 8.40 8.49 2wb5B1 ALA 590 HA -0.02 -0.04 0.46 -0.75 4.34 3.99 2wb5B1 ALA 590 HB3 -0.02 0.02 0.05 -0.04 1.41 1.41 2wb5B1 GLN 591 H -0.04 0.71 -0.15 -0.55 8.47 8.45 2wb5B1 GLN 591 HA -0.02 -0.02 0.42 -0.75 4.36 3.99 2wb5B1 GLN 591 HB2 -0.04 0.05 0.10 -0.04 2.15 2.23 2wb5B1 GLN 591 HB3 -0.03 0.09 0.11 -0.04 2.02 2.15 2wb5B1 GLN 591 HG2 -0.02 -0.01 -0.03 -0.04 2.40 2.30 2wb5B1 GLN 591 HG3 -0.02 -0.04 -0.15 -0.04 2.39 2.14 2wb5B1 GLN 591 HE21 -0.01 0.01 -0.00 -0.04 6.97 6.93 2wb5B1 GLN 591 HE22 -0.01 -0.08 0.07 -0.04 7.69 7.62 2wb5B1 ASN 592 H -0.02 0.61 -0.05 -0.55 8.53 8.53 2wb5B1 ASN 592 HA -0.01 -0.00 0.55 -0.75 4.76 4.55 2wb5B1 ASN 592 HB2 -0.01 0.08 0.19 -0.04 2.88 3.10 2wb5B1 ASN 592 HB3 -0.01 -0.07 0.02 -0.04 2.79 2.69 2wb5B1 ASN 592 HD21 -0.01 -0.06 -0.03 -0.04 7.03 6.89 2wb5B1 ASN 592 HD22 -0.01 -0.04 -0.06 -0.04 7.74 7.59 2wb5B1 LYS 593 H -0.01 0.78 0.02 -0.55 8.42 8.66 2wb5B1 LYS 593 HA -0.01 -0.03 0.45 -0.75 4.32 3.98 2wb5B1 LYS 593 HB2 -0.01 0.10 0.15 -0.04 1.87 2.07 2wb5B1 LYS 593 HB3 -0.01 0.06 0.02 -0.04 1.79 1.82 2wb5B1 LYS 593 HG2 -0.01 0.18 0.02 -0.04 1.46 1.62 2wb5B1 LYS 593 HG3 -0.01 -0.07 -0.24 -0.04 1.46 1.09 2wb5B1 LYS 593 HD2 -0.01 0.01 0.07 -0.04 1.69 1.72 2wb5B1 LYS 593 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.60 2wb5B1 LYS 593 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 2wb5B1 LYS 593 HE3 -0.00 -0.00 -0.07 -0.04 2.99 2.88 2wb5B1 LEU 594 H -0.01 0.46 -0.27 -0.55 8.37 8.00 2wb5B1 LEU 594 HA 0.00 -0.02 0.33 -0.75 4.35 3.91 2wb5B1 LEU 594 HB2 -0.00 0.02 0.09 -0.04 1.64 1.70 2wb5B1 LEU 594 HB3 -0.01 0.12 0.17 -0.04 1.64 1.89 2wb5B1 LEU 594 HG 0.00 -0.01 -0.20 -0.04 1.64 1.39 2wb5B1 LEU 594 HD13 0.01 -0.01 0.05 -0.04 0.93 0.94 2wb5B1 LEU 594 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.76 2wb5B1 ASN 595 H -0.01 0.62 -0.05 -0.55 8.53 8.54 2wb5B1 ASN 595 HA 0.00 -0.01 0.47 -0.75 4.76 4.47 2wb5B1 ASN 595 HB2 -0.00 0.07 0.19 -0.04 2.88 3.09 2wb5B1 ASN 595 HB3 -0.00 -0.06 0.01 -0.04 2.79 2.70 2wb5B1 ASN 595 HD21 -0.01 -0.05 -0.04 -0.04 7.03 6.90 2wb5B1 ASN 595 HD22 -0.01 -0.04 -0.03 -0.04 7.74 7.62 2wb5B1 THR 596 H -0.00 0.68 -0.11 -0.55 8.28 8.30 2wb5B1 THR 596 HA 0.00 -0.00 0.52 -0.75 4.39 4.16 2wb5B1 THR 596 HB -0.00 0.11 0.14 -0.04 4.32 4.53 2wb5B1 THR 596 HG23 0.00 -0.03 -0.13 -0.04 1.22 1.03 2wb5B1 ALA 597 H 0.00 0.54 -0.15 -0.55 8.40 8.25 2wb5B1 ALA 597 HA 0.00 -0.04 0.40 -0.75 4.34 3.95 2wb5B1 ALA 597 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 2wb5B1 LEU 598 H 0.00 0.65 -0.01 -0.55 8.37 8.46 2wb5B1 LEU 598 HA 0.00 0.00 0.46 -0.75 4.35 4.06 2wb5B1 LEU 598 HB2 0.00 0.05 0.14 -0.04 1.64 1.79 2wb5B1 LEU 598 HB3 0.01 -0.06 0.00 -0.04 1.64 1.54 2wb5B1 LEU 598 HG 0.01 0.16 0.04 -0.04 1.64 1.81 2wb5B1 LEU 598 HD13 0.00 -0.03 -0.05 -0.04 0.93 0.81 2wb5B1 LEU 598 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 2wb5B1 SER 599 H 0.01 0.51 -0.22 -0.55 8.46 8.21 2wb5B1 SER 599 HA 0.01 0.05 0.58 -0.75 4.49 4.38 2wb5B1 SER 599 HB2 0.01 0.10 0.11 -0.04 3.95 4.13 2wb5B1 SER 599 HB3 0.01 -0.12 0.11 -0.04 3.93 3.88 2wb5B1 SER 600 H 0.01 0.34 -0.41 -0.55 8.46 7.85 2wb5B1 SER 600 HA 0.05 -0.00 0.82 -0.75 4.49 4.60 2wb5B1 SER 600 HB2 0.00 0.26 0.12 -0.04 3.95 4.29 2wb5B1 SER 600 HB3 0.04 -0.28 0.02 -0.04 3.93 3.66 2wb5B1 PHE 601 H 0.17 0.06 0.15 -0.55 8.34 8.17 2wb5B1 PHE 601 HA -0.06 0.09 0.49 -0.75 4.62 4.38 2wb5B1 PHE 601 HB2 -0.03 0.01 0.13 -0.04 3.15 3.22 2wb5B1 PHE 601 HB3 -0.03 -0.08 0.12 -0.04 3.06 3.03 2wb5B1 PHE 601 HD2 -0.05 -0.00 -0.07 -0.04 7.28 7.12 2wb5B1 PHE 601 HE2 -0.04 0.00 -0.08 -0.04 7.38 7.22 2wb5B1 PHE 601 HZ -0.04 -0.04 -0.22 -0.04 7.32 6.98 2wb5B1 ALA 602 H 0.06 -0.04 -0.19 -0.55 8.40 7.69 2wb5B1 ALA 602 HA -0.28 0.18 0.39 -0.75 4.34 3.88 2wb5B1 ALA 602 HB3 0.02 -0.05 -0.11 -0.04 1.41 1.23 2wb5B1 VAL 603 H -0.18 0.51 0.15 -0.55 8.24 8.17 2wb5B1 VAL 603 HA -0.08 0.24 0.91 -0.75 4.13 4.44 2wb5B1 VAL 603 HB -0.29 -0.09 -0.19 -0.04 2.12 1.50 2wb5B1 VAL 603 HG13 0.13 -0.03 -0.15 -0.04 0.97 0.88 2wb5B1 VAL 603 HG23 -0.36 0.08 -0.18 -0.04 0.95 0.45 2wb5B1 ILE 604 H 0.01 0.35 0.11 -0.55 8.25 8.17 2wb5B1 ILE 604 HA 0.01 0.08 0.55 -0.75 4.18 4.07 2wb5B1 ILE 604 HB 0.01 0.12 -0.11 -0.04 1.89 1.87 2wb5B1 ILE 604 HG12 0.03 -0.01 0.03 -0.04 1.49 1.50 2wb5B1 ILE 604 HG13 -0.05 0.02 0.20 -0.04 1.21 1.33 2wb5B1 ILE 604 HG23 0.05 -0.00 -0.15 -0.04 0.93 0.78 2wb5B1 ILE 604 HD13 -0.12 0.01 -0.05 -0.04 0.88 0.68 2wb5B1 SER 605 H 0.04 0.33 0.30 -0.55 8.46 8.58 2wb5B1 SER 605 HA 0.06 0.03 0.45 -0.75 4.49 4.27 2wb5B1 SER 605 HB2 0.17 0.16 -0.08 -0.04 3.95 4.17 2wb5B1 SER 605 HB3 0.11 0.11 -0.04 -0.04 3.93 4.07 2wb5B1 GLU 606 H 0.04 0.16 -0.06 -0.55 8.60 8.19 2wb5B1 GLU 606 HA 0.05 0.17 0.33 -0.75 4.29 4.09 2wb5B1 GLU 606 HB2 0.02 -0.04 0.05 -0.04 2.09 2.08 2wb5B1 GLU 606 HB3 0.03 0.06 -0.01 -0.04 1.99 2.03 2wb5B1 GLU 606 HG2 0.09 0.09 -0.02 -0.04 2.34 2.46 2wb5B1 GLU 606 HG3 0.07 0.05 -0.07 -0.04 2.34 2.34 2wb5B1 LYS 607 H 0.02 0.07 -0.17 -0.55 8.42 7.79 2wb5B1 LYS 607 HA 0.04 0.22 0.46 -0.75 4.32 4.29 2wb5B1 LYS 607 HB2 0.01 -0.04 -0.02 -0.04 1.87 1.78 2wb5B1 LYS 607 HB3 0.03 0.07 0.14 -0.04 1.79 1.98 2wb5B1 LYS 607 HG2 -0.01 -0.07 -0.02 -0.04 1.46 1.32 2wb5B1 LYS 607 HG3 -0.01 0.02 -0.01 -0.04 1.46 1.42 2wb5B1 LYS 607 HD2 0.01 0.04 -0.01 -0.04 1.69 1.69 2wb5B1 LYS 607 HD3 0.00 0.01 -0.14 -0.04 1.68 1.51 2wb5B1 LYS 607 HE2 -0.03 -0.01 -0.06 -0.04 2.99 2.84 2wb5B1 LYS 607 HE3 -0.02 0.00 -0.04 -0.04 2.99 2.89 2wb5B1 VAL 608 H 0.08 0.25 -0.62 -0.55 8.24 7.40 2wb5B1 VAL 608 HA 0.11 0.25 0.83 -0.75 4.13 4.57 2wb5B1 VAL 608 HB 0.08 -0.12 0.11 -0.04 2.12 2.15 2wb5B1 VAL 608 HG13 0.00 0.02 -0.09 -0.04 0.97 0.87 2wb5B1 VAL 608 HG23 -0.02 0.01 -0.33 -0.04 0.95 0.57 2wb5B1 ALA 609 H 0.19 0.16 0.15 -0.55 8.40 8.35 2wb5B1 ALA 609 HA 0.12 0.06 0.24 -0.75 4.34 4.01 2wb5B1 ALA 609 HB3 0.08 0.03 0.04 -0.04 1.41 1.51 2wb5B1 GLN 610 H 0.10 0.30 -0.14 -0.55 8.47 8.18 2wb5B1 GLN 610 HA 0.06 0.13 0.66 -0.75 4.36 4.45 2wb5B1 GLN 610 HB2 0.05 0.06 0.05 -0.04 2.15 2.26 2wb5B1 GLN 610 HB3 0.06 0.08 0.20 -0.04 2.02 2.32 2wb5B1 GLN 610 HG2 0.04 -0.02 -0.16 -0.04 2.40 2.22 2wb5B1 GLN 610 HG3 0.03 -0.00 0.04 -0.04 2.39 2.41 2wb5B1 GLN 610 HE21 0.02 0.03 -0.03 -0.04 6.97 6.94 2wb5B1 GLN 610 HE22 0.02 0.00 -0.03 -0.04 7.69 7.64 2wb5B1 SER 611 H 0.10 0.09 -0.19 -0.55 8.46 7.93 2wb5B1 SER 611 HA 0.07 0.05 0.47 -0.75 4.49 4.32 2wb5B1 SER 611 HB2 0.08 0.18 0.19 -0.04 3.95 4.35 2wb5B1 SER 611 HB3 0.14 0.09 -0.25 -0.04 3.93 3.87 2wb5B1 PHE 612 H 0.30 0.74 -0.19 -0.55 8.34 8.63 2wb5B1 PHE 612 HA 0.31 -0.00 0.34 -0.75 4.62 4.51 2wb5B1 PHE 612 HB2 0.15 0.09 0.04 -0.04 3.15 3.38 2wb5B1 PHE 612 HB3 0.06 0.09 -0.03 -0.04 3.06 3.13 2wb5B1 PHE 612 HD2 0.10 0.01 -0.04 -0.04 7.28 7.31 2wb5B1 PHE 612 HE2 -0.28 0.05 -0.01 -0.04 7.38 7.10 2wb5B1 PHE 612 HZ -0.19 -0.01 -0.05 -0.04 7.32 7.02 2wb5B1 ILE 613 H 0.15 0.32 -0.49 -0.55 8.25 7.68 2wb5B1 ILE 613 HA -0.04 0.02 0.32 -0.75 4.18 3.73 2wb5B1 ILE 613 HB 0.03 0.12 0.09 -0.04 1.89 2.08 2wb5B1 ILE 613 HG12 0.03 -0.03 -0.30 -0.04 1.49 1.15 2wb5B1 ILE 613 HG13 0.08 0.19 0.07 -0.04 1.21 1.52 2wb5B1 ILE 613 HG23 -0.01 0.01 -0.09 -0.04 0.93 0.79 2wb5B1 ILE 613 HD13 0.00 0.01 0.03 -0.04 0.88 0.88 2wb5B1 GLN 614 H 0.02 0.32 -0.12 -0.55 8.47 8.15 2wb5B1 GLN 614 HA -0.03 0.03 0.42 -0.75 4.36 4.01 2wb5B1 GLN 614 HB2 -0.00 0.06 0.15 -0.04 2.15 2.31 2wb5B1 GLN 614 HB3 -0.03 -0.03 0.01 -0.04 2.02 1.94 2wb5B1 GLN 614 HG2 -0.01 -0.02 0.01 -0.04 2.40 2.33 2wb5B1 GLN 614 HG3 0.01 0.09 0.09 -0.04 2.39 2.53 2wb5B1 GLN 614 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.89 2wb5B1 GLN 614 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.62 2wb5B1 GLU 615 H -0.02 0.80 -0.10 -0.55 8.60 8.74 2wb5B1 GLU 615 HA -0.24 -0.00 0.36 -0.75 4.29 3.65 2wb5B1 GLU 615 HB2 0.06 0.11 0.11 -0.04 2.09 2.34 2wb5B1 GLU 615 HB3 -0.63 -0.05 -0.03 -0.04 1.99 1.24 2wb5B1 GLU 615 HG2 -0.11 -0.04 -0.03 -0.04 2.34 2.12 2wb5B1 GLU 615 HG3 -0.01 0.03 -0.02 -0.04 2.34 2.30 2wb5B1 ALA 616 H -0.17 0.57 -0.20 -0.55 8.40 8.05 2wb5B1 ALA 616 HA -0.29 -0.01 0.32 -0.75 4.34 3.61 2wb5B1 ALA 616 HB3 -0.07 0.01 0.09 -0.04 1.41 1.39 2wb5B1 LEU 617 H -0.08 0.59 -0.07 -0.55 8.37 8.26 2wb5B1 LEU 617 HA 0.01 -0.00 0.49 -0.75 4.35 4.09 2wb5B1 LEU 617 HB2 -0.04 0.09 0.11 -0.04 1.64 1.76 2wb5B1 LEU 617 HB3 -0.02 -0.07 0.03 -0.04 1.64 1.54 2wb5B1 LEU 617 HG -0.03 0.03 0.06 -0.04 1.64 1.66 2wb5B1 LEU 617 HD13 -0.02 -0.02 -0.14 -0.04 0.93 0.71 2wb5B1 LEU 617 HD23 -0.03 -0.02 0.03 -0.04 0.89 0.83 2wb5B1 SER 618 H -0.13 0.40 -0.48 -0.55 8.46 7.71 2wb5B1 SER 618 HA -0.06 0.05 0.57 -0.75 4.49 4.30 2wb5B1 SER 618 HB2 -0.19 0.11 0.05 -0.04 3.95 3.89 2wb5B1 SER 618 HB3 -0.13 -0.11 0.06 -0.04 3.93 3.71 2wb5B1 PHE 619 H -0.08 0.33 -0.20 -0.55 8.34 7.84 2wb5B1 PHE 619 HA -0.21 0.02 0.68 -0.75 4.62 4.36 2wb5B1 PHE 619 HB2 -0.70 0.09 0.10 -0.04 3.15 2.60 2wb5B1 PHE 619 HB3 -0.21 0.02 0.16 -0.04 3.06 2.99 2wb5B1 PHE 619 HD2 -0.56 -0.00 -0.31 -0.04 7.28 6.36 2wb5B1 PHE 619 HE2 0.19 0.02 -0.05 -0.04 7.38 7.51 2wb5B1 PHE 619 HZ 0.12 -0.03 -0.19 -0.04 7.32 7.18 2wb5B1 ASP 620 H -0.01 0.18 0.13 -0.55 8.40 8.15 2wb5B1 ASP 620 HA 0.07 0.12 0.67 -0.75 4.63 4.74 2wb5B1 ASP 620 HB2 -0.00 0.10 0.05 -0.04 2.71 2.82 2wb5B1 ASP 620 HB3 0.00 -0.00 0.19 -0.04 2.70 2.85 2wb5B1 LEU 621 H 0.04 0.26 0.16 -0.55 8.37 8.28 2wb5B1 LEU 621 HA 0.10 0.25 0.87 -0.75 4.35 4.82 2wb5B1 LEU 621 HB2 -0.02 0.02 0.06 -0.04 1.64 1.66 2wb5B1 LEU 621 HB3 -0.01 0.01 0.10 -0.04 1.64 1.69 2wb5B1 LEU 621 HG 0.13 -0.02 -0.41 -0.04 1.64 1.30 2wb5B1 LEU 621 HD13 -0.30 -0.00 -0.03 -0.04 0.93 0.55 2wb5B1 LEU 621 HD23 0.07 0.01 -0.03 -0.04 0.89 0.90 2wb5B1 THR 622 H -0.04 0.07 -0.14 -0.55 8.28 7.62 2wb5B1 THR 622 HA -0.10 0.22 0.63 -0.75 4.39 4.39 2wb5B1 THR 622 HB -0.10 0.01 0.14 -0.04 4.32 4.33 2wb5B1 THR 622 HG23 -0.32 -0.01 -0.01 -0.04 1.22 0.84 2wb5B1 LEU 623 H 0.00 0.10 -0.64 -0.55 8.37 7.29 2wb5B1 LEU 623 HA -0.01 0.05 0.41 -0.75 4.35 4.04 2wb5B1 LEU 623 HB2 0.02 0.06 0.10 -0.04 1.64 1.79 2wb5B1 LEU 623 HB3 0.00 0.00 -0.02 -0.04 1.64 1.58 2wb5B1 LEU 623 HG 0.01 0.01 -0.08 -0.04 1.64 1.54 2wb5B1 LEU 623 HD13 -0.01 0.00 0.02 -0.04 0.93 0.91 2wb5B1 LEU 623 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.72 2wb5B1 ILE 624 H -0.01 0.31 0.13 -0.55 8.25 8.13 2wb5B1 ILE 624 HA 0.00 0.21 0.59 -0.75 4.18 4.23 2wb5B1 ILE 624 HB -0.01 0.09 -0.39 -0.04 1.89 1.54 2wb5B1 ILE 624 HG12 -0.01 -0.02 -0.00 -0.04 1.49 1.42 2wb5B1 ILE 624 HG13 -0.00 -0.05 0.04 -0.04 1.21 1.16 2wb5B1 ILE 624 HG23 -0.01 0.02 0.04 -0.04 0.93 0.94 2wb5B1 ILE 624 HD13 0.00 0.02 -0.00 -0.04 0.88 0.86