============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. HIS 4 0.900 -24.791 28.761 33.873 -99.200 -91.000 TYR 8 0.840 -12.569 23.613 47.337 -99.200 -91.000 TYR 11 0.840 -10.303 16.997 50.868 -99.200 -91.000 PHE 33 1.000 21.000 -1.489 42.708 -99.200 -91.000 TYR 45 0.840 7.201 -11.323 45.055 -99.200 -91.000 PHE 55 1.000 12.938 0.732 40.490 -99.200 -91.000 HIS 61 0.900 9.263 -11.935 39.971 -99.200 -91.000 TRP 80 1.040 18.345 5.599 44.030 -99.200 -91.000 TRP6 80 1.020 17.084 4.078 42.760 -99.200 -91.000 PHE 81 1.000 11.928 5.273 42.310 -99.200 -91.000 PHE 85 1.000 15.185 4.855 36.893 -99.200 -91.000 TYR 87 0.840 10.988 10.930 36.439 -99.200 -91.000 TYR 114 0.840 -6.498 22.602 50.190 -99.200 -91.000 PHE 117 1.000 -0.034 16.393 51.611 -99.200 -91.000 PHE 126 1.000 -3.473 21.243 39.830 -99.200 -91.000 TYR 132 0.840 -3.559 25.544 46.638 -99.200 -91.000 PHE 142 1.000 -10.535 31.947 46.025 -99.200 -91.000 TYR 149 0.840 6.191 27.686 43.626 -99.200 -91.000 PHE 161 1.000 10.451 3.030 36.754 -99.200 -91.000 PHE 163 1.000 7.446 -4.500 31.361 -99.200 -91.000 PHE 169 1.000 17.436 -7.155 32.085 -99.200 -91.000 PHE 184 1.000 8.097 -2.650 39.219 -99.200 -91.000 PHE 190 1.000 6.075 9.588 49.947 -99.200 -91.000 PHE 205 1.000 -9.278 32.563 56.217 -99.200 -91.000 PHE 218 1.000 -15.449 18.279 49.545 -99.200 -91.000 TYR 221 0.840 -13.272 11.740 51.242 -99.200 -91.000 TYR 228 0.840 -2.494 9.081 58.952 -99.200 -91.000 TYR 236 0.840 -6.740 14.712 63.456 -99.200 -91.000 TYR 237 0.840 -5.310 13.105 58.926 -99.200 -91.000 PHE 248 1.000 -16.368 23.860 50.318 -99.200 -91.000 HIS 256 0.900 -20.009 13.205 41.966 -99.200 -91.000 PHE 259 1.000 -16.170 4.344 47.749 -99.200 -91.000 PHE 278 1.000 -22.845 15.469 57.308 -99.200 -91.000 TYR 298 0.840 -27.516 -5.274 51.617 -99.200 -91.000 PHE 306 1.000 -14.715 -10.065 41.123 -99.200 -91.000 TYR 308 0.840 -22.760 -15.175 37.497 -99.200 -91.000 PHE 326 1.000 -25.503 8.290 47.849 -99.200 -91.000 HIS 332 0.900 -17.875 6.136 36.852 -99.200 -91.000 TYR 335 0.840 -19.736 -3.243 26.693 -99.200 -91.000 TYR 336 0.840 -24.957 -0.550 32.785 -99.200 -91.000 TYR 338 0.840 -27.270 11.081 37.003 -99.200 -91.000 HIS 341 0.900 -33.456 9.570 47.892 -99.200 -91.000 PHE 357 1.000 -21.310 18.305 29.263 -99.200 -91.000 TYR 377 0.840 -19.883 17.866 25.071 -99.200 -91.000 PHE 385 1.000 -25.041 7.705 22.610 -99.200 -91.000 TYR 391 0.840 -28.278 -8.338 25.566 -99.200 -91.000 PHE 396 1.000 -33.617 1.165 32.414 -99.200 -91.000 TYR 407 0.840 -34.838 4.187 45.915 -99.200 -91.000 PHE 435 1.000 -21.846 17.824 41.429 -99.200 -91.000 TYR 438 0.840 -28.062 16.380 40.157 -99.200 -91.000 PHE 441 1.000 -30.198 19.490 32.359 -99.200 -91.000 HIS 445 0.900 -36.555 21.269 37.278 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u2xA1 ILE 24 HA -0.08 -0.02 0.18 -0.75 4.18 3.51 1u2xA1 ILE 24 HB -0.01 -0.03 0.06 -0.04 1.89 1.87 1u2xA1 ILE 24 HG12 0.10 -0.01 0.02 -0.04 1.49 1.56 1u2xA1 ILE 24 HG13 -0.05 -0.04 0.04 -0.04 1.21 1.11 1u2xA1 ILE 24 HG23 -0.03 0.01 -0.33 -0.04 0.93 0.54 1u2xA1 ILE 24 HD13 0.02 0.04 0.07 -0.04 0.88 0.96 1u2xA1 PRO 25 HA -0.01 0.09 0.64 -0.51 4.44 4.65 1u2xA1 PRO 25 HB2 -0.39 -0.01 0.18 -0.04 2.28 2.01 1u2xA1 PRO 25 HB3 -0.23 0.03 0.09 -0.04 2.02 1.88 1u2xA1 PRO 25 HG2 -0.35 0.02 -0.01 -0.04 2.03 1.65 1u2xA1 PRO 25 HG3 -0.46 0.01 -0.04 -0.04 2.03 1.49 1u2xA1 PRO 25 HD2 -0.31 0.09 0.05 -0.04 3.68 3.48 1u2xA1 PRO 25 HD3 -0.48 0.12 0.10 -0.04 3.65 3.36 1u2xA1 GLU 26 H 0.03 0.48 0.18 -0.55 8.60 8.74 1u2xA1 GLU 26 HA -0.05 0.06 0.09 -0.75 4.29 3.63 1u2xA1 GLU 26 HB2 0.00 0.17 0.08 -0.04 2.09 2.30 1u2xA1 GLU 26 HB3 0.00 0.07 0.04 -0.04 1.99 2.07 1u2xA1 GLU 26 HG2 0.02 -0.01 0.04 -0.04 2.34 2.35 1u2xA1 GLU 26 HG3 0.08 -0.12 0.06 -0.04 2.34 2.32 1u2xA1 HIS 27 H 0.22 0.03 -0.26 -0.55 8.41 7.86 1u2xA1 HIS 27 HA -0.04 0.14 0.62 -0.75 4.63 4.59 1u2xA1 HIS 27 HB2 -0.05 0.03 0.10 -0.04 3.26 3.30 1u2xA1 HIS 27 HB3 -0.05 -0.03 0.08 -0.04 3.20 3.16 1u2xA1 HIS 27 HD2 -0.07 0.03 -0.11 -0.04 6.97 6.77 1u2xA1 HIS 27 HE1 -0.13 -0.02 -0.00 -0.04 7.75 7.55 1u2xA1 LEU 28 H -0.37 0.33 -0.21 -0.55 8.37 7.58 1u2xA1 LEU 28 HA -0.20 0.11 0.55 -0.75 4.35 4.06 1u2xA1 LEU 28 HB2 -0.27 0.06 0.09 -0.04 1.64 1.49 1u2xA1 LEU 28 HB3 -0.22 -0.03 0.08 -0.04 1.64 1.43 1u2xA1 LEU 28 HG -0.81 -0.06 -0.01 -0.04 1.64 0.72 1u2xA1 LEU 28 HD13 -0.34 -0.03 0.04 -0.04 0.93 0.56 1u2xA1 LEU 28 HD23 -0.26 0.02 -0.08 -0.04 0.89 0.53 1u2xA1 SER 29 H -0.08 0.14 0.27 -0.55 8.46 8.24 1u2xA1 SER 29 HA -0.04 0.28 0.96 -0.75 4.49 4.93 1u2xA1 SER 29 HB2 -0.02 -0.08 0.26 -0.04 3.95 4.06 1u2xA1 SER 29 HB3 -0.03 0.05 0.08 -0.04 3.93 4.00 1u2xA1 ILE 30 H 0.01 0.64 0.32 -0.55 8.25 8.67 1u2xA1 ILE 30 HA 0.07 0.28 1.00 -0.75 4.18 4.77 1u2xA1 ILE 30 HB 0.03 0.00 0.06 -0.04 1.89 1.94 1u2xA1 ILE 30 HG12 -0.04 -0.04 -0.40 -0.04 1.49 0.97 1u2xA1 ILE 30 HG13 0.01 -0.02 -0.15 -0.04 1.21 1.00 1u2xA1 ILE 30 HG23 0.09 -0.03 -0.31 -0.04 0.93 0.64 1u2xA1 ILE 30 HD13 -0.01 0.03 -0.14 -0.04 0.88 0.72 1u2xA1 TYR 31 H 0.18 0.52 0.42 -0.55 8.29 8.85 1u2xA1 TYR 31 HA 0.04 0.30 0.93 -0.75 4.56 5.07 1u2xA1 TYR 31 HB2 0.12 0.06 0.00 -0.04 3.06 3.20 1u2xA1 TYR 31 HB3 -0.06 -0.06 0.18 -0.04 2.98 3.00 1u2xA1 TYR 31 HD2 0.03 -0.04 -0.20 -0.04 7.15 6.89 1u2xA1 TYR 31 HE2 -0.02 -0.05 -0.19 -0.04 6.85 6.54 1u2xA1 THR 32 H -0.33 0.64 0.42 -0.55 8.28 8.45 1u2xA1 THR 32 HA -0.01 0.26 1.05 -0.75 4.39 4.93 1u2xA1 THR 32 HB -0.01 -0.07 0.12 -0.04 4.32 4.32 1u2xA1 THR 32 HG23 0.02 0.01 -0.23 -0.04 1.22 0.97 1u2xA1 ALA 33 H -0.02 0.73 0.48 -0.55 8.40 9.05 1u2xA1 ALA 33 HA -0.21 0.30 0.57 -0.75 4.34 4.25 1u2xA1 ALA 33 HB3 -0.75 0.00 0.01 -0.04 1.41 0.63 1u2xA1 TYR 34 H 0.07 0.26 0.35 -0.55 8.29 8.42 1u2xA1 TYR 34 HA -0.05 0.35 0.49 -0.75 4.56 4.59 1u2xA1 TYR 34 HB2 -0.20 0.02 0.08 -0.04 3.06 2.91 1u2xA1 TYR 34 HB3 -0.13 0.01 0.12 -0.04 2.98 2.94 1u2xA1 TYR 34 HD2 -0.19 0.13 -0.17 -0.04 7.15 6.87 1u2xA1 TYR 34 HE2 -0.38 -0.02 -0.22 -0.04 6.85 6.19 1u2xA1 ASN 35 H 0.01 -0.00 0.08 -0.55 8.53 8.07 1u2xA1 ASN 35 HA 0.00 0.27 0.68 -0.75 4.76 4.96 1u2xA1 ASN 35 HB2 -0.02 0.03 -0.00 -0.04 2.88 2.85 1u2xA1 ASN 35 HB3 -0.03 0.11 0.08 -0.04 2.79 2.91 1u2xA1 ASN 35 HD21 -0.02 0.03 0.04 -0.04 7.03 7.04 1u2xA1 ASN 35 HD22 -0.03 0.14 0.05 -0.04 7.74 7.85 1u2xA1 ALA 36 H 0.02 0.43 0.31 -0.55 8.40 8.61 1u2xA1 ALA 36 HA -0.02 0.19 0.75 -0.75 4.34 4.50 1u2xA1 ALA 36 HB3 0.13 0.03 -0.03 -0.04 1.41 1.51 1u2xA1 ASN 37 H -0.08 0.65 0.27 -0.55 8.53 8.83 1u2xA1 ASN 37 HA -0.01 0.16 0.70 -0.75 4.76 4.85 1u2xA1 ASN 37 HB2 -0.05 0.15 0.03 -0.04 2.88 2.97 1u2xA1 ASN 37 HB3 -0.03 0.01 -0.27 -0.04 2.79 2.47 1u2xA1 ASN 37 HD21 -0.06 -0.15 -0.27 -0.04 7.03 6.51 1u2xA1 ASN 37 HD22 -0.04 -0.01 -0.34 -0.04 7.74 7.30 1u2xA1 ILE 38 H -0.06 0.59 0.37 -0.55 8.25 8.60 1u2xA1 ILE 38 HA -0.12 0.25 0.90 -0.75 4.18 4.46 1u2xA1 ILE 38 HB -0.11 -0.06 0.12 -0.04 1.89 1.80 1u2xA1 ILE 38 HG12 -0.09 0.13 -0.12 -0.04 1.49 1.37 1u2xA1 ILE 38 HG13 -0.06 -0.09 -0.12 -0.04 1.21 0.91 1u2xA1 ILE 38 HG23 -0.17 0.00 -0.21 -0.04 0.93 0.50 1u2xA1 ILE 38 HD13 -0.07 -0.03 -0.29 -0.04 0.88 0.45 1u2xA1 ASP 39 H -0.13 0.86 0.31 -0.55 8.40 8.90 1u2xA1 ASP 39 HA -0.14 0.16 1.01 -0.75 4.63 4.91 1u2xA1 ASP 39 HB2 -0.11 0.08 0.03 -0.04 2.71 2.67 1u2xA1 ASP 39 HB3 -0.11 0.00 -0.08 -0.04 2.70 2.48 1u2xA1 ALA 40 H -0.20 0.75 0.37 -0.55 8.40 8.77 1u2xA1 ALA 40 HA -0.20 0.33 1.09 -0.75 4.34 4.81 1u2xA1 ALA 40 HB3 -0.60 -0.01 -0.03 -0.04 1.41 0.73 1u2xA1 ILE 41 H -0.07 0.64 0.39 -0.55 8.25 8.66 1u2xA1 ILE 41 HA -0.16 0.30 1.13 -0.75 4.18 4.69 1u2xA1 ILE 41 HB -0.05 -0.02 0.16 -0.04 1.89 1.94 1u2xA1 ILE 41 HG12 -0.09 0.02 -0.05 -0.04 1.49 1.32 1u2xA1 ILE 41 HG13 -0.09 -0.05 -0.29 -0.04 1.21 0.74 1u2xA1 ILE 41 HG23 -0.05 -0.02 -0.20 -0.04 0.93 0.63 1u2xA1 ILE 41 HD13 -0.06 0.01 -0.08 -0.04 0.88 0.71 1u2xA1 VAL 42 H -0.27 0.79 0.45 -0.55 8.24 8.67 1u2xA1 VAL 42 HA -0.06 0.07 0.99 -0.75 4.13 4.37 1u2xA1 VAL 42 HB -0.67 -0.02 0.11 -0.04 2.12 1.50 1u2xA1 VAL 42 HG13 0.01 0.01 -0.23 -0.04 0.97 0.72 1u2xA1 VAL 42 HG23 -0.40 0.04 -0.21 -0.04 0.95 0.34 1u2xA1 LYS 43 H 0.01 0.17 0.18 -0.55 8.42 8.23 1u2xA1 LYS 43 HA 0.06 0.20 0.94 -0.75 4.32 4.77 1u2xA1 LYS 43 HB2 0.04 -0.04 0.20 -0.04 1.87 2.03 1u2xA1 LYS 43 HB3 0.04 0.04 0.04 -0.04 1.79 1.87 1u2xA1 LYS 43 HG2 0.01 -0.09 -0.01 -0.04 1.46 1.33 1u2xA1 LYS 43 HG3 0.01 0.03 0.05 -0.04 1.46 1.51 1u2xA1 LYS 43 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1u2xA1 LYS 43 HD3 0.01 0.01 -0.02 -0.04 1.68 1.63 1u2xA1 LYS 43 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.86 1u2xA1 LYS 43 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1u2xA1 LEU 44 H 0.15 0.66 0.23 -0.55 8.37 8.86 1u2xA1 LEU 44 HA 0.13 0.03 0.74 -0.75 4.35 4.49 1u2xA1 LEU 44 HB2 0.20 0.23 0.22 -0.04 1.64 2.25 1u2xA1 LEU 44 HB3 0.09 -0.02 0.13 -0.04 1.64 1.80 1u2xA1 LEU 44 HG 0.01 -0.02 -0.08 -0.04 1.64 1.51 1u2xA1 LEU 44 HD13 0.22 -0.02 -0.15 -0.04 0.93 0.94 1u2xA1 LEU 44 HD23 0.24 0.00 -0.22 -0.04 0.89 0.87 1u2xA1 ASN 45 H 0.08 0.27 -0.05 -0.55 8.53 8.28 1u2xA1 ASN 45 HA 0.07 0.24 0.77 -0.75 4.76 5.08 1u2xA1 ASN 45 HB2 0.05 -0.09 0.22 -0.04 2.88 3.02 1u2xA1 ASN 45 HB3 0.05 0.10 0.09 -0.04 2.79 2.98 1u2xA1 ASN 45 HD21 0.04 0.03 0.06 -0.04 7.03 7.11 1u2xA1 ASN 45 HD22 0.04 0.07 0.06 -0.04 7.74 7.87 1u2xA1 GLN 46 H 0.05 0.17 0.17 -0.55 8.47 8.31 1u2xA1 GLN 46 HA 0.07 0.16 0.37 -0.75 4.36 4.21 1u2xA1 GLN 46 HB2 0.06 0.03 0.20 -0.04 2.15 2.39 1u2xA1 GLN 46 HB3 0.05 -0.04 0.13 -0.04 2.02 2.12 1u2xA1 GLN 46 HG2 0.07 -0.08 0.01 -0.04 2.40 2.36 1u2xA1 GLN 46 HG3 0.10 0.29 0.19 -0.04 2.39 2.93 1u2xA1 GLN 46 HE21 0.04 -0.02 0.01 -0.04 6.97 6.96 1u2xA1 GLN 46 HE22 0.06 -0.01 0.03 -0.04 7.69 7.73 1u2xA1 GLU 47 H 0.04 0.09 -0.00 -0.55 8.60 8.18 1u2xA1 GLU 47 HA 0.03 0.10 0.36 -0.75 4.29 4.02 1u2xA1 GLU 47 HB2 0.02 0.01 0.13 -0.04 2.09 2.21 1u2xA1 GLU 47 HB3 0.02 -0.01 0.09 -0.04 1.99 2.05 1u2xA1 GLU 47 HG2 0.01 0.04 -0.08 -0.04 2.34 2.27 1u2xA1 GLU 47 HG3 0.01 0.00 0.06 -0.04 2.34 2.38 1u2xA1 THR 48 H 0.05 0.01 -0.24 -0.55 8.28 7.54 1u2xA1 THR 48 HA 0.04 0.10 0.38 -0.75 4.39 4.16 1u2xA1 THR 48 HB 0.10 0.02 0.13 -0.04 4.32 4.53 1u2xA1 THR 48 HG23 0.28 0.03 -0.05 -0.04 1.22 1.44 1u2xA1 ILE 49 H 0.02 0.50 -0.16 -0.55 8.25 8.05 1u2xA1 ILE 49 HA -0.04 0.06 0.38 -0.75 4.18 3.83 1u2xA1 ILE 49 HB -0.17 -0.00 -0.02 -0.04 1.89 1.66 1u2xA1 ILE 49 HG12 -1.24 0.04 -0.14 -0.04 1.49 0.10 1u2xA1 ILE 49 HG13 -0.58 -0.02 -0.39 -0.04 1.21 0.18 1u2xA1 ILE 49 HG23 -0.06 0.18 0.01 -0.04 0.93 1.02 1u2xA1 ILE 49 HD13 -0.62 -0.01 -0.05 -0.04 0.88 0.15 1u2xA1 GLN 50 H 0.01 0.57 -0.06 -0.55 8.47 8.44 1u2xA1 GLN 50 HA 0.04 0.02 0.45 -0.75 4.36 4.11 1u2xA1 GLN 50 HB2 0.08 0.05 0.20 -0.04 2.15 2.43 1u2xA1 GLN 50 HB3 0.04 0.04 0.15 -0.04 2.02 2.21 1u2xA1 GLN 50 HG2 0.06 -0.01 0.04 -0.04 2.40 2.45 1u2xA1 GLN 50 HG3 0.05 -0.01 0.01 -0.04 2.39 2.40 1u2xA1 GLN 50 HE21 0.14 0.54 0.25 -0.04 6.97 7.86 1u2xA1 GLN 50 HE22 0.08 -0.06 0.11 -0.04 7.69 7.78 1u2xA1 ASN 51 H 0.01 0.62 -0.05 -0.55 8.53 8.56 1u2xA1 ASN 51 HA 0.00 -0.00 0.34 -0.75 4.76 4.35 1u2xA1 ASN 51 HB2 -0.02 0.10 0.13 -0.04 2.88 3.06 1u2xA1 ASN 51 HB3 -0.04 -0.01 -0.03 -0.04 2.79 2.67 1u2xA1 ASN 51 HD21 -0.01 -0.08 -0.02 -0.04 7.03 6.88 1u2xA1 ASN 51 HD22 -0.02 -0.01 -0.08 -0.04 7.74 7.60 1u2xA1 LEU 52 H 0.02 0.41 -0.31 -0.55 8.37 7.94 1u2xA1 LEU 52 HA 0.09 0.02 0.50 -0.75 4.35 4.21 1u2xA1 LEU 52 HB2 0.09 0.04 0.08 -0.04 1.64 1.82 1u2xA1 LEU 52 HB3 0.05 0.15 0.16 -0.04 1.64 1.96 1u2xA1 LEU 52 HG 0.24 -0.04 -0.29 -0.04 1.64 1.50 1u2xA1 LEU 52 HD13 0.49 -0.02 -0.04 -0.04 0.93 1.32 1u2xA1 LEU 52 HD23 0.02 -0.02 -0.09 -0.04 0.89 0.77 1u2xA1 ILE 53 H 0.03 0.58 -0.04 -0.55 8.25 8.27 1u2xA1 ILE 53 HA 0.15 -0.04 0.36 -0.75 4.18 3.90 1u2xA1 ILE 53 HB 0.06 0.10 0.21 -0.04 1.89 2.22 1u2xA1 ILE 53 HG12 -0.17 0.29 0.03 -0.04 1.49 1.60 1u2xA1 ILE 53 HG13 -0.01 -0.04 -0.07 -0.04 1.21 1.05 1u2xA1 ILE 53 HG23 0.10 -0.00 -0.05 -0.04 0.93 0.94 1u2xA1 ILE 53 HD13 -0.13 -0.04 -0.08 -0.04 0.88 0.59 1u2xA1 ASN 54 H 0.07 0.60 -0.20 -0.55 8.53 8.45 1u2xA1 ASN 54 HA 0.05 -0.03 0.30 -0.75 4.76 4.33 1u2xA1 ASN 54 HB2 0.02 0.16 0.15 -0.04 2.88 3.17 1u2xA1 ASN 54 HB3 0.01 -0.07 0.02 -0.04 2.79 2.71 1u2xA1 ASN 54 HD21 0.03 -0.08 -0.05 -0.04 7.03 6.88 1u2xA1 ASN 54 HD22 0.02 -0.03 -0.09 -0.04 7.74 7.60 1u2xA1 ALA 55 H 0.06 0.33 -0.63 -0.55 8.40 7.62 1u2xA1 ALA 55 HA -0.13 0.01 0.29 -0.75 4.34 3.75 1u2xA1 ALA 55 HB3 -0.30 0.01 0.09 -0.04 1.41 1.16 1u2xA1 PHE 56 H 0.21 0.64 -0.29 -0.55 8.34 8.35 1u2xA1 PHE 56 HA 0.00 0.07 0.78 -0.75 4.62 4.71 1u2xA1 PHE 56 HB2 -0.00 0.11 -0.03 -0.04 3.15 3.18 1u2xA1 PHE 56 HB3 -0.01 -0.11 -0.04 -0.04 3.06 2.85 1u2xA1 PHE 56 HD2 -0.00 0.10 0.01 -0.04 7.28 7.35 1u2xA1 PHE 56 HE2 0.03 -0.03 -0.10 -0.04 7.38 7.25 1u2xA1 PHE 56 HZ 0.09 -0.05 -0.12 -0.04 7.32 7.20 1u2xA1 ASP 57 H 0.11 0.08 0.15 -0.55 8.40 8.19 1u2xA1 ASP 57 HA 0.05 0.22 0.69 -0.75 4.63 4.84 1u2xA1 ASP 57 HB2 0.03 0.11 0.15 -0.04 2.71 2.97 1u2xA1 ASP 57 HB3 0.05 -0.07 0.21 -0.04 2.70 2.86 1u2xA1 PRO 58 HA 0.04 0.11 0.38 -0.51 4.44 4.46 1u2xA1 PRO 58 HB2 0.02 -0.05 0.04 -0.04 2.28 2.26 1u2xA1 PRO 58 HB3 0.03 0.07 -0.11 -0.04 2.02 1.97 1u2xA1 PRO 58 HG2 0.03 0.02 0.10 -0.04 2.03 2.13 1u2xA1 PRO 58 HG3 0.04 0.11 0.08 -0.04 2.03 2.22 1u2xA1 PRO 58 HD2 0.03 0.02 0.26 -0.04 3.68 3.95 1u2xA1 PRO 58 HD3 0.05 0.52 0.38 -0.04 3.65 4.56 1u2xA1 ASP 59 H 0.02 0.15 -0.08 -0.55 8.40 7.95 1u2xA1 ASP 59 HA 0.01 0.12 0.65 -0.75 4.63 4.65 1u2xA1 ASP 59 HB2 0.01 0.00 -0.02 -0.04 2.71 2.66 1u2xA1 ASP 59 HB3 0.00 0.05 0.03 -0.04 2.70 2.74 1u2xA1 GLU 60 H 0.02 0.08 -0.27 -0.55 8.60 7.89 1u2xA1 GLU 60 HA 0.01 0.06 0.60 -0.75 4.29 4.21 1u2xA1 GLU 60 HB2 0.03 -0.05 0.13 -0.04 2.09 2.15 1u2xA1 GLU 60 HB3 0.06 0.20 0.17 -0.04 1.99 2.38 1u2xA1 GLU 60 HG2 0.05 -0.01 0.04 -0.04 2.34 2.38 1u2xA1 GLU 60 HG3 0.02 -0.01 -0.06 -0.04 2.34 2.25 1u2xA1 VAL 61 H 0.02 0.51 -0.14 -0.55 8.24 8.08 1u2xA1 VAL 61 HA -0.08 0.01 0.33 -0.75 4.13 3.64 1u2xA1 VAL 61 HB -0.01 0.16 0.15 -0.04 2.12 2.38 1u2xA1 VAL 61 HG13 -0.08 -0.00 -0.18 -0.04 0.97 0.66 1u2xA1 VAL 61 HG23 -0.06 0.03 -0.11 -0.04 0.95 0.78 1u2xA1 LYS 62 H -0.00 0.56 0.02 -0.55 8.42 8.44 1u2xA1 LYS 62 HA -0.00 0.04 0.42 -0.75 4.32 4.02 1u2xA1 LYS 62 HB2 0.00 -0.03 0.21 -0.04 1.87 2.01 1u2xA1 LYS 62 HB3 0.00 -0.00 -0.02 -0.04 1.79 1.73 1u2xA1 LYS 62 HG2 0.00 0.01 0.04 -0.04 1.46 1.47 1u2xA1 LYS 62 HG3 0.00 0.03 0.07 -0.04 1.46 1.53 1u2xA1 LYS 62 HD2 0.00 -0.09 -0.07 -0.04 1.69 1.50 1u2xA1 LYS 62 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 1u2xA1 LYS 62 HE2 0.01 0.05 -0.00 -0.04 2.99 3.00 1u2xA1 LYS 62 HE3 0.01 -0.10 -0.10 -0.04 2.99 2.76 1u2xA1 ARG 63 H -0.01 0.54 -0.28 -0.55 8.46 8.17 1u2xA1 ARG 63 HA -0.00 0.01 0.45 -0.75 4.34 4.04 1u2xA1 ARG 63 HB2 -0.01 0.15 0.22 -0.04 1.90 2.22 1u2xA1 ARG 63 HB3 -0.01 -0.04 0.02 -0.04 1.80 1.73 1u2xA1 ARG 63 HG2 -0.00 -0.03 0.06 -0.04 1.67 1.66 1u2xA1 ARG 63 HG3 -0.00 0.04 0.05 -0.04 1.67 1.71 1u2xA1 ARG 63 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 1u2xA1 ARG 63 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.18 1u2xA1 ARG 64 H -0.03 0.45 -0.26 -0.55 8.46 8.07 1u2xA1 ARG 64 HA -0.03 -0.01 0.24 -0.75 4.34 3.79 1u2xA1 ARG 64 HB2 -0.05 0.01 0.07 -0.04 1.90 1.89 1u2xA1 ARG 64 HB3 -0.08 0.12 0.10 -0.04 1.80 1.90 1u2xA1 ARG 64 HG2 -0.10 -0.03 -0.21 -0.04 1.67 1.29 1u2xA1 ARG 64 HG3 -0.07 0.03 -0.01 -0.04 1.67 1.57 1u2xA1 ARG 64 HD2 -0.04 0.03 -0.04 -0.04 3.22 3.14 1u2xA1 ARG 64 HD3 -0.06 -0.11 -0.09 -0.04 3.22 2.92 1u2xA1 ILE 65 H -0.03 0.40 -0.22 -0.55 8.25 7.85 1u2xA1 ILE 65 HA -0.04 0.02 0.38 -0.75 4.18 3.80 1u2xA1 ILE 65 HB 0.01 0.09 0.14 -0.04 1.89 2.09 1u2xA1 ILE 65 HG12 -0.05 -0.11 -0.00 -0.04 1.49 1.29 1u2xA1 ILE 65 HG13 -0.03 0.10 -0.09 -0.04 1.21 1.15 1u2xA1 ILE 65 HG23 0.08 -0.00 -0.11 -0.04 0.93 0.85 1u2xA1 ILE 65 HD13 0.02 -0.02 -0.04 -0.04 0.88 0.80 1u2xA1 GLU 66 H 0.01 0.39 -0.12 -0.55 8.60 8.34 1u2xA1 GLU 66 HA 0.02 0.04 0.34 -0.75 4.29 3.93 1u2xA1 GLU 66 HB2 0.01 -0.02 0.12 -0.04 2.09 2.16 1u2xA1 GLU 66 HB3 0.00 0.05 0.16 -0.04 1.99 2.16 1u2xA1 GLU 66 HG2 -0.00 0.01 0.08 -0.04 2.34 2.39 1u2xA1 GLU 66 HG3 0.00 -0.05 0.03 -0.04 2.34 2.27 1u2xA1 GLU 67 H 0.01 0.43 -0.11 -0.55 8.60 8.38 1u2xA1 GLU 67 HA 0.03 0.07 0.49 -0.75 4.29 4.12 1u2xA1 GLU 67 HB2 0.01 -0.05 0.02 -0.04 2.09 2.03 1u2xA1 GLU 67 HB3 0.01 -0.07 0.08 -0.04 1.99 1.96 1u2xA1 GLU 67 HG2 -0.00 0.21 0.04 -0.04 2.34 2.54 1u2xA1 GLU 67 HG3 -0.01 0.02 0.02 -0.04 2.34 2.32 1u2xA1 TYR 68 H 0.05 0.28 -0.55 -0.55 8.29 7.52 1u2xA1 TYR 68 HA -0.10 0.07 0.35 -0.75 4.56 4.13 1u2xA1 TYR 68 HB2 -0.09 0.15 -0.13 -0.04 3.06 2.96 1u2xA1 TYR 68 HB3 -0.05 -0.05 -0.03 -0.04 2.98 2.80 1u2xA1 TYR 68 HD2 -0.18 0.04 0.00 -0.04 7.15 6.97 1u2xA1 TYR 68 HE2 -0.36 -0.05 -0.03 -0.04 6.85 6.37 1u2xA1 PRO 69 HA -0.06 0.01 0.42 -0.51 4.44 4.30 1u2xA1 PRO 69 HB2 -0.07 0.08 0.08 -0.04 2.28 2.33 1u2xA1 PRO 69 HB3 -0.06 -0.05 0.12 -0.04 2.02 1.99 1u2xA1 PRO 69 HG2 -0.12 0.06 0.14 -0.04 2.03 2.06 1u2xA1 PRO 69 HG3 -0.09 -0.05 0.10 -0.04 2.03 1.94 1u2xA1 PRO 69 HD2 -0.27 0.09 0.14 -0.04 3.68 3.59 1u2xA1 PRO 69 HD3 -0.10 0.35 0.16 -0.04 3.65 4.02 1u2xA1 ARG 70 H -0.04 0.05 0.26 -0.55 8.46 8.18 1u2xA1 ARG 70 HA -0.11 0.22 0.68 -0.75 4.34 4.37 1u2xA1 ARG 70 HB2 0.02 -0.04 0.17 -0.04 1.90 2.01 1u2xA1 ARG 70 HB3 0.04 0.12 0.07 -0.04 1.80 1.99 1u2xA1 ARG 70 HG2 0.00 -0.07 0.01 -0.04 1.67 1.57 1u2xA1 ARG 70 HG3 0.02 -0.03 0.03 -0.04 1.67 1.65 1u2xA1 ARG 70 HD2 0.02 -0.05 0.06 -0.04 3.22 3.22 1u2xA1 ARG 70 HD3 0.06 0.16 0.10 -0.04 3.22 3.50 1u2xA1 GLU 71 H -0.02 0.06 0.08 -0.55 8.60 8.18 1u2xA1 GLU 71 HA 0.02 0.22 0.40 -0.75 4.29 4.17 1u2xA1 GLU 71 HB2 0.02 0.02 0.03 -0.04 2.09 2.12 1u2xA1 GLU 71 HB3 0.01 0.08 0.00 -0.04 1.99 2.04 1u2xA1 GLU 71 HG2 -0.00 -0.08 -0.02 -0.04 2.34 2.20 1u2xA1 GLU 71 HG3 0.01 -0.07 -0.29 -0.04 2.34 1.95 1u2xA1 ILE 72 H 0.07 0.84 0.21 -0.55 8.25 8.82 1u2xA1 ILE 72 HA 0.04 0.03 0.80 -0.75 4.18 4.29 1u2xA1 ILE 72 HB 0.16 0.07 0.06 -0.04 1.89 2.14 1u2xA1 ILE 72 HG12 0.21 -0.05 -0.36 -0.04 1.49 1.25 1u2xA1 ILE 72 HG13 0.14 0.01 -0.42 -0.04 1.21 0.90 1u2xA1 ILE 72 HG23 0.15 -0.01 -0.19 -0.04 0.93 0.84 1u2xA1 ILE 72 HD13 0.41 0.03 -0.20 -0.04 0.88 1.08 1u2xA1 ASN 73 H -0.01 0.15 0.16 -0.55 8.53 8.29 1u2xA1 ASN 73 HA -0.00 0.11 0.80 -0.75 4.76 4.91 1u2xA1 ASN 73 HB2 -0.02 0.01 0.11 -0.04 2.88 2.93 1u2xA1 ASN 73 HB3 -0.03 0.02 -0.03 -0.04 2.79 2.71 1u2xA1 ASN 73 HD21 0.00 0.03 -0.08 -0.04 7.03 6.94 1u2xA1 ASN 73 HD22 -0.01 0.03 -0.11 -0.04 7.74 7.61 1u2xA1 GLU 74 H -0.07 0.04 0.19 -0.55 8.60 8.21 1u2xA1 GLU 74 HA -0.18 0.29 0.82 -0.75 4.29 4.46 1u2xA1 GLU 74 HB2 -0.10 -0.10 0.05 -0.04 2.09 1.91 1u2xA1 GLU 74 HB3 -0.14 0.03 0.10 -0.04 1.99 1.94 1u2xA1 GLU 74 HG2 -0.06 -0.05 -0.17 -0.04 2.34 2.02 1u2xA1 GLU 74 HG3 -0.07 0.04 -0.02 -0.04 2.34 2.26 1u2xA1 PRO 75 HA -0.76 0.08 0.34 -0.51 4.44 3.59 1u2xA1 PRO 75 HB2 -0.20 0.05 0.01 -0.04 2.28 2.10 1u2xA1 PRO 75 HB3 -1.45 0.11 0.04 -0.04 2.02 0.68 1u2xA1 PRO 75 HG2 -0.74 0.11 0.07 -0.04 2.03 1.43 1u2xA1 PRO 75 HG3 -1.50 0.05 0.04 -0.04 2.03 0.59 1u2xA1 PRO 75 HD2 -0.27 0.11 0.19 -0.04 3.68 3.67 1u2xA1 PRO 75 HD3 -0.37 0.18 0.23 -0.04 3.65 3.65 1u2xA1 ILE 76 H -0.14 0.10 -0.27 -0.55 8.25 7.38 1u2xA1 ILE 76 HA -0.51 0.11 0.39 -0.75 4.18 3.42 1u2xA1 ILE 76 HB 0.00 0.01 0.04 -0.04 1.89 1.90 1u2xA1 ILE 76 HG12 -0.20 0.02 -0.03 -0.04 1.49 1.24 1u2xA1 ILE 76 HG13 0.02 0.01 -0.07 -0.04 1.21 1.14 1u2xA1 ILE 76 HG23 -0.07 0.00 -0.10 -0.04 0.93 0.72 1u2xA1 ILE 76 HD13 -0.15 -0.01 -0.11 -0.04 0.88 0.56 1u2xA1 ASP 77 H -0.11 0.05 -0.18 -0.55 8.40 7.61 1u2xA1 ASP 77 HA -0.09 0.11 0.51 -0.75 4.63 4.41 1u2xA1 ASP 77 HB2 -0.01 0.03 0.17 -0.04 2.71 2.86 1u2xA1 ASP 77 HB3 -0.01 0.18 0.07 -0.04 2.70 2.89 1u2xA1 PHE 78 H 0.04 0.23 -0.28 -0.55 8.34 7.78 1u2xA1 PHE 78 HA 0.07 0.06 0.32 -0.75 4.62 4.32 1u2xA1 PHE 78 HB2 0.13 -0.05 -0.04 -0.04 3.15 3.16 1u2xA1 PHE 78 HB3 -0.11 0.13 0.08 -0.04 3.06 3.12 1u2xA1 PHE 78 HD2 0.43 0.00 -0.11 -0.04 7.28 7.57 1u2xA1 PHE 78 HE2 0.29 0.02 -0.14 -0.04 7.38 7.51 1u2xA1 PHE 78 HZ -1.18 0.02 -0.13 -0.04 7.32 5.98 1u2xA1 VAL 79 H -0.27 0.46 -0.04 -0.55 8.24 7.84 1u2xA1 VAL 79 HA -0.70 0.05 0.45 -0.75 4.13 3.17 1u2xA1 VAL 79 HB -0.48 0.03 0.04 -0.04 2.12 1.67 1u2xA1 VAL 79 HG13 -0.85 0.02 0.04 -0.04 0.97 0.14 1u2xA1 VAL 79 HG23 -0.33 0.01 -0.11 -0.04 0.95 0.48 1u2xA1 ALA 80 H -0.29 0.53 -0.19 -0.55 8.40 7.89 1u2xA1 ALA 80 HA -0.17 -0.03 0.26 -0.75 4.34 3.64 1u2xA1 ALA 80 HB3 -0.14 0.02 -0.01 -0.04 1.41 1.23 1u2xA1 ARG 81 H -0.16 0.62 -0.05 -0.55 8.46 8.32 1u2xA1 ARG 81 HA -0.11 0.05 0.43 -0.75 4.34 3.95 1u2xA1 ARG 81 HB2 0.07 0.04 0.08 -0.04 1.90 2.05 1u2xA1 ARG 81 HB3 0.22 -0.05 -0.07 -0.04 1.80 1.86 1u2xA1 ARG 81 HG2 -0.15 -0.04 0.08 -0.04 1.67 1.52 1u2xA1 ARG 81 HG3 -0.06 -0.02 -0.04 -0.04 1.67 1.51 1u2xA1 ARG 81 HD2 -0.41 -0.08 -0.00 -0.04 3.22 2.69 1u2xA1 ARG 81 HD3 -0.74 0.25 -0.01 -0.04 3.22 2.68 1u2xA1 LEU 82 H -0.64 0.60 -0.25 -0.55 8.37 7.54 1u2xA1 LEU 82 HA -1.52 -0.00 0.35 -0.75 4.35 2.43 1u2xA1 LEU 82 HB2 -1.34 0.01 0.04 -0.04 1.64 0.31 1u2xA1 LEU 82 HB3 -0.82 0.08 0.13 -0.04 1.64 0.99 1u2xA1 LEU 82 HG -0.57 -0.01 -0.40 -0.04 1.64 0.63 1u2xA1 LEU 82 HD13 -0.55 -0.01 -0.08 -0.04 0.93 0.25 1u2xA1 LEU 82 HD23 -0.57 -0.02 -0.11 -0.04 0.89 0.14 1u2xA1 VAL 83 H -0.35 0.75 -0.03 -0.55 8.24 8.06 1u2xA1 VAL 83 HA -0.22 0.02 0.29 -0.75 4.13 3.47 1u2xA1 VAL 83 HB 0.08 -0.04 -0.04 -0.04 2.12 2.08 1u2xA1 VAL 83 HG13 -0.22 0.05 -0.04 -0.04 0.97 0.71 1u2xA1 VAL 83 HG23 -0.06 0.04 -0.15 -0.04 0.95 0.74 1u2xA1 HIS 84 H -0.02 0.56 -0.07 -0.55 8.41 8.33 1u2xA1 HIS 84 HA -0.03 -0.01 0.59 -0.75 4.63 4.43 1u2xA1 HIS 84 HB2 -0.00 -0.04 0.10 -0.04 3.26 3.28 1u2xA1 HIS 84 HB3 -0.05 0.17 0.14 -0.04 3.20 3.41 1u2xA1 HIS 84 HD2 0.13 0.05 -0.16 -0.04 6.97 6.95 1u2xA1 HIS 84 HE1 0.04 -0.03 -0.02 -0.04 7.75 7.69 1u2xA1 THR 85 H -0.08 0.54 -0.20 -0.55 8.28 7.99 1u2xA1 THR 85 HA -0.12 0.02 0.55 -0.75 4.39 4.08 1u2xA1 THR 85 HB -0.25 0.15 0.21 -0.04 4.32 4.39 1u2xA1 THR 85 HG23 -0.05 0.01 -0.25 -0.04 1.22 0.89 1u2xA1 LEU 86 H -0.26 0.30 -0.27 -0.55 8.37 7.59 1u2xA1 LEU 86 HA -0.66 0.04 0.23 -0.75 4.35 3.21 1u2xA1 LEU 86 HB2 -0.07 0.05 0.07 -0.04 1.64 1.66 1u2xA1 LEU 86 HB3 -0.05 -0.04 -0.11 -0.04 1.64 1.40 1u2xA1 LEU 86 HG -0.44 0.26 -0.15 -0.04 1.64 1.27 1u2xA1 LEU 86 HD13 -0.43 -0.04 -0.16 -0.04 0.93 0.26 1u2xA1 LEU 86 HD23 -0.50 -0.02 -0.15 -0.04 0.89 0.18 1u2xA1 LYS 87 H -0.12 0.37 -0.21 -0.55 8.42 7.91 1u2xA1 LYS 87 HA -0.05 0.15 0.35 -0.75 4.32 4.01 1u2xA1 LYS 87 HB2 -0.08 -0.05 0.02 -0.04 1.87 1.73 1u2xA1 LYS 87 HB3 -0.03 0.08 0.06 -0.04 1.79 1.86 1u2xA1 LYS 87 HG2 -0.06 -0.03 0.03 -0.04 1.46 1.36 1u2xA1 LYS 87 HG3 -0.13 0.03 -0.05 -0.04 1.46 1.27 1u2xA1 LYS 87 HD2 -0.06 -0.02 -0.11 -0.04 1.69 1.46 1u2xA1 LYS 87 HD3 -0.06 0.01 -0.09 -0.04 1.68 1.50 1u2xA1 LYS 87 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.87 1u2xA1 LYS 87 HE3 -0.02 -0.04 -0.03 -0.04 2.99 2.86 1u2xA1 LEU 88 H -0.18 0.35 -0.05 -0.55 8.37 7.94 1u2xA1 LEU 88 HA -0.07 0.03 0.60 -0.75 4.35 4.15 1u2xA1 LEU 88 HB2 -0.25 0.21 0.19 -0.04 1.64 1.74 1u2xA1 LEU 88 HB3 -0.08 -0.05 0.01 -0.04 1.64 1.48 1u2xA1 LEU 88 HG -0.08 -0.04 0.07 -0.04 1.64 1.56 1u2xA1 LEU 88 HD13 -0.25 0.01 0.02 -0.04 0.93 0.67 1u2xA1 LEU 88 HD23 -0.11 -0.01 -0.00 -0.04 0.89 0.72 1u2xA1 GLY 89 H -0.10 0.33 -0.46 -0.55 8.43 7.65 1u2xA1 GLY 89 HA2 0.08 0.11 0.20 -0.51 4.01 3.89 1u2xA1 GLY 89 HA3 0.09 -0.09 0.49 -0.51 4.01 3.99 1u2xA1 LYS 90 H 0.04 0.18 -0.10 -0.55 8.42 7.99 1u2xA1 LYS 90 HA 0.14 0.16 0.80 -0.75 4.32 4.68 1u2xA1 LYS 90 HB2 0.09 0.02 0.02 -0.04 1.87 1.96 1u2xA1 LYS 90 HB3 0.06 0.00 -0.10 -0.04 1.79 1.72 1u2xA1 LYS 90 HG2 0.03 -0.03 -0.03 -0.04 1.46 1.38 1u2xA1 LYS 90 HG3 0.01 -0.05 0.05 -0.04 1.46 1.42 1u2xA1 LYS 90 HD2 0.10 -0.06 -0.02 -0.04 1.69 1.67 1u2xA1 LYS 90 HD3 0.13 0.24 -0.15 -0.04 1.68 1.85 1u2xA1 LYS 90 HE2 0.13 -0.01 -0.00 -0.04 2.99 3.06 1u2xA1 LYS 90 HE3 0.09 -0.01 -0.02 -0.04 2.99 3.00 1u2xA1 PRO 91 HA 0.36 0.16 0.49 -0.51 4.44 4.94 1u2xA1 PRO 91 HB2 0.10 -0.02 0.04 -0.04 2.28 2.36 1u2xA1 PRO 91 HB3 0.11 -0.15 0.26 -0.04 2.02 2.19 1u2xA1 PRO 91 HG2 0.08 -0.00 0.09 -0.04 2.03 2.16 1u2xA1 PRO 91 HG3 0.06 -0.00 0.13 -0.04 2.03 2.17 1u2xA1 PRO 91 HD2 0.11 0.08 0.28 -0.04 3.68 4.12 1u2xA1 PRO 91 HD3 0.15 0.24 0.22 -0.04 3.65 4.22 1u2xA1 ALA 92 H 0.19 0.53 0.43 -0.55 8.40 9.01 1u2xA1 ALA 92 HA 0.09 0.06 0.58 -0.75 4.34 4.32 1u2xA1 ALA 92 HB3 0.27 0.05 -0.00 -0.04 1.41 1.68 1u2xA1 ALA 93 H -0.01 0.28 0.20 -0.55 8.40 8.33 1u2xA1 ALA 93 HA -0.20 0.17 0.77 -0.75 4.34 4.32 1u2xA1 ALA 93 HB3 -0.05 -0.01 0.05 -0.04 1.41 1.36 1u2xA1 VAL 94 H -0.22 0.76 0.32 -0.55 8.24 8.55 1u2xA1 VAL 94 HA -0.03 0.24 0.84 -0.75 4.13 4.42 1u2xA1 VAL 94 HB -0.01 -0.07 -0.02 -0.04 2.12 1.97 1u2xA1 VAL 94 HG13 0.06 0.04 -0.24 -0.04 0.97 0.78 1u2xA1 VAL 94 HG23 -0.00 0.01 -0.29 -0.04 0.95 0.63 1u2xA1 PRO 95 HA 0.01 0.13 0.70 -0.51 4.44 4.77 1u2xA1 PRO 95 HB2 0.02 -0.01 -0.12 -0.04 2.28 2.13 1u2xA1 PRO 95 HB3 -0.00 0.03 0.07 -0.04 2.02 2.08 1u2xA1 PRO 95 HG2 0.01 0.01 0.23 -0.04 2.03 2.24 1u2xA1 PRO 95 HG3 -0.00 0.04 0.12 -0.04 2.03 2.14 1u2xA1 PRO 95 HD2 0.00 0.29 0.30 -0.04 3.68 4.23 1u2xA1 PRO 95 HD3 -0.01 0.14 0.15 -0.04 3.65 3.89 1u2xA1 LEU 96 H 0.06 0.91 0.36 -0.55 8.37 9.16 1u2xA1 LEU 96 HA 0.14 0.13 0.84 -0.75 4.35 4.71 1u2xA1 LEU 96 HB2 0.14 0.05 -0.06 -0.04 1.64 1.73 1u2xA1 LEU 96 HB3 0.22 -0.16 0.11 -0.04 1.64 1.77 1u2xA1 LEU 96 HG 0.37 0.02 -0.04 -0.04 1.64 1.94 1u2xA1 LEU 96 HD13 0.31 0.01 -0.03 -0.04 0.93 1.18 1u2xA1 LEU 96 HD23 0.17 -0.07 0.00 -0.04 0.89 0.96 1u2xA1 VAL 97 H 0.10 0.56 0.19 -0.55 8.24 8.54 1u2xA1 VAL 97 HA 0.16 0.21 0.56 -0.75 4.13 4.31 1u2xA1 VAL 97 HB 0.05 -0.04 0.18 -0.04 2.12 2.28 1u2xA1 VAL 97 HG13 0.04 0.06 -0.24 -0.04 0.97 0.78 1u2xA1 VAL 97 HG23 0.03 0.01 -0.17 -0.04 0.95 0.78 1u2xA1 ASN 98 H 0.11 0.21 -0.08 -0.55 8.53 8.23 1u2xA1 ASN 98 HA -0.03 0.10 1.00 -0.75 4.76 5.08 1u2xA1 ASN 98 HB2 -0.01 0.04 0.01 -0.04 2.88 2.88 1u2xA1 ASN 98 HB3 -0.01 0.08 0.20 -0.04 2.79 3.02 1u2xA1 ASN 98 HD21 -0.06 -0.08 0.06 -0.04 7.03 6.90 1u2xA1 ASN 98 HD22 -0.06 0.53 0.17 -0.04 7.74 8.34 1u2xA1 GLU 99 H -0.33 0.11 0.09 -0.55 8.60 7.93 1u2xA1 GLU 99 HA -1.54 0.09 0.42 -0.75 4.29 2.51 1u2xA1 GLU 99 HB2 -0.66 -0.11 0.14 -0.04 2.09 1.42 1u2xA1 GLU 99 HB3 -0.30 0.00 0.09 -0.04 1.99 1.74 1u2xA1 GLU 99 HG2 -0.26 0.07 -0.15 -0.04 2.34 1.96 1u2xA1 GLU 99 HG3 -0.63 0.02 0.07 -0.04 2.34 1.76 1u2xA1 LYS 100 H -0.16 0.02 -0.29 -0.55 8.42 7.43 1u2xA1 LYS 100 HA -0.07 0.07 0.21 -0.75 4.32 3.78 1u2xA1 LYS 100 HB2 -0.06 0.04 0.08 -0.04 1.87 1.89 1u2xA1 LYS 100 HB3 -0.03 0.03 0.12 -0.04 1.79 1.86 1u2xA1 LYS 100 HG2 -0.08 -0.09 0.04 -0.04 1.46 1.29 1u2xA1 LYS 100 HG3 -0.04 0.04 0.04 -0.04 1.46 1.46 1u2xA1 LYS 100 HD2 -0.03 0.03 0.03 -0.04 1.69 1.67 1u2xA1 LYS 100 HD3 -0.06 -0.02 -0.07 -0.04 1.68 1.49 1u2xA1 LYS 100 HE2 -0.02 0.02 0.02 -0.04 2.99 2.96 1u2xA1 LYS 100 HE3 -0.02 0.03 0.00 -0.04 2.99 2.96 1u2xA1 ASN 102 HA 0.28 -0.04 0.33 -0.75 4.76 4.57 1u2xA1 ASN 102 HB2 0.01 0.09 0.05 -0.04 2.88 2.99 1u2xA1 ASN 102 HB3 0.08 -0.03 -0.09 -0.04 2.79 2.71 1u2xA1 ASN 102 HD21 0.31 0.22 0.21 -0.04 7.03 7.73 1u2xA1 ASN 102 HD22 0.03 -0.08 0.12 -0.04 7.74 7.76 1u2xA1 GLU 103 H 0.08 0.35 0.12 -0.55 8.60 8.60 1u2xA1 GLU 103 HA 0.08 0.05 0.44 -0.75 4.29 4.10 1u2xA1 GLU 103 HB2 0.07 0.10 0.20 -0.04 2.09 2.42 1u2xA1 GLU 103 HB3 0.05 -0.01 0.06 -0.04 1.99 2.05 1u2xA1 GLU 103 HG2 0.03 -0.00 0.03 -0.04 2.34 2.36 1u2xA1 GLU 103 HG3 0.04 -0.03 0.02 -0.04 2.34 2.33 1u2xA1 TRP 104 H 0.24 0.28 -0.08 -0.55 7.97 7.86 1u2xA1 TRP 104 HA -0.05 0.08 0.43 -0.75 4.62 4.34 1u2xA1 TRP 104 HB2 -0.09 0.03 0.05 -0.04 3.23 3.18 1u2xA1 TRP 104 HB3 -0.21 -0.02 -0.03 -0.04 3.23 2.93 1u2xA1 TRP 104 HD1 -0.07 0.01 0.01 -0.04 7.22 7.13 1u2xA1 TRP 104 HE1 -0.06 0.04 -0.03 -0.04 10.20 10.11 1u2xA1 TRP 104 HE3 -1.09 -0.02 -0.19 -0.04 7.59 6.24 1u2xA1 TRP 104 HZ2 0.19 0.06 -0.05 -0.04 7.44 7.60 1u2xA1 TRP 104 HZ3 -0.70 0.01 -0.12 -0.04 7.13 6.28 1u2xA1 TRP 104 HH2 0.43 0.03 -0.08 -0.04 7.19 7.54 1u2xA1 PHE 105 H 0.26 0.13 -0.24 -0.55 8.34 7.93 1u2xA1 PHE 105 HA -0.09 0.01 0.30 -0.75 4.62 4.08 1u2xA1 PHE 105 HB2 0.19 0.12 0.04 -0.04 3.15 3.46 1u2xA1 PHE 105 HB3 0.27 0.02 -0.20 -0.04 3.06 3.12 1u2xA1 PHE 105 HD2 0.26 0.05 -0.05 -0.04 7.28 7.50 1u2xA1 PHE 105 HE2 -0.60 -0.00 -0.10 -0.04 7.38 6.63 1u2xA1 PHE 105 HZ -0.32 -0.02 -0.11 -0.04 7.32 6.84 1u2xA1 ASP 106 H 0.23 0.53 -0.18 -0.55 8.40 8.43 1u2xA1 ASP 106 HA 0.23 0.06 0.43 -0.75 4.63 4.60 1u2xA1 ASP 106 HB2 0.10 0.00 0.12 -0.04 2.71 2.90 1u2xA1 ASP 106 HB3 0.12 -0.03 0.02 -0.04 2.70 2.77 1u2xA1 LYS 107 H -0.07 0.56 -0.14 -0.55 8.42 8.21 1u2xA1 LYS 107 HA -0.10 0.08 0.57 -0.75 4.32 4.11 1u2xA1 LYS 107 HB2 -0.09 -0.07 0.10 -0.04 1.87 1.77 1u2xA1 LYS 107 HB3 -0.06 -0.02 0.12 -0.04 1.79 1.79 1u2xA1 LYS 107 HG2 -0.20 0.06 0.15 -0.04 1.46 1.42 1u2xA1 LYS 107 HG3 -0.22 -0.01 -0.11 -0.04 1.46 1.08 1u2xA1 LYS 107 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.58 1u2xA1 LYS 107 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 1u2xA1 LYS 107 HE2 0.12 -0.06 -0.03 -0.04 2.99 2.98 1u2xA1 LYS 107 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 1u2xA1 THR 108 H -0.51 0.57 -0.11 -0.55 8.28 7.68 1u2xA1 THR 108 HA -0.50 0.00 0.38 -0.75 4.39 3.51 1u2xA1 THR 108 HB -1.17 0.04 0.08 -0.04 4.32 3.23 1u2xA1 THR 108 HG23 -1.13 -0.04 -0.12 -0.04 1.22 -0.11 1u2xA1 PHE 109 H -0.18 0.59 -0.01 -0.55 8.34 8.19 1u2xA1 PHE 109 HA -0.15 0.12 0.96 -0.75 4.62 4.79 1u2xA1 PHE 109 HB2 -0.32 0.01 -0.10 -0.04 3.15 2.69 1u2xA1 PHE 109 HB3 -0.18 0.02 0.02 -0.04 3.06 2.88 1u2xA1 PHE 109 HD2 0.11 0.06 -0.03 -0.04 7.28 7.38 1u2xA1 PHE 109 HE2 0.17 -0.04 -0.12 -0.04 7.38 7.35 1u2xA1 PHE 109 HZ 0.46 -0.03 -0.12 -0.04 7.32 7.60 1u2xA1 ARG 110 H -0.02 0.11 0.16 -0.55 8.46 8.16 1u2xA1 ARG 110 HA -0.18 0.17 0.73 -0.75 4.34 4.31 1u2xA1 ARG 110 HB2 -0.05 0.00 0.06 -0.04 1.90 1.88 1u2xA1 ARG 110 HB3 -0.03 -0.05 -0.08 -0.04 1.80 1.59 1u2xA1 ARG 110 HG2 -0.01 0.07 -0.06 -0.04 1.67 1.62 1u2xA1 ARG 110 HG3 -0.03 0.04 0.06 -0.04 1.67 1.70 1u2xA1 ARG 110 HD2 -0.01 -0.05 -0.02 -0.04 3.22 3.10 1u2xA1 ARG 110 HD3 -0.01 0.00 -0.01 -0.04 3.22 3.16 1u2xA1 TYR 111 H -0.00 0.20 0.08 -0.55 8.29 8.02 1u2xA1 TYR 111 HA -0.06 0.16 0.65 -0.75 4.56 4.56 1u2xA1 TYR 111 HB2 -0.04 -0.00 -0.00 -0.04 3.06 2.98 1u2xA1 TYR 111 HB3 -0.07 0.06 -0.10 -0.04 2.98 2.82 1u2xA1 TYR 111 HD2 -0.09 0.01 -0.22 -0.04 7.15 6.80 1u2xA1 TYR 111 HE2 -0.11 -0.01 -0.17 -0.04 6.85 6.52 1u2xA1 GLU 112 H 0.03 0.30 0.39 -0.55 8.60 8.77 1u2xA1 GLU 112 HA 0.02 0.05 0.63 -0.75 4.29 4.23 1u2xA1 GLU 112 HB2 0.00 -0.04 0.13 -0.04 2.09 2.14 1u2xA1 GLU 112 HB3 -0.01 0.02 -0.00 -0.04 1.99 1.96 1u2xA1 GLU 112 HG2 -0.00 -0.05 0.02 -0.04 2.34 2.27 1u2xA1 GLU 112 HG3 -0.00 0.03 0.02 -0.04 2.34 2.36 1u2xA1 GLU 113 H 0.03 0.27 0.06 -0.55 8.60 8.40 1u2xA1 GLU 113 HA -0.01 0.14 0.64 -0.75 4.29 4.31 1u2xA1 GLU 113 HB2 -0.02 0.08 -0.27 -0.04 2.09 1.83 1u2xA1 GLU 113 HB3 -0.04 -0.10 -0.00 -0.04 1.99 1.81 1u2xA1 GLU 113 HG2 -0.06 -0.05 -0.31 -0.04 2.34 1.88 1u2xA1 GLU 113 HG3 -0.04 0.08 0.01 -0.04 2.34 2.35 1u2xA1 GLU 114 H -0.04 0.27 0.15 -0.55 8.60 8.43 1u2xA1 GLU 114 HA -0.14 0.22 0.68 -0.75 4.29 4.30 1u2xA1 GLU 114 HB2 -0.08 0.02 0.15 -0.04 2.09 2.14 1u2xA1 GLU 114 HB3 -0.13 0.02 0.01 -0.04 1.99 1.85 1u2xA1 GLU 114 HG2 -0.30 0.01 0.01 -0.04 2.34 2.02 1u2xA1 GLU 114 HG3 -0.06 -0.02 -0.16 -0.04 2.34 2.05 1u2xA1 ARG 115 H -0.12 0.65 0.27 -0.55 8.46 8.72 1u2xA1 ARG 115 HA -0.09 0.23 0.88 -0.75 4.34 4.60 1u2xA1 ARG 115 HB2 -0.09 0.05 0.11 -0.04 1.90 1.93 1u2xA1 ARG 115 HB3 -0.07 0.05 -0.00 -0.04 1.80 1.74 1u2xA1 ARG 115 HG2 -0.08 -0.03 -0.09 -0.04 1.67 1.42 1u2xA1 ARG 115 HG3 -0.10 -0.08 -0.11 -0.04 1.67 1.34 1u2xA1 ARG 115 HD2 -0.07 0.09 -0.05 -0.04 3.22 3.14 1u2xA1 ARG 115 HD3 -0.06 0.01 -0.07 -0.04 3.22 3.05 1u2xA1 LEU 116 H -0.13 0.22 0.19 -0.55 8.37 8.10 1u2xA1 LEU 116 HA -0.20 0.12 0.60 -0.75 4.35 4.12 1u2xA1 LEU 116 HB2 -0.23 0.14 0.15 -0.04 1.64 1.65 1u2xA1 LEU 116 HB3 -0.23 -0.06 -0.11 -0.04 1.64 1.20 1u2xA1 LEU 116 HG -0.59 0.05 -0.24 -0.04 1.64 0.83 1u2xA1 LEU 116 HD13 -0.80 -0.04 -0.20 -0.04 0.93 -0.16 1u2xA1 LEU 116 HD23 -0.57 0.04 0.04 -0.04 0.89 0.36 1u2xA1 GLY 117 H -0.15 0.67 0.43 -0.55 8.43 8.83 1u2xA1 GLY 117 HA2 -0.10 0.15 0.65 -0.51 4.01 4.20 1u2xA1 GLY 117 HA3 -0.09 -0.04 0.21 -0.51 4.01 3.58 1u2xA1 GLY 118 H -0.06 0.08 -0.02 -0.55 8.43 7.88 1u2xA1 GLY 118 HA2 -0.04 -0.03 0.27 -0.51 4.01 3.70 1u2xA1 GLY 118 HA3 -0.04 0.16 0.42 -0.51 4.01 4.04 1u2xA1 GLN 119 H -0.02 0.09 0.08 -0.55 8.47 8.07 1u2xA1 GLN 119 HA -0.01 0.05 0.35 -0.75 4.36 3.99 1u2xA1 GLN 119 HB2 0.01 -0.06 0.05 -0.04 2.15 2.11 1u2xA1 GLN 119 HB3 0.02 0.09 -0.03 -0.04 2.02 2.06 1u2xA1 GLN 119 HG2 0.01 -0.01 0.02 -0.04 2.40 2.38 1u2xA1 GLN 119 HG3 -0.01 -0.09 0.08 -0.04 2.39 2.33 1u2xA1 GLN 119 HE21 0.04 0.38 -0.14 -0.04 6.97 7.21 1u2xA1 GLN 119 HE22 0.05 -0.10 -0.04 -0.04 7.69 7.56 1u2xA1 ALA 120 H 0.00 0.06 -0.10 -0.55 8.40 7.81 1u2xA1 ALA 120 HA 0.02 0.08 0.40 -0.75 4.34 4.09 1u2xA1 ALA 120 HB3 -0.00 0.05 -0.31 -0.04 1.41 1.10 1u2xA1 GLY 121 H 0.01 0.32 -0.19 -0.55 8.43 8.03 1u2xA1 GLY 121 HA2 0.08 0.05 0.39 -0.51 4.01 4.02 1u2xA1 GLY 121 HA3 -0.17 0.14 0.20 -0.51 4.01 3.66 1u2xA1 ILE 122 H -0.06 0.54 -0.20 -0.55 8.25 7.98 1u2xA1 ILE 122 HA -0.07 0.08 0.35 -0.75 4.18 3.78 1u2xA1 ILE 122 HB -0.03 0.01 0.04 -0.04 1.89 1.86 1u2xA1 ILE 122 HG12 -0.07 0.11 -0.07 -0.04 1.49 1.42 1u2xA1 ILE 122 HG13 -0.09 0.00 -0.19 -0.04 1.21 0.89 1u2xA1 ILE 122 HG23 -0.03 -0.00 -0.19 -0.04 0.93 0.66 1u2xA1 ILE 122 HD13 -0.05 -0.05 -0.18 -0.04 0.88 0.55 1u2xA1 ILE 123 H 0.00 0.55 -0.26 -0.55 8.25 8.00 1u2xA1 ILE 123 HA 0.02 0.02 0.31 -0.75 4.18 3.77 1u2xA1 ILE 123 HB 0.03 0.07 0.08 -0.04 1.89 2.03 1u2xA1 ILE 123 HG12 0.02 0.05 -0.09 -0.04 1.49 1.42 1u2xA1 ILE 123 HG13 0.01 -0.03 -0.06 -0.04 1.21 1.09 1u2xA1 ILE 123 HG23 0.04 -0.00 -0.15 -0.04 0.93 0.78 1u2xA1 ILE 123 HD13 0.04 -0.04 -0.12 -0.04 0.88 0.71 1u2xA1 ALA 124 H 0.06 0.55 -0.22 -0.55 8.40 8.24 1u2xA1 ALA 124 HA 0.06 0.02 0.27 -0.75 4.34 3.94 1u2xA1 ALA 124 HB3 0.18 0.02 0.02 -0.04 1.41 1.60 1u2xA1 ASN 125 H 0.03 0.57 -0.21 -0.55 8.53 8.38 1u2xA1 ASN 125 HA 0.07 0.02 0.44 -0.75 4.76 4.53 1u2xA1 ASN 125 HB2 -0.04 0.09 0.15 -0.04 2.88 3.03 1u2xA1 ASN 125 HB3 -0.02 0.00 -0.00 -0.04 2.79 2.73 1u2xA1 ASN 125 HD21 -0.10 0.24 0.18 -0.04 7.03 7.31 1u2xA1 ASN 125 HD22 -0.09 -0.00 0.05 -0.04 7.74 7.66 1u2xA1 THR 126 H 0.01 0.54 -0.18 -0.55 8.28 8.11 1u2xA1 THR 126 HA 0.01 -0.02 0.44 -0.75 4.39 4.08 1u2xA1 THR 126 HB 0.02 0.07 0.14 -0.04 4.32 4.51 1u2xA1 THR 126 HG23 0.03 -0.02 -0.12 -0.04 1.22 1.06 1u2xA1 LEU 127 H 0.04 0.64 -0.07 -0.55 8.37 8.43 1u2xA1 LEU 127 HA 0.04 -0.01 0.42 -0.75 4.35 4.04 1u2xA1 LEU 127 HB2 0.03 0.10 0.04 -0.04 1.64 1.76 1u2xA1 LEU 127 HB3 0.02 -0.01 -0.12 -0.04 1.64 1.50 1u2xA1 LEU 127 HG 0.04 0.08 0.01 -0.04 1.64 1.73 1u2xA1 LEU 127 HD13 0.04 -0.02 -0.13 -0.04 0.93 0.78 1u2xA1 LEU 127 HD23 0.04 -0.01 -0.10 -0.04 0.89 0.78 1u2xA1 ALA 128 H 0.04 0.56 -0.22 -0.55 8.40 8.23 1u2xA1 ALA 128 HA 0.02 0.07 0.47 -0.75 4.34 4.14 1u2xA1 ALA 128 HB3 0.04 0.02 -0.01 -0.04 1.41 1.42 1u2xA1 GLY 129 H 0.03 0.45 -0.24 -0.55 8.43 8.12 1u2xA1 GLY 129 HA2 0.02 0.08 0.29 -0.51 4.01 3.90 1u2xA1 GLY 129 HA3 0.02 0.13 0.19 -0.51 4.01 3.84 1u2xA1 LEU 130 H 0.03 0.38 -0.30 -0.55 8.37 7.94 1u2xA1 LEU 130 HA 0.04 -0.04 0.45 -0.75 4.35 4.04 1u2xA1 LEU 130 HB2 0.04 0.14 0.01 -0.04 1.64 1.79 1u2xA1 LEU 130 HB3 0.04 -0.04 -0.02 -0.04 1.64 1.58 1u2xA1 LEU 130 HG 0.07 0.11 -0.07 -0.04 1.64 1.71 1u2xA1 LEU 130 HD13 0.15 -0.03 -0.09 -0.04 0.93 0.92 1u2xA1 LEU 130 HD23 0.09 -0.02 -0.03 -0.04 0.89 0.88 1u2xA1 LYS 131 H 0.02 0.29 -0.71 -0.55 8.42 7.45 1u2xA1 LYS 131 HA 0.01 0.12 0.26 -0.75 4.32 3.95 1u2xA1 LYS 131 HB2 0.01 0.01 -0.18 -0.04 1.87 1.67 1u2xA1 LYS 131 HB3 0.01 -0.05 0.17 -0.04 1.79 1.87 1u2xA1 LYS 131 HG2 0.01 0.05 0.05 -0.04 1.46 1.53 1u2xA1 LYS 131 HG3 0.01 0.13 -0.15 -0.04 1.46 1.41 1u2xA1 LYS 131 HD2 0.01 -0.10 0.03 -0.04 1.69 1.58 1u2xA1 LYS 131 HD3 0.01 -0.05 0.03 -0.04 1.68 1.63 1u2xA1 LYS 131 HE2 0.01 0.03 0.07 -0.04 2.99 3.06 1u2xA1 LYS 131 HE3 0.01 0.11 0.17 -0.04 2.99 3.24 1u2xA1 ILE 132 H -0.00 0.20 -0.17 -0.55 8.25 7.73 1u2xA1 ILE 132 HA -0.03 0.08 0.52 -0.75 4.18 3.99 1u2xA1 ILE 132 HB -0.08 0.10 0.08 -0.04 1.89 1.95 1u2xA1 ILE 132 HG12 -0.01 0.06 -0.20 -0.04 1.49 1.30 1u2xA1 ILE 132 HG13 -0.03 -0.04 -0.43 -0.04 1.21 0.67 1u2xA1 ILE 132 HG23 -0.04 -0.02 -0.16 -0.04 0.93 0.67 1u2xA1 ILE 132 HD13 -0.03 -0.03 -0.16 -0.04 0.88 0.62 1u2xA1 ARG 133 H -0.05 0.34 0.19 -0.55 8.46 8.38 1u2xA1 ARG 133 HA -0.02 -0.01 0.22 -0.75 4.34 3.78 1u2xA1 ARG 133 HB2 -0.01 -0.01 0.18 -0.04 1.90 2.02 1u2xA1 ARG 133 HB3 -0.04 0.12 -0.12 -0.04 1.80 1.71 1u2xA1 ARG 133 HG2 -0.03 -0.01 -0.15 -0.04 1.67 1.44 1u2xA1 ARG 133 HG3 -0.02 -0.06 -0.04 -0.04 1.67 1.51 1u2xA1 ARG 133 HD2 -0.01 -0.09 0.00 -0.04 3.22 3.08 1u2xA1 ARG 133 HD3 0.00 -0.03 0.04 -0.04 3.22 3.19 1u2xA1 LYS 134 H -0.04 0.29 0.01 -0.55 8.42 8.12 1u2xA1 LYS 134 HA -0.04 0.15 0.74 -0.75 4.32 4.42 1u2xA1 LYS 134 HB2 -0.06 0.05 -0.40 -0.04 1.87 1.43 1u2xA1 LYS 134 HB3 -0.05 -0.08 0.02 -0.04 1.79 1.64 1u2xA1 LYS 134 HG2 -0.12 -0.06 -0.19 -0.04 1.46 1.04 1u2xA1 LYS 134 HG3 -0.12 0.02 0.02 -0.04 1.46 1.34 1u2xA1 LYS 134 HD2 -0.11 0.11 -0.08 -0.04 1.69 1.57 1u2xA1 LYS 134 HD3 -0.31 -0.08 -0.11 -0.04 1.68 1.15 1u2xA1 LYS 134 HE2 -0.16 -0.07 -0.04 -0.04 2.99 2.68 1u2xA1 LYS 134 HE3 -0.10 0.01 -0.05 -0.04 2.99 2.81 1u2xA1 VAL 135 H -0.03 0.31 0.14 -0.55 8.24 8.11 1u2xA1 VAL 135 HA 0.01 0.27 0.95 -0.75 4.13 4.61 1u2xA1 VAL 135 HB 0.01 0.03 0.09 -0.04 2.12 2.21 1u2xA1 VAL 135 HG13 0.03 0.01 -0.11 -0.04 0.97 0.86 1u2xA1 VAL 135 HG23 0.01 -0.00 -0.38 -0.04 0.95 0.53 1u2xA1 ILE 136 H 0.04 0.61 0.31 -0.55 8.25 8.66 1u2xA1 ILE 136 HA 0.02 0.21 0.96 -0.75 4.18 4.61 1u2xA1 ILE 136 HB 0.26 -0.04 0.11 -0.04 1.89 2.17 1u2xA1 ILE 136 HG12 -0.21 -0.03 -0.16 -0.04 1.49 1.05 1u2xA1 ILE 136 HG13 -0.06 -0.07 -0.38 -0.04 1.21 0.65 1u2xA1 ILE 136 HG23 0.31 -0.02 -0.25 -0.04 0.93 0.92 1u2xA1 ILE 136 HD13 -0.03 0.01 -0.18 -0.04 0.88 0.64 1u2xA1 ALA 137 H -0.04 0.78 0.32 -0.55 8.40 8.92 1u2xA1 ALA 137 HA -0.24 0.23 1.20 -0.75 4.34 4.78 1u2xA1 ALA 137 HB3 -0.06 -0.03 -0.06 -0.04 1.41 1.22 1u2xA1 TYR 138 H -0.22 0.51 0.35 -0.55 8.29 8.37 1u2xA1 TYR 138 HA -0.24 0.20 0.95 -0.75 4.56 4.71 1u2xA1 TYR 138 HB2 -0.27 0.06 -0.16 -0.04 3.06 2.65 1u2xA1 TYR 138 HB3 -0.35 -0.07 0.06 -0.04 2.98 2.58 1u2xA1 TYR 138 HD2 -0.35 0.02 -0.09 -0.04 7.15 6.69 1u2xA1 TYR 138 HE2 -0.04 0.12 0.04 -0.04 6.85 6.93 1u2xA1 THR 139 H -0.41 0.39 0.16 -0.55 8.28 7.87 1u2xA1 THR 139 HA -0.22 0.25 0.75 -0.75 4.39 4.42 1u2xA1 THR 139 HB -0.03 -0.02 0.00 -0.04 4.32 4.23 1u2xA1 THR 139 HG23 0.02 -0.01 -0.12 -0.04 1.22 1.07 1u2xA1 PRO 140 HA -0.23 0.04 0.66 -0.51 4.44 4.40 1u2xA1 PRO 140 HB2 -0.74 -0.00 0.00 -0.04 2.28 1.50 1u2xA1 PRO 140 HB3 -0.14 0.05 0.18 -0.04 2.02 2.08 1u2xA1 PRO 140 HG2 -1.85 0.02 0.05 -0.04 2.03 0.21 1u2xA1 PRO 140 HG3 -0.50 -0.04 0.17 -0.04 2.03 1.61 1u2xA1 PRO 140 HD2 -0.31 0.21 0.34 -0.04 3.68 3.89 1u2xA1 PRO 140 HD3 -0.02 0.16 0.23 -0.04 3.65 3.98 1u2xA1 PHE 141 H -0.34 0.14 -0.30 -0.55 8.34 7.28 1u2xA1 PHE 141 HA 0.02 0.11 0.90 -0.75 4.62 4.89 1u2xA1 PHE 141 HB2 0.00 -0.02 0.16 -0.04 3.15 3.26 1u2xA1 PHE 141 HB3 0.03 0.16 0.09 -0.04 3.06 3.30 1u2xA1 PHE 141 HD2 0.01 0.06 -0.05 -0.04 7.28 7.26 1u2xA1 PHE 141 HE2 0.00 0.01 -0.09 -0.04 7.38 7.26 1u2xA1 PHE 141 HZ -0.02 -0.06 -0.02 -0.04 7.32 7.18 1u2xA1 LEU 142 H 0.10 0.15 -0.04 -0.55 8.37 8.04 1u2xA1 LEU 142 HA 0.02 0.18 0.75 -0.75 4.35 4.55 1u2xA1 LEU 142 HB2 -0.21 0.08 -0.19 -0.04 1.64 1.28 1u2xA1 LEU 142 HB3 -0.18 -0.02 0.12 -0.04 1.64 1.52 1u2xA1 LEU 142 HG -0.12 -0.10 -0.14 -0.04 1.64 1.24 1u2xA1 LEU 142 HD13 -0.13 0.00 -0.09 -0.04 0.93 0.67 1u2xA1 LEU 142 HD23 -0.93 0.08 -0.25 -0.04 0.89 -0.25 1u2xA1 PRO 143 HA 0.07 0.24 0.70 -0.51 4.44 4.95 1u2xA1 PRO 143 HB2 -0.01 -0.16 -0.07 -0.04 2.28 2.00 1u2xA1 PRO 143 HB3 0.03 0.18 0.05 -0.04 2.02 2.24 1u2xA1 PRO 143 HG2 0.02 -0.15 -0.05 -0.04 2.03 1.81 1u2xA1 PRO 143 HG3 0.05 0.16 -0.14 -0.04 2.03 2.05 1u2xA1 PRO 143 HD2 0.07 0.16 -0.03 -0.04 3.68 3.84 1u2xA1 PRO 143 HD3 0.10 0.25 -0.24 -0.04 3.65 3.72 1u2xA1 LYS 144 H -0.14 0.17 0.07 -0.55 8.42 7.96 1u2xA1 LYS 144 HA -0.37 0.14 0.24 -0.75 4.32 3.59 1u2xA1 LYS 144 HB2 -1.04 0.01 0.08 -0.04 1.87 0.88 1u2xA1 LYS 144 HB3 -0.35 -0.04 0.04 -0.04 1.79 1.40 1u2xA1 LYS 144 HG2 -0.33 0.01 -0.18 -0.04 1.46 0.93 1u2xA1 LYS 144 HG3 -0.93 0.10 0.03 -0.04 1.46 0.62 1u2xA1 LYS 144 HD2 -0.62 -0.01 -0.02 -0.04 1.69 1.01 1u2xA1 LYS 144 HD3 -0.27 -0.02 -0.04 -0.04 1.68 1.30 1u2xA1 LYS 144 HE2 -0.13 0.01 -0.04 -0.04 2.99 2.80 1u2xA1 LYS 144 HE3 -0.09 0.06 -0.01 -0.04 2.99 2.90 1u2xA1 ARG 145 H -0.10 0.04 -0.25 -0.55 8.46 7.59 1u2xA1 ARG 145 HA -0.08 0.12 0.23 -0.75 4.34 3.85 1u2xA1 ARG 145 HB2 -0.06 -0.03 0.02 -0.04 1.90 1.80 1u2xA1 ARG 145 HB3 -0.04 -0.03 -0.10 -0.04 1.80 1.59 1u2xA1 ARG 145 HG2 -0.06 0.01 -0.18 -0.04 1.67 1.40 1u2xA1 ARG 145 HG3 -0.06 0.04 -0.00 -0.04 1.67 1.61 1u2xA1 ARG 145 HD2 -0.03 0.02 -0.05 -0.04 3.22 3.12 1u2xA1 ARG 145 HD3 -0.03 -0.04 -0.08 -0.04 3.22 3.03 1u2xA1 LEU 146 H -0.01 0.15 -0.41 -0.55 8.37 7.55 1u2xA1 LEU 146 HA -0.01 0.07 0.53 -0.75 4.35 4.19 1u2xA1 LEU 146 HB2 0.02 -0.08 -0.03 -0.04 1.64 1.51 1u2xA1 LEU 146 HB3 0.06 0.11 0.04 -0.04 1.64 1.81 1u2xA1 LEU 146 HG 0.24 0.03 -0.32 -0.04 1.64 1.55 1u2xA1 LEU 146 HD13 -0.04 -0.06 -0.22 -0.04 0.93 0.57 1u2xA1 LEU 146 HD23 0.10 0.01 -0.07 -0.04 0.89 0.88 1u2xA1 ALA 147 H 0.03 0.49 -0.11 -0.55 8.40 8.27 1u2xA1 ALA 147 HA 0.18 -0.01 0.11 -0.75 4.34 3.86 1u2xA1 ALA 147 HB3 0.05 0.04 -0.02 -0.04 1.41 1.44 1u2xA1 GLU 148 H 0.02 0.36 -0.47 -0.55 8.60 7.96 1u2xA1 GLU 148 HA 0.06 0.07 0.34 -0.75 4.29 4.00 1u2xA1 GLU 148 HB2 -0.02 0.03 -0.02 -0.04 2.09 2.04 1u2xA1 GLU 148 HB3 -0.00 -0.03 0.06 -0.04 1.99 1.98 1u2xA1 GLU 148 HG2 0.02 0.01 -0.00 -0.04 2.34 2.32 1u2xA1 GLU 148 HG3 -0.05 0.11 0.02 -0.04 2.34 2.39 1u2xA1 LEU 149 H 0.04 0.42 -0.38 -0.55 8.37 7.90 1u2xA1 LEU 149 HA -0.04 0.11 0.65 -0.75 4.35 4.33 1u2xA1 LEU 149 HB2 -0.13 0.12 0.02 -0.04 1.64 1.61 1u2xA1 LEU 149 HB3 -0.15 -0.17 0.05 -0.04 1.64 1.32 1u2xA1 LEU 149 HG -0.05 0.16 -0.02 -0.04 1.64 1.68 1u2xA1 LEU 149 HD13 -0.11 -0.08 -0.26 -0.04 0.93 0.44 1u2xA1 LEU 149 HD23 -0.06 0.00 -0.08 -0.04 0.89 0.71 1u2xA1 PHE 150 H 0.27 0.33 -0.28 -0.55 8.34 8.11 1u2xA1 PHE 150 HA -0.01 0.01 0.70 -0.75 4.62 4.57 1u2xA1 PHE 150 HB2 -0.00 0.10 0.01 -0.04 3.15 3.22 1u2xA1 PHE 150 HB3 0.01 0.06 -0.06 -0.04 3.06 3.02 1u2xA1 PHE 150 HD2 -0.01 0.09 -0.06 -0.04 7.28 7.25 1u2xA1 PHE 150 HE2 -0.02 -0.03 -0.15 -0.04 7.38 7.13 1u2xA1 PHE 150 HZ -0.02 -0.09 -0.16 -0.04 7.32 7.01 1u2xA1 LYS 151 H 0.12 0.05 0.12 -0.55 8.42 8.15 1u2xA1 LYS 151 HA 0.05 0.07 0.41 -0.75 4.32 4.10 1u2xA1 LYS 151 HB2 0.07 -0.07 0.06 -0.04 1.87 1.89 1u2xA1 LYS 151 HB3 0.04 0.21 -0.03 -0.04 1.79 1.97 1u2xA1 LYS 151 HG2 0.02 -0.01 0.06 -0.04 1.46 1.49 1u2xA1 LYS 151 HG3 0.02 -0.08 0.09 -0.04 1.46 1.45 1u2xA1 LYS 151 HD2 0.03 0.06 0.04 -0.04 1.69 1.79 1u2xA1 LYS 151 HD3 0.02 0.07 -0.01 -0.04 1.68 1.72 1u2xA1 LYS 151 HE2 -0.00 -0.14 0.01 -0.04 2.99 2.82 1u2xA1 LYS 151 HE3 0.01 0.19 0.10 -0.04 2.99 3.25 1u2xA1 LYS 152 H 0.04 0.11 0.18 -0.55 8.42 8.20 1u2xA1 LYS 152 HA 0.04 -0.00 0.52 -0.75 4.32 4.12 1u2xA1 LYS 152 HB2 0.03 0.01 0.15 -0.04 1.87 2.02 1u2xA1 LYS 152 HB3 0.02 0.04 -0.07 -0.04 1.79 1.75 1u2xA1 LYS 152 HG2 0.03 -0.04 0.07 -0.04 1.46 1.48 1u2xA1 LYS 152 HG3 0.03 0.03 0.07 -0.04 1.46 1.55 1u2xA1 LYS 152 HD2 0.02 0.02 0.03 -0.04 1.69 1.72 1u2xA1 LYS 152 HD3 0.02 -0.01 0.02 -0.04 1.68 1.66 1u2xA1 LYS 152 HE2 0.02 -0.01 0.02 -0.04 2.99 2.97 1u2xA1 LYS 152 HE3 0.02 0.02 0.03 -0.04 2.99 3.01 1u2xA1 GLY 153 H 0.03 0.07 0.17 -0.55 8.43 8.15 1u2xA1 GLY 153 HA2 0.01 -0.00 0.36 -0.51 4.01 3.87 1u2xA1 GLY 153 HA3 0.02 0.29 0.87 -0.51 4.01 4.68 1u2xA1 VAL 154 H 0.05 0.33 -0.13 -0.55 8.24 7.94 1u2xA1 VAL 154 HA 0.02 0.21 0.71 -0.75 4.13 4.32 1u2xA1 VAL 154 HB 0.03 -0.01 0.12 -0.04 2.12 2.23 1u2xA1 VAL 154 HG13 -0.09 -0.02 -0.17 -0.04 0.97 0.65 1u2xA1 VAL 154 HG23 0.15 0.00 -0.14 -0.04 0.95 0.92 1u2xA1 LEU 155 H 0.00 0.66 0.43 -0.55 8.37 8.92 1u2xA1 LEU 155 HA 0.07 0.12 0.79 -0.75 4.35 4.57 1u2xA1 LEU 155 HB2 -0.03 0.07 0.16 -0.04 1.64 1.80 1u2xA1 LEU 155 HB3 0.11 -0.03 -0.06 -0.04 1.64 1.62 1u2xA1 LEU 155 HG 0.02 -0.06 -0.16 -0.04 1.64 1.40 1u2xA1 LEU 155 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.81 1u2xA1 LEU 155 HD23 -0.25 -0.01 -0.08 -0.04 0.89 0.51 1u2xA1 TYR 156 H 0.22 0.62 0.31 -0.55 8.29 8.90 1u2xA1 TYR 156 HA 0.07 0.33 0.90 -0.75 4.56 5.11 1u2xA1 TYR 156 HB2 -0.12 -0.09 -0.12 -0.04 3.06 2.69 1u2xA1 TYR 156 HB3 -0.02 -0.03 0.00 -0.04 2.98 2.89 1u2xA1 TYR 156 HD2 -0.10 -0.02 -0.16 -0.04 7.15 6.82 1u2xA1 TYR 156 HE2 -0.16 -0.18 0.04 -0.04 6.85 6.50 1u2xA1 PRO 157 HA -0.26 0.24 0.79 -0.51 4.44 4.70 1u2xA1 PRO 157 HB2 -0.17 -0.00 -0.07 -0.04 2.28 2.00 1u2xA1 PRO 157 HB3 -0.03 0.03 0.01 -0.04 2.02 1.99 1u2xA1 PRO 157 HG2 -0.12 -0.05 0.08 -0.04 2.03 1.90 1u2xA1 PRO 157 HG3 0.13 0.02 -0.03 -0.04 2.03 2.11 1u2xA1 PRO 157 HD2 -0.90 0.11 0.27 -0.04 3.68 3.12 1u2xA1 PRO 157 HD3 0.00 0.18 0.11 -0.04 3.65 3.90 1u2xA1 VAL 158 H -0.19 0.81 0.40 -0.55 8.24 8.70 1u2xA1 VAL 158 HA 0.03 0.09 0.67 -0.75 4.13 4.16 1u2xA1 VAL 158 HB 0.02 -0.01 0.05 -0.04 2.12 2.13 1u2xA1 VAL 158 HG13 0.18 0.02 -0.22 -0.04 0.97 0.91 1u2xA1 VAL 158 HG23 -0.05 0.00 -0.26 -0.04 0.95 0.60 1u2xA1 VAL 159 H -0.03 0.13 0.08 -0.55 8.24 7.88 1u2xA1 VAL 159 HA -0.31 0.31 0.73 -0.75 4.13 4.10 1u2xA1 VAL 159 HB 0.00 -0.07 0.05 -0.04 2.12 2.06 1u2xA1 VAL 159 HG13 -0.04 -0.03 -0.25 -0.04 0.97 0.61 1u2xA1 VAL 159 HG23 0.01 0.02 -0.24 -0.04 0.95 0.70 1u2xA1 GLU 160 H -0.18 0.91 0.17 -0.55 8.60 8.96 1u2xA1 GLU 160 HA -0.05 0.09 0.84 -0.75 4.29 4.41 1u2xA1 GLU 160 HB2 -0.10 0.03 -0.20 -0.04 2.09 1.77 1u2xA1 GLU 160 HB3 -0.07 0.03 -0.07 -0.04 1.99 1.84 1u2xA1 GLU 160 HG2 -0.04 -0.04 -0.02 -0.04 2.34 2.20 1u2xA1 GLU 160 HG3 -0.04 0.05 -0.10 -0.04 2.34 2.20 1u2xA1 ASN 161 H -0.02 0.17 0.10 -0.55 8.53 8.23 1u2xA1 ASN 161 HA -0.01 0.02 0.35 -0.75 4.76 4.37 1u2xA1 ASN 161 HB2 -0.02 -0.03 -0.13 -0.04 2.88 2.66 1u2xA1 ASN 161 HB3 -0.03 0.20 0.01 -0.04 2.79 2.94 1u2xA1 ASN 161 HD21 -0.01 -0.02 0.03 -0.04 7.03 7.00 1u2xA1 ASN 161 HD22 -0.01 0.04 0.04 -0.04 7.74 7.77 1u2xA1 GLY 162 H -0.01 0.03 -0.30 -0.55 8.43 7.61 1u2xA1 GLY 162 HA2 0.06 -0.02 0.20 -0.51 4.01 3.74 1u2xA1 GLY 162 HA3 0.04 0.07 0.24 -0.51 4.01 3.85 1u2xA1 GLU 163 H -0.11 0.33 -0.56 -0.55 8.60 7.72 1u2xA1 GLU 163 HA -0.18 0.18 0.93 -0.75 4.29 4.47 1u2xA1 GLU 163 HB2 -0.11 0.10 -0.06 -0.04 2.09 1.98 1u2xA1 GLU 163 HB3 -0.12 0.02 0.02 -0.04 1.99 1.87 1u2xA1 GLU 163 HG2 0.01 0.01 -0.09 -0.04 2.34 2.23 1u2xA1 GLU 163 HG3 -0.02 0.14 -0.22 -0.04 2.34 2.21 1u2xA1 LEU 164 H -0.58 0.13 0.14 -0.55 8.37 7.51 1u2xA1 LEU 164 HA -0.68 0.16 0.60 -0.75 4.35 3.68 1u2xA1 LEU 164 HB2 -0.62 -0.05 0.09 -0.04 1.64 1.02 1u2xA1 LEU 164 HB3 -0.28 -0.02 0.13 -0.04 1.64 1.42 1u2xA1 LEU 164 HG -0.59 0.00 -0.43 -0.04 1.64 0.58 1u2xA1 LEU 164 HD13 -0.49 0.03 -0.05 -0.04 0.93 0.38 1u2xA1 LEU 164 HD23 -0.13 0.00 -0.16 -0.04 0.89 0.56 1u2xA1 GLN 165 H -0.34 0.70 0.42 -0.55 8.47 8.71 1u2xA1 GLN 165 HA -0.21 0.15 0.51 -0.75 4.36 4.05 1u2xA1 GLN 165 HB2 -0.11 -0.06 -0.04 -0.04 2.15 1.90 1u2xA1 GLN 165 HB3 -0.05 0.07 0.11 -0.04 2.02 2.10 1u2xA1 GLN 165 HG2 -0.14 -0.00 -0.48 -0.04 2.40 1.75 1u2xA1 GLN 165 HG3 -0.07 -0.06 -0.09 -0.04 2.39 2.13 1u2xA1 GLN 165 HE21 -0.04 -0.05 -0.02 -0.04 6.97 6.83 1u2xA1 GLN 165 HE22 -0.07 -0.04 -0.12 -0.04 7.69 7.42 1u2xA1 PHE 166 H 0.09 0.19 0.15 -0.55 8.34 8.23 1u2xA1 PHE 166 HA 0.02 0.28 0.89 -0.75 4.62 5.05 1u2xA1 PHE 166 HB2 0.00 -0.02 0.08 -0.04 3.15 3.17 1u2xA1 PHE 166 HB3 0.02 -0.00 -0.02 -0.04 3.06 3.02 1u2xA1 PHE 166 HD2 0.01 -0.02 -0.21 -0.04 7.28 7.03 1u2xA1 PHE 166 HE2 0.03 0.02 -0.14 -0.04 7.38 7.25 1u2xA1 PHE 166 HZ 0.01 0.04 -0.12 -0.04 7.32 7.21 1u2xA1 LYS 167 H 0.17 0.67 0.27 -0.55 8.42 8.98 1u2xA1 LYS 167 HA 0.07 0.16 0.62 -0.75 4.32 4.41 1u2xA1 LYS 167 HB2 0.07 0.00 -0.12 -0.04 1.87 1.79 1u2xA1 LYS 167 HB3 0.02 0.07 -0.11 -0.04 1.79 1.73 1u2xA1 LYS 167 HG2 0.01 0.03 -0.04 -0.04 1.46 1.42 1u2xA1 LYS 167 HG3 0.02 -0.06 -0.37 -0.04 1.46 1.02 1u2xA1 LYS 167 HD2 -0.01 -0.00 -0.11 -0.04 1.69 1.52 1u2xA1 LYS 167 HD3 -0.03 0.08 -0.12 -0.04 1.68 1.57 1u2xA1 LYS 167 HE2 -0.02 -0.02 -0.06 -0.04 2.99 2.85 1u2xA1 LYS 167 HE3 -0.03 -0.05 -0.12 -0.04 2.99 2.76 1u2xA1 PRO 168 HA 0.03 0.20 0.53 -0.51 4.44 4.69 1u2xA1 PRO 168 HB2 0.02 -0.09 0.04 -0.04 2.28 2.22 1u2xA1 PRO 168 HB3 0.03 0.04 0.11 -0.04 2.02 2.15 1u2xA1 PRO 168 HG2 0.02 0.04 0.07 -0.04 2.03 2.12 1u2xA1 PRO 168 HG3 0.03 0.08 0.06 -0.04 2.03 2.16 1u2xA1 PRO 168 HD2 0.02 0.10 0.16 -0.04 3.68 3.92 1u2xA1 PRO 168 HD3 0.04 0.18 0.14 -0.04 3.65 3.97 1u2xA1 ILE 169 H -0.01 0.67 0.33 -0.55 8.25 8.69 1u2xA1 ILE 169 HA -0.07 0.06 0.22 -0.75 4.18 3.63 1u2xA1 ILE 169 HB -0.15 0.08 -0.16 -0.04 1.89 1.62 1u2xA1 ILE 169 HG12 -0.45 -0.03 -0.13 -0.04 1.49 0.84 1u2xA1 ILE 169 HG13 -0.47 -0.03 -0.01 -0.04 1.21 0.66 1u2xA1 ILE 169 HG23 -0.20 0.05 -0.01 -0.04 0.93 0.72 1u2xA1 ILE 169 HD13 -1.03 0.01 -0.14 -0.04 0.88 -0.32 1u2xA1 GLN 170 H 0.01 0.10 -0.32 -0.55 8.47 7.71 1u2xA1 GLN 170 HA 0.07 0.07 0.10 -0.75 4.36 3.84 1u2xA1 GLN 170 HB2 0.05 -0.05 -0.08 -0.04 2.15 2.03 1u2xA1 GLN 170 HB3 0.07 -0.03 -0.04 -0.04 2.02 1.98 1u2xA1 GLN 170 HG2 0.06 0.04 -0.02 -0.04 2.40 2.45 1u2xA1 GLN 170 HG3 0.09 0.31 -0.02 -0.04 2.39 2.73 1u2xA1 GLN 170 HE21 0.08 0.15 -0.59 -0.04 6.97 6.56 1u2xA1 GLN 170 HE22 0.11 0.75 -0.31 -0.04 7.69 8.21 1u2xA1 GLU 171 H 0.01 0.50 -0.60 -0.55 8.60 7.97 1u2xA1 GLU 171 HA 0.06 0.13 0.80 -0.75 4.29 4.52 1u2xA1 GLU 171 HB2 -0.01 0.11 0.00 -0.04 2.09 2.16 1u2xA1 GLU 171 HB3 -0.04 -0.02 0.12 -0.04 1.99 2.01 1u2xA1 GLU 171 HG2 0.04 0.00 -0.05 -0.04 2.34 2.29 1u2xA1 GLU 171 HG3 0.04 -0.09 -0.27 -0.04 2.34 1.98 1u2xA1 ALA 172 H -0.08 0.45 -0.24 -0.55 8.40 7.98 1u2xA1 ALA 172 HA -0.15 0.13 0.63 -0.75 4.34 4.20 1u2xA1 ALA 172 HB3 -0.13 0.01 -0.07 -0.04 1.41 1.18 1u2xA1 TYR 173 H -0.08 0.05 -0.29 -0.55 8.29 7.42 1u2xA1 TYR 173 HA -0.16 0.17 0.33 -0.75 4.56 4.14 1u2xA1 TYR 173 HB2 -0.05 -0.15 -0.25 -0.04 3.06 2.57 1u2xA1 TYR 173 HB3 -0.08 0.04 -0.18 -0.04 2.98 2.72 1u2xA1 TYR 173 HD2 -0.03 0.08 -0.26 -0.04 7.15 6.90 1u2xA1 TYR 173 HE2 -0.01 0.02 -0.02 -0.04 6.85 6.80 1u2xA1 ARG 174 H 0.09 0.63 0.32 -0.55 8.46 8.95 1u2xA1 ARG 174 HA 0.04 0.16 0.89 -0.75 4.34 4.68 1u2xA1 ARG 174 HB2 0.08 -0.08 0.13 -0.04 1.90 1.98 1u2xA1 ARG 174 HB3 0.07 0.03 -0.11 -0.04 1.80 1.76 1u2xA1 ARG 174 HG2 0.04 0.00 0.07 -0.04 1.67 1.73 1u2xA1 ARG 174 HG3 0.03 0.16 -0.05 -0.04 1.67 1.77 1u2xA1 ARG 174 HD2 0.09 -0.04 0.01 -0.04 3.22 3.24 1u2xA1 ARG 174 HD3 0.09 -0.01 0.03 -0.04 3.22 3.29 1u2xA1 GLU 175 H 0.11 0.22 0.09 -0.55 8.60 8.47 1u2xA1 GLU 175 HA 0.12 -0.06 0.39 -0.75 4.29 3.99 1u2xA1 GLU 175 HB2 0.08 0.04 0.15 -0.04 2.09 2.32 1u2xA1 GLU 175 HB3 0.07 0.03 -0.09 -0.04 1.99 1.96 1u2xA1 GLU 175 HG2 0.09 -0.04 0.04 -0.04 2.34 2.39 1u2xA1 GLU 175 HG3 0.25 0.03 0.01 -0.04 2.34 2.58 1u2xA1 GLY 176 H 0.05 0.07 0.22 -0.55 8.43 8.23 1u2xA1 GLY 176 HA2 0.04 -0.02 0.35 -0.51 4.01 3.87 1u2xA1 GLY 176 HA3 0.05 0.16 0.70 -0.51 4.01 4.41 1u2xA1 ASP 177 H 0.08 0.40 -0.19 -0.55 8.40 8.13 1u2xA1 ASP 177 HA 0.09 0.09 0.41 -0.75 4.63 4.46 1u2xA1 ASP 177 HB2 0.10 0.12 -0.09 -0.04 2.71 2.80 1u2xA1 ASP 177 HB3 0.15 0.03 -0.05 -0.04 2.70 2.78 1u2xA1 PRO 178 HA 0.00 0.02 0.43 -0.51 4.44 4.39 1u2xA1 PRO 178 HB2 -0.60 0.04 -0.08 -0.04 2.28 1.60 1u2xA1 PRO 178 HB3 -0.16 -0.10 -0.04 -0.04 2.02 1.68 1u2xA1 PRO 178 HG2 -0.38 0.11 0.06 -0.04 2.03 1.77 1u2xA1 PRO 178 HG3 -0.08 0.03 0.08 -0.04 2.03 2.02 1u2xA1 PRO 178 HD2 0.10 0.09 0.20 -0.04 3.68 4.03 1u2xA1 PRO 178 HD3 0.07 0.15 0.24 -0.04 3.65 4.08 1u2xA1 LEU 179 H 0.10 0.12 0.09 -0.55 8.37 8.14 1u2xA1 LEU 179 HA 0.06 0.16 0.77 -0.75 4.35 4.59 1u2xA1 LEU 179 HB2 0.04 0.10 -0.09 -0.04 1.64 1.65 1u2xA1 LEU 179 HB3 0.07 -0.02 0.17 -0.04 1.64 1.81 1u2xA1 LEU 179 HG 0.05 -0.01 -0.16 -0.04 1.64 1.48 1u2xA1 LEU 179 HD13 0.01 -0.00 -0.12 -0.04 0.93 0.77 1u2xA1 LEU 179 HD23 0.03 0.00 -0.06 -0.04 0.89 0.82 1u2xA1 LYS 180 H 0.04 0.27 0.12 -0.55 8.42 8.30 1u2xA1 LYS 180 HA -0.03 0.08 0.68 -0.75 4.32 4.29 1u2xA1 LYS 180 HB2 -0.03 0.03 0.08 -0.04 1.87 1.91 1u2xA1 LYS 180 HB3 -0.00 0.02 0.27 -0.04 1.79 2.03 1u2xA1 LYS 180 HG2 -0.08 -0.06 -0.21 -0.04 1.46 1.06 1u2xA1 LYS 180 HG3 -0.20 -0.03 -0.01 -0.04 1.46 1.18 1u2xA1 LYS 180 HD2 -0.06 0.11 0.02 -0.04 1.69 1.72 1u2xA1 LYS 180 HD3 -0.03 -0.02 -0.04 -0.04 1.68 1.56 1u2xA1 LYS 180 HE2 -0.09 -0.09 -0.06 -0.04 2.99 2.71 1u2xA1 LYS 180 HE3 -0.13 0.17 -0.01 -0.04 2.99 2.98 1u2xA1 ILE 181 H 0.04 0.25 0.22 -0.55 8.25 8.21 1u2xA1 ILE 181 HA -0.08 0.27 1.02 -0.75 4.18 4.64 1u2xA1 ILE 181 HB -0.01 -0.01 0.08 -0.04 1.89 1.91 1u2xA1 ILE 181 HG12 -0.07 0.03 -0.23 -0.04 1.49 1.19 1u2xA1 ILE 181 HG13 0.01 -0.11 -0.68 -0.04 1.21 0.39 1u2xA1 ILE 181 HG23 -0.20 0.01 -0.20 -0.04 0.93 0.50 1u2xA1 ILE 181 HD13 -0.04 0.00 -0.13 -0.04 0.88 0.68 1u2xA1 ASN 182 H -0.11 0.63 0.39 -0.55 8.53 8.89 1u2xA1 ASN 182 HA -0.10 0.25 1.11 -0.75 4.76 5.27 1u2xA1 ASN 182 HB2 -0.10 -0.02 0.12 -0.04 2.88 2.85 1u2xA1 ASN 182 HB3 -0.09 0.02 0.05 -0.04 2.79 2.72 1u2xA1 ASN 182 HD21 -0.07 0.01 -0.07 -0.04 7.03 6.85 1u2xA1 ASN 182 HD22 -0.08 -0.01 -0.07 -0.04 7.74 7.54 1u2xA1 ARG 183 H -0.15 0.62 0.33 -0.55 8.46 8.71 1u2xA1 ARG 183 HA -0.26 0.32 1.14 -0.75 4.34 4.78 1u2xA1 ARG 183 HB2 -0.30 -0.06 0.12 -0.04 1.90 1.62 1u2xA1 ARG 183 HB3 -0.60 0.03 -0.10 -0.04 1.80 1.10 1u2xA1 ARG 183 HG2 -0.25 0.03 -0.15 -0.04 1.67 1.26 1u2xA1 ARG 183 HG3 -0.28 -0.05 -0.44 -0.04 1.67 0.85 1u2xA1 ARG 183 HD2 -0.94 -0.01 -0.08 -0.04 3.22 2.16 1u2xA1 ARG 183 HD3 -0.85 -0.00 -0.12 -0.04 3.22 2.21 1u2xA1 ILE 184 H -0.26 0.98 0.46 -0.55 8.25 8.89 1u2xA1 ILE 184 HA -0.04 0.12 0.88 -0.75 4.18 4.39 1u2xA1 ILE 184 HB -0.11 -0.03 0.12 -0.04 1.89 1.82 1u2xA1 ILE 184 HG12 -0.11 -0.03 -0.26 -0.04 1.49 1.05 1u2xA1 ILE 184 HG13 -0.08 0.00 -0.14 -0.04 1.21 0.95 1u2xA1 ILE 184 HG23 -0.03 -0.00 -0.19 -0.04 0.93 0.67 1u2xA1 ILE 184 HD13 -0.06 -0.00 -0.16 -0.04 0.88 0.62 1u2xA1 PHE 185 H 0.31 0.96 0.36 -0.55 8.34 9.41 1u2xA1 PHE 185 HA 0.05 0.21 1.10 -0.75 4.62 5.22 1u2xA1 PHE 185 HB2 0.34 0.01 0.25 -0.04 3.15 3.71 1u2xA1 PHE 185 HB3 0.17 0.02 0.00 -0.04 3.06 3.21 1u2xA1 PHE 185 HD2 0.08 0.11 -0.09 -0.04 7.28 7.34 1u2xA1 PHE 185 HE2 -0.82 -0.01 -0.13 -0.04 7.38 6.38 1u2xA1 PHE 185 HZ -0.37 -0.02 -0.13 -0.04 7.32 6.76 1u2xA1 GLU 186 H 0.08 0.65 0.33 -0.55 8.60 9.11 1u2xA1 GLU 186 HA -0.02 0.26 0.97 -0.75 4.29 4.75 1u2xA1 GLU 186 HB2 0.01 -0.02 0.16 -0.04 2.09 2.19 1u2xA1 GLU 186 HB3 -0.02 -0.01 -0.00 -0.04 1.99 1.92 1u2xA1 GLU 186 HG2 -0.07 0.05 -0.01 -0.04 2.34 2.26 1u2xA1 GLU 186 HG3 -0.03 -0.05 -0.12 -0.04 2.34 2.10 1u2xA1 PHE 187 H -0.38 0.69 0.28 -0.55 8.34 8.38 1u2xA1 PHE 187 HA 0.05 0.13 0.81 -0.75 4.62 4.85 1u2xA1 PHE 187 HB2 0.05 0.09 -0.07 -0.04 3.15 3.17 1u2xA1 PHE 187 HB3 0.05 -0.04 -0.05 -0.04 3.06 2.97 1u2xA1 PHE 187 HD2 0.08 0.04 -0.28 -0.04 7.28 7.09 1u2xA1 PHE 187 HE2 0.10 0.07 -0.60 -0.04 7.38 6.91 1u2xA1 PHE 187 HZ 0.08 0.01 -0.58 -0.04 7.32 6.80 1u2xA1 ARG 188 H 0.13 0.18 0.10 -0.55 8.46 8.32 1u2xA1 ARG 188 HA 0.01 0.08 1.07 -0.75 4.34 4.75 1u2xA1 ARG 188 HB2 0.03 0.12 0.06 -0.04 1.90 2.06 1u2xA1 ARG 188 HB3 0.00 -0.03 0.05 -0.04 1.80 1.78 1u2xA1 ARG 188 HG2 0.05 -0.05 0.01 -0.04 1.67 1.64 1u2xA1 ARG 188 HG3 0.06 0.00 0.03 -0.04 1.67 1.72 1u2xA1 ARG 188 HD2 0.03 0.05 -0.00 -0.04 3.22 3.25 1u2xA1 ARG 188 HD3 0.01 0.00 -0.00 -0.04 3.22 3.19 1u2xA1 LYS 189 H 0.06 0.01 -0.14 -0.55 8.42 7.79 1u2xA1 LYS 189 HA 0.10 0.27 0.29 -0.75 4.32 4.23 1u2xA1 LYS 189 HB2 0.07 0.07 -0.29 -0.04 1.87 1.68 1u2xA1 LYS 189 HB3 0.04 -0.18 0.04 -0.04 1.79 1.64 1u2xA1 LYS 189 HG2 0.04 -0.07 -0.32 -0.04 1.46 1.06 1u2xA1 LYS 189 HG3 0.04 0.28 0.09 -0.04 1.46 1.82 1u2xA1 LYS 189 HD2 0.03 -0.08 0.08 -0.04 1.69 1.68 1u2xA1 LYS 189 HD3 0.02 -0.10 -0.03 -0.04 1.68 1.53 1u2xA1 LYS 189 HE2 0.02 -0.03 0.02 -0.04 2.99 2.96 1u2xA1 LYS 189 HE3 0.02 0.12 0.10 -0.04 2.99 3.19 1u2xA1 GLY 190 H 0.06 0.46 0.12 -0.55 8.43 8.52 1u2xA1 GLY 190 HA2 0.03 -0.02 0.35 -0.51 4.01 3.86 1u2xA1 GLY 190 HA3 0.04 0.12 0.81 -0.51 4.01 4.47 1u2xA1 LEU 191 H 0.07 0.29 -0.21 -0.55 8.37 7.98 1u2xA1 LEU 191 HA 0.07 -0.07 0.43 -0.75 4.35 4.03 1u2xA1 LEU 191 HB2 0.13 0.08 0.07 -0.04 1.64 1.88 1u2xA1 LEU 191 HB3 0.15 -0.00 -0.11 -0.04 1.64 1.64 1u2xA1 LEU 191 HG 0.08 0.04 0.08 -0.04 1.64 1.79 1u2xA1 LEU 191 HD13 0.12 0.03 0.09 -0.04 0.93 1.13 1u2xA1 LEU 191 HD23 0.07 -0.04 0.05 -0.04 0.89 0.93 1u2xA1 LYS 192 H 0.07 0.11 0.27 -0.55 8.42 8.31 1u2xA1 LYS 192 HA -0.01 0.41 0.81 -0.75 4.32 4.77 1u2xA1 LYS 192 HB2 0.00 -0.08 0.04 -0.04 1.87 1.79 1u2xA1 LYS 192 HB3 -0.07 -0.02 0.01 -0.04 1.79 1.67 1u2xA1 LYS 192 HG2 -0.03 -0.01 -0.06 -0.04 1.46 1.33 1u2xA1 LYS 192 HG3 0.01 0.13 -0.10 -0.04 1.46 1.46 1u2xA1 LYS 192 HD2 -0.02 -0.04 -0.03 -0.04 1.69 1.56 1u2xA1 LYS 192 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.60 1u2xA1 LYS 192 HE2 0.01 0.03 -0.00 -0.04 2.99 2.98 1u2xA1 LYS 192 HE3 0.01 -0.04 0.02 -0.04 2.99 2.94 1u2xA1 PHE 193 H -0.35 0.56 0.24 -0.55 8.34 8.24 1u2xA1 PHE 193 HA 0.00 0.09 0.45 -0.75 4.62 4.41 1u2xA1 PHE 193 HB2 -0.00 -0.06 0.11 -0.04 3.15 3.16 1u2xA1 PHE 193 HB3 0.00 0.01 -0.04 -0.04 3.06 2.99 1u2xA1 PHE 193 HD2 -0.02 0.01 -0.31 -0.04 7.28 6.92 1u2xA1 PHE 193 HE2 -0.07 0.01 -0.23 -0.04 7.38 7.05 1u2xA1 PHE 193 HZ -0.11 0.03 -0.14 -0.04 7.32 7.06 1u2xA1 LYS 194 H 0.24 0.20 0.12 -0.55 8.42 8.42 1u2xA1 LYS 194 HA -0.14 0.27 0.73 -0.75 4.32 4.43 1u2xA1 LYS 194 HB2 -0.01 0.16 -0.32 -0.04 1.87 1.66 1u2xA1 LYS 194 HB3 -0.04 0.00 -0.20 -0.04 1.79 1.52 1u2xA1 LYS 194 HG2 0.05 -0.11 -0.08 -0.04 1.46 1.27 1u2xA1 LYS 194 HG3 0.05 -0.02 -0.02 -0.04 1.46 1.43 1u2xA1 LYS 194 HD2 -0.00 0.02 -0.11 -0.04 1.69 1.56 1u2xA1 LYS 194 HD3 0.02 -0.06 -0.06 -0.04 1.68 1.53 1u2xA1 LYS 194 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 1u2xA1 LYS 194 HE3 0.01 0.12 0.03 -0.04 2.99 3.10 1u2xA1 LEU 195 H -0.04 0.60 -0.07 -0.55 8.37 8.32 1u2xA1 LEU 195 HA 0.10 0.12 0.71 -0.75 4.35 4.52 1u2xA1 LEU 195 HB2 0.13 0.03 -0.06 -0.04 1.64 1.70 1u2xA1 LEU 195 HB3 0.01 0.04 0.14 -0.04 1.64 1.79 1u2xA1 LEU 195 HG 0.03 -0.07 -0.02 -0.04 1.64 1.54 1u2xA1 LEU 195 HD13 0.06 0.00 -0.02 -0.04 0.93 0.93 1u2xA1 LEU 195 HD23 0.02 -0.00 -0.04 -0.04 0.89 0.83 1u2xA1 GLY 196 H 0.05 0.27 -0.16 -0.55 8.43 8.05 1u2xA1 GLY 196 HA2 0.02 0.07 0.28 -0.51 4.01 3.87 1u2xA1 GLY 196 HA3 0.02 -0.00 0.67 -0.51 4.01 4.18 1u2xA1 ASP 197 H -0.00 0.10 0.15 -0.55 8.40 8.10 1u2xA1 ASP 197 HA -0.01 0.16 0.61 -0.75 4.63 4.64 1u2xA1 ASP 197 HB2 -0.01 0.02 0.04 -0.04 2.71 2.72 1u2xA1 ASP 197 HB3 -0.00 -0.01 0.06 -0.04 2.70 2.71 1u2xA1 GLU 198 H -0.02 0.10 -0.05 -0.55 8.60 8.08 1u2xA1 GLU 198 HA -0.04 0.02 0.43 -0.75 4.29 3.94 1u2xA1 GLU 198 HB2 -0.03 -0.05 0.11 -0.04 2.09 2.07 1u2xA1 GLU 198 HB3 -0.04 0.07 0.14 -0.04 1.99 2.13 1u2xA1 GLU 198 HG2 -0.09 0.11 -0.31 -0.04 2.34 2.00 1u2xA1 GLU 198 HG3 -0.06 0.02 -0.01 -0.04 2.34 2.25 1u2xA1 THR 199 H -0.06 0.09 0.23 -0.55 8.28 7.99 1u2xA1 THR 199 HA -0.13 0.15 0.63 -0.75 4.39 4.28 1u2xA1 THR 199 HB -0.07 -0.04 0.08 -0.04 4.32 4.25 1u2xA1 THR 199 HG23 -0.08 -0.00 -0.02 -0.04 1.22 1.07 1u2xA1 ILE 200 H -0.31 0.40 0.22 -0.55 8.25 8.02 1u2xA1 ILE 200 HA -0.21 0.10 0.77 -0.75 4.18 4.08 1u2xA1 ILE 200 HB -1.12 -0.08 -0.08 -0.04 1.89 0.57 1u2xA1 ILE 200 HG12 -0.19 0.10 -0.06 -0.04 1.49 1.30 1u2xA1 ILE 200 HG13 -0.26 0.03 -0.72 -0.04 1.21 0.21 1u2xA1 ILE 200 HG23 -0.28 0.01 -0.27 -0.04 0.93 0.35 1u2xA1 ILE 200 HD13 -0.13 -0.03 -0.12 -0.04 0.88 0.56 1u2xA1 GLU 201 H -0.12 0.17 0.13 -0.55 8.60 8.23 1u2xA1 GLU 201 HA -0.05 0.28 0.94 -0.75 4.29 4.72 1u2xA1 GLU 201 HB2 -0.01 0.11 -0.01 -0.04 2.09 2.14 1u2xA1 GLU 201 HB3 -0.04 -0.11 0.01 -0.04 1.99 1.81 1u2xA1 GLU 201 HG2 -0.04 0.01 0.03 -0.04 2.34 2.29 1u2xA1 GLU 201 HG3 -0.01 0.05 -0.20 -0.04 2.34 2.13 1u2xA1 ILE 202 H 0.05 0.47 0.13 -0.55 8.25 8.35 1u2xA1 ILE 202 HA 0.03 0.34 0.65 -0.75 4.18 4.45 1u2xA1 ILE 202 HB 0.13 -0.09 0.08 -0.04 1.89 1.96 1u2xA1 ILE 202 HG12 0.05 0.15 -0.10 -0.04 1.49 1.54 1u2xA1 ILE 202 HG13 0.17 -0.07 -0.26 -0.04 1.21 1.01 1u2xA1 ILE 202 HG23 0.23 0.01 -0.24 -0.04 0.93 0.88 1u2xA1 ILE 202 HD13 0.18 -0.05 -0.13 -0.04 0.88 0.83 1u2xA1 PRO 203 HA 0.03 -0.03 0.46 -0.51 4.44 4.39 1u2xA1 PRO 203 HB2 0.05 0.05 0.11 -0.04 2.28 2.44 1u2xA1 PRO 203 HB3 0.02 -0.08 0.09 -0.04 2.02 2.01 1u2xA1 PRO 203 HG2 0.01 0.23 -0.11 -0.04 2.03 2.12 1u2xA1 PRO 203 HG3 -0.00 -0.06 0.09 -0.04 2.03 2.02 1u2xA1 PRO 203 HD2 0.02 0.15 0.07 -0.04 3.68 3.88 1u2xA1 PRO 203 HD3 -0.00 0.40 0.37 -0.04 3.65 4.37 1u2xA1 ASN 204 H 0.13 0.24 0.05 -0.55 8.53 8.41 1u2xA1 ASN 204 HA 0.06 0.07 0.90 -0.75 4.76 5.04 1u2xA1 ASN 204 HB2 0.12 0.43 0.14 -0.04 2.88 3.52 1u2xA1 ASN 204 HB3 0.05 -0.15 0.18 -0.04 2.79 2.83 1u2xA1 ASN 204 HD21 0.05 -0.06 0.01 -0.04 7.03 7.00 1u2xA1 ASN 204 HD22 0.11 0.77 0.15 -0.04 7.74 8.73 1u2xA1 SER 205 H 0.01 0.04 0.20 -0.55 8.46 8.17 1u2xA1 SER 205 HA -0.06 0.21 0.88 -0.75 4.49 4.77 1u2xA1 SER 205 HB2 -0.06 -0.02 0.17 -0.04 3.95 3.99 1u2xA1 SER 205 HB3 -0.15 -0.03 0.24 -0.04 3.93 3.95 1u2xA1 GLY 206 H -0.58 0.27 0.30 -0.55 8.43 7.88 1u2xA1 GLY 206 HA2 -0.30 -0.04 0.31 -0.51 4.01 3.47 1u2xA1 GLY 206 HA3 -0.61 0.23 0.54 -0.51 4.01 3.65 1u2xA1 ARG 207 H -0.06 0.19 0.20 -0.55 8.46 8.24 1u2xA1 ARG 207 HA 0.05 0.42 1.07 -0.75 4.34 5.13 1u2xA1 ARG 207 HB2 0.05 -0.02 -0.07 -0.04 1.90 1.82 1u2xA1 ARG 207 HB3 -0.05 -0.01 -0.12 -0.04 1.80 1.57 1u2xA1 ARG 207 HG2 0.03 -0.02 0.11 -0.04 1.67 1.74 1u2xA1 ARG 207 HG3 0.01 -0.03 -0.11 -0.04 1.67 1.50 1u2xA1 ARG 207 HD2 -0.05 0.01 -0.08 -0.04 3.22 3.05 1u2xA1 ARG 207 HD3 -0.02 -0.00 -0.03 -0.04 3.22 3.13 1u2xA1 PHE 208 H 0.51 0.63 0.33 -0.55 8.34 9.26 1u2xA1 PHE 208 HA 0.21 0.26 0.97 -0.75 4.62 5.31 1u2xA1 PHE 208 HB2 0.18 0.07 -0.02 -0.04 3.15 3.34 1u2xA1 PHE 208 HB3 0.25 -0.07 0.14 -0.04 3.06 3.34 1u2xA1 PHE 208 HD2 0.14 -0.00 -0.11 -0.04 7.28 7.26 1u2xA1 PHE 208 HE2 0.21 0.00 -0.20 -0.04 7.38 7.35 1u2xA1 PHE 208 HZ 0.06 -0.02 -0.20 -0.04 7.32 7.11 1u2xA1 ILE 209 H -0.33 0.60 0.30 -0.55 8.25 8.27 1u2xA1 ILE 209 HA -0.00 0.27 1.08 -0.75 4.18 4.77 1u2xA1 ILE 209 HB -0.10 -0.06 0.20 -0.04 1.89 1.89 1u2xA1 ILE 209 HG12 -0.01 -0.02 -0.16 -0.04 1.49 1.25 1u2xA1 ILE 209 HG13 -0.01 0.14 -0.13 -0.04 1.21 1.16 1u2xA1 ILE 209 HG23 -0.07 -0.02 -0.23 -0.04 0.93 0.56 1u2xA1 ILE 209 HD13 -0.03 -0.02 -0.08 -0.04 0.88 0.71 1u2xA1 VAL 210 H -0.03 0.79 0.36 -0.55 8.24 8.81 1u2xA1 VAL 210 HA -0.06 0.41 1.12 -0.75 4.13 4.84 1u2xA1 VAL 210 HB -0.11 -0.07 0.20 -0.04 2.12 2.11 1u2xA1 VAL 210 HG13 0.10 0.01 -0.13 -0.04 0.97 0.91 1u2xA1 VAL 210 HG23 0.30 0.02 -0.17 -0.04 0.95 1.07 1u2xA1 SER 211 H -0.04 0.40 0.11 -0.55 8.46 8.38 1u2xA1 SER 211 HA -0.06 0.03 0.70 -0.75 4.49 4.40 1u2xA1 SER 211 HB2 -0.04 0.01 -0.02 -0.04 3.95 3.86 1u2xA1 SER 211 HB3 -0.05 0.10 -0.17 -0.04 3.93 3.77 1u2xA1 ALA 212 H -0.06 0.13 0.16 -0.55 8.40 8.08 1u2xA1 ALA 212 HA 0.03 0.03 0.62 -0.75 4.34 4.27 1u2xA1 ALA 212 HB3 -0.21 0.03 0.10 -0.04 1.41 1.29 1u2xA1 ARG 213 H -0.01 0.45 0.31 -0.55 8.46 8.65 1u2xA1 ARG 213 HA -0.15 0.14 0.61 -0.75 4.34 4.19 1u2xA1 ARG 213 HB2 -0.02 0.01 -0.12 -0.04 1.90 1.73 1u2xA1 ARG 213 HB3 -0.02 -0.05 0.14 -0.04 1.80 1.83 1u2xA1 ARG 213 HG2 -0.08 0.14 0.05 -0.04 1.67 1.74 1u2xA1 ARG 213 HG3 -0.05 -0.06 -0.11 -0.04 1.67 1.41 1u2xA1 ARG 213 HD2 -0.03 -0.04 0.01 -0.04 3.22 3.11 1u2xA1 ARG 213 HD3 -0.05 -0.03 0.04 -0.04 3.22 3.14 1u2xA1 PHE 214 H -0.59 0.04 0.05 -0.55 8.34 7.29 1u2xA1 PHE 214 HA -0.02 0.29 0.92 -0.75 4.62 5.05 1u2xA1 PHE 214 HB2 -0.02 -0.12 0.02 -0.04 3.15 2.99 1u2xA1 PHE 214 HB3 -0.00 0.01 -0.34 -0.04 3.06 2.69 1u2xA1 PHE 214 HD2 -0.02 -0.08 -0.19 -0.04 7.28 6.95 1u2xA1 PHE 214 HE2 -0.04 0.03 -0.01 -0.04 7.38 7.33 1u2xA1 PHE 214 HZ -0.02 0.37 0.10 -0.04 7.32 7.72 1u2xA1 GLU 215 H 0.15 0.17 0.15 -0.55 8.60 8.53 1u2xA1 GLU 215 HA 0.01 0.15 0.05 -0.75 4.29 3.74 1u2xA1 GLU 215 HB2 0.03 0.08 0.15 -0.04 2.09 2.32 1u2xA1 GLU 215 HB3 0.09 -0.01 0.16 -0.04 1.99 2.19 1u2xA1 GLU 215 HG2 0.18 0.03 -0.20 -0.04 2.34 2.32 1u2xA1 GLU 215 HG3 0.13 0.04 0.03 -0.04 2.34 2.50 1u2xA1 SER 216 H 0.20 0.06 -0.11 -0.55 8.46 8.07 1u2xA1 SER 216 HA 0.01 0.08 0.26 -0.75 4.49 4.08 1u2xA1 SER 216 HB2 -0.08 0.09 0.09 -0.04 3.95 4.01 1u2xA1 SER 216 HB3 0.06 -0.02 0.11 -0.04 3.93 4.04 1u2xA1 ILE 217 H -0.21 0.19 -0.36 -0.55 8.25 7.32 1u2xA1 ILE 217 HA -0.59 0.24 0.81 -0.75 4.18 3.88 1u2xA1 ILE 217 HB -0.15 0.04 0.09 -0.04 1.89 1.83 1u2xA1 ILE 217 HG12 -0.93 -0.07 -0.10 -0.04 1.49 0.35 1u2xA1 ILE 217 HG13 -0.95 -0.04 -0.08 -0.04 1.21 0.09 1u2xA1 ILE 217 HG23 -0.27 -0.01 -0.30 -0.04 0.93 0.31 1u2xA1 ILE 217 HD13 -0.36 -0.00 -0.33 -0.04 0.88 0.15 1u2xA1 SER 218 H -0.00 0.46 -0.39 -0.55 8.46 7.98 1u2xA1 SER 218 HA 0.02 0.22 0.73 -0.75 4.49 4.71 1u2xA1 SER 218 HB2 -0.00 0.18 0.13 -0.04 3.95 4.21 1u2xA1 SER 218 HB3 -0.05 -0.01 -0.12 -0.04 3.93 3.71 1u2xA1 ARG 219 H 0.15 0.23 -0.23 -0.55 8.46 8.05 1u2xA1 ARG 219 HA -0.78 0.07 0.60 -0.75 4.34 3.47 1u2xA1 ARG 219 HB2 0.26 0.10 0.15 -0.04 1.90 2.37 1u2xA1 ARG 219 HB3 -0.01 -0.01 0.03 -0.04 1.80 1.77 1u2xA1 ARG 219 HG2 -0.13 -0.04 -0.09 -0.04 1.67 1.36 1u2xA1 ARG 219 HG3 0.13 0.09 -0.02 -0.04 1.67 1.83 1u2xA1 ARG 219 HD2 0.13 0.06 0.02 -0.04 3.22 3.39 1u2xA1 ARG 219 HD3 0.15 -0.00 -0.02 -0.04 3.22 3.31 1u2xA1 ILE 220 H -0.38 0.35 -0.13 -0.55 8.25 7.54 1u2xA1 ILE 220 HA -0.19 0.07 0.18 -0.75 4.18 3.49 1u2xA1 ILE 220 HB -0.22 -0.03 0.02 -0.04 1.89 1.62 1u2xA1 ILE 220 HG12 -0.10 0.18 -0.29 -0.04 1.49 1.25 1u2xA1 ILE 220 HG13 -0.10 -0.01 -0.12 -0.04 1.21 0.94 1u2xA1 ILE 220 HG23 -0.40 -0.01 -0.20 -0.04 0.93 0.28 1u2xA1 ILE 220 HD13 0.00 0.01 -0.25 -0.04 0.88 0.60 1u2xA1 GLU 221 H -0.13 0.33 0.26 -0.55 8.60 8.52 1u2xA1 GLU 221 HA -0.21 0.08 0.35 -0.75 4.29 3.76 1u2xA1 GLU 221 HB2 0.12 0.05 0.01 -0.04 2.09 2.23 1u2xA1 GLU 221 HB3 0.28 0.07 -0.21 -0.04 1.99 2.09 1u2xA1 GLU 221 HG2 0.11 0.16 -0.28 -0.04 2.34 2.29 1u2xA1 GLU 221 HG3 0.13 -0.08 -0.69 -0.04 2.34 1.66 1u2xA1 THR 222 H 0.13 0.18 0.04 -0.55 8.28 8.08 1u2xA1 THR 222 HA 0.12 0.10 0.70 -0.75 4.39 4.56 1u2xA1 THR 222 HB 0.04 -0.01 0.11 -0.04 4.32 4.42 1u2xA1 THR 222 HG23 -0.21 0.05 -0.16 -0.04 1.22 0.86 1u2xA1 ARG 223 H 0.27 0.18 0.05 -0.55 8.46 8.41 1u2xA1 ARG 223 HA 0.14 0.12 0.46 -0.75 4.34 4.30 1u2xA1 ARG 223 HB2 0.22 0.01 0.09 -0.04 1.90 2.18 1u2xA1 ARG 223 HB3 0.14 -0.13 0.04 -0.04 1.80 1.81 1u2xA1 ARG 223 HG2 0.16 -0.01 0.08 -0.04 1.67 1.86 1u2xA1 ARG 223 HG3 0.16 0.04 0.08 -0.04 1.67 1.91 1u2xA1 ARG 223 HD2 0.11 0.27 0.22 -0.04 3.22 3.78 1u2xA1 ARG 223 HD3 0.20 -0.03 0.11 -0.04 3.22 3.45 1u2xA1 GLU 224 H 0.10 0.15 0.15 -0.55 8.60 8.45 1u2xA1 GLU 224 HA 0.04 0.14 0.02 -0.75 4.29 3.74 1u2xA1 GLU 224 HB2 0.07 0.00 0.11 -0.04 2.09 2.23 1u2xA1 GLU 224 HB3 0.06 -0.00 0.01 -0.04 1.99 2.02 1u2xA1 GLU 224 HG2 0.03 0.00 -0.02 -0.04 2.34 2.32 1u2xA1 GLU 224 HG3 0.02 0.04 -0.05 -0.04 2.34 2.31 1u2xA1 ASP 225 H 0.09 0.03 -0.17 -0.55 8.40 7.80 1u2xA1 ASP 225 HA 0.09 0.12 0.53 -0.75 4.63 4.62 1u2xA1 ASP 225 HB2 0.10 0.03 0.05 -0.04 2.71 2.85 1u2xA1 ASP 225 HB3 0.09 -0.02 0.09 -0.04 2.70 2.82 1u2xA1 ILE 226 H 0.09 0.17 -0.27 -0.55 8.25 7.69 1u2xA1 ILE 226 HA 0.24 0.11 0.22 -0.75 4.18 3.99 1u2xA1 ILE 226 HB -0.01 -0.01 -0.00 -0.04 1.89 1.82 1u2xA1 ILE 226 HG12 0.09 -0.14 -0.20 -0.04 1.49 1.19 1u2xA1 ILE 226 HG13 0.08 0.16 -0.11 -0.04 1.21 1.29 1u2xA1 ILE 226 HG23 -0.11 0.01 -0.21 -0.04 0.93 0.58 1u2xA1 ILE 226 HD13 -0.06 -0.03 -0.43 -0.04 0.88 0.32 1u2xA1 LYS 227 H 0.03 0.37 -0.23 -0.55 8.42 8.03 1u2xA1 LYS 227 HA -0.04 -0.04 0.16 -0.75 4.32 3.65 1u2xA1 LYS 227 HB2 0.00 0.08 -0.14 -0.04 1.87 1.78 1u2xA1 LYS 227 HB3 -0.03 0.11 -0.00 -0.04 1.79 1.83 1u2xA1 LYS 227 HG2 -0.04 -0.00 -0.19 -0.04 1.46 1.18 1u2xA1 LYS 227 HG3 -0.01 -0.04 -0.04 -0.04 1.46 1.33 1u2xA1 LYS 227 HD2 -0.00 0.02 -0.07 -0.04 1.69 1.59 1u2xA1 LYS 227 HD3 -0.02 -0.00 -0.07 -0.04 1.68 1.55 1u2xA1 LYS 227 HE2 -0.04 -0.04 -0.03 -0.04 2.99 2.84 1u2xA1 LYS 227 HE3 -0.03 0.01 -0.06 -0.04 2.99 2.87 1u2xA1 PRO 228 HA -0.22 0.06 0.47 -0.51 4.44 4.24 1u2xA1 PRO 228 HB2 -0.89 0.04 -0.03 -0.04 2.28 1.36 1u2xA1 PRO 228 HB3 -0.32 -0.01 0.09 -0.04 2.02 1.74 1u2xA1 PRO 228 HG2 -0.24 0.08 0.00 -0.04 2.03 1.84 1u2xA1 PRO 228 HG3 -0.15 -0.02 0.02 -0.04 2.03 1.84 1u2xA1 PRO 228 HD2 -0.03 0.26 -0.59 -0.04 3.68 3.28 1u2xA1 PRO 228 HD3 -0.05 0.19 -0.06 -0.04 3.65 3.68 1u2xA1 PHE 229 H -0.09 0.60 -0.32 -0.55 8.34 7.98 1u2xA1 PHE 229 HA -0.10 0.10 0.75 -0.75 4.62 4.63 1u2xA1 PHE 229 HB2 -0.12 0.16 0.01 -0.04 3.15 3.16 1u2xA1 PHE 229 HB3 -0.12 -0.07 0.09 -0.04 3.06 2.92 1u2xA1 PHE 229 HD2 -0.07 0.05 -0.01 -0.04 7.28 7.22 1u2xA1 PHE 229 HE2 -0.04 0.05 -0.03 -0.04 7.38 7.32 1u2xA1 PHE 229 HZ -0.03 0.17 -0.13 -0.04 7.32 7.29 1u2xA1 LEU 230 H -0.10 0.49 -0.22 -0.55 8.37 7.99 1u2xA1 LEU 230 HA -0.21 0.04 0.27 -0.75 4.35 3.69 1u2xA1 LEU 230 HB2 -0.14 0.08 0.08 -0.04 1.64 1.62 1u2xA1 LEU 230 HB3 -0.32 0.00 -0.06 -0.04 1.64 1.22 1u2xA1 LEU 230 HG -0.06 0.07 -0.04 -0.04 1.64 1.56 1u2xA1 LEU 230 HD13 0.08 -0.00 -0.01 -0.04 0.93 0.95 1u2xA1 LEU 230 HD23 -0.00 -0.02 -0.11 -0.04 0.89 0.71 1u2xA1 GLY 231 H -0.17 0.17 -0.20 -0.55 8.43 7.68 1u2xA1 GLY 231 HA2 -0.32 0.17 0.33 -0.51 4.01 3.68 1u2xA1 GLY 231 HA3 -0.16 0.07 0.27 -0.51 4.01 3.68 1u2xA1 GLU 232 H -0.07 0.09 -0.30 -0.55 8.60 7.77 1u2xA1 GLU 232 HA -0.02 0.07 0.49 -0.75 4.29 4.07 1u2xA1 GLU 232 HB2 0.04 -0.04 0.11 -0.04 2.09 2.16 1u2xA1 GLU 232 HB3 0.07 0.10 0.12 -0.04 1.99 2.24 1u2xA1 GLU 232 HG2 0.04 0.03 -0.05 -0.04 2.34 2.33 1u2xA1 GLU 232 HG3 0.03 -0.00 0.06 -0.04 2.34 2.38 1u2xA1 ILE 233 H -0.11 0.49 -0.17 -0.55 8.25 7.91 1u2xA1 ILE 233 HA 0.16 0.02 0.32 -0.75 4.18 3.92 1u2xA1 ILE 233 HB -0.27 0.13 0.09 -0.04 1.89 1.81 1u2xA1 ILE 233 HG12 0.12 -0.03 -0.09 -0.04 1.49 1.45 1u2xA1 ILE 233 HG13 -0.03 0.12 -0.06 -0.04 1.21 1.20 1u2xA1 ILE 233 HG23 0.07 -0.02 -0.20 -0.04 0.93 0.74 1u2xA1 ILE 233 HD13 -0.00 -0.03 -0.16 -0.04 0.88 0.65 1u2xA1 GLY 234 H -0.42 0.42 -0.23 -0.55 8.43 7.65 1u2xA1 GLY 234 HA2 -0.07 -0.05 0.32 -0.51 4.01 3.70 1u2xA1 GLY 234 HA3 -0.32 0.05 0.27 -0.51 4.01 3.50 1u2xA1 LYS 235 H -0.07 0.36 -0.27 -0.55 8.42 7.88 1u2xA1 LYS 235 HA -0.02 0.11 0.51 -0.75 4.32 4.17 1u2xA1 LYS 235 HB2 -0.00 0.14 0.11 -0.04 1.87 2.07 1u2xA1 LYS 235 HB3 -0.00 -0.08 0.05 -0.04 1.79 1.72 1u2xA1 LYS 235 HG2 -0.02 0.00 0.05 -0.04 1.46 1.45 1u2xA1 LYS 235 HG3 -0.05 0.15 0.05 -0.04 1.46 1.58 1u2xA1 LYS 235 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.64 1u2xA1 LYS 235 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.61 1u2xA1 LYS 235 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.91 1u2xA1 LYS 235 HE3 -0.03 -0.03 -0.10 -0.04 2.99 2.79 1u2xA1 GLU 236 H 0.02 0.46 -0.47 -0.55 8.60 8.07 1u2xA1 GLU 236 HA 0.00 0.08 0.43 -0.75 4.29 4.05 1u2xA1 GLU 236 HB2 0.03 0.12 -0.03 -0.04 2.09 2.16 1u2xA1 GLU 236 HB3 -0.06 -0.10 0.05 -0.04 1.99 1.83 1u2xA1 GLU 236 HG2 0.10 0.18 0.01 -0.04 2.34 2.58 1u2xA1 GLU 236 HG3 0.12 -0.12 -0.05 -0.04 2.34 2.26 1u2xA1 VAL 237 H 0.04 0.52 -0.29 -0.55 8.24 7.96 1u2xA1 VAL 237 HA 0.02 0.04 0.77 -0.75 4.13 4.21 1u2xA1 VAL 237 HB 0.09 0.03 0.05 -0.04 2.12 2.25 1u2xA1 VAL 237 HG13 0.13 -0.04 -0.43 -0.04 0.97 0.59 1u2xA1 VAL 237 HG23 0.18 -0.00 -0.14 -0.04 0.95 0.95 1u2xA1 ASP 238 H -0.01 0.42 0.40 -0.55 8.40 8.66 1u2xA1 ASP 238 HA -0.00 0.28 0.98 -0.75 4.63 5.13 1u2xA1 ASP 238 HB2 -0.09 -0.06 0.18 -0.04 2.71 2.70 1u2xA1 ASP 238 HB3 -0.08 0.00 0.17 -0.04 2.70 2.75 1u2xA1 GLY 239 H 0.04 0.34 0.32 -0.55 8.43 8.58 1u2xA1 GLY 239 HA2 0.12 0.26 0.88 -0.51 4.01 4.75 1u2xA1 GLY 239 HA3 0.11 -0.06 0.28 -0.51 4.01 3.84 1u2xA1 ALA 240 H 0.06 0.67 0.34 -0.55 8.40 8.93 1u2xA1 ALA 240 HA 0.05 0.27 0.88 -0.75 4.34 4.79 1u2xA1 ALA 240 HB3 -0.48 -0.01 -0.05 -0.04 1.41 0.83 1u2xA1 ILE 241 H 0.03 0.69 0.39 -0.55 8.25 8.81 1u2xA1 ILE 241 HA -0.08 0.25 0.99 -0.75 4.18 4.59 1u2xA1 ILE 241 HB 0.05 -0.02 0.20 -0.04 1.89 2.08 1u2xA1 ILE 241 HG12 -0.12 0.00 -0.08 -0.04 1.49 1.25 1u2xA1 ILE 241 HG13 0.16 0.01 -0.32 -0.04 1.21 1.02 1u2xA1 ILE 241 HG23 0.10 -0.03 -0.13 -0.04 0.93 0.83 1u2xA1 ILE 241 HD13 0.12 -0.00 -0.10 -0.04 0.88 0.86 1u2xA1 PHE 242 H 0.06 0.73 0.39 -0.55 8.34 8.97 1u2xA1 PHE 242 HA -0.06 0.35 1.07 -0.75 4.62 5.22 1u2xA1 PHE 242 HB2 0.13 0.04 0.12 -0.04 3.15 3.39 1u2xA1 PHE 242 HB3 0.26 -0.07 -0.03 -0.04 3.06 3.17 1u2xA1 PHE 242 HD2 0.04 0.05 -0.20 -0.04 7.28 7.13 1u2xA1 PHE 242 HE2 -0.07 0.02 -0.21 -0.04 7.38 7.08 1u2xA1 PHE 242 HZ -0.51 0.05 -0.20 -0.04 7.32 6.62 1u2xA1 SER 243 H 0.06 0.58 0.66 -0.55 8.46 9.21 1u2xA1 SER 243 HA 0.07 0.15 0.63 -0.75 4.49 4.58 1u2xA1 SER 243 HB2 0.03 -0.05 0.18 -0.04 3.95 4.07 1u2xA1 SER 243 HB3 0.08 0.12 -0.08 -0.04 3.93 4.02 1u2xA1 GLY 244 H -0.06 0.23 0.19 -0.55 8.43 8.24 1u2xA1 GLY 244 HA2 -0.08 0.02 0.33 -0.51 4.01 3.77 1u2xA1 GLY 244 HA3 -0.11 0.15 0.79 -0.51 4.01 4.33 1u2xA1 TYR 245 H -0.22 0.14 -0.07 -0.55 8.29 7.58 1u2xA1 TYR 245 HA -0.08 0.15 0.26 -0.75 4.56 4.13 1u2xA1 TYR 245 HB2 -0.08 -0.02 -0.03 -0.04 3.06 2.89 1u2xA1 TYR 245 HB3 -0.04 0.06 0.01 -0.04 2.98 2.96 1u2xA1 TYR 245 HD2 -0.03 -0.01 -0.07 -0.04 7.15 6.99 1u2xA1 TYR 245 HE2 0.04 0.07 -0.16 -0.04 6.85 6.75 1u2xA1 GLN 246 H -0.04 -0.06 -0.43 -0.55 8.47 7.41 1u2xA1 GLN 246 HA -0.04 0.10 0.36 -0.75 4.36 4.03 1u2xA1 GLN 246 HB2 -0.08 0.10 0.02 -0.04 2.15 2.16 1u2xA1 GLN 246 HB3 -0.14 -0.06 -0.10 -0.04 2.02 1.69 1u2xA1 GLN 246 HG2 -0.06 0.11 -0.36 -0.04 2.40 2.05 1u2xA1 GLN 246 HG3 -0.07 0.05 -0.10 -0.04 2.39 2.23 1u2xA1 GLN 246 HE21 -0.04 -0.03 0.01 -0.04 6.97 6.87 1u2xA1 GLN 246 HE22 -0.05 0.05 -0.02 -0.04 7.69 7.63 1u2xA1 GLY 247 H -0.05 0.37 -0.33 -0.55 8.43 7.87 1u2xA1 GLY 247 HA2 -0.05 0.07 0.69 -0.51 4.01 4.22 1u2xA1 GLY 247 HA3 -0.05 0.02 0.29 -0.51 4.01 3.77 1u2xA1 LEU 248 H 0.00 0.32 -0.18 -0.55 8.37 7.97 1u2xA1 LEU 248 HA 0.08 0.20 0.51 -0.75 4.35 4.39 1u2xA1 LEU 248 HB2 0.08 0.01 0.08 -0.04 1.64 1.77 1u2xA1 LEU 248 HB3 0.17 -0.01 0.07 -0.04 1.64 1.83 1u2xA1 LEU 248 HG 0.02 -0.01 0.12 -0.04 1.64 1.73 1u2xA1 LEU 248 HD13 0.15 -0.00 0.02 -0.04 0.93 1.05 1u2xA1 LEU 248 HD23 -0.02 0.07 0.09 -0.04 0.89 0.99 1u2xA1 ARG 249 H 0.05 0.14 0.11 -0.55 8.46 8.22 1u2xA1 ARG 249 HA -0.09 0.18 0.76 -0.75 4.34 4.44 1u2xA1 ARG 249 HB2 -0.96 -0.03 -0.10 -0.04 1.90 0.77 1u2xA1 ARG 249 HB3 -0.32 -0.07 0.05 -0.04 1.80 1.42 1u2xA1 ARG 249 HG2 -0.17 0.06 -0.01 -0.04 1.67 1.52 1u2xA1 ARG 249 HG3 -0.25 0.06 -0.07 -0.04 1.67 1.38 1u2xA1 ARG 249 HD2 -0.47 -0.07 -0.03 -0.04 3.22 2.61 1u2xA1 ARG 249 HD3 -0.28 0.06 0.04 -0.04 3.22 3.00 1u2xA1 THR 250 H -0.05 0.16 0.10 -0.55 8.28 7.94 1u2xA1 THR 250 HA 0.04 0.00 0.57 -0.75 4.39 4.25 1u2xA1 THR 250 HB -0.03 0.02 0.08 -0.04 4.32 4.35 1u2xA1 THR 250 HG23 0.02 0.00 -0.04 -0.04 1.22 1.16 1u2xA1 LYS 251 H -0.14 0.20 -0.05 -0.55 8.42 7.87 1u2xA1 LYS 251 HA 0.11 0.19 0.87 -0.75 4.32 4.74 1u2xA1 LYS 251 HB2 -0.02 -0.06 -0.01 -0.04 1.87 1.74 1u2xA1 LYS 251 HB3 0.02 0.10 -0.05 -0.04 1.79 1.82 1u2xA1 LYS 251 HG2 0.02 -0.09 -0.31 -0.04 1.46 1.04 1u2xA1 LYS 251 HG3 0.02 0.02 -0.05 -0.04 1.46 1.40 1u2xA1 LYS 251 HD2 0.08 0.06 0.20 -0.04 1.69 2.00 1u2xA1 LYS 251 HD3 0.05 -0.02 0.01 -0.04 1.68 1.68 1u2xA1 LYS 251 HE2 0.05 -0.04 0.02 -0.04 2.99 2.98 1u2xA1 LYS 251 HE3 0.10 0.10 0.13 -0.04 2.99 3.28 1u2xA1 TYR 252 H 0.22 0.61 0.19 -0.55 8.29 8.76 1u2xA1 TYR 252 HA 0.04 0.14 0.79 -0.75 4.56 4.78 1u2xA1 TYR 252 HB2 0.07 0.03 -0.08 -0.04 3.06 3.03 1u2xA1 TYR 252 HB3 0.07 -0.09 0.01 -0.04 2.98 2.93 1u2xA1 TYR 252 HD2 0.11 0.01 -0.39 -0.04 7.15 6.84 1u2xA1 TYR 252 HE2 0.06 0.07 -0.42 -0.04 6.85 6.52 1u2xA1 SER 253 H 0.14 0.15 0.14 -0.55 8.46 8.35 1u2xA1 SER 253 HA 0.05 0.12 0.40 -0.75 4.49 4.30 1u2xA1 SER 253 HB2 0.08 -0.05 0.07 -0.04 3.95 4.02 1u2xA1 SER 253 HB3 0.05 0.07 -0.05 -0.04 3.93 3.96 1u2xA1 ASP 254 H 0.09 0.03 -0.25 -0.55 8.40 7.72 1u2xA1 ASP 254 HA 0.01 0.24 0.75 -0.75 4.63 4.88 1u2xA1 ASP 254 HB2 -0.02 0.07 0.17 -0.04 2.71 2.90 1u2xA1 ASP 254 HB3 0.02 0.01 0.03 -0.04 2.70 2.72 1u2xA1 GLY 255 H 0.04 0.32 -0.48 -0.55 8.43 7.77 1u2xA1 GLY 255 HA2 0.02 0.05 0.33 -0.51 4.01 3.90 1u2xA1 GLY 255 HA3 -0.01 0.11 0.48 -0.51 4.01 4.08 1u2xA1 LYS 256 H -0.06 -0.04 -0.55 -0.55 8.42 7.21 1u2xA1 LYS 256 HA -0.20 0.10 0.58 -0.75 4.32 4.05 1u2xA1 LYS 256 HB2 -0.20 -0.11 -0.03 -0.04 1.87 1.49 1u2xA1 LYS 256 HB3 -0.51 0.03 0.04 -0.04 1.79 1.32 1u2xA1 LYS 256 HG2 -1.20 0.04 0.02 -0.04 1.46 0.28 1u2xA1 LYS 256 HG3 -0.42 0.07 -0.06 -0.04 1.46 1.00 1u2xA1 LYS 256 HD2 -0.39 -0.05 -0.05 -0.04 1.69 1.16 1u2xA1 LYS 256 HD3 -1.53 0.02 -0.04 -0.04 1.68 0.09 1u2xA1 LYS 256 HE2 -0.70 0.04 -0.02 -0.04 2.99 2.26 1u2xA1 LYS 256 HE3 -0.29 0.01 -0.02 -0.04 2.99 2.65 1u2xA1 ASP 257 H 0.08 0.11 0.20 -0.55 8.40 8.25 1u2xA1 ASP 257 HA 0.42 0.15 0.47 -0.75 4.63 4.92 1u2xA1 ASP 257 HB2 0.14 0.13 0.32 -0.04 2.71 3.27 1u2xA1 ASP 257 HB3 0.13 0.15 -0.00 -0.04 2.70 2.94 1u2xA1 ALA 258 H 0.22 0.47 0.22 -0.55 8.40 8.76 1u2xA1 ALA 258 HA 0.35 0.08 0.42 -0.75 4.34 4.44 1u2xA1 ALA 258 HB3 0.14 0.05 0.08 -0.04 1.41 1.64 1u2xA1 ASN 259 H 0.13 0.11 -0.16 -0.55 8.53 8.06 1u2xA1 ASN 259 HA 0.06 0.11 0.12 -0.75 4.76 4.30 1u2xA1 ASN 259 HB2 0.07 -0.04 0.07 -0.04 2.88 2.94 1u2xA1 ASN 259 HB3 0.04 0.08 -0.05 -0.04 2.79 2.82 1u2xA1 ASN 259 HD21 0.03 0.05 -0.00 -0.04 7.03 7.06 1u2xA1 ASN 259 HD22 0.03 0.01 0.00 -0.04 7.74 7.75 1u2xA1 TYR 260 H 0.16 0.03 -0.23 -0.55 8.29 7.70 1u2xA1 TYR 260 HA -0.10 0.08 0.46 -0.75 4.56 4.24 1u2xA1 TYR 260 HB2 -0.13 0.01 0.16 -0.04 3.06 3.06 1u2xA1 TYR 260 HB3 -0.26 0.03 0.22 -0.04 2.98 2.92 1u2xA1 TYR 260 HD2 -0.90 0.02 -0.08 -0.04 7.15 6.15 1u2xA1 TYR 260 HE2 -0.38 0.03 -0.06 -0.04 6.85 6.40 1u2xA1 TYR 261 H 0.19 0.36 -0.06 -0.55 8.29 8.22 1u2xA1 TYR 261 HA -0.09 0.03 0.51 -0.75 4.56 4.25 1u2xA1 TYR 261 HB2 0.06 0.04 0.13 -0.04 3.06 3.26 1u2xA1 TYR 261 HB3 -0.01 0.16 0.07 -0.04 2.98 3.17 1u2xA1 TYR 261 HD2 -0.02 0.11 -0.10 -0.04 7.15 7.10 1u2xA1 TYR 261 HE2 -0.66 -0.02 -0.18 -0.04 6.85 5.95 1u2xA1 LEU 262 H 0.10 0.49 -0.21 -0.55 8.37 8.20 1u2xA1 LEU 262 HA 0.06 0.02 0.49 -0.75 4.35 4.17 1u2xA1 LEU 262 HB2 0.04 0.03 0.05 -0.04 1.64 1.72 1u2xA1 LEU 262 HB3 0.01 0.03 0.01 -0.04 1.64 1.65 1u2xA1 LEU 262 HG 0.11 0.04 -0.04 -0.04 1.64 1.70 1u2xA1 LEU 262 HD13 0.04 -0.00 -0.24 -0.04 0.93 0.69 1u2xA1 LEU 262 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.78 1u2xA1 ARG 263 H -0.08 0.48 -0.14 -0.55 8.46 8.16 1u2xA1 ARG 263 HA -0.03 0.07 0.44 -0.75 4.34 4.07 1u2xA1 ARG 263 HB2 -0.20 0.07 0.21 -0.04 1.90 1.94 1u2xA1 ARG 263 HB3 -0.09 -0.03 0.08 -0.04 1.80 1.71 1u2xA1 ARG 263 HG2 -0.04 0.00 0.01 -0.04 1.67 1.61 1u2xA1 ARG 263 HG3 -0.05 0.17 0.03 -0.04 1.67 1.78 1u2xA1 ARG 263 HD2 -0.04 0.01 0.00 -0.04 3.22 3.16 1u2xA1 ARG 263 HD3 -0.02 -0.03 -0.03 -0.04 3.22 3.11 1u2xA1 ARG 264 H -0.21 0.38 -0.09 -0.55 8.46 8.00 1u2xA1 ARG 264 HA -0.08 0.02 0.41 -0.75 4.34 3.94 1u2xA1 ARG 264 HB2 -0.11 0.15 0.20 -0.04 1.90 2.10 1u2xA1 ARG 264 HB3 -0.04 -0.05 0.07 -0.04 1.80 1.73 1u2xA1 ARG 264 HG2 -0.20 -0.01 0.03 -0.04 1.67 1.45 1u2xA1 ARG 264 HG3 -0.52 0.04 0.06 -0.04 1.67 1.22 1u2xA1 ARG 264 HD2 -0.51 -0.04 -0.03 -0.04 3.22 2.60 1u2xA1 ARG 264 HD3 -0.35 -0.01 -0.03 -0.04 3.22 2.79 1u2xA1 ALA 265 H 0.02 0.47 -0.23 -0.55 8.40 8.12 1u2xA1 ALA 265 HA 0.10 -0.06 0.40 -0.75 4.34 4.02 1u2xA1 ALA 265 HB3 0.15 0.04 0.08 -0.04 1.41 1.63 1u2xA1 LYS 266 H 0.07 0.48 -0.20 -0.55 8.42 8.21 1u2xA1 LYS 266 HA 0.27 0.08 0.44 -0.75 4.32 4.35 1u2xA1 LYS 266 HB2 0.07 0.06 0.19 -0.04 1.87 2.14 1u2xA1 LYS 266 HB3 0.19 -0.03 0.03 -0.04 1.79 1.94 1u2xA1 LYS 266 HG2 0.13 0.14 0.10 -0.04 1.46 1.78 1u2xA1 LYS 266 HG3 0.04 0.08 0.10 -0.04 1.46 1.64 1u2xA1 LYS 266 HD2 -0.14 -0.04 0.04 -0.04 1.69 1.51 1u2xA1 LYS 266 HD3 -0.09 0.10 0.10 -0.04 1.68 1.75 1u2xA1 LYS 266 HE2 -0.02 0.01 -0.16 -0.04 2.99 2.78 1u2xA1 LYS 266 HE3 -0.02 -0.04 0.03 -0.04 2.99 2.92 1u2xA1 GLU 267 H 0.07 0.50 -0.08 -0.55 8.60 8.55 1u2xA1 GLU 267 HA 0.08 0.02 0.50 -0.75 4.29 4.14 1u2xA1 GLU 267 HB2 0.02 0.21 0.19 -0.04 2.09 2.47 1u2xA1 GLU 267 HB3 0.02 -0.06 0.01 -0.04 1.99 1.92 1u2xA1 GLU 267 HG2 0.01 -0.03 0.04 -0.04 2.34 2.32 1u2xA1 GLU 267 HG3 0.01 0.15 0.06 -0.04 2.34 2.52 1u2xA1 ASP 268 H 0.13 0.43 -0.29 -0.55 8.40 8.12 1u2xA1 ASP 268 HA 0.17 -0.01 0.32 -0.75 4.63 4.35 1u2xA1 ASP 268 HB2 0.18 0.17 0.14 -0.04 2.71 3.16 1u2xA1 ASP 268 HB3 0.23 -0.05 -0.02 -0.04 2.70 2.82 1u2xA1 ILE 269 H 0.26 0.47 -0.09 -0.55 8.25 8.34 1u2xA1 ILE 269 HA 0.33 -0.03 0.35 -0.75 4.18 4.07 1u2xA1 ILE 269 HB 0.21 0.14 0.18 -0.04 1.89 2.38 1u2xA1 ILE 269 HG12 0.36 -0.08 -0.04 -0.04 1.49 1.69 1u2xA1 ILE 269 HG13 0.47 -0.01 0.04 -0.04 1.21 1.67 1u2xA1 ILE 269 HG23 -0.17 -0.00 -0.13 -0.04 0.93 0.59 1u2xA1 ILE 269 HD13 0.28 -0.01 -0.10 -0.04 0.88 1.02 1u2xA1 ILE 270 H 0.09 0.49 -0.18 -0.55 8.25 8.09 1u2xA1 ILE 270 HA -0.11 0.06 0.43 -0.75 4.18 3.80 1u2xA1 ILE 270 HB 0.06 0.11 0.17 -0.04 1.89 2.20 1u2xA1 ILE 270 HG12 0.07 -0.03 0.03 -0.04 1.49 1.52 1u2xA1 ILE 270 HG13 0.09 0.09 0.07 -0.04 1.21 1.42 1u2xA1 ILE 270 HG23 0.02 -0.02 -0.13 -0.04 0.93 0.75 1u2xA1 ILE 270 HD13 0.19 -0.03 -0.06 -0.04 0.88 0.94 1u2xA1 GLU 271 H 0.06 0.50 -0.12 -0.55 8.60 8.48 1u2xA1 GLU 271 HA -0.06 -0.01 0.45 -0.75 4.29 3.91 1u2xA1 GLU 271 HB2 -0.02 0.14 0.10 -0.04 2.09 2.27 1u2xA1 GLU 271 HB3 -0.19 -0.15 -0.10 -0.04 1.99 1.51 1u2xA1 GLU 271 HG2 0.00 0.32 0.10 -0.04 2.34 2.72 1u2xA1 GLU 271 HG3 -0.05 -0.06 0.01 -0.04 2.34 2.19 1u2xA1 PHE 272 H 0.29 0.48 -0.16 -0.55 8.34 8.40 1u2xA1 PHE 272 HA -0.04 0.06 0.38 -0.75 4.62 4.26 1u2xA1 PHE 272 HB2 -0.02 0.07 0.04 -0.04 3.15 3.20 1u2xA1 PHE 272 HB3 -0.07 0.01 -0.11 -0.04 3.06 2.85 1u2xA1 PHE 272 HD2 0.01 0.21 -0.08 -0.04 7.28 7.38 1u2xA1 PHE 272 HE2 -0.29 -0.03 -0.16 -0.04 7.38 6.86 1u2xA1 PHE 272 HZ -1.21 -0.05 -0.14 -0.04 7.32 5.88 1u2xA1 LYS 273 H 0.06 0.60 0.00 -0.55 8.42 8.53 1u2xA1 LYS 273 HA 0.02 0.21 0.37 -0.75 4.32 4.16 1u2xA1 LYS 273 HB2 -0.09 0.01 0.11 -0.04 1.87 1.86 1u2xA1 LYS 273 HB3 -0.05 -0.05 0.07 -0.04 1.79 1.72 1u2xA1 LYS 273 HG2 -0.02 -0.10 0.09 -0.04 1.46 1.38 1u2xA1 LYS 273 HG3 -0.17 0.03 0.01 -0.04 1.46 1.29 1u2xA1 LYS 273 HD2 -0.01 0.02 0.08 -0.04 1.69 1.73 1u2xA1 LYS 273 HD3 -0.07 -0.08 0.10 -0.04 1.68 1.60 1u2xA1 LYS 273 HE2 -0.14 -0.02 0.01 -0.04 2.99 2.80 1u2xA1 LYS 273 HE3 -0.02 -0.06 -0.01 -0.04 2.99 2.86 1u2xA1 GLU 274 H -0.02 0.49 -0.31 -0.55 8.60 8.22 1u2xA1 GLU 274 HA -0.02 0.02 0.38 -0.75 4.29 3.92 1u2xA1 GLU 274 HB2 -0.02 0.06 0.12 -0.04 2.09 2.21 1u2xA1 GLU 274 HB3 -0.04 0.05 0.11 -0.04 1.99 2.06 1u2xA1 GLU 274 HG2 -0.01 -0.01 0.12 -0.04 2.34 2.39 1u2xA1 GLU 274 HG3 -0.02 -0.08 0.03 -0.04 2.34 2.23 1u2xA1 LYS 275 H -0.03 0.32 -0.32 -0.55 8.42 7.83 1u2xA1 LYS 275 HA -0.02 0.05 0.48 -0.75 4.32 4.07 1u2xA1 LYS 275 HB2 -0.06 0.08 0.10 -0.04 1.87 1.95 1u2xA1 LYS 275 HB3 -0.04 0.02 -0.04 -0.04 1.79 1.69 1u2xA1 LYS 275 HG2 -0.09 0.04 0.05 -0.04 1.46 1.43 1u2xA1 LYS 275 HG3 -0.13 0.05 0.09 -0.04 1.46 1.42 1u2xA1 LYS 275 HD2 -0.05 -0.00 -0.03 -0.04 1.69 1.57 1u2xA1 LYS 275 HD3 -0.04 0.07 -0.08 -0.04 1.68 1.59 1u2xA1 LYS 275 HE2 -0.04 -0.03 -0.07 -0.04 2.99 2.81 1u2xA1 LYS 275 HE3 -0.05 -0.02 -0.09 -0.04 2.99 2.78 1u2xA1 ASP 276 H 0.00 0.38 -0.69 -0.55 8.40 7.55 1u2xA1 ASP 276 HA 0.01 0.07 0.27 -0.75 4.63 4.23 1u2xA1 ASP 276 HB2 0.00 0.19 0.05 -0.04 2.71 2.91 1u2xA1 ASP 276 HB3 0.01 -0.08 0.23 -0.04 2.70 2.81 1u2xA1 VAL 277 H 0.05 0.32 -0.35 -0.55 8.24 7.70 1u2xA1 VAL 277 HA 0.06 0.22 0.56 -0.75 4.13 4.21 1u2xA1 VAL 277 HB 0.16 -0.11 -0.20 -0.04 2.12 1.93 1u2xA1 VAL 277 HG13 0.10 -0.04 -0.45 -0.04 0.97 0.54 1u2xA1 VAL 277 HG23 0.12 0.03 -0.11 -0.04 0.95 0.96 1u2xA1 LYS 278 H 0.07 0.50 0.26 -0.55 8.42 8.70 1u2xA1 LYS 278 HA 0.11 0.13 0.79 -0.75 4.32 4.59 1u2xA1 LYS 278 HB2 0.22 -0.04 0.12 -0.04 1.87 2.12 1u2xA1 LYS 278 HB3 0.32 -0.10 0.02 -0.04 1.79 1.99 1u2xA1 LYS 278 HG2 0.04 0.20 0.12 -0.04 1.46 1.78 1u2xA1 LYS 278 HG3 0.05 -0.06 0.03 -0.04 1.46 1.43 1u2xA1 LYS 278 HD2 0.08 0.05 -0.15 -0.04 1.69 1.63 1u2xA1 LYS 278 HD3 0.05 0.06 -0.04 -0.04 1.68 1.70 1u2xA1 LYS 278 HE2 0.17 -0.05 -0.02 -0.04 2.99 3.05 1u2xA1 LYS 278 HE3 0.17 -0.07 0.02 -0.04 2.99 3.07 1u2xA1 ILE 279 H 0.09 0.15 0.22 -0.55 8.25 8.15 1u2xA1 ILE 279 HA -0.11 0.37 1.18 -0.75 4.18 4.86 1u2xA1 ILE 279 HB -0.11 -0.06 0.18 -0.04 1.89 1.86 1u2xA1 ILE 279 HG12 -0.34 -0.01 -0.25 -0.04 1.49 0.84 1u2xA1 ILE 279 HG13 -0.07 0.14 -0.31 -0.04 1.21 0.93 1u2xA1 ILE 279 HG23 -0.46 -0.02 -0.19 -0.04 0.93 0.23 1u2xA1 ILE 279 HD13 -0.13 0.00 -0.02 -0.04 0.88 0.69 1u2xA1 HIS 280 H -0.33 0.76 0.48 -0.55 8.41 8.78 1u2xA1 HIS 280 HA -0.37 0.27 1.10 -0.75 4.63 4.88 1u2xA1 HIS 280 HB2 -2.35 0.02 0.01 -0.04 3.26 0.91 1u2xA1 HIS 280 HB3 -0.86 -0.04 0.15 -0.04 3.20 2.41 1u2xA1 HIS 280 HD2 -0.16 -0.11 -0.38 -0.04 6.97 6.28 1u2xA1 HIS 280 HE1 0.01 -0.02 -0.30 -0.04 7.75 7.40 1u2xA1 VAL 281 H -0.49 0.74 0.37 -0.55 8.24 8.31 1u2xA1 VAL 281 HA 0.03 0.38 1.01 -0.75 4.13 4.79 1u2xA1 VAL 281 HB -0.16 0.03 0.16 -0.04 2.12 2.11 1u2xA1 VAL 281 HG13 0.18 -0.04 -0.22 -0.04 0.97 0.85 1u2xA1 VAL 281 HG23 0.14 0.00 -0.11 -0.04 0.95 0.94 1u2xA1 GLU 282 H 0.09 0.39 0.14 -0.55 8.60 8.68 1u2xA1 GLU 282 HA 0.09 0.11 1.04 -0.75 4.29 4.77 1u2xA1 GLU 282 HB2 0.22 0.03 0.03 -0.04 2.09 2.33 1u2xA1 GLU 282 HB3 0.11 -0.11 0.12 -0.04 1.99 2.08 1u2xA1 GLU 282 HG2 0.12 -0.12 -0.07 -0.04 2.34 2.22 1u2xA1 GLU 282 HG3 0.15 0.21 -0.13 -0.04 2.34 2.52 1u2xA1 PHE 283 H 0.18 0.57 0.25 -0.55 8.34 8.78 1u2xA1 PHE 283 HA 0.04 0.01 0.35 -0.75 4.62 4.27 1u2xA1 PHE 283 HB2 -0.06 0.11 0.09 -0.04 3.15 3.25 1u2xA1 PHE 283 HB3 -0.02 -0.06 0.12 -0.04 3.06 3.05 1u2xA1 PHE 283 HD2 -0.02 -0.04 -0.02 -0.04 7.28 7.16 1u2xA1 PHE 283 HE2 -0.02 -0.01 -0.03 -0.04 7.38 7.29 1u2xA1 PHE 283 HZ -0.00 0.05 -0.00 -0.04 7.32 7.33 1u2xA1 ALA 284 H -0.81 0.35 0.21 -0.55 8.40 7.61 1u2xA1 ALA 284 HA 0.00 0.08 0.57 -0.75 4.34 4.24 1u2xA1 ALA 284 HB3 -0.11 0.02 -0.06 -0.04 1.41 1.22 1u2xA1 SER 285 H -0.02 0.13 0.11 -0.55 8.46 8.14 1u2xA1 SER 285 HA 0.03 0.07 0.58 -0.75 4.49 4.41 1u2xA1 SER 285 HB2 0.02 -0.03 0.09 -0.04 3.95 3.99 1u2xA1 SER 285 HB3 -0.01 0.01 0.11 -0.04 3.93 4.00 1u2xA1 VAL 286 H 0.01 0.25 0.12 -0.55 8.24 8.07 1u2xA1 VAL 286 HA -0.04 0.15 0.81 -0.75 4.13 4.30 1u2xA1 VAL 286 HB 0.00 0.03 0.09 -0.04 2.12 2.19 1u2xA1 VAL 286 HG13 -0.01 0.03 -0.17 -0.04 0.97 0.77 1u2xA1 VAL 286 HG23 -0.22 0.04 -0.26 -0.04 0.95 0.47 1u2xA1 GLN 287 H -0.01 0.20 0.06 -0.55 8.47 8.17 1u2xA1 GLN 287 HA 0.00 0.08 0.16 -0.75 4.36 3.85 1u2xA1 GLN 287 HB2 -0.00 0.02 0.05 -0.04 2.15 2.18 1u2xA1 GLN 287 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.07 1u2xA1 GLN 287 HG2 -0.00 -0.03 -0.21 -0.04 2.40 2.11 1u2xA1 GLN 287 HG3 -0.00 0.01 0.04 -0.04 2.39 2.39 1u2xA1 GLN 287 HE21 0.01 0.05 0.01 -0.04 6.97 6.99 1u2xA1 GLN 287 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.64 1u2xA1 ASP 288 H -0.00 0.07 -0.09 -0.55 8.40 7.82 1u2xA1 ASP 288 HA 0.00 0.12 0.59 -0.75 4.63 4.60 1u2xA1 ASP 288 HB2 -0.00 0.10 0.11 -0.04 2.71 2.88 1u2xA1 ASP 288 HB3 0.00 -0.02 0.15 -0.04 2.70 2.79 1u2xA1 ARG 289 H 0.01 0.21 0.25 -0.55 8.46 8.38 1u2xA1 ARG 289 HA 0.03 0.16 0.11 -0.75 4.34 3.88 1u2xA1 ARG 289 HB2 0.01 -0.04 0.11 -0.04 1.90 1.93 1u2xA1 ARG 289 HB3 0.01 0.07 0.01 -0.04 1.80 1.85 1u2xA1 ARG 289 HG2 0.01 0.05 0.04 -0.04 1.67 1.72 1u2xA1 ARG 289 HG3 0.00 0.05 0.16 -0.04 1.67 1.84 1u2xA1 ARG 289 HD2 -0.01 0.01 0.05 -0.04 3.22 3.23 1u2xA1 ARG 289 HD3 -0.00 -0.00 0.02 -0.04 3.22 3.19 1u2xA1 LYS 290 H 0.01 0.03 -0.13 -0.55 8.42 7.79 1u2xA1 LYS 290 HA 0.02 0.19 0.54 -0.75 4.32 4.32 1u2xA1 LYS 290 HB2 0.01 -0.01 0.11 -0.04 1.87 1.94 1u2xA1 LYS 290 HB3 0.02 -0.01 -0.00 -0.04 1.79 1.76 1u2xA1 LYS 290 HG2 0.02 0.02 0.04 -0.04 1.46 1.50 1u2xA1 LYS 290 HG3 0.01 0.06 0.04 -0.04 1.46 1.53 1u2xA1 LYS 290 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.64 1u2xA1 LYS 290 HD3 0.01 0.05 0.00 -0.04 1.68 1.71 1u2xA1 LYS 290 HE2 0.01 -0.04 0.02 -0.04 2.99 2.93 1u2xA1 LYS 290 HE3 0.01 0.04 0.01 -0.04 2.99 3.00 1u2xA1 LEU 291 H 0.02 0.05 -0.21 -0.55 8.37 7.68 1u2xA1 LEU 291 HA 0.04 0.06 0.45 -0.75 4.35 4.14 1u2xA1 LEU 291 HB2 0.02 -0.06 0.03 -0.04 1.64 1.59 1u2xA1 LEU 291 HB3 0.01 0.05 0.08 -0.04 1.64 1.74 1u2xA1 LEU 291 HG 0.02 -0.01 -0.19 -0.04 1.64 1.43 1u2xA1 LEU 291 HD13 0.06 -0.01 -0.08 -0.04 0.93 0.86 1u2xA1 LEU 291 HD23 0.01 -0.00 -0.08 -0.04 0.89 0.77 1u2xA1 ARG 292 H 0.04 0.55 -0.22 -0.55 8.46 8.28 1u2xA1 ARG 292 HA 0.07 -0.03 0.24 -0.75 4.34 3.86 1u2xA1 ARG 292 HB2 0.05 0.10 -0.02 -0.04 1.90 1.99 1u2xA1 ARG 292 HB3 0.06 0.12 0.08 -0.04 1.80 2.03 1u2xA1 ARG 292 HG2 0.20 0.00 -0.16 -0.04 1.67 1.67 1u2xA1 ARG 292 HG3 0.23 -0.11 0.02 -0.04 1.67 1.77 1u2xA1 ARG 292 HD2 0.09 0.12 -0.09 -0.04 3.22 3.29 1u2xA1 ARG 292 HD3 0.18 -0.12 -0.19 -0.04 3.22 3.05 1u2xA1 LYS 293 H 0.05 0.43 -0.27 -0.55 8.42 8.07 1u2xA1 LYS 293 HA 0.05 0.06 0.44 -0.75 4.32 4.12 1u2xA1 LYS 293 HB2 0.03 0.07 0.16 -0.04 1.87 2.08 1u2xA1 LYS 293 HB3 0.03 0.06 0.16 -0.04 1.79 1.99 1u2xA1 LYS 293 HG2 0.02 -0.00 0.01 -0.04 1.46 1.44 1u2xA1 LYS 293 HG3 0.02 -0.04 -0.17 -0.04 1.46 1.24 1u2xA1 LYS 293 HD2 0.03 -0.11 0.10 -0.04 1.69 1.66 1u2xA1 LYS 293 HD3 0.03 0.08 0.00 -0.04 1.68 1.75 1u2xA1 LYS 293 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 1u2xA1 LYS 293 HE3 0.02 0.10 -0.01 -0.04 2.99 3.06 1u2xA1 LYS 294 H 0.04 0.43 -0.15 -0.55 8.42 8.18 1u2xA1 LYS 294 HA 0.02 0.07 0.48 -0.75 4.32 4.13 1u2xA1 LYS 294 HB2 0.04 0.05 0.16 -0.04 1.87 2.07 1u2xA1 LYS 294 HB3 0.03 -0.05 -0.02 -0.04 1.79 1.71 1u2xA1 LYS 294 HG2 0.03 0.01 0.01 -0.04 1.46 1.47 1u2xA1 LYS 294 HG3 0.03 0.17 0.04 -0.04 1.46 1.66 1u2xA1 LYS 294 HD2 0.05 -0.06 -0.06 -0.04 1.69 1.58 1u2xA1 LYS 294 HD3 0.05 -0.08 -0.04 -0.04 1.68 1.57 1u2xA1 LYS 294 HE2 0.03 -0.01 -0.05 -0.04 2.99 2.92 1u2xA1 LYS 294 HE3 0.05 -0.08 0.01 -0.04 2.99 2.93 1u2xA1 ILE 295 H 0.04 0.53 -0.19 -0.55 8.25 8.08 1u2xA1 ILE 295 HA -0.05 0.02 0.31 -0.75 4.18 3.71 1u2xA1 ILE 295 HB 0.08 0.12 0.08 -0.04 1.89 2.12 1u2xA1 ILE 295 HG12 0.02 -0.04 -0.07 -0.04 1.49 1.37 1u2xA1 ILE 295 HG13 0.03 0.05 -0.01 -0.04 1.21 1.24 1u2xA1 ILE 295 HG23 -0.04 -0.03 -0.19 -0.04 0.93 0.63 1u2xA1 ILE 295 HD13 0.00 -0.02 -0.26 -0.04 0.88 0.56 1u2xA1 ILE 296 H 0.10 0.56 -0.10 -0.55 8.25 8.26 1u2xA1 ILE 296 HA 0.05 -0.05 0.50 -0.75 4.18 3.92 1u2xA1 ILE 296 HB 0.05 0.11 0.17 -0.04 1.89 2.17 1u2xA1 ILE 296 HG12 -0.10 -0.07 0.02 -0.04 1.49 1.30 1u2xA1 ILE 296 HG13 0.23 -0.04 0.09 -0.04 1.21 1.44 1u2xA1 ILE 296 HG23 0.00 0.01 -0.18 -0.04 0.93 0.72 1u2xA1 ILE 296 HD13 0.07 -0.01 -0.14 -0.04 0.88 0.75 1u2xA1 THR 297 H 0.02 0.53 -0.13 -0.55 8.28 8.15 1u2xA1 THR 297 HA 0.01 0.09 0.46 -0.75 4.39 4.19 1u2xA1 THR 297 HB 0.00 0.01 0.11 -0.04 4.32 4.41 1u2xA1 THR 297 HG23 -0.01 -0.01 -0.16 -0.04 1.22 0.99 1u2xA1 ASN 298 H -0.02 0.54 -0.15 -0.55 8.53 8.35 1u2xA1 ASN 298 HA -0.05 0.09 0.59 -0.75 4.76 4.64 1u2xA1 ASN 298 HB2 -0.04 0.08 0.09 -0.04 2.88 2.97 1u2xA1 ASN 298 HB3 -0.03 -0.03 0.00 -0.04 2.79 2.68 1u2xA1 ASN 298 HD21 0.00 -0.13 -0.01 -0.04 7.03 6.85 1u2xA1 ASN 298 HD22 -0.00 0.52 0.16 -0.04 7.74 8.38 1u2xA1 ILE 299 H -0.05 0.32 -0.24 -0.55 8.25 7.73 1u2xA1 ILE 299 HA 0.01 0.17 0.54 -0.75 4.18 4.15 1u2xA1 ILE 299 HB -0.20 0.16 0.12 -0.04 1.89 1.93 1u2xA1 ILE 299 HG12 -0.32 0.00 -0.06 -0.04 1.49 1.07 1u2xA1 ILE 299 HG13 -1.31 -0.15 -0.08 -0.04 1.21 -0.37 1u2xA1 ILE 299 HG23 -0.18 -0.03 -0.19 -0.04 0.93 0.49 1u2xA1 ILE 299 HD13 -0.15 0.04 -0.24 -0.04 0.88 0.49 1u2xA1 LEU 300 H -0.02 0.27 0.15 -0.55 8.37 8.23 1u2xA1 LEU 300 HA -0.12 -0.05 0.08 -0.75 4.35 3.51 1u2xA1 LEU 300 HB2 -0.02 0.22 0.16 -0.04 1.64 1.96 1u2xA1 LEU 300 HB3 -0.21 -0.02 -0.04 -0.04 1.64 1.33 1u2xA1 LEU 300 HG -0.04 0.01 0.10 -0.04 1.64 1.67 1u2xA1 LEU 300 HD13 -0.34 -0.02 -0.04 -0.04 0.93 0.49 1u2xA1 LEU 300 HD23 -0.14 -0.04 -0.08 -0.04 0.89 0.59 1u2xA1 PRO 301 HA 0.27 0.16 0.26 -0.51 4.44 4.62 1u2xA1 PRO 301 HB2 0.06 -0.03 -0.06 -0.04 2.28 2.20 1u2xA1 PRO 301 HB3 0.10 0.20 0.16 -0.04 2.02 2.43 1u2xA1 PRO 301 HG2 0.03 0.03 0.07 -0.04 2.03 2.12 1u2xA1 PRO 301 HG3 0.10 -0.04 0.10 -0.04 2.03 2.15 1u2xA1 PRO 301 HD2 0.04 0.12 -0.36 -0.04 3.68 3.44 1u2xA1 PRO 301 HD3 0.04 0.23 0.16 -0.04 3.65 4.03 1u2xA1 PHE 302 H 0.22 0.29 -0.63 -0.55 8.34 7.67 1u2xA1 PHE 302 HA 0.07 0.16 0.52 -0.75 4.62 4.61 1u2xA1 PHE 302 HB2 0.04 0.02 -0.08 -0.04 3.15 3.09 1u2xA1 PHE 302 HB3 0.06 -0.04 -0.08 -0.04 3.06 2.95 1u2xA1 PHE 302 HD2 0.06 0.05 0.02 -0.04 7.28 7.37 1u2xA1 PHE 302 HE2 0.04 -0.02 0.00 -0.04 7.38 7.36 1u2xA1 PHE 302 HZ 0.03 -0.06 -0.01 -0.04 7.32 7.24 1u2xA1 VAL 303 H 0.14 0.27 -0.13 -0.55 8.24 7.98 1u2xA1 VAL 303 HA 0.01 0.16 0.83 -0.75 4.13 4.38 1u2xA1 VAL 303 HB -0.05 -0.11 0.07 -0.04 2.12 1.98 1u2xA1 VAL 303 HG13 0.08 0.03 -0.15 -0.04 0.97 0.88 1u2xA1 VAL 303 HG23 -0.12 0.01 -0.15 -0.04 0.95 0.66 1u2xA1 ASP 304 H 0.02 0.39 0.33 -0.55 8.40 8.58 1u2xA1 ASP 304 HA 0.18 0.15 0.80 -0.75 4.63 5.01 1u2xA1 ASP 304 HB2 0.16 0.06 0.33 -0.04 2.71 3.22 1u2xA1 ASP 304 HB3 0.22 -0.01 0.11 -0.04 2.70 2.98 1u2xA1 SER 305 H 0.00 0.67 0.51 -0.55 8.46 9.09 1u2xA1 SER 305 HA 0.11 0.36 0.99 -0.75 4.49 5.19 1u2xA1 SER 305 HB2 0.21 0.02 -0.04 -0.04 3.95 4.10 1u2xA1 SER 305 HB3 -0.05 -0.06 0.13 -0.04 3.93 3.92 1u2xA1 VAL 306 H -0.01 0.56 0.42 -0.55 8.24 8.65 1u2xA1 VAL 306 HA -0.54 0.26 1.10 -0.75 4.13 4.20 1u2xA1 VAL 306 HB -0.59 0.01 0.10 -0.04 2.12 1.60 1u2xA1 VAL 306 HG13 -0.35 -0.02 -0.14 -0.04 0.97 0.42 1u2xA1 VAL 306 HG23 -1.01 0.00 -0.25 -0.04 0.95 -0.35 1u2xA1 GLY 307 H -0.26 0.60 0.41 -0.55 8.43 8.64 1u2xA1 GLY 307 HA2 0.12 0.27 0.94 -0.51 4.01 4.84 1u2xA1 GLY 307 HA3 0.25 -0.06 0.34 -0.51 4.01 4.04 1u2xA1 ILE 308 H -0.09 0.83 0.43 -0.55 8.25 8.87 1u2xA1 ILE 308 HA -0.04 0.07 0.92 -0.75 4.18 4.37 1u2xA1 ILE 308 HB -0.08 -0.13 0.09 -0.04 1.89 1.74 1u2xA1 ILE 308 HG12 -0.07 0.16 -0.00 -0.04 1.49 1.53 1u2xA1 ILE 308 HG13 -0.10 -0.03 -0.16 -0.04 1.21 0.88 1u2xA1 ILE 308 HG23 -0.14 0.00 -0.25 -0.04 0.93 0.50 1u2xA1 ILE 308 HD13 -0.09 -0.00 -0.15 -0.04 0.88 0.60 1u2xA1 ASP 309 H -0.10 0.04 0.11 -0.55 8.40 7.90 1u2xA1 ASP 309 HA -0.35 0.44 0.88 -0.75 4.63 4.84 1u2xA1 ASP 309 HB2 -0.04 0.03 0.27 -0.04 2.71 2.94 1u2xA1 ASP 309 HB3 -0.10 0.05 0.11 -0.04 2.70 2.72 1u2xA1 GLU 310 H -0.06 0.25 0.22 -0.55 8.60 8.47 1u2xA1 GLU 310 HA -0.02 0.14 0.38 -0.75 4.29 4.04 1u2xA1 GLU 310 HB2 -0.05 0.03 0.16 -0.04 2.09 2.18 1u2xA1 GLU 310 HB3 -0.00 -0.00 0.09 -0.04 1.99 2.04 1u2xA1 GLU 310 HG2 0.04 0.04 -0.09 -0.04 2.34 2.30 1u2xA1 GLU 310 HG3 0.03 0.02 -0.01 -0.04 2.34 2.33 1u2xA1 ALA 311 H 0.02 0.05 -0.08 -0.55 8.40 7.85 1u2xA1 ALA 311 HA 0.12 0.17 0.36 -0.75 4.34 4.24 1u2xA1 ALA 311 HB3 0.08 0.01 0.04 -0.04 1.41 1.50 1u2xA1 GLU 312 H 0.03 -0.01 -0.44 -0.55 8.60 7.64 1u2xA1 GLU 312 HA 0.11 0.06 0.37 -0.75 4.29 4.07 1u2xA1 GLU 312 HB2 0.04 -0.08 0.12 -0.04 2.09 2.13 1u2xA1 GLU 312 HB3 0.14 0.10 -0.00 -0.04 1.99 2.18 1u2xA1 GLU 312 HG2 0.31 0.16 -0.24 -0.04 2.34 2.53 1u2xA1 GLU 312 HG3 0.12 -0.06 -0.16 -0.04 2.34 2.19 1u2xA1 ILE 313 H -0.01 0.43 -0.24 -0.55 8.25 7.89 1u2xA1 ILE 313 HA -0.06 0.05 0.16 -0.75 4.18 3.58 1u2xA1 ILE 313 HB 0.01 0.10 0.04 -0.04 1.89 2.00 1u2xA1 ILE 313 HG12 -0.04 0.01 -0.09 -0.04 1.49 1.33 1u2xA1 ILE 313 HG13 -0.03 0.06 -0.08 -0.04 1.21 1.11 1u2xA1 ILE 313 HG23 -0.00 0.01 -0.40 -0.04 0.93 0.49 1u2xA1 ILE 313 HD13 0.01 0.00 -0.09 -0.04 0.88 0.76 1u2xA1 ALA 314 H 0.05 0.32 -0.34 -0.55 8.40 7.88 1u2xA1 ALA 314 HA 0.05 0.06 0.63 -0.75 4.34 4.32 1u2xA1 ALA 314 HB3 0.10 0.03 0.07 -0.04 1.41 1.57 1u2xA1 GLN 315 H 0.05 0.40 -0.09 -0.55 8.47 8.28 1u2xA1 GLN 315 HA 0.02 0.02 0.39 -0.75 4.36 4.04 1u2xA1 GLN 315 HB2 0.10 0.06 0.16 -0.04 2.15 2.43 1u2xA1 GLN 315 HB3 0.10 -0.01 0.03 -0.04 2.02 2.09 1u2xA1 GLN 315 HG2 0.02 0.00 0.01 -0.04 2.40 2.40 1u2xA1 GLN 315 HG3 0.05 0.19 0.06 -0.04 2.39 2.65 1u2xA1 GLN 315 HE21 0.04 -0.11 -0.09 -0.04 6.97 6.77 1u2xA1 GLN 315 HE22 0.02 0.07 -0.07 -0.04 7.69 7.67 1u2xA1 ILE 316 H -0.01 0.57 -0.23 -0.55 8.25 8.03 1u2xA1 ILE 316 HA -0.01 0.02 0.34 -0.75 4.18 3.77 1u2xA1 ILE 316 HB -0.10 0.09 0.09 -0.04 1.89 1.92 1u2xA1 ILE 316 HG12 -0.43 -0.01 -0.03 -0.04 1.49 0.98 1u2xA1 ILE 316 HG13 -0.22 -0.02 -0.00 -0.04 1.21 0.92 1u2xA1 ILE 316 HG23 -0.08 0.01 -0.20 -0.04 0.93 0.62 1u2xA1 ILE 316 HD13 -0.62 -0.02 -0.12 -0.04 0.88 0.08 1u2xA1 LEU 317 H 0.01 0.58 -0.08 -0.55 8.37 8.33 1u2xA1 LEU 317 HA 0.11 0.05 0.36 -0.75 4.35 4.11 1u2xA1 LEU 317 HB2 0.05 0.06 0.19 -0.04 1.64 1.90 1u2xA1 LEU 317 HB3 0.11 -0.05 0.00 -0.04 1.64 1.66 1u2xA1 LEU 317 HG -0.03 0.08 0.06 -0.04 1.64 1.71 1u2xA1 LEU 317 HD13 -0.01 -0.04 -0.10 -0.04 0.93 0.74 1u2xA1 LEU 317 HD23 -0.16 0.02 -0.00 -0.04 0.89 0.71 1u2xA1 SER 318 H 0.04 0.66 -0.36 -0.55 8.46 8.26 1u2xA1 SER 318 HA 0.05 -0.09 0.15 -0.75 4.49 3.84 1u2xA1 SER 318 HB2 0.02 0.02 0.02 -0.04 3.95 3.96 1u2xA1 SER 318 HB3 0.02 0.14 0.09 -0.04 3.93 4.13 1u2xA1 VAL 319 H 0.04 0.44 -0.21 -0.55 8.24 7.97 1u2xA1 VAL 319 HA 0.02 0.10 0.60 -0.75 4.13 4.09 1u2xA1 VAL 319 HB 0.03 -0.04 0.12 -0.04 2.12 2.19 1u2xA1 VAL 319 HG13 0.03 -0.00 0.01 -0.04 0.97 0.96 1u2xA1 VAL 319 HG23 0.05 0.04 -0.02 -0.04 0.95 0.98 1u2xA1 LEU 320 H 0.08 0.33 -0.33 -0.55 8.37 7.90 1u2xA1 LEU 320 HA 0.05 0.12 0.69 -0.75 4.35 4.46 1u2xA1 LEU 320 HB2 0.23 -0.01 0.08 -0.04 1.64 1.89 1u2xA1 LEU 320 HB3 0.26 -0.01 0.05 -0.04 1.64 1.90 1u2xA1 LEU 320 HG 0.06 0.07 -0.10 -0.04 1.64 1.62 1u2xA1 LEU 320 HD13 0.08 -0.01 -0.10 -0.04 0.93 0.85 1u2xA1 LEU 320 HD23 0.05 0.01 -0.08 -0.04 0.89 0.83 1u2xA1 GLY 321 H 0.02 0.33 -0.28 -0.55 8.43 7.95 1u2xA1 GLY 321 HA2 -0.08 -0.02 0.23 -0.51 4.01 3.63 1u2xA1 GLY 321 HA3 -0.22 0.17 0.72 -0.51 4.01 4.16 1u2xA1 TYR 322 H 0.14 0.61 -0.03 -0.55 8.29 8.47 1u2xA1 TYR 322 HA 0.01 0.14 0.56 -0.75 4.56 4.52 1u2xA1 TYR 322 HB2 0.01 0.04 0.10 -0.04 3.06 3.16 1u2xA1 TYR 322 HB3 0.01 -0.12 0.10 -0.04 2.98 2.93 1u2xA1 TYR 322 HD2 0.01 -0.04 -0.10 -0.04 7.15 6.97 1u2xA1 TYR 322 HE2 0.01 0.03 -0.07 -0.04 6.85 6.78 1u2xA1 ARG 323 H 0.01 0.44 -0.13 -0.55 8.46 8.24 1u2xA1 ARG 323 HA 0.05 0.06 0.14 -0.75 4.34 3.83 1u2xA1 ARG 323 HB2 0.01 0.01 0.09 -0.04 1.90 1.97 1u2xA1 ARG 323 HB3 0.01 -0.00 0.03 -0.04 1.80 1.80 1u2xA1 ARG 323 HG2 0.01 0.06 -0.01 -0.04 1.67 1.69 1u2xA1 ARG 323 HG3 -0.01 0.04 -0.15 -0.04 1.67 1.51 1u2xA1 ARG 323 HD2 -0.01 0.06 0.01 -0.04 3.22 3.23 1u2xA1 ARG 323 HD3 -0.02 0.02 0.02 -0.04 3.22 3.20 1u2xA1 GLU 324 H 0.05 0.16 -0.06 -0.55 8.60 8.21 1u2xA1 GLU 324 HA 0.06 0.08 0.41 -0.75 4.29 4.09 1u2xA1 GLU 324 HB2 0.05 0.02 0.12 -0.04 2.09 2.25 1u2xA1 GLU 324 HB3 0.07 0.04 0.02 -0.04 1.99 2.09 1u2xA1 GLU 324 HG2 0.06 -0.01 -0.01 -0.04 2.34 2.35 1u2xA1 GLU 324 HG3 0.05 0.00 0.04 -0.04 2.34 2.39 1u2xA1 LEU 325 H 0.11 0.17 -0.24 -0.55 8.37 7.86 1u2xA1 LEU 325 HA 0.08 0.03 0.26 -0.75 4.35 3.97 1u2xA1 LEU 325 HB2 0.07 0.01 0.03 -0.04 1.64 1.71 1u2xA1 LEU 325 HB3 0.09 0.10 0.04 -0.04 1.64 1.83 1u2xA1 LEU 325 HG 0.03 -0.01 -0.17 -0.04 1.64 1.44 1u2xA1 LEU 325 HD13 0.04 -0.00 0.05 -0.04 0.93 0.97 1u2xA1 LEU 325 HD23 -0.06 0.03 -0.09 -0.04 0.89 0.74 1u2xA1 ALA 326 H 0.09 0.46 -0.25 -0.55 8.40 8.16 1u2xA1 ALA 326 HA 0.08 -0.01 0.44 -0.75 4.34 4.10 1u2xA1 ALA 326 HB3 0.06 0.02 0.04 -0.04 1.41 1.48 1u2xA1 ASP 327 H 0.07 0.66 -0.12 -0.55 8.40 8.47 1u2xA1 ASP 327 HA 0.11 -0.02 0.45 -0.75 4.63 4.41 1u2xA1 ASP 327 HB2 0.07 0.18 0.22 -0.04 2.71 3.14 1u2xA1 ASP 327 HB3 0.08 -0.05 0.04 -0.04 2.70 2.73 1u2xA1 ARG 328 H 0.12 0.53 -0.17 -0.55 8.46 8.38 1u2xA1 ARG 328 HA 0.27 0.00 0.37 -0.75 4.34 4.23 1u2xA1 ARG 328 HB2 0.15 0.06 0.09 -0.04 1.90 2.15 1u2xA1 ARG 328 HB3 0.12 0.13 0.18 -0.04 1.80 2.19 1u2xA1 ARG 328 HG2 0.15 -0.07 -0.12 -0.04 1.67 1.58 1u2xA1 ARG 328 HG3 0.24 -0.02 0.01 -0.04 1.67 1.86 1u2xA1 ARG 328 HD2 0.08 0.02 -0.04 -0.04 3.22 3.23 1u2xA1 ARG 328 HD3 0.07 0.01 -0.03 -0.04 3.22 3.22 1u2xA1 ILE 329 H 0.12 0.62 -0.11 -0.55 8.25 8.33 1u2xA1 ILE 329 HA 0.12 -0.11 0.38 -0.75 4.18 3.81 1u2xA1 ILE 329 HB 0.11 0.15 0.16 -0.04 1.89 2.26 1u2xA1 ILE 329 HG12 0.07 -0.10 -0.22 -0.04 1.49 1.20 1u2xA1 ILE 329 HG13 0.08 -0.00 -0.05 -0.04 1.21 1.20 1u2xA1 ILE 329 HG23 0.09 -0.03 -0.18 -0.04 0.93 0.77 1u2xA1 ILE 329 HD13 0.04 0.04 -0.18 -0.04 0.88 0.74 1u2xA1 PHE 330 H 0.22 0.55 -0.19 -0.55 8.34 8.37 1u2xA1 PHE 330 HA 0.01 -0.04 0.26 -0.75 4.62 4.10 1u2xA1 PHE 330 HB2 0.01 -0.02 0.09 -0.04 3.15 3.18 1u2xA1 PHE 330 HB3 -0.01 0.10 0.18 -0.04 3.06 3.28 1u2xA1 PHE 330 HD2 -0.01 -0.01 -0.04 -0.04 7.28 7.18 1u2xA1 PHE 330 HE2 -0.01 -0.03 -0.03 -0.04 7.38 7.28 1u2xA1 PHE 330 HZ -0.00 -0.01 -0.02 -0.04 7.32 7.25 1u2xA1 THR 331 H 0.04 0.56 -0.14 -0.55 8.28 8.19 1u2xA1 THR 331 HA -0.32 0.02 0.35 -0.75 4.39 3.69 1u2xA1 THR 331 HB -0.48 0.01 0.13 -0.04 4.32 3.95 1u2xA1 THR 331 HG23 -1.01 -0.02 -0.12 -0.04 1.22 0.02 1u2xA1 TYR 332 H 0.05 0.52 -0.04 -0.55 8.29 8.27 1u2xA1 TYR 332 HA -0.00 0.23 0.87 -0.75 4.56 4.90 1u2xA1 TYR 332 HB2 0.03 0.00 0.05 -0.04 3.06 3.11 1u2xA1 TYR 332 HB3 0.03 -0.06 0.05 -0.04 2.98 2.95 1u2xA1 TYR 332 HD2 0.03 0.03 0.01 -0.04 7.15 7.17 1u2xA1 TYR 332 HE2 0.03 -0.01 -0.04 -0.04 6.85 6.78 1u2xA1 ASN 333 H 0.09 0.42 0.08 -0.55 8.53 8.58 1u2xA1 ASN 333 HA 0.09 0.04 0.32 -0.75 4.76 4.45 1u2xA1 ASN 333 HB2 0.07 0.12 -0.18 -0.04 2.88 2.86 1u2xA1 ASN 333 HB3 0.09 -0.14 0.16 -0.04 2.79 2.86 1u2xA1 ASN 333 HD21 -0.10 0.01 -0.05 -0.04 7.03 6.85 1u2xA1 ASN 333 HD22 -0.01 -0.01 -0.14 -0.04 7.74 7.54 1u2xA1 ARG 334 H 0.13 0.06 -0.25 -0.55 8.46 7.84 1u2xA1 ARG 334 HA 0.10 0.24 0.81 -0.75 4.34 4.74 1u2xA1 ARG 334 HB2 0.05 -0.12 -0.02 -0.04 1.90 1.78 1u2xA1 ARG 334 HB3 0.03 -0.05 -0.02 -0.04 1.80 1.72 1u2xA1 ARG 334 HG2 0.07 0.12 -0.10 -0.04 1.67 1.72 1u2xA1 ARG 334 HG3 0.12 -0.01 -0.21 -0.04 1.67 1.52 1u2xA1 ARG 334 HD2 -0.03 0.05 -0.04 -0.04 3.22 3.16 1u2xA1 ARG 334 HD3 -0.10 0.03 -0.05 -0.04 3.22 3.06 1u2xA1 LEU 335 H 0.03 0.22 0.14 -0.55 8.37 8.21 1u2xA1 LEU 335 HA -0.02 0.08 0.19 -0.75 4.35 3.85 1u2xA1 LEU 335 HB2 -0.24 0.03 0.07 -0.04 1.64 1.46 1u2xA1 LEU 335 HB3 -0.10 -0.03 0.09 -0.04 1.64 1.56 1u2xA1 LEU 335 HG -0.11 0.04 -0.30 -0.04 1.64 1.22 1u2xA1 LEU 335 HD13 -0.80 -0.00 -0.07 -0.04 0.93 0.02 1u2xA1 LEU 335 HD23 -0.20 -0.00 -0.18 -0.04 0.89 0.47 1u2xA1 GLU 336 H -0.01 0.08 -0.17 -0.55 8.60 7.95 1u2xA1 GLU 336 HA 0.01 0.14 0.32 -0.75 4.29 4.00 1u2xA1 GLU 336 HB2 -0.01 0.05 0.05 -0.04 2.09 2.13 1u2xA1 GLU 336 HB3 -0.00 -0.06 -0.04 -0.04 1.99 1.84 1u2xA1 GLU 336 HG2 0.00 -0.01 -0.34 -0.04 2.34 1.94 1u2xA1 GLU 336 HG3 -0.00 0.07 -0.00 -0.04 2.34 2.37 1u2xA1 ASP 337 H 0.03 0.15 -0.28 -0.55 8.40 7.76 1u2xA1 ASP 337 HA 0.02 0.11 0.58 -0.75 4.63 4.59 1u2xA1 ASP 337 HB2 0.07 0.06 -0.00 -0.04 2.71 2.79 1u2xA1 ASP 337 HB3 0.06 0.01 0.01 -0.04 2.70 2.74 1u2xA1 SER 338 H 0.06 0.44 -0.21 -0.55 8.46 8.20 1u2xA1 SER 338 HA 0.04 0.04 0.48 -0.75 4.49 4.30 1u2xA1 SER 338 HB2 0.14 0.12 -0.04 -0.04 3.95 4.13 1u2xA1 SER 338 HB3 0.11 -0.01 -0.14 -0.04 3.93 3.84 1u2xA1 ILE 339 H 0.02 0.40 -0.17 -0.55 8.25 7.94 1u2xA1 ILE 339 HA 0.01 0.06 0.41 -0.75 4.18 3.90 1u2xA1 ILE 339 HB 0.02 0.03 0.08 -0.04 1.89 1.98 1u2xA1 ILE 339 HG12 0.04 0.03 -0.10 -0.04 1.49 1.42 1u2xA1 ILE 339 HG13 -0.02 0.03 -0.05 -0.04 1.21 1.12 1u2xA1 ILE 339 HG23 0.05 0.02 -0.20 -0.04 0.93 0.76 1u2xA1 ILE 339 HD13 0.12 -0.03 -0.16 -0.04 0.88 0.78 1u2xA1 LEU 340 H -0.00 0.42 -0.15 -0.55 8.37 8.09 1u2xA1 LEU 340 HA -0.04 0.10 0.35 -0.75 4.35 4.00 1u2xA1 LEU 340 HB2 -0.01 0.02 0.10 -0.04 1.64 1.71 1u2xA1 LEU 340 HB3 -0.02 -0.03 0.12 -0.04 1.64 1.67 1u2xA1 LEU 340 HG -0.06 0.01 -0.24 -0.04 1.64 1.31 1u2xA1 LEU 340 HD13 -0.03 0.01 0.03 -0.04 0.93 0.90 1u2xA1 LEU 340 HD23 -0.00 -0.03 -0.03 -0.04 0.89 0.79 1u2xA1 GLY 341 H -0.03 0.41 -0.28 -0.55 8.43 7.99 1u2xA1 GLY 341 HA2 -0.13 0.00 0.32 -0.51 4.01 3.69 1u2xA1 GLY 341 HA3 -0.05 -0.04 0.25 -0.51 4.01 3.66 1u2xA1 GLY 342 H -0.05 0.57 -0.30 -0.55 8.43 8.11 1u2xA1 GLY 342 HA2 -0.07 -0.09 0.24 -0.51 4.01 3.59 1u2xA1 GLY 342 HA3 -0.06 0.08 0.18 -0.51 4.01 3.70 1u2xA1 ILE 344 HA -0.17 -0.10 0.32 -0.75 4.18 3.48 1u2xA1 ILE 344 HB -0.31 0.09 0.08 -0.04 1.89 1.71 1u2xA1 ILE 344 HG12 -0.24 -0.05 0.04 -0.04 1.49 1.19 1u2xA1 ILE 344 HG13 -0.18 0.14 0.09 -0.04 1.21 1.22 1u2xA1 ILE 344 HG23 -0.73 -0.03 -0.16 -0.04 0.93 -0.04 1u2xA1 ILE 344 HD13 -0.41 -0.04 -0.07 -0.04 0.88 0.32 1u2xA1 ILE 345 H -0.15 0.55 -0.98 -0.55 8.25 7.12 1u2xA1 ILE 345 HA -0.04 -0.01 0.29 -0.75 4.18 3.66 1u2xA1 ILE 345 HB -0.06 0.16 0.16 -0.04 1.89 2.11 1u2xA1 ILE 345 HG12 -0.04 -0.08 -0.08 -0.04 1.49 1.24 1u2xA1 ILE 345 HG13 -0.09 0.15 -0.04 -0.04 1.21 1.19 1u2xA1 ILE 345 HG23 0.11 -0.03 -0.14 -0.04 0.93 0.82 1u2xA1 ILE 345 HD13 -0.06 -0.02 -0.09 -0.04 0.88 0.66 1u2xA1 LEU 346 H -0.22 0.68 0.22 -0.55 8.37 8.49 1u2xA1 LEU 346 HA -0.60 -0.03 0.33 -0.75 4.35 3.29 1u2xA1 LEU 346 HB2 -0.38 0.02 0.03 -0.04 1.64 1.27 1u2xA1 LEU 346 HB3 -0.56 0.02 -0.09 -0.04 1.64 0.96 1u2xA1 LEU 346 HG -0.44 0.03 -0.28 -0.04 1.64 0.91 1u2xA1 LEU 346 HD13 -0.86 -0.01 -0.27 -0.04 0.93 -0.25 1u2xA1 LEU 346 HD23 -0.49 0.02 -0.30 -0.04 0.89 0.07 1u2xA1 ASP 347 H -0.23 0.15 -0.31 -0.55 8.40 7.46 1u2xA1 ASP 347 HA 0.12 0.06 0.41 -0.75 4.63 4.46 1u2xA1 ASP 347 HB2 0.08 -0.03 0.01 -0.04 2.71 2.74 1u2xA1 ASP 347 HB3 -0.03 0.09 0.04 -0.04 2.70 2.75 1u2xA1 GLU 348 H -0.04 0.49 -0.23 -0.55 8.60 8.28 1u2xA1 GLU 348 HA 0.05 0.03 0.49 -0.75 4.29 4.10 1u2xA1 GLU 348 HB2 0.03 0.02 0.10 -0.04 2.09 2.20 1u2xA1 GLU 348 HB3 0.07 -0.07 -0.07 -0.04 1.99 1.88 1u2xA1 GLU 348 HG2 0.05 -0.04 0.02 -0.04 2.34 2.34 1u2xA1 GLU 348 HG3 0.06 -0.03 -0.04 -0.04 2.34 2.30 1u2xA1 LEU 349 H 0.00 0.51 -0.04 -0.55 8.37 8.29 1u2xA1 LEU 349 HA 0.09 0.13 0.63 -0.75 4.35 4.44 1u2xA1 LEU 349 HB2 0.31 0.03 0.03 -0.04 1.64 1.96 1u2xA1 LEU 349 HB3 0.28 -0.06 -0.06 -0.04 1.64 1.75 1u2xA1 LEU 349 HG 0.09 0.02 -0.03 -0.04 1.64 1.68 1u2xA1 LEU 349 HD13 0.10 -0.05 -0.06 -0.04 0.93 0.88 1u2xA1 LEU 349 HD23 0.07 0.02 -0.13 -0.04 0.89 0.80 1u2xA1 ASN 350 H -0.11 0.44 0.00 -0.55 8.53 8.32 1u2xA1 ASN 350 HA 0.03 0.10 0.36 -0.75 4.76 4.49 1u2xA1 ASN 350 HB2 0.05 0.05 -0.25 -0.04 2.88 2.68 1u2xA1 ASN 350 HB3 0.06 0.11 -0.03 -0.04 2.79 2.89 1u2xA1 ASN 350 HD21 -0.01 -0.10 0.05 -0.04 7.03 6.92 1u2xA1 ASN 350 HD22 0.03 -0.00 0.05 -0.04 7.74 7.77 1u2xA1 PHE 351 H -0.37 -0.13 -0.28 -0.55 8.34 7.00 1u2xA1 PHE 351 HA 0.10 0.32 0.71 -0.75 4.62 4.99 1u2xA1 PHE 351 HB2 0.05 -0.05 -0.04 -0.04 3.15 3.07 1u2xA1 PHE 351 HB3 0.06 0.28 0.01 -0.04 3.06 3.36 1u2xA1 PHE 351 HD2 0.01 0.06 -0.22 -0.04 7.28 7.09 1u2xA1 PHE 351 HE2 -0.05 -0.02 -0.26 -0.04 7.38 7.01 1u2xA1 PHE 351 HZ -0.08 -0.08 -0.17 -0.04 7.32 6.95 1u2xA1 GLU 352 H 0.38 0.56 0.35 -0.55 8.60 9.34 1u2xA1 GLU 352 HA 0.28 0.18 0.76 -0.75 4.29 4.76 1u2xA1 GLU 352 HB2 0.17 0.04 0.04 -0.04 2.09 2.30 1u2xA1 GLU 352 HB3 0.21 0.01 0.23 -0.04 1.99 2.40 1u2xA1 GLU 352 HG2 0.20 -0.04 -0.21 -0.04 2.34 2.25 1u2xA1 GLU 352 HG3 0.19 -0.04 0.03 -0.04 2.34 2.48 1u2xA1 ILE 353 H 0.31 0.49 0.34 -0.55 8.25 8.84 1u2xA1 ILE 353 HA -0.02 0.24 0.85 -0.75 4.18 4.49 1u2xA1 ILE 353 HB -0.05 0.09 -0.14 -0.04 1.89 1.75 1u2xA1 ILE 353 HG12 -0.04 -0.06 -0.32 -0.04 1.49 1.03 1u2xA1 ILE 353 HG13 -0.13 0.11 -0.04 -0.04 1.21 1.10 1u2xA1 ILE 353 HG23 -0.27 -0.04 -0.10 -0.04 0.93 0.48 1u2xA1 ILE 353 HD13 -1.09 -0.02 -0.10 -0.04 0.88 -0.38 1u2xA1 LEU 354 H 0.08 0.74 0.39 -0.55 8.37 9.03 1u2xA1 LEU 354 HA 0.28 0.16 1.00 -0.75 4.35 5.04 1u2xA1 LEU 354 HB2 0.27 0.00 -0.00 -0.04 1.64 1.87 1u2xA1 LEU 354 HB3 0.05 0.04 0.19 -0.04 1.64 1.88 1u2xA1 LEU 354 HG 0.07 -0.05 -0.34 -0.04 1.64 1.28 1u2xA1 LEU 354 HD13 0.11 0.02 -0.07 -0.04 0.93 0.94 1u2xA1 LEU 354 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 1u2xA1 GLN 355 H 0.14 0.77 0.42 -0.55 8.47 9.26 1u2xA1 GLN 355 HA 0.06 0.20 0.89 -0.75 4.36 4.75 1u2xA1 GLN 355 HB2 0.17 0.04 -0.02 -0.04 2.15 2.30 1u2xA1 GLN 355 HB3 0.16 -0.06 0.16 -0.04 2.02 2.24 1u2xA1 GLN 355 HG2 -0.12 0.08 -0.01 -0.04 2.40 2.30 1u2xA1 GLN 355 HG3 -0.35 0.02 -0.03 -0.04 2.39 1.99 1u2xA1 GLN 355 HE21 0.13 -0.11 -0.12 -0.04 6.97 6.83 1u2xA1 GLN 355 HE22 0.09 0.06 -0.08 -0.04 7.69 7.73 1u2xA1 VAL 356 H -0.00 0.31 0.14 -0.55 8.24 8.13 1u2xA1 VAL 356 HA -0.13 0.26 0.90 -0.75 4.13 4.41 1u2xA1 VAL 356 HB 0.03 0.03 -0.01 -0.04 2.12 2.13 1u2xA1 VAL 356 HG13 -0.05 -0.02 -0.29 -0.04 0.97 0.57 1u2xA1 VAL 356 HG23 -0.00 0.02 -0.20 -0.04 0.95 0.72 1u2xA1 HIS 357 H -0.41 0.58 0.32 -0.55 8.41 8.36 1u2xA1 HIS 357 HA -0.10 0.23 1.04 -0.75 4.63 5.05 1u2xA1 HIS 357 HB2 -0.07 0.02 0.01 -0.04 3.26 3.19 1u2xA1 HIS 357 HB3 -0.05 0.05 0.04 -0.04 3.20 3.20 1u2xA1 HIS 357 HD2 -0.03 -0.06 -0.04 -0.04 6.97 6.80 1u2xA1 HIS 357 HE1 0.05 -0.00 -0.26 -0.04 7.75 7.50 1u2xA1 THR 358 H -0.15 0.57 0.26 -0.55 8.28 8.41 1u2xA1 THR 358 HA -0.14 0.02 0.80 -0.75 4.39 4.32 1u2xA1 THR 358 HB -0.25 -0.11 0.18 -0.04 4.32 4.10 1u2xA1 THR 358 HG23 -0.37 0.01 -0.24 -0.04 1.22 0.58 1u2xA1 THR 359 H -0.15 0.14 0.15 -0.55 8.28 7.86 1u2xA1 THR 359 HA -0.22 0.10 0.34 -0.75 4.39 3.85 1u2xA1 THR 359 HB -0.41 -0.04 0.15 -0.04 4.32 3.98 1u2xA1 THR 359 HG23 -0.63 0.02 -0.05 -0.04 1.22 0.52 1u2xA1 TYR 360 H -0.09 0.03 -0.16 -0.55 8.29 7.52 1u2xA1 TYR 360 HA 0.04 0.20 0.59 -0.75 4.56 4.64 1u2xA1 TYR 360 HB2 0.15 0.03 -0.00 -0.04 3.06 3.20 1u2xA1 TYR 360 HB3 0.13 -0.03 0.06 -0.04 2.98 3.09 1u2xA1 TYR 360 HD2 0.06 -0.02 0.01 -0.04 7.15 7.16 1u2xA1 TYR 360 HE2 0.03 0.02 -0.00 -0.04 6.85 6.85 1u2xA1 TYR 361 H -0.20 0.21 -0.19 -0.55 8.29 7.56 1u2xA1 TYR 361 HA 0.04 0.24 0.77 -0.75 4.56 4.86 1u2xA1 TYR 361 HB2 -0.04 0.20 -0.03 -0.04 3.06 3.15 1u2xA1 TYR 361 HB3 0.04 -0.04 -0.31 -0.04 2.98 2.63 1u2xA1 TYR 361 HD2 0.02 0.06 -0.23 -0.04 7.15 6.96 1u2xA1 TYR 361 HE2 0.01 0.04 -0.15 -0.04 6.85 6.71 1u2xA1 LEU 362 H 0.10 0.54 0.09 -0.55 8.37 8.55 1u2xA1 LEU 362 HA -0.01 0.27 0.59 -0.75 4.35 4.44 1u2xA1 LEU 362 HB2 0.00 -0.01 0.08 -0.04 1.64 1.67 1u2xA1 LEU 362 HB3 -0.03 0.07 0.15 -0.04 1.64 1.78 1u2xA1 LEU 362 HG 0.04 -0.01 -0.18 -0.04 1.64 1.45 1u2xA1 LEU 362 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.87 1u2xA1 LEU 362 HD23 0.00 0.01 0.00 -0.04 0.89 0.86 1u2xA1 TYR 364 HA 0.03 0.13 0.48 -0.75 4.56 4.44 1u2xA1 TYR 364 HB2 0.05 -0.07 0.06 -0.04 3.06 3.06 1u2xA1 TYR 364 HB3 0.04 0.02 -0.08 -0.04 2.98 2.91 1u2xA1 TYR 364 HD2 0.05 0.10 -0.08 -0.04 7.15 7.18 1u2xA1 TYR 364 HE2 0.07 0.01 -0.08 -0.04 6.85 6.81 1u2xA1 ILE 365 H 0.15 0.49 0.35 -0.55 8.25 8.69 1u2xA1 ILE 365 HA 0.05 0.41 0.92 -0.75 4.18 4.81 1u2xA1 ILE 365 HB -0.06 -0.13 0.20 -0.04 1.89 1.86 1u2xA1 ILE 365 HG12 0.01 0.07 0.05 -0.04 1.49 1.58 1u2xA1 ILE 365 HG13 0.03 -0.04 -0.32 -0.04 1.21 0.83 1u2xA1 ILE 365 HG23 -0.19 0.01 -0.12 -0.04 0.93 0.59 1u2xA1 ILE 365 HD13 -0.07 -0.01 0.00 -0.04 0.88 0.76 1u2xA1 THR 366 H 0.04 0.69 0.32 -0.55 8.28 8.78 1u2xA1 THR 366 HA -0.09 0.22 1.05 -0.75 4.39 4.82 1u2xA1 THR 366 HB 0.02 0.04 0.24 -0.04 4.32 4.59 1u2xA1 THR 366 HG23 -0.05 -0.01 -0.14 -0.04 1.22 0.97 1u2xA1 HIS 367 H -0.02 0.30 0.26 -0.55 8.41 8.41 1u2xA1 HIS 367 HA 0.06 0.24 0.78 -0.75 4.63 4.95 1u2xA1 HIS 367 HB2 0.01 -0.04 0.09 -0.04 3.26 3.28 1u2xA1 HIS 367 HB3 -0.02 -0.05 0.14 -0.04 3.20 3.23 1u2xA1 HIS 367 HD2 0.02 0.04 0.21 -0.04 6.97 7.19 1u2xA1 HIS 367 HE1 0.03 0.03 -0.04 -0.04 7.75 7.72 1u2xA1 ARG 368 H -0.02 0.39 0.25 -0.55 8.46 8.53 1u2xA1 ARG 368 HA 0.00 0.04 0.17 -0.75 4.34 3.80 1u2xA1 ARG 368 HB2 -0.03 -0.00 0.02 -0.04 1.90 1.85 1u2xA1 ARG 368 HB3 -0.09 0.14 -0.03 -0.04 1.80 1.79 1u2xA1 ARG 368 HG2 -0.04 -0.08 0.08 -0.04 1.67 1.59 1u2xA1 ARG 368 HG3 -0.03 -0.00 -0.19 -0.04 1.67 1.41 1u2xA1 ARG 368 HD2 -0.09 -0.01 0.01 -0.04 3.22 3.09 1u2xA1 ARG 368 HD3 -0.05 -0.05 -0.03 -0.04 3.22 3.06 1u2xA1 ASP 369 H 0.04 0.02 -0.36 -0.55 8.40 7.55 1u2xA1 ASP 369 HA -0.00 0.22 0.66 -0.75 4.63 4.75 1u2xA1 ASP 369 HB2 -0.01 0.01 0.10 -0.04 2.71 2.77 1u2xA1 ASP 369 HB3 -0.01 -0.05 -0.01 -0.04 2.70 2.59 1u2xA1 ASN 370 H 0.05 0.45 -0.33 -0.55 8.53 8.15 1u2xA1 ASN 370 HA 0.04 0.05 0.48 -0.75 4.76 4.58 1u2xA1 ASN 370 HB2 0.07 0.02 0.15 -0.04 2.88 3.08 1u2xA1 ASN 370 HB3 0.02 0.04 0.04 -0.04 2.79 2.84 1u2xA1 ASN 370 HD21 0.32 -0.04 -0.02 -0.04 7.03 7.25 1u2xA1 ASN 370 HD22 0.14 0.07 0.05 -0.04 7.74 7.95 1u2xA1 PRO 371 HA -0.14 0.10 0.37 -0.51 4.44 4.25 1u2xA1 PRO 371 HB2 -0.45 0.00 -0.02 -0.04 2.28 1.78 1u2xA1 PRO 371 HB3 -0.16 0.01 0.12 -0.04 2.02 1.95 1u2xA1 PRO 371 HG2 -0.10 0.04 0.09 -0.04 2.03 2.01 1u2xA1 PRO 371 HG3 -0.05 0.07 0.12 -0.04 2.03 2.12 1u2xA1 PRO 371 HD2 -0.03 0.01 0.19 -0.04 3.68 3.80 1u2xA1 PRO 371 HD3 -0.01 0.17 0.27 -0.04 3.65 4.05 1u2xA1 LEU 372 H -0.14 0.04 -0.27 -0.55 8.37 7.45 1u2xA1 LEU 372 HA -0.29 0.03 0.32 -0.75 4.35 3.66 1u2xA1 LEU 372 HB2 -0.03 -0.00 -0.04 -0.04 1.64 1.53 1u2xA1 LEU 372 HB3 -0.07 0.01 -0.14 -0.04 1.64 1.40 1u2xA1 LEU 372 HG -0.05 -0.00 -0.10 -0.04 1.64 1.45 1u2xA1 LEU 372 HD13 -0.18 0.01 -0.11 -0.04 0.93 0.61 1u2xA1 LEU 372 HD23 0.13 -0.02 -0.18 -0.04 0.89 0.79 1u2xA1 SER 373 H -0.04 0.07 0.15 -0.55 8.46 8.10 1u2xA1 SER 373 HA -0.02 0.28 0.70 -0.75 4.49 4.70 1u2xA1 SER 373 HB2 -0.01 -0.01 0.17 -0.04 3.95 4.06 1u2xA1 SER 373 HB3 0.01 0.17 0.15 -0.04 3.93 4.22 1u2xA1 GLU 374 H 0.00 0.23 0.13 -0.55 8.60 8.42 1u2xA1 GLU 374 HA 0.04 0.14 0.48 -0.75 4.29 4.18 1u2xA1 GLU 374 HB2 0.02 -0.03 0.13 -0.04 2.09 2.18 1u2xA1 GLU 374 HB3 0.05 0.03 0.04 -0.04 1.99 2.08 1u2xA1 GLU 374 HG2 0.05 0.04 -0.00 -0.04 2.34 2.38 1u2xA1 GLU 374 HG3 0.02 0.03 0.08 -0.04 2.34 2.43 1u2xA1 GLU 375 H -0.01 0.10 -0.16 -0.55 8.60 7.98 1u2xA1 GLU 375 HA 0.01 0.11 0.28 -0.75 4.29 3.94 1u2xA1 GLU 375 HB2 -0.00 0.04 0.05 -0.04 2.09 2.13 1u2xA1 GLU 375 HB3 -0.03 -0.02 0.04 -0.04 1.99 1.94 1u2xA1 GLU 375 HG2 -0.01 0.04 -0.07 -0.04 2.34 2.25 1u2xA1 GLU 375 HG3 -0.05 0.02 -0.42 -0.04 2.34 1.85 1u2xA1 GLU 376 H -0.12 0.07 -0.34 -0.55 8.60 7.66 1u2xA1 GLU 376 HA -0.51 0.08 0.49 -0.75 4.29 3.60 1u2xA1 GLU 376 HB2 -0.27 0.06 0.03 -0.04 2.09 1.87 1u2xA1 GLU 376 HB3 -1.08 0.06 -0.04 -0.04 1.99 0.88 1u2xA1 GLU 376 HG2 -0.73 0.06 -0.01 -0.04 2.34 1.62 1u2xA1 GLU 376 HG3 -0.24 -0.12 0.01 -0.04 2.34 1.94 1u2xA1 LEU 377 H -0.03 0.58 -0.22 -0.55 8.37 8.16 1u2xA1 LEU 377 HA 0.19 0.03 0.45 -0.75 4.35 4.26 1u2xA1 LEU 377 HB2 0.08 0.08 0.10 -0.04 1.64 1.86 1u2xA1 LEU 377 HB3 0.20 -0.00 -0.03 -0.04 1.64 1.76 1u2xA1 LEU 377 HG -0.01 0.05 -0.15 -0.04 1.64 1.49 1u2xA1 LEU 377 HD13 0.01 -0.00 -0.22 -0.04 0.93 0.68 1u2xA1 LEU 377 HD23 -0.22 -0.01 -0.09 -0.04 0.89 0.53 1u2xA1 ALA 378 H 0.09 0.62 -0.17 -0.55 8.40 8.39 1u2xA1 ALA 378 HA 0.13 0.00 0.29 -0.75 4.34 4.01 1u2xA1 ALA 378 HB3 0.06 0.02 0.02 -0.04 1.41 1.47 1u2xA1 LYS 379 H 0.08 0.55 -0.17 -0.55 8.42 8.33 1u2xA1 LYS 379 HA 0.19 -0.00 0.45 -0.75 4.32 4.20 1u2xA1 LYS 379 HB2 0.08 0.09 0.18 -0.04 1.87 2.18 1u2xA1 LYS 379 HB3 0.34 -0.02 0.01 -0.04 1.79 2.08 1u2xA1 LYS 379 HG2 0.15 -0.05 0.03 -0.04 1.46 1.55 1u2xA1 LYS 379 HG3 0.07 0.11 0.06 -0.04 1.46 1.65 1u2xA1 LYS 379 HD2 0.26 0.02 -0.02 -0.04 1.69 1.91 1u2xA1 LYS 379 HD3 0.13 -0.02 -0.02 -0.04 1.68 1.72 1u2xA1 LYS 379 HE2 0.02 -0.04 -0.08 -0.04 2.99 2.84 1u2xA1 LYS 379 HE3 -0.11 0.02 -0.16 -0.04 2.99 2.70 1u2xA1 SER 380 H 0.31 0.46 -0.43 -0.55 8.46 8.26 1u2xA1 SER 380 HA 0.32 0.01 0.33 -0.75 4.49 4.40 1u2xA1 SER 380 HB2 0.51 0.01 -0.06 -0.04 3.95 4.37 1u2xA1 SER 380 HB3 0.53 0.16 0.15 -0.04 3.93 4.73 1u2xA1 LEU 381 H 0.25 0.59 -0.03 -0.55 8.37 8.64 1u2xA1 LEU 381 HA 0.02 -0.04 0.50 -0.75 4.35 4.08 1u2xA1 LEU 381 HB2 0.09 0.13 0.07 -0.04 1.64 1.88 1u2xA1 LEU 381 HB3 0.01 -0.11 -0.04 -0.04 1.64 1.47 1u2xA1 LEU 381 HG -0.08 0.17 -0.01 -0.04 1.64 1.68 1u2xA1 LEU 381 HD13 -0.02 0.01 -0.38 -0.04 0.93 0.50 1u2xA1 LEU 381 HD23 -0.71 -0.03 -0.02 -0.04 0.89 0.09 1u2xA1 GLU 382 H 0.20 0.59 -0.29 -0.55 8.60 8.55 1u2xA1 GLU 382 HA 0.22 -0.01 0.28 -0.75 4.29 4.02 1u2xA1 GLU 382 HB2 0.23 0.14 0.12 -0.04 2.09 2.55 1u2xA1 GLU 382 HB3 0.25 -0.04 -0.10 -0.04 1.99 2.07 1u2xA1 GLU 382 HG2 0.28 -0.04 -0.01 -0.04 2.34 2.53 1u2xA1 GLU 382 HG3 0.14 0.12 -0.01 -0.04 2.34 2.55 1u2xA1 PHE 383 H 0.36 0.56 -0.20 -0.55 8.34 8.51 1u2xA1 PHE 383 HA 0.30 0.01 0.52 -0.75 4.62 4.70 1u2xA1 PHE 383 HB2 0.13 0.06 0.12 -0.04 3.15 3.42 1u2xA1 PHE 383 HB3 0.12 0.15 0.10 -0.04 3.06 3.39 1u2xA1 PHE 383 HD2 -0.03 -0.03 -0.15 -0.04 7.28 7.03 1u2xA1 PHE 383 HE2 -0.32 0.02 -0.00 -0.04 7.38 7.03 1u2xA1 PHE 383 HZ -0.26 0.02 -0.00 -0.04 7.32 7.03 1u2xA1 GLY 384 H 0.27 0.51 -0.28 -0.55 8.43 8.39 1u2xA1 GLY 384 HA2 0.18 -0.05 0.36 -0.51 4.01 3.99 1u2xA1 GLY 384 HA3 0.11 0.09 0.37 -0.51 4.01 4.07 1u2xA1 THR 385 H 0.08 0.63 -0.04 -0.55 8.28 8.40 1u2xA1 THR 385 HA -0.03 -0.02 0.45 -0.75 4.39 4.04 1u2xA1 THR 385 HB 0.05 0.02 0.06 -0.04 4.32 4.41 1u2xA1 THR 385 HG23 0.12 0.09 -0.02 -0.04 1.22 1.36 1u2xA1 THR 386 H -0.02 0.51 -0.25 -0.55 8.28 7.97 1u2xA1 THR 386 HA -0.24 0.09 0.52 -0.75 4.39 4.01 1u2xA1 THR 386 HB -0.21 0.09 0.17 -0.04 4.32 4.34 1u2xA1 THR 386 HG23 -0.68 0.00 -0.19 -0.04 1.22 0.32 1u2xA1 LEU 387 H -0.13 0.72 -0.01 -0.55 8.37 8.41 1u2xA1 LEU 387 HA -0.11 0.01 0.42 -0.75 4.35 3.92 1u2xA1 LEU 387 HB2 -0.14 0.07 0.11 -0.04 1.64 1.63 1u2xA1 LEU 387 HB3 0.00 0.09 0.12 -0.04 1.64 1.81 1u2xA1 LEU 387 HG 0.01 -0.07 -0.24 -0.04 1.64 1.29 1u2xA1 LEU 387 HD13 0.06 -0.00 0.00 -0.04 0.93 0.95 1u2xA1 LEU 387 HD23 0.16 0.02 -0.06 -0.04 0.89 0.97 1u2xA1 ALA 388 H -0.06 0.58 -0.22 -0.55 8.40 8.16 1u2xA1 ALA 388 HA -0.06 -0.03 0.43 -0.75 4.34 3.92 1u2xA1 ALA 388 HB3 -0.07 0.00 0.03 -0.04 1.41 1.32 1u2xA1 ALA 389 H -0.12 0.55 -0.19 -0.55 8.40 8.09 1u2xA1 ALA 389 HA -0.10 -0.04 0.51 -0.75 4.34 3.96 1u2xA1 ALA 389 HB3 -0.15 0.06 0.14 -0.04 1.41 1.42 1u2xA1 ALA 390 H -0.17 0.67 -0.11 -0.55 8.40 8.25 1u2xA1 ALA 390 HA -0.12 0.02 0.43 -0.75 4.34 3.92 1u2xA1 ALA 390 HB3 -0.15 0.05 0.16 -0.04 1.41 1.43 1u2xA1 ARG 391 H -0.07 0.55 -0.14 -0.55 8.46 8.24 1u2xA1 ARG 391 HA -0.04 -0.06 0.19 -0.75 4.34 3.67 1u2xA1 ARG 391 HB2 -0.03 0.01 -0.02 -0.04 1.90 1.81 1u2xA1 ARG 391 HB3 -0.05 0.10 0.10 -0.04 1.80 1.91 1u2xA1 ARG 391 HG2 -0.04 0.04 -0.28 -0.04 1.67 1.34 1u2xA1 ARG 391 HG3 -0.04 -0.09 -0.21 -0.04 1.67 1.29 1u2xA1 ARG 391 HD2 -0.02 -0.02 -0.10 -0.04 3.22 3.04 1u2xA1 ARG 391 HD3 -0.03 -0.01 -0.10 -0.04 3.22 3.03 1u2xA1 ALA 392 H -0.07 0.61 -0.19 -0.55 8.40 8.20 1u2xA1 ALA 392 HA -0.05 0.04 0.42 -0.75 4.34 3.99 1u2xA1 ALA 392 HB3 -0.06 0.01 0.11 -0.04 1.41 1.43 1u2xA1 SER 393 H -0.06 0.40 -0.52 -0.55 8.46 7.73 1u2xA1 SER 393 HA -0.05 0.00 0.67 -0.75 4.49 4.36 1u2xA1 SER 393 HB2 -0.07 0.12 0.17 -0.04 3.95 4.14 1u2xA1 SER 393 HB3 -0.05 -0.07 0.02 -0.04 3.93 3.78 1u2xA1 LEU 394 H -0.05 0.53 0.13 -0.55 8.37 8.43 1u2xA1 LEU 394 HA -0.03 0.11 0.59 -0.75 4.35 4.25 1u2xA1 LEU 394 HB2 -0.04 -0.03 -0.02 -0.04 1.64 1.51 1u2xA1 LEU 394 HB3 -0.03 -0.03 -0.00 -0.04 1.64 1.54 1u2xA1 LEU 394 HG -0.05 0.11 0.08 -0.04 1.64 1.74 1u2xA1 LEU 394 HD13 -0.03 -0.02 0.03 -0.04 0.93 0.87 1u2xA1 LEU 394 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 1u2xA1 GLY 395 H -0.04 0.56 -0.02 -0.55 8.43 8.38 1u2xA1 GLY 395 HA2 -0.04 -0.01 0.20 -0.51 4.01 3.65 1u2xA1 GLY 395 HA3 -0.03 0.08 0.31 -0.51 4.01 3.86 1u2xA1 ASP 396 H -0.03 0.17 -0.17 -0.55 8.40 7.82 1u2xA1 ASP 396 HA -0.03 0.01 0.51 -0.75 4.63 4.38 1u2xA1 ASP 396 HB2 -0.03 0.27 -0.29 -0.04 2.71 2.62 1u2xA1 ASP 396 HB3 -0.02 -0.02 -0.31 -0.04 2.70 2.31 1u2xA1 ILE 397 H -0.01 0.20 0.05 -0.55 8.25 7.94 1u2xA1 ILE 397 HA -0.00 0.11 0.86 -0.75 4.18 4.40 1u2xA1 ILE 397 HB 0.01 0.05 0.12 -0.04 1.89 2.03 1u2xA1 ILE 397 HG12 -0.01 -0.12 -0.18 -0.04 1.49 1.15 1u2xA1 ILE 397 HG13 0.01 0.03 -0.06 -0.04 1.21 1.15 1u2xA1 ILE 397 HG23 0.03 0.01 -0.29 -0.04 0.93 0.64 1u2xA1 ILE 397 HD13 -0.01 0.03 -0.16 -0.04 0.88 0.70 1u2xA1 ARG 398 H 0.00 0.11 0.05 -0.55 8.46 8.07 1u2xA1 ARG 398 HA 0.00 0.18 0.72 -0.75 4.34 4.49 1u2xA1 ARG 398 HB2 0.00 -0.05 0.04 -0.04 1.90 1.85 1u2xA1 ARG 398 HB3 0.00 0.01 -0.02 -0.04 1.80 1.75 1u2xA1 ARG 398 HG2 -0.00 0.02 -0.05 -0.04 1.67 1.59 1u2xA1 ARG 398 HG3 -0.01 -0.07 -0.32 -0.04 1.67 1.24 1u2xA1 ARG 398 HD2 -0.01 0.01 -0.07 -0.04 3.22 3.11 1u2xA1 ARG 398 HD3 -0.01 0.06 -0.09 -0.04 3.22 3.13 1u2xA1 GLY 399 H 0.01 0.12 0.14 -0.55 8.43 8.15 1u2xA1 GLY 399 HA2 0.02 0.38 0.62 -0.51 4.01 4.52 1u2xA1 GLY 399 HA3 0.01 -0.08 0.31 -0.51 4.01 3.74 1u2xA1 PRO 400 HA 0.05 0.06 0.46 -0.51 4.44 4.50 1u2xA1 PRO 400 HB2 0.03 -0.02 0.02 -0.04 2.28 2.28 1u2xA1 PRO 400 HB3 0.03 0.28 0.14 -0.04 2.02 2.43 1u2xA1 PRO 400 HG2 0.02 -0.10 0.10 -0.04 2.03 2.02 1u2xA1 PRO 400 HG3 0.02 0.16 0.05 -0.04 2.03 2.22 1u2xA1 PRO 400 HD2 0.02 0.04 0.21 -0.04 3.68 3.91 1u2xA1 PRO 400 HD3 0.02 0.30 -0.07 -0.04 3.65 3.87 1u2xA1 ASP 401 H 0.03 0.15 -0.21 -0.55 8.40 7.82 1u2xA1 ASP 401 HA 0.06 0.10 0.36 -0.75 4.63 4.39 1u2xA1 ASP 401 HB2 0.02 0.00 0.01 -0.04 2.71 2.70 1u2xA1 ASP 401 HB3 0.02 0.00 0.04 -0.04 2.70 2.73 1u2xA1 ASP 402 H 0.03 0.43 -0.38 -0.55 8.40 7.94 1u2xA1 ASP 402 HA -0.00 0.04 0.35 -0.75 4.63 4.25 1u2xA1 ASP 402 HB2 0.02 0.17 0.12 -0.04 2.71 2.97 1u2xA1 ASP 402 HB3 -0.01 0.03 0.07 -0.04 2.70 2.74 1u2xA1 TYR 403 H 0.13 0.48 -0.27 -0.55 8.29 8.08 1u2xA1 TYR 403 HA -0.11 -0.00 0.49 -0.75 4.56 4.18 1u2xA1 TYR 403 HB2 -0.09 0.00 0.12 -0.04 3.06 3.05 1u2xA1 TYR 403 HB3 -0.05 0.19 0.12 -0.04 2.98 3.20 1u2xA1 TYR 403 HD2 -0.26 -0.01 -0.09 -0.04 7.15 6.75 1u2xA1 TYR 403 HE2 -0.62 0.05 0.01 -0.04 6.85 6.24 1u2xA1 LYS 404 H 0.05 0.49 -0.32 -0.55 8.42 8.08 1u2xA1 LYS 404 HA -0.14 -0.00 0.29 -0.75 4.32 3.71 1u2xA1 LYS 404 HB2 0.01 0.20 0.14 -0.04 1.87 2.17 1u2xA1 LYS 404 HB3 -0.01 -0.05 0.05 -0.04 1.79 1.74 1u2xA1 LYS 404 HG2 0.10 -0.02 0.02 -0.04 1.46 1.52 1u2xA1 LYS 404 HG3 0.13 0.03 0.07 -0.04 1.46 1.65 1u2xA1 LYS 404 HD2 0.03 -0.00 0.04 -0.04 1.69 1.71 1u2xA1 LYS 404 HD3 0.05 -0.02 0.01 -0.04 1.68 1.67 1u2xA1 LYS 404 HE2 0.08 0.04 0.00 -0.04 2.99 3.07 1u2xA1 LYS 404 HE3 0.05 -0.05 0.04 -0.04 2.99 2.99 1u2xA1 VAL 405 H -0.09 0.40 -0.35 -0.55 8.24 7.64 1u2xA1 VAL 405 HA -0.08 0.02 0.52 -0.75 4.13 3.84 1u2xA1 VAL 405 HB -0.08 0.17 0.15 -0.04 2.12 2.32 1u2xA1 VAL 405 HG13 -0.07 -0.01 -0.01 -0.04 0.97 0.84 1u2xA1 VAL 405 HG23 -0.04 -0.02 0.04 -0.04 0.95 0.90 1u2xA1 GLY 406 H -0.26 0.41 -0.18 -0.55 8.43 7.85 1u2xA1 GLY 406 HA2 -0.20 0.03 0.40 -0.51 4.01 3.73 1u2xA1 GLY 406 HA3 -0.33 0.20 0.33 -0.51 4.01 3.70 1u2xA1 LEU 407 H -0.29 0.22 -0.24 -0.55 8.37 7.52 1u2xA1 LEU 407 HA -0.20 0.07 0.56 -0.75 4.35 4.02 1u2xA1 LEU 407 HB2 -0.10 0.15 0.07 -0.04 1.64 1.71 1u2xA1 LEU 407 HB3 -0.07 -0.06 0.08 -0.04 1.64 1.54 1u2xA1 LEU 407 HG -0.30 0.00 0.03 -0.04 1.64 1.33 1u2xA1 LEU 407 HD13 0.02 -0.01 0.01 -0.04 0.93 0.90 1u2xA1 LEU 407 HD23 -0.04 -0.01 -0.01 -0.04 0.89 0.79 1u2xA1 LYS 408 H -0.13 0.38 -0.57 -0.55 8.42 7.55 1u2xA1 LYS 408 HA -0.07 0.02 0.44 -0.75 4.32 3.96 1u2xA1 LYS 408 HB2 -0.08 0.18 0.07 -0.04 1.87 2.00 1u2xA1 LYS 408 HB3 -0.06 -0.10 0.11 -0.04 1.79 1.70 1u2xA1 LYS 408 HG2 -0.05 -0.06 -0.05 -0.04 1.46 1.26 1u2xA1 LYS 408 HG3 -0.08 0.11 0.05 -0.04 1.46 1.50 1u2xA1 LYS 408 HD2 -0.05 0.02 0.05 -0.04 1.69 1.66 1u2xA1 LYS 408 HD3 -0.04 -0.05 0.01 -0.04 1.68 1.56 1u2xA1 LYS 408 HE2 -0.04 0.02 -0.08 -0.04 2.99 2.85 1u2xA1 LYS 408 HE3 -0.03 -0.05 -0.03 -0.04 2.99 2.85 1u2xA1 VAL 409 H -0.16 0.52 -0.39 -0.55 8.24 7.66 1u2xA1 VAL 409 HA -0.09 0.08 0.66 -0.75 4.13 4.03 1u2xA1 VAL 409 HB -0.18 0.10 0.12 -0.04 2.12 2.13 1u2xA1 VAL 409 HG13 -0.11 -0.01 -0.32 -0.04 0.97 0.49 1u2xA1 VAL 409 HG23 -0.11 0.00 -0.08 -0.04 0.95 0.72 1u2xA1 PRO 410 HA -0.16 0.06 0.31 -0.51 4.44 4.14 1u2xA1 PRO 410 HB2 0.02 0.13 -0.04 -0.04 2.28 2.36 1u2xA1 PRO 410 HB3 -0.01 -0.01 0.06 -0.04 2.02 2.02 1u2xA1 PRO 410 HG2 -0.01 -0.03 -0.04 -0.04 2.03 1.92 1u2xA1 PRO 410 HG3 -0.01 -0.02 0.05 -0.04 2.03 2.01 1u2xA1 PRO 410 HD2 -0.06 0.04 0.19 -0.04 3.68 3.81 1u2xA1 PRO 410 HD3 -0.05 0.28 0.22 -0.04 3.65 4.05 1u2xA1 PHE 411 H -0.04 0.07 0.13 -0.55 8.34 7.94 1u2xA1 PHE 411 HA 0.02 0.19 0.66 -0.75 4.62 4.74 1u2xA1 PHE 411 HB2 0.03 -0.05 0.12 -0.04 3.15 3.21 1u2xA1 PHE 411 HB3 0.04 -0.05 0.02 -0.04 3.06 3.03 1u2xA1 PHE 411 HD2 0.03 -0.00 -0.20 -0.04 7.28 7.06 1u2xA1 PHE 411 HE2 0.03 0.01 -0.04 -0.04 7.38 7.34 1u2xA1 PHE 411 HZ 0.04 -0.01 -0.03 -0.04 7.32 7.27 1u2xA1 ASN 412 H 0.21 0.41 0.29 -0.55 8.53 8.90 1u2xA1 ASN 412 HA 0.10 0.17 0.23 -0.75 4.76 4.50 1u2xA1 ASN 412 HB2 0.21 -0.13 0.19 -0.04 2.88 3.11 1u2xA1 ASN 412 HB3 0.13 0.07 0.22 -0.04 2.79 3.17 1u2xA1 ASN 412 HD21 0.27 0.31 0.27 -0.04 7.03 7.84 1u2xA1 ASN 412 HD22 0.17 0.17 0.21 -0.04 7.74 8.25 1u2xA1 GLU 413 H 0.11 0.14 0.21 -0.55 8.60 8.52 1u2xA1 GLU 413 HA 0.07 0.16 0.32 -0.75 4.29 4.09 1u2xA1 GLU 413 HB2 0.05 0.07 0.13 -0.04 2.09 2.30 1u2xA1 GLU 413 HB3 0.05 -0.02 0.13 -0.04 1.99 2.11 1u2xA1 GLU 413 HG2 0.01 -0.03 0.00 -0.04 2.34 2.28 1u2xA1 GLU 413 HG3 0.03 0.02 0.11 -0.04 2.34 2.46 1u2xA1 ARG 414 H 0.09 0.07 -0.12 -0.55 8.46 7.94 1u2xA1 ARG 414 HA 0.02 0.17 0.83 -0.75 4.34 4.60 1u2xA1 ARG 414 HB2 -0.01 0.05 0.05 -0.04 1.90 1.95 1u2xA1 ARG 414 HB3 -0.03 -0.04 0.16 -0.04 1.80 1.85 1u2xA1 ARG 414 HG2 -0.18 0.05 0.00 -0.04 1.67 1.49 1u2xA1 ARG 414 HG3 -0.26 -0.03 0.04 -0.04 1.67 1.39 1u2xA1 ARG 414 HD2 -0.59 0.05 0.01 -0.04 3.22 2.65 1u2xA1 ARG 414 HD3 -2.15 -0.01 0.01 -0.04 3.22 1.03 1u2xA1 SER 415 H 0.10 0.53 -0.37 -0.55 8.46 8.17 1u2xA1 SER 415 HA 0.09 0.03 0.07 -0.75 4.49 3.93 1u2xA1 SER 415 HB2 0.07 0.02 0.07 -0.04 3.95 4.07 1u2xA1 SER 415 HB3 0.02 -0.00 -0.00 -0.04 3.93 3.91 1u2xA1 GLU 416 H 0.07 0.21 -0.10 -0.55 8.60 8.23 1u2xA1 GLU 416 HA 0.03 0.10 0.39 -0.75 4.29 4.06 1u2xA1 GLU 416 HB2 0.06 0.02 0.09 -0.04 2.09 2.22 1u2xA1 GLU 416 HB3 0.05 0.02 0.05 -0.04 1.99 2.06 1u2xA1 GLU 416 HG2 0.04 0.01 0.06 -0.04 2.34 2.41 1u2xA1 GLU 416 HG3 0.04 0.04 0.04 -0.04 2.34 2.41 1u2xA1 TYR 417 H 0.15 0.16 -0.27 -0.55 8.29 7.79 1u2xA1 TYR 417 HA -0.00 0.05 0.45 -0.75 4.56 4.31 1u2xA1 TYR 417 HB2 -0.02 0.00 0.10 -0.04 3.06 3.10 1u2xA1 TYR 417 HB3 -0.03 0.09 0.14 -0.04 2.98 3.13 1u2xA1 TYR 417 HD2 -0.03 0.01 -0.01 -0.04 7.15 7.07 1u2xA1 TYR 417 HE2 -0.02 0.02 -0.01 -0.04 6.85 6.80 1u2xA1 VAL 418 H 0.08 0.63 -0.06 -0.55 8.24 8.34 1u2xA1 VAL 418 HA -0.10 -0.05 0.38 -0.75 4.13 3.61 1u2xA1 VAL 418 HB 0.04 0.15 0.09 -0.04 2.12 2.36 1u2xA1 VAL 418 HG13 -0.07 -0.00 -0.26 -0.04 0.97 0.60 1u2xA1 VAL 418 HG23 0.14 0.04 -0.07 -0.04 0.95 1.02 1u2xA1 LYS 419 H -0.00 0.59 -0.19 -0.55 8.42 8.27 1u2xA1 LYS 419 HA 0.06 0.04 0.40 -0.75 4.32 4.07 1u2xA1 LYS 419 HB2 0.01 0.10 0.21 -0.04 1.87 2.15 1u2xA1 LYS 419 HB3 0.03 -0.03 0.07 -0.04 1.79 1.81 1u2xA1 LYS 419 HG2 0.02 0.01 0.04 -0.04 1.46 1.49 1u2xA1 LYS 419 HG3 -0.00 0.13 0.08 -0.04 1.46 1.63 1u2xA1 LYS 419 HD2 0.00 -0.04 -0.02 -0.04 1.69 1.58 1u2xA1 LYS 419 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 1u2xA1 LYS 419 HE2 -0.07 0.03 0.02 -0.04 2.99 2.92 1u2xA1 LYS 419 HE3 -0.05 -0.01 -0.05 -0.04 2.99 2.84 1u2xA1 LEU 420 H -0.05 0.48 -0.10 -0.55 8.37 8.15 1u2xA1 LEU 420 HA -0.04 0.02 0.36 -0.75 4.35 3.93 1u2xA1 LEU 420 HB2 -0.02 0.04 0.15 -0.04 1.64 1.78 1u2xA1 LEU 420 HB3 -0.14 0.06 0.23 -0.04 1.64 1.75 1u2xA1 LEU 420 HG -0.02 -0.01 0.05 -0.04 1.64 1.61 1u2xA1 LEU 420 HD13 0.06 -0.01 0.00 -0.04 0.93 0.94 1u2xA1 LEU 420 HD23 -0.09 -0.02 -0.18 -0.04 0.89 0.55 1u2xA1 ARG 421 H -0.27 0.69 -0.05 -0.55 8.46 8.27 1u2xA1 ARG 421 HA -0.17 -0.01 0.33 -0.75 4.34 3.73 1u2xA1 ARG 421 HB2 -0.22 0.07 0.05 -0.04 1.90 1.76 1u2xA1 ARG 421 HB3 -0.19 -0.13 0.06 -0.04 1.80 1.50 1u2xA1 ARG 421 HG2 -0.91 0.37 0.12 -0.04 1.67 1.22 1u2xA1 ARG 421 HG3 -0.60 -0.08 -0.03 -0.04 1.67 0.92 1u2xA1 ARG 421 HD2 -0.93 0.01 0.00 -0.04 3.22 2.26 1u2xA1 ARG 421 HD3 -0.51 -0.02 0.00 -0.04 3.22 2.65 1u2xA1 PHE 422 H 0.04 0.63 -0.22 -0.55 8.34 8.23 1u2xA1 PHE 422 HA -0.12 -0.04 0.50 -0.75 4.62 4.20 1u2xA1 PHE 422 HB2 -0.13 0.06 0.09 -0.04 3.15 3.13 1u2xA1 PHE 422 HB3 -0.09 0.12 0.16 -0.04 3.06 3.21 1u2xA1 PHE 422 HD2 -0.07 -0.04 0.01 -0.04 7.28 7.14 1u2xA1 PHE 422 HE2 -0.03 -0.00 -0.05 -0.04 7.38 7.26 1u2xA1 PHE 422 HZ -0.01 0.29 -0.18 -0.04 7.32 7.38 1u2xA1 GLU 423 H -0.02 0.55 -0.04 -0.55 8.60 8.55 1u2xA1 GLU 423 HA -0.26 0.03 0.46 -0.75 4.29 3.76 1u2xA1 GLU 423 HB2 -0.07 0.11 0.20 -0.04 2.09 2.29 1u2xA1 GLU 423 HB3 -0.09 -0.05 0.05 -0.04 1.99 1.86 1u2xA1 GLU 423 HG2 -0.04 0.19 0.13 -0.04 2.34 2.57 1u2xA1 GLU 423 HG3 -0.05 -0.05 0.04 -0.04 2.34 2.23 1u2xA1 GLU 424 H -0.07 0.46 -0.08 -0.55 8.60 8.35 1u2xA1 GLU 424 HA -0.06 0.02 0.39 -0.75 4.29 3.88 1u2xA1 GLU 424 HB2 -0.07 0.06 0.15 -0.04 2.09 2.18 1u2xA1 GLU 424 HB3 -0.05 -0.04 0.01 -0.04 1.99 1.87 1u2xA1 GLU 424 HG2 -0.04 -0.02 0.03 -0.04 2.34 2.27 1u2xA1 GLU 424 HG3 -0.06 0.09 0.04 -0.04 2.34 2.38 1u2xA1 ALA 425 H -0.05 0.59 -0.16 -0.55 8.40 8.24 1u2xA1 ALA 425 HA -0.03 -0.06 0.44 -0.75 4.34 3.93 1u2xA1 ALA 425 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 1u2xA1 LYS 426 H -0.17 0.60 -0.04 -0.55 8.42 8.25 1u2xA1 LYS 426 HA -0.09 0.06 0.49 -0.75 4.32 4.02 1u2xA1 LYS 426 HB2 -0.29 0.11 0.20 -0.04 1.87 1.86 1u2xA1 LYS 426 HB3 -0.18 -0.02 0.01 -0.04 1.79 1.56 1u2xA1 LYS 426 HG2 -0.24 0.00 0.03 -0.04 1.46 1.21 1u2xA1 LYS 426 HG3 -0.33 -0.04 0.01 -0.04 1.46 1.06 1u2xA1 LYS 426 HD2 -1.19 -0.00 -0.04 -0.04 1.69 0.42 1u2xA1 LYS 426 HD3 -1.17 0.05 -0.16 -0.04 1.68 0.36 1u2xA1 LYS 426 HE2 -0.34 -0.00 0.01 -0.04 2.99 2.62 1u2xA1 LYS 426 HE3 -0.27 0.01 0.00 -0.04 2.99 2.69 1u2xA1 SER 427 H -0.09 0.38 -0.20 -0.55 8.46 8.01 1u2xA1 SER 427 HA -0.05 0.01 0.47 -0.75 4.49 4.17 1u2xA1 SER 427 HB2 -0.06 0.08 0.18 -0.04 3.95 4.11 1u2xA1 SER 427 HB3 -0.04 -0.01 0.01 -0.04 3.93 3.85 1u2xA1 ARG 428 H -0.04 0.30 -0.17 -0.55 8.46 8.01 1u2xA1 ARG 428 HA -0.02 0.05 0.57 -0.75 4.34 4.19 1u2xA1 ARG 428 HB2 -0.02 0.04 0.11 -0.04 1.90 1.99 1u2xA1 ARG 428 HB3 -0.01 -0.10 0.02 -0.04 1.80 1.67 1u2xA1 ARG 428 HG2 -0.02 -0.05 -0.01 -0.04 1.67 1.56 1u2xA1 ARG 428 HG3 -0.03 0.08 -0.00 -0.04 1.67 1.68 1u2xA1 ARG 428 HD2 -0.02 -0.03 -0.07 -0.04 3.22 3.06 1u2xA1 ARG 428 HD3 -0.02 -0.06 -0.03 -0.04 3.22 3.07 1u2xA1 LEU 429 H -0.02 0.43 -0.09 -0.55 8.37 8.14 1u2xA1 LEU 429 HA -0.00 0.05 0.66 -0.75 4.35 4.30 1u2xA1 LEU 429 HB2 -0.00 0.08 0.01 -0.04 1.64 1.69 1u2xA1 LEU 429 HB3 0.01 0.03 -0.04 -0.04 1.64 1.60 1u2xA1 LEU 429 HG -0.00 -0.03 -0.04 -0.04 1.64 1.52 1u2xA1 LEU 429 HD13 0.01 0.02 -0.06 -0.04 0.93 0.86 1u2xA1 LEU 429 HD23 -0.00 -0.00 -0.07 -0.04 0.89 0.78 1u2xA1 ARG 430 H 0.01 0.04 0.07 -0.55 8.46 8.03 1u2xA1 ARG 430 HA 0.00 0.23 0.50 -0.75 4.34 4.32 1u2xA1 ARG 430 HB2 0.03 0.04 -0.08 -0.04 1.90 1.85 1u2xA1 ARG 430 HB3 0.01 0.01 0.06 -0.04 1.80 1.84 1u2xA1 ARG 430 HG2 0.02 0.00 0.04 -0.04 1.67 1.69 1u2xA1 ARG 430 HG3 0.03 -0.04 0.09 -0.04 1.67 1.71 1u2xA1 ARG 430 HD2 0.04 0.00 -0.01 -0.04 3.22 3.22 1u2xA1 ARG 430 HD3 0.04 0.01 -0.05 -0.04 3.22 3.18 1u2xA1 ARG 432 HA -0.03 0.01 0.29 -0.75 4.34 3.85 1u2xA1 ARG 432 HB2 -0.02 -0.01 0.12 -0.04 1.90 1.95 1u2xA1 ARG 432 HB3 -0.04 -0.10 0.12 -0.04 1.80 1.74 1u2xA1 ARG 432 HG2 -0.05 -0.01 -0.05 -0.04 1.67 1.52 1u2xA1 ARG 432 HG3 -0.05 0.02 -0.05 -0.04 1.67 1.55 1u2xA1 ARG 432 HD2 -0.03 -0.00 -0.00 -0.04 3.22 3.15 1u2xA1 ARG 432 HD3 -0.02 0.01 0.03 -0.04 3.22 3.19 1u2xA1 GLU 433 H -0.15 0.12 0.11 -0.55 8.60 8.12 1u2xA1 GLU 433 HA -0.23 0.05 0.37 -0.75 4.29 3.72 1u2xA1 GLU 433 HB2 -0.93 0.05 0.06 -0.04 2.09 1.23 1u2xA1 GLU 433 HB3 -0.54 -0.03 0.17 -0.04 1.99 1.55 1u2xA1 GLU 433 HG2 -0.15 0.00 0.04 -0.04 2.34 2.19 1u2xA1 GLU 433 HG3 -0.14 -0.04 0.02 -0.04 2.34 2.14 1u2xA1 TYR 434 H -0.08 0.23 -0.40 -0.55 8.29 7.49 1u2xA1 TYR 434 HA -0.03 0.27 0.89 -0.75 4.56 4.93 1u2xA1 TYR 434 HB2 -0.02 -0.00 -0.03 -0.04 3.06 2.97 1u2xA1 TYR 434 HB3 -0.04 0.06 -0.07 -0.04 2.98 2.88 1u2xA1 TYR 434 HD2 -0.11 0.14 -0.17 -0.04 7.15 6.97 1u2xA1 TYR 434 HE2 -0.14 0.00 -0.14 -0.04 6.85 6.53 1u2xA1 LYS 435 H 0.09 0.45 0.05 -0.55 8.42 8.46 1u2xA1 LYS 435 HA 0.07 0.15 0.79 -0.75 4.32 4.58 1u2xA1 LYS 435 HB2 0.05 -0.09 0.01 -0.04 1.87 1.81 1u2xA1 LYS 435 HB3 0.05 -0.05 -0.01 -0.04 1.79 1.73 1u2xA1 LYS 435 HG2 0.02 0.01 -0.03 -0.04 1.46 1.42 1u2xA1 LYS 435 HG3 0.03 0.05 -0.19 -0.04 1.46 1.31 1u2xA1 LYS 435 HD2 0.02 -0.06 -0.09 -0.04 1.69 1.51 1u2xA1 LYS 435 HD3 0.02 -0.14 -0.07 -0.04 1.68 1.45 1u2xA1 LYS 435 HE2 0.00 0.02 0.02 -0.04 2.99 3.00 1u2xA1 LYS 435 HE3 0.01 -0.02 -0.08 -0.04 2.99 2.86 1u2xA1 VAL 436 H 0.12 0.23 0.03 -0.55 8.24 8.07 1u2xA1 VAL 436 HA 0.11 0.43 0.98 -0.75 4.13 4.90 1u2xA1 VAL 436 HB 0.22 -0.05 0.04 -0.04 2.12 2.29 1u2xA1 VAL 436 HG13 0.14 -0.00 -0.14 -0.04 0.97 0.93 1u2xA1 VAL 436 HG23 0.10 0.01 -0.22 -0.04 0.95 0.79 1u2xA1 VAL 437 H 0.11 0.87 0.29 -0.55 8.24 8.95 1u2xA1 VAL 437 HA 0.14 0.08 0.90 -0.75 4.13 4.49 1u2xA1 VAL 437 HB 0.19 0.06 0.04 -0.04 2.12 2.37 1u2xA1 VAL 437 HG13 0.10 -0.03 -0.18 -0.04 0.97 0.81 1u2xA1 VAL 437 HG23 0.11 -0.02 -0.16 -0.04 0.95 0.84 1u2xA1 VAL 438 H -0.20 0.19 0.14 -0.55 8.24 7.82 1u2xA1 VAL 438 HA -0.15 0.41 1.04 -0.75 4.13 4.68 1u2xA1 VAL 438 HB -1.33 -0.06 0.03 -0.04 2.12 0.72 1u2xA1 VAL 438 HG13 -0.34 -0.02 -0.19 -0.04 0.97 0.38 1u2xA1 VAL 438 HG23 -0.71 -0.00 -0.28 -0.04 0.95 -0.08 1u2xA1 ILE 439 H -0.02 0.48 0.18 -0.55 8.25 8.34 1u2xA1 ILE 439 HA -0.07 0.20 0.79 -0.75 4.18 4.34 1u2xA1 ILE 439 HB -0.07 0.07 0.11 -0.04 1.89 1.96 1u2xA1 ILE 439 HG12 0.04 -0.02 -0.06 -0.04 1.49 1.41 1u2xA1 ILE 439 HG13 0.07 -0.14 -0.24 -0.04 1.21 0.86 1u2xA1 ILE 439 HG23 0.00 0.01 -0.14 -0.04 0.93 0.76 1u2xA1 ILE 439 HD13 0.14 0.05 -0.22 -0.04 0.88 0.80 1u2xA1 PRO 440 HA 0.16 0.26 0.85 -0.51 4.44 5.20 1u2xA1 PRO 440 HB2 0.19 0.02 0.09 -0.04 2.28 2.54 1u2xA1 PRO 440 HB3 0.08 -0.04 0.13 -0.04 2.02 2.15 1u2xA1 PRO 440 HG2 -0.33 0.05 0.04 -0.04 2.03 1.74 1u2xA1 PRO 440 HG3 -0.18 0.01 0.06 -0.04 2.03 1.88 1u2xA1 PRO 440 HD2 -0.19 0.11 0.23 -0.04 3.68 3.79 1u2xA1 PRO 440 HD3 -0.08 0.14 0.13 -0.04 3.65 3.79 1u2xA1 THR 441 H 0.16 0.29 -0.14 -0.55 8.28 8.04 1u2xA1 THR 441 HA 0.14 0.13 0.57 -0.75 4.39 4.47 1u2xA1 THR 441 HB -0.01 0.05 -0.17 -0.04 4.32 4.15 1u2xA1 THR 441 HG23 -0.00 0.01 -0.34 -0.04 1.22 0.85 1u2xA1 ARG 442 H -0.02 0.15 -0.03 -0.55 8.46 8.01 1u2xA1 ARG 442 HA -0.14 0.31 0.59 -0.75 4.34 4.35 1u2xA1 ARG 442 HB2 -0.18 -0.03 0.07 -0.04 1.90 1.72 1u2xA1 ARG 442 HB3 -0.23 0.13 -0.07 -0.04 1.80 1.59 1u2xA1 ARG 442 HG2 -0.92 -0.00 -0.26 -0.04 1.67 0.45 1u2xA1 ARG 442 HG3 -0.54 -0.15 -0.14 -0.04 1.67 0.80 1u2xA1 ARG 442 HD2 -0.29 -0.13 -0.11 -0.04 3.22 2.65 1u2xA1 ARG 442 HD3 -0.37 0.45 0.06 -0.04 3.22 3.32 1u2xA1 LEU 443 H -0.00 0.21 -0.13 -0.55 8.37 7.90 1u2xA1 LEU 443 HA -0.07 0.03 0.35 -0.75 4.35 3.92 1u2xA1 LEU 443 HB2 0.01 -0.04 0.11 -0.04 1.64 1.68 1u2xA1 LEU 443 HB3 -0.01 -0.04 -0.04 -0.04 1.64 1.51 1u2xA1 LEU 443 HG -0.20 0.14 -0.02 -0.04 1.64 1.51 1u2xA1 LEU 443 HD13 -0.03 -0.05 -0.05 -0.04 0.93 0.76 1u2xA1 LEU 443 HD23 -0.12 -0.01 -0.17 -0.04 0.89 0.54 1u2xA1 VAL 444 H -0.07 0.19 0.12 -0.55 8.24 7.93 1u2xA1 VAL 444 HA -0.05 0.12 0.73 -0.75 4.13 4.18 1u2xA1 VAL 444 HB -0.05 -0.02 -0.10 -0.04 2.12 1.90 1u2xA1 VAL 444 HG13 -0.07 0.05 -0.07 -0.04 0.97 0.84 1u2xA1 VAL 444 HG23 -0.07 0.01 0.11 -0.04 0.95 0.96 1u2xA1 GLN 445 H -0.03 0.20 -0.03 -0.55 8.47 8.06 1u2xA1 GLN 445 HA -0.03 -0.01 0.30 -0.75 4.36 3.87 1u2xA1 GLN 445 HB2 -0.02 -0.02 0.09 -0.04 2.15 2.16 1u2xA1 GLN 445 HB3 -0.01 -0.00 0.01 -0.04 2.02 1.97 1u2xA1 GLN 445 HG2 -0.00 0.01 0.03 -0.04 2.40 2.41 1u2xA1 GLN 445 HG3 0.01 -0.03 0.04 -0.04 2.39 2.36 1u2xA1 GLN 445 HE21 -0.03 0.10 0.06 -0.04 6.97 7.06 1u2xA1 GLN 445 HE22 -0.02 -0.02 0.04 -0.04 7.69 7.65 1u2xA1 ASN 446 H -0.03 0.10 -0.26 -0.55 8.53 7.79 1u2xA1 ASN 446 HA -0.03 0.21 0.85 -0.75 4.76 5.03 1u2xA1 ASN 446 HB2 -0.02 -0.10 -0.04 -0.04 2.88 2.68 1u2xA1 ASN 446 HB3 -0.02 0.02 0.07 -0.04 2.79 2.82 1u2xA1 ASN 446 HD21 -0.02 -0.03 -0.03 -0.04 7.03 6.92 1u2xA1 ASN 446 HD22 -0.02 -0.01 -0.03 -0.04 7.74 7.64 1u2xA1 PRO 447 HA -0.04 0.09 0.41 -0.51 4.44 4.40 1u2xA1 PRO 447 HB2 -0.05 -0.00 0.03 -0.04 2.28 2.22 1u2xA1 PRO 447 HB3 -0.05 -0.02 0.03 -0.04 2.02 1.94 1u2xA1 PRO 447 HG2 -0.04 -0.09 -0.21 -0.04 2.03 1.65 1u2xA1 PRO 447 HG3 -0.05 0.02 0.01 -0.04 2.03 1.97 1u2xA1 PRO 447 HD2 -0.04 0.03 0.12 -0.04 3.68 3.75 1u2xA1 PRO 447 HD3 -0.04 0.37 -0.22 -0.04 3.65 3.72 1u2xA1 VAL 448 H -0.04 0.34 0.24 -0.55 8.24 8.23 1u2xA1 VAL 448 HA -0.03 0.01 0.49 -0.75 4.13 3.84 1u2xA1 VAL 448 HB -0.03 0.01 0.11 -0.04 2.12 2.16 1u2xA1 VAL 448 HG13 -0.04 0.07 -0.30 -0.04 0.97 0.66 1u2xA1 VAL 448 HG23 -0.03 -0.02 -0.07 -0.04 0.95 0.79 1u2xA1 LEU 449 H -0.04 0.25 -0.27 -0.55 8.37 7.76 1u2xA1 LEU 449 HA -0.04 0.05 0.71 -0.75 4.35 4.32 1u2xA1 LEU 449 HB2 -0.04 0.02 -0.16 -0.04 1.64 1.41 1u2xA1 LEU 449 HB3 -0.05 0.00 -0.06 -0.04 1.64 1.49 1u2xA1 LEU 449 HG -0.05 0.03 -0.20 -0.04 1.64 1.37 1u2xA1 LEU 449 HD13 -0.05 -0.02 -0.02 -0.04 0.93 0.81 1u2xA1 LEU 449 HD23 -0.04 0.02 -0.17 -0.04 0.89 0.66 1u2xA1 THR 450 H -0.04 0.09 0.08 -0.55 8.28 7.86 1u2xA1 THR 450 HA -0.04 0.22 0.80 -0.75 4.39 4.62 1u2xA1 THR 450 HB -0.04 -0.06 0.08 -0.04 4.32 4.26 1u2xA1 THR 450 HG23 -0.03 -0.03 -0.09 -0.04 1.22 1.03 1u2xA1 VAL 451 H -0.04 0.06 0.04 -0.55 8.24 7.75 1u2xA1 VAL 451 HA -0.04 -0.05 0.27 -0.75 4.13 3.57 1u2xA1 VAL 451 HB -0.05 -0.03 -0.02 -0.04 2.12 1.98 1u2xA1 VAL 451 HG13 -0.05 0.00 0.00 -0.04 0.97 0.89 1u2xA1 VAL 451 HG23 -0.05 0.02 0.02 -0.04 0.95 0.89 1u2xA1 GLY 452 H -0.03 0.06 0.19 -0.55 8.43 8.10 1u2xA1 GLY 452 HA2 -0.03 -0.11 0.27 -0.51 4.01 3.63 1u2xA1 GLY 452 HA3 -0.04 0.16 0.22 -0.51 4.01 3.85 1u2xA1 LEU 453 H -0.05 0.31 -0.06 -0.55 8.37 8.03 1u2xA1 LEU 453 HA -0.07 0.18 0.41 -0.75 4.35 4.11 1u2xA1 LEU 453 HB2 -0.07 -0.08 0.06 -0.04 1.64 1.52 1u2xA1 LEU 453 HB3 -0.08 0.04 -0.01 -0.04 1.64 1.55 1u2xA1 LEU 453 HG -0.05 0.24 -0.06 -0.04 1.64 1.73 1u2xA1 LEU 453 HD13 -0.06 0.07 0.07 -0.04 0.93 0.97 1u2xA1 LEU 453 HD23 -0.06 0.06 -0.25 -0.04 0.89 0.61 1u2xA1 GLY 454 H -0.09 0.10 -0.03 -0.55 8.43 7.88 1u2xA1 GLY 454 HA2 -0.60 0.12 0.39 -0.51 4.01 3.41 1u2xA1 GLY 454 HA3 -0.21 0.03 0.21 -0.51 4.01 3.53 1u2xA1 ASP 455 H -0.06 0.04 -0.42 -0.55 8.40 7.41 1u2xA1 ASP 455 HA -0.00 0.04 0.38 -0.75 4.63 4.29 1u2xA1 ASP 455 HB2 -0.02 0.22 -0.02 -0.04 2.71 2.84 1u2xA1 ASP 455 HB3 0.00 0.05 -0.05 -0.04 2.70 2.66 1u2xA1 THR 456 H -0.07 0.34 -0.33 -0.55 8.28 7.68 1u2xA1 THR 456 HA -0.01 0.05 0.37 -0.75 4.39 4.05 1u2xA1 THR 456 HB -0.06 0.11 0.16 -0.04 4.32 4.49 1u2xA1 THR 456 HG23 -0.01 0.00 -0.19 -0.04 1.22 0.97 1u2xA1 ILE 457 H -0.13 0.50 -0.13 -0.55 8.25 7.94 1u2xA1 ILE 457 HA -0.02 0.18 0.34 -0.75 4.18 3.92 1u2xA1 ILE 457 HB -0.32 0.07 0.13 -0.04 1.89 1.73 1u2xA1 ILE 457 HG12 -0.08 0.04 -0.15 -0.04 1.49 1.27 1u2xA1 ILE 457 HG13 -0.13 0.18 0.01 -0.04 1.21 1.22 1u2xA1 ILE 457 HG23 -0.04 -0.03 -0.19 -0.04 0.93 0.63 1u2xA1 ILE 457 HD13 -0.17 -0.04 -0.12 -0.04 0.88 0.51 1u2xA1 SER 458 H -0.10 0.47 -0.22 -0.55 8.46 8.07 1u2xA1 SER 458 HA 0.00 0.02 0.35 -0.75 4.49 4.11 1u2xA1 SER 458 HB2 0.03 0.05 0.04 -0.04 3.95 4.02 1u2xA1 SER 458 HB3 -0.11 -0.02 -0.05 -0.04 3.93 3.71 1u2xA1 ALA 459 H -0.01 0.56 -0.18 -0.55 8.40 8.22 1u2xA1 ALA 459 HA 0.04 0.01 0.41 -0.75 4.34 4.04 1u2xA1 ALA 459 HB3 0.04 0.03 0.04 -0.04 1.41 1.48 1u2xA1 GLY 460 H 0.11 0.47 -0.23 -0.55 8.43 8.24 1u2xA1 GLY 460 HA2 0.29 0.05 0.44 -0.51 4.01 4.28 1u2xA1 GLY 460 HA3 0.39 0.07 0.20 -0.51 4.01 4.16 1u2xA1 ALA 461 H 0.13 0.63 -0.03 -0.55 8.40 8.59 1u2xA1 ALA 461 HA 0.21 0.17 0.33 -0.75 4.34 4.30 1u2xA1 ALA 461 HB3 0.10 -0.02 0.03 -0.04 1.41 1.48 1u2xA1 PHE 462 H 0.16 0.65 -0.20 -0.55 8.34 8.40 1u2xA1 PHE 462 HA 0.14 0.02 0.22 -0.75 4.62 4.25 1u2xA1 PHE 462 HB2 -0.33 -0.03 0.01 -0.04 3.15 2.76 1u2xA1 PHE 462 HB3 -0.14 0.08 0.05 -0.04 3.06 3.01 1u2xA1 PHE 462 HD2 0.06 -0.01 -0.12 -0.04 7.28 7.17 1u2xA1 PHE 462 HE2 0.12 -0.00 -0.18 -0.04 7.38 7.28 1u2xA1 PHE 462 HZ 0.07 0.15 -0.37 -0.04 7.32 7.12 1u2xA1 LEU 463 H 0.05 0.49 -0.20 -0.55 8.37 8.15 1u2xA1 LEU 463 HA -0.25 0.01 0.40 -0.75 4.35 3.75 1u2xA1 LEU 463 HB2 -0.05 0.14 0.15 -0.04 1.64 1.84 1u2xA1 LEU 463 HB3 -0.19 0.06 0.16 -0.04 1.64 1.62 1u2xA1 LEU 463 HG -0.30 -0.03 -0.14 -0.04 1.64 1.13 1u2xA1 LEU 463 HD13 -0.14 0.00 -0.03 -0.04 0.93 0.72 1u2xA1 LEU 463 HD23 -0.16 0.00 -0.06 -0.04 0.89 0.62 1u2xA1 THR 464 H -0.20 0.52 -0.13 -0.55 8.28 7.91 1u2xA1 THR 464 HA -0.45 0.03 0.54 -0.75 4.39 3.76 1u2xA1 THR 464 HB -0.23 -0.06 -0.03 -0.04 4.32 3.96 1u2xA1 THR 464 HG23 -0.82 0.01 0.04 -0.04 1.22 0.41 1u2xA1 TYR 465 H 0.16 0.56 -0.12 -0.55 8.29 8.34 1u2xA1 TYR 465 HA 0.16 -0.03 0.46 -0.75 4.56 4.40 1u2xA1 TYR 465 HB2 0.21 0.06 0.06 -0.04 3.06 3.34 1u2xA1 TYR 465 HB3 0.00 0.15 0.14 -0.04 2.98 3.23 1u2xA1 TYR 465 HD2 0.03 0.01 -0.09 -0.04 7.15 7.06 1u2xA1 TYR 465 HE2 0.02 -0.01 -0.09 -0.04 6.85 6.73 1u2xA1 LEU 466 H -0.27 0.65 -0.13 -0.55 8.37 8.07 1u2xA1 LEU 466 HA -0.31 0.01 0.42 -0.75 4.35 3.71 1u2xA1 LEU 466 HB2 -0.34 0.19 0.15 -0.04 1.64 1.59 1u2xA1 LEU 466 HB3 -0.26 -0.02 -0.01 -0.04 1.64 1.31 1u2xA1 LEU 466 HG -0.95 0.18 0.02 -0.04 1.64 0.85 1u2xA1 LEU 466 HD13 -0.37 -0.03 -0.12 -0.04 0.93 0.36 1u2xA1 LEU 466 HD23 -0.31 0.00 -0.03 -0.04 0.89 0.52 1u2xA1 GLU 467 H -0.31 0.39 -0.13 -0.55 8.60 8.01 1u2xA1 GLU 467 HA -0.17 0.00 0.41 -0.75 4.29 3.78 1u2xA1 GLU 467 HB2 -0.34 0.01 0.15 -0.04 2.09 1.87 1u2xA1 GLU 467 HB3 -0.53 0.09 0.24 -0.04 1.99 1.75 1u2xA1 GLU 467 HG2 -0.39 -0.01 -0.18 -0.04 2.34 1.72 1u2xA1 GLU 467 HG3 -0.12 -0.04 0.01 -0.04 2.34 2.15 1u2xA1 PHE 468 H -0.27 0.61 -0.15 -0.55 8.34 7.98 1u2xA1 PHE 468 HA -0.01 0.00 0.32 -0.75 4.62 4.18 1u2xA1 PHE 468 HB2 -0.08 0.09 0.09 -0.04 3.15 3.21 1u2xA1 PHE 468 HB3 0.04 -0.10 -0.03 -0.04 3.06 2.93 1u2xA1 PHE 468 HD2 0.03 0.02 -0.08 -0.04 7.28 7.21 1u2xA1 PHE 468 HE2 0.04 -0.02 -0.09 -0.04 7.38 7.27 1u2xA1 PHE 468 HZ 0.05 -0.03 -0.05 -0.04 7.32 7.25 1u2xA1 LEU 469 H -0.17 0.53 -0.15 -0.55 8.37 8.04 1u2xA1 LEU 469 HA -0.05 -0.04 0.44 -0.75 4.35 3.94 1u2xA1 LEU 469 HB2 -0.22 0.10 0.14 -0.04 1.64 1.62 1u2xA1 LEU 469 HB3 -0.11 0.02 -0.10 -0.04 1.64 1.41 1u2xA1 LEU 469 HG -0.67 0.01 0.02 -0.04 1.64 0.96 1u2xA1 LEU 469 HD13 -0.28 -0.01 -0.06 -0.04 0.93 0.53 1u2xA1 LEU 469 HD23 -0.16 -0.02 0.01 -0.04 0.89 0.68 1u2xA1 LYS 470 H -0.08 0.63 -0.04 -0.55 8.42 8.38 1u2xA1 LYS 470 HA -0.02 0.04 0.47 -0.75 4.32 4.06 1u2xA1 LYS 470 HB2 -0.05 0.02 0.14 -0.04 1.87 1.94 1u2xA1 LYS 470 HB3 -0.02 0.06 0.19 -0.04 1.79 1.99 1u2xA1 LYS 470 HG2 0.04 -0.07 -0.05 -0.04 1.46 1.34 1u2xA1 LYS 470 HG3 0.00 0.01 0.03 -0.04 1.46 1.46 1u2xA1 LYS 470 HD2 -0.01 0.04 0.03 -0.04 1.69 1.71 1u2xA1 LYS 470 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 1u2xA1 LYS 470 HE2 0.14 -0.05 -0.04 -0.04 2.99 3.00 1u2xA1 LYS 470 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 1u2xA1 ARG 471 H 0.02 0.50 -0.13 -0.55 8.46 8.29 1u2xA1 ARG 471 HA -0.01 -0.03 0.34 -0.75 4.34 3.87 1u2xA1 ARG 471 HB2 0.09 0.11 0.06 -0.04 1.90 2.12 1u2xA1 ARG 471 HB3 -0.02 -0.12 0.04 -0.04 1.80 1.66 1u2xA1 ARG 471 HG2 -0.01 -0.05 0.03 -0.04 1.67 1.60 1u2xA1 ARG 471 HG3 0.01 0.19 0.01 -0.04 1.67 1.84 1u2xA1 ARG 471 HD2 0.00 -0.03 0.01 -0.04 3.22 3.15 1u2xA1 ARG 471 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.10 1u2xA1 HIS 472 H 0.13 0.31 -0.65 -0.55 8.41 7.66 1u2xA1 HIS 472 HA -0.00 0.05 0.60 -0.75 4.63 4.52 1u2xA1 HIS 472 HB2 -0.02 0.13 0.15 -0.04 3.26 3.49 1u2xA1 HIS 472 HB3 -0.01 -0.06 0.09 -0.04 3.20 3.17 1u2xA1 HIS 472 HD2 0.03 0.19 -0.11 -0.04 6.97 7.04 1u2xA1 HIS 472 HE1 -0.02 -0.06 0.03 -0.04 7.75 7.65