============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 81 rings ring int. center anis. iso. TYR 11 0.840 37.686 -9.152 -15.819 -99.200 -91.000 PHE 14 1.000 47.134 -6.640 -18.709 -99.200 -91.000 TYR 19 0.840 47.555 -3.563 -22.431 -99.200 -91.000 PHE 30 1.000 58.195 -12.572 -31.442 -99.200 -91.000 TYR 34 0.840 51.641 -29.129 -29.515 -99.200 -91.000 PHE 43 1.000 38.534 -28.873 -21.797 -99.200 -91.000 TRP 45 1.040 42.706 -38.515 -24.553 -99.200 -91.000 TRP6 45 1.020 44.785 -38.180 -23.516 -99.200 -91.000 TYR 51 0.840 43.682 -37.276 -18.961 -99.200 -91.000 PHE 56 1.000 41.003 -42.519 -10.588 -99.200 -91.000 PHE 81 1.000 50.105 -26.867 23.663 -99.200 -91.000 TYR 87 0.840 64.301 -23.550 17.200 -99.200 -91.000 HIS 89 0.900 67.619 -28.787 14.304 -99.200 -91.000 TYR 97 0.840 57.619 -22.058 -0.029 -99.200 -91.000 PHE 98 1.000 56.581 -25.497 7.382 -99.200 -91.000 TYR 101 0.840 49.117 -23.970 2.415 -99.200 -91.000 PHE 102 1.000 48.886 -23.119 9.334 -99.200 -91.000 HIS 105 0.900 42.011 -21.301 6.196 -99.200 -91.000 PHE 106 1.000 43.950 -19.994 10.614 -99.200 -91.000 PHE 124 1.000 81.692 -30.995 8.847 -99.200 -91.000 TYR 141 0.840 61.294 -12.998 17.441 -99.200 -91.000 PHE 164 1.000 71.931 -32.217 17.236 -99.200 -91.000 PHE 173 1.000 75.019 -22.202 23.366 -99.200 -91.000 PHE 178 1.000 62.209 -21.204 27.351 -99.200 -91.000 PHE 182 1.000 62.487 -34.364 21.809 -99.200 -91.000 HIS 184 0.900 63.550 -36.566 15.525 -99.200 -91.000 PHE 188 1.000 61.503 -38.533 5.289 -99.200 -91.000 HIS 192 0.900 47.646 -31.590 6.262 -99.200 -91.000 TRP 196 1.040 47.439 -30.085 15.514 -99.200 -91.000 TRP6 196 1.020 46.688 -31.002 17.561 -99.200 -91.000 PHE 200 1.000 47.919 -32.796 22.635 -99.200 -91.000 TYR 206 0.840 59.386 -30.367 28.319 -99.200 -91.000 PHE 207 1.000 54.866 -28.737 29.624 -99.200 -91.000 PHE 229 1.000 46.147 -28.712 9.772 -99.200 -91.000 TYR 232 0.840 36.176 -24.151 8.527 -99.200 -91.000 PHE 236 1.000 40.720 -24.471 17.346 -99.200 -91.000 TYR 250 0.840 36.007 -26.349 28.418 -99.200 -91.000 PHE 268 1.000 52.838 -8.905 16.105 -99.200 -91.000 TYR 271 0.840 54.836 -15.245 22.144 -99.200 -91.000 TRP 295 1.040 39.144 -42.260 11.708 -99.200 -91.000 TRP6 295 1.020 39.945 -44.416 11.198 -99.200 -91.000 HIS 296 0.900 44.092 -34.940 12.597 -99.200 -91.000 PHE 303 1.000 52.256 -39.662 26.811 -99.200 -91.000 TRP 308 1.040 48.681 -38.337 30.314 -99.200 -91.000 TRP6 308 1.020 47.570 -36.651 29.086 -99.200 -91.000 HIS 310 0.900 43.046 -39.570 31.254 -99.200 -91.000 TRP 323 1.040 28.903 -39.832 13.706 -99.200 -91.000 TRP6 323 1.020 30.457 -39.745 11.936 -99.200 -91.000 PHE 327 1.000 31.850 -33.810 22.031 -99.200 -91.000 HIS 358 0.900 11.631 -32.716 3.045 -99.200 -91.000 TRP 360 1.040 14.288 -26.125 -2.791 -99.200 -91.000 TRP6 360 1.020 14.009 -26.193 -5.131 -99.200 -91.000 HIS 362 0.900 15.265 -37.320 -1.968 -99.200 -91.000 PHE 366 1.000 26.154 -32.004 -2.309 -99.200 -91.000 TRP 369 1.040 39.384 -31.307 -2.040 -99.200 -91.000 TRP6 369 1.020 37.926 -30.532 -3.702 -99.200 -91.000 PHE 374 1.000 35.788 -30.940 5.865 -99.200 -91.000 PHE 381 1.000 24.509 -31.797 8.260 -99.200 -91.000 HIS 391 0.900 32.458 -38.695 -8.303 -99.200 -91.000 HIS 395 0.900 47.250 -36.989 -2.326 -99.200 -91.000 TRP 401 1.040 38.971 -42.051 7.082 -99.200 -91.000 TRP6 401 1.020 38.537 -41.485 4.835 -99.200 -91.000 TYR 414 0.840 18.939 -40.727 0.734 -99.200 -91.000 TYR 421 0.840 37.382 -42.622 -5.957 -99.200 -91.000 TRP 427 1.040 45.045 -34.279 -13.981 -99.200 -91.000 TRP6 427 1.020 44.623 -32.144 -14.869 -99.200 -91.000 HIS 428 0.900 44.504 -40.032 -9.382 -99.200 -91.000 PHE 434 1.000 35.923 -32.363 -17.134 -99.200 -91.000 PHE 440 1.000 25.675 -27.259 -6.324 -99.200 -91.000 TYR 446 0.840 45.441 -25.812 -3.286 -99.200 -91.000 PHE 449 1.000 43.519 -22.796 -9.914 -99.200 -91.000 HIS 456 0.900 37.770 -24.739 -22.483 -99.200 -91.000 PHE 461 1.000 28.804 -30.924 -20.954 -99.200 -91.000 PHE 470 1.000 44.812 -25.226 5.892 -99.200 -91.000 PHE 473 1.000 45.683 -20.324 0.683 -99.200 -91.000 HIS 476 0.900 39.158 -10.839 1.693 -99.200 -91.000 HIS 477 0.900 37.306 -11.356 6.920 -99.200 -91.000 HIS 479 0.900 39.630 -16.353 9.360 -99.200 -91.000 TYR 486 0.840 22.970 -30.621 18.407 -99.200 -91.000 TYR 516 0.840 10.166 -22.792 -17.721 -99.200 -91.000 HIS 518 0.900 15.016 -15.906 -11.781 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3minD1 SER 2 HA 0.01 -0.05 0.19 -0.75 4.49 3.89 3minD1 SER 2 HB2 0.00 -0.03 -0.05 -0.04 3.95 3.83 3minD1 SER 2 HB3 -0.00 0.01 0.04 -0.04 3.93 3.93 3minD1 GLN 3 H 0.00 0.24 0.15 -0.55 8.47 8.32 3minD1 GLN 3 HA -0.01 0.18 0.81 -0.75 4.36 4.58 3minD1 GLN 3 HB2 0.00 -0.04 -0.02 -0.04 2.15 2.04 3minD1 GLN 3 HB3 -0.01 -0.00 -0.11 -0.04 2.02 1.86 3minD1 GLN 3 HG2 0.01 0.08 -0.33 -0.04 2.40 2.12 3minD1 GLN 3 HG3 -0.00 -0.03 -0.07 -0.04 2.39 2.25 3minD1 GLN 3 HE21 -0.10 0.40 0.18 -0.04 6.97 7.41 3minD1 GLN 3 HE22 -0.05 -0.05 0.01 -0.04 7.69 7.56 3minD1 GLN 4 H -0.02 0.34 0.10 -0.55 8.47 8.35 3minD1 GLN 4 HA -0.01 0.20 0.91 -0.75 4.36 4.70 3minD1 GLN 4 HB2 -0.01 0.18 0.17 -0.04 2.15 2.44 3minD1 GLN 4 HB3 -0.01 -0.16 -0.02 -0.04 2.02 1.79 3minD1 GLN 4 HG2 -0.01 0.04 0.02 -0.04 2.40 2.41 3minD1 GLN 4 HG3 -0.01 0.05 -0.02 -0.04 2.39 2.37 3minD1 GLN 4 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.94 3minD1 GLN 4 HE22 -0.01 0.01 0.01 -0.04 7.69 7.66 3minD1 VAL 5 H -0.00 0.22 0.05 -0.55 8.24 7.95 3minD1 VAL 5 HA -0.01 0.08 0.19 -0.75 4.13 3.65 3minD1 VAL 5 HB -0.00 0.02 0.09 -0.04 2.12 2.19 3minD1 VAL 5 HG13 -0.00 0.00 -0.08 -0.04 0.97 0.85 3minD1 VAL 5 HG23 -0.00 0.02 0.04 -0.04 0.95 0.96 3minD1 ASP 6 H -0.01 -0.02 -0.48 -0.55 8.40 7.35 3minD1 ASP 6 HA -0.00 0.20 0.78 -0.75 4.63 4.85 3minD1 ASP 6 HB2 -0.00 0.04 0.05 -0.04 2.71 2.76 3minD1 ASP 6 HB3 -0.00 0.00 0.01 -0.04 2.70 2.67 3minD1 LYS 7 H -0.01 0.37 -0.27 -0.55 8.42 7.95 3minD1 LYS 7 HA -0.02 0.17 0.75 -0.75 4.32 4.47 3minD1 LYS 7 HB2 -0.01 -0.02 -0.23 -0.04 1.87 1.57 3minD1 LYS 7 HB3 -0.02 -0.08 0.14 -0.04 1.79 1.80 3minD1 LYS 7 HG2 -0.03 0.05 -0.06 -0.04 1.46 1.38 3minD1 LYS 7 HG3 -0.02 0.04 0.01 -0.04 1.46 1.46 3minD1 LYS 7 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.63 3minD1 LYS 7 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 3minD1 LYS 7 HE2 -0.02 -0.00 -0.00 -0.04 2.99 2.92 3minD1 LYS 7 HE3 -0.02 -0.06 0.05 -0.04 2.99 2.91 3minD1 ILE 8 H -0.02 0.16 -0.07 -0.55 8.25 7.78 3minD1 ILE 8 HA -0.03 -0.01 0.60 -0.75 4.18 3.99 3minD1 ILE 8 HB -0.02 -0.00 0.05 -0.04 1.89 1.88 3minD1 ILE 8 HG12 -0.01 -0.05 -0.12 -0.04 1.49 1.27 3minD1 ILE 8 HG13 -0.01 0.03 -0.14 -0.04 1.21 1.05 3minD1 ILE 8 HG23 -0.03 -0.01 -0.21 -0.04 0.93 0.64 3minD1 ILE 8 HD13 -0.01 -0.00 -0.04 -0.04 0.88 0.79 3minD1 LYS 9 H -0.06 0.15 0.21 -0.55 8.42 8.16 3minD1 LYS 9 HA -0.08 0.18 0.91 -0.75 4.32 4.57 3minD1 LYS 9 HB2 -0.15 -0.02 0.15 -0.04 1.87 1.81 3minD1 LYS 9 HB3 -0.16 -0.03 0.04 -0.04 1.79 1.59 3minD1 LYS 9 HG2 -0.08 0.05 -0.09 -0.04 1.46 1.29 3minD1 LYS 9 HG3 -0.07 0.01 0.09 -0.04 1.46 1.45 3minD1 LYS 9 HD2 -0.12 -0.02 -0.09 -0.04 1.69 1.42 3minD1 LYS 9 HD3 -0.11 -0.01 -0.08 -0.04 1.68 1.45 3minD1 LYS 9 HE2 -0.04 -0.04 -0.01 -0.04 2.99 2.86 3minD1 LYS 9 HE3 -0.04 0.01 0.01 -0.04 2.99 2.92 3minD1 ALA 10 H -0.06 0.19 0.05 -0.55 8.40 8.03 3minD1 ALA 10 HA -0.07 0.12 0.59 -0.75 4.34 4.23 3minD1 ALA 10 HB3 -0.00 0.02 0.08 -0.04 1.41 1.47 3minD1 SER 11 H -0.01 0.14 0.07 -0.55 8.46 8.11 3minD1 SER 11 HA -0.36 0.03 0.24 -0.75 4.49 3.65 3minD1 SER 11 HB2 0.33 0.03 0.02 -0.04 3.95 4.29 3minD1 SER 11 HB3 0.19 0.03 0.12 -0.04 3.93 4.23 3minD1 TYR 12 H 0.13 0.14 -0.18 -0.55 8.29 7.84 3minD1 TYR 12 HA -0.01 0.10 0.75 -0.75 4.56 4.65 3minD1 TYR 12 HB2 0.03 0.00 0.01 -0.04 3.06 3.07 3minD1 TYR 12 HB3 0.01 -0.01 0.10 -0.04 2.98 3.04 3minD1 TYR 12 HD2 0.02 -0.01 -0.07 -0.04 7.15 7.04 3minD1 TYR 12 HE2 0.01 0.01 -0.04 -0.04 6.85 6.79 3minD1 PRO 13 HA -0.56 0.03 0.36 -0.51 4.44 3.75 3minD1 PRO 13 HB2 -0.33 0.00 0.07 -0.04 2.28 1.99 3minD1 PRO 13 HB3 -0.86 0.04 0.04 -0.04 2.02 1.20 3minD1 PRO 13 HG2 -0.21 0.03 -0.02 -0.04 2.03 1.78 3minD1 PRO 13 HG3 -0.23 0.05 0.04 -0.04 2.03 1.84 3minD1 PRO 13 HD2 -0.18 0.01 0.30 -0.04 3.68 3.77 3minD1 PRO 13 HD3 -0.26 0.12 0.21 -0.04 3.65 3.68 3minD1 LEU 14 H -0.29 0.59 -0.24 -0.55 8.37 7.89 3minD1 LEU 14 HA -0.23 -0.02 0.31 -0.75 4.35 3.66 3minD1 LEU 14 HB2 -0.39 0.18 -0.17 -0.04 1.64 1.22 3minD1 LEU 14 HB3 -0.98 -0.03 -0.04 -0.04 1.64 0.54 3minD1 LEU 14 HG -1.00 -0.06 -0.18 -0.04 1.64 0.36 3minD1 LEU 14 HD13 -0.07 -0.00 0.09 -0.04 0.93 0.90 3minD1 LEU 14 HD23 -0.56 0.01 -0.06 -0.04 0.89 0.24 3minD1 PHE 15 H -0.40 0.53 -0.08 -0.55 8.34 7.85 3minD1 PHE 15 HA -0.31 0.05 0.29 -0.75 4.62 3.90 3minD1 PHE 15 HB2 -0.07 0.04 0.02 -0.04 3.15 3.10 3minD1 PHE 15 HB3 -0.09 -0.01 0.10 -0.04 3.06 3.02 3minD1 PHE 15 HD2 -0.63 0.01 -0.02 -0.04 7.28 6.60 3minD1 PHE 15 HE2 -0.36 -0.03 -0.01 -0.04 7.38 6.94 3minD1 PHE 15 HZ -0.13 -0.01 -0.02 -0.04 7.32 7.12 3minD1 LEU 16 H -0.03 0.57 -0.38 -0.55 8.37 7.98 3minD1 LEU 16 HA 0.09 0.11 0.77 -0.75 4.35 4.57 3minD1 LEU 16 HB2 -0.04 0.14 0.10 -0.04 1.64 1.80 3minD1 LEU 16 HB3 0.02 -0.06 0.07 -0.04 1.64 1.63 3minD1 LEU 16 HG 0.05 -0.05 -0.06 -0.04 1.64 1.54 3minD1 LEU 16 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.90 3minD1 LEU 16 HD23 0.11 0.01 -0.02 -0.04 0.89 0.95 3minD1 ASP 17 H 0.05 0.48 0.09 -0.55 8.40 8.47 3minD1 ASP 17 HA 0.05 -0.01 0.43 -0.75 4.63 4.34 3minD1 ASP 17 HB2 0.28 0.12 0.20 -0.04 2.71 3.27 3minD1 ASP 17 HB3 0.10 -0.16 -0.01 -0.04 2.70 2.59 3minD1 GLN 18 H 0.04 0.15 0.22 -0.55 8.47 8.34 3minD1 GLN 18 HA 0.05 0.10 0.39 -0.75 4.36 4.15 3minD1 GLN 18 HB2 0.02 0.06 0.20 -0.04 2.15 2.40 3minD1 GLN 18 HB3 0.01 -0.05 0.18 -0.04 2.02 2.12 3minD1 GLN 18 HG2 0.01 0.03 0.03 -0.04 2.40 2.44 3minD1 GLN 18 HG3 0.01 -0.01 -0.10 -0.04 2.39 2.26 3minD1 GLN 18 HE21 0.02 0.02 0.00 -0.04 6.97 6.98 3minD1 GLN 18 HE22 0.01 0.00 -0.03 -0.04 7.69 7.64 3minD1 ASP 19 H -0.00 0.14 -0.08 -0.55 8.40 7.91 3minD1 ASP 19 HA -0.03 0.04 0.37 -0.75 4.63 4.26 3minD1 ASP 19 HB2 -0.15 0.03 0.07 -0.04 2.71 2.61 3minD1 ASP 19 HB3 -0.07 0.00 0.11 -0.04 2.70 2.70 3minD1 TYR 20 H 0.14 0.36 -0.24 -0.55 8.29 7.99 3minD1 TYR 20 HA 0.09 0.01 0.49 -0.75 4.56 4.40 3minD1 TYR 20 HB2 0.14 0.22 0.04 -0.04 3.06 3.42 3minD1 TYR 20 HB3 0.24 0.01 -0.01 -0.04 2.98 3.18 3minD1 TYR 20 HD2 0.12 0.02 0.02 -0.04 7.15 7.26 3minD1 TYR 20 HE2 0.10 0.05 -0.03 -0.04 6.85 6.94 3minD1 LYS 21 H 0.17 0.48 -0.18 -0.55 8.42 8.33 3minD1 LYS 21 HA 0.11 0.05 0.36 -0.75 4.32 4.08 3minD1 LYS 21 HB2 0.10 0.17 -0.07 -0.04 1.87 2.03 3minD1 LYS 21 HB3 0.07 0.01 0.10 -0.04 1.79 1.93 3minD1 LYS 21 HG2 0.05 -0.06 -0.06 -0.04 1.46 1.35 3minD1 LYS 21 HG3 0.07 -0.02 0.06 -0.04 1.46 1.53 3minD1 LYS 21 HD2 0.05 -0.03 0.01 -0.04 1.69 1.68 3minD1 LYS 21 HD3 0.05 -0.05 0.01 -0.04 1.68 1.64 3minD1 LYS 21 HE2 0.06 -0.06 0.05 -0.04 2.99 3.00 3minD1 LYS 21 HE3 0.08 0.14 0.07 -0.04 2.99 3.24 3minD1 ASP 22 H 0.06 0.65 -0.13 -0.55 8.40 8.43 3minD1 ASP 22 HA 0.03 0.00 0.39 -0.75 4.63 4.30 3minD1 ASP 22 HB2 0.01 0.12 0.17 -0.04 2.71 2.97 3minD1 ASP 22 HB3 0.01 -0.05 0.02 -0.04 2.70 2.65 3minD1 MET 23 H 0.04 0.60 -0.05 -0.55 8.47 8.52 3minD1 MET 23 HA 0.04 -0.04 0.34 -0.75 4.52 4.11 3minD1 MET 23 HB2 0.00 0.08 0.19 -0.04 2.15 2.38 3minD1 MET 23 HB3 0.11 0.10 0.22 -0.04 2.03 2.42 3minD1 MET 23 HG2 0.07 -0.05 -0.12 -0.04 2.63 2.49 3minD1 MET 23 HG3 0.04 -0.04 0.06 -0.04 2.56 2.58 3minD1 MET 23 HE3 0.18 0.00 -0.06 -0.04 2.10 2.18 3minD1 LEU 24 H 0.09 0.69 -0.20 -0.55 8.37 8.40 3minD1 LEU 24 HA 0.06 -0.01 0.56 -0.75 4.35 4.20 3minD1 LEU 24 HB2 0.07 0.18 0.13 -0.04 1.64 1.97 3minD1 LEU 24 HB3 0.04 -0.07 0.03 -0.04 1.64 1.60 3minD1 LEU 24 HG 0.10 -0.00 0.02 -0.04 1.64 1.71 3minD1 LEU 24 HD13 0.02 0.00 -0.04 -0.04 0.93 0.87 3minD1 LEU 24 HD23 -0.01 -0.03 0.01 -0.04 0.89 0.82 3minD1 ALA 25 H 0.04 0.49 -0.15 -0.55 8.40 8.23 3minD1 ALA 25 HA 0.02 -0.01 0.52 -0.75 4.34 4.12 3minD1 ALA 25 HB3 0.02 0.05 0.16 -0.04 1.41 1.60 3minD1 LYS 26 H 0.03 0.55 -0.06 -0.55 8.42 8.38 3minD1 LYS 26 HA -0.04 0.01 0.36 -0.75 4.32 3.90 3minD1 LYS 26 HB2 0.04 0.12 0.14 -0.04 1.87 2.13 3minD1 LYS 26 HB3 0.05 -0.00 -0.05 -0.04 1.79 1.75 3minD1 LYS 26 HG2 -0.02 -0.03 0.03 -0.04 1.46 1.40 3minD1 LYS 26 HG3 0.01 0.01 0.00 -0.04 1.46 1.44 3minD1 LYS 26 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.64 3minD1 LYS 26 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.62 3minD1 LYS 26 HE2 0.04 0.03 -0.01 -0.04 2.99 3.02 3minD1 LYS 26 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.97 3minD1 LYS 27 H 0.08 0.51 -0.07 -0.55 8.42 8.38 3minD1 LYS 27 HA 0.35 -0.02 0.39 -0.75 4.32 4.28 3minD1 LYS 27 HB2 0.12 0.05 0.15 -0.04 1.87 2.15 3minD1 LYS 27 HB3 0.08 0.11 0.15 -0.04 1.79 2.09 3minD1 LYS 27 HG2 0.13 -0.01 -0.24 -0.04 1.46 1.30 3minD1 LYS 27 HG3 0.16 -0.04 0.03 -0.04 1.46 1.57 3minD1 LYS 27 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.68 3minD1 LYS 27 HD3 0.04 0.02 -0.01 -0.04 1.68 1.69 3minD1 LYS 27 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 3minD1 LYS 27 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 3minD1 ARG 28 H 0.03 0.50 -0.31 -0.55 8.46 8.13 3minD1 ARG 28 HA 0.03 -0.03 0.46 -0.75 4.34 4.05 3minD1 ARG 28 HB2 0.02 0.04 0.16 -0.04 1.90 2.08 3minD1 ARG 28 HB3 0.00 0.15 0.27 -0.04 1.80 2.18 3minD1 ARG 28 HG2 -0.00 -0.02 -0.16 -0.04 1.67 1.45 3minD1 ARG 28 HG3 0.02 -0.04 0.01 -0.04 1.67 1.62 3minD1 ARG 28 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.14 3minD1 ARG 28 HD3 0.02 -0.00 0.03 -0.04 3.22 3.22 3minD1 ASP 29 H -0.04 0.53 0.05 -0.55 8.40 8.39 3minD1 ASP 29 HA -0.06 -0.06 0.06 -0.75 4.63 3.82 3minD1 ASP 29 HB2 -0.09 0.08 0.13 -0.04 2.71 2.79 3minD1 ASP 29 HB3 -0.08 -0.04 -0.01 -0.04 2.70 2.53 3minD1 GLY 30 H -0.34 0.50 -0.19 -0.55 8.43 7.86 3minD1 GLY 30 HA2 -0.36 0.04 0.67 -0.51 4.01 3.85 3minD1 GLY 30 HA3 -1.04 -0.03 0.40 -0.51 4.01 2.83 3minD1 PHE 31 H -0.44 0.33 0.13 -0.55 8.34 7.80 3minD1 PHE 31 HA -0.01 0.08 0.19 -0.75 4.62 4.13 3minD1 PHE 31 HB2 -0.00 0.12 0.17 -0.04 3.15 3.40 3minD1 PHE 31 HB3 -0.00 -0.06 0.07 -0.04 3.06 3.03 3minD1 PHE 31 HD2 -0.00 0.06 0.04 -0.04 7.28 7.34 3minD1 PHE 31 HE2 -0.00 -0.02 -0.03 -0.04 7.38 7.29 3minD1 PHE 31 HZ -0.00 -0.02 -0.01 -0.04 7.32 7.25 3minD1 GLU 32 H 0.05 0.63 0.28 -0.55 8.60 9.02 3minD1 GLU 32 HA 0.07 0.05 0.28 -0.75 4.29 3.94 3minD1 GLU 32 HB2 0.03 0.05 0.20 -0.04 2.09 2.33 3minD1 GLU 32 HB3 0.04 -0.07 -0.05 -0.04 1.99 1.86 3minD1 GLU 32 HG2 0.05 -0.02 0.01 -0.04 2.34 2.34 3minD1 GLU 32 HG3 0.09 0.07 -0.01 -0.04 2.34 2.44 3minD1 GLU 33 H -0.01 0.26 -0.32 -0.55 8.60 7.98 3minD1 GLU 33 HA -0.03 0.04 0.24 -0.75 4.29 3.78 3minD1 GLU 33 HB2 -0.01 0.10 -0.11 -0.04 2.09 2.03 3minD1 GLU 33 HB3 -0.05 -0.08 0.14 -0.04 1.99 1.97 3minD1 GLU 33 HG2 -0.02 0.02 0.01 -0.04 2.34 2.31 3minD1 GLU 33 HG3 0.01 0.19 -0.16 -0.04 2.34 2.34 3minD1 LYS 34 H -0.00 0.02 -0.22 -0.55 8.42 7.66 3minD1 LYS 34 HA 0.06 0.09 0.44 -0.75 4.32 4.16 3minD1 LYS 34 HB2 0.03 -0.01 -0.06 -0.04 1.87 1.79 3minD1 LYS 34 HB3 0.03 -0.05 -0.04 -0.04 1.79 1.68 3minD1 LYS 34 HG2 0.08 0.30 -0.10 -0.04 1.46 1.71 3minD1 LYS 34 HG3 0.08 -0.04 0.03 -0.04 1.46 1.48 3minD1 LYS 34 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.64 3minD1 LYS 34 HD3 0.03 -0.05 -0.04 -0.04 1.68 1.58 3minD1 LYS 34 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.95 3minD1 LYS 34 HE3 0.04 -0.00 -0.02 -0.04 2.99 2.97 3minD1 TYR 35 H 0.28 0.08 0.13 -0.55 8.29 8.23 3minD1 TYR 35 HA 0.00 0.12 0.49 -0.75 4.56 4.41 3minD1 TYR 35 HB2 0.02 -0.04 0.11 -0.04 3.06 3.10 3minD1 TYR 35 HB3 0.02 -0.01 -0.05 -0.04 2.98 2.89 3minD1 TYR 35 HD2 0.01 -0.01 0.05 -0.04 7.15 7.16 3minD1 TYR 35 HE2 0.00 -0.00 0.01 -0.04 6.85 6.82 3minD1 PRO 36 HA 0.05 0.10 0.46 -0.51 4.44 4.54 3minD1 PRO 36 HB2 0.04 -0.09 0.05 -0.04 2.28 2.24 3minD1 PRO 36 HB3 0.02 0.13 0.12 -0.04 2.02 2.26 3minD1 PRO 36 HG2 0.09 -0.15 0.14 -0.04 2.03 2.07 3minD1 PRO 36 HG3 0.04 0.11 0.10 -0.04 2.03 2.23 3minD1 PRO 36 HD2 0.17 0.07 0.23 -0.04 3.68 4.11 3minD1 PRO 36 HD3 0.01 0.25 0.21 -0.04 3.65 4.07 3minD1 GLN 37 H 0.04 0.21 0.17 -0.55 8.47 8.35 3minD1 GLN 37 HA 0.05 0.09 0.32 -0.75 4.36 4.06 3minD1 GLN 37 HB2 0.03 0.05 0.17 -0.04 2.15 2.36 3minD1 GLN 37 HB3 0.03 -0.00 0.07 -0.04 2.02 2.08 3minD1 GLN 37 HG2 0.03 0.05 0.01 -0.04 2.40 2.45 3minD1 GLN 37 HG3 0.04 -0.01 -0.05 -0.04 2.39 2.33 3minD1 GLN 37 HE21 0.02 0.03 0.01 -0.04 6.97 6.99 3minD1 GLN 37 HE22 0.03 -0.00 0.05 -0.04 7.69 7.72 3minD1 ASP 38 H 0.04 0.09 -0.24 -0.55 8.40 7.74 3minD1 ASP 38 HA 0.04 0.10 0.43 -0.75 4.63 4.44 3minD1 ASP 38 HB2 0.03 0.05 0.00 -0.04 2.71 2.75 3minD1 ASP 38 HB3 0.03 0.04 0.08 -0.04 2.70 2.81 3minD1 LYS 39 H 0.06 0.41 -0.15 -0.55 8.42 8.20 3minD1 LYS 39 HA 0.04 0.05 0.44 -0.75 4.32 4.09 3minD1 LYS 39 HB2 0.10 -0.04 0.10 -0.04 1.87 1.99 3minD1 LYS 39 HB3 0.13 0.13 0.07 -0.04 1.79 2.09 3minD1 LYS 39 HG2 0.20 0.01 -0.01 -0.04 1.46 1.62 3minD1 LYS 39 HG3 -0.02 -0.02 -0.15 -0.04 1.46 1.24 3minD1 LYS 39 HD2 0.02 -0.03 0.06 -0.04 1.69 1.70 3minD1 LYS 39 HD3 0.06 0.01 0.01 -0.04 1.68 1.72 3minD1 LYS 39 HE2 0.03 0.02 -0.01 -0.04 2.99 2.98 3minD1 LYS 39 HE3 -0.06 -0.02 -0.02 -0.04 2.99 2.85 3minD1 ILE 40 H 0.07 0.39 -0.20 -0.55 8.25 7.95 3minD1 ILE 40 HA 0.04 0.00 0.32 -0.75 4.18 3.79 3minD1 ILE 40 HB 0.06 0.14 0.14 -0.04 1.89 2.18 3minD1 ILE 40 HG12 0.04 -0.03 -0.05 -0.04 1.49 1.40 3minD1 ILE 40 HG13 0.08 0.04 -0.26 -0.04 1.21 1.02 3minD1 ILE 40 HG23 0.05 -0.00 -0.11 -0.04 0.93 0.82 3minD1 ILE 40 HD13 0.06 -0.00 -0.10 -0.04 0.88 0.80 3minD1 ASP 41 H 0.07 0.62 -0.12 -0.55 8.40 8.42 3minD1 ASP 41 HA 0.15 0.03 0.36 -0.75 4.63 4.41 3minD1 ASP 41 HB2 0.06 0.08 0.15 -0.04 2.71 2.96 3minD1 ASP 41 HB3 0.06 -0.00 0.04 -0.04 2.70 2.75 3minD1 GLU 42 H 0.06 0.43 -0.25 -0.55 8.60 8.30 3minD1 GLU 42 HA 0.06 0.00 0.40 -0.75 4.29 3.99 3minD1 GLU 42 HB2 0.03 0.07 0.17 -0.04 2.09 2.32 3minD1 GLU 42 HB3 0.03 0.14 0.24 -0.04 1.99 2.36 3minD1 GLU 42 HG2 0.01 -0.03 -0.14 -0.04 2.34 2.15 3minD1 GLU 42 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 3minD1 VAL 43 H 0.08 0.66 -0.04 -0.55 8.24 8.38 3minD1 VAL 43 HA 0.21 -0.02 0.43 -0.75 4.13 4.00 3minD1 VAL 43 HB 0.09 0.12 0.14 -0.04 2.12 2.42 3minD1 VAL 43 HG13 0.20 -0.02 -0.05 -0.04 0.97 1.05 3minD1 VAL 43 HG23 -0.02 0.05 0.02 -0.04 0.95 0.96 3minD1 PHE 44 H 0.22 0.62 -0.11 -0.55 8.34 8.52 3minD1 PHE 44 HA -0.05 -0.03 0.35 -0.75 4.62 4.13 3minD1 PHE 44 HB2 0.07 -0.03 0.06 -0.04 3.15 3.21 3minD1 PHE 44 HB3 0.02 0.15 0.15 -0.04 3.06 3.34 3minD1 PHE 44 HD2 -0.02 -0.02 -0.08 -0.04 7.28 7.12 3minD1 PHE 44 HE2 -0.00 -0.01 -0.11 -0.04 7.38 7.22 3minD1 PHE 44 HZ 0.18 0.24 -0.05 -0.04 7.32 7.65 3minD1 GLN 45 H 0.07 0.58 -0.09 -0.55 8.47 8.48 3minD1 GLN 45 HA -0.39 0.05 0.41 -0.75 4.36 3.68 3minD1 GLN 45 HB2 0.00 0.08 0.15 -0.04 2.15 2.35 3minD1 GLN 45 HB3 -0.09 -0.06 0.05 -0.04 2.02 1.88 3minD1 GLN 45 HG2 0.08 0.19 0.08 -0.04 2.40 2.71 3minD1 GLN 45 HG3 0.01 -0.07 0.02 -0.04 2.39 2.30 3minD1 GLN 45 HE21 0.06 0.10 0.04 -0.04 6.97 7.12 3minD1 GLN 45 HE22 0.11 -0.04 0.01 -0.04 7.69 7.73 3minD1 TRP 46 H 0.11 0.50 -0.22 -0.55 7.97 7.81 3minD1 TRP 46 HA -0.14 -0.06 0.46 -0.75 4.62 4.12 3minD1 TRP 46 HB2 -0.06 -0.00 0.13 -0.04 3.23 3.26 3minD1 TRP 46 HB3 -0.10 0.20 0.24 -0.04 3.23 3.53 3minD1 TRP 46 HD1 -0.02 -0.02 0.07 -0.04 7.22 7.22 3minD1 TRP 46 HE1 0.06 -0.06 -0.04 -0.04 10.20 10.12 3minD1 TRP 46 HE3 -0.01 0.08 0.00 -0.04 7.59 7.62 3minD1 TRP 46 HZ2 0.11 -0.01 -0.07 -0.04 7.44 7.42 3minD1 TRP 46 HZ3 0.20 -0.02 -0.04 -0.04 7.13 7.23 3minD1 TRP 46 HH2 0.15 -0.01 -0.04 -0.04 7.19 7.25 3minD1 THR 47 H -0.43 0.51 -0.12 -0.55 8.28 7.69 3minD1 THR 47 HA -1.97 -0.05 0.34 -0.75 4.39 1.95 3minD1 THR 47 HB -0.95 -0.08 0.07 -0.04 4.32 3.33 3minD1 THR 47 HG23 -0.43 0.04 -0.01 -0.04 1.22 0.77 3minD1 THR 48 H -0.75 0.37 -0.43 -0.55 8.28 6.92 3minD1 THR 48 HA -1.03 0.08 0.64 -0.75 4.39 3.34 3minD1 THR 48 HB -1.24 -0.01 0.10 -0.04 4.32 3.13 3minD1 THR 48 HG23 -1.59 0.07 -0.02 -0.04 1.22 -0.36 3minD1 THR 49 H -0.44 0.42 -0.23 -0.55 8.28 7.48 3minD1 THR 49 HA -0.18 0.20 0.37 -0.75 4.39 4.02 3minD1 THR 49 HB -0.06 -0.17 0.16 -0.04 4.32 4.21 3minD1 THR 49 HG23 -0.10 0.11 0.08 -0.04 1.22 1.27 3minD1 LYS 50 H -0.07 0.20 0.18 -0.55 8.42 8.18 3minD1 LYS 50 HA -0.06 0.12 0.47 -0.75 4.32 4.10 3minD1 LYS 50 HB2 -0.04 0.12 0.16 -0.04 1.87 2.06 3minD1 LYS 50 HB3 -0.03 -0.04 0.12 -0.04 1.79 1.80 3minD1 LYS 50 HG2 -0.03 -0.05 -0.06 -0.04 1.46 1.28 3minD1 LYS 50 HG3 -0.05 0.05 0.05 -0.04 1.46 1.48 3minD1 LYS 50 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.62 3minD1 LYS 50 HD3 -0.02 0.06 0.02 -0.04 1.68 1.71 3minD1 LYS 50 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 3minD1 LYS 50 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 3minD1 GLU 51 H -0.01 0.08 -0.21 -0.55 8.60 7.91 3minD1 GLU 51 HA 0.05 0.08 0.37 -0.75 4.29 4.03 3minD1 GLU 51 HB2 0.15 -0.01 0.13 -0.04 2.09 2.32 3minD1 GLU 51 HB3 0.25 0.03 0.02 -0.04 1.99 2.24 3minD1 GLU 51 HG2 0.14 0.04 0.03 -0.04 2.34 2.51 3minD1 GLU 51 HG3 0.09 0.03 0.03 -0.04 2.34 2.43 3minD1 TYR 52 H -0.13 0.16 -0.12 -0.55 8.29 7.65 3minD1 TYR 52 HA -0.34 -0.04 0.27 -0.75 4.56 3.70 3minD1 TYR 52 HB2 -1.35 0.14 0.08 -0.04 3.06 1.88 3minD1 TYR 52 HB3 -0.55 0.24 0.05 -0.04 2.98 2.68 3minD1 TYR 52 HD2 -1.57 0.04 -0.12 -0.04 7.15 5.45 3minD1 TYR 52 HE2 -0.17 -0.02 -0.03 -0.04 6.85 6.59 3minD1 GLN 53 H -0.04 0.48 -0.35 -0.55 8.47 8.01 3minD1 GLN 53 HA 0.03 -0.02 0.36 -0.75 4.36 3.97 3minD1 GLN 53 HB2 -0.04 0.12 0.02 -0.04 2.15 2.22 3minD1 GLN 53 HB3 -0.07 0.10 0.12 -0.04 2.02 2.13 3minD1 GLN 53 HG2 -0.21 -0.00 -0.26 -0.04 2.40 1.89 3minD1 GLN 53 HG3 0.06 -0.08 -0.00 -0.04 2.39 2.32 3minD1 GLN 53 HE21 -0.21 0.04 -0.10 -0.04 6.97 6.67 3minD1 GLN 53 HE22 -0.34 -0.02 -0.09 -0.04 7.69 7.20 3minD1 GLU 54 H -0.03 0.53 -0.15 -0.55 8.60 8.41 3minD1 GLU 54 HA 0.00 0.01 0.35 -0.75 4.29 3.90 3minD1 GLU 54 HB2 0.01 0.15 0.20 -0.04 2.09 2.40 3minD1 GLU 54 HB3 0.01 -0.06 0.04 -0.04 1.99 1.94 3minD1 GLU 54 HG2 -0.04 -0.04 0.03 -0.04 2.34 2.25 3minD1 GLU 54 HG3 -0.05 0.04 0.08 -0.04 2.34 2.37 3minD1 LEU 55 H -0.04 0.38 -0.17 -0.55 8.37 7.99 3minD1 LEU 55 HA 0.01 0.02 0.36 -0.75 4.35 3.99 3minD1 LEU 55 HB2 -0.17 0.12 0.13 -0.04 1.64 1.68 3minD1 LEU 55 HB3 -0.02 -0.07 -0.01 -0.04 1.64 1.50 3minD1 LEU 55 HG 0.08 0.10 0.00 -0.04 1.64 1.79 3minD1 LEU 55 HD13 0.29 -0.02 -0.04 -0.04 0.93 1.11 3minD1 LEU 55 HD23 0.06 -0.01 -0.03 -0.04 0.89 0.87 3minD1 ASN 56 H -0.23 0.68 -0.02 -0.55 8.53 8.41 3minD1 ASN 56 HA -0.15 -0.07 0.40 -0.75 4.76 4.18 3minD1 ASN 56 HB2 -0.50 0.02 0.08 -0.04 2.88 2.44 3minD1 ASN 56 HB3 -0.01 0.20 0.22 -0.04 2.79 3.16 3minD1 ASN 56 HD21 -0.15 0.19 -0.20 -0.04 7.03 6.82 3minD1 ASN 56 HD22 0.03 0.04 -0.03 -0.04 7.74 7.73 3minD1 PHE 57 H 0.31 0.67 -0.14 -0.55 8.34 8.63 3minD1 PHE 57 HA 0.23 -0.02 0.49 -0.75 4.62 4.57 3minD1 PHE 57 HB2 -0.01 0.17 0.11 -0.04 3.15 3.38 3minD1 PHE 57 HB3 -0.01 -0.04 0.09 -0.04 3.06 3.06 3minD1 PHE 57 HD2 -0.04 0.09 0.05 -0.04 7.28 7.34 3minD1 PHE 57 HE2 -0.13 0.03 -0.01 -0.04 7.38 7.22 3minD1 PHE 57 HZ -0.57 -0.04 -0.11 -0.04 7.32 6.57 3minD1 GLN 58 H 0.09 0.44 -0.66 -0.55 8.47 7.79 3minD1 GLN 58 HA 0.07 0.12 0.81 -0.75 4.36 4.61 3minD1 GLN 58 HB2 0.04 0.21 0.17 -0.04 2.15 2.53 3minD1 GLN 58 HB3 0.03 -0.15 0.10 -0.04 2.02 1.97 3minD1 GLN 58 HG2 0.05 -0.06 0.02 -0.04 2.40 2.37 3minD1 GLN 58 HG3 0.07 0.18 -0.08 -0.04 2.39 2.53 3minD1 GLN 58 HE21 0.03 -0.06 -0.05 -0.04 6.97 6.85 3minD1 GLN 58 HE22 0.03 -0.01 -0.03 -0.04 7.69 7.65 3minD1 ARG 59 H 0.04 0.43 -0.12 -0.55 8.46 8.25 3minD1 ARG 59 HA -0.00 -0.13 0.47 -0.75 4.34 3.92 3minD1 ARG 59 HB2 -0.02 0.11 0.20 -0.04 1.90 2.15 3minD1 ARG 59 HB3 -0.04 -0.04 0.07 -0.04 1.80 1.75 3minD1 ARG 59 HG2 -0.06 -0.12 0.10 -0.04 1.67 1.55 3minD1 ARG 59 HG3 -0.08 0.19 0.20 -0.04 1.67 1.94 3minD1 ARG 59 HD2 -0.13 0.20 0.01 -0.04 3.22 3.26 3minD1 ARG 59 HD3 -0.13 -0.10 -0.03 -0.04 3.22 2.93 3minD1 GLU 60 H 0.00 -0.03 0.30 -0.55 8.60 8.33 3minD1 GLU 60 HA 0.02 0.25 0.88 -0.75 4.29 4.69 3minD1 GLU 60 HB2 0.01 -0.08 0.17 -0.04 2.09 2.14 3minD1 GLU 60 HB3 0.01 -0.04 0.07 -0.04 1.99 1.99 3minD1 GLU 60 HG2 0.02 -0.00 0.05 -0.04 2.34 2.37 3minD1 GLU 60 HG3 0.02 0.28 -0.04 -0.04 2.34 2.56 3minD1 ALA 61 H -0.01 -0.06 0.19 -0.55 8.40 7.98 3minD1 ALA 61 HA 0.00 0.28 0.91 -0.75 4.34 4.78 3minD1 ALA 61 HB3 -0.01 0.00 0.04 -0.04 1.41 1.40 3minD1 LEU 62 H -0.03 0.04 0.08 -0.55 8.37 7.91 3minD1 LEU 62 HA -0.05 0.14 0.75 -0.75 4.35 4.44 3minD1 LEU 62 HB2 -0.06 -0.00 0.02 -0.04 1.64 1.56 3minD1 LEU 62 HB3 -0.07 -0.02 0.10 -0.04 1.64 1.61 3minD1 LEU 62 HG -0.13 -0.00 -0.39 -0.04 1.64 1.07 3minD1 LEU 62 HD13 -0.10 -0.01 0.02 -0.04 0.93 0.80 3minD1 LEU 62 HD23 -0.13 0.00 -0.06 -0.04 0.89 0.66 3minD1 THR 63 H -0.05 0.22 0.17 -0.55 8.28 8.07 3minD1 THR 63 HA -0.06 0.16 0.65 -0.75 4.39 4.38 3minD1 THR 63 HB -0.00 -0.02 0.08 -0.04 4.32 4.33 3minD1 THR 63 HG23 0.10 -0.02 -0.14 -0.04 1.22 1.11 3minD1 VAL 64 H -0.11 0.25 0.01 -0.55 8.24 7.84 3minD1 VAL 64 HA -0.17 0.19 0.85 -0.75 4.13 4.23 3minD1 VAL 64 HB -0.16 -0.08 0.03 -0.04 2.12 1.87 3minD1 VAL 64 HG13 -0.58 0.02 -0.08 -0.04 0.97 0.29 3minD1 VAL 64 HG23 -0.35 0.04 -0.23 -0.04 0.95 0.38 3minD1 ASN 65 H -0.13 0.19 0.07 -0.55 8.53 8.11 3minD1 ASN 65 HA -0.16 0.10 0.37 -0.75 4.76 4.32 3minD1 ASN 65 HB2 0.04 -0.02 -0.12 -0.04 2.88 2.74 3minD1 ASN 65 HB3 -0.06 0.01 0.12 -0.04 2.79 2.83 3minD1 ASN 65 HD21 0.11 0.07 -0.07 -0.04 7.03 7.10 3minD1 ASN 65 HD22 0.28 0.02 -0.15 -0.04 7.74 7.84 3minD1 PRO 66 HA 0.17 0.04 0.55 -0.51 4.44 4.68 3minD1 PRO 66 HB2 -0.01 0.01 -0.01 -0.04 2.28 2.22 3minD1 PRO 66 HB3 0.12 0.07 0.00 -0.04 2.02 2.17 3minD1 PRO 66 HG2 -0.10 0.05 0.04 -0.04 2.03 1.98 3minD1 PRO 66 HG3 -0.06 0.07 0.01 -0.04 2.03 2.02 3minD1 PRO 66 HD2 -0.14 0.09 0.16 -0.04 3.68 3.75 3minD1 PRO 66 HD3 -0.06 0.11 -0.10 -0.04 3.65 3.55 3minD1 ALA 67 H 0.43 0.18 0.05 -0.55 8.40 8.52 3minD1 ALA 67 HA 0.14 0.23 0.87 -0.75 4.34 4.83 3minD1 ALA 67 HB3 0.14 0.00 0.13 -0.04 1.41 1.64 3minD1 LYS 68 H 0.03 0.46 -0.13 -0.55 8.42 8.23 3minD1 LYS 68 HA 0.18 0.01 0.33 -0.75 4.32 4.09 3minD1 LYS 68 HB2 0.02 -0.02 0.18 -0.04 1.87 2.02 3minD1 LYS 68 HB3 -0.02 0.05 0.13 -0.04 1.79 1.91 3minD1 LYS 68 HG2 -0.46 -0.12 -0.19 -0.04 1.46 0.64 3minD1 LYS 68 HG3 -0.16 0.03 -0.18 -0.04 1.46 1.11 3minD1 LYS 68 HD2 -0.15 0.08 -0.03 -0.04 1.69 1.55 3minD1 LYS 68 HD3 -0.29 -0.02 -0.14 -0.04 1.68 1.20 3minD1 LYS 68 HE2 -0.99 -0.02 -0.10 -0.04 2.99 1.85 3minD1 LYS 68 HE3 -0.26 -0.04 -0.08 -0.04 2.99 2.57 3minD1 ALA 69 H 0.18 0.03 0.16 -0.55 8.40 8.23 3minD1 ALA 69 HA -0.06 0.27 0.74 -0.75 4.34 4.54 3minD1 ALA 69 HB3 -0.18 0.00 0.07 -0.04 1.41 1.25 3minD1 CYS 70 H 0.01 0.17 0.16 -0.55 8.50 8.29 3minD1 CYS 70 HA 0.02 0.27 0.51 -0.75 4.58 4.63 3minD1 CYS 70 HB2 0.04 -0.01 0.15 -0.04 2.97 3.10 3minD1 CYS 70 HB3 0.04 0.10 0.07 -0.04 2.97 3.14 3minD1 GLN 71 H -0.02 0.31 -0.06 -0.55 8.47 8.15 3minD1 GLN 71 HA 0.01 -0.07 0.06 -0.75 4.36 3.61 3minD1 GLN 71 HB2 -0.04 0.06 -0.35 -0.04 2.15 1.78 3minD1 GLN 71 HB3 -0.01 -0.03 -0.14 -0.04 2.02 1.80 3minD1 GLN 71 HG2 -0.03 -0.02 -0.01 -0.04 2.40 2.29 3minD1 GLN 71 HG3 -0.06 0.35 -0.06 -0.04 2.39 2.58 3minD1 GLN 71 HE21 -0.03 -0.03 -0.04 -0.04 6.97 6.83 3minD1 GLN 71 HE22 -0.05 0.45 0.03 -0.04 7.69 8.07 3minD1 PRO 72 HA -0.08 0.04 0.40 -0.51 4.44 4.30 3minD1 PRO 72 HB2 -0.27 0.02 -0.03 -0.04 2.28 1.97 3minD1 PRO 72 HB3 0.02 0.19 0.16 -0.04 2.02 2.35 3minD1 PRO 72 HG2 0.07 -0.01 0.00 -0.04 2.03 2.05 3minD1 PRO 72 HG3 0.21 0.01 0.16 -0.04 2.03 2.36 3minD1 PRO 72 HD2 0.02 -0.08 -0.16 -0.04 3.68 3.41 3minD1 PRO 72 HD3 0.01 0.44 0.14 -0.04 3.65 4.20 3minD1 LEU 73 H -0.30 0.32 -0.27 -0.55 8.37 7.56 3minD1 LEU 73 HA -0.47 0.08 0.29 -0.75 4.35 3.50 3minD1 LEU 73 HB2 -0.15 -0.05 0.11 -0.04 1.64 1.50 3minD1 LEU 73 HB3 0.06 -0.00 0.07 -0.04 1.64 1.73 3minD1 LEU 73 HG 0.17 0.02 -0.10 -0.04 1.64 1.69 3minD1 LEU 73 HD13 -0.28 0.02 0.05 -0.04 0.93 0.67 3minD1 LEU 73 HD23 0.12 -0.02 -0.07 -0.04 0.89 0.88 3minD1 GLY 74 H 0.15 0.35 -0.13 -0.55 8.43 8.25 3minD1 GLY 74 HA2 0.83 0.03 0.34 -0.51 4.01 4.70 3minD1 GLY 74 HA3 0.46 0.26 0.34 -0.51 4.01 4.55 3minD1 ALA 75 H 0.09 0.26 -0.22 -0.55 8.40 7.98 3minD1 ALA 75 HA -0.04 0.07 0.31 -0.75 4.34 3.93 3minD1 ALA 75 HB3 -0.00 0.03 0.01 -0.04 1.41 1.41 3minD1 VAL 76 H 0.04 0.51 -0.25 -0.55 8.24 7.99 3minD1 VAL 76 HA 0.07 0.03 0.33 -0.75 4.13 3.81 3minD1 VAL 76 HB 0.22 0.11 0.08 -0.04 2.12 2.50 3minD1 VAL 76 HG13 0.23 0.01 -0.16 -0.04 0.97 1.01 3minD1 VAL 76 HG23 0.05 0.01 -0.08 -0.04 0.95 0.89 3minD1 LEU 77 H 0.24 0.34 -0.20 -0.55 8.37 8.20 3minD1 LEU 77 HA -0.12 0.08 0.31 -0.75 4.35 3.86 3minD1 LEU 77 HB2 -0.05 0.01 0.08 -0.04 1.64 1.64 3minD1 LEU 77 HB3 0.27 0.01 0.12 -0.04 1.64 1.99 3minD1 LEU 77 HG 0.11 0.03 -0.17 -0.04 1.64 1.58 3minD1 LEU 77 HD13 -0.46 0.03 -0.01 -0.04 0.93 0.45 3minD1 LEU 77 HD23 -0.74 -0.02 -0.10 -0.04 0.89 -0.01 3minD1 CYS 78 H -0.14 0.54 -0.17 -0.55 8.50 8.19 3minD1 CYS 78 HA -0.43 0.00 0.37 -0.75 4.58 3.76 3minD1 CYS 78 HB2 -1.83 -0.09 0.11 -0.04 2.97 1.12 3minD1 CYS 78 HB3 -0.46 0.09 0.15 -0.04 2.97 2.71 3minD1 ALA 79 H -0.07 0.65 -0.13 -0.55 8.40 8.30 3minD1 ALA 79 HA 0.12 -0.02 0.21 -0.75 4.34 3.90 3minD1 ALA 79 HB3 0.02 0.00 0.02 -0.04 1.41 1.41 3minD1 LEU 80 H 0.01 0.57 -0.13 -0.55 8.37 8.28 3minD1 LEU 80 HA 0.05 0.13 0.38 -0.75 4.35 4.16 3minD1 LEU 80 HB2 -0.09 0.06 0.09 -0.04 1.64 1.67 3minD1 LEU 80 HB3 -0.08 -0.04 0.09 -0.04 1.64 1.56 3minD1 LEU 80 HG 0.03 0.06 0.05 -0.04 1.64 1.73 3minD1 LEU 80 HD13 -0.10 -0.04 -0.07 -0.04 0.93 0.67 3minD1 LEU 80 HD23 0.03 0.04 0.12 -0.04 0.89 1.04 3minD1 GLY 81 H -0.02 0.46 -0.62 -0.55 8.43 7.71 3minD1 GLY 81 HA2 -0.21 0.04 0.11 -0.51 4.01 3.44 3minD1 GLY 81 HA3 -0.26 -0.10 0.14 -0.51 4.01 3.29 3minD1 PHE 82 H 0.17 0.60 -0.24 -0.55 8.34 8.31 3minD1 PHE 82 HA -0.05 -0.02 1.09 -0.75 4.62 4.88 3minD1 PHE 82 HB2 -0.06 0.10 0.03 -0.04 3.15 3.18 3minD1 PHE 82 HB3 -0.08 0.05 -0.01 -0.04 3.06 2.99 3minD1 PHE 82 HD2 -0.09 0.15 -0.06 -0.04 7.28 7.24 3minD1 PHE 82 HE2 -0.06 -0.01 -0.17 -0.04 7.38 7.09 3minD1 PHE 82 HZ 0.06 -0.01 -0.18 -0.04 7.32 7.14 3minD1 GLU 83 H 0.06 0.60 0.05 -0.55 8.60 8.76 3minD1 GLU 83 HA -0.02 0.25 0.38 -0.75 4.29 4.14 3minD1 GLU 83 HB2 -0.03 0.07 -0.27 -0.04 2.09 1.82 3minD1 GLU 83 HB3 -0.03 -0.15 0.06 -0.04 1.99 1.83 3minD1 GLU 83 HG2 -0.06 -0.00 -0.32 -0.04 2.34 1.92 3minD1 GLU 83 HG3 -0.04 0.15 0.01 -0.04 2.34 2.43 3minD1 LYS 84 H -0.05 0.15 0.15 -0.55 8.42 8.12 3minD1 LYS 84 HA -0.52 0.03 0.33 -0.75 4.32 3.41 3minD1 LYS 84 HB2 -0.17 0.00 -0.25 -0.04 1.87 1.41 3minD1 LYS 84 HB3 -0.40 -0.18 0.33 -0.04 1.79 1.51 3minD1 LYS 84 HG2 -0.34 0.00 0.07 -0.04 1.46 1.16 3minD1 LYS 84 HG3 -0.09 -0.04 -0.00 -0.04 1.46 1.29 3minD1 LYS 84 HD2 -0.20 0.13 0.08 -0.04 1.69 1.66 3minD1 LYS 84 HD3 0.01 0.00 0.03 -0.04 1.68 1.68 3minD1 LYS 84 HE2 -0.07 -0.03 -0.00 -0.04 2.99 2.85 3minD1 LYS 84 HE3 -0.02 0.04 0.01 -0.04 2.99 2.98 3minD1 THR 85 H -0.01 0.37 -0.22 -0.55 8.28 7.87 3minD1 THR 85 HA -0.05 0.21 0.86 -0.75 4.39 4.66 3minD1 THR 85 HB 0.10 0.15 -0.04 -0.04 4.32 4.49 3minD1 THR 85 HG23 0.01 -0.05 -0.39 -0.04 1.22 0.74 3minD1 MET 86 H 0.12 0.59 0.28 -0.55 8.47 8.91 3minD1 MET 86 HA 0.24 0.20 0.75 -0.75 4.52 4.97 3minD1 MET 86 HB2 0.32 0.05 -0.03 -0.04 2.15 2.45 3minD1 MET 86 HB3 0.23 -0.03 0.12 -0.04 2.03 2.31 3minD1 MET 86 HG2 0.21 -0.06 -0.13 -0.04 2.63 2.61 3minD1 MET 86 HG3 0.19 0.03 -0.35 -0.04 2.56 2.39 3minD1 MET 86 HE3 -0.04 0.01 -0.11 -0.04 2.10 1.92 3minD1 PRO 87 HA 0.11 0.15 0.69 -0.51 4.44 4.88 3minD1 PRO 87 HB2 0.12 -0.11 0.08 -0.04 2.28 2.34 3minD1 PRO 87 HB3 0.10 -0.06 0.07 -0.04 2.02 2.09 3minD1 PRO 87 HG2 0.09 0.10 0.11 -0.04 2.03 2.29 3minD1 PRO 87 HG3 0.08 -0.00 -0.10 -0.04 2.03 1.96 3minD1 PRO 87 HD2 0.11 0.16 0.21 -0.04 3.68 4.12 3minD1 PRO 87 HD3 0.14 0.41 0.12 -0.04 3.65 4.28 3minD1 TYR 88 H 0.20 0.64 0.21 -0.55 8.29 8.79 3minD1 TYR 88 HA 0.09 0.14 0.69 -0.75 4.56 4.73 3minD1 TYR 88 HB2 0.08 0.12 -0.38 -0.04 3.06 2.84 3minD1 TYR 88 HB3 0.06 0.04 -0.18 -0.04 2.98 2.86 3minD1 TYR 88 HD2 0.10 -0.02 -0.45 -0.04 7.15 6.74 3minD1 TYR 88 HE2 0.12 -0.03 -0.40 -0.04 6.85 6.51 3minD1 VAL 89 H 0.04 0.69 0.17 -0.55 8.24 8.59 3minD1 VAL 89 HA 0.20 0.14 0.75 -0.75 4.13 4.47 3minD1 VAL 89 HB 0.16 -0.04 0.03 -0.04 2.12 2.23 3minD1 VAL 89 HG13 0.24 -0.05 -0.38 -0.04 0.97 0.75 3minD1 VAL 89 HG23 0.23 0.02 -0.24 -0.04 0.95 0.93 3minD1 HIS 90 H 0.30 0.82 0.25 -0.55 8.41 9.23 3minD1 HIS 90 HA 0.11 -0.02 0.68 -0.75 4.63 4.65 3minD1 HIS 90 HB2 0.31 0.11 0.03 -0.04 3.26 3.67 3minD1 HIS 90 HB3 0.11 0.13 0.23 -0.04 3.20 3.62 3minD1 HIS 90 HD2 0.03 -0.07 -0.09 -0.04 6.97 6.80 3minD1 HIS 90 HE1 0.26 0.19 -0.04 -0.04 7.75 8.11 3minD1 GLY 91 H -0.18 0.29 0.20 -0.55 8.43 8.19 3minD1 GLY 91 HA2 -0.18 0.07 0.27 -0.51 4.01 3.66 3minD1 GLY 91 HA3 -0.04 -0.06 0.72 -0.51 4.01 4.12 3minD1 SER 92 H -0.02 0.04 0.15 -0.55 8.46 8.08 3minD1 SER 92 HA -0.06 0.23 0.74 -0.75 4.49 4.64 3minD1 SER 92 HB2 -0.05 -0.06 0.03 -0.04 3.95 3.83 3minD1 SER 92 HB3 -0.04 0.29 0.10 -0.04 3.93 4.24 3minD1 GLN 93 H -0.07 0.27 0.20 -0.55 8.47 8.33 3minD1 GLN 93 HA -0.09 0.04 0.26 -0.75 4.36 3.81 3minD1 GLN 93 HB2 -0.08 0.10 0.07 -0.04 2.15 2.20 3minD1 GLN 93 HB3 -0.07 0.00 0.15 -0.04 2.02 2.06 3minD1 GLN 93 HG2 -0.07 -0.10 0.09 -0.04 2.40 2.27 3minD1 GLN 93 HG3 -0.09 0.05 -0.14 -0.04 2.39 2.17 3minD1 GLN 93 HE21 -0.04 0.08 -0.01 -0.04 6.97 6.95 3minD1 GLN 93 HE22 -0.06 -0.02 -0.02 -0.04 7.69 7.54 3minD1 GLY 94 H -0.12 0.09 -0.24 -0.55 8.43 7.61 3minD1 GLY 94 HA2 -0.28 0.13 0.37 -0.51 4.01 3.72 3minD1 GLY 94 HA3 -0.22 0.07 0.30 -0.51 4.01 3.65 3minD1 CYS 95 H -0.18 0.24 -0.19 -0.55 8.50 7.82 3minD1 CYS 95 HA -0.40 0.06 0.27 -0.75 4.58 3.75 3minD1 CYS 95 HB2 -0.17 0.08 0.07 -0.04 2.97 2.91 3minD1 CYS 95 HB3 -0.44 -0.01 0.02 -0.04 2.97 2.50 3minD1 VAL 96 H -0.23 0.15 -0.23 -0.55 8.24 7.39 3minD1 VAL 96 HA -0.02 0.01 0.28 -0.75 4.13 3.64 3minD1 VAL 96 HB -0.08 0.07 0.05 -0.04 2.12 2.12 3minD1 VAL 96 HG13 0.02 0.01 -0.32 -0.04 0.97 0.63 3minD1 VAL 96 HG23 0.10 -0.00 -0.20 -0.04 0.95 0.81 3minD1 ALA 97 H -0.18 0.42 -0.13 -0.55 8.40 7.96 3minD1 ALA 97 HA -0.04 0.07 0.39 -0.75 4.34 4.01 3minD1 ALA 97 HB3 -0.20 0.03 0.11 -0.04 1.41 1.32 3minD1 TYR 98 H -0.21 0.44 -0.18 -0.55 8.29 7.79 3minD1 TYR 98 HA -0.03 0.04 0.41 -0.75 4.56 4.22 3minD1 TYR 98 HB2 -0.33 0.12 0.19 -0.04 3.06 3.00 3minD1 TYR 98 HB3 -0.14 -0.08 -0.01 -0.04 2.98 2.72 3minD1 TYR 98 HD2 -0.09 -0.04 -0.04 -0.04 7.15 6.94 3minD1 TYR 98 HE2 -0.04 0.00 -0.02 -0.04 6.85 6.75 3minD1 PHE 99 H -0.22 0.52 -0.00 -0.55 8.34 8.08 3minD1 PHE 99 HA 0.02 -0.05 0.37 -0.75 4.62 4.20 3minD1 PHE 99 HB2 0.13 0.11 0.04 -0.04 3.15 3.38 3minD1 PHE 99 HB3 0.14 -0.01 -0.03 -0.04 3.06 3.12 3minD1 PHE 99 HD2 0.04 0.03 -0.13 -0.04 7.28 7.19 3minD1 PHE 99 HE2 0.04 -0.05 -0.13 -0.04 7.38 7.20 3minD1 PHE 99 HZ 0.05 -0.08 -0.05 -0.04 7.32 7.20 3minD1 ARG 100 H 0.20 0.60 -0.13 -0.55 8.46 8.58 3minD1 ARG 100 HA 0.31 0.04 0.38 -0.75 4.34 4.32 3minD1 ARG 100 HB2 0.10 0.08 0.17 -0.04 1.90 2.22 3minD1 ARG 100 HB3 0.12 0.04 0.07 -0.04 1.80 1.99 3minD1 ARG 100 HG2 0.16 0.04 -0.12 -0.04 1.67 1.71 3minD1 ARG 100 HG3 0.17 -0.04 0.00 -0.04 1.67 1.77 3minD1 ARG 100 HD2 0.05 0.02 -0.02 -0.04 3.22 3.23 3minD1 ARG 100 HD3 0.04 -0.07 -0.04 -0.04 3.22 3.10 3minD1 SER 101 H 0.15 0.55 -0.03 -0.55 8.46 8.58 3minD1 SER 101 HA 0.09 0.04 0.45 -0.75 4.49 4.31 3minD1 SER 101 HB2 0.17 0.03 0.16 -0.04 3.95 4.27 3minD1 SER 101 HB3 0.07 -0.05 0.04 -0.04 3.93 3.95 3minD1 TYR 102 H 0.28 0.51 -0.20 -0.55 8.29 8.33 3minD1 TYR 102 HA 0.06 -0.01 0.40 -0.75 4.56 4.26 3minD1 TYR 102 HB2 0.06 0.21 0.18 -0.04 3.06 3.48 3minD1 TYR 102 HB3 -0.08 0.05 0.12 -0.04 2.98 3.04 3minD1 TYR 102 HD2 0.03 0.03 -0.03 -0.04 7.15 7.14 3minD1 TYR 102 HE2 0.07 -0.03 -0.05 -0.04 6.85 6.81 3minD1 PHE 103 H 0.33 0.48 -0.11 -0.55 8.34 8.50 3minD1 PHE 103 HA 0.35 -0.03 0.52 -0.75 4.62 4.70 3minD1 PHE 103 HB2 0.30 0.14 0.15 -0.04 3.15 3.70 3minD1 PHE 103 HB3 0.44 0.05 -0.02 -0.04 3.06 3.48 3minD1 PHE 103 HD2 0.31 0.02 -0.03 -0.04 7.28 7.54 3minD1 PHE 103 HE2 -0.08 -0.03 -0.03 -0.04 7.38 7.20 3minD1 PHE 103 HZ 0.11 -0.07 -0.09 -0.04 7.32 7.23 3minD1 ASN 104 H 0.28 0.65 -0.04 -0.55 8.53 8.88 3minD1 ASN 104 HA 0.18 0.21 0.41 -0.75 4.76 4.80 3minD1 ASN 104 HB2 0.07 0.05 0.22 -0.04 2.88 3.18 3minD1 ASN 104 HB3 0.04 -0.04 0.02 -0.04 2.79 2.77 3minD1 ASN 104 HD21 0.08 -0.13 0.07 -0.04 7.03 7.01 3minD1 ASN 104 HD22 0.10 0.31 0.13 -0.04 7.74 8.25 3minD1 ARG 105 H 0.00 0.57 -0.14 -0.55 8.46 8.34 3minD1 ARG 105 HA -0.13 0.03 0.32 -0.75 4.34 3.81 3minD1 ARG 105 HB2 -0.43 0.21 0.20 -0.04 1.90 1.84 3minD1 ARG 105 HB3 -1.11 -0.08 -0.01 -0.04 1.80 0.56 3minD1 ARG 105 HG2 -0.80 -0.08 0.03 -0.04 1.67 0.78 3minD1 ARG 105 HG3 -0.30 0.02 0.08 -0.04 1.67 1.43 3minD1 ARG 105 HD2 -0.21 -0.03 0.00 -0.04 3.22 2.94 3minD1 ARG 105 HD3 -0.17 0.07 0.04 -0.04 3.22 3.12 3minD1 HIS 106 H 0.25 0.30 -0.18 -0.55 8.41 8.24 3minD1 HIS 106 HA 0.02 0.18 0.70 -0.75 4.63 4.79 3minD1 HIS 106 HB2 -0.02 -0.09 0.14 -0.04 3.26 3.26 3minD1 HIS 106 HB3 -0.19 0.10 0.18 -0.04 3.20 3.25 3minD1 HIS 106 HD2 -1.88 0.07 -0.03 -0.04 6.97 5.08 3minD1 HIS 106 HE1 -0.27 0.08 0.12 -0.04 7.75 7.64 3minD1 PHE 107 H 0.14 0.63 0.09 -0.55 8.34 8.65 3minD1 PHE 107 HA -0.83 0.04 0.77 -0.75 4.62 3.85 3minD1 PHE 107 HB2 -0.03 0.10 0.09 -0.04 3.15 3.28 3minD1 PHE 107 HB3 -0.19 0.09 0.06 -0.04 3.06 2.98 3minD1 PHE 107 HD2 -0.02 0.06 0.02 -0.04 7.28 7.30 3minD1 PHE 107 HE2 -0.17 -0.07 -0.07 -0.04 7.38 7.03 3minD1 PHE 107 HZ -0.13 -0.07 0.02 -0.04 7.32 7.10 3minD1 ARG 108 H -0.01 0.40 -0.07 -0.55 8.46 8.23 3minD1 ARG 108 HA -0.02 0.03 0.32 -0.75 4.34 3.91 3minD1 ARG 108 HB2 -0.00 0.12 0.06 -0.04 1.90 2.03 3minD1 ARG 108 HB3 -0.02 -0.07 0.22 -0.04 1.80 1.89 3minD1 ARG 108 HG2 -0.17 -0.02 0.05 -0.04 1.67 1.49 3minD1 ARG 108 HG3 -0.17 0.11 -0.15 -0.04 1.67 1.42 3minD1 ARG 108 HD2 -0.42 -0.09 0.02 -0.04 3.22 2.69 3minD1 ARG 108 HD3 -0.47 -0.03 0.02 -0.04 3.22 2.70 3minD1 GLU 109 H 0.09 0.23 0.05 -0.55 8.60 8.42 3minD1 GLU 109 HA 0.06 0.14 0.74 -0.75 4.29 4.48 3minD1 GLU 109 HB2 0.04 -0.13 -0.12 -0.04 2.09 1.84 3minD1 GLU 109 HB3 0.02 0.14 0.06 -0.04 1.99 2.17 3minD1 GLU 109 HG2 0.05 0.21 -0.47 -0.04 2.34 2.09 3minD1 GLU 109 HG3 -0.01 0.20 -0.16 -0.04 2.34 2.33 3minD1 PRO 110 HA 0.05 -0.01 0.59 -0.51 4.44 4.56 3minD1 PRO 110 HB2 0.24 0.10 -0.01 -0.04 2.28 2.57 3minD1 PRO 110 HB3 0.06 -0.03 0.06 -0.04 2.02 2.07 3minD1 PRO 110 HG2 0.31 0.05 0.05 -0.04 2.03 2.40 3minD1 PRO 110 HG3 0.03 -0.01 0.03 -0.04 2.03 2.05 3minD1 PRO 110 HD2 0.10 0.18 0.22 -0.04 3.68 4.14 3minD1 PRO 110 HD3 0.08 0.13 0.16 -0.04 3.65 3.99 3minD1 VAL 111 H 0.07 0.19 0.07 -0.55 8.24 8.02 3minD1 VAL 111 HA 0.06 0.20 0.67 -0.75 4.13 4.32 3minD1 VAL 111 HB 0.18 -0.07 0.16 -0.04 2.12 2.35 3minD1 VAL 111 HG13 0.26 -0.01 -0.13 -0.04 0.97 1.05 3minD1 VAL 111 HG23 0.23 0.02 -0.29 -0.04 0.95 0.86 3minD1 SER 112 H 0.04 0.28 0.08 -0.55 8.46 8.31 3minD1 SER 112 HA -0.00 0.08 0.90 -0.75 4.49 4.71 3minD1 SER 112 HB2 -0.05 0.11 0.16 -0.04 3.95 4.13 3minD1 SER 112 HB3 -0.11 0.01 0.04 -0.04 3.93 3.83 3minD1 CYS 113 H -0.01 0.37 0.23 -0.55 8.50 8.54 3minD1 CYS 113 HA 0.08 0.26 0.55 -0.75 4.58 4.71 3minD1 CYS 113 HB2 0.15 0.13 -0.23 -0.04 2.97 2.98 3minD1 CYS 113 HB3 0.14 -0.06 -0.12 -0.04 2.97 2.89 3minD1 VAL 114 H 0.05 0.59 0.28 -0.55 8.24 8.61 3minD1 VAL 114 HA -0.04 0.19 0.94 -0.75 4.13 4.46 3minD1 VAL 114 HB -0.06 0.01 0.16 -0.04 2.12 2.18 3minD1 VAL 114 HG13 -0.03 0.02 -0.12 -0.04 0.97 0.80 3minD1 VAL 114 HG23 -0.02 0.03 -0.15 -0.04 0.95 0.76 3minD1 SER 115 H -0.11 0.31 0.23 -0.55 8.46 8.34 3minD1 SER 115 HA -0.20 0.34 0.83 -0.75 4.49 4.71 3minD1 SER 115 HB2 -0.07 0.00 -0.07 -0.04 3.95 3.77 3minD1 SER 115 HB3 -0.09 0.07 0.08 -0.04 3.93 3.96 3minD1 ASP 116 H -0.21 0.16 0.18 -0.55 8.40 7.98 3minD1 ASP 116 HA -0.13 0.38 1.07 -0.75 4.63 5.19 3minD1 ASP 116 HB2 0.04 0.05 0.12 -0.04 2.71 2.88 3minD1 ASP 116 HB3 0.01 0.11 -0.00 -0.04 2.70 2.78 3minD1 SER 117 H -0.10 -0.03 -0.06 -0.55 8.46 7.73 3minD1 SER 117 HA -0.06 -0.19 0.42 -0.75 4.49 3.90 3minD1 SER 117 HB2 -0.04 0.18 -0.33 -0.04 3.95 3.72 3minD1 SER 117 HB3 -0.04 -0.00 0.07 -0.04 3.93 3.92 3minD1 MET 118 H -0.08 0.39 0.02 -0.55 8.47 8.25 3minD1 MET 118 HA -0.03 0.11 0.51 -0.75 4.52 4.36 3minD1 MET 118 HB2 -0.09 -0.21 -0.18 -0.04 2.15 1.63 3minD1 MET 118 HB3 -0.04 0.06 -0.12 -0.04 2.03 1.89 3minD1 MET 118 HG2 -0.04 0.05 -0.02 -0.04 2.63 2.58 3minD1 MET 118 HG3 -0.15 0.05 -0.06 -0.04 2.56 2.37 3minD1 MET 118 HE3 0.03 0.02 -0.19 -0.04 2.10 1.92 3minD1 THR 119 H -0.00 0.08 0.18 -0.55 8.28 7.99 3minD1 THR 119 HA -0.02 0.20 0.80 -0.75 4.39 4.62 3minD1 THR 119 HB -0.00 -0.06 0.18 -0.04 4.32 4.40 3minD1 THR 119 HG23 -0.02 0.08 -0.06 -0.04 1.22 1.19 3minD1 GLU 120 H -0.00 0.22 0.13 -0.55 8.60 8.40 3minD1 GLU 120 HA -0.01 0.08 0.33 -0.75 4.29 3.93 3minD1 GLU 120 HB2 0.01 -0.00 0.08 -0.04 2.09 2.13 3minD1 GLU 120 HB3 -0.00 0.09 0.03 -0.04 1.99 2.06 3minD1 GLU 120 HG2 -0.01 0.09 0.04 -0.04 2.34 2.42 3minD1 GLU 120 HG3 -0.01 -0.04 0.09 -0.04 2.34 2.34 3minD1 ASP 121 H 0.03 0.07 -0.23 -0.55 8.40 7.72 3minD1 ASP 121 HA 0.09 0.13 0.32 -0.75 4.63 4.41 3minD1 ASP 121 HB2 0.06 -0.06 0.08 -0.04 2.71 2.75 3minD1 ASP 121 HB3 0.12 0.09 0.05 -0.04 2.70 2.92 3minD1 ALA 122 H 0.04 0.09 -0.16 -0.55 8.40 7.81 3minD1 ALA 122 HA 0.10 0.17 0.20 -0.75 4.34 4.06 3minD1 ALA 122 HB3 0.04 -0.00 -0.05 -0.04 1.41 1.35 3minD1 ALA 123 H 0.00 0.33 -0.50 -0.55 8.40 7.69 3minD1 ALA 123 HA -0.00 -0.02 0.38 -0.75 4.34 3.95 3minD1 ALA 123 HB3 -0.03 0.03 0.06 -0.04 1.41 1.43 3minD1 VAL 124 H -0.12 0.43 -0.09 -0.55 8.24 7.91 3minD1 VAL 124 HA -0.27 0.16 0.79 -0.75 4.13 4.05 3minD1 VAL 124 HB -0.79 0.05 0.12 -0.04 2.12 1.45 3minD1 VAL 124 HG13 -0.68 -0.00 0.03 -0.04 0.97 0.27 3minD1 VAL 124 HG23 -0.15 0.01 -0.00 -0.04 0.95 0.76 3minD1 PHE 125 H -0.04 0.19 0.00 -0.55 8.34 7.94 3minD1 PHE 125 HA 0.03 0.25 0.96 -0.75 4.62 5.11 3minD1 PHE 125 HB2 0.01 -0.02 0.04 -0.04 3.15 3.13 3minD1 PHE 125 HB3 0.01 -0.04 0.15 -0.04 3.06 3.13 3minD1 PHE 125 HD2 0.01 0.02 0.01 -0.04 7.28 7.27 3minD1 PHE 125 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.32 3minD1 PHE 125 HZ 0.00 -0.00 -0.02 -0.04 7.32 7.26 3minD1 GLY 126 H 0.07 0.47 -0.06 -0.55 8.43 8.36 3minD1 GLY 126 HA2 0.17 0.02 0.36 -0.51 4.01 4.05 3minD1 GLY 126 HA3 0.21 0.12 0.70 -0.51 4.01 4.53 3minD1 GLY 127 H 0.44 0.15 0.06 -0.55 8.43 8.54 3minD1 GLY 127 HA2 0.10 0.18 0.67 -0.51 4.01 4.46 3minD1 GLY 127 HA3 0.25 -0.02 0.29 -0.51 4.01 4.02 3minD1 GLN 128 H -0.23 0.29 -0.26 -0.55 8.47 7.72 3minD1 GLN 128 HA -0.93 0.06 0.36 -0.75 4.36 3.10 3minD1 GLN 128 HB2 -1.33 0.02 0.07 -0.04 2.15 0.87 3minD1 GLN 128 HB3 -0.39 0.04 0.12 -0.04 2.02 1.74 3minD1 GLN 128 HG2 -0.33 0.08 -0.03 -0.04 2.40 2.08 3minD1 GLN 128 HG3 -0.32 0.02 -0.18 -0.04 2.39 1.86 3minD1 GLN 128 HE21 -0.21 0.27 0.08 -0.04 6.97 7.07 3minD1 GLN 128 HE22 -0.35 -0.14 -0.03 -0.04 7.69 7.13 3minD1 GLN 129 H -0.15 0.20 -0.07 -0.55 8.47 7.91 3minD1 GLN 129 HA -0.22 0.09 0.23 -0.75 4.36 3.71 3minD1 GLN 129 HB2 -0.09 0.04 0.09 -0.04 2.15 2.16 3minD1 GLN 129 HB3 -0.06 -0.01 0.01 -0.04 2.02 1.93 3minD1 GLN 129 HG2 -0.04 0.05 -0.00 -0.04 2.40 2.36 3minD1 GLN 129 HG3 -0.06 -0.00 -0.04 -0.04 2.39 2.24 3minD1 GLN 129 HE21 -0.02 0.08 -0.01 -0.04 6.97 6.97 3minD1 GLN 129 HE22 -0.07 -0.02 0.00 -0.04 7.69 7.57 3minD1 ASN 130 H -0.03 0.04 -0.57 -0.55 8.53 7.42 3minD1 ASN 130 HA -0.00 0.10 0.33 -0.75 4.76 4.43 3minD1 ASN 130 HB2 0.10 0.15 0.09 -0.04 2.88 3.18 3minD1 ASN 130 HB3 0.04 0.05 -0.00 -0.04 2.79 2.83 3minD1 ASN 130 HD21 -0.00 -0.10 -0.02 -0.04 7.03 6.86 3minD1 ASN 130 HD22 -0.01 0.37 -0.06 -0.04 7.74 8.00 3minD1 MET 131 H 0.06 0.42 -0.09 -0.55 8.47 8.32 3minD1 MET 131 HA 0.25 -0.03 0.36 -0.75 4.52 4.35 3minD1 MET 131 HB2 0.17 -0.07 0.07 -0.04 2.15 2.28 3minD1 MET 131 HB3 -0.05 0.14 0.10 -0.04 2.03 2.18 3minD1 MET 131 HG2 -0.01 -0.04 -0.33 -0.04 2.63 2.20 3minD1 MET 131 HG3 -0.05 0.06 -0.19 -0.04 2.56 2.34 3minD1 MET 131 HE3 -0.35 0.03 -0.09 -0.04 2.10 1.64 3minD1 LYS 132 H -0.23 0.46 -0.11 -0.55 8.42 7.98 3minD1 LYS 132 HA -0.42 0.05 0.42 -0.75 4.32 3.62 3minD1 LYS 132 HB2 -0.60 -0.00 0.17 -0.04 1.87 1.39 3minD1 LYS 132 HB3 -2.20 0.05 -0.00 -0.04 1.79 -0.40 3minD1 LYS 132 HG2 -0.45 0.03 -0.07 -0.04 1.46 0.93 3minD1 LYS 132 HG3 -0.35 0.02 -0.10 -0.04 1.46 0.98 3minD1 LYS 132 HD2 -0.33 -0.10 -0.10 -0.04 1.69 1.13 3minD1 LYS 132 HD3 -0.40 0.08 -0.05 -0.04 1.68 1.27 3minD1 LYS 132 HE2 -0.20 -0.13 -0.15 -0.04 2.99 2.48 3minD1 LYS 132 HE3 -0.05 0.01 -0.07 -0.04 2.99 2.84 3minD1 ASP 133 H -0.26 0.59 0.08 -0.55 8.40 8.26 3minD1 ASP 133 HA 0.03 0.07 0.40 -0.75 4.63 4.38 3minD1 ASP 133 HB2 -0.03 0.04 0.10 -0.04 2.71 2.78 3minD1 ASP 133 HB3 0.02 -0.02 0.02 -0.04 2.70 2.68 3minD1 GLY 134 H 0.03 0.44 -0.38 -0.55 8.43 7.97 3minD1 GLY 134 HA2 0.11 -0.03 0.36 -0.51 4.01 3.94 3minD1 GLY 134 HA3 0.23 0.05 0.33 -0.51 4.01 4.12 3minD1 LEU 135 H 0.12 0.60 -0.04 -0.55 8.37 8.50 3minD1 LEU 135 HA 0.13 -0.02 0.32 -0.75 4.35 4.03 3minD1 LEU 135 HB2 -0.01 0.12 0.10 -0.04 1.64 1.81 3minD1 LEU 135 HB3 -0.03 0.03 -0.09 -0.04 1.64 1.50 3minD1 LEU 135 HG -0.16 -0.03 0.06 -0.04 1.64 1.46 3minD1 LEU 135 HD13 -0.09 -0.01 -0.08 -0.04 0.93 0.71 3minD1 LEU 135 HD23 -0.34 -0.01 -0.08 -0.04 0.89 0.42 3minD1 GLN 136 H 0.07 0.40 -0.23 -0.55 8.47 8.16 3minD1 GLN 136 HA 0.01 0.14 0.37 -0.75 4.36 4.12 3minD1 GLN 136 HB2 0.25 0.04 0.13 -0.04 2.15 2.53 3minD1 GLN 136 HB3 0.16 -0.01 0.16 -0.04 2.02 2.29 3minD1 GLN 136 HG2 0.06 -0.08 -0.17 -0.04 2.40 2.17 3minD1 GLN 136 HG3 0.05 0.14 0.13 -0.04 2.39 2.67 3minD1 GLN 136 HE21 -0.08 -0.06 -0.00 -0.04 6.97 6.79 3minD1 GLN 136 HE22 -0.03 0.06 0.04 -0.04 7.69 7.72 3minD1 ASN 137 H 0.08 0.62 -0.12 -0.55 8.53 8.57 3minD1 ASN 137 HA 0.03 -0.00 0.33 -0.75 4.76 4.36 3minD1 ASN 137 HB2 0.08 0.12 0.21 -0.04 2.88 3.25 3minD1 ASN 137 HB3 0.05 -0.09 -0.01 -0.04 2.79 2.70 3minD1 ASN 137 HD21 0.04 -0.10 -0.02 -0.04 7.03 6.90 3minD1 ASN 137 HD22 0.04 -0.05 -0.09 -0.04 7.74 7.61 3minD1 CYS 138 H 0.14 0.65 -0.12 -0.55 8.50 8.62 3minD1 CYS 138 HA 0.25 -0.05 0.35 -0.75 4.58 4.38 3minD1 CYS 138 HB2 0.27 -0.07 0.04 -0.04 2.97 3.17 3minD1 CYS 138 HB3 0.25 0.12 0.12 -0.04 2.97 3.42 3minD1 LYS 139 H 0.03 0.72 -0.07 -0.55 8.42 8.54 3minD1 LYS 139 HA 0.01 0.01 0.28 -0.75 4.32 3.86 3minD1 LYS 139 HB2 -0.31 0.02 0.09 -0.04 1.87 1.62 3minD1 LYS 139 HB3 -0.17 0.08 0.17 -0.04 1.79 1.84 3minD1 LYS 139 HG2 -0.21 -0.01 -0.12 -0.04 1.46 1.07 3minD1 LYS 139 HG3 -0.64 0.05 -0.01 -0.04 1.46 0.82 3minD1 LYS 139 HD2 -1.04 -0.04 -0.02 -0.04 1.69 0.55 3minD1 LYS 139 HD3 -0.32 0.03 0.01 -0.04 1.68 1.36 3minD1 LYS 139 HE2 -0.52 0.05 -0.02 -0.04 2.99 2.46 3minD1 LYS 139 HE3 -0.25 -0.07 0.00 -0.04 2.99 2.63 3minD1 ALA 140 H -0.02 0.57 -0.07 -0.55 8.40 8.33 3minD1 ALA 140 HA -0.03 0.03 0.41 -0.75 4.34 4.00 3minD1 ALA 140 HB3 -0.03 -0.01 0.11 -0.04 1.41 1.44 3minD1 THR 141 H -0.06 0.55 -0.08 -0.55 8.28 8.14 3minD1 THR 141 HA -0.18 0.03 0.47 -0.75 4.39 3.96 3minD1 THR 141 HB -0.41 0.01 0.13 -0.04 4.32 4.02 3minD1 THR 141 HG23 -0.63 -0.04 -0.05 -0.04 1.22 0.46 3minD1 TYR 142 H 0.03 0.70 0.10 -0.55 8.29 8.57 3minD1 TYR 142 HA 0.10 0.13 0.87 -0.75 4.56 4.90 3minD1 TYR 142 HB2 0.15 0.09 0.04 -0.04 3.06 3.30 3minD1 TYR 142 HB3 0.17 -0.05 0.02 -0.04 2.98 3.08 3minD1 TYR 142 HD2 0.08 0.02 0.01 -0.04 7.15 7.22 3minD1 TYR 142 HE2 0.05 -0.04 -0.04 -0.04 6.85 6.78 3minD1 LYS 143 H 0.11 0.28 -0.16 -0.55 8.42 8.10 3minD1 LYS 143 HA 0.10 0.25 0.39 -0.75 4.32 4.31 3minD1 LYS 143 HB2 0.15 0.00 -0.10 -0.04 1.87 1.87 3minD1 LYS 143 HB3 0.09 -0.08 0.12 -0.04 1.79 1.87 3minD1 LYS 143 HG2 0.04 0.25 -0.04 -0.04 1.46 1.66 3minD1 LYS 143 HG3 0.05 -0.01 -0.30 -0.04 1.46 1.16 3minD1 LYS 143 HD2 0.03 -0.08 -0.01 -0.04 1.69 1.59 3minD1 LYS 143 HD3 0.04 -0.08 0.01 -0.04 1.68 1.61 3minD1 LYS 143 HE2 -0.00 0.22 0.11 -0.04 2.99 3.28 3minD1 LYS 143 HE3 0.01 -0.13 0.03 -0.04 2.99 2.86 3minD1 PRO 144 HA -0.31 0.09 0.66 -0.51 4.44 4.37 3minD1 PRO 144 HB2 0.07 0.14 0.17 -0.04 2.28 2.63 3minD1 PRO 144 HB3 0.20 -0.06 -0.05 -0.04 2.02 2.07 3minD1 PRO 144 HG2 0.38 0.01 -0.20 -0.04 2.03 2.18 3minD1 PRO 144 HG3 0.27 -0.07 -0.13 -0.04 2.03 2.05 3minD1 PRO 144 HD2 0.16 0.13 0.12 -0.04 3.68 4.04 3minD1 PRO 144 HD3 0.31 0.01 -0.29 -0.04 3.65 3.64 3minD1 ASP 145 H -0.18 0.52 0.36 -0.55 8.40 8.54 3minD1 ASP 145 HA 0.10 0.12 0.79 -0.75 4.63 4.89 3minD1 ASP 145 HB2 -0.11 0.10 0.06 -0.04 2.71 2.72 3minD1 ASP 145 HB3 -0.08 -0.08 0.09 -0.04 2.70 2.60 3minD1 MET 146 H -0.07 0.33 0.15 -0.55 8.47 8.34 3minD1 MET 146 HA -0.62 0.27 0.70 -0.75 4.52 4.11 3minD1 MET 146 HB2 -0.17 0.01 -0.18 -0.04 2.15 1.77 3minD1 MET 146 HB3 -0.11 -0.05 -0.10 -0.04 2.03 1.74 3minD1 MET 146 HG2 -0.18 -0.07 -0.35 -0.04 2.63 1.99 3minD1 MET 146 HG3 -0.31 0.21 0.02 -0.04 2.56 2.44 3minD1 MET 146 HE3 -0.31 -0.02 -0.17 -0.04 2.10 1.56 3minD1 ILE 147 H -0.12 0.73 0.25 -0.55 8.25 8.55 3minD1 ILE 147 HA 0.10 0.22 0.85 -0.75 4.18 4.60 3minD1 ILE 147 HB 0.16 0.04 0.09 -0.04 1.89 2.13 3minD1 ILE 147 HG12 0.24 0.01 -0.07 -0.04 1.49 1.63 3minD1 ILE 147 HG13 0.48 0.02 -0.40 -0.04 1.21 1.27 3minD1 ILE 147 HG23 -0.08 -0.03 -0.24 -0.04 0.93 0.54 3minD1 ILE 147 HD13 0.11 -0.02 -0.09 -0.04 0.88 0.84 3minD1 ALA 148 H 0.03 0.52 0.15 -0.55 8.40 8.54 3minD1 ALA 148 HA -0.15 0.30 0.88 -0.75 4.34 4.62 3minD1 ALA 148 HB3 -0.11 -0.02 -0.08 -0.04 1.41 1.16 3minD1 VAL 149 H -0.07 0.79 0.29 -0.55 8.24 8.70 3minD1 VAL 149 HA 0.11 0.33 0.85 -0.75 4.13 4.67 3minD1 VAL 149 HB -0.01 0.01 0.13 -0.04 2.12 2.20 3minD1 VAL 149 HG13 0.05 -0.04 -0.09 -0.04 0.97 0.84 3minD1 VAL 149 HG23 -0.32 0.02 -0.19 -0.04 0.95 0.42 3minD1 SER 150 H 0.15 0.57 0.45 -0.55 8.46 9.07 3minD1 SER 150 HA 0.03 0.43 0.86 -0.75 4.49 5.05 3minD1 SER 150 HB2 0.04 -0.17 0.18 -0.04 3.95 3.95 3minD1 SER 150 HB3 0.02 0.07 -0.04 -0.04 3.93 3.94 3minD1 THR 151 H 0.06 0.21 0.26 -0.55 8.28 8.26 3minD1 THR 151 HA 0.14 0.32 1.11 -0.75 4.39 5.21 3minD1 THR 151 HB 0.10 0.04 0.06 -0.04 4.32 4.48 3minD1 THR 151 HG23 0.05 0.05 -0.14 -0.04 1.22 1.13 3minD1 THR 152 H 0.10 0.39 0.30 -0.55 8.28 8.52 3minD1 THR 152 HA 0.14 0.23 0.90 -0.75 4.39 4.91 3minD1 THR 152 HB 0.09 0.02 0.22 -0.04 4.32 4.60 3minD1 THR 152 HG23 0.11 0.10 -0.18 -0.04 1.22 1.21 3minD1 CYS 153 H 0.11 0.20 0.21 -0.55 8.50 8.47 3minD1 CYS 153 HA 0.16 0.06 0.43 -0.75 4.58 4.48 3minD1 CYS 153 HB2 0.25 0.14 0.08 -0.04 2.97 3.40 3minD1 CYS 153 HB3 0.20 -0.08 0.19 -0.04 2.97 3.23 3minD1 MET 154 H 0.07 0.01 -0.13 -0.55 8.47 7.87 3minD1 MET 154 HA 0.06 0.18 0.46 -0.75 4.52 4.46 3minD1 MET 154 HB2 0.02 0.03 0.10 -0.04 2.15 2.26 3minD1 MET 154 HB3 0.02 -0.20 0.11 -0.04 2.03 1.91 3minD1 MET 154 HG2 0.02 0.07 -0.22 -0.04 2.63 2.46 3minD1 MET 154 HG3 0.01 0.09 -0.05 -0.04 2.56 2.56 3minD1 MET 154 HE3 -0.00 0.02 -0.31 -0.04 2.10 1.77 3minD1 ALA 155 H 0.06 0.02 -0.09 -0.55 8.40 7.84 3minD1 ALA 155 HA 0.08 0.07 0.32 -0.75 4.34 4.06 3minD1 ALA 155 HB3 0.12 0.01 0.06 -0.04 1.41 1.56 3minD1 GLU 156 H 0.13 0.28 -0.17 -0.55 8.60 8.30 3minD1 GLU 156 HA 0.17 0.09 0.50 -0.75 4.29 4.30 3minD1 GLU 156 HB2 0.24 -0.04 0.15 -0.04 2.09 2.40 3minD1 GLU 156 HB3 0.27 0.07 -0.02 -0.04 1.99 2.27 3minD1 GLU 156 HG2 0.09 0.05 -0.16 -0.04 2.34 2.29 3minD1 GLU 156 HG3 -0.05 -0.12 -0.19 -0.04 2.34 1.93 3minD1 VAL 157 H 0.19 0.58 0.01 -0.55 8.24 8.47 3minD1 VAL 157 HA 0.07 0.04 0.36 -0.75 4.13 3.85 3minD1 VAL 157 HB 0.07 0.04 0.22 -0.04 2.12 2.41 3minD1 VAL 157 HG13 -0.02 0.01 -0.06 -0.04 0.97 0.86 3minD1 VAL 157 HG23 0.03 -0.02 0.08 -0.04 0.95 1.00 3minD1 ILE 158 H 0.07 0.41 -0.15 -0.55 8.25 8.02 3minD1 ILE 158 HA 0.02 0.17 0.56 -0.75 4.18 4.18 3minD1 ILE 158 HB 0.03 0.07 0.14 -0.04 1.89 2.09 3minD1 ILE 158 HG12 0.07 0.03 0.02 -0.04 1.49 1.57 3minD1 ILE 158 HG13 0.09 -0.07 -0.23 -0.04 1.21 0.95 3minD1 ILE 158 HG23 0.02 0.03 0.05 -0.04 0.93 0.98 3minD1 ILE 158 HD13 0.07 -0.05 -0.08 -0.04 0.88 0.77 3minD1 GLY 159 H 0.08 0.29 -0.58 -0.55 8.43 7.67 3minD1 GLY 159 HA2 0.05 0.05 0.27 -0.51 4.01 3.86 3minD1 GLY 159 HA3 0.03 0.05 0.23 -0.51 4.01 3.80 3minD1 ASP 160 H 0.05 0.29 -0.02 -0.55 8.40 8.17 3minD1 ASP 160 HA -0.19 0.07 0.40 -0.75 4.63 4.16 3minD1 ASP 160 HB2 0.06 0.01 0.07 -0.04 2.71 2.81 3minD1 ASP 160 HB3 -0.46 -0.03 -0.17 -0.04 2.70 2.01 3minD1 ASP 161 H -0.63 0.18 0.16 -0.55 8.40 7.57 3minD1 ASP 161 HA -0.14 0.15 0.62 -0.75 4.63 4.51 3minD1 ASP 161 HB2 -0.13 0.18 0.14 -0.04 2.71 2.86 3minD1 ASP 161 HB3 -0.24 -0.04 0.24 -0.04 2.70 2.62 3minD1 LEU 162 H -0.27 0.39 0.10 -0.55 8.37 8.05 3minD1 LEU 162 HA -0.51 0.01 0.23 -0.75 4.35 3.33 3minD1 LEU 162 HB2 -0.52 -0.03 0.04 -0.04 1.64 1.09 3minD1 LEU 162 HB3 -0.66 0.09 -0.12 -0.04 1.64 0.91 3minD1 LEU 162 HG -0.70 0.05 -0.03 -0.04 1.64 0.91 3minD1 LEU 162 HD13 -0.27 -0.00 -0.25 -0.04 0.93 0.37 3minD1 LEU 162 HD23 -0.36 -0.00 -0.09 -0.04 0.89 0.39 3minD1 ASN 163 H -0.50 0.09 -0.22 -0.55 8.53 7.37 3minD1 ASN 163 HA -0.80 0.14 0.28 -0.75 4.76 3.63 3minD1 ASN 163 HB2 -0.28 0.01 0.06 -0.04 2.88 2.63 3minD1 ASN 163 HB3 -0.14 -0.04 0.06 -0.04 2.79 2.62 3minD1 ASN 163 HD21 0.03 0.06 -0.06 -0.04 7.03 7.03 3minD1 ASN 163 HD22 -0.00 -0.04 -0.09 -0.04 7.74 7.57 3minD1 ALA 164 H -0.16 0.12 -0.20 -0.55 8.40 7.61 3minD1 ALA 164 HA 0.00 0.10 0.27 -0.75 4.34 3.96 3minD1 ALA 164 HB3 0.07 0.02 0.10 -0.04 1.41 1.56 3minD1 PHE 165 H 0.10 0.51 -0.11 -0.55 8.34 8.29 3minD1 PHE 165 HA -0.08 -0.01 0.31 -0.75 4.62 4.08 3minD1 PHE 165 HB2 -0.24 0.11 0.03 -0.04 3.15 3.02 3minD1 PHE 165 HB3 -0.17 -0.02 -0.05 -0.04 3.06 2.79 3minD1 PHE 165 HD2 -0.11 -0.00 -0.17 -0.04 7.28 6.96 3minD1 PHE 165 HE2 0.05 -0.08 -0.08 -0.04 7.38 7.23 3minD1 PHE 165 HZ 0.04 0.08 0.01 -0.04 7.32 7.40 3minD1 ILE 166 H -0.10 0.63 -0.10 -0.55 8.25 8.13 3minD1 ILE 166 HA -0.05 0.01 0.40 -0.75 4.18 3.79 3minD1 ILE 166 HB -0.17 0.07 0.12 -0.04 1.89 1.87 3minD1 ILE 166 HG12 -0.13 0.01 -0.03 -0.04 1.49 1.30 3minD1 ILE 166 HG13 -0.17 -0.13 -0.00 -0.04 1.21 0.86 3minD1 ILE 166 HG23 -0.00 0.04 -0.10 -0.04 0.93 0.83 3minD1 ILE 166 HD13 -0.21 0.01 -0.15 -0.04 0.88 0.50 3minD1 ASN 167 H -0.03 0.57 -0.12 -0.55 8.53 8.40 3minD1 ASN 167 HA 0.02 0.07 0.42 -0.75 4.76 4.51 3minD1 ASN 167 HB2 0.01 0.05 0.23 -0.04 2.88 3.13 3minD1 ASN 167 HB3 0.02 -0.06 0.07 -0.04 2.79 2.77 3minD1 ASN 167 HD21 0.02 -0.03 -0.03 -0.04 7.03 6.95 3minD1 ASN 167 HD22 0.01 -0.08 -0.06 -0.04 7.74 7.56 3minD1 ASN 168 H 0.02 0.66 -0.08 -0.55 8.53 8.59 3minD1 ASN 168 HA 0.03 0.01 0.39 -0.75 4.76 4.43 3minD1 ASN 168 HB2 -0.03 0.05 0.08 -0.04 2.88 2.94 3minD1 ASN 168 HB3 -0.01 -0.06 0.02 -0.04 2.79 2.70 3minD1 ASN 168 HD21 0.05 -0.04 -0.05 -0.04 7.03 6.95 3minD1 ASN 168 HD22 0.00 -0.09 -0.12 -0.04 7.74 7.50 3minD1 SER 169 H -0.00 0.47 -0.21 -0.55 8.46 8.17 3minD1 SER 169 HA 0.11 -0.03 0.52 -0.75 4.49 4.33 3minD1 SER 169 HB2 0.01 0.17 0.02 -0.04 3.95 4.11 3minD1 SER 169 HB3 0.01 -0.04 -0.01 -0.04 3.93 3.85 3minD1 LYS 170 H 0.05 0.49 -0.17 -0.55 8.42 8.23 3minD1 LYS 170 HA 0.07 0.30 0.52 -0.75 4.32 4.46 3minD1 LYS 170 HB2 0.04 0.09 0.23 -0.04 1.87 2.20 3minD1 LYS 170 HB3 0.05 -0.08 0.03 -0.04 1.79 1.74 3minD1 LYS 170 HG2 0.08 0.13 -0.26 -0.04 1.46 1.37 3minD1 LYS 170 HG3 0.06 -0.03 -0.05 -0.04 1.46 1.39 3minD1 LYS 170 HD2 0.06 -0.10 -0.05 -0.04 1.69 1.56 3minD1 LYS 170 HD3 0.06 0.00 0.07 -0.04 1.68 1.78 3minD1 LYS 170 HE2 0.12 0.12 -0.08 -0.04 2.99 3.12 3minD1 LYS 170 HE3 0.11 -0.10 -0.08 -0.04 2.99 2.87 3minD1 LYS 171 H 0.05 0.67 0.09 -0.55 8.42 8.67 3minD1 LYS 171 HA 0.03 0.00 0.33 -0.75 4.32 3.93 3minD1 LYS 171 HB2 0.04 0.02 0.22 -0.04 1.87 2.10 3minD1 LYS 171 HB3 0.03 -0.02 0.01 -0.04 1.79 1.77 3minD1 LYS 171 HG2 0.02 -0.06 0.01 -0.04 1.46 1.38 3minD1 LYS 171 HG3 0.02 -0.02 0.05 -0.04 1.46 1.47 3minD1 LYS 171 HD2 0.02 0.06 -0.11 -0.04 1.69 1.62 3minD1 LYS 171 HD3 0.02 -0.07 -0.01 -0.04 1.68 1.58 3minD1 LYS 171 HE2 0.02 -0.04 0.01 -0.04 2.99 2.94 3minD1 LYS 171 HE3 0.03 -0.08 0.04 -0.04 2.99 2.94 3minD1 GLU 172 H 0.10 0.63 -0.13 -0.55 8.60 8.65 3minD1 GLU 172 HA 0.03 0.03 0.35 -0.75 4.29 3.95 3minD1 GLU 172 HB2 0.24 0.34 0.20 -0.04 2.09 2.83 3minD1 GLU 172 HB3 0.40 -0.07 0.09 -0.04 1.99 2.36 3minD1 GLU 172 HG2 0.23 -0.09 0.03 -0.04 2.34 2.47 3minD1 GLU 172 HG3 0.08 0.00 0.07 -0.04 2.34 2.46 3minD1 GLY 173 H 0.04 0.53 -0.76 -0.55 8.43 7.70 3minD1 GLY 173 HA2 -0.03 0.04 0.25 -0.51 4.01 3.77 3minD1 GLY 173 HA3 -0.12 -0.01 0.28 -0.51 4.01 3.66 3minD1 PHE 174 H 0.27 0.29 -0.19 -0.55 8.34 8.15 3minD1 PHE 174 HA -0.03 0.03 0.43 -0.75 4.62 4.30 3minD1 PHE 174 HB2 -0.02 0.00 0.10 -0.04 3.15 3.19 3minD1 PHE 174 HB3 -0.02 0.00 0.03 -0.04 3.06 3.04 3minD1 PHE 174 HD2 -0.02 0.04 -0.07 -0.04 7.28 7.20 3minD1 PHE 174 HE2 -0.02 -0.03 -0.04 -0.04 7.38 7.24 3minD1 PHE 174 HZ -0.02 -0.05 -0.03 -0.04 7.32 7.18 3minD1 ILE 175 H 0.11 0.38 -0.15 -0.55 8.25 8.03 3minD1 ILE 175 HA -0.05 0.21 0.70 -0.75 4.18 4.29 3minD1 ILE 175 HB 0.02 0.10 -0.14 -0.04 1.89 1.83 3minD1 ILE 175 HG12 0.06 -0.11 -0.28 -0.04 1.49 1.11 3minD1 ILE 175 HG13 0.07 0.00 -0.28 -0.04 1.21 0.96 3minD1 ILE 175 HG23 -0.16 -0.01 -0.20 -0.04 0.93 0.52 3minD1 ILE 175 HD13 0.07 0.02 -0.15 -0.04 0.88 0.77 3minD1 PRO 176 HA 0.04 0.06 0.44 -0.51 4.44 4.47 3minD1 PRO 176 HB2 0.15 -0.04 -0.03 -0.04 2.28 2.32 3minD1 PRO 176 HB3 0.06 0.01 0.05 -0.04 2.02 2.10 3minD1 PRO 176 HG2 0.04 0.08 0.03 -0.04 2.03 2.13 3minD1 PRO 176 HG3 0.00 0.07 0.03 -0.04 2.03 2.09 3minD1 PRO 176 HD2 -0.07 0.11 0.13 -0.04 3.68 3.80 3minD1 PRO 176 HD3 -0.09 0.21 0.14 -0.04 3.65 3.87 3minD1 ASP 177 H 0.04 0.14 0.17 -0.55 8.40 8.21 3minD1 ASP 177 HA 0.06 0.08 0.34 -0.75 4.63 4.35 3minD1 ASP 177 HB2 0.03 -0.05 0.13 -0.04 2.71 2.78 3minD1 ASP 177 HB3 0.03 0.02 -0.04 -0.04 2.70 2.67 3minD1 GLU 178 H 0.08 -0.02 -0.40 -0.55 8.60 7.72 3minD1 GLU 178 HA 0.05 0.22 0.74 -0.75 4.29 4.55 3minD1 GLU 178 HB2 0.06 -0.03 -0.01 -0.04 2.09 2.06 3minD1 GLU 178 HB3 0.04 0.02 0.10 -0.04 1.99 2.11 3minD1 GLU 178 HG2 0.02 0.08 -0.13 -0.04 2.34 2.26 3minD1 GLU 178 HG3 0.03 -0.10 -0.15 -0.04 2.34 2.08 3minD1 PHE 179 H 0.21 0.54 -0.31 -0.55 8.34 8.23 3minD1 PHE 179 HA 0.03 0.11 0.52 -0.75 4.62 4.52 3minD1 PHE 179 HB2 0.02 -0.10 0.04 -0.04 3.15 3.07 3minD1 PHE 179 HB3 0.01 0.01 -0.03 -0.04 3.06 3.00 3minD1 PHE 179 HD2 -0.01 -0.09 -0.18 -0.04 7.28 6.96 3minD1 PHE 179 HE2 -0.01 -0.01 -0.13 -0.04 7.38 7.19 3minD1 PHE 179 HZ 0.00 -0.01 -0.54 -0.04 7.32 6.73 3minD1 PRO 180 HA -0.18 0.01 0.42 -0.51 4.44 4.18 3minD1 PRO 180 HB2 -0.34 -0.07 0.20 -0.04 2.28 2.03 3minD1 PRO 180 HB3 -0.16 -0.02 0.07 -0.04 2.02 1.86 3minD1 PRO 180 HG2 -0.14 0.02 0.14 -0.04 2.03 2.01 3minD1 PRO 180 HG3 -0.02 0.05 0.08 -0.04 2.03 2.10 3minD1 PRO 180 HD2 -1.25 0.34 0.33 -0.04 3.68 3.06 3minD1 PRO 180 HD3 -0.35 0.13 0.36 -0.04 3.65 3.74 3minD1 VAL 181 H -0.35 0.19 0.09 -0.55 8.24 7.62 3minD1 VAL 181 HA -0.24 0.47 0.89 -0.75 4.13 4.49 3minD1 VAL 181 HB -0.03 -0.06 0.15 -0.04 2.12 2.15 3minD1 VAL 181 HG13 -0.11 -0.03 -0.04 -0.04 0.97 0.75 3minD1 VAL 181 HG23 0.14 0.07 -0.26 -0.04 0.95 0.86 3minD1 PRO 182 HA -0.34 0.06 0.70 -0.51 4.44 4.34 3minD1 PRO 182 HB2 -0.38 -0.02 -0.16 -0.04 2.28 1.68 3minD1 PRO 182 HB3 -0.64 0.06 0.05 -0.04 2.02 1.45 3minD1 PRO 182 HG2 -0.34 -0.08 -0.01 -0.04 2.03 1.56 3minD1 PRO 182 HG3 -0.42 0.04 -0.05 -0.04 2.03 1.56 3minD1 PRO 182 HD2 -0.47 0.36 -0.11 -0.04 3.68 3.43 3minD1 PRO 182 HD3 -1.14 0.08 -0.11 -0.04 3.65 2.44 3minD1 PHE 183 H -0.50 0.28 0.21 -0.55 8.34 7.78 3minD1 PHE 183 HA -0.14 0.33 0.92 -0.75 4.62 4.97 3minD1 PHE 183 HB2 -0.16 -0.09 -0.01 -0.04 3.15 2.85 3minD1 PHE 183 HB3 -0.15 0.10 -0.22 -0.04 3.06 2.75 3minD1 PHE 183 HD2 -0.09 0.07 -0.18 -0.04 7.28 7.03 3minD1 PHE 183 HE2 0.02 0.03 -0.04 -0.04 7.38 7.35 3minD1 PHE 183 HZ -0.01 0.03 -0.02 -0.04 7.32 7.28 3minD1 ALA 184 H 0.06 0.58 0.27 -0.55 8.40 8.75 3minD1 ALA 184 HA -0.07 0.08 0.50 -0.75 4.34 4.10 3minD1 ALA 184 HB3 -0.07 0.03 -0.16 -0.04 1.41 1.16 3minD1 HIS 185 H 0.23 0.18 0.12 -0.55 8.41 8.39 3minD1 HIS 185 HA 0.05 0.07 0.70 -0.75 4.63 4.69 3minD1 HIS 185 HB2 0.03 0.04 0.13 -0.04 3.26 3.42 3minD1 HIS 185 HB3 0.01 -0.02 -0.03 -0.04 3.20 3.12 3minD1 HIS 185 HD2 0.16 0.02 -0.02 -0.04 6.97 7.09 3minD1 HIS 185 HE1 -0.10 0.34 0.09 -0.04 7.75 8.04 3minD1 THR 186 H 0.05 0.09 -0.02 -0.55 8.28 7.85 3minD1 THR 186 HA -0.00 0.25 0.78 -0.75 4.39 4.67 3minD1 THR 186 HB -0.00 -0.14 -0.06 -0.04 4.32 4.08 3minD1 THR 186 HG23 0.02 0.04 -0.31 -0.04 1.22 0.93 3minD1 PRO 187 HA -0.32 -0.05 0.58 -0.51 4.44 4.15 3minD1 PRO 187 HB2 -1.60 -0.02 -0.05 -0.04 2.28 0.57 3minD1 PRO 187 HB3 -0.55 0.07 0.03 -0.04 2.02 1.52 3minD1 PRO 187 HG2 -0.26 0.04 0.09 -0.04 2.03 1.86 3minD1 PRO 187 HG3 -0.18 0.13 -0.00 -0.04 2.03 1.94 3minD1 PRO 187 HD2 -0.06 0.21 0.03 -0.04 3.68 3.82 3minD1 PRO 187 HD3 -0.03 0.10 -0.20 -0.04 3.65 3.48 3minD1 SER 188 H -0.16 0.10 0.19 -0.55 8.46 8.04 3minD1 SER 188 HA -0.05 -0.12 0.42 -0.75 4.49 3.99 3minD1 SER 188 HB2 0.05 0.09 0.08 -0.04 3.95 4.14 3minD1 SER 188 HB3 0.05 -0.04 0.16 -0.04 3.93 4.07 3minD1 PHE 189 H -0.55 -0.00 -0.35 -0.55 8.34 6.88 3minD1 PHE 189 HA 0.01 0.18 0.56 -0.75 4.62 4.61 3minD1 PHE 189 HB2 0.01 0.09 0.13 -0.04 3.15 3.34 3minD1 PHE 189 HB3 0.01 -0.01 0.04 -0.04 3.06 3.07 3minD1 PHE 189 HD2 0.02 -0.00 -0.09 -0.04 7.28 7.17 3minD1 PHE 189 HE2 0.03 0.02 -0.01 -0.04 7.38 7.37 3minD1 PHE 189 HZ 0.03 0.06 -0.11 -0.04 7.32 7.26 3minD1 VAL 190 H -0.18 0.44 -0.51 -0.55 8.24 7.45 3minD1 VAL 190 HA 0.05 0.20 0.89 -0.75 4.13 4.51 3minD1 VAL 190 HB -0.13 0.00 0.11 -0.04 2.12 2.06 3minD1 VAL 190 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.86 3minD1 VAL 190 HG23 0.04 -0.01 -0.16 -0.04 0.95 0.78 3minD1 GLY 191 H 0.01 0.20 0.06 -0.55 8.43 8.15 3minD1 GLY 191 HA2 -0.02 0.07 0.35 -0.51 4.01 3.89 3minD1 GLY 191 HA3 -0.03 -0.04 0.37 -0.51 4.01 3.80 3minD1 SER 192 H -0.09 0.09 0.35 -0.55 8.46 8.27 3minD1 SER 192 HA -0.05 0.27 0.70 -0.75 4.49 4.66 3minD1 SER 192 HB2 -0.08 0.09 0.29 -0.04 3.95 4.20 3minD1 SER 192 HB3 -0.13 0.17 -0.21 -0.04 3.93 3.72 3minD1 HIS 193 H 0.11 0.63 0.00 -0.55 8.41 8.60 3minD1 HIS 193 HA -0.04 0.07 0.16 -0.75 4.63 4.06 3minD1 HIS 193 HB2 -0.15 0.03 -0.08 -0.04 3.26 3.01 3minD1 HIS 193 HB3 -0.09 0.06 -0.17 -0.04 3.20 2.96 3minD1 HIS 193 HD2 -2.30 0.06 -0.16 -0.04 6.97 4.51 3minD1 HIS 193 HE1 -0.12 0.10 0.09 -0.04 7.75 7.78 3minD1 VAL 194 H -0.90 0.11 -0.25 -0.55 8.24 6.65 3minD1 VAL 194 HA -0.33 0.09 0.45 -0.75 4.13 3.59 3minD1 VAL 194 HB -0.96 0.07 0.14 -0.04 2.12 1.32 3minD1 VAL 194 HG13 -0.91 -0.01 0.06 -0.04 0.97 0.08 3minD1 VAL 194 HG23 -0.34 0.01 0.09 -0.04 0.95 0.67 3minD1 THR 195 H -0.15 0.11 -0.03 -0.55 8.28 7.67 3minD1 THR 195 HA 0.07 0.05 0.48 -0.75 4.39 4.23 3minD1 THR 195 HB -0.02 0.19 0.19 -0.04 4.32 4.63 3minD1 THR 195 HG23 0.02 0.01 0.03 -0.04 1.22 1.24 3minD1 GLY 196 H 0.02 0.27 -0.18 -0.55 8.43 8.00 3minD1 GLY 196 HA2 0.06 0.03 0.34 -0.51 4.01 3.92 3minD1 GLY 196 HA3 0.08 0.26 0.35 -0.51 4.01 4.19 3minD1 TRP 197 H 0.35 0.38 -0.21 -0.55 7.97 7.95 3minD1 TRP 197 HA 0.18 0.11 0.12 -0.75 4.62 4.27 3minD1 TRP 197 HB2 0.32 -0.05 0.11 -0.04 3.23 3.57 3minD1 TRP 197 HB3 0.25 0.08 0.15 -0.04 3.23 3.68 3minD1 TRP 197 HD1 0.22 -0.01 0.01 -0.04 7.22 7.40 3minD1 TRP 197 HE1 0.05 0.10 -0.27 -0.04 10.20 10.05 3minD1 TRP 197 HE3 0.17 0.02 -0.44 -0.04 7.59 7.30 3minD1 TRP 197 HZ2 0.08 0.16 0.00 -0.04 7.44 7.64 3minD1 TRP 197 HZ3 -0.35 0.01 -0.04 -0.04 7.13 6.71 3minD1 TRP 197 HH2 -0.22 0.22 0.11 -0.04 7.19 7.26 3minD1 ASP 198 H 0.41 0.50 -0.02 -0.55 8.40 8.75 3minD1 ASP 198 HA 0.48 -0.00 0.39 -0.75 4.63 4.74 3minD1 ASP 198 HB2 0.29 0.35 0.25 -0.04 2.71 3.56 3minD1 ASP 198 HB3 0.18 0.12 0.25 -0.04 2.70 3.20 3minD1 ASN 199 H 0.13 0.61 -0.10 -0.55 8.53 8.62 3minD1 ASN 199 HA 0.03 -0.03 0.23 -0.75 4.76 4.24 3minD1 ASN 199 HB2 0.04 0.05 0.11 -0.04 2.88 3.03 3minD1 ASN 199 HB3 0.01 -0.01 -0.01 -0.04 2.79 2.75 3minD1 ASN 199 HD21 0.01 -0.07 0.00 -0.04 7.03 6.94 3minD1 ASN 199 HD22 0.02 -0.02 0.04 -0.04 7.74 7.74 3minD1 MET 200 H 0.03 0.45 -0.28 -0.55 8.47 8.13 3minD1 MET 200 HA -0.11 0.03 0.28 -0.75 4.52 3.96 3minD1 MET 200 HB2 -0.06 -0.05 0.10 -0.04 2.15 2.10 3minD1 MET 200 HB3 -0.18 0.08 0.13 -0.04 2.03 2.01 3minD1 MET 200 HG2 -0.14 0.12 -0.03 -0.04 2.63 2.54 3minD1 MET 200 HG3 -0.19 -0.01 -0.19 -0.04 2.56 2.13 3minD1 MET 200 HE3 -0.17 0.02 -0.28 -0.04 2.10 1.63 3minD1 PHE 201 H 0.04 0.59 -0.09 -0.55 8.34 8.32 3minD1 PHE 201 HA -0.18 0.06 0.32 -0.75 4.62 4.07 3minD1 PHE 201 HB2 -0.34 0.02 0.07 -0.04 3.15 2.86 3minD1 PHE 201 HB3 0.13 -0.03 0.10 -0.04 3.06 3.22 3minD1 PHE 201 HD2 -0.01 -0.03 -0.13 -0.04 7.28 7.07 3minD1 PHE 201 HE2 0.25 0.01 -0.21 -0.04 7.38 7.38 3minD1 PHE 201 HZ 0.33 0.03 -0.09 -0.04 7.32 7.55 3minD1 GLU 202 H 0.08 0.58 -0.03 -0.55 8.60 8.69 3minD1 GLU 202 HA -0.26 0.02 0.38 -0.75 4.29 3.67 3minD1 GLU 202 HB2 -0.07 -0.04 -0.13 -0.04 2.09 1.81 3minD1 GLU 202 HB3 -0.01 0.10 0.04 -0.04 1.99 2.08 3minD1 GLU 202 HG2 -0.08 -0.09 -0.07 -0.04 2.34 2.05 3minD1 GLU 202 HG3 -0.22 0.12 -0.28 -0.04 2.34 1.92 3minD1 GLY 203 H -0.22 0.49 -0.28 -0.55 8.43 7.87 3minD1 GLY 203 HA2 -0.38 -0.04 0.45 -0.51 4.01 3.53 3minD1 GLY 203 HA3 -0.33 0.20 0.36 -0.51 4.01 3.73 3minD1 ILE 204 H -0.35 0.58 -0.04 -0.55 8.25 7.89 3minD1 ILE 204 HA -0.25 -0.02 0.36 -0.75 4.18 3.52 3minD1 ILE 204 HB -0.56 0.06 0.07 -0.04 1.89 1.41 3minD1 ILE 204 HG12 -0.42 -0.03 -0.07 -0.04 1.49 0.93 3minD1 ILE 204 HG13 -0.35 0.11 0.01 -0.04 1.21 0.94 3minD1 ILE 204 HG23 -0.63 -0.01 -0.12 -0.04 0.93 0.13 3minD1 ILE 204 HD13 -0.59 -0.03 -0.18 -0.04 0.88 0.04 3minD1 ALA 205 H -0.48 0.63 -0.18 -0.55 8.40 7.82 3minD1 ALA 205 HA 0.07 0.05 0.37 -0.75 4.34 4.08 3minD1 ALA 205 HB3 -0.32 0.00 0.04 -0.04 1.41 1.09 3minD1 ARG 206 H -0.55 0.67 -0.04 -0.55 8.46 7.99 3minD1 ARG 206 HA -0.20 -0.04 0.41 -0.75 4.34 3.75 3minD1 ARG 206 HB2 -0.97 -0.02 0.15 -0.04 1.90 1.02 3minD1 ARG 206 HB3 -0.42 0.17 0.28 -0.04 1.80 1.78 3minD1 ARG 206 HG2 -0.17 0.01 -0.09 -0.04 1.67 1.38 3minD1 ARG 206 HG3 -0.09 -0.04 0.05 -0.04 1.67 1.54 3minD1 ARG 206 HD2 -0.32 0.02 0.01 -0.04 3.22 2.89 3minD1 ARG 206 HD3 -0.15 -0.05 -0.00 -0.04 3.22 2.98 3minD1 TYR 207 H -0.14 0.65 -0.05 -0.55 8.29 8.20 3minD1 TYR 207 HA -0.23 -0.05 0.27 -0.75 4.56 3.80 3minD1 TYR 207 HB2 -0.36 -0.04 0.14 -0.04 3.06 2.76 3minD1 TYR 207 HB3 -0.44 0.12 0.12 -0.04 2.98 2.74 3minD1 TYR 207 HD2 -1.17 0.00 -0.14 -0.04 7.15 5.80 3minD1 TYR 207 HE2 -0.45 0.04 -0.09 -0.04 6.85 6.31 3minD1 PHE 208 H 0.16 0.43 -0.31 -0.55 8.34 8.07 3minD1 PHE 208 HA -0.08 0.08 0.68 -0.75 4.62 4.56 3minD1 PHE 208 HB2 0.04 0.15 0.02 -0.04 3.15 3.33 3minD1 PHE 208 HB3 0.02 -0.03 -0.14 -0.04 3.06 2.86 3minD1 PHE 208 HD2 -0.03 0.15 0.03 -0.04 7.28 7.38 3minD1 PHE 208 HE2 -0.11 -0.02 -0.03 -0.04 7.38 7.18 3minD1 PHE 208 HZ -0.10 0.02 -0.01 -0.04 7.32 7.18 3minD1 THR 209 H 0.19 0.33 -0.10 -0.55 8.28 8.15 3minD1 THR 209 HA 0.12 0.25 1.26 -0.75 4.39 5.26 3minD1 THR 209 HB 0.29 -0.03 -0.02 -0.04 4.32 4.51 3minD1 THR 209 HG23 0.13 -0.01 -0.17 -0.04 1.22 1.14 3minD1 LEU 210 H 0.17 0.57 0.21 -0.55 8.37 8.77 3minD1 LEU 210 HA 0.19 0.05 0.18 -0.75 4.35 4.02 3minD1 LEU 210 HB2 0.18 -0.01 0.19 -0.04 1.64 1.97 3minD1 LEU 210 HB3 0.04 0.02 0.07 -0.04 1.64 1.73 3minD1 LEU 210 HG 0.06 0.01 -0.02 -0.04 1.64 1.65 3minD1 LEU 210 HD13 0.21 -0.01 0.04 -0.04 0.93 1.14 3minD1 LEU 210 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.84 3minD1 LYS 211 H 0.00 0.10 -0.37 -0.55 8.42 7.61 3minD1 LYS 211 HA 0.00 0.14 0.73 -0.75 4.32 4.44 3minD1 LYS 211 HB2 -0.05 0.03 0.04 -0.04 1.87 1.86 3minD1 LYS 211 HB3 -0.03 -0.01 0.02 -0.04 1.79 1.73 3minD1 LYS 211 HG2 -0.08 0.02 -0.04 -0.04 1.46 1.32 3minD1 LYS 211 HG3 -0.08 0.01 -0.02 -0.04 1.46 1.34 3minD1 LYS 211 HD2 -0.02 -0.00 -0.02 -0.04 1.69 1.60 3minD1 LYS 211 HD3 -0.01 0.04 -0.28 -0.04 1.68 1.39 3minD1 LYS 211 HE2 -0.04 0.00 -0.03 -0.04 2.99 2.88 3minD1 LYS 211 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.86 3minD1 SER 212 H 0.01 0.15 -0.07 -0.55 8.46 8.00 3minD1 SER 212 HA -0.01 0.01 0.30 -0.75 4.49 4.04 3minD1 SER 212 HB2 -0.00 0.13 0.08 -0.04 3.95 4.13 3minD1 SER 212 HB3 -0.01 -0.05 0.14 -0.04 3.93 3.96 3minD1 MET 213 H 0.02 0.23 -0.64 -0.55 8.47 7.54 3minD1 MET 213 HA -0.00 0.04 0.03 -0.75 4.52 3.84 3minD1 MET 213 HB2 0.02 0.01 0.03 -0.04 2.15 2.16 3minD1 MET 213 HB3 0.02 0.03 0.04 -0.04 2.03 2.08 3minD1 MET 213 HG2 0.08 0.08 -0.13 -0.04 2.63 2.61 3minD1 MET 213 HG3 0.06 0.02 -0.04 -0.04 2.56 2.56 3minD1 MET 213 HE3 0.06 0.05 -0.00 -0.04 2.10 2.17 3minD1 ASP 214 H -0.00 0.13 -0.36 -0.55 8.40 7.62 3minD1 ASP 214 HA -0.00 0.07 0.35 -0.75 4.63 4.30 3minD1 ASP 214 HB2 -0.00 0.01 0.06 -0.04 2.71 2.73 3minD1 ASP 214 HB3 -0.00 -0.02 0.02 -0.04 2.70 2.65 3minD1 ASP 215 H -0.01 0.38 -0.09 -0.55 8.40 8.13 3minD1 ASP 215 HA -0.01 0.18 0.82 -0.75 4.63 4.86 3minD1 ASP 215 HB2 -0.02 -0.04 0.16 -0.04 2.71 2.78 3minD1 ASP 215 HB3 -0.01 -0.06 0.01 -0.04 2.70 2.60 3minD1 LYS 216 H -0.02 0.43 -0.40 -0.55 8.42 7.88 3minD1 LYS 216 HA -0.04 0.05 0.58 -0.75 4.32 4.15 3minD1 LYS 216 HB2 -0.03 0.14 0.06 -0.04 1.87 1.99 3minD1 LYS 216 HB3 -0.08 -0.02 -0.21 -0.04 1.79 1.44 3minD1 LYS 216 HG2 -0.04 -0.00 -0.19 -0.04 1.46 1.19 3minD1 LYS 216 HG3 -0.10 -0.01 -0.13 -0.04 1.46 1.18 3minD1 LYS 216 HD2 -0.12 -0.04 -0.11 -0.04 1.69 1.38 3minD1 LYS 216 HD3 -0.06 -0.02 -0.38 -0.04 1.68 1.17 3minD1 LYS 216 HE2 -0.04 0.05 -0.20 -0.04 2.99 2.76 3minD1 LYS 216 HE3 -0.10 0.06 -0.06 -0.04 2.99 2.86 3minD1 VAL 217 H -0.03 0.16 0.11 -0.55 8.24 7.93 3minD1 VAL 217 HA -0.00 0.18 0.86 -0.75 4.13 4.42 3minD1 VAL 217 HB -0.01 -0.10 0.16 -0.04 2.12 2.12 3minD1 VAL 217 HG13 -0.00 0.03 -0.10 -0.04 0.97 0.85 3minD1 VAL 217 HG23 -0.01 0.03 -0.12 -0.04 0.95 0.80 3minD1 VAL 218 H 0.03 0.17 0.05 -0.55 8.24 7.94 3minD1 VAL 218 HA 0.10 0.30 0.44 -0.75 4.13 4.22 3minD1 VAL 218 HB 0.04 -0.14 0.23 -0.04 2.12 2.21 3minD1 VAL 218 HG13 0.03 0.01 0.02 -0.04 0.97 0.99 3minD1 VAL 218 HG23 0.16 0.04 0.09 -0.04 0.95 1.20 3minD1 GLY 219 H -0.00 0.33 -0.24 -0.55 8.43 7.97 3minD1 GLY 219 HA2 -0.04 -0.14 0.12 -0.51 4.01 3.44 3minD1 GLY 219 HA3 -0.02 0.17 0.76 -0.51 4.01 4.41 3minD1 SER 220 H -0.02 0.57 -0.00 -0.55 8.46 8.46 3minD1 SER 220 HA -0.02 0.03 0.13 -0.75 4.49 3.88 3minD1 SER 220 HB2 -0.02 -0.05 0.06 -0.04 3.95 3.90 3minD1 SER 220 HB3 -0.02 -0.04 0.10 -0.04 3.93 3.93 3minD1 ASN 221 H -0.03 0.52 -0.11 -0.55 8.53 8.37 3minD1 ASN 221 HA -0.03 0.17 0.82 -0.75 4.76 4.97 3minD1 ASN 221 HB2 -0.04 -0.04 0.05 -0.04 2.88 2.81 3minD1 ASN 221 HB3 -0.04 -0.01 -0.02 -0.04 2.79 2.68 3minD1 ASN 221 HD21 -0.05 -0.03 -0.32 -0.04 7.03 6.59 3minD1 ASN 221 HD22 -0.06 -0.02 -0.19 -0.04 7.74 7.44 3minD1 LYS 222 H -0.02 0.56 -0.20 -0.55 8.42 8.20 3minD1 LYS 222 HA -0.02 0.01 0.37 -0.75 4.32 3.93 3minD1 LYS 222 HB2 -0.01 -0.01 0.22 -0.04 1.87 2.03 3minD1 LYS 222 HB3 -0.02 0.08 0.09 -0.04 1.79 1.90 3minD1 LYS 222 HG2 -0.02 0.01 -0.47 -0.04 1.46 0.94 3minD1 LYS 222 HG3 -0.01 0.01 -0.01 -0.04 1.46 1.40 3minD1 LYS 222 HD2 -0.01 -0.06 -0.01 -0.04 1.69 1.56 3minD1 LYS 222 HD3 -0.01 0.00 0.04 -0.04 1.68 1.68 3minD1 LYS 222 HE2 -0.01 0.05 0.01 -0.04 2.99 3.00 3minD1 LYS 222 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.95 3minD1 LYS 223 H -0.02 0.01 -0.11 -0.55 8.42 7.76 3minD1 LYS 223 HA 0.01 0.31 0.75 -0.75 4.32 4.64 3minD1 LYS 223 HB2 -0.00 -0.09 -0.26 -0.04 1.87 1.48 3minD1 LYS 223 HB3 0.01 -0.07 -0.33 -0.04 1.79 1.36 3minD1 LYS 223 HG2 -0.03 -0.00 -0.24 -0.04 1.46 1.14 3minD1 LYS 223 HG3 -0.03 0.24 -0.38 -0.04 1.46 1.26 3minD1 LYS 223 HD2 -0.04 -0.05 -0.23 -0.04 1.69 1.33 3minD1 LYS 223 HD3 -0.07 0.02 -0.28 -0.04 1.68 1.31 3minD1 LYS 223 HE2 -0.06 0.05 -0.07 -0.04 2.99 2.88 3minD1 LYS 223 HE3 -0.05 0.01 -0.09 -0.04 2.99 2.82 3minD1 ILE 224 H 0.08 0.56 0.32 -0.55 8.25 8.66 3minD1 ILE 224 HA 0.02 0.17 0.94 -0.75 4.18 4.56 3minD1 ILE 224 HB 0.06 -0.02 0.07 -0.04 1.89 1.96 3minD1 ILE 224 HG12 -0.02 -0.00 -0.11 -0.04 1.49 1.31 3minD1 ILE 224 HG13 0.00 0.04 -0.27 -0.04 1.21 0.94 3minD1 ILE 224 HG23 0.01 0.01 -0.18 -0.04 0.93 0.73 3minD1 ILE 224 HD13 -0.05 -0.01 -0.06 -0.04 0.88 0.72 3minD1 ASN 225 H 0.12 0.63 0.35 -0.55 8.53 9.09 3minD1 ASN 225 HA 0.16 0.13 0.84 -0.75 4.76 5.15 3minD1 ASN 225 HB2 0.29 -0.07 0.18 -0.04 2.88 3.24 3minD1 ASN 225 HB3 0.30 -0.03 -0.02 -0.04 2.79 3.00 3minD1 ASN 225 HD21 0.10 0.48 0.04 -0.04 7.03 7.60 3minD1 ASN 225 HD22 0.45 -0.09 -0.12 -0.04 7.74 7.94 3minD1 ILE 226 H 0.19 0.72 0.39 -0.55 8.25 9.00 3minD1 ILE 226 HA 0.13 0.23 0.96 -0.75 4.18 4.74 3minD1 ILE 226 HB 0.16 -0.07 0.10 -0.04 1.89 2.04 3minD1 ILE 226 HG12 0.19 0.05 -0.29 -0.04 1.49 1.40 3minD1 ILE 226 HG13 0.09 -0.03 -0.17 -0.04 1.21 1.06 3minD1 ILE 226 HG23 0.10 -0.02 -0.19 -0.04 0.93 0.78 3minD1 ILE 226 HD13 0.13 0.05 -0.25 -0.04 0.88 0.77 3minD1 VAL 227 H 0.05 0.63 0.30 -0.55 8.24 8.67 3minD1 VAL 227 HA -0.01 0.34 0.95 -0.75 4.13 4.67 3minD1 VAL 227 HB -0.08 -0.09 0.18 -0.04 2.12 2.08 3minD1 VAL 227 HG13 -0.44 -0.02 -0.06 -0.04 0.97 0.41 3minD1 VAL 227 HG23 0.00 0.03 -0.13 -0.04 0.95 0.81 3minD1 PRO 228 HA -0.10 0.01 0.41 -0.51 4.44 4.24 3minD1 PRO 228 HB2 0.06 0.01 -0.05 -0.04 2.28 2.25 3minD1 PRO 228 HB3 0.15 -0.02 0.01 -0.04 2.02 2.11 3minD1 PRO 228 HG2 0.31 0.02 0.12 -0.04 2.03 2.44 3minD1 PRO 228 HG3 0.37 0.27 0.10 -0.04 2.03 2.73 3minD1 PRO 228 HD2 0.22 0.33 0.35 -0.04 3.68 4.54 3minD1 PRO 228 HD3 0.14 0.16 0.09 -0.04 3.65 4.00 3minD1 GLY 229 H -0.89 0.13 -0.10 -0.55 8.43 7.02 3minD1 GLY 229 HA2 -1.52 0.01 0.24 -0.51 4.01 2.23 3minD1 GLY 229 HA3 -0.65 0.07 0.51 -0.51 4.01 3.42 3minD1 PHE 230 H 0.12 0.04 0.08 -0.55 8.34 8.03 3minD1 PHE 230 HA -0.46 0.10 0.25 -0.75 4.62 3.76 3minD1 PHE 230 HB2 -0.24 -0.02 0.10 -0.04 3.15 2.95 3minD1 PHE 230 HB3 -0.28 -0.08 0.16 -0.04 3.06 2.83 3minD1 PHE 230 HD2 0.11 -0.01 -0.15 -0.04 7.28 7.19 3minD1 PHE 230 HE2 -0.22 0.00 -0.23 -0.04 7.38 6.89 3minD1 PHE 230 HZ -0.23 0.03 -0.15 -0.04 7.32 6.93 3minD1 GLU 231 H -0.17 0.29 0.13 -0.55 8.60 8.30 3minD1 GLU 231 HA -0.12 -0.00 0.79 -0.75 4.29 4.21 3minD1 GLU 231 HB2 -0.25 0.14 -0.42 -0.04 2.09 1.52 3minD1 GLU 231 HB3 -0.14 0.09 0.02 -0.04 1.99 1.91 3minD1 GLU 231 HG2 -1.03 0.02 -0.10 -0.04 2.34 1.18 3minD1 GLU 231 HG3 -0.86 0.01 -0.19 -0.04 2.34 1.26 3minD1 THR 232 H -0.13 0.10 0.02 -0.55 8.28 7.72 3minD1 THR 232 HA 0.24 0.32 0.88 -0.75 4.39 5.07 3minD1 THR 232 HB -0.43 0.07 0.14 -0.04 4.32 4.06 3minD1 THR 232 HG23 -0.88 -0.01 -0.21 -0.04 1.22 0.07 3minD1 TYR 233 H 0.03 0.10 -0.11 -0.55 8.29 7.76 3minD1 TYR 233 HA 0.17 0.41 0.96 -0.75 4.56 5.34 3minD1 TYR 233 HB2 -0.06 -0.18 0.11 -0.04 3.06 2.89 3minD1 TYR 233 HB3 0.00 0.24 -0.02 -0.04 2.98 3.16 3minD1 TYR 233 HD2 0.01 0.01 -0.07 -0.04 7.15 7.06 3minD1 TYR 233 HE2 -0.06 0.04 -0.08 -0.04 6.85 6.72 3minD1 LEU 234 H 0.33 0.86 0.26 -0.55 8.37 9.27 3minD1 LEU 234 HA 0.42 -0.00 0.39 -0.75 4.35 4.39 3minD1 LEU 234 HB2 0.17 0.06 0.15 -0.04 1.64 1.99 3minD1 LEU 234 HB3 0.18 -0.03 0.04 -0.04 1.64 1.80 3minD1 LEU 234 HG 0.44 0.10 0.00 -0.04 1.64 2.15 3minD1 LEU 234 HD13 0.19 0.05 -0.02 -0.04 0.93 1.11 3minD1 LEU 234 HD23 0.16 0.00 -0.08 -0.04 0.89 0.92 3minD1 GLY 235 H 0.15 0.43 -0.25 -0.55 8.43 8.21 3minD1 GLY 235 HA2 0.05 0.05 0.28 -0.51 4.01 3.88 3minD1 GLY 235 HA3 0.02 0.15 0.01 -0.51 4.01 3.67 3minD1 ASN 236 H -0.00 0.35 -0.43 -0.55 8.53 7.91 3minD1 ASN 236 HA -0.11 -0.03 0.41 -0.75 4.76 4.27 3minD1 ASN 236 HB2 -0.27 0.26 0.14 -0.04 2.88 2.97 3minD1 ASN 236 HB3 -0.25 0.04 -0.01 -0.04 2.79 2.53 3minD1 ASN 236 HD21 -0.01 -0.05 -0.02 -0.04 7.03 6.91 3minD1 ASN 236 HD22 0.01 0.06 -0.01 -0.04 7.74 7.76 3minD1 PHE 237 H -0.20 0.33 -0.07 -0.55 8.34 7.84 3minD1 PHE 237 HA -0.01 0.05 0.38 -0.75 4.62 4.28 3minD1 PHE 237 HB2 0.02 0.14 0.13 -0.04 3.15 3.40 3minD1 PHE 237 HB3 0.01 -0.03 0.03 -0.04 3.06 3.03 3minD1 PHE 237 HD2 0.02 0.03 0.04 -0.04 7.28 7.32 3minD1 PHE 237 HE2 0.01 0.08 -0.09 -0.04 7.38 7.34 3minD1 PHE 237 HZ -0.02 0.07 0.02 -0.04 7.32 7.36 3minD1 ARG 238 H 0.15 0.46 -0.24 -0.55 8.46 8.28 3minD1 ARG 238 HA 0.08 0.02 0.32 -0.75 4.34 4.01 3minD1 ARG 238 HB2 0.09 0.21 0.12 -0.04 1.90 2.28 3minD1 ARG 238 HB3 0.04 0.00 -0.02 -0.04 1.80 1.78 3minD1 ARG 238 HG2 0.05 0.01 -0.03 -0.04 1.67 1.65 3minD1 ARG 238 HG3 0.06 -0.05 0.02 -0.04 1.67 1.66 3minD1 ARG 238 HD2 0.06 0.00 -0.05 -0.04 3.22 3.19 3minD1 ARG 238 HD3 0.12 -0.01 -0.01 -0.04 3.22 3.27 3minD1 VAL 239 H -0.02 0.59 -0.07 -0.55 8.24 8.19 3minD1 VAL 239 HA -0.02 0.03 0.32 -0.75 4.13 3.71 3minD1 VAL 239 HB -0.05 0.09 0.09 -0.04 2.12 2.21 3minD1 VAL 239 HG13 -0.12 0.04 -0.03 -0.04 0.97 0.82 3minD1 VAL 239 HG23 -0.06 -0.03 0.00 -0.04 0.95 0.82 3minD1 ILE 240 H -0.06 0.46 -0.19 -0.55 8.25 7.91 3minD1 ILE 240 HA -0.09 -0.01 0.37 -0.75 4.18 3.69 3minD1 ILE 240 HB -0.03 0.14 0.14 -0.04 1.89 2.10 3minD1 ILE 240 HG12 -0.14 0.23 0.12 -0.04 1.49 1.67 3minD1 ILE 240 HG13 -0.13 -0.03 -0.01 -0.04 1.21 1.00 3minD1 ILE 240 HG23 -0.03 -0.01 -0.11 -0.04 0.93 0.74 3minD1 ILE 240 HD13 -0.35 -0.03 -0.03 -0.04 0.88 0.43 3minD1 LYS 241 H -0.03 0.45 -0.17 -0.55 8.42 8.12 3minD1 LYS 241 HA -0.44 0.03 0.31 -0.75 4.32 3.46 3minD1 LYS 241 HB2 0.04 0.11 0.13 -0.04 1.87 2.12 3minD1 LYS 241 HB3 0.11 -0.01 -0.01 -0.04 1.79 1.84 3minD1 LYS 241 HG2 0.08 -0.05 0.00 -0.04 1.46 1.45 3minD1 LYS 241 HG3 0.08 0.19 0.08 -0.04 1.46 1.77 3minD1 LYS 241 HD2 0.23 0.02 -0.01 -0.04 1.69 1.88 3minD1 LYS 241 HD3 0.21 -0.05 -0.01 -0.04 1.68 1.79 3minD1 LYS 241 HE2 0.11 -0.02 -0.14 -0.04 2.99 2.89 3minD1 LYS 241 HE3 0.09 0.03 -0.06 -0.04 2.99 3.01 3minD1 ARG 242 H -0.02 0.54 -0.13 -0.55 8.46 8.30 3minD1 ARG 242 HA 0.02 0.02 0.42 -0.75 4.34 4.04 3minD1 ARG 242 HB2 0.01 0.17 0.15 -0.04 1.90 2.19 3minD1 ARG 242 HB3 -0.01 0.04 0.15 -0.04 1.80 1.95 3minD1 ARG 242 HG2 0.02 -0.03 -0.03 -0.04 1.67 1.59 3minD1 ARG 242 HG3 0.02 0.01 0.01 -0.04 1.67 1.66 3minD1 ARG 242 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.15 3minD1 ARG 242 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.14 3minD1 MET 243 H -0.03 0.61 -0.09 -0.55 8.47 8.40 3minD1 MET 243 HA 0.01 -0.02 0.34 -0.75 4.52 4.10 3minD1 MET 243 HB2 0.00 0.11 0.14 -0.04 2.15 2.37 3minD1 MET 243 HB3 0.04 -0.02 -0.01 -0.04 2.03 1.99 3minD1 MET 243 HG2 0.02 -0.06 0.02 -0.04 2.63 2.57 3minD1 MET 243 HG3 -0.03 0.14 0.08 -0.04 2.56 2.71 3minD1 MET 243 HE3 -0.15 0.03 -0.13 -0.04 2.10 1.81 3minD1 LEU 244 H -0.11 0.55 -0.09 -0.55 8.37 8.17 3minD1 LEU 244 HA -0.03 0.03 0.36 -0.75 4.35 3.96 3minD1 LEU 244 HB2 -0.56 0.05 0.11 -0.04 1.64 1.20 3minD1 LEU 244 HB3 -0.17 0.08 -0.05 -0.04 1.64 1.47 3minD1 LEU 244 HG -0.07 0.09 0.03 -0.04 1.64 1.65 3minD1 LEU 244 HD13 -0.28 -0.02 -0.15 -0.04 0.93 0.43 3minD1 LEU 244 HD23 -0.03 -0.01 -0.08 -0.04 0.89 0.72 3minD1 SER 245 H -0.03 0.60 -0.10 -0.55 8.46 8.38 3minD1 SER 245 HA 0.13 0.09 0.42 -0.75 4.49 4.38 3minD1 SER 245 HB2 0.06 0.07 0.19 -0.04 3.95 4.23 3minD1 SER 245 HB3 0.08 -0.06 0.04 -0.04 3.93 3.95 3minD1 GLU 246 H 0.02 0.59 -0.03 -0.55 8.60 8.64 3minD1 GLU 246 HA 0.03 0.05 0.42 -0.75 4.29 4.04 3minD1 GLU 246 HB2 0.03 -0.11 0.13 -0.04 2.09 2.09 3minD1 GLU 246 HB3 0.03 -0.01 0.12 -0.04 1.99 2.08 3minD1 GLU 246 HG2 0.02 0.17 0.15 -0.04 2.34 2.65 3minD1 GLU 246 HG3 0.03 -0.02 -0.10 -0.04 2.34 2.21 3minD1 MET 247 H 0.02 0.33 -0.51 -0.55 8.47 7.77 3minD1 MET 247 HA 0.02 0.05 0.76 -0.75 4.52 4.59 3minD1 MET 247 HB2 0.02 0.01 0.12 -0.04 2.15 2.26 3minD1 MET 247 HB3 0.01 0.07 0.09 -0.04 2.03 2.17 3minD1 MET 247 HG2 0.00 0.03 -0.06 -0.04 2.63 2.56 3minD1 MET 247 HG3 0.01 0.08 0.14 -0.04 2.56 2.76 3minD1 MET 247 HE3 -0.03 0.01 -0.17 -0.04 2.10 1.86 3minD1 GLY 248 H 0.04 0.42 -0.23 -0.55 8.43 8.12 3minD1 GLY 248 HA2 0.04 0.00 0.32 -0.51 4.01 3.86 3minD1 GLY 248 HA3 0.03 0.01 0.45 -0.51 4.01 3.98 3minD1 VAL 249 H 0.06 0.47 -0.04 -0.55 8.24 8.18 3minD1 VAL 249 HA 0.04 0.15 0.66 -0.75 4.13 4.23 3minD1 VAL 249 HB 0.04 -0.08 0.06 -0.04 2.12 2.10 3minD1 VAL 249 HG13 0.04 -0.00 -0.16 -0.04 0.97 0.81 3minD1 VAL 249 HG23 -0.00 0.00 -0.18 -0.04 0.95 0.73 3minD1 GLY 250 H 0.05 0.27 0.23 -0.55 8.43 8.43 3minD1 GLY 250 HA2 0.05 0.04 0.66 -0.51 4.01 4.25 3minD1 GLY 250 HA3 0.02 0.15 0.39 -0.51 4.01 4.06 3minD1 TYR 251 H -0.23 0.27 0.24 -0.55 8.29 8.01 3minD1 TYR 251 HA 0.02 0.14 0.91 -0.75 4.56 4.88 3minD1 TYR 251 HB2 0.05 -0.00 -0.03 -0.04 3.06 3.04 3minD1 TYR 251 HB3 0.03 0.07 -0.45 -0.04 2.98 2.58 3minD1 TYR 251 HD2 0.04 0.17 -0.24 -0.04 7.15 7.07 3minD1 TYR 251 HE2 0.03 -0.02 -0.04 -0.04 6.85 6.78 3minD1 SER 252 H 0.19 0.54 0.21 -0.55 8.46 8.86 3minD1 SER 252 HA -0.07 0.10 0.72 -0.75 4.49 4.49 3minD1 SER 252 HB2 0.01 0.03 -0.24 -0.04 3.95 3.71 3minD1 SER 252 HB3 0.08 -0.05 0.01 -0.04 3.93 3.94 3minD1 LEU 253 H 0.14 0.17 0.06 -0.55 8.37 8.19 3minD1 LEU 253 HA 0.19 0.19 0.82 -0.75 4.35 4.79 3minD1 LEU 253 HB2 0.29 -0.00 0.06 -0.04 1.64 1.94 3minD1 LEU 253 HB3 0.13 -0.05 0.13 -0.04 1.64 1.81 3minD1 LEU 253 HG 0.10 0.10 -0.25 -0.04 1.64 1.55 3minD1 LEU 253 HD13 0.17 0.04 -0.02 -0.04 0.93 1.08 3minD1 LEU 253 HD23 0.18 -0.03 0.01 -0.04 0.89 1.01 3minD1 LEU 254 H 0.17 0.71 0.28 -0.55 8.37 8.99 3minD1 LEU 254 HA 0.11 0.00 0.72 -0.75 4.35 4.42 3minD1 LEU 254 HB2 0.40 -0.02 0.13 -0.04 1.64 2.11 3minD1 LEU 254 HB3 0.65 -0.00 -0.05 -0.04 1.64 2.19 3minD1 LEU 254 HG 0.25 0.09 -0.15 -0.04 1.64 1.80 3minD1 LEU 254 HD13 0.51 0.01 -0.11 -0.04 0.93 1.29 3minD1 LEU 254 HD23 0.17 0.02 -0.32 -0.04 0.89 0.72 3minD1 SER 255 H -0.35 0.12 0.08 -0.55 8.46 7.77 3minD1 SER 255 HA -1.02 0.10 0.24 -0.75 4.49 3.06 3minD1 SER 255 HB2 0.14 -0.03 0.11 -0.04 3.95 4.12 3minD1 SER 255 HB3 0.35 -0.01 0.43 -0.04 3.93 4.67 3minD1 ASP 256 H -0.36 0.56 0.28 -0.55 8.40 8.34 3minD1 ASP 256 HA -0.38 0.16 0.79 -0.75 4.63 4.44 3minD1 ASP 256 HB2 -0.08 0.10 -0.14 -0.04 2.71 2.54 3minD1 ASP 256 HB3 -0.16 -0.05 0.20 -0.04 2.70 2.65 3minD1 PRO 257 HA -0.24 0.26 0.74 -0.51 4.44 4.69 3minD1 PRO 257 HB2 -0.31 0.03 -0.00 -0.04 2.28 1.95 3minD1 PRO 257 HB3 -0.22 0.10 -0.21 -0.04 2.02 1.65 3minD1 PRO 257 HG2 -0.70 0.01 -0.07 -0.04 2.03 1.22 3minD1 PRO 257 HG3 -0.19 0.07 -0.03 -0.04 2.03 1.84 3minD1 PRO 257 HD2 -1.26 0.10 0.10 -0.04 3.68 2.57 3minD1 PRO 257 HD3 -0.28 0.14 -0.20 -0.04 3.65 3.27 3minD1 GLU 258 H -0.46 0.08 -0.28 -0.55 8.60 7.39 3minD1 GLU 258 HA -0.14 0.11 0.07 -0.75 4.29 3.56 3minD1 GLU 258 HB2 0.04 0.07 0.07 -0.04 2.09 2.23 3minD1 GLU 258 HB3 -0.17 -0.06 0.07 -0.04 1.99 1.79 3minD1 GLU 258 HG2 0.02 -0.03 -0.07 -0.04 2.34 2.22 3minD1 GLU 258 HG3 -0.10 -0.05 -0.05 -0.04 2.34 2.09 3minD1 GLU 259 H -0.12 0.05 -0.36 -0.55 8.60 7.63 3minD1 GLU 259 HA -0.03 0.20 0.56 -0.75 4.29 4.26 3minD1 GLU 259 HB2 -0.06 0.06 -0.23 -0.04 2.09 1.82 3minD1 GLU 259 HB3 -0.03 0.02 -0.17 -0.04 1.99 1.76 3minD1 GLU 259 HG2 -0.04 -0.09 -0.08 -0.04 2.34 2.08 3minD1 GLU 259 HG3 -0.03 -0.05 -0.04 -0.04 2.34 2.18 3minD1 VAL 260 H -0.10 0.14 -0.03 -0.55 8.24 7.70 3minD1 VAL 260 HA -0.06 0.02 0.23 -0.75 4.13 3.57 3minD1 VAL 260 HB -0.10 0.00 -0.13 -0.04 2.12 1.85 3minD1 VAL 260 HG13 -0.02 -0.03 0.13 -0.04 0.97 1.01 3minD1 VAL 260 HG23 -0.11 0.07 0.14 -0.04 0.95 1.02 3minD1 LEU 261 H -0.16 0.28 -0.52 -0.55 8.37 7.43 3minD1 LEU 261 HA -0.19 0.21 0.81 -0.75 4.35 4.43 3minD1 LEU 261 HB2 -0.28 -0.01 -0.09 -0.04 1.64 1.23 3minD1 LEU 261 HB3 -0.57 -0.05 0.10 -0.04 1.64 1.08 3minD1 LEU 261 HG -0.38 0.04 -0.12 -0.04 1.64 1.14 3minD1 LEU 261 HD13 -0.92 -0.05 -0.10 -0.04 0.93 -0.17 3minD1 LEU 261 HD23 -0.67 0.02 -0.05 -0.04 0.89 0.14 3minD1 ASP 262 H -0.04 0.46 -0.54 -0.55 8.40 7.73 3minD1 ASP 262 HA 0.07 0.12 0.57 -0.75 4.63 4.63 3minD1 ASP 262 HB2 0.06 -0.02 -0.41 -0.04 2.71 2.30 3minD1 ASP 262 HB3 0.03 0.04 0.14 -0.04 2.70 2.87 3minD1 THR 263 H 0.02 0.13 0.01 -0.55 8.28 7.89 3minD1 THR 263 HA 0.01 0.13 0.80 -0.75 4.39 4.56 3minD1 THR 263 HB 0.00 0.03 0.13 -0.04 4.32 4.44 3minD1 THR 263 HG23 -0.03 0.02 -0.02 -0.04 1.22 1.14 3minD1 PRO 264 HA 0.03 0.08 0.64 -0.51 4.44 4.68 3minD1 PRO 264 HB2 0.02 -0.00 -0.11 -0.04 2.28 2.15 3minD1 PRO 264 HB3 0.02 0.04 0.08 -0.04 2.02 2.12 3minD1 PRO 264 HG2 0.01 -0.02 0.09 -0.04 2.03 2.07 3minD1 PRO 264 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 3minD1 PRO 264 HD2 0.00 0.06 0.28 -0.04 3.68 3.99 3minD1 PRO 264 HD3 0.01 0.19 0.19 -0.04 3.65 4.00 3minD1 ALA 265 H 0.03 0.17 0.09 -0.55 8.40 8.14 3minD1 ALA 265 HA 0.05 0.16 0.74 -0.75 4.34 4.53 3minD1 ALA 265 HB3 0.04 0.01 0.16 -0.04 1.41 1.58 3minD1 ASP 266 H 0.04 0.34 -0.01 -0.55 8.40 8.22 3minD1 ASP 266 HA 0.02 0.21 0.82 -0.75 4.63 4.93 3minD1 ASP 266 HB2 0.02 0.01 0.13 -0.04 2.71 2.83 3minD1 ASP 266 HB3 0.02 -0.01 -0.18 -0.04 2.70 2.49 3minD1 GLY 267 H 0.04 0.13 -0.08 -0.55 8.43 7.98 3minD1 GLY 267 HA2 0.03 -0.00 0.29 -0.51 4.01 3.82 3minD1 GLY 267 HA3 0.03 0.20 0.72 -0.51 4.01 4.45 3minD1 GLN 268 H 0.04 0.07 -0.23 -0.55 8.47 7.80 3minD1 GLN 268 HA 0.07 0.24 1.07 -0.75 4.36 4.98 3minD1 GLN 268 HB2 0.02 -0.04 -0.07 -0.04 2.15 2.02 3minD1 GLN 268 HB3 0.02 0.11 -0.19 -0.04 2.02 1.92 3minD1 GLN 268 HG2 0.03 0.03 -0.05 -0.04 2.40 2.37 3minD1 GLN 268 HG3 0.03 -0.01 -0.25 -0.04 2.39 2.12 3minD1 GLN 268 HE21 -0.00 -0.02 -0.04 -0.04 6.97 6.87 3minD1 GLN 268 HE22 -0.01 0.07 -0.09 -0.04 7.69 7.63 3minD1 PHE 269 H 0.18 0.21 0.14 -0.55 8.34 8.31 3minD1 PHE 269 HA 0.00 0.16 0.75 -0.75 4.62 4.77 3minD1 PHE 269 HB2 0.00 0.01 0.02 -0.04 3.15 3.14 3minD1 PHE 269 HB3 0.01 -0.02 0.14 -0.04 3.06 3.14 3minD1 PHE 269 HD2 -0.00 0.01 -0.03 -0.04 7.28 7.21 3minD1 PHE 269 HE2 -0.03 0.02 -0.07 -0.04 7.38 7.26 3minD1 PHE 269 HZ -0.09 -0.01 -0.07 -0.04 7.32 7.11 3minD1 ARG 270 H -0.20 0.25 0.06 -0.55 8.46 8.02 3minD1 ARG 270 HA -0.36 0.12 0.86 -0.75 4.34 4.21 3minD1 ARG 270 HB2 -0.14 0.00 0.10 -0.04 1.90 1.82 3minD1 ARG 270 HB3 -0.14 0.21 0.05 -0.04 1.80 1.89 3minD1 ARG 270 HG2 -0.08 0.02 -0.03 -0.04 1.67 1.54 3minD1 ARG 270 HG3 -0.07 -0.06 -0.29 -0.04 1.67 1.21 3minD1 ARG 270 HD2 -0.04 0.01 0.01 -0.04 3.22 3.17 3minD1 ARG 270 HD3 -0.04 0.02 0.03 -0.04 3.22 3.19 3minD1 MET 271 H -0.63 0.17 0.07 -0.55 8.47 7.53 3minD1 MET 271 HA -0.61 0.05 0.56 -0.75 4.52 3.76 3minD1 MET 271 HB2 -0.41 -0.01 0.10 -0.04 2.15 1.78 3minD1 MET 271 HB3 -0.72 0.03 0.11 -0.04 2.03 1.41 3minD1 MET 271 HG2 -1.21 0.04 -0.16 -0.04 2.63 1.26 3minD1 MET 271 HG3 -0.29 -0.07 0.05 -0.04 2.56 2.22 3minD1 MET 271 HE3 0.14 -0.02 -0.01 -0.04 2.10 2.17 3minD1 TYR 272 H -0.17 0.09 -0.00 -0.55 8.29 7.66 3minD1 TYR 272 HA -0.06 0.25 0.84 -0.75 4.56 4.84 3minD1 TYR 272 HB2 -0.04 -0.01 0.04 -0.04 3.06 3.01 3minD1 TYR 272 HB3 -0.02 -0.09 0.08 -0.04 2.98 2.91 3minD1 TYR 272 HD2 0.00 0.04 -0.05 -0.04 7.15 7.10 3minD1 TYR 272 HE2 0.07 0.22 -0.31 -0.04 6.85 6.79 3minD1 ALA 273 H 0.06 0.33 0.12 -0.55 8.40 8.36 3minD1 ALA 273 HA 0.01 0.07 0.48 -0.75 4.34 4.14 3minD1 ALA 273 HB3 -0.03 0.03 -0.23 -0.04 1.41 1.13 3minD1 GLY 274 H -0.01 0.13 0.10 -0.55 8.43 8.10 3minD1 GLY 274 HA2 -0.03 0.05 0.34 -0.51 4.01 3.86 3minD1 GLY 274 HA3 -0.05 -0.09 0.37 -0.51 4.01 3.73 3minD1 GLY 275 H -0.08 -0.01 0.18 -0.55 8.43 7.97 3minD1 GLY 275 HA2 -0.15 0.30 0.45 -0.51 4.01 4.10 3minD1 GLY 275 HA3 -0.08 0.13 0.16 -0.51 4.01 3.71 3minD1 THR 276 H -0.27 0.48 0.45 -0.55 8.28 8.39 3minD1 THR 276 HA -0.08 0.06 0.63 -0.75 4.39 4.25 3minD1 THR 276 HB -0.37 -0.00 0.20 -0.04 4.32 4.11 3minD1 THR 276 HG23 0.03 0.04 0.01 -0.04 1.22 1.25 3minD1 THR 277 H -0.04 0.11 0.24 -0.55 8.28 8.04 3minD1 THR 277 HA -0.04 0.20 0.59 -0.75 4.39 4.39 3minD1 THR 277 HB -0.06 -0.00 0.15 -0.04 4.32 4.37 3minD1 THR 277 HG23 -0.05 0.06 0.07 -0.04 1.22 1.26 3minD1 GLN 278 H -0.11 0.26 0.19 -0.55 8.47 8.26 3minD1 GLN 278 HA -0.62 0.10 0.42 -0.75 4.36 3.50 3minD1 GLN 278 HB2 -0.12 -0.03 0.14 -0.04 2.15 2.11 3minD1 GLN 278 HB3 -0.26 0.08 0.07 -0.04 2.02 1.87 3minD1 GLN 278 HG2 -0.12 0.02 0.03 -0.04 2.40 2.29 3minD1 GLN 278 HG3 -0.09 -0.03 0.10 -0.04 2.39 2.32 3minD1 GLN 278 HE21 -0.11 0.21 -0.06 -0.04 6.97 6.97 3minD1 GLN 278 HE22 -0.08 0.02 -0.13 -0.04 7.69 7.46 3minD1 GLU 279 H -0.12 0.06 -0.19 -0.55 8.60 7.80 3minD1 GLU 279 HA -0.09 0.13 0.31 -0.75 4.29 3.89 3minD1 GLU 279 HB2 -0.07 -0.05 0.05 -0.04 2.09 1.98 3minD1 GLU 279 HB3 -0.06 0.08 0.03 -0.04 1.99 2.01 3minD1 GLU 279 HG2 -0.04 0.07 0.03 -0.04 2.34 2.35 3minD1 GLU 279 HG3 -0.05 0.05 0.03 -0.04 2.34 2.33 3minD1 GLU 280 H -0.09 0.10 -0.31 -0.55 8.60 7.75 3minD1 GLU 280 HA -0.07 0.09 0.37 -0.75 4.29 3.93 3minD1 GLU 280 HB2 -0.03 0.12 0.12 -0.04 2.09 2.26 3minD1 GLU 280 HB3 -0.01 0.01 -0.04 -0.04 1.99 1.91 3minD1 GLU 280 HG2 -0.06 0.09 0.01 -0.04 2.34 2.34 3minD1 GLU 280 HG3 -0.06 -0.10 0.05 -0.04 2.34 2.19 3minD1 MET 281 H -0.16 0.33 -0.21 -0.55 8.47 7.89 3minD1 MET 281 HA 0.03 0.01 0.38 -0.75 4.52 4.18 3minD1 MET 281 HB2 -0.63 0.11 0.11 -0.04 2.15 1.71 3minD1 MET 281 HB3 -0.10 0.04 -0.06 -0.04 2.03 1.87 3minD1 MET 281 HG2 0.07 0.02 -0.10 -0.04 2.63 2.58 3minD1 MET 281 HG3 -0.11 -0.00 -0.11 -0.04 2.56 2.30 3minD1 MET 281 HE3 0.09 0.02 -0.15 -0.04 2.10 2.02 3minD1 LYS 282 H -0.18 0.45 -0.13 -0.55 8.42 8.00 3minD1 LYS 282 HA 0.01 0.18 0.49 -0.75 4.32 4.25 3minD1 LYS 282 HB2 -0.07 -0.01 0.16 -0.04 1.87 1.91 3minD1 LYS 282 HB3 -0.02 -0.03 0.02 -0.04 1.79 1.72 3minD1 LYS 282 HG2 0.16 0.24 0.14 -0.04 1.46 1.96 3minD1 LYS 282 HG3 0.12 -0.05 0.05 -0.04 1.46 1.53 3minD1 LYS 282 HD2 0.07 -0.03 0.01 -0.04 1.69 1.70 3minD1 LYS 282 HD3 0.26 0.00 0.02 -0.04 1.68 1.92 3minD1 LYS 282 HE2 -0.03 0.01 -0.15 -0.04 2.99 2.77 3minD1 LYS 282 HE3 -0.01 -0.05 -0.14 -0.04 2.99 2.75 3minD1 ASP 283 H -0.10 0.50 -0.09 -0.55 8.40 8.17 3minD1 ASP 283 HA -0.11 0.06 0.42 -0.75 4.63 4.26 3minD1 ASP 283 HB2 -0.07 0.03 0.09 -0.04 2.71 2.72 3minD1 ASP 283 HB3 -0.08 -0.00 0.01 -0.04 2.70 2.58 3minD1 ALA 284 H -0.19 0.29 -0.56 -0.55 8.40 7.40 3minD1 ALA 284 HA -0.18 -0.08 0.16 -0.75 4.34 3.49 3minD1 ALA 284 HB3 -0.34 0.03 0.02 -0.04 1.41 1.08 3minD1 PRO 285 HA -0.78 0.06 0.52 -0.51 4.44 3.73 3minD1 PRO 285 HB2 -0.30 -0.00 -0.07 -0.04 2.28 1.87 3minD1 PRO 285 HB3 -0.47 0.05 0.05 -0.04 2.02 1.61 3minD1 PRO 285 HG2 -0.40 0.05 -0.03 -0.04 2.03 1.61 3minD1 PRO 285 HG3 -1.82 -0.06 -0.07 -0.04 2.03 0.03 3minD1 PRO 285 HD2 -0.36 0.25 -0.18 -0.04 3.68 3.34 3minD1 PRO 285 HD3 -0.64 0.16 -0.15 -0.04 3.65 2.98 3minD1 ASN 286 H -0.19 0.49 -0.23 -0.55 8.53 8.06 3minD1 ASN 286 HA -0.03 0.20 0.36 -0.75 4.76 4.54 3minD1 ASN 286 HB2 -0.08 0.22 0.08 -0.04 2.88 3.05 3minD1 ASN 286 HB3 -0.05 -0.23 0.14 -0.04 2.79 2.62 3minD1 ASN 286 HD21 -0.07 0.03 -0.01 -0.04 7.03 6.93 3minD1 ASN 286 HD22 -0.10 0.13 0.08 -0.04 7.74 7.81 3minD1 ALA 287 H -0.01 0.37 -0.56 -0.55 8.40 7.65 3minD1 ALA 287 HA -0.02 -0.12 0.47 -0.75 4.34 3.92 3minD1 ALA 287 HB3 0.06 0.04 -0.08 -0.04 1.41 1.39 3minD1 LEU 288 H -0.05 0.45 0.30 -0.55 8.37 8.52 3minD1 LEU 288 HA -0.09 0.04 0.40 -0.75 4.35 3.95 3minD1 LEU 288 HB2 -0.06 -0.03 0.10 -0.04 1.64 1.61 3minD1 LEU 288 HB3 -0.06 0.01 0.04 -0.04 1.64 1.58 3minD1 LEU 288 HG -0.03 -0.15 0.16 -0.04 1.64 1.58 3minD1 LEU 288 HD13 -0.02 0.04 -0.24 -0.04 0.93 0.67 3minD1 LEU 288 HD23 -0.03 0.02 0.10 -0.04 0.89 0.93 3minD1 ASN 289 H -0.13 0.27 0.08 -0.55 8.53 8.21 3minD1 ASN 289 HA -0.55 0.14 0.42 -0.75 4.76 4.02 3minD1 ASN 289 HB2 -0.11 0.13 -0.43 -0.04 2.88 2.43 3minD1 ASN 289 HB3 -0.06 -0.07 -0.17 -0.04 2.79 2.45 3minD1 ASN 289 HD21 -0.01 0.53 0.07 -0.04 7.03 7.58 3minD1 ASN 289 HD22 -0.04 -0.05 -0.04 -0.04 7.74 7.56 3minD1 THR 290 H 0.12 0.29 0.04 -0.55 8.28 8.18 3minD1 THR 290 HA 0.19 0.14 0.83 -0.75 4.39 4.81 3minD1 THR 290 HB 0.32 -0.04 -0.02 -0.04 4.32 4.54 3minD1 THR 290 HG23 0.28 -0.03 -0.25 -0.04 1.22 1.17 3minD1 VAL 291 H 0.11 0.83 0.29 -0.55 8.24 8.92 3minD1 VAL 291 HA 0.04 0.13 0.74 -0.75 4.13 4.28 3minD1 VAL 291 HB 0.10 0.03 0.09 -0.04 2.12 2.29 3minD1 VAL 291 HG13 0.17 -0.01 -0.20 -0.04 0.97 0.88 3minD1 VAL 291 HG23 -0.04 0.01 -0.15 -0.04 0.95 0.73 3minD1 LEU 292 H 0.01 0.28 0.08 -0.55 8.37 8.20 3minD1 LEU 292 HA -0.03 0.13 0.81 -0.75 4.35 4.51 3minD1 LEU 292 HB2 -0.07 0.06 0.12 -0.04 1.64 1.70 3minD1 LEU 292 HB3 -0.10 -0.13 -0.10 -0.04 1.64 1.27 3minD1 LEU 292 HG -0.00 0.10 -0.14 -0.04 1.64 1.55 3minD1 LEU 292 HD13 -0.06 -0.01 -0.04 -0.04 0.93 0.77 3minD1 LEU 292 HD23 0.00 0.01 -0.21 -0.04 0.89 0.65 3minD1 LEU 293 H -0.07 0.71 0.18 -0.55 8.37 8.65 3minD1 LEU 293 HA -0.05 0.12 0.29 -0.75 4.35 3.96 3minD1 LEU 293 HB2 -0.12 0.09 0.09 -0.04 1.64 1.65 3minD1 LEU 293 HB3 -0.13 -0.07 0.01 -0.04 1.64 1.41 3minD1 LEU 293 HG -0.01 0.04 -0.17 -0.04 1.64 1.46 3minD1 LEU 293 HD13 -0.10 -0.02 -0.08 -0.04 0.93 0.69 3minD1 LEU 293 HD23 -0.07 -0.00 -0.11 -0.04 0.89 0.66 3minD1 GLN 294 H -0.20 0.10 -0.40 -0.55 8.47 7.42 3minD1 GLN 294 HA -0.05 0.18 0.78 -0.75 4.36 4.52 3minD1 GLN 294 HB2 -0.50 -0.03 0.02 -0.04 2.15 1.60 3minD1 GLN 294 HB3 -0.16 -0.20 0.06 -0.04 2.02 1.67 3minD1 GLN 294 HG2 -0.04 0.10 -0.21 -0.04 2.40 2.21 3minD1 GLN 294 HG3 -0.16 0.25 -0.34 -0.04 2.39 2.10 3minD1 GLN 294 HE21 -0.01 0.24 -0.23 -0.04 6.97 6.93 3minD1 GLN 294 HE22 -0.19 0.36 -0.23 -0.04 7.69 7.59 3minD1 PRO 295 HA -0.18 0.04 0.11 -0.51 4.44 3.91 3minD1 PRO 295 HB2 -0.40 -0.03 0.02 -0.04 2.28 1.83 3minD1 PRO 295 HB3 -0.25 0.09 0.05 -0.04 2.02 1.87 3minD1 PRO 295 HG2 -0.13 0.35 0.12 -0.04 2.03 2.33 3minD1 PRO 295 HG3 -0.11 0.25 0.02 -0.04 2.03 2.15 3minD1 PRO 295 HD2 0.03 -0.05 0.04 -0.04 3.68 3.66 3minD1 PRO 295 HD3 -0.06 0.35 -0.50 -0.04 3.65 3.40 3minD1 TRP 296 H 0.19 0.13 -0.22 -0.55 7.97 7.52 3minD1 TRP 296 HA 0.05 0.14 0.37 -0.75 4.62 4.42 3minD1 TRP 296 HB2 0.08 -0.07 -0.02 -0.04 3.23 3.17 3minD1 TRP 296 HB3 0.04 -0.03 0.12 -0.04 3.23 3.32 3minD1 TRP 296 HD1 0.12 -0.02 -0.02 -0.04 7.22 7.26 3minD1 TRP 296 HE1 0.04 0.09 -0.03 -0.04 10.20 10.25 3minD1 TRP 296 HE3 0.17 -0.05 0.07 -0.04 7.59 7.74 3minD1 TRP 296 HZ2 0.03 0.09 -0.03 -0.04 7.44 7.48 3minD1 TRP 296 HZ3 0.15 -0.09 -0.10 -0.04 7.13 7.05 3minD1 TRP 296 HH2 0.07 0.10 -0.20 -0.04 7.19 7.12 3minD1 HIS 297 H -0.07 0.52 -0.36 -0.55 8.41 7.95 3minD1 HIS 297 HA 0.05 0.14 0.52 -0.75 4.63 4.58 3minD1 HIS 297 HB2 -0.02 -0.09 0.13 -0.04 3.26 3.24 3minD1 HIS 297 HB3 -0.01 -0.00 -0.05 -0.04 3.20 3.10 3minD1 HIS 297 HD2 0.02 0.07 0.15 -0.04 6.97 7.16 3minD1 HIS 297 HE1 -0.11 0.19 0.07 -0.04 7.75 7.86 3minD1 LEU 298 H -0.06 0.60 -0.02 -0.55 8.37 8.35 3minD1 LEU 298 HA 0.07 0.10 0.72 -0.75 4.35 4.50 3minD1 LEU 298 HB2 -0.14 0.08 -0.04 -0.04 1.64 1.50 3minD1 LEU 298 HB3 -0.04 -0.01 0.12 -0.04 1.64 1.67 3minD1 LEU 298 HG -0.48 0.02 -0.41 -0.04 1.64 0.73 3minD1 LEU 298 HD13 -0.25 -0.02 -0.26 -0.04 0.93 0.36 3minD1 LEU 298 HD23 0.04 0.02 0.02 -0.04 0.89 0.93 3minD1 GLU 299 H 0.03 0.11 -0.12 -0.55 8.60 8.08 3minD1 GLU 299 HA -0.05 0.16 0.30 -0.75 4.29 3.95 3minD1 GLU 299 HB2 0.03 -0.06 0.10 -0.04 2.09 2.12 3minD1 GLU 299 HB3 -0.01 0.09 0.03 -0.04 1.99 2.06 3minD1 GLU 299 HG2 0.02 -0.07 0.00 -0.04 2.34 2.25 3minD1 GLU 299 HG3 0.04 0.03 0.02 -0.04 2.34 2.39 3minD1 LYS 300 H 0.05 0.07 -0.09 -0.55 8.42 7.89 3minD1 LYS 300 HA 0.03 0.12 0.36 -0.75 4.32 4.08 3minD1 LYS 300 HB2 0.04 -0.04 0.05 -0.04 1.87 1.89 3minD1 LYS 300 HB3 0.06 0.01 -0.08 -0.04 1.79 1.73 3minD1 LYS 300 HG2 0.00 0.05 -0.08 -0.04 1.46 1.39 3minD1 LYS 300 HG3 0.02 0.03 0.02 -0.04 1.46 1.49 3minD1 LYS 300 HD2 0.03 -0.05 -0.03 -0.04 1.69 1.59 3minD1 LYS 300 HD3 0.00 0.02 -0.08 -0.04 1.68 1.59 3minD1 LYS 300 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 3minD1 LYS 300 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 3minD1 THR 301 H 0.09 -0.00 -0.29 -0.55 8.28 7.54 3minD1 THR 301 HA 0.10 0.08 0.45 -0.75 4.39 4.27 3minD1 THR 301 HB 0.10 0.10 0.05 -0.04 4.32 4.53 3minD1 THR 301 HG23 0.25 0.02 -0.10 -0.04 1.22 1.35 3minD1 LYS 302 H 0.01 0.44 -0.21 -0.55 8.42 8.11 3minD1 LYS 302 HA -0.02 0.04 0.31 -0.75 4.32 3.89 3minD1 LYS 302 HB2 -0.06 0.02 0.11 -0.04 1.87 1.91 3minD1 LYS 302 HB3 -0.04 0.06 0.18 -0.04 1.79 1.94 3minD1 LYS 302 HG2 -0.04 -0.00 -0.09 -0.04 1.46 1.28 3minD1 LYS 302 HG3 -0.04 0.01 0.03 -0.04 1.46 1.42 3minD1 LYS 302 HD2 -0.11 -0.05 -0.02 -0.04 1.69 1.46 3minD1 LYS 302 HD3 -0.08 -0.02 -0.02 -0.04 1.68 1.51 3minD1 LYS 302 HE2 -0.05 0.00 -0.02 -0.04 2.99 2.88 3minD1 LYS 302 HE3 -0.05 0.04 -0.04 -0.04 2.99 2.90 3minD1 LYS 303 H -0.00 0.48 -0.01 -0.55 8.42 8.33 3minD1 LYS 303 HA -0.03 0.02 0.30 -0.75 4.32 3.84 3minD1 LYS 303 HB2 0.02 0.07 0.19 -0.04 1.87 2.10 3minD1 LYS 303 HB3 0.00 0.00 0.05 -0.04 1.79 1.81 3minD1 LYS 303 HG2 -0.01 0.01 0.06 -0.04 1.46 1.47 3minD1 LYS 303 HG3 -0.01 0.09 0.10 -0.04 1.46 1.59 3minD1 LYS 303 HD2 0.01 -0.07 -0.03 -0.04 1.69 1.56 3minD1 LYS 303 HD3 0.01 0.03 0.01 -0.04 1.68 1.68 3minD1 LYS 303 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 3minD1 LYS 303 HE3 -0.01 0.03 -0.00 -0.04 2.99 2.97 3minD1 PHE 304 H 0.08 0.42 -0.28 -0.55 8.34 8.00 3minD1 PHE 304 HA -0.16 0.03 0.39 -0.75 4.62 4.13 3minD1 PHE 304 HB2 -0.14 -0.03 0.09 -0.04 3.15 3.03 3minD1 PHE 304 HB3 -0.24 0.05 0.14 -0.04 3.06 2.97 3minD1 PHE 304 HD2 -0.44 -0.00 -0.11 -0.04 7.28 6.69 3minD1 PHE 304 HE2 -0.15 0.05 -0.13 -0.04 7.38 7.11 3minD1 PHE 304 HZ 0.06 0.02 -0.09 -0.04 7.32 7.27 3minD1 VAL 305 H -0.15 0.64 0.02 -0.55 8.24 8.20 3minD1 VAL 305 HA -0.94 0.01 0.40 -0.75 4.13 2.84 3minD1 VAL 305 HB -0.09 0.06 0.15 -0.04 2.12 2.19 3minD1 VAL 305 HG13 0.17 0.00 -0.12 -0.04 0.97 0.98 3minD1 VAL 305 HG23 -0.43 0.01 -0.03 -0.04 0.95 0.46 3minD1 GLU 306 H -0.11 0.63 -0.08 -0.55 8.60 8.49 3minD1 GLU 306 HA -0.00 0.18 0.64 -0.75 4.29 4.35 3minD1 GLU 306 HB2 -0.05 -0.02 0.15 -0.04 2.09 2.12 3minD1 GLU 306 HB3 -0.03 -0.02 0.04 -0.04 1.99 1.94 3minD1 GLU 306 HG2 0.02 0.23 0.15 -0.04 2.34 2.69 3minD1 GLU 306 HG3 -0.02 0.03 0.06 -0.04 2.34 2.37 3minD1 GLY 307 H -0.13 0.60 0.12 -0.55 8.43 8.48 3minD1 GLY 307 HA2 -0.07 -0.01 0.27 -0.51 4.01 3.69 3minD1 GLY 307 HA3 -0.11 -0.00 0.35 -0.51 4.01 3.73 3minD1 THR 308 H -0.48 0.54 -0.11 -0.55 8.28 7.68 3minD1 THR 308 HA -0.16 0.18 0.99 -0.75 4.39 4.65 3minD1 THR 308 HB -1.40 0.06 0.08 -0.04 4.32 3.01 3minD1 THR 308 HG23 -0.10 -0.01 -0.07 -0.04 1.22 1.00 3minD1 TRP 309 H -0.37 0.23 0.07 -0.55 7.97 7.35 3minD1 TRP 309 HA -0.21 0.12 0.63 -0.75 4.62 4.41 3minD1 TRP 309 HB2 -0.47 0.16 0.15 -0.04 3.23 3.03 3minD1 TRP 309 HB3 -0.68 0.05 0.11 -0.04 3.23 2.67 3minD1 TRP 309 HD1 -0.21 0.04 -0.32 -0.04 7.22 6.69 3minD1 TRP 309 HE1 0.21 -0.02 -0.16 -0.04 10.20 10.18 3minD1 TRP 309 HE3 -0.18 0.03 -0.12 -0.04 7.59 7.28 3minD1 TRP 309 HZ2 0.19 0.05 -0.09 -0.04 7.44 7.55 3minD1 TRP 309 HZ3 0.21 -0.07 -0.13 -0.04 7.13 7.09 3minD1 TRP 309 HH2 0.22 -0.07 -0.09 -0.04 7.19 7.21 3minD1 LYS 310 H -0.04 0.17 -0.37 -0.55 8.42 7.63 3minD1 LYS 310 HA 0.03 0.18 0.33 -0.75 4.32 4.11 3minD1 LYS 310 HB2 0.08 0.16 -0.04 -0.04 1.87 2.02 3minD1 LYS 310 HB3 0.05 -0.12 0.15 -0.04 1.79 1.83 3minD1 LYS 310 HG2 0.01 0.12 -0.37 -0.04 1.46 1.18 3minD1 LYS 310 HG3 0.02 -0.07 -0.08 -0.04 1.46 1.29 3minD1 LYS 310 HD2 0.00 -0.12 -0.02 -0.04 1.69 1.52 3minD1 LYS 310 HD3 -0.02 0.18 -0.08 -0.04 1.68 1.71 3minD1 LYS 310 HE2 -0.02 0.08 -0.01 -0.04 2.99 3.01 3minD1 LYS 310 HE3 -0.00 -0.09 -0.01 -0.04 2.99 2.84 3minD1 HIS 311 H 0.13 0.33 0.02 -0.55 8.41 8.36 3minD1 HIS 311 HA 0.07 0.25 0.78 -0.75 4.63 4.97 3minD1 HIS 311 HB2 0.15 -0.05 -0.09 -0.04 3.26 3.22 3minD1 HIS 311 HB3 0.11 -0.16 -0.11 -0.04 3.20 2.99 3minD1 HIS 311 HD2 0.10 0.14 -0.37 -0.04 6.97 6.80 3minD1 HIS 311 HE1 0.06 0.03 -0.13 -0.04 7.75 7.67 3minD1 GLU 312 H 0.05 0.26 0.08 -0.55 8.60 8.44 3minD1 GLU 312 HA 0.03 0.06 0.59 -0.75 4.29 4.22 3minD1 GLU 312 HB2 0.00 0.00 0.19 -0.04 2.09 2.25 3minD1 GLU 312 HB3 0.01 -0.03 0.03 -0.04 1.99 1.96 3minD1 GLU 312 HG2 0.02 -0.02 -0.04 -0.04 2.34 2.26 3minD1 GLU 312 HG3 0.03 0.09 -0.01 -0.04 2.34 2.41 3minD1 VAL 313 H 0.03 0.21 0.01 -0.55 8.24 7.95 3minD1 VAL 313 HA 0.04 0.17 0.36 -0.75 4.13 3.94 3minD1 VAL 313 HB -0.01 -0.08 0.11 -0.04 2.12 2.10 3minD1 VAL 313 HG13 -0.01 0.02 -0.08 -0.04 0.97 0.86 3minD1 VAL 313 HG23 0.07 0.05 -0.03 -0.04 0.95 1.00 3minD1 PRO 314 HA -0.03 0.04 0.32 -0.51 4.44 4.26 3minD1 PRO 314 HB2 -0.03 -0.08 -0.10 -0.04 2.28 2.03 3minD1 PRO 314 HB3 -0.04 0.04 -0.01 -0.04 2.02 1.97 3minD1 PRO 314 HG2 -0.04 -0.02 -0.03 -0.04 2.03 1.90 3minD1 PRO 314 HG3 -0.03 0.14 0.06 -0.04 2.03 2.15 3minD1 PRO 314 HD2 0.00 -0.01 0.23 -0.04 3.68 3.85 3minD1 PRO 314 HD3 0.01 0.17 0.22 -0.04 3.65 4.01 3minD1 LYS 315 H -0.04 0.15 0.08 -0.55 8.42 8.06 3minD1 LYS 315 HA -0.08 0.07 0.57 -0.75 4.32 4.13 3minD1 LYS 315 HB2 -0.05 0.05 0.12 -0.04 1.87 1.95 3minD1 LYS 315 HB3 -0.04 -0.01 0.21 -0.04 1.79 1.90 3minD1 LYS 315 HG2 -0.07 -0.03 -0.06 -0.04 1.46 1.26 3minD1 LYS 315 HG3 -0.09 -0.01 0.01 -0.04 1.46 1.33 3minD1 LYS 315 HD2 -0.04 0.03 0.00 -0.04 1.69 1.64 3minD1 LYS 315 HD3 -0.03 0.01 0.01 -0.04 1.68 1.62 3minD1 LYS 315 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.91 3minD1 LYS 315 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.87 3minD1 LEU 316 H -0.08 0.38 0.11 -0.55 8.37 8.23 3minD1 LEU 316 HA -0.10 0.13 0.70 -0.75 4.35 4.33 3minD1 LEU 316 HB2 0.01 -0.00 -0.01 -0.04 1.64 1.59 3minD1 LEU 316 HB3 0.04 0.11 -0.03 -0.04 1.64 1.71 3minD1 LEU 316 HG -0.03 -0.05 -0.38 -0.04 1.64 1.14 3minD1 LEU 316 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.81 3minD1 LEU 316 HD23 0.00 0.01 -0.13 -0.04 0.89 0.73 3minD1 ASN 317 H -0.35 0.10 0.04 -0.55 8.53 7.78 3minD1 ASN 317 HA -0.29 0.05 0.68 -0.75 4.76 4.44 3minD1 ASN 317 HB2 -1.57 0.03 -0.00 -0.04 2.88 1.30 3minD1 ASN 317 HB3 -1.33 -0.06 0.10 -0.04 2.79 1.46 3minD1 ASN 317 HD21 -0.30 0.04 -0.05 -0.04 7.03 6.67 3minD1 ASN 317 HD22 -0.40 -0.07 -0.01 -0.04 7.74 7.22 3minD1 ILE 318 H -0.10 -0.03 0.11 -0.55 8.25 7.69 3minD1 ILE 318 HA -0.05 0.36 0.48 -0.75 4.18 4.22 3minD1 ILE 318 HB 0.08 -0.12 0.17 -0.04 1.89 1.99 3minD1 ILE 318 HG12 0.03 -0.04 -0.25 -0.04 1.49 1.19 3minD1 ILE 318 HG13 -0.01 0.25 0.04 -0.04 1.21 1.45 3minD1 ILE 318 HG23 0.26 0.02 0.04 -0.04 0.93 1.21 3minD1 ILE 318 HD13 0.12 -0.05 -0.23 -0.04 0.88 0.68 3minD1 PRO 319 HA 0.06 0.15 0.31 -0.51 4.44 4.44 3minD1 PRO 319 HB2 -0.43 -0.12 0.15 -0.04 2.28 1.84 3minD1 PRO 319 HB3 -0.48 0.14 0.09 -0.04 2.02 1.73 3minD1 PRO 319 HG2 -0.39 -0.11 0.11 -0.04 2.03 1.59 3minD1 PRO 319 HG3 -0.97 0.06 0.06 -0.04 2.03 1.14 3minD1 PRO 319 HD2 -0.18 0.09 0.20 -0.04 3.68 3.75 3minD1 PRO 319 HD3 -0.21 0.24 0.17 -0.04 3.65 3.81 3minD1 MET 320 H 0.28 0.63 0.04 -0.55 8.47 8.87 3minD1 MET 320 HA -0.13 0.11 0.83 -0.75 4.52 4.57 3minD1 MET 320 HB2 0.17 -0.00 -0.01 -0.04 2.15 2.26 3minD1 MET 320 HB3 -0.07 0.09 -0.13 -0.04 2.03 1.88 3minD1 MET 320 HG2 -0.10 0.28 -0.05 -0.04 2.63 2.72 3minD1 MET 320 HG3 -0.01 -0.08 -0.31 -0.04 2.56 2.12 3minD1 MET 320 HE3 -0.20 0.01 -0.16 -0.04 2.10 1.72 3minD1 GLY 321 H -0.40 0.17 0.02 -0.55 8.43 7.68 3minD1 GLY 321 HA2 -0.58 0.09 0.30 -0.51 4.01 3.31 3minD1 GLY 321 HA3 -0.22 0.14 0.48 -0.51 4.01 3.90 3minD1 LEU 322 H 0.04 0.22 0.10 -0.55 8.37 8.18 3minD1 LEU 322 HA 0.14 0.09 0.37 -0.75 4.35 4.20 3minD1 LEU 322 HB2 0.11 0.06 0.08 -0.04 1.64 1.85 3minD1 LEU 322 HB3 0.05 0.01 0.18 -0.04 1.64 1.84 3minD1 LEU 322 HG 0.09 -0.01 -0.16 -0.04 1.64 1.51 3minD1 LEU 322 HD13 0.10 -0.00 -0.00 -0.04 0.93 0.98 3minD1 LEU 322 HD23 0.03 0.03 -0.01 -0.04 0.89 0.91 3minD1 ASP 323 H -0.04 0.16 0.02 -0.55 8.40 7.99 3minD1 ASP 323 HA 0.11 0.09 0.22 -0.75 4.63 4.29 3minD1 ASP 323 HB2 -0.12 0.00 0.12 -0.04 2.71 2.66 3minD1 ASP 323 HB3 0.17 0.05 0.01 -0.04 2.70 2.89 3minD1 TRP 324 H 0.03 0.18 -0.24 -0.55 7.97 7.39 3minD1 TRP 324 HA 0.03 0.04 0.36 -0.75 4.62 4.30 3minD1 TRP 324 HB2 -0.03 0.36 0.12 -0.04 3.23 3.64 3minD1 TRP 324 HB3 -0.00 0.14 0.03 -0.04 3.23 3.35 3minD1 TRP 324 HD1 0.03 -0.06 -0.29 -0.04 7.22 6.86 3minD1 TRP 324 HE1 0.03 0.05 -0.04 -0.04 10.20 10.20 3minD1 TRP 324 HE3 0.00 0.11 0.09 -0.04 7.59 7.75 3minD1 TRP 324 HZ2 0.02 0.05 -0.03 -0.04 7.44 7.44 3minD1 TRP 324 HZ3 0.04 -0.11 -0.34 -0.04 7.13 6.68 3minD1 TRP 324 HH2 0.01 -0.01 -0.10 -0.04 7.19 7.05 3minD1 THR 325 H 0.07 0.39 -0.54 -0.55 8.28 7.65 3minD1 THR 325 HA -0.03 0.04 0.57 -0.75 4.39 4.23 3minD1 THR 325 HB -0.23 0.15 0.03 -0.04 4.32 4.23 3minD1 THR 325 HG23 -0.79 -0.05 -0.02 -0.04 1.22 0.31 3minD1 ASP 326 H 0.14 0.51 -0.11 -0.55 8.40 8.39 3minD1 ASP 326 HA 0.17 0.02 0.41 -0.75 4.63 4.47 3minD1 ASP 326 HB2 0.14 0.12 0.17 -0.04 2.71 3.09 3minD1 ASP 326 HB3 0.11 -0.01 -0.03 -0.04 2.70 2.73 3minD1 GLU 327 H 0.17 0.67 0.03 -0.55 8.60 8.92 3minD1 GLU 327 HA 0.07 0.02 0.38 -0.75 4.29 4.01 3minD1 GLU 327 HB2 0.16 0.03 0.12 -0.04 2.09 2.36 3minD1 GLU 327 HB3 0.06 0.01 0.04 -0.04 1.99 2.06 3minD1 GLU 327 HG2 0.10 -0.00 0.03 -0.04 2.34 2.43 3minD1 GLU 327 HG3 0.18 0.12 0.06 -0.04 2.34 2.66 3minD1 PHE 328 H 0.22 0.38 -0.40 -0.55 8.34 7.99 3minD1 PHE 328 HA -0.02 0.01 0.30 -0.75 4.62 4.15 3minD1 PHE 328 HB2 -0.02 0.11 0.14 -0.04 3.15 3.34 3minD1 PHE 328 HB3 -0.05 0.10 0.18 -0.04 3.06 3.25 3minD1 PHE 328 HD2 -0.06 0.03 -0.09 -0.04 7.28 7.12 3minD1 PHE 328 HE2 -0.06 -0.01 -0.10 -0.04 7.38 7.17 3minD1 PHE 328 HZ -0.06 -0.00 -0.08 -0.04 7.32 7.13 3minD1 LEU 329 H 0.14 0.54 -0.09 -0.55 8.37 8.42 3minD1 LEU 329 HA -0.09 0.02 0.32 -0.75 4.35 3.84 3minD1 LEU 329 HB2 0.09 0.08 0.14 -0.04 1.64 1.90 3minD1 LEU 329 HB3 0.05 -0.03 0.02 -0.04 1.64 1.65 3minD1 LEU 329 HG 0.09 0.24 0.09 -0.04 1.64 2.02 3minD1 LEU 329 HD13 0.17 -0.03 -0.04 -0.04 0.93 0.98 3minD1 LEU 329 HD23 0.13 -0.02 -0.04 -0.04 0.89 0.92 3minD1 MET 330 H 0.02 0.53 -0.21 -0.55 8.47 8.27 3minD1 MET 330 HA -0.01 0.04 0.43 -0.75 4.52 4.23 3minD1 MET 330 HB2 0.02 0.08 0.13 -0.04 2.15 2.33 3minD1 MET 330 HB3 0.00 -0.03 0.02 -0.04 2.03 1.98 3minD1 MET 330 HG2 0.02 -0.04 -0.01 -0.04 2.63 2.57 3minD1 MET 330 HG3 0.05 0.15 0.03 -0.04 2.56 2.75 3minD1 MET 330 HE3 0.05 0.00 -0.19 -0.04 2.10 1.92 3minD1 LYS 331 H -0.07 0.60 -0.04 -0.55 8.42 8.36 3minD1 LYS 331 HA -0.06 0.00 0.39 -0.75 4.32 3.90 3minD1 LYS 331 HB2 -0.06 0.01 0.10 -0.04 1.87 1.88 3minD1 LYS 331 HB3 -0.16 0.08 0.13 -0.04 1.79 1.79 3minD1 LYS 331 HG2 -0.07 -0.05 -0.08 -0.04 1.46 1.22 3minD1 LYS 331 HG3 -0.11 0.01 -0.20 -0.04 1.46 1.11 3minD1 LYS 331 HD2 -0.05 0.02 -0.02 -0.04 1.69 1.61 3minD1 LYS 331 HD3 -0.05 -0.02 0.08 -0.04 1.68 1.65 3minD1 LYS 331 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.93 3minD1 LYS 331 HE3 -0.03 -0.06 -0.03 -0.04 2.99 2.82 3minD1 VAL 332 H -0.28 0.54 -0.16 -0.55 8.24 7.79 3minD1 VAL 332 HA -0.18 -0.03 0.32 -0.75 4.13 3.50 3minD1 VAL 332 HB -0.29 0.12 0.11 -0.04 2.12 2.01 3minD1 VAL 332 HG13 -0.13 -0.01 -0.14 -0.04 0.97 0.65 3minD1 VAL 332 HG23 -0.69 -0.01 -0.03 -0.04 0.95 0.18 3minD1 SER 333 H -0.08 0.49 -0.22 -0.55 8.46 8.10 3minD1 SER 333 HA -0.03 0.07 0.42 -0.75 4.49 4.19 3minD1 SER 333 HB2 -0.02 -0.06 0.10 -0.04 3.95 3.93 3minD1 SER 333 HB3 -0.03 0.11 0.25 -0.04 3.93 4.22 3minD1 GLU 334 H -0.05 0.53 -0.13 -0.55 8.60 8.41 3minD1 GLU 334 HA -0.02 -0.03 0.31 -0.75 4.29 3.80 3minD1 GLU 334 HB2 -0.03 -0.02 0.12 -0.04 2.09 2.12 3minD1 GLU 334 HB3 -0.04 0.14 0.24 -0.04 1.99 2.29 3minD1 GLU 334 HG2 -0.03 0.03 -0.13 -0.04 2.34 2.17 3minD1 GLU 334 HG3 -0.02 -0.04 0.02 -0.04 2.34 2.26 3minD1 ILE 335 H -0.06 0.49 -0.03 -0.55 8.25 8.10 3minD1 ILE 335 HA -0.04 0.01 0.30 -0.75 4.18 3.69 3minD1 ILE 335 HB -0.06 0.04 0.07 -0.04 1.89 1.90 3minD1 ILE 335 HG12 -0.05 -0.03 -0.01 -0.04 1.49 1.36 3minD1 ILE 335 HG13 -0.06 0.20 0.09 -0.04 1.21 1.40 3minD1 ILE 335 HG23 -0.05 -0.02 -0.12 -0.04 0.93 0.70 3minD1 ILE 335 HD13 -0.07 -0.05 -0.13 -0.04 0.88 0.59 3minD1 SER 336 H -0.04 0.57 -0.13 -0.55 8.46 8.32 3minD1 SER 336 HA -0.02 0.07 0.42 -0.75 4.49 4.21 3minD1 SER 336 HB2 -0.01 -0.01 0.08 -0.04 3.95 3.96 3minD1 SER 336 HB3 -0.02 -0.09 0.06 -0.04 3.93 3.84 3minD1 GLY 337 H -0.02 0.50 -0.24 -0.55 8.43 8.12 3minD1 GLY 337 HA2 -0.01 -0.02 0.29 -0.51 4.01 3.76 3minD1 GLY 337 HA3 -0.01 -0.00 0.48 -0.51 4.01 3.97 3minD1 GLN 338 H -0.01 0.08 -0.24 -0.55 8.47 7.75 3minD1 GLN 338 HA -0.00 0.15 0.80 -0.75 4.36 4.56 3minD1 GLN 338 HB2 -0.01 -0.16 -0.03 -0.04 2.15 1.91 3minD1 GLN 338 HB3 0.00 0.23 0.05 -0.04 2.02 2.27 3minD1 GLN 338 HG2 0.00 -0.01 -0.17 -0.04 2.40 2.19 3minD1 GLN 338 HG3 0.01 -0.00 -0.37 -0.04 2.39 1.99 3minD1 GLN 338 HE21 0.00 -0.13 0.00 -0.04 6.97 6.81 3minD1 GLN 338 HE22 -0.00 0.10 -0.27 -0.04 7.69 7.47 3minD1 PRO 339 HA 0.00 0.03 0.66 -0.51 4.44 4.62 3minD1 PRO 339 HB2 0.01 -0.03 -0.10 -0.04 2.28 2.12 3minD1 PRO 339 HB3 0.00 -0.03 0.07 -0.04 2.02 2.02 3minD1 PRO 339 HG2 0.00 -0.02 0.05 -0.04 2.03 2.02 3minD1 PRO 339 HG3 0.00 0.06 -0.01 -0.04 2.03 2.05 3minD1 PRO 339 HD2 0.00 0.08 0.21 -0.04 3.68 3.93 3minD1 PRO 339 HD3 0.00 0.30 0.28 -0.04 3.65 4.20 3minD1 ILE 340 H 0.01 0.09 0.09 -0.55 8.25 7.89 3minD1 ILE 340 HA 0.02 0.16 0.60 -0.75 4.18 4.21 3minD1 ILE 340 HB 0.03 -0.05 0.13 -0.04 1.89 1.96 3minD1 ILE 340 HG12 0.03 0.04 -0.06 -0.04 1.49 1.46 3minD1 ILE 340 HG13 0.01 0.06 -0.04 -0.04 1.21 1.20 3minD1 ILE 340 HG23 0.06 -0.02 -0.11 -0.04 0.93 0.82 3minD1 ILE 340 HD13 0.04 -0.02 -0.17 -0.04 0.88 0.69 3minD1 PRO 341 HA 0.02 0.11 0.45 -0.51 4.44 4.50 3minD1 PRO 341 HB2 0.02 -0.18 0.06 -0.04 2.28 2.14 3minD1 PRO 341 HB3 0.02 0.23 0.14 -0.04 2.02 2.37 3minD1 PRO 341 HG2 0.03 -0.34 0.03 -0.04 2.03 1.72 3minD1 PRO 341 HG3 0.03 0.39 -0.11 -0.04 2.03 2.29 3minD1 PRO 341 HD2 0.04 -0.01 0.23 -0.04 3.68 3.89 3minD1 PRO 341 HD3 0.02 0.50 0.31 -0.04 3.65 4.44 3minD1 ALA 342 H 0.01 0.24 0.17 -0.55 8.40 8.27 3minD1 ALA 342 HA 0.01 0.07 0.34 -0.75 4.34 4.00 3minD1 ALA 342 HB3 0.00 0.04 0.12 -0.04 1.41 1.53 3minD1 SER 343 H 0.02 0.15 -0.31 -0.55 8.46 7.77 3minD1 SER 343 HA 0.01 0.06 0.43 -0.75 4.49 4.24 3minD1 SER 343 HB2 0.02 0.02 -0.00 -0.04 3.95 3.95 3minD1 SER 343 HB3 0.01 0.04 0.06 -0.04 3.93 4.00 3minD1 LEU 344 H 0.04 0.33 -0.16 -0.55 8.37 8.03 3minD1 LEU 344 HA 0.09 0.02 0.55 -0.75 4.35 4.26 3minD1 LEU 344 HB2 0.07 0.17 0.06 -0.04 1.64 1.90 3minD1 LEU 344 HB3 0.18 -0.04 -0.03 -0.04 1.64 1.71 3minD1 LEU 344 HG 0.06 0.01 -0.03 -0.04 1.64 1.64 3minD1 LEU 344 HD13 0.07 0.04 0.01 -0.04 0.93 1.01 3minD1 LEU 344 HD23 0.12 -0.02 -0.02 -0.04 0.89 0.93 3minD1 THR 345 H 0.02 0.46 -0.19 -0.55 8.28 8.01 3minD1 THR 345 HA -0.03 0.02 0.39 -0.75 4.39 4.02 3minD1 THR 345 HB -0.01 0.07 0.10 -0.04 4.32 4.44 3minD1 THR 345 HG23 -0.02 -0.01 -0.06 -0.04 1.22 1.09 3minD1 LYS 346 H -0.02 0.60 -0.14 -0.55 8.42 8.30 3minD1 LYS 346 HA -0.04 0.01 0.31 -0.75 4.32 3.84 3minD1 LYS 346 HB2 -0.02 0.10 0.14 -0.04 1.87 2.05 3minD1 LYS 346 HB3 -0.02 0.10 0.15 -0.04 1.79 1.98 3minD1 LYS 346 HG2 -0.03 -0.06 -0.13 -0.04 1.46 1.20 3minD1 LYS 346 HG3 -0.02 -0.01 0.01 -0.04 1.46 1.41 3minD1 LYS 346 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.65 3minD1 LYS 346 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.58 3minD1 LYS 346 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.92 3minD1 LYS 346 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.95 3minD1 GLU 347 H -0.04 0.53 -0.16 -0.55 8.60 8.38 3minD1 GLU 347 HA -0.05 -0.01 0.35 -0.75 4.29 3.82 3minD1 GLU 347 HB2 0.02 0.15 0.16 -0.04 2.09 2.38 3minD1 GLU 347 HB3 0.03 0.11 0.15 -0.04 1.99 2.24 3minD1 GLU 347 HG2 0.08 -0.09 -0.13 -0.04 2.34 2.16 3minD1 GLU 347 HG3 0.04 0.01 0.02 -0.04 2.34 2.36 3minD1 ARG 348 H -0.35 0.59 -0.23 -0.55 8.46 7.91 3minD1 ARG 348 HA -1.16 -0.07 0.45 -0.75 4.34 2.81 3minD1 ARG 348 HB2 -0.65 0.07 0.13 -0.04 1.90 1.41 3minD1 ARG 348 HB3 -0.27 0.18 0.15 -0.04 1.80 1.82 3minD1 ARG 348 HG2 -0.24 -0.05 -0.10 -0.04 1.67 1.24 3minD1 ARG 348 HG3 -0.52 -0.07 0.03 -0.04 1.67 1.06 3minD1 ARG 348 HD2 0.05 -0.04 -0.03 -0.04 3.22 3.16 3minD1 ARG 348 HD3 -0.05 0.05 -0.01 -0.04 3.22 3.17 3minD1 GLY 349 H -0.16 0.54 -0.09 -0.55 8.43 8.17 3minD1 GLY 349 HA2 -0.08 -0.01 0.40 -0.51 4.01 3.81 3minD1 GLY 349 HA3 -0.07 0.09 0.31 -0.51 4.01 3.82 3minD1 ARG 350 H -0.10 0.46 -0.19 -0.55 8.46 8.08 3minD1 ARG 350 HA -0.03 0.05 0.49 -0.75 4.34 4.09 3minD1 ARG 350 HB2 -0.04 0.06 0.09 -0.04 1.90 1.97 3minD1 ARG 350 HB3 -0.02 -0.04 0.03 -0.04 1.80 1.73 3minD1 ARG 350 HG2 -0.03 -0.04 -0.05 -0.04 1.67 1.50 3minD1 ARG 350 HG3 -0.04 0.09 -0.20 -0.04 1.67 1.48 3minD1 ARG 350 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.12 3minD1 ARG 350 HD3 -0.02 -0.00 -0.05 -0.04 3.22 3.10 3minD1 LEU 351 H -0.10 0.57 -0.06 -0.55 8.37 8.24 3minD1 LEU 351 HA 0.01 0.01 0.50 -0.75 4.35 4.12 3minD1 LEU 351 HB2 0.01 -0.02 0.12 -0.04 1.64 1.70 3minD1 LEU 351 HB3 -0.10 0.20 0.22 -0.04 1.64 1.92 3minD1 LEU 351 HG 0.08 0.02 -0.27 -0.04 1.64 1.42 3minD1 LEU 351 HD13 0.13 -0.01 -0.10 -0.04 0.93 0.91 3minD1 LEU 351 HD23 0.13 -0.03 -0.05 -0.04 0.89 0.90 3minD1 VAL 352 H -0.06 0.52 -0.10 -0.55 8.24 8.05 3minD1 VAL 352 HA 0.00 0.01 0.36 -0.75 4.13 3.75 3minD1 VAL 352 HB -0.04 0.09 0.16 -0.04 2.12 2.28 3minD1 VAL 352 HG13 -0.02 -0.01 -0.02 -0.04 0.97 0.88 3minD1 VAL 352 HG23 -0.04 0.04 0.02 -0.04 0.95 0.94 3minD1 ASP 353 H -0.02 0.50 -0.30 -0.55 8.40 8.02 3minD1 ASP 353 HA -0.01 -0.00 0.47 -0.75 4.63 4.34 3minD1 ASP 353 HB2 -0.02 0.12 0.18 -0.04 2.71 2.95 3minD1 ASP 353 HB3 -0.01 0.16 0.18 -0.04 2.70 3.00 3minD1 MET 354 H 0.01 0.48 -0.17 -0.55 8.47 8.24 3minD1 MET 354 HA 0.02 -0.01 0.51 -0.75 4.52 4.29 3minD1 MET 354 HB2 0.03 0.14 0.18 -0.04 2.15 2.46 3minD1 MET 354 HB3 0.03 -0.05 0.00 -0.04 2.03 1.97 3minD1 MET 354 HG2 0.01 -0.05 0.03 -0.04 2.63 2.58 3minD1 MET 354 HG3 0.01 0.17 0.08 -0.04 2.56 2.77 3minD1 MET 354 HE3 0.02 -0.00 0.00 -0.04 2.10 2.08 3minD1 MET 355 H 0.02 0.50 -0.16 -0.55 8.47 8.29 3minD1 MET 355 HA 0.02 0.01 0.48 -0.75 4.52 4.27 3minD1 MET 355 HB2 0.00 0.18 0.22 -0.04 2.15 2.51 3minD1 MET 355 HB3 -0.02 0.03 0.06 -0.04 2.03 2.06 3minD1 MET 355 HG2 0.03 -0.05 0.00 -0.04 2.63 2.57 3minD1 MET 355 HG3 0.06 0.25 0.02 -0.04 2.56 2.85 3minD1 MET 355 HE3 0.07 -0.03 -0.21 -0.04 2.10 1.89 3minD1 THR 356 H 0.01 0.47 -0.10 -0.55 8.28 8.11 3minD1 THR 356 HA -0.01 0.04 0.38 -0.75 4.39 4.04 3minD1 THR 356 HB -0.01 -0.05 0.07 -0.04 4.32 4.29 3minD1 THR 356 HG23 -0.04 0.07 0.06 -0.04 1.22 1.27 3minD1 ASP 357 H 0.05 0.49 -0.12 -0.55 8.40 8.26 3minD1 ASP 357 HA 0.07 0.03 0.47 -0.75 4.63 4.44 3minD1 ASP 357 HB2 0.05 0.08 0.05 -0.04 2.71 2.85 3minD1 ASP 357 HB3 0.05 -0.11 0.07 -0.04 2.70 2.66 3minD1 SER 358 H 0.08 0.48 -0.25 -0.55 8.46 8.22 3minD1 SER 358 HA 0.12 0.08 0.97 -0.75 4.49 4.90 3minD1 SER 358 HB2 0.05 0.18 0.10 -0.04 3.95 4.24 3minD1 SER 358 HB3 0.08 -0.09 0.13 -0.04 3.93 4.01 3minD1 HIS 359 H 0.20 0.39 -0.09 -0.55 8.41 8.36 3minD1 HIS 359 HA -0.00 0.07 0.34 -0.75 4.63 4.29 3minD1 HIS 359 HB2 -0.02 0.02 0.09 -0.04 3.26 3.31 3minD1 HIS 359 HB3 -0.03 0.18 0.17 -0.04 3.20 3.48 3minD1 HIS 359 HD2 -0.08 0.00 -0.13 -0.04 6.97 6.71 3minD1 HIS 359 HE1 -0.05 -0.04 0.04 -0.04 7.75 7.65 3minD1 THR 360 H -0.49 0.13 -0.26 -0.55 8.28 7.10 3minD1 THR 360 HA -0.35 0.11 0.29 -0.75 4.39 3.68 3minD1 THR 360 HB -0.50 0.03 0.07 -0.04 4.32 3.87 3minD1 THR 360 HG23 -0.66 0.01 0.02 -0.04 1.22 0.54 3minD1 TRP 361 H 0.01 0.18 -0.17 -0.55 7.97 7.44 3minD1 TRP 361 HA -0.02 0.17 0.78 -0.75 4.62 4.80 3minD1 TRP 361 HB2 -0.03 0.05 0.15 -0.04 3.23 3.36 3minD1 TRP 361 HB3 -0.02 0.02 0.04 -0.04 3.23 3.23 3minD1 TRP 361 HD1 -0.04 0.04 0.05 -0.04 7.22 7.23 3minD1 TRP 361 HE1 -0.04 -0.37 0.01 -0.04 10.20 9.77 3minD1 TRP 361 HE3 -0.00 0.10 0.06 -0.04 7.59 7.71 3minD1 TRP 361 HZ2 -0.03 -0.11 0.01 -0.04 7.44 7.27 3minD1 TRP 361 HZ3 -0.00 0.06 0.00 -0.04 7.13 7.15 3minD1 TRP 361 HH2 -0.02 0.03 0.00 -0.04 7.19 7.17 3minD1 LEU 362 H 0.14 0.29 -0.07 -0.55 8.37 8.18 3minD1 LEU 362 HA 0.13 0.03 0.42 -0.75 4.35 4.18 3minD1 LEU 362 HB2 0.04 0.12 0.08 -0.04 1.64 1.84 3minD1 LEU 362 HB3 0.00 -0.03 -0.02 -0.04 1.64 1.56 3minD1 LEU 362 HG 0.08 -0.05 -0.01 -0.04 1.64 1.62 3minD1 LEU 362 HD13 -0.03 -0.02 -0.09 -0.04 0.93 0.75 3minD1 LEU 362 HD23 -0.00 -0.02 -0.08 -0.04 0.89 0.74 3minD1 HIS 363 H 0.14 0.24 -0.29 -0.55 8.41 7.96 3minD1 HIS 363 HA -0.02 0.12 0.26 -0.75 4.63 4.23 3minD1 HIS 363 HB2 0.02 0.10 0.15 -0.04 3.26 3.50 3minD1 HIS 363 HB3 -0.00 0.00 0.14 -0.04 3.20 3.29 3minD1 HIS 363 HD2 0.06 -0.01 0.05 -0.04 6.97 7.03 3minD1 HIS 363 HE1 0.10 -0.05 -0.04 -0.04 7.75 7.71 3minD1 GLY 364 H -0.25 0.79 0.45 -0.55 8.43 8.87 3minD1 GLY 364 HA2 -0.07 -0.02 0.37 -0.51 4.01 3.78 3minD1 GLY 364 HA3 -0.08 0.02 0.46 -0.51 4.01 3.91 3minD1 LYS 365 H 0.01 0.49 -0.17 -0.55 8.42 8.20 3minD1 LYS 365 HA -0.07 0.03 0.52 -0.75 4.32 4.05 3minD1 LYS 365 HB2 0.11 0.05 0.12 -0.04 1.87 2.10 3minD1 LYS 365 HB3 -0.25 -0.07 -0.01 -0.04 1.79 1.41 3minD1 LYS 365 HG2 0.08 0.10 -0.22 -0.04 1.46 1.37 3minD1 LYS 365 HG3 0.13 0.01 0.02 -0.04 1.46 1.57 3minD1 LYS 365 HD2 0.16 -0.07 0.01 -0.04 1.69 1.75 3minD1 LYS 365 HD3 0.01 -0.07 0.07 -0.04 1.68 1.65 3minD1 LYS 365 HE2 0.13 -0.06 0.01 -0.04 2.99 3.03 3minD1 LYS 365 HE3 0.08 0.01 -0.04 -0.04 2.99 3.00 3minD1 ARG 366 H -0.24 0.14 0.29 -0.55 8.46 8.10 3minD1 ARG 366 HA -0.10 0.25 0.90 -0.75 4.34 4.63 3minD1 ARG 366 HB2 -0.15 -0.10 0.29 -0.04 1.90 1.90 3minD1 ARG 366 HB3 -0.13 0.05 0.10 -0.04 1.80 1.77 3minD1 ARG 366 HG2 -0.06 -0.01 0.04 -0.04 1.67 1.60 3minD1 ARG 366 HG3 -0.07 0.18 0.04 -0.04 1.67 1.79 3minD1 ARG 366 HD2 -0.04 -0.02 0.03 -0.04 3.22 3.15 3minD1 ARG 366 HD3 -0.05 -0.01 0.06 -0.04 3.22 3.18 3minD1 PHE 367 H 0.08 0.52 0.44 -0.55 8.34 8.83 3minD1 PHE 367 HA 0.08 0.33 1.18 -0.75 4.62 5.45 3minD1 PHE 367 HB2 0.02 -0.06 -0.04 -0.04 3.15 3.03 3minD1 PHE 367 HB3 0.06 0.02 -0.09 -0.04 3.06 3.01 3minD1 PHE 367 HD2 0.06 0.04 -0.24 -0.04 7.28 7.09 3minD1 PHE 367 HE2 -0.07 0.03 -0.15 -0.04 7.38 7.15 3minD1 PHE 367 HZ -0.07 0.01 -0.13 -0.04 7.32 7.08 3minD1 ALA 368 H 0.26 0.67 0.48 -0.55 8.40 9.27 3minD1 ALA 368 HA 0.25 0.16 0.95 -0.75 4.34 4.94 3minD1 ALA 368 HB3 0.31 -0.00 0.08 -0.04 1.41 1.76 3minD1 LEU 369 H 0.37 0.59 0.36 -0.55 8.37 9.15 3minD1 LEU 369 HA 0.21 0.31 0.91 -0.75 4.35 5.02 3minD1 LEU 369 HB2 0.09 0.04 -0.02 -0.04 1.64 1.70 3minD1 LEU 369 HB3 0.20 -0.00 -0.46 -0.04 1.64 1.33 3minD1 LEU 369 HG 0.03 -0.03 -0.09 -0.04 1.64 1.51 3minD1 LEU 369 HD13 0.04 0.02 -0.22 -0.04 0.93 0.72 3minD1 LEU 369 HD23 0.18 -0.01 -0.20 -0.04 0.89 0.83 3minD1 TRP 370 H 0.02 0.47 0.40 -0.55 7.97 8.31 3minD1 TRP 370 HA 0.19 0.39 0.78 -0.75 4.62 5.22 3minD1 TRP 370 HB2 0.14 -0.12 0.21 -0.04 3.23 3.42 3minD1 TRP 370 HB3 0.14 0.07 -0.03 -0.04 3.23 3.36 3minD1 TRP 370 HD1 0.12 -0.03 -0.06 -0.04 7.22 7.22 3minD1 TRP 370 HE1 0.13 -0.07 -0.01 -0.04 10.20 10.21 3minD1 TRP 370 HE3 0.13 -0.01 -0.32 -0.04 7.59 7.35 3minD1 TRP 370 HZ2 0.11 -0.12 -0.05 -0.04 7.44 7.33 3minD1 TRP 370 HZ3 0.10 0.10 -0.20 -0.04 7.13 7.09 3minD1 TRP 370 HH2 0.08 0.02 -0.09 -0.04 7.19 7.15 3minD1 GLY 371 H 0.41 0.33 0.36 -0.55 8.43 8.98 3minD1 GLY 371 HA2 0.25 0.01 0.35 -0.51 4.01 4.12 3minD1 GLY 371 HA3 0.30 0.14 0.84 -0.51 4.01 4.77 3minD1 ASP 372 H 0.17 0.12 0.18 -0.55 8.40 8.32 3minD1 ASP 372 HA -0.02 0.15 0.57 -0.75 4.63 4.58 3minD1 ASP 372 HB2 0.11 -0.01 0.13 -0.04 2.71 2.89 3minD1 ASP 372 HB3 -0.01 -0.02 0.06 -0.04 2.70 2.69 3minD1 PRO 373 HA -0.67 0.12 0.25 -0.51 4.44 3.64 3minD1 PRO 373 HB2 -0.64 0.05 0.01 -0.04 2.28 1.66 3minD1 PRO 373 HB3 -1.50 0.03 0.12 -0.04 2.02 0.63 3minD1 PRO 373 HG2 -0.04 -0.07 0.04 -0.04 2.03 1.92 3minD1 PRO 373 HG3 -0.24 0.20 0.08 -0.04 2.03 2.03 3minD1 PRO 373 HD2 -0.18 0.04 0.23 -0.04 3.68 3.73 3minD1 PRO 373 HD3 -0.35 0.16 0.08 -0.04 3.65 3.50 3minD1 ASP 374 H 0.16 0.10 -0.10 -0.55 8.40 8.01 3minD1 ASP 374 HA 0.34 0.11 0.44 -0.75 4.63 4.76 3minD1 ASP 374 HB2 0.20 -0.00 0.05 -0.04 2.71 2.92 3minD1 ASP 374 HB3 0.18 0.13 0.03 -0.04 2.70 3.00 3minD1 PHE 375 H 0.30 0.02 -0.26 -0.55 8.34 7.86 3minD1 PHE 375 HA 0.11 0.08 0.30 -0.75 4.62 4.35 3minD1 PHE 375 HB2 0.10 -0.02 0.04 -0.04 3.15 3.22 3minD1 PHE 375 HB3 0.09 0.02 0.11 -0.04 3.06 3.24 3minD1 PHE 375 HD2 0.07 -0.04 -0.09 -0.04 7.28 7.17 3minD1 PHE 375 HE2 -0.02 0.14 -0.09 -0.04 7.38 7.38 3minD1 PHE 375 HZ -0.03 0.07 -0.25 -0.04 7.32 7.07 3minD1 VAL 376 H 0.26 0.55 -0.18 -0.55 8.24 8.32 3minD1 VAL 376 HA -0.08 0.07 0.21 -0.75 4.13 3.57 3minD1 VAL 376 HB 0.33 -0.00 -0.09 -0.04 2.12 2.31 3minD1 VAL 376 HG13 0.38 0.02 -0.28 -0.04 0.97 1.05 3minD1 VAL 376 HG23 0.30 0.02 -0.33 -0.04 0.95 0.90 3minD1 MET 377 H 0.43 0.48 -0.14 -0.55 8.47 8.69 3minD1 MET 377 HA 0.13 0.06 0.33 -0.75 4.52 4.29 3minD1 MET 377 HB2 0.23 0.01 0.05 -0.04 2.15 2.41 3minD1 MET 377 HB3 0.25 -0.01 0.09 -0.04 2.03 2.32 3minD1 MET 377 HG2 0.38 0.16 0.17 -0.04 2.63 3.29 3minD1 MET 377 HG3 0.50 0.01 -0.09 -0.04 2.56 2.94 3minD1 MET 377 HE3 0.04 0.01 -0.06 -0.04 2.10 2.05 3minD1 GLY 378 H 0.22 0.46 -0.25 -0.55 8.43 8.31 3minD1 GLY 378 HA2 0.15 0.04 0.44 -0.51 4.01 4.12 3minD1 GLY 378 HA3 0.15 0.03 0.26 -0.51 4.01 3.95 3minD1 LEU 379 H -0.19 0.54 -0.15 -0.55 8.37 8.02 3minD1 LEU 379 HA -0.15 -0.01 0.38 -0.75 4.35 3.82 3minD1 LEU 379 HB2 -0.54 0.11 0.06 -0.04 1.64 1.23 3minD1 LEU 379 HB3 -0.21 0.06 -0.11 -0.04 1.64 1.35 3minD1 LEU 379 HG -0.47 -0.06 -0.07 -0.04 1.64 1.00 3minD1 LEU 379 HD13 -0.23 -0.00 -0.10 -0.04 0.93 0.56 3minD1 LEU 379 HD23 -0.16 -0.00 -0.06 -0.04 0.89 0.63 3minD1 VAL 380 H -0.06 0.60 -0.11 -0.55 8.24 8.13 3minD1 VAL 380 HA -0.06 0.06 0.37 -0.75 4.13 3.75 3minD1 VAL 380 HB -0.02 0.06 0.15 -0.04 2.12 2.26 3minD1 VAL 380 HG13 -0.05 0.01 -0.17 -0.04 0.97 0.72 3minD1 VAL 380 HG23 0.03 0.03 -0.08 -0.04 0.95 0.88 3minD1 LYS 381 H -0.20 0.61 -0.13 -0.55 8.42 8.15 3minD1 LYS 381 HA -0.28 0.05 0.30 -0.75 4.32 3.64 3minD1 LYS 381 HB2 -0.96 0.06 0.13 -0.04 1.87 1.06 3minD1 LYS 381 HB3 -0.81 0.09 0.17 -0.04 1.79 1.20 3minD1 LYS 381 HG2 -2.44 -0.03 0.01 -0.04 1.46 -1.04 3minD1 LYS 381 HG3 -0.72 -0.10 -0.18 -0.04 1.46 0.42 3minD1 LYS 381 HD2 -0.36 0.04 0.05 -0.04 1.69 1.38 3minD1 LYS 381 HD3 -0.53 0.03 0.02 -0.04 1.68 1.16 3minD1 LYS 381 HE2 -0.13 0.08 -0.00 -0.04 2.99 2.89 3minD1 LYS 381 HE3 -1.04 -0.11 0.00 -0.04 2.99 1.80 3minD1 PHE 382 H -0.10 0.58 -0.20 -0.55 8.34 8.06 3minD1 PHE 382 HA -0.22 -0.11 0.43 -0.75 4.62 3.96 3minD1 PHE 382 HB2 -0.21 -0.03 0.05 -0.04 3.15 2.93 3minD1 PHE 382 HB3 -0.20 0.14 0.06 -0.04 3.06 3.01 3minD1 PHE 382 HD2 -0.15 -0.04 0.01 -0.04 7.28 7.06 3minD1 PHE 382 HE2 -0.08 -0.02 -0.02 -0.04 7.38 7.22 3minD1 PHE 382 HZ -0.06 0.07 -0.06 -0.04 7.32 7.24 3minD1 LEU 383 H -0.14 0.64 -0.21 -0.55 8.37 8.11 3minD1 LEU 383 HA -0.35 -0.02 0.34 -0.75 4.35 3.56 3minD1 LEU 383 HB2 -0.12 0.15 0.11 -0.04 1.64 1.74 3minD1 LEU 383 HB3 -0.10 -0.01 -0.20 -0.04 1.64 1.29 3minD1 LEU 383 HG -0.23 0.16 -0.02 -0.04 1.64 1.51 3minD1 LEU 383 HD13 -0.15 -0.02 -0.21 -0.04 0.93 0.52 3minD1 LEU 383 HD23 -0.54 -0.02 -0.11 -0.04 0.89 0.17 3minD1 LEU 384 H -0.14 0.55 -0.16 -0.55 8.37 8.07 3minD1 LEU 384 HA -0.12 0.20 0.41 -0.75 4.35 4.08 3minD1 LEU 384 HB2 -0.10 0.08 0.11 -0.04 1.64 1.69 3minD1 LEU 384 HB3 -0.02 -0.07 0.02 -0.04 1.64 1.53 3minD1 LEU 384 HG -0.06 0.16 -0.03 -0.04 1.64 1.66 3minD1 LEU 384 HD13 -0.04 -0.03 -0.19 -0.04 0.93 0.64 3minD1 LEU 384 HD23 0.04 0.02 -0.17 -0.04 0.89 0.74 3minD1 GLU 385 H -0.17 0.40 -0.15 -0.55 8.60 8.14 3minD1 GLU 385 HA -0.11 0.05 0.38 -0.75 4.29 3.85 3minD1 GLU 385 HB2 -0.08 0.08 0.12 -0.04 2.09 2.18 3minD1 GLU 385 HB3 -0.05 -0.08 0.11 -0.04 1.99 1.94 3minD1 GLU 385 HG2 -0.08 -0.01 0.07 -0.04 2.34 2.28 3minD1 GLU 385 HG3 -0.13 0.33 0.11 -0.04 2.34 2.60 3minD1 LEU 386 H -0.34 0.39 -0.39 -0.55 8.37 7.48 3minD1 LEU 386 HA -0.23 0.07 0.76 -0.75 4.35 4.19 3minD1 LEU 386 HB2 -0.39 0.12 0.10 -0.04 1.64 1.43 3minD1 LEU 386 HB3 -0.26 -0.04 0.07 -0.04 1.64 1.36 3minD1 LEU 386 HG -1.22 0.10 -0.04 -0.04 1.64 0.44 3minD1 LEU 386 HD13 -0.65 -0.03 -0.09 -0.04 0.93 0.12 3minD1 LEU 386 HD23 -0.35 -0.01 -0.03 -0.04 0.89 0.45 3minD1 GLY 387 H -0.41 0.41 -0.29 -0.55 8.43 7.60 3minD1 GLY 387 HA2 -1.50 0.03 0.32 -0.51 4.01 2.35 3minD1 GLY 387 HA3 -0.49 0.03 0.56 -0.51 4.01 3.60 3minD1 CYS 388 H -0.29 0.53 0.06 -0.55 8.50 8.25 3minD1 CYS 388 HA -0.04 0.06 0.79 -0.75 4.58 4.63 3minD1 CYS 388 HB2 -0.02 -0.10 -0.05 -0.04 2.97 2.75 3minD1 CYS 388 HB3 0.38 0.13 0.03 -0.04 2.97 3.47 3minD1 GLU 389 H 0.09 0.70 0.14 -0.55 8.60 8.98 3minD1 GLU 389 HA 0.09 0.33 0.93 -0.75 4.29 4.89 3minD1 GLU 389 HB2 0.03 0.01 0.06 -0.04 2.09 2.15 3minD1 GLU 389 HB3 0.03 -0.04 -0.05 -0.04 1.99 1.90 3minD1 GLU 389 HG2 0.12 0.26 0.03 -0.04 2.34 2.71 3minD1 GLU 389 HG3 0.17 -0.08 -0.28 -0.04 2.34 2.10 3minD1 PRO 390 HA 0.14 0.07 0.48 -0.51 4.44 4.62 3minD1 PRO 390 HB2 0.05 -0.03 0.09 -0.04 2.28 2.36 3minD1 PRO 390 HB3 0.04 -0.05 -0.02 -0.04 2.02 1.95 3minD1 PRO 390 HG2 0.01 -0.02 -0.02 -0.04 2.03 1.96 3minD1 PRO 390 HG3 -0.01 0.02 -0.05 -0.04 2.03 1.95 3minD1 PRO 390 HD2 0.04 0.14 0.03 -0.04 3.68 3.85 3minD1 PRO 390 HD3 0.05 0.32 0.13 -0.04 3.65 4.11 3minD1 VAL 391 H 0.02 0.31 0.11 -0.55 8.24 8.14 3minD1 VAL 391 HA 0.01 0.04 0.17 -0.75 4.13 3.60 3minD1 VAL 391 HB -0.28 0.03 0.11 -0.04 2.12 1.94 3minD1 VAL 391 HG13 -0.31 0.05 -0.06 -0.04 0.97 0.61 3minD1 VAL 391 HG23 -0.05 0.02 -0.05 -0.04 0.95 0.83 3minD1 HIS 392 H 0.08 0.42 0.13 -0.55 8.41 8.49 3minD1 HIS 392 HA 0.30 0.24 1.10 -0.75 4.63 5.52 3minD1 HIS 392 HB2 0.17 -0.17 0.25 -0.04 3.26 3.46 3minD1 HIS 392 HB3 0.15 -0.07 0.02 -0.04 3.20 3.26 3minD1 HIS 392 HD2 0.05 -0.11 -0.14 -0.04 6.97 6.72 3minD1 HIS 392 HE1 0.04 -0.02 -0.01 -0.04 7.75 7.71 3minD1 ILE 393 H 0.37 0.66 0.24 -0.55 8.25 8.97 3minD1 ILE 393 HA 0.29 0.13 0.83 -0.75 4.18 4.68 3minD1 ILE 393 HB 0.15 0.02 0.09 -0.04 1.89 2.11 3minD1 ILE 393 HG12 0.14 -0.06 -0.21 -0.04 1.49 1.32 3minD1 ILE 393 HG13 0.16 0.12 -0.50 -0.04 1.21 0.95 3minD1 ILE 393 HG23 0.23 -0.05 -0.18 -0.04 0.93 0.89 3minD1 ILE 393 HD13 0.04 -0.02 -0.14 -0.04 0.88 0.72 3minD1 LEU 394 H 0.36 0.71 0.34 -0.55 8.37 9.24 3minD1 LEU 394 HA 0.34 0.23 1.05 -0.75 4.35 5.22 3minD1 LEU 394 HB2 0.17 0.06 -0.11 -0.04 1.64 1.72 3minD1 LEU 394 HB3 0.26 0.03 0.15 -0.04 1.64 2.02 3minD1 LEU 394 HG 0.07 0.02 -0.12 -0.04 1.64 1.56 3minD1 LEU 394 HD13 -0.13 0.02 -0.23 -0.04 0.93 0.55 3minD1 LEU 394 HD23 -0.00 -0.04 -0.20 -0.04 0.89 0.60 3minD1 CYS 395 H 0.21 0.81 0.23 -0.55 8.50 9.21 3minD1 CYS 395 HA 0.12 0.15 0.80 -0.75 4.58 4.90 3minD1 CYS 395 HB2 -0.03 0.09 -0.16 -0.04 2.97 2.84 3minD1 CYS 395 HB3 -0.14 0.00 0.15 -0.04 2.97 2.94 3minD1 HIS 396 H 0.19 0.22 0.17 -0.55 8.41 8.45 3minD1 HIS 396 HA 0.03 0.09 0.45 -0.75 4.63 4.45 3minD1 HIS 396 HB2 0.03 0.02 0.22 -0.04 3.26 3.49 3minD1 HIS 396 HB3 0.02 0.01 0.02 -0.04 3.20 3.21 3minD1 HIS 396 HD2 0.01 -0.07 0.04 -0.04 6.97 6.90 3minD1 HIS 396 HE1 -0.02 -0.03 -0.09 -0.04 7.75 7.56 3minD1 ASN 397 H 0.01 0.10 -0.13 -0.55 8.53 7.96 3minD1 ASN 397 HA -0.03 0.29 0.77 -0.75 4.76 5.03 3minD1 ASN 397 HB2 -0.13 -0.06 0.19 -0.04 2.88 2.83 3minD1 ASN 397 HB3 -0.11 0.03 0.03 -0.04 2.79 2.70 3minD1 ASN 397 HD21 -0.22 -0.02 0.08 -0.04 7.03 6.84 3minD1 ASN 397 HD22 -0.36 -0.14 0.10 -0.04 7.74 7.30 3minD1 GLY 398 H -0.08 0.42 -0.37 -0.55 8.43 7.85 3minD1 GLY 398 HA2 -0.41 0.04 0.76 -0.51 4.01 3.89 3minD1 GLY 398 HA3 -0.41 0.07 0.33 -0.51 4.01 3.48 3minD1 ASN 399 H 0.08 0.07 0.24 -0.55 8.53 8.38 3minD1 ASN 399 HA 0.10 0.36 1.05 -0.75 4.76 5.51 3minD1 ASN 399 HB2 0.13 0.01 0.18 -0.04 2.88 3.16 3minD1 ASN 399 HB3 0.10 0.11 -0.02 -0.04 2.79 2.95 3minD1 ASN 399 HD21 0.42 0.04 0.06 -0.04 7.03 7.51 3minD1 ASN 399 HD22 0.19 0.07 0.06 -0.04 7.74 8.02 3minD1 LYS 400 H 0.11 0.25 0.18 -0.55 8.42 8.41 3minD1 LYS 400 HA 0.10 0.11 0.40 -0.75 4.32 4.17 3minD1 LYS 400 HB2 0.09 -0.02 0.18 -0.04 1.87 2.07 3minD1 LYS 400 HB3 0.07 0.09 0.04 -0.04 1.79 1.94 3minD1 LYS 400 HG2 0.07 0.05 0.08 -0.04 1.46 1.62 3minD1 LYS 400 HG3 0.08 -0.02 0.12 -0.04 1.46 1.60 3minD1 LYS 400 HD2 0.06 -0.01 0.05 -0.04 1.69 1.75 3minD1 LYS 400 HD3 0.05 0.03 0.04 -0.04 1.68 1.76 3minD1 LYS 400 HE2 0.05 0.04 0.03 -0.04 2.99 3.06 3minD1 LYS 400 HE3 0.05 -0.00 0.04 -0.04 2.99 3.04 3minD1 ARG 401 H 0.19 0.08 -0.14 -0.55 8.46 8.04 3minD1 ARG 401 HA 0.13 0.16 0.40 -0.75 4.34 4.27 3minD1 ARG 401 HB2 0.51 -0.06 0.03 -0.04 1.90 2.33 3minD1 ARG 401 HB3 0.39 0.08 0.02 -0.04 1.80 2.24 3minD1 ARG 401 HG2 0.15 0.08 0.02 -0.04 1.67 1.88 3minD1 ARG 401 HG3 0.18 -0.08 0.06 -0.04 1.67 1.79 3minD1 ARG 401 HD2 0.20 0.04 -0.00 -0.04 3.22 3.42 3minD1 ARG 401 HD3 0.12 0.06 0.01 -0.04 3.22 3.37 3minD1 TRP 402 H 0.19 0.07 -0.17 -0.55 7.97 7.51 3minD1 TRP 402 HA -1.30 0.08 0.54 -0.75 4.62 3.19 3minD1 TRP 402 HB2 -0.74 -0.03 0.16 -0.04 3.23 2.58 3minD1 TRP 402 HB3 -0.28 0.10 0.24 -0.04 3.23 3.25 3minD1 TRP 402 HD1 -2.51 -0.01 0.01 -0.04 7.22 4.67 3minD1 TRP 402 HE1 -0.39 0.12 -0.10 -0.04 10.20 9.79 3minD1 TRP 402 HE3 -0.12 0.06 -0.15 -0.04 7.59 7.34 3minD1 TRP 402 HZ2 -0.05 -0.01 -0.03 -0.04 7.44 7.31 3minD1 TRP 402 HZ3 -0.01 0.08 -0.19 -0.04 7.13 6.97 3minD1 TRP 402 HH2 0.02 0.08 -0.22 -0.04 7.19 7.03 3minD1 LYS 403 H 0.13 0.48 -0.08 -0.55 8.42 8.40 3minD1 LYS 403 HA -0.43 -0.00 0.27 -0.75 4.32 3.41 3minD1 LYS 403 HB2 0.15 -0.06 -0.05 -0.04 1.87 1.87 3minD1 LYS 403 HB3 0.04 0.09 0.10 -0.04 1.79 1.98 3minD1 LYS 403 HG2 -0.06 0.05 -0.18 -0.04 1.46 1.23 3minD1 LYS 403 HG3 -0.10 -0.04 -0.00 -0.04 1.46 1.28 3minD1 LYS 403 HD2 0.02 -0.01 -0.12 -0.04 1.69 1.54 3minD1 LYS 403 HD3 0.04 -0.06 -0.03 -0.04 1.68 1.59 3minD1 LYS 403 HE2 -0.04 0.06 0.05 -0.04 2.99 3.02 3minD1 LYS 403 HE3 -0.03 -0.02 -0.00 -0.04 2.99 2.90 3minD1 LYS 404 H -0.07 0.36 -0.27 -0.55 8.42 7.88 3minD1 LYS 404 HA -0.08 0.07 0.43 -0.75 4.32 3.98 3minD1 LYS 404 HB2 0.01 0.07 0.20 -0.04 1.87 2.10 3minD1 LYS 404 HB3 -0.01 0.01 -0.03 -0.04 1.79 1.71 3minD1 LYS 404 HG2 -0.01 0.01 0.04 -0.04 1.46 1.46 3minD1 LYS 404 HG3 0.01 0.03 0.05 -0.04 1.46 1.51 3minD1 LYS 404 HD2 0.04 -0.05 0.01 -0.04 1.69 1.65 3minD1 LYS 404 HD3 0.02 0.01 -0.00 -0.04 1.68 1.67 3minD1 LYS 404 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.95 3minD1 LYS 404 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.96 3minD1 ALA 405 H -0.19 0.45 -0.06 -0.55 8.40 8.05 3minD1 ALA 405 HA -0.04 0.03 0.32 -0.75 4.34 3.90 3minD1 ALA 405 HB3 -0.17 0.01 0.13 -0.04 1.41 1.34 3minD1 VAL 406 H -0.63 0.53 -0.19 -0.55 8.24 7.39 3minD1 VAL 406 HA -0.26 0.01 0.42 -0.75 4.13 3.56 3minD1 VAL 406 HB -0.72 0.10 0.06 -0.04 2.12 1.52 3minD1 VAL 406 HG13 -0.27 -0.00 -0.12 -0.04 0.97 0.55 3minD1 VAL 406 HG23 -1.43 0.00 -0.03 -0.04 0.95 -0.55 3minD1 ASP 407 H -0.24 0.59 -0.05 -0.55 8.40 8.16 3minD1 ASP 407 HA -0.11 0.04 0.40 -0.75 4.63 4.21 3minD1 ASP 407 HB2 -0.10 0.10 0.23 -0.04 2.71 2.90 3minD1 ASP 407 HB3 -0.07 -0.02 0.08 -0.04 2.70 2.65 3minD1 ALA 408 H -0.09 0.47 -0.33 -0.55 8.40 7.90 3minD1 ALA 408 HA -0.02 0.03 0.39 -0.75 4.34 3.98 3minD1 ALA 408 HB3 -0.01 0.03 0.05 -0.04 1.41 1.45 3minD1 ILE 409 H -0.04 0.32 -0.20 -0.55 8.25 7.77 3minD1 ILE 409 HA 0.05 0.02 0.53 -0.75 4.18 4.02 3minD1 ILE 409 HB -0.02 0.13 0.22 -0.04 1.89 2.17 3minD1 ILE 409 HG12 0.25 -0.05 0.02 -0.04 1.49 1.66 3minD1 ILE 409 HG13 0.08 0.13 0.05 -0.04 1.21 1.43 3minD1 ILE 409 HG23 0.00 -0.02 -0.10 -0.04 0.93 0.77 3minD1 ILE 409 HD13 0.25 -0.05 -0.07 -0.04 0.88 0.96 3minD1 LEU 410 H -0.05 0.53 -0.09 -0.55 8.37 8.21 3minD1 LEU 410 HA -0.02 -0.02 0.32 -0.75 4.35 3.89 3minD1 LEU 410 HB2 -0.05 0.12 0.18 -0.04 1.64 1.85 3minD1 LEU 410 HB3 -0.03 0.09 0.03 -0.04 1.64 1.69 3minD1 LEU 410 HG -0.07 0.07 -0.03 -0.04 1.64 1.57 3minD1 LEU 410 HD13 -0.06 0.01 -0.15 -0.04 0.93 0.69 3minD1 LEU 410 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 3minD1 ALA 411 H -0.03 0.55 -0.11 -0.55 8.40 8.27 3minD1 ALA 411 HA -0.02 0.02 0.28 -0.75 4.34 3.87 3minD1 ALA 411 HB3 -0.01 0.02 0.06 -0.04 1.41 1.43 3minD1 ALA 412 H 0.00 0.33 -0.53 -0.55 8.40 7.65 3minD1 ALA 412 HA 0.01 0.04 0.58 -0.75 4.34 4.22 3minD1 ALA 412 HB3 0.02 0.01 0.13 -0.04 1.41 1.53 3minD1 SER 413 H 0.00 0.59 -0.30 -0.55 8.46 8.20 3minD1 SER 413 HA 0.03 0.18 0.84 -0.75 4.49 4.78 3minD1 SER 413 HB2 0.04 0.07 -0.15 -0.04 3.95 3.87 3minD1 SER 413 HB3 0.04 0.01 0.07 -0.04 3.93 4.01 3minD1 PRO 414 HA -0.11 0.09 0.50 -0.51 4.44 4.41 3minD1 PRO 414 HB2 -0.46 0.04 0.05 -0.04 2.28 1.87 3minD1 PRO 414 HB3 -0.20 0.03 0.12 -0.04 2.02 1.93 3minD1 PRO 414 HG2 -0.09 0.04 0.08 -0.04 2.03 2.02 3minD1 PRO 414 HG3 -0.07 0.05 0.06 -0.04 2.03 2.03 3minD1 PRO 414 HD2 0.00 0.10 0.23 -0.04 3.68 3.97 3minD1 PRO 414 HD3 -0.01 0.21 0.17 -0.04 3.65 3.98 3minD1 TYR 415 H 0.01 0.09 -0.30 -0.55 8.29 7.55 3minD1 TYR 415 HA -0.04 0.12 0.43 -0.75 4.56 4.31 3minD1 TYR 415 HB2 -0.05 -0.05 0.05 -0.04 3.06 2.97 3minD1 TYR 415 HB3 -0.05 0.29 -0.02 -0.04 2.98 3.16 3minD1 TYR 415 HD2 -0.08 -0.00 -0.09 -0.04 7.15 6.94 3minD1 TYR 415 HE2 -0.20 0.00 0.01 -0.04 6.85 6.62 3minD1 GLY 416 H 0.02 0.50 -0.29 -0.55 8.43 8.12 3minD1 GLY 416 HA2 0.02 0.06 0.61 -0.51 4.01 4.19 3minD1 GLY 416 HA3 0.00 0.12 0.36 -0.51 4.01 3.99 3minD1 LYS 417 H -0.03 0.27 -0.35 -0.55 8.42 7.75 3minD1 LYS 417 HA -0.02 0.02 0.19 -0.75 4.32 3.76 3minD1 LYS 417 HB2 -0.06 0.25 0.13 -0.04 1.87 2.16 3minD1 LYS 417 HB3 -0.04 -0.03 -0.05 -0.04 1.79 1.64 3minD1 LYS 417 HG2 -0.05 -0.04 0.05 -0.04 1.46 1.38 3minD1 LYS 417 HG3 -0.03 -0.04 0.06 -0.04 1.46 1.40 3minD1 LYS 417 HD2 -0.03 0.03 -0.03 -0.04 1.69 1.61 3minD1 LYS 417 HD3 -0.06 0.03 0.14 -0.04 1.68 1.74 3minD1 LYS 417 HE2 -0.05 -0.03 0.02 -0.04 2.99 2.89 3minD1 LYS 417 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.88 3minD1 ASN 418 H -0.00 0.14 -0.41 -0.55 8.53 7.71 3minD1 ASN 418 HA -0.00 0.18 0.80 -0.75 4.76 4.98 3minD1 ASN 418 HB2 -0.00 0.01 -0.03 -0.04 2.88 2.82 3minD1 ASN 418 HB3 0.00 -0.00 0.12 -0.04 2.79 2.87 3minD1 ASN 418 HD21 -0.03 -0.00 -0.07 -0.04 7.03 6.88 3minD1 ASN 418 HD22 -0.01 0.06 -0.08 -0.04 7.74 7.66 3minD1 ALA 419 H 0.00 0.49 -0.20 -0.55 8.40 8.14 3minD1 ALA 419 HA 0.05 0.26 0.82 -0.75 4.34 4.72 3minD1 ALA 419 HB3 0.02 -0.01 -0.06 -0.04 1.41 1.32 3minD1 THR 420 H 0.11 0.59 0.32 -0.55 8.28 8.74 3minD1 THR 420 HA -0.11 0.11 0.89 -0.75 4.39 4.53 3minD1 THR 420 HB -0.05 -0.03 0.08 -0.04 4.32 4.28 3minD1 THR 420 HG23 -0.42 -0.00 -0.03 -0.04 1.22 0.73 3minD1 VAL 421 H -0.21 0.16 0.15 -0.55 8.24 7.79 3minD1 VAL 421 HA 0.03 0.26 0.89 -0.75 4.13 4.55 3minD1 VAL 421 HB -0.12 -0.01 0.10 -0.04 2.12 2.04 3minD1 VAL 421 HG13 0.06 -0.04 -0.20 -0.04 0.97 0.75 3minD1 VAL 421 HG23 -0.13 0.01 -0.13 -0.04 0.95 0.65 3minD1 TYR 422 H 0.29 0.68 0.37 -0.55 8.29 9.07 3minD1 TYR 422 HA 0.09 0.20 0.96 -0.75 4.56 5.06 3minD1 TYR 422 HB2 0.10 -0.12 0.17 -0.04 3.06 3.17 3minD1 TYR 422 HB3 0.04 -0.00 -0.00 -0.04 2.98 2.98 3minD1 TYR 422 HD2 0.17 0.07 -0.09 -0.04 7.15 7.26 3minD1 TYR 422 HE2 0.05 0.05 -0.01 -0.04 6.85 6.90 3minD1 ILE 423 H 0.15 0.26 0.15 -0.55 8.25 8.25 3minD1 ILE 423 HA 0.16 0.32 1.00 -0.75 4.18 4.90 3minD1 ILE 423 HB 0.12 0.19 -0.02 -0.04 1.89 2.14 3minD1 ILE 423 HG12 0.12 0.03 -0.00 -0.04 1.49 1.59 3minD1 ILE 423 HG13 0.10 0.08 -0.07 -0.04 1.21 1.28 3minD1 ILE 423 HG23 0.33 -0.02 -0.23 -0.04 0.93 0.96 3minD1 ILE 423 HD13 0.11 -0.00 -0.22 -0.04 0.88 0.73 3minD1 GLY 424 H 0.12 0.31 0.31 -0.55 8.43 8.62 3minD1 GLY 424 HA2 0.21 0.11 0.49 -0.51 4.01 4.30 3minD1 GLY 424 HA3 0.08 0.06 0.40 -0.51 4.01 4.04 3minD1 LYS 425 H -0.03 -0.01 -0.69 -0.55 8.42 7.14 3minD1 LYS 425 HA -0.22 0.23 0.78 -0.75 4.32 4.36 3minD1 LYS 425 HB2 -0.05 -0.06 -0.14 -0.04 1.87 1.57 3minD1 LYS 425 HB3 -0.30 -0.01 -0.01 -0.04 1.79 1.43 3minD1 LYS 425 HG2 -0.41 0.02 -0.04 -0.04 1.46 0.99 3minD1 LYS 425 HG3 -1.33 0.03 0.02 -0.04 1.46 0.13 3minD1 LYS 425 HD2 -0.16 0.00 -0.45 -0.04 1.69 1.04 3minD1 LYS 425 HD3 0.03 0.05 -0.08 -0.04 1.68 1.63 3minD1 LYS 425 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 3minD1 LYS 425 HE3 0.12 -0.02 0.01 -0.04 2.99 3.05 3minD1 ASP 426 H 0.10 0.17 0.16 -0.55 8.40 8.28 3minD1 ASP 426 HA -0.29 0.14 0.99 -0.75 4.63 4.72 3minD1 ASP 426 HB2 -0.10 0.14 -0.05 -0.04 2.71 2.66 3minD1 ASP 426 HB3 -0.34 0.01 -0.11 -0.04 2.70 2.21 3minD1 LEU 427 H -0.14 0.67 0.29 -0.55 8.37 8.65 3minD1 LEU 427 HA -0.32 0.03 0.23 -0.75 4.35 3.54 3minD1 LEU 427 HB2 -0.14 0.15 0.14 -0.04 1.64 1.75 3minD1 LEU 427 HB3 -0.29 -0.00 0.04 -0.04 1.64 1.35 3minD1 LEU 427 HG -0.31 -0.01 -0.02 -0.04 1.64 1.26 3minD1 LEU 427 HD13 -0.14 -0.01 -0.12 -0.04 0.93 0.62 3minD1 LEU 427 HD23 -1.46 -0.01 -0.11 -0.04 0.89 -0.73 3minD1 TRP 428 H 0.06 0.30 -0.13 -0.55 7.97 7.66 3minD1 TRP 428 HA -0.10 0.15 0.71 -0.75 4.62 4.62 3minD1 TRP 428 HB2 -0.15 -0.04 -0.06 -0.04 3.23 2.94 3minD1 TRP 428 HB3 -0.25 0.01 -0.01 -0.04 3.23 2.94 3minD1 TRP 428 HD1 -0.19 0.02 -0.14 -0.04 7.22 6.87 3minD1 TRP 428 HE1 0.23 0.04 -0.04 -0.04 10.20 10.40 3minD1 TRP 428 HE3 -0.05 -0.06 -0.08 -0.04 7.59 7.36 3minD1 TRP 428 HZ2 -0.01 0.03 -0.03 -0.04 7.44 7.39 3minD1 TRP 428 HZ3 0.01 -0.00 -0.06 -0.04 7.13 7.04 3minD1 TRP 428 HH2 0.01 0.03 -0.04 -0.04 7.19 7.14 3minD1 HIS 429 H -0.10 0.12 -0.18 -0.55 8.41 7.70 3minD1 HIS 429 HA -0.23 0.13 0.49 -0.75 4.63 4.26 3minD1 HIS 429 HB2 -0.35 0.16 0.23 -0.04 3.26 3.26 3minD1 HIS 429 HB3 -0.61 0.05 -0.01 -0.04 3.20 2.59 3minD1 HIS 429 HD2 -1.11 0.01 -0.17 -0.04 6.97 5.66 3minD1 HIS 429 HE1 -0.26 0.12 0.06 -0.04 7.75 7.62 3minD1 LEU 430 H -0.15 0.27 -0.09 -0.55 8.37 7.85 3minD1 LEU 430 HA -0.17 0.06 0.21 -0.75 4.35 3.70 3minD1 LEU 430 HB2 -0.21 -0.03 -0.04 -0.04 1.64 1.31 3minD1 LEU 430 HB3 -0.30 0.05 0.01 -0.04 1.64 1.37 3minD1 LEU 430 HG -0.08 0.06 -0.19 -0.04 1.64 1.39 3minD1 LEU 430 HD13 0.05 0.00 -0.09 -0.04 0.93 0.85 3minD1 LEU 430 HD23 -0.28 -0.02 -0.16 -0.04 0.89 0.39 3minD1 ARG 431 H -0.25 0.31 -0.40 -0.55 8.46 7.58 3minD1 ARG 431 HA -0.27 0.01 0.32 -0.75 4.34 3.64 3minD1 ARG 431 HB2 -0.39 0.04 0.18 -0.04 1.90 1.69 3minD1 ARG 431 HB3 -0.74 0.13 0.08 -0.04 1.80 1.23 3minD1 ARG 431 HG2 -0.25 0.07 -0.05 -0.04 1.67 1.41 3minD1 ARG 431 HG3 -0.24 -0.09 0.01 -0.04 1.67 1.32 3minD1 ARG 431 HD2 -0.38 -0.03 -0.05 -0.04 3.22 2.71 3minD1 ARG 431 HD3 -1.85 -0.08 -0.01 -0.04 3.22 1.24 3minD1 SER 432 H -0.24 0.32 -0.25 -0.55 8.46 7.74 3minD1 SER 432 HA 0.04 0.12 0.41 -0.75 4.49 4.30 3minD1 SER 432 HB2 0.05 0.14 0.17 -0.04 3.95 4.27 3minD1 SER 432 HB3 0.01 -0.06 -0.00 -0.04 3.93 3.83 3minD1 LEU 433 H -0.11 0.34 -0.14 -0.55 8.37 7.91 3minD1 LEU 433 HA -0.19 -0.02 0.27 -0.75 4.35 3.66 3minD1 LEU 433 HB2 -0.37 0.06 0.03 -0.04 1.64 1.32 3minD1 LEU 433 HB3 -1.06 0.04 -0.02 -0.04 1.64 0.56 3minD1 LEU 433 HG -0.13 0.07 -0.06 -0.04 1.64 1.48 3minD1 LEU 433 HD13 -0.63 -0.03 -0.11 -0.04 0.93 0.12 3minD1 LEU 433 HD23 -0.38 0.00 -0.05 -0.04 0.89 0.42 3minD1 VAL 434 H -0.15 0.44 -0.32 -0.55 8.24 7.65 3minD1 VAL 434 HA 0.08 0.21 0.54 -0.75 4.13 4.21 3minD1 VAL 434 HB -0.09 0.03 0.04 -0.04 2.12 2.06 3minD1 VAL 434 HG13 0.07 0.01 -0.09 -0.04 0.97 0.92 3minD1 VAL 434 HG23 -0.36 0.01 -0.08 -0.04 0.95 0.48 3minD1 PHE 435 H -0.04 0.37 -0.28 -0.55 8.34 7.84 3minD1 PHE 435 HA -0.09 0.14 0.81 -0.75 4.62 4.73 3minD1 PHE 435 HB2 -0.19 0.09 0.27 -0.04 3.15 3.28 3minD1 PHE 435 HB3 -0.20 0.10 0.07 -0.04 3.06 2.99 3minD1 PHE 435 HD2 -0.25 0.03 -0.04 -0.04 7.28 6.98 3minD1 PHE 435 HE2 -0.17 -0.05 -0.09 -0.04 7.38 7.02 3minD1 PHE 435 HZ 0.01 -0.04 -0.44 -0.04 7.32 6.81 3minD1 THR 436 H 0.04 0.45 0.06 -0.55 8.28 8.28 3minD1 THR 436 HA 0.00 0.10 0.56 -0.75 4.39 4.30 3minD1 THR 436 HB -0.03 -0.10 0.04 -0.04 4.32 4.19 3minD1 THR 436 HG23 -0.05 -0.01 -0.13 -0.04 1.22 0.98 3minD1 ASP 437 H 0.06 0.42 -0.39 -0.55 8.40 7.94 3minD1 ASP 437 HA 0.06 0.08 0.58 -0.75 4.63 4.59 3minD1 ASP 437 HB2 0.08 -0.08 -0.15 -0.04 2.71 2.52 3minD1 ASP 437 HB3 0.29 0.06 0.15 -0.04 2.70 3.17 3minD1 LYS 438 H 0.06 0.12 -0.27 -0.55 8.42 7.77 3minD1 LYS 438 HA 0.03 0.20 0.34 -0.75 4.32 4.14 3minD1 LYS 438 HB2 0.07 0.06 0.07 -0.04 1.87 2.04 3minD1 LYS 438 HB3 0.05 -0.14 0.09 -0.04 1.79 1.74 3minD1 LYS 438 HG2 -0.03 0.23 -0.18 -0.04 1.46 1.44 3minD1 LYS 438 HG3 -0.00 0.08 0.05 -0.04 1.46 1.54 3minD1 LYS 438 HD2 0.17 -0.06 0.07 -0.04 1.69 1.84 3minD1 LYS 438 HD3 0.06 -0.14 0.00 -0.04 1.68 1.56 3minD1 LYS 438 HE2 -0.03 0.07 -0.48 -0.04 2.99 2.51 3minD1 LYS 438 HE3 -0.01 0.05 -0.23 -0.04 2.99 2.77 3minD1 PRO 439 HA -0.11 0.06 0.66 -0.51 4.44 4.55 3minD1 PRO 439 HB2 -0.08 -0.00 -0.16 -0.04 2.28 1.99 3minD1 PRO 439 HB3 -0.17 0.02 -0.12 -0.04 2.02 1.71 3minD1 PRO 439 HG2 0.02 0.00 -0.19 -0.04 2.03 1.81 3minD1 PRO 439 HG3 0.11 -0.09 -0.06 -0.04 2.03 1.95 3minD1 PRO 439 HD2 -0.01 0.13 0.18 -0.04 3.68 3.95 3minD1 PRO 439 HD3 0.12 0.25 0.22 -0.04 3.65 4.19 3minD1 ASP 440 H -0.22 0.38 0.29 -0.55 8.40 8.31 3minD1 ASP 440 HA -0.29 0.19 0.76 -0.75 4.63 4.53 3minD1 ASP 440 HB2 -0.21 0.03 0.24 -0.04 2.71 2.73 3minD1 ASP 440 HB3 -0.29 -0.03 0.08 -0.04 2.70 2.41 3minD1 PHE 441 H -0.13 0.36 0.29 -0.55 8.34 8.31 3minD1 PHE 441 HA 0.03 0.27 0.79 -0.75 4.62 4.95 3minD1 PHE 441 HB2 0.16 -0.09 -0.05 -0.04 3.15 3.12 3minD1 PHE 441 HB3 0.18 0.03 -0.01 -0.04 3.06 3.22 3minD1 PHE 441 HD2 -0.11 -0.03 -0.15 -0.04 7.28 6.94 3minD1 PHE 441 HE2 -0.03 -0.03 -0.06 -0.04 7.38 7.22 3minD1 PHE 441 HZ -0.03 0.01 -0.04 -0.04 7.32 7.22 3minD1 MET 442 H 0.26 0.68 0.29 -0.55 8.47 9.15 3minD1 MET 442 HA 0.29 0.29 1.06 -0.75 4.52 5.41 3minD1 MET 442 HB2 0.25 -0.14 -0.01 -0.04 2.15 2.21 3minD1 MET 442 HB3 0.50 -0.06 -0.09 -0.04 2.03 2.34 3minD1 MET 442 HG2 0.27 0.02 -0.11 -0.04 2.63 2.77 3minD1 MET 442 HG3 0.16 0.10 -0.25 -0.04 2.56 2.54 3minD1 MET 442 HE3 0.16 -0.01 -0.15 -0.04 2.10 2.07 3minD1 ILE 443 H 0.11 0.64 0.41 -0.55 8.25 8.86 3minD1 ILE 443 HA -0.04 0.28 1.01 -0.75 4.18 4.67 3minD1 ILE 443 HB -0.04 -0.05 0.18 -0.04 1.89 1.94 3minD1 ILE 443 HG12 -0.08 0.02 -0.06 -0.04 1.49 1.33 3minD1 ILE 443 HG13 0.10 0.02 -0.31 -0.04 1.21 0.97 3minD1 ILE 443 HG23 -0.05 -0.00 -0.04 -0.04 0.93 0.80 3minD1 ILE 443 HD13 -0.49 -0.01 -0.12 -0.04 0.88 0.22 3minD1 GLY 444 H -0.27 0.63 0.31 -0.55 8.43 8.55 3minD1 GLY 444 HA2 -1.12 0.16 0.65 -0.51 4.01 3.18 3minD1 GLY 444 HA3 -2.13 -0.03 0.30 -0.51 4.01 1.63 3minD1 ASN 445 H -0.45 0.06 0.07 -0.55 8.53 7.67 3minD1 ASN 445 HA -0.18 0.16 0.36 -0.75 4.76 4.35 3minD1 ASN 445 HB2 -0.28 0.24 -0.25 -0.04 2.88 2.55 3minD1 ASN 445 HB3 -0.16 -0.06 -0.22 -0.04 2.79 2.31 3minD1 ASN 445 HD21 0.49 -0.05 0.05 -0.04 7.03 7.48 3minD1 ASN 445 HD22 0.03 0.51 0.15 -0.04 7.74 8.39 3minD1 SER 446 H -0.31 0.60 0.25 -0.55 8.46 8.45 3minD1 SER 446 HA -0.07 0.12 0.22 -0.75 4.49 4.01 3minD1 SER 446 HB2 -0.41 0.09 0.12 -0.04 3.95 3.72 3minD1 SER 446 HB3 -0.14 0.07 0.12 -0.04 3.93 3.94 3minD1 TYR 447 H -0.07 0.11 -0.31 -0.55 8.29 7.47 3minD1 TYR 447 HA 0.27 0.08 0.33 -0.75 4.56 4.49 3minD1 TYR 447 HB2 0.24 -0.01 0.01 -0.04 3.06 3.26 3minD1 TYR 447 HB3 0.19 0.03 0.05 -0.04 2.98 3.20 3minD1 TYR 447 HD2 0.21 0.01 0.01 -0.04 7.15 7.34 3minD1 TYR 447 HE2 0.11 0.01 0.01 -0.04 6.85 6.94 3minD1 GLY 448 H 0.49 0.44 -0.38 -0.55 8.43 8.44 3minD1 GLY 448 HA2 0.32 0.03 0.32 -0.51 4.01 4.17 3minD1 GLY 448 HA3 0.64 0.11 0.17 -0.51 4.01 4.43 3minD1 LYS 449 H 0.01 0.54 -0.34 -0.55 8.42 8.08 3minD1 LYS 449 HA -0.01 0.05 0.30 -0.75 4.32 3.91 3minD1 LYS 449 HB2 -0.19 0.01 0.06 -0.04 1.87 1.71 3minD1 LYS 449 HB3 -0.15 -0.00 0.10 -0.04 1.79 1.70 3minD1 LYS 449 HG2 -0.74 0.06 0.05 -0.04 1.46 0.79 3minD1 LYS 449 HG3 -1.08 -0.01 -0.22 -0.04 1.46 0.11 3minD1 LYS 449 HD2 -0.23 -0.05 0.03 -0.04 1.69 1.41 3minD1 LYS 449 HD3 -0.45 -0.04 -0.03 -0.04 1.68 1.12 3minD1 LYS 449 HE2 -0.27 0.00 -0.04 -0.04 2.99 2.64 3minD1 LYS 449 HE3 -0.21 0.01 -0.02 -0.04 2.99 2.73 3minD1 PHE 450 H 0.04 0.34 -0.28 -0.55 8.34 7.90 3minD1 PHE 450 HA 0.09 0.07 0.46 -0.75 4.62 4.49 3minD1 PHE 450 HB2 0.13 0.13 0.12 -0.04 3.15 3.49 3minD1 PHE 450 HB3 0.13 0.00 0.05 -0.04 3.06 3.21 3minD1 PHE 450 HD2 0.14 0.06 0.05 -0.04 7.28 7.49 3minD1 PHE 450 HE2 0.14 -0.01 -0.03 -0.04 7.38 7.43 3minD1 PHE 450 HZ 0.09 -0.00 -0.03 -0.04 7.32 7.34 3minD1 ILE 451 H 0.17 0.23 -0.24 -0.55 8.25 7.87 3minD1 ILE 451 HA 0.04 0.05 0.39 -0.75 4.18 3.90 3minD1 ILE 451 HB 0.07 0.12 0.12 -0.04 1.89 2.17 3minD1 ILE 451 HG12 -0.06 0.02 -0.02 -0.04 1.49 1.39 3minD1 ILE 451 HG13 0.07 -0.08 0.00 -0.04 1.21 1.17 3minD1 ILE 451 HG23 -0.13 0.02 -0.12 -0.04 0.93 0.66 3minD1 ILE 451 HD13 -0.22 -0.01 -0.07 -0.04 0.88 0.53 3minD1 GLN 452 H 0.08 0.38 -0.07 -0.55 8.47 8.31 3minD1 GLN 452 HA 0.01 0.15 0.43 -0.75 4.36 4.20 3minD1 GLN 452 HB2 0.06 -0.02 0.11 -0.04 2.15 2.25 3minD1 GLN 452 HB3 0.03 0.03 0.13 -0.04 2.02 2.17 3minD1 GLN 452 HG2 0.03 -0.04 -0.20 -0.04 2.40 2.16 3minD1 GLN 452 HG3 0.02 0.21 -0.02 -0.04 2.39 2.56 3minD1 GLN 452 HE21 0.03 -0.00 0.01 -0.04 6.97 6.97 3minD1 GLN 452 HE22 0.02 0.05 -0.09 -0.04 7.69 7.63 3minD1 ARG 453 H 0.07 0.44 -0.26 -0.55 8.46 8.16 3minD1 ARG 453 HA 0.07 0.00 0.33 -0.75 4.34 3.99 3minD1 ARG 453 HB2 0.06 0.03 0.10 -0.04 1.90 2.05 3minD1 ARG 453 HB3 0.15 0.08 0.14 -0.04 1.80 2.13 3minD1 ARG 453 HG2 0.05 -0.02 0.01 -0.04 1.67 1.67 3minD1 ARG 453 HG3 0.09 -0.05 -0.02 -0.04 1.67 1.65 3minD1 ARG 453 HD2 0.04 0.00 -0.27 -0.04 3.22 2.95 3minD1 ARG 453 HD3 0.03 -0.04 -0.08 -0.04 3.22 3.09 3minD1 ASP 454 H 0.15 0.44 -0.19 -0.55 8.40 8.26 3minD1 ASP 454 HA 0.32 -0.03 0.42 -0.75 4.63 4.59 3minD1 ASP 454 HB2 0.13 0.13 0.20 -0.04 2.71 3.13 3minD1 ASP 454 HB3 0.45 -0.01 -0.01 -0.04 2.70 3.09 3minD1 THR 455 H 0.03 0.60 -0.04 -0.55 8.28 8.32 3minD1 THR 455 HA 0.24 0.03 0.27 -0.75 4.39 4.18 3minD1 THR 455 HB -0.02 0.38 -0.01 -0.04 4.32 4.63 3minD1 THR 455 HG23 -0.59 0.01 -0.02 -0.04 1.22 0.58 3minD1 LEU 456 H 0.12 0.58 -0.20 -0.55 8.37 8.32 3minD1 LEU 456 HA 0.12 0.05 0.20 -0.75 4.35 3.96 3minD1 LEU 456 HB2 0.06 -0.00 0.05 -0.04 1.64 1.71 3minD1 LEU 456 HB3 0.10 0.11 0.09 -0.04 1.64 1.90 3minD1 LEU 456 HG 0.09 -0.01 -0.27 -0.04 1.64 1.40 3minD1 LEU 456 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.89 3minD1 LEU 456 HD23 0.04 -0.02 -0.05 -0.04 0.89 0.81 3minD1 HIS 457 H 0.27 0.49 -0.25 -0.55 8.41 8.37 3minD1 HIS 457 HA 0.01 -0.05 0.32 -0.75 4.63 4.16 3minD1 HIS 457 HB2 -0.06 0.00 0.10 -0.04 3.26 3.26 3minD1 HIS 457 HB3 -0.06 0.18 0.08 -0.04 3.20 3.36 3minD1 HIS 457 HD2 -0.10 -0.01 0.04 -0.04 6.97 6.85 3minD1 HIS 457 HE1 -0.49 -0.07 -0.06 -0.04 7.75 7.09 3minD1 LYS 458 H 0.43 0.44 -0.29 -0.55 8.42 8.44 3minD1 LYS 458 HA 0.26 -0.05 0.48 -0.75 4.32 4.27 3minD1 LYS 458 HB2 0.33 -0.01 0.07 -0.04 1.87 2.22 3minD1 LYS 458 HB3 0.31 0.19 0.02 -0.04 1.79 2.27 3minD1 LYS 458 HG2 -0.26 -0.06 0.06 -0.04 1.46 1.17 3minD1 LYS 458 HG3 -0.23 -0.08 0.04 -0.04 1.46 1.15 3minD1 LYS 458 HD2 -0.35 0.01 0.02 -0.04 1.69 1.33 3minD1 LYS 458 HD3 -0.81 0.06 -0.02 -0.04 1.68 0.87 3minD1 LYS 458 HE2 -0.98 -0.06 -0.00 -0.04 2.99 1.91 3minD1 LYS 458 HE3 -0.50 -0.06 0.01 -0.04 2.99 2.39 3minD1 GLY 459 H 0.27 0.43 -0.38 -0.55 8.43 8.21 3minD1 GLY 459 HA2 0.12 -0.03 0.26 -0.51 4.01 3.85 3minD1 GLY 459 HA3 0.29 0.08 0.69 -0.51 4.01 4.56 3minD1 LYS 460 H 0.00 0.12 0.16 -0.55 8.42 8.15 3minD1 LYS 460 HA 0.01 0.08 0.37 -0.75 4.32 4.03 3minD1 LYS 460 HB2 -0.01 -0.01 0.17 -0.04 1.87 1.98 3minD1 LYS 460 HB3 -0.06 -0.02 0.14 -0.04 1.79 1.81 3minD1 LYS 460 HG2 -0.03 -0.00 0.01 -0.04 1.46 1.39 3minD1 LYS 460 HG3 -0.04 0.06 -0.05 -0.04 1.46 1.38 3minD1 LYS 460 HD2 0.00 0.00 0.08 -0.04 1.69 1.73 3minD1 LYS 460 HD3 -0.00 -0.03 0.03 -0.04 1.68 1.64 3minD1 LYS 460 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.93 3minD1 LYS 460 HE3 -0.02 0.05 0.02 -0.04 2.99 3.00 3minD1 GLU 461 H -0.28 0.05 -0.16 -0.55 8.60 7.66 3minD1 GLU 461 HA -0.18 0.15 0.37 -0.75 4.29 3.88 3minD1 GLU 461 HB2 -0.51 0.07 0.03 -0.04 2.09 1.64 3minD1 GLU 461 HB3 -0.22 0.01 0.11 -0.04 1.99 1.84 3minD1 GLU 461 HG2 -0.22 -0.00 0.02 -0.04 2.34 2.10 3minD1 GLU 461 HG3 -0.26 -0.13 0.06 -0.04 2.34 1.97 3minD1 PHE 462 H -0.08 0.44 -0.61 -0.55 8.34 7.53 3minD1 PHE 462 HA 0.00 0.20 0.88 -0.75 4.62 4.95 3minD1 PHE 462 HB2 0.10 0.21 -0.06 -0.04 3.15 3.36 3minD1 PHE 462 HB3 0.11 -0.02 0.09 -0.04 3.06 3.21 3minD1 PHE 462 HD2 0.05 0.07 -0.37 -0.04 7.28 6.99 3minD1 PHE 462 HE2 0.02 0.01 -0.03 -0.04 7.38 7.34 3minD1 PHE 462 HZ 0.01 -0.07 -0.04 -0.04 7.32 7.18 3minD1 GLU 463 H 0.03 0.28 -0.12 -0.55 8.60 8.24 3minD1 GLU 463 HA 0.04 -0.12 0.22 -0.75 4.29 3.68 3minD1 GLU 463 HB2 0.04 -0.04 0.02 -0.04 2.09 2.07 3minD1 GLU 463 HB3 -0.02 0.10 0.12 -0.04 1.99 2.15 3minD1 GLU 463 HG2 -0.01 0.02 -0.44 -0.04 2.34 1.86 3minD1 GLU 463 HG3 0.03 0.01 -0.04 -0.04 2.34 2.30 3minD1 VAL 464 H -0.04 0.07 0.12 -0.55 8.24 7.84 3minD1 VAL 464 HA -0.17 0.38 0.69 -0.75 4.13 4.27 3minD1 VAL 464 HB -0.06 -0.19 0.05 -0.04 2.12 1.89 3minD1 VAL 464 HG13 -0.02 -0.00 -0.42 -0.04 0.97 0.48 3minD1 VAL 464 HG23 -0.08 0.11 -0.09 -0.04 0.95 0.85 3minD1 PRO 465 HA 0.05 -0.04 0.58 -0.51 4.44 4.53 3minD1 PRO 465 HB2 0.39 -0.01 0.00 -0.04 2.28 2.62 3minD1 PRO 465 HB3 0.13 -0.03 0.08 -0.04 2.02 2.16 3minD1 PRO 465 HG2 -0.13 0.03 0.07 -0.04 2.03 1.96 3minD1 PRO 465 HG3 -0.06 -0.00 -0.04 -0.04 2.03 1.89 3minD1 PRO 465 HD2 -0.73 0.34 0.39 -0.04 3.68 3.63 3minD1 PRO 465 HD3 -0.30 0.41 0.19 -0.04 3.65 3.91 3minD1 LEU 466 H 0.09 0.09 0.15 -0.55 8.37 8.16 3minD1 LEU 466 HA 0.16 0.15 0.77 -0.75 4.35 4.67 3minD1 LEU 466 HB2 0.13 0.03 -0.12 -0.04 1.64 1.63 3minD1 LEU 466 HB3 0.07 -0.03 0.00 -0.04 1.64 1.63 3minD1 LEU 466 HG 0.02 -0.01 -0.61 -0.04 1.64 1.00 3minD1 LEU 466 HD13 0.09 -0.00 -0.26 -0.04 0.93 0.71 3minD1 LEU 466 HD23 0.05 -0.03 -0.33 -0.04 0.89 0.54 3minD1 ILE 467 H 0.08 0.71 0.27 -0.55 8.25 8.77 3minD1 ILE 467 HA 0.02 0.10 0.72 -0.75 4.18 4.27 3minD1 ILE 467 HB 0.03 0.02 0.23 -0.04 1.89 2.13 3minD1 ILE 467 HG12 -0.04 0.02 -0.10 -0.04 1.49 1.32 3minD1 ILE 467 HG13 0.19 0.06 -0.24 -0.04 1.21 1.18 3minD1 ILE 467 HG23 -0.05 -0.01 -0.17 -0.04 0.93 0.65 3minD1 ILE 467 HD13 -0.21 -0.00 -0.11 -0.04 0.88 0.51 3minD1 ARG 468 H -0.01 0.18 -0.00 -0.55 8.46 8.07 3minD1 ARG 468 HA -0.07 0.40 0.61 -0.75 4.34 4.52 3minD1 ARG 468 HB2 -0.01 0.02 0.12 -0.04 1.90 1.99 3minD1 ARG 468 HB3 -0.03 -0.08 -0.03 -0.04 1.80 1.62 3minD1 ARG 468 HG2 -0.05 -0.04 -0.24 -0.04 1.67 1.30 3minD1 ARG 468 HG3 -0.01 0.03 -0.24 -0.04 1.67 1.40 3minD1 ARG 468 HD2 -0.01 0.08 -0.07 -0.04 3.22 3.18 3minD1 ARG 468 HD3 -0.03 -0.11 -0.10 -0.04 3.22 2.93 3minD1 ILE 469 H -0.09 0.47 0.23 -0.55 8.25 8.31 3minD1 ILE 469 HA 0.13 0.10 0.58 -0.75 4.18 4.24 3minD1 ILE 469 HB 0.14 -0.01 0.01 -0.04 1.89 1.99 3minD1 ILE 469 HG12 0.01 0.10 -0.14 -0.04 1.49 1.43 3minD1 ILE 469 HG13 -0.01 -0.04 -0.60 -0.04 1.21 0.52 3minD1 ILE 469 HG23 0.19 -0.01 -0.07 -0.04 0.93 0.99 3minD1 ILE 469 HD13 -0.03 0.00 -0.09 -0.04 0.88 0.72 3minD1 GLY 470 H 0.16 0.28 0.01 -0.55 8.43 8.34 3minD1 GLY 470 HA2 -0.60 -0.02 0.16 -0.51 4.01 3.04 3minD1 GLY 470 HA3 -0.32 0.15 0.74 -0.51 4.01 4.07 3minD1 PHE 471 H -0.14 0.30 0.11 -0.55 8.34 8.06 3minD1 PHE 471 HA -0.44 0.11 0.69 -0.75 4.62 4.23 3minD1 PHE 471 HB2 -0.37 0.08 -0.19 -0.04 3.15 2.63 3minD1 PHE 471 HB3 -0.15 -0.09 -0.02 -0.04 3.06 2.76 3minD1 PHE 471 HD2 -0.83 -0.00 -0.07 -0.04 7.28 6.34 3minD1 PHE 471 HE2 -0.07 0.01 -0.07 -0.04 7.38 7.20 3minD1 PHE 471 HZ 0.05 0.02 -0.12 -0.04 7.32 7.23 3minD1 PRO 472 HA -1.08 0.12 0.40 -0.51 4.44 3.37 3minD1 PRO 472 HB2 -2.32 0.14 -0.07 -0.04 2.28 -0.01 3minD1 PRO 472 HB3 -2.11 0.07 0.05 -0.04 2.02 -0.01 3minD1 PRO 472 HG2 -1.46 -0.05 0.08 -0.04 2.03 0.55 3minD1 PRO 472 HG3 -1.19 0.08 0.03 -0.04 2.03 0.91 3minD1 PRO 472 HD2 -0.40 0.05 0.48 -0.04 3.68 3.76 3minD1 PRO 472 HD3 -0.70 0.08 -0.11 -0.04 3.65 2.87 3minD1 ILE 473 H 0.13 0.34 0.10 -0.55 8.25 8.27 3minD1 ILE 473 HA -0.27 -0.07 0.84 -0.75 4.18 3.93 3minD1 ILE 473 HB -0.07 0.08 0.14 -0.04 1.89 2.01 3minD1 ILE 473 HG12 -0.11 -0.03 -0.13 -0.04 1.49 1.17 3minD1 ILE 473 HG13 -0.13 -0.10 -0.57 -0.04 1.21 0.37 3minD1 ILE 473 HG23 -0.05 0.03 -0.11 -0.04 0.93 0.76 3minD1 ILE 473 HD13 0.04 0.01 -0.25 -0.04 0.88 0.64 3minD1 PHE 474 H -0.17 0.01 0.05 -0.55 8.34 7.68 3minD1 PHE 474 HA -0.15 0.45 0.96 -0.75 4.62 5.12 3minD1 PHE 474 HB2 -0.17 -0.07 0.01 -0.04 3.15 2.87 3minD1 PHE 474 HB3 -0.12 0.08 0.01 -0.04 3.06 2.99 3minD1 PHE 474 HD2 -0.20 0.15 -0.27 -0.04 7.28 6.91 3minD1 PHE 474 HE2 -0.31 0.08 -0.01 -0.04 7.38 7.10 3minD1 PHE 474 HZ -1.37 -0.04 0.03 -0.04 7.32 5.89 3minD1 ASP 475 H 0.00 -0.08 0.07 -0.55 8.40 7.85 3minD1 ASP 475 HA 0.05 0.29 0.82 -0.75 4.63 5.03 3minD1 ASP 475 HB2 -0.01 0.07 0.17 -0.04 2.71 2.91 3minD1 ASP 475 HB3 -0.00 -0.03 0.03 -0.04 2.70 2.66 3minD1 ARG 476 H 0.03 0.23 -0.25 -0.55 8.46 7.91 3minD1 ARG 476 HA 0.06 0.20 0.64 -0.75 4.34 4.50 3minD1 ARG 476 HB2 0.01 -0.10 -0.12 -0.04 1.90 1.65 3minD1 ARG 476 HB3 0.03 0.04 0.01 -0.04 1.80 1.84 3minD1 ARG 476 HG2 -0.00 -0.09 -0.31 -0.04 1.67 1.22 3minD1 ARG 476 HG3 0.00 -0.01 -0.06 -0.04 1.67 1.56 3minD1 ARG 476 HD2 0.00 0.01 0.02 -0.04 3.22 3.20 3minD1 ARG 476 HD3 0.01 0.00 0.11 -0.04 3.22 3.30 3minD1 HIS 477 H 0.11 0.21 0.13 -0.55 8.41 8.32 3minD1 HIS 477 HA -0.18 0.27 0.77 -0.75 4.63 4.74 3minD1 HIS 477 HB2 -0.01 -0.02 0.11 -0.04 3.26 3.31 3minD1 HIS 477 HB3 -0.35 0.06 -0.03 -0.04 3.20 2.83 3minD1 HIS 477 HD2 -0.04 -0.13 -0.44 -0.04 6.97 6.32 3minD1 HIS 477 HE1 0.00 -0.00 -0.02 -0.04 7.75 7.69 3minD1 HIS 478 H -0.21 0.30 0.19 -0.55 8.41 8.15 3minD1 HIS 478 HA -0.03 0.11 0.32 -0.75 4.63 4.28 3minD1 HIS 478 HB2 0.02 0.18 -0.01 -0.04 3.26 3.42 3minD1 HIS 478 HB3 -0.07 -0.02 0.18 -0.04 3.20 3.25 3minD1 HIS 478 HD2 0.19 0.08 0.05 -0.04 6.97 7.25 3minD1 HIS 478 HE1 0.17 0.00 -0.02 -0.04 7.75 7.86 3minD1 LEU 479 H 0.01 0.16 -0.35 -0.55 8.37 7.64 3minD1 LEU 479 HA 0.05 0.11 0.37 -0.75 4.35 4.13 3minD1 LEU 479 HB2 0.02 0.01 0.00 -0.04 1.64 1.63 3minD1 LEU 479 HB3 0.11 0.01 0.08 -0.04 1.64 1.80 3minD1 LEU 479 HG 0.03 -0.00 -0.18 -0.04 1.64 1.45 3minD1 LEU 479 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 3minD1 LEU 479 HD23 0.04 0.01 -0.07 -0.04 0.89 0.83 3minD1 HIS 480 H 0.02 0.16 -0.20 -0.55 8.41 7.84 3minD1 HIS 480 HA -0.07 0.06 0.56 -0.75 4.63 4.43 3minD1 HIS 480 HB2 0.06 0.01 0.16 -0.04 3.26 3.45 3minD1 HIS 480 HB3 -0.58 0.12 0.17 -0.04 3.20 2.87 3minD1 HIS 480 HD2 0.30 -0.10 -0.12 -0.04 6.97 7.00 3minD1 HIS 480 HE1 0.20 -0.01 0.04 -0.04 7.75 7.94 3minD1 ARG 481 H -0.23 0.45 -0.47 -0.55 8.46 7.65 3minD1 ARG 481 HA 0.03 0.02 0.73 -0.75 4.34 4.37 3minD1 ARG 481 HB2 -0.07 0.16 0.10 -0.04 1.90 2.05 3minD1 ARG 481 HB3 -0.03 -0.06 0.09 -0.04 1.80 1.76 3minD1 ARG 481 HG2 -0.14 0.01 0.03 -0.04 1.67 1.53 3minD1 ARG 481 HG3 -0.45 0.01 0.08 -0.04 1.67 1.26 3minD1 ARG 481 HD2 -0.07 0.01 0.06 -0.04 3.22 3.18 3minD1 ARG 481 HD3 -0.04 -0.05 0.03 -0.04 3.22 3.12 3minD1 SER 482 H 0.14 0.45 -0.16 -0.55 8.46 8.34 3minD1 SER 482 HA -0.01 0.09 0.40 -0.75 4.49 4.21 3minD1 SER 482 HB2 -0.12 -0.02 -0.04 -0.04 3.95 3.74 3minD1 SER 482 HB3 -0.12 -0.04 0.10 -0.04 3.93 3.83 3minD1 THR 483 H -0.14 0.31 0.15 -0.55 8.28 8.05 3minD1 THR 483 HA -0.14 -0.01 0.68 -0.75 4.39 4.17 3minD1 THR 483 HB -0.09 0.05 -0.12 -0.04 4.32 4.11 3minD1 THR 483 HG23 -0.10 -0.01 -0.16 -0.04 1.22 0.91 3minD1 THR 484 H -0.21 0.03 0.11 -0.55 8.28 7.67 3minD1 THR 484 HA -0.18 0.33 0.74 -0.75 4.39 4.52 3minD1 THR 484 HB -0.03 0.03 0.04 -0.04 4.32 4.31 3minD1 THR 484 HG23 -0.36 0.01 -0.16 -0.04 1.22 0.67 3minD1 LEU 485 H -0.14 -0.05 0.10 -0.55 8.37 7.73 3minD1 LEU 485 HA -0.16 0.27 0.81 -0.75 4.35 4.52 3minD1 LEU 485 HB2 -0.17 -0.06 0.07 -0.04 1.64 1.43 3minD1 LEU 485 HB3 -0.22 0.15 0.09 -0.04 1.64 1.63 3minD1 LEU 485 HG -0.11 -0.18 -0.05 -0.04 1.64 1.27 3minD1 LEU 485 HD13 -0.19 0.03 -0.03 -0.04 0.93 0.70 3minD1 LEU 485 HD23 -0.09 0.03 -0.20 -0.04 0.89 0.59 3minD1 GLY 486 H -0.23 0.74 0.26 -0.55 8.43 8.65 3minD1 GLY 486 HA2 -0.37 0.12 0.32 -0.51 4.01 3.58 3minD1 GLY 486 HA3 -0.25 0.04 0.36 -0.51 4.01 3.65 3minD1 TYR 487 H -0.40 0.21 0.13 -0.55 8.29 7.67 3minD1 TYR 487 HA -0.11 0.10 0.28 -0.75 4.56 4.08 3minD1 TYR 487 HB2 -0.04 -0.00 0.03 -0.04 3.06 3.01 3minD1 TYR 487 HB3 -0.04 0.10 -0.05 -0.04 2.98 2.95 3minD1 TYR 487 HD2 -0.03 -0.00 -0.04 -0.04 7.15 7.03 3minD1 TYR 487 HE2 0.01 0.06 -0.03 -0.04 6.85 6.85 3minD1 GLU 488 H -0.01 0.09 -0.08 -0.55 8.60 8.05 3minD1 GLU 488 HA 0.00 0.10 0.34 -0.75 4.29 3.98 3minD1 GLU 488 HB2 -0.01 0.02 0.08 -0.04 2.09 2.14 3minD1 GLU 488 HB3 -0.05 0.04 0.04 -0.04 1.99 1.98 3minD1 GLU 488 HG2 -0.04 -0.02 -0.20 -0.04 2.34 2.04 3minD1 GLU 488 HG3 -0.01 0.02 0.01 -0.04 2.34 2.32 3minD1 GLY 489 H -0.12 0.47 -0.44 -0.55 8.43 7.79 3minD1 GLY 489 HA2 -0.13 0.13 -0.02 -0.51 4.01 3.48 3minD1 GLY 489 HA3 -0.17 -0.07 -0.54 -0.51 4.01 2.72 3minD1 ALA 490 H -0.21 0.42 -0.51 -0.55 8.40 7.56 3minD1 ALA 490 HA -0.66 0.02 0.43 -0.75 4.34 3.37 3minD1 ALA 490 HB3 -0.43 0.02 0.02 -0.04 1.41 0.97 3minD1 MET 491 H -0.04 0.60 -0.15 -0.55 8.47 8.33 3minD1 MET 491 HA 0.05 0.01 0.35 -0.75 4.52 4.18 3minD1 MET 491 HB2 -0.01 0.12 0.17 -0.04 2.15 2.39 3minD1 MET 491 HB3 0.01 -0.03 -0.00 -0.04 2.03 1.96 3minD1 MET 491 HG2 0.03 -0.04 0.02 -0.04 2.63 2.60 3minD1 MET 491 HG3 0.03 0.23 0.06 -0.04 2.56 2.84 3minD1 MET 491 HE3 0.02 -0.05 -0.08 -0.04 2.10 1.95 3minD1 GLN 492 H -0.04 0.50 -0.16 -0.55 8.47 8.22 3minD1 GLN 492 HA -0.02 0.01 0.43 -0.75 4.36 4.02 3minD1 GLN 492 HB2 -0.08 0.18 0.20 -0.04 2.15 2.41 3minD1 GLN 492 HB3 -0.06 -0.04 0.05 -0.04 2.02 1.92 3minD1 GLN 492 HG2 -0.03 -0.02 0.04 -0.04 2.40 2.35 3minD1 GLN 492 HG3 -0.04 0.07 0.05 -0.04 2.39 2.43 3minD1 GLN 492 HE21 -0.04 -0.02 -0.01 -0.04 6.97 6.87 3minD1 GLN 492 HE22 -0.03 0.03 -0.03 -0.04 7.69 7.62 3minD1 ILE 493 H -0.03 0.58 -0.12 -0.55 8.25 8.13 3minD1 ILE 493 HA -0.02 -0.01 0.33 -0.75 4.18 3.73 3minD1 ILE 493 HB 0.16 0.04 0.15 -0.04 1.89 2.20 3minD1 ILE 493 HG12 -0.04 -0.07 0.02 -0.04 1.49 1.35 3minD1 ILE 493 HG13 -0.09 0.21 0.16 -0.04 1.21 1.44 3minD1 ILE 493 HG23 0.04 -0.01 -0.13 -0.04 0.93 0.79 3minD1 ILE 493 HD13 -0.11 -0.05 -0.03 -0.04 0.88 0.65 3minD1 LEU 494 H 0.21 0.65 -0.08 -0.55 8.37 8.60 3minD1 LEU 494 HA -0.02 -0.01 0.36 -0.75 4.35 3.93 3minD1 LEU 494 HB2 0.22 -0.04 0.06 -0.04 1.64 1.84 3minD1 LEU 494 HB3 0.15 0.17 0.17 -0.04 1.64 2.09 3minD1 LEU 494 HG 0.04 0.00 -0.14 -0.04 1.64 1.50 3minD1 LEU 494 HD13 -0.02 0.00 -0.09 -0.04 0.93 0.79 3minD1 LEU 494 HD23 0.11 -0.03 -0.15 -0.04 0.89 0.77 3minD1 THR 495 H 0.02 0.61 -0.17 -0.55 8.28 8.18 3minD1 THR 495 HA -0.02 -0.04 0.35 -0.75 4.39 3.93 3minD1 THR 495 HB -0.02 0.08 0.17 -0.04 4.32 4.52 3minD1 THR 495 HG23 -0.02 -0.03 -0.02 -0.04 1.22 1.11 3minD1 THR 496 H -0.03 0.60 -0.06 -0.55 8.28 8.24 3minD1 THR 496 HA -0.05 -0.04 0.26 -0.75 4.39 3.80 3minD1 THR 496 HB -0.06 0.11 0.12 -0.04 4.32 4.45 3minD1 THR 496 HG23 -0.06 -0.02 -0.10 -0.04 1.22 1.00 3minD1 LEU 497 H -0.08 0.67 -0.12 -0.55 8.37 8.30 3minD1 LEU 497 HA -0.16 0.01 0.41 -0.75 4.35 3.85 3minD1 LEU 497 HB2 -0.10 0.07 0.13 -0.04 1.64 1.70 3minD1 LEU 497 HB3 -0.09 -0.00 -0.03 -0.04 1.64 1.48 3minD1 LEU 497 HG -0.14 0.19 -0.04 -0.04 1.64 1.61 3minD1 LEU 497 HD13 -0.32 -0.02 -0.13 -0.04 0.93 0.42 3minD1 LEU 497 HD23 -0.35 -0.02 -0.10 -0.04 0.89 0.38 3minD1 VAL 498 H -0.06 0.64 0.06 -0.55 8.24 8.33 3minD1 VAL 498 HA -0.02 0.04 0.23 -0.75 4.13 3.62 3minD1 VAL 498 HB -0.05 0.01 0.01 -0.04 2.12 2.05 3minD1 VAL 498 HG13 0.03 -0.03 0.04 -0.04 0.97 0.97 3minD1 VAL 498 HG23 0.00 0.10 0.04 -0.04 0.95 1.06 3minD1 ASN 499 H -0.08 0.65 -0.13 -0.55 8.53 8.42 3minD1 ASN 499 HA -0.14 -0.04 0.45 -0.75 4.76 4.28 3minD1 ASN 499 HB2 -0.07 0.22 0.09 -0.04 2.88 3.08 3minD1 ASN 499 HB3 -0.07 -0.06 -0.00 -0.04 2.79 2.62 3minD1 ASN 499 HD21 -0.04 -0.06 -0.01 -0.04 7.03 6.88 3minD1 ASN 499 HD22 -0.04 0.01 -0.05 -0.04 7.74 7.62 3minD1 SER 500 H -0.16 0.59 -0.15 -0.55 8.46 8.20 3minD1 SER 500 HA -0.10 -0.02 0.54 -0.75 4.49 4.16 3minD1 SER 500 HB2 -0.42 0.12 0.16 -0.04 3.95 3.77 3minD1 SER 500 HB3 -0.34 -0.04 0.00 -0.04 3.93 3.51 3minD1 ILE 501 H -0.26 0.57 -0.11 -0.55 8.25 7.90 3minD1 ILE 501 HA 0.08 0.05 0.44 -0.75 4.18 3.99 3minD1 ILE 501 HB -0.11 0.15 0.21 -0.04 1.89 2.10 3minD1 ILE 501 HG12 0.11 -0.01 0.01 -0.04 1.49 1.56 3minD1 ILE 501 HG13 -0.31 0.00 0.03 -0.04 1.21 0.89 3minD1 ILE 501 HG23 0.02 0.01 -0.09 -0.04 0.93 0.83 3minD1 ILE 501 HD13 0.10 0.02 -0.19 -0.04 0.88 0.77 3minD1 LEU 502 H -0.23 0.60 0.00 -0.55 8.37 8.19 3minD1 LEU 502 HA -0.42 0.01 0.39 -0.75 4.35 3.58 3minD1 LEU 502 HB2 -0.25 0.08 0.12 -0.04 1.64 1.55 3minD1 LEU 502 HB3 -0.34 -0.06 0.04 -0.04 1.64 1.24 3minD1 LEU 502 HG -0.51 0.24 0.09 -0.04 1.64 1.41 3minD1 LEU 502 HD13 -0.29 -0.04 -0.04 -0.04 0.93 0.52 3minD1 LEU 502 HD23 -1.52 -0.02 -0.00 -0.04 0.89 -0.69 3minD1 GLU 503 H -0.11 0.59 -0.17 -0.55 8.60 8.37 3minD1 GLU 503 HA -0.07 -0.00 0.52 -0.75 4.29 3.98 3minD1 GLU 503 HB2 -0.05 0.02 0.13 -0.04 2.09 2.14 3minD1 GLU 503 HB3 -0.02 0.10 0.16 -0.04 1.99 2.19 3minD1 GLU 503 HG2 -0.01 -0.03 0.00 -0.04 2.34 2.26 3minD1 GLU 503 HG3 0.00 0.01 -0.12 -0.04 2.34 2.19 3minD1 ARG 504 H 0.03 0.58 -0.13 -0.55 8.46 8.39 3minD1 ARG 504 HA 0.04 -0.03 0.44 -0.75 4.34 4.03 3minD1 ARG 504 HB2 0.30 0.04 0.17 -0.04 1.90 2.37 3minD1 ARG 504 HB3 0.21 0.17 0.23 -0.04 1.80 2.38 3minD1 ARG 504 HG2 -0.04 0.08 0.04 -0.04 1.67 1.71 3minD1 ARG 504 HG3 0.01 -0.03 -0.11 -0.04 1.67 1.49 3minD1 ARG 504 HD2 0.01 -0.11 0.12 -0.04 3.22 3.20 3minD1 ARG 504 HD3 0.01 -0.02 0.04 -0.04 3.22 3.22 3minD1 LEU 505 H -0.06 0.54 -0.07 -0.55 8.37 8.23 3minD1 LEU 505 HA -0.03 0.03 0.36 -0.75 4.35 3.96 3minD1 LEU 505 HB2 -0.21 0.10 0.14 -0.04 1.64 1.63 3minD1 LEU 505 HB3 -0.18 0.02 -0.00 -0.04 1.64 1.43 3minD1 LEU 505 HG -0.01 0.03 0.03 -0.04 1.64 1.65 3minD1 LEU 505 HD13 -0.23 -0.02 -0.01 -0.04 0.93 0.63 3minD1 LEU 505 HD23 0.01 -0.00 0.02 -0.04 0.89 0.88 3minD1 ASP 506 H -0.08 0.56 -0.16 -0.55 8.40 8.17 3minD1 ASP 506 HA 0.04 0.02 0.37 -0.75 4.63 4.31 3minD1 ASP 506 HB2 -0.05 0.12 0.17 -0.04 2.71 2.91 3minD1 ASP 506 HB3 0.06 -0.06 -0.07 -0.04 2.70 2.59 3minD1 GLU 507 H 0.01 0.55 -0.13 -0.55 8.60 8.48 3minD1 GLU 507 HA 0.01 -0.01 0.51 -0.75 4.29 4.05 3minD1 GLU 507 HB2 0.00 -0.09 0.10 -0.04 2.09 2.06 3minD1 GLU 507 HB3 0.01 0.13 0.16 -0.04 1.99 2.25 3minD1 GLU 507 HG2 0.00 0.07 0.07 -0.04 2.34 2.44 3minD1 GLU 507 HG3 -0.01 0.03 -0.32 -0.04 2.34 2.00 3minD1 GLU 508 H -0.01 0.56 -0.12 -0.55 8.60 8.48 3minD1 GLU 508 HA -0.03 -0.00 0.44 -0.75 4.29 3.94 3minD1 GLU 508 HB2 -0.02 0.13 0.12 -0.04 2.09 2.28 3minD1 GLU 508 HB3 -0.03 -0.08 0.06 -0.04 1.99 1.89 3minD1 GLU 508 HG2 -0.03 -0.08 0.02 -0.04 2.34 2.21 3minD1 GLU 508 HG3 -0.02 0.12 0.08 -0.04 2.34 2.47 3minD1 THR 509 H 0.02 0.45 -0.32 -0.55 8.28 7.89 3minD1 THR 509 HA -0.11 0.03 0.76 -0.75 4.39 4.32 3minD1 THR 509 HB -0.04 -0.17 -0.25 -0.04 4.32 3.82 3minD1 THR 509 HG23 -0.10 0.03 -0.07 -0.04 1.22 1.03 3minD1 ARG 510 H -0.09 0.44 -0.38 -0.55 8.46 7.88 3minD1 ARG 510 HA -0.66 0.12 0.72 -0.75 4.34 3.77 3minD1 ARG 510 HB2 -0.08 0.33 0.15 -0.04 1.90 2.26 3minD1 ARG 510 HB3 -0.09 0.04 0.13 -0.04 1.80 1.84 3minD1 ARG 510 HG2 -0.08 -0.07 0.11 -0.04 1.67 1.58 3minD1 ARG 510 HG3 -0.24 -0.06 0.15 -0.04 1.67 1.48 3minD1 ARG 510 HD2 0.00 -0.07 0.02 -0.04 3.22 3.13 3minD1 ARG 510 HD3 0.09 0.04 -0.02 -0.04 3.22 3.29 3minD1 GLY 511 H -0.12 0.12 -0.52 -0.55 8.43 7.36 3minD1 GLY 511 HA2 -0.06 0.17 0.64 -0.51 4.01 4.25 3minD1 GLY 511 HA3 -0.05 0.03 0.30 -0.51 4.01 3.78 3minD1 MET 512 H -0.05 0.28 0.17 -0.55 8.47 8.31 3minD1 MET 512 HA -0.03 0.01 0.42 -0.75 4.52 4.17 3minD1 MET 512 HB2 -0.03 0.07 0.16 -0.04 2.15 2.31 3minD1 MET 512 HB3 -0.02 0.01 0.15 -0.04 2.03 2.13 3minD1 MET 512 HG2 -0.01 0.01 -0.02 -0.04 2.63 2.57 3minD1 MET 512 HG3 -0.00 0.02 -0.21 -0.04 2.56 2.33 3minD1 MET 512 HE3 -0.01 0.01 0.02 -0.04 2.10 2.08 3minD1 GLN 513 H 0.01 0.14 0.15 -0.55 8.47 8.22 3minD1 GLN 513 HA 0.05 0.01 0.26 -0.75 4.36 3.93 3minD1 GLN 513 HB2 0.01 -0.07 -0.13 -0.04 2.15 1.93 3minD1 GLN 513 HB3 0.01 0.16 0.03 -0.04 2.02 2.19 3minD1 GLN 513 HG2 0.02 0.03 0.15 -0.04 2.40 2.56 3minD1 GLN 513 HG3 0.02 -0.02 0.07 -0.04 2.39 2.43 3minD1 GLN 513 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 3minD1 GLN 513 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 3minD1 ALA 514 H 0.02 0.30 -0.50 -0.55 8.40 7.67 3minD1 ALA 514 HA 0.06 0.21 0.94 -0.75 4.34 4.80 3minD1 ALA 514 HB3 0.01 -0.02 -0.05 -0.04 1.41 1.31 3minD1 THR 515 H -0.02 0.32 0.25 -0.55 8.28 8.28 3minD1 THR 515 HA -0.09 0.22 0.96 -0.75 4.39 4.73 3minD1 THR 515 HB -0.14 0.09 0.24 -0.04 4.32 4.47 3minD1 THR 515 HG23 -0.00 0.01 -0.06 -0.04 1.22 1.13 3minD1 ASP 516 H -0.06 0.33 0.08 -0.55 8.40 8.21 3minD1 ASP 516 HA -0.11 0.32 0.23 -0.75 4.63 4.32 3minD1 ASP 516 HB2 -0.10 0.06 0.10 -0.04 2.71 2.73 3minD1 ASP 516 HB3 -0.15 -0.02 -0.29 -0.04 2.70 2.20 3minD1 TYR 517 H -0.04 0.13 -0.75 -0.55 8.29 7.08 3minD1 TYR 517 HA 0.03 0.06 0.58 -0.75 4.56 4.47 3minD1 TYR 517 HB2 0.02 -0.01 0.02 -0.04 3.06 3.05 3minD1 TYR 517 HB3 0.02 -0.03 -0.01 -0.04 2.98 2.91 3minD1 TYR 517 HD2 0.02 -0.04 -0.25 -0.04 7.15 6.83 3minD1 TYR 517 HE2 0.02 0.08 0.06 -0.04 6.85 6.96 3minD1 ASN 518 H -0.58 0.53 -0.05 -0.55 8.53 7.89 3minD1 ASN 518 HA 0.03 0.11 0.70 -0.75 4.76 4.84 3minD1 ASN 518 HB2 -0.17 -0.03 0.02 -0.04 2.88 2.66 3minD1 ASN 518 HB3 -0.34 0.12 0.15 -0.04 2.79 2.68 3minD1 ASN 518 HD21 0.14 -0.02 0.04 -0.04 7.03 7.14 3minD1 ASN 518 HD22 0.09 0.01 0.05 -0.04 7.74 7.85 3minD1 HIS 519 H 0.07 0.37 -0.58 -0.55 8.41 7.72 3minD1 HIS 519 HA -0.06 0.15 0.71 -0.75 4.63 4.67 3minD1 HIS 519 HB2 -0.07 0.07 0.07 -0.04 3.26 3.29 3minD1 HIS 519 HB3 -0.03 -0.03 0.20 -0.04 3.20 3.30 3minD1 HIS 519 HD2 -0.02 -0.08 0.01 -0.04 6.97 6.83 3minD1 HIS 519 HE1 -0.04 0.07 -0.06 -0.04 7.75 7.68 3minD1 ASP 520 H -0.03 0.25 -0.37 -0.55 8.40 7.70 3minD1 ASP 520 HA 0.00 0.05 0.30 -0.75 4.63 4.22 3minD1 ASP 520 HB2 0.02 0.01 -0.07 -0.04 2.71 2.63 3minD1 ASP 520 HB3 0.03 -0.09 0.02 -0.04 2.70 2.62 3minD1 LEU 521 H -0.01 0.11 0.16 -0.55 8.37 8.09 3minD1 LEU 521 HA -0.06 0.14 0.51 -0.75 4.35 4.19 3minD1 LEU 521 HB2 -0.01 0.05 0.13 -0.04 1.64 1.77 3minD1 LEU 521 HB3 -0.00 -0.05 0.09 -0.04 1.64 1.64 3minD1 LEU 521 HG -0.01 -0.04 -0.16 -0.04 1.64 1.39 3minD1 LEU 521 HD13 -0.02 0.01 0.05 -0.04 0.93 0.93 3minD1 LEU 521 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 3minD1 VAL 522 H 0.01 0.12 -0.11 -0.55 8.24 7.71 3minD1 VAL 522 HA 0.01 0.13 0.78 -0.75 4.13 4.29 3minD1 VAL 522 HB 0.03 0.02 0.08 -0.04 2.12 2.20 3minD1 VAL 522 HG13 0.03 -0.01 -0.09 -0.04 0.97 0.86 3minD1 VAL 522 HG23 0.01 0.01 -0.11 -0.04 0.95 0.82 3minD1 ARG 523 H 0.03 0.20 0.00 -0.55 8.46 8.15 3minD1 ARG 523 HA 0.26 0.19 0.43 -0.75 4.34 4.46 3minD1 ARG 523 HB2 -0.08 0.01 -0.04 -0.04 1.90 1.75 3minD1 ARG 523 HB3 -0.03 0.03 0.02 -0.04 1.80 1.78 3minD1 ARG 523 HG2 0.15 0.05 -0.05 -0.04 1.67 1.78 3minD1 ARG 523 HG3 -0.02 -0.01 -0.78 -0.04 1.67 0.82 3minD1 ARG 523 HD2 -0.18 0.09 -0.13 -0.04 3.22 2.96 3minD1 ARG 523 HD3 -0.38 -0.03 -0.05 -0.04 3.22 2.72