============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 83 rings ring int. center anis. iso. TYR 7 0.840 12.719 -21.924 49.721 -99.200 -91.000 PHE 12 1.000 16.419 -22.843 52.847 -99.200 -91.000 PHE 23 1.000 28.599 3.700 64.539 -99.200 -91.000 PHE 30 1.000 22.894 -13.433 50.217 -99.200 -91.000 PHE 35 1.000 19.513 -14.449 35.444 -99.200 -91.000 HIS 48 0.900 19.608 -23.954 38.518 -99.200 -91.000 TRP 51 1.040 19.699 -24.895 45.233 -99.200 -91.000 TRP6 51 1.020 19.037 -23.191 43.726 -99.200 -91.000 PHE 60 1.000 31.258 -10.525 41.531 -99.200 -91.000 TYR 75 0.840 39.015 -12.547 27.184 -99.200 -91.000 TYR 82 0.840 25.516 -19.184 37.232 -99.200 -91.000 TRP 86 1.040 27.432 -6.419 47.041 -99.200 -91.000 TRP6 86 1.020 27.362 -7.205 44.820 -99.200 -91.000 HIS 96 0.900 11.723 -3.887 57.746 -99.200 -91.000 TRP 103 1.040 25.369 -2.441 36.694 -99.200 -91.000 TRP6 103 1.020 25.220 -0.229 35.884 -99.200 -91.000 TYR 105 0.840 28.540 -2.079 32.104 -99.200 -91.000 PHE 109 1.000 32.549 -6.478 19.680 -99.200 -91.000 TYR 116 0.840 36.583 -0.676 38.507 -99.200 -91.000 TYR 118 0.840 28.989 -7.050 35.323 -99.200 -91.000 PHE 134 1.000 20.649 -8.967 35.027 -99.200 -91.000 TYR 136 0.840 22.747 -7.987 29.380 -99.200 -91.000 PHE 143 1.000 20.542 -8.644 22.797 -99.200 -91.000 TYR 155 0.840 17.409 -15.679 21.154 -99.200 -91.000 TRP 158 1.040 12.887 -13.318 25.099 -99.200 -91.000 TRP6 158 1.020 10.674 -13.263 25.921 -99.200 -91.000 HIS 161 0.900 10.298 -10.840 31.622 -99.200 -91.000 TRP 166 1.040 15.635 -15.700 41.101 -99.200 -91.000 TRP6 166 1.020 16.725 -14.520 42.841 -99.200 -91.000 PHE 174 1.000 18.256 -13.093 48.503 -99.200 -91.000 PHE 184 1.000 21.884 0.797 39.101 -99.200 -91.000 TYR 201 0.840 6.482 -11.225 26.972 -99.200 -91.000 TRP 220 1.040 23.291 3.434 20.141 -99.200 -91.000 TRP6 220 1.020 23.029 2.229 22.165 -99.200 -91.000 PHE 228 1.000 23.679 -7.155 5.518 -99.200 -91.000 TRP 229 1.040 23.492 -6.475 10.298 -99.200 -91.000 TRP6 229 1.020 25.743 -5.868 9.959 -99.200 -91.000 TYR 263 0.840 28.803 -8.416 17.195 -99.200 -91.000 TYR 272 0.840 27.945 2.328 5.266 -99.200 -91.000 HIS 276 0.900 26.692 -0.467 8.769 -99.200 -91.000 TYR 277 0.840 31.111 -1.804 9.953 -99.200 -91.000 PHE 280 1.000 25.168 -10.430 15.119 -99.200 -91.000 PHE 288 1.000 11.485 -8.566 26.658 -99.200 -91.000 TYR 297 0.840 9.085 6.020 25.438 -99.200 -91.000 TYR 305 0.840 13.564 6.631 31.367 -99.200 -91.000 HIS 315 0.900 37.240 10.775 23.267 -99.200 -91.000 PHE 317 1.000 30.435 4.382 21.447 -99.200 -91.000 PHE 337 1.000 31.985 17.424 10.916 -99.200 -91.000 TYR 338 0.840 30.233 15.537 2.508 -99.200 -91.000 TYR 357 0.840 31.139 20.156 5.986 -99.200 -91.000 TYR 360 0.840 26.200 18.423 14.258 -99.200 -91.000 TRP 364 1.040 33.678 23.662 12.813 -99.200 -91.000 TRP6 364 1.020 34.576 22.201 11.181 -99.200 -91.000 PHE 386 1.000 26.008 7.225 23.351 -99.200 -91.000 HIS 397 0.900 8.919 8.553 31.986 -99.200 -91.000 HIS 400 0.900 3.074 9.459 25.211 -99.200 -91.000 TYR 407 0.840 13.198 13.637 38.943 -99.200 -91.000 TYR 409 0.840 22.430 11.521 33.884 -99.200 -91.000 PHE 411 1.000 29.870 11.977 34.915 -99.200 -91.000 TYR 420 0.840 40.634 8.876 25.543 -99.200 -91.000 TRP 423 1.040 40.313 19.031 23.020 -99.200 -91.000 TRP6 423 1.020 38.619 17.540 22.311 -99.200 -91.000 HIS 428 0.900 29.095 4.891 26.151 -99.200 -91.000 TYR 434 0.840 33.451 10.128 38.790 -99.200 -91.000 PHE 436 1.000 28.069 -0.116 39.592 -99.200 -91.000 PHE 440 1.000 32.969 8.073 48.335 -99.200 -91.000 TYR 446 0.840 38.671 7.056 41.401 -99.200 -91.000 TYR 460 0.840 21.676 14.615 42.838 -99.200 -91.000 TRP 461 1.040 22.164 6.617 39.311 -99.200 -91.000 TRP6 461 1.020 22.302 8.816 38.444 -99.200 -91.000 PHE 464 1.000 14.336 7.700 39.763 -99.200 -91.000 HIS 474 0.900 20.682 6.026 53.958 -99.200 -91.000 TRP 481 1.040 17.852 15.952 38.465 -99.200 -91.000 TRP6 481 1.020 19.105 13.944 38.402 -99.200 -91.000 TYR 484 0.840 12.159 17.017 29.856 -99.200 -91.000 TYR 491 0.840 21.075 20.508 30.952 -99.200 -91.000 HIS 506 0.900 14.903 25.901 26.889 -99.200 -91.000 TYR 511 0.840 24.113 21.787 17.351 -99.200 -91.000 PHE 514 1.000 20.591 18.946 10.932 -99.200 -91.000 TRP 515 1.040 20.749 15.812 14.670 -99.200 -91.000 TRP6 515 1.020 21.617 14.595 12.836 -99.200 -91.000 TYR 519 0.840 19.153 13.278 8.881 -99.200 -91.000 PHE 532 1.000 21.348 -3.408 23.272 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bceA1 ALA 1 HA 0.04 -0.14 0.10 -0.75 4.34 3.59 2bceA1 ALA 1 HB3 0.05 -0.00 -0.46 -0.04 1.41 0.95 2bceA1 LYS 2 H 0.05 0.21 0.03 -0.55 8.42 8.15 2bceA1 LYS 2 HA 0.06 0.05 0.49 -0.75 4.32 4.17 2bceA1 LYS 2 HB2 0.03 -0.02 0.02 -0.04 1.87 1.86 2bceA1 LYS 2 HB3 0.03 0.13 -0.24 -0.04 1.79 1.67 2bceA1 LYS 2 HG2 0.03 -0.05 -0.12 -0.04 1.46 1.28 2bceA1 LYS 2 HG3 0.03 0.05 -0.24 -0.04 1.46 1.27 2bceA1 LYS 2 HD2 0.01 -0.06 -0.08 -0.04 1.69 1.52 2bceA1 LYS 2 HD3 0.01 0.00 -0.07 -0.04 1.68 1.57 2bceA1 LYS 2 HE2 0.01 -0.06 -0.06 -0.04 2.99 2.84 2bceA1 LYS 2 HE3 0.02 0.07 -0.15 -0.04 2.99 2.89 2bceA1 LEU 3 H 0.12 0.10 0.09 -0.55 8.37 8.13 2bceA1 LEU 3 HA 0.09 0.04 0.47 -0.75 4.35 4.20 2bceA1 LEU 3 HB2 0.32 -0.05 0.05 -0.04 1.64 1.93 2bceA1 LEU 3 HB3 0.19 0.04 -0.07 -0.04 1.64 1.76 2bceA1 LEU 3 HG 0.16 -0.07 0.01 -0.04 1.64 1.70 2bceA1 LEU 3 HD13 0.30 0.05 0.02 -0.04 0.93 1.27 2bceA1 LEU 3 HD23 0.05 0.03 -0.02 -0.04 0.89 0.91 2bceA1 GLY 4 H 0.09 0.11 -0.02 -0.55 8.43 8.07 2bceA1 GLY 4 HA2 0.06 0.18 0.79 -0.51 4.01 4.54 2bceA1 GLY 4 HA3 0.06 -0.06 0.40 -0.51 4.01 3.90 2bceA1 SER 5 H 0.07 0.10 0.15 -0.55 8.46 8.23 2bceA1 SER 5 HA 0.22 0.30 0.78 -0.75 4.49 5.04 2bceA1 SER 5 HB2 -0.00 -0.06 0.09 -0.04 3.95 3.94 2bceA1 SER 5 HB3 0.22 0.02 -0.07 -0.04 3.93 4.06 2bceA1 VAL 6 H 0.20 0.61 0.33 -0.55 8.24 8.83 2bceA1 VAL 6 HA -0.00 0.14 0.85 -0.75 4.13 4.37 2bceA1 VAL 6 HB -0.54 -0.05 -0.00 -0.04 2.12 1.48 2bceA1 VAL 6 HG13 -1.17 0.06 -0.26 -0.04 0.97 -0.44 2bceA1 VAL 6 HG23 -0.25 0.03 -0.16 -0.04 0.95 0.53 2bceA1 TYR 7 H -0.04 0.17 0.14 -0.55 8.29 8.02 2bceA1 TYR 7 HA -0.66 0.08 0.66 -0.75 4.56 3.90 2bceA1 TYR 7 HB2 -0.62 -0.03 0.04 -0.04 3.06 2.41 2bceA1 TYR 7 HB3 -0.31 0.00 0.11 -0.04 2.98 2.74 2bceA1 TYR 7 HD2 -1.25 -0.05 -0.14 -0.04 7.15 5.67 2bceA1 TYR 7 HE2 -0.32 -0.04 -0.08 -0.04 6.85 6.37 2bceA1 THR 8 H -0.78 0.53 0.18 -0.55 8.28 7.66 2bceA1 THR 8 HA -0.36 0.20 0.78 -0.75 4.39 4.26 2bceA1 THR 8 HB 0.14 -0.05 0.09 -0.04 4.32 4.46 2bceA1 THR 8 HG23 0.34 0.04 -0.21 -0.04 1.22 1.34 2bceA1 GLU 9 H -0.36 0.20 0.10 -0.55 8.60 7.99 2bceA1 GLU 9 HA -0.32 0.07 0.27 -0.75 4.29 3.55 2bceA1 GLU 9 HB2 -0.12 0.01 0.07 -0.04 2.09 2.01 2bceA1 GLU 9 HB3 -0.22 0.04 0.09 -0.04 1.99 1.86 2bceA1 GLU 9 HG2 -0.02 -0.06 0.05 -0.04 2.34 2.28 2bceA1 GLU 9 HG3 0.04 0.05 -0.18 -0.04 2.34 2.21 2bceA1 GLY 10 H -0.30 0.06 -0.34 -0.55 8.43 7.31 2bceA1 GLY 10 HA2 -0.42 0.12 0.70 -0.51 4.01 3.90 2bceA1 GLY 10 HA3 -0.69 0.07 0.19 -0.51 4.01 3.07 2bceA1 GLY 11 H -0.93 0.44 -0.14 -0.55 8.43 7.26 2bceA1 GLY 11 HA2 -0.55 -0.01 0.34 -0.51 4.01 3.27 2bceA1 GLY 11 HA3 -1.32 0.29 0.88 -0.51 4.01 3.35 2bceA1 PHE 12 H 0.27 0.24 0.19 -0.55 8.34 8.49 2bceA1 PHE 12 HA 0.14 0.27 0.68 -0.75 4.62 4.95 2bceA1 PHE 12 HB2 0.21 0.18 0.09 -0.04 3.15 3.59 2bceA1 PHE 12 HB3 0.18 -0.03 -0.10 -0.04 3.06 3.07 2bceA1 PHE 12 HD2 0.14 0.04 -0.27 -0.04 7.28 7.15 2bceA1 PHE 12 HE2 0.03 0.01 -0.07 -0.04 7.38 7.32 2bceA1 PHE 12 HZ -0.09 -0.01 -0.03 -0.04 7.32 7.15 2bceA1 VAL 13 H 0.33 0.61 0.39 -0.55 8.24 9.03 2bceA1 VAL 13 HA 0.32 0.23 0.95 -0.75 4.13 4.87 2bceA1 VAL 13 HB 0.33 -0.01 0.01 -0.04 2.12 2.41 2bceA1 VAL 13 HG13 0.42 0.01 -0.19 -0.04 0.97 1.18 2bceA1 VAL 13 HG23 0.28 0.02 -0.05 -0.04 0.95 1.15 2bceA1 GLU 14 H 0.22 0.58 0.33 -0.55 8.60 9.18 2bceA1 GLU 14 HA 0.31 0.19 0.84 -0.75 4.29 4.88 2bceA1 GLU 14 HB2 0.14 -0.06 -0.18 -0.04 2.09 1.95 2bceA1 GLU 14 HB3 0.10 -0.02 0.02 -0.04 1.99 2.05 2bceA1 GLU 14 HG2 0.02 0.23 -0.16 -0.04 2.34 2.40 2bceA1 GLU 14 HG3 0.07 0.03 -0.08 -0.04 2.34 2.33 2bceA1 GLY 15 H -0.08 0.19 0.02 -0.55 8.43 8.02 2bceA1 GLY 15 HA2 -0.16 0.19 0.86 -0.51 4.01 4.39 2bceA1 GLY 15 HA3 -0.68 0.18 0.49 -0.51 4.01 3.50 2bceA1 VAL 16 H -0.39 0.63 0.42 -0.55 8.24 8.34 2bceA1 VAL 16 HA -0.12 0.18 0.90 -0.75 4.13 4.33 2bceA1 VAL 16 HB -0.08 -0.01 0.09 -0.04 2.12 2.08 2bceA1 VAL 16 HG13 -0.10 0.00 -0.13 -0.04 0.97 0.71 2bceA1 VAL 16 HG23 -0.15 0.01 -0.03 -0.04 0.95 0.75 2bceA1 ASN 17 H -0.07 0.21 0.18 -0.55 8.53 8.30 2bceA1 ASN 17 HA -0.07 0.28 1.15 -0.75 4.76 5.36 2bceA1 ASN 17 HB2 -0.04 0.04 -0.03 -0.04 2.88 2.82 2bceA1 ASN 17 HB3 -0.02 -0.04 0.12 -0.04 2.79 2.80 2bceA1 ASN 17 HD21 0.03 0.11 -0.14 -0.04 7.03 6.99 2bceA1 ASN 17 HD22 0.01 -0.07 -0.08 -0.04 7.74 7.56 2bceA1 LYS 18 H -0.01 0.70 0.30 -0.55 8.42 8.86 2bceA1 LYS 18 HA 0.01 0.11 0.93 -0.75 4.32 4.61 2bceA1 LYS 18 HB2 0.02 -0.03 0.01 -0.04 1.87 1.84 2bceA1 LYS 18 HB3 0.05 0.01 0.18 -0.04 1.79 1.98 2bceA1 LYS 18 HG2 0.03 0.15 -0.24 -0.04 1.46 1.36 2bceA1 LYS 18 HG3 0.03 -0.02 0.03 -0.04 1.46 1.46 2bceA1 LYS 18 HD2 0.07 -0.04 -0.03 -0.04 1.69 1.65 2bceA1 LYS 18 HD3 0.08 -0.03 -0.06 -0.04 1.68 1.63 2bceA1 LYS 18 HE2 0.04 0.07 -0.06 -0.04 2.99 3.00 2bceA1 LYS 18 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.96 2bceA1 LYS 19 H 0.02 0.13 0.13 -0.55 8.42 8.14 2bceA1 LYS 19 HA 0.03 0.17 0.64 -0.75 4.32 4.40 2bceA1 LYS 19 HB2 0.02 -0.06 0.12 -0.04 1.87 1.91 2bceA1 LYS 19 HB3 0.03 0.05 0.04 -0.04 1.79 1.87 2bceA1 LYS 19 HG2 0.02 0.10 -0.04 -0.04 1.46 1.51 2bceA1 LYS 19 HG3 0.02 -0.02 0.04 -0.04 1.46 1.46 2bceA1 LYS 19 HD2 0.02 -0.05 0.00 -0.04 1.69 1.62 2bceA1 LYS 19 HD3 0.03 0.05 -0.01 -0.04 1.68 1.70 2bceA1 LYS 19 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 2bceA1 LYS 19 HE3 0.02 -0.04 -0.00 -0.04 2.99 2.92 2bceA1 LEU 20 H 0.03 0.82 0.42 -0.55 8.37 9.09 2bceA1 LEU 20 HA 0.01 0.16 0.85 -0.75 4.35 4.63 2bceA1 LEU 20 HB2 0.01 0.05 -0.31 -0.04 1.64 1.35 2bceA1 LEU 20 HB3 -0.02 -0.05 -0.11 -0.04 1.64 1.42 2bceA1 LEU 20 HG -0.01 -0.03 -0.07 -0.04 1.64 1.49 2bceA1 LEU 20 HD13 0.03 0.05 -0.28 -0.04 0.93 0.69 2bceA1 LEU 20 HD23 0.02 -0.03 -0.24 -0.04 0.89 0.59 2bceA1 SER 21 H 0.04 0.41 0.16 -0.55 8.46 8.53 2bceA1 SER 21 HA 0.07 0.14 0.44 -0.75 4.49 4.38 2bceA1 SER 21 HB2 0.12 -0.12 0.20 -0.04 3.95 4.11 2bceA1 SER 21 HB3 -0.07 0.27 -0.16 -0.04 3.93 3.93 2bceA1 LEU 22 H 0.25 0.19 0.18 -0.55 8.37 8.44 2bceA1 LEU 22 HA 0.08 0.18 0.57 -0.75 4.35 4.42 2bceA1 LEU 22 HB2 0.09 -0.01 0.10 -0.04 1.64 1.79 2bceA1 LEU 22 HB3 0.01 0.05 0.10 -0.04 1.64 1.76 2bceA1 LEU 22 HG 0.09 -0.03 0.04 -0.04 1.64 1.70 2bceA1 LEU 22 HD13 0.03 0.01 0.02 -0.04 0.93 0.95 2bceA1 LEU 22 HD23 0.04 0.02 -0.02 -0.04 0.89 0.89 2bceA1 PHE 23 H 0.70 0.02 -0.12 -0.55 8.34 8.39 2bceA1 PHE 23 HA 0.01 0.09 0.35 -0.75 4.62 4.31 2bceA1 PHE 23 HB2 0.01 -0.05 -0.03 -0.04 3.15 3.04 2bceA1 PHE 23 HB3 0.01 0.06 0.09 -0.04 3.06 3.17 2bceA1 PHE 23 HD2 0.01 -0.11 0.08 -0.04 7.28 7.21 2bceA1 PHE 23 HE2 0.00 0.00 0.03 -0.04 7.38 7.37 2bceA1 PHE 23 HZ -0.00 0.01 0.01 -0.04 7.32 7.30 2bceA1 GLY 24 H 0.15 0.12 -0.87 -0.55 8.43 7.28 2bceA1 GLY 24 HA2 0.07 0.04 0.20 -0.51 4.01 3.80 2bceA1 GLY 24 HA3 0.07 0.15 0.59 -0.51 4.01 4.32 2bceA1 ASP 25 H 0.10 -0.19 -0.26 -0.55 8.40 7.51 2bceA1 ASP 25 HA 0.04 0.36 0.50 -0.75 4.63 4.77 2bceA1 ASP 25 HB2 -0.02 -0.19 -0.04 -0.04 2.71 2.42 2bceA1 ASP 25 HB3 -0.01 0.15 0.06 -0.04 2.70 2.85 2bceA1 SER 26 H 0.03 0.74 0.43 -0.55 8.46 9.11 2bceA1 SER 26 HA 0.03 -0.02 0.81 -0.75 4.49 4.56 2bceA1 SER 26 HB2 0.03 -0.08 -0.06 -0.04 3.95 3.79 2bceA1 SER 26 HB3 0.03 0.01 -0.27 -0.04 3.93 3.67 2bceA1 VAL 27 H 0.04 0.46 0.28 -0.55 8.24 8.46 2bceA1 VAL 27 HA 0.08 0.26 0.92 -0.75 4.13 4.64 2bceA1 VAL 27 HB 0.09 0.04 -0.10 -0.04 2.12 2.10 2bceA1 VAL 27 HG13 0.11 -0.00 0.02 -0.04 0.97 1.06 2bceA1 VAL 27 HG23 0.25 0.00 -0.24 -0.04 0.95 0.92 2bceA1 ASP 28 H 0.10 0.77 0.32 -0.55 8.40 9.04 2bceA1 ASP 28 HA -0.11 0.18 0.97 -0.75 4.63 4.91 2bceA1 ASP 28 HB2 0.23 0.06 0.25 -0.04 2.71 3.20 2bceA1 ASP 28 HB3 0.10 0.01 0.02 -0.04 2.70 2.78 2bceA1 ILE 29 H -0.36 0.78 0.41 -0.55 8.25 8.53 2bceA1 ILE 29 HA -0.59 0.35 1.17 -0.75 4.18 4.36 2bceA1 ILE 29 HB -0.29 -0.05 0.16 -0.04 1.89 1.67 2bceA1 ILE 29 HG12 -0.14 -0.02 -0.14 -0.04 1.49 1.15 2bceA1 ILE 29 HG13 -0.08 0.05 -0.38 -0.04 1.21 0.75 2bceA1 ILE 29 HG23 -0.74 -0.01 -0.14 -0.04 0.93 -0.01 2bceA1 ILE 29 HD13 0.10 -0.02 -0.06 -0.04 0.88 0.85 2bceA1 PHE 30 H -0.31 0.78 0.38 -0.55 8.34 8.64 2bceA1 PHE 30 HA -0.15 0.28 0.97 -0.75 4.62 4.96 2bceA1 PHE 30 HB2 -0.14 -0.09 0.14 -0.04 3.15 3.02 2bceA1 PHE 30 HB3 0.00 0.02 -0.04 -0.04 3.06 3.00 2bceA1 PHE 30 HD2 0.07 0.05 -0.25 -0.04 7.28 7.11 2bceA1 PHE 30 HE2 0.18 0.05 -0.15 -0.04 7.38 7.42 2bceA1 PHE 30 HZ 0.13 0.04 -0.12 -0.04 7.32 7.34 2bceA1 LYS 31 H -0.12 0.79 0.14 -0.55 8.42 8.68 2bceA1 LYS 31 HA -0.19 0.09 0.91 -0.75 4.32 4.38 2bceA1 LYS 31 HB2 -0.31 -0.04 -0.39 -0.04 1.87 1.10 2bceA1 LYS 31 HB3 -0.40 -0.02 -0.61 -0.04 1.79 0.71 2bceA1 LYS 31 HG2 -0.92 0.02 -0.16 -0.04 1.46 0.35 2bceA1 LYS 31 HG3 -0.61 0.00 -0.58 -0.04 1.46 0.23 2bceA1 LYS 31 HD2 -0.41 0.10 -0.38 -0.04 1.69 0.96 2bceA1 LYS 31 HD3 -1.10 -0.15 -0.19 -0.04 1.68 0.20 2bceA1 LYS 31 HE2 -0.48 -0.02 -0.12 -0.04 2.99 2.34 2bceA1 LYS 31 HE3 -0.31 0.03 -0.16 -0.04 2.99 2.50 2bceA1 GLY 32 H 0.03 0.20 0.06 -0.55 8.43 8.18 2bceA1 GLY 32 HA2 -0.03 -0.08 0.27 -0.51 4.01 3.65 2bceA1 GLY 32 HA3 -0.13 0.18 0.56 -0.51 4.01 4.10 2bceA1 ILE 33 H 0.03 0.53 0.13 -0.55 8.25 8.39 2bceA1 ILE 33 HA -0.04 0.19 0.68 -0.75 4.18 4.26 2bceA1 ILE 33 HB -0.18 -0.05 0.01 -0.04 1.89 1.62 2bceA1 ILE 33 HG12 0.14 0.03 -0.13 -0.04 1.49 1.49 2bceA1 ILE 33 HG13 0.06 -0.07 -0.27 -0.04 1.21 0.89 2bceA1 ILE 33 HG23 -0.02 0.04 -0.25 -0.04 0.93 0.66 2bceA1 ILE 33 HD13 0.12 -0.00 -0.17 -0.04 0.88 0.78 2bceA1 PRO 34 HA -0.39 0.20 0.67 -0.51 4.44 4.41 2bceA1 PRO 34 HB2 -0.25 0.08 0.04 -0.04 2.28 2.11 2bceA1 PRO 34 HB3 -0.27 -0.01 0.07 -0.04 2.02 1.77 2bceA1 PRO 34 HG2 -0.41 0.01 0.07 -0.04 2.03 1.65 2bceA1 PRO 34 HG3 -0.91 0.03 0.04 -0.04 2.03 1.15 2bceA1 PRO 34 HD2 -0.30 0.05 0.19 -0.04 3.68 3.58 2bceA1 PRO 34 HD3 -0.15 0.23 0.18 -0.04 3.65 3.88 2bceA1 PHE 35 H -0.65 0.40 0.22 -0.55 8.34 7.76 2bceA1 PHE 35 HA -0.50 0.17 0.84 -0.75 4.62 4.37 2bceA1 PHE 35 HB2 -0.30 0.03 0.04 -0.04 3.15 2.88 2bceA1 PHE 35 HB3 -0.81 0.00 -0.07 -0.04 3.06 2.15 2bceA1 PHE 35 HD2 -0.13 -0.02 -0.34 -0.04 7.28 6.74 2bceA1 PHE 35 HE2 0.12 0.05 -0.07 -0.04 7.38 7.44 2bceA1 PHE 35 HZ 0.27 0.18 0.04 -0.04 7.32 7.77 2bceA1 ALA 36 H -0.38 0.28 0.08 -0.55 8.40 7.83 2bceA1 ALA 36 HA 0.04 0.02 0.47 -0.75 4.34 4.11 2bceA1 ALA 36 HB3 -0.18 0.01 -0.06 -0.04 1.41 1.14 2bceA1 ALA 37 H -0.03 0.69 -0.06 -0.55 8.40 8.46 2bceA1 ALA 37 HA -0.18 -0.00 0.54 -0.75 4.34 3.94 2bceA1 ALA 37 HB3 -0.10 0.03 0.01 -0.04 1.41 1.30 2bceA1 ALA 38 H -0.12 0.06 0.13 -0.55 8.40 7.92 2bceA1 ALA 38 HA -0.14 -0.03 0.43 -0.75 4.34 3.84 2bceA1 ALA 38 HB3 -0.05 -0.01 0.10 -0.04 1.41 1.40 2bceA1 PRO 39 HA -0.09 0.04 0.48 -0.51 4.44 4.37 2bceA1 PRO 39 HB2 -0.08 0.12 -0.04 -0.04 2.28 2.24 2bceA1 PRO 39 HB3 -0.07 0.01 0.12 -0.04 2.02 2.03 2bceA1 PRO 39 HG2 -0.07 0.03 0.09 -0.04 2.03 2.04 2bceA1 PRO 39 HG3 -0.06 -0.06 0.09 -0.04 2.03 1.97 2bceA1 PRO 39 HD2 -0.10 -0.02 0.33 -0.04 3.68 3.85 2bceA1 PRO 39 HD3 -0.16 0.11 0.26 -0.04 3.65 3.82 2bceA1 LYS 40 H -0.09 0.18 0.12 -0.55 8.42 8.06 2bceA1 LYS 40 HA -0.08 0.05 0.63 -0.75 4.32 4.16 2bceA1 LYS 40 HB2 -0.10 0.00 0.06 -0.04 1.87 1.78 2bceA1 LYS 40 HB3 -0.09 0.05 0.01 -0.04 1.79 1.73 2bceA1 LYS 40 HG2 -0.07 0.03 -0.00 -0.04 1.46 1.37 2bceA1 LYS 40 HG3 -0.07 -0.01 0.00 -0.04 1.46 1.34 2bceA1 LYS 40 HD2 -0.06 0.02 -0.00 -0.04 1.69 1.60 2bceA1 LYS 40 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.54 2bceA1 LYS 40 HE2 -0.05 -0.03 -0.01 -0.04 2.99 2.86 2bceA1 LYS 40 HE3 -0.07 0.06 0.01 -0.04 2.99 2.96 2bceA1 ALA 41 H -0.10 0.12 0.11 -0.55 8.40 7.99 2bceA1 ALA 41 HA -0.15 -0.04 0.35 -0.75 4.34 3.75 2bceA1 ALA 41 HB3 -0.10 0.04 0.13 -0.04 1.41 1.43 2bceA1 LEU 42 H -0.32 0.13 0.18 -0.55 8.37 7.82 2bceA1 LEU 42 HA -1.08 0.02 0.30 -0.75 4.35 2.82 2bceA1 LEU 42 HB2 -0.24 0.15 -0.12 -0.04 1.64 1.40 2bceA1 LEU 42 HB3 -0.36 -0.07 0.12 -0.04 1.64 1.29 2bceA1 LEU 42 HG -0.19 -0.07 -0.27 -0.04 1.64 1.06 2bceA1 LEU 42 HD13 -0.08 -0.01 -0.26 -0.04 0.93 0.54 2bceA1 LEU 42 HD23 -0.16 0.03 -0.06 -0.04 0.89 0.66 2bceA1 GLU 43 H -0.37 0.43 -0.12 -0.55 8.60 7.99 2bceA1 GLU 43 HA -0.19 0.09 0.83 -0.75 4.29 4.27 2bceA1 GLU 43 HB2 -0.15 0.01 -0.03 -0.04 2.09 1.88 2bceA1 GLU 43 HB3 -0.12 -0.03 0.05 -0.04 1.99 1.84 2bceA1 GLU 43 HG2 -0.17 0.21 -0.50 -0.04 2.34 1.84 2bceA1 GLU 43 HG3 -0.11 -0.10 -0.13 -0.04 2.34 1.97 2bceA1 LYS 44 H -0.13 0.06 0.10 -0.55 8.42 7.89 2bceA1 LYS 44 HA -0.09 0.03 0.41 -0.75 4.32 3.92 2bceA1 LYS 44 HB2 -0.33 -0.04 0.09 -0.04 1.87 1.55 2bceA1 LYS 44 HB3 -0.54 0.12 0.10 -0.04 1.79 1.43 2bceA1 LYS 44 HG2 -1.53 0.00 0.02 -0.04 1.46 -0.09 2bceA1 LYS 44 HG3 -0.38 -0.05 0.05 -0.04 1.46 1.04 2bceA1 LYS 44 HD2 -0.87 -0.04 0.00 -0.04 1.69 0.74 2bceA1 LYS 44 HD3 -0.51 -0.02 0.02 -0.04 1.68 1.14 2bceA1 LYS 44 HE2 -0.85 0.09 0.01 -0.04 2.99 2.19 2bceA1 LYS 44 HE3 -3.30 -0.01 0.01 -0.04 2.99 -0.36 2bceA1 PRO 45 HA -0.03 0.09 0.60 -0.51 4.44 4.58 2bceA1 PRO 45 HB2 0.07 0.07 -0.00 -0.04 2.28 2.37 2bceA1 PRO 45 HB3 0.05 -0.01 0.09 -0.04 2.02 2.11 2bceA1 PRO 45 HG2 0.17 0.05 -0.04 -0.04 2.03 2.16 2bceA1 PRO 45 HG3 0.24 0.03 -0.32 -0.04 2.03 1.94 2bceA1 PRO 45 HD2 0.03 0.02 0.18 -0.04 3.68 3.87 2bceA1 PRO 45 HD3 0.13 0.15 0.12 -0.04 3.65 4.00 2bceA1 GLU 46 H -0.03 0.23 0.17 -0.55 8.60 8.43 2bceA1 GLU 46 HA 0.02 0.17 0.78 -0.75 4.29 4.50 2bceA1 GLU 46 HB2 -0.03 -0.02 -0.01 -0.04 2.09 1.99 2bceA1 GLU 46 HB3 -0.01 0.02 0.03 -0.04 1.99 1.99 2bceA1 GLU 46 HG2 -0.03 0.01 -0.04 -0.04 2.34 2.24 2bceA1 GLU 46 HG3 -0.05 0.08 -0.37 -0.04 2.34 1.96 2bceA1 ARG 47 H 0.05 0.10 0.09 -0.55 8.46 8.15 2bceA1 ARG 47 HA 0.13 0.12 0.32 -0.75 4.34 4.16 2bceA1 ARG 47 HB2 0.07 -0.06 0.06 -0.04 1.90 1.93 2bceA1 ARG 47 HB3 0.11 0.14 -0.03 -0.04 1.80 1.98 2bceA1 ARG 47 HG2 0.13 0.05 0.01 -0.04 1.67 1.82 2bceA1 ARG 47 HG3 0.11 -0.03 0.03 -0.04 1.67 1.74 2bceA1 ARG 47 HD2 0.07 0.03 -0.00 -0.04 3.22 3.27 2bceA1 ARG 47 HD3 0.06 -0.04 0.02 -0.04 3.22 3.22 2bceA1 HIS 48 H 0.24 0.14 -0.06 -0.55 8.41 8.19 2bceA1 HIS 48 HA 0.05 0.05 0.46 -0.75 4.63 4.43 2bceA1 HIS 48 HB2 0.04 -0.07 -0.43 -0.04 3.26 2.76 2bceA1 HIS 48 HB3 0.27 0.01 -0.13 -0.04 3.20 3.31 2bceA1 HIS 48 HD2 -0.11 0.13 0.00 -0.04 6.97 6.95 2bceA1 HIS 48 HE1 0.19 -0.04 -0.06 -0.04 7.75 7.80 2bceA1 PRO 49 HA 0.09 0.01 0.50 -0.51 4.44 4.53 2bceA1 PRO 49 HB2 0.08 0.05 0.01 -0.04 2.28 2.38 2bceA1 PRO 49 HB3 0.05 -0.01 0.11 -0.04 2.02 2.12 2bceA1 PRO 49 HG2 -0.11 -0.01 0.08 -0.04 2.03 1.95 2bceA1 PRO 49 HG3 -0.04 0.05 0.05 -0.04 2.03 2.05 2bceA1 PRO 49 HD2 -0.81 0.06 0.19 -0.04 3.68 3.08 2bceA1 PRO 49 HD3 -0.22 0.15 0.22 -0.04 3.65 3.76 2bceA1 GLY 50 H 0.07 0.00 0.15 -0.55 8.43 8.11 2bceA1 GLY 50 HA2 -0.16 0.17 0.58 -0.51 4.01 4.09 2bceA1 GLY 50 HA3 -0.05 -0.04 0.36 -0.51 4.01 3.77 2bceA1 TRP 51 H -0.57 0.83 0.40 -0.55 7.97 8.08 2bceA1 TRP 51 HA 0.09 0.07 0.85 -0.75 4.62 4.87 2bceA1 TRP 51 HB2 0.09 -0.04 0.07 -0.04 3.23 3.32 2bceA1 TRP 51 HB3 0.13 0.03 -0.09 -0.04 3.23 3.25 2bceA1 TRP 51 HD1 0.11 0.24 -0.42 -0.04 7.22 7.11 2bceA1 TRP 51 HE1 0.11 0.36 -0.09 -0.04 10.20 10.53 2bceA1 TRP 51 HE3 0.10 0.18 -0.10 -0.04 7.59 7.73 2bceA1 TRP 51 HZ2 0.05 0.04 -0.36 -0.04 7.44 7.14 2bceA1 TRP 51 HZ3 -0.24 0.00 -0.12 -0.04 7.13 6.73 2bceA1 TRP 51 HH2 0.03 0.01 -0.12 -0.04 7.19 7.07 2bceA1 GLN 52 H 0.27 0.07 0.13 -0.55 8.47 8.39 2bceA1 GLN 52 HA 0.14 0.13 0.70 -0.75 4.36 4.57 2bceA1 GLN 52 HB2 0.12 -0.06 0.12 -0.04 2.15 2.29 2bceA1 GLN 52 HB3 0.11 0.01 0.07 -0.04 2.02 2.18 2bceA1 GLN 52 HG2 0.16 -0.01 0.05 -0.04 2.40 2.56 2bceA1 GLN 52 HG3 0.15 0.02 -0.35 -0.04 2.39 2.18 2bceA1 GLN 52 HE21 0.06 -0.01 -0.00 -0.04 6.97 6.97 2bceA1 GLN 52 HE22 0.08 0.02 0.01 -0.04 7.69 7.76 2bceA1 GLY 53 H 0.17 0.05 0.15 -0.55 8.43 8.26 2bceA1 GLY 53 HA2 0.13 -0.01 0.34 -0.51 4.01 3.97 2bceA1 GLY 53 HA3 0.17 0.03 0.37 -0.51 4.01 4.06 2bceA1 THR 54 H 0.15 0.12 0.11 -0.55 8.28 8.12 2bceA1 THR 54 HA 0.39 0.29 0.84 -0.75 4.39 5.16 2bceA1 THR 54 HB 0.10 -0.04 0.03 -0.04 4.32 4.36 2bceA1 THR 54 HG23 0.17 0.02 -0.44 -0.04 1.22 0.93 2bceA1 LEU 55 H 0.39 0.78 0.21 -0.55 8.37 9.21 2bceA1 LEU 55 HA -0.12 -0.00 0.44 -0.75 4.35 3.91 2bceA1 LEU 55 HB2 -0.72 0.07 0.08 -0.04 1.64 1.03 2bceA1 LEU 55 HB3 -0.00 -0.04 0.21 -0.04 1.64 1.77 2bceA1 LEU 55 HG -0.42 -0.04 0.01 -0.04 1.64 1.14 2bceA1 LEU 55 HD13 -1.12 0.01 -0.00 -0.04 0.93 -0.23 2bceA1 LEU 55 HD23 -0.12 0.02 -0.38 -0.04 0.89 0.36 2bceA1 LYS 56 H -0.04 0.13 0.21 -0.55 8.42 8.16 2bceA1 LYS 56 HA 0.03 0.14 0.75 -0.75 4.32 4.48 2bceA1 ALA 57 H 0.06 0.67 0.31 -0.55 8.40 8.89 2bceA1 ALA 57 HA -0.05 0.25 0.79 -0.75 4.34 4.57 2bceA1 ALA 57 HB3 0.12 -0.04 -0.03 -0.04 1.41 1.42 2bceA1 LYS 58 H -0.07 0.28 -0.24 -0.55 8.42 7.84 2bceA1 LYS 58 HA -0.14 0.20 0.91 -0.75 4.32 4.53 2bceA1 LYS 58 HB2 -0.06 0.00 -0.02 -0.04 1.87 1.76 2bceA1 LYS 58 HB3 -0.07 -0.03 0.09 -0.04 1.79 1.74 2bceA1 LYS 58 HG2 -0.09 0.06 -0.30 -0.04 1.46 1.10 2bceA1 LYS 58 HG3 -0.05 -0.07 -0.24 -0.04 1.46 1.07 2bceA1 LYS 58 HD2 -0.03 -0.04 -0.05 -0.04 1.69 1.52 2bceA1 LYS 58 HD3 -0.05 -0.04 -0.06 -0.04 1.68 1.49 2bceA1 LYS 58 HE2 -0.05 0.33 -0.14 -0.04 2.99 3.09 2bceA1 LYS 58 HE3 -0.02 -0.05 -0.09 -0.04 2.99 2.79 2bceA1 SER 59 H -0.13 0.41 -0.08 -0.55 8.46 8.12 2bceA1 SER 59 HA -0.17 0.05 0.42 -0.75 4.49 4.03 2bceA1 SER 59 HB2 0.00 -0.03 0.05 -0.04 3.95 3.93 2bceA1 SER 59 HB3 -0.04 0.13 -0.12 -0.04 3.93 3.86 2bceA1 PHE 60 H 0.05 0.09 0.03 -0.55 8.34 7.96 2bceA1 PHE 60 HA 0.00 -0.01 0.39 -0.75 4.62 4.25 2bceA1 PHE 60 HB2 0.04 -0.06 0.04 -0.04 3.15 3.12 2bceA1 PHE 60 HB3 0.03 0.15 -0.10 -0.04 3.06 3.09 2bceA1 PHE 60 HD2 0.12 -0.00 -0.04 -0.04 7.28 7.32 2bceA1 PHE 60 HE2 0.39 0.06 -0.08 -0.04 7.38 7.71 2bceA1 PHE 60 HZ 0.60 -0.02 -0.20 -0.04 7.32 7.67 2bceA1 LYS 61 H 0.09 0.06 0.08 -0.55 8.42 8.10 2bceA1 LYS 61 HA -0.11 0.10 0.61 -0.75 4.32 4.16 2bceA1 LYS 61 HB2 -0.19 -0.04 -0.01 -0.04 1.87 1.59 2bceA1 LYS 61 HB3 -0.41 0.08 0.01 -0.04 1.79 1.43 2bceA1 LYS 61 HG2 -0.36 0.03 -0.02 -0.04 1.46 1.07 2bceA1 LYS 61 HG3 -1.50 0.03 -0.06 -0.04 1.46 -0.12 2bceA1 LYS 61 HD2 -0.47 -0.03 0.01 -0.04 1.69 1.16 2bceA1 LYS 61 HD3 -0.25 0.01 -0.07 -0.04 1.68 1.33 2bceA1 LYS 61 HE2 -0.29 0.08 0.02 -0.04 2.99 2.76 2bceA1 LYS 61 HE3 -0.62 0.04 -0.01 -0.04 2.99 2.37 2bceA1 LYS 62 H -0.05 0.09 0.09 -0.55 8.42 7.99 2bceA1 LYS 62 HA -0.01 -0.04 0.36 -0.75 4.32 3.88 2bceA1 LYS 62 HB2 0.00 0.04 0.07 -0.04 1.87 1.94 2bceA1 LYS 62 HB3 0.01 0.04 -0.06 -0.04 1.79 1.73 2bceA1 LYS 62 HG2 0.01 -0.04 0.01 -0.04 1.46 1.40 2bceA1 LYS 62 HG3 -0.01 -0.00 0.02 -0.04 1.46 1.43 2bceA1 LYS 62 HD2 -0.00 -0.00 -0.07 -0.04 1.69 1.57 2bceA1 LYS 62 HD3 0.00 0.05 -0.21 -0.04 1.68 1.48 2bceA1 LYS 62 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 2bceA1 LYS 62 HE3 0.02 -0.05 0.00 -0.04 2.99 2.91 2bceA1 ARG 63 H -0.04 -0.02 0.12 -0.55 8.46 7.97 2bceA1 ARG 63 HA -0.04 0.19 0.63 -0.75 4.34 4.37 2bceA1 ARG 63 HB2 -0.10 -0.01 0.03 -0.04 1.90 1.78 2bceA1 ARG 63 HB3 -0.17 -0.03 0.15 -0.04 1.80 1.71 2bceA1 ARG 63 HG2 -0.31 0.08 -0.05 -0.04 1.67 1.35 2bceA1 ARG 63 HG3 -0.20 -0.06 -0.02 -0.04 1.67 1.35 2bceA1 ARG 63 HD2 -0.67 0.04 -0.01 -0.04 3.22 2.54 2bceA1 ARG 63 HD3 -0.85 -0.02 -0.08 -0.04 3.22 2.22 2bceA1 CYS 64 H -0.07 0.09 0.08 -0.55 8.50 8.05 2bceA1 CYS 64 HA -0.01 0.35 0.45 -0.75 4.58 4.63 2bceA1 CYS 64 HB2 -0.05 0.07 0.03 -0.04 2.97 2.98 2bceA1 CYS 64 HB3 -0.02 -0.09 0.07 -0.04 2.97 2.89 2bceA1 LEU 65 H -0.02 0.06 -0.02 -0.55 8.37 7.84 2bceA1 LEU 65 HA -0.01 0.35 0.49 -0.75 4.35 4.44 2bceA1 LEU 65 HB2 -0.03 -0.05 0.04 -0.04 1.64 1.56 2bceA1 LEU 65 HB3 -0.02 0.03 -0.09 -0.04 1.64 1.52 2bceA1 LEU 65 HG -0.02 -0.10 -0.30 -0.04 1.64 1.18 2bceA1 LEU 65 HD13 -0.03 0.00 -0.21 -0.04 0.93 0.65 2bceA1 LEU 65 HD23 -0.03 0.02 -0.35 -0.04 0.89 0.49 2bceA1 GLN 66 H 0.02 0.42 0.44 -0.55 8.47 8.80 2bceA1 GLN 66 HA -0.07 0.08 0.58 -0.75 4.36 4.20 2bceA1 GLN 66 HB2 -0.08 0.13 0.13 -0.04 2.15 2.29 2bceA1 GLN 66 HB3 -0.06 0.07 -0.16 -0.04 2.02 1.83 2bceA1 GLN 66 HG2 0.02 0.15 -0.12 -0.04 2.40 2.42 2bceA1 GLN 66 HG3 0.05 -0.11 -0.28 -0.04 2.39 2.01 2bceA1 GLN 66 HE21 -0.03 -0.04 -0.13 -0.04 6.97 6.73 2bceA1 GLN 66 HE22 -0.01 -0.07 -0.18 -0.04 7.69 7.39 2bceA1 ALA 67 H -0.11 0.75 0.42 -0.55 8.40 8.91 2bceA1 ALA 67 HA 0.28 0.11 0.84 -0.75 4.34 4.82 2bceA1 ALA 67 HB3 0.08 -0.01 0.02 -0.04 1.41 1.46 2bceA1 THR 68 H 0.21 0.10 0.24 -0.55 8.28 8.28 2bceA1 THR 68 HA 0.06 0.15 0.87 -0.75 4.39 4.72 2bceA1 THR 68 HB -0.01 0.03 0.29 -0.04 4.32 4.59 2bceA1 THR 68 HG23 -0.18 0.03 0.02 -0.04 1.22 1.05 2bceA1 LEU 69 H 0.04 0.29 0.29 -0.55 8.37 8.43 2bceA1 LEU 69 HA 0.02 0.14 0.42 -0.75 4.35 4.18 2bceA1 LEU 69 HB2 -0.01 -0.05 0.15 -0.04 1.64 1.69 2bceA1 LEU 69 HB3 -0.03 0.05 0.05 -0.04 1.64 1.67 2bceA1 LEU 69 HG -0.00 0.05 -0.03 -0.04 1.64 1.62 2bceA1 LEU 69 HD13 -0.04 -0.01 -0.01 -0.04 0.93 0.84 2bceA1 LEU 69 HD23 -0.11 0.01 -0.05 -0.04 0.89 0.70 2bceA1 THR 70 H 0.04 -0.02 -0.19 -0.55 8.28 7.56 2bceA1 THR 70 HA 0.02 0.13 0.47 -0.75 4.39 4.26 2bceA1 THR 70 HB 0.03 0.06 0.06 -0.04 4.32 4.43 2bceA1 THR 70 HG23 0.02 -0.00 0.05 -0.04 1.22 1.24 2bceA1 GLN 71 H 0.11 0.08 -0.34 -0.55 8.47 7.78 2bceA1 GLN 71 HA 0.13 -0.01 0.30 -0.75 4.36 4.02 2bceA1 GLN 71 HB2 0.07 0.10 -0.19 -0.04 2.15 2.09 2bceA1 GLN 71 HB3 0.12 0.08 0.18 -0.04 2.02 2.36 2bceA1 GLN 71 HG2 0.32 0.03 0.02 -0.04 2.40 2.73 2bceA1 GLN 71 HG3 0.15 0.08 -0.12 -0.04 2.39 2.46 2bceA1 GLN 71 HE21 -0.14 0.31 0.17 -0.04 6.97 7.27 2bceA1 GLN 71 HE22 -0.05 0.33 0.09 -0.04 7.69 8.03 2bceA1 ASP 72 H 0.08 -0.11 -0.15 -0.55 8.40 7.68 2bceA1 ASP 72 HA 0.03 0.28 0.88 -0.75 4.63 5.07 2bceA1 ASP 72 HB2 0.02 -0.01 0.02 -0.04 2.71 2.70 2bceA1 ASP 72 HB3 0.03 0.07 -0.01 -0.04 2.70 2.76 2bceA1 SER 73 H 0.06 0.04 0.13 -0.55 8.46 8.14 2bceA1 SER 73 HA -0.07 0.18 0.73 -0.75 4.49 4.58 2bceA1 SER 73 HB2 -0.23 0.06 0.11 -0.04 3.95 3.85 2bceA1 SER 73 HB3 -0.07 0.04 -0.12 -0.04 3.93 3.74 2bceA1 THR 74 H -0.17 0.09 0.15 -0.55 8.28 7.80 2bceA1 THR 74 HA -0.05 0.29 0.88 -0.75 4.39 4.75 2bceA1 THR 74 HB -0.05 0.02 0.12 -0.04 4.32 4.36 2bceA1 THR 74 HG23 -0.03 -0.01 -0.03 -0.04 1.22 1.11 2bceA1 TYR 75 H 0.05 0.60 0.41 -0.55 8.29 8.80 2bceA1 TYR 75 HA -0.02 0.11 0.71 -0.75 4.56 4.61 2bceA1 TYR 75 HB2 -0.03 0.01 -0.06 -0.04 3.06 2.95 2bceA1 TYR 75 HB3 -0.02 -0.04 0.01 -0.04 2.98 2.88 2bceA1 TYR 75 HD2 -0.01 0.01 -0.06 -0.04 7.15 7.04 2bceA1 TYR 75 HE2 -0.00 -0.07 -0.01 -0.04 6.85 6.72 2bceA1 GLY 76 H 0.06 0.09 0.10 -0.55 8.43 8.14 2bceA1 GLY 76 HA2 0.02 -0.08 0.25 -0.51 4.01 3.69 2bceA1 GLY 76 HA3 0.01 0.36 0.39 -0.51 4.01 4.27 2bceA1 ASN 77 H 0.00 0.70 0.09 -0.55 8.53 8.77 2bceA1 ASN 77 HA -0.01 0.02 0.51 -0.75 4.76 4.52 2bceA1 ASN 77 HB2 -0.00 0.06 -0.36 -0.04 2.88 2.54 2bceA1 ASN 77 HB3 0.02 0.20 -0.17 -0.04 2.79 2.79 2bceA1 ASN 77 HD21 -0.01 -0.01 0.04 -0.04 7.03 7.01 2bceA1 ASN 77 HD22 -0.01 0.08 0.04 -0.04 7.74 7.80 2bceA1 GLU 78 H -0.02 0.15 0.08 -0.55 8.60 8.27 2bceA1 GLU 78 HA -0.02 0.02 0.44 -0.75 4.29 3.97 2bceA1 GLU 78 HB2 -0.03 -0.02 0.05 -0.04 2.09 2.05 2bceA1 GLU 78 HB3 -0.04 0.14 -0.04 -0.04 1.99 2.01 2bceA1 GLU 78 HG2 -0.04 -0.01 0.03 -0.04 2.34 2.28 2bceA1 GLU 78 HG3 -0.03 -0.07 0.05 -0.04 2.34 2.24 2bceA1 ASP 79 H 0.01 0.03 -0.26 -0.55 8.40 7.63 2bceA1 ASP 79 HA -0.01 0.07 0.60 -0.75 4.63 4.53 2bceA1 ASP 79 HB2 0.02 0.00 0.07 -0.04 2.71 2.76 2bceA1 ASP 79 HB3 0.06 -0.03 0.13 -0.04 2.70 2.82 2bceA1 CYS 80 H -0.04 0.13 -0.01 -0.55 8.50 8.04 2bceA1 CYS 80 HA 0.28 0.26 0.66 -0.75 4.58 5.03 2bceA1 CYS 80 HB2 0.06 -0.15 -0.23 -0.04 2.97 2.60 2bceA1 CYS 80 HB3 0.04 0.28 -0.70 -0.04 2.97 2.55 2bceA1 LEU 81 H -0.28 0.03 0.02 -0.55 8.37 7.59 2bceA1 LEU 81 HA -0.13 0.25 0.62 -0.75 4.35 4.33 2bceA1 LEU 81 HB2 -0.61 0.06 0.12 -0.04 1.64 1.17 2bceA1 LEU 81 HB3 -1.30 0.01 0.07 -0.04 1.64 0.38 2bceA1 LEU 81 HG -0.17 -0.05 0.07 -0.04 1.64 1.45 2bceA1 LEU 81 HD13 -0.13 0.04 0.02 -0.04 0.93 0.82 2bceA1 LEU 81 HD23 0.12 0.00 -0.13 -0.04 0.89 0.84 2bceA1 TYR 82 H 0.22 0.53 0.25 -0.55 8.29 8.74 2bceA1 TYR 82 HA -0.02 0.22 0.76 -0.75 4.56 4.76 2bceA1 TYR 82 HB2 0.06 0.01 -0.10 -0.04 3.06 2.98 2bceA1 TYR 82 HB3 0.01 -0.10 -0.17 -0.04 2.98 2.69 2bceA1 TYR 82 HD2 -0.07 0.08 -0.55 -0.04 7.15 6.57 2bceA1 TYR 82 HE2 -0.08 0.07 -0.30 -0.04 6.85 6.50 2bceA1 LEU 83 H 0.15 0.66 0.31 -0.55 8.37 8.94 2bceA1 LEU 83 HA 0.34 0.20 1.16 -0.75 4.35 5.30 2bceA1 LEU 83 HB2 0.05 0.10 0.15 -0.04 1.64 1.90 2bceA1 LEU 83 HB3 0.01 -0.04 -0.06 -0.04 1.64 1.51 2bceA1 LEU 83 HG -0.38 0.13 -0.06 -0.04 1.64 1.29 2bceA1 LEU 83 HD13 -0.46 -0.02 -0.28 -0.04 0.93 0.12 2bceA1 LEU 83 HD23 -0.75 -0.01 -0.10 -0.04 0.89 -0.02 2bceA1 ASN 84 H 0.29 0.88 0.51 -0.55 8.53 9.66 2bceA1 ASN 84 HA -0.04 0.16 0.92 -0.75 4.76 5.05 2bceA1 ASN 84 HB2 0.59 -0.02 0.14 -0.04 2.88 3.54 2bceA1 ASN 84 HB3 -0.22 0.08 0.22 -0.04 2.79 2.84 2bceA1 ASN 84 HD21 0.46 -0.02 -0.20 -0.04 7.03 7.23 2bceA1 ASN 84 HD22 0.62 0.05 -0.14 -0.04 7.74 8.23 2bceA1 ILE 85 H -0.27 0.70 0.43 -0.55 8.25 8.56 2bceA1 ILE 85 HA 0.23 0.38 1.19 -0.75 4.18 5.23 2bceA1 ILE 85 HB -0.04 -0.08 0.04 -0.04 1.89 1.77 2bceA1 ILE 85 HG12 -0.06 0.09 -0.21 -0.04 1.49 1.27 2bceA1 ILE 85 HG13 -0.12 -0.17 -0.57 -0.04 1.21 0.31 2bceA1 ILE 85 HG23 -0.07 0.02 -0.16 -0.04 0.93 0.68 2bceA1 ILE 85 HD13 -0.75 0.00 -0.17 -0.04 0.88 -0.08 2bceA1 TRP 86 H 0.48 0.57 0.37 -0.55 7.97 8.84 2bceA1 TRP 86 HA 0.12 0.30 0.99 -0.75 4.62 5.28 2bceA1 TRP 86 HB2 0.08 -0.01 0.15 -0.04 3.23 3.40 2bceA1 TRP 86 HB3 0.05 0.03 -0.05 -0.04 3.23 3.22 2bceA1 TRP 86 HD1 0.03 0.06 -0.08 -0.04 7.22 7.19 2bceA1 TRP 86 HE1 0.04 0.02 -0.05 -0.04 10.20 10.17 2bceA1 TRP 86 HE3 0.15 0.35 -0.14 -0.04 7.59 7.92 2bceA1 TRP 86 HZ2 0.17 0.02 -0.02 -0.04 7.44 7.58 2bceA1 TRP 86 HZ3 0.29 0.06 -0.08 -0.04 7.13 7.36 2bceA1 TRP 86 HH2 0.53 0.18 0.07 -0.04 7.19 7.93 2bceA1 VAL 87 H 0.21 0.60 0.24 -0.55 8.24 8.73 2bceA1 VAL 87 HA 0.18 0.25 0.96 -0.75 4.13 4.76 2bceA1 VAL 87 HB 0.26 -0.17 0.19 -0.04 2.12 2.37 2bceA1 VAL 87 HG13 0.16 0.09 -0.06 -0.04 0.97 1.12 2bceA1 VAL 87 HG23 0.31 0.00 -0.17 -0.04 0.95 1.05 2bceA1 PRO 88 HA 0.06 0.08 0.73 -0.51 4.44 4.80 2bceA1 PRO 88 HB2 -0.02 0.04 0.03 -0.04 2.28 2.28 2bceA1 PRO 88 HB3 0.01 -0.05 -0.11 -0.04 2.02 1.83 2bceA1 PRO 88 HG2 -0.01 -0.00 0.01 -0.04 2.03 1.98 2bceA1 PRO 88 HG3 -0.03 0.10 -0.02 -0.04 2.03 2.04 2bceA1 PRO 88 HD2 0.08 0.07 0.03 -0.04 3.68 3.82 2bceA1 PRO 88 HD3 0.09 0.21 0.01 -0.04 3.65 3.92 2bceA1 GLN 89 H 0.04 0.88 0.46 -0.55 8.47 9.31 2bceA1 GLN 89 HA 0.04 0.09 1.01 -0.75 4.36 4.76 2bceA1 GLN 89 HB2 0.05 -0.08 0.01 -0.04 2.15 2.08 2bceA1 GLN 89 HB3 0.05 0.24 -0.06 -0.04 2.02 2.21 2bceA1 GLN 89 HG2 0.09 0.07 -0.30 -0.04 2.40 2.23 2bceA1 GLN 89 HG3 0.08 -0.09 -0.07 -0.04 2.39 2.27 2bceA1 GLN 89 HE21 0.13 0.09 -0.01 -0.04 6.97 7.14 2bceA1 GLN 89 HE22 0.16 -0.09 -0.02 -0.04 7.69 7.70 2bceA1 GLY 90 H 0.04 0.14 0.06 -0.55 8.43 8.12 2bceA1 GLY 90 HA2 0.03 0.06 0.63 -0.51 4.01 4.23 2bceA1 GLY 90 HA3 0.04 -0.06 0.30 -0.51 4.01 3.77 2bceA1 ARG 91 H 0.06 -0.04 0.08 -0.55 8.46 8.00 2bceA1 ARG 91 HA 0.05 0.41 0.55 -0.75 4.34 4.60 2bceA1 ARG 91 HB2 0.08 0.15 0.11 -0.04 1.90 2.19 2bceA1 ARG 91 HB3 0.06 -0.19 0.20 -0.04 1.80 1.82 2bceA1 ARG 91 HG2 0.04 0.01 -0.29 -0.04 1.67 1.39 2bceA1 ARG 91 HG3 0.05 0.04 0.03 -0.04 1.67 1.74 2bceA1 ARG 91 HD2 0.05 0.08 0.06 -0.04 3.22 3.36 2bceA1 ARG 91 HD3 0.04 -0.09 0.02 -0.04 3.22 3.14 2bceA1 LYS 92 H 0.05 -0.02 0.09 -0.55 8.42 7.98 2bceA1 LYS 92 HA 0.03 0.06 0.39 -0.75 4.32 4.05 2bceA1 LYS 92 HB2 0.05 -0.04 0.11 -0.04 1.87 1.95 2bceA1 LYS 92 HB3 0.04 0.01 -0.05 -0.04 1.79 1.74 2bceA1 LYS 92 HG2 0.03 0.01 0.04 -0.04 1.46 1.51 2bceA1 LYS 92 HG3 0.04 -0.04 0.09 -0.04 1.46 1.51 2bceA1 LYS 92 HD2 0.04 0.02 0.01 -0.04 1.69 1.71 2bceA1 LYS 92 HD3 0.03 -0.00 0.00 -0.04 1.68 1.66 2bceA1 LYS 92 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 2bceA1 LYS 92 HE3 0.02 -0.01 0.01 -0.04 2.99 2.98 2bceA1 GLU 93 H 0.06 0.11 -0.10 -0.55 8.60 8.12 2bceA1 GLU 93 HA 0.05 0.17 0.69 -0.75 4.29 4.45 2bceA1 GLU 93 HB2 0.06 0.00 0.06 -0.04 2.09 2.18 2bceA1 GLU 93 HB3 0.05 -0.03 -0.16 -0.04 1.99 1.81 2bceA1 GLU 93 HG2 0.09 -0.16 -0.08 -0.04 2.34 2.15 2bceA1 GLU 93 HG3 0.15 0.24 -0.29 -0.04 2.34 2.40 2bceA1 VAL 94 H 0.07 0.06 0.03 -0.55 8.24 7.85 2bceA1 VAL 94 HA 0.07 0.05 0.29 -0.75 4.13 3.79 2bceA1 VAL 94 HB 0.09 0.12 -0.02 -0.04 2.12 2.27 2bceA1 VAL 94 HG13 0.07 -0.03 -0.23 -0.04 0.97 0.74 2bceA1 VAL 94 HG23 0.07 0.00 -0.06 -0.04 0.95 0.92 2bceA1 SER 95 H 0.07 0.09 0.14 -0.55 8.46 8.22 2bceA1 SER 95 HA -0.01 0.02 0.48 -0.75 4.49 4.22 2bceA1 SER 95 HB2 0.05 0.01 0.09 -0.04 3.95 4.07 2bceA1 SER 95 HB3 -0.03 0.03 0.09 -0.04 3.93 3.99 2bceA1 HIS 96 H -0.32 0.28 0.24 -0.55 8.41 8.07 2bceA1 HIS 96 HA 0.04 0.08 0.66 -0.75 4.63 4.65 2bceA1 HIS 96 HB2 0.02 -0.06 0.03 -0.04 3.26 3.21 2bceA1 HIS 96 HB3 0.02 0.09 -0.11 -0.04 3.20 3.16 2bceA1 HIS 96 HD2 0.02 0.19 -0.10 -0.04 6.97 7.04 2bceA1 HIS 96 HE1 0.01 -0.03 -0.06 -0.04 7.75 7.64 2bceA1 ASP 97 H 0.11 0.12 -0.11 -0.55 8.40 7.97 2bceA1 ASP 97 HA 0.05 -0.02 0.08 -0.75 4.63 3.99 2bceA1 ASP 97 HB2 0.08 0.11 -0.08 -0.04 2.71 2.77 2bceA1 ASP 97 HB3 0.05 -0.00 0.17 -0.04 2.70 2.88 2bceA1 LEU 98 H 0.01 0.49 -0.23 -0.55 8.37 8.10 2bceA1 LEU 98 HA -0.04 0.15 0.57 -0.75 4.35 4.28 2bceA1 LEU 98 HB2 0.03 -0.06 -0.05 -0.04 1.64 1.52 2bceA1 LEU 98 HB3 -0.00 0.06 0.06 -0.04 1.64 1.72 2bceA1 LEU 98 HG -0.04 -0.06 -0.08 -0.04 1.64 1.42 2bceA1 LEU 98 HD13 0.01 -0.01 -0.15 -0.04 0.93 0.75 2bceA1 LEU 98 HD23 -0.08 0.06 0.02 -0.04 0.89 0.84 2bceA1 PRO 99 HA -0.00 0.16 0.59 -0.51 4.44 4.68 2bceA1 PRO 99 HB2 -0.02 -0.11 -0.07 -0.04 2.28 2.04 2bceA1 PRO 99 HB3 -0.03 0.29 -0.07 -0.04 2.02 2.16 2bceA1 PRO 99 HG2 -0.04 0.02 0.09 -0.04 2.03 2.06 2bceA1 PRO 99 HG3 -0.03 0.09 0.16 -0.04 2.03 2.21 2bceA1 PRO 99 HD2 -0.04 0.15 0.39 -0.04 3.68 4.14 2bceA1 PRO 99 HD3 -0.04 0.13 0.36 -0.04 3.65 4.06 2bceA1 VAL 100 H 0.03 0.81 0.37 -0.55 8.24 8.90 2bceA1 VAL 100 HA 0.08 0.19 1.06 -0.75 4.13 4.71 2bceA1 VAL 100 HB 0.08 -0.02 0.07 -0.04 2.12 2.21 2bceA1 VAL 100 HG13 0.12 -0.03 -0.23 -0.04 0.97 0.79 2bceA1 VAL 100 HG23 0.06 0.02 -0.23 -0.04 0.95 0.77 2bceA1 MET 101 H 0.13 0.83 0.29 -0.55 8.47 9.17 2bceA1 MET 101 HA 0.21 0.31 1.09 -0.75 4.52 5.37 2bceA1 MET 101 HB2 0.09 -0.01 0.15 -0.04 2.15 2.33 2bceA1 MET 101 HB3 0.01 -0.07 -0.06 -0.04 2.03 1.87 2bceA1 MET 101 HG2 -0.05 0.03 -0.12 -0.04 2.63 2.45 2bceA1 MET 101 HG3 -0.02 0.05 -0.23 -0.04 2.56 2.31 2bceA1 MET 101 HE3 -0.61 0.01 -0.22 -0.04 2.10 1.24 2bceA1 ILE 102 H 0.37 0.65 0.28 -0.55 8.25 8.99 2bceA1 ILE 102 HA 0.40 0.19 0.98 -0.75 4.18 5.00 2bceA1 ILE 102 HB 0.27 -0.04 0.13 -0.04 1.89 2.20 2bceA1 ILE 102 HG12 0.18 -0.01 -0.12 -0.04 1.49 1.50 2bceA1 ILE 102 HG13 0.19 0.01 -0.21 -0.04 1.21 1.17 2bceA1 ILE 102 HG23 0.30 -0.01 -0.22 -0.04 0.93 0.96 2bceA1 ILE 102 HD13 0.07 -0.00 -0.10 -0.04 0.88 0.81 2bceA1 TRP 103 H 0.55 0.71 0.35 -0.55 7.97 9.04 2bceA1 TRP 103 HA -0.53 0.30 0.80 -0.75 4.62 4.44 2bceA1 TRP 103 HB2 -0.25 -0.02 0.00 -0.04 3.23 2.91 2bceA1 TRP 103 HB3 0.12 0.01 0.25 -0.04 3.23 3.56 2bceA1 TRP 103 HD1 -0.05 -0.06 0.05 -0.04 7.22 7.12 2bceA1 TRP 103 HE1 -0.88 0.22 0.07 -0.04 10.20 9.58 2bceA1 TRP 103 HE3 -1.74 0.16 -0.30 -0.04 7.59 5.66 2bceA1 TRP 103 HZ2 -1.11 -0.06 -0.01 -0.04 7.44 6.22 2bceA1 TRP 103 HZ3 0.09 -0.05 -0.28 -0.04 7.13 6.85 2bceA1 TRP 103 HH2 -0.11 -0.13 -0.07 -0.04 7.19 6.84 2bceA1 ILE 104 H -0.30 0.69 0.42 -0.55 8.25 8.51 2bceA1 ILE 104 HA -0.26 0.16 0.85 -0.75 4.18 4.18 2bceA1 ILE 104 HB -0.10 0.00 0.15 -0.04 1.89 1.90 2bceA1 ILE 104 HG12 0.35 0.03 -0.14 -0.04 1.49 1.68 2bceA1 ILE 104 HG13 0.18 0.11 -0.16 -0.04 1.21 1.30 2bceA1 ILE 104 HG23 -0.14 -0.04 -0.13 -0.04 0.93 0.58 2bceA1 ILE 104 HD13 0.12 -0.01 -0.13 -0.04 0.88 0.82 2bceA1 TYR 105 H -0.22 0.43 0.15 -0.55 8.29 8.09 2bceA1 TYR 105 HA -0.44 -0.03 0.77 -0.75 4.56 4.11 2bceA1 TYR 105 HB2 -2.07 -0.00 -0.20 -0.04 3.06 0.75 2bceA1 TYR 105 HB3 -0.75 0.11 0.02 -0.04 2.98 2.32 2bceA1 TYR 105 HD2 -0.48 0.03 0.04 -0.04 7.15 6.70 2bceA1 TYR 105 HE2 -0.09 -0.02 0.01 -0.04 6.85 6.70 2bceA1 GLY 106 H -0.61 0.12 0.12 -0.55 8.43 7.51 2bceA1 GLY 106 HA2 -0.37 0.01 0.37 -0.51 4.01 3.51 2bceA1 GLY 106 HA3 -0.61 0.17 0.47 -0.51 4.01 3.52 2bceA1 GLY 107 H -0.23 0.29 0.11 -0.55 8.43 8.05 2bceA1 GLY 107 HA2 -0.05 0.24 0.67 -0.51 4.01 4.35 2bceA1 GLY 107 HA3 -0.11 0.01 0.05 -0.51 4.01 3.46 2bceA1 ALA 108 H 0.04 0.11 0.00 -0.55 8.40 8.01 2bceA1 ALA 108 HA -0.14 0.16 0.49 -0.75 4.34 4.09 2bceA1 ALA 108 HB3 -0.14 -0.03 0.11 -0.04 1.41 1.32 2bceA1 PHE 109 H 0.06 0.39 0.05 -0.55 8.34 8.28 2bceA1 PHE 109 HA -0.01 0.61 1.19 -0.75 4.62 5.65 2bceA1 PHE 109 HB2 -0.04 -0.12 0.03 -0.04 3.15 2.98 2bceA1 PHE 109 HB3 -0.04 0.01 -0.13 -0.04 3.06 2.85 2bceA1 PHE 109 HD2 -0.07 0.04 -0.15 -0.04 7.28 7.06 2bceA1 PHE 109 HE2 -0.45 0.05 -0.09 -0.04 7.38 6.85 2bceA1 PHE 109 HZ -0.93 0.08 -0.41 -0.04 7.32 6.02 2bceA1 LEU 110 H 0.07 0.43 0.33 -0.55 8.37 8.65 2bceA1 LEU 110 HA 0.02 0.32 1.09 -0.75 4.35 5.03 2bceA1 LEU 110 HB2 -0.04 -0.02 -0.17 -0.04 1.64 1.37 2bceA1 LEU 110 HB3 -0.03 0.03 -0.19 -0.04 1.64 1.41 2bceA1 LEU 110 HG -0.11 -0.13 -0.09 -0.04 1.64 1.27 2bceA1 LEU 110 HD13 -0.19 0.00 -0.17 -0.04 0.93 0.53 2bceA1 LEU 110 HD23 -0.03 0.08 -0.23 -0.04 0.89 0.66 2bceA1 MET 111 H -0.00 0.78 0.27 -0.55 8.47 8.98 2bceA1 MET 111 HA -0.02 0.06 0.96 -0.75 4.52 4.76 2bceA1 MET 111 HB2 -0.02 0.01 0.00 -0.04 2.15 2.10 2bceA1 MET 111 HB3 -0.02 0.02 -0.01 -0.04 2.03 1.98 2bceA1 MET 111 HG2 -0.00 0.31 0.16 -0.04 2.63 3.05 2bceA1 MET 111 HG3 -0.02 -0.06 0.04 -0.04 2.56 2.48 2bceA1 MET 111 HE3 0.02 0.03 -0.30 -0.04 2.10 1.81 2bceA1 GLY 112 H -0.05 0.31 0.05 -0.55 8.43 8.20 2bceA1 GLY 112 HA2 -0.06 0.12 0.26 -0.51 4.01 3.81 2bceA1 GLY 112 HA3 -0.07 0.16 0.27 -0.51 4.01 3.86 2bceA1 LEU 120 HA 0.01 -0.05 0.22 -0.75 4.35 3.77 2bceA1 LEU 120 HB2 0.06 0.07 0.02 -0.04 1.64 1.75 2bceA1 LEU 120 HB3 0.10 0.01 -0.06 -0.04 1.64 1.65 2bceA1 LEU 120 HG 0.04 -0.44 -0.17 -0.04 1.64 1.03 2bceA1 LEU 120 HD13 0.05 0.01 0.02 -0.04 0.93 0.97 2bceA1 LEU 120 HD23 0.15 0.04 -0.09 -0.04 0.89 0.96 2bceA1 SER 121 H -0.00 0.15 0.06 -0.55 8.46 8.12 2bceA1 SER 121 HA -0.00 0.12 0.38 -0.75 4.49 4.24 2bceA1 SER 121 HB2 -0.02 0.03 0.00 -0.04 3.95 3.92 2bceA1 SER 121 HB3 -0.04 0.02 0.04 -0.04 3.93 3.91 2bceA1 ASN 122 H -0.02 0.10 -0.34 -0.55 8.53 7.73 2bceA1 ASN 122 HA 0.08 0.21 0.67 -0.75 4.76 4.97 2bceA1 ASN 122 HB2 -0.36 0.02 -0.03 -0.04 2.88 2.47 2bceA1 ASN 122 HB3 -1.00 0.00 0.04 -0.04 2.79 1.80 2bceA1 ASN 122 HD21 -0.10 0.08 -0.15 -0.04 7.03 6.82 2bceA1 ASN 122 HD22 -0.10 -0.02 -0.08 -0.04 7.74 7.50 2bceA1 TYR 123 H 0.14 0.31 -0.73 -0.55 8.29 7.46 2bceA1 TYR 123 HA -0.05 0.05 0.30 -0.75 4.56 4.11 2bceA1 TYR 123 HB2 -0.05 0.39 0.13 -0.04 3.06 3.49 2bceA1 TYR 123 HB3 -0.10 -0.06 0.05 -0.04 2.98 2.83 2bceA1 TYR 123 HD2 -0.09 0.01 -0.04 -0.04 7.15 6.99 2bceA1 TYR 123 HE2 -0.06 -0.04 -0.04 -0.04 6.85 6.67 2bceA1 LEU 124 H -0.06 0.18 -0.22 -0.55 8.37 7.72 2bceA1 LEU 124 HA -0.93 0.21 0.64 -0.75 4.35 3.52 2bceA1 LEU 124 HB2 -0.42 0.04 0.02 -0.04 1.64 1.23 2bceA1 LEU 124 HB3 -0.92 -0.01 0.13 -0.04 1.64 0.79 2bceA1 LEU 124 HG -0.44 -0.06 -0.02 -0.04 1.64 1.08 2bceA1 LEU 124 HD13 -0.59 0.01 -0.26 -0.04 0.93 0.05 2bceA1 LEU 124 HD23 0.11 -0.02 -0.04 -0.04 0.89 0.90 2bceA1 TYR 125 H -0.09 0.39 -0.63 -0.55 8.29 7.41 2bceA1 TYR 125 HA 0.20 0.20 0.77 -0.75 4.56 4.98 2bceA1 TYR 125 HB2 -0.22 -0.01 -0.04 -0.04 3.06 2.74 2bceA1 TYR 125 HB3 0.16 -0.02 0.05 -0.04 2.98 3.13 2bceA1 TYR 125 HD2 0.10 -0.06 -0.04 -0.04 7.15 7.11 2bceA1 TYR 125 HE2 0.03 0.11 0.03 -0.04 6.85 6.98 2bceA1 ASP 126 H -0.06 0.23 -0.10 -0.55 8.40 7.92 2bceA1 ASP 126 HA -0.20 0.10 0.72 -0.75 4.63 4.50 2bceA1 ASP 126 HB2 0.20 0.10 0.05 -0.04 2.71 3.02 2bceA1 ASP 126 HB3 -0.08 0.08 0.18 -0.04 2.70 2.83 2bceA1 GLY 127 H -3.12 0.24 0.03 -0.55 8.43 5.03 2bceA1 GLY 127 HA2 -0.63 0.19 0.61 -0.51 4.01 3.67 2bceA1 GLY 127 HA3 -0.64 0.10 0.24 -0.51 4.01 3.20 2bceA1 GLU 128 H -1.05 0.12 -0.30 -0.55 8.60 6.83 2bceA1 GLU 128 HA -0.28 0.11 0.27 -0.75 4.29 3.63 2bceA1 GLU 128 HB2 -0.03 0.01 0.03 -0.04 2.09 2.06 2bceA1 GLU 128 HB3 -0.13 0.00 0.02 -0.04 1.99 1.84 2bceA1 GLU 128 HG2 -0.00 0.01 -0.30 -0.04 2.34 2.02 2bceA1 GLU 128 HG3 0.18 0.01 -0.04 -0.04 2.34 2.46 2bceA1 GLU 129 H -0.25 0.18 -0.11 -0.55 8.60 7.87 2bceA1 GLU 129 HA -0.12 0.07 0.39 -0.75 4.29 3.87 2bceA1 GLU 129 HB2 -0.20 0.18 -0.02 -0.04 2.09 2.01 2bceA1 GLU 129 HB3 -0.11 -0.02 -0.09 -0.04 1.99 1.73 2bceA1 GLU 129 HG2 -0.09 -0.08 0.03 -0.04 2.34 2.15 2bceA1 GLU 129 HG3 -0.05 0.14 0.06 -0.04 2.34 2.45 2bceA1 ILE 130 H -0.35 0.09 -0.35 -0.55 8.25 7.09 2bceA1 ILE 130 HA -0.22 0.06 0.31 -0.75 4.18 3.58 2bceA1 ILE 130 HB -0.39 0.05 0.02 -0.04 1.89 1.52 2bceA1 ILE 130 HG12 -0.45 0.16 0.03 -0.04 1.49 1.19 2bceA1 ILE 130 HG13 -0.59 -0.13 -0.04 -0.04 1.21 0.41 2bceA1 ILE 130 HG23 -0.25 0.01 -0.23 -0.04 0.93 0.42 2bceA1 ILE 130 HD13 -1.25 -0.03 -0.16 -0.04 0.88 -0.60 2bceA1 ALA 131 H -0.18 0.52 -0.07 -0.55 8.40 8.13 2bceA1 ALA 131 HA -0.05 0.10 0.45 -0.75 4.34 4.09 2bceA1 ALA 131 HB3 0.08 -0.01 0.11 -0.04 1.41 1.55 2bceA1 THR 132 H -0.07 0.55 -0.13 -0.55 8.28 8.08 2bceA1 THR 132 HA -0.05 0.10 0.51 -0.75 4.39 4.20 2bceA1 THR 132 HB -0.04 -0.04 -0.02 -0.04 4.32 4.18 2bceA1 THR 132 HG23 0.03 0.00 -0.02 -0.04 1.22 1.19 2bceA1 ARG 133 H -0.11 0.55 -0.06 -0.55 8.46 8.29 2bceA1 ARG 133 HA -0.08 0.06 0.60 -0.75 4.34 4.17 2bceA1 ARG 133 HB2 -0.14 0.10 0.07 -0.04 1.90 1.89 2bceA1 ARG 133 HB3 -0.15 -0.06 0.02 -0.04 1.80 1.57 2bceA1 ARG 133 HG2 -0.25 -0.04 0.00 -0.04 1.67 1.34 2bceA1 ARG 133 HG3 -0.18 0.05 0.08 -0.04 1.67 1.58 2bceA1 ARG 133 HD2 -0.51 -0.08 -0.03 -0.04 3.22 2.56 2bceA1 ARG 133 HD3 -0.20 0.00 -0.08 -0.04 3.22 2.89 2bceA1 GLY 134 H -0.09 0.35 -0.31 -0.55 8.43 7.82 2bceA1 GLY 134 HA2 0.06 0.11 0.62 -0.51 4.01 4.29 2bceA1 GLY 134 HA3 -0.05 0.00 0.20 -0.51 4.01 3.65 2bceA1 ASN 135 H -0.17 0.13 -0.31 -0.55 8.53 7.63 2bceA1 ASN 135 HA -0.19 0.05 0.39 -0.75 4.76 4.25 2bceA1 ASN 135 HB2 -0.97 -0.03 -0.11 -0.04 2.88 1.72 2bceA1 ASN 135 HB3 -0.74 0.10 0.05 -0.04 2.79 2.16 2bceA1 ASN 135 HD21 -0.12 -0.05 0.04 -0.04 7.03 6.86 2bceA1 ASN 135 HD22 -0.20 -0.01 0.09 -0.04 7.74 7.58 2bceA1 VAL 136 H -0.07 0.35 0.17 -0.55 8.24 8.13 2bceA1 VAL 136 HA -0.03 0.20 0.82 -0.75 4.13 4.36 2bceA1 VAL 136 HB -0.01 0.08 -0.04 -0.04 2.12 2.11 2bceA1 VAL 136 HG13 -0.05 0.05 -0.22 -0.04 0.97 0.70 2bceA1 VAL 136 HG23 -0.06 -0.05 -0.29 -0.04 0.95 0.51 2bceA1 ILE 137 H 0.04 0.69 0.25 -0.55 8.25 8.69 2bceA1 ILE 137 HA 0.14 0.27 0.94 -0.75 4.18 4.77 2bceA1 ILE 137 HB 0.09 0.04 0.12 -0.04 1.89 2.10 2bceA1 ILE 137 HG12 0.14 0.01 0.03 -0.04 1.49 1.63 2bceA1 ILE 137 HG13 0.08 0.00 -0.12 -0.04 1.21 1.13 2bceA1 ILE 137 HG23 0.14 -0.02 -0.18 -0.04 0.93 0.82 2bceA1 ILE 137 HD13 0.12 -0.01 -0.38 -0.04 0.88 0.57 2bceA1 VAL 138 H 0.27 0.38 0.36 -0.55 8.24 8.70 2bceA1 VAL 138 HA 0.23 0.32 1.06 -0.75 4.13 4.99 2bceA1 VAL 138 HB 0.16 -0.11 0.17 -0.04 2.12 2.30 2bceA1 VAL 138 HG13 0.15 -0.02 -0.16 -0.04 0.97 0.90 2bceA1 VAL 138 HG23 -0.03 0.01 -0.19 -0.04 0.95 0.71 2bceA1 VAL 139 H 0.36 0.80 0.37 -0.55 8.24 9.22 2bceA1 VAL 139 HA 0.39 0.40 1.20 -0.75 4.13 5.36 2bceA1 VAL 139 HB 0.27 -0.05 0.13 -0.04 2.12 2.44 2bceA1 VAL 139 HG13 0.18 -0.00 -0.11 -0.04 0.97 0.99 2bceA1 VAL 139 HG23 0.16 -0.01 -0.18 -0.04 0.95 0.87 2bceA1 THR 140 H 0.60 0.42 0.35 -0.55 8.28 9.10 2bceA1 THR 140 HA 0.61 0.24 1.02 -0.75 4.39 5.50 2bceA1 THR 140 HB 0.74 -0.00 0.20 -0.04 4.32 5.22 2bceA1 THR 140 HG23 0.43 -0.04 -0.28 -0.04 1.22 1.29 2bceA1 PHE 141 H 0.28 0.36 0.32 -0.55 8.34 8.74 2bceA1 PHE 141 HA 0.26 0.12 0.75 -0.75 4.62 4.99 2bceA1 PHE 141 HB2 0.14 0.09 0.14 -0.04 3.15 3.48 2bceA1 PHE 141 HB3 0.05 0.00 -0.19 -0.04 3.06 2.89 2bceA1 PHE 141 HD2 0.15 0.11 -0.25 -0.04 7.28 7.25 2bceA1 PHE 141 HE2 0.10 -0.02 -0.26 -0.04 7.38 7.15 2bceA1 PHE 141 HZ -0.02 -0.06 -0.06 -0.04 7.32 7.13 2bceA1 ASN 142 H 0.50 0.48 0.36 -0.55 8.53 9.32 2bceA1 ASN 142 HA -0.09 0.14 0.98 -0.75 4.76 5.04 2bceA1 ASN 142 HB2 0.18 0.33 0.28 -0.04 2.88 3.62 2bceA1 ASN 142 HB3 -0.00 -0.19 0.14 -0.04 2.79 2.69 2bceA1 ASN 142 HD21 0.05 0.00 -0.21 -0.04 7.03 6.83 2bceA1 ASN 142 HD22 0.16 0.28 0.09 -0.04 7.74 8.24 2bceA1 TYR 143 H -0.23 0.25 0.19 -0.55 8.29 7.95 2bceA1 TYR 143 HA 0.27 0.15 0.64 -0.75 4.56 4.87 2bceA1 TYR 143 HB2 0.21 0.02 0.14 -0.04 3.06 3.40 2bceA1 TYR 143 HB3 0.38 0.06 -0.16 -0.04 2.98 3.21 2bceA1 TYR 143 HD2 -0.10 0.13 -0.27 -0.04 7.15 6.87 2bceA1 TYR 143 HE2 0.02 -0.04 -0.25 -0.04 6.85 6.54 2bceA1 ARG 144 H 0.24 0.14 0.07 -0.55 8.46 8.37 2bceA1 ARG 144 HA 0.04 0.03 0.50 -0.75 4.34 4.16 2bceA1 ARG 144 HB2 0.05 -0.04 -0.01 -0.04 1.90 1.85 2bceA1 ARG 144 HB3 0.00 0.04 -0.37 -0.04 1.80 1.43 2bceA1 ARG 144 HG2 -0.00 -0.02 -0.05 -0.04 1.67 1.55 2bceA1 ARG 144 HG3 0.04 -0.04 -0.04 -0.04 1.67 1.59 2bceA1 ARG 144 HD2 -0.05 0.18 -0.05 -0.04 3.22 3.26 2bceA1 ARG 144 HD3 -0.05 0.02 -0.05 -0.04 3.22 3.10 2bceA1 VAL 145 H 0.03 0.19 0.10 -0.55 8.24 8.01 2bceA1 VAL 145 HA 0.43 0.36 0.79 -0.75 4.13 4.96 2bceA1 VAL 145 HB 0.12 -0.27 -0.23 -0.04 2.12 1.69 2bceA1 VAL 145 HG13 -0.12 0.06 -0.43 -0.04 0.97 0.43 2bceA1 VAL 145 HG23 -0.04 0.05 -0.22 -0.04 0.95 0.69 2bceA1 GLY 146 H 0.34 -0.01 0.06 -0.55 8.43 8.27 2bceA1 GLY 146 HA2 0.28 0.03 0.34 -0.51 4.01 4.15 2bceA1 GLY 146 HA3 0.11 0.20 0.45 -0.51 4.01 4.26 2bceA1 PRO 147 HA -0.71 0.00 0.42 -0.51 4.44 3.64 2bceA1 PRO 147 HB2 -0.45 0.07 -0.08 -0.04 2.28 1.78 2bceA1 PRO 147 HB3 -1.35 0.05 0.05 -0.04 2.02 0.73 2bceA1 PRO 147 HG2 -0.18 -0.04 -0.04 -0.04 2.03 1.73 2bceA1 PRO 147 HG3 -0.21 0.30 -0.05 -0.04 2.03 2.04 2bceA1 PRO 147 HD2 -0.02 0.17 0.26 -0.04 3.68 4.04 2bceA1 PRO 147 HD3 -0.45 0.13 0.18 -0.04 3.65 3.47 2bceA1 LEU 148 H -0.11 0.24 -0.13 -0.55 8.37 7.82 2bceA1 LEU 148 HA -0.11 0.09 0.31 -0.75 4.35 3.87 2bceA1 LEU 148 HB2 -0.05 0.11 0.06 -0.04 1.64 1.72 2bceA1 LEU 148 HB3 -0.07 -0.02 0.02 -0.04 1.64 1.54 2bceA1 LEU 148 HG -0.09 -0.02 -0.01 -0.04 1.64 1.48 2bceA1 LEU 148 HD13 -0.05 -0.01 0.01 -0.04 0.93 0.84 2bceA1 LEU 148 HD23 -0.10 0.01 -0.00 -0.04 0.89 0.76 2bceA1 GLY 149 H 0.01 0.25 -1.00 -0.55 8.43 7.15 2bceA1 GLY 149 HA2 -0.08 0.10 0.55 -0.51 4.01 4.06 2bceA1 GLY 149 HA3 -0.09 0.15 -0.42 -0.51 4.01 3.13 2bceA1 PHE 150 H 0.12 0.52 -0.10 -0.55 8.34 8.33 2bceA1 PHE 150 HA 0.06 0.01 0.93 -0.75 4.62 4.86 2bceA1 PHE 150 HB2 0.11 0.08 -0.42 -0.04 3.15 2.88 2bceA1 PHE 150 HB3 0.01 0.13 -0.21 -0.04 3.06 2.94 2bceA1 PHE 150 HD2 0.02 -0.03 -0.23 -0.04 7.28 7.01 2bceA1 PHE 150 HE2 0.13 0.14 -0.07 -0.04 7.38 7.54 2bceA1 PHE 150 HZ 0.17 0.03 -0.20 -0.04 7.32 7.28 2bceA1 LEU 151 H 0.06 0.54 0.05 -0.55 8.37 8.47 2bceA1 LEU 151 HA 0.20 -0.02 0.38 -0.75 4.35 4.16 2bceA1 LEU 151 HB2 -0.04 0.29 0.12 -0.04 1.64 1.97 2bceA1 LEU 151 HB3 0.07 -0.02 -0.14 -0.04 1.64 1.50 2bceA1 LEU 151 HG -0.57 -0.09 0.03 -0.04 1.64 0.97 2bceA1 LEU 151 HD13 -0.14 0.01 -0.13 -0.04 0.93 0.62 2bceA1 LEU 151 HD23 0.12 -0.00 -0.01 -0.04 0.89 0.95 2bceA1 SER 152 H 0.23 0.23 0.19 -0.55 8.46 8.56 2bceA1 SER 152 HA 0.13 0.22 0.55 -0.75 4.49 4.64 2bceA1 SER 152 HB2 0.07 0.06 -0.22 -0.04 3.95 3.82 2bceA1 SER 152 HB3 0.12 -0.02 -0.01 -0.04 3.93 3.98 2bceA1 THR 153 H 0.09 0.61 0.20 -0.55 8.28 8.63 2bceA1 THR 153 HA 0.10 0.16 0.74 -0.75 4.39 4.63 2bceA1 THR 153 HB 0.06 -0.04 0.09 -0.04 4.32 4.40 2bceA1 THR 153 HG23 0.07 0.03 -0.15 -0.04 1.22 1.13 2bceA1 GLY 154 H 0.08 0.22 -0.08 -0.55 8.43 8.10 2bceA1 GLY 154 HA2 0.05 0.12 0.27 -0.51 4.01 3.95 2bceA1 GLY 154 HA3 0.06 0.06 0.46 -0.51 4.01 4.08 2bceA1 ASP 155 H 0.06 0.07 -0.31 -0.55 8.40 7.66 2bceA1 ASP 155 HA 0.04 0.26 0.56 -0.75 4.63 4.74 2bceA1 ASP 155 HB2 0.03 -0.10 0.12 -0.04 2.71 2.73 2bceA1 ASP 155 HB3 0.04 0.20 -0.20 -0.04 2.70 2.70 2bceA1 SER 156 H 0.04 0.19 0.09 -0.55 8.46 8.23 2bceA1 SER 156 HA 0.04 0.13 0.25 -0.75 4.49 4.16 2bceA1 SER 156 HB2 0.03 -0.06 0.05 -0.04 3.95 3.92 2bceA1 SER 156 HB3 0.03 0.07 0.02 -0.04 3.93 4.00 2bceA1 ASN 157 H 0.04 -0.02 -0.39 -0.55 8.53 7.62 2bceA1 ASN 157 HA 0.03 0.11 0.37 -0.75 4.76 4.51 2bceA1 ASN 157 HB2 0.04 -0.04 -0.16 -0.04 2.88 2.68 2bceA1 ASN 157 HB3 0.03 0.09 -0.16 -0.04 2.79 2.70 2bceA1 ASN 157 HD21 0.02 -0.00 -0.02 -0.04 7.03 6.98 2bceA1 ASN 157 HD22 0.01 0.11 0.00 -0.04 7.74 7.83 2bceA1 LEU 158 H 0.06 0.27 -0.44 -0.55 8.37 7.71 2bceA1 LEU 158 HA 0.14 0.25 0.49 -0.75 4.35 4.48 2bceA1 LEU 158 HB2 0.08 -0.20 -0.11 -0.04 1.64 1.37 2bceA1 LEU 158 HB3 0.15 -0.04 0.04 -0.04 1.64 1.75 2bceA1 LEU 158 HG 0.05 -0.01 -0.11 -0.04 1.64 1.53 2bceA1 LEU 158 HD13 0.07 -0.00 -0.22 -0.04 0.93 0.74 2bceA1 LEU 158 HD23 0.07 0.06 0.09 -0.04 0.89 1.06 2bceA1 PRO 159 HA 0.05 -0.02 0.38 -0.51 4.44 4.35 2bceA1 PRO 159 HB2 0.06 0.11 0.02 -0.04 2.28 2.43 2bceA1 PRO 159 HB3 0.08 -0.00 0.02 -0.04 2.02 2.08 2bceA1 PRO 159 HG2 0.06 0.05 0.03 -0.04 2.03 2.13 2bceA1 PRO 159 HG3 0.06 -0.05 -0.06 -0.04 2.03 1.95 2bceA1 PRO 159 HD2 0.15 0.14 0.11 -0.04 3.68 4.04 2bceA1 PRO 159 HD3 0.08 0.32 -0.10 -0.04 3.65 3.91 2bceA1 GLY 160 H -0.06 0.10 -0.28 -0.55 8.43 7.65 2bceA1 GLY 160 HA2 -0.39 0.29 0.18 -0.51 4.01 3.57 2bceA1 GLY 160 HA3 -0.10 0.11 0.62 -0.51 4.01 4.12 2bceA1 ASN 161 H -0.13 0.23 0.09 -0.55 8.53 8.17 2bceA1 ASN 161 HA -0.05 0.01 0.30 -0.75 4.76 4.27 2bceA1 ASN 161 HB2 -0.19 0.21 -0.14 -0.04 2.88 2.71 2bceA1 ASN 161 HB3 -0.52 -0.07 0.21 -0.04 2.79 2.36 2bceA1 ASN 161 HD21 -0.04 0.50 0.22 -0.04 7.03 7.67 2bceA1 ASN 161 HD22 -0.06 -0.13 -0.01 -0.04 7.74 7.50 2bceA1 TYR 162 H -0.70 0.25 -0.16 -0.55 8.29 7.14 2bceA1 TYR 162 HA 0.16 0.04 0.25 -0.75 4.56 4.26 2bceA1 TYR 162 HB2 -0.22 0.16 0.11 -0.04 3.06 3.06 2bceA1 TYR 162 HB3 -0.08 0.02 -0.01 -0.04 2.98 2.87 2bceA1 TYR 162 HD2 -0.09 -0.00 -0.40 -0.04 7.15 6.62 2bceA1 TYR 162 HE2 -0.05 0.09 -0.15 -0.04 6.85 6.70 2bceA1 GLY 163 H -0.94 0.47 -0.01 -0.55 8.43 7.41 2bceA1 GLY 163 HA2 0.09 -0.11 0.51 -0.51 4.01 3.99 2bceA1 GLY 163 HA3 -0.14 0.27 0.28 -0.51 4.01 3.92 2bceA1 LEU 164 H -0.27 0.16 -0.46 -0.55 8.37 7.25 2bceA1 LEU 164 HA -0.16 0.06 0.45 -0.75 4.35 3.94 2bceA1 LEU 164 HB2 -0.86 0.22 0.13 -0.04 1.64 1.08 2bceA1 LEU 164 HB3 -1.01 0.02 -0.03 -0.04 1.64 0.58 2bceA1 LEU 164 HG 0.24 -0.09 -0.00 -0.04 1.64 1.75 2bceA1 LEU 164 HD13 -0.08 0.01 -0.01 -0.04 0.93 0.80 2bceA1 LEU 164 HD23 0.11 0.01 -0.08 -0.04 0.89 0.88 2bceA1 TRP 165 H -0.26 0.49 -0.02 -0.55 7.97 7.64 2bceA1 TRP 165 HA -0.26 0.04 0.46 -0.75 4.62 4.10 2bceA1 TRP 165 HB2 -0.10 0.15 0.20 -0.04 3.23 3.43 2bceA1 TRP 165 HB3 -0.03 0.00 0.06 -0.04 3.23 3.23 2bceA1 TRP 165 HD1 -0.34 0.01 -0.39 -0.04 7.22 6.46 2bceA1 TRP 165 HE1 -0.22 0.02 -0.04 -0.04 10.20 9.92 2bceA1 TRP 165 HE3 0.02 0.01 0.03 -0.04 7.59 7.62 2bceA1 TRP 165 HZ2 -0.15 -0.09 -0.04 -0.04 7.44 7.12 2bceA1 TRP 165 HZ3 -0.40 0.05 -0.02 -0.04 7.13 6.72 2bceA1 TRP 165 HH2 -0.98 0.02 -0.06 -0.04 7.19 6.13 2bceA1 ASP 166 H 0.16 0.46 -0.23 -0.55 8.40 8.24 2bceA1 ASP 166 HA 0.34 0.06 0.44 -0.75 4.63 4.72 2bceA1 ASP 166 HB2 0.30 0.13 0.23 -0.04 2.71 3.33 2bceA1 ASP 166 HB3 0.49 0.03 0.07 -0.04 2.70 3.25 2bceA1 GLN 167 H 0.11 0.47 -0.15 -0.55 8.47 8.35 2bceA1 GLN 167 HA 0.22 0.02 0.37 -0.75 4.36 4.22 2bceA1 GLN 167 HB2 0.03 0.14 0.14 -0.04 2.15 2.43 2bceA1 GLN 167 HB3 0.14 -0.03 -0.04 -0.04 2.02 2.05 2bceA1 GLN 167 HG2 -0.14 -0.06 -0.04 -0.04 2.40 2.11 2bceA1 GLN 167 HG3 -0.20 0.34 0.13 -0.04 2.39 2.62 2bceA1 GLN 167 HE21 -0.31 -0.05 -0.16 -0.04 6.97 6.40 2bceA1 GLN 167 HE22 -2.15 -0.00 -0.18 -0.04 7.69 5.32 2bceA1 HIS 168 H 0.16 0.64 -0.18 -0.55 8.41 8.49 2bceA1 HIS 168 HA 0.12 0.02 0.36 -0.75 4.63 4.37 2bceA1 HIS 168 HB2 0.37 -0.01 0.05 -0.04 3.26 3.64 2bceA1 HIS 168 HB3 0.20 0.08 0.13 -0.04 3.20 3.57 2bceA1 HIS 168 HD2 0.46 0.03 -0.14 -0.04 6.97 7.29 2bceA1 HIS 168 HE1 0.21 0.34 0.00 -0.04 7.75 8.26 2bceA1 MET 169 H 0.19 0.34 -0.53 -0.55 8.47 7.92 2bceA1 MET 169 HA 0.09 0.02 0.43 -0.75 4.52 4.30 2bceA1 MET 169 HB2 0.30 0.08 0.09 -0.04 2.15 2.58 2bceA1 MET 169 HB3 0.43 0.16 0.15 -0.04 2.03 2.73 2bceA1 MET 169 HG2 0.27 -0.09 -0.14 -0.04 2.63 2.63 2bceA1 MET 169 HG3 0.48 0.08 -0.21 -0.04 2.56 2.88 2bceA1 MET 169 HE3 0.12 -0.01 -0.37 -0.04 2.10 1.80 2bceA1 ALA 170 H -0.33 0.51 -0.10 -0.55 8.40 7.93 2bceA1 ALA 170 HA -0.77 0.01 0.41 -0.75 4.34 3.22 2bceA1 ALA 170 HB3 -1.70 0.03 0.04 -0.04 1.41 -0.26 2bceA1 ILE 171 H -0.23 0.61 -0.17 -0.55 8.25 7.91 2bceA1 ILE 171 HA -0.05 -0.01 0.30 -0.75 4.18 3.67 2bceA1 ILE 171 HB -0.04 0.10 0.10 -0.04 1.89 2.00 2bceA1 ILE 171 HG12 0.04 -0.05 -0.05 -0.04 1.49 1.38 2bceA1 ILE 171 HG13 -0.07 0.17 0.02 -0.04 1.21 1.28 2bceA1 ILE 171 HG23 0.04 0.00 -0.18 -0.04 0.93 0.74 2bceA1 ILE 171 HD13 0.11 -0.03 -0.15 -0.04 0.88 0.78 2bceA1 ALA 172 H -0.14 0.60 -0.19 -0.55 8.40 8.12 2bceA1 ALA 172 HA -0.03 0.06 0.44 -0.75 4.34 4.05 2bceA1 ALA 172 HB3 -0.12 0.02 0.11 -0.04 1.41 1.39 2bceA1 TRP 173 H 0.17 0.46 -0.39 -0.55 7.97 7.67 2bceA1 TRP 173 HA 0.00 -0.01 0.44 -0.75 4.62 4.30 2bceA1 TRP 173 HB2 0.05 0.16 0.15 -0.04 3.23 3.54 2bceA1 TRP 173 HB3 -0.08 0.14 0.15 -0.04 3.23 3.40 2bceA1 TRP 173 HD1 0.10 0.04 0.02 -0.04 7.22 7.34 2bceA1 TRP 173 HE1 0.11 -0.05 -0.02 -0.04 10.20 10.19 2bceA1 TRP 173 HE3 -0.06 0.11 -0.45 -0.04 7.59 7.15 2bceA1 TRP 173 HZ2 0.16 -0.02 -0.10 -0.04 7.44 7.43 2bceA1 TRP 173 HZ3 -0.21 0.00 -0.19 -0.04 7.13 6.69 2bceA1 TRP 173 HH2 -0.03 0.00 -0.17 -0.04 7.19 6.94 2bceA1 VAL 174 H 0.25 0.68 -0.02 -0.55 8.24 8.59 2bceA1 VAL 174 HA 0.24 -0.06 0.43 -0.75 4.13 3.99 2bceA1 VAL 174 HB 0.09 0.16 0.14 -0.04 2.12 2.46 2bceA1 VAL 174 HG13 0.10 -0.01 -0.15 -0.04 0.97 0.86 2bceA1 VAL 174 HG23 0.19 0.03 -0.04 -0.04 0.95 1.08 2bceA1 LYS 175 H 0.02 0.60 -0.23 -0.55 8.42 8.26 2bceA1 LYS 175 HA -0.01 0.02 0.32 -0.75 4.32 3.90 2bceA1 LYS 175 HB2 0.01 0.10 0.15 -0.04 1.87 2.09 2bceA1 LYS 175 HB3 -0.02 0.11 0.16 -0.04 1.79 2.00 2bceA1 LYS 175 HG2 0.00 -0.02 -0.00 -0.04 1.46 1.40 2bceA1 LYS 175 HG3 -0.02 -0.08 -0.12 -0.04 1.46 1.20 2bceA1 LYS 175 HD2 -0.00 -0.17 0.12 -0.04 1.69 1.60 2bceA1 LYS 175 HD3 0.01 0.10 0.17 -0.04 1.68 1.92 2bceA1 LYS 175 HE2 0.01 0.10 0.09 -0.04 2.99 3.14 2bceA1 LYS 175 HE3 0.01 0.03 0.14 -0.04 2.99 3.13 2bceA1 ARG 176 H -0.12 0.40 -0.22 -0.55 8.46 7.97 2bceA1 ARG 176 HA -0.11 0.07 0.61 -0.75 4.34 4.15 2bceA1 ARG 176 HB2 -0.27 0.05 0.20 -0.04 1.90 1.84 2bceA1 ARG 176 HB3 -0.20 -0.12 0.06 -0.04 1.80 1.50 2bceA1 ARG 176 HG2 -0.06 -0.07 0.05 -0.04 1.67 1.55 2bceA1 ARG 176 HG3 -0.05 0.17 0.09 -0.04 1.67 1.83 2bceA1 ARG 176 HD2 -0.06 -0.09 0.01 -0.04 3.22 3.05 2bceA1 ARG 176 HD3 -0.01 -0.04 -0.00 -0.04 3.22 3.13 2bceA1 ASN 177 H -0.47 0.59 -0.07 -0.55 8.53 8.04 2bceA1 ASN 177 HA -0.32 0.19 1.11 -0.75 4.76 4.99 2bceA1 ASN 177 HB2 -2.03 0.13 0.01 -0.04 2.88 0.95 2bceA1 ASN 177 HB3 -0.71 -0.06 0.10 -0.04 2.79 2.08 2bceA1 ASN 177 HD21 -0.92 -0.08 0.03 -0.04 7.03 6.02 2bceA1 ASN 177 HD22 -1.96 0.44 0.13 -0.04 7.74 6.32 2bceA1 ILE 178 H -0.14 0.85 0.11 -0.55 8.25 8.53 2bceA1 ILE 178 HA 0.18 0.01 0.36 -0.75 4.18 3.98 2bceA1 ILE 178 HB 0.04 0.10 0.11 -0.04 1.89 2.10 2bceA1 ILE 178 HG12 0.08 0.04 -0.13 -0.04 1.49 1.44 2bceA1 ILE 178 HG13 0.10 -0.12 -0.06 -0.04 1.21 1.09 2bceA1 ILE 178 HG23 0.03 0.03 -0.37 -0.04 0.93 0.58 2bceA1 ILE 178 HD13 -0.01 -0.01 -0.07 -0.04 0.88 0.75 2bceA1 GLU 179 H -0.02 0.21 -0.35 -0.55 8.60 7.89 2bceA1 GLU 179 HA 0.04 0.43 0.47 -0.75 4.29 4.48 2bceA1 GLU 179 HB2 -0.01 0.06 0.11 -0.04 2.09 2.21 2bceA1 GLU 179 HB3 -0.03 -0.01 0.06 -0.04 1.99 1.97 2bceA1 GLU 179 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.25 2bceA1 GLU 179 HG3 0.01 -0.04 -0.04 -0.04 2.34 2.23 2bceA1 ALA 180 H -0.04 0.30 -0.21 -0.55 8.40 7.91 2bceA1 ALA 180 HA -0.07 0.01 0.34 -0.75 4.34 3.87 2bceA1 ALA 180 HB3 -0.21 -0.00 0.14 -0.04 1.41 1.29 2bceA1 PHE 181 H 0.21 0.30 -0.54 -0.55 8.34 7.76 2bceA1 PHE 181 HA -0.01 0.07 0.66 -0.75 4.62 4.59 2bceA1 PHE 181 HB2 0.00 0.12 0.04 -0.04 3.15 3.27 2bceA1 PHE 181 HB3 0.01 -0.05 0.02 -0.04 3.06 3.01 2bceA1 PHE 181 HD2 -0.30 0.08 -0.08 -0.04 7.28 6.94 2bceA1 PHE 181 HE2 -0.92 -0.03 -0.16 -0.04 7.38 6.23 2bceA1 PHE 181 HZ -0.01 -0.03 -0.17 -0.04 7.32 7.07 2bceA1 GLY 182 H 0.10 0.53 -0.21 -0.55 8.43 8.31 2bceA1 GLY 182 HA2 0.10 -0.00 0.34 -0.51 4.01 3.94 2bceA1 GLY 182 HA3 0.11 0.22 0.63 -0.51 4.01 4.47 2bceA1 GLY 183 H 0.12 0.46 0.01 -0.55 8.43 8.48 2bceA1 GLY 183 HA2 0.06 0.21 0.63 -0.51 4.01 4.40 2bceA1 GLY 183 HA3 0.08 0.00 0.06 -0.51 4.01 3.64 2bceA1 ASP 184 H 0.03 0.82 0.03 -0.55 8.40 8.74 2bceA1 ASP 184 HA 0.03 0.11 0.74 -0.75 4.63 4.75 2bceA1 ASP 184 HB2 0.02 0.01 -0.08 -0.04 2.71 2.62 2bceA1 ASP 184 HB3 0.01 0.10 0.01 -0.04 2.70 2.78 2bceA1 PRO 185 HA 0.01 0.07 0.28 -0.51 4.44 4.30 2bceA1 PRO 185 HB2 -0.00 -0.01 0.02 -0.04 2.28 2.25 2bceA1 PRO 185 HB3 -0.01 0.25 0.18 -0.04 2.02 2.40 2bceA1 PRO 185 HG2 -0.01 0.01 0.09 -0.04 2.03 2.08 2bceA1 PRO 185 HG3 -0.01 -0.05 0.03 -0.04 2.03 1.96 2bceA1 PRO 185 HD2 0.01 0.05 0.19 -0.04 3.68 3.88 2bceA1 PRO 185 HD3 0.02 0.34 0.30 -0.04 3.65 4.26 2bceA1 ASP 186 H 0.01 0.04 -0.37 -0.55 8.40 7.54 2bceA1 ASP 186 HA 0.01 0.26 0.73 -0.75 4.63 4.87 2bceA1 ASP 186 HB2 0.00 -0.03 0.03 -0.04 2.71 2.67 2bceA1 ASP 186 HB3 0.00 0.03 0.16 -0.04 2.70 2.85 2bceA1 GLN 187 H 0.01 0.45 -0.49 -0.55 8.47 7.89 2bceA1 GLN 187 HA -0.01 0.21 0.88 -0.75 4.36 4.67 2bceA1 GLN 187 HB2 0.00 0.03 0.12 -0.04 2.15 2.27 2bceA1 GLN 187 HB3 -0.02 0.04 0.24 -0.04 2.02 2.24 2bceA1 GLN 187 HG2 -0.01 -0.07 -0.52 -0.04 2.40 1.76 2bceA1 GLN 187 HG3 -0.01 -0.02 -0.08 -0.04 2.39 2.24 2bceA1 GLN 187 HE21 -0.04 0.01 0.01 -0.04 6.97 6.91 2bceA1 GLN 187 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.58 2bceA1 ILE 188 H 0.02 0.21 -0.07 -0.55 8.25 7.87 2bceA1 ILE 188 HA 0.06 0.28 1.02 -0.75 4.18 4.79 2bceA1 ILE 188 HB 0.05 0.12 0.26 -0.04 1.89 2.28 2bceA1 ILE 188 HG12 0.07 -0.08 -0.06 -0.04 1.49 1.38 2bceA1 ILE 188 HG13 0.04 -0.01 -0.06 -0.04 1.21 1.14 2bceA1 ILE 188 HG23 0.10 -0.04 -0.17 -0.04 0.93 0.78 2bceA1 ILE 188 HD13 0.04 0.04 0.01 -0.04 0.88 0.93 2bceA1 THR 189 H 0.10 0.86 0.48 -0.55 8.28 9.17 2bceA1 THR 189 HA 0.10 0.23 0.98 -0.75 4.39 4.94 2bceA1 THR 189 HB 0.07 -0.05 0.07 -0.04 4.32 4.37 2bceA1 THR 189 HG23 0.19 -0.03 -0.42 -0.04 1.22 0.92 2bceA1 LEU 190 H 0.19 0.53 0.33 -0.55 8.37 8.86 2bceA1 LEU 190 HA 0.33 0.22 0.94 -0.75 4.35 5.09 2bceA1 LEU 190 HB2 0.18 -0.06 0.21 -0.04 1.64 1.93 2bceA1 LEU 190 HB3 0.20 -0.02 0.11 -0.04 1.64 1.89 2bceA1 LEU 190 HG 0.12 0.08 0.04 -0.04 1.64 1.84 2bceA1 LEU 190 HD13 0.10 0.00 -0.03 -0.04 0.93 0.96 2bceA1 LEU 190 HD23 0.15 -0.01 -0.10 -0.04 0.89 0.90 2bceA1 PHE 191 H 0.53 0.71 0.37 -0.55 8.34 9.40 2bceA1 PHE 191 HA 0.29 0.34 0.74 -0.75 4.62 5.23 2bceA1 PHE 191 HB2 0.46 -0.08 0.08 -0.04 3.15 3.57 2bceA1 PHE 191 HB3 0.28 0.07 -0.18 -0.04 3.06 3.19 2bceA1 PHE 191 HD2 0.52 0.03 -0.22 -0.04 7.28 7.56 2bceA1 PHE 191 HE2 -0.08 0.01 -0.31 -0.04 7.38 6.95 2bceA1 PHE 191 HZ -0.32 -0.01 -0.17 -0.04 7.32 6.79 2bceA1 GLY 192 H 0.38 0.46 0.27 -0.55 8.43 8.99 2bceA1 GLY 192 HA2 -1.08 -0.00 0.35 -0.51 4.01 2.76 2bceA1 GLY 192 HA3 -0.34 0.28 0.47 -0.51 4.01 3.91 2bceA1 GLU 193 H -0.37 0.23 0.23 -0.55 8.60 8.14 2bceA1 GLU 193 HA 0.19 0.43 1.20 -0.75 4.29 5.36 2bceA1 GLU 193 HB2 0.13 -0.01 0.14 -0.04 2.09 2.32 2bceA1 GLU 193 HB3 0.32 -0.01 -0.02 -0.04 1.99 2.24 2bceA1 GLU 193 HG2 0.14 -0.03 0.02 -0.04 2.34 2.43 2bceA1 GLU 193 HG3 0.23 0.02 0.08 -0.04 2.34 2.64 2bceA1 SER 194 H 0.22 0.61 0.31 -0.55 8.46 9.05 2bceA1 SER 194 HA 0.42 0.31 0.53 -0.75 4.49 5.01 2bceA1 SER 194 HB2 0.15 -0.06 -0.02 -0.04 3.95 3.97 2bceA1 SER 194 HB3 0.05 0.06 0.37 -0.04 3.93 4.37 2bceA1 ALA 195 H -0.09 0.22 0.25 -0.55 8.40 8.23 2bceA1 ALA 195 HA -0.30 0.04 0.34 -0.75 4.34 3.67 2bceA1 ALA 195 HB3 -0.68 0.04 0.02 -0.04 1.41 0.74 2bceA1 GLY 196 H -0.12 0.30 -0.12 -0.55 8.43 7.95 2bceA1 GLY 196 HA2 -0.09 0.03 0.19 -0.51 4.01 3.63 2bceA1 GLY 196 HA3 -0.19 0.35 0.25 -0.51 4.01 3.92 2bceA1 GLY 197 H 0.08 0.09 -1.17 -0.55 8.43 6.89 2bceA1 GLY 197 HA2 0.15 0.15 0.36 -0.51 4.01 4.16 2bceA1 GLY 197 HA3 0.20 0.02 0.08 -0.51 4.01 3.81 2bceA1 ALA 198 H 0.18 0.45 -0.32 -0.55 8.40 8.17 2bceA1 ALA 198 HA 0.07 -0.15 -0.06 -0.75 4.34 3.44 2bceA1 ALA 198 HB3 0.04 0.02 -0.13 -0.04 1.41 1.31 2bceA1 SER 199 H 0.07 0.59 -0.35 -0.55 8.46 8.22 2bceA1 SER 199 HA 0.16 -0.01 0.34 -0.75 4.49 4.23 2bceA1 SER 199 HB2 -0.01 0.08 0.11 -0.04 3.95 4.08 2bceA1 SER 199 HB3 -0.00 -0.03 -0.09 -0.04 3.93 3.77 2bceA1 VAL 200 H 0.07 0.71 -0.19 -0.55 8.24 8.28 2bceA1 VAL 200 HA 0.09 0.01 0.26 -0.75 4.13 3.74 2bceA1 VAL 200 HB 0.16 0.11 0.12 -0.04 2.12 2.46 2bceA1 VAL 200 HG13 0.17 0.00 -0.26 -0.04 0.97 0.85 2bceA1 VAL 200 HG23 0.13 0.06 -0.15 -0.04 0.95 0.96 2bceA1 SER 201 H 0.09 0.47 -0.29 -0.55 8.46 8.18 2bceA1 SER 201 HA -0.12 0.06 0.27 -0.75 4.49 3.95 2bceA1 SER 201 HB2 0.13 0.07 0.18 -0.04 3.95 4.29 2bceA1 SER 201 HB3 0.04 0.15 0.19 -0.04 3.93 4.27 2bceA1 LEU 202 H 0.02 0.70 -0.12 -0.55 8.37 8.43 2bceA1 LEU 202 HA -0.07 -0.03 0.36 -0.75 4.35 3.85 2bceA1 LEU 202 HB2 0.06 0.07 0.14 -0.04 1.64 1.87 2bceA1 LEU 202 HB3 0.04 -0.06 0.01 -0.04 1.64 1.59 2bceA1 LEU 202 HG -0.01 0.06 0.04 -0.04 1.64 1.68 2bceA1 LEU 202 HD13 -0.07 0.00 -0.05 -0.04 0.93 0.77 2bceA1 LEU 202 HD23 -0.07 -0.00 -0.00 -0.04 0.89 0.77 2bceA1 GLN 203 H 0.04 0.74 -0.19 -0.55 8.47 8.52 2bceA1 GLN 203 HA 0.07 -0.05 0.37 -0.75 4.36 4.00 2bceA1 GLN 203 HB2 0.06 0.15 0.12 -0.04 2.15 2.45 2bceA1 GLN 203 HB3 0.10 -0.03 -0.02 -0.04 2.02 2.03 2bceA1 GLN 203 HG2 0.10 0.18 -0.04 -0.04 2.40 2.61 2bceA1 GLN 203 HG3 0.11 -0.07 -0.13 -0.04 2.39 2.26 2bceA1 GLN 203 HE21 0.01 0.19 0.07 -0.04 6.97 7.19 2bceA1 GLN 203 HE22 0.05 -0.06 -0.02 -0.04 7.69 7.62 2bceA1 THR 204 H -0.06 0.47 -0.13 -0.55 8.28 8.02 2bceA1 THR 204 HA -0.07 0.06 0.32 -0.75 4.39 3.95 2bceA1 THR 204 HB -0.14 -0.00 0.01 -0.04 4.32 4.14 2bceA1 THR 204 HG23 -0.08 0.05 -0.06 -0.04 1.22 1.09 2bceA1 LEU 205 H -0.16 0.26 -0.47 -0.55 8.37 7.46 2bceA1 LEU 205 HA -0.22 0.11 0.60 -0.75 4.35 4.09 2bceA1 LEU 205 HB2 -0.19 0.03 0.05 -0.04 1.64 1.49 2bceA1 LEU 205 HB3 -0.23 -0.11 0.02 -0.04 1.64 1.28 2bceA1 LEU 205 HG -0.38 0.18 -0.13 -0.04 1.64 1.28 2bceA1 LEU 205 HD13 -0.31 -0.06 -0.17 -0.04 0.93 0.35 2bceA1 LEU 205 HD23 -0.89 -0.03 -0.34 -0.04 0.89 -0.41 2bceA1 SER 206 H -0.19 0.33 -0.15 -0.55 8.46 7.90 2bceA1 SER 206 HA -0.28 0.13 0.66 -0.75 4.49 4.25 2bceA1 SER 206 HB2 -0.65 0.01 0.15 -0.04 3.95 3.42 2bceA1 SER 206 HB3 -0.54 0.06 0.21 -0.04 3.93 3.62 2bceA1 PRO 207 HA -0.14 0.11 0.39 -0.51 4.44 4.29 2bceA1 PRO 207 HB2 -0.25 0.01 -0.01 -0.04 2.28 1.99 2bceA1 PRO 207 HB3 -0.15 -0.01 0.11 -0.04 2.02 1.93 2bceA1 PRO 207 HG2 -0.10 0.01 0.08 -0.04 2.03 1.97 2bceA1 PRO 207 HG3 -0.12 0.06 0.11 -0.04 2.03 2.04 2bceA1 PRO 207 HD2 -0.16 0.14 0.25 -0.04 3.68 3.87 2bceA1 PRO 207 HD3 -0.18 0.20 0.35 -0.04 3.65 3.98 2bceA1 TYR 208 H -0.23 0.12 -0.36 -0.55 8.29 7.27 2bceA1 TYR 208 HA -0.12 0.07 0.48 -0.75 4.56 4.23 2bceA1 TYR 208 HB2 -0.98 0.01 0.04 -0.04 3.06 2.09 2bceA1 TYR 208 HB3 -0.74 0.02 -0.01 -0.04 2.98 2.20 2bceA1 TYR 208 HD2 -0.21 0.06 0.04 -0.04 7.15 7.00 2bceA1 TYR 208 HE2 0.17 0.05 -0.18 -0.04 6.85 6.85 2bceA1 ASN 209 H -0.12 0.48 -0.36 -0.55 8.53 7.99 2bceA1 ASN 209 HA 0.16 0.16 0.74 -0.75 4.76 5.07 2bceA1 ASN 209 HB2 -0.04 0.38 0.12 -0.04 2.88 3.30 2bceA1 ASN 209 HB3 0.04 -0.13 0.13 -0.04 2.79 2.80 2bceA1 ASN 209 HD21 0.23 -0.14 -0.01 -0.04 7.03 7.07 2bceA1 ASN 209 HD22 -0.01 0.54 0.20 -0.04 7.74 8.43 2bceA1 LYS 210 H -0.04 0.31 -0.45 -0.55 8.42 7.69 2bceA1 LYS 210 HA -0.03 0.06 0.44 -0.75 4.32 4.04 2bceA1 LYS 210 HB2 -0.07 0.20 0.19 -0.04 1.87 2.14 2bceA1 LYS 210 HB3 -0.04 -0.04 0.09 -0.04 1.79 1.76 2bceA1 LYS 210 HG2 -0.03 -0.06 -0.01 -0.04 1.46 1.32 2bceA1 LYS 210 HG3 -0.03 -0.01 0.10 -0.04 1.46 1.48 2bceA1 LYS 210 HD2 -0.06 -0.05 0.05 -0.04 1.69 1.58 2bceA1 LYS 210 HD3 -0.05 -0.03 0.03 -0.04 1.68 1.59 2bceA1 LYS 210 HE2 -0.09 0.07 0.12 -0.04 2.99 3.05 2bceA1 LYS 210 HE3 -0.08 -0.07 0.03 -0.04 2.99 2.83 2bceA1 GLY 211 H -0.01 0.17 0.23 -0.55 8.43 8.27 2bceA1 GLY 211 HA2 0.00 0.01 0.34 -0.51 4.01 3.85 2bceA1 GLY 211 HA3 0.00 0.04 0.40 -0.51 4.01 3.94 2bceA1 LEU 212 H 0.02 0.43 -0.36 -0.55 8.37 7.91 2bceA1 LEU 212 HA 0.02 0.20 0.87 -0.75 4.35 4.69 2bceA1 LEU 212 HB2 0.05 0.04 -0.02 -0.04 1.64 1.67 2bceA1 LEU 212 HB3 0.04 -0.06 -0.05 -0.04 1.64 1.53 2bceA1 LEU 212 HG 0.07 0.13 -0.28 -0.04 1.64 1.52 2bceA1 LEU 212 HD13 0.09 -0.03 -0.07 -0.04 0.93 0.88 2bceA1 LEU 212 HD23 0.03 -0.01 -0.14 -0.04 0.89 0.73 2bceA1 ILE 213 H 0.02 0.16 0.09 -0.55 8.25 7.97 2bceA1 ILE 213 HA 0.04 0.14 0.92 -0.75 4.18 4.53 2bceA1 ILE 213 HB 0.02 0.03 0.03 -0.04 1.89 1.93 2bceA1 ILE 213 HG12 0.06 -0.04 -0.12 -0.04 1.49 1.35 2bceA1 ILE 213 HG13 0.04 -0.09 -0.09 -0.04 1.21 1.04 2bceA1 ILE 213 HG23 0.05 -0.04 -0.09 -0.04 0.93 0.82 2bceA1 ILE 213 HD13 0.02 0.00 -0.16 -0.04 0.88 0.71 2bceA1 LYS 214 H 0.03 0.51 0.36 -0.55 8.42 8.76 2bceA1 LYS 214 HA 0.00 0.16 0.85 -0.75 4.32 4.58 2bceA1 LYS 214 HB2 -0.00 0.00 -0.00 -0.04 1.87 1.83 2bceA1 LYS 214 HB3 -0.02 0.07 0.08 -0.04 1.79 1.88 2bceA1 LYS 214 HG2 -0.05 0.00 0.07 -0.04 1.46 1.44 2bceA1 LYS 214 HG3 -0.06 -0.07 -0.10 -0.04 1.46 1.18 2bceA1 LYS 214 HD2 -0.01 -0.00 0.19 -0.04 1.69 1.82 2bceA1 LYS 214 HD3 -0.01 0.17 0.14 -0.04 1.68 1.94 2bceA1 LYS 214 HE2 -0.03 0.01 0.06 -0.04 2.99 3.00 2bceA1 LYS 214 HE3 -0.03 -0.04 0.06 -0.04 2.99 2.94 2bceA1 ARG 215 H 0.03 0.40 0.41 -0.55 8.46 8.75 2bceA1 ARG 215 HA 0.07 0.19 0.90 -0.75 4.34 4.75 2bceA1 ARG 215 HB2 -0.08 -0.09 -0.11 -0.04 1.90 1.57 2bceA1 ARG 215 HB3 -0.27 -0.02 0.04 -0.04 1.80 1.51 2bceA1 ARG 215 HG2 -0.21 0.08 -0.27 -0.04 1.67 1.23 2bceA1 ARG 215 HG3 -0.14 -0.04 -0.30 -0.04 1.67 1.15 2bceA1 ARG 215 HD2 -0.59 -0.09 -0.15 -0.04 3.22 2.35 2bceA1 ARG 215 HD3 -0.96 -0.13 -0.05 -0.04 3.22 2.04 2bceA1 ALA 216 H 0.39 0.63 0.32 -0.55 8.40 9.19 2bceA1 ALA 216 HA 0.25 0.20 0.87 -0.75 4.34 4.91 2bceA1 ALA 216 HB3 0.10 -0.00 -0.09 -0.04 1.41 1.38 2bceA1 ILE 217 H 0.30 0.79 0.39 -0.55 8.25 9.17 2bceA1 ILE 217 HA -0.00 0.30 1.06 -0.75 4.18 4.78 2bceA1 ILE 217 HB 0.29 -0.10 0.19 -0.04 1.89 2.24 2bceA1 ILE 217 HG12 -0.52 0.04 -0.14 -0.04 1.49 0.84 2bceA1 ILE 217 HG13 0.12 0.04 -0.35 -0.04 1.21 0.99 2bceA1 ILE 217 HG23 -0.26 -0.04 -0.18 -0.04 0.93 0.41 2bceA1 ILE 217 HD13 -0.78 -0.00 -0.12 -0.04 0.88 -0.06 2bceA1 SER 218 H 0.08 0.73 0.40 -0.55 8.46 9.13 2bceA1 SER 218 HA 0.26 0.19 1.06 -0.75 4.49 5.25 2bceA1 SER 218 HB2 0.15 -0.11 0.27 -0.04 3.95 4.22 2bceA1 SER 218 HB3 0.22 0.23 0.12 -0.04 3.93 4.46 2bceA1 GLN 219 H 0.30 0.76 0.36 -0.55 8.47 9.35 2bceA1 GLN 219 HA 0.42 0.14 0.96 -0.75 4.36 5.12 2bceA1 GLN 219 HB2 0.35 -0.05 0.10 -0.04 2.15 2.52 2bceA1 GLN 219 HB3 0.35 -0.12 -0.01 -0.04 2.02 2.20 2bceA1 GLN 219 HG2 0.80 0.01 -0.18 -0.04 2.40 2.99 2bceA1 GLN 219 HG3 0.61 0.08 -0.33 -0.04 2.39 2.71 2bceA1 GLN 219 HE21 0.29 0.03 -0.19 -0.04 6.97 7.06 2bceA1 GLN 219 HE22 0.26 -0.13 -0.15 -0.04 7.69 7.63 2bceA1 SER 220 H 0.18 0.77 0.34 -0.55 8.46 9.21 2bceA1 SER 220 HA 0.22 0.05 0.46 -0.75 4.49 4.47 2bceA1 SER 220 HB2 0.05 0.01 0.10 -0.04 3.95 4.07 2bceA1 SER 220 HB3 -0.13 0.01 0.29 -0.04 3.93 4.06 2bceA1 GLY 221 H 0.30 0.17 -0.24 -0.55 8.43 8.12 2bceA1 GLY 221 HA2 0.58 0.02 0.35 -0.51 4.01 4.45 2bceA1 GLY 221 HA3 0.52 0.23 0.47 -0.51 4.01 4.72 2bceA1 VAL 222 H -0.02 0.24 0.14 -0.55 8.24 8.05 2bceA1 VAL 222 HA 0.11 0.32 0.71 -0.75 4.13 4.51 2bceA1 VAL 222 HB 0.12 0.00 0.04 -0.04 2.12 2.24 2bceA1 VAL 222 HG13 0.18 0.02 -0.15 -0.04 0.97 0.98 2bceA1 VAL 222 HG23 0.01 -0.00 -0.31 -0.04 0.95 0.60 2bceA1 GLY 223 H 0.03 0.24 0.10 -0.55 8.43 8.25 2bceA1 GLY 223 HA2 -0.12 0.13 0.37 -0.51 4.01 3.89 2bceA1 GLY 223 HA3 -0.05 0.11 0.25 -0.51 4.01 3.81 2bceA1 LEU 224 H -0.04 -0.03 -0.55 -0.55 8.37 7.21 2bceA1 LEU 224 HA -0.08 0.17 0.60 -0.75 4.35 4.29 2bceA1 LEU 224 HB2 -0.02 0.02 -0.08 -0.04 1.64 1.52 2bceA1 LEU 224 HB3 -0.04 0.02 0.04 -0.04 1.64 1.62 2bceA1 LEU 224 HG 0.19 -0.06 -0.16 -0.04 1.64 1.57 2bceA1 LEU 224 HD13 -0.04 0.03 -0.13 -0.04 0.93 0.75 2bceA1 LEU 224 HD23 0.12 0.03 -0.25 -0.04 0.89 0.75 2bceA1 CYS 225 H -0.34 0.33 -0.29 -0.55 8.50 7.65 2bceA1 CYS 225 HA -0.36 0.13 0.47 -0.75 4.58 4.07 2bceA1 CYS 225 HB2 -1.32 0.08 0.12 -0.04 2.97 1.81 2bceA1 CYS 225 HB3 -1.78 -0.05 0.09 -0.04 2.97 1.18 2bceA1 PRO 226 HA -0.19 0.14 0.45 -0.51 4.44 4.32 2bceA1 PRO 226 HB2 -0.10 0.02 0.01 -0.04 2.28 2.17 2bceA1 PRO 226 HB3 -0.16 0.06 0.13 -0.04 2.02 2.02 2bceA1 PRO 226 HG2 0.01 -0.12 0.11 -0.04 2.03 1.99 2bceA1 PRO 226 HG3 -0.16 0.09 0.01 -0.04 2.03 1.93 2bceA1 PRO 226 HD2 -0.34 0.11 0.32 -0.04 3.68 3.73 2bceA1 PRO 226 HD3 -0.24 0.22 0.27 -0.04 3.65 3.86 2bceA1 TRP 227 H -0.52 0.08 -0.18 -0.55 7.97 6.80 2bceA1 TRP 227 HA -0.15 0.22 0.46 -0.75 4.62 4.40 2bceA1 TRP 227 HB2 -0.15 0.02 0.11 -0.04 3.23 3.17 2bceA1 TRP 227 HB3 -0.23 -0.02 0.06 -0.04 3.23 2.99 2bceA1 TRP 227 HD1 -0.42 -0.02 0.10 -0.04 7.22 6.84 2bceA1 TRP 227 HE1 -0.77 0.52 0.18 -0.04 10.20 10.08 2bceA1 TRP 227 HE3 0.12 0.05 -0.30 -0.04 7.59 7.43 2bceA1 TRP 227 HZ2 0.09 -0.00 0.02 -0.04 7.44 7.51 2bceA1 TRP 227 HZ3 -0.15 -0.03 -0.15 -0.04 7.13 6.75 2bceA1 TRP 227 HH2 0.05 0.12 -0.24 -0.04 7.19 7.08 2bceA1 ALA 228 H -0.58 0.42 -0.64 -0.55 8.40 7.04 2bceA1 ALA 228 HA -0.07 0.07 0.62 -0.75 4.34 4.21 2bceA1 ALA 228 HB3 -0.58 0.01 -0.03 -0.04 1.41 0.78 2bceA1 ILE 229 H -0.21 0.32 -0.22 -0.55 8.25 7.58 2bceA1 ILE 229 HA -0.21 0.31 0.72 -0.75 4.18 4.25 2bceA1 ILE 229 HB -0.14 0.01 0.01 -0.04 1.89 1.73 2bceA1 ILE 229 HG12 -0.18 0.02 -0.45 -0.04 1.49 0.84 2bceA1 ILE 229 HG13 -0.11 -0.06 -0.07 -0.04 1.21 0.93 2bceA1 ILE 229 HG23 -0.08 -0.05 -0.26 -0.04 0.93 0.50 2bceA1 ILE 229 HD13 -0.13 -0.00 -0.17 -0.04 0.88 0.54 2bceA1 GLN 230 H -0.13 0.76 0.17 -0.55 8.47 8.72 2bceA1 GLN 230 HA -0.08 0.09 0.77 -0.75 4.36 4.38 2bceA1 GLN 230 HB2 -0.14 0.12 0.06 -0.04 2.15 2.15 2bceA1 GLN 230 HB3 -0.04 0.03 0.11 -0.04 2.02 2.07 2bceA1 GLN 230 HG2 -0.01 0.08 -0.03 -0.04 2.40 2.40 2bceA1 GLN 230 HG3 0.10 -0.22 -0.42 -0.04 2.39 1.81 2bceA1 GLN 230 HE21 -0.51 0.02 0.03 -0.04 6.97 6.47 2bceA1 GLN 230 HE22 -0.51 0.36 0.19 -0.04 7.69 7.69 2bceA1 GLN 231 H -0.01 0.20 0.15 -0.55 8.47 8.27 2bceA1 GLN 231 HA -0.00 0.12 0.59 -0.75 4.36 4.32 2bceA1 GLN 231 HB2 -0.01 0.06 0.14 -0.04 2.15 2.30 2bceA1 GLN 231 HB3 0.01 -0.02 -0.02 -0.04 2.02 1.95 2bceA1 GLN 231 HG2 -0.01 0.00 0.03 -0.04 2.40 2.38 2bceA1 GLN 231 HG3 -0.01 -0.01 0.10 -0.04 2.39 2.43 2bceA1 GLN 231 HE21 -0.03 -0.02 -0.03 -0.04 6.97 6.85 2bceA1 GLN 231 HE22 -0.02 -0.01 0.03 -0.04 7.69 7.65 2bceA1 ASP 232 H 0.11 0.09 -0.14 -0.55 8.40 7.91 2bceA1 ASP 232 HA 0.09 0.24 0.87 -0.75 4.63 5.08 2bceA1 ASP 232 HB2 0.03 0.07 -0.12 -0.04 2.71 2.65 2bceA1 ASP 232 HB3 0.11 0.02 0.16 -0.04 2.70 2.94 2bceA1 PRO 233 HA 0.28 0.10 0.47 -0.51 4.44 4.78 2bceA1 PRO 233 HB2 0.14 0.10 -0.16 -0.04 2.28 2.32 2bceA1 PRO 233 HB3 0.11 0.13 0.03 -0.04 2.02 2.25 2bceA1 PRO 233 HG2 0.10 -0.07 -0.17 -0.04 2.03 1.84 2bceA1 PRO 233 HG3 0.07 0.10 -0.05 -0.04 2.03 2.11 2bceA1 PRO 233 HD2 0.08 0.21 -0.04 -0.04 3.68 3.89 2bceA1 PRO 233 HD3 0.07 0.31 -0.36 -0.04 3.65 3.64 2bceA1 LEU 234 H 0.13 0.19 -0.21 -0.55 8.37 7.93 2bceA1 LEU 234 HA 0.12 0.09 0.44 -0.75 4.35 4.24 2bceA1 LEU 234 HB2 0.08 0.23 0.05 -0.04 1.64 1.96 2bceA1 LEU 234 HB3 0.09 -0.02 0.04 -0.04 1.64 1.71 2bceA1 LEU 234 HG 0.05 -0.01 -0.14 -0.04 1.64 1.50 2bceA1 LEU 234 HD13 0.06 -0.01 0.11 -0.04 0.93 1.05 2bceA1 LEU 234 HD23 0.04 0.02 0.02 -0.04 0.89 0.93 2bceA1 PHE 235 H 0.21 0.17 -0.33 -0.55 8.34 7.85 2bceA1 PHE 235 HA -0.10 0.04 0.37 -0.75 4.62 4.18 2bceA1 PHE 235 HB2 -0.14 -0.03 0.08 -0.04 3.15 3.02 2bceA1 PHE 235 HB3 -0.23 0.21 0.11 -0.04 3.06 3.11 2bceA1 PHE 235 HD2 -1.21 0.01 -0.07 -0.04 7.28 5.97 2bceA1 PHE 235 HE2 -1.11 0.01 -0.03 -0.04 7.38 6.21 2bceA1 PHE 235 HZ -0.34 0.00 -0.02 -0.04 7.32 6.92 2bceA1 TRP 236 H 0.31 0.31 -0.16 -0.55 7.97 7.88 2bceA1 TRP 236 HA -0.17 0.06 0.60 -0.75 4.62 4.36 2bceA1 TRP 236 HB2 -0.06 0.13 0.11 -0.04 3.23 3.37 2bceA1 TRP 236 HB3 -0.40 -0.04 -0.00 -0.04 3.23 2.74 2bceA1 TRP 236 HD1 0.07 0.21 0.04 -0.04 7.22 7.50 2bceA1 TRP 236 HE1 -0.06 -0.04 0.01 -0.04 10.20 10.07 2bceA1 TRP 236 HE3 -0.07 -0.03 0.06 -0.04 7.59 7.51 2bceA1 TRP 236 HZ2 -0.54 0.00 -0.02 -0.04 7.44 6.85 2bceA1 TRP 236 HZ3 0.20 0.02 0.05 -0.04 7.13 7.36 2bceA1 TRP 236 HH2 -0.01 -0.04 -0.06 -0.04 7.19 7.04 2bceA1 ALA 237 H 0.24 0.58 -0.05 -0.55 8.40 8.62 2bceA1 ALA 237 HA 0.29 -0.00 0.40 -0.75 4.34 4.27 2bceA1 ALA 237 HB3 0.15 0.07 0.07 -0.04 1.41 1.66 2bceA1 LYS 238 H 0.01 0.68 -0.05 -0.55 8.42 8.50 2bceA1 LYS 238 HA -0.00 -0.01 0.29 -0.75 4.32 3.84 2bceA1 LYS 238 HB2 -0.14 0.12 0.15 -0.04 1.87 1.96 2bceA1 LYS 238 HB3 -0.08 -0.05 0.01 -0.04 1.79 1.63 2bceA1 LYS 238 HG2 -0.00 -0.05 0.04 -0.04 1.46 1.40 2bceA1 LYS 238 HG3 0.01 0.15 0.09 -0.04 1.46 1.66 2bceA1 LYS 238 HD2 -0.02 -0.03 -0.03 -0.04 1.69 1.58 2bceA1 LYS 238 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 2bceA1 LYS 238 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 2bceA1 LYS 238 HE3 0.02 -0.07 -0.04 -0.04 2.99 2.87 2bceA1 ARG 239 H -0.20 0.39 -0.28 -0.55 8.46 7.81 2bceA1 ARG 239 HA -0.12 -0.00 0.42 -0.75 4.34 3.88 2bceA1 ARG 239 HB2 -0.20 0.07 0.20 -0.04 1.90 1.92 2bceA1 ARG 239 HB3 -0.04 0.01 -0.06 -0.04 1.80 1.67 2bceA1 ARG 239 HG2 -0.31 -0.05 0.05 -0.04 1.67 1.31 2bceA1 ARG 239 HG3 -0.86 0.08 0.09 -0.04 1.67 0.94 2bceA1 ARG 239 HD2 -0.65 -0.06 -0.00 -0.04 3.22 2.47 2bceA1 ARG 239 HD3 -1.34 0.00 -0.02 -0.04 3.22 1.82 2bceA1 ILE 240 H 0.18 0.54 -0.07 -0.55 8.25 8.36 2bceA1 ILE 240 HA 0.15 0.12 0.61 -0.75 4.18 4.30 2bceA1 ILE 240 HB 0.44 0.01 0.10 -0.04 1.89 2.41 2bceA1 ILE 240 HG12 0.06 -0.04 -0.07 -0.04 1.49 1.39 2bceA1 ILE 240 HG13 0.18 0.09 -0.04 -0.04 1.21 1.40 2bceA1 ILE 240 HG23 0.08 0.02 -0.00 -0.04 0.93 0.99 2bceA1 ILE 240 HD13 0.00 0.04 -0.08 -0.04 0.88 0.80 2bceA1 ALA 241 H 0.06 0.56 -0.21 -0.55 8.40 8.27 2bceA1 ALA 241 HA 0.02 0.01 0.25 -0.75 4.34 3.87 2bceA1 ALA 241 HB3 0.02 0.02 -0.01 -0.04 1.41 1.39 2bceA1 GLU 242 H 0.00 0.69 -0.03 -0.55 8.60 8.72 2bceA1 GLU 242 HA 0.00 0.05 0.31 -0.75 4.29 3.90 2bceA1 GLU 242 HB2 -0.02 -0.03 0.12 -0.04 2.09 2.12 2bceA1 GLU 242 HB3 -0.01 0.12 0.12 -0.04 1.99 2.17 2bceA1 GLU 242 HG2 0.00 0.03 -0.16 -0.04 2.34 2.17 2bceA1 GLU 242 HG3 -0.00 -0.05 0.05 -0.04 2.34 2.30 2bceA1 LYS 243 H 0.03 0.31 -0.60 -0.55 8.42 7.61 2bceA1 LYS 243 HA 0.03 -0.03 0.41 -0.75 4.32 3.98 2bceA1 LYS 243 HB2 0.07 0.13 0.20 -0.04 1.87 2.23 2bceA1 LYS 243 HB3 0.07 0.13 0.12 -0.04 1.79 2.08 2bceA1 LYS 243 HG2 0.06 -0.03 0.04 -0.04 1.46 1.49 2bceA1 LYS 243 HG3 0.05 -0.09 0.10 -0.04 1.46 1.49 2bceA1 LYS 243 HD2 0.11 -0.06 0.06 -0.04 1.69 1.76 2bceA1 LYS 243 HD3 0.13 0.12 0.11 -0.04 1.68 2.00 2bceA1 LYS 243 HE2 0.08 -0.02 0.02 -0.04 2.99 3.03 2bceA1 LYS 243 HE3 0.07 -0.09 0.03 -0.04 2.99 2.96 2bceA1 VAL 244 H 0.02 0.49 -0.27 -0.55 8.24 7.94 2bceA1 VAL 244 HA 0.02 0.17 0.91 -0.75 4.13 4.47 2bceA1 VAL 244 HB 0.00 -0.12 0.09 -0.04 2.12 2.06 2bceA1 VAL 244 HG13 0.02 -0.00 -0.18 -0.04 0.97 0.78 2bceA1 VAL 244 HG23 0.00 0.04 -0.04 -0.04 0.95 0.91 2bceA1 GLY 245 H 0.01 0.35 -0.28 -0.55 8.43 7.97 2bceA1 GLY 245 HA2 0.00 0.01 0.25 -0.51 4.01 3.76 2bceA1 GLY 245 HA3 0.00 0.06 0.58 -0.51 4.01 4.15 2bceA1 CYS 246 H 0.00 0.45 -0.12 -0.55 8.50 8.28 2bceA1 CYS 246 HA -0.00 0.21 0.76 -0.75 4.58 4.79 2bceA1 CYS 246 HB2 0.00 -0.09 -0.11 -0.04 2.97 2.73 2bceA1 CYS 246 HB3 0.00 0.05 -0.05 -0.04 2.97 2.93 2bceA1 PRO 247 HA 0.00 0.03 0.46 -0.51 4.44 4.42 2bceA1 PRO 247 HB2 0.00 -0.05 -0.04 -0.04 2.28 2.15 2bceA1 PRO 247 HB3 0.00 -0.03 0.05 -0.04 2.02 2.00 2bceA1 PRO 247 HG2 -0.00 0.04 0.02 -0.04 2.03 2.05 2bceA1 PRO 247 HG3 -0.00 0.08 0.03 -0.04 2.03 2.10 2bceA1 PRO 247 HD2 -0.00 0.13 0.13 -0.04 3.68 3.90 2bceA1 PRO 247 HD3 -0.00 0.25 0.21 -0.04 3.65 4.06 2bceA1 VAL 248 H -0.00 0.17 0.16 -0.55 8.24 8.02 2bceA1 VAL 248 HA 0.00 0.21 0.76 -0.75 4.13 4.35 2bceA1 VAL 248 HB -0.01 -0.02 0.11 -0.04 2.12 2.15 2bceA1 VAL 248 HG13 -0.01 0.07 -0.07 -0.04 0.97 0.93 2bceA1 VAL 248 HG23 -0.01 0.00 -0.08 -0.04 0.95 0.82 2bceA1 ASP 249 H 0.00 0.00 -0.11 -0.55 8.40 7.75 2bceA1 ASP 249 HA 0.00 0.11 0.39 -0.75 4.63 4.38 2bceA1 ASP 249 HB2 0.00 0.03 -0.03 -0.04 2.71 2.67 2bceA1 ASP 249 HB3 0.00 0.03 0.08 -0.04 2.70 2.77 2bceA1 ASP 250 H 0.01 0.14 -0.13 -0.55 8.40 7.86 2bceA1 ASP 250 HA 0.01 0.26 0.86 -0.75 4.63 5.00 2bceA1 ASP 250 HB2 0.01 0.02 0.08 -0.04 2.71 2.78 2bceA1 ASP 250 HB3 0.01 0.08 -0.10 -0.04 2.70 2.64 2bceA1 THR 251 H 0.02 0.24 0.07 -0.55 8.28 8.06 2bceA1 THR 251 HA 0.02 0.13 0.31 -0.75 4.39 4.11 2bceA1 THR 251 HB 0.03 -0.01 -0.05 -0.04 4.32 4.26 2bceA1 THR 251 HG23 0.03 0.05 0.05 -0.04 1.22 1.31 2bceA1 SER 252 H 0.01 0.09 -0.19 -0.55 8.46 7.83 2bceA1 SER 252 HA 0.01 0.11 0.36 -0.75 4.49 4.22 2bceA1 SER 252 HB2 0.01 0.00 0.08 -0.04 3.95 4.00 2bceA1 SER 252 HB3 0.01 -0.05 0.05 -0.04 3.93 3.90 2bceA1 LYS 253 H 0.01 0.10 -0.17 -0.55 8.42 7.81 2bceA1 LYS 253 HA -0.00 0.10 0.46 -0.75 4.32 4.12 2bceA1 MET 254 H 0.01 0.33 -0.25 -0.55 8.47 8.01 2bceA1 MET 254 HA 0.00 0.11 0.47 -0.75 4.52 4.35 2bceA1 MET 254 HB2 0.01 0.07 0.02 -0.04 2.15 2.22 2bceA1 MET 254 HB3 0.02 -0.03 0.06 -0.04 2.03 2.04 2bceA1 MET 254 HG2 0.02 -0.05 -0.26 -0.04 2.63 2.29 2bceA1 MET 254 HG3 0.01 0.05 -0.12 -0.04 2.56 2.46 2bceA1 MET 254 HE3 0.04 -0.03 -0.13 -0.04 2.10 1.94 2bceA1 ALA 255 H 0.01 0.71 -0.06 -0.55 8.40 8.51 2bceA1 ALA 255 HA 0.01 -0.01 0.33 -0.75 4.34 3.91 2bceA1 ALA 255 HB3 0.02 0.04 0.04 -0.04 1.41 1.46 2bceA1 GLY 256 H -0.00 0.41 -0.20 -0.55 8.43 8.09 2bceA1 GLY 256 HA2 -0.02 0.06 0.35 -0.51 4.01 3.89 2bceA1 GLY 256 HA3 -0.01 0.01 0.29 -0.51 4.01 3.79 2bceA1 CYS 257 H -0.01 0.38 -0.38 -0.55 8.50 7.94 2bceA1 CYS 257 HA -0.02 0.03 0.45 -0.75 4.58 4.29 2bceA1 CYS 257 HB2 -0.01 0.01 0.14 -0.04 2.97 3.07 2bceA1 CYS 257 HB3 -0.01 0.13 0.17 -0.04 2.97 3.22 2bceA1 LEU 258 H -0.02 0.58 -0.09 -0.55 8.37 8.30 2bceA1 LEU 258 HA -0.03 -0.00 0.38 -0.75 4.35 3.95 2bceA1 LEU 258 HB2 -0.02 0.12 0.10 -0.04 1.64 1.80 2bceA1 LEU 258 HB3 -0.04 -0.05 -0.06 -0.04 1.64 1.44 2bceA1 LEU 258 HG -0.00 0.09 -0.03 -0.04 1.64 1.66 2bceA1 LEU 258 HD13 0.02 -0.03 -0.17 -0.04 0.93 0.71 2bceA1 LEU 258 HD23 -0.02 -0.02 -0.10 -0.04 0.89 0.71 2bceA1 LYS 259 H -0.04 0.43 -0.34 -0.55 8.42 7.91 2bceA1 LYS 259 HA -0.09 -0.00 0.25 -0.75 4.32 3.72 2bceA1 LYS 259 HB2 -0.05 0.10 0.06 -0.04 1.87 1.94 2bceA1 LYS 259 HB3 -0.07 -0.06 0.01 -0.04 1.79 1.64 2bceA1 LYS 259 HG2 -0.12 0.11 -0.07 -0.04 1.46 1.34 2bceA1 LYS 259 HG3 -0.06 0.14 0.01 -0.04 1.46 1.50 2bceA1 LYS 259 HD2 -0.05 -0.09 -0.07 -0.04 1.69 1.44 2bceA1 LYS 259 HD3 -0.07 -0.03 -0.04 -0.04 1.68 1.49 2bceA1 LYS 259 HE2 -0.10 0.18 -0.00 -0.04 2.99 3.03 2bceA1 LYS 259 HE3 -0.04 -0.02 -0.03 -0.04 2.99 2.86 2bceA1 ILE 260 H -0.04 0.20 -0.62 -0.55 8.25 7.25 2bceA1 ILE 260 HA -0.04 0.09 0.78 -0.75 4.18 4.26 2bceA1 ILE 260 HB -0.03 0.10 0.15 -0.04 1.89 2.08 2bceA1 ILE 260 HG12 -0.03 -0.06 -0.01 -0.04 1.49 1.35 2bceA1 ILE 260 HG13 -0.03 0.02 -0.19 -0.04 1.21 0.97 2bceA1 ILE 260 HG23 -0.02 -0.04 -0.10 -0.04 0.93 0.73 2bceA1 ILE 260 HD13 -0.02 -0.02 -0.03 -0.04 0.88 0.77 2bceA1 THR 261 H -0.03 0.37 -0.02 -0.55 8.28 8.05 2bceA1 THR 261 HA -0.02 -0.00 0.39 -0.75 4.39 4.00 2bceA1 THR 261 HB -0.02 0.06 0.03 -0.04 4.32 4.35 2bceA1 THR 261 HG23 -0.03 0.02 -0.08 -0.04 1.22 1.09 2bceA1 ASP 262 H -0.02 0.10 0.16 -0.55 8.40 8.09 2bceA1 ASP 262 HA -0.03 0.16 0.46 -0.75 4.63 4.47 2bceA1 ASP 262 HB2 -0.02 0.11 0.18 -0.04 2.71 2.94 2bceA1 ASP 262 HB3 -0.02 -0.02 0.21 -0.04 2.70 2.83 2bceA1 PRO 263 HA -0.05 0.13 0.41 -0.51 4.44 4.42 2bceA1 PRO 263 HB2 -0.04 -0.04 0.00 -0.04 2.28 2.16 2bceA1 PRO 263 HB3 -0.05 0.14 0.13 -0.04 2.02 2.19 2bceA1 PRO 263 HG2 -0.03 -0.11 0.12 -0.04 2.03 1.96 2bceA1 PRO 263 HG3 -0.04 0.08 0.10 -0.04 2.03 2.13 2bceA1 PRO 263 HD2 -0.03 0.02 0.27 -0.04 3.68 3.90 2bceA1 PRO 263 HD3 -0.04 0.38 0.22 -0.04 3.65 4.17 2bceA1 ARG 264 H -0.03 0.14 -0.18 -0.55 8.46 7.84 2bceA1 ARG 264 HA -0.03 0.11 0.50 -0.75 4.34 4.16 2bceA1 ARG 264 HB2 -0.03 0.01 0.04 -0.04 1.90 1.88 2bceA1 ARG 264 HB3 -0.04 0.03 0.01 -0.04 1.80 1.76 2bceA1 ARG 264 HG2 -0.04 0.02 -0.05 -0.04 1.67 1.55 2bceA1 ARG 264 HG3 -0.04 -0.04 -0.01 -0.04 1.67 1.54 2bceA1 ARG 264 HD2 -0.04 0.01 0.00 -0.04 3.22 3.16 2bceA1 ARG 264 HD3 -0.06 0.00 -0.01 -0.04 3.22 3.12 2bceA1 ALA 265 H -0.02 0.13 -0.28 -0.55 8.40 7.68 2bceA1 ALA 265 HA 0.00 0.11 0.48 -0.75 4.34 4.18 2bceA1 ALA 265 HB3 -0.00 0.04 0.06 -0.04 1.41 1.47 2bceA1 LEU 266 H -0.02 0.56 -0.11 -0.55 8.37 8.26 2bceA1 LEU 266 HA -0.01 0.08 0.29 -0.75 4.35 3.97 2bceA1 LEU 266 HB2 -0.04 0.17 -0.01 -0.04 1.64 1.72 2bceA1 LEU 266 HB3 -0.06 -0.01 -0.05 -0.04 1.64 1.48 2bceA1 LEU 266 HG -0.05 0.06 -0.10 -0.04 1.64 1.51 2bceA1 LEU 266 HD13 -0.11 -0.02 -0.15 -0.04 0.93 0.61 2bceA1 LEU 266 HD23 -0.07 -0.02 -0.08 -0.04 0.89 0.67 2bceA1 THR 267 H -0.02 0.43 -0.31 -0.55 8.28 7.83 2bceA1 THR 267 HA 0.01 -0.04 0.36 -0.75 4.39 3.98 2bceA1 THR 267 HB -0.01 0.04 0.08 -0.04 4.32 4.39 2bceA1 THR 267 HG23 -0.01 -0.01 -0.29 -0.04 1.22 0.87 2bceA1 LEU 268 H 0.03 0.41 -0.26 -0.55 8.37 7.99 2bceA1 LEU 268 HA 0.08 0.03 0.31 -0.75 4.35 4.02 2bceA1 LEU 268 HB2 0.02 0.14 0.15 -0.04 1.64 1.90 2bceA1 LEU 268 HB3 0.05 0.03 -0.10 -0.04 1.64 1.58 2bceA1 LEU 268 HG 0.03 0.07 -0.13 -0.04 1.64 1.57 2bceA1 LEU 268 HD13 0.06 -0.04 -0.33 -0.04 0.93 0.58 2bceA1 LEU 268 HD23 -0.01 -0.03 -0.16 -0.04 0.89 0.65 2bceA1 ALA 269 H 0.08 0.30 -0.65 -0.55 8.40 7.58 2bceA1 ALA 269 HA 0.12 0.02 0.37 -0.75 4.34 4.09 2bceA1 ALA 269 HB3 0.09 0.03 0.04 -0.04 1.41 1.53 2bceA1 TYR 270 H 0.27 0.42 -0.48 -0.55 8.29 7.95 2bceA1 TYR 270 HA 0.35 -0.02 0.63 -0.75 4.56 4.77 2bceA1 TYR 270 HB2 0.13 -0.04 0.16 -0.04 3.06 3.27 2bceA1 TYR 270 HB3 0.12 0.16 0.23 -0.04 2.98 3.45 2bceA1 TYR 270 HD2 0.20 0.05 0.08 -0.04 7.15 7.44 2bceA1 TYR 270 HE2 0.09 0.02 0.11 -0.04 6.85 7.04 2bceA1 LYS 271 H 0.38 0.18 0.15 -0.55 8.42 8.57 2bceA1 LYS 271 HA 0.15 0.24 0.96 -0.75 4.32 4.91 2bceA1 LEU 272 H -0.17 0.27 0.02 -0.55 8.37 7.95 2bceA1 LEU 272 HA -0.25 0.16 0.71 -0.75 4.35 4.21 2bceA1 LEU 272 HB2 -1.42 -0.01 -0.08 -0.04 1.64 0.09 2bceA1 LEU 272 HB3 -0.65 0.03 0.13 -0.04 1.64 1.10 2bceA1 LEU 272 HG -0.27 0.03 -0.22 -0.04 1.64 1.13 2bceA1 LEU 272 HD13 -0.19 -0.01 -0.07 -0.04 0.93 0.61 2bceA1 LEU 272 HD23 -0.52 -0.03 -0.09 -0.04 0.89 0.21 2bceA1 PRO 273 HA -0.12 -0.01 0.54 -0.51 4.44 4.34 2bceA1 PRO 273 HB2 -0.26 0.09 0.02 -0.04 2.28 2.09 2bceA1 PRO 273 HB3 -0.24 0.02 0.05 -0.04 2.02 1.81 2bceA1 PRO 273 HG2 -0.61 0.01 0.12 -0.04 2.03 1.51 2bceA1 PRO 273 HG3 -1.38 0.02 0.05 -0.04 2.03 0.68 2bceA1 PRO 273 HD2 -0.21 0.08 0.18 -0.04 3.68 3.69 2bceA1 PRO 273 HD3 -0.22 0.22 -0.11 -0.04 3.65 3.50 2bceA1 LEU 274 H -0.08 0.19 0.27 -0.55 8.37 8.20 2bceA1 LEU 274 HA -0.06 0.13 0.59 -0.75 4.35 4.25 2bceA1 LEU 274 HB2 -0.05 -0.02 0.10 -0.04 1.64 1.63 2bceA1 LEU 274 HB3 -0.04 -0.04 0.13 -0.04 1.64 1.64 2bceA1 LEU 274 HG -0.10 0.25 0.09 -0.04 1.64 1.83 2bceA1 LEU 274 HD13 -0.05 -0.03 0.03 -0.04 0.93 0.83 2bceA1 LEU 274 HD23 -0.10 -0.02 -0.09 -0.04 0.89 0.64 2bceA1 GLY 275 H -0.06 -0.04 -0.21 -0.55 8.43 7.58 2bceA1 GLY 275 HA2 -0.02 0.08 0.61 -0.51 4.01 4.17 2bceA1 GLY 275 HA3 -0.03 -0.01 0.25 -0.51 4.01 3.72 2bceA1 SER 276 H -0.01 0.02 0.12 -0.55 8.46 8.05 2bceA1 SER 276 HA 0.01 0.11 0.37 -0.75 4.49 4.22 2bceA1 SER 276 HB2 0.00 -0.06 0.11 -0.04 3.95 3.97 2bceA1 SER 276 HB3 0.01 0.03 0.01 -0.04 3.93 3.94 2bceA1 THR 277 H 0.03 0.24 0.22 -0.55 8.28 8.22 2bceA1 THR 277 HA 0.01 0.13 0.89 -0.75 4.39 4.67 2bceA1 THR 277 HB 0.25 -0.20 0.08 -0.04 4.32 4.41 2bceA1 THR 277 HG23 -0.16 0.07 -0.15 -0.04 1.22 0.94 2bceA1 GLU 278 H -0.04 0.12 0.14 -0.55 8.60 8.27 2bceA1 GLU 278 HA -0.10 0.06 0.41 -0.75 4.29 3.91 2bceA1 GLU 278 HB2 -0.21 -0.01 0.11 -0.04 2.09 1.94 2bceA1 GLU 278 HB3 -0.60 -0.01 0.10 -0.04 1.99 1.44 2bceA1 GLU 278 HG2 -0.61 0.03 -0.16 -0.04 2.34 1.56 2bceA1 GLU 278 HG3 -0.20 -0.01 0.05 -0.04 2.34 2.13 2bceA1 TYR 279 H 0.02 0.02 -0.09 -0.55 8.29 7.69 2bceA1 TYR 279 HA -0.07 0.20 0.86 -0.75 4.56 4.79 2bceA1 TYR 279 HB2 -0.31 -0.03 0.02 -0.04 3.06 2.69 2bceA1 TYR 279 HB3 -0.35 0.07 0.09 -0.04 2.98 2.75 2bceA1 TYR 279 HD2 -0.39 0.07 -0.01 -0.04 7.15 6.78 2bceA1 TYR 279 HE2 -0.12 -0.00 -0.03 -0.04 6.85 6.66 2bceA1 PRO 280 HA 0.10 0.12 0.46 -0.51 4.44 4.62 2bceA1 PRO 280 HB2 0.01 -0.13 -0.01 -0.04 2.28 2.11 2bceA1 PRO 280 HB3 0.02 0.08 0.07 -0.04 2.02 2.14 2bceA1 PRO 280 HG2 -0.00 -0.09 -0.01 -0.04 2.03 1.88 2bceA1 PRO 280 HG3 -0.03 0.09 -0.06 -0.04 2.03 1.99 2bceA1 PRO 280 HD2 0.03 0.17 0.16 -0.04 3.68 4.00 2bceA1 PRO 280 HD3 0.05 0.11 -0.01 -0.04 3.65 3.75 2bceA1 LYS 281 H 0.11 0.17 0.10 -0.55 8.42 8.25 2bceA1 LYS 281 HA 0.39 0.18 0.36 -0.75 4.32 4.50 2bceA1 LYS 281 HB2 0.08 -0.10 0.03 -0.04 1.87 1.83 2bceA1 LYS 281 HB3 0.04 0.02 -0.02 -0.04 1.79 1.80 2bceA1 LYS 281 HG2 0.06 -0.07 -0.05 -0.04 1.46 1.36 2bceA1 LYS 281 HG3 0.01 0.02 -0.06 -0.04 1.46 1.39 2bceA1 LYS 281 HD2 0.02 0.16 -0.01 -0.04 1.69 1.82 2bceA1 LYS 281 HD3 0.18 -0.11 -0.03 -0.04 1.68 1.68 2bceA1 LYS 281 HE2 0.04 -0.08 -0.13 -0.04 2.99 2.78 2bceA1 LYS 281 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.93 2bceA1 LEU 282 H -0.01 0.05 -0.28 -0.55 8.37 7.58 2bceA1 LEU 282 HA -0.12 0.02 0.46 -0.75 4.35 3.96 2bceA1 LEU 282 HB2 -0.14 -0.03 -0.01 -0.04 1.64 1.43 2bceA1 LEU 282 HB3 -0.14 0.09 -0.02 -0.04 1.64 1.53 2bceA1 LEU 282 HG -0.57 0.00 0.06 -0.04 1.64 1.10 2bceA1 LEU 282 HD13 -0.71 0.01 0.28 -0.04 0.93 0.46 2bceA1 LEU 282 HD23 -0.46 -0.02 -0.48 -0.04 0.89 -0.10 2bceA1 HIS 283 H 0.01 0.48 -0.56 -0.55 8.41 7.80 2bceA1 HIS 283 HA -0.17 0.06 0.42 -0.75 4.63 4.19 2bceA1 HIS 283 HB2 -0.20 -0.05 0.05 -0.04 3.26 3.02 2bceA1 HIS 283 HB3 -0.45 0.20 0.00 -0.04 3.20 2.91 2bceA1 HIS 283 HD2 -0.19 -0.00 0.03 -0.04 6.97 6.76 2bceA1 HIS 283 HE1 0.27 -0.02 -0.05 -0.04 7.75 7.90 2bceA1 TYR 284 H -0.06 0.46 -0.13 -0.55 8.29 8.02 2bceA1 TYR 284 HA -0.27 0.07 0.50 -0.75 4.56 4.10 2bceA1 TYR 284 HB2 -0.03 0.07 0.14 -0.04 3.06 3.21 2bceA1 TYR 284 HB3 0.05 0.08 0.19 -0.04 2.98 3.27 2bceA1 TYR 284 HD2 0.27 0.01 0.04 -0.04 7.15 7.43 2bceA1 TYR 284 HE2 0.28 0.08 -0.11 -0.04 6.85 7.05 2bceA1 LEU 285 H -0.11 0.23 -0.45 -0.55 8.37 7.50 2bceA1 LEU 285 HA 0.16 0.04 0.54 -0.75 4.35 4.33 2bceA1 LEU 285 HB2 -0.04 0.15 0.15 -0.04 1.64 1.86 2bceA1 LEU 285 HB3 0.11 -0.15 0.08 -0.04 1.64 1.63 2bceA1 LEU 285 HG -0.05 0.10 -0.08 -0.04 1.64 1.57 2bceA1 LEU 285 HD13 -0.08 -0.05 -0.28 -0.04 0.93 0.48 2bceA1 LEU 285 HD23 -0.07 0.01 -0.15 -0.04 0.89 0.65 2bceA1 SER 286 H -0.43 0.50 -0.20 -0.55 8.46 7.78 2bceA1 SER 286 HA -0.65 0.18 0.45 -0.75 4.49 3.72 2bceA1 SER 286 HB2 -2.09 -0.08 -0.04 -0.04 3.95 1.70 2bceA1 SER 286 HB3 -2.93 0.11 -0.00 -0.04 3.93 1.08 2bceA1 PHE 287 H -0.33 0.07 -0.15 -0.55 8.34 7.38 2bceA1 PHE 287 HA -0.09 0.21 0.63 -0.75 4.62 4.61 2bceA1 PHE 287 HB2 -0.40 -0.12 -0.01 -0.04 3.15 2.59 2bceA1 PHE 287 HB3 -0.05 0.03 -0.31 -0.04 3.06 2.69 2bceA1 PHE 287 HD2 -1.22 0.04 -0.11 -0.04 7.28 5.95 2bceA1 PHE 287 HE2 -0.02 0.03 -0.11 -0.04 7.38 7.24 2bceA1 PHE 287 HZ 0.11 0.12 -0.04 -0.04 7.32 7.47 2bceA1 VAL 288 H -0.09 0.46 0.09 -0.55 8.24 8.15 2bceA1 VAL 288 HA -0.83 0.02 0.66 -0.75 4.13 3.22 2bceA1 VAL 288 HB -0.75 0.06 0.01 -0.04 2.12 1.41 2bceA1 VAL 288 HG13 0.12 -0.03 -0.35 -0.04 0.97 0.68 2bceA1 VAL 288 HG23 -0.21 0.08 -0.38 -0.04 0.95 0.41 2bceA1 PRO 289 HA -0.05 -0.06 0.53 -0.51 4.44 4.34 2bceA1 PRO 289 HB2 -0.34 0.22 0.10 -0.04 2.28 2.22 2bceA1 PRO 289 HB3 -0.17 -0.01 0.12 -0.04 2.02 1.92 2bceA1 PRO 289 HG2 -0.63 0.05 0.05 -0.04 2.03 1.46 2bceA1 PRO 289 HG3 -0.47 -0.06 0.05 -0.04 2.03 1.50 2bceA1 PRO 289 HD2 -1.52 0.32 0.18 -0.04 3.68 2.61 2bceA1 PRO 289 HD3 -2.67 0.01 0.15 -0.04 3.65 1.10 2bceA1 VAL 290 H -0.06 0.18 0.28 -0.55 8.24 8.09 2bceA1 VAL 290 HA -0.06 0.19 0.89 -0.75 4.13 4.40 2bceA1 VAL 290 HB 0.01 0.05 0.05 -0.04 2.12 2.19 2bceA1 VAL 290 HG13 0.02 0.02 -0.09 -0.04 0.97 0.88 2bceA1 VAL 290 HG23 0.01 -0.05 -0.08 -0.04 0.95 0.78 2bceA1 ILE 291 H -0.02 0.24 0.08 -0.55 8.25 8.00 2bceA1 ILE 291 HA -0.02 0.15 0.66 -0.75 4.18 4.22 2bceA1 ILE 291 HB -0.01 0.01 0.18 -0.04 1.89 2.03 2bceA1 ILE 291 HG12 -0.03 0.14 -0.18 -0.04 1.49 1.38 2bceA1 ILE 291 HG13 -0.04 -0.03 -0.04 -0.04 1.21 1.05 2bceA1 ILE 291 HG23 -0.01 0.00 -0.22 -0.04 0.93 0.66 2bceA1 ILE 291 HD13 -0.02 -0.02 -0.06 -0.04 0.88 0.74 2bceA1 ASP 292 H 0.01 0.24 0.14 -0.55 8.40 8.25 2bceA1 ASP 292 HA 0.03 0.18 0.58 -0.75 4.63 4.67 2bceA1 ASP 292 HB2 0.07 -0.00 0.07 -0.04 2.71 2.81 2bceA1 ASP 292 HB3 0.03 0.18 -0.02 -0.04 2.70 2.85 2bceA1 GLY 293 H 0.02 0.41 -0.24 -0.55 8.43 8.07 2bceA1 GLY 293 HA2 0.03 0.08 0.27 -0.51 4.01 3.87 2bceA1 GLY 293 HA3 0.04 0.09 0.43 -0.51 4.01 4.06 2bceA1 ASP 294 H 0.08 -0.15 -0.69 -0.55 8.40 7.10 2bceA1 ASP 294 HA 0.18 0.25 0.77 -0.75 4.63 5.08 2bceA1 ASP 294 HB2 0.18 0.11 -0.24 -0.04 2.71 2.71 2bceA1 ASP 294 HB3 0.24 -0.19 0.01 -0.04 2.70 2.73 2bceA1 PHE 295 H 0.14 0.12 0.01 -0.55 8.34 8.06 2bceA1 PHE 295 HA -0.39 0.11 0.46 -0.75 4.62 4.05 2bceA1 PHE 295 HB2 -1.11 0.02 0.08 -0.04 3.15 2.10 2bceA1 PHE 295 HB3 -0.51 -0.03 0.03 -0.04 3.06 2.51 2bceA1 PHE 295 HD2 -1.68 -0.00 -0.12 -0.04 7.28 5.44 2bceA1 PHE 295 HE2 -0.60 0.03 -0.10 -0.04 7.38 6.66 2bceA1 PHE 295 HZ -0.20 0.04 -0.06 -0.04 7.32 7.06 2bceA1 ILE 296 H 0.03 -0.08 -0.24 -0.55 8.25 7.42 2bceA1 ILE 296 HA -0.08 0.31 0.71 -0.75 4.18 4.37 2bceA1 ILE 296 HB -0.01 -0.13 0.32 -0.04 1.89 2.03 2bceA1 ILE 296 HG12 0.04 0.18 -0.15 -0.04 1.49 1.51 2bceA1 ILE 296 HG13 0.09 -0.16 -0.16 -0.04 1.21 0.94 2bceA1 ILE 296 HG23 -0.05 0.06 -0.02 -0.04 0.93 0.89 2bceA1 ILE 296 HD13 -0.04 0.03 -0.03 -0.04 0.88 0.80 2bceA1 PRO 297 HA 0.01 -0.17 0.32 -0.51 4.44 4.10 2bceA1 PRO 297 HB2 -0.01 0.01 -0.01 -0.04 2.28 2.22 2bceA1 PRO 297 HB3 0.01 0.14 -0.14 -0.04 2.02 1.99 2bceA1 PRO 297 HG2 -0.05 0.03 -0.11 -0.04 2.03 1.86 2bceA1 PRO 297 HG3 -0.06 0.07 -0.01 -0.04 2.03 1.99 2bceA1 PRO 297 HD2 -0.09 0.19 0.05 -0.04 3.68 3.78 2bceA1 PRO 297 HD3 -0.05 0.36 -0.44 -0.04 3.65 3.48 2bceA1 ASP 298 H -0.03 0.29 -0.46 -0.55 8.40 7.65 2bceA1 ASP 298 HA -0.01 0.06 0.37 -0.75 4.63 4.30 2bceA1 ASP 298 HB2 -0.02 0.13 -0.40 -0.04 2.71 2.39 2bceA1 ASP 298 HB3 -0.03 0.07 -0.25 -0.04 2.70 2.45 2bceA1 ASP 299 H -0.01 0.12 0.08 -0.55 8.40 8.04 2bceA1 ASP 299 HA -0.03 0.13 0.44 -0.75 4.63 4.42 2bceA1 ASP 299 HB2 -0.01 0.05 0.12 -0.04 2.71 2.83 2bceA1 ASP 299 HB3 -0.00 -0.07 0.06 -0.04 2.70 2.65 2bceA1 PRO 300 HA -0.05 0.13 0.30 -0.51 4.44 4.31 2bceA1 PRO 300 HB2 0.01 -0.00 -0.12 -0.04 2.28 2.13 2bceA1 PRO 300 HB3 -0.04 -0.01 -0.08 -0.04 2.02 1.85 2bceA1 PRO 300 HG2 -0.08 0.23 0.04 -0.04 2.03 2.18 2bceA1 PRO 300 HG3 -0.07 0.05 0.04 -0.04 2.03 2.02 2bceA1 PRO 300 HD2 -0.04 0.09 0.16 -0.04 3.68 3.85 2bceA1 PRO 300 HD3 -0.05 0.15 0.21 -0.04 3.65 3.92 2bceA1 VAL 301 H 0.05 0.12 -0.34 -0.55 8.24 7.52 2bceA1 VAL 301 HA 0.25 0.06 0.20 -0.75 4.13 3.89 2bceA1 VAL 301 HB 0.04 -0.01 0.03 -0.04 2.12 2.14 2bceA1 VAL 301 HG13 0.03 -0.00 -0.16 -0.04 0.97 0.79 2bceA1 VAL 301 HG23 0.01 0.01 -0.00 -0.04 0.95 0.92 2bceA1 ASN 302 H 0.04 0.45 -0.49 -0.55 8.53 7.99 2bceA1 ASN 302 HA 0.03 0.14 0.65 -0.75 4.76 4.83 2bceA1 ASN 302 HB2 -0.00 0.08 -0.03 -0.04 2.88 2.90 2bceA1 ASN 302 HB3 -0.01 -0.01 0.13 -0.04 2.79 2.86 2bceA1 ASN 302 HD21 0.00 -0.01 -0.01 -0.04 7.03 6.98 2bceA1 ASN 302 HD22 -0.00 -0.05 0.03 -0.04 7.74 7.68 2bceA1 LEU 303 H 0.06 0.62 -0.30 -0.55 8.37 8.21 2bceA1 LEU 303 HA -0.06 0.17 0.88 -0.75 4.35 4.58 2bceA1 LEU 303 HB2 -0.14 0.07 0.06 -0.04 1.64 1.59 2bceA1 LEU 303 HB3 -0.14 0.18 0.20 -0.04 1.64 1.84 2bceA1 LEU 303 HG -0.05 -0.00 -0.42 -0.04 1.64 1.13 2bceA1 LEU 303 HD13 -0.09 -0.01 -0.16 -0.04 0.93 0.63 2bceA1 LEU 303 HD23 -0.07 0.02 -0.12 -0.04 0.89 0.69 2bceA1 TYR 304 H 0.19 0.21 -0.23 -0.55 8.29 7.91 2bceA1 TYR 304 HA -0.01 0.12 0.36 -0.75 4.56 4.27 2bceA1 TYR 304 HB2 0.03 0.05 0.01 -0.04 3.06 3.10 2bceA1 TYR 304 HB3 0.16 0.09 -0.08 -0.04 2.98 3.10 2bceA1 TYR 304 HD2 0.10 0.08 -0.11 -0.04 7.15 7.18 2bceA1 TYR 304 HE2 0.06 -0.05 -0.20 -0.04 6.85 6.61 2bceA1 ALA 305 H -0.08 0.12 -0.42 -0.55 8.40 7.48 2bceA1 ALA 305 HA -0.03 0.14 0.37 -0.75 4.34 4.07 2bceA1 ALA 305 HB3 -0.08 0.01 0.04 -0.04 1.41 1.34 2bceA1 ASN 306 H -0.09 0.39 -0.30 -0.55 8.53 7.99 2bceA1 ASN 306 HA -0.06 0.00 0.41 -0.75 4.76 4.35 2bceA1 ASN 306 HB2 -0.14 0.19 0.14 -0.04 2.88 3.02 2bceA1 ASN 306 HB3 -0.11 0.07 -0.09 -0.04 2.79 2.62 2bceA1 ASN 306 HD21 -0.10 -0.18 0.04 -0.04 7.03 6.74 2bceA1 ASN 306 HD22 -0.13 0.86 0.14 -0.04 7.74 8.57 2bceA1 ALA 307 H -0.06 0.25 -0.44 -0.55 8.40 7.61 2bceA1 ALA 307 HA -0.02 0.21 0.80 -0.75 4.34 4.57 2bceA1 ALA 307 HB3 -0.09 0.01 -0.06 -0.04 1.41 1.23 2bceA1 ALA 308 H 0.01 0.32 -0.41 -0.55 8.40 7.77 2bceA1 ALA 308 HA 0.00 0.09 0.26 -0.75 4.34 3.94 2bceA1 ALA 308 HB3 0.01 -0.00 0.10 -0.04 1.41 1.48 2bceA1 ASP 309 H 0.03 0.18 -0.36 -0.55 8.40 7.71 2bceA1 ASP 309 HA 0.04 0.04 0.82 -0.75 4.63 4.77 2bceA1 ASP 309 HB2 0.01 0.06 0.04 -0.04 2.71 2.79 2bceA1 ASP 309 HB3 0.02 0.04 0.18 -0.04 2.70 2.90 2bceA1 VAL 310 H 0.13 0.43 -0.34 -0.55 8.24 7.91 2bceA1 VAL 310 HA 0.07 0.42 0.85 -0.75 4.13 4.71 2bceA1 VAL 310 HB 0.07 0.04 0.09 -0.04 2.12 2.27 2bceA1 VAL 310 HG13 0.03 0.01 -0.38 -0.04 0.97 0.59 2bceA1 VAL 310 HG23 0.01 0.00 -0.12 -0.04 0.95 0.81 2bceA1 ASP 311 H 0.08 0.48 0.38 -0.55 8.40 8.79 2bceA1 ASP 311 HA 0.30 0.07 0.64 -0.75 4.63 4.88 2bceA1 ASP 311 HB2 -0.10 -0.05 0.20 -0.04 2.71 2.73 2bceA1 ASP 311 HB3 0.26 -0.01 0.11 -0.04 2.70 3.02 2bceA1 TYR 312 H 0.38 0.64 0.37 -0.55 8.29 9.13 2bceA1 TYR 312 HA 0.06 0.32 1.12 -0.75 4.56 5.32 2bceA1 TYR 312 HB2 -0.55 0.21 -0.30 -0.04 3.06 2.39 2bceA1 TYR 312 HB3 -0.82 -0.04 0.13 -0.04 2.98 2.21 2bceA1 TYR 312 HD2 -0.25 0.15 -0.06 -0.04 7.15 6.96 2bceA1 TYR 312 HE2 0.05 -0.08 -0.19 -0.04 6.85 6.58 2bceA1 ILE 313 H -0.19 0.69 0.42 -0.55 8.25 8.62 2bceA1 ILE 313 HA -0.32 0.25 0.96 -0.75 4.18 4.30 2bceA1 ILE 313 HB -0.70 -0.01 0.18 -0.04 1.89 1.31 2bceA1 ILE 313 HG12 -0.95 -0.01 -0.09 -0.04 1.49 0.39 2bceA1 ILE 313 HG13 -2.03 0.06 -0.26 -0.04 1.21 -1.05 2bceA1 ILE 313 HG23 -0.20 -0.04 -0.29 -0.04 0.93 0.36 2bceA1 ILE 313 HD13 -1.57 -0.01 -0.14 -0.04 0.88 -0.88 2bceA1 ALA 314 H -0.25 0.59 0.34 -0.55 8.40 8.53 2bceA1 ALA 314 HA -0.14 0.27 1.01 -0.75 4.34 4.73 2bceA1 ALA 314 HB3 -0.46 -0.00 0.06 -0.04 1.41 0.97 2bceA1 GLY 315 H -0.06 0.55 0.41 -0.55 8.43 8.78 2bceA1 GLY 315 HA2 -0.45 0.18 0.69 -0.51 4.01 3.91 2bceA1 GLY 315 HA3 -1.96 -0.00 0.46 -0.51 4.01 1.99 2bceA1 THR 316 H -0.38 0.54 0.38 -0.55 8.28 8.27 2bceA1 THR 316 HA 0.02 0.04 1.00 -0.75 4.39 4.70 2bceA1 THR 316 HB 0.05 -0.08 0.13 -0.04 4.32 4.38 2bceA1 THR 316 HG23 0.09 -0.01 -0.36 -0.04 1.22 0.90 2bceA1 ASN 317 H 0.03 0.09 0.21 -0.55 8.53 8.32 2bceA1 ASN 317 HA 0.26 0.27 1.05 -0.75 4.76 5.58 2bceA1 ASN 317 HB2 0.08 -0.12 -0.05 -0.04 2.88 2.74 2bceA1 ASN 317 HB3 0.22 0.14 -0.07 -0.04 2.79 3.04 2bceA1 ASN 317 HD21 -0.06 -0.29 -0.03 -0.04 7.03 6.60 2bceA1 ASN 317 HD22 0.11 0.60 -0.08 -0.04 7.74 8.33 2bceA1 ASP 318 H 0.12 0.78 0.37 -0.55 8.40 9.12 2bceA1 ASP 318 HA 0.06 0.07 0.35 -0.75 4.63 4.35 2bceA1 ASP 318 HB2 0.02 0.13 0.36 -0.04 2.71 3.18 2bceA1 ASP 318 HB3 0.05 -0.36 0.26 -0.04 2.70 2.61 2bceA1 MET 319 H 0.09 0.57 -0.08 -0.55 8.47 8.51 2bceA1 MET 319 HA 0.13 0.20 0.85 -0.75 4.52 4.94 2bceA1 MET 319 HB2 0.05 -0.01 -0.21 -0.04 2.15 1.94 2bceA1 MET 319 HB3 0.13 -0.08 0.09 -0.04 2.03 2.12 2bceA1 MET 319 HG2 0.17 0.10 -0.07 -0.04 2.63 2.79 2bceA1 MET 319 HG3 0.12 -0.04 -0.31 -0.04 2.56 2.28 2bceA1 MET 319 HE3 0.31 0.07 -0.00 -0.04 2.10 2.43 2bceA1 ASP 320 H 0.09 0.58 -0.23 -0.55 8.40 8.30 2bceA1 ASP 320 HA 0.03 -0.03 0.25 -0.75 4.63 4.12 2bceA1 ASP 320 HB2 0.02 0.28 0.21 -0.04 2.71 3.17 2bceA1 ASP 320 HB3 -0.22 0.07 -0.00 -0.04 2.70 2.51 2bceA1 GLY 321 H 0.22 0.16 -0.19 -0.55 8.43 8.07 2bceA1 GLY 321 HA2 0.53 0.12 0.39 -0.51 4.01 4.54 2bceA1 GLY 321 HA3 0.27 0.07 0.10 -0.51 4.01 3.94 2bceA1 HIS 322 H 0.20 0.47 -0.41 -0.55 8.41 8.12 2bceA1 HIS 322 HA 0.03 0.04 0.29 -0.75 4.63 4.24 2bceA1 HIS 322 HB2 0.01 -0.01 0.07 -0.04 3.26 3.30 2bceA1 HIS 322 HB3 -0.09 0.02 0.12 -0.04 3.20 3.22 2bceA1 HIS 322 HD2 -0.05 0.01 -0.07 -0.04 6.97 6.81 2bceA1 HIS 322 HE1 -2.57 0.03 -0.10 -0.04 7.75 5.07 2bceA1 LEU 323 H -0.09 0.11 -0.10 -0.55 8.37 7.74 2bceA1 LEU 323 HA -0.37 0.11 0.35 -0.75 4.35 3.68 2bceA1 LEU 323 HB2 -0.22 -0.05 0.14 -0.04 1.64 1.47 2bceA1 LEU 323 HB3 -0.89 -0.01 0.09 -0.04 1.64 0.79 2bceA1 LEU 323 HG -0.65 0.03 -0.21 -0.04 1.64 0.77 2bceA1 LEU 323 HD13 -0.13 0.02 0.00 -0.04 0.93 0.77 2bceA1 LEU 323 HD23 -0.31 0.01 -0.06 -0.04 0.89 0.49 2bceA1 PHE 324 H -0.22 0.13 -0.32 -0.55 8.34 7.37 2bceA1 PHE 324 HA -0.09 0.14 0.49 -0.75 4.62 4.40 2bceA1 PHE 324 HB2 -0.05 0.06 0.10 -0.04 3.15 3.21 2bceA1 PHE 324 HB3 -0.10 -0.04 -0.08 -0.04 3.06 2.81 2bceA1 PHE 324 HD2 -0.05 0.01 -0.08 -0.04 7.28 7.12 2bceA1 PHE 324 HE2 -0.42 0.01 0.09 -0.04 7.38 7.02 2bceA1 PHE 324 HZ -0.64 -0.00 0.06 -0.04 7.32 6.69 2bceA1 VAL 325 H 0.09 0.65 0.09 -0.55 8.24 8.52 2bceA1 VAL 325 HA 0.05 0.03 0.41 -0.75 4.13 3.86 2bceA1 VAL 325 HB 0.09 -0.01 0.06 -0.04 2.12 2.22 2bceA1 VAL 325 HG13 0.06 0.03 -0.17 -0.04 0.97 0.85 2bceA1 VAL 325 HG23 0.10 -0.00 -0.07 -0.04 0.95 0.93 2bceA1 GLY 326 H -0.19 0.50 -0.42 -0.55 8.43 7.77 2bceA1 GLY 326 HA2 -0.09 0.09 0.25 -0.51 4.01 3.76 2bceA1 GLY 326 HA3 -0.29 0.08 0.18 -0.51 4.01 3.47 2bceA1 MET 327 H -0.06 0.35 -0.55 -0.55 8.47 7.67 2bceA1 MET 327 HA -0.03 0.12 0.64 -0.75 4.52 4.49 2bceA1 MET 327 HB2 0.00 0.09 0.12 -0.04 2.15 2.31 2bceA1 MET 327 HB3 -0.02 0.02 0.03 -0.04 2.03 2.02 2bceA1 MET 327 HG2 -0.07 -0.02 -0.01 -0.04 2.63 2.49 2bceA1 MET 327 HG3 -0.11 0.25 0.10 -0.04 2.56 2.76 2bceA1 MET 327 HE3 0.06 -0.01 -0.04 -0.04 2.10 2.07 2bceA1 ASP 328 H 0.01 0.13 -0.17 -0.55 8.40 7.83 2bceA1 ASP 328 HA 0.04 0.14 0.62 -0.75 4.63 4.67 2bceA1 ASP 328 HB2 0.04 0.03 0.17 -0.04 2.71 2.91 2bceA1 ASP 328 HB3 0.04 0.02 0.04 -0.04 2.70 2.75 2bceA1 VAL 329 H 0.03 0.70 -0.07 -0.55 8.24 8.35 2bceA1 VAL 329 HA 0.05 0.18 0.80 -0.75 4.13 4.41 2bceA1 VAL 329 HB 0.09 0.00 0.14 -0.04 2.12 2.31 2bceA1 VAL 329 HG13 0.10 -0.06 -0.05 -0.04 0.97 0.92 2bceA1 VAL 329 HG23 0.09 0.01 -0.18 -0.04 0.95 0.82 2bceA1 PRO 330 HA 0.01 0.25 0.51 -0.51 4.44 4.70 2bceA1 PRO 330 HB2 0.02 -0.06 -0.00 -0.04 2.28 2.20 2bceA1 PRO 330 HB3 0.01 0.02 0.10 -0.04 2.02 2.12 2bceA1 PRO 330 HG2 0.01 0.03 0.01 -0.04 2.03 2.04 2bceA1 PRO 330 HG3 0.00 0.20 0.01 -0.04 2.03 2.20 2bceA1 PRO 330 HD2 0.03 0.02 0.05 -0.04 3.68 3.74 2bceA1 PRO 330 HD3 0.02 0.28 -0.65 -0.04 3.65 3.26 2bceA1 ALA 331 H 0.05 0.12 -0.44 -0.55 8.40 7.59 2bceA1 ALA 331 HA 0.06 0.02 0.36 -0.75 4.34 4.02 2bceA1 ALA 331 HB3 0.06 0.01 -0.13 -0.04 1.41 1.32 2bceA1 ILE 332 H 0.09 0.46 -0.38 -0.55 8.25 7.87 2bceA1 ILE 332 HA 0.20 -0.01 0.34 -0.75 4.18 3.96 2bceA1 ILE 332 HB 0.08 0.11 0.05 -0.04 1.89 2.09 2bceA1 ILE 332 HG12 0.19 -0.10 0.03 -0.04 1.49 1.57 2bceA1 ILE 332 HG13 0.13 0.02 0.02 -0.04 1.21 1.35 2bceA1 ILE 332 HG23 0.34 -0.03 -0.18 -0.04 0.93 1.02 2bceA1 ILE 332 HD13 0.14 -0.00 -0.12 -0.04 0.88 0.86 2bceA1 ASN 333 H 0.08 0.33 -0.23 -0.55 8.53 8.16 2bceA1 ASN 333 HA 0.09 0.06 0.55 -0.75 4.76 4.71 2bceA1 ASN 333 HB2 0.10 0.11 0.05 -0.04 2.88 3.10 2bceA1 ASN 333 HB3 0.20 0.06 0.05 -0.04 2.79 3.06 2bceA1 ASN 333 HD21 -0.18 -0.05 -0.04 -0.04 7.03 6.71 2bceA1 ASN 333 HD22 0.08 0.06 -0.00 -0.04 7.74 7.84 2bceA1 SER 334 H 0.08 0.18 -0.33 -0.55 8.46 7.84 2bceA1 SER 334 HA 0.04 0.13 0.83 -0.75 4.49 4.73 2bceA1 SER 334 HB2 0.04 0.07 0.05 -0.04 3.95 4.08 2bceA1 SER 334 HB3 0.05 0.05 0.18 -0.04 3.93 4.16 2bceA1 ASN 335 H 0.04 0.19 0.18 -0.55 8.53 8.39 2bceA1 ASN 335 HA 0.08 0.15 0.53 -0.75 4.76 4.76 2bceA1 LYS 336 H 0.03 -0.07 -0.20 -0.55 8.42 7.63 2bceA1 LYS 336 HA 0.02 0.12 0.58 -0.75 4.32 4.29 2bceA1 LYS 336 HB2 0.02 -0.02 0.07 -0.04 1.87 1.90 2bceA1 LYS 336 HB3 0.02 -0.06 0.08 -0.04 1.79 1.79 2bceA1 LYS 336 HG2 0.02 0.00 -0.14 -0.04 1.46 1.30 2bceA1 LYS 336 HG3 0.01 0.01 0.02 -0.04 1.46 1.46 2bceA1 LYS 336 HD2 0.01 0.00 0.00 -0.04 1.69 1.66 2bceA1 LYS 336 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.62 2bceA1 LYS 336 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 2bceA1 LYS 336 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 2bceA1 GLN 337 H 0.04 -0.04 -0.06 -0.55 8.47 7.85 2bceA1 GLN 337 HA 0.03 0.03 0.49 -0.75 4.36 4.16 2bceA1 ASP 338 H 0.03 0.07 0.17 -0.55 8.40 8.12 2bceA1 ASP 338 HA 0.03 0.26 0.88 -0.75 4.63 5.04 2bceA1 ASP 338 HB2 0.02 -0.03 0.06 -0.04 2.71 2.72 2bceA1 ASP 338 HB3 0.02 -0.03 -0.03 -0.04 2.70 2.61 2bceA1 VAL 339 H 0.02 0.24 0.14 -0.55 8.24 8.09 2bceA1 VAL 339 HA 0.08 0.13 0.86 -0.75 4.13 4.44 2bceA1 VAL 339 HB 0.04 -0.01 0.01 -0.04 2.12 2.11 2bceA1 VAL 339 HG13 0.17 0.01 -0.19 -0.04 0.97 0.92 2bceA1 VAL 339 HG23 0.09 0.03 -0.31 -0.04 0.95 0.73 2bceA1 THR 340 H 0.12 0.10 0.14 -0.55 8.28 8.08 2bceA1 THR 340 HA 0.09 0.31 0.82 -0.75 4.39 4.86 2bceA1 THR 340 HB 0.11 0.00 0.17 -0.04 4.32 4.56 2bceA1 THR 340 HG23 0.06 0.06 -0.07 -0.04 1.22 1.23 2bceA1 GLU 341 H 0.21 0.25 0.17 -0.55 8.60 8.68 2bceA1 GLU 341 HA 0.62 0.15 0.41 -0.75 4.29 4.72 2bceA1 GLU 341 HB2 0.26 -0.00 0.07 -0.04 2.09 2.38 2bceA1 GLU 341 HB3 0.55 0.07 0.06 -0.04 1.99 2.63 2bceA1 GLU 341 HG2 0.72 0.05 0.03 -0.04 2.34 3.10 2bceA1 GLU 341 HG3 0.28 -0.04 0.09 -0.04 2.34 2.64 2bceA1 GLU 342 H 0.18 0.04 -0.20 -0.55 8.60 8.07 2bceA1 GLU 342 HA 0.13 0.15 0.45 -0.75 4.29 4.27 2bceA1 GLU 342 HB2 0.10 -0.05 0.10 -0.04 2.09 2.20 2bceA1 GLU 342 HB3 0.10 0.08 -0.05 -0.04 1.99 2.08 2bceA1 GLU 342 HG2 0.03 0.01 0.01 -0.04 2.34 2.34 2bceA1 GLU 342 HG3 0.04 0.05 0.00 -0.04 2.34 2.40 2bceA1 ASP 343 H 0.17 0.01 -0.15 -0.55 8.40 7.88 2bceA1 ASP 343 HA 0.12 0.10 0.34 -0.75 4.63 4.44 2bceA1 ASP 343 HB2 0.19 0.11 0.11 -0.04 2.71 3.09 2bceA1 ASP 343 HB3 0.14 0.09 0.05 -0.04 2.70 2.93 2bceA1 PHE 344 H 0.43 0.29 -0.50 -0.55 8.34 8.01 2bceA1 PHE 344 HA 0.19 0.05 0.39 -0.75 4.62 4.50 2bceA1 PHE 344 HB2 0.40 0.01 0.01 -0.04 3.15 3.53 2bceA1 PHE 344 HB3 0.48 0.10 0.08 -0.04 3.06 3.67 2bceA1 PHE 344 HD2 0.15 0.01 -0.09 -0.04 7.28 7.31 2bceA1 PHE 344 HE2 -0.09 0.02 -0.13 -0.04 7.38 7.14 2bceA1 PHE 344 HZ -0.08 0.02 -0.09 -0.04 7.32 7.13 2bceA1 TYR 345 H 0.39 0.49 -0.07 -0.55 8.29 8.55 2bceA1 TYR 345 HA 0.05 0.03 0.48 -0.75 4.56 4.37 2bceA1 TYR 345 HB2 -0.37 0.03 0.14 -0.04 3.06 2.81 2bceA1 TYR 345 HB3 -0.07 0.04 0.17 -0.04 2.98 3.08 2bceA1 TYR 345 HD2 -0.24 0.01 -0.08 -0.04 7.15 6.80 2bceA1 TYR 345 HE2 -0.05 0.01 -0.14 -0.04 6.85 6.63 2bceA1 LYS 346 H 0.11 0.59 -0.17 -0.55 8.42 8.40 2bceA1 LYS 346 HA -0.06 0.01 0.41 -0.75 4.32 3.93 2bceA1 LEU 347 H -0.06 0.39 -0.24 -0.55 8.37 7.91 2bceA1 LEU 347 HA -0.05 0.05 0.39 -0.75 4.35 3.98 2bceA1 LEU 347 HB2 -0.01 0.05 0.11 -0.04 1.64 1.76 2bceA1 LEU 347 HB3 -0.26 0.14 0.20 -0.04 1.64 1.68 2bceA1 LEU 347 HG -0.13 -0.02 -0.19 -0.04 1.64 1.26 2bceA1 LEU 347 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 2bceA1 LEU 347 HD23 0.08 -0.01 0.01 -0.04 0.89 0.93 2bceA1 VAL 348 H -0.40 0.56 -0.07 -0.55 8.24 7.78 2bceA1 VAL 348 HA -0.19 0.01 0.39 -0.75 4.13 3.58 2bceA1 VAL 348 HB -0.31 -0.05 0.01 -0.04 2.12 1.74 2bceA1 VAL 348 HG13 -0.37 0.15 0.15 -0.04 0.97 0.86 2bceA1 VAL 348 HG23 -0.06 -0.01 -0.15 -0.04 0.95 0.69 2bceA1 SER 349 H -0.35 0.57 -0.22 -0.55 8.46 7.91 2bceA1 SER 349 HA -0.15 -0.01 0.35 -0.75 4.49 3.93 2bceA1 SER 349 HB2 -0.13 -0.07 -0.00 -0.04 3.95 3.70 2bceA1 SER 349 HB3 -0.58 -0.00 0.07 -0.04 3.93 3.37 2bceA1 GLY 350 H -0.08 0.50 -0.21 -0.55 8.43 8.10 2bceA1 GLY 350 HA2 0.13 0.01 0.37 -0.51 4.01 4.01 2bceA1 GLY 350 HA3 0.05 0.13 0.40 -0.51 4.01 4.09 2bceA1 LEU 351 H -0.05 0.36 -0.30 -0.55 8.37 7.83 2bceA1 LEU 351 HA -0.06 0.04 0.52 -0.75 4.35 4.10 2bceA1 LEU 351 HB2 -0.05 0.10 0.09 -0.04 1.64 1.74 2bceA1 LEU 351 HB3 -0.08 -0.07 0.08 -0.04 1.64 1.52 2bceA1 LEU 351 HG -0.06 0.18 0.05 -0.04 1.64 1.76 2bceA1 LEU 351 HD13 -0.09 -0.04 -0.11 -0.04 0.93 0.65 2bceA1 LEU 351 HD23 -0.08 -0.03 -0.01 -0.04 0.89 0.73 2bceA1 THR 352 H 0.01 0.39 -0.43 -0.55 8.28 7.70 2bceA1 THR 352 HA 0.18 0.20 0.96 -0.75 4.39 4.97 2bceA1 THR 352 HB 0.36 -0.15 -0.04 -0.04 4.32 4.45 2bceA1 THR 352 HG23 0.24 0.00 -0.20 -0.04 1.22 1.23 2bceA1 VAL 353 H -0.02 0.32 -0.20 -0.55 8.24 7.79 2bceA1 VAL 353 HA 0.01 0.02 0.35 -0.75 4.13 3.76 2bceA1 VAL 353 HB -0.16 -0.01 0.08 -0.04 2.12 1.99 2bceA1 VAL 353 HG13 -0.09 -0.02 -0.08 -0.04 0.97 0.73 2bceA1 VAL 353 HG23 -0.17 0.07 0.10 -0.04 0.95 0.91 2bceA1 THR 354 H 0.02 0.15 -0.27 -0.55 8.28 7.63 2bceA1 THR 354 HA -0.02 0.12 0.40 -0.75 4.39 4.14 2bceA1 THR 354 HB 0.10 0.03 -0.05 -0.04 4.32 4.36 2bceA1 THR 354 HG23 0.00 0.03 -0.03 -0.04 1.22 1.18 2bceA1 LYS 355 H 0.07 0.52 -0.17 -0.55 8.42 8.28 2bceA1 LYS 355 HA -0.08 0.26 1.04 -0.75 4.32 4.78 2bceA1 LYS 355 HB2 -0.17 -0.03 0.10 -0.04 1.87 1.73 2bceA1 LYS 355 HB3 -0.27 -0.07 0.18 -0.04 1.79 1.59 2bceA1 LYS 355 HG2 -0.25 -0.12 -0.17 -0.04 1.46 0.88 2bceA1 LYS 355 HG3 -1.32 0.07 -0.05 -0.04 1.46 0.11 2bceA1 LYS 355 HD2 -0.25 0.10 -0.41 -0.04 1.69 1.09 2bceA1 LYS 355 HD3 -0.14 -0.03 -0.28 -0.04 1.68 1.18 2bceA1 LYS 355 HE2 -0.09 -0.16 -0.15 -0.04 2.99 2.56 2bceA1 LYS 355 HE3 -0.30 0.13 -0.10 -0.04 2.99 2.68 2bceA1 GLY 356 H 0.01 0.50 -0.18 -0.55 8.43 8.22 2bceA1 GLY 356 HA2 0.02 0.11 0.33 -0.51 4.01 3.96 2bceA1 GLY 356 HA3 0.01 -0.04 0.37 -0.51 4.01 3.85 2bceA1 LEU 357 H 0.03 0.16 0.19 -0.55 8.37 8.20 2bceA1 LEU 357 HA 0.09 0.08 0.39 -0.75 4.35 4.15 2bceA1 LEU 357 HB2 0.04 0.01 0.14 -0.04 1.64 1.78 2bceA1 LEU 357 HB3 0.07 0.02 0.01 -0.04 1.64 1.70 2bceA1 LEU 357 HG 0.05 -0.02 0.10 -0.04 1.64 1.72 2bceA1 LEU 357 HD13 0.03 0.01 0.02 -0.04 0.93 0.96 2bceA1 LEU 357 HD23 0.10 0.01 -0.00 -0.04 0.89 0.96 2bceA1 ARG 358 H 0.02 0.19 0.01 -0.55 8.46 8.13 2bceA1 ARG 358 HA 0.05 0.03 0.49 -0.75 4.34 4.15 2bceA1 GLY 359 H 0.00 0.62 -0.13 -0.55 8.43 8.38 2bceA1 GLY 359 HA2 0.04 0.02 0.36 -0.51 4.01 3.93 2bceA1 GLY 359 HA3 0.04 0.11 0.21 -0.51 4.01 3.87 2bceA1 ALA 360 H 0.09 0.53 -0.33 -0.55 8.40 8.15 2bceA1 ALA 360 HA 0.09 0.04 0.32 -0.75 4.34 4.03 2bceA1 ALA 360 HB3 -0.09 0.02 -0.01 -0.04 1.41 1.29 2bceA1 GLN 361 H 0.14 0.51 -0.24 -0.55 8.47 8.34 2bceA1 GLN 361 HA 0.27 -0.01 0.50 -0.75 4.36 4.37 2bceA1 GLN 361 HB2 0.12 0.10 0.15 -0.04 2.15 2.49 2bceA1 GLN 361 HB3 0.10 0.07 0.21 -0.04 2.02 2.36 2bceA1 GLN 361 HG2 0.09 -0.03 -0.12 -0.04 2.40 2.29 2bceA1 GLN 361 HG3 0.08 -0.04 0.03 -0.04 2.39 2.41 2bceA1 GLN 361 HE21 0.02 -0.00 -0.02 -0.04 6.97 6.92 2bceA1 GLN 361 HE22 0.03 -0.02 -0.04 -0.04 7.69 7.62 2bceA1 ALA 362 H 0.14 0.83 0.07 -0.55 8.40 8.88 2bceA1 ALA 362 HA 0.09 -0.02 0.35 -0.75 4.34 4.01 2bceA1 ALA 362 HB3 0.25 0.02 0.07 -0.04 1.41 1.71 2bceA1 THR 363 H 0.22 0.46 -0.43 -0.55 8.28 7.98 2bceA1 THR 363 HA -0.24 -0.00 0.47 -0.75 4.39 3.86 2bceA1 THR 363 HB 0.15 0.09 0.08 -0.04 4.32 4.59 2bceA1 THR 363 HG23 0.12 -0.03 -0.11 -0.04 1.22 1.16 2bceA1 TYR 364 H 0.23 0.63 -0.06 -0.55 8.29 8.54 2bceA1 TYR 364 HA 0.20 -0.02 0.37 -0.75 4.56 4.36 2bceA1 TYR 364 HB2 0.18 0.03 0.14 -0.04 3.06 3.36 2bceA1 TYR 364 HB3 0.19 0.10 0.17 -0.04 2.98 3.41 2bceA1 TYR 364 HD2 0.19 0.03 -0.20 -0.04 7.15 7.14 2bceA1 TYR 364 HE2 0.21 0.01 -0.01 -0.04 6.85 7.03 2bceA1 GLU 365 H 0.11 0.59 -0.32 -0.55 8.60 8.42 2bceA1 GLU 365 HA -0.08 -0.00 0.41 -0.75 4.29 3.87 2bceA1 GLU 365 HB2 0.05 -0.01 0.05 -0.04 2.09 2.14 2bceA1 GLU 365 HB3 -0.03 0.14 0.14 -0.04 1.99 2.20 2bceA1 GLU 365 HG2 -0.04 -0.01 -0.03 -0.04 2.34 2.22 2bceA1 GLU 365 HG3 -0.12 0.01 -0.25 -0.04 2.34 1.94 2bceA1 VAL 366 H -0.29 0.55 -0.01 -0.55 8.24 7.94 2bceA1 VAL 366 HA -0.33 0.00 0.39 -0.75 4.13 3.43 2bceA1 VAL 366 HB -0.89 0.07 0.18 -0.04 2.12 1.44 2bceA1 VAL 366 HG13 -0.70 -0.03 -0.07 -0.04 0.97 0.14 2bceA1 VAL 366 HG23 -0.77 0.07 0.11 -0.04 0.95 0.32 2bceA1 TYR 367 H 0.02 0.57 -0.15 -0.55 8.29 8.18 2bceA1 TYR 367 HA -0.03 0.05 0.50 -0.75 4.56 4.32 2bceA1 TYR 367 HB2 0.11 0.14 0.05 -0.04 3.06 3.32 2bceA1 TYR 367 HB3 0.00 -0.05 0.03 -0.04 2.98 2.92 2bceA1 TYR 367 HD2 -0.01 0.15 0.07 -0.04 7.15 7.32 2bceA1 TYR 367 HE2 0.08 -0.01 -0.10 -0.04 6.85 6.78 2bceA1 THR 368 H -0.49 0.40 -0.39 -0.55 8.28 7.26 2bceA1 THR 368 HA -2.04 0.11 0.91 -0.75 4.39 2.62 2bceA1 THR 368 HB -1.00 -0.16 0.12 -0.04 4.32 3.25 2bceA1 THR 368 HG23 -2.05 -0.01 -0.01 -0.04 1.22 -0.90 2bceA1 GLU 369 H -0.33 0.38 -0.13 -0.55 8.60 7.97 2bceA1 GLU 369 HA -0.14 -0.02 0.43 -0.75 4.29 3.81 2bceA1 GLU 369 HB2 -0.20 0.22 0.18 -0.04 2.09 2.25 2bceA1 GLU 369 HB3 -0.12 -0.08 0.01 -0.04 1.99 1.76 2bceA1 GLU 369 HG2 -0.12 -0.09 0.04 -0.04 2.34 2.13 2bceA1 GLU 369 HG3 -0.19 0.46 0.05 -0.04 2.34 2.61 2bceA1 PRO 370 HA 0.02 0.11 0.56 -0.51 4.44 4.62 2bceA1 PRO 370 HB2 0.09 0.00 0.05 -0.04 2.28 2.38 2bceA1 PRO 370 HB3 0.03 -0.00 0.07 -0.04 2.02 2.08 2bceA1 PRO 370 HG2 0.06 0.09 -0.14 -0.04 2.03 2.01 2bceA1 PRO 370 HG3 0.05 0.01 0.00 -0.04 2.03 2.05 2bceA1 PRO 370 HD2 -0.23 0.05 -0.36 -0.04 3.68 3.09 2bceA1 PRO 370 HD3 -0.11 0.14 0.05 -0.04 3.65 3.69 2bceA1 TRP 371 H 0.10 0.52 -0.65 -0.55 7.97 7.39 2bceA1 TRP 371 HA -0.09 0.06 0.46 -0.75 4.62 4.30 2bceA1 TRP 371 HB2 -0.10 0.35 0.16 -0.04 3.23 3.60 2bceA1 TRP 371 HB3 -0.09 -0.25 0.11 -0.04 3.23 2.96 2bceA1 TRP 371 HD1 -0.13 -0.03 -0.27 -0.04 7.22 6.74 2bceA1 TRP 371 HE1 -0.25 0.03 -0.00 -0.04 10.20 9.93 2bceA1 TRP 371 HE3 -0.09 -0.04 0.03 -0.04 7.59 7.45 2bceA1 TRP 371 HZ2 -0.73 0.04 0.01 -0.04 7.44 6.72 2bceA1 TRP 371 HZ3 -0.01 -0.09 -0.01 -0.04 7.13 6.97 2bceA1 TRP 371 HH2 -0.24 -0.05 -0.07 -0.04 7.19 6.79 2bceA1 ALA 372 H 0.10 0.34 -0.37 -0.55 8.40 7.92 2bceA1 ALA 372 HA 0.04 0.07 0.28 -0.75 4.34 3.98 2bceA1 ALA 372 HB3 0.02 0.03 -0.05 -0.04 1.41 1.37 2bceA1 GLN 373 H 0.12 0.09 -0.32 -0.55 8.47 7.81 2bceA1 GLN 373 HA 0.13 -0.05 0.22 -0.75 4.36 3.92 2bceA1 GLN 373 HB2 0.04 -0.00 -0.18 -0.04 2.15 1.97 2bceA1 GLN 373 HB3 0.05 0.02 0.19 -0.04 2.02 2.24 2bceA1 GLN 373 HG2 0.07 -0.01 0.04 -0.04 2.40 2.46 2bceA1 GLN 373 HG3 0.08 -0.00 0.04 -0.04 2.39 2.47 2bceA1 GLN 373 HE21 0.02 0.00 -0.01 -0.04 6.97 6.94 2bceA1 GLN 373 HE22 0.03 0.01 -0.01 -0.04 7.69 7.67 2bceA1 ASP 374 H 0.05 0.27 -0.26 -0.55 8.40 7.92 2bceA1 ASP 374 HA -0.01 0.02 0.45 -0.75 4.63 4.35 2bceA1 ASP 374 HB2 0.00 0.14 -0.14 -0.04 2.71 2.68 2bceA1 ASP 374 HB3 -0.01 0.03 0.02 -0.04 2.70 2.70 2bceA1 SER 375 H -0.04 -0.03 0.09 -0.55 8.46 7.93 2bceA1 SER 375 HA -0.22 0.04 0.42 -0.75 4.49 3.97 2bceA1 SER 375 HB2 -0.98 -0.01 0.03 -0.04 3.95 2.95 2bceA1 SER 375 HB3 -0.46 0.02 0.18 -0.04 3.93 3.63 2bceA1 SER 376 H -0.26 0.06 0.22 -0.55 8.46 7.93 2bceA1 SER 376 HA -0.15 0.23 0.64 -0.75 4.49 4.45 2bceA1 SER 376 HB2 -0.12 -0.04 0.21 -0.04 3.95 3.95 2bceA1 SER 376 HB3 -0.12 0.17 0.16 -0.04 3.93 4.09 2bceA1 GLN 377 H -0.12 0.22 0.20 -0.55 8.47 8.22 2bceA1 GLN 377 HA -0.17 0.12 0.49 -0.75 4.36 4.04 2bceA1 GLN 377 HB2 -0.04 -0.01 0.22 -0.04 2.15 2.27 2bceA1 GLN 377 HB3 -0.02 0.13 0.05 -0.04 2.02 2.14 2bceA1 GLN 377 HG2 -0.06 -0.00 0.11 -0.04 2.40 2.41 2bceA1 GLN 377 HG3 -0.02 0.14 0.08 -0.04 2.39 2.55 2bceA1 GLN 377 HE21 -0.04 0.44 0.15 -0.04 6.97 7.48 2bceA1 GLN 377 HE22 -0.06 0.02 0.03 -0.04 7.69 7.64 2bceA1 GLU 378 H -0.14 0.12 -0.01 -0.55 8.60 8.03 2bceA1 GLU 378 HA -0.27 0.13 0.33 -0.75 4.29 3.73 2bceA1 GLU 378 HB2 -0.11 0.06 0.11 -0.04 2.09 2.11 2bceA1 GLU 378 HB3 -0.23 -0.04 0.08 -0.04 1.99 1.76 2bceA1 GLU 378 HG2 -0.63 0.02 -0.28 -0.04 2.34 1.41 2bceA1 GLU 378 HG3 -1.62 -0.00 0.01 -0.04 2.34 0.69 2bceA1 THR 379 H -0.33 0.03 -0.53 -0.55 8.28 6.91 2bceA1 THR 379 HA -0.36 0.08 0.36 -0.75 4.39 3.71 2bceA1 THR 379 HB -0.51 0.17 0.12 -0.04 4.32 4.05 2bceA1 THR 379 HG23 -0.39 0.03 -0.08 -0.04 1.22 0.73 2bceA1 ARG 380 H -0.50 0.47 -0.10 -0.55 8.46 7.77 2bceA1 ARG 380 HA -0.56 0.06 0.44 -0.75 4.34 3.53 2bceA1 ARG 380 HB2 -0.29 0.08 0.13 -0.04 1.90 1.78 2bceA1 ARG 380 HB3 -0.28 -0.05 -0.07 -0.04 1.80 1.36 2bceA1 ARG 380 HG2 -2.12 -0.06 -0.05 -0.04 1.67 -0.60 2bceA1 ARG 380 HG3 -0.89 0.21 -0.03 -0.04 1.67 0.91 2bceA1 ARG 380 HD2 -0.28 -0.00 -0.05 -0.04 3.22 2.84 2bceA1 ARG 380 HD3 -0.26 -0.04 -0.12 -0.04 3.22 2.76 2bceA1 LYS 381 H -0.18 0.65 -0.07 -0.55 8.42 8.27 2bceA1 LYS 381 HA 0.11 -0.00 0.39 -0.75 4.32 4.06 2bceA1 LYS 381 HB2 0.00 0.06 0.10 -0.04 1.87 2.00 2bceA1 LYS 381 HB3 0.35 -0.01 0.05 -0.04 1.79 2.14 2bceA1 LYS 381 HG2 0.13 -0.08 -0.08 -0.04 1.46 1.39 2bceA1 LYS 381 HG3 0.01 0.02 0.03 -0.04 1.46 1.49 2bceA1 LYS 381 HD2 0.15 -0.14 -0.19 -0.04 1.69 1.47 2bceA1 LYS 381 HD3 0.29 0.25 0.04 -0.04 1.68 2.22 2bceA1 LYS 381 HE2 0.10 -0.06 -0.27 -0.04 2.99 2.72 2bceA1 LYS 381 HE3 0.05 -0.23 -0.05 -0.04 2.99 2.72 2bceA1 LYS 382 H -0.44 0.53 -0.24 -0.55 8.42 7.71 2bceA1 LYS 382 HA -0.23 -0.02 0.37 -0.75 4.32 3.68 2bceA1 LYS 382 HB2 -1.03 0.13 0.13 -0.04 1.87 1.06 2bceA1 LYS 382 HB3 -0.35 0.12 0.14 -0.04 1.79 1.66 2bceA1 LYS 382 HG2 -0.10 -0.03 -0.09 -0.04 1.46 1.19 2bceA1 LYS 382 HG3 -0.16 -0.06 0.04 -0.04 1.46 1.24 2bceA1 LYS 382 HD2 -0.22 0.01 -0.03 -0.04 1.69 1.40 2bceA1 LYS 382 HD3 -0.09 -0.01 -0.02 -0.04 1.68 1.52 2bceA1 LYS 382 HE2 -0.34 0.02 -0.03 -0.04 2.99 2.61 2bceA1 LYS 382 HE3 -0.90 0.05 -0.06 -0.04 2.99 2.04 2bceA1 THR 383 H -0.03 0.47 -0.30 -0.55 8.28 7.87 2bceA1 THR 383 HA 0.15 -0.01 0.43 -0.75 4.39 4.22 2bceA1 THR 383 HB 0.24 0.13 0.15 -0.04 4.32 4.80 2bceA1 THR 383 HG23 0.04 -0.00 -0.02 -0.04 1.22 1.20 2bceA1 MET 384 H 0.19 0.47 -0.23 -0.55 8.47 8.35 2bceA1 MET 384 HA 0.49 0.03 0.45 -0.75 4.52 4.74 2bceA1 MET 384 HB2 0.23 0.19 0.14 -0.04 2.15 2.66 2bceA1 MET 384 HB3 0.23 -0.06 0.01 -0.04 2.03 2.16 2bceA1 MET 384 HG2 0.69 -0.05 -0.00 -0.04 2.63 3.22 2bceA1 MET 384 HG3 0.32 0.33 0.03 -0.04 2.56 3.20 2bceA1 MET 384 HE3 0.31 -0.01 -0.18 -0.04 2.10 2.18 2bceA1 VAL 385 H 0.20 0.50 -0.23 -0.55 8.24 8.17 2bceA1 VAL 385 HA 0.19 -0.05 0.26 -0.75 4.13 3.78 2bceA1 VAL 385 HB 0.24 0.26 0.18 -0.04 2.12 2.76 2bceA1 VAL 385 HG13 0.23 -0.05 -0.11 -0.04 0.97 1.00 2bceA1 VAL 385 HG23 0.41 0.07 -0.01 -0.04 0.95 1.38 2bceA1 ASP 386 H 0.16 0.64 -0.06 -0.55 8.40 8.58 2bceA1 ASP 386 HA 0.12 -0.04 0.40 -0.75 4.63 4.36 2bceA1 ASP 386 HB2 0.17 0.15 0.19 -0.04 2.71 3.18 2bceA1 ASP 386 HB3 0.09 -0.05 0.01 -0.04 2.70 2.71 2bceA1 LEU 387 H 0.18 0.58 -0.29 -0.55 8.37 8.29 2bceA1 LEU 387 HA -0.09 0.02 0.46 -0.75 4.35 3.99 2bceA1 LEU 387 HB2 -0.07 0.08 0.13 -0.04 1.64 1.74 2bceA1 LEU 387 HB3 0.06 0.17 0.19 -0.04 1.64 2.02 2bceA1 LEU 387 HG -0.12 -0.04 -0.23 -0.04 1.64 1.22 2bceA1 LEU 387 HD13 -0.42 -0.01 0.01 -0.04 0.93 0.48 2bceA1 LEU 387 HD23 -0.27 0.00 -0.07 -0.04 0.89 0.51 2bceA1 GLU 388 H 0.08 0.49 -0.05 -0.55 8.60 8.57 2bceA1 GLU 388 HA -0.04 0.07 0.52 -0.75 4.29 4.09 2bceA1 GLU 388 HB2 0.12 0.05 0.13 -0.04 2.09 2.35 2bceA1 GLU 388 HB3 0.08 -0.08 0.09 -0.04 1.99 2.04 2bceA1 GLU 388 HG2 -0.01 0.02 -0.01 -0.04 2.34 2.30 2bceA1 GLU 388 HG3 0.06 0.16 0.07 -0.04 2.34 2.59 2bceA1 THR 389 H 0.14 0.65 -0.13 -0.55 8.28 8.39 2bceA1 THR 389 HA 0.35 -0.10 0.45 -0.75 4.39 4.33 2bceA1 THR 389 HB 0.14 0.19 0.22 -0.04 4.32 4.83 2bceA1 THR 389 HG23 0.14 0.03 0.04 -0.04 1.22 1.39 2bceA1 ASP 390 H 0.10 0.70 -0.13 -0.55 8.40 8.52 2bceA1 ASP 390 HA 0.06 -0.11 0.38 -0.75 4.63 4.20 2bceA1 ASP 390 HB2 0.19 0.20 0.26 -0.04 2.71 3.31 2bceA1 ASP 390 HB3 0.14 -0.02 -0.02 -0.04 2.70 2.76 2bceA1 ILE 391 H -0.20 0.59 0.07 -0.55 8.25 8.16 2bceA1 ILE 391 HA -0.62 0.06 0.44 -0.75 4.18 3.30 2bceA1 ILE 391 HB -0.29 -0.05 0.16 -0.04 1.89 1.67 2bceA1 ILE 391 HG12 -1.62 0.00 0.04 -0.04 1.49 -0.12 2bceA1 ILE 391 HG13 -0.59 0.04 0.13 -0.04 1.21 0.76 2bceA1 ILE 391 HG23 -0.37 0.01 -0.12 -0.04 0.93 0.41 2bceA1 ILE 391 HD13 -0.24 0.01 -0.02 -0.04 0.88 0.58 2bceA1 LEU 392 H -0.17 0.44 -0.06 -0.55 8.37 8.04 2bceA1 LEU 392 HA -0.15 0.10 0.61 -0.75 4.35 4.15 2bceA1 LEU 392 HB2 -0.54 0.07 0.11 -0.04 1.64 1.24 2bceA1 LEU 392 HB3 -1.01 -0.07 0.08 -0.04 1.64 0.60 2bceA1 LEU 392 HG -0.20 0.03 0.14 -0.04 1.64 1.58 2bceA1 LEU 392 HD13 -0.42 -0.04 0.01 -0.04 0.93 0.44 2bceA1 LEU 392 HD23 -0.19 0.00 -0.02 -0.04 0.89 0.64 2bceA1 PHE 393 H 0.05 0.36 -0.18 -0.55 8.34 8.02 2bceA1 PHE 393 HA 0.16 0.17 0.99 -0.75 4.62 5.19 2bceA1 PHE 393 HB2 0.10 0.03 0.18 -0.04 3.15 3.42 2bceA1 PHE 393 HB3 0.14 -0.10 -0.01 -0.04 3.06 3.05 2bceA1 PHE 393 HD2 0.22 -0.02 -0.17 -0.04 7.28 7.27 2bceA1 PHE 393 HE2 0.06 0.05 -0.07 -0.04 7.38 7.38 2bceA1 PHE 393 HZ -0.71 -0.02 0.02 -0.04 7.32 6.56 2bceA1 LEU 394 H 0.19 0.60 0.23 -0.55 8.37 8.85 2bceA1 LEU 394 HA 0.07 -0.02 0.33 -0.75 4.35 3.98 2bceA1 LEU 394 HB2 0.08 -0.04 0.01 -0.04 1.64 1.66 2bceA1 LEU 394 HB3 0.07 -0.01 0.10 -0.04 1.64 1.75 2bceA1 LEU 394 HG 0.04 0.05 -0.21 -0.04 1.64 1.48 2bceA1 LEU 394 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.80 2bceA1 LEU 394 HD23 0.03 -0.00 -0.10 -0.04 0.89 0.77 2bceA1 ILE 395 H -0.02 0.67 0.11 -0.55 8.25 8.45 2bceA1 ILE 395 HA 0.03 -0.01 0.34 -0.75 4.18 3.79 2bceA1 ILE 395 HB -0.20 0.18 0.05 -0.04 1.89 1.88 2bceA1 ILE 395 HG12 -0.08 0.05 -0.04 -0.04 1.49 1.38 2bceA1 ILE 395 HG13 -0.20 -0.00 -0.11 -0.04 1.21 0.85 2bceA1 ILE 395 HG23 0.02 -0.01 -0.13 -0.04 0.93 0.77 2bceA1 ILE 395 HD13 0.22 -0.04 -0.14 -0.04 0.88 0.88 2bceA1 PRO 396 HA -0.05 0.09 0.43 -0.51 4.44 4.40 2bceA1 PRO 396 HB2 -0.10 -0.15 -0.34 -0.04 2.28 1.65 2bceA1 PRO 396 HB3 -0.14 0.22 -0.14 -0.04 2.02 1.93 2bceA1 PRO 396 HG2 -0.02 0.06 -0.15 -0.04 2.03 1.88 2bceA1 PRO 396 HG3 -0.15 0.15 -0.13 -0.04 2.03 1.85 2bceA1 PRO 396 HD2 -0.07 -0.02 -0.41 -0.04 3.68 3.14 2bceA1 PRO 396 HD3 -0.16 0.23 0.00 -0.04 3.65 3.68 2bceA1 THR 397 H 0.02 0.53 -0.39 -0.55 8.28 7.89 2bceA1 THR 397 HA 0.02 -0.02 0.36 -0.75 4.39 3.99 2bceA1 THR 397 HB 0.01 0.16 0.08 -0.04 4.32 4.53 2bceA1 THR 397 HG23 -0.07 -0.03 -0.22 -0.04 1.22 0.85 2bceA1 LYS 398 H -0.01 0.62 -0.04 -0.55 8.42 8.43 2bceA1 LYS 398 HA -0.07 0.00 0.33 -0.75 4.32 3.83 2bceA1 LYS 398 HB2 0.03 0.11 0.16 -0.04 1.87 2.13 2bceA1 LYS 398 HB3 0.04 -0.03 -0.01 -0.04 1.79 1.75 2bceA1 LYS 398 HG2 -0.00 -0.05 -0.01 -0.04 1.46 1.35 2bceA1 LYS 398 HG3 -0.00 0.19 0.03 -0.04 1.46 1.64 2bceA1 LYS 398 HD2 0.04 -0.07 -0.14 -0.04 1.69 1.48 2bceA1 LYS 398 HD3 0.08 -0.05 -0.12 -0.04 1.68 1.54 2bceA1 LYS 398 HE2 0.12 -0.01 -0.10 -0.04 2.99 2.95 2bceA1 LYS 398 HE3 0.10 -0.01 -0.05 -0.04 2.99 2.99 2bceA1 ILE 399 H -0.02 0.50 -0.19 -0.55 8.25 8.00 2bceA1 ILE 399 HA -0.02 0.06 0.52 -0.75 4.18 3.99 2bceA1 ILE 399 HB -0.00 -0.01 0.04 -0.04 1.89 1.88 2bceA1 ILE 399 HG12 -0.07 0.02 -0.33 -0.04 1.49 1.07 2bceA1 ILE 399 HG13 -0.07 -0.04 -0.02 -0.04 1.21 1.04 2bceA1 ILE 399 HG23 -0.02 0.09 0.06 -0.04 0.93 1.02 2bceA1 ILE 399 HD13 -0.02 0.01 -0.04 -0.04 0.88 0.78 2bceA1 ALA 400 H -0.03 0.44 -0.27 -0.55 8.40 8.00 2bceA1 ALA 400 HA -0.14 0.04 0.38 -0.75 4.34 3.87 2bceA1 ALA 400 HB3 0.16 0.01 0.09 -0.04 1.41 1.62 2bceA1 VAL 401 H -0.08 0.71 -0.06 -0.55 8.24 8.27 2bceA1 VAL 401 HA -0.05 0.06 0.36 -0.75 4.13 3.75 2bceA1 VAL 401 HB -0.34 0.09 0.12 -0.04 2.12 1.95 2bceA1 VAL 401 HG13 -1.01 -0.01 -0.20 -0.04 0.97 -0.30 2bceA1 VAL 401 HG23 -0.23 0.02 0.04 -0.04 0.95 0.74 2bceA1 ALA 402 H -0.13 0.45 -0.28 -0.55 8.40 7.89 2bceA1 ALA 402 HA 0.14 -0.01 0.36 -0.75 4.34 4.07 2bceA1 ALA 402 HB3 0.04 0.01 0.10 -0.04 1.41 1.52 2bceA1 GLN 403 H -0.13 0.61 -0.21 -0.55 8.47 8.19 2bceA1 GLN 403 HA -0.21 -0.01 0.40 -0.75 4.36 3.77 2bceA1 GLN 403 HB2 -0.36 0.23 0.18 -0.04 2.15 2.15 2bceA1 GLN 403 HB3 -0.98 0.04 0.02 -0.04 2.02 1.06 2bceA1 GLN 403 HG2 -0.49 -0.02 0.02 -0.04 2.40 1.87 2bceA1 GLN 403 HG3 -0.06 -0.02 0.00 -0.04 2.39 2.27 2bceA1 GLN 403 HE21 0.04 -0.04 -0.01 -0.04 6.97 6.91 2bceA1 GLN 403 HE22 0.51 0.01 0.01 -0.04 7.69 8.18 2bceA1 HIS 404 H 0.07 0.58 -0.18 -0.55 8.41 8.33 2bceA1 HIS 404 HA 0.26 0.05 0.39 -0.75 4.63 4.58 2bceA1 HIS 404 HB2 0.39 -0.02 0.06 -0.04 3.26 3.65 2bceA1 HIS 404 HB3 0.19 0.03 0.12 -0.04 3.20 3.50 2bceA1 HIS 404 HD2 0.14 -0.08 -0.07 -0.04 6.97 6.92 2bceA1 HIS 404 HE1 0.18 0.15 -0.03 -0.04 7.75 8.01 2bceA1 LYS 405 H 0.10 0.52 -0.13 -0.55 8.42 8.36 2bceA1 LYS 405 HA 0.01 0.09 0.39 -0.75 4.32 4.06 2bceA1 LYS 405 HB2 0.30 0.01 0.05 -0.04 1.87 2.20 2bceA1 LYS 405 HB3 0.20 0.02 0.13 -0.04 1.79 2.09 2bceA1 LYS 405 HG2 0.12 -0.25 -0.08 -0.04 1.46 1.21 2bceA1 LYS 405 HG3 0.04 -0.00 -0.20 -0.04 1.46 1.26 2bceA1 LYS 405 HD2 0.03 0.08 0.13 -0.04 1.69 1.89 2bceA1 LYS 405 HD3 0.11 0.18 0.11 -0.04 1.68 2.03 2bceA1 LYS 405 HE2 -0.02 0.03 0.09 -0.04 2.99 3.05 2bceA1 LYS 405 HE3 -0.03 -0.21 0.14 -0.04 2.99 2.85 2bceA1 SER 406 H -0.07 0.50 -0.15 -0.55 8.46 8.19 2bceA1 SER 406 HA -0.09 -0.03 0.35 -0.75 4.49 3.97 2bceA1 SER 406 HB2 -0.14 -0.06 0.12 -0.04 3.95 3.83 2bceA1 SER 406 HB3 -0.45 0.08 0.10 -0.04 3.93 3.62 2bceA1 HIS 407 H -0.12 0.35 -0.33 -0.55 8.41 7.77 2bceA1 HIS 407 HA -0.01 0.11 0.87 -0.75 4.63 4.84 2bceA1 HIS 407 HB2 0.04 0.12 -0.03 -0.04 3.26 3.35 2bceA1 HIS 407 HB3 0.03 -0.10 -0.04 -0.04 3.20 3.04 2bceA1 HIS 407 HD2 0.04 0.04 -0.06 -0.04 6.97 6.95 2bceA1 HIS 407 HE1 0.00 -0.06 -0.04 -0.04 7.75 7.60 2bceA1 ALA 408 H -0.09 0.35 -0.13 -0.55 8.40 7.98 2bceA1 ALA 408 HA -0.10 0.00 0.50 -0.75 4.34 3.99 2bceA1 ALA 408 HB3 -0.22 0.02 0.10 -0.04 1.41 1.26 2bceA1 LYS 409 H -0.01 0.59 0.30 -0.55 8.42 8.74 2bceA1 LYS 409 HA 0.00 0.16 0.90 -0.75 4.32 4.62 2bceA1 LYS 409 HB2 0.01 -0.11 0.19 -0.04 1.87 1.91 2bceA1 LYS 409 HB3 0.00 -0.06 0.12 -0.04 1.79 1.81 2bceA1 LYS 409 HG2 0.01 0.12 -0.04 -0.04 1.46 1.51 2bceA1 LYS 409 HG3 0.01 0.04 0.02 -0.04 1.46 1.49 2bceA1 LYS 409 HD2 0.00 -0.03 0.02 -0.04 1.69 1.63 2bceA1 LYS 409 HD3 0.00 -0.05 0.03 -0.04 1.68 1.62 2bceA1 LYS 409 HE2 0.00 0.03 0.03 -0.04 2.99 3.01 2bceA1 LYS 409 HE3 0.00 -0.08 0.02 -0.04 2.99 2.89 2bceA1 SER 410 H 0.01 0.15 0.15 -0.55 8.46 8.22 2bceA1 SER 410 HA 0.01 0.18 0.77 -0.75 4.49 4.70 2bceA1 SER 410 HB2 0.01 0.00 0.22 -0.04 3.95 4.14 2bceA1 SER 410 HB3 0.01 -0.05 0.06 -0.04 3.93 3.90 2bceA1 ALA 411 H 0.01 0.17 -0.40 -0.55 8.40 7.64 2bceA1 ALA 411 HA 0.07 0.18 0.90 -0.75 4.34 4.74 2bceA1 ALA 411 HB3 0.11 0.01 -0.34 -0.04 1.41 1.15 2bceA1 ASN 412 H 0.16 0.12 0.20 -0.55 8.53 8.46 2bceA1 ASN 412 HA 0.01 0.13 0.72 -0.75 4.76 4.86 2bceA1 ASN 412 HB2 0.31 0.06 0.18 -0.04 2.88 3.39 2bceA1 ASN 412 HB3 -0.08 -0.07 0.08 -0.04 2.79 2.68 2bceA1 ASN 412 HD21 0.13 -0.08 -0.02 -0.04 7.03 7.01 2bceA1 ASN 412 HD22 0.35 0.20 0.12 -0.04 7.74 8.37 2bceA1 THR 413 H -0.21 0.22 0.26 -0.55 8.28 8.00 2bceA1 THR 413 HA 0.13 0.35 1.09 -0.75 4.39 5.22 2bceA1 THR 413 HB 0.13 -0.00 0.16 -0.04 4.32 4.56 2bceA1 THR 413 HG23 0.10 0.01 0.01 -0.04 1.22 1.29 2bceA1 TYR 414 H -0.05 0.76 0.52 -0.55 8.29 8.97 2bceA1 TYR 414 HA 0.06 0.01 0.96 -0.75 4.56 4.84 2bceA1 TYR 414 HB2 -0.65 -0.02 0.06 -0.04 3.06 2.41 2bceA1 TYR 414 HB3 -0.76 -0.03 0.04 -0.04 2.98 2.19 2bceA1 TYR 414 HD2 -0.47 0.08 -0.26 -0.04 7.15 6.46 2bceA1 TYR 414 HE2 -0.01 0.20 -0.06 -0.04 6.85 6.94 2bceA1 THR 415 H 0.64 0.33 0.32 -0.55 8.28 9.02 2bceA1 THR 415 HA 0.19 0.32 0.90 -0.75 4.39 5.04 2bceA1 THR 415 HB -0.08 0.01 -0.09 -0.04 4.32 4.12 2bceA1 THR 415 HG23 0.28 -0.01 -0.05 -0.04 1.22 1.41 2bceA1 TYR 416 H -0.07 0.31 0.37 -0.55 8.29 8.35 2bceA1 TYR 416 HA 0.08 0.18 0.90 -0.75 4.56 4.97 2bceA1 TYR 416 HB2 -0.18 0.05 0.05 -0.04 3.06 2.94 2bceA1 TYR 416 HB3 -0.19 0.04 -0.14 -0.04 2.98 2.65 2bceA1 TYR 416 HD2 0.31 0.01 -0.38 -0.04 7.15 7.05 2bceA1 TYR 416 HE2 0.25 0.01 -0.23 -0.04 6.85 6.83 2bceA1 LEU 417 H 0.25 0.70 0.32 -0.55 8.37 9.09 2bceA1 LEU 417 HA 0.03 0.19 0.92 -0.75 4.35 4.74 2bceA1 LEU 417 HB2 -0.14 0.03 -0.14 -0.04 1.64 1.35 2bceA1 LEU 417 HB3 0.24 0.02 0.09 -0.04 1.64 1.94 2bceA1 LEU 417 HG 0.07 -0.06 -0.33 -0.04 1.64 1.28 2bceA1 LEU 417 HD13 -0.01 0.03 -0.21 -0.04 0.93 0.70 2bceA1 LEU 417 HD23 0.04 0.00 -0.08 -0.04 0.89 0.81 2bceA1 PHE 418 H 0.39 0.67 0.34 -0.55 8.34 9.19 2bceA1 PHE 418 HA 0.08 0.19 0.87 -0.75 4.62 5.01 2bceA1 PHE 418 HB2 0.25 0.06 0.03 -0.04 3.15 3.45 2bceA1 PHE 418 HB3 0.20 -0.09 0.12 -0.04 3.06 3.25 2bceA1 PHE 418 HD2 -0.03 -0.02 -0.09 -0.04 7.28 7.10 2bceA1 PHE 418 HE2 -0.12 0.05 -0.18 -0.04 7.38 7.09 2bceA1 PHE 418 HZ -0.09 0.10 -0.16 -0.04 7.32 7.13 2bceA1 SER 419 H -0.40 0.85 0.32 -0.55 8.46 8.67 2bceA1 SER 419 HA -0.14 -0.01 1.07 -0.75 4.49 4.65 2bceA1 SER 419 HB2 -0.06 -0.01 0.15 -0.04 3.95 3.99 2bceA1 SER 419 HB3 -0.03 -0.01 -0.16 -0.04 3.93 3.70 2bceA1 GLN 420 H -1.36 0.09 0.01 -0.55 8.47 6.67 2bceA1 GLN 420 HA -0.30 0.05 0.53 -0.75 4.36 3.88 2bceA1 GLN 420 HB2 -0.68 -0.06 0.08 -0.04 2.15 1.45 2bceA1 GLN 420 HB3 -0.73 -0.05 0.04 -0.04 2.02 1.24 2bceA1 GLN 420 HG2 -0.46 -0.03 -0.08 -0.04 2.40 1.80 2bceA1 GLN 420 HG3 -0.04 0.16 -0.25 -0.04 2.39 2.22 2bceA1 GLN 420 HE21 -0.05 -0.04 -0.05 -0.04 6.97 6.78 2bceA1 GLN 420 HE22 0.01 0.05 -0.10 -0.04 7.69 7.61 2bceA1 PRO 421 HA -0.02 -0.14 0.24 -0.51 4.44 4.00 2bceA1 PRO 421 HB2 -0.02 0.19 -0.01 -0.04 2.28 2.40 2bceA1 PRO 421 HB3 -0.02 0.04 0.14 -0.04 2.02 2.14 2bceA1 PRO 421 HG2 -0.04 -0.02 0.06 -0.04 2.03 1.99 2bceA1 PRO 421 HG3 -0.04 0.03 0.08 -0.04 2.03 2.06 2bceA1 PRO 421 HD2 -0.13 -0.12 0.28 -0.04 3.68 3.68 2bceA1 PRO 421 HD3 -0.09 0.26 0.30 -0.04 3.65 4.08 2bceA1 SER 422 H -0.01 0.52 0.02 -0.55 8.46 8.45 2bceA1 SER 422 HA 0.08 -0.06 0.42 -0.75 4.49 4.18 2bceA1 SER 422 HB2 0.02 -0.01 0.20 -0.04 3.95 4.12 2bceA1 SER 422 HB3 -0.02 0.10 0.04 -0.04 3.93 4.01 2bceA1 ARG 423 H 0.04 0.07 0.16 -0.55 8.46 8.17 2bceA1 ARG 423 HA -0.02 0.24 0.67 -0.75 4.34 4.48 2bceA1 ARG 423 HB2 0.03 0.02 0.04 -0.04 1.90 1.95 2bceA1 ARG 423 HB3 -0.01 -0.03 0.07 -0.04 1.80 1.78 2bceA1 ARG 423 HG2 -0.04 0.00 0.05 -0.04 1.67 1.64 2bceA1 ARG 423 HG3 -0.06 -0.00 0.13 -0.04 1.67 1.70 2bceA1 ARG 423 HD2 -0.03 0.07 0.07 -0.04 3.22 3.28 2bceA1 ARG 423 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 2bceA1 MET 424 H -0.02 -0.04 -0.23 -0.55 8.47 7.63 2bceA1 MET 424 HA -0.14 0.12 0.45 -0.75 4.52 4.20 2bceA1 MET 424 HB2 -0.02 0.01 0.08 -0.04 2.15 2.17 2bceA1 MET 424 HB3 -0.53 -0.08 -0.01 -0.04 2.03 1.37 2bceA1 MET 424 HG2 -0.01 -0.09 0.04 -0.04 2.63 2.54 2bceA1 MET 424 HG3 -0.00 -0.00 0.01 -0.04 2.56 2.52 2bceA1 MET 424 HE3 -0.26 0.00 -0.00 -0.04 2.10 1.79 2bceA1 PRO 425 HA -0.10 0.14 0.41 -0.51 4.44 4.39 2bceA1 PRO 425 HB2 -0.11 -0.03 0.05 -0.04 2.28 2.15 2bceA1 PRO 425 HB3 -0.08 0.03 0.09 -0.04 2.02 2.01 2bceA1 PRO 425 HG2 -0.10 0.00 0.11 -0.04 2.03 2.00 2bceA1 PRO 425 HG3 -0.09 0.13 0.12 -0.04 2.03 2.15 2bceA1 PRO 425 HD2 -0.16 -0.01 0.23 -0.04 3.68 3.70 2bceA1 PRO 425 HD3 -0.12 0.23 0.34 -0.04 3.65 4.06 2bceA1 ILE 426 H -0.26 0.02 -0.12 -0.55 8.25 7.33 2bceA1 ILE 426 HA -0.12 0.08 0.37 -0.75 4.18 3.76 2bceA1 ILE 426 HB -0.17 0.02 0.01 -0.04 1.89 1.71 2bceA1 ILE 426 HG12 -0.57 -0.08 0.01 -0.04 1.49 0.81 2bceA1 ILE 426 HG13 -1.23 0.04 -0.13 -0.04 1.21 -0.16 2bceA1 ILE 426 HG23 -0.15 -0.01 0.02 -0.04 0.93 0.75 2bceA1 ILE 426 HD13 -0.38 0.00 -0.04 -0.04 0.88 0.42 2bceA1 TYR 427 H -0.32 0.00 -0.40 -0.55 8.29 7.03 2bceA1 TYR 427 HA -0.11 0.12 0.56 -0.75 4.56 4.37 2bceA1 TYR 427 HB2 -0.21 0.08 -0.02 -0.04 3.06 2.88 2bceA1 TYR 427 HB3 -0.35 -0.01 0.05 -0.04 2.98 2.62 2bceA1 TYR 427 HD2 -0.05 0.06 -0.11 -0.04 7.15 7.02 2bceA1 TYR 427 HE2 0.02 0.01 -0.06 -0.04 6.85 6.77 2bceA1 PRO 428 HA -0.20 0.10 0.47 -0.51 4.44 4.30 2bceA1 PRO 428 HB2 -1.40 -0.17 -0.00 -0.04 2.28 0.66 2bceA1 PRO 428 HB3 -0.23 0.14 0.09 -0.04 2.02 1.98 2bceA1 PRO 428 HG2 -1.69 -0.11 -0.00 -0.04 2.03 0.19 2bceA1 PRO 428 HG3 -0.97 0.14 0.01 -0.04 2.03 1.17 2bceA1 PRO 428 HD2 -0.25 -0.02 0.18 -0.04 3.68 3.54 2bceA1 PRO 428 HD3 -0.11 0.26 0.22 -0.04 3.65 3.98 2bceA1 LYS 429 H -0.13 0.13 0.16 -0.55 8.42 8.02 2bceA1 LYS 429 HA -0.10 0.20 0.37 -0.75 4.32 4.03 2bceA1 TRP 430 H -0.35 0.01 -0.34 -0.55 7.97 6.74 2bceA1 TRP 430 HA -0.01 0.17 0.55 -0.75 4.62 4.57 2bceA1 TRP 430 HB2 -0.01 -0.01 0.08 -0.04 3.23 3.25 2bceA1 TRP 430 HB3 -0.01 -0.02 0.02 -0.04 3.23 3.18 2bceA1 TRP 430 HD1 -0.01 -0.02 0.00 -0.04 7.22 7.15 2bceA1 TRP 430 HE1 0.00 0.05 -0.00 -0.04 10.20 10.21 2bceA1 TRP 430 HE3 -0.02 -0.01 -0.34 -0.04 7.59 7.17 2bceA1 TRP 430 HZ2 0.03 0.15 -0.04 -0.04 7.44 7.54 2bceA1 TRP 430 HZ3 0.00 -0.08 -0.09 -0.04 7.13 6.92 2bceA1 TRP 430 HH2 0.08 0.00 -0.22 -0.04 7.19 7.00 2bceA1 MET 431 H -0.44 0.50 -0.49 -0.55 8.47 7.50 2bceA1 MET 431 HA -0.30 -0.12 0.39 -0.75 4.52 3.74 2bceA1 MET 431 HB2 -0.36 0.51 0.06 -0.04 2.15 2.31 2bceA1 MET 431 HB3 -0.22 -0.04 -0.07 -0.04 2.03 1.67 2bceA1 MET 431 HG2 -0.92 -0.00 -0.02 -0.04 2.63 1.65 2bceA1 MET 431 HG3 -0.47 -0.05 -0.04 -0.04 2.56 1.96 2bceA1 MET 431 HE3 -0.41 -0.00 -0.14 -0.04 2.10 1.50 2bceA1 GLY 432 H 0.01 0.01 0.06 -0.55 8.43 7.96 2bceA1 GLY 432 HA2 0.00 0.26 0.69 -0.51 4.01 4.45 2bceA1 GLY 432 HA3 0.04 -0.04 0.34 -0.51 4.01 3.83 2bceA1 ALA 433 H 0.03 0.08 0.04 -0.55 8.40 8.00 2bceA1 ALA 433 HA 0.12 0.23 0.59 -0.75 4.34 4.52 2bceA1 ALA 433 HB3 0.18 -0.03 -0.03 -0.04 1.41 1.49 2bceA1 ASP 434 H 0.08 0.20 0.11 -0.55 8.40 8.25 2bceA1 ASP 434 HA 0.06 0.30 0.37 -0.75 4.63 4.61 2bceA1 ASP 434 HB2 -0.01 0.06 0.07 -0.04 2.71 2.78 2bceA1 ASP 434 HB3 0.08 0.09 0.01 -0.04 2.70 2.83 2bceA1 HIS 435 H 0.09 0.11 0.20 -0.55 8.41 8.27 2bceA1 HIS 435 HA -0.10 -0.04 0.52 -0.75 4.63 4.25 2bceA1 HIS 435 HB2 -0.10 0.33 0.33 -0.04 3.26 3.79 2bceA1 HIS 435 HB3 -0.17 -0.01 0.16 -0.04 3.20 3.13 2bceA1 HIS 435 HD2 -0.01 0.03 -0.07 -0.04 6.97 6.87 2bceA1 HIS 435 HE1 0.08 0.22 0.22 -0.04 7.75 8.23 2bceA1 ALA 436 H -0.38 0.11 0.20 -0.55 8.40 7.79 2bceA1 ALA 436 HA -0.19 -0.01 0.35 -0.75 4.34 3.73 2bceA1 ALA 436 HB3 -0.10 0.10 -0.03 -0.04 1.41 1.34 2bceA1 ASP 437 H 0.00 0.49 -0.60 -0.55 8.40 7.74 2bceA1 ASP 437 HA 0.04 0.10 0.29 -0.75 4.63 4.31 2bceA1 ASP 437 HB2 0.20 0.19 0.01 -0.04 2.71 3.07 2bceA1 ASP 437 HB3 0.39 0.06 -0.07 -0.04 2.70 3.03 2bceA1 ASP 438 H -0.25 0.02 -0.42 -0.55 8.40 7.20 2bceA1 ASP 438 HA -0.85 0.10 0.32 -0.75 4.63 3.45 2bceA1 ASP 438 HB2 -0.59 0.08 -0.08 -0.04 2.71 2.07 2bceA1 ASP 438 HB3 -1.16 -0.01 -0.03 -0.04 2.70 1.46 2bceA1 LEU 439 H -0.16 0.39 -0.35 -0.55 8.37 7.71 2bceA1 LEU 439 HA -0.14 0.04 0.31 -0.75 4.35 3.81 2bceA1 LEU 439 HB2 -0.15 0.15 0.09 -0.04 1.64 1.68 2bceA1 LEU 439 HB3 -0.32 0.06 -0.07 -0.04 1.64 1.27 2bceA1 LEU 439 HG -0.09 -0.10 0.10 -0.04 1.64 1.51 2bceA1 LEU 439 HD13 -0.27 0.02 0.03 -0.04 0.93 0.67 2bceA1 LEU 439 HD23 0.09 -0.01 -0.05 -0.04 0.89 0.88 2bceA1 GLN 440 H -0.21 0.26 -0.19 -0.55 8.47 7.79 2bceA1 GLN 440 HA -0.26 0.11 0.34 -0.75 4.36 3.79 2bceA1 GLN 440 HB2 -0.20 0.00 -0.01 -0.04 2.15 1.91 2bceA1 GLN 440 HB3 -0.08 0.04 0.04 -0.04 2.02 1.97 2bceA1 GLN 440 HG2 -0.57 0.09 -0.01 -0.04 2.40 1.88 2bceA1 GLN 440 HG3 -1.24 -0.03 -0.23 -0.04 2.39 0.86 2bceA1 GLN 440 HE21 0.04 -0.10 0.02 -0.04 6.97 6.89 2bceA1 GLN 440 HE22 -0.02 0.44 0.14 -0.04 7.69 8.20 2bceA1 TYR 441 H -0.29 0.24 -0.49 -0.55 8.29 7.19 2bceA1 TYR 441 HA -0.22 0.06 0.59 -0.75 4.56 4.23 2bceA1 TYR 441 HB2 -0.24 0.11 0.05 -0.04 3.06 2.94 2bceA1 TYR 441 HB3 -0.13 0.01 -0.19 -0.04 2.98 2.63 2bceA1 TYR 441 HD2 -0.11 0.02 -0.01 -0.04 7.15 7.01 2bceA1 TYR 441 HE2 0.10 -0.04 -0.04 -0.04 6.85 6.84 2bceA1 VAL 442 H -0.21 0.56 0.06 -0.55 8.24 8.10 2bceA1 VAL 442 HA -0.45 0.06 0.30 -0.75 4.13 3.28 2bceA1 VAL 442 HB -0.16 0.01 0.03 -0.04 2.12 1.96 2bceA1 VAL 442 HG13 -0.34 0.01 -0.20 -0.04 0.97 0.40 2bceA1 VAL 442 HG23 -0.67 0.01 -0.11 -0.04 0.95 0.15 2bceA1 PHE 443 H -0.08 0.50 -0.32 -0.55 8.34 7.88 2bceA1 PHE 443 HA -0.35 0.16 0.59 -0.75 4.62 4.27 2bceA1 PHE 443 HB2 -0.46 0.08 0.02 -0.04 3.15 2.75 2bceA1 PHE 443 HB3 -0.45 0.01 0.10 -0.04 3.06 2.67 2bceA1 PHE 443 HD2 -0.57 0.08 -0.06 -0.04 7.28 6.69 2bceA1 PHE 443 HE2 -1.59 -0.07 -0.34 -0.04 7.38 5.34 2bceA1 PHE 443 HZ -2.78 0.01 -0.16 -0.04 7.32 4.35 2bceA1 GLY 444 H -0.17 0.39 -0.72 -0.55 8.43 7.40 2bceA1 GLY 444 HA2 -0.02 0.04 0.26 -0.51 4.01 3.79 2bceA1 GLY 444 HA3 -0.01 0.02 0.29 -0.51 4.01 3.80 2bceA1 LYS 445 H -0.27 0.63 -0.06 -0.55 8.42 8.17 2bceA1 LYS 445 HA -0.15 0.02 0.44 -0.75 4.32 3.88 2bceA1 LYS 445 HB2 -0.28 0.01 0.02 -0.04 1.87 1.58 2bceA1 LYS 445 HB3 0.06 -0.02 0.01 -0.04 1.79 1.80 2bceA1 LYS 445 HG2 -0.33 0.03 -0.01 -0.04 1.46 1.12 2bceA1 LYS 445 HG3 -0.39 -0.06 -0.02 -0.04 1.46 0.94 2bceA1 LYS 445 HD2 -0.48 -0.03 -0.01 -0.04 1.69 1.12 2bceA1 LYS 445 HD3 -0.28 0.02 -0.12 -0.04 1.68 1.26 2bceA1 LYS 445 HE2 -0.46 -0.01 -0.05 -0.04 2.99 2.43 2bceA1 LYS 445 HE3 -1.57 -0.09 -0.09 -0.04 2.99 1.20 2bceA1 PRO 446 HA -0.79 0.14 0.33 -0.51 4.44 3.61 2bceA1 PRO 446 HB2 -0.94 0.04 -0.21 -0.04 2.28 1.13 2bceA1 PRO 446 HB3 -0.58 -0.06 -0.18 -0.04 2.02 1.16 2bceA1 PRO 446 HG2 -0.39 0.08 -0.18 -0.04 2.03 1.50 2bceA1 PRO 446 HG3 -1.49 0.01 -0.15 -0.04 2.03 0.36 2bceA1 PRO 446 HD2 -0.44 0.04 -0.08 -0.04 3.68 3.16 2bceA1 PRO 446 HD3 -0.69 0.24 -0.02 -0.04 3.65 3.13 2bceA1 PHE 447 H -0.20 0.27 -0.61 -0.55 8.34 7.24 2bceA1 PHE 447 HA -0.04 0.13 0.69 -0.75 4.62 4.64 2bceA1 PHE 447 HB2 -0.10 0.13 0.07 -0.04 3.15 3.22 2bceA1 PHE 447 HB3 -0.06 0.01 -0.04 -0.04 3.06 2.93 2bceA1 PHE 447 HD2 -0.08 0.03 -0.05 -0.04 7.28 7.14 2bceA1 PHE 447 HE2 -0.06 -0.03 -0.11 -0.04 7.38 7.14 2bceA1 PHE 447 HZ -0.05 0.08 0.01 -0.04 7.32 7.32 2bceA1 ALA 448 H 0.03 0.41 0.12 -0.55 8.40 8.41 2bceA1 ALA 448 HA 0.04 0.05 0.44 -0.75 4.34 4.11 2bceA1 ALA 448 HB3 -0.02 -0.02 0.08 -0.04 1.41 1.41 2bceA1 THR 449 H 0.04 0.49 -0.18 -0.55 8.28 8.09 2bceA1 THR 449 HA 0.07 0.14 0.73 -0.75 4.39 4.58 2bceA1 THR 449 HB 0.11 -0.09 0.07 -0.04 4.32 4.37 2bceA1 THR 449 HG23 0.11 -0.01 -0.13 -0.04 1.22 1.15 2bceA1 PRO 450 HA 0.09 0.23 0.44 -0.51 4.44 4.69 2bceA1 PRO 450 HB2 0.05 -0.04 -0.04 -0.04 2.28 2.21 2bceA1 PRO 450 HB3 0.05 0.14 0.08 -0.04 2.02 2.26 2bceA1 PRO 450 HG2 0.05 -0.18 0.09 -0.04 2.03 1.94 2bceA1 PRO 450 HG3 0.05 0.08 0.03 -0.04 2.03 2.15 2bceA1 PRO 450 HD2 0.06 0.12 0.02 -0.04 3.68 3.84 2bceA1 PRO 450 HD3 0.07 0.50 -0.49 -0.04 3.65 3.68 2bceA1 LEU 451 H 0.04 0.15 -0.06 -0.55 8.37 7.96 2bceA1 LEU 451 HA 0.01 0.07 0.36 -0.75 4.35 4.03 2bceA1 GLY 452 H 0.01 0.19 -0.56 -0.55 8.43 7.53 2bceA1 GLY 452 HA2 -0.14 0.10 0.64 -0.51 4.01 4.09 2bceA1 GLY 452 HA3 -0.25 -0.03 0.26 -0.51 4.01 3.49 2bceA1 TYR 453 H 0.06 0.80 -0.09 -0.55 8.29 8.51 2bceA1 TYR 453 HA -0.04 0.12 1.02 -0.75 4.56 4.91 2bceA1 TYR 453 HB2 -0.09 0.20 0.11 -0.04 3.06 3.24 2bceA1 TYR 453 HB3 -0.07 -0.12 0.09 -0.04 2.98 2.84 2bceA1 TYR 453 HD2 -0.05 0.12 -0.02 -0.04 7.15 7.15 2bceA1 TYR 453 HE2 -0.12 0.00 -0.16 -0.04 6.85 6.53 2bceA1 ARG 454 H 0.14 0.04 0.18 -0.55 8.46 8.27 2bceA1 ARG 454 HA 0.03 0.28 0.80 -0.75 4.34 4.70 2bceA1 ARG 454 HB2 0.03 0.09 0.09 -0.04 1.90 2.07 2bceA1 ARG 454 HB3 0.03 -0.19 0.03 -0.04 1.80 1.63 2bceA1 ARG 454 HG2 0.01 0.00 0.16 -0.04 1.67 1.80 2bceA1 ARG 454 HG3 0.00 0.11 0.03 -0.04 1.67 1.77 2bceA1 ARG 454 HD2 -0.00 0.07 0.05 -0.04 3.22 3.30 2bceA1 ARG 454 HD3 0.00 0.04 0.03 -0.04 3.22 3.26 2bceA1 ALA 455 H 0.01 0.21 0.17 -0.55 8.40 8.24 2bceA1 ALA 455 HA -0.01 0.15 0.37 -0.75 4.34 4.09 2bceA1 ALA 455 HB3 0.00 0.04 0.11 -0.04 1.41 1.52 2bceA1 GLN 456 H 0.00 0.11 -0.12 -0.55 8.47 7.92 2bceA1 GLN 456 HA -0.02 0.14 0.44 -0.75 4.36 4.17 2bceA1 GLN 456 HB2 -0.04 -0.01 0.08 -0.04 2.15 2.14 2bceA1 GLN 456 HB3 -0.02 0.06 0.10 -0.04 2.02 2.12 2bceA1 GLN 456 HG2 0.01 -0.07 0.02 -0.04 2.40 2.31 2bceA1 GLN 456 HG3 0.02 0.03 -0.14 -0.04 2.39 2.26 2bceA1 GLN 456 HE21 -0.01 0.06 -0.00 -0.04 6.97 6.98 2bceA1 GLN 456 HE22 -0.00 -0.03 0.01 -0.04 7.69 7.62 2bceA1 ASP 457 H 0.03 0.26 -0.35 -0.55 8.40 7.80 2bceA1 ASP 457 HA 0.12 0.03 0.46 -0.75 4.63 4.49 2bceA1 ASP 457 HB2 0.10 0.23 0.15 -0.04 2.71 3.15 2bceA1 ASP 457 HB3 0.14 0.02 0.01 -0.04 2.70 2.83 2bceA1 ARG 458 H -0.10 0.36 -0.14 -0.55 8.46 8.03 2bceA1 ARG 458 HA -0.66 0.01 0.31 -0.75 4.34 3.25 2bceA1 ARG 458 HB2 -0.10 0.12 0.14 -0.04 1.90 2.02 2bceA1 ARG 458 HB3 -0.10 0.01 -0.02 -0.04 1.80 1.64 2bceA1 ARG 458 HG2 -1.06 -0.03 -0.23 -0.04 1.67 0.30 2bceA1 ARG 458 HG3 -0.32 -0.01 -0.08 -0.04 1.67 1.23 2bceA1 ARG 458 HD2 0.04 -0.03 -0.05 -0.04 3.22 3.13 2bceA1 ARG 458 HD3 -0.06 0.12 -0.06 -0.04 3.22 3.17 2bceA1 THR 459 H -0.05 0.29 -0.34 -0.55 8.28 7.63 2bceA1 THR 459 HA 0.02 0.07 0.34 -0.75 4.39 4.06 2bceA1 THR 459 HB -0.04 0.10 0.19 -0.04 4.32 4.53 2bceA1 THR 459 HG23 -0.02 0.01 -0.04 -0.04 1.22 1.14 2bceA1 VAL 460 H -0.10 0.44 -0.14 -0.55 8.24 7.89 2bceA1 VAL 460 HA -0.10 0.07 0.36 -0.75 4.13 3.71 2bceA1 VAL 460 HB -0.52 0.09 0.09 -0.04 2.12 1.73 2bceA1 VAL 460 HG13 -0.33 -0.03 -0.21 -0.04 0.97 0.36 2bceA1 VAL 460 HG23 -0.27 0.08 -0.17 -0.04 0.95 0.55 2bceA1 SER 461 H 0.00 0.66 -0.11 -0.55 8.46 8.47 2bceA1 SER 461 HA 0.05 -0.02 0.38 -0.75 4.49 4.15 2bceA1 SER 461 HB2 -0.01 -0.05 0.12 -0.04 3.95 3.98 2bceA1 SER 461 HB3 -0.19 0.07 0.14 -0.04 3.93 3.91 2bceA1 LYS 462 H 0.15 0.68 -0.15 -0.55 8.42 8.55 2bceA1 LYS 462 HA 0.11 0.02 0.30 -0.75 4.32 4.00 2bceA1 LYS 462 HB2 0.36 0.02 0.11 -0.04 1.87 2.32 2bceA1 LYS 462 HB3 0.10 0.08 0.17 -0.04 1.79 2.10 2bceA1 LYS 462 HG2 -0.02 0.02 -0.19 -0.04 1.46 1.23 2bceA1 LYS 462 HG3 -0.04 -0.00 0.01 -0.04 1.46 1.39 2bceA1 LYS 462 HD2 0.06 -0.03 -0.03 -0.04 1.69 1.65 2bceA1 LYS 462 HD3 0.04 -0.03 -0.03 -0.04 1.68 1.62 2bceA1 LYS 462 HE2 -0.04 0.02 -0.06 -0.04 2.99 2.87 2bceA1 LYS 462 HE3 -0.06 0.03 -0.03 -0.04 2.99 2.89 2bceA1 ALA 463 H 0.01 0.48 -0.22 -0.55 8.40 8.12 2bceA1 ALA 463 HA -0.11 0.06 0.41 -0.75 4.34 3.95 2bceA1 ALA 463 HB3 0.05 -0.00 0.11 -0.04 1.41 1.53 2bceA1 MET 464 H -0.01 0.68 -0.11 -0.55 8.47 8.48 2bceA1 MET 464 HA 0.10 -0.03 0.41 -0.75 4.52 4.25 2bceA1 MET 464 HB2 -0.22 0.13 -0.05 -0.04 2.15 1.96 2bceA1 MET 464 HB3 -0.71 -0.09 -0.12 -0.04 2.03 1.07 2bceA1 MET 464 HG2 -0.12 -0.07 -0.07 -0.04 2.63 2.33 2bceA1 MET 464 HG3 -0.07 0.34 -0.05 -0.04 2.56 2.73 2bceA1 MET 464 HE3 -0.70 -0.01 -0.10 -0.04 2.10 1.24 2bceA1 ILE 465 H -0.07 0.80 -0.02 -0.55 8.25 8.41 2bceA1 ILE 465 HA -0.10 -0.01 0.39 -0.75 4.18 3.70 2bceA1 ILE 465 HB -0.05 0.08 0.06 -0.04 1.89 1.94 2bceA1 ILE 465 HG12 -0.22 0.12 0.03 -0.04 1.49 1.38 2bceA1 ILE 465 HG13 -0.14 0.07 0.08 -0.04 1.21 1.17 2bceA1 ILE 465 HG23 -0.10 -0.00 -0.15 -0.04 0.93 0.64 2bceA1 ILE 465 HD13 -0.07 -0.06 -0.23 -0.04 0.88 0.48 2bceA1 ALA 466 H -0.02 0.50 -0.33 -0.55 8.40 8.01 2bceA1 ALA 466 HA -0.00 0.00 0.23 -0.75 4.34 3.81 2bceA1 ALA 466 HB3 -0.14 0.04 0.08 -0.04 1.41 1.34 2bceA1 TYR 467 H 0.13 0.60 0.00 -0.55 8.29 8.47 2bceA1 TYR 467 HA 0.19 0.29 0.45 -0.75 4.56 4.73 2bceA1 TYR 467 HB2 0.64 0.02 0.12 -0.04 3.06 3.80 2bceA1 TYR 467 HB3 0.63 -0.11 -0.09 -0.04 2.98 3.37 2bceA1 TYR 467 HD2 0.26 0.03 -0.16 -0.04 7.15 7.24 2bceA1 TYR 467 HE2 0.15 -0.04 -0.08 -0.04 6.85 6.84 2bceA1 TRP 468 H 0.71 0.70 -0.16 -0.55 7.97 8.67 2bceA1 TRP 468 HA 0.03 -0.05 0.37 -0.75 4.62 4.23 2bceA1 TRP 468 HB2 -0.06 0.23 0.12 -0.04 3.23 3.48 2bceA1 TRP 468 HB3 -0.20 0.01 -0.12 -0.04 3.23 2.88 2bceA1 TRP 468 HD1 -0.23 0.03 -0.13 -0.04 7.22 6.85 2bceA1 TRP 468 HE1 0.30 -0.08 -0.15 -0.04 10.20 10.22 2bceA1 TRP 468 HE3 0.19 0.04 -0.07 -0.04 7.59 7.71 2bceA1 TRP 468 HZ2 -0.03 -0.09 -0.18 -0.04 7.44 7.10 2bceA1 TRP 468 HZ3 0.08 -0.02 -0.13 -0.04 7.13 7.03 2bceA1 TRP 468 HH2 -1.10 -0.10 -0.16 -0.04 7.19 5.79 2bceA1 THR 469 H 0.16 0.80 -0.04 -0.55 8.28 8.65 2bceA1 THR 469 HA -0.00 0.00 0.36 -0.75 4.39 4.00 2bceA1 THR 469 HB -0.02 0.10 0.01 -0.04 4.32 4.38 2bceA1 THR 469 HG23 -0.06 -0.01 -0.02 -0.04 1.22 1.09 2bceA1 ASN 470 H 0.10 0.58 -0.25 -0.55 8.53 8.42 2bceA1 ASN 470 HA 0.03 -0.11 0.45 -0.75 4.76 4.37 2bceA1 ASN 470 HB2 0.10 0.11 0.14 -0.04 2.88 3.19 2bceA1 ASN 470 HB3 0.04 0.14 -0.23 -0.04 2.79 2.71 2bceA1 ASN 470 HD21 -0.02 0.37 -0.34 -0.04 7.03 6.99 2bceA1 ASN 470 HD22 0.03 0.19 -0.45 -0.04 7.74 7.47 2bceA1 PHE 471 H 0.14 0.61 -0.19 -0.55 8.34 8.34 2bceA1 PHE 471 HA -0.16 -0.22 -0.02 -0.75 4.62 3.47 2bceA1 PHE 471 HB2 -0.36 -0.02 -0.04 -0.04 3.15 2.69 2bceA1 PHE 471 HB3 -0.26 0.20 0.04 -0.04 3.06 3.00 2bceA1 PHE 471 HD2 -0.32 -0.01 -0.37 -0.04 7.28 6.54 2bceA1 PHE 471 HE2 0.01 0.04 -0.25 -0.04 7.38 7.14 2bceA1 PHE 471 HZ 0.03 0.01 -0.73 -0.04 7.32 6.59 2bceA1 ALA 472 H 0.02 0.47 -0.35 -0.55 8.40 8.00 2bceA1 ALA 472 HA -0.19 -0.04 0.28 -0.75 4.34 3.65 2bceA1 ALA 472 HB3 -0.05 0.03 -0.02 -0.04 1.41 1.33 2bceA1 ARG 473 H -0.06 0.40 -0.33 -0.55 8.46 7.92 2bceA1 ARG 473 HA -0.06 0.08 0.63 -0.75 4.34 4.23 2bceA1 ARG 473 HB2 -0.02 0.05 0.18 -0.04 1.90 2.06 2bceA1 ARG 473 HB3 -0.02 0.09 0.31 -0.04 1.80 2.14 2bceA1 ARG 473 HG2 -0.00 -0.14 0.01 -0.04 1.67 1.50 2bceA1 ARG 473 HG3 -0.02 0.00 -0.00 -0.04 1.67 1.61 2bceA1 ARG 473 HD2 -0.00 -0.08 0.06 -0.04 3.22 3.15 2bceA1 ARG 473 HD3 -0.02 0.04 0.13 -0.04 3.22 3.33 2bceA1 THR 474 H -0.11 0.41 0.09 -0.55 8.28 8.13 2bceA1 THR 474 HA -0.07 0.24 1.05 -0.75 4.39 4.86 2bceA1 THR 474 HB -0.02 -0.09 0.04 -0.04 4.32 4.20 2bceA1 THR 474 HG23 -0.01 -0.02 -0.23 -0.04 1.22 0.91 2bceA1 GLY 475 H -0.33 0.61 0.19 -0.55 8.43 8.35 2bceA1 GLY 475 HA2 -0.85 0.04 0.31 -0.51 4.01 3.00 2bceA1 GLY 475 HA3 -0.19 0.12 0.64 -0.51 4.01 4.07 2bceA1 ASP 476 H -0.07 0.21 -0.19 -0.55 8.40 7.81 2bceA1 ASP 476 HA -0.05 0.15 0.68 -0.75 4.63 4.66 2bceA1 ASP 476 HB2 0.07 0.14 -0.22 -0.04 2.71 2.66 2bceA1 ASP 476 HB3 0.02 0.01 0.01 -0.04 2.70 2.70 2bceA1 PRO 477 HA 0.04 0.18 0.37 -0.51 4.44 4.52 2bceA1 PRO 477 HB2 -0.01 -0.02 -0.09 -0.04 2.28 2.12 2bceA1 PRO 477 HB3 -0.12 0.00 0.04 -0.04 2.02 1.90 2bceA1 PRO 477 HG2 -2.29 -0.00 -0.04 -0.04 2.03 -0.35 2bceA1 PRO 477 HG3 -1.20 0.06 -0.05 -0.04 2.03 0.79 2bceA1 PRO 477 HD2 -0.88 0.11 0.10 -0.04 3.68 2.97 2bceA1 PRO 477 HD3 -1.36 0.23 0.10 -0.04 3.65 2.58 2bceA1 ASN 478 H -0.00 0.02 -0.49 -0.55 8.53 7.52 2bceA1 ASN 478 HA 0.16 0.12 0.64 -0.75 4.76 4.93 2bceA1 ASN 478 HB2 0.09 0.02 -0.03 -0.04 2.88 2.92 2bceA1 ASN 478 HB3 0.11 -0.02 0.00 -0.04 2.79 2.84 2bceA1 ASN 478 HD21 0.22 0.64 0.16 -0.04 7.03 8.01 2bceA1 ASN 478 HD22 0.11 -0.01 0.02 -0.04 7.74 7.82 2bceA1 THR 479 H 0.03 0.27 -0.17 -0.55 8.28 7.86 2bceA1 THR 479 HA 0.02 0.23 1.00 -0.75 4.39 4.89 2bceA1 THR 479 HB 0.02 0.01 0.02 -0.04 4.32 4.32 2bceA1 THR 479 HG23 0.04 -0.03 -0.19 -0.04 1.22 1.00 2bceA1 GLY 480 H 0.01 0.26 0.15 -0.55 8.43 8.30 2bceA1 GLY 480 HA2 0.02 0.04 0.29 -0.51 4.01 3.85 2bceA1 GLY 480 HA3 0.02 0.15 0.79 -0.51 4.01 4.47 2bceA1 HIS 481 H 0.11 0.25 0.10 -0.55 8.41 8.32 2bceA1 HIS 481 HA -0.03 0.03 0.34 -0.75 4.63 4.23 2bceA1 HIS 481 HB2 -0.03 0.05 0.10 -0.04 3.26 3.34 2bceA1 HIS 481 HB3 -0.04 0.08 0.02 -0.04 3.20 3.23 2bceA1 HIS 481 HD2 -0.03 -0.05 0.01 -0.04 6.97 6.86 2bceA1 HIS 481 HE1 -0.07 0.01 -0.09 -0.04 7.75 7.56 2bceA1 SER 482 H 0.01 0.09 -0.32 -0.55 8.46 7.69 2bceA1 SER 482 HA -0.14 0.18 1.04 -0.75 4.49 4.82 2bceA1 SER 482 HB2 -0.03 0.02 -0.05 -0.04 3.95 3.85 2bceA1 SER 482 HB3 -0.07 0.07 0.03 -0.04 3.93 3.91 2bceA1 THR 483 H -0.09 0.07 0.13 -0.55 8.28 7.84 2bceA1 THR 483 HA -0.05 0.15 0.60 -0.75 4.39 4.34 2bceA1 THR 483 HB -0.04 -0.00 0.05 -0.04 4.32 4.28 2bceA1 THR 483 HG23 -0.06 0.01 -0.00 -0.04 1.22 1.12 2bceA1 VAL 484 H -0.05 0.18 0.13 -0.55 8.24 7.96 2bceA1 VAL 484 HA -0.25 0.22 0.88 -0.75 4.13 4.23 2bceA1 VAL 484 HB -0.38 -0.06 0.05 -0.04 2.12 1.68 2bceA1 VAL 484 HG13 -0.28 0.08 -0.24 -0.04 0.97 0.48 2bceA1 VAL 484 HG23 0.07 -0.02 0.01 -0.04 0.95 0.97 2bceA1 PRO 485 HA -0.01 0.08 0.45 -0.51 4.44 4.46 2bceA1 PRO 485 HB2 0.02 0.04 0.03 -0.04 2.28 2.32 2bceA1 PRO 485 HB3 -0.02 0.02 0.10 -0.04 2.02 2.07 2bceA1 PRO 485 HG2 0.11 0.00 0.00 -0.04 2.03 2.10 2bceA1 PRO 485 HG3 0.01 0.01 0.06 -0.04 2.03 2.07 2bceA1 PRO 485 HD2 -0.42 0.16 0.23 -0.04 3.68 3.61 2bceA1 PRO 485 HD3 -0.14 0.17 0.13 -0.04 3.65 3.77 2bceA1 ALA 486 H 0.15 0.25 -0.31 -0.55 8.40 7.95 2bceA1 ALA 486 HA 0.08 0.09 0.46 -0.75 4.34 4.21 2bceA1 ALA 486 HB3 0.08 0.01 -0.24 -0.04 1.41 1.22 2bceA1 ASN 487 H 0.10 0.12 0.02 -0.55 8.53 8.21 2bceA1 ASN 487 HA 0.20 0.10 0.42 -0.75 4.76 4.72 2bceA1 ASN 487 HB2 0.09 0.02 0.04 -0.04 2.88 2.99 2bceA1 ASN 487 HB3 0.09 -0.03 0.13 -0.04 2.79 2.94 2bceA1 ASN 487 HD21 0.09 0.02 -0.12 -0.04 7.03 6.98 2bceA1 ASN 487 HD22 0.08 -0.03 -0.05 -0.04 7.74 7.70 2bceA1 TRP 488 H 0.39 0.21 0.09 -0.55 7.97 8.12 2bceA1 TRP 488 HA 0.03 0.07 0.71 -0.75 4.62 4.67 2bceA1 TRP 488 HB2 -0.14 0.03 -0.04 -0.04 3.23 3.03 2bceA1 TRP 488 HB3 -0.01 -0.02 0.08 -0.04 3.23 3.25 2bceA1 TRP 488 HD1 0.15 0.23 -0.19 -0.04 7.22 7.37 2bceA1 TRP 488 HE1 0.19 0.02 0.14 -0.04 10.20 10.50 2bceA1 TRP 488 HE3 -0.98 0.05 -0.09 -0.04 7.59 6.53 2bceA1 TRP 488 HZ2 0.16 -0.09 -0.46 -0.04 7.44 7.00 2bceA1 TRP 488 HZ3 -0.10 0.01 -0.14 -0.04 7.13 6.86 2bceA1 TRP 488 HH2 -0.25 -0.05 -0.20 -0.04 7.19 6.65 2bceA1 ASP 489 H 0.34 0.12 0.00 -0.55 8.40 8.32 2bceA1 ASP 489 HA 0.24 0.14 0.59 -0.75 4.63 4.84 2bceA1 ASP 489 HB2 0.16 -0.06 -0.02 -0.04 2.71 2.74 2bceA1 ASP 489 HB3 0.11 0.12 -0.01 -0.04 2.70 2.87 2bceA1 PRO 490 HA -0.47 0.05 0.62 -0.51 4.44 4.13 2bceA1 PRO 490 HB2 -0.25 0.13 0.12 -0.04 2.28 2.23 2bceA1 PRO 490 HB3 -0.58 0.01 0.17 -0.04 2.02 1.57 2bceA1 PRO 490 HG2 -0.02 -0.03 0.09 -0.04 2.03 2.03 2bceA1 PRO 490 HG3 -0.01 0.04 0.10 -0.04 2.03 2.12 2bceA1 PRO 490 HD2 0.11 0.00 0.23 -0.04 3.68 3.98 2bceA1 PRO 490 HD3 0.21 0.17 0.20 -0.04 3.65 4.18 2bceA1 TYR 491 H -0.02 0.43 0.44 -0.55 8.29 8.59 2bceA1 TYR 491 HA 0.05 -0.03 0.56 -0.75 4.56 4.39 2bceA1 TYR 491 HB2 0.08 -0.02 0.06 -0.04 3.06 3.14 2bceA1 TYR 491 HB3 -0.02 0.06 -0.10 -0.04 2.98 2.87 2bceA1 TYR 491 HD2 0.05 0.11 -0.19 -0.04 7.15 7.08 2bceA1 TYR 491 HE2 0.03 -0.05 -0.14 -0.04 6.85 6.65 2bceA1 THR 492 H -0.55 0.03 0.28 -0.55 8.28 7.50 2bceA1 THR 492 HA -0.21 0.29 0.81 -0.75 4.39 4.54 2bceA1 THR 492 HB -0.13 -0.07 0.12 -0.04 4.32 4.19 2bceA1 THR 492 HG23 -0.08 0.10 -0.11 -0.04 1.22 1.09 2bceA1 LEU 493 H -0.15 0.24 0.13 -0.55 8.37 8.04 2bceA1 LEU 493 HA -0.15 0.12 0.49 -0.75 4.35 4.06 2bceA1 LEU 493 HB2 -0.04 -0.05 0.15 -0.04 1.64 1.66 2bceA1 LEU 493 HB3 0.01 0.04 0.01 -0.04 1.64 1.65 2bceA1 LEU 493 HG 0.03 0.00 0.04 -0.04 1.64 1.67 2bceA1 LEU 493 HD13 -0.01 0.02 0.02 -0.04 0.93 0.91 2bceA1 LEU 493 HD23 0.15 0.05 0.04 -0.04 0.89 1.09 2bceA1 GLU 494 H -0.08 0.08 -0.01 -0.55 8.60 8.05 2bceA1 GLU 494 HA 0.01 0.10 0.35 -0.75 4.29 4.00 2bceA1 GLU 494 HB2 -0.00 0.05 -0.03 -0.04 2.09 2.06 2bceA1 GLU 494 HB3 -0.01 0.04 0.09 -0.04 1.99 2.07 2bceA1 GLU 494 HG2 -0.07 -0.16 0.05 -0.04 2.34 2.12 2bceA1 GLU 494 HG3 -0.03 0.07 0.03 -0.04 2.34 2.37 2bceA1 ASP 495 H -0.12 -0.00 -0.27 -0.55 8.40 7.46 2bceA1 ASP 495 HA -0.07 0.17 0.53 -0.75 4.63 4.50 2bceA1 ASP 495 HB2 -0.13 -0.02 0.01 -0.04 2.71 2.53 2bceA1 ASP 495 HB3 -0.12 0.02 -0.04 -0.04 2.70 2.53 2bceA1 ASP 496 H -0.30 0.41 -0.15 -0.55 8.40 7.81 2bceA1 ASP 496 HA -0.11 0.12 0.38 -0.75 4.63 4.26 2bceA1 ASP 496 HB2 0.11 0.16 -0.02 -0.04 2.71 2.93 2bceA1 ASP 496 HB3 -0.04 -0.07 0.15 -0.04 2.70 2.71 2bceA1 ASN 497 H -0.11 0.00 0.02 -0.55 8.53 7.90 2bceA1 ASN 497 HA 0.05 0.36 0.99 -0.75 4.76 5.41 2bceA1 ASN 497 HB2 0.03 0.03 -0.08 -0.04 2.88 2.83 2bceA1 ASN 497 HB3 -0.05 -0.03 -0.09 -0.04 2.79 2.59 2bceA1 ASN 497 HD21 0.06 0.73 -0.31 -0.04 7.03 7.46 2bceA1 ASN 497 HD22 0.12 -0.05 -0.28 -0.04 7.74 7.49 2bceA1 TYR 498 H -0.16 0.67 0.37 -0.55 8.29 8.62 2bceA1 TYR 498 HA 0.21 0.29 0.89 -0.75 4.56 5.20 2bceA1 TYR 498 HB2 0.06 -0.06 -0.27 -0.04 3.06 2.75 2bceA1 TYR 498 HB3 0.12 0.01 -0.38 -0.04 2.98 2.68 2bceA1 TYR 498 HD2 0.02 0.09 -0.35 -0.04 7.15 6.87 2bceA1 TYR 498 HE2 0.02 0.02 -0.34 -0.04 6.85 6.50 2bceA1 LEU 499 H -0.09 0.47 0.40 -0.55 8.37 8.61 2bceA1 LEU 499 HA -0.33 0.22 0.80 -0.75 4.35 4.29 2bceA1 LEU 499 HB2 -1.27 0.02 0.06 -0.04 1.64 0.40 2bceA1 LEU 499 HB3 -1.59 -0.05 0.13 -0.04 1.64 0.09 2bceA1 LEU 499 HG -0.51 0.00 -0.45 -0.04 1.64 0.64 2bceA1 LEU 499 HD13 -0.24 0.02 -0.24 -0.04 0.93 0.43 2bceA1 LEU 499 HD23 -1.30 -0.01 -0.16 -0.04 0.89 -0.62 2bceA1 GLU 500 H -0.20 0.72 0.31 -0.55 8.60 8.88 2bceA1 GLU 500 HA 0.08 0.14 0.98 -0.75 4.29 4.74 2bceA1 GLU 500 HB2 0.07 -0.01 0.07 -0.04 2.09 2.18 2bceA1 GLU 500 HB3 -0.07 0.07 0.22 -0.04 1.99 2.17 2bceA1 GLU 500 HG2 -0.05 -0.07 -0.24 -0.04 2.34 1.93 2bceA1 GLU 500 HG3 0.01 0.07 -0.03 -0.04 2.34 2.35 2bceA1 ILE 501 H 0.00 0.54 0.27 -0.55 8.25 8.52 2bceA1 ILE 501 HA -0.12 0.19 0.76 -0.75 4.18 4.26 2bceA1 ILE 501 HB 0.11 -0.14 0.10 -0.04 1.89 1.92 2bceA1 ILE 501 HG12 -0.29 0.09 -0.19 -0.04 1.49 1.06 2bceA1 ILE 501 HG13 -0.25 0.02 -0.26 -0.04 1.21 0.67 2bceA1 ILE 501 HG23 -0.00 0.00 -0.15 -0.04 0.93 0.73 2bceA1 ILE 501 HD13 -0.29 0.00 -0.14 -0.04 0.88 0.42 2bceA1 ASN 502 H -0.12 0.45 0.14 -0.55 8.53 8.45 2bceA1 ASN 502 HA -0.36 0.01 0.36 -0.75 4.76 4.01 2bceA1 ASN 502 HB2 -0.19 -0.07 0.05 -0.04 2.88 2.63 2bceA1 ASN 502 HB3 -0.25 0.04 -0.23 -0.04 2.79 2.32 2bceA1 ASN 502 HD21 -0.08 0.18 -0.21 -0.04 7.03 6.88 2bceA1 ASN 502 HD22 -0.12 -0.16 -0.92 -0.04 7.74 6.50 2bceA1 LYS 503 H -0.16 0.16 0.09 -0.55 8.42 7.95 2bceA1 LYS 503 HA -0.10 0.11 0.34 -0.75 4.32 3.92 2bceA1 LYS 503 HB2 -0.06 -0.00 0.13 -0.04 1.87 1.90 2bceA1 LYS 503 HB3 -0.10 -0.01 0.10 -0.04 1.79 1.74 2bceA1 LYS 503 HG2 -0.08 -0.04 0.04 -0.04 1.46 1.34 2bceA1 LYS 503 HG3 -0.05 0.07 -0.26 -0.04 1.46 1.17 2bceA1 LYS 503 HD2 -0.04 -0.02 -0.02 -0.04 1.69 1.57 2bceA1 LYS 503 HD3 -0.05 -0.00 0.00 -0.04 1.68 1.60 2bceA1 LYS 503 HE2 -0.04 0.02 -0.01 -0.04 2.99 2.92 2bceA1 LYS 503 HE3 -0.03 0.01 -0.05 -0.04 2.99 2.88 2bceA1 GLN 504 H -0.08 0.03 -0.54 -0.55 8.47 7.33 2bceA1 GLN 504 HA -0.03 0.23 0.90 -0.75 4.36 4.70 2bceA1 GLN 504 HB2 -0.04 -0.02 -0.08 -0.04 2.15 1.97 2bceA1 GLN 504 HB3 -0.04 -0.01 0.09 -0.04 2.02 2.01 2bceA1 GLN 504 HG2 -0.03 -0.04 -0.18 -0.04 2.40 2.11 2bceA1 GLN 504 HG3 -0.02 0.05 -0.08 -0.04 2.39 2.30 2bceA1 GLN 504 HE21 -0.02 0.01 -0.04 -0.04 6.97 6.89 2bceA1 GLN 504 HE22 -0.02 -0.04 -0.07 -0.04 7.69 7.52 2bceA1 MET 505 H -0.02 0.27 -0.09 -0.55 8.47 8.09 2bceA1 MET 505 HA -0.02 0.10 0.70 -0.75 4.52 4.54 2bceA1 MET 505 HB2 0.01 0.02 0.11 -0.04 2.15 2.25 2bceA1 MET 505 HB3 0.05 0.01 -0.14 -0.04 2.03 1.91 2bceA1 MET 505 HG2 -0.02 0.09 -0.05 -0.04 2.63 2.60 2bceA1 MET 505 HG3 0.06 -0.00 -0.02 -0.04 2.56 2.56 2bceA1 MET 505 HE3 -0.02 0.01 -0.10 -0.04 2.10 1.95 2bceA1 ASP 506 H -0.02 0.18 0.15 -0.55 8.40 8.16 2bceA1 ASP 506 HA 0.00 0.33 0.73 -0.75 4.63 4.93 2bceA1 ASP 506 HB2 -0.00 -0.15 0.20 -0.04 2.71 2.71 2bceA1 ASP 506 HB3 -0.01 0.13 -0.20 -0.04 2.70 2.59 2bceA1 SER 507 H -0.00 0.19 0.17 -0.55 8.46 8.28 2bceA1 SER 507 HA 0.01 0.10 0.44 -0.75 4.49 4.28 2bceA1 SER 507 HB2 0.00 0.05 0.11 -0.04 3.95 4.07 2bceA1 SER 507 HB3 0.01 0.03 0.16 -0.04 3.93 4.09 2bceA1 ASN 508 H -0.02 0.01 -0.36 -0.55 8.53 7.62 2bceA1 ASN 508 HA -0.03 0.27 0.84 -0.75 4.76 5.09 2bceA1 ASN 508 HB2 -0.02 -0.03 0.01 -0.04 2.88 2.80 2bceA1 ASN 508 HB3 -0.03 0.04 0.14 -0.04 2.79 2.91 2bceA1 ASN 508 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.96 2bceA1 ASN 508 HD22 -0.01 0.00 -0.01 -0.04 7.74 7.67 2bceA1 SER 509 H -0.04 0.49 -0.23 -0.55 8.46 8.13 2bceA1 SER 509 HA -0.09 0.06 0.49 -0.75 4.49 4.20 2bceA1 SER 509 HB2 -0.04 0.17 0.15 -0.04 3.95 4.19 2bceA1 SER 509 HB3 -0.11 -0.03 0.06 -0.04 3.93 3.81 2bceA1 MET 510 H -0.07 0.13 -0.14 -0.55 8.47 7.84 2bceA1 MET 510 HA -0.20 0.14 0.79 -0.75 4.52 4.49 2bceA1 MET 510 HB2 -0.04 -0.01 0.15 -0.04 2.15 2.21 2bceA1 MET 510 HB3 -0.05 0.01 -0.01 -0.04 2.03 1.93 2bceA1 MET 510 HG2 -0.00 0.12 0.09 -0.04 2.63 2.79 2bceA1 MET 510 HG3 0.06 -0.05 0.05 -0.04 2.56 2.58 2bceA1 MET 510 HE3 0.14 0.09 -0.14 -0.04 2.10 2.14 2bceA1 LYS 511 H -0.56 0.72 0.42 -0.55 8.42 8.45 2bceA1 LYS 511 HA -0.20 0.16 0.86 -0.75 4.32 4.39 2bceA1 LYS 511 HB2 -1.22 -0.02 0.02 -0.04 1.87 0.61 2bceA1 LYS 511 HB3 -0.22 -0.03 0.08 -0.04 1.79 1.58 2bceA1 LYS 511 HG2 -0.12 0.02 -0.03 -0.04 1.46 1.29 2bceA1 LYS 511 HG3 -0.24 0.08 -0.54 -0.04 1.46 0.73 2bceA1 LYS 511 HD2 -0.07 -0.07 -0.03 -0.04 1.69 1.48 2bceA1 LYS 511 HD3 0.02 -0.06 -0.01 -0.04 1.68 1.58 2bceA1 LYS 511 HE2 -0.04 -0.00 0.00 -0.04 2.99 2.91 2bceA1 LYS 511 HE3 -0.08 0.15 0.01 -0.04 2.99 3.03 2bceA1 LEU 512 H -0.04 0.17 0.18 -0.55 8.37 8.14 2bceA1 LEU 512 HA -0.05 0.34 1.09 -0.75 4.35 4.98 2bceA1 LEU 512 HB2 0.00 -0.07 0.01 -0.04 1.64 1.54 2bceA1 LEU 512 HB3 -0.47 0.24 0.09 -0.04 1.64 1.46 2bceA1 LEU 512 HG -0.07 -0.10 -0.29 -0.04 1.64 1.14 2bceA1 LEU 512 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.84 2bceA1 LEU 512 HD23 -0.10 0.03 -0.20 -0.04 0.89 0.57 2bceA1 HIS 513 H -0.24 0.59 0.30 -0.55 8.41 8.51 2bceA1 HIS 513 HA 0.14 0.05 0.40 -0.75 4.63 4.46 2bceA1 HIS 513 HB2 0.09 0.03 0.06 -0.04 3.26 3.40 2bceA1 HIS 513 HB3 0.08 -0.13 0.08 -0.04 3.20 3.19 2bceA1 HIS 513 HD2 0.05 -0.05 -0.12 -0.04 6.97 6.80 2bceA1 HIS 513 HE1 0.02 0.30 0.09 -0.04 7.75 8.11 2bceA1 LEU 514 H 0.14 0.20 -0.04 -0.55 8.37 8.12 2bceA1 LEU 514 HA 0.12 0.11 0.63 -0.75 4.35 4.46 2bceA1 LEU 514 HB2 -0.71 0.06 -0.06 -0.04 1.64 0.89 2bceA1 LEU 514 HB3 -0.25 0.01 0.05 -0.04 1.64 1.41 2bceA1 LEU 514 HG -0.08 -0.03 -0.25 -0.04 1.64 1.24 2bceA1 LEU 514 HD13 -0.01 -0.01 -0.00 -0.04 0.93 0.86 2bceA1 LEU 514 HD23 -0.41 0.00 -0.11 -0.04 0.89 0.33 2bceA1 ARG 515 H 0.12 0.23 0.19 -0.55 8.46 8.45 2bceA1 ARG 515 HA 0.23 0.00 0.38 -0.75 4.34 4.20 2bceA1 ARG 515 HB2 0.12 0.12 -0.19 -0.04 1.90 1.92 2bceA1 ARG 515 HB3 0.29 -0.09 0.17 -0.04 1.80 2.12 2bceA1 ARG 515 HG2 0.09 0.03 0.08 -0.04 1.67 1.83 2bceA1 ARG 515 HG3 0.06 -0.01 -0.01 -0.04 1.67 1.67 2bceA1 ARG 515 HD2 -0.01 0.04 -0.00 -0.04 3.22 3.21 2bceA1 ARG 515 HD3 0.02 -0.00 -0.06 -0.04 3.22 3.13 2bceA1 THR 516 H 0.14 0.27 -0.32 -0.55 8.28 7.82 2bceA1 THR 516 HA 0.14 0.15 0.35 -0.75 4.39 4.27 2bceA1 THR 516 HB 0.06 -0.00 0.00 -0.04 4.32 4.34 2bceA1 THR 516 HG23 0.06 0.02 -0.06 -0.04 1.22 1.20 2bceA1 ASN 517 H 0.06 0.08 -0.22 -0.55 8.53 7.90 2bceA1 ASN 517 HA -0.05 0.14 0.43 -0.75 4.76 4.53 2bceA1 ASN 517 HB2 -0.21 -0.04 0.07 -0.04 2.88 2.66 2bceA1 ASN 517 HB3 -0.31 0.06 0.02 -0.04 2.79 2.51 2bceA1 ASN 517 HD21 -0.04 0.06 0.01 -0.04 7.03 7.02 2bceA1 ASN 517 HD22 -0.06 -0.01 0.03 -0.04 7.74 7.66 2bceA1 TYR 518 H 0.19 0.13 -0.26 -0.55 8.29 7.81 2bceA1 TYR 518 HA 0.09 0.07 0.46 -0.75 4.56 4.42 2bceA1 TYR 518 HB2 0.16 0.15 0.12 -0.04 3.06 3.44 2bceA1 TYR 518 HB3 0.36 0.01 0.03 -0.04 2.98 3.33 2bceA1 TYR 518 HD2 -0.23 -0.05 0.02 -0.04 7.15 6.85 2bceA1 TYR 518 HE2 -0.55 0.03 -0.06 -0.04 6.85 6.22 2bceA1 LEU 519 H 0.25 0.43 -0.13 -0.55 8.37 8.38 2bceA1 LEU 519 HA 0.31 0.02 0.42 -0.75 4.35 4.34 2bceA1 LEU 519 HB2 0.17 0.03 0.06 -0.04 1.64 1.86 2bceA1 LEU 519 HB3 0.15 0.09 0.11 -0.04 1.64 1.95 2bceA1 LEU 519 HG 0.12 -0.01 -0.30 -0.04 1.64 1.41 2bceA1 LEU 519 HD13 0.11 -0.01 0.00 -0.04 0.93 0.99 2bceA1 LEU 519 HD23 0.11 0.01 -0.07 -0.04 0.89 0.90 2bceA1 GLN 520 H 0.11 0.43 -0.36 -0.55 8.47 8.11 2bceA1 GLN 520 HA 0.07 0.05 0.38 -0.75 4.36 4.11 2bceA1 GLN 520 HB2 0.04 0.08 0.12 -0.04 2.15 2.34 2bceA1 GLN 520 HB3 0.02 0.14 0.18 -0.04 2.02 2.32 2bceA1 GLN 520 HG2 0.02 -0.07 -0.20 -0.04 2.40 2.11 2bceA1 GLN 520 HG3 0.02 0.00 0.02 -0.04 2.39 2.39 2bceA1 GLN 520 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 2bceA1 GLN 520 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.64 2bceA1 PHE 521 H 0.13 0.48 -0.11 -0.55 8.34 8.28 2bceA1 PHE 521 HA -0.12 -0.05 0.42 -0.75 4.62 4.12 2bceA1 PHE 521 HB2 -0.27 0.02 0.15 -0.04 3.15 3.01 2bceA1 PHE 521 HB3 -0.30 0.10 0.23 -0.04 3.06 3.06 2bceA1 PHE 521 HD2 -0.93 0.00 0.02 -0.04 7.28 6.33 2bceA1 PHE 521 HE2 -1.01 -0.00 -0.09 -0.04 7.38 6.24 2bceA1 PHE 521 HZ -0.22 0.01 -0.30 -0.04 7.32 6.77 2bceA1 TRP 522 H 0.14 0.53 -0.10 -0.55 7.97 7.99 2bceA1 TRP 522 HA -0.36 -0.03 0.35 -0.75 4.62 3.83 2bceA1 TRP 522 HB2 0.04 0.07 0.12 -0.04 3.23 3.42 2bceA1 TRP 522 HB3 -0.06 0.02 -0.03 -0.04 3.23 3.13 2bceA1 TRP 522 HD1 0.29 0.17 -0.05 -0.04 7.22 7.58 2bceA1 TRP 522 HE1 0.60 -0.06 -0.01 -0.04 10.20 10.69 2bceA1 TRP 522 HE3 -0.66 0.03 0.00 -0.04 7.59 6.92 2bceA1 TRP 522 HZ2 0.03 -0.03 0.00 -0.04 7.44 7.41 2bceA1 TRP 522 HZ3 -1.42 0.04 -0.04 -0.04 7.13 5.68 2bceA1 TRP 522 HH2 -0.15 0.02 -0.05 -0.04 7.19 6.96 2bceA1 THR 523 H 0.17 0.58 -0.09 -0.55 8.28 8.40 2bceA1 THR 523 HA 0.10 0.11 0.59 -0.75 4.39 4.44 2bceA1 THR 523 HB 0.06 -0.02 0.04 -0.04 4.32 4.36 2bceA1 THR 523 HG23 0.10 -0.02 -0.01 -0.04 1.22 1.25 2bceA1 GLN 524 H 0.01 0.46 -0.22 -0.55 8.47 8.17 2bceA1 GLN 524 HA 0.00 0.19 0.91 -0.75 4.36 4.71 2bceA1 GLN 524 HB2 0.01 0.28 0.20 -0.04 2.15 2.60 2bceA1 GLN 524 HB3 -0.01 -0.07 0.04 -0.04 2.02 1.94 2bceA1 GLN 524 HG2 0.01 -0.06 -0.01 -0.04 2.40 2.29 2bceA1 GLN 524 HG3 0.00 0.02 0.01 -0.04 2.39 2.38 2bceA1 GLN 524 HE21 0.03 -0.02 -0.18 -0.04 6.97 6.75 2bceA1 GLN 524 HE22 0.02 0.23 -0.30 -0.04 7.69 7.60 2bceA1 THR 525 H -0.07 0.21 0.20 -0.55 8.28 8.07 2bceA1 THR 525 HA -0.05 0.02 0.36 -0.75 4.39 3.97 2bceA1 THR 525 HB -0.32 0.04 0.27 -0.04 4.32 4.27 2bceA1 THR 525 HG23 0.11 -0.01 -0.05 -0.04 1.22 1.22 2bceA1 TYR 526 H -0.52 0.65 0.09 -0.55 8.29 7.97 2bceA1 TYR 526 HA -0.26 -0.03 0.34 -0.75 4.56 3.86 2bceA1 TYR 526 HB2 -1.26 -0.10 0.00 -0.04 3.06 1.65 2bceA1 TYR 526 HB3 -0.23 0.22 0.16 -0.04 2.98 3.08 2bceA1 TYR 526 HD2 -0.04 0.04 -0.10 -0.04 7.15 7.01 2bceA1 TYR 526 HE2 0.13 -0.01 -0.07 -0.04 6.85 6.86 2bceA1 GLN 527 H 0.05 0.27 -0.29 -0.55 8.47 7.96 2bceA1 GLN 527 HA 0.02 0.01 0.38 -0.75 4.36 4.01 2bceA1 GLN 527 HB2 0.03 0.13 -0.12 -0.04 2.15 2.15 2bceA1 GLN 527 HB3 0.02 -0.03 -0.04 -0.04 2.02 1.92 2bceA1 GLN 527 HG2 0.09 -0.07 0.04 -0.04 2.40 2.43 2bceA1 GLN 527 HG3 0.16 0.16 0.10 -0.04 2.39 2.77 2bceA1 GLN 527 HE21 0.05 -0.06 0.01 -0.04 6.97 6.93 2bceA1 GLN 527 HE22 0.09 -0.01 -0.05 -0.04 7.69 7.68 2bceA1 ALA 528 H -0.06 0.32 -0.50 -0.55 8.40 7.60 2bceA1 ALA 528 HA -0.04 -0.02 0.45 -0.75 4.34 3.97 2bceA1 ALA 528 HB3 -0.04 0.01 0.09 -0.04 1.41 1.43 2bceA1 LEU 529 H -0.15 0.26 -0.16 -0.55 8.37 7.78 2bceA1 LEU 529 HA -0.09 -0.06 0.40 -0.75 4.35 3.84 2bceA1 LEU 529 HB2 -0.34 0.20 0.12 -0.04 1.64 1.58 2bceA1 LEU 529 HB3 -0.16 -0.05 0.07 -0.04 1.64 1.46 2bceA1 LEU 529 HG -0.14 0.21 0.06 -0.04 1.64 1.73 2bceA1 LEU 529 HD13 -0.16 -0.06 -0.09 -0.04 0.93 0.58 2bceA1 LEU 529 HD23 -0.05 -0.04 -0.02 -0.04 0.89 0.74 2bceA1 PRO 530 HA -0.06 0.10 0.56 -0.51 4.44 4.54 2bceA1 PRO 530 HB2 -0.04 -0.04 -0.02 -0.04 2.28 2.14 2bceA1 PRO 530 HB3 -0.03 0.02 0.11 -0.04 2.02 2.07 2bceA1 PRO 530 HG2 -0.03 -0.05 0.09 -0.04 2.03 2.00 2bceA1 PRO 530 HG3 -0.04 0.10 0.09 -0.04 2.03 2.15 2bceA1 PRO 530 HD2 -0.06 -0.01 0.21 -0.04 3.68 3.78 2bceA1 PRO 530 HD3 -0.06 0.10 0.24 -0.04 3.65 3.89 2bceA1 THR 531 H -0.04 0.09 0.18 -0.55 8.28 7.95 2bceA1 THR 531 HA -0.06 0.19 0.67 -0.75 4.39 4.44 2bceA1 THR 531 HB -0.03 -0.07 0.14 -0.04 4.32 4.32 2bceA1 THR 531 HG23 -0.02 -0.01 -0.14 -0.04 1.22 1.01 2bceA1 VAL 532 H -0.03 0.62 0.35 -0.55 8.24 8.63 2bceA1 VAL 532 HA -0.02 0.12 0.75 -0.75 4.13 4.22 2bceA1 VAL 532 HB -0.01 -0.02 0.05 -0.04 2.12 2.10 2bceA1 VAL 532 HG13 -0.00 -0.03 -0.10 -0.04 0.97 0.79 2bceA1 VAL 532 HG23 -0.02 0.00 -0.19 -0.04 0.95 0.70 2bceA1 THR 533 H -0.02 0.21 0.09 -0.55 8.28 8.02 2bceA1 THR 533 HA -0.02 0.24 0.65 -0.75 4.39 4.50 2bceA1 PRO 574 HA -0.05 -0.08 -0.04 -0.51 4.44 3.76 2bceA1 PRO 574 HB2 -0.06 -0.02 0.09 -0.04 2.28 2.25 2bceA1 PRO 574 HB3 -0.17 0.01 0.02 -0.04 2.02 1.84 2bceA1 PRO 574 HG2 -0.07 -0.03 -0.09 -0.04 2.03 1.80 2bceA1 PRO 574 HG3 -0.33 0.02 0.00 -0.04 2.03 1.69 2bceA1 PRO 574 HD2 -0.09 -0.03 0.03 -0.04 3.68 3.54 2bceA1 PRO 574 HD3 -0.15 -0.03 0.07 -0.04 3.65 3.50 2bceA1 VAL 575 H -0.00 0.54 0.23 -0.55 8.24 8.45 2bceA1 VAL 575 HA 0.11 0.13 0.78 -0.75 4.13 4.39 2bceA1 VAL 575 HB 0.02 0.04 0.13 -0.04 2.12 2.26 2bceA1 VAL 575 HG13 0.08 -0.02 -0.22 -0.04 0.97 0.76 2bceA1 VAL 575 HG23 0.02 0.01 -0.08 -0.04 0.95 0.86 2bceA1 VAL 576 H 0.11 0.16 0.17 -0.55 8.24 8.13 2bceA1 VAL 576 HA 0.01 0.40 1.23 -0.75 4.13 5.02 2bceA1 VAL 576 HB -0.12 0.03 -0.10 -0.04 2.12 1.89 2bceA1 VAL 576 HG13 -0.02 0.01 -0.24 -0.04 0.97 0.68 2bceA1 VAL 576 HG23 -0.53 -0.03 -0.05 -0.04 0.95 0.29 2bceA1 ILE 577 H 0.08 0.74 0.35 -0.55 8.25 8.87 2bceA1 ILE 577 HA 0.06 0.13 0.99 -0.75 4.18 4.60 2bceA1 ILE 577 HB 0.18 -0.06 0.11 -0.04 1.89 2.08 2bceA1 ILE 577 HG12 0.09 0.09 -0.02 -0.04 1.49 1.61 2bceA1 ILE 577 HG13 0.16 -0.01 -0.15 -0.04 1.21 1.17 2bceA1 ILE 577 HG23 0.10 -0.01 -0.19 -0.04 0.93 0.79 2bceA1 ILE 577 HD13 0.02 -0.00 -0.07 -0.04 0.88 0.79 2bceA1 GLY 578 H -0.07 0.08 0.11 -0.55 8.43 8.01 2bceA1 GLY 578 HA2 0.09 0.13 0.33 -0.51 4.01 4.05 2bceA1 GLY 578 HA3 0.23 0.11 0.59 -0.51 4.01 4.42 2bceA1 PHE 579 H 0.36 0.29 0.06 -0.55 8.34 8.49 2bceA1 PHE 579 HA 0.08 0.22 0.59 -0.75 4.62 4.75 2bceA1 PHE 579 HB2 -0.17 0.18 0.19 -0.04 3.15 3.32 2bceA1 PHE 579 HB3 -0.71 0.01 0.10 -0.04 3.06 2.43 2bceA1 PHE 579 HD2 -0.12 0.01 -0.03 -0.04 7.28 7.10 2bceA1 PHE 579 HE2 0.02 -0.01 -0.06 -0.04 7.38 7.30 2bceA1 PHE 579 HZ -0.07 -0.04 -0.12 -0.04 7.32 7.05