============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 86 rings ring int. center anis. iso. PHE 4 1.000 -11.818 57.254 -9.136 -99.200 -91.000 TYR 5 0.840 -19.060 55.149 -4.836 -99.200 -91.000 TYR 10 0.840 -18.195 50.786 1.011 -99.200 -91.000 PHE 18 1.000 -13.320 58.623 0.761 -99.200 -91.000 TRP 19 1.040 -8.656 53.563 -2.900 -99.200 -91.000 TRP6 19 1.020 -10.247 51.968 -2.194 -99.200 -91.000 HIS 23 0.900 -1.106 68.793 -3.659 -99.200 -91.000 PHE 28 1.000 -13.308 60.503 5.326 -99.200 -91.000 PHE 39 1.000 -16.188 57.800 10.326 -99.200 -91.000 TRP 50 1.040 -4.756 56.129 -7.128 -99.200 -91.000 TRP6 50 1.020 -6.954 56.659 -7.781 -99.200 -91.000 TYR 51 0.840 -3.368 61.863 -0.095 -99.200 -91.000 PHE 55 1.000 -17.137 54.689 4.209 -99.200 -91.000 TYR 64 0.840 -25.071 56.333 6.407 -99.200 -91.000 HIS 78 0.900 -28.982 45.574 3.623 -99.200 -91.000 TYR 82 0.840 -20.528 43.399 -0.735 -99.200 -91.000 PHE 92 1.000 -22.801 34.548 -17.121 -99.200 -91.000 PHE 93 1.000 -21.976 30.122 -12.984 -99.200 -91.000 TYR 95 0.840 -30.715 35.590 -17.053 -99.200 -91.000 TRP 110 1.040 -31.515 39.488 -21.610 -99.200 -91.000 TRP6 110 1.020 -32.006 40.606 -19.587 -99.200 -91.000 HIS 112 0.900 -32.569 30.655 -24.802 -99.200 -91.000 HIS 116 0.900 -26.426 26.407 -29.575 -99.200 -91.000 PHE 123 1.000 -11.754 17.272 -37.074 -99.200 -91.000 TRP 135 1.040 -23.902 26.373 -16.858 -99.200 -91.000 TRP6 135 1.020 -22.317 25.860 -15.176 -99.200 -91.000 HIS 136 0.900 -25.584 28.912 -24.764 -99.200 -91.000 TYR 141 0.840 -25.061 31.738 -28.592 -99.200 -91.000 TYR 144 0.840 -15.224 26.545 -25.954 -99.200 -91.000 HIS 159 0.900 -23.455 23.105 -0.810 -99.200 -91.000 TYR 161 0.840 -13.424 26.426 1.735 -99.200 -91.000 PHE 162 1.000 -16.920 31.032 1.818 -99.200 -91.000 HIS 168 0.900 -29.647 34.308 4.104 -99.200 -91.000 HIS 176 0.900 -31.638 24.845 -12.192 -99.200 -91.000 HIS 180 0.900 -36.600 23.140 -7.122 -99.200 -91.000 TRP 194 1.040 -22.236 19.486 -22.100 -99.200 -91.000 TRP6 194 1.020 -20.146 20.503 -21.704 -99.200 -91.000 TYR 207 0.840 -15.682 12.724 -27.913 -99.200 -91.000 HIS 208 0.900 -9.598 20.842 -25.337 -99.200 -91.000 PHE 215 1.000 -15.447 32.248 -31.677 -99.200 -91.000 TYR 236 0.840 -2.841 13.669 -19.711 -99.200 -91.000 PHE 242 1.000 -15.609 13.382 -17.162 -99.200 -91.000 HIS 248 0.900 -14.574 19.756 -5.347 -99.200 -91.000 TYR 253 0.840 -23.992 17.756 -6.886 -99.200 -91.000 PHE 256 1.000 -26.715 18.220 -0.401 -99.200 -91.000 TYR 272 0.840 -5.418 8.819 -12.280 -99.200 -91.000 TRP 274 1.040 -8.279 8.435 -22.857 -99.200 -91.000 TRP6 274 1.020 -6.819 10.290 -23.031 -99.200 -91.000 HIS 278 0.900 -5.198 7.031 -24.137 -99.200 -91.000 PHE 283 1.000 -8.309 20.683 -28.798 -99.200 -91.000 HIS 284 0.900 -1.382 22.294 -30.610 -99.200 -91.000 TYR 294 0.840 -11.526 28.057 -23.297 -99.200 -91.000 TRP 305 1.040 -8.380 19.522 -9.556 -99.200 -91.000 TRP6 305 1.020 -9.556 20.780 -11.166 -99.200 -91.000 TRP 319 1.040 -6.376 7.091 -5.291 -99.200 -91.000 TRP6 319 1.020 -6.350 7.052 -7.653 -99.200 -91.000 TRP 333 1.040 1.573 24.393 -6.062 -99.200 -91.000 TRP6 333 1.020 1.905 24.012 -3.756 -99.200 -91.000 TRP 337 1.040 -8.510 29.442 -19.119 -99.200 -91.000 TRP6 337 1.020 -7.296 28.266 -20.770 -99.200 -91.000 TYR 343 0.840 -9.459 24.861 -8.980 -99.200 -91.000 TYR 348 0.840 -1.006 16.043 0.091 -99.200 -91.000 HIS 382 0.900 -3.001 47.774 -7.070 -99.200 -91.000 PHE 384 1.000 -7.777 52.040 -6.616 -99.200 -91.000 PHE 393 1.000 -4.314 45.074 -13.149 -99.200 -91.000 TRP 395 1.040 -8.980 37.540 -23.036 -99.200 -91.000 TRP6 395 1.020 -8.677 37.427 -25.374 -99.200 -91.000 PHE 408 1.000 -4.127 36.244 0.519 -99.200 -91.000 HIS 418 0.900 -1.159 36.470 4.888 -99.200 -91.000 HIS 422 0.900 -11.738 36.642 6.358 -99.200 -91.000 TYR 431 0.840 -9.772 46.227 -9.894 -99.200 -91.000 PHE 433 1.000 -19.185 44.035 -6.415 -99.200 -91.000 TYR 442 0.840 -13.585 46.601 -14.315 -99.200 -91.000 PHE 446 1.000 -26.314 43.638 -9.327 -99.200 -91.000 HIS 453 0.900 -22.886 50.008 -24.376 -99.200 -91.000 HIS 455 0.900 -17.395 39.890 -28.277 -99.200 -91.000 HIS 456 0.900 -24.118 37.260 -22.779 -99.200 -91.000 HIS 466 0.900 -31.316 49.534 -20.997 -99.200 -91.000 HIS 479 0.900 0.075 41.484 -22.572 -99.200 -91.000 TYR 498 0.840 -14.007 47.721 -19.208 -99.200 -91.000 HIS 501 0.900 -17.222 49.108 -29.262 -99.200 -91.000 TYR 505 0.840 -11.834 39.846 -29.721 -99.200 -91.000 TYR 513 0.840 -13.279 30.805 -18.448 -99.200 -91.000 TRP 514 1.040 -13.017 35.212 -16.995 -99.200 -91.000 TRP6 514 1.020 -13.260 36.467 -18.974 -99.200 -91.000 PHE 520 1.000 -14.338 30.198 -2.371 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h3kA1 LYS 7 HA 0.09 -0.07 0.24 -0.75 4.32 3.83 3h3kA1 LYS 7 HB2 0.03 -0.05 0.04 -0.04 1.87 1.86 3h3kA1 LYS 7 HB3 0.07 0.01 -0.04 -0.04 1.79 1.79 3h3kA1 LYS 7 HG2 0.06 0.00 0.08 -0.04 1.46 1.56 3h3kA1 LYS 7 HG3 0.03 -0.03 0.05 -0.04 1.46 1.47 3h3kA1 LYS 7 HD2 0.03 -0.05 0.02 -0.04 1.69 1.64 3h3kA1 LYS 7 HD3 0.05 0.07 0.05 -0.04 1.68 1.81 3h3kA1 LYS 7 HE2 0.00 0.06 0.01 -0.04 2.99 3.02 3h3kA1 LYS 7 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 3h3kA1 SER 8 H 0.07 0.18 0.17 -0.55 8.46 8.33 3h3kA1 SER 8 HA -0.03 0.10 0.54 -0.75 4.49 4.35 3h3kA1 SER 8 HB2 -0.14 0.01 0.16 -0.04 3.95 3.94 3h3kA1 SER 8 HB3 -0.07 0.10 -0.02 -0.04 3.93 3.90 3h3kA1 ILE 9 H -0.05 0.16 0.12 -0.55 8.25 7.93 3h3kA1 ILE 9 HA 0.25 0.18 0.80 -0.75 4.18 4.66 3h3kA1 ILE 9 HB -0.03 -0.01 -0.02 -0.04 1.89 1.80 3h3kA1 ILE 9 HG12 -0.00 0.02 -0.17 -0.04 1.49 1.30 3h3kA1 ILE 9 HG13 -0.02 -0.07 -0.16 -0.04 1.21 0.92 3h3kA1 ILE 9 HG23 0.10 -0.00 -0.25 -0.04 0.93 0.74 3h3kA1 ILE 9 HD13 -0.23 -0.00 -0.38 -0.04 0.88 0.22 3h3kA1 PHE 10 H 0.75 0.72 0.33 -0.55 8.34 9.58 3h3kA1 PHE 10 HA 0.31 0.19 0.90 -0.75 4.62 5.26 3h3kA1 PHE 10 HB2 0.55 -0.10 0.09 -0.04 3.15 3.64 3h3kA1 PHE 10 HB3 0.18 0.02 0.12 -0.04 3.06 3.34 3h3kA1 PHE 10 HD2 0.37 0.05 0.03 -0.04 7.28 7.69 3h3kA1 PHE 10 HE2 0.26 -0.03 -0.11 -0.04 7.38 7.46 3h3kA1 PHE 10 HZ 0.24 -0.01 -0.02 -0.04 7.32 7.49 3h3kA1 TYR 11 H 0.14 0.38 0.03 -0.55 8.29 8.29 3h3kA1 TYR 11 HA 0.65 0.14 0.69 -0.75 4.56 5.29 3h3kA1 TYR 11 HB2 0.55 0.00 -0.00 -0.04 3.06 3.57 3h3kA1 TYR 11 HB3 0.43 0.00 -0.41 -0.04 2.98 2.96 3h3kA1 TYR 11 HD2 0.22 0.05 -0.44 -0.04 7.15 6.94 3h3kA1 TYR 11 HE2 0.06 0.12 -0.02 -0.04 6.85 6.97 3h3kA1 ASN 12 H 0.56 0.21 0.10 -0.55 8.53 8.85 3h3kA1 ASN 12 HA 0.03 0.14 0.66 -0.75 4.76 4.84 3h3kA1 ASN 12 HB2 -0.01 0.01 0.17 -0.04 2.88 3.01 3h3kA1 ASN 12 HB3 -0.81 0.02 0.18 -0.04 2.79 2.14 3h3kA1 ASN 12 HD21 0.20 -0.06 -0.11 -0.04 7.03 7.02 3h3kA1 ASN 12 HD22 0.06 -0.00 0.02 -0.04 7.74 7.77 3h3kA1 GLN 13 H -0.13 0.76 0.29 -0.55 8.47 8.84 3h3kA1 GLN 13 HA -0.11 0.11 0.34 -0.75 4.36 3.94 3h3kA1 GLN 13 HB2 -0.14 0.17 0.21 -0.04 2.15 2.35 3h3kA1 GLN 13 HB3 -0.12 -0.29 0.27 -0.04 2.02 1.84 3h3kA1 GLN 13 HG2 -0.80 -0.03 0.07 -0.04 2.40 1.60 3h3kA1 GLN 13 HG3 -0.54 0.25 0.19 -0.04 2.39 2.25 3h3kA1 GLN 13 HE21 -0.17 0.49 0.12 -0.04 6.97 7.37 3h3kA1 GLN 13 HE22 -0.28 -0.02 0.09 -0.04 7.69 7.44 3h3kA1 VAL 14 H -0.04 0.04 -0.20 -0.55 8.24 7.49 3h3kA1 VAL 14 HA -0.05 0.10 0.86 -0.75 4.13 4.28 3h3kA1 VAL 14 HB -0.37 0.00 0.05 -0.04 2.12 1.76 3h3kA1 VAL 14 HG13 -0.16 -0.01 -0.11 -0.04 0.97 0.65 3h3kA1 VAL 14 HG23 -0.78 -0.02 -0.04 -0.04 0.95 0.07 3h3kA1 GLY 15 H 0.03 0.10 -0.02 -0.55 8.43 8.00 3h3kA1 GLY 15 HA2 0.06 0.06 0.31 -0.51 4.01 3.94 3h3kA1 GLY 15 HA3 0.00 0.09 0.69 -0.51 4.01 4.28 3h3kA1 TYR 16 H 0.18 0.53 0.33 -0.55 8.29 8.77 3h3kA1 TYR 16 HA 0.13 0.14 0.90 -0.75 4.56 4.96 3h3kA1 TYR 16 HB2 0.11 0.01 0.02 -0.04 3.06 3.16 3h3kA1 TYR 16 HB3 0.01 0.13 -0.02 -0.04 2.98 3.07 3h3kA1 TYR 16 HD2 0.17 0.17 0.02 -0.04 7.15 7.47 3h3kA1 TYR 16 HE2 0.33 -0.02 0.03 -0.04 6.85 7.14 3h3kA1 LEU 17 H 0.12 0.19 0.12 -0.55 8.37 8.26 3h3kA1 LEU 17 HA -0.04 0.27 0.71 -0.75 4.35 4.54 3h3kA1 LEU 17 HB2 0.05 -0.02 0.12 -0.04 1.64 1.74 3h3kA1 LEU 17 HB3 -0.01 -0.02 0.05 -0.04 1.64 1.63 3h3kA1 LEU 17 HG -0.16 -0.07 -0.06 -0.04 1.64 1.30 3h3kA1 LEU 17 HD13 0.12 0.02 -0.08 -0.04 0.93 0.95 3h3kA1 LEU 17 HD23 -0.13 0.00 -0.01 -0.04 0.89 0.71 3h3kA1 ILE 18 H -0.00 0.24 0.01 -0.55 8.25 7.94 3h3kA1 ILE 18 HA 0.02 0.12 0.29 -0.75 4.18 3.86 3h3kA1 ILE 18 HB -0.02 -0.08 0.10 -0.04 1.89 1.85 3h3kA1 ILE 18 HG12 0.00 0.15 -0.16 -0.04 1.49 1.45 3h3kA1 ILE 18 HG13 -0.02 -0.19 -0.31 -0.04 1.21 0.65 3h3kA1 ILE 18 HG23 -0.01 0.05 -0.12 -0.04 0.93 0.81 3h3kA1 ILE 18 HD13 -0.06 -0.01 0.05 -0.04 0.88 0.82 3h3kA1 SER 19 H -0.01 0.01 -0.20 -0.55 8.46 7.72 3h3kA1 SER 19 HA -0.01 0.22 0.64 -0.75 4.49 4.58 3h3kA1 SER 19 HB2 -0.01 0.02 0.14 -0.04 3.95 4.05 3h3kA1 SER 19 HB3 -0.01 -0.02 0.03 -0.04 3.93 3.89 3h3kA1 GLY 20 H 0.01 0.33 -0.49 -0.55 8.43 7.73 3h3kA1 GLY 20 HA2 0.01 0.12 0.67 -0.51 4.01 4.30 3h3kA1 GLY 20 HA3 0.05 -0.06 0.29 -0.51 4.01 3.77 3h3kA1 ASP 21 H 0.03 0.07 0.14 -0.55 8.40 8.09 3h3kA1 ASP 21 HA -0.08 0.06 0.58 -0.75 4.63 4.44 3h3kA1 ASP 21 HB2 0.03 -0.01 0.13 -0.04 2.71 2.82 3h3kA1 ASP 21 HB3 0.01 0.02 -0.09 -0.04 2.70 2.59 3h3kA1 LYS 22 H -0.28 0.10 0.12 -0.55 8.42 7.81 3h3kA1 LYS 22 HA -0.40 0.16 0.80 -0.75 4.32 4.13 3h3kA1 LYS 22 HB2 -1.23 -0.23 -0.32 -0.04 1.87 0.05 3h3kA1 LYS 22 HB3 -2.14 0.02 -0.14 -0.04 1.79 -0.52 3h3kA1 LYS 22 HG2 -0.23 0.01 -0.39 -0.04 1.46 0.80 3h3kA1 LYS 22 HG3 -0.30 0.15 -0.25 -0.04 1.46 1.02 3h3kA1 LYS 22 HD2 -0.34 0.15 -0.11 -0.04 1.69 1.35 3h3kA1 LYS 22 HD3 -0.29 -0.15 -0.17 -0.04 1.68 1.02 3h3kA1 LYS 22 HE2 -0.03 -0.03 -0.08 -0.04 2.99 2.81 3h3kA1 LYS 22 HE3 -0.00 -0.06 -0.24 -0.04 2.99 2.64 3h3kA1 ARG 23 H -0.04 0.31 0.13 -0.55 8.46 8.31 3h3kA1 ARG 23 HA -0.34 0.29 0.97 -0.75 4.34 4.50 3h3kA1 ARG 23 HB2 -0.27 -0.06 -0.23 -0.04 1.90 1.30 3h3kA1 ARG 23 HB3 -0.17 0.00 -0.06 -0.04 1.80 1.53 3h3kA1 ARG 23 HG2 -2.27 0.03 -0.24 -0.04 1.67 -0.86 3h3kA1 ARG 23 HG3 -0.87 0.00 -0.01 -0.04 1.67 0.76 3h3kA1 ARG 23 HD2 -0.25 0.02 -0.14 -0.04 3.22 2.80 3h3kA1 ARG 23 HD3 -0.77 0.06 -0.12 -0.04 3.22 2.35 3h3kA1 PHE 24 H -0.49 0.49 0.33 -0.55 8.34 8.12 3h3kA1 PHE 24 HA 0.46 0.20 0.72 -0.75 4.62 5.24 3h3kA1 PHE 24 HB2 0.29 0.10 0.05 -0.04 3.15 3.54 3h3kA1 PHE 24 HB3 0.25 -0.04 -0.10 -0.04 3.06 3.12 3h3kA1 PHE 24 HD2 0.03 0.08 -0.30 -0.04 7.28 7.05 3h3kA1 PHE 24 HE2 -0.93 -0.01 -0.31 -0.04 7.38 6.10 3h3kA1 PHE 24 HZ -0.57 0.02 -0.25 -0.04 7.32 6.48 3h3kA1 TRP 25 H 0.95 0.81 0.37 -0.55 7.97 9.55 3h3kA1 TRP 25 HA 0.09 0.30 1.12 -0.75 4.62 5.39 3h3kA1 TRP 25 HB2 0.37 -0.03 0.02 -0.04 3.23 3.54 3h3kA1 TRP 25 HB3 0.15 -0.01 -0.05 -0.04 3.23 3.28 3h3kA1 TRP 25 HD1 -0.62 -0.03 -0.19 -0.04 7.22 6.34 3h3kA1 TRP 25 HE1 -0.44 0.42 -0.04 -0.04 10.20 10.10 3h3kA1 TRP 25 HE3 0.34 0.14 -0.17 -0.04 7.59 7.86 3h3kA1 TRP 25 HZ2 0.02 0.08 -0.15 -0.04 7.44 7.36 3h3kA1 TRP 25 HZ3 0.27 0.02 -0.18 -0.04 7.13 7.20 3h3kA1 TRP 25 HH2 0.13 -0.01 -0.13 -0.04 7.19 7.13 3h3kA1 ILE 26 H 0.55 0.62 0.32 -0.55 8.25 9.19 3h3kA1 ILE 26 HA 0.76 0.19 0.67 -0.75 4.18 5.04 3h3kA1 ILE 26 HB 0.29 0.09 -0.07 -0.04 1.89 2.16 3h3kA1 ILE 26 HG12 0.32 -0.02 -0.25 -0.04 1.49 1.50 3h3kA1 ILE 26 HG13 0.29 -0.08 -0.16 -0.04 1.21 1.22 3h3kA1 ILE 26 HG23 0.46 0.01 -0.23 -0.04 0.93 1.13 3h3kA1 ILE 26 HD13 0.22 -0.00 -0.20 -0.04 0.88 0.85 3h3kA1 GLN 27 H 0.26 0.21 0.17 -0.55 8.47 8.56 3h3kA1 GLN 27 HA -0.30 0.33 1.07 -0.75 4.36 4.70 3h3kA1 GLN 27 HB2 -0.10 -0.03 0.22 -0.04 2.15 2.20 3h3kA1 GLN 27 HB3 -0.32 0.03 0.12 -0.04 2.02 1.80 3h3kA1 GLN 27 HG2 -1.96 0.05 0.03 -0.04 2.40 0.48 3h3kA1 GLN 27 HG3 -0.98 -0.05 0.01 -0.04 2.39 1.33 3h3kA1 GLN 27 HE21 0.04 0.02 0.04 -0.04 6.97 7.03 3h3kA1 GLN 27 HE22 0.15 -0.01 0.08 -0.04 7.69 7.87 3h3kA1 ALA 28 H 0.05 0.45 0.17 -0.55 8.40 8.52 3h3kA1 ALA 28 HA -0.00 0.10 0.58 -0.75 4.34 4.26 3h3kA1 ALA 28 HB3 -0.19 0.00 -0.14 -0.04 1.41 1.04 3h3kA1 HIS 29 H 0.06 0.13 0.11 -0.55 8.41 8.17 3h3kA1 HIS 29 HA 0.09 0.22 0.76 -0.75 4.63 4.94 3h3kA1 HIS 29 HB2 0.01 0.02 0.15 -0.04 3.26 3.40 3h3kA1 HIS 29 HB3 -0.02 -0.02 -0.07 -0.04 3.20 3.05 3h3kA1 HIS 29 HD2 0.00 -0.01 0.04 -0.04 6.97 6.96 3h3kA1 HIS 29 HE1 -0.03 -0.00 -0.05 -0.04 7.75 7.63 3h3kA1 GLU 30 H -0.52 0.18 0.03 -0.55 8.60 7.75 3h3kA1 GLU 30 HA -0.15 0.11 0.36 -0.75 4.29 3.86 3h3kA1 GLU 30 HB2 -0.19 0.04 0.13 -0.04 2.09 2.03 3h3kA1 GLU 30 HB3 -0.53 0.08 -0.12 -0.04 1.99 1.38 3h3kA1 GLU 30 HG2 -0.24 -0.18 -0.11 -0.04 2.34 1.76 3h3kA1 GLU 30 HG3 -0.17 0.27 -0.28 -0.04 2.34 2.12 3h3kA1 PRO 31 HA -0.02 0.00 0.41 -0.51 4.44 4.33 3h3kA1 PRO 31 HB2 0.02 -0.04 0.01 -0.04 2.28 2.24 3h3kA1 PRO 31 HB3 0.10 0.26 0.10 -0.04 2.02 2.44 3h3kA1 PRO 31 HG2 0.07 0.01 0.09 -0.04 2.03 2.16 3h3kA1 PRO 31 HG3 0.24 0.08 0.08 -0.04 2.03 2.39 3h3kA1 PRO 31 HD2 -0.02 0.09 0.20 -0.04 3.68 3.90 3h3kA1 PRO 31 HD3 0.14 0.11 0.13 -0.04 3.65 4.00 3h3kA1 GLN 32 H 0.06 0.13 0.24 -0.55 8.47 8.35 3h3kA1 GLN 32 HA 0.01 0.19 0.80 -0.75 4.36 4.61 3h3kA1 GLN 32 HB2 0.11 -0.03 0.00 -0.04 2.15 2.19 3h3kA1 GLN 32 HB3 0.05 0.02 0.12 -0.04 2.02 2.17 3h3kA1 GLN 32 HG2 -0.05 0.05 -0.15 -0.04 2.40 2.22 3h3kA1 GLN 32 HG3 -0.11 0.08 -0.23 -0.04 2.39 2.09 3h3kA1 GLN 32 HE21 0.05 -0.01 -0.07 -0.04 6.97 6.89 3h3kA1 GLN 32 HE22 0.03 -0.01 0.02 -0.04 7.69 7.70 3h3kA1 PRO 33 HA 0.00 0.25 0.88 -0.51 4.44 5.06 3h3kA1 PRO 33 HB2 -0.04 0.06 0.04 -0.04 2.28 2.30 3h3kA1 PRO 33 HB3 -0.04 0.00 0.12 -0.04 2.02 2.06 3h3kA1 PRO 33 HG2 0.01 0.02 0.09 -0.04 2.03 2.11 3h3kA1 PRO 33 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 3h3kA1 PRO 33 HD2 0.02 0.07 0.27 -0.04 3.68 4.00 3h3kA1 PRO 33 HD3 0.01 0.14 0.14 -0.04 3.65 3.90 3h3kA1 PHE 34 H -0.28 0.57 0.45 -0.55 8.34 8.52 3h3kA1 PHE 34 HA 0.01 0.22 0.71 -0.75 4.62 4.81 3h3kA1 PHE 34 HB2 0.00 0.10 0.03 -0.04 3.15 3.24 3h3kA1 PHE 34 HB3 0.20 -0.01 -0.17 -0.04 3.06 3.04 3h3kA1 PHE 34 HD2 0.15 0.05 -0.39 -0.04 7.28 7.05 3h3kA1 PHE 34 HE2 0.26 0.06 -0.46 -0.04 7.38 7.20 3h3kA1 PHE 34 HZ 0.35 0.17 -0.31 -0.04 7.32 7.49 3h3kA1 ALA 35 H 0.13 0.67 0.37 -0.55 8.40 9.03 3h3kA1 ALA 35 HA -0.00 0.23 1.06 -0.75 4.34 4.86 3h3kA1 ALA 35 HB3 -0.02 -0.01 0.02 -0.04 1.41 1.37 3h3kA1 LEU 36 H 0.09 0.58 0.32 -0.55 8.37 8.82 3h3kA1 LEU 36 HA -0.07 0.29 0.91 -0.75 4.35 4.73 3h3kA1 LEU 36 HB2 -0.04 -0.06 0.07 -0.04 1.64 1.57 3h3kA1 LEU 36 HB3 -0.25 0.02 -0.12 -0.04 1.64 1.24 3h3kA1 LEU 36 HG -0.37 0.04 -0.11 -0.04 1.64 1.16 3h3kA1 LEU 36 HD13 -0.14 -0.03 -0.30 -0.04 0.93 0.43 3h3kA1 LEU 36 HD23 -0.92 0.01 -0.18 -0.04 0.89 -0.25 3h3kA1 ARG 37 H 0.06 0.50 0.18 -0.55 8.46 8.64 3h3kA1 ARG 37 HA 0.09 0.12 0.94 -0.75 4.34 4.74 3h3kA1 ARG 37 HB2 0.03 0.01 -0.04 -0.04 1.90 1.86 3h3kA1 ARG 37 HB3 0.03 0.04 -0.45 -0.04 1.80 1.39 3h3kA1 ARG 37 HG2 0.01 -0.08 -0.34 -0.04 1.67 1.23 3h3kA1 ARG 37 HG3 0.01 -0.05 -0.43 -0.04 1.67 1.17 3h3kA1 ARG 37 HD2 -0.01 0.01 -0.11 -0.04 3.22 3.08 3h3kA1 ARG 37 HD3 0.00 0.15 -0.06 -0.04 3.22 3.27 3h3kA1 THR 38 H 0.12 0.44 0.19 -0.55 8.28 8.47 3h3kA1 THR 38 HA -0.04 0.19 0.58 -0.75 4.39 4.37 3h3kA1 THR 38 HB -0.02 0.02 0.17 -0.04 4.32 4.45 3h3kA1 THR 38 HG23 0.09 0.05 0.07 -0.04 1.22 1.39 3h3kA1 PRO 39 HA -0.02 0.15 0.40 -0.51 4.44 4.46 3h3kA1 PRO 39 HB2 -0.03 0.01 -0.02 -0.04 2.28 2.20 3h3kA1 PRO 39 HB3 -0.04 0.07 0.08 -0.04 2.02 2.09 3h3kA1 PRO 39 HG2 -0.05 -0.04 0.10 -0.04 2.03 2.00 3h3kA1 PRO 39 HG3 -0.08 0.08 0.14 -0.04 2.03 2.13 3h3kA1 PRO 39 HD2 -0.09 -0.01 0.27 -0.04 3.68 3.81 3h3kA1 PRO 39 HD3 -0.18 0.46 0.34 -0.04 3.65 4.23 3h3kA1 GLU 40 H -0.02 0.03 -0.18 -0.55 8.60 7.89 3h3kA1 GLU 40 HA -0.01 0.13 0.63 -0.75 4.29 4.29 3h3kA1 GLU 40 HB2 -0.00 0.02 0.01 -0.04 2.09 2.08 3h3kA1 GLU 40 HB3 -0.01 0.02 0.08 -0.04 1.99 2.04 3h3kA1 GLU 40 HG2 0.00 -0.21 0.01 -0.04 2.34 2.10 3h3kA1 GLU 40 HG3 0.00 0.03 -0.01 -0.04 2.34 2.32 3h3kA1 GLY 41 H 0.01 -0.06 -0.24 -0.55 8.43 7.58 3h3kA1 GLY 41 HA2 0.01 0.16 0.06 -0.51 4.01 3.72 3h3kA1 GLY 41 HA3 0.00 0.18 0.70 -0.51 4.01 4.38 3h3kA1 GLN 42 H 0.02 -0.05 0.03 -0.55 8.47 7.92 3h3kA1 GLN 42 HA 0.01 0.09 0.44 -0.75 4.36 4.15 3h3kA1 GLN 42 HB2 0.01 -0.02 0.06 -0.04 2.15 2.17 3h3kA1 GLN 42 HB3 0.03 -0.04 0.05 -0.04 2.02 2.02 3h3kA1 GLN 42 HG2 0.02 0.10 -0.10 -0.04 2.40 2.37 3h3kA1 GLN 42 HG3 0.01 -0.02 0.07 -0.04 2.39 2.40 3h3kA1 GLN 42 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 3h3kA1 GLN 42 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.62 3h3kA1 ALA 43 H 0.01 0.11 0.19 -0.55 8.40 8.16 3h3kA1 ALA 43 HA 0.03 0.15 0.48 -0.75 4.34 4.25 3h3kA1 ALA 43 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 3h3kA1 VAL 44 H 0.06 0.72 0.54 -0.55 8.24 9.02 3h3kA1 VAL 44 HA 0.06 0.12 0.80 -0.75 4.13 4.35 3h3kA1 VAL 44 HB 0.04 0.04 0.00 -0.04 2.12 2.16 3h3kA1 VAL 44 HG13 0.08 -0.01 0.01 -0.04 0.97 1.01 3h3kA1 VAL 44 HG23 0.18 0.01 -0.02 -0.04 0.95 1.08 3h3kA1 PHE 45 H 0.08 0.34 0.24 -0.55 8.34 8.45 3h3kA1 PHE 45 HA -0.05 0.12 0.66 -0.75 4.62 4.60 3h3kA1 PHE 45 HB2 -0.05 0.10 -0.23 -0.04 3.15 2.93 3h3kA1 PHE 45 HB3 -0.07 -0.08 -0.03 -0.04 3.06 2.84 3h3kA1 PHE 45 HD2 0.04 -0.01 -0.23 -0.04 7.28 7.04 3h3kA1 PHE 45 HE2 0.14 0.01 -0.15 -0.04 7.38 7.34 3h3kA1 PHE 45 HZ 0.09 0.03 0.00 -0.04 7.32 7.40 3h3kA1 ALA 46 H -0.91 0.30 0.20 -0.55 8.40 7.44 3h3kA1 ALA 46 HA -0.33 0.26 0.93 -0.75 4.34 4.44 3h3kA1 ALA 46 HB3 -0.24 0.00 0.03 -0.04 1.41 1.16 3h3kA1 GLY 47 H -0.94 0.55 0.35 -0.55 8.43 7.84 3h3kA1 GLY 47 HA2 -0.34 0.08 0.51 -0.51 4.01 3.75 3h3kA1 GLY 47 HA3 -0.41 0.07 0.40 -0.51 4.01 3.55 3h3kA1 MET 48 H -0.02 0.22 0.22 -0.55 8.47 8.34 3h3kA1 MET 48 HA 0.08 0.21 0.99 -0.75 4.52 5.05 3h3kA1 MET 48 HB2 0.03 -0.03 0.11 -0.04 2.15 2.21 3h3kA1 MET 48 HB3 0.06 0.13 -0.02 -0.04 2.03 2.17 3h3kA1 MET 48 HG2 -0.07 -0.08 -0.26 -0.04 2.63 2.18 3h3kA1 MET 48 HG3 -0.02 -0.00 -0.06 -0.04 2.56 2.44 3h3kA1 MET 48 HE3 0.02 -0.00 -0.19 -0.04 2.10 1.88 3h3kA1 THR 49 H 0.27 0.49 0.28 -0.55 8.28 8.77 3h3kA1 THR 49 HA 0.14 0.23 0.69 -0.75 4.39 4.70 3h3kA1 THR 49 HB 0.17 -0.01 -0.05 -0.04 4.32 4.39 3h3kA1 THR 49 HG23 0.23 0.05 -0.14 -0.04 1.22 1.31 3h3kA1 LYS 50 H 0.06 0.47 0.39 -0.55 8.42 8.79 3h3kA1 LYS 50 HA 0.12 0.13 0.81 -0.75 4.32 4.62 3h3kA1 LYS 50 HB2 -0.03 0.04 0.10 -0.04 1.87 1.93 3h3kA1 LYS 50 HB3 0.03 0.04 -0.15 -0.04 1.79 1.67 3h3kA1 LYS 50 HG2 -0.07 0.07 0.11 -0.04 1.46 1.53 3h3kA1 LYS 50 HG3 -0.10 0.06 -0.11 -0.04 1.46 1.27 3h3kA1 LYS 50 HD2 -0.05 -0.01 -0.03 -0.04 1.69 1.55 3h3kA1 LYS 50 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.60 3h3kA1 LYS 50 HE2 0.01 -0.04 0.01 -0.04 2.99 2.94 3h3kA1 LYS 50 HE3 0.03 0.12 0.00 -0.04 2.99 3.11 3h3kA1 PRO 51 HA -1.09 0.17 0.60 -0.51 4.44 3.60 3h3kA1 PRO 51 HB2 -0.28 0.01 -0.00 -0.04 2.28 1.96 3h3kA1 PRO 51 HB3 -0.71 0.02 0.04 -0.04 2.02 1.32 3h3kA1 PRO 51 HG2 -0.14 0.04 0.10 -0.04 2.03 2.00 3h3kA1 PRO 51 HG3 -0.09 0.02 0.07 -0.04 2.03 1.99 3h3kA1 PRO 51 HD2 -0.08 0.11 0.23 -0.04 3.68 3.89 3h3kA1 PRO 51 HD3 -0.00 0.11 0.18 -0.04 3.65 3.90 3h3kA1 VAL 52 H -0.19 0.50 0.34 -0.55 8.24 8.34 3h3kA1 VAL 52 HA -0.07 0.18 0.79 -0.75 4.13 4.27 3h3kA1 VAL 52 HB -0.00 0.07 0.16 -0.04 2.12 2.32 3h3kA1 VAL 52 HG13 -0.10 0.00 -0.20 -0.04 0.97 0.63 3h3kA1 VAL 52 HG23 0.07 0.03 -0.19 -0.04 0.95 0.81 3h3kA1 GLY 53 H -0.05 0.04 0.14 -0.55 8.43 8.01 3h3kA1 GLY 53 HA2 0.01 0.04 0.33 -0.51 4.01 3.88 3h3kA1 GLY 53 HA3 0.02 0.23 0.66 -0.51 4.01 4.41 3h3kA1 GLY 54 H 0.05 0.13 0.19 -0.55 8.43 8.24 3h3kA1 GLY 54 HA2 0.06 0.02 0.37 -0.51 4.01 3.95 3h3kA1 GLY 54 HA3 0.21 0.05 0.71 -0.51 4.01 4.47 3h3kA1 ASN 55 H -0.16 0.13 0.05 -0.55 8.53 8.00 3h3kA1 ASN 55 HA -0.01 0.20 0.68 -0.75 4.76 4.88 3h3kA1 ASN 55 HB2 -0.10 0.08 0.19 -0.04 2.88 3.01 3h3kA1 ASN 55 HB3 -0.08 0.00 0.02 -0.04 2.79 2.69 3h3kA1 ASN 55 HD21 -0.35 0.01 0.05 -0.04 7.03 6.69 3h3kA1 ASN 55 HD22 -0.25 0.00 0.08 -0.04 7.74 7.53 3h3kA1 TRP 56 H 0.16 0.34 -0.16 -0.55 7.97 7.77 3h3kA1 TRP 56 HA 0.14 0.24 1.05 -0.75 4.62 5.30 3h3kA1 TRP 56 HB2 -0.06 0.16 0.05 -0.04 3.23 3.34 3h3kA1 TRP 56 HB3 0.04 0.08 -0.07 -0.04 3.23 3.25 3h3kA1 TRP 56 HD1 -0.07 0.10 0.10 -0.04 7.22 7.30 3h3kA1 TRP 56 HE1 0.01 -0.06 -0.03 -0.04 10.20 10.08 3h3kA1 TRP 56 HE3 0.18 0.10 -0.23 -0.04 7.59 7.60 3h3kA1 TRP 56 HZ2 -0.09 -0.05 -0.04 -0.04 7.44 7.22 3h3kA1 TRP 56 HZ3 -0.02 0.01 -0.27 -0.04 7.13 6.81 3h3kA1 TRP 56 HH2 -1.10 0.09 -0.08 -0.04 7.19 6.06 3h3kA1 TYR 57 H 0.49 0.77 0.41 -0.55 8.29 9.40 3h3kA1 TYR 57 HA 0.04 0.20 0.80 -0.75 4.56 4.85 3h3kA1 TYR 57 HB2 0.09 0.02 -0.04 -0.04 3.06 3.09 3h3kA1 TYR 57 HB3 0.01 -0.04 -0.10 -0.04 2.98 2.81 3h3kA1 TYR 57 HD2 0.03 -0.04 -0.58 -0.04 7.15 6.51 3h3kA1 TYR 57 HE2 0.01 0.07 -0.34 -0.04 6.85 6.54 3h3kA1 VAL 58 H -0.12 0.62 0.36 -0.55 8.24 8.55 3h3kA1 VAL 58 HA -0.64 0.32 1.12 -0.75 4.13 4.17 3h3kA1 VAL 58 HB -0.82 -0.01 0.02 -0.04 2.12 1.27 3h3kA1 VAL 58 HG13 -0.86 0.00 -0.20 -0.04 0.97 -0.12 3h3kA1 VAL 58 HG23 -0.25 0.02 -0.07 -0.04 0.95 0.61 3h3kA1 GLY 59 H -1.33 0.60 0.25 -0.55 8.43 7.41 3h3kA1 GLY 59 HA2 -0.30 0.17 0.78 -0.51 4.01 4.14 3h3kA1 GLY 59 HA3 -1.46 0.01 0.18 -0.51 4.01 2.23 3h3kA1 ASP 60 H 0.07 0.24 0.07 -0.55 8.40 8.24 3h3kA1 ASP 60 HA -0.18 0.30 0.94 -0.75 4.63 4.93 3h3kA1 ASP 60 HB2 -0.09 0.03 0.03 -0.04 2.71 2.65 3h3kA1 ASP 60 HB3 0.06 -0.01 0.16 -0.04 2.70 2.87 3h3kA1 PHE 61 H -0.41 0.54 0.10 -0.55 8.34 8.02 3h3kA1 PHE 61 HA -0.48 0.16 0.74 -0.75 4.62 4.29 3h3kA1 PHE 61 HB2 -0.81 -0.03 0.04 -0.04 3.15 2.31 3h3kA1 PHE 61 HB3 0.00 0.01 -0.24 -0.04 3.06 2.78 3h3kA1 PHE 61 HD2 -0.21 0.01 -0.24 -0.04 7.28 6.80 3h3kA1 PHE 61 HE2 -0.18 0.02 -0.32 -0.04 7.38 6.86 3h3kA1 PHE 61 HZ -0.68 0.02 -0.21 -0.04 7.32 6.40 3h3kA1 THR 62 H -0.22 0.12 -0.06 -0.55 8.28 7.56 3h3kA1 THR 62 HA -0.32 0.16 0.35 -0.75 4.39 3.83 3h3kA1 THR 62 HB -0.08 -0.04 0.05 -0.04 4.32 4.20 3h3kA1 THR 62 HG23 -0.07 0.09 -0.15 -0.04 1.22 1.05 3h3kA1 ALA 63 H -0.09 0.00 -0.29 -0.55 8.40 7.47 3h3kA1 ALA 63 HA -0.02 0.12 0.25 -0.75 4.34 3.94 3h3kA1 ALA 63 HB3 0.15 -0.01 0.03 -0.04 1.41 1.53 3h3kA1 LEU 64 H -0.33 0.37 -0.47 -0.55 8.37 7.39 3h3kA1 LEU 64 HA -0.04 -0.01 0.75 -0.75 4.35 4.29 3h3kA1 LEU 64 HB2 -0.39 -0.09 0.01 -0.04 1.64 1.13 3h3kA1 LEU 64 HB3 -0.18 0.16 0.08 -0.04 1.64 1.67 3h3kA1 LEU 64 HG -0.22 0.05 -0.25 -0.04 1.64 1.18 3h3kA1 LEU 64 HD13 -0.09 -0.02 -0.04 -0.04 0.93 0.74 3h3kA1 LEU 64 HD23 -0.68 -0.02 -0.15 -0.04 0.89 -0.00 3h3kA1 ARG 65 H -0.00 0.06 0.13 -0.55 8.46 8.10 3h3kA1 ARG 65 HA -0.01 0.38 0.81 -0.75 4.34 4.76 3h3kA1 ARG 65 HB2 0.01 -0.08 0.01 -0.04 1.90 1.81 3h3kA1 ARG 65 HB3 0.00 -0.06 0.09 -0.04 1.80 1.79 3h3kA1 ARG 65 HG2 -0.01 0.12 -0.28 -0.04 1.67 1.47 3h3kA1 ARG 65 HG3 0.00 -0.10 -0.04 -0.04 1.67 1.49 3h3kA1 ARG 65 HD2 -0.01 -0.07 -0.01 -0.04 3.22 3.09 3h3kA1 ARG 65 HD3 -0.03 0.34 -0.14 -0.04 3.22 3.34 3h3kA1 VAL 66 H 0.04 0.04 -0.04 -0.55 8.24 7.73 3h3kA1 VAL 66 HA 0.05 0.15 0.68 -0.75 4.13 4.26 3h3kA1 VAL 66 HB 0.16 -0.04 0.07 -0.04 2.12 2.27 3h3kA1 VAL 66 HG13 0.10 0.04 -0.11 -0.04 0.97 0.96 3h3kA1 VAL 66 HG23 0.06 -0.02 -0.00 -0.04 0.95 0.94 3h3kA1 PRO 67 HA 0.12 0.10 0.24 -0.51 4.44 4.39 3h3kA1 PRO 67 HB2 -0.05 0.02 0.06 -0.04 2.28 2.26 3h3kA1 PRO 67 HB3 -0.08 -0.14 0.08 -0.04 2.02 1.84 3h3kA1 PRO 67 HG2 -0.02 0.01 0.10 -0.04 2.03 2.08 3h3kA1 PRO 67 HG3 -0.06 -0.02 0.11 -0.04 2.03 2.02 3h3kA1 PRO 67 HD2 0.03 0.04 0.24 -0.04 3.68 3.94 3h3kA1 PRO 67 HD3 0.00 0.24 0.27 -0.04 3.65 4.12 3h3kA1 GLY 68 H 0.13 0.55 0.41 -0.55 8.43 8.96 3h3kA1 GLY 68 HA2 -0.06 -0.04 0.34 -0.51 4.01 3.74 3h3kA1 GLY 68 HA3 -0.26 0.14 0.64 -0.51 4.01 4.02 3h3kA1 THR 69 H -0.17 0.13 0.18 -0.55 8.28 7.87 3h3kA1 THR 69 HA 0.01 0.22 0.98 -0.75 4.39 4.85 3h3kA1 THR 69 HB -0.07 -0.05 0.18 -0.04 4.32 4.34 3h3kA1 THR 69 HG23 0.00 0.02 -0.16 -0.04 1.22 1.04 3h3kA1 TYR 70 H 0.15 0.83 0.35 -0.55 8.29 9.07 3h3kA1 TYR 70 HA -0.02 0.21 0.89 -0.75 4.56 4.89 3h3kA1 TYR 70 HB2 -0.05 0.00 -0.06 -0.04 3.06 2.92 3h3kA1 TYR 70 HB3 -0.06 -0.07 -0.14 -0.04 2.98 2.67 3h3kA1 TYR 70 HD2 0.02 0.02 -0.38 -0.04 7.15 6.77 3h3kA1 TYR 70 HE2 0.03 0.03 -0.17 -0.04 6.85 6.70 3h3kA1 THR 71 H 0.08 0.79 0.24 -0.55 8.28 8.84 3h3kA1 THR 71 HA -0.04 0.27 1.04 -0.75 4.39 4.91 3h3kA1 THR 71 HB -0.01 -0.03 0.08 -0.04 4.32 4.33 3h3kA1 THR 71 HG23 -0.04 0.00 -0.16 -0.04 1.22 0.98 3h3kA1 LEU 72 H -0.16 0.66 0.28 -0.55 8.37 8.59 3h3kA1 LEU 72 HA -0.20 0.20 0.86 -0.75 4.35 4.45 3h3kA1 LEU 72 HB2 -0.43 -0.03 -0.05 -0.04 1.64 1.09 3h3kA1 LEU 72 HB3 -0.38 -0.03 0.07 -0.04 1.64 1.26 3h3kA1 LEU 72 HG -0.65 -0.02 -0.37 -0.04 1.64 0.57 3h3kA1 LEU 72 HD13 -0.64 0.03 -0.19 -0.04 0.93 0.08 3h3kA1 LEU 72 HD23 -0.98 -0.01 -0.21 -0.04 0.89 -0.35 3h3kA1 THR 73 H -0.08 0.68 0.35 -0.55 8.28 8.68 3h3kA1 THR 73 HA -0.09 0.34 1.01 -0.75 4.39 4.89 3h3kA1 THR 73 HB -0.02 0.08 -0.04 -0.04 4.32 4.30 3h3kA1 THR 73 HG23 -0.04 -0.00 -0.23 -0.04 1.22 0.91 3h3kA1 VAL 74 H -0.05 0.64 0.11 -0.55 8.24 8.40 3h3kA1 VAL 74 HA 0.10 0.19 0.74 -0.75 4.13 4.40 3h3kA1 VAL 74 HB 0.02 0.00 -0.18 -0.04 2.12 1.92 3h3kA1 VAL 74 HG13 -0.03 -0.02 -0.19 -0.04 0.97 0.70 3h3kA1 VAL 74 HG23 0.21 0.03 -0.16 -0.04 0.95 1.00 3h3kA1 GLY 75 H 0.06 0.23 0.12 -0.55 8.43 8.30 3h3kA1 GLY 75 HA2 0.03 0.03 0.35 -0.51 4.01 3.91 3h3kA1 GLY 75 HA3 0.03 -0.01 0.48 -0.51 4.01 4.01 3h3kA1 THR 76 H 0.02 0.10 0.20 -0.55 8.28 8.05 3h3kA1 THR 76 HA 0.00 0.21 0.87 -0.75 4.39 4.72 3h3kA1 THR 76 HB 0.00 0.00 0.18 -0.04 4.32 4.46 3h3kA1 THR 76 HG23 0.00 -0.02 -0.06 -0.04 1.22 1.11 3h3kA1 LEU 77 H 0.00 0.56 0.07 -0.55 8.37 8.45 3h3kA1 LEU 77 HA -0.01 0.15 0.80 -0.75 4.35 4.53 3h3kA1 LEU 77 HB2 -0.01 0.03 0.03 -0.04 1.64 1.65 3h3kA1 LEU 77 HB3 -0.02 -0.02 0.00 -0.04 1.64 1.56 3h3kA1 LEU 77 HG 0.02 -0.16 -0.08 -0.04 1.64 1.38 3h3kA1 LEU 77 HD13 0.06 -0.05 -0.28 -0.04 0.93 0.61 3h3kA1 LEU 77 HD23 0.00 0.04 -0.05 -0.04 0.89 0.85 3h3kA1 GLU 78 H -0.04 0.24 0.23 -0.55 8.60 8.48 3h3kA1 GLU 78 HA -0.10 0.37 0.90 -0.75 4.29 4.71 3h3kA1 GLU 78 HB2 -0.04 -0.05 0.03 -0.04 2.09 1.99 3h3kA1 GLU 78 HB3 -0.06 0.02 -0.00 -0.04 1.99 1.91 3h3kA1 GLU 78 HG2 -0.04 0.11 -0.22 -0.04 2.34 2.15 3h3kA1 GLU 78 HG3 -0.03 -0.01 -0.31 -0.04 2.34 1.96 3h3kA1 ALA 79 H -0.18 0.75 0.35 -0.55 8.40 8.77 3h3kA1 ALA 79 HA -0.13 0.16 0.80 -0.75 4.34 4.40 3h3kA1 ALA 79 HB3 -0.53 -0.00 -0.07 -0.04 1.41 0.77 3h3kA1 ARG 80 H -0.10 0.20 0.14 -0.55 8.46 8.15 3h3kA1 ARG 80 HA -0.05 0.31 1.06 -0.75 4.34 4.91 3h3kA1 ARG 80 HB2 -0.00 -0.03 0.03 -0.04 1.90 1.86 3h3kA1 ARG 80 HB3 0.05 -0.00 0.12 -0.04 1.80 1.93 3h3kA1 ARG 80 HG2 0.02 -0.04 -0.07 -0.04 1.67 1.54 3h3kA1 ARG 80 HG3 0.03 0.02 -0.15 -0.04 1.67 1.53 3h3kA1 ARG 80 HD2 -0.01 -0.04 -0.26 -0.04 3.22 2.87 3h3kA1 ARG 80 HD3 -0.02 0.14 -0.08 -0.04 3.22 3.23 3h3kA1 VAL 81 H 0.02 0.68 0.29 -0.55 8.24 8.68 3h3kA1 VAL 81 HA 0.26 0.21 0.87 -0.75 4.13 4.72 3h3kA1 VAL 81 HB 0.46 0.05 -0.09 -0.04 2.12 2.50 3h3kA1 VAL 81 HG13 -0.13 -0.00 -0.33 -0.04 0.97 0.46 3h3kA1 VAL 81 HG23 -0.03 0.00 -0.15 -0.04 0.95 0.73 3h3kA1 VAL 82 H 0.28 0.23 0.13 -0.55 8.24 8.32 3h3kA1 VAL 82 HA 0.19 0.26 1.15 -0.75 4.13 4.98 3h3kA1 VAL 82 HB 0.10 -0.03 0.03 -0.04 2.12 2.17 3h3kA1 VAL 82 HG13 0.10 0.02 -0.06 -0.04 0.97 0.99 3h3kA1 VAL 82 HG23 0.09 -0.03 -0.15 -0.04 0.95 0.83 3h3kA1 ILE 83 H 0.25 0.67 0.33 -0.55 8.25 8.96 3h3kA1 ILE 83 HA 0.23 0.25 0.82 -0.75 4.18 4.73 3h3kA1 ILE 83 HB 0.30 0.01 0.05 -0.04 1.89 2.20 3h3kA1 ILE 83 HG12 0.27 0.02 -0.20 -0.04 1.49 1.54 3h3kA1 ILE 83 HG13 0.33 -0.07 -0.35 -0.04 1.21 1.08 3h3kA1 ILE 83 HG23 0.10 0.01 -0.41 -0.04 0.93 0.58 3h3kA1 ILE 83 HD13 0.04 0.05 -0.20 -0.04 0.88 0.73 3h3kA1 HIS 84 H 0.11 0.69 0.27 -0.55 8.41 8.94 3h3kA1 HIS 84 HA 0.01 0.08 0.76 -0.75 4.63 4.73 3h3kA1 HIS 84 HB2 0.00 0.10 -0.38 -0.04 3.26 2.94 3h3kA1 HIS 84 HB3 -0.06 -0.05 -0.13 -0.04 3.20 2.91 3h3kA1 HIS 84 HD2 -0.00 0.06 0.00 -0.04 6.97 6.98 3h3kA1 HIS 84 HE1 -0.04 0.06 -0.01 -0.04 7.75 7.72 3h3kA1 ARG 85 H -0.50 0.21 0.16 -0.55 8.46 7.77 3h3kA1 ARG 85 HA -0.07 0.03 0.50 -0.75 4.34 4.05 3h3kA1 ARG 85 HB2 -0.31 0.01 0.20 -0.04 1.90 1.77 3h3kA1 ARG 85 HB3 -0.09 0.01 0.06 -0.04 1.80 1.74 3h3kA1 ARG 85 HG2 -0.05 0.04 0.01 -0.04 1.67 1.63 3h3kA1 ARG 85 HG3 -0.07 0.01 0.11 -0.04 1.67 1.67 3h3kA1 ARG 85 HD2 -0.05 0.03 0.03 -0.04 3.22 3.18 3h3kA1 ARG 85 HD3 -0.09 0.01 0.06 -0.04 3.22 3.16 3h3kA1 ARG 86 H 0.49 0.09 -0.24 -0.55 8.46 8.24 3h3kA1 ARG 86 HA -0.03 0.23 0.72 -0.75 4.34 4.51 3h3kA1 ARG 86 HB2 0.02 -0.02 0.12 -0.04 1.90 1.99 3h3kA1 ARG 86 HB3 -0.03 -0.03 0.15 -0.04 1.80 1.84 3h3kA1 ARG 86 HG2 -0.04 0.15 0.08 -0.04 1.67 1.82 3h3kA1 ARG 86 HG3 -0.04 -0.07 -0.34 -0.04 1.67 1.18 3h3kA1 ARG 86 HD2 -0.24 0.04 0.02 -0.04 3.22 3.00 3h3kA1 ARG 86 HD3 -0.25 0.04 -0.01 -0.04 3.22 2.96 3h3kA1 ALA 87 H -0.16 0.37 -0.22 -0.55 8.40 7.84 3h3kA1 ALA 87 HA -0.20 0.04 0.16 -0.75 4.34 3.59 3h3kA1 ALA 87 HB3 -0.47 0.06 -0.21 -0.04 1.41 0.75 3h3kA1 TYR 88 H -0.24 0.12 -0.46 -0.55 8.29 7.16 3h3kA1 TYR 88 HA -0.13 0.16 0.61 -0.75 4.56 4.46 3h3kA1 TYR 88 HB2 -0.00 0.09 -0.07 -0.04 3.06 3.04 3h3kA1 TYR 88 HB3 -0.00 -0.02 0.04 -0.04 2.98 2.96 3h3kA1 TYR 88 HD2 -0.05 0.05 -0.24 -0.04 7.15 6.87 3h3kA1 TYR 88 HE2 0.02 0.04 -0.13 -0.04 6.85 6.75 3h3kA1 ARG 89 H -0.04 0.47 -0.30 -0.55 8.46 8.04 3h3kA1 ARG 89 HA 0.04 0.10 0.28 -0.75 4.34 4.00 3h3kA1 ARG 89 HB2 -0.02 0.07 0.12 -0.04 1.90 2.03 3h3kA1 ARG 89 HB3 -0.02 -0.03 0.06 -0.04 1.80 1.77 3h3kA1 ARG 89 HG2 0.06 -0.02 -0.03 -0.04 1.67 1.63 3h3kA1 ARG 89 HG3 0.02 0.01 0.01 -0.04 1.67 1.68 3h3kA1 ARG 89 HD2 0.07 0.26 0.07 -0.04 3.22 3.57 3h3kA1 ARG 89 HD3 -0.01 -0.07 0.02 -0.04 3.22 3.12 3h3kA1 ASP 90 H -0.01 0.17 -0.08 -0.55 8.40 7.94 3h3kA1 ASP 90 HA 0.08 0.11 0.44 -0.75 4.63 4.50 3h3kA1 ASP 90 HB2 0.12 0.01 0.07 -0.04 2.71 2.87 3h3kA1 ASP 90 HB3 0.31 0.06 -0.05 -0.04 2.70 2.98 3h3kA1 VAL 91 H -0.18 0.11 -0.31 -0.55 8.24 7.32 3h3kA1 VAL 91 HA -1.02 0.09 0.34 -0.75 4.13 2.78 3h3kA1 VAL 91 HB -0.99 0.01 0.02 -0.04 2.12 1.11 3h3kA1 VAL 91 HG13 -0.23 0.01 -0.08 -0.04 0.97 0.63 3h3kA1 VAL 91 HG23 -0.94 0.01 -0.10 -0.04 0.95 -0.12 3h3kA1 LEU 92 H -0.05 0.56 -0.17 -0.55 8.37 8.16 3h3kA1 LEU 92 HA 0.02 0.02 0.43 -0.75 4.35 4.06 3h3kA1 LEU 92 HB2 0.05 -0.01 -0.02 -0.04 1.64 1.62 3h3kA1 LEU 92 HB3 0.05 0.12 0.06 -0.04 1.64 1.82 3h3kA1 LEU 92 HG 0.07 -0.01 -0.30 -0.04 1.64 1.35 3h3kA1 LEU 92 HD13 0.07 -0.03 0.00 -0.04 0.93 0.93 3h3kA1 LEU 92 HD23 0.06 0.01 -0.21 -0.04 0.89 0.71 3h3kA1 GLU 93 H 0.04 0.53 -0.19 -0.55 8.60 8.43 3h3kA1 GLU 93 HA 0.08 -0.01 0.40 -0.75 4.29 4.01 3h3kA1 GLU 93 HB2 0.07 0.03 0.16 -0.04 2.09 2.30 3h3kA1 GLU 93 HB3 0.09 0.13 0.20 -0.04 1.99 2.37 3h3kA1 GLU 93 HG2 0.11 0.02 -0.18 -0.04 2.34 2.25 3h3kA1 GLU 93 HG3 0.09 0.03 0.06 -0.04 2.34 2.47 3h3kA1 ALA 94 H 0.08 0.53 -0.14 -0.55 8.40 8.33 3h3kA1 ALA 94 HA 0.18 0.03 0.39 -0.75 4.34 4.18 3h3kA1 ALA 94 HB3 0.25 0.02 -0.01 -0.04 1.41 1.62 3h3kA1 MET 95 H 0.02 0.51 -0.22 -0.55 8.47 8.23 3h3kA1 MET 95 HA 0.03 0.28 0.51 -0.75 4.52 4.59 3h3kA1 MET 95 HB2 0.05 0.08 0.16 -0.04 2.15 2.40 3h3kA1 MET 95 HB3 0.10 -0.08 -0.01 -0.04 2.03 1.99 3h3kA1 MET 95 HG2 -0.02 -0.02 -0.01 -0.04 2.63 2.55 3h3kA1 MET 95 HG3 -0.07 0.06 0.00 -0.04 2.56 2.51 3h3kA1 MET 95 HE3 0.10 -0.02 -0.15 -0.04 2.10 1.99 3h3kA1 LEU 96 H 0.14 0.55 -0.18 -0.55 8.37 8.33 3h3kA1 LEU 96 HA 0.38 0.02 0.60 -0.75 4.35 4.59 3h3kA1 LEU 96 HB2 0.13 0.04 0.04 -0.04 1.64 1.80 3h3kA1 LEU 96 HB3 0.12 0.11 0.04 -0.04 1.64 1.87 3h3kA1 LEU 96 HG 0.10 -0.06 -0.14 -0.04 1.64 1.50 3h3kA1 LEU 96 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.85 3h3kA1 LEU 96 HD23 0.05 -0.00 -0.25 -0.04 0.89 0.64 3h3kA1 ARG 97 H 0.16 0.67 -0.09 -0.55 8.46 8.65 3h3kA1 ARG 97 HA 0.13 -0.12 0.47 -0.75 4.34 4.06 3h3kA1 ARG 97 HB2 0.20 0.13 0.13 -0.04 1.90 2.32 3h3kA1 ARG 97 HB3 0.16 -0.05 0.00 -0.04 1.80 1.87 3h3kA1 ARG 97 HG2 0.07 -0.22 -0.02 -0.04 1.67 1.46 3h3kA1 ARG 97 HG3 0.11 0.08 0.06 -0.04 1.67 1.87 3h3kA1 ARG 97 HD2 0.09 0.13 -0.00 -0.04 3.22 3.39 3h3kA1 ARG 97 HD3 0.14 -0.03 -0.15 -0.04 3.22 3.13 3h3kA1 PHE 98 H 0.24 0.46 -0.38 -0.55 8.34 8.11 3h3kA1 PHE 98 HA 0.08 0.04 0.35 -0.75 4.62 4.33 3h3kA1 PHE 98 HB2 -0.15 0.16 -0.04 -0.04 3.15 3.09 3h3kA1 PHE 98 HB3 -0.32 0.19 0.05 -0.04 3.06 2.94 3h3kA1 PHE 98 HD2 -0.53 0.05 -0.08 -0.04 7.28 6.67 3h3kA1 PHE 98 HE2 -0.42 -0.05 -0.31 -0.04 7.38 6.55 3h3kA1 PHE 98 HZ -0.24 -0.07 -0.26 -0.04 7.32 6.71 3h3kA1 PHE 99 H 0.02 0.36 -0.36 -0.55 8.34 7.81 3h3kA1 PHE 99 HA -0.98 0.01 0.32 -0.75 4.62 3.21 3h3kA1 PHE 99 HB2 -0.24 0.16 0.10 -0.04 3.15 3.14 3h3kA1 PHE 99 HB3 -0.89 -0.04 -0.05 -0.04 3.06 2.04 3h3kA1 PHE 99 HD2 -1.38 0.09 0.08 -0.04 7.28 6.03 3h3kA1 PHE 99 HE2 -0.22 -0.02 -0.03 -0.04 7.38 7.06 3h3kA1 PHE 99 HZ -0.03 -0.08 -0.05 -0.04 7.32 7.12 3h3kA1 ASP 100 H 0.10 0.21 -0.17 -0.55 8.40 7.98 3h3kA1 ASP 100 HA 0.17 0.05 0.49 -0.75 4.63 4.58 3h3kA1 ASP 100 HB2 -0.01 0.12 0.15 -0.04 2.71 2.92 3h3kA1 ASP 100 HB3 -0.04 0.00 0.02 -0.04 2.70 2.64 3h3kA1 TYR 101 H 0.02 0.57 -0.08 -0.55 8.29 8.25 3h3kA1 TYR 101 HA 0.07 0.01 0.49 -0.75 4.56 4.37 3h3kA1 TYR 101 HB2 -0.04 0.11 0.12 -0.04 3.06 3.20 3h3kA1 TYR 101 HB3 0.03 -0.06 -0.04 -0.04 2.98 2.87 3h3kA1 TYR 101 HD2 0.09 0.03 -0.16 -0.04 7.15 7.08 3h3kA1 TYR 101 HE2 0.24 0.04 -0.04 -0.04 6.85 7.05 3h3kA1 GLN 102 H -0.17 0.34 -0.52 -0.55 8.47 7.57 3h3kA1 GLN 102 HA 0.12 0.08 0.67 -0.75 4.36 4.48 3h3kA1 GLN 102 HB2 -0.45 0.11 0.10 -0.04 2.15 1.87 3h3kA1 GLN 102 HB3 -0.09 -0.09 0.19 -0.04 2.02 1.99 3h3kA1 GLN 102 HG2 -1.15 0.16 -0.10 -0.04 2.40 1.28 3h3kA1 GLN 102 HG3 -1.19 -0.15 -0.10 -0.04 2.39 0.92 3h3kA1 GLN 102 HE21 0.22 0.29 -0.09 -0.04 6.97 7.34 3h3kA1 GLN 102 HE22 -0.06 0.10 -0.22 -0.04 7.69 7.47 3h3kA1 LEU 103 H 0.08 0.42 -0.34 -0.55 8.37 7.98 3h3kA1 LEU 103 HA 0.12 0.14 0.40 -0.75 4.35 4.26 3h3kA1 LEU 103 HB2 0.03 0.14 0.10 -0.04 1.64 1.87 3h3kA1 LEU 103 HB3 0.01 -0.07 -0.10 -0.04 1.64 1.43 3h3kA1 LEU 103 HG 0.26 0.03 0.11 -0.04 1.64 1.99 3h3kA1 LEU 103 HD13 0.03 -0.02 -0.01 -0.04 0.93 0.89 3h3kA1 LEU 103 HD23 0.14 0.00 -0.04 -0.04 0.89 0.95 3h3kA1 CYS 104 H -0.17 0.58 0.15 -0.55 8.50 8.51 3h3kA1 CYS 104 HA -0.08 0.06 0.84 -0.75 4.58 4.65 3h3kA1 CYS 104 HB2 -0.57 -0.02 -0.15 -0.04 2.97 2.20 3h3kA1 CYS 104 HB3 -0.27 0.18 -0.16 -0.04 2.97 2.68 3h3kA1 GLY 105 H 0.10 0.02 0.19 -0.55 8.43 8.19 3h3kA1 GLY 105 HA2 0.04 0.12 0.29 -0.51 4.01 3.95 3h3kA1 GLY 105 HA3 0.02 0.02 0.40 -0.51 4.01 3.94 3h3kA1 VAL 106 H 0.03 0.23 -0.21 -0.55 8.24 7.74 3h3kA1 VAL 106 HA -0.01 0.10 0.79 -0.75 4.13 4.26 3h3kA1 VAL 106 HB -0.04 0.04 -0.00 -0.04 2.12 2.08 3h3kA1 VAL 106 HG13 -0.02 0.05 -0.30 -0.04 0.97 0.67 3h3kA1 VAL 106 HG23 -0.04 0.01 -0.35 -0.04 0.95 0.52 3h3kA1 VAL 107 H -0.03 0.11 0.10 -0.55 8.24 7.86 3h3kA1 VAL 107 HA -0.08 0.13 0.56 -0.75 4.13 3.99 3h3kA1 VAL 107 HB -0.04 0.01 0.14 -0.04 2.12 2.19 3h3kA1 VAL 107 HG13 -0.04 -0.00 -0.27 -0.04 0.97 0.61 3h3kA1 VAL 107 HG23 -0.01 -0.03 0.08 -0.04 0.95 0.94 3h3kA1 LEU 108 H -0.30 0.61 0.30 -0.55 8.37 8.43 3h3kA1 LEU 108 HA -0.12 0.17 0.83 -0.75 4.35 4.47 3h3kA1 LEU 108 HB2 -0.29 -0.14 0.26 -0.04 1.64 1.44 3h3kA1 LEU 108 HB3 -0.10 -0.02 0.00 -0.04 1.64 1.48 3h3kA1 LEU 108 HG -0.33 0.09 -0.06 -0.04 1.64 1.30 3h3kA1 LEU 108 HD13 0.04 0.02 0.02 -0.04 0.93 0.98 3h3kA1 LEU 108 HD23 -0.11 0.02 -0.09 -0.04 0.89 0.67 3h3kA1 PRO 109 HA -0.02 0.12 0.45 -0.51 4.44 4.48 3h3kA1 PRO 109 HB2 -0.01 -0.14 0.01 -0.04 2.28 2.10 3h3kA1 PRO 109 HB3 -0.02 0.10 0.02 -0.04 2.02 2.08 3h3kA1 PRO 109 HG2 -0.03 -0.15 -0.01 -0.04 2.03 1.80 3h3kA1 PRO 109 HG3 -0.03 0.14 -0.04 -0.04 2.03 2.05 3h3kA1 PRO 109 HD2 -0.08 0.09 0.14 -0.04 3.68 3.80 3h3kA1 PRO 109 HD3 -0.07 0.39 0.03 -0.04 3.65 3.96 3h3kA1 GLU 110 H 0.00 0.17 0.14 -0.55 8.60 8.37 3h3kA1 GLU 110 HA 0.04 0.22 0.38 -0.75 4.29 4.17 3h3kA1 GLU 110 HB2 0.00 0.07 0.09 -0.04 2.09 2.22 3h3kA1 GLU 110 HB3 0.00 -0.05 0.07 -0.04 1.99 1.96 3h3kA1 GLU 110 HG2 -0.00 -0.02 -0.20 -0.04 2.34 2.07 3h3kA1 GLU 110 HG3 -0.01 0.12 0.00 -0.04 2.34 2.41 3h3kA1 ASP 111 H 0.00 0.05 -0.18 -0.55 8.40 7.73 3h3kA1 ASP 111 HA 0.02 0.14 0.43 -0.75 4.63 4.46 3h3kA1 ASP 111 HB2 0.01 0.05 0.07 -0.04 2.71 2.80 3h3kA1 ASP 111 HB3 0.01 -0.02 0.05 -0.04 2.70 2.70 3h3kA1 GLU 112 H 0.00 0.10 -0.44 -0.55 8.60 7.72 3h3kA1 GLU 112 HA 0.01 0.19 0.86 -0.75 4.29 4.59 3h3kA1 GLU 112 HB2 -0.05 0.09 0.04 -0.04 2.09 2.13 3h3kA1 GLU 112 HB3 -0.07 0.01 -0.06 -0.04 1.99 1.83 3h3kA1 GLU 112 HG2 -0.02 -0.07 -0.19 -0.04 2.34 2.02 3h3kA1 GLU 112 HG3 -0.05 0.00 -0.10 -0.04 2.34 2.15 3h3kA1 ALA 113 H 0.04 0.51 0.06 -0.55 8.40 8.47 3h3kA1 ALA 113 HA 0.12 0.19 0.52 -0.75 4.34 4.42 3h3kA1 ALA 113 HB3 0.13 0.01 -0.19 -0.04 1.41 1.31 3h3kA1 GLY 114 H 0.11 0.35 -0.15 -0.55 8.43 8.20 3h3kA1 GLY 114 HA2 0.03 0.07 0.34 -0.51 4.01 3.95 3h3kA1 GLY 114 HA3 0.10 0.07 0.34 -0.51 4.01 4.01 3h3kA1 PRO 115 HA -0.28 0.01 0.41 -0.51 4.44 4.07 3h3kA1 PRO 115 HB2 -1.92 0.09 -0.01 -0.04 2.28 0.40 3h3kA1 PRO 115 HB3 -0.65 -0.00 0.11 -0.04 2.02 1.44 3h3kA1 PRO 115 HG2 -0.99 0.08 0.07 -0.04 2.03 1.15 3h3kA1 PRO 115 HG3 -0.43 -0.02 0.10 -0.04 2.03 1.63 3h3kA1 PRO 115 HD2 -0.50 0.19 0.18 -0.04 3.68 3.51 3h3kA1 PRO 115 HD3 -0.20 0.04 0.20 -0.04 3.65 3.66 3h3kA1 TRP 116 H 0.19 0.45 -0.31 -0.55 7.97 7.76 3h3kA1 TRP 116 HA 0.13 0.14 0.63 -0.75 4.62 4.77 3h3kA1 TRP 116 HB2 0.33 0.09 0.05 -0.04 3.23 3.66 3h3kA1 TRP 116 HB3 0.22 -0.03 0.12 -0.04 3.23 3.50 3h3kA1 TRP 116 HD1 0.08 0.10 -0.08 -0.04 7.22 7.27 3h3kA1 TRP 116 HE1 0.04 0.04 -0.01 -0.04 10.20 10.23 3h3kA1 TRP 116 HE3 0.17 0.24 0.01 -0.04 7.59 7.97 3h3kA1 TRP 116 HZ2 0.01 0.24 -0.36 -0.04 7.44 7.29 3h3kA1 TRP 116 HZ3 0.04 -0.03 -0.03 -0.04 7.13 7.08 3h3kA1 TRP 116 HH2 -0.01 -0.00 -0.06 -0.04 7.19 7.07 3h3kA1 ALA 117 H 0.15 0.33 -0.45 -0.55 8.40 7.88 3h3kA1 ALA 117 HA 0.10 0.01 0.27 -0.75 4.34 3.97 3h3kA1 ALA 117 HB3 0.04 -0.03 -0.15 -0.04 1.41 1.24 3h3kA1 HIS 118 H -0.14 0.34 0.37 -0.55 8.41 8.43 3h3kA1 HIS 118 HA 0.03 -0.00 0.42 -0.75 4.63 4.33 3h3kA1 HIS 118 HB2 0.03 -0.17 0.18 -0.04 3.26 3.25 3h3kA1 HIS 118 HB3 0.08 0.23 -0.06 -0.04 3.20 3.41 3h3kA1 HIS 118 HD2 0.19 0.28 0.03 -0.04 6.97 7.42 3h3kA1 HIS 118 HE1 0.07 -0.10 0.01 -0.04 7.75 7.68 3h3kA1 GLY 119 H 0.13 0.08 0.11 -0.55 8.43 8.22 3h3kA1 GLY 119 HA2 0.02 0.03 0.59 -0.51 4.01 4.14 3h3kA1 GLY 119 HA3 0.05 0.03 0.29 -0.51 4.01 3.86 3h3kA1 ALA 120 H 0.02 0.04 -0.01 -0.55 8.40 7.90 3h3kA1 ALA 120 HA 0.07 0.09 0.03 -0.75 4.34 3.77 3h3kA1 ALA 120 HB3 0.01 0.00 -0.19 -0.04 1.41 1.20 3h3kA1 CYS 121 H 0.11 -0.02 0.20 -0.55 8.50 8.24 3h3kA1 CYS 121 HA -0.12 0.17 0.81 -0.75 4.58 4.69 3h3kA1 CYS 121 HB2 -0.50 0.17 -0.08 -0.04 2.97 2.51 3h3kA1 CYS 121 HB3 -0.21 -0.04 -0.29 -0.04 2.97 2.39 3h3kA1 HIS 122 H -0.41 0.26 0.16 -0.55 8.41 7.87 3h3kA1 HIS 122 HA -0.02 0.04 0.34 -0.75 4.63 4.24 3h3kA1 HIS 122 HB2 0.01 0.09 -0.08 -0.04 3.26 3.24 3h3kA1 HIS 122 HB3 -0.01 0.02 0.13 -0.04 3.20 3.30 3h3kA1 HIS 122 HD2 -0.03 0.02 0.00 -0.04 6.97 6.92 3h3kA1 HIS 122 HE1 -0.82 -0.05 0.06 -0.04 7.75 6.90 3h3kA1 THR 123 H -0.01 0.06 -0.17 -0.55 8.28 7.61 3h3kA1 THR 123 HA 0.03 0.18 0.34 -0.75 4.39 4.18 3h3kA1 THR 123 HB 0.01 -0.02 0.00 -0.04 4.32 4.26 3h3kA1 THR 123 HG23 0.01 0.01 -0.25 -0.04 1.22 0.94 3h3kA1 SER 124 H 0.02 -0.01 -0.28 -0.55 8.46 7.64 3h3kA1 SER 124 HA 0.01 0.02 0.42 -0.75 4.49 4.18 3h3kA1 SER 124 HB2 0.01 0.01 0.07 -0.04 3.95 4.00 3h3kA1 SER 124 HB3 0.01 -0.04 0.04 -0.04 3.93 3.89 3h3kA1 ASP 125 H 0.00 0.02 0.12 -0.55 8.40 8.00 3h3kA1 ASP 125 HA 0.00 0.11 0.58 -0.75 4.63 4.56 3h3kA1 ASP 125 HB2 -0.01 -0.05 0.04 -0.04 2.71 2.64 3h3kA1 ASP 125 HB3 -0.02 -0.02 -0.15 -0.04 2.70 2.47 3h3kA1 ALA 126 H -0.02 0.58 0.33 -0.55 8.40 8.75 3h3kA1 ALA 126 HA -0.01 0.22 0.70 -0.75 4.34 4.49 3h3kA1 ALA 126 HB3 -0.04 -0.01 -0.15 -0.04 1.41 1.17 3h3kA1 LYS 127 H -0.01 0.55 0.32 -0.55 8.42 8.73 3h3kA1 LYS 127 HA -0.04 0.21 1.00 -0.75 4.32 4.74 3h3kA1 LYS 127 HB2 -0.01 -0.04 0.15 -0.04 1.87 1.93 3h3kA1 LYS 127 HB3 -0.02 0.13 -0.02 -0.04 1.79 1.83 3h3kA1 LYS 127 HG2 -0.02 0.02 -0.10 -0.04 1.46 1.31 3h3kA1 LYS 127 HG3 -0.01 -0.02 -0.02 -0.04 1.46 1.36 3h3kA1 LYS 127 HD2 -0.02 -0.07 -0.00 -0.04 1.69 1.56 3h3kA1 LYS 127 HD3 -0.02 0.09 -0.04 -0.04 1.68 1.67 3h3kA1 LYS 127 HE2 -0.02 0.12 -0.06 -0.04 2.99 2.99 3h3kA1 LYS 127 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.85 3h3kA1 VAL 128 H -0.05 0.37 0.05 -0.55 8.24 8.05 3h3kA1 VAL 128 HA -0.08 0.08 0.54 -0.75 4.13 3.92 3h3kA1 VAL 128 HB -0.00 -0.09 0.00 -0.04 2.12 1.99 3h3kA1 VAL 128 HG13 0.14 0.03 -0.16 -0.04 0.97 0.94 3h3kA1 VAL 128 HG23 -0.18 0.01 -0.12 -0.04 0.95 0.62 3h3kA1 PHE 129 H 0.21 0.44 0.22 -0.55 8.34 8.66 3h3kA1 PHE 129 HA 0.01 0.02 0.28 -0.75 4.62 4.18 3h3kA1 PHE 129 HB2 0.05 0.13 0.10 -0.04 3.15 3.39 3h3kA1 PHE 129 HB3 0.07 -0.07 0.16 -0.04 3.06 3.19 3h3kA1 PHE 129 HD2 0.04 0.01 -0.10 -0.04 7.28 7.18 3h3kA1 PHE 129 HE2 0.02 0.05 -0.01 -0.04 7.38 7.39 3h3kA1 PHE 129 HZ 0.01 -0.04 0.04 -0.04 7.32 7.29 3h3kA1 GLY 130 H -0.74 0.14 0.20 -0.55 8.43 7.48 3h3kA1 GLY 130 HA2 -0.41 -0.02 0.35 -0.51 4.01 3.42 3h3kA1 GLY 130 HA3 -0.25 0.04 0.54 -0.51 4.01 3.83 3h3kA1 THR 131 H -0.11 0.47 -0.04 -0.55 8.28 8.05 3h3kA1 THR 131 HA -0.04 0.12 0.65 -0.75 4.39 4.36 3h3kA1 THR 131 HB -0.00 -0.14 0.17 -0.04 4.32 4.30 3h3kA1 THR 131 HG23 0.03 0.07 -0.33 -0.04 1.22 0.95 3h3kA1 GLU 132 H -0.02 0.10 0.16 -0.55 8.60 8.29 3h3kA1 GLU 132 HA -0.03 0.21 0.79 -0.75 4.29 4.51 3h3kA1 GLU 132 HB2 -0.01 -0.01 0.01 -0.04 2.09 2.03 3h3kA1 GLU 132 HB3 -0.02 0.02 0.12 -0.04 1.99 2.07 3h3kA1 GLU 132 HG2 -0.02 -0.05 0.02 -0.04 2.34 2.25 3h3kA1 GLU 132 HG3 -0.02 -0.00 0.01 -0.04 2.34 2.29 3h3kA1 ARG 133 H -0.01 -0.05 -0.04 -0.55 8.46 7.80 3h3kA1 ARG 133 HA -0.01 0.03 0.43 -0.75 4.34 4.03 3h3kA1 ARG 133 HB2 -0.00 -0.04 0.06 -0.04 1.90 1.87 3h3kA1 ARG 133 HB3 -0.01 0.15 0.01 -0.04 1.80 1.91 3h3kA1 ARG 133 HG2 0.00 0.03 0.06 -0.04 1.67 1.72 3h3kA1 ARG 133 HG3 0.00 -0.10 0.08 -0.04 1.67 1.61 3h3kA1 ARG 133 HD2 0.03 -0.00 0.00 -0.04 3.22 3.21 3h3kA1 ARG 133 HD3 0.02 0.06 0.02 -0.04 3.22 3.27 3h3kA1 ALA 134 H -0.02 0.11 0.24 -0.55 8.40 8.19 3h3kA1 ALA 134 HA -0.04 0.28 0.88 -0.75 4.34 4.72 3h3kA1 ALA 134 HB3 -0.02 -0.01 -0.01 -0.04 1.41 1.33 3h3kA1 LEU 135 H -0.05 0.67 0.22 -0.55 8.37 8.67 3h3kA1 LEU 135 HA -0.04 0.06 0.73 -0.75 4.35 4.34 3h3kA1 LEU 135 HB2 -0.11 -0.09 -0.37 -0.04 1.64 1.03 3h3kA1 LEU 135 HB3 -0.14 0.00 -0.11 -0.04 1.64 1.35 3h3kA1 LEU 135 HG -0.05 -0.03 0.08 -0.04 1.64 1.60 3h3kA1 LEU 135 HD13 -0.13 -0.02 -0.10 -0.04 0.93 0.64 3h3kA1 LEU 135 HD23 -0.08 0.04 -0.12 -0.04 0.89 0.69 3h3kA1 ALA 136 H -0.03 0.16 0.15 -0.55 8.40 8.14 3h3kA1 ALA 136 HA -0.00 0.08 0.85 -0.75 4.34 4.51 3h3kA1 ALA 136 HB3 -0.00 0.01 0.10 -0.04 1.41 1.47 3h3kA1 CYS 137 H 0.04 0.18 -0.03 -0.55 8.50 8.14 3h3kA1 CYS 137 HA 0.04 0.16 0.44 -0.75 4.58 4.48 3h3kA1 CYS 137 HB2 0.18 0.01 0.01 -0.04 2.97 3.13 3h3kA1 CYS 137 HB3 -0.06 0.20 -0.07 -0.04 2.97 2.99 3h3kA1 PRO 138 HA 0.06 0.18 0.59 -0.51 4.44 4.77 3h3kA1 PRO 138 HB2 0.03 0.05 0.03 -0.04 2.28 2.36 3h3kA1 PRO 138 HB3 0.04 0.05 0.07 -0.04 2.02 2.13 3h3kA1 PRO 138 HG2 0.04 0.03 -0.06 -0.04 2.03 1.99 3h3kA1 PRO 138 HG3 0.03 -0.01 -0.00 -0.04 2.03 2.00 3h3kA1 PRO 138 HD2 0.05 0.14 -0.03 -0.04 3.68 3.80 3h3kA1 PRO 138 HD3 0.04 -0.05 -0.16 -0.04 3.65 3.43 3h3kA1 GLY 139 H -0.02 0.14 0.05 -0.55 8.43 8.05 3h3kA1 GLY 139 HA2 -0.06 0.22 0.38 -0.51 4.01 4.04 3h3kA1 GLY 139 HA3 0.02 0.04 0.57 -0.51 4.01 4.12 3h3kA1 GLY 140 H -0.16 0.12 0.13 -0.55 8.43 7.98 3h3kA1 GLY 140 HA2 -0.55 -0.03 0.18 -0.51 4.01 3.10 3h3kA1 GLY 140 HA3 -0.72 0.07 0.43 -0.51 4.01 3.28 3h3kA1 TRP 141 H -0.49 0.09 0.12 -0.55 7.97 7.14 3h3kA1 TRP 141 HA -0.26 0.32 0.70 -0.75 4.62 4.62 3h3kA1 TRP 141 HB2 -0.09 -0.16 -0.05 -0.04 3.23 2.89 3h3kA1 TRP 141 HB3 -0.12 0.19 -0.11 -0.04 3.23 3.15 3h3kA1 TRP 141 HD1 -0.07 0.16 -0.34 -0.04 7.22 6.93 3h3kA1 TRP 141 HE1 0.09 0.03 -0.21 -0.04 10.20 10.06 3h3kA1 TRP 141 HE3 0.13 -0.05 -0.04 -0.04 7.59 7.59 3h3kA1 TRP 141 HZ2 -0.06 0.17 -0.27 -0.04 7.44 7.24 3h3kA1 TRP 141 HZ3 0.11 -0.06 -0.12 -0.04 7.13 7.02 3h3kA1 TRP 141 HH2 -0.16 -0.00 -0.12 -0.04 7.19 6.86 3h3kA1 HIS 142 H -0.21 0.80 0.20 -0.55 8.41 8.66 3h3kA1 HIS 142 HA -0.01 0.13 0.56 -0.75 4.63 4.56 3h3kA1 HIS 142 HB2 0.13 -0.01 0.17 -0.04 3.26 3.51 3h3kA1 HIS 142 HB3 0.17 0.12 0.17 -0.04 3.20 3.62 3h3kA1 HIS 142 HD2 -0.05 0.16 0.01 -0.04 6.97 7.05 3h3kA1 HIS 142 HE1 0.03 -0.03 0.00 -0.04 7.75 7.71 3h3kA1 ASP 143 H 0.17 0.56 0.17 -0.55 8.40 8.76 3h3kA1 ASP 143 HA 0.14 -0.01 0.24 -0.75 4.63 4.25 3h3kA1 ASP 143 HB2 0.35 0.04 0.13 -0.04 2.71 3.19 3h3kA1 ASP 143 HB3 0.33 -0.07 0.08 -0.04 2.70 2.99 3h3kA1 ALA 144 H 0.12 0.26 -0.23 -0.55 8.40 8.00 3h3kA1 ALA 144 HA -0.00 0.10 0.66 -0.75 4.34 4.34 3h3kA1 ALA 144 HB3 -0.05 -0.01 0.10 -0.04 1.41 1.41 3h3kA1 GLY 145 H 0.10 0.13 0.27 -0.55 8.43 8.38 3h3kA1 GLY 145 HA2 0.23 0.06 0.73 -0.51 4.01 4.52 3h3kA1 GLY 145 HA3 0.12 0.21 0.55 -0.51 4.01 4.38 3h3kA1 ASP 146 H 0.04 -0.11 -0.19 -0.55 8.40 7.58 3h3kA1 ASP 146 HA -0.34 0.26 0.73 -0.75 4.63 4.53 3h3kA1 ASP 146 HB2 0.27 -0.01 0.20 -0.04 2.71 3.13 3h3kA1 ASP 146 HB3 0.16 0.01 0.07 -0.04 2.70 2.91 3h3kA1 TYR 147 H -0.04 0.08 0.18 -0.55 8.29 7.96 3h3kA1 TYR 147 HA -0.24 0.29 0.95 -0.75 4.56 4.81 3h3kA1 TYR 147 HB2 -0.14 -0.05 0.10 -0.04 3.06 2.92 3h3kA1 TYR 147 HB3 -0.49 0.08 0.17 -0.04 2.98 2.69 3h3kA1 TYR 147 HD2 -0.56 0.02 -0.01 -0.04 7.15 6.55 3h3kA1 TYR 147 HE2 -0.14 0.06 -0.13 -0.04 6.85 6.60 3h3kA1 GLY 148 H 0.10 -0.12 0.03 -0.55 8.43 7.89 3h3kA1 GLY 148 HA2 -0.22 0.22 0.63 -0.51 4.01 4.14 3h3kA1 GLY 148 HA3 -0.25 -0.08 0.33 -0.51 4.01 3.50 3h3kA1 LYS 149 H -0.40 0.63 0.33 -0.55 8.42 8.43 3h3kA1 LYS 149 HA -0.23 0.11 0.91 -0.75 4.32 4.35 3h3kA1 LYS 149 HB2 -0.37 -0.02 0.18 -0.04 1.87 1.61 3h3kA1 LYS 149 HB3 -1.45 -0.02 0.05 -0.04 1.79 0.32 3h3kA1 LYS 149 HG2 -0.36 0.18 -0.23 -0.04 1.46 1.01 3h3kA1 LYS 149 HG3 -0.32 0.00 -0.11 -0.04 1.46 1.00 3h3kA1 LYS 149 HD2 -1.51 -0.10 -0.08 -0.04 1.69 -0.04 3h3kA1 LYS 149 HD3 -0.52 -0.01 -0.27 -0.04 1.68 0.85 3h3kA1 LYS 149 HE2 -0.26 -0.08 -0.03 -0.04 2.99 2.58 3h3kA1 LYS 149 HE3 -0.41 -0.08 -0.04 -0.04 2.99 2.43 3h3kA1 TYR 150 H 0.12 0.20 0.11 -0.55 8.29 8.17 3h3kA1 TYR 150 HA -0.05 0.22 1.05 -0.75 4.56 5.03 3h3kA1 TYR 150 HB2 -0.53 -0.09 0.08 -0.04 3.06 2.47 3h3kA1 TYR 150 HB3 -0.43 0.06 0.01 -0.04 2.98 2.58 3h3kA1 TYR 150 HD2 -0.01 0.09 -0.15 -0.04 7.15 7.03 3h3kA1 TYR 150 HE2 0.08 0.11 -0.12 -0.04 6.85 6.88 3h3kA1 THR 151 H -0.08 0.67 0.26 -0.55 8.28 8.59 3h3kA1 THR 151 HA 0.07 0.05 0.24 -0.75 4.39 3.99 3h3kA1 THR 151 HB -0.25 -0.06 0.19 -0.04 4.32 4.15 3h3kA1 THR 151 HG23 -0.15 -0.02 -0.10 -0.04 1.22 0.92 3h3kA1 VAL 152 H -0.33 0.18 -0.06 -0.55 8.24 7.48 3h3kA1 VAL 152 HA -0.05 0.05 0.21 -0.75 4.13 3.58 3h3kA1 VAL 152 HB -0.26 0.04 0.09 -0.04 2.12 1.96 3h3kA1 VAL 152 HG13 0.24 -0.01 -0.16 -0.04 0.97 1.00 3h3kA1 VAL 152 HG23 -0.11 0.03 -0.10 -0.04 0.95 0.73 3h3kA1 PRO 153 HA -0.18 0.05 0.64 -0.51 4.44 4.43 3h3kA1 PRO 153 HB2 -0.47 0.02 -0.02 -0.04 2.28 1.77 3h3kA1 PRO 153 HB3 -1.38 -0.02 0.09 -0.04 2.02 0.66 3h3kA1 PRO 153 HG2 -0.52 0.17 0.03 -0.04 2.03 1.68 3h3kA1 PRO 153 HG3 -2.17 -0.00 0.01 -0.04 2.03 -0.17 3h3kA1 PRO 153 HD2 -0.53 0.03 -0.20 -0.04 3.68 2.93 3h3kA1 PRO 153 HD3 -1.04 0.10 0.05 -0.04 3.65 2.72 3h3kA1 ALA 154 H -0.02 0.46 -0.30 -0.55 8.40 7.99 3h3kA1 ALA 154 HA 0.28 -0.02 0.43 -0.75 4.34 4.28 3h3kA1 ALA 154 HB3 0.26 0.07 0.05 -0.04 1.41 1.75 3h3kA1 ALA 155 H 0.05 0.49 -0.19 -0.55 8.40 8.20 3h3kA1 ALA 155 HA 0.03 0.04 0.43 -0.75 4.34 4.08 3h3kA1 ALA 155 HB3 -0.01 0.06 0.01 -0.04 1.41 1.43 3h3kA1 LYS 156 H 0.16 0.29 -0.13 -0.55 8.42 8.18 3h3kA1 LYS 156 HA 0.02 0.03 0.45 -0.75 4.32 4.07 3h3kA1 LYS 156 HB2 0.18 -0.05 0.06 -0.04 1.87 2.03 3h3kA1 LYS 156 HB3 0.18 0.06 0.17 -0.04 1.79 2.16 3h3kA1 LYS 156 HG2 0.31 -0.02 -0.25 -0.04 1.46 1.46 3h3kA1 LYS 156 HG3 0.26 -0.04 -0.11 -0.04 1.46 1.54 3h3kA1 LYS 156 HD2 0.29 0.11 0.03 -0.04 1.69 2.08 3h3kA1 LYS 156 HD3 0.36 -0.15 -0.05 -0.04 1.68 1.80 3h3kA1 LYS 156 HE2 0.31 0.00 -0.05 -0.04 2.99 3.21 3h3kA1 LYS 156 HE3 0.37 0.10 0.03 -0.04 2.99 3.45 3h3kA1 ALA 157 H 0.25 0.46 -0.19 -0.55 8.40 8.37 3h3kA1 ALA 157 HA 0.28 -0.01 0.39 -0.75 4.34 4.25 3h3kA1 ALA 157 HB3 0.46 0.02 -0.05 -0.04 1.41 1.80 3h3kA1 VAL 158 H 0.23 0.59 -0.14 -0.55 8.24 8.37 3h3kA1 VAL 158 HA 0.17 0.02 0.49 -0.75 4.13 4.05 3h3kA1 VAL 158 HB 0.05 0.08 0.16 -0.04 2.12 2.37 3h3kA1 VAL 158 HG13 -0.03 -0.01 -0.16 -0.04 0.97 0.73 3h3kA1 VAL 158 HG23 0.02 0.04 -0.03 -0.04 0.95 0.94 3h3kA1 ALA 159 H 0.10 0.69 -0.07 -0.55 8.40 8.58 3h3kA1 ALA 159 HA -0.05 0.01 0.32 -0.75 4.34 3.87 3h3kA1 ALA 159 HB3 0.05 0.01 0.07 -0.04 1.41 1.51 3h3kA1 ASP 160 H 0.12 0.60 -0.23 -0.55 8.40 8.35 3h3kA1 ASP 160 HA 0.12 0.00 0.27 -0.75 4.63 4.27 3h3kA1 ASP 160 HB2 0.18 0.08 0.05 -0.04 2.71 2.98 3h3kA1 ASP 160 HB3 0.17 0.02 -0.26 -0.04 2.70 2.60 3h3kA1 LEU 161 H 0.08 0.48 -0.17 -0.55 8.37 8.22 3h3kA1 LEU 161 HA 0.09 0.02 0.48 -0.75 4.35 4.19 3h3kA1 LEU 161 HB2 0.02 0.10 0.15 -0.04 1.64 1.87 3h3kA1 LEU 161 HB3 -0.03 -0.02 -0.01 -0.04 1.64 1.53 3h3kA1 LEU 161 HG -0.15 0.15 0.10 -0.04 1.64 1.69 3h3kA1 LEU 161 HD13 -0.59 -0.01 -0.04 -0.04 0.93 0.24 3h3kA1 LEU 161 HD23 -0.18 -0.01 -0.01 -0.04 0.89 0.64 3h3kA1 LEU 162 H -0.00 0.65 -0.11 -0.55 8.37 8.35 3h3kA1 LEU 162 HA -0.01 -0.01 0.46 -0.75 4.35 4.04 3h3kA1 LEU 162 HB2 -0.41 0.11 0.08 -0.04 1.64 1.38 3h3kA1 LEU 162 HB3 -0.28 -0.02 -0.06 -0.04 1.64 1.24 3h3kA1 LEU 162 HG -0.06 0.20 -0.02 -0.04 1.64 1.72 3h3kA1 LEU 162 HD13 -0.09 -0.01 -0.18 -0.04 0.93 0.62 3h3kA1 LEU 162 HD23 0.00 -0.03 -0.10 -0.04 0.89 0.72 3h3kA1 LEU 163 H 0.08 0.68 -0.10 -0.55 8.37 8.48 3h3kA1 LEU 163 HA 0.30 0.04 0.42 -0.75 4.35 4.35 3h3kA1 LEU 163 HB2 0.13 0.08 0.10 -0.04 1.64 1.92 3h3kA1 LEU 163 HB3 0.14 -0.04 -0.04 -0.04 1.64 1.66 3h3kA1 LEU 163 HG 0.33 0.11 0.02 -0.04 1.64 2.05 3h3kA1 LEU 163 HD13 0.13 -0.03 -0.12 -0.04 0.93 0.86 3h3kA1 LEU 163 HD23 0.31 -0.00 -0.04 -0.04 0.89 1.11 3h3kA1 ALA 164 H 0.29 0.44 -0.32 -0.55 8.40 8.25 3h3kA1 ALA 164 HA 0.11 0.03 0.39 -0.75 4.34 4.12 3h3kA1 ALA 164 HB3 0.26 0.02 0.02 -0.04 1.41 1.67 3h3kA1 HIS 165 H 0.19 0.46 -0.26 -0.55 8.41 8.26 3h3kA1 HIS 165 HA 0.02 -0.02 0.39 -0.75 4.63 4.27 3h3kA1 HIS 165 HB2 -0.06 -0.12 0.02 -0.04 3.26 3.06 3h3kA1 HIS 165 HB3 -0.04 0.17 0.10 -0.04 3.20 3.39 3h3kA1 HIS 165 HD2 -0.03 0.06 -0.20 -0.04 6.97 6.76 3h3kA1 HIS 165 HE1 -0.15 -0.02 -0.01 -0.04 7.75 7.53 3h3kA1 GLU 166 H 0.16 0.50 -0.13 -0.55 8.60 8.58 3h3kA1 GLU 166 HA -0.05 0.02 0.44 -0.75 4.29 3.94 3h3kA1 GLU 166 HB2 0.27 0.05 0.14 -0.04 2.09 2.51 3h3kA1 GLU 166 HB3 0.06 -0.01 -0.00 -0.04 1.99 1.99 3h3kA1 GLU 166 HG2 0.16 -0.03 0.01 -0.04 2.34 2.44 3h3kA1 GLU 166 HG3 0.21 0.15 0.03 -0.04 2.34 2.69 3h3kA1 TYR 167 H 0.10 0.53 -0.17 -0.55 8.29 8.20 3h3kA1 TYR 167 HA -0.33 0.08 0.47 -0.75 4.56 4.02 3h3kA1 TYR 167 HB2 -0.80 0.09 0.10 -0.04 3.06 2.41 3h3kA1 TYR 167 HB3 -2.18 -0.04 -0.07 -0.04 2.98 0.64 3h3kA1 TYR 167 HD2 -0.11 0.04 -0.00 -0.04 7.15 7.04 3h3kA1 TYR 167 HE2 0.07 -0.00 0.04 -0.04 6.85 6.92 3h3kA1 PHE 168 H -0.14 0.54 -0.20 -0.55 8.34 7.99 3h3kA1 PHE 168 HA -0.02 0.16 0.89 -0.75 4.62 4.89 3h3kA1 PHE 168 HB2 -0.08 0.03 0.09 -0.04 3.15 3.15 3h3kA1 PHE 168 HB3 -0.04 -0.07 0.02 -0.04 3.06 2.93 3h3kA1 PHE 168 HD2 -0.24 0.02 -0.05 -0.04 7.28 6.97 3h3kA1 PHE 168 HE2 -0.91 -0.00 -0.06 -0.04 7.38 6.37 3h3kA1 PHE 168 HZ -0.05 -0.03 -0.08 -0.04 7.32 7.12 3h3kA1 PRO 169 HA -0.06 0.00 0.36 -0.51 4.44 4.23 3h3kA1 PRO 169 HB2 -0.11 -0.05 -0.00 -0.04 2.28 2.08 3h3kA1 PRO 169 HB3 -0.45 0.18 0.13 -0.04 2.02 1.84 3h3kA1 PRO 169 HG2 -0.06 -0.11 0.06 -0.04 2.03 1.89 3h3kA1 PRO 169 HG3 -0.15 0.12 0.04 -0.04 2.03 2.00 3h3kA1 PRO 169 HD2 -0.03 0.16 -0.11 -0.04 3.68 3.66 3h3kA1 PRO 169 HD3 -0.15 0.33 -0.47 -0.04 3.65 3.31 3h3kA1 ALA 170 H 0.02 0.21 -0.12 -0.55 8.40 7.97 3h3kA1 ALA 170 HA -0.02 0.07 0.40 -0.75 4.34 4.03 3h3kA1 ALA 170 HB3 0.05 0.02 0.04 -0.04 1.41 1.48 3h3kA1 ALA 171 H 0.10 0.19 -0.26 -0.55 8.40 7.89 3h3kA1 ALA 171 HA 0.20 0.04 0.34 -0.75 4.34 4.16 3h3kA1 ALA 171 HB3 0.06 0.02 0.02 -0.04 1.41 1.48 3h3kA1 LEU 172 H 0.08 0.45 -0.14 -0.55 8.37 8.20 3h3kA1 LEU 172 HA 0.07 0.02 0.38 -0.75 4.35 4.07 3h3kA1 LEU 172 HB2 0.07 0.13 0.08 -0.04 1.64 1.88 3h3kA1 LEU 172 HB3 0.07 -0.17 -0.00 -0.04 1.64 1.50 3h3kA1 LEU 172 HG 0.10 0.05 -0.04 -0.04 1.64 1.71 3h3kA1 LEU 172 HD13 0.11 -0.02 -0.33 -0.04 0.93 0.66 3h3kA1 LEU 172 HD23 0.08 -0.03 -0.08 -0.04 0.89 0.82 3h3kA1 ALA 173 H -0.01 0.41 -0.34 -0.55 8.40 7.90 3h3kA1 ALA 173 HA -0.03 0.00 0.52 -0.75 4.34 4.08 3h3kA1 ALA 173 HB3 -0.14 0.04 0.12 -0.04 1.41 1.39 3h3kA1 HIS 174 H 0.02 0.36 -0.41 -0.55 8.41 7.83 3h3kA1 HIS 174 HA 0.03 0.07 0.55 -0.75 4.63 4.53 3h3kA1 HIS 174 HB2 0.03 0.17 0.10 -0.04 3.26 3.53 3h3kA1 HIS 174 HB3 0.03 -0.11 0.16 -0.04 3.20 3.24 3h3kA1 HIS 174 HD2 0.03 0.04 0.04 -0.04 6.97 7.03 3h3kA1 HIS 174 HE1 0.03 -0.05 -0.02 -0.04 7.75 7.66 3h3kA1 VAL 175 H 0.07 0.46 -0.40 -0.55 8.24 7.81 3h3kA1 VAL 175 HA 0.08 0.16 0.99 -0.75 4.13 4.61 3h3kA1 VAL 175 HB 0.07 -0.07 0.02 -0.04 2.12 2.11 3h3kA1 VAL 175 HG13 0.08 0.00 -0.19 -0.04 0.97 0.82 3h3kA1 VAL 175 HG23 0.06 0.04 -0.09 -0.04 0.95 0.92 3h3kA1 ARG 176 H 0.06 0.17 0.13 -0.55 8.46 8.27 3h3kA1 ARG 176 HA 0.03 0.21 0.91 -0.75 4.34 4.73 3h3kA1 ARG 176 HB2 0.03 0.00 -0.05 -0.04 1.90 1.84 3h3kA1 ARG 176 HB3 0.04 -0.04 0.16 -0.04 1.80 1.93 3h3kA1 ARG 176 HG2 0.02 0.30 -0.08 -0.04 1.67 1.87 3h3kA1 ARG 176 HG3 -0.01 -0.02 0.05 -0.04 1.67 1.65 3h3kA1 ARG 176 HD2 0.01 -0.02 0.00 -0.04 3.22 3.18 3h3kA1 ARG 176 HD3 0.02 -0.01 0.02 -0.04 3.22 3.21 3h3kA1 PRO 177 HA 0.08 0.15 0.51 -0.51 4.44 4.67 3h3kA1 PRO 177 HB2 0.18 -0.03 -0.02 -0.04 2.28 2.37 3h3kA1 PRO 177 HB3 0.07 0.05 -0.02 -0.04 2.02 2.08 3h3kA1 PRO 177 HG2 0.07 -0.01 -0.19 -0.04 2.03 1.86 3h3kA1 PRO 177 HG3 -0.01 0.07 -0.03 -0.04 2.03 2.02 3h3kA1 PRO 177 HD2 0.01 0.10 0.20 -0.04 3.68 3.95 3h3kA1 PRO 177 HD3 0.02 0.18 0.06 -0.04 3.65 3.88 3h3kA1 MET 178 H 0.11 0.16 0.03 -0.55 8.47 8.21 3h3kA1 MET 178 HA -0.01 0.14 0.67 -0.75 4.52 4.57 3h3kA1 MET 178 HB2 -0.07 0.02 0.15 -0.04 2.15 2.20 3h3kA1 MET 178 HB3 -0.11 -0.06 0.07 -0.04 2.03 1.89 3h3kA1 MET 178 HG2 -0.12 0.11 -0.05 -0.04 2.63 2.52 3h3kA1 MET 178 HG3 -0.12 -0.01 0.01 -0.04 2.56 2.40 3h3kA1 MET 178 HE3 -1.10 0.03 -0.14 -0.04 2.10 0.85 3h3kA1 ARG 179 H 0.00 0.44 -0.05 -0.55 8.46 8.30 3h3kA1 ARG 179 HA 0.12 0.05 -0.02 -0.75 4.34 3.74 3h3kA1 ARG 179 HB2 -0.08 0.10 0.03 -0.04 1.90 1.91 3h3kA1 ARG 179 HB3 -0.12 -0.04 0.04 -0.04 1.80 1.65 3h3kA1 ARG 179 HG2 -0.85 -0.01 -0.12 -0.04 1.67 0.65 3h3kA1 ARG 179 HG3 -0.57 0.01 -0.01 -0.04 1.67 1.06 3h3kA1 ARG 179 HD2 -0.16 -0.01 -0.01 -0.04 3.22 3.00 3h3kA1 ARG 179 HD3 -0.34 -0.03 -0.02 -0.04 3.22 2.79 3h3kA1 SER 180 H -0.03 0.05 -0.25 -0.55 8.46 7.68 3h3kA1 SER 180 HA 0.06 0.15 0.29 -0.75 4.49 4.24 3h3kA1 SER 180 HB2 0.01 0.01 0.06 -0.04 3.95 3.99 3h3kA1 SER 180 HB3 0.00 -0.02 0.03 -0.04 3.93 3.90 3h3kA1 VAL 181 H -0.12 0.36 -0.30 -0.55 8.24 7.62 3h3kA1 VAL 181 HA -0.08 0.12 0.81 -0.75 4.13 4.22 3h3kA1 VAL 181 HB -0.17 0.02 0.12 -0.04 2.12 2.05 3h3kA1 VAL 181 HG13 -0.12 -0.03 -0.00 -0.04 0.97 0.78 3h3kA1 VAL 181 HG23 -0.52 0.10 -0.09 -0.04 0.95 0.39 3h3kA1 HIS 182 H 0.03 0.39 -0.23 -0.55 8.41 8.06 3h3kA1 HIS 182 HA 0.05 0.13 0.84 -0.75 4.63 4.90 3h3kA1 HIS 182 HB2 0.19 0.09 -0.03 -0.04 3.26 3.47 3h3kA1 HIS 182 HB3 0.10 -0.05 0.04 -0.04 3.20 3.25 3h3kA1 HIS 182 HD2 0.04 -0.07 -0.39 -0.04 6.97 6.50 3h3kA1 HIS 182 HE1 0.12 -0.01 -0.07 -0.04 7.75 7.75 3h3kA1 ARG 183 H 0.14 0.07 0.10 -0.55 8.46 8.21 3h3kA1 ARG 183 HA 0.00 0.03 0.30 -0.75 4.34 3.91 3h3kA1 ARG 183 HB2 0.03 -0.03 0.09 -0.04 1.90 1.95 3h3kA1 ARG 183 HB3 0.00 0.02 -0.03 -0.04 1.80 1.75 3h3kA1 ARG 183 HG2 -0.03 0.27 -0.01 -0.04 1.67 1.86 3h3kA1 ARG 183 HG3 -0.01 -0.07 0.07 -0.04 1.67 1.62 3h3kA1 ARG 183 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.14 3h3kA1 ARG 183 HD3 -0.00 -0.02 0.00 -0.04 3.22 3.16 3h3kA1 ALA 184 H -0.12 0.08 0.15 -0.55 8.40 7.96 3h3kA1 ALA 184 HA -0.58 0.06 0.57 -0.75 4.34 3.64 3h3kA1 ALA 184 HB3 -0.19 -0.00 0.07 -0.04 1.41 1.25 3h3kA1 PRO 185 HA -0.14 -0.03 0.39 -0.51 4.44 4.16 3h3kA1 PRO 185 HB2 0.01 0.12 -0.06 -0.04 2.28 2.31 3h3kA1 PRO 185 HB3 -0.01 -0.03 0.09 -0.04 2.02 2.04 3h3kA1 PRO 185 HG2 0.01 0.08 0.06 -0.04 2.03 2.14 3h3kA1 PRO 185 HG3 0.01 0.00 0.08 -0.04 2.03 2.08 3h3kA1 PRO 185 HD2 -0.02 0.12 0.34 -0.04 3.68 4.08 3h3kA1 PRO 185 HD3 -0.03 0.03 0.17 -0.04 3.65 3.79 3h3kA1 HIS 186 H -0.00 0.05 0.14 -0.55 8.41 8.05 3h3kA1 HIS 186 HA 0.02 0.19 0.38 -0.75 4.63 4.47 3h3kA1 HIS 186 HB2 0.02 -0.07 0.12 -0.04 3.26 3.30 3h3kA1 HIS 186 HB3 0.02 0.10 0.01 -0.04 3.20 3.28 3h3kA1 HIS 186 HD2 0.03 -0.07 0.03 -0.04 6.97 6.92 3h3kA1 HIS 186 HE1 0.07 0.39 -0.14 -0.04 7.75 8.02 3h3kA1 LEU 187 H 0.05 0.09 0.15 -0.55 8.37 8.11 3h3kA1 LEU 187 HA -0.03 0.14 0.55 -0.75 4.35 4.26 3h3kA1 LEU 187 HB2 -0.09 -0.10 -0.07 -0.04 1.64 1.34 3h3kA1 LEU 187 HB3 -0.30 0.00 0.04 -0.04 1.64 1.34 3h3kA1 LEU 187 HG 0.02 0.06 0.02 -0.04 1.64 1.69 3h3kA1 LEU 187 HD13 0.09 -0.01 -0.16 -0.04 0.93 0.82 3h3kA1 LEU 187 HD23 0.09 0.02 -0.10 -0.04 0.89 0.86 3h3kA1 PRO 188 HA -0.04 0.21 0.54 -0.51 4.44 4.64 3h3kA1 PRO 188 HB2 -0.18 -0.13 -0.00 -0.04 2.28 1.92 3h3kA1 PRO 188 HB3 0.03 0.10 0.08 -0.04 2.02 2.20 3h3kA1 PRO 188 HG2 -0.40 0.06 0.05 -0.04 2.03 1.71 3h3kA1 PRO 188 HG3 -0.03 0.09 0.07 -0.04 2.03 2.12 3h3kA1 PRO 188 HD2 -0.78 0.03 0.16 -0.04 3.68 3.05 3h3kA1 PRO 188 HD3 -0.26 0.19 0.17 -0.04 3.65 3.72 3h3kA1 PRO 189 HA -0.04 0.04 0.24 -0.51 4.44 4.18 3h3kA1 PRO 189 HB2 0.03 -0.07 0.08 -0.04 2.28 2.27 3h3kA1 PRO 189 HB3 0.02 -0.01 -0.02 -0.04 2.02 1.97 3h3kA1 PRO 189 HG2 0.02 0.41 0.21 -0.04 2.03 2.63 3h3kA1 PRO 189 HG3 0.00 0.07 0.20 -0.04 2.03 2.27 3h3kA1 PRO 189 HD2 0.01 0.07 0.06 -0.04 3.68 3.78 3h3kA1 PRO 189 HD3 -0.01 0.15 0.26 -0.04 3.65 4.01 3h3kA1 ALA 190 H 0.01 0.18 -0.13 -0.55 8.40 7.92 3h3kA1 ALA 190 HA -0.03 0.05 0.39 -0.75 4.34 4.00 3h3kA1 ALA 190 HB3 0.04 0.04 -0.01 -0.04 1.41 1.44 3h3kA1 LEU 191 H -0.26 0.25 -0.25 -0.55 8.37 7.57 3h3kA1 LEU 191 HA -0.15 0.03 0.41 -0.75 4.35 3.89 3h3kA1 LEU 191 HB2 -0.56 0.11 0.02 -0.04 1.64 1.17 3h3kA1 LEU 191 HB3 -0.63 -0.02 -0.05 -0.04 1.64 0.90 3h3kA1 LEU 191 HG -1.27 -0.03 -0.04 -0.04 1.64 0.26 3h3kA1 LEU 191 HD13 -1.36 0.02 -0.08 -0.04 0.93 -0.53 3h3kA1 LEU 191 HD23 -0.59 -0.01 -0.14 -0.04 0.89 0.11 3h3kA1 GLU 192 H -0.15 0.62 -0.25 -0.55 8.60 8.28 3h3kA1 GLU 192 HA -0.09 0.01 0.42 -0.75 4.29 3.87 3h3kA1 GLU 192 HB2 -0.08 0.07 -0.13 -0.04 2.09 1.91 3h3kA1 GLU 192 HB3 -0.14 0.12 -0.05 -0.04 1.99 1.89 3h3kA1 GLU 192 HG2 -0.69 -0.03 -0.29 -0.04 2.34 1.29 3h3kA1 GLU 192 HG3 -0.32 -0.05 -0.06 -0.04 2.34 1.87 3h3kA1 VAL 193 H -0.10 0.53 -0.22 -0.55 8.24 7.91 3h3kA1 VAL 193 HA -0.01 0.04 0.38 -0.75 4.13 3.79 3h3kA1 VAL 193 HB -0.03 0.10 0.12 -0.04 2.12 2.27 3h3kA1 VAL 193 HG13 0.08 -0.01 -0.13 -0.04 0.97 0.87 3h3kA1 VAL 193 HG23 0.05 0.02 -0.03 -0.04 0.95 0.95 3h3kA1 ALA 194 H 0.04 0.54 -0.14 -0.55 8.40 8.30 3h3kA1 ALA 194 HA 0.27 -0.01 0.31 -0.75 4.34 4.15 3h3kA1 ALA 194 HB3 0.09 0.01 0.07 -0.04 1.41 1.54 3h3kA1 ARG 195 H 0.04 0.52 -0.38 -0.55 8.46 8.08 3h3kA1 ARG 195 HA -0.20 -0.03 0.35 -0.75 4.34 3.71 3h3kA1 ARG 195 HB2 0.02 0.15 0.10 -0.04 1.90 2.12 3h3kA1 ARG 195 HB3 -0.03 0.14 0.05 -0.04 1.80 1.92 3h3kA1 ARG 195 HG2 -0.09 -0.02 -0.13 -0.04 1.67 1.40 3h3kA1 ARG 195 HG3 -0.25 -0.08 0.05 -0.04 1.67 1.34 3h3kA1 ARG 195 HD2 -0.08 -0.06 -0.02 -0.04 3.22 3.01 3h3kA1 ARG 195 HD3 -0.05 0.00 -0.03 -0.04 3.22 3.10 3h3kA1 GLU 196 H -0.02 0.42 -0.32 -0.55 8.60 8.13 3h3kA1 GLU 196 HA -0.06 0.05 0.42 -0.75 4.29 3.95 3h3kA1 GLU 196 HB2 0.00 0.11 0.05 -0.04 2.09 2.20 3h3kA1 GLU 196 HB3 -0.04 -0.05 0.05 -0.04 1.99 1.91 3h3kA1 GLU 196 HG2 0.16 0.14 0.08 -0.04 2.34 2.68 3h3kA1 GLU 196 HG3 0.37 0.02 0.01 -0.04 2.34 2.69 3h3kA1 GLU 197 H -0.51 0.32 -0.21 -0.55 8.60 7.65 3h3kA1 GLU 197 HA -0.53 0.01 0.58 -0.75 4.29 3.59 3h3kA1 GLU 197 HB2 -2.96 0.02 0.04 -0.04 2.09 -0.85 3h3kA1 GLU 197 HB3 -0.79 0.13 0.09 -0.04 1.99 1.39 3h3kA1 GLU 197 HG2 -0.29 0.03 -0.03 -0.04 2.34 2.01 3h3kA1 GLU 197 HG3 -0.14 -0.03 -0.13 -0.04 2.34 2.01 3h3kA1 ILE 198 H -0.24 0.56 -0.04 -0.55 8.25 7.98 3h3kA1 ILE 198 HA -0.19 -0.01 0.36 -0.75 4.18 3.59 3h3kA1 ILE 198 HB -0.25 0.07 0.11 -0.04 1.89 1.77 3h3kA1 ILE 198 HG12 -0.17 -0.03 -0.05 -0.04 1.49 1.20 3h3kA1 ILE 198 HG13 -0.14 0.03 -0.01 -0.04 1.21 1.05 3h3kA1 ILE 198 HG23 -0.27 -0.01 -0.16 -0.04 0.93 0.45 3h3kA1 ILE 198 HD13 -0.13 -0.01 -0.16 -0.04 0.88 0.53 3h3kA1 ALA 199 H -0.14 0.66 -0.18 -0.55 8.40 8.19 3h3kA1 ALA 199 HA -0.11 -0.02 0.35 -0.75 4.34 3.81 3h3kA1 ALA 199 HB3 -0.06 0.02 0.08 -0.04 1.41 1.41 3h3kA1 TRP 200 H 0.05 0.31 -0.29 -0.55 7.97 7.49 3h3kA1 TRP 200 HA -0.11 0.16 0.38 -0.75 4.62 4.30 3h3kA1 TRP 200 HB2 -0.17 -0.02 -0.21 -0.04 3.23 2.78 3h3kA1 TRP 200 HB3 -0.26 -0.04 0.10 -0.04 3.23 3.00 3h3kA1 TRP 200 HD1 -0.09 0.20 -0.50 -0.04 7.22 6.78 3h3kA1 TRP 200 HE1 -0.10 0.05 -0.13 -0.04 10.20 9.98 3h3kA1 TRP 200 HE3 -0.22 0.05 -0.05 -0.04 7.59 7.33 3h3kA1 TRP 200 HZ2 -0.13 0.00 -0.16 -0.04 7.44 7.11 3h3kA1 TRP 200 HZ3 -0.10 -0.07 -0.17 -0.04 7.13 6.75 3h3kA1 TRP 200 HH2 -0.12 -0.16 -0.57 -0.04 7.19 6.29 3h3kA1 LEU 201 H -0.09 0.68 -0.08 -0.55 8.37 8.34 3h3kA1 LEU 201 HA -0.93 -0.04 0.31 -0.75 4.35 2.94 3h3kA1 LEU 201 HB2 -0.19 0.14 0.11 -0.04 1.64 1.66 3h3kA1 LEU 201 HB3 -0.11 -0.06 -0.08 -0.04 1.64 1.35 3h3kA1 LEU 201 HG 0.01 0.06 -0.03 -0.04 1.64 1.64 3h3kA1 LEU 201 HD13 -0.09 -0.03 -0.21 -0.04 0.93 0.56 3h3kA1 LEU 201 HD23 -0.20 -0.02 -0.05 -0.04 0.89 0.58 3h3kA1 LEU 202 H -0.16 0.48 -0.38 -0.55 8.37 7.77 3h3kA1 LEU 202 HA 0.12 -0.03 0.34 -0.75 4.35 4.03 3h3kA1 LEU 202 HB2 -0.09 0.23 0.11 -0.04 1.64 1.84 3h3kA1 LEU 202 HB3 -0.05 -0.06 -0.00 -0.04 1.64 1.48 3h3kA1 LEU 202 HG -0.14 0.13 -0.01 -0.04 1.64 1.58 3h3kA1 LEU 202 HD13 -0.11 -0.03 -0.09 -0.04 0.93 0.67 3h3kA1 LEU 202 HD23 -0.03 -0.03 -0.06 -0.04 0.89 0.73 3h3kA1 THR 203 H -0.24 0.46 -0.29 -0.55 8.28 7.67 3h3kA1 THR 203 HA -0.12 0.04 0.49 -0.75 4.39 4.05 3h3kA1 THR 203 HB -0.09 0.04 0.23 -0.04 4.32 4.46 3h3kA1 THR 203 HG23 -0.06 0.03 0.06 -0.04 1.22 1.21 3h3kA1 MET 204 H -0.40 0.48 -0.47 -0.55 8.47 7.53 3h3kA1 MET 204 HA -0.19 0.09 0.64 -0.75 4.52 4.31 3h3kA1 MET 204 HB2 -0.56 0.17 0.05 -0.04 2.15 1.77 3h3kA1 MET 204 HB3 -0.35 -0.12 0.09 -0.04 2.03 1.61 3h3kA1 MET 204 HG2 -1.25 0.20 -0.17 -0.04 2.63 1.36 3h3kA1 MET 204 HG3 -1.43 -0.11 -0.14 -0.04 2.56 0.84 3h3kA1 MET 204 HE3 -0.03 -0.03 -0.25 -0.04 2.10 1.75 3h3kA1 GLN 205 H -0.28 0.38 -0.28 -0.55 8.47 7.74 3h3kA1 GLN 205 HA -0.52 0.08 0.76 -0.75 4.36 3.93 3h3kA1 GLN 205 HB2 -0.75 -0.02 -0.02 -0.04 2.15 1.32 3h3kA1 GLN 205 HB3 -0.23 0.09 0.07 -0.04 2.02 1.91 3h3kA1 GLN 205 HG2 -0.24 -0.04 -0.44 -0.04 2.40 1.64 3h3kA1 GLN 205 HG3 -0.52 0.09 -0.36 -0.04 2.39 1.56 3h3kA1 GLN 205 HE21 0.06 0.16 0.11 -0.04 6.97 7.26 3h3kA1 GLN 205 HE22 -0.20 0.33 -0.02 -0.04 7.69 7.76 3h3kA1 ASP 206 H -0.40 0.68 0.24 -0.55 8.40 8.38 3h3kA1 ASP 206 HA 0.00 0.15 0.51 -0.75 4.63 4.53 3h3kA1 ASP 206 HB2 -0.37 0.06 0.07 -0.04 2.71 2.43 3h3kA1 ASP 206 HB3 -0.29 -0.07 0.19 -0.04 2.70 2.48 3h3kA1 PRO 207 HA -0.04 0.13 0.38 -0.51 4.44 4.40 3h3kA1 PRO 207 HB2 -0.00 -0.03 0.01 -0.04 2.28 2.21 3h3kA1 PRO 207 HB3 -0.01 0.04 0.09 -0.04 2.02 2.09 3h3kA1 PRO 207 HG2 -0.01 0.00 0.10 -0.04 2.03 2.08 3h3kA1 PRO 207 HG3 -0.03 0.15 0.12 -0.04 2.03 2.22 3h3kA1 PRO 207 HD2 0.01 -0.02 0.22 -0.04 3.68 3.85 3h3kA1 PRO 207 HD3 -0.01 0.41 0.34 -0.04 3.65 4.35 3h3kA1 ALA 208 H -0.00 0.06 -0.27 -0.55 8.40 7.64 3h3kA1 ALA 208 HA 0.02 0.14 0.39 -0.75 4.34 4.13 3h3kA1 ALA 208 HB3 0.03 -0.01 0.03 -0.04 1.41 1.42 3h3kA1 THR 209 H -0.00 0.08 -0.22 -0.55 8.28 7.59 3h3kA1 THR 209 HA 0.12 0.28 0.98 -0.75 4.39 5.01 3h3kA1 THR 209 HB 0.37 0.04 0.06 -0.04 4.32 4.75 3h3kA1 THR 209 HG23 0.12 -0.01 -0.18 -0.04 1.22 1.11 3h3kA1 GLY 210 H -0.05 0.50 0.05 -0.55 8.43 8.39 3h3kA1 GLY 210 HA2 -0.09 0.05 0.19 -0.51 4.01 3.65 3h3kA1 GLY 210 HA3 0.04 0.24 0.56 -0.51 4.01 4.34 3h3kA1 GLY 211 H -0.25 -0.07 -0.29 -0.55 8.43 7.27 3h3kA1 GLY 211 HA2 -1.41 0.10 0.42 -0.51 4.01 2.61 3h3kA1 GLY 211 HA3 -1.32 -0.02 0.22 -0.51 4.01 2.38 3h3kA1 VAL 212 H -0.96 0.13 0.18 -0.55 8.24 7.04 3h3kA1 VAL 212 HA -0.64 0.33 0.99 -0.75 4.13 4.06 3h3kA1 VAL 212 HB -0.56 -0.18 -0.24 -0.04 2.12 1.10 3h3kA1 VAL 212 HG13 -0.51 0.07 -0.25 -0.04 0.97 0.24 3h3kA1 VAL 212 HG23 -1.21 0.02 -0.15 -0.04 0.95 -0.44 3h3kA1 TYR 213 H -0.29 0.69 0.24 -0.55 8.29 8.38 3h3kA1 TYR 213 HA -0.15 -0.01 0.40 -0.75 4.56 4.05 3h3kA1 TYR 213 HB2 -0.18 0.03 0.07 -0.04 3.06 2.94 3h3kA1 TYR 213 HB3 -0.08 0.13 -0.01 -0.04 2.98 2.98 3h3kA1 TYR 213 HD2 -0.12 0.27 -0.06 -0.04 7.15 7.20 3h3kA1 TYR 213 HE2 -0.06 -0.01 -0.13 -0.04 6.85 6.61 3h3kA1 HIS 214 H 0.06 0.57 0.11 -0.55 8.41 8.60 3h3kA1 HIS 214 HA -0.23 -0.10 0.35 -0.75 4.63 3.90 3h3kA1 HIS 214 HB2 -0.40 0.14 0.11 -0.04 3.26 3.07 3h3kA1 HIS 214 HB3 -0.58 0.03 0.04 -0.04 3.20 2.64 3h3kA1 HIS 214 HD2 -0.76 0.04 -0.15 -0.04 6.97 6.06 3h3kA1 HIS 214 HE1 -0.05 -0.04 0.08 -0.04 7.75 7.69 3h3kA1 LYS 215 H 0.02 0.29 0.02 -0.55 8.42 8.19 3h3kA1 LYS 215 HA -0.02 0.12 0.63 -0.75 4.32 4.29 3h3kA1 LYS 215 HB2 -0.36 0.05 -0.00 -0.04 1.87 1.51 3h3kA1 LYS 215 HB3 -0.02 0.00 -0.04 -0.04 1.79 1.68 3h3kA1 LYS 215 HG2 0.04 -0.08 -0.19 -0.04 1.46 1.18 3h3kA1 LYS 215 HG3 0.00 -0.02 -0.18 -0.04 1.46 1.23 3h3kA1 LYS 215 HD2 0.04 -0.08 -0.20 -0.04 1.69 1.41 3h3kA1 LYS 215 HD3 0.39 0.11 -0.16 -0.04 1.68 1.98 3h3kA1 LYS 215 HE2 0.34 -0.02 -0.13 -0.04 2.99 3.14 3h3kA1 LYS 215 HE3 0.14 -0.04 -0.13 -0.04 2.99 2.92 3h3kA1 VAL 216 H -0.07 0.69 0.31 -0.55 8.24 8.61 3h3kA1 VAL 216 HA -0.04 0.29 0.86 -0.75 4.13 4.49 3h3kA1 VAL 216 HB 0.05 0.00 -0.05 -0.04 2.12 2.08 3h3kA1 VAL 216 HG13 0.20 0.03 0.09 -0.04 0.97 1.25 3h3kA1 VAL 216 HG23 -0.01 -0.01 -0.22 -0.04 0.95 0.67 3h3kA1 THR 217 H -0.07 0.64 0.28 -0.55 8.28 8.59 3h3kA1 THR 217 HA -0.15 0.12 0.81 -0.75 4.39 4.41 3h3kA1 THR 217 HB -0.14 -0.06 0.12 -0.04 4.32 4.19 3h3kA1 THR 217 HG23 -0.40 -0.07 -0.25 -0.04 1.22 0.46 3h3kA1 THR 218 H -0.06 0.04 0.11 -0.55 8.28 7.83 3h3kA1 THR 218 HA -0.00 0.44 0.81 -0.75 4.39 4.88 3h3kA1 THR 218 HB 0.02 -0.04 0.12 -0.04 4.32 4.37 3h3kA1 THR 218 HG23 0.06 0.04 -0.14 -0.04 1.22 1.14 3h3kA1 PRO 219 HA -0.01 0.04 0.50 -0.51 4.44 4.46 3h3kA1 PRO 219 HB2 0.01 -0.05 0.05 -0.04 2.28 2.25 3h3kA1 PRO 219 HB3 0.04 0.23 0.19 -0.04 2.02 2.44 3h3kA1 PRO 219 HG2 0.03 -0.01 0.09 -0.04 2.03 2.10 3h3kA1 PRO 219 HG3 0.04 0.05 0.05 -0.04 2.03 2.13 3h3kA1 PRO 219 HD2 0.01 0.01 0.20 -0.04 3.68 3.86 3h3kA1 PRO 219 HD3 0.02 0.46 0.25 -0.04 3.65 4.34 3h3kA1 SER 220 H -0.03 0.20 -0.19 -0.55 8.46 7.89 3h3kA1 SER 220 HA -0.19 0.04 0.48 -0.75 4.49 4.06 3h3kA1 SER 220 HB2 0.03 -0.04 0.10 -0.04 3.95 3.99 3h3kA1 SER 220 HB3 -0.00 0.06 -0.13 -0.04 3.93 3.81 3h3kA1 PHE 221 H 0.03 0.12 0.06 -0.55 8.34 7.99 3h3kA1 PHE 221 HA 0.03 0.07 0.57 -0.75 4.62 4.54 3h3kA1 PHE 221 HB2 0.02 -0.03 0.10 -0.04 3.15 3.19 3h3kA1 PHE 221 HB3 0.01 0.16 0.00 -0.04 3.06 3.20 3h3kA1 PHE 221 HD2 0.01 0.03 0.05 -0.04 7.28 7.32 3h3kA1 PHE 221 HE2 0.03 0.02 0.05 -0.04 7.38 7.43 3h3kA1 PHE 221 HZ -0.01 -0.10 0.06 -0.04 7.32 7.23 3h3kA1 PRO 222 HA 0.10 0.10 0.57 -0.51 4.44 4.70 3h3kA1 PRO 222 HB2 0.11 0.09 0.08 -0.04 2.28 2.52 3h3kA1 PRO 222 HB3 0.12 -0.02 0.12 -0.04 2.02 2.19 3h3kA1 PRO 222 HG2 0.11 0.12 0.02 -0.04 2.03 2.23 3h3kA1 PRO 222 HG3 0.25 0.04 0.08 -0.04 2.03 2.36 3h3kA1 PRO 222 HD2 0.21 -0.02 0.24 -0.04 3.68 4.07 3h3kA1 PRO 222 HD3 0.15 0.18 0.27 -0.04 3.65 4.20 3h3kA1 PRO 223 HA 0.05 0.06 0.50 -0.51 4.44 4.53 3h3kA1 PRO 223 HB2 0.04 -0.06 0.01 -0.04 2.28 2.22 3h3kA1 PRO 223 HB3 0.04 0.04 0.12 -0.04 2.02 2.17 3h3kA1 PRO 223 HG2 0.04 0.07 0.07 -0.04 2.03 2.16 3h3kA1 PRO 223 HG3 0.04 0.06 0.09 -0.04 2.03 2.19 3h3kA1 PRO 223 HD2 0.06 0.10 0.20 -0.04 3.68 4.00 3h3kA1 PRO 223 HD3 0.06 0.15 0.19 -0.04 3.65 4.02 3h3kA1 LEU 224 H 0.01 0.12 0.15 -0.55 8.37 8.10 3h3kA1 LEU 224 HA -0.10 0.12 0.40 -0.75 4.35 4.01 3h3kA1 LEU 224 HB2 0.00 -0.07 0.12 -0.04 1.64 1.64 3h3kA1 LEU 224 HB3 -0.04 0.07 -0.11 -0.04 1.64 1.52 3h3kA1 LEU 224 HG -0.08 -0.04 0.03 -0.04 1.64 1.51 3h3kA1 LEU 224 HD13 0.02 0.06 -0.07 -0.04 0.93 0.89 3h3kA1 LEU 224 HD23 -0.52 0.02 -0.03 -0.04 0.89 0.32 3h3kA1 ASP 225 H 0.01 -0.09 -0.61 -0.55 8.40 7.17 3h3kA1 ASP 225 HA 0.01 0.21 0.26 -0.75 4.63 4.35 3h3kA1 ASP 225 HB2 0.02 -0.12 -0.03 -0.04 2.71 2.54 3h3kA1 ASP 225 HB3 0.02 -0.01 -0.10 -0.04 2.70 2.57 3h3kA1 THR 226 H 0.04 0.37 -0.38 -0.55 8.28 7.75 3h3kA1 THR 226 HA 0.04 -0.03 0.29 -0.75 4.39 3.94 3h3kA1 THR 226 HB 0.17 0.04 -0.00 -0.04 4.32 4.49 3h3kA1 THR 226 HG23 0.07 0.07 -0.14 -0.04 1.22 1.17 3h3kA1 ARG 227 H 0.02 0.06 0.19 -0.55 8.46 8.18 3h3kA1 ARG 227 HA 0.03 0.24 0.63 -0.75 4.34 4.48 3h3kA1 ARG 227 HB2 -0.03 -0.12 0.13 -0.04 1.90 1.84 3h3kA1 ARG 227 HB3 -0.06 -0.05 0.07 -0.04 1.80 1.72 3h3kA1 ARG 227 HG2 0.04 0.11 0.05 -0.04 1.67 1.83 3h3kA1 ARG 227 HG3 0.02 0.06 0.08 -0.04 1.67 1.79 3h3kA1 ARG 227 HD2 0.00 -0.11 0.03 -0.04 3.22 3.10 3h3kA1 ARG 227 HD3 0.02 0.06 0.04 -0.04 3.22 3.30 3h3kA1 PRO 228 HA -1.20 0.07 0.35 -0.51 4.44 3.15 3h3kA1 PRO 228 HB2 -0.50 0.03 0.01 -0.04 2.28 1.78 3h3kA1 PRO 228 HB3 -0.70 0.09 0.11 -0.04 2.02 1.47 3h3kA1 PRO 228 HG2 -0.85 -0.00 0.13 -0.04 2.03 1.27 3h3kA1 PRO 228 HG3 -0.38 0.18 0.11 -0.04 2.03 1.90 3h3kA1 PRO 228 HD2 -0.12 0.10 0.24 -0.04 3.68 3.86 3h3kA1 PRO 228 HD3 -0.02 0.19 0.20 -0.04 3.65 3.98 3h3kA1 GLU 229 H -0.28 0.17 -0.10 -0.55 8.60 7.83 3h3kA1 GLU 229 HA -0.25 0.06 0.46 -0.75 4.29 3.81 3h3kA1 GLU 229 HB2 -0.06 0.02 -0.01 -0.04 2.09 2.00 3h3kA1 GLU 229 HB3 -0.05 0.17 -0.03 -0.04 1.99 2.04 3h3kA1 GLU 229 HG2 -0.06 0.01 -0.21 -0.04 2.34 2.03 3h3kA1 GLU 229 HG3 -0.01 -0.04 -0.04 -0.04 2.34 2.21 3h3kA1 ASP 230 H -0.14 0.11 -0.43 -0.55 8.40 7.39 3h3kA1 ASP 230 HA -0.07 0.10 0.60 -0.75 4.63 4.51 3h3kA1 ASP 230 HB2 -0.04 0.10 0.05 -0.04 2.71 2.78 3h3kA1 ASP 230 HB3 -0.03 -0.05 0.06 -0.04 2.70 2.65 3h3kA1 ASP 231 H -0.21 0.35 -0.33 -0.55 8.40 7.66 3h3kA1 ASP 231 HA -0.01 -0.07 0.50 -0.75 4.63 4.30 3h3kA1 ASP 231 HB2 0.03 0.02 0.07 -0.04 2.71 2.79 3h3kA1 ASP 231 HB3 -0.24 0.20 0.24 -0.04 2.70 2.86 3h3kA1 ASP 232 H -0.01 0.09 0.25 -0.55 8.40 8.19 3h3kA1 ASP 232 HA -0.04 0.20 0.69 -0.75 4.63 4.73 3h3kA1 ASP 232 HB2 -0.01 -0.02 0.08 -0.04 2.71 2.71 3h3kA1 ASP 232 HB3 -0.01 -0.05 0.12 -0.04 2.70 2.71 3h3kA1 ALA 233 H 0.03 -0.03 -0.01 -0.55 8.40 7.84 3h3kA1 ALA 233 HA 0.02 0.07 0.52 -0.75 4.34 4.19 3h3kA1 ALA 233 HB3 0.04 -0.01 0.09 -0.04 1.41 1.49 3h3kA1 PRO 234 HA 0.02 0.06 0.42 -0.51 4.44 4.43 3h3kA1 PRO 234 HB2 0.01 0.08 -0.04 -0.04 2.28 2.30 3h3kA1 PRO 234 HB3 0.01 0.02 0.13 -0.04 2.02 2.13 3h3kA1 PRO 234 HG2 0.02 -0.00 0.10 -0.04 2.03 2.11 3h3kA1 PRO 234 HG3 0.01 0.02 0.10 -0.04 2.03 2.12 3h3kA1 PRO 234 HD2 0.02 0.00 0.25 -0.04 3.68 3.92 3h3kA1 PRO 234 HD3 0.01 0.14 0.22 -0.04 3.65 3.99 3h3kA1 LEU 235 H 0.02 0.16 0.13 -0.55 8.37 8.13 3h3kA1 LEU 235 HA 0.01 0.14 0.56 -0.75 4.35 4.30 3h3kA1 LEU 235 HB2 0.01 0.02 -0.08 -0.04 1.64 1.55 3h3kA1 LEU 235 HB3 -0.00 -0.02 -0.15 -0.04 1.64 1.43 3h3kA1 LEU 235 HG 0.06 -0.01 -0.11 -0.04 1.64 1.54 3h3kA1 LEU 235 HD13 0.06 0.05 -0.12 -0.04 0.93 0.88 3h3kA1 LEU 235 HD23 0.00 -0.00 -0.22 -0.04 0.89 0.63 3h3kA1 VAL 236 H -0.01 0.86 0.30 -0.55 8.24 8.85 3h3kA1 VAL 236 HA 0.02 0.19 1.02 -0.75 4.13 4.61 3h3kA1 VAL 236 HB 0.05 0.00 0.02 -0.04 2.12 2.15 3h3kA1 VAL 236 HG13 0.19 -0.00 -0.27 -0.04 0.97 0.85 3h3kA1 VAL 236 HG23 0.06 0.01 -0.20 -0.04 0.95 0.78 3h3kA1 LEU 237 H -0.03 0.58 0.07 -0.55 8.37 8.44 3h3kA1 LEU 237 HA -0.05 0.21 0.93 -0.75 4.35 4.69 3h3kA1 LEU 237 HB2 -0.22 -0.03 -0.08 -0.04 1.64 1.27 3h3kA1 LEU 237 HB3 -0.41 0.01 -0.03 -0.04 1.64 1.16 3h3kA1 LEU 237 HG -0.17 -0.04 -0.16 -0.04 1.64 1.23 3h3kA1 LEU 237 HD13 -0.60 0.00 -0.19 -0.04 0.93 0.11 3h3kA1 LEU 237 HD23 -0.23 0.03 -0.09 -0.04 0.89 0.56 3h3kA1 SER 238 H 0.05 0.43 0.26 -0.55 8.46 8.65 3h3kA1 SER 238 HA 0.08 0.06 0.55 -0.75 4.49 4.42 3h3kA1 SER 238 HB2 0.12 -0.11 0.13 -0.04 3.95 4.06 3h3kA1 SER 238 HB3 0.36 0.05 0.09 -0.04 3.93 4.39 3h3kA1 PRO 239 HA 0.26 0.04 0.36 -0.51 4.44 4.58 3h3kA1 PRO 239 HB2 0.18 0.07 0.03 -0.04 2.28 2.52 3h3kA1 PRO 239 HB3 0.15 0.02 0.16 -0.04 2.02 2.31 3h3kA1 PRO 239 HG2 -0.02 0.04 0.12 -0.04 2.03 2.13 3h3kA1 PRO 239 HG3 0.19 0.07 0.13 -0.04 2.03 2.38 3h3kA1 PRO 239 HD2 0.12 0.10 0.22 -0.04 3.68 4.08 3h3kA1 PRO 239 HD3 -0.11 0.12 0.28 -0.04 3.65 3.89 3h3kA1 ILE 240 H -0.00 0.08 0.14 -0.55 8.25 7.92 3h3kA1 ILE 240 HA -0.32 0.20 0.47 -0.75 4.18 3.78 3h3kA1 ILE 240 HB -0.14 -0.02 0.06 -0.04 1.89 1.75 3h3kA1 ILE 240 HG12 -0.91 0.00 -0.54 -0.04 1.49 0.00 3h3kA1 ILE 240 HG13 -0.91 -0.00 -0.09 -0.04 1.21 0.17 3h3kA1 ILE 240 HG23 -0.75 -0.01 -0.17 -0.04 0.93 -0.05 3h3kA1 ILE 240 HD13 -0.42 -0.01 -0.07 -0.04 0.88 0.34 3h3kA1 SER 241 H -0.27 0.47 0.32 -0.55 8.46 8.43 3h3kA1 SER 241 HA 0.13 0.24 0.80 -0.75 4.49 4.91 3h3kA1 SER 241 HB2 0.19 -0.01 0.16 -0.04 3.95 4.24 3h3kA1 SER 241 HB3 0.14 0.19 -0.08 -0.04 3.93 4.14 3h3kA1 TYR 242 H 0.34 0.33 0.18 -0.55 8.29 8.59 3h3kA1 TYR 242 HA 0.27 0.14 0.49 -0.75 4.56 4.71 3h3kA1 TYR 242 HB2 0.30 0.13 0.21 -0.04 3.06 3.66 3h3kA1 TYR 242 HB3 0.16 -0.03 0.13 -0.04 2.98 3.20 3h3kA1 TYR 242 HD2 0.21 0.03 -0.21 -0.04 7.15 7.14 3h3kA1 TYR 242 HE2 0.07 0.18 -0.04 -0.04 6.85 7.02 3h3kA1 ALA 243 H 0.27 0.17 -0.01 -0.55 8.40 8.28 3h3kA1 ALA 243 HA 0.20 0.04 0.35 -0.75 4.34 4.18 3h3kA1 ALA 243 HB3 0.23 0.04 0.07 -0.04 1.41 1.71 3h3kA1 ALA 244 H 0.04 0.08 -0.29 -0.55 8.40 7.69 3h3kA1 ALA 244 HA -0.12 0.02 0.40 -0.75 4.34 3.88 3h3kA1 ALA 244 HB3 -0.21 0.07 -0.04 -0.04 1.41 1.18 3h3kA1 THR 245 H -0.32 0.47 -0.13 -0.55 8.28 7.75 3h3kA1 THR 245 HA -0.40 0.07 0.43 -0.75 4.39 3.74 3h3kA1 THR 245 HB -0.52 0.08 0.17 -0.04 4.32 4.01 3h3kA1 THR 245 HG23 -0.36 0.03 0.02 -0.04 1.22 0.87 3h3kA1 ALA 246 H -0.19 0.55 -0.13 -0.55 8.40 8.09 3h3kA1 ALA 246 HA -0.14 0.08 0.42 -0.75 4.34 3.94 3h3kA1 ALA 246 HB3 -0.09 0.02 -0.07 -0.04 1.41 1.23 3h3kA1 THR 247 H -0.06 0.59 -0.05 -0.55 8.28 8.21 3h3kA1 THR 247 HA -0.38 -0.00 0.39 -0.75 4.39 3.64 3h3kA1 THR 247 HB 0.01 -0.04 0.06 -0.04 4.32 4.31 3h3kA1 THR 247 HG23 0.22 0.01 0.06 -0.04 1.22 1.47 3h3kA1 PHE 248 H -0.04 0.55 -0.25 -0.55 8.34 8.05 3h3kA1 PHE 248 HA -0.25 -0.00 0.47 -0.75 4.62 4.09 3h3kA1 PHE 248 HB2 -0.27 0.00 0.04 -0.04 3.15 2.89 3h3kA1 PHE 248 HB3 -0.27 0.10 0.14 -0.04 3.06 2.99 3h3kA1 PHE 248 HD2 -0.26 0.01 -0.17 -0.04 7.28 6.83 3h3kA1 PHE 248 HE2 -0.21 0.13 -0.39 -0.04 7.38 6.87 3h3kA1 PHE 248 HZ -0.18 0.01 -0.10 -0.04 7.32 7.01 3h3kA1 CYS 249 H -0.01 0.51 -0.21 -0.55 8.50 8.24 3h3kA1 CYS 249 HA -0.14 0.01 0.43 -0.75 4.58 4.13 3h3kA1 CYS 249 HB2 0.02 0.08 0.14 -0.04 2.97 3.17 3h3kA1 CYS 249 HB3 -0.11 0.11 0.24 -0.04 2.97 3.18 3h3kA1 ALA 250 H -0.50 0.52 -0.13 -0.55 8.40 7.74 3h3kA1 ALA 250 HA -0.53 0.04 0.31 -0.75 4.34 3.41 3h3kA1 ALA 250 HB3 -1.92 -0.00 -0.09 -0.04 1.41 -0.65 3h3kA1 ALA 251 H -0.63 0.53 -0.19 -0.55 8.40 7.57 3h3kA1 ALA 251 HA -0.16 -0.01 0.37 -0.75 4.34 3.79 3h3kA1 ALA 251 HB3 -0.25 0.01 0.09 -0.04 1.41 1.21 3h3kA1 MET 252 H -0.49 0.75 -0.12 -0.55 8.47 8.06 3h3kA1 MET 252 HA -0.31 -0.01 0.51 -0.75 4.52 3.95 3h3kA1 MET 252 HB2 -0.54 0.08 0.11 -0.04 2.15 1.76 3h3kA1 MET 252 HB3 -0.37 0.08 0.04 -0.04 2.03 1.74 3h3kA1 MET 252 HG2 -1.51 0.16 -0.02 -0.04 2.63 1.21 3h3kA1 MET 252 HG3 -1.34 -0.03 -0.10 -0.04 2.56 1.05 3h3kA1 MET 252 HE3 -0.38 0.01 -0.17 -0.04 2.10 1.51 3h3kA1 ALA 253 H -0.27 0.65 -0.12 -0.55 8.40 8.11 3h3kA1 ALA 253 HA -0.14 0.01 0.41 -0.75 4.34 3.87 3h3kA1 ALA 253 HB3 -0.22 0.03 -0.04 -0.04 1.41 1.14 3h3kA1 HIS 254 H -0.03 0.58 -0.12 -0.55 8.41 8.30 3h3kA1 HIS 254 HA -0.00 0.05 0.48 -0.75 4.63 4.40 3h3kA1 HIS 254 HB2 0.01 0.09 0.11 -0.04 3.26 3.44 3h3kA1 HIS 254 HB3 0.00 0.07 0.05 -0.04 3.20 3.29 3h3kA1 HIS 254 HD2 0.07 -0.06 -0.01 -0.04 6.97 6.93 3h3kA1 HIS 254 HE1 0.17 -0.01 -0.06 -0.04 7.75 7.80 3h3kA1 ALA 255 H 0.01 0.53 -0.23 -0.55 8.40 8.17 3h3kA1 ALA 255 HA 0.19 -0.03 0.37 -0.75 4.34 4.12 3h3kA1 ALA 255 HB3 -0.07 0.02 0.06 -0.04 1.41 1.37 3h3kA1 ALA 256 H -0.02 0.63 -0.21 -0.55 8.40 8.25 3h3kA1 ALA 256 HA 0.01 -0.07 0.44 -0.75 4.34 3.96 3h3kA1 ALA 256 HB3 -0.04 0.02 0.06 -0.04 1.41 1.41 3h3kA1 LEU 257 H 0.05 0.38 -0.29 -0.55 8.37 7.97 3h3kA1 LEU 257 HA 0.03 0.05 0.54 -0.75 4.35 4.22 3h3kA1 LEU 257 HB2 0.07 0.11 0.15 -0.04 1.64 1.92 3h3kA1 LEU 257 HB3 0.05 -0.03 -0.05 -0.04 1.64 1.57 3h3kA1 LEU 257 HG -0.03 0.00 0.05 -0.04 1.64 1.63 3h3kA1 LEU 257 HD13 -0.03 0.04 -0.15 -0.04 0.93 0.74 3h3kA1 LEU 257 HD23 -0.01 0.03 0.07 -0.04 0.89 0.94 3h3kA1 VAL 258 H 0.16 0.44 -0.06 -0.55 8.24 8.22 3h3kA1 VAL 258 HA 0.11 0.06 0.26 -0.75 4.13 3.82 3h3kA1 VAL 258 HB 0.05 -0.00 0.08 -0.04 2.12 2.21 3h3kA1 VAL 258 HG13 -0.11 -0.02 -0.08 -0.04 0.97 0.72 3h3kA1 VAL 258 HG23 0.21 0.06 -0.00 -0.04 0.95 1.18 3h3kA1 TYR 259 H 0.26 0.61 -0.18 -0.55 8.29 8.43 3h3kA1 TYR 259 HA 0.25 0.08 0.46 -0.75 4.56 4.60 3h3kA1 TYR 259 HB2 0.01 0.22 0.01 -0.04 3.06 3.26 3h3kA1 TYR 259 HB3 0.04 -0.12 0.07 -0.04 2.98 2.93 3h3kA1 TYR 259 HD2 -0.01 0.07 0.00 -0.04 7.15 7.18 3h3kA1 TYR 259 HE2 -0.10 0.01 -0.09 -0.04 6.85 6.63 3h3kA1 ARG 260 H 0.11 0.41 -0.53 -0.55 8.46 7.89 3h3kA1 ARG 260 HA 0.04 -0.07 0.26 -0.75 4.34 3.82 3h3kA1 ARG 260 HB2 0.03 0.22 0.18 -0.04 1.90 2.29 3h3kA1 ARG 260 HB3 -0.01 0.06 0.11 -0.04 1.80 1.93 3h3kA1 ARG 260 HG2 -0.02 -0.05 -0.06 -0.04 1.67 1.50 3h3kA1 ARG 260 HG3 -0.00 -0.11 0.05 -0.04 1.67 1.57 3h3kA1 ARG 260 HD2 0.00 0.07 0.05 -0.04 3.22 3.31 3h3kA1 ARG 260 HD3 -0.01 -0.08 0.01 -0.04 3.22 3.11 3h3kA1 PRO 261 HA -0.16 0.10 0.57 -0.51 4.44 4.45 3h3kA1 PRO 261 HB2 -0.56 0.00 0.07 -0.04 2.28 1.75 3h3kA1 PRO 261 HB3 -0.23 -0.02 0.08 -0.04 2.02 1.81 3h3kA1 PRO 261 HG2 -0.93 0.06 -0.06 -0.04 2.03 1.06 3h3kA1 PRO 261 HG3 -0.24 0.02 0.03 -0.04 2.03 1.79 3h3kA1 PRO 261 HD2 -0.02 0.24 -0.21 -0.04 3.68 3.65 3h3kA1 PRO 261 HD3 -0.07 0.12 0.07 -0.04 3.65 3.74 3h3kA1 PHE 262 H 0.05 0.43 -0.55 -0.55 8.34 7.71 3h3kA1 PHE 262 HA 0.01 0.17 0.87 -0.75 4.62 4.91 3h3kA1 PHE 262 HB2 -0.01 -0.01 0.05 -0.04 3.15 3.14 3h3kA1 PHE 262 HB3 0.00 -0.04 -0.05 -0.04 3.06 2.93 3h3kA1 PHE 262 HD2 -0.10 0.09 0.01 -0.04 7.28 7.24 3h3kA1 PHE 262 HE2 0.01 0.03 -0.01 -0.04 7.38 7.37 3h3kA1 PHE 262 HZ 0.10 -0.01 -0.02 -0.04 7.32 7.34 3h3kA1 ASP 263 H 0.24 0.78 0.09 -0.55 8.40 8.96 3h3kA1 ASP 263 HA 0.08 0.15 0.66 -0.75 4.63 4.77 3h3kA1 ASP 263 HB2 0.18 0.12 -0.13 -0.04 2.71 2.83 3h3kA1 ASP 263 HB3 0.13 -0.05 0.17 -0.04 2.70 2.92 3h3kA1 PRO 264 HA 0.02 0.13 0.44 -0.51 4.44 4.52 3h3kA1 PRO 264 HB2 0.00 -0.04 0.01 -0.04 2.28 2.21 3h3kA1 PRO 264 HB3 0.00 0.05 0.10 -0.04 2.02 2.13 3h3kA1 PRO 264 HG2 0.00 0.00 0.03 -0.04 2.03 2.02 3h3kA1 PRO 264 HG3 -0.00 0.29 0.08 -0.04 2.03 2.36 3h3kA1 PRO 264 HD2 0.02 0.05 0.08 -0.04 3.68 3.79 3h3kA1 PRO 264 HD3 0.04 0.22 -0.31 -0.04 3.65 3.56 3h3kA1 ALA 265 H 0.00 0.15 -0.21 -0.55 8.40 7.80 3h3kA1 ALA 265 HA -0.01 0.09 0.49 -0.75 4.34 4.15 3h3kA1 ALA 265 HB3 -0.01 0.02 0.04 -0.04 1.41 1.41 3h3kA1 LEU 266 H -0.03 0.12 -0.14 -0.55 8.37 7.78 3h3kA1 LEU 266 HA -0.09 0.05 0.44 -0.75 4.35 4.00 3h3kA1 LEU 266 HB2 -0.12 -0.02 0.08 -0.04 1.64 1.55 3h3kA1 LEU 266 HB3 -0.10 0.18 0.12 -0.04 1.64 1.79 3h3kA1 LEU 266 HG -0.33 0.01 -0.27 -0.04 1.64 1.01 3h3kA1 LEU 266 HD13 -0.20 -0.01 -0.05 -0.04 0.93 0.63 3h3kA1 LEU 266 HD23 -0.63 0.00 -0.04 -0.04 0.89 0.18 3h3kA1 SER 267 H -0.00 0.58 -0.15 -0.55 8.46 8.34 3h3kA1 SER 267 HA -0.01 0.02 0.32 -0.75 4.49 4.06 3h3kA1 SER 267 HB2 0.10 -0.05 -0.22 -0.04 3.95 3.74 3h3kA1 SER 267 HB3 0.03 0.01 0.08 -0.04 3.93 4.01 3h3kA1 SER 268 H -0.01 0.58 -0.11 -0.55 8.46 8.37 3h3kA1 SER 268 HA -0.01 0.02 0.47 -0.75 4.49 4.22 3h3kA1 SER 268 HB2 -0.01 0.03 0.14 -0.04 3.95 4.08 3h3kA1 SER 268 HB3 -0.01 0.08 0.17 -0.04 3.93 4.13 3h3kA1 CYS 269 H -0.04 0.52 -0.24 -0.55 8.50 8.20 3h3kA1 CYS 269 HA -0.03 -0.01 0.49 -0.75 4.58 4.28 3h3kA1 CYS 269 HB2 -0.04 -0.00 0.11 -0.04 2.97 2.99 3h3kA1 CYS 269 HB3 -0.06 0.09 0.21 -0.04 2.97 3.17 3h3kA1 CYS 270 H -0.08 0.73 -0.08 -0.55 8.50 8.52 3h3kA1 CYS 270 HA -0.14 -0.00 0.50 -0.75 4.58 4.18 3h3kA1 CYS 270 HB2 -0.10 0.11 0.11 -0.04 2.97 3.05 3h3kA1 CYS 270 HB3 -0.17 0.07 0.04 -0.04 2.97 2.87 3h3kA1 ALA 271 H -0.05 0.59 -0.12 -0.55 8.40 8.27 3h3kA1 ALA 271 HA -0.07 0.02 0.41 -0.75 4.34 3.94 3h3kA1 ALA 271 HB3 -0.03 0.04 0.10 -0.04 1.41 1.49 3h3kA1 ASP 272 H -0.02 0.52 -0.15 -0.55 8.40 8.20 3h3kA1 ASP 272 HA 0.01 0.01 0.47 -0.75 4.63 4.38 3h3kA1 ASP 272 HB2 -0.01 0.13 0.14 -0.04 2.71 2.94 3h3kA1 ASP 272 HB3 0.01 -0.05 0.03 -0.04 2.70 2.65 3h3kA1 ALA 273 H -0.02 0.50 -0.18 -0.55 8.40 8.15 3h3kA1 ALA 273 HA 0.07 0.01 0.46 -0.75 4.34 4.13 3h3kA1 ALA 273 HB3 0.10 0.04 0.09 -0.04 1.41 1.59 3h3kA1 ALA 274 H -0.06 0.66 -0.20 -0.55 8.40 8.25 3h3kA1 ALA 274 HA -0.02 -0.03 0.49 -0.75 4.34 4.03 3h3kA1 ALA 274 HB3 -0.14 0.03 0.08 -0.04 1.41 1.33 3h3kA1 ARG 275 H 0.02 0.47 -0.22 -0.55 8.46 8.17 3h3kA1 ARG 275 HA 0.13 -0.02 0.44 -0.75 4.34 4.14 3h3kA1 ARG 275 HB2 0.05 0.15 0.19 -0.04 1.90 2.26 3h3kA1 ARG 275 HB3 0.10 -0.06 -0.00 -0.04 1.80 1.79 3h3kA1 ARG 275 HG2 0.14 -0.08 0.03 -0.04 1.67 1.72 3h3kA1 ARG 275 HG3 0.03 0.14 0.06 -0.04 1.67 1.86 3h3kA1 ARG 275 HD2 0.08 -0.03 -0.01 -0.04 3.22 3.22 3h3kA1 ARG 275 HD3 0.12 -0.05 -0.01 -0.04 3.22 3.23 3h3kA1 ARG 276 H 0.08 0.52 -0.14 -0.55 8.46 8.36 3h3kA1 ARG 276 HA 0.10 0.01 0.53 -0.75 4.34 4.22 3h3kA1 ARG 276 HB2 0.05 0.12 0.15 -0.04 1.90 2.18 3h3kA1 ARG 276 HB3 0.04 -0.05 0.02 -0.04 1.80 1.77 3h3kA1 ARG 276 HG2 0.05 -0.08 -0.00 -0.04 1.67 1.60 3h3kA1 ARG 276 HG3 0.04 0.27 0.06 -0.04 1.67 2.00 3h3kA1 ARG 276 HD2 0.02 -0.00 -0.05 -0.04 3.22 3.16 3h3kA1 ARG 276 HD3 0.02 -0.05 -0.04 -0.04 3.22 3.11 3h3kA1 ALA 277 H 0.11 0.58 -0.09 -0.55 8.40 8.44 3h3kA1 ALA 277 HA -0.01 0.19 0.58 -0.75 4.34 4.34 3h3kA1 ALA 277 HB3 0.10 0.04 0.15 -0.04 1.41 1.66 3h3kA1 TYR 278 H 0.22 0.60 -0.12 -0.55 8.29 8.44 3h3kA1 TYR 278 HA 0.08 -0.04 0.42 -0.75 4.56 4.27 3h3kA1 TYR 278 HB2 0.05 0.12 0.11 -0.04 3.06 3.29 3h3kA1 TYR 278 HB3 0.19 0.08 0.06 -0.04 2.98 3.26 3h3kA1 TYR 278 HD2 0.12 0.03 -0.15 -0.04 7.15 7.10 3h3kA1 TYR 278 HE2 0.17 -0.02 -0.09 -0.04 6.85 6.86 3h3kA1 ALA 279 H 0.23 0.52 -0.18 -0.55 8.40 8.42 3h3kA1 ALA 279 HA 0.16 -0.03 0.51 -0.75 4.34 4.23 3h3kA1 ALA 279 HB3 0.13 0.05 0.10 -0.04 1.41 1.65 3h3kA1 TRP 280 H 0.26 0.44 -0.32 -0.55 7.97 7.80 3h3kA1 TRP 280 HA 0.10 0.04 0.49 -0.75 4.62 4.50 3h3kA1 TRP 280 HB2 -0.10 0.16 -0.04 -0.04 3.23 3.20 3h3kA1 TRP 280 HB3 -0.16 0.15 0.04 -0.04 3.23 3.22 3h3kA1 TRP 280 HD1 -0.16 0.14 -0.15 -0.04 7.22 7.01 3h3kA1 TRP 280 HE1 -0.47 -0.04 -0.07 -0.04 10.20 9.59 3h3kA1 TRP 280 HE3 -0.27 0.12 -0.44 -0.04 7.59 6.96 3h3kA1 TRP 280 HZ2 -0.34 0.00 -0.14 -0.04 7.44 6.93 3h3kA1 TRP 280 HZ3 -0.09 -0.07 -0.09 -0.04 7.13 6.84 3h3kA1 TRP 280 HH2 0.00 -0.06 -0.18 -0.04 7.19 6.91 3h3kA1 LEU 281 H 0.15 0.50 -0.10 -0.55 8.37 8.38 3h3kA1 LEU 281 HA 0.08 -0.04 0.38 -0.75 4.35 4.01 3h3kA1 LEU 281 HB2 -0.42 0.20 0.15 -0.04 1.64 1.53 3h3kA1 LEU 281 HB3 -0.22 -0.09 -0.00 -0.04 1.64 1.28 3h3kA1 LEU 281 HG -0.10 0.26 -0.04 -0.04 1.64 1.71 3h3kA1 LEU 281 HD13 -0.30 -0.04 -0.04 -0.04 0.93 0.51 3h3kA1 LEU 281 HD23 -0.73 -0.05 -0.05 -0.04 0.89 0.02 3h3kA1 GLY 282 H -0.05 0.44 -0.29 -0.55 8.43 7.98 3h3kA1 GLY 282 HA2 -0.02 -0.03 0.36 -0.51 4.01 3.82 3h3kA1 GLY 282 HA3 0.00 0.01 0.28 -0.51 4.01 3.80 3h3kA1 ALA 283 H -0.09 0.36 -0.37 -0.55 8.40 7.76 3h3kA1 ALA 283 HA -0.18 0.07 0.68 -0.75 4.34 4.16 3h3kA1 ALA 283 HB3 -0.24 -0.01 0.11 -0.04 1.41 1.23 3h3kA1 HIS 284 H -0.16 0.42 -0.29 -0.55 8.41 7.84 3h3kA1 HIS 284 HA -0.30 0.10 0.97 -0.75 4.63 4.64 3h3kA1 HIS 284 HB2 -1.22 0.08 -0.01 -0.04 3.26 2.06 3h3kA1 HIS 284 HB3 -0.62 -0.08 0.04 -0.04 3.20 2.50 3h3kA1 HIS 284 HD2 -0.32 -0.07 -0.00 -0.04 6.97 6.54 3h3kA1 HIS 284 HE1 -0.61 0.02 -0.02 -0.04 7.75 7.09 3h3kA1 GLU 285 H -0.04 0.08 0.15 -0.55 8.60 8.25 3h3kA1 GLU 285 HA -0.06 0.13 0.54 -0.75 4.29 4.15 3h3kA1 GLU 285 HB2 -0.00 -0.02 0.06 -0.04 2.09 2.09 3h3kA1 GLU 285 HB3 -0.04 -0.01 -0.05 -0.04 1.99 1.85 3h3kA1 GLU 285 HG2 -0.04 0.01 0.01 -0.04 2.34 2.28 3h3kA1 GLU 285 HG3 -0.06 0.03 0.01 -0.04 2.34 2.28 3h3kA1 MET 286 H -0.18 0.15 0.11 -0.55 8.47 8.00 3h3kA1 MET 286 HA -0.85 0.08 0.53 -0.75 4.52 3.53 3h3kA1 MET 286 HB2 -0.21 0.00 0.23 -0.04 2.15 2.13 3h3kA1 MET 286 HB3 -0.31 -0.06 0.12 -0.04 2.03 1.73 3h3kA1 MET 286 HG2 -1.35 0.04 -0.02 -0.04 2.63 1.25 3h3kA1 MET 286 HG3 -0.38 0.09 0.05 -0.04 2.56 2.29 3h3kA1 MET 286 HE3 0.10 0.03 -0.06 -0.04 2.10 2.13 3h3kA1 GLN 287 H 0.05 0.41 0.15 -0.55 8.47 8.53 3h3kA1 GLN 287 HA 0.02 0.16 0.70 -0.75 4.36 4.48 3h3kA1 GLN 287 HB2 0.06 -0.04 -0.02 -0.04 2.15 2.12 3h3kA1 GLN 287 HB3 0.14 -0.02 0.14 -0.04 2.02 2.24 3h3kA1 GLN 287 HG2 0.09 -0.04 -0.00 -0.04 2.40 2.40 3h3kA1 GLN 287 HG3 0.08 0.14 -0.23 -0.04 2.39 2.34 3h3kA1 GLN 287 HE21 0.13 -0.11 0.02 -0.04 6.97 6.98 3h3kA1 GLN 287 HE22 0.09 0.39 0.04 -0.04 7.69 8.17 3h3kA1 PRO 288 HA 0.04 0.03 0.58 -0.51 4.44 4.58 3h3kA1 PRO 288 HB2 -0.17 0.02 -0.07 -0.04 2.28 2.01 3h3kA1 PRO 288 HB3 -0.05 -0.03 -0.04 -0.04 2.02 1.86 3h3kA1 PRO 288 HG2 0.06 0.00 0.11 -0.04 2.03 2.16 3h3kA1 PRO 288 HG3 0.02 0.11 0.18 -0.04 2.03 2.30 3h3kA1 PRO 288 HD2 0.05 0.07 0.25 -0.04 3.68 4.00 3h3kA1 PRO 288 HD3 0.01 0.34 0.37 -0.04 3.65 4.33 3h3kA1 PHE 289 H 0.06 0.04 0.23 -0.55 8.34 8.12 3h3kA1 PHE 289 HA -0.18 0.17 0.69 -0.75 4.62 4.54 3h3kA1 PHE 289 HB2 -0.34 -0.09 0.13 -0.04 3.15 2.80 3h3kA1 PHE 289 HB3 -0.35 -0.03 0.12 -0.04 3.06 2.75 3h3kA1 PHE 289 HD2 -0.26 -0.04 -0.21 -0.04 7.28 6.73 3h3kA1 PHE 289 HE2 -0.07 0.00 -0.12 -0.04 7.38 7.15 3h3kA1 PHE 289 HZ -0.07 -0.04 -0.06 -0.04 7.32 7.12 3h3kA1 HIS 290 H -0.78 0.31 0.17 -0.55 8.41 7.57 3h3kA1 HIS 290 HA -0.21 0.05 0.66 -0.75 4.63 4.37 3h3kA1 HIS 290 HB2 -0.25 0.03 -0.02 -0.04 3.26 2.97 3h3kA1 HIS 290 HB3 -0.16 0.03 0.03 -0.04 3.20 3.06 3h3kA1 HIS 290 HD2 -0.09 0.06 -0.12 -0.04 6.97 6.77 3h3kA1 HIS 290 HE1 0.00 -0.06 -0.07 -0.04 7.75 7.58 3h3kA1 ASN 291 H -0.07 0.04 0.08 -0.55 8.53 8.04 3h3kA1 ASN 291 HA -0.15 0.07 0.43 -0.75 4.76 4.35 3h3kA1 ASN 291 HB2 -0.01 -0.16 0.16 -0.04 2.88 2.83 3h3kA1 ASN 291 HB3 -0.04 0.31 0.06 -0.04 2.79 3.08 3h3kA1 ASN 291 HD21 0.07 0.65 -0.18 -0.04 7.03 7.53 3h3kA1 ASN 291 HD22 0.04 -0.11 -0.03 -0.04 7.74 7.61 3h3kA1 PRO 292 HA -0.21 0.07 0.70 -0.51 4.44 4.50 3h3kA1 PRO 292 HB2 -1.24 0.07 0.07 -0.04 2.28 1.14 3h3kA1 PRO 292 HB3 -0.67 0.02 0.17 -0.04 2.02 1.50 3h3kA1 PRO 292 HG2 -0.66 0.04 0.02 -0.04 2.03 1.39 3h3kA1 PRO 292 HG3 -0.76 0.01 0.13 -0.04 2.03 1.37 3h3kA1 PRO 292 HD2 -0.11 0.05 0.23 -0.04 3.68 3.80 3h3kA1 PRO 292 HD3 -0.31 0.18 0.24 -0.04 3.65 3.73 3h3kA1 ASP 293 H 0.02 0.08 0.15 -0.55 8.40 8.11 3h3kA1 ASP 293 HA 0.01 0.07 0.39 -0.75 4.63 4.34 3h3kA1 ASP 293 HB2 0.13 0.00 0.13 -0.04 2.71 2.93 3h3kA1 ASP 293 HB3 0.06 0.00 0.05 -0.04 2.70 2.77 3h3kA1 GLY 294 H 0.04 0.11 0.13 -0.55 8.43 8.17 3h3kA1 GLY 294 HA2 0.05 -0.03 0.32 -0.51 4.01 3.84 3h3kA1 GLY 294 HA3 0.10 0.10 0.54 -0.51 4.01 4.24 3h3kA1 ILE 295 H -0.00 0.42 -0.35 -0.55 8.25 7.77 3h3kA1 ILE 295 HA -0.00 0.26 1.04 -0.75 4.18 4.72 3h3kA1 ILE 295 HB -0.07 0.09 0.10 -0.04 1.89 1.98 3h3kA1 ILE 295 HG12 -0.04 0.05 -0.32 -0.04 1.49 1.15 3h3kA1 ILE 295 HG13 -0.11 -0.05 -0.09 -0.04 1.21 0.92 3h3kA1 ILE 295 HG23 0.00 -0.02 -0.12 -0.04 0.93 0.76 3h3kA1 ILE 295 HD13 0.08 0.05 -0.14 -0.04 0.88 0.83 3h3kA1 LEU 296 H -0.06 0.80 0.31 -0.55 8.37 8.87 3h3kA1 LEU 296 HA -0.00 0.18 0.82 -0.75 4.35 4.60 3h3kA1 LEU 296 HB2 -0.04 -0.01 0.13 -0.04 1.64 1.67 3h3kA1 LEU 296 HB3 0.03 -0.06 0.16 -0.04 1.64 1.73 3h3kA1 LEU 296 HG 0.01 0.01 -0.34 -0.04 1.64 1.28 3h3kA1 LEU 296 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.87 3h3kA1 LEU 296 HD23 0.03 0.01 -0.08 -0.04 0.89 0.80 3h3kA1 THR 297 H -0.11 0.13 -0.10 -0.55 8.28 7.64 3h3kA1 THR 297 HA -0.77 0.05 0.46 -0.75 4.39 3.38 3h3kA1 THR 297 HB -0.08 -0.14 0.06 -0.04 4.32 4.11 3h3kA1 THR 297 HG23 -0.60 0.00 -0.23 -0.04 1.22 0.35 3h3kA1 GLY 298 H 0.19 0.04 0.07 -0.55 8.43 8.19 3h3kA1 GLY 298 HA2 -0.07 -0.02 0.31 -0.51 4.01 3.72 3h3kA1 GLY 298 HA3 -0.22 -0.01 0.28 -0.51 4.01 3.55 3h3kA1 GLU 299 H -0.10 0.05 0.16 -0.55 8.60 8.17 3h3kA1 GLU 299 HA 0.28 0.21 0.39 -0.75 4.29 4.42 3h3kA1 GLU 299 HB2 0.07 0.09 0.12 -0.04 2.09 2.33 3h3kA1 GLU 299 HB3 0.08 -0.14 0.09 -0.04 1.99 1.98 3h3kA1 GLU 299 HG2 0.28 0.04 -0.16 -0.04 2.34 2.46 3h3kA1 GLU 299 HG3 0.22 0.03 -0.02 -0.04 2.34 2.53 3h3kA1 TYR 300 H -0.44 -0.00 -0.05 -0.55 8.29 7.25 3h3kA1 TYR 300 HA -0.45 0.00 0.28 -0.75 4.56 3.63 3h3kA1 TYR 300 HB2 -0.20 0.17 -0.11 -0.04 3.06 2.88 3h3kA1 TYR 300 HB3 -0.46 -0.03 0.15 -0.04 2.98 2.59 3h3kA1 TYR 300 HD2 -1.81 0.09 -0.19 -0.04 7.15 5.20 3h3kA1 TYR 300 HE2 -1.61 -0.00 -0.05 -0.04 6.85 5.15 3h3kA1 GLY 301 H 0.22 -0.06 -0.20 -0.55 8.43 7.85 3h3kA1 GLY 301 HA2 0.26 0.14 0.60 -0.51 4.01 4.50 3h3kA1 GLY 301 HA3 0.16 0.09 0.25 -0.51 4.01 4.01 3h3kA1 ASP 302 H 0.10 0.21 0.07 -0.55 8.40 8.24 3h3kA1 ASP 302 HA 0.08 -0.00 0.56 -0.75 4.63 4.52 3h3kA1 ASP 302 HB2 0.21 0.19 -0.18 -0.04 2.71 2.89 3h3kA1 ASP 302 HB3 0.20 -0.03 -0.08 -0.04 2.70 2.76 3h3kA1 ALA 303 H 0.04 0.16 0.14 -0.55 8.40 8.19 3h3kA1 ALA 303 HA 0.03 0.15 0.56 -0.75 4.34 4.32 3h3kA1 ALA 303 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 3h3kA1 GLU 304 H 0.03 0.06 -0.09 -0.55 8.60 8.06 3h3kA1 GLU 304 HA 0.03 0.18 0.85 -0.75 4.29 4.58 3h3kA1 GLU 304 HB2 0.01 0.06 0.05 -0.04 2.09 2.18 3h3kA1 GLU 304 HB3 0.02 0.01 0.17 -0.04 1.99 2.15 3h3kA1 GLU 304 HG2 0.03 0.08 0.02 -0.04 2.34 2.43 3h3kA1 GLU 304 HG3 0.05 -0.16 -0.15 -0.04 2.34 2.04 3h3kA1 LEU 305 H 0.03 0.24 0.18 -0.55 8.37 8.27 3h3kA1 LEU 305 HA 0.14 0.21 0.89 -0.75 4.35 4.84 3h3kA1 LEU 305 HB2 -0.07 0.09 0.02 -0.04 1.64 1.64 3h3kA1 LEU 305 HB3 0.16 -0.02 0.06 -0.04 1.64 1.79 3h3kA1 LEU 305 HG 0.06 0.02 -0.54 -0.04 1.64 1.15 3h3kA1 LEU 305 HD13 0.01 0.04 -0.32 -0.04 0.93 0.61 3h3kA1 LEU 305 HD23 0.21 0.01 -0.09 -0.04 0.89 0.99 3h3kA1 ARG 306 H 0.07 0.12 0.05 -0.55 8.46 8.15 3h3kA1 ARG 306 HA 0.12 0.16 0.49 -0.75 4.34 4.35 3h3kA1 ARG 306 HB2 0.07 -0.02 0.10 -0.04 1.90 2.01 3h3kA1 ARG 306 HB3 0.09 0.10 0.06 -0.04 1.80 2.00 3h3kA1 ARG 306 HG2 0.05 0.08 0.05 -0.04 1.67 1.81 3h3kA1 ARG 306 HG3 0.03 -0.09 0.08 -0.04 1.67 1.64 3h3kA1 ARG 306 HD2 0.05 0.06 0.03 -0.04 3.22 3.31 3h3kA1 ARG 306 HD3 0.03 0.05 0.03 -0.04 3.22 3.29 3h3kA1 ASP 307 H 0.11 0.10 -0.19 -0.55 8.40 7.87 3h3kA1 ASP 307 HA 0.12 0.18 0.51 -0.75 4.63 4.69 3h3kA1 ASP 307 HB2 0.09 -0.12 0.01 -0.04 2.71 2.66 3h3kA1 ASP 307 HB3 0.10 0.11 0.09 -0.04 2.70 2.96 3h3kA1 GLU 308 H 0.19 0.15 -0.33 -0.55 8.60 8.06 3h3kA1 GLU 308 HA 0.34 0.08 0.41 -0.75 4.29 4.35 3h3kA1 GLU 308 HB2 0.26 0.16 0.11 -0.04 2.09 2.58 3h3kA1 GLU 308 HB3 0.18 -0.00 -0.07 -0.04 1.99 2.05 3h3kA1 GLU 308 HG2 0.21 0.02 0.07 -0.04 2.34 2.60 3h3kA1 GLU 308 HG3 0.28 0.01 -0.00 -0.04 2.34 2.58 3h3kA1 LEU 309 H 0.24 0.36 -0.10 -0.55 8.37 8.32 3h3kA1 LEU 309 HA 0.15 0.07 0.49 -0.75 4.35 4.31 3h3kA1 LEU 309 HB2 0.29 0.02 0.10 -0.04 1.64 2.01 3h3kA1 LEU 309 HB3 0.19 0.08 0.12 -0.04 1.64 1.98 3h3kA1 LEU 309 HG 0.21 0.00 -0.18 -0.04 1.64 1.63 3h3kA1 LEU 309 HD13 0.08 0.00 0.01 -0.04 0.93 0.98 3h3kA1 LEU 309 HD23 0.16 0.01 -0.02 -0.04 0.89 0.99 3h3kA1 LEU 310 H 0.18 0.45 -0.28 -0.55 8.37 8.17 3h3kA1 LEU 310 HA 0.14 0.06 0.39 -0.75 4.35 4.18 3h3kA1 LEU 310 HB2 0.12 0.11 0.12 -0.04 1.64 1.95 3h3kA1 LEU 310 HB3 0.13 0.10 0.14 -0.04 1.64 1.97 3h3kA1 LEU 310 HG 0.04 0.00 -0.06 -0.04 1.64 1.58 3h3kA1 LEU 310 HD13 0.03 0.00 -0.16 -0.04 0.93 0.76 3h3kA1 LEU 310 HD23 -0.04 -0.01 -0.26 -0.04 0.89 0.54 3h3kA1 TRP 311 H 0.33 0.41 -0.26 -0.55 7.97 7.91 3h3kA1 TRP 311 HA 0.00 -0.03 0.38 -0.75 4.62 4.22 3h3kA1 TRP 311 HB2 0.05 0.04 0.05 -0.04 3.23 3.33 3h3kA1 TRP 311 HB3 0.04 0.08 0.10 -0.04 3.23 3.40 3h3kA1 TRP 311 HD1 -0.00 -0.04 -0.11 -0.04 7.22 7.02 3h3kA1 TRP 311 HE1 0.00 0.10 -0.17 -0.04 10.20 10.09 3h3kA1 TRP 311 HE3 0.02 -0.05 -0.06 -0.04 7.59 7.46 3h3kA1 TRP 311 HZ2 -0.29 0.05 -0.13 -0.04 7.44 7.03 3h3kA1 TRP 311 HZ3 -0.09 -0.02 -0.08 -0.04 7.13 6.91 3h3kA1 TRP 311 HH2 -0.35 0.03 -0.29 -0.04 7.19 6.54 3h3kA1 ALA 312 H 0.12 0.58 -0.12 -0.55 8.40 8.43 3h3kA1 ALA 312 HA -0.25 -0.01 0.38 -0.75 4.34 3.71 3h3kA1 ALA 312 HB3 0.06 0.04 0.12 -0.04 1.41 1.59 3h3kA1 SER 313 H 0.18 0.62 -0.22 -0.55 8.46 8.49 3h3kA1 SER 313 HA -0.14 0.02 0.39 -0.75 4.49 4.01 3h3kA1 SER 313 HB2 0.18 0.08 0.09 -0.04 3.95 4.25 3h3kA1 SER 313 HB3 0.24 -0.07 -0.06 -0.04 3.93 4.00 3h3kA1 CYS 314 H 0.09 0.62 -0.06 -0.55 8.50 8.60 3h3kA1 CYS 314 HA 0.05 0.00 0.44 -0.75 4.58 4.32 3h3kA1 CYS 314 HB2 0.14 0.00 0.16 -0.04 2.97 3.24 3h3kA1 CYS 314 HB3 0.11 -0.01 -0.01 -0.04 2.97 3.02 3h3kA1 ALA 315 H -0.02 0.63 -0.15 -0.55 8.40 8.32 3h3kA1 ALA 315 HA -0.08 0.05 0.43 -0.75 4.34 3.98 3h3kA1 ALA 315 HB3 -0.19 0.02 0.08 -0.04 1.41 1.27 3h3kA1 LEU 316 H -0.43 0.48 -0.21 -0.55 8.37 7.67 3h3kA1 LEU 316 HA -0.51 0.05 0.52 -0.75 4.35 3.65 3h3kA1 LEU 316 HB2 -1.41 0.10 0.14 -0.04 1.64 0.44 3h3kA1 LEU 316 HB3 -2.14 -0.07 -0.02 -0.04 1.64 -0.63 3h3kA1 LEU 316 HG -0.46 0.09 -0.01 -0.04 1.64 1.22 3h3kA1 LEU 316 HD13 -0.65 -0.01 -0.08 -0.04 0.93 0.15 3h3kA1 LEU 316 HD23 -0.32 -0.02 -0.05 -0.04 0.89 0.46 3h3kA1 LEU 317 H -0.50 0.56 -0.17 -0.55 8.37 7.72 3h3kA1 LEU 317 HA -0.20 -0.06 0.47 -0.75 4.35 3.81 3h3kA1 LEU 317 HB2 0.08 -0.07 0.02 -0.04 1.64 1.64 3h3kA1 LEU 317 HB3 -0.04 0.20 0.15 -0.04 1.64 1.91 3h3kA1 LEU 317 HG -0.01 0.09 -0.38 -0.04 1.64 1.30 3h3kA1 LEU 317 HD13 0.15 -0.05 -0.15 -0.04 0.93 0.83 3h3kA1 LEU 317 HD23 0.11 -0.01 -0.11 -0.04 0.89 0.84 3h3kA1 ARG 318 H -0.14 0.53 -0.22 -0.55 8.46 8.08 3h3kA1 ARG 318 HA -0.07 0.02 0.38 -0.75 4.34 3.92 3h3kA1 ARG 318 HB2 -0.07 0.13 0.01 -0.04 1.90 1.93 3h3kA1 ARG 318 HB3 -0.10 0.02 0.03 -0.04 1.80 1.70 3h3kA1 ARG 318 HG2 -0.06 -0.03 -0.16 -0.04 1.67 1.37 3h3kA1 ARG 318 HG3 -0.06 -0.02 -0.01 -0.04 1.67 1.55 3h3kA1 ARG 318 HD2 -0.05 0.13 -0.15 -0.04 3.22 3.11 3h3kA1 ARG 318 HD3 -0.05 0.16 -0.13 -0.04 3.22 3.16 3h3kA1 MET 319 H -0.18 0.47 -0.16 -0.55 8.47 8.06 3h3kA1 MET 319 HA -0.07 0.04 0.44 -0.75 4.52 4.18 3h3kA1 MET 319 HB2 -0.15 0.10 0.12 -0.04 2.15 2.17 3h3kA1 MET 319 HB3 -0.20 -0.03 0.14 -0.04 2.03 1.91 3h3kA1 MET 319 HG2 -0.06 -0.02 -0.10 -0.04 2.63 2.41 3h3kA1 MET 319 HG3 -0.06 0.03 0.05 -0.04 2.56 2.54 3h3kA1 MET 319 HE3 -0.10 0.01 -0.02 -0.04 2.10 1.94 3h3kA1 THR 320 H -0.14 0.47 -0.20 -0.55 8.28 7.86 3h3kA1 THR 320 HA 0.01 0.13 0.59 -0.75 4.39 4.36 3h3kA1 THR 320 HB 0.17 -0.09 0.07 -0.04 4.32 4.43 3h3kA1 THR 320 HG23 0.08 0.03 0.02 -0.04 1.22 1.31 3h3kA1 GLY 321 H -0.01 0.59 -0.03 -0.55 8.43 8.44 3h3kA1 GLY 321 HA2 0.01 0.06 0.32 -0.51 4.01 3.89 3h3kA1 GLY 321 HA3 0.02 0.05 0.52 -0.51 4.01 4.08 3h3kA1 ASP 322 H 0.19 0.12 -0.24 -0.55 8.40 7.93 3h3kA1 ASP 322 HA 0.08 0.10 0.60 -0.75 4.63 4.66 3h3kA1 ASP 322 HB2 0.15 0.14 -0.01 -0.04 2.71 2.95 3h3kA1 ASP 322 HB3 0.38 -0.02 0.12 -0.04 2.70 3.14 3h3kA1 SER 323 H 0.05 0.23 0.22 -0.55 8.46 8.41 3h3kA1 SER 323 HA 0.08 0.24 0.42 -0.75 4.49 4.48 3h3kA1 SER 323 HB2 0.03 0.02 0.09 -0.04 3.95 4.05 3h3kA1 SER 323 HB3 0.03 0.08 0.19 -0.04 3.93 4.18 3h3kA1 ALA 324 H -0.01 0.07 -0.34 -0.55 8.40 7.57 3h3kA1 ALA 324 HA -0.06 0.05 0.44 -0.75 4.34 4.01 3h3kA1 ALA 324 HB3 -0.23 0.02 0.02 -0.04 1.41 1.17 3h3kA1 TRP 325 H 0.14 0.53 -0.22 -0.55 7.97 7.87 3h3kA1 TRP 325 HA -0.02 0.05 0.50 -0.75 4.62 4.40 3h3kA1 TRP 325 HB2 -0.01 0.14 0.08 -0.04 3.23 3.40 3h3kA1 TRP 325 HB3 -0.03 0.01 0.05 -0.04 3.23 3.22 3h3kA1 TRP 325 HD1 -0.04 0.11 0.09 -0.04 7.22 7.34 3h3kA1 TRP 325 HE1 -0.07 0.01 -0.04 -0.04 10.20 10.06 3h3kA1 TRP 325 HE3 -0.20 -0.07 0.04 -0.04 7.59 7.33 3h3kA1 TRP 325 HZ2 -0.14 0.02 -0.04 -0.04 7.44 7.24 3h3kA1 TRP 325 HZ3 -1.36 -0.01 -0.04 -0.04 7.13 5.68 3h3kA1 TRP 325 HH2 -0.46 0.02 -0.04 -0.04 7.19 6.67 3h3kA1 ALA 326 H 0.17 0.51 -0.23 -0.55 8.40 8.30 3h3kA1 ALA 326 HA 0.22 -0.03 0.47 -0.75 4.34 4.24 3h3kA1 ALA 326 HB3 0.15 0.06 0.16 -0.04 1.41 1.73 3h3kA1 ARG 327 H 0.07 0.36 -0.34 -0.55 8.46 8.00 3h3kA1 ARG 327 HA 0.06 0.02 0.51 -0.75 4.34 4.18 3h3kA1 ARG 327 HB2 0.00 0.21 0.13 -0.04 1.90 2.20 3h3kA1 ARG 327 HB3 0.02 -0.02 -0.04 -0.04 1.80 1.72 3h3kA1 ARG 327 HG2 0.02 -0.04 0.05 -0.04 1.67 1.65 3h3kA1 ARG 327 HG3 0.00 0.03 0.06 -0.04 1.67 1.73 3h3kA1 ARG 327 HD2 -0.03 0.03 0.03 -0.04 3.22 3.21 3h3kA1 ARG 327 HD3 -0.00 -0.03 0.01 -0.04 3.22 3.16 3h3kA1 VAL 328 H 0.13 0.30 -0.22 -0.55 8.24 7.89 3h3kA1 VAL 328 HA 0.10 0.13 0.61 -0.75 4.13 4.22 3h3kA1 VAL 328 HB 0.15 -0.01 0.02 -0.04 2.12 2.24 3h3kA1 VAL 328 HG13 0.24 0.05 0.10 -0.04 0.97 1.32 3h3kA1 VAL 328 HG23 0.27 -0.01 -0.13 -0.04 0.95 1.04 3h3kA1 CYS 329 H 0.17 0.36 -0.00 -0.55 8.50 8.48 3h3kA1 CYS 329 HA 0.12 0.04 0.40 -0.75 4.58 4.38 3h3kA1 CYS 329 HB2 0.18 -0.01 0.12 -0.04 2.97 3.22 3h3kA1 CYS 329 HB3 0.08 -0.02 -0.08 -0.04 2.97 2.91 3h3kA1 GLU 330 H 0.08 0.48 -0.07 -0.55 8.60 8.54 3h3kA1 GLU 330 HA -0.10 -0.01 0.23 -0.75 4.29 3.66 3h3kA1 GLU 330 HB2 0.07 0.20 0.14 -0.04 2.09 2.46 3h3kA1 GLU 330 HB3 0.04 -0.08 0.02 -0.04 1.99 1.93 3h3kA1 GLU 330 HG2 0.03 -0.04 0.03 -0.04 2.34 2.32 3h3kA1 GLU 330 HG3 0.17 0.02 0.13 -0.04 2.34 2.62 3h3kA1 PRO 331 HA 0.04 0.05 0.61 -0.51 4.44 4.62 3h3kA1 PRO 331 HB2 0.05 0.01 -0.06 -0.04 2.28 2.24 3h3kA1 PRO 331 HB3 0.04 -0.01 0.08 -0.04 2.02 2.09 3h3kA1 PRO 331 HG2 0.07 0.16 -0.03 -0.04 2.03 2.19 3h3kA1 PRO 331 HG3 0.05 0.10 0.09 -0.04 2.03 2.23 3h3kA1 PRO 331 HD2 0.07 -0.05 -0.52 -0.04 3.68 3.14 3h3kA1 PRO 331 HD3 0.05 0.09 0.03 -0.04 3.65 3.78 3h3kA1 LEU 332 H 0.06 0.43 -0.30 -0.55 8.37 8.01 3h3kA1 LEU 332 HA 0.08 0.01 0.64 -0.75 4.35 4.32 3h3kA1 LEU 332 HB2 0.08 0.17 0.17 -0.04 1.64 2.02 3h3kA1 LEU 332 HB3 0.10 -0.11 0.06 -0.04 1.64 1.64 3h3kA1 LEU 332 HG 0.10 0.14 0.05 -0.04 1.64 1.88 3h3kA1 LEU 332 HD13 0.15 -0.03 -0.11 -0.04 0.93 0.90 3h3kA1 LEU 332 HD23 0.09 -0.03 0.00 -0.04 0.89 0.92 3h3kA1 LEU 333 H 0.01 0.51 -0.03 -0.55 8.37 8.32 3h3kA1 LEU 333 HA 0.15 0.01 0.44 -0.75 4.35 4.19 3h3kA1 LEU 333 HB2 -0.10 0.11 0.07 -0.04 1.64 1.68 3h3kA1 LEU 333 HB3 -0.02 -0.03 0.01 -0.04 1.64 1.55 3h3kA1 LEU 333 HG -0.15 0.07 -0.07 -0.04 1.64 1.46 3h3kA1 LEU 333 HD13 -0.86 -0.03 -0.17 -0.04 0.93 -0.16 3h3kA1 LEU 333 HD23 -0.31 -0.01 -0.08 -0.04 0.89 0.45 3h3kA1 ASP 334 H 0.06 0.21 -0.51 -0.55 8.40 7.61 3h3kA1 ASP 334 HA 0.06 0.07 0.56 -0.75 4.63 4.56 3h3kA1 ASP 334 HB2 0.03 0.01 0.08 -0.04 2.71 2.79 3h3kA1 ASP 334 HB3 0.04 0.15 0.05 -0.04 2.70 2.90 3h3kA1 LEU 335 H 0.09 0.29 -0.32 -0.55 8.37 7.88 3h3kA1 LEU 335 HA 0.02 -0.00 0.38 -0.75 4.35 4.00 3h3kA1 LEU 335 HB2 0.10 0.09 0.08 -0.04 1.64 1.88 3h3kA1 LEU 335 HB3 0.05 -0.13 0.04 -0.04 1.64 1.56 3h3kA1 LEU 335 HG 0.06 0.20 0.19 -0.04 1.64 2.05 3h3kA1 LEU 335 HD13 0.07 -0.02 0.04 -0.04 0.93 0.97 3h3kA1 LEU 335 HD23 0.03 -0.01 0.02 -0.04 0.89 0.88 3h3kA1 ASP 336 H -0.01 0.08 0.10 -0.55 8.40 8.02 3h3kA1 ASP 336 HA -0.13 0.24 0.58 -0.75 4.63 4.56 3h3kA1 ASP 336 HB2 -0.04 -0.07 0.13 -0.04 2.71 2.70 3h3kA1 ASP 336 HB3 -0.07 -0.02 0.19 -0.04 2.70 2.76 3h3kA1 LEU 337 H 0.06 0.19 -0.79 -0.55 8.37 7.28 3h3kA1 LEU 337 HA 0.03 0.01 0.44 -0.75 4.35 4.08 3h3kA1 LEU 337 HB2 0.26 0.11 -0.08 -0.04 1.64 1.88 3h3kA1 LEU 337 HB3 0.15 -0.02 -0.00 -0.04 1.64 1.72 3h3kA1 LEU 337 HG 0.10 0.01 -0.08 -0.04 1.64 1.63 3h3kA1 LEU 337 HD13 0.13 -0.01 -0.15 -0.04 0.93 0.86 3h3kA1 LEU 337 HD23 0.06 -0.03 -0.02 -0.04 0.89 0.86 3h3kA1 PRO 338 HA -0.04 0.15 0.62 -0.51 4.44 4.65 3h3kA1 PRO 338 HB2 -0.01 -0.01 -0.06 -0.04 2.28 2.15 3h3kA1 PRO 338 HB3 -0.03 0.09 0.08 -0.04 2.02 2.12 3h3kA1 PRO 338 HG2 0.01 -0.12 0.10 -0.04 2.03 1.97 3h3kA1 PRO 338 HG3 -0.02 0.06 0.07 -0.04 2.03 2.09 3h3kA1 PRO 338 HD2 0.04 -0.04 0.23 -0.04 3.68 3.86 3h3kA1 PRO 338 HD3 -0.01 0.21 0.17 -0.04 3.65 3.99 3h3kA1 TRP 339 H 0.10 0.23 0.03 -0.55 7.97 7.79 3h3kA1 TRP 339 HA -0.10 -0.02 0.66 -0.75 4.62 4.40 3h3kA1 TRP 339 HB2 -0.10 0.03 0.14 -0.04 3.23 3.26 3h3kA1 TRP 339 HB3 -0.12 0.01 0.04 -0.04 3.23 3.12 3h3kA1 TRP 339 HD1 -0.05 -0.06 -0.60 -0.04 7.22 6.46 3h3kA1 TRP 339 HE1 -0.04 0.08 -0.08 -0.04 10.20 10.12 3h3kA1 TRP 339 HE3 -0.08 -0.03 -0.06 -0.04 7.59 7.38 3h3kA1 TRP 339 HZ2 -0.06 0.29 0.08 -0.04 7.44 7.70 3h3kA1 TRP 339 HZ3 -0.04 0.06 0.03 -0.04 7.13 7.14 3h3kA1 TRP 339 HH2 -0.05 -0.04 0.08 -0.04 7.19 7.15 3h3kA1 GLU 340 H -0.01 0.06 -0.05 -0.55 8.60 8.06 3h3kA1 GLU 340 HA -0.11 0.28 0.75 -0.75 4.29 4.47 3h3kA1 GLU 340 HB2 -0.06 -0.06 -0.06 -0.04 2.09 1.86 3h3kA1 GLU 340 HB3 -0.09 -0.01 0.09 -0.04 1.99 1.94 3h3kA1 GLU 340 HG2 -0.07 0.11 -0.09 -0.04 2.34 2.25 3h3kA1 GLU 340 HG3 -0.03 -0.09 -0.52 -0.04 2.34 1.66 3h3kA1 LEU 341 H -0.16 0.22 0.07 -0.55 8.37 7.96 3h3kA1 LEU 341 HA -0.63 0.09 0.82 -0.75 4.35 3.87 3h3kA1 LEU 341 HB2 -0.23 0.03 0.11 -0.04 1.64 1.51 3h3kA1 LEU 341 HB3 -0.41 0.03 0.15 -0.04 1.64 1.37 3h3kA1 LEU 341 HG -0.43 -0.08 -0.31 -0.04 1.64 0.78 3h3kA1 LEU 341 HD13 -0.34 0.06 -0.06 -0.04 0.93 0.55 3h3kA1 LEU 341 HD23 -1.25 0.00 -0.20 -0.04 0.89 -0.60 3h3kA1 GLY 342 H -0.06 0.53 -0.23 -0.55 8.43 8.12 3h3kA1 GLY 342 HA2 0.01 -0.17 -0.27 -0.51 4.01 3.08 3h3kA1 GLY 342 HA3 0.18 0.16 0.04 -0.51 4.01 3.88 3h3kA1 TRP 343 H -0.14 0.14 0.09 -0.55 7.97 7.51 3h3kA1 TRP 343 HA 0.04 0.12 0.27 -0.75 4.62 4.30 3h3kA1 TRP 343 HB2 -0.17 0.02 -0.04 -0.04 3.23 3.00 3h3kA1 TRP 343 HB3 -0.28 0.07 0.09 -0.04 3.23 3.07 3h3kA1 TRP 343 HD1 0.08 0.08 0.06 -0.04 7.22 7.41 3h3kA1 TRP 343 HE1 0.09 0.05 -0.00 -0.04 10.20 10.30 3h3kA1 TRP 343 HE3 0.04 0.01 -0.45 -0.04 7.59 7.15 3h3kA1 TRP 343 HZ2 -0.15 0.00 0.00 -0.04 7.44 7.26 3h3kA1 TRP 343 HZ3 0.12 0.17 -0.28 -0.04 7.13 7.09 3h3kA1 TRP 343 HH2 -0.02 0.05 -0.01 -0.04 7.19 7.17 3h3kA1 ALA 344 H -0.74 0.11 -0.09 -0.55 8.40 7.13 3h3kA1 ALA 344 HA -0.03 0.22 0.58 -0.75 4.34 4.36 3h3kA1 ALA 344 HB3 -0.91 0.01 0.03 -0.04 1.41 0.50 3h3kA1 ASP 345 H -0.20 0.07 -0.09 -0.55 8.40 7.63 3h3kA1 ASP 345 HA -0.02 0.14 0.79 -0.75 4.63 4.79 3h3kA1 ASP 345 HB2 -0.10 -0.00 0.12 -0.04 2.71 2.68 3h3kA1 ASP 345 HB3 -0.04 0.07 0.02 -0.04 2.70 2.71 3h3kA1 VAL 346 H 0.05 0.18 -0.03 -0.55 8.24 7.89 3h3kA1 VAL 346 HA -0.05 0.22 0.52 -0.75 4.13 4.07 3h3kA1 VAL 346 HB -0.18 0.03 0.02 -0.04 2.12 1.96 3h3kA1 VAL 346 HG13 0.18 0.01 -0.41 -0.04 0.97 0.70 3h3kA1 VAL 346 HG23 0.31 0.04 -0.29 -0.04 0.95 0.97 3h3kA1 ALA 347 H -0.01 0.11 -0.04 -0.55 8.40 7.91 3h3kA1 ALA 347 HA -0.06 0.09 0.32 -0.75 4.34 3.93 3h3kA1 ALA 347 HB3 0.02 0.03 0.08 -0.04 1.41 1.51 3h3kA1 LEU 348 H -0.25 0.32 -0.21 -0.55 8.37 7.69 3h3kA1 LEU 348 HA -0.52 0.05 0.25 -0.75 4.35 3.37 3h3kA1 LEU 348 HB2 -0.17 0.01 -0.49 -0.04 1.64 0.94 3h3kA1 LEU 348 HB3 -0.41 0.06 -0.37 -0.04 1.64 0.88 3h3kA1 LEU 348 HG -0.33 -0.00 -0.20 -0.04 1.64 1.07 3h3kA1 LEU 348 HD13 -0.17 0.00 -0.04 -0.04 0.93 0.68 3h3kA1 LEU 348 HD23 -0.22 0.03 -0.11 -0.04 0.89 0.55 3h3kA1 TYR 349 H -0.56 0.27 -0.28 -0.55 8.29 7.18 3h3kA1 TYR 349 HA -0.39 0.10 0.46 -0.75 4.56 3.97 3h3kA1 TYR 349 HB2 -1.82 0.12 0.07 -0.04 3.06 1.39 3h3kA1 TYR 349 HB3 -1.50 0.01 -0.08 -0.04 2.98 1.38 3h3kA1 TYR 349 HD2 -0.61 0.02 -0.01 -0.04 7.15 6.51 3h3kA1 TYR 349 HE2 -0.21 -0.00 -0.25 -0.04 6.85 6.35 3h3kA1 GLY 350 H -0.28 0.25 -0.21 -0.55 8.43 7.65 3h3kA1 GLY 350 HA2 0.21 0.06 0.42 -0.51 4.01 4.18 3h3kA1 GLY 350 HA3 0.04 0.03 0.15 -0.51 4.01 3.71 3h3kA1 VAL 351 H -0.40 0.54 -0.02 -0.55 8.24 7.81 3h3kA1 VAL 351 HA -0.31 -0.00 0.38 -0.75 4.13 3.44 3h3kA1 VAL 351 HB -0.62 0.07 0.09 -0.04 2.12 1.61 3h3kA1 VAL 351 HG13 -0.43 0.00 -0.16 -0.04 0.97 0.34 3h3kA1 VAL 351 HG23 -1.89 0.01 -0.04 -0.04 0.95 -1.01 3h3kA1 MET 352 H -0.19 0.44 -0.43 -0.55 8.47 7.74 3h3kA1 MET 352 HA -0.05 0.03 0.29 -0.75 4.52 4.04 3h3kA1 MET 352 HB2 -0.07 0.10 0.09 -0.04 2.15 2.23 3h3kA1 MET 352 HB3 -0.00 0.01 -0.09 -0.04 2.03 1.91 3h3kA1 MET 352 HG2 -0.20 0.18 -0.01 -0.04 2.63 2.55 3h3kA1 MET 352 HG3 -0.14 -0.05 -0.08 -0.04 2.56 2.24 3h3kA1 MET 352 HE3 0.08 0.04 -0.13 -0.04 2.10 2.05 3h3kA1 ASP 353 H 0.01 0.41 -0.16 -0.55 8.40 8.10 3h3kA1 ASP 353 HA -0.02 0.07 0.44 -0.75 4.63 4.37 3h3kA1 ASP 353 HB2 0.10 0.02 0.02 -0.04 2.71 2.81 3h3kA1 ASP 353 HB3 0.02 0.11 -0.41 -0.04 2.70 2.37 3h3kA1 TYR 354 H 0.11 0.59 -0.16 -0.55 8.29 8.29 3h3kA1 TYR 354 HA -0.02 -0.00 0.41 -0.75 4.56 4.20 3h3kA1 TYR 354 HB2 -0.03 -0.08 0.04 -0.04 3.06 2.95 3h3kA1 TYR 354 HB3 -0.09 0.14 0.14 -0.04 2.98 3.14 3h3kA1 TYR 354 HD2 -0.01 0.04 -0.11 -0.04 7.15 7.02 3h3kA1 TYR 354 HE2 0.03 -0.06 -0.07 -0.04 6.85 6.71 3h3kA1 LEU 355 H 0.09 0.61 -0.10 -0.55 8.37 8.42 3h3kA1 LEU 355 HA -0.07 -0.02 0.33 -0.75 4.35 3.83 3h3kA1 LEU 355 HB2 0.02 0.11 0.11 -0.04 1.64 1.85 3h3kA1 LEU 355 HB3 0.02 0.03 -0.05 -0.04 1.64 1.60 3h3kA1 LEU 355 HG 0.05 0.06 0.03 -0.04 1.64 1.73 3h3kA1 LEU 355 HD13 0.20 -0.02 -0.02 -0.04 0.93 1.04 3h3kA1 LEU 355 HD23 0.02 -0.01 -0.12 -0.04 0.89 0.73 3h3kA1 ARG 356 H -0.02 0.36 -0.42 -0.55 8.46 7.83 3h3kA1 ARG 356 HA -0.03 0.10 0.65 -0.75 4.34 4.31 3h3kA1 ARG 356 HB2 -0.02 0.03 0.06 -0.04 1.90 1.93 3h3kA1 ARG 356 HB3 -0.02 -0.08 0.12 -0.04 1.80 1.79 3h3kA1 ARG 356 HG2 0.01 0.02 -0.08 -0.04 1.67 1.58 3h3kA1 ARG 356 HG3 0.02 0.01 -0.07 -0.04 1.67 1.59 3h3kA1 ARG 356 HD2 0.14 -0.08 -0.10 -0.04 3.22 3.14 3h3kA1 ARG 356 HD3 0.05 -0.02 -0.14 -0.04 3.22 3.07 3h3kA1 THR 357 H -0.12 0.34 -0.52 -0.55 8.28 7.43 3h3kA1 THR 357 HA -0.07 0.10 0.69 -0.75 4.39 4.36 3h3kA1 THR 357 HB -0.21 0.12 0.02 -0.04 4.32 4.21 3h3kA1 THR 357 HG23 -0.06 -0.01 -0.16 -0.04 1.22 0.94 3h3kA1 PRO 358 HA -0.04 0.03 0.49 -0.51 4.44 4.40 3h3kA1 PRO 358 HB2 -0.03 -0.08 0.10 -0.04 2.28 2.23 3h3kA1 PRO 358 HB3 -0.02 -0.03 0.11 -0.04 2.02 2.04 3h3kA1 PRO 358 HG2 -0.02 0.05 0.12 -0.04 2.03 2.14 3h3kA1 PRO 358 HG3 -0.03 0.07 0.11 -0.04 2.03 2.14 3h3kA1 PRO 358 HD2 -0.04 0.07 0.22 -0.04 3.68 3.89 3h3kA1 PRO 358 HD3 -0.04 0.29 0.22 -0.04 3.65 4.08 3h3kA1 ARG 359 H -0.04 0.15 0.19 -0.55 8.46 8.20 3h3kA1 ARG 359 HA -0.08 0.16 0.27 -0.75 4.34 3.94 3h3kA1 ARG 359 HB2 -0.02 -0.06 0.11 -0.04 1.90 1.89 3h3kA1 ARG 359 HB3 -0.02 -0.04 0.02 -0.04 1.80 1.72 3h3kA1 ARG 359 HG2 -0.03 0.03 0.04 -0.04 1.67 1.67 3h3kA1 ARG 359 HG3 -0.04 0.10 0.10 -0.04 1.67 1.79 3h3kA1 ARG 359 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.19 3h3kA1 ARG 359 HD3 -0.01 -0.07 0.01 -0.04 3.22 3.12 3h3kA1 ALA 360 H -0.02 0.05 -0.30 -0.55 8.40 7.58 3h3kA1 ALA 360 HA -0.01 0.06 0.46 -0.75 4.34 4.10 3h3kA1 ALA 360 HB3 -0.01 0.00 0.04 -0.04 1.41 1.40 3h3kA1 ALA 361 H -0.03 0.52 -0.32 -0.55 8.40 8.02 3h3kA1 ALA 361 HA 0.01 -0.01 0.46 -0.75 4.34 4.04 3h3kA1 ALA 361 HB3 -0.00 0.04 -0.08 -0.04 1.41 1.33 3h3kA1 VAL 362 H -0.03 0.39 -0.40 -0.55 8.24 7.64 3h3kA1 VAL 362 HA 0.05 0.11 0.88 -0.75 4.13 4.42 3h3kA1 VAL 362 HB -0.01 -0.12 0.02 -0.04 2.12 1.96 3h3kA1 VAL 362 HG13 -0.35 0.03 -0.25 -0.04 0.97 0.36 3h3kA1 VAL 362 HG23 -0.17 0.02 -0.21 -0.04 0.95 0.55 3h3kA1 SER 363 H 0.14 0.11 0.12 -0.55 8.46 8.28 3h3kA1 SER 363 HA 0.05 0.13 0.67 -0.75 4.49 4.59 3h3kA1 SER 363 HB2 0.11 -0.10 0.16 -0.04 3.95 4.08 3h3kA1 SER 363 HB3 0.07 -0.06 0.09 -0.04 3.93 3.99 3h3kA1 ASP 364 H 0.04 0.21 0.20 -0.55 8.40 8.30 3h3kA1 ASP 364 HA 0.04 0.16 0.35 -0.75 4.63 4.44 3h3kA1 ASP 364 HB2 0.03 -0.04 0.16 -0.04 2.71 2.81 3h3kA1 ASP 364 HB3 0.03 0.02 -0.02 -0.04 2.70 2.68 3h3kA1 ASP 365 H 0.05 0.06 -0.12 -0.55 8.40 7.84 3h3kA1 ASP 365 HA 0.04 0.11 0.45 -0.75 4.63 4.48 3h3kA1 ASP 365 HB2 0.04 0.04 0.08 -0.04 2.71 2.83 3h3kA1 ASP 365 HB3 0.05 -0.08 0.09 -0.04 2.70 2.72 3h3kA1 VAL 366 H 0.08 0.06 -0.17 -0.55 8.24 7.67 3h3kA1 VAL 366 HA 0.07 0.06 0.37 -0.75 4.13 3.88 3h3kA1 VAL 366 HB 0.17 0.08 0.10 -0.04 2.12 2.43 3h3kA1 VAL 366 HG13 -0.00 0.02 -0.13 -0.04 0.97 0.81 3h3kA1 VAL 366 HG23 0.06 -0.01 0.02 -0.04 0.95 0.98 3h3kA1 ARG 367 H 0.16 0.47 -0.25 -0.55 8.46 8.28 3h3kA1 ARG 367 HA 0.38 0.03 0.29 -0.75 4.34 4.28 3h3kA1 ARG 367 HB2 0.12 0.09 0.01 -0.04 1.90 2.08 3h3kA1 ARG 367 HB3 0.08 0.05 0.06 -0.04 1.80 1.96 3h3kA1 ARG 367 HG2 0.08 -0.02 -0.12 -0.04 1.67 1.57 3h3kA1 ARG 367 HG3 0.09 0.01 -0.02 -0.04 1.67 1.70 3h3kA1 ARG 367 HD2 -0.07 -0.00 -0.08 -0.04 3.22 3.03 3h3kA1 ARG 367 HD3 0.00 -0.06 -0.04 -0.04 3.22 3.08 3h3kA1 ASN 368 H 0.09 0.45 -0.18 -0.55 8.53 8.34 3h3kA1 ASN 368 HA 0.07 0.08 0.56 -0.75 4.76 4.71 3h3kA1 ASN 368 HB2 0.05 0.10 0.16 -0.04 2.88 3.15 3h3kA1 ASN 368 HB3 0.04 -0.05 0.04 -0.04 2.79 2.78 3h3kA1 ASN 368 HD21 0.03 -0.04 0.00 -0.04 7.03 6.98 3h3kA1 ASN 368 HD22 0.03 -0.05 0.00 -0.04 7.74 7.68 3h3kA1 LYS 369 H 0.08 0.40 -0.17 -0.55 8.42 8.18 3h3kA1 LYS 369 HA 0.05 0.01 0.57 -0.75 4.32 4.20 3h3kA1 LYS 369 HB2 0.07 0.11 0.17 -0.04 1.87 2.17 3h3kA1 LYS 369 HB3 0.05 -0.01 -0.01 -0.04 1.79 1.77 3h3kA1 LYS 369 HG2 0.03 -0.04 0.02 -0.04 1.46 1.43 3h3kA1 LYS 369 HG3 0.04 0.05 0.03 -0.04 1.46 1.53 3h3kA1 LYS 369 HD2 0.04 -0.04 -0.15 -0.04 1.69 1.50 3h3kA1 LYS 369 HD3 0.03 0.01 -0.04 -0.04 1.68 1.64 3h3kA1 LYS 369 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.93 3h3kA1 LYS 369 HE3 0.03 -0.01 -0.05 -0.04 2.99 2.92 3h3kA1 VAL 370 H 0.14 0.68 -0.03 -0.55 8.24 8.48 3h3kA1 VAL 370 HA 0.41 0.03 0.52 -0.75 4.13 4.33 3h3kA1 VAL 370 HB 0.19 0.15 0.15 -0.04 2.12 2.57 3h3kA1 VAL 370 HG13 0.03 -0.01 -0.11 -0.04 0.97 0.84 3h3kA1 VAL 370 HG23 0.00 0.04 -0.01 -0.04 0.95 0.94 3h3kA1 LYS 371 H 0.13 0.56 -0.13 -0.55 8.42 8.43 3h3kA1 LYS 371 HA 0.11 0.02 0.40 -0.75 4.32 4.10 3h3kA1 LYS 371 HB2 0.08 0.05 0.20 -0.04 1.87 2.16 3h3kA1 LYS 371 HB3 0.07 -0.04 -0.02 -0.04 1.79 1.76 3h3kA1 LYS 371 HG2 0.07 0.01 0.02 -0.04 1.46 1.52 3h3kA1 LYS 371 HG3 0.09 0.01 0.05 -0.04 1.46 1.58 3h3kA1 LYS 371 HD2 0.05 0.09 0.01 -0.04 1.69 1.80 3h3kA1 LYS 371 HD3 0.06 -0.08 -0.03 -0.04 1.68 1.59 3h3kA1 LYS 371 HE2 0.05 -0.09 -0.01 -0.04 2.99 2.89 3h3kA1 LYS 371 HE3 0.05 0.05 -0.08 -0.04 2.99 2.96 3h3kA1 SER 372 H 0.08 0.54 -0.19 -0.55 8.46 8.33 3h3kA1 SER 372 HA 0.04 0.00 0.51 -0.75 4.49 4.29 3h3kA1 SER 372 HB2 0.03 0.11 0.18 -0.04 3.95 4.23 3h3kA1 SER 372 HB3 0.02 -0.09 0.03 -0.04 3.93 3.84 3h3kA1 ARG 373 H 0.07 0.61 -0.13 -0.55 8.46 8.45 3h3kA1 ARG 373 HA -0.09 -0.02 0.49 -0.75 4.34 3.97 3h3kA1 ARG 373 HB2 -0.17 0.05 0.13 -0.04 1.90 1.88 3h3kA1 ARG 373 HB3 -0.11 0.11 0.15 -0.04 1.80 1.91 3h3kA1 ARG 373 HG2 -0.51 -0.07 -0.14 -0.04 1.67 0.91 3h3kA1 ARG 373 HG3 -0.36 -0.06 0.04 -0.04 1.67 1.25 3h3kA1 ARG 373 HD2 -0.70 0.03 -0.01 -0.04 3.22 2.50 3h3kA1 ARG 373 HD3 -2.16 0.06 -0.01 -0.04 3.22 1.07 3h3kA1 LEU 374 H 0.25 0.67 -0.06 -0.55 8.37 8.68 3h3kA1 LEU 374 HA 0.18 -0.04 0.42 -0.75 4.35 4.17 3h3kA1 LEU 374 HB2 0.23 0.04 0.10 -0.04 1.64 1.96 3h3kA1 LEU 374 HB3 0.11 0.16 0.13 -0.04 1.64 2.01 3h3kA1 LEU 374 HG 0.02 -0.02 -0.16 -0.04 1.64 1.43 3h3kA1 LEU 374 HD13 0.01 -0.03 0.02 -0.04 0.93 0.89 3h3kA1 LEU 374 HD23 0.02 0.01 -0.04 -0.04 0.89 0.83 3h3kA1 LEU 375 H 0.06 0.55 -0.27 -0.55 8.37 8.16 3h3kA1 LEU 375 HA 0.05 -0.02 0.41 -0.75 4.35 4.03 3h3kA1 LEU 375 HB2 0.05 0.07 0.11 -0.04 1.64 1.83 3h3kA1 LEU 375 HB3 0.04 0.15 0.18 -0.04 1.64 1.97 3h3kA1 LEU 375 HG 0.06 -0.05 -0.18 -0.04 1.64 1.43 3h3kA1 LEU 375 HD13 0.11 -0.02 -0.02 -0.04 0.93 0.95 3h3kA1 LEU 375 HD23 0.03 0.00 -0.01 -0.04 0.89 0.87 3h3kA1 ARG 376 H -0.00 0.59 -0.03 -0.55 8.46 8.46 3h3kA1 ARG 376 HA 0.00 -0.02 0.47 -0.75 4.34 4.04 3h3kA1 ARG 376 HB2 -0.06 0.12 0.19 -0.04 1.90 2.10 3h3kA1 ARG 376 HB3 -0.05 -0.07 0.03 -0.04 1.80 1.67 3h3kA1 ARG 376 HG2 -0.01 -0.07 0.04 -0.04 1.67 1.60 3h3kA1 ARG 376 HG3 -0.02 0.24 0.08 -0.04 1.67 1.94 3h3kA1 ARG 376 HD2 -0.03 -0.05 0.00 -0.04 3.22 3.10 3h3kA1 ARG 376 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.11 3h3kA1 GLU 377 H -0.06 0.69 -0.11 -0.55 8.60 8.58 3h3kA1 GLU 377 HA -0.09 -0.02 0.48 -0.75 4.29 3.91 3h3kA1 GLU 377 HB2 -0.06 0.20 0.17 -0.04 2.09 2.36 3h3kA1 GLU 377 HB3 -0.09 -0.07 0.02 -0.04 1.99 1.82 3h3kA1 GLU 377 HG2 -0.14 0.16 0.06 -0.04 2.34 2.38 3h3kA1 GLU 377 HG3 -0.00 -0.03 -0.05 -0.04 2.34 2.22 3h3kA1 LEU 378 H -0.12 0.61 -0.09 -0.55 8.37 8.22 3h3kA1 LEU 378 HA -0.53 0.01 0.46 -0.75 4.35 3.54 3h3kA1 LEU 378 HB2 -0.11 0.13 0.15 -0.04 1.64 1.76 3h3kA1 LEU 378 HB3 -0.58 -0.11 -0.02 -0.04 1.64 0.89 3h3kA1 LEU 378 HG -0.25 0.19 0.04 -0.04 1.64 1.58 3h3kA1 LEU 378 HD13 -0.11 -0.01 -0.05 -0.04 0.93 0.72 3h3kA1 LEU 378 HD23 -1.15 -0.02 -0.13 -0.04 0.89 -0.45 3h3kA1 ASP 379 H 0.01 0.71 -0.06 -0.55 8.40 8.50 3h3kA1 ASP 379 HA 0.21 -0.02 0.52 -0.75 4.63 4.59 3h3kA1 ASP 379 HB2 0.04 0.15 0.20 -0.04 2.71 3.06 3h3kA1 ASP 379 HB3 0.07 -0.06 -0.02 -0.04 2.70 2.66 3h3kA1 ALA 380 H -0.03 0.58 -0.19 -0.55 8.40 8.22 3h3kA1 ALA 380 HA 0.00 -0.01 0.45 -0.75 4.34 4.03 3h3kA1 ALA 380 HB3 -0.04 0.04 0.12 -0.04 1.41 1.50 3h3kA1 LEU 381 H -0.06 0.58 -0.04 -0.55 8.37 8.30 3h3kA1 LEU 381 HA -0.00 -0.02 0.44 -0.75 4.35 4.02 3h3kA1 LEU 381 HB2 -0.06 0.11 0.17 -0.04 1.64 1.82 3h3kA1 LEU 381 HB3 0.17 -0.02 0.00 -0.04 1.64 1.75 3h3kA1 LEU 381 HG -0.11 0.12 0.07 -0.04 1.64 1.68 3h3kA1 LEU 381 HD13 -0.21 -0.01 0.00 -0.04 0.93 0.67 3h3kA1 LEU 381 HD23 -0.05 -0.02 0.01 -0.04 0.89 0.80 3h3kA1 ALA 382 H 0.09 0.64 -0.19 -0.55 8.40 8.39 3h3kA1 ALA 382 HA 0.03 0.01 0.41 -0.75 4.34 4.04 3h3kA1 ALA 382 HB3 0.07 0.02 0.10 -0.04 1.41 1.56 3h3kA1 ALA 383 H 0.05 0.52 -0.22 -0.55 8.40 8.19 3h3kA1 ALA 383 HA 0.04 0.01 0.49 -0.75 4.34 4.13 3h3kA1 ALA 383 HB3 0.03 0.04 0.10 -0.04 1.41 1.53 3h3kA1 MET 384 H 0.02 0.48 -0.11 -0.55 8.47 8.32 3h3kA1 MET 384 HA 0.03 -0.03 0.40 -0.75 4.52 4.18 3h3kA1 MET 384 HB2 -0.00 0.20 0.08 -0.04 2.15 2.39 3h3kA1 MET 384 HB3 0.00 -0.04 -0.14 -0.04 2.03 1.81 3h3kA1 MET 384 HG2 0.00 -0.08 -0.07 -0.04 2.63 2.44 3h3kA1 MET 384 HG3 -0.00 0.19 0.01 -0.04 2.56 2.71 3h3kA1 MET 384 HE3 -0.05 0.06 -0.49 -0.04 2.10 1.58 3h3kA1 ALA 385 H 0.02 0.38 -0.42 -0.55 8.40 7.83 3h3kA1 ALA 385 HA 0.01 0.12 -0.07 -0.75 4.34 3.65 3h3kA1 ALA 385 HB3 -0.04 0.06 -0.14 -0.04 1.41 1.24 3h3kA1 GLU 386 H 0.03 0.39 -0.17 -0.55 8.60 8.30 3h3kA1 GLU 386 HA 0.03 0.04 0.47 -0.75 4.29 4.08 3h3kA1 GLU 386 HB2 0.03 0.09 0.14 -0.04 2.09 2.31 3h3kA1 GLU 386 HB3 0.03 -0.06 -0.00 -0.04 1.99 1.91 3h3kA1 GLU 386 HG2 0.03 -0.03 0.02 -0.04 2.34 2.33 3h3kA1 GLU 386 HG3 0.04 0.10 0.03 -0.04 2.34 2.47 3h3kA1 SER 387 H 0.05 0.36 -0.25 -0.55 8.46 8.08 3h3kA1 SER 387 HA 0.03 0.08 0.49 -0.75 4.49 4.33 3h3kA1 SER 387 HB2 0.02 -0.11 0.12 -0.04 3.95 3.95 3h3kA1 SER 387 HB3 0.03 0.00 0.08 -0.04 3.93 4.01 3h3kA1 HIS 388 H 0.13 0.27 -0.44 -0.55 8.41 7.82 3h3kA1 HIS 388 HA 0.03 0.05 0.69 -0.75 4.63 4.65 3h3kA1 HIS 388 HB2 0.01 0.26 0.16 -0.04 3.26 3.66 3h3kA1 HIS 388 HB3 0.01 -0.12 0.12 -0.04 3.20 3.17 3h3kA1 HIS 388 HD2 0.06 0.28 0.03 -0.04 6.97 7.30 3h3kA1 HIS 388 HE1 0.06 -0.00 -0.04 -0.04 7.75 7.72 3h3kA1 PRO 389 HA -0.02 0.30 0.35 -0.51 4.44 4.56 3h3kA1 PRO 389 HB2 -0.69 -0.02 -0.13 -0.04 2.28 1.41 3h3kA1 PRO 389 HB3 -0.01 0.19 -0.15 -0.04 2.02 2.01 3h3kA1 PRO 389 HG2 -0.29 -0.05 0.04 -0.04 2.03 1.68 3h3kA1 PRO 389 HG3 -0.05 -0.03 -0.00 -0.04 2.03 1.91 3h3kA1 PRO 389 HD2 -0.96 0.01 0.21 -0.04 3.68 2.90 3h3kA1 PRO 389 HD3 -0.20 0.19 0.19 -0.04 3.65 3.78 3h3kA1 PHE 390 H 0.34 0.04 -0.20 -0.55 8.34 7.97 3h3kA1 PHE 390 HA 0.01 0.20 0.65 -0.75 4.62 4.72 3h3kA1 PHE 390 HB2 -0.13 -0.09 -0.01 -0.04 3.15 2.88 3h3kA1 PHE 390 HB3 -0.48 0.09 0.08 -0.04 3.06 2.71 3h3kA1 PHE 390 HD2 -1.42 -0.02 -0.12 -0.04 7.28 5.68 3h3kA1 PHE 390 HE2 -1.19 -0.04 -0.23 -0.04 7.38 5.88 3h3kA1 PHE 390 HZ -2.25 0.02 -0.34 -0.04 7.32 4.71 3h3kA1 GLY 391 H 0.21 0.43 -0.55 -0.55 8.43 7.97 3h3kA1 GLY 391 HA2 0.09 0.46 0.30 -0.51 4.01 4.34 3h3kA1 GLY 391 HA3 0.12 -0.03 0.23 -0.51 4.01 3.81 3h3kA1 ILE 392 H -0.16 -0.03 -0.34 -0.55 8.25 7.18 3h3kA1 ILE 392 HA -0.17 0.23 0.77 -0.75 4.18 4.26 3h3kA1 ILE 392 HB -0.40 0.00 -0.15 -0.04 1.89 1.30 3h3kA1 ILE 392 HG12 -0.57 -0.06 -0.15 -0.04 1.49 0.66 3h3kA1 ILE 392 HG13 -0.97 -0.07 -0.15 -0.04 1.21 -0.02 3h3kA1 ILE 392 HG23 -0.24 0.05 -0.29 -0.04 0.93 0.41 3h3kA1 ILE 392 HD13 -0.77 0.00 -0.13 -0.04 0.88 -0.06 3h3kA1 PRO 393 HA -0.07 0.08 0.30 -0.51 4.44 4.25 3h3kA1 PRO 393 HB2 -0.02 -0.05 0.16 -0.04 2.28 2.32 3h3kA1 PRO 393 HB3 0.02 0.11 0.00 -0.04 2.02 2.10 3h3kA1 PRO 393 HG2 -0.10 0.01 0.07 -0.04 2.03 1.97 3h3kA1 PRO 393 HG3 0.00 0.02 -0.04 -0.04 2.03 1.97 3h3kA1 PRO 393 HD2 -0.19 0.08 0.07 -0.04 3.68 3.59 3h3kA1 PRO 393 HD3 -0.14 0.19 0.15 -0.04 3.65 3.81 3h3kA1 MET 394 H -0.14 0.66 0.11 -0.55 8.47 8.54 3h3kA1 MET 394 HA -0.20 0.07 0.69 -0.75 4.52 4.32 3h3kA1 MET 394 HB2 -0.37 0.01 -0.20 -0.04 2.15 1.55 3h3kA1 MET 394 HB3 -0.47 0.00 -0.11 -0.04 2.03 1.40 3h3kA1 MET 394 HG2 -0.37 -0.02 -0.76 -0.04 2.63 1.44 3h3kA1 MET 394 HG3 -0.57 -0.00 -0.23 -0.04 2.56 1.72 3h3kA1 MET 394 HE3 -1.05 0.02 -0.14 -0.04 2.10 0.89 3h3kA1 ARG 395 H -0.08 0.12 0.13 -0.55 8.46 8.08 3h3kA1 ARG 395 HA 0.16 0.28 0.72 -0.75 4.34 4.74 3h3kA1 ARG 395 HB2 0.01 -0.06 0.04 -0.04 1.90 1.85 3h3kA1 ARG 395 HB3 0.06 -0.09 0.13 -0.04 1.80 1.85 3h3kA1 ARG 395 HG2 0.05 0.09 0.04 -0.04 1.67 1.81 3h3kA1 ARG 395 HG3 0.02 0.04 -0.26 -0.04 1.67 1.43 3h3kA1 ARG 395 HD2 -0.00 -0.03 -0.05 -0.04 3.22 3.10 3h3kA1 ARG 395 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.16 3h3kA1 ASP 396 H 0.13 0.23 0.13 -0.55 8.40 8.34 3h3kA1 ASP 396 HA 0.35 0.08 0.41 -0.75 4.63 4.71 3h3kA1 ASP 396 HB2 0.07 0.02 0.16 -0.04 2.71 2.92 3h3kA1 ASP 396 HB3 0.06 0.04 0.05 -0.04 2.70 2.81 3h3kA1 ASP 397 H 0.07 0.07 -0.22 -0.55 8.40 7.78 3h3kA1 ASP 397 HA 0.07 0.14 0.38 -0.75 4.63 4.46 3h3kA1 ASP 397 HB2 0.05 0.04 0.07 -0.04 2.71 2.83 3h3kA1 ASP 397 HB3 0.04 -0.01 0.05 -0.04 2.70 2.74 3h3kA1 ASP 398 H -0.01 0.29 -0.44 -0.55 8.40 7.69 3h3kA1 ASP 398 HA -0.09 0.09 0.56 -0.75 4.63 4.44 3h3kA1 ASP 398 HB2 -0.39 0.14 0.11 -0.04 2.71 2.53 3h3kA1 ASP 398 HB3 -0.34 0.04 0.10 -0.04 2.70 2.45 3h3kA1 PHE 399 H 0.14 0.34 -0.39 -0.55 8.34 7.87 3h3kA1 PHE 399 HA -0.05 0.14 0.69 -0.75 4.62 4.65 3h3kA1 PHE 399 HB2 -0.03 0.02 0.15 -0.04 3.15 3.26 3h3kA1 PHE 399 HB3 -0.04 0.11 -0.08 -0.04 3.06 3.01 3h3kA1 PHE 399 HD2 -0.05 0.07 -0.02 -0.04 7.28 7.24 3h3kA1 PHE 399 HE2 -0.08 -0.01 -0.26 -0.04 7.38 6.99 3h3kA1 PHE 399 HZ -0.24 0.03 -0.16 -0.04 7.32 6.90 3h3kA1 ILE 400 H 0.01 0.39 0.06 -0.55 8.25 8.16 3h3kA1 ILE 400 HA 0.29 -0.02 0.72 -0.75 4.18 4.42 3h3kA1 ILE 400 HB 0.17 -0.15 0.13 -0.04 1.89 2.00 3h3kA1 ILE 400 HG12 -0.00 0.19 -0.05 -0.04 1.49 1.60 3h3kA1 ILE 400 HG13 0.09 0.16 -0.38 -0.04 1.21 1.04 3h3kA1 ILE 400 HG23 0.17 -0.01 -0.18 -0.04 0.93 0.88 3h3kA1 ILE 400 HD13 0.02 -0.03 -0.02 -0.04 0.88 0.81 3h3kA1 TRP 401 H 0.36 0.05 0.13 -0.55 7.97 7.96 3h3kA1 TRP 401 HA 0.06 0.19 0.55 -0.75 4.62 4.66 3h3kA1 TRP 401 HB2 0.11 -0.05 0.19 -0.04 3.23 3.44 3h3kA1 TRP 401 HB3 0.17 -0.02 0.13 -0.04 3.23 3.47 3h3kA1 TRP 401 HD1 0.33 0.03 -0.13 -0.04 7.22 7.41 3h3kA1 TRP 401 HE1 0.49 0.03 0.04 -0.04 10.20 10.71 3h3kA1 TRP 401 HE3 0.12 -0.01 0.06 -0.04 7.59 7.71 3h3kA1 TRP 401 HZ2 0.22 0.03 -0.07 -0.04 7.44 7.58 3h3kA1 TRP 401 HZ3 0.16 0.05 0.05 -0.04 7.13 7.35 3h3kA1 TRP 401 HH2 0.25 0.01 -0.01 -0.04 7.19 7.40 3h3kA1 GLY 402 H 0.07 0.20 0.16 -0.55 8.43 8.31 3h3kA1 GLY 402 HA2 -0.89 0.02 0.41 -0.51 4.01 3.04 3h3kA1 GLY 402 HA3 -0.02 0.01 0.51 -0.51 4.01 3.99 3h3kA1 SER 403 H -0.15 0.38 -0.01 -0.55 8.46 8.14 3h3kA1 SER 403 HA -0.18 -0.01 0.39 -0.75 4.49 3.93 3h3kA1 SER 403 HB2 -0.24 -0.10 0.06 -0.04 3.95 3.63 3h3kA1 SER 403 HB3 -0.04 0.06 0.23 -0.04 3.93 4.14 3h3kA1 ASN 404 H -0.38 0.74 0.02 -0.55 8.53 8.36 3h3kA1 ASN 404 HA -0.23 0.03 0.50 -0.75 4.76 4.31 3h3kA1 ASN 404 HB2 -0.44 0.15 -0.00 -0.04 2.88 2.55 3h3kA1 ASN 404 HB3 -0.23 -0.05 -0.05 -0.04 2.79 2.42 3h3kA1 ASN 404 HD21 -1.11 -0.10 -0.07 -0.04 7.03 5.71 3h3kA1 ASN 404 HD22 -0.39 0.55 -0.13 -0.04 7.74 7.73 3h3kA1 MET 405 H -0.42 0.31 -0.26 -0.55 8.47 7.55 3h3kA1 MET 405 HA -0.03 0.05 0.57 -0.75 4.52 4.36 3h3kA1 MET 405 HB2 -0.18 -0.05 0.11 -0.04 2.15 1.99 3h3kA1 MET 405 HB3 0.02 0.16 0.14 -0.04 2.03 2.32 3h3kA1 MET 405 HG2 0.18 -0.09 -0.05 -0.04 2.63 2.63 3h3kA1 MET 405 HG3 0.42 0.13 0.13 -0.04 2.56 3.19 3h3kA1 MET 405 HE3 0.23 -0.02 0.02 -0.04 2.10 2.29 3h3kA1 VAL 406 H -0.14 0.41 0.01 -0.55 8.24 7.97 3h3kA1 VAL 406 HA -0.08 -0.03 0.47 -0.75 4.13 3.74 3h3kA1 VAL 406 HB -0.24 0.19 0.21 -0.04 2.12 2.24 3h3kA1 VAL 406 HG13 -0.18 -0.01 -0.03 -0.04 0.97 0.70 3h3kA1 VAL 406 HG23 -0.08 0.03 0.04 -0.04 0.95 0.90 3h3kA1 LEU 407 H -0.23 0.57 -0.22 -0.55 8.37 7.94 3h3kA1 LEU 407 HA -0.22 0.06 0.37 -0.75 4.35 3.80 3h3kA1 LEU 407 HB2 -0.38 -0.01 0.02 -0.04 1.64 1.23 3h3kA1 LEU 407 HB3 -0.25 0.15 0.14 -0.04 1.64 1.64 3h3kA1 LEU 407 HG -0.20 -0.01 -0.28 -0.04 1.64 1.11 3h3kA1 LEU 407 HD13 -0.29 -0.02 -0.07 -0.04 0.93 0.50 3h3kA1 LEU 407 HD23 -0.45 0.01 -0.05 -0.04 0.89 0.36 3h3kA1 LEU 408 H -0.12 0.51 -0.10 -0.55 8.37 8.11 3h3kA1 LEU 408 HA -0.07 0.02 0.34 -0.75 4.35 3.89 3h3kA1 LEU 408 HB2 -0.01 0.04 0.09 -0.04 1.64 1.72 3h3kA1 LEU 408 HB3 0.01 -0.06 -0.18 -0.04 1.64 1.36 3h3kA1 LEU 408 HG -0.11 0.18 0.07 -0.04 1.64 1.74 3h3kA1 LEU 408 HD13 -0.03 -0.04 -0.12 -0.04 0.93 0.70 3h3kA1 LEU 408 HD23 -0.10 -0.02 -0.10 -0.04 0.89 0.63 3h3kA1 ASN 409 H -0.04 0.75 -0.10 -0.55 8.53 8.58 3h3kA1 ASN 409 HA -0.07 0.00 0.48 -0.75 4.76 4.41 3h3kA1 ASN 409 HB2 -0.06 0.18 0.13 -0.04 2.88 3.09 3h3kA1 ASN 409 HB3 -0.10 -0.16 -0.00 -0.04 2.79 2.48 3h3kA1 ASN 409 HD21 0.12 0.08 -0.14 -0.04 7.03 7.05 3h3kA1 ASN 409 HD22 -0.00 -0.11 -0.09 -0.04 7.74 7.50 3h3kA1 ARG 410 H -0.08 0.45 -0.32 -0.55 8.46 7.96 3h3kA1 ARG 410 HA -0.07 -0.02 0.50 -0.75 4.34 4.00 3h3kA1 ARG 410 HB2 -0.08 0.20 0.20 -0.04 1.90 2.19 3h3kA1 ARG 410 HB3 0.00 -0.06 0.04 -0.04 1.80 1.74 3h3kA1 ARG 410 HG2 -0.09 -0.11 0.06 -0.04 1.67 1.49 3h3kA1 ARG 410 HG3 -0.10 0.11 0.11 -0.04 1.67 1.75 3h3kA1 ARG 410 HD2 -0.15 0.07 0.01 -0.04 3.22 3.11 3h3kA1 ARG 410 HD3 -0.09 0.02 0.08 -0.04 3.22 3.18 3h3kA1 ALA 411 H -0.02 0.50 -0.08 -0.55 8.40 8.25 3h3kA1 ALA 411 HA 0.11 0.01 0.45 -0.75 4.34 4.15 3h3kA1 ALA 411 HB3 -0.02 0.03 0.05 -0.04 1.41 1.44 3h3kA1 MET 412 H -0.00 0.61 -0.18 -0.55 8.47 8.35 3h3kA1 MET 412 HA 0.14 0.01 0.37 -0.75 4.52 4.28 3h3kA1 MET 412 HB2 -0.06 0.09 0.12 -0.04 2.15 2.26 3h3kA1 MET 412 HB3 -0.16 0.15 0.19 -0.04 2.03 2.17 3h3kA1 MET 412 HG2 -0.53 -0.02 -0.16 -0.04 2.63 1.87 3h3kA1 MET 412 HG3 -1.13 -0.02 -0.01 -0.04 2.56 1.36 3h3kA1 MET 412 HE3 -0.63 -0.01 -0.06 -0.04 2.10 1.36 3h3kA1 ALA 413 H -0.08 0.50 -0.23 -0.55 8.40 8.04 3h3kA1 ALA 413 HA -0.17 -0.02 0.37 -0.75 4.34 3.76 3h3kA1 ALA 413 HB3 -0.18 0.04 0.09 -0.04 1.41 1.32 3h3kA1 PHE 414 H 0.13 0.41 -0.17 -0.55 8.34 8.16 3h3kA1 PHE 414 HA -0.03 -0.01 0.49 -0.75 4.62 4.31 3h3kA1 PHE 414 HB2 -0.05 0.24 0.18 -0.04 3.15 3.48 3h3kA1 PHE 414 HB3 -0.06 -0.11 0.00 -0.04 3.06 2.85 3h3kA1 PHE 414 HD2 -0.09 0.10 0.04 -0.04 7.28 7.29 3h3kA1 PHE 414 HE2 -0.52 -0.04 -0.09 -0.04 7.38 6.69 3h3kA1 PHE 414 HZ -0.26 0.01 -0.05 -0.04 7.32 6.98 3h3kA1 LEU 415 H 0.18 0.40 -0.22 -0.55 8.37 8.19 3h3kA1 LEU 415 HA 0.18 0.03 0.50 -0.75 4.35 4.30 3h3kA1 LEU 415 HB2 0.47 0.09 0.07 -0.04 1.64 2.23 3h3kA1 LEU 415 HB3 0.45 0.00 -0.01 -0.04 1.64 2.04 3h3kA1 LEU 415 HG 0.15 0.11 0.03 -0.04 1.64 1.89 3h3kA1 LEU 415 HD13 0.19 -0.02 -0.08 -0.04 0.93 0.98 3h3kA1 LEU 415 HD23 0.08 -0.02 -0.10 -0.04 0.89 0.82 3h3kA1 LEU 416 H 0.04 0.63 -0.03 -0.55 8.37 8.46 3h3kA1 LEU 416 HA -0.17 0.06 0.46 -0.75 4.35 3.95 3h3kA1 LEU 416 HB2 -0.13 0.08 0.13 -0.04 1.64 1.67 3h3kA1 LEU 416 HB3 -0.10 -0.04 -0.07 -0.04 1.64 1.38 3h3kA1 LEU 416 HG -0.47 0.14 -0.04 -0.04 1.64 1.23 3h3kA1 LEU 416 HD13 -0.36 -0.03 -0.15 -0.04 0.93 0.34 3h3kA1 LEU 416 HD23 -0.58 -0.01 -0.05 -0.04 0.89 0.21 3h3kA1 ALA 417 H 0.03 0.46 -0.20 -0.55 8.40 8.15 3h3kA1 ALA 417 HA 0.05 -0.01 0.33 -0.75 4.34 3.96 3h3kA1 ALA 417 HB3 0.02 0.03 0.11 -0.04 1.41 1.53 3h3kA1 GLU 418 H 0.16 0.28 -0.41 -0.55 8.60 8.09 3h3kA1 GLU 418 HA 0.11 -0.01 0.29 -0.75 4.29 3.92 3h3kA1 GLU 418 HB2 0.23 0.21 0.05 -0.04 2.09 2.53 3h3kA1 GLU 418 HB3 0.16 -0.06 0.05 -0.04 1.99 2.10 3h3kA1 GLU 418 HG2 0.11 -0.11 0.11 -0.04 2.34 2.41 3h3kA1 GLU 418 HG3 0.13 0.24 0.21 -0.04 2.34 2.87 3h3kA1 GLY 419 H 0.27 0.46 -0.37 -0.55 8.43 8.24 3h3kA1 GLY 419 HA2 -0.01 0.07 0.62 -0.51 4.01 4.18 3h3kA1 GLY 419 HA3 0.03 0.07 0.30 -0.51 4.01 3.90 3h3kA1 VAL 420 H 0.09 0.39 -0.36 -0.55 8.24 7.81 3h3kA1 VAL 420 HA 0.02 0.24 0.82 -0.75 4.13 4.46 3h3kA1 VAL 420 HB 0.03 -0.02 0.11 -0.04 2.12 2.20 3h3kA1 VAL 420 HG13 0.05 0.02 -0.26 -0.04 0.97 0.74 3h3kA1 VAL 420 HG23 0.05 -0.02 -0.03 -0.04 0.95 0.91 3h3kA1 GLY 421 H 0.05 0.24 -0.31 -0.55 8.43 7.87 3h3kA1 GLY 421 HA2 0.04 0.01 0.22 -0.51 4.01 3.78 3h3kA1 GLY 421 HA3 0.03 0.05 0.27 -0.51 4.01 3.85 3h3kA1 VAL 422 H 0.06 0.56 -0.26 -0.55 8.24 8.05 3h3kA1 VAL 422 HA 0.06 0.11 0.82 -0.75 4.13 4.36 3h3kA1 VAL 422 HB 0.06 -0.00 0.08 -0.04 2.12 2.21 3h3kA1 VAL 422 HG13 0.06 -0.04 -0.15 -0.04 0.97 0.80 3h3kA1 VAL 422 HG23 0.06 0.04 -0.12 -0.04 0.95 0.89 3h3kA1 LEU 423 H 0.06 0.23 -0.12 -0.55 8.37 8.00 3h3kA1 LEU 423 HA 0.11 0.16 0.64 -0.75 4.35 4.50 3h3kA1 LEU 423 HB2 0.05 -0.01 0.12 -0.04 1.64 1.76 3h3kA1 LEU 423 HB3 0.07 0.00 -0.02 -0.04 1.64 1.66 3h3kA1 LEU 423 HG 0.09 0.07 -0.06 -0.04 1.64 1.70 3h3kA1 LEU 423 HD13 0.06 0.00 -0.31 -0.04 0.93 0.65 3h3kA1 LEU 423 HD23 0.06 0.00 -0.02 -0.04 0.89 0.89 3h3kA1 HIS 424 H 0.22 0.27 0.08 -0.55 8.41 8.44 3h3kA1 HIS 424 HA 0.08 0.20 0.70 -0.75 4.63 4.86 3h3kA1 HIS 424 HB2 0.12 0.07 -0.00 -0.04 3.26 3.41 3h3kA1 HIS 424 HB3 0.34 -0.04 0.09 -0.04 3.20 3.54 3h3kA1 HIS 424 HD2 0.07 0.05 -0.08 -0.04 6.97 6.96 3h3kA1 HIS 424 HE1 0.09 0.04 -0.01 -0.04 7.75 7.82 3h3kA1 PRO 425 HA 0.06 0.11 0.31 -0.51 4.44 4.41 3h3kA1 PRO 425 HB2 0.00 0.04 -0.01 -0.04 2.28 2.27 3h3kA1 PRO 425 HB3 -0.02 0.06 0.11 -0.04 2.02 2.13 3h3kA1 PRO 425 HG2 -0.20 0.01 0.06 -0.04 2.03 1.86 3h3kA1 PRO 425 HG3 -0.15 0.06 0.08 -0.04 2.03 1.98 3h3kA1 PRO 425 HD2 -1.01 0.06 0.23 -0.04 3.68 2.93 3h3kA1 PRO 425 HD3 -0.20 0.25 0.24 -0.04 3.65 3.90 3h3kA1 ALA 426 H 0.66 0.10 -0.34 -0.55 8.40 8.27 3h3kA1 ALA 426 HA 0.01 0.14 0.61 -0.75 4.34 4.35 3h3kA1 ALA 426 HB3 -0.03 0.03 0.04 -0.04 1.41 1.40 3h3kA1 ALA 427 H 0.06 0.54 -0.28 -0.55 8.40 8.17 3h3kA1 ALA 427 HA -0.41 0.01 0.17 -0.75 4.34 3.36 3h3kA1 ALA 427 HB3 -0.08 0.02 0.03 -0.04 1.41 1.35 3h3kA1 HIS 428 H -0.08 0.18 -0.12 -0.55 8.41 7.84 3h3kA1 HIS 428 HA -0.01 0.12 0.47 -0.75 4.63 4.46 3h3kA1 HIS 428 HB2 0.01 0.01 0.06 -0.04 3.26 3.30 3h3kA1 HIS 428 HB3 0.01 0.03 0.05 -0.04 3.20 3.25 3h3kA1 HIS 428 HD2 0.05 -0.00 0.00 -0.04 6.97 6.98 3h3kA1 HIS 428 HE1 0.11 0.08 -0.03 -0.04 7.75 7.86 3h3kA1 THR 429 H 0.01 0.13 -0.17 -0.55 8.28 7.70 3h3kA1 THR 429 HA 0.02 0.03 0.54 -0.75 4.39 4.23 3h3kA1 THR 429 HB -0.06 0.09 0.13 -0.04 4.32 4.44 3h3kA1 THR 429 HG23 0.00 0.01 -0.07 -0.04 1.22 1.12 3h3kA1 VAL 430 H -0.22 0.65 -0.07 -0.55 8.24 8.05 3h3kA1 VAL 430 HA -0.15 0.15 0.41 -0.75 4.13 3.79 3h3kA1 VAL 430 HB -0.58 0.12 0.10 -0.04 2.12 1.72 3h3kA1 VAL 430 HG13 -0.20 -0.02 -0.13 -0.04 0.97 0.58 3h3kA1 VAL 430 HG23 -0.58 0.02 -0.01 -0.04 0.95 0.34 3h3kA1 ALA 431 H -0.10 0.44 -0.16 -0.55 8.40 8.03 3h3kA1 ALA 431 HA -0.05 -0.02 0.42 -0.75 4.34 3.93 3h3kA1 ALA 431 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 3h3kA1 GLN 432 H 0.01 0.57 -0.12 -0.55 8.47 8.39 3h3kA1 GLN 432 HA 0.01 -0.02 0.46 -0.75 4.36 4.06 3h3kA1 GLN 432 HB2 0.07 0.03 0.17 -0.04 2.15 2.38 3h3kA1 GLN 432 HB3 0.06 0.11 0.19 -0.04 2.02 2.34 3h3kA1 GLN 432 HG2 0.11 -0.07 0.05 -0.04 2.40 2.45 3h3kA1 GLN 432 HG3 0.15 -0.02 -0.13 -0.04 2.39 2.35 3h3kA1 GLN 432 HE21 0.32 -0.02 0.07 -0.04 6.97 7.30 3h3kA1 GLN 432 HE22 0.17 -0.06 0.07 -0.04 7.69 7.83 3h3kA1 ARG 433 H 0.01 0.69 -0.09 -0.55 8.46 8.51 3h3kA1 ARG 433 HA 0.13 -0.03 0.38 -0.75 4.34 4.07 3h3kA1 ARG 433 HB2 -0.03 0.09 0.09 -0.04 1.90 2.02 3h3kA1 ARG 433 HB3 0.03 0.05 -0.15 -0.04 1.80 1.69 3h3kA1 ARG 433 HG2 0.08 0.02 0.02 -0.04 1.67 1.74 3h3kA1 ARG 433 HG3 0.08 0.08 -0.02 -0.04 1.67 1.76 3h3kA1 ARG 433 HD2 0.34 -0.03 -0.16 -0.04 3.22 3.33 3h3kA1 ARG 433 HD3 0.36 0.11 -0.01 -0.04 3.22 3.63 3h3kA1 ALA 434 H -0.08 0.58 -0.22 -0.55 8.40 8.14 3h3kA1 ALA 434 HA -0.14 -0.01 0.42 -0.75 4.34 3.85 3h3kA1 ALA 434 HB3 -0.13 0.03 0.06 -0.04 1.41 1.33 3h3kA1 ALA 435 H -0.17 0.57 -0.10 -0.55 8.40 8.15 3h3kA1 ALA 435 HA -0.65 -0.02 0.41 -0.75 4.34 3.32 3h3kA1 ALA 435 HB3 -0.40 0.02 0.06 -0.04 1.41 1.05 3h3kA1 ASP 436 H -0.08 0.73 -0.07 -0.55 8.40 8.44 3h3kA1 ASP 436 HA 0.02 -0.08 0.41 -0.75 4.63 4.23 3h3kA1 ASP 436 HB2 0.10 0.19 0.16 -0.04 2.71 3.12 3h3kA1 ASP 436 HB3 0.20 -0.08 -0.06 -0.04 2.70 2.72 3h3kA1 TYR 437 H -0.04 0.74 -0.17 -0.55 8.29 8.27 3h3kA1 TYR 437 HA -0.36 0.15 0.32 -0.75 4.56 3.92 3h3kA1 TYR 437 HB2 -0.30 0.07 0.09 -0.04 3.06 2.88 3h3kA1 TYR 437 HB3 -0.24 0.10 0.15 -0.04 2.98 2.96 3h3kA1 TYR 437 HD2 -0.37 0.09 -0.12 -0.04 7.15 6.70 3h3kA1 TYR 437 HE2 -0.27 -0.07 -0.06 -0.04 6.85 6.41 3h3kA1 LEU 438 H -0.19 0.64 -0.11 -0.55 8.37 8.16 3h3kA1 LEU 438 HA -0.03 0.00 0.43 -0.75 4.35 4.00 3h3kA1 LEU 438 HB2 -0.32 0.14 0.11 -0.04 1.64 1.53 3h3kA1 LEU 438 HB3 -0.96 0.05 0.03 -0.04 1.64 0.73 3h3kA1 LEU 438 HG -0.10 -0.10 -0.10 -0.04 1.64 1.30 3h3kA1 LEU 438 HD13 -0.08 0.01 -0.01 -0.04 0.93 0.81 3h3kA1 LEU 438 HD23 -0.23 -0.01 -0.09 -0.04 0.89 0.53 3h3kA1 PHE 439 H -0.27 0.51 -0.36 -0.55 8.34 7.66 3h3kA1 PHE 439 HA -0.16 0.05 0.74 -0.75 4.62 4.50 3h3kA1 PHE 439 HB2 -0.14 0.08 0.15 -0.04 3.15 3.20 3h3kA1 PHE 439 HB3 -0.11 -0.24 0.21 -0.04 3.06 2.87 3h3kA1 PHE 439 HD2 -0.17 0.01 -0.20 -0.04 7.28 6.88 3h3kA1 PHE 439 HE2 -0.44 -0.01 -0.12 -0.04 7.38 6.77 3h3kA1 PHE 439 HZ -0.26 -0.00 -0.10 -0.04 7.32 6.92 3h3kA1 GLY 440 H -0.25 0.39 -0.39 -0.55 8.43 7.63 3h3kA1 GLY 440 HA2 -0.29 0.03 -0.41 -0.51 4.01 2.83 3h3kA1 GLY 440 HA3 -0.22 0.14 0.74 -0.51 4.01 4.17 3h3kA1 ALA 441 H -0.20 0.65 -0.05 -0.55 8.40 8.26 3h3kA1 ALA 441 HA -0.04 0.00 0.40 -0.75 4.34 3.95 3h3kA1 ALA 441 HB3 -0.29 -0.05 -0.35 -0.04 1.41 0.69 3h3kA1 ASN 442 H -0.35 0.55 0.08 -0.55 8.53 8.27 3h3kA1 ASN 442 HA -1.71 0.12 0.51 -0.75 4.76 2.92 3h3kA1 ASN 442 HB2 -0.59 -0.02 0.10 -0.04 2.88 2.33 3h3kA1 ASN 442 HB3 -1.24 0.16 -0.16 -0.04 2.79 1.51 3h3kA1 ASN 442 HD21 -0.72 0.56 0.05 -0.04 7.03 6.89 3h3kA1 ASN 442 HD22 -0.79 0.37 -0.10 -0.04 7.74 7.17 3h3kA1 PRO 443 HA -0.13 0.12 0.42 -0.51 4.44 4.35 3h3kA1 PRO 443 HB2 0.01 0.05 -0.10 -0.04 2.28 2.20 3h3kA1 PRO 443 HB3 0.23 0.03 0.05 -0.04 2.02 2.29 3h3kA1 PRO 443 HG2 -0.04 -0.06 -0.03 -0.04 2.03 1.86 3h3kA1 PRO 443 HG3 0.07 0.05 0.01 -0.04 2.03 2.11 3h3kA1 PRO 443 HD2 -0.26 0.17 0.12 -0.04 3.68 3.67 3h3kA1 PRO 443 HD3 -0.67 0.14 0.16 -0.04 3.65 3.23 3h3kA1 LEU 444 H -0.11 0.08 -0.27 -0.55 8.37 7.53 3h3kA1 LEU 444 HA 0.12 0.20 0.70 -0.75 4.35 4.61 3h3kA1 LEU 444 HB2 -0.08 -0.04 0.00 -0.04 1.64 1.47 3h3kA1 LEU 444 HB3 0.03 0.04 0.08 -0.04 1.64 1.75 3h3kA1 LEU 444 HG 0.02 -0.07 -0.03 -0.04 1.64 1.52 3h3kA1 LEU 444 HD13 0.18 -0.01 -0.00 -0.04 0.93 1.06 3h3kA1 LEU 444 HD23 0.07 0.03 0.02 -0.04 0.89 0.97 3h3kA1 GLY 445 H 0.15 0.33 -0.36 -0.55 8.43 8.01 3h3kA1 GLY 445 HA2 0.19 0.23 0.41 -0.51 4.01 4.33 3h3kA1 GLY 445 HA3 0.11 0.04 0.47 -0.51 4.01 4.12 3h3kA1 GLN 446 H -0.31 -0.05 -0.30 -0.55 8.47 7.26 3h3kA1 GLN 446 HA -0.27 0.25 0.57 -0.75 4.36 4.15 3h3kA1 GLN 446 HB2 -0.27 0.04 -0.17 -0.04 2.15 1.71 3h3kA1 GLN 446 HB3 -0.92 -0.11 -0.06 -0.04 2.02 0.90 3h3kA1 GLN 446 HG2 -0.84 -0.14 -0.22 -0.04 2.40 1.16 3h3kA1 GLN 446 HG3 -0.95 0.07 -0.63 -0.04 2.39 0.84 3h3kA1 GLN 446 HE21 -0.06 0.12 -0.42 -0.04 6.97 6.57 3h3kA1 GLN 446 HE22 -0.21 0.43 -0.20 -0.04 7.69 7.67 3h3kA1 CYS 447 H -0.24 0.49 0.21 -0.55 8.50 8.41 3h3kA1 CYS 447 HA -0.22 0.07 0.68 -0.75 4.58 4.36 3h3kA1 CYS 447 HB2 -0.11 -0.07 -0.06 -0.04 2.97 2.70 3h3kA1 CYS 447 HB3 -0.10 0.14 -0.00 -0.04 2.97 2.97 3h3kA1 TYR 448 H -0.09 0.90 0.30 -0.55 8.29 8.85 3h3kA1 TYR 448 HA -0.20 0.09 0.44 -0.75 4.56 4.13 3h3kA1 TYR 448 HB2 -0.20 0.11 0.18 -0.04 3.06 3.10 3h3kA1 TYR 448 HB3 -0.20 -0.10 0.18 -0.04 2.98 2.81 3h3kA1 TYR 448 HD2 -0.54 0.02 -0.02 -0.04 7.15 6.58 3h3kA1 TYR 448 HE2 -1.28 -0.04 -0.09 -0.04 6.85 5.40 3h3kA1 VAL 449 H 0.04 0.17 -0.43 -0.55 8.24 7.47 3h3kA1 VAL 449 HA -0.00 0.34 0.80 -0.75 4.13 4.52 3h3kA1 VAL 449 HB 0.09 -0.05 -0.11 -0.04 2.12 2.02 3h3kA1 VAL 449 HG13 0.01 0.04 -0.32 -0.04 0.97 0.66 3h3kA1 VAL 449 HG23 0.17 -0.01 -0.26 -0.04 0.95 0.81 3h3kA1 THR 450 H -0.06 0.47 0.15 -0.55 8.28 8.30 3h3kA1 THR 450 HA -0.04 0.15 0.69 -0.75 4.39 4.44 3h3kA1 THR 450 HB -0.10 0.16 -0.04 -0.04 4.32 4.29 3h3kA1 THR 450 HG23 -0.09 0.03 -0.08 -0.04 1.22 1.04 3h3kA1 GLY 451 H -0.07 0.27 0.20 -0.55 8.43 8.28 3h3kA1 GLY 451 HA2 -0.16 0.08 0.30 -0.51 4.01 3.72 3h3kA1 GLY 451 HA3 -0.22 0.01 0.35 -0.51 4.01 3.65 3h3kA1 PHE 452 H 0.04 0.26 -0.12 -0.55 8.34 7.97 3h3kA1 PHE 452 HA -0.09 0.18 0.85 -0.75 4.62 4.80 3h3kA1 PHE 452 HB2 -0.15 -0.01 -0.16 -0.04 3.15 2.78 3h3kA1 PHE 452 HB3 -0.23 -0.06 -0.01 -0.04 3.06 2.72 3h3kA1 PHE 452 HD2 -0.11 0.06 -0.14 -0.04 7.28 7.04 3h3kA1 PHE 452 HE2 -0.05 -0.06 -0.11 -0.04 7.38 7.11 3h3kA1 PHE 452 HZ -0.02 0.06 -0.20 -0.04 7.32 7.11 3h3kA1 GLY 453 H 0.05 0.11 0.09 -0.55 8.43 8.12 3h3kA1 GLY 453 HA2 -0.03 0.26 0.27 -0.51 4.01 4.01 3h3kA1 GLY 453 HA3 -0.05 0.02 0.36 -0.51 4.01 3.83 3h3kA1 GLN 454 H -0.06 0.09 0.20 -0.55 8.47 8.15 3h3kA1 GLN 454 HA -0.01 0.16 0.70 -0.75 4.36 4.45 3h3kA1 GLN 454 HB2 0.01 0.00 0.17 -0.04 2.15 2.29 3h3kA1 GLN 454 HB3 0.02 0.01 0.12 -0.04 2.02 2.13 3h3kA1 GLN 454 HG2 0.10 -0.02 0.08 -0.04 2.40 2.52 3h3kA1 GLN 454 HG3 0.04 0.02 0.03 -0.04 2.39 2.43 3h3kA1 GLN 454 HE21 0.07 0.17 0.04 -0.04 6.97 7.21 3h3kA1 GLN 454 HE22 0.04 -0.00 -0.10 -0.04 7.69 7.58 3h3kA1 ARG 455 H -0.08 -0.01 0.01 -0.55 8.46 7.82 3h3kA1 ARG 455 HA -0.05 0.20 0.75 -0.75 4.34 4.48 3h3kA1 ARG 455 HB2 -0.05 -0.01 0.10 -0.04 1.90 1.90 3h3kA1 ARG 455 HB3 -0.10 0.08 0.36 -0.04 1.80 2.09 3h3kA1 ARG 455 HG2 -0.07 -0.05 0.03 -0.04 1.67 1.54 3h3kA1 ARG 455 HG3 -0.04 0.00 0.08 -0.04 1.67 1.67 3h3kA1 ARG 455 HD2 -0.06 0.21 -0.12 -0.04 3.22 3.21 3h3kA1 ARG 455 HD3 -0.02 -0.10 -0.04 -0.04 3.22 3.03 3h3kA1 PRO 456 HA -0.07 0.16 0.61 -0.51 4.44 4.64 3h3kA1 PRO 456 HB2 -0.07 -0.02 0.02 -0.04 2.28 2.16 3h3kA1 PRO 456 HB3 -0.05 0.12 0.14 -0.04 2.02 2.18 3h3kA1 PRO 456 HG2 -0.09 -0.00 -0.11 -0.04 2.03 1.79 3h3kA1 PRO 456 HG3 -0.08 0.05 -0.11 -0.04 2.03 1.85 3h3kA1 PRO 456 HD2 -0.06 0.12 -0.10 -0.04 3.68 3.59 3h3kA1 PRO 456 HD3 -0.06 0.19 -0.56 -0.04 3.65 3.18 3h3kA1 VAL 457 H -0.04 0.26 -0.01 -0.55 8.24 7.90 3h3kA1 VAL 457 HA 0.01 0.03 0.64 -0.75 4.13 4.05 3h3kA1 VAL 457 HB -0.01 -0.04 -0.15 -0.04 2.12 1.87 3h3kA1 VAL 457 HG13 0.07 -0.02 -0.25 -0.04 0.97 0.73 3h3kA1 VAL 457 HG23 0.05 0.06 -0.11 -0.04 0.95 0.91 3h3kA1 ARG 458 H -0.13 0.00 0.11 -0.55 8.46 7.89 3h3kA1 ARG 458 HA -0.24 0.23 0.76 -0.75 4.34 4.33 3h3kA1 ARG 458 HB2 -0.73 -0.07 0.06 -0.04 1.90 1.12 3h3kA1 ARG 458 HB3 -0.69 0.09 0.07 -0.04 1.80 1.22 3h3kA1 ARG 458 HG2 -0.17 0.07 -0.43 -0.04 1.67 1.10 3h3kA1 ARG 458 HG3 -0.17 -0.03 -0.03 -0.04 1.67 1.40 3h3kA1 ARG 458 HD2 -0.27 0.16 0.06 -0.04 3.22 3.13 3h3kA1 ARG 458 HD3 -0.16 -0.03 -0.09 -0.04 3.22 2.90 3h3kA1 HIS 459 H -0.09 -0.09 -0.10 -0.55 8.41 7.59 3h3kA1 HIS 459 HA -0.00 0.38 0.81 -0.75 4.63 5.06 3h3kA1 HIS 459 HB2 -0.06 -0.14 -0.11 -0.04 3.26 2.91 3h3kA1 HIS 459 HB3 -0.08 -0.07 0.08 -0.04 3.20 3.08 3h3kA1 HIS 459 HD2 -0.04 0.15 0.05 -0.04 6.97 7.08 3h3kA1 HIS 459 HE1 -0.06 -0.06 0.00 -0.04 7.75 7.59 3h3kA1 PRO 460 HA 0.13 0.13 0.35 -0.51 4.44 4.54 3h3kA1 PRO 460 HB2 0.08 -0.02 -0.25 -0.04 2.28 2.04 3h3kA1 PRO 460 HB3 0.03 0.02 -0.11 -0.04 2.02 1.92 3h3kA1 PRO 460 HG2 0.08 -0.03 -0.06 -0.04 2.03 1.98 3h3kA1 PRO 460 HG3 -0.03 0.10 -0.13 -0.04 2.03 1.92 3h3kA1 PRO 460 HD2 0.03 0.29 -0.22 -0.04 3.68 3.73 3h3kA1 PRO 460 HD3 -0.02 0.07 -0.50 -0.04 3.65 3.16 3h3kA1 HIS 461 H 0.24 0.71 0.18 -0.55 8.41 8.99 3h3kA1 HIS 461 HA 0.09 0.21 0.66 -0.75 4.63 4.83 3h3kA1 HIS 461 HB2 0.12 0.02 -0.25 -0.04 3.26 3.11 3h3kA1 HIS 461 HB3 0.15 -0.16 0.09 -0.04 3.20 3.24 3h3kA1 HIS 461 HD2 0.07 -0.13 0.09 -0.04 6.97 6.95 3h3kA1 HIS 461 HE1 0.08 -0.05 0.04 -0.04 7.75 7.78 3h3kA1 HIS 462 H 0.02 0.52 0.06 -0.55 8.41 8.47 3h3kA1 HIS 462 HA -0.05 0.05 0.91 -0.75 4.63 4.78 3h3kA1 HIS 462 HB2 0.02 -0.03 -0.35 -0.04 3.26 2.86 3h3kA1 HIS 462 HB3 -0.01 0.04 -0.04 -0.04 3.20 3.15 3h3kA1 HIS 462 HD2 0.06 0.00 -0.03 -0.04 6.97 6.95 3h3kA1 HIS 462 HE1 0.01 0.09 -0.08 -0.04 7.75 7.73 3h3kA1 ARG 463 H -0.34 0.51 0.30 -0.55 8.46 8.37 3h3kA1 ARG 463 HA -0.15 0.13 0.31 -0.75 4.34 3.88 3h3kA1 ARG 463 HB2 -0.52 0.06 0.19 -0.04 1.90 1.59 3h3kA1 ARG 463 HB3 -0.08 0.24 -0.02 -0.04 1.80 1.90 3h3kA1 ARG 463 HG2 -0.14 0.00 0.07 -0.04 1.67 1.55 3h3kA1 ARG 463 HG3 -0.28 -0.10 0.10 -0.04 1.67 1.35 3h3kA1 ARG 463 HD2 -0.54 -0.07 0.10 -0.04 3.22 2.67 3h3kA1 ARG 463 HD3 -0.15 0.02 -0.03 -0.04 3.22 3.02 3h3kA1 PRO 464 HA 0.09 0.08 0.58 -0.51 4.44 4.68 3h3kA1 PRO 464 HB2 0.04 -0.01 -0.03 -0.04 2.28 2.24 3h3kA1 PRO 464 HB3 0.18 0.10 0.11 -0.04 2.02 2.37 3h3kA1 PRO 464 HG2 -0.03 0.11 0.03 -0.04 2.03 2.11 3h3kA1 PRO 464 HG3 0.17 0.04 0.08 -0.04 2.03 2.28 3h3kA1 PRO 464 HD2 -1.47 -0.02 -0.07 -0.04 3.68 2.08 3h3kA1 PRO 464 HD3 -0.34 0.13 0.13 -0.04 3.65 3.53 3h3kA1 SER 465 H -0.07 0.18 -0.29 -0.55 8.46 7.74 3h3kA1 SER 465 HA 0.31 0.08 0.55 -0.75 4.49 4.67 3h3kA1 SER 465 HB2 0.20 0.13 0.11 -0.04 3.95 4.35 3h3kA1 SER 465 HB3 0.14 0.09 -0.05 -0.04 3.93 4.07 3h3kA1 VAL 466 H 0.02 0.53 0.02 -0.55 8.24 8.26 3h3kA1 VAL 466 HA 0.06 -0.02 0.30 -0.75 4.13 3.71 3h3kA1 VAL 466 HB -0.04 0.24 0.10 -0.04 2.12 2.39 3h3kA1 VAL 466 HG13 -0.00 -0.08 -0.26 -0.04 0.97 0.59 3h3kA1 VAL 466 HG23 -0.02 -0.01 0.01 -0.04 0.95 0.88 3h3kA1 ALA 467 H 0.04 0.65 -0.21 -0.55 8.40 8.34 3h3kA1 ALA 467 HA 0.04 -0.03 0.33 -0.75 4.34 3.93 3h3kA1 ALA 467 HB3 0.06 -0.02 -0.11 -0.04 1.41 1.29 3h3kA1 ASP 468 H 0.14 0.25 -0.45 -0.55 8.40 7.79 3h3kA1 ASP 468 HA 0.04 0.08 0.79 -0.75 4.63 4.78 3h3kA1 ASP 468 HB2 0.09 0.02 0.07 -0.04 2.71 2.85 3h3kA1 ASP 468 HB3 0.24 0.04 0.20 -0.04 2.70 3.14 3h3kA1 ASP 469 H 0.19 0.37 0.09 -0.55 8.40 8.51 3h3kA1 ASP 469 HA 0.08 0.08 0.85 -0.75 4.63 4.88 3h3kA1 ASP 469 HB2 0.04 0.04 -0.05 -0.04 2.71 2.69 3h3kA1 ASP 469 HB3 0.18 0.23 0.22 -0.04 2.70 3.29 3h3kA1 VAL 470 H 0.09 0.15 0.07 -0.55 8.24 8.00 3h3kA1 VAL 470 HA 0.11 0.17 0.26 -0.75 4.13 3.92 3h3kA1 VAL 470 HB 0.05 -0.05 0.05 -0.04 2.12 2.13 3h3kA1 VAL 470 HG13 0.04 -0.02 0.07 -0.04 0.97 1.02 3h3kA1 VAL 470 HG23 0.04 0.00 0.03 -0.04 0.95 0.99 3h3kA1 ASP 471 H 0.13 -0.07 -0.45 -0.55 8.40 7.47 3h3kA1 ASP 471 HA 0.02 0.23 0.88 -0.75 4.63 5.00 3h3kA1 ASP 471 HB2 0.12 -0.03 -0.02 -0.04 2.71 2.74 3h3kA1 ASP 471 HB3 -0.11 0.01 0.06 -0.04 2.70 2.62 3h3kA1 HIS 472 H 0.19 0.13 -0.19 -0.55 8.41 7.99 3h3kA1 HIS 472 HA 0.04 0.21 0.86 -0.75 4.63 4.99 3h3kA1 HIS 472 HB2 0.08 -0.08 0.16 -0.04 3.26 3.39 3h3kA1 HIS 472 HB3 0.13 0.04 0.06 -0.04 3.20 3.39 3h3kA1 HIS 472 HD2 0.02 0.02 0.00 -0.04 6.97 6.96 3h3kA1 HIS 472 HE1 0.01 -0.05 -0.06 -0.04 7.75 7.60 3h3kA1 PRO 473 HA 0.22 0.10 0.47 -0.51 4.44 4.72 3h3kA1 PRO 473 HB2 -0.08 0.03 -0.05 -0.04 2.28 2.14 3h3kA1 PRO 473 HB3 0.03 0.02 -0.07 -0.04 2.02 1.96 3h3kA1 PRO 473 HG2 -0.07 -0.02 -0.14 -0.04 2.03 1.76 3h3kA1 PRO 473 HG3 -0.07 -0.02 -0.22 -0.04 2.03 1.67 3h3kA1 PRO 473 HD2 -0.01 0.02 0.12 -0.04 3.68 3.77 3h3kA1 PRO 473 HD3 -0.07 0.35 -0.12 -0.04 3.65 3.77 3h3kA1 VAL 474 H -0.36 0.01 0.07 -0.55 8.24 7.41 3h3kA1 VAL 474 HA -2.14 0.10 0.47 -0.75 4.13 1.80 3h3kA1 VAL 474 HB -0.53 -0.11 0.02 -0.04 2.12 1.45 3h3kA1 VAL 474 HG13 -1.05 0.06 -0.11 -0.04 0.97 -0.18 3h3kA1 VAL 474 HG23 -1.14 -0.00 -0.02 -0.04 0.95 -0.25 3h3kA1 PRO 475 HA -0.14 0.06 0.32 -0.51 4.44 4.17 3h3kA1 PRO 475 HB2 0.01 0.00 -0.03 -0.04 2.28 2.21 3h3kA1 PRO 475 HB3 -0.10 0.04 0.03 -0.04 2.02 1.94 3h3kA1 PRO 475 HG2 -0.05 0.01 -0.02 -0.04 2.03 1.93 3h3kA1 PRO 475 HG3 0.02 0.02 0.03 -0.04 2.03 2.06 3h3kA1 PRO 475 HD2 -1.02 0.05 0.17 -0.04 3.68 2.83 3h3kA1 PRO 475 HD3 -0.66 0.20 0.18 -0.04 3.65 3.34 3h3kA1 GLY 476 H 0.12 0.73 0.14 -0.55 8.43 8.87 3h3kA1 GLY 476 HA2 0.08 -0.02 0.15 -0.51 4.01 3.71 3h3kA1 GLY 476 HA3 0.06 0.12 0.05 -0.51 4.01 3.73 3h3kA1 MET 477 H -0.21 0.14 -0.23 -0.55 8.47 7.63 3h3kA1 MET 477 HA -0.80 0.13 0.69 -0.75 4.52 3.79 3h3kA1 MET 477 HB2 -0.35 -0.05 -0.03 -0.04 2.15 1.68 3h3kA1 MET 477 HB3 -0.70 -0.06 -0.14 -0.04 2.03 1.09 3h3kA1 MET 477 HG2 -0.87 0.04 -0.27 -0.04 2.63 1.49 3h3kA1 MET 477 HG3 -0.42 0.22 -0.37 -0.04 2.56 1.95 3h3kA1 MET 477 HE3 -0.28 0.02 -0.09 -0.04 2.10 1.70 3h3kA1 VAL 478 H -0.30 0.14 0.10 -0.55 8.24 7.63 3h3kA1 VAL 478 HA -0.05 0.26 0.73 -0.75 4.13 4.32 3h3kA1 VAL 478 HB 0.00 -0.12 -0.08 -0.04 2.12 1.88 3h3kA1 VAL 478 HG13 -0.04 0.03 -0.19 -0.04 0.97 0.73 3h3kA1 VAL 478 HG23 -0.03 0.01 -0.07 -0.04 0.95 0.82 3h3kA1 VAL 479 H -0.00 0.65 0.28 -0.55 8.24 8.62 3h3kA1 VAL 479 HA 0.15 0.24 0.64 -0.75 4.13 4.41 3h3kA1 VAL 479 HB 0.14 -0.10 0.09 -0.04 2.12 2.21 3h3kA1 VAL 479 HG13 0.09 0.02 -0.18 -0.04 0.97 0.85 3h3kA1 VAL 479 HG23 0.05 0.04 0.00 -0.04 0.95 1.00 3h3kA1 GLY 480 H 0.09 0.38 0.09 -0.55 8.43 8.44 3h3kA1 GLY 480 HA2 -1.76 -0.05 0.30 -0.51 4.01 1.99 3h3kA1 GLY 480 HA3 -0.62 -0.06 0.25 -0.51 4.01 3.07 3h3kA1 GLY 481 H -0.16 0.31 -0.14 -0.55 8.43 7.90 3h3kA1 GLY 481 HA2 -0.62 0.06 0.26 -0.51 4.01 3.20 3h3kA1 GLY 481 HA3 -0.49 0.07 0.65 -0.51 4.01 3.73 3h3kA1 PRO 482 HA 0.06 0.20 0.14 -0.51 4.44 4.33 3h3kA1 PRO 482 HB2 -0.00 0.10 -0.11 -0.04 2.28 2.22 3h3kA1 PRO 482 HB3 0.02 -0.04 -0.37 -0.04 2.02 1.59 3h3kA1 PRO 482 HG2 0.12 -0.04 0.01 -0.04 2.03 2.09 3h3kA1 PRO 482 HG3 -0.03 0.22 0.03 -0.04 2.03 2.21 3h3kA1 PRO 482 HD2 -0.44 0.08 0.16 -0.04 3.68 3.44 3h3kA1 PRO 482 HD3 -0.40 0.14 0.07 -0.04 3.65 3.41 3h3kA1 ASN 483 H -0.02 0.60 0.18 -0.55 8.53 8.75 3h3kA1 ASN 483 HA 0.08 0.21 0.50 -0.75 4.76 4.80 3h3kA1 ASN 483 HB2 -0.08 0.20 -0.21 -0.04 2.88 2.74 3h3kA1 ASN 483 HB3 -0.14 -0.07 0.11 -0.04 2.79 2.65 3h3kA1 ASN 483 HD21 0.08 -0.04 0.03 -0.04 7.03 7.06 3h3kA1 ASN 483 HD22 -0.47 0.30 0.10 -0.04 7.74 7.63 3h3kA1 ARG 484 H 0.05 0.83 0.24 -0.55 8.46 9.03 3h3kA1 ARG 484 HA -0.06 0.10 0.31 -0.75 4.34 3.94 3h3kA1 ARG 484 HB2 -0.11 -0.02 0.13 -0.04 1.90 1.86 3h3kA1 ARG 484 HB3 -0.02 0.02 0.21 -0.04 1.80 1.97 3h3kA1 ARG 484 HG2 -0.27 -0.00 0.06 -0.04 1.67 1.41 3h3kA1 ARG 484 HG3 -0.54 -0.06 -0.21 -0.04 1.67 0.82 3h3kA1 ARG 484 HD2 0.05 0.15 0.12 -0.04 3.22 3.49 3h3kA1 ARG 484 HD3 -0.03 -0.02 -0.04 -0.04 3.22 3.09 3h3kA1 HIS 485 H 0.08 0.02 -0.48 -0.55 8.41 7.49 3h3kA1 HIS 485 HA 0.02 0.19 0.59 -0.75 4.63 4.67 3h3kA1 HIS 485 HB2 0.07 -0.08 -0.01 -0.04 3.26 3.20 3h3kA1 HIS 485 HB3 0.06 0.02 0.07 -0.04 3.20 3.31 3h3kA1 HIS 485 HD2 0.08 -0.05 0.04 -0.04 6.97 6.99 3h3kA1 HIS 485 HE1 0.04 0.00 -0.03 -0.04 7.75 7.72 3h3kA1 LEU 486 H -0.02 0.46 -0.21 -0.55 8.37 8.05 3h3kA1 LEU 486 HA -0.10 -0.03 0.22 -0.75 4.35 3.69 3h3kA1 LEU 486 HB2 -0.02 0.14 -0.19 -0.04 1.64 1.53 3h3kA1 LEU 486 HB3 -0.06 -0.11 -0.13 -0.04 1.64 1.29 3h3kA1 LEU 486 HG -0.04 0.17 -0.32 -0.04 1.64 1.41 3h3kA1 LEU 486 HD13 -0.04 0.00 -0.15 -0.04 0.93 0.70 3h3kA1 LEU 486 HD23 -0.07 0.06 -0.19 -0.04 0.89 0.65 3h3kA1 GLN 487 H -0.16 0.09 -0.10 -0.55 8.47 7.75 3h3kA1 GLN 487 HA 0.01 0.27 0.41 -0.75 4.36 4.30 3h3kA1 GLN 487 HB2 -0.21 -0.06 0.09 -0.04 2.15 1.93 3h3kA1 GLN 487 HB3 0.21 0.02 0.16 -0.04 2.02 2.37 3h3kA1 GLN 487 HG2 0.15 0.17 -0.16 -0.04 2.40 2.52 3h3kA1 GLN 487 HG3 0.11 -0.13 -0.32 -0.04 2.39 2.01 3h3kA1 GLN 487 HE21 0.31 -0.02 0.02 -0.04 6.97 7.25 3h3kA1 GLN 487 HE22 0.25 0.05 0.01 -0.04 7.69 7.96 3h3kA1 ASP 488 H -0.22 0.21 -0.35 -0.55 8.40 7.49 3h3kA1 ASP 488 HA -0.18 0.23 0.38 -0.75 4.63 4.30 3h3kA1 ASP 488 HB2 -0.90 0.08 0.27 -0.04 2.71 2.12 3h3kA1 ASP 488 HB3 -1.35 0.12 0.08 -0.04 2.70 1.52 3h3kA1 GLU 489 H -0.12 0.22 0.15 -0.55 8.60 8.31 3h3kA1 GLU 489 HA -0.07 0.15 0.33 -0.75 4.29 3.95 3h3kA1 GLU 489 HB2 -0.04 0.08 0.06 -0.04 2.09 2.14 3h3kA1 GLU 489 HB3 -0.02 0.05 0.13 -0.04 1.99 2.11 3h3kA1 GLU 489 HG2 -0.05 -0.04 0.12 -0.04 2.34 2.33 3h3kA1 GLU 489 HG3 -0.10 0.01 -0.09 -0.04 2.34 2.12 3h3kA1 ILE 490 H -0.21 0.05 -0.18 -0.55 8.25 7.35 3h3kA1 ILE 490 HA -0.20 0.16 0.30 -0.75 4.18 3.69 3h3kA1 ILE 490 HB -0.27 -0.08 -0.07 -0.04 1.89 1.42 3h3kA1 ILE 490 HG12 -0.21 -0.04 -0.10 -0.04 1.49 1.10 3h3kA1 ILE 490 HG13 -0.37 -0.09 -0.17 -0.04 1.21 0.54 3h3kA1 ILE 490 HG23 -0.43 0.03 -0.11 -0.04 0.93 0.39 3h3kA1 ILE 490 HD13 -0.32 0.04 -0.08 -0.04 0.88 0.48 3h3kA1 ALA 491 H -0.23 -0.03 -0.30 -0.55 8.40 7.30 3h3kA1 ALA 491 HA -0.15 0.14 0.35 -0.75 4.34 3.92 3h3kA1 ALA 491 HB3 -0.19 0.00 -0.05 -0.04 1.41 1.14 3h3kA1 ARG 492 H -0.12 0.45 -0.11 -0.55 8.46 8.13 3h3kA1 ARG 492 HA -0.06 0.05 0.39 -0.75 4.34 3.97 3h3kA1 ARG 492 HB2 -0.06 -0.01 0.12 -0.04 1.90 1.91 3h3kA1 ARG 492 HB3 -0.04 -0.01 -0.01 -0.04 1.80 1.70 3h3kA1 ARG 492 HG2 -0.03 0.01 0.10 -0.04 1.67 1.71 3h3kA1 ARG 492 HG3 -0.06 0.13 0.09 -0.04 1.67 1.79 3h3kA1 ARG 492 HD2 -0.01 -0.04 -0.00 -0.04 3.22 3.13 3h3kA1 ARG 492 HD3 0.00 0.03 0.03 -0.04 3.22 3.24 3h3kA1 ALA 493 H -0.09 0.40 -0.25 -0.55 8.40 7.92 3h3kA1 ALA 493 HA -0.05 0.03 0.43 -0.75 4.34 4.00 3h3kA1 ALA 493 HB3 -0.08 -0.00 0.10 -0.04 1.41 1.39 3h3kA1 GLN 494 H -0.09 0.34 -0.15 -0.55 8.47 8.03 3h3kA1 GLN 494 HA -0.05 0.15 0.47 -0.75 4.36 4.17 3h3kA1 GLN 494 HB2 -0.10 0.00 0.02 -0.04 2.15 2.03 3h3kA1 GLN 494 HB3 -0.06 -0.00 0.04 -0.04 2.02 1.95 3h3kA1 GLN 494 HG2 -0.12 0.04 0.04 -0.04 2.40 2.32 3h3kA1 GLN 494 HG3 -0.11 -0.08 -0.03 -0.04 2.39 2.13 3h3kA1 GLN 494 HE21 -0.03 -0.01 -0.02 -0.04 6.97 6.86 3h3kA1 GLN 494 HE22 -0.04 0.03 0.01 -0.04 7.69 7.65 3h3kA1 LEU 495 H -0.07 0.50 -0.02 -0.55 8.37 8.23 3h3kA1 LEU 495 HA -0.04 0.26 0.82 -0.75 4.35 4.63 3h3kA1 LEU 495 HB2 -0.07 0.02 -0.02 -0.04 1.64 1.52 3h3kA1 LEU 495 HB3 -0.05 -0.02 0.05 -0.04 1.64 1.57 3h3kA1 LEU 495 HG -0.09 -0.10 -0.23 -0.04 1.64 1.18 3h3kA1 LEU 495 HD13 -0.11 -0.09 -0.36 -0.04 0.93 0.33 3h3kA1 LEU 495 HD23 -0.05 0.09 -0.17 -0.04 0.89 0.72 3h3kA1 ALA 496 H -0.04 0.19 -0.11 -0.55 8.40 7.90 3h3kA1 ALA 496 HA -0.03 -0.01 0.43 -0.75 4.34 3.97 3h3kA1 ALA 496 HB3 -0.03 0.03 0.09 -0.04 1.41 1.46 3h3kA1 GLY 497 H -0.03 0.10 0.17 -0.55 8.43 8.13 3h3kA1 GLY 497 HA2 -0.02 -0.05 0.32 -0.51 4.01 3.74 3h3kA1 GLY 497 HA3 -0.02 0.09 0.43 -0.51 4.01 4.00 3h3kA1 ARG 498 H -0.03 0.42 -0.36 -0.55 8.46 7.94 3h3kA1 ARG 498 HA -0.02 0.09 0.58 -0.75 4.34 4.24 3h3kA1 ARG 498 HB2 -0.03 0.17 0.01 -0.04 1.90 2.00 3h3kA1 ARG 498 HB3 -0.02 -0.03 -0.15 -0.04 1.80 1.56 3h3kA1 ARG 498 HG2 -0.01 0.04 -0.02 -0.04 1.67 1.65 3h3kA1 ARG 498 HG3 -0.01 -0.05 -0.00 -0.04 1.67 1.57 3h3kA1 ARG 498 HD2 -0.02 -0.08 -0.34 -0.04 3.22 2.74 3h3kA1 ARG 498 HD3 -0.02 -0.03 -0.13 -0.04 3.22 3.00 3h3kA1 PRO 499 HA -0.03 0.09 0.54 -0.51 4.44 4.53 3h3kA1 PRO 499 HB2 -0.04 -0.11 0.02 -0.04 2.28 2.12 3h3kA1 PRO 499 HB3 -0.01 0.06 0.14 -0.04 2.02 2.17 3h3kA1 PRO 499 HG2 -0.00 -0.02 0.04 -0.04 2.03 2.00 3h3kA1 PRO 499 HG3 0.01 0.08 0.08 -0.04 2.03 2.15 3h3kA1 PRO 499 HD2 -0.01 0.13 0.21 -0.04 3.68 3.97 3h3kA1 PRO 499 HD3 -0.01 0.20 0.18 -0.04 3.65 3.98 3h3kA1 ALA 500 H -0.07 0.11 0.17 -0.55 8.40 8.06 3h3kA1 ALA 500 HA -0.07 0.12 0.29 -0.75 4.34 3.92 3h3kA1 ALA 500 HB3 -0.04 0.01 0.19 -0.04 1.41 1.53 3h3kA1 MET 501 H -0.31 0.06 -0.14 -0.55 8.47 7.53 3h3kA1 MET 501 HA -0.61 0.12 0.28 -0.75 4.52 3.56 3h3kA1 MET 501 HB2 -0.21 -0.01 -0.00 -0.04 2.15 1.88 3h3kA1 MET 501 HB3 -0.23 0.03 0.06 -0.04 2.03 1.85 3h3kA1 MET 501 HG2 -1.57 0.06 -0.04 -0.04 2.63 1.03 3h3kA1 MET 501 HG3 -0.70 -0.10 -0.01 -0.04 2.56 1.71 3h3kA1 MET 501 HE3 -0.04 -0.01 -0.01 -0.04 2.10 2.00 3h3kA1 GLU 502 H -0.09 0.35 -0.58 -0.55 8.60 7.73 3h3kA1 GLU 502 HA 0.01 0.13 0.75 -0.75 4.29 4.43 3h3kA1 GLU 502 HB2 -0.01 0.10 -0.02 -0.04 2.09 2.11 3h3kA1 GLU 502 HB3 0.01 0.04 0.11 -0.04 1.99 2.11 3h3kA1 GLU 502 HG2 0.03 0.04 -0.15 -0.04 2.34 2.21 3h3kA1 GLU 502 HG3 -0.01 -0.17 -0.22 -0.04 2.34 1.90 3h3kA1 ALA 503 H -0.05 0.44 -0.33 -0.55 8.40 7.91 3h3kA1 ALA 503 HA -0.02 0.16 0.44 -0.75 4.34 4.16 3h3kA1 ALA 503 HB3 -0.04 0.04 -0.07 -0.04 1.41 1.30 3h3kA1 TYR 504 H 0.10 0.66 -0.52 -0.55 8.29 7.97 3h3kA1 TYR 504 HA -0.05 0.02 0.66 -0.75 4.56 4.44 3h3kA1 TYR 504 HB2 0.01 -0.02 -0.21 -0.04 3.06 2.80 3h3kA1 TYR 504 HB3 0.07 0.07 -0.12 -0.04 2.98 2.95 3h3kA1 TYR 504 HD2 0.02 0.04 -0.23 -0.04 7.15 6.94 3h3kA1 TYR 504 HE2 0.03 0.04 -0.16 -0.04 6.85 6.72 3h3kA1 ILE 505 H -0.62 0.13 0.01 -0.55 8.25 7.22 3h3kA1 ILE 505 HA -0.39 0.22 0.52 -0.75 4.18 3.78 3h3kA1 ILE 505 HB -0.17 0.15 -0.16 -0.04 1.89 1.67 3h3kA1 ILE 505 HG12 -0.08 -0.06 -0.44 -0.04 1.49 0.88 3h3kA1 ILE 505 HG13 -0.10 0.09 -0.03 -0.04 1.21 1.14 3h3kA1 ILE 505 HG23 -0.21 -0.05 -0.12 -0.04 0.93 0.51 3h3kA1 ILE 505 HD13 -0.09 -0.00 -0.12 -0.04 0.88 0.63 3h3kA1 ASP 506 H -0.23 0.26 -0.01 -0.55 8.40 7.86 3h3kA1 ASP 506 HA -0.08 0.11 0.58 -0.75 4.63 4.48 3h3kA1 ASP 506 HB2 0.18 0.08 0.07 -0.04 2.71 3.00 3h3kA1 ASP 506 HB3 0.10 0.05 0.21 -0.04 2.70 3.02 3h3kA1 HIS 507 H -0.02 0.47 0.09 -0.55 8.41 8.40 3h3kA1 HIS 507 HA -0.03 0.22 0.81 -0.75 4.63 4.87 3h3kA1 HIS 507 HB2 -0.10 0.08 -0.25 -0.04 3.26 2.95 3h3kA1 HIS 507 HB3 -0.10 -0.17 -0.01 -0.04 3.20 2.87 3h3kA1 HIS 507 HD2 -0.08 0.10 -0.02 -0.04 6.97 6.92 3h3kA1 HIS 507 HE1 -0.02 0.04 -0.02 -0.04 7.75 7.71 3h3kA1 GLN 508 H -0.33 0.18 0.12 -0.55 8.47 7.90 3h3kA1 GLN 508 HA 0.12 0.30 0.01 -0.75 4.36 4.05 3h3kA1 GLN 508 HB2 0.03 0.01 -0.01 -0.04 2.15 2.14 3h3kA1 GLN 508 HB3 0.01 0.14 0.01 -0.04 2.02 2.13 3h3kA1 GLN 508 HG2 -0.27 0.00 0.06 -0.04 2.40 2.15 3h3kA1 GLN 508 HG3 0.02 -0.11 -0.12 -0.04 2.39 2.13 3h3kA1 GLN 508 HE21 0.01 0.02 -0.07 -0.04 6.97 6.89 3h3kA1 GLN 508 HE22 0.05 -0.09 -0.10 -0.04 7.69 7.52 3h3kA1 ASP 509 H 0.65 0.01 -0.42 -0.55 8.40 8.09 3h3kA1 ASP 509 HA 0.33 0.22 0.70 -0.75 4.63 5.13 3h3kA1 ASP 509 HB2 0.11 -0.01 -0.01 -0.04 2.71 2.76 3h3kA1 ASP 509 HB3 0.08 -0.07 0.08 -0.04 2.70 2.74 3h3kA1 SER 510 H 0.10 0.43 -0.23 -0.55 8.46 8.21 3h3kA1 SER 510 HA -0.36 -0.08 0.67 -0.75 4.49 3.97 3h3kA1 SER 510 HB2 -0.18 -0.01 0.06 -0.04 3.95 3.78 3h3kA1 SER 510 HB3 -0.11 0.30 0.27 -0.04 3.93 4.35 3h3kA1 TYR 511 H -0.70 0.40 0.14 -0.55 8.29 7.59 3h3kA1 TYR 511 HA -0.22 0.15 0.49 -0.75 4.56 4.22 3h3kA1 TYR 511 HB2 -0.23 -0.00 0.12 -0.04 3.06 2.91 3h3kA1 TYR 511 HB3 -1.41 0.11 0.09 -0.04 2.98 1.73 3h3kA1 TYR 511 HD2 -0.15 0.06 -0.06 -0.04 7.15 6.96 3h3kA1 TYR 511 HE2 0.04 0.06 0.12 -0.04 6.85 7.03 3h3kA1 SER 512 H -0.75 0.01 -0.19 -0.55 8.46 6.98 3h3kA1 SER 512 HA -1.88 0.20 0.64 -0.75 4.49 2.70 3h3kA1 SER 512 HB2 -1.46 0.04 0.07 -0.04 3.95 2.56 3h3kA1 SER 512 HB3 -1.00 0.13 -0.17 -0.04 3.93 2.85 3h3kA1 THR 513 H -0.30 0.01 -0.29 -0.55 8.28 7.15 3h3kA1 THR 513 HA -0.16 0.40 0.77 -0.75 4.39 4.64 3h3kA1 THR 513 HB 0.08 0.10 0.04 -0.04 4.32 4.49 3h3kA1 THR 513 HG23 -0.19 -0.02 -0.12 -0.04 1.22 0.85 3h3kA1 ASN 514 H -0.03 0.22 0.08 -0.55 8.53 8.26 3h3kA1 ASN 514 HA 0.24 0.18 0.96 -0.75 4.76 5.38 3h3kA1 ASN 514 HB2 -0.05 0.00 0.04 -0.04 2.88 2.84 3h3kA1 ASN 514 HB3 0.09 0.11 0.19 -0.04 2.79 3.14 3h3kA1 ASN 514 HD21 0.13 -0.14 -0.37 -0.04 7.03 6.60 3h3kA1 ASN 514 HD22 0.09 0.25 -0.14 -0.04 7.74 7.90 3h3kA1 GLU 515 H 0.26 0.04 0.03 -0.55 8.60 8.38 3h3kA1 GLU 515 HA 0.31 0.22 0.84 -0.75 4.29 4.91 3h3kA1 GLU 515 HB2 0.32 -0.01 0.30 -0.04 2.09 2.66 3h3kA1 GLU 515 HB3 0.58 -0.02 0.15 -0.04 1.99 2.66 3h3kA1 GLU 515 HG2 0.14 0.25 0.26 -0.04 2.34 2.95 3h3kA1 GLU 515 HG3 0.28 0.23 0.38 -0.04 2.34 3.19 3h3kA1 VAL 516 H 0.18 0.19 0.19 -0.55 8.24 8.25 3h3kA1 VAL 516 HA 0.30 0.32 0.75 -0.75 4.13 4.74 3h3kA1 VAL 516 HB -0.31 0.01 -0.04 -0.04 2.12 1.73 3h3kA1 VAL 516 HG13 -0.11 0.02 -0.41 -0.04 0.97 0.44 3h3kA1 VAL 516 HG23 -0.04 0.01 -0.26 -0.04 0.95 0.61 3h3kA1 ALA 517 H -0.13 0.35 0.15 -0.55 8.40 8.21 3h3kA1 ALA 517 HA -0.34 0.30 0.81 -0.75 4.34 4.35 3h3kA1 ALA 517 HB3 -1.96 -0.00 -0.06 -0.04 1.41 -0.65 3h3kA1 VAL 518 H -0.15 0.78 0.32 -0.55 8.24 8.64 3h3kA1 VAL 518 HA -0.26 0.12 0.54 -0.75 4.13 3.77 3h3kA1 VAL 518 HB 0.07 -0.01 0.06 -0.04 2.12 2.19 3h3kA1 VAL 518 HG13 -0.32 0.06 0.01 -0.04 0.97 0.68 3h3kA1 VAL 518 HG23 0.26 0.03 0.03 -0.04 0.95 1.24 3h3kA1 TYR 519 H -0.35 0.12 -0.16 -0.55 8.29 7.34 3h3kA1 TYR 519 HA 0.20 0.15 0.64 -0.75 4.56 4.79 3h3kA1 TYR 519 HB2 0.21 0.03 0.12 -0.04 3.06 3.38 3h3kA1 TYR 519 HB3 0.11 0.12 0.07 -0.04 2.98 3.24 3h3kA1 TYR 519 HD2 0.11 0.04 -0.07 -0.04 7.15 7.20 3h3kA1 TYR 519 HE2 0.00 0.02 -0.03 -0.04 6.85 6.79 3h3kA1 TRP 520 H -0.19 0.32 -0.45 -0.55 7.97 7.10 3h3kA1 TRP 520 HA 0.04 0.18 0.82 -0.75 4.62 4.90 3h3kA1 TRP 520 HB2 -0.15 0.10 0.06 -0.04 3.23 3.20 3h3kA1 TRP 520 HB3 -0.06 0.07 -0.09 -0.04 3.23 3.10 3h3kA1 TRP 520 HD1 0.16 0.21 -0.21 -0.04 7.22 7.34 3h3kA1 TRP 520 HE1 0.43 -0.00 -0.05 -0.04 10.20 10.54 3h3kA1 TRP 520 HE3 -0.06 0.22 -0.17 -0.04 7.59 7.54 3h3kA1 TRP 520 HZ2 0.37 -0.01 -0.10 -0.04 7.44 7.67 3h3kA1 TRP 520 HZ3 0.11 0.06 -0.53 -0.04 7.13 6.73 3h3kA1 TRP 520 HH2 0.53 0.00 -0.07 -0.04 7.19 7.61 3h3kA1 ASN 521 H 0.06 0.35 0.09 -0.55 8.53 8.49 3h3kA1 ASN 521 HA 0.06 0.08 0.69 -0.75 4.76 4.84 3h3kA1 ASN 521 HB2 -0.16 0.02 0.22 -0.04 2.88 2.92 3h3kA1 ASN 521 HB3 0.00 0.09 0.03 -0.04 2.79 2.87 3h3kA1 ASN 521 HD21 -0.24 0.54 0.32 -0.04 7.03 7.61 3h3kA1 ASN 521 HD22 0.00 0.30 0.26 -0.04 7.74 8.26 3h3kA1 SER 522 H 0.29 0.18 -0.20 -0.55 8.46 8.17 3h3kA1 SER 522 HA 0.35 0.08 0.22 -0.75 4.49 4.39 3h3kA1 SER 522 HB2 0.22 -0.01 0.07 -0.04 3.95 4.19 3h3kA1 SER 522 HB3 0.42 0.12 0.16 -0.04 3.93 4.59 3h3kA1 PRO 523 HA 0.16 0.08 0.55 -0.51 4.44 4.72 3h3kA1 PRO 523 HB2 0.07 -0.01 -0.22 -0.04 2.28 2.08 3h3kA1 PRO 523 HB3 0.08 0.04 -0.03 -0.04 2.02 2.07 3h3kA1 PRO 523 HG2 0.16 0.13 -0.08 -0.04 2.03 2.19 3h3kA1 PRO 523 HG3 0.20 0.10 0.01 -0.04 2.03 2.30 3h3kA1 PRO 523 HD2 0.25 -0.11 -0.59 -0.04 3.68 3.19 3h3kA1 PRO 523 HD3 0.26 0.14 -0.07 -0.04 3.65 3.94 3h3kA1 ALA 524 H 0.14 0.29 -0.51 -0.55 8.40 7.77 3h3kA1 ALA 524 HA 0.04 0.01 0.47 -0.75 4.34 4.09 3h3kA1 ALA 524 HB3 0.04 0.05 0.04 -0.04 1.41 1.50 3h3kA1 VAL 525 H 0.18 0.56 -0.16 -0.55 8.24 8.28 3h3kA1 VAL 525 HA 0.11 0.01 0.39 -0.75 4.13 3.89 3h3kA1 VAL 525 HB 0.20 0.13 0.10 -0.04 2.12 2.51 3h3kA1 VAL 525 HG13 0.12 -0.02 -0.18 -0.04 0.97 0.86 3h3kA1 VAL 525 HG23 0.24 0.04 -0.12 -0.04 0.95 1.08 3h3kA1 PHE 526 H 0.30 0.39 -0.27 -0.55 8.34 8.21 3h3kA1 PHE 526 HA 0.20 0.03 0.33 -0.75 4.62 4.42 3h3kA1 PHE 526 HB2 0.11 0.08 0.09 -0.04 3.15 3.38 3h3kA1 PHE 526 HB3 0.08 0.08 0.13 -0.04 3.06 3.32 3h3kA1 PHE 526 HD2 0.09 0.02 -0.22 -0.04 7.28 7.14 3h3kA1 PHE 526 HE2 -0.13 0.03 -0.22 -0.04 7.38 7.02 3h3kA1 PHE 526 HZ -0.67 0.04 -0.17 -0.04 7.32 6.48 3h3kA1 VAL 527 H 0.23 0.56 -0.12 -0.55 8.24 8.37 3h3kA1 VAL 527 HA 0.09 0.04 0.33 -0.75 4.13 3.83 3h3kA1 VAL 527 HB 0.02 0.04 0.11 -0.04 2.12 2.25 3h3kA1 VAL 527 HG13 -0.05 -0.02 -0.12 -0.04 0.97 0.74 3h3kA1 VAL 527 HG23 0.14 0.03 -0.01 -0.04 0.95 1.06 3h3kA1 ILE 528 H -0.00 0.63 -0.14 -0.55 8.25 8.20 3h3kA1 ILE 528 HA -0.09 -0.01 0.42 -0.75 4.18 3.75 3h3kA1 ILE 528 HB 0.02 0.14 0.07 -0.04 1.89 2.08 3h3kA1 ILE 528 HG12 -0.05 0.14 0.06 -0.04 1.49 1.60 3h3kA1 ILE 528 HG13 0.06 -0.04 -0.08 -0.04 1.21 1.12 3h3kA1 ILE 528 HG23 0.05 -0.04 -0.12 -0.04 0.93 0.78 3h3kA1 ILE 528 HD13 -0.23 -0.02 -0.06 -0.04 0.88 0.52 3h3kA1 ALA 529 H -0.05 0.63 -0.23 -0.55 8.40 8.21 3h3kA1 ALA 529 HA -0.05 -0.06 0.38 -0.75 4.34 3.86 3h3kA1 ALA 529 HB3 -0.00 0.04 0.07 -0.04 1.41 1.47 3h3kA1 ALA 530 H -0.58 0.45 -0.28 -0.55 8.40 7.45 3h3kA1 ALA 530 HA -1.90 0.03 0.38 -0.75 4.34 2.10 3h3kA1 ALA 530 HB3 -0.50 0.04 0.07 -0.04 1.41 0.98 3h3kA1 LEU 531 H -0.17 0.41 -0.18 -0.55 8.37 7.89 3h3kA1 LEU 531 HA -0.02 0.05 0.31 -0.75 4.35 3.94 3h3kA1 LEU 531 HB2 0.04 0.07 0.09 -0.04 1.64 1.80 3h3kA1 LEU 531 HB3 0.18 -0.10 -0.06 -0.04 1.64 1.62 3h3kA1 LEU 531 HG -0.04 0.12 -0.04 -0.04 1.64 1.64 3h3kA1 LEU 531 HD13 -0.11 0.01 -0.15 -0.04 0.93 0.65 3h3kA1 LEU 531 HD23 0.06 -0.03 -0.09 -0.04 0.89 0.79 3h3kA1 LEU 532 H -0.02 0.56 -0.18 -0.55 8.37 8.19 3h3kA1 LEU 532 HA 0.04 -0.10 0.45 -0.75 4.35 3.99 3h3kA1 LEU 532 HB2 0.02 0.19 0.09 -0.04 1.64 1.90 3h3kA1 LEU 532 HB3 0.03 -0.01 -0.08 -0.04 1.64 1.54 3h3kA1 LEU 532 HG 0.04 0.02 -0.05 -0.04 1.64 1.60 3h3kA1 LEU 532 HD13 0.04 -0.04 -0.08 -0.04 0.93 0.81 3h3kA1 LEU 532 HD23 0.09 -0.01 -0.38 -0.04 0.89 0.55 3h3kA1 GLU 533 H -0.13 0.53 -0.32 -0.55 8.60 8.14 3h3kA1 GLU 533 HA 0.03 -0.09 0.52 -0.75 4.29 3.99 3h3kA1 GLU 533 HB2 -0.06 0.06 0.16 -0.04 2.09 2.21 3h3kA1 GLU 533 HB3 -0.03 0.13 0.25 -0.04 1.99 2.30 3h3kA1 GLU 533 HG2 0.17 0.05 0.07 -0.04 2.34 2.60 3h3kA1 GLU 533 HG3 0.08 -0.03 0.03 -0.04 2.34 2.38 3h3kA1 ALA 534 H 0.00 0.31 0.08 -0.55 8.40 8.24 3h3kA1 ALA 534 HA -0.04 0.20 0.20 -0.75 4.34 3.95 3h3kA1 ALA 534 HB3 -0.01 0.01 0.08 -0.04 1.41 1.44