============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 88 rings ring int. center anis. iso. HIS 14 0.900 4.861 25.224 32.167 -99.200 -91.000 PHE 24 1.000 20.602 27.489 40.262 -99.200 -91.000 TYR 30 0.840 25.490 27.961 33.585 -99.200 -91.000 TYR 33 0.840 15.606 34.144 25.210 -99.200 -91.000 TRP 35 1.040 14.928 27.988 15.823 -99.200 -91.000 TRP6 35 1.020 13.069 26.715 16.501 -99.200 -91.000 TYR 47 0.840 10.102 22.181 15.709 -99.200 -91.000 PHE 48 1.000 4.500 23.797 11.218 -99.200 -91.000 TRP 53 1.040 9.376 29.071 13.309 -99.200 -91.000 TRP6 53 1.020 9.646 26.922 12.365 -99.200 -91.000 PHE 69 1.000 13.341 23.360 21.661 -99.200 -91.000 PHE 78 1.000 12.809 41.954 36.059 -99.200 -91.000 HIS 82 0.900 2.312 33.354 29.575 -99.200 -91.000 TYR 83 0.840 8.445 28.196 31.245 -99.200 -91.000 TYR 88 0.840 10.592 17.705 23.434 -99.200 -91.000 TRP 95 1.040 17.161 18.147 21.091 -99.200 -91.000 TRP6 95 1.020 17.736 19.446 22.993 -99.200 -91.000 PHE 100 1.000 6.541 16.887 37.835 -99.200 -91.000 HIS 113 0.900 27.409 17.576 40.076 -99.200 -91.000 TYR 123 0.840 13.097 13.276 43.585 -99.200 -91.000 HIS 139 0.900 -12.456 19.801 46.660 -99.200 -91.000 HIS 151 0.900 -17.027 36.476 48.833 -99.200 -91.000 TYR 152 0.840 -9.380 38.229 51.646 -99.200 -91.000 TRP 160 1.040 -7.173 27.002 41.717 -99.200 -91.000 TRP6 160 1.020 -8.505 26.473 43.575 -99.200 -91.000 PHE 161 1.000 -2.242 25.568 39.285 -99.200 -91.000 HIS 163 0.900 7.113 32.140 45.138 -99.200 -91.000 HIS 166 0.900 9.079 27.610 47.047 -99.200 -91.000 TRP 174 1.040 0.489 19.276 58.252 -99.200 -91.000 TRP6 174 1.020 -0.260 21.409 57.642 -99.200 -91.000 HIS 177 0.900 0.247 12.564 63.764 -99.200 -91.000 TRP 183 1.040 -4.531 20.159 59.147 -99.200 -91.000 TRP6 183 1.020 -6.063 20.647 60.890 -99.200 -91.000 PHE 187 1.000 -8.094 19.277 48.714 -99.200 -91.000 HIS 194 0.900 -6.684 22.263 70.652 -99.200 -91.000 PHE 196 1.000 -3.887 24.343 74.746 -99.200 -91.000 HIS 204 0.900 4.461 37.456 78.532 -99.200 -91.000 PHE 219 1.000 -5.498 37.112 69.332 -99.200 -91.000 HIS 229 0.900 -7.248 30.211 85.628 -99.200 -91.000 HIS 235 0.900 -3.020 25.044 62.197 -99.200 -91.000 PHE 242 1.000 1.575 24.962 74.161 -99.200 -91.000 TRP 276 1.040 -6.320 29.825 61.601 -99.200 -91.000 TRP6 276 1.020 -7.385 27.737 61.227 -99.200 -91.000 PHE 277 1.000 -12.511 36.308 55.870 -99.200 -91.000 HIS 281 0.900 -13.266 38.252 65.210 -99.200 -91.000 TYR 283 0.840 -9.726 42.837 65.750 -99.200 -91.000 PHE 284 1.000 -7.409 38.456 57.431 -99.200 -91.000 TRP 302 1.040 12.074 36.226 72.112 -99.200 -91.000 TRP6 302 1.020 12.267 38.401 72.983 -99.200 -91.000 TYR 303 0.840 13.105 37.058 67.430 -99.200 -91.000 PHE 315 1.000 3.721 50.213 58.683 -99.200 -91.000 HIS 322 0.900 5.196 61.624 59.817 -99.200 -91.000 TRP 340 1.040 -0.199 31.864 79.947 -99.200 -91.000 TRP6 340 1.020 0.843 29.823 80.516 -99.200 -91.000 HIS 351 0.900 12.831 35.106 75.247 -99.200 -91.000 TRP 352 1.040 9.422 26.008 73.143 -99.200 -91.000 TRP6 352 1.020 7.525 25.081 74.192 -99.200 -91.000 PHE 353 1.000 5.302 27.125 78.211 -99.200 -91.000 PHE 365 1.000 -7.837 42.845 53.812 -99.200 -91.000 PHE 381 1.000 -1.936 40.825 39.209 -99.200 -91.000 PHE 394 1.000 -11.881 40.476 38.358 -99.200 -91.000 HIS 398 0.900 -15.533 43.119 37.681 -99.200 -91.000 TYR 399 0.840 -12.285 47.471 32.576 -99.200 -91.000 TYR 410 0.840 -6.038 54.141 28.831 -99.200 -91.000 TRP 411 1.040 -7.065 46.481 35.575 -99.200 -91.000 TRP6 411 1.020 -5.453 45.215 36.723 -99.200 -91.000 PHE 412 1.000 1.757 47.474 34.353 -99.200 -91.000 TYR 415 0.840 -1.756 45.887 40.618 -99.200 -91.000 PHE 427 1.000 14.544 51.406 51.034 -99.200 -91.000 PHE 428 1.000 14.223 55.076 47.800 -99.200 -91.000 HIS 430 0.900 8.132 58.373 56.461 -99.200 -91.000 HIS 437 0.900 5.360 38.133 49.645 -99.200 -91.000 HIS 445 0.900 -12.647 44.362 41.991 -99.200 -91.000 PHE 458 1.000 1.944 45.950 60.282 -99.200 -91.000 TYR 471 0.840 10.158 56.972 61.675 -99.200 -91.000 HIS 477 0.900 16.021 41.263 74.514 -99.200 -91.000 TYR 486 0.840 16.100 43.248 56.127 -99.200 -91.000 TRP 492 1.040 17.334 49.232 46.018 -99.200 -91.000 TRP6 492 1.020 15.268 50.274 45.576 -99.200 -91.000 TYR 497 0.840 12.138 38.087 45.064 -99.200 -91.000 PHE 500 1.000 10.660 47.519 40.772 -99.200 -91.000 HIS 503 0.900 2.552 42.898 43.389 -99.200 -91.000 TRP 523 1.040 8.735 44.946 32.492 -99.200 -91.000 TRP6 523 1.020 8.846 45.034 34.863 -99.200 -91.000 HIS 551 0.900 24.149 50.431 37.205 -99.200 -91.000 TYR 567 0.840 17.465 39.071 48.331 -99.200 -91.000 TRP 574 1.040 14.431 50.283 33.150 -99.200 -91.000 TRP6 574 1.020 12.912 49.162 34.536 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2w03A1 ASP 7 HA -0.03 0.03 0.24 -0.75 4.63 4.12 2w03A1 ASP 7 HB2 -0.02 0.08 0.07 -0.04 2.71 2.80 2w03A1 ASP 7 HB3 -0.01 -0.04 -0.02 -0.04 2.70 2.59 2w03A1 VAL 8 H -0.02 0.18 0.17 -0.55 8.24 8.03 2w03A1 VAL 8 HA -0.01 0.15 0.80 -0.75 4.13 4.32 2w03A1 VAL 8 HB -0.01 0.01 0.07 -0.04 2.12 2.14 2w03A1 VAL 8 HG13 -0.00 0.01 0.02 -0.04 0.97 0.95 2w03A1 VAL 8 HG23 -0.01 0.02 0.05 -0.04 0.95 0.98 2w03A1 LEU 9 H -0.02 0.12 0.14 -0.55 8.37 8.07 2w03A1 LEU 9 HA -0.02 0.09 0.50 -0.75 4.35 4.18 2w03A1 LEU 9 HB2 -0.02 -0.01 0.15 -0.04 1.64 1.72 2w03A1 LEU 9 HB3 -0.02 0.09 0.12 -0.04 1.64 1.78 2w03A1 LEU 9 HG -0.02 0.02 -0.13 -0.04 1.64 1.47 2w03A1 LEU 9 HD13 -0.01 0.00 0.03 -0.04 0.93 0.91 2w03A1 LEU 9 HD23 -0.02 0.02 -0.01 -0.04 0.89 0.84 2w03A1 SER 10 H -0.03 0.17 -0.30 -0.55 8.46 7.75 2w03A1 SER 10 HA -0.05 0.12 0.28 -0.75 4.49 4.09 2w03A1 SER 10 HB2 -0.03 -0.00 0.07 -0.04 3.95 3.94 2w03A1 SER 10 HB3 -0.05 0.03 -0.05 -0.04 3.93 3.82 2w03A1 ARG 11 H -0.03 0.31 -0.28 -0.55 8.46 7.90 2w03A1 ARG 11 HA -0.06 -0.01 0.43 -0.75 4.34 3.95 2w03A1 ARG 11 HB2 -0.03 0.12 0.20 -0.04 1.90 2.15 2w03A1 ARG 11 HB3 -0.03 0.17 0.12 -0.04 1.80 2.02 2w03A1 ARG 11 HG2 -0.05 -0.04 -0.05 -0.04 1.67 1.48 2w03A1 ARG 11 HG3 -0.04 -0.02 0.09 -0.04 1.67 1.66 2w03A1 ARG 11 HD2 -0.01 -0.04 0.04 -0.04 3.22 3.17 2w03A1 ARG 11 HD3 -0.01 0.04 0.09 -0.04 3.22 3.30 2w03A1 MET 12 H -0.04 0.47 -0.43 -0.55 8.47 7.92 2w03A1 MET 12 HA -0.07 -0.04 0.40 -0.75 4.52 4.06 2w03A1 MET 12 HB2 -0.02 0.13 0.15 -0.04 2.15 2.37 2w03A1 MET 12 HB3 -0.02 -0.02 0.05 -0.04 2.03 1.99 2w03A1 MET 12 HG2 -0.01 -0.08 0.03 -0.04 2.63 2.52 2w03A1 MET 12 HG3 -0.02 0.14 0.04 -0.04 2.56 2.69 2w03A1 MET 12 HE3 0.01 -0.00 0.01 -0.04 2.10 2.08 2w03A1 ILE 13 H -0.04 0.56 -0.07 -0.55 8.25 8.15 2w03A1 ILE 13 HA -0.05 0.07 0.69 -0.75 4.18 4.14 2w03A1 ILE 13 HB -0.00 0.13 0.23 -0.04 1.89 2.21 2w03A1 ILE 13 HG12 -0.01 -0.01 0.03 -0.04 1.49 1.46 2w03A1 ILE 13 HG13 -0.02 0.01 0.03 -0.04 1.21 1.19 2w03A1 ILE 13 HG23 0.11 0.01 -0.10 -0.04 0.93 0.92 2w03A1 ILE 13 HD13 -0.02 0.02 -0.04 -0.04 0.88 0.80 2w03A1 SER 14 H -0.03 0.56 -0.00 -0.55 8.46 8.43 2w03A1 SER 14 HA 0.11 0.04 0.30 -0.75 4.49 4.19 2w03A1 SER 14 HB2 -0.05 0.03 0.07 -0.04 3.95 3.96 2w03A1 SER 14 HB3 -0.01 0.02 -0.20 -0.04 3.93 3.69 2w03A1 GLU 15 H -0.20 0.38 -0.26 -0.55 8.60 7.98 2w03A1 GLU 15 HA -0.84 0.02 0.50 -0.75 4.29 3.21 2w03A1 GLU 15 HB2 -0.20 0.11 0.11 -0.04 2.09 2.07 2w03A1 GLU 15 HB3 -0.50 -0.09 0.07 -0.04 1.99 1.43 2w03A1 GLU 15 HG2 -0.83 -0.09 0.03 -0.04 2.34 1.41 2w03A1 GLU 15 HG3 -0.32 0.39 0.15 -0.04 2.34 2.52 2w03A1 LYS 16 H -0.15 0.38 -0.24 -0.55 8.42 7.86 2w03A1 LYS 16 HA -0.17 -0.01 0.33 -0.75 4.32 3.72 2w03A1 LYS 16 HB2 -0.12 0.07 0.20 -0.04 1.87 1.98 2w03A1 LYS 16 HB3 -0.21 0.09 0.16 -0.04 1.79 1.79 2w03A1 LYS 16 HG2 -0.74 0.00 -0.01 -0.04 1.46 0.67 2w03A1 LYS 16 HG3 -0.22 -0.05 0.10 -0.04 1.46 1.24 2w03A1 LYS 16 HD2 -0.02 -0.04 0.03 -0.04 1.69 1.63 2w03A1 LYS 16 HD3 -0.06 0.03 0.03 -0.04 1.68 1.63 2w03A1 LYS 16 HE2 0.22 0.06 0.04 -0.04 2.99 3.26 2w03A1 LYS 16 HE3 0.25 -0.00 -0.02 -0.04 2.99 3.17 2w03A1 ALA 17 H -0.18 0.52 -0.16 -0.55 8.40 8.03 2w03A1 ALA 17 HA -0.28 0.07 0.58 -0.75 4.34 3.96 2w03A1 ALA 17 HB3 -0.34 0.02 0.07 -0.04 1.41 1.11 2w03A1 ALA 18 H -0.02 0.60 0.09 -0.55 8.40 8.52 2w03A1 ALA 18 HA 0.10 0.06 0.46 -0.75 4.34 4.21 2w03A1 ALA 18 HB3 0.07 -0.00 0.16 -0.04 1.41 1.59 2w03A1 LEU 19 H 0.07 0.65 -0.37 -0.55 8.37 8.17 2w03A1 LEU 19 HA 0.19 -0.01 0.52 -0.75 4.35 4.29 2w03A1 LEU 19 HB2 0.37 -0.01 0.09 -0.04 1.64 2.05 2w03A1 LEU 19 HB3 0.11 0.09 0.14 -0.04 1.64 1.95 2w03A1 LEU 19 HG 0.06 -0.01 -0.13 -0.04 1.64 1.52 2w03A1 LEU 19 HD13 0.02 -0.02 0.01 -0.04 0.93 0.89 2w03A1 LEU 19 HD23 0.12 -0.01 -0.00 -0.04 0.89 0.96 2w03A1 HIS 20 H 0.03 0.57 -0.01 -0.55 8.41 8.46 2w03A1 HIS 20 HA -0.44 -0.03 0.53 -0.75 4.63 3.94 2w03A1 HIS 20 HB2 -0.01 0.10 0.27 -0.04 3.26 3.58 2w03A1 HIS 20 HB3 0.10 -0.05 0.14 -0.04 3.20 3.34 2w03A1 HIS 20 HD2 0.16 -0.04 0.10 -0.04 6.97 7.15 2w03A1 HIS 20 HE1 0.03 -0.02 0.04 -0.04 7.75 7.76 2w03A1 GLY 21 H 0.09 0.63 -0.14 -0.55 8.43 8.47 2w03A1 GLY 21 HA2 0.13 0.37 0.54 -0.51 4.01 4.54 2w03A1 GLY 21 HA3 0.12 0.08 0.32 -0.51 4.01 4.01 2w03A1 LEU 22 H 0.08 0.49 -0.22 -0.55 8.37 8.18 2w03A1 LEU 22 HA 0.06 -0.11 0.29 -0.75 4.35 3.83 2w03A1 LEU 22 HB2 0.07 0.21 0.20 -0.04 1.64 2.08 2w03A1 LEU 22 HB3 0.02 0.13 0.14 -0.04 1.64 1.89 2w03A1 LEU 22 HG 0.03 -0.09 0.06 -0.04 1.64 1.59 2w03A1 LEU 22 HD13 -0.02 0.01 0.03 -0.04 0.93 0.90 2w03A1 LEU 22 HD23 -0.01 -0.04 -0.08 -0.04 0.89 0.71 2w03A1 LEU 23 H -0.05 0.63 -0.13 -0.55 8.37 8.28 2w03A1 LEU 23 HA -0.02 -0.06 0.39 -0.75 4.35 3.90 2w03A1 LEU 23 HB2 -0.55 0.14 0.19 -0.04 1.64 1.38 2w03A1 LEU 23 HB3 -0.14 -0.05 -0.00 -0.04 1.64 1.41 2w03A1 LEU 23 HG -0.16 0.16 0.07 -0.04 1.64 1.68 2w03A1 LEU 23 HD13 -0.57 -0.02 -0.05 -0.04 0.93 0.26 2w03A1 LEU 23 HD23 -0.05 -0.03 -0.03 -0.04 0.89 0.73 2w03A1 ASN 24 H 0.10 0.61 -0.19 -0.55 8.53 8.51 2w03A1 ASN 24 HA 0.17 -0.01 0.37 -0.75 4.76 4.53 2w03A1 ASN 24 HB2 0.13 0.37 0.30 -0.04 2.88 3.64 2w03A1 ASN 24 HB3 0.13 -0.13 0.05 -0.04 2.79 2.80 2w03A1 ASN 24 HD21 0.16 -0.06 -0.01 -0.04 7.03 7.08 2w03A1 ASN 24 HD22 0.15 -0.06 -0.15 -0.04 7.74 7.64 2w03A1 CYS 25 H 0.08 0.37 -0.28 -0.55 8.50 8.11 2w03A1 CYS 25 HA 0.05 0.01 0.46 -0.75 4.58 4.35 2w03A1 CYS 25 HB2 0.06 0.15 0.17 -0.04 2.97 3.30 2w03A1 CYS 25 HB3 0.08 -0.14 0.04 -0.04 2.97 2.91 2w03A1 LEU 26 H 0.09 0.45 0.06 -0.55 8.37 8.42 2w03A1 LEU 26 HA 0.23 -0.07 0.31 -0.75 4.35 4.07 2w03A1 LEU 26 HB2 0.00 -0.05 0.08 -0.04 1.64 1.64 2w03A1 LEU 26 HB3 0.05 0.24 0.17 -0.04 1.64 2.06 2w03A1 LEU 26 HG 0.06 -0.01 -0.33 -0.04 1.64 1.32 2w03A1 LEU 26 HD13 -0.06 -0.02 -0.02 -0.04 0.93 0.79 2w03A1 LEU 26 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.79 2w03A1 ILE 27 H 0.11 0.71 -0.31 -0.55 8.25 8.21 2w03A1 ILE 27 HA 0.09 -0.08 0.44 -0.75 4.18 3.88 2w03A1 ILE 27 HB 0.12 0.16 0.08 -0.04 1.89 2.21 2w03A1 ILE 27 HG12 0.08 0.00 -0.07 -0.04 1.49 1.47 2w03A1 ILE 27 HG13 0.06 -0.09 -0.05 -0.04 1.21 1.09 2w03A1 ILE 27 HG23 0.07 0.00 -0.16 -0.04 0.93 0.80 2w03A1 ILE 27 HD13 0.13 -0.02 -0.12 -0.04 0.88 0.83 2w03A1 LYS 28 H 0.08 0.60 0.11 -0.55 8.42 8.66 2w03A1 LYS 28 HA 0.03 0.04 0.23 -0.75 4.32 3.86 2w03A1 LYS 28 HB2 0.04 0.05 0.22 -0.04 1.87 2.13 2w03A1 LYS 28 HB3 0.00 -0.06 -0.00 -0.04 1.79 1.69 2w03A1 LYS 28 HG2 0.05 0.12 0.06 -0.04 1.46 1.66 2w03A1 LYS 28 HG3 0.08 -0.11 0.09 -0.04 1.46 1.47 2w03A1 LYS 28 HD2 0.09 0.21 0.07 -0.04 1.69 2.02 2w03A1 LYS 28 HD3 0.08 -0.11 0.01 -0.04 1.68 1.62 2w03A1 LYS 28 HE2 0.11 0.01 -0.06 -0.04 2.99 3.01 2w03A1 LYS 28 HE3 0.12 -0.09 -0.04 -0.04 2.99 2.94 2w03A1 GLU 29 H 0.07 0.79 -0.08 -0.55 8.60 8.84 2w03A1 GLU 29 HA -0.21 0.18 0.49 -0.75 4.29 4.00 2w03A1 GLU 29 HB2 -0.19 -0.01 -0.13 -0.04 2.09 1.72 2w03A1 GLU 29 HB3 -0.46 -0.08 0.05 -0.04 1.99 1.46 2w03A1 GLU 29 HG2 -0.14 0.07 -0.02 -0.04 2.34 2.21 2w03A1 GLU 29 HG3 -0.01 0.27 0.12 -0.04 2.34 2.67 2w03A1 PHE 30 H 0.19 0.26 -0.29 -0.55 8.34 7.96 2w03A1 PHE 30 HA 0.00 0.20 0.92 -0.75 4.62 4.99 2w03A1 PHE 30 HB2 0.08 0.11 0.13 -0.04 3.15 3.43 2w03A1 PHE 30 HB3 0.16 -0.01 -0.03 -0.04 3.06 3.14 2w03A1 PHE 30 HD2 0.05 0.05 -0.13 -0.04 7.28 7.20 2w03A1 PHE 30 HE2 -0.00 -0.05 -0.18 -0.04 7.38 7.10 2w03A1 PHE 30 HZ -0.02 -0.07 -0.15 -0.04 7.32 7.04 2w03A1 ALA 31 H 0.22 0.51 0.28 -0.55 8.40 8.87 2w03A1 ALA 31 HA 0.18 -0.05 0.27 -0.75 4.34 4.00 2w03A1 ALA 31 HB3 0.10 0.00 0.02 -0.04 1.41 1.49 2w03A1 ILE 32 H 0.03 0.68 0.04 -0.55 8.25 8.45 2w03A1 ILE 32 HA -0.03 -0.00 0.46 -0.75 4.18 3.85 2w03A1 ILE 32 HB 0.00 0.15 0.08 -0.04 1.89 2.08 2w03A1 ILE 32 HG12 0.00 -0.07 -0.04 -0.04 1.49 1.34 2w03A1 ILE 32 HG13 0.02 -0.05 -0.09 -0.04 1.21 1.05 2w03A1 ILE 32 HG23 -0.01 0.04 -0.01 -0.04 0.93 0.91 2w03A1 ILE 32 HD13 0.05 0.02 -0.13 -0.04 0.88 0.79 2w03A1 PRO 33 HA -0.07 0.14 0.50 -0.51 4.44 4.50 2w03A1 PRO 33 HB2 -0.11 0.03 -0.06 -0.04 2.28 2.10 2w03A1 PRO 33 HB3 -0.09 -0.08 0.09 -0.04 2.02 1.90 2w03A1 PRO 33 HG2 -0.14 0.05 -0.26 -0.04 2.03 1.64 2w03A1 PRO 33 HG3 -0.08 0.09 -0.02 -0.04 2.03 1.98 2w03A1 PRO 33 HD2 -0.03 -0.07 -0.73 -0.04 3.68 2.81 2w03A1 PRO 33 HD3 -0.03 0.18 -0.01 -0.04 3.65 3.74 2w03A1 GLU 34 H -0.15 0.71 -0.11 -0.55 8.60 8.49 2w03A1 GLU 34 HA -0.21 0.12 0.81 -0.75 4.29 4.26 2w03A1 GLU 34 HB2 -0.34 0.20 0.12 -0.04 2.09 2.02 2w03A1 GLU 34 HB3 -0.73 -0.07 0.15 -0.04 1.99 1.30 2w03A1 GLU 34 HG2 -0.10 -0.04 0.05 -0.04 2.34 2.21 2w03A1 GLU 34 HG3 -0.10 -0.03 -0.05 -0.04 2.34 2.12 2w03A1 GLY 35 H -0.19 0.23 -0.53 -0.55 8.43 7.39 2w03A1 GLY 35 HA2 -0.10 0.05 0.36 -0.51 4.01 3.81 2w03A1 GLY 35 HA3 -0.14 -0.01 0.32 -0.51 4.01 3.67 2w03A1 TYR 36 H -0.10 0.42 0.13 -0.55 8.29 8.18 2w03A1 TYR 36 HA -0.01 0.17 0.66 -0.75 4.56 4.63 2w03A1 TYR 36 HB2 0.02 -0.11 0.01 -0.04 3.06 2.94 2w03A1 TYR 36 HB3 0.00 0.01 0.13 -0.04 2.98 3.08 2w03A1 TYR 36 HD2 0.04 -0.06 -0.12 -0.04 7.15 6.96 2w03A1 TYR 36 HE2 0.06 -0.05 -0.01 -0.04 6.85 6.81 2w03A1 LEU 37 H -0.01 0.21 -0.38 -0.55 8.37 7.64 2w03A1 LEU 37 HA -0.05 0.31 1.02 -0.75 4.35 4.87 2w03A1 LEU 37 HB2 -0.04 -0.10 -0.19 -0.04 1.64 1.27 2w03A1 LEU 37 HB3 -0.10 0.03 -0.04 -0.04 1.64 1.50 2w03A1 LEU 37 HG -0.29 0.07 -0.09 -0.04 1.64 1.29 2w03A1 LEU 37 HD13 -0.10 -0.01 -0.13 -0.04 0.93 0.64 2w03A1 LEU 37 HD23 -0.65 -0.01 -0.39 -0.04 0.89 -0.21 2w03A1 ARG 38 H -0.17 0.81 0.40 -0.55 8.46 8.95 2w03A1 ARG 38 HA -0.13 0.16 0.92 -0.75 4.34 4.54 2w03A1 ARG 38 HB2 -0.05 -0.02 0.02 -0.04 1.90 1.81 2w03A1 ARG 38 HB3 -0.03 -0.02 -0.12 -0.04 1.80 1.58 2w03A1 ARG 38 HG2 -0.01 0.01 -0.37 -0.04 1.67 1.26 2w03A1 ARG 38 HG3 0.01 -0.04 -0.14 -0.04 1.67 1.45 2w03A1 ARG 38 HD2 -0.00 -0.07 -0.03 -0.04 3.22 3.08 2w03A1 ARG 38 HD3 -0.03 0.26 -0.05 -0.04 3.22 3.36 2w03A1 TYR 39 H -0.02 0.16 0.07 -0.55 8.29 7.95 2w03A1 TYR 39 HA -0.16 0.29 0.98 -0.75 4.56 4.93 2w03A1 TYR 39 HB2 -0.08 -0.05 0.22 -0.04 3.06 3.11 2w03A1 TYR 39 HB3 -0.13 0.03 0.09 -0.04 2.98 2.92 2w03A1 TYR 39 HD2 -0.10 0.08 -0.05 -0.04 7.15 7.03 2w03A1 TYR 39 HE2 -0.08 0.05 -0.07 -0.04 6.85 6.71 2w03A1 GLU 40 H -0.15 0.39 -0.03 -0.55 8.60 8.25 2w03A1 GLU 40 HA -0.12 0.04 0.63 -0.75 4.29 4.09 2w03A1 GLU 40 HB2 0.04 0.02 -0.01 -0.04 2.09 2.11 2w03A1 GLU 40 HB3 0.01 0.03 -0.30 -0.04 1.99 1.69 2w03A1 GLU 40 HG2 -0.03 -0.07 -0.32 -0.04 2.34 1.89 2w03A1 GLU 40 HG3 0.02 0.07 -0.37 -0.04 2.34 2.02 2w03A1 TRP 41 H 0.11 0.07 0.10 -0.55 7.97 7.70 2w03A1 TRP 41 HA -0.02 0.09 0.53 -0.75 4.62 4.46 2w03A1 TRP 41 HB2 -0.09 -0.05 0.07 -0.04 3.23 3.11 2w03A1 TRP 41 HB3 -0.16 0.14 0.01 -0.04 3.23 3.17 2w03A1 TRP 41 HD1 -0.12 -0.02 0.04 -0.04 7.22 7.08 2w03A1 TRP 41 HE1 -0.33 -0.00 0.01 -0.04 10.20 9.84 2w03A1 TRP 41 HE3 -0.34 0.08 -0.00 -0.04 7.59 7.28 2w03A1 TRP 41 HZ2 -0.83 0.01 -0.01 -0.04 7.44 6.57 2w03A1 TRP 41 HZ3 -0.46 -0.01 -0.08 -0.04 7.13 6.54 2w03A1 TRP 41 HH2 0.04 0.02 -0.07 -0.04 7.19 7.15 2w03A1 PRO 42 HA 0.18 0.08 0.58 -0.51 4.44 4.77 2w03A1 PRO 42 HB2 0.28 0.27 -0.14 -0.04 2.28 2.65 2w03A1 PRO 42 HB3 0.52 -0.02 0.03 -0.04 2.02 2.50 2w03A1 PRO 42 HG2 -0.47 0.03 -0.02 -0.04 2.03 1.53 2w03A1 PRO 42 HG3 0.19 0.06 -0.05 -0.04 2.03 2.19 2w03A1 PRO 42 HD2 0.08 0.06 0.09 -0.04 3.68 3.88 2w03A1 PRO 42 HD3 0.19 0.15 0.16 -0.04 3.65 4.10 2w03A1 ASP 43 H 0.12 0.10 0.07 -0.55 8.40 8.13 2w03A1 ASP 43 HA 0.05 0.09 0.40 -0.75 4.63 4.42 2w03A1 ASP 43 HB2 0.02 -0.01 -0.03 -0.04 2.71 2.66 2w03A1 ASP 43 HB3 0.04 0.03 0.06 -0.04 2.70 2.79 2w03A1 GLU 44 H 0.08 0.10 0.03 -0.55 8.60 8.27 2w03A1 GLU 44 HA 0.03 0.09 0.78 -0.75 4.29 4.43 2w03A1 GLU 44 HB2 0.01 0.01 0.09 -0.04 2.09 2.16 2w03A1 GLU 44 HB3 0.03 0.10 0.06 -0.04 1.99 2.14 2w03A1 GLU 44 HG2 -0.00 0.15 0.06 -0.04 2.34 2.51 2w03A1 GLU 44 HG3 0.06 -0.41 0.08 -0.04 2.34 2.02 2w03A1 MET 45 H 0.02 0.11 0.12 -0.55 8.47 8.17 2w03A1 MET 45 HA -0.01 0.27 0.86 -0.75 4.52 4.89 2w03A1 MET 45 HB2 -0.09 -0.04 0.03 -0.04 2.15 2.01 2w03A1 MET 45 HB3 -0.24 0.04 0.06 -0.04 2.03 1.85 2w03A1 MET 45 HG2 -0.15 0.09 -0.37 -0.04 2.63 2.17 2w03A1 MET 45 HG3 -0.33 -0.02 -0.08 -0.04 2.56 2.08 2w03A1 MET 45 HE3 -1.11 -0.02 -0.07 -0.04 2.10 0.86 2w03A1 LYS 46 H 0.08 -0.01 0.02 -0.55 8.42 7.96 2w03A1 LYS 46 HA 0.07 -0.01 0.30 -0.75 4.32 3.93 2w03A1 LYS 46 HB2 0.04 -0.03 0.16 -0.04 1.87 2.00 2w03A1 LYS 46 HB3 0.05 0.06 0.13 -0.04 1.79 1.99 2w03A1 LYS 46 HG2 0.05 0.03 -0.08 -0.04 1.46 1.42 2w03A1 LYS 46 HG3 0.05 -0.03 0.05 -0.04 1.46 1.49 2w03A1 LYS 46 HD2 0.02 -0.01 0.03 -0.04 1.69 1.69 2w03A1 LYS 46 HD3 0.01 0.03 -0.00 -0.04 1.68 1.68 2w03A1 LYS 46 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 2w03A1 LYS 46 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 2w03A1 GLY 47 H 0.10 0.08 0.09 -0.55 8.43 8.15 2w03A1 GLY 47 HA2 0.15 -0.06 0.36 -0.51 4.01 3.95 2w03A1 GLY 47 HA3 0.24 0.31 0.82 -0.51 4.01 4.88 2w03A1 ILE 48 H 0.03 0.75 -0.16 -0.55 8.25 8.32 2w03A1 ILE 48 HA -0.25 0.15 0.76 -0.75 4.18 4.09 2w03A1 ILE 48 HB -0.52 0.07 0.10 -0.04 1.89 1.50 2w03A1 ILE 48 HG12 -1.36 0.01 -0.10 -0.04 1.49 -0.00 2w03A1 ILE 48 HG13 -0.53 -0.05 -0.17 -0.04 1.21 0.41 2w03A1 ILE 48 HG23 -0.56 -0.01 -0.21 -0.04 0.93 0.10 2w03A1 ILE 48 HD13 -2.12 -0.00 -0.07 -0.04 0.88 -1.36 2w03A1 PRO 49 HA 0.12 0.11 0.36 -0.51 4.44 4.52 2w03A1 PRO 49 HB2 0.12 -0.07 0.01 -0.04 2.28 2.29 2w03A1 PRO 49 HB3 0.13 0.07 0.06 -0.04 2.02 2.24 2w03A1 PRO 49 HG2 0.17 -0.11 0.09 -0.04 2.03 2.14 2w03A1 PRO 49 HG3 0.23 0.08 0.07 -0.04 2.03 2.38 2w03A1 PRO 49 HD2 -0.10 0.08 0.18 -0.04 3.68 3.79 2w03A1 PRO 49 HD3 0.28 0.37 0.25 -0.04 3.65 4.51 2w03A1 PRO 50 HA -0.34 0.08 0.36 -0.51 4.44 4.03 2w03A1 PRO 50 HB2 0.07 0.06 0.03 -0.04 2.28 2.40 2w03A1 PRO 50 HB3 -0.04 0.04 0.10 -0.04 2.02 2.09 2w03A1 PRO 50 HG2 0.06 0.01 0.10 -0.04 2.03 2.15 2w03A1 PRO 50 HG3 0.04 0.06 0.09 -0.04 2.03 2.18 2w03A1 PRO 50 HD2 0.09 0.07 0.22 -0.04 3.68 4.02 2w03A1 PRO 50 HD3 0.11 0.19 0.19 -0.04 3.65 4.09 2w03A1 GLY 51 H 0.06 0.05 -0.30 -0.55 8.43 7.70 2w03A1 GLY 51 HA2 0.02 0.20 0.31 -0.51 4.01 4.03 2w03A1 GLY 51 HA3 0.06 -0.02 0.26 -0.51 4.01 3.80 2w03A1 ALA 52 H 0.14 0.66 -0.36 -0.55 8.40 8.28 2w03A1 ALA 52 HA 0.18 0.05 0.52 -0.75 4.34 4.34 2w03A1 ALA 52 HB3 0.17 -0.01 0.06 -0.04 1.41 1.59 2w03A1 TYR 53 H 0.09 0.39 0.01 -0.55 8.29 8.23 2w03A1 TYR 53 HA 0.30 0.21 0.88 -0.75 4.56 5.19 2w03A1 TYR 53 HB2 0.66 -0.07 0.01 -0.04 3.06 3.62 2w03A1 TYR 53 HB3 0.42 0.00 -0.19 -0.04 2.98 3.17 2w03A1 TYR 53 HD2 0.03 -0.05 -0.14 -0.04 7.15 6.94 2w03A1 TYR 53 HE2 -0.12 0.00 -0.33 -0.04 6.85 6.36 2w03A1 PHE 54 H -0.11 0.69 0.20 -0.55 8.34 8.56 2w03A1 PHE 54 HA 0.15 0.19 0.94 -0.75 4.62 5.14 2w03A1 PHE 54 HB2 0.10 0.01 -0.08 -0.04 3.15 3.14 2w03A1 PHE 54 HB3 -0.33 0.03 0.03 -0.04 3.06 2.75 2w03A1 PHE 54 HD2 -0.34 0.02 -0.23 -0.04 7.28 6.70 2w03A1 PHE 54 HE2 -0.20 0.09 -0.29 -0.04 7.38 6.94 2w03A1 PHE 54 HZ -0.13 0.21 -0.06 -0.04 7.32 7.31 2w03A1 ASP 55 H -0.58 0.47 0.14 -0.55 8.40 7.89 2w03A1 ASP 55 HA -0.32 0.31 1.01 -0.75 4.63 4.88 2w03A1 ASP 55 HB2 -0.14 0.02 0.15 -0.04 2.71 2.70 2w03A1 ASP 55 HB3 -0.09 0.10 -0.19 -0.04 2.70 2.49 2w03A1 GLY 56 H -2.60 0.14 -0.19 -0.55 8.43 5.23 2w03A1 GLY 56 HA2 -0.46 0.01 0.28 -0.51 4.01 3.33 2w03A1 GLY 56 HA3 -0.33 0.20 0.69 -0.51 4.01 4.06 2w03A1 ALA 57 H -0.37 0.14 -0.42 -0.55 8.40 7.20 2w03A1 ALA 57 HA -0.09 0.15 0.69 -0.75 4.34 4.33 2w03A1 ALA 57 HB3 -0.11 0.01 0.03 -0.04 1.41 1.30 2w03A1 ASP 58 H -0.27 0.11 0.10 -0.55 8.40 7.80 2w03A1 ASP 58 HA -0.34 0.17 0.75 -0.75 4.63 4.45 2w03A1 ASP 58 HB2 -0.09 -0.08 -0.21 -0.04 2.71 2.29 2w03A1 ASP 58 HB3 -0.04 0.23 -0.02 -0.04 2.70 2.82 2w03A1 TRP 59 H -0.25 0.11 0.19 -0.55 7.97 7.47 2w03A1 TRP 59 HA 0.25 0.25 0.84 -0.75 4.62 5.21 2w03A1 TRP 59 HB2 0.27 0.04 0.12 -0.04 3.23 3.61 2w03A1 TRP 59 HB3 0.49 0.11 0.14 -0.04 3.23 3.92 2w03A1 TRP 59 HD1 0.24 0.02 0.08 -0.04 7.22 7.52 2w03A1 TRP 59 HE1 0.10 -0.01 0.02 -0.04 10.20 10.27 2w03A1 TRP 59 HE3 0.32 0.22 -0.13 -0.04 7.59 7.96 2w03A1 TRP 59 HZ2 -0.13 -0.01 -0.02 -0.04 7.44 7.25 2w03A1 TRP 59 HZ3 -0.10 -0.03 -0.11 -0.04 7.13 6.86 2w03A1 TRP 59 HH2 -0.20 -0.02 -0.05 -0.04 7.19 6.88 2w03A1 LYS 60 H 0.48 0.63 0.14 -0.55 8.42 9.12 2w03A1 LYS 60 HA 0.13 0.06 0.48 -0.75 4.32 4.24 2w03A1 LYS 60 HB2 0.25 0.01 0.08 -0.04 1.87 2.17 2w03A1 LYS 60 HB3 0.13 0.06 0.17 -0.04 1.79 2.11 2w03A1 LYS 60 HG2 0.05 -0.07 -0.12 -0.04 1.46 1.29 2w03A1 LYS 60 HG3 0.10 -0.14 -0.53 -0.04 1.46 0.86 2w03A1 LYS 60 HD2 0.11 0.12 -0.31 -0.04 1.69 1.57 2w03A1 LYS 60 HD3 0.13 0.21 0.07 -0.04 1.68 2.05 2w03A1 LYS 60 HE2 0.04 -0.09 0.02 -0.04 2.99 2.92 2w03A1 LYS 60 HE3 0.02 -0.08 -0.03 -0.04 2.99 2.86 2w03A1 GLY 61 H 0.26 0.21 -0.74 -0.55 8.43 7.62 2w03A1 GLY 61 HA2 0.10 -0.04 0.24 -0.51 4.01 3.80 2w03A1 GLY 61 HA3 0.06 0.30 0.90 -0.51 4.01 4.76 2w03A1 ILE 62 H -0.04 0.89 0.28 -0.55 8.25 8.83 2w03A1 ILE 62 HA -0.11 0.20 0.91 -0.75 4.18 4.43 2w03A1 ILE 62 HB -0.10 -0.05 -0.05 -0.04 1.89 1.65 2w03A1 ILE 62 HG12 -0.06 0.03 -0.08 -0.04 1.49 1.34 2w03A1 ILE 62 HG13 -0.00 -0.01 -0.43 -0.04 1.21 0.73 2w03A1 ILE 62 HG23 -0.10 0.00 -0.26 -0.04 0.93 0.53 2w03A1 ILE 62 HD13 -0.11 -0.02 -0.14 -0.04 0.88 0.57 2w03A1 PRO 63 HA -0.72 0.04 0.45 -0.51 4.44 3.70 2w03A1 PRO 63 HB2 -0.74 0.28 -0.42 -0.04 2.28 1.36 2w03A1 PRO 63 HB3 -1.89 -0.01 -0.07 -0.04 2.02 0.01 2w03A1 PRO 63 HG2 -0.72 -0.01 -0.20 -0.04 2.03 1.06 2w03A1 PRO 63 HG3 -2.67 -0.01 -0.11 -0.04 2.03 -0.80 2w03A1 PRO 63 HD2 -0.38 0.08 0.16 -0.04 3.68 3.49 2w03A1 PRO 63 HD3 -0.84 0.16 0.09 -0.04 3.65 3.02 2w03A1 MET 64 H -0.60 0.47 0.34 -0.55 8.47 8.14 2w03A1 MET 64 HA -0.26 0.17 1.06 -0.75 4.52 4.74 2w03A1 MET 64 HB2 -0.07 -0.04 0.00 -0.04 2.15 2.00 2w03A1 MET 64 HB3 -0.20 0.19 0.21 -0.04 2.03 2.18 2w03A1 MET 64 HG2 -0.18 -0.00 -0.44 -0.04 2.63 1.98 2w03A1 MET 64 HG3 -0.36 -0.01 -0.08 -0.04 2.56 2.07 2w03A1 MET 64 HE3 -0.03 -0.00 -0.08 -0.04 2.10 1.95 2w03A1 MET 65 H -0.22 0.66 0.38 -0.55 8.47 8.75 2w03A1 MET 65 HA -0.02 0.43 1.21 -0.75 4.52 5.38 2w03A1 MET 65 HB2 -0.04 0.04 0.13 -0.04 2.15 2.24 2w03A1 MET 65 HB3 0.07 -0.05 -0.11 -0.04 2.03 1.90 2w03A1 MET 65 HG2 0.15 0.00 -0.10 -0.04 2.63 2.65 2w03A1 MET 65 HG3 -0.00 0.20 -0.20 -0.04 2.56 2.51 2w03A1 MET 65 HE3 0.42 -0.01 -0.13 -0.04 2.10 2.33 2w03A1 ILE 66 H 0.07 0.53 0.40 -0.55 8.25 8.70 2w03A1 ILE 66 HA 0.03 0.47 1.18 -0.75 4.18 5.11 2w03A1 ILE 66 HB 0.04 -0.10 0.13 -0.04 1.89 1.92 2w03A1 ILE 66 HG12 0.01 0.01 -0.16 -0.04 1.49 1.31 2w03A1 ILE 66 HG13 -0.03 -0.07 -0.49 -0.04 1.21 0.57 2w03A1 ILE 66 HG23 0.06 -0.00 -0.22 -0.04 0.93 0.73 2w03A1 ILE 66 HD13 0.02 -0.01 -0.13 -0.04 0.88 0.72 2w03A1 GLY 67 H 0.06 0.65 0.22 -0.55 8.43 8.82 2w03A1 GLY 67 HA2 -0.00 0.11 0.85 -0.51 4.01 4.45 2w03A1 GLY 67 HA3 0.01 0.00 0.37 -0.51 4.01 3.88 2w03A1 LEU 68 H -0.06 0.37 0.05 -0.55 8.37 8.18 2w03A1 LEU 68 HA -0.35 0.16 0.68 -0.75 4.35 4.09 2w03A1 LEU 68 HB2 -0.09 0.05 0.05 -0.04 1.64 1.61 2w03A1 LEU 68 HB3 -0.14 -0.03 -0.05 -0.04 1.64 1.38 2w03A1 LEU 68 HG -0.05 -0.03 -0.16 -0.04 1.64 1.36 2w03A1 LEU 68 HD13 -0.05 -0.01 -0.07 -0.04 0.93 0.75 2w03A1 LEU 68 HD23 -0.12 0.02 -0.10 -0.04 0.89 0.66 2w03A1 PRO 69 HA -0.16 0.02 -0.11 -0.51 4.44 3.68 2w03A1 PRO 69 HB2 -0.10 -0.00 0.20 -0.04 2.28 2.33 2w03A1 PRO 69 HB3 -0.29 0.09 0.10 -0.04 2.02 1.88 2w03A1 PRO 69 HG2 -0.14 0.02 -0.02 -0.04 2.03 1.84 2w03A1 PRO 69 HG3 -0.32 0.08 0.06 -0.04 2.03 1.81 2w03A1 PRO 69 HD2 -0.28 0.06 -0.06 -0.04 3.68 3.35 2w03A1 PRO 69 HD3 -0.85 0.19 0.23 -0.04 3.65 3.18 2w03A1 ASP 70 H -0.13 0.83 0.76 -0.55 8.40 9.32 2w03A1 ASP 70 HA -0.10 0.13 0.66 -0.75 4.63 4.57 2w03A1 ASP 70 HB2 -0.15 -0.03 0.21 -0.04 2.71 2.69 2w03A1 ASP 70 HB3 -0.16 0.08 0.01 -0.04 2.70 2.59 2w03A1 GLN 71 H -0.09 0.15 0.07 -0.55 8.47 8.05 2w03A1 GLN 71 HA -0.08 -0.01 0.31 -0.75 4.36 3.83 2w03A1 GLN 71 HB2 -0.08 0.27 0.15 -0.04 2.15 2.44 2w03A1 GLN 71 HB3 -0.08 0.12 0.27 -0.04 2.02 2.28 2w03A1 GLN 71 HG2 -0.07 -0.04 -0.15 -0.04 2.40 2.10 2w03A1 GLN 71 HG3 -0.06 -0.03 0.02 -0.04 2.39 2.27 2w03A1 GLN 71 HE21 -0.06 -0.03 0.02 -0.04 6.97 6.86 2w03A1 GLN 71 HE22 -0.06 0.01 0.08 -0.04 7.69 7.67 2w03A1 LEU 72 H -0.10 0.02 -0.44 -0.55 8.37 7.30 2w03A1 LEU 72 HA -0.09 0.35 0.90 -0.75 4.35 4.75 2w03A1 LEU 72 HB2 -0.08 0.03 0.02 -0.04 1.64 1.56 2w03A1 LEU 72 HB3 -0.08 -0.03 0.06 -0.04 1.64 1.55 2w03A1 LEU 72 HG -0.02 0.06 0.08 -0.04 1.64 1.72 2w03A1 LEU 72 HD13 -0.04 -0.02 -0.07 -0.04 0.93 0.76 2w03A1 LEU 72 HD23 -0.02 -0.03 -0.29 -0.04 0.89 0.50 2w03A1 GLN 73 H -0.07 0.26 0.32 -0.55 8.47 8.44 2w03A1 GLN 73 HA 0.06 0.28 0.96 -0.75 4.36 4.90 2w03A1 GLN 73 HB2 -0.30 -0.13 0.08 -0.04 2.15 1.75 2w03A1 GLN 73 HB3 0.16 0.03 -0.09 -0.04 2.02 2.09 2w03A1 GLN 73 HG2 -0.07 0.03 -0.37 -0.04 2.40 1.95 2w03A1 GLN 73 HG3 -0.18 -0.02 -0.15 -0.04 2.39 1.99 2w03A1 GLN 73 HE21 0.05 -0.01 -0.11 -0.04 6.97 6.86 2w03A1 GLN 73 HE22 -0.03 -0.01 -0.12 -0.04 7.69 7.49 2w03A1 LEU 74 H 0.20 0.59 0.40 -0.55 8.37 9.01 2w03A1 LEU 74 HA 0.40 0.34 1.21 -0.75 4.35 5.55 2w03A1 LEU 74 HB2 0.10 -0.03 -0.02 -0.04 1.64 1.65 2w03A1 LEU 74 HB3 0.08 -0.09 0.18 -0.04 1.64 1.77 2w03A1 LEU 74 HG 0.13 0.15 0.09 -0.04 1.64 1.97 2w03A1 LEU 74 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.84 2w03A1 LEU 74 HD23 0.01 -0.01 -0.46 -0.04 0.89 0.39 2w03A1 PHE 75 H 0.24 0.68 0.36 -0.55 8.34 9.06 2w03A1 PHE 75 HA -0.17 0.41 1.20 -0.75 4.62 5.30 2w03A1 PHE 75 HB2 -1.01 -0.01 -0.05 -0.04 3.15 2.03 2w03A1 PHE 75 HB3 -1.12 -0.06 0.09 -0.04 3.06 1.92 2w03A1 PHE 75 HD2 -0.39 0.01 -0.14 -0.04 7.28 6.72 2w03A1 PHE 75 HE2 -0.38 -0.01 -0.13 -0.04 7.38 6.82 2w03A1 PHE 75 HZ -0.16 -0.02 -0.16 -0.04 7.32 6.95 2w03A1 VAL 76 H -0.75 0.70 0.37 -0.55 8.24 8.01 2w03A1 VAL 76 HA -0.35 0.17 0.52 -0.75 4.13 3.72 2w03A1 VAL 76 HB -0.05 0.02 -0.13 -0.04 2.12 1.91 2w03A1 VAL 76 HG13 -0.02 -0.01 -0.16 -0.04 0.97 0.74 2w03A1 VAL 76 HG23 0.05 0.06 -0.10 -0.04 0.95 0.92 2w03A1 MET 77 H -0.18 0.21 0.08 -0.55 8.47 8.03 2w03A1 MET 77 HA -0.32 0.18 0.79 -0.75 4.52 4.42 2w03A1 MET 77 HB2 0.03 -0.01 -0.02 -0.04 2.15 2.11 2w03A1 MET 77 HB3 0.01 0.16 -0.13 -0.04 2.03 2.03 2w03A1 MET 77 HG2 -0.06 -0.10 -0.12 -0.04 2.63 2.30 2w03A1 MET 77 HG3 0.26 0.15 -0.05 -0.04 2.56 2.87 2w03A1 MET 77 HE3 0.14 0.02 -0.54 -0.04 2.10 1.68 2w03A1 VAL 78 H -0.14 0.60 0.36 -0.55 8.24 8.50 2w03A1 VAL 78 HA -0.11 0.31 1.14 -0.75 4.13 4.70 2w03A1 VAL 78 HB -0.14 -0.04 0.14 -0.04 2.12 2.04 2w03A1 VAL 78 HG13 -0.14 0.02 -0.18 -0.04 0.97 0.63 2w03A1 VAL 78 HG23 0.02 -0.00 -0.03 -0.04 0.95 0.89 2w03A1 ASP 79 H -0.07 0.40 0.31 -0.55 8.40 8.50 2w03A1 ASP 79 HA -0.01 0.16 0.85 -0.75 4.63 4.88 2w03A1 ASP 79 HB2 0.00 -0.01 0.19 -0.04 2.71 2.85 2w03A1 ASP 79 HB3 0.02 0.09 0.10 -0.04 2.70 2.87 2w03A1 ARG 80 H -0.08 0.18 -0.34 -0.55 8.46 7.67 2w03A1 ARG 80 HA -0.10 0.01 0.43 -0.75 4.34 3.93 2w03A1 ARG 80 HB2 -0.05 0.04 0.06 -0.04 1.90 1.90 2w03A1 ARG 80 HB3 -0.02 0.22 -0.22 -0.04 1.80 1.74 2w03A1 ARG 80 HG2 -0.06 -0.24 -0.16 -0.04 1.67 1.18 2w03A1 ARG 80 HG3 -0.07 0.03 -0.62 -0.04 1.67 0.97 2w03A1 ARG 80 HD2 -0.03 0.43 0.06 -0.04 3.22 3.64 2w03A1 ARG 80 HD3 -0.00 0.01 -0.07 -0.04 3.22 3.11 2w03A1 ARG 81 H -0.20 0.13 0.11 -0.55 8.46 7.94 2w03A1 ARG 81 HA -0.70 0.12 0.61 -0.75 4.34 3.61 2w03A1 ARG 81 HB2 -0.26 -0.00 0.07 -0.04 1.90 1.67 2w03A1 ARG 81 HB3 -0.56 0.04 0.02 -0.04 1.80 1.26 2w03A1 ARG 81 HG2 -0.70 0.03 -0.06 -0.04 1.67 0.90 2w03A1 ARG 81 HG3 -0.28 -0.04 0.04 -0.04 1.67 1.35 2w03A1 ARG 81 HD2 -0.38 0.03 0.00 -0.04 3.22 2.83 2w03A1 ARG 81 HD3 -0.22 0.01 -0.00 -0.04 3.22 2.97 2w03A1 ASP 82 H 0.01 0.24 0.02 -0.55 8.40 8.13 2w03A1 ASP 82 HA -0.08 0.10 0.62 -0.75 4.63 4.51 2w03A1 ASP 82 HB2 -0.03 0.17 -0.50 -0.04 2.71 2.31 2w03A1 ASP 82 HB3 0.01 -0.06 -0.29 -0.04 2.70 2.33 2w03A1 THR 83 H -0.16 0.21 0.06 -0.55 8.28 7.84 2w03A1 THR 83 HA -0.02 0.08 0.36 -0.75 4.39 4.06 2w03A1 THR 83 HB -0.18 0.32 -0.14 -0.04 4.32 4.28 2w03A1 THR 83 HG23 -0.16 0.03 0.00 -0.04 1.22 1.04 2w03A1 PHE 84 H -0.06 -0.01 -0.21 -0.55 8.34 7.51 2w03A1 PHE 84 HA -0.07 0.27 0.77 -0.75 4.62 4.84 2w03A1 PHE 84 HB2 -0.01 -0.09 0.02 -0.04 3.15 3.02 2w03A1 PHE 84 HB3 0.03 0.05 0.10 -0.04 3.06 3.19 2w03A1 PHE 84 HD2 -0.02 0.05 -0.23 -0.04 7.28 7.04 2w03A1 PHE 84 HE2 -0.25 0.08 -0.18 -0.04 7.38 6.99 2w03A1 PHE 84 HZ -0.48 -0.02 -0.08 -0.04 7.32 6.70 2w03A1 GLY 85 H 0.10 0.41 -0.48 -0.55 8.43 7.91 2w03A1 GLY 85 HA2 0.07 0.05 0.21 -0.51 4.01 3.82 2w03A1 GLY 85 HA3 0.09 0.11 0.48 -0.51 4.01 4.18 2w03A1 SER 86 H 0.15 -0.05 -0.59 -0.55 8.46 7.42 2w03A1 SER 86 HA 0.02 0.15 0.47 -0.75 4.49 4.38 2w03A1 SER 86 HB2 0.19 -0.10 0.03 -0.04 3.95 4.03 2w03A1 SER 86 HB3 0.07 0.02 -0.07 -0.04 3.93 3.91 2w03A1 GLN 87 H -0.17 0.43 0.25 -0.55 8.47 8.43 2w03A1 GLN 87 HA -0.17 0.10 0.54 -0.75 4.36 4.07 2w03A1 GLN 87 HB2 -0.17 -0.16 0.09 -0.04 2.15 1.86 2w03A1 GLN 87 HB3 -0.11 0.06 -0.33 -0.04 2.02 1.60 2w03A1 GLN 87 HG2 -0.64 -0.00 -0.25 -0.04 2.40 1.47 2w03A1 GLN 87 HG3 -0.34 -0.04 -0.14 -0.04 2.39 1.83 2w03A1 GLN 87 HE21 0.03 -0.09 -0.00 -0.04 6.97 6.86 2w03A1 GLN 87 HE22 -0.19 -0.08 -0.06 -0.04 7.69 7.33 2w03A1 HIS 88 H -0.08 0.07 0.15 -0.55 8.41 8.00 2w03A1 HIS 88 HA -0.14 0.20 0.86 -0.75 4.63 4.80 2w03A1 HIS 88 HB2 -0.07 -0.10 0.14 -0.04 3.26 3.19 2w03A1 HIS 88 HB3 -0.02 0.11 0.00 -0.04 3.20 3.25 2w03A1 HIS 88 HD2 -0.05 -0.04 -0.01 -0.04 6.97 6.83 2w03A1 HIS 88 HE1 0.00 0.05 -0.01 -0.04 7.75 7.75 2w03A1 TYR 89 H 0.02 0.20 0.18 -0.55 8.29 8.14 2w03A1 TYR 89 HA -0.09 0.18 0.94 -0.75 4.56 4.84 2w03A1 TYR 89 HB2 -0.81 -0.00 0.21 -0.04 3.06 2.42 2w03A1 TYR 89 HB3 -0.24 0.07 0.07 -0.04 2.98 2.84 2w03A1 TYR 89 HD2 -0.35 -0.00 0.02 -0.04 7.15 6.79 2w03A1 TYR 89 HE2 -0.06 0.03 -0.01 -0.04 6.85 6.77 2w03A1 LEU 90 H 0.04 0.99 0.40 -0.55 8.37 9.25 2w03A1 LEU 90 HA 0.10 0.15 0.76 -0.75 4.35 4.61 2w03A1 LEU 90 HB2 0.05 0.13 0.03 -0.04 1.64 1.81 2w03A1 LEU 90 HB3 0.07 -0.05 0.17 -0.04 1.64 1.79 2w03A1 LEU 90 HG 0.03 -0.02 -0.31 -0.04 1.64 1.30 2w03A1 LEU 90 HD13 0.02 0.00 -0.11 -0.04 0.93 0.80 2w03A1 LEU 90 HD23 0.03 0.00 -0.14 -0.04 0.89 0.75 2w03A1 SER 91 H 0.11 0.25 0.04 -0.55 8.46 8.32 2w03A1 SER 91 HA 0.16 0.13 0.64 -0.75 4.49 4.66 2w03A1 SER 91 HB2 0.24 -0.06 0.27 -0.04 3.95 4.35 2w03A1 SER 91 HB3 0.15 0.09 -0.02 -0.04 3.93 4.12 2w03A1 ASP 92 H 0.26 0.07 0.16 -0.55 8.40 8.34 2w03A1 ASP 92 HA 0.15 0.08 0.62 -0.75 4.63 4.73 2w03A1 ASP 92 HB2 0.29 -0.02 0.05 -0.04 2.71 2.99 2w03A1 ASP 92 HB3 0.01 0.04 0.15 -0.04 2.70 2.85 2w03A1 VAL 93 H 0.05 0.10 0.18 -0.55 8.24 8.02 2w03A1 VAL 93 HA 0.18 0.34 0.99 -0.75 4.13 4.88 2w03A1 VAL 93 HB 0.03 -0.06 0.14 -0.04 2.12 2.19 2w03A1 VAL 93 HG13 0.07 -0.01 -0.14 -0.04 0.97 0.85 2w03A1 VAL 93 HG23 0.00 0.01 -0.04 -0.04 0.95 0.88 2w03A1 TYR 94 H 0.33 0.54 0.40 -0.55 8.29 9.01 2w03A1 TYR 94 HA 0.18 0.43 1.14 -0.75 4.56 5.56 2w03A1 TYR 94 HB2 -0.09 -0.02 0.08 -0.04 3.06 2.99 2w03A1 TYR 94 HB3 0.19 -0.08 0.02 -0.04 2.98 3.08 2w03A1 TYR 94 HD2 0.14 0.03 -0.44 -0.04 7.15 6.84 2w03A1 TYR 94 HE2 0.11 0.03 -0.08 -0.04 6.85 6.87 2w03A1 LEU 95 H 0.42 0.36 0.45 -0.55 8.37 9.05 2w03A1 LEU 95 HA 0.56 0.39 1.13 -0.75 4.35 5.68 2w03A1 LEU 95 HB2 0.11 -0.07 0.06 -0.04 1.64 1.71 2w03A1 LEU 95 HB3 0.09 0.05 0.16 -0.04 1.64 1.91 2w03A1 LEU 95 HG 0.15 -0.09 -0.49 -0.04 1.64 1.17 2w03A1 LEU 95 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.84 2w03A1 LEU 95 HD23 0.13 0.02 0.03 -0.04 0.89 1.04 2w03A1 ARG 96 H -0.09 0.36 0.38 -0.55 8.46 8.56 2w03A1 ARG 96 HA -0.26 0.24 0.78 -0.75 4.34 4.34 2w03A1 ARG 96 HB2 -1.13 -0.02 -0.06 -0.04 1.90 0.64 2w03A1 ARG 96 HB3 -0.56 0.04 -0.08 -0.04 1.80 1.16 2w03A1 ARG 96 HG2 -0.68 -0.04 -0.61 -0.04 1.67 0.30 2w03A1 ARG 96 HG3 -2.03 -0.03 -0.45 -0.04 1.67 -0.89 2w03A1 ARG 96 HD2 -0.65 0.19 -0.17 -0.04 3.22 2.55 2w03A1 ARG 96 HD3 -1.47 0.01 -0.21 -0.04 3.22 1.51 2w03A1 GLN 97 H -0.22 -0.07 0.17 -0.55 8.47 7.80 2w03A1 GLN 97 HA -0.12 0.36 0.87 -0.75 4.36 4.71 2w03A1 GLN 97 HB2 -0.10 -0.09 0.06 -0.04 2.15 1.98 2w03A1 GLN 97 HB3 -0.09 -0.01 -0.07 -0.04 2.02 1.82 2w03A1 GLN 97 HG2 -0.07 -0.02 -0.16 -0.04 2.40 2.11 2w03A1 GLN 97 HG3 -0.07 -0.05 -0.04 -0.04 2.39 2.20 2w03A1 GLN 97 HE21 -0.09 0.10 0.01 -0.04 6.97 6.95 2w03A1 GLN 97 HE22 -0.08 -0.07 0.03 -0.04 7.69 7.52 2w03A1 ALA 98 H -0.15 -0.06 0.18 -0.55 8.40 7.82 2w03A1 ALA 98 HA -0.08 0.12 -0.10 -0.75 4.34 3.52 2w03A1 ALA 98 HB3 -0.08 -0.01 -0.23 -0.04 1.41 1.04 2w03A1 GLY 100 HA2 -0.12 0.06 -0.13 -0.51 4.01 3.31 2w03A1 GLY 100 HA3 -0.18 -0.44 0.28 -0.51 4.01 3.15 2w03A1 ASP 101 H -0.11 0.08 0.13 -0.55 8.40 7.94 2w03A1 ASP 101 HA -0.10 0.24 1.02 -0.75 4.63 5.04 2w03A1 ASP 101 HB2 -0.02 -0.09 0.10 -0.04 2.71 2.66 2w03A1 ASP 101 HB3 0.04 0.16 -0.04 -0.04 2.70 2.82 2w03A1 TRP 102 H 0.13 0.40 0.16 -0.55 7.97 8.11 2w03A1 TRP 102 HA 0.07 0.28 0.52 -0.75 4.62 4.74 2w03A1 TRP 102 HB2 0.03 -0.01 -0.07 -0.04 3.23 3.14 2w03A1 TRP 102 HB3 0.19 -0.03 -0.11 -0.04 3.23 3.23 2w03A1 TRP 102 HD1 -0.10 0.02 -0.37 -0.04 7.22 6.73 2w03A1 TRP 102 HE1 -0.11 0.25 -0.02 -0.04 10.20 10.28 2w03A1 TRP 102 HE3 0.14 -0.02 -0.45 -0.04 7.59 7.22 2w03A1 TRP 102 HZ2 0.01 -0.03 -0.12 -0.04 7.44 7.26 2w03A1 TRP 102 HZ3 0.11 0.18 -0.33 -0.04 7.13 7.06 2w03A1 TRP 102 HH2 0.08 -0.02 -0.36 -0.04 7.19 6.86 2w03A1 GLN 103 H 0.44 0.24 0.41 -0.55 8.47 9.01 2w03A1 GLN 103 HA 0.16 0.11 0.80 -0.75 4.36 4.68 2w03A1 GLN 103 HB2 0.08 -0.00 0.03 -0.04 2.15 2.22 2w03A1 GLN 103 HB3 0.05 -0.09 0.04 -0.04 2.02 1.97 2w03A1 GLN 103 HG2 0.07 0.03 -0.22 -0.04 2.40 2.24 2w03A1 GLN 103 HG3 0.07 0.31 -0.23 -0.04 2.39 2.49 2w03A1 GLN 103 HE21 -0.01 -0.07 -0.03 -0.04 6.97 6.81 2w03A1 GLN 103 HE22 -0.02 0.11 -0.00 -0.04 7.69 7.74 2w03A1 CYS 104 H -0.02 0.12 0.09 -0.55 8.50 8.13 2w03A1 CYS 104 HA -0.23 0.38 1.11 -0.75 4.58 5.08 2w03A1 CYS 104 HB2 -1.30 0.04 -0.07 -0.04 2.97 1.60 2w03A1 CYS 104 HB3 -0.26 -0.08 0.17 -0.04 2.97 2.76 2w03A1 PRO 105 HA -0.00 -0.04 0.28 -0.51 4.44 4.17 2w03A1 PRO 105 HB2 -0.01 -0.00 -0.16 -0.04 2.28 2.07 2w03A1 PRO 105 HB3 -0.00 -0.01 0.00 -0.04 2.02 1.97 2w03A1 PRO 105 HG2 -0.02 0.06 -0.00 -0.04 2.03 2.03 2w03A1 PRO 105 HG3 -0.00 0.04 -0.05 -0.04 2.03 1.98 2w03A1 PRO 105 HD2 -0.05 0.30 0.18 -0.04 3.68 4.08 2w03A1 PRO 105 HD3 0.00 0.07 -0.14 -0.04 3.65 3.54 2w03A1 ASP 106 H 0.02 0.03 0.15 -0.55 8.40 8.05 2w03A1 ASP 106 HA 0.05 0.17 0.44 -0.75 4.63 4.54 2w03A1 ASP 106 HB2 0.05 -0.06 0.05 -0.04 2.71 2.72 2w03A1 ASP 106 HB3 0.08 -0.09 0.21 -0.04 2.70 2.85 2w03A1 PHE 107 H 0.20 0.13 0.17 -0.55 8.34 8.29 2w03A1 PHE 107 HA 0.01 0.18 0.27 -0.75 4.62 4.32 2w03A1 PHE 107 HB2 0.00 0.07 0.14 -0.04 3.15 3.31 2w03A1 PHE 107 HB3 0.01 -0.09 0.18 -0.04 3.06 3.11 2w03A1 PHE 107 HD2 -0.00 -0.01 -0.05 -0.04 7.28 7.17 2w03A1 PHE 107 HE2 -0.02 0.03 -0.10 -0.04 7.38 7.26 2w03A1 PHE 107 HZ -0.00 0.08 -0.09 -0.04 7.32 7.26 2w03A1 GLU 108 H 0.18 0.06 -0.01 -0.55 8.60 8.28 2w03A1 GLU 108 HA -0.07 0.07 0.45 -0.75 4.29 3.99 2w03A1 GLU 108 HB2 0.07 0.03 0.10 -0.04 2.09 2.25 2w03A1 GLU 108 HB3 0.11 0.03 0.04 -0.04 1.99 2.13 2w03A1 GLU 108 HG2 0.25 -0.02 0.07 -0.04 2.34 2.60 2w03A1 GLU 108 HG3 0.13 -0.01 0.09 -0.04 2.34 2.51 2w03A1 PRO 109 HA -0.01 0.05 0.50 -0.51 4.44 4.47 2w03A1 PRO 109 HB2 -0.01 0.08 -0.08 -0.04 2.28 2.23 2w03A1 PRO 109 HB3 -0.00 0.03 0.07 -0.04 2.02 2.07 2w03A1 PRO 109 HG2 0.00 0.19 -0.07 -0.04 2.03 2.11 2w03A1 PRO 109 HG3 0.01 0.01 0.05 -0.04 2.03 2.06 2w03A1 PRO 109 HD2 0.04 -0.10 -0.26 -0.04 3.68 3.32 2w03A1 PRO 109 HD3 0.04 0.12 0.05 -0.04 3.65 3.81 2w03A1 LEU 110 H -0.06 0.61 -0.42 -0.55 8.37 7.95 2w03A1 LEU 110 HA -0.05 0.01 0.49 -0.75 4.35 4.04 2w03A1 LEU 110 HB2 -0.04 0.22 -0.03 -0.04 1.64 1.75 2w03A1 LEU 110 HB3 -0.15 0.08 0.09 -0.04 1.64 1.62 2w03A1 LEU 110 HG -0.08 -0.05 -0.12 -0.04 1.64 1.35 2w03A1 LEU 110 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.88 2w03A1 LEU 110 HD23 0.02 0.01 -0.02 -0.04 0.89 0.87 2w03A1 VAL 111 H -0.25 0.51 -0.08 -0.55 8.24 7.87 2w03A1 VAL 111 HA -0.15 0.09 0.71 -0.75 4.13 4.03 2w03A1 VAL 111 HB -0.13 0.05 0.16 -0.04 2.12 2.15 2w03A1 VAL 111 HG13 -0.01 -0.02 -0.07 -0.04 0.97 0.83 2w03A1 VAL 111 HG23 -0.85 0.09 -0.01 -0.04 0.95 0.14 2w03A1 ALA 112 H 0.01 0.68 0.09 -0.55 8.40 8.64 2w03A1 ALA 112 HA -0.15 -0.02 0.34 -0.75 4.34 3.76 2w03A1 ALA 112 HB3 -0.08 0.04 0.12 -0.04 1.41 1.44 2w03A1 ARG 113 H -0.06 0.19 -0.88 -0.55 8.46 7.16 2w03A1 ARG 113 HA -0.06 0.05 -0.11 -0.75 4.34 3.46 2w03A1 ARG 113 HB2 -0.04 0.40 0.14 -0.04 1.90 2.35 2w03A1 ARG 113 HB3 -0.04 0.03 -0.04 -0.04 1.80 1.72 2w03A1 ARG 113 HG2 -0.04 0.02 -0.09 -0.04 1.67 1.52 2w03A1 ARG 113 HG3 -0.05 -0.05 -0.05 -0.04 1.67 1.48 2w03A1 ARG 113 HD2 -0.04 -0.06 -0.05 -0.04 3.22 3.03 2w03A1 ARG 113 HD3 -0.03 0.11 -0.05 -0.04 3.22 3.21 2w03A1 LEU 114 H -0.06 0.41 0.01 -0.55 8.37 8.19 2w03A1 LEU 114 HA -0.06 0.05 0.48 -0.75 4.35 4.07 2w03A1 LEU 114 HB2 -0.06 0.07 0.25 -0.04 1.64 1.85 2w03A1 LEU 114 HB3 -0.06 -0.04 -0.04 -0.04 1.64 1.46 2w03A1 LEU 114 HG -0.04 0.04 0.11 -0.04 1.64 1.71 2w03A1 LEU 114 HD13 -0.05 0.01 -0.01 -0.04 0.93 0.85 2w03A1 LEU 114 HD23 -0.03 -0.01 -0.00 -0.04 0.89 0.81 2w03A1 LEU 115 H -0.05 0.55 -0.13 -0.55 8.37 8.19 2w03A1 LEU 115 HA -0.06 -0.01 0.33 -0.75 4.35 3.85 2w03A1 LEU 115 HB2 0.01 0.09 0.07 -0.04 1.64 1.78 2w03A1 LEU 115 HB3 -0.02 0.14 0.01 -0.04 1.64 1.73 2w03A1 LEU 115 HG -0.01 -0.04 -0.06 -0.04 1.64 1.49 2w03A1 LEU 115 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 2w03A1 LEU 115 HD23 0.09 -0.01 -0.07 -0.04 0.89 0.85 2w03A1 ALA 116 H -0.06 0.34 -0.29 -0.55 8.40 7.85 2w03A1 ALA 116 HA -0.03 -0.05 0.24 -0.75 4.34 3.74 2w03A1 ALA 116 HB3 -0.06 0.07 0.09 -0.04 1.41 1.48 2w03A1 ALA 117 H -0.07 0.44 -0.32 -0.55 8.40 7.90 2w03A1 ALA 117 HA -0.05 0.02 0.45 -0.75 4.34 4.00 2w03A1 ALA 117 HB3 -0.10 0.01 0.07 -0.04 1.41 1.35 2w03A1 CYS 118 H -0.16 0.68 0.01 -0.55 8.50 8.49 2w03A1 CYS 118 HA -0.51 -0.03 0.32 -0.75 4.58 3.60 2w03A1 CYS 118 HB2 -0.19 0.09 0.18 -0.04 2.97 3.00 2w03A1 CYS 118 HB3 -0.28 -0.04 -0.11 -0.04 2.97 2.49 2w03A1 GLU 119 H -0.08 0.58 -0.27 -0.55 8.60 8.28 2w03A1 GLU 119 HA -0.04 0.12 0.45 -0.75 4.29 4.06 2w03A1 GLU 119 HB2 -0.02 0.19 0.02 -0.04 2.09 2.24 2w03A1 GLU 119 HB3 -0.10 -0.06 -0.25 -0.04 1.99 1.54 2w03A1 GLU 119 HG2 -0.04 0.03 0.18 -0.04 2.34 2.47 2w03A1 GLU 119 HG3 -0.04 0.02 0.01 -0.04 2.34 2.28 2w03A1 HIS 120 H 0.08 0.43 -0.11 -0.55 8.41 8.27 2w03A1 HIS 120 HA -0.02 0.05 0.59 -0.75 4.63 4.49 2w03A1 HIS 120 HB2 -0.07 0.10 0.16 -0.04 3.26 3.42 2w03A1 HIS 120 HB3 -0.05 -0.00 0.02 -0.04 3.20 3.13 2w03A1 HIS 120 HD2 -0.05 0.15 -0.00 -0.04 6.97 7.02 2w03A1 HIS 120 HE1 -0.03 -0.05 -0.01 -0.04 7.75 7.63 2w03A1 ILE 121 H -0.01 0.45 -0.14 -0.55 8.25 8.00 2w03A1 ILE 121 HA 0.10 0.05 0.48 -0.75 4.18 4.05 2w03A1 ILE 121 HB -0.10 0.12 0.08 -0.04 1.89 1.95 2w03A1 ILE 121 HG12 0.05 -0.02 -0.01 -0.04 1.49 1.47 2w03A1 ILE 121 HG13 -0.04 -0.01 -0.01 -0.04 1.21 1.11 2w03A1 ILE 121 HG23 0.49 -0.02 -0.07 -0.04 0.93 1.29 2w03A1 ILE 121 HD13 -0.17 0.08 -0.17 -0.04 0.88 0.58 2w03A1 ALA 122 H 0.05 0.35 -0.27 -0.55 8.40 7.98 2w03A1 ALA 122 HA 0.15 0.15 0.79 -0.75 4.34 4.67 2w03A1 ALA 122 HB3 0.20 -0.01 0.08 -0.04 1.41 1.64 2w03A1 GLY 123 H -0.01 0.23 -0.45 -0.55 8.43 7.66 2w03A1 GLY 123 HA2 -0.09 -0.02 0.35 -0.51 4.01 3.74 2w03A1 GLY 123 HA3 -0.02 -0.03 0.40 -0.51 4.01 3.84 2w03A1 ARG 124 H -0.01 0.09 -0.86 -0.55 8.46 7.12 2w03A1 ARG 124 HA -0.04 0.09 0.92 -0.75 4.34 4.55 2w03A1 ARG 124 HB2 0.00 -0.06 -0.22 -0.04 1.90 1.58 2w03A1 ARG 124 HB3 -0.01 0.15 0.12 -0.04 1.80 2.01 2w03A1 ARG 124 HG2 -0.02 0.00 -0.15 -0.04 1.67 1.46 2w03A1 ARG 124 HG3 -0.01 0.11 -0.12 -0.04 1.67 1.61 2w03A1 ARG 124 HD2 -0.00 -0.07 0.02 -0.04 3.22 3.12 2w03A1 ARG 124 HD3 -0.00 -0.03 0.09 -0.04 3.22 3.23 2w03A1 LYS 125 H -0.03 0.17 0.21 -0.55 8.42 8.21 2w03A1 LYS 125 HA -0.03 0.14 0.87 -0.75 4.32 4.55 2w03A1 LYS 125 HB2 -0.03 -0.02 0.04 -0.04 1.87 1.81 2w03A1 LYS 125 HB3 -0.03 -0.08 -0.02 -0.04 1.79 1.62 2w03A1 LYS 125 HG2 -0.09 0.08 -0.31 -0.04 1.46 1.11 2w03A1 LYS 125 HG3 -0.09 0.06 -0.18 -0.04 1.46 1.22 2w03A1 LYS 125 HD2 -0.04 -0.05 -0.07 -0.04 1.69 1.49 2w03A1 LYS 125 HD3 -0.07 0.03 -0.10 -0.04 1.68 1.51 2w03A1 LYS 125 HE2 -0.05 0.05 -0.03 -0.04 2.99 2.91 2w03A1 LYS 125 HE3 -0.03 -0.05 -0.03 -0.04 2.99 2.84 2w03A1 ASN 126 H -0.00 0.16 -0.01 -0.55 8.53 8.14 2w03A1 ASN 126 HA 0.01 0.21 0.81 -0.75 4.76 5.04 2w03A1 ASN 126 HB2 0.01 0.33 -0.05 -0.04 2.88 3.13 2w03A1 ASN 126 HB3 0.02 -0.10 0.13 -0.04 2.79 2.80 2w03A1 ASN 126 HD21 0.02 -0.10 0.06 -0.04 7.03 6.97 2w03A1 ASN 126 HD22 0.01 0.81 0.20 -0.04 7.74 8.72 2w03A1 PRO 127 HA 0.06 0.08 0.69 -0.51 4.44 4.76 2w03A1 PRO 127 HB2 0.03 0.01 0.05 -0.04 2.28 2.33 2w03A1 PRO 127 HB3 0.03 0.04 0.07 -0.04 2.02 2.12 2w03A1 PRO 127 HG2 0.00 0.08 0.04 -0.04 2.03 2.11 2w03A1 PRO 127 HG3 -0.01 0.06 0.02 -0.04 2.03 2.05 2w03A1 PRO 127 HD2 0.01 0.16 0.13 -0.04 3.68 3.94 2w03A1 PRO 127 HD3 -0.00 0.15 -0.24 -0.04 3.65 3.51 2w03A1 GLU 128 H 0.04 0.19 -0.10 -0.55 8.60 8.18 2w03A1 GLU 128 HA 0.05 0.06 0.46 -0.75 4.29 4.10 2w03A1 GLU 128 HB2 0.03 0.02 0.09 -0.04 2.09 2.18 2w03A1 GLU 128 HB3 0.02 0.07 -0.11 -0.04 1.99 1.93 2w03A1 GLU 128 HG2 0.02 -0.01 0.03 -0.04 2.34 2.35 2w03A1 GLU 128 HG3 0.03 -0.02 0.05 -0.04 2.34 2.36 2w03A1 LEU 129 H 0.04 0.17 -0.20 -0.55 8.37 7.84 2w03A1 LEU 129 HA 0.03 0.05 0.37 -0.75 4.35 4.04 2w03A1 LEU 129 HB2 0.03 0.08 0.06 -0.04 1.64 1.77 2w03A1 LEU 129 HB3 0.05 0.16 0.08 -0.04 1.64 1.89 2w03A1 LEU 129 HG 0.05 -0.01 -0.28 -0.04 1.64 1.36 2w03A1 LEU 129 HD13 0.04 -0.03 -0.03 -0.04 0.93 0.88 2w03A1 LEU 129 HD23 0.03 0.01 -0.10 -0.04 0.89 0.79 2w03A1 TYR 130 H 0.17 0.36 -0.21 -0.55 8.29 8.05 2w03A1 TYR 130 HA -0.01 0.04 0.47 -0.75 4.56 4.31 2w03A1 TYR 130 HB2 -0.02 0.04 0.11 -0.04 3.06 3.15 2w03A1 TYR 130 HB3 -0.01 0.23 0.17 -0.04 2.98 3.34 2w03A1 TYR 130 HD2 -0.02 0.04 -0.06 -0.04 7.15 7.07 2w03A1 TYR 130 HE2 -0.03 -0.01 -0.05 -0.04 6.85 6.71 2w03A1 GLU 131 H 0.08 0.40 -0.10 -0.55 8.60 8.43 2w03A1 GLU 131 HA -0.27 -0.01 0.32 -0.75 4.29 3.57 2w03A1 GLU 131 HB2 0.01 0.09 0.11 -0.04 2.09 2.26 2w03A1 GLU 131 HB3 -0.01 -0.04 0.06 -0.04 1.99 1.96 2w03A1 GLU 131 HG2 0.17 -0.05 0.02 -0.04 2.34 2.44 2w03A1 GLU 131 HG3 0.14 0.22 0.10 -0.04 2.34 2.75 2w03A1 GLN 132 H -0.02 0.60 -0.25 -0.55 8.47 8.25 2w03A1 GLN 132 HA -0.04 -0.03 0.52 -0.75 4.36 4.05 2w03A1 GLN 132 HB2 0.00 0.14 0.17 -0.04 2.15 2.43 2w03A1 GLN 132 HB3 -0.01 -0.05 -0.01 -0.04 2.02 1.91 2w03A1 GLN 132 HG2 -0.03 -0.07 -0.02 -0.04 2.40 2.24 2w03A1 GLN 132 HG3 -0.01 0.09 -0.04 -0.04 2.39 2.40 2w03A1 GLN 132 HE21 0.01 0.04 -0.09 -0.04 6.97 6.89 2w03A1 GLN 132 HE22 0.00 -0.04 -0.09 -0.04 7.69 7.52 2w03A1 ILE 133 H -0.06 0.62 -0.06 -0.55 8.25 8.21 2w03A1 ILE 133 HA 0.02 0.09 0.48 -0.75 4.18 4.01 2w03A1 ILE 133 HB -0.09 0.09 0.23 -0.04 1.89 2.09 2w03A1 ILE 133 HG12 0.05 0.35 -0.02 -0.04 1.49 1.83 2w03A1 ILE 133 HG13 0.03 0.06 -0.04 -0.04 1.21 1.22 2w03A1 ILE 133 HG23 0.03 -0.01 -0.11 -0.04 0.93 0.80 2w03A1 ILE 133 HD13 0.03 -0.04 -0.00 -0.04 0.88 0.83 2w03A1 LEU 134 H -0.21 0.44 -0.05 -0.55 8.37 8.01 2w03A1 LEU 134 HA 0.10 0.02 0.49 -0.75 4.35 4.21 2w03A1 LEU 134 HB2 -0.14 0.11 0.07 -0.04 1.64 1.63 2w03A1 LEU 134 HB3 -0.02 -0.06 0.09 -0.04 1.64 1.60 2w03A1 LEU 134 HG -0.52 0.20 0.10 -0.04 1.64 1.37 2w03A1 LEU 134 HD13 -0.29 -0.02 -0.00 -0.04 0.93 0.57 2w03A1 LEU 134 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.81 2w03A1 GLN 135 H -0.06 0.39 -0.40 -0.55 8.47 7.86 2w03A1 GLN 135 HA -0.02 0.01 0.42 -0.75 4.36 4.02 2w03A1 GLN 135 HB2 -0.04 0.17 0.26 -0.04 2.15 2.50 2w03A1 GLN 135 HB3 -0.04 -0.07 -0.06 -0.04 2.02 1.81 2w03A1 GLN 135 HG2 -0.02 -0.06 0.02 -0.04 2.40 2.30 2w03A1 GLN 135 HG3 -0.04 0.16 0.05 -0.04 2.39 2.53 2w03A1 GLN 135 HE21 -0.01 -0.03 -0.07 -0.04 6.97 6.82 2w03A1 GLN 135 HE22 -0.01 -0.01 -0.07 -0.04 7.69 7.56 2w03A1 SER 136 H -0.01 0.74 0.02 -0.55 8.46 8.66 2w03A1 SER 136 HA -0.02 0.01 0.21 -0.75 4.49 3.94 2w03A1 SER 136 HB2 -0.02 0.08 0.09 -0.04 3.95 4.06 2w03A1 SER 136 HB3 0.03 0.26 0.17 -0.04 3.93 4.35 2w03A1 GLN 137 H 0.03 0.43 -0.35 -0.55 8.47 8.04 2w03A1 GLN 137 HA -0.01 0.07 0.42 -0.75 4.36 4.08 2w03A1 GLN 137 HB2 0.10 0.10 0.10 -0.04 2.15 2.41 2w03A1 GLN 137 HB3 0.06 0.04 0.16 -0.04 2.02 2.24 2w03A1 GLN 137 HG2 -0.29 0.01 -0.11 -0.04 2.40 1.96 2w03A1 GLN 137 HG3 -0.88 -0.03 -0.04 -0.04 2.39 1.40 2w03A1 GLN 137 HE21 -0.12 -0.04 -0.10 -0.04 6.97 6.66 2w03A1 GLN 137 HE22 -0.19 -0.06 -0.12 -0.04 7.69 7.28 2w03A1 ARG 138 H -0.00 0.46 -0.20 -0.55 8.46 8.16 2w03A1 ARG 138 HA -0.02 -0.03 0.31 -0.75 4.34 3.84 2w03A1 ARG 138 HB2 0.00 0.07 0.11 -0.04 1.90 2.05 2w03A1 ARG 138 HB3 0.00 -0.09 0.08 -0.04 1.80 1.75 2w03A1 ARG 138 HG2 0.00 0.69 0.26 -0.04 1.67 2.58 2w03A1 ARG 138 HG3 -0.00 -0.09 0.01 -0.04 1.67 1.54 2w03A1 ARG 138 HD2 0.00 -0.04 0.04 -0.04 3.22 3.18 2w03A1 ARG 138 HD3 0.01 -0.04 0.02 -0.04 3.22 3.16 2w03A1 LEU 139 H 0.01 0.60 -0.19 -0.55 8.37 8.24 2w03A1 LEU 139 HA 0.07 -0.03 0.40 -0.75 4.35 4.03 2w03A1 LEU 139 HB2 0.02 0.02 0.07 -0.04 1.64 1.70 2w03A1 LEU 139 HB3 0.02 0.10 0.06 -0.04 1.64 1.78 2w03A1 LEU 139 HG 0.10 -0.01 -0.15 -0.04 1.64 1.55 2w03A1 LEU 139 HD13 0.22 -0.03 -0.03 -0.04 0.93 1.04 2w03A1 LEU 139 HD23 0.04 0.01 -0.02 -0.04 0.89 0.87 2w03A1 VAL 140 H 0.00 0.47 -0.24 -0.55 8.24 7.93 2w03A1 VAL 140 HA -0.06 0.04 0.25 -0.75 4.13 3.61 2w03A1 VAL 140 HB 0.02 0.03 0.20 -0.04 2.12 2.33 2w03A1 VAL 140 HG13 0.08 0.04 0.04 -0.04 0.97 1.09 2w03A1 VAL 140 HG23 0.05 0.20 0.14 -0.04 0.95 1.29 2w03A1 SER 141 H -0.03 0.49 -0.18 -0.55 8.46 8.19 2w03A1 SER 141 HA -0.05 -0.02 0.33 -0.75 4.49 4.00 2w03A1 SER 141 HB2 -0.05 -0.01 0.13 -0.04 3.95 3.98 2w03A1 SER 141 HB3 -0.02 0.16 0.21 -0.04 3.93 4.24 2w03A1 ALA 142 H 0.03 0.37 0.04 -0.55 8.40 8.30 2w03A1 ALA 142 HA 0.09 -0.08 0.37 -0.75 4.34 3.96 2w03A1 ALA 142 HB3 0.25 0.02 0.13 -0.04 1.41 1.77 2w03A1 ILE 143 H -0.06 0.65 -0.31 -0.55 8.25 7.98 2w03A1 ILE 143 HA -0.71 -0.00 0.39 -0.75 4.18 3.10 2w03A1 ILE 143 HB -0.21 0.14 0.20 -0.04 1.89 1.99 2w03A1 ILE 143 HG12 -0.33 -0.08 -0.10 -0.04 1.49 0.94 2w03A1 ILE 143 HG13 -0.04 0.13 -0.14 -0.04 1.21 1.12 2w03A1 ILE 143 HG23 -0.18 0.01 -0.11 -0.04 0.93 0.61 2w03A1 ILE 143 HD13 -0.01 -0.01 -0.12 -0.04 0.88 0.70 2w03A1 VAL 144 H -0.26 0.72 0.22 -0.55 8.24 8.37 2w03A1 VAL 144 HA -0.52 -0.04 0.49 -0.75 4.13 3.30 2w03A1 VAL 144 HB -0.13 0.20 0.29 -0.04 2.12 2.44 2w03A1 VAL 144 HG13 -0.10 -0.02 -0.08 -0.04 0.97 0.73 2w03A1 VAL 144 HG23 -0.12 -0.01 0.04 -0.04 0.95 0.82 2w03A1 SER 145 H -0.12 0.83 -0.10 -0.55 8.46 8.52 2w03A1 SER 145 HA -0.09 -0.07 0.35 -0.75 4.49 3.93 2w03A1 SER 145 HB2 -0.04 -0.01 -0.10 -0.04 3.95 3.76 2w03A1 SER 145 HB3 0.01 0.15 0.03 -0.04 3.93 4.08 2w03A1 HIS 146 H -0.07 0.66 -0.11 -0.55 8.41 8.35 2w03A1 HIS 146 HA -0.05 -0.03 0.67 -0.75 4.63 4.46 2w03A1 HIS 146 HB2 0.14 -0.06 0.17 -0.04 3.26 3.48 2w03A1 HIS 146 HB3 -0.43 0.18 0.24 -0.04 3.20 3.15 2w03A1 HIS 146 HD2 -0.15 0.02 -0.30 -0.04 6.97 6.49 2w03A1 HIS 146 HE1 0.14 -0.04 0.03 -0.04 7.75 7.84 2w03A1 ASN 147 H -0.36 0.53 -0.00 -0.55 8.53 8.16 2w03A1 ASN 147 HA -0.17 0.16 0.91 -0.75 4.76 4.91 2w03A1 ASN 147 HB2 -1.24 -0.00 0.11 -0.04 2.88 1.71 2w03A1 ASN 147 HB3 -0.51 -0.11 0.19 -0.04 2.79 2.32 2w03A1 ASN 147 HD21 -0.57 0.09 0.12 -0.04 7.03 6.63 2w03A1 ASN 147 HD22 -0.78 0.62 0.18 -0.04 7.74 7.71 2w03A1 GLY 148 H -0.21 0.33 -0.25 -0.55 8.43 7.75 2w03A1 GLY 148 HA2 -0.20 -0.03 0.15 -0.51 4.01 3.42 2w03A1 GLY 148 HA3 -0.15 0.02 0.32 -0.51 4.01 3.69 2w03A1 ARG 149 H -0.12 0.16 -0.79 -0.55 8.46 7.15 2w03A1 ARG 149 HA -0.05 0.17 0.85 -0.75 4.34 4.55 2w03A1 ARG 149 HB2 -0.09 0.06 -0.03 -0.04 1.90 1.80 2w03A1 ARG 149 HB3 -0.05 -0.04 0.08 -0.04 1.80 1.74 2w03A1 ARG 149 HG2 -0.05 -0.00 0.02 -0.04 1.67 1.60 2w03A1 ARG 149 HG3 -0.06 0.01 -0.15 -0.04 1.67 1.43 2w03A1 ARG 149 HD2 -0.06 0.02 -0.00 -0.04 3.22 3.14 2w03A1 ARG 149 HD3 -0.04 -0.04 0.01 -0.04 3.22 3.11 2w03A1 GLN 150 H -0.07 0.47 0.07 -0.55 8.47 8.39 2w03A1 GLN 150 HA -0.00 0.04 0.61 -0.75 4.36 4.27 2w03A1 GLN 150 HB2 -0.02 0.30 0.20 -0.04 2.15 2.59 2w03A1 GLN 150 HB3 0.06 0.05 -0.03 -0.04 2.02 2.06 2w03A1 GLN 150 HG2 0.00 -0.02 0.01 -0.04 2.40 2.35 2w03A1 GLN 150 HG3 0.06 0.05 0.05 -0.04 2.39 2.52 2w03A1 GLN 150 HE21 0.06 -0.05 0.00 -0.04 6.97 6.94 2w03A1 GLN 150 HE22 0.09 0.06 -0.01 -0.04 7.69 7.80 2w03A1 ARG 151 H 0.03 0.10 0.15 -0.55 8.46 8.18 2w03A1 ARG 151 HA 0.03 0.08 0.54 -0.75 4.34 4.23 2w03A1 ARG 151 HB2 0.03 0.05 0.18 -0.04 1.90 2.13 2w03A1 ARG 151 HB3 0.06 -0.09 0.08 -0.04 1.80 1.80 2w03A1 ARG 151 HG2 0.04 -0.07 0.02 -0.04 1.67 1.62 2w03A1 ARG 151 HG3 0.02 0.05 0.08 -0.04 1.67 1.78 2w03A1 ARG 151 HD2 0.02 0.03 0.01 -0.04 3.22 3.24 2w03A1 ARG 151 HD3 0.03 0.01 0.03 -0.04 3.22 3.24 2w03A1 ALA 152 H 0.04 0.14 0.18 -0.55 8.40 8.22 2w03A1 ALA 152 HA 0.09 0.11 0.22 -0.75 4.34 4.00 2w03A1 ALA 152 HB3 0.06 0.00 0.11 -0.04 1.41 1.54 2w03A1 ASP 153 H 0.09 0.01 -0.45 -0.55 8.40 7.50 2w03A1 ASP 153 HA 0.09 0.21 0.74 -0.75 4.63 4.92 2w03A1 ASP 153 HB2 0.13 0.07 0.04 -0.04 2.71 2.91 2w03A1 ASP 153 HB3 0.10 -0.03 -0.08 -0.04 2.70 2.64 2w03A1 ALA 154 H 0.10 0.50 -0.17 -0.55 8.40 8.28 2w03A1 ALA 154 HA 0.09 -0.01 0.33 -0.75 4.34 4.00 2w03A1 ALA 154 HB3 0.09 0.00 0.07 -0.04 1.41 1.54 2w03A1 PRO 155 HA -0.06 0.08 0.14 -0.51 4.44 4.08 2w03A1 PRO 155 HB2 -0.13 0.04 -0.07 -0.04 2.28 2.09 2w03A1 PRO 155 HB3 -0.30 0.02 0.06 -0.04 2.02 1.76 2w03A1 PRO 155 HG2 0.08 0.07 0.07 -0.04 2.03 2.21 2w03A1 PRO 155 HG3 0.01 0.07 0.08 -0.04 2.03 2.15 2w03A1 PRO 155 HD2 0.14 0.00 -0.31 -0.04 3.68 3.47 2w03A1 PRO 155 HD3 0.22 0.11 -0.00 -0.04 3.65 3.94 2w03A1 LEU 156 H 0.00 0.60 -0.38 -0.55 8.37 8.05 2w03A1 LEU 156 HA -0.16 0.02 0.13 -0.75 4.35 3.58 2w03A1 LEU 156 HB2 -0.07 0.06 -0.02 -0.04 1.64 1.56 2w03A1 LEU 156 HB3 -0.69 -0.04 -0.00 -0.04 1.64 0.87 2w03A1 LEU 156 HG -0.10 0.00 -0.03 -0.04 1.64 1.48 2w03A1 LEU 156 HD13 -0.32 -0.00 -0.14 -0.04 0.93 0.42 2w03A1 LEU 156 HD23 -0.24 0.02 -0.32 -0.04 0.89 0.31 2w03A1 GLN 157 H 0.10 0.64 -0.39 -0.55 8.47 8.28 2w03A1 GLN 157 HA 0.30 0.07 0.21 -0.75 4.36 4.18 2w03A1 GLN 157 HB2 0.14 0.06 0.08 -0.04 2.15 2.39 2w03A1 GLN 157 HB3 0.17 -0.07 0.09 -0.04 2.02 2.18 2w03A1 GLN 157 HG2 0.14 0.07 0.04 -0.04 2.40 2.61 2w03A1 GLN 157 HG3 0.12 -0.09 -0.02 -0.04 2.39 2.36 2w03A1 GLN 157 HE21 0.41 0.00 -0.13 -0.04 6.97 7.21 2w03A1 GLN 157 HE22 0.20 0.06 -0.29 -0.04 7.69 7.63 2w03A1 HIS 158 H 0.12 0.39 -0.41 -0.55 8.41 7.96 2w03A1 HIS 158 HA 0.10 0.18 0.83 -0.75 4.63 4.99 2w03A1 HIS 158 HB2 0.06 0.06 -0.49 -0.04 3.26 2.86 2w03A1 HIS 158 HB3 0.01 -0.09 -0.08 -0.04 3.20 3.00 2w03A1 HIS 158 HD2 0.01 -0.32 -0.09 -0.04 6.97 6.52 2w03A1 HIS 158 HE1 0.07 0.01 -0.02 -0.04 7.75 7.76 2w03A1 TYR 159 H -0.14 0.59 0.32 -0.55 8.29 8.51 2w03A1 TYR 159 HA -0.06 0.18 0.45 -0.75 4.56 4.39 2w03A1 TYR 159 HB2 -0.08 0.23 0.23 -0.04 3.06 3.41 2w03A1 TYR 159 HB3 -0.22 -0.17 0.23 -0.04 2.98 2.78 2w03A1 TYR 159 HD2 -0.40 0.03 -0.07 -0.04 7.15 6.67 2w03A1 TYR 159 HE2 -0.09 -0.00 -0.11 -0.04 6.85 6.61 2w03A1 LEU 160 H 0.01 0.12 -0.04 -0.55 8.37 7.91 2w03A1 LEU 160 HA -0.76 0.04 0.26 -0.75 4.35 3.13 2w03A1 LEU 160 HB2 -0.34 -0.04 0.06 -0.04 1.64 1.28 2w03A1 LEU 160 HB3 0.05 -0.01 0.06 -0.04 1.64 1.70 2w03A1 LEU 160 HG -0.03 0.06 -0.20 -0.04 1.64 1.44 2w03A1 LEU 160 HD13 -0.06 0.00 0.01 -0.04 0.93 0.84 2w03A1 LEU 160 HD23 0.29 0.01 -0.02 -0.04 0.89 1.13 2w03A1 GLN 161 H -0.02 0.16 -0.52 -0.55 8.47 7.54 2w03A1 GLN 161 HA -0.10 0.10 0.21 -0.75 4.36 3.81 2w03A1 GLN 161 HB2 0.02 0.22 0.02 -0.04 2.15 2.38 2w03A1 GLN 161 HB3 -0.02 -0.00 -0.07 -0.04 2.02 1.89 2w03A1 GLN 161 HG2 -0.04 0.04 -0.09 -0.04 2.40 2.27 2w03A1 GLN 161 HG3 -0.03 -0.16 -0.08 -0.04 2.39 2.08 2w03A1 GLN 161 HE21 -0.11 0.00 -0.07 -0.04 6.97 6.76 2w03A1 GLN 161 HE22 -0.22 -0.03 -0.07 -0.04 7.69 7.33 2w03A1 SER 162 H -0.19 0.41 -0.15 -0.55 8.46 7.98 2w03A1 SER 162 HA -0.25 0.04 0.57 -0.75 4.49 4.10 2w03A1 SER 162 HB2 -0.17 -0.12 -0.01 -0.04 3.95 3.61 2w03A1 SER 162 HB3 -0.12 0.27 0.06 -0.04 3.93 4.09 2w03A1 GLU 163 H -0.45 0.51 -0.04 -0.55 8.60 8.07 2w03A1 GLU 163 HA -0.24 -0.03 0.66 -0.75 4.29 3.93 2w03A1 GLU 163 HB2 -0.43 0.23 0.17 -0.04 2.09 2.01 2w03A1 GLU 163 HB3 -0.23 -0.17 0.13 -0.04 1.99 1.68 2w03A1 GLU 163 HG2 -0.86 0.09 0.03 -0.04 2.34 1.56 2w03A1 GLU 163 HG3 -0.47 -0.03 -0.01 -0.04 2.34 1.79 2w03A1 GLN 164 H -0.27 0.22 -0.60 -0.55 8.47 7.28 2w03A1 GLN 164 HA -0.24 0.11 0.76 -0.75 4.36 4.23 2w03A1 GLN 164 HB2 -0.11 0.01 0.03 -0.04 2.15 2.03 2w03A1 GLN 164 HB3 -0.08 0.13 -0.14 -0.04 2.02 1.89 2w03A1 GLN 164 HG2 -0.09 0.01 -0.12 -0.04 2.40 2.16 2w03A1 GLN 164 HG3 -0.16 0.48 0.05 -0.04 2.39 2.72 2w03A1 GLN 164 HE21 0.04 -0.00 -0.04 -0.04 6.97 6.93 2w03A1 GLN 164 HE22 0.01 0.09 -0.02 -0.04 7.69 7.72 2w03A1 GLY 165 H -0.53 0.25 -0.38 -0.55 8.43 7.22 2w03A1 GLY 165 HA2 -2.99 0.19 0.76 -0.51 4.01 1.46 2w03A1 GLY 165 HA3 -1.04 0.01 0.40 -0.51 4.01 2.87 2w03A1 LEU 166 H -0.56 0.19 -0.28 -0.55 8.37 7.18 2w03A1 LEU 166 HA -0.31 0.15 0.72 -0.75 4.35 4.16 2w03A1 LEU 166 HB2 -0.24 0.07 0.03 -0.04 1.64 1.46 2w03A1 LEU 166 HB3 -0.19 0.04 0.15 -0.04 1.64 1.60 2w03A1 LEU 166 HG -0.06 -0.17 0.01 -0.04 1.64 1.38 2w03A1 LEU 166 HD13 -0.10 0.01 -0.24 -0.04 0.93 0.56 2w03A1 LEU 166 HD23 -0.07 0.00 -0.06 -0.04 0.89 0.73 2w03A1 TRP 167 H -0.40 0.45 -0.17 -0.55 7.97 7.30 2w03A1 TRP 167 HA -0.35 0.05 -0.06 -0.75 4.62 3.51 2w03A1 TRP 167 HB2 -1.17 0.07 -0.03 -0.04 3.23 2.06 2w03A1 TRP 167 HB3 -0.92 -0.02 -0.02 -0.04 3.23 2.23 2w03A1 TRP 167 HD1 -0.00 0.03 -0.00 -0.04 7.22 7.20 2w03A1 TRP 167 HE1 -0.04 -0.06 0.10 -0.04 10.20 10.16 2w03A1 TRP 167 HE3 -0.29 -0.07 -0.15 -0.04 7.59 7.04 2w03A1 TRP 167 HZ2 -0.06 -0.05 0.06 -0.04 7.44 7.34 2w03A1 TRP 167 HZ3 -0.23 0.19 0.12 -0.04 7.13 7.17 2w03A1 TRP 167 HH2 -0.10 -0.01 0.08 -0.04 7.19 7.13 2w03A1 PHE 168 H 0.10 -0.04 -0.50 -0.55 8.34 7.34 2w03A1 PHE 168 HA 0.07 0.16 0.73 -0.75 4.62 4.82 2w03A1 PHE 168 HB2 0.07 0.03 -0.13 -0.04 3.15 3.09 2w03A1 PHE 168 HB3 0.06 0.01 -0.07 -0.04 3.06 3.02 2w03A1 PHE 168 HD2 0.09 -0.00 -0.03 -0.04 7.28 7.29 2w03A1 PHE 168 HE2 0.11 0.13 -0.16 -0.04 7.38 7.42 2w03A1 PHE 168 HZ 0.01 0.02 -0.13 -0.04 7.32 7.18 2w03A1 GLY 169 H 0.07 0.01 -0.20 -0.55 8.43 7.76 2w03A1 GLY 169 HA2 0.01 0.06 0.19 -0.51 4.01 3.76 2w03A1 GLY 169 HA3 0.04 0.00 0.21 -0.51 4.01 3.75 2w03A1 HIS 170 H 0.12 0.09 0.13 -0.55 8.41 8.20 2w03A1 HIS 170 HA 0.05 0.11 0.49 -0.75 4.63 4.52 2w03A1 HIS 170 HB2 -0.00 -0.01 0.09 -0.04 3.26 3.30 2w03A1 HIS 170 HB3 0.16 -0.02 0.04 -0.04 3.20 3.33 2w03A1 HIS 170 HD2 0.08 -0.03 -0.01 -0.04 6.97 6.96 2w03A1 HIS 170 HE1 0.12 0.06 0.01 -0.04 7.75 7.90 2w03A1 PRO 171 HA 0.14 0.07 0.36 -0.51 4.44 4.50 2w03A1 PRO 171 HB2 0.12 0.00 0.01 -0.04 2.28 2.37 2w03A1 PRO 171 HB3 0.10 0.05 0.05 -0.04 2.02 2.18 2w03A1 PRO 171 HG2 0.01 0.04 0.08 -0.04 2.03 2.11 2w03A1 PRO 171 HG3 0.06 0.06 0.07 -0.04 2.03 2.18 2w03A1 PRO 171 HD2 -0.19 -0.02 0.23 -0.04 3.68 3.66 2w03A1 PRO 171 HD3 0.01 0.56 0.42 -0.04 3.65 4.60 2w03A1 SER 172 H 0.59 0.05 -0.36 -0.55 8.46 8.19 2w03A1 SER 172 HA 0.15 0.32 0.84 -0.75 4.49 5.05 2w03A1 SER 172 HB2 0.25 -0.05 0.14 -0.04 3.95 4.24 2w03A1 SER 172 HB3 0.11 -0.02 0.00 -0.04 3.93 3.97 2w03A1 HIS 173 H 0.16 0.43 -0.21 -0.55 8.41 8.25 2w03A1 HIS 173 HA -0.12 0.02 0.58 -0.75 4.63 4.36 2w03A1 HIS 173 HB2 -0.40 -0.02 -0.37 -0.04 3.26 2.42 2w03A1 HIS 173 HB3 0.01 0.08 0.01 -0.04 3.20 3.26 2w03A1 HIS 173 HD2 -0.33 0.01 -0.01 -0.04 6.97 6.59 2w03A1 HIS 173 HE1 -0.04 0.07 -0.13 -0.04 7.75 7.59 2w03A1 PRO 174 HA 0.10 0.13 0.37 -0.51 4.44 4.52 2w03A1 PRO 174 HB2 0.07 0.05 -0.05 -0.04 2.28 2.31 2w03A1 PRO 174 HB3 0.04 0.01 0.08 -0.04 2.02 2.11 2w03A1 PRO 174 HG2 0.06 0.05 0.00 -0.04 2.03 2.10 2w03A1 PRO 174 HG3 -0.03 0.02 0.02 -0.04 2.03 2.00 2w03A1 PRO 174 HD2 -0.49 0.11 0.09 -0.04 3.68 3.35 2w03A1 PRO 174 HD3 -0.11 0.06 0.07 -0.04 3.65 3.63 2w03A1 ALA 175 H 0.49 0.06 -0.29 -0.55 8.40 8.11 2w03A1 ALA 175 HA 0.04 0.25 0.88 -0.75 4.34 4.76 2w03A1 ALA 175 HB3 0.03 0.00 -0.09 -0.04 1.41 1.32 2w03A1 PRO 176 HA -0.37 -0.02 0.29 -0.51 4.44 3.82 2w03A1 PRO 176 HB2 0.02 0.08 -0.06 -0.04 2.28 2.28 2w03A1 PRO 176 HB3 0.05 -0.26 0.23 -0.04 2.02 1.99 2w03A1 PRO 176 HG2 0.06 -0.05 0.05 -0.04 2.03 2.04 2w03A1 PRO 176 HG3 0.11 0.25 0.07 -0.04 2.03 2.42 2w03A1 PRO 176 HD2 0.06 0.19 -0.18 -0.04 3.68 3.71 2w03A1 PRO 176 HD3 0.10 0.46 -0.20 -0.04 3.65 3.97 2w03A1 LYS 177 H -0.03 0.12 -0.14 -0.55 8.42 7.81 2w03A1 LYS 177 HA -0.06 0.21 0.57 -0.75 4.32 4.29 2w03A1 LYS 177 HB2 -0.01 0.05 0.08 -0.04 1.87 1.95 2w03A1 LYS 177 HB3 -0.02 -0.03 0.08 -0.04 1.79 1.78 2w03A1 LYS 177 HG2 0.01 -0.04 -0.26 -0.04 1.46 1.13 2w03A1 LYS 177 HG3 0.00 0.08 -0.08 -0.04 1.46 1.43 2w03A1 LYS 177 HD2 -0.01 -0.04 -0.08 -0.04 1.69 1.52 2w03A1 LYS 177 HD3 -0.02 0.03 -0.19 -0.04 1.68 1.45 2w03A1 LYS 177 HE2 0.01 -0.15 -0.57 -0.04 2.99 2.25 2w03A1 LYS 177 HE3 -0.02 0.09 -0.29 -0.04 2.99 2.73 2w03A1 ALA 178 H -0.09 0.25 -0.32 -0.55 8.40 7.70 2w03A1 ALA 178 HA -0.11 -0.01 0.43 -0.75 4.34 3.89 2w03A1 ALA 178 HB3 -0.07 0.02 0.06 -0.04 1.41 1.38 2w03A1 ARG 179 H -0.27 0.12 0.05 -0.55 8.46 7.80 2w03A1 ARG 179 HA -0.33 0.29 0.90 -0.75 4.34 4.45 2w03A1 ARG 179 HB2 -0.80 -0.03 0.14 -0.04 1.90 1.16 2w03A1 ARG 179 HB3 -1.35 -0.03 0.01 -0.04 1.80 0.40 2w03A1 ARG 179 HG2 -0.28 -0.02 -0.13 -0.04 1.67 1.20 2w03A1 ARG 179 HG3 -0.24 0.07 -0.75 -0.04 1.67 0.71 2w03A1 ARG 179 HD2 -0.19 0.06 -0.01 -0.04 3.22 3.04 2w03A1 ARG 179 HD3 -0.20 -0.04 -0.06 -0.04 3.22 2.88 2w03A1 LEU 180 H -0.18 0.29 -0.04 -0.55 8.37 7.89 2w03A1 LEU 180 HA -0.16 0.07 0.41 -0.75 4.35 3.92 2w03A1 LEU 180 HB2 -0.07 -0.03 0.08 -0.04 1.64 1.59 2w03A1 LEU 180 HB3 -0.04 0.00 0.22 -0.04 1.64 1.79 2w03A1 LEU 180 HG -0.01 -0.02 -0.00 -0.04 1.64 1.56 2w03A1 LEU 180 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.88 2w03A1 LEU 180 HD23 0.04 0.02 -0.18 -0.04 0.89 0.73 2w03A1 TRP 181 H -0.57 0.57 0.30 -0.55 7.97 7.72 2w03A1 TRP 181 HA 0.01 0.17 0.58 -0.75 4.62 4.62 2w03A1 TRP 181 HB2 -0.02 -0.02 0.06 -0.04 3.23 3.21 2w03A1 TRP 181 HB3 -0.06 -0.02 -0.02 -0.04 3.23 3.09 2w03A1 TRP 181 HD1 0.10 -0.00 -0.64 -0.04 7.22 6.63 2w03A1 TRP 181 HE1 0.28 0.28 -0.09 -0.04 10.20 10.63 2w03A1 TRP 181 HE3 -0.15 -0.05 -0.19 -0.04 7.59 7.16 2w03A1 TRP 181 HZ2 0.44 -0.07 -0.09 -0.04 7.44 7.68 2w03A1 TRP 181 HZ3 -0.10 0.01 -0.13 -0.04 7.13 6.86 2w03A1 TRP 181 HH2 0.18 0.14 -0.10 -0.04 7.19 7.37 2w03A1 PRO 182 HA 0.26 0.01 0.44 -0.51 4.44 4.64 2w03A1 PRO 182 HB2 0.29 -0.03 0.14 -0.04 2.28 2.65 2w03A1 PRO 182 HB3 0.55 0.03 0.09 -0.04 2.02 2.64 2w03A1 PRO 182 HG2 0.20 0.06 0.06 -0.04 2.03 2.31 2w03A1 PRO 182 HG3 0.21 0.06 0.07 -0.04 2.03 2.33 2w03A1 PRO 182 HD2 0.26 0.12 0.14 -0.04 3.68 4.16 2w03A1 PRO 182 HD3 0.22 0.19 0.13 -0.04 3.65 4.15 2w03A1 ALA 183 H 0.22 0.17 0.28 -0.55 8.40 8.51 2w03A1 ALA 183 HA 0.27 0.21 0.44 -0.75 4.34 4.50 2w03A1 ALA 183 HB3 0.13 0.00 0.11 -0.04 1.41 1.61 2w03A1 HIS 184 H 0.39 -0.01 -0.55 -0.55 8.41 7.71 2w03A1 HIS 184 HA 0.09 0.08 0.39 -0.75 4.63 4.44 2w03A1 HIS 184 HB2 0.07 0.02 0.09 -0.04 3.26 3.40 2w03A1 HIS 184 HB3 0.08 -0.05 0.04 -0.04 3.20 3.23 2w03A1 HIS 184 HD2 0.06 -0.00 -0.05 -0.04 6.97 6.93 2w03A1 HIS 184 HE1 0.06 0.01 -0.03 -0.04 7.75 7.74 2w03A1 LEU 185 H 0.06 0.73 -0.33 -0.55 8.37 8.27 2w03A1 LEU 185 HA -0.04 0.10 0.71 -0.75 4.35 4.37 2w03A1 LEU 185 HB2 -0.07 0.20 0.07 -0.04 1.64 1.80 2w03A1 LEU 185 HB3 0.15 -0.05 0.09 -0.04 1.64 1.79 2w03A1 LEU 185 HG -0.21 -0.05 0.01 -0.04 1.64 1.35 2w03A1 LEU 185 HD13 0.09 0.01 -0.00 -0.04 0.93 0.98 2w03A1 LEU 185 HD23 -0.60 -0.01 -0.14 -0.04 0.89 0.10 2w03A1 GLY 186 H 0.15 0.35 -0.36 -0.55 8.43 8.03 2w03A1 GLY 186 HA2 0.10 0.04 0.30 -0.51 4.01 3.93 2w03A1 GLY 186 HA3 0.02 -0.03 0.46 -0.51 4.01 3.95 2w03A1 GLN 187 H 0.03 -0.22 0.24 -0.55 8.47 7.97 2w03A1 GLN 187 HA 0.69 0.21 0.42 -0.75 4.36 4.92 2w03A1 GLN 187 HB2 0.10 -0.07 -0.04 -0.04 2.15 2.10 2w03A1 GLN 187 HB3 0.13 0.03 -0.05 -0.04 2.02 2.08 2w03A1 GLN 187 HG2 0.25 0.25 0.05 -0.04 2.40 2.91 2w03A1 GLN 187 HG3 0.05 -0.06 -0.02 -0.04 2.39 2.32 2w03A1 GLN 187 HE21 -0.13 0.09 0.03 -0.04 6.97 6.91 2w03A1 GLN 187 HE22 0.06 -0.05 -0.01 -0.04 7.69 7.64 2w03A1 GLU 188 H -0.12 -0.03 0.22 -0.55 8.60 8.12 2w03A1 GLU 188 HA -0.29 0.15 0.33 -0.75 4.29 3.74 2w03A1 GLU 188 HB2 -0.36 -0.03 0.14 -0.04 2.09 1.80 2w03A1 GLU 188 HB3 -0.80 0.11 0.12 -0.04 1.99 1.38 2w03A1 GLU 188 HG2 -1.01 0.06 0.00 -0.04 2.34 1.35 2w03A1 GLU 188 HG3 -0.30 -0.08 0.05 -0.04 2.34 1.97 2w03A1 GLN 189 H -0.36 -0.00 -0.33 -0.55 8.47 7.23 2w03A1 GLN 189 HA -0.27 0.25 0.62 -0.75 4.36 4.21 2w03A1 GLN 189 HB2 -0.55 0.08 0.12 -0.04 2.15 1.76 2w03A1 GLN 189 HB3 -0.45 -0.08 0.01 -0.04 2.02 1.46 2w03A1 GLN 189 HG2 -2.67 0.07 -0.34 -0.04 2.40 -0.58 2w03A1 GLN 189 HG3 -1.36 0.01 -0.05 -0.04 2.39 0.95 2w03A1 GLN 189 HE21 -0.15 -0.05 -0.34 -0.04 6.97 6.40 2w03A1 GLN 189 HE22 -0.39 -0.03 -0.08 -0.04 7.69 7.15 2w03A1 TRP 190 H 0.01 0.17 -0.31 -0.55 7.97 7.29 2w03A1 TRP 190 HA 0.04 0.21 0.70 -0.75 4.62 4.82 2w03A1 TRP 190 HB2 0.43 0.06 -0.09 -0.04 3.23 3.59 2w03A1 TRP 190 HB3 0.04 0.01 0.08 -0.04 3.23 3.31 2w03A1 TRP 190 HD1 -0.03 0.04 -0.26 -0.04 7.22 6.94 2w03A1 TRP 190 HE1 -0.31 0.47 0.01 -0.04 10.20 10.32 2w03A1 TRP 190 HE3 0.08 0.10 -0.05 -0.04 7.59 7.67 2w03A1 TRP 190 HZ2 -0.11 0.01 -0.06 -0.04 7.44 7.24 2w03A1 TRP 190 HZ3 0.08 0.02 -0.04 -0.04 7.13 7.15 2w03A1 TRP 190 HH2 -0.01 -0.02 -0.05 -0.04 7.19 7.07 2w03A1 ALA 191 H 0.19 0.10 -0.26 -0.55 8.40 7.89 2w03A1 ALA 191 HA 0.22 0.25 0.78 -0.75 4.34 4.83 2w03A1 ALA 191 HB3 0.30 0.03 0.03 -0.04 1.41 1.73 2w03A1 PRO 192 HA -0.01 0.20 0.48 -0.51 4.44 4.61 2w03A1 PRO 192 HB2 -0.08 0.01 -0.07 -0.04 2.28 2.09 2w03A1 PRO 192 HB3 -0.08 0.18 -0.13 -0.04 2.02 1.95 2w03A1 PRO 192 HG2 -0.03 -0.02 0.02 -0.04 2.03 1.96 2w03A1 PRO 192 HG3 -0.06 0.27 -0.31 -0.04 2.03 1.89 2w03A1 PRO 192 HD2 0.08 0.06 0.25 -0.04 3.68 4.04 2w03A1 PRO 192 HD3 0.02 0.25 0.02 -0.04 3.65 3.91 2w03A1 GLU 193 H 0.03 0.13 -0.22 -0.55 8.60 8.00 2w03A1 GLU 193 HA 0.04 0.24 0.11 -0.75 4.29 3.93 2w03A1 GLU 193 HB2 0.12 0.03 -0.01 -0.04 2.09 2.19 2w03A1 GLU 193 HB3 0.02 -0.01 -0.12 -0.04 1.99 1.84 2w03A1 GLU 193 HG2 0.06 -0.06 -0.10 -0.04 2.34 2.19 2w03A1 GLU 193 HG3 -0.00 0.04 -0.10 -0.04 2.34 2.24 2w03A1 PHE 194 H 0.14 0.23 -0.62 -0.55 8.34 7.54 2w03A1 PHE 194 HA -0.37 0.19 0.85 -0.75 4.62 4.54 2w03A1 PHE 194 HB2 -0.09 0.07 0.15 -0.04 3.15 3.24 2w03A1 PHE 194 HB3 -0.18 0.00 0.22 -0.04 3.06 3.06 2w03A1 PHE 194 HD2 -0.36 -0.01 0.01 -0.04 7.28 6.87 2w03A1 PHE 194 HE2 0.01 -0.01 -0.05 -0.04 7.38 7.29 2w03A1 PHE 194 HZ -0.03 -0.09 -0.24 -0.04 7.32 6.92 2w03A1 GLN 195 H 0.04 0.54 -0.04 -0.55 8.47 8.46 2w03A1 GLN 195 HA 0.04 0.05 0.34 -0.75 4.36 4.04 2w03A1 GLN 195 HB2 0.08 0.15 0.01 -0.04 2.15 2.35 2w03A1 GLN 195 HB3 0.07 -0.08 0.20 -0.04 2.02 2.16 2w03A1 GLN 195 HG2 0.09 -0.08 -0.03 -0.04 2.40 2.33 2w03A1 GLN 195 HG3 0.06 -0.03 0.01 -0.04 2.39 2.38 2w03A1 GLN 195 HE21 0.32 0.09 -0.02 -0.04 6.97 7.32 2w03A1 GLN 195 HE22 0.10 -0.07 -0.03 -0.04 7.69 7.64 2w03A1 ALA 196 H 0.08 0.23 -0.24 -0.55 8.40 7.92 2w03A1 ALA 196 HA 0.03 -0.03 0.37 -0.75 4.34 3.95 2w03A1 ALA 196 HB3 0.06 0.01 -0.33 -0.04 1.41 1.11 2w03A1 ARG 197 H 0.05 0.27 0.30 -0.55 8.46 8.53 2w03A1 ARG 197 HA 0.21 0.24 0.80 -0.75 4.34 4.84 2w03A1 ARG 197 HB2 0.07 -0.09 -0.04 -0.04 1.90 1.79 2w03A1 ARG 197 HB3 0.11 -0.06 -0.01 -0.04 1.80 1.81 2w03A1 ARG 197 HG2 0.09 0.08 -0.19 -0.04 1.67 1.61 2w03A1 ARG 197 HG3 0.06 0.18 -0.20 -0.04 1.67 1.68 2w03A1 ARG 197 HD2 0.06 -0.01 -0.04 -0.04 3.22 3.18 2w03A1 ARG 197 HD3 0.05 -0.06 -0.04 -0.04 3.22 3.12 2w03A1 ALA 198 H 0.27 0.54 0.25 -0.55 8.40 8.91 2w03A1 ALA 198 HA 0.10 0.01 0.56 -0.75 4.34 4.25 2w03A1 ALA 198 HB3 0.38 0.06 -0.07 -0.04 1.41 1.74 2w03A1 ALA 199 H 0.01 0.13 0.10 -0.55 8.40 8.09 2w03A1 ALA 199 HA -0.09 0.28 0.65 -0.75 4.34 4.42 2w03A1 ALA 199 HB3 -0.07 0.07 -0.18 -0.04 1.41 1.19 2w03A1 LEU 200 H -0.25 0.59 -0.00 -0.55 8.37 8.16 2w03A1 LEU 200 HA -0.48 0.04 0.28 -0.75 4.35 3.44 2w03A1 LEU 200 HB2 -0.29 -0.13 0.07 -0.04 1.64 1.25 2w03A1 LEU 200 HB3 -0.35 0.10 0.00 -0.04 1.64 1.35 2w03A1 LEU 200 HG -0.55 0.05 -0.02 -0.04 1.64 1.08 2w03A1 LEU 200 HD13 -0.53 0.00 -0.12 -0.04 0.93 0.24 2w03A1 LEU 200 HD23 -2.08 0.00 -0.13 -0.04 0.89 -1.36 2w03A1 HIS 201 H -0.11 0.30 0.25 -0.55 8.41 8.30 2w03A1 HIS 201 HA -0.14 0.05 0.76 -0.75 4.63 4.56 2w03A1 HIS 201 HB2 -0.08 -0.10 0.06 -0.04 3.26 3.10 2w03A1 HIS 201 HB3 -0.03 -0.06 -0.09 -0.04 3.20 2.97 2w03A1 HIS 201 HD2 -0.52 0.03 -0.27 -0.04 6.97 6.16 2w03A1 HIS 201 HE1 -0.08 -0.09 -0.13 -0.04 7.75 7.41 2w03A1 GLN 202 H -0.55 0.46 0.18 -0.55 8.47 8.01 2w03A1 GLN 202 HA 0.01 0.28 1.10 -0.75 4.36 4.99 2w03A1 GLN 202 HB2 -0.19 -0.14 -0.07 -0.04 2.15 1.71 2w03A1 GLN 202 HB3 -0.09 0.02 -0.03 -0.04 2.02 1.88 2w03A1 GLN 202 HG2 -0.05 0.19 -0.19 -0.04 2.40 2.30 2w03A1 GLN 202 HG3 -0.11 -0.04 -0.46 -0.04 2.39 1.74 2w03A1 GLN 202 HE21 -0.07 -0.05 -0.00 -0.04 6.97 6.81 2w03A1 GLN 202 HE22 -0.07 0.11 -0.04 -0.04 7.69 7.65 2w03A1 PHE 203 H 0.07 0.61 0.26 -0.55 8.34 8.72 2w03A1 PHE 203 HA -0.01 0.11 0.80 -0.75 4.62 4.77 2w03A1 PHE 203 HB2 -0.07 -0.05 -0.13 -0.04 3.15 2.86 2w03A1 PHE 203 HB3 -0.09 -0.00 -0.14 -0.04 3.06 2.79 2w03A1 PHE 203 HD2 0.06 0.01 -0.36 -0.04 7.28 6.94 2w03A1 PHE 203 HE2 0.10 -0.05 -0.18 -0.04 7.38 7.20 2w03A1 PHE 203 HZ 0.13 0.03 -0.12 -0.04 7.32 7.32 2w03A1 GLU 204 H 0.07 0.51 0.26 -0.55 8.60 8.90 2w03A1 GLU 204 HA 0.00 0.28 0.95 -0.75 4.29 4.77 2w03A1 GLU 204 HB2 -0.02 0.03 -0.01 -0.04 2.09 2.06 2w03A1 GLU 204 HB3 0.00 -0.09 0.19 -0.04 1.99 2.05 2w03A1 GLU 204 HG2 -0.01 -0.03 -0.08 -0.04 2.34 2.18 2w03A1 GLU 204 HG3 0.10 0.06 -0.18 -0.04 2.34 2.28 2w03A1 VAL 205 H -0.07 0.75 0.36 -0.55 8.24 8.73 2w03A1 VAL 205 HA -0.31 0.30 1.09 -0.75 4.13 4.46 2w03A1 VAL 205 HB -1.62 0.04 -0.04 -0.04 2.12 0.45 2w03A1 VAL 205 HG13 -0.76 -0.01 -0.34 -0.04 0.97 -0.18 2w03A1 VAL 205 HG23 -0.32 -0.00 -0.22 -0.04 0.95 0.37 2w03A1 PRO 206 HA -0.63 0.21 0.87 -0.51 4.44 4.38 2w03A1 PRO 206 HB2 -0.12 -0.11 0.10 -0.04 2.28 2.11 2w03A1 PRO 206 HB3 -0.51 0.13 0.16 -0.04 2.02 1.76 2w03A1 PRO 206 HG2 0.43 -0.16 0.16 -0.04 2.03 2.42 2w03A1 PRO 206 HG3 0.16 0.08 0.14 -0.04 2.03 2.37 2w03A1 PRO 206 HD2 -0.28 -0.01 0.21 -0.04 3.68 3.56 2w03A1 PRO 206 HD3 -0.10 0.52 0.30 -0.04 3.65 4.34 2w03A1 VAL 207 H -0.08 0.68 0.27 -0.55 8.24 8.56 2w03A1 VAL 207 HA 0.09 0.01 0.28 -0.75 4.13 3.76 2w03A1 VAL 207 HB 0.03 -0.03 0.06 -0.04 2.12 2.14 2w03A1 VAL 207 HG13 0.03 0.00 -0.34 -0.04 0.97 0.61 2w03A1 VAL 207 HG23 0.01 0.04 -0.05 -0.04 0.95 0.91 2w03A1 ASP 208 H 0.03 0.10 -0.38 -0.55 8.40 7.60 2w03A1 ASP 208 HA -0.02 0.18 0.74 -0.75 4.63 4.77 2w03A1 ASP 208 HB2 -0.04 0.01 0.14 -0.04 2.71 2.78 2w03A1 ASP 208 HB3 -0.02 -0.01 0.10 -0.04 2.70 2.73 2w03A1 GLY 209 H 0.22 0.40 -0.12 -0.55 8.43 8.38 2w03A1 GLY 209 HA2 -0.36 0.24 0.76 -0.51 4.01 4.14 2w03A1 GLY 209 HA3 -0.93 -0.06 0.26 -0.51 4.01 2.77 2w03A1 LEU 210 H 0.10 0.11 -0.24 -0.55 8.37 7.80 2w03A1 LEU 210 HA 0.24 0.12 0.43 -0.75 4.35 4.38 2w03A1 LEU 210 HB2 0.04 0.09 0.04 -0.04 1.64 1.77 2w03A1 LEU 210 HB3 0.07 -0.03 -0.10 -0.04 1.64 1.54 2w03A1 LEU 210 HG 0.19 -0.04 -0.09 -0.04 1.64 1.66 2w03A1 LEU 210 HD13 0.05 -0.00 -0.08 -0.04 0.93 0.86 2w03A1 LEU 210 HD23 0.17 -0.01 -0.21 -0.04 0.89 0.80 2w03A1 HIS 211 H 0.19 0.76 0.35 -0.55 8.41 9.17 2w03A1 HIS 211 HA -0.01 0.11 0.68 -0.75 4.63 4.66 2w03A1 HIS 211 HB2 -0.01 -0.06 0.13 -0.04 3.26 3.27 2w03A1 HIS 211 HB3 0.01 -0.03 -0.04 -0.04 3.20 3.10 2w03A1 HIS 211 HD2 -0.01 -0.06 -0.06 -0.04 6.97 6.80 2w03A1 HIS 211 HE1 -0.25 0.04 -0.11 -0.04 7.75 7.39 2w03A1 ILE 212 H 0.03 0.22 0.06 -0.55 8.25 8.01 2w03A1 ILE 212 HA 0.05 0.40 1.10 -0.75 4.18 4.98 2w03A1 ILE 212 HB 0.03 -0.04 0.12 -0.04 1.89 1.96 2w03A1 ILE 212 HG12 0.04 0.04 -0.00 -0.04 1.49 1.54 2w03A1 ILE 212 HG13 0.04 -0.04 -0.25 -0.04 1.21 0.92 2w03A1 ILE 212 HG23 0.05 -0.04 -0.19 -0.04 0.93 0.71 2w03A1 ILE 212 HD13 0.03 -0.03 -0.07 -0.04 0.88 0.78 2w03A1 GLY 213 H 0.07 0.62 0.31 -0.55 8.43 8.88 2w03A1 GLY 213 HA2 0.06 0.13 0.85 -0.51 4.01 4.54 2w03A1 GLY 213 HA3 0.07 0.04 0.38 -0.51 4.01 3.99 2w03A1 ALA 214 H 0.06 0.24 0.18 -0.55 8.40 8.34 2w03A1 ALA 214 HA 0.06 0.34 1.11 -0.75 4.34 5.10 2w03A1 ALA 214 HB3 0.05 -0.04 -0.06 -0.04 1.41 1.32 2w03A1 ASN 215 H 0.06 0.66 0.30 -0.55 8.53 9.00 2w03A1 ASN 215 HA 0.06 0.09 0.75 -0.75 4.76 4.90 2w03A1 ASN 215 HB2 0.09 0.03 0.13 -0.04 2.88 3.09 2w03A1 ASN 215 HB3 0.08 -0.01 -0.01 -0.04 2.79 2.80 2w03A1 ASN 215 HD21 0.08 0.08 0.02 -0.04 7.03 7.17 2w03A1 ASN 215 HD22 0.10 -0.07 -0.05 -0.04 7.74 7.68 2w03A1 GLY 216 H 0.05 0.18 0.07 -0.55 8.43 8.18 2w03A1 GLY 216 HA2 0.04 0.02 0.29 -0.51 4.01 3.85 2w03A1 GLY 216 HA3 0.05 0.12 0.55 -0.51 4.01 4.22 2w03A1 LEU 217 H 0.05 0.14 -0.34 -0.55 8.37 7.66 2w03A1 LEU 217 HA 0.05 0.13 0.72 -0.75 4.35 4.49 2w03A1 LEU 217 HB2 0.05 -0.02 -0.14 -0.04 1.64 1.49 2w03A1 LEU 217 HB3 0.03 -0.00 -0.23 -0.04 1.64 1.40 2w03A1 LEU 217 HG 0.10 0.10 -0.26 -0.04 1.64 1.54 2w03A1 LEU 217 HD13 0.03 -0.01 -0.23 -0.04 0.93 0.67 2w03A1 LEU 217 HD23 0.09 0.05 -0.00 -0.04 0.89 0.98 2w03A1 THR 218 H 0.03 0.14 0.07 -0.55 8.28 7.98 2w03A1 THR 218 HA 0.03 0.23 0.55 -0.75 4.39 4.45 2w03A1 THR 218 HB 0.03 -0.08 0.04 -0.04 4.32 4.27 2w03A1 THR 218 HG23 0.02 0.04 0.01 -0.04 1.22 1.26 2w03A1 PRO 219 HA 0.04 0.10 0.29 -0.51 4.44 4.37 2w03A1 PRO 219 HB2 0.03 0.01 0.06 -0.04 2.28 2.34 2w03A1 PRO 219 HB3 0.03 0.09 0.08 -0.04 2.02 2.18 2w03A1 PRO 219 HG2 0.02 0.07 0.10 -0.04 2.03 2.18 2w03A1 PRO 219 HG3 0.03 0.12 0.11 -0.04 2.03 2.24 2w03A1 PRO 219 HD2 0.03 0.06 0.21 -0.04 3.68 3.93 2w03A1 PRO 219 HD3 0.03 0.21 0.24 -0.04 3.65 4.08 2w03A1 GLN 220 H 0.03 0.10 -0.32 -0.55 8.47 7.74 2w03A1 GLN 220 HA 0.04 0.11 0.35 -0.75 4.36 4.10 2w03A1 GLN 220 HB2 0.03 0.04 0.06 -0.04 2.15 2.23 2w03A1 GLN 220 HB3 0.03 -0.04 0.02 -0.04 2.02 1.98 2w03A1 GLN 220 HG2 0.02 0.03 -0.04 -0.04 2.40 2.37 2w03A1 GLN 220 HG3 0.03 -0.01 -0.17 -0.04 2.39 2.20 2w03A1 GLN 220 HE21 0.03 0.06 0.00 -0.04 6.97 7.01 2w03A1 GLN 220 HE22 0.02 -0.01 -0.00 -0.04 7.69 7.66 2w03A1 GLN 221 H 0.03 0.12 -0.26 -0.55 8.47 7.81 2w03A1 GLN 221 HA 0.03 0.06 0.41 -0.75 4.36 4.11 2w03A1 GLN 221 HB2 0.03 -0.07 0.11 -0.04 2.15 2.17 2w03A1 GLN 221 HB3 0.03 0.06 -0.11 -0.04 2.02 1.96 2w03A1 GLN 221 HG2 0.04 0.05 0.02 -0.04 2.40 2.47 2w03A1 GLN 221 HG3 0.03 -0.03 0.00 -0.04 2.39 2.35 2w03A1 GLN 221 HE21 0.03 0.05 0.02 -0.04 6.97 7.02 2w03A1 GLN 221 HE22 0.03 0.02 0.00 -0.04 7.69 7.70 2w03A1 VAL 222 H 0.04 0.47 -0.31 -0.55 8.24 7.89 2w03A1 VAL 222 HA -0.08 0.03 0.37 -0.75 4.13 3.70 2w03A1 VAL 222 HB 0.11 0.11 0.01 -0.04 2.12 2.31 2w03A1 VAL 222 HG13 0.28 -0.02 -0.19 -0.04 0.97 1.00 2w03A1 VAL 222 HG23 0.04 0.04 -0.15 -0.04 0.95 0.84 2w03A1 LEU 223 H 0.09 0.41 -0.11 -0.55 8.37 8.21 2w03A1 LEU 223 HA 0.21 0.03 0.32 -0.75 4.35 4.15 2w03A1 LEU 223 HB2 0.06 0.12 0.18 -0.04 1.64 1.96 2w03A1 LEU 223 HB3 0.06 0.01 0.01 -0.04 1.64 1.69 2w03A1 LEU 223 HG 0.06 0.04 0.01 -0.04 1.64 1.72 2w03A1 LEU 223 HD13 0.04 -0.03 -0.06 -0.04 0.93 0.84 2w03A1 LEU 223 HD23 0.02 -0.02 -0.11 -0.04 0.89 0.75 2w03A1 ASP 224 H 0.06 0.47 -0.12 -0.55 8.40 8.26 2w03A1 ASP 224 HA 0.05 -0.02 0.35 -0.75 4.63 4.26 2w03A1 ASP 224 HB2 0.04 0.14 0.15 -0.04 2.71 3.00 2w03A1 ASP 224 HB3 0.05 -0.04 -0.04 -0.04 2.70 2.63 2w03A1 GLY 225 H -0.02 0.47 -0.35 -0.55 8.43 7.97 2w03A1 GLY 225 HA2 0.16 -0.11 0.31 -0.51 4.01 3.86 2w03A1 GLY 225 HA3 -0.31 -0.02 0.24 -0.51 4.01 3.40 2w03A1 PHE 226 H 0.15 0.46 -0.21 -0.55 8.34 8.19 2w03A1 PHE 226 HA -0.05 -0.01 0.40 -0.75 4.62 4.20 2w03A1 PHE 226 HB2 -0.03 0.12 0.11 -0.04 3.15 3.31 2w03A1 PHE 226 HB3 -0.05 -0.10 -0.06 -0.04 3.06 2.81 2w03A1 PHE 226 HD2 -0.04 0.10 -0.17 -0.04 7.28 7.13 2w03A1 PHE 226 HE2 -0.03 -0.09 -0.31 -0.04 7.38 6.91 2w03A1 PHE 226 HZ -0.03 -0.02 -0.43 -0.04 7.32 6.80 2w03A1 ALA 227 H 0.12 0.74 0.03 -0.55 8.40 8.75 2w03A1 ALA 227 HA -0.01 -0.01 0.65 -0.75 4.34 4.21 2w03A1 ALA 227 HB3 0.02 0.05 -0.26 -0.04 1.41 1.18 2w03A1 ASP 228 H -0.01 0.11 0.05 -0.55 8.40 8.00 2w03A1 ASP 228 HA 0.02 0.03 0.55 -0.75 4.63 4.48 2w03A1 ASP 228 HB2 -0.00 0.05 0.12 -0.04 2.71 2.84 2w03A1 ASP 228 HB3 -0.02 0.03 0.15 -0.04 2.70 2.83 2w03A1 GLN 229 H 0.02 0.14 0.23 -0.55 8.47 8.32 2w03A1 GLN 229 HA 0.02 0.07 0.14 -0.75 4.36 3.83 2w03A1 GLN 229 HB2 0.03 -0.04 0.12 -0.04 2.15 2.21 2w03A1 GLN 229 HB3 0.02 0.01 0.05 -0.04 2.02 2.06 2w03A1 GLN 229 HG2 0.05 0.22 -0.14 -0.04 2.40 2.48 2w03A1 GLN 229 HG3 0.04 -0.06 0.01 -0.04 2.39 2.34 2w03A1 GLN 229 HE21 0.03 0.10 0.10 -0.04 6.97 7.16 2w03A1 GLN 229 HE22 0.06 0.28 -0.10 -0.04 7.69 7.88 2w03A1 GLN 230 H 0.00 0.01 -0.51 -0.55 8.47 7.43 2w03A1 GLN 230 HA 0.00 0.03 0.16 -0.75 4.36 3.81 2w03A1 GLN 230 HB2 -0.00 -0.05 0.03 -0.04 2.15 2.09 2w03A1 GLN 230 HB3 -0.01 0.01 0.04 -0.04 2.02 2.03 2w03A1 GLN 230 HG2 -0.01 0.06 -0.38 -0.04 2.40 2.03 2w03A1 GLN 230 HG3 -0.01 -0.00 -0.15 -0.04 2.39 2.19 2w03A1 GLN 230 HE21 -0.01 -0.02 -0.05 -0.04 6.97 6.84 2w03A1 GLN 230 HE22 -0.01 0.02 -0.11 -0.04 7.69 7.54 2w03A1 PRO 231 HA -0.02 0.01 0.11 -0.51 4.44 4.04 2w03A1 PRO 231 HB2 -0.03 0.03 -0.13 -0.04 2.28 2.10 2w03A1 PRO 231 HB3 -0.04 -0.02 0.04 -0.04 2.02 1.97 2w03A1 PRO 231 HG2 -0.03 0.07 -0.04 -0.04 2.03 1.98 2w03A1 PRO 231 HG3 -0.03 -0.01 0.00 -0.04 2.03 1.95 2w03A1 PRO 231 HD2 -0.01 0.41 -0.20 -0.04 3.68 3.84 2w03A1 PRO 231 HD3 -0.01 -0.06 0.03 -0.04 3.65 3.57 2w03A1 ALA 232 H -0.00 0.35 -0.92 -0.55 8.40 7.28 2w03A1 ALA 232 HA -0.02 0.01 0.75 -0.75 4.34 4.33 2w03A1 ALA 232 HB3 0.04 -0.01 -0.22 -0.04 1.41 1.18 2w03A1 SER 233 H -0.08 0.07 0.12 -0.55 8.46 8.03 2w03A1 SER 233 HA -0.03 0.09 0.62 -0.75 4.49 4.42 2w03A1 SER 233 HB2 -0.09 0.03 0.08 -0.04 3.95 3.93 2w03A1 SER 233 HB3 -0.10 -0.01 0.10 -0.04 3.93 3.88 2w03A1 PRO 234 HA 0.05 0.10 0.12 -0.51 4.44 4.21 2w03A1 PRO 234 HB2 0.04 0.01 0.02 -0.04 2.28 2.31 2w03A1 PRO 234 HB3 0.03 0.01 0.10 -0.04 2.02 2.13 2w03A1 PRO 234 HG2 0.01 0.02 0.08 -0.04 2.03 2.10 2w03A1 PRO 234 HG3 0.01 0.07 0.11 -0.04 2.03 2.18 2w03A1 PRO 234 HD2 0.00 0.09 0.13 -0.04 3.68 3.87 2w03A1 PRO 234 HD3 -0.01 0.10 0.23 -0.04 3.65 3.93 2w03A1 GLY 235 H 0.07 0.14 0.19 -0.55 8.43 8.27 2w03A1 GLY 235 HA2 0.05 -0.03 0.40 -0.51 4.01 3.91 2w03A1 GLY 235 HA3 0.10 0.11 0.59 -0.51 4.01 4.30 2w03A1 HIS 236 H 0.19 0.30 -0.29 -0.55 8.41 8.06 2w03A1 HIS 236 HA 0.02 -0.05 1.16 -0.75 4.63 5.01 2w03A1 HIS 236 HB2 -0.01 0.27 -0.06 -0.04 3.26 3.42 2w03A1 HIS 236 HB3 -0.02 -0.06 0.00 -0.04 3.20 3.08 2w03A1 HIS 236 HD2 -0.04 -0.00 -0.42 -0.04 6.97 6.46 2w03A1 HIS 236 HE1 0.02 -0.04 -0.07 -0.04 7.75 7.62 2w03A1 ALA 237 H 0.06 0.67 0.39 -0.55 8.40 8.97 2w03A1 ALA 237 HA 0.04 0.17 0.73 -0.75 4.34 4.52 2w03A1 ALA 237 HB3 0.03 -0.01 -0.16 -0.04 1.41 1.23 2w03A1 ILE 238 H 0.02 0.16 0.05 -0.55 8.25 7.92 2w03A1 ILE 238 HA -0.01 0.41 1.27 -0.75 4.18 5.09 2w03A1 ILE 238 HB 0.00 -0.02 -0.11 -0.04 1.89 1.72 2w03A1 ILE 238 HG12 -0.01 0.07 -0.21 -0.04 1.49 1.30 2w03A1 ILE 238 HG13 0.00 -0.08 -0.41 -0.04 1.21 0.68 2w03A1 ILE 238 HG23 -0.02 -0.01 -0.28 -0.04 0.93 0.59 2w03A1 ILE 238 HD13 -0.03 0.02 -0.28 -0.04 0.88 0.55 2w03A1 ILE 239 H -0.02 0.29 0.13 -0.55 8.25 8.09 2w03A1 ILE 239 HA -0.07 0.11 0.65 -0.75 4.18 4.11 2w03A1 ILE 239 HB -0.11 0.15 -0.02 -0.04 1.89 1.87 2w03A1 ILE 239 HG12 -0.01 -0.02 -0.08 -0.04 1.49 1.34 2w03A1 ILE 239 HG13 -0.01 0.06 -0.33 -0.04 1.21 0.89 2w03A1 ILE 239 HG23 -0.05 -0.03 -0.24 -0.04 0.93 0.57 2w03A1 ILE 239 HD13 -0.22 -0.01 -0.18 -0.04 0.88 0.43 2w03A1 CYS 240 H -0.06 0.18 0.08 -0.55 8.50 8.15 2w03A1 CYS 240 HA 0.05 0.21 0.62 -0.75 4.58 4.71 2w03A1 CYS 240 HB2 -0.09 0.04 -0.02 -0.04 2.97 2.86 2w03A1 CYS 240 HB3 -0.04 -0.05 -0.18 -0.04 2.97 2.66 2w03A1 MET 241 H 0.00 0.71 0.26 -0.55 8.47 8.90 2w03A1 MET 241 HA -0.03 0.21 0.87 -0.75 4.52 4.81 2w03A1 MET 241 HB2 0.12 -0.02 -0.19 -0.04 2.15 2.02 2w03A1 MET 241 HB3 0.02 0.01 -0.07 -0.04 2.03 1.95 2w03A1 MET 241 HG2 -0.13 0.13 -0.00 -0.04 2.63 2.59 2w03A1 MET 241 HG3 -0.07 -0.02 -0.48 -0.04 2.56 1.95 2w03A1 MET 241 HE3 -1.05 -0.01 -0.25 -0.04 2.10 0.75 2w03A1 HIS 242 H 0.13 0.26 0.17 -0.55 8.41 8.42 2w03A1 HIS 242 HA -0.00 0.18 0.65 -0.75 4.63 4.71 2w03A1 HIS 242 HB2 0.14 0.25 0.19 -0.04 3.26 3.81 2w03A1 HIS 242 HB3 -0.05 -0.33 0.18 -0.04 3.20 2.95 2w03A1 HIS 242 HD2 0.32 0.10 0.03 -0.04 6.97 7.37 2w03A1 HIS 242 HE1 -1.48 0.05 -0.02 -0.04 7.75 6.26 2w03A1 PRO 243 HA -0.00 0.08 0.23 -0.51 4.44 4.24 2w03A1 PRO 243 HB2 -0.20 0.05 -0.02 -0.04 2.28 2.06 2w03A1 PRO 243 HB3 0.15 0.06 0.10 -0.04 2.02 2.29 2w03A1 PRO 243 HG2 0.26 0.12 0.04 -0.04 2.03 2.41 2w03A1 PRO 243 HG3 -0.04 0.06 0.13 -0.04 2.03 2.15 2w03A1 PRO 243 HD2 -0.66 0.11 0.16 -0.04 3.68 3.24 2w03A1 PRO 243 HD3 -0.46 0.18 0.27 -0.04 3.65 3.60 2w03A1 VAL 244 H 0.14 0.15 -0.29 -0.55 8.24 7.69 2w03A1 VAL 244 HA -0.39 0.10 0.52 -0.75 4.13 3.60 2w03A1 VAL 244 HB -1.05 0.00 0.03 -0.04 2.12 1.06 2w03A1 VAL 244 HG13 -0.53 0.00 -0.18 -0.04 0.97 0.22 2w03A1 VAL 244 HG23 -1.84 0.02 -0.04 -0.04 0.95 -0.95 2w03A1 GLN 245 H -0.09 0.09 -0.15 -0.55 8.47 7.77 2w03A1 GLN 245 HA -0.06 -0.06 0.40 -0.75 4.36 3.88 2w03A1 GLN 245 HB2 -0.05 0.05 0.22 -0.04 2.15 2.33 2w03A1 GLN 245 HB3 0.02 0.08 0.17 -0.04 2.02 2.24 2w03A1 GLN 245 HG2 -0.10 0.20 0.03 -0.04 2.40 2.49 2w03A1 GLN 245 HG3 -0.07 -0.07 -0.07 -0.04 2.39 2.13 2w03A1 GLN 245 HE21 -0.12 -0.10 -0.02 -0.04 6.97 6.69 2w03A1 GLN 245 HE22 -0.16 0.36 0.07 -0.04 7.69 7.92 2w03A1 ALA 246 H -0.04 0.49 -0.48 -0.55 8.40 7.82 2w03A1 ALA 246 HA 0.16 0.01 0.18 -0.75 4.34 3.93 2w03A1 ALA 246 HB3 -0.43 0.07 -0.04 -0.04 1.41 0.96 2w03A1 GLN 247 H -0.07 0.40 -0.13 -0.55 8.47 8.11 2w03A1 GLN 247 HA 0.02 0.04 0.35 -0.75 4.36 4.02 2w03A1 GLN 247 HB2 -0.01 0.03 0.09 -0.04 2.15 2.22 2w03A1 GLN 247 HB3 0.06 -0.05 -0.02 -0.04 2.02 1.97 2w03A1 GLN 247 HG2 -0.06 0.16 0.14 -0.04 2.40 2.59 2w03A1 GLN 247 HG3 -0.01 -0.05 0.01 -0.04 2.39 2.31 2w03A1 GLN 247 HE21 0.05 -0.00 -0.04 -0.04 6.97 6.93 2w03A1 GLN 247 HE22 0.06 -0.03 -0.01 -0.04 7.69 7.67 2w03A1 LEU 248 H 0.02 0.45 -0.10 -0.55 8.37 8.20 2w03A1 LEU 248 HA 0.08 -0.00 0.44 -0.75 4.35 4.11 2w03A1 LEU 248 HB2 0.04 0.12 0.22 -0.04 1.64 1.98 2w03A1 LEU 248 HB3 0.09 -0.05 0.02 -0.04 1.64 1.67 2w03A1 LEU 248 HG 0.04 -0.01 0.05 -0.04 1.64 1.67 2w03A1 LEU 248 HD13 -0.00 -0.01 -0.11 -0.04 0.93 0.77 2w03A1 LEU 248 HD23 0.08 -0.01 0.04 -0.04 0.89 0.96 2w03A1 PHE 249 H 0.18 0.96 0.06 -0.55 8.34 8.99 2w03A1 PHE 249 HA 0.08 -0.09 0.27 -0.75 4.62 4.12 2w03A1 PHE 249 HB2 -0.15 -0.05 0.08 -0.04 3.15 3.00 2w03A1 PHE 249 HB3 -0.07 0.20 0.05 -0.04 3.06 3.19 2w03A1 PHE 249 HD2 -0.36 0.03 -0.07 -0.04 7.28 6.84 2w03A1 PHE 249 HE2 -0.62 -0.02 -0.11 -0.04 7.38 6.59 2w03A1 PHE 249 HZ 0.16 -0.04 -0.13 -0.04 7.32 7.27 2w03A1 MET 250 H 0.08 0.39 -0.76 -0.55 8.47 7.63 2w03A1 MET 250 HA -0.23 -0.00 0.56 -0.75 4.52 4.10 2w03A1 MET 250 HB2 0.06 0.14 0.11 -0.04 2.15 2.42 2w03A1 MET 250 HB3 0.04 -0.10 0.10 -0.04 2.03 2.03 2w03A1 MET 250 HG2 0.12 -0.10 -0.08 -0.04 2.63 2.54 2w03A1 MET 250 HG3 0.31 0.11 -0.08 -0.04 2.56 2.86 2w03A1 MET 250 HE3 0.01 -0.00 -0.20 -0.04 2.10 1.87 2w03A1 GLN 251 H 0.02 0.86 -0.20 -0.55 8.47 8.59 2w03A1 GLN 251 HA 0.00 0.06 0.46 -0.75 4.36 4.13 2w03A1 GLN 251 HB2 0.05 0.17 0.14 -0.04 2.15 2.47 2w03A1 GLN 251 HB3 0.02 -0.15 0.02 -0.04 2.02 1.86 2w03A1 GLN 251 HG2 0.04 -0.09 0.04 -0.04 2.40 2.34 2w03A1 GLN 251 HG3 0.05 0.34 0.12 -0.04 2.39 2.87 2w03A1 GLN 251 HE21 0.09 -0.05 -0.01 -0.04 6.97 6.96 2w03A1 GLN 251 HE22 0.09 0.02 -0.10 -0.04 7.69 7.65 2w03A1 ASP 252 H -0.04 0.32 -0.20 -0.55 8.40 7.93 2w03A1 ASP 252 HA -0.12 0.08 0.54 -0.75 4.63 4.38 2w03A1 ASP 252 HB2 0.04 0.16 0.12 -0.04 2.71 2.99 2w03A1 ASP 252 HB3 -0.18 -0.15 0.14 -0.04 2.70 2.46 2w03A1 ALA 253 H -0.12 0.24 0.23 -0.55 8.40 8.20 2w03A1 ALA 253 HA -0.06 0.11 0.41 -0.75 4.34 4.05 2w03A1 ALA 253 HB3 -0.09 0.01 0.09 -0.04 1.41 1.39 2w03A1 ARG 254 H -0.22 0.05 -0.42 -0.55 8.46 7.32 2w03A1 ARG 254 HA 0.01 0.06 0.30 -0.75 4.34 3.95 2w03A1 ARG 254 HB2 -0.39 -0.02 0.06 -0.04 1.90 1.51 2w03A1 ARG 254 HB3 0.13 0.06 -0.07 -0.04 1.80 1.89 2w03A1 ARG 254 HG2 0.14 0.00 0.01 -0.04 1.67 1.79 2w03A1 ARG 254 HG3 -0.09 -0.02 0.01 -0.04 1.67 1.53 2w03A1 ARG 254 HD2 0.12 -0.01 -0.02 -0.04 3.22 3.27 2w03A1 ARG 254 HD3 -0.13 -0.01 -0.00 -0.04 3.22 3.03 2w03A1 VAL 255 H -0.10 0.29 -0.14 -0.55 8.24 7.74 2w03A1 VAL 255 HA 0.15 -0.01 0.19 -0.75 4.13 3.70 2w03A1 VAL 255 HB -0.24 0.14 0.08 -0.04 2.12 2.06 2w03A1 VAL 255 HG13 -0.32 -0.01 -0.17 -0.04 0.97 0.43 2w03A1 VAL 255 HG23 -0.67 0.04 0.07 -0.04 0.95 0.35 2w03A1 GLN 256 H -0.04 0.56 -0.17 -0.55 8.47 8.28 2w03A1 GLN 256 HA 0.01 0.05 0.42 -0.75 4.36 4.09 2w03A1 GLN 256 HB2 -0.02 0.17 0.12 -0.04 2.15 2.38 2w03A1 GLN 256 HB3 -0.00 -0.05 0.00 -0.04 2.02 1.93 2w03A1 GLN 256 HG2 -0.04 0.15 -0.18 -0.04 2.40 2.29 2w03A1 GLN 256 HG3 -0.02 -0.07 -0.16 -0.04 2.39 2.09 2w03A1 GLN 256 HE21 0.01 -0.09 0.02 -0.04 6.97 6.87 2w03A1 GLN 256 HE22 -0.01 0.61 0.12 -0.04 7.69 8.37 2w03A1 GLN 257 H 0.03 0.47 -0.39 -0.55 8.47 8.02 2w03A1 GLN 257 HA 0.03 -0.01 0.18 -0.75 4.36 3.81 2w03A1 GLN 257 HB2 0.03 0.01 0.11 -0.04 2.15 2.26 2w03A1 GLN 257 HB3 0.07 0.21 0.18 -0.04 2.02 2.44 2w03A1 GLN 257 HG2 0.04 -0.05 -0.04 -0.04 2.40 2.31 2w03A1 GLN 257 HG3 0.05 -0.01 -0.26 -0.04 2.39 2.13 2w03A1 GLN 257 HE21 0.02 -0.00 -0.02 -0.04 6.97 6.92 2w03A1 GLN 257 HE22 0.03 -0.01 -0.04 -0.04 7.69 7.63 2w03A1 LEU 258 H 0.10 0.36 -0.14 -0.55 8.37 8.15 2w03A1 LEU 258 HA 0.10 -0.03 0.41 -0.75 4.35 4.07 2w03A1 LEU 258 HB2 0.16 0.18 0.17 -0.04 1.64 2.10 2w03A1 LEU 258 HB3 0.15 -0.06 -0.03 -0.04 1.64 1.65 2w03A1 LEU 258 HG 0.19 0.06 0.04 -0.04 1.64 1.89 2w03A1 LEU 258 HD13 0.45 -0.03 -0.12 -0.04 0.93 1.19 2w03A1 LEU 258 HD23 0.18 -0.02 -0.02 -0.04 0.89 0.99 2w03A1 LEU 259 H 0.06 0.73 -0.08 -0.55 8.37 8.53 2w03A1 LEU 259 HA 0.08 0.20 0.65 -0.75 4.35 4.52 2w03A1 LEU 259 HB2 0.05 0.10 0.21 -0.04 1.64 1.96 2w03A1 LEU 259 HB3 0.07 -0.06 0.07 -0.04 1.64 1.67 2w03A1 LEU 259 HG 0.09 0.00 -0.03 -0.04 1.64 1.66 2w03A1 LEU 259 HD13 0.11 -0.01 -0.11 -0.04 0.93 0.87 2w03A1 LEU 259 HD23 0.20 0.07 -0.06 -0.04 0.89 1.06 2w03A1 ARG 260 H 0.04 0.78 0.07 -0.55 8.46 8.80 2w03A1 ARG 260 HA 0.03 0.01 0.37 -0.75 4.34 3.99 2w03A1 ARG 260 HB2 0.02 -0.05 0.09 -0.04 1.90 1.92 2w03A1 ARG 260 HB3 0.03 0.08 0.08 -0.04 1.80 1.95 2w03A1 ARG 260 HG2 0.02 0.02 -0.11 -0.04 1.67 1.56 2w03A1 ARG 260 HG3 0.02 -0.04 0.09 -0.04 1.67 1.69 2w03A1 ARG 260 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.13 2w03A1 ARG 260 HD3 0.01 -0.04 -0.00 -0.04 3.22 3.15 2w03A1 ASP 261 H 0.05 0.21 -0.77 -0.55 8.40 7.33 2w03A1 ASP 261 HA 0.03 0.15 0.81 -0.75 4.63 4.86 2w03A1 ASP 261 HB2 0.06 -0.01 0.07 -0.04 2.71 2.79 2w03A1 ASP 261 HB3 0.04 -0.07 0.13 -0.04 2.70 2.76 2w03A1 ASN 262 H 0.04 0.53 -0.23 -0.55 8.53 8.33 2w03A1 ASN 262 HA 0.04 0.12 0.34 -0.75 4.76 4.51 2w03A1 ASN 262 HB2 0.03 0.10 -0.12 -0.04 2.88 2.85 2w03A1 ASN 262 HB3 0.03 -0.07 0.14 -0.04 2.79 2.84 2w03A1 ASN 262 HD21 0.01 -0.03 -0.07 -0.04 7.03 6.90 2w03A1 ASN 262 HD22 0.02 -0.00 -0.16 -0.04 7.74 7.56 2w03A1 VAL 263 H 0.07 0.35 -0.34 -0.55 8.24 7.77 2w03A1 VAL 263 HA 0.10 0.09 0.71 -0.75 4.13 4.28 2w03A1 VAL 263 HB 0.12 -0.04 0.08 -0.04 2.12 2.24 2w03A1 VAL 263 HG13 0.16 -0.04 0.05 -0.04 0.97 1.11 2w03A1 VAL 263 HG23 0.08 -0.01 0.01 -0.04 0.95 1.00 2w03A1 ILE 264 H 0.06 0.36 -0.04 -0.55 8.25 8.08 2w03A1 ILE 264 HA -0.00 0.30 0.74 -0.75 4.18 4.47 2w03A1 ILE 264 HB -0.07 0.06 -0.08 -0.04 1.89 1.76 2w03A1 ILE 264 HG12 0.03 -0.11 -0.21 -0.04 1.49 1.16 2w03A1 ILE 264 HG13 0.08 0.01 -0.25 -0.04 1.21 1.01 2w03A1 ILE 264 HG23 -0.58 -0.03 -0.15 -0.04 0.93 0.12 2w03A1 ILE 264 HD13 0.02 0.00 -0.20 -0.04 0.88 0.66 2w03A1 ARG 265 H 0.06 0.48 0.26 -0.55 8.46 8.70 2w03A1 ARG 265 HA 0.06 0.16 0.81 -0.75 4.34 4.61 2w03A1 ARG 265 HB2 0.01 -0.04 0.16 -0.04 1.90 1.98 2w03A1 ARG 265 HB3 -0.02 0.02 -0.12 -0.04 1.80 1.64 2w03A1 ARG 265 HG2 0.00 0.05 -0.04 -0.04 1.67 1.64 2w03A1 ARG 265 HG3 -0.00 0.05 -0.13 -0.04 1.67 1.54 2w03A1 ARG 265 HD2 -0.04 0.01 -0.04 -0.04 3.22 3.11 2w03A1 ARG 265 HD3 -0.06 -0.01 -0.04 -0.04 3.22 3.07 2w03A1 ASP 266 H 0.05 0.19 0.13 -0.55 8.40 8.23 2w03A1 ASP 266 HA -0.40 0.18 0.97 -0.75 4.63 4.62 2w03A1 ASP 266 HB2 0.19 -0.01 0.05 -0.04 2.71 2.89 2w03A1 ASP 266 HB3 0.04 -0.06 0.19 -0.04 2.70 2.83 2w03A1 LEU 267 H -0.31 0.19 -0.03 -0.55 8.37 7.68 2w03A1 LEU 267 HA -0.15 0.06 0.48 -0.75 4.35 3.98 2w03A1 LEU 267 HB2 -0.24 0.01 -0.15 -0.04 1.64 1.22 2w03A1 LEU 267 HB3 -0.15 -0.06 0.03 -0.04 1.64 1.41 2w03A1 LEU 267 HG -0.14 0.00 -0.16 -0.04 1.64 1.30 2w03A1 LEU 267 HD13 -0.07 0.00 -0.32 -0.04 0.93 0.50 2w03A1 LEU 267 HD23 -0.07 0.01 -0.21 -0.04 0.89 0.58 2w03A1 GLY 268 H -0.20 0.04 0.01 -0.55 8.43 7.73 2w03A1 GLY 268 HA2 -0.22 0.14 0.21 -0.51 4.01 3.63 2w03A1 GLY 268 HA3 -0.19 0.04 0.24 -0.51 4.01 3.59 2w03A1 GLN 269 H -0.17 0.16 0.05 -0.55 8.47 7.96 2w03A1 GLN 269 HA -0.32 0.07 0.43 -0.75 4.36 3.79 2w03A1 GLN 269 HB2 -0.04 -0.07 0.21 -0.04 2.15 2.20 2w03A1 GLN 269 HB3 -0.05 0.19 0.07 -0.04 2.02 2.19 2w03A1 GLN 269 HG2 0.08 -0.01 0.06 -0.04 2.40 2.49 2w03A1 GLN 269 HG3 0.16 -0.02 0.04 -0.04 2.39 2.53 2w03A1 GLN 269 HE21 0.25 0.00 0.01 -0.04 6.97 7.19 2w03A1 GLN 269 HE22 0.18 -0.00 0.01 -0.04 7.69 7.83 2w03A1 SER 270 H -0.24 0.17 -0.13 -0.55 8.46 7.71 2w03A1 SER 270 HA -0.11 0.21 0.80 -0.75 4.49 4.63 2w03A1 SER 270 HB2 -0.11 0.04 -0.01 -0.04 3.95 3.83 2w03A1 SER 270 HB3 -0.14 -0.04 -0.13 -0.04 3.93 3.59 2w03A1 GLY 271 H -0.17 0.39 0.03 -0.55 8.43 8.13 2w03A1 GLY 271 HA2 -0.10 0.02 0.40 -0.51 4.01 3.82 2w03A1 GLY 271 HA3 -0.14 0.05 0.30 -0.51 4.01 3.71 2w03A1 ARG 272 H -0.13 0.14 0.14 -0.55 8.46 8.06 2w03A1 ARG 272 HA -0.08 0.04 0.41 -0.75 4.34 3.96 2w03A1 ARG 272 HB2 -0.15 0.05 0.15 -0.04 1.90 1.90 2w03A1 ARG 272 HB3 -0.15 0.01 -0.14 -0.04 1.80 1.48 2w03A1 ARG 272 HG2 -0.12 0.05 -0.01 -0.04 1.67 1.55 2w03A1 ARG 272 HG3 -0.09 -0.03 0.05 -0.04 1.67 1.56 2w03A1 ARG 272 HD2 -0.36 0.04 -0.03 -0.04 3.22 2.82 2w03A1 ARG 272 HD3 -0.31 -0.02 -0.01 -0.04 3.22 2.84 2w03A1 VAL 273 H -0.05 0.11 0.15 -0.55 8.24 7.90 2w03A1 VAL 273 HA -0.03 0.23 0.75 -0.75 4.13 4.32 2w03A1 VAL 273 HB 0.01 -0.03 0.11 -0.04 2.12 2.16 2w03A1 VAL 273 HG13 0.04 -0.01 -0.23 -0.04 0.97 0.73 2w03A1 VAL 273 HG23 -0.02 -0.00 0.01 -0.04 0.95 0.90 2w03A1 ALA 274 H 0.07 0.60 0.22 -0.55 8.40 8.75 2w03A1 ALA 274 HA 0.13 0.18 0.85 -0.75 4.34 4.74 2w03A1 ALA 274 HB3 0.28 -0.03 -0.22 -0.04 1.41 1.40 2w03A1 SER 275 H 0.30 0.45 0.21 -0.55 8.46 8.88 2w03A1 SER 275 HA 0.21 0.35 0.93 -0.75 4.49 5.22 2w03A1 SER 275 HB2 0.24 -0.15 0.15 -0.04 3.95 4.15 2w03A1 SER 275 HB3 0.11 0.22 0.11 -0.04 3.93 4.33 2w03A1 PRO 276 HA -0.73 0.15 0.73 -0.51 4.44 4.08 2w03A1 PRO 276 HB2 -0.35 0.08 -0.01 -0.04 2.28 1.96 2w03A1 PRO 276 HB3 -1.27 0.06 0.06 -0.04 2.02 0.84 2w03A1 PRO 276 HG2 -0.11 -0.04 -0.27 -0.04 2.03 1.57 2w03A1 PRO 276 HG3 -0.23 0.01 -0.18 -0.04 2.03 1.58 2w03A1 PRO 276 HD2 -0.00 0.55 0.02 -0.04 3.68 4.21 2w03A1 PRO 276 HD3 -0.09 0.08 -0.11 -0.04 3.65 3.48 2w03A1 THR 277 H -0.20 0.62 0.17 -0.55 8.28 8.32 2w03A1 THR 277 HA -0.09 0.19 0.58 -0.75 4.39 4.33 2w03A1 THR 277 HB -0.07 -0.09 0.10 -0.04 4.32 4.21 2w03A1 THR 277 HG23 0.09 0.02 -0.27 -0.04 1.22 1.03 2w03A1 ALA 278 H -0.10 0.13 0.17 -0.55 8.40 8.05 2w03A1 ALA 278 HA -0.08 0.14 0.38 -0.75 4.34 4.03 2w03A1 ALA 278 HB3 -0.09 0.04 0.17 -0.04 1.41 1.49 2w03A1 SER 279 H -0.06 -0.01 -0.41 -0.55 8.46 7.42 2w03A1 SER 279 HA -0.01 0.17 0.53 -0.75 4.49 4.42 2w03A1 SER 279 HB2 -0.01 0.03 0.10 -0.04 3.95 4.03 2w03A1 SER 279 HB3 -0.02 0.02 0.01 -0.04 3.93 3.90 2w03A1 ILE 280 H -0.06 0.71 -0.43 -0.55 8.25 7.92 2w03A1 ILE 280 HA -0.04 0.15 0.35 -0.75 4.18 3.89 2w03A1 ILE 280 HB 0.05 0.10 -0.41 -0.04 1.89 1.59 2w03A1 ILE 280 HG12 0.01 0.09 -0.22 -0.04 1.49 1.32 2w03A1 ILE 280 HG13 0.04 -0.03 -0.12 -0.04 1.21 1.06 2w03A1 ILE 280 HG23 0.24 0.00 -0.17 -0.04 0.93 0.96 2w03A1 ILE 280 HD13 0.06 0.05 0.04 -0.04 0.88 0.99 2w03A1 ARG 281 H 0.01 0.59 0.26 -0.55 8.46 8.77 2w03A1 ARG 281 HA 0.20 0.15 0.82 -0.75 4.34 4.75 2w03A1 ARG 281 HB2 0.18 0.14 0.06 -0.04 1.90 2.24 2w03A1 ARG 281 HB3 0.12 -0.08 -0.06 -0.04 1.80 1.74 2w03A1 ARG 281 HG2 0.05 0.03 0.03 -0.04 1.67 1.74 2w03A1 ARG 281 HG3 0.05 0.05 0.14 -0.04 1.67 1.88 2w03A1 ARG 281 HD2 0.04 -0.08 -0.14 -0.04 3.22 2.99 2w03A1 ARG 281 HD3 0.08 0.08 -0.21 -0.04 3.22 3.12 2w03A1 THR 282 H -0.06 -0.00 -0.27 -0.55 8.28 7.40 2w03A1 THR 282 HA 0.24 0.41 1.01 -0.75 4.39 5.30 2w03A1 THR 282 HB -0.07 -0.14 -0.03 -0.04 4.32 4.03 2w03A1 THR 282 HG23 -0.06 0.00 -0.18 -0.04 1.22 0.94 2w03A1 TRP 283 H 0.47 0.44 0.25 -0.55 7.97 8.58 2w03A1 TRP 283 HA 0.18 0.29 0.88 -0.75 4.62 5.22 2w03A1 TRP 283 HB2 0.10 -0.09 0.03 -0.04 3.23 3.24 2w03A1 TRP 283 HB3 0.09 -0.03 -0.20 -0.04 3.23 3.05 2w03A1 TRP 283 HD1 0.10 0.18 -0.25 -0.04 7.22 7.21 2w03A1 TRP 283 HE1 0.08 -0.03 -0.10 -0.04 10.20 10.11 2w03A1 TRP 283 HE3 0.06 -0.12 -0.61 -0.04 7.59 6.88 2w03A1 TRP 283 HZ2 -1.16 -0.14 0.02 -0.04 7.44 6.12 2w03A1 TRP 283 HZ3 0.07 0.09 -0.15 -0.04 7.13 7.09 2w03A1 TRP 283 HH2 -0.01 -0.02 -0.09 -0.04 7.19 7.03 2w03A1 PHE 284 H 0.44 1.03 0.29 -0.55 8.34 9.55 2w03A1 PHE 284 HA 0.21 0.14 1.03 -0.75 4.62 5.25 2w03A1 PHE 284 HB2 0.49 -0.04 -0.07 -0.04 3.15 3.49 2w03A1 PHE 284 HB3 0.18 0.11 0.13 -0.04 3.06 3.44 2w03A1 PHE 284 HD2 -0.21 0.04 -0.06 -0.04 7.28 7.01 2w03A1 PHE 284 HE2 -0.10 -0.05 -0.06 -0.04 7.38 7.13 2w03A1 PHE 284 HZ 0.03 -0.08 -0.03 -0.04 7.32 7.20 2w03A1 ILE 285 H -0.25 0.30 0.17 -0.55 8.25 7.93 2w03A1 ILE 285 HA -0.24 0.18 0.96 -0.75 4.18 4.32 2w03A1 ILE 285 HB -0.18 -0.02 0.14 -0.04 1.89 1.79 2w03A1 ILE 285 HG12 -0.15 0.01 -0.11 -0.04 1.49 1.20 2w03A1 ILE 285 HG13 -0.05 0.03 -0.12 -0.04 1.21 1.03 2w03A1 ILE 285 HG23 -0.11 0.05 -0.17 -0.04 0.93 0.66 2w03A1 ILE 285 HD13 -0.16 -0.01 -0.11 -0.04 0.88 0.56 2w03A1 ASP 286 H -0.35 0.19 0.06 -0.55 8.40 7.75 2w03A1 ASP 286 HA -0.64 -0.03 0.39 -0.75 4.63 3.59 2w03A1 ASP 286 HB2 -0.02 0.06 -0.04 -0.04 2.71 2.66 2w03A1 ASP 286 HB3 0.12 -0.06 0.06 -0.04 2.70 2.77 2w03A1 ASP 287 H -0.13 0.03 0.14 -0.55 8.40 7.89 2w03A1 ASP 287 HA -0.13 -0.01 0.30 -0.75 4.63 4.04 2w03A1 ASP 287 HB2 -0.06 0.14 0.16 -0.04 2.71 2.91 2w03A1 ASP 287 HB3 -0.07 -0.01 0.18 -0.04 2.70 2.76 2w03A1 HIS 288 H -0.21 0.43 -0.09 -0.55 8.41 7.99 2w03A1 HIS 288 HA -0.13 0.15 0.28 -0.75 4.63 4.18 2w03A1 HIS 288 HB2 -0.15 0.02 0.07 -0.04 3.26 3.16 2w03A1 HIS 288 HB3 -0.20 0.14 0.18 -0.04 3.20 3.28 2w03A1 HIS 288 HD2 -0.04 0.01 0.06 -0.04 6.97 6.94 2w03A1 HIS 288 HE1 0.07 0.05 0.07 -0.04 7.75 7.90 2w03A1 ASP 289 H -0.71 0.18 0.03 -0.55 8.40 7.36 2w03A1 ASP 289 HA -0.42 0.06 0.35 -0.75 4.63 3.86 2w03A1 ASP 289 HB2 -0.83 0.03 0.07 -0.04 2.71 1.94 2w03A1 ASP 289 HB3 -0.91 -0.01 0.11 -0.04 2.70 1.85 2w03A1 TYR 290 H 0.10 0.12 -0.53 -0.55 8.29 7.44 2w03A1 TYR 290 HA -0.06 0.11 1.04 -0.75 4.56 4.89 2w03A1 TYR 290 HB2 0.02 0.05 -0.13 -0.04 3.06 2.97 2w03A1 TYR 290 HB3 -0.02 0.04 0.01 -0.04 2.98 2.98 2w03A1 TYR 290 HD2 -0.09 0.01 -0.27 -0.04 7.15 6.76 2w03A1 TYR 290 HE2 -0.09 -0.00 -0.11 -0.04 6.85 6.61 2w03A1 PHE 291 H 0.30 0.69 0.30 -0.55 8.34 9.08 2w03A1 PHE 291 HA 0.17 0.20 0.92 -0.75 4.62 5.15 2w03A1 PHE 291 HB2 0.12 -0.13 0.12 -0.04 3.15 3.22 2w03A1 PHE 291 HB3 0.17 0.02 -0.07 -0.04 3.06 3.14 2w03A1 PHE 291 HD2 0.21 0.13 -0.21 -0.04 7.28 7.37 2w03A1 PHE 291 HE2 0.18 -0.01 -0.08 -0.04 7.38 7.44 2w03A1 PHE 291 HZ -0.14 -0.03 -0.08 -0.04 7.32 7.03 2w03A1 ILE 292 H 0.36 0.42 0.23 -0.55 8.25 8.71 2w03A1 ILE 292 HA 0.12 0.19 0.95 -0.75 4.18 4.68 2w03A1 ILE 292 HB 0.18 -0.06 0.13 -0.04 1.89 2.10 2w03A1 ILE 292 HG12 -0.09 0.02 -0.10 -0.04 1.49 1.28 2w03A1 ILE 292 HG13 -0.04 -0.05 -0.27 -0.04 1.21 0.81 2w03A1 ILE 292 HG23 0.22 -0.01 -0.21 -0.04 0.93 0.88 2w03A1 ILE 292 HD13 -0.09 0.03 -0.02 -0.04 0.88 0.76 2w03A1 LYS 293 H 0.22 0.84 0.26 -0.55 8.42 9.19 2w03A1 LYS 293 HA 0.20 0.15 0.99 -0.75 4.32 4.90 2w03A1 LYS 293 HB2 0.09 -0.10 0.04 -0.04 1.87 1.86 2w03A1 LYS 293 HB3 0.10 -0.04 0.27 -0.04 1.79 2.08 2w03A1 LYS 293 HG2 0.07 0.22 -0.09 -0.04 1.46 1.61 2w03A1 LYS 293 HG3 0.02 -0.10 -0.03 -0.04 1.46 1.31 2w03A1 LYS 293 HD2 -0.01 -0.10 -0.03 -0.04 1.69 1.50 2w03A1 LYS 293 HD3 0.03 0.01 -0.04 -0.04 1.68 1.63 2w03A1 LYS 293 HE2 0.02 0.10 -0.09 -0.04 2.99 2.97 2w03A1 LYS 293 HE3 0.01 0.02 -0.07 -0.04 2.99 2.91 2w03A1 GLY 294 H 0.30 0.37 0.12 -0.55 8.43 8.68 2w03A1 GLY 294 HA2 0.09 0.20 0.78 -0.51 4.01 4.57 2w03A1 GLY 294 HA3 0.14 -0.05 0.40 -0.51 4.01 3.99 2w03A1 SER 295 H -0.01 0.29 0.22 -0.55 8.46 8.41 2w03A1 SER 295 HA 0.01 0.35 0.91 -0.75 4.49 5.01 2w03A1 SER 295 HB2 -0.10 0.08 0.10 -0.04 3.95 4.00 2w03A1 SER 295 HB3 -0.06 -0.24 0.33 -0.04 3.93 3.92 2w03A1 LEU 296 H -0.02 0.25 -0.22 -0.55 8.37 7.84 2w03A1 LEU 296 HA -0.06 -0.02 0.52 -0.75 4.35 4.03 2w03A1 LEU 296 HB2 -0.04 0.18 -0.33 -0.04 1.64 1.41 2w03A1 LEU 296 HB3 -0.01 0.04 -0.02 -0.04 1.64 1.61 2w03A1 LEU 296 HG -0.03 -0.03 -0.30 -0.04 1.64 1.24 2w03A1 LEU 296 HD13 -0.48 -0.02 -0.05 -0.04 0.93 0.34 2w03A1 LEU 296 HD23 -0.08 0.02 -0.15 -0.04 0.89 0.65 2w03A1 ASN 297 H -0.02 0.17 -0.00 -0.55 8.53 8.13 2w03A1 ASN 297 HA 0.01 0.06 0.45 -0.75 4.76 4.53 2w03A1 ASN 297 HB2 0.04 -0.00 0.18 -0.04 2.88 3.05 2w03A1 ASN 297 HB3 0.05 0.02 0.07 -0.04 2.79 2.89 2w03A1 ASN 297 HD21 -0.07 0.07 -0.11 -0.04 7.03 6.89 2w03A1 ASN 297 HD22 -0.01 -0.01 -0.26 -0.04 7.74 7.42 2w03A1 VAL 298 H 0.03 0.56 0.14 -0.55 8.24 8.42 2w03A1 VAL 298 HA 0.07 0.13 0.64 -0.75 4.13 4.22 2w03A1 VAL 298 HB 0.14 -0.02 -0.24 -0.04 2.12 1.96 2w03A1 VAL 298 HG13 0.12 0.16 -0.33 -0.04 0.97 0.88 2w03A1 VAL 298 HG23 0.17 -0.04 -0.41 -0.04 0.95 0.62 2w03A1 ARG 299 H 0.02 0.16 0.10 -0.55 8.46 8.19 2w03A1 ARG 299 HA 0.01 0.63 0.78 -0.75 4.34 5.01 2w03A1 ARG 299 HB2 0.02 -0.11 0.06 -0.04 1.90 1.83 2w03A1 ARG 299 HB3 -0.01 -0.11 0.10 -0.04 1.80 1.74 2w03A1 ARG 299 HG2 0.01 0.14 -0.15 -0.04 1.67 1.63 2w03A1 ARG 299 HG3 0.02 0.16 -0.25 -0.04 1.67 1.56 2w03A1 ARG 299 HD2 0.02 0.09 -0.02 -0.04 3.22 3.27 2w03A1 ARG 299 HD3 0.02 -0.09 -0.05 -0.04 3.22 3.06 2w03A1 ILE 300 H 0.00 0.38 0.06 -0.55 8.25 8.15 2w03A1 ILE 300 HA -0.08 0.21 0.66 -0.75 4.18 4.21 2w03A1 ILE 300 HB -0.00 -0.04 -0.01 -0.04 1.89 1.79 2w03A1 ILE 300 HG12 -0.18 0.03 0.00 -0.04 1.49 1.31 2w03A1 ILE 300 HG13 -0.05 -0.00 -0.64 -0.04 1.21 0.48 2w03A1 ILE 300 HG23 -0.04 -0.00 -0.21 -0.04 0.93 0.64 2w03A1 ILE 300 HD13 0.08 -0.01 -0.17 -0.04 0.88 0.74 2w03A1 THR 301 H -0.10 0.34 0.06 -0.55 8.28 8.03 2w03A1 THR 301 HA -0.11 0.07 0.22 -0.75 4.39 3.81 2w03A1 THR 301 HB 0.04 -0.07 0.14 -0.04 4.32 4.39 2w03A1 THR 301 HG23 -0.32 0.01 0.06 -0.04 1.22 0.92 2w03A1 ASN 302 H 0.10 0.09 0.07 -0.55 8.53 8.25 2w03A1 ASN 302 HA 0.06 0.05 0.20 -0.75 4.76 4.31 2w03A1 ASN 302 HB2 0.05 -0.02 0.14 -0.04 2.88 3.02 2w03A1 ASN 302 HB3 0.03 0.03 -0.04 -0.04 2.79 2.77 2w03A1 ASN 302 HD21 -0.10 -0.01 -0.02 -0.04 7.03 6.86 2w03A1 ASN 302 HD22 -0.01 0.02 -0.01 -0.04 7.74 7.70 2w03A1 CYS 303 H 0.03 0.15 -0.10 -0.55 8.50 8.04 2w03A1 CYS 303 HA 0.03 0.15 0.31 -0.75 4.58 4.32 2w03A1 CYS 303 HB2 0.04 0.01 0.03 -0.04 2.97 3.01 2w03A1 CYS 303 HB3 0.04 0.01 -0.03 -0.04 2.97 2.95 2w03A1 VAL 304 H 0.03 0.21 0.13 -0.55 8.24 8.06 2w03A1 VAL 304 HA 0.03 0.42 0.77 -0.75 4.13 4.59 2w03A1 VAL 304 HB 0.03 -0.03 0.11 -0.04 2.12 2.19 2w03A1 VAL 304 HG13 0.03 -0.04 -0.17 -0.04 0.97 0.75 2w03A1 VAL 304 HG23 0.04 0.00 -0.25 -0.04 0.95 0.70 2w03A1 ARG 305 H 0.02 0.49 0.22 -0.55 8.46 8.64 2w03A1 ARG 305 HA 0.02 0.09 0.22 -0.75 4.34 3.91 2w03A1 ARG 305 HB2 0.02 0.02 0.21 -0.04 1.90 2.11 2w03A1 ARG 305 HB3 0.03 -0.01 0.15 -0.04 1.80 1.92 2w03A1 ARG 305 HG2 0.02 -0.02 0.07 -0.04 1.67 1.71 2w03A1 ARG 305 HG3 0.03 0.01 0.03 -0.04 1.67 1.70 2w03A1 ARG 305 HD2 0.02 0.04 0.00 -0.04 3.22 3.25 2w03A1 ARG 305 HD3 0.03 -0.04 -0.01 -0.04 3.22 3.16 2w03A1 LYS 306 H -0.00 0.23 -0.42 -0.55 8.42 7.67 2w03A1 LYS 306 HA -0.04 -0.06 0.77 -0.75 4.32 4.23 2w03A1 LYS 306 HB2 -0.09 0.11 -0.12 -0.04 1.87 1.72 2w03A1 LYS 306 HB3 -0.05 -0.05 -0.05 -0.04 1.79 1.60 2w03A1 LYS 306 HG2 -0.00 0.15 0.01 -0.04 1.46 1.58 2w03A1 LYS 306 HG3 -0.04 -0.08 -0.12 -0.04 1.46 1.18 2w03A1 LYS 306 HD2 -0.04 0.03 -0.08 -0.04 1.69 1.55 2w03A1 LYS 306 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.58 2w03A1 LYS 306 HE2 0.02 0.03 -0.02 -0.04 2.99 2.97 2w03A1 LYS 306 HE3 -0.00 -0.09 -0.04 -0.04 2.99 2.81 2w03A1 ASN 307 H -0.06 0.23 0.11 -0.55 8.53 8.26 2w03A1 ASN 307 HA -0.07 0.11 0.63 -0.75 4.76 4.67 2w03A1 ASN 307 HB2 -0.08 0.01 0.11 -0.04 2.88 2.88 2w03A1 ASN 307 HB3 -0.06 -0.03 -0.12 -0.04 2.79 2.53 2w03A1 ASN 307 HD21 0.03 0.28 -0.23 -0.04 7.03 7.07 2w03A1 ASN 307 HD22 -0.02 -0.09 -0.29 -0.04 7.74 7.29 2w03A1 ALA 308 H -0.21 0.19 -0.10 -0.55 8.40 7.73 2w03A1 ALA 308 HA -0.25 0.16 0.48 -0.75 4.34 3.98 2w03A1 ALA 308 HB3 -0.71 0.01 0.05 -0.04 1.41 0.72 2w03A1 TRP 309 H -0.14 0.17 0.07 -0.55 7.97 7.52 2w03A1 TRP 309 HA -0.26 0.20 0.10 -0.75 4.62 3.90 2w03A1 TRP 309 HB2 -0.38 0.06 0.00 -0.04 3.23 2.88 2w03A1 TRP 309 HB3 -0.31 0.07 0.06 -0.04 3.23 3.01 2w03A1 TRP 309 HD1 -0.16 0.04 0.00 -0.04 7.22 7.07 2w03A1 TRP 309 HE1 0.20 0.04 -0.04 -0.04 10.20 10.36 2w03A1 TRP 309 HE3 -0.27 0.05 -0.32 -0.04 7.59 7.00 2w03A1 TRP 309 HZ2 -0.30 -0.02 -0.05 -0.04 7.44 7.03 2w03A1 TRP 309 HZ3 -0.13 0.04 -0.07 -0.04 7.13 6.93 2w03A1 TRP 309 HH2 -0.84 -0.07 -0.02 -0.04 7.19 6.22 2w03A1 TYR 310 H -2.03 0.07 -0.34 -0.55 8.29 5.44 2w03A1 TYR 310 HA -1.20 0.08 0.39 -0.75 4.56 3.08 2w03A1 TYR 310 HB2 -0.72 0.06 -0.11 -0.04 3.06 2.25 2w03A1 TYR 310 HB3 -2.08 -0.05 -0.08 -0.04 2.98 0.72 2w03A1 TYR 310 HD2 -0.70 0.04 -0.13 -0.04 7.15 6.32 2w03A1 TYR 310 HE2 -0.07 0.07 -0.03 -0.04 6.85 6.78 2w03A1 GLU 311 H -0.57 0.09 -0.21 -0.55 8.60 7.37 2w03A1 GLU 311 HA -0.01 0.12 0.47 -0.75 4.29 4.12 2w03A1 GLU 311 HB2 -0.24 0.11 0.05 -0.04 2.09 1.98 2w03A1 GLU 311 HB3 -0.06 0.01 -0.11 -0.04 1.99 1.79 2w03A1 GLU 311 HG2 0.03 0.14 0.05 -0.04 2.34 2.53 2w03A1 GLU 311 HG3 0.12 -0.05 0.03 -0.04 2.34 2.39 2w03A1 LEU 312 H -0.18 0.39 -0.52 -0.55 8.37 7.51 2w03A1 LEU 312 HA -0.01 0.06 0.40 -0.75 4.35 4.04 2w03A1 LEU 312 HB2 -0.04 0.36 0.03 -0.04 1.64 1.95 2w03A1 LEU 312 HB3 -0.00 -0.04 -0.12 -0.04 1.64 1.45 2w03A1 LEU 312 HG -0.10 -0.01 -0.34 -0.04 1.64 1.15 2w03A1 LEU 312 HD13 -0.06 -0.01 -0.13 -0.04 0.93 0.69 2w03A1 LEU 312 HD23 -0.03 -0.01 -0.09 -0.04 0.89 0.71 2w03A1 GLU 313 H -0.07 0.23 -0.24 -0.55 8.60 7.97 2w03A1 GLU 313 HA 0.06 0.09 0.58 -0.75 4.29 4.27 2w03A1 GLU 313 HB2 -0.01 0.08 0.05 -0.04 2.09 2.18 2w03A1 GLU 313 HB3 0.09 -0.03 0.06 -0.04 1.99 2.06 2w03A1 GLU 313 HG2 0.02 0.24 0.16 -0.04 2.34 2.73 2w03A1 GLU 313 HG3 0.06 -0.14 0.04 -0.04 2.34 2.26 2w03A1 SER 314 H -0.02 0.27 -0.33 -0.55 8.46 7.83 2w03A1 SER 314 HA 0.03 -0.00 0.08 -0.75 4.49 3.85 2w03A1 SER 314 HB2 0.01 0.01 -0.02 -0.04 3.95 3.91 2w03A1 SER 314 HB3 -0.02 0.06 0.05 -0.04 3.93 3.98 2w03A1 THR 315 H 0.05 0.39 -0.30 -0.55 8.28 7.87 2w03A1 THR 315 HA 0.21 0.01 0.37 -0.75 4.39 4.22 2w03A1 THR 315 HB 0.09 -0.03 0.02 -0.04 4.32 4.36 2w03A1 THR 315 HG23 0.12 -0.01 -0.03 -0.04 1.22 1.25 2w03A1 VAL 316 H 0.09 0.24 -0.24 -0.55 8.24 7.77 2w03A1 VAL 316 HA 0.11 0.03 0.30 -0.75 4.13 3.81 2w03A1 VAL 316 HB 0.07 0.31 0.12 -0.04 2.12 2.58 2w03A1 VAL 316 HG13 0.07 -0.02 -0.13 -0.04 0.97 0.85 2w03A1 VAL 316 HG23 0.08 0.01 0.03 -0.04 0.95 1.03 2w03A1 LEU 317 H 0.07 0.32 -0.23 -0.55 8.37 7.98 2w03A1 LEU 317 HA 0.06 -0.01 0.31 -0.75 4.35 3.95 2w03A1 LEU 317 HB2 0.04 0.11 -0.04 -0.04 1.64 1.70 2w03A1 LEU 317 HB3 0.04 -0.01 -0.02 -0.04 1.64 1.61 2w03A1 LEU 317 HG 0.05 0.12 -0.06 -0.04 1.64 1.71 2w03A1 LEU 317 HD13 0.04 -0.02 -0.10 -0.04 0.93 0.81 2w03A1 LEU 317 HD23 0.06 -0.03 -0.05 -0.04 0.89 0.83 2w03A1 ILE 318 H 0.06 0.72 -0.10 -0.55 8.25 8.39 2w03A1 ILE 318 HA 0.01 0.02 0.43 -0.75 4.18 3.88 2w03A1 ILE 318 HB -0.01 0.05 0.18 -0.04 1.89 2.07 2w03A1 ILE 318 HG12 0.02 0.28 0.07 -0.04 1.49 1.82 2w03A1 ILE 318 HG13 0.01 0.04 -0.07 -0.04 1.21 1.15 2w03A1 ILE 318 HG23 -0.46 -0.03 -0.08 -0.04 0.93 0.32 2w03A1 ILE 318 HD13 -0.01 -0.02 -0.11 -0.04 0.88 0.70 2w03A1 ASP 319 H 0.20 0.81 -0.02 -0.55 8.40 8.84 2w03A1 ASP 319 HA 0.32 -0.06 0.42 -0.75 4.63 4.56 2w03A1 ASP 319 HB2 0.32 0.10 0.05 -0.04 2.71 3.14 2w03A1 ASP 319 HB3 0.17 0.17 0.13 -0.04 2.70 3.13 2w03A1 ARG 320 H 0.10 0.66 -0.06 -0.55 8.46 8.61 2w03A1 ARG 320 HA 0.07 -0.07 0.29 -0.75 4.34 3.87 2w03A1 ARG 320 HB2 0.06 0.02 0.10 -0.04 1.90 2.04 2w03A1 ARG 320 HB3 0.04 0.14 0.04 -0.04 1.80 1.98 2w03A1 ARG 320 HG2 0.03 -0.03 0.07 -0.04 1.67 1.70 2w03A1 ARG 320 HG3 0.05 -0.07 0.07 -0.04 1.67 1.67 2w03A1 ARG 320 HD2 0.04 0.02 -0.01 -0.04 3.22 3.22 2w03A1 ARG 320 HD3 0.04 -0.05 0.02 -0.04 3.22 3.18 2w03A1 LEU 321 H 0.03 0.40 -0.57 -0.55 8.37 7.69 2w03A1 LEU 321 HA -0.12 0.00 0.55 -0.75 4.35 4.03 2w03A1 LEU 321 HB2 -0.09 0.10 0.11 -0.04 1.64 1.72 2w03A1 LEU 321 HB3 -0.13 0.13 0.21 -0.04 1.64 1.81 2w03A1 LEU 321 HG -0.57 -0.09 -0.15 -0.04 1.64 0.80 2w03A1 LEU 321 HD13 -0.32 -0.00 0.01 -0.04 0.93 0.58 2w03A1 LEU 321 HD23 -0.50 -0.00 -0.08 -0.04 0.89 0.26 2w03A1 PHE 322 H 0.19 0.82 0.11 -0.55 8.34 8.91 2w03A1 PHE 322 HA -0.18 -0.00 0.29 -0.75 4.62 3.98 2w03A1 PHE 322 HB2 -0.08 0.06 0.12 -0.04 3.15 3.20 2w03A1 PHE 322 HB3 -0.03 -0.06 -0.04 -0.04 3.06 2.88 2w03A1 PHE 322 HD2 -0.28 0.25 -0.04 -0.04 7.28 7.17 2w03A1 PHE 322 HE2 -0.30 0.00 -0.11 -0.04 7.38 6.93 2w03A1 PHE 322 HZ -0.22 0.01 -0.17 -0.04 7.32 6.89 2w03A1 ARG 323 H 0.09 0.52 -0.31 -0.55 8.46 8.21 2w03A1 ARG 323 HA 0.06 0.04 0.74 -0.75 4.34 4.42 2w03A1 ARG 323 HB2 0.07 0.11 0.05 -0.04 1.90 2.10 2w03A1 ARG 323 HB3 0.05 -0.02 -0.04 -0.04 1.80 1.75 2w03A1 ARG 323 HG2 0.06 -0.02 -0.01 -0.04 1.67 1.66 2w03A1 ARG 323 HG3 0.10 -0.01 -0.09 -0.04 1.67 1.63 2w03A1 ARG 323 HD2 0.08 -0.04 -0.04 -0.04 3.22 3.18 2w03A1 ARG 323 HD3 0.10 0.02 -0.09 -0.04 3.22 3.21 2w03A1 GLN 324 H -0.00 0.49 0.02 -0.55 8.47 8.43 2w03A1 GLN 324 HA 0.02 -0.05 0.44 -0.75 4.36 4.02 2w03A1 GLN 324 HB2 -0.09 0.22 0.24 -0.04 2.15 2.49 2w03A1 GLN 324 HB3 -0.01 -0.04 -0.05 -0.04 2.02 1.88 2w03A1 GLN 324 HG2 0.03 -0.09 0.07 -0.04 2.40 2.37 2w03A1 GLN 324 HG3 0.01 0.03 0.15 -0.04 2.39 2.54 2w03A1 GLN 324 HE21 0.04 -0.00 -0.01 -0.04 6.97 6.96 2w03A1 GLN 324 HE22 0.03 -0.07 0.01 -0.04 7.69 7.62 2w03A1 LEU 325 H -0.18 0.63 -0.25 -0.55 8.37 8.03 2w03A1 LEU 325 HA -0.03 0.01 0.47 -0.75 4.35 4.05 2w03A1 LEU 325 HB2 -0.34 0.08 0.03 -0.04 1.64 1.38 2w03A1 LEU 325 HB3 -0.35 -0.01 -0.13 -0.04 1.64 1.11 2w03A1 LEU 325 HG -0.60 -0.04 -0.05 -0.04 1.64 0.90 2w03A1 LEU 325 HD13 -0.80 0.05 -0.23 -0.04 0.93 -0.10 2w03A1 LEU 325 HD23 -1.18 -0.00 -0.07 -0.04 0.89 -0.41 2w03A1 LEU 326 H -0.03 0.59 -0.04 -0.55 8.37 8.34 2w03A1 LEU 326 HA 0.01 0.01 0.33 -0.75 4.35 3.95 2w03A1 LEU 326 HB2 0.04 0.05 0.21 -0.04 1.64 1.90 2w03A1 LEU 326 HB3 0.04 -0.05 0.02 -0.04 1.64 1.60 2w03A1 LEU 326 HG 0.04 -0.01 0.04 -0.04 1.64 1.67 2w03A1 LEU 326 HD13 0.13 -0.01 -0.09 -0.04 0.93 0.92 2w03A1 LEU 326 HD23 0.05 -0.03 -0.04 -0.04 0.89 0.82 2w03A1 ASP 327 H 0.02 0.84 -0.10 -0.55 8.40 8.61 2w03A1 ASP 327 HA 0.02 -0.01 0.44 -0.75 4.63 4.32 2w03A1 ASP 327 HB2 0.02 0.09 0.06 -0.04 2.71 2.84 2w03A1 ASP 327 HB3 0.02 0.09 0.04 -0.04 2.70 2.81 2w03A1 GLN 328 H 0.04 0.24 -0.46 -0.55 8.47 7.74 2w03A1 GLN 328 HA -0.05 0.09 0.40 -0.75 4.36 4.04 2w03A1 GLN 328 HB2 0.04 0.14 0.09 -0.04 2.15 2.38 2w03A1 GLN 328 HB3 0.10 0.04 -0.02 -0.04 2.02 2.11 2w03A1 GLN 328 HG2 -0.19 -0.04 -0.03 -0.04 2.40 2.10 2w03A1 GLN 328 HG3 -0.06 -0.05 -0.01 -0.04 2.39 2.23 2w03A1 GLN 328 HE21 0.05 -0.04 -0.01 -0.04 6.97 6.92 2w03A1 GLN 328 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.61 2w03A1 HIS 329 H 0.09 0.76 0.18 -0.55 8.41 8.90 2w03A1 HIS 329 HA 0.03 0.10 0.77 -0.75 4.63 4.78 2w03A1 HIS 329 HB2 -0.11 0.08 0.12 -0.04 3.26 3.32 2w03A1 HIS 329 HB3 0.07 -0.05 0.12 -0.04 3.20 3.29 2w03A1 HIS 329 HD2 0.19 -0.00 -0.00 -0.04 6.97 7.11 2w03A1 HIS 329 HE1 0.04 -0.03 -0.10 -0.04 7.75 7.61 2w03A1 ALA 330 H 0.02 0.19 -0.23 -0.55 8.40 7.84 2w03A1 ALA 330 HA 0.04 0.09 0.28 -0.75 4.34 3.99 2w03A1 ALA 330 HB3 0.01 0.03 0.04 -0.04 1.41 1.46 2w03A1 ASP 331 H 0.03 0.12 -0.17 -0.55 8.40 7.84 2w03A1 ASP 331 HA 0.02 0.04 0.25 -0.75 4.63 4.18 2w03A1 ASP 331 HB2 0.03 0.04 0.02 -0.04 2.71 2.76 2w03A1 ASP 331 HB3 0.02 0.04 0.06 -0.04 2.70 2.77 2w03A1 THR 332 H 0.10 0.24 -0.37 -0.55 8.28 7.70 2w03A1 THR 332 HA 0.06 0.10 0.38 -0.75 4.39 4.18 2w03A1 THR 332 HB 0.06 -0.02 0.16 -0.04 4.32 4.48 2w03A1 THR 332 HG23 0.12 -0.02 0.02 -0.04 1.22 1.30 2w03A1 LEU 333 H 0.07 0.44 -0.49 -0.55 8.37 7.85 2w03A1 LEU 333 HA 0.10 0.20 0.79 -0.75 4.35 4.68 2w03A1 LEU 333 HB2 0.04 0.08 0.05 -0.04 1.64 1.77 2w03A1 LEU 333 HB3 0.03 -0.10 0.10 -0.04 1.64 1.63 2w03A1 LEU 333 HG 0.09 0.33 -0.28 -0.04 1.64 1.74 2w03A1 LEU 333 HD13 -0.04 -0.04 -0.36 -0.04 0.93 0.45 2w03A1 LEU 333 HD23 -0.03 0.03 -0.24 -0.04 0.89 0.61 2w03A1 GLY 334 H 0.04 0.30 -0.10 -0.55 8.43 8.13 2w03A1 GLY 334 HA2 0.02 0.05 0.26 -0.51 4.01 3.82 2w03A1 GLY 334 HA3 0.03 0.10 0.10 -0.51 4.01 3.72 2w03A1 GLY 335 H 0.02 0.04 -0.52 -0.55 8.43 7.43 2w03A1 GLY 335 HA2 -0.00 -0.03 0.16 -0.51 4.01 3.63 2w03A1 GLY 335 HA3 -0.02 0.16 0.46 -0.51 4.01 4.10 2w03A1 LEU 336 H 0.02 0.12 -0.10 -0.55 8.37 7.86 2w03A1 LEU 336 HA -0.00 0.04 0.20 -0.75 4.35 3.84 2w03A1 LEU 336 HB2 0.04 0.12 0.08 -0.04 1.64 1.84 2w03A1 LEU 336 HB3 0.04 -0.05 0.07 -0.04 1.64 1.66 2w03A1 LEU 336 HG 0.07 -0.06 -0.52 -0.04 1.64 1.09 2w03A1 LEU 336 HD13 0.08 0.00 -0.12 -0.04 0.93 0.85 2w03A1 LEU 336 HD23 0.16 -0.01 -0.12 -0.04 0.89 0.89 2w03A1 VAL 337 H -0.02 0.28 0.18 -0.55 8.24 8.13 2w03A1 VAL 337 HA 0.00 0.12 0.79 -0.75 4.13 4.28 2w03A1 VAL 337 HB -0.06 0.01 0.06 -0.04 2.12 2.09 2w03A1 VAL 337 HG13 -0.07 -0.04 -0.17 -0.04 0.97 0.65 2w03A1 VAL 337 HG23 -0.03 0.07 -0.09 -0.04 0.95 0.86 2w03A1 ALA 338 H 0.02 0.27 0.11 -0.55 8.40 8.25 2w03A1 ALA 338 HA -0.04 0.35 1.01 -0.75 4.34 4.91 2w03A1 ALA 338 HB3 0.07 0.01 -0.14 -0.04 1.41 1.31 2w03A1 ALA 339 H -0.08 0.48 0.28 -0.55 8.40 8.53 2w03A1 ALA 339 HA 0.04 0.03 0.74 -0.75 4.34 4.39 2w03A1 ALA 339 HB3 0.03 -0.01 0.11 -0.04 1.41 1.50 2w03A1 ALA 340 H 0.06 0.09 0.21 -0.55 8.40 8.21 2w03A1 ALA 340 HA 0.10 0.09 0.43 -0.75 4.34 4.21 2w03A1 ALA 340 HB3 0.09 0.00 0.12 -0.04 1.41 1.58 2w03A1 GLU 341 H 0.06 0.18 0.03 -0.55 8.60 8.32 2w03A1 GLU 341 HA -0.05 0.40 0.60 -0.75 4.29 4.49 2w03A1 GLU 341 HB2 -0.27 -0.03 0.16 -0.04 2.09 1.90 2w03A1 GLU 341 HB3 -0.07 0.01 0.12 -0.04 1.99 2.01 2w03A1 GLU 341 HG2 -0.23 0.07 0.05 -0.04 2.34 2.19 2w03A1 GLU 341 HG3 -0.73 0.11 -0.11 -0.04 2.34 1.56 2w03A1 PRO 342 HA 0.10 0.09 0.33 -0.51 4.44 4.45 2w03A1 PRO 342 HB2 0.10 0.01 0.03 -0.04 2.28 2.39 2w03A1 PRO 342 HB3 0.12 0.04 0.09 -0.04 2.02 2.23 2w03A1 PRO 342 HG2 0.16 0.03 -0.10 -0.04 2.03 2.08 2w03A1 PRO 342 HG3 0.27 0.01 -0.04 -0.04 2.03 2.22 2w03A1 PRO 342 HD2 0.11 0.38 -0.09 -0.04 3.68 4.04 2w03A1 PRO 342 HD3 0.12 -0.08 -0.30 -0.04 3.65 3.35 2w03A1 GLY 343 H 0.05 0.27 -0.18 -0.55 8.43 8.02 2w03A1 GLY 343 HA2 0.07 0.42 1.06 -0.51 4.01 5.05 2w03A1 GLY 343 HA3 0.03 -0.08 0.20 -0.51 4.01 3.65 2w03A1 VAL 344 H 0.12 0.35 0.31 -0.55 8.24 8.47 2w03A1 VAL 344 HA 0.16 0.29 1.14 -0.75 4.13 4.97 2w03A1 VAL 344 HB 0.07 -0.10 0.15 -0.04 2.12 2.21 2w03A1 VAL 344 HG13 0.03 0.09 -0.02 -0.04 0.97 1.03 2w03A1 VAL 344 HG23 0.09 -0.05 -0.22 -0.04 0.95 0.73 2w03A1 VAL 345 H -0.16 0.65 0.41 -0.55 8.24 8.60 2w03A1 VAL 345 HA -0.03 0.37 1.15 -0.75 4.13 4.87 2w03A1 VAL 345 HB -0.20 -0.07 -0.17 -0.04 2.12 1.64 2w03A1 VAL 345 HG13 -0.80 0.01 -0.07 -0.04 0.97 0.07 2w03A1 VAL 345 HG23 -0.06 -0.01 -0.13 -0.04 0.95 0.71 2w03A1 SER 346 H 0.04 0.58 0.38 -0.55 8.46 8.91 2w03A1 SER 346 HA -0.04 0.24 0.36 -0.75 4.49 4.29 2w03A1 SER 346 HB2 -0.07 -0.06 0.11 -0.04 3.95 3.89 2w03A1 SER 346 HB3 -0.06 0.08 0.00 -0.04 3.93 3.91 2w03A1 TRP 347 H 0.14 0.21 0.03 -0.55 7.97 7.80 2w03A1 TRP 347 HA 0.07 0.40 0.73 -0.75 4.62 5.07 2w03A1 TRP 347 HB2 -0.05 -0.01 -0.32 -0.04 3.23 2.81 2w03A1 TRP 347 HB3 -0.07 -0.01 -0.14 -0.04 3.23 2.97 2w03A1 TRP 347 HD1 -0.03 -0.02 -0.36 -0.04 7.22 6.77 2w03A1 TRP 347 HE1 -0.07 0.26 0.03 -0.04 10.20 10.38 2w03A1 TRP 347 HE3 -0.02 -0.00 -0.42 -0.04 7.59 7.10 2w03A1 TRP 347 HZ2 -0.09 -0.00 -0.05 -0.04 7.44 7.25 2w03A1 TRP 347 HZ3 -0.39 -0.03 -0.15 -0.04 7.13 6.52 2w03A1 TRP 347 HH2 -0.16 -0.03 -0.11 -0.04 7.19 6.85 2w03A1 SER 348 H -1.41 0.48 0.11 -0.55 8.46 7.10 2w03A1 SER 348 HA -0.97 0.04 0.44 -0.75 4.49 3.25 2w03A1 SER 348 HB2 -0.30 -0.09 0.03 -0.04 3.95 3.55 2w03A1 SER 348 HB3 -0.20 0.08 -0.06 -0.04 3.93 3.71 2w03A1 PRO 349 HA -0.66 0.05 0.29 -0.51 4.44 3.61 2w03A1 PRO 349 HB2 -0.24 -0.21 -0.01 -0.04 2.28 1.77 2w03A1 PRO 349 HB3 -0.15 0.08 0.07 -0.04 2.02 1.97 2w03A1 PRO 349 HG2 -0.36 -0.02 0.02 -0.04 2.03 1.63 2w03A1 PRO 349 HG3 -0.45 0.10 0.03 -0.04 2.03 1.66 2w03A1 PRO 349 HD2 -0.88 0.06 0.08 -0.04 3.68 2.90 2w03A1 PRO 349 HD3 -1.93 0.17 0.09 -0.04 3.65 1.94 2w03A1 ALA 350 H -0.17 0.09 0.14 -0.55 8.40 7.91 2w03A1 ALA 350 HA -0.18 0.23 0.33 -0.75 4.34 3.96 2w03A1 ALA 350 HB3 -0.06 -0.03 0.09 -0.04 1.41 1.37 2w03A1 ALA 351 H -0.08 -0.01 -0.10 -0.55 8.40 7.66 2w03A1 ALA 351 HA -0.10 0.39 0.17 -0.75 4.34 4.04 2w03A1 ALA 351 HB3 -0.04 0.00 0.04 -0.04 1.41 1.37 2w03A1 ALA 352 H -0.13 0.14 -0.35 -0.55 8.40 7.51 2w03A1 ALA 352 HA -0.03 -0.03 0.40 -0.75 4.34 3.92 2w03A1 ALA 352 HB3 -0.07 0.01 -0.01 -0.04 1.41 1.29 2w03A1 GLY 353 H -0.03 0.09 0.21 -0.55 8.43 8.16 2w03A1 GLY 353 HA2 -0.07 0.28 0.84 -0.51 4.01 4.55 2w03A1 GLY 353 HA3 -0.05 0.04 0.36 -0.51 4.01 3.85 2w03A1 GLU 354 H -0.12 0.24 0.15 -0.55 8.60 8.32 2w03A1 GLU 354 HA -0.22 -0.02 -0.11 -0.75 4.29 3.19 2w03A1 GLU 354 HB2 -0.71 0.01 0.07 -0.04 2.09 1.42 2w03A1 GLU 354 HB3 -0.24 0.09 0.13 -0.04 1.99 1.94 2w03A1 GLU 354 HG2 -0.18 0.01 0.04 -0.04 2.34 2.16 2w03A1 GLU 354 HG3 -0.33 0.03 -0.23 -0.04 2.34 1.77 2w03A1 LEU 355 H -0.11 0.12 -0.09 -0.55 8.37 7.74 2w03A1 LEU 355 HA -0.10 0.08 0.56 -0.75 4.35 4.13 2w03A1 LEU 355 HB2 -0.05 -0.01 0.13 -0.04 1.64 1.67 2w03A1 LEU 355 HB3 -0.04 0.00 0.09 -0.04 1.64 1.66 2w03A1 LEU 355 HG -0.00 0.01 -0.02 -0.04 1.64 1.59 2w03A1 LEU 355 HD13 0.04 0.00 0.11 -0.04 0.93 1.03 2w03A1 LEU 355 HD23 -0.01 0.01 0.02 -0.04 0.89 0.87 2w03A1 ASP 356 H -0.01 0.49 0.05 -0.55 8.40 8.38 2w03A1 ASP 356 HA 0.19 0.07 0.55 -0.75 4.63 4.69 2w03A1 ASP 356 HB2 0.08 -0.01 0.10 -0.04 2.71 2.84 2w03A1 ASP 356 HB3 0.30 -0.00 -0.04 -0.04 2.70 2.93 2w03A1 SER 357 H 0.01 0.18 -0.51 -0.55 8.46 7.59 2w03A1 SER 357 HA 0.03 0.04 0.13 -0.75 4.49 3.93 2w03A1 SER 357 HB2 -0.08 0.20 -0.14 -0.04 3.95 3.89 2w03A1 SER 357 HB3 -0.11 -0.17 -0.15 -0.04 3.93 3.47 2w03A1 HIS 358 H -0.05 0.33 -0.34 -0.55 8.41 7.80 2w03A1 HIS 358 HA -0.22 -0.03 0.35 -0.75 4.63 3.97 2w03A1 HIS 358 HB2 -0.11 0.17 0.12 -0.04 3.26 3.40 2w03A1 HIS 358 HB3 -0.12 -0.09 0.01 -0.04 3.20 2.96 2w03A1 HIS 358 HD2 -0.60 -0.04 -0.09 -0.04 6.97 6.20 2w03A1 HIS 358 HE1 -0.89 -0.03 -0.03 -0.04 7.75 6.75 2w03A1 TRP 359 H 0.31 0.36 -0.07 -0.55 7.97 8.03 2w03A1 TRP 359 HA 0.05 -0.06 0.30 -0.75 4.62 4.16 2w03A1 TRP 359 HB2 0.01 0.06 0.20 -0.04 3.23 3.46 2w03A1 TRP 359 HB3 -0.02 0.01 0.19 -0.04 3.23 3.37 2w03A1 TRP 359 HD1 0.00 -0.00 0.04 -0.04 7.22 7.21 2w03A1 TRP 359 HE1 -0.02 0.01 -0.01 -0.04 10.20 10.13 2w03A1 TRP 359 HE3 -0.69 0.02 -0.16 -0.04 7.59 6.71 2w03A1 TRP 359 HZ2 -0.06 0.02 -0.01 -0.04 7.44 7.35 2w03A1 TRP 359 HZ3 -1.41 -0.02 -0.04 -0.04 7.13 5.63 2w03A1 TRP 359 HH2 -0.30 0.11 0.06 -0.04 7.19 7.02 2w03A1 PHE 360 H 0.48 0.53 -0.26 -0.55 8.34 8.54 2w03A1 PHE 360 HA -0.24 -0.04 0.57 -0.75 4.62 4.15 2w03A1 PHE 360 HB2 0.06 0.12 0.16 -0.04 3.15 3.46 2w03A1 PHE 360 HB3 0.03 0.32 0.25 -0.04 3.06 3.62 2w03A1 PHE 360 HD2 0.39 0.03 -0.11 -0.04 7.28 7.55 2w03A1 PHE 360 HE2 0.39 -0.02 -0.08 -0.04 7.38 7.64 2w03A1 PHE 360 HZ 0.27 -0.02 -0.19 -0.04 7.32 7.34 2w03A1 ARG 361 H 0.03 0.59 0.17 -0.55 8.46 8.71 2w03A1 ARG 361 HA -0.07 -0.08 0.27 -0.75 4.34 3.70 2w03A1 ARG 361 HB2 -0.09 0.04 0.09 -0.04 1.90 1.90 2w03A1 ARG 361 HB3 -0.10 -0.06 0.03 -0.04 1.80 1.62 2w03A1 ARG 361 HG2 -0.35 -0.07 -0.22 -0.04 1.67 0.98 2w03A1 ARG 361 HG3 -0.29 0.10 -0.14 -0.04 1.67 1.30 2w03A1 ARG 361 HD2 -1.43 0.04 -0.17 -0.04 3.22 1.62 2w03A1 ARG 361 HD3 -0.35 -0.07 -0.18 -0.04 3.22 2.58 2w03A1 GLU 362 H -0.19 0.38 -0.76 -0.55 8.60 7.49 2w03A1 GLU 362 HA -0.15 0.32 1.16 -0.75 4.29 4.87 2w03A1 GLU 362 HB2 -0.14 0.28 0.19 -0.04 2.09 2.38 2w03A1 GLU 362 HB3 -0.06 -0.21 0.00 -0.04 1.99 1.68 2w03A1 GLU 362 HG2 -0.25 0.18 -0.01 -0.04 2.34 2.23 2w03A1 GLU 362 HG3 -0.16 -0.04 -0.09 -0.04 2.34 2.01 2w03A1 GLN 363 H -0.47 0.77 0.19 -0.55 8.47 8.41 2w03A1 GLN 363 HA -0.37 0.00 0.65 -0.75 4.36 3.89 2w03A1 GLN 363 HB2 -0.72 0.10 0.28 -0.04 2.15 1.77 2w03A1 GLN 363 HB3 -0.59 -0.07 0.06 -0.04 2.02 1.38 2w03A1 GLN 363 HG2 -1.96 0.39 0.16 -0.04 2.40 0.95 2w03A1 GLN 363 HG3 -1.70 -0.10 0.04 -0.04 2.39 0.60 2w03A1 GLN 363 HE21 -0.23 -0.07 -0.08 -0.04 6.97 6.55 2w03A1 GLN 363 HE22 -0.73 0.09 -0.09 -0.04 7.69 6.92 2w03A1 THR 364 H -0.30 0.49 0.05 -0.55 8.28 7.97 2w03A1 THR 364 HA -0.39 0.15 0.50 -0.75 4.39 3.90 2w03A1 THR 364 HB -0.12 -0.05 0.04 -0.04 4.32 4.15 2w03A1 THR 364 HG23 -0.42 -0.01 -0.13 -0.04 1.22 0.62 2w03A1 GLY 365 H -0.18 0.06 -0.46 -0.55 8.43 7.30 2w03A1 GLY 365 HA2 -0.10 0.03 0.49 -0.51 4.01 3.91 2w03A1 GLY 365 HA3 -0.10 0.01 0.36 -0.51 4.01 3.77 2w03A1 GLY 366 H -0.14 0.67 0.52 -0.55 8.43 8.94 2w03A1 GLY 366 HA2 0.02 0.20 0.86 -0.51 4.01 4.58 2w03A1 GLY 366 HA3 -0.28 -0.02 0.43 -0.51 4.01 3.63 2w03A1 ILE 367 H 0.25 0.42 0.16 -0.55 8.25 8.53 2w03A1 ILE 367 HA 0.24 0.25 1.09 -0.75 4.18 5.00 2w03A1 ILE 367 HB 0.09 0.05 0.17 -0.04 1.89 2.16 2w03A1 ILE 367 HG12 0.06 -0.01 -0.01 -0.04 1.49 1.48 2w03A1 ILE 367 HG13 0.06 0.00 -0.48 -0.04 1.21 0.75 2w03A1 ILE 367 HG23 0.04 -0.04 -0.25 -0.04 0.93 0.64 2w03A1 ILE 367 HD13 0.02 -0.00 -0.10 -0.04 0.88 0.76 2w03A1 LEU 368 H 0.14 0.62 0.25 -0.55 8.37 8.84 2w03A1 LEU 368 HA -0.04 0.32 0.96 -0.75 4.35 4.84 2w03A1 LEU 368 HB2 -0.27 -0.10 0.08 -0.04 1.64 1.30 2w03A1 LEU 368 HB3 -0.28 -0.01 -0.09 -0.04 1.64 1.22 2w03A1 LEU 368 HG -1.41 -0.04 -0.17 -0.04 1.64 -0.01 2w03A1 LEU 368 HD13 -1.07 -0.01 -0.09 -0.04 0.93 -0.28 2w03A1 LEU 368 HD23 -0.71 0.02 -0.23 -0.04 0.89 -0.08 2w03A1 ARG 369 H 0.22 0.39 0.24 -0.55 8.46 8.76 2w03A1 ARG 369 HA 0.09 0.33 0.97 -0.75 4.34 4.97 2w03A1 ARG 369 HB2 0.04 -0.02 0.03 -0.04 1.90 1.92 2w03A1 ARG 369 HB3 0.38 -0.11 0.08 -0.04 1.80 2.12 2w03A1 ARG 369 HG2 0.45 0.13 -0.27 -0.04 1.67 1.93 2w03A1 ARG 369 HG3 0.06 0.27 0.07 -0.04 1.67 2.04 2w03A1 ARG 369 HD2 -0.02 -0.05 -0.07 -0.04 3.22 3.04 2w03A1 ARG 369 HD3 0.06 -0.01 -0.03 -0.04 3.22 3.20 2w03A1 GLU 370 H 0.14 0.37 0.10 -0.55 8.60 8.66 2w03A1 GLU 370 HA -0.04 0.19 0.53 -0.75 4.29 4.22 2w03A1 GLU 370 HB2 0.04 0.03 0.14 -0.04 2.09 2.26 2w03A1 GLU 370 HB3 0.10 -0.14 0.24 -0.04 1.99 2.15 2w03A1 GLU 370 HG2 0.02 -0.07 -0.90 -0.04 2.34 1.35 2w03A1 GLU 370 HG3 -0.06 0.08 -0.08 -0.04 2.34 2.23 2w03A1 ASN 371 H -0.24 0.82 0.34 -0.55 8.53 8.90 2w03A1 ASN 371 HA -0.64 0.03 0.63 -0.75 4.76 4.03 2w03A1 ASN 371 HB2 -0.44 0.09 -0.17 -0.04 2.88 2.32 2w03A1 ASN 371 HB3 -0.32 0.12 0.06 -0.04 2.79 2.61 2w03A1 ASN 371 HD21 -0.12 -0.20 0.06 -0.04 7.03 6.72 2w03A1 ASN 371 HD22 -0.28 0.40 0.17 -0.04 7.74 7.98 2w03A1 PHE 372 H -0.45 0.35 0.11 -0.55 8.34 7.81 2w03A1 PHE 372 HA -0.07 0.09 0.36 -0.75 4.62 4.24 2w03A1 PHE 372 HB2 -0.05 0.03 -0.01 -0.04 3.15 3.08 2w03A1 PHE 372 HB3 -0.02 0.08 0.01 -0.04 3.06 3.08 2w03A1 PHE 372 HD2 -0.00 0.09 -0.24 -0.04 7.28 7.08 2w03A1 PHE 372 HE2 -0.12 0.02 -0.18 -0.04 7.38 7.06 2w03A1 PHE 372 HZ -0.41 0.01 -0.17 -0.04 7.32 6.71 2w03A1 CYS 373 H -0.65 0.13 -0.42 -0.55 8.50 7.01 2w03A1 CYS 373 HA -0.09 0.14 0.27 -0.75 4.58 4.15 2w03A1 CYS 373 HB2 -0.13 0.04 -0.03 -0.04 2.97 2.81 2w03A1 CYS 373 HB3 -0.06 -0.10 0.01 -0.04 2.97 2.78 2w03A1 ARG 374 H -0.13 0.35 -0.39 -0.55 8.46 7.74 2w03A1 ARG 374 HA -0.06 0.06 0.53 -0.75 4.34 4.12 2w03A1 ARG 374 HB2 -0.09 0.06 0.01 -0.04 1.90 1.83 2w03A1 ARG 374 HB3 -0.09 0.00 0.05 -0.04 1.80 1.72 2w03A1 ARG 374 HG2 -0.16 -0.23 0.04 -0.04 1.67 1.28 2w03A1 ARG 374 HG3 -0.19 0.21 0.12 -0.04 1.67 1.77 2w03A1 ARG 374 HD2 -0.11 -0.09 -0.00 -0.04 3.22 2.97 2w03A1 ARG 374 HD3 -0.19 0.11 -0.10 -0.04 3.22 2.99 2w03A1 ARG 375 H -0.01 0.12 -0.17 -0.55 8.46 7.85 2w03A1 ARG 375 HA -0.01 0.11 0.58 -0.75 4.34 4.27 2w03A1 ARG 375 HB2 0.05 0.02 0.10 -0.04 1.90 2.03 2w03A1 ARG 375 HB3 0.02 0.04 -0.02 -0.04 1.80 1.79 2w03A1 ARG 375 HG2 -0.00 0.02 0.02 -0.04 1.67 1.67 2w03A1 ARG 375 HG3 -0.01 -0.06 -0.00 -0.04 1.67 1.57 2w03A1 ARG 375 HD2 0.01 0.04 -0.00 -0.04 3.22 3.22 2w03A1 ARG 375 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.17 2w03A1 THR 376 H 0.03 -0.05 -0.43 -0.55 8.28 7.28 2w03A1 THR 376 HA 0.02 0.28 0.85 -0.75 4.39 4.79 2w03A1 THR 376 HB 0.07 -0.01 -0.03 -0.04 4.32 4.31 2w03A1 THR 376 HG23 0.06 0.00 -0.22 -0.04 1.22 1.02 2w03A1 GLY 377 H -0.00 0.43 -0.06 -0.55 8.43 8.25 2w03A1 GLY 377 HA2 -0.01 0.01 0.44 -0.51 4.01 3.94 2w03A1 GLY 377 HA3 -0.01 0.11 0.23 -0.51 4.01 3.83 2w03A1 ALA 378 H -0.03 0.20 0.18 -0.55 8.40 8.20 2w03A1 ALA 378 HA -0.07 -0.02 0.45 -0.75 4.34 3.95 2w03A1 ALA 378 HB3 -0.21 0.00 0.13 -0.04 1.41 1.29 2w03A1 GLU 379 H -0.06 0.10 -0.19 -0.55 8.60 7.90 2w03A1 GLU 379 HA -0.02 0.22 0.75 -0.75 4.29 4.49 2w03A1 GLU 379 HB2 0.05 -0.01 0.10 -0.04 2.09 2.19 2w03A1 GLU 379 HB3 0.12 0.18 0.27 -0.04 1.99 2.51 2w03A1 GLU 379 HG2 -0.18 -0.12 -0.04 -0.04 2.34 1.96 2w03A1 GLU 379 HG3 0.02 -0.07 0.05 -0.04 2.34 2.30 2w03A1 ARG 380 H 0.04 0.41 -0.15 -0.55 8.46 8.21 2w03A1 ARG 380 HA -0.17 0.14 0.92 -0.75 4.34 4.47 2w03A1 ARG 380 HB2 -0.03 -0.23 0.04 -0.04 1.90 1.64 2w03A1 ARG 380 HB3 -0.00 0.36 0.23 -0.04 1.80 2.34 2w03A1 ARG 380 HG2 -0.15 0.10 0.20 -0.04 1.67 1.78 2w03A1 ARG 380 HG3 -0.21 -0.08 0.19 -0.04 1.67 1.53 2w03A1 ARG 380 HD2 -0.03 0.01 -0.03 -0.04 3.22 3.12 2w03A1 ARG 380 HD3 -0.05 -0.04 -0.04 -0.04 3.22 3.05 2w03A1 SER 381 H 0.13 0.09 -0.00 -0.55 8.46 8.13 2w03A1 SER 381 HA 0.19 0.47 1.14 -0.75 4.49 5.53 2w03A1 SER 381 HB2 0.15 -0.07 -0.20 -0.04 3.95 3.80 2w03A1 SER 381 HB3 0.11 0.03 -0.15 -0.04 3.93 3.89 2w03A1 ILE 382 H 0.08 0.67 0.25 -0.55 8.25 8.71 2w03A1 ILE 382 HA 0.09 0.10 0.77 -0.75 4.18 4.39 2w03A1 ILE 382 HB -0.17 -0.04 -0.02 -0.04 1.89 1.63 2w03A1 ILE 382 HG12 -0.21 0.16 -0.08 -0.04 1.49 1.32 2w03A1 ILE 382 HG13 0.02 0.00 -0.57 -0.04 1.21 0.62 2w03A1 ILE 382 HG23 -0.24 0.01 -0.23 -0.04 0.93 0.43 2w03A1 ILE 382 HD13 -0.31 0.01 -0.23 -0.04 0.88 0.31 2w03A1 MET 383 H 0.03 0.15 0.06 -0.55 8.47 8.16 2w03A1 MET 383 HA 0.05 0.15 0.55 -0.75 4.52 4.51 2w03A1 MET 383 HB2 0.09 -0.01 0.04 -0.04 2.15 2.23 2w03A1 MET 383 HB3 -0.09 -0.01 0.01 -0.04 2.03 1.90 2w03A1 MET 383 HG2 0.01 0.23 0.10 -0.04 2.63 2.93 2w03A1 MET 383 HG3 0.02 -0.04 0.03 -0.04 2.56 2.52 2w03A1 MET 383 HE3 -0.13 0.04 -0.00 -0.04 2.10 1.96 2w03A1 ALA 384 H -0.04 0.85 0.40 -0.55 8.40 9.06 2w03A1 ALA 384 HA -0.33 0.01 0.20 -0.75 4.34 3.46 2w03A1 ALA 384 HB3 -0.04 0.06 0.05 -0.04 1.41 1.45 2w03A1 GLY 385 H -0.09 0.44 -0.10 -0.55 8.43 8.12 2w03A1 GLY 385 HA2 -0.07 0.04 0.18 -0.51 4.01 3.65 2w03A1 GLY 385 HA3 -0.08 -0.02 0.12 -0.51 4.01 3.52 2w03A1 THR 386 H -0.15 0.14 -0.35 -0.55 8.28 7.36 2w03A1 THR 386 HA -0.15 0.05 0.65 -0.75 4.39 4.18 2w03A1 THR 386 HB -0.20 0.10 -0.01 -0.04 4.32 4.16 2w03A1 THR 386 HG23 -0.28 0.00 -0.14 -0.04 1.22 0.76 2w03A1 LEU 387 H -0.32 0.46 -0.09 -0.55 8.37 7.87 2w03A1 LEU 387 HA -0.39 -0.04 0.30 -0.75 4.35 3.46 2w03A1 LEU 387 HB2 -0.50 -0.03 -0.11 -0.04 1.64 0.97 2w03A1 LEU 387 HB3 -1.37 0.08 0.05 -0.04 1.64 0.36 2w03A1 LEU 387 HG -0.71 -0.01 -0.12 -0.04 1.64 0.75 2w03A1 LEU 387 HD13 -0.51 -0.01 -0.01 -0.04 0.93 0.35 2w03A1 LEU 387 HD23 -0.19 -0.01 -0.08 -0.04 0.89 0.57 2w03A1 PHE 388 H -0.27 0.42 -0.43 -0.55 8.34 7.51 2w03A1 PHE 388 HA -0.08 0.08 0.74 -0.75 4.62 4.61 2w03A1 PHE 388 HB2 -0.06 0.02 -0.09 -0.04 3.15 2.98 2w03A1 PHE 388 HB3 -0.04 0.06 0.05 -0.04 3.06 3.09 2w03A1 PHE 388 HD2 -0.11 0.03 -0.17 -0.04 7.28 6.99 2w03A1 PHE 388 HE2 0.06 -0.01 -0.09 -0.04 7.38 7.30 2w03A1 PHE 388 HZ -0.84 -0.01 -0.07 -0.04 7.32 6.35 2w03A1 ALA 389 H -0.03 0.42 -0.43 -0.55 8.40 7.81 2w03A1 ALA 389 HA 0.08 0.14 0.68 -0.75 4.34 4.49 2w03A1 ALA 389 HB3 0.03 0.06 0.15 -0.04 1.41 1.61 2w03A1 ARG 390 H 0.12 0.16 0.11 -0.55 8.46 8.30 2w03A1 ARG 390 HA 0.10 0.04 0.43 -0.75 4.34 4.16 2w03A1 ARG 390 HB2 -0.10 0.03 0.05 -0.04 1.90 1.83 2w03A1 ARG 390 HB3 0.03 -0.13 -0.21 -0.04 1.80 1.45 2w03A1 ARG 390 HG2 0.04 -0.02 -0.00 -0.04 1.67 1.64 2w03A1 ARG 390 HG3 -0.03 0.04 -0.03 -0.04 1.67 1.61 2w03A1 ARG 390 HD2 0.11 0.08 -0.16 -0.04 3.22 3.21 2w03A1 ARG 390 HD3 0.09 -0.06 -0.23 -0.04 3.22 2.98 2w03A1 GLY 391 H 0.15 0.46 0.14 -0.55 8.43 8.63 2w03A1 GLY 391 HA2 0.46 0.17 0.54 -0.51 4.01 4.67 2w03A1 GLY 391 HA3 0.24 0.12 0.46 -0.51 4.01 4.32 2w03A1 VAL 392 H 0.24 0.25 0.18 -0.55 8.24 8.36 2w03A1 VAL 392 HA 0.02 0.08 0.38 -0.75 4.13 3.85 2w03A1 VAL 392 HB -0.01 -0.02 0.10 -0.04 2.12 2.15 2w03A1 VAL 392 HG13 -0.12 0.00 -0.06 -0.04 0.97 0.75 2w03A1 VAL 392 HG23 -0.45 0.04 0.01 -0.04 0.95 0.51 2w03A1 ASP 393 H 0.09 0.00 -0.41 -0.55 8.40 7.54 2w03A1 ASP 393 HA 0.03 0.21 0.75 -0.75 4.63 4.87 2w03A1 ASP 393 HB2 0.02 0.04 0.08 -0.04 2.71 2.82 2w03A1 ASP 393 HB3 0.02 0.01 0.01 -0.04 2.70 2.70 2w03A1 LEU 394 H 0.11 0.65 -0.30 -0.55 8.37 8.28 2w03A1 LEU 394 HA -0.04 0.03 0.21 -0.75 4.35 3.79 2w03A1 LEU 394 HB2 -0.01 0.19 0.13 -0.04 1.64 1.91 2w03A1 LEU 394 HB3 -0.05 -0.02 0.16 -0.04 1.64 1.68 2w03A1 LEU 394 HG -0.03 -0.01 -0.32 -0.04 1.64 1.24 2w03A1 LEU 394 HD13 -0.13 0.00 0.00 -0.04 0.93 0.76 2w03A1 LEU 394 HD23 -0.31 0.03 -0.05 -0.04 0.89 0.52 2w03A1 GLN 395 H 0.08 0.03 -0.17 -0.55 8.47 7.86 2w03A1 GLN 395 HA 0.03 0.27 0.74 -0.75 4.36 4.65 2w03A1 GLN 395 HB2 0.05 -0.17 -0.07 -0.04 2.15 1.92 2w03A1 GLN 395 HB3 0.03 0.04 -0.10 -0.04 2.02 1.94 2w03A1 GLN 395 HG2 0.02 0.23 -0.45 -0.04 2.40 2.16 2w03A1 GLN 395 HG3 0.02 -0.08 -0.10 -0.04 2.39 2.19 2w03A1 GLN 395 HE21 -0.02 0.00 -0.01 -0.04 6.97 6.90 2w03A1 GLN 395 HE22 -0.00 -0.08 -0.03 -0.04 7.69 7.54 2w03A1 PRO 396 HA 0.07 0.25 0.32 -0.51 4.44 4.57 2w03A1 PRO 396 HB2 0.02 -0.06 0.18 -0.04 2.28 2.38 2w03A1 PRO 396 HB3 0.06 0.09 0.08 -0.04 2.02 2.22 2w03A1 PRO 396 HG2 0.07 0.14 0.16 -0.04 2.03 2.36 2w03A1 PRO 396 HG3 0.14 0.06 0.04 -0.04 2.03 2.23 2w03A1 PRO 396 HD2 0.01 0.07 0.16 -0.04 3.68 3.88 2w03A1 PRO 396 HD3 0.05 0.19 0.15 -0.04 3.65 4.00 2w03A1 MET 397 H 0.05 0.66 0.36 -0.55 8.47 9.00 2w03A1 MET 397 HA 0.06 -0.02 0.30 -0.75 4.52 4.10 2w03A1 MET 397 HB2 -0.02 0.21 0.14 -0.04 2.15 2.43 2w03A1 MET 397 HB3 0.02 -0.09 0.05 -0.04 2.03 1.96 2w03A1 MET 397 HG2 0.10 0.01 0.09 -0.04 2.63 2.78 2w03A1 MET 397 HG3 0.10 -0.08 0.11 -0.04 2.56 2.66 2w03A1 MET 397 HE3 -0.10 0.01 -0.05 -0.04 2.10 1.91 2w03A1 ILE 398 H 0.00 0.22 -0.18 -0.55 8.25 7.75 2w03A1 ILE 398 HA -0.06 0.03 0.36 -0.75 4.18 3.75 2w03A1 ILE 398 HB 0.03 0.31 0.12 -0.04 1.89 2.31 2w03A1 ILE 398 HG12 -0.19 0.01 -0.07 -0.04 1.49 1.20 2w03A1 ILE 398 HG13 -0.34 -0.04 -0.18 -0.04 1.21 0.61 2w03A1 ILE 398 HG23 -0.02 -0.01 -0.17 -0.04 0.93 0.68 2w03A1 ILE 398 HD13 -0.39 -0.02 0.00 -0.04 0.88 0.43 2w03A1 GLN 399 H -0.02 0.37 -0.35 -0.55 8.47 7.93 2w03A1 GLN 399 HA -0.08 0.04 0.37 -0.75 4.36 3.93 2w03A1 GLN 399 HB2 -0.01 -0.07 0.14 -0.04 2.15 2.16 2w03A1 GLN 399 HB3 -0.04 -0.03 0.07 -0.04 2.02 1.97 2w03A1 GLN 399 HG2 -0.03 -0.07 0.07 -0.04 2.40 2.33 2w03A1 GLN 399 HG3 -0.02 0.01 0.09 -0.04 2.39 2.43 2w03A1 GLN 399 HE21 -0.07 0.41 0.27 -0.04 6.97 7.55 2w03A1 GLN 399 HE22 -0.05 0.03 0.09 -0.04 7.69 7.71 2w03A1 THR 400 H 0.03 0.25 -0.01 -0.55 8.28 7.99 2w03A1 THR 400 HA 0.01 0.01 0.29 -0.75 4.39 3.94 2w03A1 THR 400 HB 0.03 -0.02 0.02 -0.04 4.32 4.31 2w03A1 THR 400 HG23 0.01 0.00 0.00 -0.04 1.22 1.20 2w03A1 PHE 401 H 0.17 0.46 -0.44 -0.55 8.34 7.98 2w03A1 PHE 401 HA 0.03 -0.00 0.43 -0.75 4.62 4.33 2w03A1 PHE 401 HB2 -0.00 -0.00 -0.01 -0.04 3.15 3.09 2w03A1 PHE 401 HB3 -0.06 0.20 0.09 -0.04 3.06 3.25 2w03A1 PHE 401 HD2 -0.00 0.01 -0.13 -0.04 7.28 7.11 2w03A1 PHE 401 HE2 0.07 0.03 -0.14 -0.04 7.38 7.30 2w03A1 PHE 401 HZ -0.53 -0.03 -0.11 -0.04 7.32 6.61 2w03A1 LEU 402 H 0.04 0.62 -0.01 -0.55 8.37 8.48 2w03A1 LEU 402 HA -0.09 0.03 0.50 -0.75 4.35 4.03 2w03A1 LEU 402 HB2 -0.21 0.13 0.19 -0.04 1.64 1.71 2w03A1 LEU 402 HB3 -0.39 -0.08 -0.00 -0.04 1.64 1.12 2w03A1 LEU 402 HG -0.19 0.24 0.09 -0.04 1.64 1.75 2w03A1 LEU 402 HD13 -0.93 -0.03 -0.04 -0.04 0.93 -0.10 2w03A1 LEU 402 HD23 -0.29 -0.02 -0.04 -0.04 0.89 0.51 2w03A1 ARG 403 H -0.05 0.61 -0.01 -0.55 8.46 8.46 2w03A1 ARG 403 HA -0.01 0.10 0.20 -0.75 4.34 3.87 2w03A1 ARG 403 HB2 -0.02 0.07 0.01 -0.04 1.90 1.91 2w03A1 ARG 403 HB3 -0.01 0.04 -0.10 -0.04 1.80 1.69 2w03A1 ARG 403 HG2 -0.00 0.10 -0.31 -0.04 1.67 1.42 2w03A1 ARG 403 HG3 -0.02 -0.11 0.01 -0.04 1.67 1.50 2w03A1 ARG 403 HD2 -0.01 -0.09 -0.06 -0.04 3.22 3.03 2w03A1 ARG 403 HD3 -0.01 -0.02 -0.06 -0.04 3.22 3.09 2w03A1 THR 404 H -0.06 0.30 -0.65 -0.55 8.28 7.32 2w03A1 THR 404 HA -0.04 0.14 0.56 -0.75 4.39 4.29 2w03A1 THR 404 HB -0.16 -0.07 -0.02 -0.04 4.32 4.04 2w03A1 THR 404 HG23 -0.04 -0.02 -0.03 -0.04 1.22 1.09 2w03A1 HIS 405 H -0.05 0.33 -0.12 -0.55 8.41 8.03 2w03A1 HIS 405 HA -0.04 0.04 0.57 -0.75 4.63 4.44 2w03A1 HIS 405 HB2 -0.10 0.05 0.15 -0.04 3.26 3.32 2w03A1 HIS 405 HB3 0.13 0.08 -0.10 -0.04 3.20 3.26 2w03A1 HIS 405 HD2 -2.07 0.13 -0.08 -0.04 6.97 4.91 2w03A1 HIS 405 HE1 0.10 -0.01 0.01 -0.04 7.75 7.81 2w03A1 TYR 406 H 0.25 0.57 -0.28 -0.55 8.29 8.28 2w03A1 TYR 406 HA 0.05 0.13 0.73 -0.75 4.56 4.71 2w03A1 TYR 406 HB2 0.02 0.19 -0.03 -0.04 3.06 3.20 2w03A1 TYR 406 HB3 0.04 -0.11 0.11 -0.04 2.98 2.98 2w03A1 TYR 406 HD2 0.09 -0.07 -0.12 -0.04 7.15 7.01 2w03A1 TYR 406 HE2 0.20 -0.05 -0.06 -0.04 6.85 6.89 2w03A1 GLY 407 H 0.06 0.25 -0.60 -0.55 8.43 7.58 2w03A1 GLY 407 HA2 0.01 -0.00 0.33 -0.51 4.01 3.85 2w03A1 GLY 407 HA3 0.03 -0.05 0.36 -0.51 4.01 3.85 2w03A1 GLU 408 H 0.07 0.48 0.25 -0.55 8.60 8.85 2w03A1 GLU 408 HA 0.02 0.04 0.58 -0.75 4.29 4.17 2w03A1 GLU 408 HB2 0.03 -0.11 0.14 -0.04 2.09 2.12 2w03A1 GLU 408 HB3 0.03 -0.07 0.10 -0.04 1.99 2.01 2w03A1 GLU 408 HG2 0.09 0.18 0.04 -0.04 2.34 2.61 2w03A1 GLU 408 HG3 0.05 0.51 -0.34 -0.04 2.34 2.52 2w03A1 ALA 409 H 0.01 0.03 0.13 -0.55 8.40 8.02 2w03A1 ALA 409 HA -0.00 0.07 0.54 -0.75 4.34 4.20 2w03A1 ALA 409 HB3 -0.00 -0.00 0.06 -0.04 1.41 1.42 2w03A1 LEU 410 H -0.03 0.15 0.10 -0.55 8.37 8.04 2w03A1 LEU 410 HA 0.03 0.15 0.84 -0.75 4.35 4.61 2w03A1 LEU 410 HB2 -0.08 -0.00 0.06 -0.04 1.64 1.57 2w03A1 LEU 410 HB3 -0.04 -0.07 -0.01 -0.04 1.64 1.48 2w03A1 LEU 410 HG -0.05 0.15 -0.18 -0.04 1.64 1.51 2w03A1 LEU 410 HD13 -0.13 -0.03 -0.17 -0.04 0.93 0.56 2w03A1 LEU 410 HD23 -0.51 -0.00 -0.11 -0.04 0.89 0.22 2w03A1 ASP 411 H 0.04 0.14 0.15 -0.55 8.40 8.19 2w03A1 ASP 411 HA 0.00 0.16 0.47 -0.75 4.63 4.50 2w03A1 ASP 411 HB2 0.02 -0.00 0.14 -0.04 2.71 2.83 2w03A1 ASP 411 HB3 0.03 0.11 0.12 -0.04 2.70 2.92 2w03A1 ASP 412 H -0.00 0.17 0.15 -0.55 8.40 8.17 2w03A1 ASP 412 HA -0.02 0.14 0.36 -0.75 4.63 4.36 2w03A1 ASP 412 HB2 -0.01 -0.06 0.15 -0.04 2.71 2.75 2w03A1 ASP 412 HB3 -0.03 0.05 -0.02 -0.04 2.70 2.66 2w03A1 ASN 413 H -0.00 0.07 -0.22 -0.55 8.53 7.84 2w03A1 ASN 413 HA -0.13 0.08 0.29 -0.75 4.76 4.24 2w03A1 ASN 413 HB2 0.02 -0.00 0.05 -0.04 2.88 2.90 2w03A1 ASN 413 HB3 -0.21 0.06 0.04 -0.04 2.79 2.64 2w03A1 ASN 413 HD21 -0.02 0.03 -0.01 -0.04 7.03 6.99 2w03A1 ASN 413 HD22 -0.00 0.02 -0.00 -0.04 7.74 7.72 2w03A1 ALA 414 H 0.09 0.15 -0.25 -0.55 8.40 7.85 2w03A1 ALA 414 HA 0.39 0.05 0.49 -0.75 4.34 4.53 2w03A1 ALA 414 HB3 0.10 0.04 0.06 -0.04 1.41 1.57 2w03A1 LEU 415 H 0.03 0.40 -0.20 -0.55 8.37 8.05 2w03A1 LEU 415 HA 0.08 0.01 0.30 -0.75 4.35 3.98 2w03A1 LEU 415 HB2 -0.01 0.12 0.10 -0.04 1.64 1.81 2w03A1 LEU 415 HB3 -0.02 -0.02 -0.05 -0.04 1.64 1.51 2w03A1 LEU 415 HG -0.05 0.06 -0.12 -0.04 1.64 1.49 2w03A1 LEU 415 HD13 -0.07 0.00 -0.04 -0.04 0.93 0.79 2w03A1 LEU 415 HD23 -0.15 -0.02 -0.02 -0.04 0.89 0.66 2w03A1 LEU 416 H 0.01 0.46 -0.09 -0.55 8.37 8.20 2w03A1 LEU 416 HA 0.13 0.05 0.50 -0.75 4.35 4.27 2w03A1 LEU 416 HB2 -0.14 0.02 0.04 -0.04 1.64 1.52 2w03A1 LEU 416 HB3 -0.03 0.00 -0.07 -0.04 1.64 1.50 2w03A1 LEU 416 HG -0.05 0.03 -0.04 -0.04 1.64 1.54 2w03A1 LEU 416 HD13 -0.08 -0.03 -0.10 -0.04 0.93 0.67 2w03A1 LEU 416 HD23 -0.04 0.00 -0.07 -0.04 0.89 0.74 2w03A1 TYR 417 H 0.03 0.58 -0.15 -0.55 8.29 8.20 2w03A1 TYR 417 HA 0.09 0.00 0.46 -0.75 4.56 4.36 2w03A1 TYR 417 HB2 0.16 0.21 0.30 -0.04 3.06 3.69 2w03A1 TYR 417 HB3 0.13 -0.04 0.02 -0.04 2.98 3.05 2w03A1 TYR 417 HD2 0.08 -0.03 -0.04 -0.04 7.15 7.12 2w03A1 TYR 417 HE2 0.05 -0.05 -0.06 -0.04 6.85 6.75 2w03A1 TRP 418 H 0.44 0.72 0.02 -0.55 7.97 8.59 2w03A1 TRP 418 HA 0.16 0.02 0.27 -0.75 4.62 4.31 2w03A1 TRP 418 HB2 0.02 0.04 0.08 -0.04 3.23 3.32 2w03A1 TRP 418 HB3 0.07 0.03 0.16 -0.04 3.23 3.45 2w03A1 TRP 418 HD1 0.11 -0.03 -0.06 -0.04 7.22 7.20 2w03A1 TRP 418 HE1 0.18 0.45 0.08 -0.04 10.20 10.87 2w03A1 TRP 418 HE3 0.09 0.03 -0.20 -0.04 7.59 7.48 2w03A1 TRP 418 HZ2 0.07 0.01 -0.05 -0.04 7.44 7.43 2w03A1 TRP 418 HZ3 -0.17 -0.01 -0.07 -0.04 7.13 6.84 2w03A1 TRP 418 HH2 -0.01 -0.02 -0.07 -0.04 7.19 7.05 2w03A1 PHE 419 H 0.61 0.65 -0.02 -0.55 8.34 9.02 2w03A1 PHE 419 HA 0.33 -0.04 0.35 -0.75 4.62 4.51 2w03A1 PHE 419 HB2 0.14 0.03 0.12 -0.04 3.15 3.39 2w03A1 PHE 419 HB3 0.08 0.12 0.10 -0.04 3.06 3.32 2w03A1 PHE 419 HD2 -0.00 0.04 -0.06 -0.04 7.28 7.22 2w03A1 PHE 419 HE2 -0.14 0.05 -0.04 -0.04 7.38 7.21 2w03A1 PHE 419 HZ -0.32 -0.01 -0.09 -0.04 7.32 6.85 2w03A1 ASP 420 H 0.13 0.54 -0.73 -0.55 8.40 7.79 2w03A1 ASP 420 HA -0.33 -0.04 0.42 -0.75 4.63 3.93 2w03A1 ASP 420 HB2 0.10 0.33 0.19 -0.04 2.71 3.29 2w03A1 ASP 420 HB3 0.07 0.04 0.08 -0.04 2.70 2.85 2w03A1 ASP 421 H -0.12 0.63 0.07 -0.55 8.40 8.44 2w03A1 ASP 421 HA -0.11 0.08 0.76 -0.75 4.63 4.60 2w03A1 ASP 421 HB2 -0.17 0.07 0.20 -0.04 2.71 2.76 2w03A1 ASP 421 HB3 -0.16 0.07 0.03 -0.04 2.70 2.60 2w03A1 TYR 422 H -0.36 0.45 0.04 -0.55 8.29 7.86 2w03A1 TYR 422 HA -0.35 0.03 0.37 -0.75 4.56 3.85 2w03A1 TYR 422 HB2 -0.88 0.05 0.05 -0.04 3.06 2.23 2w03A1 TYR 422 HB3 -0.41 0.16 0.14 -0.04 2.98 2.84 2w03A1 TYR 422 HD2 -0.20 0.02 -0.07 -0.04 7.15 6.85 2w03A1 TYR 422 HE2 0.24 -0.02 -0.10 -0.04 6.85 6.94 2w03A1 GLN 423 H -0.36 0.58 -0.08 -0.55 8.47 8.06 2w03A1 GLN 423 HA -0.40 -0.02 0.26 -0.75 4.36 3.45 2w03A1 GLN 423 HB2 -0.26 -0.06 0.08 -0.04 2.15 1.87 2w03A1 GLN 423 HB3 -0.43 -0.00 0.09 -0.04 2.02 1.63 2w03A1 GLN 423 HG2 -1.49 0.01 -0.00 -0.04 2.40 0.87 2w03A1 GLN 423 HG3 -0.57 0.05 0.18 -0.04 2.39 2.01 2w03A1 GLN 423 HE21 -0.09 0.03 -0.05 -0.04 6.97 6.83 2w03A1 GLN 423 HE22 -0.23 -0.00 -0.01 -0.04 7.69 7.41 2w03A1 THR 424 H -0.22 0.41 -0.32 -0.55 8.28 7.59 2w03A1 THR 424 HA -0.11 -0.04 0.52 -0.75 4.39 4.01 2w03A1 THR 424 HB -0.12 0.18 0.09 -0.04 4.32 4.43 2w03A1 THR 424 HG23 -0.06 -0.03 0.01 -0.04 1.22 1.11 2w03A1 ARG 425 H -0.26 0.54 -0.33 -0.55 8.46 7.85 2w03A1 ARG 425 HA -0.13 0.10 0.18 -0.75 4.34 3.74 2w03A1 ARG 425 HB2 -0.27 0.07 -0.05 -0.04 1.90 1.61 2w03A1 ARG 425 HB3 -0.15 -0.13 0.05 -0.04 1.80 1.54 2w03A1 ARG 425 HG2 -0.11 -0.03 -0.04 -0.04 1.67 1.45 2w03A1 ARG 425 HG3 -0.15 0.04 0.02 -0.04 1.67 1.54 2w03A1 ARG 425 HD2 -0.17 0.08 -0.29 -0.04 3.22 2.80 2w03A1 ARG 425 HD3 -0.14 -0.18 -0.45 -0.04 3.22 2.41 2w03A1 LEU 426 H -0.36 0.18 -0.13 -0.55 8.37 7.52 2w03A1 LEU 426 HA -0.24 0.16 0.85 -0.75 4.35 4.37 2w03A1 LEU 426 HB2 -0.54 -0.01 0.02 -0.04 1.64 1.06 2w03A1 LEU 426 HB3 -0.45 -0.01 0.08 -0.04 1.64 1.22 2w03A1 LEU 426 HG -0.32 -0.02 -0.25 -0.04 1.64 1.01 2w03A1 LEU 426 HD13 -0.29 0.01 0.02 -0.04 0.93 0.63 2w03A1 LEU 426 HD23 -0.75 -0.01 -0.03 -0.04 0.89 0.06 2w03A1 LEU 427 H -0.18 0.57 -0.01 -0.55 8.37 8.21 2w03A1 LEU 427 HA -0.07 -0.01 0.38 -0.75 4.35 3.89 2w03A1 LEU 427 HB2 -0.04 0.13 0.18 -0.04 1.64 1.87 2w03A1 LEU 427 HB3 0.05 -0.08 -0.01 -0.04 1.64 1.56 2w03A1 LEU 427 HG -0.13 0.10 0.11 -0.04 1.64 1.68 2w03A1 LEU 427 HD13 0.10 -0.02 -0.02 -0.04 0.93 0.94 2w03A1 LEU 427 HD23 -0.14 -0.02 -0.06 -0.04 0.89 0.62 2w03A1 ARG 428 H -0.06 0.67 0.11 -0.55 8.46 8.63 2w03A1 ARG 428 HA 0.03 -0.10 0.28 -0.75 4.34 3.81 2w03A1 ARG 428 HB2 -0.04 0.20 0.23 -0.04 1.90 2.25 2w03A1 ARG 428 HB3 -0.00 0.01 0.15 -0.04 1.80 1.92 2w03A1 ARG 428 HG2 0.01 -0.10 0.09 -0.04 1.67 1.63 2w03A1 ARG 428 HG3 -0.02 -0.00 0.15 -0.04 1.67 1.76 2w03A1 ARG 428 HD2 -0.01 -0.08 0.03 -0.04 3.22 3.12 2w03A1 ARG 428 HD3 -0.03 0.05 0.02 -0.04 3.22 3.23 2w03A1 PRO 429 HA 0.03 0.29 0.41 -0.51 4.44 4.66 2w03A1 PRO 429 HB2 -0.01 -0.02 -0.04 -0.04 2.28 2.17 2w03A1 PRO 429 HB3 0.01 -0.09 -0.02 -0.04 2.02 1.87 2w03A1 PRO 429 HG2 -0.07 0.18 0.01 -0.04 2.03 2.12 2w03A1 PRO 429 HG3 -0.04 0.06 -0.19 -0.04 2.03 1.82 2w03A1 PRO 429 HD2 -0.07 0.12 -0.76 -0.04 3.68 2.92 2w03A1 PRO 429 HD3 -0.06 0.14 -0.03 -0.04 3.65 3.66 2w03A1 VAL 430 H -0.01 0.45 -0.12 -0.55 8.24 8.01 2w03A1 VAL 430 HA 0.04 -0.02 0.32 -0.75 4.13 3.72 2w03A1 VAL 430 HB -0.02 0.10 0.19 -0.04 2.12 2.34 2w03A1 VAL 430 HG13 -0.03 -0.04 -0.08 -0.04 0.97 0.78 2w03A1 VAL 430 HG23 -0.07 0.03 0.09 -0.04 0.95 0.95 2w03A1 LEU 431 H 0.10 0.61 -0.10 -0.55 8.37 8.43 2w03A1 LEU 431 HA 0.22 -0.03 0.47 -0.75 4.35 4.25 2w03A1 LEU 431 HB2 0.20 0.20 0.05 -0.04 1.64 2.05 2w03A1 LEU 431 HB3 0.42 -0.06 -0.04 -0.04 1.64 1.92 2w03A1 LEU 431 HG 0.19 0.07 0.05 -0.04 1.64 1.92 2w03A1 LEU 431 HD13 0.38 -0.01 -0.04 -0.04 0.93 1.22 2w03A1 LEU 431 HD23 0.52 -0.03 -0.04 -0.04 0.89 1.31 2w03A1 SER 432 H 0.12 0.56 -0.11 -0.55 8.46 8.49 2w03A1 SER 432 HA 0.14 -0.08 0.50 -0.75 4.49 4.30 2w03A1 SER 432 HB2 0.08 0.05 -0.10 -0.04 3.95 3.94 2w03A1 SER 432 HB3 0.08 0.12 -0.07 -0.04 3.93 4.01 2w03A1 LEU 433 H 0.10 0.77 -0.19 -0.55 8.37 8.50 2w03A1 LEU 433 HA 0.14 -0.03 0.38 -0.75 4.35 4.10 2w03A1 LEU 433 HB2 0.08 0.14 0.18 -0.04 1.64 2.01 2w03A1 LEU 433 HB3 0.06 0.03 0.03 -0.04 1.64 1.71 2w03A1 LEU 433 HG 0.05 0.04 0.04 -0.04 1.64 1.73 2w03A1 LEU 433 HD13 0.11 -0.02 -0.11 -0.04 0.93 0.86 2w03A1 LEU 433 HD23 -0.17 -0.04 -0.03 -0.04 0.89 0.61 2w03A1 PHE 434 H 0.16 0.43 -0.13 -0.55 8.34 8.26 2w03A1 PHE 434 HA -0.07 -0.04 0.35 -0.75 4.62 4.10 2w03A1 PHE 434 HB2 -0.07 0.09 0.14 -0.04 3.15 3.27 2w03A1 PHE 434 HB3 -0.43 0.04 0.21 -0.04 3.06 2.85 2w03A1 PHE 434 HD2 -1.02 0.06 -0.14 -0.04 7.28 6.13 2w03A1 PHE 434 HE2 0.00 -0.07 -0.10 -0.04 7.38 7.18 2w03A1 PHE 434 HZ 0.17 0.06 0.02 -0.04 7.32 7.53 2w03A1 PHE 435 H -0.03 0.65 0.12 -0.55 8.34 8.53 2w03A1 PHE 435 HA -0.21 0.01 0.44 -0.75 4.62 4.12 2w03A1 PHE 435 HB2 0.02 0.06 0.08 -0.04 3.15 3.27 2w03A1 PHE 435 HB3 -0.05 0.11 -0.02 -0.04 3.06 3.06 2w03A1 PHE 435 HD2 0.04 0.11 0.03 -0.04 7.28 7.42 2w03A1 PHE 435 HE2 0.07 -0.06 -0.00 -0.04 7.38 7.35 2w03A1 PHE 435 HZ -0.93 -0.05 -0.06 -0.04 7.32 6.24 2w03A1 ASN 436 H -0.01 0.61 -0.05 -0.55 8.53 8.55 2w03A1 ASN 436 HA -0.15 0.04 0.58 -0.75 4.76 4.48 2w03A1 ASN 436 HB2 -0.31 0.33 0.14 -0.04 2.88 3.00 2w03A1 ASN 436 HB3 -0.66 -0.08 0.07 -0.04 2.79 2.08 2w03A1 ASN 436 HD21 0.00 -0.06 0.10 -0.04 7.03 7.03 2w03A1 ASN 436 HD22 -0.03 0.10 0.21 -0.04 7.74 7.98 2w03A1 HIS 437 H -0.09 0.17 -0.24 -0.55 8.41 7.70 2w03A1 HIS 437 HA 0.08 0.18 0.85 -0.75 4.63 4.98 2w03A1 HIS 437 HB2 -0.14 0.12 0.05 -0.04 3.26 3.26 2w03A1 HIS 437 HB3 -0.16 -0.06 0.05 -0.04 3.20 2.99 2w03A1 HIS 437 HD2 -0.09 0.06 -0.13 -0.04 6.97 6.76 2w03A1 HIS 437 HE1 -0.07 -0.06 -0.05 -0.04 7.75 7.52 2w03A1 GLY 438 H -0.14 0.54 0.16 -0.55 8.43 8.44 2w03A1 GLY 438 HA2 -0.36 0.12 0.44 -0.51 4.01 3.70 2w03A1 GLY 438 HA3 -0.09 -0.38 0.63 -0.51 4.01 3.66 2w03A1 VAL 439 H 0.00 0.38 -0.29 -0.55 8.24 7.79 2w03A1 VAL 439 HA -0.01 0.13 0.75 -0.75 4.13 4.24 2w03A1 VAL 439 HB -0.07 -0.03 0.03 -0.04 2.12 2.01 2w03A1 VAL 439 HG13 -0.17 -0.01 -0.19 -0.04 0.97 0.56 2w03A1 VAL 439 HG23 -0.31 0.00 -0.09 -0.04 0.95 0.51 2w03A1 VAL 440 H 0.08 0.64 0.30 -0.55 8.24 8.72 2w03A1 VAL 440 HA 0.23 0.06 0.80 -0.75 4.13 4.47 2w03A1 VAL 440 HB 0.09 -0.02 0.08 -0.04 2.12 2.22 2w03A1 VAL 440 HG13 0.13 0.02 -0.09 -0.04 0.97 0.99 2w03A1 VAL 440 HG23 0.48 -0.02 -0.14 -0.04 0.95 1.23 2w03A1 MET 441 H 0.08 0.14 0.13 -0.55 8.47 8.28 2w03A1 MET 441 HA 0.06 0.11 0.46 -0.75 4.52 4.39 2w03A1 MET 441 HB2 0.03 -0.00 0.05 -0.04 2.15 2.19 2w03A1 MET 441 HB3 0.02 -0.03 -0.03 -0.04 2.03 1.95 2w03A1 MET 441 HG2 0.12 0.03 -0.19 -0.04 2.63 2.55 2w03A1 MET 441 HG3 0.08 0.04 -0.05 -0.04 2.56 2.58 2w03A1 MET 441 HE3 -0.00 -0.05 -0.08 -0.04 2.10 1.93 2w03A1 GLU 442 H -0.00 0.19 -0.05 -0.55 8.60 8.19 2w03A1 GLU 442 HA 0.05 0.19 0.74 -0.75 4.29 4.52 2w03A1 GLU 442 HB2 0.07 0.22 -0.12 -0.04 2.09 2.22 2w03A1 GLU 442 HB3 0.01 -0.03 0.16 -0.04 1.99 2.09 2w03A1 GLU 442 HG2 0.15 -0.16 0.05 -0.04 2.34 2.34 2w03A1 GLU 442 HG3 0.23 0.05 0.01 -0.04 2.34 2.59 2w03A1 PRO 443 HA -0.11 0.18 0.31 -0.51 4.44 4.31 2w03A1 PRO 443 HB2 -0.08 0.06 0.12 -0.04 2.28 2.33 2w03A1 PRO 443 HB3 -0.06 0.03 0.03 -0.04 2.02 1.97 2w03A1 PRO 443 HG2 -0.08 -0.03 -0.20 -0.04 2.03 1.67 2w03A1 PRO 443 HG3 -0.08 0.05 -0.03 -0.04 2.03 1.93 2w03A1 PRO 443 HD2 -0.01 0.13 -0.16 -0.04 3.68 3.59 2w03A1 PRO 443 HD3 -0.02 0.03 -0.47 -0.04 3.65 3.15 2w03A1 HIS 444 H -0.37 0.29 -0.28 -0.55 8.41 7.51 2w03A1 HIS 444 HA 0.07 0.28 0.48 -0.75 4.63 4.70 2w03A1 HIS 444 HB2 -0.01 -0.15 0.14 -0.04 3.26 3.21 2w03A1 HIS 444 HB3 0.03 0.07 0.02 -0.04 3.20 3.27 2w03A1 HIS 444 HD2 0.11 0.04 -0.04 -0.04 6.97 7.03 2w03A1 HIS 444 HE1 0.02 0.02 -0.08 -0.04 7.75 7.66 2w03A1 LEU 445 H 0.12 0.19 0.06 -0.55 8.37 8.19 2w03A1 LEU 445 HA -0.20 0.15 0.10 -0.75 4.35 3.65 2w03A1 LEU 445 HB2 -0.06 -0.01 0.09 -0.04 1.64 1.61 2w03A1 LEU 445 HB3 -0.08 -0.11 -0.01 -0.04 1.64 1.40 2w03A1 LEU 445 HG -0.08 0.13 -0.02 -0.04 1.64 1.63 2w03A1 LEU 445 HD13 0.00 0.01 -0.02 -0.04 0.93 0.89 2w03A1 LEU 445 HD23 -0.51 0.02 -0.09 -0.04 0.89 0.27 2w03A1 GLN 446 H 0.47 0.05 -0.28 -0.55 8.47 8.17 2w03A1 GLN 446 HA 0.02 0.06 0.49 -0.75 4.36 4.17 2w03A1 GLN 446 HB2 0.05 0.01 -0.01 -0.04 2.15 2.16 2w03A1 GLN 446 HB3 0.33 0.02 -0.01 -0.04 2.02 2.32 2w03A1 GLN 446 HG2 0.01 -0.04 0.00 -0.04 2.40 2.34 2w03A1 GLN 446 HG3 0.03 0.06 -0.09 -0.04 2.39 2.34 2w03A1 GLN 446 HE21 0.00 0.00 -0.09 -0.04 6.97 6.85 2w03A1 GLN 446 HE22 -0.01 -0.10 -0.11 -0.04 7.69 7.43 2w03A1 ASN 447 H -0.17 0.10 -0.31 -0.55 8.53 7.60 2w03A1 ASN 447 HA -0.10 0.03 0.46 -0.75 4.76 4.41 2w03A1 ASN 447 HB2 -0.62 -0.02 0.20 -0.04 2.88 2.41 2w03A1 ASN 447 HB3 -0.20 0.03 0.26 -0.04 2.79 2.83 2w03A1 ASN 447 HD21 -0.04 -0.15 0.11 -0.04 7.03 6.91 2w03A1 ASN 447 HD22 -0.20 0.28 0.25 -0.04 7.74 8.03 2w03A1 SER 448 H -0.02 0.18 -0.85 -0.55 8.46 7.22 2w03A1 SER 448 HA -0.06 0.42 1.00 -0.75 4.49 5.10 2w03A1 SER 448 HB2 0.12 0.02 -0.17 -0.04 3.95 3.88 2w03A1 SER 448 HB3 0.17 -0.06 -0.18 -0.04 3.93 3.82 2w03A1 VAL 449 H -0.09 0.83 0.20 -0.55 8.24 8.63 2w03A1 VAL 449 HA -0.00 0.07 0.95 -0.75 4.13 4.39 2w03A1 VAL 449 HB -0.35 0.00 -0.09 -0.04 2.12 1.64 2w03A1 VAL 449 HG13 -0.01 -0.03 -0.43 -0.04 0.97 0.46 2w03A1 VAL 449 HG23 0.08 -0.03 -0.33 -0.04 0.95 0.62 2w03A1 LEU 450 H 0.01 0.79 0.28 -0.55 8.37 8.90 2w03A1 LEU 450 HA 0.06 0.20 0.89 -0.75 4.35 4.74 2w03A1 LEU 450 HB2 0.15 -0.02 0.07 -0.04 1.64 1.79 2w03A1 LEU 450 HB3 0.02 -0.03 0.13 -0.04 1.64 1.72 2w03A1 LEU 450 HG 0.16 0.02 -0.45 -0.04 1.64 1.33 2w03A1 LEU 450 HD13 0.26 0.03 0.02 -0.04 0.93 1.20 2w03A1 LEU 450 HD23 0.20 -0.00 -0.14 -0.04 0.89 0.91 2w03A1 VAL 451 H 0.03 0.73 0.41 -0.55 8.24 8.87 2w03A1 VAL 451 HA 0.12 0.27 1.06 -0.75 4.13 4.83 2w03A1 VAL 451 HB 0.01 -0.16 0.20 -0.04 2.12 2.13 2w03A1 VAL 451 HG13 0.03 0.04 -0.06 -0.04 0.97 0.94 2w03A1 VAL 451 HG23 -0.01 -0.01 -0.19 -0.04 0.95 0.70 2w03A1 HIS 452 H 0.19 1.06 0.36 -0.55 8.41 9.48 2w03A1 HIS 452 HA 0.05 0.14 1.00 -0.75 4.63 5.07 2w03A1 HIS 452 HB2 0.15 0.00 -0.59 -0.04 3.26 2.79 2w03A1 HIS 452 HB3 0.15 -0.02 -0.43 -0.04 3.20 2.86 2w03A1 HIS 452 HD2 0.11 0.40 -0.28 -0.04 6.97 7.15 2w03A1 HIS 452 HE1 0.10 0.05 -0.02 -0.04 7.75 7.83 2w03A1 GLN 453 H 0.04 0.62 0.09 -0.55 8.47 8.68 2w03A1 GLN 453 HA -0.11 0.10 0.89 -0.75 4.36 4.49 2w03A1 GLN 453 HB2 -0.02 0.01 0.10 -0.04 2.15 2.20 2w03A1 GLN 453 HB3 -0.01 0.00 0.20 -0.04 2.02 2.17 2w03A1 GLN 453 HG2 -0.02 -0.02 0.02 -0.04 2.40 2.33 2w03A1 GLN 453 HG3 -0.03 -0.00 -0.02 -0.04 2.39 2.30 2w03A1 GLN 453 HE21 -0.04 0.01 -0.03 -0.04 6.97 6.86 2w03A1 GLN 453 HE22 -0.03 -0.01 -0.06 -0.04 7.69 7.54 2w03A1 GLN 454 H -0.29 0.33 -0.05 -0.55 8.47 7.91 2w03A1 GLN 454 HA -0.15 0.05 0.31 -0.75 4.36 3.82 2w03A1 GLN 454 HB2 0.21 0.07 0.17 -0.04 2.15 2.56 2w03A1 GLN 454 HB3 0.08 -0.01 0.08 -0.04 2.02 2.12 2w03A1 GLN 454 HG2 -0.00 -0.08 -0.24 -0.04 2.40 2.03 2w03A1 GLN 454 HG3 -0.00 0.31 -0.18 -0.04 2.39 2.48 2w03A1 GLN 454 HE21 -0.05 -0.03 0.04 -0.04 6.97 6.89 2w03A1 GLN 454 HE22 -0.05 0.02 0.04 -0.04 7.69 7.66 2w03A1 GLY 455 H 0.82 0.13 -0.23 -0.55 8.43 8.60 2w03A1 GLY 455 HA2 0.32 -0.00 0.23 -0.51 4.01 4.05 2w03A1 GLY 455 HA3 0.33 0.15 0.56 -0.51 4.01 4.54 2w03A1 ARG 456 H 0.18 0.51 -0.72 -0.55 8.46 7.88 2w03A1 ARG 456 HA 0.21 0.06 0.37 -0.75 4.34 4.23 2w03A1 ARG 456 HB2 0.05 0.20 0.15 -0.04 1.90 2.26 2w03A1 ARG 456 HB3 0.04 0.01 -0.01 -0.04 1.80 1.79 2w03A1 ARG 456 HG2 0.01 -0.06 0.02 -0.04 1.67 1.59 2w03A1 ARG 456 HG3 0.15 -0.04 -0.01 -0.04 1.67 1.73 2w03A1 ARG 456 HD2 0.05 0.00 0.01 -0.04 3.22 3.24 2w03A1 ARG 456 HD3 -0.05 0.06 0.07 -0.04 3.22 3.27 2w03A1 PRO 457 HA 0.07 0.06 0.42 -0.51 4.44 4.48 2w03A1 PRO 457 HB2 -0.21 0.02 -0.11 -0.04 2.28 1.94 2w03A1 PRO 457 HB3 -0.09 0.02 -0.02 -0.04 2.02 1.88 2w03A1 PRO 457 HG2 -1.11 -0.06 0.07 -0.04 2.03 0.89 2w03A1 PRO 457 HG3 -0.64 0.09 0.05 -0.04 2.03 1.50 2w03A1 PRO 457 HD2 -0.25 0.03 0.18 -0.04 3.68 3.60 2w03A1 PRO 457 HD3 -0.18 0.26 0.33 -0.04 3.65 4.02 2w03A1 GLN 458 H 0.04 0.78 0.48 -0.55 8.47 9.23 2w03A1 GLN 458 HA -0.02 0.15 0.89 -0.75 4.36 4.62 2w03A1 GLN 458 HB2 0.01 -0.05 0.00 -0.04 2.15 2.08 2w03A1 GLN 458 HB3 -0.01 -0.03 -0.02 -0.04 2.02 1.92 2w03A1 GLN 458 HG2 0.03 -0.13 -0.00 -0.04 2.40 2.26 2w03A1 GLN 458 HG3 -0.00 -0.02 -0.11 -0.04 2.39 2.21 2w03A1 GLN 458 HE21 -0.00 -0.04 -0.11 -0.04 6.97 6.77 2w03A1 GLN 458 HE22 0.02 0.22 -0.07 -0.04 7.69 7.82 2w03A1 GLN 459 H -0.01 0.25 0.33 -0.55 8.47 8.50 2w03A1 GLN 459 HA -0.07 0.26 0.81 -0.75 4.36 4.61 2w03A1 GLN 459 HB2 -0.06 -0.10 -0.07 -0.04 2.15 1.88 2w03A1 GLN 459 HB3 -0.05 0.09 0.03 -0.04 2.02 2.06 2w03A1 GLN 459 HG2 -0.03 0.12 -0.36 -0.04 2.40 2.09 2w03A1 GLN 459 HG3 -0.01 -0.08 -0.05 -0.04 2.39 2.20 2w03A1 GLN 459 HE21 -0.00 0.01 -0.10 -0.04 6.97 6.84 2w03A1 GLN 459 HE22 -0.00 -0.01 -0.07 -0.04 7.69 7.56 2w03A1 VAL 460 H -0.11 0.35 0.06 -0.55 8.24 7.99 2w03A1 VAL 460 HA -0.06 0.15 0.88 -0.75 4.13 4.34 2w03A1 VAL 460 HB -0.20 0.19 0.07 -0.04 2.12 2.14 2w03A1 VAL 460 HG13 -0.09 -0.02 -0.15 -0.04 0.97 0.67 2w03A1 VAL 460 HG23 -0.41 -0.02 -0.20 -0.04 0.95 0.28 2w03A1 LEU 461 H -0.12 0.41 0.05 -0.55 8.37 8.17 2w03A1 LEU 461 HA -0.14 0.17 0.47 -0.75 4.35 4.10 2w03A1 LEU 461 HB2 -0.27 -0.04 -0.04 -0.04 1.64 1.26 2w03A1 LEU 461 HB3 -0.41 -0.10 0.00 -0.04 1.64 1.09 2w03A1 LEU 461 HG -0.23 0.09 -0.21 -0.04 1.64 1.25 2w03A1 LEU 461 HD13 -0.52 -0.03 -0.19 -0.04 0.93 0.15 2w03A1 LEU 461 HD23 -0.53 -0.04 -0.37 -0.04 0.89 -0.09 2w03A1 LEU 462 H -0.10 0.59 0.49 -0.55 8.37 8.80 2w03A1 LEU 462 HA -0.10 0.37 1.09 -0.75 4.35 4.95 2w03A1 LEU 462 HB2 -0.03 -0.06 0.09 -0.04 1.64 1.60 2w03A1 LEU 462 HB3 -0.04 -0.02 0.13 -0.04 1.64 1.66 2w03A1 LEU 462 HG -0.07 0.20 0.06 -0.04 1.64 1.80 2w03A1 LEU 462 HD13 -0.02 -0.03 -0.01 -0.04 0.93 0.83 2w03A1 LEU 462 HD23 -0.07 0.00 -0.10 -0.04 0.89 0.68 2w03A1 ARG 463 H -0.08 0.58 0.32 -0.55 8.46 8.73 2w03A1 ARG 463 HA -0.08 0.08 0.62 -0.75 4.34 4.21 2w03A1 ARG 463 HB2 -0.15 -0.11 0.09 -0.04 1.90 1.69 2w03A1 ARG 463 HB3 -0.14 0.03 -0.21 -0.04 1.80 1.45 2w03A1 ARG 463 HG2 -0.12 0.11 -0.32 -0.04 1.67 1.30 2w03A1 ARG 463 HG3 -0.09 0.01 -0.29 -0.04 1.67 1.25 2w03A1 ARG 463 HD2 -0.11 -0.05 -0.13 -0.04 3.22 2.89 2w03A1 ARG 463 HD3 -0.04 -0.03 -0.15 -0.04 3.22 2.96 2w03A1 ASP 464 H -0.27 0.13 0.07 -0.55 8.40 7.78 2w03A1 ASP 464 HA -0.11 -0.03 0.38 -0.75 4.63 4.11 2w03A1 ASP 464 HB2 -0.05 0.01 -0.17 -0.04 2.71 2.46 2w03A1 ASP 464 HB3 -0.03 0.32 0.44 -0.04 2.70 3.39 2w03A1 PHE 465 H -0.08 0.13 0.13 -0.55 8.34 7.97 2w03A1 PHE 465 HA -0.08 0.21 0.56 -0.75 4.62 4.55 2w03A1 PHE 465 HB2 -0.04 -0.02 0.08 -0.04 3.15 3.13 2w03A1 PHE 465 HB3 -0.04 0.10 0.07 -0.04 3.06 3.15 2w03A1 PHE 465 HD2 -0.14 0.03 -0.34 -0.04 7.28 6.78 2w03A1 PHE 465 HE2 -0.31 -0.05 -0.13 -0.04 7.38 6.84 2w03A1 PHE 465 HZ -0.42 0.06 -0.15 -0.04 7.32 6.76 2w03A1 GLU 466 H 0.07 -0.01 -0.10 -0.55 8.60 8.02 2w03A1 GLU 466 HA 0.05 0.08 0.49 -0.75 4.29 4.15 2w03A1 GLU 466 HB2 0.03 -0.00 0.06 -0.04 2.09 2.14 2w03A1 GLU 466 HB3 0.04 -0.10 0.02 -0.04 1.99 1.91 2w03A1 GLU 466 HG2 0.05 0.03 -0.22 -0.04 2.34 2.16 2w03A1 GLU 466 HG3 0.04 0.01 -0.04 -0.04 2.34 2.31 2w03A1 GLY 467 H 0.06 0.06 -0.35 -0.55 8.43 7.66 2w03A1 GLY 467 HA2 0.05 0.03 0.18 -0.51 4.01 3.75 2w03A1 GLY 467 HA3 0.05 -0.03 0.22 -0.51 4.01 3.74 2w03A1 VAL 468 H 0.05 0.04 -0.56 -0.55 8.24 7.22 2w03A1 VAL 468 HA -0.00 0.30 0.50 -0.75 4.13 4.18 2w03A1 VAL 468 HB -0.00 -0.03 0.13 -0.04 2.12 2.18 2w03A1 VAL 468 HG13 0.03 -0.01 -0.17 -0.04 0.97 0.79 2w03A1 VAL 468 HG23 0.00 -0.00 -0.10 -0.04 0.95 0.81 2w03A1 LYS 469 H -0.08 0.48 0.38 -0.55 8.42 8.64 2w03A1 LYS 469 HA -0.15 0.17 0.79 -0.75 4.32 4.37 2w03A1 LYS 469 HB2 -0.53 -0.13 0.00 -0.04 1.87 1.17 2w03A1 LYS 469 HB3 -0.52 0.00 0.02 -0.04 1.79 1.26 2w03A1 LYS 469 HG2 -0.42 0.16 -0.40 -0.04 1.46 0.75 2w03A1 LYS 469 HG3 -1.80 -0.12 -0.10 -0.04 1.46 -0.60 2w03A1 LYS 469 HD2 -0.53 -0.10 -0.14 -0.04 1.69 0.88 2w03A1 LYS 469 HD3 -0.28 -0.01 0.08 -0.04 1.68 1.43 2w03A1 LYS 469 HE2 -0.11 0.13 -0.09 -0.04 2.99 2.88 2w03A1 LYS 469 HE3 -0.17 -0.05 -0.18 -0.04 2.99 2.55 2w03A1 LEU 470 H -0.03 1.00 0.41 -0.55 8.37 9.21 2w03A1 LEU 470 HA 0.04 0.27 1.13 -0.75 4.35 5.04 2w03A1 LEU 470 HB2 0.02 -0.02 -0.12 -0.04 1.64 1.48 2w03A1 LEU 470 HB3 0.04 -0.15 -0.36 -0.04 1.64 1.13 2w03A1 LEU 470 HG -0.01 -0.06 -0.56 -0.04 1.64 0.96 2w03A1 LEU 470 HD13 0.01 0.02 -0.20 -0.04 0.93 0.72 2w03A1 LEU 470 HD23 -0.03 0.04 -0.03 -0.04 0.89 0.83 2w03A1 THR 471 H 0.04 0.48 0.41 -0.55 8.28 8.67 2w03A1 THR 471 HA 0.13 0.40 0.52 -0.75 4.39 4.69 2w03A1 THR 471 HB -0.01 -0.20 0.07 -0.04 4.32 4.14 2w03A1 THR 471 HG23 0.08 0.04 -0.02 -0.04 1.22 1.28 2w03A1 ASP 472 H 0.06 0.28 0.34 -0.55 8.40 8.54 2w03A1 ASP 472 HA 0.02 0.14 0.33 -0.75 4.63 4.37 2w03A1 ASP 472 HB2 0.02 0.04 0.07 -0.04 2.71 2.80 2w03A1 ASP 472 HB3 0.04 0.08 0.04 -0.04 2.70 2.83 2w03A1 ASP 473 H -0.00 -0.02 -0.13 -0.55 8.40 7.70 2w03A1 ASP 473 HA -0.02 0.21 0.71 -0.75 4.63 4.77 2w03A1 ASP 473 HB2 -0.03 0.07 0.12 -0.04 2.71 2.84 2w03A1 ASP 473 HB3 -0.01 -0.07 0.07 -0.04 2.70 2.65 2w03A1 LEU 474 H -0.03 0.17 -0.38 -0.55 8.37 7.59 2w03A1 LEU 474 HA -0.07 0.23 0.80 -0.75 4.35 4.55 2w03A1 LEU 474 HB2 -0.07 -0.09 -0.46 -0.04 1.64 0.97 2w03A1 LEU 474 HB3 -0.09 -0.25 0.08 -0.04 1.64 1.34 2w03A1 LEU 474 HG -0.04 0.03 -0.53 -0.04 1.64 1.06 2w03A1 LEU 474 HD13 -0.06 0.03 -0.10 -0.04 0.93 0.76 2w03A1 LEU 474 HD23 -0.16 0.03 -0.07 -0.04 0.89 0.65 2w03A1 GLY 475 H -0.02 -0.04 0.25 -0.55 8.43 8.06 2w03A1 GLY 475 HA2 0.18 0.50 0.44 -0.51 4.01 4.62 2w03A1 GLY 475 HA3 0.05 0.05 0.46 -0.51 4.01 4.05 2w03A1 ILE 476 H 0.02 0.59 -0.29 -0.55 8.25 8.02 2w03A1 ILE 476 HA 0.03 0.02 0.20 -0.75 4.18 3.68 2w03A1 ILE 476 HB 0.02 0.03 -0.20 -0.04 1.89 1.70 2w03A1 ILE 476 HG12 0.01 -0.03 -0.07 -0.04 1.49 1.36 2w03A1 ILE 476 HG13 0.00 -0.01 -0.08 -0.04 1.21 1.09 2w03A1 ILE 476 HG23 -0.02 -0.01 -0.24 -0.04 0.93 0.63 2w03A1 ILE 476 HD13 0.02 -0.00 -0.07 -0.04 0.88 0.78 2w03A1 ARG 477 H -0.08 0.68 -0.37 -0.55 8.46 8.14 2w03A1 ARG 477 HA -0.07 0.19 0.92 -0.75 4.34 4.62 2w03A1 ARG 477 HB2 -0.22 -0.00 0.10 -0.04 1.90 1.73 2w03A1 ARG 477 HB3 -0.10 -0.06 0.08 -0.04 1.80 1.68 2w03A1 ARG 477 HG2 -0.09 -0.09 -0.11 -0.04 1.67 1.34 2w03A1 ARG 477 HG3 -0.15 0.07 0.04 -0.04 1.67 1.59 2w03A1 ARG 477 HD2 -0.08 -0.04 -0.00 -0.04 3.22 3.06 2w03A1 ARG 477 HD3 -0.06 -0.05 -0.06 -0.04 3.22 3.01 2w03A1 TYR 478 H 0.07 0.45 -0.41 -0.55 8.29 7.85 2w03A1 TYR 478 HA -0.04 0.11 0.62 -0.75 4.56 4.49 2w03A1 TYR 478 HB2 -0.08 0.08 0.01 -0.04 3.06 3.03 2w03A1 TYR 478 HB3 -0.08 -0.08 0.12 -0.04 2.98 2.90 2w03A1 TYR 478 HD2 -0.09 0.13 0.03 -0.04 7.15 7.19 2w03A1 TYR 478 HE2 -0.11 0.13 -0.00 -0.04 6.85 6.83 2w03A1 ILE 479 H 0.02 0.49 -0.37 -0.55 8.25 7.84 2w03A1 ILE 479 HA 0.05 0.03 0.71 -0.75 4.18 4.22 2w03A1 ILE 479 HB 0.02 0.29 0.15 -0.04 1.89 2.31 2w03A1 ILE 479 HG12 0.03 -0.08 -0.10 -0.04 1.49 1.30 2w03A1 ILE 479 HG13 0.04 0.01 -0.23 -0.04 1.21 1.00 2w03A1 ILE 479 HG23 0.02 -0.05 -0.26 -0.04 0.93 0.60 2w03A1 ILE 479 HD13 0.02 -0.00 -0.06 -0.04 0.88 0.79 2w03A1 ASP 480 H 0.04 0.19 0.07 -0.55 8.40 8.15 2w03A1 ASP 480 HA 0.02 0.05 0.42 -0.75 4.63 4.37 2w03A1 ASP 480 HB2 0.04 -0.04 0.11 -0.04 2.71 2.77 2w03A1 ASP 480 HB3 0.03 -0.03 0.03 -0.04 2.70 2.68 2w03A1 ASP 481 H 0.02 0.12 0.16 -0.55 8.40 8.15 2w03A1 ASP 481 HA 0.02 0.07 -0.52 -0.75 4.63 3.46 2w03A1 ASP 481 HB2 0.01 -0.04 0.05 -0.04 2.71 2.69 2w03A1 ASP 481 HB3 0.01 0.14 0.09 -0.04 2.70 2.90 2w03A1 ASP 482 H 0.03 0.05 0.00 -0.55 8.40 7.93 2w03A1 ASP 482 HA 0.04 0.06 0.49 -0.75 4.63 4.46 2w03A1 ASP 482 HB2 0.03 -0.04 0.08 -0.04 2.71 2.74 2w03A1 ASP 482 HB3 0.04 -0.03 0.04 -0.04 2.70 2.71 2w03A1 ILE 483 H 0.05 0.86 0.48 -0.55 8.25 9.09 2w03A1 ILE 483 HA 0.11 0.05 0.70 -0.75 4.18 4.28 2w03A1 ILE 483 HB 0.05 0.13 -0.07 -0.04 1.89 1.96 2w03A1 ILE 483 HG12 0.05 0.24 -0.44 -0.04 1.49 1.29 2w03A1 ILE 483 HG13 0.05 -0.04 -0.19 -0.04 1.21 0.99 2w03A1 ILE 483 HG23 0.06 -0.02 -0.21 -0.04 0.93 0.72 2w03A1 ILE 483 HD13 0.07 0.04 -0.15 -0.04 0.88 0.80 2w03A1 HIS 484 H 0.25 0.13 0.14 -0.55 8.41 8.39 2w03A1 HIS 484 HA 0.13 0.17 0.45 -0.75 4.63 4.63 2w03A1 HIS 484 HB2 0.29 0.11 0.15 -0.04 3.26 3.78 2w03A1 HIS 484 HB3 0.30 -0.12 0.15 -0.04 3.20 3.48 2w03A1 HIS 484 HD2 0.20 0.07 0.02 -0.04 6.97 7.21 2w03A1 HIS 484 HE1 0.31 0.06 0.01 -0.04 7.75 8.08 2w03A1 PRO 485 HA 0.03 0.14 0.37 -0.51 4.44 4.47 2w03A1 PRO 485 HB2 0.02 0.05 -0.04 -0.04 2.28 2.27 2w03A1 PRO 485 HB3 -0.03 0.09 0.12 -0.04 2.02 2.17 2w03A1 PRO 485 HG2 -0.33 -0.05 0.10 -0.04 2.03 1.71 2w03A1 PRO 485 HG3 -0.18 0.09 0.09 -0.04 2.03 1.99 2w03A1 PRO 485 HD2 -0.85 0.04 0.27 -0.04 3.68 3.10 2w03A1 PRO 485 HD3 -0.16 0.26 0.23 -0.04 3.65 3.95 2w03A1 ARG 486 H 0.80 0.07 -0.30 -0.55 8.46 8.48 2w03A1 ARG 486 HA 0.07 0.16 0.49 -0.75 4.34 4.31 2w03A1 ARG 486 HB2 0.47 0.03 0.04 -0.04 1.90 2.39 2w03A1 ARG 486 HB3 0.40 -0.05 0.00 -0.04 1.80 2.11 2w03A1 ARG 486 HG2 0.44 -0.02 -0.05 -0.04 1.67 2.00 2w03A1 ARG 486 HG3 -0.38 -0.01 -0.20 -0.04 1.67 1.03 2w03A1 ARG 486 HD2 -0.04 0.04 0.07 -0.04 3.22 3.25 2w03A1 ARG 486 HD3 0.15 0.01 -0.01 -0.04 3.22 3.33 2w03A1 VAL 487 H 0.16 0.18 -0.22 -0.55 8.24 7.82 2w03A1 VAL 487 HA -0.25 0.02 0.37 -0.75 4.13 3.51 2w03A1 VAL 487 HB 0.07 0.15 0.15 -0.04 2.12 2.45 2w03A1 VAL 487 HG13 -0.01 0.03 -0.31 -0.04 0.97 0.65 2w03A1 VAL 487 HG23 -0.22 0.01 0.07 -0.04 0.95 0.76 2w03A1 ARG 488 H 0.04 0.52 -0.08 -0.55 8.46 8.38 2w03A1 ARG 488 HA 0.00 0.06 0.32 -0.75 4.34 3.96 2w03A1 ARG 488 HB2 0.03 0.03 -0.04 -0.04 1.90 1.87 2w03A1 ARG 488 HB3 0.03 0.02 -0.00 -0.04 1.80 1.80 2w03A1 ARG 488 HG2 0.01 0.01 -0.27 -0.04 1.67 1.38 2w03A1 ARG 488 HG3 0.01 -0.01 -0.04 -0.04 1.67 1.60 2w03A1 ARG 488 HD2 0.01 -0.02 -0.05 -0.04 3.22 3.13 2w03A1 ARG 488 HD3 0.01 -0.02 -0.06 -0.04 3.22 3.11 2w03A1 GLN 489 H -0.03 0.21 -0.66 -0.55 8.47 7.44 2w03A1 GLN 489 HA -0.01 0.04 0.42 -0.75 4.36 4.06 2w03A1 GLN 489 HB2 -0.01 0.08 0.14 -0.04 2.15 2.32 2w03A1 GLN 489 HB3 -0.10 0.15 0.12 -0.04 2.02 2.15 2w03A1 GLN 489 HG2 -0.04 0.04 0.00 -0.04 2.40 2.37 2w03A1 GLN 489 HG3 -0.01 -0.05 0.06 -0.04 2.39 2.35 2w03A1 GLN 489 HE21 -0.04 -0.05 -0.03 -0.04 6.97 6.81 2w03A1 GLN 489 HE22 -0.04 0.04 -0.06 -0.04 7.69 7.59 2w03A1 SER 490 H -0.17 0.35 -0.27 -0.55 8.46 7.82 2w03A1 SER 490 HA -0.11 0.07 0.49 -0.75 4.49 4.18 2w03A1 SER 490 HB2 -0.13 -0.06 0.05 -0.04 3.95 3.78 2w03A1 SER 490 HB3 -0.45 -0.06 0.09 -0.04 3.93 3.48 2w03A1 LEU 491 H -0.05 0.25 -0.29 -0.55 8.37 7.74 2w03A1 LEU 491 HA -0.07 0.23 0.70 -0.75 4.35 4.45 2w03A1 LEU 491 HB2 -0.01 0.06 0.04 -0.04 1.64 1.69 2w03A1 LEU 491 HB3 -0.01 -0.08 0.01 -0.04 1.64 1.52 2w03A1 LEU 491 HG -0.03 -0.01 -0.11 -0.04 1.64 1.45 2w03A1 LEU 491 HD13 0.00 -0.04 -0.14 -0.04 0.93 0.71 2w03A1 LEU 491 HD23 -0.02 0.03 -0.07 -0.04 0.89 0.80 2w03A1 LEU 492 H 0.02 0.24 -0.35 -0.55 8.37 7.73 2w03A1 LEU 492 HA 0.07 0.20 0.48 -0.75 4.35 4.34 2w03A1 LEU 492 HB2 0.03 0.15 0.06 -0.04 1.64 1.84 2w03A1 LEU 492 HB3 0.05 0.01 0.15 -0.04 1.64 1.81 2w03A1 LEU 492 HG 0.06 -0.11 -0.23 -0.04 1.64 1.32 2w03A1 LEU 492 HD13 0.04 0.04 -0.08 -0.04 0.93 0.89 2w03A1 LEU 492 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.80 2w03A1 TYR 493 H 0.19 0.62 0.34 -0.55 8.29 8.89 2w03A1 TYR 493 HA 0.03 0.12 0.87 -0.75 4.56 4.83 2w03A1 TYR 493 HB2 0.07 0.03 -0.06 -0.04 3.06 3.06 2w03A1 TYR 493 HB3 0.09 -0.03 -0.12 -0.04 2.98 2.88 2w03A1 TYR 493 HD2 0.05 0.04 -0.17 -0.04 7.15 7.02 2w03A1 TYR 493 HE2 0.04 0.01 -0.07 -0.04 6.85 6.79 2w03A1 SER 494 H 0.02 0.23 0.11 -0.55 8.46 8.27 2w03A1 SER 494 HA 0.05 0.05 0.73 -0.75 4.49 4.58 2w03A1 SER 494 HB2 0.01 0.15 0.17 -0.04 3.95 4.24 2w03A1 SER 494 HB3 -0.04 0.06 0.20 -0.04 3.93 4.11 2w03A1 ARG 495 H 0.06 0.18 0.20 -0.55 8.46 8.35 2w03A1 ARG 495 HA 0.22 0.16 0.28 -0.75 4.34 4.24 2w03A1 ARG 495 HB2 0.05 -0.06 0.15 -0.04 1.90 1.99 2w03A1 ARG 495 HB3 0.07 0.02 0.16 -0.04 1.80 2.01 2w03A1 ARG 495 HG2 0.14 0.01 -0.11 -0.04 1.67 1.68 2w03A1 ARG 495 HG3 0.24 0.03 0.10 -0.04 1.67 1.99 2w03A1 ARG 495 HD2 -0.09 0.01 0.02 -0.04 3.22 3.12 2w03A1 ARG 495 HD3 0.00 0.00 0.02 -0.04 3.22 3.20 2w03A1 GLU 496 H 0.07 0.06 -0.13 -0.55 8.60 8.06 2w03A1 GLU 496 HA 0.22 0.20 0.93 -0.75 4.29 4.88 2w03A1 GLU 496 HB2 0.10 0.09 0.06 -0.04 2.09 2.30 2w03A1 GLU 496 HB3 0.08 -0.00 0.05 -0.04 1.99 2.07 2w03A1 GLU 496 HG2 0.02 -0.02 0.02 -0.04 2.34 2.32 2w03A1 GLU 496 HG3 -0.01 -0.01 -0.14 -0.04 2.34 2.14 2w03A1 GLN 497 H -0.04 0.00 -0.13 -0.55 8.47 7.76 2w03A1 GLN 497 HA -0.24 0.10 0.45 -0.75 4.36 3.93 2w03A1 GLN 497 HB2 -0.21 0.13 0.16 -0.04 2.15 2.20 2w03A1 GLN 497 HB3 -0.74 0.11 -0.02 -0.04 2.02 1.33 2w03A1 GLN 497 HG2 -0.23 0.11 0.09 -0.04 2.40 2.33 2w03A1 GLN 497 HG3 -0.12 -0.11 0.11 -0.04 2.39 2.23 2w03A1 GLN 497 HE21 -0.04 0.09 0.07 -0.04 6.97 7.06 2w03A1 GLN 497 HE22 -0.07 0.01 0.06 -0.04 7.69 7.65 2w03A1 GLY 498 H 0.09 0.26 -0.57 -0.55 8.43 7.67 2w03A1 GLY 498 HA2 0.33 0.10 0.17 -0.51 4.01 4.10 2w03A1 GLY 498 HA3 0.38 0.06 0.16 -0.51 4.01 4.09 2w03A1 TRP 499 H 0.30 0.34 -0.10 -0.55 7.97 7.96 2w03A1 TRP 499 HA -0.55 0.04 0.47 -0.75 4.62 3.83 2w03A1 TRP 499 HB2 0.07 0.01 0.14 -0.04 3.23 3.41 2w03A1 TRP 499 HB3 0.03 0.01 0.19 -0.04 3.23 3.41 2w03A1 TRP 499 HD1 0.02 0.01 -0.10 -0.04 7.22 7.11 2w03A1 TRP 499 HE1 0.06 0.10 -0.05 -0.04 10.20 10.28 2w03A1 TRP 499 HE3 -1.00 0.01 0.01 -0.04 7.59 6.57 2w03A1 TRP 499 HZ2 0.15 0.09 -0.10 -0.04 7.44 7.54 2w03A1 TRP 499 HZ3 -0.02 0.04 -0.04 -0.04 7.13 7.07 2w03A1 TRP 499 HH2 0.34 0.05 -0.07 -0.04 7.19 7.47 2w03A1 ASN 500 H -0.08 0.53 -0.35 -0.55 8.53 8.08 2w03A1 ASN 500 HA -0.31 -0.01 0.45 -0.75 4.76 4.14 2w03A1 ASN 500 HB2 -0.47 0.33 0.14 -0.04 2.88 2.84 2w03A1 ASN 500 HB3 -1.01 -0.05 -0.07 -0.04 2.79 1.62 2w03A1 ASN 500 HD21 -0.14 -0.07 -0.10 -0.04 7.03 6.68 2w03A1 ASN 500 HD22 -0.35 0.02 -0.01 -0.04 7.74 7.36 2w03A1 ARG 501 H -0.17 0.38 -0.15 -0.55 8.46 7.97 2w03A1 ARG 501 HA 0.17 -0.02 0.44 -0.75 4.34 4.18 2w03A1 ARG 501 HB2 0.20 0.03 0.10 -0.04 1.90 2.19 2w03A1 ARG 501 HB3 0.10 0.14 0.15 -0.04 1.80 2.15 2w03A1 ARG 501 HG2 0.12 -0.08 -0.17 -0.04 1.67 1.49 2w03A1 ARG 501 HG3 0.24 -0.08 0.01 -0.04 1.67 1.80 2w03A1 ARG 501 HD2 0.11 0.08 -0.08 -0.04 3.22 3.30 2w03A1 ARG 501 HD3 0.12 -0.07 -0.05 -0.04 3.22 3.17 2w03A1 ILE 502 H -0.26 0.48 -0.06 -0.55 8.25 7.86 2w03A1 ILE 502 HA -0.16 0.02 0.19 -0.75 4.18 3.47 2w03A1 ILE 502 HB -0.72 0.04 0.10 -0.04 1.89 1.27 2w03A1 ILE 502 HG12 -0.27 0.13 0.11 -0.04 1.49 1.42 2w03A1 ILE 502 HG13 -0.70 -0.04 0.02 -0.04 1.21 0.45 2w03A1 ILE 502 HG23 -0.18 -0.01 -0.06 -0.04 0.93 0.64 2w03A1 ILE 502 HD13 -0.04 -0.02 0.07 -0.04 0.88 0.85 2w03A1 MET 503 H -0.55 0.39 -0.63 -0.55 8.47 7.13 2w03A1 MET 503 HA -0.10 -0.01 0.36 -0.75 4.52 4.02 2w03A1 MET 503 HB2 -1.08 0.21 0.18 -0.04 2.15 1.42 2w03A1 MET 503 HB3 -0.29 0.10 0.26 -0.04 2.03 2.06 2w03A1 MET 503 HG2 -0.12 -0.02 0.06 -0.04 2.63 2.51 2w03A1 MET 503 HG3 -0.17 -0.02 0.06 -0.04 2.56 2.39 2w03A1 MET 503 HE3 -0.10 0.01 -0.01 -0.04 2.10 1.96 2w03A1 TYR 504 H 0.06 0.66 0.15 -0.55 8.29 8.60 2w03A1 TYR 504 HA -0.02 0.12 0.62 -0.75 4.56 4.52 2w03A1 TYR 504 HB2 0.13 0.01 -0.01 -0.04 3.06 3.16 2w03A1 TYR 504 HB3 0.20 0.11 0.15 -0.04 2.98 3.40 2w03A1 TYR 504 HD2 0.03 0.09 0.08 -0.04 7.15 7.31 2w03A1 TYR 504 HE2 0.01 0.05 -0.04 -0.04 6.85 6.83 2w03A1 CYS 505 H 0.02 0.76 -0.25 -0.55 8.50 8.49 2w03A1 CYS 505 HA -0.19 -0.07 0.22 -0.75 4.58 3.79 2w03A1 CYS 505 HB2 -0.03 0.18 -0.03 -0.04 2.97 3.05 2w03A1 CYS 505 HB3 -0.02 0.00 -0.40 -0.04 2.97 2.51 2w03A1 LEU 506 H -0.20 0.59 0.02 -0.55 8.37 8.23 2w03A1 LEU 506 HA -0.27 0.08 0.47 -0.75 4.35 3.88 2w03A1 LEU 506 HB2 -0.91 0.11 0.15 -0.04 1.64 0.95 2w03A1 LEU 506 HB3 -0.98 -0.07 0.01 -0.04 1.64 0.56 2w03A1 LEU 506 HG -0.23 0.02 0.10 -0.04 1.64 1.50 2w03A1 LEU 506 HD13 -0.14 -0.01 -0.02 -0.04 0.93 0.72 2w03A1 LEU 506 HD23 -0.25 -0.00 -0.02 -0.04 0.89 0.57 2w03A1 PHE 507 H -0.05 0.43 -0.31 -0.55 8.34 7.85 2w03A1 PHE 507 HA 0.42 0.06 0.57 -0.75 4.62 4.92 2w03A1 PHE 507 HB2 0.01 0.29 0.18 -0.04 3.15 3.59 2w03A1 PHE 507 HB3 0.33 -0.03 -0.00 -0.04 3.06 3.31 2w03A1 PHE 507 HD2 0.37 0.06 0.06 -0.04 7.28 7.73 2w03A1 PHE 507 HE2 0.23 -0.01 -0.06 -0.04 7.38 7.50 2w03A1 PHE 507 HZ 0.28 -0.00 -0.05 -0.04 7.32 7.50 2w03A1 ILE 508 H -0.08 0.37 0.21 -0.55 8.25 8.20 2w03A1 ILE 508 HA -0.12 0.08 0.54 -0.75 4.18 3.92 2w03A1 ILE 508 HB -0.16 0.03 0.25 -0.04 1.89 1.98 2w03A1 ILE 508 HG12 -1.52 -0.07 -0.16 -0.04 1.49 -0.30 2w03A1 ILE 508 HG13 -0.45 0.05 -0.04 -0.04 1.21 0.73 2w03A1 ILE 508 HG23 -0.08 0.00 -0.01 -0.04 0.93 0.81 2w03A1 ILE 508 HD13 -0.70 0.03 -0.10 -0.04 0.88 0.06 2w03A1 ASN 509 H -0.41 0.63 0.18 -0.55 8.53 8.38 2w03A1 ASN 509 HA -0.09 0.12 0.76 -0.75 4.76 4.80 2w03A1 ASN 509 HB2 -0.79 -0.01 0.06 -0.04 2.88 2.09 2w03A1 ASN 509 HB3 -0.27 0.18 0.18 -0.04 2.79 2.84 2w03A1 ASN 509 HD21 -0.12 -0.10 0.03 -0.04 7.03 6.80 2w03A1 ASN 509 HD22 0.13 0.07 0.01 -0.04 7.74 7.91 2w03A1 HIS 510 H 0.08 0.15 -0.40 -0.55 8.41 7.69 2w03A1 HIS 510 HA 0.08 0.10 0.53 -0.75 4.63 4.58 2w03A1 HIS 510 HB2 0.01 0.05 0.02 -0.04 3.26 3.30 2w03A1 HIS 510 HB3 -0.01 0.12 0.19 -0.04 3.20 3.46 2w03A1 HIS 510 HD2 0.25 -0.06 -0.53 -0.04 6.97 6.59 2w03A1 HIS 510 HE1 0.12 -0.02 -0.17 -0.04 7.75 7.63 2w03A1 LEU 511 H 0.23 0.61 0.16 -0.55 8.37 8.82 2w03A1 LEU 511 HA 0.23 0.01 0.52 -0.75 4.35 4.35 2w03A1 LEU 511 HB2 0.30 0.11 0.25 -0.04 1.64 2.26 2w03A1 LEU 511 HB3 0.01 -0.06 0.03 -0.04 1.64 1.58 2w03A1 LEU 511 HG -0.02 0.09 0.11 -0.04 1.64 1.78 2w03A1 LEU 511 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.89 2w03A1 LEU 511 HD23 0.16 -0.02 -0.02 -0.04 0.89 0.97 2w03A1 SER 512 H 0.58 0.62 0.07 -0.55 8.46 9.18 2w03A1 SER 512 HA 0.82 -0.04 0.40 -0.75 4.49 4.92 2w03A1 SER 512 HB2 0.53 0.27 0.22 -0.04 3.95 4.92 2w03A1 SER 512 HB3 0.26 -0.03 -0.13 -0.04 3.93 4.00 2w03A1 GLU 513 H 0.15 0.17 -0.65 -0.55 8.60 7.72 2w03A1 GLU 513 HA 0.03 -0.02 0.28 -0.75 4.29 3.83 2w03A1 GLU 513 HB2 0.06 0.20 -0.02 -0.04 2.09 2.29 2w03A1 GLU 513 HB3 0.05 -0.01 -0.12 -0.04 1.99 1.87 2w03A1 GLU 513 HG2 0.08 0.05 -0.06 -0.04 2.34 2.36 2w03A1 GLU 513 HG3 0.04 -0.02 0.03 -0.04 2.34 2.35 2w03A1 THR 514 H -0.06 0.51 0.03 -0.55 8.28 8.22 2w03A1 THR 514 HA -1.33 -0.00 0.47 -0.75 4.39 2.78 2w03A1 THR 514 HB -0.05 -0.03 0.15 -0.04 4.32 4.35 2w03A1 THR 514 HG23 -0.63 -0.02 -0.08 -0.04 1.22 0.44 2w03A1 ILE 515 H -0.17 0.68 -0.06 -0.55 8.25 8.14 2w03A1 ILE 515 HA -0.37 -0.06 0.45 -0.75 4.18 3.45 2w03A1 ILE 515 HB -0.17 0.30 0.17 -0.04 1.89 2.15 2w03A1 ILE 515 HG12 -0.91 -0.06 -0.01 -0.04 1.49 0.47 2w03A1 ILE 515 HG13 -0.73 -0.04 -0.01 -0.04 1.21 0.39 2w03A1 ILE 515 HG23 -0.14 -0.03 -0.07 -0.04 0.93 0.66 2w03A1 ILE 515 HD13 -1.50 -0.01 -0.15 -0.04 0.88 -0.83 2w03A1 LEU 516 H -0.02 0.78 0.11 -0.55 8.37 8.69 2w03A1 LEU 516 HA -0.02 -0.08 0.13 -0.75 4.35 3.63 2w03A1 LEU 516 HB2 -0.02 0.02 -0.04 -0.04 1.64 1.55 2w03A1 LEU 516 HB3 -0.04 0.12 -0.02 -0.04 1.64 1.66 2w03A1 LEU 516 HG -0.31 0.01 -0.24 -0.04 1.64 1.06 2w03A1 LEU 516 HD13 -0.45 -0.01 -0.28 -0.04 0.93 0.15 2w03A1 LEU 516 HD23 -0.15 0.00 -0.17 -0.04 0.89 0.53 2w03A1 ALA 517 H -0.10 0.42 -0.75 -0.55 8.40 7.43 2w03A1 ALA 517 HA 0.06 -0.02 0.48 -0.75 4.34 4.10 2w03A1 ALA 517 HB3 -0.02 0.03 0.13 -0.04 1.41 1.51 2w03A1 LEU 518 H -0.15 0.63 0.23 -0.55 8.37 8.54 2w03A1 LEU 518 HA -0.12 -0.03 0.48 -0.75 4.35 3.94 2w03A1 LEU 518 HB2 -0.15 -0.00 0.13 -0.04 1.64 1.57 2w03A1 LEU 518 HB3 -0.11 -0.10 0.05 -0.04 1.64 1.44 2w03A1 LEU 518 HG -0.19 0.25 0.15 -0.04 1.64 1.80 2w03A1 LEU 518 HD13 0.14 -0.03 -0.05 -0.04 0.93 0.96 2w03A1 LEU 518 HD23 -0.35 -0.03 -0.02 -0.04 0.89 0.44 2w03A1 SER 519 H -0.08 0.60 -0.23 -0.55 8.46 8.21 2w03A1 SER 519 HA -0.06 0.10 0.30 -0.75 4.49 4.07 2w03A1 SER 519 HB2 -0.04 -0.04 -0.11 -0.04 3.95 3.72 2w03A1 SER 519 HB3 -0.11 -0.04 -0.14 -0.04 3.93 3.59 2w03A1 GLN 520 H 0.02 0.37 -0.70 -0.55 8.47 7.61 2w03A1 GLN 520 HA -0.15 -0.04 0.49 -0.75 4.36 3.91 2w03A1 GLN 520 HB2 0.09 0.19 0.18 -0.04 2.15 2.56 2w03A1 GLN 520 HB3 -0.05 0.08 0.14 -0.04 2.02 2.16 2w03A1 GLN 520 HG2 -0.53 -0.10 0.03 -0.04 2.40 1.75 2w03A1 GLN 520 HG3 -0.25 0.01 0.06 -0.04 2.39 2.17 2w03A1 GLN 520 HE21 -0.07 -0.05 -0.03 -0.04 6.97 6.78 2w03A1 GLN 520 HE22 -0.14 0.02 -0.01 -0.04 7.69 7.53 2w03A1 GLY 521 H -0.21 0.12 0.18 -0.55 8.43 7.96 2w03A1 GLY 521 HA2 -0.09 -0.01 0.41 -0.51 4.01 3.81 2w03A1 GLY 521 HA3 -0.08 0.11 0.57 -0.51 4.01 4.09 2w03A1 ARG 522 H -0.05 0.47 -0.93 -0.55 8.46 7.40 2w03A1 ARG 522 HA -0.03 0.16 0.87 -0.75 4.34 4.59 2w03A1 ARG 522 HB2 -0.04 0.02 0.10 -0.04 1.90 1.94 2w03A1 ARG 522 HB3 -0.03 -0.13 0.12 -0.04 1.80 1.72 2w03A1 ARG 522 HG2 -0.04 0.13 -0.29 -0.04 1.67 1.42 2w03A1 ARG 522 HG3 -0.04 -0.06 -0.05 -0.04 1.67 1.49 2w03A1 ARG 522 HD2 -0.03 0.30 -0.04 -0.04 3.22 3.41 2w03A1 ARG 522 HD3 -0.03 -0.01 -0.09 -0.04 3.22 3.04 2w03A1 PRO 523 HA -0.00 0.08 0.27 -0.51 4.44 4.28 2w03A1 PRO 523 HB2 -0.01 -0.03 0.06 -0.04 2.28 2.25 2w03A1 PRO 523 HB3 0.01 0.10 0.15 -0.04 2.02 2.23 2w03A1 PRO 523 HG2 -0.01 -0.09 0.10 -0.04 2.03 1.99 2w03A1 PRO 523 HG3 -0.01 0.25 0.16 -0.04 2.03 2.40 2w03A1 PRO 523 HD2 -0.02 0.19 -0.14 -0.04 3.68 3.67 2w03A1 PRO 523 HD3 -0.02 0.07 0.00 -0.04 3.65 3.66 2w03A1 GLN 524 H -0.01 0.12 -0.29 -0.55 8.47 7.74 2w03A1 GLN 524 HA -0.01 0.04 0.36 -0.75 4.36 3.99 2w03A1 GLN 524 HB2 -0.01 -0.01 0.09 -0.04 2.15 2.17 2w03A1 GLN 524 HB3 -0.01 0.01 0.09 -0.04 2.02 2.07 2w03A1 GLN 524 HG2 -0.02 0.06 -0.22 -0.04 2.40 2.18 2w03A1 GLN 524 HG3 -0.01 -0.03 -0.05 -0.04 2.39 2.26 2w03A1 GLN 524 HE21 -0.02 0.07 0.04 -0.04 6.97 7.02 2w03A1 GLN 524 HE22 -0.02 -0.05 -0.01 -0.04 7.69 7.58 2w03A1 LEU 525 H -0.03 0.76 -0.31 -0.55 8.37 8.23 2w03A1 LEU 525 HA -0.05 -0.03 0.53 -0.75 4.35 4.04 2w03A1 LEU 525 HB2 -0.07 0.19 0.07 -0.04 1.64 1.79 2w03A1 LEU 525 HB3 -0.11 -0.06 -0.07 -0.04 1.64 1.36 2w03A1 LEU 525 HG -0.05 0.05 0.05 -0.04 1.64 1.65 2w03A1 LEU 525 HD13 -0.06 0.00 -0.07 -0.04 0.93 0.75 2w03A1 LEU 525 HD23 -0.04 -0.05 -0.02 -0.04 0.89 0.73 2w03A1 ALA 526 H -0.03 0.58 -0.03 -0.55 8.40 8.38 2w03A1 ALA 526 HA -0.10 -0.05 0.33 -0.75 4.34 3.77 2w03A1 ALA 526 HB3 0.07 0.01 0.12 -0.04 1.41 1.57 2w03A1 PRO 527 HA 0.25 0.05 0.23 -0.51 4.44 4.46 2w03A1 PRO 527 HB2 0.06 0.01 0.01 -0.04 2.28 2.32 2w03A1 PRO 527 HB3 0.07 0.05 0.11 -0.04 2.02 2.21 2w03A1 PRO 527 HG2 0.02 0.10 0.09 -0.04 2.03 2.21 2w03A1 PRO 527 HG3 0.02 0.00 0.07 -0.04 2.03 2.08 2w03A1 PRO 527 HD2 0.01 0.23 -0.17 -0.04 3.68 3.71 2w03A1 PRO 527 HD3 0.04 0.10 0.13 -0.04 3.65 3.87 2w03A1 LEU 528 H 0.01 0.30 -0.24 -0.55 8.37 7.89 2w03A1 LEU 528 HA 0.03 -0.01 0.44 -0.75 4.35 4.05 2w03A1 LEU 528 HB2 -0.04 0.14 0.15 -0.04 1.64 1.85 2w03A1 LEU 528 HB3 -0.02 -0.07 0.04 -0.04 1.64 1.56 2w03A1 LEU 528 HG -0.01 0.21 0.10 -0.04 1.64 1.91 2w03A1 LEU 528 HD13 -0.02 -0.03 -0.00 -0.04 0.93 0.84 2w03A1 LEU 528 HD23 0.01 -0.03 -0.01 -0.04 0.89 0.82 2w03A1 MET 529 H -0.13 0.74 -0.00 -0.55 8.47 8.54 2w03A1 MET 529 HA -0.11 -0.04 0.36 -0.75 4.52 3.97 2w03A1 MET 529 HB2 -0.52 0.21 0.20 -0.04 2.15 2.00 2w03A1 MET 529 HB3 -1.20 -0.07 -0.00 -0.04 2.03 0.72 2w03A1 MET 529 HG2 -0.61 -0.04 0.01 -0.04 2.63 1.94 2w03A1 MET 529 HG3 -0.31 0.06 0.01 -0.04 2.56 2.28 2w03A1 MET 529 HE3 -0.14 -0.00 -0.17 -0.04 2.10 1.75 2w03A1 TRP 530 H -0.00 0.50 -0.09 -0.55 7.97 7.83 2w03A1 TRP 530 HA 0.17 -0.03 0.36 -0.75 4.62 4.37 2w03A1 TRP 530 HB2 0.12 0.13 0.08 -0.04 3.23 3.52 2w03A1 TRP 530 HB3 0.43 -0.03 -0.06 -0.04 3.23 3.53 2w03A1 TRP 530 HD1 -0.03 0.00 -0.15 -0.04 7.22 7.00 2w03A1 TRP 530 HE1 -0.06 -0.01 -0.00 -0.04 10.20 10.09 2w03A1 TRP 530 HE3 0.62 -0.04 0.03 -0.04 7.59 8.16 2w03A1 TRP 530 HZ2 0.24 -0.03 0.02 -0.04 7.44 7.63 2w03A1 TRP 530 HZ3 0.79 0.00 -0.02 -0.04 7.13 7.87 2w03A1 TRP 530 HH2 0.60 0.07 0.07 -0.04 7.19 7.89 2w03A1 ARG 531 H 0.17 0.65 -0.11 -0.55 8.46 8.61 2w03A1 ARG 531 HA -0.03 0.01 0.59 -0.75 4.34 4.16 2w03A1 ARG 531 HB2 0.08 0.09 0.15 -0.04 1.90 2.18 2w03A1 ARG 531 HB3 0.03 0.08 0.16 -0.04 1.80 2.03 2w03A1 ARG 531 HG2 -0.02 -0.05 -0.00 -0.04 1.67 1.56 2w03A1 ARG 531 HG3 0.01 -0.01 0.06 -0.04 1.67 1.69 2w03A1 ARG 531 HD2 0.03 -0.00 0.00 -0.04 3.22 3.21 2w03A1 ARG 531 HD3 0.01 -0.00 -0.00 -0.04 3.22 3.19 2w03A1 ARG 532 H 0.06 0.65 -0.02 -0.55 8.46 8.59 2w03A1 ARG 532 HA 0.02 -0.05 0.43 -0.75 4.34 3.98 2w03A1 ARG 532 HB2 0.23 0.24 0.19 -0.04 1.90 2.51 2w03A1 ARG 532 HB3 0.10 -0.06 0.05 -0.04 1.80 1.84 2w03A1 ARG 532 HG2 0.04 -0.00 0.04 -0.04 1.67 1.70 2w03A1 ARG 532 HG3 0.08 -0.04 -0.05 -0.04 1.67 1.62 2w03A1 ARG 532 HD2 0.06 0.05 -0.04 -0.04 3.22 3.25 2w03A1 ARG 532 HD3 0.03 -0.03 0.02 -0.04 3.22 3.20 2w03A1 VAL 533 H 0.12 0.48 -0.15 -0.55 8.24 8.13 2w03A1 VAL 533 HA 0.07 -0.01 0.48 -0.75 4.13 3.92 2w03A1 VAL 533 HB 0.29 0.29 0.22 -0.04 2.12 2.88 2w03A1 VAL 533 HG13 0.50 -0.03 -0.06 -0.04 0.97 1.34 2w03A1 VAL 533 HG23 0.03 0.07 -0.04 -0.04 0.95 0.96 2w03A1 GLN 534 H -0.22 0.54 -0.17 -0.55 8.47 8.08 2w03A1 GLN 534 HA -0.47 -0.01 0.23 -0.75 4.36 3.35 2w03A1 GLN 534 HB2 -1.08 0.09 0.17 -0.04 2.15 1.29 2w03A1 GLN 534 HB3 -0.38 0.10 0.14 -0.04 2.02 1.83 2w03A1 GLN 534 HG2 -0.40 -0.09 0.10 -0.04 2.40 1.97 2w03A1 GLN 534 HG3 -1.34 0.04 0.12 -0.04 2.39 1.17 2w03A1 GLN 534 HE21 -0.05 -0.07 0.01 -0.04 6.97 6.83 2w03A1 GLN 534 HE22 -0.12 -0.02 0.03 -0.04 7.69 7.54 2w03A1 GLN 535 H -0.10 0.39 -0.27 -0.55 8.47 7.95 2w03A1 GLN 535 HA -0.06 0.05 0.62 -0.75 4.36 4.21 2w03A1 GLN 535 HB2 -0.03 0.12 0.17 -0.04 2.15 2.37 2w03A1 GLN 535 HB3 -0.02 -0.05 -0.00 -0.04 2.02 1.90 2w03A1 GLN 535 HG2 -0.03 -0.05 0.03 -0.04 2.40 2.31 2w03A1 GLN 535 HG3 -0.06 0.04 0.01 -0.04 2.39 2.34 2w03A1 GLN 535 HE21 -0.00 -0.03 -0.02 -0.04 6.97 6.88 2w03A1 GLN 535 HE22 -0.01 -0.03 -0.01 -0.04 7.69 7.60 2w03A1 GLN 536 H -0.03 0.48 -0.04 -0.55 8.47 8.34 2w03A1 GLN 536 HA -0.01 -0.03 0.47 -0.75 4.36 4.03 2w03A1 GLN 536 HB2 -0.03 0.10 0.20 -0.04 2.15 2.37 2w03A1 GLN 536 HB3 0.01 0.22 0.22 -0.04 2.02 2.43 2w03A1 GLN 536 HG2 -0.06 0.01 -0.09 -0.04 2.40 2.22 2w03A1 GLN 536 HG3 0.01 -0.03 -0.14 -0.04 2.39 2.19 2w03A1 GLN 536 HE21 -0.05 0.00 0.08 -0.04 6.97 6.96 2w03A1 GLN 536 HE22 -0.08 0.03 0.04 -0.04 7.69 7.64 2w03A1 LEU 537 H 0.01 0.69 -0.12 -0.55 8.37 8.41 2w03A1 LEU 537 HA 0.12 -0.02 0.36 -0.75 4.35 4.06 2w03A1 LEU 537 HB2 -0.05 0.17 0.10 -0.04 1.64 1.82 2w03A1 LEU 537 HB3 0.07 -0.04 -0.07 -0.04 1.64 1.55 2w03A1 LEU 537 HG 0.17 0.09 -0.08 -0.04 1.64 1.78 2w03A1 LEU 537 HD13 0.09 -0.01 -0.08 -0.04 0.93 0.88 2w03A1 LEU 537 HD23 0.41 -0.03 -0.01 -0.04 0.89 1.23 2w03A1 ARG 538 H -0.02 0.39 -0.40 -0.55 8.46 7.87 2w03A1 ARG 538 HA -0.00 0.02 0.58 -0.75 4.34 4.18 2w03A1 ARG 538 HB2 -0.03 0.13 0.27 -0.04 1.90 2.22 2w03A1 ARG 538 HB3 -0.02 -0.07 0.02 -0.04 1.80 1.69 2w03A1 ARG 538 HG2 -0.02 -0.07 0.04 -0.04 1.67 1.58 2w03A1 ARG 538 HG3 -0.03 0.03 0.03 -0.04 1.67 1.66 2w03A1 ARG 538 HD2 -0.07 0.11 0.02 -0.04 3.22 3.24 2w03A1 ARG 538 HD3 -0.03 -0.05 0.03 -0.04 3.22 3.13 2w03A1 ALA 539 H -0.01 0.74 0.14 -0.55 8.40 8.73 2w03A1 ALA 539 HA -0.01 -0.00 0.45 -0.75 4.34 4.03 2w03A1 ALA 539 HB3 -0.00 -0.00 0.09 -0.04 1.41 1.45 2w03A1 ILE 540 H 0.02 0.69 -0.05 -0.55 8.25 8.36 2w03A1 ILE 540 HA 0.02 0.03 0.45 -0.75 4.18 3.93 2w03A1 ILE 540 HB 0.07 0.14 0.07 -0.04 1.89 2.12 2w03A1 ILE 540 HG12 0.03 -0.02 0.03 -0.04 1.49 1.50 2w03A1 ILE 540 HG13 0.02 -0.04 0.04 -0.04 1.21 1.19 2w03A1 ILE 540 HG23 0.10 -0.01 -0.23 -0.04 0.93 0.75 2w03A1 ILE 540 HD13 0.03 0.01 -0.13 -0.04 0.88 0.75 2w03A1 GLN 541 H 0.02 0.41 -0.26 -0.55 8.47 8.10 2w03A1 GLN 541 HA -0.02 -0.03 0.44 -0.75 4.36 3.99 2w03A1 GLN 541 HB2 -0.03 0.05 0.17 -0.04 2.15 2.30 2w03A1 GLN 541 HB3 -0.02 0.18 0.24 -0.04 2.02 2.38 2w03A1 GLN 541 HG2 -0.06 0.05 -0.40 -0.04 2.40 1.95 2w03A1 GLN 541 HG3 -0.13 -0.08 0.00 -0.04 2.39 2.14 2w03A1 GLN 541 HE21 -0.07 -0.05 -0.04 -0.04 6.97 6.77 2w03A1 GLN 541 HE22 -0.14 -0.04 -0.03 -0.04 7.69 7.44 2w03A1 GLY 542 H -0.01 0.60 -0.10 -0.55 8.43 8.38 2w03A1 GLY 542 HA2 -0.02 -0.07 0.37 -0.51 4.01 3.78 2w03A1 GLY 542 HA3 -0.01 -0.00 0.31 -0.51 4.01 3.80 2w03A1 GLU 543 H 0.00 0.28 -0.68 -0.55 8.60 7.65 2w03A1 GLU 543 HA -0.00 -0.00 0.54 -0.75 4.29 4.07 2w03A1 GLU 543 HB2 0.02 0.14 0.07 -0.04 2.09 2.28 2w03A1 GLU 543 HB3 0.01 -0.11 0.05 -0.04 1.99 1.90 2w03A1 GLU 543 HG2 0.00 -0.10 0.00 -0.04 2.34 2.21 2w03A1 GLU 543 HG3 0.01 0.27 0.08 -0.04 2.34 2.66 2w03A1 LEU 544 H 0.00 0.39 0.06 -0.55 8.37 8.27 2w03A1 LEU 544 HA 0.02 -0.05 0.40 -0.75 4.35 3.97 2w03A1 LEU 544 HB2 -0.05 0.12 0.13 -0.04 1.64 1.80 2w03A1 LEU 544 HB3 0.00 -0.12 0.06 -0.04 1.64 1.54 2w03A1 LEU 544 HG 0.04 0.14 0.03 -0.04 1.64 1.81 2w03A1 LEU 544 HD13 -0.07 -0.03 -0.02 -0.04 0.93 0.76 2w03A1 LEU 544 HD23 0.17 -0.03 -0.07 -0.04 0.89 0.92 2w03A1 LYS 545 H -0.01 0.10 0.15 -0.55 8.42 8.10 2w03A1 LYS 545 HA -0.02 0.23 0.91 -0.75 4.32 4.69 2w03A1 LYS 545 HB2 -0.02 -0.01 0.16 -0.04 1.87 1.95 2w03A1 LYS 545 HB3 -0.02 -0.03 0.25 -0.04 1.79 1.95 2w03A1 LYS 545 HG2 -0.00 -0.08 0.07 -0.04 1.46 1.41 2w03A1 LYS 545 HG3 -0.01 0.19 -0.06 -0.04 1.46 1.54 2w03A1 LYS 545 HD2 0.01 0.10 -0.02 -0.04 1.69 1.74 2w03A1 LYS 545 HD3 0.01 -0.06 0.02 -0.04 1.68 1.62 2w03A1 LYS 545 HE2 0.01 -0.05 0.01 -0.04 2.99 2.91 2w03A1 LYS 545 HE3 0.01 0.07 -0.01 -0.04 2.99 3.02 2w03A1 GLN 546 H -0.03 0.24 -0.14 -0.55 8.47 7.99 2w03A1 GLN 546 HA -0.04 0.07 0.51 -0.75 4.36 4.15 2w03A1 GLN 546 HB2 0.00 0.14 -0.07 -0.04 2.15 2.18 2w03A1 GLN 546 HB3 -0.03 -0.05 0.17 -0.04 2.02 2.07 2w03A1 GLN 546 HG2 -0.06 -0.15 -0.70 -0.04 2.40 1.46 2w03A1 GLN 546 HG3 -0.07 0.12 0.09 -0.04 2.39 2.49 2w03A1 GLN 546 HE21 -0.03 -0.13 0.09 -0.04 6.97 6.87 2w03A1 GLN 546 HE22 -0.04 0.01 0.08 -0.04 7.69 7.70 2w03A1 PRO 547 HA -0.11 0.10 0.38 -0.51 4.44 4.30 2w03A1 PRO 547 HB2 -0.08 -0.05 0.06 -0.04 2.28 2.17 2w03A1 PRO 547 HB3 -0.07 0.03 0.09 -0.04 2.02 2.04 2w03A1 PRO 547 HG2 -0.04 -0.00 0.07 -0.04 2.03 2.01 2w03A1 PRO 547 HG3 -0.04 0.03 0.08 -0.04 2.03 2.06 2w03A1 PRO 547 HD2 -0.04 0.15 0.21 -0.04 3.68 3.96 2w03A1 PRO 547 HD3 -0.04 0.13 0.19 -0.04 3.65 3.89 2w03A1 SER 548 H -0.21 0.09 0.06 -0.55 8.46 7.86 2w03A1 SER 548 HA -0.40 0.12 0.63 -0.75 4.49 4.09 2w03A1 SER 548 HB2 -1.62 -0.14 0.16 -0.04 3.95 2.31 2w03A1 SER 548 HB3 -1.22 0.25 -0.15 -0.04 3.93 2.77 2w03A1 PRO 549 HA -0.14 0.09 0.42 -0.51 4.44 4.30 2w03A1 PRO 549 HB2 -0.12 0.01 0.08 -0.04 2.28 2.21 2w03A1 PRO 549 HB3 -0.10 0.08 0.08 -0.04 2.02 2.04 2w03A1 PRO 549 HG2 -0.07 0.08 0.06 -0.04 2.03 2.05 2w03A1 PRO 549 HG3 -0.09 0.07 0.08 -0.04 2.03 2.05 2w03A1 PRO 549 HD2 -0.11 0.14 0.07 -0.04 3.68 3.74 2w03A1 PRO 549 HD3 -0.13 0.09 0.00 -0.04 3.65 3.57 2w03A1 GLU 550 H -0.25 0.16 -0.10 -0.55 8.60 7.86 2w03A1 GLU 550 HA -0.22 0.07 0.30 -0.75 4.29 3.68 2w03A1 GLU 550 HB2 -1.44 0.06 -0.05 -0.04 2.09 0.63 2w03A1 GLU 550 HB3 -1.02 0.06 0.04 -0.04 1.99 1.03 2w03A1 GLU 550 HG2 -0.29 0.03 0.00 -0.04 2.34 2.04 2w03A1 GLU 550 HG3 -0.19 -0.02 0.03 -0.04 2.34 2.12 2w03A1 LEU 551 H -0.47 0.14 -0.45 -0.55 8.37 7.04 2w03A1 LEU 551 HA 0.02 0.06 0.53 -0.75 4.35 4.21 2w03A1 LEU 551 HB2 -0.47 -0.06 0.09 -0.04 1.64 1.16 2w03A1 LEU 551 HB3 -0.36 0.19 0.16 -0.04 1.64 1.59 2w03A1 LEU 551 HG -0.01 -0.01 -0.17 -0.04 1.64 1.41 2w03A1 LEU 551 HD13 0.31 -0.01 0.04 -0.04 0.93 1.23 2w03A1 LEU 551 HD23 -0.06 0.05 0.03 -0.04 0.89 0.87 2w03A1 ASP 552 H -0.16 0.35 0.06 -0.55 8.40 8.10 2w03A1 ASP 552 HA -0.02 0.02 0.41 -0.75 4.63 4.29 2w03A1 ASP 552 HB2 -0.09 0.10 0.19 -0.04 2.71 2.88 2w03A1 ASP 552 HB3 -0.04 -0.03 -0.01 -0.04 2.70 2.59 2w03A1 ALA 553 H -0.07 0.60 -0.20 -0.55 8.40 8.18 2w03A1 ALA 553 HA -0.07 -0.01 0.25 -0.75 4.34 3.76 2w03A1 ALA 553 HB3 -0.08 0.04 0.03 -0.04 1.41 1.37 2w03A1 LEU 554 H 0.14 0.41 -0.20 -0.55 8.37 8.17 2w03A1 LEU 554 HA 0.21 0.14 0.30 -0.75 4.35 4.25 2w03A1 LEU 554 HB2 0.41 0.07 0.15 -0.04 1.64 2.23 2w03A1 LEU 554 HB3 0.33 0.03 0.11 -0.04 1.64 2.07 2w03A1 LEU 554 HG 0.28 -0.03 -0.07 -0.04 1.64 1.78 2w03A1 LEU 554 HD13 0.11 0.03 -0.06 -0.04 0.93 0.97 2w03A1 LEU 554 HD23 0.07 -0.03 -0.03 -0.04 0.89 0.86 2w03A1 ILE 555 H 0.18 0.66 -0.03 -0.55 8.25 8.51 2w03A1 ILE 555 HA 0.21 -0.01 0.43 -0.75 4.18 4.06 2w03A1 ILE 555 HB 0.07 0.08 0.18 -0.04 1.89 2.18 2w03A1 ILE 555 HG12 0.01 0.01 -0.01 -0.04 1.49 1.45 2w03A1 ILE 555 HG13 0.13 -0.00 0.01 -0.04 1.21 1.31 2w03A1 ILE 555 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.82 2w03A1 ILE 555 HD13 0.02 0.01 -0.24 -0.04 0.88 0.63 2w03A1 ALA 556 H 0.15 0.62 -0.14 -0.55 8.40 8.48 2w03A1 ALA 556 HA 0.17 0.02 0.49 -0.75 4.34 4.27 2w03A1 ALA 556 HB3 0.11 -0.02 0.13 -0.04 1.41 1.59 2w03A1 GLY 557 H 0.49 0.53 -0.90 -0.55 8.43 8.00 2w03A1 GLY 557 HA2 -0.27 -0.05 0.32 -0.51 4.01 3.51 2w03A1 GLY 557 HA3 0.02 -0.06 0.17 -0.51 4.01 3.63 2w03A1 HIS 558 H 0.22 0.43 -0.26 -0.55 8.41 8.25 2w03A1 HIS 558 HA -0.04 0.03 0.54 -0.75 4.63 4.41 2w03A1 HIS 558 HB2 0.04 0.18 -0.14 -0.04 3.26 3.31 2w03A1 HIS 558 HB3 0.03 -0.00 -0.13 -0.04 3.20 3.05 2w03A1 HIS 558 HD2 0.02 0.15 -0.01 -0.04 6.97 7.09 2w03A1 HIS 558 HE1 0.00 -0.06 -0.00 -0.04 7.75 7.65 2w03A1 PRO 559 HA -0.10 0.04 0.18 -0.51 4.44 4.05 2w03A1 PRO 559 HB2 -0.02 0.00 -0.22 -0.04 2.28 2.01 2w03A1 PRO 559 HB3 -0.06 0.03 -0.09 -0.04 2.02 1.85 2w03A1 PRO 559 HG2 0.06 -0.02 -0.04 -0.04 2.03 1.99 2w03A1 PRO 559 HG3 -0.02 0.03 0.00 -0.04 2.03 2.00 2w03A1 PRO 559 HD2 0.17 0.03 0.12 -0.04 3.68 3.96 2w03A1 PRO 559 HD3 -0.18 0.14 0.19 -0.04 3.65 3.77 2w03A1 VAL 560 H -0.06 0.81 0.20 -0.55 8.24 8.64 2w03A1 VAL 560 HA -0.03 0.09 0.80 -0.75 4.13 4.24 2w03A1 VAL 560 HB -0.16 0.05 0.01 -0.04 2.12 1.98 2w03A1 VAL 560 HG13 -0.11 0.02 -0.11 -0.04 0.97 0.73 2w03A1 VAL 560 HG23 -0.13 -0.00 -0.09 -0.04 0.95 0.69 2w03A1 ALA 561 H -0.05 0.09 0.13 -0.55 8.40 8.02 2w03A1 ALA 561 HA 0.02 0.19 0.52 -0.75 4.34 4.32 2w03A1 ALA 561 HB3 -0.04 -0.01 0.09 -0.04 1.41 1.40 2w03A1 CYS 562 H 0.07 0.60 0.28 -0.55 8.50 8.90 2w03A1 CYS 562 HA 0.34 0.02 0.92 -0.75 4.58 5.10 2w03A1 CYS 562 HB2 -0.04 0.04 -0.11 -0.04 2.97 2.81 2w03A1 CYS 562 HB3 -0.05 0.08 0.05 -0.04 2.97 3.02 2w03A1 LYS 563 H -1.18 0.08 0.11 -0.55 8.42 6.88 2w03A1 LYS 563 HA -1.29 0.16 0.51 -0.75 4.32 2.94 2w03A1 LYS 563 HB2 -1.29 -0.01 0.05 -0.04 1.87 0.57 2w03A1 LYS 563 HB3 -1.65 -0.04 -0.00 -0.04 1.79 0.06 2w03A1 LYS 563 HG2 -0.60 -0.01 -0.20 -0.04 1.46 0.60 2w03A1 LYS 563 HG3 -1.04 0.08 -0.09 -0.04 1.46 0.37 2w03A1 LYS 563 HD2 -0.21 0.03 -0.08 -0.04 1.69 1.39 2w03A1 LYS 563 HD3 -0.19 0.01 -0.06 -0.04 1.68 1.39 2w03A1 LYS 563 HE2 -0.17 -0.02 -0.06 -0.04 2.99 2.70 2w03A1 LYS 563 HE3 -0.34 -0.03 -0.15 -0.04 2.99 2.43 2w03A1 THR 564 H -0.53 0.49 0.23 -0.55 8.28 7.93 2w03A1 THR 564 HA -0.26 0.15 0.80 -0.75 4.39 4.32 2w03A1 THR 564 HB -0.25 -0.15 0.03 -0.04 4.32 3.91 2w03A1 THR 564 HG23 -0.26 0.08 -0.08 -0.04 1.22 0.92 2w03A1 ASN 565 H -0.23 0.28 0.15 -0.55 8.53 8.18 2w03A1 ASN 565 HA -0.28 0.12 0.51 -0.75 4.76 4.36 2w03A1 ASN 565 HB2 -0.32 0.05 0.20 -0.04 2.88 2.77 2w03A1 ASN 565 HB3 -0.68 -0.05 0.02 -0.04 2.79 2.04 2w03A1 ASN 565 HD21 -0.46 -0.10 0.03 -0.04 7.03 6.47 2w03A1 ASN 565 HD22 -0.44 0.68 0.27 -0.04 7.74 8.20 2w03A1 LEU 566 H -0.13 0.13 0.04 -0.55 8.37 7.87 2w03A1 LEU 566 HA -0.07 0.10 0.50 -0.75 4.35 4.13 2w03A1 LEU 566 HB2 -0.01 0.01 0.08 -0.04 1.64 1.68 2w03A1 LEU 566 HB3 0.08 -0.02 0.07 -0.04 1.64 1.74 2w03A1 LEU 566 HG 0.26 0.06 -0.21 -0.04 1.64 1.70 2w03A1 LEU 566 HD13 0.03 -0.00 -0.10 -0.04 0.93 0.82 2w03A1 LEU 566 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.86 2w03A1 LYS 567 H -0.06 0.09 -0.22 -0.55 8.42 7.68 2w03A1 LYS 567 HA 0.16 0.09 0.21 -0.75 4.32 4.03 2w03A1 LYS 567 HB2 -0.29 -0.01 0.03 -0.04 1.87 1.56 2w03A1 LYS 567 HB3 -0.16 0.04 -0.05 -0.04 1.79 1.58 2w03A1 LYS 567 HG2 -0.05 -0.01 -0.02 -0.04 1.46 1.34 2w03A1 LYS 567 HG3 0.08 0.00 0.00 -0.04 1.46 1.51 2w03A1 LYS 567 HD2 -0.58 0.08 -0.03 -0.04 1.69 1.12 2w03A1 LYS 567 HD3 -0.56 0.04 -0.01 -0.04 1.68 1.11 2w03A1 LYS 567 HE2 -0.15 -0.08 -0.05 -0.04 2.99 2.67 2w03A1 LYS 567 HE3 -0.09 0.02 -0.01 -0.04 2.99 2.87 2w03A1 VAL 568 H -0.10 0.24 -0.36 -0.55 8.24 7.46 2w03A1 VAL 568 HA -0.05 0.03 0.53 -0.75 4.13 3.89 2w03A1 VAL 568 HB -0.12 0.18 0.20 -0.04 2.12 2.34 2w03A1 VAL 568 HG13 -0.05 -0.00 -0.10 -0.04 0.97 0.78 2w03A1 VAL 568 HG23 -0.12 0.01 0.25 -0.04 0.95 1.05 2w03A1 ARG 569 H -0.05 0.30 -0.18 -0.55 8.46 7.98 2w03A1 ARG 569 HA -0.01 0.04 0.24 -0.75 4.34 3.85 2w03A1 ARG 569 HB2 -0.01 0.08 0.11 -0.04 1.90 2.03 2w03A1 ARG 569 HB3 0.01 -0.10 0.07 -0.04 1.80 1.73 2w03A1 ARG 569 HG2 -0.03 -0.02 0.00 -0.04 1.67 1.59 2w03A1 ARG 569 HG3 -0.09 0.24 0.10 -0.04 1.67 1.89 2w03A1 ARG 569 HD2 0.04 0.04 -0.10 -0.04 3.22 3.17 2w03A1 ARG 569 HD3 0.05 -0.10 -0.06 -0.04 3.22 3.07 2w03A1 LEU 570 H 0.01 0.18 -0.78 -0.55 8.37 7.23 2w03A1 LEU 570 HA 0.02 -0.03 0.29 -0.75 4.35 3.87 2w03A1 LEU 570 HB2 0.06 0.06 -0.07 -0.04 1.64 1.65 2w03A1 LEU 570 HB3 0.07 0.03 0.04 -0.04 1.64 1.74 2w03A1 LEU 570 HG 0.02 0.33 -0.14 -0.04 1.64 1.81 2w03A1 LEU 570 HD13 0.00 -0.06 -0.10 -0.04 0.93 0.73 2w03A1 LEU 570 HD23 0.07 -0.05 -0.33 -0.04 0.89 0.54 2w03A1 ALA 571 H 0.02 0.57 0.08 -0.55 8.40 8.53 2w03A1 ALA 571 HA 0.00 0.12 0.67 -0.75 4.34 4.38 2w03A1 ALA 571 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 2w03A1 ALA 578 HA -0.05 -0.04 0.33 -0.75 4.34 3.83 2w03A1 ALA 578 HB3 -0.19 -0.01 0.05 -0.04 1.41 1.22 2w03A1 SER 579 H -0.12 0.07 0.10 -0.55 8.46 7.97 2w03A1 SER 579 HA 0.00 0.10 0.62 -0.75 4.49 4.46 2w03A1 SER 579 HB2 -0.14 -0.09 0.08 -0.04 3.95 3.76 2w03A1 SER 579 HB3 -0.09 0.09 -0.05 -0.04 3.93 3.83 2w03A1 TYR 580 H 0.15 0.18 0.17 -0.55 8.29 8.24 2w03A1 TYR 580 HA -0.16 0.22 0.89 -0.75 4.56 4.75 2w03A1 TYR 580 HB2 -0.08 -0.04 0.06 -0.04 3.06 2.96 2w03A1 TYR 580 HB3 -0.10 -0.01 -0.09 -0.04 2.98 2.74 2w03A1 TYR 580 HD2 -0.10 0.03 -0.30 -0.04 7.15 6.74 2w03A1 TYR 580 HE2 -0.06 0.06 -0.14 -0.04 6.85 6.67 2w03A1 VAL 581 H -0.10 0.62 0.24 -0.55 8.24 8.45 2w03A1 VAL 581 HA -0.05 0.17 0.93 -0.75 4.13 4.42 2w03A1 VAL 581 HB -0.10 -0.00 0.11 -0.04 2.12 2.09 2w03A1 VAL 581 HG13 -0.18 0.02 -0.07 -0.04 0.97 0.69 2w03A1 VAL 581 HG23 -0.13 0.05 -0.07 -0.04 0.95 0.75 2w03A1 ARG 582 H -0.05 0.19 0.12 -0.55 8.46 8.17 2w03A1 ARG 582 HA -0.03 0.19 0.61 -0.75 4.34 4.36 2w03A1 ARG 582 HB2 -0.03 0.01 0.12 -0.04 1.90 1.95 2w03A1 ARG 582 HB3 -0.03 0.01 -0.13 -0.04 1.80 1.62 2w03A1 ARG 582 HG2 -0.01 -0.04 -0.26 -0.04 1.67 1.32 2w03A1 ARG 582 HG3 -0.01 -0.01 -0.08 -0.04 1.67 1.53 2w03A1 ARG 582 HD2 0.02 -0.01 -0.17 -0.04 3.22 3.02 2w03A1 ARG 582 HD3 0.00 0.07 -0.36 -0.04 3.22 2.90 2w03A1 LEU 583 H -0.06 0.72 0.25 -0.55 8.37 8.74 2w03A1 LEU 583 HA -0.03 0.23 0.95 -0.75 4.35 4.75 2w03A1 LEU 583 HB2 -0.12 -0.05 0.06 -0.04 1.64 1.48 2w03A1 LEU 583 HB3 0.06 0.20 0.01 -0.04 1.64 1.87 2w03A1 LEU 583 HG -0.07 -0.07 -0.24 -0.04 1.64 1.22 2w03A1 LEU 583 HD13 -0.07 -0.03 -0.01 -0.04 0.93 0.78 2w03A1 LEU 583 HD23 -0.02 0.11 -0.04 -0.04 0.89 0.90 2w03A1 PRO 584 HA -0.12 -0.05 0.42 -0.51 4.44 4.18 2w03A1 PRO 584 HB2 -0.10 -0.02 0.06 -0.04 2.28 2.17 2w03A1 PRO 584 HB3 -0.11 0.02 0.10 -0.04 2.02 1.98 2w03A1 PRO 584 HG2 -0.04 0.02 0.11 -0.04 2.03 2.08 2w03A1 PRO 584 HG3 -0.06 0.03 0.10 -0.04 2.03 2.05 2w03A1 PRO 584 HD2 -0.01 0.22 0.24 -0.04 3.68 4.10 2w03A1 PRO 584 HD3 -0.04 0.24 0.21 -0.04 3.65 4.01 2w03A1 SER 585 H -0.27 0.15 0.09 -0.55 8.46 7.89 2w03A1 SER 585 HA -0.63 0.08 0.39 -0.75 4.49 3.58 2w03A1 SER 585 HB2 -0.52 0.25 -0.11 -0.04 3.95 3.53 2w03A1 SER 585 HB3 -0.59 0.07 0.10 -0.04 3.93 3.47 2w03A1 PRO 586 HA -0.49 0.13 0.70 -0.51 4.44 4.26 2w03A1 PRO 586 HB2 -0.46 0.00 0.00 -0.04 2.28 1.79 2w03A1 PRO 586 HB3 -0.99 -0.04 0.13 -0.04 2.02 1.07 2w03A1 PRO 586 HG2 -2.62 0.01 0.02 -0.04 2.03 -0.59 2w03A1 PRO 586 HG3 -2.47 -0.00 0.00 -0.04 2.03 -0.48 2w03A1 PRO 586 HD2 -2.09 0.10 0.13 -0.04 3.68 1.78 2w03A1 PRO 586 HD3 -1.22 0.19 0.11 -0.04 3.65 2.69 2w03A1 TRP 587 H -0.74 0.09 -0.44 -0.55 7.97 6.32 2w03A1 TRP 587 HA -0.06 0.13 0.36 -0.75 4.62 4.30 2w03A1 TRP 587 HB2 0.00 0.00 0.02 -0.04 3.23 3.22 2w03A1 TRP 587 HB3 -0.01 0.07 -0.33 -0.04 3.23 2.93 2w03A1 TRP 587 HD1 -0.00 0.01 0.10 -0.04 7.22 7.29 2w03A1 TRP 587 HE1 0.01 0.32 0.26 -0.04 10.20 10.75 2w03A1 TRP 587 HE3 -0.03 -0.02 -0.28 -0.04 7.59 7.22 2w03A1 TRP 587 HZ2 -0.06 0.01 -0.13 -0.04 7.44 7.23 2w03A1 TRP 587 HZ3 0.24 -0.05 -0.02 -0.04 7.13 7.26 2w03A1 TRP 587 HH2 -0.07 -0.04 -0.06 -0.04 7.19 6.99