============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 89 rings ring int. center anis. iso. TYR 17 0.840 51.502 17.713 72.970 -99.200 -91.000 PHE 26 1.000 57.884 28.082 55.815 -99.200 -91.000 PHE 30 1.000 54.443 26.712 53.148 -99.200 -91.000 TYR 36 0.840 49.464 26.814 51.883 -99.200 -91.000 PHE 39 1.000 53.214 31.170 56.574 -99.200 -91.000 PHE 42 1.000 50.928 36.837 59.969 -99.200 -91.000 HIS 46 0.900 45.063 39.611 59.325 -99.200 -91.000 PHE 56 1.000 56.083 34.246 41.287 -99.200 -91.000 TYR 57 0.840 53.945 27.567 47.811 -99.200 -91.000 TYR 63 0.840 54.196 25.980 34.984 -99.200 -91.000 PHE 80 1.000 60.501 36.259 33.346 -99.200 -91.000 TYR 83 0.840 51.182 37.904 41.077 -99.200 -91.000 HIS 91 0.900 60.999 41.144 50.527 -99.200 -91.000 PHE 93 1.000 61.954 35.114 42.867 -99.200 -91.000 HIS 100 0.900 66.916 25.137 35.758 -99.200 -91.000 HIS 104 0.900 64.873 24.391 32.079 -99.200 -91.000 PHE 115 1.000 57.274 29.294 36.511 -99.200 -91.000 TYR 118 0.840 61.965 32.584 39.753 -99.200 -91.000 PHE 131 1.000 57.163 29.331 61.601 -99.200 -91.000 PHE 134 1.000 51.442 31.100 61.398 -99.200 -91.000 PHE 140 1.000 51.813 28.725 66.998 -99.200 -91.000 PHE 143 1.000 49.175 24.486 63.618 -99.200 -91.000 TRP 146 1.040 40.954 25.095 63.542 -99.200 -91.000 TRP6 146 1.020 39.081 23.709 63.208 -99.200 -91.000 HIS 154 0.900 39.840 10.803 73.747 -99.200 -91.000 PHE 160 1.000 32.140 7.718 62.972 -99.200 -91.000 HIS 163 0.900 23.107 7.117 57.004 -99.200 -91.000 PHE 171 1.000 38.126 -12.336 61.870 -99.200 -91.000 TYR 175 0.840 27.085 -1.982 59.870 -99.200 -91.000 TYR 186 0.840 35.222 9.526 56.686 -99.200 -91.000 PHE 222 1.000 44.542 5.829 41.048 -99.200 -91.000 TYR 228 0.840 38.471 10.262 61.847 -99.200 -91.000 PHE 230 1.000 35.117 4.387 66.401 -99.200 -91.000 HIS 231 0.900 39.271 -0.213 72.052 -99.200 -91.000 PHE 238 1.000 39.951 -1.523 61.165 -99.200 -91.000 HIS 249 0.900 33.268 -12.463 42.086 -99.200 -91.000 TYR 250 0.840 26.956 -6.686 41.322 -99.200 -91.000 HIS 251 0.900 29.717 -3.290 38.975 -99.200 -91.000 HIS 255 0.900 31.162 -5.454 30.542 -99.200 -91.000 PHE 258 1.000 34.933 -5.692 32.848 -99.200 -91.000 PHE 265 1.000 39.396 3.507 34.229 -99.200 -91.000 TYR 266 0.840 37.752 -1.623 35.554 -99.200 -91.000 HIS 276 0.900 50.100 5.487 48.406 -99.200 -91.000 HIS 278 0.900 54.304 -3.342 45.273 -99.200 -91.000 PHE 281 1.000 60.514 0.463 52.118 -99.200 -91.000 TYR 284 0.840 45.661 -5.978 48.449 -99.200 -91.000 HIS 297 0.900 31.844 11.025 39.171 -99.200 -91.000 HIS 299 0.900 37.717 7.666 37.664 -99.200 -91.000 PHE 311 1.000 58.287 -4.774 50.758 -99.200 -91.000 HIS 317 0.900 58.416 -17.616 56.467 -99.200 -91.000 HIS 323 0.900 44.861 -22.039 48.068 -99.200 -91.000 TYR 325 0.840 42.500 -14.450 41.855 -99.200 -91.000 TYR 337 0.840 55.884 -13.670 50.033 -99.200 -91.000 TRP 343 1.040 55.213 -6.027 40.738 -99.200 -91.000 TRP6 343 1.020 53.808 -4.180 40.286 -99.200 -91.000 PHE 344 1.000 52.172 -15.865 39.289 -99.200 -91.000 PHE 351 1.000 44.023 -15.957 31.607 -99.200 -91.000 HIS 357 0.900 39.579 -19.438 33.114 -99.200 -91.000 PHE 360 1.000 48.947 -20.052 36.972 -99.200 -91.000 HIS 363 0.900 37.784 -29.560 32.045 -99.200 -91.000 HIS 369 0.900 46.129 -29.371 48.917 -99.200 -91.000 PHE 386 1.000 44.262 -12.831 25.974 -99.200 -91.000 PHE 421 1.000 47.174 -3.666 27.861 -99.200 -91.000 PHE 422 1.000 49.172 -0.717 31.253 -99.200 -91.000 TRP 427 1.040 51.665 5.376 32.553 -99.200 -91.000 TRP6 427 1.020 50.498 3.713 33.755 -99.200 -91.000 PHE 431 1.000 48.180 10.955 41.702 -99.200 -91.000 TYR 435 0.840 43.663 8.527 30.062 -99.200 -91.000 TYR 460 0.840 41.636 -6.626 69.938 -99.200 -91.000 PHE 463 1.000 41.433 -1.240 66.499 -99.200 -91.000 TRP 471 1.040 40.254 15.730 62.481 -99.200 -91.000 TRP6 471 1.020 41.257 17.815 62.911 -99.200 -91.000 PHE 480 1.000 40.431 25.813 58.603 -99.200 -91.000 HIS 503 0.900 40.694 46.206 78.153 -99.200 -91.000 TYR 507 0.840 47.476 36.776 88.943 -99.200 -91.000 HIS 516 0.900 48.349 31.464 80.659 -99.200 -91.000 TYR 518 0.840 39.035 28.299 81.430 -99.200 -91.000 TRP 523 1.040 34.926 15.990 88.701 -99.200 -91.000 TRP6 523 1.020 37.270 15.787 88.876 -99.200 -91.000 TYR 527 0.840 43.256 30.567 82.703 -99.200 -91.000 PHE 528 1.000 44.068 24.827 88.530 -99.200 -91.000 TYR 529 0.840 46.522 32.751 85.970 -99.200 -91.000 PHE 531 1.000 52.770 32.894 88.831 -99.200 -91.000 TRP 537 1.040 42.625 27.255 92.959 -99.200 -91.000 TRP6 537 1.020 44.362 26.127 94.087 -99.200 -91.000 PHE 577 1.000 44.176 20.904 94.339 -99.200 -91.000 TRP 590 1.040 48.016 21.741 83.039 -99.200 -91.000 TRP6 590 1.020 48.758 23.556 84.354 -99.200 -91.000 TYR 598 0.840 57.804 17.041 92.412 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3krwA1 LYS 30 HA -0.04 -0.07 0.13 -0.75 4.32 3.60 3krwA1 LYS 30 HB2 -0.01 -0.07 0.04 -0.04 1.87 1.78 3krwA1 LYS 30 HB3 -0.02 0.04 -0.10 -0.04 1.79 1.68 3krwA1 LYS 30 HG2 -0.02 -0.00 0.00 -0.04 1.46 1.39 3krwA1 LYS 30 HG3 -0.02 -0.02 0.01 -0.04 1.46 1.40 3krwA1 LYS 30 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 3krwA1 LYS 30 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.62 3krwA1 LYS 30 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 3krwA1 LYS 30 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3krwA1 LYS 31 H -0.01 0.08 0.06 -0.55 8.42 7.99 3krwA1 LYS 31 HA 0.01 0.21 0.55 -0.75 4.32 4.34 3krwA1 LYS 31 HB2 0.00 -0.03 0.05 -0.04 1.87 1.85 3krwA1 LYS 31 HB3 0.02 -0.01 0.09 -0.04 1.79 1.85 3krwA1 LYS 31 HG2 0.01 0.13 -0.01 -0.04 1.46 1.55 3krwA1 LYS 31 HG3 0.00 -0.04 0.01 -0.04 1.46 1.39 3krwA1 LYS 31 HD2 0.01 -0.03 0.01 -0.04 1.69 1.63 3krwA1 LYS 31 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 3krwA1 LYS 31 HE2 0.01 0.04 -0.02 -0.04 2.99 2.97 3krwA1 LYS 31 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 3krwA1 ILE 32 H 0.05 0.14 0.18 -0.55 8.25 8.07 3krwA1 ILE 32 HA 0.01 0.07 0.40 -0.75 4.18 3.91 3krwA1 ILE 32 HB 0.11 -0.04 0.11 -0.04 1.89 2.03 3krwA1 ILE 32 HG12 0.15 0.03 -0.01 -0.04 1.49 1.61 3krwA1 ILE 32 HG13 0.12 0.08 0.06 -0.04 1.21 1.43 3krwA1 ILE 32 HG23 -0.04 -0.02 -0.27 -0.04 0.93 0.56 3krwA1 ILE 32 HD13 0.38 -0.02 -0.05 -0.04 0.88 1.14 3krwA1 LEU 33 H -0.05 0.21 0.12 -0.55 8.37 8.10 3krwA1 LEU 33 HA -0.08 0.10 0.84 -0.75 4.35 4.45 3krwA1 LEU 33 HB2 -0.05 0.05 -0.02 -0.04 1.64 1.58 3krwA1 LEU 33 HB3 -0.06 -0.01 0.15 -0.04 1.64 1.67 3krwA1 LEU 33 HG -0.08 0.02 -0.20 -0.04 1.64 1.33 3krwA1 LEU 33 HD13 -0.07 -0.01 -0.02 -0.04 0.93 0.79 3krwA1 LEU 33 HD23 -0.06 -0.02 -0.02 -0.04 0.89 0.75 3krwA1 LEU 34 H -0.19 0.10 0.02 -0.55 8.37 7.76 3krwA1 LEU 34 HA -0.29 0.07 0.40 -0.75 4.35 3.77 3krwA1 LEU 34 HB2 -0.24 -0.06 0.06 -0.04 1.64 1.37 3krwA1 LEU 34 HB3 -0.32 0.13 0.01 -0.04 1.64 1.42 3krwA1 LEU 34 HG -0.58 -0.02 -0.06 -0.04 1.64 0.93 3krwA1 LEU 34 HD13 -0.54 -0.01 -0.06 -0.04 0.93 0.28 3krwA1 LEU 34 HD23 -1.50 -0.01 -0.17 -0.04 0.89 -0.83 3krwA1 PRO 35 HA -0.08 0.10 0.63 -0.51 4.44 4.58 3krwA1 PRO 35 HB2 -0.04 -0.03 0.08 -0.04 2.28 2.24 3krwA1 PRO 35 HB3 -0.08 0.04 0.13 -0.04 2.02 2.07 3krwA1 PRO 35 HG2 -0.12 -0.00 0.05 -0.04 2.03 1.91 3krwA1 PRO 35 HG3 -0.12 0.02 0.09 -0.04 2.03 1.98 3krwA1 PRO 35 HD2 -0.24 0.07 0.22 -0.04 3.68 3.68 3krwA1 PRO 35 HD3 -0.16 0.17 0.18 -0.04 3.65 3.81 3krwA1 GLU 36 H 0.01 0.04 0.14 -0.55 8.60 8.24 3krwA1 GLU 36 HA -0.01 0.22 0.40 -0.75 4.29 4.15 3krwA1 GLU 36 HB2 0.14 -0.05 0.14 -0.04 2.09 2.27 3krwA1 GLU 36 HB3 0.11 -0.08 0.11 -0.04 1.99 2.08 3krwA1 GLU 36 HG2 0.04 0.03 0.05 -0.04 2.34 2.42 3krwA1 GLU 36 HG3 0.00 0.08 -0.02 -0.04 2.34 2.36 3krwA1 PRO 37 HA -0.01 0.15 0.36 -0.51 4.44 4.43 3krwA1 PRO 37 HB2 0.04 0.01 0.01 -0.04 2.28 2.30 3krwA1 PRO 37 HB3 0.02 0.06 0.08 -0.04 2.02 2.14 3krwA1 PRO 37 HG2 0.02 0.07 0.09 -0.04 2.03 2.16 3krwA1 PRO 37 HG3 0.00 0.10 0.08 -0.04 2.03 2.17 3krwA1 PRO 37 HD2 0.04 0.07 0.20 -0.04 3.68 3.96 3krwA1 PRO 37 HD3 0.01 0.20 0.21 -0.04 3.65 4.02 3krwA1 SER 38 H 0.11 0.12 -0.27 -0.55 8.46 7.87 3krwA1 SER 38 HA 0.15 0.08 0.38 -0.75 4.49 4.35 3krwA1 SER 38 HB2 0.39 0.04 0.04 -0.04 3.95 4.38 3krwA1 SER 38 HB3 0.20 0.04 0.06 -0.04 3.93 4.19 3krwA1 ILE 39 H 0.06 0.43 -0.40 -0.55 8.25 7.79 3krwA1 ILE 39 HA 0.01 -0.01 0.43 -0.75 4.18 3.85 3krwA1 ILE 39 HB -0.03 0.30 -0.01 -0.04 1.89 2.11 3krwA1 ILE 39 HG12 0.03 -0.09 0.05 -0.04 1.49 1.45 3krwA1 ILE 39 HG13 -0.05 0.06 0.02 -0.04 1.21 1.20 3krwA1 ILE 39 HG23 -0.10 -0.01 -0.26 -0.04 0.93 0.52 3krwA1 ILE 39 HD13 -0.03 -0.02 0.04 -0.04 0.88 0.84 3krwA1 ARG 40 H -0.02 0.62 -0.37 -0.55 8.46 8.13 3krwA1 ARG 40 HA -0.09 -0.03 0.41 -0.75 4.34 3.88 3krwA1 ARG 40 HB2 -0.04 0.05 0.14 -0.04 1.90 2.01 3krwA1 ARG 40 HB3 0.01 0.03 0.11 -0.04 1.80 1.91 3krwA1 ARG 40 HG2 0.04 0.01 -0.25 -0.04 1.67 1.42 3krwA1 ARG 40 HG3 0.03 -0.08 -0.03 -0.04 1.67 1.55 3krwA1 ARG 40 HD2 0.02 -0.05 -0.04 -0.04 3.22 3.11 3krwA1 ARG 40 HD3 0.04 -0.01 -0.03 -0.04 3.22 3.19 3krwA1 SER 41 H -0.07 0.41 -0.07 -0.55 8.46 8.17 3krwA1 SER 41 HA -0.13 0.04 0.33 -0.75 4.49 3.98 3krwA1 SER 41 HB2 -0.59 -0.04 0.16 -0.04 3.95 3.44 3krwA1 SER 41 HB3 -0.45 0.26 0.23 -0.04 3.93 3.93 3krwA1 VAL 42 H -0.13 0.22 -0.30 -0.55 8.24 7.47 3krwA1 VAL 42 HA -0.24 0.09 0.52 -0.75 4.13 3.75 3krwA1 VAL 42 HB -0.10 0.04 0.11 -0.04 2.12 2.14 3krwA1 VAL 42 HG13 -0.18 -0.02 -0.14 -0.04 0.97 0.59 3krwA1 VAL 42 HG23 -0.12 0.01 -0.03 -0.04 0.95 0.76 3krwA1 MET 43 H -0.09 0.73 0.13 -0.55 8.47 8.69 3krwA1 MET 43 HA -0.08 -0.02 0.26 -0.75 4.52 3.93 3krwA1 MET 43 HB2 -0.11 0.06 0.06 -0.04 2.15 2.11 3krwA1 MET 43 HB3 -0.13 -0.04 -0.05 -0.04 2.03 1.77 3krwA1 MET 43 HG2 -0.13 0.01 0.02 -0.04 2.63 2.50 3krwA1 MET 43 HG3 -0.16 0.17 -0.01 -0.04 2.56 2.52 3krwA1 MET 43 HE3 -0.24 0.00 -0.11 -0.04 2.10 1.71 3krwA1 GLN 44 H -0.01 0.75 -0.02 -0.55 8.47 8.64 3krwA1 GLN 44 HA 0.20 -0.04 0.36 -0.75 4.36 4.13 3krwA1 GLN 44 HB2 0.17 -0.01 0.07 -0.04 2.15 2.34 3krwA1 GLN 44 HB3 0.05 0.10 0.04 -0.04 2.02 2.18 3krwA1 GLN 44 HG2 0.08 0.02 -0.21 -0.04 2.40 2.25 3krwA1 GLN 44 HG3 0.22 -0.09 -0.01 -0.04 2.39 2.48 3krwA1 GLN 44 HE21 -0.04 0.02 -0.08 -0.04 6.97 6.84 3krwA1 GLN 44 HE22 -0.02 -0.04 -0.06 -0.04 7.69 7.53 3krwA1 LYS 45 H -0.01 0.34 -0.28 -0.55 8.42 7.92 3krwA1 LYS 45 HA 0.01 -0.01 0.33 -0.75 4.32 3.89 3krwA1 LYS 45 HB2 -0.09 0.15 0.15 -0.04 1.87 2.04 3krwA1 LYS 45 HB3 -0.07 -0.05 0.02 -0.04 1.79 1.65 3krwA1 LYS 45 HG2 -0.04 -0.10 0.05 -0.04 1.46 1.34 3krwA1 LYS 45 HG3 -0.10 0.28 0.18 -0.04 1.46 1.78 3krwA1 LYS 45 HD2 -0.13 -0.03 -0.00 -0.04 1.69 1.48 3krwA1 LYS 45 HD3 -0.07 -0.06 0.02 -0.04 1.68 1.52 3krwA1 LYS 45 HE2 -0.04 -0.09 0.05 -0.04 2.99 2.87 3krwA1 LYS 45 HE3 -0.07 0.28 0.14 -0.04 2.99 3.30 3krwA1 TYR 46 H 0.11 0.42 -0.28 -0.55 8.29 7.98 3krwA1 TYR 46 HA -0.04 0.02 0.44 -0.75 4.56 4.23 3krwA1 TYR 46 HB2 -0.07 0.00 0.03 -0.04 3.06 2.99 3krwA1 TYR 46 HB3 -0.04 0.12 0.16 -0.04 2.98 3.18 3krwA1 TYR 46 HD2 -0.03 0.04 -0.15 -0.04 7.15 6.96 3krwA1 TYR 46 HE2 -0.02 -0.01 -0.03 -0.04 6.85 6.74 3krwA1 LEU 47 H 0.21 0.70 0.02 -0.55 8.37 8.75 3krwA1 LEU 47 HA 0.18 0.02 0.35 -0.75 4.35 4.14 3krwA1 LEU 47 HB2 0.23 0.10 0.10 -0.04 1.64 2.03 3krwA1 LEU 47 HB3 0.24 -0.11 -0.18 -0.04 1.64 1.56 3krwA1 LEU 47 HG 0.14 0.20 -0.04 -0.04 1.64 1.90 3krwA1 LEU 47 HD13 0.20 -0.01 -0.14 -0.04 0.93 0.94 3krwA1 LEU 47 HD23 0.21 -0.02 -0.09 -0.04 0.89 0.95 3krwA1 GLU 48 H 0.10 0.85 0.01 -0.55 8.60 9.01 3krwA1 GLU 48 HA 0.07 -0.12 0.38 -0.75 4.29 3.86 3krwA1 GLU 48 HB2 0.03 0.12 0.06 -0.04 2.09 2.26 3krwA1 GLU 48 HB3 0.03 -0.02 -0.00 -0.04 1.99 1.95 3krwA1 GLU 48 HG2 0.10 -0.09 0.04 -0.04 2.34 2.34 3krwA1 GLU 48 HG3 0.05 0.01 -0.12 -0.04 2.34 2.24 3krwA1 ASP 49 H -0.02 0.44 -0.47 -0.55 8.40 7.81 3krwA1 ASP 49 HA -0.03 0.02 0.45 -0.75 4.63 4.31 3krwA1 ASP 49 HB2 -0.14 0.21 0.16 -0.04 2.71 2.89 3krwA1 ASP 49 HB3 -0.11 -0.08 0.04 -0.04 2.70 2.52 3krwA1 ARG 50 H -0.04 0.41 -0.30 -0.55 8.46 7.98 3krwA1 ARG 50 HA -0.05 0.15 0.77 -0.75 4.34 4.46 3krwA1 ARG 50 HB2 -0.02 0.01 0.09 -0.04 1.90 1.94 3krwA1 ARG 50 HB3 -0.02 -0.05 0.15 -0.04 1.80 1.83 3krwA1 ARG 50 HG2 -0.14 -0.03 -0.02 -0.04 1.67 1.45 3krwA1 ARG 50 HG3 -0.22 -0.01 -0.20 -0.04 1.67 1.20 3krwA1 ARG 50 HD2 -0.49 0.14 -0.10 -0.04 3.22 2.72 3krwA1 ARG 50 HD3 -0.10 -0.07 -0.03 -0.04 3.22 2.98 3krwA1 GLY 51 H 0.01 0.39 -0.39 -0.55 8.43 7.90 3krwA1 GLY 51 HA2 0.04 0.02 0.28 -0.51 4.01 3.85 3krwA1 GLY 51 HA3 0.03 0.02 0.29 -0.51 4.01 3.84 3krwA1 GLU 52 H 0.09 0.48 -0.31 -0.55 8.60 8.32 3krwA1 GLU 52 HA 0.11 0.16 0.69 -0.75 4.29 4.49 3krwA1 GLU 52 HB2 0.16 -0.00 -0.02 -0.04 2.09 2.18 3krwA1 GLU 52 HB3 0.20 -0.07 0.07 -0.04 1.99 2.15 3krwA1 GLU 52 HG2 0.09 0.02 -0.08 -0.04 2.34 2.33 3krwA1 GLU 52 HG3 0.07 0.17 -0.15 -0.04 2.34 2.40 3krwA1 VAL 53 H 0.14 0.15 -0.42 -0.55 8.24 7.56 3krwA1 VAL 53 HA 0.31 0.19 0.77 -0.75 4.13 4.65 3krwA1 VAL 53 HB 0.11 0.02 0.11 -0.04 2.12 2.33 3krwA1 VAL 53 HG13 -0.06 0.00 -0.05 -0.04 0.97 0.83 3krwA1 VAL 53 HG23 0.26 0.01 -0.23 -0.04 0.95 0.94 3krwA1 THR 54 H 0.15 0.32 -0.35 -0.55 8.28 7.85 3krwA1 THR 54 HA 0.06 0.24 0.74 -0.75 4.39 4.67 3krwA1 THR 54 HB -0.04 -0.02 0.09 -0.04 4.32 4.31 3krwA1 THR 54 HG23 0.05 0.06 -0.24 -0.04 1.22 1.05 3krwA1 PHE 55 H -0.62 0.26 0.11 -0.55 8.34 7.53 3krwA1 PHE 55 HA -1.20 0.08 0.39 -0.75 4.62 3.15 3krwA1 PHE 55 HB2 -1.09 0.11 0.15 -0.04 3.15 2.29 3krwA1 PHE 55 HB3 -0.51 -0.02 0.15 -0.04 3.06 2.64 3krwA1 PHE 55 HD2 -0.40 0.00 -0.15 -0.04 7.28 6.69 3krwA1 PHE 55 HE2 -0.70 0.03 -0.12 -0.04 7.38 6.55 3krwA1 PHE 55 HZ -1.48 0.03 -0.08 -0.04 7.32 5.75 3krwA1 GLU 56 H -0.06 0.12 -0.12 -0.55 8.60 8.00 3krwA1 GLU 56 HA -0.10 0.08 0.31 -0.75 4.29 3.82 3krwA1 GLU 56 HB2 -0.01 -0.02 0.05 -0.04 2.09 2.06 3krwA1 GLU 56 HB3 -0.00 0.08 -0.05 -0.04 1.99 1.98 3krwA1 GLU 56 HG2 0.02 0.06 -0.00 -0.04 2.34 2.38 3krwA1 GLU 56 HG3 0.08 0.02 -0.01 -0.04 2.34 2.39 3krwA1 LYS 57 H -0.05 0.03 -0.33 -0.55 8.42 7.52 3krwA1 LYS 57 HA 0.01 0.08 0.24 -0.75 4.32 3.90 3krwA1 LYS 57 HB2 0.05 -0.12 0.04 -0.04 1.87 1.81 3krwA1 LYS 57 HB3 0.10 0.09 -0.00 -0.04 1.79 1.93 3krwA1 LYS 57 HG2 0.03 -0.08 -0.00 -0.04 1.46 1.36 3krwA1 LYS 57 HG3 0.05 0.20 0.08 -0.04 1.46 1.75 3krwA1 LYS 57 HD2 0.07 0.00 0.02 -0.04 1.69 1.75 3krwA1 LYS 57 HD3 0.04 -0.03 0.04 -0.04 1.68 1.70 3krwA1 LYS 57 HE2 0.03 -0.03 -0.00 -0.04 2.99 2.95 3krwA1 LYS 57 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.94 3krwA1 ILE 58 H -0.08 0.37 -0.24 -0.55 8.25 7.75 3krwA1 ILE 58 HA -0.02 0.07 0.48 -0.75 4.18 3.96 3krwA1 ILE 58 HB 0.01 0.03 0.07 -0.04 1.89 1.95 3krwA1 ILE 58 HG12 0.12 0.01 -0.02 -0.04 1.49 1.56 3krwA1 ILE 58 HG13 0.21 0.10 0.04 -0.04 1.21 1.52 3krwA1 ILE 58 HG23 -0.30 -0.02 -0.20 -0.04 0.93 0.37 3krwA1 ILE 58 HD13 0.41 -0.02 -0.07 -0.04 0.88 1.15 3krwA1 PHE 59 H -0.32 0.60 0.07 -0.55 8.34 8.14 3krwA1 PHE 59 HA -0.39 -0.01 0.33 -0.75 4.62 3.79 3krwA1 PHE 59 HB2 -1.62 -0.00 0.10 -0.04 3.15 1.58 3krwA1 PHE 59 HB3 -0.82 0.04 0.02 -0.04 3.06 2.27 3krwA1 PHE 59 HD2 -0.65 0.00 -0.12 -0.04 7.28 6.47 3krwA1 PHE 59 HE2 -0.05 -0.00 -0.07 -0.04 7.38 7.22 3krwA1 PHE 59 HZ -0.85 -0.00 -0.06 -0.04 7.32 6.37 3krwA1 SER 60 H -0.09 0.43 -0.40 -0.55 8.46 7.85 3krwA1 SER 60 HA -0.14 0.09 0.52 -0.75 4.49 4.20 3krwA1 SER 60 HB2 -0.02 -0.06 0.14 -0.04 3.95 3.96 3krwA1 SER 60 HB3 0.00 -0.02 0.07 -0.04 3.93 3.95 3krwA1 GLN 61 H -0.10 0.49 -0.64 -0.55 8.47 7.67 3krwA1 GLN 61 HA -0.01 0.17 0.93 -0.75 4.36 4.69 3krwA1 GLN 61 HB2 0.04 0.11 0.17 -0.04 2.15 2.43 3krwA1 GLN 61 HB3 0.10 -0.22 0.05 -0.04 2.02 1.91 3krwA1 GLN 61 HG2 0.08 -0.06 0.03 -0.04 2.40 2.42 3krwA1 GLN 61 HG3 0.05 0.25 -0.14 -0.04 2.39 2.50 3krwA1 GLN 61 HE21 0.35 -0.08 -0.08 -0.04 6.97 7.12 3krwA1 GLN 61 HE22 0.12 0.88 0.09 -0.04 7.69 8.73 3krwA1 LYS 62 H -0.03 0.16 0.12 -0.55 8.42 8.12 3krwA1 LYS 62 HA -0.07 0.15 0.21 -0.75 4.32 3.86 3krwA1 LYS 62 HB2 -0.09 0.07 0.10 -0.04 1.87 1.91 3krwA1 LYS 62 HB3 -0.13 -0.09 0.06 -0.04 1.79 1.59 3krwA1 LYS 62 HG2 -0.16 0.05 -0.08 -0.04 1.46 1.22 3krwA1 LYS 62 HG3 -0.18 -0.02 -0.17 -0.04 1.46 1.05 3krwA1 LYS 62 HD2 -0.07 -0.01 0.01 -0.04 1.69 1.57 3krwA1 LYS 62 HD3 -0.09 0.03 -0.00 -0.04 1.68 1.57 3krwA1 LYS 62 HE2 -0.10 0.02 -0.02 -0.04 2.99 2.85 3krwA1 LYS 62 HE3 -0.07 -0.02 -0.03 -0.04 2.99 2.83 3krwA1 LEU 63 H -0.09 0.07 -0.04 -0.55 8.37 7.77 3krwA1 LEU 63 HA -0.41 0.11 0.48 -0.75 4.35 3.77 3krwA1 LEU 63 HB2 0.06 -0.02 0.02 -0.04 1.64 1.66 3krwA1 LEU 63 HB3 -0.22 0.04 -0.02 -0.04 1.64 1.40 3krwA1 LEU 63 HG -0.40 -0.05 0.04 -0.04 1.64 1.20 3krwA1 LEU 63 HD13 -0.23 0.01 -0.01 -0.04 0.93 0.66 3krwA1 LEU 63 HD23 -1.57 0.02 -0.03 -0.04 0.89 -0.74 3krwA1 GLY 64 H 0.10 0.01 -0.28 -0.55 8.43 7.71 3krwA1 GLY 64 HA2 -0.22 -0.01 0.43 -0.51 4.01 3.69 3krwA1 GLY 64 HA3 -0.17 0.27 0.29 -0.51 4.01 3.89 3krwA1 TYR 65 H -0.02 1.08 -0.01 -0.55 8.29 8.80 3krwA1 TYR 65 HA -0.28 -0.05 0.35 -0.75 4.56 3.83 3krwA1 TYR 65 HB2 -0.42 0.28 0.15 -0.04 3.06 3.03 3krwA1 TYR 65 HB3 -0.21 0.07 0.14 -0.04 2.98 2.94 3krwA1 TYR 65 HD2 -0.76 0.03 -0.03 -0.04 7.15 6.35 3krwA1 TYR 65 HE2 -0.19 -0.01 -0.05 -0.04 6.85 6.55 3krwA1 LEU 66 H -0.01 0.50 -0.16 -0.55 8.37 8.16 3krwA1 LEU 66 HA -0.09 0.00 0.26 -0.75 4.35 3.77 3krwA1 LEU 66 HB2 -0.09 0.01 0.19 -0.04 1.64 1.70 3krwA1 LEU 66 HB3 0.19 -0.04 -0.00 -0.04 1.64 1.74 3krwA1 LEU 66 HG 0.08 0.06 0.07 -0.04 1.64 1.81 3krwA1 LEU 66 HD13 -0.15 -0.02 -0.07 -0.04 0.93 0.65 3krwA1 LEU 66 HD23 0.08 -0.01 -0.00 -0.04 0.89 0.92 3krwA1 LEU 67 H 0.12 0.60 -0.13 -0.55 8.37 8.42 3krwA1 LEU 67 HA 0.22 0.00 0.46 -0.75 4.35 4.28 3krwA1 LEU 67 HB2 0.33 0.13 0.10 -0.04 1.64 2.15 3krwA1 LEU 67 HB3 0.41 -0.08 -0.01 -0.04 1.64 1.93 3krwA1 LEU 67 HG 0.42 -0.01 0.03 -0.04 1.64 2.04 3krwA1 LEU 67 HD13 0.51 0.01 -0.12 -0.04 0.93 1.29 3krwA1 LEU 67 HD23 0.35 -0.01 -0.02 -0.04 0.89 1.17 3krwA1 PHE 68 H 0.03 0.61 -0.21 -0.55 8.34 8.22 3krwA1 PHE 68 HA -0.57 -0.03 0.41 -0.75 4.62 3.67 3krwA1 PHE 68 HB2 -0.49 0.05 0.02 -0.04 3.15 2.70 3krwA1 PHE 68 HB3 -0.33 0.15 0.14 -0.04 3.06 2.98 3krwA1 PHE 68 HD2 -0.81 0.02 -0.10 -0.04 7.28 6.34 3krwA1 PHE 68 HE2 0.22 -0.00 -0.07 -0.04 7.38 7.48 3krwA1 PHE 68 HZ 0.28 0.07 -0.08 -0.04 7.32 7.55 3krwA1 ARG 69 H -0.22 0.71 -0.02 -0.55 8.46 8.38 3krwA1 ARG 69 HA -0.17 -0.01 0.43 -0.75 4.34 3.84 3krwA1 ARG 69 HB2 -0.11 -0.05 0.02 -0.04 1.90 1.72 3krwA1 ARG 69 HB3 -0.48 0.03 0.06 -0.04 1.80 1.38 3krwA1 ARG 69 HG2 -0.27 0.17 0.11 -0.04 1.67 1.64 3krwA1 ARG 69 HG3 -0.08 -0.01 -0.15 -0.04 1.67 1.39 3krwA1 ARG 69 HD2 -0.25 -0.01 -0.06 -0.04 3.22 2.85 3krwA1 ARG 69 HD3 -0.03 -0.01 -0.05 -0.04 3.22 3.08 3krwA1 ASP 70 H -0.01 0.50 -0.22 -0.55 8.40 8.12 3krwA1 ASP 70 HA 0.01 0.01 0.44 -0.75 4.63 4.34 3krwA1 ASP 70 HB2 0.10 0.14 0.14 -0.04 2.71 3.05 3krwA1 ASP 70 HB3 0.18 0.10 0.09 -0.04 2.70 3.03 3krwA1 PHE 71 H 0.18 0.47 -0.28 -0.55 8.34 8.16 3krwA1 PHE 71 HA 0.25 -0.00 0.37 -0.75 4.62 4.48 3krwA1 PHE 71 HB2 0.23 -0.04 0.12 -0.04 3.15 3.41 3krwA1 PHE 71 HB3 -0.17 0.26 0.22 -0.04 3.06 3.32 3krwA1 PHE 71 HD2 -0.06 -0.01 -0.04 -0.04 7.28 7.13 3krwA1 PHE 71 HE2 0.05 0.02 -0.07 -0.04 7.38 7.34 3krwA1 PHE 71 HZ 0.06 0.00 -0.19 -0.04 7.32 7.16 3krwA1 CYS 72 H -0.18 0.51 -0.04 -0.55 8.50 8.24 3krwA1 CYS 72 HA -0.37 -0.02 0.35 -0.75 4.58 3.79 3krwA1 CYS 72 HB2 -0.16 0.05 0.05 -0.04 2.97 2.87 3krwA1 CYS 72 HB3 -0.13 -0.03 -0.13 -0.04 2.97 2.64 3krwA1 LEU 73 H -0.11 0.71 -0.16 -0.55 8.37 8.27 3krwA1 LEU 73 HA -0.08 0.00 0.42 -0.75 4.35 3.95 3krwA1 LEU 73 HB2 -0.06 0.07 0.11 -0.04 1.64 1.73 3krwA1 LEU 73 HB3 -0.05 -0.05 -0.02 -0.04 1.64 1.49 3krwA1 LEU 73 HG -0.03 0.06 0.02 -0.04 1.64 1.65 3krwA1 LEU 73 HD13 0.00 -0.02 -0.10 -0.04 0.93 0.78 3krwA1 LEU 73 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.79 3krwA1 ASN 74 H -0.19 0.53 -0.12 -0.55 8.53 8.21 3krwA1 ASN 74 HA -0.22 0.16 0.67 -0.75 4.76 4.61 3krwA1 ASN 74 HB2 -0.68 0.07 0.03 -0.04 2.88 2.26 3krwA1 ASN 74 HB3 -0.43 -0.06 0.10 -0.04 2.79 2.36 3krwA1 ASN 74 HD21 -0.03 -0.06 0.02 -0.04 7.03 6.91 3krwA1 ASN 74 HD22 -0.06 -0.01 0.02 -0.04 7.74 7.65 3krwA1 HIS 75 H -0.28 0.37 -0.12 -0.55 8.41 7.84 3krwA1 HIS 75 HA -0.12 0.17 0.96 -0.75 4.63 4.89 3krwA1 HIS 75 HB2 -0.39 0.11 0.10 -0.04 3.26 3.05 3krwA1 HIS 75 HB3 -0.10 -0.08 0.15 -0.04 3.20 3.13 3krwA1 HIS 75 HD2 0.11 -0.02 -0.15 -0.04 6.97 6.87 3krwA1 HIS 75 HE1 0.03 -0.02 -0.04 -0.04 7.75 7.68 3krwA1 LEU 76 H -0.27 0.29 -0.09 -0.55 8.37 7.75 3krwA1 LEU 76 HA -0.14 0.08 0.67 -0.75 4.35 4.20 3krwA1 LEU 76 HB2 -0.61 0.12 -0.22 -0.04 1.64 0.89 3krwA1 LEU 76 HB3 -0.37 -0.02 0.15 -0.04 1.64 1.36 3krwA1 LEU 76 HG -0.07 -0.24 -0.01 -0.04 1.64 1.28 3krwA1 LEU 76 HD13 -0.00 0.02 0.07 -0.04 0.93 0.98 3krwA1 LEU 76 HD23 0.10 0.01 -0.01 -0.04 0.89 0.95 3krwA1 GLU 77 H -0.08 0.20 0.06 -0.55 8.60 8.24 3krwA1 GLU 77 HA -0.08 0.13 0.30 -0.75 4.29 3.88 3krwA1 GLU 77 HB2 -0.05 -0.02 0.12 -0.04 2.09 2.10 3krwA1 GLU 77 HB3 -0.06 0.05 -0.01 -0.04 1.99 1.93 3krwA1 GLU 77 HG2 -0.04 0.01 0.02 -0.04 2.34 2.29 3krwA1 GLU 77 HG3 -0.05 0.02 0.05 -0.04 2.34 2.32 3krwA1 GLU 78 H -0.06 0.02 -0.29 -0.55 8.60 7.72 3krwA1 GLU 78 HA -0.14 0.17 0.61 -0.75 4.29 4.17 3krwA1 GLU 78 HB2 -0.02 -0.03 0.08 -0.04 2.09 2.08 3krwA1 GLU 78 HB3 -0.01 -0.03 0.02 -0.04 1.99 1.93 3krwA1 GLU 78 HG2 -0.15 0.03 0.01 -0.04 2.34 2.19 3krwA1 GLU 78 HG3 -0.09 0.05 0.06 -0.04 2.34 2.32 3krwA1 ALA 79 H -0.08 0.27 -0.06 -0.55 8.40 7.98 3krwA1 ALA 79 HA -0.02 0.10 0.56 -0.75 4.34 4.23 3krwA1 ALA 79 HB3 -0.05 0.01 0.12 -0.04 1.41 1.45 3krwA1 ARG 80 H -0.08 0.23 -0.37 -0.55 8.46 7.69 3krwA1 ARG 80 HA -0.04 -0.01 0.08 -0.75 4.34 3.62 3krwA1 ARG 80 HB2 -0.07 0.10 0.11 -0.04 1.90 2.00 3krwA1 ARG 80 HB3 -0.04 0.07 0.13 -0.04 1.80 1.92 3krwA1 ARG 80 HG2 0.01 -0.12 -0.12 -0.04 1.67 1.40 3krwA1 ARG 80 HG3 -0.04 -0.02 0.10 -0.04 1.67 1.67 3krwA1 ARG 80 HD2 -0.03 -0.02 0.04 -0.04 3.22 3.17 3krwA1 ARG 80 HD3 -0.05 0.05 0.05 -0.04 3.22 3.23 3krwA1 PRO 81 HA 0.13 0.01 0.33 -0.51 4.44 4.40 3krwA1 PRO 81 HB2 -0.01 0.03 -0.07 -0.04 2.28 2.20 3krwA1 PRO 81 HB3 0.04 0.02 0.07 -0.04 2.02 2.11 3krwA1 PRO 81 HG2 -0.11 0.08 -0.00 -0.04 2.03 1.96 3krwA1 PRO 81 HG3 -0.09 0.08 0.04 -0.04 2.03 2.02 3krwA1 PRO 81 HD2 -0.07 0.14 -0.18 -0.04 3.68 3.52 3krwA1 PRO 81 HD3 -0.04 0.14 0.14 -0.04 3.65 3.85 3krwA1 LEU 82 H -0.01 0.25 -0.48 -0.55 8.37 7.59 3krwA1 LEU 82 HA 0.10 0.03 0.38 -0.75 4.35 4.11 3krwA1 LEU 82 HB2 0.06 0.17 0.11 -0.04 1.64 1.95 3krwA1 LEU 82 HB3 0.11 -0.06 -0.02 -0.04 1.64 1.63 3krwA1 LEU 82 HG -0.05 0.14 0.04 -0.04 1.64 1.73 3krwA1 LEU 82 HD13 0.07 -0.01 -0.04 -0.04 0.93 0.91 3krwA1 LEU 82 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.77 3krwA1 VAL 83 H 0.08 0.61 0.00 -0.55 8.24 8.38 3krwA1 VAL 83 HA 0.24 -0.01 0.45 -0.75 4.13 4.05 3krwA1 VAL 83 HB 0.06 0.13 0.08 -0.04 2.12 2.34 3krwA1 VAL 83 HG13 0.12 -0.02 -0.08 -0.04 0.97 0.95 3krwA1 VAL 83 HG23 0.12 0.02 0.01 -0.04 0.95 1.06 3krwA1 GLU 84 H 0.08 0.74 -0.06 -0.55 8.60 8.82 3krwA1 GLU 84 HA 0.05 -0.00 0.41 -0.75 4.29 3.99 3krwA1 GLU 84 HB2 0.11 0.08 0.11 -0.04 2.09 2.35 3krwA1 GLU 84 HB3 0.06 -0.05 -0.01 -0.04 1.99 1.95 3krwA1 GLU 84 HG2 0.09 -0.04 -0.00 -0.04 2.34 2.35 3krwA1 GLU 84 HG3 0.07 0.12 -0.03 -0.04 2.34 2.46 3krwA1 PHE 85 H 0.12 0.62 -0.30 -0.55 8.34 8.23 3krwA1 PHE 85 HA -0.43 -0.03 0.38 -0.75 4.62 3.79 3krwA1 PHE 85 HB2 -0.17 0.12 0.11 -0.04 3.15 3.18 3krwA1 PHE 85 HB3 -0.00 0.13 0.11 -0.04 3.06 3.26 3krwA1 PHE 85 HD2 -0.17 0.02 -0.06 -0.04 7.28 7.03 3krwA1 PHE 85 HE2 -0.14 -0.01 -0.05 -0.04 7.38 7.13 3krwA1 PHE 85 HZ -0.12 -0.00 -0.07 -0.04 7.32 7.09 3krwA1 TYR 86 H 0.27 0.63 -0.00 -0.55 8.29 8.63 3krwA1 TYR 86 HA -0.01 -0.02 0.49 -0.75 4.56 4.26 3krwA1 TYR 86 HB2 0.19 0.04 0.11 -0.04 3.06 3.36 3krwA1 TYR 86 HB3 0.19 0.11 0.20 -0.04 2.98 3.44 3krwA1 TYR 86 HD2 0.21 0.02 -0.08 -0.04 7.15 7.26 3krwA1 TYR 86 HE2 0.05 -0.01 -0.07 -0.04 6.85 6.79 3krwA1 GLU 87 H 0.19 0.73 -0.12 -0.55 8.60 8.85 3krwA1 GLU 87 HA 0.03 -0.02 0.28 -0.75 4.29 3.83 3krwA1 GLU 87 HB2 0.08 0.14 0.11 -0.04 2.09 2.38 3krwA1 GLU 87 HB3 0.07 -0.05 0.02 -0.04 1.99 1.99 3krwA1 GLU 87 HG2 0.37 -0.06 -0.01 -0.04 2.34 2.60 3krwA1 GLU 87 HG3 0.29 0.11 0.01 -0.04 2.34 2.72 3krwA1 GLU 88 H -0.17 0.42 -0.29 -0.55 8.60 8.02 3krwA1 GLU 88 HA -0.11 0.03 0.58 -0.75 4.29 4.03 3krwA1 GLU 88 HB2 -0.28 0.16 0.14 -0.04 2.09 2.07 3krwA1 GLU 88 HB3 -0.45 0.04 0.11 -0.04 1.99 1.65 3krwA1 GLU 88 HG2 -0.08 -0.03 0.01 -0.04 2.34 2.20 3krwA1 GLU 88 HG3 -0.10 -0.04 0.01 -0.04 2.34 2.17 3krwA1 ILE 89 H -0.48 0.64 -0.02 -0.55 8.25 7.84 3krwA1 ILE 89 HA -0.45 -0.01 0.41 -0.75 4.18 3.38 3krwA1 ILE 89 HB -0.39 0.19 0.15 -0.04 1.89 1.79 3krwA1 ILE 89 HG12 -1.07 -0.06 0.02 -0.04 1.49 0.34 3krwA1 ILE 89 HG13 -1.12 0.15 0.08 -0.04 1.21 0.28 3krwA1 ILE 89 HG23 -0.11 -0.03 -0.12 -0.04 0.93 0.63 3krwA1 ILE 89 HD13 -0.24 -0.02 -0.08 -0.04 0.88 0.50 3krwA1 LYS 90 H -0.25 0.40 -0.36 -0.55 8.42 7.66 3krwA1 LYS 90 HA -0.13 0.02 0.43 -0.75 4.32 3.89 3krwA1 LYS 90 HB2 -0.15 0.10 0.10 -0.04 1.87 1.88 3krwA1 LYS 90 HB3 -0.12 -0.02 -0.02 -0.04 1.79 1.59 3krwA1 LYS 90 HG2 -0.75 0.13 -0.06 -0.04 1.46 0.74 3krwA1 LYS 90 HG3 -0.36 -0.03 -0.07 -0.04 1.46 0.95 3krwA1 LYS 90 HD2 -0.15 0.01 0.00 -0.04 1.69 1.51 3krwA1 LYS 90 HD3 -0.24 -0.02 -0.07 -0.04 1.68 1.30 3krwA1 LYS 90 HE2 -0.31 -0.03 -0.06 -0.04 2.99 2.55 3krwA1 LYS 90 HE3 -0.10 0.01 -0.06 -0.04 2.99 2.80 3krwA1 LYS 91 H -0.07 0.43 -0.17 -0.55 8.42 8.05 3krwA1 LYS 91 HA -0.02 0.04 0.47 -0.75 4.32 4.05 3krwA1 LYS 91 HB2 -0.02 0.16 0.16 -0.04 1.87 2.13 3krwA1 LYS 91 HB3 -0.00 -0.06 0.00 -0.04 1.79 1.69 3krwA1 LYS 91 HG2 -0.01 -0.05 0.04 -0.04 1.46 1.40 3krwA1 LYS 91 HG3 -0.02 0.15 0.11 -0.04 1.46 1.65 3krwA1 LYS 91 HD2 -0.01 0.02 0.04 -0.04 1.69 1.70 3krwA1 LYS 91 HD3 0.01 -0.05 0.01 -0.04 1.68 1.61 3krwA1 LYS 91 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 3krwA1 LYS 91 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 3krwA1 TYR 92 H 0.07 0.37 -0.27 -0.55 8.29 7.91 3krwA1 TYR 92 HA -0.00 -0.01 0.41 -0.75 4.56 4.20 3krwA1 TYR 92 HB2 -0.05 -0.02 0.04 -0.04 3.06 2.99 3krwA1 TYR 92 HB3 -0.09 0.18 0.15 -0.04 2.98 3.18 3krwA1 TYR 92 HD2 0.14 0.03 -0.18 -0.04 7.15 7.09 3krwA1 TYR 92 HE2 0.15 0.03 -0.02 -0.04 6.85 6.96 3krwA1 GLU 93 H 0.10 0.41 -0.21 -0.55 8.60 8.37 3krwA1 GLU 93 HA 0.03 -0.04 0.40 -0.75 4.29 3.93 3krwA1 GLU 93 HB2 -0.00 0.20 0.12 -0.04 2.09 2.37 3krwA1 GLU 93 HB3 0.01 -0.07 0.02 -0.04 1.99 1.91 3krwA1 GLU 93 HG2 0.14 -0.00 0.04 -0.04 2.34 2.48 3krwA1 GLU 93 HG3 0.07 0.23 0.05 -0.04 2.34 2.65 3krwA1 LYS 94 H -0.04 0.29 -0.59 -0.55 8.42 7.54 3krwA1 LYS 94 HA -0.03 0.07 0.42 -0.75 4.32 4.02 3krwA1 LYS 94 HB2 -0.03 0.14 0.08 -0.04 1.87 2.01 3krwA1 LYS 94 HB3 -0.03 -0.08 0.11 -0.04 1.79 1.75 3krwA1 LYS 94 HG2 -0.02 -0.04 -0.03 -0.04 1.46 1.33 3krwA1 LYS 94 HG3 -0.03 0.19 0.03 -0.04 1.46 1.61 3krwA1 LYS 94 HD2 -0.03 -0.02 -0.00 -0.04 1.69 1.60 3krwA1 LYS 94 HD3 -0.03 -0.03 -0.00 -0.04 1.68 1.57 3krwA1 LYS 94 HE2 -0.03 -0.02 -0.04 -0.04 2.99 2.86 3krwA1 LYS 94 HE3 -0.04 0.06 -0.09 -0.04 2.99 2.88 3krwA1 LEU 95 H -0.15 0.43 -0.42 -0.55 8.37 7.69 3krwA1 LEU 95 HA -0.07 -0.02 0.33 -0.75 4.35 3.84 3krwA1 LEU 95 HB2 -0.25 0.16 0.04 -0.04 1.64 1.55 3krwA1 LEU 95 HB3 -0.11 -0.18 -0.12 -0.04 1.64 1.19 3krwA1 LEU 95 HG -0.08 0.20 0.03 -0.04 1.64 1.74 3krwA1 LEU 95 HD13 -0.06 -0.02 -0.12 -0.04 0.93 0.69 3krwA1 LEU 95 HD23 -0.03 -0.03 -0.04 -0.04 0.89 0.75 3krwA1 GLU 96 H -0.05 0.06 0.17 -0.55 8.60 8.23 3krwA1 GLU 96 HA -0.05 0.11 0.21 -0.75 4.29 3.81 3krwA1 GLU 96 HB2 -0.04 -0.13 0.21 -0.04 2.09 2.10 3krwA1 GLU 96 HB3 -0.05 -0.04 0.04 -0.04 1.99 1.91 3krwA1 GLU 96 HG2 -0.05 0.06 0.06 -0.04 2.34 2.36 3krwA1 GLU 96 HG3 -0.04 0.04 0.14 -0.04 2.34 2.43 3krwA1 THR 97 H -0.04 0.03 0.04 -0.55 8.28 7.76 3krwA1 THR 97 HA -0.03 0.29 0.80 -0.75 4.39 4.70 3krwA1 THR 97 HB -0.02 -0.09 0.12 -0.04 4.32 4.29 3krwA1 THR 97 HG23 -0.02 0.03 -0.09 -0.04 1.22 1.10 3krwA1 GLU 98 H -0.02 0.19 0.19 -0.55 8.60 8.42 3krwA1 GLU 98 HA -0.03 0.20 0.34 -0.75 4.29 4.04 3krwA1 GLU 98 HB2 -0.01 -0.04 0.16 -0.04 2.09 2.16 3krwA1 GLU 98 HB3 -0.01 0.06 0.04 -0.04 1.99 2.04 3krwA1 GLU 98 HG2 -0.02 0.09 0.09 -0.04 2.34 2.45 3krwA1 GLU 98 HG3 -0.02 -0.02 0.13 -0.04 2.34 2.40 3krwA1 GLU 99 H -0.01 0.07 -0.14 -0.55 8.60 7.98 3krwA1 GLU 99 HA 0.01 0.14 0.46 -0.75 4.29 4.14 3krwA1 GLU 99 HB2 -0.00 0.01 0.03 -0.04 2.09 2.08 3krwA1 GLU 99 HB3 0.00 0.06 0.08 -0.04 1.99 2.10 3krwA1 GLU 99 HG2 -0.00 -0.04 -0.01 -0.04 2.34 2.25 3krwA1 GLU 99 HG3 -0.00 -0.00 0.05 -0.04 2.34 2.34 3krwA1 GLU 100 H -0.01 0.12 -0.23 -0.55 8.60 7.93 3krwA1 GLU 100 HA 0.01 0.10 0.59 -0.75 4.29 4.23 3krwA1 GLU 100 HB2 -0.04 0.14 0.06 -0.04 2.09 2.21 3krwA1 GLU 100 HB3 -0.02 0.04 0.03 -0.04 1.99 2.00 3krwA1 GLU 100 HG2 -0.01 0.04 0.03 -0.04 2.34 2.36 3krwA1 GLU 100 HG3 -0.02 -0.09 0.04 -0.04 2.34 2.23 3krwA1 ARG 101 H -0.02 0.27 -0.31 -0.55 8.46 7.84 3krwA1 ARG 101 HA 0.02 0.05 0.41 -0.75 4.34 4.07 3krwA1 ARG 101 HB2 -0.02 0.11 0.16 -0.04 1.90 2.11 3krwA1 ARG 101 HB3 0.06 -0.00 -0.09 -0.04 1.80 1.72 3krwA1 ARG 101 HG2 -0.57 0.05 -0.10 -0.04 1.67 1.01 3krwA1 ARG 101 HG3 -0.20 -0.09 -0.12 -0.04 1.67 1.21 3krwA1 ARG 101 HD2 -0.09 -0.06 -0.38 -0.04 3.22 2.64 3krwA1 ARG 101 HD3 -0.08 0.20 -0.01 -0.04 3.22 3.29 3krwA1 VAL 102 H 0.04 0.49 0.05 -0.55 8.24 8.27 3krwA1 VAL 102 HA 0.07 0.05 0.38 -0.75 4.13 3.88 3krwA1 VAL 102 HB 0.03 0.00 0.12 -0.04 2.12 2.23 3krwA1 VAL 102 HG13 0.03 -0.00 -0.04 -0.04 0.97 0.91 3krwA1 VAL 102 HG23 0.01 0.09 0.10 -0.04 0.95 1.11 3krwA1 ALA 103 H 0.05 0.25 -0.46 -0.55 8.40 7.70 3krwA1 ALA 103 HA 0.06 0.02 0.46 -0.75 4.34 4.12 3krwA1 ALA 103 HB3 0.05 0.08 0.11 -0.04 1.41 1.60 3krwA1 ARG 104 H 0.11 0.51 0.05 -0.55 8.46 8.58 3krwA1 ARG 104 HA 0.13 -0.03 0.29 -0.75 4.34 3.98 3krwA1 ARG 104 HB2 0.23 0.08 0.14 -0.04 1.90 2.31 3krwA1 ARG 104 HB3 0.29 -0.03 -0.03 -0.04 1.80 1.99 3krwA1 ARG 104 HG2 0.08 -0.06 0.04 -0.04 1.67 1.69 3krwA1 ARG 104 HG3 0.07 0.04 0.01 -0.04 1.67 1.75 3krwA1 ARG 104 HD2 0.11 0.01 -0.05 -0.04 3.22 3.25 3krwA1 ARG 104 HD3 0.08 -0.04 -0.02 -0.04 3.22 3.21 3krwA1 SER 105 H 0.25 0.89 -0.26 -0.55 8.46 8.80 3krwA1 SER 105 HA 0.33 -0.02 0.35 -0.75 4.49 4.39 3krwA1 SER 105 HB2 0.28 0.04 -0.02 -0.04 3.95 4.21 3krwA1 SER 105 HB3 0.14 0.07 0.12 -0.04 3.93 4.22 3krwA1 ARG 106 H 0.13 0.47 -0.01 -0.55 8.46 8.50 3krwA1 ARG 106 HA 0.18 0.01 0.46 -0.75 4.34 4.23 3krwA1 ARG 106 HB2 0.08 0.05 0.12 -0.04 1.90 2.10 3krwA1 ARG 106 HB3 0.09 0.09 0.12 -0.04 1.80 2.05 3krwA1 ARG 106 HG2 0.11 -0.02 -0.15 -0.04 1.67 1.56 3krwA1 ARG 106 HG3 0.12 -0.04 0.03 -0.04 1.67 1.74 3krwA1 ARG 106 HD2 0.05 0.03 0.00 -0.04 3.22 3.26 3krwA1 ARG 106 HD3 0.06 0.00 -0.02 -0.04 3.22 3.22 3krwA1 GLU 107 H 0.13 0.57 -0.10 -0.55 8.60 8.65 3krwA1 GLU 107 HA 0.10 -0.02 0.41 -0.75 4.29 4.03 3krwA1 GLU 107 HB2 0.09 0.18 0.04 -0.04 2.09 2.36 3krwA1 GLU 107 HB3 0.11 0.08 0.06 -0.04 1.99 2.20 3krwA1 GLU 107 HG2 0.08 -0.02 -0.07 -0.04 2.34 2.30 3krwA1 GLU 107 HG3 0.07 -0.04 0.05 -0.04 2.34 2.38 3krwA1 ILE 108 H 0.17 0.61 -0.37 -0.55 8.25 8.12 3krwA1 ILE 108 HA 0.14 -0.03 0.53 -0.75 4.18 4.07 3krwA1 ILE 108 HB 0.13 0.25 0.22 -0.04 1.89 2.45 3krwA1 ILE 108 HG12 -0.10 -0.10 -0.02 -0.04 1.49 1.22 3krwA1 ILE 108 HG13 0.04 0.05 0.02 -0.04 1.21 1.28 3krwA1 ILE 108 HG23 -0.14 -0.04 -0.18 -0.04 0.93 0.53 3krwA1 ILE 108 HD13 -0.33 -0.01 -0.11 -0.04 0.88 0.38 3krwA1 PHE 109 H 0.36 0.51 0.05 -0.55 8.34 8.71 3krwA1 PHE 109 HA 0.19 -0.05 0.29 -0.75 4.62 4.29 3krwA1 PHE 109 HB2 0.21 0.05 0.10 -0.04 3.15 3.47 3krwA1 PHE 109 HB3 0.12 0.06 0.07 -0.04 3.06 3.27 3krwA1 PHE 109 HD2 0.18 0.01 -0.09 -0.04 7.28 7.34 3krwA1 PHE 109 HE2 0.12 -0.02 -0.02 -0.04 7.38 7.42 3krwA1 PHE 109 HZ 0.08 -0.01 -0.02 -0.04 7.32 7.33 3krwA1 ASP 110 H 0.18 0.42 -0.43 -0.55 8.40 8.02 3krwA1 ASP 110 HA 0.07 0.05 0.51 -0.75 4.63 4.51 3krwA1 ASP 110 HB2 0.12 0.17 0.07 -0.04 2.71 3.04 3krwA1 ASP 110 HB3 0.07 0.01 0.03 -0.04 2.70 2.76 3krwA1 SER 111 H 0.08 0.30 -0.12 -0.55 8.46 8.18 3krwA1 SER 111 HA -0.03 0.12 0.25 -0.75 4.49 4.07 3krwA1 SER 111 HB2 0.01 0.03 0.08 -0.04 3.95 4.03 3krwA1 SER 111 HB3 0.11 0.05 0.25 -0.04 3.93 4.29 3krwA1 TYR 112 H 0.25 0.22 0.16 -0.55 8.29 8.37 3krwA1 TYR 112 HA -0.07 0.07 0.40 -0.75 4.56 4.20 3krwA1 TYR 112 HB2 0.10 0.05 0.14 -0.04 3.06 3.32 3krwA1 TYR 112 HB3 -0.24 0.01 -0.07 -0.04 2.98 2.65 3krwA1 TYR 112 HD2 0.04 0.01 0.05 -0.04 7.15 7.21 3krwA1 TYR 112 HE2 0.05 0.01 -0.02 -0.04 6.85 6.84 3krwA1 ILE 113 H -0.03 0.26 -0.23 -0.55 8.25 7.70 3krwA1 ILE 113 HA -0.30 -0.00 0.31 -0.75 4.18 3.44 3krwA1 ILE 113 HB -0.39 0.30 -0.01 -0.04 1.89 1.75 3krwA1 ILE 113 HG12 -0.02 -0.02 -0.03 -0.04 1.49 1.39 3krwA1 ILE 113 HG13 -0.09 0.01 -0.00 -0.04 1.21 1.09 3krwA1 ILE 113 HG23 -0.70 -0.01 -0.13 -0.04 0.93 0.05 3krwA1 ILE 113 HD13 -0.26 -0.02 -0.01 -0.04 0.88 0.55 3krwA1 MET 114 H -0.14 0.39 -0.43 -0.55 8.47 7.74 3krwA1 MET 114 HA -0.11 0.02 0.55 -0.75 4.52 4.22 3krwA1 MET 114 HB2 -0.08 0.18 0.09 -0.04 2.15 2.30 3krwA1 MET 114 HB3 -0.07 -0.06 0.13 -0.04 2.03 2.00 3krwA1 MET 114 HG2 -0.18 -0.03 -0.02 -0.04 2.63 2.36 3krwA1 MET 114 HG3 -0.07 0.14 0.10 -0.04 2.56 2.70 3krwA1 MET 114 HE3 -0.07 -0.02 -0.06 -0.04 2.10 1.91 3krwA1 LYS 115 H -0.11 0.45 -0.22 -0.55 8.42 7.99 3krwA1 LYS 115 HA -0.08 0.12 0.82 -0.75 4.32 4.42 3krwA1 LYS 115 HB2 -0.10 -0.03 0.10 -0.04 1.87 1.80 3krwA1 LYS 115 HB3 -0.10 0.18 0.22 -0.04 1.79 2.05 3krwA1 LYS 115 HG2 -0.08 0.03 -0.36 -0.04 1.46 1.00 3krwA1 LYS 115 HG3 -0.08 -0.02 0.01 -0.04 1.46 1.32 3krwA1 LYS 115 HD2 -0.10 -0.02 0.01 -0.04 1.69 1.54 3krwA1 LYS 115 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 3krwA1 LYS 115 HE2 -0.05 0.00 -0.01 -0.04 2.99 2.88 3krwA1 LYS 115 HE3 -0.07 0.01 -0.01 -0.04 2.99 2.88 3krwA1 GLU 116 H -0.14 0.33 -0.02 -0.55 8.60 8.23 3krwA1 GLU 116 HA -0.16 0.13 0.46 -0.75 4.29 3.97 3krwA1 GLU 116 HB2 -0.20 0.03 0.10 -0.04 2.09 1.98 3krwA1 GLU 116 HB3 -0.34 0.03 0.00 -0.04 1.99 1.64 3krwA1 GLU 116 HG2 -0.21 0.09 -0.06 -0.04 2.34 2.13 3krwA1 GLU 116 HG3 -0.56 -0.08 -0.14 -0.04 2.34 1.51 3krwA1 LEU 117 H -0.10 0.51 0.05 -0.55 8.37 8.29 3krwA1 LEU 117 HA -0.02 0.03 0.67 -0.75 4.35 4.27 3krwA1 LEU 117 HB2 -0.05 0.04 0.08 -0.04 1.64 1.67 3krwA1 LEU 117 HB3 -0.00 -0.04 0.06 -0.04 1.64 1.62 3krwA1 LEU 117 HG -0.04 0.13 0.09 -0.04 1.64 1.79 3krwA1 LEU 117 HD13 -0.05 -0.02 -0.05 -0.04 0.93 0.78 3krwA1 LEU 117 HD23 0.11 -0.04 0.03 -0.04 0.89 0.95 3krwA1 LEU 118 H -0.06 0.13 -0.50 -0.55 8.37 7.39 3krwA1 LEU 118 HA -0.02 0.10 0.68 -0.75 4.35 4.35 3krwA1 LEU 118 HB2 -0.05 0.12 0.03 -0.04 1.64 1.70 3krwA1 LEU 118 HB3 -0.03 -0.05 0.09 -0.04 1.64 1.60 3krwA1 LEU 118 HG -0.04 -0.04 -0.03 -0.04 1.64 1.49 3krwA1 LEU 118 HD13 -0.04 0.03 0.08 -0.04 0.93 0.97 3krwA1 LEU 118 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.82 3krwA1 ALA 119 H -0.06 0.17 -0.54 -0.55 8.40 7.42 3krwA1 ALA 119 HA -0.03 0.02 0.34 -0.75 4.34 3.92 3krwA1 ALA 119 HB3 -0.07 0.10 0.02 -0.04 1.41 1.43 3krwA1 HIS 122 HA -0.11 -0.09 0.31 -0.75 4.63 3.99 3krwA1 HIS 122 HB2 -0.13 -0.01 -0.18 -0.04 3.26 2.91 3krwA1 HIS 122 HB3 -0.18 -0.07 0.04 -0.04 3.20 2.94 3krwA1 HIS 122 HD2 -0.06 0.11 -0.00 -0.04 6.97 6.98 3krwA1 HIS 122 HE1 -0.03 -0.06 0.01 -0.04 7.75 7.62 3krwA1 PRO 123 HA -0.10 0.27 0.89 -0.51 4.44 5.00 3krwA1 PRO 123 HB2 0.02 0.07 0.10 -0.04 2.28 2.43 3krwA1 PRO 123 HB3 -0.01 0.07 0.14 -0.04 2.02 2.18 3krwA1 PRO 123 HG2 -0.01 -0.08 -0.02 -0.04 2.03 1.88 3krwA1 PRO 123 HG3 -0.02 -0.01 0.02 -0.04 2.03 1.98 3krwA1 PRO 123 HD2 -0.08 -0.02 0.19 -0.04 3.68 3.73 3krwA1 PRO 123 HD3 -0.04 0.24 -0.03 -0.04 3.65 3.77 3krwA1 PHE 124 H 0.09 0.11 0.10 -0.55 8.34 8.08 3krwA1 PHE 124 HA 0.06 0.15 0.75 -0.75 4.62 4.83 3krwA1 PHE 124 HB2 0.05 0.02 0.06 -0.04 3.15 3.23 3krwA1 PHE 124 HB3 0.25 -0.06 0.05 -0.04 3.06 3.25 3krwA1 PHE 124 HD2 -0.06 -0.04 -0.00 -0.04 7.28 7.14 3krwA1 PHE 124 HE2 -0.25 0.01 -0.04 -0.04 7.38 7.07 3krwA1 PHE 124 HZ 0.00 0.01 -0.06 -0.04 7.32 7.24 3krwA1 SER 125 H 0.34 0.08 0.10 -0.55 8.46 8.43 3krwA1 SER 125 HA 0.11 0.21 0.53 -0.75 4.49 4.58 3krwA1 SER 125 HB2 0.08 -0.00 0.12 -0.04 3.95 4.10 3krwA1 SER 125 HB3 0.12 0.15 0.10 -0.04 3.93 4.25 3krwA1 LYS 126 H 0.07 0.21 0.17 -0.55 8.42 8.32 3krwA1 LYS 126 HA 0.09 0.15 0.52 -0.75 4.32 4.33 3krwA1 LYS 126 HB2 0.04 -0.07 0.17 -0.04 1.87 1.97 3krwA1 LYS 126 HB3 0.04 0.05 0.02 -0.04 1.79 1.86 3krwA1 LYS 126 HG2 0.05 0.06 0.05 -0.04 1.46 1.58 3krwA1 LYS 126 HG3 0.05 0.02 0.11 -0.04 1.46 1.60 3krwA1 LYS 126 HD2 0.03 -0.03 0.05 -0.04 1.69 1.70 3krwA1 LYS 126 HD3 0.03 0.01 0.02 -0.04 1.68 1.70 3krwA1 LYS 126 HE2 0.03 0.03 0.02 -0.04 2.99 3.03 3krwA1 LYS 126 HE3 0.03 0.02 0.03 -0.04 2.99 3.03 3krwA1 SER 127 H 0.05 0.12 -0.01 -0.55 8.46 8.08 3krwA1 SER 127 HA 0.02 0.09 0.31 -0.75 4.49 4.15 3krwA1 SER 127 HB2 0.02 0.03 0.11 -0.04 3.95 4.07 3krwA1 SER 127 HB3 0.03 -0.03 0.03 -0.04 3.93 3.92 3krwA1 ALA 128 H 0.07 0.02 -0.53 -0.55 8.40 7.41 3krwA1 ALA 128 HA -0.04 0.08 0.44 -0.75 4.34 4.07 3krwA1 ALA 128 HB3 0.07 0.02 -0.00 -0.04 1.41 1.46 3krwA1 THR 129 H 0.11 0.53 -0.02 -0.55 8.28 8.35 3krwA1 THR 129 HA 0.04 0.01 0.43 -0.75 4.39 4.11 3krwA1 THR 129 HB 0.13 0.05 0.08 -0.04 4.32 4.54 3krwA1 THR 129 HG23 0.26 -0.01 0.01 -0.04 1.22 1.44 3krwA1 GLU 130 H 0.02 0.54 -0.35 -0.55 8.60 8.26 3krwA1 GLU 130 HA -0.02 0.03 0.36 -0.75 4.29 3.91 3krwA1 GLU 130 HB2 0.01 0.11 -0.02 -0.04 2.09 2.15 3krwA1 GLU 130 HB3 -0.01 0.04 0.05 -0.04 1.99 2.03 3krwA1 GLU 130 HG2 -0.02 -0.00 -0.08 -0.04 2.34 2.21 3krwA1 GLU 130 HG3 -0.00 -0.01 -0.01 -0.04 2.34 2.27 3krwA1 HIS 131 H 0.00 0.32 -0.07 -0.55 8.41 8.12 3krwA1 HIS 131 HA -0.24 0.03 0.45 -0.75 4.63 4.12 3krwA1 HIS 131 HB2 -0.16 -0.00 0.13 -0.04 3.26 3.19 3krwA1 HIS 131 HB3 -0.21 0.09 0.18 -0.04 3.20 3.22 3krwA1 HIS 131 HD2 -0.27 0.09 -0.12 -0.04 6.97 6.63 3krwA1 HIS 131 HE1 0.04 -0.01 -0.03 -0.04 7.75 7.70 3krwA1 VAL 132 H -0.18 0.40 -0.09 -0.55 8.24 7.83 3krwA1 VAL 132 HA -0.37 0.12 0.40 -0.75 4.13 3.53 3krwA1 VAL 132 HB -0.23 -0.00 0.17 -0.04 2.12 2.02 3krwA1 VAL 132 HG13 -0.11 -0.01 -0.15 -0.04 0.97 0.67 3krwA1 VAL 132 HG23 -0.70 0.09 0.12 -0.04 0.95 0.42 3krwA1 GLN 133 H -0.15 0.70 -0.08 -0.55 8.47 8.40 3krwA1 GLN 133 HA -0.27 0.00 0.47 -0.75 4.36 3.81 3krwA1 GLN 133 HB2 -0.07 0.12 0.16 -0.04 2.15 2.33 3krwA1 GLN 133 HB3 -0.09 0.04 0.03 -0.04 2.02 1.96 3krwA1 GLN 133 HG2 -0.12 -0.03 0.02 -0.04 2.40 2.24 3krwA1 GLN 133 HG3 -0.33 -0.03 0.07 -0.04 2.39 2.06 3krwA1 GLN 133 HE21 0.08 -0.01 -0.02 -0.04 6.97 6.98 3krwA1 GLN 133 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.61 3krwA1 GLY 134 H -0.22 0.37 -0.39 -0.55 8.43 7.65 3krwA1 GLY 134 HA2 -0.10 -0.01 0.46 -0.51 4.01 3.85 3krwA1 GLY 134 HA3 -0.19 0.05 0.34 -0.51 4.01 3.70 3krwA1 HIS 135 H -0.40 0.52 0.02 -0.55 8.41 8.00 3krwA1 HIS 135 HA -0.16 -0.01 0.55 -0.75 4.63 4.25 3krwA1 HIS 135 HB2 -0.30 0.11 0.20 -0.04 3.26 3.23 3krwA1 HIS 135 HB3 -0.19 0.17 0.06 -0.04 3.20 3.20 3krwA1 HIS 135 HD2 -0.23 -0.04 -0.02 -0.04 6.97 6.63 3krwA1 HIS 135 HE1 -0.11 -0.03 -0.03 -0.04 7.75 7.54 3krwA1 LEU 136 H -0.15 0.44 -0.11 -0.55 8.37 8.00 3krwA1 LEU 136 HA -0.09 0.04 0.31 -0.75 4.35 3.86 3krwA1 LEU 136 HB2 -0.25 0.16 0.19 -0.04 1.64 1.70 3krwA1 LEU 136 HB3 -0.22 0.01 -0.03 -0.04 1.64 1.35 3krwA1 LEU 136 HG -0.16 -0.00 -0.02 -0.04 1.64 1.42 3krwA1 LEU 136 HD13 -0.30 0.00 -0.09 -0.04 0.93 0.51 3krwA1 LEU 136 HD23 -0.06 -0.02 -0.07 -0.04 0.89 0.69 3krwA1 GLY 137 H -0.11 0.64 -0.10 -0.55 8.43 8.31 3krwA1 GLY 137 HA2 -0.06 -0.01 0.39 -0.51 4.01 3.81 3krwA1 GLY 137 HA3 -0.06 0.04 0.32 -0.51 4.01 3.80 3krwA1 LYS 138 H -0.04 0.32 -0.40 -0.55 8.42 7.74 3krwA1 LYS 138 HA -0.03 0.07 0.58 -0.75 4.32 4.19 3krwA1 LYS 138 HB2 -0.03 0.11 0.15 -0.04 1.87 2.05 3krwA1 LYS 138 HB3 -0.03 -0.08 0.14 -0.04 1.79 1.78 3krwA1 LYS 138 HG2 -0.02 -0.06 0.02 -0.04 1.46 1.36 3krwA1 LYS 138 HG3 -0.03 0.11 0.06 -0.04 1.46 1.56 3krwA1 LYS 138 HD2 0.00 0.04 0.03 -0.04 1.69 1.72 3krwA1 LYS 138 HD3 -0.01 -0.07 0.03 -0.04 1.68 1.58 3krwA1 LYS 138 HE2 -0.01 -0.05 0.00 -0.04 2.99 2.89 3krwA1 LYS 138 HE3 -0.02 0.05 0.01 -0.04 2.99 3.00 3krwA1 LYS 139 H -0.04 0.51 -0.35 -0.55 8.42 7.99 3krwA1 LYS 139 HA -0.02 0.06 0.29 -0.75 4.32 3.89 3krwA1 LYS 139 HB2 -0.02 0.14 0.20 -0.04 1.87 2.15 3krwA1 LYS 139 HB3 -0.01 -0.12 0.19 -0.04 1.79 1.81 3krwA1 LYS 139 HG2 -0.01 0.02 -0.03 -0.04 1.46 1.40 3krwA1 LYS 139 HG3 -0.02 0.08 -0.42 -0.04 1.46 1.06 3krwA1 LYS 139 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 3krwA1 LYS 139 HD3 -0.00 -0.07 0.00 -0.04 1.68 1.57 3krwA1 LYS 139 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 3krwA1 LYS 139 HE3 -0.01 0.07 -0.02 -0.04 2.99 2.99 3krwA1 GLN 140 H -0.05 0.25 -0.29 -0.55 8.47 7.83 3krwA1 GLN 140 HA -0.05 0.06 0.75 -0.75 4.36 4.37 3krwA1 GLN 140 HB2 -0.12 -0.07 0.01 -0.04 2.15 1.94 3krwA1 GLN 140 HB3 -0.08 0.05 -0.00 -0.04 2.02 1.94 3krwA1 GLN 140 HG2 -0.11 0.20 0.18 -0.04 2.40 2.64 3krwA1 GLN 140 HG3 -0.35 -0.07 -0.08 -0.04 2.39 1.85 3krwA1 GLN 140 HE21 -0.06 -0.01 -0.02 -0.04 6.97 6.84 3krwA1 GLN 140 HE22 -0.59 -0.05 0.00 -0.04 7.69 7.01 3krwA1 VAL 141 H -0.04 0.12 0.00 -0.55 8.24 7.77 3krwA1 VAL 141 HA -0.02 0.21 0.86 -0.75 4.13 4.43 3krwA1 VAL 141 HB 0.16 0.02 -0.10 -0.04 2.12 2.16 3krwA1 VAL 141 HG13 0.04 0.01 -0.40 -0.04 0.97 0.57 3krwA1 VAL 141 HG23 0.02 -0.02 0.05 -0.04 0.95 0.96 3krwA1 PRO 142 HA -0.01 0.22 0.71 -0.51 4.44 4.85 3krwA1 PRO 142 HB2 0.00 -0.18 0.08 -0.04 2.28 2.15 3krwA1 PRO 142 HB3 -0.04 0.08 0.11 -0.04 2.02 2.12 3krwA1 PRO 142 HG2 -0.07 -0.03 -0.01 -0.04 2.03 1.88 3krwA1 PRO 142 HG3 -0.20 0.08 -0.02 -0.04 2.03 1.86 3krwA1 PRO 142 HD2 -0.07 0.09 0.12 -0.04 3.68 3.78 3krwA1 PRO 142 HD3 -0.18 0.17 -0.26 -0.04 3.65 3.33 3krwA1 PRO 143 HA 0.21 0.19 0.55 -0.51 4.44 4.88 3krwA1 PRO 143 HB2 0.05 0.01 0.01 -0.04 2.28 2.31 3krwA1 PRO 143 HB3 -0.01 0.25 0.16 -0.04 2.02 2.38 3krwA1 PRO 143 HG2 0.02 -0.05 0.10 -0.04 2.03 2.06 3krwA1 PRO 143 HG3 -0.01 0.11 0.10 -0.04 2.03 2.20 3krwA1 PRO 143 HD2 0.00 0.02 0.25 -0.04 3.68 3.91 3krwA1 PRO 143 HD3 -0.02 0.21 0.18 -0.04 3.65 3.99 3krwA1 ASP 144 H 0.06 0.13 -0.11 -0.55 8.40 7.93 3krwA1 ASP 144 HA 0.07 0.07 0.36 -0.75 4.63 4.38 3krwA1 ASP 144 HB2 0.07 -0.00 -0.01 -0.04 2.71 2.73 3krwA1 ASP 144 HB3 0.09 0.01 -0.06 -0.04 2.70 2.70 3krwA1 LEU 145 H 0.07 0.18 -0.60 -0.55 8.37 7.47 3krwA1 LEU 145 HA -0.01 -0.00 0.26 -0.75 4.35 3.84 3krwA1 LEU 145 HB2 -0.09 0.07 0.06 -0.04 1.64 1.63 3krwA1 LEU 145 HB3 -0.29 0.06 -0.04 -0.04 1.64 1.34 3krwA1 LEU 145 HG -1.86 -0.04 -0.26 -0.04 1.64 -0.56 3krwA1 LEU 145 HD13 -0.33 -0.00 0.07 -0.04 0.93 0.63 3krwA1 LEU 145 HD23 -0.41 0.00 -0.05 -0.04 0.89 0.40 3krwA1 PHE 146 H 0.04 0.25 -0.35 -0.55 8.34 7.73 3krwA1 PHE 146 HA -0.14 0.12 0.75 -0.75 4.62 4.60 3krwA1 PHE 146 HB2 -0.12 0.11 0.02 -0.04 3.15 3.12 3krwA1 PHE 146 HB3 -0.03 -0.09 0.11 -0.04 3.06 3.01 3krwA1 PHE 146 HD2 -0.24 0.02 -0.02 -0.04 7.28 7.00 3krwA1 PHE 146 HE2 -0.76 0.01 -0.06 -0.04 7.38 6.53 3krwA1 PHE 146 HZ -0.14 0.10 0.04 -0.04 7.32 7.27 3krwA1 GLN 147 H 0.06 0.98 0.09 -0.55 8.47 9.05 3krwA1 GLN 147 HA 0.08 -0.03 0.33 -0.75 4.36 3.98 3krwA1 GLN 147 HB2 0.05 0.02 0.17 -0.04 2.15 2.36 3krwA1 GLN 147 HB3 0.01 0.07 0.11 -0.04 2.02 2.17 3krwA1 GLN 147 HG2 0.02 0.01 -0.00 -0.04 2.40 2.38 3krwA1 GLN 147 HG3 0.02 -0.04 -0.15 -0.04 2.39 2.17 3krwA1 GLN 147 HE21 0.07 0.02 -0.01 -0.04 6.97 7.01 3krwA1 GLN 147 HE22 0.05 -0.01 -0.01 -0.04 7.69 7.68 3krwA1 PRO 148 HA -0.01 0.03 0.57 -0.51 4.44 4.53 3krwA1 PRO 148 HB2 -0.32 0.05 0.02 -0.04 2.28 1.99 3krwA1 PRO 148 HB3 -0.12 -0.04 0.09 -0.04 2.02 1.91 3krwA1 PRO 148 HG2 -0.09 0.10 0.04 -0.04 2.03 2.03 3krwA1 PRO 148 HG3 -0.19 0.01 0.04 -0.04 2.03 1.85 3krwA1 PRO 148 HD2 -0.07 0.22 -0.23 -0.04 3.68 3.56 3krwA1 PRO 148 HD3 -0.05 0.10 -0.01 -0.04 3.65 3.64 3krwA1 TYR 149 H -0.04 0.44 -0.14 -0.55 8.29 7.99 3krwA1 TYR 149 HA 0.02 -0.02 0.46 -0.75 4.56 4.27 3krwA1 TYR 149 HB2 0.10 0.21 0.15 -0.04 3.06 3.47 3krwA1 TYR 149 HB3 0.16 -0.01 -0.01 -0.04 2.98 3.07 3krwA1 TYR 149 HD2 -0.22 -0.01 -0.03 -0.04 7.15 6.85 3krwA1 TYR 149 HE2 -0.07 -0.02 -0.07 -0.04 6.85 6.65 3krwA1 ILE 150 H 0.19 0.36 -0.16 -0.55 8.25 8.09 3krwA1 ILE 150 HA 0.28 0.04 0.47 -0.75 4.18 4.21 3krwA1 ILE 150 HB 0.13 0.21 0.20 -0.04 1.89 2.38 3krwA1 ILE 150 HG12 0.08 0.02 -0.07 -0.04 1.49 1.47 3krwA1 ILE 150 HG13 0.04 0.01 -0.04 -0.04 1.21 1.19 3krwA1 ILE 150 HG23 0.23 -0.01 -0.15 -0.04 0.93 0.96 3krwA1 ILE 150 HD13 -0.03 0.00 -0.01 -0.04 0.88 0.80 3krwA1 GLU 151 H 0.13 0.48 -0.11 -0.55 8.60 8.55 3krwA1 GLU 151 HA 0.09 0.00 0.31 -0.75 4.29 3.94 3krwA1 GLU 151 HB2 0.07 0.14 0.19 -0.04 2.09 2.45 3krwA1 GLU 151 HB3 0.05 -0.04 0.01 -0.04 1.99 1.98 3krwA1 GLU 151 HG2 0.04 -0.03 0.03 -0.04 2.34 2.34 3krwA1 GLU 151 HG3 0.07 -0.00 0.04 -0.04 2.34 2.41 3krwA1 GLU 152 H 0.22 0.41 -0.15 -0.55 8.60 8.53 3krwA1 GLU 152 HA 0.11 0.01 0.46 -0.75 4.29 4.11 3krwA1 GLU 152 HB2 0.54 0.09 0.09 -0.04 2.09 2.76 3krwA1 GLU 152 HB3 0.25 0.02 0.09 -0.04 1.99 2.30 3krwA1 GLU 152 HG2 0.15 -0.04 0.02 -0.04 2.34 2.43 3krwA1 GLU 152 HG3 0.24 0.29 0.11 -0.04 2.34 2.94 3krwA1 ILE 153 H 0.28 0.47 -0.29 -0.55 8.25 8.16 3krwA1 ILE 153 HA 0.13 0.06 0.51 -0.75 4.18 4.12 3krwA1 ILE 153 HB 0.29 0.17 0.21 -0.04 1.89 2.53 3krwA1 ILE 153 HG12 0.30 -0.05 0.02 -0.04 1.49 1.72 3krwA1 ILE 153 HG13 0.49 0.06 0.05 -0.04 1.21 1.77 3krwA1 ILE 153 HG23 0.20 -0.03 -0.17 -0.04 0.93 0.89 3krwA1 ILE 153 HD13 0.51 -0.03 -0.13 -0.04 0.88 1.19 3krwA1 CYS 154 H 0.07 0.57 -0.04 -0.55 8.50 8.55 3krwA1 CYS 154 HA -0.29 -0.01 0.44 -0.75 4.58 3.97 3krwA1 CYS 154 HB2 -0.04 0.15 0.16 -0.04 2.97 3.20 3krwA1 CYS 154 HB3 -0.19 -0.08 -0.02 -0.04 2.97 2.64 3krwA1 GLN 155 H -0.05 0.63 -0.04 -0.55 8.47 8.46 3krwA1 GLN 155 HA -0.14 -0.03 0.41 -0.75 4.36 3.84 3krwA1 GLN 155 HB2 -0.03 -0.03 0.12 -0.04 2.15 2.17 3krwA1 GLN 155 HB3 -0.00 0.14 0.17 -0.04 2.02 2.28 3krwA1 GLN 155 HG2 -0.01 -0.04 -0.00 -0.04 2.40 2.31 3krwA1 GLN 155 HG3 -0.04 0.06 -0.23 -0.04 2.39 2.14 3krwA1 GLN 155 HE21 -0.04 -0.03 0.01 -0.04 6.97 6.87 3krwA1 GLN 155 HE22 -0.04 0.03 -0.04 -0.04 7.69 7.60 3krwA1 ASN 156 H -0.05 0.40 -0.49 -0.55 8.53 7.84 3krwA1 ASN 156 HA -0.05 0.04 0.71 -0.75 4.76 4.70 3krwA1 ASN 156 HB2 0.01 0.13 0.16 -0.04 2.88 3.13 3krwA1 ASN 156 HB3 0.05 -0.06 0.10 -0.04 2.79 2.84 3krwA1 ASN 156 HD21 -0.08 0.01 0.01 -0.04 7.03 6.92 3krwA1 ASN 156 HD22 -0.05 0.01 -0.01 -0.04 7.74 7.65 3krwA1 LEU 157 H -0.18 0.43 -0.03 -0.55 8.37 8.05 3krwA1 LEU 157 HA 0.07 0.07 0.78 -0.75 4.35 4.51 3krwA1 LEU 157 HB2 -0.39 0.03 0.13 -0.04 1.64 1.37 3krwA1 LEU 157 HB3 0.17 -0.09 -0.01 -0.04 1.64 1.67 3krwA1 LEU 157 HG 0.04 0.22 -0.08 -0.04 1.64 1.79 3krwA1 LEU 157 HD13 0.13 -0.03 -0.14 -0.04 0.93 0.85 3krwA1 LEU 157 HD23 0.22 -0.01 -0.02 -0.04 0.89 1.03 3krwA1 ARG 158 H -0.49 0.62 -0.06 -0.55 8.46 7.97 3krwA1 ARG 158 HA -0.54 0.05 0.38 -0.75 4.34 3.47 3krwA1 ARG 158 HB2 -0.57 -0.14 0.14 -0.04 1.90 1.29 3krwA1 ARG 158 HB3 -1.70 -0.00 0.02 -0.04 1.80 0.07 3krwA1 ARG 158 HG2 -0.34 0.23 0.03 -0.04 1.67 1.55 3krwA1 ARG 158 HG3 -0.24 -0.04 -0.14 -0.04 1.67 1.21 3krwA1 ARG 158 HD2 -0.23 -0.09 -0.05 -0.04 3.22 2.81 3krwA1 ARG 158 HD3 -0.41 -0.02 -0.25 -0.04 3.22 2.50 3krwA1 GLY 159 H -0.08 0.16 -0.46 -0.55 8.43 7.50 3krwA1 GLY 159 HA2 -0.00 0.16 0.52 -0.51 4.01 4.19 3krwA1 GLY 159 HA3 -0.01 0.04 0.38 -0.51 4.01 3.91 3krwA1 ASP 160 H 0.04 0.21 0.13 -0.55 8.40 8.22 3krwA1 ASP 160 HA 0.07 0.09 0.50 -0.75 4.63 4.53 3krwA1 ASP 160 HB2 0.05 0.02 0.16 -0.04 2.71 2.90 3krwA1 ASP 160 HB3 0.07 0.04 -0.07 -0.04 2.70 2.70 3krwA1 VAL 161 H 0.11 0.17 -0.14 -0.55 8.24 7.84 3krwA1 VAL 161 HA 0.21 0.02 0.29 -0.75 4.13 3.89 3krwA1 VAL 161 HB 0.19 0.16 0.11 -0.04 2.12 2.53 3krwA1 VAL 161 HG13 0.27 -0.01 -0.06 -0.04 0.97 1.13 3krwA1 VAL 161 HG23 0.11 -0.01 0.06 -0.04 0.95 1.08 3krwA1 PHE 162 H 0.33 0.18 -0.50 -0.55 8.34 7.79 3krwA1 PHE 162 HA 0.48 0.03 0.48 -0.75 4.62 4.86 3krwA1 PHE 162 HB2 0.20 0.05 0.11 -0.04 3.15 3.47 3krwA1 PHE 162 HB3 0.11 0.26 -0.01 -0.04 3.06 3.37 3krwA1 PHE 162 HD2 0.19 0.08 -0.05 -0.04 7.28 7.46 3krwA1 PHE 162 HE2 0.09 0.10 -0.20 -0.04 7.38 7.33 3krwA1 PHE 162 HZ 0.06 0.01 -0.51 -0.04 7.32 6.84 3krwA1 GLN 163 H 0.18 0.43 -0.09 -0.55 8.47 8.44 3krwA1 GLN 163 HA -0.19 -0.00 0.38 -0.75 4.36 3.80 3krwA1 GLN 163 HB2 0.05 0.06 0.15 -0.04 2.15 2.36 3krwA1 GLN 163 HB3 -0.01 -0.03 0.08 -0.04 2.02 2.01 3krwA1 GLN 163 HG2 0.14 0.16 0.07 -0.04 2.40 2.74 3krwA1 GLN 163 HG3 0.05 -0.03 0.02 -0.04 2.39 2.40 3krwA1 GLN 163 HE21 0.16 0.03 -0.01 -0.04 6.97 7.11 3krwA1 GLN 163 HE22 0.33 0.04 0.00 -0.04 7.69 8.02 3krwA1 LYS 164 H 0.09 0.60 -0.29 -0.55 8.42 8.26 3krwA1 LYS 164 HA 0.01 0.05 0.63 -0.75 4.32 4.26 3krwA1 LYS 164 HB2 0.25 0.13 0.06 -0.04 1.87 2.27 3krwA1 LYS 164 HB3 0.29 -0.04 0.00 -0.04 1.79 2.00 3krwA1 LYS 164 HG2 0.09 -0.02 -0.01 -0.04 1.46 1.48 3krwA1 LYS 164 HG3 0.09 0.07 -0.09 -0.04 1.46 1.49 3krwA1 LYS 164 HD2 0.12 -0.06 -0.14 -0.04 1.69 1.57 3krwA1 LYS 164 HD3 0.16 0.01 -0.03 -0.04 1.68 1.78 3krwA1 LYS 164 HE2 0.07 0.01 -0.02 -0.04 2.99 3.02 3krwA1 LYS 164 HE3 0.06 -0.02 -0.04 -0.04 2.99 2.95 3krwA1 PHE 165 H 0.04 0.40 -0.24 -0.55 8.34 7.98 3krwA1 PHE 165 HA -1.25 -0.02 0.54 -0.75 4.62 3.13 3krwA1 PHE 165 HB2 -0.33 -0.00 0.11 -0.04 3.15 2.89 3krwA1 PHE 165 HB3 -0.08 0.18 0.27 -0.04 3.06 3.39 3krwA1 PHE 165 HD2 -0.40 0.01 -0.04 -0.04 7.28 6.82 3krwA1 PHE 165 HE2 0.14 -0.02 -0.26 -0.04 7.38 7.20 3krwA1 PHE 165 HZ 0.14 0.01 -0.18 -0.04 7.32 7.25 3krwA1 ILE 166 H -0.46 0.50 -0.06 -0.55 8.25 7.69 3krwA1 ILE 166 HA -1.08 -0.02 0.33 -0.75 4.18 2.65 3krwA1 ILE 166 HB -0.46 0.08 0.11 -0.04 1.89 1.58 3krwA1 ILE 166 HG12 -1.26 0.15 -0.07 -0.04 1.49 0.27 3krwA1 ILE 166 HG13 -0.70 0.01 -0.08 -0.04 1.21 0.39 3krwA1 ILE 166 HG23 -0.70 -0.01 -0.13 -0.04 0.93 0.06 3krwA1 ILE 166 HD13 -1.20 -0.03 -0.11 -0.04 0.88 -0.50 3krwA1 GLU 167 H -0.24 0.36 -0.25 -0.55 8.60 7.92 3krwA1 GLU 167 HA -0.09 0.01 0.43 -0.75 4.29 3.88 3krwA1 GLU 167 HB2 -0.07 0.10 0.11 -0.04 2.09 2.19 3krwA1 GLU 167 HB3 -0.04 -0.07 0.03 -0.04 1.99 1.87 3krwA1 GLU 167 HG2 -0.05 -0.05 0.04 -0.04 2.34 2.23 3krwA1 GLU 167 HG3 -0.10 0.13 0.11 -0.04 2.34 2.44 3krwA1 SER 168 H -0.30 0.23 -0.52 -0.55 8.46 7.32 3krwA1 SER 168 HA -0.05 0.06 0.30 -0.75 4.49 4.05 3krwA1 SER 168 HB2 0.00 -0.10 0.15 -0.04 3.95 3.96 3krwA1 SER 168 HB3 -0.28 0.25 0.17 -0.04 3.93 4.04 3krwA1 ASP 169 H -0.02 0.19 0.18 -0.55 8.40 8.20 3krwA1 ASP 169 HA -0.00 0.08 0.43 -0.75 4.63 4.39 3krwA1 ASP 169 HB2 0.01 0.01 0.09 -0.04 2.71 2.77 3krwA1 ASP 169 HB3 -0.01 0.06 0.14 -0.04 2.70 2.85 3krwA1 LYS 170 H -0.00 0.13 -0.41 -0.55 8.42 7.58 3krwA1 LYS 170 HA 0.17 0.11 0.66 -0.75 4.32 4.50 3krwA1 LYS 170 HB2 0.30 0.05 0.02 -0.04 1.87 2.20 3krwA1 LYS 170 HB3 0.42 0.04 -0.01 -0.04 1.79 2.20 3krwA1 LYS 170 HG2 0.23 -0.07 -0.03 -0.04 1.46 1.56 3krwA1 LYS 170 HG3 0.42 0.06 -0.01 -0.04 1.46 1.89 3krwA1 LYS 170 HD2 0.24 0.03 -0.01 -0.04 1.69 1.91 3krwA1 LYS 170 HD3 0.17 -0.03 -0.09 -0.04 1.68 1.69 3krwA1 LYS 170 HE2 0.10 -0.01 -0.10 -0.04 2.99 2.95 3krwA1 LYS 170 HE3 0.32 0.04 -0.13 -0.04 2.99 3.18 3krwA1 PHE 171 H -0.27 0.43 -0.04 -0.55 8.34 7.91 3krwA1 PHE 171 HA -0.13 -0.00 0.58 -0.75 4.62 4.31 3krwA1 PHE 171 HB2 -1.27 0.02 -0.00 -0.04 3.15 1.86 3krwA1 PHE 171 HB3 -0.44 0.39 0.13 -0.04 3.06 3.10 3krwA1 PHE 171 HD2 -0.11 0.09 -0.07 -0.04 7.28 7.15 3krwA1 PHE 171 HE2 0.16 -0.01 -0.06 -0.04 7.38 7.43 3krwA1 PHE 171 HZ 0.11 -0.02 -0.06 -0.04 7.32 7.31 3krwA1 THR 172 H -0.01 0.33 -0.27 -0.55 8.28 7.78 3krwA1 THR 172 HA -0.14 0.04 0.46 -0.75 4.39 3.99 3krwA1 THR 172 HB 0.00 0.20 0.11 -0.04 4.32 4.59 3krwA1 THR 172 HG23 -0.01 -0.01 0.01 -0.04 1.22 1.16 3krwA1 ARG 173 H 0.07 0.27 -0.41 -0.55 8.46 7.84 3krwA1 ARG 173 HA 0.07 0.03 0.38 -0.75 4.34 4.06 3krwA1 ARG 173 HB2 0.13 0.09 0.15 -0.04 1.90 2.23 3krwA1 ARG 173 HB3 0.24 0.14 0.18 -0.04 1.80 2.32 3krwA1 ARG 173 HG2 0.25 0.01 0.01 -0.04 1.67 1.90 3krwA1 ARG 173 HG3 0.53 -0.03 -0.12 -0.04 1.67 2.00 3krwA1 ARG 173 HD2 0.24 -0.01 -0.00 -0.04 3.22 3.40 3krwA1 ARG 173 HD3 0.07 -0.08 0.09 -0.04 3.22 3.27 3krwA1 PHE 174 H 0.26 0.57 -0.13 -0.55 8.34 8.50 3krwA1 PHE 174 HA 0.29 -0.01 0.46 -0.75 4.62 4.62 3krwA1 PHE 174 HB2 0.27 0.05 0.10 -0.04 3.15 3.53 3krwA1 PHE 174 HB3 -0.13 0.16 0.16 -0.04 3.06 3.21 3krwA1 PHE 174 HD2 0.08 0.03 -0.10 -0.04 7.28 7.24 3krwA1 PHE 174 HE2 0.21 -0.03 -0.07 -0.04 7.38 7.44 3krwA1 PHE 174 HZ 0.16 0.05 -0.04 -0.04 7.32 7.45 3krwA1 CYS 175 H -0.23 0.58 -0.36 -0.55 8.50 7.95 3krwA1 CYS 175 HA -0.39 -0.03 0.27 -0.75 4.58 3.68 3krwA1 CYS 175 HB2 -0.28 0.20 0.13 -0.04 2.97 2.98 3krwA1 CYS 175 HB3 -0.22 -0.11 -0.09 -0.04 2.97 2.51 3krwA1 GLN 176 H -0.08 0.43 -0.26 -0.55 8.47 8.01 3krwA1 GLN 176 HA -0.14 0.01 0.51 -0.75 4.36 3.99 3krwA1 GLN 176 HB2 -0.12 0.11 0.15 -0.04 2.15 2.25 3krwA1 GLN 176 HB3 -0.29 -0.04 -0.00 -0.04 2.02 1.65 3krwA1 GLN 176 HG2 -0.11 0.13 -0.22 -0.04 2.40 2.16 3krwA1 GLN 176 HG3 -0.08 -0.00 -0.10 -0.04 2.39 2.16 3krwA1 GLN 176 HE21 -0.04 -0.10 -0.05 -0.04 6.97 6.73 3krwA1 GLN 176 HE22 -0.08 0.75 0.06 -0.04 7.69 8.38 3krwA1 TRP 177 H 0.17 0.50 -0.20 -0.55 7.97 7.90 3krwA1 TRP 177 HA 0.13 0.02 0.30 -0.75 4.62 4.32 3krwA1 TRP 177 HB2 0.13 0.13 0.17 -0.04 3.23 3.61 3krwA1 TRP 177 HB3 0.25 -0.09 -0.02 -0.04 3.23 3.33 3krwA1 TRP 177 HD1 0.25 0.17 -0.07 -0.04 7.22 7.53 3krwA1 TRP 177 HE1 0.07 -0.01 -0.05 -0.04 10.20 10.18 3krwA1 TRP 177 HE3 0.51 -0.04 0.01 -0.04 7.59 8.03 3krwA1 TRP 177 HZ2 0.03 0.00 -0.07 -0.04 7.44 7.35 3krwA1 TRP 177 HZ3 0.19 -0.01 -0.06 -0.04 7.13 7.21 3krwA1 TRP 177 HH2 0.11 0.00 -0.11 -0.04 7.19 7.15 3krwA1 LYS 178 H -0.14 0.60 -0.13 -0.55 8.42 8.20 3krwA1 LYS 178 HA -0.09 -0.01 0.34 -0.75 4.32 3.80 3krwA1 LYS 178 HB2 -0.71 0.13 0.03 -0.04 1.87 1.28 3krwA1 LYS 178 HB3 -0.31 0.03 -0.05 -0.04 1.79 1.42 3krwA1 LYS 178 HG2 -0.20 0.02 -0.07 -0.04 1.46 1.17 3krwA1 LYS 178 HG3 -0.15 -0.03 -0.03 -0.04 1.46 1.21 3krwA1 LYS 178 HD2 -0.06 -0.05 -0.02 -0.04 1.69 1.52 3krwA1 LYS 178 HD3 -0.42 0.00 -0.05 -0.04 1.68 1.17 3krwA1 LYS 178 HE2 0.21 -0.02 -0.02 -0.04 2.99 3.11 3krwA1 LYS 178 HE3 0.11 0.05 -0.04 -0.04 2.99 3.07 3krwA1 ASN 179 H -0.17 0.46 -0.28 -0.55 8.53 8.00 3krwA1 ASN 179 HA -0.21 -0.03 0.37 -0.75 4.76 4.13 3krwA1 ASN 179 HB2 -0.15 0.13 0.14 -0.04 2.88 2.96 3krwA1 ASN 179 HB3 -0.14 0.19 0.13 -0.04 2.79 2.93 3krwA1 ASN 179 HD21 -0.11 -0.12 -0.05 -0.04 7.03 6.71 3krwA1 ASN 179 HD22 -0.17 0.01 -0.01 -0.04 7.74 7.53 3krwA1 VAL 180 H -0.09 0.36 -0.31 -0.55 8.24 7.65 3krwA1 VAL 180 HA -0.13 0.03 0.24 -0.75 4.13 3.52 3krwA1 VAL 180 HB 0.20 0.12 0.11 -0.04 2.12 2.51 3krwA1 VAL 180 HG13 0.10 -0.02 -0.13 -0.04 0.97 0.88 3krwA1 VAL 180 HG23 -0.15 0.07 0.03 -0.04 0.95 0.86 3krwA1 GLU 181 H -0.28 0.45 -0.11 -0.55 8.60 8.11 3krwA1 GLU 181 HA -1.35 -0.04 0.29 -0.75 4.29 2.44 3krwA1 GLU 181 HB2 -0.64 0.00 0.11 -0.04 2.09 1.52 3krwA1 GLU 181 HB3 -0.32 0.13 0.12 -0.04 1.99 1.88 3krwA1 GLU 181 HG2 -0.42 0.03 -0.10 -0.04 2.34 1.80 3krwA1 GLU 181 HG3 -0.92 -0.06 0.03 -0.04 2.34 1.35 3krwA1 LEU 182 H -0.28 0.56 -0.32 -0.55 8.37 7.78 3krwA1 LEU 182 HA -0.22 0.08 0.57 -0.75 4.35 4.03 3krwA1 LEU 182 HB2 -0.26 0.07 0.09 -0.04 1.64 1.50 3krwA1 LEU 182 HB3 -0.19 -0.08 0.19 -0.04 1.64 1.51 3krwA1 LEU 182 HG -0.18 -0.07 -0.07 -0.04 1.64 1.28 3krwA1 LEU 182 HD13 -0.21 0.03 -0.09 -0.04 0.93 0.62 3krwA1 LEU 182 HD23 -0.03 -0.01 -0.00 -0.04 0.89 0.82 3krwA1 ASN 183 H -0.29 0.67 -0.42 -0.55 8.53 7.95 3krwA1 ASN 183 HA -0.26 0.03 0.83 -0.75 4.76 4.61 3krwA1 ASN 183 HB2 -0.16 0.07 0.03 -0.04 2.88 2.78 3krwA1 ASN 183 HB3 -0.16 0.06 0.15 -0.04 2.79 2.80 3krwA1 ASN 183 HD21 -0.03 0.26 0.29 -0.04 7.03 7.50 3krwA1 ASN 183 HD22 -0.08 -0.01 0.12 -0.04 7.74 7.73 3krwA1 ILE 184 H -0.34 0.24 -0.09 -0.55 8.25 7.51 3krwA1 ILE 184 HA -0.24 0.06 0.33 -0.75 4.18 3.57 3krwA1 ILE 184 HB -0.22 0.05 0.19 -0.04 1.89 1.87 3krwA1 ILE 184 HG12 -0.20 -0.04 -0.08 -0.04 1.49 1.13 3krwA1 ILE 184 HG13 -0.42 0.19 0.05 -0.04 1.21 0.98 3krwA1 ILE 184 HG23 -0.03 -0.03 -0.16 -0.04 0.93 0.67 3krwA1 ILE 184 HD13 -0.76 -0.03 0.01 -0.04 0.88 0.06 3krwA1 HIS 185 H -0.17 0.30 0.27 -0.55 8.41 8.27 3krwA1 HIS 185 HA -0.03 0.13 0.89 -0.75 4.63 4.86 3krwA1 HIS 185 HB2 -0.07 -0.01 0.18 -0.04 3.26 3.32 3krwA1 HIS 185 HB3 -0.03 0.01 0.05 -0.04 3.20 3.18 3krwA1 HIS 185 HD2 -0.07 0.04 0.06 -0.04 6.97 6.95 3krwA1 HIS 185 HE1 -0.02 -0.02 -0.07 -0.04 7.75 7.59 3krwA1 LEU 186 H -0.03 0.19 0.09 -0.55 8.37 8.08 3krwA1 LEU 186 HA -0.29 0.13 0.69 -0.75 4.35 4.13 3krwA1 LEU 186 HB2 -0.66 0.01 -0.02 -0.04 1.64 0.92 3krwA1 LEU 186 HB3 -1.29 -0.01 -0.09 -0.04 1.64 0.21 3krwA1 LEU 186 HG -0.21 0.01 -0.26 -0.04 1.64 1.14 3krwA1 LEU 186 HD13 -0.19 0.01 -0.12 -0.04 0.93 0.60 3krwA1 LEU 186 HD23 -0.46 0.01 -0.10 -0.04 0.89 0.29 3krwA1 THR 187 H -0.24 0.22 0.19 -0.55 8.28 7.91 3krwA1 THR 187 HA 0.29 0.17 0.40 -0.75 4.39 4.50 3krwA1 THR 187 HB 0.05 -0.16 0.15 -0.04 4.32 4.32 3krwA1 THR 187 HG23 0.04 0.07 -0.06 -0.04 1.22 1.23 3krwA1 MET 188 H 0.16 0.19 0.11 -0.55 8.47 8.39 3krwA1 MET 188 HA 0.30 0.09 0.37 -0.75 4.52 4.52 3krwA1 MET 188 HB2 0.06 0.01 0.07 -0.04 2.15 2.24 3krwA1 MET 188 HB3 0.06 0.08 0.04 -0.04 2.03 2.17 3krwA1 MET 188 HG2 0.09 -0.04 0.03 -0.04 2.63 2.67 3krwA1 MET 188 HG3 0.01 0.04 -0.01 -0.04 2.56 2.56 3krwA1 MET 188 HE3 -0.11 0.01 -0.14 -0.04 2.10 1.81 3krwA1 ASN 189 H 0.03 0.03 -0.17 -0.55 8.53 7.88 3krwA1 ASN 189 HA -0.00 0.12 0.44 -0.75 4.76 4.57 3krwA1 ASN 189 HB2 -0.03 -0.06 0.01 -0.04 2.88 2.75 3krwA1 ASN 189 HB3 -0.04 0.09 -0.06 -0.04 2.79 2.74 3krwA1 ASN 189 HD21 -0.01 0.00 0.00 -0.04 7.03 6.98 3krwA1 ASN 189 HD22 -0.02 0.05 -0.01 -0.04 7.74 7.71 3krwA1 ASP 190 H -0.08 0.21 -0.44 -0.55 8.40 7.53 3krwA1 ASP 190 HA -0.22 0.13 0.42 -0.75 4.63 4.20 3krwA1 ASP 190 HB2 -0.61 0.10 0.08 -0.04 2.71 2.24 3krwA1 ASP 190 HB3 -0.63 -0.09 0.07 -0.04 2.70 2.02 3krwA1 PHE 191 H 0.07 0.37 -0.28 -0.55 8.34 7.96 3krwA1 PHE 191 HA -0.03 0.15 0.99 -0.75 4.62 4.98 3krwA1 PHE 191 HB2 -0.00 0.02 -0.04 -0.04 3.15 3.10 3krwA1 PHE 191 HB3 -0.02 -0.05 -0.24 -0.04 3.06 2.72 3krwA1 PHE 191 HD2 0.02 0.06 -0.27 -0.04 7.28 7.05 3krwA1 PHE 191 HE2 -0.39 -0.01 -0.18 -0.04 7.38 6.77 3krwA1 PHE 191 HZ -0.44 -0.00 -0.16 -0.04 7.32 6.68 3krwA1 SER 192 H 0.06 0.59 0.21 -0.55 8.46 8.78 3krwA1 SER 192 HA -0.02 0.16 0.82 -0.75 4.49 4.71 3krwA1 SER 192 HB2 0.01 0.04 0.05 -0.04 3.95 4.02 3krwA1 SER 192 HB3 -0.03 -0.08 0.25 -0.04 3.93 4.02 3krwA1 VAL 193 H -0.06 0.22 0.02 -0.55 8.24 7.86 3krwA1 VAL 193 HA -0.16 -0.01 0.37 -0.75 4.13 3.58 3krwA1 VAL 193 HB -0.13 0.02 0.05 -0.04 2.12 2.03 3krwA1 VAL 193 HG13 -0.25 0.02 -0.22 -0.04 0.97 0.47 3krwA1 VAL 193 HG23 -0.12 0.00 -0.13 -0.04 0.95 0.66 3krwA1 HIS 194 H -0.00 0.61 0.35 -0.55 8.41 8.82 3krwA1 HIS 194 HA 0.06 0.17 0.87 -0.75 4.63 4.97 3krwA1 HIS 194 HB2 0.08 -0.03 0.27 -0.04 3.26 3.53 3krwA1 HIS 194 HB3 0.06 -0.02 0.12 -0.04 3.20 3.31 3krwA1 HIS 194 HD2 0.07 -0.06 -0.12 -0.04 6.97 6.82 3krwA1 HIS 194 HE1 0.04 -0.03 -0.06 -0.04 7.75 7.65 3krwA1 ARG 195 H 0.23 0.15 0.26 -0.55 8.46 8.54 3krwA1 ARG 195 HA 0.14 0.20 0.77 -0.75 4.34 4.70 3krwA1 ARG 195 HB2 0.09 -0.02 0.07 -0.04 1.90 2.00 3krwA1 ARG 195 HB3 0.06 0.13 0.04 -0.04 1.80 1.99 3krwA1 ARG 195 HG2 0.08 0.05 -0.14 -0.04 1.67 1.63 3krwA1 ARG 195 HG3 0.08 -0.03 -0.04 -0.04 1.67 1.63 3krwA1 ARG 195 HD2 0.03 0.01 -0.00 -0.04 3.22 3.22 3krwA1 ARG 195 HD3 0.03 0.03 0.02 -0.04 3.22 3.26 3krwA1 ILE 196 H 0.06 0.13 0.18 -0.55 8.25 8.07 3krwA1 ILE 196 HA -0.19 0.16 0.71 -0.75 4.18 4.11 3krwA1 ILE 196 HB -0.05 -0.01 0.07 -0.04 1.89 1.86 3krwA1 ILE 196 HG12 -0.09 0.01 -0.01 -0.04 1.49 1.36 3krwA1 ILE 196 HG13 -0.02 0.01 -0.02 -0.04 1.21 1.14 3krwA1 ILE 196 HG23 -0.23 -0.05 0.01 -0.04 0.93 0.61 3krwA1 ILE 196 HD13 0.06 -0.00 0.00 -0.04 0.88 0.90 3krwA1 ILE 197 H -0.12 0.61 0.26 -0.55 8.25 8.45 3krwA1 ILE 197 HA -0.05 0.12 0.61 -0.75 4.18 4.10 3krwA1 ILE 197 HB -0.01 -0.01 0.16 -0.04 1.89 1.98 3krwA1 ILE 197 HG12 0.00 0.02 -0.32 -0.04 1.49 1.15 3krwA1 ILE 197 HG13 -0.00 -0.03 -0.13 -0.04 1.21 1.00 3krwA1 ILE 197 HG23 0.02 0.00 -0.31 -0.04 0.93 0.59 3krwA1 ILE 197 HD13 0.05 0.02 -0.13 -0.04 0.88 0.78 3krwA1 GLY 198 H -0.10 0.09 0.03 -0.55 8.43 7.90 3krwA1 GLY 198 HA2 -0.05 0.01 0.45 -0.51 4.01 3.90 3krwA1 GLY 198 HA3 -0.05 0.13 0.60 -0.51 4.01 4.17 3krwA1 ARG 199 H -0.05 0.15 0.20 -0.55 8.46 8.20 3krwA1 ARG 199 HA -0.08 0.15 0.96 -0.75 4.34 4.62 3krwA1 ARG 199 HB2 -0.04 -0.01 0.07 -0.04 1.90 1.88 3krwA1 ARG 199 HB3 -0.04 0.08 0.16 -0.04 1.80 1.96 3krwA1 ARG 199 HG2 -0.05 0.04 0.04 -0.04 1.67 1.66 3krwA1 ARG 199 HG3 -0.06 -0.11 -0.07 -0.04 1.67 1.38 3krwA1 ARG 199 HD2 -0.03 -0.02 -0.00 -0.04 3.22 3.13 3krwA1 ARG 199 HD3 -0.02 0.04 0.01 -0.04 3.22 3.20 3krwA1 GLY 200 H -0.05 0.34 0.22 -0.55 8.43 8.39 3krwA1 GLY 200 HA2 -0.08 0.11 0.48 -0.51 4.01 4.01 3krwA1 GLY 200 HA3 -0.08 -0.06 0.38 -0.51 4.01 3.73 3krwA1 GLY 201 H -0.26 0.08 0.15 -0.55 8.43 7.85 3krwA1 GLY 201 HA2 -0.16 0.18 0.58 -0.51 4.01 4.10 3krwA1 GLY 201 HA3 -0.48 0.03 0.34 -0.51 4.01 3.39 3krwA1 PHE 202 H -0.37 0.01 0.08 -0.55 8.34 7.51 3krwA1 PHE 202 HA 0.01 0.21 0.61 -0.75 4.62 4.69 3krwA1 PHE 202 HB2 0.03 -0.01 -0.02 -0.04 3.15 3.10 3krwA1 PHE 202 HB3 0.01 0.03 0.05 -0.04 3.06 3.11 3krwA1 PHE 202 HD2 0.03 0.07 -0.17 -0.04 7.28 7.16 3krwA1 PHE 202 HE2 0.03 0.05 -0.06 -0.04 7.38 7.35 3krwA1 PHE 202 HZ 0.02 0.05 -0.02 -0.04 7.32 7.33 3krwA1 GLY 203 H 0.03 0.06 -0.17 -0.55 8.43 7.80 3krwA1 GLY 203 HA2 0.06 0.10 0.35 -0.51 4.01 4.01 3krwA1 GLY 203 HA3 0.08 0.32 0.56 -0.51 4.01 4.47 3krwA1 GLU 204 H 0.06 0.43 0.23 -0.55 8.60 8.77 3krwA1 GLU 204 HA -0.07 0.12 0.92 -0.75 4.29 4.50 3krwA1 GLU 204 HB2 -0.31 0.18 0.13 -0.04 2.09 2.05 3krwA1 GLU 204 HB3 -0.11 -0.06 -0.00 -0.04 1.99 1.78 3krwA1 GLU 204 HG2 -0.15 -0.02 0.04 -0.04 2.34 2.18 3krwA1 GLU 204 HG3 -0.32 0.01 -0.04 -0.04 2.34 1.96 3krwA1 VAL 205 H -0.12 0.51 0.21 -0.55 8.24 8.30 3krwA1 VAL 205 HA 0.04 0.16 0.89 -0.75 4.13 4.47 3krwA1 VAL 205 HB -0.04 -0.01 -0.02 -0.04 2.12 2.00 3krwA1 VAL 205 HG13 0.04 0.02 -0.22 -0.04 0.97 0.77 3krwA1 VAL 205 HG23 0.01 -0.03 -0.12 -0.04 0.95 0.77 3krwA1 TYR 206 H 0.21 0.75 0.38 -0.55 8.29 9.07 3krwA1 TYR 206 HA 0.03 0.19 0.97 -0.75 4.56 5.00 3krwA1 TYR 206 HB2 0.00 -0.07 0.02 -0.04 3.06 2.97 3krwA1 TYR 206 HB3 0.02 -0.01 0.02 -0.04 2.98 2.97 3krwA1 TYR 206 HD2 0.01 0.08 -0.16 -0.04 7.15 7.04 3krwA1 TYR 206 HE2 0.01 0.00 -0.04 -0.04 6.85 6.78 3krwA1 GLY 207 H 0.21 0.41 0.28 -0.55 8.43 8.79 3krwA1 GLY 207 HA2 0.14 0.23 1.00 -0.51 4.01 4.86 3krwA1 GLY 207 HA3 0.14 0.03 0.42 -0.51 4.01 4.10 3krwA1 CYS 208 H 0.15 0.84 0.32 -0.55 8.50 9.27 3krwA1 CYS 208 HA -0.15 0.23 0.89 -0.75 4.58 4.79 3krwA1 CYS 208 HB2 0.07 0.01 -0.34 -0.04 2.97 2.67 3krwA1 CYS 208 HB3 -0.02 -0.04 -0.40 -0.04 2.97 2.47 3krwA1 ARG 209 H -0.05 0.46 0.18 -0.55 8.46 8.49 3krwA1 ARG 209 HA 0.17 0.30 0.88 -0.75 4.34 4.93 3krwA1 ARG 209 HB2 0.21 0.01 -0.05 -0.04 1.90 2.03 3krwA1 ARG 209 HB3 0.12 -0.00 0.11 -0.04 1.80 1.98 3krwA1 ARG 209 HG2 0.08 0.01 -0.44 -0.04 1.67 1.28 3krwA1 ARG 209 HG3 0.09 0.05 -0.33 -0.04 1.67 1.44 3krwA1 ARG 209 HD2 0.09 -0.02 -0.10 -0.04 3.22 3.16 3krwA1 ARG 209 HD3 0.06 0.03 -0.08 -0.04 3.22 3.20 3krwA1 LYS 210 H 0.25 0.55 0.19 -0.55 8.42 8.86 3krwA1 LYS 210 HA -0.17 0.13 0.64 -0.75 4.32 4.17 3krwA1 LYS 210 HB2 0.39 0.06 0.06 -0.04 1.87 2.34 3krwA1 LYS 210 HB3 0.18 -0.13 0.21 -0.04 1.79 2.01 3krwA1 LYS 210 HG2 -0.11 -0.17 -0.05 -0.04 1.46 1.08 3krwA1 LYS 210 HG3 -0.61 0.11 0.00 -0.04 1.46 0.92 3krwA1 LYS 210 HD2 -0.28 0.01 -0.08 -0.04 1.69 1.30 3krwA1 LYS 210 HD3 0.18 0.01 -0.04 -0.04 1.68 1.78 3krwA1 LYS 210 HE2 -0.32 0.03 -0.05 -0.04 2.99 2.61 3krwA1 LYS 210 HE3 -0.48 0.03 -0.07 -0.04 2.99 2.43 3krwA1 ALA 211 H -0.18 0.83 0.46 -0.55 8.40 8.95 3krwA1 ALA 211 HA -0.01 0.01 0.23 -0.75 4.34 3.82 3krwA1 ALA 211 HB3 -0.07 0.02 0.06 -0.04 1.41 1.37 3krwA1 ASP 212 H -0.14 0.04 -0.24 -0.55 8.40 7.52 3krwA1 ASP 212 HA -0.02 0.31 0.42 -0.75 4.63 4.59 3krwA1 ASP 212 HB2 -0.11 -0.00 0.08 -0.04 2.71 2.64 3krwA1 ASP 212 HB3 -0.00 -0.11 0.01 -0.04 2.70 2.56 3krwA1 THR 213 H 0.02 0.06 -0.15 -0.55 8.28 7.66 3krwA1 THR 213 HA 0.03 0.21 0.87 -0.75 4.39 4.75 3krwA1 THR 213 HB 0.01 0.00 0.02 -0.04 4.32 4.31 3krwA1 THR 213 HG23 0.04 -0.02 -0.18 -0.04 1.22 1.02 3krwA1 GLY 214 H 0.03 0.57 0.11 -0.55 8.43 8.60 3krwA1 GLY 214 HA2 0.04 0.01 0.20 -0.51 4.01 3.75 3krwA1 GLY 214 HA3 0.02 0.10 0.48 -0.51 4.01 4.10 3krwA1 LYS 215 H 0.05 -0.01 -0.03 -0.55 8.42 7.88 3krwA1 LYS 215 HA -0.07 0.19 0.71 -0.75 4.32 4.39 3krwA1 LYS 215 HB2 -0.04 0.06 -0.04 -0.04 1.87 1.82 3krwA1 LYS 215 HB3 0.05 -0.13 0.04 -0.04 1.79 1.71 3krwA1 LYS 215 HG2 -0.47 -0.05 -0.09 -0.04 1.46 0.80 3krwA1 LYS 215 HG3 -0.73 0.13 -0.27 -0.04 1.46 0.55 3krwA1 LYS 215 HD2 -0.16 -0.00 0.09 -0.04 1.69 1.57 3krwA1 LYS 215 HD3 -0.12 0.03 -0.00 -0.04 1.68 1.54 3krwA1 LYS 215 HE2 -0.15 -0.04 -0.01 -0.04 2.99 2.75 3krwA1 LYS 215 HE3 -0.36 0.07 0.02 -0.04 2.99 2.69 3krwA1 MET 216 H -0.12 0.18 0.17 -0.55 8.47 8.15 3krwA1 MET 216 HA 0.06 0.11 0.63 -0.75 4.52 4.57 3krwA1 MET 216 HB2 -0.05 -0.02 0.17 -0.04 2.15 2.21 3krwA1 MET 216 HB3 0.03 0.01 0.01 -0.04 2.03 2.04 3krwA1 MET 216 HG2 -0.00 0.04 0.04 -0.04 2.63 2.67 3krwA1 MET 216 HG3 0.00 0.01 0.03 -0.04 2.56 2.56 3krwA1 MET 216 HE3 0.02 0.00 -0.02 -0.04 2.10 2.06 3krwA1 TYR 217 H 0.19 0.71 0.43 -0.55 8.29 9.07 3krwA1 TYR 217 HA 0.10 0.16 0.87 -0.75 4.56 4.93 3krwA1 TYR 217 HB2 0.16 -0.01 -0.08 -0.04 3.06 3.09 3krwA1 TYR 217 HB3 0.11 0.00 -0.01 -0.04 2.98 3.05 3krwA1 TYR 217 HD2 0.19 0.10 -0.19 -0.04 7.15 7.21 3krwA1 TYR 217 HE2 0.19 -0.03 -0.15 -0.04 6.85 6.82 3krwA1 ALA 218 H 0.27 0.77 0.20 -0.55 8.40 9.10 3krwA1 ALA 218 HA 0.13 0.12 0.99 -0.75 4.34 4.83 3krwA1 ALA 218 HB3 0.11 0.01 0.04 -0.04 1.41 1.53 3krwA1 MET 219 H 0.12 0.24 -0.04 -0.55 8.47 8.24 3krwA1 MET 219 HA 0.03 0.42 0.97 -0.75 4.52 5.19 3krwA1 MET 219 HB2 -0.15 -0.01 -0.18 -0.04 2.15 1.77 3krwA1 MET 219 HB3 0.05 -0.07 -0.01 -0.04 2.03 1.96 3krwA1 MET 219 HG2 -0.00 -0.03 -0.33 -0.04 2.63 2.22 3krwA1 MET 219 HG3 -0.10 0.03 -0.21 -0.04 2.56 2.24 3krwA1 MET 219 HE3 -0.67 -0.00 -0.25 -0.04 2.10 1.14 3krwA1 LYS 220 H 0.15 0.62 0.27 -0.55 8.42 8.91 3krwA1 LYS 220 HA 0.14 0.16 0.84 -0.75 4.32 4.70 3krwA1 LYS 220 HB2 0.11 0.06 -0.07 -0.04 1.87 1.93 3krwA1 LYS 220 HB3 0.32 -0.03 0.17 -0.04 1.79 2.21 3krwA1 LYS 220 HG2 0.27 -0.07 -0.25 -0.04 1.46 1.37 3krwA1 LYS 220 HG3 0.11 0.01 -0.30 -0.04 1.46 1.23 3krwA1 LYS 220 HD2 0.00 0.04 -0.14 -0.04 1.69 1.56 3krwA1 LYS 220 HD3 -0.11 0.04 -0.10 -0.04 1.68 1.47 3krwA1 LYS 220 HE2 0.01 -0.01 -0.14 -0.04 2.99 2.81 3krwA1 LYS 220 HE3 0.03 -0.03 -0.18 -0.04 2.99 2.77 3krwA1 CYS 221 H 0.18 0.59 0.14 -0.55 8.50 8.86 3krwA1 CYS 221 HA 0.01 0.29 0.75 -0.75 4.58 4.88 3krwA1 CYS 221 HB2 0.26 0.07 0.20 -0.04 2.97 3.46 3krwA1 CYS 221 HB3 0.05 -0.02 0.00 -0.04 2.97 2.96 3krwA1 LEU 222 H 0.05 0.27 0.03 -0.55 8.37 8.17 3krwA1 LEU 222 HA 0.12 0.04 0.41 -0.75 4.35 4.16 3krwA1 LEU 222 HB2 0.03 -0.02 0.04 -0.04 1.64 1.64 3krwA1 LEU 222 HB3 0.06 0.04 -0.13 -0.04 1.64 1.56 3krwA1 LEU 222 HG 0.32 -0.09 -0.15 -0.04 1.64 1.67 3krwA1 LEU 222 HD13 0.24 0.04 -0.40 -0.04 0.93 0.77 3krwA1 LEU 222 HD23 0.34 0.01 -0.08 -0.04 0.89 1.12 3krwA1 ASP 223 H 0.07 0.80 0.34 -0.55 8.40 9.06 3krwA1 ASP 223 HA -0.04 0.14 0.75 -0.75 4.63 4.72 3krwA1 ASP 223 HB2 0.03 0.10 0.25 -0.04 2.71 3.05 3krwA1 ASP 223 HB3 0.04 -0.09 0.24 -0.04 2.70 2.85 3krwA1 LYS 224 H -0.08 0.60 0.31 -0.55 8.42 8.69 3krwA1 LYS 224 HA -0.15 0.06 0.30 -0.75 4.32 3.77 3krwA1 LYS 224 HB2 -0.08 0.09 0.04 -0.04 1.87 1.89 3krwA1 LYS 224 HB3 -0.07 0.00 -0.05 -0.04 1.79 1.63 3krwA1 LYS 224 HG2 -0.40 -0.01 -0.16 -0.04 1.46 0.85 3krwA1 LYS 224 HG3 -0.22 -0.05 -0.43 -0.04 1.46 0.72 3krwA1 LYS 224 HD2 -0.11 -0.03 -0.40 -0.04 1.69 1.10 3krwA1 LYS 224 HD3 -0.08 -0.00 -0.14 -0.04 1.68 1.41 3krwA1 LYS 224 HE2 -0.54 -0.06 -0.17 -0.04 2.99 2.19 3krwA1 LYS 224 HE3 -0.26 0.03 -0.34 -0.04 2.99 2.38 3krwA1 LYS 225 H -0.02 0.16 -0.02 -0.55 8.42 7.98 3krwA1 LYS 225 HA -0.00 0.12 0.57 -0.75 4.32 4.25 3krwA1 LYS 225 HB2 0.00 -0.03 0.09 -0.04 1.87 1.89 3krwA1 LYS 225 HB3 0.01 0.14 0.08 -0.04 1.79 1.97 3krwA1 LYS 225 HG2 -0.00 0.02 0.00 -0.04 1.46 1.44 3krwA1 LYS 225 HG3 -0.01 -0.07 0.07 -0.04 1.46 1.40 3krwA1 LYS 225 HD2 -0.00 -0.04 0.04 -0.04 1.69 1.64 3krwA1 LYS 225 HD3 0.00 0.23 0.09 -0.04 1.68 1.96 3krwA1 LYS 225 HE2 -0.00 -0.03 0.08 -0.04 2.99 2.99 3krwA1 LYS 225 HE3 -0.01 -0.04 0.05 -0.04 2.99 2.95 3krwA1 ARG 226 H 0.02 0.11 -0.25 -0.55 8.46 7.78 3krwA1 ARG 226 HA 0.06 0.11 0.57 -0.75 4.34 4.32 3krwA1 ARG 226 HB2 0.10 0.16 0.23 -0.04 1.90 2.35 3krwA1 ARG 226 HB3 0.20 0.02 0.07 -0.04 1.80 2.05 3krwA1 ARG 226 HG2 0.07 0.01 0.07 -0.04 1.67 1.78 3krwA1 ARG 226 HG3 0.05 -0.10 0.06 -0.04 1.67 1.63 3krwA1 ARG 226 HD2 0.07 0.01 0.04 -0.04 3.22 3.29 3krwA1 ARG 226 HD3 0.10 0.07 0.02 -0.04 3.22 3.37 3krwA1 ILE 227 H -0.05 0.33 -0.21 -0.55 8.25 7.78 3krwA1 ILE 227 HA -0.44 0.02 0.35 -0.75 4.18 3.36 3krwA1 ILE 227 HB -0.11 0.12 0.07 -0.04 1.89 1.92 3krwA1 ILE 227 HG12 -0.53 -0.04 -0.04 -0.04 1.49 0.84 3krwA1 ILE 227 HG13 -0.19 0.06 0.01 -0.04 1.21 1.04 3krwA1 ILE 227 HG23 -0.17 -0.00 -0.27 -0.04 0.93 0.45 3krwA1 ILE 227 HD13 -0.20 -0.04 -0.29 -0.04 0.88 0.31 3krwA1 LYS 228 H -0.03 0.40 -0.19 -0.55 8.42 8.04 3krwA1 LYS 228 HA -0.02 0.02 0.41 -0.75 4.32 3.97 3krwA1 LYS 228 HB2 0.01 0.05 0.09 -0.04 1.87 1.97 3krwA1 LYS 228 HB3 0.00 0.10 0.02 -0.04 1.79 1.87 3krwA1 LYS 228 HG2 0.00 0.03 -0.06 -0.04 1.46 1.40 3krwA1 LYS 228 HG3 -0.00 -0.05 0.06 -0.04 1.46 1.44 3krwA1 LYS 228 HD2 0.01 -0.06 0.03 -0.04 1.69 1.62 3krwA1 LYS 228 HD3 0.00 0.06 -0.05 -0.04 1.68 1.66 3krwA1 LYS 228 HE2 0.00 0.02 0.04 -0.04 2.99 3.01 3krwA1 LYS 228 HE3 -0.00 -0.03 0.04 -0.04 2.99 2.96 3krwA1 MET 229 H 0.01 0.24 -0.48 -0.55 8.47 7.70 3krwA1 MET 229 HA 0.02 0.07 0.48 -0.75 4.52 4.34 3krwA1 MET 229 HB2 0.03 0.12 0.13 -0.04 2.15 2.39 3krwA1 MET 229 HB3 0.05 0.10 0.06 -0.04 2.03 2.21 3krwA1 MET 229 HG2 0.04 -0.01 -0.01 -0.04 2.63 2.61 3krwA1 MET 229 HG3 0.03 -0.01 0.06 -0.04 2.56 2.59 3krwA1 MET 229 HE3 0.05 -0.00 -0.05 -0.04 2.10 2.06 3krwA1 LYS 230 H 0.03 0.23 -0.39 -0.55 8.42 7.75 3krwA1 LYS 230 HA 0.08 0.21 0.83 -0.75 4.32 4.69 3krwA1 LYS 230 HB2 0.29 -0.06 0.06 -0.04 1.87 2.12 3krwA1 LYS 230 HB3 0.26 -0.05 0.14 -0.04 1.79 2.10 3krwA1 LYS 230 HG2 0.17 0.09 -0.12 -0.04 1.46 1.55 3krwA1 LYS 230 HG3 0.34 -0.06 -0.05 -0.04 1.46 1.64 3krwA1 LYS 230 HD2 0.11 -0.05 0.00 -0.04 1.69 1.71 3krwA1 LYS 230 HD3 0.09 0.11 -0.09 -0.04 1.68 1.75 3krwA1 LYS 230 HE2 0.07 0.01 -0.06 -0.04 2.99 2.97 3krwA1 LYS 230 HE3 0.07 -0.01 -0.02 -0.04 2.99 2.99 3krwA1 GLN 231 H 0.00 0.25 -0.32 -0.55 8.47 7.86 3krwA1 GLN 231 HA -0.02 0.03 0.30 -0.75 4.36 3.93 3krwA1 GLN 231 HB2 0.02 0.17 -0.20 -0.04 2.15 2.10 3krwA1 GLN 231 HB3 0.01 -0.10 0.22 -0.04 2.02 2.10 3krwA1 GLN 231 HG2 -0.00 -0.02 0.05 -0.04 2.40 2.39 3krwA1 GLN 231 HG3 0.01 0.09 -0.12 -0.04 2.39 2.33 3krwA1 GLN 231 HE21 0.01 -0.01 0.00 -0.04 6.97 6.92 3krwA1 GLN 231 HE22 0.00 0.00 0.01 -0.04 7.69 7.67 3krwA1 GLY 232 H -0.13 0.27 -0.43 -0.55 8.43 7.59 3krwA1 GLY 232 HA2 -0.01 0.05 0.33 -0.51 4.01 3.87 3krwA1 GLY 232 HA3 -0.31 0.01 0.31 -0.51 4.01 3.51 3krwA1 GLU 233 H -0.03 0.69 0.27 -0.55 8.60 8.98 3krwA1 GLU 233 HA -0.03 0.12 0.38 -0.75 4.29 4.01 3krwA1 GLU 233 HB2 -0.05 0.01 0.13 -0.04 2.09 2.14 3krwA1 GLU 233 HB3 -0.10 0.04 -0.02 -0.04 1.99 1.86 3krwA1 GLU 233 HG2 -0.06 -0.00 -0.11 -0.04 2.34 2.12 3krwA1 GLU 233 HG3 -0.05 -0.08 -0.35 -0.04 2.34 1.82 3krwA1 THR 234 H -0.01 0.18 0.16 -0.55 8.28 8.07 3krwA1 THR 234 HA 0.01 0.18 0.62 -0.75 4.39 4.44 3krwA1 THR 234 HB 0.01 0.00 0.06 -0.04 4.32 4.35 3krwA1 THR 234 HG23 0.02 0.03 -0.03 -0.04 1.22 1.19 3krwA1 LEU 235 H 0.03 0.00 -0.29 -0.55 8.37 7.56 3krwA1 LEU 235 HA 0.07 0.20 0.39 -0.75 4.35 4.26 3krwA1 LEU 235 HB2 0.08 0.04 0.04 -0.04 1.64 1.75 3krwA1 LEU 235 HB3 0.07 -0.07 -0.02 -0.04 1.64 1.58 3krwA1 LEU 235 HG 0.28 -0.03 -0.19 -0.04 1.64 1.66 3krwA1 LEU 235 HD13 0.09 0.02 -0.03 -0.04 0.93 0.96 3krwA1 LEU 235 HD23 0.24 0.00 -0.04 -0.04 0.89 1.06 3krwA1 ALA 236 H 0.04 0.29 -0.36 -0.55 8.40 7.83 3krwA1 ALA 236 HA 0.18 0.05 0.53 -0.75 4.34 4.35 3krwA1 ALA 236 HB3 0.07 0.02 0.04 -0.04 1.41 1.50 3krwA1 LEU 237 H 0.14 0.34 -0.20 -0.55 8.37 8.10 3krwA1 LEU 237 HA 0.30 0.05 0.43 -0.75 4.35 4.37 3krwA1 LEU 237 HB2 0.12 0.03 0.09 -0.04 1.64 1.84 3krwA1 LEU 237 HB3 0.07 0.02 0.10 -0.04 1.64 1.78 3krwA1 LEU 237 HG 0.07 -0.01 -0.04 -0.04 1.64 1.62 3krwA1 LEU 237 HD13 0.20 -0.01 0.03 -0.04 0.93 1.10 3krwA1 LEU 237 HD23 -0.02 0.00 -0.00 -0.04 0.89 0.83 3krwA1 ASN 238 H 0.10 0.23 -0.61 -0.55 8.53 7.71 3krwA1 ASN 238 HA 0.06 0.03 0.53 -0.75 4.76 4.64 3krwA1 ASN 238 HB2 0.05 0.12 0.17 -0.04 2.88 3.18 3krwA1 ASN 238 HB3 0.07 0.10 0.20 -0.04 2.79 3.12 3krwA1 ASN 238 HD21 0.04 0.48 -0.04 -0.04 7.03 7.47 3krwA1 ASN 238 HD22 0.04 0.23 0.07 -0.04 7.74 8.04 3krwA1 GLU 239 H 0.10 0.33 -0.07 -0.55 8.60 8.41 3krwA1 GLU 239 HA 0.03 0.18 0.33 -0.75 4.29 4.08 3krwA1 GLU 239 HB2 0.04 0.02 0.14 -0.04 2.09 2.24 3krwA1 GLU 239 HB3 0.11 0.14 0.11 -0.04 1.99 2.31 3krwA1 GLU 239 HG2 -0.38 0.02 -0.30 -0.04 2.34 1.63 3krwA1 GLU 239 HG3 -0.13 -0.04 -0.22 -0.04 2.34 1.91 3krwA1 ARG 240 H 0.23 0.33 -0.33 -0.55 8.46 8.14 3krwA1 ARG 240 HA 0.27 -0.03 0.36 -0.75 4.34 4.18 3krwA1 ARG 240 HB2 0.30 0.00 0.08 -0.04 1.90 2.25 3krwA1 ARG 240 HB3 0.08 0.14 0.02 -0.04 1.80 2.00 3krwA1 ARG 240 HG2 -0.19 -0.10 0.04 -0.04 1.67 1.38 3krwA1 ARG 240 HG3 -0.99 -0.01 0.01 -0.04 1.67 0.64 3krwA1 ARG 240 HD2 -0.08 -0.11 -0.17 -0.04 3.22 2.83 3krwA1 ARG 240 HD3 -0.33 0.10 -0.02 -0.04 3.22 2.94 3krwA1 ILE 241 H 0.08 0.43 -0.23 -0.55 8.25 7.98 3krwA1 ILE 241 HA 0.03 0.03 0.45 -0.75 4.18 3.93 3krwA1 ILE 241 HB 0.04 0.14 0.14 -0.04 1.89 2.18 3krwA1 ILE 241 HG12 0.05 0.24 0.15 -0.04 1.49 1.90 3krwA1 ILE 241 HG13 0.03 -0.06 0.06 -0.04 1.21 1.20 3krwA1 ILE 241 HG23 0.02 -0.03 -0.00 -0.04 0.93 0.88 3krwA1 ILE 241 HD13 0.02 -0.02 -0.00 -0.04 0.88 0.84 3krwA1 MET 242 H 0.05 0.44 -0.20 -0.55 8.47 8.21 3krwA1 MET 242 HA 0.05 0.03 0.41 -0.75 4.52 4.26 3krwA1 MET 242 HB2 0.04 0.07 0.12 -0.04 2.15 2.34 3krwA1 MET 242 HB3 0.06 -0.09 -0.10 -0.04 2.03 1.87 3krwA1 MET 242 HG2 0.05 0.12 -0.22 -0.04 2.63 2.54 3krwA1 MET 242 HG3 0.06 0.08 -0.34 -0.04 2.56 2.31 3krwA1 MET 242 HE3 0.04 0.02 -0.24 -0.04 2.10 1.88 3krwA1 LEU 243 H 0.02 0.91 0.10 -0.55 8.37 8.85 3krwA1 LEU 243 HA 0.02 0.02 0.44 -0.75 4.35 4.07 3krwA1 LEU 243 HB2 0.02 0.13 0.11 -0.04 1.64 1.86 3krwA1 LEU 243 HB3 0.03 -0.07 -0.05 -0.04 1.64 1.51 3krwA1 LEU 243 HG -0.10 -0.02 0.01 -0.04 1.64 1.49 3krwA1 LEU 243 HD13 -0.39 -0.03 -0.11 -0.04 0.93 0.36 3krwA1 LEU 243 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 3krwA1 SER 244 H 0.04 0.49 -0.35 -0.55 8.46 8.09 3krwA1 SER 244 HA 0.03 -0.06 0.35 -0.75 4.49 4.04 3krwA1 SER 244 HB2 0.01 0.06 0.10 -0.04 3.95 4.08 3krwA1 SER 244 HB3 0.02 0.18 0.17 -0.04 3.93 4.26 3krwA1 LEU 245 H 0.03 0.46 -0.16 -0.55 8.37 8.16 3krwA1 LEU 245 HA 0.03 -0.02 0.36 -0.75 4.35 3.96 3krwA1 LEU 245 HB2 0.04 0.09 0.15 -0.04 1.64 1.88 3krwA1 LEU 245 HB3 0.04 0.03 0.06 -0.04 1.64 1.73 3krwA1 LEU 245 HG 0.02 0.07 0.11 -0.04 1.64 1.81 3krwA1 LEU 245 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 3krwA1 LEU 245 HD23 0.01 -0.01 0.06 -0.04 0.89 0.90 3krwA1 VAL 246 H 0.06 0.36 -0.36 -0.55 8.24 7.74 3krwA1 VAL 246 HA 0.12 0.17 0.63 -0.75 4.13 4.30 3krwA1 VAL 246 HB 0.06 0.02 -0.04 -0.04 2.12 2.12 3krwA1 VAL 246 HG13 0.15 -0.03 -0.02 -0.04 0.97 1.03 3krwA1 VAL 246 HG23 0.07 0.11 -0.05 -0.04 0.95 1.03 3krwA1 SER 247 H 0.06 0.36 -0.14 -0.55 8.46 8.20 3krwA1 SER 247 HA 0.04 0.04 0.43 -0.75 4.49 4.25 3krwA1 SER 247 HB2 0.03 0.09 0.15 -0.04 3.95 4.19 3krwA1 SER 247 HB3 0.03 0.04 0.21 -0.04 3.93 4.16 3krwA1 THR 248 H 0.08 0.21 -0.23 -0.55 8.28 7.79 3krwA1 THR 248 HA 0.05 -0.02 0.72 -0.75 4.39 4.39 3krwA1 THR 248 HB 0.04 -0.03 0.07 -0.04 4.32 4.36 3krwA1 THR 248 HG23 0.03 -0.02 0.05 -0.04 1.22 1.24 3krwA1 GLY 249 H 0.06 0.07 0.11 -0.55 8.43 8.12 3krwA1 GLY 249 HA2 0.08 0.00 0.30 -0.51 4.01 3.88 3krwA1 GLY 249 HA3 0.22 0.24 0.59 -0.51 4.01 4.56 3krwA1 ASP 250 H 0.05 0.15 -0.25 -0.55 8.40 7.79 3krwA1 ASP 250 HA -0.02 0.02 0.29 -0.75 4.63 4.17 3krwA1 ASP 250 HB2 0.00 -0.13 -0.10 -0.04 2.71 2.44 3krwA1 ASP 250 HB3 0.03 0.21 0.35 -0.04 2.70 3.25 3krwA1 CYS 251 H -0.11 0.14 0.01 -0.55 8.50 7.99 3krwA1 CYS 251 HA -0.08 0.26 0.83 -0.75 4.58 4.84 3krwA1 CYS 251 HB2 -0.67 0.06 -0.02 -0.04 2.97 2.29 3krwA1 CYS 251 HB3 -0.54 0.07 0.09 -0.04 2.97 2.56 3krwA1 PRO 252 HA -0.35 0.14 0.64 -0.51 4.44 4.36 3krwA1 PRO 252 HB2 -0.89 0.01 0.10 -0.04 2.28 1.47 3krwA1 PRO 252 HB3 -0.63 0.05 0.10 -0.04 2.02 1.49 3krwA1 PRO 252 HG2 -2.76 -0.03 0.04 -0.04 2.03 -0.77 3krwA1 PRO 252 HG3 -1.36 0.28 0.16 -0.04 2.03 1.07 3krwA1 PRO 252 HD2 -0.35 0.02 0.24 -0.04 3.68 3.55 3krwA1 PRO 252 HD3 -0.58 0.27 0.23 -0.04 3.65 3.53 3krwA1 PHE 253 H -0.25 0.04 -0.24 -0.55 8.34 7.34 3krwA1 PHE 253 HA -0.04 0.43 1.02 -0.75 4.62 5.27 3krwA1 PHE 253 HB2 -0.03 -0.08 0.08 -0.04 3.15 3.08 3krwA1 PHE 253 HB3 -0.02 0.02 0.21 -0.04 3.06 3.24 3krwA1 PHE 253 HD2 0.03 0.11 -0.04 -0.04 7.28 7.35 3krwA1 PHE 253 HE2 0.08 -0.03 0.00 -0.04 7.38 7.39 3krwA1 PHE 253 HZ -0.07 0.18 -0.14 -0.04 7.32 7.25 3krwA1 ILE 254 H -0.06 0.30 -0.07 -0.55 8.25 7.87 3krwA1 ILE 254 HA -0.02 0.13 0.85 -0.75 4.18 4.38 3krwA1 ILE 254 HB -0.07 0.04 -0.09 -0.04 1.89 1.73 3krwA1 ILE 254 HG12 -0.05 0.02 -0.16 -0.04 1.49 1.27 3krwA1 ILE 254 HG13 -0.07 -0.24 -0.39 -0.04 1.21 0.47 3krwA1 ILE 254 HG23 -0.05 0.01 -0.08 -0.04 0.93 0.77 3krwA1 ILE 254 HD13 -0.05 0.05 -0.04 -0.04 0.88 0.80 3krwA1 VAL 255 H -0.01 0.75 0.23 -0.55 8.24 8.66 3krwA1 VAL 255 HA 0.02 0.01 0.49 -0.75 4.13 3.90 3krwA1 VAL 255 HB 0.02 0.01 0.23 -0.04 2.12 2.34 3krwA1 VAL 255 HG13 0.05 -0.01 -0.13 -0.04 0.97 0.84 3krwA1 VAL 255 HG23 0.03 0.04 -0.19 -0.04 0.95 0.79 3krwA1 CYS 256 H 0.03 0.08 0.27 -0.55 8.50 8.33 3krwA1 CYS 256 HA 0.02 0.19 0.53 -0.75 4.58 4.57 3krwA1 CYS 256 HB2 0.03 -0.06 0.13 -0.04 2.97 3.02 3krwA1 CYS 256 HB3 0.03 0.11 0.08 -0.04 2.97 3.15 3krwA1 MET 257 H 0.04 0.21 0.20 -0.55 8.47 8.38 3krwA1 MET 257 HA 0.08 0.30 1.02 -0.75 4.52 5.17 3krwA1 MET 257 HB2 0.07 -0.03 0.01 -0.04 2.15 2.16 3krwA1 MET 257 HB3 0.05 0.01 -0.03 -0.04 2.03 2.02 3krwA1 MET 257 HG2 0.09 -0.12 -0.11 -0.04 2.63 2.46 3krwA1 MET 257 HG3 0.20 0.03 0.15 -0.04 2.56 2.90 3krwA1 MET 257 HE3 0.03 -0.00 -0.25 -0.04 2.10 1.84 3krwA1 SER 258 H 0.04 0.46 0.33 -0.55 8.46 8.74 3krwA1 SER 258 HA -0.11 0.14 0.91 -0.75 4.49 4.68 3krwA1 SER 258 HB2 -0.09 -0.01 0.02 -0.04 3.95 3.82 3krwA1 SER 258 HB3 -0.44 -0.05 -0.05 -0.04 3.93 3.35 3krwA1 TYR 259 H 0.15 0.19 0.36 -0.55 8.29 8.44 3krwA1 TYR 259 HA 0.06 0.32 1.01 -0.75 4.56 5.20 3krwA1 TYR 259 HB2 0.12 -0.11 -0.01 -0.04 3.06 3.02 3krwA1 TYR 259 HB3 0.09 0.09 0.10 -0.04 2.98 3.22 3krwA1 TYR 259 HD2 -0.06 0.01 -0.04 -0.04 7.15 7.02 3krwA1 TYR 259 HE2 0.14 0.02 -0.08 -0.04 6.85 6.89 3krwA1 ALA 260 H 0.18 0.68 0.42 -0.55 8.40 9.13 3krwA1 ALA 260 HA 0.05 0.16 0.71 -0.75 4.34 4.51 3krwA1 ALA 260 HB3 -0.31 0.02 0.11 -0.04 1.41 1.19 3krwA1 PHE 261 H 0.05 0.65 0.32 -0.55 8.34 8.81 3krwA1 PHE 261 HA 0.25 0.12 0.56 -0.75 4.62 4.80 3krwA1 PHE 261 HB2 0.14 0.08 0.15 -0.04 3.15 3.48 3krwA1 PHE 261 HB3 0.12 0.05 -0.14 -0.04 3.06 3.05 3krwA1 PHE 261 HD2 0.06 0.07 -0.34 -0.04 7.28 7.03 3krwA1 PHE 261 HE2 -0.07 -0.10 -0.40 -0.04 7.38 6.77 3krwA1 PHE 261 HZ -0.04 -0.00 -0.35 -0.04 7.32 6.88 3krwA1 HIS 262 H 0.41 0.31 0.21 -0.55 8.41 8.79 3krwA1 HIS 262 HA -0.32 0.12 0.92 -0.75 4.63 4.60 3krwA1 HIS 262 HB2 -0.35 0.13 0.10 -0.04 3.26 3.10 3krwA1 HIS 262 HB3 -0.41 -0.08 -0.14 -0.04 3.20 2.53 3krwA1 HIS 262 HD2 0.16 -0.11 0.14 -0.04 6.97 7.12 3krwA1 HIS 262 HE1 0.03 -0.02 -0.08 -0.04 7.75 7.64 3krwA1 THR 263 H -0.17 0.44 0.30 -0.55 8.28 8.31 3krwA1 THR 263 HA -0.14 0.24 0.86 -0.75 4.39 4.59 3krwA1 THR 263 HB -0.06 0.01 0.17 -0.04 4.32 4.40 3krwA1 THR 263 HG23 0.03 0.01 0.02 -0.04 1.22 1.24 3krwA1 PRO 264 HA -0.08 0.12 0.35 -0.51 4.44 4.32 3krwA1 PRO 264 HB2 -0.04 -0.01 0.04 -0.04 2.28 2.22 3krwA1 PRO 264 HB3 -0.04 0.05 0.10 -0.04 2.02 2.09 3krwA1 PRO 264 HG2 -0.05 0.04 0.10 -0.04 2.03 2.08 3krwA1 PRO 264 HG3 -0.06 0.09 0.10 -0.04 2.03 2.11 3krwA1 PRO 264 HD2 -0.06 0.05 0.23 -0.04 3.68 3.86 3krwA1 PRO 264 HD3 -0.10 0.20 0.22 -0.04 3.65 3.93 3krwA1 ASP 265 H -0.08 -0.01 -0.40 -0.55 8.40 7.36 3krwA1 ASP 265 HA -0.06 0.22 0.89 -0.75 4.63 4.92 3krwA1 ASP 265 HB2 -0.04 -0.07 0.18 -0.04 2.71 2.74 3krwA1 ASP 265 HB3 -0.03 0.07 -0.03 -0.04 2.70 2.67 3krwA1 LYS 266 H -0.13 0.36 0.00 -0.55 8.42 8.09 3krwA1 LYS 266 HA -0.15 0.08 0.91 -0.75 4.32 4.40 3krwA1 LYS 266 HB2 -0.12 -0.14 -0.01 -0.04 1.87 1.56 3krwA1 LYS 266 HB3 -0.14 0.22 -0.03 -0.04 1.79 1.80 3krwA1 LYS 266 HG2 -0.06 0.01 0.06 -0.04 1.46 1.43 3krwA1 LYS 266 HG3 -0.06 -0.10 -0.43 -0.04 1.46 0.83 3krwA1 LYS 266 HD2 -0.06 -0.04 -0.09 -0.04 1.69 1.47 3krwA1 LYS 266 HD3 -0.03 0.05 -0.10 -0.04 1.68 1.56 3krwA1 LYS 266 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.93 3krwA1 LYS 266 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.86 3krwA1 LEU 267 H -0.27 0.49 0.28 -0.55 8.37 8.32 3krwA1 LEU 267 HA -0.50 0.19 0.92 -0.75 4.35 4.21 3krwA1 LEU 267 HB2 -0.32 -0.07 0.09 -0.04 1.64 1.30 3krwA1 LEU 267 HB3 -0.67 0.02 0.09 -0.04 1.64 1.03 3krwA1 LEU 267 HG -0.75 -0.06 -0.07 -0.04 1.64 0.72 3krwA1 LEU 267 HD13 -0.69 -0.00 -0.09 -0.04 0.93 0.11 3krwA1 LEU 267 HD23 -1.64 0.03 -0.05 -0.04 0.89 -0.81 3krwA1 SER 268 H -0.31 0.34 0.24 -0.55 8.46 8.18 3krwA1 SER 268 HA -0.20 0.19 0.72 -0.75 4.49 4.45 3krwA1 SER 268 HB2 -0.62 0.00 -0.56 -0.04 3.95 2.74 3krwA1 SER 268 HB3 -1.46 -0.00 -0.16 -0.04 3.93 2.27 3krwA1 PHE 269 H 0.14 0.32 0.21 -0.55 8.34 8.46 3krwA1 PHE 269 HA 0.07 0.25 1.08 -0.75 4.62 5.27 3krwA1 PHE 269 HB2 0.05 -0.10 0.12 -0.04 3.15 3.18 3krwA1 PHE 269 HB3 0.05 0.11 -0.01 -0.04 3.06 3.16 3krwA1 PHE 269 HD2 0.04 0.12 0.03 -0.04 7.28 7.43 3krwA1 PHE 269 HE2 0.05 -0.02 -0.07 -0.04 7.38 7.30 3krwA1 PHE 269 HZ 0.25 0.06 -0.06 -0.04 7.32 7.52 3krwA1 ILE 270 H 0.20 0.47 0.21 -0.55 8.25 8.58 3krwA1 ILE 270 HA -0.01 0.24 0.92 -0.75 4.18 4.58 3krwA1 ILE 270 HB 0.19 -0.20 0.23 -0.04 1.89 2.07 3krwA1 ILE 270 HG12 0.16 -0.02 -0.21 -0.04 1.49 1.38 3krwA1 ILE 270 HG13 0.02 -0.00 -0.12 -0.04 1.21 1.06 3krwA1 ILE 270 HG23 -0.58 0.01 -0.16 -0.04 0.93 0.17 3krwA1 ILE 270 HD13 -0.70 0.02 -0.24 -0.04 0.88 -0.07 3krwA1 LEU 271 H 0.11 0.66 0.35 -0.55 8.37 8.95 3krwA1 LEU 271 HA 0.12 0.34 1.07 -0.75 4.35 5.13 3krwA1 LEU 271 HB2 0.10 0.03 -0.04 -0.04 1.64 1.69 3krwA1 LEU 271 HB3 0.08 0.05 -0.01 -0.04 1.64 1.72 3krwA1 LEU 271 HG 0.14 -0.07 -0.45 -0.04 1.64 1.22 3krwA1 LEU 271 HD13 0.02 -0.02 -0.14 -0.04 0.93 0.75 3krwA1 LEU 271 HD23 0.05 0.04 -0.25 -0.04 0.89 0.69 3krwA1 ASP 272 H 0.13 0.37 0.22 -0.55 8.40 8.57 3krwA1 ASP 272 HA 0.19 0.04 0.48 -0.75 4.63 4.59 3krwA1 ASP 272 HB2 0.07 -0.08 0.07 -0.04 2.71 2.73 3krwA1 ASP 272 HB3 0.06 0.10 -0.04 -0.04 2.70 2.78 3krwA1 LEU 273 H 0.07 0.19 0.18 -0.55 8.37 8.27 3krwA1 LEU 273 HA 0.09 0.14 0.75 -0.75 4.35 4.58 3krwA1 LEU 273 HB2 0.09 -0.02 -0.24 -0.04 1.64 1.43 3krwA1 LEU 273 HB3 0.04 0.01 -0.01 -0.04 1.64 1.63 3krwA1 LEU 273 HG 0.05 -0.05 -0.30 -0.04 1.64 1.31 3krwA1 LEU 273 HD13 0.09 0.03 -0.13 -0.04 0.93 0.89 3krwA1 LEU 273 HD23 0.07 -0.00 -0.12 -0.04 0.89 0.79 3krwA1 MET 274 H 0.06 0.29 0.04 -0.55 8.47 8.31 3krwA1 MET 274 HA 0.06 0.08 0.73 -0.75 4.52 4.63 3krwA1 MET 274 HB2 0.06 -0.03 0.00 -0.04 2.15 2.15 3krwA1 MET 274 HB3 0.07 0.09 -0.31 -0.04 2.03 1.84 3krwA1 MET 274 HG2 0.06 -0.02 -0.55 -0.04 2.63 2.08 3krwA1 MET 274 HG3 0.06 -0.01 -0.27 -0.04 2.56 2.30 3krwA1 MET 274 HE3 0.10 -0.00 -0.41 -0.04 2.10 1.74 3krwA1 ASN 275 H 0.04 0.08 0.13 -0.55 8.53 8.24 3krwA1 ASN 275 HA 0.03 0.17 0.71 -0.75 4.76 4.93 3krwA1 ASN 275 HB2 0.02 0.00 0.00 -0.04 2.88 2.87 3krwA1 ASN 275 HB3 0.02 0.05 0.12 -0.04 2.79 2.94 3krwA1 ASN 275 HD21 0.02 0.04 -0.13 -0.04 7.03 6.93 3krwA1 ASN 275 HD22 0.02 -0.07 0.01 -0.04 7.74 7.66 3krwA1 GLY 276 H 0.08 0.49 -0.04 -0.55 8.43 8.41 3krwA1 GLY 276 HA2 0.12 0.11 0.31 -0.51 4.01 4.03 3krwA1 GLY 276 HA3 0.13 0.07 0.09 -0.51 4.01 3.80 3krwA1 GLY 277 H 0.05 0.05 -0.24 -0.55 8.43 7.74 3krwA1 GLY 277 HA2 -0.06 0.00 0.33 -0.51 4.01 3.77 3krwA1 GLY 277 HA3 -0.12 0.13 0.55 -0.51 4.01 4.06 3krwA1 ASP 278 H -0.02 0.04 0.19 -0.55 8.40 8.07 3krwA1 ASP 278 HA 0.10 0.34 0.81 -0.75 4.63 5.13 3krwA1 ASP 278 HB2 0.08 -0.02 0.22 -0.04 2.71 2.95 3krwA1 ASP 278 HB3 0.05 0.08 0.04 -0.04 2.70 2.83 3krwA1 LEU 279 H 0.08 0.70 0.36 -0.55 8.37 8.97 3krwA1 LEU 279 HA 0.15 0.10 0.36 -0.75 4.35 4.21 3krwA1 LEU 279 HB2 -0.04 0.12 0.10 -0.04 1.64 1.78 3krwA1 LEU 279 HB3 -0.04 -0.07 0.09 -0.04 1.64 1.59 3krwA1 LEU 279 HG -0.26 -0.04 0.03 -0.04 1.64 1.33 3krwA1 LEU 279 HD13 -0.49 0.02 -0.05 -0.04 0.93 0.37 3krwA1 LEU 279 HD23 -0.56 -0.01 -0.05 -0.04 0.89 0.23 3krwA1 HIS 280 H 0.17 0.16 -0.40 -0.55 8.41 7.79 3krwA1 HIS 280 HA 0.07 0.19 0.63 -0.75 4.63 4.76 3krwA1 HIS 280 HB2 0.04 -0.17 -0.09 -0.04 3.26 3.00 3krwA1 HIS 280 HB3 0.05 0.01 -0.04 -0.04 3.20 3.17 3krwA1 HIS 280 HD2 0.09 0.02 -0.00 -0.04 6.97 7.03 3krwA1 HIS 280 HE1 0.05 0.03 -0.05 -0.04 7.75 7.74 3krwA1 TYR 281 H 0.15 0.16 -0.26 -0.55 8.29 7.79 3krwA1 TYR 281 HA -0.16 0.12 0.63 -0.75 4.56 4.40 3krwA1 TYR 281 HB2 -0.07 -0.05 0.10 -0.04 3.06 3.00 3krwA1 TYR 281 HB3 -0.20 0.13 0.18 -0.04 2.98 3.04 3krwA1 TYR 281 HD2 -0.56 0.03 -0.07 -0.04 7.15 6.50 3krwA1 TYR 281 HE2 -0.08 0.03 -0.05 -0.04 6.85 6.71 3krwA1 HIS 282 H 0.09 0.36 -0.05 -0.55 8.41 8.27 3krwA1 HIS 282 HA -0.13 0.08 0.45 -0.75 4.63 4.27 3krwA1 HIS 282 HB2 0.15 -0.01 0.03 -0.04 3.26 3.40 3krwA1 HIS 282 HB3 0.16 0.03 -0.05 -0.04 3.20 3.30 3krwA1 HIS 282 HD2 0.17 -0.02 -0.29 -0.04 6.97 6.78 3krwA1 HIS 282 HE1 0.25 -0.03 -0.02 -0.04 7.75 7.91 3krwA1 LEU 283 H 0.13 0.35 -0.30 -0.55 8.37 7.99 3krwA1 LEU 283 HA 0.21 0.21 0.47 -0.75 4.35 4.48 3krwA1 LEU 283 HB2 0.19 0.12 0.14 -0.04 1.64 2.05 3krwA1 LEU 283 HB3 0.01 -0.01 0.04 -0.04 1.64 1.64 3krwA1 LEU 283 HG 0.08 -0.01 -0.20 -0.04 1.64 1.47 3krwA1 LEU 283 HD13 0.26 0.05 -0.06 -0.04 0.93 1.15 3krwA1 LEU 283 HD23 0.15 -0.02 -0.12 -0.04 0.89 0.85 3krwA1 SER 284 H -0.18 0.19 -0.58 -0.55 8.46 7.34 3krwA1 SER 284 HA -0.11 0.03 0.44 -0.75 4.49 4.10 3krwA1 SER 284 HB2 -0.31 0.14 0.20 -0.04 3.95 3.93 3krwA1 SER 284 HB3 -0.22 -0.03 -0.03 -0.04 3.93 3.60 3krwA1 GLN 285 H -0.23 0.23 -0.19 -0.55 8.47 7.74 3krwA1 GLN 285 HA -0.13 0.09 0.60 -0.75 4.36 4.17 3krwA1 GLN 285 HB2 -0.09 0.03 0.06 -0.04 2.15 2.11 3krwA1 GLN 285 HB3 -0.08 -0.03 0.04 -0.04 2.02 1.91 3krwA1 GLN 285 HG2 -0.86 0.16 0.02 -0.04 2.40 1.68 3krwA1 GLN 285 HG3 -0.33 -0.04 -0.02 -0.04 2.39 1.96 3krwA1 GLN 285 HE21 -0.07 -0.03 -0.03 -0.04 6.97 6.79 3krwA1 GLN 285 HE22 -0.07 -0.00 -0.00 -0.04 7.69 7.58 3krwA1 HIS 286 H -0.01 0.65 0.01 -0.55 8.41 8.52 3krwA1 HIS 286 HA -0.16 0.05 0.72 -0.75 4.63 4.49 3krwA1 HIS 286 HB2 -0.17 -0.11 0.03 -0.04 3.26 2.96 3krwA1 HIS 286 HB3 -0.47 0.13 0.02 -0.04 3.20 2.83 3krwA1 HIS 286 HD2 -0.14 -0.03 -0.01 -0.04 6.97 6.75 3krwA1 HIS 286 HE1 -0.30 -0.13 0.05 -0.04 7.75 7.32 3krwA1 GLY 287 H -0.08 0.23 -0.26 -0.55 8.43 7.77 3krwA1 GLY 287 HA2 -0.06 0.02 0.31 -0.51 4.01 3.77 3krwA1 GLY 287 HA3 -0.12 0.01 0.64 -0.51 4.01 4.02 3krwA1 VAL 288 H -0.03 0.00 0.08 -0.55 8.24 7.74 3krwA1 VAL 288 HA 0.13 0.11 0.37 -0.75 4.13 3.98 3krwA1 VAL 288 HB 0.07 0.15 0.06 -0.04 2.12 2.36 3krwA1 VAL 288 HG13 0.02 -0.03 -0.19 -0.04 0.97 0.73 3krwA1 VAL 288 HG23 0.00 -0.04 -0.10 -0.04 0.95 0.77 3krwA1 PHE 289 H 0.38 0.51 0.31 -0.55 8.34 8.98 3krwA1 PHE 289 HA 0.16 0.17 0.80 -0.75 4.62 5.00 3krwA1 PHE 289 HB2 0.03 0.00 0.00 -0.04 3.15 3.15 3krwA1 PHE 289 HB3 0.04 -0.19 0.05 -0.04 3.06 2.92 3krwA1 PHE 289 HD2 -0.05 0.04 0.02 -0.04 7.28 7.24 3krwA1 PHE 289 HE2 -0.11 -0.03 -0.08 -0.04 7.38 7.12 3krwA1 PHE 289 HZ -0.11 -0.08 -0.21 -0.04 7.32 6.88 3krwA1 SER 290 H 0.18 0.09 0.13 -0.55 8.46 8.32 3krwA1 SER 290 HA 0.05 0.22 0.57 -0.75 4.49 4.57 3krwA1 SER 290 HB2 0.03 -0.12 0.21 -0.04 3.95 4.03 3krwA1 SER 290 HB3 0.05 0.16 0.13 -0.04 3.93 4.23 3krwA1 GLU 291 H 0.00 0.19 0.18 -0.55 8.60 8.42 3krwA1 GLU 291 HA 0.01 0.15 0.59 -0.75 4.29 4.30 3krwA1 GLU 291 HB2 0.01 -0.02 0.19 -0.04 2.09 2.23 3krwA1 GLU 291 HB3 0.14 0.04 0.01 -0.04 1.99 2.14 3krwA1 GLU 291 HG2 -0.21 0.03 0.07 -0.04 2.34 2.19 3krwA1 GLU 291 HG3 -0.13 0.07 0.09 -0.04 2.34 2.33 3krwA1 ALA 292 H 0.01 0.11 -0.01 -0.55 8.40 7.96 3krwA1 ALA 292 HA -0.07 0.09 0.30 -0.75 4.34 3.90 3krwA1 ALA 292 HB3 -0.04 0.03 0.07 -0.04 1.41 1.43 3krwA1 ASP 293 H 0.07 -0.02 -0.49 -0.55 8.40 7.41 3krwA1 ASP 293 HA 0.01 0.17 0.57 -0.75 4.63 4.62 3krwA1 ASP 293 HB2 0.24 -0.08 0.09 -0.04 2.71 2.91 3krwA1 ASP 293 HB3 0.29 0.08 -0.01 -0.04 2.70 3.02 3krwA1 MET 294 H 0.13 0.49 -0.12 -0.55 8.47 8.42 3krwA1 MET 294 HA 0.14 0.02 0.44 -0.75 4.52 4.36 3krwA1 MET 294 HB2 0.06 0.13 0.04 -0.04 2.15 2.34 3krwA1 MET 294 HB3 0.10 0.02 0.11 -0.04 2.03 2.22 3krwA1 MET 294 HG2 0.05 -0.08 0.06 -0.04 2.63 2.61 3krwA1 MET 294 HG3 -0.01 0.14 -0.00 -0.04 2.56 2.64 3krwA1 MET 294 HE3 -0.30 0.00 -0.07 -0.04 2.10 1.70 3krwA1 ARG 295 H 0.14 0.60 -0.22 -0.55 8.46 8.43 3krwA1 ARG 295 HA 0.28 -0.02 0.36 -0.75 4.34 4.21 3krwA1 ARG 295 HB2 -0.39 -0.01 0.03 -0.04 1.90 1.48 3krwA1 ARG 295 HB3 -0.10 0.20 0.04 -0.04 1.80 1.90 3krwA1 ARG 295 HG2 -0.14 0.02 -0.35 -0.04 1.67 1.16 3krwA1 ARG 295 HG3 -0.25 -0.05 -0.06 -0.04 1.67 1.26 3krwA1 ARG 295 HD2 -0.31 0.03 -0.02 -0.04 3.22 2.87 3krwA1 ARG 295 HD3 -0.34 -0.06 -0.04 -0.04 3.22 2.74 3krwA1 PHE 296 H 0.11 0.33 -0.32 -0.55 8.34 7.91 3krwA1 PHE 296 HA -0.14 -0.01 0.31 -0.75 4.62 4.02 3krwA1 PHE 296 HB2 -0.21 0.05 0.10 -0.04 3.15 3.04 3krwA1 PHE 296 HB3 -0.32 0.17 0.17 -0.04 3.06 3.04 3krwA1 PHE 296 HD2 -0.59 -0.03 -0.17 -0.04 7.28 6.45 3krwA1 PHE 296 HE2 -0.21 0.13 -0.17 -0.04 7.38 7.08 3krwA1 PHE 296 HZ -0.35 -0.02 -0.11 -0.04 7.32 6.80 3krwA1 TYR 297 H 0.17 0.34 -0.16 -0.55 8.29 8.09 3krwA1 TYR 297 HA -0.06 0.03 0.37 -0.75 4.56 4.15 3krwA1 TYR 297 HB2 -0.03 0.08 0.14 -0.04 3.06 3.22 3krwA1 TYR 297 HB3 -0.03 -0.07 -0.04 -0.04 2.98 2.81 3krwA1 TYR 297 HD2 -0.07 -0.00 -0.04 -0.04 7.15 7.00 3krwA1 TYR 297 HE2 -0.12 0.04 -0.07 -0.04 6.85 6.66 3krwA1 ALA 298 H 0.21 0.66 -0.05 -0.55 8.40 8.68 3krwA1 ALA 298 HA 0.16 -0.05 0.36 -0.75 4.34 4.05 3krwA1 ALA 298 HB3 0.43 0.02 0.05 -0.04 1.41 1.87 3krwA1 ALA 299 H 0.06 0.68 -0.21 -0.55 8.40 8.39 3krwA1 ALA 299 HA -0.05 -0.05 0.42 -0.75 4.34 3.91 3krwA1 ALA 299 HB3 -0.38 0.04 0.11 -0.04 1.41 1.15 3krwA1 GLU 300 H -0.42 0.53 0.02 -0.55 8.60 8.19 3krwA1 GLU 300 HA -1.04 -0.01 0.42 -0.75 4.29 2.91 3krwA1 GLU 300 HB2 -0.33 0.06 0.14 -0.04 2.09 1.92 3krwA1 GLU 300 HB3 -0.50 0.04 0.07 -0.04 1.99 1.55 3krwA1 GLU 300 HG2 -0.58 -0.06 0.06 -0.04 2.34 1.72 3krwA1 GLU 300 HG3 -1.02 0.20 0.11 -0.04 2.34 1.59 3krwA1 ILE 301 H -0.10 0.71 -0.16 -0.55 8.25 8.14 3krwA1 ILE 301 HA -0.06 0.02 0.43 -0.75 4.18 3.81 3krwA1 ILE 301 HB 0.05 0.10 0.07 -0.04 1.89 2.07 3krwA1 ILE 301 HG12 0.02 -0.08 -0.09 -0.04 1.49 1.29 3krwA1 ILE 301 HG13 0.03 0.11 -0.06 -0.04 1.21 1.25 3krwA1 ILE 301 HG23 0.02 -0.04 -0.15 -0.04 0.93 0.73 3krwA1 ILE 301 HD13 0.06 -0.04 -0.26 -0.04 0.88 0.61 3krwA1 ILE 302 H 0.02 0.73 -0.11 -0.55 8.25 8.33 3krwA1 ILE 302 HA 0.20 -0.05 0.45 -0.75 4.18 4.03 3krwA1 ILE 302 HB 0.10 0.21 0.26 -0.04 1.89 2.42 3krwA1 ILE 302 HG12 0.30 -0.10 0.01 -0.04 1.49 1.65 3krwA1 ILE 302 HG13 0.21 0.03 0.03 -0.04 1.21 1.44 3krwA1 ILE 302 HG23 -0.07 -0.04 -0.11 -0.04 0.93 0.67 3krwA1 ILE 302 HD13 0.01 -0.02 -0.16 -0.04 0.88 0.67 3krwA1 LEU 303 H 0.02 0.56 0.05 -0.55 8.37 8.46 3krwA1 LEU 303 HA 0.09 -0.06 0.39 -0.75 4.35 4.02 3krwA1 LEU 303 HB2 -0.15 0.12 0.13 -0.04 1.64 1.71 3krwA1 LEU 303 HB3 0.41 -0.01 0.03 -0.04 1.64 2.03 3krwA1 LEU 303 HG 0.22 0.14 0.08 -0.04 1.64 2.05 3krwA1 LEU 303 HD13 0.45 0.02 -0.01 -0.04 0.93 1.35 3krwA1 LEU 303 HD23 0.12 -0.03 0.03 -0.04 0.89 0.97 3krwA1 GLY 304 H -0.02 0.52 -0.22 -0.55 8.43 8.16 3krwA1 GLY 304 HA2 0.15 -0.06 0.34 -0.51 4.01 3.93 3krwA1 GLY 304 HA3 0.04 0.14 0.31 -0.51 4.01 3.98 3krwA1 LEU 305 H -0.05 0.66 -0.04 -0.55 8.37 8.40 3krwA1 LEU 305 HA -0.33 -0.04 0.46 -0.75 4.35 3.69 3krwA1 LEU 305 HB2 -0.11 0.16 0.24 -0.04 1.64 1.89 3krwA1 LEU 305 HB3 -0.67 -0.12 0.02 -0.04 1.64 0.84 3krwA1 LEU 305 HG -0.17 0.13 0.09 -0.04 1.64 1.65 3krwA1 LEU 305 HD13 -0.16 -0.02 -0.06 -0.04 0.93 0.65 3krwA1 LEU 305 HD23 -0.30 -0.04 0.03 -0.04 0.89 0.53 3krwA1 GLU 306 H 0.07 0.73 0.00 -0.55 8.60 8.86 3krwA1 GLU 306 HA 0.19 -0.12 0.46 -0.75 4.29 4.06 3krwA1 GLU 306 HB2 0.13 -0.07 0.12 -0.04 2.09 2.23 3krwA1 GLU 306 HB3 0.10 0.27 0.22 -0.04 1.99 2.53 3krwA1 GLU 306 HG2 0.04 0.05 -0.15 -0.04 2.34 2.24 3krwA1 GLU 306 HG3 0.07 -0.15 0.09 -0.04 2.34 2.30 3krwA1 HIS 307 H 0.14 0.60 -0.16 -0.55 8.41 8.45 3krwA1 HIS 307 HA 0.01 -0.02 0.40 -0.75 4.63 4.27 3krwA1 HIS 307 HB2 0.07 -0.01 0.11 -0.04 3.26 3.40 3krwA1 HIS 307 HB3 0.01 0.20 0.14 -0.04 3.20 3.51 3krwA1 HIS 307 HD2 0.06 -0.04 -0.01 -0.04 6.97 6.94 3krwA1 HIS 307 HE1 0.02 0.40 0.08 -0.04 7.75 8.21 3krwA1 MET 308 H -0.03 0.39 -0.13 -0.55 8.47 8.15 3krwA1 MET 308 HA 0.03 0.09 0.45 -0.75 4.52 4.34 3krwA1 MET 308 HB2 -0.24 0.04 0.15 -0.04 2.15 2.06 3krwA1 MET 308 HB3 0.01 -0.04 0.01 -0.04 2.03 1.96 3krwA1 MET 308 HG2 0.03 0.02 -0.03 -0.04 2.63 2.60 3krwA1 MET 308 HG3 -0.09 0.26 0.08 -0.04 2.56 2.76 3krwA1 MET 308 HE3 0.07 0.00 -0.14 -0.04 2.10 1.99 3krwA1 HIS 309 H -0.12 0.49 -0.04 -0.55 8.41 8.20 3krwA1 HIS 309 HA 0.16 0.02 0.50 -0.75 4.63 4.56 3krwA1 HIS 309 HB2 0.07 0.08 0.20 -0.04 3.26 3.56 3krwA1 HIS 309 HB3 0.09 -0.09 0.05 -0.04 3.20 3.21 3krwA1 HIS 309 HD2 0.05 0.23 -0.01 -0.04 6.97 7.19 3krwA1 HIS 309 HE1 -1.54 -0.03 -0.03 -0.04 7.75 6.10 3krwA1 ASN 310 H 0.01 0.70 0.06 -0.55 8.53 8.75 3krwA1 ASN 310 HA -0.19 -0.01 0.51 -0.75 4.76 4.31 3krwA1 ASN 310 HB2 -0.11 0.14 0.11 -0.04 2.88 2.98 3krwA1 ASN 310 HB3 -0.09 -0.03 0.06 -0.04 2.79 2.68 3krwA1 ASN 310 HD21 -0.02 -0.10 0.00 -0.04 7.03 6.87 3krwA1 ASN 310 HD22 -0.05 0.03 -0.00 -0.04 7.74 7.67 3krwA1 ARG 311 H -0.08 0.29 -0.48 -0.55 8.46 7.63 3krwA1 ARG 311 HA 0.10 0.11 0.78 -0.75 4.34 4.58 3krwA1 ARG 311 HB2 -0.04 0.10 0.12 -0.04 1.90 2.04 3krwA1 ARG 311 HB3 0.03 -0.02 0.18 -0.04 1.80 1.95 3krwA1 ARG 311 HG2 -0.03 -0.07 0.05 -0.04 1.67 1.58 3krwA1 ARG 311 HG3 -0.15 -0.09 -0.09 -0.04 1.67 1.30 3krwA1 ARG 311 HD2 -0.27 0.06 0.06 -0.04 3.22 3.03 3krwA1 ARG 311 HD3 -0.03 0.31 0.17 -0.04 3.22 3.64 3krwA1 PHE 312 H -0.29 0.45 -0.49 -0.55 8.34 7.46 3krwA1 PHE 312 HA -0.68 0.03 0.32 -0.75 4.62 3.53 3krwA1 PHE 312 HB2 -0.28 0.19 -0.10 -0.04 3.15 2.92 3krwA1 PHE 312 HB3 -0.76 -0.25 0.20 -0.04 3.06 2.22 3krwA1 PHE 312 HD2 -0.33 -0.03 -0.17 -0.04 7.28 6.71 3krwA1 PHE 312 HE2 -0.04 -0.00 0.03 -0.04 7.38 7.32 3krwA1 PHE 312 HZ -0.03 -0.04 0.02 -0.04 7.32 7.23 3krwA1 VAL 313 H 0.21 0.66 0.06 -0.55 8.24 8.61 3krwA1 VAL 313 HA 0.24 0.23 1.04 -0.75 4.13 4.89 3krwA1 VAL 313 HB 0.12 -0.02 0.01 -0.04 2.12 2.20 3krwA1 VAL 313 HG13 0.14 -0.04 -0.30 -0.04 0.97 0.73 3krwA1 VAL 313 HG23 0.08 0.04 -0.23 -0.04 0.95 0.80 3krwA1 VAL 314 H 0.38 0.74 0.23 -0.55 8.24 9.04 3krwA1 VAL 314 HA 0.24 0.05 0.84 -0.75 4.13 4.51 3krwA1 VAL 314 HB -0.04 -0.05 -0.17 -0.04 2.12 1.82 3krwA1 VAL 314 HG13 0.15 0.07 -0.10 -0.04 0.97 1.05 3krwA1 VAL 314 HG23 0.07 -0.01 -0.05 -0.04 0.95 0.91 3krwA1 TYR 315 H 0.19 0.06 0.10 -0.55 8.29 8.09 3krwA1 TYR 315 HA 0.02 0.12 0.24 -0.75 4.56 4.18 3krwA1 TYR 315 HB2 -0.05 0.11 0.00 -0.04 3.06 3.08 3krwA1 TYR 315 HB3 -0.05 -0.12 0.08 -0.04 2.98 2.85 3krwA1 TYR 315 HD2 -0.03 -0.00 -0.16 -0.04 7.15 6.92 3krwA1 TYR 315 HE2 -0.03 0.02 -0.37 -0.04 6.85 6.43 3krwA1 ARG 316 H 0.07 -0.00 -0.01 -0.55 8.46 7.97 3krwA1 ARG 316 HA -0.03 -0.03 0.22 -0.75 4.34 3.75 3krwA1 ARG 316 HB2 -0.06 0.34 -0.36 -0.04 1.90 1.78 3krwA1 ARG 316 HB3 -0.03 0.12 -0.06 -0.04 1.80 1.78 3krwA1 ARG 316 HG2 0.12 -0.11 -0.20 -0.04 1.67 1.44 3krwA1 ARG 316 HG3 0.09 -0.01 -0.81 -0.04 1.67 0.90 3krwA1 ARG 316 HD2 0.23 -0.00 -0.12 -0.04 3.22 3.28 3krwA1 ARG 316 HD3 0.25 -0.03 -0.17 -0.04 3.22 3.23 3krwA1 ASP 317 H -0.67 0.12 -0.69 -0.55 8.40 6.61 3krwA1 ASP 317 HA -0.15 0.15 0.65 -0.75 4.63 4.53 3krwA1 ASP 317 HB2 -0.25 0.08 -0.17 -0.04 2.71 2.32 3krwA1 ASP 317 HB3 -0.46 0.05 0.09 -0.04 2.70 2.34 3krwA1 LEU 318 H 0.01 0.18 -0.15 -0.55 8.37 7.86 3krwA1 LEU 318 HA 0.23 0.09 0.63 -0.75 4.35 4.55 3krwA1 LEU 318 HB2 0.23 -0.07 0.02 -0.04 1.64 1.77 3krwA1 LEU 318 HB3 0.10 0.03 0.04 -0.04 1.64 1.77 3krwA1 LEU 318 HG 0.05 0.00 -0.28 -0.04 1.64 1.37 3krwA1 LEU 318 HD13 0.05 0.00 -0.06 -0.04 0.93 0.88 3krwA1 LEU 318 HD23 0.07 0.01 -0.20 -0.04 0.89 0.73 3krwA1 LYS 319 H -0.07 0.33 0.22 -0.55 8.42 8.35 3krwA1 LYS 319 HA -0.55 0.20 0.32 -0.75 4.32 3.54 3krwA1 LYS 319 HB2 -0.57 -0.03 0.07 -0.04 1.87 1.30 3krwA1 LYS 319 HB3 -1.36 0.12 -0.00 -0.04 1.79 0.51 3krwA1 LYS 319 HG2 -0.23 0.11 -0.29 -0.04 1.46 1.01 3krwA1 LYS 319 HG3 -0.17 -0.19 -0.09 -0.04 1.46 0.97 3krwA1 LYS 319 HD2 -0.16 -0.01 -0.06 -0.04 1.69 1.41 3krwA1 LYS 319 HD3 -0.16 -0.01 -0.09 -0.04 1.68 1.38 3krwA1 LYS 319 HE2 -0.09 0.04 -0.07 -0.04 2.99 2.82 3krwA1 LYS 319 HE3 -0.09 -0.03 -0.08 -0.04 2.99 2.75 3krwA1 PRO 320 HA -0.02 0.14 0.33 -0.51 4.44 4.38 3krwA1 PRO 320 HB2 0.08 -0.00 -0.38 -0.04 2.28 1.94 3krwA1 PRO 320 HB3 0.01 0.13 -0.04 -0.04 2.02 2.07 3krwA1 PRO 320 HG2 0.14 -0.03 0.01 -0.04 2.03 2.11 3krwA1 PRO 320 HG3 0.15 0.17 -0.04 -0.04 2.03 2.26 3krwA1 PRO 320 HD2 -0.18 0.09 0.14 -0.04 3.68 3.68 3krwA1 PRO 320 HD3 -0.03 0.21 0.10 -0.04 3.65 3.90 3krwA1 ALA 321 H -0.04 0.17 -0.20 -0.55 8.40 7.79 3krwA1 ALA 321 HA 0.09 -0.07 0.48 -0.75 4.34 4.10 3krwA1 ALA 321 HB3 -0.10 0.03 0.03 -0.04 1.41 1.33 3krwA1 ASN 322 H -0.02 0.33 -0.38 -0.55 8.53 7.91 3krwA1 ASN 322 HA 0.04 0.14 0.76 -0.75 4.76 4.94 3krwA1 ASN 322 HB2 0.07 0.08 0.20 -0.04 2.88 3.19 3krwA1 ASN 322 HB3 0.17 -0.18 0.27 -0.04 2.79 3.01 3krwA1 ASN 322 HD21 -0.09 -0.09 0.07 -0.04 7.03 6.87 3krwA1 ASN 322 HD22 -0.03 0.66 0.26 -0.04 7.74 8.59 3krwA1 ILE 323 H 0.03 0.41 -0.26 -0.55 8.25 7.89 3krwA1 ILE 323 HA 0.04 0.33 1.04 -0.75 4.18 4.84 3krwA1 ILE 323 HB 0.01 -0.04 0.18 -0.04 1.89 1.99 3krwA1 ILE 323 HG12 0.01 0.06 -0.13 -0.04 1.49 1.40 3krwA1 ILE 323 HG13 0.02 -0.05 -0.21 -0.04 1.21 0.92 3krwA1 ILE 323 HG23 0.06 -0.00 -0.20 -0.04 0.93 0.75 3krwA1 ILE 323 HD13 0.01 -0.01 -0.14 -0.04 0.88 0.70 3krwA1 LEU 324 H 0.08 0.57 0.28 -0.55 8.37 8.75 3krwA1 LEU 324 HA 0.10 0.20 0.78 -0.75 4.35 4.67 3krwA1 LEU 324 HB2 0.07 0.04 -0.05 -0.04 1.64 1.66 3krwA1 LEU 324 HB3 0.08 0.02 -0.15 -0.04 1.64 1.55 3krwA1 LEU 324 HG 0.05 -0.08 -0.49 -0.04 1.64 1.08 3krwA1 LEU 324 HD13 0.04 0.00 -0.12 -0.04 0.93 0.81 3krwA1 LEU 324 HD23 0.04 0.02 -0.26 -0.04 0.89 0.65 3krwA1 LEU 325 H 0.14 0.48 0.11 -0.55 8.37 8.55 3krwA1 LEU 325 HA 0.17 0.38 0.85 -0.75 4.35 5.00 3krwA1 LEU 325 HB2 0.21 0.07 -0.06 -0.04 1.64 1.82 3krwA1 LEU 325 HB3 0.14 0.10 -0.06 -0.04 1.64 1.78 3krwA1 LEU 325 HG 0.25 -0.02 -0.30 -0.04 1.64 1.53 3krwA1 LEU 325 HD13 0.32 -0.03 -0.25 -0.04 0.93 0.92 3krwA1 LEU 325 HD23 0.11 0.03 -0.07 -0.04 0.89 0.92 3krwA1 ASP 326 H 0.15 0.57 0.21 -0.55 8.40 8.79 3krwA1 ASP 326 HA 0.07 -0.08 0.80 -0.75 4.63 4.66 3krwA1 ASP 326 HB2 0.07 -0.05 0.22 -0.04 2.71 2.92 3krwA1 ASP 326 HB3 0.09 0.13 0.11 -0.04 2.70 3.00 3krwA1 GLU 327 H 0.00 0.14 0.15 -0.55 8.60 8.35 3krwA1 GLU 327 HA 0.00 0.18 0.21 -0.75 4.29 3.93 3krwA1 GLU 327 HB2 -0.07 0.10 0.07 -0.04 2.09 2.14 3krwA1 GLU 327 HB3 -0.04 -0.06 0.07 -0.04 1.99 1.92 3krwA1 GLU 327 HG2 -0.14 -0.06 0.05 -0.04 2.34 2.16 3krwA1 GLU 327 HG3 -0.42 0.06 -0.19 -0.04 2.34 1.75 3krwA1 HIS 328 H 0.09 -0.07 -0.30 -0.55 8.41 7.59 3krwA1 HIS 328 HA 0.04 0.20 0.76 -0.75 4.63 4.87 3krwA1 HIS 328 HB2 0.21 -0.10 0.07 -0.04 3.26 3.41 3krwA1 HIS 328 HB3 0.19 0.09 0.03 -0.04 3.20 3.46 3krwA1 HIS 328 HD2 0.03 -0.01 0.02 -0.04 6.97 6.97 3krwA1 HIS 328 HE1 0.02 -0.01 -0.00 -0.04 7.75 7.71 3krwA1 GLY 329 H 0.14 0.11 -0.12 -0.55 8.43 8.01 3krwA1 GLY 329 HA2 0.02 0.12 0.37 -0.51 4.01 4.00 3krwA1 GLY 329 HA3 -0.09 0.23 0.87 -0.51 4.01 4.51 3krwA1 HIS 330 H 0.26 -0.06 0.02 -0.55 8.41 8.09 3krwA1 HIS 330 HA 0.34 0.10 0.44 -0.75 4.63 4.76 3krwA1 HIS 330 HB2 0.14 -0.10 0.07 -0.04 3.26 3.34 3krwA1 HIS 330 HB3 0.20 0.08 0.10 -0.04 3.20 3.53 3krwA1 HIS 330 HD2 0.13 -0.17 -0.05 -0.04 6.97 6.84 3krwA1 HIS 330 HE1 0.18 0.07 -0.26 -0.04 7.75 7.69 3krwA1 VAL 331 H 0.29 0.13 0.20 -0.55 8.24 8.31 3krwA1 VAL 331 HA 0.20 0.44 1.05 -0.75 4.13 5.07 3krwA1 VAL 331 HB 0.18 -0.09 -0.01 -0.04 2.12 2.15 3krwA1 VAL 331 HG13 0.42 0.02 -0.23 -0.04 0.97 1.14 3krwA1 VAL 331 HG23 0.14 -0.02 -0.05 -0.04 0.95 0.98 3krwA1 ARG 332 H 0.12 0.30 0.25 -0.55 8.46 8.58 3krwA1 ARG 332 HA 0.12 0.22 0.55 -0.75 4.34 4.48 3krwA1 ARG 332 HB2 0.07 -0.08 -0.18 -0.04 1.90 1.67 3krwA1 ARG 332 HB3 0.04 -0.00 -0.42 -0.04 1.80 1.38 3krwA1 ARG 332 HG2 0.07 0.01 -0.13 -0.04 1.67 1.58 3krwA1 ARG 332 HG3 0.11 0.02 -0.56 -0.04 1.67 1.19 3krwA1 ARG 332 HD2 0.05 -0.10 -0.30 -0.04 3.22 2.83 3krwA1 ARG 332 HD3 0.01 0.05 -0.45 -0.04 3.22 2.78 3krwA1 ILE 333 H -0.01 0.62 0.27 -0.55 8.25 8.58 3krwA1 ILE 333 HA -0.05 0.08 0.68 -0.75 4.18 4.13 3krwA1 ILE 333 HB -0.22 0.03 0.15 -0.04 1.89 1.81 3krwA1 ILE 333 HG12 -0.17 -0.06 0.02 -0.04 1.49 1.23 3krwA1 ILE 333 HG13 -0.09 0.06 0.12 -0.04 1.21 1.26 3krwA1 ILE 333 HG23 -0.73 -0.02 -0.13 -0.04 0.93 0.01 3krwA1 ILE 333 HD13 -0.26 0.02 -0.04 -0.04 0.88 0.56 3krwA1 SER 334 H 0.04 0.25 0.26 -0.55 8.46 8.47 3krwA1 SER 334 HA 0.02 0.19 1.16 -0.75 4.49 5.10 3krwA1 SER 334 HB2 0.04 0.05 -0.15 -0.04 3.95 3.85 3krwA1 SER 334 HB3 0.05 -0.05 0.16 -0.04 3.93 4.04 3krwA1 ASP 335 H 0.13 0.13 0.20 -0.55 8.40 8.32 3krwA1 ASP 335 HA 0.03 0.04 0.22 -0.75 4.63 4.16 3krwA1 ASP 335 HB2 0.03 0.04 0.18 -0.04 2.71 2.92 3krwA1 ASP 335 HB3 0.01 0.01 0.21 -0.04 2.70 2.89 3krwA1 LEU 336 H 0.01 0.19 0.22 -0.55 8.37 8.25 3krwA1 LEU 336 HA 0.17 0.14 0.50 -0.75 4.35 4.41 3krwA1 LEU 336 HB2 0.01 0.03 0.09 -0.04 1.64 1.73 3krwA1 LEU 336 HB3 0.06 -0.02 0.08 -0.04 1.64 1.72 3krwA1 LEU 336 HG 0.18 0.05 -0.33 -0.04 1.64 1.50 3krwA1 LEU 336 HD13 0.02 0.02 -0.06 -0.04 0.93 0.88 3krwA1 LEU 336 HD23 0.20 -0.01 -0.15 -0.04 0.89 0.89 3krwA1 GLY 337 H -0.02 0.05 -0.25 -0.55 8.43 7.68 3krwA1 GLY 337 HA2 0.02 0.08 0.52 -0.51 4.01 4.12 3krwA1 GLY 337 HA3 0.01 -0.02 0.29 -0.51 4.01 3.77 3krwA1 LEU 338 H -0.08 0.07 -0.11 -0.55 8.37 7.70 3krwA1 LEU 338 HA -0.02 0.12 0.45 -0.75 4.35 4.14 3krwA1 LEU 338 HB2 -0.18 0.03 -0.06 -0.04 1.64 1.38 3krwA1 LEU 338 HB3 -0.09 0.02 -0.03 -0.04 1.64 1.51 3krwA1 LEU 338 HG -0.08 -0.07 -0.04 -0.04 1.64 1.41 3krwA1 LEU 338 HD13 -0.08 -0.02 -0.07 -0.04 0.93 0.72 3krwA1 LEU 338 HD23 -0.01 -0.00 -0.14 -0.04 0.89 0.69 3krwA1 ALA 339 H -0.01 -0.04 -0.67 -0.55 8.40 7.12 3krwA1 ALA 339 HA 0.04 0.22 0.48 -0.75 4.34 4.32 3krwA1 ALA 339 HB3 0.13 -0.02 -0.04 -0.04 1.41 1.44 3krwA1 CYS 340 H 0.13 0.30 0.16 -0.55 8.50 8.55 3krwA1 CYS 340 HA 0.07 0.05 0.80 -0.75 4.58 4.75 3krwA1 CYS 340 HB2 0.05 0.12 -0.22 -0.04 2.97 2.88 3krwA1 CYS 340 HB3 0.10 -0.01 -0.08 -0.04 2.97 2.94 3krwA1 ASP 341 H 0.07 0.13 0.19 -0.55 8.40 8.24 3krwA1 ASP 341 HA 0.07 0.30 0.84 -0.75 4.63 5.09 3krwA1 ASP 341 HB2 0.03 0.03 0.15 -0.04 2.71 2.88 3krwA1 ASP 341 HB3 0.02 -0.03 0.18 -0.04 2.70 2.83 3krwA1 PHE 342 H -0.16 0.52 0.31 -0.55 8.34 8.45 3krwA1 PHE 342 HA 0.01 0.42 0.89 -0.75 4.62 5.19 3krwA1 PHE 342 HB2 0.01 0.00 0.19 -0.04 3.15 3.31 3krwA1 PHE 342 HB3 0.01 0.02 -0.07 -0.04 3.06 2.98 3krwA1 PHE 342 HD2 0.10 0.03 -0.16 -0.04 7.28 7.21 3krwA1 PHE 342 HE2 0.09 0.05 -0.24 -0.04 7.38 7.23 3krwA1 PHE 342 HZ -0.09 0.10 0.03 -0.04 7.32 7.33 3krwA1 SER 343 H -0.16 0.10 0.10 -0.55 8.46 7.95 3krwA1 SER 343 HA -0.14 0.10 0.37 -0.75 4.49 4.06 3krwA1 SER 343 HB2 -0.51 0.03 0.04 -0.04 3.95 3.47 3krwA1 SER 343 HB3 -0.55 0.06 0.14 -0.04 3.93 3.54 3krwA1 LYS 344 H -0.08 0.04 0.01 -0.55 8.42 7.84 3krwA1 LYS 344 HA -0.06 0.10 0.36 -0.75 4.32 3.96 3krwA1 LYS 344 HB2 -0.03 0.02 0.01 -0.04 1.87 1.82 3krwA1 LYS 344 HB3 -0.04 0.01 0.06 -0.04 1.79 1.78 3krwA1 LYS 344 HG2 -0.11 -0.01 -0.01 -0.04 1.46 1.29 3krwA1 LYS 344 HG3 -0.08 -0.02 0.07 -0.04 1.46 1.39 3krwA1 LYS 344 HD2 -0.04 0.01 0.01 -0.04 1.69 1.62 3krwA1 LYS 344 HD3 -0.05 0.01 0.01 -0.04 1.68 1.61 3krwA1 LYS 344 HE2 -0.10 -0.00 0.01 -0.04 2.99 2.86 3krwA1 LYS 344 HE3 -0.06 0.01 0.02 -0.04 2.99 2.92 3krwA1 LYS 345 H 0.01 0.12 -0.25 -0.55 8.42 7.75 3krwA1 LYS 345 HA 0.02 0.09 0.29 -0.75 4.32 3.97 3krwA1 LYS 345 HB2 0.01 0.10 0.00 -0.04 1.87 1.93 3krwA1 LYS 345 HB3 0.01 -0.07 -0.09 -0.04 1.79 1.60 3krwA1 LYS 345 HG2 0.03 0.11 -0.35 -0.04 1.46 1.21 3krwA1 LYS 345 HG3 0.01 -0.05 0.06 -0.04 1.46 1.44 3krwA1 LYS 345 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 3krwA1 LYS 345 HD3 0.02 -0.05 -0.07 -0.04 1.68 1.53 3krwA1 LYS 345 HE2 0.04 0.02 -0.06 -0.04 2.99 2.95 3krwA1 LYS 345 HE3 -0.00 0.03 -0.00 -0.04 2.99 2.97 3krwA1 LYS 346 H 0.03 0.09 0.09 -0.55 8.42 8.08 3krwA1 LYS 346 HA 0.05 0.15 0.69 -0.75 4.32 4.46 3krwA1 LYS 346 HB2 -0.00 -0.08 0.15 -0.04 1.87 1.90 3krwA1 LYS 346 HB3 -0.06 0.16 0.11 -0.04 1.79 1.95 3krwA1 LYS 346 HG2 0.15 0.14 0.01 -0.04 1.46 1.72 3krwA1 LYS 346 HG3 0.07 -0.04 0.03 -0.04 1.46 1.48 3krwA1 LYS 346 HD2 0.03 -0.04 -0.05 -0.04 1.69 1.59 3krwA1 LYS 346 HD3 0.00 -0.04 -0.18 -0.04 1.68 1.42 3krwA1 LYS 346 HE2 0.18 0.07 -0.02 -0.04 2.99 3.17 3krwA1 LYS 346 HE3 0.09 0.01 -0.02 -0.04 2.99 3.03 3krwA1 PRO 347 HA -0.03 0.06 0.43 -0.51 4.44 4.39 3krwA1 PRO 347 HB2 -0.25 -0.09 0.08 -0.04 2.28 1.97 3krwA1 PRO 347 HB3 -0.10 0.06 0.12 -0.04 2.02 2.05 3krwA1 PRO 347 HG2 -0.96 0.01 -0.03 -0.04 2.03 1.01 3krwA1 PRO 347 HG3 -0.17 0.02 -0.00 -0.04 2.03 1.83 3krwA1 PRO 347 HD2 -0.19 0.26 0.37 -0.04 3.68 4.08 3krwA1 PRO 347 HD3 0.00 0.25 0.33 -0.04 3.65 4.20 3krwA1 HIS 348 H -0.25 -0.06 0.20 -0.55 8.41 7.75 3krwA1 HIS 348 HA 0.09 0.27 0.70 -0.75 4.63 4.93 3krwA1 HIS 348 HB2 0.04 0.10 -0.19 -0.04 3.26 3.18 3krwA1 HIS 348 HB3 -0.03 -0.01 -0.41 -0.04 3.20 2.72 3krwA1 HIS 348 HD2 0.02 0.15 -0.03 -0.04 6.97 7.07 3krwA1 HIS 348 HE1 -0.00 -0.04 -0.04 -0.04 7.75 7.62 3krwA1 ALA 349 H -0.10 -0.12 0.15 -0.55 8.40 7.78 3krwA1 ALA 349 HA -0.11 0.19 0.46 -0.75 4.34 4.12 3krwA1 ALA 349 HB3 -0.10 -0.04 0.09 -0.04 1.41 1.31 3krwA1 SER 350 H -0.02 0.04 0.06 -0.55 8.46 8.00 3krwA1 SER 350 HA -0.05 0.37 0.61 -0.75 4.49 4.65 3krwA1 SER 350 HB2 -0.00 0.19 0.05 -0.04 3.95 4.14 3krwA1 SER 350 HB3 -0.01 -0.13 0.16 -0.04 3.93 3.91 3krwA1 VAL 351 H -0.01 0.28 -0.40 -0.55 8.24 7.57 3krwA1 VAL 351 HA -0.05 0.05 0.50 -0.75 4.13 3.88 3krwA1 VAL 351 HB 0.02 0.04 -0.02 -0.04 2.12 2.12 3krwA1 VAL 351 HG13 -0.03 0.03 -0.08 -0.04 0.97 0.85 3krwA1 VAL 351 HG23 0.00 -0.02 -0.11 -0.04 0.95 0.78 3krwA1 GLY 352 H -0.08 0.12 0.16 -0.55 8.43 8.07 3krwA1 GLY 352 HA2 -0.09 -0.00 0.29 -0.51 4.01 3.69 3krwA1 GLY 352 HA3 -0.09 0.26 0.72 -0.51 4.01 4.40 3krwA1 THR 353 H -0.01 0.16 0.08 -0.55 8.28 7.97 3krwA1 THR 353 HA -0.01 0.19 0.83 -0.75 4.39 4.65 3krwA1 THR 353 HB 0.22 -0.02 -0.02 -0.04 4.32 4.46 3krwA1 THR 353 HG23 0.14 -0.02 -0.01 -0.04 1.22 1.30 3krwA1 HIS 354 H 0.17 0.15 0.08 -0.55 8.41 8.26 3krwA1 HIS 354 HA 0.01 0.16 -0.11 -0.75 4.63 3.94 3krwA1 HIS 354 HB2 -0.00 -0.04 0.06 -0.04 3.26 3.23 3krwA1 HIS 354 HB3 -0.02 0.05 0.01 -0.04 3.20 3.19 3krwA1 HIS 354 HD2 -0.02 -0.03 0.05 -0.04 6.97 6.93 3krwA1 HIS 354 HE1 -0.00 0.05 -0.06 -0.04 7.75 7.69 3krwA1 GLY 355 H 0.09 0.02 -0.33 -0.55 8.43 7.66 3krwA1 GLY 355 HA2 -0.09 0.14 0.53 -0.51 4.01 4.09 3krwA1 GLY 355 HA3 -0.52 -0.04 0.25 -0.51 4.01 3.19 3krwA1 TYR 356 H 0.15 0.45 -0.19 -0.55 8.29 8.16 3krwA1 TYR 356 HA 0.18 0.20 0.71 -0.75 4.56 4.90 3krwA1 TYR 356 HB2 0.05 -0.04 0.03 -0.04 3.06 3.06 3krwA1 TYR 356 HB3 0.10 0.07 0.16 -0.04 2.98 3.26 3krwA1 TYR 356 HD2 0.07 0.03 -0.18 -0.04 7.15 7.03 3krwA1 TYR 356 HE2 0.07 0.01 -0.10 -0.04 6.85 6.79 3krwA1 MET 357 H 0.07 0.22 -0.25 -0.55 8.47 7.96 3krwA1 MET 357 HA -0.01 0.10 0.77 -0.75 4.52 4.62 3krwA1 MET 357 HB2 -0.08 -0.02 -0.10 -0.04 2.15 1.91 3krwA1 MET 357 HB3 -0.15 0.07 -0.20 -0.04 2.03 1.71 3krwA1 MET 357 HG2 -0.10 0.16 -0.14 -0.04 2.63 2.50 3krwA1 MET 357 HG3 -0.07 -0.02 -0.40 -0.04 2.56 2.02 3krwA1 MET 357 HE3 -0.47 -0.03 -0.35 -0.04 2.10 1.20 3krwA1 ALA 358 H -0.13 0.09 0.09 -0.55 8.40 7.91 3krwA1 ALA 358 HA -1.46 0.20 0.41 -0.75 4.34 2.74 3krwA1 ALA 358 HB3 -0.25 0.02 0.11 -0.04 1.41 1.25 3krwA1 PRO 359 HA -0.31 0.09 0.28 -0.51 4.44 3.99 3krwA1 PRO 359 HB2 -0.20 0.01 -0.02 -0.04 2.28 2.04 3krwA1 PRO 359 HB3 -0.21 0.06 0.02 -0.04 2.02 1.84 3krwA1 PRO 359 HG2 -0.25 0.09 0.09 -0.04 2.03 1.93 3krwA1 PRO 359 HG3 -0.46 0.18 0.01 -0.04 2.03 1.72 3krwA1 PRO 359 HD2 -0.59 0.10 0.15 -0.04 3.68 3.30 3krwA1 PRO 359 HD3 -2.16 0.16 0.18 -0.04 3.65 1.78 3krwA1 GLU 360 H -0.25 0.10 -0.25 -0.55 8.60 7.66 3krwA1 GLU 360 HA -0.08 0.08 0.47 -0.75 4.29 4.00 3krwA1 GLU 360 HB2 0.01 0.14 -0.03 -0.04 2.09 2.16 3krwA1 GLU 360 HB3 -0.06 -0.04 0.03 -0.04 1.99 1.88 3krwA1 GLU 360 HG2 -0.27 0.07 -0.33 -0.04 2.34 1.77 3krwA1 GLU 360 HG3 0.04 -0.00 -0.10 -0.04 2.34 2.23 3krwA1 VAL 361 H -0.35 0.14 -0.40 -0.55 8.24 7.08 3krwA1 VAL 361 HA -0.45 0.22 0.49 -0.75 4.13 3.64 3krwA1 VAL 361 HB -0.33 0.10 -0.01 -0.04 2.12 1.84 3krwA1 VAL 361 HG13 -0.20 0.06 -0.11 -0.04 0.97 0.68 3krwA1 VAL 361 HG23 -1.02 -0.06 -0.04 -0.04 0.95 -0.21 3krwA1 LEU 362 H -0.19 0.18 -0.24 -0.55 8.37 7.58 3krwA1 LEU 362 HA -0.07 0.01 0.30 -0.75 4.35 3.84 3krwA1 LEU 362 HB2 -0.12 0.08 0.02 -0.04 1.64 1.59 3krwA1 LEU 362 HB3 -0.05 -0.09 -0.06 -0.04 1.64 1.40 3krwA1 LEU 362 HG -0.18 0.12 -0.17 -0.04 1.64 1.37 3krwA1 LEU 362 HD13 -0.13 -0.02 -0.04 -0.04 0.93 0.70 3krwA1 LEU 362 HD23 -0.07 -0.03 -0.15 -0.04 0.89 0.60 3krwA1 GLN 363 H -0.08 0.27 -0.21 -0.55 8.47 7.91 3krwA1 GLN 363 HA -0.02 -0.07 0.35 -0.75 4.36 3.87 3krwA1 GLN 363 HB2 -0.03 0.09 0.08 -0.04 2.15 2.25 3krwA1 GLN 363 HB3 -0.01 -0.13 -0.06 -0.04 2.02 1.79 3krwA1 GLN 363 HG2 -0.06 0.12 0.04 -0.04 2.40 2.45 3krwA1 GLN 363 HG3 -0.04 -0.04 -0.01 -0.04 2.39 2.25 3krwA1 GLN 363 HE21 -0.02 -0.02 0.02 -0.04 6.97 6.91 3krwA1 GLN 363 HE22 -0.01 -0.04 0.03 -0.04 7.69 7.62 3krwA1 LYS 364 H 0.00 0.00 0.14 -0.55 8.42 8.01 3krwA1 LYS 364 HA 0.04 0.10 0.25 -0.75 4.32 3.95 3krwA1 LYS 364 HB2 0.01 -0.01 0.16 -0.04 1.87 1.99 3krwA1 LYS 364 HB3 0.01 -0.13 0.18 -0.04 1.79 1.82 3krwA1 LYS 364 HG2 0.03 0.05 -0.18 -0.04 1.46 1.32 3krwA1 LYS 364 HG3 0.03 0.01 -0.02 -0.04 1.46 1.45 3krwA1 LYS 364 HD2 0.01 -0.01 0.02 -0.04 1.69 1.66 3krwA1 LYS 364 HD3 0.01 -0.03 0.02 -0.04 1.68 1.63 3krwA1 LYS 364 HE2 0.01 0.00 -0.03 -0.04 2.99 2.94 3krwA1 LYS 364 HE3 0.02 0.01 -0.03 -0.04 2.99 2.96 3krwA1 GLY 365 H 0.03 -0.02 -0.02 -0.55 8.43 7.88 3krwA1 GLY 365 HA2 0.11 0.28 0.74 -0.51 4.01 4.62 3krwA1 GLY 365 HA3 -0.00 -0.10 0.31 -0.51 4.01 3.71 3krwA1 VAL 366 H 0.07 0.38 -0.32 -0.55 8.24 7.83 3krwA1 VAL 366 HA 0.04 -0.04 0.65 -0.75 4.13 4.03 3krwA1 VAL 366 HB 0.05 0.32 0.10 -0.04 2.12 2.56 3krwA1 VAL 366 HG13 0.05 0.01 -0.04 -0.04 0.97 0.94 3krwA1 VAL 366 HG23 0.01 -0.07 -0.08 -0.04 0.95 0.77 3krwA1 ALA 367 H 0.05 -0.01 0.19 -0.55 8.40 8.08 3krwA1 ALA 367 HA 0.06 0.37 0.72 -0.75 4.34 4.75 3krwA1 ALA 367 HB3 -0.00 -0.03 0.05 -0.04 1.41 1.38 3krwA1 TYR 368 H -0.29 0.56 0.22 -0.55 8.29 8.23 3krwA1 TYR 368 HA -0.04 0.01 0.53 -0.75 4.56 4.31 3krwA1 TYR 368 HB2 -0.07 -0.25 0.03 -0.04 3.06 2.73 3krwA1 TYR 368 HB3 -0.04 0.15 -0.32 -0.04 2.98 2.74 3krwA1 TYR 368 HD2 -0.05 0.15 -0.29 -0.04 7.15 6.93 3krwA1 TYR 368 HE2 -0.03 0.07 -0.17 -0.04 6.85 6.68 3krwA1 ASP 369 H 0.03 -0.02 0.06 -0.55 8.40 7.92 3krwA1 ASP 369 HA -0.47 0.28 0.71 -0.75 4.63 4.39 3krwA1 ASP 369 HB2 -0.92 -0.02 0.19 -0.04 2.71 1.91 3krwA1 ASP 369 HB3 -0.23 0.19 -0.06 -0.04 2.70 2.56 3krwA1 SER 370 H -0.65 0.26 0.13 -0.55 8.46 7.66 3krwA1 SER 370 HA -0.50 0.05 0.49 -0.75 4.49 3.78 3krwA1 SER 370 HB2 -1.70 0.01 0.11 -0.04 3.95 2.32 3krwA1 SER 370 HB3 -0.62 0.08 0.12 -0.04 3.93 3.47 3krwA1 SER 371 H -0.08 0.04 -0.30 -0.55 8.46 7.57 3krwA1 SER 371 HA 0.28 0.13 0.35 -0.75 4.49 4.50 3krwA1 SER 371 HB2 0.08 0.09 -0.01 -0.04 3.95 4.07 3krwA1 SER 371 HB3 0.07 0.08 0.07 -0.04 3.93 4.11 3krwA1 ALA 372 H -0.02 0.30 -0.32 -0.55 8.40 7.82 3krwA1 ALA 372 HA -0.05 0.04 0.36 -0.75 4.34 3.94 3krwA1 ALA 372 HB3 -0.14 0.03 0.05 -0.04 1.41 1.31 3krwA1 ASP 373 H -0.14 0.25 -0.08 -0.55 8.40 7.89 3krwA1 ASP 373 HA -0.01 -0.02 0.33 -0.75 4.63 4.17 3krwA1 ASP 373 HB2 -0.28 0.17 0.16 -0.04 2.71 2.72 3krwA1 ASP 373 HB3 -0.31 0.04 0.06 -0.04 2.70 2.45 3krwA1 TRP 374 H -0.09 0.37 -0.38 -0.55 7.97 7.32 3krwA1 TRP 374 HA 0.11 0.01 0.56 -0.75 4.62 4.54 3krwA1 TRP 374 HB2 0.08 0.19 0.12 -0.04 3.23 3.58 3krwA1 TRP 374 HB3 0.08 0.03 0.06 -0.04 3.23 3.36 3krwA1 TRP 374 HD1 -0.02 -0.02 -0.17 -0.04 7.22 6.96 3krwA1 TRP 374 HE1 -0.12 0.02 -0.08 -0.04 10.20 9.98 3krwA1 TRP 374 HE3 0.09 -0.01 -0.00 -0.04 7.59 7.63 3krwA1 TRP 374 HZ2 0.19 -0.07 -0.08 -0.04 7.44 7.44 3krwA1 TRP 374 HZ3 0.05 0.01 -0.02 -0.04 7.13 7.13 3krwA1 TRP 374 HH2 0.05 0.00 -0.01 -0.04 7.19 7.19 3krwA1 PHE 375 H 0.37 0.34 -0.00 -0.55 8.34 8.49 3krwA1 PHE 375 HA 0.16 0.27 0.46 -0.75 4.62 4.75 3krwA1 PHE 375 HB2 0.08 0.09 0.15 -0.04 3.15 3.43 3krwA1 PHE 375 HB3 0.05 -0.01 0.13 -0.04 3.06 3.19 3krwA1 PHE 375 HD2 0.07 0.08 -0.38 -0.04 7.28 7.00 3krwA1 PHE 375 HE2 0.04 0.10 -0.21 -0.04 7.38 7.28 3krwA1 PHE 375 HZ -0.09 0.06 -0.01 -0.04 7.32 7.23 3krwA1 SER 376 H 0.25 0.38 -0.16 -0.55 8.46 8.39 3krwA1 SER 376 HA 0.28 0.07 0.39 -0.75 4.49 4.47 3krwA1 SER 376 HB2 0.12 0.06 0.09 -0.04 3.95 4.18 3krwA1 SER 376 HB3 0.16 0.02 0.10 -0.04 3.93 4.16 3krwA1 LEU 377 H 0.19 0.37 -0.38 -0.55 8.37 8.01 3krwA1 LEU 377 HA 0.15 -0.05 0.34 -0.75 4.35 4.03 3krwA1 LEU 377 HB2 0.24 0.07 0.15 -0.04 1.64 2.06 3krwA1 LEU 377 HB3 0.32 0.22 0.17 -0.04 1.64 2.32 3krwA1 LEU 377 HG 0.22 -0.04 -0.16 -0.04 1.64 1.62 3krwA1 LEU 377 HD13 0.17 -0.02 -0.03 -0.04 0.93 1.01 3krwA1 LEU 377 HD23 0.45 0.00 -0.03 -0.04 0.89 1.27 3krwA1 GLY 378 H 0.11 0.51 -0.17 -0.55 8.43 8.33 3krwA1 GLY 378 HA2 0.06 -0.04 0.42 -0.51 4.01 3.93 3krwA1 GLY 378 HA3 -0.04 0.11 0.26 -0.51 4.01 3.83 3krwA1 CYS 379 H -0.02 0.56 -0.13 -0.55 8.50 8.35 3krwA1 CYS 379 HA -0.02 -0.01 0.38 -0.75 4.58 4.17 3krwA1 CYS 379 HB2 0.28 0.11 0.12 -0.04 2.97 3.44 3krwA1 CYS 379 HB3 0.07 -0.02 0.05 -0.04 2.97 3.03 3krwA1 MET 380 H 0.21 0.63 -0.22 -0.55 8.47 8.54 3krwA1 MET 380 HA 0.33 -0.03 0.43 -0.75 4.52 4.49 3krwA1 MET 380 HB2 0.14 0.17 -0.05 -0.04 2.15 2.37 3krwA1 MET 380 HB3 0.11 0.05 0.02 -0.04 2.03 2.17 3krwA1 MET 380 HG2 0.06 -0.02 -0.15 -0.04 2.63 2.48 3krwA1 MET 380 HG3 -0.03 -0.15 -0.13 -0.04 2.56 2.21 3krwA1 MET 380 HE3 0.01 0.01 -0.20 -0.04 2.10 1.88 3krwA1 LEU 381 H 0.13 0.80 0.04 -0.55 8.37 8.79 3krwA1 LEU 381 HA 0.06 -0.05 0.33 -0.75 4.35 3.93 3krwA1 LEU 381 HB2 0.09 0.14 0.16 -0.04 1.64 1.99 3krwA1 LEU 381 HB3 0.02 -0.08 -0.02 -0.04 1.64 1.52 3krwA1 LEU 381 HG 0.14 0.20 0.03 -0.04 1.64 1.96 3krwA1 LEU 381 HD13 0.17 -0.03 -0.07 -0.04 0.93 0.96 3krwA1 LEU 381 HD23 0.11 -0.04 -0.03 -0.04 0.89 0.89 3krwA1 PHE 382 H 0.21 0.74 -0.23 -0.55 8.34 8.51 3krwA1 PHE 382 HA 0.03 -0.04 0.41 -0.75 4.62 4.26 3krwA1 PHE 382 HB2 -0.03 0.04 0.08 -0.04 3.15 3.20 3krwA1 PHE 382 HB3 -0.03 0.16 0.14 -0.04 3.06 3.28 3krwA1 PHE 382 HD2 -0.05 0.12 -0.12 -0.04 7.28 7.19 3krwA1 PHE 382 HE2 -0.29 0.05 -0.14 -0.04 7.38 6.96 3krwA1 PHE 382 HZ -0.13 0.04 -0.02 -0.04 7.32 7.17 3krwA1 LYS 383 H 0.25 0.45 -0.22 -0.55 8.42 8.34 3krwA1 LYS 383 HA 0.10 0.03 0.36 -0.75 4.32 4.06 3krwA1 LYS 383 HB2 0.26 0.03 -0.21 -0.04 1.87 1.91 3krwA1 LYS 383 HB3 0.24 0.11 0.09 -0.04 1.79 2.18 3krwA1 LYS 383 HG2 0.19 0.02 -0.31 -0.04 1.46 1.32 3krwA1 LYS 383 HG3 0.18 -0.07 -0.33 -0.04 1.46 1.19 3krwA1 LYS 383 HD2 0.30 -0.08 -0.13 -0.04 1.69 1.73 3krwA1 LYS 383 HD3 0.37 -0.06 -0.09 -0.04 1.68 1.86 3krwA1 LYS 383 HE2 0.30 -0.00 -0.10 -0.04 2.99 3.14 3krwA1 LYS 383 HE3 0.23 0.19 -0.22 -0.04 2.99 3.15 3krwA1 LEU 384 H 0.07 0.52 -0.16 -0.55 8.37 8.25 3krwA1 LEU 384 HA 0.12 0.05 0.51 -0.75 4.35 4.27 3krwA1 LEU 384 HB2 -0.03 0.16 0.10 -0.04 1.64 1.83 3krwA1 LEU 384 HB3 -0.14 -0.05 0.05 -0.04 1.64 1.45 3krwA1 LEU 384 HG -0.02 0.08 -0.05 -0.04 1.64 1.61 3krwA1 LEU 384 HD13 -0.17 -0.02 -0.07 -0.04 0.93 0.62 3krwA1 LEU 384 HD23 -0.25 -0.02 -0.04 -0.04 0.89 0.54 3krwA1 LEU 385 H -0.05 0.36 -0.36 -0.55 8.37 7.77 3krwA1 LEU 385 HA 0.02 0.17 0.67 -0.75 4.35 4.45 3krwA1 LEU 385 HB2 -0.20 0.14 0.15 -0.04 1.64 1.68 3krwA1 LEU 385 HB3 -0.17 -0.09 0.04 -0.04 1.64 1.37 3krwA1 LEU 385 HG -0.09 0.13 -0.01 -0.04 1.64 1.63 3krwA1 LEU 385 HD13 -0.43 -0.05 -0.06 -0.04 0.93 0.35 3krwA1 LEU 385 HD23 -0.06 -0.02 -0.16 -0.04 0.89 0.61 3krwA1 ARG 386 H -0.18 0.28 0.07 -0.55 8.46 8.07 3krwA1 ARG 386 HA -0.08 0.16 0.89 -0.75 4.34 4.55 3krwA1 ARG 386 HB2 -0.79 0.12 0.04 -0.04 1.90 1.23 3krwA1 ARG 386 HB3 -0.32 -0.03 0.13 -0.04 1.80 1.54 3krwA1 ARG 386 HG2 -0.07 0.05 -0.44 -0.04 1.67 1.17 3krwA1 ARG 386 HG3 -0.50 -0.03 -0.05 -0.04 1.67 1.06 3krwA1 ARG 386 HD2 -0.07 0.03 0.08 -0.04 3.22 3.23 3krwA1 ARG 386 HD3 -0.07 -0.08 0.01 -0.04 3.22 3.04 3krwA1 GLY 387 H -0.02 0.46 0.08 -0.55 8.43 8.40 3krwA1 GLY 387 HA2 0.08 0.06 0.31 -0.51 4.01 3.95 3krwA1 GLY 387 HA3 0.07 0.04 0.33 -0.51 4.01 3.95 3krwA1 HIS 388 H -0.11 0.23 -0.13 -0.55 8.41 7.87 3krwA1 HIS 388 HA 0.14 -0.00 0.42 -0.75 4.63 4.44 3krwA1 HIS 388 HB2 0.09 -0.09 0.10 -0.04 3.26 3.32 3krwA1 HIS 388 HB3 0.09 0.12 -0.05 -0.04 3.20 3.33 3krwA1 HIS 388 HD2 0.07 0.05 -0.13 -0.04 6.97 6.92 3krwA1 HIS 388 HE1 0.16 -0.02 -0.05 -0.04 7.75 7.79 3krwA1 SER 389 H 0.17 0.04 0.13 -0.55 8.46 8.25 3krwA1 SER 389 HA 0.04 0.24 0.59 -0.75 4.49 4.61 3krwA1 SER 389 HB2 -0.29 -0.05 0.12 -0.04 3.95 3.69 3krwA1 SER 389 HB3 -0.03 -0.11 0.11 -0.04 3.93 3.87 3krwA1 PRO 390 HA -0.54 0.15 0.39 -0.51 4.44 3.93 3krwA1 PRO 390 HB2 -1.18 0.04 -0.07 -0.04 2.28 1.04 3krwA1 PRO 390 HB3 -2.01 0.03 0.06 -0.04 2.02 0.06 3krwA1 PRO 390 HG2 -1.01 0.06 0.04 -0.04 2.03 1.08 3krwA1 PRO 390 HG3 -0.77 0.03 0.01 -0.04 2.03 1.27 3krwA1 PRO 390 HD2 -0.20 0.10 0.29 -0.04 3.68 3.83 3krwA1 PRO 390 HD3 -0.37 0.19 0.25 -0.04 3.65 3.68 3krwA1 PHE 391 H -0.15 0.08 -0.32 -0.55 8.34 7.40 3krwA1 PHE 391 HA -0.04 0.16 0.61 -0.75 4.62 4.60 3krwA1 PHE 391 HB2 -0.04 0.03 0.02 -0.04 3.15 3.12 3krwA1 PHE 391 HB3 -0.01 0.01 0.14 -0.04 3.06 3.16 3krwA1 PHE 391 HD2 -0.02 -0.01 -0.17 -0.04 7.28 7.04 3krwA1 PHE 391 HE2 -0.02 0.14 -0.08 -0.04 7.38 7.38 3krwA1 PHE 391 HZ 0.12 0.08 -0.00 -0.04 7.32 7.47 3krwA1 ARG 392 H 0.06 0.35 -0.42 -0.55 8.46 7.90 3krwA1 ARG 392 HA 0.03 0.05 0.76 -0.75 4.34 4.43 3krwA1 ARG 392 HB2 0.03 -0.06 0.02 -0.04 1.90 1.85 3krwA1 ARG 392 HB3 0.11 0.10 0.16 -0.04 1.80 2.13 3krwA1 ARG 392 HG2 0.06 -0.03 -0.03 -0.04 1.67 1.63 3krwA1 ARG 392 HG3 -0.03 -0.06 -0.31 -0.04 1.67 1.23 3krwA1 ARG 392 HD2 0.01 -0.07 -0.06 -0.04 3.22 3.06 3krwA1 ARG 392 HD3 0.02 -0.09 -0.04 -0.04 3.22 3.08 3krwA1 GLN 393 H -0.01 0.20 0.11 -0.55 8.47 8.23 3krwA1 GLN 393 HA -0.13 0.21 0.83 -0.75 4.36 4.52 3krwA1 GLN 393 HB2 -0.02 -0.01 -0.07 -0.04 2.15 2.00 3krwA1 GLN 393 HB3 0.00 -0.03 -0.01 -0.04 2.02 1.95 3krwA1 GLN 393 HG2 -0.01 0.06 -0.11 -0.04 2.40 2.30 3krwA1 GLN 393 HG3 -0.01 -0.01 -0.85 -0.04 2.39 1.48 3krwA1 GLN 393 HE21 -0.00 -0.05 -0.04 -0.04 6.97 6.84 3krwA1 GLN 393 HE22 -0.04 0.32 -0.03 -0.04 7.69 7.90 3krwA1 HIS 394 H 0.12 0.22 0.12 -0.55 8.41 8.32 3krwA1 HIS 394 HA -0.05 0.07 0.29 -0.75 4.63 4.19 3krwA1 HIS 394 HB2 -0.03 0.06 -0.15 -0.04 3.26 3.10 3krwA1 HIS 394 HB3 -0.02 0.02 0.21 -0.04 3.20 3.37 3krwA1 HIS 394 HD2 -0.04 -0.02 0.04 -0.04 6.97 6.91 3krwA1 HIS 394 HE1 -0.01 0.00 -0.00 -0.04 7.75 7.70 3krwA1 LYS 395 H -0.06 0.07 -0.36 -0.55 8.42 7.52 3krwA1 LYS 395 HA -0.02 0.02 0.11 -0.75 4.32 3.68 3krwA1 LYS 395 HB2 -0.02 -0.05 -0.14 -0.04 1.87 1.61 3krwA1 LYS 395 HB3 -0.00 0.07 0.11 -0.04 1.79 1.93 3krwA1 LYS 395 HG2 0.02 -0.01 0.02 -0.04 1.46 1.44 3krwA1 LYS 395 HG3 0.02 0.01 0.04 -0.04 1.46 1.50 3krwA1 LYS 395 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.61 3krwA1 LYS 395 HD3 0.02 0.01 -0.01 -0.04 1.68 1.67 3krwA1 LYS 395 HE2 0.06 -0.02 0.01 -0.04 2.99 3.00 3krwA1 LYS 395 HE3 0.07 -0.04 -0.00 -0.04 2.99 2.97 3krwA1 THR 396 H 0.01 0.30 -0.37 -0.55 8.28 7.67 3krwA1 THR 396 HA 0.02 0.07 0.20 -0.75 4.39 3.92 3krwA1 THR 396 HB 0.01 0.16 0.11 -0.04 4.32 4.57 3krwA1 THR 396 HG23 0.00 -0.04 0.06 -0.04 1.22 1.20 3krwA1 LYS 397 H -0.01 0.15 0.04 -0.55 8.42 8.05 3krwA1 LYS 397 HA -0.02 0.15 0.70 -0.75 4.32 4.40 3krwA1 LYS 397 HB2 -0.01 0.01 0.15 -0.04 1.87 1.98 3krwA1 LYS 397 HB3 -0.02 -0.04 0.20 -0.04 1.79 1.89 3krwA1 LYS 397 HG2 0.01 -0.06 0.02 -0.04 1.46 1.39 3krwA1 LYS 397 HG3 0.01 0.25 -0.38 -0.04 1.46 1.30 3krwA1 LYS 397 HD2 0.01 -0.00 -0.00 -0.04 1.69 1.65 3krwA1 LYS 397 HD3 0.01 -0.06 0.02 -0.04 1.68 1.60 3krwA1 LYS 397 HE2 0.02 -0.06 -0.01 -0.04 2.99 2.90 3krwA1 LYS 397 HE3 0.02 0.17 -0.02 -0.04 2.99 3.11 3krwA1 ASP 398 H -0.04 0.26 -0.23 -0.55 8.40 7.85 3krwA1 ASP 398 HA -0.09 0.18 0.83 -0.75 4.63 4.80 3krwA1 ASP 398 HB2 -0.02 0.07 -0.08 -0.04 2.71 2.64 3krwA1 ASP 398 HB3 -0.03 -0.03 0.17 -0.04 2.70 2.77 3krwA1 LYS 399 H -0.25 0.27 0.07 -0.55 8.42 7.95 3krwA1 LYS 399 HA -0.26 0.08 0.25 -0.75 4.32 3.64 3krwA1 LYS 399 HB2 -1.29 0.08 0.03 -0.04 1.87 0.65 3krwA1 LYS 399 HB3 -0.58 0.03 0.09 -0.04 1.79 1.29 3krwA1 LYS 399 HG2 -0.46 0.01 0.10 -0.04 1.46 1.06 3krwA1 LYS 399 HG3 -0.95 -0.07 0.04 -0.04 1.46 0.44 3krwA1 LYS 399 HD2 -0.40 0.03 0.00 -0.04 1.69 1.28 3krwA1 LYS 399 HD3 -0.43 0.05 -0.04 -0.04 1.68 1.22 3krwA1 LYS 399 HE2 -0.41 -0.04 0.02 -0.04 2.99 2.52 3krwA1 LYS 399 HE3 -0.19 0.00 0.02 -0.04 2.99 2.78 3krwA1 HIS 400 H -0.29 0.08 -0.17 -0.55 8.41 7.48 3krwA1 HIS 400 HA -0.05 0.15 0.37 -0.75 4.63 4.35 3krwA1 HIS 400 HB2 -0.04 -0.03 0.04 -0.04 3.26 3.19 3krwA1 HIS 400 HB3 -0.03 0.07 0.02 -0.04 3.20 3.22 3krwA1 HIS 400 HD2 -0.02 0.06 -0.06 -0.04 6.97 6.91 3krwA1 HIS 400 HE1 -0.02 0.03 0.01 -0.04 7.75 7.72 3krwA1 GLU 401 H 0.01 0.09 -0.24 -0.55 8.60 7.91 3krwA1 GLU 401 HA 0.02 0.10 0.57 -0.75 4.29 4.23 3krwA1 GLU 401 HB2 0.01 -0.06 0.10 -0.04 2.09 2.09 3krwA1 GLU 401 HB3 -0.00 0.07 0.09 -0.04 1.99 2.11 3krwA1 GLU 401 HG2 0.00 0.03 -0.04 -0.04 2.34 2.30 3krwA1 GLU 401 HG3 0.00 0.00 0.03 -0.04 2.34 2.34 3krwA1 ILE 402 H -0.02 0.41 -0.07 -0.55 8.25 8.02 3krwA1 ILE 402 HA 0.05 0.21 0.52 -0.75 4.18 4.20 3krwA1 ILE 402 HB -0.01 0.03 0.05 -0.04 1.89 1.92 3krwA1 ILE 402 HG12 0.03 0.11 0.00 -0.04 1.49 1.59 3krwA1 ILE 402 HG13 -0.00 -0.06 -0.01 -0.04 1.21 1.10 3krwA1 ILE 402 HG23 0.06 0.01 -0.27 -0.04 0.93 0.69 3krwA1 ILE 402 HD13 -0.01 -0.01 -0.21 -0.04 0.88 0.61 3krwA1 ASP 403 H 0.02 0.39 -0.18 -0.55 8.40 8.09 3krwA1 ASP 403 HA -0.04 0.12 0.56 -0.75 4.63 4.51 3krwA1 ASP 403 HB2 0.06 0.04 0.10 -0.04 2.71 2.87 3krwA1 ASP 403 HB3 0.02 -0.01 0.01 -0.04 2.70 2.68 3krwA1 ARG 404 H 0.00 0.26 -0.38 -0.55 8.46 7.79 3krwA1 ARG 404 HA -0.03 0.05 0.47 -0.75 4.34 4.07 3krwA1 ARG 404 HB2 0.01 0.18 0.20 -0.04 1.90 2.24 3krwA1 ARG 404 HB3 0.01 0.08 0.08 -0.04 1.80 1.92 3krwA1 ARG 404 HG2 -0.00 -0.02 -0.00 -0.04 1.67 1.60 3krwA1 ARG 404 HG3 -0.01 -0.01 0.06 -0.04 1.67 1.66 3krwA1 ARG 404 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 3krwA1 ARG 404 HD3 -0.01 0.01 -0.00 -0.04 3.22 3.18 3krwA1 MET 405 H 0.01 0.34 -0.20 -0.55 8.47 8.07 3krwA1 MET 405 HA 0.08 -0.01 0.53 -0.75 4.52 4.37 3krwA1 MET 405 HB2 0.35 0.06 0.05 -0.04 2.15 2.58 3krwA1 MET 405 HB3 0.26 -0.03 0.08 -0.04 2.03 2.30 3krwA1 MET 405 HG2 0.06 0.21 0.27 -0.04 2.63 3.13 3krwA1 MET 405 HG3 0.13 0.35 0.19 -0.04 2.56 3.19 3krwA1 MET 405 HE3 0.01 -0.04 -0.11 -0.04 2.10 1.92 3krwA1 THR 406 H -0.26 0.28 -0.26 -0.55 8.28 7.49 3krwA1 THR 406 HA -1.57 0.05 0.35 -0.75 4.39 2.46 3krwA1 THR 406 HB -0.33 0.09 0.07 -0.04 4.32 4.11 3krwA1 THR 406 HG23 -0.53 0.03 -0.05 -0.04 1.22 0.63 3krwA1 LEU 407 H -0.15 0.25 -0.26 -0.55 8.37 7.67 3krwA1 LEU 407 HA -0.11 0.05 0.42 -0.75 4.35 3.97 3krwA1 LEU 407 HB2 -0.06 0.04 0.07 -0.04 1.64 1.64 3krwA1 LEU 407 HB3 -0.05 -0.05 0.02 -0.04 1.64 1.51 3krwA1 LEU 407 HG -0.13 0.04 0.01 -0.04 1.64 1.52 3krwA1 LEU 407 HD13 -0.06 -0.01 -0.05 -0.04 0.93 0.77 3krwA1 LEU 407 HD23 -0.10 0.01 0.01 -0.04 0.89 0.77 3krwA1 THR 408 H -0.02 0.18 -0.36 -0.55 8.28 7.53 3krwA1 THR 408 HA 0.01 0.14 0.87 -0.75 4.39 4.65 3krwA1 THR 408 HB 0.01 0.11 0.14 -0.04 4.32 4.54 3krwA1 THR 408 HG23 0.01 -0.04 -0.10 -0.04 1.22 1.05 3krwA1 MET 409 H 0.09 0.43 0.20 -0.55 8.47 8.64 3krwA1 MET 409 HA 0.06 -0.06 0.35 -0.75 4.52 4.11 3krwA1 MET 409 HB2 0.11 -0.12 0.18 -0.04 2.15 2.27 3krwA1 MET 409 HB3 0.27 0.13 0.11 -0.04 2.03 2.50 3krwA1 MET 409 HG2 0.04 0.21 -0.21 -0.04 2.63 2.63 3krwA1 MET 409 HG3 0.04 -0.08 0.01 -0.04 2.56 2.49 3krwA1 MET 409 HE3 -0.16 -0.01 -0.25 -0.04 2.10 1.63 3krwA1 ALA 410 H 0.05 0.08 0.21 -0.55 8.40 8.18 3krwA1 ALA 410 HA 0.07 0.10 0.69 -0.75 4.34 4.44 3krwA1 ALA 410 HB3 0.02 -0.01 0.08 -0.04 1.41 1.46 3krwA1 VAL 411 H 0.02 0.15 0.08 -0.55 8.24 7.94 3krwA1 VAL 411 HA -0.16 0.08 0.20 -0.75 4.13 3.49 3krwA1 VAL 411 HB -0.09 -0.06 0.10 -0.04 2.12 2.03 3krwA1 VAL 411 HG13 -0.41 0.00 -0.17 -0.04 0.97 0.36 3krwA1 VAL 411 HG23 -0.12 0.02 0.02 -0.04 0.95 0.83 3krwA1 GLU 412 H -0.08 0.18 0.20 -0.55 8.60 8.36 3krwA1 GLU 412 HA -0.03 0.02 0.48 -0.75 4.29 4.00 3krwA1 GLU 412 HB2 -0.03 0.04 0.12 -0.04 2.09 2.18 3krwA1 GLU 412 HB3 -0.03 -0.02 0.13 -0.04 1.99 2.02 3krwA1 GLU 412 HG2 -0.04 0.07 -0.19 -0.04 2.34 2.15 3krwA1 GLU 412 HG3 -0.02 -0.01 0.00 -0.04 2.34 2.27 3krwA1 LEU 413 H -0.04 0.13 0.21 -0.55 8.37 8.12 3krwA1 LEU 413 HA -0.11 0.15 0.65 -0.75 4.35 4.29 3krwA1 LEU 413 HB2 -0.03 -0.02 0.12 -0.04 1.64 1.66 3krwA1 LEU 413 HB3 -0.07 -0.00 0.05 -0.04 1.64 1.58 3krwA1 LEU 413 HG -0.01 0.24 -0.03 -0.04 1.64 1.79 3krwA1 LEU 413 HD13 0.06 -0.04 0.03 -0.04 0.93 0.94 3krwA1 LEU 413 HD23 0.14 -0.01 -0.15 -0.04 0.89 0.84 3krwA1 PRO 414 HA -0.19 0.08 0.48 -0.51 4.44 4.30 3krwA1 PRO 414 HB2 -0.73 -0.13 -0.01 -0.04 2.28 1.37 3krwA1 PRO 414 HB3 -0.27 -0.02 0.14 -0.04 2.02 1.83 3krwA1 PRO 414 HG2 -0.95 0.06 0.06 -0.04 2.03 1.16 3krwA1 PRO 414 HG3 -0.34 0.09 0.07 -0.04 2.03 1.81 3krwA1 PRO 414 HD2 -1.39 0.06 0.19 -0.04 3.68 2.50 3krwA1 PRO 414 HD3 -0.32 0.30 0.22 -0.04 3.65 3.82 3krwA1 ASP 415 H -0.08 0.06 0.19 -0.55 8.40 8.02 3krwA1 ASP 415 HA -0.02 0.21 0.62 -0.75 4.63 4.69 3krwA1 ASP 415 HB2 -0.02 -0.06 0.12 -0.04 2.71 2.71 3krwA1 ASP 415 HB3 -0.00 0.04 0.04 -0.04 2.70 2.74 3krwA1 SER 416 H -0.01 -0.01 0.09 -0.55 8.46 7.99 3krwA1 SER 416 HA 0.05 0.06 0.39 -0.75 4.49 4.23 3krwA1 SER 416 HB2 0.07 0.02 0.02 -0.04 3.95 4.02 3krwA1 SER 416 HB3 0.03 -0.00 0.12 -0.04 3.93 4.04 3krwA1 PHE 417 H 0.25 -0.05 -0.51 -0.55 8.34 7.47 3krwA1 PHE 417 HA -0.04 -0.08 0.38 -0.75 4.62 4.13 3krwA1 PHE 417 HB2 -0.03 0.25 -0.16 -0.04 3.15 3.16 3krwA1 PHE 417 HB3 -0.05 0.01 -0.09 -0.04 3.06 2.89 3krwA1 PHE 417 HD2 -0.06 -0.06 -0.08 -0.04 7.28 7.04 3krwA1 PHE 417 HE2 -0.12 0.05 -0.05 -0.04 7.38 7.22 3krwA1 PHE 417 HZ -0.47 0.06 -0.03 -0.04 7.32 6.84 3krwA1 SER 418 H -0.04 -0.04 0.16 -0.55 8.46 7.99 3krwA1 SER 418 HA 0.04 0.28 0.59 -0.75 4.49 4.64 3krwA1 SER 418 HB2 0.02 0.07 0.20 -0.04 3.95 4.20 3krwA1 SER 418 HB3 0.00 0.05 0.17 -0.04 3.93 4.11 3krwA1 PRO 419 HA 0.03 0.20 0.71 -0.51 4.44 4.87 3krwA1 PRO 419 HB2 0.02 0.00 0.07 -0.04 2.28 2.33 3krwA1 PRO 419 HB3 0.02 0.09 0.10 -0.04 2.02 2.19 3krwA1 PRO 419 HG2 0.02 0.06 0.11 -0.04 2.03 2.17 3krwA1 PRO 419 HG3 0.02 0.13 0.08 -0.04 2.03 2.22 3krwA1 PRO 419 HD2 0.02 0.03 0.26 -0.04 3.68 3.95 3krwA1 PRO 419 HD3 0.02 0.24 0.23 -0.04 3.65 4.10 3krwA1 GLU 420 H 0.03 0.20 0.03 -0.55 8.60 8.31 3krwA1 GLU 420 HA 0.03 0.12 0.40 -0.75 4.29 4.08 3krwA1 GLU 420 HB2 0.10 -0.03 -0.16 -0.04 2.09 1.95 3krwA1 GLU 420 HB3 0.04 0.07 0.03 -0.04 1.99 2.09 3krwA1 GLU 420 HG2 0.14 -0.08 -0.09 -0.04 2.34 2.27 3krwA1 GLU 420 HG3 0.09 0.13 -0.08 -0.04 2.34 2.44 3krwA1 LEU 421 H -0.04 0.04 -0.50 -0.55 8.37 7.32 3krwA1 LEU 421 HA -0.53 0.12 0.67 -0.75 4.35 3.85 3krwA1 LEU 421 HB2 -0.32 -0.03 0.05 -0.04 1.64 1.30 3krwA1 LEU 421 HB3 -0.22 0.07 0.03 -0.04 1.64 1.48 3krwA1 LEU 421 HG -0.43 0.02 -0.17 -0.04 1.64 1.02 3krwA1 LEU 421 HD13 -0.94 0.01 0.01 -0.04 0.93 -0.04 3krwA1 LEU 421 HD23 -1.05 0.01 -0.01 -0.04 0.89 -0.20 3krwA1 ARG 422 H 0.00 0.39 -0.15 -0.55 8.46 8.15 3krwA1 ARG 422 HA 0.08 0.02 0.46 -0.75 4.34 4.15 3krwA1 ARG 422 HB2 0.09 0.14 0.12 -0.04 1.90 2.21 3krwA1 ARG 422 HB3 0.04 0.10 0.16 -0.04 1.80 2.05 3krwA1 ARG 422 HG2 0.03 -0.02 -0.13 -0.04 1.67 1.51 3krwA1 ARG 422 HG3 0.05 -0.03 0.06 -0.04 1.67 1.71 3krwA1 ARG 422 HD2 0.03 -0.03 -0.00 -0.04 3.22 3.18 3krwA1 ARG 422 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 3krwA1 SER 423 H -0.01 0.46 -0.29 -0.55 8.46 8.08 3krwA1 SER 423 HA 0.01 0.06 0.36 -0.75 4.49 4.16 3krwA1 SER 423 HB2 0.01 0.05 0.09 -0.04 3.95 4.06 3krwA1 SER 423 HB3 0.01 0.12 0.13 -0.04 3.93 4.15 3krwA1 LEU 424 H -0.07 0.27 -0.25 -0.55 8.37 7.77 3krwA1 LEU 424 HA 0.01 0.03 0.32 -0.75 4.35 3.96 3krwA1 LEU 424 HB2 -0.04 -0.03 0.16 -0.04 1.64 1.69 3krwA1 LEU 424 HB3 -0.24 0.08 0.19 -0.04 1.64 1.64 3krwA1 LEU 424 HG 0.02 -0.01 -0.21 -0.04 1.64 1.40 3krwA1 LEU 424 HD13 0.19 -0.01 0.03 -0.04 0.93 1.10 3krwA1 LEU 424 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 3krwA1 LEU 425 H -0.06 0.57 -0.03 -0.55 8.37 8.30 3krwA1 LEU 425 HA 0.00 0.00 0.35 -0.75 4.35 3.95 3krwA1 LEU 425 HB2 0.05 0.09 0.11 -0.04 1.64 1.85 3krwA1 LEU 425 HB3 0.07 0.02 -0.03 -0.04 1.64 1.66 3krwA1 LEU 425 HG -0.11 -0.02 0.02 -0.04 1.64 1.48 3krwA1 LEU 425 HD13 0.15 0.00 -0.07 -0.04 0.93 0.97 3krwA1 LEU 425 HD23 0.05 -0.01 0.01 -0.04 0.89 0.90 3krwA1 GLU 426 H 0.02 0.48 -0.10 -0.55 8.60 8.45 3krwA1 GLU 426 HA 0.01 0.05 0.43 -0.75 4.29 4.03 3krwA1 GLU 426 HB2 0.02 -0.03 0.10 -0.04 2.09 2.14 3krwA1 GLU 426 HB3 0.02 -0.00 0.10 -0.04 1.99 2.07 3krwA1 GLU 426 HG2 0.02 0.25 0.05 -0.04 2.34 2.62 3krwA1 GLU 426 HG3 0.02 -0.04 -0.17 -0.04 2.34 2.11 3krwA1 GLY 427 H 0.01 0.25 -0.49 -0.55 8.43 7.65 3krwA1 GLY 427 HA2 0.02 0.12 0.73 -0.51 4.01 4.37 3krwA1 GLY 427 HA3 0.01 0.03 0.34 -0.51 4.01 3.88 3krwA1 LEU 428 H 0.02 0.39 0.04 -0.55 8.37 8.27 3krwA1 LEU 428 HA 0.09 0.04 0.49 -0.75 4.35 4.23 3krwA1 LEU 428 HB2 0.03 0.04 0.23 -0.04 1.64 1.90 3krwA1 LEU 428 HB3 0.08 0.01 0.06 -0.04 1.64 1.74 3krwA1 LEU 428 HG 0.07 0.06 0.03 -0.04 1.64 1.76 3krwA1 LEU 428 HD13 0.15 -0.04 -0.10 -0.04 0.93 0.89 3krwA1 LEU 428 HD23 0.19 0.04 0.01 -0.04 0.89 1.09 3krwA1 LEU 429 H -0.03 0.68 0.08 -0.55 8.37 8.55 3krwA1 LEU 429 HA -0.52 0.10 0.54 -0.75 4.35 3.72 3krwA1 LEU 429 HB2 -0.07 0.03 0.04 -0.04 1.64 1.59 3krwA1 LEU 429 HB3 -0.11 -0.00 0.14 -0.04 1.64 1.62 3krwA1 LEU 429 HG -0.16 -0.01 0.02 -0.04 1.64 1.45 3krwA1 LEU 429 HD13 -0.25 -0.01 -0.11 -0.04 0.93 0.52 3krwA1 LEU 429 HD23 -0.56 -0.01 -0.07 -0.04 0.89 0.20 3krwA1 GLN 430 H 0.10 0.16 -0.99 -0.55 8.47 7.19 3krwA1 GLN 430 HA 0.12 -0.03 0.47 -0.75 4.36 4.16 3krwA1 GLN 430 HB2 0.06 0.19 0.10 -0.04 2.15 2.46 3krwA1 GLN 430 HB3 0.09 -0.00 -0.07 -0.04 2.02 2.00 3krwA1 GLN 430 HG2 0.05 0.21 -0.02 -0.04 2.40 2.60 3krwA1 GLN 430 HG3 0.07 -0.22 -0.16 -0.04 2.39 2.03 3krwA1 GLN 430 HE21 0.03 -0.10 0.04 -0.04 6.97 6.90 3krwA1 GLN 430 HE22 0.03 0.08 0.09 -0.04 7.69 7.85 3krwA1 ARG 431 H 0.14 0.13 0.18 -0.55 8.46 8.35 3krwA1 ARG 431 HA 0.11 0.06 0.26 -0.75 4.34 4.02 3krwA1 ARG 431 HB2 0.06 -0.09 0.14 -0.04 1.90 1.97 3krwA1 ARG 431 HB3 0.01 -0.06 -0.01 -0.04 1.80 1.70 3krwA1 ARG 431 HG2 0.02 0.03 0.07 -0.04 1.67 1.74 3krwA1 ARG 431 HG3 0.17 0.08 0.10 -0.04 1.67 1.98 3krwA1 ARG 431 HD2 0.02 -0.08 -0.01 -0.04 3.22 3.12 3krwA1 ARG 431 HD3 0.04 0.16 -0.21 -0.04 3.22 3.16 3krwA1 ASP 432 H 0.05 0.06 -0.15 -0.55 8.40 7.82 3krwA1 ASP 432 HA 0.02 0.03 0.39 -0.75 4.63 4.31 3krwA1 ASP 432 HB2 0.03 0.03 0.04 -0.04 2.71 2.78 3krwA1 ASP 432 HB3 0.02 -0.09 -0.03 -0.04 2.70 2.57 3krwA1 VAL 433 H 0.02 0.13 0.21 -0.55 8.24 8.05 3krwA1 VAL 433 HA 0.06 0.19 0.29 -0.75 4.13 3.93 3krwA1 VAL 433 HB 0.03 -0.03 0.11 -0.04 2.12 2.18 3krwA1 VAL 433 HG13 0.05 -0.00 -0.03 -0.04 0.97 0.94 3krwA1 VAL 433 HG23 0.01 0.03 0.08 -0.04 0.95 1.03 3krwA1 ASN 434 H 0.02 0.05 -0.15 -0.55 8.53 7.91 3krwA1 ASN 434 HA 0.02 0.14 0.46 -0.75 4.76 4.63 3krwA1 ASN 434 HB2 0.01 0.04 0.07 -0.04 2.88 2.95 3krwA1 ASN 434 HB3 0.01 0.01 0.06 -0.04 2.79 2.83 3krwA1 ASN 434 HD21 0.01 0.01 -0.02 -0.04 7.03 6.99 3krwA1 ASN 434 HD22 0.01 0.03 0.00 -0.04 7.74 7.74 3krwA1 ARG 435 H 0.03 0.31 -0.64 -0.55 8.46 7.60 3krwA1 ARG 435 HA 0.01 0.13 0.70 -0.75 4.34 4.43 3krwA1 ARG 435 HB2 0.02 -0.12 -0.08 -0.04 1.90 1.69 3krwA1 ARG 435 HB3 0.03 0.07 -0.00 -0.04 1.80 1.86 3krwA1 ARG 435 HG2 0.02 0.04 0.13 -0.04 1.67 1.82 3krwA1 ARG 435 HG3 0.01 -0.00 0.05 -0.04 1.67 1.70 3krwA1 ARG 435 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.16 3krwA1 ARG 435 HD3 0.03 -0.04 0.01 -0.04 3.22 3.17 3krwA1 ARG 436 H 0.03 0.23 -0.33 -0.55 8.46 7.83 3krwA1 ARG 436 HA 0.04 0.29 0.81 -0.75 4.34 4.73 3krwA1 ARG 436 HB2 0.09 0.20 -0.06 -0.04 1.90 2.09 3krwA1 ARG 436 HB3 0.08 -0.08 0.04 -0.04 1.80 1.80 3krwA1 ARG 436 HG2 0.10 -0.00 0.02 -0.04 1.67 1.75 3krwA1 ARG 436 HG3 0.14 0.13 0.11 -0.04 1.67 2.01 3krwA1 ARG 436 HD2 0.23 -0.15 -0.00 -0.04 3.22 3.25 3krwA1 ARG 436 HD3 0.31 -0.04 0.02 -0.04 3.22 3.47 3krwA1 LEU 437 H -0.01 0.38 0.07 -0.55 8.37 8.25 3krwA1 LEU 437 HA -0.12 -0.04 0.48 -0.75 4.35 3.92 3krwA1 LEU 437 HB2 -0.07 0.06 -0.04 -0.04 1.64 1.54 3krwA1 LEU 437 HB3 -0.21 -0.05 -0.16 -0.04 1.64 1.18 3krwA1 LEU 437 HG -0.03 0.06 -0.00 -0.04 1.64 1.62 3krwA1 LEU 437 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.86 3krwA1 LEU 437 HD23 -0.08 -0.02 -0.10 -0.04 0.89 0.65 3krwA1 GLY 438 H -0.28 0.03 0.16 -0.55 8.43 7.81 3krwA1 GLY 438 HA2 -0.56 0.25 0.33 -0.51 4.01 3.51 3krwA1 GLY 438 HA3 -1.44 0.18 0.50 -0.51 4.01 2.74 3krwA1 CYS 439 H -0.12 0.24 -0.06 -0.55 8.50 8.02 3krwA1 CYS 439 HA 0.04 0.13 0.84 -0.75 4.58 4.84 3krwA1 CYS 439 HB2 0.02 0.27 0.03 -0.04 2.97 3.25 3krwA1 CYS 439 HB3 0.05 -0.08 0.07 -0.04 2.97 2.97 3krwA1 LEU 440 H -0.06 -0.08 0.12 -0.55 8.37 7.80 3krwA1 LEU 440 HA -0.01 0.22 0.29 -0.75 4.35 4.10 3krwA1 LEU 440 HB2 -0.04 -0.14 0.04 -0.04 1.64 1.46 3krwA1 LEU 440 HB3 -0.02 0.08 0.12 -0.04 1.64 1.77 3krwA1 LEU 440 HG -0.05 -0.12 0.08 -0.04 1.64 1.51 3krwA1 LEU 440 HD13 -0.03 0.00 -0.05 -0.04 0.93 0.82 3krwA1 LEU 440 HD23 -0.01 -0.00 -0.11 -0.04 0.89 0.73 3krwA1 GLY 441 H -0.03 -0.17 -0.33 -0.55 8.43 7.36 3krwA1 GLY 441 HA2 -0.00 0.12 0.24 -0.51 4.01 3.86 3krwA1 GLY 441 HA3 -0.01 0.21 0.67 -0.51 4.01 4.37 3krwA1 ARG 442 H -0.05 0.07 -0.01 -0.55 8.46 7.92 3krwA1 ARG 442 HA -0.03 0.29 0.66 -0.75 4.34 4.51 3krwA1 ARG 442 HB2 -0.08 -0.09 -0.08 -0.04 1.90 1.61 3krwA1 ARG 442 HB3 -0.07 0.03 0.07 -0.04 1.80 1.79 3krwA1 ARG 442 HG2 -0.04 0.09 -0.08 -0.04 1.67 1.60 3krwA1 ARG 442 HG3 -0.04 -0.05 -0.10 -0.04 1.67 1.44 3krwA1 ARG 442 HD2 -0.06 -0.05 -0.12 -0.04 3.22 2.95 3krwA1 ARG 442 HD3 -0.05 0.05 -0.07 -0.04 3.22 3.12 3krwA1 GLY 443 H -0.06 -0.11 -0.29 -0.55 8.43 7.43 3krwA1 GLY 443 HA2 -0.02 0.35 0.22 -0.51 4.01 4.05 3krwA1 GLY 443 HA3 0.05 0.11 0.25 -0.51 4.01 3.91 3krwA1 ALA 444 H 0.09 0.24 0.23 -0.55 8.40 8.42 3krwA1 ALA 444 HA -0.26 0.06 0.37 -0.75 4.34 3.75 3krwA1 ALA 444 HB3 0.08 0.04 0.12 -0.04 1.41 1.60 3krwA1 GLN 445 H -0.14 0.44 -0.29 -0.55 8.47 7.93 3krwA1 GLN 445 HA -0.29 0.07 0.33 -0.75 4.36 3.71 3krwA1 GLN 445 HB2 -0.13 0.07 0.09 -0.04 2.15 2.14 3krwA1 GLN 445 HB3 -0.12 -0.02 -0.05 -0.04 2.02 1.78 3krwA1 GLN 445 HG2 -0.10 0.04 -0.02 -0.04 2.40 2.27 3krwA1 GLN 445 HG3 -0.13 -0.01 -0.08 -0.04 2.39 2.13 3krwA1 GLN 445 HE21 -0.18 0.02 -0.01 -0.04 6.97 6.76 3krwA1 GLN 445 HE22 -0.12 0.02 -0.01 -0.04 7.69 7.54 3krwA1 GLU 446 H -0.21 0.29 -0.38 -0.55 8.60 7.75 3krwA1 GLU 446 HA -0.11 0.14 0.40 -0.75 4.29 3.95 3krwA1 GLU 446 HB2 -0.25 0.01 0.07 -0.04 2.09 1.89 3krwA1 GLU 446 HB3 -0.13 0.07 0.00 -0.04 1.99 1.88 3krwA1 GLU 446 HG2 -0.09 0.14 -0.02 -0.04 2.34 2.33 3krwA1 GLU 446 HG3 -0.12 -0.05 -0.09 -0.04 2.34 2.03 3krwA1 VAL 447 H -0.32 0.23 -0.27 -0.55 8.24 7.33 3krwA1 VAL 447 HA -0.06 0.08 0.44 -0.75 4.13 3.84 3krwA1 VAL 447 HB -0.31 0.12 0.05 -0.04 2.12 1.94 3krwA1 VAL 447 HG13 0.08 0.00 -0.09 -0.04 0.97 0.93 3krwA1 VAL 447 HG23 -0.71 -0.00 -0.11 -0.04 0.95 0.09 3krwA1 LYS 448 H -0.36 0.36 -0.04 -0.55 8.42 7.83 3krwA1 LYS 448 HA -0.41 0.03 0.42 -0.75 4.32 3.60 3krwA1 LYS 448 HB2 -0.58 0.05 0.13 -0.04 1.87 1.42 3krwA1 LYS 448 HB3 -1.39 0.01 -0.02 -0.04 1.79 0.35 3krwA1 LYS 448 HG2 -2.55 -0.02 0.03 -0.04 1.46 -1.12 3krwA1 LYS 448 HG3 -0.80 0.12 0.04 -0.04 1.46 0.78 3krwA1 LYS 448 HD2 -0.52 -0.07 -0.15 -0.04 1.69 0.91 3krwA1 LYS 448 HD3 -0.95 -0.00 -0.03 -0.04 1.68 0.65 3krwA1 LYS 448 HE2 -0.64 0.01 -0.03 -0.04 2.99 2.29 3krwA1 LYS 448 HE3 -0.35 -0.04 -0.10 -0.04 2.99 2.45 3krwA1 GLU 449 H -0.12 0.34 -0.34 -0.55 8.60 7.94 3krwA1 GLU 449 HA 0.12 0.14 0.45 -0.75 4.29 4.25 3krwA1 GLU 449 HB2 0.02 -0.04 0.11 -0.04 2.09 2.13 3krwA1 GLU 449 HB3 -0.05 -0.03 0.05 -0.04 1.99 1.91 3krwA1 GLU 449 HG2 -0.06 0.10 0.00 -0.04 2.34 2.34 3krwA1 GLU 449 HG3 -0.01 -0.03 -0.16 -0.04 2.34 2.10 3krwA1 SER 450 H 0.15 0.26 -0.78 -0.55 8.46 7.55 3krwA1 SER 450 HA 0.08 0.08 0.53 -0.75 4.49 4.43 3krwA1 SER 450 HB2 0.13 0.04 0.17 -0.04 3.95 4.25 3krwA1 SER 450 HB3 0.37 0.11 0.09 -0.04 3.93 4.45 3krwA1 PRO 451 HA 0.07 0.13 0.47 -0.51 4.44 4.59 3krwA1 PRO 451 HB2 0.05 -0.06 0.02 -0.04 2.28 2.25 3krwA1 PRO 451 HB3 0.04 0.05 0.13 -0.04 2.02 2.20 3krwA1 PRO 451 HG2 0.05 0.01 0.14 -0.04 2.03 2.19 3krwA1 PRO 451 HG3 0.04 0.06 0.09 -0.04 2.03 2.18 3krwA1 PRO 451 HD2 0.06 0.09 0.24 -0.04 3.68 4.03 3krwA1 PRO 451 HD3 0.05 0.19 0.17 -0.04 3.65 4.02 3krwA1 PHE 452 H 0.16 0.13 -0.27 -0.55 8.34 7.80 3krwA1 PHE 452 HA -0.17 -0.03 0.23 -0.75 4.62 3.89 3krwA1 PHE 452 HB2 -0.20 0.16 0.06 -0.04 3.15 3.14 3krwA1 PHE 452 HB3 -0.46 0.05 0.00 -0.04 3.06 2.62 3krwA1 PHE 452 HD2 -0.79 -0.02 -0.12 -0.04 7.28 6.31 3krwA1 PHE 452 HE2 -0.23 -0.03 -0.07 -0.04 7.38 7.01 3krwA1 PHE 452 HZ -0.18 0.06 -0.03 -0.04 7.32 7.13 3krwA1 PHE 453 H 0.19 0.40 -0.38 -0.55 8.34 8.00 3krwA1 PHE 453 HA -0.28 0.09 0.76 -0.75 4.62 4.43 3krwA1 PHE 453 HB2 0.38 0.38 0.15 -0.04 3.15 4.02 3krwA1 PHE 453 HB3 0.04 -0.08 0.20 -0.04 3.06 3.18 3krwA1 PHE 453 HD2 0.00 0.10 -0.01 -0.04 7.28 7.33 3krwA1 PHE 453 HE2 0.16 0.06 -0.04 -0.04 7.38 7.52 3krwA1 PHE 453 HZ 0.33 -0.04 -0.12 -0.04 7.32 7.45 3krwA1 ARG 454 H -0.02 0.38 -0.39 -0.55 8.46 7.87 3krwA1 ARG 454 HA 0.10 0.10 0.26 -0.75 4.34 4.04 3krwA1 ARG 454 HB2 0.03 0.13 0.17 -0.04 1.90 2.19 3krwA1 ARG 454 HB3 -0.02 -0.06 0.08 -0.04 1.80 1.76 3krwA1 ARG 454 HG2 0.00 -0.04 -0.10 -0.04 1.67 1.50 3krwA1 ARG 454 HG3 0.03 0.01 0.07 -0.04 1.67 1.74 3krwA1 ARG 454 HD2 0.03 0.00 0.02 -0.04 3.22 3.24 3krwA1 ARG 454 HD3 0.02 0.01 0.05 -0.04 3.22 3.26 3krwA1 SER 455 H -0.11 0.07 -0.31 -0.55 8.46 7.56 3krwA1 SER 455 HA -0.05 0.10 0.44 -0.75 4.49 4.23 3krwA1 SER 455 HB2 -0.12 -0.01 0.04 -0.04 3.95 3.81 3krwA1 SER 455 HB3 -0.11 -0.03 0.04 -0.04 3.93 3.79 3krwA1 LEU 456 H -0.12 0.43 -0.27 -0.55 8.37 7.87 3krwA1 LEU 456 HA -0.09 0.04 0.35 -0.75 4.35 3.90 3krwA1 LEU 456 HB2 -0.62 0.15 0.07 -0.04 1.64 1.20 3krwA1 LEU 456 HB3 -0.47 -0.03 -0.17 -0.04 1.64 0.93 3krwA1 LEU 456 HG -0.30 -0.07 -0.06 -0.04 1.64 1.18 3krwA1 LEU 456 HD13 -0.39 -0.00 -0.05 -0.04 0.93 0.45 3krwA1 LEU 456 HD23 -0.58 0.01 -0.10 -0.04 0.89 0.18 3krwA1 ASP 457 H 0.15 0.17 0.19 -0.55 8.40 8.35 3krwA1 ASP 457 HA 0.06 0.14 0.78 -0.75 4.63 4.86 3krwA1 ASP 457 HB2 0.04 0.11 0.16 -0.04 2.71 2.98 3krwA1 ASP 457 HB3 -0.01 -0.04 0.23 -0.04 2.70 2.84 3krwA1 TRP 458 H 0.29 0.26 0.12 -0.55 7.97 8.10 3krwA1 TRP 458 HA 0.04 0.07 0.20 -0.75 4.62 4.18 3krwA1 TRP 458 HB2 -0.01 0.01 0.11 -0.04 3.23 3.30 3krwA1 TRP 458 HB3 -0.01 0.01 0.02 -0.04 3.23 3.21 3krwA1 TRP 458 HD1 0.00 0.04 0.04 -0.04 7.22 7.26 3krwA1 TRP 458 HE1 0.01 0.29 0.02 -0.04 10.20 10.48 3krwA1 TRP 458 HE3 -0.07 -0.05 0.05 -0.04 7.59 7.49 3krwA1 TRP 458 HZ2 -0.61 0.12 0.10 -0.04 7.44 7.02 3krwA1 TRP 458 HZ3 -0.25 0.08 0.09 -0.04 7.13 7.01 3krwA1 TRP 458 HH2 -0.95 -0.00 -0.01 -0.04 7.19 6.18 3krwA1 GLN 459 H 0.15 0.08 -0.15 -0.55 8.47 8.01 3krwA1 GLN 459 HA 0.16 0.12 0.54 -0.75 4.36 4.42 3krwA1 GLN 459 HB2 0.06 -0.01 0.10 -0.04 2.15 2.27 3krwA1 GLN 459 HB3 0.03 -0.03 0.06 -0.04 2.02 2.04 3krwA1 GLN 459 HG2 0.02 0.12 -0.01 -0.04 2.40 2.48 3krwA1 GLN 459 HG3 0.05 0.02 -0.17 -0.04 2.39 2.24 3krwA1 GLN 459 HE21 0.13 0.01 -0.02 -0.04 6.97 7.05 3krwA1 GLN 459 HE22 0.10 0.06 -0.06 -0.04 7.69 7.76 3krwA1 MET 460 H -0.04 0.13 -0.27 -0.55 8.47 7.74 3krwA1 MET 460 HA -0.13 0.11 0.27 -0.75 4.52 4.01 3krwA1 MET 460 HB2 -0.60 0.14 0.10 -0.04 2.15 1.76 3krwA1 MET 460 HB3 -0.64 -0.02 0.01 -0.04 2.03 1.34 3krwA1 MET 460 HG2 -0.11 -0.09 0.05 -0.04 2.63 2.44 3krwA1 MET 460 HG3 -0.19 -0.01 0.05 -0.04 2.56 2.37 3krwA1 MET 460 HE3 -0.06 0.00 -0.03 -0.04 2.10 1.97 3krwA1 VAL 461 H -0.05 0.23 -0.28 -0.55 8.24 7.59 3krwA1 VAL 461 HA -0.00 0.00 0.52 -0.75 4.13 3.90 3krwA1 VAL 461 HB 0.14 0.14 0.14 -0.04 2.12 2.50 3krwA1 VAL 461 HG13 -0.17 -0.00 -0.16 -0.04 0.97 0.60 3krwA1 VAL 461 HG23 -0.29 0.02 -0.01 -0.04 0.95 0.62 3krwA1 PHE 462 H 0.34 0.42 -0.03 -0.55 8.34 8.52 3krwA1 PHE 462 HA 0.45 -0.01 0.38 -0.75 4.62 4.69 3krwA1 PHE 462 HB2 0.20 -0.07 0.17 -0.04 3.15 3.41 3krwA1 PHE 462 HB3 0.09 0.11 0.17 -0.04 3.06 3.39 3krwA1 PHE 462 HD2 0.11 -0.02 -0.03 -0.04 7.28 7.30 3krwA1 PHE 462 HE2 -0.04 -0.02 0.04 -0.04 7.38 7.31 3krwA1 PHE 462 HZ -0.05 0.14 0.07 -0.04 7.32 7.44 3krwA1 LEU 463 H 0.06 0.29 -0.47 -0.55 8.37 7.71 3krwA1 LEU 463 HA -0.21 0.12 0.67 -0.75 4.35 4.17 3krwA1 LEU 463 HB2 -0.06 -0.06 0.05 -0.04 1.64 1.52 3krwA1 LEU 463 HB3 -0.08 -0.02 0.10 -0.04 1.64 1.60 3krwA1 LEU 463 HG 0.13 0.08 -0.08 -0.04 1.64 1.72 3krwA1 LEU 463 HD13 -0.01 -0.03 -0.11 -0.04 0.93 0.74 3krwA1 LEU 463 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 3krwA1 GLN 464 H -0.01 0.64 -0.32 -0.55 8.47 8.24 3krwA1 GLN 464 HA 0.06 -0.02 0.39 -0.75 4.36 4.03 3krwA1 GLN 464 HB2 -0.33 0.10 -0.04 -0.04 2.15 1.85 3krwA1 GLN 464 HB3 -0.82 -0.09 0.18 -0.04 2.02 1.25 3krwA1 GLN 464 HG2 0.03 0.00 0.05 -0.04 2.40 2.44 3krwA1 GLN 464 HG3 -0.37 0.11 -0.15 -0.04 2.39 1.94 3krwA1 GLN 464 HE21 -0.08 0.03 0.04 -0.04 6.97 6.92 3krwA1 GLN 464 HE22 0.16 -0.03 0.03 -0.04 7.69 7.81 3krwA1 LYS 465 H -0.05 0.21 0.02 -0.55 8.42 8.04 3krwA1 LYS 465 HA -0.02 0.21 0.80 -0.75 4.32 4.55 3krwA1 LYS 465 HB2 -0.19 0.01 0.01 -0.04 1.87 1.66 3krwA1 LYS 465 HB3 -0.13 -0.09 -0.03 -0.04 1.79 1.49 3krwA1 LYS 465 HG2 -0.10 0.32 -0.26 -0.04 1.46 1.39 3krwA1 LYS 465 HG3 -0.09 -0.10 -0.04 -0.04 1.46 1.19 3krwA1 LYS 465 HD2 -0.06 -0.10 0.02 -0.04 1.69 1.50 3krwA1 LYS 465 HD3 -0.05 -0.03 0.08 -0.04 1.68 1.64 3krwA1 LYS 465 HE2 -0.07 -0.08 0.04 -0.04 2.99 2.84 3krwA1 LYS 465 HE3 -0.09 0.25 -0.00 -0.04 2.99 3.11 3krwA1 TYR 466 H 0.01 -0.01 0.02 -0.55 8.29 7.77 3krwA1 TYR 466 HA 0.03 0.10 0.61 -0.75 4.56 4.54 3krwA1 TYR 466 HB2 0.15 -0.05 0.03 -0.04 3.06 3.16 3krwA1 TYR 466 HB3 0.15 0.11 -0.07 -0.04 2.98 3.12 3krwA1 TYR 466 HD2 -0.07 0.05 -0.02 -0.04 7.15 7.07 3krwA1 TYR 466 HE2 -0.14 -0.01 -0.02 -0.04 6.85 6.64 3krwA1 PRO 467 HA -0.06 0.15 0.38 -0.51 4.44 4.39 3krwA1 PRO 467 HB2 -0.11 0.11 -0.03 -0.04 2.28 2.20 3krwA1 PRO 467 HB3 -0.03 0.00 0.09 -0.04 2.02 2.04 3krwA1 PRO 467 HG2 -0.08 -0.01 0.08 -0.04 2.03 1.97 3krwA1 PRO 467 HG3 -0.02 -0.01 0.07 -0.04 2.03 2.03 3krwA1 PRO 467 HD2 0.14 -0.01 0.17 -0.04 3.68 3.94 3krwA1 PRO 467 HD3 0.13 0.15 0.23 -0.04 3.65 4.13 3krwA1 PRO 468 HA -1.89 0.06 0.51 -0.51 4.44 2.61 3krwA1 PRO 468 HB2 -0.36 0.11 -0.03 -0.04 2.28 1.96 3krwA1 PRO 468 HB3 -0.61 0.11 -0.11 -0.04 2.02 1.37 3krwA1 PRO 468 HG2 -0.43 0.08 -0.21 -0.04 2.03 1.42 3krwA1 PRO 468 HG3 -1.03 -0.01 -0.15 -0.04 2.03 0.79 3krwA1 PRO 468 HD2 -0.21 0.12 0.15 -0.04 3.68 3.69 3krwA1 PRO 468 HD3 -0.24 0.21 0.15 -0.04 3.65 3.73 3krwA1 PRO 469 HA -0.20 0.11 0.46 -0.51 4.44 4.30 3krwA1 PRO 469 HB2 0.01 -0.00 -0.01 -0.04 2.28 2.24 3krwA1 PRO 469 HB3 -0.16 -0.05 0.10 -0.04 2.02 1.87 3krwA1 PRO 469 HG2 -0.07 0.05 0.05 -0.04 2.03 2.02 3krwA1 PRO 469 HG3 -0.38 0.03 0.10 -0.04 2.03 1.73 3krwA1 PRO 469 HD2 -0.94 0.18 0.20 -0.04 3.68 3.08 3krwA1 PRO 469 HD3 -1.52 0.11 0.20 -0.04 3.65 2.40 3krwA1 LEU 470 H -0.17 0.23 -0.11 -0.55 8.37 7.77 3krwA1 LEU 470 HA -0.05 0.13 0.79 -0.75 4.35 4.46 3krwA1 LEU 470 HB2 0.06 -0.05 -0.22 -0.04 1.64 1.39 3krwA1 LEU 470 HB3 0.01 0.00 -0.01 -0.04 1.64 1.61 3krwA1 LEU 470 HG -0.05 0.03 -0.06 -0.04 1.64 1.52 3krwA1 LEU 470 HD13 -0.00 -0.01 -0.10 -0.04 0.93 0.77 3krwA1 LEU 470 HD23 -0.46 -0.00 -0.31 -0.04 0.89 0.07 3krwA1 ILE 471 H -0.04 0.18 0.00 -0.55 8.25 7.84 3krwA1 ILE 471 HA -0.03 0.21 0.69 -0.75 4.18 4.29 3krwA1 ILE 471 HB -0.02 -0.09 0.09 -0.04 1.89 1.83 3krwA1 ILE 471 HG12 -0.03 0.29 -0.13 -0.04 1.49 1.58 3krwA1 ILE 471 HG13 -0.06 -0.10 -0.39 -0.04 1.21 0.61 3krwA1 ILE 471 HG23 0.01 0.04 -0.11 -0.04 0.93 0.83 3krwA1 ILE 471 HD13 -0.01 -0.03 -0.03 -0.04 0.88 0.77 3krwA1 PRO 472 HA 0.07 0.02 0.28 -0.51 4.44 4.30 3krwA1 PRO 472 HB2 0.07 -0.03 -0.07 -0.04 2.28 2.21 3krwA1 PRO 472 HB3 0.18 0.08 0.06 -0.04 2.02 2.30 3krwA1 PRO 472 HG2 0.09 -0.05 -0.06 -0.04 2.03 1.96 3krwA1 PRO 472 HG3 0.07 0.13 0.04 -0.04 2.03 2.23 3krwA1 PRO 472 HD2 0.02 0.13 0.00 -0.04 3.68 3.78 3krwA1 PRO 472 HD3 -0.04 0.21 -0.05 -0.04 3.65 3.73 3krwA1 PRO 473 HA 0.04 0.10 0.59 -0.51 4.44 4.66 3krwA1 PRO 473 HB2 0.05 -0.01 -0.01 -0.04 2.28 2.27 3krwA1 PRO 473 HB3 0.05 0.04 0.10 -0.04 2.02 2.17 3krwA1 PRO 473 HG2 0.12 -0.01 0.03 -0.04 2.03 2.13 3krwA1 PRO 473 HG3 0.12 0.03 0.05 -0.04 2.03 2.19 3krwA1 PRO 473 HD2 0.23 0.08 0.18 -0.04 3.68 4.12 3krwA1 PRO 473 HD3 0.14 0.14 0.14 -0.04 3.65 4.03 3krwA1 ARG 474 H 0.02 0.15 0.07 -0.55 8.46 8.15 3krwA1 ARG 474 HA 0.02 0.25 0.60 -0.75 4.34 4.46 3krwA1 ARG 474 HB2 0.01 -0.02 0.09 -0.04 1.90 1.95 3krwA1 ARG 474 HB3 0.01 -0.01 0.06 -0.04 1.80 1.81 3krwA1 ARG 474 HG2 0.01 0.05 -0.10 -0.04 1.67 1.59 3krwA1 ARG 474 HG3 0.01 0.08 -0.08 -0.04 1.67 1.63 3krwA1 ARG 474 HD2 -0.00 -0.01 -0.00 -0.04 3.22 3.17 3krwA1 ARG 474 HD3 -0.00 -0.04 0.00 -0.04 3.22 3.14 3krwA1 GLU 490 HA 0.02 0.00 0.23 -0.75 4.29 3.79 3krwA1 GLU 490 HB2 0.02 0.03 0.06 -0.04 2.09 2.16 3krwA1 GLU 490 HB3 0.01 -0.05 0.07 -0.04 1.99 1.98 3krwA1 GLU 490 HG2 0.02 -0.04 -0.14 -0.04 2.34 2.14 3krwA1 GLU 490 HG3 0.02 0.01 0.01 -0.04 2.34 2.34 3krwA1 GLU 491 H 0.01 0.22 0.04 -0.55 8.60 8.32 3krwA1 GLU 491 HA 0.01 0.07 0.46 -0.75 4.29 4.07 3krwA1 GLU 491 HB2 0.01 0.04 0.15 -0.04 2.09 2.25 3krwA1 GLU 491 HB3 0.01 -0.01 0.19 -0.04 1.99 2.14 3krwA1 GLU 491 HG2 0.01 0.01 -0.01 -0.04 2.34 2.31 3krwA1 GLU 491 HG3 0.01 -0.01 0.04 -0.04 2.34 2.35 3krwA1 ASP 492 H 0.02 0.44 -0.60 -0.55 8.40 7.71 3krwA1 ASP 492 HA 0.01 0.15 0.66 -0.75 4.63 4.69 3krwA1 ASP 492 HB2 0.02 0.04 0.00 -0.04 2.71 2.73 3krwA1 ASP 492 HB3 0.02 0.01 0.05 -0.04 2.70 2.73 3krwA1 THR 493 H 0.02 0.20 -0.03 -0.55 8.28 7.92 3krwA1 THR 493 HA 0.02 0.20 0.54 -0.75 4.39 4.40 3krwA1 THR 493 HB 0.02 0.08 0.04 -0.04 4.32 4.42 3krwA1 THR 493 HG23 0.03 -0.00 -0.09 -0.04 1.22 1.12 3krwA1 LYS 494 H 0.01 0.25 -0.55 -0.55 8.42 7.57 3krwA1 LYS 494 HA 0.01 0.17 0.62 -0.75 4.32 4.37 3krwA1 LYS 494 HB2 0.01 0.10 -0.02 -0.04 1.87 1.92 3krwA1 LYS 494 HB3 0.01 0.01 0.10 -0.04 1.79 1.86 3krwA1 LYS 494 HG2 0.01 0.01 -0.07 -0.04 1.46 1.37 3krwA1 LYS 494 HG3 0.01 -0.07 -0.07 -0.04 1.46 1.29 3krwA1 LYS 494 HD2 0.01 0.03 0.02 -0.04 1.69 1.71 3krwA1 LYS 494 HD3 0.01 0.01 0.02 -0.04 1.68 1.67 3krwA1 LYS 494 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.93 3krwA1 LYS 494 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 3krwA1 GLY 495 H 0.01 0.15 -0.29 -0.55 8.43 7.76 3krwA1 GLY 495 HA2 0.01 0.17 0.74 -0.51 4.01 4.41 3krwA1 GLY 495 HA3 0.01 0.02 0.33 -0.51 4.01 3.86 3krwA1 ILE 496 H 0.01 0.30 -0.47 -0.55 8.25 7.54 3krwA1 ILE 496 HA 0.01 0.09 0.73 -0.75 4.18 4.26 3krwA1 ILE 496 HB 0.01 0.06 0.00 -0.04 1.89 1.92 3krwA1 ILE 496 HG12 0.01 0.06 0.01 -0.04 1.49 1.53 3krwA1 ILE 496 HG13 0.01 -0.07 -0.53 -0.04 1.21 0.58 3krwA1 ILE 496 HG23 0.01 -0.02 -0.19 -0.04 0.93 0.68 3krwA1 ILE 496 HD13 0.01 0.00 -0.08 -0.04 0.88 0.77 3krwA1 LYS 497 H 0.00 0.16 0.12 -0.55 8.42 8.15 3krwA1 LYS 497 HA 0.00 0.20 0.83 -0.75 4.32 4.59 3krwA1 LYS 497 HB2 0.00 -0.02 0.03 -0.04 1.87 1.84 3krwA1 LYS 497 HB3 0.00 0.01 -0.05 -0.04 1.79 1.71 3krwA1 LYS 497 HG2 0.00 0.01 -0.06 -0.04 1.46 1.38 3krwA1 LYS 497 HG3 0.00 0.08 -0.16 -0.04 1.46 1.34 3krwA1 LYS 497 HD2 0.00 -0.12 -0.27 -0.04 1.69 1.26 3krwA1 LYS 497 HD3 0.00 0.00 -0.07 -0.04 1.68 1.58 3krwA1 LYS 497 HE2 0.00 -0.01 -0.06 -0.04 2.99 2.88 3krwA1 LYS 497 HE3 0.00 0.07 -0.12 -0.04 2.99 2.90 3krwA1 LEU 498 H 0.00 0.19 0.12 -0.55 8.37 8.13 3krwA1 LEU 498 HA 0.01 0.08 0.66 -0.75 4.35 4.34 3krwA1 LEU 498 HB2 -0.00 0.00 0.21 -0.04 1.64 1.81 3krwA1 LEU 498 HB3 0.01 0.08 0.04 -0.04 1.64 1.72 3krwA1 LEU 498 HG -0.00 -0.00 -0.02 -0.04 1.64 1.57 3krwA1 LEU 498 HD13 -0.02 0.02 0.06 -0.04 0.93 0.95 3krwA1 LEU 498 HD23 0.00 -0.01 -0.21 -0.04 0.89 0.63 3krwA1 LEU 499 H 0.01 0.18 0.23 -0.55 8.37 8.24 3krwA1 LEU 499 HA 0.00 0.17 0.51 -0.75 4.35 4.29 3krwA1 LEU 499 HB2 0.00 -0.12 0.18 -0.04 1.64 1.66 3krwA1 LEU 499 HB3 0.00 -0.11 0.16 -0.04 1.64 1.66 3krwA1 LEU 499 HG 0.00 0.10 0.01 -0.04 1.64 1.71 3krwA1 LEU 499 HD13 -0.00 0.02 0.05 -0.04 0.93 0.96 3krwA1 LEU 499 HD23 0.00 0.02 0.01 -0.04 0.89 0.89 3krwA1 ASP 500 H 0.00 0.22 0.16 -0.55 8.40 8.24 3krwA1 ASP 500 HA 0.02 0.16 0.70 -0.75 4.63 4.75 3krwA1 ASP 500 HB2 0.01 0.06 0.16 -0.04 2.71 2.90 3krwA1 ASP 500 HB3 0.01 0.06 0.10 -0.04 2.70 2.83 3krwA1 SER 501 H 0.00 -0.04 -0.25 -0.55 8.46 7.63 3krwA1 SER 501 HA -0.01 0.24 0.77 -0.75 4.49 4.74 3krwA1 SER 501 HB2 -0.01 0.08 0.02 -0.04 3.95 4.01 3krwA1 SER 501 HB3 -0.01 0.03 0.06 -0.04 3.93 3.97 3krwA1 ASP 502 H -0.00 0.01 -0.08 -0.55 8.40 7.78 3krwA1 ASP 502 HA -0.04 0.10 0.45 -0.75 4.63 4.39 3krwA1 ASP 502 HB2 0.02 0.12 0.15 -0.04 2.71 2.95 3krwA1 ASP 502 HB3 0.04 0.05 -0.02 -0.04 2.70 2.73 3krwA1 GLN 503 H 0.03 0.24 -0.27 -0.55 8.47 7.92 3krwA1 GLN 503 HA 0.17 0.07 0.26 -0.75 4.36 4.10 3krwA1 GLN 503 HB2 0.04 -0.02 -0.02 -0.04 2.15 2.12 3krwA1 GLN 503 HB3 0.09 0.05 -0.05 -0.04 2.02 2.07 3krwA1 GLN 503 HG2 0.05 0.01 0.01 -0.04 2.40 2.43 3krwA1 GLN 503 HG3 0.03 -0.01 -0.04 -0.04 2.39 2.33 3krwA1 GLN 503 HE21 -0.00 0.38 0.09 -0.04 6.97 7.39 3krwA1 GLN 503 HE22 0.02 -0.11 -0.02 -0.04 7.69 7.54 3krwA1 GLU 504 H -0.00 0.19 -0.63 -0.55 8.60 7.61 3krwA1 GLU 504 HA 0.02 0.08 0.36 -0.75 4.29 4.00 3krwA1 GLU 504 HB2 -0.02 0.13 0.01 -0.04 2.09 2.17 3krwA1 GLU 504 HB3 -0.01 -0.02 0.04 -0.04 1.99 1.96 3krwA1 GLU 504 HG2 0.01 0.09 0.02 -0.04 2.34 2.42 3krwA1 GLU 504 HG3 -0.00 -0.02 0.08 -0.04 2.34 2.35 3krwA1 LEU 505 H -0.13 0.35 -0.40 -0.55 8.37 7.65 3krwA1 LEU 505 HA -0.15 0.05 0.45 -0.75 4.35 3.95 3krwA1 LEU 505 HB2 -0.27 0.08 0.13 -0.04 1.64 1.54 3krwA1 LEU 505 HB3 -0.79 0.00 -0.03 -0.04 1.64 0.79 3krwA1 LEU 505 HG -0.21 0.01 0.06 -0.04 1.64 1.46 3krwA1 LEU 505 HD13 -0.12 -0.01 -0.01 -0.04 0.93 0.75 3krwA1 LEU 505 HD23 -0.29 -0.01 -0.07 -0.04 0.89 0.48 3krwA1 TYR 506 H -0.14 0.27 -0.35 -0.55 8.29 7.52 3krwA1 TYR 506 HA -0.02 0.16 0.65 -0.75 4.56 4.59 3krwA1 TYR 506 HB2 -0.24 0.10 0.04 -0.04 3.06 2.91 3krwA1 TYR 506 HB3 -0.41 -0.04 0.10 -0.04 2.98 2.58 3krwA1 TYR 506 HD2 -0.11 0.05 -0.08 -0.04 7.15 6.96 3krwA1 TYR 506 HE2 -0.10 -0.03 -0.10 -0.04 6.85 6.58 3krwA1 ARG 507 H 0.00 0.39 -0.62 -0.55 8.46 7.68 3krwA1 ARG 507 HA 0.07 0.07 0.38 -0.75 4.34 4.10 3krwA1 ARG 507 HB2 0.03 0.01 0.14 -0.04 1.90 2.04 3krwA1 ARG 507 HB3 0.02 0.01 0.11 -0.04 1.80 1.89 3krwA1 ARG 507 HG2 0.05 0.01 -0.21 -0.04 1.67 1.48 3krwA1 ARG 507 HG3 0.06 -0.03 0.03 -0.04 1.67 1.68 3krwA1 ARG 507 HD2 0.02 -0.03 0.02 -0.04 3.22 3.19 3krwA1 ARG 507 HD3 0.02 0.02 -0.00 -0.04 3.22 3.21 3krwA1 ASN 508 H 0.04 0.14 -0.15 -0.55 8.53 8.01 3krwA1 ASN 508 HA 0.06 0.20 0.71 -0.75 4.76 4.97 3krwA1 ASN 508 HB2 0.03 -0.01 0.08 -0.04 2.88 2.95 3krwA1 ASN 508 HB3 0.03 0.05 0.14 -0.04 2.79 2.96 3krwA1 ASN 508 HD21 0.02 -0.02 -0.02 -0.04 7.03 6.97 3krwA1 ASN 508 HD22 0.02 0.01 0.01 -0.04 7.74 7.73 3krwA1 PHE 509 H 0.10 0.33 -0.77 -0.55 8.34 7.45 3krwA1 PHE 509 HA -0.01 0.03 0.47 -0.75 4.62 4.36 3krwA1 PHE 509 HB2 -0.13 -0.03 0.02 -0.04 3.15 2.97 3krwA1 PHE 509 HB3 -0.37 0.07 0.01 -0.04 3.06 2.74 3krwA1 PHE 509 HD2 -0.04 -0.01 -0.21 -0.04 7.28 6.97 3krwA1 PHE 509 HE2 -0.21 0.04 -0.02 -0.04 7.38 7.15 3krwA1 PHE 509 HZ -0.98 -0.06 -0.07 -0.04 7.32 6.16 3krwA1 PRO 510 HA 0.04 0.14 0.17 -0.51 4.44 4.28 3krwA1 PRO 510 HB2 0.14 0.03 0.06 -0.04 2.28 2.47 3krwA1 PRO 510 HB3 0.28 -0.10 0.22 -0.04 2.02 2.38 3krwA1 PRO 510 HG2 0.13 0.03 0.08 -0.04 2.03 2.23 3krwA1 PRO 510 HG3 0.24 0.02 0.13 -0.04 2.03 2.38 3krwA1 PRO 510 HD2 0.10 0.10 0.01 -0.04 3.68 3.85 3krwA1 PRO 510 HD3 0.12 0.09 0.12 -0.04 3.65 3.94 3krwA1 LEU 511 H 0.03 0.47 0.42 -0.55 8.37 8.75 3krwA1 LEU 511 HA -0.00 0.09 0.66 -0.75 4.35 4.34 3krwA1 LEU 511 HB2 -0.05 0.22 -0.19 -0.04 1.64 1.58 3krwA1 LEU 511 HB3 -0.06 -0.06 -0.05 -0.04 1.64 1.42 3krwA1 LEU 511 HG -0.02 -0.10 -0.37 -0.04 1.64 1.11 3krwA1 LEU 511 HD13 -0.01 -0.05 0.06 -0.04 0.93 0.88 3krwA1 LEU 511 HD23 -0.02 0.00 -0.09 -0.04 0.89 0.75 3krwA1 THR 512 H -0.02 0.28 0.17 -0.55 8.28 8.15 3krwA1 THR 512 HA -0.06 0.21 0.98 -0.75 4.39 4.77 3krwA1 THR 512 HB -0.08 0.01 0.16 -0.04 4.32 4.37 3krwA1 THR 512 HG23 -0.16 -0.01 -0.15 -0.04 1.22 0.85 3krwA1 ILE 513 H -0.13 0.62 0.17 -0.55 8.25 8.36 3krwA1 ILE 513 HA -0.01 0.11 0.65 -0.75 4.18 4.17 3krwA1 ILE 513 HB -0.04 -0.04 0.23 -0.04 1.89 2.00 3krwA1 ILE 513 HG12 -0.04 0.00 -0.22 -0.04 1.49 1.19 3krwA1 ILE 513 HG13 -0.00 0.16 -0.08 -0.04 1.21 1.24 3krwA1 ILE 513 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.81 3krwA1 ILE 513 HD13 -0.00 0.01 -0.14 -0.04 0.88 0.71 3krwA1 SER 514 H 0.02 0.23 0.23 -0.55 8.46 8.39 3krwA1 SER 514 HA 0.08 0.09 0.17 -0.75 4.49 4.08 3krwA1 SER 514 HB2 0.03 0.13 0.16 -0.04 3.95 4.23 3krwA1 SER 514 HB3 0.05 -0.03 0.22 -0.04 3.93 4.13 3krwA1 GLU 515 H 0.05 0.18 0.07 -0.55 8.60 8.36 3krwA1 GLU 515 HA 0.05 -0.02 0.41 -0.75 4.29 3.98 3krwA1 GLU 515 HB2 0.01 0.05 0.10 -0.04 2.09 2.21 3krwA1 GLU 515 HB3 0.03 0.06 0.17 -0.04 1.99 2.21 3krwA1 GLU 515 HG2 0.03 -0.04 0.09 -0.04 2.34 2.38 3krwA1 GLU 515 HG3 0.02 0.09 -0.05 -0.04 2.34 2.36 3krwA1 ARG 516 H 0.03 0.13 -0.40 -0.55 8.46 7.67 3krwA1 ARG 516 HA 0.01 0.07 0.55 -0.75 4.34 4.22 3krwA1 ARG 516 HB2 -0.02 0.16 0.22 -0.04 1.90 2.21 3krwA1 ARG 516 HB3 -0.01 -0.04 0.06 -0.04 1.80 1.76 3krwA1 ARG 516 HG2 0.02 -0.09 0.06 -0.04 1.67 1.61 3krwA1 ARG 516 HG3 0.01 0.14 0.13 -0.04 1.67 1.90 3krwA1 ARG 516 HD2 0.05 0.16 -0.12 -0.04 3.22 3.27 3krwA1 ARG 516 HD3 0.07 -0.10 -0.00 -0.04 3.22 3.14 3krwA1 TRP 517 H 0.15 0.59 0.11 -0.55 7.97 8.27 3krwA1 TRP 517 HA 0.01 0.01 0.51 -0.75 4.62 4.40 3krwA1 TRP 517 HB2 -0.16 0.04 0.10 -0.04 3.23 3.17 3krwA1 TRP 517 HB3 -0.04 0.08 0.15 -0.04 3.23 3.38 3krwA1 TRP 517 HD1 0.43 -0.01 -0.01 -0.04 7.22 7.59 3krwA1 TRP 517 HE1 0.16 0.01 -0.07 -0.04 10.20 10.25 3krwA1 TRP 517 HE3 0.01 0.03 -0.11 -0.04 7.59 7.48 3krwA1 TRP 517 HZ2 0.30 0.01 -0.09 -0.04 7.44 7.62 3krwA1 TRP 517 HZ3 0.07 -0.04 -0.07 -0.04 7.13 7.05 3krwA1 TRP 517 HH2 0.53 0.06 -0.01 -0.04 7.19 7.74 3krwA1 GLN 518 H 0.25 0.75 -0.01 -0.55 8.47 8.92 3krwA1 GLN 518 HA -0.46 0.01 0.38 -0.75 4.36 3.53 3krwA1 GLN 518 HB2 0.03 0.09 0.15 -0.04 2.15 2.38 3krwA1 GLN 518 HB3 -0.10 -0.17 0.04 -0.04 2.02 1.75 3krwA1 GLN 518 HG2 0.45 0.01 0.02 -0.04 2.40 2.84 3krwA1 GLN 518 HG3 0.32 0.17 -0.04 -0.04 2.39 2.79 3krwA1 GLN 518 HE21 0.24 0.02 -0.01 -0.04 6.97 7.18 3krwA1 GLN 518 HE22 0.22 0.07 -0.04 -0.04 7.69 7.90 3krwA1 GLN 519 H -0.07 0.56 -0.21 -0.55 8.47 8.20 3krwA1 GLN 519 HA -0.15 -0.02 0.48 -0.75 4.36 3.91 3krwA1 GLN 519 HB2 -0.06 0.06 0.18 -0.04 2.15 2.29 3krwA1 GLN 519 HB3 -0.05 0.08 0.19 -0.04 2.02 2.20 3krwA1 GLN 519 HG2 -0.05 0.02 -0.00 -0.04 2.40 2.32 3krwA1 GLN 519 HG3 -0.07 -0.00 -0.14 -0.04 2.39 2.13 3krwA1 GLN 519 HE21 -0.07 0.01 -0.00 -0.04 6.97 6.86 3krwA1 GLN 519 HE22 -0.07 0.02 -0.00 -0.04 7.69 7.59 3krwA1 GLU 520 H -0.10 0.66 -0.04 -0.55 8.60 8.58 3krwA1 GLU 520 HA -0.07 0.03 0.39 -0.75 4.29 3.89 3krwA1 GLU 520 HB2 0.12 0.02 0.11 -0.04 2.09 2.30 3krwA1 GLU 520 HB3 -0.13 0.12 0.22 -0.04 1.99 2.17 3krwA1 GLU 520 HG2 -0.05 -0.02 -0.33 -0.04 2.34 1.90 3krwA1 GLU 520 HG3 0.04 -0.02 -0.05 -0.04 2.34 2.28 3krwA1 VAL 521 H -0.54 0.65 -0.12 -0.55 8.24 7.68 3krwA1 VAL 521 HA -0.26 -0.08 0.33 -0.75 4.13 3.37 3krwA1 VAL 521 HB -0.91 0.11 0.13 -0.04 2.12 1.41 3krwA1 VAL 521 HG13 -0.61 -0.03 -0.12 -0.04 0.97 0.17 3krwA1 VAL 521 HG23 -1.18 0.03 0.00 -0.04 0.95 -0.24 3krwA1 ALA 522 H -0.37 0.60 -0.20 -0.55 8.40 7.88 3krwA1 ALA 522 HA -0.33 -0.10 0.35 -0.75 4.34 3.50 3krwA1 ALA 522 HB3 -0.25 0.02 0.11 -0.04 1.41 1.25 3krwA1 GLU 523 H -0.13 0.60 -0.16 -0.55 8.60 8.37 3krwA1 GLU 523 HA -0.04 0.08 0.54 -0.75 4.29 4.11 3krwA1 GLU 523 HB2 -0.05 -0.04 0.18 -0.04 2.09 2.14 3krwA1 GLU 523 HB3 -0.07 -0.04 0.08 -0.04 1.99 1.92 3krwA1 GLU 523 HG2 -0.09 0.25 0.11 -0.04 2.34 2.57 3krwA1 GLU 523 HG3 -0.06 -0.05 -0.06 -0.04 2.34 2.14 3krwA1 THR 524 H -0.05 0.25 -0.60 -0.55 8.28 7.33 3krwA1 THR 524 HA -0.01 0.17 0.85 -0.75 4.39 4.65 3krwA1 THR 524 HB -0.00 0.12 0.12 -0.04 4.32 4.52 3krwA1 THR 524 HG23 -0.04 -0.02 -0.22 -0.04 1.22 0.90 3krwA1 VAL 525 H 0.00 0.17 0.23 -0.55 8.24 8.09 3krwA1 VAL 525 HA 0.05 0.15 0.38 -0.75 4.13 3.95 3krwA1 VAL 525 HB 0.12 -0.05 0.15 -0.04 2.12 2.30 3krwA1 VAL 525 HG13 0.05 0.06 0.11 -0.04 0.97 1.14 3krwA1 VAL 525 HG23 0.15 -0.00 0.01 -0.04 0.95 1.07 3krwA1 PHE 526 H 0.08 0.55 -0.01 -0.55 8.34 8.40 3krwA1 PHE 526 HA -0.07 -0.02 0.23 -0.75 4.62 4.01 3krwA1 PHE 526 HB2 -0.43 0.01 -0.20 -0.04 3.15 2.49 3krwA1 PHE 526 HB3 -0.20 0.13 0.11 -0.04 3.06 3.06 3krwA1 PHE 526 HD2 -0.94 0.03 -0.07 -0.04 7.28 6.26 3krwA1 PHE 526 HE2 -0.72 0.01 -0.07 -0.04 7.38 6.56 3krwA1 PHE 526 HZ -0.10 0.01 -0.05 -0.04 7.32 7.13 3krwA1 ASP 527 H 0.07 0.27 -0.07 -0.55 8.40 8.12 3krwA1 ASP 527 HA -0.20 0.04 0.39 -0.75 4.63 4.10 3krwA1 ASP 527 HB2 0.02 0.09 0.12 -0.04 2.71 2.90 3krwA1 ASP 527 HB3 -0.01 0.02 -0.03 -0.04 2.70 2.64 3krwA1 THR 528 H 0.01 0.21 -0.21 -0.55 8.28 7.74 3krwA1 THR 528 HA -0.00 0.06 0.40 -0.75 4.39 4.09 3krwA1 THR 528 HB 0.02 -0.02 0.04 -0.04 4.32 4.32 3krwA1 THR 528 HG23 0.01 0.01 0.03 -0.04 1.22 1.23 3krwA1 ILE 529 H 0.08 0.65 0.04 -0.55 8.25 8.48 3krwA1 ILE 529 HA 0.05 0.02 0.46 -0.75 4.18 3.96 3krwA1 ILE 529 HB 0.39 0.05 0.06 -0.04 1.89 2.35 3krwA1 ILE 529 HG12 0.08 -0.00 0.06 -0.04 1.49 1.58 3krwA1 ILE 529 HG13 0.13 0.10 0.11 -0.04 1.21 1.52 3krwA1 ILE 529 HG23 0.02 -0.01 -0.09 -0.04 0.93 0.81 3krwA1 ILE 529 HD13 0.19 0.00 0.02 -0.04 0.88 1.05 3krwA1 ASN 530 H -0.01 0.57 -0.13 -0.55 8.53 8.41 3krwA1 ASN 530 HA 0.09 -0.01 0.48 -0.75 4.76 4.57 3krwA1 ASN 530 HB2 -0.20 0.21 0.16 -0.04 2.88 3.01 3krwA1 ASN 530 HB3 -0.05 -0.03 -0.05 -0.04 2.79 2.62 3krwA1 ASN 530 HD21 -1.09 -0.06 -0.06 -0.04 7.03 5.77 3krwA1 ASN 530 HD22 -0.66 0.03 -0.04 -0.04 7.74 7.02 3krwA1 ALA 531 H -0.02 0.40 -0.19 -0.55 8.40 8.05 3krwA1 ALA 531 HA 0.01 0.00 0.42 -0.75 4.34 4.02 3krwA1 ALA 531 HB3 0.00 0.05 0.13 -0.04 1.41 1.55 3krwA1 GLU 532 H 0.01 0.46 -0.10 -0.55 8.60 8.42 3krwA1 GLU 532 HA 0.00 0.02 0.46 -0.75 4.29 4.02 3krwA1 GLU 532 HB2 0.01 0.03 0.12 -0.04 2.09 2.20 3krwA1 GLU 532 HB3 0.01 0.08 0.22 -0.04 1.99 2.26 3krwA1 GLU 532 HG2 -0.01 -0.00 -0.18 -0.04 2.34 2.10 3krwA1 GLU 532 HG3 -0.00 -0.07 0.03 -0.04 2.34 2.26 3krwA1 THR 533 H -0.00 0.67 0.00 -0.55 8.28 8.40 3krwA1 THR 533 HA -0.02 0.02 0.63 -0.75 4.39 4.26 3krwA1 THR 533 HB -0.06 -0.04 0.10 -0.04 4.32 4.28 3krwA1 THR 533 HG23 -0.09 0.04 0.07 -0.04 1.22 1.20 3krwA1 ASP 534 H 0.01 0.57 -0.19 -0.55 8.40 8.24 3krwA1 ASP 534 HA 0.02 -0.02 0.54 -0.75 4.63 4.41 3krwA1 ASP 534 HB2 0.02 0.15 0.22 -0.04 2.71 3.05 3krwA1 ASP 534 HB3 0.02 -0.05 -0.02 -0.04 2.70 2.62 3krwA1 ARG 535 H 0.01 0.46 -0.25 -0.55 8.46 8.12 3krwA1 ARG 535 HA 0.01 0.03 0.48 -0.75 4.34 4.10 3krwA1 ARG 535 HB2 0.00 0.22 0.22 -0.04 1.90 2.31 3krwA1 ARG 535 HB3 0.00 -0.06 0.01 -0.04 1.80 1.71 3krwA1 ARG 535 HG2 0.01 -0.06 0.04 -0.04 1.67 1.62 3krwA1 ARG 535 HG3 0.01 0.20 0.09 -0.04 1.67 1.93 3krwA1 ARG 535 HD2 0.00 0.01 0.02 -0.04 3.22 3.22 3krwA1 ARG 535 HD3 0.00 -0.04 0.01 -0.04 3.22 3.16 3krwA1 LEU 536 H -0.00 0.41 -0.06 -0.55 8.37 8.17 3krwA1 LEU 536 HA -0.00 0.03 0.49 -0.75 4.35 4.12 3krwA1 LEU 536 HB2 -0.01 0.08 0.24 -0.04 1.64 1.91 3krwA1 LEU 536 HB3 -0.01 -0.05 0.03 -0.04 1.64 1.57 3krwA1 LEU 536 HG -0.01 0.05 0.09 -0.04 1.64 1.73 3krwA1 LEU 536 HD13 -0.02 0.00 -0.01 -0.04 0.93 0.86 3krwA1 LEU 536 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.85 3krwA1 GLU 537 H -0.00 0.68 -0.04 -0.55 8.60 8.69 3krwA1 GLU 537 HA 0.00 -0.04 0.34 -0.75 4.29 3.84 3krwA1 GLU 537 HB2 0.00 0.19 0.20 -0.04 2.09 2.44 3krwA1 GLU 537 HB3 0.00 -0.03 0.02 -0.04 1.99 1.94 3krwA1 GLU 537 HG2 0.00 -0.08 0.08 -0.04 2.34 2.30 3krwA1 GLU 537 HG3 -0.00 -0.05 0.07 -0.04 2.34 2.32 3krwA1 ALA 538 H 0.00 0.52 -0.26 -0.55 8.40 8.11 3krwA1 ALA 538 HA -0.00 0.01 0.58 -0.75 4.34 4.17 3krwA1 ALA 538 HB3 0.01 0.03 0.12 -0.04 1.41 1.52 3krwA1 ARG 539 H 0.00 0.54 -0.16 -0.55 8.46 8.29 3krwA1 ARG 539 HA 0.00 0.01 0.47 -0.75 4.34 4.07 3krwA1 ARG 539 HB2 0.00 0.14 0.29 -0.04 1.90 2.29 3krwA1 ARG 539 HB3 0.00 -0.07 0.01 -0.04 1.80 1.70 3krwA1 ARG 539 HG2 0.01 -0.07 0.05 -0.04 1.67 1.62 3krwA1 ARG 539 HG3 0.00 0.14 0.09 -0.04 1.67 1.86 3krwA1 ARG 539 HD2 0.00 0.00 -0.05 -0.04 3.22 3.13 3krwA1 ARG 539 HD3 0.00 -0.04 0.00 -0.04 3.22 3.15 3krwA1 LYS 540 H 0.00 0.72 0.06 -0.55 8.42 8.64 3krwA1 LYS 540 HA 0.01 0.03 0.46 -0.75 4.32 4.07 3krwA1 LYS 540 HB2 0.01 0.05 0.09 -0.04 1.87 1.98 3krwA1 LYS 540 HB3 0.01 0.06 0.09 -0.04 1.79 1.91 3krwA1 LYS 540 HG2 0.01 -0.01 -0.12 -0.04 1.46 1.30 3krwA1 LYS 540 HG3 0.02 -0.01 0.05 -0.04 1.46 1.48 3krwA1 LYS 540 HD2 0.02 0.02 -0.01 -0.04 1.69 1.67 3krwA1 LYS 540 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.62 3krwA1 LYS 540 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.94 3krwA1 LYS 540 HE3 0.03 0.02 -0.02 -0.04 2.99 2.99 3krwA1 LYS 541 H -0.00 0.43 -0.25 -0.55 8.42 8.04 3krwA1 LYS 541 HA -0.02 0.01 0.47 -0.75 4.32 4.02 3krwA1 LYS 541 HB2 -0.02 0.09 0.16 -0.04 1.87 2.06 3krwA1 LYS 541 HB3 -0.02 0.13 0.13 -0.04 1.79 1.99 3krwA1 LYS 541 HG2 -0.09 -0.03 -0.06 -0.04 1.46 1.25 3krwA1 LYS 541 HG3 -0.09 -0.04 0.04 -0.04 1.46 1.33 3krwA1 LYS 541 HD2 -0.04 -0.03 0.01 -0.04 1.69 1.59 3krwA1 LYS 541 HD3 -0.03 0.04 0.01 -0.04 1.68 1.65 3krwA1 LYS 541 HE2 -0.08 0.00 -0.03 -0.04 2.99 2.84 3krwA1 LYS 541 HE3 -0.12 -0.02 -0.01 -0.04 2.99 2.80 3krwA1 ALA 542 H -0.00 0.52 -0.13 -0.55 8.40 8.24 3krwA1 ALA 542 HA 0.01 0.02 0.57 -0.75 4.34 4.19 3krwA1 ALA 542 HB3 0.01 0.03 0.14 -0.04 1.41 1.55 3krwA1 LYS 543 H 0.01 0.66 -0.10 -0.55 8.42 8.45 3krwA1 LYS 543 HA 0.02 0.03 0.53 -0.75 4.32 4.14 3krwA1 LYS 543 HB2 0.01 0.06 0.13 -0.04 1.87 2.02 3krwA1 LYS 543 HB3 0.02 0.10 0.17 -0.04 1.79 2.04 3krwA1 LYS 543 HG2 0.02 -0.02 -0.09 -0.04 1.46 1.32 3krwA1 LYS 543 HG3 0.01 -0.03 0.04 -0.04 1.46 1.45 3krwA1 LYS 543 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 3krwA1 LYS 543 HD3 0.02 0.01 -0.03 -0.04 1.68 1.63 3krwA1 LYS 543 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 3krwA1 LYS 543 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 3krwA1 ASN 544 H 0.02 0.56 -0.12 -0.55 8.53 8.44 3krwA1 ASN 544 HA 0.05 0.06 0.53 -0.75 4.76 4.64 3krwA1 ASN 544 HB2 0.02 0.07 0.16 -0.04 2.88 3.09 3krwA1 ASN 544 HB3 0.09 -0.08 0.00 -0.04 2.79 2.76 3krwA1 ASN 544 HD21 0.02 -0.11 -0.05 -0.04 7.03 6.85 3krwA1 ASN 544 HD22 0.01 0.05 -0.21 -0.04 7.74 7.55 3krwA1 LYS 545 H 0.05 0.46 -0.27 -0.55 8.42 8.11 3krwA1 LYS 545 HA 0.44 -0.05 0.54 -0.75 4.32 4.50 3krwA1 LYS 545 HB2 0.04 0.17 0.19 -0.04 1.87 2.22 3krwA1 LYS 545 HB3 0.06 0.08 0.09 -0.04 1.79 1.97 3krwA1 LYS 545 HG2 0.18 -0.03 0.10 -0.04 1.46 1.67 3krwA1 LYS 545 HG3 0.14 -0.02 0.05 -0.04 1.46 1.59 3krwA1 LYS 545 HD2 0.04 -0.02 0.01 -0.04 1.69 1.68 3krwA1 LYS 545 HD3 0.05 0.03 -0.01 -0.04 1.68 1.70 3krwA1 LYS 545 HE2 0.07 0.00 0.01 -0.04 2.99 3.03 3krwA1 LYS 545 HE3 0.08 -0.02 0.01 -0.04 2.99 3.02 3krwA1 GLN 546 H 0.05 0.37 -0.25 -0.55 8.47 8.09 3krwA1 GLN 546 HA 0.03 0.05 0.64 -0.75 4.36 4.33 3krwA1 GLN 546 HB2 0.02 0.04 0.16 -0.04 2.15 2.33 3krwA1 GLN 546 HB3 0.02 0.16 0.13 -0.04 2.02 2.29 3krwA1 GLN 546 HG2 0.01 -0.01 -0.01 -0.04 2.40 2.36 3krwA1 GLN 546 HG3 0.01 -0.04 0.08 -0.04 2.39 2.40 3krwA1 GLN 546 HE21 0.01 -0.03 0.01 -0.04 6.97 6.91 3krwA1 GLN 546 HE22 0.01 -0.02 0.02 -0.04 7.69 7.66 3krwA1 LEU 547 H 0.04 0.28 -0.27 -0.55 8.37 7.87 3krwA1 LEU 547 HA 0.01 0.06 0.51 -0.75 4.35 4.18 3krwA1 LEU 547 HB2 0.03 0.09 0.13 -0.04 1.64 1.84 3krwA1 LEU 547 HB3 0.04 0.01 0.07 -0.04 1.64 1.71 3krwA1 LEU 547 HG 0.01 0.02 0.13 -0.04 1.64 1.76 3krwA1 LEU 547 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 3krwA1 LEU 547 HD23 0.02 -0.02 0.01 -0.04 0.89 0.85 3krwA1 GLY 548 H 0.01 0.18 -0.99 -0.55 8.43 7.09 3krwA1 GLY 548 HA2 -0.10 0.01 0.26 -0.51 4.01 3.67 3krwA1 GLY 548 HA3 -0.06 -0.02 0.35 -0.51 4.01 3.77 3krwA1 HIS 549 H 0.05 0.14 0.02 -0.55 8.41 8.08 3krwA1 HIS 549 HA 0.00 -0.02 0.11 -0.75 4.63 3.96 3krwA1 HIS 549 HB2 0.01 -0.02 -0.19 -0.04 3.26 3.01 3krwA1 HIS 549 HB3 0.01 -0.03 -0.29 -0.04 3.20 2.84 3krwA1 HIS 549 HD2 0.01 -0.06 -0.17 -0.04 6.97 6.70 3krwA1 HIS 549 HE1 0.01 0.00 0.01 -0.04 7.75 7.73 3krwA1 GLU 550 H 0.05 0.11 0.10 -0.55 8.60 8.32 3krwA1 GLU 550 HA 0.01 0.09 0.87 -0.75 4.29 4.50 3krwA1 GLU 550 HB2 0.02 -0.06 0.16 -0.04 2.09 2.17 3krwA1 GLU 550 HB3 0.03 0.02 0.05 -0.04 1.99 2.04 3krwA1 GLU 550 HG2 -0.01 0.08 0.06 -0.04 2.34 2.43 3krwA1 GLU 550 HG3 -0.00 0.06 0.07 -0.04 2.34 2.43 3krwA1 GLU 551 H 0.06 0.13 0.05 -0.55 8.60 8.29 3krwA1 GLU 551 HA 0.09 0.03 0.29 -0.75 4.29 3.94 3krwA1 GLU 551 HB2 0.05 0.04 0.05 -0.04 2.09 2.19 3krwA1 GLU 551 HB3 0.05 -0.09 0.11 -0.04 1.99 2.01 3krwA1 GLU 551 HG2 0.13 -0.02 -0.01 -0.04 2.34 2.40 3krwA1 GLU 551 HG3 0.15 0.09 0.01 -0.04 2.34 2.55 3krwA1 ASP 552 H 0.04 0.06 0.11 -0.55 8.40 8.06 3krwA1 ASP 552 HA 0.04 0.08 0.32 -0.75 4.63 4.31 3krwA1 ASP 552 HB2 0.03 0.02 0.14 -0.04 2.71 2.85 3krwA1 ASP 552 HB3 0.02 -0.21 0.07 -0.04 2.70 2.53 3krwA1 TYR 553 H 0.13 0.12 0.16 -0.55 8.29 8.15 3krwA1 TYR 553 HA -0.08 0.20 0.56 -0.75 4.56 4.48 3krwA1 TYR 553 HB2 -0.15 0.07 0.10 -0.04 3.06 3.04 3krwA1 TYR 553 HB3 -0.46 -0.06 0.04 -0.04 2.98 2.46 3krwA1 TYR 553 HD2 -0.69 0.00 -0.07 -0.04 7.15 6.35 3krwA1 TYR 553 HE2 -0.08 -0.01 -0.02 -0.04 6.85 6.70 3krwA1 ALA 554 H 0.03 -0.06 -0.23 -0.55 8.40 7.59 3krwA1 ALA 554 HA -0.05 0.12 0.48 -0.75 4.34 4.14 3krwA1 ALA 554 HB3 0.02 -0.00 -0.05 -0.04 1.41 1.34 3krwA1 LEU 555 H -0.00 0.04 -0.28 -0.55 8.37 7.57 3krwA1 LEU 555 HA 0.02 0.05 0.37 -0.75 4.35 4.04 3krwA1 LEU 555 HB2 0.01 0.10 0.03 -0.04 1.64 1.74 3krwA1 LEU 555 HB3 0.02 0.03 0.01 -0.04 1.64 1.66 3krwA1 LEU 555 HG 0.03 -0.12 0.03 -0.04 1.64 1.53 3krwA1 LEU 555 HD13 0.03 0.01 0.01 -0.04 0.93 0.94 3krwA1 LEU 555 HD23 0.05 -0.00 -0.09 -0.04 0.89 0.81 3krwA1 GLY 556 H 0.01 0.15 0.14 -0.55 8.43 8.18 3krwA1 GLY 556 HA2 0.00 -0.01 0.34 -0.51 4.01 3.83 3krwA1 GLY 556 HA3 -0.01 0.15 0.57 -0.51 4.01 4.21 3krwA1 LYS 557 H 0.02 0.20 -0.28 -0.55 8.42 7.81 3krwA1 LYS 557 HA 0.03 0.18 0.59 -0.75 4.32 4.37 3krwA1 LYS 557 HB2 0.19 0.04 0.04 -0.04 1.87 2.09 3krwA1 LYS 557 HB3 0.18 -0.14 0.11 -0.04 1.79 1.91 3krwA1 LYS 557 HG2 -0.06 -0.02 -0.13 -0.04 1.46 1.22 3krwA1 LYS 557 HG3 -0.05 0.04 -0.34 -0.04 1.46 1.07 3krwA1 LYS 557 HD2 -0.06 0.10 -0.02 -0.04 1.69 1.68 3krwA1 LYS 557 HD3 -0.09 -0.12 -0.03 -0.04 1.68 1.40 3krwA1 LYS 557 HE2 -0.27 -0.09 -0.04 -0.04 2.99 2.54 3krwA1 LYS 557 HE3 -0.28 0.09 -0.06 -0.04 2.99 2.70 3krwA1 ASP 558 H 0.23 0.12 0.05 -0.55 8.40 8.25 3krwA1 ASP 558 HA 0.06 0.26 0.81 -0.75 4.63 5.01 3krwA1 ASP 558 HB2 0.08 0.04 0.17 -0.04 2.71 2.95 3krwA1 ASP 558 HB3 0.07 0.04 -0.00 -0.04 2.70 2.76 3krwA1 CYS 559 H 0.01 0.15 -0.21 -0.55 8.50 7.90 3krwA1 CYS 559 HA -0.55 0.00 0.44 -0.75 4.58 3.72 3krwA1 CYS 559 HB2 -0.37 -0.00 0.05 -0.04 2.97 2.61 3krwA1 CYS 559 HB3 -0.05 0.03 0.01 -0.04 2.97 2.92 3krwA1 ILE 560 H -0.10 0.53 0.47 -0.55 8.25 8.59 3krwA1 ILE 560 HA -0.03 0.07 0.52 -0.75 4.18 3.99 3krwA1 ILE 560 HB -0.01 0.07 0.14 -0.04 1.89 2.04 3krwA1 ILE 560 HG12 0.01 -0.02 0.00 -0.04 1.49 1.44 3krwA1 ILE 560 HG13 0.03 0.04 0.03 -0.04 1.21 1.26 3krwA1 ILE 560 HG23 -0.07 -0.01 -0.14 -0.04 0.93 0.67 3krwA1 ILE 560 HD13 0.07 -0.00 -0.20 -0.04 0.88 0.70 3krwA1 MET 561 H -0.06 0.29 0.24 -0.55 8.47 8.39 3krwA1 MET 561 HA -0.11 0.12 0.19 -0.75 4.52 3.97 3krwA1 MET 561 HB2 -0.33 -0.04 0.06 -0.04 2.15 1.80 3krwA1 MET 561 HB3 -0.23 0.21 -0.03 -0.04 2.03 1.94 3krwA1 MET 561 HG2 -0.50 -0.02 -0.17 -0.04 2.63 1.90 3krwA1 MET 561 HG3 -0.81 -0.05 -0.34 -0.04 2.56 1.31 3krwA1 MET 561 HE3 -1.23 -0.00 -0.24 -0.04 2.10 0.59 3krwA1 HIS 562 H -0.40 0.27 0.11 -0.55 8.41 7.85 3krwA1 HIS 562 HA 0.17 0.10 0.62 -0.75 4.63 4.76 3krwA1 HIS 562 HB2 -0.19 0.15 0.14 -0.04 3.26 3.33 3krwA1 HIS 562 HB3 0.13 0.01 -0.11 -0.04 3.20 3.18 3krwA1 HIS 562 HD2 0.09 0.06 -0.26 -0.04 6.97 6.82 3krwA1 HIS 562 HE1 0.14 -0.03 -0.01 -0.04 7.75 7.81 3krwA1 GLY 563 H -0.39 0.52 0.30 -0.55 8.43 8.31 3krwA1 GLY 563 HA2 -0.61 -0.03 0.35 -0.51 4.01 3.21 3krwA1 GLY 563 HA3 -0.04 0.11 0.49 -0.51 4.01 4.05 3krwA1 TYR 564 H 0.04 0.06 0.15 -0.55 8.29 7.98 3krwA1 TYR 564 HA -0.00 0.17 0.60 -0.75 4.56 4.57 3krwA1 TYR 564 HB2 0.03 -0.06 0.11 -0.04 3.06 3.10 3krwA1 TYR 564 HB3 0.03 0.08 0.01 -0.04 2.98 3.05 3krwA1 TYR 564 HD2 0.15 0.00 -0.06 -0.04 7.15 7.20 3krwA1 TYR 564 HE2 0.15 -0.01 -0.05 -0.04 6.85 6.90 3krwA1 MET 565 H 0.23 0.71 0.51 -0.55 8.47 9.37 3krwA1 MET 565 HA -0.15 0.06 0.51 -0.75 4.52 4.19 3krwA1 MET 565 HB2 -0.85 -0.02 -0.03 -0.04 2.15 1.21 3krwA1 MET 565 HB3 -0.68 0.01 0.07 -0.04 2.03 1.39 3krwA1 MET 565 HG2 -0.60 0.08 0.13 -0.04 2.63 2.20 3krwA1 MET 565 HG3 -0.60 0.14 0.01 -0.04 2.56 2.07 3krwA1 MET 565 HE3 -0.84 -0.01 -0.12 -0.04 2.10 1.09 3krwA1 SER 566 H -0.16 0.44 0.27 -0.55 8.46 8.46 3krwA1 SER 566 HA 0.10 0.23 1.02 -0.75 4.49 5.08 3krwA1 SER 566 HB2 -0.16 -0.07 0.03 -0.04 3.95 3.72 3krwA1 SER 566 HB3 0.25 0.09 -0.12 -0.04 3.93 4.10 3krwA1 LYS 567 H 0.04 0.63 0.27 -0.55 8.42 8.81 3krwA1 LYS 567 HA -0.33 0.29 0.83 -0.75 4.32 4.37 3krwA1 LYS 567 HB2 -0.54 -0.10 0.13 -0.04 1.87 1.32 3krwA1 LYS 567 HB3 -0.22 0.00 0.02 -0.04 1.79 1.55 3krwA1 LYS 567 HG2 -0.07 0.17 0.03 -0.04 1.46 1.55 3krwA1 LYS 567 HG3 -0.12 -0.02 -0.26 -0.04 1.46 1.02 3krwA1 LYS 567 HD2 -0.13 -0.03 -0.06 -0.04 1.69 1.43 3krwA1 LYS 567 HD3 -0.37 0.01 -0.10 -0.04 1.68 1.17 3krwA1 LYS 567 HE2 0.06 0.02 -0.12 -0.04 2.99 2.90 3krwA1 LYS 567 HE3 0.05 0.01 -0.10 -0.04 2.99 2.90 3krwA1 MET 568 H -0.47 0.06 0.16 -0.55 8.47 7.67 3krwA1 MET 568 HA -0.32 0.17 0.78 -0.75 4.52 4.40 3krwA1 MET 568 HB2 -0.93 0.08 -0.36 -0.04 2.15 0.91 3krwA1 MET 568 HB3 -0.54 -0.05 0.05 -0.04 2.03 1.44 3krwA1 MET 568 HG2 -0.51 -0.03 -0.21 -0.04 2.63 1.85 3krwA1 MET 568 HG3 -1.03 0.16 -1.06 -0.04 2.56 0.58 3krwA1 MET 568 HE3 -0.32 -0.02 -0.04 -0.04 2.10 1.68 3krwA1 TRP 576 HA -0.08 0.16 0.45 -0.75 4.62 4.39 3krwA1 TRP 576 HB2 -0.05 -0.04 0.04 -0.04 3.23 3.14 3krwA1 TRP 576 HB3 -0.07 -0.07 -0.11 -0.04 3.23 2.94 3krwA1 TRP 576 HD1 -0.05 -0.01 -0.01 -0.04 7.22 7.11 3krwA1 TRP 576 HE1 -0.06 -0.00 -0.07 -0.04 10.20 10.03 3krwA1 TRP 576 HE3 -0.13 0.04 -0.23 -0.04 7.59 7.23 3krwA1 TRP 576 HZ2 -0.08 -0.01 -0.11 -0.04 7.44 7.20 3krwA1 TRP 576 HZ3 -0.20 0.09 -0.26 -0.04 7.13 6.72 3krwA1 TRP 576 HH2 -0.13 -0.02 -0.25 -0.04 7.19 6.75 3krwA1 GLN 577 H 0.16 0.46 0.10 -0.55 8.47 8.66 3krwA1 GLN 577 HA 0.09 0.14 0.90 -0.75 4.36 4.73 3krwA1 GLN 577 HB2 0.01 -0.08 -0.03 -0.04 2.15 2.01 3krwA1 GLN 577 HB3 0.05 0.01 -0.06 -0.04 2.02 1.98 3krwA1 GLN 577 HG2 0.04 0.03 -0.10 -0.04 2.40 2.33 3krwA1 GLN 577 HG3 0.01 0.07 -0.61 -0.04 2.39 1.82 3krwA1 GLN 577 HE21 0.01 -0.03 -0.09 -0.04 6.97 6.81 3krwA1 GLN 577 HE22 -0.00 0.05 -0.12 -0.04 7.69 7.58 3krwA1 ARG 578 H 0.08 0.18 0.11 -0.55 8.46 8.28 3krwA1 ARG 578 HA 0.11 0.12 0.63 -0.75 4.34 4.45 3krwA1 ARG 578 HB2 0.04 0.02 0.08 -0.04 1.90 2.00 3krwA1 ARG 578 HB3 0.07 -0.02 0.12 -0.04 1.80 1.93 3krwA1 ARG 578 HG2 0.10 -0.05 -0.09 -0.04 1.67 1.59 3krwA1 ARG 578 HG3 0.12 0.07 0.00 -0.04 1.67 1.82 3krwA1 ARG 578 HD2 -0.05 0.02 -0.08 -0.04 3.22 3.06 3krwA1 ARG 578 HD3 -0.08 0.02 -0.03 -0.04 3.22 3.08 3krwA1 ARG 579 H 0.22 0.76 0.53 -0.55 8.46 9.42 3krwA1 ARG 579 HA 0.16 0.12 0.83 -0.75 4.34 4.69 3krwA1 ARG 579 HB2 -0.13 -0.05 -0.05 -0.04 1.90 1.63 3krwA1 ARG 579 HB3 -0.03 0.04 -0.04 -0.04 1.80 1.73 3krwA1 ARG 579 HG2 0.06 0.03 -0.80 -0.04 1.67 0.93 3krwA1 ARG 579 HG3 -0.01 -0.06 -0.21 -0.04 1.67 1.34 3krwA1 ARG 579 HD2 0.18 -0.03 -0.39 -0.04 3.22 2.94 3krwA1 ARG 579 HD3 0.12 0.10 0.13 -0.04 3.22 3.52 3krwA1 TYR 580 H 0.14 0.47 0.25 -0.55 8.29 8.59 3krwA1 TYR 580 HA -0.13 0.07 0.65 -0.75 4.56 4.40 3krwA1 TYR 580 HB2 -0.29 -0.01 0.01 -0.04 3.06 2.73 3krwA1 TYR 580 HB3 -0.14 -0.01 0.06 -0.04 2.98 2.84 3krwA1 TYR 580 HD2 -1.36 0.00 -0.22 -0.04 7.15 5.53 3krwA1 TYR 580 HE2 -0.42 -0.04 -0.07 -0.04 6.85 6.28 3krwA1 PHE 581 H -0.20 0.67 0.31 -0.55 8.34 8.56 3krwA1 PHE 581 HA 0.18 0.26 0.86 -0.75 4.62 5.16 3krwA1 PHE 581 HB2 -0.28 0.05 0.09 -0.04 3.15 2.98 3krwA1 PHE 581 HB3 -0.00 -0.01 -0.04 -0.04 3.06 2.97 3krwA1 PHE 581 HD2 -0.03 0.08 -0.05 -0.04 7.28 7.23 3krwA1 PHE 581 HE2 -0.21 0.04 -0.19 -0.04 7.38 6.97 3krwA1 PHE 581 HZ -0.48 -0.05 -0.20 -0.04 7.32 6.55 3krwA1 TYR 582 H 0.51 0.56 0.15 -0.55 8.29 8.96 3krwA1 TYR 582 HA 0.32 0.17 0.79 -0.75 4.56 5.08 3krwA1 TYR 582 HB2 0.47 -0.07 0.10 -0.04 3.06 3.52 3krwA1 TYR 582 HB3 0.07 0.03 -0.04 -0.04 2.98 2.99 3krwA1 TYR 582 HD2 0.17 0.00 -0.18 -0.04 7.15 7.09 3krwA1 TYR 582 HE2 0.02 -0.05 -0.12 -0.04 6.85 6.67 3krwA1 LEU 583 H 0.30 0.65 0.27 -0.55 8.37 9.04 3krwA1 LEU 583 HA 0.40 0.14 1.04 -0.75 4.35 5.17 3krwA1 LEU 583 HB2 0.65 -0.03 0.02 -0.04 1.64 2.24 3krwA1 LEU 583 HB3 0.15 -0.06 0.17 -0.04 1.64 1.86 3krwA1 LEU 583 HG 0.13 -0.05 -0.28 -0.04 1.64 1.40 3krwA1 LEU 583 HD13 0.28 0.04 0.01 -0.04 0.93 1.22 3krwA1 LEU 583 HD23 0.15 0.02 -0.16 -0.04 0.89 0.86 3krwA1 PHE 584 H 0.44 0.73 0.47 -0.55 8.34 9.43 3krwA1 PHE 584 HA 0.12 0.13 0.85 -0.75 4.62 4.97 3krwA1 PHE 584 HB2 0.12 0.01 0.12 -0.04 3.15 3.36 3krwA1 PHE 584 HB3 0.08 -0.01 0.12 -0.04 3.06 3.21 3krwA1 PHE 584 HD2 0.13 0.05 -0.12 -0.04 7.28 7.29 3krwA1 PHE 584 HE2 0.09 -0.04 -0.07 -0.04 7.38 7.32 3krwA1 PHE 584 HZ -0.20 0.12 -0.07 -0.04 7.32 7.13 3krwA1 PRO 585 HA 0.12 0.12 0.37 -0.51 4.44 4.55 3krwA1 PRO 585 HB2 0.10 -0.01 0.05 -0.04 2.28 2.38 3krwA1 PRO 585 HB3 0.08 0.06 0.13 -0.04 2.02 2.25 3krwA1 PRO 585 HG2 0.11 0.01 0.14 -0.04 2.03 2.25 3krwA1 PRO 585 HG3 0.10 0.11 0.15 -0.04 2.03 2.35 3krwA1 PRO 585 HD2 0.28 -0.00 0.21 -0.04 3.68 4.13 3krwA1 PRO 585 HD3 0.27 0.37 0.31 -0.04 3.65 4.57 3krwA1 ASN 586 H 0.17 0.03 -0.27 -0.55 8.53 7.91 3krwA1 ASN 586 HA 0.10 0.23 0.88 -0.75 4.76 5.21 3krwA1 ASN 586 HB2 0.05 -0.00 0.14 -0.04 2.88 3.03 3krwA1 ASN 586 HB3 0.06 0.04 -0.04 -0.04 2.79 2.81 3krwA1 ASN 586 HD21 -0.03 0.01 -0.06 -0.04 7.03 6.91 3krwA1 ASN 586 HD22 0.01 0.03 -0.01 -0.04 7.74 7.73 3krwA1 ARG 587 H 0.22 0.40 -0.07 -0.55 8.46 8.46 3krwA1 ARG 587 HA 0.15 0.03 0.72 -0.75 4.34 4.49 3krwA1 ARG 587 HB2 0.08 0.01 -0.06 -0.04 1.90 1.89 3krwA1 ARG 587 HB3 0.05 0.10 -0.31 -0.04 1.80 1.60 3krwA1 ARG 587 HG2 0.13 -0.15 -0.10 -0.04 1.67 1.51 3krwA1 ARG 587 HG3 0.17 0.01 -0.27 -0.04 1.67 1.54 3krwA1 ARG 587 HD2 -0.07 0.03 -0.14 -0.04 3.22 3.00 3krwA1 ARG 587 HD3 -0.09 0.01 -0.15 -0.04 3.22 2.95 3krwA1 LEU 588 H 0.23 0.74 0.28 -0.55 8.37 9.07 3krwA1 LEU 588 HA 0.44 0.19 1.07 -0.75 4.35 5.30 3krwA1 LEU 588 HB2 0.34 0.01 -0.06 -0.04 1.64 1.89 3krwA1 LEU 588 HB3 0.36 -0.00 0.18 -0.04 1.64 2.14 3krwA1 LEU 588 HG 0.72 0.06 -0.20 -0.04 1.64 2.17 3krwA1 LEU 588 HD13 0.46 0.02 -0.17 -0.04 0.93 1.20 3krwA1 LEU 588 HD23 0.18 -0.01 -0.10 -0.04 0.89 0.92 3krwA1 GLU 589 H 0.48 0.43 0.27 -0.55 8.60 9.24 3krwA1 GLU 589 HA -0.10 0.10 0.78 -0.75 4.29 4.32 3krwA1 GLU 589 HB2 0.40 -0.03 0.10 -0.04 2.09 2.52 3krwA1 GLU 589 HB3 -0.01 0.06 0.19 -0.04 1.99 2.19 3krwA1 GLU 589 HG2 -0.01 -0.02 -0.06 -0.04 2.34 2.21 3krwA1 GLU 589 HG3 0.26 -0.05 -0.01 -0.04 2.34 2.50 3krwA1 TRP 590 H -0.50 0.52 0.32 -0.55 7.97 7.77 3krwA1 TRP 590 HA -0.13 0.22 0.46 -0.75 4.62 4.42 3krwA1 TRP 590 HB2 -0.76 0.00 -0.11 -0.04 3.23 2.32 3krwA1 TRP 590 HB3 -1.25 0.08 -0.09 -0.04 3.23 1.93 3krwA1 TRP 590 HD1 -0.12 0.01 -0.35 -0.04 7.22 6.72 3krwA1 TRP 590 HE1 0.02 0.01 -0.14 -0.04 10.20 10.06 3krwA1 TRP 590 HE3 0.10 0.13 -0.49 -0.04 7.59 7.29 3krwA1 TRP 590 HZ2 0.01 0.02 -0.10 -0.04 7.44 7.33 3krwA1 TRP 590 HZ3 -0.01 0.05 -0.13 -0.04 7.13 6.99 3krwA1 TRP 590 HH2 -0.30 0.07 -0.29 -0.04 7.19 6.63 3krwA1 ARG 591 H 0.12 0.52 0.28 -0.55 8.46 8.84 3krwA1 ARG 591 HA 0.01 0.08 0.87 -0.75 4.34 4.54 3krwA1 ARG 591 HB2 -0.01 0.26 0.06 -0.04 1.90 2.17 3krwA1 ARG 591 HB3 -0.06 -0.07 -0.12 -0.04 1.80 1.51 3krwA1 ARG 591 HG2 0.28 0.01 0.02 -0.04 1.67 1.95 3krwA1 ARG 591 HG3 0.11 -0.10 -0.15 -0.04 1.67 1.48 3krwA1 ARG 591 HD2 -0.02 0.32 0.01 -0.04 3.22 3.49 3krwA1 ARG 591 HD3 -0.02 -0.07 0.00 -0.04 3.22 3.09 3krwA1 GLY 592 H 0.04 0.15 0.13 -0.55 8.43 8.21 3krwA1 GLY 592 HA2 0.11 0.19 0.87 -0.51 4.01 4.66 3krwA1 GLY 592 HA3 0.07 0.07 0.31 -0.51 4.01 3.94 3krwA1 GLU 593 H 0.08 0.19 0.10 -0.55 8.60 8.43 3krwA1 GLU 593 HA 0.06 0.06 0.33 -0.75 4.29 3.98 3krwA1 GLU 593 HB2 0.06 0.01 0.22 -0.04 2.09 2.35 3krwA1 GLU 593 HB3 0.06 0.05 0.08 -0.04 1.99 2.14 3krwA1 GLU 593 HG2 0.15 -0.01 0.07 -0.04 2.34 2.51 3krwA1 GLU 593 HG3 0.12 0.02 0.03 -0.04 2.34 2.47 3krwA1 GLY 594 H 0.01 0.39 0.29 -0.55 8.43 8.57 3krwA1 GLY 594 HA2 0.01 0.03 0.33 -0.51 4.01 3.87 3krwA1 GLY 594 HA3 0.01 0.05 0.51 -0.51 4.01 4.07 3krwA1 GLU 595 H -0.01 0.15 0.11 -0.55 8.60 8.31 3krwA1 GLU 595 HA -0.03 0.22 0.78 -0.75 4.29 4.51 3krwA1 GLU 595 HB2 -0.03 -0.01 0.11 -0.04 2.09 2.12 3krwA1 GLU 595 HB3 -0.02 -0.04 -0.03 -0.04 1.99 1.86 3krwA1 GLU 595 HG2 -0.06 0.40 -0.07 -0.04 2.34 2.57 3krwA1 GLU 595 HG3 -0.03 -0.04 -0.01 -0.04 2.34 2.23 3krwA1 ALA 596 H -0.07 0.10 0.15 -0.55 8.40 8.03 3krwA1 ALA 596 HA -0.27 0.11 0.60 -0.75 4.34 4.02 3krwA1 ALA 596 HB3 -0.14 0.02 0.08 -0.04 1.41 1.32 3krwA1 PRO 597 HA -0.18 0.04 0.36 -0.51 4.44 4.15 3krwA1 PRO 597 HB2 -0.21 0.01 0.11 -0.04 2.28 2.14 3krwA1 PRO 597 HB3 -0.18 0.04 0.00 -0.04 2.02 1.84 3krwA1 PRO 597 HG2 -0.60 0.02 0.00 -0.04 2.03 1.42 3krwA1 PRO 597 HG3 -0.14 0.02 -0.09 -0.04 2.03 1.78 3krwA1 PRO 597 HD2 -1.21 0.11 0.15 -0.04 3.68 2.69 3krwA1 PRO 597 HD3 -0.77 0.12 0.20 -0.04 3.65 3.17 3krwA1 GLN 598 H -0.19 0.14 0.25 -0.55 8.47 8.13 3krwA1 GLN 598 HA -0.15 0.18 0.84 -0.75 4.36 4.48 3krwA1 GLN 598 HB2 -0.09 -0.04 0.15 -0.04 2.15 2.13 3krwA1 GLN 598 HB3 -0.09 -0.02 0.21 -0.04 2.02 2.08 3krwA1 GLN 598 HG2 -0.09 0.06 -0.14 -0.04 2.40 2.19 3krwA1 GLN 598 HG3 -0.08 0.13 0.01 -0.04 2.39 2.41 3krwA1 GLN 598 HE21 -0.03 -0.03 0.01 -0.04 6.97 6.88 3krwA1 GLN 598 HE22 -0.05 0.01 0.02 -0.04 7.69 7.63 3krwA1 SER 599 H -0.46 0.26 -0.02 -0.55 8.46 7.68 3krwA1 SER 599 HA -0.41 0.12 0.65 -0.75 4.49 4.10 3krwA1 SER 599 HB2 -1.32 0.03 -0.02 -0.04 3.95 2.59 3krwA1 SER 599 HB3 -0.64 0.00 0.03 -0.04 3.93 3.27 3krwA1 LEU 600 H -0.61 0.30 0.19 -0.55 8.37 7.70 3krwA1 LEU 600 HA -1.12 0.19 0.54 -0.75 4.35 3.20 3krwA1 LEU 600 HB2 -0.11 -0.06 -0.11 -0.04 1.64 1.32 3krwA1 LEU 600 HB3 -0.32 0.10 -0.28 -0.04 1.64 1.10 3krwA1 LEU 600 HG -0.20 -0.03 -0.19 -0.04 1.64 1.18 3krwA1 LEU 600 HD13 -0.05 0.00 -0.53 -0.04 0.93 0.31 3krwA1 LEU 600 HD23 -0.11 0.01 -0.18 -0.04 0.89 0.57 3krwA1 LEU 601 H 0.14 0.46 0.17 -0.55 8.37 8.59 3krwA1 LEU 601 HA 0.04 0.09 0.73 -0.75 4.35 4.46 3krwA1 LEU 601 HB2 0.19 0.02 -0.12 -0.04 1.64 1.68 3krwA1 LEU 601 HB3 0.23 0.02 0.09 -0.04 1.64 1.93 3krwA1 LEU 601 HG 0.02 0.08 -0.06 -0.04 1.64 1.64 3krwA1 LEU 601 HD13 -0.16 -0.01 -0.01 -0.04 0.93 0.71 3krwA1 LEU 601 HD23 -0.05 -0.01 -0.13 -0.04 0.89 0.67 3krwA1 THR 602 H 0.03 0.14 0.12 -0.55 8.28 8.02 3krwA1 THR 602 HA 0.07 0.12 0.72 -0.75 4.39 4.56 3krwA1 THR 602 HB 0.04 0.03 0.16 -0.04 4.32 4.51 3krwA1 THR 602 HG23 0.01 0.03 0.01 -0.04 1.22 1.23 3krwA1 MET 603 H 0.10 0.61 0.09 -0.55 8.47 8.72 3krwA1 MET 603 HA 0.13 0.08 0.35 -0.75 4.52 4.33 3krwA1 MET 603 HB2 0.11 0.03 0.08 -0.04 2.15 2.33 3krwA1 MET 603 HB3 0.16 0.04 -0.01 -0.04 2.03 2.18 3krwA1 MET 603 HG2 0.16 -0.16 -0.52 -0.04 2.63 2.07 3krwA1 MET 603 HG3 0.15 0.33 -0.18 -0.04 2.56 2.82 3krwA1 MET 603 HE3 0.20 -0.03 -0.36 -0.04 2.10 1.87 3krwA1 GLU 604 H 0.06 0.09 -0.09 -0.55 8.60 8.12 3krwA1 GLU 604 HA 0.07 0.18 0.37 -0.75 4.29 4.15 3krwA1 GLU 604 HB2 0.04 0.07 0.06 -0.04 2.09 2.22 3krwA1 GLU 604 HB3 0.05 0.02 0.05 -0.04 1.99 2.07 3krwA1 GLU 604 HG2 0.03 -0.18 -0.00 -0.04 2.34 2.15 3krwA1 GLU 604 HG3 0.02 0.02 -0.18 -0.04 2.34 2.16 3krwA1 GLU 605 H 0.03 0.10 -0.50 -0.55 8.60 7.68 3krwA1 GLU 605 HA 0.00 0.10 0.60 -0.75 4.29 4.23 3krwA1 GLU 605 HB2 0.01 0.20 0.06 -0.04 2.09 2.31 3krwA1 GLU 605 HB3 -0.01 -0.15 0.04 -0.04 1.99 1.83 3krwA1 GLU 605 HG2 0.00 -0.00 0.05 -0.04 2.34 2.35 3krwA1 GLU 605 HG3 0.01 -0.01 -0.02 -0.04 2.34 2.28 3krwA1 ILE 606 H -0.02 0.38 -0.33 -0.55 8.25 7.74 3krwA1 ILE 606 HA -0.09 0.00 0.25 -0.75 4.18 3.59 3krwA1 ILE 606 HB -0.15 0.18 0.13 -0.04 1.89 2.01 3krwA1 ILE 606 HG12 -0.01 -0.06 -0.14 -0.04 1.49 1.24 3krwA1 ILE 606 HG13 0.01 0.01 -0.05 -0.04 1.21 1.14 3krwA1 ILE 606 HG23 -0.42 -0.02 -0.33 -0.04 0.93 0.12 3krwA1 ILE 606 HD13 0.11 -0.02 -0.10 -0.04 0.88 0.83 3krwA1 GLN 607 H -0.12 0.68 0.39 -0.55 8.47 8.87 3krwA1 GLN 607 HA -0.11 0.13 0.63 -0.75 4.36 4.25 3krwA1 GLN 607 HB2 -0.05 0.00 0.14 -0.04 2.15 2.19 3krwA1 GLN 607 HB3 -0.04 -0.05 0.01 -0.04 2.02 1.90 3krwA1 GLN 607 HG2 -0.03 0.01 -0.03 -0.04 2.40 2.30 3krwA1 GLN 607 HG3 -0.04 0.04 -0.18 -0.04 2.39 2.18 3krwA1 GLN 607 HE21 -0.00 -0.03 -0.01 -0.04 6.97 6.89 3krwA1 GLN 607 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 3krwA1 SER 608 H -0.14 0.18 0.23 -0.55 8.46 8.18 3krwA1 SER 608 HA -0.11 0.14 0.55 -0.75 4.49 4.32 3krwA1 SER 608 HB2 0.03 0.01 0.02 -0.04 3.95 3.97 3krwA1 SER 608 HB3 0.00 0.13 -0.21 -0.04 3.93 3.81 3krwA1 VAL 609 H 0.10 0.25 0.10 -0.55 8.24 8.14 3krwA1 VAL 609 HA 0.04 0.14 0.86 -0.75 4.13 4.42 3krwA1 VAL 609 HB 0.15 0.04 0.15 -0.04 2.12 2.43 3krwA1 VAL 609 HG13 0.10 0.01 -0.09 -0.04 0.97 0.94 3krwA1 VAL 609 HG23 0.15 -0.01 -0.21 -0.04 0.95 0.85 3krwA1 GLU 610 H 0.03 0.40 0.11 -0.55 8.60 8.60 3krwA1 GLU 610 HA 0.04 0.21 0.89 -0.75 4.29 4.67 3krwA1 GLU 610 HB2 0.02 0.07 0.02 -0.04 2.09 2.16 3krwA1 GLU 610 HB3 0.02 0.01 0.07 -0.04 1.99 2.05 3krwA1 GLU 610 HG2 0.03 -0.09 -0.37 -0.04 2.34 1.87 3krwA1 GLU 610 HG3 0.02 0.02 -0.08 -0.04 2.34 2.25 3krwA1 GLU 611 H 0.03 0.22 0.19 -0.55 8.60 8.49 3krwA1 GLU 611 HA 0.02 0.37 1.14 -0.75 4.29 5.05 3krwA1 GLU 611 HB2 0.02 0.00 0.03 -0.04 2.09 2.10 3krwA1 GLU 611 HB3 0.03 0.02 -0.03 -0.04 1.99 1.96 3krwA1 GLU 611 HG2 0.02 -0.01 0.14 -0.04 2.34 2.44 3krwA1 GLU 611 HG3 0.02 0.02 -0.00 -0.04 2.34 2.34 3krwA1 THR 612 H 0.01 0.63 0.28 -0.55 8.28 8.65 3krwA1 THR 612 HA 0.01 0.14 0.78 -0.75 4.39 4.56 3krwA1 THR 612 HB 0.01 0.01 -0.01 -0.04 4.32 4.30 3krwA1 THR 612 HG23 0.01 -0.01 -0.24 -0.04 1.22 0.94 3krwA1 GLN 613 H 0.01 0.15 0.13 -0.55 8.47 8.21 3krwA1 GLN 613 HA 0.01 0.27 0.56 -0.75 4.36 4.45 3krwA1 GLN 613 HB2 0.01 0.01 0.10 -0.04 2.15 2.23 3krwA1 GLN 613 HB3 0.00 -0.13 -0.07 -0.04 2.02 1.78 3krwA1 GLN 613 HG2 0.00 -0.03 -0.11 -0.04 2.40 2.23 3krwA1 GLN 613 HG3 0.00 0.03 -0.04 -0.04 2.39 2.33 3krwA1 GLN 613 HE21 -0.02 0.01 -0.34 -0.04 6.97 6.58 3krwA1 GLN 613 HE22 -0.00 -0.03 -0.29 -0.04 7.69 7.32 3krwA1 ILE 614 H 0.03 0.63 0.17 -0.55 8.25 8.53 3krwA1 ILE 614 HA 0.05 0.11 0.64 -0.75 4.18 4.23 3krwA1 ILE 614 HB 0.22 0.05 0.08 -0.04 1.89 2.20 3krwA1 ILE 614 HG12 0.07 0.06 -0.05 -0.04 1.49 1.52 3krwA1 ILE 614 HG13 0.10 -0.02 -0.45 -0.04 1.21 0.80 3krwA1 ILE 614 HG23 0.22 0.01 -0.15 -0.04 0.93 0.97 3krwA1 ILE 614 HD13 0.19 -0.00 -0.14 -0.04 0.88 0.89 3krwA1 LYS 615 H 0.03 0.17 0.01 -0.55 8.42 8.07 3krwA1 LYS 615 HA 0.01 0.02 0.30 -0.75 4.32 3.90 3krwA1 LYS 615 HB2 0.05 0.18 -0.01 -0.04 1.87 2.04 3krwA1 LYS 615 HB3 0.01 0.02 0.18 -0.04 1.79 1.96 3krwA1 LYS 615 HG2 0.03 -0.02 0.03 -0.04 1.46 1.46 3krwA1 LYS 615 HG3 0.07 -0.01 -0.13 -0.04 1.46 1.35 3krwA1 LYS 615 HD2 0.07 0.04 -0.03 -0.04 1.69 1.73 3krwA1 LYS 615 HD3 0.03 0.00 0.01 -0.04 1.68 1.68 3krwA1 LYS 615 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 3krwA1 LYS 615 HE3 0.04 0.02 -0.02 -0.04 2.99 2.98 3krwA1 GLU 616 H -0.00 0.01 -0.21 -0.55 8.60 7.85 3krwA1 GLU 616 HA -0.02 -0.03 0.19 -0.75 4.29 3.68 3krwA1 GLU 616 HB2 -0.04 0.20 -0.08 -0.04 2.09 2.13 3krwA1 GLU 616 HB3 -0.04 0.00 0.13 -0.04 1.99 2.04 3krwA1 GLU 616 HG2 -0.01 -0.02 -0.05 -0.04 2.34 2.22 3krwA1 GLU 616 HG3 -0.01 -0.08 -0.33 -0.04 2.34 1.87 3krwA1 ARG 617 H -0.03 0.19 -0.49 -0.55 8.46 7.58 3krwA1 ARG 617 HA -0.10 0.13 0.70 -0.75 4.34 4.32 3krwA1 ARG 617 HB2 -0.13 0.06 0.01 -0.04 1.90 1.80 3krwA1 ARG 617 HB3 -0.12 0.11 0.04 -0.04 1.80 1.79 3krwA1 ARG 617 HG2 -0.23 -0.02 -0.01 -0.04 1.67 1.37 3krwA1 ARG 617 HG3 -0.16 0.09 -0.23 -0.04 1.67 1.33 3krwA1 ARG 617 HD2 -0.14 -0.16 0.15 -0.04 3.22 3.04 3krwA1 ARG 617 HD3 -0.16 0.02 0.06 -0.04 3.22 3.09 3krwA1 LYS 618 H -0.08 0.15 0.08 -0.55 8.42 8.02 3krwA1 LYS 618 HA -0.02 0.07 0.41 -0.75 4.32 4.03 3krwA1 LYS 618 HB2 -0.03 -0.00 0.06 -0.04 1.87 1.85 3krwA1 LYS 618 HB3 -0.03 -0.02 0.03 -0.04 1.79 1.74 3krwA1 LYS 618 HG2 -0.00 0.04 -0.09 -0.04 1.46 1.36 3krwA1 LYS 618 HG3 -0.00 -0.02 -0.08 -0.04 1.46 1.31 3krwA1 LYS 618 HD2 0.01 0.01 -0.06 -0.04 1.69 1.60 3krwA1 LYS 618 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.58 3krwA1 LYS 618 HE2 0.02 -0.00 -0.08 -0.04 2.99 2.89 3krwA1 LYS 618 HE3 0.02 0.00 -0.07 -0.04 2.99 2.89 3krwA1 CYS 619 H -0.01 0.45 0.37 -0.55 8.50 8.76 3krwA1 CYS 619 HA -0.05 0.10 0.91 -0.75 4.58 4.78 3krwA1 CYS 619 HB2 0.04 0.04 -0.03 -0.04 2.97 2.98 3krwA1 CYS 619 HB3 0.04 0.07 0.03 -0.04 2.97 3.06 3krwA1 LEU 620 H -0.05 0.67 0.37 -0.55 8.37 8.81 3krwA1 LEU 620 HA 0.01 0.32 1.08 -0.75 4.35 5.00 3krwA1 LEU 620 HB2 -0.08 -0.05 0.19 -0.04 1.64 1.66 3krwA1 LEU 620 HB3 -0.00 -0.01 0.00 -0.04 1.64 1.59 3krwA1 LEU 620 HG -0.01 -0.03 -0.06 -0.04 1.64 1.49 3krwA1 LEU 620 HD13 0.06 -0.03 -0.10 -0.04 0.93 0.82 3krwA1 LEU 620 HD23 0.04 0.04 -0.10 -0.04 0.89 0.83 3krwA1 LEU 621 H 0.01 0.75 0.19 -0.55 8.37 8.78 3krwA1 LEU 621 HA -0.01 0.20 0.91 -0.75 4.35 4.70 3krwA1 LEU 621 HB2 0.01 -0.01 -0.18 -0.04 1.64 1.41 3krwA1 LEU 621 HB3 0.01 -0.08 -0.00 -0.04 1.64 1.53 3krwA1 LEU 621 HG 0.01 0.03 -0.31 -0.04 1.64 1.33 3krwA1 LEU 621 HD13 -0.01 0.01 -0.16 -0.04 0.93 0.74 3krwA1 LEU 621 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.73 3krwA1 LEU 622 H 0.03 0.52 0.20 -0.55 8.37 8.57 3krwA1 LEU 622 HA 0.02 0.23 0.85 -0.75 4.35 4.69 3krwA1 LEU 622 HB2 0.17 0.02 0.19 -0.04 1.64 1.97 3krwA1 LEU 622 HB3 0.07 -0.01 -0.07 -0.04 1.64 1.59 3krwA1 LEU 622 HG 0.06 -0.04 -0.06 -0.04 1.64 1.55 3krwA1 LEU 622 HD13 0.19 -0.01 -0.10 -0.04 0.93 0.97 3krwA1 LEU 622 HD23 0.06 0.01 -0.07 -0.04 0.89 0.85 3krwA1 LYS 623 H -0.02 0.50 0.33 -0.55 8.42 8.68 3krwA1 LYS 623 HA 0.01 0.19 0.96 -0.75 4.32 4.73 3krwA1 LYS 623 HB2 -0.03 -0.15 0.20 -0.04 1.87 1.86 3krwA1 LYS 623 HB3 -0.01 0.11 0.03 -0.04 1.79 1.88 3krwA1 LYS 623 HG2 0.00 0.00 -0.23 -0.04 1.46 1.20 3krwA1 LYS 623 HG3 -0.00 0.08 0.02 -0.04 1.46 1.52 3krwA1 LYS 623 HD2 -0.00 -0.02 -0.04 -0.04 1.69 1.58 3krwA1 LYS 623 HD3 0.00 0.04 -0.05 -0.04 1.68 1.62 3krwA1 LYS 623 HE2 0.01 -0.01 -0.10 -0.04 2.99 2.85 3krwA1 LYS 623 HE3 0.01 -0.02 -0.08 -0.04 2.99 2.86 3krwA1 ILE 624 H 0.01 0.60 0.15 -0.55 8.25 8.46 3krwA1 ILE 624 HA -0.02 0.14 0.49 -0.75 4.18 4.05 3krwA1 ILE 624 HB 0.01 -0.07 -0.08 -0.04 1.89 1.70 3krwA1 ILE 624 HG12 -0.01 0.01 -0.20 -0.04 1.49 1.25 3krwA1 ILE 624 HG13 0.04 0.03 -0.27 -0.04 1.21 0.97 3krwA1 ILE 624 HG23 -0.01 -0.07 -0.00 -0.04 0.93 0.81 3krwA1 ILE 624 HD13 -0.05 -0.00 -0.14 -0.04 0.88 0.65 3krwA1 ARG 625 H -0.01 0.43 0.30 -0.55 8.46 8.63 3krwA1 ARG 625 HA -0.01 0.09 0.42 -0.75 4.34 4.09 3krwA1 ARG 625 HB2 -0.01 0.24 0.24 -0.04 1.90 2.33 3krwA1 ARG 625 HB3 -0.00 -0.11 0.13 -0.04 1.80 1.78 3krwA1 ARG 625 HG2 0.00 -0.05 -0.01 -0.04 1.67 1.58 3krwA1 ARG 625 HG3 0.00 0.03 0.08 -0.04 1.67 1.74 3krwA1 ARG 625 HD2 0.01 0.07 0.02 -0.04 3.22 3.28 3krwA1 ARG 625 HD3 0.00 -0.04 0.01 -0.04 3.22 3.15 3krwA1 GLY 626 H -0.00 0.02 -0.23 -0.55 8.43 7.68 3krwA1 GLY 626 HA2 0.00 0.13 0.39 -0.51 4.01 4.02 3krwA1 GLY 626 HA3 0.00 -0.02 0.32 -0.51 4.01 3.80 3krwA1 GLY 627 H -0.00 0.41 -0.81 -0.55 8.43 7.49 3krwA1 GLY 627 HA2 0.00 0.03 0.30 -0.51 4.01 3.83 3krwA1 GLY 627 HA3 0.00 0.04 0.51 -0.51 4.01 4.06 3krwA1 LYS 628 H 0.01 -0.09 -0.62 -0.55 8.42 7.16 3krwA1 LYS 628 HA 0.01 0.14 0.41 -0.75 4.32 4.13 3krwA1 LYS 628 HB2 0.02 -0.11 -0.07 -0.04 1.87 1.67 3krwA1 LYS 628 HB3 0.03 0.01 0.05 -0.04 1.79 1.85 3krwA1 LYS 628 HG2 0.01 0.03 -0.03 -0.04 1.46 1.43 3krwA1 LYS 628 HG3 0.01 0.15 -0.12 -0.04 1.46 1.46 3krwA1 LYS 628 HD2 0.01 -0.07 -0.03 -0.04 1.69 1.56 3krwA1 LYS 628 HD3 0.02 0.00 -0.02 -0.04 1.68 1.65 3krwA1 LYS 628 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 3krwA1 LYS 628 HE3 0.01 0.07 0.01 -0.04 2.99 3.03 3krwA1 GLN 629 H 0.03 0.23 0.20 -0.55 8.47 8.39 3krwA1 GLN 629 HA 0.05 0.23 1.02 -0.75 4.36 4.90 3krwA1 GLN 629 HB2 0.00 -0.05 0.04 -0.04 2.15 2.11 3krwA1 GLN 629 HB3 0.01 0.02 -0.08 -0.04 2.02 1.93 3krwA1 GLN 629 HG2 0.01 0.03 -0.08 -0.04 2.40 2.33 3krwA1 GLN 629 HG3 0.01 0.06 -0.47 -0.04 2.39 1.95 3krwA1 GLN 629 HE21 -0.00 -0.04 -0.06 -0.04 6.97 6.83 3krwA1 GLN 629 HE22 0.00 0.06 -0.09 -0.04 7.69 7.62 3krwA1 PHE 630 H 0.14 0.78 0.28 -0.55 8.34 8.98 3krwA1 PHE 630 HA -0.07 0.08 0.86 -0.75 4.62 4.74 3krwA1 PHE 630 HB2 -0.02 -0.03 -0.09 -0.04 3.15 2.98 3krwA1 PHE 630 HB3 -0.04 -0.03 0.08 -0.04 3.06 3.02 3krwA1 PHE 630 HD2 -0.08 0.02 -0.05 -0.04 7.28 7.13 3krwA1 PHE 630 HE2 -0.25 0.01 -0.07 -0.04 7.38 7.03 3krwA1 PHE 630 HZ -1.16 0.01 -0.09 -0.04 7.32 6.04 3krwA1 ILE 631 H -0.39 0.11 0.15 -0.55 8.25 7.57 3krwA1 ILE 631 HA -0.11 0.35 1.10 -0.75 4.18 4.76 3krwA1 ILE 631 HB -0.25 -0.08 0.07 -0.04 1.89 1.59 3krwA1 ILE 631 HG12 -0.04 0.07 -0.10 -0.04 1.49 1.38 3krwA1 ILE 631 HG13 -0.08 -0.08 -0.27 -0.04 1.21 0.74 3krwA1 ILE 631 HG23 0.11 0.02 -0.28 -0.04 0.93 0.73 3krwA1 ILE 631 HD13 -0.07 0.00 -0.12 -0.04 0.88 0.65 3krwA1 LEU 632 H -0.11 0.58 0.34 -0.55 8.37 8.63 3krwA1 LEU 632 HA -0.19 0.39 1.09 -0.75 4.35 4.88 3krwA1 LEU 632 HB2 -0.24 -0.07 0.12 -0.04 1.64 1.42 3krwA1 LEU 632 HB3 -0.42 0.05 -0.01 -0.04 1.64 1.21 3krwA1 LEU 632 HG -0.34 -0.05 -0.29 -0.04 1.64 0.91 3krwA1 LEU 632 HD13 -0.55 -0.00 -0.11 -0.04 0.93 0.22 3krwA1 LEU 632 HD23 -0.60 0.03 -0.15 -0.04 0.89 0.14 3krwA1 GLN 633 H -0.09 0.52 0.36 -0.55 8.47 8.71 3krwA1 GLN 633 HA -0.21 0.17 0.91 -0.75 4.36 4.48 3krwA1 GLN 633 HB2 -1.01 0.04 0.00 -0.04 2.15 1.14 3krwA1 GLN 633 HB3 -0.55 -0.07 0.05 -0.04 2.02 1.40 3krwA1 GLN 633 HG2 -0.42 0.07 0.00 -0.04 2.40 2.02 3krwA1 GLN 633 HG3 -0.41 0.06 0.10 -0.04 2.39 2.11 3krwA1 GLN 633 HE21 -1.56 0.03 -0.06 -0.04 6.97 5.33 3krwA1 GLN 633 HE22 -1.26 -0.07 -0.08 -0.04 7.69 6.24 3krwA1 CYS 634 H -0.19 0.33 0.21 -0.55 8.50 8.30 3krwA1 CYS 634 HA -0.15 0.17 0.84 -0.75 4.58 4.69 3krwA1 CYS 634 HB2 -0.06 0.06 -0.01 -0.04 2.97 2.92 3krwA1 CYS 634 HB3 -0.02 -0.13 0.08 -0.04 2.97 2.87 3krwA1 ASP 635 H -0.05 0.16 0.14 -0.55 8.40 8.10 3krwA1 ASP 635 HA -0.11 0.20 0.50 -0.75 4.63 4.47 3krwA1 ASP 635 HB2 -0.04 -0.02 0.02 -0.04 2.71 2.63 3krwA1 ASP 635 HB3 -0.08 0.06 0.11 -0.04 2.70 2.76 3krwA1 SER 636 H -0.04 0.07 -0.13 -0.55 8.46 7.82 3krwA1 SER 636 HA -0.03 0.22 0.58 -0.75 4.49 4.51 3krwA1 SER 636 HB2 -0.10 0.08 0.02 -0.04 3.95 3.91 3krwA1 SER 636 HB3 -0.08 0.23 -0.06 -0.04 3.93 3.98 3krwA1 ASP 637 H -0.02 0.31 0.18 -0.55 8.40 8.32 3krwA1 ASP 637 HA 0.02 0.01 0.36 -0.75 4.63 4.26 3krwA1 ASP 637 HB2 -0.04 0.30 0.24 -0.04 2.71 3.17 3krwA1 ASP 637 HB3 0.02 -0.01 0.02 -0.04 2.70 2.69 3krwA1 PRO 638 HA -0.15 0.10 0.49 -0.51 4.44 4.36 3krwA1 PRO 638 HB2 -0.30 -0.04 -0.07 -0.04 2.28 1.83 3krwA1 PRO 638 HB3 -0.92 0.05 0.01 -0.04 2.02 1.11 3krwA1 PRO 638 HG2 -0.30 0.09 -0.00 -0.04 2.03 1.77 3krwA1 PRO 638 HG3 -0.46 0.09 0.05 -0.04 2.03 1.67 3krwA1 PRO 638 HD2 -0.14 -0.05 0.01 -0.04 3.68 3.46 3krwA1 PRO 638 HD3 -0.15 0.44 0.17 -0.04 3.65 4.07 3krwA1 GLU 639 H -0.05 0.15 -0.44 -0.55 8.60 7.71 3krwA1 GLU 639 HA 0.03 0.04 0.36 -0.75 4.29 3.96 3krwA1 GLU 639 HB2 0.04 0.09 0.15 -0.04 2.09 2.33 3krwA1 GLU 639 HB3 0.23 0.02 0.01 -0.04 1.99 2.21 3krwA1 GLU 639 HG2 0.05 0.01 -0.01 -0.04 2.34 2.35 3krwA1 GLU 639 HG3 -0.03 -0.01 -0.03 -0.04 2.34 2.22 3krwA1 LEU 640 H 0.05 0.45 -0.04 -0.55 8.37 8.28 3krwA1 LEU 640 HA 0.12 -0.02 0.33 -0.75 4.35 4.03 3krwA1 LEU 640 HB2 0.01 -0.01 0.04 -0.04 1.64 1.64 3krwA1 LEU 640 HB3 0.04 0.12 0.08 -0.04 1.64 1.84 3krwA1 LEU 640 HG 0.04 -0.04 -0.17 -0.04 1.64 1.43 3krwA1 LEU 640 HD13 -0.02 0.00 -0.16 -0.04 0.93 0.71 3krwA1 LEU 640 HD23 0.02 0.00 -0.15 -0.04 0.89 0.72 3krwA1 VAL 641 H 0.08 0.62 -0.15 -0.55 8.24 8.25 3krwA1 VAL 641 HA 0.07 0.01 0.34 -0.75 4.13 3.80 3krwA1 VAL 641 HB 0.22 0.10 0.13 -0.04 2.12 2.53 3krwA1 VAL 641 HG13 0.06 -0.01 -0.12 -0.04 0.97 0.86 3krwA1 VAL 641 HG23 0.10 0.03 0.00 -0.04 0.95 1.05 3krwA1 GLN 642 H 0.09 0.44 -0.24 -0.55 8.47 8.21 3krwA1 GLN 642 HA -0.01 0.05 0.35 -0.75 4.36 3.99 3krwA1 GLN 642 HB2 0.07 0.11 0.08 -0.04 2.15 2.37 3krwA1 GLN 642 HB3 -0.18 -0.00 0.06 -0.04 2.02 1.85 3krwA1 GLN 642 HG2 -0.17 0.04 -0.04 -0.04 2.40 2.19 3krwA1 GLN 642 HG3 -0.23 -0.07 -0.11 -0.04 2.39 1.95 3krwA1 GLN 642 HE21 -0.06 0.14 -0.24 -0.04 6.97 6.76 3krwA1 GLN 642 HE22 -0.11 -0.02 -0.11 -0.04 7.69 7.41 3krwA1 TRP 643 H 0.13 0.65 -0.03 -0.55 7.97 8.18 3krwA1 TRP 643 HA -0.01 -0.01 0.31 -0.75 4.62 4.15 3krwA1 TRP 643 HB2 -0.05 0.08 0.09 -0.04 3.23 3.30 3krwA1 TRP 643 HB3 -0.05 -0.03 -0.09 -0.04 3.23 3.01 3krwA1 TRP 643 HD1 -0.08 0.08 -0.10 -0.04 7.22 7.08 3krwA1 TRP 643 HE1 -0.12 -0.02 -0.13 -0.04 10.20 9.89 3krwA1 TRP 643 HE3 -0.02 -0.01 -0.10 -0.04 7.59 7.42 3krwA1 TRP 643 HZ2 -0.12 -0.04 -0.26 -0.04 7.44 6.97 3krwA1 TRP 643 HZ3 0.07 -0.01 -0.13 -0.04 7.13 7.02 3krwA1 TRP 643 HH2 0.05 -0.05 -0.25 -0.04 7.19 6.91 3krwA1 LYS 644 H 0.20 0.46 -0.15 -0.55 8.42 8.37 3krwA1 LYS 644 HA 0.13 -0.06 0.27 -0.75 4.32 3.92 3krwA1 LYS 644 HB2 0.09 -0.00 0.04 -0.04 1.87 1.95 3krwA1 LYS 644 HB3 0.08 0.17 0.08 -0.04 1.79 2.08 3krwA1 LYS 644 HG2 0.07 0.00 -0.29 -0.04 1.46 1.20 3krwA1 LYS 644 HG3 0.07 -0.03 -0.10 -0.04 1.46 1.36 3krwA1 LYS 644 HD2 0.05 -0.02 -0.06 -0.04 1.69 1.61 3krwA1 LYS 644 HD3 0.05 -0.03 -0.09 -0.04 1.68 1.57 3krwA1 LYS 644 HE2 0.05 0.13 0.03 -0.04 2.99 3.16 3krwA1 LYS 644 HE3 0.04 -0.01 -0.04 -0.04 2.99 2.93 3krwA1 LYS 645 H 0.05 0.47 -0.26 -0.55 8.42 8.13 3krwA1 LYS 645 HA 0.03 -0.02 0.41 -0.75 4.32 3.99 3krwA1 LYS 645 HB2 -0.00 -0.02 0.10 -0.04 1.87 1.91 3krwA1 LYS 645 HB3 -0.01 0.11 0.22 -0.04 1.79 2.07 3krwA1 LYS 645 HG2 -0.04 0.01 -0.13 -0.04 1.46 1.26 3krwA1 LYS 645 HG3 -0.02 -0.09 -0.16 -0.04 1.46 1.15 3krwA1 LYS 645 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.58 3krwA1 LYS 645 HD3 -0.05 0.02 -0.02 -0.04 1.68 1.59 3krwA1 LYS 645 HE2 -0.05 0.01 -0.04 -0.04 2.99 2.88 3krwA1 LYS 645 HE3 -0.03 -0.04 -0.07 -0.04 2.99 2.81 3krwA1 GLU 646 H -0.02 0.85 0.09 -0.55 8.60 8.97 3krwA1 GLU 646 HA -0.02 -0.02 0.21 -0.75 4.29 3.71 3krwA1 GLU 646 HB2 -0.15 0.03 0.03 -0.04 2.09 1.95 3krwA1 GLU 646 HB3 -0.09 -0.06 0.00 -0.04 1.99 1.80 3krwA1 GLU 646 HG2 -0.15 0.14 0.04 -0.04 2.34 2.32 3krwA1 GLU 646 HG3 -0.25 -0.05 -0.07 -0.04 2.34 1.93 3krwA1 LEU 647 H 0.14 0.71 -0.32 -0.55 8.37 8.35 3krwA1 LEU 647 HA 0.20 0.03 0.64 -0.75 4.35 4.47 3krwA1 LEU 647 HB2 0.21 0.13 0.07 -0.04 1.64 2.00 3krwA1 LEU 647 HB3 0.24 -0.08 -0.04 -0.04 1.64 1.71 3krwA1 LEU 647 HG 0.41 0.18 -0.07 -0.04 1.64 2.11 3krwA1 LEU 647 HD13 0.17 -0.03 -0.16 -0.04 0.93 0.87 3krwA1 LEU 647 HD23 0.37 -0.02 -0.10 -0.04 0.89 1.10 3krwA1 ARG 648 H 0.14 0.63 0.13 -0.55 8.46 8.81 3krwA1 ARG 648 HA 0.13 -0.05 0.47 -0.75 4.34 4.14 3krwA1 ARG 648 HB2 0.04 0.19 0.25 -0.04 1.90 2.34 3krwA1 ARG 648 HB3 -0.01 -0.06 0.04 -0.04 1.80 1.73 3krwA1 ARG 648 HG2 0.22 -0.11 0.13 -0.04 1.67 1.87 3krwA1 ARG 648 HG3 0.14 0.15 0.16 -0.04 1.67 2.08 3krwA1 ARG 648 HD2 0.06 -0.01 -0.04 -0.04 3.22 3.19 3krwA1 ARG 648 HD3 0.05 -0.04 0.03 -0.04 3.22 3.22 3krwA1 ASP 649 H 0.00 0.62 -0.20 -0.55 8.40 8.27 3krwA1 ASP 649 HA -0.09 0.03 0.51 -0.75 4.63 4.33 3krwA1 ASP 649 HB2 -0.01 0.07 0.02 -0.04 2.71 2.76 3krwA1 ASP 649 HB3 -0.02 -0.04 -0.02 -0.04 2.70 2.57 3krwA1 ALA 650 H 0.05 0.32 -0.33 -0.55 8.40 7.89 3krwA1 ALA 650 HA 0.04 0.03 0.49 -0.75 4.34 4.15 3krwA1 ALA 650 HB3 0.13 0.03 0.17 -0.04 1.41 1.70 3krwA1 TYR 651 H 0.15 0.67 0.07 -0.55 8.29 8.64 3krwA1 TYR 651 HA 0.06 -0.01 0.43 -0.75 4.56 4.29 3krwA1 TYR 651 HB2 0.06 0.18 0.13 -0.04 3.06 3.39 3krwA1 TYR 651 HB3 0.08 -0.03 0.09 -0.04 2.98 3.07 3krwA1 TYR 651 HD2 0.05 -0.02 -0.25 -0.04 7.15 6.90 3krwA1 TYR 651 HE2 0.04 -0.06 -0.02 -0.04 6.85 6.76 3krwA1 ARG 652 H -0.60 0.40 -0.17 -0.55 8.46 7.54 3krwA1 ARG 652 HA -0.17 0.05 0.45 -0.75 4.34 3.93 3krwA1 ARG 652 HB2 -0.29 0.15 0.16 -0.04 1.90 1.88 3krwA1 ARG 652 HB3 -0.16 -0.05 0.01 -0.04 1.80 1.56 3krwA1 ARG 652 HG2 -0.24 -0.04 0.06 -0.04 1.67 1.41 3krwA1 ARG 652 HG3 -1.21 -0.02 0.08 -0.04 1.67 0.49 3krwA1 ARG 652 HD2 -0.26 0.12 0.03 -0.04 3.22 3.07 3krwA1 ARG 652 HD3 -0.14 -0.06 0.02 -0.04 3.22 3.00 3krwA1 GLU 653 H -0.07 0.40 -0.28 -0.55 8.60 8.11 3krwA1 GLU 653 HA -0.01 0.00 0.49 -0.75 4.29 4.02 3krwA1 GLU 653 HB2 -0.02 0.31 0.24 -0.04 2.09 2.59 3krwA1 GLU 653 HB3 0.02 0.08 0.11 -0.04 1.99 2.16 3krwA1 GLU 653 HG2 0.01 -0.02 0.04 -0.04 2.34 2.33 3krwA1 GLU 653 HG3 0.01 -0.07 0.07 -0.04 2.34 2.30 3krwA1 ALA 654 H 0.04 0.58 -0.09 -0.55 8.40 8.38 3krwA1 ALA 654 HA 0.05 -0.02 0.44 -0.75 4.34 4.06 3krwA1 ALA 654 HB3 0.09 0.06 0.18 -0.04 1.41 1.70 3krwA1 GLN 655 H 0.08 0.77 -0.06 -0.55 8.47 8.72 3krwA1 GLN 655 HA 0.07 -0.04 0.31 -0.75 4.36 3.95 3krwA1 GLN 655 HB2 0.11 0.11 0.14 -0.04 2.15 2.47 3krwA1 GLN 655 HB3 0.09 -0.05 0.05 -0.04 2.02 2.06 3krwA1 GLN 655 HG2 0.10 -0.09 0.05 -0.04 2.40 2.42 3krwA1 GLN 655 HG3 0.18 0.03 0.03 -0.04 2.39 2.59 3krwA1 GLN 655 HE21 0.01 0.42 0.08 -0.04 6.97 7.44 3krwA1 GLN 655 HE22 0.10 -0.05 0.04 -0.04 7.69 7.74 3krwA1 GLN 656 H 0.03 0.39 -0.34 -0.55 8.47 8.00 3krwA1 GLN 656 HA 0.02 0.06 0.68 -0.75 4.36 4.37 3krwA1 GLN 656 HB2 0.01 0.02 0.12 -0.04 2.15 2.26 3krwA1 GLN 656 HB3 0.01 0.11 0.15 -0.04 2.02 2.25 3krwA1 GLN 656 HG2 0.01 -0.01 -0.18 -0.04 2.40 2.18 3krwA1 GLN 656 HG3 0.01 -0.05 0.05 -0.04 2.39 2.36 3krwA1 GLN 656 HE21 0.00 -0.02 -0.00 -0.04 6.97 6.91 3krwA1 GLN 656 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 3krwA1 LEU 657 H 0.02 0.52 -0.02 -0.55 8.37 8.35 3krwA1 LEU 657 HA 0.02 -0.02 0.38 -0.75 4.35 3.98 3krwA1 LEU 657 HB2 0.03 0.17 0.23 -0.04 1.64 2.02 3krwA1 LEU 657 HB3 0.02 -0.07 -0.01 -0.04 1.64 1.54 3krwA1 LEU 657 HG 0.02 0.05 0.09 -0.04 1.64 1.75 3krwA1 LEU 657 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.90 3krwA1 LEU 657 HD23 0.01 -0.02 0.05 -0.04 0.89 0.89 3krwA1 VAL 658 H 0.03 0.44 -0.29 -0.55 8.24 7.88 3krwA1 VAL 658 HA 0.02 -0.03 0.37 -0.75 4.13 3.73 3krwA1 VAL 658 HB 0.03 0.10 0.04 -0.04 2.12 2.25 3krwA1 VAL 658 HG13 0.02 -0.03 -0.25 -0.04 0.97 0.67 3krwA1 VAL 658 HG23 0.03 0.07 0.00 -0.04 0.95 1.01 3krwA1 GLN 659 H 0.02 0.33 -0.19 -0.55 8.47 8.09 3krwA1 GLN 659 HA 0.02 -0.03 0.34 -0.75 4.36 3.94 3krwA1 GLN 659 HB2 0.02 0.07 0.21 -0.04 2.15 2.42 3krwA1 GLN 659 HB3 0.02 0.19 0.15 -0.04 2.02 2.34 3krwA1 GLN 659 HG2 0.01 -0.00 -0.16 -0.04 2.40 2.21 3krwA1 GLN 659 HG3 0.02 -0.04 0.04 -0.04 2.39 2.37 3krwA1 GLN 659 HE21 0.01 -0.05 -0.01 -0.04 6.97 6.88 3krwA1 GLN 659 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.61 3krwA1 ARG 660 H 0.01 0.28 -0.38 -0.55 8.46 7.82 3krwA1 ARG 660 HA 0.01 -0.01 0.46 -0.75 4.34 4.05 3krwA1 ARG 660 HB2 0.01 -0.06 0.08 -0.04 1.90 1.90 3krwA1 ARG 660 HB3 0.01 0.18 0.13 -0.04 1.80 2.08 3krwA1 ARG 660 HG2 0.01 -0.01 -0.32 -0.04 1.67 1.30 3krwA1 ARG 660 HG3 0.01 -0.04 0.03 -0.04 1.67 1.62 3krwA1 ARG 660 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 3krwA1 ARG 660 HD3 0.01 0.01 -0.00 -0.04 3.22 3.20 3krwA1 VAL 661 H 0.01 0.34 -0.10 -0.55 8.24 7.94 3krwA1 VAL 661 HA 0.01 0.05 0.39 -0.75 4.13 3.82 3krwA1 VAL 661 HB 0.01 -0.02 0.22 -0.04 2.12 2.29 3krwA1 VAL 661 HG13 0.01 -0.09 0.01 -0.04 0.97 0.85 3krwA1 VAL 661 HG23 0.01 0.08 0.09 -0.04 0.95 1.10 3krwA1 PRO 662 HA 0.01 0.17 0.52 -0.51 4.44 4.63 3krwA1 PRO 662 HB2 0.00 -0.02 0.01 -0.04 2.28 2.23 3krwA1 PRO 662 HB3 0.00 0.03 0.12 -0.04 2.02 2.13 3krwA1 PRO 662 HG2 0.00 -0.03 0.12 -0.04 2.03 2.08 3krwA1 PRO 662 HG3 0.01 0.13 0.14 -0.04 2.03 2.27 3krwA1 PRO 662 HD2 0.00 -0.04 0.25 -0.04 3.68 3.86 3krwA1 PRO 662 HD3 0.01 0.34 0.40 -0.04 3.65 4.35 3krwA1 LYS 663 H 0.00 0.07 -0.16 -0.55 8.42 7.77 3krwA1 LYS 663 HA 0.00 0.14 0.49 -0.75 4.32 4.20 3krwA1 LYS 663 HB2 0.00 -0.03 0.08 -0.04 1.87 1.88 3krwA1 LYS 663 HB3 0.00 -0.01 -0.00 -0.04 1.79 1.74 3krwA1 LYS 663 HG2 -0.00 0.02 0.00 -0.04 1.46 1.45 3krwA1 LYS 663 HG3 -0.00 0.01 0.07 -0.04 1.46 1.50 3krwA1 LYS 663 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.64 3krwA1 LYS 663 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 3krwA1 LYS 663 HE2 -0.00 0.00 -0.00 -0.04 2.99 2.94 3krwA1 LYS 663 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 3krwA1 MET 664 H 0.01 0.12 -0.30 -0.55 8.47 7.75 3krwA1 MET 664 HA 0.01 0.17 0.86 -0.75 4.52 4.80 3krwA1 MET 664 HB2 0.01 0.08 0.05 -0.04 2.15 2.25 3krwA1 MET 664 HB3 0.01 -0.04 0.04 -0.04 2.03 2.00 3krwA1 MET 664 HG2 0.00 0.02 -0.07 -0.04 2.63 2.55 3krwA1 MET 664 HG3 0.01 -0.10 -0.14 -0.04 2.56 2.29 3krwA1 MET 664 HE3 0.00 -0.01 -0.03 -0.04 2.10 2.02 3krwA1 LYS 665 H 0.01 0.22 -0.13 -0.55 8.42 7.97 3krwA1 LYS 665 HA 0.01 0.03 0.45 -0.75 4.32 4.06 3krwA1 LYS 665 HB2 0.01 -0.11 0.00 -0.04 1.87 1.73 3krwA1 LYS 665 HB3 0.01 0.25 -0.08 -0.04 1.79 1.93 3krwA1 LYS 665 HG2 0.01 0.01 0.04 -0.04 1.46 1.47 3krwA1 LYS 665 HG3 0.01 -0.07 -0.36 -0.04 1.46 1.00 3krwA1 LYS 665 HD2 0.01 -0.07 -0.05 -0.04 1.69 1.54 3krwA1 LYS 665 HD3 0.01 0.24 -0.25 -0.04 1.68 1.64 3krwA1 LYS 665 HE2 0.01 -0.09 -0.04 -0.04 2.99 2.82 3krwA1 LYS 665 HE3 0.01 -0.06 -0.08 -0.04 2.99 2.81 3krwA1 ASN 666 H 0.01 0.12 0.09 -0.55 8.53 8.20 3krwA1 ASN 666 HA 0.01 0.10 0.57 -0.75 4.76 4.68 3krwA1 ASN 666 HB2 0.01 -0.03 0.17 -0.04 2.88 2.99 3krwA1 ASN 666 HB3 0.01 0.04 0.01 -0.04 2.79 2.80 3krwA1 ASN 666 HD21 0.01 0.01 -0.01 -0.04 7.03 7.00 3krwA1 ASN 666 HD22 0.01 -0.13 0.09 -0.04 7.74 7.68 3krwA1 LYS 667 H 0.01 0.15 0.16 -0.55 8.42 8.18 3krwA1 LYS 667 HA 0.01 0.12 0.59 -0.75 4.32 4.28 3krwA1 LYS 667 HB2 0.00 -0.01 0.06 -0.04 1.87 1.89 3krwA1 LYS 667 HB3 0.00 -0.00 0.13 -0.04 1.79 1.88 3krwA1 LYS 667 HG2 0.01 -0.01 -0.17 -0.04 1.46 1.25 3krwA1 LYS 667 HG3 0.00 0.11 0.01 -0.04 1.46 1.54 3krwA1 LYS 667 HD2 0.00 -0.05 0.02 -0.04 1.69 1.62 3krwA1 LYS 667 HD3 0.00 -0.05 0.02 -0.04 1.68 1.61 3krwA1 LYS 667 HE2 0.00 0.00 0.03 -0.04 2.99 2.99 3krwA1 LYS 667 HE3 0.00 0.16 0.05 -0.04 2.99 3.17 3krwA1 PRO 668 HA 0.00 0.03 0.45 -0.51 4.44 4.42 3krwA1 PRO 668 HB2 0.00 0.02 -0.03 -0.04 2.28 2.23 3krwA1 PRO 668 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 3krwA1 PRO 668 HG2 0.00 0.01 0.07 -0.04 2.03 2.07 3krwA1 PRO 668 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 3krwA1 PRO 668 HD2 0.00 0.08 0.19 -0.04 3.68 3.91 3krwA1 PRO 668 HD3 0.01 0.14 0.22 -0.04 3.65 3.98 3krwA1 ARG 669 H 0.00 0.04 0.15 -0.55 8.46 8.10 3krwA1 ARG 669 HA 0.00 0.17 0.82 -0.75 4.34 4.57 3krwA1 ARG 669 HB2 0.00 -0.11 0.13 -0.04 1.90 1.88 3krwA1 ARG 669 HB3 0.00 -0.03 -0.01 -0.04 1.80 1.73 3krwA1 ARG 669 HG2 0.00 0.08 -0.16 -0.04 1.67 1.55 3krwA1 ARG 669 HG3 0.00 0.15 -0.33 -0.04 1.67 1.45 3krwA1 ARG 669 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.13 3krwA1 ARG 669 HD3 0.00 -0.05 -0.03 -0.04 3.22 3.10 3krwA1 SER 670 H 0.00 0.04 0.17 -0.55 8.46 8.12 3krwA1 SER 670 HA 0.00 0.08 0.47 -0.75 4.49 4.29 3krwA1 SER 670 HB2 0.00 -0.04 0.12 -0.04 3.95 3.99 3krwA1 SER 670 HB3 0.00 0.00 0.10 -0.04 3.93 4.00 3krwA1 PRO 671 HA 0.00 0.18 0.36 -0.51 4.44 4.47 3krwA1 PRO 671 HB2 0.00 0.01 0.07 -0.04 2.28 2.33 3krwA1 PRO 671 HB3 0.00 0.05 0.07 -0.04 2.02 2.10 3krwA1 PRO 671 HG2 0.00 0.01 0.07 -0.04 2.03 2.08 3krwA1 PRO 671 HG3 0.00 0.03 0.07 -0.04 2.03 2.10 3krwA1 PRO 671 HD2 0.00 0.05 0.19 -0.04 3.68 3.88 3krwA1 PRO 671 HD3 0.00 0.19 0.18 -0.04 3.65 3.98