============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 59 rings ring int. center anis. iso. HIS 2 0.900 33.557 58.392 47.131 -99.200 -91.000 PHE 7 1.000 35.344 48.689 44.079 -99.200 -91.000 TYR 22 0.840 6.840 49.991 50.710 -99.200 -91.000 PHE 35 1.000 18.318 47.802 66.025 -99.200 -91.000 PHE 43 1.000 18.557 53.884 47.711 -99.200 -91.000 TYR 70 0.840 37.017 17.453 64.163 -99.200 -91.000 TYR 76 0.840 44.452 24.736 60.738 -99.200 -91.000 TYR 77 0.840 47.234 21.285 56.866 -99.200 -91.000 PHE 87 1.000 47.773 39.167 60.445 -99.200 -91.000 TYR 89 0.840 51.471 37.133 65.491 -99.200 -91.000 TYR 91 0.840 52.664 27.467 67.149 -99.200 -91.000 HIS 96 0.900 32.724 28.112 65.387 -99.200 -91.000 TYR 103 0.840 42.143 37.217 74.127 -99.200 -91.000 PHE 125 1.000 46.668 48.546 83.319 -99.200 -91.000 TYR 128 0.840 37.887 53.365 74.593 -99.200 -91.000 PHE 129 1.000 40.760 46.001 77.827 -99.200 -91.000 PHE 130 1.000 36.468 47.160 68.940 -99.200 -91.000 HIS 136 0.900 33.758 37.498 75.814 -99.200 -91.000 TYR 148 0.840 40.768 57.632 77.352 -99.200 -91.000 PHE 153 1.000 37.192 58.858 74.022 -99.200 -91.000 TYR 159 0.840 48.399 62.917 68.756 -99.200 -91.000 PHE 161 1.000 49.629 57.544 63.643 -99.200 -91.000 PHE 165 1.000 48.264 50.219 74.143 -99.200 -91.000 TYR 184 0.840 43.744 39.979 79.365 -99.200 -91.000 TYR 208 0.840 56.261 42.828 72.306 -99.200 -91.000 TYR 214 0.840 56.818 46.522 84.407 -99.200 -91.000 PHE 225 1.000 44.591 42.890 58.718 -99.200 -91.000 TYR 230 0.840 45.330 54.720 53.573 -99.200 -91.000 PHE 231 1.000 43.236 55.830 59.228 -99.200 -91.000 TYR 239 0.840 57.034 52.487 60.224 -99.200 -91.000 TRP 242 1.040 58.761 50.877 55.631 -99.200 -91.000 TRP6 242 1.020 59.064 49.257 57.330 -99.200 -91.000 TYR 252 0.840 49.356 42.085 63.570 -99.200 -91.000 TYR 254 0.840 57.433 46.246 67.294 -99.200 -91.000 PHE 281 1.000 52.668 34.477 74.586 -99.200 -91.000 PHE 282 1.000 53.172 23.813 71.022 -99.200 -91.000 TYR 285 0.840 48.197 26.138 68.386 -99.200 -91.000 PHE 297 1.000 29.047 19.945 77.285 -99.200 -91.000 TYR 300 0.840 33.937 17.107 69.293 -99.200 -91.000 TYR 316 0.840 48.143 37.020 51.429 -99.200 -91.000 TRP 323 1.040 39.708 47.662 50.641 -99.200 -91.000 TRP6 323 1.020 37.515 48.506 50.422 -99.200 -91.000 TYR 326 0.840 36.114 53.473 47.102 -99.200 -91.000 TYR 333 0.840 32.111 62.905 49.294 -99.200 -91.000 HIS 350 0.900 36.791 51.617 64.731 -99.200 -91.000 PHE 353 1.000 29.491 56.532 67.465 -99.200 -91.000 HIS 362 0.900 11.948 69.516 68.053 -99.200 -91.000 PHE 368 1.000 13.284 56.600 74.309 -99.200 -91.000 TYR 378 0.840 12.349 53.320 56.210 -99.200 -91.000 PHE 391 1.000 14.516 52.355 71.263 -99.200 -91.000 TYR 419 0.840 24.966 51.040 50.887 -99.200 -91.000 HIS 423 0.900 24.330 54.021 46.986 -99.200 -91.000 PHE 426 1.000 18.887 59.273 48.339 -99.200 -91.000 PHE 431 1.000 22.166 62.667 58.934 -99.200 -91.000 HIS 433 0.900 13.418 66.914 53.868 -99.200 -91.000 PHE 446 1.000 9.856 52.453 75.279 -99.200 -91.000 TYR 448 0.840 6.419 44.467 72.763 -99.200 -91.000 HIS 455 0.900 18.980 47.307 71.841 -99.200 -91.000 PHE 456 1.000 19.190 44.079 69.365 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oqxA1 LYS 5 HA 0.16 -0.10 0.18 -0.75 4.32 3.81 2oqxA1 LYS 5 HB2 0.06 -0.01 0.01 -0.04 1.87 1.89 2oqxA1 LYS 5 HB3 0.05 -0.02 0.02 -0.04 1.79 1.79 2oqxA1 LYS 5 HG2 0.04 -0.03 -0.10 -0.04 1.46 1.32 2oqxA1 LYS 5 HG3 0.04 0.04 -0.45 -0.04 1.46 1.06 2oqxA1 LYS 5 HD2 0.08 -0.03 -0.02 -0.04 1.69 1.67 2oqxA1 LYS 5 HD3 0.06 -0.01 -0.02 -0.04 1.68 1.66 2oqxA1 LYS 5 HE2 0.04 0.07 -0.07 -0.04 2.99 2.98 2oqxA1 LYS 5 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.94 2oqxA1 HIS 6 H 0.10 0.07 0.04 -0.55 8.41 8.08 2oqxA1 HIS 6 HA -0.17 0.10 0.53 -0.75 4.63 4.33 2oqxA1 HIS 6 HB2 -1.25 0.01 0.08 -0.04 3.26 2.06 2oqxA1 HIS 6 HB3 -0.38 -0.05 0.12 -0.04 3.20 2.85 2oqxA1 HIS 6 HD2 -0.74 0.04 0.02 -0.04 6.97 6.24 2oqxA1 HIS 6 HE1 0.06 -0.02 -0.01 -0.04 7.75 7.74 2oqxA1 LEU 7 H -0.20 0.12 0.13 -0.55 8.37 7.87 2oqxA1 LEU 7 HA 0.06 0.10 0.45 -0.75 4.35 4.21 2oqxA1 LEU 7 HB2 0.06 -0.07 0.06 -0.04 1.64 1.65 2oqxA1 LEU 7 HB3 0.09 0.09 0.04 -0.04 1.64 1.81 2oqxA1 LEU 7 HG -0.05 0.09 0.02 -0.04 1.64 1.66 2oqxA1 LEU 7 HD13 -0.02 -0.01 -0.17 -0.04 0.93 0.69 2oqxA1 LEU 7 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.81 2oqxA1 PRO 8 HA 0.06 0.01 0.53 -0.51 4.44 4.53 2oqxA1 PRO 8 HB2 -0.05 0.06 0.01 -0.04 2.28 2.26 2oqxA1 PRO 8 HB3 -0.00 0.02 0.10 -0.04 2.02 2.09 2oqxA1 PRO 8 HG2 -0.02 0.02 -0.01 -0.04 2.03 1.98 2oqxA1 PRO 8 HG3 -0.00 0.02 0.04 -0.04 2.03 2.06 2oqxA1 PRO 8 HD2 0.04 0.06 0.19 -0.04 3.68 3.93 2oqxA1 PRO 8 HD3 0.04 0.16 0.17 -0.04 3.65 3.97 2oqxA1 GLU 9 H -0.20 0.05 0.15 -0.55 8.60 8.05 2oqxA1 GLU 9 HA -1.22 0.12 0.35 -0.75 4.29 2.78 2oqxA1 GLU 9 HB2 -0.65 0.00 0.18 -0.04 2.09 1.59 2oqxA1 GLU 9 HB3 -2.33 0.01 -0.04 -0.04 1.99 -0.40 2oqxA1 GLU 9 HG2 -0.39 0.00 -0.02 -0.04 2.34 1.89 2oqxA1 GLU 9 HG3 -0.82 0.04 -0.00 -0.04 2.34 1.52 2oqxA1 PRO 10 HA -0.11 0.13 0.55 -0.51 4.44 4.51 2oqxA1 PRO 10 HB2 0.07 -0.09 0.15 -0.04 2.28 2.37 2oqxA1 PRO 10 HB3 0.00 0.08 0.04 -0.04 2.02 2.10 2oqxA1 PRO 10 HG2 0.29 -0.03 -0.07 -0.04 2.03 2.18 2oqxA1 PRO 10 HG3 0.17 0.08 -0.42 -0.04 2.03 1.81 2oqxA1 PRO 10 HD2 -0.75 0.03 0.10 -0.04 3.68 3.02 2oqxA1 PRO 10 HD3 -0.25 0.30 0.13 -0.04 3.65 3.79 2oqxA1 PHE 11 H -0.41 0.61 -0.61 -0.55 8.34 7.38 2oqxA1 PHE 11 HA -0.05 0.02 0.34 -0.75 4.62 4.18 2oqxA1 PHE 11 HB2 -0.08 0.01 0.02 -0.04 3.15 3.06 2oqxA1 PHE 11 HB3 -0.07 0.18 -0.02 -0.04 3.06 3.11 2oqxA1 PHE 11 HD2 -0.07 0.02 -0.57 -0.04 7.28 6.63 2oqxA1 PHE 11 HE2 -0.04 0.00 -0.12 -0.04 7.38 7.19 2oqxA1 PHE 11 HZ -0.00 0.01 -0.09 -0.04 7.32 7.20 2oqxA1 ARG 12 H 0.15 0.16 0.12 -0.55 8.46 8.33 2oqxA1 ARG 12 HA 0.06 0.15 0.82 -0.75 4.34 4.62 2oqxA1 ARG 12 HB2 0.04 -0.06 0.09 -0.04 1.90 1.93 2oqxA1 ARG 12 HB3 0.03 0.13 -0.02 -0.04 1.80 1.90 2oqxA1 ARG 12 HG2 0.01 0.05 0.00 -0.04 1.67 1.69 2oqxA1 ARG 12 HG3 0.01 -0.05 -0.15 -0.04 1.67 1.44 2oqxA1 ARG 12 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 2oqxA1 ARG 12 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.14 2oqxA1 ILE 13 H 0.11 0.14 0.10 -0.55 8.25 8.05 2oqxA1 ILE 13 HA 0.07 0.06 0.49 -0.75 4.18 4.05 2oqxA1 ILE 13 HB 0.06 -0.01 0.08 -0.04 1.89 1.98 2oqxA1 ILE 13 HG12 0.18 0.08 -0.03 -0.04 1.49 1.69 2oqxA1 ILE 13 HG13 0.21 -0.05 -0.01 -0.04 1.21 1.33 2oqxA1 ILE 13 HG23 0.02 0.02 -0.22 -0.04 0.93 0.72 2oqxA1 ILE 13 HD13 0.09 0.00 -0.02 -0.04 0.88 0.91 2oqxA1 ARG 14 H -0.03 0.07 0.22 -0.55 8.46 8.16 2oqxA1 ARG 14 HA -0.01 0.21 0.93 -0.75 4.34 4.72 2oqxA1 ARG 14 HB2 -0.05 -0.02 0.10 -0.04 1.90 1.89 2oqxA1 ARG 14 HB3 -0.03 -0.01 0.02 -0.04 1.80 1.75 2oqxA1 ARG 14 HG2 -0.01 0.21 -0.24 -0.04 1.67 1.58 2oqxA1 ARG 14 HG3 -0.03 -0.09 0.00 -0.04 1.67 1.50 2oqxA1 ARG 14 HD2 -0.00 -0.05 -0.06 -0.04 3.22 3.06 2oqxA1 ARG 14 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.15 2oqxA1 VAL 15 H -0.04 0.13 0.19 -0.55 8.24 7.96 2oqxA1 VAL 15 HA -0.02 0.19 0.88 -0.75 4.13 4.43 2oqxA1 VAL 15 HB -0.05 -0.02 0.07 -0.04 2.12 2.08 2oqxA1 VAL 15 HG13 -0.03 0.02 -0.07 -0.04 0.97 0.85 2oqxA1 VAL 15 HG23 -0.03 -0.01 -0.16 -0.04 0.95 0.70 2oqxA1 ILE 16 H -0.01 0.21 0.13 -0.55 8.25 8.04 2oqxA1 ILE 16 HA -0.02 0.24 0.99 -0.75 4.18 4.63 2oqxA1 ILE 16 HB 0.01 0.06 -0.05 -0.04 1.89 1.86 2oqxA1 ILE 16 HG12 0.00 -0.05 0.01 -0.04 1.49 1.42 2oqxA1 ILE 16 HG13 0.00 0.03 -0.24 -0.04 1.21 0.97 2oqxA1 ILE 16 HG23 0.01 -0.00 -0.24 -0.04 0.93 0.65 2oqxA1 ILE 16 HD13 0.02 0.00 -0.09 -0.04 0.88 0.77 2oqxA1 GLU 17 H -0.02 0.24 0.09 -0.55 8.60 8.36 2oqxA1 GLU 17 HA -0.00 0.16 0.83 -0.75 4.29 4.52 2oqxA1 GLU 17 HB2 -0.02 -0.02 0.02 -0.04 2.09 2.03 2oqxA1 GLU 17 HB3 -0.03 -0.00 0.16 -0.04 1.99 2.08 2oqxA1 GLU 17 HG2 0.01 0.11 -0.24 -0.04 2.34 2.18 2oqxA1 GLU 17 HG3 0.00 -0.01 -0.02 -0.04 2.34 2.28 2oqxA1 PRO 18 HA 0.04 0.00 0.42 -0.51 4.44 4.39 2oqxA1 PRO 18 HB2 0.02 0.00 0.01 -0.04 2.28 2.27 2oqxA1 PRO 18 HB3 0.02 0.01 0.02 -0.04 2.02 2.03 2oqxA1 PRO 18 HG2 0.01 0.02 0.05 -0.04 2.03 2.06 2oqxA1 PRO 18 HG3 0.01 0.01 -0.01 -0.04 2.03 2.00 2oqxA1 PRO 18 HD2 0.01 0.08 0.18 -0.04 3.68 3.91 2oqxA1 PRO 18 HD3 0.00 0.31 0.14 -0.04 3.65 4.06 2oqxA1 VAL 19 H 0.08 0.18 0.19 -0.55 8.24 8.14 2oqxA1 VAL 19 HA 0.08 0.13 0.84 -0.75 4.13 4.42 2oqxA1 VAL 19 HB 0.21 -0.10 0.15 -0.04 2.12 2.35 2oqxA1 VAL 19 HG13 0.23 0.08 0.01 -0.04 0.97 1.25 2oqxA1 VAL 19 HG23 0.08 0.06 -0.09 -0.04 0.95 0.96 2oqxA1 LYS 20 H 0.04 0.19 0.09 -0.55 8.42 8.19 2oqxA1 LYS 20 HA -0.02 0.02 0.52 -0.75 4.32 4.09 2oqxA1 LYS 20 HB2 -0.08 0.01 -0.03 -0.04 1.87 1.73 2oqxA1 LYS 20 HB3 -0.03 -0.04 0.04 -0.04 1.79 1.72 2oqxA1 LYS 20 HG2 0.00 0.16 0.10 -0.04 1.46 1.68 2oqxA1 LYS 20 HG3 -0.09 -0.02 -0.26 -0.04 1.46 1.05 2oqxA1 LYS 20 HD2 -0.16 -0.04 -0.10 -0.04 1.69 1.35 2oqxA1 LYS 20 HD3 -0.04 -0.04 -0.04 -0.04 1.68 1.51 2oqxA1 LYS 20 HE2 0.02 0.20 -0.25 -0.04 2.99 2.91 2oqxA1 LYS 20 HE3 -0.18 -0.04 -0.12 -0.04 2.99 2.60 2oqxA1 ARG 21 H -0.10 0.10 0.17 -0.55 8.46 8.07 2oqxA1 ARG 21 HA -0.33 0.15 0.70 -0.75 4.34 4.11 2oqxA1 ARG 21 HB2 -0.14 -0.07 0.18 -0.04 1.90 1.83 2oqxA1 ARG 21 HB3 -0.23 0.06 0.04 -0.04 1.80 1.63 2oqxA1 ARG 21 HG2 -0.13 -0.01 0.06 -0.04 1.67 1.54 2oqxA1 ARG 21 HG3 -0.19 -0.03 0.03 -0.04 1.67 1.44 2oqxA1 ARG 21 HD2 -0.55 0.11 -0.19 -0.04 3.22 2.55 2oqxA1 ARG 21 HD3 -0.42 -0.04 -0.02 -0.04 3.22 2.70 2oqxA1 THR 22 H -0.17 0.21 0.11 -0.55 8.28 7.88 2oqxA1 THR 22 HA -0.21 0.10 0.71 -0.75 4.39 4.24 2oqxA1 THR 22 HB -0.02 -0.10 0.09 -0.04 4.32 4.24 2oqxA1 THR 22 HG23 -0.21 0.04 -0.12 -0.04 1.22 0.89 2oqxA1 THR 23 H -0.03 0.05 0.17 -0.55 8.28 7.92 2oqxA1 THR 23 HA -0.03 0.26 0.75 -0.75 4.39 4.62 2oqxA1 THR 23 HB 0.01 -0.04 0.17 -0.04 4.32 4.41 2oqxA1 THR 23 HG23 -0.02 0.05 0.02 -0.04 1.22 1.22 2oqxA1 ARG 24 H -0.01 0.19 0.18 -0.55 8.46 8.26 2oqxA1 ARG 24 HA -0.04 0.29 0.46 -0.75 4.34 4.30 2oqxA1 ARG 24 HB2 -0.04 0.11 0.16 -0.04 1.90 2.09 2oqxA1 ARG 24 HB3 -0.02 -0.10 0.17 -0.04 1.80 1.81 2oqxA1 ARG 24 HG2 -0.03 0.02 -0.00 -0.04 1.67 1.62 2oqxA1 ARG 24 HG3 -0.02 -0.06 -0.18 -0.04 1.67 1.37 2oqxA1 ARG 24 HD2 -0.05 -0.10 0.13 -0.04 3.22 3.15 2oqxA1 ARG 24 HD3 -0.08 0.21 0.05 -0.04 3.22 3.36 2oqxA1 ALA 25 H 0.02 0.07 -0.07 -0.55 8.40 7.88 2oqxA1 ALA 25 HA 0.01 0.12 0.39 -0.75 4.34 4.11 2oqxA1 ALA 25 HB3 0.03 0.02 0.05 -0.04 1.41 1.47 2oqxA1 TYR 26 H 0.15 0.02 -0.33 -0.55 8.29 7.57 2oqxA1 TYR 26 HA 0.02 0.06 0.43 -0.75 4.56 4.31 2oqxA1 TYR 26 HB2 0.00 -0.06 0.13 -0.04 3.06 3.08 2oqxA1 TYR 26 HB3 -0.01 0.12 0.17 -0.04 2.98 3.22 2oqxA1 TYR 26 HD2 0.03 0.04 -0.12 -0.04 7.15 7.06 2oqxA1 TYR 26 HE2 0.06 0.03 -0.03 -0.04 6.85 6.87 2oqxA1 ARG 27 H 0.12 0.52 -0.09 -0.55 8.46 8.46 2oqxA1 ARG 27 HA 0.16 0.02 0.45 -0.75 4.34 4.22 2oqxA1 ARG 27 HB2 -0.12 0.15 0.17 -0.04 1.90 2.05 2oqxA1 ARG 27 HB3 -0.45 -0.01 -0.03 -0.04 1.80 1.27 2oqxA1 ARG 27 HG2 -0.01 -0.02 0.02 -0.04 1.67 1.62 2oqxA1 ARG 27 HG3 0.00 0.02 -0.03 -0.04 1.67 1.62 2oqxA1 ARG 27 HD2 -0.98 0.06 0.05 -0.04 3.22 2.31 2oqxA1 ARG 27 HD3 -0.21 -0.07 -0.06 -0.04 3.22 2.84 2oqxA1 GLU 28 H 0.00 0.57 -0.14 -0.55 8.60 8.49 2oqxA1 GLU 28 HA 0.03 0.03 0.41 -0.75 4.29 4.00 2oqxA1 GLU 28 HB2 0.00 0.07 0.17 -0.04 2.09 2.30 2oqxA1 GLU 28 HB3 0.01 -0.04 0.01 -0.04 1.99 1.92 2oqxA1 GLU 28 HG2 -0.01 0.23 0.07 -0.04 2.34 2.59 2oqxA1 GLU 28 HG3 -0.00 -0.10 -0.06 -0.04 2.34 2.14 2oqxA1 GLU 29 H -0.04 0.46 -0.20 -0.55 8.60 8.28 2oqxA1 GLU 29 HA -0.03 0.03 0.48 -0.75 4.29 4.02 2oqxA1 GLU 29 HB2 -0.16 0.12 0.18 -0.04 2.09 2.19 2oqxA1 GLU 29 HB3 -0.10 -0.05 0.03 -0.04 1.99 1.83 2oqxA1 GLU 29 HG2 -0.03 -0.03 0.03 -0.04 2.34 2.28 2oqxA1 GLU 29 HG3 -0.03 0.12 0.08 -0.04 2.34 2.46 2oqxA1 ALA 30 H -0.10 0.49 -0.13 -0.55 8.40 8.11 2oqxA1 ALA 30 HA -0.10 0.00 0.44 -0.75 4.34 3.93 2oqxA1 ALA 30 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 2oqxA1 ILE 31 H 0.14 0.73 -0.06 -0.55 8.25 8.52 2oqxA1 ILE 31 HA -0.02 0.02 0.31 -0.75 4.18 3.74 2oqxA1 ILE 31 HB 0.31 0.06 0.06 -0.04 1.89 2.28 2oqxA1 ILE 31 HG12 0.09 0.04 -0.02 -0.04 1.49 1.56 2oqxA1 ILE 31 HG13 0.03 -0.10 -0.04 -0.04 1.21 1.06 2oqxA1 ILE 31 HG23 0.08 0.05 -0.01 -0.04 0.93 1.00 2oqxA1 ILE 31 HD13 -0.07 0.00 -0.12 -0.04 0.88 0.65 2oqxA1 ILE 32 H 0.02 0.34 -0.41 -0.55 8.25 7.65 2oqxA1 ILE 32 HA 0.01 0.03 0.52 -0.75 4.18 3.99 2oqxA1 ILE 32 HB -0.00 0.12 0.17 -0.04 1.89 2.13 2oqxA1 ILE 32 HG12 0.01 -0.06 0.04 -0.04 1.49 1.44 2oqxA1 ILE 32 HG13 0.01 0.22 0.11 -0.04 1.21 1.52 2oqxA1 ILE 32 HG23 0.01 -0.01 -0.06 -0.04 0.93 0.82 2oqxA1 ILE 32 HD13 0.00 -0.04 -0.01 -0.04 0.88 0.80 2oqxA1 LYS 33 H -0.01 0.50 -0.07 -0.55 8.42 8.29 2oqxA1 LYS 33 HA -0.00 0.00 0.44 -0.75 4.32 4.00 2oqxA1 LYS 33 HB2 -0.03 0.15 0.21 -0.04 1.87 2.15 2oqxA1 LYS 33 HB3 -0.01 -0.04 0.02 -0.04 1.79 1.72 2oqxA1 LYS 33 HG2 -0.02 -0.06 0.06 -0.04 1.46 1.40 2oqxA1 LYS 33 HG3 -0.04 0.16 0.09 -0.04 1.46 1.63 2oqxA1 LYS 33 HD2 -0.07 -0.01 -0.01 -0.04 1.69 1.56 2oqxA1 LYS 33 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.60 2oqxA1 LYS 33 HE2 -0.03 -0.02 -0.00 -0.04 2.99 2.90 2oqxA1 LYS 33 HE3 -0.06 -0.01 -0.04 -0.04 2.99 2.84 2oqxA1 SER 34 H -0.01 0.34 -0.37 -0.55 8.46 7.87 2oqxA1 SER 34 HA 0.02 0.15 0.53 -0.75 4.49 4.44 2oqxA1 SER 34 HB2 -0.03 -0.08 -0.08 -0.04 3.95 3.71 2oqxA1 SER 34 HB3 0.00 0.06 -0.05 -0.04 3.93 3.91 2oqxA1 GLY 35 H 0.02 0.40 -0.72 -0.55 8.43 7.58 2oqxA1 GLY 35 HA2 0.04 0.13 0.36 -0.51 4.01 4.03 2oqxA1 GLY 35 HA3 0.07 -0.04 0.42 -0.51 4.01 3.96 2oqxA1 MET 36 H 0.01 0.63 0.02 -0.55 8.47 8.58 2oqxA1 MET 36 HA -0.01 -0.04 0.21 -0.75 4.52 3.93 2oqxA1 MET 36 HB2 -0.04 0.10 -0.18 -0.04 2.15 1.99 2oqxA1 MET 36 HB3 -0.05 -0.08 0.05 -0.04 2.03 1.91 2oqxA1 MET 36 HG2 0.00 0.11 -0.20 -0.04 2.63 2.50 2oqxA1 MET 36 HG3 -0.01 -0.11 -0.28 -0.04 2.56 2.11 2oqxA1 MET 36 HE3 0.00 -0.01 -0.08 -0.04 2.10 1.96 2oqxA1 ASN 37 H 0.00 0.19 -0.46 -0.55 8.53 7.71 2oqxA1 ASN 37 HA 0.01 0.08 0.74 -0.75 4.76 4.83 2oqxA1 ASN 37 HB2 0.11 0.17 -0.19 -0.04 2.88 2.94 2oqxA1 ASN 37 HB3 0.13 0.18 0.12 -0.04 2.79 3.18 2oqxA1 ASN 37 HD21 0.39 0.20 -0.18 -0.04 7.03 7.39 2oqxA1 ASN 37 HD22 0.30 0.55 -0.10 -0.04 7.74 8.44 2oqxA1 PRO 38 HA -0.17 0.05 0.35 -0.51 4.44 4.16 2oqxA1 PRO 38 HB2 -0.20 0.04 -0.00 -0.04 2.28 2.07 2oqxA1 PRO 38 HB3 -0.16 0.01 0.06 -0.04 2.02 1.89 2oqxA1 PRO 38 HG2 -0.07 0.04 -0.00 -0.04 2.03 1.96 2oqxA1 PRO 38 HG3 -0.09 0.05 -0.07 -0.04 2.03 1.89 2oqxA1 PRO 38 HD2 -0.02 0.08 0.16 -0.04 3.68 3.86 2oqxA1 PRO 38 HD3 -0.05 0.20 -0.07 -0.04 3.65 3.69 2oqxA1 PHE 39 H 0.16 0.12 -0.37 -0.55 8.34 7.70 2oqxA1 PHE 39 HA 0.08 -0.01 0.38 -0.75 4.62 4.32 2oqxA1 PHE 39 HB2 0.17 0.10 0.07 -0.04 3.15 3.45 2oqxA1 PHE 39 HB3 0.17 0.15 0.08 -0.04 3.06 3.42 2oqxA1 PHE 39 HD2 0.21 0.10 0.04 -0.04 7.28 7.60 2oqxA1 PHE 39 HE2 0.28 -0.06 -0.03 -0.04 7.38 7.52 2oqxA1 PHE 39 HZ 0.32 -0.04 -0.04 -0.04 7.32 7.51 2oqxA1 LEU 40 H 0.14 0.54 -0.31 -0.55 8.37 8.19 2oqxA1 LEU 40 HA 0.10 0.11 0.74 -0.75 4.35 4.54 2oqxA1 LEU 40 HB2 0.07 0.20 0.14 -0.04 1.64 2.01 2oqxA1 LEU 40 HB3 0.06 -0.12 0.15 -0.04 1.64 1.69 2oqxA1 LEU 40 HG 0.18 -0.03 -0.08 -0.04 1.64 1.68 2oqxA1 LEU 40 HD13 0.12 0.08 -0.11 -0.04 0.93 0.98 2oqxA1 LEU 40 HD23 0.10 -0.03 0.03 -0.04 0.89 0.94 2oqxA1 LEU 41 H -0.01 0.42 -0.33 -0.55 8.37 7.90 2oqxA1 LEU 41 HA -0.04 0.03 0.53 -0.75 4.35 4.12 2oqxA1 LEU 41 HB2 -0.14 0.18 0.03 -0.04 1.64 1.67 2oqxA1 LEU 41 HB3 -0.14 0.01 -0.14 -0.04 1.64 1.34 2oqxA1 LEU 41 HG -0.23 -0.01 -0.12 -0.04 1.64 1.24 2oqxA1 LEU 41 HD13 -0.94 -0.01 -0.09 -0.04 0.93 -0.15 2oqxA1 LEU 41 HD23 -0.23 -0.01 -0.20 -0.04 0.89 0.41 2oqxA1 ASP 42 H 0.02 0.07 0.11 -0.55 8.40 8.06 2oqxA1 ASP 42 HA 0.04 0.14 0.47 -0.75 4.63 4.53 2oqxA1 ASP 42 HB2 0.08 -0.05 0.09 -0.04 2.71 2.79 2oqxA1 ASP 42 HB3 0.06 -0.11 0.05 -0.04 2.70 2.66 2oqxA1 SER 43 H 0.04 0.17 0.16 -0.55 8.46 8.28 2oqxA1 SER 43 HA 0.05 0.13 0.35 -0.75 4.49 4.27 2oqxA1 SER 43 HB2 0.04 0.06 0.13 -0.04 3.95 4.13 2oqxA1 SER 43 HB3 0.04 -0.07 0.13 -0.04 3.93 3.99 2oqxA1 GLU 44 H 0.06 0.03 -0.20 -0.55 8.60 7.94 2oqxA1 GLU 44 HA 0.07 0.15 0.38 -0.75 4.29 4.14 2oqxA1 GLU 44 HB2 0.07 -0.03 -0.04 -0.04 2.09 2.06 2oqxA1 GLU 44 HB3 0.05 0.00 0.04 -0.04 1.99 2.05 2oqxA1 GLU 44 HG2 0.04 0.07 0.03 -0.04 2.34 2.44 2oqxA1 GLU 44 HG3 0.05 -0.07 0.05 -0.04 2.34 2.33 2oqxA1 ASP 45 H 0.12 0.29 -0.56 -0.55 8.40 7.69 2oqxA1 ASP 45 HA 0.20 0.10 0.58 -0.75 4.63 4.75 2oqxA1 ASP 45 HB2 0.16 0.12 0.02 -0.04 2.71 2.97 2oqxA1 ASP 45 HB3 0.38 -0.03 0.09 -0.04 2.70 3.10 2oqxA1 VAL 46 H 0.15 0.48 -0.44 -0.55 8.24 7.88 2oqxA1 VAL 46 HA 0.36 0.13 0.84 -0.75 4.13 4.71 2oqxA1 VAL 46 HB 0.10 0.10 0.09 -0.04 2.12 2.38 2oqxA1 VAL 46 HG13 0.11 -0.04 -0.34 -0.04 0.97 0.66 2oqxA1 VAL 46 HG23 0.03 0.02 -0.21 -0.04 0.95 0.75 2oqxA1 PHE 47 H 0.32 0.35 0.24 -0.55 8.34 8.69 2oqxA1 PHE 47 HA 0.04 0.10 0.52 -0.75 4.62 4.53 2oqxA1 PHE 47 HB2 0.01 -0.03 0.12 -0.04 3.15 3.22 2oqxA1 PHE 47 HB3 0.03 0.11 0.18 -0.04 3.06 3.34 2oqxA1 PHE 47 HD2 -0.06 0.14 0.00 -0.04 7.28 7.32 2oqxA1 PHE 47 HE2 -0.58 -0.03 -0.02 -0.04 7.38 6.70 2oqxA1 PHE 47 HZ -0.18 -0.09 -0.03 -0.04 7.32 6.99 2oqxA1 ILE 48 H 0.06 0.45 0.03 -0.55 8.25 8.24 2oqxA1 ILE 48 HA -0.53 0.15 0.82 -0.75 4.18 3.86 2oqxA1 ILE 48 HB -0.16 -0.03 0.07 -0.04 1.89 1.74 2oqxA1 ILE 48 HG12 -1.02 0.02 -0.10 -0.04 1.49 0.35 2oqxA1 ILE 48 HG13 -0.96 -0.02 -0.42 -0.04 1.21 -0.23 2oqxA1 ILE 48 HG23 -0.73 -0.01 -0.16 -0.04 0.93 -0.02 2oqxA1 ILE 48 HD13 -0.08 -0.01 -0.06 -0.04 0.88 0.69 2oqxA1 ASP 49 H 0.07 0.25 0.01 -0.55 8.40 8.18 2oqxA1 ASP 49 HA 0.02 0.06 0.86 -0.75 4.63 4.82 2oqxA1 ASP 49 HB2 0.08 0.12 0.01 -0.04 2.71 2.88 2oqxA1 ASP 49 HB3 0.11 0.03 0.19 -0.04 2.70 2.99 2oqxA1 LEU 50 H -0.00 0.59 0.31 -0.55 8.37 8.72 2oqxA1 LEU 50 HA 0.05 0.20 0.75 -0.75 4.35 4.60 2oqxA1 LEU 50 HB2 0.01 0.10 0.19 -0.04 1.64 1.90 2oqxA1 LEU 50 HB3 0.02 -0.07 0.31 -0.04 1.64 1.86 2oqxA1 LEU 50 HG -0.07 0.01 -0.17 -0.04 1.64 1.37 2oqxA1 LEU 50 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.83 2oqxA1 LEU 50 HD23 -0.09 0.06 -0.15 -0.04 0.89 0.67 2oqxA1 LEU 51 H 0.03 0.08 -0.34 -0.55 8.37 7.58 2oqxA1 LEU 51 HA -0.00 -0.02 0.30 -0.75 4.35 3.87 2oqxA1 LEU 51 HB2 0.00 0.01 -0.01 -0.04 1.64 1.61 2oqxA1 LEU 51 HB3 0.06 0.00 -0.00 -0.04 1.64 1.66 2oqxA1 LEU 51 HG -0.14 -0.04 -0.11 -0.04 1.64 1.31 2oqxA1 LEU 51 HD13 0.05 0.02 -0.08 -0.04 0.93 0.88 2oqxA1 LEU 51 HD23 0.23 -0.01 -0.18 -0.04 0.89 0.89 2oqxA1 THR 52 H 0.07 0.30 -0.11 -0.55 8.28 8.00 2oqxA1 THR 52 HA 0.09 0.15 0.51 -0.75 4.39 4.38 2oqxA1 THR 52 HB 0.12 0.14 -0.18 -0.04 4.32 4.36 2oqxA1 THR 52 HG23 0.09 0.02 -0.16 -0.04 1.22 1.12 2oqxA1 ASP 53 H 0.08 0.16 0.06 -0.55 8.40 8.15 2oqxA1 ASP 53 HA 0.08 0.20 0.66 -0.75 4.63 4.81 2oqxA1 ASP 53 HB2 0.08 0.01 0.03 -0.04 2.71 2.80 2oqxA1 ASP 53 HB3 0.08 -0.02 -0.32 -0.04 2.70 2.39 2oqxA1 SER 54 H 0.07 0.03 -0.17 -0.55 8.46 7.84 2oqxA1 SER 54 HA 0.05 0.27 0.61 -0.75 4.49 4.66 2oqxA1 SER 54 HB2 0.07 -0.07 0.05 -0.04 3.95 3.96 2oqxA1 SER 54 HB3 0.07 0.03 0.11 -0.04 3.93 4.10 2oqxA1 GLY 55 H 0.04 0.71 0.40 -0.55 8.43 9.03 2oqxA1 GLY 55 HA2 0.02 0.15 0.27 -0.51 4.01 3.94 2oqxA1 GLY 55 HA3 0.03 0.06 0.44 -0.51 4.01 4.03 2oqxA1 THR 56 H 0.03 0.09 -0.62 -0.55 8.28 7.24 2oqxA1 THR 56 HA 0.01 0.22 0.74 -0.75 4.39 4.60 2oqxA1 THR 56 HB 0.03 0.01 0.10 -0.04 4.32 4.41 2oqxA1 THR 56 HG23 0.04 0.04 -0.20 -0.04 1.22 1.07 2oqxA1 GLY 57 H 0.00 -0.01 -0.21 -0.55 8.43 7.67 2oqxA1 GLY 57 HA2 -0.03 0.15 0.48 -0.51 4.01 4.10 2oqxA1 GLY 57 HA3 -0.01 -0.07 0.32 -0.51 4.01 3.74 2oqxA1 ALA 58 H -0.13 0.45 0.10 -0.55 8.40 8.28 2oqxA1 ALA 58 HA -0.13 0.08 0.55 -0.75 4.34 4.09 2oqxA1 ALA 58 HB3 -0.23 -0.00 0.13 -0.04 1.41 1.26 2oqxA1 VAL 59 H -0.16 0.14 0.20 -0.55 8.24 7.87 2oqxA1 VAL 59 HA -0.19 0.25 0.86 -0.75 4.13 4.30 2oqxA1 VAL 59 HB -0.10 -0.14 0.09 -0.04 2.12 1.93 2oqxA1 VAL 59 HG13 -0.07 0.10 -0.09 -0.04 0.97 0.86 2oqxA1 VAL 59 HG23 -0.09 0.00 -0.09 -0.04 0.95 0.73 2oqxA1 THR 60 H -0.16 0.10 0.14 -0.55 8.28 7.81 2oqxA1 THR 60 HA -0.21 0.24 0.68 -0.75 4.39 4.34 2oqxA1 THR 60 HB -0.12 -0.05 0.18 -0.04 4.32 4.28 2oqxA1 THR 60 HG23 -0.24 0.06 0.01 -0.04 1.22 1.00 2oqxA1 GLN 61 H -0.10 0.21 0.18 -0.55 8.47 8.22 2oqxA1 GLN 61 HA -0.06 0.14 0.41 -0.75 4.36 4.10 2oqxA1 GLN 61 HB2 -0.05 -0.05 0.16 -0.04 2.15 2.17 2oqxA1 GLN 61 HB3 -0.04 0.06 0.00 -0.04 2.02 1.99 2oqxA1 GLN 61 HG2 -0.05 0.05 0.06 -0.04 2.40 2.42 2oqxA1 GLN 61 HG3 -0.06 0.00 0.13 -0.04 2.39 2.42 2oqxA1 GLN 61 HE21 -0.02 0.03 0.01 -0.04 6.97 6.94 2oqxA1 GLN 61 HE22 -0.03 0.02 0.01 -0.04 7.69 7.65 2oqxA1 SER 62 H -0.06 0.10 -0.06 -0.55 8.46 7.90 2oqxA1 SER 62 HA -0.03 0.11 0.40 -0.75 4.49 4.21 2oqxA1 SER 62 HB2 -0.04 -0.04 0.05 -0.04 3.95 3.88 2oqxA1 SER 62 HB3 -0.03 0.07 -0.03 -0.04 3.93 3.90 2oqxA1 MET 63 H -0.06 0.03 -0.38 -0.55 8.47 7.50 2oqxA1 MET 63 HA -0.02 0.09 0.45 -0.75 4.52 4.29 2oqxA1 MET 63 HB2 -0.08 0.01 0.14 -0.04 2.15 2.18 2oqxA1 MET 63 HB3 -0.05 0.10 -0.02 -0.04 2.03 2.02 2oqxA1 MET 63 HG2 -0.02 0.12 0.03 -0.04 2.63 2.72 2oqxA1 MET 63 HG3 -0.05 -0.12 -0.05 -0.04 2.56 2.31 2oqxA1 MET 63 HE3 -0.04 0.13 -0.04 -0.04 2.10 2.10 2oqxA1 GLN 64 H -0.06 0.46 -0.15 -0.55 8.47 8.18 2oqxA1 GLN 64 HA -0.03 0.05 0.42 -0.75 4.36 4.05 2oqxA1 GLN 64 HB2 -0.06 0.04 0.05 -0.04 2.15 2.14 2oqxA1 GLN 64 HB3 -0.05 0.06 0.12 -0.04 2.02 2.11 2oqxA1 GLN 64 HG2 -0.03 -0.02 -0.17 -0.04 2.40 2.14 2oqxA1 GLN 64 HG3 -0.03 -0.00 0.02 -0.04 2.39 2.33 2oqxA1 GLN 64 HE21 -0.04 -0.00 -0.04 -0.04 6.97 6.84 2oqxA1 GLN 64 HE22 -0.04 0.01 -0.02 -0.04 7.69 7.60 2oqxA1 ALA 65 H -0.03 0.57 -0.10 -0.55 8.40 8.29 2oqxA1 ALA 65 HA -0.02 0.03 0.35 -0.75 4.34 3.94 2oqxA1 ALA 65 HB3 -0.02 0.01 0.06 -0.04 1.41 1.42 2oqxA1 ALA 66 H -0.02 0.42 -0.44 -0.55 8.40 7.82 2oqxA1 ALA 66 HA -0.01 -0.01 0.30 -0.75 4.34 3.87 2oqxA1 ALA 66 HB3 -0.00 0.04 -0.11 -0.04 1.41 1.29 2oqxA1 MET 67 H -0.01 0.48 -0.39 -0.55 8.47 8.00 2oqxA1 MET 67 HA -0.00 -0.07 0.42 -0.75 4.52 4.11 2oqxA1 MET 67 HB2 -0.01 0.29 0.11 -0.04 2.15 2.49 2oqxA1 MET 67 HB3 -0.01 -0.09 0.03 -0.04 2.03 1.92 2oqxA1 MET 67 HG2 -0.01 0.13 0.07 -0.04 2.63 2.78 2oqxA1 MET 67 HG3 -0.01 0.01 0.03 -0.04 2.56 2.54 2oqxA1 MET 67 HE3 -0.00 -0.00 -0.03 -0.04 2.10 2.02 2oqxA1 MET 68 H -0.01 0.57 -0.40 -0.55 8.47 8.08 2oqxA1 MET 68 HA -0.01 0.11 0.82 -0.75 4.52 4.69 2oqxA1 MET 68 HB2 -0.01 0.18 0.11 -0.04 2.15 2.39 2oqxA1 MET 68 HB3 -0.01 -0.04 0.19 -0.04 2.03 2.12 2oqxA1 MET 68 HG2 -0.01 -0.02 0.01 -0.04 2.63 2.57 2oqxA1 MET 68 HG3 -0.01 -0.02 -0.11 -0.04 2.56 2.38 2oqxA1 MET 68 HE3 -0.01 -0.01 -0.00 -0.04 2.10 2.04 2oqxA1 ARG 69 H -0.00 0.52 -0.27 -0.55 8.46 8.15 2oqxA1 ARG 69 HA -0.00 0.22 0.85 -0.75 4.34 4.65 2oqxA1 ARG 69 HB2 -0.00 0.10 0.09 -0.04 1.90 2.04 2oqxA1 ARG 69 HB3 -0.00 -0.07 0.16 -0.04 1.80 1.85 2oqxA1 ARG 69 HG2 -0.01 0.04 -0.07 -0.04 1.67 1.59 2oqxA1 ARG 69 HG3 -0.01 0.05 -0.21 -0.04 1.67 1.46 2oqxA1 ARG 69 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 2oqxA1 ARG 69 HD3 -0.01 -0.01 -0.06 -0.04 3.22 3.10 2oqxA1 GLY 70 H -0.00 0.17 -0.27 -0.55 8.43 7.79 2oqxA1 GLY 70 HA2 0.00 0.05 0.15 -0.51 4.01 3.70 2oqxA1 GLY 70 HA3 0.00 -0.14 0.14 -0.51 4.01 3.50 2oqxA1 ASP 71 H -0.01 0.13 0.15 -0.55 8.40 8.13 2oqxA1 ASP 71 HA -0.01 0.22 0.81 -0.75 4.63 4.90 2oqxA1 ASP 71 HB2 -0.02 0.18 0.12 -0.04 2.71 2.95 2oqxA1 ASP 71 HB3 -0.04 -0.26 0.31 -0.04 2.70 2.67 2oqxA1 GLU 72 H -0.00 0.28 0.05 -0.55 8.60 8.38 2oqxA1 GLU 72 HA 0.00 0.09 0.56 -0.75 4.29 4.19 2oqxA1 GLU 72 HB2 0.01 0.06 0.05 -0.04 2.09 2.16 2oqxA1 GLU 72 HB3 0.01 0.06 0.15 -0.04 1.99 2.18 2oqxA1 GLU 72 HG2 0.00 0.09 -0.01 -0.04 2.34 2.38 2oqxA1 GLU 72 HG3 0.00 0.09 0.03 -0.04 2.34 2.42 2oqxA1 ALA 73 H -0.01 -0.06 -0.47 -0.55 8.40 7.32 2oqxA1 ALA 73 HA 0.03 0.04 0.36 -0.75 4.34 4.01 2oqxA1 ALA 73 HB3 -0.01 0.00 -0.01 -0.04 1.41 1.35 2oqxA1 TYR 74 H 0.13 0.10 0.19 -0.55 8.29 8.16 2oqxA1 TYR 74 HA -0.02 0.12 0.42 -0.75 4.56 4.32 2oqxA1 TYR 74 HB2 -0.04 0.01 0.15 -0.04 3.06 3.14 2oqxA1 TYR 74 HB3 -0.04 -0.04 0.12 -0.04 2.98 2.98 2oqxA1 TYR 74 HD2 -0.03 -0.02 -0.05 -0.04 7.15 7.01 2oqxA1 TYR 74 HE2 0.04 -0.03 0.02 -0.04 6.85 6.84 2oqxA1 SER 75 H 0.04 0.13 -0.09 -0.55 8.46 7.99 2oqxA1 SER 75 HA -0.20 0.19 0.76 -0.75 4.49 4.50 2oqxA1 SER 75 HB2 -0.00 0.01 0.06 -0.04 3.95 3.97 2oqxA1 SER 75 HB3 -0.05 0.11 -0.10 -0.04 3.93 3.84 2oqxA1 GLY 76 H 0.01 0.22 0.12 -0.55 8.43 8.22 2oqxA1 GLY 76 HA2 0.12 0.07 0.30 -0.51 4.01 3.98 2oqxA1 GLY 76 HA3 0.03 0.11 0.45 -0.51 4.01 4.10 2oqxA1 SER 77 H -0.13 0.11 -0.35 -0.55 8.46 7.54 2oqxA1 SER 77 HA -0.16 0.06 0.39 -0.75 4.49 4.03 2oqxA1 SER 77 HB2 -0.07 0.33 -0.00 -0.04 3.95 4.17 2oqxA1 SER 77 HB3 -0.03 -0.03 0.11 -0.04 3.93 3.93 2oqxA1 ARG 78 H -0.16 0.20 0.26 -0.55 8.46 8.20 2oqxA1 ARG 78 HA -0.24 0.14 0.47 -0.75 4.34 3.95 2oqxA1 ARG 78 HB2 0.01 0.05 0.11 -0.04 1.90 2.03 2oqxA1 ARG 78 HB3 -0.04 0.09 0.16 -0.04 1.80 1.98 2oqxA1 ARG 78 HG2 -0.05 -0.13 0.17 -0.04 1.67 1.62 2oqxA1 ARG 78 HG3 -0.02 0.04 -0.11 -0.04 1.67 1.54 2oqxA1 ARG 78 HD2 0.00 0.04 -0.00 -0.04 3.22 3.22 2oqxA1 ARG 78 HD3 -0.00 0.02 0.04 -0.04 3.22 3.24 2oqxA1 SER 79 H -0.06 0.05 -0.19 -0.55 8.46 7.71 2oqxA1 SER 79 HA 0.01 0.16 0.48 -0.75 4.49 4.38 2oqxA1 SER 79 HB2 0.01 0.08 0.13 -0.04 3.95 4.13 2oqxA1 SER 79 HB3 0.02 0.12 0.07 -0.04 3.93 4.10 2oqxA1 TYR 80 H 0.04 0.11 -0.25 -0.55 8.29 7.64 2oqxA1 TYR 80 HA 0.02 0.08 0.47 -0.75 4.56 4.38 2oqxA1 TYR 80 HB2 -0.03 0.04 0.09 -0.04 3.06 3.12 2oqxA1 TYR 80 HB3 -0.11 0.12 0.14 -0.04 2.98 3.08 2oqxA1 TYR 80 HD2 0.12 -0.05 0.00 -0.04 7.15 7.18 2oqxA1 TYR 80 HE2 0.18 0.05 -0.02 -0.04 6.85 7.03 2oqxA1 TYR 81 H -0.07 0.45 -0.17 -0.55 8.29 7.95 2oqxA1 TYR 81 HA -0.39 0.05 0.33 -0.75 4.56 3.80 2oqxA1 TYR 81 HB2 -0.04 0.08 0.13 -0.04 3.06 3.19 2oqxA1 TYR 81 HB3 -0.07 0.00 -0.02 -0.04 2.98 2.85 2oqxA1 TYR 81 HD2 -0.09 -0.05 -0.07 -0.04 7.15 6.90 2oqxA1 TYR 81 HE2 0.16 -0.02 -0.04 -0.04 6.85 6.91 2oqxA1 ALA 82 H 0.04 0.44 -0.29 -0.55 8.40 8.05 2oqxA1 ALA 82 HA 0.02 0.04 0.43 -0.75 4.34 4.08 2oqxA1 ALA 82 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 2oqxA1 LEU 83 H -0.01 0.43 -0.26 -0.55 8.37 7.98 2oqxA1 LEU 83 HA 0.02 0.01 0.44 -0.75 4.35 4.06 2oqxA1 LEU 83 HB2 0.04 0.08 0.12 -0.04 1.64 1.84 2oqxA1 LEU 83 HB3 0.03 0.13 0.17 -0.04 1.64 1.93 2oqxA1 LEU 83 HG 0.04 -0.01 -0.24 -0.04 1.64 1.39 2oqxA1 LEU 83 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.83 2oqxA1 LEU 83 HD23 0.09 -0.01 0.01 -0.04 0.89 0.94 2oqxA1 ALA 84 H -0.19 0.59 -0.13 -0.55 8.40 8.12 2oqxA1 ALA 84 HA -0.07 -0.01 0.35 -0.75 4.34 3.86 2oqxA1 ALA 84 HB3 -0.31 0.03 0.06 -0.04 1.41 1.15 2oqxA1 GLU 85 H -0.06 0.53 -0.27 -0.55 8.60 8.25 2oqxA1 GLU 85 HA -0.05 0.03 0.45 -0.75 4.29 3.97 2oqxA1 GLU 85 HB2 -0.04 0.03 0.10 -0.04 2.09 2.15 2oqxA1 GLU 85 HB3 0.00 0.12 0.16 -0.04 1.99 2.23 2oqxA1 GLU 85 HG2 -0.00 -0.03 -0.03 -0.04 2.34 2.24 2oqxA1 GLU 85 HG3 0.02 -0.02 -0.18 -0.04 2.34 2.11 2oqxA1 SER 86 H 0.01 0.50 -0.18 -0.55 8.46 8.24 2oqxA1 SER 86 HA 0.08 0.01 0.43 -0.75 4.49 4.25 2oqxA1 SER 86 HB2 -0.01 0.12 0.21 -0.04 3.95 4.23 2oqxA1 SER 86 HB3 -0.14 -0.07 0.03 -0.04 3.93 3.70 2oqxA1 VAL 87 H -0.03 0.50 -0.19 -0.55 8.24 7.97 2oqxA1 VAL 87 HA 0.09 -0.05 0.34 -0.75 4.13 3.76 2oqxA1 VAL 87 HB -0.01 0.18 0.08 -0.04 2.12 2.34 2oqxA1 VAL 87 HG13 0.02 0.02 -0.22 -0.04 0.97 0.75 2oqxA1 VAL 87 HG23 0.01 0.01 -0.06 -0.04 0.95 0.87 2oqxA1 LYS 88 H -0.03 0.51 -0.24 -0.55 8.42 8.10 2oqxA1 LYS 88 HA 0.00 0.06 0.29 -0.75 4.32 3.92 2oqxA1 LYS 88 HB2 -0.07 0.12 0.07 -0.04 1.87 1.95 2oqxA1 LYS 88 HB3 -0.05 0.05 0.13 -0.04 1.79 1.88 2oqxA1 LYS 88 HG2 -0.04 -0.03 -0.27 -0.04 1.46 1.08 2oqxA1 LYS 88 HG3 -0.05 -0.00 -0.20 -0.04 1.46 1.17 2oqxA1 LYS 88 HD2 -0.10 0.03 -0.03 -0.04 1.69 1.54 2oqxA1 LYS 88 HD3 -0.07 -0.03 -0.04 -0.04 1.68 1.50 2oqxA1 LYS 88 HE2 -0.05 -0.02 -0.07 -0.04 2.99 2.81 2oqxA1 LYS 88 HE3 -0.08 0.01 -0.06 -0.04 2.99 2.82 2oqxA1 ASN 89 H -0.04 0.57 -0.14 -0.55 8.53 8.37 2oqxA1 ASN 89 HA -0.03 0.08 0.49 -0.75 4.76 4.55 2oqxA1 ASN 89 HB2 0.08 0.07 0.11 -0.04 2.88 3.09 2oqxA1 ASN 89 HB3 0.06 -0.08 0.02 -0.04 2.79 2.76 2oqxA1 ASN 89 HD21 0.01 -0.08 -0.03 -0.04 7.03 6.89 2oqxA1 ASN 89 HD22 0.08 -0.01 -0.07 -0.04 7.74 7.69 2oqxA1 ILE 90 H -0.24 0.48 -0.19 -0.55 8.25 7.75 2oqxA1 ILE 90 HA -0.31 0.08 0.66 -0.75 4.18 3.86 2oqxA1 ILE 90 HB -0.86 0.02 0.07 -0.04 1.89 1.08 2oqxA1 ILE 90 HG12 -0.68 -0.07 -0.08 -0.04 1.49 0.61 2oqxA1 ILE 90 HG13 -0.67 0.09 -0.02 -0.04 1.21 0.57 2oqxA1 ILE 90 HG23 -1.14 -0.02 -0.20 -0.04 0.93 -0.47 2oqxA1 ILE 90 HD13 -1.09 -0.01 -0.23 -0.04 0.88 -0.49 2oqxA1 PHE 91 H -0.30 0.55 0.11 -0.55 8.34 8.14 2oqxA1 PHE 91 HA -0.38 0.19 0.72 -0.75 4.62 4.40 2oqxA1 PHE 91 HB2 -0.63 0.01 0.01 -0.04 3.15 2.50 2oqxA1 PHE 91 HB3 -1.20 -0.01 0.00 -0.04 3.06 1.82 2oqxA1 PHE 91 HD2 -1.36 0.06 -0.02 -0.04 7.28 5.92 2oqxA1 PHE 91 HE2 -0.80 -0.04 -0.11 -0.04 7.38 6.39 2oqxA1 PHE 91 HZ -1.51 -0.04 -0.10 -0.04 7.32 5.62 2oqxA1 GLY 92 H -0.02 0.25 -0.13 -0.55 8.43 7.98 2oqxA1 GLY 92 HA2 0.04 0.23 0.34 -0.51 4.01 4.11 2oqxA1 GLY 92 HA3 0.11 0.06 0.50 -0.51 4.01 4.17 2oqxA1 TYR 93 H 0.21 0.09 -0.27 -0.55 8.29 7.76 2oqxA1 TYR 93 HA -0.05 0.22 0.79 -0.75 4.56 4.76 2oqxA1 TYR 93 HB2 -0.05 -0.07 -0.15 -0.04 3.06 2.75 2oqxA1 TYR 93 HB3 -0.05 0.03 -0.35 -0.04 2.98 2.57 2oqxA1 TYR 93 HD2 -0.04 -0.08 -0.70 -0.04 7.15 6.29 2oqxA1 TYR 93 HE2 0.01 0.04 -0.29 -0.04 6.85 6.56 2oqxA1 GLN 94 H -0.12 0.70 0.36 -0.55 8.47 8.86 2oqxA1 GLN 94 HA -0.21 0.08 0.51 -0.75 4.36 3.98 2oqxA1 GLN 94 HB2 -0.60 -0.03 0.06 -0.04 2.15 1.53 2oqxA1 GLN 94 HB3 -0.61 -0.09 0.08 -0.04 2.02 1.36 2oqxA1 GLN 94 HG2 -0.16 -0.04 0.02 -0.04 2.40 2.18 2oqxA1 GLN 94 HG3 -0.13 0.27 0.18 -0.04 2.39 2.67 2oqxA1 GLN 94 HE21 -0.03 -0.14 0.12 -0.04 6.97 6.88 2oqxA1 GLN 94 HE22 -0.06 0.23 0.18 -0.04 7.69 8.00 2oqxA1 TYR 95 H -0.07 0.50 -0.03 -0.55 8.29 8.13 2oqxA1 TYR 95 HA -0.25 0.17 1.00 -0.75 4.56 4.73 2oqxA1 TYR 95 HB2 -0.26 -0.07 0.11 -0.04 3.06 2.80 2oqxA1 TYR 95 HB3 -1.22 0.03 -0.04 -0.04 2.98 1.70 2oqxA1 TYR 95 HD2 -0.38 0.05 -0.17 -0.04 7.15 6.61 2oqxA1 TYR 95 HE2 0.14 -0.08 -0.31 -0.04 6.85 6.56 2oqxA1 THR 96 H 0.11 0.23 0.15 -0.55 8.28 8.22 2oqxA1 THR 96 HA 0.13 0.18 1.10 -0.75 4.39 5.05 2oqxA1 THR 96 HB 0.10 -0.02 0.04 -0.04 4.32 4.40 2oqxA1 THR 96 HG23 0.11 -0.02 -0.30 -0.04 1.22 0.97 2oqxA1 ILE 97 H 0.15 0.47 0.21 -0.55 8.25 8.53 2oqxA1 ILE 97 HA 0.17 0.21 0.96 -0.75 4.18 4.77 2oqxA1 ILE 97 HB 0.09 0.02 0.21 -0.04 1.89 2.18 2oqxA1 ILE 97 HG12 0.14 0.05 -0.06 -0.04 1.49 1.58 2oqxA1 ILE 97 HG13 0.38 -0.11 -0.30 -0.04 1.21 1.15 2oqxA1 ILE 97 HG23 -0.00 0.02 -0.15 -0.04 0.93 0.76 2oqxA1 ILE 97 HD13 0.00 0.02 -0.12 -0.04 0.88 0.74 2oqxA1 PRO 98 HA 0.06 0.14 0.68 -0.51 4.44 4.80 2oqxA1 PRO 98 HB2 0.07 -0.03 0.03 -0.04 2.28 2.31 2oqxA1 PRO 98 HB3 0.09 0.01 0.11 -0.04 2.02 2.19 2oqxA1 PRO 98 HG2 0.23 -0.00 0.06 -0.04 2.03 2.29 2oqxA1 PRO 98 HG3 0.26 0.02 -0.02 -0.04 2.03 2.24 2oqxA1 PRO 98 HD2 0.00 0.13 0.22 -0.04 3.68 3.99 2oqxA1 PRO 98 HD3 0.27 0.26 0.04 -0.04 3.65 4.18 2oqxA1 THR 99 H 0.01 0.51 0.22 -0.55 8.28 8.47 2oqxA1 THR 99 HA -0.16 0.28 0.81 -0.75 4.39 4.56 2oqxA1 THR 99 HB -0.12 0.05 -0.16 -0.04 4.32 4.05 2oqxA1 THR 99 HG23 -0.04 0.07 -0.51 -0.04 1.22 0.70 2oqxA1 HIS 100 H -0.57 0.27 -0.01 -0.55 8.41 7.55 2oqxA1 HIS 100 HA 0.01 0.12 0.74 -0.75 4.63 4.75 2oqxA1 HIS 100 HB2 0.01 0.06 -0.03 -0.04 3.26 3.27 2oqxA1 HIS 100 HB3 0.01 -0.04 -0.21 -0.04 3.20 2.92 2oqxA1 HIS 100 HD2 0.00 0.01 -0.01 -0.04 6.97 6.92 2oqxA1 HIS 100 HE1 0.00 0.20 -0.30 -0.04 7.75 7.61 2oqxA1 ARG 103 HA -0.01 -0.04 0.20 -0.75 4.34 3.74 2oqxA1 ARG 103 HB2 0.01 0.08 0.05 -0.04 1.90 2.00 2oqxA1 ARG 103 HB3 0.01 -0.03 0.08 -0.04 1.80 1.82 2oqxA1 ARG 103 HG2 -0.03 -0.02 -0.08 -0.04 1.67 1.50 2oqxA1 ARG 103 HG3 -0.05 -0.05 -0.04 -0.04 1.67 1.49 2oqxA1 ARG 103 HD2 -0.04 0.08 -0.01 -0.04 3.22 3.21 2oqxA1 ARG 103 HD3 -0.01 -0.06 -0.02 -0.04 3.22 3.08 2oqxA1 GLY 104 H -0.02 0.17 -0.17 -0.55 8.43 7.86 2oqxA1 GLY 104 HA2 -0.00 0.04 0.20 -0.51 4.01 3.74 2oqxA1 GLY 104 HA3 0.03 -0.02 0.36 -0.51 4.01 3.87 2oqxA1 ALA 105 H -0.06 0.16 -0.46 -0.55 8.40 7.49 2oqxA1 ALA 105 HA -0.12 0.06 0.23 -0.75 4.34 3.75 2oqxA1 ALA 105 HB3 -0.04 0.08 -0.08 -0.04 1.41 1.32 2oqxA1 GLU 106 H -0.17 0.25 -0.32 -0.55 8.60 7.81 2oqxA1 GLU 106 HA -0.92 0.08 0.53 -0.75 4.29 3.22 2oqxA1 GLU 106 HB2 -0.63 0.02 -0.08 -0.04 2.09 1.35 2oqxA1 GLU 106 HB3 -0.37 0.02 -0.03 -0.04 1.99 1.57 2oqxA1 GLU 106 HG2 0.07 -0.00 -0.06 -0.04 2.34 2.31 2oqxA1 GLU 106 HG3 -0.07 0.21 -0.05 -0.04 2.34 2.39 2oqxA1 GLN 107 H -0.51 0.05 -0.22 -0.55 8.47 7.24 2oqxA1 GLN 107 HA -0.29 0.13 0.31 -0.75 4.36 3.76 2oqxA1 GLN 107 HB2 -0.04 0.12 0.05 -0.04 2.15 2.24 2oqxA1 GLN 107 HB3 -0.21 -0.04 0.03 -0.04 2.02 1.77 2oqxA1 GLN 107 HG2 -0.19 -0.21 -0.05 -0.04 2.40 1.91 2oqxA1 GLN 107 HG3 -0.13 0.12 -0.33 -0.04 2.39 2.01 2oqxA1 GLN 107 HE21 -0.04 0.03 -0.06 -0.04 6.97 6.86 2oqxA1 GLN 107 HE22 -0.09 -0.04 -0.06 -0.04 7.69 7.46 2oqxA1 ILE 108 H -0.24 0.13 -0.91 -0.55 8.25 6.68 2oqxA1 ILE 108 HA -0.10 0.26 0.86 -0.75 4.18 4.45 2oqxA1 ILE 108 HB -0.05 0.09 0.14 -0.04 1.89 2.03 2oqxA1 ILE 108 HG12 -0.11 -0.22 -0.17 -0.04 1.49 0.95 2oqxA1 ILE 108 HG13 -0.08 0.04 -0.07 -0.04 1.21 1.06 2oqxA1 ILE 108 HG23 -0.04 0.02 -0.11 -0.04 0.93 0.76 2oqxA1 ILE 108 HD13 -0.09 0.04 -0.10 -0.04 0.88 0.69 2oqxA1 TYR 109 H -0.04 0.40 0.13 -0.55 8.29 8.23 2oqxA1 TYR 109 HA -0.05 0.06 0.33 -0.75 4.56 4.15 2oqxA1 TYR 109 HB2 -0.03 -0.02 0.02 -0.04 3.06 2.99 2oqxA1 TYR 109 HB3 -0.04 0.05 0.09 -0.04 2.98 3.04 2oqxA1 TYR 109 HD2 -0.17 0.11 -0.30 -0.04 7.15 6.74 2oqxA1 TYR 109 HE2 -0.26 -0.02 -0.15 -0.04 6.85 6.38 2oqxA1 ILE 110 H -0.57 0.35 -0.31 -0.55 8.25 7.17 2oqxA1 ILE 110 HA -0.26 0.01 0.32 -0.75 4.18 3.49 2oqxA1 ILE 110 HB -0.25 0.17 -0.01 -0.04 1.89 1.76 2oqxA1 ILE 110 HG12 -0.51 -0.04 -0.09 -0.04 1.49 0.81 2oqxA1 ILE 110 HG13 -1.05 -0.06 -0.00 -0.04 1.21 0.06 2oqxA1 ILE 110 HG23 0.06 0.01 -0.28 -0.04 0.93 0.68 2oqxA1 ILE 110 HD13 -0.08 -0.03 -0.17 -0.04 0.88 0.55 2oqxA1 PRO 111 HA 0.02 0.07 0.45 -0.51 4.44 4.47 2oqxA1 PRO 111 HB2 -0.02 0.01 -0.02 -0.04 2.28 2.21 2oqxA1 PRO 111 HB3 -0.01 0.04 0.08 -0.04 2.02 2.09 2oqxA1 PRO 111 HG2 -0.05 0.16 0.08 -0.04 2.03 2.18 2oqxA1 PRO 111 HG3 -0.05 0.17 0.09 -0.04 2.03 2.20 2oqxA1 PRO 111 HD2 -0.15 -0.11 -0.50 -0.04 3.68 2.88 2oqxA1 PRO 111 HD3 -0.08 0.11 -0.04 -0.04 3.65 3.60 2oqxA1 VAL 112 H -0.00 0.41 -0.39 -0.55 8.24 7.71 2oqxA1 VAL 112 HA 0.01 0.03 0.38 -0.75 4.13 3.79 2oqxA1 VAL 112 HB 0.05 0.04 0.07 -0.04 2.12 2.24 2oqxA1 VAL 112 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 2oqxA1 VAL 112 HG23 -0.02 0.04 -0.12 -0.04 0.95 0.80 2oqxA1 LEU 113 H 0.09 0.69 -0.07 -0.55 8.37 8.53 2oqxA1 LEU 113 HA 0.10 -0.02 0.49 -0.75 4.35 4.17 2oqxA1 LEU 113 HB2 0.19 0.07 0.08 -0.04 1.64 1.94 2oqxA1 LEU 113 HB3 0.29 0.18 0.02 -0.04 1.64 2.09 2oqxA1 LEU 113 HG 0.16 0.12 0.05 -0.04 1.64 1.93 2oqxA1 LEU 113 HD13 0.10 -0.03 -0.12 -0.04 0.93 0.84 2oqxA1 LEU 113 HD23 0.18 -0.02 -0.01 -0.04 0.89 1.00 2oqxA1 ILE 114 H 0.13 0.51 -0.18 -0.55 8.25 8.16 2oqxA1 ILE 114 HA 0.13 0.04 0.40 -0.75 4.18 3.99 2oqxA1 ILE 114 HB 0.07 0.07 0.15 -0.04 1.89 2.14 2oqxA1 ILE 114 HG12 0.16 -0.05 -0.04 -0.04 1.49 1.52 2oqxA1 ILE 114 HG13 0.25 0.18 0.03 -0.04 1.21 1.63 2oqxA1 ILE 114 HG23 0.04 0.00 -0.15 -0.04 0.93 0.79 2oqxA1 ILE 114 HD13 0.09 -0.01 -0.11 -0.04 0.88 0.82 2oqxA1 LYS 115 H 0.04 0.58 -0.12 -0.55 8.42 8.37 2oqxA1 LYS 115 HA 0.02 0.02 0.41 -0.75 4.32 4.01 2oqxA1 LYS 115 HB2 0.01 0.07 0.12 -0.04 1.87 2.02 2oqxA1 LYS 115 HB3 0.01 0.08 0.10 -0.04 1.79 1.93 2oqxA1 LYS 115 HG2 0.00 -0.04 -0.12 -0.04 1.46 1.26 2oqxA1 LYS 115 HG3 0.00 -0.03 0.06 -0.04 1.46 1.45 2oqxA1 LYS 115 HD2 -0.00 -0.04 -0.02 -0.04 1.69 1.59 2oqxA1 LYS 115 HD3 -0.00 0.03 -0.01 -0.04 1.68 1.65 2oqxA1 LYS 115 HE2 -0.01 0.06 -0.03 -0.04 2.99 2.97 2oqxA1 LYS 115 HE3 -0.01 -0.03 -0.06 -0.04 2.99 2.84 2oqxA1 LYS 116 H 0.03 0.47 -0.27 -0.55 8.42 8.09 2oqxA1 LYS 116 HA -0.01 -0.02 0.44 -0.75 4.32 3.98 2oqxA1 LYS 116 HB2 -0.01 0.00 0.13 -0.04 1.87 1.95 2oqxA1 LYS 116 HB3 0.03 0.19 0.23 -0.04 1.79 2.20 2oqxA1 LYS 116 HG2 -0.02 0.04 -0.27 -0.04 1.46 1.17 2oqxA1 LYS 116 HG3 -0.05 -0.09 0.01 -0.04 1.46 1.29 2oqxA1 LYS 116 HD2 -0.14 -0.11 -0.01 -0.04 1.69 1.39 2oqxA1 LYS 116 HD3 -0.05 0.08 0.04 -0.04 1.68 1.71 2oqxA1 LYS 116 HE2 -0.43 -0.05 0.01 -0.04 2.99 2.48 2oqxA1 LYS 116 HE3 -0.11 0.09 -0.01 -0.04 2.99 2.92 2oqxA1 ARG 117 H 0.05 0.57 -0.07 -0.55 8.46 8.46 2oqxA1 ARG 117 HA 0.02 -0.00 0.49 -0.75 4.34 4.10 2oqxA1 ARG 117 HB2 0.07 0.11 0.18 -0.04 1.90 2.22 2oqxA1 ARG 117 HB3 0.05 0.06 0.01 -0.04 1.80 1.88 2oqxA1 ARG 117 HG2 0.03 -0.04 0.06 -0.04 1.67 1.69 2oqxA1 ARG 117 HG3 0.04 -0.05 0.09 -0.04 1.67 1.72 2oqxA1 ARG 117 HD2 0.08 0.01 -0.00 -0.04 3.22 3.27 2oqxA1 ARG 117 HD3 0.05 -0.08 -0.42 -0.04 3.22 2.73 2oqxA1 GLU 118 H 0.03 0.40 -0.30 -0.55 8.60 8.17 2oqxA1 GLU 118 HA 0.01 -0.04 0.58 -0.75 4.29 4.09 2oqxA1 GLU 118 HB2 0.02 0.04 0.07 -0.04 2.09 2.18 2oqxA1 GLU 118 HB3 0.02 0.05 0.18 -0.04 1.99 2.20 2oqxA1 GLU 118 HG2 0.01 -0.03 -0.21 -0.04 2.34 2.06 2oqxA1 GLU 118 HG3 0.01 0.11 0.06 -0.04 2.34 2.48 2oqxA1 GLN 119 H 0.01 0.53 -0.10 -0.55 8.47 8.36 2oqxA1 GLN 119 HA 0.00 0.06 0.57 -0.75 4.36 4.25 2oqxA1 GLN 119 HB2 -0.00 0.10 0.17 -0.04 2.15 2.38 2oqxA1 GLN 119 HB3 -0.00 -0.08 0.06 -0.04 2.02 1.95 2oqxA1 GLN 119 HG2 0.00 -0.07 0.03 -0.04 2.40 2.32 2oqxA1 GLN 119 HG3 0.00 0.14 0.10 -0.04 2.39 2.60 2oqxA1 GLN 119 HE21 -0.01 -0.05 -0.03 -0.04 6.97 6.84 2oqxA1 GLN 119 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 2oqxA1 GLU 120 H 0.01 0.42 -0.03 -0.55 8.60 8.44 2oqxA1 GLU 120 HA 0.00 0.12 0.80 -0.75 4.29 4.46 2oqxA1 GLU 120 HB2 0.00 0.04 0.10 -0.04 2.09 2.19 2oqxA1 GLU 120 HB3 -0.00 -0.06 0.06 -0.04 1.99 1.95 2oqxA1 GLU 120 HG2 -0.01 -0.08 -0.01 -0.04 2.34 2.20 2oqxA1 GLU 120 HG3 -0.01 0.31 0.16 -0.04 2.34 2.76 2oqxA1 LYS 121 H 0.01 0.48 0.06 -0.55 8.42 8.42 2oqxA1 LYS 121 HA 0.01 0.18 0.99 -0.75 4.32 4.75 2oqxA1 LYS 121 HB2 0.02 0.13 0.13 -0.04 1.87 2.11 2oqxA1 LYS 121 HB3 0.02 -0.07 0.18 -0.04 1.79 1.88 2oqxA1 LYS 121 HG2 0.02 0.00 -0.07 -0.04 1.46 1.37 2oqxA1 LYS 121 HG3 0.02 -0.11 -0.23 -0.04 1.46 1.09 2oqxA1 LYS 121 HD2 0.04 0.07 0.02 -0.04 1.69 1.78 2oqxA1 LYS 121 HD3 0.04 -0.04 -0.02 -0.04 1.68 1.61 2oqxA1 LYS 121 HE2 0.05 0.19 0.03 -0.04 2.99 3.21 2oqxA1 LYS 121 HE3 0.03 -0.08 -0.02 -0.04 2.99 2.88 2oqxA1 GLY 122 H 0.01 0.17 -0.20 -0.55 8.43 7.86 2oqxA1 GLY 122 HA2 0.01 0.14 0.35 -0.51 4.01 4.00 2oqxA1 GLY 122 HA3 0.01 -0.04 0.40 -0.51 4.01 3.87 2oqxA1 LEU 123 H 0.01 0.25 -0.00 -0.55 8.37 8.09 2oqxA1 LEU 123 HA 0.01 0.11 0.20 -0.75 4.35 3.92 2oqxA1 LEU 123 HB2 0.02 0.24 -0.10 -0.04 1.64 1.77 2oqxA1 LEU 123 HB3 0.02 -0.17 -0.25 -0.04 1.64 1.20 2oqxA1 LEU 123 HG 0.01 -0.02 -0.10 -0.04 1.64 1.48 2oqxA1 LEU 123 HD13 0.03 0.02 -0.16 -0.04 0.93 0.78 2oqxA1 LEU 123 HD23 0.01 -0.04 -0.54 -0.04 0.89 0.28 2oqxA1 ASP 124 H 0.00 0.18 0.08 -0.55 8.40 8.12 2oqxA1 ASP 124 HA 0.00 0.13 0.79 -0.75 4.63 4.80 2oqxA1 ASP 124 HB2 -0.00 0.14 0.09 -0.04 2.71 2.90 2oqxA1 ASP 124 HB3 -0.00 0.00 0.20 -0.04 2.70 2.86 2oqxA1 ARG 125 H -0.00 0.24 0.13 -0.55 8.46 8.28 2oqxA1 ARG 125 HA -0.00 0.11 0.36 -0.75 4.34 4.05 2oqxA1 ARG 125 HB2 -0.00 -0.06 0.11 -0.04 1.90 1.90 2oqxA1 ARG 125 HB3 -0.00 0.09 0.05 -0.04 1.80 1.90 2oqxA1 ARG 125 HG2 0.01 0.05 0.00 -0.04 1.67 1.69 2oqxA1 ARG 125 HG3 0.01 0.02 0.02 -0.04 1.67 1.67 2oqxA1 ARG 125 HD2 0.00 -0.04 0.02 -0.04 3.22 3.16 2oqxA1 ARG 125 HD3 0.00 0.05 0.01 -0.04 3.22 3.24 2oqxA1 SER 126 H -0.01 0.01 -0.31 -0.55 8.46 7.61 2oqxA1 SER 126 HA -0.02 0.20 0.62 -0.75 4.49 4.54 2oqxA1 SER 126 HB2 -0.01 0.01 0.13 -0.04 3.95 4.03 2oqxA1 SER 126 HB3 -0.01 -0.04 0.07 -0.04 3.93 3.90 2oqxA1 LYS 127 H -0.01 0.38 -0.23 -0.55 8.42 8.00 2oqxA1 LYS 127 HA -0.02 0.18 0.98 -0.75 4.32 4.70 2oqxA1 LYS 127 HB2 -0.01 -0.01 0.10 -0.04 1.87 1.91 2oqxA1 LYS 127 HB3 -0.01 0.08 0.15 -0.04 1.79 1.97 2oqxA1 LYS 127 HG2 -0.01 0.04 -0.04 -0.04 1.46 1.41 2oqxA1 LYS 127 HG3 -0.01 -0.16 -0.25 -0.04 1.46 1.01 2oqxA1 LYS 127 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 2oqxA1 LYS 127 HD3 -0.01 0.10 0.05 -0.04 1.68 1.78 2oqxA1 LYS 127 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.93 2oqxA1 LYS 127 HE3 -0.01 0.00 0.00 -0.04 2.99 2.95 2oqxA1 MET 128 H -0.02 0.11 0.05 -0.55 8.47 8.07 2oqxA1 MET 128 HA -0.03 0.27 0.55 -0.75 4.52 4.55 2oqxA1 MET 128 HB2 -0.04 0.02 0.05 -0.04 2.15 2.14 2oqxA1 MET 128 HB3 -0.02 -0.06 0.03 -0.04 2.03 1.95 2oqxA1 MET 128 HG2 -0.03 0.21 0.14 -0.04 2.63 2.91 2oqxA1 MET 128 HG3 -0.05 -0.15 -0.07 -0.04 2.56 2.24 2oqxA1 MET 128 HE3 -0.00 0.04 -0.11 -0.04 2.10 1.99 2oqxA1 VAL 129 H -0.08 0.56 0.34 -0.55 8.24 8.52 2oqxA1 VAL 129 HA -0.19 0.23 0.83 -0.75 4.13 4.24 2oqxA1 VAL 129 HB -0.14 -0.03 -0.02 -0.04 2.12 1.89 2oqxA1 VAL 129 HG13 -0.58 -0.05 -0.32 -0.04 0.97 -0.02 2oqxA1 VAL 129 HG23 -0.09 0.05 -0.24 -0.04 0.95 0.62 2oqxA1 ALA 130 H -0.29 0.70 0.33 -0.55 8.40 8.60 2oqxA1 ALA 130 HA -0.21 0.23 0.98 -0.75 4.34 4.60 2oqxA1 ALA 130 HB3 -0.36 -0.02 -0.01 -0.04 1.41 0.97 2oqxA1 PHE 131 H 0.26 0.40 0.34 -0.55 8.34 8.80 2oqxA1 PHE 131 HA 0.23 0.32 1.10 -0.75 4.62 5.52 2oqxA1 PHE 131 HB2 0.12 0.01 0.07 -0.04 3.15 3.31 2oqxA1 PHE 131 HB3 0.14 -0.09 0.03 -0.04 3.06 3.09 2oqxA1 PHE 131 HD2 0.05 0.00 -0.10 -0.04 7.28 7.20 2oqxA1 PHE 131 HE2 -0.00 0.05 -0.19 -0.04 7.38 7.19 2oqxA1 PHE 131 HZ -0.01 0.11 -0.27 -0.04 7.32 7.11 2oqxA1 SER 132 H 0.11 0.49 0.38 -0.55 8.46 8.89 2oqxA1 SER 132 HA -0.01 0.25 0.68 -0.75 4.49 4.65 2oqxA1 SER 132 HB2 -1.42 0.08 -0.07 -0.04 3.95 2.50 2oqxA1 SER 132 HB3 -1.54 -0.07 -0.14 -0.04 3.93 2.14 2oqxA1 ASN 133 H -0.85 0.27 0.25 -0.55 8.53 7.65 2oqxA1 ASN 133 HA -0.51 0.13 0.38 -0.75 4.76 4.00 2oqxA1 ASN 133 HB2 -0.37 0.31 -0.02 -0.04 2.88 2.76 2oqxA1 ASN 133 HB3 -1.84 -0.10 0.08 -0.04 2.79 0.89 2oqxA1 ASN 133 HD21 -0.03 0.36 0.16 -0.04 7.03 7.48 2oqxA1 ASN 133 HD22 -0.11 0.45 0.10 -0.04 7.74 8.15 2oqxA1 TYR 134 H -0.23 0.02 -0.39 -0.55 8.29 7.14 2oqxA1 TYR 134 HA 0.02 0.05 0.22 -0.75 4.56 4.09 2oqxA1 TYR 134 HB2 -0.07 0.28 -0.13 -0.04 3.06 3.10 2oqxA1 TYR 134 HB3 -0.12 -0.22 -0.01 -0.04 2.98 2.60 2oqxA1 TYR 134 HD2 0.06 0.01 -0.11 -0.04 7.15 7.06 2oqxA1 TYR 134 HE2 0.03 0.03 -0.07 -0.04 6.85 6.80 2oqxA1 PHE 135 H -0.13 0.18 -0.02 -0.55 8.34 7.82 2oqxA1 PHE 135 HA 0.10 0.03 0.46 -0.75 4.62 4.46 2oqxA1 PHE 135 HB2 -0.11 0.02 -0.01 -0.04 3.15 3.01 2oqxA1 PHE 135 HB3 0.04 0.07 -0.14 -0.04 3.06 2.99 2oqxA1 PHE 135 HD2 0.06 -0.06 -0.18 -0.04 7.28 7.06 2oqxA1 PHE 135 HE2 0.16 0.09 -0.20 -0.04 7.38 7.39 2oqxA1 PHE 135 HZ 0.11 0.07 -0.42 -0.04 7.32 7.03 2oqxA1 PHE 136 H 0.48 0.08 0.15 -0.55 8.34 8.51 2oqxA1 PHE 136 HA 0.20 0.17 0.53 -0.75 4.62 4.77 2oqxA1 PHE 136 HB2 0.19 0.00 0.14 -0.04 3.15 3.44 2oqxA1 PHE 136 HB3 0.16 -0.10 0.01 -0.04 3.06 3.09 2oqxA1 PHE 136 HD2 0.17 -0.02 0.04 -0.04 7.28 7.42 2oqxA1 PHE 136 HE2 0.18 0.08 -0.06 -0.04 7.38 7.54 2oqxA1 PHE 136 HZ 0.13 0.05 -0.11 -0.04 7.32 7.34 2oqxA1 ASP 137 H 0.30 0.20 0.11 -0.55 8.40 8.47 2oqxA1 ASP 137 HA 0.11 0.15 0.29 -0.75 4.63 4.42 2oqxA1 ASP 137 HB2 0.19 -0.05 0.12 -0.04 2.71 2.93 2oqxA1 ASP 137 HB3 0.10 0.09 -0.04 -0.04 2.70 2.81 2oqxA1 THR 138 H 0.22 0.08 -0.15 -0.55 8.28 7.89 2oqxA1 THR 138 HA 0.07 0.17 0.42 -0.75 4.39 4.30 2oqxA1 THR 138 HB 0.21 0.07 0.00 -0.04 4.32 4.56 2oqxA1 THR 138 HG23 0.12 0.02 -0.00 -0.04 1.22 1.31 2oqxA1 THR 139 H 0.26 0.04 -0.36 -0.55 8.28 7.67 2oqxA1 THR 139 HA 0.18 0.08 0.35 -0.75 4.39 4.26 2oqxA1 THR 139 HB 0.46 0.04 0.04 -0.04 4.32 4.82 2oqxA1 THR 139 HG23 0.44 0.02 -0.07 -0.04 1.22 1.56 2oqxA1 GLN 140 H 0.11 0.52 -0.21 -0.55 8.47 8.34 2oqxA1 GLN 140 HA -0.36 0.06 0.35 -0.75 4.36 3.65 2oqxA1 GLN 140 HB2 -0.07 -0.08 -0.07 -0.04 2.15 1.89 2oqxA1 GLN 140 HB3 -0.01 0.11 0.02 -0.04 2.02 2.09 2oqxA1 GLN 140 HG2 -0.10 0.05 -0.27 -0.04 2.40 2.03 2oqxA1 GLN 140 HG3 -0.20 -0.01 -0.02 -0.04 2.39 2.12 2oqxA1 GLN 140 HE21 -0.05 0.00 -0.05 -0.04 6.97 6.83 2oqxA1 GLN 140 HE22 -0.08 0.04 -0.04 -0.04 7.69 7.56 2oqxA1 GLY 141 H 0.01 0.38 -0.29 -0.55 8.43 7.98 2oqxA1 GLY 141 HA2 -0.08 0.04 0.35 -0.51 4.01 3.82 2oqxA1 GLY 141 HA3 -0.10 0.03 0.28 -0.51 4.01 3.71 2oqxA1 HIS 142 H 0.04 0.56 -0.13 -0.55 8.41 8.33 2oqxA1 HIS 142 HA -0.05 0.05 0.37 -0.75 4.63 4.25 2oqxA1 HIS 142 HB2 -0.09 0.02 -0.01 -0.04 3.26 3.14 2oqxA1 HIS 142 HB3 -0.11 0.06 -0.16 -0.04 3.20 2.94 2oqxA1 HIS 142 HD2 -0.07 0.10 -0.04 -0.04 6.97 6.91 2oqxA1 HIS 142 HE1 -0.01 -0.05 -0.06 -0.04 7.75 7.59 2oqxA1 SER 143 H -0.00 0.36 -0.36 -0.55 8.46 7.91 2oqxA1 SER 143 HA 0.06 0.02 0.32 -0.75 4.49 4.14 2oqxA1 SER 143 HB2 -0.19 0.04 0.11 -0.04 3.95 3.87 2oqxA1 SER 143 HB3 -0.10 0.06 -0.13 -0.04 3.93 3.72 2oqxA1 GLN 144 H -0.09 0.54 -0.05 -0.55 8.47 8.32 2oqxA1 GLN 144 HA -0.07 0.21 0.35 -0.75 4.36 4.10 2oqxA1 GLN 144 HB2 -0.07 0.04 0.11 -0.04 2.15 2.18 2oqxA1 GLN 144 HB3 -0.06 -0.06 -0.02 -0.04 2.02 1.84 2oqxA1 GLN 144 HG2 -0.10 0.01 0.04 -0.04 2.40 2.32 2oqxA1 GLN 144 HG3 -0.13 0.06 0.11 -0.04 2.39 2.38 2oqxA1 GLN 144 HE21 -0.06 -0.07 -0.06 -0.04 6.97 6.75 2oqxA1 GLN 144 HE22 -0.07 0.05 -0.04 -0.04 7.69 7.60 2oqxA1 ILE 145 H -0.05 0.52 -0.21 -0.55 8.25 7.96 2oqxA1 ILE 145 HA -0.04 0.00 0.39 -0.75 4.18 3.78 2oqxA1 ILE 145 HB -0.05 0.06 0.10 -0.04 1.89 1.96 2oqxA1 ILE 145 HG12 -0.10 0.33 0.09 -0.04 1.49 1.77 2oqxA1 ILE 145 HG13 -0.12 -0.11 -0.05 -0.04 1.21 0.89 2oqxA1 ILE 145 HG23 -0.03 -0.02 -0.07 -0.04 0.93 0.77 2oqxA1 ILE 145 HD13 -0.06 -0.02 -0.01 -0.04 0.88 0.75 2oqxA1 ASN 146 H -0.01 0.41 -0.47 -0.55 8.53 7.91 2oqxA1 ASN 146 HA -0.00 0.05 0.54 -0.75 4.76 4.59 2oqxA1 ASN 146 HB2 0.02 0.16 0.13 -0.04 2.88 3.16 2oqxA1 ASN 146 HB3 0.02 -0.07 0.10 -0.04 2.79 2.80 2oqxA1 ASN 146 HD21 0.01 -0.09 -0.03 -0.04 7.03 6.88 2oqxA1 ASN 146 HD22 0.03 0.57 0.03 -0.04 7.74 8.33 2oqxA1 GLY 147 H -0.02 0.48 -0.78 -0.55 8.43 7.56 2oqxA1 GLY 147 HA2 -0.03 -0.00 0.27 -0.51 4.01 3.74 2oqxA1 GLY 147 HA3 -0.02 0.01 0.45 -0.51 4.01 3.95 2oqxA1 CYS 148 H -0.03 0.47 -0.18 -0.55 8.50 8.22 2oqxA1 CYS 148 HA -0.05 0.27 0.84 -0.75 4.58 4.88 2oqxA1 CYS 148 HB2 0.00 0.02 -0.16 -0.04 2.97 2.80 2oqxA1 CYS 148 HB3 -0.02 -0.11 -0.11 -0.04 2.97 2.69 2oqxA1 THR 149 H -0.09 0.51 0.17 -0.55 8.28 8.31 2oqxA1 THR 149 HA -0.11 0.01 0.52 -0.75 4.39 4.05 2oqxA1 THR 149 HB -0.12 0.14 0.14 -0.04 4.32 4.44 2oqxA1 THR 149 HG23 -0.10 -0.02 -0.05 -0.04 1.22 1.00 2oqxA1 VAL 150 H -0.16 0.14 0.20 -0.55 8.24 7.88 2oqxA1 VAL 150 HA -0.24 0.33 1.12 -0.75 4.13 4.58 2oqxA1 VAL 150 HB -0.55 -0.09 -0.04 -0.04 2.12 1.41 2oqxA1 VAL 150 HG13 -0.54 0.03 -0.18 -0.04 0.97 0.23 2oqxA1 VAL 150 HG23 -0.19 -0.03 -0.05 -0.04 0.95 0.64 2oqxA1 ARG 151 H 0.04 0.59 0.31 -0.55 8.46 8.84 2oqxA1 ARG 151 HA 0.01 0.12 0.81 -0.75 4.34 4.53 2oqxA1 ARG 151 HB2 -0.40 0.02 -0.01 -0.04 1.90 1.46 2oqxA1 ARG 151 HB3 0.09 -0.02 -0.10 -0.04 1.80 1.73 2oqxA1 ARG 151 HG2 -0.06 0.05 -0.05 -0.04 1.67 1.57 2oqxA1 ARG 151 HG3 -0.24 0.02 -0.50 -0.04 1.67 0.90 2oqxA1 ARG 151 HD2 -0.01 -0.00 -0.14 -0.04 3.22 3.02 2oqxA1 ARG 151 HD3 0.10 -0.05 -0.09 -0.04 3.22 3.15 2oqxA1 ASN 152 H 0.08 0.22 0.11 -0.55 8.53 8.39 2oqxA1 ASN 152 HA 0.09 0.19 0.79 -0.75 4.76 5.06 2oqxA1 ASN 152 HB2 0.21 0.04 0.18 -0.04 2.88 3.27 2oqxA1 ASN 152 HB3 0.37 0.08 -0.02 -0.04 2.79 3.17 2oqxA1 ASN 152 HD21 -0.33 0.03 -0.04 -0.04 7.03 6.64 2oqxA1 ASN 152 HD22 -0.12 0.07 0.01 -0.04 7.74 7.65 2oqxA1 VAL 153 H 0.09 0.55 0.17 -0.55 8.24 8.50 2oqxA1 VAL 153 HA -0.06 0.23 0.89 -0.75 4.13 4.43 2oqxA1 VAL 153 HB 0.07 -0.09 0.13 -0.04 2.12 2.19 2oqxA1 VAL 153 HG13 0.16 0.03 -0.25 -0.04 0.97 0.87 2oqxA1 VAL 153 HG23 0.21 -0.01 0.01 -0.04 0.95 1.12 2oqxA1 TYR 154 H -0.33 0.24 -0.16 -0.55 8.29 7.49 2oqxA1 TYR 154 HA 0.01 0.23 0.81 -0.75 4.56 4.85 2oqxA1 TYR 154 HB2 0.04 0.00 0.15 -0.04 3.06 3.21 2oqxA1 TYR 154 HB3 0.16 0.24 0.15 -0.04 2.98 3.49 2oqxA1 TYR 154 HD2 0.28 0.12 -0.18 -0.04 7.15 7.32 2oqxA1 TYR 154 HE2 0.14 -0.01 -0.02 -0.04 6.85 6.92 2oqxA1 ILE 155 H 0.14 0.30 0.12 -0.55 8.25 8.26 2oqxA1 ILE 155 HA 0.03 0.09 0.57 -0.75 4.18 4.12 2oqxA1 ILE 155 HB -0.08 -0.11 0.09 -0.04 1.89 1.75 2oqxA1 ILE 155 HG12 0.03 0.23 0.05 -0.04 1.49 1.76 2oqxA1 ILE 155 HG13 -0.06 -0.22 -0.07 -0.04 1.21 0.82 2oqxA1 ILE 155 HG23 0.04 0.03 -0.18 -0.04 0.93 0.78 2oqxA1 ILE 155 HD13 -0.17 -0.01 -0.03 -0.04 0.88 0.63 2oqxA1 LYS 156 H -0.01 0.13 0.17 -0.55 8.42 8.15 2oqxA1 LYS 156 HA 0.10 0.13 0.38 -0.75 4.32 4.17 2oqxA1 LYS 156 HB2 -0.04 -0.03 0.09 -0.04 1.87 1.85 2oqxA1 LYS 156 HB3 0.00 0.08 0.05 -0.04 1.79 1.88 2oqxA1 LYS 156 HG2 0.00 0.07 0.07 -0.04 1.46 1.56 2oqxA1 LYS 156 HG3 -0.01 -0.09 0.15 -0.04 1.46 1.47 2oqxA1 LYS 156 HD2 -0.02 -0.02 0.04 -0.04 1.69 1.65 2oqxA1 LYS 156 HD3 -0.01 0.05 0.02 -0.04 1.68 1.70 2oqxA1 LYS 156 HE2 -0.01 0.04 0.02 -0.04 2.99 3.00 2oqxA1 LYS 156 HE3 -0.01 -0.06 0.04 -0.04 2.99 2.91 2oqxA1 GLU 157 H -0.14 0.00 -0.21 -0.55 8.60 7.71 2oqxA1 GLU 157 HA -0.07 0.17 0.46 -0.75 4.29 4.09 2oqxA1 GLU 157 HB2 -0.51 -0.07 -0.04 -0.04 2.09 1.43 2oqxA1 GLU 157 HB3 -0.20 0.17 0.04 -0.04 1.99 1.96 2oqxA1 GLU 157 HG2 -0.34 0.05 -0.02 -0.04 2.34 1.99 2oqxA1 GLU 157 HG3 -0.14 0.06 -0.03 -0.04 2.34 2.18 2oqxA1 ALA 158 H -0.00 0.31 -0.51 -0.55 8.40 7.66 2oqxA1 ALA 158 HA -0.19 0.02 0.36 -0.75 4.34 3.78 2oqxA1 ALA 158 HB3 -0.12 -0.05 0.09 -0.04 1.41 1.29 2oqxA1 PHE 159 H 0.17 0.17 -0.12 -0.55 8.34 8.01 2oqxA1 PHE 159 HA -0.17 0.17 0.74 -0.75 4.62 4.60 2oqxA1 PHE 159 HB2 -0.13 0.04 0.05 -0.04 3.15 3.06 2oqxA1 PHE 159 HB3 -0.14 0.02 0.17 -0.04 3.06 3.07 2oqxA1 PHE 159 HD2 -0.40 0.06 0.01 -0.04 7.28 6.90 2oqxA1 PHE 159 HE2 -0.92 0.00 0.01 -0.04 7.38 6.43 2oqxA1 PHE 159 HZ -0.99 -0.02 0.00 -0.04 7.32 6.27 2oqxA1 ASP 160 H -0.01 0.29 -0.57 -0.55 8.40 7.56 2oqxA1 ASP 160 HA 0.02 0.07 0.69 -0.75 4.63 4.66 2oqxA1 ASP 160 HB2 0.01 0.01 0.08 -0.04 2.71 2.76 2oqxA1 ASP 160 HB3 -0.02 0.03 0.19 -0.04 2.70 2.87 2oqxA1 THR 161 H -0.00 0.21 0.19 -0.55 8.28 8.13 2oqxA1 THR 161 HA -0.03 0.07 0.47 -0.75 4.39 4.15 2oqxA1 THR 161 HB -0.02 -0.07 0.09 -0.04 4.32 4.28 2oqxA1 THR 161 HG23 -0.02 0.05 0.04 -0.04 1.22 1.25 2oqxA1 GLY 162 H -0.02 0.13 0.11 -0.55 8.43 8.11 2oqxA1 GLY 162 HA2 -0.01 -0.01 0.32 -0.51 4.01 3.80 2oqxA1 GLY 162 HA3 -0.01 0.10 0.42 -0.51 4.01 4.02 2oqxA1 VAL 163 H -0.01 0.16 -0.52 -0.55 8.24 7.32 2oqxA1 VAL 163 HA 0.01 0.09 0.69 -0.75 4.13 4.16 2oqxA1 VAL 163 HB -0.01 0.21 0.04 -0.04 2.12 2.32 2oqxA1 VAL 163 HG13 0.01 -0.03 -0.08 -0.04 0.97 0.83 2oqxA1 VAL 163 HG23 -0.00 0.02 -0.29 -0.04 0.95 0.64 2oqxA1 ARG 164 H 0.00 0.11 -0.03 -0.55 8.46 8.00 2oqxA1 ARG 164 HA -0.01 0.06 0.40 -0.75 4.34 4.03 2oqxA1 ARG 164 HB2 -0.03 0.01 -0.01 -0.04 1.90 1.83 2oqxA1 ARG 164 HB3 -0.02 0.01 0.08 -0.04 1.80 1.83 2oqxA1 ARG 164 HG2 0.00 -0.00 0.07 -0.04 1.67 1.69 2oqxA1 ARG 164 HG3 -0.00 -0.03 -0.08 -0.04 1.67 1.52 2oqxA1 ARG 164 HD2 -0.03 0.00 -0.05 -0.04 3.22 3.10 2oqxA1 ARG 164 HD3 -0.02 0.03 -0.01 -0.04 3.22 3.18 2oqxA1 TYR 165 H 0.02 0.31 0.19 -0.55 8.29 8.26 2oqxA1 TYR 165 HA -0.04 0.08 0.68 -0.75 4.56 4.53 2oqxA1 TYR 165 HB2 -0.03 0.21 -0.18 -0.04 3.06 3.01 2oqxA1 TYR 165 HB3 -0.07 0.00 -0.01 -0.04 2.98 2.86 2oqxA1 TYR 165 HD2 -0.00 0.05 -0.30 -0.04 7.15 6.86 2oqxA1 TYR 165 HE2 0.06 0.09 -0.03 -0.04 6.85 6.93 2oqxA1 ASP 166 H -0.52 0.16 0.10 -0.55 8.40 7.59 2oqxA1 ASP 166 HA -0.40 0.14 0.40 -0.75 4.63 4.03 2oqxA1 ASP 166 HB2 -0.26 -0.08 0.10 -0.04 2.71 2.44 2oqxA1 ASP 166 HB3 -0.70 0.01 -0.01 -0.04 2.70 1.96 2oqxA1 PHE 167 H -0.36 0.07 -0.24 -0.55 8.34 7.25 2oqxA1 PHE 167 HA -0.07 0.29 0.92 -0.75 4.62 4.99 2oqxA1 PHE 167 HB2 0.01 -0.03 0.14 -0.04 3.15 3.22 2oqxA1 PHE 167 HB3 0.02 -0.07 0.09 -0.04 3.06 3.06 2oqxA1 PHE 167 HD2 -0.10 -0.06 -0.43 -0.04 7.28 6.64 2oqxA1 PHE 167 HE2 -0.02 0.08 -0.30 -0.04 7.38 7.09 2oqxA1 PHE 167 HZ -0.01 0.03 -0.10 -0.04 7.32 7.20 2oqxA1 LYS 168 H -0.01 0.34 -0.09 -0.55 8.42 8.11 2oqxA1 LYS 168 HA 0.10 -0.01 0.32 -0.75 4.32 3.98 2oqxA1 LYS 168 HB2 -0.14 0.01 0.05 -0.04 1.87 1.75 2oqxA1 LYS 168 HB3 -0.17 0.07 0.08 -0.04 1.79 1.73 2oqxA1 LYS 168 HG2 0.01 -0.07 -0.15 -0.04 1.46 1.20 2oqxA1 LYS 168 HG3 0.06 0.04 0.01 -0.04 1.46 1.52 2oqxA1 LYS 168 HD2 -0.12 -0.05 0.04 -0.04 1.69 1.52 2oqxA1 LYS 168 HD3 -0.15 0.31 0.08 -0.04 1.68 1.87 2oqxA1 LYS 168 HE2 -0.03 0.15 0.07 -0.04 2.99 3.14 2oqxA1 LYS 168 HE3 -0.01 -0.26 0.10 -0.04 2.99 2.79 2oqxA1 GLY 169 H 0.04 0.38 -0.51 -0.55 8.43 7.80 2oqxA1 GLY 169 HA2 -0.10 0.10 0.61 -0.51 4.01 4.11 2oqxA1 GLY 169 HA3 -0.03 0.06 0.10 -0.51 4.01 3.63 2oqxA1 ASN 170 H 0.14 0.37 -0.20 -0.55 8.53 8.29 2oqxA1 ASN 170 HA 0.15 -0.10 0.41 -0.75 4.76 4.46 2oqxA1 ASN 170 HB2 0.18 0.09 0.14 -0.04 2.88 3.26 2oqxA1 ASN 170 HB3 0.15 0.12 0.05 -0.04 2.79 3.07 2oqxA1 ASN 170 HD21 0.06 -0.14 0.11 -0.04 7.03 7.02 2oqxA1 ASN 170 HD22 0.23 0.06 0.09 -0.04 7.74 8.08 2oqxA1 PHE 171 H 0.37 0.01 0.19 -0.55 8.34 8.36 2oqxA1 PHE 171 HA 0.07 0.23 0.61 -0.75 4.62 4.77 2oqxA1 PHE 171 HB2 0.02 -0.06 0.08 -0.04 3.15 3.15 2oqxA1 PHE 171 HB3 0.02 0.03 -0.17 -0.04 3.06 2.90 2oqxA1 PHE 171 HD2 0.03 -0.01 -0.04 -0.04 7.28 7.22 2oqxA1 PHE 171 HE2 0.04 0.02 -0.09 -0.04 7.38 7.31 2oqxA1 PHE 171 HZ 0.04 0.08 -0.22 -0.04 7.32 7.18 2oqxA1 ASP 172 H 0.13 0.84 0.18 -0.55 8.40 9.01 2oqxA1 ASP 172 HA 0.06 0.05 0.56 -0.75 4.63 4.54 2oqxA1 ASP 172 HB2 0.01 0.20 -0.41 -0.04 2.71 2.46 2oqxA1 ASP 172 HB3 0.02 0.04 0.01 -0.04 2.70 2.73 2oqxA1 LEU 173 H 0.07 0.32 -0.03 -0.55 8.37 8.19 2oqxA1 LEU 173 HA 0.03 0.08 0.26 -0.75 4.35 3.96 2oqxA1 LEU 173 HB2 0.01 -0.03 0.07 -0.04 1.64 1.65 2oqxA1 LEU 173 HB3 -0.01 0.08 -0.03 -0.04 1.64 1.64 2oqxA1 LEU 173 HG 0.05 0.09 0.05 -0.04 1.64 1.80 2oqxA1 LEU 173 HD13 -0.01 0.00 0.02 -0.04 0.93 0.90 2oqxA1 LEU 173 HD23 -0.03 0.03 -0.09 -0.04 0.89 0.75 2oqxA1 GLU 174 H 0.01 0.07 -0.18 -0.55 8.60 7.96 2oqxA1 GLU 174 HA -0.01 0.12 0.43 -0.75 4.29 4.08 2oqxA1 GLU 174 HB2 -0.01 -0.04 0.04 -0.04 2.09 2.04 2oqxA1 GLU 174 HB3 -0.01 0.08 -0.00 -0.04 1.99 2.02 2oqxA1 GLU 174 HG2 0.00 -0.10 0.04 -0.04 2.34 2.24 2oqxA1 GLU 174 HG3 -0.00 0.05 0.02 -0.04 2.34 2.36 2oqxA1 GLY 175 H -0.01 0.03 -0.21 -0.55 8.43 7.69 2oqxA1 GLY 175 HA2 -0.03 0.06 0.34 -0.51 4.01 3.88 2oqxA1 GLY 175 HA3 -0.02 0.07 0.26 -0.51 4.01 3.82 2oqxA1 LEU 176 H -0.01 0.55 -0.19 -0.55 8.37 8.17 2oqxA1 LEU 176 HA -0.32 0.03 0.34 -0.75 4.35 3.65 2oqxA1 LEU 176 HB2 0.06 -0.05 0.00 -0.04 1.64 1.61 2oqxA1 LEU 176 HB3 -0.04 0.08 0.08 -0.04 1.64 1.73 2oqxA1 LEU 176 HG -0.15 0.06 -0.28 -0.04 1.64 1.23 2oqxA1 LEU 176 HD13 -0.19 -0.01 -0.06 -0.04 0.93 0.63 2oqxA1 LEU 176 HD23 -0.12 -0.01 -0.06 -0.04 0.89 0.66 2oqxA1 GLU 177 H -0.06 0.47 -0.13 -0.55 8.60 8.34 2oqxA1 GLU 177 HA -0.01 0.03 0.38 -0.75 4.29 3.94 2oqxA1 GLU 177 HB2 -0.00 0.01 0.15 -0.04 2.09 2.21 2oqxA1 GLU 177 HB3 -0.02 0.09 0.22 -0.04 1.99 2.24 2oqxA1 GLU 177 HG2 0.02 -0.05 -0.00 -0.04 2.34 2.27 2oqxA1 GLU 177 HG3 0.02 0.01 -0.18 -0.04 2.34 2.15 2oqxA1 ARG 178 H -0.05 0.67 -0.06 -0.55 8.46 8.46 2oqxA1 ARG 178 HA -0.04 0.00 0.38 -0.75 4.34 3.94 2oqxA1 ARG 178 HB2 -0.03 0.04 0.10 -0.04 1.90 1.97 2oqxA1 ARG 178 HB3 -0.02 -0.02 -0.01 -0.04 1.80 1.71 2oqxA1 ARG 178 HG2 -0.01 -0.02 0.01 -0.04 1.67 1.60 2oqxA1 ARG 178 HG3 -0.02 0.12 0.03 -0.04 1.67 1.76 2oqxA1 ARG 178 HD2 -0.01 0.02 -0.03 -0.04 3.22 3.16 2oqxA1 ARG 178 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.11 2oqxA1 GLY 179 H -0.16 0.65 -0.20 -0.55 8.43 8.18 2oqxA1 GLY 179 HA2 0.05 -0.00 0.39 -0.51 4.01 3.94 2oqxA1 GLY 179 HA3 -0.16 0.02 0.27 -0.51 4.01 3.63 2oqxA1 ILE 180 H -0.38 0.63 -0.08 -0.55 8.25 7.88 2oqxA1 ILE 180 HA -0.09 0.05 0.28 -0.75 4.18 3.67 2oqxA1 ILE 180 HB -0.32 0.08 0.13 -0.04 1.89 1.74 2oqxA1 ILE 180 HG12 -0.22 0.01 -0.05 -0.04 1.49 1.19 2oqxA1 ILE 180 HG13 -0.56 0.13 0.04 -0.04 1.21 0.77 2oqxA1 ILE 180 HG23 -0.60 -0.00 -0.15 -0.04 0.93 0.14 2oqxA1 ILE 180 HD13 -0.07 -0.03 -0.14 -0.04 0.88 0.60 2oqxA1 GLU 181 H -0.15 0.50 -0.13 -0.55 8.60 8.28 2oqxA1 GLU 181 HA -0.14 0.00 0.37 -0.75 4.29 3.76 2oqxA1 GLU 181 HB2 -0.05 -0.01 0.09 -0.04 2.09 2.08 2oqxA1 GLU 181 HB3 -0.04 0.05 0.11 -0.04 1.99 2.07 2oqxA1 GLU 181 HG2 -0.02 0.04 -0.19 -0.04 2.34 2.13 2oqxA1 GLU 181 HG3 -0.02 -0.02 0.04 -0.04 2.34 2.29 2oqxA1 GLU 182 H -0.03 0.50 -0.22 -0.55 8.60 8.30 2oqxA1 GLU 182 HA -0.01 -0.05 0.37 -0.75 4.29 3.85 2oqxA1 GLU 182 HB2 0.01 -0.03 0.12 -0.04 2.09 2.15 2oqxA1 GLU 182 HB3 0.04 0.10 0.19 -0.04 1.99 2.29 2oqxA1 GLU 182 HG2 0.02 0.07 -0.26 -0.04 2.34 2.13 2oqxA1 GLU 182 HG3 0.01 -0.09 -0.00 -0.04 2.34 2.22 2oqxA1 VAL 183 H 0.05 0.59 -0.08 -0.55 8.24 8.25 2oqxA1 VAL 183 HA 0.02 0.01 0.47 -0.75 4.13 3.88 2oqxA1 VAL 183 HB 0.13 0.02 0.01 -0.04 2.12 2.24 2oqxA1 VAL 183 HG13 0.02 0.03 -0.15 -0.04 0.97 0.84 2oqxA1 VAL 183 HG23 0.11 -0.03 -0.03 -0.04 0.95 0.96 2oqxA1 GLY 184 H -0.04 0.68 -0.20 -0.55 8.43 8.32 2oqxA1 GLY 184 HA2 -0.06 0.04 0.37 -0.51 4.01 3.86 2oqxA1 GLY 184 HA3 -0.02 0.11 0.81 -0.51 4.01 4.39 2oqxA1 PRO 185 HA -0.10 0.04 0.38 -0.51 4.44 4.24 2oqxA1 PRO 185 HB2 -0.01 0.15 -0.00 -0.04 2.28 2.38 2oqxA1 PRO 185 HB3 -0.37 -0.02 0.09 -0.04 2.02 1.68 2oqxA1 PRO 185 HG2 -0.03 -0.00 0.07 -0.04 2.03 2.03 2oqxA1 PRO 185 HG3 -0.06 0.02 0.06 -0.04 2.03 2.00 2oqxA1 PRO 185 HD2 -0.08 0.11 0.22 -0.04 3.68 3.88 2oqxA1 PRO 185 HD3 -0.26 0.11 0.07 -0.04 3.65 3.53 2oqxA1 ASN 186 H -0.01 0.07 -0.33 -0.55 8.53 7.71 2oqxA1 ASN 186 HA 0.02 0.11 0.39 -0.75 4.76 4.52 2oqxA1 ASN 186 HB2 0.00 -0.06 -0.02 -0.04 2.88 2.76 2oqxA1 ASN 186 HB3 0.01 0.09 -0.16 -0.04 2.79 2.69 2oqxA1 ASN 186 HD21 0.01 -0.06 0.02 -0.04 7.03 6.96 2oqxA1 ASN 186 HD22 0.01 -0.04 0.01 -0.04 7.74 7.68 2oqxA1 ASN 187 H -0.00 0.66 -0.34 -0.55 8.53 8.30 2oqxA1 ASN 187 HA 0.00 0.02 0.67 -0.75 4.76 4.69 2oqxA1 ASN 187 HB2 0.00 0.26 -0.10 -0.04 2.88 3.00 2oqxA1 ASN 187 HB3 -0.01 -0.07 -0.14 -0.04 2.79 2.54 2oqxA1 ASN 187 HD21 -0.00 -0.13 0.05 -0.04 7.03 6.91 2oqxA1 ASN 187 HD22 -0.01 0.53 0.19 -0.04 7.74 8.42 2oqxA1 VAL 188 H 0.02 0.42 -0.38 -0.55 8.24 7.75 2oqxA1 VAL 188 HA 0.00 0.33 0.92 -0.75 4.13 4.63 2oqxA1 VAL 188 HB 0.06 0.07 0.15 -0.04 2.12 2.35 2oqxA1 VAL 188 HG13 0.19 -0.02 -0.05 -0.04 0.97 1.04 2oqxA1 VAL 188 HG23 0.15 0.02 -0.15 -0.04 0.95 0.93 2oqxA1 PRO 189 HA 0.11 0.12 0.41 -0.51 4.44 4.58 2oqxA1 PRO 189 HB2 0.33 -0.06 -0.20 -0.04 2.28 2.30 2oqxA1 PRO 189 HB3 0.09 0.04 -0.03 -0.04 2.02 2.07 2oqxA1 PRO 189 HG2 -0.68 -0.07 -0.05 -0.04 2.03 1.19 2oqxA1 PRO 189 HG3 -0.11 0.03 -0.10 -0.04 2.03 1.80 2oqxA1 PRO 189 HD2 -0.15 0.27 0.06 -0.04 3.68 3.82 2oqxA1 PRO 189 HD3 -0.05 0.24 -0.06 -0.04 3.65 3.74 2oqxA1 TYR 190 H -0.22 0.24 -0.09 -0.55 8.29 7.67 2oqxA1 TYR 190 HA 0.17 0.24 0.37 -0.75 4.56 4.58 2oqxA1 TYR 190 HB2 0.20 -0.08 -0.04 -0.04 3.06 3.10 2oqxA1 TYR 190 HB3 0.19 0.18 -0.02 -0.04 2.98 3.30 2oqxA1 TYR 190 HD2 0.25 0.03 -0.50 -0.04 7.15 6.89 2oqxA1 TYR 190 HE2 0.23 0.01 -0.16 -0.04 6.85 6.89 2oqxA1 ILE 191 H 0.32 0.65 0.32 -0.55 8.25 8.99 2oqxA1 ILE 191 HA 0.31 0.24 0.98 -0.75 4.18 4.95 2oqxA1 ILE 191 HB 0.17 0.03 0.06 -0.04 1.89 2.11 2oqxA1 ILE 191 HG12 0.26 -0.06 -0.04 -0.04 1.49 1.61 2oqxA1 ILE 191 HG13 0.20 0.05 -0.42 -0.04 1.21 1.00 2oqxA1 ILE 191 HG23 0.23 -0.04 -0.26 -0.04 0.93 0.81 2oqxA1 ILE 191 HD13 0.05 0.01 -0.12 -0.04 0.88 0.78 2oqxA1 VAL 192 H 0.19 0.70 0.39 -0.55 8.24 8.97 2oqxA1 VAL 192 HA 0.21 0.31 1.19 -0.75 4.13 5.09 2oqxA1 VAL 192 HB -0.09 -0.07 0.09 -0.04 2.12 2.01 2oqxA1 VAL 192 HG13 0.20 -0.03 -0.19 -0.04 0.97 0.90 2oqxA1 VAL 192 HG23 0.56 0.02 -0.19 -0.04 0.95 1.30 2oqxA1 ALA 193 H 0.18 0.70 0.28 -0.55 8.40 9.02 2oqxA1 ALA 193 HA 0.43 -0.01 0.84 -0.75 4.34 4.84 2oqxA1 ALA 193 HB3 0.24 0.02 0.03 -0.04 1.41 1.66 2oqxA1 THR 194 H 0.04 0.10 0.13 -0.55 8.28 8.00 2oqxA1 THR 194 HA 0.20 0.18 0.81 -0.75 4.39 4.83 2oqxA1 THR 194 HB 0.08 -0.06 0.16 -0.04 4.32 4.46 2oqxA1 THR 194 HG23 0.37 0.05 -0.07 -0.04 1.22 1.53 2oqxA1 ILE 195 H 0.21 0.64 0.19 -0.55 8.25 8.74 2oqxA1 ILE 195 HA 0.18 -0.02 0.73 -0.75 4.18 4.32 2oqxA1 ILE 195 HB 0.18 -0.05 -0.03 -0.04 1.89 1.96 2oqxA1 ILE 195 HG12 0.16 0.12 -0.06 -0.04 1.49 1.66 2oqxA1 ILE 195 HG13 0.25 -0.12 -0.06 -0.04 1.21 1.24 2oqxA1 ILE 195 HG23 0.12 0.00 -0.36 -0.04 0.93 0.66 2oqxA1 ILE 195 HD13 0.14 0.02 -0.09 -0.04 0.88 0.90 2oqxA1 THR 196 H 0.28 0.02 0.05 -0.55 8.28 8.08 2oqxA1 THR 196 HA 0.19 0.01 0.34 -0.75 4.39 4.18 2oqxA1 THR 196 HB 0.14 0.13 -0.29 -0.04 4.32 4.25 2oqxA1 THR 196 HG23 0.31 -0.01 -0.10 -0.04 1.22 1.37 2oqxA1 SER 197 H 0.05 0.54 0.24 -0.55 8.46 8.74 2oqxA1 SER 197 HA 0.08 0.07 0.42 -0.75 4.49 4.31 2oqxA1 SER 197 HB2 -0.03 0.16 0.17 -0.04 3.95 4.21 2oqxA1 SER 197 HB3 -0.12 0.05 0.18 -0.04 3.93 4.00 2oqxA1 ASN 198 H -0.12 0.21 0.05 -0.55 8.53 8.13 2oqxA1 ASN 198 HA -0.26 0.13 0.47 -0.75 4.76 4.35 2oqxA1 ASN 198 HB2 -1.19 -0.02 -0.02 -0.04 2.88 1.61 2oqxA1 ASN 198 HB3 -0.39 0.06 -0.09 -0.04 2.79 2.33 2oqxA1 ASN 198 HD21 0.30 0.03 -0.08 -0.04 7.03 7.24 2oqxA1 ASN 198 HD22 0.59 0.03 -0.09 -0.04 7.74 8.23 2oqxA1 SER 199 H -0.41 0.03 -0.43 -0.55 8.46 7.11 2oqxA1 SER 199 HA -0.87 0.09 0.47 -0.75 4.49 3.43 2oqxA1 SER 199 HB2 -1.54 0.05 -0.04 -0.04 3.95 2.38 2oqxA1 SER 199 HB3 -1.36 0.00 0.02 -0.04 3.93 2.55 2oqxA1 ALA 200 H -0.82 0.14 0.06 -0.55 8.40 7.24 2oqxA1 ALA 200 HA -0.34 0.05 0.26 -0.75 4.34 3.55 2oqxA1 ALA 200 HB3 -0.58 0.04 -0.08 -0.04 1.41 0.76 2oqxA1 GLY 201 H -0.14 0.14 -0.30 -0.55 8.43 7.58 2oqxA1 GLY 201 HA2 0.27 -0.00 0.14 -0.51 4.01 3.91 2oqxA1 GLY 201 HA3 0.07 0.12 0.24 -0.51 4.01 3.92 2oqxA1 GLY 202 H -0.37 0.45 -0.85 -0.55 8.43 7.11 2oqxA1 GLY 202 HA2 -0.98 0.38 0.35 -0.51 4.01 3.25 2oqxA1 GLY 202 HA3 -0.76 -0.17 0.86 -0.51 4.01 3.43 2oqxA1 GLN 203 H -0.29 0.47 0.17 -0.55 8.47 8.27 2oqxA1 GLN 203 HA -0.31 0.24 0.91 -0.75 4.36 4.44 2oqxA1 GLN 203 HB2 -0.23 -0.06 -0.19 -0.04 2.15 1.63 2oqxA1 GLN 203 HB3 -0.19 -0.15 -0.02 -0.04 2.02 1.61 2oqxA1 GLN 203 HG2 -0.33 0.12 -0.42 -0.04 2.40 1.73 2oqxA1 GLN 203 HG3 -0.30 0.06 -0.17 -0.04 2.39 1.94 2oqxA1 GLN 203 HE21 -0.17 0.03 0.10 -0.04 6.97 6.88 2oqxA1 GLN 203 HE22 -0.23 0.39 -0.04 -0.04 7.69 7.77 2oqxA1 PRO 204 HA 0.09 -0.01 0.59 -0.51 4.44 4.60 2oqxA1 PRO 204 HB2 0.26 0.05 -0.01 -0.04 2.28 2.55 2oqxA1 PRO 204 HB3 0.02 0.04 0.12 -0.04 2.02 2.15 2oqxA1 PRO 204 HG2 -0.47 0.08 0.22 -0.04 2.03 1.82 2oqxA1 PRO 204 HG3 -0.83 0.13 0.14 -0.04 2.03 1.43 2oqxA1 PRO 204 HD2 -0.44 0.13 0.29 -0.04 3.68 3.62 2oqxA1 PRO 204 HD3 -0.87 0.18 0.18 -0.04 3.65 3.10 2oqxA1 VAL 205 H 0.22 0.24 0.19 -0.55 8.24 8.33 2oqxA1 VAL 205 HA 0.18 0.08 0.71 -0.75 4.13 4.34 2oqxA1 VAL 205 HB 0.12 0.01 0.02 -0.04 2.12 2.22 2oqxA1 VAL 205 HG13 0.16 0.02 -0.11 -0.04 0.97 0.99 2oqxA1 VAL 205 HG23 0.10 0.03 -0.16 -0.04 0.95 0.88 2oqxA1 SER 206 H -0.16 0.10 0.13 -0.55 8.46 7.98 2oqxA1 SER 206 HA -0.71 0.22 0.55 -0.75 4.49 3.79 2oqxA1 SER 206 HB2 -0.80 0.01 0.15 -0.04 3.95 3.27 2oqxA1 SER 206 HB3 -1.47 0.12 0.10 -0.04 3.93 2.64 2oqxA1 LEU 207 H -0.28 0.22 0.20 -0.55 8.37 7.96 2oqxA1 LEU 207 HA -0.15 0.18 0.47 -0.75 4.35 4.09 2oqxA1 LEU 207 HB2 -0.43 -0.00 0.17 -0.04 1.64 1.33 2oqxA1 LEU 207 HB3 -0.22 0.04 -0.04 -0.04 1.64 1.38 2oqxA1 LEU 207 HG -0.21 0.03 0.04 -0.04 1.64 1.46 2oqxA1 LEU 207 HD13 -0.88 0.02 -0.00 -0.04 0.93 0.03 2oqxA1 LEU 207 HD23 -0.00 0.01 -0.09 -0.04 0.89 0.76 2oqxA1 ALA 208 H -0.17 0.05 -0.07 -0.55 8.40 7.66 2oqxA1 ALA 208 HA -0.13 0.16 0.41 -0.75 4.34 4.03 2oqxA1 ALA 208 HB3 -0.11 0.02 0.07 -0.04 1.41 1.35 2oqxA1 ASN 209 H -0.15 -0.01 -0.32 -0.55 8.53 7.51 2oqxA1 ASN 209 HA -0.05 0.08 0.42 -0.75 4.76 4.46 2oqxA1 ASN 209 HB2 -0.03 -0.04 0.15 -0.04 2.88 2.92 2oqxA1 ASN 209 HB3 -0.01 0.14 0.12 -0.04 2.79 3.01 2oqxA1 ASN 209 HD21 0.15 0.26 0.16 -0.04 7.03 7.55 2oqxA1 ASN 209 HD22 0.06 -0.00 0.11 -0.04 7.74 7.86 2oqxA1 LEU 210 H -0.10 0.43 -0.19 -0.55 8.37 7.96 2oqxA1 LEU 210 HA -0.06 0.01 0.46 -0.75 4.35 4.00 2oqxA1 LEU 210 HB2 -0.09 0.04 0.17 -0.04 1.64 1.72 2oqxA1 LEU 210 HB3 0.00 0.13 0.03 -0.04 1.64 1.76 2oqxA1 LEU 210 HG 0.01 0.07 -0.08 -0.04 1.64 1.59 2oqxA1 LEU 210 HD13 -0.01 0.01 -0.10 -0.04 0.93 0.79 2oqxA1 LEU 210 HD23 0.12 -0.01 -0.07 -0.04 0.89 0.89 2oqxA1 LYS 211 H -0.32 0.56 -0.14 -0.55 8.42 7.97 2oqxA1 LYS 211 HA -0.74 0.09 0.41 -0.75 4.32 3.33 2oqxA1 LYS 211 HB2 -0.30 0.04 0.15 -0.04 1.87 1.71 2oqxA1 LYS 211 HB3 -0.44 -0.01 0.02 -0.04 1.79 1.32 2oqxA1 LYS 211 HG2 -1.97 0.02 0.01 -0.04 1.46 -0.52 2oqxA1 LYS 211 HG3 -0.64 0.34 0.14 -0.04 1.46 1.26 2oqxA1 LYS 211 HD2 -0.15 -0.07 -0.13 -0.04 1.69 1.31 2oqxA1 LYS 211 HD3 -0.19 -0.10 -0.05 -0.04 1.68 1.31 2oqxA1 LYS 211 HE2 -0.13 0.00 -0.02 -0.04 2.99 2.79 2oqxA1 LYS 211 HE3 -0.06 0.05 -0.03 -0.04 2.99 2.91 2oqxA1 ALA 212 H -0.15 0.47 -0.14 -0.55 8.40 8.03 2oqxA1 ALA 212 HA -0.08 0.04 0.42 -0.75 4.34 3.97 2oqxA1 ALA 212 HB3 -0.07 0.01 0.12 -0.04 1.41 1.43 2oqxA1 MET 213 H -0.14 0.52 -0.17 -0.55 8.47 8.14 2oqxA1 MET 213 HA -0.19 -0.01 0.45 -0.75 4.52 4.02 2oqxA1 MET 213 HB2 -0.53 -0.09 0.10 -0.04 2.15 1.59 2oqxA1 MET 213 HB3 -0.34 0.15 0.19 -0.04 2.03 2.00 2oqxA1 MET 213 HG2 -0.56 -0.04 -0.03 -0.04 2.63 1.96 2oqxA1 MET 213 HG3 -2.03 -0.10 -0.06 -0.04 2.56 0.34 2oqxA1 MET 213 HE3 -0.14 0.02 0.00 -0.04 2.10 1.94 2oqxA1 TYR 214 H 0.04 0.61 -0.12 -0.55 8.29 8.27 2oqxA1 TYR 214 HA -0.03 0.02 0.39 -0.75 4.56 4.19 2oqxA1 TYR 214 HB2 0.09 0.17 0.15 -0.04 3.06 3.43 2oqxA1 TYR 214 HB3 0.12 0.06 0.10 -0.04 2.98 3.21 2oqxA1 TYR 214 HD2 0.11 0.00 -0.15 -0.04 7.15 7.08 2oqxA1 TYR 214 HE2 0.00 -0.07 -0.11 -0.04 6.85 6.62 2oqxA1 SER 215 H 0.00 0.47 -0.26 -0.55 8.46 8.12 2oqxA1 SER 215 HA -0.07 0.03 0.42 -0.75 4.49 4.12 2oqxA1 SER 215 HB2 -0.02 0.03 0.11 -0.04 3.95 4.04 2oqxA1 SER 215 HB3 -0.06 0.14 0.19 -0.04 3.93 4.16 2oqxA1 ILE 216 H -0.09 0.42 -0.17 -0.55 8.25 7.86 2oqxA1 ILE 216 HA -0.12 0.01 0.39 -0.75 4.18 3.70 2oqxA1 ILE 216 HB -0.07 0.13 0.17 -0.04 1.89 2.07 2oqxA1 ILE 216 HG12 -0.04 -0.03 0.03 -0.04 1.49 1.40 2oqxA1 ILE 216 HG13 -0.07 0.15 0.11 -0.04 1.21 1.37 2oqxA1 ILE 216 HG23 0.07 -0.01 -0.16 -0.04 0.93 0.78 2oqxA1 ILE 216 HD13 -0.05 -0.05 -0.01 -0.04 0.88 0.74 2oqxA1 ALA 217 H -0.10 0.56 -0.10 -0.55 8.40 8.20 2oqxA1 ALA 217 HA 0.04 0.02 0.34 -0.75 4.34 3.98 2oqxA1 ALA 217 HB3 -0.08 0.07 0.04 -0.04 1.41 1.40 2oqxA1 LYS 218 H -0.32 0.67 -0.18 -0.55 8.42 8.05 2oqxA1 LYS 218 HA -0.18 0.01 0.42 -0.75 4.32 3.81 2oqxA1 LYS 218 HB2 -0.58 -0.00 0.09 -0.04 1.87 1.33 2oqxA1 LYS 218 HB3 -0.25 0.10 0.17 -0.04 1.79 1.77 2oqxA1 LYS 218 HG2 -0.10 0.02 -0.24 -0.04 1.46 1.10 2oqxA1 LYS 218 HG3 -0.10 -0.04 0.02 -0.04 1.46 1.30 2oqxA1 LYS 218 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.57 2oqxA1 LYS 218 HD3 -0.01 -0.05 -0.03 -0.04 1.68 1.55 2oqxA1 LYS 218 HE2 -0.17 0.06 -0.03 -0.04 2.99 2.81 2oqxA1 LYS 218 HE3 0.15 -0.04 -0.02 -0.04 2.99 3.05 2oqxA1 LYS 219 H -0.18 0.52 -0.18 -0.55 8.42 8.02 2oqxA1 LYS 219 HA -0.17 -0.03 0.39 -0.75 4.32 3.76 2oqxA1 LYS 219 HB2 -0.24 0.04 0.15 -0.04 1.87 1.78 2oqxA1 LYS 219 HB3 -0.51 0.15 0.16 -0.04 1.79 1.55 2oqxA1 LYS 219 HG2 -0.54 0.02 -0.10 -0.04 1.46 0.80 2oqxA1 LYS 219 HG3 -0.23 -0.05 0.06 -0.04 1.46 1.19 2oqxA1 LYS 219 HD2 -0.24 -0.05 -0.01 -0.04 1.69 1.34 2oqxA1 LYS 219 HD3 -0.22 -0.04 -0.01 -0.04 1.68 1.37 2oqxA1 LYS 219 HE2 -0.55 0.08 0.03 -0.04 2.99 2.52 2oqxA1 LYS 219 HE3 -1.07 0.02 -0.04 -0.04 2.99 1.86 2oqxA1 TYR 220 H -0.08 0.35 -0.31 -0.55 8.29 7.70 2oqxA1 TYR 220 HA -0.02 0.11 0.66 -0.75 4.56 4.55 2oqxA1 TYR 220 HB2 -0.03 0.04 0.04 -0.04 3.06 3.07 2oqxA1 TYR 220 HB3 -0.01 0.00 0.10 -0.04 2.98 3.03 2oqxA1 TYR 220 HD2 -0.04 0.05 -0.04 -0.04 7.15 7.08 2oqxA1 TYR 220 HE2 -0.04 -0.05 -0.02 -0.04 6.85 6.69 2oqxA1 ASP 221 H 0.00 0.28 -0.53 -0.55 8.40 7.61 2oqxA1 ASP 221 HA 0.03 -0.06 0.30 -0.75 4.63 4.15 2oqxA1 ASP 221 HB2 0.04 -0.02 -0.12 -0.04 2.71 2.57 2oqxA1 ASP 221 HB3 0.06 0.17 0.06 -0.04 2.70 2.94 2oqxA1 ILE 222 H 0.07 0.63 -0.07 -0.55 8.25 8.33 2oqxA1 ILE 222 HA 0.12 0.31 0.82 -0.75 4.18 4.68 2oqxA1 ILE 222 HB 0.10 -0.18 0.02 -0.04 1.89 1.79 2oqxA1 ILE 222 HG12 0.09 0.27 -0.06 -0.04 1.49 1.75 2oqxA1 ILE 222 HG13 0.14 0.02 -0.33 -0.04 1.21 0.99 2oqxA1 ILE 222 HG23 0.15 0.05 -0.29 -0.04 0.93 0.80 2oqxA1 ILE 222 HD13 0.05 -0.06 -0.05 -0.04 0.88 0.77 2oqxA1 PRO 223 HA 0.31 -0.05 0.41 -0.51 4.44 4.61 2oqxA1 PRO 223 HB2 0.32 0.01 0.13 -0.04 2.28 2.69 2oqxA1 PRO 223 HB3 0.49 -0.07 0.05 -0.04 2.02 2.44 2oqxA1 PRO 223 HG2 0.21 0.10 0.14 -0.04 2.03 2.44 2oqxA1 PRO 223 HG3 0.27 -0.01 0.05 -0.04 2.03 2.30 2oqxA1 PRO 223 HD2 0.20 0.27 0.11 -0.04 3.68 4.23 2oqxA1 PRO 223 HD3 0.15 0.34 0.26 -0.04 3.65 4.37 2oqxA1 VAL 224 H 0.11 0.09 0.22 -0.55 8.24 8.10 2oqxA1 VAL 224 HA 0.17 0.32 1.11 -0.75 4.13 4.98 2oqxA1 VAL 224 HB 0.25 -0.14 0.18 -0.04 2.12 2.38 2oqxA1 VAL 224 HG13 0.13 0.02 -0.11 -0.04 0.97 0.96 2oqxA1 VAL 224 HG23 0.15 0.07 -0.12 -0.04 0.95 1.00 2oqxA1 VAL 225 H 0.13 0.75 0.38 -0.55 8.24 8.96 2oqxA1 VAL 225 HA -0.06 0.22 0.90 -0.75 4.13 4.43 2oqxA1 VAL 225 HB -0.03 -0.05 0.05 -0.04 2.12 2.05 2oqxA1 VAL 225 HG13 -0.49 -0.02 -0.32 -0.04 0.97 0.11 2oqxA1 VAL 225 HG23 -0.25 0.03 -0.22 -0.04 0.95 0.46 2oqxA1 MET 226 H 0.00 0.63 0.38 -0.55 8.47 8.93 2oqxA1 MET 226 HA 0.05 0.19 0.86 -0.75 4.52 4.87 2oqxA1 MET 226 HB2 -0.08 0.08 0.09 -0.04 2.15 2.20 2oqxA1 MET 226 HB3 0.04 -0.09 0.21 -0.04 2.03 2.15 2oqxA1 MET 226 HG2 -0.53 -0.02 -0.11 -0.04 2.63 1.93 2oqxA1 MET 226 HG3 -0.01 0.02 -0.20 -0.04 2.56 2.33 2oqxA1 MET 226 HE3 -0.47 0.02 -0.24 -0.04 2.10 1.38 2oqxA1 ASP 227 H 0.12 0.50 0.18 -0.55 8.40 8.65 2oqxA1 ASP 227 HA 0.10 0.24 0.67 -0.75 4.63 4.88 2oqxA1 ASP 227 HB2 0.21 0.03 0.02 -0.04 2.71 2.92 2oqxA1 ASP 227 HB3 0.23 -0.10 0.21 -0.04 2.70 3.00 2oqxA1 SER 228 H 0.06 0.63 0.35 -0.55 8.46 8.94 2oqxA1 SER 228 HA 0.22 0.31 0.93 -0.75 4.49 5.19 2oqxA1 SER 228 HB2 -0.05 -0.03 -0.00 -0.04 3.95 3.83 2oqxA1 SER 228 HB3 0.25 -0.05 0.09 -0.04 3.93 4.17 2oqxA1 ALA 229 H 0.08 0.15 -0.06 -0.55 8.40 8.03 2oqxA1 ALA 229 HA 0.10 0.22 0.48 -0.75 4.34 4.38 2oqxA1 ALA 229 HB3 -0.05 -0.02 0.10 -0.04 1.41 1.41 2oqxA1 ARG 230 H 0.20 0.36 -0.16 -0.55 8.46 8.31 2oqxA1 ARG 230 HA 0.10 0.12 1.05 -0.75 4.34 4.86 2oqxA1 ARG 230 HB2 0.19 -0.11 0.34 -0.04 1.90 2.29 2oqxA1 ARG 230 HB3 0.13 -0.06 0.21 -0.04 1.80 2.05 2oqxA1 ARG 230 HG2 0.03 0.02 -0.07 -0.04 1.67 1.61 2oqxA1 ARG 230 HG3 0.00 -0.06 -0.22 -0.04 1.67 1.35 2oqxA1 ARG 230 HD2 -0.30 0.00 -0.10 -0.04 3.22 2.78 2oqxA1 ARG 230 HD3 0.06 0.03 -0.07 -0.04 3.22 3.19 2oqxA1 PHE 231 H 0.55 0.47 -0.20 -0.55 8.34 8.61 2oqxA1 PHE 231 HA 0.21 0.08 0.29 -0.75 4.62 4.45 2oqxA1 PHE 231 HB2 0.43 0.03 0.01 -0.04 3.15 3.58 2oqxA1 PHE 231 HB3 0.28 0.09 0.10 -0.04 3.06 3.49 2oqxA1 PHE 231 HD2 0.17 0.11 -0.10 -0.04 7.28 7.42 2oqxA1 PHE 231 HE2 -0.01 0.01 -0.11 -0.04 7.38 7.23 2oqxA1 PHE 231 HZ 0.01 0.17 -0.04 -0.04 7.32 7.42 2oqxA1 ALA 232 H -0.91 0.11 -0.18 -0.55 8.40 6.87 2oqxA1 ALA 232 HA -0.28 0.13 0.45 -0.75 4.34 3.88 2oqxA1 ALA 232 HB3 -0.51 0.04 -0.02 -0.04 1.41 0.88 2oqxA1 GLU 233 H -0.08 0.09 -0.14 -0.55 8.60 7.93 2oqxA1 GLU 233 HA -0.13 0.12 0.48 -0.75 4.29 4.00 2oqxA1 GLU 233 HB2 0.12 -0.00 0.08 -0.04 2.09 2.24 2oqxA1 GLU 233 HB3 0.07 0.05 0.04 -0.04 1.99 2.10 2oqxA1 GLU 233 HG2 -0.19 0.06 0.04 -0.04 2.34 2.21 2oqxA1 GLU 233 HG3 -0.05 -0.08 0.07 -0.04 2.34 2.24 2oqxA1 ASN 234 H 0.15 0.36 -0.39 -0.55 8.53 8.10 2oqxA1 ASN 234 HA 0.40 -0.01 0.40 -0.75 4.76 4.80 2oqxA1 ASN 234 HB2 0.23 0.02 -0.03 -0.04 2.88 3.06 2oqxA1 ASN 234 HB3 0.20 0.20 0.02 -0.04 2.79 3.17 2oqxA1 ASN 234 HD21 0.12 0.29 0.05 -0.04 7.03 7.45 2oqxA1 ASN 234 HD22 0.14 0.07 -0.17 -0.04 7.74 7.74 2oqxA1 ALA 235 H 0.12 0.43 -0.20 -0.55 8.40 8.20 2oqxA1 ALA 235 HA 0.09 -0.00 0.40 -0.75 4.34 4.07 2oqxA1 ALA 235 HB3 0.11 0.05 0.12 -0.04 1.41 1.65 2oqxA1 TYR 236 H 0.09 0.48 -0.26 -0.55 8.29 8.05 2oqxA1 TYR 236 HA -0.05 0.04 0.44 -0.75 4.56 4.23 2oqxA1 TYR 236 HB2 -0.18 0.01 0.10 -0.04 3.06 2.94 2oqxA1 TYR 236 HB3 -0.38 0.11 0.16 -0.04 2.98 2.84 2oqxA1 TYR 236 HD2 -0.49 0.00 -0.06 -0.04 7.15 6.57 2oqxA1 TYR 236 HE2 -0.18 0.02 -0.02 -0.04 6.85 6.63 2oqxA1 PHE 237 H 0.05 0.52 -0.12 -0.55 8.34 8.24 2oqxA1 PHE 237 HA -0.18 0.07 0.46 -0.75 4.62 4.22 2oqxA1 PHE 237 HB2 0.08 0.05 0.19 -0.04 3.15 3.43 2oqxA1 PHE 237 HB3 -0.11 -0.03 0.05 -0.04 3.06 2.93 2oqxA1 PHE 237 HD2 -0.01 -0.05 -0.04 -0.04 7.28 7.14 2oqxA1 PHE 237 HE2 0.03 -0.02 -0.04 -0.04 7.38 7.31 2oqxA1 PHE 237 HZ 0.01 0.03 0.00 -0.04 7.32 7.32 2oqxA1 ILE 238 H 0.18 0.51 -0.25 -0.55 8.25 8.14 2oqxA1 ILE 238 HA 0.39 -0.09 0.48 -0.75 4.18 4.21 2oqxA1 ILE 238 HB 0.04 0.21 0.20 -0.04 1.89 2.30 2oqxA1 ILE 238 HG12 -0.04 -0.27 0.11 -0.04 1.49 1.26 2oqxA1 ILE 238 HG13 0.23 0.17 0.06 -0.04 1.21 1.63 2oqxA1 ILE 238 HG23 -0.13 -0.02 -0.07 -0.04 0.93 0.66 2oqxA1 ILE 238 HD13 -0.08 0.02 -0.01 -0.04 0.88 0.77 2oqxA1 LYS 239 H -0.02 0.49 -0.14 -0.55 8.42 8.21 2oqxA1 LYS 239 HA 0.05 0.10 0.25 -0.75 4.32 3.96 2oqxA1 LYS 239 HB2 0.04 -0.04 0.09 -0.04 1.87 1.92 2oqxA1 LYS 239 HB3 -0.16 0.05 0.16 -0.04 1.79 1.81 2oqxA1 LYS 239 HG2 -0.02 -0.03 -0.10 -0.04 1.46 1.27 2oqxA1 LYS 239 HG3 0.08 0.20 0.10 -0.04 1.46 1.80 2oqxA1 LYS 239 HD2 0.11 -0.05 -0.00 -0.04 1.69 1.71 2oqxA1 LYS 239 HD3 0.07 -0.11 0.02 -0.04 1.68 1.62 2oqxA1 LYS 239 HE2 0.10 -0.21 0.04 -0.04 2.99 2.87 2oqxA1 LYS 239 HE3 0.07 -0.03 0.03 -0.04 2.99 3.02 2oqxA1 GLN 240 H -0.24 0.39 -0.26 -0.55 8.47 7.80 2oqxA1 GLN 240 HA -0.14 0.10 0.52 -0.75 4.36 4.09 2oqxA1 GLN 240 HB2 -0.70 0.00 0.08 -0.04 2.15 1.49 2oqxA1 GLN 240 HB3 -0.26 -0.01 0.14 -0.04 2.02 1.85 2oqxA1 GLN 240 HG2 -0.08 -0.01 -0.15 -0.04 2.40 2.13 2oqxA1 GLN 240 HG3 -0.11 -0.02 0.04 -0.04 2.39 2.26 2oqxA1 GLN 240 HE21 0.12 -0.00 -0.02 -0.04 6.97 7.02 2oqxA1 GLN 240 HE22 0.04 -0.00 -0.00 -0.04 7.69 7.68 2oqxA1 ARG 241 H 0.04 0.47 -0.10 -0.55 8.46 8.32 2oqxA1 ARG 241 HA -0.01 0.23 1.02 -0.75 4.34 4.83 2oqxA1 ARG 241 HB2 -0.20 0.04 0.05 -0.04 1.90 1.75 2oqxA1 ARG 241 HB3 -0.17 -0.15 0.07 -0.04 1.80 1.52 2oqxA1 ARG 241 HG2 -0.12 0.01 -0.08 -0.04 1.67 1.44 2oqxA1 ARG 241 HG3 -0.07 -0.02 -0.14 -0.04 1.67 1.40 2oqxA1 ARG 241 HD2 -0.56 0.02 0.07 -0.04 3.22 2.71 2oqxA1 ARG 241 HD3 -0.46 -0.12 0.10 -0.04 3.22 2.70 2oqxA1 GLU 242 H 0.21 0.63 0.09 -0.55 8.60 8.99 2oqxA1 GLU 242 HA 0.11 0.06 0.86 -0.75 4.29 4.56 2oqxA1 GLU 242 HB2 0.07 -0.07 0.16 -0.04 2.09 2.21 2oqxA1 GLU 242 HB3 0.18 0.17 0.27 -0.04 1.99 2.57 2oqxA1 GLU 242 HG2 0.04 -0.06 0.00 -0.04 2.34 2.27 2oqxA1 GLU 242 HG3 -0.06 0.05 0.09 -0.04 2.34 2.38 2oqxA1 ALA 243 H -0.00 0.25 0.11 -0.55 8.40 8.21 2oqxA1 ALA 243 HA -0.03 0.14 0.26 -0.75 4.34 3.96 2oqxA1 ALA 243 HB3 -0.05 0.01 0.08 -0.04 1.41 1.42 2oqxA1 GLU 244 H -0.22 0.01 -0.26 -0.55 8.60 7.59 2oqxA1 GLU 244 HA -0.29 0.08 0.38 -0.75 4.29 3.71 2oqxA1 GLU 244 HB2 -0.39 -0.05 0.09 -0.04 2.09 1.70 2oqxA1 GLU 244 HB3 -1.17 -0.02 -0.01 -0.04 1.99 0.75 2oqxA1 GLU 244 HG2 -0.60 -0.02 -0.02 -0.04 2.34 1.66 2oqxA1 GLU 244 HG3 -0.80 0.04 -0.01 -0.04 2.34 1.53 2oqxA1 TYR 245 H -0.28 0.56 -0.22 -0.55 8.29 7.79 2oqxA1 TYR 245 HA -0.74 0.14 0.85 -0.75 4.56 4.06 2oqxA1 TYR 245 HB2 -0.23 0.16 -0.05 -0.04 3.06 2.90 2oqxA1 TYR 245 HB3 -0.35 -0.04 0.09 -0.04 2.98 2.64 2oqxA1 TYR 245 HD2 -1.57 0.04 -0.03 -0.04 7.15 5.55 2oqxA1 TYR 245 HE2 -0.78 -0.06 -0.04 -0.04 6.85 5.93 2oqxA1 LYS 246 H -0.05 0.41 -0.24 -0.55 8.42 7.99 2oqxA1 LYS 246 HA 0.04 0.35 0.43 -0.75 4.32 4.39 2oqxA1 LYS 246 HB2 0.00 0.01 0.11 -0.04 1.87 1.95 2oqxA1 LYS 246 HB3 0.03 -0.06 0.11 -0.04 1.79 1.83 2oqxA1 LYS 246 HG2 0.04 -0.03 -0.21 -0.04 1.46 1.21 2oqxA1 LYS 246 HG3 0.02 0.07 0.05 -0.04 1.46 1.56 2oqxA1 LYS 246 HD2 0.01 -0.01 0.01 -0.04 1.69 1.65 2oqxA1 LYS 246 HD3 0.02 -0.04 -0.02 -0.04 1.68 1.60 2oqxA1 LYS 246 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 2oqxA1 LYS 246 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 2oqxA1 ASP 247 H 0.20 0.09 -0.22 -0.55 8.40 7.92 2oqxA1 ASP 247 HA 0.13 0.24 0.84 -0.75 4.63 5.09 2oqxA1 ASP 247 HB2 0.18 -0.01 0.03 -0.04 2.71 2.88 2oqxA1 ASP 247 HB3 0.11 -0.03 0.16 -0.04 2.70 2.89 2oqxA1 TRP 248 H 0.45 0.45 -0.37 -0.55 7.97 7.95 2oqxA1 TRP 248 HA 0.07 0.04 0.67 -0.75 4.62 4.65 2oqxA1 TRP 248 HB2 0.17 0.20 0.12 -0.04 3.23 3.69 2oqxA1 TRP 248 HB3 0.11 -0.05 0.02 -0.04 3.23 3.27 2oqxA1 TRP 248 HD1 0.06 -0.14 -0.19 -0.04 7.22 6.92 2oqxA1 TRP 248 HE1 0.02 0.03 0.01 -0.04 10.20 10.22 2oqxA1 TRP 248 HE3 0.11 -0.07 -0.34 -0.04 7.59 7.25 2oqxA1 TRP 248 HZ2 0.11 0.00 -0.02 -0.04 7.44 7.48 2oqxA1 TRP 248 HZ3 0.11 0.07 -0.07 -0.04 7.13 7.19 2oqxA1 TRP 248 HH2 0.19 0.01 -0.03 -0.04 7.19 7.31 2oqxA1 THR 249 H 0.12 0.05 0.19 -0.55 8.28 8.09 2oqxA1 THR 249 HA 0.13 0.22 0.60 -0.75 4.39 4.58 2oqxA1 THR 249 HB 0.08 -0.04 0.20 -0.04 4.32 4.52 2oqxA1 THR 249 HG23 0.03 0.05 0.08 -0.04 1.22 1.35 2oqxA1 ILE 250 H 0.11 0.19 0.20 -0.55 8.25 8.20 2oqxA1 ILE 250 HA 0.13 0.12 0.38 -0.75 4.18 4.06 2oqxA1 ILE 250 HB 0.09 0.03 0.19 -0.04 1.89 2.17 2oqxA1 ILE 250 HG12 0.12 -0.08 0.14 -0.04 1.49 1.63 2oqxA1 ILE 250 HG13 0.10 0.14 0.01 -0.04 1.21 1.43 2oqxA1 ILE 250 HG23 0.07 -0.00 -0.04 -0.04 0.93 0.92 2oqxA1 ILE 250 HD13 0.14 0.01 -0.10 -0.04 0.88 0.89 2oqxA1 GLU 251 H 0.09 0.05 -0.12 -0.55 8.60 8.08 2oqxA1 GLU 251 HA 0.04 0.15 0.43 -0.75 4.29 4.15 2oqxA1 GLU 251 HB2 0.05 -0.09 0.09 -0.04 2.09 2.10 2oqxA1 GLU 251 HB3 0.03 0.13 -0.00 -0.04 1.99 2.11 2oqxA1 GLU 251 HG2 0.10 0.06 0.02 -0.04 2.34 2.48 2oqxA1 GLU 251 HG3 0.05 0.06 0.03 -0.04 2.34 2.45 2oqxA1 GLN 252 H 0.10 0.01 -0.22 -0.55 8.47 7.82 2oqxA1 GLN 252 HA 0.06 0.13 0.47 -0.75 4.36 4.27 2oqxA1 GLN 252 HB2 0.17 0.01 0.15 -0.04 2.15 2.44 2oqxA1 GLN 252 HB3 -0.16 0.05 0.04 -0.04 2.02 1.91 2oqxA1 GLN 252 HG2 -0.14 0.08 0.05 -0.04 2.40 2.36 2oqxA1 GLN 252 HG3 -0.03 -0.09 0.08 -0.04 2.39 2.31 2oqxA1 GLN 252 HE21 -0.23 0.05 0.05 -0.04 6.97 6.79 2oqxA1 GLN 252 HE22 -0.20 0.03 0.03 -0.04 7.69 7.52 2oqxA1 ILE 253 H 0.27 0.54 -0.19 -0.55 8.25 8.33 2oqxA1 ILE 253 HA 0.22 -0.00 0.40 -0.75 4.18 4.05 2oqxA1 ILE 253 HB 0.14 0.11 0.14 -0.04 1.89 2.23 2oqxA1 ILE 253 HG12 -0.05 -0.09 0.01 -0.04 1.49 1.31 2oqxA1 ILE 253 HG13 0.40 0.02 -0.05 -0.04 1.21 1.54 2oqxA1 ILE 253 HG23 -0.06 -0.01 -0.05 -0.04 0.93 0.77 2oqxA1 ILE 253 HD13 0.12 0.04 -0.09 -0.04 0.88 0.91 2oqxA1 THR 254 H 0.14 0.45 -0.26 -0.55 8.28 8.07 2oqxA1 THR 254 HA 0.28 -0.04 0.45 -0.75 4.39 4.33 2oqxA1 THR 254 HB 0.03 0.15 0.17 -0.04 4.32 4.63 2oqxA1 THR 254 HG23 -0.04 0.01 -0.16 -0.04 1.22 0.98 2oqxA1 ARG 255 H 0.09 0.47 -0.05 -0.55 8.46 8.42 2oqxA1 ARG 255 HA 0.05 0.15 0.37 -0.75 4.34 4.16 2oqxA1 ARG 255 HB2 0.01 0.10 0.13 -0.04 1.90 2.11 2oqxA1 ARG 255 HB3 0.08 -0.03 0.14 -0.04 1.80 1.96 2oqxA1 ARG 255 HG2 0.03 -0.09 -0.07 -0.04 1.67 1.49 2oqxA1 ARG 255 HG3 0.05 -0.01 -0.15 -0.04 1.67 1.52 2oqxA1 ARG 255 HD2 -0.01 0.04 -0.35 -0.04 3.22 2.86 2oqxA1 ARG 255 HD3 -0.02 0.05 -0.08 -0.04 3.22 3.13 2oqxA1 GLU 256 H 0.21 0.48 -0.21 -0.55 8.60 8.54 2oqxA1 GLU 256 HA 0.14 0.04 0.38 -0.75 4.29 4.10 2oqxA1 GLU 256 HB2 0.55 0.02 0.09 -0.04 2.09 2.71 2oqxA1 GLU 256 HB3 0.18 0.04 0.14 -0.04 1.99 2.30 2oqxA1 GLU 256 HG2 0.11 -0.07 -0.05 -0.04 2.34 2.29 2oqxA1 GLU 256 HG3 0.24 -0.03 -0.22 -0.04 2.34 2.29 2oqxA1 THR 257 H 0.12 0.66 -0.09 -0.55 8.28 8.42 2oqxA1 THR 257 HA 0.11 -0.09 0.36 -0.75 4.39 4.02 2oqxA1 THR 257 HB 0.20 0.14 0.17 -0.04 4.32 4.79 2oqxA1 THR 257 HG23 -0.15 -0.04 -0.17 -0.04 1.22 0.82 2oqxA1 TYR 258 H 0.29 0.58 -0.29 -0.55 8.29 8.33 2oqxA1 TYR 258 HA 0.00 -0.02 0.39 -0.75 4.56 4.18 2oqxA1 TYR 258 HB2 0.02 0.26 0.14 -0.04 3.06 3.43 2oqxA1 TYR 258 HB3 -0.06 -0.00 0.09 -0.04 2.98 2.97 2oqxA1 TYR 258 HD2 -0.20 0.24 0.00 -0.04 7.15 7.15 2oqxA1 TYR 258 HE2 -0.04 -0.06 -0.06 -0.04 6.85 6.65 2oqxA1 LYS 259 H -0.24 0.48 -0.53 -0.55 8.42 7.58 2oqxA1 LYS 259 HA -0.22 0.09 0.58 -0.75 4.32 4.01 2oqxA1 LYS 259 HB2 -1.07 0.10 0.09 -0.04 1.87 0.96 2oqxA1 LYS 259 HB3 -0.57 -0.10 0.09 -0.04 1.79 1.17 2oqxA1 LYS 259 HG2 -0.11 -0.03 0.04 -0.04 1.46 1.31 2oqxA1 LYS 259 HG3 -0.10 0.25 0.09 -0.04 1.46 1.66 2oqxA1 LYS 259 HD2 -0.07 -0.02 0.05 -0.04 1.69 1.61 2oqxA1 LYS 259 HD3 -0.09 -0.07 0.02 -0.04 1.68 1.50 2oqxA1 LYS 259 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2oqxA1 LYS 259 HE3 0.05 0.03 -0.09 -0.04 2.99 2.94 2oqxA1 TYR 260 H -0.43 0.40 -0.26 -0.55 8.29 7.45 2oqxA1 TYR 260 HA -1.17 0.18 0.77 -0.75 4.56 3.59 2oqxA1 TYR 260 HB2 -0.17 0.07 0.08 -0.04 3.06 3.00 2oqxA1 TYR 260 HB3 -0.12 -0.01 0.03 -0.04 2.98 2.85 2oqxA1 TYR 260 HD2 -0.05 0.04 -0.01 -0.04 7.15 7.09 2oqxA1 TYR 260 HE2 0.02 -0.02 -0.08 -0.04 6.85 6.73 2oqxA1 ALA 261 H -0.47 0.58 -0.42 -0.55 8.40 7.54 2oqxA1 ALA 261 HA 0.00 0.02 0.50 -0.75 4.34 4.11 2oqxA1 ALA 261 HB3 -0.02 0.03 -0.06 -0.04 1.41 1.32 2oqxA1 ASP 262 H -0.07 0.60 0.41 -0.55 8.40 8.80 2oqxA1 ASP 262 HA -0.36 0.18 0.93 -0.75 4.63 4.63 2oqxA1 ASP 262 HB2 -0.60 0.01 0.16 -0.04 2.71 2.25 2oqxA1 ASP 262 HB3 -1.84 -0.06 0.12 -0.04 2.70 0.89 2oqxA1 MET 263 H -0.10 0.38 0.37 -0.55 8.47 8.58 2oqxA1 MET 263 HA -0.02 0.04 0.65 -0.75 4.52 4.43 2oqxA1 MET 263 HB2 -0.03 0.21 0.26 -0.04 2.15 2.54 2oqxA1 MET 263 HB3 -0.13 -0.01 0.08 -0.04 2.03 1.93 2oqxA1 MET 263 HG2 -0.17 -0.05 -0.13 -0.04 2.63 2.24 2oqxA1 MET 263 HG3 -0.16 -0.08 -0.18 -0.04 2.56 2.10 2oqxA1 MET 263 HE3 -0.17 0.01 -0.12 -0.04 2.10 1.78 2oqxA1 LEU 264 H 0.07 0.66 0.39 -0.55 8.37 8.94 2oqxA1 LEU 264 HA -0.01 0.04 0.96 -0.75 4.35 4.58 2oqxA1 LEU 264 HB2 -0.11 0.07 0.10 -0.04 1.64 1.66 2oqxA1 LEU 264 HB3 0.00 0.06 -0.15 -0.04 1.64 1.51 2oqxA1 LEU 264 HG -0.16 -0.05 -0.03 -0.04 1.64 1.36 2oqxA1 LEU 264 HD13 -0.33 -0.01 -0.44 -0.04 0.93 0.11 2oqxA1 LEU 264 HD23 -1.36 0.02 -0.14 -0.04 0.89 -0.62 2oqxA1 ALA 265 H -0.04 0.65 0.28 -0.55 8.40 8.74 2oqxA1 ALA 265 HA -0.02 0.39 1.01 -0.75 4.34 4.96 2oqxA1 ALA 265 HB3 0.05 0.00 0.00 -0.04 1.41 1.42 2oqxA1 MET 266 H -0.02 0.63 0.34 -0.55 8.47 8.87 2oqxA1 MET 266 HA 0.00 0.02 0.56 -0.75 4.52 4.35 2oqxA1 MET 266 HB2 0.02 0.10 -0.32 -0.04 2.15 1.91 2oqxA1 MET 266 HB3 -0.04 -0.02 -0.25 -0.04 2.03 1.69 2oqxA1 MET 266 HG2 -0.16 0.02 -0.20 -0.04 2.63 2.25 2oqxA1 MET 266 HG3 -0.06 -0.10 -0.30 -0.04 2.56 2.06 2oqxA1 MET 266 HE3 0.04 0.02 -0.19 -0.04 2.10 1.93 2oqxA1 SER 267 H -0.02 0.12 0.11 -0.55 8.46 8.12 2oqxA1 SER 267 HA -0.00 0.14 0.75 -0.75 4.49 4.62 2oqxA1 SER 267 HB2 -0.03 0.05 0.08 -0.04 3.95 4.01 2oqxA1 SER 267 HB3 -0.05 -0.04 0.14 -0.04 3.93 3.95 2oqxA1 ALA 268 H 0.02 0.75 0.27 -0.55 8.40 8.90 2oqxA1 ALA 268 HA 0.07 0.09 0.56 -0.75 4.34 4.31 2oqxA1 ALA 268 HB3 0.04 0.04 -0.19 -0.04 1.41 1.26 2oqxA1 LYS 269 H 0.03 0.00 -0.34 -0.55 8.42 7.56 2oqxA1 LYS 269 HA 0.04 0.55 0.49 -0.75 4.32 4.65 2oqxA1 LYS 269 HB2 0.03 -0.08 -0.01 -0.04 1.87 1.76 2oqxA1 LYS 269 HB3 0.03 -0.07 0.09 -0.04 1.79 1.81 2oqxA1 LYS 269 HG2 0.03 0.14 -0.38 -0.04 1.46 1.21 2oqxA1 LYS 269 HG3 0.03 -0.09 -0.14 -0.04 1.46 1.21 2oqxA1 LYS 269 HD2 0.03 0.08 -0.15 -0.04 1.69 1.62 2oqxA1 LYS 269 HD3 0.03 0.05 -0.07 -0.04 1.68 1.65 2oqxA1 LYS 269 HE2 0.02 -0.05 0.03 -0.04 2.99 2.94 2oqxA1 LYS 269 HE3 0.02 -0.07 -0.03 -0.04 2.99 2.87 2oqxA1 LYS 270 H 0.07 0.05 -0.72 -0.55 8.42 7.27 2oqxA1 LYS 270 HA 0.06 0.30 0.91 -0.75 4.32 4.84 2oqxA1 LYS 270 HB2 0.07 0.16 0.21 -0.04 1.87 2.27 2oqxA1 LYS 270 HB3 0.05 0.04 0.08 -0.04 1.79 1.91 2oqxA1 LYS 270 HG2 0.01 -0.13 -0.31 -0.04 1.46 0.99 2oqxA1 LYS 270 HG3 -0.02 -0.07 -0.10 -0.04 1.46 1.23 2oqxA1 LYS 270 HD2 0.01 0.05 -0.08 -0.04 1.69 1.63 2oqxA1 LYS 270 HD3 0.04 0.18 -0.19 -0.04 1.68 1.67 2oqxA1 LYS 270 HE2 0.00 -0.04 -0.12 -0.04 2.99 2.79 2oqxA1 LYS 270 HE3 -0.01 -0.03 -0.09 -0.04 2.99 2.82 2oqxA1 ASP 271 H 0.10 0.40 0.27 -0.55 8.40 8.63 2oqxA1 ASP 271 HA 0.14 0.11 0.44 -0.75 4.63 4.57 2oqxA1 ASP 271 HB2 0.08 0.19 0.29 -0.04 2.71 3.24 2oqxA1 ASP 271 HB3 -0.17 0.04 0.06 -0.04 2.70 2.59 2oqxA1 ALA 272 H 0.17 0.03 -0.26 -0.55 8.40 7.80 2oqxA1 ALA 272 HA 0.20 0.13 0.36 -0.75 4.34 4.27 2oqxA1 ALA 272 HB3 0.15 0.05 0.08 -0.04 1.41 1.64 2oqxA1 MET 273 H 0.07 0.37 -0.56 -0.55 8.47 7.81 2oqxA1 MET 273 HA 0.00 0.09 0.22 -0.75 4.52 4.07 2oqxA1 MET 273 HB2 -0.06 0.06 -0.02 -0.04 2.15 2.08 2oqxA1 MET 273 HB3 -0.14 0.07 0.16 -0.04 2.03 2.07 2oqxA1 MET 273 HG2 0.00 0.21 -0.30 -0.04 2.63 2.50 2oqxA1 MET 273 HG3 -0.19 -0.14 -0.17 -0.04 2.56 2.02 2oqxA1 MET 273 HE3 -0.88 0.01 -0.10 -0.04 2.10 1.09 2oqxA1 VAL 274 H 0.03 0.25 -0.32 -0.55 8.24 7.65 2oqxA1 VAL 274 HA -0.01 0.30 0.96 -0.75 4.13 4.63 2oqxA1 VAL 274 HB 0.01 -0.03 0.06 -0.04 2.12 2.12 2oqxA1 VAL 274 HG13 0.01 0.04 -0.17 -0.04 0.97 0.80 2oqxA1 VAL 274 HG23 0.03 -0.01 -0.26 -0.04 0.95 0.68 2oqxA1 PRO 275 HA 0.01 0.08 0.66 -0.51 4.44 4.69 2oqxA1 PRO 275 HB2 0.00 -0.01 0.11 -0.04 2.28 2.34 2oqxA1 PRO 275 HB3 -0.00 0.21 0.12 -0.04 2.02 2.30 2oqxA1 PRO 275 HG2 0.00 -0.04 0.00 -0.04 2.03 1.95 2oqxA1 PRO 275 HG3 -0.01 0.04 0.04 -0.04 2.03 2.06 2oqxA1 PRO 275 HD2 -0.00 0.03 0.20 -0.04 3.68 3.87 2oqxA1 PRO 275 HD3 -0.02 0.25 0.11 -0.04 3.65 3.95 2oqxA1 MET 276 H 0.02 0.18 -0.29 -0.55 8.47 7.84 2oqxA1 MET 276 HA 0.03 0.06 0.41 -0.75 4.52 4.27 2oqxA1 MET 276 HB2 0.02 0.16 -0.38 -0.04 2.15 1.91 2oqxA1 MET 276 HB3 0.03 -0.07 -0.09 -0.04 2.03 1.86 2oqxA1 MET 276 HG2 0.05 -0.17 0.09 -0.04 2.63 2.56 2oqxA1 MET 276 HG3 0.04 0.10 0.15 -0.04 2.56 2.81 2oqxA1 MET 276 HE3 0.04 -0.04 -0.04 -0.04 2.10 2.02 2oqxA1 GLY 277 H 0.04 0.11 0.14 -0.55 8.43 8.17 2oqxA1 GLY 277 HA2 0.06 0.21 0.54 -0.51 4.01 4.30 2oqxA1 GLY 277 HA3 0.04 0.23 0.96 -0.51 4.01 4.73 2oqxA1 GLY 278 H 0.02 0.54 0.42 -0.55 8.43 8.87 2oqxA1 GLY 278 HA2 0.01 -0.01 0.61 -0.51 4.01 4.11 2oqxA1 GLY 278 HA3 -0.00 -0.08 0.44 -0.51 4.01 3.87 2oqxA1 LEU 279 H -0.02 0.52 0.37 -0.55 8.37 8.70 2oqxA1 LEU 279 HA 0.00 0.27 0.89 -0.75 4.35 4.77 2oqxA1 LEU 279 HB2 -0.11 -0.07 -0.09 -0.04 1.64 1.33 2oqxA1 LEU 279 HB3 -0.06 0.05 -0.11 -0.04 1.64 1.47 2oqxA1 LEU 279 HG -0.02 -0.11 -0.57 -0.04 1.64 0.90 2oqxA1 LEU 279 HD13 -0.09 0.01 -0.17 -0.04 0.93 0.64 2oqxA1 LEU 279 HD23 0.02 0.03 -0.06 -0.04 0.89 0.84 2oqxA1 LEU 280 H 0.03 0.54 0.18 -0.55 8.37 8.57 2oqxA1 LEU 280 HA 0.01 0.25 0.94 -0.75 4.35 4.80 2oqxA1 LEU 280 HB2 0.05 0.09 -0.08 -0.04 1.64 1.65 2oqxA1 LEU 280 HB3 0.05 -0.00 0.13 -0.04 1.64 1.78 2oqxA1 LEU 280 HG 0.08 -0.03 -0.17 -0.04 1.64 1.48 2oqxA1 LEU 280 HD13 0.07 0.07 0.06 -0.04 0.93 1.09 2oqxA1 LEU 280 HD23 0.08 0.01 -0.03 -0.04 0.89 0.90 2oqxA1 CYS 281 H 0.01 0.65 0.33 -0.55 8.50 8.94 2oqxA1 CYS 281 HA 0.12 0.25 1.09 -0.75 4.58 5.29 2oqxA1 CYS 281 HB2 0.02 -0.09 -0.03 -0.04 2.97 2.83 2oqxA1 CYS 281 HB3 0.13 0.18 0.03 -0.04 2.97 3.27 2oqxA1 MET 282 H 0.14 0.59 0.28 -0.55 8.47 8.93 2oqxA1 MET 282 HA -0.06 0.19 1.11 -0.75 4.52 5.00 2oqxA1 MET 282 HB2 0.17 -0.06 0.04 -0.04 2.15 2.25 2oqxA1 MET 282 HB3 0.14 0.01 0.01 -0.04 2.03 2.15 2oqxA1 MET 282 HG2 0.20 0.07 -0.09 -0.04 2.63 2.76 2oqxA1 MET 282 HG3 0.14 0.06 -0.12 -0.04 2.56 2.60 2oqxA1 MET 282 HE3 0.12 0.02 -0.27 -0.04 2.10 1.93 2oqxA1 LYS 283 H -0.57 0.63 0.25 -0.55 8.42 8.18 2oqxA1 LYS 283 HA -0.85 -0.02 0.38 -0.75 4.32 3.08 2oqxA1 LYS 283 HB2 -1.16 0.09 0.04 -0.04 1.87 0.81 2oqxA1 LYS 283 HB3 -0.41 -0.12 0.23 -0.04 1.79 1.45 2oqxA1 LYS 283 HG2 -0.22 -0.06 -0.17 -0.04 1.46 0.98 2oqxA1 LYS 283 HG3 -0.37 0.12 -0.05 -0.04 1.46 1.11 2oqxA1 LYS 283 HD2 -0.15 -0.14 0.04 -0.04 1.69 1.39 2oqxA1 LYS 283 HD3 -0.11 -0.02 0.03 -0.04 1.68 1.54 2oqxA1 LYS 283 HE2 -0.14 0.20 0.15 -0.04 2.99 3.15 2oqxA1 LYS 283 HE3 -0.33 -0.00 0.21 -0.04 2.99 2.83 2oqxA1 ASP 284 H -0.04 0.14 0.11 -0.55 8.40 8.06 2oqxA1 ASP 284 HA 0.07 0.23 0.77 -0.75 4.63 4.94 2oqxA1 ASP 284 HB2 0.05 -0.17 0.24 -0.04 2.71 2.79 2oqxA1 ASP 284 HB3 -0.02 0.22 -0.02 -0.04 2.70 2.83 2oqxA1 ASP 285 H 0.15 0.24 0.16 -0.55 8.40 8.40 2oqxA1 ASP 285 HA 0.30 0.07 0.39 -0.75 4.63 4.63 2oqxA1 ASP 285 HB2 0.08 0.03 0.12 -0.04 2.71 2.89 2oqxA1 ASP 285 HB3 0.05 0.04 0.05 -0.04 2.70 2.81 2oqxA1 SER 286 H 0.15 0.10 -0.29 -0.55 8.46 7.87 2oqxA1 SER 286 HA 0.10 0.10 0.41 -0.75 4.49 4.35 2oqxA1 SER 286 HB2 0.18 0.09 0.10 -0.04 3.95 4.28 2oqxA1 SER 286 HB3 0.14 -0.00 0.09 -0.04 3.93 4.12 2oqxA1 PHE 287 H 0.32 0.45 -0.41 -0.55 8.34 8.15 2oqxA1 PHE 287 HA 0.04 0.22 0.91 -0.75 4.62 5.03 2oqxA1 PHE 287 HB2 0.02 0.02 0.10 -0.04 3.15 3.24 2oqxA1 PHE 287 HB3 0.02 -0.07 0.18 -0.04 3.06 3.14 2oqxA1 PHE 287 HD2 0.03 -0.11 -0.21 -0.04 7.28 6.95 2oqxA1 PHE 287 HE2 0.05 0.04 -0.06 -0.04 7.38 7.37 2oqxA1 PHE 287 HZ 0.07 0.04 -0.03 -0.04 7.32 7.36 2oqxA1 PHE 288 H 0.21 0.65 -0.16 -0.55 8.34 8.48 2oqxA1 PHE 288 HA -0.34 0.06 0.42 -0.75 4.62 4.01 2oqxA1 PHE 288 HB2 -0.10 -0.05 0.16 -0.04 3.15 3.12 2oqxA1 PHE 288 HB3 -0.04 0.10 0.16 -0.04 3.06 3.23 2oqxA1 PHE 288 HD2 -0.44 0.01 -0.10 -0.04 7.28 6.72 2oqxA1 PHE 288 HE2 0.07 0.02 -0.04 -0.04 7.38 7.39 2oqxA1 PHE 288 HZ 0.07 0.02 -0.02 -0.04 7.32 7.35 2oqxA1 ASP 289 H 0.06 0.23 -0.13 -0.55 8.40 8.02 2oqxA1 ASP 289 HA -0.11 0.08 0.44 -0.75 4.63 4.28 2oqxA1 ASP 289 HB2 -0.05 0.06 0.04 -0.04 2.71 2.72 2oqxA1 ASP 289 HB3 -0.04 0.06 0.01 -0.04 2.70 2.69 2oqxA1 VAL 290 H -0.07 0.10 -0.45 -0.55 8.24 7.26 2oqxA1 VAL 290 HA -0.05 0.10 0.37 -0.75 4.13 3.80 2oqxA1 VAL 290 HB 0.15 0.14 0.07 -0.04 2.12 2.44 2oqxA1 VAL 290 HG13 0.15 -0.00 -0.14 -0.04 0.97 0.94 2oqxA1 VAL 290 HG23 -0.28 0.01 0.00 -0.04 0.95 0.64 2oqxA1 TYR 291 H -0.01 0.37 -0.27 -0.55 8.29 7.82 2oqxA1 TYR 291 HA -0.08 0.03 0.34 -0.75 4.56 4.08 2oqxA1 TYR 291 HB2 -0.21 -0.01 0.05 -0.04 3.06 2.84 2oqxA1 TYR 291 HB3 -0.59 0.17 0.22 -0.04 2.98 2.74 2oqxA1 TYR 291 HD2 -0.46 0.02 -0.08 -0.04 7.15 6.59 2oqxA1 TYR 291 HE2 0.08 0.04 -0.14 -0.04 6.85 6.78 2oqxA1 THR 292 H -0.43 0.62 -0.04 -0.55 8.28 7.87 2oqxA1 THR 292 HA -0.56 0.01 0.34 -0.75 4.39 3.42 2oqxA1 THR 292 HB -0.25 0.08 0.13 -0.04 4.32 4.24 2oqxA1 THR 292 HG23 -0.16 -0.01 -0.10 -0.04 1.22 0.91 2oqxA1 GLU 293 H -0.16 0.57 -0.21 -0.55 8.60 8.25 2oqxA1 GLU 293 HA -0.10 0.00 0.36 -0.75 4.29 3.80 2oqxA1 GLU 293 HB2 -0.06 0.06 0.10 -0.04 2.09 2.15 2oqxA1 GLU 293 HB3 -0.05 -0.02 0.00 -0.04 1.99 1.88 2oqxA1 GLU 293 HG2 -0.06 -0.07 0.02 -0.04 2.34 2.19 2oqxA1 GLU 293 HG3 -0.09 0.33 0.14 -0.04 2.34 2.69 2oqxA1 CYS 294 H -0.11 0.53 -0.26 -0.55 8.50 8.11 2oqxA1 CYS 294 HA -0.06 0.01 0.37 -0.75 4.58 4.15 2oqxA1 CYS 294 HB2 -0.04 0.10 0.12 -0.04 2.97 3.11 2oqxA1 CYS 294 HB3 -0.02 -0.07 -0.09 -0.04 2.97 2.76 2oqxA1 ARG 295 H -0.28 0.68 -0.05 -0.55 8.46 8.26 2oqxA1 ARG 295 HA -0.15 -0.01 0.37 -0.75 4.34 3.79 2oqxA1 ARG 295 HB2 -0.61 0.00 0.07 -0.04 1.90 1.33 2oqxA1 ARG 295 HB3 -0.39 0.05 0.08 -0.04 1.80 1.50 2oqxA1 ARG 295 HG2 -0.17 0.01 -0.04 -0.04 1.67 1.43 2oqxA1 ARG 295 HG3 -0.17 -0.01 0.09 -0.04 1.67 1.54 2oqxA1 ARG 295 HD2 -0.41 -0.01 -0.02 -0.04 3.22 2.74 2oqxA1 ARG 295 HD3 -0.33 -0.03 -0.02 -0.04 3.22 2.80 2oqxA1 THR 296 H -0.16 0.47 -0.34 -0.55 8.28 7.69 2oqxA1 THR 296 HA -0.08 -0.01 0.47 -0.75 4.39 4.01 2oqxA1 THR 296 HB -0.09 0.10 0.15 -0.04 4.32 4.45 2oqxA1 THR 296 HG23 -0.05 -0.03 -0.16 -0.04 1.22 0.93 2oqxA1 LEU 297 H -0.09 0.70 -0.01 -0.55 8.37 8.42 2oqxA1 LEU 297 HA -0.08 -0.04 0.14 -0.75 4.35 3.62 2oqxA1 LEU 297 HB2 -0.06 0.03 0.08 -0.04 1.64 1.65 2oqxA1 LEU 297 HB3 -0.07 0.05 0.15 -0.04 1.64 1.73 2oqxA1 LEU 297 HG -0.07 -0.06 0.08 -0.04 1.64 1.55 2oqxA1 LEU 297 HD13 -0.06 -0.01 -0.07 -0.04 0.93 0.75 2oqxA1 LEU 297 HD23 -0.05 0.00 0.04 -0.04 0.89 0.84 2oqxA1 VAL 299 HA -0.13 0.02 0.50 -0.75 4.13 3.77 2oqxA1 VAL 299 HB -0.06 0.10 0.13 -0.04 2.12 2.24 2oqxA1 VAL 299 HG13 -0.17 -0.04 -0.03 -0.04 0.97 0.69 2oqxA1 VAL 299 HG23 0.01 0.04 0.18 -0.04 0.95 1.14 2oqxA1 VAL 300 H -0.11 0.50 -0.58 -0.55 8.24 7.50 2oqxA1 VAL 300 HA -0.21 0.33 0.71 -0.75 4.13 4.21 2oqxA1 VAL 300 HB -0.08 -0.10 -0.04 -0.04 2.12 1.85 2oqxA1 VAL 300 HG13 -0.06 -0.00 -0.23 -0.04 0.97 0.64 2oqxA1 VAL 300 HG23 -0.07 0.07 -0.19 -0.04 0.95 0.73 2oqxA1 GLN 301 H -0.15 0.32 0.05 -0.55 8.47 8.13 2oqxA1 GLN 301 HA -0.11 0.03 0.40 -0.75 4.36 3.93 2oqxA1 GLN 301 HB2 -0.09 -0.07 0.05 -0.04 2.15 1.99 2oqxA1 GLN 301 HB3 -0.10 0.24 0.13 -0.04 2.02 2.24 2oqxA1 GLN 301 HG2 -0.15 0.03 0.03 -0.04 2.40 2.27 2oqxA1 GLN 301 HG3 -0.14 -0.03 -0.17 -0.04 2.39 2.01 2oqxA1 GLN 301 HE21 -0.09 -0.14 -0.10 -0.04 6.97 6.61 2oqxA1 GLN 301 HE22 -0.10 0.20 -0.16 -0.04 7.69 7.59 2oqxA1 GLU 302 H -0.34 0.17 -0.30 -0.55 8.60 7.58 2oqxA1 GLU 302 HA -0.19 0.11 0.53 -0.75 4.29 3.98 2oqxA1 GLU 302 HB2 -1.08 0.12 -0.00 -0.04 2.09 1.09 2oqxA1 GLU 302 HB3 -0.60 -0.02 0.06 -0.04 1.99 1.39 2oqxA1 GLU 302 HG2 -0.24 -0.03 -0.04 -0.04 2.34 1.99 2oqxA1 GLU 302 HG3 -0.25 -0.01 -0.02 -0.04 2.34 2.02 2oqxA1 GLY 303 H -0.23 0.58 -0.33 -0.55 8.43 7.90 2oqxA1 GLY 303 HA2 -0.03 0.02 0.27 -0.51 4.01 3.77 2oqxA1 GLY 303 HA3 0.05 0.12 0.80 -0.51 4.01 4.47 2oqxA1 PHE 304 H -0.47 0.19 -0.01 -0.55 8.34 7.50 2oqxA1 PHE 304 HA -0.03 0.06 0.44 -0.75 4.62 4.33 2oqxA1 PHE 304 HB2 -0.03 0.00 0.06 -0.04 3.15 3.15 2oqxA1 PHE 304 HB3 -0.02 0.13 -0.08 -0.04 3.06 3.05 2oqxA1 PHE 304 HD2 -0.03 0.16 -0.40 -0.04 7.28 6.97 2oqxA1 PHE 304 HE2 -0.02 0.02 -0.09 -0.04 7.38 7.25 2oqxA1 PHE 304 HZ -0.02 -0.04 -0.06 -0.04 7.32 7.16 2oqxA1 PRO 305 HA -0.24 0.26 0.42 -0.51 4.44 4.37 2oqxA1 PRO 305 HB2 0.05 -0.04 0.07 -0.04 2.28 2.31 2oqxA1 PRO 305 HB3 -0.14 0.02 0.02 -0.04 2.02 1.88 2oqxA1 PRO 305 HG2 0.08 -0.00 0.05 -0.04 2.03 2.12 2oqxA1 PRO 305 HG3 0.01 0.06 -0.01 -0.04 2.03 2.05 2oqxA1 PRO 305 HD2 0.16 0.08 0.18 -0.04 3.68 4.06 2oqxA1 PRO 305 HD3 0.09 0.12 0.16 -0.04 3.65 3.99 2oqxA1 THR 306 H -0.45 0.68 0.42 -0.55 8.28 8.38 2oqxA1 THR 306 HA -0.16 0.04 0.77 -0.75 4.39 4.29 2oqxA1 THR 306 HB -0.07 -0.04 0.07 -0.04 4.32 4.24 2oqxA1 THR 306 HG23 -0.23 0.03 -0.16 -0.04 1.22 0.82 2oqxA1 TYR 307 H 0.07 0.12 0.18 -0.55 8.29 8.10 2oqxA1 TYR 307 HA 0.10 0.32 1.13 -0.75 4.56 5.36 2oqxA1 TYR 307 HB2 0.02 -0.03 0.03 -0.04 3.06 3.04 2oqxA1 TYR 307 HB3 0.18 -0.04 0.15 -0.04 2.98 3.23 2oqxA1 TYR 307 HD2 0.10 0.02 -0.01 -0.04 7.15 7.22 2oqxA1 TYR 307 HE2 0.03 0.03 -0.07 -0.04 6.85 6.79 2oqxA1 GLY 308 H 0.30 0.23 0.22 -0.55 8.43 8.65 2oqxA1 GLY 308 HA2 0.10 -0.01 0.34 -0.51 4.01 3.92 2oqxA1 GLY 308 HA3 0.03 0.16 0.72 -0.51 4.01 4.42 2oqxA1 GLY 309 H -0.07 0.28 0.18 -0.55 8.43 8.27 2oqxA1 GLY 309 HA2 0.40 0.02 0.28 -0.51 4.01 4.20 2oqxA1 GLY 309 HA3 0.10 0.16 0.43 -0.51 4.01 4.20 2oqxA1 LEU 310 H 0.13 0.13 0.01 -0.55 8.37 8.10 2oqxA1 LEU 310 HA 0.03 0.02 0.40 -0.75 4.35 4.04 2oqxA1 LEU 310 HB2 0.06 0.01 -0.01 -0.04 1.64 1.66 2oqxA1 LEU 310 HB3 0.05 -0.01 -0.03 -0.04 1.64 1.61 2oqxA1 LEU 310 HG 0.13 -0.03 -0.16 -0.04 1.64 1.54 2oqxA1 LEU 310 HD13 0.06 0.02 -0.01 -0.04 0.93 0.96 2oqxA1 LEU 310 HD23 0.08 -0.00 -0.06 -0.04 0.89 0.87 2oqxA1 GLU 311 H 0.01 0.08 0.17 -0.55 8.60 8.31 2oqxA1 GLU 311 HA 0.01 0.20 0.48 -0.75 4.29 4.23 2oqxA1 GLU 311 HB2 0.00 -0.03 0.13 -0.04 2.09 2.15 2oqxA1 GLU 311 HB3 0.00 0.14 0.14 -0.04 1.99 2.23 2oqxA1 GLU 311 HG2 0.01 0.01 0.11 -0.04 2.34 2.43 2oqxA1 GLU 311 HG3 0.01 -0.33 -0.10 -0.04 2.34 1.88 2oqxA1 GLY 312 H 0.01 0.20 0.05 -0.55 8.43 8.14 2oqxA1 GLY 312 HA2 0.02 0.13 0.31 -0.51 4.01 3.95 2oqxA1 GLY 312 HA3 0.01 -0.05 0.16 -0.51 4.01 3.62 2oqxA1 GLY 313 H 0.01 0.16 -0.13 -0.55 8.43 7.91 2oqxA1 GLY 313 HA2 0.00 0.13 0.33 -0.51 4.01 3.97 2oqxA1 GLY 313 HA3 0.00 0.27 0.37 -0.51 4.01 4.15 2oqxA1 ALA 314 H 0.01 0.16 -0.44 -0.55 8.40 7.59 2oqxA1 ALA 314 HA 0.01 0.10 0.43 -0.75 4.34 4.12 2oqxA1 ALA 314 HB3 0.02 0.05 0.04 -0.04 1.41 1.48 2oqxA1 MET 315 H 0.03 0.40 -0.21 -0.55 8.47 8.14 2oqxA1 MET 315 HA 0.05 0.06 0.52 -0.75 4.52 4.39 2oqxA1 MET 315 HB2 0.05 0.03 -0.01 -0.04 2.15 2.18 2oqxA1 MET 315 HB3 0.07 0.07 -0.08 -0.04 2.03 2.06 2oqxA1 MET 315 HG2 0.08 -0.02 -0.03 -0.04 2.63 2.61 2oqxA1 MET 315 HG3 0.06 0.08 -0.15 -0.04 2.56 2.50 2oqxA1 MET 315 HE3 0.03 0.04 -0.16 -0.04 2.10 1.98 2oqxA1 GLU 316 H 0.02 0.47 -0.14 -0.55 8.60 8.40 2oqxA1 GLU 316 HA 0.02 0.03 0.39 -0.75 4.29 3.97 2oqxA1 GLU 316 HB2 0.01 0.19 0.00 -0.04 2.09 2.25 2oqxA1 GLU 316 HB3 0.01 -0.03 -0.01 -0.04 1.99 1.92 2oqxA1 GLU 316 HG2 0.01 -0.00 -0.02 -0.04 2.34 2.29 2oqxA1 GLU 316 HG3 0.00 0.03 -0.33 -0.04 2.34 2.00 2oqxA1 ARG 317 H 0.01 0.51 -0.29 -0.55 8.46 8.14 2oqxA1 ARG 317 HA 0.00 0.04 0.45 -0.75 4.34 4.07 2oqxA1 ARG 317 HB2 -0.00 0.06 0.08 -0.04 1.90 2.00 2oqxA1 ARG 317 HB3 0.01 0.06 0.15 -0.04 1.80 1.98 2oqxA1 ARG 317 HG2 -0.00 -0.02 -0.23 -0.04 1.67 1.38 2oqxA1 ARG 317 HG3 -0.02 -0.07 0.02 -0.04 1.67 1.56 2oqxA1 ARG 317 HD2 -0.02 0.01 -0.07 -0.04 3.22 3.10 2oqxA1 ARG 317 HD3 -0.02 0.03 -0.05 -0.04 3.22 3.14 2oqxA1 LEU 318 H 0.03 0.50 -0.17 -0.55 8.37 8.18 2oqxA1 LEU 318 HA 0.03 0.07 0.48 -0.75 4.35 4.18 2oqxA1 LEU 318 HB2 0.03 0.07 0.13 -0.04 1.64 1.83 2oqxA1 LEU 318 HB3 0.04 0.08 0.14 -0.04 1.64 1.86 2oqxA1 LEU 318 HG 0.03 -0.01 -0.18 -0.04 1.64 1.44 2oqxA1 LEU 318 HD13 0.04 -0.02 0.01 -0.04 0.93 0.92 2oqxA1 LEU 318 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.79 2oqxA1 ALA 319 H 0.04 0.53 -0.28 -0.55 8.40 8.14 2oqxA1 ALA 319 HA 0.04 0.00 0.36 -0.75 4.34 3.99 2oqxA1 ALA 319 HB3 0.05 0.06 -0.03 -0.04 1.41 1.44 2oqxA1 VAL 320 H 0.05 0.33 -0.48 -0.55 8.24 7.59 2oqxA1 VAL 320 HA 0.15 0.09 0.65 -0.75 4.13 4.26 2oqxA1 VAL 320 HB 0.02 0.15 0.11 -0.04 2.12 2.35 2oqxA1 VAL 320 HG13 0.00 -0.06 -0.21 -0.04 0.97 0.67 2oqxA1 VAL 320 HG23 0.01 0.06 -0.05 -0.04 0.95 0.93 2oqxA1 GLY 321 H 0.04 0.65 0.10 -0.55 8.43 8.67 2oqxA1 GLY 321 HA2 0.01 -0.11 0.39 -0.51 4.01 3.79 2oqxA1 GLY 321 HA3 0.03 0.26 0.40 -0.51 4.01 4.18 2oqxA1 LEU 322 H 0.05 0.60 -0.25 -0.55 8.37 8.23 2oqxA1 LEU 322 HA 0.17 -0.01 0.36 -0.75 4.35 4.11 2oqxA1 LEU 322 HB2 -0.15 0.11 -0.03 -0.04 1.64 1.52 2oqxA1 LEU 322 HB3 -0.22 -0.04 -0.09 -0.04 1.64 1.25 2oqxA1 LEU 322 HG 0.02 0.21 0.01 -0.04 1.64 1.84 2oqxA1 LEU 322 HD13 -0.02 -0.01 -0.13 -0.04 0.93 0.73 2oqxA1 LEU 322 HD23 0.03 -0.03 -0.07 -0.04 0.89 0.78 2oqxA1 TYR 323 H 0.15 0.34 -0.40 -0.55 8.29 7.83 2oqxA1 TYR 323 HA 0.02 0.09 0.60 -0.75 4.56 4.52 2oqxA1 TYR 323 HB2 -0.01 0.15 0.19 -0.04 3.06 3.35 2oqxA1 TYR 323 HB3 -0.01 -0.08 -0.02 -0.04 2.98 2.84 2oqxA1 TYR 323 HD2 -0.02 0.08 0.08 -0.04 7.15 7.25 2oqxA1 TYR 323 HE2 -0.05 0.01 -0.01 -0.04 6.85 6.76 2oqxA1 ASP 324 H 0.12 0.54 0.10 -0.55 8.40 8.60 2oqxA1 ASP 324 HA 0.05 -0.02 0.41 -0.75 4.63 4.31 2oqxA1 ASP 324 HB2 -0.04 0.10 0.09 -0.04 2.71 2.83 2oqxA1 ASP 324 HB3 -0.13 -0.02 0.02 -0.04 2.70 2.54 2oqxA1 GLY 325 H 0.08 0.62 -0.35 -0.55 8.43 8.23 2oqxA1 GLY 325 HA2 0.11 0.02 0.41 -0.51 4.01 4.03 2oqxA1 GLY 325 HA3 0.10 0.18 0.29 -0.51 4.01 4.07 2oqxA1 MET 326 H 0.11 0.47 -0.55 -0.55 8.47 7.95 2oqxA1 MET 326 HA 0.03 0.08 0.66 -0.75 4.52 4.53 2oqxA1 MET 326 HB2 0.10 0.20 0.09 -0.04 2.15 2.50 2oqxA1 MET 326 HB3 0.08 -0.20 0.07 -0.04 2.03 1.93 2oqxA1 MET 326 HG2 0.02 -0.10 -0.08 -0.04 2.63 2.43 2oqxA1 MET 326 HG3 0.16 0.26 -0.01 -0.04 2.56 2.92 2oqxA1 MET 326 HE3 -0.10 0.04 -0.01 -0.04 2.10 1.99 2oqxA1 ASN 327 H 0.18 0.48 -0.30 -0.55 8.53 8.34 2oqxA1 ASN 327 HA 0.12 -0.03 0.45 -0.75 4.76 4.55 2oqxA1 ASN 327 HB2 0.12 0.12 0.22 -0.04 2.88 3.30 2oqxA1 ASN 327 HB3 0.30 0.00 0.18 -0.04 2.79 3.23 2oqxA1 ASN 327 HD21 0.08 0.02 0.08 -0.04 7.03 7.16 2oqxA1 ASN 327 HD22 0.07 0.06 0.09 -0.04 7.74 7.91 2oqxA1 LEU 328 H 0.10 0.12 0.29 -0.55 8.37 8.33 2oqxA1 LEU 328 HA 0.08 0.13 0.45 -0.75 4.35 4.25 2oqxA1 LEU 328 HB2 0.10 -0.01 0.23 -0.04 1.64 1.91 2oqxA1 LEU 328 HB3 0.08 -0.05 0.21 -0.04 1.64 1.84 2oqxA1 LEU 328 HG 0.10 0.00 -0.21 -0.04 1.64 1.49 2oqxA1 LEU 328 HD13 0.20 0.00 0.08 -0.04 0.93 1.17 2oqxA1 LEU 328 HD23 0.09 0.01 0.03 -0.04 0.89 0.98 2oqxA1 ASP 329 H 0.09 0.09 -0.00 -0.55 8.40 8.03 2oqxA1 ASP 329 HA 0.04 0.12 0.45 -0.75 4.63 4.49 2oqxA1 ASP 329 HB2 0.11 0.01 0.10 -0.04 2.71 2.88 2oqxA1 ASP 329 HB3 0.06 0.08 0.08 -0.04 2.70 2.88 2oqxA1 TRP 330 H 0.27 0.04 -0.30 -0.55 7.97 7.43 2oqxA1 TRP 330 HA 0.10 0.06 0.42 -0.75 4.62 4.44 2oqxA1 TRP 330 HB2 0.05 -0.00 0.08 -0.04 3.23 3.32 2oqxA1 TRP 330 HB3 0.01 0.08 0.11 -0.04 3.23 3.38 2oqxA1 TRP 330 HD1 -0.03 0.13 -0.04 -0.04 7.22 7.24 2oqxA1 TRP 330 HE1 -0.04 0.05 0.02 -0.04 10.20 10.19 2oqxA1 TRP 330 HE3 0.25 0.01 0.04 -0.04 7.59 7.84 2oqxA1 TRP 330 HZ2 0.01 0.03 -0.00 -0.04 7.44 7.44 2oqxA1 TRP 330 HZ3 0.42 -0.01 0.03 -0.04 7.13 7.53 2oqxA1 TRP 330 HH2 0.09 -0.24 0.09 -0.04 7.19 7.09 2oqxA1 LEU 331 H -0.17 0.57 -0.11 -0.55 8.37 8.11 2oqxA1 LEU 331 HA -0.98 -0.01 0.40 -0.75 4.35 3.00 2oqxA1 LEU 331 HB2 -0.33 0.08 0.13 -0.04 1.64 1.48 2oqxA1 LEU 331 HB3 -0.62 -0.07 -0.00 -0.04 1.64 0.90 2oqxA1 LEU 331 HG -0.08 0.13 -0.04 -0.04 1.64 1.62 2oqxA1 LEU 331 HD13 -0.01 0.00 -0.10 -0.04 0.93 0.79 2oqxA1 LEU 331 HD23 -0.26 -0.02 -0.10 -0.04 0.89 0.48 2oqxA1 ALA 332 H -0.44 0.55 -0.10 -0.55 8.40 7.86 2oqxA1 ALA 332 HA -0.95 0.01 0.41 -0.75 4.34 3.05 2oqxA1 ALA 332 HB3 -0.07 0.03 0.11 -0.04 1.41 1.44 2oqxA1 TYR 333 H -0.14 0.49 -0.22 -0.55 8.29 7.87 2oqxA1 TYR 333 HA -0.21 0.00 0.46 -0.75 4.56 4.06 2oqxA1 TYR 333 HB2 -0.07 0.06 0.09 -0.04 3.06 3.09 2oqxA1 TYR 333 HB3 -0.08 0.10 0.23 -0.04 2.98 3.19 2oqxA1 TYR 333 HD2 0.02 0.06 -0.23 -0.04 7.15 6.96 2oqxA1 TYR 333 HE2 0.31 0.01 -0.06 -0.04 6.85 7.07 2oqxA1 ARG 334 H -0.71 0.76 0.07 -0.55 8.46 8.03 2oqxA1 ARG 334 HA -0.52 -0.03 0.42 -0.75 4.34 3.47 2oqxA1 ARG 334 HB2 -2.10 0.06 0.15 -0.04 1.90 -0.04 2oqxA1 ARG 334 HB3 -0.87 0.03 0.18 -0.04 1.80 1.09 2oqxA1 ARG 334 HG2 -0.19 -0.07 0.08 -0.04 1.67 1.45 2oqxA1 ARG 334 HG3 -0.29 -0.03 0.03 -0.04 1.67 1.34 2oqxA1 ARG 334 HD2 -0.26 -0.01 -0.19 -0.04 3.22 2.72 2oqxA1 ARG 334 HD3 -0.18 -0.03 -0.24 -0.04 3.22 2.73 2oqxA1 ILE 335 H -0.55 0.63 -0.04 -0.55 8.25 7.73 2oqxA1 ILE 335 HA -0.17 0.02 0.44 -0.75 4.18 3.71 2oqxA1 ILE 335 HB -0.48 0.16 0.15 -0.04 1.89 1.68 2oqxA1 ILE 335 HG12 -0.66 -0.04 0.03 -0.04 1.49 0.78 2oqxA1 ILE 335 HG13 -0.16 -0.03 0.06 -0.04 1.21 1.04 2oqxA1 ILE 335 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.76 2oqxA1 ILE 335 HD13 -0.49 0.01 0.08 -0.04 0.88 0.44 2oqxA1 ALA 336 H -0.32 0.54 -0.16 -0.55 8.40 7.91 2oqxA1 ALA 336 HA -0.10 0.01 0.44 -0.75 4.34 3.94 2oqxA1 ALA 336 HB3 -0.21 0.06 0.20 -0.04 1.41 1.42 2oqxA1 GLN 337 H -0.51 0.57 -0.16 -0.55 8.47 7.82 2oqxA1 GLN 337 HA -0.50 -0.02 0.44 -0.75 4.36 3.52 2oqxA1 GLN 337 HB2 -0.84 0.01 0.11 -0.04 2.15 1.38 2oqxA1 GLN 337 HB3 -0.37 0.18 0.17 -0.04 2.02 1.96 2oqxA1 GLN 337 HG2 0.01 0.01 -0.30 -0.04 2.40 2.08 2oqxA1 GLN 337 HG3 0.11 -0.10 -0.05 -0.04 2.39 2.31 2oqxA1 GLN 337 HE21 0.33 0.46 -0.05 -0.04 6.97 7.67 2oqxA1 GLN 337 HE22 0.53 -0.15 -0.26 -0.04 7.69 7.76 2oqxA1 VAL 338 H -0.15 0.47 -0.11 -0.55 8.24 7.90 2oqxA1 VAL 338 HA 0.00 -0.00 0.38 -0.75 4.13 3.76 2oqxA1 VAL 338 HB -0.02 0.10 0.16 -0.04 2.12 2.32 2oqxA1 VAL 338 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.80 2oqxA1 VAL 338 HG23 -0.02 0.06 0.06 -0.04 0.95 1.00 2oqxA1 GLN 339 H -0.03 0.56 -0.15 -0.55 8.47 8.30 2oqxA1 GLN 339 HA 0.00 -0.00 0.38 -0.75 4.36 3.98 2oqxA1 GLN 339 HB2 0.00 0.14 0.09 -0.04 2.15 2.34 2oqxA1 GLN 339 HB3 0.01 -0.06 0.03 -0.04 2.02 1.96 2oqxA1 GLN 339 HG2 0.04 -0.06 -0.02 -0.04 2.40 2.31 2oqxA1 GLN 339 HG3 0.02 0.36 0.11 -0.04 2.39 2.84 2oqxA1 GLN 339 HE21 0.17 -0.03 -0.04 -0.04 6.97 7.03 2oqxA1 GLN 339 HE22 0.14 -0.02 -0.04 -0.04 7.69 7.73 2oqxA1 TYR 340 H 0.08 0.48 -0.36 -0.55 8.29 7.94 2oqxA1 TYR 340 HA -0.01 0.04 0.38 -0.75 4.56 4.21 2oqxA1 TYR 340 HB2 -0.05 0.13 0.01 -0.04 3.06 3.10 2oqxA1 TYR 340 HB3 -0.00 0.15 0.17 -0.04 2.98 3.26 2oqxA1 TYR 340 HD2 0.09 0.08 -0.17 -0.04 7.15 7.11 2oqxA1 TYR 340 HE2 0.07 -0.02 -0.05 -0.04 6.85 6.80 2oqxA1 LEU 341 H 0.13 0.51 -0.18 -0.55 8.37 8.28 2oqxA1 LEU 341 HA 0.03 0.00 0.39 -0.75 4.35 4.02 2oqxA1 LEU 341 HB2 0.12 -0.02 0.08 -0.04 1.64 1.77 2oqxA1 LEU 341 HB3 0.03 0.17 0.13 -0.04 1.64 1.93 2oqxA1 LEU 341 HG -0.04 -0.01 -0.30 -0.04 1.64 1.25 2oqxA1 LEU 341 HD13 0.05 -0.03 0.00 -0.04 0.93 0.91 2oqxA1 LEU 341 HD23 0.03 -0.00 -0.10 -0.04 0.89 0.77 2oqxA1 VAL 342 H -0.02 0.52 -0.11 -0.55 8.24 8.08 2oqxA1 VAL 342 HA -0.08 -0.00 0.35 -0.75 4.13 3.64 2oqxA1 VAL 342 HB -0.04 0.09 0.09 -0.04 2.12 2.22 2oqxA1 VAL 342 HG13 -0.05 -0.01 -0.16 -0.04 0.97 0.71 2oqxA1 VAL 342 HG23 -0.03 0.05 -0.03 -0.04 0.95 0.90 2oqxA1 ASP 343 H -0.07 0.66 -0.15 -0.55 8.40 8.30 2oqxA1 ASP 343 HA -0.07 -0.01 0.39 -0.75 4.63 4.18 2oqxA1 ASP 343 HB2 -0.13 0.11 0.12 -0.04 2.71 2.77 2oqxA1 ASP 343 HB3 -0.09 -0.06 -0.00 -0.04 2.70 2.51 2oqxA1 GLY 344 H -0.21 0.55 -0.26 -0.55 8.43 7.96 2oqxA1 GLY 344 HA2 -0.17 -0.01 0.41 -0.51 4.01 3.74 2oqxA1 GLY 344 HA3 -0.21 0.05 0.30 -0.51 4.01 3.63 2oqxA1 LEU 345 H -0.12 0.52 -0.18 -0.55 8.37 8.04 2oqxA1 LEU 345 HA -0.11 0.01 0.47 -0.75 4.35 3.96 2oqxA1 LEU 345 HB2 -0.16 0.12 0.13 -0.04 1.64 1.69 2oqxA1 LEU 345 HB3 -0.24 -0.07 -0.05 -0.04 1.64 1.24 2oqxA1 LEU 345 HG -0.16 0.18 0.01 -0.04 1.64 1.64 2oqxA1 LEU 345 HD13 -0.35 -0.03 -0.13 -0.04 0.93 0.38 2oqxA1 LEU 345 HD23 -0.38 -0.02 -0.06 -0.04 0.89 0.39 2oqxA1 GLU 346 H -0.09 0.60 -0.05 -0.55 8.60 8.52 2oqxA1 GLU 346 HA -0.05 0.20 0.41 -0.75 4.29 4.09 2oqxA1 GLU 346 HB2 -0.05 -0.02 0.09 -0.04 2.09 2.07 2oqxA1 GLU 346 HB3 -0.06 0.10 0.16 -0.04 1.99 2.14 2oqxA1 GLU 346 HG2 -0.04 0.01 -0.27 -0.04 2.34 2.01 2oqxA1 GLU 346 HG3 -0.03 -0.02 0.02 -0.04 2.34 2.26 2oqxA1 GLU 347 H -0.07 0.44 -0.36 -0.55 8.60 8.07 2oqxA1 GLU 347 HA -0.03 -0.00 0.40 -0.75 4.29 3.90 2oqxA1 GLU 347 HB2 -0.06 0.03 0.12 -0.04 2.09 2.14 2oqxA1 GLU 347 HB3 -0.06 0.17 0.12 -0.04 1.99 2.19 2oqxA1 GLU 347 HG2 -0.03 0.01 -0.15 -0.04 2.34 2.13 2oqxA1 GLU 347 HG3 -0.03 -0.06 0.06 -0.04 2.34 2.28 2oqxA1 ILE 348 H -0.04 0.36 -0.25 -0.55 8.25 7.77 2oqxA1 ILE 348 HA -0.01 0.12 0.72 -0.75 4.18 4.26 2oqxA1 ILE 348 HB 0.01 -0.04 0.17 -0.04 1.89 1.99 2oqxA1 ILE 348 HG12 -0.03 0.15 0.19 -0.04 1.49 1.77 2oqxA1 ILE 348 HG13 -0.00 -0.07 -0.19 -0.04 1.21 0.91 2oqxA1 ILE 348 HG23 -0.01 0.03 0.00 -0.04 0.93 0.91 2oqxA1 ILE 348 HD13 0.06 -0.03 -0.06 -0.04 0.88 0.82 2oqxA1 GLY 349 H -0.02 0.41 -0.50 -0.55 8.43 7.77 2oqxA1 GLY 349 HA2 -0.01 0.00 0.24 -0.51 4.01 3.73 2oqxA1 GLY 349 HA3 0.00 0.10 0.61 -0.51 4.01 4.21 2oqxA1 VAL 350 H -0.03 0.38 -0.13 -0.55 8.24 7.90 2oqxA1 VAL 350 HA 0.00 0.06 0.53 -0.75 4.13 3.97 2oqxA1 VAL 350 HB -0.14 0.01 -0.05 -0.04 2.12 1.90 2oqxA1 VAL 350 HG13 -0.21 -0.03 -0.17 -0.04 0.97 0.52 2oqxA1 VAL 350 HG23 0.00 0.01 -0.10 -0.04 0.95 0.82 2oqxA1 VAL 351 H 0.00 0.17 0.09 -0.55 8.24 7.94 2oqxA1 VAL 351 HA -0.02 0.29 0.73 -0.75 4.13 4.37 2oqxA1 VAL 351 HB 0.01 -0.05 0.10 -0.04 2.12 2.14 2oqxA1 VAL 351 HG13 0.00 0.01 0.01 -0.04 0.97 0.95 2oqxA1 VAL 351 HG23 0.00 0.06 -0.13 -0.04 0.95 0.84 2oqxA1 GLN 353 HA 0.02 -0.06 0.23 -0.75 4.36 3.80 2oqxA1 GLN 353 HB2 0.03 -0.06 0.04 -0.04 2.15 2.12 2oqxA1 GLN 353 HB3 0.04 -0.02 0.06 -0.04 2.02 2.06 2oqxA1 GLN 353 HG2 -0.00 -0.00 -0.23 -0.04 2.40 2.13 2oqxA1 GLN 353 HG3 0.00 0.01 0.02 -0.04 2.39 2.38 2oqxA1 GLN 353 HE21 -0.08 -0.02 -0.06 -0.04 6.97 6.77 2oqxA1 GLN 353 HE22 -0.07 -0.02 -0.09 -0.04 7.69 7.47 2oqxA1 GLN 354 H 0.12 0.42 0.22 -0.55 8.47 8.68 2oqxA1 GLN 354 HA 0.00 0.13 0.58 -0.75 4.36 4.31 2oqxA1 GLN 354 HB2 -0.01 -0.08 -0.10 -0.04 2.15 1.92 2oqxA1 GLN 354 HB3 -0.04 -0.06 -0.22 -0.04 2.02 1.66 2oqxA1 GLN 354 HG2 -0.00 0.00 -0.47 -0.04 2.40 1.89 2oqxA1 GLN 354 HG3 -0.01 -0.17 -0.05 -0.04 2.39 2.12 2oqxA1 GLN 354 HE21 0.03 0.13 0.16 -0.04 6.97 7.26 2oqxA1 GLN 354 HE22 0.05 -0.09 0.07 -0.04 7.69 7.68 2oqxA1 ALA 355 H -0.02 0.34 0.06 -0.55 8.40 8.24 2oqxA1 ALA 355 HA 0.06 0.16 0.84 -0.75 4.34 4.65 2oqxA1 ALA 355 HB3 -0.01 0.01 -0.02 -0.04 1.41 1.35 2oqxA1 GLY 356 H 0.01 0.59 0.28 -0.55 8.43 8.76 2oqxA1 GLY 356 HA2 -0.08 0.11 0.70 -0.51 4.01 4.24 2oqxA1 GLY 356 HA3 -0.11 0.08 0.10 -0.51 4.01 3.57 2oqxA1 GLY 357 H -0.06 0.48 0.19 -0.55 8.43 8.50 2oqxA1 GLY 357 HA2 0.13 0.08 0.45 -0.51 4.01 4.16 2oqxA1 GLY 357 HA3 0.22 -0.09 0.31 -0.51 4.01 3.94 2oqxA1 HIS 358 H 0.12 0.50 0.21 -0.55 8.41 8.69 2oqxA1 HIS 358 HA 0.10 0.01 0.55 -0.75 4.63 4.53 2oqxA1 HIS 358 HB2 0.12 0.07 -0.19 -0.04 3.26 3.22 2oqxA1 HIS 358 HB3 0.15 -0.08 -0.11 -0.04 3.20 3.12 2oqxA1 HIS 358 HD2 0.11 -0.09 -0.28 -0.04 6.97 6.67 2oqxA1 HIS 358 HE1 0.21 0.03 -0.56 -0.04 7.75 7.39 2oqxA1 ALA 359 H 0.10 0.41 0.09 -0.55 8.40 8.45 2oqxA1 ALA 359 HA -0.04 0.21 0.51 -0.75 4.34 4.27 2oqxA1 ALA 359 HB3 -0.24 -0.01 -0.14 -0.04 1.41 0.97 2oqxA1 ALA 360 H -0.24 0.53 0.34 -0.55 8.40 8.48 2oqxA1 ALA 360 HA -0.04 0.14 1.01 -0.75 4.34 4.69 2oqxA1 ALA 360 HB3 -0.09 0.01 0.04 -0.04 1.41 1.34 2oqxA1 PHE 361 H 0.17 0.74 0.23 -0.55 8.34 8.93 2oqxA1 PHE 361 HA 0.03 0.19 0.88 -0.75 4.62 4.97 2oqxA1 PHE 361 HB2 0.01 0.03 0.21 -0.04 3.15 3.36 2oqxA1 PHE 361 HB3 0.03 -0.04 -0.01 -0.04 3.06 3.00 2oqxA1 PHE 361 HD2 0.02 0.08 -0.21 -0.04 7.28 7.13 2oqxA1 PHE 361 HE2 0.04 -0.04 -0.15 -0.04 7.38 7.18 2oqxA1 PHE 361 HZ 0.08 -0.02 -0.14 -0.04 7.32 7.19 2oqxA1 VAL 362 H 0.04 0.54 0.16 -0.55 8.24 8.43 2oqxA1 VAL 362 HA 0.02 0.17 0.34 -0.75 4.13 3.90 2oqxA1 VAL 362 HB 0.12 -0.05 0.10 -0.04 2.12 2.26 2oqxA1 VAL 362 HG13 0.12 -0.01 -0.23 -0.04 0.97 0.81 2oqxA1 VAL 362 HG23 -0.20 0.01 -0.10 -0.04 0.95 0.63 2oqxA1 ASP 363 H 0.05 0.80 0.42 -0.55 8.40 9.12 2oqxA1 ASP 363 HA 0.07 0.10 0.79 -0.75 4.63 4.84 2oqxA1 ASP 363 HB2 0.04 0.18 -0.05 -0.04 2.71 2.84 2oqxA1 ASP 363 HB3 0.04 -0.01 0.24 -0.04 2.70 2.93 2oqxA1 ALA 364 H 0.08 0.49 0.30 -0.55 8.40 8.73 2oqxA1 ALA 364 HA 0.09 0.10 0.37 -0.75 4.34 4.14 2oqxA1 ALA 364 HB3 0.07 0.04 -0.18 -0.04 1.41 1.30 2oqxA1 GLY 365 H 0.05 0.18 -0.08 -0.55 8.43 8.03 2oqxA1 GLY 365 HA2 0.01 0.18 0.34 -0.51 4.01 4.03 2oqxA1 GLY 365 HA3 0.02 -0.03 0.27 -0.51 4.01 3.77 2oqxA1 LYS 366 H 0.04 0.05 -0.26 -0.55 8.42 7.69 2oqxA1 LYS 366 HA 0.03 0.08 0.40 -0.75 4.32 4.08 2oqxA1 LYS 366 HB2 0.02 -0.08 0.07 -0.04 1.87 1.85 2oqxA1 LYS 366 HB3 0.03 0.11 0.10 -0.04 1.79 1.99 2oqxA1 LYS 366 HG2 0.03 0.08 -0.12 -0.04 1.46 1.40 2oqxA1 LYS 366 HG3 0.02 -0.02 0.06 -0.04 1.46 1.48 2oqxA1 LYS 366 HD2 0.02 -0.03 0.01 -0.04 1.69 1.65 2oqxA1 LYS 366 HD3 0.01 0.03 -0.00 -0.04 1.68 1.68 2oqxA1 LYS 366 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.95 2oqxA1 LYS 366 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 2oqxA1 LEU 367 H 0.05 0.21 -0.26 -0.55 8.37 7.83 2oqxA1 LEU 367 HA 0.06 0.09 0.49 -0.75 4.35 4.24 2oqxA1 LEU 367 HB2 0.09 -0.02 0.08 -0.04 1.64 1.75 2oqxA1 LEU 367 HB3 0.09 -0.02 0.08 -0.04 1.64 1.74 2oqxA1 LEU 367 HG 0.09 0.03 -0.17 -0.04 1.64 1.55 2oqxA1 LEU 367 HD13 0.09 -0.00 0.04 -0.04 0.93 1.02 2oqxA1 LEU 367 HD23 0.19 -0.03 -0.08 -0.04 0.89 0.92 2oqxA1 LEU 368 H 0.04 0.52 -0.32 -0.55 8.37 8.07 2oqxA1 LEU 368 HA 0.15 0.14 0.76 -0.75 4.35 4.66 2oqxA1 LEU 368 HB2 -0.04 -0.03 0.17 -0.04 1.64 1.70 2oqxA1 LEU 368 HB3 -0.10 -0.01 0.08 -0.04 1.64 1.57 2oqxA1 LEU 368 HG 0.06 -0.09 -0.22 -0.04 1.64 1.34 2oqxA1 LEU 368 HD13 0.02 0.01 -0.05 -0.04 0.93 0.86 2oqxA1 LEU 368 HD23 0.12 0.11 -0.12 -0.04 0.89 0.95 2oqxA1 PRO 369 HA 0.01 0.14 0.47 -0.51 4.44 4.54 2oqxA1 PRO 369 HB2 0.05 -0.06 0.01 -0.04 2.28 2.23 2oqxA1 PRO 369 HB3 0.04 0.05 0.11 -0.04 2.02 2.18 2oqxA1 PRO 369 HG2 0.12 -0.06 -0.01 -0.04 2.03 2.04 2oqxA1 PRO 369 HG3 0.06 0.04 0.02 -0.04 2.03 2.11 2oqxA1 PRO 369 HD2 0.15 0.13 -0.06 -0.04 3.68 3.86 2oqxA1 PRO 369 HD3 0.07 0.39 -0.43 -0.04 3.65 3.64 2oqxA1 HIS 370 H 0.30 0.13 -0.35 -0.55 8.41 7.94 2oqxA1 HIS 370 HA -0.00 0.07 0.49 -0.75 4.63 4.43 2oqxA1 HIS 370 HB2 -0.01 -0.03 0.09 -0.04 3.26 3.27 2oqxA1 HIS 370 HB3 -0.00 -0.04 0.05 -0.04 3.20 3.17 2oqxA1 HIS 370 HD2 -0.01 -0.11 -0.09 -0.04 6.97 6.71 2oqxA1 HIS 370 HE1 0.00 0.07 -0.09 -0.04 7.75 7.69 2oqxA1 ILE 371 H -0.37 0.39 -0.33 -0.55 8.25 7.39 2oqxA1 ILE 371 HA -0.18 0.15 0.76 -0.75 4.18 4.15 2oqxA1 ILE 371 HB -0.21 0.04 0.06 -0.04 1.89 1.74 2oqxA1 ILE 371 HG12 -0.37 -0.02 -0.17 -0.04 1.49 0.89 2oqxA1 ILE 371 HG13 -1.13 -0.04 -0.12 -0.04 1.21 -0.12 2oqxA1 ILE 371 HG23 -0.12 -0.00 -0.25 -0.04 0.93 0.51 2oqxA1 ILE 371 HD13 -0.14 0.04 -0.26 -0.04 0.88 0.48 2oqxA1 PRO 372 HA -0.05 0.09 0.44 -0.51 4.44 4.41 2oqxA1 PRO 372 HB2 -0.09 -0.09 0.03 -0.04 2.28 2.09 2oqxA1 PRO 372 HB3 -0.05 0.02 0.10 -0.04 2.02 2.04 2oqxA1 PRO 372 HG2 -0.05 0.03 0.09 -0.04 2.03 2.06 2oqxA1 PRO 372 HG3 -0.04 0.11 0.06 -0.04 2.03 2.13 2oqxA1 PRO 372 HD2 -0.09 0.01 0.22 -0.04 3.68 3.78 2oqxA1 PRO 372 HD3 -0.06 0.47 0.38 -0.04 3.65 4.39 2oqxA1 ALA 373 H -0.04 0.20 0.19 -0.55 8.40 8.22 2oqxA1 ALA 373 HA -0.01 0.04 0.41 -0.75 4.34 4.03 2oqxA1 ALA 373 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 2oqxA1 ASP 374 H -0.09 0.11 -0.18 -0.55 8.40 7.69 2oqxA1 ASP 374 HA -0.21 0.07 0.39 -0.75 4.63 4.12 2oqxA1 ASP 374 HB2 -0.13 0.05 0.10 -0.04 2.71 2.69 2oqxA1 ASP 374 HB3 -0.07 -0.01 0.08 -0.04 2.70 2.66 2oqxA1 GLN 375 H -0.25 0.50 -0.64 -0.55 8.47 7.53 2oqxA1 GLN 375 HA -0.52 0.38 0.88 -0.75 4.36 4.34 2oqxA1 GLN 375 HB2 -0.16 0.13 0.07 -0.04 2.15 2.15 2oqxA1 GLN 375 HB3 -0.15 -0.22 0.21 -0.04 2.02 1.82 2oqxA1 GLN 375 HG2 -0.15 0.19 0.00 -0.04 2.40 2.40 2oqxA1 GLN 375 HG3 -0.16 -0.08 -0.14 -0.04 2.39 1.96 2oqxA1 GLN 375 HE21 -0.04 0.02 0.02 -0.04 6.97 6.92 2oqxA1 GLN 375 HE22 -0.07 -0.03 -0.03 -0.04 7.69 7.53 2oqxA1 PHE 376 H -0.41 0.45 -0.29 -0.55 8.34 7.54 2oqxA1 PHE 376 HA -0.00 -0.03 0.42 -0.75 4.62 4.25 2oqxA1 PHE 376 HB2 -0.17 0.17 -0.01 -0.04 3.15 3.10 2oqxA1 PHE 376 HB3 -0.08 -0.23 0.11 -0.04 3.06 2.81 2oqxA1 PHE 376 HD2 -0.11 -0.07 -0.13 -0.04 7.28 6.93 2oqxA1 PHE 376 HE2 -0.26 -0.01 -0.20 -0.04 7.38 6.87 2oqxA1 PHE 376 HZ 0.39 0.00 -0.05 -0.04 7.32 7.62 2oqxA1 PRO 377 HA -0.02 0.18 0.37 -0.51 4.44 4.46 2oqxA1 PRO 377 HB2 -0.01 0.09 -0.21 -0.04 2.28 2.11 2oqxA1 PRO 377 HB3 -0.07 0.23 -0.01 -0.04 2.02 2.13 2oqxA1 PRO 377 HG2 0.04 -0.18 -0.02 -0.04 2.03 1.84 2oqxA1 PRO 377 HG3 -0.00 0.16 -0.05 -0.04 2.03 2.10 2oqxA1 PRO 377 HD2 0.08 -0.01 0.23 -0.04 3.68 3.94 2oqxA1 PRO 377 HD3 -0.03 0.40 -0.18 -0.04 3.65 3.80 2oqxA1 ALA 378 H 0.09 0.04 -0.28 -0.55 8.40 7.71 2oqxA1 ALA 378 HA 0.06 0.17 0.44 -0.75 4.34 4.26 2oqxA1 ALA 378 HB3 0.10 -0.00 -0.25 -0.04 1.41 1.22 2oqxA1 GLN 379 H 0.05 0.11 -0.23 -0.55 8.47 7.86 2oqxA1 GLN 379 HA -0.05 0.07 0.52 -0.75 4.36 4.14 2oqxA1 GLN 379 HB2 -0.27 -0.18 0.09 -0.04 2.15 1.75 2oqxA1 GLN 379 HB3 -0.13 0.20 0.12 -0.04 2.02 2.17 2oqxA1 GLN 379 HG2 -0.88 0.05 -0.01 -0.04 2.40 1.52 2oqxA1 GLN 379 HG3 -0.28 0.10 -0.08 -0.04 2.39 2.09 2oqxA1 GLN 379 HE21 0.00 -0.11 0.13 -0.04 6.97 6.95 2oqxA1 GLN 379 HE22 -0.26 0.49 0.25 -0.04 7.69 8.13 2oqxA1 ALA 380 H -0.00 0.45 -0.10 -0.55 8.40 8.21 2oqxA1 ALA 380 HA -0.03 0.07 0.38 -0.75 4.34 4.01 2oqxA1 ALA 380 HB3 -0.02 0.07 0.06 -0.04 1.41 1.47 2oqxA1 LEU 381 H 0.01 0.33 -0.40 -0.55 8.37 7.77 2oqxA1 LEU 381 HA -0.00 0.06 0.35 -0.75 4.35 4.00 2oqxA1 LEU 381 HB2 0.04 0.11 0.08 -0.04 1.64 1.83 2oqxA1 LEU 381 HB3 0.04 0.03 0.09 -0.04 1.64 1.76 2oqxA1 LEU 381 HG -0.00 -0.02 -0.30 -0.04 1.64 1.28 2oqxA1 LEU 381 HD13 -0.05 -0.00 -0.04 -0.04 0.93 0.81 2oqxA1 LEU 381 HD23 0.19 -0.02 -0.11 -0.04 0.89 0.92 2oqxA1 ALA 382 H 0.00 0.36 -0.39 -0.55 8.40 7.83 2oqxA1 ALA 382 HA -0.00 -0.01 0.36 -0.75 4.34 3.93 2oqxA1 ALA 382 HB3 -0.01 0.05 0.11 -0.04 1.41 1.51 2oqxA1 CYS 383 H -0.01 0.55 -0.22 -0.55 8.50 8.27 2oqxA1 CYS 383 HA 0.06 0.00 0.39 -0.75 4.58 4.28 2oqxA1 CYS 383 HB2 -0.00 0.16 0.13 -0.04 2.97 3.22 2oqxA1 CYS 383 HB3 0.03 -0.07 -0.03 -0.04 2.97 2.85 2oqxA1 GLU 384 H -0.00 0.57 -0.16 -0.55 8.60 8.46 2oqxA1 GLU 384 HA 0.01 -0.01 0.43 -0.75 4.29 3.96 2oqxA1 GLU 384 HB2 0.00 0.09 0.09 -0.04 2.09 2.24 2oqxA1 GLU 384 HB3 -0.03 0.08 0.08 -0.04 1.99 2.08 2oqxA1 GLU 384 HG2 0.02 0.05 -0.05 -0.04 2.34 2.31 2oqxA1 GLU 384 HG3 -0.01 -0.05 -0.13 -0.04 2.34 2.11 2oqxA1 LEU 385 H -0.05 0.64 -0.20 -0.55 8.37 8.21 2oqxA1 LEU 385 HA -0.15 0.00 0.38 -0.75 4.35 3.83 2oqxA1 LEU 385 HB2 -0.07 0.17 0.11 -0.04 1.64 1.82 2oqxA1 LEU 385 HB3 -0.12 -0.10 -0.05 -0.04 1.64 1.33 2oqxA1 LEU 385 HG -0.30 0.14 -0.01 -0.04 1.64 1.43 2oqxA1 LEU 385 HD13 -0.26 -0.03 -0.16 -0.04 0.93 0.44 2oqxA1 LEU 385 HD23 -0.85 -0.02 -0.11 -0.04 0.89 -0.13 2oqxA1 TYR 386 H 0.11 0.41 -0.32 -0.55 8.29 7.94 2oqxA1 TYR 386 HA 0.02 -0.10 0.56 -0.75 4.56 4.28 2oqxA1 TYR 386 HB2 -0.00 0.12 0.11 -0.04 3.06 3.25 2oqxA1 TYR 386 HB3 -0.01 0.11 0.17 -0.04 2.98 3.21 2oqxA1 TYR 386 HD2 0.03 0.02 -0.22 -0.04 7.15 6.93 2oqxA1 TYR 386 HE2 0.06 0.11 0.05 -0.04 6.85 7.03 2oqxA1 LYS 387 H 0.04 0.63 -0.01 -0.55 8.42 8.53 2oqxA1 LYS 387 HA -0.16 -0.04 0.29 -0.75 4.32 3.65 2oqxA1 LYS 387 HB2 -0.02 0.09 0.19 -0.04 1.87 2.09 2oqxA1 LYS 387 HB3 -0.03 -0.07 -0.01 -0.04 1.79 1.63 2oqxA1 LYS 387 HG2 0.05 -0.07 -0.03 -0.04 1.46 1.36 2oqxA1 LYS 387 HG3 0.08 0.29 0.06 -0.04 1.46 1.85 2oqxA1 LYS 387 HD2 0.02 -0.00 -0.07 -0.04 1.69 1.59 2oqxA1 LYS 387 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 2oqxA1 LYS 387 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 2oqxA1 LYS 387 HE3 0.04 -0.00 -0.11 -0.04 2.99 2.88 2oqxA1 VAL 388 H -0.10 0.62 -0.13 -0.55 8.24 8.08 2oqxA1 VAL 388 HA -0.18 0.02 0.48 -0.75 4.13 3.69 2oqxA1 VAL 388 HB -0.16 0.07 0.10 -0.04 2.12 2.09 2oqxA1 VAL 388 HG13 -0.41 -0.02 -0.10 -0.04 0.97 0.41 2oqxA1 VAL 388 HG23 -0.13 -0.00 -0.00 -0.04 0.95 0.77 2oqxA1 ALA 389 H -0.09 0.39 -0.09 -0.55 8.40 8.06 2oqxA1 ALA 389 HA 0.07 0.20 0.95 -0.75 4.34 4.81 2oqxA1 ALA 389 HB3 0.04 -0.01 0.00 -0.04 1.41 1.41 2oqxA1 GLY 390 H -0.17 0.57 0.19 -0.55 8.43 8.47 2oqxA1 GLY 390 HA2 -0.40 0.12 0.43 -0.51 4.01 3.65 2oqxA1 GLY 390 HA3 0.07 -0.01 0.57 -0.51 4.01 4.13 2oqxA1 ILE 391 H 0.10 0.24 -0.14 -0.55 8.25 7.90 2oqxA1 ILE 391 HA 0.09 0.22 0.77 -0.75 4.18 4.51 2oqxA1 ILE 391 HB 0.04 -0.01 -0.10 -0.04 1.89 1.77 2oqxA1 ILE 391 HG12 0.10 -0.01 -0.08 -0.04 1.49 1.46 2oqxA1 ILE 391 HG13 0.18 0.01 -0.24 -0.04 1.21 1.11 2oqxA1 ILE 391 HG23 0.04 -0.01 -0.23 -0.04 0.93 0.69 2oqxA1 ILE 391 HD13 0.09 -0.00 -0.06 -0.04 0.88 0.87 2oqxA1 ARG 392 H 0.05 0.52 0.34 -0.55 8.46 8.81 2oqxA1 ARG 392 HA 0.03 0.22 0.97 -0.75 4.34 4.80 2oqxA1 ARG 392 HB2 -0.00 0.08 -0.08 -0.04 1.90 1.86 2oqxA1 ARG 392 HB3 0.01 -0.11 0.14 -0.04 1.80 1.80 2oqxA1 ARG 392 HG2 -0.09 -0.14 -0.31 -0.04 1.67 1.09 2oqxA1 ARG 392 HG3 -0.12 0.04 -0.10 -0.04 1.67 1.44 2oqxA1 ARG 392 HD2 -0.17 -0.00 -0.30 -0.04 3.22 2.71 2oqxA1 ARG 392 HD3 -0.11 0.08 -0.08 -0.04 3.22 3.06 2oqxA1 ALA 393 H -0.03 0.29 0.14 -0.55 8.40 8.26 2oqxA1 ALA 393 HA -0.01 0.18 0.65 -0.75 4.34 4.41 2oqxA1 ALA 393 HB3 0.04 0.07 -0.10 -0.04 1.41 1.38 2oqxA1 VAL 394 H 0.01 0.38 0.18 -0.55 8.24 8.26 2oqxA1 VAL 394 HA -0.07 0.15 0.89 -0.75 4.13 4.35 2oqxA1 VAL 394 HB 0.10 0.00 0.11 -0.04 2.12 2.29 2oqxA1 VAL 394 HG13 0.29 0.02 -0.13 -0.04 0.97 1.11 2oqxA1 VAL 394 HG23 -0.07 0.01 -0.04 -0.04 0.95 0.80 2oqxA1 GLU 395 H 0.15 0.17 0.17 -0.55 8.60 8.55 2oqxA1 GLU 395 HA 0.12 0.17 0.67 -0.75 4.29 4.50 2oqxA1 GLU 395 HB2 0.11 0.11 -0.04 -0.04 2.09 2.22 2oqxA1 GLU 395 HB3 0.27 -0.01 0.09 -0.04 1.99 2.30 2oqxA1 GLU 395 HG2 0.13 0.23 -0.05 -0.04 2.34 2.61 2oqxA1 GLU 395 HG3 0.10 -0.15 -0.21 -0.04 2.34 2.05 2oqxA1 ILE 396 H 0.14 0.83 0.17 -0.55 8.25 8.84 2oqxA1 ILE 396 HA 0.09 0.16 0.81 -0.75 4.18 4.48 2oqxA1 ILE 396 HB 0.22 -0.05 0.12 -0.04 1.89 2.15 2oqxA1 ILE 396 HG12 0.22 0.04 -0.29 -0.04 1.49 1.41 2oqxA1 ILE 396 HG13 0.46 -0.02 -0.11 -0.04 1.21 1.49 2oqxA1 ILE 396 HG23 0.09 0.00 -0.01 -0.04 0.93 0.97 2oqxA1 ILE 396 HD13 0.18 0.07 -0.16 -0.04 0.88 0.93 2oqxA1 GLY 397 H 0.08 0.07 -0.08 -0.55 8.43 7.94 2oqxA1 GLY 397 HA2 0.07 0.37 0.70 -0.51 4.01 4.65 2oqxA1 GLY 397 HA3 0.11 -0.10 0.50 -0.51 4.01 4.01 2oqxA1 SER 398 H 0.17 0.16 0.16 -0.55 8.46 8.41 2oqxA1 SER 398 HA 0.13 0.18 0.37 -0.75 4.49 4.42 2oqxA1 SER 398 HB2 0.48 0.00 0.12 -0.04 3.95 4.51 2oqxA1 SER 398 HB3 0.36 0.11 0.00 -0.04 3.93 4.36 2oqxA1 PHE 399 H 0.19 -0.05 -0.18 -0.55 8.34 7.75 2oqxA1 PHE 399 HA -0.79 0.17 0.38 -0.75 4.62 3.62 2oqxA1 PHE 399 HB2 -0.83 -0.01 0.06 -0.04 3.15 2.33 2oqxA1 PHE 399 HB3 -0.22 -0.14 0.04 -0.04 3.06 2.70 2oqxA1 PHE 399 HD2 -0.58 -0.05 -0.04 -0.04 7.28 6.57 2oqxA1 PHE 399 HE2 0.08 0.07 -0.04 -0.04 7.38 7.45 2oqxA1 PHE 399 HZ 0.07 0.19 -0.06 -0.04 7.32 7.47 2oqxA1 LEU 400 H 0.00 -0.11 -0.23 -0.55 8.37 7.48 2oqxA1 LEU 400 HA -0.50 0.02 0.37 -0.75 4.35 3.48 2oqxA1 LEU 400 HB2 -0.12 0.13 0.10 -0.04 1.64 1.70 2oqxA1 LEU 400 HB3 -0.07 -0.11 0.11 -0.04 1.64 1.53 2oqxA1 LEU 400 HG -0.26 0.06 -0.28 -0.04 1.64 1.11 2oqxA1 LEU 400 HD13 -0.86 -0.01 0.02 -0.04 0.93 0.04 2oqxA1 LEU 400 HD23 -0.05 0.02 0.03 -0.04 0.89 0.85 2oqxA1 LEU 401 H -0.05 0.52 -0.10 -0.55 8.37 8.20 2oqxA1 LEU 401 HA -0.08 -0.04 0.30 -0.75 4.35 3.78 2oqxA1 LEU 401 HB2 0.00 -0.02 0.00 -0.04 1.64 1.58 2oqxA1 LEU 401 HB3 0.03 0.09 0.06 -0.04 1.64 1.77 2oqxA1 LEU 401 HG -0.00 0.05 -0.20 -0.04 1.64 1.45 2oqxA1 LEU 401 HD13 -0.02 -0.03 -0.00 -0.04 0.93 0.83 2oqxA1 LEU 401 HD23 0.02 0.03 -0.31 -0.04 0.89 0.58 2oqxA1 GLY 402 H -0.04 0.34 -0.30 -0.55 8.43 7.90 2oqxA1 GLY 402 HA2 -0.04 0.02 0.28 -0.51 4.01 3.76 2oqxA1 GLY 402 HA3 -0.07 0.07 0.51 -0.51 4.01 4.00 2oqxA1 ARG 403 H -0.04 0.13 0.12 -0.55 8.46 8.11 2oqxA1 ARG 403 HA 0.01 0.12 0.75 -0.75 4.34 4.47 2oqxA1 ARG 403 HB2 -0.04 0.02 -0.12 -0.04 1.90 1.72 2oqxA1 ARG 403 HB3 -0.02 -0.05 -0.43 -0.04 1.80 1.26 2oqxA1 ARG 403 HG2 0.02 -0.06 -0.44 -0.04 1.67 1.15 2oqxA1 ARG 403 HG3 -0.01 -0.10 -0.21 -0.04 1.67 1.31 2oqxA1 ARG 403 HD2 -0.10 0.01 -0.07 -0.04 3.22 3.02 2oqxA1 ARG 403 HD3 -0.05 0.24 -0.09 -0.04 3.22 3.28 2oqxA1 ASP 404 H -0.01 0.72 0.18 -0.55 8.40 8.75 2oqxA1 ASP 404 HA -0.02 0.19 0.55 -0.75 4.63 4.60 2oqxA1 ASP 404 HB2 -0.01 0.15 0.10 -0.04 2.71 2.91 2oqxA1 ASP 404 HB3 -0.01 -0.19 0.23 -0.04 2.70 2.69 2oqxA1 PRO 405 HA -0.03 0.11 0.40 -0.51 4.44 4.42 2oqxA1 PRO 405 HB2 -0.02 0.00 0.05 -0.04 2.28 2.26 2oqxA1 PRO 405 HB3 -0.03 0.04 0.12 -0.04 2.02 2.12 2oqxA1 PRO 405 HG2 -0.03 0.02 0.12 -0.04 2.03 2.10 2oqxA1 PRO 405 HG3 -0.03 0.10 0.14 -0.04 2.03 2.20 2oqxA1 PRO 405 HD2 -0.02 0.04 0.25 -0.04 3.68 3.90 2oqxA1 PRO 405 HD3 -0.03 0.38 0.41 -0.04 3.65 4.38 2oqxA1 LYS 406 H -0.02 0.01 -0.41 -0.55 8.42 7.45 2oqxA1 LYS 406 HA -0.01 0.24 0.79 -0.75 4.32 4.58 2oqxA1 LYS 406 HB2 -0.01 -0.04 0.02 -0.04 1.87 1.80 2oqxA1 LYS 406 HB3 -0.01 0.03 0.04 -0.04 1.79 1.81 2oqxA1 LYS 406 HG2 -0.01 0.05 -0.02 -0.04 1.46 1.43 2oqxA1 LYS 406 HG3 -0.02 -0.05 -0.08 -0.04 1.46 1.28 2oqxA1 LYS 406 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 2oqxA1 LYS 406 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.63 2oqxA1 LYS 406 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.93 2oqxA1 LYS 406 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.92 2oqxA1 THR 407 H -0.01 0.10 -0.07 -0.55 8.28 7.76 2oqxA1 THR 407 HA -0.01 0.28 1.00 -0.75 4.39 4.91 2oqxA1 THR 407 HB -0.01 0.03 0.09 -0.04 4.32 4.39 2oqxA1 THR 407 HG23 -0.01 -0.00 -0.15 -0.04 1.22 1.02 2oqxA1 GLY 408 H -0.02 0.75 0.18 -0.55 8.43 8.80 2oqxA1 GLY 408 HA2 -0.03 0.04 0.25 -0.51 4.01 3.76 2oqxA1 GLY 408 HA3 -0.02 0.08 0.40 -0.51 4.01 3.96 2oqxA1 LYS 409 H -0.01 -0.05 -0.34 -0.55 8.42 7.47 2oqxA1 LYS 409 HA 0.01 0.19 0.79 -0.75 4.32 4.55 2oqxA1 LYS 409 HB2 0.01 0.02 0.05 -0.04 1.87 1.91 2oqxA1 LYS 409 HB3 0.00 0.07 -0.05 -0.04 1.79 1.77 2oqxA1 LYS 409 HG2 -0.00 -0.18 -0.00 -0.04 1.46 1.24 2oqxA1 LYS 409 HG3 0.01 0.16 -0.32 -0.04 1.46 1.27 2oqxA1 LYS 409 HD2 0.00 0.03 -0.03 -0.04 1.69 1.65 2oqxA1 LYS 409 HD3 0.00 0.00 -0.02 -0.04 1.68 1.62 2oqxA1 LYS 409 HE2 0.00 0.07 -0.03 -0.04 2.99 2.99 2oqxA1 LYS 409 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 2oqxA1 GLN 410 H 0.04 0.11 0.12 -0.55 8.47 8.19 2oqxA1 GLN 410 HA 0.07 0.08 0.33 -0.75 4.36 4.08 2oqxA1 GLN 410 HB2 0.11 0.01 0.09 -0.04 2.15 2.32 2oqxA1 GLN 410 HB3 0.05 -0.07 0.10 -0.04 2.02 2.07 2oqxA1 GLN 410 HG2 0.09 -0.13 -0.06 -0.04 2.40 2.27 2oqxA1 GLN 410 HG3 0.08 0.20 -0.37 -0.04 2.39 2.26 2oqxA1 GLN 410 HE21 0.17 0.16 0.13 -0.04 6.97 7.39 2oqxA1 GLN 410 HE22 0.11 0.45 0.10 -0.04 7.69 8.30 2oqxA1 LEU 411 H 0.05 0.63 0.32 -0.55 8.37 8.82 2oqxA1 LEU 411 HA 0.01 0.05 0.56 -0.75 4.35 4.23 2oqxA1 LEU 411 HB2 0.02 0.07 -0.04 -0.04 1.64 1.64 2oqxA1 LEU 411 HB3 0.01 0.03 -0.04 -0.04 1.64 1.60 2oqxA1 LEU 411 HG -0.00 -0.09 -0.38 -0.04 1.64 1.13 2oqxA1 LEU 411 HD13 -0.02 0.04 -0.18 -0.04 0.93 0.73 2oqxA1 LEU 411 HD23 -0.01 -0.03 -0.03 -0.04 0.89 0.78 2oqxA1 PRO 412 HA 0.02 0.01 0.48 -0.51 4.44 4.44 2oqxA1 PRO 412 HB2 0.01 0.02 -0.05 -0.04 2.28 2.22 2oqxA1 PRO 412 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 2oqxA1 PRO 412 HG2 0.00 0.02 0.10 -0.04 2.03 2.11 2oqxA1 PRO 412 HG3 0.00 0.03 0.07 -0.04 2.03 2.08 2oqxA1 PRO 412 HD2 0.00 0.06 0.21 -0.04 3.68 3.92 2oqxA1 PRO 412 HD3 0.01 0.16 0.19 -0.04 3.65 3.97 2oqxA1 CYS 413 H 0.03 0.14 0.13 -0.55 8.50 8.26 2oqxA1 CYS 413 HA 0.02 0.27 0.93 -0.75 4.58 5.04 2oqxA1 CYS 413 HB2 0.05 0.11 -0.20 -0.04 2.97 2.89 2oqxA1 CYS 413 HB3 0.06 -0.09 0.02 -0.04 2.97 2.92 2oqxA1 PRO 414 HA -0.00 0.07 0.40 -0.51 4.44 4.39 2oqxA1 PRO 414 HB2 -0.02 0.00 0.05 -0.04 2.28 2.27 2oqxA1 PRO 414 HB3 -0.02 0.04 0.07 -0.04 2.02 2.06 2oqxA1 PRO 414 HG2 -0.02 0.04 0.06 -0.04 2.03 2.07 2oqxA1 PRO 414 HG3 -0.02 0.06 0.04 -0.04 2.03 2.07 2oqxA1 PRO 414 HD2 -0.00 0.08 0.18 -0.04 3.68 3.90 2oqxA1 PRO 414 HD3 -0.00 0.27 0.23 -0.04 3.65 4.11 2oqxA1 ALA 415 H 0.01 0.22 -0.06 -0.55 8.40 8.03 2oqxA1 ALA 415 HA 0.02 0.13 0.55 -0.75 4.34 4.29 2oqxA1 ALA 415 HB3 0.01 0.04 -0.08 -0.04 1.41 1.34 2oqxA1 GLU 416 H 0.04 0.18 0.13 -0.55 8.60 8.41 2oqxA1 GLU 416 HA 0.08 0.06 0.93 -0.75 4.29 4.61 2oqxA1 GLU 416 HB2 0.06 -0.05 0.22 -0.04 2.09 2.28 2oqxA1 GLU 416 HB3 0.08 -0.14 0.09 -0.04 1.99 1.98 2oqxA1 GLU 416 HG2 0.05 0.07 0.01 -0.04 2.34 2.42 2oqxA1 GLU 416 HG3 0.05 0.11 0.08 -0.04 2.34 2.53 2oqxA1 LEU 417 H 0.10 0.52 0.16 -0.55 8.37 8.60 2oqxA1 LEU 417 HA 0.12 0.34 1.10 -0.75 4.35 5.15 2oqxA1 LEU 417 HB2 0.19 0.05 0.06 -0.04 1.64 1.90 2oqxA1 LEU 417 HB3 0.26 0.03 -0.08 -0.04 1.64 1.81 2oqxA1 LEU 417 HG 0.06 -0.07 -0.27 -0.04 1.64 1.32 2oqxA1 LEU 417 HD13 -0.02 0.00 -0.06 -0.04 0.93 0.81 2oqxA1 LEU 417 HD23 0.08 0.04 -0.23 -0.04 0.89 0.74 2oqxA1 LEU 418 H 0.14 0.65 0.26 -0.55 8.37 8.87 2oqxA1 LEU 418 HA 0.11 0.11 0.87 -0.75 4.35 4.69 2oqxA1 LEU 418 HB2 0.11 -0.06 -0.07 -0.04 1.64 1.59 2oqxA1 LEU 418 HB3 0.15 -0.02 0.09 -0.04 1.64 1.82 2oqxA1 LEU 418 HG 0.11 0.08 -0.35 -0.04 1.64 1.44 2oqxA1 LEU 418 HD13 0.06 0.07 -0.31 -0.04 0.93 0.71 2oqxA1 LEU 418 HD23 0.13 -0.01 -0.21 -0.04 0.89 0.76 2oqxA1 ARG 419 H 0.08 0.68 0.23 -0.55 8.46 8.90 2oqxA1 ARG 419 HA -0.27 0.23 0.85 -0.75 4.34 4.40 2oqxA1 ARG 419 HB2 0.06 -0.07 -0.01 -0.04 1.90 1.83 2oqxA1 ARG 419 HB3 0.03 0.02 0.13 -0.04 1.80 1.93 2oqxA1 ARG 419 HG2 -0.18 0.04 -0.40 -0.04 1.67 1.10 2oqxA1 ARG 419 HG3 -0.81 -0.04 -0.13 -0.04 1.67 0.65 2oqxA1 ARG 419 HD2 0.04 -0.04 -0.13 -0.04 3.22 3.04 2oqxA1 ARG 419 HD3 0.21 -0.05 -0.10 -0.04 3.22 3.25 2oqxA1 LEU 420 H -0.25 0.55 0.37 -0.55 8.37 8.50 2oqxA1 LEU 420 HA -0.01 0.19 0.97 -0.75 4.35 4.75 2oqxA1 LEU 420 HB2 -0.07 -0.09 0.21 -0.04 1.64 1.65 2oqxA1 LEU 420 HB3 0.00 0.04 0.00 -0.04 1.64 1.64 2oqxA1 LEU 420 HG 0.01 0.05 -0.14 -0.04 1.64 1.52 2oqxA1 LEU 420 HD13 -0.08 -0.01 -0.09 -0.04 0.93 0.70 2oqxA1 LEU 420 HD23 0.18 0.03 -0.18 -0.04 0.89 0.88 2oqxA1 THR 421 H 0.00 0.44 0.20 -0.55 8.28 8.38 2oqxA1 THR 421 HA 0.00 0.24 0.93 -0.75 4.39 4.81 2oqxA1 THR 421 HB 0.06 -0.06 0.01 -0.04 4.32 4.28 2oqxA1 THR 421 HG23 0.02 0.01 -0.18 -0.04 1.22 1.03 2oqxA1 ILE 422 H 0.06 0.22 0.03 -0.55 8.25 8.02 2oqxA1 ILE 422 HA 0.11 0.29 1.01 -0.75 4.18 4.84 2oqxA1 ILE 422 HB 0.07 -0.02 0.07 -0.04 1.89 1.97 2oqxA1 ILE 422 HG12 0.07 0.07 -0.26 -0.04 1.49 1.33 2oqxA1 ILE 422 HG13 0.04 -0.05 -0.44 -0.04 1.21 0.71 2oqxA1 ILE 422 HG23 0.15 0.02 -0.17 -0.04 0.93 0.88 2oqxA1 ILE 422 HD13 0.05 -0.01 -0.12 -0.04 0.88 0.75 2oqxA1 PRO 423 HA 0.09 -0.05 0.42 -0.51 4.44 4.39 2oqxA1 PRO 423 HB2 0.01 -0.05 -0.03 -0.04 2.28 2.16 2oqxA1 PRO 423 HB3 0.03 0.11 -0.19 -0.04 2.02 1.93 2oqxA1 PRO 423 HG2 0.21 0.14 0.09 -0.04 2.03 2.44 2oqxA1 PRO 423 HG3 0.11 0.20 0.05 -0.04 2.03 2.35 2oqxA1 PRO 423 HD2 0.33 0.03 0.13 -0.04 3.68 4.13 2oqxA1 PRO 423 HD3 0.14 0.22 -0.04 -0.04 3.65 3.94 2oqxA1 ARG 424 H 0.11 0.10 0.19 -0.55 8.46 8.31 2oqxA1 ARG 424 HA 0.33 0.07 0.49 -0.75 4.34 4.48 2oqxA1 ARG 424 HB2 0.14 0.00 0.16 -0.04 1.90 2.16 2oqxA1 ARG 424 HB3 0.50 0.01 0.02 -0.04 1.80 2.29 2oqxA1 ARG 424 HG2 0.37 -0.01 0.06 -0.04 1.67 2.05 2oqxA1 ARG 424 HG3 0.19 0.04 0.12 -0.04 1.67 1.98 2oqxA1 ARG 424 HD2 0.17 0.11 -0.01 -0.04 3.22 3.46 2oqxA1 ARG 424 HD3 0.44 0.01 -0.01 -0.04 3.22 3.63 2oqxA1 ALA 425 H 0.62 0.14 0.18 -0.55 8.40 8.80 2oqxA1 ALA 425 HA 0.44 0.03 0.30 -0.75 4.34 4.35 2oqxA1 ALA 425 HB3 -0.39 0.01 -0.02 -0.04 1.41 0.97 2oqxA1 THR 426 H 0.10 0.10 -0.23 -0.55 8.28 7.70 2oqxA1 THR 426 HA -0.18 0.20 0.97 -0.75 4.39 4.63 2oqxA1 THR 426 HB -0.31 0.03 -0.06 -0.04 4.32 3.94 2oqxA1 THR 426 HG23 -0.85 -0.00 -0.07 -0.04 1.22 0.25 2oqxA1 TYR 427 H 0.10 0.09 0.12 -0.55 8.29 8.04 2oqxA1 TYR 427 HA 0.01 0.20 0.90 -0.75 4.56 4.91 2oqxA1 TYR 427 HB2 0.02 0.03 0.01 -0.04 3.06 3.08 2oqxA1 TYR 427 HB3 -0.06 -0.08 0.07 -0.04 2.98 2.87 2oqxA1 TYR 427 HD2 -0.70 -0.02 0.01 -0.04 7.15 6.40 2oqxA1 TYR 427 HE2 -0.26 0.18 0.04 -0.04 6.85 6.76 2oqxA1 THR 428 H 0.93 0.09 0.16 -0.55 8.28 8.91 2oqxA1 THR 428 HA 0.27 0.33 0.88 -0.75 4.39 5.11 2oqxA1 THR 428 HB 0.02 -0.06 0.19 -0.04 4.32 4.44 2oqxA1 THR 428 HG23 0.17 0.06 -0.07 -0.04 1.22 1.34 2oqxA1 GLN 429 H -0.25 0.24 0.16 -0.55 8.47 8.07 2oqxA1 GLN 429 HA -0.38 0.14 0.42 -0.75 4.36 3.78 2oqxA1 GLN 429 HB2 -1.81 0.10 0.11 -0.04 2.15 0.50 2oqxA1 GLN 429 HB3 -0.45 -0.02 0.11 -0.04 2.02 1.62 2oqxA1 GLN 429 HG2 -0.20 -0.02 -0.22 -0.04 2.40 1.92 2oqxA1 GLN 429 HG3 -0.70 0.02 0.05 -0.04 2.39 1.72 2oqxA1 GLN 429 HE21 -0.02 0.04 0.01 -0.04 6.97 6.96 2oqxA1 GLN 429 HE22 0.03 0.01 -0.01 -0.04 7.69 7.68 2oqxA1 THR 430 H -0.11 0.06 -0.20 -0.55 8.28 7.49 2oqxA1 THR 430 HA 0.00 0.13 0.38 -0.75 4.39 4.14 2oqxA1 THR 430 HB -0.21 -0.01 0.01 -0.04 4.32 4.07 2oqxA1 THR 430 HG23 -0.02 0.03 -0.02 -0.04 1.22 1.16 2oqxA1 HIS 431 H -0.02 0.05 -0.29 -0.55 8.41 7.61 2oqxA1 HIS 431 HA 0.03 0.13 0.45 -0.75 4.63 4.48 2oqxA1 HIS 431 HB2 0.07 0.11 0.12 -0.04 3.26 3.52 2oqxA1 HIS 431 HB3 -0.15 0.07 -0.02 -0.04 3.20 3.06 2oqxA1 HIS 431 HD2 -0.55 0.07 -0.02 -0.04 6.97 6.42 2oqxA1 HIS 431 HE1 0.08 0.08 0.08 -0.04 7.75 7.95 2oqxA1 MET 432 H 0.18 0.41 -0.17 -0.55 8.47 8.34 2oqxA1 MET 432 HA 0.18 0.05 0.36 -0.75 4.52 4.36 2oqxA1 MET 432 HB2 0.28 0.11 0.13 -0.04 2.15 2.63 2oqxA1 MET 432 HB3 0.36 0.00 -0.03 -0.04 2.03 2.33 2oqxA1 MET 432 HG2 0.21 0.16 -0.07 -0.04 2.63 2.89 2oqxA1 MET 432 HG3 0.30 0.01 -0.05 -0.04 2.56 2.77 2oqxA1 MET 432 HE3 0.16 -0.03 -0.20 -0.04 2.10 1.99 2oqxA1 ASP 433 H 0.18 0.53 -0.18 -0.55 8.40 8.38 2oqxA1 ASP 433 HA 0.16 0.04 0.43 -0.75 4.63 4.51 2oqxA1 ASP 433 HB2 0.14 0.08 0.12 -0.04 2.71 3.01 2oqxA1 ASP 433 HB3 0.12 -0.02 0.02 -0.04 2.70 2.78 2oqxA1 PHE 434 H 0.29 0.34 -0.38 -0.55 8.34 8.03 2oqxA1 PHE 434 HA 0.08 0.01 0.42 -0.75 4.62 4.38 2oqxA1 PHE 434 HB2 0.10 0.09 0.19 -0.04 3.15 3.50 2oqxA1 PHE 434 HB3 0.12 0.12 0.15 -0.04 3.06 3.41 2oqxA1 PHE 434 HD2 0.12 -0.02 -0.06 -0.04 7.28 7.28 2oqxA1 PHE 434 HE2 0.11 0.11 0.06 -0.04 7.38 7.63 2oqxA1 PHE 434 HZ -0.02 0.03 0.05 -0.04 7.32 7.33 2oqxA1 ILE 435 H 0.24 0.52 -0.16 -0.55 8.25 8.31 2oqxA1 ILE 435 HA 0.16 0.03 0.39 -0.75 4.18 4.01 2oqxA1 ILE 435 HB 0.16 0.13 0.14 -0.04 1.89 2.28 2oqxA1 ILE 435 HG12 0.11 -0.04 -0.03 -0.04 1.49 1.49 2oqxA1 ILE 435 HG13 0.16 0.28 0.06 -0.04 1.21 1.67 2oqxA1 ILE 435 HG23 0.27 -0.02 -0.13 -0.04 0.93 1.01 2oqxA1 ILE 435 HD13 0.03 -0.03 -0.10 -0.04 0.88 0.74 2oqxA1 ILE 436 H 0.13 0.54 -0.12 -0.55 8.25 8.25 2oqxA1 ILE 436 HA 0.12 0.01 0.36 -0.75 4.18 3.92 2oqxA1 ILE 436 HB 0.06 0.07 0.13 -0.04 1.89 2.11 2oqxA1 ILE 436 HG12 -0.02 -0.02 -0.07 -0.04 1.49 1.33 2oqxA1 ILE 436 HG13 0.07 0.15 0.08 -0.04 1.21 1.47 2oqxA1 ILE 436 HG23 -0.00 -0.00 -0.17 -0.04 0.93 0.72 2oqxA1 ILE 436 HD13 -0.08 -0.02 -0.05 -0.04 0.88 0.70 2oqxA1 GLU 437 H 0.04 0.62 -0.19 -0.55 8.60 8.52 2oqxA1 GLU 437 HA 0.01 0.01 0.42 -0.75 4.29 3.98 2oqxA1 GLU 437 HB2 -0.02 0.04 0.12 -0.04 2.09 2.20 2oqxA1 GLU 437 HB3 -0.16 0.11 0.12 -0.04 1.99 2.02 2oqxA1 GLU 437 HG2 -0.07 -0.03 -0.00 -0.04 2.34 2.19 2oqxA1 GLU 437 HG3 -0.09 -0.01 -0.10 -0.04 2.34 2.10 2oqxA1 ALA 438 H -0.06 0.46 -0.34 -0.55 8.40 7.92 2oqxA1 ALA 438 HA -0.15 0.01 0.40 -0.75 4.34 3.84 2oqxA1 ALA 438 HB3 -0.14 0.06 0.11 -0.04 1.41 1.40 2oqxA1 PHE 439 H 0.23 0.55 -0.09 -0.55 8.34 8.48 2oqxA1 PHE 439 HA 0.02 -0.01 0.42 -0.75 4.62 4.30 2oqxA1 PHE 439 HB2 0.00 0.13 0.14 -0.04 3.15 3.38 2oqxA1 PHE 439 HB3 0.01 -0.01 -0.05 -0.04 3.06 2.96 2oqxA1 PHE 439 HD2 0.01 0.13 -0.04 -0.04 7.28 7.33 2oqxA1 PHE 439 HE2 0.02 -0.03 -0.10 -0.04 7.38 7.22 2oqxA1 PHE 439 HZ 0.01 -0.02 -0.13 -0.04 7.32 7.14 2oqxA1 LYS 440 H 0.12 0.50 -0.25 -0.55 8.42 8.24 2oqxA1 LYS 440 HA 0.07 0.06 0.41 -0.75 4.32 4.11 2oqxA1 LYS 440 HB2 0.05 0.04 0.12 -0.04 1.87 2.04 2oqxA1 LYS 440 HB3 0.04 0.15 0.19 -0.04 1.79 2.13 2oqxA1 LYS 440 HG2 0.02 -0.02 -0.16 -0.04 1.46 1.25 2oqxA1 LYS 440 HG3 0.02 0.01 0.06 -0.04 1.46 1.51 2oqxA1 LYS 440 HD2 0.01 0.00 -0.00 -0.04 1.69 1.66 2oqxA1 LYS 440 HD3 0.02 -0.02 0.00 -0.04 1.68 1.64 2oqxA1 LYS 440 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.90 2oqxA1 LYS 440 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 2oqxA1 HIS 441 H 0.11 0.50 -0.24 -0.55 8.41 8.23 2oqxA1 HIS 441 HA -0.02 0.00 0.44 -0.75 4.63 4.30 2oqxA1 HIS 441 HB2 -0.06 0.02 0.11 -0.04 3.26 3.29 2oqxA1 HIS 441 HB3 -0.08 0.17 0.17 -0.04 3.20 3.42 2oqxA1 HIS 441 HD2 -0.04 -0.02 0.01 -0.04 6.97 6.86 2oqxA1 HIS 441 HE1 -0.04 -0.02 -0.06 -0.04 7.75 7.59 2oqxA1 VAL 442 H 0.07 0.53 -0.10 -0.55 8.24 8.19 2oqxA1 VAL 442 HA 0.07 0.01 0.33 -0.75 4.13 3.78 2oqxA1 VAL 442 HB -0.02 0.07 0.14 -0.04 2.12 2.27 2oqxA1 VAL 442 HG13 0.00 -0.01 -0.18 -0.04 0.97 0.74 2oqxA1 VAL 442 HG23 -0.10 0.06 -0.07 -0.04 0.95 0.80 2oqxA1 LYS 443 H 0.06 0.75 -0.07 -0.55 8.42 8.61 2oqxA1 LYS 443 HA 0.05 0.03 0.41 -0.75 4.32 4.04 2oqxA1 LYS 443 HB2 0.09 -0.03 0.09 -0.04 1.87 1.98 2oqxA1 LYS 443 HB3 0.04 0.12 0.12 -0.04 1.79 2.03 2oqxA1 LYS 443 HG2 0.02 -0.03 -0.12 -0.04 1.46 1.28 2oqxA1 LYS 443 HG3 0.04 -0.03 0.09 -0.04 1.46 1.51 2oqxA1 LYS 443 HD2 0.04 -0.09 -0.14 -0.04 1.69 1.47 2oqxA1 LYS 443 HD3 0.03 0.10 0.04 -0.04 1.68 1.80 2oqxA1 LYS 443 HE2 0.01 0.06 0.12 -0.04 2.99 3.14 2oqxA1 LYS 443 HE3 0.01 -0.08 0.02 -0.04 2.99 2.90 2oqxA1 GLU 444 H -0.04 0.33 -0.51 -0.55 8.60 7.83 2oqxA1 GLU 444 HA -0.05 0.03 0.53 -0.75 4.29 4.05 2oqxA1 GLU 444 HB2 -0.07 0.08 0.15 -0.04 2.09 2.21 2oqxA1 GLU 444 HB3 -0.19 0.18 0.18 -0.04 1.99 2.13 2oqxA1 GLU 444 HG2 -0.13 -0.03 -0.10 -0.04 2.34 2.04 2oqxA1 GLU 444 HG3 -0.07 -0.05 0.09 -0.04 2.34 2.27 2oqxA1 ASN 445 H -0.10 0.44 -0.17 -0.55 8.53 8.16 2oqxA1 ASN 445 HA -0.08 0.09 0.79 -0.75 4.76 4.80 2oqxA1 ASN 445 HB2 -0.22 -0.02 0.01 -0.04 2.88 2.61 2oqxA1 ASN 445 HB3 -0.09 0.09 0.08 -0.04 2.79 2.82 2oqxA1 ASN 445 HD21 0.02 -0.03 -0.04 -0.04 7.03 6.94 2oqxA1 ASN 445 HD22 0.03 0.04 -0.04 -0.04 7.74 7.73 2oqxA1 ALA 446 H -0.02 0.28 -0.40 -0.55 8.40 7.71 2oqxA1 ALA 446 HA 0.05 0.01 0.37 -0.75 4.34 4.02 2oqxA1 ALA 446 HB3 0.05 0.02 0.17 -0.04 1.41 1.60 2oqxA1 ALA 447 H -0.08 0.16 -0.10 -0.55 8.40 7.84 2oqxA1 ALA 447 HA -0.57 0.02 0.33 -0.75 4.34 3.36 2oqxA1 ALA 447 HB3 -0.15 -0.00 0.05 -0.04 1.41 1.27 2oqxA1 ASN 448 H -0.07 0.32 -0.55 -0.55 8.53 7.69 2oqxA1 ASN 448 HA -0.05 0.11 0.69 -0.75 4.76 4.75 2oqxA1 ASN 448 HB2 -0.02 0.14 0.05 -0.04 2.88 3.00 2oqxA1 ASN 448 HB3 -0.01 -0.08 0.11 -0.04 2.79 2.77 2oqxA1 ASN 448 HD21 -0.04 -0.04 -0.02 -0.04 7.03 6.89 2oqxA1 ASN 448 HD22 -0.04 0.06 0.03 -0.04 7.74 7.75 2oqxA1 ILE 449 H 0.08 0.68 -0.05 -0.55 8.25 8.41 2oqxA1 ILE 449 HA 0.06 -0.03 0.58 -0.75 4.18 4.04 2oqxA1 ILE 449 HB 0.15 0.07 0.11 -0.04 1.89 2.19 2oqxA1 ILE 449 HG12 0.04 -0.08 -0.02 -0.04 1.49 1.39 2oqxA1 ILE 449 HG13 0.05 0.18 0.04 -0.04 1.21 1.44 2oqxA1 ILE 449 HG23 0.03 -0.01 -0.16 -0.04 0.93 0.75 2oqxA1 ILE 449 HD13 0.04 -0.03 -0.06 -0.04 0.88 0.79 2oqxA1 LYS 450 H 0.04 0.07 0.19 -0.55 8.42 8.17 2oqxA1 LYS 450 HA 0.07 0.17 0.72 -0.75 4.32 4.52 2oqxA1 LYS 450 HB2 0.02 -0.02 0.11 -0.04 1.87 1.94 2oqxA1 LYS 450 HB3 0.01 -0.15 0.14 -0.04 1.79 1.75 2oqxA1 LYS 450 HG2 0.04 0.03 -0.04 -0.04 1.46 1.45 2oqxA1 LYS 450 HG3 0.03 0.14 0.03 -0.04 1.46 1.63 2oqxA1 LYS 450 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 2oqxA1 LYS 450 HD3 0.01 -0.09 -0.04 -0.04 1.68 1.53 2oqxA1 LYS 450 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 2oqxA1 LYS 450 HE3 0.01 0.05 0.01 -0.04 2.99 3.03 2oqxA1 GLY 451 H -0.01 0.04 0.17 -0.55 8.43 8.07 2oqxA1 GLY 451 HA2 -0.06 0.17 0.53 -0.51 4.01 4.13 2oqxA1 GLY 451 HA3 -0.07 0.00 0.35 -0.51 4.01 3.78 2oqxA1 LEU 452 H -0.08 0.64 0.31 -0.55 8.37 8.69 2oqxA1 LEU 452 HA -0.04 0.29 1.05 -0.75 4.35 4.89 2oqxA1 LEU 452 HB2 0.01 -0.03 -0.05 -0.04 1.64 1.53 2oqxA1 LEU 452 HB3 -0.08 -0.00 -0.05 -0.04 1.64 1.47 2oqxA1 LEU 452 HG -0.04 -0.03 -0.26 -0.04 1.64 1.27 2oqxA1 LEU 452 HD13 -0.12 0.00 -0.18 -0.04 0.93 0.60 2oqxA1 LEU 452 HD23 -0.04 0.02 -0.29 -0.04 0.89 0.54 2oqxA1 THR 453 H -0.05 0.55 0.29 -0.55 8.28 8.53 2oqxA1 THR 453 HA -0.08 0.09 0.72 -0.75 4.39 4.37 2oqxA1 THR 453 HB -0.03 -0.01 -0.18 -0.04 4.32 4.07 2oqxA1 THR 453 HG23 0.02 0.04 -0.16 -0.04 1.22 1.08 2oqxA1 PHE 454 H 0.18 0.09 0.12 -0.55 8.34 8.17 2oqxA1 PHE 454 HA 0.12 0.18 0.53 -0.75 4.62 4.69 2oqxA1 PHE 454 HB2 0.09 -0.02 0.03 -0.04 3.15 3.20 2oqxA1 PHE 454 HB3 0.07 -0.04 -0.11 -0.04 3.06 2.94 2oqxA1 PHE 454 HD2 0.15 0.10 0.02 -0.04 7.28 7.51 2oqxA1 PHE 454 HE2 0.35 0.00 -0.04 -0.04 7.38 7.66 2oqxA1 PHE 454 HZ 0.15 -0.02 -0.04 -0.04 7.32 7.37 2oqxA1 THR 455 H 0.28 0.44 0.46 -0.55 8.28 8.92 2oqxA1 THR 455 HA 0.14 0.12 0.75 -0.75 4.39 4.65 2oqxA1 THR 455 HB 0.11 -0.05 0.02 -0.04 4.32 4.37 2oqxA1 THR 455 HG23 0.08 0.01 -0.21 -0.04 1.22 1.05 2oqxA1 TYR 456 H 0.31 0.21 0.35 -0.55 8.29 8.61 2oqxA1 TYR 456 HA 0.07 0.09 0.61 -0.75 4.56 4.57 2oqxA1 TYR 456 HB2 0.07 0.10 -0.01 -0.04 3.06 3.18 2oqxA1 TYR 456 HB3 0.11 -0.03 0.13 -0.04 2.98 3.14 2oqxA1 TYR 456 HD2 0.06 0.05 0.03 -0.04 7.15 7.25 2oqxA1 TYR 456 HE2 0.03 0.04 -0.11 -0.04 6.85 6.76 2oqxA1 GLU 457 H -0.43 0.22 0.07 -0.55 8.60 7.91 2oqxA1 GLU 457 HA -0.37 0.19 0.92 -0.75 4.29 4.27 2oqxA1 GLU 457 HB2 -0.84 0.01 -0.09 -0.04 2.09 1.13 2oqxA1 GLU 457 HB3 -0.44 -0.05 0.01 -0.04 1.99 1.47 2oqxA1 GLU 457 HG2 -0.39 0.08 -0.30 -0.04 2.34 1.68 2oqxA1 GLU 457 HG3 -0.50 0.02 -0.04 -0.04 2.34 1.78 2oqxA1 PRO 458 HA -0.20 0.06 0.48 -0.51 4.44 4.26 2oqxA1 PRO 458 HB2 -0.11 0.10 -0.14 -0.04 2.28 2.10 2oqxA1 PRO 458 HB3 -0.05 0.01 0.07 -0.04 2.02 2.01 2oqxA1 PRO 458 HG2 -0.02 0.03 -0.07 -0.04 2.03 1.93 2oqxA1 PRO 458 HG3 -0.12 0.07 -0.10 -0.04 2.03 1.85 2oqxA1 PRO 458 HD2 -0.18 0.04 0.19 -0.04 3.68 3.69 2oqxA1 PRO 458 HD3 -0.40 0.19 0.05 -0.04 3.65 3.45 2oqxA1 LYS 459 H -0.08 0.10 0.16 -0.55 8.42 8.05 2oqxA1 LYS 459 HA -0.11 0.15 0.47 -0.75 4.32 4.08 2oqxA1 LYS 459 HB2 -0.05 -0.03 0.09 -0.04 1.87 1.84 2oqxA1 LYS 459 HB3 -0.05 0.02 0.06 -0.04 1.79 1.78 2oqxA1 LYS 459 HG2 -0.05 -0.03 0.09 -0.04 1.46 1.43 2oqxA1 LYS 459 HG3 -0.04 0.00 0.04 -0.04 1.46 1.43 2oqxA1 LYS 459 HD2 -0.06 0.01 0.02 -0.04 1.69 1.62 2oqxA1 LYS 459 HD3 -0.10 0.06 -0.09 -0.04 1.68 1.51 2oqxA1 LYS 459 HE2 -0.05 0.00 0.01 -0.04 2.99 2.91 2oqxA1 LYS 459 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.90 2oqxA1 VAL 460 H -0.07 0.13 -0.08 -0.55 8.24 7.67 2oqxA1 VAL 460 HA -0.07 0.20 0.81 -0.75 4.13 4.33 2oqxA1 VAL 460 HB -0.04 0.06 -0.13 -0.04 2.12 1.98 2oqxA1 VAL 460 HG13 -0.02 -0.01 -0.09 -0.04 0.97 0.81 2oqxA1 VAL 460 HG23 -0.02 0.02 0.01 -0.04 0.95 0.91 2oqxA1 LEU 461 H -0.05 0.21 0.12 -0.55 8.37 8.10 2oqxA1 LEU 461 HA -0.04 0.06 0.34 -0.75 4.35 3.95 2oqxA1 LEU 461 HB2 -0.02 0.16 -0.04 -0.04 1.64 1.69 2oqxA1 LEU 461 HB3 -0.14 -0.03 0.19 -0.04 1.64 1.61 2oqxA1 LEU 461 HG 0.01 -0.04 -0.12 -0.04 1.64 1.44 2oqxA1 LEU 461 HD13 0.12 0.01 -0.04 -0.04 0.93 0.98 2oqxA1 LEU 461 HD23 0.05 0.01 0.04 -0.04 0.89 0.96 2oqxA1 ARG 462 H -0.13 0.14 -0.27 -0.55 8.46 7.65 2oqxA1 ARG 462 HA -0.14 0.09 0.28 -0.75 4.34 3.82 2oqxA1 ARG 462 HB2 -0.12 0.00 0.06 -0.04 1.90 1.80 2oqxA1 ARG 462 HB3 -0.18 0.15 -0.07 -0.04 1.80 1.66 2oqxA1 ARG 462 HG2 -0.22 -0.06 0.03 -0.04 1.67 1.38 2oqxA1 ARG 462 HG3 -0.46 0.03 -0.21 -0.04 1.67 0.99 2oqxA1 ARG 462 HD2 -0.04 -0.02 -0.04 -0.04 3.22 3.09 2oqxA1 ARG 462 HD3 -0.16 0.00 -0.02 -0.04 3.22 3.00 2oqxA1 HIS 463 H -0.12 0.09 -0.28 -0.55 8.41 7.55 2oqxA1 HIS 463 HA -0.83 0.09 0.30 -0.75 4.63 3.43 2oqxA1 HIS 463 HB2 -0.20 -0.01 -0.00 -0.04 3.26 3.00 2oqxA1 HIS 463 HB3 -0.73 0.01 -0.05 -0.04 3.20 2.38 2oqxA1 HIS 463 HD2 -0.77 0.00 -0.10 -0.04 6.97 6.07 2oqxA1 HIS 463 HE1 -0.54 -0.03 0.03 -0.04 7.75 7.16 2oqxA1 PHE 464 H -0.85 0.26 -0.32 -0.55 8.34 6.87 2oqxA1 PHE 464 HA -0.76 0.06 0.47 -0.75 4.62 3.63 2oqxA1 PHE 464 HB2 -0.40 0.13 0.10 -0.04 3.15 2.94 2oqxA1 PHE 464 HB3 -0.30 0.02 -0.02 -0.04 3.06 2.72 2oqxA1 PHE 464 HD2 -1.00 0.06 -0.01 -0.04 7.28 6.29 2oqxA1 PHE 464 HE2 -0.23 -0.02 -0.03 -0.04 7.38 7.06 2oqxA1 PHE 464 HZ 0.03 -0.04 -0.03 -0.04 7.32 7.24 2oqxA1 THR 465 H 0.02 0.13 -0.08 -0.55 8.28 7.80 2oqxA1 THR 465 HA 0.16 0.29 0.92 -0.75 4.39 5.01 2oqxA1 THR 465 HB 0.18 -0.01 0.11 -0.04 4.32 4.56 2oqxA1 THR 465 HG23 0.06 -0.02 -0.24 -0.04 1.22 0.99 2oqxA1 ALA 466 H 0.17 0.37 0.09 -0.55 8.40 8.48 2oqxA1 ALA 466 HA 0.21 0.00 0.51 -0.75 4.34 4.30 2oqxA1 ALA 466 HB3 0.42 -0.04 0.13 -0.04 1.41 1.88 2oqxA1 LYS 467 H 0.37 0.42 0.39 -0.55 8.42 9.06 2oqxA1 LYS 467 HA 0.17 0.38 0.97 -0.75 4.32 5.09 2oqxA1 LYS 467 HB2 0.28 -0.16 0.12 -0.04 1.87 2.07 2oqxA1 LYS 467 HB3 0.14 0.01 0.04 -0.04 1.79 1.94 2oqxA1 LYS 467 HG2 0.13 0.17 -0.17 -0.04 1.46 1.54 2oqxA1 LYS 467 HG3 0.24 0.08 -0.21 -0.04 1.46 1.53 2oqxA1 LYS 467 HD2 0.01 0.01 -0.06 -0.04 1.69 1.62 2oqxA1 LYS 467 HD3 0.02 -0.10 -0.04 -0.04 1.68 1.52 2oqxA1 LYS 467 HE2 0.07 -0.04 -0.04 -0.04 2.99 2.94 2oqxA1 LYS 467 HE3 0.05 0.09 -0.11 -0.04 2.99 2.98 2oqxA1 LEU 468 H 0.06 0.91 0.27 -0.55 8.37 9.06 2oqxA1 LEU 468 HA 0.06 0.06 0.94 -0.75 4.35 4.66 2oqxA1 LEU 468 HB2 -0.09 0.09 -0.10 -0.04 1.64 1.50 2oqxA1 LEU 468 HB3 -0.10 -0.07 -0.06 -0.04 1.64 1.37 2oqxA1 LEU 468 HG -0.22 -0.03 -0.43 -0.04 1.64 0.92 2oqxA1 LEU 468 HD13 -0.06 -0.00 -0.33 -0.04 0.93 0.49 2oqxA1 LEU 468 HD23 -0.44 -0.04 -0.26 -0.04 0.89 0.11 2oqxA1 LYS 469 H 0.00 0.58 0.31 -0.55 8.42 8.76 2oqxA1 LYS 469 HA 0.01 0.11 0.73 -0.75 4.32 4.42 2oqxA1 LYS 469 HB2 0.02 -0.05 0.11 -0.04 1.87 1.91 2oqxA1 LYS 469 HB3 0.04 0.00 -0.15 -0.04 1.79 1.64 2oqxA1 LYS 469 HG2 0.04 0.08 -0.07 -0.04 1.46 1.46 2oqxA1 LYS 469 HG3 0.02 0.15 -0.31 -0.04 1.46 1.28 2oqxA1 LYS 469 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.62 2oqxA1 LYS 469 HD3 0.04 -0.03 -0.07 -0.04 1.68 1.58 2oqxA1 LYS 469 HE2 0.04 0.03 -0.09 -0.04 2.99 2.94 2oqxA1 LYS 469 HE3 0.03 0.04 -0.07 -0.04 2.99 2.95 2oqxA1 GLU 470 H 0.00 0.08 0.13 -0.55 8.60 8.27 2oqxA1 GLU 470 HA -0.01 0.28 0.62 -0.75 4.29 4.43 2oqxA1 GLU 470 HB2 0.01 -0.03 0.10 -0.04 2.09 2.13 2oqxA1 GLU 470 HB3 0.00 -0.04 0.04 -0.04 1.99 1.95 2oqxA1 GLU 470 HG2 -0.00 0.11 -0.05 -0.04 2.34 2.35 2oqxA1 GLU 470 HG3 0.00 -0.05 -0.00 -0.04 2.34 2.25 2oqxA1 VAL 471 H -0.01 0.52 0.12 -0.55 8.24 8.32 2oqxA1 VAL 471 HA -0.00 0.19 0.53 -0.75 4.13 4.09 2oqxA1 VAL 471 HB -0.02 -0.06 0.01 -0.04 2.12 2.01 2oqxA1 VAL 471 HG13 -0.01 -0.00 0.00 -0.04 0.97 0.91 2oqxA1 VAL 471 HG23 -0.04 0.02 -0.32 -0.04 0.95 0.58