============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 92 rings ring int. center anis. iso. TYR 6 0.840 31.577 66.376 -5.687 -99.200 -91.000 TYR 10 0.840 25.563 51.945 -7.895 -99.200 -91.000 HIS 11 0.900 22.603 55.567 -6.257 -99.200 -91.000 PHE 12 1.000 16.179 58.617 -13.765 -99.200 -91.000 TRP 18 1.040 15.001 70.861 -8.917 -99.200 -91.000 TRP6 18 1.020 15.846 71.467 -6.793 -99.200 -91.000 TYR 28 0.840 0.404 49.979 -20.072 -99.200 -91.000 TYR 32 0.840 10.244 47.247 -13.905 -99.200 -91.000 HIS 33 0.900 6.368 53.737 -19.051 -99.200 -91.000 PHE 34 1.000 11.930 58.010 -11.413 -99.200 -91.000 PHE 35 1.000 5.972 58.978 -16.308 -99.200 -91.000 TYR 36 0.840 13.099 62.995 -14.173 -99.200 -91.000 TYR 38 0.840 14.609 68.179 -16.424 -99.200 -91.000 TYR 41 0.840 12.714 76.384 -19.248 -99.200 -91.000 PHE 45 1.000 10.357 74.021 -7.113 -99.200 -91.000 TRP 51 1.040 4.714 65.086 -13.705 -99.200 -91.000 TRP6 51 1.020 3.677 63.014 -13.215 -99.200 -91.000 HIS 53 0.900 8.134 58.643 -19.870 -99.200 -91.000 TYR 57 0.840 13.018 47.210 -22.268 -99.200 -91.000 TRP 62 1.040 16.651 53.772 -15.100 -99.200 -91.000 TRP6 62 1.020 14.307 53.613 -14.826 -99.200 -91.000 HIS 64 0.900 18.070 59.926 -18.768 -99.200 -91.000 TYR 70 0.840 4.551 68.978 -22.730 -99.200 -91.000 TRP 81 1.040 4.539 72.175 -8.848 -99.200 -91.000 TRP6 81 1.020 3.245 73.916 -7.893 -99.200 -91.000 TYR 97 0.840 -0.928 66.621 -14.020 -99.200 -91.000 TRP 112 1.040 -6.328 58.985 -21.668 -99.200 -91.000 TRP6 112 1.020 -7.796 60.734 -21.044 -99.200 -91.000 PHE 120 1.000 10.946 52.759 -25.115 -99.200 -91.000 TRP 124 1.040 2.101 60.339 -20.931 -99.200 -91.000 TRP6 124 1.020 1.088 58.981 -19.282 -99.200 -91.000 HIS 127 0.900 -11.704 64.409 -18.423 -99.200 -91.000 PHE 144 1.000 -7.003 69.348 -2.623 -99.200 -91.000 TRP 151 1.040 -7.717 52.403 -1.617 -99.200 -91.000 TRP6 151 1.020 -6.521 54.396 -1.167 -99.200 -91.000 TRP 158 1.040 -11.369 53.353 -9.756 -99.200 -91.000 TRP6 158 1.020 -9.403 52.036 -9.758 -99.200 -91.000 PHE 173 1.000 -7.799 67.709 2.968 -99.200 -91.000 TYR 175 0.840 -10.856 64.822 -2.728 -99.200 -91.000 PHE 180 1.000 -8.452 56.954 -11.672 -99.200 -91.000 TRP 183 1.040 -11.535 61.612 -9.117 -99.200 -91.000 TRP6 183 1.020 -10.727 59.623 -8.129 -99.200 -91.000 TYR 186 0.840 -15.791 58.861 3.892 -99.200 -91.000 TRP 199 1.040 0.243 64.856 6.993 -99.200 -91.000 TRP6 199 1.020 -0.956 62.866 7.423 -99.200 -91.000 PHE 204 1.000 -4.361 53.687 3.234 -99.200 -91.000 TYR 205 0.840 2.764 51.240 0.877 -99.200 -91.000 TYR 220 0.840 -11.061 43.502 0.434 -99.200 -91.000 HIS 226 0.900 -4.549 48.572 3.479 -99.200 -91.000 PHE 232 1.000 4.558 64.803 9.367 -99.200 -91.000 HIS 235 0.900 13.552 64.582 8.565 -99.200 -91.000 TRP 237 1.040 7.692 62.307 9.381 -99.200 -91.000 TRP6 237 1.020 9.251 62.154 11.155 -99.200 -91.000 TYR 238 0.840 7.135 53.175 7.889 -99.200 -91.000 TYR 243 0.840 -8.883 51.327 3.576 -99.200 -91.000 PHE 250 1.000 -3.714 53.759 8.737 -99.200 -91.000 TYR 267 0.840 8.703 54.606 3.192 -99.200 -91.000 TYR 269 0.840 14.982 56.375 10.945 -99.200 -91.000 PHE 272 1.000 14.180 57.244 1.121 -99.200 -91.000 TYR 273 0.840 10.016 65.632 1.771 -99.200 -91.000 PHE 278 1.000 7.099 50.533 -9.459 -99.200 -91.000 PHE 279 1.000 1.823 44.035 -7.186 -99.200 -91.000 TRP 289 1.040 11.199 54.518 -8.486 -99.200 -91.000 TRP6 289 1.020 13.337 54.752 -9.468 -99.200 -91.000 TRP 291 1.040 14.849 65.267 -4.525 -99.200 -91.000 TRP6 291 1.020 13.881 67.089 -3.362 -99.200 -91.000 TRP 306 1.040 25.056 67.253 -11.608 -99.200 -91.000 TRP6 306 1.020 24.691 65.941 -9.668 -99.200 -91.000 PHE 312 1.000 19.497 50.103 -7.507 -99.200 -91.000 TRP 317 1.040 10.320 42.309 3.409 -99.200 -91.000 TRP6 317 1.020 12.127 42.598 1.905 -99.200 -91.000 TRP 328 1.040 18.394 43.452 0.311 -99.200 -91.000 TRP6 328 1.020 19.837 43.937 2.129 -99.200 -91.000 HIS 357 0.900 44.991 47.586 0.112 -99.200 -91.000 PHE 370 1.000 31.202 45.273 11.875 -99.200 -91.000 PHE 406 1.000 30.477 47.350 16.119 -99.200 -91.000 PHE 423 1.000 29.787 55.559 14.302 -99.200 -91.000 PHE 424 1.000 25.733 48.721 12.563 -99.200 -91.000 PHE 427 1.000 25.208 53.657 23.432 -99.200 -91.000 TYR 434 0.840 23.383 43.551 26.126 -99.200 -91.000 TYR 456 0.840 21.658 62.884 7.764 -99.200 -91.000 PHE 459 1.000 18.637 54.622 19.871 -99.200 -91.000 HIS 477 0.900 31.346 58.175 -8.636 -99.200 -91.000 PHE 483 1.000 19.751 49.792 1.735 -99.200 -91.000 TYR 496 0.840 27.641 67.071 -2.308 -99.200 -91.000 PHE 499 1.000 38.620 61.379 -1.602 -99.200 -91.000 HIS 506 0.900 42.748 54.935 -0.991 -99.200 -91.000 PHE 508 1.000 40.987 53.333 4.582 -99.200 -91.000 PHE 510 1.000 35.141 53.160 12.053 -99.200 -91.000 TRP 525 1.040 30.213 41.230 -5.383 -99.200 -91.000 TRP6 525 1.020 28.935 40.792 -3.443 -99.200 -91.000 PHE 532 1.000 21.458 56.246 -15.870 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1st8A1 GLN 2 HA 0.01 0.13 0.32 -0.75 4.36 4.06 1st8A1 GLN 2 HB2 0.01 -0.08 0.07 -0.04 2.15 2.12 1st8A1 GLN 2 HB3 0.01 -0.01 -0.08 -0.04 2.02 1.90 1st8A1 GLN 2 HG2 0.01 -0.04 0.02 -0.04 2.40 2.35 1st8A1 GLN 2 HG3 0.01 -0.06 -0.00 -0.04 2.39 2.30 1st8A1 GLN 2 HE21 0.01 -0.01 0.00 -0.04 6.97 6.92 1st8A1 GLN 2 HE22 0.01 -0.06 -0.02 -0.04 7.69 7.58 1st8A1 ILE 3 H -0.01 0.71 0.29 -0.55 8.25 8.70 1st8A1 ILE 3 HA 0.00 0.01 0.65 -0.75 4.18 4.10 1st8A1 ILE 3 HB -0.03 0.07 0.14 -0.04 1.89 2.02 1st8A1 ILE 3 HG12 0.02 -0.07 -0.08 -0.04 1.49 1.32 1st8A1 ILE 3 HG13 0.01 0.08 -0.09 -0.04 1.21 1.17 1st8A1 ILE 3 HG23 -0.00 0.00 -0.13 -0.04 0.93 0.76 1st8A1 ILE 3 HD13 0.02 0.03 -0.20 -0.04 0.88 0.70 1st8A1 GLU 4 H -0.00 0.11 0.15 -0.55 8.60 8.31 1st8A1 GLU 4 HA 0.00 0.06 0.60 -0.75 4.29 4.19 1st8A1 GLU 4 HB2 0.00 -0.00 0.11 -0.04 2.09 2.16 1st8A1 GLU 4 HB3 0.01 0.01 0.02 -0.04 1.99 1.99 1st8A1 GLU 4 HG2 0.01 0.05 0.06 -0.04 2.34 2.42 1st8A1 GLU 4 HG3 0.01 -0.02 0.04 -0.04 2.34 2.32 1st8A1 GLN 5 H 0.02 0.10 0.17 -0.55 8.47 8.22 1st8A1 GLN 5 HA 0.10 -0.01 0.38 -0.75 4.36 4.07 1st8A1 GLN 5 HB2 -0.00 0.12 -0.15 -0.04 2.15 2.08 1st8A1 GLN 5 HB3 0.08 -0.06 0.20 -0.04 2.02 2.20 1st8A1 GLN 5 HG2 0.07 -0.08 0.03 -0.04 2.40 2.38 1st8A1 GLN 5 HG3 0.05 0.05 0.01 -0.04 2.39 2.46 1st8A1 GLN 5 HE21 0.30 0.41 0.21 -0.04 6.97 7.85 1st8A1 GLN 5 HE22 0.15 -0.07 0.09 -0.04 7.69 7.82 1st8A1 PRO 6 HA -0.05 0.15 0.32 -0.51 4.44 4.35 1st8A1 PRO 6 HB2 -0.37 -0.05 -0.15 -0.04 2.28 1.67 1st8A1 PRO 6 HB3 -0.17 0.16 -0.11 -0.04 2.02 1.87 1st8A1 PRO 6 HG2 -1.03 -0.03 -0.09 -0.04 2.03 0.84 1st8A1 PRO 6 HG3 -0.35 0.01 -0.10 -0.04 2.03 1.56 1st8A1 PRO 6 HD2 -0.11 -0.02 0.13 -0.04 3.68 3.63 1st8A1 PRO 6 HD3 -0.10 0.39 -0.13 -0.04 3.65 3.76 1st8A1 TYR 7 H 0.01 -0.00 -0.45 -0.55 8.29 7.30 1st8A1 TYR 7 HA 0.13 0.16 0.71 -0.75 4.56 4.81 1st8A1 TYR 7 HB2 0.35 -0.00 -0.04 -0.04 3.06 3.33 1st8A1 TYR 7 HB3 0.29 -0.01 0.07 -0.04 2.98 3.28 1st8A1 TYR 7 HD2 0.06 0.05 -0.07 -0.04 7.15 7.16 1st8A1 TYR 7 HE2 0.02 0.00 -0.09 -0.04 6.85 6.74 1st8A1 ARG 8 H 0.11 0.30 -0.19 -0.55 8.46 8.12 1st8A1 ARG 8 HA -0.37 0.02 0.46 -0.75 4.34 3.69 1st8A1 ARG 8 HB2 -0.20 0.13 0.10 -0.04 1.90 1.89 1st8A1 ARG 8 HB3 -0.41 0.09 0.02 -0.04 1.80 1.46 1st8A1 ARG 8 HG2 -1.06 0.01 -0.02 -0.04 1.67 0.55 1st8A1 ARG 8 HG3 0.10 -0.14 0.04 -0.04 1.67 1.63 1st8A1 ARG 8 HD2 -0.23 -0.00 0.02 -0.04 3.22 2.96 1st8A1 ARG 8 HD3 -0.18 -0.02 0.02 -0.04 3.22 3.00 1st8A1 THR 9 H -0.35 0.11 0.13 -0.55 8.28 7.62 1st8A1 THR 9 HA -0.17 0.15 0.55 -0.75 4.39 4.17 1st8A1 THR 9 HB -0.11 -0.19 0.15 -0.04 4.32 4.14 1st8A1 THR 9 HG23 -0.17 0.05 0.06 -0.04 1.22 1.12 1st8A1 GLY 10 H -0.02 0.06 0.16 -0.55 8.43 8.09 1st8A1 GLY 10 HA2 0.01 0.24 0.74 -0.51 4.01 4.49 1st8A1 GLY 10 HA3 0.14 0.03 0.29 -0.51 4.01 3.96 1st8A1 TYR 11 H -0.16 -0.04 0.06 -0.55 8.29 7.60 1st8A1 TYR 11 HA 0.27 0.20 0.76 -0.75 4.56 5.04 1st8A1 TYR 11 HB2 0.08 0.00 0.14 -0.04 3.06 3.25 1st8A1 TYR 11 HB3 0.08 0.13 -0.13 -0.04 2.98 3.02 1st8A1 TYR 11 HD2 -0.08 0.02 -0.16 -0.04 7.15 6.89 1st8A1 TYR 11 HE2 -0.10 -0.02 -0.08 -0.04 6.85 6.62 1st8A1 HIS 12 H 0.11 0.02 -0.05 -0.55 8.41 7.95 1st8A1 HIS 12 HA 0.27 0.17 0.81 -0.75 4.63 5.12 1st8A1 HIS 12 HB2 -0.10 -0.09 0.05 -0.04 3.26 3.08 1st8A1 HIS 12 HB3 0.02 0.21 0.00 -0.04 3.20 3.39 1st8A1 HIS 12 HD2 0.11 0.24 0.05 -0.04 6.97 7.32 1st8A1 HIS 12 HE1 -0.17 -0.01 -0.17 -0.04 7.75 7.36 1st8A1 PHE 13 H 0.28 0.15 0.04 -0.55 8.34 8.26 1st8A1 PHE 13 HA 0.03 0.12 0.40 -0.75 4.62 4.42 1st8A1 PHE 13 HB2 -0.33 0.02 -0.04 -0.04 3.15 2.77 1st8A1 PHE 13 HB3 -0.29 -0.04 -0.00 -0.04 3.06 2.69 1st8A1 PHE 13 HD2 -0.91 -0.01 -0.36 -0.04 7.28 5.95 1st8A1 PHE 13 HE2 -0.73 -0.03 -0.29 -0.04 7.38 6.29 1st8A1 PHE 13 HZ -0.00 -0.02 -0.31 -0.04 7.32 6.95 1st8A1 GLN 14 H -1.33 0.32 0.10 -0.55 8.47 7.01 1st8A1 GLN 14 HA -0.48 0.07 0.32 -0.75 4.36 3.53 1st8A1 GLN 14 HB2 -0.42 0.15 0.05 -0.04 2.15 1.89 1st8A1 GLN 14 HB3 -0.33 0.01 -0.12 -0.04 2.02 1.54 1st8A1 GLN 14 HG2 -0.66 -0.01 -0.16 -0.04 2.40 1.54 1st8A1 GLN 14 HG3 -0.70 0.17 -0.25 -0.04 2.39 1.58 1st8A1 GLN 14 HE21 -2.09 -0.12 -0.07 -0.04 6.97 4.65 1st8A1 GLN 14 HE22 -1.26 0.16 -0.13 -0.04 7.69 6.42 1st8A1 PRO 15 HA -0.73 0.05 0.44 -0.51 4.44 3.69 1st8A1 PRO 15 HB2 -0.18 0.02 0.04 -0.04 2.28 2.12 1st8A1 PRO 15 HB3 -0.24 -0.05 -0.00 -0.04 2.02 1.68 1st8A1 PRO 15 HG2 -0.03 0.09 -0.21 -0.04 2.03 1.84 1st8A1 PRO 15 HG3 0.14 0.05 -0.19 -0.04 2.03 1.99 1st8A1 PRO 15 HD2 -0.25 0.20 0.05 -0.04 3.68 3.64 1st8A1 PRO 15 HD3 -0.41 0.06 -0.04 -0.04 3.65 3.22 1st8A1 PRO 16 HA -0.30 0.06 0.38 -0.51 4.44 4.08 1st8A1 PRO 16 HB2 -0.13 -0.00 0.03 -0.04 2.28 2.14 1st8A1 PRO 16 HB3 -0.13 -0.01 0.06 -0.04 2.02 1.90 1st8A1 PRO 16 HG2 -0.26 -0.02 0.04 -0.04 2.03 1.75 1st8A1 PRO 16 HG3 -0.38 0.04 0.03 -0.04 2.03 1.69 1st8A1 PRO 16 HD2 -0.40 0.10 0.16 -0.04 3.68 3.50 1st8A1 PRO 16 HD3 -1.26 0.09 0.16 -0.04 3.65 2.60 1st8A1 SER 17 H -0.05 0.18 -0.24 -0.55 8.46 7.82 1st8A1 SER 17 HA 0.07 0.15 0.33 -0.75 4.49 4.28 1st8A1 SER 17 HB2 0.15 0.10 0.18 -0.04 3.95 4.33 1st8A1 SER 17 HB3 0.04 0.09 -0.21 -0.04 3.93 3.80 1st8A1 ASN 18 H 0.24 0.63 0.35 -0.55 8.53 9.21 1st8A1 ASN 18 HA 0.18 -0.04 0.19 -0.75 4.76 4.33 1st8A1 ASN 18 HB2 0.19 0.22 0.14 -0.04 2.88 3.39 1st8A1 ASN 18 HB3 -0.07 0.09 0.31 -0.04 2.79 3.08 1st8A1 ASN 18 HD21 0.06 -0.02 -0.14 -0.04 7.03 6.90 1st8A1 ASN 18 HD22 0.19 0.02 -0.14 -0.04 7.74 7.77 1st8A1 TRP 19 H 0.19 0.46 0.38 -0.55 7.97 8.46 1st8A1 TRP 19 HA 0.14 0.25 0.82 -0.75 4.62 5.07 1st8A1 TRP 19 HB2 0.05 -0.17 -0.40 -0.04 3.23 2.66 1st8A1 TRP 19 HB3 -0.05 0.11 0.11 -0.04 3.23 3.35 1st8A1 TRP 19 HD1 -0.01 -0.08 -0.57 -0.04 7.22 6.52 1st8A1 TRP 19 HE1 0.07 -0.08 -0.30 -0.04 10.20 9.85 1st8A1 TRP 19 HE3 0.11 0.20 -0.34 -0.04 7.59 7.51 1st8A1 TRP 19 HZ2 -0.02 -0.03 -0.11 -0.04 7.44 7.24 1st8A1 TRP 19 HZ3 0.15 -0.01 -0.04 -0.04 7.13 7.19 1st8A1 TRP 19 HH2 0.27 -0.01 -0.05 -0.04 7.19 7.36 1st8A1 MET 20 H -0.54 0.57 0.29 -0.55 8.47 8.25 1st8A1 MET 20 HA 0.10 0.30 0.92 -0.75 4.52 5.08 1st8A1 MET 20 HB2 0.13 -0.01 -0.11 -0.04 2.15 2.12 1st8A1 MET 20 HB3 -0.08 0.09 0.02 -0.04 2.03 2.02 1st8A1 MET 20 HG2 -0.18 0.02 -0.48 -0.04 2.63 1.94 1st8A1 MET 20 HG3 0.07 0.03 -0.14 -0.04 2.56 2.47 1st8A1 MET 20 HE3 -0.01 0.08 -0.38 -0.04 2.10 1.74 1st8A1 ASN 21 H -0.25 0.43 0.04 -0.55 8.53 8.19 1st8A1 ASN 21 HA -2.49 0.21 0.76 -0.75 4.76 2.48 1st8A1 ASN 21 HB2 -2.66 -0.04 0.12 -0.04 2.88 0.26 1st8A1 ASN 21 HB3 -1.48 0.02 -0.07 -0.04 2.79 1.22 1st8A1 ASN 21 HD21 0.01 0.03 0.02 -0.04 7.03 7.05 1st8A1 ASN 21 HD22 -0.40 -0.02 0.08 -0.04 7.74 7.36 1st8A1 ASP 22 H -0.55 0.01 0.11 -0.55 8.40 7.43 1st8A1 ASP 22 HA -0.04 0.10 0.32 -0.75 4.63 4.26 1st8A1 ASP 22 HB2 -0.16 -0.14 0.09 -0.04 2.71 2.45 1st8A1 ASP 22 HB3 -0.10 0.27 0.05 -0.04 2.70 2.88 1st8A1 PRO 23 HA -0.39 0.18 0.68 -0.51 4.44 4.39 1st8A1 PRO 23 HB2 -0.01 0.03 0.00 -0.04 2.28 2.27 1st8A1 PRO 23 HB3 0.19 -0.02 0.01 -0.04 2.02 2.15 1st8A1 PRO 23 HG2 0.02 0.08 0.14 -0.04 2.03 2.23 1st8A1 PRO 23 HG3 0.13 -0.06 -0.17 -0.04 2.03 1.88 1st8A1 PRO 23 HD2 0.04 0.17 0.29 -0.04 3.68 4.14 1st8A1 PRO 23 HD3 0.12 0.05 0.02 -0.04 3.65 3.80 1st8A1 ASN 24 H -0.84 0.87 0.15 -0.55 8.53 8.16 1st8A1 ASN 24 HA -0.47 0.28 1.03 -0.75 4.76 4.85 1st8A1 ASN 24 HB2 -1.59 -0.09 -0.33 -0.04 2.88 0.82 1st8A1 ASN 24 HB3 -2.56 0.02 -0.14 -0.04 2.79 0.07 1st8A1 ASN 24 HD21 -0.32 -0.16 -0.16 -0.04 7.03 6.35 1st8A1 ASN 24 HD22 -0.41 0.38 -0.01 -0.04 7.74 7.67 1st8A1 GLY 25 H -0.19 0.56 0.22 -0.55 8.43 8.48 1st8A1 GLY 25 HA2 0.07 -0.19 0.35 -0.51 4.01 3.74 1st8A1 GLY 25 HA3 0.02 -0.01 0.16 -0.51 4.01 3.67 1st8A1 PRO 26 HA -0.02 0.29 0.53 -0.51 4.44 4.73 1st8A1 PRO 26 HB2 0.22 -0.06 -0.15 -0.04 2.28 2.26 1st8A1 PRO 26 HB3 0.18 0.01 0.04 -0.04 2.02 2.21 1st8A1 PRO 26 HG2 0.30 0.06 -0.15 -0.04 2.03 2.20 1st8A1 PRO 26 HG3 -0.11 0.04 -0.11 -0.04 2.03 1.81 1st8A1 PRO 26 HD2 0.13 0.06 0.02 -0.04 3.68 3.84 1st8A1 PRO 26 HD3 -0.07 0.01 -0.47 -0.04 3.65 3.07 1st8A1 MET 27 H -0.18 0.50 0.38 -0.55 8.47 8.62 1st8A1 MET 27 HA -0.14 0.00 0.41 -0.75 4.52 4.04 1st8A1 MET 27 HB2 0.20 -0.09 0.07 -0.04 2.15 2.29 1st8A1 MET 27 HB3 0.16 0.21 -0.19 -0.04 2.03 2.16 1st8A1 MET 27 HG2 0.29 0.17 -0.16 -0.04 2.63 2.88 1st8A1 MET 27 HG3 0.29 -0.08 -0.39 -0.04 2.56 2.34 1st8A1 MET 27 HE3 0.14 0.02 -0.14 -0.04 2.10 2.08 1st8A1 LEU 28 H 0.24 0.25 0.20 -0.55 8.37 8.51 1st8A1 LEU 28 HA 0.05 0.27 0.88 -0.75 4.35 4.80 1st8A1 LEU 28 HB2 0.17 0.01 -0.01 -0.04 1.64 1.77 1st8A1 LEU 28 HB3 0.19 -0.02 0.22 -0.04 1.64 1.98 1st8A1 LEU 28 HG -0.04 -0.05 -0.32 -0.04 1.64 1.20 1st8A1 LEU 28 HD13 -0.65 0.06 -0.30 -0.04 0.93 -0.00 1st8A1 LEU 28 HD23 -0.06 -0.03 -0.01 -0.04 0.89 0.75 1st8A1 TYR 29 H 0.23 0.86 0.21 -0.55 8.29 9.04 1st8A1 TYR 29 HA 0.10 0.06 0.86 -0.75 4.56 4.83 1st8A1 TYR 29 HB2 0.15 -0.00 -0.21 -0.04 3.06 2.95 1st8A1 TYR 29 HB3 0.24 0.11 0.03 -0.04 2.98 3.32 1st8A1 TYR 29 HD2 0.11 0.02 -0.05 -0.04 7.15 7.19 1st8A1 TYR 29 HE2 0.03 0.00 -0.07 -0.04 6.85 6.77 1st8A1 GLN 30 H -0.34 0.14 0.11 -0.55 8.47 7.83 1st8A1 GLN 30 HA -0.20 0.00 0.36 -0.75 4.36 3.76 1st8A1 GLN 30 HB2 -0.12 0.22 -0.09 -0.04 2.15 2.11 1st8A1 GLN 30 HB3 -0.12 0.00 0.22 -0.04 2.02 2.08 1st8A1 GLN 30 HG2 -1.54 -0.07 -0.06 -0.04 2.40 0.69 1st8A1 GLN 30 HG3 -0.34 0.12 -0.02 -0.04 2.39 2.11 1st8A1 GLN 30 HE21 -0.09 -0.04 0.02 -0.04 6.97 6.82 1st8A1 GLN 30 HE22 -0.10 0.07 0.02 -0.04 7.69 7.64 1st8A1 GLY 31 H -0.07 -0.01 -0.24 -0.55 8.43 7.56 1st8A1 GLY 31 HA2 -0.08 -0.06 0.25 -0.51 4.01 3.61 1st8A1 GLY 31 HA3 -0.00 0.10 0.38 -0.51 4.01 3.98 1st8A1 VAL 32 H 0.02 0.50 -0.46 -0.55 8.24 7.75 1st8A1 VAL 32 HA -0.12 0.19 1.07 -0.75 4.13 4.51 1st8A1 VAL 32 HB 0.12 0.15 0.11 -0.04 2.12 2.47 1st8A1 VAL 32 HG13 -0.38 -0.01 -0.17 -0.04 0.97 0.37 1st8A1 VAL 32 HG23 0.16 0.02 -0.12 -0.04 0.95 0.97 1st8A1 TYR 33 H -0.11 0.81 0.40 -0.55 8.29 8.84 1st8A1 TYR 33 HA 0.08 0.12 0.88 -0.75 4.56 4.89 1st8A1 TYR 33 HB2 -0.24 -0.07 0.12 -0.04 3.06 2.82 1st8A1 TYR 33 HB3 0.14 0.07 -0.06 -0.04 2.98 3.09 1st8A1 TYR 33 HD2 0.08 0.02 -0.28 -0.04 7.15 6.93 1st8A1 TYR 33 HE2 0.13 0.06 -0.16 -0.04 6.85 6.84 1st8A1 HIS 34 H 0.28 0.72 0.42 -0.55 8.41 9.28 1st8A1 HIS 34 HA 0.14 0.23 1.06 -0.75 4.63 5.30 1st8A1 HIS 34 HB2 0.23 -0.05 0.09 -0.04 3.26 3.49 1st8A1 HIS 34 HB3 0.04 0.06 -0.07 -0.04 3.20 3.19 1st8A1 HIS 34 HD2 0.25 -0.04 -0.11 -0.04 6.97 7.03 1st8A1 HIS 34 HE1 0.40 -0.02 -0.50 -0.04 7.75 7.59 1st8A1 PHE 35 H -0.03 0.71 0.33 -0.55 8.34 8.80 1st8A1 PHE 35 HA -0.40 0.14 0.86 -0.75 4.62 4.47 1st8A1 PHE 35 HB2 -0.63 -0.05 -0.20 -0.04 3.15 2.23 1st8A1 PHE 35 HB3 -1.04 -0.04 -0.04 -0.04 3.06 1.90 1st8A1 PHE 35 HD2 -1.74 -0.05 -0.14 -0.04 7.28 5.31 1st8A1 PHE 35 HE2 -1.21 -0.05 -0.15 -0.04 7.38 5.93 1st8A1 PHE 35 HZ -0.62 -0.02 -0.08 -0.04 7.32 6.55 1st8A1 PHE 36 H -0.86 0.42 0.19 -0.55 8.34 7.53 1st8A1 PHE 36 HA -0.46 0.33 0.86 -0.75 4.62 4.59 1st8A1 PHE 36 HB2 -0.77 0.08 -0.20 -0.04 3.15 2.22 1st8A1 PHE 36 HB3 -0.48 -0.05 0.02 -0.04 3.06 2.51 1st8A1 PHE 36 HD2 -0.24 0.13 -0.18 -0.04 7.28 6.95 1st8A1 PHE 36 HE2 -0.54 0.05 -0.14 -0.04 7.38 6.71 1st8A1 PHE 36 HZ -0.06 0.02 -0.15 -0.04 7.32 7.09 1st8A1 TYR 37 H -0.75 0.34 0.19 -0.55 8.29 7.53 1st8A1 TYR 37 HA -0.67 0.15 0.66 -0.75 4.56 3.95 1st8A1 TYR 37 HB2 -0.25 0.16 -0.12 -0.04 3.06 2.80 1st8A1 TYR 37 HB3 -0.65 0.06 -0.21 -0.04 2.98 2.14 1st8A1 TYR 37 HD2 -0.33 0.11 -0.55 -0.04 7.15 6.34 1st8A1 TYR 37 HE2 -0.06 0.04 -0.27 -0.04 6.85 6.52 1st8A1 GLN 38 H -0.24 0.60 0.08 -0.55 8.47 8.36 1st8A1 GLN 38 HA -0.07 0.17 0.46 -0.75 4.36 4.16 1st8A1 GLN 38 HB2 -0.10 -0.21 0.07 -0.04 2.15 1.87 1st8A1 GLN 38 HB3 0.15 -0.00 -0.02 -0.04 2.02 2.12 1st8A1 GLN 38 HG2 -0.21 0.13 -0.00 -0.04 2.40 2.28 1st8A1 GLN 38 HG3 -0.03 -0.13 0.05 -0.04 2.39 2.24 1st8A1 GLN 38 HE21 0.26 0.42 -0.18 -0.04 6.97 7.43 1st8A1 GLN 38 HE22 -0.48 -0.05 -0.30 -0.04 7.69 6.82 1st8A1 TYR 39 H 0.14 0.60 0.50 -0.55 8.29 8.98 1st8A1 TYR 39 HA 0.23 0.32 1.01 -0.75 4.56 5.37 1st8A1 TYR 39 HB2 0.02 0.02 -0.17 -0.04 3.06 2.89 1st8A1 TYR 39 HB3 -0.10 -0.02 0.04 -0.04 2.98 2.85 1st8A1 TYR 39 HD2 0.10 0.03 -0.12 -0.04 7.15 7.12 1st8A1 TYR 39 HE2 0.00 0.14 -0.04 -0.04 6.85 6.91 1st8A1 ASN 40 H -0.20 0.64 0.26 -0.55 8.53 8.68 1st8A1 ASN 40 HA -0.26 0.29 1.05 -0.75 4.76 5.08 1st8A1 ASN 40 HB2 -0.24 -0.06 0.07 -0.04 2.88 2.61 1st8A1 ASN 40 HB3 -0.10 0.09 0.33 -0.04 2.79 3.07 1st8A1 ASN 40 HD21 -0.16 -0.12 -0.19 -0.04 7.03 6.52 1st8A1 ASN 40 HD22 -0.37 0.37 -0.15 -0.04 7.74 7.55 1st8A1 PRO 41 HA -0.50 0.15 0.47 -0.51 4.44 4.05 1st8A1 PRO 41 HB2 -1.08 -0.00 -0.02 -0.04 2.28 1.14 1st8A1 PRO 41 HB3 -0.22 0.03 0.08 -0.04 2.02 1.87 1st8A1 PRO 41 HG2 -0.38 0.02 0.01 -0.04 2.03 1.64 1st8A1 PRO 41 HG3 -0.11 0.05 -0.03 -0.04 2.03 1.90 1st8A1 PRO 41 HD2 -0.55 0.07 0.22 -0.04 3.68 3.38 1st8A1 PRO 41 HD3 -0.27 0.32 0.32 -0.04 3.65 3.98 1st8A1 TYR 42 H -0.32 0.02 -0.33 -0.55 8.29 7.11 1st8A1 TYR 42 HA -0.05 0.29 1.03 -0.75 4.56 5.08 1st8A1 TYR 42 HB2 -0.09 -0.04 -0.00 -0.04 3.06 2.89 1st8A1 TYR 42 HB3 -0.06 -0.01 0.10 -0.04 2.98 2.97 1st8A1 TYR 42 HD2 -0.07 0.02 -0.03 -0.04 7.15 7.04 1st8A1 TYR 42 HE2 -0.05 0.01 -0.03 -0.04 6.85 6.74 1st8A1 ALA 43 H -0.08 0.30 0.02 -0.55 8.40 8.09 1st8A1 ALA 43 HA 0.03 0.17 0.50 -0.75 4.34 4.30 1st8A1 ALA 43 HB3 -0.01 0.03 -0.08 -0.04 1.41 1.31 1st8A1 ALA 44 H 0.06 0.18 0.01 -0.55 8.40 8.11 1st8A1 ALA 44 HA 0.25 0.10 0.47 -0.75 4.34 4.41 1st8A1 ALA 44 HB3 0.10 0.03 -0.32 -0.04 1.41 1.18 1st8A1 THR 45 H 0.02 0.20 -0.56 -0.55 8.28 7.40 1st8A1 THR 45 HA 0.10 0.14 0.63 -0.75 4.39 4.51 1st8A1 THR 45 HB -0.14 -0.05 0.09 -0.04 4.32 4.18 1st8A1 THR 45 HG23 0.02 -0.02 -0.25 -0.04 1.22 0.93 1st8A1 PHE 46 H -0.93 0.07 0.06 -0.55 8.34 6.98 1st8A1 PHE 46 HA -1.46 0.09 0.37 -0.75 4.62 2.87 1st8A1 PHE 46 HB2 -1.06 -0.01 0.06 -0.04 3.15 2.09 1st8A1 PHE 46 HB3 -0.47 -0.02 -0.03 -0.04 3.06 2.50 1st8A1 PHE 46 HD2 -0.22 -0.03 -0.13 -0.04 7.28 6.86 1st8A1 PHE 46 HE2 -0.01 -0.01 -0.07 -0.04 7.38 7.25 1st8A1 PHE 46 HZ -0.19 -0.01 -0.05 -0.04 7.32 7.03 1st8A1 GLY 47 H -1.20 0.23 0.09 -0.55 8.43 7.00 1st8A1 GLY 47 HA2 -0.22 0.15 0.67 -0.51 4.01 4.11 1st8A1 GLY 47 HA3 -0.27 0.02 0.23 -0.51 4.01 3.49 1st8A1 ASP 48 H -0.10 0.13 0.12 -0.55 8.40 8.01 1st8A1 ASP 48 HA -0.00 0.09 0.45 -0.75 4.63 4.42 1st8A1 ASP 48 HB2 -0.04 -0.02 0.09 -0.04 2.71 2.70 1st8A1 ASP 48 HB3 -0.01 0.08 0.10 -0.04 2.70 2.82 1st8A1 VAL 49 H -0.06 -0.02 -0.21 -0.55 8.24 7.40 1st8A1 VAL 49 HA -0.05 0.40 1.11 -0.75 4.13 4.84 1st8A1 VAL 49 HB 0.19 -0.11 0.16 -0.04 2.12 2.32 1st8A1 VAL 49 HG13 0.08 0.02 -0.13 -0.04 0.97 0.89 1st8A1 VAL 49 HG23 0.01 0.01 -0.08 -0.04 0.95 0.85 1st8A1 ILE 50 H -0.05 0.25 0.18 -0.55 8.25 8.08 1st8A1 ILE 50 HA -0.05 0.30 1.02 -0.75 4.18 4.70 1st8A1 ILE 50 HB 0.30 -0.05 0.04 -0.04 1.89 2.14 1st8A1 ILE 50 HG12 -0.36 0.10 -0.27 -0.04 1.49 0.93 1st8A1 ILE 50 HG13 -0.24 -0.06 -0.08 -0.04 1.21 0.79 1st8A1 ILE 50 HG23 0.26 0.02 -0.11 -0.04 0.93 1.06 1st8A1 ILE 50 HD13 -0.34 -0.02 -0.15 -0.04 0.88 0.32 1st8A1 ILE 51 H 0.07 0.72 0.45 -0.55 8.25 8.95 1st8A1 ILE 51 HA 0.10 0.17 1.04 -0.75 4.18 4.75 1st8A1 ILE 51 HB 0.11 0.14 0.20 -0.04 1.89 2.30 1st8A1 ILE 51 HG12 0.08 0.08 0.03 -0.04 1.49 1.64 1st8A1 ILE 51 HG13 0.15 -0.01 -0.38 -0.04 1.21 0.93 1st8A1 ILE 51 HG23 0.03 -0.03 -0.19 -0.04 0.93 0.71 1st8A1 ILE 51 HD13 0.05 -0.01 -0.09 -0.04 0.88 0.79 1st8A1 TRP 52 H 0.19 0.68 0.32 -0.55 7.97 8.61 1st8A1 TRP 52 HA -0.25 0.22 0.78 -0.75 4.62 4.62 1st8A1 TRP 52 HB2 -0.36 -0.19 0.29 -0.04 3.23 2.93 1st8A1 TRP 52 HB3 -0.32 0.08 0.02 -0.04 3.23 2.98 1st8A1 TRP 52 HD1 -0.22 0.04 -0.27 -0.04 7.22 6.72 1st8A1 TRP 52 HE1 -0.16 0.44 -0.45 -0.04 10.20 9.99 1st8A1 TRP 52 HE3 -1.09 0.04 -0.19 -0.04 7.59 6.30 1st8A1 TRP 52 HZ2 -0.09 0.02 -0.26 -0.04 7.44 7.08 1st8A1 TRP 52 HZ3 -1.02 0.04 -0.34 -0.04 7.13 5.78 1st8A1 TRP 52 HH2 -0.26 -0.02 -0.42 -0.04 7.19 6.44 1st8A1 GLY 53 H -0.65 0.75 0.35 -0.55 8.43 8.32 1st8A1 GLY 53 HA2 -0.33 0.05 0.55 -0.51 4.01 3.76 1st8A1 GLY 53 HA3 -1.36 0.07 0.28 -0.51 4.01 2.48 1st8A1 HIS 54 H -0.04 0.27 0.06 -0.55 8.41 8.15 1st8A1 HIS 54 HA -0.35 0.29 0.92 -0.75 4.63 4.73 1st8A1 HIS 54 HB2 0.11 -0.10 -0.27 -0.04 3.26 2.97 1st8A1 HIS 54 HB3 0.04 0.14 -0.10 -0.04 3.20 3.23 1st8A1 HIS 54 HD2 -0.89 0.14 0.13 -0.04 6.97 6.30 1st8A1 HIS 54 HE1 0.51 0.35 -0.09 -0.04 7.75 8.48 1st8A1 ALA 55 H -0.07 0.72 0.37 -0.55 8.40 8.88 1st8A1 ALA 55 HA -0.08 0.20 0.86 -0.75 4.34 4.57 1st8A1 ALA 55 HB3 0.24 -0.03 -0.11 -0.04 1.41 1.47 1st8A1 VAL 56 H -0.12 0.46 0.37 -0.55 8.24 8.40 1st8A1 VAL 56 HA -0.08 0.38 1.18 -0.75 4.13 4.86 1st8A1 VAL 56 HB -0.62 -0.02 0.05 -0.04 2.12 1.49 1st8A1 VAL 56 HG13 -0.52 -0.00 -0.15 -0.04 0.97 0.26 1st8A1 VAL 56 HG23 -1.21 -0.02 -0.02 -0.04 0.95 -0.34 1st8A1 SER 57 H -0.41 0.64 0.38 -0.55 8.46 8.52 1st8A1 SER 57 HA -0.66 0.16 0.75 -0.75 4.49 3.98 1st8A1 SER 57 HB2 -2.25 0.22 -0.17 -0.04 3.95 1.70 1st8A1 SER 57 HB3 -1.82 0.01 -0.08 -0.04 3.93 2.00 1st8A1 TYR 58 H -0.25 0.20 0.25 -0.55 8.29 7.95 1st8A1 TYR 58 HA -0.00 0.27 0.97 -0.75 4.56 5.05 1st8A1 TYR 58 HB2 -0.09 -0.03 0.11 -0.04 3.06 3.01 1st8A1 TYR 58 HB3 -0.03 0.04 0.17 -0.04 2.98 3.12 1st8A1 TYR 58 HD2 -0.05 0.11 0.06 -0.04 7.15 7.23 1st8A1 TYR 58 HE2 0.07 0.03 -0.06 -0.04 6.85 6.85 1st8A1 ASP 59 H -0.25 -0.03 0.11 -0.55 8.40 7.69 1st8A1 ASP 59 HA -0.01 0.28 0.87 -0.75 4.63 5.01 1st8A1 ASP 59 HB2 -0.09 0.04 0.15 -0.04 2.71 2.77 1st8A1 ASP 59 HB3 -0.03 0.11 -0.09 -0.04 2.70 2.64 1st8A1 LEU 60 H -0.58 0.06 -0.08 -0.55 8.37 7.22 1st8A1 LEU 60 HA -0.46 0.08 0.17 -0.75 4.35 3.38 1st8A1 LEU 60 HB2 -0.37 0.24 -0.03 -0.04 1.64 1.44 1st8A1 LEU 60 HB3 -0.34 0.04 0.09 -0.04 1.64 1.39 1st8A1 LEU 60 HG -1.41 -0.07 -0.33 -0.04 1.64 -0.22 1st8A1 LEU 60 HD13 -0.39 -0.01 -0.16 -0.04 0.93 0.33 1st8A1 LEU 60 HD23 0.08 0.02 -0.11 -0.04 0.89 0.84 1st8A1 VAL 61 H -0.35 -0.19 -0.66 -0.55 8.24 6.49 1st8A1 VAL 61 HA 0.15 0.30 0.86 -0.75 4.13 4.69 1st8A1 VAL 61 HB -0.09 -0.12 -0.01 -0.04 2.12 1.86 1st8A1 VAL 61 HG13 0.06 0.02 -0.14 -0.04 0.97 0.86 1st8A1 VAL 61 HG23 0.11 0.09 -0.30 -0.04 0.95 0.81 1st8A1 ASN 62 H -0.35 -0.09 0.08 -0.55 8.53 7.63 1st8A1 ASN 62 HA -0.36 0.29 0.85 -0.75 4.76 4.78 1st8A1 ASN 62 HB2 -0.21 -0.13 0.16 -0.04 2.88 2.65 1st8A1 ASN 62 HB3 -0.20 0.11 0.10 -0.04 2.79 2.76 1st8A1 ASN 62 HD21 -0.09 0.11 -0.02 -0.04 7.03 6.99 1st8A1 ASN 62 HD22 -0.12 -0.09 0.05 -0.04 7.74 7.54 1st8A1 TRP 63 H -0.41 0.63 0.33 -0.55 7.97 7.97 1st8A1 TRP 63 HA -0.20 0.27 1.18 -0.75 4.62 5.12 1st8A1 TRP 63 HB2 -0.11 0.02 -0.08 -0.04 3.23 3.03 1st8A1 TRP 63 HB3 -0.02 -0.00 -0.12 -0.04 3.23 3.04 1st8A1 TRP 63 HD1 -0.24 0.20 -0.34 -0.04 7.22 6.80 1st8A1 TRP 63 HE1 0.08 0.24 -0.44 -0.04 10.20 10.04 1st8A1 TRP 63 HE3 -0.11 0.02 -0.51 -0.04 7.59 6.94 1st8A1 TRP 63 HZ2 0.26 0.08 -0.14 -0.04 7.44 7.59 1st8A1 TRP 63 HZ3 -0.09 0.14 -0.38 -0.04 7.13 6.76 1st8A1 TRP 63 HH2 0.21 0.00 -0.29 -0.04 7.19 7.07 1st8A1 ILE 64 H 0.01 0.56 0.33 -0.55 8.25 8.61 1st8A1 ILE 64 HA -0.06 0.23 1.01 -0.75 4.18 4.61 1st8A1 ILE 64 HB -0.36 -0.05 0.16 -0.04 1.89 1.60 1st8A1 ILE 64 HG12 -0.04 0.00 -0.09 -0.04 1.49 1.31 1st8A1 ILE 64 HG13 -0.15 -0.04 -0.27 -0.04 1.21 0.71 1st8A1 ILE 64 HG23 -0.08 0.00 -0.21 -0.04 0.93 0.60 1st8A1 ILE 64 HD13 -0.05 -0.01 -0.09 -0.04 0.88 0.69 1st8A1 HIS 65 H 0.01 0.71 0.33 -0.55 8.41 8.92 1st8A1 HIS 65 HA 0.09 0.12 0.75 -0.75 4.63 4.83 1st8A1 HIS 65 HB2 0.04 -0.13 0.17 -0.04 3.26 3.30 1st8A1 HIS 65 HB3 0.02 0.09 0.04 -0.04 3.20 3.31 1st8A1 HIS 65 HD2 0.05 -0.04 -0.22 -0.04 6.97 6.71 1st8A1 HIS 65 HE1 -0.82 0.04 -0.23 -0.04 7.75 6.70 1st8A1 LEU 66 H 0.06 0.69 0.39 -0.55 8.37 8.95 1st8A1 LEU 66 HA 0.05 0.22 0.76 -0.75 4.35 4.63 1st8A1 LEU 66 HB2 -0.09 0.11 -0.08 -0.04 1.64 1.55 1st8A1 LEU 66 HB3 0.07 -0.10 0.12 -0.04 1.64 1.69 1st8A1 LEU 66 HG -0.27 0.02 -0.18 -0.04 1.64 1.17 1st8A1 LEU 66 HD13 -0.49 -0.03 -0.15 -0.04 0.93 0.22 1st8A1 LEU 66 HD23 -0.06 -0.01 -0.13 -0.04 0.89 0.66 1st8A1 ASP 67 H 0.11 0.11 0.14 -0.55 8.40 8.21 1st8A1 ASP 67 HA 0.04 0.04 0.60 -0.75 4.63 4.56 1st8A1 ASP 67 HB2 0.12 0.01 0.08 -0.04 2.71 2.88 1st8A1 ASP 67 HB3 0.06 0.09 0.06 -0.04 2.70 2.87 1st8A1 PRO 68 HA 0.07 0.04 0.49 -0.51 4.44 4.53 1st8A1 PRO 68 HB2 0.15 -0.02 -0.16 -0.04 2.28 2.21 1st8A1 PRO 68 HB3 0.04 0.02 -0.07 -0.04 2.02 1.96 1st8A1 PRO 68 HG2 -0.05 -0.00 0.02 -0.04 2.03 1.95 1st8A1 PRO 68 HG3 0.01 0.01 0.01 -0.04 2.03 2.02 1st8A1 PRO 68 HD2 0.00 -0.00 0.23 -0.04 3.68 3.87 1st8A1 PRO 68 HD3 -0.02 0.14 0.16 -0.04 3.65 3.89 1st8A1 ALA 69 H 0.11 0.31 0.12 -0.55 8.40 8.39 1st8A1 ALA 69 HA 0.17 0.26 0.71 -0.75 4.34 4.73 1st8A1 ALA 69 HB3 -0.33 -0.01 -0.03 -0.04 1.41 1.00 1st8A1 ILE 70 H -0.16 0.20 0.09 -0.55 8.25 7.83 1st8A1 ILE 70 HA -0.66 0.19 0.89 -0.75 4.18 3.85 1st8A1 ILE 70 HB -1.38 -0.04 0.03 -0.04 1.89 0.46 1st8A1 ILE 70 HG12 -0.94 0.09 -0.29 -0.04 1.49 0.30 1st8A1 ILE 70 HG13 -1.24 -0.06 -0.48 -0.04 1.21 -0.61 1st8A1 ILE 70 HG23 -1.39 -0.00 -0.25 -0.04 0.93 -0.75 1st8A1 ILE 70 HD13 -1.99 -0.00 -0.25 -0.04 0.88 -1.40 1st8A1 TYR 71 H -0.88 0.33 0.07 -0.55 8.29 7.26 1st8A1 TYR 71 HA -0.15 0.13 0.68 -0.75 4.56 4.47 1st8A1 TYR 71 HB2 -0.06 0.07 -0.05 -0.04 3.06 2.97 1st8A1 TYR 71 HB3 -0.07 0.01 -0.15 -0.04 2.98 2.73 1st8A1 TYR 71 HD2 -0.06 0.06 -0.47 -0.04 7.15 6.64 1st8A1 TYR 71 HE2 -0.02 0.10 -0.12 -0.04 6.85 6.77 1st8A1 PRO 72 HA -0.09 -0.13 0.29 -0.51 4.44 4.01 1st8A1 PRO 72 HB2 -0.03 0.01 -0.01 -0.04 2.28 2.21 1st8A1 PRO 72 HB3 -0.08 0.39 0.08 -0.04 2.02 2.36 1st8A1 PRO 72 HG2 0.04 -0.02 0.04 -0.04 2.03 2.06 1st8A1 PRO 72 HG3 -0.03 0.08 -0.05 -0.04 2.03 1.99 1st8A1 PRO 72 HD2 0.07 0.07 0.15 -0.04 3.68 3.92 1st8A1 PRO 72 HD3 -0.06 0.11 0.09 -0.04 3.65 3.75 1st8A1 THR 73 H -0.08 -0.15 0.17 -0.55 8.28 7.67 1st8A1 THR 73 HA 0.00 0.19 0.73 -0.75 4.39 4.56 1st8A1 THR 73 HB -0.05 -0.05 0.13 -0.04 4.32 4.31 1st8A1 THR 73 HG23 -0.09 0.11 -0.19 -0.04 1.22 1.01 1st8A1 GLN 74 H -0.06 -0.02 0.11 -0.55 8.47 7.95 1st8A1 GLN 74 HA -0.04 0.28 0.77 -0.75 4.36 4.62 1st8A1 GLN 74 HB2 -0.04 -0.05 0.15 -0.04 2.15 2.17 1st8A1 GLN 74 HB3 -0.05 0.17 -0.07 -0.04 2.02 2.03 1st8A1 GLN 74 HG2 -0.07 -0.04 -0.08 -0.04 2.40 2.18 1st8A1 GLN 74 HG3 -0.05 -0.18 -0.17 -0.04 2.39 1.95 1st8A1 GLN 74 HE21 -0.04 0.18 -0.15 -0.04 6.97 6.92 1st8A1 GLN 74 HE22 -0.05 -0.02 -0.04 -0.04 7.69 7.54 1st8A1 GLU 75 H -0.03 0.27 0.16 -0.55 8.60 8.45 1st8A1 GLU 75 HA -0.04 0.08 0.49 -0.75 4.29 4.06 1st8A1 GLU 75 HB2 -0.02 0.06 0.18 -0.04 2.09 2.26 1st8A1 GLU 75 HB3 -0.02 0.10 0.14 -0.04 1.99 2.16 1st8A1 GLU 75 HG2 -0.02 -0.06 0.14 -0.04 2.34 2.36 1st8A1 GLU 75 HG3 -0.02 0.08 0.05 -0.04 2.34 2.41 1st8A1 ALA 76 H -0.04 0.16 -0.25 -0.55 8.40 7.72 1st8A1 ALA 76 HA -0.05 0.06 0.31 -0.75 4.34 3.91 1st8A1 ALA 76 HB3 -0.06 0.07 -0.22 -0.04 1.41 1.16 1st8A1 ASP 77 H -0.07 0.35 -0.62 -0.55 8.40 7.51 1st8A1 ASP 77 HA -0.12 0.12 0.37 -0.75 4.63 4.24 1st8A1 ASP 77 HB2 -0.03 0.13 0.12 -0.04 2.71 2.89 1st8A1 ASP 77 HB3 -0.00 0.06 -0.23 -0.04 2.70 2.49 1st8A1 SER 78 H -0.08 0.19 0.07 -0.55 8.46 8.10 1st8A1 SER 78 HA -0.06 -0.02 0.29 -0.75 4.49 3.94 1st8A1 SER 78 HB2 -0.04 0.01 -0.01 -0.04 3.95 3.86 1st8A1 SER 78 HB3 -0.04 -0.04 0.01 -0.04 3.93 3.82 1st8A1 LYS 79 H -0.15 0.58 -0.10 -0.55 8.42 8.20 1st8A1 LYS 79 HA -0.09 0.13 0.83 -0.75 4.32 4.43 1st8A1 LYS 79 HB2 -0.17 0.11 -0.03 -0.04 1.87 1.74 1st8A1 LYS 79 HB3 -0.12 -0.02 0.07 -0.04 1.79 1.69 1st8A1 LYS 79 HG2 -0.05 -0.02 -0.01 -0.04 1.46 1.34 1st8A1 LYS 79 HG3 -0.06 -0.12 -0.20 -0.04 1.46 1.04 1st8A1 LYS 79 HD2 -0.03 0.15 -0.02 -0.04 1.69 1.75 1st8A1 LYS 79 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.58 1st8A1 LYS 79 HE2 -0.02 0.04 0.03 -0.04 2.99 2.99 1st8A1 LYS 79 HE3 0.00 -0.02 -0.06 -0.04 2.99 2.87 1st8A1 SER 80 H -0.28 0.30 0.00 -0.55 8.46 7.93 1st8A1 SER 80 HA -0.22 0.07 0.45 -0.75 4.49 4.04 1st8A1 SER 80 HB2 -0.91 -0.09 -0.28 -0.04 3.95 2.63 1st8A1 SER 80 HB3 -1.09 -0.04 -0.05 -0.04 3.93 2.70 1st8A1 CYS 81 H -0.16 0.75 0.28 -0.55 8.50 8.83 1st8A1 CYS 81 HA -0.06 0.10 0.93 -0.75 4.58 4.80 1st8A1 CYS 81 HB2 -0.09 0.02 0.20 -0.04 2.97 3.07 1st8A1 CYS 81 HB3 -0.57 0.02 -0.08 -0.04 2.97 2.31 1st8A1 TRP 82 H 0.17 0.58 0.21 -0.55 7.97 8.39 1st8A1 TRP 82 HA 0.18 0.10 0.67 -0.75 4.62 4.82 1st8A1 TRP 82 HB2 0.15 0.15 0.09 -0.04 3.23 3.58 1st8A1 TRP 82 HB3 0.14 -0.21 0.18 -0.04 3.23 3.30 1st8A1 TRP 82 HD1 0.14 0.05 -0.17 -0.04 7.22 7.21 1st8A1 TRP 82 HE1 0.09 0.03 -0.07 -0.04 10.20 10.21 1st8A1 TRP 82 HE3 0.10 0.01 -0.18 -0.04 7.59 7.48 1st8A1 TRP 82 HZ2 0.12 0.04 -0.05 -0.04 7.44 7.51 1st8A1 TRP 82 HZ3 0.08 0.02 -0.13 -0.04 7.13 7.06 1st8A1 TRP 82 HH2 0.09 0.01 -0.07 -0.04 7.19 7.18 1st8A1 SER 83 H 0.30 0.02 0.15 -0.55 8.46 8.38 1st8A1 SER 83 HA 0.02 0.10 0.31 -0.75 4.49 4.17 1st8A1 SER 83 HB2 0.09 -0.11 0.14 -0.04 3.95 4.03 1st8A1 SER 83 HB3 0.01 0.16 0.10 -0.04 3.93 4.16 1st8A1 GLY 84 H -0.01 0.26 0.29 -0.55 8.43 8.42 1st8A1 GLY 84 HA2 0.19 0.14 0.65 -0.51 4.01 4.48 1st8A1 GLY 84 HA3 0.49 0.14 0.59 -0.51 4.01 4.72 1st8A1 SER 85 H 0.18 0.53 0.35 -0.55 8.46 8.97 1st8A1 SER 85 HA 0.13 -0.02 1.05 -0.75 4.49 4.89 1st8A1 SER 85 HB2 0.16 0.06 -0.48 -0.04 3.95 3.65 1st8A1 SER 85 HB3 0.18 -0.02 0.09 -0.04 3.93 4.14 1st8A1 ALA 86 H 0.16 0.20 0.20 -0.55 8.40 8.41 1st8A1 ALA 86 HA 0.12 0.31 1.01 -0.75 4.34 5.03 1st8A1 ALA 86 HB3 0.14 0.04 -0.08 -0.04 1.41 1.46 1st8A1 THR 87 H 0.09 0.74 0.38 -0.55 8.28 8.95 1st8A1 THR 87 HA 0.18 0.13 0.95 -0.75 4.39 4.89 1st8A1 THR 87 HB -0.10 0.04 0.17 -0.04 4.32 4.39 1st8A1 THR 87 HG23 -0.13 0.01 -0.15 -0.04 1.22 0.91 1st8A1 ILE 88 H 0.17 0.16 0.14 -0.55 8.25 8.17 1st8A1 ILE 88 HA 0.01 0.16 0.77 -0.75 4.18 4.36 1st8A1 ILE 88 HB 0.21 -0.05 0.19 -0.04 1.89 2.20 1st8A1 ILE 88 HG12 0.11 0.04 -0.10 -0.04 1.49 1.49 1st8A1 ILE 88 HG13 0.17 -0.05 -0.08 -0.04 1.21 1.22 1st8A1 ILE 88 HG23 0.21 -0.00 -0.22 -0.04 0.93 0.88 1st8A1 ILE 88 HD13 0.31 -0.02 0.05 -0.04 0.88 1.19 1st8A1 LEU 89 H -0.12 0.67 0.29 -0.55 8.37 8.66 1st8A1 LEU 89 HA 0.16 0.09 0.54 -0.75 4.35 4.38 1st8A1 LEU 89 HB2 -0.15 0.01 0.06 -0.04 1.64 1.52 1st8A1 LEU 89 HB3 -0.06 0.02 0.07 -0.04 1.64 1.63 1st8A1 LEU 89 HG -0.55 0.14 0.11 -0.04 1.64 1.30 1st8A1 LEU 89 HD13 -0.63 -0.01 -0.05 -0.04 0.93 0.19 1st8A1 LEU 89 HD23 -1.58 -0.03 -0.16 -0.04 0.89 -0.93 1st8A1 PRO 90 HA 0.11 -0.03 0.46 -0.51 4.44 4.47 1st8A1 PRO 90 HB2 0.10 0.05 0.06 -0.04 2.28 2.44 1st8A1 PRO 90 HB3 0.08 0.01 0.11 -0.04 2.02 2.18 1st8A1 PRO 90 HG2 0.13 0.06 0.08 -0.04 2.03 2.27 1st8A1 PRO 90 HG3 0.15 0.03 0.11 -0.04 2.03 2.28 1st8A1 PRO 90 HD2 0.44 0.12 0.19 -0.04 3.68 4.39 1st8A1 PRO 90 HD3 0.55 0.16 0.22 -0.04 3.65 4.53 1st8A1 GLY 91 H 0.07 0.11 0.20 -0.55 8.43 8.27 1st8A1 GLY 91 HA2 0.04 -0.02 0.33 -0.51 4.01 3.85 1st8A1 GLY 91 HA3 0.02 0.21 0.77 -0.51 4.01 4.50 1st8A1 ASN 92 H 0.09 0.10 -0.01 -0.55 8.53 8.16 1st8A1 ASN 92 HA 0.17 0.01 0.24 -0.75 4.76 4.43 1st8A1 ASN 92 HB2 0.08 -0.12 -0.21 -0.04 2.88 2.59 1st8A1 ASN 92 HB3 0.11 0.16 0.18 -0.04 2.79 3.20 1st8A1 ASN 92 HD21 -0.22 -0.07 0.05 -0.04 7.03 6.75 1st8A1 ASN 92 HD22 0.02 0.04 0.06 -0.04 7.74 7.82 1st8A1 ILE 93 H 0.03 0.40 -0.13 -0.55 8.25 8.00 1st8A1 ILE 93 HA -0.04 0.25 0.94 -0.75 4.18 4.57 1st8A1 ILE 93 HB -0.07 0.04 -0.17 -0.04 1.89 1.66 1st8A1 ILE 93 HG12 -0.31 -0.06 -0.11 -0.04 1.49 0.97 1st8A1 ILE 93 HG13 -0.14 0.07 -0.41 -0.04 1.21 0.69 1st8A1 ILE 93 HG23 -0.14 -0.02 -0.07 -0.04 0.93 0.66 1st8A1 ILE 93 HD13 -0.01 0.00 0.01 -0.04 0.88 0.84 1st8A1 PRO 94 HA -0.06 0.07 0.71 -0.51 4.44 4.66 1st8A1 PRO 94 HB2 0.01 0.06 -0.07 -0.04 2.28 2.24 1st8A1 PRO 94 HB3 -0.24 -0.02 -0.01 -0.04 2.02 1.71 1st8A1 PRO 94 HG2 -0.40 0.02 0.17 -0.04 2.03 1.78 1st8A1 PRO 94 HG3 -0.85 0.05 0.03 -0.04 2.03 1.23 1st8A1 PRO 94 HD2 -0.33 0.11 0.25 -0.04 3.68 3.67 1st8A1 PRO 94 HD3 -0.79 0.13 0.00 -0.04 3.65 2.95 1st8A1 ALA 95 H -0.07 0.79 0.48 -0.55 8.40 9.06 1st8A1 ALA 95 HA 0.20 0.21 1.02 -0.75 4.34 5.02 1st8A1 ALA 95 HB3 -0.19 -0.01 0.08 -0.04 1.41 1.26 1st8A1 MET 96 H 0.28 0.83 0.40 -0.55 8.47 9.43 1st8A1 MET 96 HA 0.08 0.27 1.04 -0.75 4.52 5.15 1st8A1 MET 96 HB2 -0.08 -0.00 -0.13 -0.04 2.15 1.89 1st8A1 MET 96 HB3 -0.22 -0.10 -0.00 -0.04 2.03 1.67 1st8A1 MET 96 HG2 -1.13 -0.03 -0.25 -0.04 2.63 1.17 1st8A1 MET 96 HG3 -0.33 0.03 -0.31 -0.04 2.56 1.90 1st8A1 MET 96 HE3 -0.63 0.03 -0.21 -0.04 2.10 1.25 1st8A1 LEU 97 H 0.10 0.60 0.32 -0.55 8.37 8.84 1st8A1 LEU 97 HA -0.09 0.36 1.07 -0.75 4.35 4.93 1st8A1 LEU 97 HB2 -0.04 0.05 0.14 -0.04 1.64 1.74 1st8A1 LEU 97 HB3 -0.23 -0.04 -0.00 -0.04 1.64 1.32 1st8A1 LEU 97 HG 0.14 -0.03 -0.18 -0.04 1.64 1.52 1st8A1 LEU 97 HD13 -0.58 0.00 -0.12 -0.04 0.93 0.19 1st8A1 LEU 97 HD23 -0.18 0.02 -0.11 -0.04 0.89 0.59 1st8A1 TYR 98 H -0.44 0.53 0.33 -0.55 8.29 8.16 1st8A1 TYR 98 HA 0.08 0.20 0.94 -0.75 4.56 5.02 1st8A1 TYR 98 HB2 0.24 0.33 -0.16 -0.04 3.06 3.43 1st8A1 TYR 98 HB3 -0.12 -0.05 -0.41 -0.04 2.98 2.36 1st8A1 TYR 98 HD2 -0.29 0.12 -0.47 -0.04 7.15 6.47 1st8A1 TYR 98 HE2 -0.31 -0.01 -0.27 -0.04 6.85 6.22 1st8A1 THR 99 H 0.28 0.62 0.14 -0.55 8.28 8.78 1st8A1 THR 99 HA -0.06 0.24 0.91 -0.75 4.39 4.72 1st8A1 THR 99 HB 0.34 -0.08 0.17 -0.04 4.32 4.70 1st8A1 THR 99 HG23 0.27 0.02 -0.08 -0.04 1.22 1.39 1st8A1 GLY 100 H -0.10 0.76 0.55 -0.55 8.43 9.09 1st8A1 GLY 100 HA2 -0.06 0.16 1.11 -0.51 4.01 4.71 1st8A1 GLY 100 HA3 -0.09 0.08 0.50 -0.51 4.01 3.99 1st8A1 SER 101 H -0.45 0.58 0.27 -0.55 8.46 8.32 1st8A1 SER 101 HA -0.17 0.23 0.68 -0.75 4.49 4.48 1st8A1 SER 101 HB2 -1.79 -0.00 -0.07 -0.04 3.95 2.05 1st8A1 SER 101 HB3 -0.65 -0.10 0.05 -0.04 3.93 3.19 1st8A1 ASP 102 H -0.05 0.54 0.12 -0.55 8.40 8.45 1st8A1 ASP 102 HA -0.08 0.11 0.51 -0.75 4.63 4.42 1st8A1 ASP 102 HB2 -0.04 -0.05 0.19 -0.04 2.71 2.77 1st8A1 ASP 102 HB3 -0.04 0.13 0.07 -0.04 2.70 2.81 1st8A1 SER 103 H -0.04 0.30 0.25 -0.55 8.46 8.42 1st8A1 SER 103 HA -0.03 0.13 0.42 -0.75 4.49 4.25 1st8A1 SER 103 HB2 -0.02 0.04 0.09 -0.04 3.95 4.02 1st8A1 SER 103 HB3 -0.03 0.01 0.18 -0.04 3.93 4.06 1st8A1 LYS 104 H -0.01 0.04 -0.32 -0.55 8.42 7.57 1st8A1 LYS 104 HA 0.00 0.19 0.66 -0.75 4.32 4.42 1st8A1 LYS 104 HB2 0.00 -0.04 0.02 -0.04 1.87 1.81 1st8A1 LYS 104 HB3 0.01 0.04 0.14 -0.04 1.79 1.94 1st8A1 LYS 104 HG2 -0.00 0.05 -0.01 -0.04 1.46 1.45 1st8A1 LYS 104 HG3 -0.01 -0.07 -0.05 -0.04 1.46 1.29 1st8A1 LYS 104 HD2 -0.00 0.01 0.00 -0.04 1.69 1.66 1st8A1 LYS 104 HD3 0.00 0.01 0.01 -0.04 1.68 1.67 1st8A1 LYS 104 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 1st8A1 LYS 104 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.92 1st8A1 SER 105 H -0.00 0.53 -0.54 -0.55 8.46 7.90 1st8A1 SER 105 HA 0.02 0.12 0.21 -0.75 4.49 4.08 1st8A1 SER 105 HB2 0.05 0.18 -0.14 -0.04 3.95 4.00 1st8A1 SER 105 HB3 0.09 -0.05 0.16 -0.04 3.93 4.09 1st8A1 ARG 106 H 0.03 -0.10 -0.33 -0.55 8.46 7.50 1st8A1 ARG 106 HA 0.11 0.26 0.98 -0.75 4.34 4.93 1st8A1 ARG 106 HB2 0.07 0.10 0.13 -0.04 1.90 2.16 1st8A1 ARG 106 HB3 0.05 -0.00 0.00 -0.04 1.80 1.81 1st8A1 ARG 106 HG2 0.02 -0.14 -0.07 -0.04 1.67 1.45 1st8A1 ARG 106 HG3 0.03 -0.02 -0.09 -0.04 1.67 1.55 1st8A1 ARG 106 HD2 0.02 0.10 -0.02 -0.04 3.22 3.28 1st8A1 ARG 106 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 1st8A1 GLN 107 H 0.18 0.76 0.43 -0.55 8.47 9.28 1st8A1 GLN 107 HA 0.19 0.23 0.85 -0.75 4.36 4.87 1st8A1 GLN 107 HB2 0.25 -0.04 0.29 -0.04 2.15 2.61 1st8A1 GLN 107 HB3 0.24 0.22 0.12 -0.04 2.02 2.56 1st8A1 GLN 107 HG2 0.63 -0.01 -0.05 -0.04 2.40 2.93 1st8A1 GLN 107 HG3 0.46 -0.01 0.01 -0.04 2.39 2.81 1st8A1 GLN 107 HE21 0.04 0.09 -0.02 -0.04 6.97 7.05 1st8A1 GLN 107 HE22 0.26 0.04 0.00 -0.04 7.69 7.96 1st8A1 VAL 108 H 0.04 0.62 0.51 -0.55 8.24 8.86 1st8A1 VAL 108 HA 0.12 0.21 1.02 -0.75 4.13 4.72 1st8A1 VAL 108 HB -0.02 0.02 0.13 -0.04 2.12 2.21 1st8A1 VAL 108 HG13 0.03 -0.02 -0.18 -0.04 0.97 0.76 1st8A1 VAL 108 HG23 -0.06 -0.02 0.05 -0.04 0.95 0.88 1st8A1 GLN 109 H -0.08 0.68 0.35 -0.55 8.47 8.87 1st8A1 GLN 109 HA -0.27 0.28 1.00 -0.75 4.36 4.61 1st8A1 GLN 109 HB2 -0.34 -0.12 0.11 -0.04 2.15 1.75 1st8A1 GLN 109 HB3 -0.37 0.05 -0.02 -0.04 2.02 1.63 1st8A1 GLN 109 HG2 -0.22 0.07 -0.09 -0.04 2.40 2.12 1st8A1 GLN 109 HG3 -0.52 -0.01 -0.17 -0.04 2.39 1.66 1st8A1 GLN 109 HE21 -0.28 0.14 -0.27 -0.04 6.97 6.52 1st8A1 GLN 109 HE22 -0.57 0.04 -0.31 -0.04 7.69 6.81 1st8A1 ASP 110 H -0.59 0.85 0.49 -0.55 8.40 8.60 1st8A1 ASP 110 HA -0.26 -0.02 1.03 -0.75 4.63 4.63 1st8A1 ASP 110 HB2 -1.49 0.08 0.01 -0.04 2.71 1.26 1st8A1 ASP 110 HB3 -0.38 -0.01 0.05 -0.04 2.70 2.32 1st8A1 LEU 111 H -0.07 0.10 0.27 -0.55 8.37 8.12 1st8A1 LEU 111 HA 0.02 0.49 1.14 -0.75 4.35 5.25 1st8A1 LEU 111 HB2 0.04 -0.02 -0.01 -0.04 1.64 1.61 1st8A1 LEU 111 HB3 0.22 -0.15 0.14 -0.04 1.64 1.80 1st8A1 LEU 111 HG 0.25 0.10 -0.01 -0.04 1.64 1.94 1st8A1 LEU 111 HD13 0.32 -0.03 -0.09 -0.04 0.93 1.09 1st8A1 LEU 111 HD23 0.36 0.05 -0.00 -0.04 0.89 1.25 1st8A1 ALA 112 H 0.22 0.63 0.43 -0.55 8.40 9.14 1st8A1 ALA 112 HA 0.03 0.17 0.87 -0.75 4.34 4.66 1st8A1 ALA 112 HB3 -0.02 -0.01 -0.14 -0.04 1.41 1.20 1st8A1 TRP 113 H -0.24 0.62 0.36 -0.55 7.97 8.16 1st8A1 TRP 113 HA 0.15 0.21 0.68 -0.75 4.62 4.91 1st8A1 TRP 113 HB2 -0.12 0.16 0.16 -0.04 3.23 3.39 1st8A1 TRP 113 HB3 0.02 -0.04 -0.06 -0.04 3.23 3.10 1st8A1 TRP 113 HD1 -0.14 0.23 -0.13 -0.04 7.22 7.14 1st8A1 TRP 113 HE1 -0.05 -0.03 -0.08 -0.04 10.20 10.00 1st8A1 TRP 113 HE3 0.09 -0.05 -0.35 -0.04 7.59 7.24 1st8A1 TRP 113 HZ2 -0.02 -0.02 -0.09 -0.04 7.44 7.27 1st8A1 TRP 113 HZ3 0.25 -0.09 -0.15 -0.04 7.13 7.11 1st8A1 TRP 113 HH2 -0.04 -0.05 -0.10 -0.04 7.19 6.97 1st8A1 PRO 114 HA -1.17 0.18 0.67 -0.51 4.44 3.61 1st8A1 PRO 114 HB2 -0.48 -0.13 -0.10 -0.04 2.28 1.52 1st8A1 PRO 114 HB3 -1.25 0.11 0.05 -0.04 2.02 0.89 1st8A1 PRO 114 HG2 -0.29 -0.03 0.11 -0.04 2.03 1.78 1st8A1 PRO 114 HG3 -0.61 0.06 0.08 -0.04 2.03 1.52 1st8A1 PRO 114 HD2 -0.16 0.38 0.34 -0.04 3.68 4.19 1st8A1 PRO 114 HD3 -1.31 0.12 0.13 -0.04 3.65 2.55 1st8A1 LYS 115 H -0.40 0.63 0.24 -0.55 8.42 8.34 1st8A1 LYS 115 HA -0.16 0.18 0.68 -0.75 4.32 4.26 1st8A1 LYS 115 HB2 -0.24 -0.00 -0.17 -0.04 1.87 1.42 1st8A1 LYS 115 HB3 -0.14 -0.02 -0.11 -0.04 1.79 1.48 1st8A1 LYS 115 HG2 -0.07 -0.04 0.02 -0.04 1.46 1.33 1st8A1 LYS 115 HG3 -0.12 0.01 0.06 -0.04 1.46 1.37 1st8A1 LYS 115 HD2 -0.08 -0.02 -0.02 -0.04 1.69 1.53 1st8A1 LYS 115 HD3 -0.14 0.03 -0.10 -0.04 1.68 1.43 1st8A1 LYS 115 HE2 -0.06 0.01 -0.11 -0.04 2.99 2.79 1st8A1 LYS 115 HE3 -0.05 -0.03 -0.08 -0.04 2.99 2.79 1st8A1 ASN 116 H -0.19 0.17 -0.18 -0.55 8.53 7.79 1st8A1 ASN 116 HA -0.03 0.18 0.83 -0.75 4.76 4.98 1st8A1 ASN 116 HB2 -0.04 0.09 -0.16 -0.04 2.88 2.73 1st8A1 ASN 116 HB3 -0.04 -0.03 0.18 -0.04 2.79 2.85 1st8A1 ASN 116 HD21 -0.00 0.03 -0.03 -0.04 7.03 6.99 1st8A1 ASN 116 HD22 -0.00 0.02 0.00 -0.04 7.74 7.72 1st8A1 LEU 117 H -0.01 0.26 -0.04 -0.55 8.37 8.04 1st8A1 LEU 117 HA 0.02 0.15 0.36 -0.75 4.35 4.12 1st8A1 LEU 117 HB2 0.04 -0.03 0.05 -0.04 1.64 1.65 1st8A1 LEU 117 HB3 0.11 0.06 0.10 -0.04 1.64 1.87 1st8A1 LEU 117 HG 0.00 -0.01 -0.02 -0.04 1.64 1.57 1st8A1 LEU 117 HD13 0.06 0.02 0.03 -0.04 0.93 1.00 1st8A1 LEU 117 HD23 -0.06 0.01 0.03 -0.04 0.89 0.83 1st8A1 SER 118 H 0.01 -0.02 -0.54 -0.55 8.46 7.36 1st8A1 SER 118 HA 0.02 0.12 0.47 -0.75 4.49 4.35 1st8A1 SER 118 HB2 0.00 -0.03 -0.03 -0.04 3.95 3.85 1st8A1 SER 118 HB3 0.00 0.01 0.03 -0.04 3.93 3.93 1st8A1 ASP 119 H 0.02 0.45 -0.22 -0.55 8.40 8.09 1st8A1 ASP 119 HA -0.01 0.14 0.62 -0.75 4.63 4.62 1st8A1 ASP 119 HB2 0.02 -0.01 0.11 -0.04 2.71 2.79 1st8A1 ASP 119 HB3 0.04 0.15 0.26 -0.04 2.70 3.10 1st8A1 PRO 120 HA 0.14 0.14 0.35 -0.51 4.44 4.56 1st8A1 PRO 120 HB2 -0.33 -0.02 -0.02 -0.04 2.28 1.87 1st8A1 PRO 120 HB3 0.03 0.07 0.09 -0.04 2.02 2.17 1st8A1 PRO 120 HG2 -0.17 -0.01 0.09 -0.04 2.03 1.91 1st8A1 PRO 120 HG3 -0.04 0.09 0.11 -0.04 2.03 2.15 1st8A1 PRO 120 HD2 -0.22 0.00 0.21 -0.04 3.68 3.63 1st8A1 PRO 120 HD3 -0.06 0.36 0.43 -0.04 3.65 4.33 1st8A1 PHE 121 H 0.11 -0.01 -0.42 -0.55 8.34 7.47 1st8A1 PHE 121 HA 0.19 0.25 0.68 -0.75 4.62 4.98 1st8A1 PHE 121 HB2 0.10 -0.08 -0.06 -0.04 3.15 3.07 1st8A1 PHE 121 HB3 0.07 0.07 -0.01 -0.04 3.06 3.15 1st8A1 PHE 121 HD2 0.01 0.10 -0.33 -0.04 7.28 7.02 1st8A1 PHE 121 HE2 -0.04 0.01 -0.10 -0.04 7.38 7.21 1st8A1 PHE 121 HZ 0.06 -0.02 -0.08 -0.04 7.32 7.24 1st8A1 LEU 122 H 0.27 0.46 -0.34 -0.55 8.37 8.21 1st8A1 LEU 122 HA 0.04 -0.04 0.28 -0.75 4.35 3.87 1st8A1 LEU 122 HB2 0.35 0.11 -0.18 -0.04 1.64 1.88 1st8A1 LEU 122 HB3 -0.21 -0.05 0.03 -0.04 1.64 1.37 1st8A1 LEU 122 HG 0.29 0.10 -0.24 -0.04 1.64 1.74 1st8A1 LEU 122 HD13 -0.39 -0.01 -0.09 -0.04 0.93 0.40 1st8A1 LEU 122 HD23 -0.05 0.01 -0.01 -0.04 0.89 0.79 1st8A1 ARG 123 H 0.21 -0.06 -0.16 -0.55 8.46 7.90 1st8A1 ARG 123 HA 0.51 0.26 0.44 -0.75 4.34 4.80 1st8A1 ARG 123 HB2 0.17 -0.10 0.01 -0.04 1.90 1.95 1st8A1 ARG 123 HB3 0.23 0.06 -0.01 -0.04 1.80 2.04 1st8A1 ARG 123 HG2 0.29 0.13 -0.13 -0.04 1.67 1.92 1st8A1 ARG 123 HG3 0.25 -0.16 -0.12 -0.04 1.67 1.60 1st8A1 ARG 123 HD2 0.15 -0.03 -0.03 -0.04 3.22 3.26 1st8A1 ARG 123 HD3 0.18 0.05 -0.01 -0.04 3.22 3.40 1st8A1 GLU 124 H 0.06 -0.05 -0.02 -0.55 8.60 8.03 1st8A1 GLU 124 HA 0.19 0.28 0.81 -0.75 4.29 4.81 1st8A1 GLU 124 HB2 -0.04 -0.14 0.06 -0.04 2.09 1.93 1st8A1 GLU 124 HB3 -0.01 0.07 -0.04 -0.04 1.99 1.97 1st8A1 GLU 124 HG2 0.07 -0.09 -0.05 -0.04 2.34 2.23 1st8A1 GLU 124 HG3 0.03 -0.01 -0.03 -0.04 2.34 2.28 1st8A1 TRP 125 H 0.17 0.32 0.21 -0.55 7.97 8.13 1st8A1 TRP 125 HA -0.21 0.05 0.96 -0.75 4.62 4.67 1st8A1 TRP 125 HB2 -0.30 0.18 -0.00 -0.04 3.23 3.07 1st8A1 TRP 125 HB3 -0.32 -0.03 -0.17 -0.04 3.23 2.67 1st8A1 TRP 125 HD1 -0.04 0.15 -0.46 -0.04 7.22 6.84 1st8A1 TRP 125 HE1 0.05 0.46 -0.09 -0.04 10.20 10.58 1st8A1 TRP 125 HE3 -0.22 -0.06 -0.48 -0.04 7.59 6.79 1st8A1 TRP 125 HZ2 -0.00 0.05 -0.13 -0.04 7.44 7.31 1st8A1 TRP 125 HZ3 -0.13 0.05 -0.22 -0.04 7.13 6.80 1st8A1 TRP 125 HH2 -0.18 -0.03 -0.18 -0.04 7.19 6.76 1st8A1 VAL 126 H -0.45 0.78 0.30 -0.55 8.24 8.33 1st8A1 VAL 126 HA -0.30 0.15 0.95 -0.75 4.13 4.18 1st8A1 VAL 126 HB -0.39 -0.04 -0.04 -0.04 2.12 1.61 1st8A1 VAL 126 HG13 -1.43 0.04 -0.10 -0.04 0.97 -0.56 1st8A1 VAL 126 HG23 -0.42 0.02 -0.04 -0.04 0.95 0.47 1st8A1 LYS 127 H -0.30 0.14 0.16 -0.55 8.42 7.87 1st8A1 LYS 127 HA -0.21 0.24 1.08 -0.75 4.32 4.68 1st8A1 LYS 127 HB2 -0.14 -0.05 0.05 -0.04 1.87 1.69 1st8A1 LYS 127 HB3 -0.07 0.04 0.04 -0.04 1.79 1.76 1st8A1 LYS 127 HG2 -0.10 0.07 -0.12 -0.04 1.46 1.27 1st8A1 LYS 127 HG3 -0.21 -0.02 -0.23 -0.04 1.46 0.96 1st8A1 LYS 127 HD2 -0.15 -0.04 -0.08 -0.04 1.69 1.38 1st8A1 LYS 127 HD3 -0.07 -0.06 -0.11 -0.04 1.68 1.40 1st8A1 LYS 127 HE2 -0.34 -0.00 -0.15 -0.04 2.99 2.47 1st8A1 LYS 127 HE3 -0.37 0.07 -0.07 -0.04 2.99 2.58 1st8A1 HIS 128 H 0.16 0.55 0.26 -0.55 8.41 8.83 1st8A1 HIS 128 HA 0.24 0.12 0.46 -0.75 4.63 4.70 1st8A1 HIS 128 HB2 0.44 0.07 0.08 -0.04 3.26 3.82 1st8A1 HIS 128 HB3 0.14 -0.10 0.12 -0.04 3.20 3.32 1st8A1 HIS 128 HD2 0.32 0.05 -0.03 -0.04 6.97 7.26 1st8A1 HIS 128 HE1 0.07 0.03 -0.02 -0.04 7.75 7.77 1st8A1 PRO 129 HA -0.04 0.08 0.43 -0.51 4.44 4.40 1st8A1 PRO 129 HB2 -0.09 0.01 0.02 -0.04 2.28 2.18 1st8A1 PRO 129 HB3 -0.06 0.02 0.12 -0.04 2.02 2.06 1st8A1 PRO 129 HG2 -0.13 0.02 0.09 -0.04 2.03 1.97 1st8A1 PRO 129 HG3 -0.11 0.09 0.12 -0.04 2.03 2.10 1st8A1 PRO 129 HD2 -1.03 0.05 0.19 -0.04 3.68 2.86 1st8A1 PRO 129 HD3 -0.22 0.19 0.28 -0.04 3.65 3.86 1st8A1 LYS 130 H 0.47 0.05 -0.31 -0.55 8.42 8.08 1st8A1 LYS 130 HA 0.10 0.22 0.71 -0.75 4.32 4.59 1st8A1 LYS 130 HB2 0.38 -0.03 -0.01 -0.04 1.87 2.16 1st8A1 LYS 130 HB3 0.12 0.07 0.10 -0.04 1.79 2.04 1st8A1 LYS 130 HG2 0.10 0.05 -0.07 -0.04 1.46 1.50 1st8A1 LYS 130 HG3 0.18 -0.07 -0.08 -0.04 1.46 1.45 1st8A1 LYS 130 HD2 0.09 0.04 -0.01 -0.04 1.69 1.77 1st8A1 LYS 130 HD3 0.09 -0.02 -0.03 -0.04 1.68 1.68 1st8A1 LYS 130 HE2 0.29 -0.02 -0.03 -0.04 2.99 3.18 1st8A1 LYS 130 HE3 0.21 0.03 -0.05 -0.04 2.99 3.14 1st8A1 ASN 131 H 0.12 0.34 -0.40 -0.55 8.53 8.05 1st8A1 ASN 131 HA 0.00 -0.06 0.32 -0.75 4.76 4.27 1st8A1 ASN 131 HB2 -0.00 0.05 0.07 -0.04 2.88 2.95 1st8A1 ASN 131 HB3 -0.06 -0.03 0.00 -0.04 2.79 2.65 1st8A1 ASN 131 HD21 0.02 0.33 0.28 -0.04 7.03 7.62 1st8A1 ASN 131 HD22 -0.02 -0.02 0.04 -0.04 7.74 7.70 1st8A1 PRO 132 HA -0.08 -0.03 0.42 -0.51 4.44 4.24 1st8A1 PRO 132 HB2 -0.05 0.08 -0.07 -0.04 2.28 2.20 1st8A1 PRO 132 HB3 -0.07 0.01 0.02 -0.04 2.02 1.95 1st8A1 PRO 132 HG2 -0.02 0.06 0.04 -0.04 2.03 2.07 1st8A1 PRO 132 HG3 -0.02 -0.01 0.04 -0.04 2.03 1.99 1st8A1 PRO 132 HD2 -0.01 0.13 0.37 -0.04 3.68 4.13 1st8A1 PRO 132 HD3 -0.03 -0.06 0.10 -0.04 3.65 3.62 1st8A1 LEU 133 H -0.10 0.48 0.38 -0.55 8.37 8.58 1st8A1 LEU 133 HA 0.01 0.16 0.63 -0.75 4.35 4.39 1st8A1 LEU 133 HB2 -0.12 0.04 0.13 -0.04 1.64 1.65 1st8A1 LEU 133 HB3 0.01 -0.03 -0.07 -0.04 1.64 1.51 1st8A1 LEU 133 HG 0.06 0.39 0.14 -0.04 1.64 2.20 1st8A1 LEU 133 HD13 -0.10 -0.02 -0.15 -0.04 0.93 0.61 1st8A1 LEU 133 HD23 0.04 -0.03 -0.02 -0.04 0.89 0.84 1st8A1 ILE 134 H -0.11 0.27 0.13 -0.55 8.25 7.99 1st8A1 ILE 134 HA -0.02 0.19 0.83 -0.75 4.18 4.42 1st8A1 ILE 134 HB -0.28 -0.09 0.01 -0.04 1.89 1.48 1st8A1 ILE 134 HG12 -0.14 0.10 -0.18 -0.04 1.49 1.23 1st8A1 ILE 134 HG13 -0.30 -0.11 -0.64 -0.04 1.21 0.12 1st8A1 ILE 134 HG23 -0.29 0.02 -0.18 -0.04 0.93 0.44 1st8A1 ILE 134 HD13 -1.04 -0.01 -0.23 -0.04 0.88 -0.44 1st8A1 THR 135 H -0.00 0.21 0.11 -0.55 8.28 8.05 1st8A1 THR 135 HA 0.07 0.19 0.95 -0.75 4.39 4.85 1st8A1 THR 135 HB -0.04 0.06 0.07 -0.04 4.32 4.38 1st8A1 THR 135 HG23 -0.01 -0.01 -0.16 -0.04 1.22 1.00 1st8A1 PRO 136 HA -1.60 0.03 0.37 -0.51 4.44 2.73 1st8A1 PRO 136 HB2 -0.18 0.01 0.02 -0.04 2.28 2.08 1st8A1 PRO 136 HB3 -0.26 0.07 -0.07 -0.04 2.02 1.72 1st8A1 PRO 136 HG2 0.02 -0.11 0.11 -0.04 2.03 2.00 1st8A1 PRO 136 HG3 0.12 0.15 0.16 -0.04 2.03 2.41 1st8A1 PRO 136 HD2 -0.05 0.00 0.16 -0.04 3.68 3.76 1st8A1 PRO 136 HD3 0.08 0.24 0.30 -0.04 3.65 4.22 1st8A1 PRO 137 HA -0.25 0.08 0.44 -0.51 4.44 4.20 1st8A1 PRO 137 HB2 -0.44 -0.08 -0.06 -0.04 2.28 1.66 1st8A1 PRO 137 HB3 -0.33 0.02 0.10 -0.04 2.02 1.76 1st8A1 PRO 137 HG2 -1.32 0.01 -0.00 -0.04 2.03 0.68 1st8A1 PRO 137 HG3 -0.46 0.08 0.03 -0.04 2.03 1.65 1st8A1 PRO 137 HD2 -0.88 0.06 0.12 -0.04 3.68 2.93 1st8A1 PRO 137 HD3 -2.09 0.16 0.12 -0.04 3.65 1.79 1st8A1 GLU 138 H -0.14 0.10 0.14 -0.55 8.60 8.16 1st8A1 GLU 138 HA -0.09 0.11 0.34 -0.75 4.29 3.90 1st8A1 GLU 138 HB2 -0.07 0.02 0.16 -0.04 2.09 2.16 1st8A1 GLU 138 HB3 -0.07 -0.07 0.16 -0.04 1.99 1.97 1st8A1 GLU 138 HG2 -0.04 -0.01 -0.00 -0.04 2.34 2.24 1st8A1 GLU 138 HG3 -0.04 -0.00 -0.22 -0.04 2.34 2.03 1st8A1 GLY 139 H -0.07 0.06 -0.10 -0.55 8.43 7.77 1st8A1 GLY 139 HA2 -0.04 0.19 0.67 -0.51 4.01 4.32 1st8A1 GLY 139 HA3 -0.03 -0.05 0.35 -0.51 4.01 3.78 1st8A1 VAL 140 H -0.11 0.61 -0.47 -0.55 8.24 7.72 1st8A1 VAL 140 HA 0.02 0.07 1.01 -0.75 4.13 4.48 1st8A1 VAL 140 HB -0.24 0.09 -0.00 -0.04 2.12 1.92 1st8A1 VAL 140 HG13 0.11 0.07 -0.01 -0.04 0.97 1.11 1st8A1 VAL 140 HG23 -0.12 -0.04 -0.20 -0.04 0.95 0.55 1st8A1 LYS 141 H 0.04 0.07 0.19 -0.55 8.42 8.17 1st8A1 LYS 141 HA 0.01 0.14 0.46 -0.75 4.32 4.18 1st8A1 LYS 141 HB2 0.06 -0.02 0.09 -0.04 1.87 1.95 1st8A1 LYS 141 HB3 0.05 -0.06 0.10 -0.04 1.79 1.84 1st8A1 LYS 141 HG2 0.02 0.06 0.04 -0.04 1.46 1.54 1st8A1 LYS 141 HG3 0.03 0.00 0.09 -0.04 1.46 1.54 1st8A1 LYS 141 HD2 0.04 -0.02 0.02 -0.04 1.69 1.69 1st8A1 LYS 141 HD3 0.04 0.02 0.02 -0.04 1.68 1.72 1st8A1 LYS 141 HE2 0.02 -0.04 0.03 -0.04 2.99 2.97 1st8A1 LYS 141 HE3 0.03 0.01 0.01 -0.04 2.99 2.99 1st8A1 ASP 142 H 0.04 0.15 0.19 -0.55 8.40 8.23 1st8A1 ASP 142 HA 0.06 0.20 0.47 -0.75 4.63 4.61 1st8A1 ASP 142 HB2 0.06 -0.00 0.12 -0.04 2.71 2.85 1st8A1 ASP 142 HB3 0.07 -0.04 0.17 -0.04 2.70 2.86 1st8A1 ASP 143 H 0.09 0.00 -0.38 -0.55 8.40 7.57 1st8A1 ASP 143 HA 0.17 0.27 1.02 -0.75 4.63 5.33 1st8A1 ASP 143 HB2 0.09 0.02 0.19 -0.04 2.71 2.97 1st8A1 ASP 143 HB3 0.12 0.10 0.00 -0.04 2.70 2.89 1st8A1 CYS 144 H 0.16 0.48 -0.30 -0.55 8.50 8.30 1st8A1 CYS 144 HA 0.15 0.16 0.74 -0.75 4.58 4.87 1st8A1 CYS 144 HB2 0.13 0.04 0.18 -0.04 2.97 3.28 1st8A1 CYS 144 HB3 0.15 -0.11 0.26 -0.04 2.97 3.23 1st8A1 PHE 145 H 0.26 0.18 -0.21 -0.55 8.34 8.01 1st8A1 PHE 145 HA 0.19 0.29 0.85 -0.75 4.62 5.20 1st8A1 PHE 145 HB2 0.07 -0.00 -0.20 -0.04 3.15 2.97 1st8A1 PHE 145 HB3 0.06 0.09 0.14 -0.04 3.06 3.31 1st8A1 PHE 145 HD2 0.09 0.13 -0.04 -0.04 7.28 7.42 1st8A1 PHE 145 HE2 -0.03 -0.05 -0.35 -0.04 7.38 6.92 1st8A1 PHE 145 HZ -0.28 -0.04 -0.24 -0.04 7.32 6.72 1st8A1 ARG 146 H 0.04 0.81 0.17 -0.55 8.46 8.92 1st8A1 ARG 146 HA -0.15 0.13 0.55 -0.75 4.34 4.12 1st8A1 ARG 146 HB2 0.11 -0.10 0.10 -0.04 1.90 1.97 1st8A1 ARG 146 HB3 0.13 0.11 -0.29 -0.04 1.80 1.71 1st8A1 ARG 146 HG2 0.11 -0.07 -0.28 -0.04 1.67 1.39 1st8A1 ARG 146 HG3 0.08 0.01 -0.24 -0.04 1.67 1.48 1st8A1 ARG 146 HD2 -0.01 -0.03 -0.08 -0.04 3.22 3.07 1st8A1 ARG 146 HD3 0.01 0.03 -0.15 -0.04 3.22 3.07 1st8A1 ASP 147 H 0.05 0.14 0.14 -0.55 8.40 8.19 1st8A1 ASP 147 HA 0.08 0.22 0.30 -0.75 4.63 4.48 1st8A1 ASP 147 HB2 0.08 0.07 0.25 -0.04 2.71 3.07 1st8A1 ASP 147 HB3 0.07 0.11 0.14 -0.04 2.70 2.98 1st8A1 PRO 148 HA -0.06 0.24 0.56 -0.51 4.44 4.67 1st8A1 PRO 148 HB2 -0.18 0.11 -0.06 -0.04 2.28 2.10 1st8A1 PRO 148 HB3 -0.28 -0.05 -0.05 -0.04 2.02 1.59 1st8A1 PRO 148 HG2 -0.00 0.21 -0.09 -0.04 2.03 2.11 1st8A1 PRO 148 HG3 -0.16 -0.04 -0.30 -0.04 2.03 1.49 1st8A1 PRO 148 HD2 0.04 0.20 0.26 -0.04 3.68 4.14 1st8A1 PRO 148 HD3 -0.12 0.03 -0.04 -0.04 3.65 3.48 1st8A1 SER 149 H 0.07 0.30 0.30 -0.55 8.46 8.59 1st8A1 SER 149 HA 0.17 0.16 0.69 -0.75 4.49 4.75 1st8A1 SER 149 HB2 0.32 -0.12 0.26 -0.04 3.95 4.37 1st8A1 SER 149 HB3 0.24 0.14 0.11 -0.04 3.93 4.38 1st8A1 THR 150 H 0.29 0.10 0.23 -0.55 8.28 8.35 1st8A1 THR 150 HA 0.25 0.06 0.39 -0.75 4.39 4.34 1st8A1 THR 150 HB 0.34 -0.05 0.23 -0.04 4.32 4.80 1st8A1 THR 150 HG23 0.36 0.01 0.09 -0.04 1.22 1.64 1st8A1 ALA 151 H 0.34 0.04 0.14 -0.55 8.40 8.38 1st8A1 ALA 151 HA 0.32 0.32 0.84 -0.75 4.34 5.06 1st8A1 ALA 151 HB3 0.43 -0.04 -0.01 -0.04 1.41 1.75 1st8A1 TRP 152 H 0.06 0.52 0.37 -0.55 7.97 8.37 1st8A1 TRP 152 HA 0.44 0.07 0.77 -0.75 4.62 5.15 1st8A1 TRP 152 HB2 0.24 0.02 -0.13 -0.04 3.23 3.31 1st8A1 TRP 152 HB3 0.30 0.10 -0.20 -0.04 3.23 3.39 1st8A1 TRP 152 HD1 0.26 -0.02 -0.25 -0.04 7.22 7.17 1st8A1 TRP 152 HE1 0.34 -0.06 -0.12 -0.04 10.20 10.32 1st8A1 TRP 152 HE3 0.32 0.08 -0.10 -0.04 7.59 7.85 1st8A1 TRP 152 HZ2 -0.22 -0.02 -0.16 -0.04 7.44 7.00 1st8A1 TRP 152 HZ3 0.23 -0.00 -0.03 -0.04 7.13 7.29 1st8A1 TRP 152 HH2 -0.10 -0.04 -0.23 -0.04 7.19 6.77 1st8A1 LEU 153 H 0.16 0.13 0.08 -0.55 8.37 8.20 1st8A1 LEU 153 HA -0.48 0.17 0.73 -0.75 4.35 4.02 1st8A1 LEU 153 HB2 -1.87 -0.02 -0.02 -0.04 1.64 -0.31 1st8A1 LEU 153 HB3 -0.41 -0.03 0.14 -0.04 1.64 1.29 1st8A1 LEU 153 HG -0.43 0.13 -0.21 -0.04 1.64 1.10 1st8A1 LEU 153 HD13 -1.27 0.01 -0.35 -0.04 0.93 -0.72 1st8A1 LEU 153 HD23 -0.44 -0.01 -0.02 -0.04 0.89 0.37 1st8A1 GLY 154 H -0.13 0.74 0.25 -0.55 8.43 8.74 1st8A1 GLY 154 HA2 -0.03 0.16 0.43 -0.51 4.01 4.06 1st8A1 GLY 154 HA3 -0.04 -0.00 0.36 -0.51 4.01 3.81 1st8A1 PRO 155 HA -0.10 0.14 0.45 -0.51 4.44 4.42 1st8A1 PRO 155 HB2 -0.01 0.03 0.06 -0.04 2.28 2.32 1st8A1 PRO 155 HB3 -0.15 0.06 0.14 -0.04 2.02 2.03 1st8A1 PRO 155 HG2 -0.09 0.01 0.02 -0.04 2.03 1.93 1st8A1 PRO 155 HG3 -0.17 0.03 0.07 -0.04 2.03 1.92 1st8A1 PRO 155 HD2 -0.18 0.06 0.21 -0.04 3.68 3.73 1st8A1 PRO 155 HD3 -0.62 0.21 0.20 -0.04 3.65 3.39 1st8A1 ASP 156 H -0.09 0.04 -0.48 -0.55 8.40 7.33 1st8A1 ASP 156 HA -0.04 0.17 0.59 -0.75 4.63 4.59 1st8A1 ASP 156 HB2 -0.03 0.04 0.11 -0.04 2.71 2.78 1st8A1 ASP 156 HB3 -0.03 -0.01 0.01 -0.04 2.70 2.63 1st8A1 GLY 157 H -0.13 0.49 -0.48 -0.55 8.43 7.76 1st8A1 GLY 157 HA2 -0.22 0.05 0.23 -0.51 4.01 3.57 1st8A1 GLY 157 HA3 -0.12 0.05 0.39 -0.51 4.01 3.83 1st8A1 VAL 158 H -0.14 -0.03 -0.27 -0.55 8.24 7.25 1st8A1 VAL 158 HA -0.11 0.23 0.98 -0.75 4.13 4.48 1st8A1 VAL 158 HB -0.05 -0.09 0.01 -0.04 2.12 1.95 1st8A1 VAL 158 HG13 -0.01 0.03 -0.12 -0.04 0.97 0.83 1st8A1 VAL 158 HG23 -0.04 0.03 -0.19 -0.04 0.95 0.71 1st8A1 TRP 159 H 0.09 0.90 0.44 -0.55 7.97 8.86 1st8A1 TRP 159 HA -0.01 0.18 0.73 -0.75 4.62 4.77 1st8A1 TRP 159 HB2 -0.23 -0.04 0.08 -0.04 3.23 3.01 1st8A1 TRP 159 HB3 0.22 0.02 -0.11 -0.04 3.23 3.32 1st8A1 TRP 159 HD1 -0.03 -0.06 -0.22 -0.04 7.22 6.86 1st8A1 TRP 159 HE1 0.03 0.06 -0.09 -0.04 10.20 10.16 1st8A1 TRP 159 HE3 0.25 0.04 -0.48 -0.04 7.59 7.36 1st8A1 TRP 159 HZ2 -0.01 -0.01 -0.00 -0.04 7.44 7.38 1st8A1 TRP 159 HZ3 0.23 0.07 -0.28 -0.04 7.13 7.11 1st8A1 TRP 159 HH2 0.08 0.05 -0.07 -0.04 7.19 7.21 1st8A1 ARG 160 H -0.10 0.55 0.43 -0.55 8.46 8.78 1st8A1 ARG 160 HA -0.06 0.41 1.12 -0.75 4.34 5.06 1st8A1 ARG 160 HB2 -1.71 -0.00 0.13 -0.04 1.90 0.28 1st8A1 ARG 160 HB3 -1.21 0.01 -0.01 -0.04 1.80 0.55 1st8A1 ARG 160 HG2 0.04 -0.03 -0.05 -0.04 1.67 1.59 1st8A1 ARG 160 HG3 -0.10 0.09 -0.00 -0.04 1.67 1.62 1st8A1 ARG 160 HD2 -0.07 0.01 -0.49 -0.04 3.22 2.63 1st8A1 ARG 160 HD3 -0.10 0.01 -0.07 -0.04 3.22 3.01 1st8A1 ILE 161 H -0.14 0.50 0.35 -0.55 8.25 8.41 1st8A1 ILE 161 HA -0.22 0.22 0.59 -0.75 4.18 4.00 1st8A1 ILE 161 HB -0.18 0.07 -0.03 -0.04 1.89 1.71 1st8A1 ILE 161 HG12 -0.45 -0.03 -0.19 -0.04 1.49 0.77 1st8A1 ILE 161 HG13 -0.17 -0.03 -0.41 -0.04 1.21 0.56 1st8A1 ILE 161 HG23 -0.19 -0.01 -0.32 -0.04 0.93 0.37 1st8A1 ILE 161 HD13 -1.11 0.00 -0.24 -0.04 0.88 -0.51 1st8A1 VAL 162 H 0.19 0.21 0.15 -0.55 8.24 8.24 1st8A1 VAL 162 HA 0.19 0.46 1.03 -0.75 4.13 5.06 1st8A1 VAL 162 HB 0.19 -0.03 -0.16 -0.04 2.12 2.08 1st8A1 VAL 162 HG13 0.23 -0.01 -0.25 -0.04 0.97 0.89 1st8A1 VAL 162 HG23 0.30 0.01 -0.14 -0.04 0.95 1.08 1st8A1 VAL 163 H 0.26 0.60 0.20 -0.55 8.24 8.75 1st8A1 VAL 163 HA -0.02 0.19 0.61 -0.75 4.13 4.16 1st8A1 VAL 163 HB 0.07 -0.06 -0.07 -0.04 2.12 2.03 1st8A1 VAL 163 HG13 -0.73 0.03 -0.33 -0.04 0.97 -0.09 1st8A1 VAL 163 HG23 -0.32 -0.01 -0.34 -0.04 0.95 0.24 1st8A1 GLY 164 H 0.07 0.57 0.21 -0.55 8.43 8.73 1st8A1 GLY 164 HA2 0.20 0.17 0.83 -0.51 4.01 4.71 1st8A1 GLY 164 HA3 0.21 0.24 0.50 -0.51 4.01 4.45 1st8A1 GLY 165 H 0.14 0.32 0.52 -0.55 8.43 8.86 1st8A1 GLY 165 HA2 0.23 -0.06 0.22 -0.51 4.01 3.89 1st8A1 GLY 165 HA3 0.44 0.24 0.64 -0.51 4.01 4.82 1st8A1 ASP 166 H 0.23 0.50 0.30 -0.55 8.40 8.89 1st8A1 ASP 166 HA -0.16 0.29 0.47 -0.75 4.63 4.48 1st8A1 ASP 166 HB2 -0.07 -0.05 -0.64 -0.04 2.71 1.91 1st8A1 ASP 166 HB3 0.01 0.06 -0.65 -0.04 2.70 2.07 1st8A1 ARG 167 H -0.07 0.61 0.11 -0.55 8.46 8.56 1st8A1 ARG 167 HA 0.07 0.21 0.92 -0.75 4.34 4.79 1st8A1 ARG 167 HB2 0.16 0.02 -0.04 -0.04 1.90 1.99 1st8A1 ARG 167 HB3 0.00 0.02 0.18 -0.04 1.80 1.96 1st8A1 ARG 167 HG2 0.02 -0.01 -0.07 -0.04 1.67 1.56 1st8A1 ARG 167 HG3 0.05 0.10 -0.01 -0.04 1.67 1.77 1st8A1 ARG 167 HD2 0.02 0.00 -0.00 -0.04 3.22 3.20 1st8A1 ARG 167 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 1st8A1 ASP 168 H 0.02 0.22 0.11 -0.55 8.40 8.20 1st8A1 ASP 168 HA 0.01 0.04 0.35 -0.75 4.63 4.28 1st8A1 ASP 168 HB2 -0.01 0.21 0.16 -0.04 2.71 3.03 1st8A1 ASP 168 HB3 -0.01 0.00 0.21 -0.04 2.70 2.86 1st8A1 ASN 169 H 0.01 0.08 -0.17 -0.55 8.53 7.90 1st8A1 ASN 169 HA 0.00 -0.02 0.18 -0.75 4.76 4.17 1st8A1 ASN 169 HB2 0.00 -0.03 -0.19 -0.04 2.88 2.63 1st8A1 ASN 169 HB3 -0.01 0.22 0.12 -0.04 2.79 3.08 1st8A1 ASN 169 HD21 0.01 0.15 -0.04 -0.04 7.03 7.11 1st8A1 ASN 169 HD22 -0.01 0.02 0.07 -0.04 7.74 7.78 1st8A1 ASN 170 H -0.06 0.23 -0.80 -0.55 8.53 7.35 1st8A1 ASN 170 HA -0.14 -0.00 1.05 -0.75 4.76 4.91 1st8A1 ASN 170 HB2 -0.12 0.10 0.18 -0.04 2.88 3.00 1st8A1 ASN 170 HB3 -0.17 0.07 -0.02 -0.04 2.79 2.63 1st8A1 ASN 170 HD21 -0.04 -0.05 0.07 -0.04 7.03 6.98 1st8A1 ASN 170 HD22 -0.05 0.14 0.11 -0.04 7.74 7.90 1st8A1 GLY 171 H -0.27 0.06 0.19 -0.55 8.43 7.87 1st8A1 GLY 171 HA2 -0.49 0.14 0.50 -0.51 4.01 3.66 1st8A1 GLY 171 HA3 -1.12 0.03 0.33 -0.51 4.01 2.74 1st8A1 MET 172 H -0.71 0.50 0.43 -0.55 8.47 8.14 1st8A1 MET 172 HA -0.99 0.21 1.03 -0.75 4.52 4.02 1st8A1 MET 172 HB2 -1.01 -0.07 -0.21 -0.04 2.15 0.81 1st8A1 MET 172 HB3 -1.44 -0.01 -0.10 -0.04 2.03 0.43 1st8A1 MET 172 HG2 -0.45 0.28 -0.35 -0.04 2.63 2.06 1st8A1 MET 172 HG3 -0.35 -0.10 -0.17 -0.04 2.56 1.89 1st8A1 MET 172 HE3 -0.22 0.03 -0.09 -0.04 2.10 1.78 1st8A1 ALA 173 H -0.44 0.50 0.14 -0.55 8.40 8.06 1st8A1 ALA 173 HA 0.15 0.22 0.73 -0.75 4.34 4.69 1st8A1 ALA 173 HB3 0.28 -0.05 0.05 -0.04 1.41 1.66 1st8A1 PHE 174 H -0.00 0.58 0.01 -0.55 8.34 8.38 1st8A1 PHE 174 HA 0.07 -0.01 0.53 -0.75 4.62 4.45 1st8A1 PHE 174 HB2 0.41 0.07 0.09 -0.04 3.15 3.69 1st8A1 PHE 174 HB3 0.30 0.03 -0.08 -0.04 3.06 3.27 1st8A1 PHE 174 HD2 0.23 0.10 -0.13 -0.04 7.28 7.43 1st8A1 PHE 174 HE2 0.09 0.01 -0.09 -0.04 7.38 7.35 1st8A1 PHE 174 HZ 0.00 -0.04 -0.22 -0.04 7.32 7.02 1st8A1 LEU 175 H 0.16 0.19 0.27 -0.55 8.37 8.44 1st8A1 LEU 175 HA 0.16 0.31 0.97 -0.75 4.35 5.04 1st8A1 LEU 175 HB2 0.09 -0.05 0.12 -0.04 1.64 1.76 1st8A1 LEU 175 HB3 0.13 0.09 0.21 -0.04 1.64 2.03 1st8A1 LEU 175 HG 0.02 -0.02 -0.22 -0.04 1.64 1.39 1st8A1 LEU 175 HD13 0.05 0.04 0.00 -0.04 0.93 0.98 1st8A1 LEU 175 HD23 -0.17 -0.00 -0.03 -0.04 0.89 0.65 1st8A1 TYR 176 H 0.21 0.62 0.37 -0.55 8.29 8.94 1st8A1 TYR 176 HA 0.19 0.18 0.94 -0.75 4.56 5.12 1st8A1 TYR 176 HB2 -0.06 0.00 -0.10 -0.04 3.06 2.86 1st8A1 TYR 176 HB3 0.31 -0.03 -0.17 -0.04 2.98 3.04 1st8A1 TYR 176 HD2 0.12 0.03 -0.45 -0.04 7.15 6.80 1st8A1 TYR 176 HE2 0.20 -0.01 -0.17 -0.04 6.85 6.84 1st8A1 GLN 177 H 0.33 0.52 0.31 -0.55 8.47 9.08 1st8A1 GLN 177 HA 0.22 0.51 1.14 -0.75 4.36 5.47 1st8A1 GLN 177 HB2 0.12 0.01 0.08 -0.04 2.15 2.32 1st8A1 GLN 177 HB3 0.05 -0.06 0.04 -0.04 2.02 2.01 1st8A1 GLN 177 HG2 0.03 0.07 -0.06 -0.04 2.40 2.40 1st8A1 GLN 177 HG3 0.08 -0.06 -0.41 -0.04 2.39 1.96 1st8A1 GLN 177 HE21 -0.01 -0.00 -0.05 -0.04 6.97 6.87 1st8A1 GLN 177 HE22 -0.11 0.02 -0.07 -0.04 7.69 7.49 1st8A1 SER 178 H -0.07 0.55 0.32 -0.55 8.46 8.72 1st8A1 SER 178 HA -0.29 0.13 0.63 -0.75 4.49 4.20 1st8A1 SER 178 HB2 -1.65 0.19 -0.23 -0.04 3.95 2.21 1st8A1 SER 178 HB3 -2.22 0.02 -0.20 -0.04 3.93 1.48 1st8A1 THR 179 H -0.18 0.11 0.27 -0.55 8.28 7.94 1st8A1 THR 179 HA 0.05 0.29 1.10 -0.75 4.39 5.08 1st8A1 THR 179 HB -0.01 0.07 0.10 -0.04 4.32 4.43 1st8A1 THR 179 HG23 -0.04 0.05 -0.01 -0.04 1.22 1.17 1st8A1 ASP 180 H -0.15 -0.03 0.21 -0.55 8.40 7.87 1st8A1 ASP 180 HA 0.04 0.34 0.89 -0.75 4.63 5.14 1st8A1 ASP 180 HB2 -0.05 0.09 0.16 -0.04 2.71 2.87 1st8A1 ASP 180 HB3 -0.04 0.05 0.05 -0.04 2.70 2.73 1st8A1 PHE 181 H -0.33 0.01 -0.28 -0.55 8.34 7.20 1st8A1 PHE 181 HA -0.75 0.04 0.08 -0.75 4.62 3.23 1st8A1 PHE 181 HB2 -0.36 -0.00 -0.48 -0.04 3.15 2.26 1st8A1 PHE 181 HB3 -0.21 0.11 0.05 -0.04 3.06 2.98 1st8A1 PHE 181 HD2 -0.82 -0.01 -0.09 -0.04 7.28 6.32 1st8A1 PHE 181 HE2 -0.40 -0.01 -0.13 -0.04 7.38 6.80 1st8A1 PHE 181 HZ -0.12 0.01 -0.05 -0.04 7.32 7.11 1st8A1 VAL 182 H -0.29 -0.21 -0.56 -0.55 8.24 6.63 1st8A1 VAL 182 HA -0.05 0.25 0.85 -0.75 4.13 4.42 1st8A1 VAL 182 HB -0.11 -0.08 -0.02 -0.04 2.12 1.86 1st8A1 VAL 182 HG13 -0.24 -0.00 -0.15 -0.04 0.97 0.53 1st8A1 VAL 182 HG23 -0.12 0.05 -0.16 -0.04 0.95 0.69 1st8A1 ASN 183 H -0.27 -0.10 0.05 -0.55 8.53 7.66 1st8A1 ASN 183 HA -0.02 0.26 0.83 -0.75 4.76 5.08 1st8A1 ASN 183 HB2 -0.13 -0.14 0.20 -0.04 2.88 2.77 1st8A1 ASN 183 HB3 -0.05 0.10 0.03 -0.04 2.79 2.83 1st8A1 ASN 183 HD21 -0.03 0.05 -0.02 -0.04 7.03 6.99 1st8A1 ASN 183 HD22 -0.07 -0.10 0.05 -0.04 7.74 7.58 1st8A1 TRP 184 H 0.23 0.34 0.12 -0.55 7.97 8.11 1st8A1 TRP 184 HA 0.01 0.35 0.98 -0.75 4.62 5.22 1st8A1 TRP 184 HB2 -0.05 0.07 -0.08 -0.04 3.23 3.13 1st8A1 TRP 184 HB3 0.08 -0.03 -0.17 -0.04 3.23 3.06 1st8A1 TRP 184 HD1 -0.18 0.19 -0.38 -0.04 7.22 6.81 1st8A1 TRP 184 HE1 -0.41 0.31 -0.41 -0.04 10.20 9.64 1st8A1 TRP 184 HE3 0.00 -0.02 -0.61 -0.04 7.59 6.92 1st8A1 TRP 184 HZ2 -2.24 0.08 -0.17 -0.04 7.44 5.07 1st8A1 TRP 184 HZ3 -0.12 0.08 -0.53 -0.04 7.13 6.53 1st8A1 TRP 184 HH2 -0.62 0.00 -0.28 -0.04 7.19 6.25 1st8A1 LYS 185 H 0.28 0.58 0.32 -0.55 8.42 9.05 1st8A1 LYS 185 HA 0.18 0.15 0.93 -0.75 4.32 4.83 1st8A1 LYS 185 HB2 0.09 -0.03 0.07 -0.04 1.87 1.96 1st8A1 LYS 185 HB3 0.06 0.04 0.02 -0.04 1.79 1.88 1st8A1 LYS 185 HG2 0.06 0.08 -0.20 -0.04 1.46 1.36 1st8A1 LYS 185 HG3 0.05 -0.02 -0.29 -0.04 1.46 1.16 1st8A1 LYS 185 HD2 0.01 -0.04 -0.07 -0.04 1.69 1.55 1st8A1 LYS 185 HD3 0.03 -0.01 -0.05 -0.04 1.68 1.60 1st8A1 LYS 185 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 1st8A1 LYS 185 HE3 0.02 0.04 -0.02 -0.04 2.99 2.99 1st8A1 ARG 186 H 0.08 0.12 0.12 -0.55 8.46 8.24 1st8A1 ARG 186 HA -0.69 0.11 0.59 -0.75 4.34 3.59 1st8A1 ARG 186 HB2 -0.27 -0.03 0.08 -0.04 1.90 1.63 1st8A1 ARG 186 HB3 -0.15 -0.07 0.08 -0.04 1.80 1.63 1st8A1 ARG 186 HG2 -0.22 0.43 -0.14 -0.04 1.67 1.70 1st8A1 ARG 186 HG3 -0.79 -0.01 -0.00 -0.04 1.67 0.83 1st8A1 ARG 186 HD2 -0.32 -0.05 -0.04 -0.04 3.22 2.76 1st8A1 ARG 186 HD3 -0.21 -0.07 -0.00 -0.04 3.22 2.90 1st8A1 TYR 187 H -0.06 0.77 0.39 -0.55 8.29 8.84 1st8A1 TYR 187 HA -0.03 -0.00 0.51 -0.75 4.56 4.29 1st8A1 TYR 187 HB2 -0.00 -0.03 0.02 -0.04 3.06 3.01 1st8A1 TYR 187 HB3 -0.01 0.13 0.09 -0.04 2.98 3.15 1st8A1 TYR 187 HD2 0.03 0.19 0.02 -0.04 7.15 7.34 1st8A1 TYR 187 HE2 0.04 0.05 -0.00 -0.04 6.85 6.89 1st8A1 ASP 188 H -0.81 0.08 0.15 -0.55 8.40 7.27 1st8A1 ASP 188 HA -0.16 0.04 0.35 -0.75 4.63 4.11 1st8A1 ASP 188 HB2 -0.30 -0.01 0.14 -0.04 2.71 2.50 1st8A1 ASP 188 HB3 -0.47 -0.02 0.14 -0.04 2.70 2.31 1st8A1 GLN 189 H -0.14 0.06 -0.09 -0.55 8.47 7.76 1st8A1 GLN 189 HA 0.05 0.17 0.90 -0.75 4.36 4.72 1st8A1 GLN 189 HB2 0.20 0.02 0.05 -0.04 2.15 2.38 1st8A1 GLN 189 HB3 0.10 0.13 0.05 -0.04 2.02 2.26 1st8A1 GLN 189 HG2 -0.03 -0.13 -0.14 -0.04 2.40 2.07 1st8A1 GLN 189 HG3 0.05 0.00 -0.02 -0.04 2.39 2.38 1st8A1 GLN 189 HE21 -0.01 -0.04 -0.03 -0.04 6.97 6.85 1st8A1 GLN 189 HE22 -0.03 -0.07 -0.17 -0.04 7.69 7.37 1st8A1 PRO 190 HA 0.10 -0.04 0.54 -0.51 4.44 4.53 1st8A1 PRO 190 HB2 -0.09 0.03 -0.15 -0.04 2.28 2.02 1st8A1 PRO 190 HB3 -0.21 -0.07 -0.02 -0.04 2.02 1.69 1st8A1 PRO 190 HG2 -0.09 0.02 -0.00 -0.04 2.03 1.91 1st8A1 PRO 190 HG3 0.05 0.03 0.00 -0.04 2.03 2.07 1st8A1 PRO 190 HD2 0.02 0.09 0.13 -0.04 3.68 3.88 1st8A1 PRO 190 HD3 0.05 0.15 0.23 -0.04 3.65 4.03 1st8A1 LEU 191 H 0.04 0.54 0.33 -0.55 8.37 8.74 1st8A1 LEU 191 HA 0.07 0.16 0.46 -0.75 4.35 4.29 1st8A1 LEU 191 HB2 -0.00 -0.01 0.06 -0.04 1.64 1.65 1st8A1 LEU 191 HB3 -0.04 -0.01 0.09 -0.04 1.64 1.64 1st8A1 LEU 191 HG -0.32 -0.03 -0.24 -0.04 1.64 1.01 1st8A1 LEU 191 HD13 -0.02 0.01 -0.13 -0.04 0.93 0.75 1st8A1 LEU 191 HD23 -1.27 -0.01 -0.15 -0.04 0.89 -0.58 1st8A1 SER 192 H 0.01 0.22 0.07 -0.55 8.46 8.22 1st8A1 SER 192 HA 0.14 0.17 0.46 -0.75 4.49 4.51 1st8A1 SER 192 HB2 0.27 0.10 -0.25 -0.04 3.95 4.03 1st8A1 SER 192 HB3 0.40 -0.06 -0.15 -0.04 3.93 4.07 1st8A1 SER 193 H 0.07 0.33 0.19 -0.55 8.46 8.50 1st8A1 SER 193 HA -1.22 0.09 0.38 -0.75 4.49 2.99 1st8A1 SER 193 HB2 -0.41 0.14 0.14 -0.04 3.95 3.78 1st8A1 SER 193 HB3 -0.39 0.01 -0.05 -0.04 3.93 3.46 1st8A1 ALA 194 H -0.48 0.59 0.17 -0.55 8.40 8.14 1st8A1 ALA 194 HA -0.02 0.05 0.64 -0.75 4.34 4.26 1st8A1 ALA 194 HB3 0.16 0.07 -0.05 -0.04 1.41 1.55 1st8A1 ASP 195 H -0.05 0.15 0.14 -0.55 8.40 8.09 1st8A1 ASP 195 HA -0.09 0.02 0.59 -0.75 4.63 4.39 1st8A1 ASP 195 HB2 -0.04 0.03 0.14 -0.04 2.71 2.79 1st8A1 ASP 195 HB3 -0.04 0.03 0.03 -0.04 2.70 2.68 1st8A1 ALA 196 H -0.07 0.12 0.17 -0.55 8.40 8.08 1st8A1 ALA 196 HA -0.04 0.16 0.42 -0.75 4.34 4.13 1st8A1 ALA 196 HB3 -0.02 0.02 0.03 -0.04 1.41 1.39 1st8A1 THR 197 H -0.12 -0.01 -0.13 -0.55 8.28 7.48 1st8A1 THR 197 HA -0.09 0.20 0.73 -0.75 4.39 4.47 1st8A1 THR 197 HB -1.23 -0.05 -0.08 -0.04 4.32 2.93 1st8A1 THR 197 HG23 -0.35 0.03 -0.28 -0.04 1.22 0.58 1st8A1 GLY 198 H -0.04 0.29 -0.02 -0.55 8.43 8.12 1st8A1 GLY 198 HA2 0.04 -0.08 0.23 -0.51 4.01 3.70 1st8A1 GLY 198 HA3 0.10 0.16 0.67 -0.51 4.01 4.44 1st8A1 THR 199 H 0.12 0.07 0.05 -0.55 8.28 7.97 1st8A1 THR 199 HA 0.13 0.06 0.07 -0.75 4.39 3.90 1st8A1 THR 199 HB 0.16 -0.01 0.01 -0.04 4.32 4.44 1st8A1 THR 199 HG23 0.18 0.00 -0.31 -0.04 1.22 1.05 1st8A1 TRP 200 H 0.30 0.35 0.35 -0.55 7.97 8.42 1st8A1 TRP 200 HA 0.24 0.23 0.68 -0.75 4.62 5.02 1st8A1 TRP 200 HB2 0.03 0.02 0.40 -0.04 3.23 3.63 1st8A1 TRP 200 HB3 0.11 0.03 0.01 -0.04 3.23 3.34 1st8A1 TRP 200 HD1 -0.06 0.17 -0.30 -0.04 7.22 6.99 1st8A1 TRP 200 HE1 -0.67 0.00 -0.16 -0.04 10.20 9.33 1st8A1 TRP 200 HE3 0.03 0.06 -0.35 -0.04 7.59 7.29 1st8A1 TRP 200 HZ2 -0.06 -0.00 -0.35 -0.04 7.44 6.98 1st8A1 TRP 200 HZ3 0.02 -0.01 -0.34 -0.04 7.13 6.76 1st8A1 TRP 200 HH2 0.06 -0.01 -0.31 -0.04 7.19 6.89 1st8A1 GLU 201 H 0.28 0.81 0.38 -0.55 8.60 9.51 1st8A1 GLU 201 HA 0.17 0.15 0.87 -0.75 4.29 4.72 1st8A1 GLU 201 HB2 0.20 -0.02 0.07 -0.04 2.09 2.31 1st8A1 GLU 201 HB3 0.13 -0.03 0.01 -0.04 1.99 2.05 1st8A1 GLU 201 HG2 0.15 -0.01 -0.17 -0.04 2.34 2.26 1st8A1 GLU 201 HG3 0.24 0.14 -0.26 -0.04 2.34 2.42 1st8A1 CYS 202 H 0.09 0.09 0.12 -0.55 8.50 8.25 1st8A1 CYS 202 HA 0.08 0.15 0.36 -0.75 4.58 4.41 1st8A1 CYS 202 HB2 -0.05 -0.08 -0.10 -0.04 2.97 2.70 1st8A1 CYS 202 HB3 0.03 0.18 0.06 -0.04 2.97 3.20 1st8A1 PRO 203 HA 0.10 0.30 0.60 -0.51 4.44 4.93 1st8A1 PRO 203 HB2 0.21 -0.05 -0.16 -0.04 2.28 2.24 1st8A1 PRO 203 HB3 0.26 -0.02 -0.01 -0.04 2.02 2.21 1st8A1 PRO 203 HG2 0.19 -0.05 -0.22 -0.04 2.03 1.91 1st8A1 PRO 203 HG3 0.27 -0.01 -0.11 -0.04 2.03 2.15 1st8A1 PRO 203 HD2 0.13 0.44 0.19 -0.04 3.68 4.40 1st8A1 PRO 203 HD3 0.14 -0.06 0.10 -0.04 3.65 3.78 1st8A1 ASP 204 H 0.14 0.58 0.39 -0.55 8.40 8.97 1st8A1 ASP 204 HA 0.27 0.10 0.82 -0.75 4.63 5.06 1st8A1 ASP 204 HB2 0.23 0.20 -0.08 -0.04 2.71 3.02 1st8A1 ASP 204 HB3 0.33 -0.10 0.02 -0.04 2.70 2.92 1st8A1 PHE 205 H 0.32 0.26 0.14 -0.55 8.34 8.51 1st8A1 PHE 205 HA -0.28 0.43 0.98 -0.75 4.62 5.00 1st8A1 PHE 205 HB2 -0.08 -0.04 -0.18 -0.04 3.15 2.81 1st8A1 PHE 205 HB3 -0.33 0.00 0.07 -0.04 3.06 2.76 1st8A1 PHE 205 HD2 -1.38 0.01 -0.10 -0.04 7.28 5.77 1st8A1 PHE 205 HE2 -1.58 -0.03 -0.25 -0.04 7.38 5.48 1st8A1 PHE 205 HZ -0.58 -0.06 -0.23 -0.04 7.32 6.40 1st8A1 TYR 206 H -1.00 0.43 0.28 -0.55 8.29 7.45 1st8A1 TYR 206 HA -0.42 0.21 0.71 -0.75 4.56 4.30 1st8A1 TYR 206 HB2 -0.12 0.12 0.05 -0.04 3.06 3.06 1st8A1 TYR 206 HB3 -0.05 0.03 -0.20 -0.04 2.98 2.73 1st8A1 TYR 206 HD2 -0.06 0.10 -0.41 -0.04 7.15 6.74 1st8A1 TYR 206 HE2 0.03 -0.00 -0.23 -0.04 6.85 6.60 1st8A1 PRO 207 HA -0.71 0.24 0.87 -0.51 4.44 4.34 1st8A1 PRO 207 HB2 -0.27 -0.05 -0.13 -0.04 2.28 1.79 1st8A1 PRO 207 HB3 -1.01 0.05 -0.03 -0.04 2.02 0.99 1st8A1 PRO 207 HG2 -0.13 -0.06 -0.09 -0.04 2.03 1.71 1st8A1 PRO 207 HG3 -0.10 0.12 -0.02 -0.04 2.03 1.99 1st8A1 PRO 207 HD2 -0.04 0.01 0.20 -0.04 3.68 3.81 1st8A1 PRO 207 HD3 -0.27 0.28 0.20 -0.04 3.65 3.81 1st8A1 VAL 208 H -0.13 0.70 0.35 -0.55 8.24 8.61 1st8A1 VAL 208 HA 0.05 0.16 0.74 -0.75 4.13 4.33 1st8A1 VAL 208 HB 0.11 0.01 -0.01 -0.04 2.12 2.18 1st8A1 VAL 208 HG13 0.16 -0.00 -0.31 -0.04 0.97 0.78 1st8A1 VAL 208 HG23 0.02 0.00 -0.14 -0.04 0.95 0.80 1st8A1 PRO 209 HA 0.02 0.14 0.73 -0.51 4.44 4.82 1st8A1 PRO 209 HB2 0.02 0.09 -0.10 -0.04 2.28 2.25 1st8A1 PRO 209 HB3 0.01 -0.03 -0.06 -0.04 2.02 1.90 1st8A1 PRO 209 HG2 0.05 0.01 -0.02 -0.04 2.03 2.03 1st8A1 PRO 209 HG3 0.03 -0.02 -0.24 -0.04 2.03 1.76 1st8A1 PRO 209 HD2 0.09 0.18 0.19 -0.04 3.68 4.10 1st8A1 PRO 209 HD3 0.03 0.05 -0.10 -0.04 3.65 3.59 1st8A1 LEU 210 H 0.03 0.50 0.23 -0.55 8.37 8.58 1st8A1 LEU 210 HA 0.06 0.04 0.45 -0.75 4.35 4.14 1st8A1 LEU 210 HB2 0.03 0.00 0.07 -0.04 1.64 1.70 1st8A1 LEU 210 HB3 0.04 -0.02 0.00 -0.04 1.64 1.61 1st8A1 LEU 210 HG 0.04 -0.00 -0.26 -0.04 1.64 1.38 1st8A1 LEU 210 HD13 0.04 -0.00 -0.06 -0.04 0.93 0.87 1st8A1 LEU 210 HD23 0.05 0.00 -0.08 -0.04 0.89 0.83 1st8A1 ASN 211 H 0.05 0.15 0.13 -0.55 8.53 8.32 1st8A1 ASN 211 HA 0.03 -0.02 0.34 -0.75 4.76 4.36 1st8A1 ASN 211 HB2 0.02 -0.04 -0.06 -0.04 2.88 2.76 1st8A1 ASN 211 HB3 0.01 0.11 0.11 -0.04 2.79 2.98 1st8A1 ASN 211 HD21 -0.00 -0.04 0.03 -0.04 7.03 6.97 1st8A1 ASN 211 HD22 0.00 0.00 0.05 -0.04 7.74 7.75 1st8A1 SER 212 H 0.04 0.38 -0.02 -0.55 8.46 8.31 1st8A1 SER 212 HA -0.08 0.01 0.48 -0.75 4.49 4.14 1st8A1 SER 212 HB2 -0.02 0.19 -0.15 -0.04 3.95 3.94 1st8A1 SER 212 HB3 0.01 0.12 -0.26 -0.04 3.93 3.76 1st8A1 THR 213 H -0.25 0.13 0.12 -0.55 8.28 7.74 1st8A1 THR 213 HA -0.86 0.22 0.84 -0.75 4.39 3.84 1st8A1 THR 213 HB -1.91 0.02 0.11 -0.04 4.32 2.50 1st8A1 THR 213 HG23 -0.64 -0.01 -0.10 -0.04 1.22 0.43 1st8A1 ASN 214 H -0.10 -0.04 -0.13 -0.55 8.53 7.71 1st8A1 ASN 214 HA -0.04 0.21 0.80 -0.75 4.76 4.98 1st8A1 ASN 214 HB2 -0.00 -0.07 0.07 -0.04 2.88 2.83 1st8A1 ASN 214 HB3 0.05 0.14 0.22 -0.04 2.79 3.17 1st8A1 ASN 214 HD21 -0.04 -0.04 0.04 -0.04 7.03 6.95 1st8A1 ASN 214 HD22 -0.01 -0.00 0.05 -0.04 7.74 7.74 1st8A1 GLY 215 H 0.15 0.54 0.10 -0.55 8.43 8.67 1st8A1 GLY 215 HA2 0.13 0.27 0.87 -0.51 4.01 4.77 1st8A1 GLY 215 HA3 0.24 -0.16 0.06 -0.51 4.01 3.64 1st8A1 LEU 216 H -0.01 0.31 0.09 -0.55 8.37 8.22 1st8A1 LEU 216 HA -0.37 0.13 0.87 -0.75 4.35 4.23 1st8A1 LEU 216 HB2 -0.10 0.16 -0.15 -0.04 1.64 1.50 1st8A1 LEU 216 HB3 -0.16 0.03 -0.05 -0.04 1.64 1.42 1st8A1 LEU 216 HG -0.02 0.00 -0.49 -0.04 1.64 1.10 1st8A1 LEU 216 HD13 -0.03 -0.02 -0.37 -0.04 0.93 0.47 1st8A1 LEU 216 HD23 -0.04 0.01 -0.05 -0.04 0.89 0.77 1st8A1 ASP 217 H -0.71 0.10 0.10 -0.55 8.40 7.35 1st8A1 ASP 217 HA -0.64 0.04 0.48 -0.75 4.63 3.75 1st8A1 ASP 217 HB2 -0.26 0.04 0.13 -0.04 2.71 2.57 1st8A1 ASP 217 HB3 -0.13 -0.01 0.08 -0.04 2.70 2.61 1st8A1 THR 218 H 0.13 0.11 0.24 -0.55 8.28 8.21 1st8A1 THR 218 HA 0.06 0.15 0.39 -0.75 4.39 4.24 1st8A1 THR 218 HB 0.38 0.03 0.11 -0.04 4.32 4.80 1st8A1 THR 218 HG23 0.31 0.01 0.05 -0.04 1.22 1.55 1st8A1 SER 219 H 0.17 -0.04 -0.32 -0.55 8.46 7.72 1st8A1 SER 219 HA 0.31 0.19 0.60 -0.75 4.49 4.84 1st8A1 SER 219 HB2 0.14 -0.04 0.05 -0.04 3.95 4.06 1st8A1 SER 219 HB3 0.12 0.22 0.19 -0.04 3.93 4.43 1st8A1 VAL 220 H 0.07 0.38 -0.36 -0.55 8.24 7.78 1st8A1 VAL 220 HA 0.24 0.04 0.54 -0.75 4.13 4.19 1st8A1 VAL 220 HB 0.00 0.08 -0.04 -0.04 2.12 2.12 1st8A1 VAL 220 HG13 0.04 -0.01 -0.12 -0.04 0.97 0.85 1st8A1 VAL 220 HG23 -0.02 -0.02 0.00 -0.04 0.95 0.87 1st8A1 TYR 221 H 0.39 0.22 0.23 -0.55 8.29 8.58 1st8A1 TYR 221 HA 0.23 0.18 0.60 -0.75 4.56 4.82 1st8A1 TYR 221 HB2 0.14 -0.03 0.12 -0.04 3.06 3.24 1st8A1 TYR 221 HB3 0.21 0.13 -0.21 -0.04 2.98 3.08 1st8A1 TYR 221 HD2 0.06 -0.03 0.07 -0.04 7.15 7.22 1st8A1 TYR 221 HE2 0.03 -0.02 0.03 -0.04 6.85 6.86 1st8A1 GLY 222 H 0.12 0.29 0.19 -0.55 8.43 8.48 1st8A1 GLY 222 HA2 -0.19 0.02 0.35 -0.51 4.01 3.68 1st8A1 GLY 222 HA3 -0.15 0.16 0.83 -0.51 4.01 4.34 1st8A1 GLY 223 H -0.05 0.14 0.19 -0.55 8.43 8.17 1st8A1 GLY 223 HA2 0.02 0.16 0.54 -0.51 4.01 4.23 1st8A1 GLY 223 HA3 -0.00 0.03 0.38 -0.51 4.01 3.90 1st8A1 SER 224 H -0.01 0.04 -0.15 -0.55 8.46 7.79 1st8A1 SER 224 HA 0.01 0.18 0.63 -0.75 4.49 4.55 1st8A1 SER 224 HB2 0.00 0.07 0.18 -0.04 3.95 4.16 1st8A1 SER 224 HB3 -0.00 -0.02 0.06 -0.04 3.93 3.93 1st8A1 VAL 225 H 0.04 0.32 -0.78 -0.55 8.24 7.27 1st8A1 VAL 225 HA 0.03 0.20 0.93 -0.75 4.13 4.53 1st8A1 VAL 225 HB 0.08 -0.03 -0.20 -0.04 2.12 1.93 1st8A1 VAL 225 HG13 -0.01 0.03 -0.29 -0.04 0.97 0.66 1st8A1 VAL 225 HG23 0.01 -0.04 -0.46 -0.04 0.95 0.42 1st8A1 ARG 226 H 0.02 0.54 0.32 -0.55 8.46 8.78 1st8A1 ARG 226 HA 0.15 0.18 1.00 -0.75 4.34 4.91 1st8A1 ARG 226 HB2 0.05 -0.03 0.04 -0.04 1.90 1.93 1st8A1 ARG 226 HB3 0.09 0.04 0.11 -0.04 1.80 2.00 1st8A1 ARG 226 HG2 0.06 -0.06 -0.30 -0.04 1.67 1.33 1st8A1 ARG 226 HG3 0.07 0.00 -0.05 -0.04 1.67 1.65 1st8A1 ARG 226 HD2 0.08 -0.03 -0.10 -0.04 3.22 3.14 1st8A1 ARG 226 HD3 0.10 0.12 0.14 -0.04 3.22 3.54 1st8A1 HIS 227 H 0.27 0.73 0.38 -0.55 8.41 9.25 1st8A1 HIS 227 HA -0.27 0.28 1.12 -0.75 4.63 5.01 1st8A1 HIS 227 HB2 0.12 -0.07 -0.12 -0.04 3.26 3.15 1st8A1 HIS 227 HB3 -0.85 0.03 -0.20 -0.04 3.20 2.14 1st8A1 HIS 227 HD2 -1.48 0.00 -0.30 -0.04 6.97 5.15 1st8A1 HIS 227 HE1 0.15 -0.01 -0.01 -0.04 7.75 7.83 1st8A1 VAL 228 H -0.71 0.80 0.33 -0.55 8.24 8.10 1st8A1 VAL 228 HA -0.08 0.22 0.98 -0.75 4.13 4.50 1st8A1 VAL 228 HB -1.44 -0.00 0.03 -0.04 2.12 0.67 1st8A1 VAL 228 HG13 -0.22 -0.01 -0.33 -0.04 0.97 0.37 1st8A1 VAL 228 HG23 -0.17 -0.00 -0.26 -0.04 0.95 0.47 1st8A1 MET 229 H -0.01 0.57 0.25 -0.55 8.47 8.73 1st8A1 MET 229 HA 0.02 0.22 0.94 -0.75 4.52 4.95 1st8A1 MET 229 HB2 -0.77 -0.01 -0.08 -0.04 2.15 1.25 1st8A1 MET 229 HB3 -0.04 -0.03 0.13 -0.04 2.03 2.05 1st8A1 MET 229 HG2 0.14 -0.06 -0.15 -0.04 2.63 2.52 1st8A1 MET 229 HG3 -0.01 0.01 -0.36 -0.04 2.56 2.16 1st8A1 MET 229 HE3 0.13 0.03 -0.13 -0.04 2.10 2.09 1st8A1 LYS 230 H 0.02 0.82 0.35 -0.55 8.42 9.06 1st8A1 LYS 230 HA -0.03 0.24 1.17 -0.75 4.32 4.95 1st8A1 LYS 230 HB2 0.01 -0.10 -0.12 -0.04 1.87 1.62 1st8A1 LYS 230 HB3 0.14 0.00 0.10 -0.04 1.79 1.99 1st8A1 LYS 230 HG2 -0.07 0.20 0.02 -0.04 1.46 1.58 1st8A1 LYS 230 HG3 0.11 -0.10 -0.14 -0.04 1.46 1.28 1st8A1 LYS 230 HD2 0.19 0.03 -0.11 -0.04 1.69 1.76 1st8A1 LYS 230 HD3 0.05 -0.01 -0.72 -0.04 1.68 0.95 1st8A1 LYS 230 HE2 -0.03 -0.12 -0.20 -0.04 2.99 2.61 1st8A1 LYS 230 HE3 0.21 -0.12 -0.10 -0.04 2.99 2.93 1st8A1 ALA 231 H -0.12 0.64 0.34 -0.55 8.40 8.71 1st8A1 ALA 231 HA -0.07 0.24 0.53 -0.75 4.34 4.29 1st8A1 ALA 231 HB3 -0.72 -0.02 -0.15 -0.04 1.41 0.48 1st8A1 GLY 232 H 0.00 0.67 0.27 -0.55 8.43 8.83 1st8A1 GLY 232 HA2 -0.04 0.31 1.19 -0.51 4.01 4.95 1st8A1 GLY 232 HA3 -0.14 -0.07 0.38 -0.51 4.01 3.67 1st8A1 PHE 233 H 0.15 0.70 0.38 -0.55 8.34 9.01 1st8A1 PHE 233 HA 0.27 0.02 0.43 -0.75 4.62 4.58 1st8A1 PHE 233 HB2 0.23 0.18 0.01 -0.04 3.15 3.54 1st8A1 PHE 233 HB3 0.25 0.18 -0.04 -0.04 3.06 3.41 1st8A1 PHE 233 HD2 -0.21 0.03 -0.41 -0.04 7.28 6.65 1st8A1 PHE 233 HE2 -0.53 0.00 -0.25 -0.04 7.38 6.56 1st8A1 PHE 233 HZ -0.59 -0.21 -0.21 -0.04 7.32 6.27 1st8A1 GLU 234 H 0.34 0.20 0.19 -0.55 8.60 8.78 1st8A1 GLU 234 HA 0.17 0.01 0.38 -0.75 4.29 4.10 1st8A1 GLU 234 HB2 0.43 0.14 0.05 -0.04 2.09 2.67 1st8A1 GLU 234 HB3 0.24 -0.01 0.26 -0.04 1.99 2.44 1st8A1 GLU 234 HG2 0.23 -0.02 0.11 -0.04 2.34 2.62 1st8A1 GLU 234 HG3 0.62 0.03 -0.10 -0.04 2.34 2.84 1st8A1 GLY 235 H 0.03 -0.00 -0.28 -0.55 8.43 7.64 1st8A1 GLY 235 HA2 -0.42 -0.05 0.27 -0.51 4.01 3.30 1st8A1 GLY 235 HA3 -0.41 0.13 0.48 -0.51 4.01 3.71 1st8A1 HIS 236 H 0.10 0.43 -0.23 -0.55 8.41 8.16 1st8A1 HIS 236 HA -0.03 0.25 0.97 -0.75 4.63 5.07 1st8A1 HIS 236 HB2 -0.94 0.01 -0.04 -0.04 3.26 2.25 1st8A1 HIS 236 HB3 -0.87 0.01 0.13 -0.04 3.20 2.43 1st8A1 HIS 236 HD2 -0.20 0.08 0.11 -0.04 6.97 6.92 1st8A1 HIS 236 HE1 0.06 -0.07 0.00 -0.04 7.75 7.71 1st8A1 ASP 237 H -0.25 0.28 0.27 -0.55 8.40 8.15 1st8A1 ASP 237 HA -0.24 0.17 0.95 -0.75 4.63 4.75 1st8A1 ASP 237 HB2 0.04 0.00 0.19 -0.04 2.71 2.91 1st8A1 ASP 237 HB3 -0.00 0.05 -0.02 -0.04 2.70 2.69 1st8A1 TRP 238 H -0.14 0.71 0.43 -0.55 7.97 8.42 1st8A1 TRP 238 HA -0.28 0.30 1.12 -0.75 4.62 5.00 1st8A1 TRP 238 HB2 -0.31 -0.04 0.04 -0.04 3.23 2.88 1st8A1 TRP 238 HB3 -0.23 0.01 0.16 -0.04 3.23 3.13 1st8A1 TRP 238 HD1 -1.26 0.10 0.09 -0.04 7.22 6.11 1st8A1 TRP 238 HE1 -0.69 0.49 0.12 -0.04 10.20 10.08 1st8A1 TRP 238 HE3 -0.15 0.10 -0.16 -0.04 7.59 7.34 1st8A1 TRP 238 HZ2 0.11 0.11 0.01 -0.04 7.44 7.63 1st8A1 TRP 238 HZ3 -0.02 0.13 -0.20 -0.04 7.13 6.99 1st8A1 TRP 238 HH2 0.04 0.04 -0.17 -0.04 7.19 7.05 1st8A1 TYR 239 H -0.20 0.55 0.29 -0.55 8.29 8.37 1st8A1 TYR 239 HA -0.09 0.33 0.80 -0.75 4.56 4.85 1st8A1 TYR 239 HB2 -0.18 0.01 -0.10 -0.04 3.06 2.75 1st8A1 TYR 239 HB3 -0.47 0.01 -0.31 -0.04 2.98 2.17 1st8A1 TYR 239 HD2 -0.41 -0.03 -0.46 -0.04 7.15 6.21 1st8A1 TYR 239 HE2 -0.04 0.08 -0.35 -0.04 6.85 6.51 1st8A1 THR 240 H 0.21 0.53 0.29 -0.55 8.28 8.76 1st8A1 THR 240 HA 0.09 0.10 0.80 -0.75 4.39 4.63 1st8A1 THR 240 HB 0.12 0.01 -0.05 -0.04 4.32 4.36 1st8A1 THR 240 HG23 0.35 0.02 -0.01 -0.04 1.22 1.54 1st8A1 ILE 241 H 0.19 0.15 0.20 -0.55 8.25 8.23 1st8A1 ILE 241 HA 0.22 0.29 0.84 -0.75 4.18 4.77 1st8A1 ILE 241 HB 0.14 -0.02 0.11 -0.04 1.89 2.08 1st8A1 ILE 241 HG12 0.13 0.05 -0.19 -0.04 1.49 1.44 1st8A1 ILE 241 HG13 0.33 -0.11 -0.17 -0.04 1.21 1.22 1st8A1 ILE 241 HG23 0.10 0.03 -0.10 -0.04 0.93 0.92 1st8A1 ILE 241 HD13 0.17 0.02 -0.39 -0.04 0.88 0.63 1st8A1 GLY 242 H 0.29 0.75 0.40 -0.55 8.43 9.31 1st8A1 GLY 242 HA2 -0.02 0.03 0.68 -0.51 4.01 4.18 1st8A1 GLY 242 HA3 -0.36 0.07 0.29 -0.51 4.01 3.49 1st8A1 THR 243 H -0.15 0.56 0.32 -0.55 8.28 8.46 1st8A1 THR 243 HA 0.17 0.15 1.01 -0.75 4.39 4.97 1st8A1 THR 243 HB 0.01 -0.02 0.16 -0.04 4.32 4.42 1st8A1 THR 243 HG23 0.07 0.01 -0.09 -0.04 1.22 1.17 1st8A1 TYR 244 H 0.23 0.22 0.20 -0.55 8.29 8.39 1st8A1 TYR 244 HA 0.19 0.39 1.07 -0.75 4.56 5.46 1st8A1 TYR 244 HB2 0.10 0.00 -0.16 -0.04 3.06 2.97 1st8A1 TYR 244 HB3 -0.64 -0.00 0.04 -0.04 2.98 2.34 1st8A1 TYR 244 HD2 -0.12 0.07 -0.22 -0.04 7.15 6.84 1st8A1 TYR 244 HE2 0.20 0.02 -0.21 -0.04 6.85 6.82 1st8A1 SER 245 H -0.07 0.66 0.19 -0.55 8.46 8.69 1st8A1 SER 245 HA -0.19 0.21 0.92 -0.75 4.49 4.67 1st8A1 SER 245 HB2 -0.04 -0.04 0.18 -0.04 3.95 4.01 1st8A1 SER 245 HB3 -0.06 -0.10 0.05 -0.04 3.93 3.79 1st8A1 PRO 246 HA -0.31 0.12 0.36 -0.51 4.44 4.10 1st8A1 PRO 246 HB2 -0.11 -0.03 0.07 -0.04 2.28 2.17 1st8A1 PRO 246 HB3 -0.04 0.06 0.06 -0.04 2.02 2.06 1st8A1 PRO 246 HG2 -0.15 0.05 0.06 -0.04 2.03 1.95 1st8A1 PRO 246 HG3 -0.24 0.12 -0.02 -0.04 2.03 1.84 1st8A1 PRO 246 HD2 -0.11 0.04 0.20 -0.04 3.68 3.77 1st8A1 PRO 246 HD3 -0.35 0.37 0.04 -0.04 3.65 3.67 1st8A1 ASP 247 H -0.09 0.10 -0.16 -0.55 8.40 7.71 1st8A1 ASP 247 HA -0.02 0.06 0.33 -0.75 4.63 4.25 1st8A1 ASP 247 HB2 -0.01 -0.04 0.03 -0.04 2.71 2.65 1st8A1 ASP 247 HB3 0.01 0.04 0.02 -0.04 2.70 2.73 1st8A1 ARG 248 H -0.03 0.06 -0.20 -0.55 8.46 7.74 1st8A1 ARG 248 HA 0.08 0.20 0.77 -0.75 4.34 4.64 1st8A1 ARG 248 HB2 0.07 0.04 0.08 -0.04 1.90 2.06 1st8A1 ARG 248 HB3 0.05 -0.02 -0.01 -0.04 1.80 1.78 1st8A1 ARG 248 HG2 -0.00 -0.13 0.02 -0.04 1.67 1.52 1st8A1 ARG 248 HG3 0.03 0.02 -0.09 -0.04 1.67 1.59 1st8A1 ARG 248 HD2 0.04 0.03 -0.04 -0.04 3.22 3.22 1st8A1 ARG 248 HD3 0.03 -0.02 -0.03 -0.04 3.22 3.16 1st8A1 GLU 249 H -0.07 0.27 -0.42 -0.55 8.60 7.83 1st8A1 GLU 249 HA 0.07 -0.03 0.24 -0.75 4.29 3.82 1st8A1 GLU 249 HB2 -0.44 0.10 -0.11 -0.04 2.09 1.61 1st8A1 GLU 249 HB3 -0.27 -0.02 0.15 -0.04 1.99 1.82 1st8A1 GLU 249 HG2 -0.49 0.05 -0.14 -0.04 2.34 1.72 1st8A1 GLU 249 HG3 -1.26 -0.07 -0.05 -0.04 2.34 0.93 1st8A1 ASN 250 H 0.04 0.24 -0.07 -0.55 8.53 8.18 1st8A1 ASN 250 HA 0.16 0.31 0.99 -0.75 4.76 5.47 1st8A1 ASN 250 HB2 0.08 0.09 -0.17 -0.04 2.88 2.84 1st8A1 ASN 250 HB3 0.06 -0.15 0.03 -0.04 2.79 2.69 1st8A1 ASN 250 HD21 0.03 0.01 -0.21 -0.04 7.03 6.82 1st8A1 ASN 250 HD22 0.04 -0.09 -0.18 -0.04 7.74 7.47 1st8A1 PHE 251 H 0.28 0.38 0.17 -0.55 8.34 8.61 1st8A1 PHE 251 HA 0.24 0.24 0.99 -0.75 4.62 5.34 1st8A1 PHE 251 HB2 0.15 -0.05 -0.11 -0.04 3.15 3.10 1st8A1 PHE 251 HB3 0.12 0.19 0.14 -0.04 3.06 3.47 1st8A1 PHE 251 HD2 0.26 0.00 -0.24 -0.04 7.28 7.25 1st8A1 PHE 251 HE2 0.16 0.00 -0.27 -0.04 7.38 7.23 1st8A1 PHE 251 HZ 0.13 0.11 -0.35 -0.04 7.32 7.17 1st8A1 LEU 252 H -0.22 0.68 0.23 -0.55 8.37 8.51 1st8A1 LEU 252 HA -0.17 0.24 0.94 -0.75 4.35 4.60 1st8A1 LEU 252 HB2 -0.05 -0.01 0.01 -0.04 1.64 1.55 1st8A1 LEU 252 HB3 -0.10 -0.09 0.13 -0.04 1.64 1.54 1st8A1 LEU 252 HG -0.02 -0.01 -0.03 -0.04 1.64 1.54 1st8A1 LEU 252 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.82 1st8A1 LEU 252 HD23 -0.05 0.04 -0.03 -0.04 0.89 0.81 1st8A1 PRO 253 HA -0.26 0.11 0.43 -0.51 4.44 4.22 1st8A1 PRO 253 HB2 -0.02 -0.20 0.08 -0.04 2.28 2.10 1st8A1 PRO 253 HB3 0.04 0.03 0.09 -0.04 2.02 2.13 1st8A1 PRO 253 HG2 0.05 0.17 0.03 -0.04 2.03 2.24 1st8A1 PRO 253 HG3 0.05 0.02 0.01 -0.04 2.03 2.06 1st8A1 PRO 253 HD2 -0.07 0.06 0.18 -0.04 3.68 3.81 1st8A1 PRO 253 HD3 -0.15 0.38 0.25 -0.04 3.65 4.09 1st8A1 GLN 254 H -0.02 0.80 0.57 -0.55 8.47 9.27 1st8A1 GLN 254 HA -0.02 0.05 0.46 -0.75 4.36 4.10 1st8A1 GLN 254 HB2 0.04 0.19 0.13 -0.04 2.15 2.47 1st8A1 GLN 254 HB3 0.04 -0.04 0.10 -0.04 2.02 2.08 1st8A1 GLN 254 HG2 0.03 -0.03 0.04 -0.04 2.40 2.40 1st8A1 GLN 254 HG3 0.03 -0.03 0.05 -0.04 2.39 2.39 1st8A1 GLN 254 HE21 0.06 0.20 0.04 -0.04 6.97 7.23 1st8A1 GLN 254 HE22 0.04 -0.07 -0.00 -0.04 7.69 7.62 1st8A1 ASN 255 H 0.02 0.08 -0.08 -0.55 8.53 8.01 1st8A1 ASN 255 HA 0.02 0.20 0.71 -0.75 4.76 4.93 1st8A1 ASN 255 HB2 0.02 0.03 0.19 -0.04 2.88 3.07 1st8A1 ASN 255 HB3 0.03 0.03 0.11 -0.04 2.79 2.93 1st8A1 ASN 255 HD21 0.04 -0.01 0.05 -0.04 7.03 7.06 1st8A1 ASN 255 HD22 0.03 0.07 0.09 -0.04 7.74 7.90 1st8A1 GLY 256 H -0.01 0.44 -0.60 -0.55 8.43 7.71 1st8A1 GLY 256 HA2 -0.01 0.08 0.28 -0.51 4.01 3.85 1st8A1 GLY 256 HA3 0.00 0.02 0.32 -0.51 4.01 3.85 1st8A1 LEU 257 H 0.03 -0.06 -0.45 -0.55 8.37 7.34 1st8A1 LEU 257 HA 0.03 0.20 0.90 -0.75 4.35 4.73 1st8A1 LEU 257 HB2 0.04 -0.08 -0.09 -0.04 1.64 1.47 1st8A1 LEU 257 HB3 0.03 0.06 0.03 -0.04 1.64 1.71 1st8A1 LEU 257 HG 0.02 0.14 -0.11 -0.04 1.64 1.65 1st8A1 LEU 257 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 1st8A1 LEU 257 HD23 0.02 0.01 -0.10 -0.04 0.89 0.77 1st8A1 SER 258 H 0.04 0.16 0.18 -0.55 8.46 8.29 1st8A1 SER 258 HA 0.12 0.15 0.77 -0.75 4.49 4.77 1st8A1 SER 258 HB2 0.03 -0.03 0.09 -0.04 3.95 4.00 1st8A1 SER 258 HB3 0.07 0.07 0.19 -0.04 3.93 4.21 1st8A1 LEU 259 H 0.19 0.16 0.07 -0.55 8.37 8.26 1st8A1 LEU 259 HA 0.04 -0.01 0.39 -0.75 4.35 4.01 1st8A1 LEU 259 HB2 0.25 0.02 -0.01 -0.04 1.64 1.86 1st8A1 LEU 259 HB3 0.20 -0.03 -0.03 -0.04 1.64 1.74 1st8A1 LEU 259 HG 0.18 0.01 -0.04 -0.04 1.64 1.75 1st8A1 LEU 259 HD13 -0.01 0.02 -0.17 -0.04 0.93 0.73 1st8A1 LEU 259 HD23 0.08 0.01 -0.11 -0.04 0.89 0.83 1st8A1 THR 260 H -0.10 -0.09 0.24 -0.55 8.28 7.78 1st8A1 THR 260 HA -0.07 0.30 0.85 -0.75 4.39 4.72 1st8A1 THR 260 HB -0.05 0.03 0.06 -0.04 4.32 4.32 1st8A1 THR 260 HG23 -0.02 0.07 -0.10 -0.04 1.22 1.13 1st8A1 GLY 261 H -0.48 -0.08 0.16 -0.55 8.43 7.49 1st8A1 GLY 261 HA2 -2.80 0.06 0.31 -0.51 4.01 1.07 1st8A1 GLY 261 HA3 -0.62 0.18 0.50 -0.51 4.01 3.56 1st8A1 SER 262 H -0.26 -0.09 0.03 -0.55 8.46 7.60 1st8A1 SER 262 HA 0.05 0.33 0.93 -0.75 4.49 5.04 1st8A1 SER 262 HB2 0.03 -0.01 0.15 -0.04 3.95 4.08 1st8A1 SER 262 HB3 -0.02 0.16 -0.11 -0.04 3.93 3.91 1st8A1 THR 263 H 0.10 0.20 0.16 -0.55 8.28 8.18 1st8A1 THR 263 HA 0.19 0.15 0.42 -0.75 4.39 4.39 1st8A1 THR 263 HB 0.12 0.09 0.19 -0.04 4.32 4.67 1st8A1 THR 263 HG23 0.11 -0.01 0.11 -0.04 1.22 1.39 1st8A1 LEU 264 H 0.06 -0.20 -1.05 -0.55 8.37 6.63 1st8A1 LEU 264 HA 0.05 0.15 0.56 -0.75 4.35 4.36 1st8A1 LEU 264 HB2 0.02 -0.13 0.02 -0.04 1.64 1.51 1st8A1 LEU 264 HB3 0.02 0.01 -0.07 -0.04 1.64 1.56 1st8A1 LEU 264 HG 0.02 0.03 0.04 -0.04 1.64 1.69 1st8A1 LEU 264 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 1st8A1 LEU 264 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.85 1st8A1 ASP 265 H 0.11 0.55 0.04 -0.55 8.40 8.55 1st8A1 ASP 265 HA 0.05 0.19 0.97 -0.75 4.63 5.08 1st8A1 ASP 265 HB2 0.18 0.05 0.11 -0.04 2.71 3.01 1st8A1 ASP 265 HB3 0.12 0.09 0.18 -0.04 2.70 3.05 1st8A1 LEU 266 H -0.08 0.16 0.29 -0.55 8.37 8.20 1st8A1 LEU 266 HA 0.03 0.16 0.78 -0.75 4.35 4.56 1st8A1 LEU 266 HB2 -0.79 0.09 0.19 -0.04 1.64 1.09 1st8A1 LEU 266 HB3 -0.59 0.06 0.10 -0.04 1.64 1.17 1st8A1 LEU 266 HG -0.06 -0.03 0.08 -0.04 1.64 1.59 1st8A1 LEU 266 HD13 -0.01 0.00 0.15 -0.04 0.93 1.03 1st8A1 LEU 266 HD23 0.06 0.02 0.06 -0.04 0.89 1.00 1st8A1 ARG 267 H -0.18 0.28 0.24 -0.55 8.46 8.25 1st8A1 ARG 267 HA -0.44 0.24 0.94 -0.75 4.34 4.32 1st8A1 ARG 267 HB2 -1.52 -0.06 -0.13 -0.04 1.90 0.14 1st8A1 ARG 267 HB3 -0.80 0.06 0.14 -0.04 1.80 1.16 1st8A1 ARG 267 HG2 -1.16 0.06 -0.12 -0.04 1.67 0.41 1st8A1 ARG 267 HG3 -0.48 -0.02 -0.23 -0.04 1.67 0.90 1st8A1 ARG 267 HD2 -1.02 0.02 -0.01 -0.04 3.22 2.17 1st8A1 ARG 267 HD3 -1.15 -0.01 0.03 -0.04 3.22 2.05 1st8A1 TYR 268 H -0.17 0.25 0.10 -0.55 8.29 7.92 1st8A1 TYR 268 HA 0.05 0.09 0.45 -0.75 4.56 4.39 1st8A1 TYR 268 HB2 -0.17 -0.03 0.05 -0.04 3.06 2.86 1st8A1 TYR 268 HB3 -0.25 0.01 -0.15 -0.04 2.98 2.55 1st8A1 TYR 268 HD2 0.04 -0.00 -0.13 -0.04 7.15 7.02 1st8A1 TYR 268 HE2 -0.07 0.03 -0.20 -0.04 6.85 6.56 1st8A1 ASP 269 H -0.45 0.19 0.04 -0.55 8.40 7.64 1st8A1 ASP 269 HA -0.40 0.32 0.75 -0.75 4.63 4.55 1st8A1 ASP 269 HB2 -1.50 0.04 -0.34 -0.04 2.71 0.87 1st8A1 ASP 269 HB3 -1.02 0.02 -0.09 -0.04 2.70 1.58 1st8A1 TYR 270 H -0.11 0.65 0.31 -0.55 8.29 8.58 1st8A1 TYR 270 HA -0.34 0.22 0.81 -0.75 4.56 4.50 1st8A1 TYR 270 HB2 -0.17 -0.02 -0.01 -0.04 3.06 2.81 1st8A1 TYR 270 HB3 -0.17 0.01 0.18 -0.04 2.98 2.95 1st8A1 TYR 270 HD2 -0.17 0.06 0.03 -0.04 7.15 7.03 1st8A1 TYR 270 HE2 -0.07 0.09 0.02 -0.04 6.85 6.85 1st8A1 GLY 271 H -0.33 -0.05 -0.33 -0.55 8.43 7.18 1st8A1 GLY 271 HA2 -1.28 0.20 0.85 -0.51 4.01 3.27 1st8A1 GLY 271 HA3 -0.57 0.12 0.40 -0.51 4.01 3.45 1st8A1 GLN 272 H -0.41 0.60 0.22 -0.55 8.47 8.34 1st8A1 GLN 272 HA -0.21 0.08 0.57 -0.75 4.36 4.04 1st8A1 GLN 272 HB2 -0.16 -0.02 0.07 -0.04 2.15 2.00 1st8A1 GLN 272 HB3 -0.21 0.04 -0.02 -0.04 2.02 1.79 1st8A1 GLN 272 HG2 -0.17 -0.03 0.05 -0.04 2.40 2.20 1st8A1 GLN 272 HG3 -0.07 0.02 -0.03 -0.04 2.39 2.26 1st8A1 GLN 272 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.88 1st8A1 GLN 272 HE22 0.16 -0.01 -0.06 -0.04 7.69 7.74 1st8A1 PHE 273 H -0.02 0.33 0.14 -0.55 8.34 8.23 1st8A1 PHE 273 HA -0.11 0.19 0.63 -0.75 4.62 4.58 1st8A1 PHE 273 HB2 -0.17 -0.11 -0.60 -0.04 3.15 2.23 1st8A1 PHE 273 HB3 -0.14 0.03 0.02 -0.04 3.06 2.93 1st8A1 PHE 273 HD2 -0.05 0.01 -0.14 -0.04 7.28 7.06 1st8A1 PHE 273 HE2 -0.03 -0.00 -0.18 -0.04 7.38 7.12 1st8A1 PHE 273 HZ -0.12 0.04 -0.27 -0.04 7.32 6.92 1st8A1 TYR 274 H -0.19 0.69 0.25 -0.55 8.29 8.49 1st8A1 TYR 274 HA -0.02 0.08 0.77 -0.75 4.56 4.64 1st8A1 TYR 274 HB2 -0.21 0.07 -0.30 -0.04 3.06 2.57 1st8A1 TYR 274 HB3 -0.11 -0.00 -0.08 -0.04 2.98 2.75 1st8A1 TYR 274 HD2 0.15 0.07 -0.11 -0.04 7.15 7.22 1st8A1 TYR 274 HE2 0.05 0.03 -0.18 -0.04 6.85 6.72 1st8A1 ALA 275 H -1.08 0.15 0.10 -0.55 8.40 7.02 1st8A1 ALA 275 HA -0.26 0.09 0.29 -0.75 4.34 3.71 1st8A1 ALA 275 HB3 0.15 0.03 0.05 -0.04 1.41 1.60 1st8A1 SER 276 H -0.09 -0.08 -0.27 -0.55 8.46 7.47 1st8A1 SER 276 HA -0.03 0.23 0.61 -0.75 4.49 4.55 1st8A1 SER 276 HB2 0.02 0.06 -0.08 -0.04 3.95 3.91 1st8A1 SER 276 HB3 -0.08 -0.10 -0.06 -0.04 3.93 3.64 1st8A1 LYS 277 H 0.13 0.58 0.37 -0.55 8.42 8.95 1st8A1 LYS 277 HA 0.16 0.09 0.75 -0.75 4.32 4.56 1st8A1 LYS 277 HB2 0.08 0.14 -0.14 -0.04 1.87 1.90 1st8A1 LYS 277 HB3 0.14 -0.06 0.05 -0.04 1.79 1.88 1st8A1 LYS 277 HG2 0.20 0.02 -0.12 -0.04 1.46 1.52 1st8A1 LYS 277 HG3 0.16 -0.03 0.11 -0.04 1.46 1.67 1st8A1 LYS 277 HD2 0.01 0.00 -0.02 -0.04 1.69 1.64 1st8A1 LYS 277 HD3 0.10 -0.12 0.08 -0.04 1.68 1.70 1st8A1 LYS 277 HE2 0.04 0.04 -0.02 -0.04 2.99 3.01 1st8A1 LYS 277 HE3 0.04 0.04 -0.05 -0.04 2.99 2.97 1st8A1 SER 278 H 0.14 0.15 0.17 -0.55 8.46 8.37 1st8A1 SER 278 HA 0.16 0.36 1.20 -0.75 4.49 5.45 1st8A1 SER 278 HB2 -0.23 0.02 -0.09 -0.04 3.95 3.62 1st8A1 SER 278 HB3 -0.17 -0.07 -0.14 -0.04 3.93 3.51 1st8A1 PHE 279 H -0.07 0.50 0.35 -0.55 8.34 8.57 1st8A1 PHE 279 HA 0.18 0.13 0.74 -0.75 4.62 4.91 1st8A1 PHE 279 HB2 0.24 0.01 0.08 -0.04 3.15 3.44 1st8A1 PHE 279 HB3 0.24 0.15 -0.27 -0.04 3.06 3.14 1st8A1 PHE 279 HD2 0.30 0.12 -0.24 -0.04 7.28 7.42 1st8A1 PHE 279 HE2 0.37 -0.03 -0.22 -0.04 7.38 7.45 1st8A1 PHE 279 HZ 0.26 -0.02 -0.18 -0.04 7.32 7.34 1st8A1 PHE 280 H 0.45 0.16 0.22 -0.55 8.34 8.62 1st8A1 PHE 280 HA -0.06 0.20 0.89 -0.75 4.62 4.89 1st8A1 PHE 280 HB2 0.09 0.18 0.07 -0.04 3.15 3.45 1st8A1 PHE 280 HB3 0.17 -0.07 0.18 -0.04 3.06 3.31 1st8A1 PHE 280 HD2 0.08 0.02 -0.23 -0.04 7.28 7.11 1st8A1 PHE 280 HE2 0.06 0.06 -0.34 -0.04 7.38 7.12 1st8A1 PHE 280 HZ 0.05 0.07 -0.10 -0.04 7.32 7.30 1st8A1 ASP 281 H -0.48 0.78 0.28 -0.55 8.40 8.44 1st8A1 ASP 281 HA -0.01 0.13 0.79 -0.75 4.63 4.78 1st8A1 ASP 281 HB2 -0.02 0.10 -0.05 -0.04 2.71 2.69 1st8A1 ASP 281 HB3 -0.20 0.11 0.19 -0.04 2.70 2.76 1st8A1 ASP 282 H -0.30 0.29 0.06 -0.55 8.40 7.90 1st8A1 ASP 282 HA -0.55 0.11 0.48 -0.75 4.63 3.93 1st8A1 ASP 282 HB2 0.12 0.06 0.10 -0.04 2.71 2.95 1st8A1 ASP 282 HB3 0.18 0.01 0.05 -0.04 2.70 2.91 1st8A1 ALA 283 H -0.09 0.03 -0.28 -0.55 8.40 7.51 1st8A1 ALA 283 HA -0.02 0.14 0.49 -0.75 4.34 4.20 1st8A1 ALA 283 HB3 -0.01 0.01 0.02 -0.04 1.41 1.38 1st8A1 LYS 284 H -0.06 0.04 -0.19 -0.55 8.42 7.66 1st8A1 LYS 284 HA -0.01 0.25 0.81 -0.75 4.32 4.62 1st8A1 LYS 284 HB2 -0.02 -0.03 -0.04 -0.04 1.87 1.74 1st8A1 LYS 284 HB3 -0.01 0.03 0.05 -0.04 1.79 1.81 1st8A1 LYS 284 HG2 0.06 -0.09 -0.20 -0.04 1.46 1.20 1st8A1 LYS 284 HG3 0.03 -0.01 -0.07 -0.04 1.46 1.37 1st8A1 LYS 284 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.64 1st8A1 LYS 284 HD3 0.01 0.12 -0.12 -0.04 1.68 1.65 1st8A1 LYS 284 HE2 0.01 0.02 -0.04 -0.04 2.99 2.93 1st8A1 LYS 284 HE3 0.04 0.01 -0.07 -0.04 2.99 2.93 1st8A1 ASN 285 H -0.13 0.05 -0.20 -0.55 8.53 7.71 1st8A1 ASN 285 HA 0.05 -0.01 0.31 -0.75 4.76 4.36 1st8A1 ASN 285 HB2 0.04 0.10 -0.37 -0.04 2.88 2.60 1st8A1 ASN 285 HB3 0.10 -0.04 0.29 -0.04 2.79 3.10 1st8A1 ASN 285 HD21 0.09 -0.02 -0.02 -0.04 7.03 7.04 1st8A1 ASN 285 HD22 0.04 0.02 -0.21 -0.04 7.74 7.55 1st8A1 ARG 286 H -0.15 0.34 0.10 -0.55 8.46 8.19 1st8A1 ARG 286 HA 0.10 0.14 0.80 -0.75 4.34 4.62 1st8A1 ARG 286 HB2 0.03 0.05 0.03 -0.04 1.90 1.97 1st8A1 ARG 286 HB3 -0.00 0.15 -0.20 -0.04 1.80 1.71 1st8A1 ARG 286 HG2 -0.07 -0.13 -0.13 -0.04 1.67 1.29 1st8A1 ARG 286 HG3 -0.12 -0.02 -0.36 -0.04 1.67 1.14 1st8A1 ARG 286 HD2 -0.04 0.02 -0.12 -0.04 3.22 3.03 1st8A1 ARG 286 HD3 -0.02 0.06 -0.10 -0.04 3.22 3.12 1st8A1 ARG 287 H 0.07 0.35 0.20 -0.55 8.46 8.54 1st8A1 ARG 287 HA -0.07 0.19 1.00 -0.75 4.34 4.70 1st8A1 ARG 287 HB2 0.04 -0.07 0.08 -0.04 1.90 1.91 1st8A1 ARG 287 HB3 -0.02 0.16 0.20 -0.04 1.80 2.10 1st8A1 ARG 287 HG2 -0.27 -0.02 -0.27 -0.04 1.67 1.07 1st8A1 ARG 287 HG3 -0.20 0.04 -0.11 -0.04 1.67 1.37 1st8A1 ARG 287 HD2 -0.35 0.04 -0.11 -0.04 3.22 2.76 1st8A1 ARG 287 HD3 -1.18 -0.04 -0.18 -0.04 3.22 1.78 1st8A1 VAL 288 H -0.56 0.57 0.30 -0.55 8.24 8.00 1st8A1 VAL 288 HA -0.25 0.32 0.91 -0.75 4.13 4.35 1st8A1 VAL 288 HB -1.14 -0.01 0.01 -0.04 2.12 0.93 1st8A1 VAL 288 HG13 -0.39 0.01 -0.26 -0.04 0.97 0.29 1st8A1 VAL 288 HG23 -0.33 -0.02 -0.26 -0.04 0.95 0.31 1st8A1 LEU 289 H -0.22 0.63 0.27 -0.55 8.37 8.50 1st8A1 LEU 289 HA -0.04 0.21 0.94 -0.75 4.35 4.71 1st8A1 LEU 289 HB2 -0.23 -0.01 -0.16 -0.04 1.64 1.21 1st8A1 LEU 289 HB3 -0.15 -0.01 0.04 -0.04 1.64 1.47 1st8A1 LEU 289 HG -0.07 0.04 -0.40 -0.04 1.64 1.17 1st8A1 LEU 289 HD13 -0.22 0.00 -0.31 -0.04 0.93 0.36 1st8A1 LEU 289 HD23 -0.59 -0.02 -0.21 -0.04 0.89 0.04 1st8A1 TRP 290 H 0.26 0.71 0.31 -0.55 7.97 8.70 1st8A1 TRP 290 HA -0.06 0.15 0.81 -0.75 4.62 4.77 1st8A1 TRP 290 HB2 0.13 0.13 0.16 -0.04 3.23 3.60 1st8A1 TRP 290 HB3 0.08 0.01 -0.00 -0.04 3.23 3.28 1st8A1 TRP 290 HD1 0.38 0.05 -0.10 -0.04 7.22 7.50 1st8A1 TRP 290 HE1 0.29 -0.03 -0.10 -0.04 10.20 10.32 1st8A1 TRP 290 HE3 -0.34 -0.02 0.03 -0.04 7.59 7.23 1st8A1 TRP 290 HZ2 0.12 -0.06 -0.12 -0.04 7.44 7.34 1st8A1 TRP 290 HZ3 -0.61 0.00 -0.01 -0.04 7.13 6.47 1st8A1 TRP 290 HH2 -0.66 0.02 -0.08 -0.04 7.19 6.43 1st8A1 ALA 291 H 0.16 0.24 0.14 -0.55 8.40 8.39 1st8A1 ALA 291 HA -0.11 0.19 0.57 -0.75 4.34 4.23 1st8A1 ALA 291 HB3 -1.19 -0.01 -0.16 -0.04 1.41 0.02 1st8A1 TRP 292 H 0.11 0.52 0.16 -0.55 7.97 8.21 1st8A1 TRP 292 HA -0.05 0.26 0.67 -0.75 4.62 4.74 1st8A1 TRP 292 HB2 -0.04 0.10 -0.28 -0.04 3.23 2.97 1st8A1 TRP 292 HB3 -0.03 0.06 0.03 -0.04 3.23 3.24 1st8A1 TRP 292 HD1 -0.11 0.28 -0.03 -0.04 7.22 7.32 1st8A1 TRP 292 HE1 -0.37 -0.00 -0.01 -0.04 10.20 9.77 1st8A1 TRP 292 HE3 0.17 -0.00 -0.18 -0.04 7.59 7.53 1st8A1 TRP 292 HZ2 -0.36 -0.02 -0.04 -0.04 7.44 6.98 1st8A1 TRP 292 HZ3 0.11 -0.03 -0.06 -0.04 7.13 7.11 1st8A1 TRP 292 HH2 0.12 -0.02 -0.04 -0.04 7.19 7.21 1st8A1 VAL 293 H 0.10 0.86 0.18 -0.55 8.24 8.83 1st8A1 VAL 293 HA -0.34 0.15 0.73 -0.75 4.13 3.91 1st8A1 VAL 293 HB -0.04 -0.06 -0.06 -0.04 2.12 1.92 1st8A1 VAL 293 HG13 -0.11 0.07 -0.15 -0.04 0.97 0.74 1st8A1 VAL 293 HG23 -0.01 0.02 -0.29 -0.04 0.95 0.63 1st8A1 PRO 294 HA -0.38 0.01 0.41 -0.51 4.44 3.98 1st8A1 PRO 294 HB2 -0.40 0.10 -0.07 -0.04 2.28 1.87 1st8A1 PRO 294 HB3 -0.52 -0.02 0.08 -0.04 2.02 1.52 1st8A1 PRO 294 HG2 -0.88 0.03 -0.04 -0.04 2.03 1.10 1st8A1 PRO 294 HG3 -2.78 0.00 -0.08 -0.04 2.03 -0.87 1st8A1 PRO 294 HD2 -0.50 0.05 -0.03 -0.04 3.68 3.15 1st8A1 PRO 294 HD3 -0.90 0.30 -0.17 -0.04 3.65 2.84 1st8A1 GLU 295 H -0.05 0.06 0.17 -0.55 8.60 8.23 1st8A1 GLU 295 HA 0.06 0.16 0.59 -0.75 4.29 4.35 1st8A1 GLU 295 HB2 -0.01 0.02 0.08 -0.04 2.09 2.13 1st8A1 GLU 295 HB3 -0.08 -0.12 0.09 -0.04 1.99 1.84 1st8A1 GLU 295 HG2 -0.01 -0.07 0.14 -0.04 2.34 2.36 1st8A1 GLU 295 HG3 -0.10 0.10 0.12 -0.04 2.34 2.43 1st8A1 THR 296 H 0.23 0.13 0.13 -0.55 8.28 8.23 1st8A1 THR 296 HA -0.01 0.22 0.91 -0.75 4.39 4.76 1st8A1 THR 296 HB 0.06 -0.01 0.28 -0.04 4.32 4.61 1st8A1 THR 296 HG23 0.03 0.02 -0.10 -0.04 1.22 1.13 1st8A1 ASP 297 H -0.27 -0.02 0.02 -0.55 8.40 7.58 1st8A1 ASP 297 HA -0.39 0.17 0.79 -0.75 4.63 4.45 1st8A1 ASP 297 HB2 -0.63 -0.05 0.16 -0.04 2.71 2.16 1st8A1 ASP 297 HB3 -1.84 0.04 0.04 -0.04 2.70 0.90 1st8A1 SER 298 H -0.22 0.12 0.19 -0.55 8.46 8.00 1st8A1 SER 298 HA -0.08 0.23 0.65 -0.75 4.49 4.53 1st8A1 SER 298 HB2 -0.06 -0.06 0.18 -0.04 3.95 3.97 1st8A1 SER 298 HB3 -0.09 0.28 0.20 -0.04 3.93 4.28 1st8A1 GLN 299 H -0.03 0.21 0.18 -0.55 8.47 8.28 1st8A1 GLN 299 HA 0.01 0.17 0.42 -0.75 4.36 4.20 1st8A1 GLN 299 HB2 0.02 0.07 0.13 -0.04 2.15 2.34 1st8A1 GLN 299 HB3 -0.01 -0.04 0.14 -0.04 2.02 2.07 1st8A1 GLN 299 HG2 -0.00 -0.01 -0.28 -0.04 2.40 2.07 1st8A1 GLN 299 HG3 0.03 0.04 0.03 -0.04 2.39 2.45 1st8A1 GLN 299 HE21 -0.01 0.03 -0.03 -0.04 6.97 6.92 1st8A1 GLN 299 HE22 -0.01 -0.02 -0.07 -0.04 7.69 7.55 1st8A1 ALA 300 H -0.04 0.08 -0.12 -0.55 8.40 7.78 1st8A1 ALA 300 HA -0.03 0.11 0.40 -0.75 4.34 4.06 1st8A1 ALA 300 HB3 -0.04 0.02 0.04 -0.04 1.41 1.40 1st8A1 ASP 301 H -0.10 0.03 -0.41 -0.55 8.40 7.37 1st8A1 ASP 301 HA -0.10 0.06 0.41 -0.75 4.63 4.25 1st8A1 ASP 301 HB2 -0.24 0.20 0.13 -0.04 2.71 2.76 1st8A1 ASP 301 HB3 -0.25 0.05 0.02 -0.04 2.70 2.47 1st8A1 ASP 302 H -0.12 0.37 -0.19 -0.55 8.40 7.92 1st8A1 ASP 302 HA -0.29 0.12 0.45 -0.75 4.63 4.16 1st8A1 ASP 302 HB2 0.00 0.04 0.17 -0.04 2.71 2.88 1st8A1 ASP 302 HB3 -0.00 0.16 -0.03 -0.04 2.70 2.78 1st8A1 ILE 303 H -0.04 0.55 -0.06 -0.55 8.25 8.16 1st8A1 ILE 303 HA 0.01 -0.03 0.37 -0.75 4.18 3.77 1st8A1 ILE 303 HB -0.02 0.05 0.12 -0.04 1.89 2.00 1st8A1 ILE 303 HG12 0.01 -0.08 -0.04 -0.04 1.49 1.34 1st8A1 ILE 303 HG13 0.01 0.12 -0.00 -0.04 1.21 1.29 1st8A1 ILE 303 HG23 0.00 -0.01 -0.08 -0.04 0.93 0.80 1st8A1 ILE 303 HD13 -0.01 -0.03 -0.08 -0.04 0.88 0.72 1st8A1 GLU 304 H -0.05 0.38 -0.37 -0.55 8.60 8.01 1st8A1 GLU 304 HA -0.01 0.02 0.46 -0.75 4.29 4.00 1st8A1 GLU 304 HB2 -0.03 0.09 0.15 -0.04 2.09 2.26 1st8A1 GLU 304 HB3 -0.04 0.06 0.16 -0.04 1.99 2.13 1st8A1 GLU 304 HG2 -0.01 -0.03 0.05 -0.04 2.34 2.31 1st8A1 GLU 304 HG3 -0.01 -0.08 0.00 -0.04 2.34 2.21 1st8A1 LYS 305 H -0.11 0.63 0.07 -0.55 8.42 8.45 1st8A1 LYS 305 HA 0.03 0.06 0.58 -0.75 4.32 4.23 1st8A1 LYS 305 HB2 0.02 -0.06 0.15 -0.04 1.87 1.93 1st8A1 LYS 305 HB3 -0.06 -0.07 0.12 -0.04 1.79 1.74 1st8A1 LYS 305 HG2 -0.42 0.13 0.17 -0.04 1.46 1.29 1st8A1 LYS 305 HG3 -1.02 -0.04 -0.05 -0.04 1.46 0.30 1st8A1 LYS 305 HD2 -0.29 -0.06 -0.04 -0.04 1.69 1.25 1st8A1 LYS 305 HD3 -0.31 -0.08 -0.04 -0.04 1.68 1.21 1st8A1 LYS 305 HE2 -3.06 0.09 -0.11 -0.04 2.99 -0.13 1st8A1 LYS 305 HE3 -0.98 -0.05 -0.08 -0.04 2.99 1.84 1st8A1 GLY 306 H -0.04 0.31 -0.47 -0.55 8.43 7.68 1st8A1 GLY 306 HA2 0.07 -0.01 0.29 -0.51 4.01 3.85 1st8A1 GLY 306 HA3 0.14 0.09 0.53 -0.51 4.01 4.26 1st8A1 TRP 307 H -0.28 0.27 -0.06 -0.55 7.97 7.36 1st8A1 TRP 307 HA 0.08 0.00 0.50 -0.75 4.62 4.44 1st8A1 TRP 307 HB2 0.00 0.18 -0.02 -0.04 3.23 3.35 1st8A1 TRP 307 HB3 0.01 -0.02 -0.14 -0.04 3.23 3.03 1st8A1 TRP 307 HD1 0.01 0.17 -0.18 -0.04 7.22 7.17 1st8A1 TRP 307 HE1 0.03 -0.08 -0.06 -0.04 10.20 10.06 1st8A1 TRP 307 HE3 -0.02 0.10 -0.39 -0.04 7.59 7.24 1st8A1 TRP 307 HZ2 0.10 -0.14 -0.43 -0.04 7.44 6.93 1st8A1 TRP 307 HZ3 -0.02 -0.04 -0.23 -0.04 7.13 6.81 1st8A1 TRP 307 HH2 0.04 0.09 -0.16 -0.04 7.19 7.11 1st8A1 ALA 308 H 0.37 0.71 0.11 -0.55 8.40 9.05 1st8A1 ALA 308 HA -0.08 0.00 0.57 -0.75 4.34 4.08 1st8A1 ALA 308 HB3 0.15 -0.03 -0.07 -0.04 1.41 1.42 1st8A1 GLY 309 H 0.15 0.02 0.05 -0.55 8.43 8.10 1st8A1 GLY 309 HA2 0.22 -0.02 0.42 -0.51 4.01 4.11 1st8A1 GLY 309 HA3 0.02 0.38 0.81 -0.51 4.01 4.71 1st8A1 LEU 310 H 0.19 0.40 0.24 -0.55 8.37 8.65 1st8A1 LEU 310 HA 0.03 0.27 0.82 -0.75 4.35 4.72 1st8A1 LEU 310 HB2 0.04 -0.02 -0.02 -0.04 1.64 1.60 1st8A1 LEU 310 HB3 0.03 0.08 0.06 -0.04 1.64 1.77 1st8A1 LEU 310 HG 0.22 -0.11 -0.28 -0.04 1.64 1.43 1st8A1 LEU 310 HD13 -0.07 -0.01 -0.09 -0.04 0.93 0.72 1st8A1 LEU 310 HD23 -0.11 0.05 -0.07 -0.04 0.89 0.71 1st8A1 GLN 311 H 0.13 0.47 0.23 -0.55 8.47 8.74 1st8A1 GLN 311 HA 0.18 0.20 0.95 -0.75 4.36 4.94 1st8A1 GLN 311 HB2 0.20 -0.04 0.09 -0.04 2.15 2.36 1st8A1 GLN 311 HB3 0.32 0.01 0.07 -0.04 2.02 2.38 1st8A1 GLN 311 HG2 0.12 0.03 -0.28 -0.04 2.40 2.22 1st8A1 GLN 311 HG3 -0.48 -0.05 -0.14 -0.04 2.39 1.68 1st8A1 GLN 311 HE21 0.10 0.10 -0.21 -0.04 6.97 6.92 1st8A1 GLN 311 HE22 0.07 -0.01 -0.28 -0.04 7.69 7.42 1st8A1 SER 312 H 0.12 0.50 0.24 -0.55 8.46 8.77 1st8A1 SER 312 HA 0.27 0.04 0.46 -0.75 4.49 4.50 1st8A1 SER 312 HB2 0.27 0.01 -0.02 -0.04 3.95 4.17 1st8A1 SER 312 HB3 0.15 0.01 -0.02 -0.04 3.93 4.03 1st8A1 PHE 313 H 0.34 0.04 0.08 -0.55 8.34 8.26 1st8A1 PHE 313 HA -0.15 0.15 0.55 -0.75 4.62 4.42 1st8A1 PHE 313 HB2 -0.32 -0.02 0.08 -0.04 3.15 2.85 1st8A1 PHE 313 HB3 -0.03 -0.08 0.06 -0.04 3.06 2.96 1st8A1 PHE 313 HD2 -0.15 0.01 -0.04 -0.04 7.28 7.06 1st8A1 PHE 313 HE2 -0.08 0.02 0.02 -0.04 7.38 7.30 1st8A1 PHE 313 HZ -0.13 -0.10 -0.11 -0.04 7.32 6.94 1st8A1 PRO 314 HA -0.71 0.27 0.44 -0.51 4.44 3.93 1st8A1 PRO 314 HB2 -0.78 -0.09 -0.06 -0.04 2.28 1.31 1st8A1 PRO 314 HB3 -1.85 0.04 0.02 -0.04 2.02 0.19 1st8A1 PRO 314 HG2 -1.26 -0.08 0.09 -0.04 2.03 0.75 1st8A1 PRO 314 HG3 -0.96 0.12 0.10 -0.04 2.03 1.25 1st8A1 PRO 314 HD2 -1.63 0.07 0.27 -0.04 3.68 2.34 1st8A1 PRO 314 HD3 -1.21 0.18 0.23 -0.04 3.65 2.81 1st8A1 ARG 315 H -0.25 0.45 0.29 -0.55 8.46 8.40 1st8A1 ARG 315 HA -0.07 0.07 1.17 -0.75 4.34 4.74 1st8A1 ARG 315 HB2 0.01 -0.00 -0.11 -0.04 1.90 1.76 1st8A1 ARG 315 HB3 0.04 -0.05 -0.38 -0.04 1.80 1.37 1st8A1 ARG 315 HG2 -0.01 0.08 0.04 -0.04 1.67 1.74 1st8A1 ARG 315 HG3 0.02 -0.03 -0.12 -0.04 1.67 1.50 1st8A1 ARG 315 HD2 0.38 -0.05 -0.22 -0.04 3.22 3.29 1st8A1 ARG 315 HD3 0.22 0.14 -0.15 -0.04 3.22 3.40 1st8A1 ALA 316 H 0.07 0.56 0.25 -0.55 8.40 8.73 1st8A1 ALA 316 HA 0.02 0.14 0.60 -0.75 4.34 4.35 1st8A1 ALA 316 HB3 0.33 -0.02 0.05 -0.04 1.41 1.73 1st8A1 LEU 317 H 0.13 0.32 0.34 -0.55 8.37 8.61 1st8A1 LEU 317 HA -0.19 0.34 1.04 -0.75 4.35 4.79 1st8A1 LEU 317 HB2 -0.13 0.01 -0.25 -0.04 1.64 1.23 1st8A1 LEU 317 HB3 -0.08 -0.02 -0.01 -0.04 1.64 1.50 1st8A1 LEU 317 HG 0.01 -0.02 -0.30 -0.04 1.64 1.29 1st8A1 LEU 317 HD13 -0.10 0.03 -0.11 -0.04 0.93 0.70 1st8A1 LEU 317 HD23 -0.15 -0.03 -0.22 -0.04 0.89 0.45 1st8A1 TRP 318 H -0.38 0.58 0.33 -0.55 7.97 7.96 1st8A1 TRP 318 HA 0.03 0.11 0.53 -0.75 4.62 4.53 1st8A1 TRP 318 HB2 0.01 0.12 0.18 -0.04 3.23 3.50 1st8A1 TRP 318 HB3 0.01 0.17 -0.28 -0.04 3.23 3.09 1st8A1 TRP 318 HD1 0.01 0.38 -0.26 -0.04 7.22 7.30 1st8A1 TRP 318 HE1 -0.04 -0.09 -0.15 -0.04 10.20 9.88 1st8A1 TRP 318 HE3 0.01 -0.03 -0.44 -0.04 7.59 7.09 1st8A1 TRP 318 HZ2 -0.18 -0.01 -0.11 -0.04 7.44 7.09 1st8A1 TRP 318 HZ3 0.06 -0.06 -0.20 -0.04 7.13 6.88 1st8A1 TRP 318 HH2 -0.15 -0.03 -0.17 -0.04 7.19 6.80 1st8A1 ILE 319 H 0.29 0.29 0.16 -0.55 8.25 8.44 1st8A1 ILE 319 HA 0.07 0.10 0.85 -0.75 4.18 4.44 1st8A1 ILE 319 HB 0.10 -0.03 -0.06 -0.04 1.89 1.86 1st8A1 ILE 319 HG12 0.10 0.04 -0.05 -0.04 1.49 1.54 1st8A1 ILE 319 HG13 0.09 0.03 -0.11 -0.04 1.21 1.18 1st8A1 ILE 319 HG23 0.13 0.05 -0.09 -0.04 0.93 0.98 1st8A1 ILE 319 HD13 0.08 0.04 -0.11 -0.04 0.88 0.84 1st8A1 ASP 320 H 0.08 0.64 0.30 -0.55 8.40 8.87 1st8A1 ASP 320 HA 0.19 0.12 0.42 -0.75 4.63 4.60 1st8A1 ASP 320 HB2 0.06 0.18 -0.02 -0.04 2.71 2.89 1st8A1 ASP 320 HB3 0.08 -0.17 0.09 -0.04 2.70 2.66 1st8A1 ARG 321 H 0.12 0.17 0.16 -0.55 8.46 8.36 1st8A1 ARG 321 HA 0.07 0.08 0.43 -0.75 4.34 4.17 1st8A1 ARG 321 HB2 0.04 0.04 0.04 -0.04 1.90 1.98 1st8A1 ARG 321 HB3 0.06 0.05 0.14 -0.04 1.80 2.00 1st8A1 ARG 321 HG2 0.07 -0.12 0.17 -0.04 1.67 1.75 1st8A1 ARG 321 HG3 0.05 0.03 0.01 -0.04 1.67 1.71 1st8A1 ARG 321 HD2 0.03 0.01 0.01 -0.04 3.22 3.23 1st8A1 ARG 321 HD3 0.04 0.03 0.04 -0.04 3.22 3.29 1st8A1 ASN 322 H 0.06 0.05 -0.18 -0.55 8.53 7.92 1st8A1 ASN 322 HA 0.04 0.14 0.43 -0.75 4.76 4.62 1st8A1 ASN 322 HB2 0.04 0.05 0.11 -0.04 2.88 3.05 1st8A1 ASN 322 HB3 0.05 0.01 0.08 -0.04 2.79 2.88 1st8A1 ASN 322 HD21 0.06 0.06 -0.01 -0.04 7.03 7.10 1st8A1 ASN 322 HD22 0.05 0.04 0.02 -0.04 7.74 7.81 1st8A1 GLY 323 H 0.07 0.49 -0.62 -0.55 8.43 7.82 1st8A1 GLY 323 HA2 0.08 0.08 0.24 -0.51 4.01 3.90 1st8A1 GLY 323 HA3 0.06 0.08 0.30 -0.51 4.01 3.94 1st8A1 LYS 324 H 0.07 -0.04 -0.46 -0.55 8.42 7.43 1st8A1 LYS 324 HA 0.08 0.22 0.84 -0.75 4.32 4.71 1st8A1 LYS 324 HB2 0.06 -0.06 -0.02 -0.04 1.87 1.81 1st8A1 LYS 324 HB3 0.06 0.00 0.09 -0.04 1.79 1.90 1st8A1 LYS 324 HG2 0.05 0.02 -0.05 -0.04 1.46 1.44 1st8A1 LYS 324 HG3 0.05 0.21 -0.13 -0.04 1.46 1.55 1st8A1 LYS 324 HD2 0.04 -0.01 0.01 -0.04 1.69 1.68 1st8A1 LYS 324 HD3 0.03 0.00 -0.00 -0.04 1.68 1.67 1st8A1 LYS 324 HE2 0.04 0.03 0.00 -0.04 2.99 3.02 1st8A1 LYS 324 HE3 0.05 -0.03 -0.02 -0.04 2.99 2.95 1st8A1 GLN 325 H 0.10 0.09 0.00 -0.55 8.47 8.11 1st8A1 GLN 325 HA 0.23 0.12 0.52 -0.75 4.36 4.48 1st8A1 GLN 325 HB2 0.19 0.09 0.18 -0.04 2.15 2.57 1st8A1 GLN 325 HB3 0.12 0.08 -0.12 -0.04 2.02 2.05 1st8A1 GLN 325 HG2 0.08 -0.18 -0.09 -0.04 2.40 2.17 1st8A1 GLN 325 HG3 0.08 0.01 -0.29 -0.04 2.39 2.14 1st8A1 GLN 325 HE21 0.08 -0.06 0.07 -0.04 6.97 7.01 1st8A1 GLN 325 HE22 0.07 -0.09 0.00 -0.04 7.69 7.64 1st8A1 LEU 326 H 0.30 0.16 0.13 -0.55 8.37 8.41 1st8A1 LEU 326 HA -0.02 0.13 0.78 -0.75 4.35 4.49 1st8A1 LEU 326 HB2 -0.15 -0.05 0.02 -0.04 1.64 1.42 1st8A1 LEU 326 HB3 -0.09 0.10 -0.11 -0.04 1.64 1.51 1st8A1 LEU 326 HG -0.04 0.05 -0.18 -0.04 1.64 1.43 1st8A1 LEU 326 HD13 0.01 -0.01 -0.29 -0.04 0.93 0.59 1st8A1 LEU 326 HD23 -0.71 -0.01 -0.20 -0.04 0.89 -0.08 1st8A1 ILE 327 H -0.36 0.83 0.39 -0.55 8.25 8.56 1st8A1 ILE 327 HA -0.21 0.30 0.81 -0.75 4.18 4.33 1st8A1 ILE 327 HB -1.63 -0.03 -0.07 -0.04 1.89 0.12 1st8A1 ILE 327 HG12 -0.14 -0.10 -0.35 -0.04 1.49 0.86 1st8A1 ILE 327 HG13 -0.01 -0.07 -0.18 -0.04 1.21 0.90 1st8A1 ILE 327 HG23 -0.50 -0.02 -0.20 -0.04 0.93 0.17 1st8A1 ILE 327 HD13 -0.02 0.05 -0.18 -0.04 0.88 0.68 1st8A1 GLN 328 H -0.12 0.43 0.24 -0.55 8.47 8.47 1st8A1 GLN 328 HA -0.29 0.39 0.99 -0.75 4.36 4.70 1st8A1 GLN 328 HB2 0.09 -0.00 -0.00 -0.04 2.15 2.20 1st8A1 GLN 328 HB3 0.10 -0.05 -0.10 -0.04 2.02 1.93 1st8A1 GLN 328 HG2 -0.13 0.02 -0.13 -0.04 2.40 2.11 1st8A1 GLN 328 HG3 -0.12 -0.02 -0.44 -0.04 2.39 1.76 1st8A1 GLN 328 HE21 -0.02 0.41 0.08 -0.04 6.97 7.40 1st8A1 GLN 328 HE22 0.03 0.02 -0.12 -0.04 7.69 7.58 1st8A1 TRP 329 H 0.06 0.48 0.15 -0.55 7.97 8.11 1st8A1 TRP 329 HA -0.44 0.08 0.58 -0.75 4.62 4.09 1st8A1 TRP 329 HB2 -0.03 0.07 -0.46 -0.04 3.23 2.77 1st8A1 TRP 329 HB3 0.17 -0.06 -0.10 -0.04 3.23 3.19 1st8A1 TRP 329 HD1 0.03 -0.01 -0.14 -0.04 7.22 7.07 1st8A1 TRP 329 HE1 -0.04 -0.05 -0.08 -0.04 10.20 9.99 1st8A1 TRP 329 HE3 -0.13 0.27 -0.12 -0.04 7.59 7.57 1st8A1 TRP 329 HZ2 -0.01 -0.02 -0.08 -0.04 7.44 7.29 1st8A1 TRP 329 HZ3 0.08 -0.17 -0.21 -0.04 7.13 6.79 1st8A1 TRP 329 HH2 0.05 -0.08 -0.08 -0.04 7.19 7.03 1st8A1 PRO 330 HA -0.01 0.22 0.51 -0.51 4.44 4.64 1st8A1 PRO 330 HB2 -0.30 0.05 -0.07 -0.04 2.28 1.92 1st8A1 PRO 330 HB3 -0.08 0.06 0.01 -0.04 2.02 1.97 1st8A1 PRO 330 HG2 -1.06 -0.00 -0.00 -0.04 2.03 0.93 1st8A1 PRO 330 HG3 -0.83 0.02 -0.03 -0.04 2.03 1.15 1st8A1 PRO 330 HD2 -2.05 0.07 0.12 -0.04 3.68 1.78 1st8A1 PRO 330 HD3 -1.69 0.13 -0.00 -0.04 3.65 2.04 1st8A1 VAL 331 H 0.02 0.58 0.30 -0.55 8.24 8.59 1st8A1 VAL 331 HA 0.04 0.02 0.40 -0.75 4.13 3.83 1st8A1 VAL 331 HB -0.08 -0.10 0.01 -0.04 2.12 1.91 1st8A1 VAL 331 HG13 -0.17 0.04 -0.17 -0.04 0.97 0.63 1st8A1 VAL 331 HG23 -0.13 0.04 -0.01 -0.04 0.95 0.81 1st8A1 GLU 332 H 0.03 0.15 0.16 -0.55 8.60 8.39 1st8A1 GLU 332 HA -0.02 0.12 0.34 -0.75 4.29 3.97 1st8A1 GLU 332 HB2 -0.03 0.01 0.02 -0.04 2.09 2.06 1st8A1 GLU 332 HB3 0.02 0.06 0.11 -0.04 1.99 2.14 1st8A1 GLU 332 HG2 -0.00 -0.03 0.09 -0.04 2.34 2.36 1st8A1 GLU 332 HG3 -0.03 -0.01 -0.07 -0.04 2.34 2.20 1st8A1 GLU 333 H -0.03 0.08 -0.39 -0.55 8.60 7.71 1st8A1 GLU 333 HA -0.06 0.03 0.33 -0.75 4.29 3.84 1st8A1 GLU 333 HB2 -0.05 0.05 -0.01 -0.04 2.09 2.04 1st8A1 GLU 333 HB3 -0.05 -0.01 0.02 -0.04 1.99 1.91 1st8A1 GLU 333 HG2 -0.07 0.05 0.11 -0.04 2.34 2.39 1st8A1 GLU 333 HG3 -0.05 -0.04 0.04 -0.04 2.34 2.26 1st8A1 ILE 334 H -0.01 0.56 -0.44 -0.55 8.25 7.80 1st8A1 ILE 334 HA -0.12 0.07 0.34 -0.75 4.18 3.71 1st8A1 ILE 334 HB -0.39 0.06 0.01 -0.04 1.89 1.53 1st8A1 ILE 334 HG12 -0.62 -0.05 -0.10 -0.04 1.49 0.68 1st8A1 ILE 334 HG13 -0.79 0.03 0.03 -0.04 1.21 0.43 1st8A1 ILE 334 HG23 -0.36 0.01 -0.23 -0.04 0.93 0.31 1st8A1 ILE 334 HD13 -1.32 -0.00 -0.07 -0.04 0.88 -0.56 1st8A1 GLU 335 H -0.18 0.57 -0.23 -0.55 8.60 8.21 1st8A1 GLU 335 HA -0.38 0.01 0.34 -0.75 4.29 3.51 1st8A1 GLU 335 HB2 -0.17 0.17 0.10 -0.04 2.09 2.15 1st8A1 GLU 335 HB3 -0.27 -0.03 0.04 -0.04 1.99 1.68 1st8A1 GLU 335 HG2 -0.38 -0.04 0.01 -0.04 2.34 1.89 1st8A1 GLU 335 HG3 -0.25 -0.02 0.00 -0.04 2.34 2.03 1st8A1 GLU 336 H -0.15 0.38 -0.48 -0.55 8.60 7.80 1st8A1 GLU 336 HA -0.13 0.06 0.42 -0.75 4.29 3.89 1st8A1 GLU 336 HB2 -0.10 0.12 0.04 -0.04 2.09 2.11 1st8A1 GLU 336 HB3 -0.08 -0.04 0.07 -0.04 1.99 1.90 1st8A1 GLU 336 HG2 -0.09 0.02 0.04 -0.04 2.34 2.27 1st8A1 GLU 336 HG3 -0.07 -0.06 0.04 -0.04 2.34 2.21 1st8A1 LEU 337 H -0.21 0.52 -0.31 -0.55 8.37 7.81 1st8A1 LEU 337 HA -0.11 0.09 0.56 -0.75 4.35 4.14 1st8A1 LEU 337 HB2 -0.33 0.09 0.04 -0.04 1.64 1.41 1st8A1 LEU 337 HB3 -0.20 -0.00 0.06 -0.04 1.64 1.46 1st8A1 LEU 337 HG -0.15 -0.04 -0.01 -0.04 1.64 1.40 1st8A1 LEU 337 HD13 -0.23 0.01 -0.04 -0.04 0.93 0.63 1st8A1 LEU 337 HD23 -0.05 0.02 -0.21 -0.04 0.89 0.61 1st8A1 ARG 338 H -0.26 0.28 -0.31 -0.55 8.46 7.62 1st8A1 ARG 338 HA -0.10 0.08 0.45 -0.75 4.34 4.02 1st8A1 ARG 338 HB2 -0.43 0.16 0.15 -0.04 1.90 1.74 1st8A1 ARG 338 HB3 -0.54 -0.02 -0.04 -0.04 1.80 1.15 1st8A1 ARG 338 HG2 -0.51 -0.05 -0.04 -0.04 1.67 1.03 1st8A1 ARG 338 HG3 -0.49 -0.01 0.03 -0.04 1.67 1.15 1st8A1 ARG 338 HD2 -0.89 0.05 0.07 -0.04 3.22 2.41 1st8A1 ARG 338 HD3 -2.66 -0.04 -0.03 -0.04 3.22 0.45 1st8A1 GLN 339 H 0.09 0.52 0.28 -0.55 8.47 8.82 1st8A1 GLN 339 HA 0.04 0.17 0.81 -0.75 4.36 4.62 1st8A1 GLN 339 HB2 0.06 -0.09 0.28 -0.04 2.15 2.35 1st8A1 GLN 339 HB3 0.04 -0.07 0.19 -0.04 2.02 2.13 1st8A1 GLN 339 HG2 0.01 0.18 -0.04 -0.04 2.40 2.51 1st8A1 GLN 339 HG3 0.02 -0.09 -0.05 -0.04 2.39 2.24 1st8A1 GLN 339 HE21 -0.02 -0.03 -0.12 -0.04 6.97 6.76 1st8A1 GLN 339 HE22 -0.04 0.24 -0.62 -0.04 7.69 7.23 1st8A1 ASN 340 H 0.07 0.06 0.23 -0.55 8.53 8.34 1st8A1 ASN 340 HA 0.08 0.12 0.64 -0.75 4.76 4.84 1st8A1 ASN 340 HB2 0.01 0.05 0.13 -0.04 2.88 3.02 1st8A1 ASN 340 HB3 0.03 -0.02 0.15 -0.04 2.79 2.91 1st8A1 ASN 340 HD21 -0.01 0.37 0.05 -0.04 7.03 7.40 1st8A1 ASN 340 HD22 -0.02 0.02 -0.14 -0.04 7.74 7.56 1st8A1 GLN 341 H -0.01 0.14 0.25 -0.55 8.47 8.31 1st8A1 GLN 341 HA -0.35 0.39 1.23 -0.75 4.36 4.88 1st8A1 GLN 341 HB2 -0.14 0.05 -0.03 -0.04 2.15 1.98 1st8A1 GLN 341 HB3 -0.16 -0.07 0.08 -0.04 2.02 1.83 1st8A1 GLN 341 HG2 -0.64 -0.02 -0.15 -0.04 2.40 1.55 1st8A1 GLN 341 HG3 -2.01 0.06 -0.04 -0.04 2.39 0.36 1st8A1 GLN 341 HE21 -0.20 -0.02 -0.06 -0.04 6.97 6.65 1st8A1 GLN 341 HE22 -0.50 0.01 -0.08 -0.04 7.69 7.08 1st8A1 VAL 342 H -0.35 0.67 0.36 -0.55 8.24 8.37 1st8A1 VAL 342 HA -0.13 0.12 0.89 -0.75 4.13 4.26 1st8A1 VAL 342 HB -0.13 -0.06 0.04 -0.04 2.12 1.93 1st8A1 VAL 342 HG13 -0.07 0.00 -0.12 -0.04 0.97 0.74 1st8A1 VAL 342 HG23 -0.06 0.04 -0.18 -0.04 0.95 0.71 1st8A1 ASN 343 H -0.12 0.20 0.19 -0.55 8.53 8.25 1st8A1 ASN 343 HA -0.18 0.37 1.15 -0.75 4.76 5.34 1st8A1 ASN 343 HB2 -0.18 -0.05 -0.08 -0.04 2.88 2.52 1st8A1 ASN 343 HB3 -0.10 -0.03 0.02 -0.04 2.79 2.63 1st8A1 ASN 343 HD21 -0.07 -0.04 -0.06 -0.04 7.03 6.82 1st8A1 ASN 343 HD22 -0.07 -0.06 -0.24 -0.04 7.74 7.32 1st8A1 LEU 344 H -0.10 0.54 0.41 -0.55 8.37 8.67 1st8A1 LEU 344 HA -0.05 0.18 0.86 -0.75 4.35 4.58 1st8A1 LEU 344 HB2 -0.06 -0.07 0.01 -0.04 1.64 1.48 1st8A1 LEU 344 HB3 -0.03 0.02 -0.01 -0.04 1.64 1.57 1st8A1 LEU 344 HG -0.05 -0.03 -0.33 -0.04 1.64 1.19 1st8A1 LEU 344 HD13 -0.01 -0.00 -0.12 -0.04 0.93 0.76 1st8A1 LEU 344 HD23 -0.02 0.09 -0.01 -0.04 0.89 0.91 1st8A1 GLN 345 H -0.04 0.29 0.14 -0.55 8.47 8.33 1st8A1 GLN 345 HA -0.05 0.20 0.62 -0.75 4.36 4.38 1st8A1 GLN 345 HB2 -0.03 -0.04 0.01 -0.04 2.15 2.04 1st8A1 GLN 345 HB3 -0.03 0.05 0.12 -0.04 2.02 2.12 1st8A1 GLN 345 HG2 -0.04 0.07 0.16 -0.04 2.40 2.55 1st8A1 GLN 345 HG3 -0.05 -0.11 -0.48 -0.04 2.39 1.71 1st8A1 GLN 345 HE21 -0.02 -0.01 -0.04 -0.04 6.97 6.86 1st8A1 GLN 345 HE22 -0.04 -0.01 -0.07 -0.04 7.69 7.54 1st8A1 ASN 346 H -0.03 0.43 0.27 -0.55 8.53 8.65 1st8A1 ASN 346 HA -0.03 -0.02 0.33 -0.75 4.76 4.29 1st8A1 ASN 346 HB2 -0.02 -0.02 -0.03 -0.04 2.88 2.76 1st8A1 ASN 346 HB3 -0.02 0.11 0.04 -0.04 2.79 2.89 1st8A1 ASN 346 HD21 -0.01 -0.03 0.03 -0.04 7.03 6.98 1st8A1 ASN 346 HD22 -0.01 0.02 0.08 -0.04 7.74 7.79 1st8A1 LYS 347 H -0.03 0.50 -0.09 -0.55 8.42 8.25 1st8A1 LYS 347 HA -0.01 0.18 0.98 -0.75 4.32 4.72 1st8A1 LYS 347 HB2 -0.01 0.06 -0.11 -0.04 1.87 1.77 1st8A1 LYS 347 HB3 -0.01 -0.07 -0.01 -0.04 1.79 1.65 1st8A1 LYS 347 HG2 0.01 -0.03 -0.11 -0.04 1.46 1.29 1st8A1 LYS 347 HG3 0.02 0.01 -0.43 -0.04 1.46 1.02 1st8A1 LYS 347 HD2 0.01 -0.06 0.09 -0.04 1.69 1.68 1st8A1 LYS 347 HD3 0.01 -0.01 0.02 -0.04 1.68 1.65 1st8A1 LYS 347 HE2 0.03 -0.06 -0.03 -0.04 2.99 2.89 1st8A1 LYS 347 HE3 0.03 0.18 -0.03 -0.04 2.99 3.13 1st8A1 ASN 348 H -0.00 0.18 0.12 -0.55 8.53 8.28 1st8A1 ASN 348 HA -0.01 0.08 0.63 -0.75 4.76 4.70 1st8A1 ASN 348 HB2 -0.00 0.00 0.11 -0.04 2.88 2.95 1st8A1 ASN 348 HB3 -0.01 0.01 -0.14 -0.04 2.79 2.61 1st8A1 ASN 348 HD21 -0.02 -0.01 -0.10 -0.04 7.03 6.87 1st8A1 ASN 348 HD22 -0.01 0.03 -0.04 -0.04 7.74 7.68 1st8A1 LEU 349 H -0.00 0.79 0.33 -0.55 8.37 8.94 1st8A1 LEU 349 HA 0.03 0.11 0.82 -0.75 4.35 4.56 1st8A1 LEU 349 HB2 0.01 0.01 0.14 -0.04 1.64 1.77 1st8A1 LEU 349 HB3 0.03 0.05 -0.07 -0.04 1.64 1.61 1st8A1 LEU 349 HG 0.08 -0.01 -0.21 -0.04 1.64 1.46 1st8A1 LEU 349 HD13 0.20 -0.03 -0.25 -0.04 0.93 0.80 1st8A1 LEU 349 HD23 0.08 0.03 -0.20 -0.04 0.89 0.76 1st8A1 LYS 350 H 0.01 0.12 -0.02 -0.55 8.42 7.99 1st8A1 LYS 350 HA -0.01 0.03 0.42 -0.75 4.32 4.01 1st8A1 LYS 350 HB2 -0.00 0.06 0.06 -0.04 1.87 1.95 1st8A1 LYS 350 HB3 0.00 -0.07 0.03 -0.04 1.79 1.72 1st8A1 LYS 350 HG2 0.02 -0.09 -0.01 -0.04 1.46 1.34 1st8A1 LYS 350 HG3 0.01 0.15 -0.37 -0.04 1.46 1.21 1st8A1 LYS 350 HD2 0.00 0.03 -0.05 -0.04 1.69 1.64 1st8A1 LYS 350 HD3 0.01 -0.06 -0.03 -0.04 1.68 1.56 1st8A1 LYS 350 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.87 1st8A1 LYS 350 HE3 0.02 -0.06 -0.06 -0.04 2.99 2.85 1st8A1 PRO 351 HA -0.01 0.12 0.33 -0.51 4.44 4.38 1st8A1 PRO 351 HB2 -0.00 -0.09 0.05 -0.04 2.28 2.20 1st8A1 PRO 351 HB3 -0.01 0.20 0.09 -0.04 2.02 2.27 1st8A1 PRO 351 HG2 -0.01 0.06 -0.05 -0.04 2.03 1.99 1st8A1 PRO 351 HG3 -0.02 0.04 -0.63 -0.04 2.03 1.38 1st8A1 PRO 351 HD2 -0.01 0.05 0.12 -0.04 3.68 3.80 1st8A1 PRO 351 HD3 -0.02 0.00 0.09 -0.04 3.65 3.68 1st8A1 GLY 352 H 0.01 0.34 0.31 -0.55 8.43 8.54 1st8A1 GLY 352 HA2 0.03 -0.04 0.42 -0.51 4.01 3.91 1st8A1 GLY 352 HA3 0.01 -0.02 0.44 -0.51 4.01 3.93 1st8A1 SER 353 H 0.04 0.39 -0.07 -0.55 8.46 8.28 1st8A1 SER 353 HA 0.04 0.16 0.80 -0.75 4.49 4.73 1st8A1 SER 353 HB2 0.05 -0.08 0.00 -0.04 3.95 3.88 1st8A1 SER 353 HB3 0.03 0.02 -0.11 -0.04 3.93 3.83 1st8A1 VAL 354 H 0.06 0.24 0.13 -0.55 8.24 8.12 1st8A1 VAL 354 HA 0.16 0.20 0.90 -0.75 4.13 4.64 1st8A1 VAL 354 HB -0.02 -0.02 0.06 -0.04 2.12 2.10 1st8A1 VAL 354 HG13 -0.14 -0.02 -0.23 -0.04 0.97 0.55 1st8A1 VAL 354 HG23 -0.03 0.01 -0.30 -0.04 0.95 0.59 1st8A1 LEU 355 H 0.20 0.87 0.30 -0.55 8.37 9.20 1st8A1 LEU 355 HA 0.14 0.14 0.98 -0.75 4.35 4.87 1st8A1 LEU 355 HB2 0.10 0.00 -0.06 -0.04 1.64 1.64 1st8A1 LEU 355 HB3 0.13 -0.03 0.12 -0.04 1.64 1.82 1st8A1 LEU 355 HG 0.07 0.07 -0.32 -0.04 1.64 1.43 1st8A1 LEU 355 HD13 0.07 -0.01 0.03 -0.04 0.93 0.98 1st8A1 LEU 355 HD23 0.05 -0.01 -0.10 -0.04 0.89 0.79 1st8A1 GLU 356 H 0.16 0.16 0.14 -0.55 8.60 8.52 1st8A1 GLU 356 HA -0.16 0.16 0.80 -0.75 4.29 4.33 1st8A1 GLU 356 HB2 -0.01 0.02 0.02 -0.04 2.09 2.08 1st8A1 GLU 356 HB3 -0.03 -0.03 0.11 -0.04 1.99 1.99 1st8A1 GLU 356 HG2 -1.21 -0.10 -0.41 -0.04 2.34 0.58 1st8A1 GLU 356 HG3 -0.74 0.16 -0.02 -0.04 2.34 1.70 1st8A1 ILE 357 H -0.32 0.73 0.32 -0.55 8.25 8.44 1st8A1 ILE 357 HA -0.07 0.10 0.74 -0.75 4.18 4.20 1st8A1 ILE 357 HB -0.13 -0.04 0.08 -0.04 1.89 1.76 1st8A1 ILE 357 HG12 -0.04 0.02 -0.19 -0.04 1.49 1.24 1st8A1 ILE 357 HG13 -0.02 -0.02 -0.19 -0.04 1.21 0.94 1st8A1 ILE 357 HG23 -0.07 0.01 -0.18 -0.04 0.93 0.65 1st8A1 ILE 357 HD13 -0.00 0.01 -0.26 -0.04 0.88 0.59 1st8A1 HIS 358 H 0.06 0.18 0.11 -0.55 8.41 8.21 1st8A1 HIS 358 HA -0.08 0.12 0.70 -0.75 4.63 4.61 1st8A1 HIS 358 HB2 -0.04 0.02 0.05 -0.04 3.26 3.26 1st8A1 HIS 358 HB3 -0.04 -0.02 0.07 -0.04 3.20 3.16 1st8A1 HIS 358 HD2 -0.02 0.10 0.00 -0.04 6.97 7.01 1st8A1 HIS 358 HE1 0.02 0.00 -0.02 -0.04 7.75 7.71 1st8A1 GLY 359 H 0.03 0.14 0.14 -0.55 8.43 8.20 1st8A1 GLY 359 HA2 0.00 0.01 0.30 -0.51 4.01 3.81 1st8A1 GLY 359 HA3 -0.00 0.13 0.47 -0.51 4.01 4.10 1st8A1 ILE 360 H -0.06 0.14 -0.27 -0.55 8.25 7.52 1st8A1 ILE 360 HA -0.02 0.20 0.82 -0.75 4.18 4.43 1st8A1 ILE 360 HB -0.06 0.03 -0.19 -0.04 1.89 1.62 1st8A1 ILE 360 HG12 -0.06 0.06 -0.46 -0.04 1.49 0.98 1st8A1 ILE 360 HG13 -0.07 -0.02 -0.26 -0.04 1.21 0.83 1st8A1 ILE 360 HG23 -0.01 -0.02 -0.51 -0.04 0.93 0.35 1st8A1 ILE 360 HD13 -0.05 0.02 -0.32 -0.04 0.88 0.49 1st8A1 ALA 361 H 0.00 0.18 0.07 -0.55 8.40 8.11 1st8A1 ALA 361 HA -0.02 0.08 0.55 -0.75 4.34 4.19 1st8A1 ALA 361 HB3 0.02 0.05 0.21 -0.04 1.41 1.66 1st8A1 ALA 362 H -0.07 0.36 0.11 -0.55 8.40 8.25 1st8A1 ALA 362 HA -0.03 0.06 0.09 -0.75 4.34 3.71 1st8A1 ALA 362 HB3 -0.08 0.06 -0.28 -0.04 1.41 1.07 1st8A1 SER 363 H -0.06 0.07 -0.41 -0.55 8.46 7.51 1st8A1 SER 363 HA -0.11 0.15 0.78 -0.75 4.49 4.55 1st8A1 SER 363 HB2 -0.24 0.02 0.03 -0.04 3.95 3.72 1st8A1 SER 363 HB3 -0.75 0.06 0.14 -0.04 3.93 3.34 1st8A1 GLN 364 H -0.01 0.38 -0.24 -0.55 8.47 8.06 1st8A1 GLN 364 HA 0.19 0.35 0.90 -0.75 4.36 5.04 1st8A1 GLN 364 HB2 0.13 -0.07 -0.19 -0.04 2.15 1.97 1st8A1 GLN 364 HB3 0.13 -0.03 0.28 -0.04 2.02 2.37 1st8A1 GLN 364 HG2 0.36 0.09 -0.01 -0.04 2.40 2.80 1st8A1 GLN 364 HG3 0.41 -0.08 0.12 -0.04 2.39 2.80 1st8A1 GLN 364 HE21 0.17 -0.12 -0.17 -0.04 6.97 6.81 1st8A1 GLN 364 HE22 0.22 0.27 -0.54 -0.04 7.69 7.60 1st8A1 ALA 365 H 0.15 0.49 0.26 -0.55 8.40 8.75 1st8A1 ALA 365 HA 0.08 0.18 0.97 -0.75 4.34 4.82 1st8A1 ALA 365 HB3 0.06 0.01 -0.12 -0.04 1.41 1.32 1st8A1 ASP 366 H 0.13 0.54 0.27 -0.55 8.40 8.79 1st8A1 ASP 366 HA 0.05 0.23 0.96 -0.75 4.63 5.11 1st8A1 ASP 366 HB2 -0.12 0.03 -0.07 -0.04 2.71 2.50 1st8A1 ASP 366 HB3 0.15 -0.04 0.16 -0.04 2.70 2.93 1st8A1 VAL 367 H 0.10 0.71 0.35 -0.55 8.24 8.85 1st8A1 VAL 367 HA 0.10 0.34 1.34 -0.75 4.13 5.16 1st8A1 VAL 367 HB 0.09 -0.05 0.10 -0.04 2.12 2.21 1st8A1 VAL 367 HG13 0.04 0.00 -0.18 -0.04 0.97 0.79 1st8A1 VAL 367 HG23 0.05 -0.01 -0.19 -0.04 0.95 0.75 1st8A1 THR 368 H 0.07 0.86 0.48 -0.55 8.28 9.14 1st8A1 THR 368 HA 0.15 0.30 1.24 -0.75 4.39 5.32 1st8A1 THR 368 HB 0.17 -0.05 0.15 -0.04 4.32 4.55 1st8A1 THR 368 HG23 0.19 -0.01 -0.12 -0.04 1.22 1.24 1st8A1 ILE 369 H 0.11 0.60 0.43 -0.55 8.25 8.84 1st8A1 ILE 369 HA -0.09 0.22 1.01 -0.75 4.18 4.58 1st8A1 ILE 369 HB -0.05 0.03 -0.16 -0.04 1.89 1.67 1st8A1 ILE 369 HG12 -0.95 -0.03 -0.20 -0.04 1.49 0.27 1st8A1 ILE 369 HG13 -0.31 0.03 0.09 -0.04 1.21 0.97 1st8A1 ILE 369 HG23 0.09 0.02 -0.04 -0.04 0.93 0.96 1st8A1 ILE 369 HD13 -0.16 -0.00 -0.10 -0.04 0.88 0.57 1st8A1 SER 370 H -0.23 0.54 0.35 -0.55 8.46 8.57 1st8A1 SER 370 HA -0.04 0.21 0.98 -0.75 4.49 4.88 1st8A1 SER 370 HB2 -0.02 0.02 -0.12 -0.04 3.95 3.79 1st8A1 SER 370 HB3 -0.06 -0.11 0.13 -0.04 3.93 3.84 1st8A1 PHE 371 H 0.13 0.65 0.25 -0.55 8.34 8.81 1st8A1 PHE 371 HA -0.06 0.30 1.10 -0.75 4.62 5.21 1st8A1 PHE 371 HB2 0.00 -0.02 0.18 -0.04 3.15 3.27 1st8A1 PHE 371 HB3 -0.30 0.00 -0.06 -0.04 3.06 2.66 1st8A1 PHE 371 HD2 0.06 0.09 -0.13 -0.04 7.28 7.27 1st8A1 PHE 371 HE2 0.23 0.01 -0.13 -0.04 7.38 7.45 1st8A1 PHE 371 HZ 0.19 0.04 -0.08 -0.04 7.32 7.43 1st8A1 LYS 372 H 0.01 0.75 0.37 -0.55 8.42 9.00 1st8A1 LYS 372 HA -0.02 0.11 0.86 -0.75 4.32 4.51 1st8A1 LYS 372 HB2 -0.03 -0.04 0.01 -0.04 1.87 1.77 1st8A1 LYS 372 HB3 -0.03 -0.04 0.10 -0.04 1.79 1.77 1st8A1 LYS 372 HG2 -0.04 0.07 -0.21 -0.04 1.46 1.24 1st8A1 LYS 372 HG3 -0.03 0.03 0.02 -0.04 1.46 1.44 1st8A1 LYS 372 HD2 -0.03 0.03 -0.04 -0.04 1.69 1.61 1st8A1 LYS 372 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.56 1st8A1 LYS 372 HE2 -0.02 0.01 -0.06 -0.04 2.99 2.87 1st8A1 LYS 372 HE3 -0.03 -0.05 -0.09 -0.04 2.99 2.78 1st8A1 LEU 373 H -0.07 0.20 0.12 -0.55 8.37 8.08 1st8A1 LEU 373 HA -0.15 0.17 0.89 -0.75 4.35 4.51 1st8A1 LEU 373 HB2 -0.11 0.04 -0.01 -0.04 1.64 1.52 1st8A1 LEU 373 HB3 -0.13 0.05 -0.04 -0.04 1.64 1.48 1st8A1 LEU 373 HG -0.08 -0.00 -0.07 -0.04 1.64 1.44 1st8A1 LEU 373 HD13 -0.03 0.01 -0.05 -0.04 0.93 0.82 1st8A1 LEU 373 HD23 -0.42 0.01 -0.21 -0.04 0.89 0.24 1st8A1 GLU 374 H -0.10 0.38 0.19 -0.55 8.60 8.52 1st8A1 GLU 374 HA -0.05 0.13 0.85 -0.75 4.29 4.46 1st8A1 GLU 374 HB2 -0.04 -0.03 0.02 -0.04 2.09 2.00 1st8A1 GLU 374 HB3 -0.05 0.03 -0.14 -0.04 1.99 1.79 1st8A1 GLU 374 HG2 -0.07 0.12 -0.02 -0.04 2.34 2.34 1st8A1 GLU 374 HG3 -0.05 0.01 -0.03 -0.04 2.34 2.22 1st8A1 GLY 375 H -0.04 0.14 0.12 -0.55 8.43 8.11 1st8A1 GLY 375 HA2 -0.01 0.00 0.35 -0.51 4.01 3.84 1st8A1 GLY 375 HA3 -0.02 0.15 0.43 -0.51 4.01 4.06 1st8A1 LEU 376 H -0.06 0.13 -0.05 -0.55 8.37 7.84 1st8A1 LEU 376 HA -0.12 0.14 0.30 -0.75 4.35 3.92 1st8A1 LEU 376 HB2 -0.15 -0.03 0.04 -0.04 1.64 1.45 1st8A1 LEU 376 HB3 -0.72 0.06 -0.09 -0.04 1.64 0.84 1st8A1 LEU 376 HG -0.18 -0.01 -0.16 -0.04 1.64 1.24 1st8A1 LEU 376 HD13 -0.38 0.06 -0.21 -0.04 0.93 0.36 1st8A1 LEU 376 HD23 -0.33 0.02 -0.10 -0.04 0.89 0.44 1st8A1 LYS 377 H 0.05 0.03 -0.20 -0.55 8.42 7.74 1st8A1 LYS 377 HA 0.20 0.10 0.30 -0.75 4.32 4.17 1st8A1 LYS 377 HB2 0.06 0.06 0.03 -0.04 1.87 1.99 1st8A1 LYS 377 HB3 0.08 -0.01 0.06 -0.04 1.79 1.89 1st8A1 LYS 377 HG2 0.03 -0.20 -0.07 -0.04 1.46 1.19 1st8A1 LYS 377 HG3 0.04 0.11 -0.23 -0.04 1.46 1.33 1st8A1 LYS 377 HD2 0.03 0.00 -0.01 -0.04 1.69 1.68 1st8A1 LYS 377 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 1st8A1 LYS 377 HE2 0.02 0.03 -0.08 -0.04 2.99 2.92 1st8A1 LYS 377 HE3 0.03 0.03 -0.04 -0.04 2.99 2.96 1st8A1 GLU 378 H 0.04 0.30 -0.81 -0.55 8.60 7.59 1st8A1 GLU 378 HA 0.05 0.10 0.52 -0.75 4.29 4.20 1st8A1 GLU 378 HB2 0.01 0.19 0.04 -0.04 2.09 2.29 1st8A1 GLU 378 HB3 0.02 -0.06 0.08 -0.04 1.99 1.99 1st8A1 GLU 378 HG2 0.01 -0.10 -0.02 -0.04 2.34 2.19 1st8A1 GLU 378 HG3 0.01 -0.01 0.01 -0.04 2.34 2.31 1st8A1 ALA 379 H 0.12 0.64 -0.26 -0.55 8.40 8.36 1st8A1 ALA 379 HA 0.05 -0.14 0.45 -0.75 4.34 3.93 1st8A1 ALA 379 HB3 0.20 -0.01 -0.09 -0.04 1.41 1.46 1st8A1 GLU 380 H 0.07 0.01 0.32 -0.55 8.60 8.45 1st8A1 GLU 380 HA 0.11 0.05 0.46 -0.75 4.29 4.16 1st8A1 GLU 380 HB2 0.34 -0.00 0.16 -0.04 2.09 2.54 1st8A1 GLU 380 HB3 0.26 0.07 -0.03 -0.04 1.99 2.24 1st8A1 GLU 380 HG2 0.11 0.07 0.09 -0.04 2.34 2.57 1st8A1 GLU 380 HG3 0.07 -0.07 0.21 -0.04 2.34 2.52 1st8A1 VAL 381 H 0.09 0.10 0.19 -0.55 8.24 8.07 1st8A1 VAL 381 HA 0.08 0.27 0.67 -0.75 4.13 4.40 1st8A1 VAL 381 HB 0.04 -0.05 0.18 -0.04 2.12 2.24 1st8A1 VAL 381 HG13 0.01 -0.02 -0.20 -0.04 0.97 0.72 1st8A1 VAL 381 HG23 0.04 0.02 0.02 -0.04 0.95 0.99 1st8A1 LEU 382 H 0.06 0.71 0.23 -0.55 8.37 8.83 1st8A1 LEU 382 HA -0.05 0.04 0.57 -0.75 4.35 4.15 1st8A1 LEU 382 HB2 -0.14 0.11 -0.22 -0.04 1.64 1.35 1st8A1 LEU 382 HB3 -0.34 -0.03 -0.08 -0.04 1.64 1.14 1st8A1 LEU 382 HG -0.31 -0.03 -0.49 -0.04 1.64 0.78 1st8A1 LEU 382 HD13 -0.13 -0.02 -0.01 -0.04 0.93 0.73 1st8A1 LEU 382 HD23 -0.91 -0.01 -0.14 -0.04 0.89 -0.22 1st8A1 ASP 383 H -0.05 0.15 0.11 -0.55 8.40 8.06 1st8A1 ASP 383 HA -0.06 0.03 0.55 -0.75 4.63 4.39 1st8A1 ASP 383 HB2 -0.04 -0.02 0.17 -0.04 2.71 2.78 1st8A1 ASP 383 HB3 -0.05 0.05 0.15 -0.04 2.70 2.81 1st8A1 THR 384 H -0.14 0.16 0.11 -0.55 8.28 7.86 1st8A1 THR 384 HA -0.12 0.21 0.91 -0.75 4.39 4.63 1st8A1 THR 384 HB -0.74 0.05 0.10 -0.04 4.32 3.68 1st8A1 THR 384 HG23 -0.10 0.05 -0.26 -0.04 1.22 0.87 1st8A1 THR 385 H -0.10 0.03 -0.15 -0.55 8.28 7.52 1st8A1 THR 385 HA -0.10 0.12 0.35 -0.75 4.39 4.01 1st8A1 THR 385 HB -0.04 -0.04 0.05 -0.04 4.32 4.24 1st8A1 THR 385 HG23 -0.03 0.03 -0.08 -0.04 1.22 1.10 1st8A1 LEU 386 H -0.03 0.01 -0.18 -0.55 8.37 7.62 1st8A1 LEU 386 HA 0.01 0.30 0.88 -0.75 4.35 4.79 1st8A1 LEU 386 HB2 -0.00 -0.03 -0.04 -0.04 1.64 1.53 1st8A1 LEU 386 HB3 0.01 0.02 0.10 -0.04 1.64 1.73 1st8A1 LEU 386 HG -0.01 -0.12 -0.17 -0.04 1.64 1.30 1st8A1 LEU 386 HD13 -0.00 0.00 -0.03 -0.04 0.93 0.86 1st8A1 LEU 386 HD23 0.00 0.06 -0.11 -0.04 0.89 0.80 1st8A1 VAL 387 H -0.00 0.01 -0.38 -0.55 8.24 7.32 1st8A1 VAL 387 HA 0.05 0.02 0.36 -0.75 4.13 3.80 1st8A1 VAL 387 HB 0.14 0.07 0.01 -0.04 2.12 2.31 1st8A1 VAL 387 HG13 0.12 -0.02 -0.34 -0.04 0.97 0.69 1st8A1 VAL 387 HG23 -0.02 -0.02 -0.01 -0.04 0.95 0.85 1st8A1 ASP 388 H 0.06 0.12 0.14 -0.55 8.40 8.16 1st8A1 ASP 388 HA 0.09 0.24 0.72 -0.75 4.63 4.93 1st8A1 ASP 388 HB2 0.05 0.12 0.15 -0.04 2.71 2.99 1st8A1 ASP 388 HB3 0.03 -0.06 0.24 -0.04 2.70 2.88 1st8A1 PRO 389 HA -0.31 0.04 0.25 -0.51 4.44 3.92 1st8A1 PRO 389 HB2 -0.49 0.01 -0.47 -0.04 2.28 1.29 1st8A1 PRO 389 HB3 -1.30 0.03 -0.06 -0.04 2.02 0.65 1st8A1 PRO 389 HG2 -0.16 0.09 0.10 -0.04 2.03 2.03 1st8A1 PRO 389 HG3 -0.19 0.04 0.15 -0.04 2.03 1.98 1st8A1 PRO 389 HD2 0.05 0.07 0.32 -0.04 3.68 4.09 1st8A1 PRO 389 HD3 0.22 0.36 0.21 -0.04 3.65 4.40 1st8A1 GLN 390 H -0.06 0.17 -0.20 -0.55 8.47 7.84 1st8A1 GLN 390 HA -0.09 0.05 0.37 -0.75 4.36 3.94 1st8A1 GLN 390 HB2 0.01 0.11 0.19 -0.04 2.15 2.41 1st8A1 GLN 390 HB3 0.01 -0.05 0.10 -0.04 2.02 2.04 1st8A1 GLN 390 HG2 -0.03 -0.07 -0.26 -0.04 2.40 2.00 1st8A1 GLN 390 HG3 -0.05 0.13 0.13 -0.04 2.39 2.56 1st8A1 GLN 390 HE21 0.18 -0.02 0.01 -0.04 6.97 7.10 1st8A1 GLN 390 HE22 -0.09 0.42 0.13 -0.04 7.69 8.10 1st8A1 ALA 391 H -0.01 0.09 -0.21 -0.55 8.40 7.72 1st8A1 ALA 391 HA -0.01 0.07 0.38 -0.75 4.34 4.02 1st8A1 ALA 391 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 1st8A1 LEU 392 H -0.03 0.48 -0.24 -0.55 8.37 8.03 1st8A1 LEU 392 HA 0.00 0.02 0.32 -0.75 4.35 3.95 1st8A1 LEU 392 HB2 -0.00 -0.03 -0.04 -0.04 1.64 1.52 1st8A1 LEU 392 HB3 -0.05 0.11 -0.02 -0.04 1.64 1.64 1st8A1 LEU 392 HG 0.09 0.05 -0.21 -0.04 1.64 1.53 1st8A1 LEU 392 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.84 1st8A1 LEU 392 HD23 -0.02 -0.02 -0.15 -0.04 0.89 0.66 1st8A1 CYS 393 H -0.07 0.45 -0.31 -0.55 8.50 8.03 1st8A1 CYS 393 HA 0.03 0.16 0.32 -0.75 4.58 4.34 1st8A1 CYS 393 HB2 -0.11 0.06 -0.18 -0.04 2.97 2.70 1st8A1 CYS 393 HB3 -0.13 -0.09 -0.18 -0.04 2.97 2.53 1st8A1 ASN 394 H -0.04 0.50 -0.26 -0.55 8.53 8.17 1st8A1 ASN 394 HA -0.05 -0.03 0.48 -0.75 4.76 4.41 1st8A1 ASN 394 HB2 -0.04 0.11 0.14 -0.04 2.88 3.05 1st8A1 ASN 394 HB3 -0.04 -0.04 0.02 -0.04 2.79 2.69 1st8A1 ASN 394 HD21 -0.17 0.34 0.10 -0.04 7.03 7.26 1st8A1 ASN 394 HD22 -0.08 0.20 -0.08 -0.04 7.74 7.75 1st8A1 GLU 395 H 0.00 0.34 -0.36 -0.55 8.60 8.04 1st8A1 GLU 395 HA 0.00 0.04 0.56 -0.75 4.29 4.14 1st8A1 GLU 395 HB2 0.01 -0.05 0.04 -0.04 2.09 2.05 1st8A1 GLU 395 HB3 0.02 0.07 0.11 -0.04 1.99 2.15 1st8A1 GLU 395 HG2 0.02 0.03 -0.28 -0.04 2.34 2.07 1st8A1 GLU 395 HG3 0.01 -0.04 0.02 -0.04 2.34 2.28 1st8A1 ARG 396 H 0.05 0.52 -0.19 -0.55 8.46 8.28 1st8A1 ARG 396 HA 0.05 0.10 0.95 -0.75 4.34 4.68 1st8A1 ARG 396 HB2 0.13 0.01 0.13 -0.04 1.90 2.12 1st8A1 ARG 396 HB3 0.08 0.06 -0.00 -0.04 1.80 1.90 1st8A1 ARG 396 HG2 0.05 0.04 -0.20 -0.04 1.67 1.52 1st8A1 ARG 396 HG3 0.06 -0.06 -0.22 -0.04 1.67 1.41 1st8A1 ARG 396 HD2 0.17 -0.02 -0.10 -0.04 3.22 3.23 1st8A1 ARG 396 HD3 0.11 0.03 -0.12 -0.04 3.22 3.19 1st8A1 GLY 397 H 0.04 0.11 -0.08 -0.55 8.43 7.95 1st8A1 GLY 397 HA2 0.25 0.20 0.51 -0.51 4.01 4.46 1st8A1 GLY 397 HA3 0.08 -0.07 0.33 -0.51 4.01 3.84 1st8A1 ALA 398 H 0.11 0.10 0.08 -0.55 8.40 8.15 1st8A1 ALA 398 HA -0.40 0.11 0.25 -0.75 4.34 3.54 1st8A1 ALA 398 HB3 -0.14 0.00 -0.04 -0.04 1.41 1.19 1st8A1 SER 399 H -0.04 -0.05 -0.48 -0.55 8.46 7.35 1st8A1 SER 399 HA -0.06 0.17 0.49 -0.75 4.49 4.34 1st8A1 SER 399 HB2 -0.03 0.03 0.03 -0.04 3.95 3.93 1st8A1 SER 399 HB3 -0.05 -0.02 -0.03 -0.04 3.93 3.79 1st8A1 SER 400 H -0.04 0.39 -0.43 -0.55 8.46 7.84 1st8A1 SER 400 HA -0.01 0.04 0.61 -0.75 4.49 4.38 1st8A1 SER 400 HB2 0.01 -0.06 0.05 -0.04 3.95 3.91 1st8A1 SER 400 HB3 0.01 0.14 -0.00 -0.04 3.93 4.03 1st8A1 ARG 401 H -0.01 0.12 0.12 -0.55 8.46 8.13 1st8A1 ARG 401 HA -0.04 0.14 0.57 -0.75 4.34 4.26 1st8A1 ARG 401 HB2 -0.01 -0.15 0.14 -0.04 1.90 1.84 1st8A1 ARG 401 HB3 -0.01 0.15 0.10 -0.04 1.80 1.99 1st8A1 ARG 401 HG2 -0.02 0.08 -0.01 -0.04 1.67 1.68 1st8A1 ARG 401 HG3 -0.02 0.01 0.07 -0.04 1.67 1.69 1st8A1 ARG 401 HD2 -0.01 -0.07 0.03 -0.04 3.22 3.13 1st8A1 ARG 401 HD3 -0.01 -0.11 0.02 -0.04 3.22 3.08 1st8A1 GLY 402 H -0.04 0.44 0.30 -0.55 8.43 8.58 1st8A1 GLY 402 HA2 0.02 0.15 0.85 -0.51 4.01 4.51 1st8A1 GLY 402 HA3 -0.01 -0.03 0.24 -0.51 4.01 3.70 1st8A1 ALA 403 H -0.00 0.08 0.14 -0.55 8.40 8.08 1st8A1 ALA 403 HA 0.00 0.05 0.69 -0.75 4.34 4.33 1st8A1 ALA 403 HB3 0.01 -0.03 0.14 -0.04 1.41 1.50 1st8A1 LEU 404 H -0.04 0.12 0.15 -0.55 8.37 8.06 1st8A1 LEU 404 HA 0.04 0.16 0.73 -0.75 4.35 4.53 1st8A1 LEU 404 HB2 -0.03 0.05 0.28 -0.04 1.64 1.90 1st8A1 LEU 404 HB3 0.04 -0.09 0.19 -0.04 1.64 1.75 1st8A1 LEU 404 HG -0.01 -0.03 -0.04 -0.04 1.64 1.52 1st8A1 LEU 404 HD13 -0.04 0.04 -0.15 -0.04 0.93 0.75 1st8A1 LEU 404 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.75 1st8A1 GLY 405 H 0.10 0.22 -0.10 -0.55 8.43 8.10 1st8A1 GLY 405 HA2 -0.09 -0.07 0.24 -0.51 4.01 3.59 1st8A1 GLY 405 HA3 -0.18 0.24 1.01 -0.51 4.01 4.58 1st8A1 PRO 406 HA -0.42 0.32 0.47 -0.51 4.44 4.31 1st8A1 PRO 406 HB2 -1.01 -0.06 -0.17 -0.04 2.28 1.00 1st8A1 PRO 406 HB3 -1.69 0.08 -0.11 -0.04 2.02 0.26 1st8A1 PRO 406 HG2 -0.21 0.12 0.02 -0.04 2.03 1.91 1st8A1 PRO 406 HG3 -0.39 0.30 -0.07 -0.04 2.03 1.83 1st8A1 PRO 406 HD2 -0.11 -0.12 -0.23 -0.04 3.68 3.18 1st8A1 PRO 406 HD3 -0.13 0.22 0.41 -0.04 3.65 4.11 1st8A1 PHE 407 H -0.71 0.42 0.30 -0.55 8.34 7.80 1st8A1 PHE 407 HA -0.87 0.30 0.91 -0.75 4.62 4.21 1st8A1 PHE 407 HB2 -0.54 0.10 0.14 -0.04 3.15 2.80 1st8A1 PHE 407 HB3 -0.36 -0.05 0.01 -0.04 3.06 2.62 1st8A1 PHE 407 HD2 -1.01 -0.02 -0.19 -0.04 7.28 6.02 1st8A1 PHE 407 HE2 -0.30 -0.01 -0.16 -0.04 7.38 6.86 1st8A1 PHE 407 HZ -0.17 -0.01 -0.12 -0.04 7.32 6.98 1st8A1 GLY 408 H -0.65 0.57 0.23 -0.55 8.43 8.03 1st8A1 GLY 408 HA2 0.35 -0.01 0.38 -0.51 4.01 4.22 1st8A1 GLY 408 HA3 0.07 0.21 0.80 -0.51 4.01 4.58 1st8A1 LEU 409 H 0.30 0.86 0.38 -0.55 8.37 9.37 1st8A1 LEU 409 HA 0.37 0.25 1.13 -0.75 4.35 5.35 1st8A1 LEU 409 HB2 0.23 -0.05 -0.04 -0.04 1.64 1.74 1st8A1 LEU 409 HB3 0.18 -0.06 0.01 -0.04 1.64 1.73 1st8A1 LEU 409 HG 0.17 0.06 -0.05 -0.04 1.64 1.78 1st8A1 LEU 409 HD13 0.16 0.01 -0.06 -0.04 0.93 0.99 1st8A1 LEU 409 HD23 0.12 -0.02 -0.12 -0.04 0.89 0.83 1st8A1 LEU 410 H 0.29 0.68 0.21 -0.55 8.37 9.00 1st8A1 LEU 410 HA 0.08 0.23 0.83 -0.75 4.35 4.74 1st8A1 LEU 410 HB2 0.27 -0.11 0.07 -0.04 1.64 1.84 1st8A1 LEU 410 HB3 0.02 0.03 -0.08 -0.04 1.64 1.57 1st8A1 LEU 410 HG -0.01 -0.05 -0.42 -0.04 1.64 1.12 1st8A1 LEU 410 HD13 -0.38 0.01 -0.22 -0.04 0.93 0.29 1st8A1 LEU 410 HD23 -0.67 0.03 -0.25 -0.04 0.89 -0.04 1st8A1 ALA 411 H 0.10 0.72 0.23 -0.55 8.40 8.90 1st8A1 ALA 411 HA 0.11 0.18 0.99 -0.75 4.34 4.87 1st8A1 ALA 411 HB3 0.08 0.00 -0.00 -0.04 1.41 1.44 1st8A1 MET 412 H 0.10 0.22 0.17 -0.55 8.47 8.41 1st8A1 MET 412 HA 0.21 0.01 0.32 -0.75 4.52 4.30 1st8A1 MET 412 HB2 0.09 0.02 -0.15 -0.04 2.15 2.07 1st8A1 MET 412 HB3 0.13 -0.00 0.16 -0.04 2.03 2.27 1st8A1 MET 412 HG2 0.04 -0.11 -0.07 -0.04 2.63 2.45 1st8A1 MET 412 HG3 0.01 0.22 -0.00 -0.04 2.56 2.75 1st8A1 MET 412 HE3 -0.03 0.03 0.04 -0.04 2.10 2.10 1st8A1 ALA 413 H 0.20 0.35 -0.14 -0.55 8.40 8.26 1st8A1 ALA 413 HA 0.12 0.33 0.85 -0.75 4.34 4.88 1st8A1 ALA 413 HB3 0.19 -0.01 -0.13 -0.04 1.41 1.42 1st8A1 SER 414 H -0.22 0.46 0.24 -0.55 8.46 8.39 1st8A1 SER 414 HA -1.06 0.22 0.56 -0.75 4.49 3.45 1st8A1 SER 414 HB2 -0.38 -0.02 0.10 -0.04 3.95 3.60 1st8A1 SER 414 HB3 -0.74 0.05 0.07 -0.04 3.93 3.27 1st8A1 LYS 415 H -0.35 0.20 0.11 -0.55 8.42 7.83 1st8A1 LYS 415 HA -0.64 0.12 0.30 -0.75 4.32 3.35 1st8A1 LYS 415 HB2 -0.42 0.07 0.11 -0.04 1.87 1.59 1st8A1 LYS 415 HB3 -0.19 -0.05 0.06 -0.04 1.79 1.57 1st8A1 LYS 415 HG2 -0.14 0.02 -0.12 -0.04 1.46 1.18 1st8A1 LYS 415 HG3 -0.37 0.02 0.02 -0.04 1.46 1.09 1st8A1 LYS 415 HD2 0.01 0.01 -0.00 -0.04 1.69 1.67 1st8A1 LYS 415 HD3 -0.04 -0.01 -0.03 -0.04 1.68 1.56 1st8A1 LYS 415 HE2 0.04 0.00 -0.02 -0.04 2.99 2.97 1st8A1 LYS 415 HE3 0.00 0.00 -0.03 -0.04 2.99 2.92 1st8A1 ASP 416 H -0.16 0.00 -0.22 -0.55 8.40 7.47 1st8A1 ASP 416 HA -0.11 0.22 0.54 -0.75 4.63 4.53 1st8A1 ASP 416 HB2 -0.07 0.08 0.08 -0.04 2.71 2.76 1st8A1 ASP 416 HB3 -0.07 0.02 0.02 -0.04 2.70 2.64 1st8A1 LEU 417 H -0.17 0.45 -0.65 -0.55 8.37 7.46 1st8A1 LEU 417 HA -0.17 0.11 0.16 -0.75 4.35 3.70 1st8A1 LEU 417 HB2 -0.20 0.21 -0.21 -0.04 1.64 1.40 1st8A1 LEU 417 HB3 -0.22 -0.03 0.04 -0.04 1.64 1.39 1st8A1 LEU 417 HG -0.47 0.07 -0.29 -0.04 1.64 0.91 1st8A1 LEU 417 HD13 -0.44 -0.01 -0.16 -0.04 0.93 0.29 1st8A1 LEU 417 HD23 -0.72 0.01 -0.14 -0.04 0.89 0.00 1st8A1 LYS 418 H -0.10 -0.10 -0.45 -0.55 8.42 7.22 1st8A1 LYS 418 HA -0.05 0.15 0.36 -0.75 4.32 4.03 1st8A1 LYS 418 HB2 -0.04 -0.08 -0.03 -0.04 1.87 1.68 1st8A1 LYS 418 HB3 -0.00 -0.05 -0.10 -0.04 1.79 1.59 1st8A1 LYS 418 HG2 -0.00 -0.04 -0.02 -0.04 1.46 1.35 1st8A1 LYS 418 HG3 -0.01 0.04 0.03 -0.04 1.46 1.48 1st8A1 LYS 418 HD2 -0.02 -0.00 -0.01 -0.04 1.69 1.62 1st8A1 LYS 418 HD3 -0.04 0.09 -0.04 -0.04 1.68 1.65 1st8A1 LYS 418 HE2 -0.03 0.05 -0.04 -0.04 2.99 2.92 1st8A1 LYS 418 HE3 -0.04 -0.07 -0.07 -0.04 2.99 2.77 1st8A1 GLU 419 H -0.04 -0.06 -0.19 -0.55 8.60 7.76 1st8A1 GLU 419 HA 0.04 0.45 0.73 -0.75 4.29 4.76 1st8A1 GLU 419 HB2 0.24 -0.20 0.05 -0.04 2.09 2.14 1st8A1 GLU 419 HB3 0.22 0.27 -0.06 -0.04 1.99 2.38 1st8A1 GLU 419 HG2 0.10 0.14 -0.18 -0.04 2.34 2.36 1st8A1 GLU 419 HG3 0.10 -0.04 -0.40 -0.04 2.34 1.96 1st8A1 GLN 420 H 0.03 0.72 0.06 -0.55 8.47 8.74 1st8A1 GLN 420 HA 0.07 0.20 0.41 -0.75 4.36 4.28 1st8A1 GLN 420 HB2 -0.06 -0.04 -0.16 -0.04 2.15 1.86 1st8A1 GLN 420 HB3 -0.08 0.03 -0.33 -0.04 2.02 1.61 1st8A1 GLN 420 HG2 -0.07 0.06 -0.29 -0.04 2.40 2.05 1st8A1 GLN 420 HG3 -0.07 -0.08 -0.41 -0.04 2.39 1.79 1st8A1 GLN 420 HE21 -0.30 0.02 -0.20 -0.04 6.97 6.45 1st8A1 GLN 420 HE22 -0.16 -0.10 -0.21 -0.04 7.69 7.18 1st8A1 SER 421 H 0.06 0.53 0.06 -0.55 8.46 8.56 1st8A1 SER 421 HA 0.02 0.17 0.82 -0.75 4.49 4.75 1st8A1 SER 421 HB2 0.05 0.00 0.02 -0.04 3.95 3.98 1st8A1 SER 421 HB3 0.02 -0.02 -0.12 -0.04 3.93 3.77 1st8A1 ALA 422 H 0.03 0.50 0.14 -0.55 8.40 8.53 1st8A1 ALA 422 HA 0.11 0.37 1.10 -0.75 4.34 5.17 1st8A1 ALA 422 HB3 0.12 -0.03 -0.04 -0.04 1.41 1.43 1st8A1 ILE 423 H 0.18 0.59 0.27 -0.55 8.25 8.74 1st8A1 ILE 423 HA -0.18 0.38 1.06 -0.75 4.18 4.69 1st8A1 ILE 423 HB 0.04 -0.08 0.14 -0.04 1.89 1.95 1st8A1 ILE 423 HG12 -0.02 -0.01 -0.13 -0.04 1.49 1.29 1st8A1 ILE 423 HG13 -0.06 0.03 -0.13 -0.04 1.21 1.01 1st8A1 ILE 423 HG23 -0.16 0.00 -0.12 -0.04 0.93 0.61 1st8A1 ILE 423 HD13 0.04 -0.06 -0.33 -0.04 0.88 0.49 1st8A1 PHE 424 H -0.65 0.59 0.31 -0.55 8.34 8.03 1st8A1 PHE 424 HA -0.41 0.15 0.86 -0.75 4.62 4.47 1st8A1 PHE 424 HB2 -0.37 -0.06 -0.16 -0.04 3.15 2.53 1st8A1 PHE 424 HB3 0.03 -0.02 -0.59 -0.04 3.06 2.44 1st8A1 PHE 424 HD2 -0.04 0.02 -0.50 -0.04 7.28 6.72 1st8A1 PHE 424 HE2 -0.03 -0.06 -0.18 -0.04 7.38 7.06 1st8A1 PHE 424 HZ -0.02 0.25 -0.10 -0.04 7.32 7.40 1st8A1 PHE 425 H -0.41 0.47 0.38 -0.55 8.34 8.23 1st8A1 PHE 425 HA -0.18 0.45 1.19 -0.75 4.62 5.33 1st8A1 PHE 425 HB2 -1.10 -0.04 0.06 -0.04 3.15 2.02 1st8A1 PHE 425 HB3 -0.28 0.02 0.10 -0.04 3.06 2.85 1st8A1 PHE 425 HD2 -0.13 0.09 -0.08 -0.04 7.28 7.13 1st8A1 PHE 425 HE2 0.18 -0.02 -0.15 -0.04 7.38 7.35 1st8A1 PHE 425 HZ 0.14 0.03 -0.13 -0.04 7.32 7.32 1st8A1 ARG 426 H 0.01 0.50 0.44 -0.55 8.46 8.86 1st8A1 ARG 426 HA -0.24 0.24 0.87 -0.75 4.34 4.46 1st8A1 ARG 426 HB2 -0.14 -0.10 -0.00 -0.04 1.90 1.62 1st8A1 ARG 426 HB3 -0.42 0.06 0.06 -0.04 1.80 1.47 1st8A1 ARG 426 HG2 0.02 0.03 -0.23 -0.04 1.67 1.46 1st8A1 ARG 426 HG3 0.22 -0.05 -0.35 -0.04 1.67 1.45 1st8A1 ARG 426 HD2 0.33 0.11 -0.17 -0.04 3.22 3.45 1st8A1 ARG 426 HD3 0.30 -0.07 -0.15 -0.04 3.22 3.26 1st8A1 VAL 427 H -0.26 0.61 0.35 -0.55 8.24 8.38 1st8A1 VAL 427 HA -0.04 0.25 1.24 -0.75 4.13 4.83 1st8A1 VAL 427 HB -0.03 -0.07 0.18 -0.04 2.12 2.17 1st8A1 VAL 427 HG13 0.02 0.02 -0.00 -0.04 0.97 0.96 1st8A1 VAL 427 HG23 0.06 -0.02 -0.12 -0.04 0.95 0.83 1st8A1 PHE 428 H 0.19 0.54 0.37 -0.55 8.34 8.90 1st8A1 PHE 428 HA 0.11 0.25 0.94 -0.75 4.62 5.17 1st8A1 PHE 428 HB2 0.09 -0.08 -0.00 -0.04 3.15 3.11 1st8A1 PHE 428 HB3 0.06 0.07 0.12 -0.04 3.06 3.28 1st8A1 PHE 428 HD2 0.14 0.03 -0.15 -0.04 7.28 7.25 1st8A1 PHE 428 HE2 0.10 -0.01 -0.14 -0.04 7.38 7.28 1st8A1 PHE 428 HZ 0.08 0.05 -0.15 -0.04 7.32 7.26 1st8A1 GLN 429 H 0.23 0.55 0.30 -0.55 8.47 9.00 1st8A1 GLN 429 HA 0.01 0.29 0.79 -0.75 4.36 4.69 1st8A1 GLN 429 HB2 -0.29 -0.10 -0.21 -0.04 2.15 1.51 1st8A1 GLN 429 HB3 0.01 -0.01 -0.28 -0.04 2.02 1.71 1st8A1 GLN 429 HG2 0.10 0.16 -0.29 -0.04 2.40 2.33 1st8A1 GLN 429 HG3 0.00 -0.03 -0.25 -0.04 2.39 2.08 1st8A1 GLN 429 HE21 0.08 0.09 -0.01 -0.04 6.97 7.09 1st8A1 GLN 429 HE22 0.11 0.50 -0.12 -0.04 7.69 8.13 1st8A1 ASN 430 H -0.08 0.45 0.19 -0.55 8.53 8.54 1st8A1 ASN 430 HA -0.03 0.11 0.51 -0.75 4.76 4.60 1st8A1 ASN 430 HB2 -0.04 -0.10 0.21 -0.04 2.88 2.91 1st8A1 ASN 430 HB3 -0.05 0.05 0.11 -0.04 2.79 2.86 1st8A1 ASN 430 HD21 -0.05 0.06 0.01 -0.04 7.03 7.00 1st8A1 ASN 430 HD22 -0.05 0.04 0.04 -0.04 7.74 7.73 1st8A1 GLN 431 H -0.03 0.12 0.14 -0.55 8.47 8.16 1st8A1 GLN 431 HA -0.02 0.18 0.40 -0.75 4.36 4.16 1st8A1 GLN 431 HB2 -0.02 -0.03 0.15 -0.04 2.15 2.21 1st8A1 GLN 431 HB3 -0.02 0.01 0.05 -0.04 2.02 2.01 1st8A1 GLN 431 HG2 -0.01 0.01 0.03 -0.04 2.40 2.38 1st8A1 GLN 431 HG3 -0.02 0.03 0.03 -0.04 2.39 2.40 1st8A1 GLN 431 HE21 -0.00 0.03 0.02 -0.04 6.97 6.98 1st8A1 GLN 431 HE22 -0.01 0.01 0.06 -0.04 7.69 7.71 1st8A1 LEU 432 H -0.05 -0.02 -0.19 -0.55 8.37 7.57 1st8A1 LEU 432 HA -0.04 0.21 0.55 -0.75 4.35 4.31 1st8A1 LEU 432 HB2 -0.05 -0.08 0.02 -0.04 1.64 1.49 1st8A1 LEU 432 HB3 -0.04 0.07 0.13 -0.04 1.64 1.76 1st8A1 LEU 432 HG -0.03 0.04 0.02 -0.04 1.64 1.64 1st8A1 LEU 432 HD13 -0.02 0.03 -0.06 -0.04 0.93 0.83 1st8A1 LEU 432 HD23 -0.03 -0.04 0.02 -0.04 0.89 0.79 1st8A1 GLY 433 H -0.10 0.36 -0.61 -0.55 8.43 7.54 1st8A1 GLY 433 HA2 -0.22 0.11 0.19 -0.51 4.01 3.58 1st8A1 GLY 433 HA3 -0.15 0.14 0.53 -0.51 4.01 4.02 1st8A1 ARG 434 H -0.15 -0.09 -0.21 -0.55 8.46 7.46 1st8A1 ARG 434 HA -0.17 0.14 0.66 -0.75 4.34 4.22 1st8A1 ARG 434 HB2 -0.08 -0.17 0.08 -0.04 1.90 1.69 1st8A1 ARG 434 HB3 -0.05 0.12 -0.03 -0.04 1.80 1.80 1st8A1 ARG 434 HG2 -0.06 0.05 -0.15 -0.04 1.67 1.46 1st8A1 ARG 434 HG3 -0.04 -0.02 -0.03 -0.04 1.67 1.54 1st8A1 ARG 434 HD2 -0.01 0.01 -0.00 -0.04 3.22 3.18 1st8A1 ARG 434 HD3 -0.01 0.02 0.06 -0.04 3.22 3.25 1st8A1 TYR 435 H 0.01 0.11 0.22 -0.55 8.29 8.08 1st8A1 TYR 435 HA 0.05 0.31 0.99 -0.75 4.56 5.15 1st8A1 TYR 435 HB2 0.03 -0.11 0.16 -0.04 3.06 3.09 1st8A1 TYR 435 HB3 0.04 0.08 0.11 -0.04 2.98 3.17 1st8A1 TYR 435 HD2 0.03 0.05 -0.04 -0.04 7.15 7.14 1st8A1 TYR 435 HE2 0.02 0.08 -0.11 -0.04 6.85 6.80 1st8A1 SER 436 H 0.23 0.66 0.39 -0.55 8.46 9.19 1st8A1 SER 436 HA 0.10 0.20 0.88 -0.75 4.49 4.91 1st8A1 SER 436 HB2 -0.07 0.03 0.07 -0.04 3.95 3.93 1st8A1 SER 436 HB3 -0.02 -0.04 -0.13 -0.04 3.93 3.70 1st8A1 VAL 437 H 0.19 0.28 0.28 -0.55 8.24 8.44 1st8A1 VAL 437 HA 0.16 0.28 1.23 -0.75 4.13 5.05 1st8A1 VAL 437 HB 0.11 0.05 0.24 -0.04 2.12 2.48 1st8A1 VAL 437 HG13 0.05 -0.00 -0.10 -0.04 0.97 0.88 1st8A1 VAL 437 HG23 0.05 0.00 -0.11 -0.04 0.95 0.85 1st8A1 LEU 438 H 0.18 0.64 0.38 -0.55 8.37 9.02 1st8A1 LEU 438 HA 0.02 0.17 1.00 -0.75 4.35 4.79 1st8A1 LEU 438 HB2 0.31 -0.03 -0.08 -0.04 1.64 1.80 1st8A1 LEU 438 HB3 0.20 -0.02 0.10 -0.04 1.64 1.89 1st8A1 LEU 438 HG -0.12 0.05 -0.45 -0.04 1.64 1.07 1st8A1 LEU 438 HD13 -0.58 0.02 -0.15 -0.04 0.93 0.18 1st8A1 LEU 438 HD23 0.13 -0.00 -0.20 -0.04 0.89 0.78 1st8A1 MET 439 H -0.11 0.78 0.39 -0.55 8.47 8.98 1st8A1 MET 439 HA -0.25 0.25 1.04 -0.75 4.52 4.81 1st8A1 MET 439 HB2 0.20 -0.08 -0.04 -0.04 2.15 2.19 1st8A1 MET 439 HB3 -0.08 0.02 0.07 -0.04 2.03 2.00 1st8A1 MET 439 HG2 -0.29 0.04 -0.29 -0.04 2.63 2.05 1st8A1 MET 439 HG3 -0.57 0.01 -0.06 -0.04 2.56 1.90 1st8A1 MET 439 HE3 -0.10 -0.02 -0.28 -0.04 2.10 1.66 1st8A1 CYS 440 H -0.65 0.82 0.39 -0.55 8.50 8.52 1st8A1 CYS 440 HA -0.35 0.27 1.25 -0.75 4.58 5.00 1st8A1 CYS 440 HB2 -1.82 -0.05 -0.02 -0.04 2.97 1.04 1st8A1 CYS 440 HB3 -0.65 -0.00 -0.11 -0.04 2.97 2.17 1st8A1 SER 441 H -0.22 0.85 0.23 -0.55 8.46 8.77 1st8A1 SER 441 HA -0.17 0.18 0.82 -0.75 4.49 4.57 1st8A1 SER 441 HB2 0.03 -0.05 0.16 -0.04 3.95 4.05 1st8A1 SER 441 HB3 -0.00 0.01 -0.04 -0.04 3.93 3.86 1st8A1 ASP 442 H -0.14 0.77 0.13 -0.55 8.40 8.62 1st8A1 ASP 442 HA -0.07 0.06 0.72 -0.75 4.63 4.58 1st8A1 ASP 442 HB2 0.16 0.11 0.08 -0.04 2.71 3.02 1st8A1 ASP 442 HB3 0.20 0.08 0.24 -0.04 2.70 3.18 1st8A1 LEU 443 H -0.10 0.26 0.18 -0.55 8.37 8.16 1st8A1 LEU 443 HA -0.02 0.14 0.84 -0.75 4.35 4.56 1st8A1 LEU 443 HB2 -0.11 0.22 -0.11 -0.04 1.64 1.59 1st8A1 LEU 443 HB3 -0.03 -0.02 0.08 -0.04 1.64 1.63 1st8A1 LEU 443 HG 0.00 -0.01 -0.09 -0.04 1.64 1.51 1st8A1 LEU 443 HD13 -0.01 0.02 -0.47 -0.04 0.93 0.43 1st8A1 LEU 443 HD23 0.05 0.02 0.01 -0.04 0.89 0.93 1st8A1 SER 444 H -0.04 -0.00 -0.04 -0.55 8.46 7.84 1st8A1 SER 444 HA -0.03 0.17 0.40 -0.75 4.49 4.27 1st8A1 SER 444 HB2 -0.02 0.05 0.08 -0.04 3.95 4.02 1st8A1 SER 444 HB3 -0.03 0.02 0.15 -0.04 3.93 4.03 1st8A1 ARG 445 H -0.01 0.07 -0.39 -0.55 8.46 7.58 1st8A1 ARG 445 HA -0.00 0.29 0.98 -0.75 4.34 4.85 1st8A1 ARG 445 HB2 -0.03 -0.02 -0.02 -0.04 1.90 1.80 1st8A1 ARG 445 HB3 -0.02 0.05 0.14 -0.04 1.80 1.92 1st8A1 ARG 445 HG2 -0.02 0.09 -0.06 -0.04 1.67 1.64 1st8A1 ARG 445 HG3 -0.02 -0.13 -0.26 -0.04 1.67 1.22 1st8A1 ARG 445 HD2 -0.05 0.09 -0.07 -0.04 3.22 3.15 1st8A1 ARG 445 HD3 -0.04 0.01 -0.05 -0.04 3.22 3.09 1st8A1 SER 446 H 0.01 0.58 -0.16 -0.55 8.46 8.34 1st8A1 SER 446 HA 0.05 0.11 0.25 -0.75 4.49 4.14 1st8A1 SER 446 HB2 0.03 -0.08 0.00 -0.04 3.95 3.86 1st8A1 SER 446 HB3 0.01 -0.05 0.13 -0.04 3.93 3.98 1st8A1 THR 447 H 0.03 0.31 -0.30 -0.55 8.28 7.77 1st8A1 THR 447 HA 0.09 -0.02 0.63 -0.75 4.39 4.34 1st8A1 THR 447 HB 0.08 0.01 -0.59 -0.04 4.32 3.78 1st8A1 THR 447 HG23 0.03 0.05 -0.19 -0.04 1.22 1.07 1st8A1 VAL 448 H 0.07 -0.01 0.18 -0.55 8.24 7.93 1st8A1 VAL 448 HA 0.02 0.26 0.79 -0.75 4.13 4.46 1st8A1 VAL 448 HB 0.03 0.02 0.14 -0.04 2.12 2.27 1st8A1 VAL 448 HG13 0.04 0.01 -0.04 -0.04 0.97 0.93 1st8A1 VAL 448 HG23 0.06 -0.04 -0.05 -0.04 0.95 0.88 1st8A1 ARG 449 H 0.04 -0.06 -0.10 -0.55 8.46 7.79 1st8A1 ARG 449 HA 0.01 0.05 0.50 -0.75 4.34 4.15 1st8A1 ARG 449 HB2 0.01 0.03 0.01 -0.04 1.90 1.90 1st8A1 ARG 449 HB3 -0.02 0.12 -0.00 -0.04 1.80 1.86 1st8A1 ARG 449 HG2 0.04 -0.05 0.02 -0.04 1.67 1.64 1st8A1 ARG 449 HG3 0.06 -0.02 0.03 -0.04 1.67 1.71 1st8A1 ARG 449 HD2 -0.01 0.01 0.01 -0.04 3.22 3.20 1st8A1 ARG 449 HD3 0.05 -0.01 0.00 -0.04 3.22 3.22 1st8A1 SER 450 H -0.01 0.08 0.16 -0.55 8.46 8.15 1st8A1 SER 450 HA -0.02 0.18 0.68 -0.75 4.49 4.58 1st8A1 SER 450 HB2 -0.02 -0.02 0.05 -0.04 3.95 3.93 1st8A1 SER 450 HB3 -0.02 -0.04 0.10 -0.04 3.93 3.94 1st8A1 ASN 451 H -0.03 0.15 0.14 -0.55 8.53 8.25 1st8A1 ASN 451 HA -0.04 0.03 0.29 -0.75 4.76 4.29 1st8A1 ASN 451 HB2 -0.06 0.19 0.07 -0.04 2.88 3.03 1st8A1 ASN 451 HB3 -0.06 -0.08 0.20 -0.04 2.79 2.81 1st8A1 ASN 451 HD21 -0.03 0.02 -0.07 -0.04 7.03 6.91 1st8A1 ASN 451 HD22 -0.04 0.06 -0.16 -0.04 7.74 7.56 1st8A1 ILE 452 H -0.04 0.19 -0.21 -0.55 8.25 7.64 1st8A1 ILE 452 HA -0.11 0.21 0.91 -0.75 4.18 4.43 1st8A1 ILE 452 HB -0.02 0.03 -0.12 -0.04 1.89 1.75 1st8A1 ILE 452 HG12 -0.07 0.08 -0.62 -0.04 1.49 0.84 1st8A1 ILE 452 HG13 -0.05 -0.02 -0.20 -0.04 1.21 0.91 1st8A1 ILE 452 HG23 0.04 0.00 -0.26 -0.04 0.93 0.67 1st8A1 ILE 452 HD13 -0.31 0.01 -0.05 -0.04 0.88 0.49 1st8A1 ASP 453 H -0.03 0.77 0.21 -0.55 8.40 8.81 1st8A1 ASP 453 HA -0.02 -0.01 0.60 -0.75 4.63 4.45 1st8A1 ASP 453 HB2 -0.01 -0.01 0.12 -0.04 2.71 2.77 1st8A1 ASP 453 HB3 0.01 0.07 0.30 -0.04 2.70 3.05 1st8A1 THR 454 H -0.02 0.20 0.16 -0.55 8.28 8.07 1st8A1 THR 454 HA -0.02 0.25 0.75 -0.75 4.39 4.63 1st8A1 THR 454 HB -0.03 0.10 0.03 -0.04 4.32 4.38 1st8A1 THR 454 HG23 0.01 0.03 -0.14 -0.04 1.22 1.08 1st8A1 THR 455 H -0.07 0.04 -0.37 -0.55 8.28 7.34 1st8A1 THR 455 HA -0.14 -0.01 0.41 -0.75 4.39 3.89 1st8A1 THR 455 HB -0.19 0.04 -0.01 -0.04 4.32 4.12 1st8A1 THR 455 HG23 -0.19 0.07 -0.00 -0.04 1.22 1.06 1st8A1 SER 456 H -0.25 0.06 0.21 -0.55 8.46 7.94 1st8A1 SER 456 HA -0.42 0.20 0.88 -0.75 4.49 4.39 1st8A1 SER 456 HB2 -0.16 -0.01 0.00 -0.04 3.95 3.75 1st8A1 SER 456 HB3 -0.18 0.10 0.01 -0.04 3.93 3.83 1st8A1 TYR 457 H -0.20 0.49 0.32 -0.55 8.29 8.35 1st8A1 TYR 457 HA -0.08 0.16 0.97 -0.75 4.56 4.86 1st8A1 TYR 457 HB2 -0.11 -0.12 -0.02 -0.04 3.06 2.77 1st8A1 TYR 457 HB3 -0.08 0.25 0.05 -0.04 2.98 3.15 1st8A1 TYR 457 HD2 -0.07 -0.01 0.01 -0.04 7.15 7.05 1st8A1 TYR 457 HE2 -0.03 -0.03 -0.03 -0.04 6.85 6.72 1st8A1 GLY 458 H -0.01 0.31 0.22 -0.55 8.43 8.40 1st8A1 GLY 458 HA2 -0.19 0.27 0.75 -0.51 4.01 4.33 1st8A1 GLY 458 HA3 -0.20 0.03 0.20 -0.51 4.01 3.54 1st8A1 ALA 459 H -0.30 0.63 0.33 -0.55 8.40 8.52 1st8A1 ALA 459 HA -0.48 0.03 0.56 -0.75 4.34 3.69 1st8A1 ALA 459 HB3 -0.79 0.05 -0.03 -0.04 1.41 0.60 1st8A1 PHE 460 H -0.17 0.18 0.21 -0.55 8.34 8.01 1st8A1 PHE 460 HA 0.00 0.19 0.94 -0.75 4.62 5.00 1st8A1 PHE 460 HB2 -0.04 0.02 0.15 -0.04 3.15 3.25 1st8A1 PHE 460 HB3 0.01 0.02 0.05 -0.04 3.06 3.10 1st8A1 PHE 460 HD2 0.03 0.09 -0.08 -0.04 7.28 7.27 1st8A1 PHE 460 HE2 0.05 0.11 -0.13 -0.04 7.38 7.37 1st8A1 PHE 460 HZ -0.04 -0.06 -0.17 -0.04 7.32 7.01 1st8A1 VAL 461 H 0.20 0.72 0.37 -0.55 8.24 8.98 1st8A1 VAL 461 HA 0.08 0.18 0.79 -0.75 4.13 4.43 1st8A1 VAL 461 HB 0.10 -0.06 0.06 -0.04 2.12 2.18 1st8A1 VAL 461 HG13 0.09 -0.01 -0.22 -0.04 0.97 0.79 1st8A1 VAL 461 HG23 0.18 0.02 -0.16 -0.04 0.95 0.95 1st8A1 ASP 462 H 0.08 0.23 0.05 -0.55 8.40 8.21 1st8A1 ASP 462 HA 0.07 0.14 0.66 -0.75 4.63 4.74 1st8A1 ASP 462 HB2 0.06 0.05 0.07 -0.04 2.71 2.85 1st8A1 ASP 462 HB3 0.06 0.01 0.21 -0.04 2.70 2.94 1st8A1 ILE 463 H 0.06 0.51 0.19 -0.55 8.25 8.46 1st8A1 ILE 463 HA 0.04 0.16 0.76 -0.75 4.18 4.38 1st8A1 ILE 463 HB 0.02 -0.00 -0.04 -0.04 1.89 1.82 1st8A1 ILE 463 HG12 0.03 0.01 -0.17 -0.04 1.49 1.33 1st8A1 ILE 463 HG13 0.02 -0.01 -0.33 -0.04 1.21 0.85 1st8A1 ILE 463 HG23 0.04 -0.02 -0.25 -0.04 0.93 0.66 1st8A1 ILE 463 HD13 -0.05 0.01 -0.14 -0.04 0.88 0.67 1st8A1 ASP 464 H 0.03 0.19 0.09 -0.55 8.40 8.16 1st8A1 ASP 464 HA 0.06 0.25 0.85 -0.75 4.63 5.04 1st8A1 ASP 464 HB2 0.04 0.08 0.06 -0.04 2.71 2.85 1st8A1 ASP 464 HB3 0.03 -0.03 0.22 -0.04 2.70 2.88 1st8A1 PRO 465 HA -0.04 0.26 0.36 -0.51 4.44 4.51 1st8A1 PRO 465 HB2 -0.26 -0.00 -0.06 -0.04 2.28 1.93 1st8A1 PRO 465 HB3 -0.10 0.03 0.05 -0.04 2.02 1.96 1st8A1 PRO 465 HG2 0.03 0.05 -0.03 -0.04 2.03 2.03 1st8A1 PRO 465 HG3 0.01 0.06 -0.06 -0.04 2.03 2.00 1st8A1 PRO 465 HD2 0.09 0.03 0.18 -0.04 3.68 3.94 1st8A1 PRO 465 HD3 0.07 0.46 0.27 -0.04 3.65 4.40 1st8A1 ARG 466 H -0.01 0.03 -0.42 -0.55 8.46 7.51 1st8A1 ARG 466 HA -0.08 0.08 0.44 -0.75 4.34 4.02 1st8A1 ARG 466 HB2 0.04 -0.03 0.04 -0.04 1.90 1.91 1st8A1 ARG 466 HB3 0.02 0.03 0.00 -0.04 1.80 1.81 1st8A1 ARG 466 HG2 0.03 -0.01 0.00 -0.04 1.67 1.65 1st8A1 ARG 466 HG3 0.09 -0.05 0.02 -0.04 1.67 1.69 1st8A1 ARG 466 HD2 0.12 0.01 0.01 -0.04 3.22 3.32 1st8A1 ARG 466 HD3 0.32 0.06 0.03 -0.04 3.22 3.58 1st8A1 SER 467 H 0.00 0.18 -0.09 -0.55 8.46 8.01 1st8A1 SER 467 HA -0.01 0.24 0.99 -0.75 4.49 4.96 1st8A1 SER 467 HB2 0.00 0.00 0.10 -0.04 3.95 4.02 1st8A1 SER 467 HB3 0.01 -0.03 -0.02 -0.04 3.93 3.85 1st8A1 GLU 468 H -0.01 0.41 0.04 -0.55 8.60 8.50 1st8A1 GLU 468 HA -0.01 0.15 0.97 -0.75 4.29 4.66 1st8A1 GLU 468 HB2 -0.00 0.11 -0.01 -0.04 2.09 2.15 1st8A1 GLU 468 HB3 0.00 0.02 -0.00 -0.04 1.99 1.97 1st8A1 GLU 468 HG2 0.01 -0.02 0.06 -0.04 2.34 2.35 1st8A1 GLU 468 HG3 0.00 -0.02 -0.07 -0.04 2.34 2.21 1st8A1 GLU 469 H -0.01 0.09 0.10 -0.55 8.60 8.23 1st8A1 GLU 469 HA -0.01 0.10 0.55 -0.75 4.29 4.18 1st8A1 GLU 469 HB2 0.00 -0.07 -0.02 -0.04 2.09 1.96 1st8A1 GLU 469 HB3 0.01 0.14 -0.05 -0.04 1.99 2.06 1st8A1 GLU 469 HG2 -0.02 -0.00 0.03 -0.04 2.34 2.31 1st8A1 GLU 469 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.31 1st8A1 ILE 470 H 0.04 0.38 0.29 -0.55 8.25 8.41 1st8A1 ILE 470 HA -0.10 0.10 0.74 -0.75 4.18 4.16 1st8A1 ILE 470 HB 0.02 -0.04 0.20 -0.04 1.89 2.03 1st8A1 ILE 470 HG12 -0.12 0.04 -0.07 -0.04 1.49 1.29 1st8A1 ILE 470 HG13 -0.03 0.02 0.05 -0.04 1.21 1.21 1st8A1 ILE 470 HG23 -1.09 0.00 -0.11 -0.04 0.93 -0.31 1st8A1 ILE 470 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.81 1st8A1 SER 471 H 0.01 0.14 0.25 -0.55 8.46 8.31 1st8A1 SER 471 HA 0.14 0.35 1.26 -0.75 4.49 5.48 1st8A1 SER 471 HB2 0.14 0.08 0.07 -0.04 3.95 4.20 1st8A1 SER 471 HB3 0.07 0.00 -0.02 -0.04 3.93 3.94 1st8A1 LEU 472 H 0.23 0.70 0.43 -0.55 8.37 9.19 1st8A1 LEU 472 HA 0.37 0.24 1.02 -0.75 4.35 5.23 1st8A1 LEU 472 HB2 0.75 -0.00 -0.20 -0.04 1.64 2.15 1st8A1 LEU 472 HB3 0.44 -0.02 0.06 -0.04 1.64 2.08 1st8A1 LEU 472 HG 0.20 0.02 -0.40 -0.04 1.64 1.42 1st8A1 LEU 472 HD13 0.12 0.01 -0.17 -0.04 0.93 0.86 1st8A1 LEU 472 HD23 0.11 -0.01 -0.13 -0.04 0.89 0.81 1st8A1 ARG 473 H 0.31 0.61 0.38 -0.55 8.46 9.22 1st8A1 ARG 473 HA 0.17 0.34 1.25 -0.75 4.34 5.35 1st8A1 ARG 473 HB2 0.25 -0.07 0.02 -0.04 1.90 2.06 1st8A1 ARG 473 HB3 0.06 -0.04 0.16 -0.04 1.80 1.94 1st8A1 ARG 473 HG2 -0.08 0.02 -0.27 -0.04 1.67 1.30 1st8A1 ARG 473 HG3 0.02 0.04 -0.10 -0.04 1.67 1.59 1st8A1 ARG 473 HD2 -0.34 -0.03 -0.08 -0.04 3.22 2.72 1st8A1 ARG 473 HD3 -1.35 -0.01 -0.08 -0.04 3.22 1.73 1st8A1 ASN 474 H 0.12 0.86 0.42 -0.55 8.53 9.38 1st8A1 ASN 474 HA 0.13 0.35 1.18 -0.75 4.76 5.67 1st8A1 ASN 474 HB2 0.10 -0.02 0.08 -0.04 2.88 3.01 1st8A1 ASN 474 HB3 0.09 0.00 -0.16 -0.04 2.79 2.68 1st8A1 ASN 474 HD21 0.10 -0.02 -0.19 -0.04 7.03 6.88 1st8A1 ASN 474 HD22 0.13 0.04 -0.22 -0.04 7.74 7.65 1st8A1 LEU 475 H 0.14 0.68 0.31 -0.55 8.37 8.96 1st8A1 LEU 475 HA 0.12 0.20 0.92 -0.75 4.35 4.84 1st8A1 LEU 475 HB2 0.23 0.03 0.25 -0.04 1.64 2.11 1st8A1 LEU 475 HB3 0.28 -0.01 0.08 -0.04 1.64 1.95 1st8A1 LEU 475 HG 0.05 0.06 -0.01 -0.04 1.64 1.70 1st8A1 LEU 475 HD13 -0.15 0.01 -0.09 -0.04 0.93 0.66 1st8A1 LEU 475 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 1st8A1 ILE 476 H 0.16 0.80 0.29 -0.55 8.25 8.94 1st8A1 ILE 476 HA 0.06 0.16 0.95 -0.75 4.18 4.59 1st8A1 ILE 476 HB 0.08 -0.12 0.09 -0.04 1.89 1.89 1st8A1 ILE 476 HG12 0.06 -0.00 -0.14 -0.04 1.49 1.37 1st8A1 ILE 476 HG13 0.08 -0.01 -0.27 -0.04 1.21 0.97 1st8A1 ILE 476 HG23 0.02 0.06 -0.10 -0.04 0.93 0.87 1st8A1 ILE 476 HD13 0.06 -0.02 -0.05 -0.04 0.88 0.83 1st8A1 ASP 477 H -0.02 0.65 0.17 -0.55 8.40 8.66 1st8A1 ASP 477 HA 0.06 0.26 0.98 -0.75 4.63 5.17 1st8A1 ASP 477 HB2 -0.30 0.01 -0.29 -0.04 2.71 2.09 1st8A1 ASP 477 HB3 -0.29 0.01 0.17 -0.04 2.70 2.56 1st8A1 HIS 478 H -0.20 0.56 0.24 -0.55 8.41 8.47 1st8A1 HIS 478 HA -0.00 -0.05 0.49 -0.75 4.63 4.31 1st8A1 HIS 478 HB2 -0.03 0.02 -0.10 -0.04 3.26 3.11 1st8A1 HIS 478 HB3 0.03 0.19 0.13 -0.04 3.20 3.51 1st8A1 HIS 478 HD2 -0.03 -0.29 -0.14 -0.04 6.97 6.46 1st8A1 HIS 478 HE1 0.00 -0.07 -0.04 -0.04 7.75 7.60 1st8A1 SER 479 H 0.11 0.33 0.30 -0.55 8.46 8.65 1st8A1 SER 479 HA -0.11 0.29 0.97 -0.75 4.49 4.88 1st8A1 SER 479 HB2 -0.57 -0.10 0.24 -0.04 3.95 3.49 1st8A1 SER 479 HB3 0.16 -0.07 0.19 -0.04 3.93 4.17 1st8A1 ILE 480 H -0.10 0.35 -0.30 -0.55 8.25 7.66 1st8A1 ILE 480 HA -0.14 0.35 1.05 -0.75 4.18 4.68 1st8A1 ILE 480 HB -0.22 0.03 -0.09 -0.04 1.89 1.57 1st8A1 ILE 480 HG12 -0.14 -0.09 -0.20 -0.04 1.49 1.02 1st8A1 ILE 480 HG13 -0.12 0.12 0.03 -0.04 1.21 1.20 1st8A1 ILE 480 HG23 -0.66 0.04 -0.02 -0.04 0.93 0.25 1st8A1 ILE 480 HD13 -0.18 -0.02 -0.11 -0.04 0.88 0.53 1st8A1 ILE 481 H -0.08 0.66 0.29 -0.55 8.25 8.58 1st8A1 ILE 481 HA 0.00 0.36 0.96 -0.75 4.18 4.74 1st8A1 ILE 481 HB -0.02 -0.06 0.04 -0.04 1.89 1.80 1st8A1 ILE 481 HG12 0.01 -0.00 -0.05 -0.04 1.49 1.41 1st8A1 ILE 481 HG13 -0.03 0.02 -0.58 -0.04 1.21 0.58 1st8A1 ILE 481 HG23 0.01 -0.02 -0.26 -0.04 0.93 0.62 1st8A1 ILE 481 HD13 0.02 -0.02 -0.21 -0.04 0.88 0.63 1st8A1 GLU 482 H 0.06 0.57 0.29 -0.55 8.60 8.98 1st8A1 GLU 482 HA -0.13 0.16 1.04 -0.75 4.29 4.61 1st8A1 GLU 482 HB2 0.21 -0.04 0.18 -0.04 2.09 2.41 1st8A1 GLU 482 HB3 -0.15 0.03 -0.03 -0.04 1.99 1.80 1st8A1 GLU 482 HG2 0.05 0.03 -0.07 -0.04 2.34 2.30 1st8A1 GLU 482 HG3 0.14 0.01 -0.16 -0.04 2.34 2.29 1st8A1 SER 483 H -0.25 0.64 0.27 -0.55 8.46 8.56 1st8A1 SER 483 HA 0.00 0.31 1.09 -0.75 4.49 5.14 1st8A1 SER 483 HB2 -0.13 -0.04 0.11 -0.04 3.95 3.85 1st8A1 SER 483 HB3 -0.04 -0.02 -0.05 -0.04 3.93 3.78 1st8A1 PHE 484 H 0.25 0.76 0.36 -0.55 8.34 9.16 1st8A1 PHE 484 HA 0.09 0.24 0.95 -0.75 4.62 5.14 1st8A1 PHE 484 HB2 0.06 -0.08 0.19 -0.04 3.15 3.29 1st8A1 PHE 484 HB3 0.31 -0.02 -0.03 -0.04 3.06 3.28 1st8A1 PHE 484 HD2 -0.02 0.12 -0.14 -0.04 7.28 7.20 1st8A1 PHE 484 HE2 -0.07 0.01 -0.22 -0.04 7.38 7.06 1st8A1 PHE 484 HZ -0.04 0.04 -0.16 -0.04 7.32 7.12 1st8A1 GLY 485 H 0.19 0.92 0.30 -0.55 8.43 9.29 1st8A1 GLY 485 HA2 0.38 0.24 1.00 -0.51 4.01 5.13 1st8A1 GLY 485 HA3 0.32 0.05 0.36 -0.51 4.01 4.23 1st8A1 ALA 486 H 0.21 0.77 0.36 -0.55 8.40 9.19 1st8A1 ALA 486 HA 0.09 -0.01 0.42 -0.75 4.34 4.09 1st8A1 ALA 486 HB3 0.07 0.03 0.00 -0.04 1.41 1.47 1st8A1 GLY 487 H 0.22 0.12 -0.21 -0.55 8.43 8.01 1st8A1 GLY 487 HA2 -0.24 0.03 0.20 -0.51 4.01 3.49 1st8A1 GLY 487 HA3 -0.14 0.07 0.34 -0.51 4.01 3.77 1st8A1 GLY 488 H 0.36 0.16 -0.51 -0.55 8.43 7.89 1st8A1 GLY 488 HA2 0.50 -0.04 0.25 -0.51 4.01 4.21 1st8A1 GLY 488 HA3 0.25 0.41 0.90 -0.51 4.01 5.06 1st8A1 LYS 489 H 0.13 0.31 -0.14 -0.55 8.42 8.17 1st8A1 LYS 489 HA 0.06 0.14 0.53 -0.75 4.32 4.29 1st8A1 LYS 489 HB2 0.09 0.05 0.12 -0.04 1.87 2.10 1st8A1 LYS 489 HB3 0.08 -0.11 -0.01 -0.04 1.79 1.71 1st8A1 LYS 489 HG2 0.06 -0.03 0.04 -0.04 1.46 1.49 1st8A1 LYS 489 HG3 0.05 0.07 0.02 -0.04 1.46 1.56 1st8A1 LYS 489 HD2 0.06 -0.02 -0.00 -0.04 1.69 1.68 1st8A1 LYS 489 HD3 0.06 -0.05 0.01 -0.04 1.68 1.66 1st8A1 LYS 489 HE2 0.06 -0.09 0.04 -0.04 2.99 2.95 1st8A1 LYS 489 HE3 0.05 -0.02 0.03 -0.04 2.99 3.00 1st8A1 THR 490 H 0.15 0.26 -0.09 -0.55 8.28 8.04 1st8A1 THR 490 HA 0.13 0.27 0.89 -0.75 4.39 4.91 1st8A1 THR 490 HB 0.10 -0.15 0.04 -0.04 4.32 4.27 1st8A1 THR 490 HG23 -0.06 0.02 -0.25 -0.04 1.22 0.89 1st8A1 CYS 491 H 0.07 0.34 0.13 -0.55 8.50 8.48 1st8A1 CYS 491 HA -0.21 0.39 1.17 -0.75 4.58 5.18 1st8A1 CYS 491 HB2 -0.27 0.12 0.12 -0.04 2.97 2.90 1st8A1 CYS 491 HB3 -0.50 -0.03 -0.03 -0.04 2.97 2.36 1st8A1 ILE 492 H -0.29 0.67 0.27 -0.55 8.25 8.35 1st8A1 ILE 492 HA -0.19 -0.06 0.81 -0.75 4.18 3.99 1st8A1 ILE 492 HB -0.12 -0.01 -0.03 -0.04 1.89 1.68 1st8A1 ILE 492 HG12 -0.00 0.02 -0.32 -0.04 1.49 1.15 1st8A1 ILE 492 HG13 -0.07 -0.04 -0.70 -0.04 1.21 0.36 1st8A1 ILE 492 HG23 -0.06 0.02 -0.37 -0.04 0.93 0.48 1st8A1 ILE 492 HD13 -0.12 0.00 -0.39 -0.04 0.88 0.33 1st8A1 THR 493 H -0.24 0.04 0.05 -0.55 8.28 7.58 1st8A1 THR 493 HA -0.12 0.25 1.05 -0.75 4.39 4.81 1st8A1 THR 493 HB -0.05 0.05 0.00 -0.04 4.32 4.28 1st8A1 THR 493 HG23 -0.02 0.01 -0.15 -0.04 1.22 1.02 1st8A1 SER 494 H -0.07 0.79 0.40 -0.55 8.46 9.04 1st8A1 SER 494 HA -0.01 0.14 1.03 -0.75 4.49 4.90 1st8A1 SER 494 HB2 -0.02 -0.03 -0.02 -0.04 3.95 3.84 1st8A1 SER 494 HB3 0.04 0.07 -0.09 -0.04 3.93 3.91 1st8A1 ARG 495 H 0.01 0.23 0.17 -0.55 8.46 8.31 1st8A1 ARG 495 HA -0.18 0.44 1.03 -0.75 4.34 4.88 1st8A1 ARG 495 HB2 -0.01 -0.07 0.14 -0.04 1.90 1.91 1st8A1 ARG 495 HB3 -0.16 -0.06 0.06 -0.04 1.80 1.61 1st8A1 ARG 495 HG2 -0.09 -0.12 -0.17 -0.04 1.67 1.25 1st8A1 ARG 495 HG3 -0.06 0.28 0.01 -0.04 1.67 1.86 1st8A1 ARG 495 HD2 -0.13 0.06 0.14 -0.04 3.22 3.25 1st8A1 ARG 495 HD3 -0.09 -0.03 -0.10 -0.04 3.22 2.96 1st8A1 ILE 496 H -0.33 0.50 0.10 -0.55 8.25 7.97 1st8A1 ILE 496 HA -0.10 0.14 0.81 -0.75 4.18 4.28 1st8A1 ILE 496 HB -0.02 0.00 -0.05 -0.04 1.89 1.78 1st8A1 ILE 496 HG12 -0.08 0.08 -0.12 -0.04 1.49 1.32 1st8A1 ILE 496 HG13 -0.01 -0.01 -0.13 -0.04 1.21 1.01 1st8A1 ILE 496 HG23 -0.02 -0.02 -0.33 -0.04 0.93 0.52 1st8A1 ILE 496 HD13 -0.09 0.03 -0.33 -0.04 0.88 0.45 1st8A1 TYR 497 H 0.06 0.11 -0.11 -0.55 8.29 7.79 1st8A1 TYR 497 HA -0.15 0.28 0.85 -0.75 4.56 4.78 1st8A1 TYR 497 HB2 -0.22 -0.07 0.05 -0.04 3.06 2.79 1st8A1 TYR 497 HB3 -0.64 0.01 0.05 -0.04 2.98 2.37 1st8A1 TYR 497 HD2 -0.84 0.04 -0.16 -0.04 7.15 6.14 1st8A1 TYR 497 HE2 -0.24 0.00 -0.12 -0.04 6.85 6.45 1st8A1 PRO 498 HA 0.10 -0.07 0.64 -0.51 4.44 4.60 1st8A1 PRO 498 HB2 -0.07 -0.23 -0.00 -0.04 2.28 1.94 1st8A1 PRO 498 HB3 0.17 0.37 0.18 -0.04 2.02 2.71 1st8A1 PRO 498 HG2 -0.29 -0.08 -0.03 -0.04 2.03 1.59 1st8A1 PRO 498 HG3 -0.05 0.15 0.00 -0.04 2.03 2.08 1st8A1 PRO 498 HD2 0.06 0.26 -0.13 -0.04 3.68 3.83 1st8A1 PRO 498 HD3 0.03 0.12 -0.12 -0.04 3.65 3.64 1st8A1 LYS 499 H 0.11 0.00 0.25 -0.55 8.42 8.23 1st8A1 LYS 499 HA 0.10 0.22 0.54 -0.75 4.32 4.44 1st8A1 LYS 499 HB2 0.08 -0.03 0.13 -0.04 1.87 2.01 1st8A1 LYS 499 HB3 0.11 -0.05 0.12 -0.04 1.79 1.92 1st8A1 LYS 499 HG2 0.07 0.00 -0.12 -0.04 1.46 1.37 1st8A1 LYS 499 HG3 0.06 0.05 0.05 -0.04 1.46 1.59 1st8A1 LYS 499 HD2 0.05 -0.01 -0.04 -0.04 1.69 1.64 1st8A1 LYS 499 HD3 0.06 -0.01 -0.04 -0.04 1.68 1.65 1st8A1 LYS 499 HE2 0.04 0.02 -0.01 -0.04 2.99 2.99 1st8A1 LYS 499 HE3 0.03 0.01 -0.03 -0.04 2.99 2.97 1st8A1 PHE 500 H 0.24 0.05 -0.04 -0.55 8.34 8.03 1st8A1 PHE 500 HA 0.04 0.06 0.32 -0.75 4.62 4.29 1st8A1 PHE 500 HB2 0.05 -0.00 0.04 -0.04 3.15 3.19 1st8A1 PHE 500 HB3 0.05 -0.05 0.07 -0.04 3.06 3.08 1st8A1 PHE 500 HD2 0.06 -0.03 -0.33 -0.04 7.28 6.93 1st8A1 PHE 500 HE2 0.06 0.15 -0.50 -0.04 7.38 7.06 1st8A1 PHE 500 HZ 0.07 -0.07 -0.42 -0.04 7.32 6.86 1st8A1 VAL 501 H -0.76 0.15 -0.55 -0.55 8.24 6.53 1st8A1 VAL 501 HA -0.25 0.22 0.27 -0.75 4.13 3.61 1st8A1 VAL 501 HB -0.24 0.06 0.03 -0.04 2.12 1.92 1st8A1 VAL 501 HG13 -0.71 -0.03 -0.08 -0.04 0.97 0.12 1st8A1 VAL 501 HG23 -0.30 0.06 -0.21 -0.04 0.95 0.46 1st8A1 ASN 502 H -0.08 0.32 -0.53 -0.55 8.53 7.69 1st8A1 ASN 502 HA -0.09 0.14 0.54 -0.75 4.76 4.60 1st8A1 ASN 502 HB2 -0.00 0.06 0.12 -0.04 2.88 3.02 1st8A1 ASN 502 HB3 -0.01 -0.03 0.03 -0.04 2.79 2.74 1st8A1 ASN 502 HD21 0.02 -0.05 0.01 -0.04 7.03 6.97 1st8A1 ASN 502 HD22 0.01 0.16 0.11 -0.04 7.74 7.98 1st8A1 ASN 503 H 0.06 0.30 0.00 -0.55 8.53 8.34 1st8A1 ASN 503 HA 0.04 0.28 1.08 -0.75 4.76 5.40 1st8A1 ASN 503 HB2 0.07 -0.07 0.04 -0.04 2.88 2.88 1st8A1 ASN 503 HB3 0.05 -0.03 0.04 -0.04 2.79 2.81 1st8A1 ASN 503 HD21 0.02 -0.02 -0.01 -0.04 7.03 6.98 1st8A1 ASN 503 HD22 0.03 0.02 0.05 -0.04 7.74 7.80 1st8A1 GLU 504 H 0.17 0.55 0.21 -0.55 8.60 8.99 1st8A1 GLU 504 HA 0.11 0.22 0.97 -0.75 4.29 4.83 1st8A1 GLU 504 HB2 0.14 -0.04 0.12 -0.04 2.09 2.27 1st8A1 GLU 504 HB3 0.11 0.01 -0.06 -0.04 1.99 2.01 1st8A1 GLU 504 HG2 0.32 0.14 0.09 -0.04 2.34 2.85 1st8A1 GLU 504 HG3 0.30 0.04 -0.18 -0.04 2.34 2.47 1st8A1 GLU 505 H 0.12 0.07 0.12 -0.55 8.60 8.37 1st8A1 GLU 505 HA 0.13 0.15 0.59 -0.75 4.29 4.41 1st8A1 GLU 505 HB2 -0.01 -0.04 0.09 -0.04 2.09 2.09 1st8A1 GLU 505 HB3 -0.05 0.06 0.09 -0.04 1.99 2.05 1st8A1 GLU 505 HG2 0.03 0.05 -0.00 -0.04 2.34 2.38 1st8A1 GLU 505 HG3 0.04 -0.01 0.01 -0.04 2.34 2.35 1st8A1 ALA 506 H 0.12 0.06 0.12 -0.55 8.40 8.16 1st8A1 ALA 506 HA 0.36 0.17 0.44 -0.75 4.34 4.55 1st8A1 ALA 506 HB3 0.20 -0.03 -0.07 -0.04 1.41 1.48 1st8A1 HIS 507 H 0.16 0.54 0.27 -0.55 8.41 8.85 1st8A1 HIS 507 HA -0.16 0.14 0.85 -0.75 4.63 4.70 1st8A1 HIS 507 HB2 0.03 0.10 -0.25 -0.04 3.26 3.10 1st8A1 HIS 507 HB3 -0.61 -0.02 -0.05 -0.04 3.20 2.48 1st8A1 HIS 507 HD2 -0.13 0.08 -0.29 -0.04 6.97 6.59 1st8A1 HIS 507 HE1 -0.02 -0.03 -0.03 -0.04 7.75 7.63 1st8A1 LEU 508 H -0.39 0.26 0.20 -0.55 8.37 7.90 1st8A1 LEU 508 HA 0.02 0.31 1.03 -0.75 4.35 4.95 1st8A1 LEU 508 HB2 -0.05 -0.00 -0.07 -0.04 1.64 1.47 1st8A1 LEU 508 HB3 -0.15 0.05 0.14 -0.04 1.64 1.63 1st8A1 LEU 508 HG -0.02 -0.01 -0.22 -0.04 1.64 1.36 1st8A1 LEU 508 HD13 0.07 0.03 0.01 -0.04 0.93 1.00 1st8A1 LEU 508 HD23 -0.02 -0.01 -0.13 -0.04 0.89 0.69 1st8A1 PHE 509 H 0.24 0.57 0.35 -0.55 8.34 8.94 1st8A1 PHE 509 HA 0.03 0.19 1.05 -0.75 4.62 5.14 1st8A1 PHE 509 HB2 0.05 -0.06 -0.11 -0.04 3.15 3.00 1st8A1 PHE 509 HB3 0.07 0.05 -0.12 -0.04 3.06 3.01 1st8A1 PHE 509 HD2 -0.00 0.02 -0.34 -0.04 7.28 6.92 1st8A1 PHE 509 HE2 -0.05 0.02 -0.23 -0.04 7.38 7.08 1st8A1 PHE 509 HZ -0.18 0.07 -0.11 -0.04 7.32 7.06 1st8A1 VAL 510 H 0.27 0.72 0.37 -0.55 8.24 9.06 1st8A1 VAL 510 HA 0.31 0.24 0.96 -0.75 4.13 4.89 1st8A1 VAL 510 HB 0.16 -0.04 0.09 -0.04 2.12 2.29 1st8A1 VAL 510 HG13 0.22 0.01 -0.04 -0.04 0.97 1.13 1st8A1 VAL 510 HG23 0.10 -0.01 -0.15 -0.04 0.95 0.85 1st8A1 PHE 511 H 0.23 0.56 0.26 -0.55 8.34 8.84 1st8A1 PHE 511 HA 0.08 0.20 0.77 -0.75 4.62 4.93 1st8A1 PHE 511 HB2 0.00 0.19 0.03 -0.04 3.15 3.33 1st8A1 PHE 511 HB3 0.04 -0.07 -0.39 -0.04 3.06 2.60 1st8A1 PHE 511 HD2 0.03 0.03 -0.41 -0.04 7.28 6.89 1st8A1 PHE 511 HE2 -0.06 0.12 -0.33 -0.04 7.38 7.07 1st8A1 PHE 511 HZ -0.11 -0.04 -0.37 -0.04 7.32 6.76 1st8A1 ASN 512 H 0.12 0.67 0.13 -0.55 8.53 8.90 1st8A1 ASN 512 HA -0.25 0.11 0.91 -0.75 4.76 4.78 1st8A1 ASN 512 HB2 -0.06 -0.04 -0.07 -0.04 2.88 2.68 1st8A1 ASN 512 HB3 -0.01 0.09 0.03 -0.04 2.79 2.86 1st8A1 ASN 512 HD21 -0.06 0.43 -0.02 -0.04 7.03 7.34 1st8A1 ASN 512 HD22 -0.04 0.32 -0.23 -0.04 7.74 7.75 1st8A1 ASN 513 H -0.10 0.86 0.22 -0.55 8.53 8.96 1st8A1 ASN 513 HA 0.05 0.07 0.93 -0.75 4.76 5.05 1st8A1 ASN 513 HB2 0.22 -0.04 0.06 -0.04 2.88 3.07 1st8A1 ASN 513 HB3 -0.00 0.05 0.06 -0.04 2.79 2.85 1st8A1 ASN 513 HD21 -0.03 -0.09 -0.07 -0.04 7.03 6.80 1st8A1 ASN 513 HD22 -0.01 0.20 -0.04 -0.04 7.74 7.86 1st8A1 GLY 514 H -0.03 -0.06 -0.36 -0.55 8.43 7.44 1st8A1 GLY 514 HA2 -0.03 0.25 0.53 -0.51 4.01 4.25 1st8A1 GLY 514 HA3 -0.01 -0.14 0.13 -0.51 4.01 3.47 1st8A1 THR 515 H -0.01 0.43 0.47 -0.55 8.28 8.62 1st8A1 THR 515 HA -0.01 0.13 0.77 -0.75 4.39 4.52 1st8A1 THR 515 HB -0.00 -0.08 0.11 -0.04 4.32 4.31 1st8A1 THR 515 HG23 -0.00 0.04 -0.06 -0.04 1.22 1.16 1st8A1 GLN 516 H -0.02 0.41 0.16 -0.55 8.47 8.48 1st8A1 GLN 516 HA -0.02 0.08 0.81 -0.75 4.36 4.48 1st8A1 GLN 516 HB2 -0.03 0.08 -0.01 -0.04 2.15 2.15 1st8A1 GLN 516 HB3 -0.04 0.08 0.02 -0.04 2.02 2.04 1st8A1 GLN 516 HG2 -0.01 -0.08 -0.09 -0.04 2.40 2.18 1st8A1 GLN 516 HG3 -0.01 -0.03 -0.15 -0.04 2.39 2.15 1st8A1 GLN 516 HE21 -0.00 -0.04 -0.01 -0.04 6.97 6.87 1st8A1 GLN 516 HE22 -0.00 -0.00 -0.12 -0.04 7.69 7.52 1st8A1 ASN 517 H -0.04 0.06 0.14 -0.55 8.53 8.14 1st8A1 ASN 517 HA -0.05 0.23 0.52 -0.75 4.76 4.70 1st8A1 ASN 517 HB2 -0.03 -0.01 0.11 -0.04 2.88 2.90 1st8A1 ASN 517 HB3 -0.05 -0.06 -0.04 -0.04 2.79 2.60 1st8A1 ASN 517 HD21 -0.01 -0.05 -0.10 -0.04 7.03 6.83 1st8A1 ASN 517 HD22 -0.02 0.02 -0.00 -0.04 7.74 7.70 1st8A1 VAL 518 H -0.09 0.55 0.28 -0.55 8.24 8.44 1st8A1 VAL 518 HA -0.18 0.14 0.81 -0.75 4.13 4.14 1st8A1 VAL 518 HB -0.49 -0.03 -0.00 -0.04 2.12 1.56 1st8A1 VAL 518 HG13 -0.66 0.01 -0.22 -0.04 0.97 0.07 1st8A1 VAL 518 HG23 -0.23 0.01 -0.08 -0.04 0.95 0.62 1st8A1 LYS 519 H -0.07 0.54 0.26 -0.55 8.42 8.60 1st8A1 LYS 519 HA -0.00 0.23 1.12 -0.75 4.32 4.92 1st8A1 LYS 519 HB2 -0.03 -0.01 -0.18 -0.04 1.87 1.61 1st8A1 LYS 519 HB3 -0.03 0.05 0.03 -0.04 1.79 1.80 1st8A1 LYS 519 HG2 -0.03 -0.09 -0.75 -0.04 1.46 0.55 1st8A1 LYS 519 HG3 -0.02 0.04 -0.45 -0.04 1.46 0.98 1st8A1 LYS 519 HD2 -0.03 -0.01 -0.15 -0.04 1.69 1.46 1st8A1 LYS 519 HD3 -0.02 -0.02 -0.17 -0.04 1.68 1.43 1st8A1 LYS 519 HE2 -0.02 0.03 -0.29 -0.04 2.99 2.66 1st8A1 LYS 519 HE3 -0.02 -0.01 -0.18 -0.04 2.99 2.73 1st8A1 ILE 520 H -0.01 0.91 0.22 -0.55 8.25 8.82 1st8A1 ILE 520 HA -0.19 0.20 0.75 -0.75 4.18 4.18 1st8A1 ILE 520 HB -0.05 -0.05 0.12 -0.04 1.89 1.87 1st8A1 ILE 520 HG12 -0.14 0.00 -0.11 -0.04 1.49 1.21 1st8A1 ILE 520 HG13 0.05 0.04 -0.08 -0.04 1.21 1.18 1st8A1 ILE 520 HG23 -0.15 -0.01 -0.28 -0.04 0.93 0.44 1st8A1 ILE 520 HD13 0.02 -0.00 -0.12 -0.04 0.88 0.74 1st8A1 SER 521 H -0.09 0.48 0.25 -0.55 8.46 8.55 1st8A1 SER 521 HA -0.04 -0.01 0.53 -0.75 4.49 4.21 1st8A1 SER 521 HB2 -0.03 0.00 0.05 -0.04 3.95 3.93 1st8A1 SER 521 HB3 -0.04 -0.02 0.03 -0.04 3.93 3.86 1st8A1 GLU 522 H -0.10 0.27 0.11 -0.55 8.60 8.34 1st8A1 GLU 522 HA -0.06 0.34 0.71 -0.75 4.29 4.52 1st8A1 GLU 522 HB2 -0.04 0.10 -0.06 -0.04 2.09 2.05 1st8A1 GLU 522 HB3 -0.04 -0.10 -0.07 -0.04 1.99 1.75 1st8A1 GLU 522 HG2 -0.03 -0.06 -0.32 -0.04 2.34 1.89 1st8A1 GLU 522 HG3 -0.06 0.09 0.08 -0.04 2.34 2.40 1st8A1 MET 523 H -0.08 0.62 0.37 -0.55 8.47 8.83 1st8A1 MET 523 HA -0.08 0.24 1.02 -0.75 4.52 4.95 1st8A1 MET 523 HB2 -0.11 -0.08 -0.14 -0.04 2.15 1.79 1st8A1 MET 523 HB3 -0.08 -0.08 0.09 -0.04 2.03 1.92 1st8A1 MET 523 HG2 -0.06 0.37 0.16 -0.04 2.63 3.07 1st8A1 MET 523 HG3 -0.07 -0.08 -0.02 -0.04 2.56 2.36 1st8A1 MET 523 HE3 -0.12 -0.01 -0.45 -0.04 2.10 1.47 1st8A1 SER 524 H -0.08 0.68 0.38 -0.55 8.46 8.88 1st8A1 SER 524 HA -0.38 0.22 1.11 -0.75 4.49 4.68 1st8A1 SER 524 HB2 -0.15 -0.05 0.13 -0.04 3.95 3.83 1st8A1 SER 524 HB3 -1.16 0.05 0.00 -0.04 3.93 2.78 1st8A1 ALA 525 H -0.50 0.60 0.37 -0.55 8.40 8.32 1st8A1 ALA 525 HA -0.07 0.28 1.12 -0.75 4.34 4.92 1st8A1 ALA 525 HB3 -0.10 -0.01 -0.02 -0.04 1.41 1.23 1st8A1 TRP 526 H 0.23 0.47 0.31 -0.55 7.97 8.43 1st8A1 TRP 526 HA -0.03 0.37 1.11 -0.75 4.62 5.31 1st8A1 TRP 526 HB2 -0.07 -0.04 0.11 -0.04 3.23 3.19 1st8A1 TRP 526 HB3 -0.06 0.08 -0.02 -0.04 3.23 3.18 1st8A1 TRP 526 HD1 -0.04 0.15 -0.33 -0.04 7.22 6.97 1st8A1 TRP 526 HE1 -0.03 -0.01 -0.09 -0.04 10.20 10.04 1st8A1 TRP 526 HE3 -0.05 0.19 -0.08 -0.04 7.59 7.61 1st8A1 TRP 526 HZ2 -0.01 -0.01 -0.07 -0.04 7.44 7.31 1st8A1 TRP 526 HZ3 -0.01 -0.02 -0.12 -0.04 7.13 6.94 1st8A1 TRP 526 HH2 0.01 -0.03 -0.08 -0.04 7.19 7.04 1st8A1 SER 527 H 0.13 0.42 0.30 -0.55 8.46 8.76 1st8A1 SER 527 HA 0.06 0.13 0.77 -0.75 4.49 4.70 1st8A1 SER 527 HB2 0.06 -0.10 0.25 -0.04 3.95 4.12 1st8A1 SER 527 HB3 0.04 0.10 0.16 -0.04 3.93 4.19 1st8A1 MET 528 H 0.05 0.76 0.40 -0.55 8.47 9.13 1st8A1 MET 528 HA -0.07 0.25 0.85 -0.75 4.52 4.79 1st8A1 MET 528 HB2 0.00 -0.03 -0.14 -0.04 2.15 1.94 1st8A1 MET 528 HB3 -0.38 0.09 -0.14 -0.04 2.03 1.57 1st8A1 MET 528 HG2 -0.03 -0.06 -0.27 -0.04 2.63 2.23 1st8A1 MET 528 HG3 -0.31 -0.00 -0.34 -0.04 2.56 1.86 1st8A1 MET 528 HE3 -0.65 0.04 -0.14 -0.04 2.10 1.32 1st8A1 LYS 529 H -0.04 0.66 0.23 -0.55 8.42 8.71 1st8A1 LYS 529 HA 0.05 0.01 0.59 -0.75 4.32 4.21 1st8A1 LYS 529 HB2 0.02 -0.09 0.14 -0.04 1.87 1.90 1st8A1 LYS 529 HB3 0.00 -0.04 0.09 -0.04 1.79 1.81 1st8A1 LYS 529 HG2 -0.04 0.10 0.14 -0.04 1.46 1.61 1st8A1 LYS 529 HG3 -0.01 0.19 -0.26 -0.04 1.46 1.34 1st8A1 LYS 529 HD2 -0.01 -0.06 -0.00 -0.04 1.69 1.58 1st8A1 LYS 529 HD3 -0.02 -0.04 -0.00 -0.04 1.68 1.59 1st8A1 LYS 529 HE2 -0.05 0.20 0.03 -0.04 2.99 3.13 1st8A1 LYS 529 HE3 -0.04 -0.02 -0.05 -0.04 2.99 2.84 1st8A1 ASN 530 H 0.07 0.01 0.15 -0.55 8.53 8.21 1st8A1 ASN 530 HA 0.18 0.08 0.39 -0.75 4.76 4.66 1st8A1 ASN 530 HB2 0.07 -0.12 0.09 -0.04 2.88 2.88 1st8A1 ASN 530 HB3 0.12 0.26 0.13 -0.04 2.79 3.26 1st8A1 ASN 530 HD21 0.06 -0.02 0.04 -0.04 7.03 7.06 1st8A1 ASN 530 HD22 0.06 -0.02 0.05 -0.04 7.74 7.79 1st8A1 ALA 531 H 0.23 0.62 0.37 -0.55 8.40 9.08 1st8A1 ALA 531 HA 0.00 0.00 0.56 -0.75 4.34 4.15 1st8A1 ALA 531 HB3 0.10 0.04 0.05 -0.04 1.41 1.57 1st8A1 LYS 532 H -0.16 0.03 0.11 -0.55 8.42 7.86 1st8A1 LYS 532 HA 0.00 0.19 0.81 -0.75 4.32 4.57 1st8A1 LYS 532 HB2 -0.10 -0.09 0.10 -0.04 1.87 1.73 1st8A1 LYS 532 HB3 -0.04 0.01 -0.04 -0.04 1.79 1.67 1st8A1 LYS 532 HG2 -0.00 0.05 -0.08 -0.04 1.46 1.39 1st8A1 LYS 532 HG3 -0.03 0.04 -0.09 -0.04 1.46 1.33 1st8A1 LYS 532 HD2 -0.04 -0.05 -0.02 -0.04 1.69 1.55 1st8A1 LYS 532 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.58 1st8A1 LYS 532 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1st8A1 LYS 532 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.92 1st8A1 PHE 533 H 0.14 0.23 0.10 -0.55 8.34 8.26 1st8A1 PHE 533 HA -0.01 0.30 0.95 -0.75 4.62 5.10 1st8A1 PHE 533 HB2 0.02 -0.00 0.12 -0.04 3.15 3.24 1st8A1 PHE 533 HB3 0.05 -0.00 -0.04 -0.04 3.06 3.03 1st8A1 PHE 533 HD2 -0.14 0.01 -0.15 -0.04 7.28 6.95 1st8A1 PHE 533 HE2 -0.06 -0.04 -0.22 -0.04 7.38 7.02 1st8A1 PHE 533 HZ 0.10 0.00 -0.50 -0.04 7.32 6.89 1st8A1 VAL 534 H 0.01 0.68 0.32 -0.55 8.24 8.70 1st8A1 VAL 534 HA 0.08 0.14 0.90 -0.75 4.13 4.50 1st8A1 VAL 534 HB 0.01 0.00 0.09 -0.04 2.12 2.19 1st8A1 VAL 534 HG13 0.05 -0.00 -0.15 -0.04 0.97 0.83 1st8A1 VAL 534 HG23 0.02 -0.01 -0.11 -0.04 0.95 0.82 1st8A1 VAL 535 H 0.09 0.18 0.19 -0.55 8.24 8.15 1st8A1 VAL 535 HA 0.15 0.18 1.01 -0.75 4.13 4.72 1st8A1 VAL 535 HB 0.07 -0.02 0.16 -0.04 2.12 2.29 1st8A1 VAL 535 HG13 0.06 -0.03 -0.12 -0.04 0.97 0.85 1st8A1 VAL 535 HG23 0.12 0.03 -0.06 -0.04 0.95 0.99 1st8A1 ASP 536 H 0.09 0.82 0.14 -0.55 8.40 8.90 1st8A1 ASP 536 HA 0.07 0.11 0.77 -0.75 4.63 4.83 1st8A1 ASP 536 HB2 0.09 -0.04 -0.14 -0.04 2.71 2.57 1st8A1 ASP 536 HB3 0.08 0.08 0.10 -0.04 2.70 2.91 1st8A1 GLN 537 H 0.06 0.08 -0.15 -0.55 8.47 7.91 1st8A1 GLN 537 HA 0.06 0.23 0.87 -0.75 4.36 4.78 1st8A1 GLN 537 HB2 0.04 -0.01 -0.04 -0.04 2.15 2.11 1st8A1 GLN 537 HB3 0.03 -0.25 0.10 -0.04 2.02 1.86 1st8A1 GLN 537 HG2 0.05 0.04 -0.75 -0.04 2.40 1.70 1st8A1 GLN 537 HG3 0.07 0.03 -0.48 -0.04 2.39 1.96 1st8A1 GLN 537 HE21 -0.07 -0.05 -0.04 -0.04 6.97 6.77 1st8A1 GLN 537 HE22 0.02 0.46 -0.12 -0.04 7.69 8.00 1st8A1 SER 538 H 0.03 0.14 0.01 -0.55 8.46 8.10 1st8A1 SER 538 HA 0.02 0.06 0.18 -0.75 4.49 4.00 1st8A1 SER 538 HB2 0.02 -0.01 -0.11 -0.04 3.95 3.81 1st8A1 SER 538 HB3 0.03 0.16 -0.11 -0.04 3.93 3.97