============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 86 rings ring int. center anis. iso. TYR 8 0.840 39.703 75.632 47.278 -99.200 -91.000 TYR 9 0.840 43.231 81.601 39.345 -99.200 -91.000 PHE 10 1.000 46.038 82.121 47.502 -99.200 -91.000 TYR 19 0.840 45.425 88.191 35.850 -99.200 -91.000 PHE 29 1.000 47.363 78.066 36.952 -99.200 -91.000 HIS 44 0.900 31.166 72.387 41.330 -99.200 -91.000 PHE 47 1.000 39.007 84.921 42.936 -99.200 -91.000 PHE 49 1.000 41.192 80.765 50.564 -99.200 -91.000 TRP 60 1.040 36.029 91.195 46.114 -99.200 -91.000 TRP6 60 1.020 37.353 89.760 44.774 -99.200 -91.000 HIS 82 0.900 36.210 77.742 26.103 -99.200 -91.000 PHE 90 1.000 31.507 84.428 46.872 -99.200 -91.000 TRP 95 1.040 45.934 78.318 59.023 -99.200 -91.000 TRP6 95 1.020 44.964 76.911 60.652 -99.200 -91.000 TYR 96 0.840 46.725 86.005 56.463 -99.200 -91.000 TYR 97 0.840 41.649 86.674 54.274 -99.200 -91.000 HIS 105 0.900 38.115 82.517 65.166 -99.200 -91.000 TYR 108 0.840 35.615 84.015 58.609 -99.200 -91.000 PHE 121 1.000 28.442 85.410 56.107 -99.200 -91.000 TYR 132 0.840 32.856 91.770 42.933 -99.200 -91.000 PHE 134 1.000 33.177 85.190 42.432 -99.200 -91.000 TRP 141 1.040 35.108 79.604 61.231 -99.200 -91.000 TRP6 141 1.020 33.040 80.279 62.153 -99.200 -91.000 TYR 143 0.840 38.784 73.155 59.999 -99.200 -91.000 PHE 152 1.000 29.874 76.549 59.538 -99.200 -91.000 TYR 177 0.840 22.633 81.930 41.118 -99.200 -91.000 PHE 188 1.000 44.699 64.862 66.446 -99.200 -91.000 PHE 189 1.000 42.655 72.210 63.231 -99.200 -91.000 TYR 193 0.840 33.421 70.487 61.483 -99.200 -91.000 TYR 194 0.840 32.137 62.736 63.963 -99.200 -91.000 TYR 206 0.840 29.011 68.524 45.166 -99.200 -91.000 TYR 212 0.840 44.330 69.036 51.008 -99.200 -91.000 TRP 218 1.040 51.618 69.387 61.722 -99.200 -91.000 TRP6 218 1.020 51.573 70.289 59.535 -99.200 -91.000 HIS 224 0.900 53.594 57.662 52.613 -99.200 -91.000 PHE 229 1.000 42.233 51.933 51.327 -99.200 -91.000 PHE 237 1.000 49.238 61.024 63.943 -99.200 -91.000 TYR 238 0.840 43.503 61.278 72.314 -99.200 -91.000 TRP 248 1.040 27.223 58.585 70.295 -99.200 -91.000 TRP6 248 1.020 28.643 58.357 68.399 -99.200 -91.000 TRP 250 1.040 35.238 53.363 77.835 -99.200 -91.000 TRP6 250 1.020 35.879 51.289 76.852 -99.200 -91.000 PHE 257 1.000 34.145 58.460 67.505 -99.200 -91.000 PHE 261 1.000 42.541 58.128 63.692 -99.200 -91.000 HIS 272 0.900 33.583 63.979 57.341 -99.200 -91.000 PHE 289 1.000 45.972 68.912 41.307 -99.200 -91.000 TYR 290 0.840 49.911 70.867 49.288 -99.200 -91.000 PHE 294 1.000 57.970 65.632 56.658 -99.200 -91.000 TYR 305 0.840 55.886 54.957 57.742 -99.200 -91.000 HIS 308 0.900 60.699 66.124 61.069 -99.200 -91.000 TYR 316 0.840 62.776 77.309 56.018 -99.200 -91.000 TYR 321 0.840 65.263 79.694 50.683 -99.200 -91.000 TRP 322 1.040 65.825 72.466 54.110 -99.200 -91.000 TRP6 322 1.020 64.046 70.943 53.713 -99.200 -91.000 TYR 340 0.840 52.888 65.963 39.453 -99.200 -91.000 TYR 351 0.840 67.933 69.063 40.216 -99.200 -91.000 TYR 353 0.840 64.948 65.140 45.152 -99.200 -91.000 TRP 357 1.040 52.836 52.381 44.972 -99.200 -91.000 TRP6 357 1.020 51.501 54.203 44.309 -99.200 -91.000 TYR 365 0.840 58.280 56.331 49.809 -99.200 -91.000 TYR 367 0.840 66.001 57.806 51.159 -99.200 -91.000 HIS 368 0.900 69.121 63.939 47.373 -99.200 -91.000 PHE 374 1.000 58.679 60.767 53.359 -99.200 -91.000 TYR 377 0.840 55.297 62.798 44.675 -99.200 -91.000 PHE 383 1.000 45.673 63.086 42.314 -99.200 -91.000 TYR 385 0.840 46.088 52.239 43.448 -99.200 -91.000 TYR 389 0.840 37.753 55.392 49.885 -99.200 -91.000 PHE 400 1.000 42.235 70.329 41.164 -99.200 -91.000 TRP 401 1.040 46.055 74.804 48.132 -99.200 -91.000 TRP6 401 1.020 44.827 76.814 48.212 -99.200 -91.000 HIS 402 0.900 47.585 76.842 43.983 -99.200 -91.000 TYR 419 0.840 43.167 58.220 36.768 -99.200 -91.000 PHE 420 1.000 36.379 61.026 39.550 -99.200 -91.000 TYR 425 0.840 41.406 54.631 34.497 -99.200 -91.000 TYR 438 0.840 37.743 55.140 61.523 -99.200 -91.000 TYR 454 0.840 13.019 42.967 76.882 -99.200 -91.000 TYR 460 0.840 16.600 38.699 77.383 -99.200 -91.000 TYR 468 0.840 12.003 47.035 73.744 -99.200 -91.000 TYR 471 0.840 18.004 51.630 66.727 -99.200 -91.000 TRP 473 1.040 18.069 47.325 71.639 -99.200 -91.000 TRP6 473 1.020 18.679 49.491 72.389 -99.200 -91.000 TRP 477 1.040 25.481 44.350 83.672 -99.200 -91.000 TRP6 477 1.020 25.912 46.519 82.842 -99.200 -91.000 TYR 479 0.840 22.667 36.206 87.319 -99.200 -91.000 TRP 490 1.040 19.188 45.589 77.630 -99.200 -91.000 TRP6 490 1.020 18.999 43.482 76.554 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o6iB1 THR 3 HA 0.02 -0.14 0.20 -0.75 4.39 3.72 1o6iB1 THR 3 HB 0.02 0.03 -0.02 -0.04 4.32 4.31 1o6iB1 THR 3 HG23 0.04 0.07 -0.07 -0.04 1.22 1.21 1o6iB1 ARG 4 H 0.02 0.01 0.07 -0.55 8.46 8.01 1o6iB1 ARG 4 HA -0.00 0.02 0.40 -0.75 4.34 4.00 1o6iB1 ARG 4 HB2 0.03 -0.06 0.09 -0.04 1.90 1.92 1o6iB1 ARG 4 HB3 0.03 -0.02 0.06 -0.04 1.80 1.82 1o6iB1 ARG 4 HG2 0.01 0.24 -0.28 -0.04 1.67 1.60 1o6iB1 ARG 4 HG3 0.03 -0.06 0.02 -0.04 1.67 1.62 1o6iB1 ARG 4 HD2 0.04 -0.06 -0.02 -0.04 3.22 3.13 1o6iB1 ARG 4 HD3 0.04 -0.02 -0.08 -0.04 3.22 3.12 1o6iB1 LYS 5 H -0.14 0.04 0.16 -0.55 8.42 7.92 1o6iB1 LYS 5 HA -0.18 0.30 0.57 -0.75 4.32 4.26 1o6iB1 LYS 5 HB2 -0.97 -0.11 0.07 -0.04 1.87 0.82 1o6iB1 LYS 5 HB3 -0.86 -0.07 0.02 -0.04 1.79 0.85 1o6iB1 LYS 5 HG2 -0.34 0.02 0.06 -0.04 1.46 1.16 1o6iB1 LYS 5 HG3 -1.02 -0.10 -0.04 -0.04 1.46 0.26 1o6iB1 LYS 5 HD2 -0.26 -0.03 -0.29 -0.04 1.69 1.07 1o6iB1 LYS 5 HD3 -0.16 0.13 -0.14 -0.04 1.68 1.47 1o6iB1 LYS 5 HE2 -0.07 -0.05 -0.02 -0.04 2.99 2.81 1o6iB1 LYS 5 HE3 -0.08 -0.15 -0.20 -0.04 2.99 2.52 1o6iB1 ALA 6 H -0.16 0.77 0.43 -0.55 8.40 8.90 1o6iB1 ALA 6 HA -0.01 0.08 0.46 -0.75 4.34 4.12 1o6iB1 ALA 6 HB3 -0.41 -0.03 -0.08 -0.04 1.41 0.86 1o6iB1 VAL 7 H 0.08 0.15 0.10 -0.55 8.24 8.02 1o6iB1 VAL 7 HA 0.15 0.15 0.74 -0.75 4.13 4.42 1o6iB1 VAL 7 HB 0.15 -0.03 0.27 -0.04 2.12 2.47 1o6iB1 VAL 7 HG13 0.30 -0.02 -0.10 -0.04 0.97 1.10 1o6iB1 VAL 7 HG23 0.26 0.06 -0.24 -0.04 0.95 1.00 1o6iB1 ILE 8 H -0.01 0.77 0.21 -0.55 8.25 8.67 1o6iB1 ILE 8 HA -0.06 0.26 0.90 -0.75 4.18 4.52 1o6iB1 ILE 8 HB -0.14 -0.05 0.10 -0.04 1.89 1.76 1o6iB1 ILE 8 HG12 -0.35 0.04 -0.26 -0.04 1.49 0.88 1o6iB1 ILE 8 HG13 -0.25 0.02 -0.32 -0.04 1.21 0.62 1o6iB1 ILE 8 HG23 -0.22 -0.03 -0.32 -0.04 0.93 0.32 1o6iB1 ILE 8 HD13 -0.53 0.01 -0.25 -0.04 0.88 0.07 1o6iB1 GLY 9 H -0.23 0.75 0.33 -0.55 8.43 8.74 1o6iB1 GLY 9 HA2 -1.54 0.12 1.05 -0.51 4.01 3.13 1o6iB1 GLY 9 HA3 -0.89 0.02 0.30 -0.51 4.01 2.93 1o6iB1 TYR 10 H -0.21 0.54 0.33 -0.55 8.29 8.39 1o6iB1 TYR 10 HA -0.07 0.18 0.74 -0.75 4.56 4.65 1o6iB1 TYR 10 HB2 -0.09 -0.06 0.30 -0.04 3.06 3.16 1o6iB1 TYR 10 HB3 -0.25 -0.05 -0.08 -0.04 2.98 2.56 1o6iB1 TYR 10 HD2 0.06 0.12 -0.11 -0.04 7.15 7.18 1o6iB1 TYR 10 HE2 0.13 -0.00 -0.21 -0.04 6.85 6.73 1o6iB1 TYR 11 H 0.07 0.72 0.13 -0.55 8.29 8.66 1o6iB1 TYR 11 HA 0.04 0.03 0.85 -0.75 4.56 4.73 1o6iB1 TYR 11 HB2 0.13 0.06 -0.04 -0.04 3.06 3.16 1o6iB1 TYR 11 HB3 0.11 -0.01 0.08 -0.04 2.98 3.12 1o6iB1 TYR 11 HD2 0.26 -0.05 -0.11 -0.04 7.15 7.21 1o6iB1 TYR 11 HE2 0.16 0.03 -0.19 -0.04 6.85 6.82 1o6iB1 PHE 12 H -0.56 0.10 0.04 -0.55 8.34 7.37 1o6iB1 PHE 12 HA -0.46 0.32 1.03 -0.75 4.62 4.75 1o6iB1 PHE 12 HB2 -0.69 -0.03 -0.06 -0.04 3.15 2.33 1o6iB1 PHE 12 HB3 -1.13 -0.07 0.08 -0.04 3.06 1.89 1o6iB1 PHE 12 HD2 -0.28 0.03 -0.18 -0.04 7.28 6.81 1o6iB1 PHE 12 HE2 0.11 -0.01 -0.10 -0.04 7.38 7.35 1o6iB1 PHE 12 HZ 0.03 -0.04 -0.05 -0.04 7.32 7.22 1o6iB1 ILE 13 H -0.72 0.56 0.23 -0.55 8.25 7.76 1o6iB1 ILE 13 HA -0.60 0.17 0.77 -0.75 4.18 3.77 1o6iB1 ILE 13 HB -0.14 0.05 -0.18 -0.04 1.89 1.58 1o6iB1 ILE 13 HG12 0.02 0.03 -0.20 -0.04 1.49 1.29 1o6iB1 ILE 13 HG13 -0.04 0.01 0.04 -0.04 1.21 1.18 1o6iB1 ILE 13 HG23 0.15 0.00 -0.02 -0.04 0.93 1.03 1o6iB1 ILE 13 HD13 0.33 0.01 -0.19 -0.04 0.88 0.99 1o6iB1 PRO 14 HA -0.14 0.09 0.58 -0.51 4.44 4.45 1o6iB1 PRO 14 HB2 -0.04 -0.10 0.02 -0.04 2.28 2.12 1o6iB1 PRO 14 HB3 0.00 0.06 0.13 -0.04 2.02 2.17 1o6iB1 PRO 14 HG2 -0.06 0.12 0.07 -0.04 2.03 2.12 1o6iB1 PRO 14 HG3 -0.14 0.05 0.04 -0.04 2.03 1.94 1o6iB1 PRO 14 HD2 -0.22 0.12 0.20 -0.04 3.68 3.74 1o6iB1 PRO 14 HD3 -0.69 0.21 0.07 -0.04 3.65 3.21 1o6iB1 THR 15 H 0.09 0.17 0.21 -0.55 8.28 8.20 1o6iB1 THR 15 HA 0.14 0.10 0.37 -0.75 4.39 4.25 1o6iB1 THR 15 HB 0.11 0.00 0.12 -0.04 4.32 4.51 1o6iB1 THR 15 HG23 0.12 -0.00 -0.21 -0.04 1.22 1.08 1o6iB1 ASN 16 H 0.04 0.09 -0.20 -0.55 8.53 7.91 1o6iB1 ASN 16 HA 0.05 0.10 0.33 -0.75 4.76 4.49 1o6iB1 ASN 16 HB2 0.03 0.00 0.06 -0.04 2.88 2.93 1o6iB1 ASN 16 HB3 0.04 0.00 0.07 -0.04 2.79 2.86 1o6iB1 ASN 16 HD21 0.02 0.08 -0.07 -0.04 7.03 7.01 1o6iB1 ASN 16 HD22 0.02 0.00 -0.11 -0.04 7.74 7.61 1o6iB1 GLN 17 H 0.02 0.25 -0.36 -0.55 8.47 7.83 1o6iB1 GLN 17 HA 0.05 0.17 0.46 -0.75 4.36 4.29 1o6iB1 GLN 17 HB2 -0.01 0.06 0.10 -0.04 2.15 2.26 1o6iB1 GLN 17 HB3 0.09 -0.03 -0.02 -0.04 2.02 2.01 1o6iB1 GLN 17 HG2 0.02 0.36 0.10 -0.04 2.40 2.84 1o6iB1 GLN 17 HG3 0.00 -0.13 0.00 -0.04 2.39 2.22 1o6iB1 GLN 17 HE21 -0.01 -0.05 0.04 -0.04 6.97 6.91 1o6iB1 GLN 17 HE22 -0.00 -0.00 0.03 -0.04 7.69 7.67 1o6iB1 ILE 18 H 0.09 0.37 -0.14 -0.55 8.25 8.02 1o6iB1 ILE 18 HA 0.16 0.06 0.38 -0.75 4.18 4.03 1o6iB1 ILE 18 HB 0.11 0.05 0.13 -0.04 1.89 2.14 1o6iB1 ILE 18 HG12 0.23 0.00 -0.04 -0.04 1.49 1.64 1o6iB1 ILE 18 HG13 0.16 0.06 -0.14 -0.04 1.21 1.25 1o6iB1 ILE 18 HG23 -0.01 0.00 -0.27 -0.04 0.93 0.61 1o6iB1 ILE 18 HD13 0.43 -0.02 -0.06 -0.04 0.88 1.20 1o6iB1 ASN 19 H 0.07 0.56 -0.09 -0.55 8.53 8.52 1o6iB1 ASN 19 HA 0.03 -0.04 0.41 -0.75 4.76 4.40 1o6iB1 ASN 19 HB2 0.04 0.08 0.10 -0.04 2.88 3.06 1o6iB1 ASN 19 HB3 0.03 -0.01 0.09 -0.04 2.79 2.85 1o6iB1 ASN 19 HD21 0.05 0.43 0.11 -0.04 7.03 7.58 1o6iB1 ASN 19 HD22 0.04 -0.04 -0.00 -0.04 7.74 7.70 1o6iB1 ASN 20 H 0.08 0.21 -0.65 -0.55 8.53 7.62 1o6iB1 ASN 20 HA 0.04 0.14 0.79 -0.75 4.76 4.98 1o6iB1 ASN 20 HB2 0.03 0.13 0.09 -0.04 2.88 3.09 1o6iB1 ASN 20 HB3 0.02 -0.08 0.15 -0.04 2.79 2.83 1o6iB1 ASN 20 HD21 0.03 -0.09 -0.05 -0.04 7.03 6.87 1o6iB1 ASN 20 HD22 0.03 0.40 0.06 -0.04 7.74 8.20 1o6iB1 TYR 21 H 0.18 0.32 -0.31 -0.55 8.29 7.92 1o6iB1 TYR 21 HA 0.03 -0.00 0.33 -0.75 4.56 4.16 1o6iB1 TYR 21 HB2 0.04 0.10 0.25 -0.04 3.06 3.41 1o6iB1 TYR 21 HB3 0.01 -0.05 0.11 -0.04 2.98 3.01 1o6iB1 TYR 21 HD2 0.04 0.03 -0.13 -0.04 7.15 7.05 1o6iB1 TYR 21 HE2 0.07 -0.01 -0.06 -0.04 6.85 6.81 1o6iB1 THR 22 H -0.58 0.26 0.25 -0.55 8.28 7.66 1o6iB1 THR 22 HA -0.22 0.12 0.63 -0.75 4.39 4.17 1o6iB1 THR 22 HB -0.08 0.21 -0.03 -0.04 4.32 4.38 1o6iB1 THR 22 HG23 -0.11 0.03 0.02 -0.04 1.22 1.13 1o6iB1 GLU 23 H -0.16 0.22 0.12 -0.55 8.60 8.24 1o6iB1 GLU 23 HA -0.20 0.24 0.94 -0.75 4.29 4.51 1o6iB1 GLU 23 HB2 -0.06 0.06 0.07 -0.04 2.09 2.12 1o6iB1 GLU 23 HB3 -0.06 0.02 0.17 -0.04 1.99 2.08 1o6iB1 GLU 23 HG2 -0.23 -0.01 -0.18 -0.04 2.34 1.88 1o6iB1 GLU 23 HG3 -0.08 0.03 -0.10 -0.04 2.34 2.15 1o6iB1 THR 24 H -0.10 0.06 -0.18 -0.55 8.28 7.50 1o6iB1 THR 24 HA -0.04 0.28 0.93 -0.75 4.39 4.80 1o6iB1 THR 24 HB -0.03 0.03 0.18 -0.04 4.32 4.46 1o6iB1 THR 24 HG23 -0.03 -0.00 -0.17 -0.04 1.22 0.97 1o6iB1 ASP 25 H -0.07 0.22 -0.24 -0.55 8.40 7.76 1o6iB1 ASP 25 HA -0.02 0.16 0.67 -0.75 4.63 4.68 1o6iB1 ASP 25 HB2 -0.03 0.11 -0.22 -0.04 2.71 2.53 1o6iB1 ASP 25 HB3 -0.04 0.00 0.14 -0.04 2.70 2.75 1o6iB1 THR 26 H -0.01 0.22 0.00 -0.55 8.28 7.94 1o6iB1 THR 26 HA -0.01 0.38 0.14 -0.75 4.39 4.15 1o6iB1 THR 26 HB 0.02 0.02 0.11 -0.04 4.32 4.44 1o6iB1 THR 26 HG23 0.01 0.03 0.02 -0.04 1.22 1.24 1o6iB1 SER 27 H -0.01 0.02 -0.45 -0.55 8.46 7.48 1o6iB1 SER 27 HA -0.00 0.14 0.53 -0.75 4.49 4.40 1o6iB1 SER 27 HB2 -0.00 0.05 0.05 -0.04 3.95 4.00 1o6iB1 SER 27 HB3 -0.00 -0.03 0.02 -0.04 3.93 3.88 1o6iB1 VAL 28 H -0.02 0.24 -0.33 -0.55 8.24 7.59 1o6iB1 VAL 28 HA -0.00 0.13 0.68 -0.75 4.13 4.19 1o6iB1 VAL 28 HB -0.04 0.04 0.16 -0.04 2.12 2.24 1o6iB1 VAL 28 HG13 -0.01 0.02 -0.09 -0.04 0.97 0.85 1o6iB1 VAL 28 HG23 -0.01 -0.03 -0.06 -0.04 0.95 0.80 1o6iB1 VAL 29 H -0.03 0.49 0.07 -0.55 8.24 8.21 1o6iB1 VAL 29 HA 0.02 0.18 0.83 -0.75 4.13 4.39 1o6iB1 VAL 29 HB -0.14 0.12 0.21 -0.04 2.12 2.27 1o6iB1 VAL 29 HG13 0.04 -0.05 -0.22 -0.04 0.97 0.70 1o6iB1 VAL 29 HG23 -0.06 -0.05 -0.10 -0.04 0.95 0.70 1o6iB1 PRO 30 HA 0.05 0.04 0.52 -0.51 4.44 4.55 1o6iB1 PRO 30 HB2 0.10 -0.03 0.03 -0.04 2.28 2.34 1o6iB1 PRO 30 HB3 0.05 -0.03 0.11 -0.04 2.02 2.11 1o6iB1 PRO 30 HG2 0.03 -0.02 0.01 -0.04 2.03 2.01 1o6iB1 PRO 30 HG3 0.02 0.22 -0.01 -0.04 2.03 2.22 1o6iB1 PRO 30 HD2 0.04 0.03 0.12 -0.04 3.68 3.83 1o6iB1 PRO 30 HD3 0.02 0.31 -0.31 -0.04 3.65 3.63 1o6iB1 PHE 31 H 0.17 0.07 -0.36 -0.55 8.34 7.67 1o6iB1 PHE 31 HA 0.08 0.29 1.01 -0.75 4.62 5.23 1o6iB1 PHE 31 HB2 0.06 0.01 -0.13 -0.04 3.15 3.04 1o6iB1 PHE 31 HB3 0.03 -0.05 0.14 -0.04 3.06 3.14 1o6iB1 PHE 31 HD2 0.09 0.02 -0.00 -0.04 7.28 7.34 1o6iB1 PHE 31 HE2 0.25 0.00 -0.14 -0.04 7.38 7.45 1o6iB1 PHE 31 HZ 0.18 0.01 -0.24 -0.04 7.32 7.24 1o6iB1 PRO 32 HA 0.25 0.11 0.52 -0.51 4.44 4.80 1o6iB1 PRO 32 HB2 -0.04 -0.11 0.06 -0.04 2.28 2.14 1o6iB1 PRO 32 HB3 -0.21 0.22 0.12 -0.04 2.02 2.11 1o6iB1 PRO 32 HG2 -0.11 -0.07 -0.02 -0.04 2.03 1.79 1o6iB1 PRO 32 HG3 -0.09 0.08 0.03 -0.04 2.03 2.01 1o6iB1 PRO 32 HD2 -0.06 0.16 0.05 -0.04 3.68 3.79 1o6iB1 PRO 32 HD3 -0.03 0.36 -0.17 -0.04 3.65 3.78 1o6iB1 VAL 33 H 0.26 0.17 0.12 -0.55 8.24 8.24 1o6iB1 VAL 33 HA -0.16 0.10 0.35 -0.75 4.13 3.66 1o6iB1 VAL 33 HB 0.01 -0.01 0.02 -0.04 2.12 2.09 1o6iB1 VAL 33 HG13 -0.11 0.02 -0.22 -0.04 0.97 0.62 1o6iB1 VAL 33 HG23 -0.29 0.02 0.04 -0.04 0.95 0.68 1o6iB1 SER 34 H -0.00 0.01 -0.34 -0.55 8.46 7.59 1o6iB1 SER 34 HA -0.01 0.18 0.32 -0.75 4.49 4.22 1o6iB1 SER 34 HB2 -0.02 0.03 0.04 -0.04 3.95 3.97 1o6iB1 SER 34 HB3 0.00 -0.01 0.05 -0.04 3.93 3.93 1o6iB1 ASN 35 H -0.22 0.43 -0.62 -0.55 8.53 7.58 1o6iB1 ASN 35 HA -0.04 0.06 0.48 -0.75 4.76 4.51 1o6iB1 ASN 35 HB2 -0.81 0.17 -0.03 -0.04 2.88 2.16 1o6iB1 ASN 35 HB3 0.04 -0.04 0.02 -0.04 2.79 2.76 1o6iB1 ASN 35 HD21 0.08 -0.01 0.06 -0.04 7.03 7.12 1o6iB1 ASN 35 HD22 0.28 -0.01 0.04 -0.04 7.74 8.00 1o6iB1 ILE 36 H -0.07 0.58 -0.34 -0.55 8.25 7.88 1o6iB1 ILE 36 HA 0.12 -0.00 0.67 -0.75 4.18 4.22 1o6iB1 ILE 36 HB 0.03 0.14 0.19 -0.04 1.89 2.22 1o6iB1 ILE 36 HG12 0.31 -0.05 -0.13 -0.04 1.49 1.58 1o6iB1 ILE 36 HG13 -0.02 -0.03 -0.05 -0.04 1.21 1.08 1o6iB1 ILE 36 HG23 0.12 -0.00 -0.13 -0.04 0.93 0.87 1o6iB1 ILE 36 HD13 0.15 -0.02 -0.05 -0.04 0.88 0.93 1o6iB1 THR 37 H 0.05 0.16 0.03 -0.55 8.28 7.97 1o6iB1 THR 37 HA -0.02 0.22 0.45 -0.75 4.39 4.29 1o6iB1 THR 37 HB -0.03 0.01 0.15 -0.04 4.32 4.41 1o6iB1 THR 37 HG23 0.01 0.07 0.01 -0.04 1.22 1.27 1o6iB1 PRO 38 HA -0.24 0.17 0.43 -0.51 4.44 4.29 1o6iB1 PRO 38 HB2 -0.22 -0.03 0.08 -0.04 2.28 2.07 1o6iB1 PRO 38 HB3 -0.63 0.12 0.09 -0.04 2.02 1.56 1o6iB1 PRO 38 HG2 -0.35 0.04 0.08 -0.04 2.03 1.76 1o6iB1 PRO 38 HG3 -1.01 0.11 0.06 -0.04 2.03 1.15 1o6iB1 PRO 38 HD2 -0.12 0.05 0.21 -0.04 3.68 3.78 1o6iB1 PRO 38 HD3 -0.12 0.19 0.18 -0.04 3.65 3.86 1o6iB1 ALA 39 H -0.05 0.08 -0.21 -0.55 8.40 7.68 1o6iB1 ALA 39 HA -0.00 0.15 0.36 -0.75 4.34 4.09 1o6iB1 ALA 39 HB3 -0.00 0.00 0.02 -0.04 1.41 1.39 1o6iB1 LYS 40 H 0.03 0.05 -0.28 -0.55 8.42 7.67 1o6iB1 LYS 40 HA 0.08 0.05 0.41 -0.75 4.32 4.11 1o6iB1 LYS 40 HB2 0.10 0.07 0.06 -0.04 1.87 2.06 1o6iB1 LYS 40 HB3 0.14 -0.02 -0.01 -0.04 1.79 1.86 1o6iB1 LYS 40 HG2 0.09 -0.00 0.00 -0.04 1.46 1.51 1o6iB1 LYS 40 HG3 0.06 -0.08 0.03 -0.04 1.46 1.43 1o6iB1 LYS 40 HD2 0.13 0.04 0.21 -0.04 1.69 2.03 1o6iB1 LYS 40 HD3 0.18 -0.08 0.00 -0.04 1.68 1.74 1o6iB1 LYS 40 HE2 0.08 -0.01 -0.28 -0.04 2.99 2.74 1o6iB1 LYS 40 HE3 0.07 -0.08 0.02 -0.04 2.99 2.96 1o6iB1 ALA 41 H 0.06 0.55 -0.24 -0.55 8.40 8.22 1o6iB1 ALA 41 HA 0.10 -0.03 0.30 -0.75 4.34 3.96 1o6iB1 ALA 41 HB3 0.12 0.04 -0.01 -0.04 1.41 1.52 1o6iB1 LYS 42 H 0.05 0.32 -0.40 -0.55 8.42 7.84 1o6iB1 LYS 42 HA 0.06 0.11 0.49 -0.75 4.32 4.23 1o6iB1 LYS 42 HB2 0.04 0.01 0.10 -0.04 1.87 1.98 1o6iB1 LYS 42 HB3 0.04 -0.07 0.05 -0.04 1.79 1.78 1o6iB1 LYS 42 HG2 0.06 0.17 0.11 -0.04 1.46 1.76 1o6iB1 LYS 42 HG3 0.06 0.10 0.03 -0.04 1.46 1.61 1o6iB1 LYS 42 HD2 0.02 -0.13 -0.04 -0.04 1.69 1.49 1o6iB1 LYS 42 HD3 0.03 -0.06 0.03 -0.04 1.68 1.64 1o6iB1 LYS 42 HE2 0.03 -0.12 0.02 -0.04 2.99 2.87 1o6iB1 LYS 42 HE3 0.06 0.27 0.12 -0.04 2.99 3.39 1o6iB1 GLN 43 H 0.07 0.21 -0.43 -0.55 8.47 7.77 1o6iB1 GLN 43 HA 0.07 0.08 0.55 -0.75 4.36 4.31 1o6iB1 GLN 43 HB2 0.09 0.08 0.10 -0.04 2.15 2.37 1o6iB1 GLN 43 HB3 0.08 -0.09 -0.02 -0.04 2.02 1.95 1o6iB1 GLN 43 HG2 0.02 -0.06 -0.01 -0.04 2.40 2.32 1o6iB1 GLN 43 HG3 0.04 0.11 -0.04 -0.04 2.39 2.45 1o6iB1 GLN 43 HE21 0.00 -0.09 -0.09 -0.04 6.97 6.75 1o6iB1 GLN 43 HE22 0.01 0.04 -0.06 -0.04 7.69 7.63 1o6iB1 LEU 44 H 0.09 0.31 -0.38 -0.55 8.37 7.85 1o6iB1 LEU 44 HA 0.14 0.08 0.82 -0.75 4.35 4.64 1o6iB1 LEU 44 HB2 0.10 0.12 -0.01 -0.04 1.64 1.81 1o6iB1 LEU 44 HB3 0.09 -0.03 -0.05 -0.04 1.64 1.61 1o6iB1 LEU 44 HG 0.19 -0.03 -0.20 -0.04 1.64 1.56 1o6iB1 LEU 44 HD13 0.16 -0.02 -0.16 -0.04 0.93 0.87 1o6iB1 LEU 44 HD23 0.19 -0.01 -0.04 -0.04 0.89 0.98 1o6iB1 THR 45 H 0.11 0.39 0.37 -0.55 8.28 8.61 1o6iB1 THR 45 HA 0.01 0.28 0.87 -0.75 4.39 4.79 1o6iB1 THR 45 HB 0.02 0.10 0.02 -0.04 4.32 4.42 1o6iB1 THR 45 HG23 0.06 0.05 -0.11 -0.04 1.22 1.18 1o6iB1 HIS 46 H 0.13 0.34 0.33 -0.55 8.41 8.67 1o6iB1 HIS 46 HA 0.02 0.34 0.94 -0.75 4.63 5.17 1o6iB1 HIS 46 HB2 -0.08 -0.16 -0.05 -0.04 3.26 2.93 1o6iB1 HIS 46 HB3 -0.04 -0.05 -0.15 -0.04 3.20 2.91 1o6iB1 HIS 46 HD2 0.05 -0.08 -0.17 -0.04 6.97 6.72 1o6iB1 HIS 46 HE1 0.10 0.08 -0.14 -0.04 7.75 7.75 1o6iB1 ILE 47 H 0.08 0.71 0.36 -0.55 8.25 8.86 1o6iB1 ILE 47 HA -0.02 0.26 0.99 -0.75 4.18 4.66 1o6iB1 ILE 47 HB 0.10 0.03 0.14 -0.04 1.89 2.12 1o6iB1 ILE 47 HG12 0.08 -0.04 -0.01 -0.04 1.49 1.49 1o6iB1 ILE 47 HG13 0.07 0.03 -0.30 -0.04 1.21 0.96 1o6iB1 ILE 47 HG23 0.14 -0.03 -0.19 -0.04 0.93 0.82 1o6iB1 ILE 47 HD13 0.08 0.00 -0.08 -0.04 0.88 0.84 1o6iB1 ASN 48 H -0.21 0.54 0.03 -0.55 8.53 8.35 1o6iB1 ASN 48 HA -0.09 0.18 0.65 -0.75 4.76 4.75 1o6iB1 ASN 48 HB2 -1.10 -0.08 -0.09 -0.04 2.88 1.57 1o6iB1 ASN 48 HB3 -0.63 -0.03 -0.22 -0.04 2.79 1.87 1o6iB1 ASN 48 HD21 -0.20 0.06 -0.29 -0.04 7.03 6.55 1o6iB1 ASN 48 HD22 -0.85 -0.07 -0.26 -0.04 7.74 6.51 1o6iB1 PHE 49 H 0.21 0.83 0.15 -0.55 8.34 8.98 1o6iB1 PHE 49 HA 0.19 0.12 0.59 -0.75 4.62 4.77 1o6iB1 PHE 49 HB2 0.28 0.04 0.09 -0.04 3.15 3.52 1o6iB1 PHE 49 HB3 0.12 0.05 0.22 -0.04 3.06 3.41 1o6iB1 PHE 49 HD2 0.13 -0.05 -0.14 -0.04 7.28 7.17 1o6iB1 PHE 49 HE2 0.09 -0.05 -0.16 -0.04 7.38 7.22 1o6iB1 PHE 49 HZ 0.48 -0.05 -0.08 -0.04 7.32 7.63 1o6iB1 SER 50 H -0.66 0.57 0.43 -0.55 8.46 8.26 1o6iB1 SER 50 HA -0.29 0.11 0.94 -0.75 4.49 4.50 1o6iB1 SER 50 HB2 -2.32 -0.05 -0.04 -0.04 3.95 1.50 1o6iB1 SER 50 HB3 -0.37 0.03 -0.27 -0.04 3.93 3.27 1o6iB1 PHE 51 H 0.27 0.15 0.21 -0.55 8.34 8.42 1o6iB1 PHE 51 HA 0.13 0.14 0.53 -0.75 4.62 4.66 1o6iB1 PHE 51 HB2 0.29 -0.10 0.11 -0.04 3.15 3.41 1o6iB1 PHE 51 HB3 0.33 0.25 0.08 -0.04 3.06 3.68 1o6iB1 PHE 51 HD2 0.15 0.04 -0.23 -0.04 7.28 7.20 1o6iB1 PHE 51 HE2 -0.09 -0.01 -0.15 -0.04 7.38 7.09 1o6iB1 PHE 51 HZ -0.33 -0.01 -0.08 -0.04 7.32 6.86 1o6iB1 LEU 52 H 0.25 0.72 0.39 -0.55 8.37 9.18 1o6iB1 LEU 52 HA -0.06 0.09 0.85 -0.75 4.35 4.47 1o6iB1 LEU 52 HB2 0.05 0.05 -0.04 -0.04 1.64 1.66 1o6iB1 LEU 52 HB3 -0.11 0.03 0.05 -0.04 1.64 1.57 1o6iB1 LEU 52 HG -1.03 -0.07 -0.05 -0.04 1.64 0.45 1o6iB1 LEU 52 HD13 -0.88 -0.00 -0.27 -0.04 0.93 -0.26 1o6iB1 LEU 52 HD23 -1.07 0.01 -0.18 -0.04 0.89 -0.39 1o6iB1 ASP 53 H -0.08 0.68 0.32 -0.55 8.40 8.77 1o6iB1 ASP 53 HA -0.03 0.04 0.79 -0.75 4.63 4.68 1o6iB1 ASP 53 HB2 -0.79 -0.03 -0.34 -0.04 2.71 1.51 1o6iB1 ASP 53 HB3 -0.31 0.08 -0.16 -0.04 2.70 2.27 1o6iB1 ILE 54 H -0.31 0.22 0.09 -0.55 8.25 7.70 1o6iB1 ILE 54 HA -0.15 0.27 0.71 -0.75 4.18 4.24 1o6iB1 ILE 54 HB -0.97 -0.06 -0.08 -0.04 1.89 0.74 1o6iB1 ILE 54 HG12 -0.14 0.06 -0.26 -0.04 1.49 1.10 1o6iB1 ILE 54 HG13 -0.64 -0.14 -0.37 -0.04 1.21 0.02 1o6iB1 ILE 54 HG23 -0.42 0.07 -0.33 -0.04 0.93 0.22 1o6iB1 ILE 54 HD13 -1.25 0.01 -0.18 -0.04 0.88 -0.58 1o6iB1 ASN 55 H -0.10 0.60 0.13 -0.55 8.53 8.62 1o6iB1 ASN 55 HA -0.11 0.20 0.63 -0.75 4.76 4.72 1o6iB1 ASN 55 HB2 -0.04 -0.08 0.16 -0.04 2.88 2.88 1o6iB1 ASN 55 HB3 -0.04 0.10 -0.02 -0.04 2.79 2.79 1o6iB1 ASN 55 HD21 0.01 0.06 -0.09 -0.04 7.03 6.97 1o6iB1 ASN 55 HD22 0.02 0.05 -0.06 -0.04 7.74 7.70 1o6iB1 SER 56 H -0.05 0.19 0.16 -0.55 8.46 8.20 1o6iB1 SER 56 HA -0.09 0.13 0.44 -0.75 4.49 4.22 1o6iB1 SER 56 HB2 -0.04 0.05 0.11 -0.04 3.95 4.03 1o6iB1 SER 56 HB3 -0.05 0.02 0.13 -0.04 3.93 3.99 1o6iB1 ASN 57 H -0.04 -0.00 -0.38 -0.55 8.53 7.57 1o6iB1 ASN 57 HA -0.03 0.18 0.58 -0.75 4.76 4.74 1o6iB1 ASN 57 HB2 -0.01 -0.03 0.02 -0.04 2.88 2.82 1o6iB1 ASN 57 HB3 -0.01 -0.03 -0.07 -0.04 2.79 2.64 1o6iB1 ASN 57 HD21 0.01 0.02 -0.01 -0.04 7.03 7.00 1o6iB1 ASN 57 HD22 0.01 -0.01 -0.05 -0.04 7.74 7.65 1o6iB1 LEU 58 H -0.09 0.37 -0.59 -0.55 8.37 7.52 1o6iB1 LEU 58 HA -0.16 0.10 0.21 -0.75 4.35 3.74 1o6iB1 LEU 58 HB2 -0.04 0.14 0.03 -0.04 1.64 1.73 1o6iB1 LEU 58 HB3 -0.12 -0.03 0.11 -0.04 1.64 1.56 1o6iB1 LEU 58 HG -0.07 0.03 -0.51 -0.04 1.64 1.06 1o6iB1 LEU 58 HD13 -0.07 -0.01 -0.22 -0.04 0.93 0.60 1o6iB1 LEU 58 HD23 -0.16 0.04 -0.04 -0.04 0.89 0.69 1o6iB1 GLU 59 H -0.02 -0.05 -0.21 -0.55 8.60 7.78 1o6iB1 GLU 59 HA 0.19 0.24 0.84 -0.75 4.29 4.81 1o6iB1 GLU 59 HB2 0.03 -0.12 -0.11 -0.04 2.09 1.85 1o6iB1 GLU 59 HB3 0.05 0.09 0.04 -0.04 1.99 2.13 1o6iB1 GLU 59 HG2 0.05 0.13 -0.13 -0.04 2.34 2.35 1o6iB1 GLU 59 HG3 0.03 0.12 -0.44 -0.04 2.34 2.00 1o6iB1 CYS 60 H 0.12 0.18 0.11 -0.55 8.50 8.37 1o6iB1 CYS 60 HA 0.09 0.20 0.61 -0.75 4.58 4.74 1o6iB1 CYS 60 HB2 0.07 0.01 0.03 -0.04 2.97 3.05 1o6iB1 CYS 60 HB3 0.03 0.02 -0.11 -0.04 2.97 2.87 1o6iB1 ALA 61 H -0.03 0.61 0.34 -0.55 8.40 8.78 1o6iB1 ALA 61 HA 0.05 0.11 0.52 -0.75 4.34 4.26 1o6iB1 ALA 61 HB3 0.05 0.01 -0.14 -0.04 1.41 1.29 1o6iB1 TRP 62 H 0.35 0.16 0.10 -0.55 7.97 8.03 1o6iB1 TRP 62 HA 0.05 0.06 0.58 -0.75 4.62 4.56 1o6iB1 TRP 62 HB2 -0.00 0.03 0.00 -0.04 3.23 3.21 1o6iB1 TRP 62 HB3 0.03 0.03 0.04 -0.04 3.23 3.29 1o6iB1 TRP 62 HD1 -0.16 -0.01 0.01 -0.04 7.22 7.02 1o6iB1 TRP 62 HE1 -1.87 0.08 -0.06 -0.04 10.20 8.30 1o6iB1 TRP 62 HE3 0.12 -0.05 0.03 -0.04 7.59 7.64 1o6iB1 TRP 62 HZ2 -0.57 0.08 -0.10 -0.04 7.44 6.82 1o6iB1 TRP 62 HZ3 0.38 0.00 -0.06 -0.04 7.13 7.41 1o6iB1 TRP 62 HH2 -0.45 0.05 -0.08 -0.04 7.19 6.68 1o6iB1 ASP 63 H 0.33 0.14 0.17 -0.55 8.40 8.50 1o6iB1 ASP 63 HA 0.11 0.10 0.44 -0.75 4.63 4.53 1o6iB1 ASP 63 HB2 0.32 0.07 0.15 -0.04 2.71 3.20 1o6iB1 ASP 63 HB3 0.30 -0.02 0.19 -0.04 2.70 3.14 1o6iB1 PRO 64 HA 0.09 0.13 0.38 -0.51 4.44 4.53 1o6iB1 PRO 64 HB2 0.06 0.01 0.01 -0.04 2.28 2.32 1o6iB1 PRO 64 HB3 0.05 0.05 0.11 -0.04 2.02 2.18 1o6iB1 PRO 64 HG2 0.04 0.02 0.08 -0.04 2.03 2.14 1o6iB1 PRO 64 HG3 0.05 0.07 0.10 -0.04 2.03 2.21 1o6iB1 PRO 64 HD2 0.09 0.05 0.19 -0.04 3.68 3.96 1o6iB1 PRO 64 HD3 0.06 0.14 0.24 -0.04 3.65 4.05 1o6iB1 ALA 65 H 0.11 0.00 -0.44 -0.55 8.40 7.52 1o6iB1 ALA 65 HA 0.06 0.15 0.43 -0.75 4.34 4.23 1o6iB1 ALA 65 HB3 0.08 -0.01 0.02 -0.04 1.41 1.46 1o6iB1 THR 66 H 0.11 0.48 -0.41 -0.55 8.28 7.92 1o6iB1 THR 66 HA 0.06 0.01 0.47 -0.75 4.39 4.18 1o6iB1 THR 66 HB 0.01 0.03 -0.05 -0.04 4.32 4.28 1o6iB1 THR 66 HG23 -0.15 0.02 -0.18 -0.04 1.22 0.87 1o6iB1 ASN 67 H -0.02 0.14 0.15 -0.55 8.53 8.26 1o6iB1 ASN 67 HA -0.04 0.10 0.56 -0.75 4.76 4.63 1o6iB1 ASN 67 HB2 -0.01 0.13 0.17 -0.04 2.88 3.13 1o6iB1 ASN 67 HB3 -0.03 -0.02 0.20 -0.04 2.79 2.90 1o6iB1 ASN 67 HD21 -0.02 0.01 0.05 -0.04 7.03 7.03 1o6iB1 ASN 67 HD22 -0.01 0.10 0.08 -0.04 7.74 7.88 1o6iB1 ASP 68 H -0.09 0.24 0.17 -0.55 8.40 8.17 1o6iB1 ASP 68 HA -0.35 0.08 0.28 -0.75 4.63 3.88 1o6iB1 ASP 68 HB2 -0.11 0.10 0.11 -0.04 2.71 2.77 1o6iB1 ASP 68 HB3 -0.09 -0.02 0.10 -0.04 2.70 2.65 1o6iB1 ALA 69 H -0.09 0.10 -0.08 -0.55 8.40 7.79 1o6iB1 ALA 69 HA -0.10 0.13 0.46 -0.75 4.34 4.07 1o6iB1 ALA 69 HB3 -0.06 0.02 0.05 -0.04 1.41 1.39 1o6iB1 LYS 70 H -0.09 0.07 -0.26 -0.55 8.42 7.59 1o6iB1 LYS 70 HA -0.06 0.07 0.41 -0.75 4.32 3.98 1o6iB1 LYS 70 HB2 -0.05 0.01 0.02 -0.04 1.87 1.80 1o6iB1 LYS 70 HB3 -0.01 0.24 0.02 -0.04 1.79 2.01 1o6iB1 LYS 70 HG2 -0.02 -0.16 0.05 -0.04 1.46 1.28 1o6iB1 LYS 70 HG3 0.01 0.13 0.09 -0.04 1.46 1.65 1o6iB1 LYS 70 HD2 0.00 -0.07 0.00 -0.04 1.69 1.59 1o6iB1 LYS 70 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 1o6iB1 LYS 70 HE2 0.07 0.09 -0.07 -0.04 2.99 3.04 1o6iB1 LYS 70 HE3 0.11 0.13 0.07 -0.04 2.99 3.25 1o6iB1 ALA 71 H -0.25 0.38 -0.31 -0.55 8.40 7.67 1o6iB1 ALA 71 HA -0.25 -0.01 0.39 -0.75 4.34 3.72 1o6iB1 ALA 71 HB3 -1.13 0.03 0.04 -0.04 1.41 0.31 1o6iB1 ARG 72 H -0.21 0.55 -0.05 -0.55 8.46 8.20 1o6iB1 ARG 72 HA -0.06 0.06 0.41 -0.75 4.34 4.00 1o6iB1 ARG 72 HB2 -0.12 0.06 0.19 -0.04 1.90 1.98 1o6iB1 ARG 72 HB3 -0.12 0.02 0.05 -0.04 1.80 1.71 1o6iB1 ARG 72 HG2 -0.13 0.05 0.05 -0.04 1.67 1.59 1o6iB1 ARG 72 HG3 -0.03 0.05 0.08 -0.04 1.67 1.73 1o6iB1 ARG 72 HD2 -0.13 -0.08 -0.02 -0.04 3.22 2.95 1o6iB1 ARG 72 HD3 -0.20 0.06 0.01 -0.04 3.22 3.05 1o6iB1 ASP 73 H -0.14 0.45 -0.28 -0.55 8.40 7.89 1o6iB1 ASP 73 HA -0.11 0.03 0.35 -0.75 4.63 4.15 1o6iB1 ASP 73 HB2 -0.07 0.00 0.08 -0.04 2.71 2.68 1o6iB1 ASP 73 HB3 -0.10 0.12 0.16 -0.04 2.70 2.84 1o6iB1 VAL 74 H -0.22 0.51 -0.11 -0.55 8.24 7.87 1o6iB1 VAL 74 HA -0.43 -0.03 0.42 -0.75 4.13 3.35 1o6iB1 VAL 74 HB -0.12 0.09 0.16 -0.04 2.12 2.22 1o6iB1 VAL 74 HG13 0.02 -0.03 -0.11 -0.04 0.97 0.81 1o6iB1 VAL 74 HG23 -0.70 0.03 0.06 -0.04 0.95 0.30 1o6iB1 VAL 75 H -0.21 0.59 -0.09 -0.55 8.24 7.99 1o6iB1 VAL 75 HA -0.23 -0.04 0.42 -0.75 4.13 3.52 1o6iB1 VAL 75 HB -0.23 0.14 0.16 -0.04 2.12 2.15 1o6iB1 VAL 75 HG13 -0.64 -0.00 -0.12 -0.04 0.97 0.16 1o6iB1 VAL 75 HG23 -0.32 0.01 0.01 -0.04 0.95 0.61 1o6iB1 ASN 76 H -0.16 0.67 -0.11 -0.55 8.53 8.39 1o6iB1 ASN 76 HA -0.12 0.07 0.43 -0.75 4.76 4.38 1o6iB1 ASN 76 HB2 -0.10 0.07 0.14 -0.04 2.88 2.94 1o6iB1 ASN 76 HB3 -0.08 -0.07 -0.01 -0.04 2.79 2.58 1o6iB1 ASN 76 HD21 -0.10 -0.05 -0.09 -0.04 7.03 6.74 1o6iB1 ASN 76 HD22 -0.09 -0.09 -0.07 -0.04 7.74 7.46 1o6iB1 ARG 77 H -0.13 0.46 -0.25 -0.55 8.46 7.99 1o6iB1 ARG 77 HA -0.05 0.01 0.46 -0.75 4.34 4.00 1o6iB1 ARG 77 HB2 -0.13 0.16 0.17 -0.04 1.90 2.05 1o6iB1 ARG 77 HB3 -0.05 -0.11 0.00 -0.04 1.80 1.61 1o6iB1 ARG 77 HG2 -0.01 -0.05 0.02 -0.04 1.67 1.58 1o6iB1 ARG 77 HG3 -0.08 0.28 0.10 -0.04 1.67 1.93 1o6iB1 ARG 77 HD2 -0.16 -0.03 -0.02 -0.04 3.22 2.96 1o6iB1 ARG 77 HD3 0.14 -0.13 -0.02 -0.04 3.22 3.16 1o6iB1 LEU 78 H -0.12 0.40 -0.22 -0.55 8.37 7.89 1o6iB1 LEU 78 HA -0.06 0.04 0.54 -0.75 4.35 4.11 1o6iB1 LEU 78 HB2 -0.05 0.17 0.20 -0.04 1.64 1.92 1o6iB1 LEU 78 HB3 0.02 -0.04 0.01 -0.04 1.64 1.59 1o6iB1 LEU 78 HG -0.23 0.02 0.02 -0.04 1.64 1.40 1o6iB1 LEU 78 HD13 0.07 -0.03 -0.05 -0.04 0.93 0.88 1o6iB1 LEU 78 HD23 -0.25 -0.01 -0.02 -0.04 0.89 0.56 1o6iB1 THR 79 H -0.08 0.64 0.05 -0.55 8.28 8.34 1o6iB1 THR 79 HA -0.01 0.05 0.38 -0.75 4.39 4.06 1o6iB1 THR 79 HB -0.04 0.01 0.11 -0.04 4.32 4.36 1o6iB1 THR 79 HG23 -0.08 0.05 0.03 -0.04 1.22 1.18 1o6iB1 ALA 80 H -0.06 0.44 -0.44 -0.55 8.40 7.79 1o6iB1 ALA 80 HA -0.07 0.03 0.44 -0.75 4.34 3.98 1o6iB1 ALA 80 HB3 -0.05 0.03 0.09 -0.04 1.41 1.44 1o6iB1 LEU 81 H -0.02 0.47 -0.48 -0.55 8.37 7.80 1o6iB1 LEU 81 HA 0.02 -0.01 0.33 -0.75 4.35 3.93 1o6iB1 LEU 81 HB2 0.03 0.18 0.03 -0.04 1.64 1.84 1o6iB1 LEU 81 HB3 0.10 -0.09 0.02 -0.04 1.64 1.63 1o6iB1 LEU 81 HG 0.01 0.22 0.16 -0.04 1.64 1.99 1o6iB1 LEU 81 HD13 0.03 -0.04 0.02 -0.04 0.93 0.90 1o6iB1 LEU 81 HD23 0.11 -0.02 -0.04 -0.04 0.89 0.90 1o6iB1 LYS 82 H -0.05 0.46 -0.54 -0.55 8.42 7.74 1o6iB1 LYS 82 HA -0.02 0.12 0.36 -0.75 4.32 4.03 1o6iB1 LYS 82 HB2 -0.04 0.16 0.08 -0.04 1.87 2.03 1o6iB1 LYS 82 HB3 -0.03 -0.01 0.02 -0.04 1.79 1.73 1o6iB1 LYS 82 HG2 -0.00 0.24 -0.02 -0.04 1.46 1.63 1o6iB1 LYS 82 HG3 -0.00 -0.12 -0.04 -0.04 1.46 1.26 1o6iB1 LYS 82 HD2 0.02 -0.16 0.03 -0.04 1.69 1.55 1o6iB1 LYS 82 HD3 -0.01 0.06 0.09 -0.04 1.68 1.79 1o6iB1 LYS 82 HE2 -0.01 -0.05 0.01 -0.04 2.99 2.89 1o6iB1 LYS 82 HE3 -0.00 0.18 0.05 -0.04 2.99 3.18 1o6iB1 ALA 83 H -0.20 0.46 -0.43 -0.55 8.40 7.69 1o6iB1 ALA 83 HA -0.11 0.05 0.36 -0.75 4.34 3.88 1o6iB1 ALA 83 HB3 -0.29 -0.02 0.07 -0.04 1.41 1.13 1o6iB1 HIS 84 H -0.24 0.48 -0.39 -0.55 8.41 7.72 1o6iB1 HIS 84 HA 0.01 0.10 0.70 -0.75 4.63 4.68 1o6iB1 HIS 84 HB2 0.01 0.15 0.02 -0.04 3.26 3.40 1o6iB1 HIS 84 HB3 0.01 -0.08 0.13 -0.04 3.20 3.22 1o6iB1 HIS 84 HD2 0.01 0.07 0.02 -0.04 6.97 7.03 1o6iB1 HIS 84 HE1 0.00 -0.05 -0.04 -0.04 7.75 7.62 1o6iB1 ASN 85 H 0.01 0.38 -0.41 -0.55 8.53 7.97 1o6iB1 ASN 85 HA 0.04 0.11 0.70 -0.75 4.76 4.85 1o6iB1 ASN 85 HB2 0.07 0.04 -0.38 -0.04 2.88 2.57 1o6iB1 ASN 85 HB3 0.05 -0.00 0.01 -0.04 2.79 2.80 1o6iB1 ASN 85 HD21 0.04 0.11 0.07 -0.04 7.03 7.21 1o6iB1 ASN 85 HD22 0.05 0.47 0.22 -0.04 7.74 8.44 1o6iB1 PRO 86 HA -0.01 0.18 0.48 -0.51 4.44 4.57 1o6iB1 PRO 86 HB2 -0.01 0.03 0.10 -0.04 2.28 2.36 1o6iB1 PRO 86 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 1o6iB1 PRO 86 HG2 0.01 0.04 0.01 -0.04 2.03 2.05 1o6iB1 PRO 86 HG3 0.01 -0.02 0.04 -0.04 2.03 2.02 1o6iB1 PRO 86 HD2 0.02 0.10 0.17 -0.04 3.68 3.93 1o6iB1 PRO 86 HD3 0.02 0.15 -0.01 -0.04 3.65 3.76 1o6iB1 SER 87 H 0.00 -0.01 -0.54 -0.55 8.46 7.36 1o6iB1 SER 87 HA -0.02 0.22 0.83 -0.75 4.49 4.77 1o6iB1 SER 87 HB2 0.00 0.02 -0.00 -0.04 3.95 3.93 1o6iB1 SER 87 HB3 -0.01 0.01 0.07 -0.04 3.93 3.95 1o6iB1 LEU 88 H -0.01 0.26 -0.08 -0.55 8.37 7.99 1o6iB1 LEU 88 HA -0.07 0.19 0.41 -0.75 4.35 4.12 1o6iB1 LEU 88 HB2 0.02 0.08 0.03 -0.04 1.64 1.73 1o6iB1 LEU 88 HB3 0.00 0.08 0.08 -0.04 1.64 1.76 1o6iB1 LEU 88 HG 0.02 -0.08 -0.50 -0.04 1.64 1.04 1o6iB1 LEU 88 HD13 0.03 0.01 -0.41 -0.04 0.93 0.52 1o6iB1 LEU 88 HD23 0.04 -0.01 -0.26 -0.04 0.89 0.62 1o6iB1 ARG 89 H -0.15 0.44 0.27 -0.55 8.46 8.47 1o6iB1 ARG 89 HA 0.00 0.23 0.92 -0.75 4.34 4.74 1o6iB1 ARG 89 HB2 -0.29 -0.04 0.12 -0.04 1.90 1.66 1o6iB1 ARG 89 HB3 0.05 -0.14 -0.16 -0.04 1.80 1.51 1o6iB1 ARG 89 HG2 -0.02 0.07 -0.06 -0.04 1.67 1.61 1o6iB1 ARG 89 HG3 -0.15 0.20 -0.20 -0.04 1.67 1.47 1o6iB1 ARG 89 HD2 -0.06 -0.09 -0.08 -0.04 3.22 2.95 1o6iB1 ARG 89 HD3 0.09 -0.10 -0.10 -0.04 3.22 3.07 1o6iB1 ILE 90 H 0.12 0.28 0.08 -0.55 8.25 8.17 1o6iB1 ILE 90 HA 0.15 0.13 0.97 -0.75 4.18 4.67 1o6iB1 ILE 90 HB 0.21 0.03 0.20 -0.04 1.89 2.29 1o6iB1 ILE 90 HG12 0.06 0.07 -0.14 -0.04 1.49 1.44 1o6iB1 ILE 90 HG13 0.05 -0.04 -0.40 -0.04 1.21 0.78 1o6iB1 ILE 90 HG23 0.31 -0.01 -0.05 -0.04 0.93 1.15 1o6iB1 ILE 90 HD13 0.07 0.01 -0.22 -0.04 0.88 0.70 1o6iB1 MET 91 H 0.13 0.47 0.14 -0.55 8.47 8.68 1o6iB1 MET 91 HA 0.14 0.12 0.62 -0.75 4.52 4.65 1o6iB1 MET 91 HB2 -0.01 -0.11 -0.14 -0.04 2.15 1.84 1o6iB1 MET 91 HB3 -0.04 -0.01 -0.23 -0.04 2.03 1.71 1o6iB1 MET 91 HG2 0.19 0.05 -0.23 -0.04 2.63 2.59 1o6iB1 MET 91 HG3 0.11 -0.05 -0.27 -0.04 2.56 2.32 1o6iB1 MET 91 HE3 0.04 -0.02 -0.47 -0.04 2.10 1.61 1o6iB1 PHE 92 H -0.28 0.46 0.29 -0.55 8.34 8.26 1o6iB1 PHE 92 HA -0.24 0.24 0.92 -0.75 4.62 4.78 1o6iB1 PHE 92 HB2 -0.69 -0.03 0.04 -0.04 3.15 2.43 1o6iB1 PHE 92 HB3 -2.59 0.05 -0.04 -0.04 3.06 0.44 1o6iB1 PHE 92 HD2 -0.42 0.02 -0.09 -0.04 7.28 6.74 1o6iB1 PHE 92 HE2 -0.09 -0.01 -0.09 -0.04 7.38 7.15 1o6iB1 PHE 92 HZ -0.09 0.07 0.04 -0.04 7.32 7.29 1o6iB1 SER 93 H 0.04 0.71 0.25 -0.55 8.46 8.91 1o6iB1 SER 93 HA -0.06 0.35 0.99 -0.75 4.49 5.02 1o6iB1 SER 93 HB2 0.12 -0.05 -0.02 -0.04 3.95 3.95 1o6iB1 SER 93 HB3 0.40 -0.06 -0.24 -0.04 3.93 3.99 1o6iB1 ILE 94 H 0.07 0.77 0.36 -0.55 8.25 8.90 1o6iB1 ILE 94 HA 0.23 0.12 0.68 -0.75 4.18 4.45 1o6iB1 ILE 94 HB 0.18 -0.04 0.13 -0.04 1.89 2.12 1o6iB1 ILE 94 HG12 0.21 -0.03 -0.17 -0.04 1.49 1.46 1o6iB1 ILE 94 HG13 -0.13 0.08 -0.10 -0.04 1.21 1.02 1o6iB1 ILE 94 HG23 0.17 -0.00 -0.34 -0.04 0.93 0.71 1o6iB1 ILE 94 HD13 0.12 0.01 -0.07 -0.04 0.88 0.90 1o6iB1 GLY 95 H 0.31 0.71 0.24 -0.55 8.43 9.14 1o6iB1 GLY 95 HA2 0.13 -0.04 0.27 -0.51 4.01 3.85 1o6iB1 GLY 95 HA3 0.04 0.16 0.89 -0.51 4.01 4.58 1o6iB1 GLY 96 H -0.22 0.71 0.21 -0.55 8.43 8.58 1o6iB1 GLY 96 HA2 -0.56 0.06 0.34 -0.51 4.01 3.33 1o6iB1 GLY 96 HA3 -1.59 0.13 0.74 -0.51 4.01 2.78 1o6iB1 TRP 97 H -0.26 0.17 0.10 -0.55 7.97 7.43 1o6iB1 TRP 97 HA -0.38 0.10 0.35 -0.75 4.62 3.94 1o6iB1 TRP 97 HB2 -0.37 0.05 0.11 -0.04 3.23 2.98 1o6iB1 TRP 97 HB3 -0.33 -0.04 0.13 -0.04 3.23 2.95 1o6iB1 TRP 97 HD1 -0.14 -0.01 -0.16 -0.04 7.22 6.87 1o6iB1 TRP 97 HE1 -0.12 0.05 -0.07 -0.04 10.20 10.02 1o6iB1 TRP 97 HE3 -0.45 -0.03 0.01 -0.04 7.59 7.08 1o6iB1 TRP 97 HZ2 -0.11 0.03 -0.01 -0.04 7.44 7.30 1o6iB1 TRP 97 HZ3 -0.71 0.02 -0.02 -0.04 7.13 6.38 1o6iB1 TRP 97 HH2 0.02 0.01 0.01 -0.04 7.19 7.18 1o6iB1 TYR 98 H -0.08 0.09 -0.09 -0.55 8.29 7.67 1o6iB1 TYR 98 HA -0.25 0.10 0.32 -0.75 4.56 3.98 1o6iB1 TYR 98 HB2 -0.16 0.03 0.09 -0.04 3.06 2.98 1o6iB1 TYR 98 HB3 -0.45 -0.02 0.07 -0.04 2.98 2.54 1o6iB1 TYR 98 HD2 -0.43 0.01 -0.05 -0.04 7.15 6.63 1o6iB1 TYR 98 HE2 0.04 0.03 -0.01 -0.04 6.85 6.87 1o6iB1 TYR 99 H -0.29 0.15 -0.34 -0.55 8.29 7.27 1o6iB1 TYR 99 HA -0.33 0.01 0.54 -0.75 4.56 4.03 1o6iB1 TYR 99 HB2 -0.19 0.11 -0.04 -0.04 3.06 2.91 1o6iB1 TYR 99 HB3 -0.04 -0.04 -0.05 -0.04 2.98 2.80 1o6iB1 TYR 99 HD2 0.00 0.14 0.03 -0.04 7.15 7.28 1o6iB1 TYR 99 HE2 0.26 0.04 -0.11 -0.04 6.85 7.00 1o6iB1 SER 100 H -0.41 0.48 -0.17 -0.55 8.46 7.82 1o6iB1 SER 100 HA -0.57 0.22 0.92 -0.75 4.49 4.30 1o6iB1 SER 100 HB2 -1.10 0.00 -0.09 -0.04 3.95 2.72 1o6iB1 SER 100 HB3 -0.54 0.00 0.05 -0.04 3.93 3.40 1o6iB1 ASN 101 H -0.79 0.47 0.03 -0.55 8.53 7.69 1o6iB1 ASN 101 HA -0.71 0.44 0.58 -0.75 4.76 4.32 1o6iB1 ASN 101 HB2 -2.02 -0.02 0.19 -0.04 2.88 0.99 1o6iB1 ASN 101 HB3 -2.69 0.04 0.19 -0.04 2.79 0.28 1o6iB1 ASN 101 HD21 -0.61 0.01 -0.13 -0.04 7.03 6.25 1o6iB1 ASN 101 HD22 -1.14 0.51 0.05 -0.04 7.74 7.11 1o6iB1 ASP 102 H -0.43 0.17 0.20 -0.55 8.40 7.79 1o6iB1 ASP 102 HA -1.27 0.09 0.34 -0.75 4.63 3.03 1o6iB1 ASP 102 HB2 -0.21 -0.05 0.12 -0.04 2.71 2.53 1o6iB1 ASP 102 HB3 -0.27 0.03 -0.01 -0.04 2.70 2.41 1o6iB1 LEU 103 H -0.37 0.02 -0.33 -0.55 8.37 7.14 1o6iB1 LEU 103 HA -0.19 0.21 0.75 -0.75 4.35 4.37 1o6iB1 LEU 103 HB2 -0.16 -0.03 -0.00 -0.04 1.64 1.40 1o6iB1 LEU 103 HB3 -0.11 0.03 0.13 -0.04 1.64 1.65 1o6iB1 LEU 103 HG -0.13 -0.11 -0.14 -0.04 1.64 1.21 1o6iB1 LEU 103 HD13 -0.04 0.00 -0.02 -0.04 0.93 0.84 1o6iB1 LEU 103 HD23 -0.09 0.04 -0.05 -0.04 0.89 0.76 1o6iB1 GLY 104 H -0.39 0.57 -0.45 -0.55 8.43 7.61 1o6iB1 GLY 104 HA2 -0.39 0.07 0.49 -0.51 4.01 3.68 1o6iB1 GLY 104 HA3 -0.43 0.06 0.13 -0.51 4.01 3.27 1o6iB1 VAL 105 H -0.43 0.24 0.25 -0.55 8.24 7.74 1o6iB1 VAL 105 HA -0.12 0.10 0.25 -0.75 4.13 3.61 1o6iB1 VAL 105 HB -0.03 -0.02 0.10 -0.04 2.12 2.13 1o6iB1 VAL 105 HG13 -0.15 0.01 0.10 -0.04 0.97 0.89 1o6iB1 VAL 105 HG23 -0.11 0.02 0.05 -0.04 0.95 0.87 1o6iB1 SER 106 H -0.11 0.44 -0.11 -0.55 8.46 8.13 1o6iB1 SER 106 HA -0.07 0.21 1.05 -0.75 4.49 4.93 1o6iB1 SER 106 HB2 0.05 0.04 0.04 -0.04 3.95 4.04 1o6iB1 SER 106 HB3 -0.07 0.06 0.19 -0.04 3.93 4.07 1o6iB1 HIS 107 H -0.06 0.46 -0.16 -0.55 8.41 8.11 1o6iB1 HIS 107 HA -0.31 0.00 0.27 -0.75 4.63 3.83 1o6iB1 HIS 107 HB2 -0.26 0.26 -0.03 -0.04 3.26 3.18 1o6iB1 HIS 107 HB3 -0.16 0.04 0.03 -0.04 3.20 3.07 1o6iB1 HIS 107 HD2 -0.06 0.00 -0.12 -0.04 6.97 6.74 1o6iB1 HIS 107 HE1 0.30 -0.02 -0.09 -0.04 7.75 7.90 1o6iB1 ALA 108 H -0.05 0.20 -0.22 -0.55 8.40 7.79 1o6iB1 ALA 108 HA -0.18 0.04 0.40 -0.75 4.34 3.84 1o6iB1 ALA 108 HB3 -0.06 0.03 0.03 -0.04 1.41 1.36 1o6iB1 ASN 109 H -0.16 0.37 -0.31 -0.55 8.53 7.88 1o6iB1 ASN 109 HA -0.23 0.03 0.34 -0.75 4.76 4.14 1o6iB1 ASN 109 HB2 -0.33 0.14 0.02 -0.04 2.88 2.66 1o6iB1 ASN 109 HB3 -0.31 0.02 -0.17 -0.04 2.79 2.29 1o6iB1 ASN 109 HD21 -0.10 -0.12 -0.07 -0.04 7.03 6.70 1o6iB1 ASN 109 HD22 -0.16 0.44 0.11 -0.04 7.74 8.09 1o6iB1 TYR 110 H -0.30 0.36 -0.25 -0.55 8.29 7.55 1o6iB1 TYR 110 HA -0.77 0.04 0.38 -0.75 4.56 3.45 1o6iB1 TYR 110 HB2 -1.51 0.19 0.11 -0.04 3.06 1.81 1o6iB1 TYR 110 HB3 -2.86 -0.04 -0.07 -0.04 2.98 -0.02 1o6iB1 TYR 110 HD2 -0.62 0.13 -0.11 -0.04 7.15 6.52 1o6iB1 TYR 110 HE2 -0.21 0.01 -0.23 -0.04 6.85 6.37 1o6iB1 VAL 111 H -0.55 0.44 -0.06 -0.55 8.24 7.51 1o6iB1 VAL 111 HA 0.07 0.01 0.34 -0.75 4.13 3.79 1o6iB1 VAL 111 HB -0.19 0.09 0.14 -0.04 2.12 2.12 1o6iB1 VAL 111 HG13 0.03 -0.02 -0.12 -0.04 0.97 0.82 1o6iB1 VAL 111 HG23 -0.20 0.02 0.00 -0.04 0.95 0.73 1o6iB1 ASN 112 H -0.21 0.59 -0.16 -0.55 8.53 8.21 1o6iB1 ASN 112 HA -0.06 0.03 0.47 -0.75 4.76 4.45 1o6iB1 ASN 112 HB2 -0.14 0.09 0.07 -0.04 2.88 2.86 1o6iB1 ASN 112 HB3 -0.08 -0.04 0.01 -0.04 2.79 2.63 1o6iB1 ASN 112 HD21 -0.06 -0.07 -0.02 -0.04 7.03 6.84 1o6iB1 ASN 112 HD22 -0.09 -0.00 -0.09 -0.04 7.74 7.51 1o6iB1 ALA 113 H -0.29 0.49 -0.26 -0.55 8.40 7.79 1o6iB1 ALA 113 HA -0.14 0.03 0.38 -0.75 4.34 3.86 1o6iB1 ALA 113 HB3 -0.52 0.00 0.07 -0.04 1.41 0.92 1o6iB1 VAL 114 H -0.09 0.36 -0.43 -0.55 8.24 7.53 1o6iB1 VAL 114 HA 0.05 0.17 0.59 -0.75 4.13 4.18 1o6iB1 VAL 114 HB 0.19 0.01 -0.36 -0.04 2.12 1.92 1o6iB1 VAL 114 HG13 0.22 0.01 -0.10 -0.04 0.97 1.06 1o6iB1 VAL 114 HG23 0.27 0.03 -0.08 -0.04 0.95 1.13 1o6iB1 LYS 115 H -0.01 0.34 -0.48 -0.55 8.42 7.71 1o6iB1 LYS 115 HA 0.04 0.05 0.30 -0.75 4.32 3.96 1o6iB1 LYS 115 HB2 -0.01 0.19 0.16 -0.04 1.87 2.17 1o6iB1 LYS 115 HB3 0.01 -0.08 -0.08 -0.04 1.79 1.60 1o6iB1 LYS 115 HG2 0.02 -0.05 0.03 -0.04 1.46 1.43 1o6iB1 LYS 115 HG3 0.00 0.22 0.09 -0.04 1.46 1.73 1o6iB1 LYS 115 HD2 -0.01 0.02 0.04 -0.04 1.69 1.69 1o6iB1 LYS 115 HD3 0.00 -0.05 -0.01 -0.04 1.68 1.59 1o6iB1 LYS 115 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 1o6iB1 LYS 115 HE3 -0.01 0.02 -0.13 -0.04 2.99 2.82 1o6iB1 THR 116 H 0.02 0.11 0.01 -0.55 8.28 7.87 1o6iB1 THR 116 HA 0.02 0.35 1.03 -0.75 4.39 5.03 1o6iB1 THR 116 HB 0.01 0.03 0.16 -0.04 4.32 4.48 1o6iB1 THR 116 HG23 0.01 0.03 -0.13 -0.04 1.22 1.08 1o6iB1 PRO 117 HA 0.03 0.15 0.42 -0.51 4.44 4.53 1o6iB1 PRO 117 HB2 0.02 -0.02 0.10 -0.04 2.28 2.34 1o6iB1 PRO 117 HB3 0.02 0.08 0.09 -0.04 2.02 2.17 1o6iB1 PRO 117 HG2 0.01 0.06 0.10 -0.04 2.03 2.16 1o6iB1 PRO 117 HG3 0.02 0.10 0.08 -0.04 2.03 2.19 1o6iB1 PRO 117 HD2 0.02 0.06 0.23 -0.04 3.68 3.95 1o6iB1 PRO 117 HD3 0.02 0.21 0.23 -0.04 3.65 4.07 1o6iB1 ALA 118 H 0.02 0.12 -0.13 -0.55 8.40 7.86 1o6iB1 ALA 118 HA 0.02 0.10 0.44 -0.75 4.34 4.15 1o6iB1 ALA 118 HB3 0.01 0.01 0.05 -0.04 1.41 1.45 1o6iB1 SER 119 H 0.02 0.01 -0.17 -0.55 8.46 7.77 1o6iB1 SER 119 HA 0.02 0.05 0.49 -0.75 4.49 4.31 1o6iB1 SER 119 HB2 -0.01 0.09 0.16 -0.04 3.95 4.16 1o6iB1 SER 119 HB3 -0.00 -0.09 0.13 -0.04 3.93 3.93 1o6iB1 ARG 120 H 0.05 0.54 -0.15 -0.55 8.46 8.35 1o6iB1 ARG 120 HA 0.16 0.09 0.46 -0.75 4.34 4.30 1o6iB1 ARG 120 HB2 0.06 0.05 0.09 -0.04 1.90 2.05 1o6iB1 ARG 120 HB3 0.08 -0.04 -0.03 -0.04 1.80 1.77 1o6iB1 ARG 120 HG2 0.10 -0.05 0.03 -0.04 1.67 1.71 1o6iB1 ARG 120 HG3 0.06 0.02 -0.16 -0.04 1.67 1.55 1o6iB1 ARG 120 HD2 0.07 -0.10 -0.34 -0.04 3.22 2.81 1o6iB1 ARG 120 HD3 0.08 0.23 0.03 -0.04 3.22 3.52 1o6iB1 ALA 121 H 0.04 0.52 -0.13 -0.55 8.40 8.28 1o6iB1 ALA 121 HA 0.02 0.02 0.49 -0.75 4.34 4.12 1o6iB1 ALA 121 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 1o6iB1 LYS 122 H 0.04 0.56 -0.05 -0.55 8.42 8.42 1o6iB1 LYS 122 HA 0.02 -0.03 0.41 -0.75 4.32 3.97 1o6iB1 LYS 122 HB2 0.02 -0.04 0.15 -0.04 1.87 1.96 1o6iB1 LYS 122 HB3 0.05 0.14 0.22 -0.04 1.79 2.16 1o6iB1 LYS 122 HG2 0.04 0.05 -0.19 -0.04 1.46 1.32 1o6iB1 LYS 122 HG3 0.02 -0.09 0.04 -0.04 1.46 1.39 1o6iB1 LYS 122 HD2 0.01 -0.07 0.00 -0.04 1.69 1.60 1o6iB1 LYS 122 HD3 0.02 0.08 0.00 -0.04 1.68 1.74 1o6iB1 LYS 122 HE2 0.01 0.11 -0.05 -0.04 2.99 3.02 1o6iB1 LYS 122 HE3 0.01 -0.07 -0.02 -0.04 2.99 2.87 1o6iB1 PHE 123 H 0.17 0.69 -0.05 -0.55 8.34 8.59 1o6iB1 PHE 123 HA -0.03 -0.03 0.56 -0.75 4.62 4.37 1o6iB1 PHE 123 HB2 -0.05 0.15 0.19 -0.04 3.15 3.39 1o6iB1 PHE 123 HB3 -0.02 0.09 0.22 -0.04 3.06 3.31 1o6iB1 PHE 123 HD2 -0.04 0.01 -0.05 -0.04 7.28 7.15 1o6iB1 PHE 123 HE2 -0.04 -0.03 -0.13 -0.04 7.38 7.13 1o6iB1 PHE 123 HZ -0.02 -0.04 -0.12 -0.04 7.32 7.09 1o6iB1 ALA 124 H 0.01 0.83 0.01 -0.55 8.40 8.70 1o6iB1 ALA 124 HA -0.44 -0.05 0.41 -0.75 4.34 3.51 1o6iB1 ALA 124 HB3 -0.06 0.02 0.05 -0.04 1.41 1.38 1o6iB1 GLN 125 H -0.05 0.71 -0.15 -0.55 8.47 8.43 1o6iB1 GLN 125 HA -0.05 0.00 0.48 -0.75 4.36 4.04 1o6iB1 GLN 125 HB2 -0.02 0.16 0.19 -0.04 2.15 2.44 1o6iB1 GLN 125 HB3 -0.02 -0.08 0.02 -0.04 2.02 1.90 1o6iB1 GLN 125 HG2 -0.02 -0.05 0.04 -0.04 2.40 2.33 1o6iB1 GLN 125 HG3 -0.02 0.01 0.07 -0.04 2.39 2.41 1o6iB1 GLN 125 HE21 0.00 -0.06 -0.07 -0.04 6.97 6.80 1o6iB1 GLN 125 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.63 1o6iB1 SER 126 H -0.08 0.54 -0.18 -0.55 8.46 8.20 1o6iB1 SER 126 HA -0.01 0.00 0.46 -0.75 4.49 4.18 1o6iB1 SER 126 HB2 0.02 0.00 0.17 -0.04 3.95 4.09 1o6iB1 SER 126 HB3 0.01 0.12 0.21 -0.04 3.93 4.23 1o6iB1 CYS 127 H -0.26 0.48 -0.14 -0.55 8.50 8.04 1o6iB1 CYS 127 HA 0.06 -0.05 0.44 -0.75 4.58 4.28 1o6iB1 CYS 127 HB2 -0.24 0.22 0.19 -0.04 2.97 3.10 1o6iB1 CYS 127 HB3 -0.08 -0.03 -0.00 -0.04 2.97 2.81 1o6iB1 VAL 128 H -0.07 0.50 -0.09 -0.55 8.24 8.03 1o6iB1 VAL 128 HA -0.02 0.04 0.42 -0.75 4.13 3.82 1o6iB1 VAL 128 HB -0.05 0.08 0.12 -0.04 2.12 2.24 1o6iB1 VAL 128 HG13 -0.10 -0.00 -0.05 -0.04 0.97 0.78 1o6iB1 VAL 128 HG23 -0.06 0.04 -0.01 -0.04 0.95 0.88 1o6iB1 ARG 129 H -0.02 0.51 -0.20 -0.55 8.46 8.20 1o6iB1 ARG 129 HA -0.01 0.03 0.40 -0.75 4.34 4.01 1o6iB1 ARG 129 HB2 -0.00 0.09 0.11 -0.04 1.90 2.06 1o6iB1 ARG 129 HB3 0.02 0.06 0.16 -0.04 1.80 1.99 1o6iB1 ARG 129 HG2 0.03 -0.03 -0.12 -0.04 1.67 1.50 1o6iB1 ARG 129 HG3 -0.00 -0.01 0.05 -0.04 1.67 1.66 1o6iB1 ARG 129 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.14 1o6iB1 ARG 129 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 1o6iB1 ILE 130 H 0.04 0.60 -0.09 -0.55 8.25 8.24 1o6iB1 ILE 130 HA 0.24 -0.02 0.40 -0.75 4.18 4.04 1o6iB1 ILE 130 HB -0.08 0.12 0.12 -0.04 1.89 2.01 1o6iB1 ILE 130 HG12 0.05 0.15 0.09 -0.04 1.49 1.74 1o6iB1 ILE 130 HG13 -0.02 -0.08 -0.15 -0.04 1.21 0.91 1o6iB1 ILE 130 HG23 -0.47 -0.03 -0.19 -0.04 0.93 0.19 1o6iB1 ILE 130 HD13 0.19 -0.03 -0.03 -0.04 0.88 0.97 1o6iB1 MET 131 H 0.07 0.56 -0.22 -0.55 8.47 8.33 1o6iB1 MET 131 HA 0.27 -0.09 0.34 -0.75 4.52 4.29 1o6iB1 MET 131 HB2 0.34 0.04 0.06 -0.04 2.15 2.55 1o6iB1 MET 131 HB3 0.03 0.11 0.13 -0.04 2.03 2.26 1o6iB1 MET 131 HG2 0.10 0.23 -0.26 -0.04 2.63 2.66 1o6iB1 MET 131 HG3 0.37 -0.16 -0.18 -0.04 2.56 2.56 1o6iB1 MET 131 HE3 -0.83 0.02 -0.07 -0.04 2.10 1.19 1o6iB1 LYS 132 H -0.00 0.61 -0.11 -0.55 8.42 8.36 1o6iB1 LYS 132 HA -0.02 0.12 0.49 -0.75 4.32 4.15 1o6iB1 LYS 132 HB2 -0.04 0.03 0.15 -0.04 1.87 1.97 1o6iB1 LYS 132 HB3 -0.04 -0.04 0.02 -0.04 1.79 1.68 1o6iB1 LYS 132 HG2 -0.14 0.07 0.05 -0.04 1.46 1.40 1o6iB1 LYS 132 HG3 -0.07 -0.06 0.01 -0.04 1.46 1.29 1o6iB1 LYS 132 HD2 -0.12 0.06 -0.06 -0.04 1.69 1.54 1o6iB1 LYS 132 HD3 -0.19 -0.01 -0.03 -0.04 1.68 1.42 1o6iB1 LYS 132 HE2 -0.01 -0.01 0.04 -0.04 2.99 2.97 1o6iB1 LYS 132 HE3 0.07 0.04 0.00 -0.04 2.99 3.07 1o6iB1 ASP 133 H 0.00 0.65 -0.07 -0.55 8.40 8.44 1o6iB1 ASP 133 HA -0.15 0.01 0.36 -0.75 4.63 4.09 1o6iB1 ASP 133 HB2 -0.06 0.07 0.14 -0.04 2.71 2.83 1o6iB1 ASP 133 HB3 -0.07 -0.02 0.13 -0.04 2.70 2.70 1o6iB1 TYR 134 H 0.10 0.51 -0.15 -0.55 8.29 8.21 1o6iB1 TYR 134 HA -0.16 0.10 0.75 -0.75 4.56 4.49 1o6iB1 TYR 134 HB2 -0.18 0.10 0.04 -0.04 3.06 2.98 1o6iB1 TYR 134 HB3 -0.44 -0.06 0.02 -0.04 2.98 2.46 1o6iB1 TYR 134 HD2 -0.00 0.15 0.03 -0.04 7.15 7.28 1o6iB1 TYR 134 HE2 -0.08 -0.03 -0.03 -0.04 6.85 6.67 1o6iB1 GLY 135 H -0.06 0.34 -0.15 -0.55 8.43 8.02 1o6iB1 GLY 135 HA2 -0.04 0.08 0.29 -0.51 4.01 3.82 1o6iB1 GLY 135 HA3 -0.14 0.06 0.62 -0.51 4.01 4.04 1o6iB1 PHE 136 H 0.09 0.22 0.15 -0.55 8.34 8.25 1o6iB1 PHE 136 HA 0.11 0.15 0.56 -0.75 4.62 4.68 1o6iB1 PHE 136 HB2 0.20 -0.06 0.13 -0.04 3.15 3.37 1o6iB1 PHE 136 HB3 0.32 -0.01 0.21 -0.04 3.06 3.54 1o6iB1 PHE 136 HD2 -0.10 0.11 -0.15 -0.04 7.28 7.10 1o6iB1 PHE 136 HE2 -0.26 -0.06 -0.10 -0.04 7.38 6.93 1o6iB1 PHE 136 HZ -0.43 -0.08 -0.10 -0.04 7.32 6.67 1o6iB1 ASP 137 H 0.35 0.65 0.32 -0.55 8.40 9.18 1o6iB1 ASP 137 HA 0.39 0.22 0.80 -0.75 4.63 5.29 1o6iB1 ASP 137 HB2 0.16 -0.16 -0.02 -0.04 2.71 2.64 1o6iB1 ASP 137 HB3 0.13 0.13 0.14 -0.04 2.70 3.05 1o6iB1 GLY 138 H 0.29 0.21 0.10 -0.55 8.43 8.49 1o6iB1 GLY 138 HA2 0.15 0.11 0.50 -0.51 4.01 4.26 1o6iB1 GLY 138 HA3 0.13 0.06 0.38 -0.51 4.01 4.07 1o6iB1 VAL 139 H -0.04 0.74 0.37 -0.55 8.24 8.76 1o6iB1 VAL 139 HA -0.78 0.12 0.94 -0.75 4.13 3.66 1o6iB1 VAL 139 HB -0.13 0.05 0.17 -0.04 2.12 2.17 1o6iB1 VAL 139 HG13 -0.32 -0.02 -0.14 -0.04 0.97 0.45 1o6iB1 VAL 139 HG23 -0.08 -0.00 -0.15 -0.04 0.95 0.68 1o6iB1 ASP 140 H -0.47 0.69 0.39 -0.55 8.40 8.46 1o6iB1 ASP 140 HA -0.04 0.30 0.90 -0.75 4.63 5.04 1o6iB1 ASP 140 HB2 -0.07 0.03 -0.23 -0.04 2.71 2.40 1o6iB1 ASP 140 HB3 -0.09 -0.01 -0.13 -0.04 2.70 2.42 1o6iB1 ILE 141 H 0.07 0.66 0.33 -0.55 8.25 8.76 1o6iB1 ILE 141 HA 0.16 0.13 1.11 -0.75 4.18 4.82 1o6iB1 ILE 141 HB 0.22 0.08 0.18 -0.04 1.89 2.33 1o6iB1 ILE 141 HG12 0.16 0.00 -0.10 -0.04 1.49 1.51 1o6iB1 ILE 141 HG13 0.05 0.00 -0.26 -0.04 1.21 0.95 1o6iB1 ILE 141 HG23 0.46 -0.06 -0.09 -0.04 0.93 1.20 1o6iB1 ILE 141 HD13 0.24 0.01 -0.08 -0.04 0.88 1.01 1o6iB1 ASP 142 H 0.21 0.84 0.19 -0.55 8.40 9.10 1o6iB1 ASP 142 HA 0.13 0.24 0.89 -0.75 4.63 5.13 1o6iB1 ASP 142 HB2 0.15 -0.09 -0.00 -0.04 2.71 2.72 1o6iB1 ASP 142 HB3 0.06 -0.04 0.04 -0.04 2.70 2.72 1o6iB1 TRP 143 H 0.24 0.29 -0.14 -0.55 7.97 7.80 1o6iB1 TRP 143 HA -0.44 0.02 0.55 -0.75 4.62 3.99 1o6iB1 TRP 143 HB2 -0.02 0.01 -0.02 -0.04 3.23 3.16 1o6iB1 TRP 143 HB3 -0.24 0.06 0.10 -0.04 3.23 3.11 1o6iB1 TRP 143 HD1 -0.41 -0.00 -0.41 -0.04 7.22 6.35 1o6iB1 TRP 143 HE1 -0.06 0.08 -0.33 -0.04 10.20 9.85 1o6iB1 TRP 143 HE3 0.06 0.02 -0.07 -0.04 7.59 7.56 1o6iB1 TRP 143 HZ2 -0.16 -0.01 -0.12 -0.04 7.44 7.11 1o6iB1 TRP 143 HZ3 0.07 0.07 -0.10 -0.04 7.13 7.13 1o6iB1 TRP 143 HH2 -0.08 0.04 -0.15 -0.04 7.19 6.95 1o6iB1 GLU 144 H -0.21 0.16 -0.11 -0.55 8.60 7.90 1o6iB1 GLU 144 HA -1.82 0.19 0.79 -0.75 4.29 2.70 1o6iB1 GLU 144 HB2 -0.40 -0.05 -0.01 -0.04 2.09 1.58 1o6iB1 GLU 144 HB3 -0.73 -0.01 -0.01 -0.04 1.99 1.20 1o6iB1 GLU 144 HG2 -0.69 0.10 -0.31 -0.04 2.34 1.40 1o6iB1 GLU 144 HG3 -0.35 0.08 -0.53 -0.04 2.34 1.50 1o6iB1 TYR 145 H 0.00 0.27 0.09 -0.55 8.29 8.11 1o6iB1 TYR 145 HA -0.40 0.40 -0.10 -0.75 4.56 3.71 1o6iB1 TYR 145 HB2 0.03 -0.01 -0.06 -0.04 3.06 2.98 1o6iB1 TYR 145 HB3 -0.06 0.15 -0.01 -0.04 2.98 3.02 1o6iB1 TYR 145 HD2 -0.19 0.10 -0.06 -0.04 7.15 6.97 1o6iB1 TYR 145 HE2 -0.46 0.03 -0.18 -0.04 6.85 6.19 1o6iB1 PRO 146 HA -0.87 0.05 0.37 -0.51 4.44 3.48 1o6iB1 PRO 146 HB2 -0.85 0.00 -0.22 -0.04 2.28 1.16 1o6iB1 PRO 146 HB3 -2.60 0.04 -0.04 -0.04 2.02 -0.62 1o6iB1 PRO 146 HG2 -0.96 0.03 -0.03 -0.04 2.03 1.02 1o6iB1 PRO 146 HG3 -2.58 0.08 -0.01 -0.04 2.03 -0.52 1o6iB1 PRO 146 HD2 -0.71 0.11 0.13 -0.04 3.68 3.17 1o6iB1 PRO 146 HD3 -1.65 0.13 0.06 -0.04 3.65 2.14 1o6iB1 GLN 147 H -0.11 0.15 0.18 -0.55 8.47 8.15 1o6iB1 GLN 147 HA -0.04 0.31 0.55 -0.75 4.36 4.43 1o6iB1 GLN 147 HB2 0.01 -0.02 0.22 -0.04 2.15 2.31 1o6iB1 GLN 147 HB3 0.03 0.12 -0.19 -0.04 2.02 1.94 1o6iB1 GLN 147 HG2 0.06 -0.02 -0.01 -0.04 2.40 2.39 1o6iB1 GLN 147 HG3 0.03 -0.06 -0.19 -0.04 2.39 2.13 1o6iB1 GLN 147 HE21 0.03 -0.00 -0.00 -0.04 6.97 6.96 1o6iB1 GLN 147 HE22 0.06 -0.01 -0.01 -0.04 7.69 7.69 1o6iB1 ALA 148 H -0.01 0.31 0.22 -0.55 8.40 8.37 1o6iB1 ALA 148 HA -0.00 0.13 0.43 -0.75 4.34 4.14 1o6iB1 ALA 148 HB3 0.01 0.05 0.06 -0.04 1.41 1.50 1o6iB1 ALA 149 H 0.02 0.15 0.23 -0.55 8.40 8.25 1o6iB1 ALA 149 HA 0.02 0.09 0.47 -0.75 4.34 4.16 1o6iB1 ALA 149 HB3 0.03 0.02 0.15 -0.04 1.41 1.56 1o6iB1 GLU 150 H 0.02 0.59 -0.27 -0.55 8.60 8.39 1o6iB1 GLU 150 HA 0.08 0.15 0.59 -0.75 4.29 4.36 1o6iB1 GLU 150 HB2 -0.09 -0.02 0.07 -0.04 2.09 2.00 1o6iB1 GLU 150 HB3 0.15 -0.01 0.06 -0.04 1.99 2.16 1o6iB1 GLU 150 HG2 0.17 0.04 0.01 -0.04 2.34 2.52 1o6iB1 GLU 150 HG3 0.08 -0.09 0.03 -0.04 2.34 2.32 1o6iB1 VAL 151 H -0.01 0.46 -0.28 -0.55 8.24 7.85 1o6iB1 VAL 151 HA -0.03 0.03 0.20 -0.75 4.13 3.58 1o6iB1 VAL 151 HB 0.02 0.07 0.02 -0.04 2.12 2.19 1o6iB1 VAL 151 HG13 0.08 0.00 -0.10 -0.04 0.97 0.91 1o6iB1 VAL 151 HG23 -0.04 0.01 -0.23 -0.04 0.95 0.66 1o6iB1 ASP 152 H 0.04 0.18 -0.21 -0.55 8.40 7.87 1o6iB1 ASP 152 HA 0.05 0.08 0.39 -0.75 4.63 4.39 1o6iB1 ASP 152 HB2 0.04 0.05 0.05 -0.04 2.71 2.81 1o6iB1 ASP 152 HB3 0.04 0.03 -0.02 -0.04 2.70 2.71 1o6iB1 GLY 153 H 0.08 0.15 -0.28 -0.55 8.43 7.84 1o6iB1 GLY 153 HA2 0.08 0.06 0.48 -0.51 4.01 4.12 1o6iB1 GLY 153 HA3 0.11 0.15 0.26 -0.51 4.01 4.02 1o6iB1 PHE 154 H 0.23 0.51 -0.12 -0.55 8.34 8.41 1o6iB1 PHE 154 HA 0.15 -0.01 0.41 -0.75 4.62 4.41 1o6iB1 PHE 154 HB2 -0.13 -0.02 0.04 -0.04 3.15 3.00 1o6iB1 PHE 154 HB3 -0.11 0.13 0.15 -0.04 3.06 3.18 1o6iB1 PHE 154 HD2 0.07 0.01 -0.04 -0.04 7.28 7.27 1o6iB1 PHE 154 HE2 -0.02 -0.03 -0.05 -0.04 7.38 7.24 1o6iB1 PHE 154 HZ -0.06 0.02 -0.02 -0.04 7.32 7.21 1o6iB1 ILE 155 H 0.11 0.63 -0.10 -0.55 8.25 8.34 1o6iB1 ILE 155 HA -0.18 0.06 0.39 -0.75 4.18 3.69 1o6iB1 ILE 155 HB 0.02 0.07 0.16 -0.04 1.89 2.10 1o6iB1 ILE 155 HG12 -0.00 0.03 -0.20 -0.04 1.49 1.28 1o6iB1 ILE 155 HG13 0.08 0.04 0.03 -0.04 1.21 1.32 1o6iB1 ILE 155 HG23 -0.02 0.03 -0.17 -0.04 0.93 0.73 1o6iB1 ILE 155 HD13 0.04 -0.03 -0.11 -0.04 0.88 0.74 1o6iB1 ALA 156 H 0.03 0.58 -0.14 -0.55 8.40 8.32 1o6iB1 ALA 156 HA -0.00 -0.00 0.37 -0.75 4.34 3.96 1o6iB1 ALA 156 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 1o6iB1 ALA 157 H 0.04 0.56 -0.28 -0.55 8.40 8.18 1o6iB1 ALA 157 HA 0.09 -0.02 0.48 -0.75 4.34 4.13 1o6iB1 ALA 157 HB3 0.20 0.02 0.09 -0.04 1.41 1.68 1o6iB1 LEU 158 H -0.13 0.60 -0.06 -0.55 8.37 8.24 1o6iB1 LEU 158 HA -0.08 -0.04 0.46 -0.75 4.35 3.93 1o6iB1 LEU 158 HB2 -0.21 0.18 0.19 -0.04 1.64 1.75 1o6iB1 LEU 158 HB3 -0.16 0.02 -0.02 -0.04 1.64 1.44 1o6iB1 LEU 158 HG -0.69 0.10 0.04 -0.04 1.64 1.05 1o6iB1 LEU 158 HD13 -0.66 0.00 -0.04 -0.04 0.93 0.19 1o6iB1 LEU 158 HD23 -0.17 -0.03 -0.05 -0.04 0.89 0.60 1o6iB1 GLN 159 H -0.05 0.58 -0.10 -0.55 8.47 8.34 1o6iB1 GLN 159 HA -0.03 0.06 0.42 -0.75 4.36 4.06 1o6iB1 GLN 159 HB2 -0.01 0.08 0.14 -0.04 2.15 2.32 1o6iB1 GLN 159 HB3 -0.01 -0.07 0.03 -0.04 2.02 1.93 1o6iB1 GLN 159 HG2 -0.02 -0.00 0.02 -0.04 2.40 2.35 1o6iB1 GLN 159 HG3 -0.04 0.21 0.06 -0.04 2.39 2.58 1o6iB1 GLN 159 HE21 -0.00 -0.07 -0.05 -0.04 6.97 6.80 1o6iB1 GLN 159 HE22 -0.01 0.09 -0.02 -0.04 7.69 7.70 1o6iB1 GLU 160 H -0.01 0.49 -0.25 -0.55 8.60 8.29 1o6iB1 GLU 160 HA -0.01 -0.01 0.42 -0.75 4.29 3.94 1o6iB1 GLU 160 HB2 0.02 0.06 0.11 -0.04 2.09 2.24 1o6iB1 GLU 160 HB3 0.02 0.11 0.14 -0.04 1.99 2.22 1o6iB1 GLU 160 HG2 0.02 -0.04 -0.12 -0.04 2.34 2.15 1o6iB1 GLU 160 HG3 -0.01 -0.03 -0.14 -0.04 2.34 2.11 1o6iB1 ILE 161 H -0.02 0.63 -0.04 -0.55 8.25 8.27 1o6iB1 ILE 161 HA -0.06 -0.04 0.46 -0.75 4.18 3.79 1o6iB1 ILE 161 HB -0.05 0.16 0.17 -0.04 1.89 2.12 1o6iB1 ILE 161 HG12 -0.20 -0.08 0.11 -0.04 1.49 1.27 1o6iB1 ILE 161 HG13 -0.07 0.13 0.13 -0.04 1.21 1.37 1o6iB1 ILE 161 HG23 -0.07 -0.02 -0.10 -0.04 0.93 0.70 1o6iB1 ILE 161 HD13 -0.08 -0.03 -0.07 -0.04 0.88 0.66 1o6iB1 ARG 162 H -0.03 0.59 -0.24 -0.55 8.46 8.23 1o6iB1 ARG 162 HA -0.01 0.01 0.35 -0.75 4.34 3.94 1o6iB1 ARG 162 HB2 -0.03 0.13 0.15 -0.04 1.90 2.12 1o6iB1 ARG 162 HB3 -0.02 0.10 0.23 -0.04 1.80 2.06 1o6iB1 ARG 162 HG2 -0.02 0.02 0.03 -0.04 1.67 1.66 1o6iB1 ARG 162 HG3 -0.01 -0.07 -0.25 -0.04 1.67 1.30 1o6iB1 ARG 162 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.11 1o6iB1 ARG 162 HD3 0.00 -0.15 0.10 -0.04 3.22 3.13 1o6iB1 THR 163 H -0.01 0.56 -0.08 -0.55 8.28 8.20 1o6iB1 THR 163 HA 0.00 0.01 0.47 -0.75 4.39 4.11 1o6iB1 THR 163 HB -0.01 0.12 0.20 -0.04 4.32 4.58 1o6iB1 THR 163 HG23 0.00 -0.03 -0.07 -0.04 1.22 1.07 1o6iB1 LEU 164 H -0.01 0.61 -0.11 -0.55 8.37 8.32 1o6iB1 LEU 164 HA -0.00 -0.02 0.43 -0.75 4.35 4.00 1o6iB1 LEU 164 HB2 -0.04 0.11 0.12 -0.04 1.64 1.80 1o6iB1 LEU 164 HB3 -0.03 -0.08 0.04 -0.04 1.64 1.53 1o6iB1 LEU 164 HG -0.02 0.23 0.05 -0.04 1.64 1.86 1o6iB1 LEU 164 HD13 -0.04 -0.03 -0.17 -0.04 0.93 0.66 1o6iB1 LEU 164 HD23 -0.01 -0.03 -0.02 -0.04 0.89 0.79 1o6iB1 LEU 165 H -0.00 0.69 -0.11 -0.55 8.37 8.41 1o6iB1 LEU 165 HA 0.01 -0.02 0.49 -0.75 4.35 4.08 1o6iB1 LEU 165 HB2 0.03 0.13 0.09 -0.04 1.64 1.85 1o6iB1 LEU 165 HB3 0.12 0.01 -0.10 -0.04 1.64 1.62 1o6iB1 LEU 165 HG -0.02 0.12 -0.01 -0.04 1.64 1.69 1o6iB1 LEU 165 HD13 0.01 -0.01 -0.23 -0.04 0.93 0.66 1o6iB1 LEU 165 HD23 -0.04 -0.04 -0.07 -0.04 0.89 0.70 1o6iB1 ASN 166 H 0.03 0.70 -0.06 -0.55 8.53 8.66 1o6iB1 ASN 166 HA 0.06 0.04 0.46 -0.75 4.76 4.57 1o6iB1 ASN 166 HB2 0.02 0.12 0.21 -0.04 2.88 3.18 1o6iB1 ASN 166 HB3 0.02 -0.09 0.04 -0.04 2.79 2.72 1o6iB1 ASN 166 HD21 0.00 0.03 -0.01 -0.04 7.03 7.02 1o6iB1 ASN 166 HD22 0.00 -0.07 -0.00 -0.04 7.74 7.63 1o6iB1 GLN 167 H 0.03 0.52 -0.18 -0.55 8.47 8.29 1o6iB1 GLN 167 HA 0.03 0.00 0.48 -0.75 4.36 4.12 1o6iB1 GLN 167 HB2 0.01 0.02 0.12 -0.04 2.15 2.26 1o6iB1 GLN 167 HB3 0.01 0.12 0.15 -0.04 2.02 2.27 1o6iB1 GLN 167 HG2 0.01 -0.03 0.00 -0.04 2.40 2.34 1o6iB1 GLN 167 HG3 0.02 -0.01 -0.14 -0.04 2.39 2.21 1o6iB1 GLN 167 HE21 0.01 -0.02 0.02 -0.04 6.97 6.94 1o6iB1 GLN 167 HE22 0.01 0.03 0.02 -0.04 7.69 7.72 1o6iB1 GLN 168 H 0.06 0.54 -0.17 -0.55 8.47 8.34 1o6iB1 GLN 168 HA 0.07 -0.04 0.40 -0.75 4.36 4.03 1o6iB1 GLN 168 HB2 -0.02 0.12 0.18 -0.04 2.15 2.39 1o6iB1 GLN 168 HB3 0.06 0.11 0.13 -0.04 2.02 2.27 1o6iB1 GLN 168 HG2 -0.29 0.00 0.00 -0.04 2.40 2.08 1o6iB1 GLN 168 HG3 0.06 -0.01 -0.02 -0.04 2.39 2.37 1o6iB1 GLN 168 HE21 0.00 -0.03 -0.01 -0.04 6.97 6.89 1o6iB1 GLN 168 HE22 0.04 0.03 0.00 -0.04 7.69 7.71 1o6iB1 THR 169 H 0.20 0.59 -0.22 -0.55 8.28 8.30 1o6iB1 THR 169 HA 0.04 0.02 0.35 -0.75 4.39 4.04 1o6iB1 THR 169 HB 0.06 0.21 0.18 -0.04 4.32 4.72 1o6iB1 THR 169 HG23 -0.06 0.00 -0.30 -0.04 1.22 0.83 1o6iB1 ILE 170 H 0.05 0.45 -0.18 -0.55 8.25 8.02 1o6iB1 ILE 170 HA 0.01 -0.02 0.42 -0.75 4.18 3.84 1o6iB1 ILE 170 HB 0.03 0.10 0.19 -0.04 1.89 2.16 1o6iB1 ILE 170 HG12 0.01 -0.06 0.04 -0.04 1.49 1.44 1o6iB1 ILE 170 HG13 0.02 0.06 0.07 -0.04 1.21 1.32 1o6iB1 ILE 170 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.79 1o6iB1 ILE 170 HD13 0.01 -0.01 0.00 -0.04 0.88 0.84 1o6iB1 THR 171 H 0.05 0.65 -0.01 -0.55 8.28 8.42 1o6iB1 THR 171 HA 0.02 -0.03 0.40 -0.75 4.39 4.03 1o6iB1 THR 171 HB 0.06 0.09 0.17 -0.04 4.32 4.60 1o6iB1 THR 171 HG23 0.02 -0.03 -0.07 -0.04 1.22 1.10 1o6iB1 ASP 172 H 0.10 0.62 -0.23 -0.55 8.40 8.33 1o6iB1 ASP 172 HA 0.05 0.08 0.59 -0.75 4.63 4.59 1o6iB1 ASP 172 HB2 0.19 0.08 0.08 -0.04 2.71 3.02 1o6iB1 ASP 172 HB3 0.11 -0.03 0.10 -0.04 2.70 2.83 1o6iB1 GLY 173 H 0.02 0.40 -0.40 -0.55 8.43 7.90 1o6iB1 GLY 173 HA2 -0.01 -0.03 0.36 -0.51 4.01 3.82 1o6iB1 GLY 173 HA3 -0.00 0.01 0.45 -0.51 4.01 3.95 1o6iB1 ARG 174 H -0.04 0.62 -0.08 -0.55 8.46 8.40 1o6iB1 ARG 174 HA -0.09 0.17 0.59 -0.75 4.34 4.25 1o6iB1 ARG 174 HB2 -0.28 -0.03 0.08 -0.04 1.90 1.62 1o6iB1 ARG 174 HB3 -0.39 0.10 0.02 -0.04 1.80 1.48 1o6iB1 ARG 174 HG2 -0.07 0.11 -0.23 -0.04 1.67 1.44 1o6iB1 ARG 174 HG3 -0.31 -0.03 -0.04 -0.04 1.67 1.26 1o6iB1 ARG 174 HD2 -0.13 -0.06 -0.02 -0.04 3.22 2.97 1o6iB1 ARG 174 HD3 -0.07 -0.02 -0.04 -0.04 3.22 3.05 1o6iB1 GLN 175 H -0.04 0.15 -0.48 -0.55 8.47 7.55 1o6iB1 GLN 175 HA -0.05 0.07 0.29 -0.75 4.36 3.91 1o6iB1 GLN 175 HB2 -0.02 0.00 0.00 -0.04 2.15 2.09 1o6iB1 GLN 175 HB3 -0.02 0.02 0.01 -0.04 2.02 1.99 1o6iB1 GLN 175 HG2 -0.01 -0.01 -0.01 -0.04 2.40 2.32 1o6iB1 GLN 175 HG3 -0.02 0.00 -0.06 -0.04 2.39 2.27 1o6iB1 GLN 175 HE21 -0.00 0.05 0.05 -0.04 6.97 7.02 1o6iB1 GLN 175 HE22 -0.00 -0.03 0.00 -0.04 7.69 7.62 1o6iB1 ALA 176 H -0.05 0.09 -0.37 -0.55 8.40 7.53 1o6iB1 ALA 176 HA -0.03 0.07 0.50 -0.75 4.34 4.13 1o6iB1 ALA 176 HB3 -0.03 -0.01 0.04 -0.04 1.41 1.38 1o6iB1 LEU 177 H -0.09 0.39 -0.49 -0.55 8.37 7.63 1o6iB1 LEU 177 HA -0.05 0.11 0.52 -0.75 4.35 4.18 1o6iB1 LEU 177 HB2 -0.05 0.02 -0.19 -0.04 1.64 1.38 1o6iB1 LEU 177 HB3 -0.09 -0.10 0.11 -0.04 1.64 1.52 1o6iB1 LEU 177 HG -0.06 -0.01 -0.03 -0.04 1.64 1.50 1o6iB1 LEU 177 HD13 -0.04 0.06 0.05 -0.04 0.93 0.95 1o6iB1 LEU 177 HD23 -0.04 0.02 -0.07 -0.04 0.89 0.77 1o6iB1 PRO 178 HA -0.22 -0.07 0.41 -0.51 4.44 4.05 1o6iB1 PRO 178 HB2 -0.02 0.04 -0.08 -0.04 2.28 2.19 1o6iB1 PRO 178 HB3 -0.03 -0.07 0.06 -0.04 2.02 1.93 1o6iB1 PRO 178 HG2 -0.03 -0.02 0.03 -0.04 2.03 1.98 1o6iB1 PRO 178 HG3 -0.05 0.03 0.08 -0.04 2.03 2.05 1o6iB1 PRO 178 HD2 -0.03 0.07 0.02 -0.04 3.68 3.70 1o6iB1 PRO 178 HD3 -0.05 0.19 -0.28 -0.04 3.65 3.46 1o6iB1 TYR 179 H -0.20 -0.02 0.16 -0.55 8.29 7.68 1o6iB1 TYR 179 HA 0.05 0.36 0.57 -0.75 4.56 4.78 1o6iB1 TYR 179 HB2 0.03 -0.05 0.07 -0.04 3.06 3.07 1o6iB1 TYR 179 HB3 0.05 -0.06 -0.02 -0.04 2.98 2.91 1o6iB1 TYR 179 HD2 0.05 0.05 -0.05 -0.04 7.15 7.15 1o6iB1 TYR 179 HE2 0.04 0.08 -0.18 -0.04 6.85 6.74 1o6iB1 GLN 180 H 0.18 0.27 0.41 -0.55 8.47 8.78 1o6iB1 GLN 180 HA 0.07 0.26 0.95 -0.75 4.36 4.88 1o6iB1 GLN 180 HB2 0.16 -0.03 0.00 -0.04 2.15 2.24 1o6iB1 GLN 180 HB3 0.11 -0.11 -0.02 -0.04 2.02 1.96 1o6iB1 GLN 180 HG2 0.05 0.02 -0.12 -0.04 2.40 2.31 1o6iB1 GLN 180 HG3 0.09 0.31 -0.24 -0.04 2.39 2.51 1o6iB1 GLN 180 HE21 0.25 -0.00 -0.07 -0.04 6.97 7.11 1o6iB1 GLN 180 HE22 0.06 0.03 -0.07 -0.04 7.69 7.68 1o6iB1 LEU 181 H 0.02 0.26 0.22 -0.55 8.37 8.32 1o6iB1 LEU 181 HA -0.02 0.27 1.01 -0.75 4.35 4.87 1o6iB1 LEU 181 HB2 -0.01 -0.02 -0.07 -0.04 1.64 1.50 1o6iB1 LEU 181 HB3 -0.02 0.14 0.18 -0.04 1.64 1.90 1o6iB1 LEU 181 HG -0.03 -0.02 -0.28 -0.04 1.64 1.27 1o6iB1 LEU 181 HD13 -0.05 0.01 0.03 -0.04 0.93 0.87 1o6iB1 LEU 181 HD23 -0.05 0.02 -0.08 -0.04 0.89 0.75 1o6iB1 THR 182 H -0.01 0.55 0.43 -0.55 8.28 8.70 1o6iB1 THR 182 HA 0.04 0.29 0.99 -0.75 4.39 4.95 1o6iB1 THR 182 HB 0.08 0.06 0.07 -0.04 4.32 4.49 1o6iB1 THR 182 HG23 0.11 -0.03 -0.24 -0.04 1.22 1.02 1o6iB1 ILE 183 H 0.08 0.47 0.35 -0.55 8.25 8.61 1o6iB1 ILE 183 HA 0.12 0.04 0.76 -0.75 4.18 4.34 1o6iB1 ILE 183 HB 0.19 0.11 0.19 -0.04 1.89 2.34 1o6iB1 ILE 183 HG12 0.09 0.07 -0.02 -0.04 1.49 1.58 1o6iB1 ILE 183 HG13 0.13 -0.13 -0.51 -0.04 1.21 0.65 1o6iB1 ILE 183 HG23 0.08 -0.02 -0.10 -0.04 0.93 0.86 1o6iB1 ILE 183 HD13 0.12 0.01 -0.14 -0.04 0.88 0.83 1o6iB1 ALA 184 H 0.16 0.35 0.19 -0.55 8.40 8.56 1o6iB1 ALA 184 HA 0.16 0.25 0.81 -0.75 4.34 4.80 1o6iB1 ALA 184 HB3 0.17 -0.04 -0.02 -0.04 1.41 1.48 1o6iB1 GLY 185 H 0.14 0.63 0.02 -0.55 8.43 8.67 1o6iB1 GLY 185 HA2 0.27 0.17 0.82 -0.51 4.01 4.76 1o6iB1 GLY 185 HA3 0.23 0.09 0.13 -0.51 4.01 3.95 1o6iB1 ALA 186 H 0.21 0.15 0.06 -0.55 8.40 8.27 1o6iB1 ALA 186 HA -0.05 0.04 0.39 -0.75 4.34 3.95 1o6iB1 ALA 186 HB3 -0.47 0.00 -0.03 -0.04 1.41 0.86 1o6iB1 GLY 187 H -0.04 0.18 0.14 -0.55 8.43 8.17 1o6iB1 GLY 187 HA2 0.01 0.21 0.58 -0.51 4.01 4.30 1o6iB1 GLY 187 HA3 -0.06 0.13 -0.21 -0.51 4.01 3.36 1o6iB1 GLY 188 H -0.02 0.07 -0.07 -0.55 8.43 7.87 1o6iB1 GLY 188 HA2 0.00 0.25 0.73 -0.51 4.01 4.48 1o6iB1 GLY 188 HA3 0.04 0.05 0.23 -0.51 4.01 3.82 1o6iB1 ALA 189 H -0.06 0.25 0.07 -0.55 8.40 8.11 1o6iB1 ALA 189 HA -0.30 0.12 0.16 -0.75 4.34 3.57 1o6iB1 ALA 189 HB3 -0.40 0.02 0.04 -0.04 1.41 1.04 1o6iB1 PHE 190 H -0.19 0.12 -0.23 -0.55 8.34 7.48 1o6iB1 PHE 190 HA -0.17 0.09 0.35 -0.75 4.62 4.13 1o6iB1 PHE 190 HB2 -0.27 -0.04 0.06 -0.04 3.15 2.86 1o6iB1 PHE 190 HB3 -0.35 0.08 -0.03 -0.04 3.06 2.72 1o6iB1 PHE 190 HD2 -0.11 0.01 0.00 -0.04 7.28 7.14 1o6iB1 PHE 190 HE2 -0.06 0.02 -0.00 -0.04 7.38 7.31 1o6iB1 PHE 190 HZ 0.32 -0.08 0.08 -0.04 7.32 7.60 1o6iB1 PHE 191 H 0.04 0.10 -0.09 -0.55 8.34 7.84 1o6iB1 PHE 191 HA -0.08 0.16 0.59 -0.75 4.62 4.53 1o6iB1 PHE 191 HB2 -0.26 -0.04 0.08 -0.04 3.15 2.90 1o6iB1 PHE 191 HB3 -0.72 0.02 -0.04 -0.04 3.06 2.28 1o6iB1 PHE 191 HD2 0.09 0.01 -0.01 -0.04 7.28 7.33 1o6iB1 PHE 191 HE2 0.01 0.02 -0.03 -0.04 7.38 7.34 1o6iB1 PHE 191 HZ 0.23 0.01 -0.02 -0.04 7.32 7.49 1o6iB1 LEU 192 H -0.17 0.41 -0.19 -0.55 8.37 7.88 1o6iB1 LEU 192 HA -0.65 0.03 0.35 -0.75 4.35 3.32 1o6iB1 LEU 192 HB2 -0.19 0.02 -0.16 -0.04 1.64 1.27 1o6iB1 LEU 192 HB3 -0.32 -0.04 -0.09 -0.04 1.64 1.15 1o6iB1 LEU 192 HG -0.32 -0.04 -0.26 -0.04 1.64 0.98 1o6iB1 LEU 192 HD13 -0.36 0.02 -0.05 -0.04 0.93 0.50 1o6iB1 LEU 192 HD23 -0.21 0.02 -0.22 -0.04 0.89 0.44 1o6iB1 SER 193 H -0.29 0.53 -0.40 -0.55 8.46 7.76 1o6iB1 SER 193 HA -0.30 -0.03 0.27 -0.75 4.49 3.67 1o6iB1 SER 193 HB2 -0.23 -0.01 -0.06 -0.04 3.95 3.61 1o6iB1 SER 193 HB3 -0.31 -0.01 -0.15 -0.04 3.93 3.42 1o6iB1 ARG 194 H -0.20 0.44 -0.58 -0.55 8.46 7.57 1o6iB1 ARG 194 HA -0.06 -0.02 0.45 -0.75 4.34 3.95 1o6iB1 ARG 194 HB2 0.06 0.11 0.11 -0.04 1.90 2.14 1o6iB1 ARG 194 HB3 0.06 0.07 0.10 -0.04 1.80 1.99 1o6iB1 ARG 194 HG2 0.03 -0.10 0.04 -0.04 1.67 1.60 1o6iB1 ARG 194 HG3 0.03 0.05 0.09 -0.04 1.67 1.80 1o6iB1 ARG 194 HD2 0.35 -0.03 -0.02 -0.04 3.22 3.49 1o6iB1 ARG 194 HD3 0.15 0.11 -0.22 -0.04 3.22 3.21 1o6iB1 TYR 195 H -0.56 0.35 -0.08 -0.55 8.29 7.45 1o6iB1 TYR 195 HA -0.06 0.17 0.92 -0.75 4.56 4.84 1o6iB1 TYR 195 HB2 -0.03 -0.03 0.03 -0.04 3.06 2.99 1o6iB1 TYR 195 HB3 -0.12 0.07 -0.17 -0.04 2.98 2.72 1o6iB1 TYR 195 HD2 -0.06 0.05 -0.18 -0.04 7.15 6.92 1o6iB1 TYR 195 HE2 -0.08 -0.02 -0.06 -0.04 6.85 6.65 1o6iB1 TYR 196 H -0.23 0.33 -0.05 -0.55 8.29 7.79 1o6iB1 TYR 196 HA -0.23 0.06 0.28 -0.75 4.56 3.91 1o6iB1 TYR 196 HB2 -0.39 0.09 -0.15 -0.04 3.06 2.57 1o6iB1 TYR 196 HB3 -0.29 -0.03 0.00 -0.04 2.98 2.62 1o6iB1 TYR 196 HD2 -0.30 -0.03 -0.16 -0.04 7.15 6.62 1o6iB1 TYR 196 HE2 0.03 0.06 -0.23 -0.04 6.85 6.67 1o6iB1 SER 197 H -0.06 0.10 -0.30 -0.55 8.46 7.65 1o6iB1 SER 197 HA -0.24 0.08 0.27 -0.75 4.49 3.86 1o6iB1 SER 197 HB2 -0.12 0.11 0.01 -0.04 3.95 3.91 1o6iB1 SER 197 HB3 -0.13 -0.09 -0.14 -0.04 3.93 3.52 1o6iB1 LYS 198 H -0.02 0.43 -0.47 -0.55 8.42 7.80 1o6iB1 LYS 198 HA -0.02 0.19 0.86 -0.75 4.32 4.60 1o6iB1 LYS 198 HB2 0.05 0.06 0.02 -0.04 1.87 1.95 1o6iB1 LYS 198 HB3 0.03 -0.06 0.12 -0.04 1.79 1.84 1o6iB1 LYS 198 HG2 0.00 0.05 -0.07 -0.04 1.46 1.40 1o6iB1 LYS 198 HG3 -0.01 -0.05 -0.32 -0.04 1.46 1.05 1o6iB1 LYS 198 HD2 0.03 -0.03 -0.08 -0.04 1.69 1.56 1o6iB1 LYS 198 HD3 0.02 -0.01 -0.09 -0.04 1.68 1.56 1o6iB1 LYS 198 HE2 0.01 0.04 -0.05 -0.04 2.99 2.94 1o6iB1 LYS 198 HE3 -0.00 0.02 -0.07 -0.04 2.99 2.90 1o6iB1 LEU 199 H -0.13 0.55 -0.17 -0.55 8.37 8.08 1o6iB1 LEU 199 HA 0.09 -0.01 0.31 -0.75 4.35 3.98 1o6iB1 LEU 199 HB2 -0.22 0.13 0.11 -0.04 1.64 1.62 1o6iB1 LEU 199 HB3 -0.02 0.08 -0.15 -0.04 1.64 1.50 1o6iB1 LEU 199 HG -0.11 -0.05 0.01 -0.04 1.64 1.45 1o6iB1 LEU 199 HD13 -0.32 0.02 -0.03 -0.04 0.93 0.56 1o6iB1 LEU 199 HD23 0.24 -0.02 -0.06 -0.04 0.89 1.01 1o6iB1 ALA 200 H -0.03 0.15 -0.23 -0.55 8.40 7.75 1o6iB1 ALA 200 HA 0.02 0.18 0.30 -0.75 4.34 4.07 1o6iB1 ALA 200 HB3 0.00 0.07 0.02 -0.04 1.41 1.46 1o6iB1 GLN 201 H 0.01 0.11 -0.27 -0.55 8.47 7.77 1o6iB1 GLN 201 HA -0.00 0.10 0.47 -0.75 4.36 4.17 1o6iB1 GLN 201 HB2 0.01 0.07 0.04 -0.04 2.15 2.23 1o6iB1 GLN 201 HB3 0.00 -0.03 -0.01 -0.04 2.02 1.94 1o6iB1 GLN 201 HG2 0.01 0.02 -0.00 -0.04 2.40 2.38 1o6iB1 GLN 201 HG3 0.01 -0.03 0.01 -0.04 2.39 2.34 1o6iB1 GLN 201 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.89 1o6iB1 GLN 201 HE22 0.01 0.03 0.02 -0.04 7.69 7.71 1o6iB1 ILE 202 H 0.02 0.38 -0.21 -0.55 8.25 7.89 1o6iB1 ILE 202 HA -0.06 -0.00 0.49 -0.75 4.18 3.85 1o6iB1 ILE 202 HB 0.07 0.10 0.10 -0.04 1.89 2.12 1o6iB1 ILE 202 HG12 0.12 -0.07 -0.04 -0.04 1.49 1.45 1o6iB1 ILE 202 HG13 0.07 0.08 -0.03 -0.04 1.21 1.28 1o6iB1 ILE 202 HG23 0.03 -0.03 -0.19 -0.04 0.93 0.70 1o6iB1 ILE 202 HD13 0.10 -0.04 -0.16 -0.04 0.88 0.74 1o6iB1 VAL 203 H 0.03 0.56 -0.14 -0.55 8.24 8.13 1o6iB1 VAL 203 HA 0.02 -0.00 0.33 -0.75 4.13 3.72 1o6iB1 VAL 203 HB 0.04 0.13 0.08 -0.04 2.12 2.34 1o6iB1 VAL 203 HG13 0.04 -0.00 -0.11 -0.04 0.97 0.85 1o6iB1 VAL 203 HG23 0.11 -0.03 -0.07 -0.04 0.95 0.91 1o6iB1 ALA 204 H -0.01 0.27 -0.28 -0.55 8.40 7.83 1o6iB1 ALA 204 HA -0.01 0.04 0.30 -0.75 4.34 3.91 1o6iB1 ALA 204 HB3 -0.01 0.00 0.09 -0.04 1.41 1.45 1o6iB1 PRO 205 HA -0.03 0.11 0.55 -0.51 4.44 4.56 1o6iB1 PRO 205 HB2 -0.05 0.00 -0.12 -0.04 2.28 2.07 1o6iB1 PRO 205 HB3 -0.04 -0.08 -0.03 -0.04 2.02 1.84 1o6iB1 PRO 205 HG2 -0.09 0.06 -0.11 -0.04 2.03 1.85 1o6iB1 PRO 205 HG3 -0.08 -0.06 -0.07 -0.04 2.03 1.78 1o6iB1 PRO 205 HD2 -0.04 0.24 -0.51 -0.04 3.68 3.32 1o6iB1 PRO 205 HD3 -0.04 0.06 0.02 -0.04 3.65 3.65 1o6iB1 LEU 206 H -0.04 0.46 -0.47 -0.55 8.37 7.79 1o6iB1 LEU 206 HA -0.04 0.11 0.75 -0.75 4.35 4.42 1o6iB1 LEU 206 HB2 -0.01 0.08 -0.12 -0.04 1.64 1.55 1o6iB1 LEU 206 HB3 -0.01 -0.05 0.06 -0.04 1.64 1.61 1o6iB1 LEU 206 HG -0.04 0.21 -0.03 -0.04 1.64 1.75 1o6iB1 LEU 206 HD13 0.03 -0.05 -0.14 -0.04 0.93 0.73 1o6iB1 LEU 206 HD23 -0.05 -0.05 -0.30 -0.04 0.89 0.45 1o6iB1 ASP 207 H -0.07 0.61 0.43 -0.55 8.40 8.83 1o6iB1 ASP 207 HA -0.25 0.14 0.69 -0.75 4.63 4.45 1o6iB1 ASP 207 HB2 -0.10 -0.08 0.12 -0.04 2.71 2.61 1o6iB1 ASP 207 HB3 -0.49 0.02 0.01 -0.04 2.70 2.21 1o6iB1 TYR 208 H -0.01 0.15 0.22 -0.55 8.29 8.09 1o6iB1 TYR 208 HA -0.00 0.36 0.78 -0.75 4.56 4.94 1o6iB1 TYR 208 HB2 -0.06 -0.19 -0.15 -0.04 3.06 2.61 1o6iB1 TYR 208 HB3 -0.03 0.00 -0.17 -0.04 2.98 2.74 1o6iB1 TYR 208 HD2 -0.08 -0.04 -0.16 -0.04 7.15 6.82 1o6iB1 TYR 208 HE2 0.01 0.07 -0.05 -0.04 6.85 6.84 1o6iB1 ILE 209 H 0.14 0.83 0.26 -0.55 8.25 8.92 1o6iB1 ILE 209 HA 0.10 0.08 0.83 -0.75 4.18 4.44 1o6iB1 ILE 209 HB 0.10 0.06 -0.06 -0.04 1.89 1.95 1o6iB1 ILE 209 HG12 0.10 -0.08 -0.33 -0.04 1.49 1.14 1o6iB1 ILE 209 HG13 0.13 -0.02 -0.18 -0.04 1.21 1.10 1o6iB1 ILE 209 HG23 0.09 0.02 -0.02 -0.04 0.93 0.98 1o6iB1 ILE 209 HD13 0.25 -0.01 -0.13 -0.04 0.88 0.95 1o6iB1 ASN 210 H 0.11 0.70 0.22 -0.55 8.53 9.00 1o6iB1 ASN 210 HA 0.06 0.18 0.69 -0.75 4.76 4.94 1o6iB1 ASN 210 HB2 0.13 -0.05 0.12 -0.04 2.88 3.04 1o6iB1 ASN 210 HB3 0.12 -0.04 -0.13 -0.04 2.79 2.70 1o6iB1 ASN 210 HD21 -0.06 0.04 -0.24 -0.04 7.03 6.72 1o6iB1 ASN 210 HD22 0.06 -0.10 -0.24 -0.04 7.74 7.42 1o6iB1 LEU 211 H 0.03 0.77 0.30 -0.55 8.37 8.92 1o6iB1 LEU 211 HA 0.03 0.11 0.35 -0.75 4.35 4.09 1o6iB1 LEU 211 HB2 -0.02 -0.09 0.20 -0.04 1.64 1.68 1o6iB1 LEU 211 HB3 -0.06 -0.02 -0.09 -0.04 1.64 1.43 1o6iB1 LEU 211 HG -0.11 0.16 0.05 -0.04 1.64 1.70 1o6iB1 LEU 211 HD13 -0.29 0.00 -0.12 -0.04 0.93 0.47 1o6iB1 LEU 211 HD23 -0.26 -0.00 -0.22 -0.04 0.89 0.37 1o6iB1 MET 212 H -0.02 0.68 0.09 -0.55 8.47 8.67 1o6iB1 MET 212 HA -0.42 0.06 0.47 -0.75 4.52 3.88 1o6iB1 MET 212 HB2 -0.10 -0.05 0.18 -0.04 2.15 2.13 1o6iB1 MET 212 HB3 -0.45 0.00 0.09 -0.04 2.03 1.63 1o6iB1 MET 212 HG2 -0.04 -0.03 -0.13 -0.04 2.63 2.39 1o6iB1 MET 212 HG3 0.03 0.18 -0.07 -0.04 2.56 2.66 1o6iB1 MET 212 HE3 0.14 0.00 -0.38 -0.04 2.10 1.83 1o6iB1 THR 213 H -0.09 0.49 -0.20 -0.55 8.28 7.94 1o6iB1 THR 213 HA -0.08 0.11 0.51 -0.75 4.39 4.18 1o6iB1 THR 213 HB 0.02 -0.02 0.26 -0.04 4.32 4.54 1o6iB1 THR 213 HG23 -0.02 0.02 0.04 -0.04 1.22 1.22 1o6iB1 TYR 214 H -0.33 0.72 -0.06 -0.55 8.29 8.07 1o6iB1 TYR 214 HA 0.07 0.27 0.48 -0.75 4.56 4.62 1o6iB1 TYR 214 HB2 0.06 -0.16 0.06 -0.04 3.06 2.98 1o6iB1 TYR 214 HB3 0.07 0.16 -0.02 -0.04 2.98 3.15 1o6iB1 TYR 214 HD2 0.16 0.13 -0.59 -0.04 7.15 6.82 1o6iB1 TYR 214 HE2 0.07 -0.01 -0.20 -0.04 6.85 6.67 1o6iB1 ASP 215 H 0.34 0.09 0.14 -0.55 8.40 8.42 1o6iB1 ASP 215 HA 0.38 0.07 0.41 -0.75 4.63 4.74 1o6iB1 ASP 215 HB2 0.12 0.30 0.12 -0.04 2.71 3.21 1o6iB1 ASP 215 HB3 0.25 -0.03 0.27 -0.04 2.70 3.14 1o6iB1 LEU 216 H 0.17 0.49 -0.10 -0.55 8.37 8.38 1o6iB1 LEU 216 HA 0.14 0.09 0.59 -0.75 4.35 4.41 1o6iB1 LEU 216 HB2 0.06 0.03 -0.14 -0.04 1.64 1.55 1o6iB1 LEU 216 HB3 -0.02 -0.05 0.02 -0.04 1.64 1.55 1o6iB1 LEU 216 HG 0.06 -0.00 -0.27 -0.04 1.64 1.38 1o6iB1 LEU 216 HD13 0.01 -0.02 -0.35 -0.04 0.93 0.52 1o6iB1 LEU 216 HD23 0.02 -0.00 -0.25 -0.04 0.89 0.61 1o6iB1 ALA 217 H 0.19 0.13 -0.27 -0.55 8.40 7.90 1o6iB1 ALA 217 HA 0.03 0.15 0.43 -0.75 4.34 4.19 1o6iB1 ALA 217 HB3 0.11 0.00 -0.29 -0.04 1.41 1.20 1o6iB1 GLY 218 H -0.37 0.41 0.14 -0.55 8.43 8.07 1o6iB1 GLY 218 HA2 -0.66 0.10 0.42 -0.51 4.01 3.36 1o6iB1 GLY 218 HA3 -2.49 0.06 0.31 -0.51 4.01 1.38 1o6iB1 PRO 219 HA -0.17 0.13 0.42 -0.51 4.44 4.31 1o6iB1 PRO 219 HB2 0.09 0.13 -0.17 -0.04 2.28 2.28 1o6iB1 PRO 219 HB3 -0.13 0.00 0.07 -0.04 2.02 1.92 1o6iB1 PRO 219 HG2 0.23 -0.01 0.11 -0.04 2.03 2.32 1o6iB1 PRO 219 HG3 0.06 0.09 0.11 -0.04 2.03 2.25 1o6iB1 PRO 219 HD2 -0.73 0.06 0.24 -0.04 3.68 3.21 1o6iB1 PRO 219 HD3 -0.49 0.16 0.20 -0.04 3.65 3.48 1o6iB1 TRP 220 H -0.34 0.05 -0.27 -0.55 7.97 6.86 1o6iB1 TRP 220 HA 0.07 0.08 0.38 -0.75 4.62 4.40 1o6iB1 TRP 220 HB2 0.02 -0.02 0.07 -0.04 3.23 3.26 1o6iB1 TRP 220 HB3 0.02 0.03 0.05 -0.04 3.23 3.30 1o6iB1 TRP 220 HD1 0.00 -0.01 -0.31 -0.04 7.22 6.86 1o6iB1 TRP 220 HE1 -0.01 0.03 -0.22 -0.04 10.20 9.96 1o6iB1 TRP 220 HE3 -0.01 0.08 0.02 -0.04 7.59 7.63 1o6iB1 TRP 220 HZ2 0.01 0.30 -0.21 -0.04 7.44 7.50 1o6iB1 TRP 220 HZ3 -0.06 0.01 0.03 -0.04 7.13 7.07 1o6iB1 TRP 220 HH2 -0.01 -0.03 0.03 -0.04 7.19 7.14 1o6iB1 GLU 221 H -0.31 0.37 -0.62 -0.55 8.60 7.49 1o6iB1 GLU 221 HA 0.13 0.10 0.86 -0.75 4.29 4.64 1o6iB1 GLU 221 HB2 -0.09 0.09 0.09 -0.04 2.09 2.14 1o6iB1 GLU 221 HB3 0.12 -0.05 0.04 -0.04 1.99 2.05 1o6iB1 GLU 221 HG2 -0.05 -0.08 -0.23 -0.04 2.34 1.93 1o6iB1 GLU 221 HG3 0.21 0.04 -0.05 -0.04 2.34 2.50 1o6iB1 LYS 222 H 0.07 0.08 0.13 -0.55 8.42 8.15 1o6iB1 LYS 222 HA 0.04 0.16 0.43 -0.75 4.32 4.19 1o6iB1 VAL 223 H 0.04 0.05 -0.13 -0.55 8.24 7.65 1o6iB1 VAL 223 HA -0.01 0.31 0.76 -0.75 4.13 4.44 1o6iB1 VAL 223 HB -0.05 -0.05 -0.02 -0.04 2.12 1.96 1o6iB1 VAL 223 HG13 -0.06 0.06 -0.15 -0.04 0.97 0.78 1o6iB1 VAL 223 HG23 -0.07 -0.02 -0.14 -0.04 0.95 0.68 1o6iB1 THR 224 H -0.23 0.50 0.18 -0.55 8.28 8.18 1o6iB1 THR 224 HA -0.88 0.10 0.44 -0.75 4.39 3.30 1o6iB1 THR 224 HB -1.36 -0.03 0.01 -0.04 4.32 2.90 1o6iB1 THR 224 HG23 -0.65 0.09 -0.08 -0.04 1.22 0.53 1o6iB1 ASN 225 H -0.39 0.32 0.19 -0.55 8.53 8.10 1o6iB1 ASN 225 HA -0.15 -0.00 0.58 -0.75 4.76 4.44 1o6iB1 ASN 225 HB2 0.03 0.15 -0.34 -0.04 2.88 2.67 1o6iB1 ASN 225 HB3 0.05 0.03 -0.11 -0.04 2.79 2.72 1o6iB1 ASN 225 HD21 0.12 -0.01 0.04 -0.04 7.03 7.14 1o6iB1 ASN 225 HD22 0.17 0.06 -0.01 -0.04 7.74 7.91 1o6iB1 HIS 226 H 0.05 0.14 0.14 -0.55 8.41 8.19 1o6iB1 HIS 226 HA 0.13 0.06 0.59 -0.75 4.63 4.65 1o6iB1 HIS 226 HB2 0.03 0.03 0.15 -0.04 3.26 3.43 1o6iB1 HIS 226 HB3 -0.01 -0.03 0.02 -0.04 3.20 3.14 1o6iB1 HIS 226 HD2 0.10 0.02 0.08 -0.04 6.97 7.12 1o6iB1 HIS 226 HE1 -0.37 0.05 -0.16 -0.04 7.75 7.22 1o6iB1 GLN 227 H 0.15 0.15 0.15 -0.55 8.47 8.37 1o6iB1 GLN 227 HA 0.14 0.18 0.42 -0.75 4.36 4.34 1o6iB1 GLN 227 HB2 0.20 -0.24 0.25 -0.04 2.15 2.31 1o6iB1 GLN 227 HB3 0.17 0.16 0.12 -0.04 2.02 2.43 1o6iB1 GLN 227 HG2 0.11 0.04 0.01 -0.04 2.40 2.53 1o6iB1 GLN 227 HG3 0.10 0.06 -0.16 -0.04 2.39 2.35 1o6iB1 GLN 227 HE21 -0.46 0.03 -0.00 -0.04 6.97 6.49 1o6iB1 GLN 227 HE22 -0.05 0.05 0.15 -0.04 7.69 7.79 1o6iB1 ALA 228 H 0.11 -0.00 -0.28 -0.55 8.40 7.68 1o6iB1 ALA 228 HA 0.07 0.24 0.52 -0.75 4.34 4.41 1o6iB1 ALA 228 HB3 0.12 0.02 0.11 -0.04 1.41 1.61 1o6iB1 ALA 229 H 0.05 0.20 -0.14 -0.55 8.40 7.97 1o6iB1 ALA 229 HA -0.13 0.03 0.42 -0.75 4.34 3.91 1o6iB1 ALA 229 HB3 -0.01 0.05 0.09 -0.04 1.41 1.50 1o6iB1 LEU 230 H -0.21 0.58 0.37 -0.55 8.37 8.57 1o6iB1 LEU 230 HA -0.33 -0.01 0.64 -0.75 4.35 3.90 1o6iB1 LEU 230 HB2 -0.26 0.02 0.18 -0.04 1.64 1.54 1o6iB1 LEU 230 HB3 -0.39 0.10 0.19 -0.04 1.64 1.50 1o6iB1 LEU 230 HG -1.93 0.01 -0.23 -0.04 1.64 -0.56 1o6iB1 LEU 230 HD13 -0.87 -0.04 0.05 -0.04 0.93 0.04 1o6iB1 LEU 230 HD23 -0.14 0.01 -0.11 -0.04 0.89 0.61 1o6iB1 PHE 231 H -0.14 0.16 0.14 -0.55 8.34 7.95 1o6iB1 PHE 231 HA -0.01 0.16 0.74 -0.75 4.62 4.77 1o6iB1 PHE 231 HB2 -0.04 0.19 -0.03 -0.04 3.15 3.23 1o6iB1 PHE 231 HB3 0.01 0.02 -0.30 -0.04 3.06 2.75 1o6iB1 PHE 231 HD2 0.02 0.03 -0.03 -0.04 7.28 7.26 1o6iB1 PHE 231 HE2 0.20 0.01 -0.01 -0.04 7.38 7.55 1o6iB1 PHE 231 HZ 0.34 0.02 -0.03 -0.04 7.32 7.60 1o6iB1 GLY 232 H 0.19 0.68 0.15 -0.55 8.43 8.91 1o6iB1 GLY 232 HA2 0.04 0.11 0.50 -0.51 4.01 4.15 1o6iB1 GLY 232 HA3 0.06 0.08 0.23 -0.51 4.01 3.87 1o6iB1 ASP 233 H -0.01 0.28 0.12 -0.55 8.40 8.24 1o6iB1 ASP 233 HA -0.00 0.11 0.76 -0.75 4.63 4.74 1o6iB1 ASP 233 HB2 0.03 -0.04 0.04 -0.04 2.71 2.71 1o6iB1 ASP 233 HB3 -0.01 0.05 0.20 -0.04 2.70 2.90 1o6iB1 ALA 234 H -0.02 0.20 0.09 -0.55 8.40 8.12 1o6iB1 ALA 234 HA -0.06 0.13 0.34 -0.75 4.34 4.00 1o6iB1 ALA 234 HB3 -0.03 0.02 0.07 -0.04 1.41 1.43 1o6iB1 ALA 235 H -0.06 -0.11 -0.45 -0.55 8.40 7.23 1o6iB1 ALA 235 HA -0.10 0.16 0.52 -0.75 4.34 4.17 1o6iB1 ALA 235 HB3 0.05 -0.02 0.01 -0.04 1.41 1.41 1o6iB1 GLY 236 H -0.38 0.32 -0.27 -0.55 8.43 7.56 1o6iB1 GLY 236 HA2 -1.75 0.10 0.54 -0.51 4.01 2.39 1o6iB1 GLY 236 HA3 -0.93 -0.09 0.33 -0.51 4.01 2.82 1o6iB1 PRO 237 HA -0.24 0.08 0.46 -0.51 4.44 4.24 1o6iB1 PRO 237 HB2 -0.42 0.06 0.00 -0.04 2.28 1.88 1o6iB1 PRO 237 HB3 -0.21 0.01 0.10 -0.04 2.02 1.88 1o6iB1 PRO 237 HG2 0.05 -0.01 0.04 -0.04 2.03 2.07 1o6iB1 PRO 237 HG3 -0.02 0.08 -0.03 -0.04 2.03 2.01 1o6iB1 PRO 237 HD2 -0.34 -0.04 0.25 -0.04 3.68 3.50 1o6iB1 PRO 237 HD3 -0.25 0.17 0.18 -0.04 3.65 3.70 1o6iB1 THR 238 H -0.27 0.16 0.20 -0.55 8.28 7.82 1o6iB1 THR 238 HA -0.06 0.23 0.83 -0.75 4.39 4.63 1o6iB1 THR 238 HB -0.02 -0.07 -0.16 -0.04 4.32 4.03 1o6iB1 THR 238 HG23 -0.07 0.03 -0.31 -0.04 1.22 0.83 1o6iB1 PHE 239 H 0.05 0.65 0.33 -0.55 8.34 8.82 1o6iB1 PHE 239 HA 0.12 0.21 1.05 -0.75 4.62 5.25 1o6iB1 PHE 239 HB2 -0.17 -0.01 -0.01 -0.04 3.15 2.92 1o6iB1 PHE 239 HB3 0.34 -0.00 0.08 -0.04 3.06 3.44 1o6iB1 PHE 239 HD2 0.05 -0.02 -0.04 -0.04 7.28 7.22 1o6iB1 PHE 239 HE2 0.02 0.02 -0.07 -0.04 7.38 7.30 1o6iB1 PHE 239 HZ 0.03 0.01 -0.04 -0.04 7.32 7.28 1o6iB1 TYR 240 H 0.58 0.15 0.17 -0.55 8.29 8.63 1o6iB1 TYR 240 HA 0.16 0.08 0.45 -0.75 4.56 4.49 1o6iB1 TYR 240 HB2 0.20 0.05 0.12 -0.04 3.06 3.39 1o6iB1 TYR 240 HB3 0.40 -0.05 0.12 -0.04 2.98 3.41 1o6iB1 TYR 240 HD2 0.05 -0.08 -0.33 -0.04 7.15 6.75 1o6iB1 TYR 240 HE2 0.00 0.02 -0.15 -0.04 6.85 6.68 1o6iB1 ASN 241 H -0.26 0.22 0.12 -0.55 8.53 8.06 1o6iB1 ASN 241 HA -0.18 0.06 0.68 -0.75 4.76 4.56 1o6iB1 ASN 241 HB2 -0.24 0.23 0.06 -0.04 2.88 2.89 1o6iB1 ASN 241 HB3 -0.27 0.06 0.11 -0.04 2.79 2.65 1o6iB1 ASN 241 HD21 -0.18 0.01 -0.03 -0.04 7.03 6.79 1o6iB1 ASN 241 HD22 -0.34 0.51 -0.15 -0.04 7.74 7.72 1o6iB1 ALA 242 H -0.36 0.24 -0.01 -0.55 8.40 7.72 1o6iB1 ALA 242 HA 0.12 0.10 0.22 -0.75 4.34 4.02 1o6iB1 ALA 242 HB3 -0.22 0.02 -0.10 -0.04 1.41 1.07 1o6iB1 LEU 243 H -0.61 0.08 -0.44 -0.55 8.37 6.86 1o6iB1 LEU 243 HA -0.65 0.04 0.32 -0.75 4.35 3.31 1o6iB1 LEU 243 HB2 -1.82 0.10 -0.10 -0.04 1.64 -0.22 1o6iB1 LEU 243 HB3 -1.63 0.06 -0.03 -0.04 1.64 0.00 1o6iB1 LEU 243 HG -0.70 -0.15 -0.04 -0.04 1.64 0.71 1o6iB1 LEU 243 HD13 -0.85 0.05 -0.10 -0.04 0.93 -0.02 1o6iB1 LEU 243 HD23 -0.82 -0.01 -0.15 -0.04 0.89 -0.13 1o6iB1 ARG 244 H -0.52 0.41 -0.35 -0.55 8.46 7.44 1o6iB1 ARG 244 HA -0.13 0.07 0.36 -0.75 4.34 3.88 1o6iB1 ARG 244 HB2 -0.20 0.09 0.03 -0.04 1.90 1.77 1o6iB1 ARG 244 HB3 -0.10 -0.05 -0.01 -0.04 1.80 1.60 1o6iB1 ARG 244 HG2 0.06 0.01 -0.03 -0.04 1.67 1.67 1o6iB1 ARG 244 HG3 -0.09 -0.00 0.04 -0.04 1.67 1.58 1o6iB1 ARG 244 HD2 -0.19 -0.05 -0.03 -0.04 3.22 2.90 1o6iB1 ARG 244 HD3 -0.19 0.11 0.01 -0.04 3.22 3.10 1o6iB1 GLU 245 H -0.23 0.37 -0.57 -0.55 8.60 7.62 1o6iB1 GLU 245 HA -0.06 0.17 0.82 -0.75 4.29 4.47 1o6iB1 GLU 245 HB2 -0.06 0.11 0.05 -0.04 2.09 2.15 1o6iB1 GLU 245 HB3 -0.03 -0.06 0.11 -0.04 1.99 1.97 1o6iB1 GLU 245 HG2 0.09 -0.04 -0.18 -0.04 2.34 2.17 1o6iB1 GLU 245 HG3 0.11 -0.05 -0.05 -0.04 2.34 2.30 1o6iB1 ALA 246 H -0.27 0.40 -0.13 -0.55 8.40 7.85 1o6iB1 ALA 246 HA -0.13 0.08 0.51 -0.75 4.34 4.04 1o6iB1 ALA 246 HB3 -0.20 -0.01 0.07 -0.04 1.41 1.23 1o6iB1 ASN 247 H -0.10 0.14 0.13 -0.55 8.53 8.15 1o6iB1 ASN 247 HA -0.09 0.07 0.51 -0.75 4.76 4.50 1o6iB1 ASN 247 HB2 -0.05 0.01 0.13 -0.04 2.88 2.94 1o6iB1 ASN 247 HB3 -0.06 -0.01 0.23 -0.04 2.79 2.91 1o6iB1 ASN 247 HD21 -0.01 0.00 -0.02 -0.04 7.03 6.96 1o6iB1 ASN 247 HD22 -0.02 -0.02 0.03 -0.04 7.74 7.69 1o6iB1 LEU 248 H -0.22 0.35 0.25 -0.55 8.37 8.20 1o6iB1 LEU 248 HA -0.32 0.23 0.77 -0.75 4.35 4.28 1o6iB1 LEU 248 HB2 -0.76 -0.01 0.04 -0.04 1.64 0.87 1o6iB1 LEU 248 HB3 -1.98 0.01 -0.05 -0.04 1.64 -0.42 1o6iB1 LEU 248 HG -0.39 -0.12 -0.42 -0.04 1.64 0.67 1o6iB1 LEU 248 HD13 -0.69 0.02 -0.08 -0.04 0.93 0.14 1o6iB1 LEU 248 HD23 -0.60 0.01 -0.11 -0.04 0.89 0.15 1o6iB1 GLY 249 H -0.09 0.06 0.11 -0.55 8.43 7.97 1o6iB1 GLY 249 HA2 0.07 0.00 0.28 -0.51 4.01 3.85 1o6iB1 GLY 249 HA3 0.08 0.13 0.48 -0.51 4.01 4.20 1o6iB1 TRP 250 H 0.11 0.02 -0.06 -0.55 7.97 7.49 1o6iB1 TRP 250 HA 0.04 0.19 0.79 -0.75 4.62 4.88 1o6iB1 TRP 250 HB2 0.06 0.01 -0.03 -0.04 3.23 3.22 1o6iB1 TRP 250 HB3 0.01 -0.06 -0.01 -0.04 3.23 3.12 1o6iB1 TRP 250 HD1 0.02 0.10 -0.48 -0.04 7.22 6.82 1o6iB1 TRP 250 HE1 0.01 0.06 -0.05 -0.04 10.20 10.17 1o6iB1 TRP 250 HE3 -0.04 -0.01 -0.20 -0.04 7.59 7.29 1o6iB1 TRP 250 HZ2 0.01 0.02 -0.03 -0.04 7.44 7.40 1o6iB1 TRP 250 HZ3 -0.50 0.04 -0.08 -0.04 7.13 6.55 1o6iB1 TRP 250 HH2 0.10 0.06 -0.09 -0.04 7.19 7.22 1o6iB1 SER 251 H 0.20 0.12 0.17 -0.55 8.46 8.41 1o6iB1 SER 251 HA 0.22 0.18 0.50 -0.75 4.49 4.63 1o6iB1 SER 251 HB2 0.21 -0.01 0.19 -0.04 3.95 4.30 1o6iB1 SER 251 HB3 0.17 0.14 0.16 -0.04 3.93 4.35 1o6iB1 TRP 252 H 0.37 0.18 0.18 -0.55 7.97 8.15 1o6iB1 TRP 252 HA 0.10 0.15 0.43 -0.75 4.62 4.54 1o6iB1 TRP 252 HB2 0.07 0.03 0.17 -0.04 3.23 3.47 1o6iB1 TRP 252 HB3 0.07 -0.02 0.14 -0.04 3.23 3.37 1o6iB1 TRP 252 HD1 0.05 0.01 0.04 -0.04 7.22 7.28 1o6iB1 TRP 252 HE1 0.03 0.02 0.00 -0.04 10.20 10.21 1o6iB1 TRP 252 HE3 0.05 -0.03 -0.36 -0.04 7.59 7.20 1o6iB1 TRP 252 HZ2 0.02 0.02 -0.01 -0.04 7.44 7.43 1o6iB1 TRP 252 HZ3 0.02 0.03 -0.06 -0.04 7.13 7.08 1o6iB1 TRP 252 HH2 0.01 0.03 -0.02 -0.04 7.19 7.17 1o6iB1 GLU 253 H 0.38 0.08 -0.13 -0.55 8.60 8.38 1o6iB1 GLU 253 HA 0.29 0.11 0.31 -0.75 4.29 4.25 1o6iB1 GLU 253 HB2 0.15 -0.04 0.03 -0.04 2.09 2.19 1o6iB1 GLU 253 HB3 0.13 0.10 -0.04 -0.04 1.99 2.13 1o6iB1 GLU 253 HG2 0.39 -0.11 0.04 -0.04 2.34 2.62 1o6iB1 GLU 253 HG3 0.20 0.07 0.00 -0.04 2.34 2.57 1o6iB1 GLU 254 H 0.08 -0.03 -0.29 -0.55 8.60 7.82 1o6iB1 GLU 254 HA -0.16 0.15 0.48 -0.75 4.29 4.01 1o6iB1 GLU 254 HB2 0.07 -0.06 0.13 -0.04 2.09 2.19 1o6iB1 GLU 254 HB3 -0.35 0.07 0.03 -0.04 1.99 1.70 1o6iB1 GLU 254 HG2 -0.26 0.15 0.08 -0.04 2.34 2.27 1o6iB1 GLU 254 HG3 -0.05 -0.10 0.08 -0.04 2.34 2.23 1o6iB1 LEU 255 H 0.07 0.62 -0.19 -0.55 8.37 8.32 1o6iB1 LEU 255 HA 0.26 0.03 0.38 -0.75 4.35 4.27 1o6iB1 LEU 255 HB2 -0.12 0.04 0.15 -0.04 1.64 1.67 1o6iB1 LEU 255 HB3 0.07 -0.01 0.03 -0.04 1.64 1.68 1o6iB1 LEU 255 HG 0.29 0.01 -0.16 -0.04 1.64 1.74 1o6iB1 LEU 255 HD13 0.08 -0.00 -0.03 -0.04 0.93 0.93 1o6iB1 LEU 255 HD23 0.29 -0.02 -0.00 -0.04 0.89 1.12 1o6iB1 THR 256 H -0.38 0.56 -0.12 -0.55 8.28 7.78 1o6iB1 THR 256 HA -0.33 0.08 0.31 -0.75 4.39 3.69 1o6iB1 THR 256 HB -0.48 0.03 0.09 -0.04 4.32 3.92 1o6iB1 THR 256 HG23 -0.28 -0.01 -0.08 -0.04 1.22 0.81 1o6iB1 ARG 257 H -0.18 0.47 -0.20 -0.55 8.46 8.00 1o6iB1 ARG 257 HA -0.15 0.01 0.47 -0.75 4.34 3.92 1o6iB1 ARG 257 HB2 -0.17 0.07 0.18 -0.04 1.90 1.95 1o6iB1 ARG 257 HB3 -0.16 0.02 0.02 -0.04 1.80 1.64 1o6iB1 ARG 257 HG2 -0.08 -0.03 0.04 -0.04 1.67 1.56 1o6iB1 ARG 257 HG3 -0.07 -0.07 0.04 -0.04 1.67 1.53 1o6iB1 ARG 257 HD2 -0.04 -0.08 -0.04 -0.04 3.22 3.02 1o6iB1 ARG 257 HD3 -0.06 -0.02 -0.12 -0.04 3.22 2.98 1o6iB1 ALA 258 H -0.31 0.39 -0.20 -0.55 8.40 7.73 1o6iB1 ALA 258 HA -0.30 -0.01 0.47 -0.75 4.34 3.74 1o6iB1 ALA 258 HB3 -0.78 -0.02 0.03 -0.04 1.41 0.61 1o6iB1 PHE 259 H -0.25 0.51 -0.26 -0.55 8.34 7.79 1o6iB1 PHE 259 HA -0.08 0.18 1.01 -0.75 4.62 4.97 1o6iB1 PHE 259 HB2 -0.17 0.04 0.12 -0.04 3.15 3.10 1o6iB1 PHE 259 HB3 -0.23 -0.16 -0.00 -0.04 3.06 2.63 1o6iB1 PHE 259 HD2 -0.07 0.05 -0.12 -0.04 7.28 7.10 1o6iB1 PHE 259 HE2 -0.10 0.01 -0.14 -0.04 7.38 7.11 1o6iB1 PHE 259 HZ 0.08 -0.00 -0.15 -0.04 7.32 7.21 1o6iB1 PRO 260 HA -0.10 0.07 0.40 -0.51 4.44 4.31 1o6iB1 PRO 260 HB2 -0.11 -0.10 -0.00 -0.04 2.28 2.03 1o6iB1 PRO 260 HB3 -0.10 0.03 0.03 -0.04 2.02 1.94 1o6iB1 PRO 260 HG2 -0.41 -0.14 -0.04 -0.04 2.03 1.41 1o6iB1 PRO 260 HG3 -0.21 0.17 -0.05 -0.04 2.03 1.91 1o6iB1 PRO 260 HD2 -0.38 -0.00 0.07 -0.04 3.68 3.32 1o6iB1 PRO 260 HD3 -0.24 0.24 -0.63 -0.04 3.65 2.99 1o6iB1 SER 261 H -0.05 0.23 0.17 -0.55 8.46 8.26 1o6iB1 SER 261 HA 0.09 -0.03 0.47 -0.75 4.49 4.27 1o6iB1 SER 261 HB2 -0.15 0.19 -0.22 -0.04 3.95 3.73 1o6iB1 SER 261 HB3 -0.15 0.03 0.07 -0.04 3.93 3.83 1o6iB1 PRO 262 HA 0.16 0.19 0.38 -0.51 4.44 4.66 1o6iB1 PRO 262 HB2 0.03 -0.04 -0.15 -0.04 2.28 2.07 1o6iB1 PRO 262 HB3 0.05 -0.04 -0.18 -0.04 2.02 1.81 1o6iB1 PRO 262 HG2 0.01 0.03 -0.01 -0.04 2.03 2.03 1o6iB1 PRO 262 HG3 0.00 0.02 0.00 -0.04 2.03 2.02 1o6iB1 PRO 262 HD2 0.01 0.14 0.42 -0.04 3.68 4.21 1o6iB1 PRO 262 HD3 0.01 0.05 0.10 -0.04 3.65 3.77 1o6iB1 PHE 263 H 0.34 0.50 0.30 -0.55 8.34 8.92 1o6iB1 PHE 263 HA 0.04 0.23 0.78 -0.75 4.62 4.92 1o6iB1 PHE 263 HB2 0.13 -0.05 0.06 -0.04 3.15 3.25 1o6iB1 PHE 263 HB3 0.07 0.31 -0.26 -0.04 3.06 3.13 1o6iB1 PHE 263 HD2 0.17 0.10 -0.09 -0.04 7.28 7.41 1o6iB1 PHE 263 HE2 -0.09 0.04 -0.20 -0.04 7.38 7.09 1o6iB1 PHE 263 HZ -0.19 -0.21 -0.05 -0.04 7.32 6.83 1o6iB1 SER 264 H 0.13 0.19 0.06 -0.55 8.46 8.30 1o6iB1 SER 264 HA -0.10 0.21 0.76 -0.75 4.49 4.60 1o6iB1 SER 264 HB2 0.08 -0.00 0.04 -0.04 3.95 4.02 1o6iB1 SER 264 HB3 0.00 -0.01 -0.10 -0.04 3.93 3.78 1o6iB1 LEU 265 H -0.17 0.25 0.10 -0.55 8.37 8.00 1o6iB1 LEU 265 HA -0.29 0.01 0.49 -0.75 4.35 3.80 1o6iB1 LEU 265 HB2 -0.53 -0.02 0.11 -0.04 1.64 1.17 1o6iB1 LEU 265 HB3 -0.25 0.09 0.22 -0.04 1.64 1.65 1o6iB1 LEU 265 HG -0.13 0.06 -0.04 -0.04 1.64 1.49 1o6iB1 LEU 265 HD13 -0.08 -0.04 0.04 -0.04 0.93 0.80 1o6iB1 LEU 265 HD23 -0.55 0.05 0.04 -0.04 0.89 0.40 1o6iB1 THR 266 H 0.03 0.20 0.23 -0.55 8.28 8.19 1o6iB1 THR 266 HA -0.02 0.22 0.77 -0.75 4.39 4.62 1o6iB1 THR 266 HB -0.05 0.23 -0.33 -0.04 4.32 4.13 1o6iB1 THR 266 HG23 0.03 -0.03 -0.72 -0.04 1.22 0.47 1o6iB1 VAL 267 H -0.09 0.82 0.26 -0.55 8.24 8.67 1o6iB1 VAL 267 HA -0.04 0.05 0.54 -0.75 4.13 3.92 1o6iB1 VAL 267 HB -0.25 0.00 0.22 -0.04 2.12 2.05 1o6iB1 VAL 267 HG13 -0.09 -0.01 0.01 -0.04 0.97 0.84 1o6iB1 VAL 267 HG23 -0.03 0.06 -0.02 -0.04 0.95 0.92 1o6iB1 ASP 268 H -0.23 0.57 0.14 -0.55 8.40 8.33 1o6iB1 ASP 268 HA -0.07 0.07 0.43 -0.75 4.63 4.32 1o6iB1 ASP 268 HB2 -0.33 0.06 0.15 -0.04 2.71 2.55 1o6iB1 ASP 268 HB3 0.05 0.05 0.25 -0.04 2.70 3.01 1o6iB1 ALA 269 H 0.05 0.08 -0.38 -0.55 8.40 7.61 1o6iB1 ALA 269 HA -0.13 0.04 0.35 -0.75 4.34 3.85 1o6iB1 ALA 269 HB3 0.15 0.03 0.12 -0.04 1.41 1.67 1o6iB1 ALA 270 H -0.00 0.42 -0.12 -0.55 8.40 8.15 1o6iB1 ALA 270 HA 0.01 -0.06 0.32 -0.75 4.34 3.86 1o6iB1 ALA 270 HB3 0.02 0.07 0.06 -0.04 1.41 1.52 1o6iB1 VAL 271 H 0.05 0.51 -0.10 -0.55 8.24 8.15 1o6iB1 VAL 271 HA 0.07 0.02 0.35 -0.75 4.13 3.82 1o6iB1 VAL 271 HB 0.26 0.03 0.14 -0.04 2.12 2.51 1o6iB1 VAL 271 HG13 0.20 0.01 -0.12 -0.04 0.97 1.02 1o6iB1 VAL 271 HG23 0.13 0.02 0.01 -0.04 0.95 1.07 1o6iB1 GLN 272 H 0.11 0.68 -0.05 -0.55 8.47 8.66 1o6iB1 GLN 272 HA 0.15 0.06 0.42 -0.75 4.36 4.24 1o6iB1 GLN 272 HB2 0.08 -0.01 0.14 -0.04 2.15 2.32 1o6iB1 GLN 272 HB3 0.28 0.04 0.02 -0.04 2.02 2.31 1o6iB1 GLN 272 HG2 0.28 0.06 0.13 -0.04 2.40 2.82 1o6iB1 GLN 272 HG3 0.29 0.04 0.08 -0.04 2.39 2.76 1o6iB1 GLN 272 HE21 0.10 0.06 -0.03 -0.04 6.97 7.06 1o6iB1 GLN 272 HE22 0.33 -0.06 -0.00 -0.04 7.69 7.91 1o6iB1 GLN 273 H -0.08 0.53 -0.26 -0.55 8.47 8.11 1o6iB1 GLN 273 HA 0.08 0.04 0.37 -0.75 4.36 4.09 1o6iB1 GLN 273 HB2 -0.07 0.10 0.11 -0.04 2.15 2.25 1o6iB1 GLN 273 HB3 -0.15 -0.11 -0.07 -0.04 2.02 1.65 1o6iB1 GLN 273 HG2 -0.26 -0.02 -0.02 -0.04 2.40 2.06 1o6iB1 GLN 273 HG3 -0.88 0.10 0.04 -0.04 2.39 1.60 1o6iB1 GLN 273 HE21 -0.44 -0.18 -0.10 -0.04 6.97 6.22 1o6iB1 GLN 273 HE22 -0.68 0.09 -0.05 -0.04 7.69 7.01 1o6iB1 HIS 274 H 0.34 0.49 -0.20 -0.55 8.41 8.49 1o6iB1 HIS 274 HA 0.18 -0.03 0.46 -0.75 4.63 4.49 1o6iB1 HIS 274 HB2 0.09 0.17 0.14 -0.04 3.26 3.62 1o6iB1 HIS 274 HB3 0.09 0.00 -0.06 -0.04 3.20 3.19 1o6iB1 HIS 274 HD2 0.12 0.02 -0.08 -0.04 6.97 6.98 1o6iB1 HIS 274 HE1 0.03 -0.04 -0.10 -0.04 7.75 7.60 1o6iB1 LEU 275 H 0.19 0.42 -0.16 -0.55 8.37 8.27 1o6iB1 LEU 275 HA 0.11 0.13 0.38 -0.75 4.35 4.22 1o6iB1 LEU 275 HB2 0.12 0.02 0.11 -0.04 1.64 1.86 1o6iB1 LEU 275 HB3 0.08 -0.03 0.05 -0.04 1.64 1.70 1o6iB1 LEU 275 HG 0.13 0.07 0.03 -0.04 1.64 1.82 1o6iB1 LEU 275 HD13 0.08 -0.02 -0.04 -0.04 0.93 0.91 1o6iB1 LEU 275 HD23 0.07 0.01 -0.02 -0.04 0.89 0.92 1o6iB1 MET 276 H 0.16 0.36 -0.41 -0.55 8.47 8.03 1o6iB1 MET 276 HA 0.08 0.03 0.39 -0.75 4.52 4.26 1o6iB1 MET 276 HB2 0.27 0.15 -0.00 -0.04 2.15 2.53 1o6iB1 MET 276 HB3 0.15 -0.22 -0.03 -0.04 2.03 1.89 1o6iB1 MET 276 HG2 0.12 0.03 -0.07 -0.04 2.63 2.68 1o6iB1 MET 276 HG3 0.20 0.21 -0.07 -0.04 2.56 2.87 1o6iB1 MET 276 HE3 0.26 -0.01 -0.08 -0.04 2.10 2.23 1o6iB1 MET 277 H 0.10 0.43 -0.46 -0.55 8.47 7.99 1o6iB1 MET 277 HA 0.10 -0.03 0.78 -0.75 4.52 4.62 1o6iB1 MET 277 HB2 -0.05 0.17 0.06 -0.04 2.15 2.29 1o6iB1 MET 277 HB3 -0.07 -0.05 -0.06 -0.04 2.03 1.81 1o6iB1 MET 277 HG2 -0.06 0.09 -0.08 -0.04 2.63 2.53 1o6iB1 MET 277 HG3 -0.73 -0.03 -0.02 -0.04 2.56 1.74 1o6iB1 MET 277 HE3 -0.24 0.01 -0.00 -0.04 2.10 1.83 1o6iB1 GLU 278 H 0.06 0.01 0.11 -0.55 8.60 8.24 1o6iB1 GLU 278 HA 0.03 0.13 0.34 -0.75 4.29 4.03 1o6iB1 GLU 278 HB2 0.03 0.05 0.20 -0.04 2.09 2.33 1o6iB1 GLU 278 HB3 0.04 -0.08 0.13 -0.04 1.99 2.04 1o6iB1 GLU 278 HG2 0.03 -0.05 -0.12 -0.04 2.34 2.16 1o6iB1 GLU 278 HG3 0.02 -0.00 0.10 -0.04 2.34 2.41 1o6iB1 GLY 279 H 0.02 0.15 0.14 -0.55 8.43 8.20 1o6iB1 GLY 279 HA2 0.02 -0.01 0.30 -0.51 4.01 3.80 1o6iB1 GLY 279 HA3 0.02 0.04 0.43 -0.51 4.01 3.99 1o6iB1 VAL 280 H 0.03 0.38 -0.21 -0.55 8.24 7.89 1o6iB1 VAL 280 HA 0.04 0.15 0.72 -0.75 4.13 4.30 1o6iB1 VAL 280 HB 0.07 0.22 0.08 -0.04 2.12 2.45 1o6iB1 VAL 280 HG13 0.13 -0.03 -0.23 -0.04 0.97 0.80 1o6iB1 VAL 280 HG23 0.03 -0.01 -0.33 -0.04 0.95 0.59 1o6iB1 PRO 281 HA 0.03 0.09 0.57 -0.51 4.44 4.62 1o6iB1 PRO 281 HB2 0.02 -0.06 -0.04 -0.04 2.28 2.15 1o6iB1 PRO 281 HB3 0.01 0.03 0.02 -0.04 2.02 2.05 1o6iB1 PRO 281 HG2 0.02 -0.04 0.02 -0.04 2.03 1.98 1o6iB1 PRO 281 HG3 0.00 0.11 -0.00 -0.04 2.03 2.10 1o6iB1 PRO 281 HD2 0.03 0.08 0.10 -0.04 3.68 3.85 1o6iB1 PRO 281 HD3 0.02 0.28 -0.03 -0.04 3.65 3.88 1o6iB1 SER 282 H 0.03 0.16 0.20 -0.55 8.46 8.31 1o6iB1 SER 282 HA 0.06 0.01 0.32 -0.75 4.49 4.12 1o6iB1 SER 282 HB2 0.03 0.16 -0.01 -0.04 3.95 4.09 1o6iB1 SER 282 HB3 0.04 -0.06 0.16 -0.04 3.93 4.03 1o6iB1 ALA 283 H 0.03 -0.01 -0.17 -0.55 8.40 7.70 1o6iB1 ALA 283 HA 0.05 0.22 0.18 -0.75 4.34 4.04 1o6iB1 ALA 283 HB3 0.02 -0.00 0.03 -0.04 1.41 1.42 1o6iB1 LYS 284 H 0.05 0.33 -0.50 -0.55 8.42 7.74 1o6iB1 LYS 284 HA 0.07 0.30 0.84 -0.75 4.32 4.77 1o6iB1 LYS 284 HB2 0.04 0.08 -0.01 -0.04 1.87 1.94 1o6iB1 LYS 284 HB3 0.03 -0.18 -0.04 -0.04 1.79 1.55 1o6iB1 LYS 284 HG2 -0.12 0.27 -0.04 -0.04 1.46 1.53 1o6iB1 LYS 284 HG3 -0.03 -0.14 -0.10 -0.04 1.46 1.15 1o6iB1 LYS 284 HD2 -0.01 -0.10 -0.07 -0.04 1.69 1.47 1o6iB1 LYS 284 HD3 -0.03 0.01 -0.16 -0.04 1.68 1.45 1o6iB1 LYS 284 HE2 -0.09 0.04 0.05 -0.04 2.99 2.95 1o6iB1 LYS 284 HE3 -0.04 -0.17 -0.02 -0.04 2.99 2.72 1o6iB1 ILE 285 H 0.08 0.59 -0.07 -0.55 8.25 8.30 1o6iB1 ILE 285 HA 0.06 0.08 0.71 -0.75 4.18 4.28 1o6iB1 ILE 285 HB 0.06 0.16 0.23 -0.04 1.89 2.30 1o6iB1 ILE 285 HG12 0.04 -0.08 -0.08 -0.04 1.49 1.34 1o6iB1 ILE 285 HG13 0.07 0.15 -0.10 -0.04 1.21 1.29 1o6iB1 ILE 285 HG23 -0.01 -0.05 -0.15 -0.04 0.93 0.68 1o6iB1 ILE 285 HD13 0.10 -0.01 -0.11 -0.04 0.88 0.82 1o6iB1 VAL 286 H 0.05 0.61 0.38 -0.55 8.24 8.73 1o6iB1 VAL 286 HA 0.02 0.23 0.86 -0.75 4.13 4.48 1o6iB1 VAL 286 HB 0.00 -0.08 -0.12 -0.04 2.12 1.89 1o6iB1 VAL 286 HG13 -0.04 -0.03 -0.67 -0.04 0.97 0.19 1o6iB1 VAL 286 HG23 -0.20 0.03 -0.44 -0.04 0.95 0.30 1o6iB1 MET 287 H 0.07 0.64 0.29 -0.55 8.47 8.93 1o6iB1 MET 287 HA 0.06 0.02 0.74 -0.75 4.52 4.59 1o6iB1 MET 287 HB2 0.12 0.03 0.10 -0.04 2.15 2.36 1o6iB1 MET 287 HB3 0.12 0.04 0.21 -0.04 2.03 2.36 1o6iB1 MET 287 HG2 0.10 0.17 -0.30 -0.04 2.63 2.55 1o6iB1 MET 287 HG3 0.05 -0.05 0.06 -0.04 2.56 2.58 1o6iB1 MET 287 HE3 0.09 0.01 0.00 -0.04 2.10 2.16 1o6iB1 GLY 288 H 0.10 0.20 0.34 -0.55 8.43 8.53 1o6iB1 GLY 288 HA2 0.24 0.17 0.70 -0.51 4.01 4.61 1o6iB1 GLY 288 HA3 0.32 0.03 0.35 -0.51 4.01 4.20 1o6iB1 VAL 289 H 0.27 0.55 0.42 -0.55 8.24 8.93 1o6iB1 VAL 289 HA 0.28 0.25 0.77 -0.75 4.13 4.68 1o6iB1 VAL 289 HB 0.34 -0.02 0.05 -0.04 2.12 2.44 1o6iB1 VAL 289 HG13 0.01 0.04 -0.22 -0.04 0.97 0.76 1o6iB1 VAL 289 HG23 -0.10 0.01 -0.15 -0.04 0.95 0.67 1o6iB1 PRO 290 HA -0.23 0.14 0.85 -0.51 4.44 4.70 1o6iB1 PRO 290 HB2 -0.95 0.09 0.15 -0.04 2.28 1.52 1o6iB1 PRO 290 HB3 -0.73 0.00 0.07 -0.04 2.02 1.32 1o6iB1 PRO 290 HG2 -0.07 -0.04 0.17 -0.04 2.03 2.05 1o6iB1 PRO 290 HG3 -0.06 -0.01 0.07 -0.04 2.03 1.99 1o6iB1 PRO 290 HD2 0.21 0.10 0.24 -0.04 3.68 4.19 1o6iB1 PRO 290 HD3 0.18 0.28 0.14 -0.04 3.65 4.22 1o6iB1 PHE 291 H 0.31 0.70 0.28 -0.55 8.34 9.08 1o6iB1 PHE 291 HA 0.03 0.18 0.77 -0.75 4.62 4.84 1o6iB1 PHE 291 HB2 0.06 0.02 -0.11 -0.04 3.15 3.08 1o6iB1 PHE 291 HB3 -0.02 -0.12 0.06 -0.04 3.06 2.94 1o6iB1 PHE 291 HD2 -0.00 0.03 -0.43 -0.04 7.28 6.84 1o6iB1 PHE 291 HE2 -0.39 0.05 -0.20 -0.04 7.38 6.79 1o6iB1 PHE 291 HZ -1.07 0.08 -0.34 -0.04 7.32 5.95 1o6iB1 TYR 292 H -0.23 0.19 -0.25 -0.55 8.29 7.45 1o6iB1 TYR 292 HA 0.08 0.04 0.92 -0.75 4.56 4.84 1o6iB1 TYR 292 HB2 0.06 0.10 -0.05 -0.04 3.06 3.12 1o6iB1 TYR 292 HB3 0.08 -0.07 -0.14 -0.04 2.98 2.80 1o6iB1 TYR 292 HD2 0.17 0.10 -0.18 -0.04 7.15 7.20 1o6iB1 TYR 292 HE2 0.12 0.03 -0.05 -0.04 6.85 6.91 1o6iB1 GLY 293 H 0.16 0.73 0.34 -0.55 8.43 9.11 1o6iB1 GLY 293 HA2 0.10 0.25 1.13 -0.51 4.01 4.98 1o6iB1 GLY 293 HA3 0.10 -0.05 0.27 -0.51 4.01 3.82 1o6iB1 ARG 294 H 0.13 0.59 0.43 -0.55 8.46 9.07 1o6iB1 ARG 294 HA 0.06 0.34 1.17 -0.75 4.34 5.16 1o6iB1 ARG 294 HB2 0.15 -0.10 0.20 -0.04 1.90 2.12 1o6iB1 ARG 294 HB3 -0.12 0.07 0.09 -0.04 1.80 1.80 1o6iB1 ARG 294 HG2 0.14 0.10 0.11 -0.04 1.67 1.98 1o6iB1 ARG 294 HG3 0.32 -0.11 -0.14 -0.04 1.67 1.69 1o6iB1 ARG 294 HD2 0.18 -0.01 0.13 -0.04 3.22 3.48 1o6iB1 ARG 294 HD3 -0.04 0.00 0.15 -0.04 3.22 3.30 1o6iB1 ALA 295 H -0.04 0.64 0.24 -0.55 8.40 8.69 1o6iB1 ALA 295 HA 0.27 0.28 1.18 -0.75 4.34 5.31 1o6iB1 ALA 295 HB3 0.16 0.01 -0.02 -0.04 1.41 1.51 1o6iB1 PHE 296 H 0.54 0.56 0.42 -0.55 8.34 9.31 1o6iB1 PHE 296 HA 0.08 0.16 0.93 -0.75 4.62 5.05 1o6iB1 PHE 296 HB2 0.11 -0.04 0.03 -0.04 3.15 3.21 1o6iB1 PHE 296 HB3 -0.16 0.05 0.02 -0.04 3.06 2.92 1o6iB1 PHE 296 HD2 -0.44 0.07 -0.12 -0.04 7.28 6.75 1o6iB1 PHE 296 HE2 -0.18 0.13 -0.23 -0.04 7.38 7.07 1o6iB1 PHE 296 HZ -0.19 -0.09 -0.20 -0.04 7.32 6.81 1o6iB1 LYS 297 H -0.22 0.15 0.16 -0.55 8.42 7.95 1o6iB1 LYS 297 HA -0.19 0.28 0.96 -0.75 4.32 4.62 1o6iB1 LYS 297 HB2 -0.66 0.06 0.10 -0.04 1.87 1.33 1o6iB1 LYS 297 HB3 -2.01 -0.03 -0.09 -0.04 1.79 -0.38 1o6iB1 LYS 297 HG2 -0.92 -0.06 -0.07 -0.04 1.46 0.37 1o6iB1 LYS 297 HG3 -0.45 0.00 -0.32 -0.04 1.46 0.65 1o6iB1 LYS 297 HD2 -0.85 0.01 -0.02 -0.04 1.69 0.78 1o6iB1 LYS 297 HD3 -2.89 -0.07 -0.03 -0.04 1.68 -1.36 1o6iB1 LYS 297 HE2 -0.20 -0.08 0.03 -0.04 2.99 2.70 1o6iB1 LYS 297 HE3 -0.18 0.04 0.10 -0.04 2.99 2.90 1o6iB1 GLY 298 H -0.11 0.33 0.27 -0.55 8.43 8.37 1o6iB1 GLY 298 HA2 -0.05 0.06 0.37 -0.51 4.01 3.88 1o6iB1 GLY 298 HA3 -0.05 -0.06 0.55 -0.51 4.01 3.95 1o6iB1 VAL 299 H 0.05 0.43 -0.01 -0.55 8.24 8.16 1o6iB1 VAL 299 HA 0.02 0.43 0.75 -0.75 4.13 4.58 1o6iB1 VAL 299 HB -0.04 0.02 -0.00 -0.04 2.12 2.06 1o6iB1 VAL 299 HG13 0.09 0.01 -0.26 -0.04 0.97 0.76 1o6iB1 VAL 299 HG23 0.24 0.00 -0.50 -0.04 0.95 0.65 1o6iB1 SER 300 H -0.02 0.15 0.16 -0.55 8.46 8.21 1o6iB1 SER 300 HA 0.04 0.11 0.60 -0.75 4.49 4.48 1o6iB1 SER 300 HB2 -0.04 0.01 0.06 -0.04 3.95 3.94 1o6iB1 SER 300 HB3 -0.01 -0.01 0.12 -0.04 3.93 3.99 1o6iB1 GLY 301 H 0.05 0.12 0.13 -0.55 8.43 8.19 1o6iB1 GLY 301 HA2 -0.02 0.05 0.60 -0.51 4.01 4.13 1o6iB1 GLY 301 HA3 0.10 0.05 0.33 -0.51 4.01 3.99 1o6iB1 GLY 302 H -0.06 0.10 0.06 -0.55 8.43 7.99 1o6iB1 GLY 302 HA2 -0.02 0.05 0.38 -0.51 4.01 3.91 1o6iB1 GLY 302 HA3 -0.04 0.32 0.90 -0.51 4.01 4.67 1o6iB1 ASN 303 H -0.16 0.22 -0.35 -0.55 8.53 7.70 1o6iB1 ASN 303 HA -0.08 0.23 0.81 -0.75 4.76 4.97 1o6iB1 ASN 303 HB2 -0.09 0.06 -0.10 -0.04 2.88 2.70 1o6iB1 ASN 303 HB3 -0.23 0.18 0.05 -0.04 2.79 2.75 1o6iB1 ASN 303 HD21 0.01 -0.09 -0.04 -0.04 7.03 6.87 1o6iB1 ASN 303 HD22 -0.00 0.15 -0.08 -0.04 7.74 7.76 1o6iB1 GLY 304 H -0.28 0.06 -0.20 -0.55 8.43 7.47 1o6iB1 GLY 304 HA2 -0.90 0.01 0.24 -0.51 4.01 2.85 1o6iB1 GLY 304 HA3 -0.00 0.09 0.28 -0.51 4.01 3.87 1o6iB1 GLY 305 H -0.40 0.01 -0.39 -0.55 8.43 7.11 1o6iB1 GLY 305 HA2 -0.14 0.20 0.16 -0.51 4.01 3.72 1o6iB1 GLY 305 HA3 0.09 0.14 0.52 -0.51 4.01 4.25 1o6iB1 GLN 306 H -0.45 0.37 -0.51 -0.55 8.47 7.33 1o6iB1 GLN 306 HA -1.42 0.01 0.31 -0.75 4.36 2.51 1o6iB1 GLN 306 HB2 -0.80 0.07 0.03 -0.04 2.15 1.41 1o6iB1 GLN 306 HB3 -1.92 -0.04 -0.11 -0.04 2.02 -0.09 1o6iB1 GLN 306 HG2 -0.95 -0.07 -0.12 -0.04 2.40 1.23 1o6iB1 GLN 306 HG3 -0.75 0.10 -0.09 -0.04 2.39 1.61 1o6iB1 GLN 306 HE21 -0.11 -0.10 -0.05 -0.04 6.97 6.67 1o6iB1 GLN 306 HE22 -0.25 0.33 -0.01 -0.04 7.69 7.73 1o6iB1 TYR 307 H -0.68 0.22 0.04 -0.55 8.29 7.31 1o6iB1 TYR 307 HA -0.29 0.27 0.41 -0.75 4.56 4.19 1o6iB1 TYR 307 HB2 -0.18 0.09 0.10 -0.04 3.06 3.03 1o6iB1 TYR 307 HB3 -0.16 0.02 0.18 -0.04 2.98 2.98 1o6iB1 TYR 307 HD2 -0.20 0.22 0.00 -0.04 7.15 7.14 1o6iB1 TYR 307 HE2 -0.08 -0.10 -0.04 -0.04 6.85 6.58 1o6iB1 SER 308 H -0.35 0.10 -0.13 -0.55 8.46 7.53 1o6iB1 SER 308 HA -0.09 0.18 0.90 -0.75 4.49 4.72 1o6iB1 SER 308 HB2 -0.16 0.02 -0.16 -0.04 3.95 3.60 1o6iB1 SER 308 HB3 -0.21 0.08 -0.03 -0.04 3.93 3.72 1o6iB1 SER 309 H -0.05 0.05 0.22 -0.55 8.46 8.12 1o6iB1 SER 309 HA -0.04 0.32 0.69 -0.75 4.49 4.70 1o6iB1 SER 309 HB2 -0.08 0.05 0.18 -0.04 3.95 4.07 1o6iB1 SER 309 HB3 -0.05 -0.03 0.17 -0.04 3.93 3.97 1o6iB1 HIS 310 H -0.25 0.34 0.29 -0.55 8.41 8.24 1o6iB1 HIS 310 HA -0.03 0.30 0.46 -0.75 4.63 4.61 1o6iB1 HIS 310 HB2 0.07 0.08 0.08 -0.04 3.26 3.45 1o6iB1 HIS 310 HB3 -0.02 0.03 -0.35 -0.04 3.20 2.81 1o6iB1 HIS 310 HD2 -0.03 0.06 -0.26 -0.04 6.97 6.69 1o6iB1 HIS 310 HE1 0.08 0.23 0.09 -0.04 7.75 8.10 1o6iB1 SER 311 H 0.07 0.62 0.22 -0.55 8.46 8.81 1o6iB1 SER 311 HA -0.08 0.19 0.81 -0.75 4.49 4.66 1o6iB1 SER 311 HB2 -0.05 -0.03 0.16 -0.04 3.95 3.99 1o6iB1 SER 311 HB3 -0.06 0.03 -0.02 -0.04 3.93 3.84 1o6iB1 THR 312 H 0.70 0.18 -0.08 -0.55 8.28 8.53 1o6iB1 THR 312 HA 0.08 0.14 0.81 -0.75 4.39 4.66 1o6iB1 THR 312 HB 0.14 0.06 0.15 -0.04 4.32 4.63 1o6iB1 THR 312 HG23 0.18 0.09 0.07 -0.04 1.22 1.51 1o6iB1 PRO 313 HA 0.11 0.00 0.42 -0.51 4.44 4.46 1o6iB1 PRO 313 HB2 0.26 0.04 0.07 -0.04 2.28 2.61 1o6iB1 PRO 313 HB3 0.06 -0.01 0.14 -0.04 2.02 2.16 1o6iB1 PRO 313 HG2 0.28 -0.02 0.13 -0.04 2.03 2.38 1o6iB1 PRO 313 HG3 0.11 0.06 0.12 -0.04 2.03 2.29 1o6iB1 PRO 313 HD2 0.50 0.04 0.25 -0.04 3.68 4.44 1o6iB1 PRO 313 HD3 0.17 0.30 0.39 -0.04 3.65 4.47 1o6iB1 GLY 314 H 0.12 0.03 0.19 -0.55 8.43 8.22 1o6iB1 GLY 314 HA2 0.19 0.15 0.73 -0.51 4.01 4.57 1o6iB1 GLY 314 HA3 0.18 0.03 0.19 -0.51 4.01 3.90 1o6iB1 GLU 315 H 0.10 -0.08 0.07 -0.55 8.60 8.15 1o6iB1 GLU 315 HA 0.09 0.02 0.35 -0.75 4.29 4.01 1o6iB1 GLU 315 HB2 0.05 0.02 0.03 -0.04 2.09 2.14 1o6iB1 GLU 315 HB3 0.05 0.08 0.01 -0.04 1.99 2.09 1o6iB1 GLU 315 HG2 0.03 0.04 0.04 -0.04 2.34 2.40 1o6iB1 GLU 315 HG3 0.05 0.01 0.05 -0.04 2.34 2.41 1o6iB1 ASP 316 H 0.08 0.18 0.14 -0.55 8.40 8.26 1o6iB1 ASP 316 HA 0.11 0.05 0.63 -0.75 4.63 4.66 1o6iB1 ASP 316 HB2 0.09 0.04 -0.09 -0.04 2.71 2.71 1o6iB1 ASP 316 HB3 0.10 -0.03 0.04 -0.04 2.70 2.77 1o6iB1 PRO 317 HA 0.10 0.02 0.31 -0.51 4.44 4.37 1o6iB1 PRO 317 HB2 0.10 0.18 0.07 -0.04 2.28 2.59 1o6iB1 PRO 317 HB3 0.08 -0.03 0.10 -0.04 2.02 2.13 1o6iB1 PRO 317 HG2 0.06 0.09 -0.16 -0.04 2.03 1.98 1o6iB1 PRO 317 HG3 0.06 0.01 0.04 -0.04 2.03 2.10 1o6iB1 PRO 317 HD2 0.06 0.10 0.20 -0.04 3.68 4.00 1o6iB1 PRO 317 HD3 0.07 0.04 0.26 -0.04 3.65 3.98 1o6iB1 TYR 318 H 0.22 0.12 0.14 -0.55 8.29 8.21 1o6iB1 TYR 318 HA 0.09 0.09 0.45 -0.75 4.56 4.43 1o6iB1 TYR 318 HB2 0.05 -0.10 0.26 -0.04 3.06 3.23 1o6iB1 TYR 318 HB3 0.08 0.25 0.29 -0.04 2.98 3.56 1o6iB1 TYR 318 HD2 0.18 0.16 -0.00 -0.04 7.15 7.45 1o6iB1 TYR 318 HE2 0.24 -0.00 -0.14 -0.04 6.85 6.91 1o6iB1 PRO 319 HA -0.06 0.12 0.47 -0.51 4.44 4.46 1o6iB1 PRO 319 HB2 -0.08 -0.02 0.02 -0.04 2.28 2.16 1o6iB1 PRO 319 HB3 -0.04 0.04 0.07 -0.04 2.02 2.05 1o6iB1 PRO 319 HG2 -0.26 -0.03 0.09 -0.04 2.03 1.79 1o6iB1 PRO 319 HG3 -0.07 -0.06 0.09 -0.04 2.03 1.95 1o6iB1 PRO 319 HD2 -0.45 0.02 0.24 -0.04 3.68 3.45 1o6iB1 PRO 319 HD3 -0.01 0.29 0.19 -0.04 3.65 4.08 1o6iB1 SER 320 H -0.88 0.06 -0.08 -0.55 8.46 7.01 1o6iB1 SER 320 HA -0.12 0.19 0.74 -0.75 4.49 4.54 1o6iB1 SER 320 HB2 -0.14 0.05 0.07 -0.04 3.95 3.89 1o6iB1 SER 320 HB3 -0.46 0.06 0.10 -0.04 3.93 3.58 1o6iB1 THR 321 H -0.06 0.07 0.16 -0.55 8.28 7.91 1o6iB1 THR 321 HA -0.12 0.30 0.80 -0.75 4.39 4.62 1o6iB1 THR 321 HB -0.05 0.07 -0.02 -0.04 4.32 4.27 1o6iB1 THR 321 HG23 -0.07 -0.02 -0.06 -0.04 1.22 1.04 1o6iB1 ASP 322 H 0.01 -0.05 -0.00 -0.55 8.40 7.81 1o6iB1 ASP 322 HA -0.09 0.08 0.48 -0.75 4.63 4.34 1o6iB1 ASP 322 HB2 0.08 0.01 0.09 -0.04 2.71 2.85 1o6iB1 ASP 322 HB3 0.27 -0.02 0.15 -0.04 2.70 3.06 1o6iB1 TYR 323 H -0.12 0.23 0.09 -0.55 8.29 7.94 1o6iB1 TYR 323 HA -0.40 0.12 0.83 -0.75 4.56 4.35 1o6iB1 TYR 323 HB2 -0.09 0.00 0.12 -0.04 3.06 3.05 1o6iB1 TYR 323 HB3 -0.24 -0.04 -0.10 -0.04 2.98 2.56 1o6iB1 TYR 323 HD2 -0.16 -0.02 -0.21 -0.04 7.15 6.72 1o6iB1 TYR 323 HE2 0.06 0.09 -0.13 -0.04 6.85 6.82 1o6iB1 TRP 324 H -0.76 0.25 -0.04 -0.55 7.97 6.87 1o6iB1 TRP 324 HA 0.01 0.18 0.51 -0.75 4.62 4.57 1o6iB1 TRP 324 HB2 0.01 0.02 0.06 -0.04 3.23 3.28 1o6iB1 TRP 324 HB3 0.03 0.01 -0.06 -0.04 3.23 3.18 1o6iB1 TRP 324 HD1 0.13 0.00 -0.10 -0.04 7.22 7.21 1o6iB1 TRP 324 HE1 0.26 0.03 0.02 -0.04 10.20 10.47 1o6iB1 TRP 324 HE3 0.01 -0.05 -0.54 -0.04 7.59 6.97 1o6iB1 TRP 324 HZ2 0.01 0.04 -0.08 -0.04 7.44 7.37 1o6iB1 TRP 324 HZ3 0.04 -0.04 -0.33 -0.04 7.13 6.76 1o6iB1 TRP 324 HH2 -0.05 0.19 -0.45 -0.04 7.19 6.84 1o6iB1 LEU 325 H -0.43 0.10 -0.23 -0.55 8.37 7.27 1o6iB1 LEU 325 HA 0.17 0.11 0.61 -0.75 4.35 4.48 1o6iB1 LEU 325 HB2 -0.55 0.19 0.09 -0.04 1.64 1.32 1o6iB1 LEU 325 HB3 -0.31 -0.08 0.14 -0.04 1.64 1.34 1o6iB1 LEU 325 HG -0.13 -0.01 -0.20 -0.04 1.64 1.26 1o6iB1 LEU 325 HD13 0.16 0.00 -0.09 -0.04 0.93 0.95 1o6iB1 LEU 325 HD23 -0.21 0.03 -0.15 -0.04 0.89 0.53 1o6iB1 VAL 326 H 0.02 0.26 0.05 -0.55 8.24 8.03 1o6iB1 VAL 326 HA -0.08 0.02 0.24 -0.75 4.13 3.56 1o6iB1 VAL 326 HB -0.20 -0.03 0.07 -0.04 2.12 1.91 1o6iB1 VAL 326 HG13 -0.05 0.02 -0.12 -0.04 0.97 0.78 1o6iB1 VAL 326 HG23 -0.13 0.04 0.03 -0.04 0.95 0.85 1o6iB1 GLY 327 H -0.25 0.16 0.10 -0.55 8.43 7.90 1o6iB1 GLY 327 HA2 -0.70 0.03 0.33 -0.51 4.01 3.16 1o6iB1 GLY 327 HA3 -1.29 0.14 0.51 -0.51 4.01 2.86 1o6iB1 CYS 328 H -0.21 0.54 -0.43 -0.55 8.50 7.85 1o6iB1 CYS 328 HA -0.19 0.08 0.70 -0.75 4.58 4.41 1o6iB1 CYS 328 HB2 -0.22 0.07 -0.09 -0.04 2.97 2.69 1o6iB1 CYS 328 HB3 -0.23 0.15 0.15 -0.04 2.97 3.00 1o6iB1 GLU 329 H -0.12 0.37 0.09 -0.55 8.60 8.39 1o6iB1 GLU 329 HA -0.10 0.15 0.49 -0.75 4.29 4.07 1o6iB1 GLU 329 HB2 -0.05 0.01 0.07 -0.04 2.09 2.08 1o6iB1 GLU 329 HB3 -0.05 0.04 0.05 -0.04 1.99 1.99 1o6iB1 GLU 329 HG2 -0.04 0.01 -0.07 -0.04 2.34 2.21 1o6iB1 GLU 329 HG3 -0.05 0.07 -0.06 -0.04 2.34 2.26 1o6iB1 GLU 330 H -0.12 0.10 -0.08 -0.55 8.60 7.96 1o6iB1 GLU 330 HA -0.09 0.13 0.44 -0.75 4.29 4.03 1o6iB1 GLU 330 HB2 -0.09 0.04 0.13 -0.04 2.09 2.13 1o6iB1 GLU 330 HB3 -0.12 -0.06 0.09 -0.04 1.99 1.86 1o6iB1 GLU 330 HG2 -0.09 0.06 -0.15 -0.04 2.34 2.12 1o6iB1 GLU 330 HG3 -0.06 0.09 0.05 -0.04 2.34 2.38 1o6iB1 CYS 331 H -0.20 0.09 -0.43 -0.55 8.50 7.41 1o6iB1 CYS 331 HA -0.27 0.15 0.36 -0.75 4.58 4.07 1o6iB1 CYS 331 HB2 -0.32 0.29 0.03 -0.04 2.97 2.93 1o6iB1 CYS 331 HB3 -0.45 -0.07 -0.21 -0.04 2.97 2.20 1o6iB1 VAL 332 H -0.25 0.22 -0.44 -0.55 8.24 7.22 1o6iB1 VAL 332 HA -0.83 0.08 0.49 -0.75 4.13 3.11 1o6iB1 VAL 332 HB -0.11 0.14 0.16 -0.04 2.12 2.27 1o6iB1 VAL 332 HG13 0.05 0.00 -0.05 -0.04 0.97 0.94 1o6iB1 VAL 332 HG23 -0.06 0.02 0.01 -0.04 0.95 0.88 1o6iB1 ARG 333 H -0.15 0.33 -0.06 -0.55 8.46 8.04 1o6iB1 ARG 333 HA -0.06 0.05 0.44 -0.75 4.34 4.02 1o6iB1 ARG 333 HB2 -0.06 -0.04 0.13 -0.04 1.90 1.89 1o6iB1 ARG 333 HB3 -0.08 0.07 0.24 -0.04 1.80 1.98 1o6iB1 ARG 333 HG2 -0.03 0.03 -0.23 -0.04 1.67 1.40 1o6iB1 ARG 333 HG3 -0.02 0.01 0.04 -0.04 1.67 1.65 1o6iB1 ARG 333 HD2 -0.01 0.07 -0.00 -0.04 3.22 3.24 1o6iB1 ARG 333 HD3 -0.03 -0.07 0.02 -0.04 3.22 3.10 1o6iB1 ASP 334 H -0.16 0.51 -0.12 -0.55 8.40 8.09 1o6iB1 ASP 334 HA -0.06 0.14 0.66 -0.75 4.63 4.62 1o6iB1 ASP 334 HB2 -0.13 0.01 0.04 -0.04 2.71 2.59 1o6iB1 ASP 334 HB3 -0.06 -0.05 0.10 -0.04 2.70 2.65 1o6iB1 LYS 335 H -0.30 0.13 -0.68 -0.55 8.42 7.01 1o6iB1 LYS 335 HA -0.61 0.03 0.32 -0.75 4.32 3.30 1o6iB1 LYS 335 HB2 0.02 0.11 -0.03 -0.04 1.87 1.93 1o6iB1 LYS 335 HB3 0.16 -0.02 0.20 -0.04 1.79 2.09 1o6iB1 LYS 335 HG2 0.08 0.03 0.01 -0.04 1.46 1.54 1o6iB1 LYS 335 HG3 -0.02 0.08 -0.31 -0.04 1.46 1.17 1o6iB1 LYS 335 HD2 0.06 -0.03 -0.05 -0.04 1.69 1.63 1o6iB1 LYS 335 HD3 0.12 -0.02 0.00 -0.04 1.68 1.74 1o6iB1 LYS 335 HE2 0.03 0.05 -0.01 -0.04 2.99 3.02 1o6iB1 LYS 335 HE3 0.05 -0.07 -0.00 -0.04 2.99 2.93 1o6iB1 ASP 336 H -0.41 0.40 -0.08 -0.55 8.40 7.76 1o6iB1 ASP 336 HA -0.46 0.15 0.67 -0.75 4.63 4.24 1o6iB1 ASP 336 HB2 -0.07 0.20 -0.23 -0.04 2.71 2.57 1o6iB1 ASP 336 HB3 -0.16 -0.06 0.06 -0.04 2.70 2.49 1o6iB1 PRO 337 HA -0.62 0.11 0.58 -0.51 4.44 4.01 1o6iB1 PRO 337 HB2 -2.26 -0.03 0.07 -0.04 2.28 0.02 1o6iB1 PRO 337 HB3 -0.92 -0.06 0.07 -0.04 2.02 1.06 1o6iB1 PRO 337 HG2 -1.15 0.08 -0.04 -0.04 2.03 0.88 1o6iB1 PRO 337 HG3 -1.22 0.17 0.11 -0.04 2.03 1.05 1o6iB1 PRO 337 HD2 -1.73 0.15 0.19 -0.04 3.68 2.25 1o6iB1 PRO 337 HD3 -0.70 0.21 -0.03 -0.04 3.65 3.08 1o6iB1 ARG 338 H -0.39 0.09 -0.38 -0.55 8.46 7.23 1o6iB1 ARG 338 HA -0.12 0.21 0.69 -0.75 4.34 4.36 1o6iB1 ARG 338 HB2 -0.07 -0.00 0.07 -0.04 1.90 1.85 1o6iB1 ARG 338 HB3 -0.06 0.02 0.20 -0.04 1.80 1.91 1o6iB1 ARG 338 HG2 0.31 0.08 0.04 -0.04 1.67 2.06 1o6iB1 ARG 338 HG3 -0.04 -0.13 -0.03 -0.04 1.67 1.43 1o6iB1 ARG 338 HD2 0.13 0.06 0.07 -0.04 3.22 3.45 1o6iB1 ARG 338 HD3 0.39 0.03 0.06 -0.04 3.22 3.65 1o6iB1 ILE 339 H -0.20 0.30 -0.16 -0.55 8.25 7.64 1o6iB1 ILE 339 HA 0.01 0.37 1.05 -0.75 4.18 4.86 1o6iB1 ILE 339 HB -0.09 0.00 0.02 -0.04 1.89 1.78 1o6iB1 ILE 339 HG12 -0.05 -0.11 -0.38 -0.04 1.49 0.91 1o6iB1 ILE 339 HG13 -0.06 -0.02 -0.08 -0.04 1.21 1.01 1o6iB1 ILE 339 HG23 -0.04 0.00 -0.14 -0.04 0.93 0.70 1o6iB1 ILE 339 HD13 0.06 0.07 0.06 -0.04 0.88 1.03 1o6iB1 ALA 340 H 0.04 0.56 0.24 -0.55 8.40 8.70 1o6iB1 ALA 340 HA -0.09 0.10 0.76 -0.75 4.34 4.35 1o6iB1 ALA 340 HB3 -0.15 0.01 -0.11 -0.04 1.41 1.11 1o6iB1 SER 341 H -0.06 0.12 0.16 -0.55 8.46 8.13 1o6iB1 SER 341 HA 0.09 0.16 0.67 -0.75 4.49 4.66 1o6iB1 SER 341 HB2 -0.04 0.17 0.33 -0.04 3.95 4.37 1o6iB1 SER 341 HB3 -0.05 0.09 0.18 -0.04 3.93 4.10 1o6iB1 TYR 342 H 0.13 0.87 0.46 -0.55 8.29 9.20 1o6iB1 TYR 342 HA -0.13 0.02 0.41 -0.75 4.56 4.11 1o6iB1 TYR 342 HB2 -0.12 0.06 0.05 -0.04 3.06 3.01 1o6iB1 TYR 342 HB3 -0.17 0.14 0.20 -0.04 2.98 3.11 1o6iB1 TYR 342 HD2 -0.08 0.02 -0.02 -0.04 7.15 7.03 1o6iB1 TYR 342 HE2 -0.02 -0.03 -0.01 -0.04 6.85 6.74 1o6iB1 ARG 343 H -0.03 0.58 -0.09 -0.55 8.46 8.36 1o6iB1 ARG 343 HA -0.17 -0.07 0.30 -0.75 4.34 3.65 1o6iB1 ARG 343 HB2 -0.03 0.32 -0.37 -0.04 1.90 1.78 1o6iB1 ARG 343 HB3 -0.07 -0.07 0.04 -0.04 1.80 1.65 1o6iB1 ARG 343 HG2 -0.06 -0.02 -0.19 -0.04 1.67 1.35 1o6iB1 ARG 343 HG3 -0.05 -0.16 0.05 -0.04 1.67 1.47 1o6iB1 ARG 343 HD2 0.02 0.03 0.03 -0.04 3.22 3.25 1o6iB1 ARG 343 HD3 -0.01 0.14 0.01 -0.04 3.22 3.31 1o6iB1 GLN 344 H -0.15 0.11 -0.28 -0.55 8.47 7.61 1o6iB1 GLN 344 HA -0.14 0.08 0.47 -0.75 4.36 4.02 1o6iB1 GLN 344 HB2 -0.12 -0.00 0.12 -0.04 2.15 2.11 1o6iB1 GLN 344 HB3 -0.15 0.08 0.12 -0.04 2.02 2.03 1o6iB1 GLN 344 HG2 -0.15 -0.08 0.03 -0.04 2.40 2.15 1o6iB1 GLN 344 HG3 -0.19 0.09 -0.22 -0.04 2.39 2.03 1o6iB1 GLN 344 HE21 -0.08 0.09 0.12 -0.04 6.97 7.05 1o6iB1 GLN 344 HE22 -0.13 -0.07 0.22 -0.04 7.69 7.67 1o6iB1 LEU 345 H -0.29 0.61 -0.11 -0.55 8.37 8.03 1o6iB1 LEU 345 HA -0.37 0.04 0.34 -0.75 4.35 3.60 1o6iB1 LEU 345 HB2 -0.49 0.06 0.07 -0.04 1.64 1.24 1o6iB1 LEU 345 HB3 -0.65 -0.03 -0.10 -0.04 1.64 0.83 1o6iB1 LEU 345 HG -0.25 0.05 -0.17 -0.04 1.64 1.22 1o6iB1 LEU 345 HD13 -0.34 -0.02 -0.18 -0.04 0.93 0.35 1o6iB1 LEU 345 HD23 -0.37 -0.00 -0.15 -0.04 0.89 0.33 1o6iB1 GLU 346 H -0.54 0.60 -0.30 -0.55 8.60 7.82 1o6iB1 GLU 346 HA -0.30 0.02 0.40 -0.75 4.29 3.65 1o6iB1 GLU 346 HB2 -0.94 0.05 0.10 -0.04 2.09 1.25 1o6iB1 GLU 346 HB3 -0.34 0.13 0.12 -0.04 1.99 1.85 1o6iB1 GLU 346 HG2 -0.12 0.03 -0.09 -0.04 2.34 2.11 1o6iB1 GLU 346 HG3 -0.14 -0.02 0.03 -0.04 2.34 2.17 1o6iB1 GLN 347 H -0.20 0.38 -0.15 -0.55 8.47 7.95 1o6iB1 GLN 347 HA -0.05 0.04 0.46 -0.75 4.36 4.05 1o6iB1 GLN 347 HB2 -0.10 0.08 0.24 -0.04 2.15 2.33 1o6iB1 GLN 347 HB3 -0.02 0.01 0.02 -0.04 2.02 1.99 1o6iB1 GLN 347 HG2 -0.03 -0.00 0.06 -0.04 2.40 2.39 1o6iB1 GLN 347 HG3 -0.08 0.02 0.09 -0.04 2.39 2.38 1o6iB1 GLN 347 HE21 -0.03 -0.00 -0.01 -0.04 6.97 6.89 1o6iB1 GLN 347 HE22 -0.04 -0.04 0.01 -0.04 7.69 7.57 1o6iB1 MET 348 H -0.15 0.54 -0.20 -0.55 8.47 8.12 1o6iB1 MET 348 HA 0.18 0.05 0.37 -0.75 4.52 4.37 1o6iB1 MET 348 HB2 -0.31 0.10 0.08 -0.04 2.15 1.98 1o6iB1 MET 348 HB3 -0.24 -0.05 -0.05 -0.04 2.03 1.65 1o6iB1 MET 348 HG2 -0.31 0.04 -0.14 -0.04 2.63 2.18 1o6iB1 MET 348 HG3 -0.19 0.04 -0.09 -0.04 2.56 2.29 1o6iB1 MET 348 HE3 -0.47 0.04 -0.19 -0.04 2.10 1.44 1o6iB1 LEU 349 H -0.11 0.37 -0.43 -0.55 8.37 7.66 1o6iB1 LEU 349 HA 0.06 -0.01 0.52 -0.75 4.35 4.16 1o6iB1 LEU 349 HB2 -0.09 0.15 0.14 -0.04 1.64 1.81 1o6iB1 LEU 349 HB3 -0.01 -0.04 0.05 -0.04 1.64 1.59 1o6iB1 LEU 349 HG -0.17 0.11 -0.04 -0.04 1.64 1.50 1o6iB1 LEU 349 HD13 -0.02 -0.03 -0.06 -0.04 0.93 0.79 1o6iB1 LEU 349 HD23 0.04 -0.02 -0.10 -0.04 0.89 0.76 1o6iB1 GLN 350 H 0.00 0.39 -0.35 -0.55 8.47 7.97 1o6iB1 GLN 350 HA -0.01 0.13 0.86 -0.75 4.36 4.59 1o6iB1 GLN 350 HB2 -0.01 0.06 0.15 -0.04 2.15 2.30 1o6iB1 GLN 350 HB3 -0.02 -0.04 0.17 -0.04 2.02 2.09 1o6iB1 GLN 350 HG2 -0.03 0.11 -0.04 -0.04 2.40 2.39 1o6iB1 GLN 350 HG3 -0.02 -0.07 0.00 -0.04 2.39 2.26 1o6iB1 GLN 350 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 1o6iB1 GLN 350 HE22 -0.02 -0.03 -0.06 -0.04 7.69 7.54 1o6iB1 GLY 351 H 0.10 0.23 -0.38 -0.55 8.43 7.83 1o6iB1 GLY 351 HA2 -0.12 0.15 0.64 -0.51 4.01 4.16 1o6iB1 GLY 351 HA3 -0.09 0.00 0.29 -0.51 4.01 3.70 1o6iB1 ASN 352 H -0.03 0.16 -0.35 -0.55 8.53 7.76 1o6iB1 ASN 352 HA -0.03 -0.04 0.32 -0.75 4.76 4.27 1o6iB1 ASN 352 HB2 -0.09 0.03 -0.17 -0.04 2.88 2.61 1o6iB1 ASN 352 HB3 -0.15 0.14 0.07 -0.04 2.79 2.81 1o6iB1 ASN 352 HD21 -0.04 -0.02 0.02 -0.04 7.03 6.94 1o6iB1 ASN 352 HD22 -0.07 0.03 0.02 -0.04 7.74 7.68 1o6iB1 TYR 353 H 0.20 0.11 -0.07 -0.55 8.29 7.97 1o6iB1 TYR 353 HA 0.04 0.26 0.78 -0.75 4.56 4.88 1o6iB1 TYR 353 HB2 0.29 0.02 -0.04 -0.04 3.06 3.30 1o6iB1 TYR 353 HB3 0.11 -0.05 -0.02 -0.04 2.98 2.98 1o6iB1 TYR 353 HD2 0.07 0.08 0.01 -0.04 7.15 7.26 1o6iB1 TYR 353 HE2 0.02 -0.01 -0.00 -0.04 6.85 6.81 1o6iB1 GLY 354 H 0.06 0.05 -0.04 -0.55 8.43 7.96 1o6iB1 GLY 354 HA2 -0.12 0.04 0.25 -0.51 4.01 3.68 1o6iB1 GLY 354 HA3 -0.25 0.16 0.71 -0.51 4.01 4.11 1o6iB1 TYR 355 H 0.18 0.03 0.02 -0.55 8.29 7.97 1o6iB1 TYR 355 HA 0.01 0.20 0.77 -0.75 4.56 4.78 1o6iB1 TYR 355 HB2 0.06 -0.01 -0.04 -0.04 3.06 3.03 1o6iB1 TYR 355 HB3 0.04 0.01 -0.14 -0.04 2.98 2.85 1o6iB1 TYR 355 HD2 0.13 -0.03 -0.24 -0.04 7.15 6.98 1o6iB1 TYR 355 HE2 -0.02 0.08 -0.15 -0.04 6.85 6.72 1o6iB1 GLN 356 H 0.14 0.57 0.38 -0.55 8.47 9.01 1o6iB1 GLN 356 HA 0.06 0.17 0.89 -0.75 4.36 4.73 1o6iB1 GLN 356 HB2 0.13 -0.06 0.14 -0.04 2.15 2.33 1o6iB1 GLN 356 HB3 0.06 0.05 0.02 -0.04 2.02 2.11 1o6iB1 GLN 356 HG2 0.02 0.04 -0.06 -0.04 2.40 2.36 1o6iB1 GLN 356 HG3 -0.00 0.05 0.03 -0.04 2.39 2.42 1o6iB1 GLN 356 HE21 0.19 -0.01 -0.01 -0.04 6.97 7.11 1o6iB1 GLN 356 HE22 0.01 -0.09 0.01 -0.04 7.69 7.58 1o6iB1 ARG 357 H 0.05 0.21 0.12 -0.55 8.46 8.29 1o6iB1 ARG 357 HA 0.07 0.15 0.80 -0.75 4.34 4.61 1o6iB1 ARG 357 HB2 0.07 -0.01 0.06 -0.04 1.90 1.98 1o6iB1 ARG 357 HB3 0.05 0.00 0.17 -0.04 1.80 1.98 1o6iB1 ARG 357 HG2 0.23 0.02 -0.02 -0.04 1.67 1.85 1o6iB1 ARG 357 HG3 0.14 -0.04 -0.04 -0.04 1.67 1.70 1o6iB1 ARG 357 HD2 0.06 -0.02 -0.12 -0.04 3.22 3.11 1o6iB1 ARG 357 HD3 0.11 0.16 -0.36 -0.04 3.22 3.09 1o6iB1 LEU 358 H -0.22 0.82 0.41 -0.55 8.37 8.84 1o6iB1 LEU 358 HA -0.06 0.16 0.84 -0.75 4.35 4.54 1o6iB1 LEU 358 HB2 -1.46 0.06 -0.02 -0.04 1.64 0.18 1o6iB1 LEU 358 HB3 -0.41 -0.02 0.04 -0.04 1.64 1.20 1o6iB1 LEU 358 HG -0.08 -0.06 -0.48 -0.04 1.64 0.98 1o6iB1 LEU 358 HD13 0.05 0.01 -0.07 -0.04 0.93 0.88 1o6iB1 LEU 358 HD23 0.01 0.02 -0.05 -0.04 0.89 0.84 1o6iB1 TRP 359 H 0.16 0.25 0.16 -0.55 7.97 7.99 1o6iB1 TRP 359 HA 0.03 0.18 0.92 -0.75 4.62 4.99 1o6iB1 TRP 359 HB2 -0.02 0.03 -0.20 -0.04 3.23 2.99 1o6iB1 TRP 359 HB3 -0.00 -0.00 0.02 -0.04 3.23 3.21 1o6iB1 TRP 359 HD1 -0.01 -0.06 -0.31 -0.04 7.22 6.81 1o6iB1 TRP 359 HE1 -0.11 0.05 -0.15 -0.04 10.20 9.95 1o6iB1 TRP 359 HE3 -0.05 0.01 -0.20 -0.04 7.59 7.31 1o6iB1 TRP 359 HZ2 -0.40 0.10 -0.13 -0.04 7.44 6.97 1o6iB1 TRP 359 HZ3 -0.07 -0.16 -0.15 -0.04 7.13 6.71 1o6iB1 TRP 359 HH2 0.10 0.08 -0.41 -0.04 7.19 6.92 1o6iB1 ASN 360 H -0.60 0.65 0.22 -0.55 8.53 8.25 1o6iB1 ASN 360 HA -0.04 0.17 0.89 -0.75 4.76 5.03 1o6iB1 ASN 360 HB2 -0.14 0.11 0.04 -0.04 2.88 2.85 1o6iB1 ASN 360 HB3 -0.57 0.01 0.25 -0.04 2.79 2.43 1o6iB1 ASN 360 HD21 0.06 0.00 0.03 -0.04 7.03 7.08 1o6iB1 ASN 360 HD22 -0.02 0.11 0.01 -0.04 7.74 7.79 1o6iB1 ASP 361 H -0.01 0.27 0.10 -0.55 8.40 8.20 1o6iB1 ASP 361 HA -0.09 0.16 0.49 -0.75 4.63 4.44 1o6iB1 ASP 361 HB2 0.27 0.03 0.05 -0.04 2.71 3.02 1o6iB1 ASP 361 HB3 0.10 0.02 0.03 -0.04 2.70 2.81 1o6iB1 LYS 362 H -0.14 -0.06 -0.37 -0.55 8.42 7.30 1o6iB1 LYS 362 HA -0.02 0.14 0.69 -0.75 4.32 4.38 1o6iB1 LYS 362 HB2 -0.05 -0.14 0.09 -0.04 1.87 1.73 1o6iB1 LYS 362 HB3 -0.01 0.18 -0.09 -0.04 1.79 1.83 1o6iB1 LYS 362 HG2 -0.00 -0.04 -0.03 -0.04 1.46 1.35 1o6iB1 LYS 362 HG3 0.00 -0.05 0.06 -0.04 1.46 1.43 1o6iB1 LYS 362 HD2 -0.01 0.07 -0.14 -0.04 1.69 1.57 1o6iB1 LYS 362 HD3 -0.00 -0.02 -0.12 -0.04 1.68 1.49 1o6iB1 LYS 362 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1o6iB1 LYS 362 HE3 -0.00 0.09 -0.10 -0.04 2.99 2.93 1o6iB1 THR 363 H -0.23 -0.03 -0.03 -0.55 8.28 7.44 1o6iB1 THR 363 HA -0.09 0.28 0.49 -0.75 4.39 4.32 1o6iB1 THR 363 HB -0.28 -0.08 0.19 -0.04 4.32 4.11 1o6iB1 THR 363 HG23 -0.11 0.03 0.04 -0.04 1.22 1.14 1o6iB1 LYS 364 H -0.47 0.12 -0.33 -0.55 8.42 7.19 1o6iB1 LYS 364 HA -0.82 0.05 0.27 -0.75 4.32 3.06 1o6iB1 LYS 364 HB2 -0.22 0.09 0.15 -0.04 1.87 1.85 1o6iB1 LYS 364 HB3 -0.48 -0.05 0.23 -0.04 1.79 1.46 1o6iB1 LYS 364 HG2 -0.09 0.07 -0.33 -0.04 1.46 1.07 1o6iB1 LYS 364 HG3 -0.24 0.08 -0.04 -0.04 1.46 1.21 1o6iB1 LYS 364 HD2 -0.97 -0.06 -0.01 -0.04 1.69 0.60 1o6iB1 LYS 364 HD3 -0.21 -0.13 -0.05 -0.04 1.68 1.24 1o6iB1 LYS 364 HE2 -0.02 0.10 -0.08 -0.04 2.99 2.95 1o6iB1 LYS 364 HE3 -0.07 0.08 -0.18 -0.04 2.99 2.78 1o6iB1 THR 365 H -1.03 0.16 0.05 -0.55 8.28 6.91 1o6iB1 THR 365 HA -0.51 0.17 1.00 -0.75 4.39 4.30 1o6iB1 THR 365 HB -0.22 0.21 0.11 -0.04 4.32 4.39 1o6iB1 THR 365 HG23 -0.18 0.03 -0.19 -0.04 1.22 0.83 1o6iB1 PRO 366 HA 0.14 0.20 0.82 -0.51 4.44 5.09 1o6iB1 PRO 366 HB2 -0.10 0.07 0.02 -0.04 2.28 2.22 1o6iB1 PRO 366 HB3 0.30 -0.05 0.04 -0.04 2.02 2.27 1o6iB1 PRO 366 HG2 -1.21 0.10 -0.21 -0.04 2.03 0.67 1o6iB1 PRO 366 HG3 -0.47 -0.14 -0.12 -0.04 2.03 1.26 1o6iB1 PRO 366 HD2 -0.28 0.31 0.44 -0.04 3.68 4.11 1o6iB1 PRO 366 HD3 -0.00 -0.02 0.26 -0.04 3.65 3.85 1o6iB1 TYR 367 H -0.01 0.67 0.37 -0.55 8.29 8.77 1o6iB1 TYR 367 HA 0.07 0.13 0.63 -0.75 4.56 4.62 1o6iB1 TYR 367 HB2 -0.35 0.13 0.15 -0.04 3.06 2.95 1o6iB1 TYR 367 HB3 0.07 0.00 0.00 -0.04 2.98 3.01 1o6iB1 TYR 367 HD2 0.17 0.09 -0.29 -0.04 7.15 7.08 1o6iB1 TYR 367 HE2 0.05 0.01 -0.29 -0.04 6.85 6.58 1o6iB1 LEU 368 H 0.08 0.51 0.37 -0.55 8.37 8.78 1o6iB1 LEU 368 HA 0.11 0.35 1.11 -0.75 4.35 5.17 1o6iB1 LEU 368 HB2 0.03 -0.08 0.03 -0.04 1.64 1.57 1o6iB1 LEU 368 HB3 0.15 -0.00 -0.05 -0.04 1.64 1.69 1o6iB1 LEU 368 HG -0.15 -0.03 -0.14 -0.04 1.64 1.28 1o6iB1 LEU 368 HD13 -0.51 0.00 -0.14 -0.04 0.93 0.24 1o6iB1 LEU 368 HD23 0.03 0.02 -0.20 -0.04 0.89 0.70 1o6iB1 TYR 369 H 0.26 0.46 0.35 -0.55 8.29 8.81 1o6iB1 TYR 369 HA 0.27 0.39 0.96 -0.75 4.56 5.42 1o6iB1 TYR 369 HB2 0.29 0.28 -0.00 -0.04 3.06 3.59 1o6iB1 TYR 369 HB3 0.11 -0.09 0.13 -0.04 2.98 3.09 1o6iB1 TYR 369 HD2 0.15 0.16 -0.06 -0.04 7.15 7.36 1o6iB1 TYR 369 HE2 0.06 0.06 -0.20 -0.04 6.85 6.74 1o6iB1 HIS 370 H 0.04 0.66 0.13 -0.55 8.41 8.70 1o6iB1 HIS 370 HA -0.30 0.34 0.99 -0.75 4.63 4.91 1o6iB1 HIS 370 HB2 -0.20 0.03 -0.06 -0.04 3.26 2.99 1o6iB1 HIS 370 HB3 -0.13 -0.18 0.21 -0.04 3.20 3.06 1o6iB1 HIS 370 HD2 -1.56 -0.07 -0.39 -0.04 6.97 4.91 1o6iB1 HIS 370 HE1 -0.12 0.04 -0.00 -0.04 7.75 7.62 1o6iB1 ALA 371 H -0.63 0.29 0.05 -0.55 8.40 7.56 1o6iB1 ALA 371 HA -0.66 0.07 0.35 -0.75 4.34 3.35 1o6iB1 ALA 371 HB3 -0.17 0.02 0.08 -0.04 1.41 1.30 1o6iB1 GLN 372 H -0.35 0.11 -0.05 -0.55 8.47 7.63 1o6iB1 GLN 372 HA -0.04 0.10 0.36 -0.75 4.36 4.03 1o6iB1 GLN 372 HB2 -0.15 -0.02 0.12 -0.04 2.15 2.07 1o6iB1 GLN 372 HB3 0.01 -0.00 0.08 -0.04 2.02 2.07 1o6iB1 GLN 372 HG2 0.04 0.04 -0.10 -0.04 2.40 2.34 1o6iB1 GLN 372 HG3 -0.01 -0.00 0.05 -0.04 2.39 2.38 1o6iB1 GLN 372 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.94 1o6iB1 GLN 372 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.63 1o6iB1 ASN 373 H 0.58 0.01 -0.21 -0.55 8.53 8.37 1o6iB1 ASN 373 HA 0.04 0.27 0.94 -0.75 4.76 5.26 1o6iB1 ASN 373 HB2 -0.27 -0.06 0.05 -0.04 2.88 2.55 1o6iB1 ASN 373 HB3 -0.05 0.02 0.11 -0.04 2.79 2.83 1o6iB1 ASN 373 HD21 -0.02 0.00 -0.01 -0.04 7.03 6.96 1o6iB1 ASN 373 HD22 -0.08 0.03 0.03 -0.04 7.74 7.68 1o6iB1 GLY 374 H 0.03 0.33 -0.13 -0.55 8.43 8.11 1o6iB1 GLY 374 HA2 0.10 0.06 0.29 -0.51 4.01 3.95 1o6iB1 GLY 374 HA3 0.05 0.07 0.49 -0.51 4.01 4.11 1o6iB1 LEU 375 H 0.11 0.21 0.17 -0.55 8.37 8.31 1o6iB1 LEU 375 HA 0.19 0.38 1.05 -0.75 4.35 5.21 1o6iB1 LEU 375 HB2 0.28 -0.14 -0.02 -0.04 1.64 1.72 1o6iB1 LEU 375 HB3 0.32 0.06 0.03 -0.04 1.64 2.02 1o6iB1 LEU 375 HG -0.00 -0.12 -0.25 -0.04 1.64 1.22 1o6iB1 LEU 375 HD13 -0.02 0.00 0.02 -0.04 0.93 0.89 1o6iB1 LEU 375 HD23 0.13 0.04 -0.17 -0.04 0.89 0.85 1o6iB1 PHE 376 H 0.39 0.57 0.34 -0.55 8.34 9.09 1o6iB1 PHE 376 HA 0.30 0.33 0.92 -0.75 4.62 5.41 1o6iB1 PHE 376 HB2 0.08 0.03 -0.05 -0.04 3.15 3.17 1o6iB1 PHE 376 HB3 0.03 -0.05 0.08 -0.04 3.06 3.07 1o6iB1 PHE 376 HD2 -0.13 0.08 -0.10 -0.04 7.28 7.09 1o6iB1 PHE 376 HE2 -0.49 0.04 -0.20 -0.04 7.38 6.68 1o6iB1 PHE 376 HZ -0.79 -0.11 -0.28 -0.04 7.32 6.11 1o6iB1 VAL 377 H -0.29 0.53 0.28 -0.55 8.24 8.22 1o6iB1 VAL 377 HA 0.00 0.37 1.07 -0.75 4.13 4.82 1o6iB1 VAL 377 HB -0.07 -0.14 0.06 -0.04 2.12 1.92 1o6iB1 VAL 377 HG13 -0.05 0.00 -0.32 -0.04 0.97 0.55 1o6iB1 VAL 377 HG23 0.03 -0.00 -0.27 -0.04 0.95 0.67 1o6iB1 THR 378 H 0.02 0.68 0.34 -0.55 8.28 8.77 1o6iB1 THR 378 HA -0.05 0.22 1.08 -0.75 4.39 4.88 1o6iB1 THR 378 HB 0.03 0.09 0.10 -0.04 4.32 4.50 1o6iB1 THR 378 HG23 0.26 0.05 0.22 -0.04 1.22 1.71 1o6iB1 TYR 379 H 0.00 0.53 0.26 -0.55 8.29 8.53 1o6iB1 TYR 379 HA -0.03 0.17 0.62 -0.75 4.56 4.56 1o6iB1 TYR 379 HB2 -0.00 0.01 -0.07 -0.04 3.06 2.95 1o6iB1 TYR 379 HB3 -0.02 -0.03 -0.33 -0.04 2.98 2.56 1o6iB1 TYR 379 HD2 0.03 0.10 -0.28 -0.04 7.15 6.97 1o6iB1 TYR 379 HE2 0.07 -0.04 -0.30 -0.04 6.85 6.54 1o6iB1 ASP 380 H 0.04 0.25 0.14 -0.55 8.40 8.28 1o6iB1 ASP 380 HA -0.28 0.16 1.00 -0.75 4.63 4.76 1o6iB1 ASP 380 HB2 -0.00 0.16 0.15 -0.04 2.71 2.98 1o6iB1 ASP 380 HB3 -0.41 0.01 0.04 -0.04 2.70 2.30 1o6iB1 ASP 381 H -0.46 0.15 0.24 -0.55 8.40 7.78 1o6iB1 ASP 381 HA -0.76 0.19 0.64 -0.75 4.63 3.94 1o6iB1 ASP 381 HB2 -0.06 -0.04 0.15 -0.04 2.71 2.71 1o6iB1 ASP 381 HB3 0.13 0.15 -0.26 -0.04 2.70 2.68 1o6iB1 ALA 382 H -0.31 0.19 0.12 -0.55 8.40 7.84 1o6iB1 ALA 382 HA -0.10 0.14 0.38 -0.75 4.34 4.00 1o6iB1 ALA 382 HB3 -0.06 0.04 0.05 -0.04 1.41 1.40 1o6iB1 GLU 383 H -0.05 -0.00 -0.29 -0.55 8.60 7.71 1o6iB1 GLU 383 HA -0.00 0.20 0.52 -0.75 4.29 4.25 1o6iB1 GLU 383 HB2 -0.12 0.00 0.03 -0.04 2.09 1.96 1o6iB1 GLU 383 HB3 0.01 0.00 0.03 -0.04 1.99 1.98 1o6iB1 GLU 383 HG2 -0.93 0.00 -0.09 -0.04 2.34 1.28 1o6iB1 GLU 383 HG3 -0.29 0.00 -0.20 -0.04 2.34 1.80 1o6iB1 SER 384 H 0.16 -0.04 -0.02 -0.55 8.46 8.02 1o6iB1 SER 384 HA 0.59 0.25 0.57 -0.75 4.49 5.15 1o6iB1 SER 384 HB2 0.06 0.21 0.34 -0.04 3.95 4.52 1o6iB1 SER 384 HB3 0.09 -0.09 0.33 -0.04 3.93 4.22 1o6iB1 PHE 385 H 0.09 0.35 -0.31 -0.55 8.34 7.91 1o6iB1 PHE 385 HA 0.09 0.05 0.37 -0.75 4.62 4.38 1o6iB1 PHE 385 HB2 0.15 0.05 0.02 -0.04 3.15 3.32 1o6iB1 PHE 385 HB3 0.12 0.04 -0.03 -0.04 3.06 3.15 1o6iB1 PHE 385 HD2 -0.06 -0.00 -0.13 -0.04 7.28 7.04 1o6iB1 PHE 385 HE2 -0.21 -0.05 -0.11 -0.04 7.38 6.97 1o6iB1 PHE 385 HZ 0.08 0.08 -0.21 -0.04 7.32 7.24 1o6iB1 LYS 386 H 0.07 0.36 -0.45 -0.55 8.42 7.85 1o6iB1 LYS 386 HA -0.76 0.09 0.48 -0.75 4.32 3.37 1o6iB1 LYS 386 HB2 -0.43 0.12 0.17 -0.04 1.87 1.69 1o6iB1 LYS 386 HB3 -0.48 -0.02 0.02 -0.04 1.79 1.27 1o6iB1 LYS 386 HG2 -1.28 0.00 0.03 -0.04 1.46 0.17 1o6iB1 LYS 386 HG3 -0.34 0.17 0.14 -0.04 1.46 1.39 1o6iB1 LYS 386 HD2 -0.18 -0.03 0.05 -0.04 1.69 1.48 1o6iB1 LYS 386 HD3 -0.16 0.00 0.00 -0.04 1.68 1.48 1o6iB1 LYS 386 HE2 0.05 0.02 -0.03 -0.04 2.99 3.00 1o6iB1 LYS 386 HE3 0.01 -0.06 -0.07 -0.04 2.99 2.83 1o6iB1 TYR 387 H 0.15 0.29 -0.10 -0.55 8.29 8.08 1o6iB1 TYR 387 HA 0.12 0.08 0.40 -0.75 4.56 4.41 1o6iB1 TYR 387 HB2 0.12 0.13 0.24 -0.04 3.06 3.51 1o6iB1 TYR 387 HB3 0.14 0.01 0.07 -0.04 2.98 3.16 1o6iB1 TYR 387 HD2 0.26 0.06 0.06 -0.04 7.15 7.49 1o6iB1 TYR 387 HE2 0.16 0.08 -0.08 -0.04 6.85 6.98 1o6iB1 LYS 388 H 0.23 0.43 -0.02 -0.55 8.42 8.51 1o6iB1 LYS 388 HA 0.12 0.04 0.46 -0.75 4.32 4.19 1o6iB1 LYS 388 HB2 0.19 -0.02 0.13 -0.04 1.87 2.12 1o6iB1 LYS 388 HB3 0.10 0.03 0.01 -0.04 1.79 1.88 1o6iB1 LYS 388 HG2 -0.02 -0.01 0.06 -0.04 1.46 1.44 1o6iB1 LYS 388 HG3 0.11 0.04 0.10 -0.04 1.46 1.66 1o6iB1 LYS 388 HD2 0.31 -0.10 -0.06 -0.04 1.69 1.81 1o6iB1 LYS 388 HD3 0.13 0.04 0.01 -0.04 1.68 1.81 1o6iB1 LYS 388 HE2 -0.03 -0.02 0.04 -0.04 2.99 2.95 1o6iB1 LYS 388 HE3 0.02 -0.02 0.08 -0.04 2.99 3.03 1o6iB1 ALA 389 H 0.09 0.61 -0.19 -0.55 8.40 8.36 1o6iB1 ALA 389 HA 0.21 0.04 0.40 -0.75 4.34 4.24 1o6iB1 ALA 389 HB3 -0.16 0.02 0.05 -0.04 1.41 1.28 1o6iB1 LYS 390 H 0.09 0.46 -0.23 -0.55 8.42 8.18 1o6iB1 LYS 390 HA 0.14 0.06 0.43 -0.75 4.32 4.20 1o6iB1 LYS 390 HB2 0.03 0.01 0.14 -0.04 1.87 2.02 1o6iB1 LYS 390 HB3 0.13 0.05 0.17 -0.04 1.79 2.11 1o6iB1 LYS 390 HG2 0.15 -0.02 -0.12 -0.04 1.46 1.42 1o6iB1 LYS 390 HG3 0.10 -0.04 0.09 -0.04 1.46 1.56 1o6iB1 LYS 390 HD2 0.02 0.00 0.04 -0.04 1.69 1.71 1o6iB1 LYS 390 HD3 0.05 -0.05 -0.00 -0.04 1.68 1.64 1o6iB1 LYS 390 HE2 0.09 -0.07 0.02 -0.04 2.99 3.00 1o6iB1 LYS 390 HE3 0.06 -0.05 0.01 -0.04 2.99 2.96 1o6iB1 TYR 391 H 0.30 0.50 -0.19 -0.55 8.29 8.35 1o6iB1 TYR 391 HA 0.15 -0.01 0.39 -0.75 4.56 4.33 1o6iB1 TYR 391 HB2 0.11 0.05 0.13 -0.04 3.06 3.31 1o6iB1 TYR 391 HB3 0.09 0.12 0.18 -0.04 2.98 3.33 1o6iB1 TYR 391 HD2 0.17 0.03 -0.10 -0.04 7.15 7.22 1o6iB1 TYR 391 HE2 0.21 -0.01 -0.02 -0.04 6.85 6.99 1o6iB1 ILE 392 H 0.31 0.56 -0.13 -0.55 8.25 8.44 1o6iB1 ILE 392 HA 0.15 -0.05 0.39 -0.75 4.18 3.92 1o6iB1 ILE 392 HB 0.41 0.15 0.16 -0.04 1.89 2.57 1o6iB1 ILE 392 HG12 0.20 -0.05 0.05 -0.04 1.49 1.66 1o6iB1 ILE 392 HG13 0.28 0.07 0.09 -0.04 1.21 1.61 1o6iB1 ILE 392 HG23 0.04 -0.02 -0.19 -0.04 0.93 0.71 1o6iB1 ILE 392 HD13 0.31 -0.05 -0.19 -0.04 0.88 0.91 1o6iB1 LYS 393 H 0.21 0.44 -0.24 -0.55 8.42 8.27 1o6iB1 LYS 393 HA 0.07 0.12 0.56 -0.75 4.32 4.31 1o6iB1 LYS 393 HB2 0.15 0.03 0.21 -0.04 1.87 2.22 1o6iB1 LYS 393 HB3 0.10 -0.05 0.04 -0.04 1.79 1.84 1o6iB1 LYS 393 HG2 0.16 0.03 0.04 -0.04 1.46 1.65 1o6iB1 LYS 393 HG3 0.37 0.09 0.05 -0.04 1.46 1.92 1o6iB1 LYS 393 HD2 0.17 -0.07 0.04 -0.04 1.69 1.79 1o6iB1 LYS 393 HD3 0.34 0.08 0.07 -0.04 1.68 2.13 1o6iB1 LYS 393 HE2 0.28 -0.01 -0.21 -0.04 2.99 3.01 1o6iB1 LYS 393 HE3 0.17 -0.09 -0.00 -0.04 2.99 3.03 1o6iB1 GLN 394 H 0.06 0.69 0.08 -0.55 8.47 8.75 1o6iB1 GLN 394 HA 0.02 0.01 0.41 -0.75 4.36 4.04 1o6iB1 GLN 394 HB2 -0.03 0.02 0.16 -0.04 2.15 2.26 1o6iB1 GLN 394 HB3 -0.01 -0.06 0.01 -0.04 2.02 1.91 1o6iB1 GLN 394 HG2 0.04 -0.05 0.06 -0.04 2.40 2.41 1o6iB1 GLN 394 HG3 0.07 0.15 0.10 -0.04 2.39 2.67 1o6iB1 GLN 394 HE21 0.11 -0.07 0.00 -0.04 6.97 6.97 1o6iB1 GLN 394 HE22 0.07 0.01 0.01 -0.04 7.69 7.73 1o6iB1 GLN 395 H -0.13 0.66 -0.13 -0.55 8.47 8.32 1o6iB1 GLN 395 HA -0.09 0.06 0.58 -0.75 4.36 4.16 1o6iB1 GLN 395 HB2 -0.24 0.11 0.04 -0.04 2.15 2.02 1o6iB1 GLN 395 HB3 -0.13 -0.06 0.09 -0.04 2.02 1.88 1o6iB1 GLN 395 HG2 -0.68 -0.01 0.03 -0.04 2.40 1.70 1o6iB1 GLN 395 HG3 -1.23 -0.11 -0.00 -0.04 2.39 1.00 1o6iB1 GLN 395 HE21 -0.03 -0.01 -0.03 -0.04 6.97 6.86 1o6iB1 GLN 395 HE22 -0.17 -0.04 -0.07 -0.04 7.69 7.37 1o6iB1 GLN 396 H -0.01 0.33 -0.62 -0.55 8.47 7.63 1o6iB1 GLN 396 HA 0.01 0.14 0.33 -0.75 4.36 4.08 1o6iB1 GLN 396 HB2 0.00 0.05 -0.26 -0.04 2.15 1.90 1o6iB1 GLN 396 HB3 0.01 -0.10 0.18 -0.04 2.02 2.07 1o6iB1 GLN 396 HG2 0.01 0.05 0.06 -0.04 2.40 2.48 1o6iB1 GLN 396 HG3 0.00 0.12 -0.10 -0.04 2.39 2.38 1o6iB1 GLN 396 HE21 0.01 -0.09 0.02 -0.04 6.97 6.87 1o6iB1 GLN 396 HE22 0.01 0.06 0.03 -0.04 7.69 7.74 1o6iB1 LEU 397 H 0.02 0.41 -0.03 -0.55 8.37 8.22 1o6iB1 LEU 397 HA 0.05 0.29 0.52 -0.75 4.35 4.45 1o6iB1 LEU 397 HB2 0.07 -0.11 0.12 -0.04 1.64 1.68 1o6iB1 LEU 397 HB3 0.07 0.14 0.21 -0.04 1.64 2.01 1o6iB1 LEU 397 HG 0.03 0.00 -0.08 -0.04 1.64 1.55 1o6iB1 LEU 397 HD13 0.21 -0.06 -0.06 -0.04 0.93 0.99 1o6iB1 LEU 397 HD23 0.06 0.01 -0.08 -0.04 0.89 0.83 1o6iB1 GLY 398 H 0.07 0.66 0.23 -0.55 8.43 8.85 1o6iB1 GLY 398 HA2 0.08 0.13 0.46 -0.51 4.01 4.16 1o6iB1 GLY 398 HA3 0.16 0.07 0.21 -0.51 4.01 3.94 1o6iB1 GLY 399 H -0.02 0.19 -0.03 -0.55 8.43 8.03 1o6iB1 GLY 399 HA2 -0.26 0.05 0.29 -0.51 4.01 3.57 1o6iB1 GLY 399 HA3 -0.18 0.13 0.72 -0.51 4.01 4.17 1o6iB1 VAL 400 H 0.03 0.83 0.24 -0.55 8.24 8.78 1o6iB1 VAL 400 HA 0.10 0.25 0.96 -0.75 4.13 4.69 1o6iB1 VAL 400 HB 0.30 0.01 -0.13 -0.04 2.12 2.27 1o6iB1 VAL 400 HG13 0.26 0.01 -0.05 -0.04 0.97 1.15 1o6iB1 VAL 400 HG23 0.04 0.01 -0.05 -0.04 0.95 0.91 1o6iB1 MET 401 H 0.12 0.69 0.21 -0.55 8.47 8.94 1o6iB1 MET 401 HA -0.00 0.23 0.88 -0.75 4.52 4.88 1o6iB1 MET 401 HB2 0.03 0.03 -0.20 -0.04 2.15 1.96 1o6iB1 MET 401 HB3 0.15 -0.02 -0.21 -0.04 2.03 1.90 1o6iB1 MET 401 HG2 0.12 0.09 -0.06 -0.04 2.63 2.74 1o6iB1 MET 401 HG3 0.24 -0.03 -0.20 -0.04 2.56 2.53 1o6iB1 MET 401 HE3 0.29 -0.00 -0.32 -0.04 2.10 2.03 1o6iB1 PHE 402 H -0.29 0.63 0.36 -0.55 8.34 8.49 1o6iB1 PHE 402 HA 0.06 0.24 0.77 -0.75 4.62 4.93 1o6iB1 PHE 402 HB2 -0.66 -0.07 -0.12 -0.04 3.15 2.27 1o6iB1 PHE 402 HB3 -0.19 0.10 -0.20 -0.04 3.06 2.73 1o6iB1 PHE 402 HD2 -0.60 -0.03 -0.47 -0.04 7.28 6.14 1o6iB1 PHE 402 HE2 -0.12 0.03 -0.25 -0.04 7.38 7.00 1o6iB1 PHE 402 HZ 0.03 0.08 -0.13 -0.04 7.32 7.26 1o6iB1 TRP 403 H 0.19 0.46 0.25 -0.55 7.97 8.33 1o6iB1 TRP 403 HA 0.10 0.08 0.90 -0.75 4.62 4.95 1o6iB1 TRP 403 HB2 -0.06 0.06 -0.06 -0.04 3.23 3.13 1o6iB1 TRP 403 HB3 -0.06 0.00 0.11 -0.04 3.23 3.24 1o6iB1 TRP 403 HD1 0.13 -0.06 -0.21 -0.04 7.22 7.04 1o6iB1 TRP 403 HE1 -0.07 0.02 -0.11 -0.04 10.20 10.00 1o6iB1 TRP 403 HE3 -0.85 0.05 -0.05 -0.04 7.59 6.70 1o6iB1 TRP 403 HZ2 -0.52 0.02 -0.07 -0.04 7.44 6.84 1o6iB1 TRP 403 HZ3 -0.47 0.04 -0.11 -0.04 7.13 6.55 1o6iB1 TRP 403 HH2 -0.85 0.00 -0.08 -0.04 7.19 6.22 1o6iB1 HIS 404 H -0.32 0.16 0.16 -0.55 8.41 7.86 1o6iB1 HIS 404 HA -0.28 0.21 0.37 -0.75 4.63 4.18 1o6iB1 HIS 404 HB2 -0.72 0.21 0.12 -0.04 3.26 2.84 1o6iB1 HIS 404 HB3 -2.16 0.01 0.09 -0.04 3.20 1.10 1o6iB1 HIS 404 HD2 -1.05 0.02 -0.11 -0.04 6.97 5.78 1o6iB1 HIS 404 HE1 -0.22 0.12 -0.03 -0.04 7.75 7.58 1o6iB1 LEU 405 H 0.00 0.78 0.25 -0.55 8.37 8.85 1o6iB1 LEU 405 HA 0.24 0.01 0.37 -0.75 4.35 4.22 1o6iB1 LEU 405 HB2 0.21 0.05 0.17 -0.04 1.64 2.03 1o6iB1 LEU 405 HB3 0.30 0.06 -0.07 -0.04 1.64 1.88 1o6iB1 LEU 405 HG 0.11 -0.09 -0.08 -0.04 1.64 1.54 1o6iB1 LEU 405 HD13 0.28 0.03 -0.22 -0.04 0.93 0.98 1o6iB1 LEU 405 HD23 0.42 0.00 -0.05 -0.04 0.89 1.23 1o6iB1 GLY 406 H -0.07 0.06 -0.18 -0.55 8.43 7.69 1o6iB1 GLY 406 HA2 -2.15 0.17 0.34 -0.51 4.01 1.86 1o6iB1 GLY 406 HA3 -0.47 0.03 0.28 -0.51 4.01 3.35 1o6iB1 GLN 407 H -0.46 0.39 -0.42 -0.55 8.47 7.44 1o6iB1 GLN 407 HA -0.17 0.12 0.79 -0.75 4.36 4.34 1o6iB1 GLN 407 HB2 -0.09 0.06 0.16 -0.04 2.15 2.24 1o6iB1 GLN 407 HB3 0.00 -0.07 0.29 -0.04 2.02 2.20 1o6iB1 GLN 407 HG2 -0.21 -0.01 -0.03 -0.04 2.40 2.11 1o6iB1 GLN 407 HG3 -1.06 -0.04 -0.14 -0.04 2.39 1.10 1o6iB1 GLN 407 HE21 0.04 0.04 -0.12 -0.04 6.97 6.88 1o6iB1 GLN 407 HE22 0.00 0.02 -0.10 -0.04 7.69 7.57 1o6iB1 ASP 408 H -0.01 0.40 -0.10 -0.55 8.40 8.14 1o6iB1 ASP 408 HA -0.07 -0.06 0.51 -0.75 4.63 4.26 1o6iB1 ASP 408 HB2 0.28 0.07 0.13 -0.04 2.71 3.16 1o6iB1 ASP 408 HB3 0.08 0.24 0.06 -0.04 2.70 3.05 1o6iB1 ASN 409 H 0.08 -0.09 0.15 -0.55 8.53 8.13 1o6iB1 ASN 409 HA 0.02 0.19 0.56 -0.75 4.76 4.77 1o6iB1 ASN 409 HB2 0.01 0.04 0.21 -0.04 2.88 3.10 1o6iB1 ASN 409 HB3 0.05 0.07 0.12 -0.04 2.79 3.00 1o6iB1 ASN 409 HD21 0.07 0.04 0.02 -0.04 7.03 7.11 1o6iB1 ASN 409 HD22 0.12 0.12 0.03 -0.04 7.74 7.97 1o6iB1 ARG 410 H 0.03 0.15 0.17 -0.55 8.46 8.26 1o6iB1 ARG 410 HA 0.11 0.20 0.36 -0.75 4.34 4.26 1o6iB1 ARG 410 HB2 0.03 -0.07 0.15 -0.04 1.90 1.97 1o6iB1 ARG 410 HB3 0.05 0.08 0.00 -0.04 1.80 1.89 1o6iB1 ARG 410 HG2 0.06 -0.02 0.08 -0.04 1.67 1.75 1o6iB1 ARG 410 HG3 0.03 0.00 0.06 -0.04 1.67 1.73 1o6iB1 ARG 410 HD2 0.08 0.05 0.05 -0.04 3.22 3.37 1o6iB1 ARG 410 HD3 0.05 0.00 0.04 -0.04 3.22 3.27 1o6iB1 ASN 411 H 0.04 -0.05 -0.23 -0.55 8.53 7.74 1o6iB1 ASN 411 HA 0.04 0.27 0.61 -0.75 4.76 4.92 1o6iB1 ASN 411 HB2 0.02 -0.13 0.02 -0.04 2.88 2.75 1o6iB1 ASN 411 HB3 0.01 0.07 0.05 -0.04 2.79 2.89 1o6iB1 ASN 411 HD21 0.01 0.05 -0.01 -0.04 7.03 7.04 1o6iB1 ASN 411 HD22 0.01 -0.04 -0.00 -0.04 7.74 7.67 1o6iB1 GLY 412 H 0.06 0.40 -0.47 -0.55 8.43 7.87 1o6iB1 GLY 412 HA2 0.06 0.02 0.26 -0.51 4.01 3.84 1o6iB1 GLY 412 HA3 0.07 0.20 0.44 -0.51 4.01 4.21 1o6iB1 ASP 413 H -0.01 -0.01 -0.12 -0.55 8.40 7.71 1o6iB1 ASP 413 HA -0.06 0.24 0.31 -0.75 4.63 4.36 1o6iB1 ASP 413 HB2 -0.03 -0.11 0.07 -0.04 2.71 2.60 1o6iB1 ASP 413 HB3 -0.08 0.05 -0.03 -0.04 2.70 2.60 1o6iB1 LEU 414 H -0.27 0.00 -0.10 -0.55 8.37 7.46 1o6iB1 LEU 414 HA -0.30 0.08 0.42 -0.75 4.35 3.80 1o6iB1 LEU 414 HB2 -1.10 -0.02 0.04 -0.04 1.64 0.52 1o6iB1 LEU 414 HB3 -0.78 0.12 -0.08 -0.04 1.64 0.86 1o6iB1 LEU 414 HG -0.87 -0.14 0.06 -0.04 1.64 0.64 1o6iB1 LEU 414 HD13 -1.17 0.05 -0.01 -0.04 0.93 -0.25 1o6iB1 LEU 414 HD23 -1.04 0.02 -0.08 -0.04 0.89 -0.26 1o6iB1 LEU 415 H -0.09 0.04 -0.23 -0.55 8.37 7.54 1o6iB1 LEU 415 HA -0.05 0.09 0.32 -0.75 4.35 3.96 1o6iB1 LEU 415 HB2 0.12 -0.06 -0.00 -0.04 1.64 1.65 1o6iB1 LEU 415 HB3 0.07 0.05 0.05 -0.04 1.64 1.77 1o6iB1 LEU 415 HG 0.09 0.05 -0.31 -0.04 1.64 1.42 1o6iB1 LEU 415 HD13 0.26 0.02 -0.16 -0.04 0.93 1.01 1o6iB1 LEU 415 HD23 0.21 0.04 -0.07 -0.04 0.89 1.03 1o6iB1 ALA 416 H -0.07 0.38 -0.24 -0.55 8.40 7.92 1o6iB1 ALA 416 HA -0.06 0.11 0.39 -0.75 4.34 4.02 1o6iB1 ALA 416 HB3 -0.07 0.02 0.04 -0.04 1.41 1.36 1o6iB1 ALA 417 H -0.21 0.41 -0.27 -0.55 8.40 7.79 1o6iB1 ALA 417 HA -0.64 0.02 0.40 -0.75 4.34 3.37 1o6iB1 ALA 417 HB3 -0.32 0.02 0.11 -0.04 1.41 1.18 1o6iB1 LEU 418 H -0.25 0.43 -0.11 -0.55 8.37 7.90 1o6iB1 LEU 418 HA -0.45 0.02 0.40 -0.75 4.35 3.57 1o6iB1 LEU 418 HB2 -0.09 0.10 0.10 -0.04 1.64 1.71 1o6iB1 LEU 418 HB3 -0.11 0.06 -0.04 -0.04 1.64 1.52 1o6iB1 LEU 418 HG -0.20 0.02 0.01 -0.04 1.64 1.43 1o6iB1 LEU 418 HD13 -0.22 -0.03 -0.17 -0.04 0.93 0.47 1o6iB1 LEU 418 HD23 -0.50 0.00 -0.05 -0.04 0.89 0.30 1o6iB1 ASP 419 H -0.13 0.50 -0.19 -0.55 8.40 8.03 1o6iB1 ASP 419 HA 0.10 0.11 0.34 -0.75 4.63 4.43 1o6iB1 ASP 419 HB2 0.04 0.12 0.15 -0.04 2.71 2.98 1o6iB1 ASP 419 HB3 -0.05 0.00 0.15 -0.04 2.70 2.76 1o6iB1 ARG 420 H -0.28 0.54 -0.18 -0.55 8.46 7.99 1o6iB1 ARG 420 HA -0.07 -0.06 0.46 -0.75 4.34 3.91 1o6iB1 ARG 420 HB2 -0.24 0.00 0.13 -0.04 1.90 1.75 1o6iB1 ARG 420 HB3 -0.61 0.00 0.15 -0.04 1.80 1.30 1o6iB1 ARG 420 HG2 -0.06 -0.00 -0.12 -0.04 1.67 1.45 1o6iB1 ARG 420 HG3 -0.04 -0.06 0.00 -0.04 1.67 1.54 1o6iB1 ARG 420 HD2 -0.08 0.00 -0.06 -0.04 3.22 3.05 1o6iB1 ARG 420 HD3 -0.15 0.00 -0.07 -0.04 3.22 2.96 1o6iB1 TYR 421 H -0.67 0.65 -0.07 -0.55 8.29 7.65 1o6iB1 TYR 421 HA -0.58 -0.04 0.34 -0.75 4.56 3.52 1o6iB1 TYR 421 HB2 -0.57 0.10 0.06 -0.04 3.06 2.61 1o6iB1 TYR 421 HB3 -0.25 -0.05 0.05 -0.04 2.98 2.68 1o6iB1 TYR 421 HD2 -0.98 0.01 -0.18 -0.04 7.15 5.97 1o6iB1 TYR 421 HE2 -0.26 -0.09 -0.13 -0.04 6.85 6.33 1o6iB1 PHE 422 H -0.06 0.31 -0.40 -0.55 8.34 7.64 1o6iB1 PHE 422 HA 0.12 0.15 0.86 -0.75 4.62 4.99 1o6iB1 PHE 422 HB2 0.04 0.07 0.11 -0.04 3.15 3.33 1o6iB1 PHE 422 HB3 0.06 -0.04 0.03 -0.04 3.06 3.07 1o6iB1 PHE 422 HD2 0.07 0.05 -0.09 -0.04 7.28 7.26 1o6iB1 PHE 422 HE2 0.06 0.01 -0.03 -0.04 7.38 7.37 1o6iB1 PHE 422 HZ 0.05 -0.07 -0.11 -0.04 7.32 7.15 1o6iB1 ASN 423 H 0.14 0.41 0.08 -0.55 8.53 8.62 1o6iB1 ASN 423 HA 0.14 0.25 1.06 -0.75 4.76 5.45 1o6iB1 ASN 423 HB2 0.09 0.03 0.02 -0.04 2.88 2.98 1o6iB1 ASN 423 HB3 0.08 -0.08 0.07 -0.04 2.79 2.82 1o6iB1 ASN 423 HD21 0.17 0.04 -0.03 -0.04 7.03 7.16 1o6iB1 ASN 423 HD22 0.13 0.02 0.06 -0.04 7.74 7.92 1o6iB1 ALA 424 H 0.10 0.53 0.22 -0.55 8.40 8.71 1o6iB1 ALA 424 HA 0.07 0.03 0.61 -0.75 4.34 4.29 1o6iB1 ALA 424 HB3 0.09 -0.02 0.11 -0.04 1.41 1.54 1o6iB1 ALA 425 H 0.06 0.13 0.23 -0.55 8.40 8.27 1o6iB1 ALA 425 HA 0.07 0.19 0.41 -0.75 4.34 4.25 1o6iB1 ALA 425 HB3 0.04 -0.00 0.11 -0.04 1.41 1.52 1o6iB1 ASP 426 H 0.08 -0.00 -0.27 -0.55 8.40 7.66 1o6iB1 ASP 426 HA 0.05 0.24 0.74 -0.75 4.63 4.90 1o6iB1 ASP 426 HB2 0.05 -0.01 0.14 -0.04 2.71 2.85 1o6iB1 ASP 426 HB3 0.04 -0.01 -0.00 -0.04 2.70 2.69 1o6iB1 TYR 427 H 0.17 0.51 -0.50 -0.55 8.29 7.92 1o6iB1 TYR 427 HA 0.04 0.07 0.81 -0.75 4.56 4.72 1o6iB1 TYR 427 HB2 0.09 -0.10 -0.11 -0.04 3.06 2.90 1o6iB1 TYR 427 HB3 0.08 0.26 0.03 -0.04 2.98 3.32 1o6iB1 TYR 427 HD2 0.09 0.10 -0.07 -0.04 7.15 7.23 1o6iB1 TYR 427 HE2 -0.10 0.02 -0.03 -0.04 6.85 6.70 1o6iB1 ASP 428 H -0.48 0.17 0.00 -0.55 8.40 7.54 1o6iB1 ASP 428 HA -0.21 0.23 0.86 -0.75 4.63 4.76 1o6iB1 ASP 428 HB2 -0.09 0.13 -0.15 -0.04 2.71 2.56 1o6iB1 ASP 428 HB3 -0.15 -0.02 0.10 -0.04 2.70 2.59 1o6iB1 ASP 429 H -0.29 0.34 0.05 -0.55 8.40 7.94 1o6iB1 ASP 429 HA -0.31 0.17 0.97 -0.75 4.63 4.71 1o6iB1 ASP 429 HB2 -0.11 -0.03 0.19 -0.04 2.71 2.71 1o6iB1 ASP 429 HB3 -0.25 0.01 0.03 -0.04 2.70 2.45 1o6iB1 SER 430 H -0.11 0.10 -0.25 -0.55 8.46 7.66 1o6iB1 SER 430 HA -0.02 0.14 0.33 -0.75 4.49 4.18 1o6iB1 SER 430 HB2 -0.02 0.04 0.06 -0.04 3.95 3.99 1o6iB1 SER 430 HB3 -0.03 0.04 0.09 -0.04 3.93 3.99 1o6iB1 GLN 431 H -0.07 0.05 -0.46 -0.55 8.47 7.44 1o6iB1 GLN 431 HA -0.01 0.25 0.74 -0.75 4.36 4.59 1o6iB1 GLN 431 HB2 -0.04 -0.00 -0.02 -0.04 2.15 2.05 1o6iB1 GLN 431 HB3 -0.01 -0.01 0.10 -0.04 2.02 2.05 1o6iB1 GLN 431 HG2 -0.04 -0.07 -0.13 -0.04 2.40 2.12 1o6iB1 GLN 431 HG3 -0.02 -0.00 -0.05 -0.04 2.39 2.27 1o6iB1 GLN 431 HE21 -0.01 0.03 -0.10 -0.04 6.97 6.85 1o6iB1 GLN 431 HE22 -0.02 -0.05 -0.16 -0.04 7.69 7.42 1o6iB1 LEU 432 H -0.05 0.53 -0.26 -0.55 8.37 8.04 1o6iB1 LEU 432 HA -0.01 -0.05 0.42 -0.75 4.35 3.95 1o6iB1 LEU 432 HB2 -0.13 -0.07 0.12 -0.04 1.64 1.51 1o6iB1 LEU 432 HB3 -0.05 0.14 0.13 -0.04 1.64 1.82 1o6iB1 LEU 432 HG -0.02 0.04 -0.42 -0.04 1.64 1.20 1o6iB1 LEU 432 HD13 -0.28 -0.03 -0.01 -0.04 0.93 0.57 1o6iB1 LEU 432 HD23 -0.56 -0.02 -0.18 -0.04 0.89 0.09 1o6iB1 ASP 433 H 0.12 0.08 0.21 -0.55 8.40 8.26 1o6iB1 ASP 433 HA 0.10 0.11 0.53 -0.75 4.63 4.62 1o6iB1 ASP 433 HB2 0.08 0.00 0.13 -0.04 2.71 2.87 1o6iB1 ASP 433 HB3 0.13 0.00 0.22 -0.04 2.70 3.02 1o6iB1 MET 434 H 0.15 0.24 0.20 -0.55 8.47 8.51 1o6iB1 MET 434 HA 0.42 0.06 0.46 -0.75 4.52 4.71 1o6iB1 MET 434 HB2 0.14 0.03 0.09 -0.04 2.15 2.37 1o6iB1 MET 434 HB3 0.35 -0.01 0.12 -0.04 2.03 2.45 1o6iB1 MET 434 HG2 0.19 0.11 0.06 -0.04 2.63 2.96 1o6iB1 MET 434 HG3 0.24 0.03 0.02 -0.04 2.56 2.81 1o6iB1 MET 434 HE3 0.49 0.01 -0.00 -0.04 2.10 2.55 1o6iB1 GLY 435 H 0.09 -0.04 -0.38 -0.55 8.43 7.55 1o6iB1 GLY 435 HA2 0.04 -0.04 0.29 -0.51 4.01 3.80 1o6iB1 GLY 435 HA3 0.04 0.17 0.47 -0.51 4.01 4.17 1o6iB1 THR 436 H -0.01 0.09 0.16 -0.55 8.28 7.97 1o6iB1 THR 436 HA -0.08 0.29 0.88 -0.75 4.39 4.73 1o6iB1 THR 436 HB -0.03 0.02 0.17 -0.04 4.32 4.44 1o6iB1 THR 436 HG23 -0.01 -0.00 -0.09 -0.04 1.22 1.08 1o6iB1 GLY 437 H -0.07 0.15 -0.03 -0.55 8.43 7.93 1o6iB1 GLY 437 HA2 -0.00 -0.05 0.47 -0.51 4.01 3.91 1o6iB1 GLY 437 HA3 0.05 0.13 0.26 -0.51 4.01 3.95 1o6iB1 LEU 438 H 0.04 0.54 0.24 -0.55 8.37 8.64 1o6iB1 LEU 438 HA -0.00 0.12 0.45 -0.75 4.35 4.17 1o6iB1 LEU 438 HB2 0.07 -0.22 0.09 -0.04 1.64 1.54 1o6iB1 LEU 438 HB3 0.05 0.14 -0.01 -0.04 1.64 1.78 1o6iB1 LEU 438 HG 0.01 -0.03 -0.07 -0.04 1.64 1.51 1o6iB1 LEU 438 HD13 0.00 -0.02 -0.18 -0.04 0.93 0.70 1o6iB1 LEU 438 HD23 -0.00 0.04 -0.01 -0.04 0.89 0.87 1o6iB1 ARG 439 H 0.01 0.18 0.19 -0.55 8.46 8.28 1o6iB1 ARG 439 HA 0.26 0.07 0.70 -0.75 4.34 4.62 1o6iB1 ARG 439 HB2 0.01 -0.02 0.08 -0.04 1.90 1.93 1o6iB1 ARG 439 HB3 0.11 0.14 -0.10 -0.04 1.80 1.91 1o6iB1 ARG 439 HG2 0.01 0.04 -0.01 -0.04 1.67 1.67 1o6iB1 ARG 439 HG3 0.17 -0.02 0.03 -0.04 1.67 1.80 1o6iB1 ARG 439 HD2 -0.51 -0.03 -0.27 -0.04 3.22 2.37 1o6iB1 ARG 439 HD3 -0.22 0.01 -0.02 -0.04 3.22 2.95 1o6iB1 TYR 440 H 0.35 0.15 0.08 -0.55 8.29 8.31 1o6iB1 TYR 440 HA 0.12 0.03 0.62 -0.75 4.56 4.58 1o6iB1 TYR 440 HB2 0.17 -0.11 0.01 -0.04 3.06 3.09 1o6iB1 TYR 440 HB3 0.14 0.09 0.08 -0.04 2.98 3.26 1o6iB1 TYR 440 HD2 0.16 0.03 -0.08 -0.04 7.15 7.22 1o6iB1 TYR 440 HE2 -0.16 0.07 -0.03 -0.04 6.85 6.69 1o6iB1 THR 441 H -0.35 0.10 0.13 -0.55 8.28 7.61 1o6iB1 THR 441 HA -0.03 0.29 0.88 -0.75 4.39 4.78 1o6iB1 THR 441 HB -0.07 0.03 0.14 -0.04 4.32 4.37 1o6iB1 THR 441 HG23 -0.02 0.02 -0.19 -0.04 1.22 0.99 1o6iB1 GLY 442 H -0.72 -0.07 -0.12 -0.55 8.43 6.98 1o6iB1 GLY 442 HA2 -0.22 0.29 0.50 -0.51 4.01 4.07 1o6iB1 GLY 442 HA3 -0.17 0.16 0.33 -0.51 4.01 3.82 1o6iB1 VAL 443 H -0.16 0.46 0.11 -0.55 8.24 8.11 1o6iB1 VAL 443 HA -0.06 0.19 0.80 -0.75 4.13 4.31 1o6iB1 VAL 443 HB -0.12 0.00 -0.08 -0.04 2.12 1.88 1o6iB1 VAL 443 HG13 -0.06 0.02 -0.09 -0.04 0.97 0.80 1o6iB1 VAL 443 HG23 -0.14 -0.01 -0.01 -0.04 0.95 0.76 1o6iB1 GLY 444 H -0.10 0.25 0.09 -0.55 8.43 8.13 1o6iB1 GLY 444 HA2 -0.46 0.20 0.83 -0.51 4.01 4.07 1o6iB1 GLY 444 HA3 -0.16 0.13 0.31 -0.51 4.01 3.78 1o6iB1 PRO 445 HA -0.39 0.10 0.28 -0.51 4.44 3.92 1o6iB1 PRO 445 HB2 -0.65 0.04 -0.02 -0.04 2.28 1.61 1o6iB1 PRO 445 HB3 -0.55 -0.01 0.12 -0.04 2.02 1.55 1o6iB1 PRO 445 HG2 -1.81 -0.03 0.06 -0.04 2.03 0.21 1o6iB1 PRO 445 HG3 -0.78 0.04 0.11 -0.04 2.03 1.36 1o6iB1 PRO 445 HD2 -1.95 0.10 0.13 -0.04 3.68 1.92 1o6iB1 PRO 445 HD3 -1.31 0.22 0.25 -0.04 3.65 2.77 1o6iB1 GLY 446 H -0.25 -0.02 -0.90 -0.55 8.43 6.72 1o6iB1 GLY 446 HA2 -0.04 0.10 0.67 -0.51 4.01 4.22 1o6iB1 GLY 446 HA3 -0.01 -0.06 0.29 -0.51 4.01 3.72 1o6iB1 ASN 447 H -0.10 0.61 -0.02 -0.55 8.53 8.48 1o6iB1 ASN 447 HA -0.02 0.17 0.85 -0.75 4.76 5.00 1o6iB1 ASN 447 HB2 0.01 0.00 -0.12 -0.04 2.88 2.73 1o6iB1 ASN 447 HB3 -0.00 0.00 0.20 -0.04 2.79 2.95 1o6iB1 ASN 447 HD21 0.02 -0.12 0.00 -0.04 7.03 6.90 1o6iB1 ASN 447 HD22 0.03 0.26 -0.06 -0.04 7.74 7.93 1o6iB1 LEU 448 H -0.06 0.11 -0.26 -0.55 8.37 7.61 1o6iB1 LEU 448 HA -0.08 0.12 0.40 -0.75 4.35 4.03 1o6iB1 LEU 448 HB2 -0.04 -0.06 -0.20 -0.04 1.64 1.30 1o6iB1 LEU 448 HB3 -0.09 0.07 -0.27 -0.04 1.64 1.32 1o6iB1 LEU 448 HG -0.15 0.01 -0.22 -0.04 1.64 1.23 1o6iB1 LEU 448 HD13 -0.21 -0.05 -0.25 -0.04 0.93 0.38 1o6iB1 LEU 448 HD23 -0.19 0.00 -0.33 -0.04 0.89 0.34 1o6iB1 PRO 449 HA -0.03 0.09 0.50 -0.51 4.44 4.49 1o6iB1 PRO 449 HB2 -0.03 0.09 0.07 -0.04 2.28 2.37 1o6iB1 PRO 449 HB3 -0.03 0.03 0.12 -0.04 2.02 2.10 1o6iB1 PRO 449 HG2 -0.04 0.00 0.01 -0.04 2.03 1.96 1o6iB1 PRO 449 HG3 -0.04 0.01 0.07 -0.04 2.03 2.03 1o6iB1 PRO 449 HD2 -0.07 0.17 0.19 -0.04 3.68 3.92 1o6iB1 PRO 449 HD3 -0.05 0.16 0.19 -0.04 3.65 3.90 1o6iB1 ILE 450 H -0.03 0.09 0.18 -0.55 8.25 7.94 1o6iB1 ILE 450 HA -0.05 0.20 0.60 -0.75 4.18 4.18 1o6iB1 ILE 450 HB -0.02 -0.05 0.14 -0.04 1.89 1.92 1o6iB1 ILE 450 HG12 -0.03 0.01 0.05 -0.04 1.49 1.48 1o6iB1 ILE 450 HG13 -0.03 -0.04 0.01 -0.04 1.21 1.12 1o6iB1 ILE 450 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.76 1o6iB1 ILE 450 HD13 -0.05 -0.00 -0.14 -0.04 0.88 0.64 1o6iB1 MET 451 H -0.04 0.63 0.30 -0.55 8.47 8.82 1o6iB1 MET 451 HA -0.01 0.15 0.62 -0.75 4.52 4.52 1o6iB1 MET 451 HB2 -0.03 -0.10 -0.16 -0.04 2.15 1.82 1o6iB1 MET 451 HB3 -0.01 -0.04 -0.09 -0.04 2.03 1.85 1o6iB1 MET 451 HG2 -0.02 -0.00 0.01 -0.04 2.63 2.58 1o6iB1 MET 451 HG3 -0.03 0.10 -0.46 -0.04 2.56 2.12 1o6iB1 MET 451 HE3 0.00 -0.03 -0.12 -0.04 2.10 1.92 1o6iB1 THR 452 H 0.00 0.26 0.09 -0.55 8.28 8.09 1o6iB1 THR 452 HA 0.01 0.16 0.92 -0.75 4.39 4.73 1o6iB1 THR 452 HB 0.01 -0.00 0.02 -0.04 4.32 4.31 1o6iB1 THR 452 HG23 0.01 -0.00 -0.13 -0.04 1.22 1.06 1o6iB1 ALA 453 H 0.03 0.28 0.08 -0.55 8.40 8.26 1o6iB1 ALA 453 HA 0.05 0.14 0.48 -0.75 4.34 4.25 1o6iB1 ALA 453 HB3 0.07 0.06 -0.39 -0.04 1.41 1.11 1o6iB1 PRO 454 HA 0.05 0.01 0.49 -0.51 4.44 4.48 1o6iB1 PRO 454 HB2 0.10 0.09 0.06 -0.04 2.28 2.49 1o6iB1 PRO 454 HB3 0.06 0.01 0.13 -0.04 2.02 2.18 1o6iB1 PRO 454 HG2 0.08 0.04 0.11 -0.04 2.03 2.22 1o6iB1 PRO 454 HG3 0.05 0.01 0.07 -0.04 2.03 2.13 1o6iB1 PRO 454 HD2 0.09 0.33 0.23 -0.04 3.68 4.30 1o6iB1 PRO 454 HD3 0.06 0.11 0.20 -0.04 3.65 3.98 1o6iB1 ALA 455 H 0.06 0.07 0.20 -0.55 8.40 8.19 1o6iB1 ALA 455 HA 0.11 0.10 0.58 -0.75 4.34 4.38 1o6iB1 ALA 455 HB3 0.07 0.00 0.13 -0.04 1.41 1.57 1o6iB1 TYR 456 H 0.22 0.52 0.34 -0.55 8.29 8.82 1o6iB1 TYR 456 HA -0.02 0.03 0.43 -0.75 4.56 4.24 1o6iB1 TYR 456 HB2 -0.41 -0.00 0.00 -0.04 3.06 2.61 1o6iB1 TYR 456 HB3 -0.12 -0.03 0.16 -0.04 2.98 2.95 1o6iB1 TYR 456 HD2 -0.48 -0.01 -0.11 -0.04 7.15 6.51 1o6iB1 TYR 456 HE2 0.02 0.02 -0.16 -0.04 6.85 6.69 1o6iB1 VAL 457 H -0.23 0.14 0.09 -0.55 8.24 7.70 1o6iB1 VAL 457 HA -0.21 0.21 0.92 -0.75 4.13 4.29 1o6iB1 VAL 457 HB -0.13 -0.07 0.13 -0.04 2.12 2.01 1o6iB1 VAL 457 HG13 -0.10 0.04 -0.10 -0.04 0.97 0.77 1o6iB1 VAL 457 HG23 -0.02 0.04 -0.08 -0.04 0.95 0.84 1o6iB1 PRO 458 HA -0.19 0.03 0.39 -0.51 4.44 4.17 1o6iB1 PRO 458 HB2 -0.02 0.02 0.02 -0.04 2.28 2.26 1o6iB1 PRO 458 HB3 0.05 0.01 0.08 -0.04 2.02 2.11 1o6iB1 PRO 458 HG2 0.03 0.03 0.06 -0.04 2.03 2.11 1o6iB1 PRO 458 HG3 0.10 0.02 0.01 -0.04 2.03 2.12 1o6iB1 PRO 458 HD2 -0.10 0.09 0.18 -0.04 3.68 3.81 1o6iB1 PRO 458 HD3 -0.16 0.33 0.11 -0.04 3.65 3.90 1o6iB1 GLY 459 H 0.03 0.17 0.16 -0.55 8.43 8.25 1o6iB1 GLY 459 HA2 0.01 -0.01 0.34 -0.51 4.01 3.84 1o6iB1 GLY 459 HA3 -0.02 0.07 0.46 -0.51 4.01 4.01 1o6iB1 THR 460 H -0.08 0.20 -0.27 -0.55 8.28 7.58 1o6iB1 THR 460 HA -0.14 0.08 0.66 -0.75 4.39 4.24 1o6iB1 THR 460 HB -0.28 0.04 0.02 -0.04 4.32 4.06 1o6iB1 THR 460 HG23 -0.68 -0.02 -0.13 -0.04 1.22 0.35 1o6iB1 THR 461 H -0.18 0.16 0.13 -0.55 8.28 7.84 1o6iB1 THR 461 HA 0.04 0.40 0.85 -0.75 4.39 4.92 1o6iB1 THR 461 HB -0.04 -0.05 0.07 -0.04 4.32 4.26 1o6iB1 THR 461 HG23 0.08 -0.01 -0.28 -0.04 1.22 0.96 1o6iB1 TYR 462 H 0.16 0.59 0.23 -0.55 8.29 8.72 1o6iB1 TYR 462 HA -0.02 0.18 0.95 -0.75 4.56 4.91 1o6iB1 TYR 462 HB2 -0.12 -0.02 0.06 -0.04 3.06 2.94 1o6iB1 TYR 462 HB3 -0.08 0.07 0.01 -0.04 2.98 2.94 1o6iB1 TYR 462 HD2 0.24 0.07 -0.10 -0.04 7.15 7.32 1o6iB1 TYR 462 HE2 0.14 0.06 -0.11 -0.04 6.85 6.90 1o6iB1 ALA 463 H 0.02 0.17 0.17 -0.55 8.40 8.22 1o6iB1 ALA 463 HA -0.17 -0.09 0.66 -0.75 4.34 4.00 1o6iB1 ALA 463 HB3 -0.07 0.03 0.09 -0.04 1.41 1.42 1o6iB1 GLN 464 H -0.09 0.03 0.06 -0.55 8.47 7.92 1o6iB1 GLN 464 HA -0.14 0.21 0.12 -0.75 4.36 3.80 1o6iB1 GLN 464 HB2 0.00 -0.14 -0.18 -0.04 2.15 1.78 1o6iB1 GLN 464 HB3 -0.02 -0.01 0.00 -0.04 2.02 1.95 1o6iB1 GLN 464 HG2 -0.01 0.07 -0.30 -0.04 2.40 2.12 1o6iB1 GLN 464 HG3 -0.00 0.04 -0.39 -0.04 2.39 2.00 1o6iB1 GLN 464 HE21 0.03 -0.02 -0.02 -0.04 6.97 6.92 1o6iB1 GLN 464 HE22 0.02 0.03 -0.08 -0.04 7.69 7.62 1o6iB1 GLY 465 H -0.12 0.44 0.13 -0.55 8.43 8.33 1o6iB1 GLY 465 HA2 -0.03 0.09 0.36 -0.51 4.01 3.92 1o6iB1 GLY 465 HA3 -0.02 0.08 0.50 -0.51 4.01 4.06 1o6iB1 ALA 466 H -0.07 0.31 -0.31 -0.55 8.40 7.79 1o6iB1 ALA 466 HA 0.07 0.06 0.44 -0.75 4.34 4.15 1o6iB1 ALA 466 HB3 0.13 -0.02 0.04 -0.04 1.41 1.52 1o6iB1 LEU 467 H 0.11 0.16 0.23 -0.55 8.37 8.33 1o6iB1 LEU 467 HA 0.19 0.41 1.06 -0.75 4.35 5.26 1o6iB1 LEU 467 HB2 0.08 -0.05 0.14 -0.04 1.64 1.77 1o6iB1 LEU 467 HB3 0.09 -0.01 -0.05 -0.04 1.64 1.63 1o6iB1 LEU 467 HG 0.07 0.08 -0.33 -0.04 1.64 1.41 1o6iB1 LEU 467 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.91 1o6iB1 LEU 467 HD23 0.06 0.01 -0.21 -0.04 0.89 0.72 1o6iB1 VAL 468 H 0.21 0.53 0.32 -0.55 8.24 8.75 1o6iB1 VAL 468 HA 0.10 0.32 0.71 -0.75 4.13 4.52 1o6iB1 VAL 468 HB 0.03 0.04 -0.05 -0.04 2.12 2.10 1o6iB1 VAL 468 HG13 -0.11 -0.01 -0.31 -0.04 0.97 0.50 1o6iB1 VAL 468 HG23 -0.40 -0.02 -0.24 -0.04 0.95 0.26 1o6iB1 SER 469 H 0.12 0.62 0.05 -0.55 8.46 8.70 1o6iB1 SER 469 HA 0.20 0.29 0.99 -0.75 4.49 5.21 1o6iB1 SER 469 HB2 0.08 -0.04 -0.05 -0.04 3.95 3.89 1o6iB1 SER 469 HB3 0.07 -0.03 -0.08 -0.04 3.93 3.85 1o6iB1 TYR 470 H 0.37 0.80 0.23 -0.55 8.29 9.14 1o6iB1 TYR 470 HA 0.04 0.01 0.65 -0.75 4.56 4.50 1o6iB1 TYR 470 HB2 -0.23 0.03 -0.36 -0.04 3.06 2.46 1o6iB1 TYR 470 HB3 -0.34 0.01 -0.07 -0.04 2.98 2.53 1o6iB1 TYR 470 HD2 -0.32 0.03 -0.00 -0.04 7.15 6.82 1o6iB1 TYR 470 HE2 -0.15 0.06 -0.01 -0.04 6.85 6.70 1o6iB1 GLN 471 H -0.35 0.15 0.13 -0.55 8.47 7.85 1o6iB1 GLN 471 HA -0.16 0.03 0.37 -0.75 4.36 3.84 1o6iB1 GLN 471 HB2 -0.05 0.10 -0.05 -0.04 2.15 2.11 1o6iB1 GLN 471 HB3 -0.09 0.04 0.17 -0.04 2.02 2.09 1o6iB1 GLN 471 HG2 -0.49 0.01 0.08 -0.04 2.40 1.96 1o6iB1 GLN 471 HG3 -1.65 -0.09 -0.05 -0.04 2.39 0.56 1o6iB1 GLN 471 HE21 -0.10 0.00 -0.00 -0.04 6.97 6.83 1o6iB1 GLN 471 HE22 -0.29 -0.01 0.02 -0.04 7.69 7.36 1o6iB1 GLY 472 H -0.04 0.03 -0.14 -0.55 8.43 7.73 1o6iB1 GLY 472 HA2 -0.18 0.01 0.35 -0.51 4.01 3.68 1o6iB1 GLY 472 HA3 -0.28 0.18 0.61 -0.51 4.01 4.01 1o6iB1 TYR 473 H 0.19 0.43 -0.25 -0.55 8.29 8.11 1o6iB1 TYR 473 HA -0.17 0.16 1.11 -0.75 4.56 4.89 1o6iB1 TYR 473 HB2 -0.69 -0.03 -0.05 -0.04 3.06 2.25 1o6iB1 TYR 473 HB3 -0.78 0.07 0.14 -0.04 2.98 2.37 1o6iB1 TYR 473 HD2 -0.13 0.12 -0.03 -0.04 7.15 7.06 1o6iB1 TYR 473 HE2 -0.09 0.02 -0.00 -0.04 6.85 6.74 1o6iB1 VAL 474 H -0.13 0.67 0.16 -0.55 8.24 8.39 1o6iB1 VAL 474 HA 0.10 0.27 0.85 -0.75 4.13 4.60 1o6iB1 VAL 474 HB -0.05 -0.05 -0.10 -0.04 2.12 1.88 1o6iB1 VAL 474 HG13 0.04 0.01 -0.32 -0.04 0.97 0.65 1o6iB1 VAL 474 HG23 0.01 -0.03 -0.53 -0.04 0.95 0.35 1o6iB1 TRP 475 H 0.31 0.71 0.33 -0.55 7.97 8.78 1o6iB1 TRP 475 HA 0.05 0.29 1.06 -0.75 4.62 5.26 1o6iB1 TRP 475 HB2 -0.19 -0.03 -0.07 -0.04 3.23 2.89 1o6iB1 TRP 475 HB3 0.17 -0.07 -0.16 -0.04 3.23 3.13 1o6iB1 TRP 475 HD1 -0.09 0.10 -0.18 -0.04 7.22 7.01 1o6iB1 TRP 475 HE1 0.07 0.46 -0.02 -0.04 10.20 10.67 1o6iB1 TRP 475 HE3 0.02 -0.04 -0.54 -0.04 7.59 7.00 1o6iB1 TRP 475 HZ2 0.00 0.11 -0.12 -0.04 7.44 7.39 1o6iB1 TRP 475 HZ3 -0.07 0.05 -0.07 -0.04 7.13 6.99 1o6iB1 TRP 475 HH2 -0.14 0.05 -0.04 -0.04 7.19 7.02 1o6iB1 GLN 476 H 0.30 0.57 0.34 -0.55 8.47 9.14 1o6iB1 GLN 476 HA 0.21 0.49 1.09 -0.75 4.36 5.40 1o6iB1 GLN 476 HB2 0.08 -0.02 -0.14 -0.04 2.15 2.03 1o6iB1 GLN 476 HB3 0.06 -0.05 0.03 -0.04 2.02 2.01 1o6iB1 GLN 476 HG2 -0.02 0.08 -0.15 -0.04 2.40 2.27 1o6iB1 GLN 476 HG3 0.03 0.16 -0.25 -0.04 2.39 2.29 1o6iB1 GLN 476 HE21 0.01 -0.07 -0.01 -0.04 6.97 6.86 1o6iB1 GLN 476 HE22 0.01 0.41 0.06 -0.04 7.69 8.14 1o6iB1 THR 477 H -0.19 0.44 0.18 -0.55 8.28 8.17 1o6iB1 THR 477 HA -0.77 0.22 0.68 -0.75 4.39 3.76 1o6iB1 THR 477 HB -0.74 0.09 0.10 -0.04 4.32 3.73 1o6iB1 THR 477 HG23 -1.58 0.01 -0.08 -0.04 1.22 -0.47 1o6iB1 LYS 478 H -0.69 0.52 0.37 -0.55 8.42 8.07 1o6iB1 LYS 478 HA -0.05 0.15 0.73 -0.75 4.32 4.40 1o6iB1 LYS 478 HB2 -0.26 0.01 0.08 -0.04 1.87 1.66 1o6iB1 LYS 478 HB3 0.20 -0.05 0.11 -0.04 1.79 2.00 1o6iB1 LYS 478 HG2 0.05 -0.03 -0.05 -0.04 1.46 1.38 1o6iB1 LYS 478 HG3 -0.10 0.08 -0.13 -0.04 1.46 1.27 1o6iB1 LYS 478 HD2 -0.08 0.12 -0.05 -0.04 1.69 1.64 1o6iB1 LYS 478 HD3 0.17 -0.12 -0.03 -0.04 1.68 1.66 1o6iB1 LYS 478 HE2 0.09 -0.11 -0.13 -0.04 2.99 2.79 1o6iB1 LYS 478 HE3 0.04 -0.03 -0.75 -0.04 2.99 2.21 1o6iB1 TRP 479 H -0.55 0.22 0.10 -0.55 7.97 7.20 1o6iB1 TRP 479 HA -0.07 0.11 0.43 -0.75 4.62 4.34 1o6iB1 TRP 479 HB2 -0.03 -0.09 0.18 -0.04 3.23 3.25 1o6iB1 TRP 479 HB3 -0.05 0.14 0.04 -0.04 3.23 3.32 1o6iB1 TRP 479 HD1 -0.02 0.26 -0.11 -0.04 7.22 7.31 1o6iB1 TRP 479 HE1 -0.03 0.00 -0.08 -0.04 10.20 10.05 1o6iB1 TRP 479 HE3 -0.05 0.10 -0.28 -0.04 7.59 7.31 1o6iB1 TRP 479 HZ2 -0.03 -0.05 -0.11 -0.04 7.44 7.21 1o6iB1 TRP 479 HZ3 -0.02 0.04 -0.07 -0.04 7.13 7.04 1o6iB1 TRP 479 HH2 -0.00 -0.04 -0.28 -0.04 7.19 6.82 1o6iB1 GLY 480 H 0.28 0.13 0.11 -0.55 8.43 8.41 1o6iB1 GLY 480 HA2 -0.09 0.16 0.61 -0.51 4.01 4.18 1o6iB1 GLY 480 HA3 -0.03 -0.01 0.35 -0.51 4.01 3.81 1o6iB1 TYR 481 H -0.30 0.13 0.16 -0.55 8.29 7.72 1o6iB1 TYR 481 HA 0.02 0.02 0.23 -0.75 4.56 4.08 1o6iB1 TYR 481 HB2 0.08 0.15 0.04 -0.04 3.06 3.29 1o6iB1 TYR 481 HB3 0.05 -0.01 0.18 -0.04 2.98 3.15 1o6iB1 TYR 481 HD2 0.03 0.02 -0.12 -0.04 7.15 7.04 1o6iB1 TYR 481 HE2 0.01 0.01 -0.02 -0.04 6.85 6.80 1o6iB1 ILE 482 H -0.03 0.57 0.04 -0.55 8.25 8.28 1o6iB1 ILE 482 HA 0.00 0.07 0.58 -0.75 4.18 4.08 1o6iB1 ILE 482 HB -0.18 -0.04 0.11 -0.04 1.89 1.74 1o6iB1 ILE 482 HG12 -0.32 0.04 -0.21 -0.04 1.49 0.95 1o6iB1 ILE 482 HG13 -0.86 -0.02 -0.07 -0.04 1.21 0.21 1o6iB1 ILE 482 HG23 -0.46 0.01 -0.18 -0.04 0.93 0.26 1o6iB1 ILE 482 HD13 -0.65 -0.01 -0.27 -0.04 0.88 -0.10 1o6iB1 THR 483 H 0.12 0.11 0.21 -0.55 8.28 8.16 1o6iB1 THR 483 HA 0.19 0.40 0.93 -0.75 4.39 5.16 1o6iB1 THR 483 HB 0.10 -0.01 0.08 -0.04 4.32 4.45 1o6iB1 THR 483 HG23 0.10 0.03 -0.21 -0.04 1.22 1.09 1o6iB1 SER 484 H 0.17 -0.04 0.00 -0.55 8.46 8.05 1o6iB1 SER 484 HA 0.09 0.15 0.66 -0.75 4.49 4.63 1o6iB1 SER 484 HB2 0.06 0.10 -0.05 -0.04 3.95 4.01 1o6iB1 SER 484 HB3 0.09 -0.01 0.01 -0.04 3.93 3.98 1o6iB1 ALA 485 H -0.12 0.11 0.09 -0.55 8.40 7.93 1o6iB1 ALA 485 HA -1.33 0.17 0.49 -0.75 4.34 2.92 1o6iB1 ALA 485 HB3 -0.59 0.01 0.03 -0.04 1.41 0.83 1o6iB1 PRO 486 HA -1.90 -0.01 0.29 -0.51 4.44 2.31 1o6iB1 PRO 486 HB2 -2.01 0.05 -0.09 -0.04 2.28 0.19 1o6iB1 PRO 486 HB3 -2.81 0.03 -0.09 -0.04 2.02 -0.89 1o6iB1 PRO 486 HG2 -1.73 0.05 -0.11 -0.04 2.03 0.21 1o6iB1 PRO 486 HG3 -3.71 0.06 -0.10 -0.04 2.03 -1.76 1o6iB1 PRO 486 HD2 -2.72 0.09 0.10 -0.04 3.68 1.10 1o6iB1 PRO 486 HD3 -2.77 0.19 0.12 -0.04 3.65 1.14 1o6iB1 GLY 487 H -0.86 0.16 0.06 -0.55 8.43 7.24 1o6iB1 GLY 487 HA2 -0.24 0.05 0.37 -0.51 4.01 3.68 1o6iB1 GLY 487 HA3 -0.43 0.19 0.58 -0.51 4.01 3.84 1o6iB1 SER 488 H -0.36 0.38 -0.80 -0.55 8.46 7.13 1o6iB1 SER 488 HA -0.05 0.14 0.47 -0.75 4.49 4.29 1o6iB1 SER 488 HB2 -0.05 -0.03 0.13 -0.04 3.95 3.96 1o6iB1 SER 488 HB3 -0.15 0.04 -0.02 -0.04 3.93 3.76 1o6iB1 ASP 489 H -0.02 0.21 -0.46 -0.55 8.40 7.58 1o6iB1 ASP 489 HA 0.07 0.11 0.33 -0.75 4.63 4.38 1o6iB1 ASP 489 HB2 0.10 -0.06 0.17 -0.04 2.71 2.88 1o6iB1 ASP 489 HB3 0.05 0.35 -0.11 -0.04 2.70 2.95 1o6iB1 SER 490 H 0.14 0.18 0.12 -0.55 8.46 8.36 1o6iB1 SER 490 HA 0.14 0.16 0.34 -0.75 4.49 4.37 1o6iB1 SER 490 HB2 0.32 0.02 0.11 -0.04 3.95 4.35 1o6iB1 SER 490 HB3 0.19 0.03 0.12 -0.04 3.93 4.23 1o6iB1 ALA 491 H -0.08 0.04 -0.44 -0.55 8.40 7.37 1o6iB1 ALA 491 HA -1.66 0.11 0.40 -0.75 4.34 2.44 1o6iB1 ALA 491 HB3 -0.90 -0.00 -0.02 -0.04 1.41 0.44 1o6iB1 TRP 492 H 0.07 0.25 -0.27 -0.55 7.97 7.48 1o6iB1 TRP 492 HA -0.14 0.31 0.89 -0.75 4.62 4.92 1o6iB1 TRP 492 HB2 -0.22 -0.13 0.01 -0.04 3.23 2.84 1o6iB1 TRP 492 HB3 0.08 0.04 -0.17 -0.04 3.23 3.14 1o6iB1 TRP 492 HD1 -0.34 -0.05 -0.33 -0.04 7.22 6.46 1o6iB1 TRP 492 HE1 -0.32 0.33 -0.44 -0.04 10.20 9.73 1o6iB1 TRP 492 HE3 -0.02 -0.02 -0.52 -0.04 7.59 6.98 1o6iB1 TRP 492 HZ2 -0.21 0.11 -0.16 -0.04 7.44 7.14 1o6iB1 TRP 492 HZ3 -0.22 0.14 -0.28 -0.04 7.13 6.73 1o6iB1 TRP 492 HH2 -1.10 -0.00 -0.19 -0.04 7.19 5.85 1o6iB1 LEU 493 H 0.29 0.65 0.29 -0.55 8.37 9.06 1o6iB1 LEU 493 HA 0.16 0.12 0.94 -0.75 4.35 4.82 1o6iB1 LEU 493 HB2 0.06 -0.03 -0.05 -0.04 1.64 1.58 1o6iB1 LEU 493 HB3 0.06 0.02 0.12 -0.04 1.64 1.80 1o6iB1 LEU 493 HG -0.05 0.22 -0.37 -0.04 1.64 1.39 1o6iB1 LEU 493 HD13 -0.01 -0.04 -0.02 -0.04 0.93 0.82 1o6iB1 LEU 493 HD23 0.01 -0.00 -0.11 -0.04 0.89 0.75 1o6iB1 LYS 494 H -0.15 0.12 0.13 -0.55 8.42 7.98 1o6iB1 LYS 494 HA -0.90 0.09 0.60 -0.75 4.32 3.36 1o6iB1 LYS 494 HB2 -0.55 -0.06 0.20 -0.04 1.87 1.41 1o6iB1 LYS 494 HB3 -0.70 0.10 -0.00 -0.04 1.79 1.15 1o6iB1 LYS 494 HG2 -2.29 0.03 -0.00 -0.04 1.46 -0.85 1o6iB1 LYS 494 HG3 -1.66 -0.09 0.01 -0.04 1.46 -0.32 1o6iB1 LYS 494 HD2 -1.40 0.11 0.02 -0.04 1.69 0.37 1o6iB1 LYS 494 HD3 -1.64 0.02 -0.00 -0.04 1.68 0.01 1o6iB1 LYS 494 HE2 -0.33 -0.05 0.04 -0.04 2.99 2.61 1o6iB1 LYS 494 HE3 -0.50 -0.05 0.07 -0.04 2.99 2.47 1o6iB1 VAL 495 H -0.27 0.70 0.46 -0.55 8.24 8.58 1o6iB1 VAL 495 HA -0.15 0.23 1.01 -0.75 4.13 4.46 1o6iB1 VAL 495 HB -0.06 -0.00 0.03 -0.04 2.12 2.05 1o6iB1 VAL 495 HG13 -0.04 0.01 -0.26 -0.04 0.97 0.64 1o6iB1 VAL 495 HG23 -0.02 -0.01 -0.24 -0.04 0.95 0.64 1o6iB1 GLY 496 H -0.18 0.28 0.31 -0.55 8.43 8.29 1o6iB1 GLY 496 HA2 -0.07 0.25 0.47 -0.51 4.01 4.14 1o6iB1 GLY 496 HA3 -0.06 -0.01 0.25 -0.51 4.01 3.67 1o6iB1 ARG 497 H -0.06 0.71 0.22 -0.55 8.46 8.78 1o6iB1 ARG 497 HA -0.18 0.17 1.02 -0.75 4.34 4.59 1o6iB1 ARG 497 HB2 -0.08 0.01 -0.07 -0.04 1.90 1.72 1o6iB1 ARG 497 HB3 -0.16 0.07 -0.01 -0.04 1.80 1.66 1o6iB1 ARG 497 HG2 -0.18 0.02 0.02 -0.04 1.67 1.49 1o6iB1 ARG 497 HG3 -0.01 -0.06 -0.20 -0.04 1.67 1.35 1o6iB1 ARG 497 HD2 -0.09 -0.05 -0.02 -0.04 3.22 3.02 1o6iB1 ARG 497 HD3 -0.02 0.01 -0.04 -0.04 3.22 3.13 1o6iB1 VAL 498 H -0.21 0.57 0.10 -0.55 8.24 8.14 1o6iB1 VAL 498 HA -0.05 0.14 0.59 -0.75 4.13 4.05 1o6iB1 VAL 498 HB -0.12 -0.00 -0.02 -0.04 2.12 1.94 1o6iB1 VAL 498 HG13 -0.04 0.05 -0.16 -0.04 0.97 0.78 1o6iB1 VAL 498 HG23 -0.02 -0.05 -0.33 -0.04 0.95 0.51 1o6iB1 ALA 499 H -0.04 0.12 0.08 -0.55 8.40 8.01 1o6iB1 ALA 499 HA -0.05 0.18 0.27 -0.75 4.34 3.98 1o6iB1 ALA 499 HB3 -0.03 0.01 0.06 -0.04 1.41 1.42