============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 96 rings ring int. center anis. iso. PHE 10 1.000 70.500 73.445 63.342 -99.200 -91.000 TYR 16 0.840 75.607 95.394 60.694 -99.200 -91.000 HIS 23 0.900 78.806 77.141 51.238 -99.200 -91.000 TRP 38 1.040 80.756 85.525 52.841 -99.200 -91.000 TRP6 38 1.020 82.316 85.583 51.084 -99.200 -91.000 TYR 51 0.840 94.299 84.543 48.001 -99.200 -91.000 TRP 52 1.040 97.889 84.925 55.466 -99.200 -91.000 TRP6 52 1.020 95.836 85.832 56.168 -99.200 -91.000 TYR 69 0.840 67.257 81.235 47.661 -99.200 -91.000 PHE 71 1.000 61.215 77.308 47.548 -99.200 -91.000 PHE 72 1.000 54.615 80.405 49.363 -99.200 -91.000 TYR 74 0.840 64.828 81.819 52.607 -99.200 -91.000 PHE 78 1.000 71.679 91.201 51.695 -99.200 -91.000 HIS 80 0.900 78.496 88.138 50.263 -99.200 -91.000 HIS 81 0.900 78.315 80.957 45.920 -99.200 -91.000 TYR 89 0.840 99.000 71.439 42.225 -99.200 -91.000 TYR 93 0.840 97.313 79.132 49.764 -99.200 -91.000 TYR 94 0.840 96.386 80.485 58.532 -99.200 -91.000 TYR 95 0.840 88.576 80.705 53.870 -99.200 -91.000 PHE 106 1.000 85.982 80.483 58.353 -99.200 -91.000 PHE 108 1.000 92.165 77.424 50.880 -99.200 -91.000 TYR 120 0.840 93.358 64.485 49.021 -99.200 -91.000 PHE 122 1.000 89.437 61.807 47.517 -99.200 -91.000 PHE 132 1.000 68.800 65.771 68.511 -99.200 -91.000 HIS 140 0.900 81.019 57.875 65.166 -99.200 -91.000 TYR 141 0.840 85.194 63.308 57.262 -99.200 -91.000 PHE 153 1.000 76.244 65.604 51.176 -99.200 -91.000 TYR 159 0.840 67.059 64.498 53.779 -99.200 -91.000 TYR 163 0.840 62.218 71.148 58.661 -99.200 -91.000 HIS 166 0.900 59.972 72.548 49.017 -99.200 -91.000 TRP 171 1.040 67.901 74.555 51.354 -99.200 -91.000 TRP6 171 1.020 69.765 73.237 50.754 -99.200 -91.000 TRP 174 1.040 72.689 70.341 56.117 -99.200 -91.000 TRP6 174 1.020 74.280 70.469 54.381 -99.200 -91.000 PHE 177 1.000 75.059 69.436 61.073 -99.200 -91.000 TYR 184 0.840 87.678 75.425 59.726 -99.200 -91.000 TRP 187 1.040 82.224 68.766 53.376 -99.200 -91.000 TRP6 187 1.020 80.252 67.999 54.413 -99.200 -91.000 TRP 189 1.040 78.913 71.144 47.772 -99.200 -91.000 TRP6 189 1.020 78.179 70.335 49.855 -99.200 -91.000 HIS 194 0.900 64.490 64.719 50.603 -99.200 -91.000 PHE 198 1.000 57.792 70.409 39.338 -99.200 -91.000 PHE 208 1.000 68.310 69.532 40.608 -99.200 -91.000 PHE 211 1.000 72.877 71.559 45.257 -99.200 -91.000 TYR 213 0.840 69.501 81.582 43.201 -99.200 -91.000 TYR 215 0.840 75.304 74.150 49.691 -99.200 -91.000 HIS 216 0.900 77.336 79.324 42.817 -99.200 -91.000 TYR 219 0.840 78.610 75.063 35.527 -99.200 -91.000 PHE 228 1.000 71.705 71.201 38.602 -99.200 -91.000 TRP 229 1.040 76.458 67.439 33.213 -99.200 -91.000 TRP6 229 1.020 74.208 68.003 33.029 -99.200 -91.000 TYR 230 0.840 80.864 68.893 39.897 -99.200 -91.000 HIS 238 0.900 89.183 62.397 35.530 -99.200 -91.000 TYR 245 0.840 66.873 61.812 41.529 -99.200 -91.000 TYR 248 0.840 69.263 59.025 33.357 -99.200 -91.000 TYR 255 0.840 74.277 59.215 25.615 -99.200 -91.000 TRP 257 1.040 80.840 66.769 30.849 -99.200 -91.000 TRP6 257 1.020 81.008 65.438 32.792 -99.200 -91.000 TRP 272 1.040 93.478 55.095 43.164 -99.200 -91.000 TRP6 272 1.020 92.635 52.925 43.480 -99.200 -91.000 HIS 278 0.900 70.490 60.897 46.532 -99.200 -91.000 TYR 282 0.840 74.730 46.115 39.646 -99.200 -91.000 TYR 285 0.840 69.649 48.153 52.498 -99.200 -91.000 HIS 287 0.900 63.478 54.339 50.945 -99.200 -91.000 HIS 288 0.900 64.380 55.593 47.436 -99.200 -91.000 PHE 289 1.000 64.819 45.388 43.979 -99.200 -91.000 PHE 299 1.000 75.004 57.657 31.666 -99.200 -91.000 TRP 302 1.040 78.718 54.472 27.926 -99.200 -91.000 TRP6 302 1.020 78.011 56.719 27.855 -99.200 -91.000 PHE 303 1.000 79.200 54.313 35.253 -99.200 -91.000 TYR 306 0.840 85.777 54.680 28.685 -99.200 -91.000 PHE 312 1.000 82.777 55.588 47.003 -99.200 -91.000 HIS 315 0.900 67.006 57.982 46.342 -99.200 -91.000 HIS 317 0.900 67.316 58.032 53.939 -99.200 -91.000 TYR 319 0.840 78.615 49.813 53.996 -99.200 -91.000 TYR 330 0.840 66.996 41.737 28.793 -99.200 -91.000 TYR 348 0.840 78.108 49.135 40.109 -99.200 -91.000 TYR 357 0.840 63.520 61.593 56.878 -99.200 -91.000 TYR 371 0.840 72.478 42.365 43.344 -99.200 -91.000 PHE 374 1.000 79.034 44.468 55.700 -99.200 -91.000 PHE 379 1.000 70.766 56.742 61.038 -99.200 -91.000 HIS 381 0.900 82.612 58.516 59.082 -99.200 -91.000 PHE 384 1.000 88.513 54.657 47.316 -99.200 -91.000 HIS 391 0.900 97.768 47.434 47.119 -99.200 -91.000 HIS 393 0.900 91.427 50.054 54.620 -99.200 -91.000 PHE 394 1.000 84.135 52.184 51.647 -99.200 -91.000 TRP 396 1.040 79.546 51.841 56.931 -99.200 -91.000 TRP6 396 1.020 78.269 50.193 58.065 -99.200 -91.000 TRP 411 1.040 93.692 46.480 52.222 -99.200 -91.000 TRP6 411 1.020 94.949 48.444 51.883 -99.200 -91.000 PHE 412 1.000 87.237 49.532 46.791 -99.200 -91.000 PHE 413 1.000 94.067 44.008 45.849 -99.200 -91.000 HIS 416 0.900 95.449 51.438 33.559 -99.200 -91.000 TRP 417 1.040 97.944 52.205 37.272 -99.200 -91.000 TRP6 417 1.020 99.915 52.473 35.984 -99.200 -91.000 TYR 418 0.840 97.924 44.075 42.453 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kbpA1 ARG 9 HA 0.16 -0.01 0.13 -0.75 4.34 3.87 3kbpA1 ARG 9 HB2 0.08 0.22 0.03 -0.04 1.90 2.19 3kbpA1 ARG 9 HB3 0.15 -0.22 0.16 -0.04 1.80 1.85 3kbpA1 ARG 9 HG2 0.12 -0.02 0.08 -0.04 1.67 1.81 3kbpA1 ARG 9 HG3 0.09 0.04 0.09 -0.04 1.67 1.84 3kbpA1 ARG 9 HD2 0.08 0.00 0.08 -0.04 3.22 3.34 3kbpA1 ARG 9 HD3 0.09 0.21 0.18 -0.04 3.22 3.65 3kbpA1 ASP 10 H 0.03 0.24 0.07 -0.55 8.40 8.19 3kbpA1 ASP 10 HA -0.09 -0.04 0.55 -0.75 4.63 4.30 3kbpA1 ASP 10 HB2 0.08 -0.03 0.10 -0.04 2.71 2.82 3kbpA1 ASP 10 HB3 0.13 0.14 -0.05 -0.04 2.70 2.88 3kbpA1 MET 11 H -0.40 0.36 0.36 -0.55 8.47 8.25 3kbpA1 MET 11 HA -0.94 -0.01 0.41 -0.75 4.52 3.24 3kbpA1 MET 11 HB2 -0.45 0.04 0.07 -0.04 2.15 1.77 3kbpA1 MET 11 HB3 -0.59 -0.05 0.05 -0.04 2.03 1.40 3kbpA1 MET 11 HG2 -1.35 -0.08 -0.08 -0.04 2.63 1.08 3kbpA1 MET 11 HG3 -0.61 0.06 -0.35 -0.04 2.56 1.62 3kbpA1 MET 11 HE3 -1.00 0.03 -0.13 -0.04 2.10 0.96 3kbpA1 PRO 12 HA 0.10 0.11 0.49 -0.51 4.44 4.63 3kbpA1 PRO 12 HB2 0.08 -0.11 0.04 -0.04 2.28 2.25 3kbpA1 PRO 12 HB3 0.08 0.10 0.14 -0.04 2.02 2.30 3kbpA1 PRO 12 HG2 0.04 -0.16 0.01 -0.04 2.03 1.89 3kbpA1 PRO 12 HG3 0.11 0.08 0.06 -0.04 2.03 2.23 3kbpA1 PRO 12 HD2 -0.15 0.04 0.24 -0.04 3.68 3.77 3kbpA1 PRO 12 HD3 0.06 0.22 0.20 -0.04 3.65 4.08 3kbpA1 LEU 13 H 0.09 0.12 0.14 -0.55 8.37 8.18 3kbpA1 LEU 13 HA 0.21 0.15 0.20 -0.75 4.35 4.16 3kbpA1 LEU 13 HB2 0.06 -0.04 0.09 -0.04 1.64 1.70 3kbpA1 LEU 13 HB3 0.04 0.07 -0.00 -0.04 1.64 1.71 3kbpA1 LEU 13 HG 0.01 -0.03 0.09 -0.04 1.64 1.67 3kbpA1 LEU 13 HD13 -0.01 0.00 0.01 -0.04 0.93 0.88 3kbpA1 LEU 13 HD23 -0.16 0.02 -0.04 -0.04 0.89 0.66 3kbpA1 ASP 14 H 0.10 -0.01 -0.20 -0.55 8.40 7.74 3kbpA1 ASP 14 HA 0.09 0.16 0.39 -0.75 4.63 4.51 3kbpA1 ASP 14 HB2 0.05 0.02 -0.03 -0.04 2.71 2.72 3kbpA1 ASP 14 HB3 0.06 0.01 0.03 -0.04 2.70 2.76 3kbpA1 SER 15 H 0.07 0.17 -0.42 -0.55 8.46 7.73 3kbpA1 SER 15 HA -0.03 -0.08 0.28 -0.75 4.49 3.90 3kbpA1 SER 15 HB2 -0.54 0.09 -0.00 -0.04 3.95 3.46 3kbpA1 SER 15 HB3 -0.40 -0.10 0.03 -0.04 3.93 3.42 3kbpA1 ASP 16 H -0.03 0.09 0.13 -0.55 8.40 8.04 3kbpA1 ASP 16 HA 0.02 0.14 0.45 -0.75 4.63 4.49 3kbpA1 ASP 16 HB2 0.01 0.06 0.03 -0.04 2.71 2.77 3kbpA1 ASP 16 HB3 0.01 -0.01 0.12 -0.04 2.70 2.77 3kbpA1 VAL 17 H -0.19 -0.08 -0.56 -0.55 8.24 6.86 3kbpA1 VAL 17 HA 0.00 0.17 0.59 -0.75 4.13 4.13 3kbpA1 VAL 17 HB -0.20 -0.08 0.03 -0.04 2.12 1.83 3kbpA1 VAL 17 HG13 -0.97 -0.02 -0.12 -0.04 0.97 -0.18 3kbpA1 VAL 17 HG23 0.11 0.02 0.04 -0.04 0.95 1.07 3kbpA1 PHE 18 H -0.15 0.34 -0.24 -0.55 8.34 7.74 3kbpA1 PHE 18 HA 0.05 0.09 0.39 -0.75 4.62 4.40 3kbpA1 PHE 18 HB2 0.00 0.27 -0.04 -0.04 3.15 3.34 3kbpA1 PHE 18 HB3 0.02 -0.10 0.12 -0.04 3.06 3.05 3kbpA1 PHE 18 HD2 0.00 0.13 -0.16 -0.04 7.28 7.22 3kbpA1 PHE 18 HE2 -0.08 0.12 -0.28 -0.04 7.38 7.09 3kbpA1 PHE 18 HZ -0.16 0.01 -0.05 -0.04 7.32 7.09 3kbpA1 ARG 19 H 0.11 0.23 -0.67 -0.55 8.46 7.58 3kbpA1 ARG 19 HA 0.11 -0.02 0.38 -0.75 4.34 4.04 3kbpA1 ARG 19 HB2 0.07 0.14 0.05 -0.04 1.90 2.11 3kbpA1 ARG 19 HB3 0.07 -0.01 -0.11 -0.04 1.80 1.70 3kbpA1 ARG 19 HG2 0.06 -0.06 0.01 -0.04 1.67 1.63 3kbpA1 ARG 19 HG3 0.07 0.07 -0.01 -0.04 1.67 1.75 3kbpA1 ARG 19 HD2 0.04 0.07 0.09 -0.04 3.22 3.38 3kbpA1 ARG 19 HD3 0.04 -0.03 0.00 -0.04 3.22 3.19 3kbpA1 VAL 20 H 0.07 0.04 0.13 -0.55 8.24 7.94 3kbpA1 VAL 20 HA 0.08 0.21 0.76 -0.75 4.13 4.43 3kbpA1 VAL 20 HB 0.06 -0.03 0.05 -0.04 2.12 2.17 3kbpA1 VAL 20 HG13 0.05 -0.04 0.09 -0.04 0.97 1.03 3kbpA1 VAL 20 HG23 0.05 0.03 -0.17 -0.04 0.95 0.82 3kbpA1 PRO 21 HA 0.05 0.04 0.35 -0.51 4.44 4.37 3kbpA1 PRO 21 HB2 0.05 0.08 0.00 -0.04 2.28 2.37 3kbpA1 PRO 21 HB3 0.07 0.01 0.13 -0.04 2.02 2.19 3kbpA1 PRO 21 HG2 0.07 0.01 0.00 -0.04 2.03 2.07 3kbpA1 PRO 21 HG3 0.09 0.11 0.10 -0.04 2.03 2.29 3kbpA1 PRO 21 HD2 0.08 -0.02 0.27 -0.04 3.68 3.98 3kbpA1 PRO 21 HD3 0.09 0.21 0.27 -0.04 3.65 4.18 3kbpA1 PRO 22 HA 0.04 0.00 0.59 -0.51 4.44 4.57 3kbpA1 PRO 22 HB2 0.03 -0.04 -0.01 -0.04 2.28 2.22 3kbpA1 PRO 22 HB3 0.03 0.02 0.13 -0.04 2.02 2.16 3kbpA1 PRO 22 HG2 0.02 0.04 0.11 -0.04 2.03 2.15 3kbpA1 PRO 22 HG3 0.02 0.01 0.08 -0.04 2.03 2.09 3kbpA1 PRO 22 HD2 0.03 0.09 0.25 -0.04 3.68 4.02 3kbpA1 PRO 22 HD3 0.04 0.15 0.16 -0.04 3.65 3.96 3kbpA1 GLY 23 H 0.06 0.05 0.06 -0.55 8.43 8.04 3kbpA1 GLY 23 HA2 0.07 -0.06 0.32 -0.51 4.01 3.83 3kbpA1 GLY 23 HA3 0.05 0.29 0.71 -0.51 4.01 4.55 3kbpA1 TYR 24 H 0.18 0.14 0.07 -0.55 8.29 8.12 3kbpA1 TYR 24 HA 0.04 0.04 0.64 -0.75 4.56 4.52 3kbpA1 TYR 24 HB2 0.02 0.00 0.10 -0.04 3.06 3.15 3kbpA1 TYR 24 HB3 0.02 0.03 0.12 -0.04 2.98 3.11 3kbpA1 TYR 24 HD2 0.03 0.01 -0.05 -0.04 7.15 7.10 3kbpA1 TYR 24 HE2 0.03 0.02 -0.07 -0.04 6.85 6.79 3kbpA1 ASN 25 H -0.33 0.13 0.21 -0.55 8.53 8.00 3kbpA1 ASN 25 HA -0.21 -0.18 0.42 -0.75 4.76 4.03 3kbpA1 ASN 25 HB2 -1.07 -0.06 -0.28 -0.04 2.88 1.43 3kbpA1 ASN 25 HB3 -0.17 0.10 0.21 -0.04 2.79 2.90 3kbpA1 ASN 25 HD21 0.02 0.40 -0.15 -0.04 7.03 7.26 3kbpA1 ASN 25 HD22 -0.01 -0.07 -0.03 -0.04 7.74 7.59 3kbpA1 ALA 26 H -0.03 0.14 -0.11 -0.55 8.40 7.85 3kbpA1 ALA 26 HA 0.02 0.25 0.63 -0.75 4.34 4.49 3kbpA1 ALA 26 HB3 0.03 0.01 -0.22 -0.04 1.41 1.19 3kbpA1 PRO 27 HA 0.25 0.08 0.40 -0.51 4.44 4.66 3kbpA1 PRO 27 HB2 -0.13 0.01 -0.00 -0.04 2.28 2.12 3kbpA1 PRO 27 HB3 -0.26 -0.09 -0.03 -0.04 2.02 1.60 3kbpA1 PRO 27 HG2 -0.00 -0.02 0.15 -0.04 2.03 2.11 3kbpA1 PRO 27 HG3 -0.14 0.28 0.10 -0.04 2.03 2.22 3kbpA1 PRO 27 HD2 0.00 0.24 0.35 -0.04 3.68 4.24 3kbpA1 PRO 27 HD3 -0.01 0.04 0.30 -0.04 3.65 3.93 3kbpA1 GLN 28 H 0.20 0.64 0.48 -0.55 8.47 9.24 3kbpA1 GLN 28 HA 0.13 0.19 0.88 -0.75 4.36 4.82 3kbpA1 GLN 28 HB2 0.10 -0.07 0.22 -0.04 2.15 2.36 3kbpA1 GLN 28 HB3 0.09 0.14 0.10 -0.04 2.02 2.31 3kbpA1 GLN 28 HG2 0.10 0.07 0.08 -0.04 2.40 2.61 3kbpA1 GLN 28 HG3 0.10 -0.05 -0.14 -0.04 2.39 2.26 3kbpA1 GLN 28 HE21 0.05 -0.05 -0.01 -0.04 6.97 6.91 3kbpA1 GLN 28 HE22 0.05 0.06 0.02 -0.04 7.69 7.78 3kbpA1 GLN 29 H 0.11 0.19 0.13 -0.55 8.47 8.36 3kbpA1 GLN 29 HA 0.09 0.17 0.12 -0.75 4.36 3.98 3kbpA1 GLN 29 HB2 0.12 0.05 -0.14 -0.04 2.15 2.13 3kbpA1 GLN 29 HB3 0.08 0.00 0.04 -0.04 2.02 2.10 3kbpA1 GLN 29 HG2 0.10 0.06 -0.09 -0.04 2.40 2.43 3kbpA1 GLN 29 HG3 0.09 -0.08 -0.22 -0.04 2.39 2.14 3kbpA1 GLN 29 HE21 0.08 -0.09 -0.11 -0.04 6.97 6.81 3kbpA1 GLN 29 HE22 0.04 0.09 -0.07 -0.04 7.69 7.71 3kbpA1 VAL 30 H 0.10 -0.02 -0.37 -0.55 8.24 7.39 3kbpA1 VAL 30 HA 0.15 0.24 0.58 -0.75 4.13 4.34 3kbpA1 VAL 30 HB -0.34 -0.04 0.02 -0.04 2.12 1.72 3kbpA1 VAL 30 HG13 -0.54 -0.00 -0.14 -0.04 0.97 0.25 3kbpA1 VAL 30 HG23 0.06 -0.02 -0.16 -0.04 0.95 0.79 3kbpA1 HIS 31 H -0.04 0.48 0.37 -0.55 8.41 8.66 3kbpA1 HIS 31 HA -0.08 0.04 0.24 -0.75 4.63 4.08 3kbpA1 HIS 31 HB2 0.17 -0.06 -0.01 -0.04 3.26 3.32 3kbpA1 HIS 31 HB3 0.02 0.11 -0.20 -0.04 3.20 3.09 3kbpA1 HIS 31 HD2 0.45 -0.04 -0.13 -0.04 6.97 7.20 3kbpA1 HIS 31 HE1 -0.32 -0.05 -0.04 -0.04 7.75 7.30 3kbpA1 ILE 32 H 0.06 0.56 0.19 -0.55 8.25 8.50 3kbpA1 ILE 32 HA -0.06 0.44 1.14 -0.75 4.18 4.94 3kbpA1 ILE 32 HB -0.21 -0.12 0.02 -0.04 1.89 1.54 3kbpA1 ILE 32 HG12 0.04 0.45 -0.13 -0.04 1.49 1.81 3kbpA1 ILE 32 HG13 0.01 -0.15 -0.47 -0.04 1.21 0.57 3kbpA1 ILE 32 HG23 -0.15 -0.01 -0.17 -0.04 0.93 0.56 3kbpA1 ILE 32 HD13 0.04 0.00 -0.42 -0.04 0.88 0.46 3kbpA1 THR 33 H -0.06 0.27 0.35 -0.55 8.28 8.30 3kbpA1 THR 33 HA 0.06 -0.00 0.52 -0.75 4.39 4.21 3kbpA1 THR 33 HB 0.10 0.04 -0.02 -0.04 4.32 4.40 3kbpA1 THR 33 HG23 0.10 -0.03 0.20 -0.04 1.22 1.45 3kbpA1 GLN 34 H 0.04 0.12 0.13 -0.55 8.47 8.22 3kbpA1 GLN 34 HA -0.08 0.14 0.57 -0.75 4.36 4.24 3kbpA1 GLN 34 HB2 0.03 0.02 0.12 -0.04 2.15 2.27 3kbpA1 GLN 34 HB3 0.05 0.00 0.11 -0.04 2.02 2.14 3kbpA1 GLN 34 HG2 -0.01 0.15 -0.08 -0.04 2.40 2.43 3kbpA1 GLN 34 HG3 -0.04 -0.02 0.12 -0.04 2.39 2.41 3kbpA1 GLN 34 HE21 0.03 0.50 -0.15 -0.04 6.97 7.31 3kbpA1 GLN 34 HE22 0.01 -0.16 -0.32 -0.04 7.69 7.18 3kbpA1 GLY 35 H -0.12 0.62 -0.03 -0.55 8.43 8.36 3kbpA1 GLY 35 HA2 -0.09 0.17 0.50 -0.51 4.01 4.08 3kbpA1 GLY 35 HA3 -0.12 -0.02 -0.09 -0.51 4.01 3.28 3kbpA1 ASP 36 H -0.06 0.11 -0.08 -0.55 8.40 7.83 3kbpA1 ASP 36 HA -0.05 0.30 0.92 -0.75 4.63 5.05 3kbpA1 ASP 36 HB2 -0.03 -0.06 0.17 -0.04 2.71 2.74 3kbpA1 ASP 36 HB3 -0.06 0.11 -0.18 -0.04 2.70 2.53 3kbpA1 LEU 37 H -0.00 0.15 0.17 -0.55 8.37 8.14 3kbpA1 LEU 37 HA 0.04 0.22 0.47 -0.75 4.35 4.32 3kbpA1 LEU 37 HB2 0.04 0.12 0.05 -0.04 1.64 1.80 3kbpA1 LEU 37 HB3 0.03 -0.03 0.10 -0.04 1.64 1.69 3kbpA1 LEU 37 HG 0.01 -0.05 -0.07 -0.04 1.64 1.50 3kbpA1 LEU 37 HD13 0.07 0.01 -0.09 -0.04 0.93 0.87 3kbpA1 LEU 37 HD23 0.06 0.04 -0.03 -0.04 0.89 0.91 3kbpA1 VAL 38 H 0.02 -0.09 0.01 -0.55 8.24 7.63 3kbpA1 VAL 38 HA 0.05 0.47 1.21 -0.75 4.13 5.11 3kbpA1 VAL 38 HB 0.14 0.04 0.14 -0.04 2.12 2.40 3kbpA1 VAL 38 HG13 0.06 0.00 -0.13 -0.04 0.97 0.86 3kbpA1 VAL 38 HG23 0.11 -0.03 -0.11 -0.04 0.95 0.89 3kbpA1 GLY 39 H -0.01 -0.06 -0.08 -0.55 8.43 7.73 3kbpA1 GLY 39 HA2 -0.00 0.06 0.31 -0.51 4.01 3.87 3kbpA1 GLY 39 HA3 0.08 0.36 0.95 -0.51 4.01 4.89 3kbpA1 ARG 40 H -0.14 0.01 -0.07 -0.55 8.46 7.71 3kbpA1 ARG 40 HA -0.22 0.37 0.95 -0.75 4.34 4.68 3kbpA1 ARG 40 HB2 -0.21 -0.00 0.21 -0.04 1.90 1.86 3kbpA1 ARG 40 HB3 -0.58 0.11 -0.12 -0.04 1.80 1.17 3kbpA1 ARG 40 HG2 -0.15 -0.14 0.03 -0.04 1.67 1.37 3kbpA1 ARG 40 HG3 -0.12 -0.07 0.10 -0.04 1.67 1.54 3kbpA1 ARG 40 HD2 -0.45 0.02 -0.07 -0.04 3.22 2.68 3kbpA1 ARG 40 HD3 -0.03 -0.02 -0.00 -0.04 3.22 3.13 3kbpA1 ALA 41 H -0.15 0.41 -0.25 -0.55 8.40 7.87 3kbpA1 ALA 41 HA -0.18 0.25 0.65 -0.75 4.34 4.31 3kbpA1 ALA 41 HB3 -0.11 -0.02 -0.13 -0.04 1.41 1.11 3kbpA1 MET 42 H -0.25 0.68 0.33 -0.55 8.47 8.68 3kbpA1 MET 42 HA -0.26 0.21 0.96 -0.75 4.52 4.68 3kbpA1 MET 42 HB2 -0.57 -0.06 -0.01 -0.04 2.15 1.46 3kbpA1 MET 42 HB3 -0.56 0.06 -0.14 -0.04 2.03 1.34 3kbpA1 MET 42 HG2 -0.58 -0.05 -0.38 -0.04 2.63 1.57 3kbpA1 MET 42 HG3 -1.85 0.02 -0.18 -0.04 2.56 0.51 3kbpA1 MET 42 HE3 -0.43 0.01 -0.16 -0.04 2.10 1.49 3kbpA1 ILE 43 H -0.16 0.56 0.25 -0.55 8.25 8.35 3kbpA1 ILE 43 HA -0.11 0.21 1.11 -0.75 4.18 4.63 3kbpA1 ILE 43 HB -0.04 -0.02 0.08 -0.04 1.89 1.87 3kbpA1 ILE 43 HG12 -0.08 -0.00 -0.18 -0.04 1.49 1.18 3kbpA1 ILE 43 HG13 -0.09 -0.13 -0.42 -0.04 1.21 0.53 3kbpA1 ILE 43 HG23 -0.03 0.00 -0.30 -0.04 0.93 0.56 3kbpA1 ILE 43 HD13 -0.06 0.01 -0.27 -0.04 0.88 0.52 3kbpA1 ILE 44 H -0.08 0.72 0.33 -0.55 8.25 8.67 3kbpA1 ILE 44 HA -0.17 0.16 0.79 -0.75 4.18 4.21 3kbpA1 ILE 44 HB 0.11 -0.07 0.03 -0.04 1.89 1.91 3kbpA1 ILE 44 HG12 -0.21 0.05 -0.04 -0.04 1.49 1.25 3kbpA1 ILE 44 HG13 -0.34 -0.03 -0.14 -0.04 1.21 0.67 3kbpA1 ILE 44 HG23 -0.42 0.01 -0.14 -0.04 0.93 0.35 3kbpA1 ILE 44 HD13 -0.57 0.01 -0.35 -0.04 0.88 -0.07 3kbpA1 SER 45 H -0.15 0.47 0.32 -0.55 8.46 8.55 3kbpA1 SER 45 HA -0.28 0.31 1.19 -0.75 4.49 4.95 3kbpA1 SER 45 HB2 -1.41 0.04 0.19 -0.04 3.95 2.73 3kbpA1 SER 45 HB3 -0.67 0.07 0.17 -0.04 3.93 3.45 3kbpA1 TRP 46 H -0.56 0.48 0.38 -0.55 7.97 7.71 3kbpA1 TRP 46 HA -0.03 0.30 0.43 -0.75 4.62 4.57 3kbpA1 TRP 46 HB2 -0.02 0.10 0.06 -0.04 3.23 3.33 3kbpA1 TRP 46 HB3 -0.07 -0.01 -0.19 -0.04 3.23 2.92 3kbpA1 TRP 46 HD1 -0.10 0.03 -0.29 -0.04 7.22 6.82 3kbpA1 TRP 46 HE1 -0.64 -0.03 -0.14 -0.04 10.20 9.36 3kbpA1 TRP 46 HE3 -0.14 -0.07 -0.57 -0.04 7.59 6.77 3kbpA1 TRP 46 HZ2 -0.24 0.16 0.03 -0.04 7.44 7.35 3kbpA1 TRP 46 HZ3 -0.09 0.01 -0.25 -0.04 7.13 6.76 3kbpA1 TRP 46 HH2 -0.02 0.05 -0.34 -0.04 7.19 6.84 3kbpA1 VAL 47 H 0.30 0.72 0.25 -0.55 8.24 8.97 3kbpA1 VAL 47 HA 0.00 0.36 1.12 -0.75 4.13 4.86 3kbpA1 VAL 47 HB 0.08 -0.05 -0.09 -0.04 2.12 2.03 3kbpA1 VAL 47 HG13 -0.02 -0.04 -0.35 -0.04 0.97 0.53 3kbpA1 VAL 47 HG23 -0.02 0.00 -0.28 -0.04 0.95 0.61 3kbpA1 THR 48 H 0.22 0.76 0.32 -0.55 8.28 9.03 3kbpA1 THR 48 HA 0.17 0.15 0.80 -0.75 4.39 4.75 3kbpA1 THR 48 HB 0.19 -0.13 0.00 -0.04 4.32 4.34 3kbpA1 THR 48 HG23 0.21 -0.00 -0.15 -0.04 1.22 1.24 3kbpA1 MET 49 H 0.05 0.12 0.11 -0.55 8.47 8.20 3kbpA1 MET 49 HA -0.09 0.17 1.01 -0.75 4.52 4.85 3kbpA1 MET 49 HB2 -0.00 0.01 0.06 -0.04 2.15 2.18 3kbpA1 MET 49 HB3 -0.04 0.03 0.03 -0.04 2.03 2.01 3kbpA1 MET 49 HG2 0.01 -0.03 -0.36 -0.04 2.63 2.21 3kbpA1 MET 49 HG3 0.01 0.06 -0.06 -0.04 2.56 2.53 3kbpA1 MET 49 HE3 0.01 0.00 -0.04 -0.04 2.10 2.03 3kbpA1 ASP 50 H -0.02 -0.02 0.12 -0.55 8.40 7.92 3kbpA1 ASP 50 HA 0.04 0.16 0.66 -0.75 4.63 4.74 3kbpA1 ASP 50 HB2 -0.55 -0.05 0.18 -0.04 2.71 2.24 3kbpA1 ASP 50 HB3 -0.29 0.05 0.01 -0.04 2.70 2.42 3kbpA1 GLU 51 H 0.05 0.25 0.03 -0.55 8.60 8.39 3kbpA1 GLU 51 HA 0.00 0.20 0.41 -0.75 4.29 4.14 3kbpA1 GLU 51 HB2 -0.07 -0.00 0.07 -0.04 2.09 2.04 3kbpA1 GLU 51 HB3 0.07 0.13 -0.01 -0.04 1.99 2.14 3kbpA1 GLU 51 HG2 0.13 -0.05 -0.24 -0.04 2.34 2.14 3kbpA1 GLU 51 HG3 0.00 -0.04 -0.11 -0.04 2.34 2.15 3kbpA1 PRO 52 HA -0.74 0.06 0.38 -0.51 4.44 3.64 3kbpA1 PRO 52 HB2 -0.25 -0.09 0.09 -0.04 2.28 1.99 3kbpA1 PRO 52 HB3 -0.33 0.08 0.02 -0.04 2.02 1.74 3kbpA1 PRO 52 HG2 -0.44 0.03 0.04 -0.04 2.03 1.63 3kbpA1 PRO 52 HG3 -1.28 0.07 0.03 -0.04 2.03 0.81 3kbpA1 PRO 52 HD2 -0.37 0.08 0.16 -0.04 3.68 3.51 3kbpA1 PRO 52 HD3 -1.07 0.18 0.09 -0.04 3.65 2.80 3kbpA1 GLY 53 H -0.06 -0.00 -0.18 -0.55 8.43 7.64 3kbpA1 GLY 53 HA2 0.06 -0.04 0.25 -0.51 4.01 3.76 3kbpA1 GLY 53 HA3 0.13 0.19 0.46 -0.51 4.01 4.28 3kbpA1 SER 54 H 0.11 0.04 0.14 -0.55 8.46 8.21 3kbpA1 SER 54 HA 0.12 0.19 0.76 -0.75 4.49 4.81 3kbpA1 SER 54 HB2 0.08 0.06 0.03 -0.04 3.95 4.08 3kbpA1 SER 54 HB3 0.10 -0.12 0.15 -0.04 3.93 4.02 3kbpA1 SER 55 H 0.18 0.19 0.05 -0.55 8.46 8.32 3kbpA1 SER 55 HA 0.47 0.23 0.48 -0.75 4.49 4.91 3kbpA1 SER 55 HB2 0.12 0.07 -0.15 -0.04 3.95 3.95 3kbpA1 SER 55 HB3 0.10 -0.06 -0.09 -0.04 3.93 3.83 3kbpA1 ALA 56 H 0.20 -0.06 -0.64 -0.55 8.40 7.36 3kbpA1 ALA 56 HA 0.17 0.29 0.93 -0.75 4.34 4.98 3kbpA1 ALA 56 HB3 0.11 -0.03 -0.04 -0.04 1.41 1.41 3kbpA1 VAL 57 H 0.16 0.56 0.36 -0.55 8.24 8.77 3kbpA1 VAL 57 HA 0.03 0.22 0.95 -0.75 4.13 4.57 3kbpA1 VAL 57 HB 0.12 -0.10 0.05 -0.04 2.12 2.15 3kbpA1 VAL 57 HG13 0.06 0.03 -0.18 -0.04 0.97 0.85 3kbpA1 VAL 57 HG23 0.09 0.02 -0.26 -0.04 0.95 0.75 3kbpA1 ARG 58 H 0.17 0.59 0.34 -0.55 8.46 9.01 3kbpA1 ARG 58 HA 0.26 0.34 1.08 -0.75 4.34 5.26 3kbpA1 ARG 58 HB2 0.18 -0.06 0.05 -0.04 1.90 2.02 3kbpA1 ARG 58 HB3 0.38 -0.06 0.05 -0.04 1.80 2.14 3kbpA1 ARG 58 HG2 0.20 0.14 -0.01 -0.04 1.67 1.96 3kbpA1 ARG 58 HG3 0.11 -0.06 -0.10 -0.04 1.67 1.58 3kbpA1 ARG 58 HD2 0.14 0.01 -0.12 -0.04 3.22 3.21 3kbpA1 ARG 58 HD3 -0.00 -0.01 -0.09 -0.04 3.22 3.07 3kbpA1 TYR 59 H 0.23 0.68 0.45 -0.55 8.29 9.09 3kbpA1 TYR 59 HA 0.05 0.41 1.05 -0.75 4.56 5.32 3kbpA1 TYR 59 HB2 0.08 0.05 0.05 -0.04 3.06 3.20 3kbpA1 TYR 59 HB3 0.14 -0.06 -0.26 -0.04 2.98 2.76 3kbpA1 TYR 59 HD2 0.14 0.04 -0.21 -0.04 7.15 7.08 3kbpA1 TYR 59 HE2 0.07 -0.01 -0.20 -0.04 6.85 6.67 3kbpA1 TRP 60 H -0.10 0.56 0.41 -0.55 7.97 8.30 3kbpA1 TRP 60 HA 0.07 0.13 0.68 -0.75 4.62 4.75 3kbpA1 TRP 60 HB2 0.02 0.04 -0.28 -0.04 3.23 2.97 3kbpA1 TRP 60 HB3 -0.01 -0.03 -0.43 -0.04 3.23 2.71 3kbpA1 TRP 60 HD1 0.07 0.28 -0.40 -0.04 7.22 7.13 3kbpA1 TRP 60 HE1 -0.05 -0.01 -0.15 -0.04 10.20 9.95 3kbpA1 TRP 60 HE3 0.06 -0.10 -0.41 -0.04 7.59 7.10 3kbpA1 TRP 60 HZ2 -0.25 0.00 -0.11 -0.04 7.44 7.04 3kbpA1 TRP 60 HZ3 0.05 -0.03 -0.27 -0.04 7.13 6.84 3kbpA1 TRP 60 HH2 -0.05 -0.01 -0.17 -0.04 7.19 6.93 3kbpA1 SER 61 H 0.21 0.28 0.19 -0.55 8.46 8.59 3kbpA1 SER 61 HA -0.59 0.26 0.89 -0.75 4.49 4.30 3kbpA1 SER 61 HB2 -0.40 -0.02 0.13 -0.04 3.95 3.62 3kbpA1 SER 61 HB3 -0.34 0.01 0.12 -0.04 3.93 3.67 3kbpA1 GLU 62 H -0.21 0.40 0.18 -0.55 8.60 8.42 3kbpA1 GLU 62 HA 0.27 0.08 0.18 -0.75 4.29 4.06 3kbpA1 GLU 62 HB2 -0.07 0.04 0.11 -0.04 2.09 2.13 3kbpA1 GLU 62 HB3 -0.01 -0.08 0.11 -0.04 1.99 1.98 3kbpA1 GLU 62 HG2 0.10 -0.00 -0.09 -0.04 2.34 2.31 3kbpA1 GLU 62 HG3 0.29 0.02 -0.01 -0.04 2.34 2.60 3kbpA1 LYS 63 H -0.01 0.03 -0.12 -0.55 8.42 7.76 3kbpA1 LYS 63 HA 0.04 0.07 0.39 -0.75 4.32 4.06 3kbpA1 LYS 63 HB2 0.02 0.02 -0.00 -0.04 1.87 1.87 3kbpA1 LYS 63 HB3 0.01 0.03 0.09 -0.04 1.79 1.88 3kbpA1 LYS 63 HG2 -0.04 0.03 0.10 -0.04 1.46 1.51 3kbpA1 LYS 63 HG3 -0.02 -0.14 0.04 -0.04 1.46 1.30 3kbpA1 LYS 63 HD2 0.01 0.03 0.04 -0.04 1.69 1.74 3kbpA1 LYS 63 HD3 0.00 0.06 0.05 -0.04 1.68 1.75 3kbpA1 LYS 63 HE2 0.03 0.01 0.01 -0.04 2.99 3.00 3kbpA1 LYS 63 HE3 0.03 0.03 0.03 -0.04 2.99 3.04 3kbpA1 ASN 64 H 0.03 0.07 -0.07 -0.55 8.53 8.01 3kbpA1 ASN 64 HA 0.04 0.11 0.70 -0.75 4.76 4.85 3kbpA1 ASN 64 HB2 0.04 0.03 0.10 -0.04 2.88 3.01 3kbpA1 ASN 64 HB3 0.05 -0.02 0.20 -0.04 2.79 2.99 3kbpA1 ASN 64 HD21 0.07 0.06 0.09 -0.04 7.03 7.21 3kbpA1 ASN 64 HD22 0.09 0.00 0.16 -0.04 7.74 7.95 3kbpA1 GLY 65 H 0.05 0.29 0.00 -0.55 8.43 8.22 3kbpA1 GLY 65 HA2 0.28 0.23 0.28 -0.51 4.01 4.29 3kbpA1 GLY 65 HA3 -0.01 0.01 0.30 -0.51 4.01 3.79 3kbpA1 ARG 66 H 0.07 0.26 -0.71 -0.55 8.46 7.52 3kbpA1 ARG 66 HA -0.04 0.02 0.50 -0.75 4.34 4.06 3kbpA1 ARG 66 HB2 0.02 -0.07 0.04 -0.04 1.90 1.85 3kbpA1 ARG 66 HB3 0.04 0.01 0.15 -0.04 1.80 1.96 3kbpA1 ARG 66 HG2 -0.01 0.11 -0.19 -0.04 1.67 1.54 3kbpA1 ARG 66 HG3 -0.02 -0.02 0.02 -0.04 1.67 1.61 3kbpA1 ARG 66 HD2 0.01 -0.04 0.01 -0.04 3.22 3.16 3kbpA1 ARG 66 HD3 0.02 -0.00 -0.01 -0.04 3.22 3.19 3kbpA1 LYS 67 H -0.11 0.11 0.21 -0.55 8.42 8.07 3kbpA1 LYS 67 HA 0.17 0.19 0.54 -0.75 4.32 4.47 3kbpA1 LYS 67 HB2 -0.15 -0.07 0.13 -0.04 1.87 1.73 3kbpA1 LYS 67 HB3 -0.04 -0.01 -0.02 -0.04 1.79 1.68 3kbpA1 LYS 67 HG2 -1.00 0.00 -0.15 -0.04 1.46 0.27 3kbpA1 LYS 67 HG3 -0.58 0.18 0.02 -0.04 1.46 1.04 3kbpA1 LYS 67 HD2 -0.44 -0.04 -0.00 -0.04 1.69 1.16 3kbpA1 LYS 67 HD3 -0.52 -0.03 -0.07 -0.04 1.68 1.03 3kbpA1 LYS 67 HE2 -2.58 0.02 -0.09 -0.04 2.99 0.29 3kbpA1 LYS 67 HE3 -0.89 0.01 -0.03 -0.04 2.99 2.04 3kbpA1 ARG 68 H -0.15 0.84 0.49 -0.55 8.46 9.09 3kbpA1 ARG 68 HA -0.07 0.12 0.90 -0.75 4.34 4.54 3kbpA1 ARG 68 HB2 -0.84 0.08 0.12 -0.04 1.90 1.22 3kbpA1 ARG 68 HB3 -0.17 -0.04 0.09 -0.04 1.80 1.64 3kbpA1 ARG 68 HG2 -0.04 -0.05 0.02 -0.04 1.67 1.56 3kbpA1 ARG 68 HG3 -0.07 0.05 -0.35 -0.04 1.67 1.25 3kbpA1 ARG 68 HD2 -0.05 -0.01 0.00 -0.04 3.22 3.13 3kbpA1 ARG 68 HD3 0.01 -0.06 -0.01 -0.04 3.22 3.12 3kbpA1 ILE 69 H 0.04 0.18 0.21 -0.55 8.25 8.13 3kbpA1 ILE 69 HA 0.20 0.46 1.31 -0.75 4.18 5.39 3kbpA1 ILE 69 HB 0.07 -0.04 0.08 -0.04 1.89 1.95 3kbpA1 ILE 69 HG12 0.12 0.07 -0.15 -0.04 1.49 1.49 3kbpA1 ILE 69 HG13 0.07 -0.02 -0.38 -0.04 1.21 0.84 3kbpA1 ILE 69 HG23 0.10 -0.03 -0.30 -0.04 0.93 0.66 3kbpA1 ILE 69 HD13 0.06 -0.02 -0.12 -0.04 0.88 0.76 3kbpA1 ALA 70 H 0.24 0.62 0.39 -0.55 8.40 9.11 3kbpA1 ALA 70 HA 0.14 0.16 0.95 -0.75 4.34 4.84 3kbpA1 ALA 70 HB3 0.12 0.02 -0.02 -0.04 1.41 1.48 3kbpA1 LYS 71 H 0.08 0.20 0.21 -0.55 8.42 8.36 3kbpA1 LYS 71 HA 0.12 0.13 0.96 -0.75 4.32 4.78 3kbpA1 LYS 71 HB2 0.07 -0.03 0.05 -0.04 1.87 1.92 3kbpA1 LYS 71 HB3 0.06 0.07 0.04 -0.04 1.79 1.92 3kbpA1 LYS 71 HG2 0.09 -0.07 -0.10 -0.04 1.46 1.34 3kbpA1 LYS 71 HG3 0.06 -0.01 -0.04 -0.04 1.46 1.43 3kbpA1 LYS 71 HD2 0.06 0.17 -0.05 -0.04 1.69 1.82 3kbpA1 LYS 71 HD3 0.11 -0.03 -0.21 -0.04 1.68 1.51 3kbpA1 LYS 71 HE2 0.10 -0.11 -0.11 -0.04 2.99 2.83 3kbpA1 LYS 71 HE3 0.06 0.04 -0.04 -0.04 2.99 3.01 3kbpA1 GLY 72 H 0.13 0.48 0.12 -0.55 8.43 8.62 3kbpA1 GLY 72 HA2 0.04 0.14 1.02 -0.51 4.01 4.69 3kbpA1 GLY 72 HA3 0.06 0.05 0.35 -0.51 4.01 3.96 3kbpA1 LYS 73 H -0.03 0.49 0.32 -0.55 8.42 8.65 3kbpA1 LYS 73 HA -0.02 0.11 0.91 -0.75 4.32 4.56 3kbpA1 LYS 73 HB2 -0.01 -0.01 -0.09 -0.04 1.87 1.72 3kbpA1 LYS 73 HB3 -0.02 0.03 0.02 -0.04 1.79 1.78 3kbpA1 LYS 73 HG2 -0.02 0.00 0.11 -0.04 1.46 1.52 3kbpA1 LYS 73 HG3 -0.02 -0.03 0.01 -0.04 1.46 1.38 3kbpA1 LYS 73 HD2 -0.02 -0.03 -0.08 -0.04 1.69 1.53 3kbpA1 LYS 73 HD3 -0.04 0.05 0.06 -0.04 1.68 1.70 3kbpA1 LYS 73 HE2 -0.01 -0.06 0.05 -0.04 2.99 2.93 3kbpA1 LYS 73 HE3 -0.01 0.03 0.08 -0.04 2.99 3.04 3kbpA1 MET 74 H -0.08 0.15 0.21 -0.55 8.47 8.21 3kbpA1 MET 74 HA -0.34 0.47 1.29 -0.75 4.52 5.18 3kbpA1 MET 74 HB2 -0.29 -0.06 -0.14 -0.04 2.15 1.62 3kbpA1 MET 74 HB3 -0.15 -0.09 0.07 -0.04 2.03 1.82 3kbpA1 MET 74 HG2 -0.48 0.24 0.01 -0.04 2.63 2.35 3kbpA1 MET 74 HG3 -0.57 0.03 -0.16 -0.04 2.56 1.83 3kbpA1 MET 74 HE3 0.07 -0.03 -0.29 -0.04 2.10 1.82 3kbpA1 SER 75 H -0.21 0.73 0.41 -0.55 8.46 8.85 3kbpA1 SER 75 HA -0.00 0.12 0.90 -0.75 4.49 4.75 3kbpA1 SER 75 HB2 0.18 -0.01 0.03 -0.04 3.95 4.10 3kbpA1 SER 75 HB3 0.05 0.02 -0.11 -0.04 3.93 3.85 3kbpA1 THR 76 H 0.04 0.28 0.24 -0.55 8.28 8.29 3kbpA1 THR 76 HA -0.11 0.19 0.78 -0.75 4.39 4.50 3kbpA1 THR 76 HB -0.20 0.04 -0.02 -0.04 4.32 4.10 3kbpA1 THR 76 HG23 -0.04 0.09 -0.27 -0.04 1.22 0.96 3kbpA1 TYR 77 H -0.42 0.23 0.23 -0.55 8.29 7.78 3kbpA1 TYR 77 HA -0.29 0.19 0.84 -0.75 4.56 4.55 3kbpA1 TYR 77 HB2 -0.69 0.05 0.07 -0.04 3.06 2.45 3kbpA1 TYR 77 HB3 -1.76 0.05 -0.23 -0.04 2.98 0.99 3kbpA1 TYR 77 HD2 -0.22 0.17 -0.32 -0.04 7.15 6.73 3kbpA1 TYR 77 HE2 0.01 -0.00 -0.16 -0.04 6.85 6.65 3kbpA1 ARG 78 H 0.01 0.26 0.20 -0.55 8.46 8.38 3kbpA1 ARG 78 HA -0.20 0.15 0.90 -0.75 4.34 4.43 3kbpA1 ARG 78 HB2 -0.04 -0.05 0.12 -0.04 1.90 1.89 3kbpA1 ARG 78 HB3 -0.05 0.12 -0.03 -0.04 1.80 1.80 3kbpA1 ARG 78 HG2 -0.17 0.06 0.11 -0.04 1.67 1.63 3kbpA1 ARG 78 HG3 -0.12 -0.06 -0.09 -0.04 1.67 1.36 3kbpA1 ARG 78 HD2 -0.08 -0.05 -0.02 -0.04 3.22 3.03 3kbpA1 ARG 78 HD3 -0.09 0.08 -0.03 -0.04 3.22 3.14 3kbpA1 PHE 79 H 0.28 0.15 -0.08 -0.55 8.34 8.14 3kbpA1 PHE 79 HA 0.21 0.28 1.10 -0.75 4.62 5.45 3kbpA1 PHE 79 HB2 0.38 -0.00 -0.03 -0.04 3.15 3.46 3kbpA1 PHE 79 HB3 0.23 -0.22 0.14 -0.04 3.06 3.16 3kbpA1 PHE 79 HD2 0.11 -0.00 -0.01 -0.04 7.28 7.34 3kbpA1 PHE 79 HE2 -0.20 -0.01 -0.11 -0.04 7.38 7.02 3kbpA1 PHE 79 HZ -0.48 0.00 -0.08 -0.04 7.32 6.73 3kbpA1 PHE 80 H 0.40 -0.17 0.09 -0.55 8.34 8.10 3kbpA1 PHE 80 HA -0.21 0.36 0.87 -0.75 4.62 4.89 3kbpA1 PHE 80 HB2 -0.30 0.10 0.05 -0.04 3.15 2.96 3kbpA1 PHE 80 HB3 0.09 -0.13 0.25 -0.04 3.06 3.22 3kbpA1 PHE 80 HD2 -0.05 0.08 0.13 -0.04 7.28 7.40 3kbpA1 PHE 80 HE2 -0.02 0.01 0.02 -0.04 7.38 7.35 3kbpA1 PHE 80 HZ -0.02 0.00 0.01 -0.04 7.32 7.28 3kbpA1 ASN 81 H 0.18 0.13 0.19 -0.55 8.53 8.49 3kbpA1 ASN 81 HA -0.27 0.28 0.77 -0.75 4.76 4.78 3kbpA1 ASN 81 HB2 -0.15 0.04 0.19 -0.04 2.88 2.92 3kbpA1 ASN 81 HB3 -0.52 0.03 0.06 -0.04 2.79 2.32 3kbpA1 ASN 81 HD21 0.11 -0.01 0.01 -0.04 7.03 7.10 3kbpA1 ASN 81 HD22 -0.01 0.03 0.04 -0.04 7.74 7.76 3kbpA1 TYR 82 H 0.22 -0.27 -0.25 -0.55 8.29 7.43 3kbpA1 TYR 82 HA -0.02 0.21 0.58 -0.75 4.56 4.57 3kbpA1 TYR 82 HB2 0.14 -0.01 0.05 -0.04 3.06 3.20 3kbpA1 TYR 82 HB3 0.18 -0.22 0.09 -0.04 2.98 2.99 3kbpA1 TYR 82 HD2 -0.08 -0.04 -0.17 -0.04 7.15 6.82 3kbpA1 TYR 82 HE2 -0.33 0.04 -0.18 -0.04 6.85 6.34 3kbpA1 SER 83 H -1.14 0.21 0.08 -0.55 8.46 7.06 3kbpA1 SER 83 HA -0.52 0.13 0.85 -0.75 4.49 4.20 3kbpA1 SER 83 HB2 -0.38 -0.00 0.10 -0.04 3.95 3.63 3kbpA1 SER 83 HB3 -0.33 0.09 0.02 -0.04 3.93 3.67 3kbpA1 SER 84 H -0.79 0.60 0.29 -0.55 8.46 8.01 3kbpA1 SER 84 HA -0.52 -0.07 0.28 -0.75 4.49 3.43 3kbpA1 SER 84 HB2 -0.27 0.04 0.13 -0.04 3.95 3.81 3kbpA1 SER 84 HB3 -0.96 -0.08 0.16 -0.04 3.93 3.00 3kbpA1 GLY 85 H -0.25 0.01 0.07 -0.55 8.43 7.71 3kbpA1 GLY 85 HA2 -0.71 0.19 0.77 -0.51 4.01 3.75 3kbpA1 GLY 85 HA3 -0.34 0.02 0.35 -0.51 4.01 3.53 3kbpA1 PHE 86 H -0.33 0.77 0.28 -0.55 8.34 8.50 3kbpA1 PHE 86 HA -0.20 0.16 0.71 -0.75 4.62 4.53 3kbpA1 PHE 86 HB2 -0.01 0.05 0.18 -0.04 3.15 3.32 3kbpA1 PHE 86 HB3 -0.25 0.00 0.02 -0.04 3.06 2.79 3kbpA1 PHE 86 HD2 -0.06 0.06 -0.39 -0.04 7.28 6.84 3kbpA1 PHE 86 HE2 -0.06 0.02 -0.41 -0.04 7.38 6.89 3kbpA1 PHE 86 HZ -0.05 0.01 -0.12 -0.04 7.32 7.12 3kbpA1 ILE 87 H -0.19 0.69 0.44 -0.55 8.25 8.63 3kbpA1 ILE 87 HA -0.27 0.17 0.85 -0.75 4.18 4.18 3kbpA1 ILE 87 HB -0.16 -0.04 0.13 -0.04 1.89 1.78 3kbpA1 ILE 87 HG12 -0.12 -0.03 -0.14 -0.04 1.49 1.16 3kbpA1 ILE 87 HG13 -0.13 0.10 0.02 -0.04 1.21 1.16 3kbpA1 ILE 87 HG23 -0.41 0.05 -0.13 -0.04 0.93 0.40 3kbpA1 ILE 87 HD13 0.09 -0.03 -0.20 -0.04 0.88 0.70 3kbpA1 HIS 88 H -0.67 0.79 0.48 -0.55 8.41 8.47 3kbpA1 HIS 88 HA -0.55 0.31 1.27 -0.75 4.63 4.90 3kbpA1 HIS 88 HB2 -3.02 -0.07 -0.01 -0.04 3.26 0.12 3kbpA1 HIS 88 HB3 -1.28 -0.06 -0.08 -0.04 3.20 1.74 3kbpA1 HIS 88 HD2 -0.77 0.15 -0.11 -0.04 6.97 6.20 3kbpA1 HIS 88 HE1 0.02 0.28 -0.23 -0.04 7.75 7.77 3kbpA1 HIS 89 H -0.27 0.45 0.31 -0.55 8.41 8.35 3kbpA1 HIS 89 HA -0.28 0.37 1.07 -0.75 4.63 5.03 3kbpA1 HIS 89 HB2 -0.23 -0.07 0.14 -0.04 3.26 3.06 3kbpA1 HIS 89 HB3 -0.20 -0.03 -0.04 -0.04 3.20 2.88 3kbpA1 HIS 89 HD2 -0.50 -0.08 -0.17 -0.04 6.97 6.18 3kbpA1 HIS 89 HE1 -0.45 0.24 -0.09 -0.04 7.75 7.41 3kbpA1 THR 90 H 0.07 0.78 0.34 -0.55 8.28 8.92 3kbpA1 THR 90 HA 0.04 0.11 0.97 -0.75 4.39 4.76 3kbpA1 THR 90 HB 0.21 -0.02 -0.08 -0.04 4.32 4.38 3kbpA1 THR 90 HG23 0.08 0.04 -0.54 -0.04 1.22 0.77 3kbpA1 THR 91 H -0.01 0.23 0.09 -0.55 8.28 8.04 3kbpA1 THR 91 HA -0.10 0.34 1.17 -0.75 4.39 5.05 3kbpA1 THR 91 HB -0.06 -0.04 0.12 -0.04 4.32 4.30 3kbpA1 THR 91 HG23 -0.10 0.02 -0.15 -0.04 1.22 0.95 3kbpA1 ILE 92 H -0.20 0.42 0.29 -0.55 8.25 8.20 3kbpA1 ILE 92 HA -0.21 0.09 0.72 -0.75 4.18 4.03 3kbpA1 ILE 92 HB -0.37 -0.09 0.07 -0.04 1.89 1.45 3kbpA1 ILE 92 HG12 -0.37 0.01 -0.13 -0.04 1.49 0.96 3kbpA1 ILE 92 HG13 -0.24 -0.00 -0.08 -0.04 1.21 0.84 3kbpA1 ILE 92 HG23 -0.95 0.02 -0.16 -0.04 0.93 -0.19 3kbpA1 ILE 92 HD13 -0.35 0.01 -0.15 -0.04 0.88 0.34 3kbpA1 ARG 93 H -0.10 0.22 0.17 -0.55 8.46 8.20 3kbpA1 ARG 93 HA -0.13 0.17 1.09 -0.75 4.34 4.72 3kbpA1 ARG 93 HB2 -0.05 -0.07 0.12 -0.04 1.90 1.85 3kbpA1 ARG 93 HB3 -0.08 0.04 -0.17 -0.04 1.80 1.54 3kbpA1 ARG 93 HG2 -0.04 0.03 -0.02 -0.04 1.67 1.61 3kbpA1 ARG 93 HG3 -0.01 0.02 -0.10 -0.04 1.67 1.54 3kbpA1 ARG 93 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.15 3kbpA1 ARG 93 HD3 -0.02 -0.02 -0.03 -0.04 3.22 3.10 3kbpA1 LYS 94 H -0.07 0.19 0.26 -0.55 8.42 8.24 3kbpA1 LYS 94 HA -0.03 0.01 0.41 -0.75 4.32 3.95 3kbpA1 LYS 94 HB2 0.04 0.19 0.11 -0.04 1.87 2.18 3kbpA1 LYS 94 HB3 0.03 -0.02 0.21 -0.04 1.79 1.97 3kbpA1 LYS 94 HG2 -0.01 -0.06 -0.03 -0.04 1.46 1.32 3kbpA1 LYS 94 HG3 0.02 0.01 -0.12 -0.04 1.46 1.32 3kbpA1 LYS 94 HD2 0.02 0.02 0.06 -0.04 1.69 1.75 3kbpA1 LYS 94 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 3kbpA1 LYS 94 HE2 0.04 0.02 0.02 -0.04 2.99 3.03 3kbpA1 LYS 94 HE3 0.03 -0.01 0.02 -0.04 2.99 2.98 3kbpA1 LEU 95 H -0.12 0.29 -0.14 -0.55 8.37 7.85 3kbpA1 LEU 95 HA 0.01 0.10 0.49 -0.75 4.35 4.20 3kbpA1 LEU 95 HB2 -0.14 -0.07 -0.16 -0.04 1.64 1.23 3kbpA1 LEU 95 HB3 -0.18 0.06 -0.02 -0.04 1.64 1.46 3kbpA1 LEU 95 HG -0.23 -0.04 -0.44 -0.04 1.64 0.88 3kbpA1 LEU 95 HD13 -0.21 -0.01 -0.29 -0.04 0.93 0.38 3kbpA1 LEU 95 HD23 -0.73 0.01 -0.18 -0.04 0.89 -0.05 3kbpA1 LYS 96 H 0.35 0.09 0.09 -0.55 8.42 8.40 3kbpA1 LYS 96 HA 0.09 0.09 0.62 -0.75 4.32 4.37 3kbpA1 LYS 96 HB2 0.24 -0.06 0.08 -0.04 1.87 2.09 3kbpA1 LYS 96 HB3 0.16 0.14 -0.03 -0.04 1.79 2.02 3kbpA1 LYS 96 HG2 0.12 -0.01 0.03 -0.04 1.46 1.57 3kbpA1 LYS 96 HG3 0.13 0.04 -0.07 -0.04 1.46 1.53 3kbpA1 LYS 96 HD2 0.10 -0.01 0.02 -0.04 1.69 1.76 3kbpA1 LYS 96 HD3 0.17 0.01 0.03 -0.04 1.68 1.84 3kbpA1 LYS 96 HE2 0.07 -0.07 0.04 -0.04 2.99 2.99 3kbpA1 LYS 96 HE3 0.08 0.02 0.01 -0.04 2.99 3.06 3kbpA1 TYR 97 H 0.28 0.05 0.09 -0.55 8.29 8.16 3kbpA1 TYR 97 HA 0.11 0.13 0.36 -0.75 4.56 4.40 3kbpA1 TYR 97 HB2 0.07 -0.08 0.07 -0.04 3.06 3.07 3kbpA1 TYR 97 HB3 0.07 0.05 0.02 -0.04 2.98 3.09 3kbpA1 TYR 97 HD2 0.06 0.18 -0.16 -0.04 7.15 7.18 3kbpA1 TYR 97 HE2 0.03 0.13 0.01 -0.04 6.85 6.99 3kbpA1 ASN 98 H 0.27 0.49 -0.30 -0.55 8.53 8.45 3kbpA1 ASN 98 HA 0.16 0.31 0.19 -0.75 4.76 4.67 3kbpA1 ASN 98 HB2 0.14 -0.10 -0.21 -0.04 2.88 2.67 3kbpA1 ASN 98 HB3 0.12 0.05 0.04 -0.04 2.79 2.95 3kbpA1 ASN 98 HD21 0.05 -0.03 -0.03 -0.04 7.03 6.98 3kbpA1 ASN 98 HD22 0.06 -0.02 0.08 -0.04 7.74 7.82 3kbpA1 THR 99 H 0.18 0.20 0.05 -0.55 8.28 8.16 3kbpA1 THR 99 HA -0.01 0.09 0.79 -0.75 4.39 4.51 3kbpA1 THR 99 HB 0.20 0.00 -0.08 -0.04 4.32 4.40 3kbpA1 THR 99 HG23 -0.38 0.04 0.01 -0.04 1.22 0.85 3kbpA1 LYS 100 H -0.13 0.07 0.19 -0.55 8.42 8.00 3kbpA1 LYS 100 HA -0.13 0.22 0.77 -0.75 4.32 4.43 3kbpA1 LYS 100 HB2 -0.13 0.01 0.12 -0.04 1.87 1.84 3kbpA1 LYS 100 HB3 -0.23 -0.14 0.16 -0.04 1.79 1.54 3kbpA1 LYS 100 HG2 -0.65 0.07 -0.09 -0.04 1.46 0.74 3kbpA1 LYS 100 HG3 -0.25 0.07 -0.01 -0.04 1.46 1.23 3kbpA1 LYS 100 HD2 -0.11 -0.03 -0.01 -0.04 1.69 1.50 3kbpA1 LYS 100 HD3 -0.24 -0.05 -0.05 -0.04 1.68 1.30 3kbpA1 LYS 100 HE2 -0.29 0.02 -0.06 -0.04 2.99 2.62 3kbpA1 LYS 100 HE3 -0.13 0.05 -0.06 -0.04 2.99 2.82 3kbpA1 TYR 101 H -0.40 0.79 0.51 -0.55 8.29 8.64 3kbpA1 TYR 101 HA -0.39 0.17 1.01 -0.75 4.56 4.60 3kbpA1 TYR 101 HB2 -1.39 0.09 0.09 -0.04 3.06 1.81 3kbpA1 TYR 101 HB3 -0.78 0.00 -0.08 -0.04 2.98 2.08 3kbpA1 TYR 101 HD2 0.03 0.10 -0.20 -0.04 7.15 7.03 3kbpA1 TYR 101 HE2 0.16 0.08 -0.07 -0.04 6.85 6.97 3kbpA1 TYR 102 H -0.52 0.70 0.40 -0.55 8.29 8.32 3kbpA1 TYR 102 HA -0.48 0.39 1.24 -0.75 4.56 4.95 3kbpA1 TYR 102 HB2 -2.14 0.01 0.10 -0.04 3.06 0.99 3kbpA1 TYR 102 HB3 -1.54 -0.00 0.00 -0.04 2.98 1.40 3kbpA1 TYR 102 HD2 -0.26 0.12 -0.13 -0.04 7.15 6.84 3kbpA1 TYR 102 HE2 -0.03 -0.02 -0.11 -0.04 6.85 6.65 3kbpA1 TYR 103 H -0.30 0.76 0.35 -0.55 8.29 8.55 3kbpA1 TYR 103 HA -0.06 0.43 1.11 -0.75 4.56 5.29 3kbpA1 TYR 103 HB2 0.08 0.00 -0.01 -0.04 3.06 3.09 3kbpA1 TYR 103 HB3 0.04 -0.07 -0.20 -0.04 2.98 2.71 3kbpA1 TYR 103 HD2 0.04 -0.01 -0.36 -0.04 7.15 6.78 3kbpA1 TYR 103 HE2 0.00 0.07 -0.20 -0.04 6.85 6.68 3kbpA1 GLU 104 H 0.24 0.71 0.43 -0.55 8.60 9.43 3kbpA1 GLU 104 HA 0.01 0.45 1.01 -0.75 4.29 5.00 3kbpA1 GLU 104 HB2 0.22 -0.09 0.06 -0.04 2.09 2.24 3kbpA1 GLU 104 HB3 0.08 -0.02 -0.11 -0.04 1.99 1.89 3kbpA1 GLU 104 HG2 0.10 0.03 -0.15 -0.04 2.34 2.28 3kbpA1 GLU 104 HG3 0.41 -0.02 -0.25 -0.04 2.34 2.44 3kbpA1 VAL 105 H -0.05 0.57 0.34 -0.55 8.24 8.55 3kbpA1 VAL 105 HA -0.35 0.10 0.91 -0.75 4.13 4.03 3kbpA1 VAL 105 HB -0.13 0.05 -0.16 -0.04 2.12 1.84 3kbpA1 VAL 105 HG13 -0.80 0.00 -0.12 -0.04 0.97 0.02 3kbpA1 VAL 105 HG23 -1.29 0.01 -0.11 -0.04 0.95 -0.47 3kbpA1 GLY 106 H -0.25 0.19 0.22 -0.55 8.43 8.04 3kbpA1 GLY 106 HA2 -0.04 -0.03 0.36 -0.51 4.01 3.79 3kbpA1 GLY 106 HA3 -0.10 0.39 0.86 -0.51 4.01 4.65 3kbpA1 LEU 107 H -0.01 0.10 0.08 -0.55 8.37 8.00 3kbpA1 LEU 107 HA 0.01 0.13 0.09 -0.75 4.35 3.83 3kbpA1 LEU 107 HB2 0.05 -0.07 -0.05 -0.04 1.64 1.53 3kbpA1 LEU 107 HB3 0.03 0.05 -0.06 -0.04 1.64 1.62 3kbpA1 LEU 107 HG 0.03 0.05 -0.03 -0.04 1.64 1.65 3kbpA1 LEU 107 HD13 0.07 -0.01 -0.20 -0.04 0.93 0.75 3kbpA1 LEU 107 HD23 0.04 0.00 -0.23 -0.04 0.89 0.67 3kbpA1 ARG 108 H 0.05 -0.06 -0.17 -0.55 8.46 7.72 3kbpA1 ARG 108 HA 0.04 0.12 0.54 -0.75 4.34 4.29 3kbpA1 ARG 108 HB2 0.06 -0.16 0.09 -0.04 1.90 1.86 3kbpA1 ARG 108 HB3 0.07 0.05 -0.10 -0.04 1.80 1.78 3kbpA1 ARG 108 HG2 0.04 0.07 0.01 -0.04 1.67 1.75 3kbpA1 ARG 108 HG3 0.05 -0.06 -0.03 -0.04 1.67 1.60 3kbpA1 ARG 108 HD2 0.04 0.02 -0.07 -0.04 3.22 3.16 3kbpA1 ARG 108 HD3 0.05 -0.09 -0.09 -0.04 3.22 3.05 3kbpA1 ASN 109 H 0.05 0.05 -0.21 -0.55 8.53 7.88 3kbpA1 ASN 109 HA 0.08 0.24 1.16 -0.75 4.76 5.48 3kbpA1 ASN 109 HB2 0.12 0.05 0.13 -0.04 2.88 3.14 3kbpA1 ASN 109 HB3 0.21 0.04 0.06 -0.04 2.79 3.05 3kbpA1 ASN 109 HD21 0.10 -0.06 -0.05 -0.04 7.03 6.97 3kbpA1 ASN 109 HD22 0.12 0.00 0.03 -0.04 7.74 7.85 3kbpA1 THR 110 H 0.04 0.32 0.13 -0.55 8.28 8.23 3kbpA1 THR 110 HA 0.02 0.16 1.15 -0.75 4.39 4.96 3kbpA1 THR 110 HB 0.02 0.05 0.07 -0.04 4.32 4.42 3kbpA1 THR 110 HG23 0.08 -0.02 -0.09 -0.04 1.22 1.15 3kbpA1 THR 111 H -0.00 0.10 0.08 -0.55 8.28 7.91 3kbpA1 THR 111 HA -0.04 0.22 0.63 -0.75 4.39 4.44 3kbpA1 THR 111 HB -0.01 -0.05 0.02 -0.04 4.32 4.24 3kbpA1 THR 111 HG23 -0.00 -0.04 -0.33 -0.04 1.22 0.80 3kbpA1 ARG 112 H -0.08 0.51 0.37 -0.55 8.46 8.71 3kbpA1 ARG 112 HA -0.17 0.12 0.97 -0.75 4.34 4.51 3kbpA1 ARG 112 HB2 -0.01 -0.00 0.16 -0.04 1.90 2.01 3kbpA1 ARG 112 HB3 -0.35 0.04 0.05 -0.04 1.80 1.50 3kbpA1 ARG 112 HG2 -0.08 -0.00 -0.05 -0.04 1.67 1.50 3kbpA1 ARG 112 HG3 -0.04 0.03 -0.32 -0.04 1.67 1.30 3kbpA1 ARG 112 HD2 0.02 -0.04 -0.06 -0.04 3.22 3.10 3kbpA1 ARG 112 HD3 0.07 0.20 0.04 -0.04 3.22 3.48 3kbpA1 ARG 113 H -0.35 0.17 0.21 -0.55 8.46 7.93 3kbpA1 ARG 113 HA -0.22 0.27 1.11 -0.75 4.34 4.75 3kbpA1 ARG 113 HB2 -0.07 -0.06 -0.02 -0.04 1.90 1.71 3kbpA1 ARG 113 HB3 -0.17 -0.02 0.09 -0.04 1.80 1.66 3kbpA1 ARG 113 HG2 -0.06 0.05 -0.15 -0.04 1.67 1.47 3kbpA1 ARG 113 HG3 -0.06 0.03 -0.01 -0.04 1.67 1.59 3kbpA1 ARG 113 HD2 -0.06 -0.03 -0.06 -0.04 3.22 3.04 3kbpA1 ARG 113 HD3 -0.13 -0.01 -0.08 -0.04 3.22 2.96 3kbpA1 PHE 114 H -0.34 0.72 0.48 -0.55 8.34 8.64 3kbpA1 PHE 114 HA -0.11 0.12 0.75 -0.75 4.62 4.62 3kbpA1 PHE 114 HB2 -1.90 -0.04 -0.05 -0.04 3.15 1.12 3kbpA1 PHE 114 HB3 -0.61 0.11 0.11 -0.04 3.06 2.63 3kbpA1 PHE 114 HD2 -0.74 0.02 -0.14 -0.04 7.28 6.37 3kbpA1 PHE 114 HE2 -0.15 -0.02 -0.11 -0.04 7.38 7.06 3kbpA1 PHE 114 HZ -0.07 -0.01 -0.07 -0.04 7.32 7.14 3kbpA1 SER 115 H 0.20 0.34 0.25 -0.55 8.46 8.71 3kbpA1 SER 115 HA -0.27 0.26 1.03 -0.75 4.49 4.75 3kbpA1 SER 115 HB2 -0.47 -0.01 0.12 -0.04 3.95 3.55 3kbpA1 SER 115 HB3 -0.45 -0.05 -0.07 -0.04 3.93 3.32 3kbpA1 PHE 116 H -0.51 0.42 0.43 -0.55 8.34 8.13 3kbpA1 PHE 116 HA 0.13 0.38 0.81 -0.75 4.62 5.18 3kbpA1 PHE 116 HB2 0.11 0.03 0.02 -0.04 3.15 3.26 3kbpA1 PHE 116 HB3 0.17 0.12 -0.17 -0.04 3.06 3.14 3kbpA1 PHE 116 HD2 0.16 0.07 -0.45 -0.04 7.28 7.02 3kbpA1 PHE 116 HE2 -0.22 -0.02 -0.20 -0.04 7.38 6.90 3kbpA1 PHE 116 HZ -0.42 -0.04 -0.18 -0.04 7.32 6.63 3kbpA1 ILE 117 H 0.30 0.32 0.20 -0.55 8.25 8.52 3kbpA1 ILE 117 HA 0.19 0.34 1.28 -0.75 4.18 5.23 3kbpA1 ILE 117 HB 0.13 0.03 0.12 -0.04 1.89 2.13 3kbpA1 ILE 117 HG12 -0.01 -0.09 -0.12 -0.04 1.49 1.22 3kbpA1 ILE 117 HG13 0.05 -0.03 -0.23 -0.04 1.21 0.96 3kbpA1 ILE 117 HG23 0.11 0.09 -0.31 -0.04 0.93 0.77 3kbpA1 ILE 117 HD13 0.01 0.00 -0.05 -0.04 0.88 0.81 3kbpA1 THR 118 H 0.36 0.43 0.26 -0.55 8.28 8.78 3kbpA1 THR 118 HA 0.18 0.09 0.40 -0.75 4.39 4.30 3kbpA1 THR 118 HB 0.11 0.05 0.10 -0.04 4.32 4.55 3kbpA1 THR 118 HG23 0.22 -0.00 -0.02 -0.04 1.22 1.37 3kbpA1 PRO 119 HA 0.26 0.18 0.73 -0.51 4.44 5.10 3kbpA1 PRO 119 HB2 0.02 0.03 0.19 -0.04 2.28 2.49 3kbpA1 PRO 119 HB3 0.13 0.04 0.17 -0.04 2.02 2.32 3kbpA1 PRO 119 HG2 0.22 0.09 -0.02 -0.04 2.03 2.28 3kbpA1 PRO 119 HG3 0.05 -0.04 0.13 -0.04 2.03 2.14 3kbpA1 PRO 119 HD2 0.08 0.21 0.31 -0.04 3.68 4.24 3kbpA1 PRO 119 HD3 0.10 0.13 0.27 -0.04 3.65 4.10 3kbpA1 PRO 120 HA 0.12 0.01 0.53 -0.51 4.44 4.59 3kbpA1 PRO 120 HB2 0.04 0.13 0.03 -0.04 2.28 2.44 3kbpA1 PRO 120 HB3 0.09 0.01 0.12 -0.04 2.02 2.21 3kbpA1 PRO 120 HG2 0.10 -0.05 0.06 -0.04 2.03 2.10 3kbpA1 PRO 120 HG3 0.20 0.17 0.09 -0.04 2.03 2.45 3kbpA1 PRO 120 HD2 0.33 0.07 0.28 -0.04 3.68 4.32 3kbpA1 PRO 120 HD3 0.23 0.16 0.18 -0.04 3.65 4.17 3kbpA1 GLN 121 H -0.23 0.05 0.13 -0.55 8.47 7.89 3kbpA1 GLN 121 HA -1.19 0.05 0.48 -0.75 4.36 2.94 3kbpA1 GLN 121 HB2 -0.88 -0.05 0.13 -0.04 2.15 1.31 3kbpA1 GLN 121 HB3 -0.30 -0.03 0.10 -0.04 2.02 1.75 3kbpA1 GLN 121 HG2 -0.21 0.25 -0.17 -0.04 2.40 2.23 3kbpA1 GLN 121 HG3 -0.47 -0.07 0.09 -0.04 2.39 1.90 3kbpA1 GLN 121 HE21 -0.03 -0.05 0.02 -0.04 6.97 6.87 3kbpA1 GLN 121 HE22 -0.06 0.04 0.02 -0.04 7.69 7.65 3kbpA1 THR 122 H -0.11 0.05 0.18 -0.55 8.28 7.85 3kbpA1 THR 122 HA 0.02 0.41 0.41 -0.75 4.39 4.47 3kbpA1 THR 122 HB 0.01 -0.11 0.07 -0.04 4.32 4.24 3kbpA1 THR 122 HG23 0.06 0.06 -0.13 -0.04 1.22 1.16 3kbpA1 GLY 123 H 0.05 0.39 0.11 -0.55 8.43 8.43 3kbpA1 GLY 123 HA2 0.00 0.08 0.76 -0.51 4.01 4.34 3kbpA1 GLY 123 HA3 0.00 -0.05 0.23 -0.51 4.01 3.68 3kbpA1 LEU 124 H -0.02 0.09 0.20 -0.55 8.37 8.09 3kbpA1 LEU 124 HA -0.06 0.21 0.30 -0.75 4.35 4.05 3kbpA1 LEU 124 HB2 -0.08 0.05 0.22 -0.04 1.64 1.79 3kbpA1 LEU 124 HB3 -0.17 -0.12 0.12 -0.04 1.64 1.43 3kbpA1 LEU 124 HG -0.67 -0.11 -0.01 -0.04 1.64 0.81 3kbpA1 LEU 124 HD13 -0.15 0.05 -0.07 -0.04 0.93 0.72 3kbpA1 LEU 124 HD23 -0.23 0.03 0.09 -0.04 0.89 0.75 3kbpA1 ASP 125 H -0.04 0.05 -0.08 -0.55 8.40 7.79 3kbpA1 ASP 125 HA 0.02 0.20 0.84 -0.75 4.63 4.94 3kbpA1 ASP 125 HB2 -0.03 0.01 0.09 -0.04 2.71 2.74 3kbpA1 ASP 125 HB3 0.00 0.04 0.25 -0.04 2.70 2.95 3kbpA1 VAL 126 H 0.07 0.26 -0.49 -0.55 8.24 7.53 3kbpA1 VAL 126 HA 0.07 0.11 0.63 -0.75 4.13 4.19 3kbpA1 VAL 126 HB 0.10 -0.03 -0.02 -0.04 2.12 2.13 3kbpA1 VAL 126 HG13 0.09 0.04 -0.10 -0.04 0.97 0.96 3kbpA1 VAL 126 HG23 0.02 0.02 -0.12 -0.04 0.95 0.82 3kbpA1 PRO 127 HA 0.15 0.07 0.41 -0.51 4.44 4.56 3kbpA1 PRO 127 HB2 0.06 -0.01 0.11 -0.04 2.28 2.39 3kbpA1 PRO 127 HB3 0.09 0.16 0.24 -0.04 2.02 2.47 3kbpA1 PRO 127 HG2 0.06 -0.04 0.04 -0.04 2.03 2.05 3kbpA1 PRO 127 HG3 0.05 -0.03 0.12 -0.04 2.03 2.13 3kbpA1 PRO 127 HD2 0.08 -0.03 0.29 -0.04 3.68 3.97 3kbpA1 PRO 127 HD3 0.07 0.33 0.35 -0.04 3.65 4.37 3kbpA1 TYR 128 H 0.09 0.49 0.37 -0.55 8.29 8.70 3kbpA1 TYR 128 HA -0.09 0.09 0.62 -0.75 4.56 4.43 3kbpA1 TYR 128 HB2 0.00 0.09 -0.50 -0.04 3.06 2.61 3kbpA1 TYR 128 HB3 -0.14 -0.07 -0.15 -0.04 2.98 2.58 3kbpA1 TYR 128 HD2 -0.88 0.04 -0.09 -0.04 7.15 6.18 3kbpA1 TYR 128 HE2 -0.22 -0.01 -0.06 -0.04 6.85 6.52 3kbpA1 THR 129 H -0.76 0.25 0.16 -0.55 8.28 7.39 3kbpA1 THR 129 HA -0.05 0.22 1.27 -0.75 4.39 5.08 3kbpA1 THR 129 HB -0.08 -0.05 -0.04 -0.04 4.32 4.10 3kbpA1 THR 129 HG23 -0.18 0.02 -0.09 -0.04 1.22 0.92 3kbpA1 PHE 130 H 0.29 0.51 0.25 -0.55 8.34 8.85 3kbpA1 PHE 130 HA 0.07 0.24 1.04 -0.75 4.62 5.21 3kbpA1 PHE 130 HB2 0.05 -0.05 0.10 -0.04 3.15 3.21 3kbpA1 PHE 130 HB3 -0.05 0.05 0.02 -0.04 3.06 3.03 3kbpA1 PHE 130 HD2 0.15 0.08 -0.07 -0.04 7.28 7.39 3kbpA1 PHE 130 HE2 0.11 0.01 -0.14 -0.04 7.38 7.32 3kbpA1 PHE 130 HZ -0.07 0.06 -0.17 -0.04 7.32 7.11 3kbpA1 GLY 131 H 0.05 0.69 0.50 -0.55 8.43 9.12 3kbpA1 GLY 131 HA2 0.08 0.26 1.12 -0.51 4.01 4.96 3kbpA1 GLY 131 HA3 -0.18 0.05 0.39 -0.51 4.01 3.76 3kbpA1 LEU 132 H -0.04 0.72 0.23 -0.55 8.37 8.73 3kbpA1 LEU 132 HA -0.28 0.29 1.13 -0.75 4.35 4.74 3kbpA1 LEU 132 HB2 -0.01 -0.08 0.07 -0.04 1.64 1.57 3kbpA1 LEU 132 HB3 -0.16 -0.02 0.01 -0.04 1.64 1.43 3kbpA1 LEU 132 HG -0.41 0.15 -0.09 -0.04 1.64 1.25 3kbpA1 LEU 132 HD13 -0.17 -0.01 -0.45 -0.04 0.93 0.26 3kbpA1 LEU 132 HD23 -1.54 -0.01 -0.10 -0.04 0.89 -0.79 3kbpA1 ILE 133 H -0.33 0.63 0.29 -0.55 8.25 8.29 3kbpA1 ILE 133 HA -0.10 0.18 0.73 -0.75 4.18 4.23 3kbpA1 ILE 133 HB -0.43 -0.04 -0.01 -0.04 1.89 1.37 3kbpA1 ILE 133 HG12 -0.30 0.11 -0.06 -0.04 1.49 1.20 3kbpA1 ILE 133 HG13 -0.65 -0.07 -0.43 -0.04 1.21 0.02 3kbpA1 ILE 133 HG23 -0.02 0.00 -0.04 -0.04 0.93 0.83 3kbpA1 ILE 133 HD13 -0.70 0.02 -0.09 -0.04 0.88 0.06 3kbpA1 GLY 134 H -0.08 0.40 0.20 -0.55 8.43 8.41 3kbpA1 GLY 134 HA2 -0.70 0.03 0.82 -0.51 4.01 3.66 3kbpA1 GLY 134 HA3 -0.13 0.05 0.19 -0.51 4.01 3.62 3kbpA1 ASP 135 H 0.05 0.58 0.22 -0.55 8.40 8.70 3kbpA1 ASP 135 HA 0.40 0.08 0.46 -0.75 4.63 4.82 3kbpA1 ASP 135 HB2 0.18 0.15 -0.88 -0.04 2.71 2.12 3kbpA1 ASP 135 HB3 0.15 -0.01 0.20 -0.04 2.70 3.00 3kbpA1 LEU 136 H 0.55 0.14 -0.08 -0.55 8.37 8.43 3kbpA1 LEU 136 HA 0.30 0.02 0.13 -0.75 4.35 4.04 3kbpA1 LEU 136 HB2 0.82 -0.07 -0.01 -0.04 1.64 2.33 3kbpA1 LEU 136 HB3 1.07 0.06 0.15 -0.04 1.64 2.88 3kbpA1 LEU 136 HG 0.73 0.24 -0.17 -0.04 1.64 2.40 3kbpA1 LEU 136 HD13 0.32 -0.00 -0.01 -0.04 0.93 1.20 3kbpA1 LEU 136 HD23 0.61 -0.00 -0.04 -0.04 0.89 1.42 3kbpA1 GLY 137 H 0.48 0.25 -0.10 -0.55 8.43 8.51 3kbpA1 GLY 137 HA2 0.28 -0.13 0.08 -0.51 4.01 3.73 3kbpA1 GLY 137 HA3 0.01 -0.03 0.26 -0.51 4.01 3.74 3kbpA1 GLN 138 H 0.11 0.07 -0.03 -0.55 8.47 8.08 3kbpA1 GLN 138 HA 0.15 0.26 0.70 -0.75 4.36 4.71 3kbpA1 GLN 138 HB2 0.25 0.02 0.14 -0.04 2.15 2.53 3kbpA1 GLN 138 HB3 0.62 0.09 -0.09 -0.04 2.02 2.60 3kbpA1 GLN 138 HG2 0.21 -0.03 -0.06 -0.04 2.40 2.48 3kbpA1 GLN 138 HG3 0.17 -0.02 0.01 -0.04 2.39 2.51 3kbpA1 GLN 138 HE21 -0.11 0.16 0.15 -0.04 6.97 7.13 3kbpA1 GLN 138 HE22 0.01 0.05 0.02 -0.04 7.69 7.72 3kbpA1 SER 139 H -0.03 0.28 0.06 -0.55 8.46 8.21 3kbpA1 SER 139 HA -0.17 0.13 0.87 -0.75 4.49 4.56 3kbpA1 SER 139 HB2 -0.04 0.18 -0.12 -0.04 3.95 3.93 3kbpA1 SER 139 HB3 -0.07 -0.01 -0.09 -0.04 3.93 3.71 3kbpA1 PHE 140 H -0.03 0.54 0.24 -0.55 8.34 8.54 3kbpA1 PHE 140 HA -0.13 0.08 0.42 -0.75 4.62 4.23 3kbpA1 PHE 140 HB2 -0.07 -0.00 0.15 -0.04 3.15 3.18 3kbpA1 PHE 140 HB3 -0.07 0.02 0.04 -0.04 3.06 3.00 3kbpA1 PHE 140 HD2 -0.06 0.04 0.07 -0.04 7.28 7.28 3kbpA1 PHE 140 HE2 -0.04 0.00 -0.05 -0.04 7.38 7.25 3kbpA1 PHE 140 HZ -0.02 -0.01 0.01 -0.04 7.32 7.25 3kbpA1 ASP 141 H -0.04 0.10 -0.21 -0.55 8.40 7.71 3kbpA1 ASP 141 HA -0.14 0.07 0.32 -0.75 4.63 4.13 3kbpA1 ASP 141 HB2 -0.44 -0.04 0.08 -0.04 2.71 2.27 3kbpA1 ASP 141 HB3 -0.87 0.07 -0.01 -0.04 2.70 1.85 3kbpA1 SER 142 H -0.11 0.02 -0.35 -0.55 8.46 7.47 3kbpA1 SER 142 HA 0.07 0.30 0.34 -0.75 4.49 4.44 3kbpA1 SER 142 HB2 0.11 0.06 -0.08 -0.04 3.95 4.00 3kbpA1 SER 142 HB3 0.35 0.10 -0.13 -0.04 3.93 4.21 3kbpA1 ASN 143 H -0.03 0.29 -0.44 -0.55 8.53 7.80 3kbpA1 ASN 143 HA 0.30 0.01 0.21 -0.75 4.76 4.53 3kbpA1 ASN 143 HB2 -0.14 -0.06 0.11 -0.04 2.88 2.75 3kbpA1 ASN 143 HB3 0.04 0.13 0.18 -0.04 2.79 3.09 3kbpA1 ASN 143 HD21 0.03 -0.01 -0.03 -0.04 7.03 6.98 3kbpA1 ASN 143 HD22 0.05 -0.03 -0.01 -0.04 7.74 7.71 3kbpA1 THR 144 H 0.01 0.42 -0.11 -0.55 8.28 8.05 3kbpA1 THR 144 HA 0.03 -0.02 0.24 -0.75 4.39 3.89 3kbpA1 THR 144 HB -0.10 0.08 0.17 -0.04 4.32 4.43 3kbpA1 THR 144 HG23 -0.19 -0.01 -0.05 -0.04 1.22 0.92 3kbpA1 THR 145 H -0.01 0.58 -0.06 -0.55 8.28 8.25 3kbpA1 THR 145 HA -0.01 -0.04 0.31 -0.75 4.39 3.90 3kbpA1 THR 145 HB 0.10 0.05 0.18 -0.04 4.32 4.61 3kbpA1 THR 145 HG23 0.12 -0.06 -0.14 -0.04 1.22 1.10 3kbpA1 LEU 146 H 0.15 0.70 -0.01 -0.55 8.37 8.66 3kbpA1 LEU 146 HA 0.12 -0.06 0.29 -0.75 4.35 3.95 3kbpA1 LEU 146 HB2 0.18 -0.01 0.09 -0.04 1.64 1.86 3kbpA1 LEU 146 HB3 0.20 0.15 0.13 -0.04 1.64 2.09 3kbpA1 LEU 146 HG 0.11 0.03 -0.10 -0.04 1.64 1.64 3kbpA1 LEU 146 HD13 0.32 -0.03 0.03 -0.04 0.93 1.22 3kbpA1 LEU 146 HD23 -0.35 -0.01 -0.06 -0.04 0.89 0.44 3kbpA1 SER 147 H 0.11 0.49 -0.32 -0.55 8.46 8.19 3kbpA1 SER 147 HA 0.08 0.03 0.33 -0.75 4.49 4.19 3kbpA1 SER 147 HB2 0.12 -0.04 -0.05 -0.04 3.95 3.94 3kbpA1 SER 147 HB3 0.08 -0.05 0.04 -0.04 3.93 3.95 3kbpA1 HIS 148 H 0.19 0.63 0.08 -0.55 8.41 8.77 3kbpA1 HIS 148 HA 0.02 -0.04 0.37 -0.75 4.63 4.23 3kbpA1 HIS 148 HB2 0.11 0.08 0.20 -0.04 3.26 3.61 3kbpA1 HIS 148 HB3 0.25 -0.05 -0.08 -0.04 3.20 3.28 3kbpA1 HIS 148 HD2 0.02 -0.04 -0.04 -0.04 6.97 6.87 3kbpA1 HIS 148 HE1 -0.04 0.26 -0.09 -0.04 7.75 7.85 3kbpA1 TYR 149 H -0.03 0.70 -0.17 -0.55 8.29 8.24 3kbpA1 TYR 149 HA -0.52 -0.01 0.43 -0.75 4.56 3.70 3kbpA1 TYR 149 HB2 -0.90 -0.10 0.04 -0.04 3.06 2.06 3kbpA1 TYR 149 HB3 -0.26 0.16 0.08 -0.04 2.98 2.92 3kbpA1 TYR 149 HD2 -0.11 0.04 -0.04 -0.04 7.15 7.00 3kbpA1 TYR 149 HE2 -0.04 -0.01 -0.08 -0.04 6.85 6.68 3kbpA1 GLU 150 H 0.00 0.42 -0.20 -0.55 8.60 8.27 3kbpA1 GLU 150 HA -0.23 -0.00 0.37 -0.75 4.29 3.67 3kbpA1 GLU 150 HB2 0.01 0.12 0.17 -0.04 2.09 2.35 3kbpA1 GLU 150 HB3 -0.03 -0.07 0.03 -0.04 1.99 1.88 3kbpA1 GLU 150 HG2 0.07 -0.03 0.01 -0.04 2.34 2.35 3kbpA1 GLU 150 HG3 0.11 0.30 0.01 -0.04 2.34 2.73 3kbpA1 LEU 151 H -0.09 0.26 -0.66 -0.55 8.37 7.34 3kbpA1 LEU 151 HA -0.10 0.20 0.95 -0.75 4.35 4.64 3kbpA1 LEU 151 HB2 -0.07 -0.00 0.00 -0.04 1.64 1.53 3kbpA1 LEU 151 HB3 -0.07 -0.13 0.02 -0.04 1.64 1.42 3kbpA1 LEU 151 HG -0.02 0.21 -0.19 -0.04 1.64 1.59 3kbpA1 LEU 151 HD13 -0.01 -0.06 -0.08 -0.04 0.93 0.74 3kbpA1 LEU 151 HD23 -0.04 0.03 -0.13 -0.04 0.89 0.71 3kbpA1 SER 152 H -0.11 0.28 -0.00 -0.55 8.46 8.08 3kbpA1 SER 152 HA -0.05 0.01 0.31 -0.75 4.49 4.00 3kbpA1 SER 152 HB2 -0.06 0.06 0.21 -0.04 3.95 4.11 3kbpA1 SER 152 HB3 -0.03 0.08 0.09 -0.04 3.93 4.03 3kbpA1 PRO 153 HA -0.06 0.09 0.50 -0.51 4.44 4.46 3kbpA1 PRO 153 HB2 -0.04 -0.03 -0.05 -0.04 2.28 2.11 3kbpA1 PRO 153 HB3 -0.05 -0.01 0.09 -0.04 2.02 2.00 3kbpA1 PRO 153 HG2 -0.05 -0.05 0.11 -0.04 2.03 1.99 3kbpA1 PRO 153 HG3 -0.05 -0.05 0.06 -0.04 2.03 1.94 3kbpA1 PRO 153 HD2 -0.07 0.14 0.11 -0.04 3.68 3.82 3kbpA1 PRO 153 HD3 -0.07 0.11 -0.00 -0.04 3.65 3.64 3kbpA1 LYS 154 H -0.05 0.05 -0.17 -0.55 8.42 7.70 3kbpA1 LYS 154 HA -0.05 0.03 0.49 -0.75 4.32 4.03 3kbpA1 LYS 154 HB2 -0.05 0.01 -0.07 -0.04 1.87 1.72 3kbpA1 LYS 154 HB3 -0.03 -0.03 0.04 -0.04 1.79 1.73 3kbpA1 LYS 154 HG2 -0.05 -0.01 0.05 -0.04 1.46 1.41 3kbpA1 LYS 154 HG3 -0.05 -0.03 -0.06 -0.04 1.46 1.27 3kbpA1 LYS 154 HD2 -0.03 -0.00 -0.02 -0.04 1.69 1.60 3kbpA1 LYS 154 HD3 -0.03 -0.02 0.01 -0.04 1.68 1.60 3kbpA1 LYS 154 HE2 -0.05 0.02 -0.02 -0.04 2.99 2.90 3kbpA1 LYS 154 HE3 -0.06 0.02 0.02 -0.04 2.99 2.94 3kbpA1 LYS 155 H -0.09 0.08 0.03 -0.55 8.42 7.89 3kbpA1 LYS 155 HA -0.17 0.32 0.84 -0.75 4.32 4.56 3kbpA1 LYS 155 HB2 -0.13 0.05 -0.05 -0.04 1.87 1.69 3kbpA1 LYS 155 HB3 -0.14 0.14 0.00 -0.04 1.79 1.75 3kbpA1 LYS 155 HG2 -0.08 -0.03 0.02 -0.04 1.46 1.33 3kbpA1 LYS 155 HG3 -0.08 0.14 0.08 -0.04 1.46 1.56 3kbpA1 LYS 155 HD2 -0.11 -0.08 0.14 -0.04 1.69 1.60 3kbpA1 LYS 155 HD3 -0.09 0.01 -0.00 -0.04 1.68 1.56 3kbpA1 LYS 155 HE2 -0.06 -0.02 0.08 -0.04 2.99 2.95 3kbpA1 LYS 155 HE3 -0.07 -0.05 0.03 -0.04 2.99 2.86 3kbpA1 GLY 156 H -0.30 0.22 0.07 -0.55 8.43 7.87 3kbpA1 GLY 156 HA2 -0.05 0.03 0.33 -0.51 4.01 3.81 3kbpA1 GLY 156 HA3 0.12 -0.04 0.18 -0.51 4.01 3.76 3kbpA1 GLN 157 H -0.17 0.49 0.39 -0.55 8.47 8.64 3kbpA1 GLN 157 HA -0.06 0.24 0.92 -0.75 4.36 4.71 3kbpA1 GLN 157 HB2 -0.94 -0.05 0.11 -0.04 2.15 1.23 3kbpA1 GLN 157 HB3 -0.33 0.00 0.14 -0.04 2.02 1.79 3kbpA1 GLN 157 HG2 -0.24 0.07 -0.10 -0.04 2.40 2.09 3kbpA1 GLN 157 HG3 -0.35 0.10 -0.07 -0.04 2.39 2.03 3kbpA1 GLN 157 HE21 -0.24 0.00 0.05 -0.04 6.97 6.74 3kbpA1 GLN 157 HE22 -0.20 0.04 0.03 -0.04 7.69 7.51 3kbpA1 THR 158 H 0.02 0.16 0.26 -0.55 8.28 8.18 3kbpA1 THR 158 HA 0.16 0.31 0.50 -0.75 4.39 4.59 3kbpA1 THR 158 HB 0.29 -0.12 -0.04 -0.04 4.32 4.41 3kbpA1 THR 158 HG23 0.23 0.00 -0.27 -0.04 1.22 1.14 3kbpA1 VAL 159 H -0.09 0.64 0.26 -0.55 8.24 8.51 3kbpA1 VAL 159 HA -0.33 0.13 1.01 -0.75 4.13 4.20 3kbpA1 VAL 159 HB -1.40 -0.03 0.15 -0.04 2.12 0.80 3kbpA1 VAL 159 HG13 -1.12 -0.02 -0.32 -0.04 0.97 -0.53 3kbpA1 VAL 159 HG23 -0.92 0.02 -0.15 -0.04 0.95 -0.14 3kbpA1 LEU 160 H -0.21 0.86 0.37 -0.55 8.37 8.85 3kbpA1 LEU 160 HA -0.07 0.04 0.77 -0.75 4.35 4.33 3kbpA1 LEU 160 HB2 -0.29 -0.03 0.16 -0.04 1.64 1.44 3kbpA1 LEU 160 HB3 -0.16 -0.01 -0.01 -0.04 1.64 1.41 3kbpA1 LEU 160 HG -0.07 0.06 -0.05 -0.04 1.64 1.54 3kbpA1 LEU 160 HD13 -0.56 -0.00 -0.12 -0.04 0.93 0.21 3kbpA1 LEU 160 HD23 -0.03 0.01 -0.28 -0.04 0.89 0.55 3kbpA1 PHE 161 H 0.08 0.63 0.26 -0.55 8.34 8.75 3kbpA1 PHE 161 HA -0.04 0.37 1.00 -0.75 4.62 5.19 3kbpA1 PHE 161 HB2 -0.07 0.05 -0.07 -0.04 3.15 3.02 3kbpA1 PHE 161 HB3 0.23 -0.01 0.12 -0.04 3.06 3.36 3kbpA1 PHE 161 HD2 0.34 -0.09 -0.19 -0.04 7.28 7.29 3kbpA1 PHE 161 HE2 0.52 -0.06 -0.39 -0.04 7.38 7.41 3kbpA1 PHE 161 HZ 0.42 -0.03 0.00 -0.04 7.32 7.67 3kbpA1 VAL 162 H -0.34 0.53 0.24 -0.55 8.24 8.12 3kbpA1 VAL 162 HA 0.15 0.11 -0.05 -0.75 4.13 3.58 3kbpA1 VAL 162 HB -0.08 0.12 -0.10 -0.04 2.12 2.02 3kbpA1 VAL 162 HG13 0.03 -0.03 -0.25 -0.04 0.97 0.68 3kbpA1 VAL 162 HG23 0.08 0.05 -0.27 -0.04 0.95 0.77 3kbpA1 GLY 163 H 0.74 0.20 -0.30 -0.55 8.43 8.52 3kbpA1 GLY 163 HA2 0.32 0.38 0.38 -0.51 4.01 4.59 3kbpA1 GLY 163 HA3 0.33 0.12 0.78 -0.51 4.01 4.74 3kbpA1 ASP 164 H -0.07 -0.03 0.18 -0.55 8.40 7.93 3kbpA1 ASP 164 HA -0.18 -0.15 0.36 -0.75 4.63 3.91 3kbpA1 ASP 164 HB2 0.38 0.20 0.31 -0.04 2.71 3.56 3kbpA1 ASP 164 HB3 -0.11 0.04 0.07 -0.04 2.70 2.65 3kbpA1 LEU 165 H -0.30 0.03 0.03 -0.55 8.37 7.58 3kbpA1 LEU 165 HA -0.08 0.25 0.80 -0.75 4.35 4.57 3kbpA1 LEU 165 HB2 -0.63 -0.10 0.07 -0.04 1.64 0.94 3kbpA1 LEU 165 HB3 -1.96 0.18 -0.08 -0.04 1.64 -0.26 3kbpA1 LEU 165 HG -0.75 0.08 -0.13 -0.04 1.64 0.80 3kbpA1 LEU 165 HD13 -0.16 -0.06 -0.13 -0.04 0.93 0.54 3kbpA1 LEU 165 HD23 -0.89 0.05 -0.10 -0.04 0.89 -0.09 3kbpA1 SER 166 H -0.89 -0.16 0.04 -0.55 8.46 6.90 3kbpA1 SER 166 HA -0.69 0.35 1.03 -0.75 4.49 4.43 3kbpA1 SER 166 HB2 -0.69 0.20 -0.03 -0.04 3.95 3.38 3kbpA1 SER 166 HB3 -1.72 0.13 -0.28 -0.04 3.93 2.02 3kbpA1 TYR 167 H -0.65 -0.11 0.02 -0.55 8.29 7.00 3kbpA1 TYR 167 HA -0.27 -0.01 0.26 -0.75 4.56 3.78 3kbpA1 TYR 167 HB2 -0.11 0.24 -0.61 -0.04 3.06 2.55 3kbpA1 TYR 167 HB3 -0.16 0.05 0.07 -0.04 2.98 2.89 3kbpA1 TYR 167 HD2 -0.30 0.01 -0.27 -0.04 7.15 6.55 3kbpA1 TYR 167 HE2 0.00 0.10 -0.20 -0.04 6.85 6.72 3kbpA1 ALA 168 H -0.63 0.02 -0.43 -0.55 8.40 6.81 3kbpA1 ALA 168 HA -0.09 0.15 0.30 -0.75 4.34 3.95 3kbpA1 ALA 168 HB3 -0.55 0.06 -0.21 -0.04 1.41 0.67 3kbpA1 ASP 169 H -0.17 -0.02 -0.34 -0.55 8.40 7.32 3kbpA1 ASP 169 HA -0.36 0.07 0.27 -0.75 4.63 3.86 3kbpA1 ASP 169 HB2 -0.73 0.04 0.11 -0.04 2.71 2.09 3kbpA1 ASP 169 HB3 -0.20 0.02 0.05 -0.04 2.70 2.53 3kbpA1 ARG 170 H 0.01 0.44 -0.73 -0.55 8.46 7.63 3kbpA1 ARG 170 HA -0.13 0.09 0.71 -0.75 4.34 4.26 3kbpA1 ARG 170 HB2 -0.31 0.08 0.02 -0.04 1.90 1.64 3kbpA1 ARG 170 HB3 -0.28 -0.01 0.06 -0.04 1.80 1.53 3kbpA1 ARG 170 HG2 0.04 -0.04 -0.06 -0.04 1.67 1.57 3kbpA1 ARG 170 HG3 0.03 -0.01 -0.00 -0.04 1.67 1.65 3kbpA1 ARG 170 HD2 0.12 -0.15 -0.02 -0.04 3.22 3.14 3kbpA1 ARG 170 HD3 -0.20 0.07 0.00 -0.04 3.22 3.05 3kbpA1 TYR 171 H 0.19 0.28 -0.04 -0.55 8.29 8.17 3kbpA1 TYR 171 HA -0.04 0.11 0.47 -0.75 4.56 4.35 3kbpA1 TYR 171 HB2 -0.05 0.11 0.03 -0.04 3.06 3.11 3kbpA1 TYR 171 HB3 -0.02 0.01 0.12 -0.04 2.98 3.05 3kbpA1 TYR 171 HD2 -0.06 0.02 0.11 -0.04 7.15 7.18 3kbpA1 TYR 171 HE2 -0.04 0.02 -0.04 -0.04 6.85 6.75 3kbpA1 PRO 172 HA 0.06 0.11 0.73 -0.51 4.44 4.83 3kbpA1 PRO 172 HB2 0.06 0.03 0.02 -0.04 2.28 2.35 3kbpA1 PRO 172 HB3 0.04 0.08 0.12 -0.04 2.02 2.21 3kbpA1 PRO 172 HG2 0.11 -0.02 0.15 -0.04 2.03 2.23 3kbpA1 PRO 172 HG3 0.07 0.08 0.10 -0.04 2.03 2.24 3kbpA1 PRO 172 HD2 0.21 0.07 0.24 -0.04 3.68 4.15 3kbpA1 PRO 172 HD3 0.04 0.20 0.16 -0.04 3.65 4.01 3kbpA1 ASN 173 H 0.11 0.23 0.17 -0.55 8.53 8.49 3kbpA1 ASN 173 HA 0.04 0.07 0.32 -0.75 4.76 4.44 3kbpA1 ASN 173 HB2 0.19 0.16 0.09 -0.04 2.88 3.28 3kbpA1 ASN 173 HB3 0.14 -0.06 0.20 -0.04 2.79 3.03 3kbpA1 ASN 173 HD21 0.11 0.05 -0.06 -0.04 7.03 7.09 3kbpA1 ASN 173 HD22 0.20 0.01 -0.08 -0.04 7.74 7.83 3kbpA1 HIS 174 H 0.30 0.31 -0.50 -0.55 8.41 7.96 3kbpA1 HIS 174 HA 0.03 0.22 0.03 -0.75 4.63 4.16 3kbpA1 HIS 174 HB2 -0.24 0.11 -0.31 -0.04 3.26 2.79 3kbpA1 HIS 174 HB3 -0.17 -0.11 -0.10 -0.04 3.20 2.78 3kbpA1 HIS 174 HD2 0.06 -0.14 -0.06 -0.04 6.97 6.79 3kbpA1 HIS 174 HE1 0.05 -0.10 -0.21 -0.04 7.75 7.44 3kbpA1 ASP 175 H 0.15 0.46 -0.85 -0.55 8.40 7.62 3kbpA1 ASP 175 HA 0.09 0.02 0.25 -0.75 4.63 4.24 3kbpA1 ASP 175 HB2 0.10 0.22 0.10 -0.04 2.71 3.09 3kbpA1 ASP 175 HB3 -0.05 -0.05 0.12 -0.04 2.70 2.68 3kbpA1 ASN 176 H -0.14 0.12 0.01 -0.55 8.53 7.98 3kbpA1 ASN 176 HA -0.03 0.07 0.27 -0.75 4.76 4.32 3kbpA1 ASN 176 HB2 -1.67 -0.06 0.04 -0.04 2.88 1.16 3kbpA1 ASN 176 HB3 -0.90 0.01 0.07 -0.04 2.79 1.93 3kbpA1 ASN 176 HD21 -0.23 0.01 -0.03 -0.04 7.03 6.75 3kbpA1 ASN 176 HD22 0.11 0.03 -0.05 -0.04 7.74 7.79 3kbpA1 VAL 177 H -0.10 0.11 -0.67 -0.55 8.24 7.03 3kbpA1 VAL 177 HA 0.05 0.11 0.51 -0.75 4.13 4.04 3kbpA1 VAL 177 HB -0.10 0.02 0.08 -0.04 2.12 2.08 3kbpA1 VAL 177 HG13 -0.06 0.01 -0.06 -0.04 0.97 0.82 3kbpA1 VAL 177 HG23 0.07 0.01 0.01 -0.04 0.95 1.00 3kbpA1 ARG 178 H -0.24 0.61 0.07 -0.55 8.46 8.35 3kbpA1 ARG 178 HA -0.32 0.05 0.33 -0.75 4.34 3.65 3kbpA1 ARG 178 HB2 -0.45 0.12 0.05 -0.04 1.90 1.57 3kbpA1 ARG 178 HB3 -0.43 -0.01 -0.01 -0.04 1.80 1.32 3kbpA1 ARG 178 HG2 -0.84 -0.01 0.07 -0.04 1.67 0.84 3kbpA1 ARG 178 HG3 -2.33 0.01 0.03 -0.04 1.67 -0.66 3kbpA1 ARG 178 HD2 -0.38 0.03 0.01 -0.04 3.22 2.83 3kbpA1 ARG 178 HD3 -0.45 -0.04 -0.01 -0.04 3.22 2.68 3kbpA1 TRP 179 H 0.06 0.33 -0.82 -0.55 7.97 7.00 3kbpA1 TRP 179 HA 0.01 0.00 0.56 -0.75 4.62 4.44 3kbpA1 TRP 179 HB2 -0.14 0.20 0.11 -0.04 3.23 3.37 3kbpA1 TRP 179 HB3 0.00 0.07 -0.13 -0.04 3.23 3.13 3kbpA1 TRP 179 HD1 -0.21 0.05 -0.05 -0.04 7.22 6.97 3kbpA1 TRP 179 HE1 -0.14 -0.00 -0.08 -0.04 10.20 9.94 3kbpA1 TRP 179 HE3 0.15 0.10 -0.04 -0.04 7.59 7.77 3kbpA1 TRP 179 HZ2 -0.07 -0.02 -0.04 -0.04 7.44 7.26 3kbpA1 TRP 179 HZ3 -0.11 0.10 -0.11 -0.04 7.13 6.97 3kbpA1 TRP 179 HH2 -0.16 -0.07 -0.05 -0.04 7.19 6.87 3kbpA1 ASP 180 H 0.13 0.37 0.01 -0.55 8.40 8.36 3kbpA1 ASP 180 HA 0.16 0.08 0.47 -0.75 4.63 4.58 3kbpA1 ASP 180 HB2 0.04 0.08 0.19 -0.04 2.71 2.98 3kbpA1 ASP 180 HB3 0.07 0.01 0.01 -0.04 2.70 2.75 3kbpA1 THR 181 H -0.09 0.46 -0.03 -0.55 8.28 8.07 3kbpA1 THR 181 HA -0.17 0.16 0.37 -0.75 4.39 4.00 3kbpA1 THR 181 HB -2.01 0.04 -0.03 -0.04 4.32 2.28 3kbpA1 THR 181 HG23 -0.47 0.03 -0.03 -0.04 1.22 0.70 3kbpA1 TRP 182 H 0.17 0.33 -0.33 -0.55 7.97 7.59 3kbpA1 TRP 182 HA 0.34 0.02 0.16 -0.75 4.62 4.39 3kbpA1 TRP 182 HB2 -0.06 0.10 0.10 -0.04 3.23 3.33 3kbpA1 TRP 182 HB3 0.07 0.08 -0.00 -0.04 3.23 3.33 3kbpA1 TRP 182 HD1 0.26 -0.05 -0.20 -0.04 7.22 7.19 3kbpA1 TRP 182 HE1 0.34 0.18 0.05 -0.04 10.20 10.73 3kbpA1 TRP 182 HE3 0.19 0.11 -0.30 -0.04 7.59 7.55 3kbpA1 TRP 182 HZ2 0.34 -0.07 0.02 -0.04 7.44 7.69 3kbpA1 TRP 182 HZ3 -0.45 0.08 -0.14 -0.04 7.13 6.58 3kbpA1 TRP 182 HH2 -0.01 -0.01 -0.08 -0.04 7.19 7.05 3kbpA1 GLY 183 H 0.34 0.33 -0.56 -0.55 8.43 7.99 3kbpA1 GLY 183 HA2 0.14 -0.01 0.22 -0.51 4.01 3.85 3kbpA1 GLY 183 HA3 0.17 0.08 0.26 -0.51 4.01 4.01 3kbpA1 ARG 184 H 0.13 0.43 -0.23 -0.55 8.46 8.25 3kbpA1 ARG 184 HA 0.09 -0.07 0.55 -0.75 4.34 4.16 3kbpA1 ARG 184 HB2 0.17 0.11 0.22 -0.04 1.90 2.35 3kbpA1 ARG 184 HB3 0.19 0.13 -0.02 -0.04 1.80 2.06 3kbpA1 ARG 184 HG2 0.11 -0.12 0.09 -0.04 1.67 1.71 3kbpA1 ARG 184 HG3 0.10 -0.02 0.04 -0.04 1.67 1.75 3kbpA1 ARG 184 HD2 0.13 0.20 -0.14 -0.04 3.22 3.38 3kbpA1 ARG 184 HD3 0.10 -0.00 -0.18 -0.04 3.22 3.10 3kbpA1 PHE 185 H 0.30 0.55 -0.09 -0.55 8.34 8.55 3kbpA1 PHE 185 HA 0.04 0.09 0.31 -0.75 4.62 4.30 3kbpA1 PHE 185 HB2 0.39 -0.08 -0.08 -0.04 3.15 3.35 3kbpA1 PHE 185 HB3 -0.09 0.07 0.14 -0.04 3.06 3.15 3kbpA1 PHE 185 HD2 -0.18 -0.00 -0.02 -0.04 7.28 7.04 3kbpA1 PHE 185 HE2 0.06 0.08 -0.06 -0.04 7.38 7.42 3kbpA1 PHE 185 HZ 0.05 0.01 -0.40 -0.04 7.32 6.93 3kbpA1 THR 186 H -0.57 0.63 -0.08 -0.55 8.28 7.71 3kbpA1 THR 186 HA -0.75 0.06 0.44 -0.75 4.39 3.39 3kbpA1 THR 186 HB -1.08 -0.11 0.11 -0.04 4.32 3.20 3kbpA1 THR 186 HG23 -1.66 -0.01 -0.02 -0.04 1.22 -0.51 3kbpA1 GLU 187 H -0.13 0.37 -0.59 -0.55 8.60 7.70 3kbpA1 GLU 187 HA -0.12 0.08 0.24 -0.75 4.29 3.74 3kbpA1 GLU 187 HB2 0.01 0.07 0.23 -0.04 2.09 2.36 3kbpA1 GLU 187 HB3 0.06 0.05 0.14 -0.04 1.99 2.20 3kbpA1 GLU 187 HG2 0.02 -0.08 -0.07 -0.04 2.34 2.16 3kbpA1 GLU 187 HG3 -0.04 0.36 0.10 -0.04 2.34 2.71 3kbpA1 ARG 188 H 0.03 0.29 -0.21 -0.55 8.46 8.01 3kbpA1 ARG 188 HA 0.32 0.02 0.27 -0.75 4.34 4.21 3kbpA1 ARG 188 HB2 0.12 -0.03 0.11 -0.04 1.90 2.06 3kbpA1 ARG 188 HB3 0.11 0.03 0.13 -0.04 1.80 2.03 3kbpA1 ARG 188 HG2 0.01 0.04 -0.02 -0.04 1.67 1.67 3kbpA1 ARG 188 HG3 0.09 -0.00 -0.22 -0.04 1.67 1.49 3kbpA1 ARG 188 HD2 0.08 -0.04 0.00 -0.04 3.22 3.23 3kbpA1 ARG 188 HD3 0.10 0.06 0.04 -0.04 3.22 3.38 3kbpA1 SER 189 H 0.02 0.50 -0.40 -0.55 8.46 8.03 3kbpA1 SER 189 HA 0.30 0.18 0.88 -0.75 4.49 5.09 3kbpA1 SER 189 HB2 0.32 -0.02 0.02 -0.04 3.95 4.22 3kbpA1 SER 189 HB3 0.26 -0.00 0.20 -0.04 3.93 4.35 3kbpA1 VAL 190 H -0.28 0.31 0.15 -0.55 8.24 7.87 3kbpA1 VAL 190 HA -0.04 0.26 0.27 -0.75 4.13 3.87 3kbpA1 VAL 190 HB -0.11 -0.01 -0.01 -0.04 2.12 1.95 3kbpA1 VAL 190 HG13 -0.80 -0.01 0.11 -0.04 0.97 0.23 3kbpA1 VAL 190 HG23 -0.71 -0.00 -0.07 -0.04 0.95 0.13 3kbpA1 ALA 191 H -0.08 0.67 -0.16 -0.55 8.40 8.28 3kbpA1 ALA 191 HA -0.24 -0.06 0.41 -0.75 4.34 3.70 3kbpA1 ALA 191 HB3 -0.82 0.02 -0.02 -0.04 1.41 0.55 3kbpA1 TYR 192 H 0.19 0.43 -0.23 -0.55 8.29 8.13 3kbpA1 TYR 192 HA 0.22 0.27 1.06 -0.75 4.56 5.35 3kbpA1 TYR 192 HB2 0.14 0.11 0.08 -0.04 3.06 3.34 3kbpA1 TYR 192 HB3 0.13 -0.05 0.16 -0.04 2.98 3.18 3kbpA1 TYR 192 HD2 0.12 0.15 0.03 -0.04 7.15 7.41 3kbpA1 TYR 192 HE2 0.15 -0.05 0.03 -0.04 6.85 6.94 3kbpA1 GLN 193 H 0.28 0.32 0.07 -0.55 8.47 8.59 3kbpA1 GLN 193 HA 0.23 0.14 0.75 -0.75 4.36 4.72 3kbpA1 GLN 193 HB2 0.21 0.16 -0.00 -0.04 2.15 2.48 3kbpA1 GLN 193 HB3 0.23 0.03 -0.15 -0.04 2.02 2.08 3kbpA1 GLN 193 HG2 0.40 0.04 -0.11 -0.04 2.40 2.69 3kbpA1 GLN 193 HG3 0.46 -0.03 -0.30 -0.04 2.39 2.47 3kbpA1 GLN 193 HE21 0.12 0.09 -0.21 -0.04 6.97 6.93 3kbpA1 GLN 193 HE22 0.18 0.03 -0.10 -0.04 7.69 7.76 3kbpA1 PRO 194 HA 0.16 0.30 0.43 -0.51 4.44 4.82 3kbpA1 PRO 194 HB2 0.10 -0.06 -0.07 -0.04 2.28 2.20 3kbpA1 PRO 194 HB3 0.04 -0.07 -0.06 -0.04 2.02 1.89 3kbpA1 PRO 194 HG2 0.16 -0.02 0.15 -0.04 2.03 2.29 3kbpA1 PRO 194 HG3 0.09 0.03 0.05 -0.04 2.03 2.16 3kbpA1 PRO 194 HD2 0.17 0.25 0.28 -0.04 3.68 4.34 3kbpA1 PRO 194 HD3 0.08 0.09 0.02 -0.04 3.65 3.80 3kbpA1 TRP 195 H 0.11 0.45 0.35 -0.55 7.97 8.33 3kbpA1 TRP 195 HA -0.22 0.19 0.89 -0.75 4.62 4.73 3kbpA1 TRP 195 HB2 -0.77 0.06 0.16 -0.04 3.23 2.63 3kbpA1 TRP 195 HB3 -1.18 -0.08 -0.02 -0.04 3.23 1.91 3kbpA1 TRP 195 HD1 -0.01 0.22 -0.67 -0.04 7.22 6.72 3kbpA1 TRP 195 HE1 0.07 0.03 -0.19 -0.04 10.20 10.07 3kbpA1 TRP 195 HE3 -0.15 -0.06 -0.09 -0.04 7.59 7.25 3kbpA1 TRP 195 HZ2 -0.01 0.04 -0.01 -0.04 7.44 7.42 3kbpA1 TRP 195 HZ3 0.61 -0.10 -0.07 -0.04 7.13 7.54 3kbpA1 TRP 195 HH2 0.01 -0.00 -0.03 -0.04 7.19 7.12 3kbpA1 ILE 196 H -0.09 0.60 0.32 -0.55 8.25 8.53 3kbpA1 ILE 196 HA 0.03 0.11 0.74 -0.75 4.18 4.30 3kbpA1 ILE 196 HB 0.03 -0.13 0.13 -0.04 1.89 1.87 3kbpA1 ILE 196 HG12 0.06 0.08 -0.10 -0.04 1.49 1.49 3kbpA1 ILE 196 HG13 0.07 0.02 -0.11 -0.04 1.21 1.15 3kbpA1 ILE 196 HG23 0.19 0.02 -0.16 -0.04 0.93 0.94 3kbpA1 ILE 196 HD13 0.10 0.02 -0.22 -0.04 0.88 0.74 3kbpA1 TRP 197 H 0.39 0.20 0.09 -0.55 7.97 8.10 3kbpA1 TRP 197 HA 0.37 0.14 0.66 -0.75 4.62 5.04 3kbpA1 TRP 197 HB2 0.33 0.06 -0.09 -0.04 3.23 3.49 3kbpA1 TRP 197 HB3 0.44 -0.10 -0.23 -0.04 3.23 3.30 3kbpA1 TRP 197 HD1 0.23 0.09 -0.08 -0.04 7.22 7.41 3kbpA1 TRP 197 HE1 0.37 0.12 -0.06 -0.04 10.20 10.60 3kbpA1 TRP 197 HE3 -0.07 -0.11 -0.12 -0.04 7.59 7.25 3kbpA1 TRP 197 HZ2 0.02 0.11 -0.05 -0.04 7.44 7.47 3kbpA1 TRP 197 HZ3 -0.65 -0.10 -0.11 -0.04 7.13 6.22 3kbpA1 TRP 197 HH2 -0.20 0.02 -0.08 -0.04 7.19 6.89 3kbpA1 THR 198 H 0.66 0.17 0.17 -0.55 8.28 8.73 3kbpA1 THR 198 HA 0.34 0.27 0.94 -0.75 4.39 5.19 3kbpA1 THR 198 HB 0.34 -0.06 -0.04 -0.04 4.32 4.52 3kbpA1 THR 198 HG23 0.19 0.01 -0.35 -0.04 1.22 1.03 3kbpA1 ALA 199 H 0.19 0.33 0.08 -0.55 8.40 8.46 3kbpA1 ALA 199 HA -0.34 -0.02 0.32 -0.75 4.34 3.54 3kbpA1 ALA 199 HB3 -0.17 0.04 0.06 -0.04 1.41 1.30 3kbpA1 GLY 200 H -0.21 0.05 0.31 -0.55 8.43 8.04 3kbpA1 GLY 200 HA2 -0.30 0.31 0.96 -0.51 4.01 4.47 3kbpA1 GLY 200 HA3 -0.45 -0.22 0.47 -0.51 4.01 3.30 3kbpA1 ASN 201 H -0.48 0.23 0.18 -0.55 8.53 7.91 3kbpA1 ASN 201 HA -0.58 0.16 0.42 -0.75 4.76 4.01 3kbpA1 ASN 201 HB2 -0.59 0.09 0.05 -0.04 2.88 2.38 3kbpA1 ASN 201 HB3 -1.51 0.07 0.11 -0.04 2.79 1.41 3kbpA1 ASN 201 HD21 0.23 0.07 -0.00 -0.04 7.03 7.28 3kbpA1 ASN 201 HD22 -0.17 0.06 -0.05 -0.04 7.74 7.55 3kbpA1 HIS 202 H -0.14 0.06 -0.07 -0.55 8.41 7.71 3kbpA1 HIS 202 HA -0.21 0.21 0.55 -0.75 4.63 4.43 3kbpA1 HIS 202 HB2 -0.48 -0.13 0.07 -0.04 3.26 2.68 3kbpA1 HIS 202 HB3 -0.47 -0.09 0.02 -0.04 3.20 2.62 3kbpA1 HIS 202 HD2 -0.01 -0.03 0.03 -0.04 6.97 6.91 3kbpA1 HIS 202 HE1 0.05 0.12 -0.06 -0.04 7.75 7.82 3kbpA1 GLU 203 H -0.14 0.21 -0.62 -0.55 8.60 7.50 3kbpA1 GLU 203 HA 0.10 0.08 0.68 -0.75 4.29 4.40 3kbpA1 GLU 203 HB2 -0.09 0.23 0.17 -0.04 2.09 2.36 3kbpA1 GLU 203 HB3 0.05 0.10 -0.03 -0.04 1.99 2.07 3kbpA1 GLU 203 HG2 -1.14 0.13 0.03 -0.04 2.34 1.32 3kbpA1 GLU 203 HG3 -0.12 0.09 0.04 -0.04 2.34 2.30 3kbpA1 ILE 204 H -0.25 0.27 -0.09 -0.55 8.25 7.63 3kbpA1 ILE 204 HA -1.31 0.01 0.38 -0.75 4.18 2.50 3kbpA1 ILE 204 HB -0.29 0.03 0.13 -0.04 1.89 1.71 3kbpA1 ILE 204 HG12 -0.66 0.03 0.03 -0.04 1.49 0.86 3kbpA1 ILE 204 HG13 -0.36 -0.04 0.18 -0.04 1.21 0.95 3kbpA1 ILE 204 HG23 -0.36 -0.00 -0.21 -0.04 0.93 0.32 3kbpA1 ILE 204 HD13 -0.38 0.01 0.06 -0.04 0.88 0.53 3kbpA1 GLU 205 H -0.10 0.15 -0.20 -0.55 8.60 7.91 3kbpA1 GLU 205 HA 0.19 0.03 0.21 -0.75 4.29 3.96 3kbpA1 GLU 205 HB2 0.11 0.08 -0.31 -0.04 2.09 1.92 3kbpA1 GLU 205 HB3 0.23 0.00 0.08 -0.04 1.99 2.26 3kbpA1 GLU 205 HG2 0.23 -0.02 -0.03 -0.04 2.34 2.47 3kbpA1 GLU 205 HG3 0.11 0.04 -0.26 -0.04 2.34 2.19 3kbpA1 PHE 206 H 0.13 0.03 -0.17 -0.55 8.34 7.78 3kbpA1 PHE 206 HA -0.03 0.13 0.51 -0.75 4.62 4.49 3kbpA1 PHE 206 HB2 -0.11 0.00 -0.01 -0.04 3.15 2.99 3kbpA1 PHE 206 HB3 -0.07 -0.06 0.16 -0.04 3.06 3.05 3kbpA1 PHE 206 HD2 -0.04 -0.01 -0.02 -0.04 7.28 7.17 3kbpA1 PHE 206 HE2 -0.02 0.04 0.03 -0.04 7.38 7.39 3kbpA1 PHE 206 HZ -0.02 0.00 0.01 -0.04 7.32 7.27 3kbpA1 ALA 207 H -0.14 0.45 0.12 -0.55 8.40 8.28 3kbpA1 ALA 207 HA -0.19 0.21 1.07 -0.75 4.34 4.68 3kbpA1 ALA 207 HB3 -0.15 -0.03 -0.00 -0.04 1.41 1.19 3kbpA1 PRO 208 HA -0.29 0.07 0.17 -0.51 4.44 3.88 3kbpA1 PRO 208 HB2 -0.23 -0.01 0.03 -0.04 2.28 2.04 3kbpA1 PRO 208 HB3 -0.23 0.06 0.03 -0.04 2.02 1.84 3kbpA1 PRO 208 HG2 -0.58 0.05 0.02 -0.04 2.03 1.48 3kbpA1 PRO 208 HG3 -1.26 0.06 0.01 -0.04 2.03 0.80 3kbpA1 PRO 208 HD2 -0.43 0.11 0.07 -0.04 3.68 3.38 3kbpA1 PRO 208 HD3 -1.30 0.10 -0.61 -0.04 3.65 1.80 3kbpA1 GLU 209 H -0.18 0.12 -0.23 -0.55 8.60 7.77 3kbpA1 GLU 209 HA -0.10 0.08 0.38 -0.75 4.29 3.89 3kbpA1 GLU 209 HB2 -0.14 0.02 -0.13 -0.04 2.09 1.81 3kbpA1 GLU 209 HB3 -0.08 0.03 0.07 -0.04 1.99 1.96 3kbpA1 GLU 209 HG2 -0.06 0.03 0.02 -0.04 2.34 2.29 3kbpA1 GLU 209 HG3 -0.10 -0.01 0.06 -0.04 2.34 2.25 3kbpA1 ILE 210 H -0.23 0.32 -0.23 -0.55 8.25 7.56 3kbpA1 ILE 210 HA -0.26 0.20 0.92 -0.75 4.18 4.28 3kbpA1 ILE 210 HB -1.18 -0.01 0.22 -0.04 1.89 0.88 3kbpA1 ILE 210 HG12 -0.29 -0.03 0.05 -0.04 1.49 1.18 3kbpA1 ILE 210 HG13 -0.39 0.06 -0.10 -0.04 1.21 0.74 3kbpA1 ILE 210 HG23 -0.52 -0.03 -0.04 -0.04 0.93 0.30 3kbpA1 ILE 210 HD13 -0.29 -0.04 -0.02 -0.04 0.88 0.49 3kbpA1 ASN 211 H -0.14 0.49 -0.63 -0.55 8.53 7.70 3kbpA1 ASN 211 HA -0.11 0.05 0.25 -0.75 4.76 4.20 3kbpA1 ASN 211 HB2 0.02 0.10 -0.45 -0.04 2.88 2.51 3kbpA1 ASN 211 HB3 -0.03 -0.04 0.17 -0.04 2.79 2.84 3kbpA1 ASN 211 HD21 -0.00 -0.03 -0.02 -0.04 7.03 6.94 3kbpA1 ASN 211 HD22 0.05 -0.02 -0.15 -0.04 7.74 7.58 3kbpA1 GLU 212 H -0.23 0.44 -0.38 -0.55 8.60 7.88 3kbpA1 GLU 212 HA -0.17 0.16 0.79 -0.75 4.29 4.32 3kbpA1 GLU 212 HB2 -0.28 -0.10 0.12 -0.04 2.09 1.79 3kbpA1 GLU 212 HB3 -0.18 0.01 0.05 -0.04 1.99 1.82 3kbpA1 GLU 212 HG2 -0.59 0.12 -0.15 -0.04 2.34 1.68 3kbpA1 GLU 212 HG3 -2.22 -0.12 -0.08 -0.04 2.34 -0.13 3kbpA1 THR 213 H -0.02 0.21 0.07 -0.55 8.28 7.99 3kbpA1 THR 213 HA -0.01 0.13 0.92 -0.75 4.39 4.68 3kbpA1 THR 213 HB 0.20 -0.00 0.14 -0.04 4.32 4.62 3kbpA1 THR 213 HG23 -0.21 -0.02 -0.42 -0.04 1.22 0.54 3kbpA1 GLU 214 H 0.08 0.11 0.02 -0.55 8.60 8.27 3kbpA1 GLU 214 HA 0.11 0.20 0.82 -0.75 4.29 4.66 3kbpA1 GLU 214 HB2 0.08 -0.04 0.08 -0.04 2.09 2.18 3kbpA1 GLU 214 HB3 0.11 -0.04 0.19 -0.04 1.99 2.21 3kbpA1 GLU 214 HG2 0.11 0.11 -0.01 -0.04 2.34 2.51 3kbpA1 GLU 214 HG3 0.08 -0.01 0.04 -0.04 2.34 2.40 3kbpA1 PRO 215 HA -0.14 0.24 0.41 -0.51 4.44 4.43 3kbpA1 PRO 215 HB2 0.03 0.00 0.02 -0.04 2.28 2.29 3kbpA1 PRO 215 HB3 -0.47 -0.03 0.07 -0.04 2.02 1.55 3kbpA1 PRO 215 HG2 -0.05 0.03 0.07 -0.04 2.03 2.04 3kbpA1 PRO 215 HG3 -0.10 0.01 0.02 -0.04 2.03 1.92 3kbpA1 PRO 215 HD2 0.08 0.08 0.20 -0.04 3.68 4.01 3kbpA1 PRO 215 HD3 0.10 0.44 0.22 -0.04 3.65 4.37 3kbpA1 PHE 216 H -0.39 0.52 0.32 -0.55 8.34 8.24 3kbpA1 PHE 216 HA 0.09 0.21 0.31 -0.75 4.62 4.47 3kbpA1 PHE 216 HB2 0.21 0.23 -0.09 -0.04 3.15 3.46 3kbpA1 PHE 216 HB3 0.32 -0.08 0.08 -0.04 3.06 3.34 3kbpA1 PHE 216 HD2 -0.23 0.06 -0.33 -0.04 7.28 6.74 3kbpA1 PHE 216 HE2 -0.27 0.02 -0.16 -0.04 7.38 6.93 3kbpA1 PHE 216 HZ -0.15 -0.06 -0.21 -0.04 7.32 6.86 3kbpA1 LYS 217 H 0.14 0.34 -0.22 -0.55 8.42 8.12 3kbpA1 LYS 217 HA 0.13 0.10 0.28 -0.75 4.32 4.07 3kbpA1 LYS 217 HB2 0.17 0.08 0.09 -0.04 1.87 2.17 3kbpA1 LYS 217 HB3 0.20 -0.01 0.17 -0.04 1.79 2.10 3kbpA1 LYS 217 HG2 -0.01 -0.04 -0.19 -0.04 1.46 1.17 3kbpA1 LYS 217 HG3 0.38 -0.03 -0.08 -0.04 1.46 1.69 3kbpA1 LYS 217 HD2 0.18 -0.01 0.03 -0.04 1.69 1.85 3kbpA1 LYS 217 HD3 0.20 -0.02 0.05 -0.04 1.68 1.87 3kbpA1 LYS 217 HE2 0.15 -0.08 0.10 -0.04 2.99 3.12 3kbpA1 LYS 217 HE3 0.34 -0.05 0.09 -0.04 2.99 3.33 3kbpA1 PRO 218 HA -0.91 0.09 0.24 -0.51 4.44 3.34 3kbpA1 PRO 218 HB2 -0.62 -0.03 -0.00 -0.04 2.28 1.59 3kbpA1 PRO 218 HB3 -0.62 0.03 0.02 -0.04 2.02 1.41 3kbpA1 PRO 218 HG2 -0.40 0.03 0.01 -0.04 2.03 1.62 3kbpA1 PRO 218 HG3 -0.12 0.07 0.01 -0.04 2.03 1.95 3kbpA1 PRO 218 HD2 0.00 0.07 -0.01 -0.04 3.68 3.71 3kbpA1 PRO 218 HD3 0.13 0.16 0.15 -0.04 3.65 4.05 3kbpA1 PHE 219 H -0.02 0.09 -0.48 -0.55 8.34 7.38 3kbpA1 PHE 219 HA -0.63 -0.01 0.20 -0.75 4.62 3.42 3kbpA1 PHE 219 HB2 0.07 -0.14 0.05 -0.04 3.15 3.09 3kbpA1 PHE 219 HB3 0.12 0.12 0.04 -0.04 3.06 3.30 3kbpA1 PHE 219 HD2 0.08 0.00 -0.08 -0.04 7.28 7.24 3kbpA1 PHE 219 HE2 -0.22 0.03 -0.17 -0.04 7.38 6.97 3kbpA1 PHE 219 HZ 0.12 0.02 -0.32 -0.04 7.32 7.10 3kbpA1 SER 220 H 0.05 0.67 -0.07 -0.55 8.46 8.55 3kbpA1 SER 220 HA -0.42 0.09 0.29 -0.75 4.49 3.70 3kbpA1 SER 220 HB2 -0.28 -0.06 0.00 -0.04 3.95 3.57 3kbpA1 SER 220 HB3 0.08 -0.09 0.07 -0.04 3.93 3.96 3kbpA1 TYR 221 H -0.12 0.40 -0.26 -0.55 8.29 7.76 3kbpA1 TYR 221 HA -0.05 0.06 0.43 -0.75 4.56 4.24 3kbpA1 TYR 221 HB2 -0.52 0.03 0.03 -0.04 3.06 2.56 3kbpA1 TYR 221 HB3 -0.09 -0.03 -0.16 -0.04 2.98 2.65 3kbpA1 TYR 221 HD2 -0.19 0.13 -0.17 -0.04 7.15 6.88 3kbpA1 TYR 221 HE2 -0.01 -0.02 -0.06 -0.04 6.85 6.72 3kbpA1 ARG 222 H -0.36 0.39 -0.15 -0.55 8.46 7.78 3kbpA1 ARG 222 HA -0.26 0.12 0.52 -0.75 4.34 3.97 3kbpA1 ARG 222 HB2 -0.76 -0.00 0.06 -0.04 1.90 1.15 3kbpA1 ARG 222 HB3 -0.91 -0.01 -0.05 -0.04 1.80 0.79 3kbpA1 ARG 222 HG2 -0.21 -0.00 -0.10 -0.04 1.67 1.31 3kbpA1 ARG 222 HG3 -0.23 -0.07 -0.13 -0.04 1.67 1.20 3kbpA1 ARG 222 HD2 -0.89 0.16 -0.12 -0.04 3.22 2.34 3kbpA1 ARG 222 HD3 -0.61 -0.05 -0.12 -0.04 3.22 2.40 3kbpA1 TYR 223 H -0.50 0.68 -0.01 -0.55 8.29 7.90 3kbpA1 TYR 223 HA -0.07 0.20 0.89 -0.75 4.56 4.83 3kbpA1 TYR 223 HB2 -1.29 -0.01 0.03 -0.04 3.06 1.75 3kbpA1 TYR 223 HB3 -0.84 -0.03 -0.13 -0.04 2.98 1.95 3kbpA1 TYR 223 HD2 -0.53 0.05 -0.06 -0.04 7.15 6.56 3kbpA1 TYR 223 HE2 -0.28 -0.02 -0.12 -0.04 6.85 6.39 3kbpA1 HIS 224 H 0.04 0.22 0.06 -0.55 8.41 8.19 3kbpA1 HIS 224 HA -0.30 0.18 0.85 -0.75 4.63 4.60 3kbpA1 HIS 224 HB2 -0.41 0.02 -0.06 -0.04 3.26 2.77 3kbpA1 HIS 224 HB3 -0.30 -0.04 -0.14 -0.04 3.20 2.68 3kbpA1 HIS 224 HD2 -0.48 -0.05 -0.10 -0.04 6.97 6.29 3kbpA1 HIS 224 HE1 -0.33 -0.01 -0.06 -0.04 7.75 7.30 3kbpA1 VAL 225 H -0.18 0.19 0.17 -0.55 8.24 7.87 3kbpA1 VAL 225 HA -0.08 0.29 0.85 -0.75 4.13 4.43 3kbpA1 VAL 225 HB -1.01 0.04 -0.10 -0.04 2.12 1.00 3kbpA1 VAL 225 HG13 0.10 0.02 -0.27 -0.04 0.97 0.78 3kbpA1 VAL 225 HG23 -0.40 -0.01 -0.06 -0.04 0.95 0.44 3kbpA1 PRO 226 HA -0.23 0.08 0.39 -0.51 4.44 4.16 3kbpA1 PRO 226 HB2 -0.08 -0.10 -0.06 -0.04 2.28 1.99 3kbpA1 PRO 226 HB3 -0.10 0.14 -0.15 -0.04 2.02 1.87 3kbpA1 PRO 226 HG2 -0.04 -0.02 -0.11 -0.04 2.03 1.82 3kbpA1 PRO 226 HG3 -0.02 0.16 -0.14 -0.04 2.03 1.99 3kbpA1 PRO 226 HD2 -0.31 0.02 0.04 -0.04 3.68 3.39 3kbpA1 PRO 226 HD3 -0.09 0.36 0.16 -0.04 3.65 4.05 3kbpA1 TYR 227 H -0.18 0.61 -0.16 -0.55 8.29 8.01 3kbpA1 TYR 227 HA -0.18 0.05 0.28 -0.75 4.56 3.96 3kbpA1 TYR 227 HB2 -0.38 0.09 -0.08 -0.04 3.06 2.65 3kbpA1 TYR 227 HB3 -0.46 -0.01 -0.11 -0.04 2.98 2.37 3kbpA1 TYR 227 HD2 -0.39 0.13 -0.25 -0.04 7.15 6.60 3kbpA1 TYR 227 HE2 -0.36 0.05 -0.16 -0.04 6.85 6.33 3kbpA1 GLU 228 H -0.84 0.07 -0.18 -0.55 8.60 7.09 3kbpA1 GLU 228 HA -0.22 0.20 0.11 -0.75 4.29 3.63 3kbpA1 GLU 228 HB2 -0.25 0.02 -0.06 -0.04 2.09 1.76 3kbpA1 GLU 228 HB3 -0.31 0.03 0.06 -0.04 1.99 1.73 3kbpA1 GLU 228 HG2 -0.45 0.01 -0.01 -0.04 2.34 1.85 3kbpA1 GLU 228 HG3 -1.27 -0.04 0.01 -0.04 2.34 1.00 3kbpA1 ALA 229 H -0.12 0.19 -0.71 -0.55 8.40 7.21 3kbpA1 ALA 229 HA -0.03 -0.03 0.47 -0.75 4.34 4.00 3kbpA1 ALA 229 HB3 -0.00 -0.01 0.00 -0.04 1.41 1.36 3kbpA1 SER 230 H 0.13 0.21 -0.03 -0.55 8.46 8.23 3kbpA1 SER 230 HA 0.24 0.06 0.53 -0.75 4.49 4.56 3kbpA1 SER 230 HB2 0.63 -0.13 0.12 -0.04 3.95 4.52 3kbpA1 SER 230 HB3 0.63 -0.00 0.14 -0.04 3.93 4.66 3kbpA1 GLN 231 H 0.62 0.07 -0.01 -0.55 8.47 8.61 3kbpA1 GLN 231 HA 0.15 0.61 1.33 -0.75 4.36 5.69 3kbpA1 GLN 231 HB2 0.24 -0.08 0.08 -0.04 2.15 2.34 3kbpA1 GLN 231 HB3 0.16 -0.04 0.16 -0.04 2.02 2.26 3kbpA1 GLN 231 HG2 0.09 -0.08 -0.04 -0.04 2.40 2.33 3kbpA1 GLN 231 HG3 0.08 0.13 -0.09 -0.04 2.39 2.47 3kbpA1 GLN 231 HE21 0.07 -0.01 -0.04 -0.04 6.97 6.96 3kbpA1 GLN 231 HE22 0.06 -0.04 -0.07 -0.04 7.69 7.60 3kbpA1 SER 232 H 0.17 0.21 -0.49 -0.55 8.46 7.80 3kbpA1 SER 232 HA -0.13 -0.02 0.40 -0.75 4.49 3.99 3kbpA1 SER 232 HB2 -0.69 -0.04 0.14 -0.04 3.95 3.32 3kbpA1 SER 232 HB3 -0.13 0.01 0.03 -0.04 3.93 3.80 3kbpA1 THR 233 H -0.10 0.09 0.13 -0.55 8.28 7.86 3kbpA1 THR 233 HA 0.04 0.24 0.72 -0.75 4.39 4.63 3kbpA1 THR 233 HB -0.00 -0.02 0.20 -0.04 4.32 4.46 3kbpA1 THR 233 HG23 0.09 0.04 -0.04 -0.04 1.22 1.27 3kbpA1 SER 234 H -0.71 0.24 -0.25 -0.55 8.46 7.19 3kbpA1 SER 234 HA -1.04 0.21 0.60 -0.75 4.49 3.51 3kbpA1 SER 234 HB2 -0.71 0.17 -0.05 -0.04 3.95 3.32 3kbpA1 SER 234 HB3 -2.02 -0.08 -0.10 -0.04 3.93 1.68 3kbpA1 PRO 235 HA -0.86 0.09 0.30 -0.51 4.44 3.46 3kbpA1 PRO 235 HB2 -0.64 0.07 0.01 -0.04 2.28 1.69 3kbpA1 PRO 235 HB3 -0.86 0.05 0.11 -0.04 2.02 1.28 3kbpA1 PRO 235 HG2 -2.07 -0.01 -0.11 -0.04 2.03 -0.20 3kbpA1 PRO 235 HG3 -0.98 0.12 0.02 -0.04 2.03 1.15 3kbpA1 PRO 235 HD2 -1.20 0.08 0.18 -0.04 3.68 2.69 3kbpA1 PRO 235 HD3 -1.34 0.19 0.13 -0.04 3.65 2.60 3kbpA1 PHE 236 H -1.13 0.02 -0.58 -0.55 8.34 6.10 3kbpA1 PHE 236 HA -0.06 0.18 0.62 -0.75 4.62 4.61 3kbpA1 PHE 236 HB2 -0.08 -0.01 -0.03 -0.04 3.15 2.99 3kbpA1 PHE 236 HB3 0.00 -0.10 0.06 -0.04 3.06 2.99 3kbpA1 PHE 236 HD2 -0.18 0.01 -0.11 -0.04 7.28 6.97 3kbpA1 PHE 236 HE2 -0.05 0.05 -0.10 -0.04 7.38 7.24 3kbpA1 PHE 236 HZ -0.01 0.12 -0.08 -0.04 7.32 7.31 3kbpA1 TRP 237 H -0.48 0.43 -0.32 -0.55 7.97 7.06 3kbpA1 TRP 237 HA -0.11 0.25 0.52 -0.75 4.62 4.53 3kbpA1 TRP 237 HB2 -0.29 0.12 0.13 -0.04 3.23 3.15 3kbpA1 TRP 237 HB3 -0.04 -0.10 -0.14 -0.04 3.23 2.91 3kbpA1 TRP 237 HD1 -1.79 0.06 -0.17 -0.04 7.22 5.28 3kbpA1 TRP 237 HE1 -0.25 0.00 -0.05 -0.04 10.20 9.86 3kbpA1 TRP 237 HE3 0.07 0.03 -0.34 -0.04 7.59 7.31 3kbpA1 TRP 237 HZ2 0.01 0.00 -0.18 -0.04 7.44 7.23 3kbpA1 TRP 237 HZ3 0.12 -0.03 -0.02 -0.04 7.13 7.16 3kbpA1 TRP 237 HH2 0.04 0.02 -0.01 -0.04 7.19 7.20 3kbpA1 TYR 238 H -0.25 0.47 0.30 -0.55 8.29 8.25 3kbpA1 TYR 238 HA -0.42 0.02 0.44 -0.75 4.56 3.85 3kbpA1 TYR 238 HB2 0.03 0.05 0.13 -0.04 3.06 3.23 3kbpA1 TYR 238 HB3 -0.15 0.11 -0.09 -0.04 2.98 2.81 3kbpA1 TYR 238 HD2 0.00 0.03 -0.48 -0.04 7.15 6.66 3kbpA1 TYR 238 HE2 0.12 0.06 -0.16 -0.04 6.85 6.83 3kbpA1 SER 239 H 0.46 0.29 0.24 -0.55 8.46 8.90 3kbpA1 SER 239 HA 0.11 0.22 0.93 -0.75 4.49 5.00 3kbpA1 SER 239 HB2 0.17 0.14 0.06 -0.04 3.95 4.28 3kbpA1 SER 239 HB3 0.48 -0.08 -0.09 -0.04 3.93 4.20 3kbpA1 ILE 240 H 0.03 0.61 0.38 -0.55 8.25 8.71 3kbpA1 ILE 240 HA 0.05 0.16 0.77 -0.75 4.18 4.40 3kbpA1 ILE 240 HB 0.06 0.12 0.03 -0.04 1.89 2.06 3kbpA1 ILE 240 HG12 0.09 -0.06 -0.06 -0.04 1.49 1.41 3kbpA1 ILE 240 HG13 0.02 -0.03 -0.16 -0.04 1.21 1.00 3kbpA1 ILE 240 HG23 0.23 -0.02 -0.25 -0.04 0.93 0.85 3kbpA1 ILE 240 HD13 0.10 -0.01 -0.15 -0.04 0.88 0.78 3kbpA1 LYS 241 H -0.04 0.81 0.41 -0.55 8.42 9.04 3kbpA1 LYS 241 HA -0.12 0.17 0.96 -0.75 4.32 4.57 3kbpA1 LYS 241 HB2 -0.01 0.02 0.23 -0.04 1.87 2.07 3kbpA1 LYS 241 HB3 -0.00 0.06 0.06 -0.04 1.79 1.87 3kbpA1 LYS 241 HG2 -0.36 -0.00 -0.00 -0.04 1.46 1.05 3kbpA1 LYS 241 HG3 -0.20 -0.06 -0.05 -0.04 1.46 1.11 3kbpA1 LYS 241 HD2 0.02 -0.07 -0.06 -0.04 1.69 1.55 3kbpA1 LYS 241 HD3 0.04 0.03 -0.04 -0.04 1.68 1.67 3kbpA1 LYS 241 HE2 0.21 -0.01 -0.03 -0.04 2.99 3.12 3kbpA1 LYS 241 HE3 0.11 -0.00 -0.05 -0.04 2.99 3.00 3kbpA1 ARG 242 H 0.04 0.74 0.15 -0.55 8.46 8.84 3kbpA1 ARG 242 HA 0.01 0.11 0.48 -0.75 4.34 4.19 3kbpA1 ARG 242 HB2 0.02 0.06 -0.10 -0.04 1.90 1.84 3kbpA1 ARG 242 HB3 0.08 -0.06 -0.19 -0.04 1.80 1.58 3kbpA1 ARG 242 HG2 -0.35 -0.07 -0.29 -0.04 1.67 0.92 3kbpA1 ARG 242 HG3 -0.36 0.01 -0.03 -0.04 1.67 1.25 3kbpA1 ARG 242 HD2 0.17 -0.06 -0.13 -0.04 3.22 3.16 3kbpA1 ARG 242 HD3 -0.23 0.03 -0.09 -0.04 3.22 2.89 3kbpA1 ALA 243 H -0.06 0.24 0.05 -0.55 8.40 8.08 3kbpA1 ALA 243 HA -0.00 0.13 0.21 -0.75 4.34 3.93 3kbpA1 ALA 243 HB3 -0.15 0.05 -0.03 -0.04 1.41 1.24 3kbpA1 SER 244 H 0.19 0.10 0.25 -0.55 8.46 8.46 3kbpA1 SER 244 HA 0.15 0.17 0.91 -0.75 4.49 4.97 3kbpA1 SER 244 HB2 0.31 -0.05 0.20 -0.04 3.95 4.38 3kbpA1 SER 244 HB3 0.20 -0.04 0.10 -0.04 3.93 4.15 3kbpA1 ALA 245 H 0.24 0.38 0.16 -0.55 8.40 8.62 3kbpA1 ALA 245 HA 0.35 0.26 0.93 -0.75 4.34 5.13 3kbpA1 ALA 245 HB3 0.17 -0.03 0.01 -0.04 1.41 1.52 3kbpA1 HIS 246 H 0.23 0.73 0.39 -0.55 8.41 9.21 3kbpA1 HIS 246 HA 0.06 0.10 0.88 -0.75 4.63 4.92 3kbpA1 HIS 246 HB2 0.06 0.05 -0.02 -0.04 3.26 3.30 3kbpA1 HIS 246 HB3 0.04 -0.04 0.14 -0.04 3.20 3.29 3kbpA1 HIS 246 HD2 0.01 -0.05 -0.47 -0.04 6.97 6.41 3kbpA1 HIS 246 HE1 0.00 0.04 -0.14 -0.04 7.75 7.60 3kbpA1 ILE 247 H -0.07 0.87 0.34 -0.55 8.25 8.84 3kbpA1 ILE 247 HA 0.02 0.37 1.29 -0.75 4.18 5.12 3kbpA1 ILE 247 HB -0.03 -0.02 0.14 -0.04 1.89 1.94 3kbpA1 ILE 247 HG12 -0.18 -0.00 -0.19 -0.04 1.49 1.08 3kbpA1 ILE 247 HG13 -0.08 -0.01 -0.36 -0.04 1.21 0.72 3kbpA1 ILE 247 HG23 -0.07 -0.02 -0.25 -0.04 0.93 0.54 3kbpA1 ILE 247 HD13 -0.28 -0.02 -0.16 -0.04 0.88 0.38 3kbpA1 ILE 248 H 0.04 0.65 0.41 -0.55 8.25 8.80 3kbpA1 ILE 248 HA 0.21 0.19 1.00 -0.75 4.18 4.82 3kbpA1 ILE 248 HB 0.03 -0.03 0.14 -0.04 1.89 1.99 3kbpA1 ILE 248 HG12 0.14 0.01 -0.14 -0.04 1.49 1.46 3kbpA1 ILE 248 HG13 0.12 0.03 -0.22 -0.04 1.21 1.11 3kbpA1 ILE 248 HG23 0.28 -0.02 -0.21 -0.04 0.93 0.94 3kbpA1 ILE 248 HD13 -0.11 0.00 -0.14 -0.04 0.88 0.59 3kbpA1 VAL 249 H 0.04 0.77 0.37 -0.55 8.24 8.87 3kbpA1 VAL 249 HA -0.00 0.08 0.91 -0.75 4.13 4.35 3kbpA1 VAL 249 HB -0.70 -0.09 0.09 -0.04 2.12 1.38 3kbpA1 VAL 249 HG13 0.01 0.06 -0.18 -0.04 0.97 0.82 3kbpA1 VAL 249 HG23 -0.27 0.00 -0.28 -0.04 0.95 0.36 3kbpA1 LEU 250 H 0.10 0.53 0.29 -0.55 8.37 8.73 3kbpA1 LEU 250 HA 0.20 0.17 0.98 -0.75 4.35 4.95 3kbpA1 LEU 250 HB2 0.14 0.02 0.08 -0.04 1.64 1.84 3kbpA1 LEU 250 HB3 0.16 -0.10 0.06 -0.04 1.64 1.73 3kbpA1 LEU 250 HG 0.15 -0.01 -0.37 -0.04 1.64 1.36 3kbpA1 LEU 250 HD13 0.17 0.00 -0.11 -0.04 0.93 0.95 3kbpA1 LEU 250 HD23 0.21 0.04 -0.12 -0.04 0.89 0.98 3kbpA1 SER 251 H 0.17 0.17 0.07 -0.55 8.46 8.33 3kbpA1 SER 251 HA 0.14 0.20 1.11 -0.75 4.49 5.18 3kbpA1 SER 251 HB2 0.32 0.49 0.01 -0.04 3.95 4.74 3kbpA1 SER 251 HB3 0.31 -0.06 0.08 -0.04 3.93 4.22 3kbpA1 SER 252 H -0.01 0.17 0.12 -0.55 8.46 8.19 3kbpA1 SER 252 HA -0.03 0.13 0.26 -0.75 4.49 4.09 3kbpA1 SER 252 HB2 -1.14 -0.03 0.08 -0.04 3.95 2.81 3kbpA1 SER 252 HB3 -0.64 0.08 0.08 -0.04 3.93 3.41 3kbpA1 TYR 253 H 0.02 0.02 -0.29 -0.55 8.29 7.49 3kbpA1 TYR 253 HA -0.01 0.29 0.89 -0.75 4.56 4.98 3kbpA1 TYR 253 HB2 0.15 -0.02 -0.05 -0.04 3.06 3.10 3kbpA1 TYR 253 HB3 -0.02 0.04 0.12 -0.04 2.98 3.08 3kbpA1 TYR 253 HD2 -0.02 0.10 -0.11 -0.04 7.15 7.08 3kbpA1 TYR 253 HE2 -0.06 -0.02 -0.00 -0.04 6.85 6.73 3kbpA1 SER 254 H 0.07 0.25 -0.41 -0.55 8.46 7.82 3kbpA1 SER 254 HA 0.15 0.14 0.64 -0.75 4.49 4.66 3kbpA1 SER 254 HB2 0.22 -0.05 0.02 -0.04 3.95 4.10 3kbpA1 SER 254 HB3 0.18 0.02 0.08 -0.04 3.93 4.16 3kbpA1 ALA 255 H 0.01 0.11 0.12 -0.55 8.40 8.09 3kbpA1 ALA 255 HA -0.44 0.28 1.00 -0.75 4.34 4.42 3kbpA1 ALA 255 HB3 -0.11 -0.01 0.05 -0.04 1.41 1.29 3kbpA1 TYR 256 H -0.73 0.17 0.11 -0.55 8.29 7.29 3kbpA1 TYR 256 HA 0.04 0.12 0.91 -0.75 4.56 4.88 3kbpA1 TYR 256 HB2 -0.37 0.04 0.08 -0.04 3.06 2.78 3kbpA1 TYR 256 HB3 0.04 0.04 -0.07 -0.04 2.98 2.95 3kbpA1 TYR 256 HD2 -0.17 0.03 -0.23 -0.04 7.15 6.74 3kbpA1 TYR 256 HE2 -0.19 0.04 -0.05 -0.04 6.85 6.62 3kbpA1 GLY 257 H -0.11 -0.01 -0.02 -0.55 8.43 7.75 3kbpA1 GLY 257 HA2 -0.06 0.10 0.39 -0.51 4.01 3.93 3kbpA1 GLY 257 HA3 -0.09 0.06 0.25 -0.51 4.01 3.72 3kbpA1 ARG 258 H -0.22 0.13 0.15 -0.55 8.46 7.97 3kbpA1 ARG 258 HA -1.98 0.09 0.39 -0.75 4.34 2.09 3kbpA1 ARG 258 HB2 -0.33 0.05 0.14 -0.04 1.90 1.72 3kbpA1 ARG 258 HB3 -0.23 -0.03 0.20 -0.04 1.80 1.70 3kbpA1 ARG 258 HG2 -0.35 0.03 -0.18 -0.04 1.67 1.13 3kbpA1 ARG 258 HG3 -0.23 0.04 0.02 -0.04 1.67 1.46 3kbpA1 ARG 258 HD2 -0.06 0.00 0.01 -0.04 3.22 3.13 3kbpA1 ARG 258 HD3 -0.09 -0.02 -0.04 -0.04 3.22 3.02 3kbpA1 GLY 259 H -0.54 0.18 0.17 -0.55 8.43 7.69 3kbpA1 GLY 259 HA2 0.02 0.02 0.33 -0.51 4.01 3.87 3kbpA1 GLY 259 HA3 -0.06 0.18 0.66 -0.51 4.01 4.27 3kbpA1 THR 260 H -0.05 0.35 -0.58 -0.55 8.28 7.45 3kbpA1 THR 260 HA 0.05 0.14 0.40 -0.75 4.39 4.23 3kbpA1 THR 260 HB 0.03 0.00 -0.01 -0.04 4.32 4.30 3kbpA1 THR 260 HG23 -0.04 -0.02 -0.16 -0.04 1.22 0.96 3kbpA1 PRO 261 HA 0.23 0.11 0.28 -0.51 4.44 4.55 3kbpA1 PRO 261 HB2 0.50 -0.02 0.06 -0.04 2.28 2.78 3kbpA1 PRO 261 HB3 0.36 0.08 0.06 -0.04 2.02 2.48 3kbpA1 PRO 261 HG2 0.20 0.07 0.09 -0.04 2.03 2.35 3kbpA1 PRO 261 HG3 0.16 0.11 0.09 -0.04 2.03 2.36 3kbpA1 PRO 261 HD2 0.13 0.04 0.17 -0.04 3.68 3.99 3kbpA1 PRO 261 HD3 0.10 0.16 0.23 -0.04 3.65 4.10 3kbpA1 GLN 262 H -0.25 0.15 -0.08 -0.55 8.47 7.74 3kbpA1 GLN 262 HA -1.17 0.05 0.43 -0.75 4.36 2.92 3kbpA1 GLN 262 HB2 -1.73 -0.07 0.13 -0.04 2.15 0.44 3kbpA1 GLN 262 HB3 -0.36 0.26 0.20 -0.04 2.02 2.07 3kbpA1 GLN 262 HG2 -0.26 0.01 -0.13 -0.04 2.40 1.98 3kbpA1 GLN 262 HG3 -1.40 -0.00 0.04 -0.04 2.39 0.99 3kbpA1 GLN 262 HE21 0.04 0.23 -0.15 -0.04 6.97 7.05 3kbpA1 GLN 262 HE22 -0.28 0.32 -0.15 -0.04 7.69 7.54 3kbpA1 TYR 263 H 0.17 0.07 -0.32 -0.55 8.29 7.66 3kbpA1 TYR 263 HA 0.34 0.02 0.25 -0.75 4.56 4.42 3kbpA1 TYR 263 HB2 0.16 0.10 -0.12 -0.04 3.06 3.15 3kbpA1 TYR 263 HB3 0.13 0.05 0.11 -0.04 2.98 3.23 3kbpA1 TYR 263 HD2 0.16 0.17 -0.19 -0.04 7.15 7.25 3kbpA1 TYR 263 HE2 0.14 0.05 -0.03 -0.04 6.85 6.97 3kbpA1 THR 264 H 0.35 0.68 -0.16 -0.55 8.28 8.60 3kbpA1 THR 264 HA 0.28 -0.04 0.25 -0.75 4.39 4.12 3kbpA1 THR 264 HB 0.25 0.04 0.04 -0.04 4.32 4.61 3kbpA1 THR 264 HG23 0.16 -0.01 -0.13 -0.04 1.22 1.20 3kbpA1 TRP 265 H 0.36 0.68 -0.15 -0.55 7.97 8.32 3kbpA1 TRP 265 HA 0.09 -0.00 0.40 -0.75 4.62 4.36 3kbpA1 TRP 265 HB2 0.31 -0.02 0.08 -0.04 3.23 3.56 3kbpA1 TRP 265 HB3 0.06 0.06 0.17 -0.04 3.23 3.49 3kbpA1 TRP 265 HD1 0.20 0.11 -0.23 -0.04 7.22 7.25 3kbpA1 TRP 265 HE1 0.17 -0.26 -0.07 -0.04 10.20 10.00 3kbpA1 TRP 265 HE3 -0.02 0.03 -0.09 -0.04 7.59 7.47 3kbpA1 TRP 265 HZ2 0.18 -0.03 -0.12 -0.04 7.44 7.43 3kbpA1 TRP 265 HZ3 0.07 0.01 -0.11 -0.04 7.13 7.07 3kbpA1 TRP 265 HH2 0.11 0.13 -0.31 -0.04 7.19 7.08 3kbpA1 LEU 266 H 0.27 0.65 0.01 -0.55 8.37 8.75 3kbpA1 LEU 266 HA -0.44 -0.04 0.20 -0.75 4.35 3.31 3kbpA1 LEU 266 HB2 0.02 -0.05 0.05 -0.04 1.64 1.62 3kbpA1 LEU 266 HB3 -0.06 0.09 0.06 -0.04 1.64 1.69 3kbpA1 LEU 266 HG 0.01 0.03 -0.29 -0.04 1.64 1.35 3kbpA1 LEU 266 HD13 -0.06 -0.01 -0.04 -0.04 0.93 0.78 3kbpA1 LEU 266 HD23 -0.99 -0.02 -0.09 -0.04 0.89 -0.25 3kbpA1 LYS 267 H -0.14 0.49 -0.28 -0.55 8.42 7.93 3kbpA1 LYS 267 HA -0.98 0.01 0.41 -0.75 4.32 3.01 3kbpA1 LYS 267 HB2 -0.56 0.02 0.10 -0.04 1.87 1.39 3kbpA1 LYS 267 HB3 -0.27 0.07 0.17 -0.04 1.79 1.72 3kbpA1 LYS 267 HG2 -0.45 0.01 -0.13 -0.04 1.46 0.84 3kbpA1 LYS 267 HG3 -1.11 -0.02 0.02 -0.04 1.46 0.30 3kbpA1 LYS 267 HD2 -0.12 -0.03 -0.02 -0.04 1.69 1.48 3kbpA1 LYS 267 HD3 -0.10 0.01 -0.01 -0.04 1.68 1.54 3kbpA1 LYS 267 HE2 -0.14 0.01 -0.03 -0.04 2.99 2.78 3kbpA1 LYS 267 HE3 -0.21 -0.00 -0.02 -0.04 2.99 2.72 3kbpA1 LYS 268 H -0.25 0.44 0.03 -0.55 8.42 8.09 3kbpA1 LYS 268 HA -0.23 -0.01 0.31 -0.75 4.32 3.64 3kbpA1 LYS 268 HB2 -0.12 0.11 0.18 -0.04 1.87 2.00 3kbpA1 LYS 268 HB3 -0.23 0.02 0.02 -0.04 1.79 1.56 3kbpA1 LYS 268 HG2 -0.06 -0.01 -0.03 -0.04 1.46 1.32 3kbpA1 LYS 268 HG3 -0.11 -0.01 0.03 -0.04 1.46 1.33 3kbpA1 LYS 268 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.59 3kbpA1 LYS 268 HD3 -0.07 -0.03 0.02 -0.04 1.68 1.56 3kbpA1 LYS 268 HE2 0.01 0.11 -0.00 -0.04 2.99 3.07 3kbpA1 LYS 268 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.94 3kbpA1 GLU 269 H -0.62 0.67 -0.17 -0.55 8.60 7.93 3kbpA1 GLU 269 HA -0.42 -0.00 0.38 -0.75 4.29 3.49 3kbpA1 GLU 269 HB2 -1.66 -0.07 -0.04 -0.04 2.09 0.28 3kbpA1 GLU 269 HB3 -1.07 0.08 -0.02 -0.04 1.99 0.94 3kbpA1 GLU 269 HG2 -0.75 -0.05 -0.16 -0.04 2.34 1.34 3kbpA1 GLU 269 HG3 -0.39 0.05 -0.40 -0.04 2.34 1.56 3kbpA1 LEU 270 H -0.52 0.63 -0.17 -0.55 8.37 7.77 3kbpA1 LEU 270 HA -0.48 -0.01 0.40 -0.75 4.35 3.50 3kbpA1 LEU 270 HB2 -0.75 0.20 0.21 -0.04 1.64 1.26 3kbpA1 LEU 270 HB3 -1.55 -0.03 0.01 -0.04 1.64 0.02 3kbpA1 LEU 270 HG -0.33 0.04 0.04 -0.04 1.64 1.35 3kbpA1 LEU 270 HD13 -0.15 -0.03 -0.09 -0.04 0.93 0.63 3kbpA1 LEU 270 HD23 -0.28 -0.01 -0.04 -0.04 0.89 0.52 3kbpA1 ARG 271 H -0.38 0.32 -0.32 -0.55 8.46 7.53 3kbpA1 ARG 271 HA -0.05 0.04 0.42 -0.75 4.34 4.00 3kbpA1 ARG 271 HB2 -0.16 0.17 0.09 -0.04 1.90 1.96 3kbpA1 ARG 271 HB3 -0.08 -0.07 0.05 -0.04 1.80 1.66 3kbpA1 ARG 271 HG2 -0.02 -0.03 0.01 -0.04 1.67 1.58 3kbpA1 ARG 271 HG3 -0.22 0.10 -0.00 -0.04 1.67 1.51 3kbpA1 ARG 271 HD2 -0.11 0.00 -0.01 -0.04 3.22 3.06 3kbpA1 ARG 271 HD3 -0.07 -0.03 -0.01 -0.04 3.22 3.07 3kbpA1 LYS 272 H -0.23 0.39 -0.35 -0.55 8.42 7.67 3kbpA1 LYS 272 HA -0.07 0.08 0.66 -0.75 4.32 4.24 3kbpA1 LYS 272 HB2 -0.10 0.07 0.08 -0.04 1.87 1.88 3kbpA1 LYS 272 HB3 -0.02 -0.10 0.13 -0.04 1.79 1.76 3kbpA1 LYS 272 HG2 -0.08 -0.03 -0.07 -0.04 1.46 1.23 3kbpA1 LYS 272 HG3 -0.16 0.14 -0.04 -0.04 1.46 1.35 3kbpA1 LYS 272 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 3kbpA1 LYS 272 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.57 3kbpA1 LYS 272 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 3kbpA1 LYS 272 HE3 -0.07 -0.00 -0.12 -0.04 2.99 2.75 3kbpA1 VAL 273 H -0.21 0.36 -0.44 -0.55 8.24 7.40 3kbpA1 VAL 273 HA -0.26 -0.01 0.38 -0.75 4.13 3.48 3kbpA1 VAL 273 HB -0.18 0.10 0.09 -0.04 2.12 2.09 3kbpA1 VAL 273 HG13 -0.25 -0.04 -0.20 -0.04 0.97 0.44 3kbpA1 VAL 273 HG23 -0.59 0.01 0.00 -0.04 0.95 0.33 3kbpA1 LYS 274 H 0.02 0.16 0.11 -0.55 8.42 8.15 3kbpA1 LYS 274 HA -0.02 0.24 0.96 -0.75 4.32 4.74 3kbpA1 LYS 274 HB2 0.05 0.02 0.17 -0.04 1.87 2.08 3kbpA1 LYS 274 HB3 0.04 -0.18 0.03 -0.04 1.79 1.64 3kbpA1 LYS 274 HG2 0.01 -0.01 -0.03 -0.04 1.46 1.38 3kbpA1 LYS 274 HG3 0.01 0.18 -0.25 -0.04 1.46 1.36 3kbpA1 LYS 274 HD2 0.02 0.00 -0.03 -0.04 1.69 1.64 3kbpA1 LYS 274 HD3 0.04 0.04 -0.02 -0.04 1.68 1.70 3kbpA1 LYS 274 HE2 0.05 -0.08 -0.03 -0.04 2.99 2.89 3kbpA1 LYS 274 HE3 0.04 -0.02 -0.05 -0.04 2.99 2.92 3kbpA1 ARG 275 H -0.11 0.29 0.03 -0.55 8.46 8.11 3kbpA1 ARG 275 HA -0.01 0.37 0.07 -0.75 4.34 4.01 3kbpA1 ARG 275 HB2 -0.75 -0.04 0.01 -0.04 1.90 1.08 3kbpA1 ARG 275 HB3 -0.50 0.02 0.03 -0.04 1.80 1.31 3kbpA1 ARG 275 HG2 -0.13 -0.06 -0.03 -0.04 1.67 1.40 3kbpA1 ARG 275 HG3 -0.26 0.05 0.02 -0.04 1.67 1.44 3kbpA1 ARG 275 HD2 -0.09 0.10 0.12 -0.04 3.22 3.31 3kbpA1 ARG 275 HD3 -0.04 0.03 -0.09 -0.04 3.22 3.09 3kbpA1 SER 276 H 0.02 0.05 -0.37 -0.55 8.46 7.62 3kbpA1 SER 276 HA 0.61 0.10 0.45 -0.75 4.49 4.90 3kbpA1 SER 276 HB2 0.15 0.01 -0.07 -0.04 3.95 4.00 3kbpA1 SER 276 HB3 0.19 0.01 0.05 -0.04 3.93 4.14 3kbpA1 GLU 277 H 0.09 0.30 -0.41 -0.55 8.60 8.04 3kbpA1 GLU 277 HA 0.06 0.07 0.71 -0.75 4.29 4.38 3kbpA1 GLU 277 HB2 0.06 -0.09 -0.04 -0.04 2.09 1.98 3kbpA1 GLU 277 HB3 0.08 0.11 0.11 -0.04 1.99 2.25 3kbpA1 GLU 277 HG2 0.07 0.05 -0.28 -0.04 2.34 2.14 3kbpA1 GLU 277 HG3 0.05 -0.03 -0.05 -0.04 2.34 2.27 3kbpA1 THR 278 H 0.10 0.60 0.04 -0.55 8.28 8.47 3kbpA1 THR 278 HA 0.13 0.29 0.90 -0.75 4.39 4.96 3kbpA1 THR 278 HB 0.20 -0.01 -0.22 -0.04 4.32 4.25 3kbpA1 THR 278 HG23 0.12 -0.02 -0.35 -0.04 1.22 0.93 3kbpA1 PRO 279 HA 0.15 0.04 0.54 -0.51 4.44 4.65 3kbpA1 PRO 279 HB2 -0.50 -0.04 0.13 -0.04 2.28 1.84 3kbpA1 PRO 279 HB3 -0.18 -0.01 0.23 -0.04 2.02 2.02 3kbpA1 PRO 279 HG2 0.16 -0.12 0.17 -0.04 2.03 2.20 3kbpA1 PRO 279 HG3 -0.01 0.38 0.27 -0.04 2.03 2.63 3kbpA1 PRO 279 HD2 0.13 0.26 0.29 -0.04 3.68 4.31 3kbpA1 PRO 279 HD3 0.02 0.02 -0.10 -0.04 3.65 3.55 3kbpA1 TRP 280 H 0.30 0.41 -0.12 -0.55 7.97 8.01 3kbpA1 TRP 280 HA 0.18 0.07 0.77 -0.75 4.62 4.88 3kbpA1 TRP 280 HB2 0.18 0.00 0.00 -0.04 3.23 3.38 3kbpA1 TRP 280 HB3 0.19 -0.07 -0.14 -0.04 3.23 3.17 3kbpA1 TRP 280 HD1 0.19 0.08 -0.10 -0.04 7.22 7.35 3kbpA1 TRP 280 HE1 0.17 0.41 0.04 -0.04 10.20 10.77 3kbpA1 TRP 280 HE3 0.24 -0.03 -0.08 -0.04 7.59 7.68 3kbpA1 TRP 280 HZ2 0.26 -0.10 -0.76 -0.04 7.44 6.80 3kbpA1 TRP 280 HZ3 0.33 0.00 -0.22 -0.04 7.13 7.21 3kbpA1 TRP 280 HH2 0.33 0.15 -0.48 -0.04 7.19 7.15 3kbpA1 LEU 281 H 0.24 0.17 0.27 -0.55 8.37 8.50 3kbpA1 LEU 281 HA 0.13 0.23 0.87 -0.75 4.35 4.83 3kbpA1 LEU 281 HB2 0.03 0.11 0.02 -0.04 1.64 1.76 3kbpA1 LEU 281 HB3 0.05 -0.09 0.30 -0.04 1.64 1.86 3kbpA1 LEU 281 HG -0.04 -0.10 -0.22 -0.04 1.64 1.24 3kbpA1 LEU 281 HD13 -0.08 0.04 -0.04 -0.04 0.93 0.81 3kbpA1 LEU 281 HD23 -0.00 0.01 -0.13 -0.04 0.89 0.73 3kbpA1 ILE 282 H 0.04 0.66 0.40 -0.55 8.25 8.80 3kbpA1 ILE 282 HA -0.14 0.17 0.99 -0.75 4.18 4.46 3kbpA1 ILE 282 HB -0.12 -0.01 0.04 -0.04 1.89 1.75 3kbpA1 ILE 282 HG12 -0.26 -0.02 -0.19 -0.04 1.49 0.97 3kbpA1 ILE 282 HG13 -0.01 0.01 -0.28 -0.04 1.21 0.90 3kbpA1 ILE 282 HG23 -0.07 -0.01 -0.20 -0.04 0.93 0.60 3kbpA1 ILE 282 HD13 -0.40 -0.00 -0.13 -0.04 0.88 0.30 3kbpA1 VAL 283 H -0.21 0.48 0.39 -0.55 8.24 8.36 3kbpA1 VAL 283 HA -0.08 0.31 1.15 -0.75 4.13 4.75 3kbpA1 VAL 283 HB -0.42 0.01 0.14 -0.04 2.12 1.81 3kbpA1 VAL 283 HG13 -0.17 -0.03 -0.24 -0.04 0.97 0.49 3kbpA1 VAL 283 HG23 -0.31 -0.00 -0.13 -0.04 0.95 0.46 3kbpA1 LEU 284 H -0.01 0.66 0.45 -0.55 8.37 8.92 3kbpA1 LEU 284 HA 0.06 0.25 1.00 -0.75 4.35 4.91 3kbpA1 LEU 284 HB2 0.02 -0.04 0.04 -0.04 1.64 1.63 3kbpA1 LEU 284 HB3 0.07 -0.03 -0.09 -0.04 1.64 1.54 3kbpA1 LEU 284 HG -0.02 0.03 -0.30 -0.04 1.64 1.31 3kbpA1 LEU 284 HD13 -0.02 -0.00 -0.22 -0.04 0.93 0.65 3kbpA1 LEU 284 HD23 0.04 0.03 -0.15 -0.04 0.89 0.76 3kbpA1 MET 285 H 0.09 0.62 0.30 -0.55 8.47 8.92 3kbpA1 MET 285 HA 0.11 0.08 0.42 -0.75 4.52 4.37 3kbpA1 MET 285 HB2 0.05 -0.14 0.00 -0.04 2.15 2.02 3kbpA1 MET 285 HB3 0.09 0.12 -0.08 -0.04 2.03 2.12 3kbpA1 MET 285 HG2 0.05 0.08 -0.32 -0.04 2.63 2.40 3kbpA1 MET 285 HG3 0.04 -0.01 -0.42 -0.04 2.56 2.13 3kbpA1 MET 285 HE3 0.23 0.01 -0.21 -0.04 2.10 2.09 3kbpA1 HIS 286 H 0.15 0.01 0.11 -0.55 8.41 8.14 3kbpA1 HIS 286 HA 0.09 0.28 0.80 -0.75 4.63 5.05 3kbpA1 HIS 286 HB2 0.13 0.17 0.08 -0.04 3.26 3.60 3kbpA1 HIS 286 HB3 0.07 -0.13 0.21 -0.04 3.20 3.31 3kbpA1 HIS 286 HD2 -0.21 0.06 -0.03 -0.04 6.97 6.75 3kbpA1 HIS 286 HE1 0.28 0.07 -0.11 -0.04 7.75 7.94 3kbpA1 SER 287 H -0.07 -0.01 0.07 -0.55 8.46 7.91 3kbpA1 SER 287 HA -0.17 0.15 0.52 -0.75 4.49 4.23 3kbpA1 SER 287 HB2 -0.29 -0.10 0.07 -0.04 3.95 3.59 3kbpA1 SER 287 HB3 -0.18 0.00 -0.04 -0.04 3.93 3.67 3kbpA1 PRO 288 HA 0.00 0.06 0.36 -0.51 4.44 4.35 3kbpA1 PRO 288 HB2 0.01 0.13 -0.21 -0.04 2.28 2.16 3kbpA1 PRO 288 HB3 0.01 0.07 -0.02 -0.04 2.02 2.04 3kbpA1 PRO 288 HG2 0.00 -0.05 -0.03 -0.04 2.03 1.91 3kbpA1 PRO 288 HG3 0.01 0.07 0.01 -0.04 2.03 2.08 3kbpA1 PRO 288 HD2 0.03 -0.03 0.20 -0.04 3.68 3.83 3kbpA1 PRO 288 HD3 -0.03 0.55 0.29 -0.04 3.65 4.41 3kbpA1 LEU 289 H -0.00 0.19 0.00 -0.55 8.37 8.01 3kbpA1 LEU 289 HA -0.25 0.01 0.36 -0.75 4.35 3.71 3kbpA1 LEU 289 HB2 -0.16 0.03 -0.02 -0.04 1.64 1.45 3kbpA1 LEU 289 HB3 -0.36 0.01 -0.09 -0.04 1.64 1.16 3kbpA1 LEU 289 HG 0.06 0.00 -0.06 -0.04 1.64 1.60 3kbpA1 LEU 289 HD13 0.30 0.01 -0.11 -0.04 0.93 1.09 3kbpA1 LEU 289 HD23 -0.16 -0.03 -0.19 -0.04 0.89 0.46 3kbpA1 TYR 290 H -0.14 0.15 -0.16 -0.55 8.29 7.59 3kbpA1 TYR 290 HA -0.35 0.13 0.66 -0.75 4.56 4.25 3kbpA1 TYR 290 HB2 -0.42 -0.01 0.03 -0.04 3.06 2.62 3kbpA1 TYR 290 HB3 -0.28 0.02 -0.13 -0.04 2.98 2.55 3kbpA1 TYR 290 HD2 -1.64 -0.04 -0.11 -0.04 7.15 5.32 3kbpA1 TYR 290 HE2 -0.47 -0.00 -0.13 -0.04 6.85 6.22 3kbpA1 ASN 291 H 0.01 0.25 -0.04 -0.55 8.53 8.21 3kbpA1 ASN 291 HA 0.18 0.13 0.58 -0.75 4.76 4.89 3kbpA1 ASN 291 HB2 0.06 0.07 -0.34 -0.04 2.88 2.63 3kbpA1 ASN 291 HB3 0.09 -0.07 -0.07 -0.04 2.79 2.70 3kbpA1 ASN 291 HD21 0.15 0.00 -0.13 -0.04 7.03 7.01 3kbpA1 ASN 291 HD22 0.17 0.07 -0.03 -0.04 7.74 7.91 3kbpA1 SER 292 H 0.26 0.17 -0.02 -0.55 8.46 8.33 3kbpA1 SER 292 HA 0.27 0.27 0.86 -0.75 4.49 5.13 3kbpA1 SER 292 HB2 -0.10 0.06 0.16 -0.04 3.95 4.04 3kbpA1 SER 292 HB3 0.10 -0.00 -0.05 -0.04 3.93 3.93 3kbpA1 TYR 293 H 0.40 0.06 -0.23 -0.55 8.29 7.96 3kbpA1 TYR 293 HA -0.04 0.08 0.87 -0.75 4.56 4.71 3kbpA1 TYR 293 HB2 0.05 0.03 -0.12 -0.04 3.06 2.98 3kbpA1 TYR 293 HB3 0.02 -0.06 -0.04 -0.04 2.98 2.86 3kbpA1 TYR 293 HD2 -0.01 -0.10 -0.27 -0.04 7.15 6.73 3kbpA1 TYR 293 HE2 -0.09 0.09 -0.16 -0.04 6.85 6.66 3kbpA1 ASN 294 H 0.10 0.68 0.14 -0.55 8.53 8.91 3kbpA1 ASN 294 HA -0.01 0.12 0.25 -0.75 4.76 4.36 3kbpA1 ASN 294 HB2 0.03 -0.00 -0.00 -0.04 2.88 2.86 3kbpA1 ASN 294 HB3 0.02 -0.01 -0.11 -0.04 2.79 2.65 3kbpA1 ASN 294 HD21 -0.13 0.03 -0.16 -0.04 7.03 6.73 3kbpA1 ASN 294 HD22 -0.08 0.00 -0.08 -0.04 7.74 7.54 3kbpA1 HIS 295 H 0.18 0.10 -0.06 -0.55 8.41 8.09 3kbpA1 HIS 295 HA -0.12 0.03 0.46 -0.75 4.63 4.25 3kbpA1 HIS 295 HB2 -0.10 -0.03 0.10 -0.04 3.26 3.19 3kbpA1 HIS 295 HB3 -0.14 -0.00 0.04 -0.04 3.20 3.05 3kbpA1 HIS 295 HD2 -0.32 -0.01 0.04 -0.04 6.97 6.64 3kbpA1 HIS 295 HE1 -0.32 -0.01 0.00 -0.04 7.75 7.37 3kbpA1 HIS 296 H -0.21 0.13 0.18 -0.55 8.41 7.96 3kbpA1 HIS 296 HA -0.08 0.01 0.29 -0.75 4.63 4.10 3kbpA1 HIS 296 HB2 -0.20 0.29 0.11 -0.04 3.26 3.42 3kbpA1 HIS 296 HB3 -0.04 -0.12 0.15 -0.04 3.20 3.15 3kbpA1 HIS 296 HD2 -0.80 0.22 -0.06 -0.04 6.97 6.28 3kbpA1 HIS 296 HE1 -0.18 -0.02 0.00 -0.04 7.75 7.51 3kbpA1 PHE 297 H 0.22 0.41 -0.45 -0.55 8.34 7.97 3kbpA1 PHE 297 HA 0.04 0.03 0.27 -0.75 4.62 4.21 3kbpA1 PHE 297 HB2 0.05 0.25 0.13 -0.04 3.15 3.54 3kbpA1 PHE 297 HB3 0.02 -0.06 0.11 -0.04 3.06 3.09 3kbpA1 PHE 297 HD2 0.03 0.06 -0.02 -0.04 7.28 7.32 3kbpA1 PHE 297 HE2 0.05 0.00 -0.01 -0.04 7.38 7.38 3kbpA1 PHE 297 HZ 0.03 -0.01 -0.03 -0.04 7.32 7.27 3kbpA1 MET 298 H -0.42 0.16 0.17 -0.55 8.47 7.83 3kbpA1 MET 298 HA -0.45 0.01 0.30 -0.75 4.52 3.62 3kbpA1 MET 298 HB2 -0.44 0.21 -0.15 -0.04 2.15 1.73 3kbpA1 MET 298 HB3 -0.35 -0.06 0.19 -0.04 2.03 1.76 3kbpA1 MET 298 HG2 -0.91 0.01 0.01 -0.04 2.63 1.71 3kbpA1 MET 298 HG3 -2.32 0.01 -0.19 -0.04 2.56 0.02 3kbpA1 MET 298 HE3 -0.04 0.01 -0.05 -0.04 2.10 1.98 3kbpA1 GLU 299 H -0.09 0.44 -0.10 -0.55 8.60 8.31 3kbpA1 GLU 299 HA -0.06 0.12 0.50 -0.75 4.29 4.09 3kbpA1 GLU 299 HB2 0.01 0.04 0.11 -0.04 2.09 2.21 3kbpA1 GLU 299 HB3 0.00 -0.06 0.03 -0.04 1.99 1.93 3kbpA1 GLU 299 HG2 0.05 0.00 -0.04 -0.04 2.34 2.31 3kbpA1 GLU 299 HG3 0.06 0.15 -0.18 -0.04 2.34 2.33 3kbpA1 GLY 300 H -0.13 0.23 -0.07 -0.55 8.43 7.90 3kbpA1 GLY 300 HA2 -0.17 -0.03 0.05 -0.51 4.01 3.34 3kbpA1 GLY 300 HA3 -0.19 0.25 0.05 -0.51 4.01 3.61 3kbpA1 GLU 301 H -0.22 0.20 -1.02 -0.55 8.60 7.01 3kbpA1 GLU 301 HA -0.28 0.04 0.30 -0.75 4.29 3.60 3kbpA1 GLU 301 HB2 -0.18 0.16 0.10 -0.04 2.09 2.12 3kbpA1 GLU 301 HB3 -0.19 -0.03 -0.02 -0.04 1.99 1.72 3kbpA1 GLU 301 HG2 -0.29 -0.06 0.02 -0.04 2.34 1.97 3kbpA1 GLU 301 HG3 -0.23 0.02 0.05 -0.04 2.34 2.14 3kbpA1 ALA 302 H -0.15 0.30 -0.11 -0.55 8.40 7.90 3kbpA1 ALA 302 HA -0.15 0.06 0.35 -0.75 4.34 3.84 3kbpA1 ALA 302 HB3 -0.03 0.01 0.10 -0.04 1.41 1.45 3kbpA1 MET 303 H -0.34 0.15 -0.09 -0.55 8.47 7.65 3kbpA1 MET 303 HA -1.18 0.03 0.20 -0.75 4.52 2.81 3kbpA1 MET 303 HB2 -0.99 -0.00 0.05 -0.04 2.15 1.16 3kbpA1 MET 303 HB3 -0.39 0.07 -0.01 -0.04 2.03 1.65 3kbpA1 MET 303 HG2 -0.23 0.02 -0.20 -0.04 2.63 2.17 3kbpA1 MET 303 HG3 -0.84 -0.04 0.07 -0.04 2.56 1.71 3kbpA1 MET 303 HE3 -0.04 -0.01 -0.11 -0.04 2.10 1.90 3kbpA1 ARG 304 H -0.33 0.51 -0.64 -0.55 8.46 7.45 3kbpA1 ARG 304 HA -0.27 -0.06 0.47 -0.75 4.34 3.73 3kbpA1 ARG 304 HB2 -0.32 0.13 -0.02 -0.04 1.90 1.65 3kbpA1 ARG 304 HB3 -0.29 0.09 0.10 -0.04 1.80 1.66 3kbpA1 ARG 304 HG2 -0.24 -0.11 -0.03 -0.04 1.67 1.24 3kbpA1 ARG 304 HG3 -0.34 -0.07 -0.04 -0.04 1.67 1.17 3kbpA1 ARG 304 HD2 -0.83 -0.03 -0.14 -0.04 3.22 2.18 3kbpA1 ARG 304 HD3 -0.56 0.08 -0.08 -0.04 3.22 2.62 3kbpA1 THR 305 H -0.28 0.77 0.17 -0.55 8.28 8.40 3kbpA1 THR 305 HA -0.19 -0.02 0.26 -0.75 4.39 3.69 3kbpA1 THR 305 HB -0.12 -0.07 0.13 -0.04 4.32 4.22 3kbpA1 THR 305 HG23 -0.17 0.11 0.09 -0.04 1.22 1.21 3kbpA1 LYS 306 H -0.52 0.12 -1.09 -0.55 8.42 6.38 3kbpA1 LYS 306 HA -0.41 0.17 0.97 -0.75 4.32 4.29 3kbpA1 LYS 306 HB2 -0.78 0.01 -0.03 -0.04 1.87 1.03 3kbpA1 LYS 306 HB3 -1.57 0.00 -0.04 -0.04 1.79 0.14 3kbpA1 LYS 306 HG2 -0.26 -0.00 -0.09 -0.04 1.46 1.07 3kbpA1 LYS 306 HG3 -0.22 -0.01 0.02 -0.04 1.46 1.22 3kbpA1 LYS 306 HD2 -0.22 0.16 -0.30 -0.04 1.69 1.29 3kbpA1 LYS 306 HD3 -0.19 -0.03 -0.17 -0.04 1.68 1.24 3kbpA1 LYS 306 HE2 -0.06 0.01 0.01 -0.04 2.99 2.91 3kbpA1 LYS 306 HE3 -0.08 -0.01 -0.03 -0.04 2.99 2.82 3kbpA1 PHE 307 H -0.63 0.52 0.21 -0.55 8.34 7.89 3kbpA1 PHE 307 HA -1.34 0.25 1.14 -0.75 4.62 3.93 3kbpA1 PHE 307 HB2 -0.70 0.08 0.08 -0.04 3.15 2.56 3kbpA1 PHE 307 HB3 -1.19 -0.03 0.04 -0.04 3.06 1.84 3kbpA1 PHE 307 HD2 -1.07 0.10 -0.20 -0.04 7.28 6.07 3kbpA1 PHE 307 HE2 -0.51 -0.02 -0.09 -0.04 7.38 6.71 3kbpA1 PHE 307 HZ -0.06 -0.07 -0.10 -0.04 7.32 7.06 3kbpA1 GLU 308 H -0.33 0.56 0.14 -0.55 8.60 8.42 3kbpA1 GLU 308 HA -0.10 0.04 0.27 -0.75 4.29 3.75 3kbpA1 GLU 308 HB2 -0.07 0.03 0.09 -0.04 2.09 2.10 3kbpA1 GLU 308 HB3 -0.08 0.02 0.04 -0.04 1.99 1.93 3kbpA1 GLU 308 HG2 0.10 -0.06 -0.29 -0.04 2.34 2.05 3kbpA1 GLU 308 HG3 0.25 0.03 -0.03 -0.04 2.34 2.55 3kbpA1 ALA 309 H -0.09 0.20 -0.17 -0.55 8.40 7.79 3kbpA1 ALA 309 HA 0.10 0.01 0.38 -0.75 4.34 4.07 3kbpA1 ALA 309 HB3 0.12 0.03 0.03 -0.04 1.41 1.55 3kbpA1 TRP 310 H 0.10 0.17 -0.30 -0.55 7.97 7.39 3kbpA1 TRP 310 HA 0.14 0.02 0.33 -0.75 4.62 4.35 3kbpA1 TRP 310 HB2 -0.27 0.16 0.13 -0.04 3.23 3.22 3kbpA1 TRP 310 HB3 -0.06 0.01 -0.01 -0.04 3.23 3.14 3kbpA1 TRP 310 HD1 0.01 -0.14 -0.08 -0.04 7.22 6.97 3kbpA1 TRP 310 HE1 0.02 -0.03 0.01 -0.04 10.20 10.15 3kbpA1 TRP 310 HE3 -0.46 0.02 -0.11 -0.04 7.59 7.00 3kbpA1 TRP 310 HZ2 -0.18 -0.05 -0.00 -0.04 7.44 7.17 3kbpA1 TRP 310 HZ3 -0.60 -0.05 -0.11 -0.04 7.13 6.34 3kbpA1 TRP 310 HH2 -1.31 -0.03 -0.03 -0.04 7.19 5.78 3kbpA1 PHE 311 H 0.01 0.42 -0.13 -0.55 8.34 8.09 3kbpA1 PHE 311 HA 0.13 0.01 0.34 -0.75 4.62 4.34 3kbpA1 PHE 311 HB2 0.13 0.11 0.12 -0.04 3.15 3.48 3kbpA1 PHE 311 HB3 0.04 0.00 -0.03 -0.04 3.06 3.04 3kbpA1 PHE 311 HD2 0.13 -0.01 -0.12 -0.04 7.28 7.24 3kbpA1 PHE 311 HE2 0.02 -0.04 -0.13 -0.04 7.38 7.19 3kbpA1 PHE 311 HZ 0.01 -0.05 -0.12 -0.04 7.32 7.12 3kbpA1 VAL 312 H 0.25 0.50 -0.10 -0.55 8.24 8.34 3kbpA1 VAL 312 HA 0.14 0.18 0.33 -0.75 4.13 4.02 3kbpA1 VAL 312 HB 0.11 0.04 0.09 -0.04 2.12 2.31 3kbpA1 VAL 312 HG13 0.07 -0.03 -0.24 -0.04 0.97 0.73 3kbpA1 VAL 312 HG23 0.16 0.07 -0.04 -0.04 0.95 1.10 3kbpA1 LYS 313 H 0.16 0.82 0.04 -0.55 8.42 8.88 3kbpA1 LYS 313 HA -0.04 -0.04 0.37 -0.75 4.32 3.87 3kbpA1 LYS 313 HB2 0.03 -0.11 0.08 -0.04 1.87 1.82 3kbpA1 LYS 313 HB3 0.14 0.07 0.17 -0.04 1.79 2.12 3kbpA1 LYS 313 HG2 -0.76 0.07 -0.26 -0.04 1.46 0.47 3kbpA1 LYS 313 HG3 -0.28 -0.04 0.02 -0.04 1.46 1.13 3kbpA1 LYS 313 HD2 -0.07 -0.06 -0.03 -0.04 1.69 1.49 3kbpA1 LYS 313 HD3 -0.04 -0.03 -0.05 -0.04 1.68 1.51 3kbpA1 LYS 313 HE2 -0.14 -0.06 -0.03 -0.04 2.99 2.72 3kbpA1 LYS 313 HE3 -0.39 0.04 -0.06 -0.04 2.99 2.54 3kbpA1 TYR 314 H 0.31 0.54 -0.21 -0.55 8.29 8.38 3kbpA1 TYR 314 HA -0.01 0.10 0.67 -0.75 4.56 4.58 3kbpA1 TYR 314 HB2 0.05 0.00 0.04 -0.04 3.06 3.11 3kbpA1 TYR 314 HB3 -0.03 -0.03 0.11 -0.04 2.98 3.00 3kbpA1 TYR 314 HD2 -0.03 0.20 0.05 -0.04 7.15 7.33 3kbpA1 TYR 314 HE2 -0.21 -0.04 -0.08 -0.04 6.85 6.49 3kbpA1 LYS 315 H 0.10 0.34 -0.47 -0.55 8.42 7.84 3kbpA1 LYS 315 HA 0.07 0.32 0.39 -0.75 4.32 4.34 3kbpA1 LYS 315 HB2 0.05 0.06 -0.14 -0.04 1.87 1.80 3kbpA1 LYS 315 HB3 0.04 -0.10 0.11 -0.04 1.79 1.79 3kbpA1 LYS 315 HG2 0.01 0.08 0.09 -0.04 1.46 1.60 3kbpA1 LYS 315 HG3 -0.02 0.03 -0.18 -0.04 1.46 1.24 3kbpA1 LYS 315 HD2 -0.06 -0.06 -0.05 -0.04 1.69 1.49 3kbpA1 LYS 315 HD3 -0.03 0.12 0.05 -0.04 1.68 1.78 3kbpA1 LYS 315 HE2 -0.05 -0.06 0.04 -0.04 2.99 2.87 3kbpA1 LYS 315 HE3 -0.09 -0.05 0.02 -0.04 2.99 2.83 3kbpA1 VAL 316 H 0.10 0.34 -0.00 -0.55 8.24 8.12 3kbpA1 VAL 316 HA 0.02 0.03 0.38 -0.75 4.13 3.80 3kbpA1 VAL 316 HB -0.12 -0.01 -0.00 -0.04 2.12 1.95 3kbpA1 VAL 316 HG13 0.01 0.03 0.04 -0.04 0.97 1.00 3kbpA1 VAL 316 HG23 -0.30 -0.03 -0.23 -0.04 0.95 0.34 3kbpA1 ASP 317 H 0.07 0.30 0.40 -0.55 8.40 8.62 3kbpA1 ASP 317 HA 0.15 0.15 0.70 -0.75 4.63 4.88 3kbpA1 ASP 317 HB2 0.30 -0.01 0.19 -0.04 2.71 3.14 3kbpA1 ASP 317 HB3 0.49 -0.06 -0.03 -0.04 2.70 3.06 3kbpA1 VAL 318 H -0.15 0.27 0.23 -0.55 8.24 8.03 3kbpA1 VAL 318 HA -0.29 0.26 1.00 -0.75 4.13 4.35 3kbpA1 VAL 318 HB -0.92 -0.07 -0.19 -0.04 2.12 0.90 3kbpA1 VAL 318 HG13 -1.06 -0.02 -0.01 -0.04 0.97 -0.17 3kbpA1 VAL 318 HG23 -0.62 0.01 -0.16 -0.04 0.95 0.14 3kbpA1 VAL 319 H -0.60 0.49 0.26 -0.55 8.24 7.84 3kbpA1 VAL 319 HA -0.34 0.26 1.00 -0.75 4.13 4.29 3kbpA1 VAL 319 HB -0.34 -0.07 0.08 -0.04 2.12 1.75 3kbpA1 VAL 319 HG13 -0.04 -0.02 -0.25 -0.04 0.97 0.62 3kbpA1 VAL 319 HG23 -0.52 -0.00 -0.30 -0.04 0.95 0.08 3kbpA1 PHE 320 H -0.02 0.54 0.33 -0.55 8.34 8.64 3kbpA1 PHE 320 HA -0.08 0.32 1.04 -0.75 4.62 5.15 3kbpA1 PHE 320 HB2 -0.11 -0.03 0.10 -0.04 3.15 3.08 3kbpA1 PHE 320 HB3 -0.06 -0.01 0.02 -0.04 3.06 2.97 3kbpA1 PHE 320 HD2 -0.18 0.03 -0.10 -0.04 7.28 6.99 3kbpA1 PHE 320 HE2 -0.59 0.02 -0.12 -0.04 7.38 6.64 3kbpA1 PHE 320 HZ -0.60 0.01 -0.12 -0.04 7.32 6.57 3kbpA1 ALA 321 H 0.12 0.35 0.42 -0.55 8.40 8.73 3kbpA1 ALA 321 HA 0.07 0.61 0.83 -0.75 4.34 5.09 3kbpA1 ALA 321 HB3 0.02 0.02 -0.16 -0.04 1.41 1.24 3kbpA1 GLY 322 H -0.09 0.58 0.27 -0.55 8.43 8.65 3kbpA1 GLY 322 HA2 0.05 0.01 0.72 -0.51 4.01 4.27 3kbpA1 GLY 322 HA3 0.03 -0.02 0.35 -0.51 4.01 3.86 3kbpA1 HIS 323 H 0.04 0.11 0.05 -0.55 8.41 8.06 3kbpA1 HIS 323 HA 0.02 -0.08 0.36 -0.75 4.63 4.17 3kbpA1 HIS 323 HB2 -0.85 -0.02 -0.55 -0.04 3.26 1.80 3kbpA1 HIS 323 HB3 -0.27 0.25 0.15 -0.04 3.20 3.29 3kbpA1 HIS 323 HD2 -0.43 0.07 -0.01 -0.04 6.97 6.56 3kbpA1 HIS 323 HE1 -0.10 -0.03 0.02 -0.04 7.75 7.59 3kbpA1 VAL 324 H 0.01 0.35 -0.69 -0.55 8.24 7.36 3kbpA1 VAL 324 HA -0.05 0.16 0.87 -0.75 4.13 4.36 3kbpA1 VAL 324 HB -0.12 0.00 0.02 -0.04 2.12 1.99 3kbpA1 VAL 324 HG13 -0.38 -0.02 -0.24 -0.04 0.97 0.28 3kbpA1 VAL 324 HG23 0.01 0.02 -0.16 -0.04 0.95 0.78 3kbpA1 HIS 325 H -0.19 0.15 -0.10 -0.55 8.41 7.73 3kbpA1 HIS 325 HA 0.05 0.49 0.37 -0.75 4.63 4.78 3kbpA1 HIS 325 HB2 -0.04 -0.13 0.24 -0.04 3.26 3.29 3kbpA1 HIS 325 HB3 0.03 0.06 0.14 -0.04 3.20 3.39 3kbpA1 HIS 325 HD2 0.16 0.01 -0.19 -0.04 6.97 6.90 3kbpA1 HIS 325 HE1 0.23 -0.05 0.00 -0.04 7.75 7.88 3kbpA1 ALA 326 H 0.01 0.59 0.08 -0.55 8.40 8.53 3kbpA1 ALA 326 HA -0.00 0.07 0.34 -0.75 4.34 3.99 3kbpA1 ALA 326 HB3 -0.37 0.06 -0.03 -0.04 1.41 1.02 3kbpA1 TYR 327 H 0.02 0.62 0.35 -0.55 8.29 8.73 3kbpA1 TYR 327 HA -0.22 0.36 1.12 -0.75 4.56 5.07 3kbpA1 TYR 327 HB2 -0.53 0.00 -0.07 -0.04 3.06 2.42 3kbpA1 TYR 327 HB3 -0.86 0.06 0.16 -0.04 2.98 2.30 3kbpA1 TYR 327 HD2 -0.96 0.03 -0.03 -0.04 7.15 6.16 3kbpA1 TYR 327 HE2 0.20 -0.01 -0.16 -0.04 6.85 6.83 3kbpA1 GLU 328 H -0.72 0.47 0.38 -0.55 8.60 8.18 3kbpA1 GLU 328 HA -0.59 0.23 0.82 -0.75 4.29 4.00 3kbpA1 GLU 328 HB2 0.11 0.04 -0.03 -0.04 2.09 2.17 3kbpA1 GLU 328 HB3 -0.06 -0.06 -0.06 -0.04 1.99 1.77 3kbpA1 GLU 328 HG2 -0.03 0.06 -0.24 -0.04 2.34 2.08 3kbpA1 GLU 328 HG3 -0.12 0.08 0.11 -0.04 2.34 2.37 3kbpA1 ARG 329 H -0.26 0.53 0.42 -0.55 8.46 8.60 3kbpA1 ARG 329 HA -0.14 0.16 0.90 -0.75 4.34 4.52 3kbpA1 ARG 329 HB2 -0.12 -0.03 -0.12 -0.04 1.90 1.59 3kbpA1 ARG 329 HB3 0.06 -0.03 0.01 -0.04 1.80 1.80 3kbpA1 ARG 329 HG2 -0.00 0.13 0.00 -0.04 1.67 1.76 3kbpA1 ARG 329 HG3 -0.02 -0.03 0.02 -0.04 1.67 1.59 3kbpA1 ARG 329 HD2 0.11 -0.01 -0.11 -0.04 3.22 3.17 3kbpA1 ARG 329 HD3 0.28 -0.05 -0.15 -0.04 3.22 3.26 3kbpA1 SER 330 H -0.01 0.22 0.18 -0.55 8.46 8.31 3kbpA1 SER 330 HA 0.03 -0.10 1.32 -0.75 4.49 4.99 3kbpA1 SER 330 HB2 0.09 -0.12 0.18 -0.04 3.95 4.06 3kbpA1 SER 330 HB3 0.01 0.16 0.22 -0.04 3.93 4.28 3kbpA1 GLU 331 H 0.02 0.62 0.33 -0.55 8.60 9.03 3kbpA1 GLU 331 HA -0.01 0.05 0.61 -0.75 4.29 4.19 3kbpA1 GLU 331 HB2 0.01 -0.03 -0.02 -0.04 2.09 2.01 3kbpA1 GLU 331 HB3 0.00 -0.03 0.02 -0.04 1.99 1.94 3kbpA1 GLU 331 HG2 0.01 0.10 -0.17 -0.04 2.34 2.24 3kbpA1 GLU 331 HG3 0.01 0.04 -0.09 -0.04 2.34 2.26 3kbpA1 ARG 332 H -0.01 0.06 0.09 -0.55 8.46 8.05 3kbpA1 ARG 332 HA 0.01 0.25 0.38 -0.75 4.34 4.23 3kbpA1 ARG 332 HB2 0.01 -0.20 0.20 -0.04 1.90 1.87 3kbpA1 ARG 332 HB3 0.02 0.31 0.13 -0.04 1.80 2.22 3kbpA1 ARG 332 HG2 0.01 0.03 -0.18 -0.04 1.67 1.49 3kbpA1 ARG 332 HG3 -0.01 -0.16 0.03 -0.04 1.67 1.50 3kbpA1 ARG 332 HD2 0.04 -0.18 0.08 -0.04 3.22 3.12 3kbpA1 ARG 332 HD3 0.05 0.32 0.04 -0.04 3.22 3.59 3kbpA1 VAL 333 H 0.02 0.38 0.20 -0.55 8.24 8.29 3kbpA1 VAL 333 HA -0.02 0.10 0.83 -0.75 4.13 4.29 3kbpA1 VAL 333 HB -0.27 0.11 -0.01 -0.04 2.12 1.91 3kbpA1 VAL 333 HG13 -0.30 -0.03 -0.23 -0.04 0.97 0.38 3kbpA1 VAL 333 HG23 -0.02 -0.04 -0.41 -0.04 0.95 0.44 3kbpA1 SER 334 H 0.01 0.49 0.23 -0.55 8.46 8.64 3kbpA1 SER 334 HA 0.14 0.21 0.78 -0.75 4.49 4.87 3kbpA1 SER 334 HB2 0.10 0.02 0.04 -0.04 3.95 4.06 3kbpA1 SER 334 HB3 0.07 0.02 -0.09 -0.04 3.93 3.88 3kbpA1 ASN 335 H 0.09 0.19 -0.12 -0.55 8.53 8.14 3kbpA1 ASN 335 HA 0.05 0.13 0.42 -0.75 4.76 4.60 3kbpA1 ASN 335 HB2 0.10 0.11 -0.14 -0.04 2.88 2.91 3kbpA1 ASN 335 HB3 0.05 0.01 -0.05 -0.04 2.79 2.76 3kbpA1 ASN 335 HD21 -0.09 0.03 -0.16 -0.04 7.03 6.77 3kbpA1 ASN 335 HD22 -0.06 0.02 -0.09 -0.04 7.74 7.56 3kbpA1 ILE 336 H 0.05 0.21 0.02 -0.55 8.25 7.98 3kbpA1 ILE 336 HA 0.03 0.31 1.02 -0.75 4.18 4.77 3kbpA1 ILE 336 HB 0.04 0.07 0.19 -0.04 1.89 2.15 3kbpA1 ILE 336 HG12 0.05 -0.11 0.03 -0.04 1.49 1.41 3kbpA1 ILE 336 HG13 0.04 0.08 -0.07 -0.04 1.21 1.22 3kbpA1 ILE 336 HG23 0.05 -0.07 -0.17 -0.04 0.93 0.70 3kbpA1 ILE 336 HD13 0.06 0.02 -0.02 -0.04 0.88 0.90 3kbpA1 ALA 337 H 0.06 0.08 -0.27 -0.55 8.40 7.73 3kbpA1 ALA 337 HA 0.04 0.29 0.95 -0.75 4.34 4.87 3kbpA1 ALA 337 HB3 0.04 0.02 0.01 -0.04 1.41 1.44 3kbpA1 TYR 338 H 0.16 0.04 -0.07 -0.55 8.29 7.87 3kbpA1 TYR 338 HA -0.01 -0.11 0.23 -0.75 4.56 3.91 3kbpA1 TYR 338 HB2 -0.02 0.11 -0.11 -0.04 3.06 3.00 3kbpA1 TYR 338 HB3 -0.03 0.06 -0.00 -0.04 2.98 2.96 3kbpA1 TYR 338 HD2 -0.03 0.01 -0.27 -0.04 7.15 6.83 3kbpA1 TYR 338 HE2 -0.02 0.09 -0.02 -0.04 6.85 6.85 3kbpA1 LYS 339 H -0.47 -0.01 -0.08 -0.55 8.42 7.31 3kbpA1 LYS 339 HA -0.21 0.23 0.69 -0.75 4.32 4.27 3kbpA1 LYS 339 HB2 -0.15 -0.13 0.18 -0.04 1.87 1.72 3kbpA1 LYS 339 HB3 -0.11 0.04 0.15 -0.04 1.79 1.83 3kbpA1 LYS 339 HG2 -0.07 0.14 -0.17 -0.04 1.46 1.33 3kbpA1 LYS 339 HG3 -0.05 -0.03 -0.02 -0.04 1.46 1.31 3kbpA1 LYS 339 HD2 -0.04 0.32 -0.36 -0.04 1.69 1.57 3kbpA1 LYS 339 HD3 -0.01 0.07 -0.18 -0.04 1.68 1.52 3kbpA1 LYS 339 HE2 -0.05 -0.06 0.02 -0.04 2.99 2.86 3kbpA1 LYS 339 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.93 3kbpA1 ILE 340 H -1.97 0.18 -0.14 -0.55 8.25 5.77 3kbpA1 ILE 340 HA -0.86 0.07 0.35 -0.75 4.18 2.99 3kbpA1 ILE 340 HB -0.19 0.01 0.27 -0.04 1.89 1.93 3kbpA1 ILE 340 HG12 -0.23 -0.13 -0.62 -0.04 1.49 0.47 3kbpA1 ILE 340 HG13 -0.10 0.06 -0.12 -0.04 1.21 1.00 3kbpA1 ILE 340 HG23 -0.03 0.02 -0.08 -0.04 0.93 0.79 3kbpA1 ILE 340 HD13 -0.01 0.01 -0.04 -0.04 0.88 0.80 3kbpA1 THR 341 H -0.18 0.42 0.37 -0.55 8.28 8.34 3kbpA1 THR 341 HA -0.03 0.17 0.69 -0.75 4.39 4.47 3kbpA1 THR 341 HB -0.03 0.02 0.14 -0.04 4.32 4.41 3kbpA1 THR 341 HG23 -0.04 0.00 0.04 -0.04 1.22 1.18 3kbpA1 ASP 342 H -0.17 0.08 -0.42 -0.55 8.40 7.33 3kbpA1 ASP 342 HA -0.02 0.26 0.70 -0.75 4.63 4.81 3kbpA1 ASP 342 HB2 -0.02 0.07 0.13 -0.04 2.71 2.84 3kbpA1 ASP 342 HB3 -0.07 0.05 0.04 -0.04 2.70 2.68 3kbpA1 GLY 343 H 0.07 0.21 -0.57 -0.55 8.43 7.59 3kbpA1 GLY 343 HA2 0.14 0.04 0.25 -0.51 4.01 3.93 3kbpA1 GLY 343 HA3 0.06 0.11 0.24 -0.51 4.01 3.92 3kbpA1 LEU 344 H 0.11 0.07 -0.75 -0.55 8.37 7.25 3kbpA1 LEU 344 HA 0.07 0.17 0.50 -0.75 4.35 4.33 3kbpA1 LEU 344 HB2 0.08 -0.02 -0.18 -0.04 1.64 1.48 3kbpA1 LEU 344 HB3 0.06 -0.04 0.03 -0.04 1.64 1.65 3kbpA1 LEU 344 HG 0.03 0.18 -0.02 -0.04 1.64 1.79 3kbpA1 LEU 344 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 3kbpA1 LEU 344 HD23 0.03 0.01 -0.08 -0.04 0.89 0.81 3kbpA1 CYS 345 H 0.08 0.62 -0.49 -0.55 8.50 8.15 3kbpA1 CYS 345 HA -0.02 0.15 0.86 -0.75 4.58 4.82 3kbpA1 CYS 345 HB2 -0.35 0.02 0.11 -0.04 2.97 2.71 3kbpA1 CYS 345 HB3 -0.35 -0.11 -0.15 -0.04 2.97 2.33 3kbpA1 THR 346 H 0.03 0.23 -0.39 -0.55 8.28 7.60 3kbpA1 THR 346 HA 0.03 0.21 0.72 -0.75 4.39 4.59 3kbpA1 THR 346 HB 0.03 -0.05 -0.00 -0.04 4.32 4.26 3kbpA1 THR 346 HG23 0.05 0.02 -0.07 -0.04 1.22 1.19 3kbpA1 PRO 347 HA 0.06 0.23 0.64 -0.51 4.44 4.87 3kbpA1 PRO 347 HB2 0.17 -0.07 -0.01 -0.04 2.28 2.32 3kbpA1 PRO 347 HB3 0.05 0.08 -0.02 -0.04 2.02 2.09 3kbpA1 PRO 347 HG2 0.19 -0.01 0.03 -0.04 2.03 2.20 3kbpA1 PRO 347 HG3 0.09 0.04 0.01 -0.04 2.03 2.13 3kbpA1 PRO 347 HD2 0.13 0.08 0.18 -0.04 3.68 4.03 3kbpA1 PRO 347 HD3 0.06 0.20 0.16 -0.04 3.65 4.03 3kbpA1 VAL 348 H 0.03 0.42 0.32 -0.55 8.24 8.47 3kbpA1 VAL 348 HA 0.03 0.14 0.85 -0.75 4.13 4.40 3kbpA1 VAL 348 HB 0.02 0.05 0.08 -0.04 2.12 2.24 3kbpA1 VAL 348 HG13 0.03 0.05 -0.12 -0.04 0.97 0.89 3kbpA1 VAL 348 HG23 0.03 -0.01 -0.11 -0.04 0.95 0.81 3kbpA1 LYS 349 H 0.02 0.09 0.14 -0.55 8.42 8.12 3kbpA1 LYS 349 HA 0.01 0.26 0.70 -0.75 4.32 4.53 3kbpA1 LYS 349 HB2 0.01 -0.02 0.11 -0.04 1.87 1.93 3kbpA1 LYS 349 HB3 0.01 -0.05 0.10 -0.04 1.79 1.81 3kbpA1 LYS 349 HG2 0.01 -0.06 -0.11 -0.04 1.46 1.27 3kbpA1 LYS 349 HG3 0.01 0.30 0.14 -0.04 1.46 1.87 3kbpA1 LYS 349 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 3kbpA1 LYS 349 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.62 3kbpA1 LYS 349 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.90 3kbpA1 LYS 349 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 3kbpA1 ASP 350 H 0.01 0.71 0.09 -0.55 8.40 8.67 3kbpA1 ASP 350 HA 0.02 0.08 0.58 -0.75 4.63 4.55 3kbpA1 ASP 350 HB2 0.03 0.04 -0.23 -0.04 2.71 2.52 3kbpA1 ASP 350 HB3 0.04 -0.02 -0.08 -0.04 2.70 2.60 3kbpA1 GLN 351 H 0.01 0.17 0.06 -0.55 8.47 8.16 3kbpA1 GLN 351 HA 0.03 0.23 0.84 -0.75 4.36 4.71 3kbpA1 GLN 351 HB2 0.00 -0.00 0.07 -0.04 2.15 2.17 3kbpA1 GLN 351 HB3 0.02 0.14 0.14 -0.04 2.02 2.28 3kbpA1 GLN 351 HG2 0.01 -0.09 -0.06 -0.04 2.40 2.22 3kbpA1 GLN 351 HG3 0.01 0.02 0.02 -0.04 2.39 2.39 3kbpA1 GLN 351 HE21 0.02 -0.09 0.04 -0.04 6.97 6.90 3kbpA1 GLN 351 HE22 0.02 -0.03 -0.12 -0.04 7.69 7.51 3kbpA1 SER 352 H 0.02 -0.10 -0.30 -0.55 8.46 7.54 3kbpA1 SER 352 HA 0.02 0.26 0.82 -0.75 4.49 4.84 3kbpA1 SER 352 HB2 0.03 -0.16 -0.05 -0.04 3.95 3.72 3kbpA1 SER 352 HB3 0.02 0.25 0.11 -0.04 3.93 4.27 3kbpA1 ALA 353 H 0.04 -0.02 -0.33 -0.55 8.40 7.54 3kbpA1 ALA 353 HA 0.08 0.10 0.55 -0.75 4.34 4.32 3kbpA1 ALA 353 HB3 0.10 -0.01 -0.14 -0.04 1.41 1.32 3kbpA1 PRO 354 HA -0.04 0.29 0.53 -0.51 4.44 4.70 3kbpA1 PRO 354 HB2 -0.46 -0.09 -0.46 -0.04 2.28 1.23 3kbpA1 PRO 354 HB3 -0.21 0.23 -0.34 -0.04 2.02 1.66 3kbpA1 PRO 354 HG2 -0.92 -0.07 -0.16 -0.04 2.03 0.84 3kbpA1 PRO 354 HG3 -0.34 -0.07 -0.16 -0.04 2.03 1.42 3kbpA1 PRO 354 HD2 0.09 -0.06 0.12 -0.04 3.68 3.79 3kbpA1 PRO 354 HD3 0.02 0.29 -0.03 -0.04 3.65 3.88 3kbpA1 VAL 355 H -0.05 0.55 0.29 -0.55 8.24 8.48 3kbpA1 VAL 355 HA -0.03 0.14 0.49 -0.75 4.13 3.98 3kbpA1 VAL 355 HB 0.28 -0.03 0.20 -0.04 2.12 2.54 3kbpA1 VAL 355 HG13 -0.01 0.04 -0.13 -0.04 0.97 0.83 3kbpA1 VAL 355 HG23 -0.04 0.02 -0.02 -0.04 0.95 0.86 3kbpA1 TYR 356 H 0.17 0.20 0.09 -0.55 8.29 8.20 3kbpA1 TYR 356 HA -0.14 0.18 0.89 -0.75 4.56 4.73 3kbpA1 TYR 356 HB2 0.01 -0.04 0.12 -0.04 3.06 3.11 3kbpA1 TYR 356 HB3 0.03 -0.04 0.01 -0.04 2.98 2.93 3kbpA1 TYR 356 HD2 -0.05 -0.01 -0.00 -0.04 7.15 7.04 3kbpA1 TYR 356 HE2 0.08 0.10 -0.01 -0.04 6.85 6.98 3kbpA1 ILE 357 H -0.22 0.59 0.34 -0.55 8.25 8.41 3kbpA1 ILE 357 HA -0.10 0.24 1.00 -0.75 4.18 4.56 3kbpA1 ILE 357 HB -0.28 -0.04 0.07 -0.04 1.89 1.59 3kbpA1 ILE 357 HG12 -0.18 0.01 -0.02 -0.04 1.49 1.26 3kbpA1 ILE 357 HG13 -0.27 -0.01 -0.26 -0.04 1.21 0.63 3kbpA1 ILE 357 HG23 0.05 0.00 -0.10 -0.04 0.93 0.85 3kbpA1 ILE 357 HD13 -0.81 -0.00 -0.08 -0.04 0.88 -0.06 3kbpA1 THR 358 H -0.08 0.58 0.34 -0.55 8.28 8.57 3kbpA1 THR 358 HA 0.07 0.09 1.02 -0.75 4.39 4.81 3kbpA1 THR 358 HB 0.01 0.02 0.03 -0.04 4.32 4.35 3kbpA1 THR 358 HG23 0.01 0.03 -0.24 -0.04 1.22 0.98 3kbpA1 ILE 359 H 0.11 0.72 0.30 -0.55 8.25 8.83 3kbpA1 ILE 359 HA 0.20 0.30 1.05 -0.75 4.18 4.98 3kbpA1 ILE 359 HB 0.18 -0.03 0.16 -0.04 1.89 2.16 3kbpA1 ILE 359 HG12 0.07 -0.02 -0.07 -0.04 1.49 1.43 3kbpA1 ILE 359 HG13 0.05 -0.04 -0.13 -0.04 1.21 1.05 3kbpA1 ILE 359 HG23 0.36 0.01 -0.14 -0.04 0.93 1.11 3kbpA1 ILE 359 HD13 0.24 -0.01 -0.06 -0.04 0.88 1.01 3kbpA1 GLY 360 H 0.08 0.29 0.02 -0.55 8.43 8.28 3kbpA1 GLY 360 HA2 0.13 0.05 0.36 -0.51 4.01 4.04 3kbpA1 GLY 360 HA3 0.17 -0.18 0.20 -0.51 4.01 3.69 3kbpA1 ASP 361 H 0.19 0.33 -0.86 -0.55 8.40 7.52 3kbpA1 ASP 361 HA 0.23 0.09 0.77 -0.75 4.63 4.96 3kbpA1 ASP 361 HB2 0.22 0.09 0.08 -0.04 2.71 3.05 3kbpA1 ASP 361 HB3 0.16 -0.08 -0.16 -0.04 2.70 2.58 3kbpA1 ALA 362 H 0.16 0.34 -0.13 -0.55 8.40 8.22 3kbpA1 ALA 362 HA 0.18 0.28 0.68 -0.75 4.34 4.73 3kbpA1 ALA 362 HB3 0.12 -0.03 0.03 -0.04 1.41 1.49 3kbpA1 GLY 363 H 0.12 0.07 -0.29 -0.55 8.43 7.79 3kbpA1 GLY 363 HA2 -0.70 -0.06 0.15 -0.51 4.01 2.88 3kbpA1 GLY 363 HA3 -0.17 0.24 0.78 -0.51 4.01 4.35 3kbpA1 ASN 364 H -0.09 0.57 0.09 -0.55 8.53 8.55 3kbpA1 ASN 364 HA -0.57 -0.01 0.05 -0.75 4.76 3.47 3kbpA1 ASN 364 HB2 -1.01 -0.15 0.18 -0.04 2.88 1.86 3kbpA1 ASN 364 HB3 -0.74 0.08 0.07 -0.04 2.79 2.17 3kbpA1 ASN 364 HD21 -0.16 0.30 -0.12 -0.04 7.03 7.02 3kbpA1 ASN 364 HD22 -0.47 -0.01 -0.23 -0.04 7.74 6.98 3kbpA1 TYR 365 H -1.01 0.14 0.13 -0.55 8.29 7.00 3kbpA1 TYR 365 HA -0.18 0.10 0.64 -0.75 4.56 4.37 3kbpA1 TYR 365 HB2 -0.10 0.11 0.18 -0.04 3.06 3.21 3kbpA1 TYR 365 HB3 -0.20 -0.02 0.03 -0.04 2.98 2.75 3kbpA1 TYR 365 HD2 -0.39 -0.01 -0.01 -0.04 7.15 6.70 3kbpA1 TYR 365 HE2 0.14 -0.01 -0.02 -0.04 6.85 6.91 3kbpA1 GLY 366 H -0.24 0.63 -0.69 -0.55 8.43 7.59 3kbpA1 GLY 366 HA2 -0.16 0.00 0.26 -0.51 4.01 3.60 3kbpA1 GLY 366 HA3 -0.01 0.08 0.57 -0.51 4.01 4.14 3kbpA1 VAL 367 H -0.20 0.12 -0.07 -0.55 8.24 7.54 3kbpA1 VAL 367 HA 0.08 0.23 1.04 -0.75 4.13 4.71 3kbpA1 VAL 367 HB -0.37 -0.12 -0.03 -0.04 2.12 1.55 3kbpA1 VAL 367 HG13 -0.00 -0.01 -0.26 -0.04 0.97 0.66 3kbpA1 VAL 367 HG23 0.08 0.03 -0.24 -0.04 0.95 0.78 3kbpA1 ILE 368 H -0.05 0.17 0.09 -0.55 8.25 7.91 3kbpA1 ILE 368 HA -0.15 0.20 0.68 -0.75 4.18 4.16 3kbpA1 ILE 368 HB -0.23 -0.04 0.02 -0.04 1.89 1.59 3kbpA1 ILE 368 HG12 -1.91 -0.08 -0.32 -0.04 1.49 -0.87 3kbpA1 ILE 368 HG13 -0.94 -0.01 -0.22 -0.04 1.21 -0.00 3kbpA1 ILE 368 HG23 -0.13 0.04 -0.39 -0.04 0.93 0.42 3kbpA1 ILE 368 HD13 -0.63 0.01 -0.42 -0.04 0.88 -0.20 3kbpA1 ASP 369 H -0.05 0.98 0.28 -0.55 8.40 9.06 3kbpA1 ASP 369 HA -0.08 0.03 0.75 -0.75 4.63 4.58 3kbpA1 ASP 369 HB2 -0.13 0.07 -0.07 -0.04 2.71 2.53 3kbpA1 ASP 369 HB3 0.01 -0.08 -0.04 -0.04 2.70 2.55 3kbpA1 SER 370 H 0.01 0.05 0.15 -0.55 8.46 8.13 3kbpA1 SER 370 HA 0.12 0.20 0.81 -0.75 4.49 4.87 3kbpA1 SER 370 HB2 0.01 0.02 0.02 -0.04 3.95 3.96 3kbpA1 SER 370 HB3 0.00 0.05 -0.09 -0.04 3.93 3.86 3kbpA1 ASN 371 H 0.03 -0.03 0.11 -0.55 8.53 8.09 3kbpA1 ASN 371 HA -0.03 0.14 0.71 -0.75 4.76 4.82 3kbpA1 ASN 371 HB2 0.00 -0.10 0.17 -0.04 2.88 2.92 3kbpA1 ASN 371 HB3 -0.02 0.08 0.05 -0.04 2.79 2.86 3kbpA1 ASN 371 HD21 -0.02 0.04 0.03 -0.04 7.03 7.03 3kbpA1 ASN 371 HD22 -0.02 -0.00 0.03 -0.04 7.74 7.70 3kbpA1 MET 372 H -0.10 0.29 0.26 -0.55 8.47 8.37 3kbpA1 MET 372 HA -0.17 -0.05 0.99 -0.75 4.52 4.53 3kbpA1 MET 372 HB2 -0.43 0.15 0.03 -0.04 2.15 1.86 3kbpA1 MET 372 HB3 -0.77 -0.03 -0.13 -0.04 2.03 1.06 3kbpA1 MET 372 HG2 -0.18 0.06 0.08 -0.04 2.63 2.55 3kbpA1 MET 372 HG3 -0.21 0.02 -0.16 -0.04 2.56 2.17 3kbpA1 MET 372 HE3 -0.13 -0.03 -0.03 -0.04 2.10 1.87 3kbpA1 ILE 373 H -0.23 0.57 0.20 -0.55 8.25 8.24 3kbpA1 ILE 373 HA -0.18 -0.01 0.46 -0.75 4.18 3.70 3kbpA1 ILE 373 HB -0.24 0.12 0.15 -0.04 1.89 1.88 3kbpA1 ILE 373 HG12 -0.38 -0.04 -0.13 -0.04 1.49 0.91 3kbpA1 ILE 373 HG13 -0.37 -0.05 -0.31 -0.04 1.21 0.44 3kbpA1 ILE 373 HG23 -0.21 0.01 -0.28 -0.04 0.93 0.41 3kbpA1 ILE 373 HD13 -1.10 -0.00 -0.09 -0.04 0.88 -0.35 3kbpA1 GLN 374 H -0.12 0.15 0.19 -0.55 8.47 8.14 3kbpA1 GLN 374 HA -0.11 0.04 0.75 -0.75 4.36 4.29 3kbpA1 GLN 374 HB2 -0.07 -0.02 0.16 -0.04 2.15 2.18 3kbpA1 GLN 374 HB3 -0.07 0.00 0.02 -0.04 2.02 1.93 3kbpA1 GLN 374 HG2 -0.09 0.09 0.05 -0.04 2.40 2.41 3kbpA1 GLN 374 HG3 -0.06 -0.02 0.03 -0.04 2.39 2.29 3kbpA1 GLN 374 HE21 -0.10 -0.01 -0.06 -0.04 6.97 6.76 3kbpA1 GLN 374 HE22 -0.09 -0.02 -0.02 -0.04 7.69 7.53 3kbpA1 PRO 375 HA -0.09 0.01 0.44 -0.51 4.44 4.29 3kbpA1 PRO 375 HB2 -0.07 0.11 -0.02 -0.04 2.28 2.26 3kbpA1 PRO 375 HB3 -0.06 -0.01 0.05 -0.04 2.02 1.96 3kbpA1 PRO 375 HG2 -0.07 0.04 -0.08 -0.04 2.03 1.88 3kbpA1 PRO 375 HG3 -0.05 0.01 0.02 -0.04 2.03 1.97 3kbpA1 PRO 375 HD2 -0.07 0.08 0.36 -0.04 3.68 4.01 3kbpA1 PRO 375 HD3 -0.05 0.07 0.03 -0.04 3.65 3.66 3kbpA1 GLN 376 H -0.10 0.04 0.13 -0.55 8.47 7.99 3kbpA1 GLN 376 HA -0.18 0.09 0.41 -0.75 4.36 3.93 3kbpA1 GLN 376 HB2 -0.13 -0.03 0.12 -0.04 2.15 2.07 3kbpA1 GLN 376 HB3 -0.09 -0.06 0.17 -0.04 2.02 1.99 3kbpA1 GLN 376 HG2 -0.11 0.12 -0.24 -0.04 2.40 2.12 3kbpA1 GLN 376 HG3 -0.15 -0.05 -0.07 -0.04 2.39 2.07 3kbpA1 GLN 376 HE21 0.02 -0.05 -0.36 -0.04 6.97 6.54 3kbpA1 GLN 376 HE22 -0.05 0.55 -0.31 -0.04 7.69 7.84 3kbpA1 PRO 377 HA -0.18 0.08 0.48 -0.51 4.44 4.31 3kbpA1 PRO 377 HB2 -0.64 -0.11 -0.02 -0.04 2.28 1.47 3kbpA1 PRO 377 HB3 -0.25 0.10 0.11 -0.04 2.02 1.93 3kbpA1 PRO 377 HG2 -1.03 -0.14 -0.01 -0.04 2.03 0.80 3kbpA1 PRO 377 HG3 -0.67 0.02 0.02 -0.04 2.03 1.36 3kbpA1 PRO 377 HD2 -0.26 0.01 0.21 -0.04 3.68 3.60 3kbpA1 PRO 377 HD3 -0.22 0.27 0.20 -0.04 3.65 3.86 3kbpA1 GLU 378 H -0.13 0.12 0.14 -0.55 8.60 8.18 3kbpA1 GLU 378 HA -0.07 0.13 0.23 -0.75 4.29 3.82 3kbpA1 GLU 378 HB2 0.01 0.03 -0.09 -0.04 2.09 2.01 3kbpA1 GLU 378 HB3 -0.02 0.02 0.05 -0.04 1.99 2.00 3kbpA1 GLU 378 HG2 0.00 0.03 0.04 -0.04 2.34 2.38 3kbpA1 GLU 378 HG3 -0.03 0.01 0.12 -0.04 2.34 2.39 3kbpA1 TYR 379 H -0.11 0.03 -0.21 -0.55 8.29 7.45 3kbpA1 TYR 379 HA -0.06 0.05 0.22 -0.75 4.56 4.03 3kbpA1 TYR 379 HB2 -0.18 0.01 -0.01 -0.04 3.06 2.84 3kbpA1 TYR 379 HB3 -0.05 0.01 -0.02 -0.04 2.98 2.88 3kbpA1 TYR 379 HD2 0.03 0.03 -0.23 -0.04 7.15 6.94 3kbpA1 TYR 379 HE2 0.10 -0.04 -0.16 -0.04 6.85 6.71 3kbpA1 SER 380 H -0.39 0.33 -0.48 -0.55 8.46 7.37 3kbpA1 SER 380 HA 0.07 -0.00 0.45 -0.75 4.49 4.25 3kbpA1 SER 380 HB2 -0.19 -0.14 -0.02 -0.04 3.95 3.56 3kbpA1 SER 380 HB3 -0.21 0.20 0.03 -0.04 3.93 3.91 3kbpA1 ALA 381 H 0.02 0.42 0.51 -0.55 8.40 8.80 3kbpA1 ALA 381 HA 0.03 0.15 0.60 -0.75 4.34 4.36 3kbpA1 ALA 381 HB3 0.04 -0.00 -0.23 -0.04 1.41 1.17 3kbpA1 PHE 382 H 0.01 0.31 0.12 -0.55 8.34 8.23 3kbpA1 PHE 382 HA -0.03 0.09 0.48 -0.75 4.62 4.41 3kbpA1 PHE 382 HB2 0.02 0.23 -0.10 -0.04 3.15 3.26 3kbpA1 PHE 382 HB3 -0.03 -0.10 -0.09 -0.04 3.06 2.80 3kbpA1 PHE 382 HD2 0.12 -0.01 -0.05 -0.04 7.28 7.30 3kbpA1 PHE 382 HE2 0.32 -0.02 -0.12 -0.04 7.38 7.52 3kbpA1 PHE 382 HZ 0.37 0.01 -0.11 -0.04 7.32 7.55 3kbpA1 ARG 383 H -0.42 0.32 0.16 -0.55 8.46 7.96 3kbpA1 ARG 383 HA -0.65 0.17 0.90 -0.75 4.34 4.01 3kbpA1 ARG 383 HB2 -0.27 0.02 -0.02 -0.04 1.90 1.58 3kbpA1 ARG 383 HB3 -0.20 -0.04 0.10 -0.04 1.80 1.63 3kbpA1 ARG 383 HG2 -0.19 -0.00 -0.16 -0.04 1.67 1.28 3kbpA1 ARG 383 HG3 -0.21 -0.04 -0.01 -0.04 1.67 1.37 3kbpA1 ARG 383 HD2 -0.21 0.00 -0.04 -0.04 3.22 2.93 3kbpA1 ARG 383 HD3 -0.38 0.00 -0.14 -0.04 3.22 2.66 3kbpA1 GLU 384 H -0.27 0.64 0.24 -0.55 8.60 8.66 3kbpA1 GLU 384 HA -0.05 0.09 0.60 -0.75 4.29 4.17 3kbpA1 GLU 384 HB2 -0.09 0.12 -0.21 -0.04 2.09 1.87 3kbpA1 GLU 384 HB3 0.03 -0.02 -0.11 -0.04 1.99 1.85 3kbpA1 GLU 384 HG2 0.27 -0.05 -0.39 -0.04 2.34 2.13 3kbpA1 GLU 384 HG3 0.14 0.01 0.03 -0.04 2.34 2.48 3kbpA1 ALA 385 H 0.09 0.19 0.08 -0.55 8.40 8.22 3kbpA1 ALA 385 HA 0.11 0.10 0.77 -0.75 4.34 4.58 3kbpA1 ALA 385 HB3 0.09 0.01 0.14 -0.04 1.41 1.61 3kbpA1 SER 386 H 0.29 0.36 0.02 -0.55 8.46 8.59 3kbpA1 SER 386 HA 0.01 0.16 0.78 -0.75 4.49 4.69 3kbpA1 SER 386 HB2 0.59 -0.00 -0.12 -0.04 3.95 4.38 3kbpA1 SER 386 HB3 0.13 0.05 -0.00 -0.04 3.93 4.07 3kbpA1 PHE 387 H 0.14 0.07 0.13 -0.55 8.34 8.13 3kbpA1 PHE 387 HA 0.14 0.30 0.72 -0.75 4.62 5.02 3kbpA1 PHE 387 HB2 0.01 -0.10 0.11 -0.04 3.15 3.13 3kbpA1 PHE 387 HB3 0.03 0.12 -0.02 -0.04 3.06 3.14 3kbpA1 PHE 387 HD2 0.03 0.12 -0.14 -0.04 7.28 7.24 3kbpA1 PHE 387 HE2 -0.05 0.02 -0.23 -0.04 7.38 7.08 3kbpA1 PHE 387 HZ -0.08 -0.11 -0.62 -0.04 7.32 6.47 3kbpA1 GLY 388 H 0.33 0.75 0.30 -0.55 8.43 9.26 3kbpA1 GLY 388 HA2 0.04 0.02 0.33 -0.51 4.01 3.88 3kbpA1 GLY 388 HA3 -0.08 0.15 0.48 -0.51 4.01 4.04 3kbpA1 HIS 389 H -0.17 0.39 0.27 -0.55 8.41 8.36 3kbpA1 HIS 389 HA 0.10 0.11 0.81 -0.75 4.63 4.90 3kbpA1 HIS 389 HB2 -0.05 0.13 0.29 -0.04 3.26 3.60 3kbpA1 HIS 389 HB3 0.03 -0.05 -0.01 -0.04 3.20 3.13 3kbpA1 HIS 389 HD2 0.08 0.18 -0.02 -0.04 6.97 7.17 3kbpA1 HIS 389 HE1 0.08 0.10 -0.34 -0.04 7.75 7.55 3kbpA1 GLY 390 H 0.14 0.62 0.46 -0.55 8.43 9.10 3kbpA1 GLY 390 HA2 -0.16 0.16 1.02 -0.51 4.01 4.52 3kbpA1 GLY 390 HA3 0.11 0.01 0.43 -0.51 4.01 4.05 3kbpA1 MET 391 H -0.43 0.47 0.37 -0.55 8.47 8.33 3kbpA1 MET 391 HA 0.05 0.30 0.93 -0.75 4.52 5.04 3kbpA1 MET 391 HB2 -0.18 -0.06 0.08 -0.04 2.15 1.95 3kbpA1 MET 391 HB3 -0.04 0.02 0.01 -0.04 2.03 1.98 3kbpA1 MET 391 HG2 0.05 -0.11 -0.46 -0.04 2.63 2.07 3kbpA1 MET 391 HG3 0.01 0.04 -0.09 -0.04 2.56 2.48 3kbpA1 MET 391 HE3 0.00 0.02 -0.28 -0.04 2.10 1.80 3kbpA1 PHE 392 H 0.18 0.70 0.17 -0.55 8.34 8.84 3kbpA1 PHE 392 HA 0.03 0.13 0.69 -0.75 4.62 4.71 3kbpA1 PHE 392 HB2 0.19 -0.01 -0.11 -0.04 3.15 3.18 3kbpA1 PHE 392 HB3 0.08 -0.04 0.15 -0.04 3.06 3.21 3kbpA1 PHE 392 HD2 0.08 -0.01 -0.08 -0.04 7.28 7.22 3kbpA1 PHE 392 HE2 -1.10 0.03 -0.15 -0.04 7.38 6.12 3kbpA1 PHE 392 HZ -0.67 0.02 -0.17 -0.04 7.32 6.46 3kbpA1 ASP 393 H -0.30 0.54 -0.03 -0.55 8.40 8.06 3kbpA1 ASP 393 HA -0.06 0.13 0.86 -0.75 4.63 4.81 3kbpA1 ASP 393 HB2 -0.11 0.01 0.05 -0.04 2.71 2.62 3kbpA1 ASP 393 HB3 -0.14 -0.05 0.24 -0.04 2.70 2.71 3kbpA1 ILE 394 H -0.02 0.61 0.47 -0.55 8.25 8.76 3kbpA1 ILE 394 HA -0.31 -0.03 0.73 -0.75 4.18 3.82 3kbpA1 ILE 394 HB 0.10 0.01 0.32 -0.04 1.89 2.28 3kbpA1 ILE 394 HG12 -0.90 -0.03 -0.06 -0.04 1.49 0.47 3kbpA1 ILE 394 HG13 0.01 -0.01 -0.03 -0.04 1.21 1.15 3kbpA1 ILE 394 HG23 0.16 0.03 -0.15 -0.04 0.93 0.93 3kbpA1 ILE 394 HD13 0.26 -0.01 -0.05 -0.04 0.88 1.04 3kbpA1 LYS 395 H 0.18 0.53 0.47 -0.55 8.42 9.05 3kbpA1 LYS 395 HA 0.14 0.15 0.94 -0.75 4.32 4.79 3kbpA1 LYS 395 HB2 0.41 -0.05 0.09 -0.04 1.87 2.28 3kbpA1 LYS 395 HB3 0.21 -0.04 0.00 -0.04 1.79 1.91 3kbpA1 LYS 395 HG2 0.24 0.07 -0.17 -0.04 1.46 1.56 3kbpA1 LYS 395 HG3 0.56 -0.06 -0.07 -0.04 1.46 1.85 3kbpA1 LYS 395 HD2 0.16 -0.04 -0.02 -0.04 1.69 1.75 3kbpA1 LYS 395 HD3 0.12 0.11 -0.01 -0.04 1.68 1.86 3kbpA1 LYS 395 HE2 0.09 0.00 -0.05 -0.04 2.99 2.98 3kbpA1 LYS 395 HE3 0.08 0.01 -0.15 -0.04 2.99 2.89 3kbpA1 ASN 396 H 0.38 0.19 0.32 -0.55 8.53 8.88 3kbpA1 ASN 396 HA 0.13 0.33 0.92 -0.75 4.76 5.39 3kbpA1 ASN 396 HB2 0.21 -0.47 0.18 -0.04 2.88 2.76 3kbpA1 ASN 396 HB3 0.05 0.04 0.25 -0.04 2.79 3.09 3kbpA1 ASN 396 HD21 -0.02 0.01 -0.05 -0.04 7.03 6.93 3kbpA1 ASN 396 HD22 0.04 0.17 -0.07 -0.04 7.74 7.83 3kbpA1 ARG 397 H -0.01 0.13 0.19 -0.55 8.46 8.22 3kbpA1 ARG 397 HA -0.01 0.26 0.58 -0.75 4.34 4.42 3kbpA1 ARG 397 HB2 -0.85 0.09 0.18 -0.04 1.90 1.28 3kbpA1 ARG 397 HB3 -0.40 0.01 0.02 -0.04 1.80 1.39 3kbpA1 ARG 397 HG2 -0.26 -0.13 -0.07 -0.04 1.67 1.17 3kbpA1 ARG 397 HG3 -0.47 -0.02 -0.35 -0.04 1.67 0.79 3kbpA1 ARG 397 HD2 -0.72 -0.00 -0.02 -0.04 3.22 2.44 3kbpA1 ARG 397 HD3 -2.52 0.07 0.01 -0.04 3.22 0.74 3kbpA1 THR 398 H 0.23 -0.16 -0.21 -0.55 8.28 7.59 3kbpA1 THR 398 HA 0.20 0.17 1.02 -0.75 4.39 5.03 3kbpA1 THR 398 HB -0.05 0.04 -0.00 -0.04 4.32 4.26 3kbpA1 THR 398 HG23 0.14 0.00 -0.13 -0.04 1.22 1.18 3kbpA1 HIS 399 H 0.57 -0.14 0.04 -0.55 8.41 8.34 3kbpA1 HIS 399 HA 0.70 0.58 1.29 -0.75 4.63 6.44 3kbpA1 HIS 399 HB2 0.29 -0.13 0.13 -0.04 3.26 3.51 3kbpA1 HIS 399 HB3 0.61 0.05 0.02 -0.04 3.20 3.83 3kbpA1 HIS 399 HD2 -0.42 -0.00 -0.03 -0.04 6.97 6.47 3kbpA1 HIS 399 HE1 -0.53 0.01 -0.06 -0.04 7.75 7.13 3kbpA1 ALA 400 H 0.57 0.47 0.32 -0.55 8.40 9.22 3kbpA1 ALA 400 HA -0.16 0.18 0.82 -0.75 4.34 4.43 3kbpA1 ALA 400 HB3 -1.24 0.02 -0.14 -0.04 1.41 0.01 3kbpA1 HIS 401 H -0.33 0.72 0.26 -0.55 8.41 8.52 3kbpA1 HIS 401 HA -0.57 0.27 1.37 -0.75 4.63 4.95 3kbpA1 HIS 401 HB2 -3.03 -0.05 -0.01 -0.04 3.26 0.13 3kbpA1 HIS 401 HB3 -0.80 0.02 0.19 -0.04 3.20 2.56 3kbpA1 HIS 401 HD2 -1.09 0.01 -0.26 -0.04 6.97 5.58 3kbpA1 HIS 401 HE1 -0.20 -0.03 -0.07 -0.04 7.75 7.40 3kbpA1 PHE 402 H 0.06 0.42 0.30 -0.55 8.34 8.57 3kbpA1 PHE 402 HA -0.18 0.20 0.79 -0.75 4.62 4.67 3kbpA1 PHE 402 HB2 0.30 -0.05 0.06 -0.04 3.15 3.43 3kbpA1 PHE 402 HB3 0.41 -0.01 0.07 -0.04 3.06 3.49 3kbpA1 PHE 402 HD2 0.36 -0.06 -0.14 -0.04 7.28 7.39 3kbpA1 PHE 402 HE2 0.32 -0.08 -0.17 -0.04 7.38 7.42 3kbpA1 PHE 402 HZ 0.31 -0.06 -0.05 -0.04 7.32 7.48 3kbpA1 SER 403 H -1.35 0.48 0.48 -0.55 8.46 7.53 3kbpA1 SER 403 HA -0.33 0.19 0.92 -0.75 4.49 4.52 3kbpA1 SER 403 HB2 -0.33 -0.04 -0.07 -0.04 3.95 3.47 3kbpA1 SER 403 HB3 -0.26 0.03 0.09 -0.04 3.93 3.74 3kbpA1 TRP 404 H -0.07 0.46 0.17 -0.55 7.97 7.99 3kbpA1 TRP 404 HA -0.39 0.22 0.99 -0.75 4.62 4.68 3kbpA1 TRP 404 HB2 -0.21 0.02 -0.19 -0.04 3.23 2.81 3kbpA1 TRP 404 HB3 -0.15 -0.07 0.01 -0.04 3.23 2.98 3kbpA1 TRP 404 HD1 -0.28 0.14 -0.10 -0.04 7.22 6.94 3kbpA1 TRP 404 HE1 -0.14 -0.03 -0.28 -0.04 10.20 9.71 3kbpA1 TRP 404 HE3 0.15 0.01 -0.30 -0.04 7.59 7.41 3kbpA1 TRP 404 HZ2 0.01 0.12 -0.27 -0.04 7.44 7.27 3kbpA1 TRP 404 HZ3 0.27 0.03 -0.17 -0.04 7.13 7.23 3kbpA1 TRP 404 HH2 0.08 -0.09 -0.19 -0.04 7.19 6.95 3kbpA1 ASN 405 H -0.56 0.33 0.15 -0.55 8.53 7.89 3kbpA1 ASN 405 HA -0.44 0.08 0.89 -0.75 4.76 4.55 3kbpA1 ASN 405 HB2 -0.27 0.02 -0.07 -0.04 2.88 2.51 3kbpA1 ASN 405 HB3 -0.57 -0.05 0.06 -0.04 2.79 2.19 3kbpA1 ASN 405 HD21 -0.13 0.06 -0.32 -0.04 7.03 6.60 3kbpA1 ASN 405 HD22 -0.17 0.17 -0.01 -0.04 7.74 7.69 3kbpA1 ARG 406 H -0.50 0.09 0.27 -0.55 8.46 7.77 3kbpA1 ARG 406 HA -0.73 0.24 0.64 -0.75 4.34 3.74 3kbpA1 ARG 406 HB2 -0.28 -0.08 0.14 -0.04 1.90 1.64 3kbpA1 ARG 406 HB3 -0.24 -0.12 0.10 -0.04 1.80 1.50 3kbpA1 ARG 406 HG2 -1.67 0.07 -0.12 -0.04 1.67 -0.09 3kbpA1 ARG 406 HG3 -1.01 0.02 0.03 -0.04 1.67 0.67 3kbpA1 ARG 406 HD2 -0.01 -0.04 -0.04 -0.04 3.22 3.09 3kbpA1 ARG 406 HD3 0.08 0.06 -0.05 -0.04 3.22 3.27 3kbpA1 ASN 407 H -0.09 0.69 0.33 -0.55 8.53 8.91 3kbpA1 ASN 407 HA -0.30 0.13 0.29 -0.75 4.76 4.13 3kbpA1 ASN 407 HB2 0.05 -0.04 0.10 -0.04 2.88 2.94 3kbpA1 ASN 407 HB3 -0.08 -0.02 -0.07 -0.04 2.79 2.58 3kbpA1 ASN 407 HD21 -0.11 0.06 -0.08 -0.04 7.03 6.86 3kbpA1 ASN 407 HD22 -0.09 -0.08 -0.05 -0.04 7.74 7.48 3kbpA1 GLN 408 H -0.02 -0.04 -0.18 -0.55 8.47 7.68 3kbpA1 GLN 408 HA 0.03 0.08 0.47 -0.75 4.36 4.18 3kbpA1 GLN 408 HB2 -0.01 -0.04 -0.04 -0.04 2.15 2.03 3kbpA1 GLN 408 HB3 0.02 0.01 -0.01 -0.04 2.02 2.00 3kbpA1 GLN 408 HG2 0.03 0.02 0.02 -0.04 2.40 2.43 3kbpA1 GLN 408 HG3 0.04 0.00 0.02 -0.04 2.39 2.42 3kbpA1 GLN 408 HE21 0.06 -0.01 0.00 -0.04 6.97 6.98 3kbpA1 GLN 408 HE22 0.04 0.04 0.00 -0.04 7.69 7.73 3kbpA1 ASP 409 H -0.03 -0.01 -0.30 -0.55 8.40 7.51 3kbpA1 ASP 409 HA -0.01 0.01 0.50 -0.75 4.63 4.37 3kbpA1 ASP 409 HB2 -0.09 0.23 0.06 -0.04 2.71 2.87 3kbpA1 ASP 409 HB3 -0.07 -0.11 0.19 -0.04 2.70 2.67 3kbpA1 GLY 410 H -0.05 0.02 0.15 -0.55 8.43 8.01 3kbpA1 GLY 410 HA2 -0.08 0.22 0.70 -0.51 4.01 4.34 3kbpA1 GLY 410 HA3 -0.07 -0.03 0.33 -0.51 4.01 3.73 3kbpA1 VAL 411 H -0.22 0.15 0.10 -0.55 8.24 7.73 3kbpA1 VAL 411 HA -0.45 0.12 0.24 -0.75 4.13 3.29 3kbpA1 VAL 411 HB -0.14 -0.10 0.08 -0.04 2.12 1.92 3kbpA1 VAL 411 HG13 -0.10 0.03 -0.37 -0.04 0.97 0.49 3kbpA1 VAL 411 HG23 -0.26 0.02 0.03 -0.04 0.95 0.70 3kbpA1 ALA 412 H -0.10 -0.01 -0.36 -0.55 8.40 7.38 3kbpA1 ALA 412 HA -0.08 0.28 0.89 -0.75 4.34 4.67 3kbpA1 ALA 412 HB3 -0.06 -0.00 0.06 -0.04 1.41 1.38 3kbpA1 VAL 413 H -0.10 0.67 -0.17 -0.55 8.24 8.09 3kbpA1 VAL 413 HA -0.05 0.07 0.58 -0.75 4.13 3.97 3kbpA1 VAL 413 HB -0.09 0.07 0.21 -0.04 2.12 2.27 3kbpA1 VAL 413 HG13 -0.05 -0.02 -0.20 -0.04 0.97 0.66 3kbpA1 VAL 413 HG23 -0.05 -0.03 0.03 -0.04 0.95 0.85 3kbpA1 GLU 414 H -0.05 0.19 0.13 -0.55 8.60 8.34 3kbpA1 GLU 414 HA -0.13 0.12 0.39 -0.75 4.29 3.92 3kbpA1 GLU 414 HB2 -0.01 -0.02 0.16 -0.04 2.09 2.19 3kbpA1 GLU 414 HB3 -0.04 0.09 0.09 -0.04 1.99 2.08 3kbpA1 GLU 414 HG2 -0.08 0.01 -0.12 -0.04 2.34 2.12 3kbpA1 GLU 414 HG3 -0.03 0.08 0.07 -0.04 2.34 2.42 3kbpA1 ALA 415 H -0.19 0.26 0.36 -0.55 8.40 8.29 3kbpA1 ALA 415 HA 0.02 -0.02 0.33 -0.75 4.34 3.91 3kbpA1 ALA 415 HB3 -0.17 -0.00 0.14 -0.04 1.41 1.34 3kbpA1 ASP 416 H 0.14 0.25 -0.33 -0.55 8.40 7.92 3kbpA1 ASP 416 HA 0.03 0.13 0.55 -0.75 4.63 4.58 3kbpA1 ASP 416 HB2 0.76 0.05 -0.14 -0.04 2.71 3.33 3kbpA1 ASP 416 HB3 0.66 -0.08 -0.13 -0.04 2.70 3.11 3kbpA1 SER 417 H 0.06 0.31 0.13 -0.55 8.46 8.42 3kbpA1 SER 417 HA -0.01 0.18 0.82 -0.75 4.49 4.72 3kbpA1 SER 417 HB2 0.06 0.04 -0.09 -0.04 3.95 3.92 3kbpA1 SER 417 HB3 0.07 -0.03 -0.08 -0.04 3.93 3.85 3kbpA1 VAL 418 H -0.06 0.70 0.28 -0.55 8.24 8.61 3kbpA1 VAL 418 HA 0.06 0.13 0.82 -0.75 4.13 4.39 3kbpA1 VAL 418 HB 0.21 -0.09 -0.06 -0.04 2.12 2.14 3kbpA1 VAL 418 HG13 -0.32 0.01 -0.19 -0.04 0.97 0.42 3kbpA1 VAL 418 HG23 0.09 -0.02 -0.29 -0.04 0.95 0.68 3kbpA1 TRP 419 H 0.13 0.22 0.22 -0.55 7.97 7.99 3kbpA1 TRP 419 HA 0.15 0.13 0.99 -0.75 4.62 5.13 3kbpA1 TRP 419 HB2 -0.12 0.00 0.17 -0.04 3.23 3.24 3kbpA1 TRP 419 HB3 -0.23 0.04 -0.03 -0.04 3.23 2.97 3kbpA1 TRP 419 HD1 0.06 0.01 -0.04 -0.04 7.22 7.20 3kbpA1 TRP 419 HE1 -0.12 -0.00 -0.06 -0.04 10.20 9.98 3kbpA1 TRP 419 HE3 0.25 0.03 -0.03 -0.04 7.59 7.80 3kbpA1 TRP 419 HZ2 -0.16 0.00 -0.04 -0.04 7.44 7.20 3kbpA1 TRP 419 HZ3 0.22 -0.08 -0.18 -0.04 7.13 7.05 3kbpA1 TRP 419 HH2 0.02 0.02 -0.05 -0.04 7.19 7.13 3kbpA1 PHE 420 H 0.38 0.80 0.48 -0.55 8.34 9.44 3kbpA1 PHE 420 HA 0.00 0.15 0.94 -0.75 4.62 4.95 3kbpA1 PHE 420 HB2 0.01 0.04 0.15 -0.04 3.15 3.31 3kbpA1 PHE 420 HB3 0.41 0.02 -0.12 -0.04 3.06 3.33 3kbpA1 PHE 420 HD2 0.11 0.04 -0.07 -0.04 7.28 7.31 3kbpA1 PHE 420 HE2 0.09 -0.01 -0.03 -0.04 7.38 7.39 3kbpA1 PHE 420 HZ -0.16 -0.04 -0.08 -0.04 7.32 7.00 3kbpA1 PHE 421 H 0.12 0.20 0.20 -0.55 8.34 8.31 3kbpA1 PHE 421 HA 0.26 0.29 1.02 -0.75 4.62 5.44 3kbpA1 PHE 421 HB2 0.17 0.03 0.23 -0.04 3.15 3.53 3kbpA1 PHE 421 HB3 0.30 0.31 0.21 -0.04 3.06 3.83 3kbpA1 PHE 421 HD2 -0.03 0.19 -0.11 -0.04 7.28 7.29 3kbpA1 PHE 421 HE2 -0.08 -0.01 -0.09 -0.04 7.38 7.17 3kbpA1 PHE 421 HZ 0.10 -0.05 -0.05 -0.04 7.32 7.28 3kbpA1 ASN 422 H 0.43 0.43 0.24 -0.55 8.53 9.08 3kbpA1 ASN 422 HA 0.00 0.02 0.38 -0.75 4.76 4.41 3kbpA1 ASN 422 HB2 -0.38 0.07 0.05 -0.04 2.88 2.57 3kbpA1 ASN 422 HB3 0.17 -0.18 0.36 -0.04 2.79 3.10 3kbpA1 ASN 422 HD21 -0.63 0.47 -0.08 -0.04 7.03 6.75 3kbpA1 ASN 422 HD22 -2.40 -0.06 -0.17 -0.04 7.74 5.08 3kbpA1 ARG 423 H 0.15 0.17 0.23 -0.55 8.46 8.46 3kbpA1 ARG 423 HA 0.09 0.05 0.25 -0.75 4.34 3.98 3kbpA1 ARG 423 HB2 0.08 0.09 0.10 -0.04 1.90 2.13 3kbpA1 ARG 423 HB3 0.05 0.01 0.10 -0.04 1.80 1.91 3kbpA1 ARG 423 HG2 0.16 -0.12 0.08 -0.04 1.67 1.74 3kbpA1 ARG 423 HG3 0.08 0.17 -0.21 -0.04 1.67 1.66 3kbpA1 ARG 423 HD2 0.08 0.06 -0.07 -0.04 3.22 3.25 3kbpA1 ARG 423 HD3 0.06 0.06 0.14 -0.04 3.22 3.44 3kbpA1 HIS 424 H 0.07 -0.09 -0.58 -0.55 8.41 7.27 3kbpA1 HIS 424 HA -0.16 0.27 1.06 -0.75 4.63 5.05 3kbpA1 HIS 424 HB2 -0.16 0.09 0.02 -0.04 3.26 3.17 3kbpA1 HIS 424 HB3 -0.22 -0.01 0.08 -0.04 3.20 3.01 3kbpA1 HIS 424 HD2 -0.19 0.08 0.00 -0.04 6.97 6.82 3kbpA1 HIS 424 HE1 -0.81 -0.06 -0.06 -0.04 7.75 6.78 3kbpA1 TRP 425 H 0.25 0.04 0.11 -0.55 7.97 7.83 3kbpA1 TRP 425 HA 0.08 0.16 0.87 -0.75 4.62 4.98 3kbpA1 TRP 425 HB2 0.02 0.12 0.20 -0.04 3.23 3.52 3kbpA1 TRP 425 HB3 0.07 -0.10 0.07 -0.04 3.23 3.23 3kbpA1 TRP 425 HD1 -0.17 0.04 0.14 -0.04 7.22 7.19 3kbpA1 TRP 425 HE1 -0.19 0.28 0.03 -0.04 10.20 10.28 3kbpA1 TRP 425 HE3 0.07 -0.03 0.06 -0.04 7.59 7.65 3kbpA1 TRP 425 HZ2 -0.05 -0.01 -0.04 -0.04 7.44 7.30 3kbpA1 TRP 425 HZ3 0.05 -0.05 0.02 -0.04 7.13 7.11 3kbpA1 TRP 425 HH2 0.03 -0.04 0.02 -0.04 7.19 7.16 3kbpA1 TYR 426 H 0.25 0.67 -0.02 -0.55 8.29 8.63 3kbpA1 TYR 426 HA 0.04 0.14 0.79 -0.75 4.56 4.78 3kbpA1 TYR 426 HB2 0.15 0.01 -0.36 -0.04 3.06 2.81 3kbpA1 TYR 426 HB3 0.13 -0.06 0.19 -0.04 2.98 3.20 3kbpA1 TYR 426 HD2 -0.09 0.04 0.09 -0.04 7.15 7.16 3kbpA1 TYR 426 HE2 -0.82 0.00 -0.02 -0.04 6.85 5.97 3kbpA1 PRO 427 HA 0.05 0.14 0.15 -0.51 4.44 4.28 3kbpA1 PRO 427 HB2 -0.05 -0.08 0.19 -0.04 2.28 2.30 3kbpA1 PRO 427 HB3 -0.03 0.31 0.10 -0.04 2.02 2.35 3kbpA1 PRO 427 HG2 -0.11 -0.08 -0.07 -0.04 2.03 1.73 3kbpA1 PRO 427 HG3 -0.11 0.06 -0.03 -0.04 2.03 1.92 3kbpA1 PRO 427 HD2 -0.03 0.14 -0.25 -0.04 3.68 3.50 3kbpA1 PRO 427 HD3 -0.04 0.17 -0.49 -0.04 3.65 3.26 3kbpA1 VAL 428 H -0.26 0.55 -0.03 -0.55 8.24 7.95 3kbpA1 VAL 428 HA -0.13 0.12 0.64 -0.75 4.13 4.01 3kbpA1 VAL 428 HB -0.35 0.03 -0.11 -0.04 2.12 1.65 3kbpA1 VAL 428 HG13 -0.15 -0.03 0.02 -0.04 0.97 0.77 3kbpA1 VAL 428 HG23 -1.07 0.03 -0.14 -0.04 0.95 -0.26 3kbpA1 ASP 429 H 0.00 0.08 0.15 -0.55 8.40 8.09 3kbpA1 ASP 429 HA 0.08 0.03 0.42 -0.75 4.63 4.41 3kbpA1 ASP 429 HB2 0.03 0.01 0.17 -0.04 2.71 2.88 3kbpA1 ASP 429 HB3 0.05 0.01 0.22 -0.04 2.70 2.94 3kbpA1 ASP 430 H 0.12 0.21 0.33 -0.55 8.40 8.51 3kbpA1 ASP 430 HA 0.17 0.14 0.76 -0.75 4.63 4.94 3kbpA1 ASP 430 HB2 -0.31 0.13 0.30 -0.04 2.71 2.80 3kbpA1 ASP 430 HB3 -0.60 -0.02 0.15 -0.04 2.70 2.18 3kbpA1 SER 431 H 0.04 -0.06 -0.18 -0.55 8.46 7.71 3kbpA1 SER 431 HA -0.02 0.13 0.55 -0.75 4.49 4.39 3kbpA1 SER 431 HB2 0.02 -0.01 0.05 -0.04 3.95 3.97 3kbpA1 SER 431 HB3 0.01 0.00 0.07 -0.04 3.93 3.96 3kbpA1 THR 432 H -0.00 0.26 0.09 -0.55 8.28 8.08 3kbpA1 THR 432 HA 0.02 0.10 0.31 -0.75 4.39 4.06 3kbpA1 THR 432 HB 0.02 -0.01 0.06 -0.04 4.32 4.35 3kbpA1 THR 432 HG23 0.04 0.08 -0.06 -0.04 1.22 1.23