============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 67 rings ring int. center anis. iso. HIS 5 0.900 20.284 94.148 13.097 -99.200 -91.000 PHE 51 1.000 21.964 83.861 17.328 -99.200 -91.000 PHE 57 1.000 26.294 76.848 13.509 -99.200 -91.000 TYR 63 0.840 35.745 84.488 13.284 -99.200 -91.000 PHE 78 1.000 24.777 88.687 14.597 -99.200 -91.000 PHE 107 1.000 23.575 66.821 23.448 -99.200 -91.000 TYR 122 0.840 36.432 80.670 9.157 -99.200 -91.000 PHE 134 1.000 34.106 86.027 23.499 -99.200 -91.000 HIS 140 0.900 34.864 86.562 29.112 -99.200 -91.000 TYR 145 0.840 32.438 76.241 25.158 -99.200 -91.000 PHE 153 1.000 41.419 73.197 11.046 -99.200 -91.000 TYR 154 0.840 35.809 79.414 14.957 -99.200 -91.000 HIS 167 0.900 14.517 72.890 23.756 -99.200 -91.000 TYR 168 0.840 10.914 65.720 24.764 -99.200 -91.000 TYR 170 0.840 10.123 75.115 32.816 -99.200 -91.000 TYR 175 0.840 5.590 82.534 23.795 -99.200 -91.000 HIS 183 0.900 1.066 85.384 23.672 -99.200 -91.000 PHE 184 1.000 5.701 90.549 22.110 -99.200 -91.000 TRP 189 1.040 0.614 93.290 25.264 -99.200 -91.000 TRP6 189 1.020 2.379 92.271 26.422 -99.200 -91.000 PHE 195 1.000 15.111 92.227 33.796 -99.200 -91.000 HIS 202 0.900 16.591 88.051 44.334 -99.200 -91.000 HIS 205 0.900 16.929 91.918 39.700 -99.200 -91.000 HIS 223 0.900 13.172 86.958 25.103 -99.200 -91.000 HIS 236 0.900 16.471 75.135 32.253 -99.200 -91.000 PHE 237 1.000 14.923 71.862 34.325 -99.200 -91.000 TYR 243 0.840 13.344 84.045 35.655 -99.200 -91.000 TYR 250 0.840 5.905 92.377 36.443 -99.200 -91.000 TRP 274 1.040 24.332 87.789 19.938 -99.200 -91.000 TRP6 274 1.020 24.896 86.090 21.464 -99.200 -91.000 HIS 275 0.900 22.119 89.548 25.936 -99.200 -91.000 HIS 282 0.900 13.473 86.035 19.950 -99.200 -91.000 HIS 286 0.900 10.411 101.038 23.890 -99.200 -91.000 PHE 287 1.000 18.047 94.000 25.805 -99.200 -91.000 HIS 293 0.900 22.369 93.459 29.206 -99.200 -91.000 PHE 305 1.000 36.391 88.479 33.969 -99.200 -91.000 TYR 306 0.840 33.358 92.405 29.428 -99.200 -91.000 TYR 309 0.840 26.322 102.047 35.619 -99.200 -91.000 HIS 313 0.900 29.624 104.197 28.900 -99.200 -91.000 TYR 318 0.840 27.917 99.782 17.034 -99.200 -91.000 PHE 329 1.000 15.574 101.098 34.523 -99.200 -91.000 TYR 334 0.840 14.054 98.903 50.985 -99.200 -91.000 TYR 341 0.840 12.718 98.213 46.253 -99.200 -91.000 HIS 370 0.900 13.156 86.842 57.327 -99.200 -91.000 TRP 374 1.040 14.972 95.090 52.999 -99.200 -91.000 TRP6 374 1.020 16.935 95.111 51.669 -99.200 -91.000 PHE 375 1.000 17.848 90.421 47.944 -99.200 -91.000 TYR 377 0.840 7.934 90.968 44.961 -99.200 -91.000 PHE 396 1.000 27.906 64.628 55.398 -99.200 -91.000 PHE 399 1.000 37.647 58.821 48.330 -99.200 -91.000 TYR 403 0.840 50.192 51.900 53.502 -99.200 -91.000 HIS 437 0.900 30.077 40.988 45.670 -99.200 -91.000 PHE 445 1.000 42.912 44.808 43.242 -99.200 -91.000 HIS 451 0.900 42.165 57.878 37.637 -99.200 -91.000 PHE 459 1.000 27.651 57.790 37.373 -99.200 -91.000 TYR 479 0.840 48.417 54.648 41.822 -99.200 -91.000 PHE 485 1.000 37.099 61.391 37.972 -99.200 -91.000 PHE 496 1.000 36.154 64.078 48.151 -99.200 -91.000 PHE 497 1.000 33.674 67.877 54.900 -99.200 -91.000 HIS 500 0.900 47.007 59.730 55.075 -99.200 -91.000 HIS 507 0.900 48.375 49.469 64.501 -99.200 -91.000 TYR 517 0.840 49.038 44.443 54.749 -99.200 -91.000 PHE 528 1.000 47.895 43.921 49.817 -99.200 -91.000 TYR 535 0.840 48.197 55.556 50.701 -99.200 -91.000 PHE 547 1.000 42.192 50.883 64.778 -99.200 -91.000 HIS 557 0.900 34.306 64.079 69.832 -99.200 -91.000 PHE 568 1.000 28.159 69.944 55.589 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i2dA1 ALA 2 HA 0.15 0.35 0.20 -0.75 4.34 4.28 1i2dA1 ALA 2 HB3 0.16 -0.08 0.06 -0.04 1.41 1.51 1i2dA1 ASN 3 H 0.08 0.24 0.12 -0.55 8.53 8.43 1i2dA1 ASN 3 HA 0.03 0.03 0.67 -0.75 4.76 4.74 1i2dA1 ASN 3 HB2 0.03 0.02 -0.40 -0.04 2.88 2.49 1i2dA1 ASN 3 HB3 0.05 0.03 -0.26 -0.04 2.79 2.57 1i2dA1 ASN 3 HD21 0.01 0.80 0.30 -0.04 7.03 8.10 1i2dA1 ASN 3 HD22 0.01 0.06 0.09 -0.04 7.74 7.86 1i2dA1 ALA 4 H 0.03 0.08 0.13 -0.55 8.40 8.10 1i2dA1 ALA 4 HA 0.03 0.09 0.48 -0.75 4.34 4.19 1i2dA1 ALA 4 HB3 0.02 -0.02 0.09 -0.04 1.41 1.47 1i2dA1 PRO 5 HA 0.06 0.13 0.19 -0.51 4.44 4.31 1i2dA1 PRO 5 HB2 0.04 -0.10 -0.58 -0.04 2.28 1.60 1i2dA1 PRO 5 HB3 0.04 0.02 -0.08 -0.04 2.02 1.96 1i2dA1 PRO 5 HG2 0.01 -0.13 -0.10 -0.04 2.03 1.76 1i2dA1 PRO 5 HG3 0.01 0.14 0.06 -0.04 2.03 2.20 1i2dA1 PRO 5 HD2 0.02 0.08 0.03 -0.04 3.68 3.77 1i2dA1 PRO 5 HD3 0.02 0.19 0.22 -0.04 3.65 4.04 1i2dA1 HIS 6 H 0.17 0.18 0.04 -0.55 8.41 8.26 1i2dA1 HIS 6 HA 0.03 0.07 0.48 -0.75 4.63 4.46 1i2dA1 HIS 6 HB2 0.05 0.03 0.15 -0.04 3.26 3.46 1i2dA1 HIS 6 HB3 0.10 0.23 0.08 -0.04 3.20 3.56 1i2dA1 HIS 6 HD2 0.22 0.05 0.11 -0.04 6.97 7.30 1i2dA1 HIS 6 HE1 0.03 0.05 0.08 -0.04 7.75 7.86 1i2dA1 GLY 7 H -0.16 0.21 0.18 -0.55 8.43 8.11 1i2dA1 GLY 7 HA2 -0.15 -0.01 0.38 -0.51 4.01 3.72 1i2dA1 GLY 7 HA3 -0.09 0.14 0.78 -0.51 4.01 4.33 1i2dA1 GLY 8 H 0.01 0.46 -0.54 -0.55 8.43 7.81 1i2dA1 GLY 8 HA2 0.01 0.07 0.26 -0.51 4.01 3.84 1i2dA1 GLY 8 HA3 -0.01 0.10 0.54 -0.51 4.01 4.14 1i2dA1 VAL 9 H 0.00 0.19 -0.58 -0.55 8.24 7.30 1i2dA1 VAL 9 HA 0.00 0.25 1.03 -0.75 4.13 4.66 1i2dA1 VAL 9 HB -0.00 -0.03 -0.02 -0.04 2.12 2.03 1i2dA1 VAL 9 HG13 -0.00 0.00 -0.24 -0.04 0.97 0.70 1i2dA1 VAL 9 HG23 -0.00 0.02 -0.18 -0.04 0.95 0.74 1i2dA1 LEU 10 H 0.00 0.19 0.06 -0.55 8.37 8.08 1i2dA1 LEU 10 HA 0.01 0.11 0.56 -0.75 4.35 4.27 1i2dA1 LEU 10 HB2 -0.01 0.12 0.12 -0.04 1.64 1.83 1i2dA1 LEU 10 HB3 -0.01 -0.04 0.20 -0.04 1.64 1.75 1i2dA1 LEU 10 HG -0.03 -0.16 -0.30 -0.04 1.64 1.11 1i2dA1 LEU 10 HD13 -0.05 0.06 0.06 -0.04 0.93 0.95 1i2dA1 LEU 10 HD23 -0.05 -0.00 -0.00 -0.04 0.89 0.80 1i2dA1 LYS 11 H 0.02 0.22 0.20 -0.55 8.42 8.30 1i2dA1 LYS 11 HA -0.01 0.11 0.42 -0.75 4.32 4.09 1i2dA1 LYS 11 HB2 0.02 -0.01 0.20 -0.04 1.87 2.04 1i2dA1 LYS 11 HB3 -0.00 -0.05 0.27 -0.04 1.79 1.96 1i2dA1 LYS 11 HG2 0.01 0.29 -0.17 -0.04 1.46 1.55 1i2dA1 LYS 11 HG3 -0.00 -0.10 -0.01 -0.04 1.46 1.31 1i2dA1 LYS 11 HD2 0.00 -0.06 -0.31 -0.04 1.69 1.28 1i2dA1 LYS 11 HD3 0.02 0.09 0.04 -0.04 1.68 1.78 1i2dA1 LYS 11 HE2 -0.01 -0.06 -0.05 -0.04 2.99 2.83 1i2dA1 LYS 11 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.88 1i2dA1 ASP 12 H -0.02 0.51 -0.22 -0.55 8.40 8.12 1i2dA1 ASP 12 HA -0.04 0.09 0.31 -0.75 4.63 4.23 1i2dA1 ASP 12 HB2 -0.04 0.09 0.00 -0.04 2.71 2.72 1i2dA1 ASP 12 HB3 -0.03 0.02 0.19 -0.04 2.70 2.85 1i2dA1 LEU 13 H -0.03 0.54 0.21 -0.55 8.37 8.54 1i2dA1 LEU 13 HA -0.02 0.02 0.36 -0.75 4.35 3.96 1i2dA1 LEU 13 HB2 -0.03 0.00 0.13 -0.04 1.64 1.69 1i2dA1 LEU 13 HB3 -0.02 -0.08 0.04 -0.04 1.64 1.54 1i2dA1 LEU 13 HG -0.03 0.21 0.05 -0.04 1.64 1.82 1i2dA1 LEU 13 HD13 -0.03 0.04 -0.08 -0.04 0.93 0.81 1i2dA1 LEU 13 HD23 -0.02 -0.04 -0.09 -0.04 0.89 0.71 1i2dA1 LEU 14 H -0.04 0.43 -0.11 -0.55 8.37 8.11 1i2dA1 LEU 14 HA -0.03 0.08 0.37 -0.75 4.35 4.02 1i2dA1 LEU 14 HB2 -0.04 -0.02 0.02 -0.04 1.64 1.57 1i2dA1 LEU 14 HB3 -0.03 0.02 -0.10 -0.04 1.64 1.49 1i2dA1 LEU 14 HG -0.04 -0.02 -0.13 -0.04 1.64 1.41 1i2dA1 LEU 14 HD13 -0.05 -0.01 -0.11 -0.04 0.93 0.73 1i2dA1 LEU 14 HD23 -0.03 0.02 -0.30 -0.04 0.89 0.53 1i2dA1 ALA 15 H -0.03 0.13 -0.21 -0.55 8.40 7.75 1i2dA1 ALA 15 HA -0.02 0.07 0.50 -0.75 4.34 4.13 1i2dA1 ALA 15 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 1i2dA1 ARG 16 H -0.02 0.56 -0.07 -0.55 8.46 8.37 1i2dA1 ARG 16 HA -0.01 0.03 0.39 -0.75 4.34 3.99 1i2dA1 ARG 16 HB2 -0.01 0.04 0.06 -0.04 1.90 1.94 1i2dA1 ARG 16 HB3 -0.01 0.02 0.17 -0.04 1.80 1.94 1i2dA1 ARG 16 HG2 -0.01 -0.01 -0.19 -0.04 1.67 1.42 1i2dA1 ARG 16 HG3 -0.01 -0.02 0.02 -0.04 1.67 1.62 1i2dA1 ARG 16 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.12 1i2dA1 ARG 16 HD3 -0.01 0.00 -0.03 -0.04 3.22 3.14 1i2dA1 ASP 17 H -0.01 0.55 -0.07 -0.55 8.40 8.32 1i2dA1 ASP 17 HA -0.01 0.09 0.61 -0.75 4.63 4.58 1i2dA1 ASP 17 HB2 -0.01 0.14 0.16 -0.04 2.71 2.96 1i2dA1 ASP 17 HB3 -0.01 -0.03 0.17 -0.04 2.70 2.78 1i2dA1 ALA 18 H -0.01 0.37 -0.63 -0.55 8.40 7.58 1i2dA1 ALA 18 HA -0.01 0.03 0.33 -0.75 4.34 3.93 1i2dA1 ALA 18 HB3 -0.02 0.04 0.12 -0.04 1.41 1.51 1i2dA1 PRO 19 HA -0.01 0.06 0.53 -0.51 4.44 4.51 1i2dA1 PRO 19 HB2 -0.01 0.02 -0.01 -0.04 2.28 2.25 1i2dA1 PRO 19 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.07 1i2dA1 PRO 19 HG2 -0.01 0.07 0.09 -0.04 2.03 2.14 1i2dA1 PRO 19 HG3 -0.01 0.00 0.06 -0.04 2.03 2.04 1i2dA1 PRO 19 HD2 -0.01 0.24 0.02 -0.04 3.68 3.88 1i2dA1 PRO 19 HD3 -0.01 0.17 0.10 -0.04 3.65 3.87 1i2dA1 ARG 20 H -0.01 0.38 -0.43 -0.55 8.46 7.85 1i2dA1 ARG 20 HA -0.00 0.11 0.77 -0.75 4.34 4.46 1i2dA1 ARG 20 HB2 -0.01 0.16 0.06 -0.04 1.90 2.07 1i2dA1 ARG 20 HB3 -0.00 -0.11 0.15 -0.04 1.80 1.80 1i2dA1 ARG 20 HG2 -0.00 -0.01 -0.03 -0.04 1.67 1.59 1i2dA1 ARG 20 HG3 -0.00 0.03 -0.06 -0.04 1.67 1.59 1i2dA1 ARG 20 HD2 -0.00 -0.04 -0.00 -0.04 3.22 3.13 1i2dA1 ARG 20 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.15 1i2dA1 GLN 21 H -0.01 0.42 -0.32 -0.55 8.47 8.02 1i2dA1 GLN 21 HA -0.01 0.13 0.37 -0.75 4.36 4.10 1i2dA1 GLN 21 HB2 -0.01 0.29 0.25 -0.04 2.15 2.63 1i2dA1 GLN 21 HB3 -0.01 -0.14 0.15 -0.04 2.02 1.98 1i2dA1 GLN 21 HG2 -0.01 0.13 0.10 -0.04 2.40 2.58 1i2dA1 GLN 21 HG3 -0.01 -0.05 0.07 -0.04 2.39 2.35 1i2dA1 GLN 21 HE21 -0.01 -0.15 -0.00 -0.04 6.97 6.76 1i2dA1 GLN 21 HE22 -0.01 0.79 0.25 -0.04 7.69 8.68 1i2dA1 ALA 22 H -0.01 0.17 -0.05 -0.55 8.40 7.97 1i2dA1 ALA 22 HA -0.00 0.06 0.42 -0.75 4.34 4.06 1i2dA1 ALA 22 HB3 -0.00 0.01 0.09 -0.04 1.41 1.46 1i2dA1 GLU 23 H -0.00 0.15 -0.26 -0.55 8.60 7.94 1i2dA1 GLU 23 HA -0.00 0.01 0.36 -0.75 4.29 3.90 1i2dA1 GLU 23 HB2 -0.00 0.14 0.10 -0.04 2.09 2.29 1i2dA1 GLU 23 HB3 -0.00 -0.02 0.01 -0.04 1.99 1.94 1i2dA1 GLU 23 HG2 -0.00 -0.01 0.03 -0.04 2.34 2.32 1i2dA1 GLU 23 HG3 -0.00 -0.09 0.05 -0.04 2.34 2.25 1i2dA1 LEU 24 H -0.00 0.71 -0.02 -0.55 8.37 8.52 1i2dA1 LEU 24 HA 0.00 -0.02 0.34 -0.75 4.35 3.92 1i2dA1 LEU 24 HB2 -0.00 0.16 0.08 -0.04 1.64 1.84 1i2dA1 LEU 24 HB3 0.00 -0.07 -0.14 -0.04 1.64 1.39 1i2dA1 LEU 24 HG -0.00 -0.04 0.00 -0.04 1.64 1.56 1i2dA1 LEU 24 HD13 -0.00 0.01 -0.14 -0.04 0.93 0.76 1i2dA1 LEU 24 HD23 0.00 -0.03 -0.08 -0.04 0.89 0.74 1i2dA1 ALA 25 H -0.00 0.69 -0.20 -0.55 8.40 8.34 1i2dA1 ALA 25 HA -0.00 -0.01 0.32 -0.75 4.34 3.90 1i2dA1 ALA 25 HB3 -0.00 0.04 0.11 -0.04 1.41 1.51 1i2dA1 ALA 26 H -0.00 0.62 0.02 -0.55 8.40 8.50 1i2dA1 ALA 26 HA 0.00 -0.01 0.43 -0.75 4.34 4.00 1i2dA1 ALA 26 HB3 0.00 0.02 0.12 -0.04 1.41 1.51 1i2dA1 GLU 27 H 0.00 0.75 -0.08 -0.55 8.60 8.73 1i2dA1 GLU 27 HA 0.00 -0.02 0.37 -0.75 4.29 3.89 1i2dA1 GLU 27 HB2 0.00 -0.05 0.08 -0.04 2.09 2.07 1i2dA1 GLU 27 HB3 0.00 0.10 0.07 -0.04 1.99 2.13 1i2dA1 GLU 27 HG2 0.01 0.02 -0.28 -0.04 2.34 2.04 1i2dA1 GLU 27 HG3 0.01 -0.04 0.04 -0.04 2.34 2.31 1i2dA1 ALA 28 H 0.00 0.47 -0.53 -0.55 8.40 7.80 1i2dA1 ALA 28 HA 0.01 -0.01 0.44 -0.75 4.34 4.03 1i2dA1 ALA 28 HB3 0.01 0.02 0.03 -0.04 1.41 1.42 1i2dA1 GLU 29 H 0.00 0.47 -0.15 -0.55 8.60 8.38 1i2dA1 GLU 29 HA 0.01 -0.01 0.43 -0.75 4.29 3.96 1i2dA1 GLU 29 HB2 0.00 0.12 0.05 -0.04 2.09 2.22 1i2dA1 GLU 29 HB3 0.00 -0.09 0.09 -0.04 1.99 1.95 1i2dA1 GLU 29 HG2 0.00 0.24 0.11 -0.04 2.34 2.64 1i2dA1 GLU 29 HG3 0.00 -0.09 0.05 -0.04 2.34 2.26 1i2dA1 SER 30 H 0.01 0.27 -0.56 -0.55 8.46 7.63 1i2dA1 SER 30 HA 0.00 0.15 0.85 -0.75 4.49 4.74 1i2dA1 SER 30 HB2 0.00 0.08 0.02 -0.04 3.95 4.01 1i2dA1 SER 30 HB3 0.00 -0.09 0.07 -0.04 3.93 3.87 1i2dA1 LEU 31 H 0.01 0.17 -0.08 -0.55 8.37 7.92 1i2dA1 LEU 31 HA 0.01 0.14 0.73 -0.75 4.35 4.47 1i2dA1 LEU 31 HB2 0.01 -0.13 -0.08 -0.04 1.64 1.41 1i2dA1 LEU 31 HB3 0.01 0.22 0.27 -0.04 1.64 2.10 1i2dA1 LEU 31 HG 0.01 0.13 0.09 -0.04 1.64 1.83 1i2dA1 LEU 31 HD13 0.02 -0.03 -0.32 -0.04 0.93 0.56 1i2dA1 LEU 31 HD23 0.01 -0.04 -0.03 -0.04 0.89 0.80 1i2dA1 PRO 32 HA 0.01 0.04 0.56 -0.51 4.44 4.54 1i2dA1 PRO 32 HB2 0.01 -0.04 0.03 -0.04 2.28 2.24 1i2dA1 PRO 32 HB3 0.01 0.07 0.16 -0.04 2.02 2.22 1i2dA1 PRO 32 HG2 0.01 -0.10 0.12 -0.04 2.03 2.02 1i2dA1 PRO 32 HG3 0.01 0.13 0.08 -0.04 2.03 2.21 1i2dA1 PRO 32 HD2 0.01 0.22 0.32 -0.04 3.68 4.18 1i2dA1 PRO 32 HD3 0.01 0.14 0.23 -0.04 3.65 3.99 1i2dA1 ALA 33 H 0.01 0.14 0.22 -0.55 8.40 8.22 1i2dA1 ALA 33 HA 0.02 0.10 0.97 -0.75 4.34 4.67 1i2dA1 ALA 33 HB3 0.02 0.01 0.00 -0.04 1.41 1.40 1i2dA1 VAL 34 H 0.03 0.88 0.40 -0.55 8.24 9.00 1i2dA1 VAL 34 HA 0.02 0.13 0.89 -0.75 4.13 4.42 1i2dA1 VAL 34 HB 0.02 0.03 0.08 -0.04 2.12 2.21 1i2dA1 VAL 34 HG13 0.01 -0.04 -0.23 -0.04 0.97 0.67 1i2dA1 VAL 34 HG23 0.01 0.00 -0.13 -0.04 0.95 0.79 1i2dA1 THR 35 H 0.04 0.17 0.10 -0.55 8.28 8.03 1i2dA1 THR 35 HA 0.07 0.13 0.94 -0.75 4.39 4.78 1i2dA1 THR 35 HB 0.05 -0.02 0.11 -0.04 4.32 4.43 1i2dA1 THR 35 HG23 0.14 -0.00 -0.18 -0.04 1.22 1.14 1i2dA1 LEU 36 H 0.12 0.52 0.29 -0.55 8.37 8.75 1i2dA1 LEU 36 HA 0.07 0.07 0.59 -0.75 4.35 4.33 1i2dA1 LEU 36 HB2 0.15 0.01 0.06 -0.04 1.64 1.82 1i2dA1 LEU 36 HB3 0.14 -0.05 -0.04 -0.04 1.64 1.64 1i2dA1 LEU 36 HG 0.09 0.05 -0.02 -0.04 1.64 1.72 1i2dA1 LEU 36 HD13 0.16 0.00 -0.20 -0.04 0.93 0.85 1i2dA1 LEU 36 HD23 0.02 -0.01 -0.12 -0.04 0.89 0.74 1i2dA1 THR 37 H 0.08 0.07 0.20 -0.55 8.28 8.08 1i2dA1 THR 37 HA -0.02 0.21 0.57 -0.75 4.39 4.40 1i2dA1 THR 37 HB 0.07 0.02 0.16 -0.04 4.32 4.53 1i2dA1 THR 37 HG23 0.02 0.06 0.09 -0.04 1.22 1.35 1i2dA1 GLU 38 H 0.04 0.23 0.16 -0.55 8.60 8.49 1i2dA1 GLU 38 HA 0.37 0.10 0.39 -0.75 4.29 4.40 1i2dA1 GLU 38 HB2 0.18 0.06 0.15 -0.04 2.09 2.44 1i2dA1 GLU 38 HB3 0.12 -0.01 0.13 -0.04 1.99 2.19 1i2dA1 GLU 38 HG2 0.13 0.01 -0.18 -0.04 2.34 2.26 1i2dA1 GLU 38 HG3 0.23 -0.02 0.03 -0.04 2.34 2.55 1i2dA1 ARG 39 H 0.14 0.13 -0.09 -0.55 8.46 8.09 1i2dA1 ARG 39 HA 0.09 0.13 0.41 -0.75 4.34 4.23 1i2dA1 ARG 39 HB2 -0.05 0.08 0.07 -0.04 1.90 1.95 1i2dA1 ARG 39 HB3 0.15 -0.03 0.01 -0.04 1.80 1.89 1i2dA1 ARG 39 HG2 0.13 -0.09 -0.00 -0.04 1.67 1.67 1i2dA1 ARG 39 HG3 -0.02 0.10 0.02 -0.04 1.67 1.72 1i2dA1 ARG 39 HD2 0.17 -0.04 -0.09 -0.04 3.22 3.23 1i2dA1 ARG 39 HD3 0.12 -0.01 -0.10 -0.04 3.22 3.20 1i2dA1 GLN 40 H 0.15 0.10 -0.33 -0.55 8.47 7.83 1i2dA1 GLN 40 HA 0.23 0.11 0.51 -0.75 4.36 4.46 1i2dA1 GLN 40 HB2 0.10 0.01 0.11 -0.04 2.15 2.32 1i2dA1 GLN 40 HB3 0.01 0.03 0.05 -0.04 2.02 2.07 1i2dA1 GLN 40 HG2 -0.06 0.09 0.10 -0.04 2.40 2.49 1i2dA1 GLN 40 HG3 0.09 -0.06 0.04 -0.04 2.39 2.41 1i2dA1 GLN 40 HE21 -0.02 0.21 0.11 -0.04 6.97 7.23 1i2dA1 GLN 40 HE22 -0.03 -0.13 0.13 -0.04 7.69 7.62 1i2dA1 LEU 41 H 0.18 0.47 -0.23 -0.55 8.37 8.25 1i2dA1 LEU 41 HA 0.14 0.01 0.44 -0.75 4.35 4.19 1i2dA1 LEU 41 HB2 0.20 0.14 0.13 -0.04 1.64 2.07 1i2dA1 LEU 41 HB3 0.10 0.04 -0.07 -0.04 1.64 1.67 1i2dA1 LEU 41 HG 0.14 0.01 -0.06 -0.04 1.64 1.69 1i2dA1 LEU 41 HD13 -0.07 -0.02 -0.01 -0.04 0.93 0.78 1i2dA1 LEU 41 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.84 1i2dA1 CYS 42 H 0.14 0.32 -0.30 -0.55 8.50 8.11 1i2dA1 CYS 42 HA 0.06 0.12 0.48 -0.75 4.58 4.49 1i2dA1 CYS 42 HB2 0.14 0.09 0.14 -0.04 2.97 3.30 1i2dA1 CYS 42 HB3 0.09 -0.05 -0.02 -0.04 2.97 2.95 1i2dA1 ASP 43 H 0.23 0.43 -0.15 -0.55 8.40 8.36 1i2dA1 ASP 43 HA 0.29 0.04 0.36 -0.75 4.63 4.56 1i2dA1 ASP 43 HB2 0.46 0.05 0.16 -0.04 2.71 3.34 1i2dA1 ASP 43 HB3 0.45 -0.05 -0.05 -0.04 2.70 3.02 1i2dA1 LEU 44 H 0.22 0.65 -0.22 -0.55 8.37 8.48 1i2dA1 LEU 44 HA -0.11 -0.01 0.25 -0.75 4.35 3.72 1i2dA1 LEU 44 HB2 0.31 0.02 0.02 -0.04 1.64 1.95 1i2dA1 LEU 44 HB3 0.13 0.07 0.06 -0.04 1.64 1.85 1i2dA1 LEU 44 HG 0.01 -0.01 -0.24 -0.04 1.64 1.36 1i2dA1 LEU 44 HD13 0.05 -0.01 -0.07 -0.04 0.93 0.86 1i2dA1 LEU 44 HD23 0.08 -0.00 -0.12 -0.04 0.89 0.81 1i2dA1 GLU 45 H 0.01 0.45 -0.43 -0.55 8.60 8.09 1i2dA1 GLU 45 HA -0.05 -0.01 0.35 -0.75 4.29 3.83 1i2dA1 GLU 45 HB2 0.01 0.06 0.13 -0.04 2.09 2.25 1i2dA1 GLU 45 HB3 -0.02 0.14 0.13 -0.04 1.99 2.19 1i2dA1 GLU 45 HG2 -0.03 -0.02 -0.15 -0.04 2.34 2.09 1i2dA1 GLU 45 HG3 -0.02 -0.08 0.03 -0.04 2.34 2.23 1i2dA1 LEU 46 H -0.21 0.52 -0.21 -0.55 8.37 7.92 1i2dA1 LEU 46 HA -0.27 0.02 0.42 -0.75 4.35 3.77 1i2dA1 LEU 46 HB2 -1.02 0.11 0.01 -0.04 1.64 0.70 1i2dA1 LEU 46 HB3 -1.31 -0.05 -0.10 -0.04 1.64 0.14 1i2dA1 LEU 46 HG -0.20 0.05 -0.12 -0.04 1.64 1.32 1i2dA1 LEU 46 HD13 -0.15 -0.02 -0.22 -0.04 0.93 0.50 1i2dA1 LEU 46 HD23 -0.10 -0.01 -0.07 -0.04 0.89 0.67 1i2dA1 ILE 47 H -0.24 0.45 -0.36 -0.55 8.25 7.55 1i2dA1 ILE 47 HA -0.06 0.05 0.42 -0.75 4.18 3.83 1i2dA1 ILE 47 HB -0.18 0.04 0.10 -0.04 1.89 1.82 1i2dA1 ILE 47 HG12 0.06 -0.02 -0.14 -0.04 1.49 1.35 1i2dA1 ILE 47 HG13 0.05 0.12 -0.09 -0.04 1.21 1.25 1i2dA1 ILE 47 HG23 -0.11 -0.02 -0.30 -0.04 0.93 0.46 1i2dA1 ILE 47 HD13 -0.65 -0.06 -0.36 -0.04 0.88 -0.22 1i2dA1 MET 48 H -0.10 0.65 0.01 -0.55 8.47 8.48 1i2dA1 MET 48 HA -0.06 0.00 0.20 -0.75 4.52 3.92 1i2dA1 MET 48 HB2 -0.06 0.10 0.06 -0.04 2.15 2.22 1i2dA1 MET 48 HB3 -0.04 -0.11 -0.01 -0.04 2.03 1.83 1i2dA1 MET 48 HG2 -0.04 -0.06 -0.10 -0.04 2.63 2.39 1i2dA1 MET 48 HG3 -0.06 0.14 0.06 -0.04 2.56 2.66 1i2dA1 MET 48 HE3 -0.03 0.09 -0.08 -0.04 2.10 2.04 1i2dA1 ASN 49 H -0.11 0.33 -0.50 -0.55 8.53 7.71 1i2dA1 ASN 49 HA -0.06 0.08 0.98 -0.75 4.76 5.01 1i2dA1 ASN 49 HB2 -0.07 -0.11 0.22 -0.04 2.88 2.88 1i2dA1 ASN 49 HB3 -0.06 0.02 0.06 -0.04 2.79 2.77 1i2dA1 ASN 49 HD21 -0.02 -0.01 -0.03 -0.04 7.03 6.94 1i2dA1 ASN 49 HD22 -0.03 -0.03 0.01 -0.04 7.74 7.65 1i2dA1 GLY 50 H -0.08 0.63 -0.16 -0.55 8.43 8.28 1i2dA1 GLY 50 HA2 -0.02 0.10 0.21 -0.51 4.01 3.79 1i2dA1 GLY 50 HA3 -0.06 0.08 0.48 -0.51 4.01 3.99 1i2dA1 GLY 51 H -0.14 0.09 -0.19 -0.55 8.43 7.65 1i2dA1 GLY 51 HA2 -0.11 0.10 0.34 -0.51 4.01 3.83 1i2dA1 GLY 51 HA3 -0.09 -0.05 0.30 -0.51 4.01 3.66 1i2dA1 PHE 52 H 0.09 0.29 -0.27 -0.55 8.34 7.90 1i2dA1 PHE 52 HA 0.30 0.18 0.73 -0.75 4.62 5.07 1i2dA1 PHE 52 HB2 0.12 0.03 -0.10 -0.04 3.15 3.16 1i2dA1 PHE 52 HB3 0.31 -0.08 0.08 -0.04 3.06 3.33 1i2dA1 PHE 52 HD2 0.17 0.12 -0.28 -0.04 7.28 7.24 1i2dA1 PHE 52 HE2 0.06 -0.04 -0.10 -0.04 7.38 7.26 1i2dA1 PHE 52 HZ 0.46 -0.07 -0.11 -0.04 7.32 7.55 1i2dA1 SER 53 H 0.17 0.55 -0.30 -0.55 8.46 8.33 1i2dA1 SER 53 HA 0.11 0.04 0.31 -0.75 4.49 4.21 1i2dA1 SER 53 HB2 0.12 -0.01 0.16 -0.04 3.95 4.18 1i2dA1 SER 53 HB3 0.09 0.22 0.09 -0.04 3.93 4.29 1i2dA1 PRO 54 HA 0.05 0.08 0.39 -0.51 4.44 4.45 1i2dA1 PRO 54 HB2 -0.01 -0.07 0.05 -0.04 2.28 2.20 1i2dA1 PRO 54 HB3 -0.00 0.09 0.16 -0.04 2.02 2.23 1i2dA1 PRO 54 HG2 -0.03 -0.09 -0.05 -0.04 2.03 1.83 1i2dA1 PRO 54 HG3 -0.00 -0.05 0.02 -0.04 2.03 1.96 1i2dA1 PRO 54 HD2 0.40 0.10 0.08 -0.04 3.68 4.22 1i2dA1 PRO 54 HD3 0.20 0.12 0.23 -0.04 3.65 4.16 1i2dA1 LEU 55 H -0.03 0.40 0.07 -0.55 8.37 8.27 1i2dA1 LEU 55 HA -0.12 -0.11 0.38 -0.75 4.35 3.74 1i2dA1 LEU 55 HB2 -0.50 0.05 0.13 -0.04 1.64 1.27 1i2dA1 LEU 55 HB3 0.05 0.03 -0.00 -0.04 1.64 1.69 1i2dA1 LEU 55 HG -0.06 -0.05 0.00 -0.04 1.64 1.50 1i2dA1 LEU 55 HD13 -0.21 -0.04 0.04 -0.04 0.93 0.67 1i2dA1 LEU 55 HD23 -0.17 -0.01 0.03 -0.04 0.89 0.69 1i2dA1 GLU 56 H -0.05 0.03 0.10 -0.55 8.60 8.13 1i2dA1 GLU 56 HA -0.02 0.20 0.66 -0.75 4.29 4.37 1i2dA1 GLU 56 HB2 -0.02 -0.01 0.22 -0.04 2.09 2.24 1i2dA1 GLU 56 HB3 -0.01 0.19 -0.08 -0.04 1.99 2.05 1i2dA1 GLU 56 HG2 -0.02 -0.02 0.03 -0.04 2.34 2.29 1i2dA1 GLU 56 HG3 -0.01 -0.11 0.12 -0.04 2.34 2.29 1i2dA1 GLY 57 H -0.07 0.35 0.09 -0.55 8.43 8.25 1i2dA1 GLY 57 HA2 -0.13 0.01 0.31 -0.51 4.01 3.69 1i2dA1 GLY 57 HA3 -0.02 0.24 0.60 -0.51 4.01 4.31 1i2dA1 PHE 58 H 0.07 0.26 0.14 -0.55 8.34 8.26 1i2dA1 PHE 58 HA 0.06 0.13 0.57 -0.75 4.62 4.63 1i2dA1 PHE 58 HB2 0.06 0.09 0.15 -0.04 3.15 3.41 1i2dA1 PHE 58 HB3 0.05 -0.10 0.03 -0.04 3.06 2.99 1i2dA1 PHE 58 HD2 0.06 0.03 -0.25 -0.04 7.28 7.08 1i2dA1 PHE 58 HE2 0.09 0.00 -0.14 -0.04 7.38 7.29 1i2dA1 PHE 58 HZ 0.09 0.09 -0.06 -0.04 7.32 7.40 1i2dA1 MET 59 H 0.16 0.66 0.34 -0.55 8.47 9.08 1i2dA1 MET 59 HA 0.07 -0.02 0.30 -0.75 4.52 4.11 1i2dA1 MET 59 HB2 0.17 -0.01 0.02 -0.04 2.15 2.29 1i2dA1 MET 59 HB3 0.15 -0.06 -0.04 -0.04 2.03 2.04 1i2dA1 MET 59 HG2 -0.08 -0.02 0.03 -0.04 2.63 2.52 1i2dA1 MET 59 HG3 -0.02 0.18 0.19 -0.04 2.56 2.87 1i2dA1 MET 59 HE3 -0.24 0.05 -0.03 -0.04 2.10 1.84 1i2dA1 ASN 60 H 0.07 0.12 0.20 -0.55 8.53 8.38 1i2dA1 ASN 60 HA 0.22 0.15 0.80 -0.75 4.76 5.18 1i2dA1 ASN 60 HB2 -0.01 -0.04 0.13 -0.04 2.88 2.92 1i2dA1 ASN 60 HB3 0.06 0.09 0.08 -0.04 2.79 2.98 1i2dA1 ASN 60 HD21 -0.00 0.09 -0.00 -0.04 7.03 7.07 1i2dA1 ASN 60 HD22 0.02 0.08 0.00 -0.04 7.74 7.80 1i2dA1 GLN 61 H -0.47 0.19 0.11 -0.55 8.47 7.75 1i2dA1 GLN 61 HA -0.46 0.07 0.16 -0.75 4.36 3.37 1i2dA1 GLN 61 HB2 -1.53 -0.00 0.11 -0.04 2.15 0.69 1i2dA1 GLN 61 HB3 -0.41 0.06 0.04 -0.04 2.02 1.67 1i2dA1 GLN 61 HG2 -0.23 0.01 -0.04 -0.04 2.40 2.10 1i2dA1 GLN 61 HG3 -0.65 -0.00 -0.00 -0.04 2.39 1.69 1i2dA1 GLN 61 HE21 -0.05 0.06 -0.03 -0.04 6.97 6.91 1i2dA1 GLN 61 HE22 -0.07 0.01 -0.06 -0.04 7.69 7.53 1i2dA1 ALA 62 H -0.10 0.06 -0.24 -0.55 8.40 7.57 1i2dA1 ALA 62 HA -0.04 0.14 0.34 -0.75 4.34 4.03 1i2dA1 ALA 62 HB3 -0.03 0.02 0.04 -0.04 1.41 1.41 1i2dA1 ASP 63 H -0.00 0.04 -0.19 -0.55 8.40 7.70 1i2dA1 ASP 63 HA -0.02 -0.12 0.46 -0.75 4.63 4.20 1i2dA1 ASP 63 HB2 0.02 -0.06 0.19 -0.04 2.71 2.81 1i2dA1 ASP 63 HB3 -0.04 0.10 -0.04 -0.04 2.70 2.67 1i2dA1 TYR 64 H 0.15 0.73 -0.06 -0.55 8.29 8.56 1i2dA1 TYR 64 HA 0.02 0.01 0.25 -0.75 4.56 4.09 1i2dA1 TYR 64 HB2 0.19 0.01 -0.25 -0.04 3.06 2.96 1i2dA1 TYR 64 HB3 0.05 -0.05 -0.03 -0.04 2.98 2.91 1i2dA1 TYR 64 HD2 0.11 0.05 -0.36 -0.04 7.15 6.91 1i2dA1 TYR 64 HE2 0.19 0.02 -0.15 -0.04 6.85 6.87 1i2dA1 ASP 65 H 0.23 0.69 -0.08 -0.55 8.40 8.69 1i2dA1 ASP 65 HA 0.24 -0.04 0.31 -0.75 4.63 4.39 1i2dA1 ASP 65 HB2 0.06 0.13 0.10 -0.04 2.71 2.95 1i2dA1 ASP 65 HB3 0.07 0.01 -0.04 -0.04 2.70 2.70 1i2dA1 ARG 66 H 0.03 0.36 -0.27 -0.55 8.46 8.02 1i2dA1 ARG 66 HA 0.01 0.00 0.35 -0.75 4.34 3.95 1i2dA1 ARG 66 HB2 0.00 -0.05 0.02 -0.04 1.90 1.84 1i2dA1 ARG 66 HB3 -0.00 0.04 0.01 -0.04 1.80 1.80 1i2dA1 ARG 66 HG2 0.01 -0.03 -0.68 -0.04 1.67 0.93 1i2dA1 ARG 66 HG3 0.01 -0.11 0.04 -0.04 1.67 1.56 1i2dA1 ARG 66 HD2 0.01 0.00 -0.05 -0.04 3.22 3.14 1i2dA1 ARG 66 HD3 0.01 -0.06 -0.07 -0.04 3.22 3.06 1i2dA1 VAL 67 H -0.07 0.39 -0.44 -0.55 8.24 7.57 1i2dA1 VAL 67 HA -0.06 -0.00 0.86 -0.75 4.13 4.17 1i2dA1 VAL 67 HB -0.22 -0.04 0.07 -0.04 2.12 1.89 1i2dA1 VAL 67 HG13 -0.14 0.05 -0.36 -0.04 0.97 0.48 1i2dA1 VAL 67 HG23 -0.04 0.06 -0.22 -0.04 0.95 0.71 1i2dA1 CYS 68 H -0.29 0.61 0.16 -0.55 8.50 8.43 1i2dA1 CYS 68 HA -0.24 -0.03 0.23 -0.75 4.58 3.79 1i2dA1 CYS 68 HB2 -0.22 -0.11 0.00 -0.04 2.97 2.61 1i2dA1 CYS 68 HB3 -0.01 0.01 0.05 -0.04 2.97 2.98 1i2dA1 GLU 69 H -0.05 0.03 -1.04 -0.55 8.60 7.00 1i2dA1 GLU 69 HA -0.03 0.23 1.01 -0.75 4.29 4.74 1i2dA1 GLU 69 HB2 0.00 -0.03 0.06 -0.04 2.09 2.08 1i2dA1 GLU 69 HB3 0.00 -0.06 -0.24 -0.04 1.99 1.66 1i2dA1 GLU 69 HG2 0.01 0.21 -0.06 -0.04 2.34 2.45 1i2dA1 GLU 69 HG3 0.01 -0.03 -0.19 -0.04 2.34 2.09 1i2dA1 ASP 70 H -0.02 0.26 -0.10 -0.55 8.40 7.99 1i2dA1 ASP 70 HA 0.02 0.25 1.08 -0.75 4.63 5.23 1i2dA1 ASN 71 H -0.04 0.33 0.17 -0.55 8.53 8.45 1i2dA1 ASN 71 HA -0.07 0.05 0.30 -0.75 4.76 4.29 1i2dA1 ASN 71 HB2 0.06 0.22 -0.22 -0.04 2.88 2.91 1i2dA1 ASN 71 HB3 -0.17 -0.14 0.18 -0.04 2.79 2.62 1i2dA1 ASN 71 HD21 0.01 -0.02 -0.04 -0.04 7.03 6.94 1i2dA1 ASN 71 HD22 0.12 0.04 -0.14 -0.04 7.74 7.71 1i2dA1 ARG 72 H -0.00 0.47 -0.15 -0.55 8.46 8.23 1i2dA1 ARG 72 HA 0.05 0.17 0.72 -0.75 4.34 4.54 1i2dA1 ARG 72 HB2 0.03 -0.06 -0.19 -0.04 1.90 1.64 1i2dA1 ARG 72 HB3 0.03 0.02 -0.19 -0.04 1.80 1.62 1i2dA1 ARG 72 HG2 0.07 0.19 -0.25 -0.04 1.67 1.64 1i2dA1 ARG 72 HG3 0.07 0.09 -0.37 -0.04 1.67 1.42 1i2dA1 ARG 72 HD2 0.06 -0.05 -0.08 -0.04 3.22 3.10 1i2dA1 ARG 72 HD3 0.05 -0.02 -0.03 -0.04 3.22 3.18 1i2dA1 LEU 73 H 0.04 0.69 0.02 -0.55 8.37 8.57 1i2dA1 LEU 73 HA -0.03 0.13 0.63 -0.75 4.35 4.32 1i2dA1 LEU 73 HB2 -0.02 0.02 -0.01 -0.04 1.64 1.59 1i2dA1 LEU 73 HB3 -0.07 -0.16 0.03 -0.04 1.64 1.40 1i2dA1 LEU 73 HG -0.02 0.13 -0.22 -0.04 1.64 1.48 1i2dA1 LEU 73 HD13 -0.23 0.01 -0.10 -0.04 0.93 0.57 1i2dA1 LEU 73 HD23 -0.29 -0.00 -0.08 -0.04 0.89 0.47 1i2dA1 ALA 74 H -0.02 0.05 0.07 -0.55 8.40 7.95 1i2dA1 ALA 74 HA -0.01 0.15 0.29 -0.75 4.34 4.02 1i2dA1 ALA 74 HB3 -0.01 -0.00 -0.04 -0.04 1.41 1.31 1i2dA1 ASP 75 H -0.02 -0.01 -0.41 -0.55 8.40 7.41 1i2dA1 ASP 75 HA -0.01 0.11 0.40 -0.75 4.63 4.38 1i2dA1 ASP 75 HB2 -0.02 0.07 0.14 -0.04 2.71 2.86 1i2dA1 ASP 75 HB3 -0.02 -0.05 0.04 -0.04 2.70 2.63 1i2dA1 GLY 76 H 0.00 0.83 -0.66 -0.55 8.43 8.05 1i2dA1 GLY 76 HA2 0.02 0.02 0.28 -0.51 4.01 3.82 1i2dA1 GLY 76 HA3 0.01 0.14 0.64 -0.51 4.01 4.29 1i2dA1 ASN 77 H -0.01 0.01 -0.48 -0.55 8.53 7.50 1i2dA1 ASN 77 HA -0.00 0.08 0.42 -0.75 4.76 4.50 1i2dA1 ASN 77 HB2 0.00 -0.17 -0.01 -0.04 2.88 2.66 1i2dA1 ASN 77 HB3 -0.04 0.16 -0.04 -0.04 2.79 2.83 1i2dA1 ASN 77 HD21 -0.15 0.01 0.06 -0.04 7.03 6.91 1i2dA1 ASN 77 HD22 -0.24 0.04 0.08 -0.04 7.74 7.58 1i2dA1 VAL 78 H 0.14 0.12 0.18 -0.55 8.24 8.13 1i2dA1 VAL 78 HA 0.04 0.30 0.64 -0.75 4.13 4.35 1i2dA1 VAL 78 HB 0.04 -0.05 0.03 -0.04 2.12 2.11 1i2dA1 VAL 78 HG13 -0.44 0.02 0.01 -0.04 0.97 0.51 1i2dA1 VAL 78 HG23 0.11 0.01 0.07 -0.04 0.95 1.10 1i2dA1 PHE 79 H 0.02 0.64 -0.19 -0.55 8.34 8.25 1i2dA1 PHE 79 HA -0.06 0.03 0.38 -0.75 4.62 4.22 1i2dA1 PHE 79 HB2 0.02 0.11 -0.55 -0.04 3.15 2.69 1i2dA1 PHE 79 HB3 -0.08 -0.07 -0.17 -0.04 3.06 2.70 1i2dA1 PHE 79 HD2 -0.05 0.05 -0.13 -0.04 7.28 7.11 1i2dA1 PHE 79 HE2 -0.13 0.18 -0.06 -0.04 7.38 7.32 1i2dA1 PHE 79 HZ -0.26 -0.04 -0.00 -0.04 7.32 6.97 1i2dA1 SER 80 H -0.34 0.13 0.00 -0.55 8.46 7.71 1i2dA1 SER 80 HA -0.17 0.21 0.68 -0.75 4.49 4.46 1i2dA1 SER 80 HB2 -0.20 -0.06 0.16 -0.04 3.95 3.80 1i2dA1 SER 80 HB3 -0.20 0.08 0.10 -0.04 3.93 3.87 1i2dA1 MET 81 H -0.40 0.12 -0.34 -0.55 8.47 7.31 1i2dA1 MET 81 HA -0.43 0.30 0.97 -0.75 4.52 4.60 1i2dA1 MET 81 HB2 -1.08 -0.07 -0.30 -0.04 2.15 0.66 1i2dA1 MET 81 HB3 -1.85 -0.01 -0.05 -0.04 2.03 0.08 1i2dA1 MET 81 HG2 -2.58 -0.06 -0.15 -0.04 2.63 -0.20 1i2dA1 MET 81 HG3 -0.85 0.15 -0.35 -0.04 2.56 1.47 1i2dA1 MET 81 HE3 -0.17 -0.02 -0.17 -0.04 2.10 1.71 1i2dA1 PRO 82 HA -0.20 0.01 0.39 -0.51 4.44 4.12 1i2dA1 PRO 82 HB2 -0.13 -0.03 -0.10 -0.04 2.28 1.98 1i2dA1 PRO 82 HB3 -0.51 0.01 -0.00 -0.04 2.02 1.48 1i2dA1 PRO 82 HG2 -0.09 0.01 0.05 -0.04 2.03 1.96 1i2dA1 PRO 82 HG3 -0.27 0.05 -0.00 -0.04 2.03 1.76 1i2dA1 PRO 82 HD2 -0.36 0.13 0.18 -0.04 3.68 3.59 1i2dA1 PRO 82 HD3 -0.34 0.20 -0.04 -0.04 3.65 3.43 1i2dA1 ILE 83 H -0.05 0.14 0.10 -0.55 8.25 7.88 1i2dA1 ILE 83 HA 0.06 0.21 0.88 -0.75 4.18 4.57 1i2dA1 ILE 83 HB 0.04 -0.06 0.20 -0.04 1.89 2.02 1i2dA1 ILE 83 HG12 -0.10 0.26 -0.22 -0.04 1.49 1.38 1i2dA1 ILE 83 HG13 -0.15 0.01 -0.07 -0.04 1.21 0.96 1i2dA1 ILE 83 HG23 0.34 -0.00 -0.11 -0.04 0.93 1.12 1i2dA1 ILE 83 HD13 -0.13 0.03 -0.19 -0.04 0.88 0.56 1i2dA1 THR 84 H 0.02 0.28 0.02 -0.55 8.28 8.05 1i2dA1 THR 84 HA 0.19 0.16 1.02 -0.75 4.39 5.00 1i2dA1 THR 84 HB -0.44 -0.01 -0.11 -0.04 4.32 3.72 1i2dA1 THR 84 HG23 -0.02 0.00 -0.39 -0.04 1.22 0.77 1i2dA1 LEU 85 H -0.12 0.24 0.02 -0.55 8.37 7.96 1i2dA1 LEU 85 HA -0.47 0.14 0.89 -0.75 4.35 4.15 1i2dA1 LEU 85 HB2 -1.67 -0.02 -0.01 -0.04 1.64 -0.10 1i2dA1 LEU 85 HB3 -0.30 0.17 0.20 -0.04 1.64 1.67 1i2dA1 LEU 85 HG -0.15 -0.01 -0.31 -0.04 1.64 1.13 1i2dA1 LEU 85 HD13 -0.29 -0.01 -0.05 -0.04 0.93 0.54 1i2dA1 LEU 85 HD23 -0.10 0.02 -0.08 -0.04 0.89 0.69 1i2dA1 ASP 86 H -0.05 0.14 0.10 -0.55 8.40 8.04 1i2dA1 ASP 86 HA 0.15 0.36 0.92 -0.75 4.63 5.31 1i2dA1 ASP 86 HB2 0.09 -0.00 -0.10 -0.04 2.71 2.66 1i2dA1 ASP 86 HB3 0.37 0.01 -0.12 -0.04 2.70 2.91 1i2dA1 ALA 87 H 0.09 0.81 0.36 -0.55 8.40 9.11 1i2dA1 ALA 87 HA 0.03 0.12 0.72 -0.75 4.34 4.45 1i2dA1 ALA 87 HB3 0.04 0.02 -0.07 -0.04 1.41 1.35 1i2dA1 SER 88 H 0.04 0.20 0.21 -0.55 8.46 8.36 1i2dA1 SER 88 HA 0.09 0.08 0.82 -0.75 4.49 4.72 1i2dA1 SER 88 HB2 0.03 0.03 0.17 -0.04 3.95 4.13 1i2dA1 SER 88 HB3 0.01 0.14 0.15 -0.04 3.93 4.18 1i2dA1 GLN 89 H 0.20 0.21 0.21 -0.55 8.47 8.55 1i2dA1 GLN 89 HA 0.07 0.13 0.38 -0.75 4.36 4.18 1i2dA1 GLN 89 HB2 0.33 0.05 0.16 -0.04 2.15 2.65 1i2dA1 GLN 89 HB3 0.10 -0.02 0.13 -0.04 2.02 2.19 1i2dA1 GLN 89 HG2 0.06 0.05 -0.02 -0.04 2.40 2.45 1i2dA1 GLN 89 HG3 0.02 -0.01 -0.14 -0.04 2.39 2.22 1i2dA1 GLN 89 HE21 -0.18 0.07 -0.01 -0.04 6.97 6.80 1i2dA1 GLN 89 HE22 -0.07 -0.05 0.02 -0.04 7.69 7.55 1i2dA1 GLU 90 H 0.04 0.07 -0.19 -0.55 8.60 7.98 1i2dA1 GLU 90 HA 0.01 0.11 0.40 -0.75 4.29 4.05 1i2dA1 GLU 90 HB2 0.01 -0.04 0.06 -0.04 2.09 2.07 1i2dA1 GLU 90 HB3 0.00 0.08 0.01 -0.04 1.99 2.05 1i2dA1 GLU 90 HG2 0.00 0.07 0.03 -0.04 2.34 2.41 1i2dA1 GLU 90 HG3 0.01 0.03 0.04 -0.04 2.34 2.38 1i2dA1 VAL 91 H 0.02 0.15 -0.22 -0.55 8.24 7.64 1i2dA1 VAL 91 HA 0.00 0.14 0.56 -0.75 4.13 4.08 1i2dA1 VAL 91 HB 0.02 0.02 0.08 -0.04 2.12 2.19 1i2dA1 VAL 91 HG13 0.01 0.03 -0.02 -0.04 0.97 0.94 1i2dA1 VAL 91 HG23 0.01 -0.02 0.08 -0.04 0.95 0.98 1i2dA1 ILE 92 H 0.00 0.45 -0.05 -0.55 8.25 8.11 1i2dA1 ILE 92 HA -0.03 0.03 0.31 -0.75 4.18 3.73 1i2dA1 ILE 92 HB -0.09 0.04 0.10 -0.04 1.89 1.90 1i2dA1 ILE 92 HG12 -0.06 0.01 -0.09 -0.04 1.49 1.31 1i2dA1 ILE 92 HG13 -0.00 0.02 -0.17 -0.04 1.21 1.02 1i2dA1 ILE 92 HG23 -0.15 0.02 -0.14 -0.04 0.93 0.62 1i2dA1 ILE 92 HD13 -0.33 -0.01 -0.18 -0.04 0.88 0.32 1i2dA1 ASP 93 H -0.02 0.35 -0.34 -0.55 8.40 7.84 1i2dA1 ASP 93 HA -0.03 0.11 0.55 -0.75 4.63 4.51 1i2dA1 ASP 93 HB2 -0.01 -0.02 0.15 -0.04 2.71 2.80 1i2dA1 ASP 93 HB3 -0.02 0.00 0.00 -0.04 2.70 2.65 1i2dA1 GLU 94 H -0.01 0.51 0.07 -0.55 8.60 8.63 1i2dA1 GLU 94 HA -0.01 0.00 0.36 -0.75 4.29 3.89 1i2dA1 GLU 94 HB2 -0.00 0.26 0.30 -0.04 2.09 2.61 1i2dA1 GLU 94 HB3 -0.00 -0.02 0.12 -0.04 1.99 2.05 1i2dA1 GLU 94 HG2 -0.00 -0.03 0.10 -0.04 2.34 2.36 1i2dA1 GLU 94 HG3 -0.00 -0.07 0.05 -0.04 2.34 2.28 1i2dA1 LYS 95 H -0.01 0.39 -0.45 -0.55 8.42 7.80 1i2dA1 LYS 95 HA -0.00 0.11 0.65 -0.75 4.32 4.33 1i2dA1 LYS 95 HB2 -0.00 0.02 -0.05 -0.04 1.87 1.79 1i2dA1 LYS 95 HB3 0.00 -0.02 -0.03 -0.04 1.79 1.71 1i2dA1 LYS 95 HG2 0.00 -0.08 -0.04 -0.04 1.46 1.30 1i2dA1 LYS 95 HG3 0.00 -0.10 -0.07 -0.04 1.46 1.25 1i2dA1 LYS 95 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.58 1i2dA1 LYS 95 HD3 0.00 0.04 -0.07 -0.04 1.68 1.60 1i2dA1 LYS 95 HE2 0.01 0.09 0.06 -0.04 2.99 3.11 1i2dA1 LYS 95 HE3 0.01 -0.09 -0.00 -0.04 2.99 2.87 1i2dA1 LYS 96 H -0.02 0.20 -0.32 -0.55 8.42 7.74 1i2dA1 LYS 96 HA -0.02 0.01 0.38 -0.75 4.32 3.93 1i2dA1 LYS 96 HB2 -0.01 0.23 0.21 -0.04 1.87 2.26 1i2dA1 LYS 96 HB3 -0.01 -0.11 0.17 -0.04 1.79 1.80 1i2dA1 LYS 96 HG2 -0.01 0.17 -0.07 -0.04 1.46 1.51 1i2dA1 LYS 96 HG3 -0.01 0.05 -0.33 -0.04 1.46 1.13 1i2dA1 LYS 96 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.62 1i2dA1 LYS 96 HD3 -0.01 -0.06 -0.00 -0.04 1.68 1.57 1i2dA1 LYS 96 HE2 -0.01 -0.07 -0.01 -0.04 2.99 2.86 1i2dA1 LYS 96 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 1i2dA1 LEU 97 H -0.03 0.49 0.13 -0.55 8.37 8.41 1i2dA1 LEU 97 HA -0.01 0.12 0.53 -0.75 4.35 4.24 1i2dA1 LEU 97 HB2 -0.03 -0.10 0.04 -0.04 1.64 1.51 1i2dA1 LEU 97 HB3 -0.01 -0.04 -0.06 -0.04 1.64 1.49 1i2dA1 LEU 97 HG -0.01 0.03 -0.08 -0.04 1.64 1.54 1i2dA1 LEU 97 HD13 -0.00 -0.04 -0.16 -0.04 0.93 0.70 1i2dA1 LEU 97 HD23 0.00 0.05 -0.30 -0.04 0.89 0.59 1i2dA1 GLN 98 H -0.01 0.34 0.22 -0.55 8.47 8.48 1i2dA1 GLN 98 HA -0.03 0.02 0.48 -0.75 4.36 4.08 1i2dA1 GLN 98 HB2 -0.02 -0.10 0.08 -0.04 2.15 2.08 1i2dA1 GLN 98 HB3 -0.02 0.09 -0.23 -0.04 2.02 1.82 1i2dA1 GLN 98 HG2 -0.01 0.07 -0.06 -0.04 2.40 2.36 1i2dA1 GLN 98 HG3 -0.01 0.25 -0.30 -0.04 2.39 2.30 1i2dA1 GLN 98 HE21 -0.01 -0.07 -0.03 -0.04 6.97 6.82 1i2dA1 GLN 98 HE22 -0.01 0.12 -0.06 -0.04 7.69 7.70 1i2dA1 ALA 99 H -0.01 0.06 0.06 -0.55 8.40 7.97 1i2dA1 ALA 99 HA 0.02 0.04 0.18 -0.75 4.34 3.82 1i2dA1 ALA 99 HB3 0.01 -0.00 0.12 -0.04 1.41 1.49 1i2dA1 GLY 100 H 0.02 0.69 0.29 -0.55 8.43 8.88 1i2dA1 GLY 100 HA2 0.01 -0.00 0.38 -0.51 4.01 3.89 1i2dA1 GLY 100 HA3 0.01 0.03 0.46 -0.51 4.01 3.99 1i2dA1 SER 101 H 0.01 0.35 -0.31 -0.55 8.46 7.96 1i2dA1 SER 101 HA 0.01 0.10 0.60 -0.75 4.49 4.45 1i2dA1 SER 101 HB2 0.01 -0.04 0.15 -0.04 3.95 4.02 1i2dA1 SER 101 HB3 0.01 0.01 -0.04 -0.04 3.93 3.87 1i2dA1 ARG 102 H 0.01 0.20 0.17 -0.55 8.46 8.29 1i2dA1 ARG 102 HA 0.02 0.32 1.20 -0.75 4.34 5.13 1i2dA1 ARG 102 HB2 0.01 -0.02 0.18 -0.04 1.90 2.04 1i2dA1 ARG 102 HB3 0.02 0.02 -0.03 -0.04 1.80 1.76 1i2dA1 ARG 102 HG2 0.02 0.01 -0.20 -0.04 1.67 1.46 1i2dA1 ARG 102 HG3 0.01 0.03 -0.06 -0.04 1.67 1.61 1i2dA1 ARG 102 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.13 1i2dA1 ARG 102 HD3 0.01 0.01 -0.05 -0.04 3.22 3.15 1i2dA1 ILE 103 H 0.03 0.36 0.21 -0.55 8.25 8.30 1i2dA1 ILE 103 HA 0.02 0.38 0.89 -0.75 4.18 4.71 1i2dA1 ILE 103 HB 0.03 0.06 0.06 -0.04 1.89 1.99 1i2dA1 ILE 103 HG12 0.04 0.12 0.07 -0.04 1.49 1.68 1i2dA1 ILE 103 HG13 0.05 -0.12 -0.18 -0.04 1.21 0.92 1i2dA1 ILE 103 HG23 0.02 -0.01 -0.17 -0.04 0.93 0.73 1i2dA1 ILE 103 HD13 0.04 -0.03 -0.13 -0.04 0.88 0.72 1i2dA1 THR 104 H 0.02 0.50 0.20 -0.55 8.28 8.46 1i2dA1 THR 104 HA 0.03 0.19 0.98 -0.75 4.39 4.83 1i2dA1 THR 104 HB 0.02 -0.03 0.02 -0.04 4.32 4.29 1i2dA1 THR 104 HG23 0.02 -0.03 -0.27 -0.04 1.22 0.91 1i2dA1 LEU 105 H 0.05 0.80 0.35 -0.55 8.37 9.03 1i2dA1 LEU 105 HA 0.06 0.29 0.96 -0.75 4.35 4.91 1i2dA1 LEU 105 HB2 0.09 -0.13 0.15 -0.04 1.64 1.71 1i2dA1 LEU 105 HB3 0.11 -0.03 0.02 -0.04 1.64 1.69 1i2dA1 LEU 105 HG 0.10 0.05 -0.18 -0.04 1.64 1.56 1i2dA1 LEU 105 HD13 0.24 -0.02 -0.12 -0.04 0.93 1.00 1i2dA1 LEU 105 HD23 0.06 0.03 -0.36 -0.04 0.89 0.58 1i2dA1 ARG 106 H 0.05 0.65 0.34 -0.55 8.46 8.96 1i2dA1 ARG 106 HA 0.03 0.24 1.06 -0.75 4.34 4.92 1i2dA1 ARG 106 HB2 0.03 0.04 -0.19 -0.04 1.90 1.73 1i2dA1 ARG 106 HB3 0.05 -0.09 -0.11 -0.04 1.80 1.61 1i2dA1 ARG 106 HG2 0.04 -0.12 -0.48 -0.04 1.67 1.07 1i2dA1 ARG 106 HG3 0.02 0.24 -0.44 -0.04 1.67 1.45 1i2dA1 ARG 106 HD2 0.04 -0.10 -0.16 -0.04 3.22 2.96 1i2dA1 ARG 106 HD3 0.03 0.07 -0.07 -0.04 3.22 3.21 1i2dA1 ASP 107 H -0.00 0.78 0.14 -0.55 8.40 8.77 1i2dA1 ASP 107 HA -0.03 0.06 0.55 -0.75 4.63 4.45 1i2dA1 ASP 107 HB2 -0.06 0.15 0.09 -0.04 2.71 2.85 1i2dA1 ASP 107 HB3 -0.08 -0.22 0.17 -0.04 2.70 2.53 1i2dA1 PHE 108 H 0.11 0.28 0.20 -0.55 8.34 8.37 1i2dA1 PHE 108 HA 0.02 0.10 0.31 -0.75 4.62 4.31 1i2dA1 PHE 108 HB2 0.03 0.02 0.09 -0.04 3.15 3.25 1i2dA1 PHE 108 HB3 0.03 0.15 0.12 -0.04 3.06 3.31 1i2dA1 PHE 108 HD2 0.04 0.19 -0.13 -0.04 7.28 7.35 1i2dA1 PHE 108 HE2 0.06 -0.02 -0.10 -0.04 7.38 7.27 1i2dA1 PHE 108 HZ 0.07 0.02 -0.02 -0.04 7.32 7.35 1i2dA1 ARG 109 H -0.65 -0.06 -0.45 -0.55 8.46 6.75 1i2dA1 ARG 109 HA -0.17 0.19 0.59 -0.75 4.34 4.19 1i2dA1 ARG 109 HB2 -0.30 -0.08 0.08 -0.04 1.90 1.56 1i2dA1 ARG 109 HB3 -0.15 0.06 0.00 -0.04 1.80 1.67 1i2dA1 ARG 109 HG2 -0.43 0.06 -0.02 -0.04 1.67 1.24 1i2dA1 ARG 109 HG3 -1.80 -0.11 -0.03 -0.04 1.67 -0.30 1i2dA1 ARG 109 HD2 -0.08 0.03 0.00 -0.04 3.22 3.14 1i2dA1 ARG 109 HD3 -0.15 0.01 -0.00 -0.04 3.22 3.03 1i2dA1 ASP 110 H -0.11 -0.01 -0.02 -0.55 8.40 7.70 1i2dA1 ASP 110 HA -0.01 0.34 0.97 -0.75 4.63 5.18 1i2dA1 ASP 110 HB2 0.01 0.05 0.16 -0.04 2.71 2.89 1i2dA1 ASP 110 HB3 0.02 0.05 -0.04 -0.04 2.70 2.69 1i2dA1 ASP 111 H -0.02 0.35 -0.14 -0.55 8.40 8.05 1i2dA1 ASP 111 HA 0.02 0.08 0.24 -0.75 4.63 4.21 1i2dA1 ASP 111 HB2 0.01 0.24 -0.17 -0.04 2.71 2.75 1i2dA1 ASP 111 HB3 0.01 -0.03 0.10 -0.04 2.70 2.75 1i2dA1 ARG 112 H -0.02 -0.09 -0.51 -0.55 8.46 7.28 1i2dA1 ARG 112 HA -0.01 0.14 0.37 -0.75 4.34 4.08 1i2dA1 ARG 112 HB2 -0.03 -0.14 -0.04 -0.04 1.90 1.64 1i2dA1 ARG 112 HB3 -0.02 0.12 -0.07 -0.04 1.80 1.79 1i2dA1 ARG 112 HG2 -0.01 0.10 -0.05 -0.04 1.67 1.67 1i2dA1 ARG 112 HG3 -0.01 -0.08 -0.06 -0.04 1.67 1.47 1i2dA1 ARG 112 HD2 -0.01 0.05 -0.04 -0.04 3.22 3.18 1i2dA1 ARG 112 HD3 -0.00 -0.00 -0.03 -0.04 3.22 3.14 1i2dA1 ASN 113 H -0.00 0.18 0.10 -0.55 8.53 8.26 1i2dA1 ASN 113 HA 0.01 0.10 0.65 -0.75 4.76 4.76 1i2dA1 ASN 113 HB2 0.00 -0.02 0.10 -0.04 2.88 2.93 1i2dA1 ASN 113 HB3 0.01 0.03 -0.08 -0.04 2.79 2.70 1i2dA1 ASN 113 HD21 0.01 0.05 -0.09 -0.04 7.03 6.96 1i2dA1 ASN 113 HD22 0.00 -0.03 -0.05 -0.04 7.74 7.63 1i2dA1 LEU 114 H 0.01 0.69 0.37 -0.55 8.37 8.89 1i2dA1 LEU 114 HA -0.01 0.17 0.83 -0.75 4.35 4.59 1i2dA1 LEU 114 HB2 0.03 0.04 0.11 -0.04 1.64 1.77 1i2dA1 LEU 114 HB3 -0.00 0.01 -0.02 -0.04 1.64 1.58 1i2dA1 LEU 114 HG -0.01 0.04 -0.12 -0.04 1.64 1.51 1i2dA1 LEU 114 HD13 -0.01 -0.03 -0.11 -0.04 0.93 0.73 1i2dA1 LEU 114 HD23 -0.05 0.00 -0.33 -0.04 0.89 0.48 1i2dA1 ALA 115 H 0.03 0.32 0.32 -0.55 8.40 8.53 1i2dA1 ALA 115 HA 0.01 0.14 0.92 -0.75 4.34 4.65 1i2dA1 ALA 115 HB3 0.04 0.00 -0.07 -0.04 1.41 1.34 1i2dA1 ILE 116 H 0.02 0.57 0.30 -0.55 8.25 8.59 1i2dA1 ILE 116 HA 0.03 0.30 1.04 -0.75 4.18 4.81 1i2dA1 ILE 116 HB 0.02 -0.08 0.10 -0.04 1.89 1.88 1i2dA1 ILE 116 HG12 0.02 0.06 -0.13 -0.04 1.49 1.40 1i2dA1 ILE 116 HG13 0.01 -0.12 -0.29 -0.04 1.21 0.77 1i2dA1 ILE 116 HG23 0.02 0.04 -0.21 -0.04 0.93 0.74 1i2dA1 ILE 116 HD13 0.01 0.05 -0.14 -0.04 0.88 0.76 1i2dA1 LEU 117 H 0.05 0.53 0.22 -0.55 8.37 8.62 1i2dA1 LEU 117 HA 0.06 0.26 0.93 -0.75 4.35 4.84 1i2dA1 LEU 117 HB2 0.14 -0.09 -0.10 -0.04 1.64 1.55 1i2dA1 LEU 117 HB3 0.09 -0.03 -0.02 -0.04 1.64 1.64 1i2dA1 LEU 117 HG 0.11 0.13 -0.24 -0.04 1.64 1.60 1i2dA1 LEU 117 HD13 0.27 -0.03 -0.13 -0.04 0.93 0.99 1i2dA1 LEU 117 HD23 0.08 0.01 -0.57 -0.04 0.89 0.37 1i2dA1 THR 118 H 0.05 0.51 0.15 -0.55 8.28 8.44 1i2dA1 THR 118 HA 0.03 0.35 0.91 -0.75 4.39 4.92 1i2dA1 THR 118 HB 0.03 -0.08 0.14 -0.04 4.32 4.37 1i2dA1 THR 118 HG23 0.02 0.01 -0.20 -0.04 1.22 1.01 1i2dA1 ILE 119 H 0.03 0.65 0.16 -0.55 8.25 8.54 1i2dA1 ILE 119 HA 0.06 0.18 0.34 -0.75 4.18 4.01 1i2dA1 ILE 119 HB 0.03 -0.09 0.01 -0.04 1.89 1.80 1i2dA1 ILE 119 HG12 0.05 -0.02 -0.12 -0.04 1.49 1.35 1i2dA1 ILE 119 HG13 0.03 0.25 0.00 -0.04 1.21 1.46 1i2dA1 ILE 119 HG23 0.05 -0.04 -0.34 -0.04 0.93 0.55 1i2dA1 ILE 119 HD13 0.02 -0.01 -0.14 -0.04 0.88 0.70 1i2dA1 ASP 120 H 0.07 0.61 0.30 -0.55 8.40 8.83 1i2dA1 ASP 120 HA 0.03 0.15 0.78 -0.75 4.63 4.83 1i2dA1 ASP 120 HB2 0.06 -0.17 0.07 -0.04 2.71 2.64 1i2dA1 ASP 120 HB3 0.02 -0.06 0.03 -0.04 2.70 2.65 1i2dA1 ASP 121 H 0.10 0.13 0.23 -0.55 8.40 8.31 1i2dA1 ASP 121 HA 0.05 0.26 0.82 -0.75 4.63 5.01 1i2dA1 ASP 121 HB2 0.11 -0.03 0.09 -0.04 2.71 2.83 1i2dA1 ASP 121 HB3 0.02 0.13 -0.04 -0.04 2.70 2.77 1i2dA1 ILE 122 H 0.12 0.22 -0.03 -0.55 8.25 8.01 1i2dA1 ILE 122 HA 0.09 0.22 0.75 -0.75 4.18 4.49 1i2dA1 ILE 122 HB -0.05 -0.02 0.12 -0.04 1.89 1.90 1i2dA1 ILE 122 HG12 0.02 0.11 -0.08 -0.04 1.49 1.50 1i2dA1 ILE 122 HG13 0.01 -0.12 -0.55 -0.04 1.21 0.51 1i2dA1 ILE 122 HG23 -0.17 0.01 -0.13 -0.04 0.93 0.59 1i2dA1 ILE 122 HD13 -0.05 0.02 -0.31 -0.04 0.88 0.50 1i2dA1 TYR 123 H 0.27 0.29 0.19 -0.55 8.29 8.49 1i2dA1 TYR 123 HA 0.06 0.24 1.00 -0.75 4.56 5.10 1i2dA1 TYR 123 HB2 -0.01 0.07 0.02 -0.04 3.06 3.09 1i2dA1 TYR 123 HB3 0.01 -0.02 0.03 -0.04 2.98 2.95 1i2dA1 TYR 123 HD2 -0.06 -0.02 -0.08 -0.04 7.15 6.95 1i2dA1 TYR 123 HE2 -0.31 -0.00 -0.09 -0.04 6.85 6.41 1i2dA1 ARG 124 H 0.18 0.19 0.14 -0.55 8.46 8.42 1i2dA1 ARG 124 HA -0.19 0.27 0.94 -0.75 4.34 4.61 1i2dA1 ARG 124 HB2 0.37 -0.03 0.04 -0.04 1.90 2.25 1i2dA1 ARG 124 HB3 0.10 -0.06 0.22 -0.04 1.80 2.02 1i2dA1 ARG 124 HG2 -0.13 -0.05 -0.07 -0.04 1.67 1.38 1i2dA1 ARG 124 HG3 -0.41 0.26 0.06 -0.04 1.67 1.53 1i2dA1 ARG 124 HD2 -0.34 -0.05 -0.01 -0.04 3.22 2.79 1i2dA1 ARG 124 HD3 0.00 -0.04 0.02 -0.04 3.22 3.16 1i2dA1 PRO 125 HA -0.10 0.04 0.53 -0.51 4.44 4.40 1i2dA1 PRO 125 HB2 -0.19 0.01 -0.14 -0.04 2.28 1.92 1i2dA1 PRO 125 HB3 -0.46 -0.03 -0.05 -0.04 2.02 1.44 1i2dA1 PRO 125 HG2 -0.69 0.07 -0.02 -0.04 2.03 1.35 1i2dA1 PRO 125 HG3 -2.39 0.01 -0.10 -0.04 2.03 -0.49 1i2dA1 PRO 125 HD2 -0.58 0.56 0.39 -0.04 3.68 4.00 1i2dA1 PRO 125 HD3 -0.72 0.08 0.16 -0.04 3.65 3.12 1i2dA1 ASP 126 H -0.00 0.15 0.08 -0.55 8.40 8.08 1i2dA1 ASP 126 HA -0.04 0.18 0.62 -0.75 4.63 4.63 1i2dA1 ASP 126 HB2 0.01 0.12 0.13 -0.04 2.71 2.93 1i2dA1 ASP 126 HB3 0.04 0.01 0.24 -0.04 2.70 2.95 1i2dA1 LYS 127 H -0.08 0.47 0.10 -0.55 8.42 8.36 1i2dA1 LYS 127 HA 0.04 0.00 0.21 -0.75 4.32 3.82 1i2dA1 LYS 127 HB2 -0.04 0.01 0.08 -0.04 1.87 1.87 1i2dA1 LYS 127 HB3 0.01 0.04 0.01 -0.04 1.79 1.80 1i2dA1 LYS 127 HG2 -0.05 -0.09 -0.03 -0.04 1.46 1.24 1i2dA1 LYS 127 HG3 -0.15 0.11 0.05 -0.04 1.46 1.43 1i2dA1 LYS 127 HD2 -0.09 -0.05 0.02 -0.04 1.69 1.53 1i2dA1 LYS 127 HD3 -0.02 0.09 -0.07 -0.04 1.68 1.63 1i2dA1 LYS 127 HE2 -0.08 -0.18 -0.02 -0.04 2.99 2.67 1i2dA1 LYS 127 HE3 -0.24 -0.06 0.03 -0.04 2.99 2.68 1i2dA1 THR 128 H 0.00 0.02 -0.56 -0.55 8.28 7.20 1i2dA1 THR 128 HA 0.03 0.17 0.55 -0.75 4.39 4.39 1i2dA1 THR 128 HB 0.01 -0.03 0.04 -0.04 4.32 4.30 1i2dA1 THR 128 HG23 0.02 0.02 -0.05 -0.04 1.22 1.16 1i2dA1 LYS 129 H 0.03 0.24 0.02 -0.55 8.42 8.15 1i2dA1 LYS 129 HA 0.02 0.10 0.47 -0.75 4.32 4.16 1i2dA1 GLU 130 H 0.07 0.30 -0.30 -0.55 8.60 8.13 1i2dA1 GLU 130 HA -0.02 0.09 0.40 -0.75 4.29 4.01 1i2dA1 GLU 130 HB2 0.19 -0.04 -0.05 -0.04 2.09 2.15 1i2dA1 GLU 130 HB3 0.14 0.08 0.02 -0.04 1.99 2.19 1i2dA1 GLU 130 HG2 -0.02 0.01 -0.11 -0.04 2.34 2.18 1i2dA1 GLU 130 HG3 0.06 -0.02 -0.03 -0.04 2.34 2.30 1i2dA1 ALA 131 H 0.08 0.43 -0.10 -0.55 8.40 8.26 1i2dA1 ALA 131 HA 0.21 -0.07 0.26 -0.75 4.34 3.98 1i2dA1 ALA 131 HB3 0.08 0.05 0.12 -0.04 1.41 1.61 1i2dA1 LYS 132 H 0.03 0.36 -0.33 -0.55 8.42 7.93 1i2dA1 LYS 132 HA 0.04 0.51 0.60 -0.75 4.32 4.71 1i2dA1 LYS 132 HB2 0.03 -0.06 0.08 -0.04 1.87 1.88 1i2dA1 LYS 132 HB3 0.02 -0.02 0.12 -0.04 1.79 1.87 1i2dA1 LYS 132 HG2 0.03 -0.04 -0.09 -0.04 1.46 1.32 1i2dA1 LYS 132 HG3 0.02 -0.09 -0.04 -0.04 1.46 1.31 1i2dA1 LYS 132 HD2 0.01 -0.04 -0.09 -0.04 1.69 1.54 1i2dA1 LYS 132 HD3 0.01 0.10 -0.51 -0.04 1.68 1.25 1i2dA1 LYS 132 HE2 0.02 -0.02 -0.07 -0.04 2.99 2.89 1i2dA1 LYS 132 HE3 0.02 -0.05 -0.05 -0.04 2.99 2.87 1i2dA1 LEU 133 H -0.03 0.74 0.06 -0.55 8.37 8.59 1i2dA1 LEU 133 HA -0.03 0.03 0.63 -0.75 4.35 4.23 1i2dA1 LEU 133 HB2 -0.05 0.08 0.30 -0.04 1.64 1.93 1i2dA1 LEU 133 HB3 -0.06 0.18 0.22 -0.04 1.64 1.93 1i2dA1 LEU 133 HG -0.00 -0.13 0.08 -0.04 1.64 1.55 1i2dA1 LEU 133 HD13 0.00 -0.03 -0.02 -0.04 0.93 0.85 1i2dA1 LEU 133 HD23 -0.00 -0.01 0.08 -0.04 0.89 0.91 1i2dA1 VAL 134 H -0.24 0.62 0.03 -0.55 8.24 8.10 1i2dA1 VAL 134 HA -0.30 0.19 0.84 -0.75 4.13 4.11 1i2dA1 VAL 134 HB -1.41 -0.05 0.02 -0.04 2.12 0.64 1i2dA1 VAL 134 HG13 -0.65 -0.02 -0.00 -0.04 0.97 0.26 1i2dA1 VAL 134 HG23 -0.33 0.02 0.04 -0.04 0.95 0.64 1i2dA1 PHE 135 H -0.40 0.37 -0.04 -0.55 8.34 7.71 1i2dA1 PHE 135 HA 0.00 0.11 0.86 -0.75 4.62 4.84 1i2dA1 PHE 135 HB2 -0.30 0.13 0.10 -0.04 3.15 3.03 1i2dA1 PHE 135 HB3 -0.92 -0.11 0.11 -0.04 3.06 2.09 1i2dA1 PHE 135 HD2 -0.09 0.02 -0.16 -0.04 7.28 7.01 1i2dA1 PHE 135 HE2 -0.07 -0.04 -0.14 -0.04 7.38 7.09 1i2dA1 PHE 135 HZ -0.10 0.03 -0.08 -0.04 7.32 7.13 1i2dA1 GLY 136 H 0.10 0.21 -0.38 -0.55 8.43 7.81 1i2dA1 GLY 136 HA2 0.12 0.06 0.32 -0.51 4.01 4.00 1i2dA1 GLY 136 HA3 0.15 -0.07 0.55 -0.51 4.01 4.12 1i2dA1 GLY 137 H 0.10 -0.10 0.23 -0.55 8.43 8.11 1i2dA1 GLY 137 HA2 0.07 0.34 0.65 -0.51 4.01 4.56 1i2dA1 GLY 137 HA3 0.06 -0.04 0.25 -0.51 4.01 3.77 1i2dA1 ASP 138 H 0.15 -0.00 0.19 -0.55 8.40 8.19 1i2dA1 ASP 138 HA 0.10 0.13 0.44 -0.75 4.63 4.54 1i2dA1 ASP 138 HB2 0.14 0.05 0.19 -0.04 2.71 3.05 1i2dA1 ASP 138 HB3 0.45 0.01 0.21 -0.04 2.70 3.33 1i2dA1 PRO 139 HA 0.09 0.12 0.35 -0.51 4.44 4.49 1i2dA1 PRO 139 HB2 0.05 -0.02 0.00 -0.04 2.28 2.28 1i2dA1 PRO 139 HB3 0.05 0.05 0.11 -0.04 2.02 2.19 1i2dA1 PRO 139 HG2 0.04 0.01 0.09 -0.04 2.03 2.12 1i2dA1 PRO 139 HG3 0.05 0.14 0.12 -0.04 2.03 2.30 1i2dA1 PRO 139 HD2 0.06 0.02 0.21 -0.04 3.68 3.93 1i2dA1 PRO 139 HD3 0.07 0.23 0.25 -0.04 3.65 4.16 1i2dA1 GLU 140 H 0.18 -0.05 -0.57 -0.55 8.60 7.61 1i2dA1 GLU 140 HA 0.11 0.19 0.68 -0.75 4.29 4.52 1i2dA1 GLU 140 HB2 0.11 -0.08 0.07 -0.04 2.09 2.14 1i2dA1 GLU 140 HB3 0.28 0.01 -0.03 -0.04 1.99 2.20 1i2dA1 GLU 140 HG2 0.12 0.06 0.07 -0.04 2.34 2.55 1i2dA1 GLU 140 HG3 0.07 0.10 0.08 -0.04 2.34 2.56 1i2dA1 HIS 141 H 0.33 0.36 -0.12 -0.55 8.41 8.44 1i2dA1 HIS 141 HA -0.43 0.08 0.43 -0.75 4.63 3.96 1i2dA1 HIS 141 HB2 0.06 -0.03 0.20 -0.04 3.26 3.45 1i2dA1 HIS 141 HB3 0.01 -0.02 0.13 -0.04 3.20 3.28 1i2dA1 HIS 141 HD2 -0.15 -0.03 0.04 -0.04 6.97 6.78 1i2dA1 HIS 141 HE1 -0.19 0.17 -0.08 -0.04 7.75 7.61 1i2dA1 PRO 142 HA 0.00 0.10 0.42 -0.51 4.44 4.45 1i2dA1 PRO 142 HB2 -0.10 0.10 0.07 -0.04 2.28 2.30 1i2dA1 PRO 142 HB3 -0.06 0.04 0.13 -0.04 2.02 2.08 1i2dA1 PRO 142 HG2 -0.27 0.01 0.15 -0.04 2.03 1.88 1i2dA1 PRO 142 HG3 -0.17 0.09 0.18 -0.04 2.03 2.09 1i2dA1 PRO 142 HD2 -1.02 0.13 0.25 -0.04 3.68 3.00 1i2dA1 PRO 142 HD3 -0.79 0.13 0.30 -0.04 3.65 3.24 1i2dA1 ALA 143 H 0.30 0.22 -0.09 -0.55 8.40 8.28 1i2dA1 ALA 143 HA -0.20 0.07 0.45 -0.75 4.34 3.91 1i2dA1 ALA 143 HB3 -1.12 0.07 0.02 -0.04 1.41 0.33 1i2dA1 ILE 144 H -0.05 0.16 -0.28 -0.55 8.25 7.53 1i2dA1 ILE 144 HA 0.05 0.01 0.41 -0.75 4.18 3.90 1i2dA1 ILE 144 HB 0.09 0.15 0.02 -0.04 1.89 2.11 1i2dA1 ILE 144 HG12 0.16 -0.10 -0.03 -0.04 1.49 1.48 1i2dA1 ILE 144 HG13 -0.07 -0.11 -0.04 -0.04 1.21 0.95 1i2dA1 ILE 144 HG23 0.07 0.00 -0.21 -0.04 0.93 0.76 1i2dA1 ILE 144 HD13 0.09 0.15 -0.35 -0.04 0.88 0.74 1i2dA1 VAL 145 H 0.07 0.62 -0.19 -0.55 8.24 8.19 1i2dA1 VAL 145 HA 0.04 0.03 0.37 -0.75 4.13 3.82 1i2dA1 VAL 145 HB 0.06 0.09 0.08 -0.04 2.12 2.31 1i2dA1 VAL 145 HG13 0.04 -0.03 -0.07 -0.04 0.97 0.87 1i2dA1 VAL 145 HG23 0.06 0.09 -0.08 -0.04 0.95 0.97 1i2dA1 TYR 146 H 0.13 0.45 -0.39 -0.55 8.29 7.93 1i2dA1 TYR 146 HA -0.01 -0.01 0.42 -0.75 4.56 4.21 1i2dA1 TYR 146 HB2 -0.03 0.16 0.15 -0.04 3.06 3.30 1i2dA1 TYR 146 HB3 -0.05 0.11 0.16 -0.04 2.98 3.17 1i2dA1 TYR 146 HD2 0.01 0.06 -0.07 -0.04 7.15 7.10 1i2dA1 TYR 146 HE2 0.02 -0.02 -0.04 -0.04 6.85 6.77 1i2dA1 LEU 147 H 0.11 0.70 -0.00 -0.55 8.37 8.64 1i2dA1 LEU 147 HA 0.12 -0.08 0.37 -0.75 4.35 4.00 1i2dA1 LEU 147 HB2 0.14 0.04 0.12 -0.04 1.64 1.91 1i2dA1 LEU 147 HB3 0.08 0.18 0.17 -0.04 1.64 2.04 1i2dA1 LEU 147 HG 0.08 0.01 -0.12 -0.04 1.64 1.57 1i2dA1 LEU 147 HD13 0.19 -0.02 0.05 -0.04 0.93 1.12 1i2dA1 LEU 147 HD23 0.22 -0.03 -0.01 -0.04 0.89 1.02 1i2dA1 ASN 148 H 0.01 0.42 -0.38 -0.55 8.53 8.03 1i2dA1 ASN 148 HA -0.03 0.14 0.76 -0.75 4.76 4.87 1i2dA1 ASN 148 HB2 -0.00 0.07 0.08 -0.04 2.88 2.98 1i2dA1 ASN 148 HB3 -0.02 -0.07 0.03 -0.04 2.79 2.68 1i2dA1 ASN 148 HD21 0.04 -0.10 -0.07 -0.04 7.03 6.86 1i2dA1 ASN 148 HD22 0.03 0.04 -0.09 -0.04 7.74 7.67 1i2dA1 ASN 149 H -0.07 0.49 0.09 -0.55 8.53 8.50 1i2dA1 ASN 149 HA -0.07 0.15 0.81 -0.75 4.76 4.90 1i2dA1 ASN 149 HB2 -0.06 0.07 0.10 -0.04 2.88 2.94 1i2dA1 ASN 149 HB3 -0.06 -0.07 0.07 -0.04 2.79 2.68 1i2dA1 ASN 149 HD21 -0.01 -0.04 -0.00 -0.04 7.03 6.93 1i2dA1 ASN 149 HD22 -0.02 -0.03 0.01 -0.04 7.74 7.66 1i2dA1 THR 150 H -0.29 0.57 0.12 -0.55 8.28 8.14 1i2dA1 THR 150 HA -0.22 0.21 1.07 -0.75 4.39 4.68 1i2dA1 THR 150 HB -1.64 -0.00 0.06 -0.04 4.32 2.70 1i2dA1 THR 150 HG23 -0.27 -0.04 -0.01 -0.04 1.22 0.87 1i2dA1 VAL 151 H -0.29 0.46 0.07 -0.55 8.24 7.93 1i2dA1 VAL 151 HA -0.05 -0.14 0.37 -0.75 4.13 3.56 1i2dA1 VAL 151 HB -0.00 0.52 0.22 -0.04 2.12 2.82 1i2dA1 VAL 151 HG13 0.19 0.02 -0.12 -0.04 0.97 1.02 1i2dA1 VAL 151 HG23 0.11 -0.02 -0.10 -0.04 0.95 0.90 1i2dA1 LYS 152 H -0.01 -0.04 0.05 -0.55 8.42 7.86 1i2dA1 LYS 152 HA -0.08 0.17 0.33 -0.75 4.32 3.98 1i2dA1 LYS 152 HB2 -0.01 -0.03 -0.25 -0.04 1.87 1.55 1i2dA1 LYS 152 HB3 -0.03 -0.29 -0.16 -0.04 1.79 1.27 1i2dA1 LYS 152 HG2 -0.02 0.09 -0.03 -0.04 1.46 1.45 1i2dA1 LYS 152 HG3 -0.01 -0.16 -0.06 -0.04 1.46 1.19 1i2dA1 LYS 152 HD2 -0.04 -0.12 -0.00 -0.04 1.69 1.49 1i2dA1 LYS 152 HD3 -0.06 0.21 -0.16 -0.04 1.68 1.63 1i2dA1 LYS 152 HE2 -0.04 0.05 0.02 -0.04 2.99 2.98 1i2dA1 LYS 152 HE3 -0.02 -0.11 0.03 -0.04 2.99 2.84 1i2dA1 GLU 153 H -0.13 -0.03 0.07 -0.55 8.60 7.97 1i2dA1 GLU 153 HA -0.35 0.26 0.62 -0.75 4.29 4.07 1i2dA1 GLU 153 HB2 -0.29 0.03 0.11 -0.04 2.09 1.90 1i2dA1 GLU 153 HB3 -0.41 -0.15 0.22 -0.04 1.99 1.61 1i2dA1 GLU 153 HG2 -1.61 0.02 -0.21 -0.04 2.34 0.50 1i2dA1 GLU 153 HG3 -0.54 0.05 0.07 -0.04 2.34 1.88 1i2dA1 PHE 154 H -0.09 0.45 0.22 -0.55 8.34 8.37 1i2dA1 PHE 154 HA -0.29 0.27 1.15 -0.75 4.62 5.00 1i2dA1 PHE 154 HB2 -0.08 -0.01 -0.03 -0.04 3.15 3.00 1i2dA1 PHE 154 HB3 -0.12 0.08 -0.15 -0.04 3.06 2.83 1i2dA1 PHE 154 HD2 -0.08 0.01 -0.32 -0.04 7.28 6.84 1i2dA1 PHE 154 HE2 -0.05 -0.08 -0.01 -0.04 7.38 7.20 1i2dA1 PHE 154 HZ -0.04 0.01 -0.02 -0.04 7.32 7.23 1i2dA1 TYR 155 H -0.26 0.75 0.32 -0.55 8.29 8.55 1i2dA1 TYR 155 HA -0.16 0.15 0.62 -0.75 4.56 4.41 1i2dA1 TYR 155 HB2 -1.26 -0.02 0.07 -0.04 3.06 1.80 1i2dA1 TYR 155 HB3 -0.46 -0.01 -0.14 -0.04 2.98 2.32 1i2dA1 TYR 155 HD2 -0.36 -0.00 -0.29 -0.04 7.15 6.46 1i2dA1 TYR 155 HE2 0.15 0.00 -0.18 -0.04 6.85 6.78 1i2dA1 ILE 156 H 0.02 0.81 0.21 -0.55 8.25 8.75 1i2dA1 ILE 156 HA 0.08 0.13 0.96 -0.75 4.18 4.60 1i2dA1 ILE 156 HB 0.01 0.06 0.18 -0.04 1.89 2.10 1i2dA1 ILE 156 HG12 0.02 0.01 -0.12 -0.04 1.49 1.36 1i2dA1 ILE 156 HG13 0.04 -0.06 -0.28 -0.04 1.21 0.87 1i2dA1 ILE 156 HG23 0.05 0.01 -0.13 -0.04 0.93 0.82 1i2dA1 ILE 156 HD13 0.01 -0.00 -0.15 -0.04 0.88 0.70 1i2dA1 GLY 157 H 0.28 0.05 0.05 -0.55 8.43 8.26 1i2dA1 GLY 157 HA2 0.22 0.28 0.21 -0.51 4.01 4.21 1i2dA1 GLY 157 HA3 0.23 -0.27 0.30 -0.51 4.01 3.77 1i2dA1 GLY 158 H 0.14 0.64 0.14 -0.55 8.43 8.80 1i2dA1 GLY 158 HA2 0.07 -0.06 0.44 -0.51 4.01 3.95 1i2dA1 GLY 158 HA3 0.09 0.20 0.48 -0.51 4.01 4.28 1i2dA1 LYS 159 H 0.04 0.18 0.20 -0.55 8.42 8.28 1i2dA1 LYS 159 HA 0.01 0.10 0.64 -0.75 4.32 4.32 1i2dA1 LYS 159 HB2 0.02 -0.02 0.16 -0.04 1.87 1.99 1i2dA1 LYS 159 HB3 0.01 0.14 0.11 -0.04 1.79 2.01 1i2dA1 LYS 159 HG2 -0.00 0.03 -0.02 -0.04 1.46 1.43 1i2dA1 LYS 159 HG3 0.01 -0.13 0.01 -0.04 1.46 1.31 1i2dA1 LYS 159 HD2 0.00 -0.01 0.02 -0.04 1.69 1.67 1i2dA1 LYS 159 HD3 -0.00 0.10 0.04 -0.04 1.68 1.77 1i2dA1 LYS 159 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.94 1i2dA1 LYS 159 HE3 -0.00 -0.07 -0.01 -0.04 2.99 2.86 1i2dA1 ILE 160 H -0.01 0.57 0.44 -0.55 8.25 8.70 1i2dA1 ILE 160 HA 0.03 0.25 1.06 -0.75 4.18 4.77 1i2dA1 ILE 160 HB -0.03 0.05 -0.04 -0.04 1.89 1.83 1i2dA1 ILE 160 HG12 -0.02 -0.06 0.00 -0.04 1.49 1.37 1i2dA1 ILE 160 HG13 -0.11 -0.06 -0.11 -0.04 1.21 0.89 1i2dA1 ILE 160 HG23 0.00 -0.03 -0.29 -0.04 0.93 0.57 1i2dA1 ILE 160 HD13 0.12 0.01 -0.15 -0.04 0.88 0.81 1i2dA1 GLU 161 H 0.02 0.56 0.34 -0.55 8.60 8.97 1i2dA1 GLU 161 HA -0.00 0.15 0.86 -0.75 4.29 4.54 1i2dA1 GLU 161 HB2 0.01 -0.02 0.09 -0.04 2.09 2.13 1i2dA1 GLU 161 HB3 0.00 0.03 0.03 -0.04 1.99 2.01 1i2dA1 GLU 161 HG2 0.00 0.05 -0.11 -0.04 2.34 2.24 1i2dA1 GLU 161 HG3 0.01 0.02 -0.21 -0.04 2.34 2.12 1i2dA1 ALA 162 H -0.01 0.20 0.09 -0.55 8.40 8.13 1i2dA1 ALA 162 HA -0.00 0.11 0.91 -0.75 4.34 4.61 1i2dA1 ALA 162 HB3 -0.02 0.02 -0.20 -0.04 1.41 1.17 1i2dA1 VAL 163 H -0.00 0.59 0.48 -0.55 8.24 8.75 1i2dA1 VAL 163 HA -0.01 0.13 0.81 -0.75 4.13 4.31 1i2dA1 VAL 163 HB -0.00 0.06 -0.37 -0.04 2.12 1.77 1i2dA1 VAL 163 HG13 -0.00 -0.03 -0.19 -0.04 0.97 0.71 1i2dA1 VAL 163 HG23 0.01 -0.04 -0.36 -0.04 0.95 0.52 1i2dA1 ASN 164 H -0.02 0.65 0.38 -0.55 8.53 9.00 1i2dA1 ASN 164 HA -0.03 0.13 0.66 -0.75 4.76 4.76 1i2dA1 ASN 164 HB2 -0.03 0.01 -0.04 -0.04 2.88 2.78 1i2dA1 ASN 164 HB3 -0.04 0.04 -0.09 -0.04 2.79 2.66 1i2dA1 ASN 164 HD21 -0.01 -0.10 -0.07 -0.04 7.03 6.81 1i2dA1 ASN 164 HD22 -0.01 0.67 0.00 -0.04 7.74 8.36 1i2dA1 LYS 165 H -0.05 0.15 0.07 -0.55 8.42 8.04 1i2dA1 LYS 165 HA -0.05 0.05 0.62 -0.75 4.32 4.18 1i2dA1 LYS 165 HB2 -0.06 0.03 0.03 -0.04 1.87 1.83 1i2dA1 LYS 165 HB3 -0.05 -0.03 0.04 -0.04 1.79 1.71 1i2dA1 LYS 165 HG2 -0.06 -0.04 0.07 -0.04 1.46 1.40 1i2dA1 LYS 165 HG3 -0.08 0.08 -0.08 -0.04 1.46 1.35 1i2dA1 LYS 165 HD2 -0.05 -0.02 -0.02 -0.04 1.69 1.55 1i2dA1 LYS 165 HD3 -0.06 -0.00 -0.03 -0.04 1.68 1.55 1i2dA1 LYS 165 HE2 -0.07 0.12 -0.07 -0.04 2.99 2.93 1i2dA1 LYS 165 HE3 -0.05 -0.05 -0.05 -0.04 2.99 2.80 1i2dA1 LEU 166 H -0.08 0.06 0.08 -0.55 8.37 7.89 1i2dA1 LEU 166 HA -0.14 -0.02 0.32 -0.75 4.35 3.75 1i2dA1 LEU 166 HB2 -0.25 -0.00 -0.10 -0.04 1.64 1.24 1i2dA1 LEU 166 HB3 -0.37 0.07 -0.04 -0.04 1.64 1.25 1i2dA1 LEU 166 HG -0.05 -0.02 0.03 -0.04 1.64 1.56 1i2dA1 LEU 166 HD13 -0.05 0.03 -0.03 -0.04 0.93 0.84 1i2dA1 LEU 166 HD23 -0.06 -0.02 0.00 -0.04 0.89 0.78 1i2dA1 ASN 167 H -0.23 0.03 0.13 -0.55 8.53 7.91 1i2dA1 ASN 167 HA -0.29 0.22 0.80 -0.75 4.76 4.74 1i2dA1 ASN 167 HB2 -0.13 -0.09 0.11 -0.04 2.88 2.72 1i2dA1 ASN 167 HB3 -0.36 -0.00 -0.06 -0.04 2.79 2.32 1i2dA1 ASN 167 HD21 -0.04 0.03 -0.03 -0.04 7.03 6.95 1i2dA1 ASN 167 HD22 0.01 -0.05 -0.02 -0.04 7.74 7.64 1i2dA1 HIS 168 H -0.37 0.33 0.11 -0.55 8.41 7.94 1i2dA1 HIS 168 HA -0.12 0.15 0.79 -0.75 4.63 4.70 1i2dA1 HIS 168 HB2 -0.14 0.04 -0.05 -0.04 3.26 3.06 1i2dA1 HIS 168 HB3 -0.08 -0.01 -0.09 -0.04 3.20 2.97 1i2dA1 HIS 168 HD2 -0.09 0.03 -0.21 -0.04 6.97 6.65 1i2dA1 HIS 168 HE1 -0.05 -0.03 -0.06 -0.04 7.75 7.56 1i2dA1 TYR 169 H 0.24 0.15 0.09 -0.55 8.29 8.21 1i2dA1 TYR 169 HA 0.02 0.32 1.12 -0.75 4.56 5.26 1i2dA1 TYR 169 HB2 0.03 0.01 0.06 -0.04 3.06 3.12 1i2dA1 TYR 169 HB3 0.00 0.03 0.13 -0.04 2.98 3.10 1i2dA1 TYR 169 HD2 -0.00 0.00 -0.07 -0.04 7.15 7.04 1i2dA1 TYR 169 HE2 -0.03 0.01 -0.10 -0.04 6.85 6.68 1i2dA1 ASP 170 H 0.10 0.07 -0.08 -0.55 8.40 7.95 1i2dA1 ASP 170 HA -0.12 0.18 0.85 -0.75 4.63 4.79 1i2dA1 ASP 170 HB2 -0.28 0.04 -0.08 -0.04 2.71 2.35 1i2dA1 ASP 170 HB3 0.20 0.02 -0.02 -0.04 2.70 2.86 1i2dA1 TYR 171 H -0.32 0.19 0.12 -0.55 8.29 7.73 1i2dA1 TYR 171 HA -0.00 0.03 0.30 -0.75 4.56 4.13 1i2dA1 TYR 171 HB2 -0.05 0.18 -0.06 -0.04 3.06 3.09 1i2dA1 TYR 171 HB3 -0.02 -0.02 0.08 -0.04 2.98 2.97 1i2dA1 TYR 171 HD2 0.01 0.04 -0.16 -0.04 7.15 7.00 1i2dA1 TYR 171 HE2 -0.10 0.01 -0.10 -0.04 6.85 6.61 1i2dA1 VAL 172 H -0.01 0.15 -0.20 -0.55 8.24 7.63 1i2dA1 VAL 172 HA -0.05 0.12 0.18 -0.75 4.13 3.62 1i2dA1 VAL 172 HB -0.08 0.04 0.01 -0.04 2.12 2.05 1i2dA1 VAL 172 HG13 -0.07 -0.02 -0.10 -0.04 0.97 0.74 1i2dA1 VAL 172 HG23 -0.05 0.00 -0.06 -0.04 0.95 0.80 1i2dA1 ALA 173 H -0.03 0.01 -0.25 -0.55 8.40 7.58 1i2dA1 ALA 173 HA -0.18 0.17 0.49 -0.75 4.34 4.07 1i2dA1 ALA 173 HB3 -0.05 -0.00 0.04 -0.04 1.41 1.36 1i2dA1 LEU 174 H -0.04 0.26 -0.43 -0.55 8.37 7.61 1i2dA1 LEU 174 HA -0.09 0.29 0.86 -0.75 4.35 4.65 1i2dA1 LEU 174 HB2 0.02 0.03 0.00 -0.04 1.64 1.65 1i2dA1 LEU 174 HB3 -0.01 -0.04 0.05 -0.04 1.64 1.60 1i2dA1 LEU 174 HG 0.05 -0.13 -0.12 -0.04 1.64 1.40 1i2dA1 LEU 174 HD13 -0.07 -0.01 -0.08 -0.04 0.93 0.73 1i2dA1 LEU 174 HD23 0.03 0.06 -0.08 -0.04 0.89 0.86 1i2dA1 ARG 175 H -0.19 0.27 -0.22 -0.55 8.46 7.76 1i2dA1 ARG 175 HA -0.06 0.08 0.78 -0.75 4.34 4.38 1i2dA1 ARG 175 HB2 -0.11 0.06 0.08 -0.04 1.90 1.90 1i2dA1 ARG 175 HB3 -0.08 -0.04 -0.05 -0.04 1.80 1.58 1i2dA1 ARG 175 HG2 -0.14 -0.06 -0.11 -0.04 1.67 1.32 1i2dA1 ARG 175 HG3 -0.07 0.09 -0.12 -0.04 1.67 1.54 1i2dA1 ARG 175 HD2 -0.07 -0.02 -0.19 -0.04 3.22 2.90 1i2dA1 ARG 175 HD3 -0.18 -0.06 -0.13 -0.04 3.22 2.81 1i2dA1 TYR 176 H 0.09 0.36 0.19 -0.55 8.29 8.38 1i2dA1 TYR 176 HA -0.06 0.17 0.88 -0.75 4.56 4.79 1i2dA1 TYR 176 HB2 -0.02 0.01 -0.06 -0.04 3.06 2.95 1i2dA1 TYR 176 HB3 -0.07 -0.00 -0.04 -0.04 2.98 2.82 1i2dA1 TYR 176 HD2 -0.12 -0.10 -0.22 -0.04 7.15 6.67 1i2dA1 TYR 176 HE2 -0.30 0.05 -0.03 -0.04 6.85 6.53 1i2dA1 THR 177 H 0.06 0.08 0.16 -0.55 8.28 8.03 1i2dA1 THR 177 HA 0.04 0.23 0.83 -0.75 4.39 4.73 1i2dA1 THR 177 HB -0.06 0.08 0.18 -0.04 4.32 4.48 1i2dA1 THR 177 HG23 -0.03 0.02 0.00 -0.04 1.22 1.17 1i2dA1 PRO 178 HA -0.24 0.15 0.43 -0.51 4.44 4.26 1i2dA1 PRO 178 HB2 -0.19 -0.03 0.11 -0.04 2.28 2.12 1i2dA1 PRO 178 HB3 -0.30 0.44 -0.05 -0.04 2.02 2.06 1i2dA1 PRO 178 HG2 -0.36 -0.03 -0.24 -0.04 2.03 1.36 1i2dA1 PRO 178 HG3 -1.44 0.06 -0.11 -0.04 2.03 0.51 1i2dA1 PRO 178 HD2 -0.16 0.17 0.23 -0.04 3.68 3.88 1i2dA1 PRO 178 HD3 -0.16 0.12 0.14 -0.04 3.65 3.71 1i2dA1 ALA 179 H -0.09 0.12 -0.13 -0.55 8.40 7.76 1i2dA1 ALA 179 HA -0.06 0.15 0.36 -0.75 4.34 4.04 1i2dA1 ALA 179 HB3 -0.04 -0.01 0.06 -0.04 1.41 1.38 1i2dA1 GLU 180 H -0.02 -0.02 -0.21 -0.55 8.60 7.80 1i2dA1 GLU 180 HA -0.00 0.07 0.43 -0.75 4.29 4.03 1i2dA1 GLU 180 HB2 0.12 -0.13 0.20 -0.04 2.09 2.23 1i2dA1 GLU 180 HB3 0.12 0.10 0.04 -0.04 1.99 2.21 1i2dA1 GLU 180 HG2 -0.02 0.06 0.04 -0.04 2.34 2.38 1i2dA1 GLU 180 HG3 -0.01 -0.09 0.06 -0.04 2.34 2.25 1i2dA1 LEU 181 H -0.06 0.66 -0.11 -0.55 8.37 8.32 1i2dA1 LEU 181 HA -0.60 -0.01 0.32 -0.75 4.35 3.30 1i2dA1 LEU 181 HB2 -0.15 -0.05 -0.01 -0.04 1.64 1.38 1i2dA1 LEU 181 HB3 -0.31 0.26 0.11 -0.04 1.64 1.65 1i2dA1 LEU 181 HG -1.31 0.05 -0.11 -0.04 1.64 0.23 1i2dA1 LEU 181 HD13 -0.91 -0.03 -0.08 -0.04 0.93 -0.14 1i2dA1 LEU 181 HD23 -0.19 0.01 -0.12 -0.04 0.89 0.55 1i2dA1 ARG 182 H -0.18 0.63 -0.08 -0.55 8.46 8.27 1i2dA1 ARG 182 HA -0.12 0.09 0.38 -0.75 4.34 3.94 1i2dA1 ARG 182 HB2 -0.06 0.05 0.16 -0.04 1.90 2.01 1i2dA1 ARG 182 HB3 -0.01 -0.06 0.00 -0.04 1.80 1.69 1i2dA1 ARG 182 HG2 0.04 -0.00 -0.01 -0.04 1.67 1.66 1i2dA1 ARG 182 HG3 -0.06 0.15 -0.01 -0.04 1.67 1.70 1i2dA1 ARG 182 HD2 -0.05 -0.13 -0.22 -0.04 3.22 2.79 1i2dA1 ARG 182 HD3 -0.01 -0.09 -0.03 -0.04 3.22 3.05 1i2dA1 VAL 183 H -0.07 0.47 -0.21 -0.55 8.24 7.87 1i2dA1 VAL 183 HA -0.02 0.02 0.43 -0.75 4.13 3.81 1i2dA1 VAL 183 HB -0.01 0.13 0.17 -0.04 2.12 2.37 1i2dA1 VAL 183 HG13 0.00 -0.03 -0.07 -0.04 0.97 0.83 1i2dA1 VAL 183 HG23 -0.02 0.03 0.06 -0.04 0.95 0.98 1i2dA1 HIS 184 H -0.09 0.47 -0.31 -0.55 8.41 7.92 1i2dA1 HIS 184 HA -0.14 -0.03 0.56 -0.75 4.63 4.27 1i2dA1 HIS 184 HB2 -0.17 0.04 0.10 -0.04 3.26 3.19 1i2dA1 HIS 184 HB3 -0.54 0.13 0.17 -0.04 3.20 2.92 1i2dA1 HIS 184 HD2 -0.45 0.01 -0.12 -0.04 6.97 6.36 1i2dA1 HIS 184 HE1 -0.06 -0.03 -0.02 -0.04 7.75 7.59 1i2dA1 PHE 185 H -0.34 0.78 0.07 -0.55 8.34 8.30 1i2dA1 PHE 185 HA -0.50 -0.05 0.31 -0.75 4.62 3.63 1i2dA1 PHE 185 HB2 -0.04 0.12 0.11 -0.04 3.15 3.30 1i2dA1 PHE 185 HB3 0.06 0.07 -0.07 -0.04 3.06 3.08 1i2dA1 PHE 185 HD2 -0.21 0.01 -0.09 -0.04 7.28 6.95 1i2dA1 PHE 185 HE2 -0.02 -0.02 -0.28 -0.04 7.38 7.01 1i2dA1 PHE 185 HZ -0.05 -0.09 -0.21 -0.04 7.32 6.93 1i2dA1 ASP 186 H 0.01 0.43 -0.46 -0.55 8.40 7.83 1i2dA1 ASP 186 HA 0.03 0.11 0.49 -0.75 4.63 4.52 1i2dA1 ASP 186 HB2 0.00 0.17 0.19 -0.04 2.71 3.03 1i2dA1 ASP 186 HB3 -0.02 -0.00 0.05 -0.04 2.70 2.69 1i2dA1 LYS 187 H -0.09 0.61 0.09 -0.55 8.42 8.47 1i2dA1 LYS 187 HA -0.06 -0.06 0.42 -0.75 4.32 3.86 1i2dA1 LYS 187 HB2 -0.05 0.03 0.20 -0.04 1.87 2.01 1i2dA1 LYS 187 HB3 -0.21 0.08 0.17 -0.04 1.79 1.78 1i2dA1 LYS 187 HG2 -0.07 0.01 -0.04 -0.04 1.46 1.32 1i2dA1 LYS 187 HG3 -0.03 -0.07 0.06 -0.04 1.46 1.38 1i2dA1 LYS 187 HD2 0.05 -0.02 0.01 -0.04 1.69 1.69 1i2dA1 LYS 187 HD3 -0.03 0.02 -0.04 -0.04 1.68 1.59 1i2dA1 LYS 187 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1i2dA1 LYS 187 HE3 0.00 -0.03 0.00 -0.04 2.99 2.92 1i2dA1 LEU 188 H -0.39 0.66 -0.29 -0.55 8.37 7.80 1i2dA1 LEU 188 HA -0.24 -0.01 0.49 -0.75 4.35 3.84 1i2dA1 LEU 188 HB2 -1.18 0.04 0.01 -0.04 1.64 0.47 1i2dA1 LEU 188 HB3 -0.87 -0.04 0.05 -0.04 1.64 0.74 1i2dA1 LEU 188 HG -1.13 0.20 -0.06 -0.04 1.64 0.62 1i2dA1 LEU 188 HD13 -1.15 -0.03 -0.12 -0.04 0.93 -0.41 1i2dA1 LEU 188 HD23 -0.38 -0.03 -0.09 -0.04 0.89 0.35 1i2dA1 GLY 189 H -0.07 0.49 -0.42 -0.55 8.43 7.89 1i2dA1 GLY 189 HA2 0.05 0.02 0.35 -0.51 4.01 3.93 1i2dA1 GLY 189 HA3 0.08 -0.05 0.50 -0.51 4.01 4.03 1i2dA1 TRP 190 H 0.18 0.53 0.04 -0.55 7.97 8.17 1i2dA1 TRP 190 HA -0.07 0.05 0.57 -0.75 4.62 4.42 1i2dA1 TRP 190 HB2 -0.10 0.02 0.02 -0.04 3.23 3.13 1i2dA1 TRP 190 HB3 -0.21 -0.05 -0.07 -0.04 3.23 2.85 1i2dA1 TRP 190 HD1 -0.06 0.11 -0.42 -0.04 7.22 6.82 1i2dA1 TRP 190 HE1 -0.06 0.07 -0.03 -0.04 10.20 10.14 1i2dA1 TRP 190 HE3 -0.60 0.01 -0.16 -0.04 7.59 6.79 1i2dA1 TRP 190 HZ2 -0.06 0.03 -0.34 -0.04 7.44 7.03 1i2dA1 TRP 190 HZ3 -0.11 -0.04 -0.30 -0.04 7.13 6.64 1i2dA1 TRP 190 HH2 -0.06 -0.04 -0.31 -0.04 7.19 6.75 1i2dA1 SER 191 H 0.01 -0.08 0.24 -0.55 8.46 8.08 1i2dA1 SER 191 HA 0.06 0.35 0.89 -0.75 4.49 5.03 1i2dA1 SER 191 HB2 0.02 -0.03 0.01 -0.04 3.95 3.91 1i2dA1 SER 191 HB3 0.04 0.02 -0.01 -0.04 3.93 3.95 1i2dA1 ARG 192 H -0.10 0.04 0.27 -0.55 8.46 8.12 1i2dA1 ARG 192 HA 0.02 0.19 0.93 -0.75 4.34 4.73 1i2dA1 ARG 192 HB2 -0.12 0.02 0.17 -0.04 1.90 1.92 1i2dA1 ARG 192 HB3 0.06 0.01 0.06 -0.04 1.80 1.89 1i2dA1 ARG 192 HG2 0.01 0.05 -0.19 -0.04 1.67 1.50 1i2dA1 ARG 192 HG3 -0.05 -0.17 0.04 -0.04 1.67 1.44 1i2dA1 ARG 192 HD2 -0.03 -0.12 0.07 -0.04 3.22 3.10 1i2dA1 ARG 192 HD3 -0.07 0.60 0.21 -0.04 3.22 3.92 1i2dA1 VAL 193 H 0.01 0.11 0.13 -0.55 8.24 7.95 1i2dA1 VAL 193 HA -0.26 0.28 0.99 -0.75 4.13 4.38 1i2dA1 VAL 193 HB -0.29 -0.02 0.04 -0.04 2.12 1.82 1i2dA1 VAL 193 HG13 -0.22 -0.01 -0.36 -0.04 0.97 0.35 1i2dA1 VAL 193 HG23 -0.59 0.01 -0.32 -0.04 0.95 -0.00 1i2dA1 VAL 194 H -0.15 0.62 0.19 -0.55 8.24 8.36 1i2dA1 VAL 194 HA 0.10 0.10 0.60 -0.75 4.13 4.17 1i2dA1 VAL 194 HB 0.01 -0.08 -0.17 -0.04 2.12 1.84 1i2dA1 VAL 194 HG13 0.06 -0.02 -0.20 -0.04 0.97 0.77 1i2dA1 VAL 194 HG23 -0.16 0.07 -0.21 -0.04 0.95 0.62 1i2dA1 ALA 195 H 0.22 0.60 0.41 -0.55 8.40 9.08 1i2dA1 ALA 195 HA 0.13 0.27 0.91 -0.75 4.34 4.89 1i2dA1 ALA 195 HB3 0.19 -0.01 0.02 -0.04 1.41 1.57 1i2dA1 PHE 196 H 0.23 0.61 0.35 -0.55 8.34 8.98 1i2dA1 PHE 196 HA -0.00 0.04 0.89 -0.75 4.62 4.80 1i2dA1 PHE 196 HB2 0.00 0.03 -0.06 -0.04 3.15 3.08 1i2dA1 PHE 196 HB3 -0.02 -0.05 0.18 -0.04 3.06 3.14 1i2dA1 PHE 196 HD2 -0.06 -0.03 -0.07 -0.04 7.28 7.08 1i2dA1 PHE 196 HE2 -0.06 -0.08 -0.08 -0.04 7.38 7.13 1i2dA1 PHE 196 HZ 0.07 -0.11 -0.02 -0.04 7.32 7.22 1i2dA1 GLN 197 H -0.32 0.14 0.15 -0.55 8.47 7.90 1i2dA1 GLN 197 HA -0.20 0.31 0.62 -0.75 4.36 4.33 1i2dA1 GLN 197 HB2 0.14 0.08 0.05 -0.04 2.15 2.37 1i2dA1 GLN 197 HB3 -0.01 0.04 0.13 -0.04 2.02 2.14 1i2dA1 GLN 197 HG2 -0.09 -0.05 -0.06 -0.04 2.40 2.16 1i2dA1 GLN 197 HG3 -0.39 -0.08 -0.37 -0.04 2.39 1.51 1i2dA1 GLN 197 HE21 -0.20 0.02 -0.08 -0.04 6.97 6.67 1i2dA1 GLN 197 HE22 -0.20 -0.11 -0.14 -0.04 7.69 7.20 1i2dA1 THR 198 H -0.32 0.26 0.20 -0.55 8.28 7.87 1i2dA1 THR 198 HA -0.34 -0.02 0.27 -0.75 4.39 3.54 1i2dA1 THR 198 HB -0.67 0.26 0.03 -0.04 4.32 3.90 1i2dA1 THR 198 HG23 -0.27 0.02 -0.24 -0.04 1.22 0.70 1i2dA1 ARG 199 H -0.12 0.13 0.13 -0.55 8.46 8.05 1i2dA1 ARG 199 HA -0.03 0.28 0.87 -0.75 4.34 4.70 1i2dA1 ARG 199 HB2 -0.03 0.03 0.21 -0.04 1.90 2.06 1i2dA1 ARG 199 HB3 -0.07 0.01 0.02 -0.04 1.80 1.72 1i2dA1 ARG 199 HG2 -0.09 -0.07 -0.04 -0.04 1.67 1.43 1i2dA1 ARG 199 HG3 -0.05 0.07 -0.05 -0.04 1.67 1.59 1i2dA1 ARG 199 HD2 -0.02 -0.09 0.05 -0.04 3.22 3.11 1i2dA1 ARG 199 HD3 -0.03 -0.02 -0.03 -0.04 3.22 3.11 1i2dA1 ASN 200 H -0.02 0.09 0.04 -0.55 8.53 8.09 1i2dA1 ASN 200 HA -0.01 0.26 0.89 -0.75 4.76 5.14 1i2dA1 ASN 200 HB2 -0.08 -0.12 0.01 -0.04 2.88 2.65 1i2dA1 ASN 200 HB3 -0.06 0.18 0.08 -0.04 2.79 2.96 1i2dA1 ASN 200 HD21 0.02 -0.00 -0.05 -0.04 7.03 6.96 1i2dA1 ASN 200 HD22 -0.00 -0.04 -0.04 -0.04 7.74 7.61 1i2dA1 PRO 201 HA -0.29 0.09 0.45 -0.51 4.44 4.18 1i2dA1 PRO 201 HB2 -0.29 0.06 -0.11 -0.04 2.28 1.90 1i2dA1 PRO 201 HB3 -0.19 0.07 0.02 -0.04 2.02 1.88 1i2dA1 PRO 201 HG2 -0.08 -0.02 -0.00 -0.04 2.03 1.88 1i2dA1 PRO 201 HG3 -0.01 0.10 0.01 -0.04 2.03 2.09 1i2dA1 PRO 201 HD2 -0.02 0.05 0.22 -0.04 3.68 3.89 1i2dA1 PRO 201 HD3 -0.06 0.16 0.11 -0.04 3.65 3.82 1i2dA1 MET 202 H -0.09 0.17 0.07 -0.55 8.47 8.07 1i2dA1 MET 202 HA -0.34 0.08 0.76 -0.75 4.52 4.27 1i2dA1 MET 202 HB2 0.15 0.02 0.07 -0.04 2.15 2.36 1i2dA1 MET 202 HB3 0.06 0.02 -0.10 -0.04 2.03 1.96 1i2dA1 MET 202 HG2 0.13 -0.05 -0.07 -0.04 2.63 2.60 1i2dA1 MET 202 HG3 0.25 0.06 -0.13 -0.04 2.56 2.69 1i2dA1 MET 202 HE3 -0.10 -0.01 -0.20 -0.04 2.10 1.75 1i2dA1 HIS 203 H 0.33 0.06 0.14 -0.55 8.41 8.41 1i2dA1 HIS 203 HA -0.14 0.22 0.92 -0.75 4.63 4.87 1i2dA1 HIS 203 HB2 -0.24 -0.12 0.11 -0.04 3.26 2.97 1i2dA1 HIS 203 HB3 -0.78 0.34 0.35 -0.04 3.20 3.07 1i2dA1 HIS 203 HD2 0.08 -0.04 -0.04 -0.04 6.97 6.92 1i2dA1 HIS 203 HE1 0.01 0.05 -0.18 -0.04 7.75 7.59 1i2dA1 ARG 204 H -0.35 0.48 0.22 -0.55 8.46 8.26 1i2dA1 ARG 204 HA -0.37 0.06 0.29 -0.75 4.34 3.55 1i2dA1 ARG 204 HB2 -0.35 0.26 -0.16 -0.04 1.90 1.61 1i2dA1 ARG 204 HB3 -0.51 0.04 -0.14 -0.04 1.80 1.14 1i2dA1 ARG 204 HG2 -1.01 -0.18 -0.17 -0.04 1.67 0.26 1i2dA1 ARG 204 HG3 -0.43 0.19 -0.41 -0.04 1.67 0.99 1i2dA1 ARG 204 HD2 -0.59 -0.02 -0.08 -0.04 3.22 2.48 1i2dA1 ARG 204 HD3 -0.78 -0.04 -0.04 -0.04 3.22 2.32 1i2dA1 ALA 205 H -0.24 0.16 -0.19 -0.55 8.40 7.58 1i2dA1 ALA 205 HA -0.32 0.10 0.33 -0.75 4.34 3.70 1i2dA1 ALA 205 HB3 -0.21 0.00 0.02 -0.04 1.41 1.18 1i2dA1 HIS 206 H -0.32 0.18 -0.22 -0.55 8.41 7.51 1i2dA1 HIS 206 HA -0.25 0.00 0.41 -0.75 4.63 4.04 1i2dA1 HIS 206 HB2 -0.11 0.09 0.03 -0.04 3.26 3.24 1i2dA1 HIS 206 HB3 -0.25 0.03 0.03 -0.04 3.20 2.97 1i2dA1 HIS 206 HD2 0.24 0.01 -0.02 -0.04 6.97 7.16 1i2dA1 HIS 206 HE1 0.12 0.06 0.04 -0.04 7.75 7.93 1i2dA1 ARG 207 H -0.12 0.40 -0.24 -0.55 8.46 7.95 1i2dA1 ARG 207 HA -0.17 0.04 0.29 -0.75 4.34 3.75 1i2dA1 ARG 207 HB2 -0.00 -0.03 -0.04 -0.04 1.90 1.78 1i2dA1 ARG 207 HB3 -0.10 0.10 0.05 -0.04 1.80 1.81 1i2dA1 ARG 207 HG2 -0.70 -0.03 -0.05 -0.04 1.67 0.85 1i2dA1 ARG 207 HG3 -0.38 0.02 -0.10 -0.04 1.67 1.17 1i2dA1 ARG 207 HD2 0.03 -0.03 -0.08 -0.04 3.22 3.10 1i2dA1 ARG 207 HD3 -0.21 -0.03 -0.30 -0.04 3.22 2.64 1i2dA1 GLU 208 H -0.29 0.41 -0.33 -0.55 8.60 7.84 1i2dA1 GLU 208 HA -0.17 0.06 0.34 -0.75 4.29 3.76 1i2dA1 GLU 208 HB2 -0.27 0.12 0.11 -0.04 2.09 2.02 1i2dA1 GLU 208 HB3 -0.12 -0.02 -0.03 -0.04 1.99 1.77 1i2dA1 GLU 208 HG2 -0.60 0.26 0.02 -0.04 2.34 1.98 1i2dA1 GLU 208 HG3 -0.58 -0.08 -0.04 -0.04 2.34 1.59 1i2dA1 LEU 209 H -0.34 0.39 -0.06 -0.55 8.37 7.81 1i2dA1 LEU 209 HA -0.75 0.02 0.34 -0.75 4.35 3.21 1i2dA1 LEU 209 HB2 -0.51 0.06 0.07 -0.04 1.64 1.23 1i2dA1 LEU 209 HB3 -0.93 -0.03 -0.06 -0.04 1.64 0.59 1i2dA1 LEU 209 HG -0.37 0.18 0.05 -0.04 1.64 1.46 1i2dA1 LEU 209 HD13 -0.07 -0.03 -0.04 -0.04 0.93 0.74 1i2dA1 LEU 209 HD23 -0.74 -0.02 -0.04 -0.04 0.89 0.05 1i2dA1 THR 210 H -0.34 0.55 -0.18 -0.55 8.28 7.77 1i2dA1 THR 210 HA -0.10 -0.01 0.28 -0.75 4.39 3.80 1i2dA1 THR 210 HB -0.04 -0.01 -0.05 -0.04 4.32 4.18 1i2dA1 THR 210 HG23 -0.56 0.01 -0.03 -0.04 1.22 0.59 1i2dA1 VAL 211 H -0.08 0.46 -0.21 -0.55 8.24 7.86 1i2dA1 VAL 211 HA 0.03 0.08 0.46 -0.75 4.13 3.95 1i2dA1 VAL 211 HB -0.05 0.03 0.08 -0.04 2.12 2.14 1i2dA1 VAL 211 HG13 -0.00 -0.01 0.02 -0.04 0.97 0.93 1i2dA1 VAL 211 HG23 -0.05 0.09 0.02 -0.04 0.95 0.97 1i2dA1 ARG 212 H -0.03 0.55 -0.21 -0.55 8.46 8.22 1i2dA1 ARG 212 HA 0.05 0.02 0.48 -0.75 4.34 4.14 1i2dA1 ARG 212 HB2 0.13 0.11 0.24 -0.04 1.90 2.34 1i2dA1 ARG 212 HB3 0.27 -0.08 -0.01 -0.04 1.80 1.95 1i2dA1 ARG 212 HG2 0.08 -0.04 0.04 -0.04 1.67 1.71 1i2dA1 ARG 212 HG3 0.01 0.10 0.06 -0.04 1.67 1.80 1i2dA1 ARG 212 HD2 -0.02 -0.06 -0.22 -0.04 3.22 2.88 1i2dA1 ARG 212 HD3 0.24 -0.06 -0.03 -0.04 3.22 3.33 1i2dA1 ALA 213 H 0.16 0.72 -0.03 -0.55 8.40 8.70 1i2dA1 ALA 213 HA 0.09 -0.01 0.40 -0.75 4.34 4.06 1i2dA1 ALA 213 HB3 0.18 0.01 -0.01 -0.04 1.41 1.55 1i2dA1 ALA 214 H -0.01 0.43 -0.39 -0.55 8.40 7.89 1i2dA1 ALA 214 HA -0.13 -0.01 0.23 -0.75 4.34 3.67 1i2dA1 ALA 214 HB3 -0.08 0.06 0.08 -0.04 1.41 1.42 1i2dA1 ARG 215 H -0.02 0.51 -0.18 -0.55 8.46 8.22 1i2dA1 ARG 215 HA -0.05 0.03 0.45 -0.75 4.34 4.03 1i2dA1 ARG 215 HB2 -0.01 0.07 0.17 -0.04 1.90 2.09 1i2dA1 ARG 215 HB3 -0.00 0.04 0.21 -0.04 1.80 2.01 1i2dA1 ARG 215 HG2 -0.01 -0.01 -0.13 -0.04 1.67 1.47 1i2dA1 ARG 215 HG3 -0.02 -0.02 0.06 -0.04 1.67 1.65 1i2dA1 ARG 215 HD2 0.01 -0.02 0.01 -0.04 3.22 3.17 1i2dA1 ARG 215 HD3 -0.00 -0.05 0.00 -0.04 3.22 3.13 1i2dA1 SER 216 H -0.01 0.61 -0.02 -0.55 8.46 8.49 1i2dA1 SER 216 HA -0.03 0.03 0.50 -0.75 4.49 4.24 1i2dA1 SER 216 HB2 -0.03 -0.08 0.07 -0.04 3.95 3.88 1i2dA1 SER 216 HB3 -0.01 0.08 0.14 -0.04 3.93 4.10 1i2dA1 ARG 217 H -0.10 0.71 -0.01 -0.55 8.46 8.51 1i2dA1 ARG 217 HA -0.08 0.11 0.69 -0.75 4.34 4.31 1i2dA1 ARG 217 HB2 -0.41 0.04 -0.03 -0.04 1.90 1.45 1i2dA1 ARG 217 HB3 -0.53 -0.02 0.05 -0.04 1.80 1.25 1i2dA1 ARG 217 HG2 -0.12 -0.02 -0.00 -0.04 1.67 1.49 1i2dA1 ARG 217 HG3 -0.22 -0.06 -0.08 -0.04 1.67 1.27 1i2dA1 ARG 217 HD2 0.14 -0.01 -0.07 -0.04 3.22 3.24 1i2dA1 ARG 217 HD3 -0.00 0.10 -0.10 -0.04 3.22 3.17 1i2dA1 GLN 218 H -0.09 0.20 -0.85 -0.55 8.47 7.19 1i2dA1 GLN 218 HA -0.10 0.03 0.35 -0.75 4.36 3.89 1i2dA1 GLN 218 HB2 -0.06 0.11 -0.22 -0.04 2.15 1.93 1i2dA1 GLN 218 HB3 -0.07 -0.09 0.24 -0.04 2.02 2.06 1i2dA1 GLN 218 HG2 -0.05 0.11 -0.06 -0.04 2.40 2.36 1i2dA1 GLN 218 HG3 -0.04 -0.11 0.01 -0.04 2.39 2.20 1i2dA1 GLN 218 HE21 -0.04 -0.15 0.10 -0.04 6.97 6.83 1i2dA1 GLN 218 HE22 -0.04 0.46 0.21 -0.04 7.69 8.27 1i2dA1 ALA 219 H -0.18 0.50 0.05 -0.55 8.40 8.23 1i2dA1 ALA 219 HA -0.25 0.20 0.96 -0.75 4.34 4.50 1i2dA1 ALA 219 HB3 -0.29 -0.03 -0.27 -0.04 1.41 0.79 1i2dA1 ASN 220 H -0.50 0.56 0.36 -0.55 8.53 8.40 1i2dA1 ASN 220 HA -0.63 0.15 0.80 -0.75 4.76 4.33 1i2dA1 ASN 220 HB2 -1.48 0.03 0.21 -0.04 2.88 1.59 1i2dA1 ASN 220 HB3 -2.73 0.05 0.08 -0.04 2.79 0.15 1i2dA1 ASN 220 HD21 -0.76 0.03 0.02 -0.04 7.03 6.29 1i2dA1 ASN 220 HD22 -0.90 -0.05 0.14 -0.04 7.74 6.89 1i2dA1 VAL 221 H -0.44 0.69 0.37 -0.55 8.24 8.31 1i2dA1 VAL 221 HA -0.15 0.26 1.05 -0.75 4.13 4.54 1i2dA1 VAL 221 HB -0.33 -0.08 0.05 -0.04 2.12 1.72 1i2dA1 VAL 221 HG13 -0.11 -0.03 -0.22 -0.04 0.97 0.57 1i2dA1 VAL 221 HG23 -0.14 0.02 -0.14 -0.04 0.95 0.64 1i2dA1 LEU 222 H 0.02 0.65 0.26 -0.55 8.37 8.76 1i2dA1 LEU 222 HA 0.17 0.24 0.93 -0.75 4.35 4.93 1i2dA1 LEU 222 HB2 0.23 0.05 -0.13 -0.04 1.64 1.74 1i2dA1 LEU 222 HB3 0.08 -0.04 0.06 -0.04 1.64 1.71 1i2dA1 LEU 222 HG 0.03 -0.05 -0.56 -0.04 1.64 1.02 1i2dA1 LEU 222 HD13 0.12 0.03 -0.17 -0.04 0.93 0.88 1i2dA1 LEU 222 HD23 -0.35 -0.02 -0.15 -0.04 0.89 0.33 1i2dA1 ILE 223 H 0.03 0.68 0.24 -0.55 8.25 8.65 1i2dA1 ILE 223 HA 0.13 0.00 0.69 -0.75 4.18 4.25 1i2dA1 ILE 223 HB -0.02 0.01 0.18 -0.04 1.89 2.01 1i2dA1 ILE 223 HG12 0.02 -0.02 -0.08 -0.04 1.49 1.38 1i2dA1 ILE 223 HG13 -0.10 0.01 -0.14 -0.04 1.21 0.94 1i2dA1 ILE 223 HG23 -0.10 -0.01 -0.08 -0.04 0.93 0.70 1i2dA1 ILE 223 HD13 0.05 -0.00 -0.11 -0.04 0.88 0.78 1i2dA1 HIS 224 H 0.09 0.46 0.20 -0.55 8.41 8.62 1i2dA1 HIS 224 HA -0.11 0.52 0.94 -0.75 4.63 5.22 1i2dA1 HIS 224 HB2 -0.01 -0.00 -0.13 -0.04 3.26 3.08 1i2dA1 HIS 224 HB3 -0.08 -0.08 0.12 -0.04 3.20 3.11 1i2dA1 HIS 224 HD2 -0.11 0.20 -0.17 -0.04 6.97 6.84 1i2dA1 HIS 224 HE1 -0.79 -0.02 -0.15 -0.04 7.75 6.74 1i2dA1 PRO 225 HA -0.29 0.00 0.69 -0.51 4.44 4.33 1i2dA1 PRO 225 HB2 -0.14 0.08 -0.10 -0.04 2.28 2.07 1i2dA1 PRO 225 HB3 -0.74 -0.03 -0.03 -0.04 2.02 1.18 1i2dA1 PRO 225 HG2 -0.19 -0.04 -0.06 -0.04 2.03 1.69 1i2dA1 PRO 225 HG3 -0.50 0.00 -0.11 -0.04 2.03 1.38 1i2dA1 PRO 225 HD2 -0.15 0.43 -0.01 -0.04 3.68 3.91 1i2dA1 PRO 225 HD3 -0.35 -0.01 -0.33 -0.04 3.65 2.92 1i2dA1 VAL 226 H -0.19 0.51 0.37 -0.55 8.24 8.38 1i2dA1 VAL 226 HA -0.25 0.21 0.88 -0.75 4.13 4.20 1i2dA1 VAL 226 HB -0.13 -0.01 0.16 -0.04 2.12 2.09 1i2dA1 VAL 226 HG13 -0.12 -0.01 -0.10 -0.04 0.97 0.71 1i2dA1 VAL 226 HG23 -0.25 -0.03 0.04 -0.04 0.95 0.67 1i2dA1 VAL 227 H -0.20 0.49 0.36 -0.55 8.24 8.33 1i2dA1 VAL 227 HA -0.19 0.12 0.71 -0.75 4.13 4.01 1i2dA1 VAL 227 HB -0.22 0.01 -0.16 -0.04 2.12 1.71 1i2dA1 VAL 227 HG13 -0.42 -0.01 -0.18 -0.04 0.97 0.32 1i2dA1 VAL 227 HG23 -0.11 0.00 -0.23 -0.04 0.95 0.58 1i2dA1 GLY 228 H -0.15 0.06 0.08 -0.55 8.43 7.88 1i2dA1 GLY 228 HA2 -0.13 0.08 0.48 -0.51 4.01 3.93 1i2dA1 GLY 228 HA3 -0.08 0.15 0.10 -0.51 4.01 3.67 1i2dA1 LEU 229 H -0.03 0.57 0.36 -0.55 8.37 8.72 1i2dA1 LEU 229 HA -0.00 0.17 0.61 -0.75 4.35 4.37 1i2dA1 LEU 229 HB2 -0.00 -0.15 0.11 -0.04 1.64 1.56 1i2dA1 LEU 229 HB3 -0.03 0.13 -0.01 -0.04 1.64 1.68 1i2dA1 LEU 229 HG 0.02 -0.05 -0.38 -0.04 1.64 1.20 1i2dA1 LEU 229 HD13 -0.02 -0.03 -0.08 -0.04 0.93 0.76 1i2dA1 LEU 229 HD23 0.03 0.10 0.16 -0.04 0.89 1.13 1i2dA1 THR 230 H -0.01 0.24 -0.00 -0.55 8.28 7.96 1i2dA1 THR 230 HA -0.01 0.01 0.61 -0.75 4.39 4.25 1i2dA1 THR 230 HB -0.00 0.09 -0.06 -0.04 4.32 4.31 1i2dA1 THR 230 HG23 -0.01 0.08 0.10 -0.04 1.22 1.35 1i2dA1 LYS 231 H -0.01 0.07 0.06 -0.55 8.42 7.98 1i2dA1 LYS 231 HA -0.04 0.13 0.47 -0.75 4.32 4.12 1i2dA1 LYS 231 HB2 -0.02 -0.04 0.08 -0.04 1.87 1.84 1i2dA1 LYS 231 HB3 -0.01 -0.02 0.03 -0.04 1.79 1.75 1i2dA1 LYS 231 HG2 -0.02 -0.04 -0.05 -0.04 1.46 1.31 1i2dA1 LYS 231 HG3 -0.06 0.04 0.09 -0.04 1.46 1.49 1i2dA1 LYS 231 HD2 -0.03 -0.02 0.02 -0.04 1.69 1.62 1i2dA1 LYS 231 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.58 1i2dA1 LYS 231 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1i2dA1 LYS 231 HE3 -0.03 0.11 0.06 -0.04 2.99 3.08 1i2dA1 PRO 232 HA 0.00 0.09 0.41 -0.51 4.44 4.43 1i2dA1 PRO 232 HB2 -0.00 -0.03 0.12 -0.04 2.28 2.32 1i2dA1 PRO 232 HB3 0.01 0.07 0.07 -0.04 2.02 2.12 1i2dA1 PRO 232 HG2 -0.01 0.03 0.10 -0.04 2.03 2.11 1i2dA1 PRO 232 HG3 -0.00 0.06 0.09 -0.04 2.03 2.13 1i2dA1 PRO 232 HD2 -0.05 0.06 0.21 -0.04 3.68 3.87 1i2dA1 PRO 232 HD3 -0.04 0.15 0.17 -0.04 3.65 3.89 1i2dA1 GLY 233 H 0.00 0.01 -0.20 -0.55 8.43 7.70 1i2dA1 GLY 233 HA2 0.01 0.40 1.20 -0.51 4.01 5.11 1i2dA1 GLY 233 HA3 0.01 -0.03 0.36 -0.51 4.01 3.84 1i2dA1 ASP 234 H 0.01 0.32 -0.21 -0.55 8.40 7.97 1i2dA1 ASP 234 HA 0.02 0.11 0.52 -0.75 4.63 4.52 1i2dA1 ASP 234 HB2 0.01 0.18 -0.05 -0.04 2.71 2.81 1i2dA1 ASP 234 HB3 0.01 -0.07 0.17 -0.04 2.70 2.76 1i2dA1 ILE 235 H 0.01 0.03 0.16 -0.55 8.25 7.90 1i2dA1 ILE 235 HA 0.02 0.09 0.42 -0.75 4.18 3.96 1i2dA1 ILE 235 HB -0.02 -0.06 0.11 -0.04 1.89 1.88 1i2dA1 ILE 235 HG12 0.01 0.13 0.05 -0.04 1.49 1.64 1i2dA1 ILE 235 HG13 0.01 -0.08 0.16 -0.04 1.21 1.25 1i2dA1 ILE 235 HG23 -0.02 0.04 -0.10 -0.04 0.93 0.81 1i2dA1 ILE 235 HD13 0.01 -0.01 0.03 -0.04 0.88 0.87 1i2dA1 ASP 236 H 0.03 0.16 0.17 -0.55 8.40 8.22 1i2dA1 ASP 236 HA 0.08 0.13 0.34 -0.75 4.63 4.43 1i2dA1 ASP 236 HB2 0.16 -0.05 0.11 -0.04 2.71 2.88 1i2dA1 ASP 236 HB3 0.08 0.18 0.16 -0.04 2.70 3.08 1i2dA1 HIS 237 H 0.11 0.20 0.13 -0.55 8.41 8.31 1i2dA1 HIS 237 HA -0.05 0.14 0.22 -0.75 4.63 4.18 1i2dA1 HIS 237 HB2 -0.12 0.03 0.06 -0.04 3.26 3.20 1i2dA1 HIS 237 HB3 -0.09 0.08 0.08 -0.04 3.20 3.22 1i2dA1 HIS 237 HD2 -0.23 -0.03 -0.24 -0.04 6.97 6.42 1i2dA1 HIS 237 HE1 -0.42 -0.00 0.01 -0.04 7.75 7.29 1i2dA1 PHE 238 H -0.42 0.11 -0.16 -0.55 8.34 7.32 1i2dA1 PHE 238 HA 0.04 0.07 0.36 -0.75 4.62 4.34 1i2dA1 PHE 238 HB2 -0.11 0.04 -0.01 -0.04 3.15 3.03 1i2dA1 PHE 238 HB3 0.01 0.05 -0.01 -0.04 3.06 3.07 1i2dA1 PHE 238 HD2 -0.16 -0.02 0.00 -0.04 7.28 7.06 1i2dA1 PHE 238 HE2 -0.04 -0.00 -0.01 -0.04 7.38 7.29 1i2dA1 PHE 238 HZ 0.09 -0.00 -0.01 -0.04 7.32 7.36 1i2dA1 THR 239 H 0.06 0.14 -0.33 -0.55 8.28 7.61 1i2dA1 THR 239 HA 0.01 0.10 0.40 -0.75 4.39 4.14 1i2dA1 THR 239 HB -0.02 0.09 0.01 -0.04 4.32 4.36 1i2dA1 THR 239 HG23 -0.04 0.01 -0.20 -0.04 1.22 0.95 1i2dA1 ARG 240 H -0.09 0.51 -0.21 -0.55 8.46 8.12 1i2dA1 ARG 240 HA -0.40 -0.01 0.31 -0.75 4.34 3.49 1i2dA1 ARG 240 HB2 -0.09 0.08 -0.03 -0.04 1.90 1.82 1i2dA1 ARG 240 HB3 -0.44 -0.05 -0.22 -0.04 1.80 1.05 1i2dA1 ARG 240 HG2 -0.15 -0.11 -0.19 -0.04 1.67 1.17 1i2dA1 ARG 240 HG3 -0.06 0.25 -0.26 -0.04 1.67 1.56 1i2dA1 ARG 240 HD2 0.05 -0.11 -0.52 -0.04 3.22 2.60 1i2dA1 ARG 240 HD3 -0.02 -0.03 -0.21 -0.04 3.22 2.92 1i2dA1 VAL 241 H -0.16 0.74 -0.18 -0.55 8.24 8.09 1i2dA1 VAL 241 HA 0.03 0.00 0.31 -0.75 4.13 3.72 1i2dA1 VAL 241 HB -0.40 0.08 0.08 -0.04 2.12 1.84 1i2dA1 VAL 241 HG13 -0.75 -0.01 -0.19 -0.04 0.97 -0.03 1i2dA1 VAL 241 HG23 -0.23 0.03 -0.07 -0.04 0.95 0.63 1i2dA1 ARG 242 H -0.09 0.51 -0.29 -0.55 8.46 8.03 1i2dA1 ARG 242 HA -0.01 -0.01 0.39 -0.75 4.34 3.95 1i2dA1 ARG 242 HB2 0.02 0.32 0.21 -0.04 1.90 2.41 1i2dA1 ARG 242 HB3 -0.03 0.07 0.04 -0.04 1.80 1.84 1i2dA1 ARG 242 HG2 0.02 -0.03 0.00 -0.04 1.67 1.62 1i2dA1 ARG 242 HG3 0.07 -0.06 0.03 -0.04 1.67 1.67 1i2dA1 ARG 242 HD2 0.02 0.03 -0.02 -0.04 3.22 3.21 1i2dA1 ARG 242 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.17 1i2dA1 ALA 243 H -0.22 0.50 -0.29 -0.55 8.40 7.85 1i2dA1 ALA 243 HA -0.09 0.01 0.42 -0.75 4.34 3.93 1i2dA1 ALA 243 HB3 -0.27 0.01 0.09 -0.04 1.41 1.20 1i2dA1 TYR 244 H -0.57 0.77 0.04 -0.55 8.29 7.98 1i2dA1 TYR 244 HA -0.02 -0.06 0.41 -0.75 4.56 4.14 1i2dA1 TYR 244 HB2 -0.06 0.08 0.07 -0.04 3.06 3.12 1i2dA1 TYR 244 HB3 -0.01 -0.04 0.00 -0.04 2.98 2.89 1i2dA1 TYR 244 HD2 -0.06 -0.05 -0.08 -0.04 7.15 6.91 1i2dA1 TYR 244 HE2 -0.08 0.04 -0.15 -0.04 6.85 6.61 1i2dA1 GLN 245 H 0.02 0.72 -0.24 -0.55 8.47 8.42 1i2dA1 GLN 245 HA 0.05 -0.02 0.40 -0.75 4.36 4.05 1i2dA1 GLN 245 HB2 0.01 0.15 0.14 -0.04 2.15 2.40 1i2dA1 GLN 245 HB3 0.02 -0.05 0.02 -0.04 2.02 1.97 1i2dA1 GLN 245 HG2 0.03 -0.05 0.01 -0.04 2.40 2.35 1i2dA1 GLN 245 HG3 0.00 0.07 0.02 -0.04 2.39 2.44 1i2dA1 GLN 245 HE21 0.10 -0.06 -0.05 -0.04 6.97 6.92 1i2dA1 GLN 245 HE22 0.04 0.01 -0.04 -0.04 7.69 7.66 1i2dA1 ALA 246 H -0.01 0.45 -0.31 -0.55 8.40 7.98 1i2dA1 ALA 246 HA -0.01 0.04 0.42 -0.75 4.34 4.03 1i2dA1 ALA 246 HB3 -0.01 -0.02 -0.01 -0.04 1.41 1.32 1i2dA1 LEU 247 H 0.02 0.39 -0.42 -0.55 8.37 7.81 1i2dA1 LEU 247 HA -0.17 -0.01 0.47 -0.75 4.35 3.89 1i2dA1 LEU 247 HB2 0.03 0.00 0.05 -0.04 1.64 1.68 1i2dA1 LEU 247 HB3 0.09 0.19 0.13 -0.04 1.64 2.01 1i2dA1 LEU 247 HG -0.07 -0.00 -0.19 -0.04 1.64 1.34 1i2dA1 LEU 247 HD13 -0.00 -0.01 -0.07 -0.04 0.93 0.81 1i2dA1 LEU 247 HD23 0.11 -0.02 -0.12 -0.04 0.89 0.82 1i2dA1 LEU 248 H 0.06 0.37 -0.06 -0.55 8.37 8.20 1i2dA1 LEU 248 HA 0.24 -0.04 0.28 -0.75 4.35 4.07 1i2dA1 LEU 248 HB2 0.05 0.15 0.09 -0.04 1.64 1.89 1i2dA1 LEU 248 HB3 0.07 -0.04 -0.03 -0.04 1.64 1.60 1i2dA1 LEU 248 HG 0.08 0.15 0.05 -0.04 1.64 1.87 1i2dA1 LEU 248 HD13 0.05 -0.00 0.00 -0.04 0.93 0.93 1i2dA1 LEU 248 HD23 0.05 -0.02 -0.12 -0.04 0.89 0.76 1i2dA1 PRO 249 HA 0.02 0.05 0.40 -0.51 4.44 4.40 1i2dA1 PRO 249 HB2 -0.06 0.02 -0.05 -0.04 2.28 2.15 1i2dA1 PRO 249 HB3 -0.01 -0.03 0.10 -0.04 2.02 2.03 1i2dA1 PRO 249 HG2 -0.01 0.02 0.01 -0.04 2.03 2.01 1i2dA1 PRO 249 HG3 0.01 -0.02 0.02 -0.04 2.03 2.00 1i2dA1 PRO 249 HD2 -0.05 0.28 -0.54 -0.04 3.68 3.33 1i2dA1 PRO 249 HD3 0.01 0.20 -0.12 -0.04 3.65 3.70 1i2dA1 ARG 250 H -0.13 0.73 -0.54 -0.55 8.46 7.98 1i2dA1 ARG 250 HA -0.20 0.05 0.67 -0.75 4.34 4.11 1i2dA1 ARG 250 HB2 -0.52 0.08 0.02 -0.04 1.90 1.44 1i2dA1 ARG 250 HB3 -0.50 -0.10 0.11 -0.04 1.80 1.26 1i2dA1 ARG 250 HG2 -0.55 0.13 0.04 -0.04 1.67 1.25 1i2dA1 ARG 250 HG3 -1.90 -0.15 0.03 -0.04 1.67 -0.40 1i2dA1 ARG 250 HD2 -0.49 -0.04 0.03 -0.04 3.22 2.68 1i2dA1 ARG 250 HD3 -0.29 0.09 -0.09 -0.04 3.22 2.89 1i2dA1 TYR 251 H 0.11 0.59 -0.05 -0.55 8.29 8.39 1i2dA1 TYR 251 HA -0.05 0.13 0.84 -0.75 4.56 4.73 1i2dA1 TYR 251 HB2 -0.02 0.02 0.04 -0.04 3.06 3.07 1i2dA1 TYR 251 HB3 -0.03 0.04 0.04 -0.04 2.98 2.99 1i2dA1 TYR 251 HD2 -0.05 0.11 -0.01 -0.04 7.15 7.16 1i2dA1 TYR 251 HE2 -0.07 -0.04 -0.16 -0.04 6.85 6.53 1i2dA1 PRO 252 HA 0.04 0.03 0.43 -0.51 4.44 4.43 1i2dA1 PRO 252 HB2 0.03 0.11 -0.04 -0.04 2.28 2.34 1i2dA1 PRO 252 HB3 0.02 -0.01 0.09 -0.04 2.02 2.08 1i2dA1 PRO 252 HG2 0.04 0.03 0.06 -0.04 2.03 2.13 1i2dA1 PRO 252 HG3 0.02 0.04 0.06 -0.04 2.03 2.11 1i2dA1 PRO 252 HD2 0.15 0.06 0.21 -0.04 3.68 4.06 1i2dA1 PRO 252 HD3 0.03 0.15 0.10 -0.04 3.65 3.88 1i2dA1 ASN 253 H 0.03 0.06 0.15 -0.55 8.53 8.22 1i2dA1 ASN 253 HA 0.05 -0.01 0.42 -0.75 4.76 4.47 1i2dA1 ASN 253 HB2 0.03 -0.04 0.17 -0.04 2.88 3.00 1i2dA1 ASN 253 HB3 0.04 0.04 -0.02 -0.04 2.79 2.81 1i2dA1 ASN 253 HD21 0.02 -0.01 0.05 -0.04 7.03 7.05 1i2dA1 ASN 253 HD22 0.02 -0.02 0.09 -0.04 7.74 7.79 1i2dA1 GLY 254 H 0.07 0.07 0.18 -0.55 8.43 8.20 1i2dA1 GLY 254 HA2 0.13 0.01 0.33 -0.51 4.01 3.97 1i2dA1 GLY 254 HA3 0.11 0.06 0.44 -0.51 4.01 4.10 1i2dA1 MET 255 H 0.06 0.10 -0.00 -0.55 8.47 8.07 1i2dA1 MET 255 HA -0.08 0.21 0.86 -0.75 4.52 4.76 1i2dA1 MET 255 HB2 0.02 0.20 -0.12 -0.04 2.15 2.21 1i2dA1 MET 255 HB3 -0.01 -0.09 0.01 -0.04 2.03 1.90 1i2dA1 MET 255 HG2 -0.15 0.03 0.09 -0.04 2.63 2.56 1i2dA1 MET 255 HG3 -0.04 -0.02 -0.02 -0.04 2.56 2.43 1i2dA1 MET 255 HE3 0.04 -0.01 0.02 -0.04 2.10 2.12 1i2dA1 ALA 256 H -0.03 0.04 0.15 -0.55 8.40 8.01 1i2dA1 ALA 256 HA -0.06 0.39 1.10 -0.75 4.34 5.00 1i2dA1 ALA 256 HB3 -0.63 -0.02 -0.03 -0.04 1.41 0.68 1i2dA1 VAL 257 H 0.14 0.61 0.35 -0.55 8.24 8.80 1i2dA1 VAL 257 HA 0.10 0.10 0.78 -0.75 4.13 4.35 1i2dA1 VAL 257 HB 0.28 0.05 0.05 -0.04 2.12 2.46 1i2dA1 VAL 257 HG13 0.02 -0.02 -0.24 -0.04 0.97 0.69 1i2dA1 VAL 257 HG23 -0.06 0.01 -0.19 -0.04 0.95 0.67 1i2dA1 LEU 258 H 0.06 0.18 0.12 -0.55 8.37 8.19 1i2dA1 LEU 258 HA 0.02 0.25 0.98 -0.75 4.35 4.86 1i2dA1 LEU 258 HB2 0.03 -0.03 -0.01 -0.04 1.64 1.59 1i2dA1 LEU 258 HB3 0.05 -0.02 0.12 -0.04 1.64 1.75 1i2dA1 LEU 258 HG 0.02 0.03 -0.36 -0.04 1.64 1.28 1i2dA1 LEU 258 HD13 -0.06 0.04 -0.07 -0.04 0.93 0.80 1i2dA1 LEU 258 HD23 0.04 -0.02 -0.11 -0.04 0.89 0.75 1i2dA1 GLY 259 H 0.06 0.72 0.31 -0.55 8.43 8.97 1i2dA1 GLY 259 HA2 0.23 0.28 0.84 -0.51 4.01 4.85 1i2dA1 GLY 259 HA3 0.14 -0.02 0.22 -0.51 4.01 3.85 1i2dA1 LEU 260 H 0.06 0.74 0.28 -0.55 8.37 8.90 1i2dA1 LEU 260 HA -0.15 0.23 0.77 -0.75 4.35 4.44 1i2dA1 LEU 260 HB2 -0.10 -0.05 -0.06 -0.04 1.64 1.38 1i2dA1 LEU 260 HB3 -0.15 -0.05 -0.08 -0.04 1.64 1.33 1i2dA1 LEU 260 HG -0.05 0.14 -0.13 -0.04 1.64 1.56 1i2dA1 LEU 260 HD13 -0.13 -0.01 -0.15 -0.04 0.93 0.59 1i2dA1 LEU 260 HD23 -0.09 -0.00 -0.26 -0.04 0.89 0.50 1i2dA1 LEU 261 H -0.31 0.62 0.25 -0.55 8.37 8.38 1i2dA1 LEU 261 HA -0.28 0.20 0.91 -0.75 4.35 4.43 1i2dA1 LEU 261 HB2 -1.19 0.15 -0.13 -0.04 1.64 0.42 1i2dA1 LEU 261 HB3 -0.54 0.04 0.03 -0.04 1.64 1.12 1i2dA1 LEU 261 HG -0.32 -0.33 -0.26 -0.04 1.64 0.69 1i2dA1 LEU 261 HD13 -0.34 0.02 -0.06 -0.04 0.93 0.51 1i2dA1 LEU 261 HD23 -0.47 0.01 -0.09 -0.04 0.89 0.30 1i2dA1 GLY 262 H -0.15 0.28 0.05 -0.55 8.43 8.06 1i2dA1 GLY 262 HA2 -0.18 0.06 0.30 -0.51 4.01 3.68 1i2dA1 GLY 262 HA3 -0.12 0.07 0.31 -0.51 4.01 3.76 1i2dA1 LEU 263 H -0.20 0.29 -0.62 -0.55 8.37 7.29 1i2dA1 LEU 263 HA -0.04 0.13 0.44 -0.75 4.35 4.13 1i2dA1 LEU 263 HB2 -0.25 0.06 -0.06 -0.04 1.64 1.35 1i2dA1 LEU 263 HB3 -0.21 -0.02 0.01 -0.04 1.64 1.38 1i2dA1 LEU 263 HG -0.05 -0.03 -0.50 -0.04 1.64 1.02 1i2dA1 LEU 263 HD13 -0.30 0.01 -0.11 -0.04 0.93 0.50 1i2dA1 LEU 263 HD23 -0.45 -0.00 -0.12 -0.04 0.89 0.28 1i2dA1 ALA 264 H 0.18 0.20 0.01 -0.55 8.40 8.24 1i2dA1 ALA 264 HA 0.04 0.09 1.04 -0.75 4.34 4.75 1i2dA1 ALA 264 HB3 0.12 0.00 0.11 -0.04 1.41 1.60 1i2dA1 MET 265 H 0.04 0.60 0.04 -0.55 8.47 8.60 1i2dA1 MET 265 HA 0.32 -0.01 0.34 -0.75 4.52 4.41 1i2dA1 MET 265 HB2 0.04 0.14 0.05 -0.04 2.15 2.34 1i2dA1 MET 265 HB3 0.12 -0.20 -0.00 -0.04 2.03 1.90 1i2dA1 MET 265 HG2 0.15 -0.02 -0.00 -0.04 2.63 2.71 1i2dA1 MET 265 HG3 -0.01 0.11 0.03 -0.04 2.56 2.65 1i2dA1 MET 265 HE3 -0.04 0.04 0.02 -0.04 2.10 2.08 1i2dA1 ARG 266 H 0.27 -0.12 0.18 -0.55 8.46 8.24 1i2dA1 ARG 266 HA -0.04 0.28 0.80 -0.75 4.34 4.62 1i2dA1 ARG 266 HB2 0.14 -0.08 0.04 -0.04 1.90 1.96 1i2dA1 ARG 266 HB3 -0.07 0.00 -0.10 -0.04 1.80 1.59 1i2dA1 ARG 266 HG2 0.03 0.02 -0.06 -0.04 1.67 1.61 1i2dA1 ARG 266 HG3 -0.14 0.02 -0.01 -0.04 1.67 1.50 1i2dA1 ARG 266 HD2 0.14 0.21 -0.36 -0.04 3.22 3.17 1i2dA1 ARG 266 HD3 -0.04 -0.06 -0.11 -0.04 3.22 2.96 1i2dA1 MET 267 H 0.14 -0.17 0.13 -0.55 8.47 8.03 1i2dA1 MET 267 HA 0.07 0.08 0.33 -0.75 4.52 4.24 1i2dA1 MET 267 HB2 -0.09 0.17 0.45 -0.04 2.15 2.64 1i2dA1 MET 267 HB3 -0.07 -0.01 0.12 -0.04 2.03 2.03 1i2dA1 MET 267 HG2 -0.02 0.01 -0.67 -0.04 2.63 1.91 1i2dA1 MET 267 HG3 -0.09 0.02 -0.10 -0.04 2.56 2.35 1i2dA1 MET 267 HE3 -0.00 -0.00 -0.38 -0.04 2.10 1.67 1i2dA1 GLY 268 H 0.15 -0.06 0.02 -0.55 8.43 8.00 1i2dA1 GLY 268 HA2 0.41 0.25 0.57 -0.51 4.01 4.73 1i2dA1 GLY 268 HA3 0.21 0.00 0.28 -0.51 4.01 3.99 1i2dA1 GLY 269 H 0.01 0.50 -0.53 -0.55 8.43 7.86 1i2dA1 GLY 269 HA2 -0.13 0.22 0.04 -0.51 4.01 3.63 1i2dA1 GLY 269 HA3 -0.95 0.05 0.20 -0.51 4.01 2.80 1i2dA1 PRO 270 HA -0.09 -0.06 0.39 -0.51 4.44 4.16 1i2dA1 PRO 270 HB2 -0.07 0.14 0.10 -0.04 2.28 2.41 1i2dA1 PRO 270 HB3 -0.02 0.01 0.03 -0.04 2.02 2.00 1i2dA1 PRO 270 HG2 -0.02 0.12 0.05 -0.04 2.03 2.14 1i2dA1 PRO 270 HG3 -0.07 -0.18 -0.05 -0.04 2.03 1.70 1i2dA1 PRO 270 HD2 -0.76 0.28 0.10 -0.04 3.68 3.27 1i2dA1 PRO 270 HD3 -0.89 0.03 0.16 -0.04 3.65 2.91 1i2dA1 ARG 271 H -0.15 0.38 -0.02 -0.55 8.46 8.11 1i2dA1 ARG 271 HA -0.10 0.05 0.46 -0.75 4.34 3.99 1i2dA1 ARG 271 HB2 -0.12 -0.04 0.12 -0.04 1.90 1.82 1i2dA1 ARG 271 HB3 -0.18 0.12 0.07 -0.04 1.80 1.76 1i2dA1 ARG 271 HG2 -0.09 -0.09 0.11 -0.04 1.67 1.55 1i2dA1 ARG 271 HG3 -0.10 0.05 0.20 -0.04 1.67 1.77 1i2dA1 ARG 271 HD2 -0.16 0.23 0.30 -0.04 3.22 3.55 1i2dA1 ARG 271 HD3 -0.26 -0.07 0.17 -0.04 3.22 3.03 1i2dA1 GLU 272 H -0.06 0.35 -0.34 -0.55 8.60 8.00 1i2dA1 GLU 272 HA 0.20 0.01 0.23 -0.75 4.29 3.98 1i2dA1 GLU 272 HB2 0.12 -0.19 0.05 -0.04 2.09 2.02 1i2dA1 GLU 272 HB3 -0.02 0.22 -0.16 -0.04 1.99 1.99 1i2dA1 GLU 272 HG2 -0.32 0.04 -0.15 -0.04 2.34 1.88 1i2dA1 GLU 272 HG3 -0.24 0.05 0.03 -0.04 2.34 2.13 1i2dA1 ALA 273 H -0.10 0.47 -0.61 -0.55 8.40 7.61 1i2dA1 ALA 273 HA -0.17 -0.02 0.32 -0.75 4.34 3.73 1i2dA1 ALA 273 HB3 -0.17 0.04 -0.05 -0.04 1.41 1.19 1i2dA1 ILE 274 H -0.08 0.46 -0.06 -0.55 8.25 8.03 1i2dA1 ILE 274 HA -0.07 0.08 0.41 -0.75 4.18 3.84 1i2dA1 ILE 274 HB -0.15 0.04 0.20 -0.04 1.89 1.94 1i2dA1 ILE 274 HG12 -0.07 0.05 -0.10 -0.04 1.49 1.33 1i2dA1 ILE 274 HG13 -0.05 0.01 -0.02 -0.04 1.21 1.11 1i2dA1 ILE 274 HG23 -0.29 0.00 -0.12 -0.04 0.93 0.48 1i2dA1 ILE 274 HD13 -0.11 -0.01 -0.06 -0.04 0.88 0.66 1i2dA1 TRP 275 H 0.01 0.58 -0.08 -0.55 7.97 7.93 1i2dA1 TRP 275 HA -0.48 0.00 0.33 -0.75 4.62 3.73 1i2dA1 TRP 275 HB2 -0.30 0.00 -0.03 -0.04 3.23 2.85 1i2dA1 TRP 275 HB3 -0.24 0.18 0.09 -0.04 3.23 3.21 1i2dA1 TRP 275 HD1 -0.87 0.02 0.02 -0.04 7.22 6.35 1i2dA1 TRP 275 HE1 -1.06 0.03 -0.08 -0.04 10.20 9.05 1i2dA1 TRP 275 HE3 -0.09 -0.06 -0.03 -0.04 7.59 7.37 1i2dA1 TRP 275 HZ2 -0.06 -0.01 -0.11 -0.04 7.44 7.22 1i2dA1 TRP 275 HZ3 0.07 -0.19 -0.04 -0.04 7.13 6.93 1i2dA1 TRP 275 HH2 0.12 0.16 -0.09 -0.04 7.19 7.34 1i2dA1 HIS 276 H -0.04 0.64 -0.20 -0.55 8.41 8.26 1i2dA1 HIS 276 HA -0.42 -0.03 0.36 -0.75 4.63 3.78 1i2dA1 HIS 276 HB2 0.10 0.14 0.10 -0.04 3.26 3.57 1i2dA1 HIS 276 HB3 -0.18 -0.02 -0.07 -0.04 3.20 2.89 1i2dA1 HIS 276 HD2 -0.49 -0.03 -0.09 -0.04 6.97 6.32 1i2dA1 HIS 276 HE1 0.02 -0.12 -0.07 -0.04 7.75 7.53 1i2dA1 ALA 277 H -0.16 0.50 -0.25 -0.55 8.40 7.95 1i2dA1 ALA 277 HA -0.64 0.00 0.31 -0.75 4.34 3.26 1i2dA1 ALA 277 HB3 -0.06 0.05 0.05 -0.04 1.41 1.42 1i2dA1 ILE 278 H -0.23 0.42 -0.22 -0.55 8.25 7.67 1i2dA1 ILE 278 HA -0.28 0.03 0.40 -0.75 4.18 3.58 1i2dA1 ILE 278 HB -0.26 0.13 0.22 -0.04 1.89 1.94 1i2dA1 ILE 278 HG12 -0.87 0.00 0.02 -0.04 1.49 0.60 1i2dA1 ILE 278 HG13 -0.33 0.05 -0.02 -0.04 1.21 0.87 1i2dA1 ILE 278 HG23 -0.13 -0.00 -0.08 -0.04 0.93 0.67 1i2dA1 ILE 278 HD13 -0.36 -0.04 -0.13 -0.04 0.88 0.31 1i2dA1 ILE 279 H -0.23 0.50 -0.05 -0.55 8.25 7.93 1i2dA1 ILE 279 HA 0.06 0.26 0.46 -0.75 4.18 4.21 1i2dA1 ILE 279 HB -0.26 0.04 0.13 -0.04 1.89 1.76 1i2dA1 ILE 279 HG12 0.10 0.07 -0.03 -0.04 1.49 1.59 1i2dA1 ILE 279 HG13 -0.36 0.25 0.10 -0.04 1.21 1.16 1i2dA1 ILE 279 HG23 -0.02 -0.03 -0.11 -0.04 0.93 0.73 1i2dA1 ILE 279 HD13 -1.09 -0.08 -0.16 -0.04 0.88 -0.49 1i2dA1 ARG 280 H -0.28 0.68 -0.17 -0.55 8.46 8.14 1i2dA1 ARG 280 HA -0.04 -0.02 0.31 -0.75 4.34 3.84 1i2dA1 ARG 280 HB2 -0.51 0.12 0.04 -0.04 1.90 1.51 1i2dA1 ARG 280 HB3 -0.11 0.02 -0.12 -0.04 1.80 1.55 1i2dA1 ARG 280 HG2 -0.06 -0.06 -0.11 -0.04 1.67 1.40 1i2dA1 ARG 280 HG3 -0.07 -0.01 -0.06 -0.04 1.67 1.48 1i2dA1 ARG 280 HD2 -0.17 -0.09 -0.15 -0.04 3.22 2.77 1i2dA1 ARG 280 HD3 -0.51 0.08 -0.05 -0.04 3.22 2.71 1i2dA1 LYS 281 H -0.10 0.46 -0.40 -0.55 8.42 7.83 1i2dA1 LYS 281 HA 0.02 0.23 0.38 -0.75 4.32 4.19 1i2dA1 LYS 281 HB2 -0.04 0.04 -0.00 -0.04 1.87 1.82 1i2dA1 LYS 281 HB3 -0.03 0.05 0.16 -0.04 1.79 1.93 1i2dA1 LYS 281 HG2 0.05 0.04 -0.23 -0.04 1.46 1.28 1i2dA1 LYS 281 HG3 0.03 0.15 -0.09 -0.04 1.46 1.51 1i2dA1 LYS 281 HD2 0.04 -0.14 -0.28 -0.04 1.69 1.27 1i2dA1 LYS 281 HD3 0.05 -0.09 -0.05 -0.04 1.68 1.55 1i2dA1 LYS 281 HE2 0.16 -0.24 0.04 -0.04 2.99 2.91 1i2dA1 LYS 281 HE3 0.15 -0.08 -0.37 -0.04 2.99 2.66 1i2dA1 ASN 282 H 0.03 0.62 -0.03 -0.55 8.53 8.60 1i2dA1 ASN 282 HA 0.03 -0.07 0.39 -0.75 4.76 4.35 1i2dA1 ASN 282 HB2 0.05 0.17 0.24 -0.04 2.88 3.30 1i2dA1 ASN 282 HB3 -0.04 -0.08 0.04 -0.04 2.79 2.66 1i2dA1 ASN 282 HD21 0.22 0.26 -0.09 -0.04 7.03 7.38 1i2dA1 ASN 282 HD22 0.17 0.52 -0.02 -0.04 7.74 8.37 1i2dA1 HIS 283 H 0.16 0.39 -0.42 -0.55 8.41 8.01 1i2dA1 HIS 283 HA -0.03 -0.06 0.60 -0.75 4.63 4.39 1i2dA1 HIS 283 HB2 -0.06 0.06 0.05 -0.04 3.26 3.27 1i2dA1 HIS 283 HB3 -0.11 -0.05 0.03 -0.04 3.20 3.02 1i2dA1 HIS 283 HD2 0.01 -0.01 -0.29 -0.04 6.97 6.63 1i2dA1 HIS 283 HE1 -0.06 -0.12 -0.03 -0.04 7.75 7.50 1i2dA1 GLY 284 H 0.08 0.57 -0.59 -0.55 8.43 7.94 1i2dA1 GLY 284 HA2 0.11 0.07 0.27 -0.51 4.01 3.95 1i2dA1 GLY 284 HA3 0.21 0.05 0.59 -0.51 4.01 4.34 1i2dA1 ALA 285 H 0.12 0.52 -0.04 -0.55 8.40 8.46 1i2dA1 ALA 285 HA 0.05 0.04 0.51 -0.75 4.34 4.19 1i2dA1 ALA 285 HB3 0.07 -0.01 -0.06 -0.04 1.41 1.37 1i2dA1 THR 286 H 0.05 0.15 0.30 -0.55 8.28 8.23 1i2dA1 THR 286 HA -0.01 0.19 0.69 -0.75 4.39 4.51 1i2dA1 THR 286 HB -0.06 -0.03 0.14 -0.04 4.32 4.34 1i2dA1 THR 286 HG23 0.02 0.09 0.05 -0.04 1.22 1.34 1i2dA1 HIS 287 H 0.20 0.56 0.21 -0.55 8.41 8.83 1i2dA1 HIS 287 HA 0.07 0.25 0.83 -0.75 4.63 5.02 1i2dA1 HIS 287 HB2 0.03 -0.13 -0.11 -0.04 3.26 3.01 1i2dA1 HIS 287 HB3 0.05 -0.00 -0.01 -0.04 3.20 3.19 1i2dA1 HIS 287 HD2 0.00 -0.03 -0.10 -0.04 6.97 6.79 1i2dA1 HIS 287 HE1 -0.03 0.06 -0.07 -0.04 7.75 7.66 1i2dA1 PHE 288 H 0.27 0.60 0.20 -0.55 8.34 8.85 1i2dA1 PHE 288 HA 0.10 0.16 1.03 -0.75 4.62 5.16 1i2dA1 PHE 288 HB2 0.05 0.07 -0.30 -0.04 3.15 2.92 1i2dA1 PHE 288 HB3 0.04 -0.01 -0.09 -0.04 3.06 2.96 1i2dA1 PHE 288 HD2 0.03 0.03 -0.13 -0.04 7.28 7.18 1i2dA1 PHE 288 HE2 -0.03 -0.06 -0.13 -0.04 7.38 7.11 1i2dA1 PHE 288 HZ 0.34 -0.15 -0.08 -0.04 7.32 7.39 1i2dA1 ILE 289 H -0.12 0.50 0.27 -0.55 8.25 8.35 1i2dA1 ILE 289 HA 0.00 0.26 0.60 -0.75 4.18 4.28 1i2dA1 ILE 289 HB 0.13 -0.03 0.20 -0.04 1.89 2.15 1i2dA1 ILE 289 HG12 0.37 0.05 -0.09 -0.04 1.49 1.79 1i2dA1 ILE 289 HG13 0.16 -0.02 -0.09 -0.04 1.21 1.22 1i2dA1 ILE 289 HG23 0.30 -0.03 -0.25 -0.04 0.93 0.91 1i2dA1 ILE 289 HD13 0.17 -0.01 -0.18 -0.04 0.88 0.82 1i2dA1 VAL 290 H 0.01 0.68 0.30 -0.55 8.24 8.68 1i2dA1 VAL 290 HA 0.02 0.07 0.76 -0.75 4.13 4.24 1i2dA1 VAL 290 HB -0.04 -0.01 0.07 -0.04 2.12 2.10 1i2dA1 VAL 290 HG13 -0.18 -0.00 -0.13 -0.04 0.97 0.61 1i2dA1 VAL 290 HG23 -0.22 0.05 -0.20 -0.04 0.95 0.54 1i2dA1 GLY 291 H 0.20 0.08 -0.02 -0.55 8.43 8.15 1i2dA1 GLY 291 HA2 0.22 0.29 0.95 -0.51 4.01 4.95 1i2dA1 GLY 291 HA3 0.18 0.01 0.30 -0.51 4.01 3.99 1i2dA1 ARG 292 H 0.06 0.16 0.06 -0.55 8.46 8.18 1i2dA1 ARG 292 HA -0.50 -0.07 0.59 -0.75 4.34 3.60 1i2dA1 ARG 292 HB2 -0.21 -0.05 0.16 -0.04 1.90 1.77 1i2dA1 ARG 292 HB3 -0.02 0.04 0.15 -0.04 1.80 1.93 1i2dA1 ARG 292 HG2 -0.10 0.07 -0.40 -0.04 1.67 1.20 1i2dA1 ARG 292 HG3 -0.36 -0.09 0.10 -0.04 1.67 1.28 1i2dA1 ARG 292 HD2 0.04 -0.01 0.04 -0.04 3.22 3.24 1i2dA1 ARG 292 HD3 0.02 0.05 -0.02 -0.04 3.22 3.23 1i2dA1 ASP 293 H -0.23 -0.13 0.33 -0.55 8.40 7.82 1i2dA1 ASP 293 HA -0.00 0.05 0.35 -0.75 4.63 4.28 1i2dA1 ASP 293 HB2 -0.01 0.04 -0.53 -0.04 2.71 2.17 1i2dA1 ASP 293 HB3 0.03 0.02 0.22 -0.04 2.70 2.93 1i2dA1 HIS 294 H 0.09 0.14 -0.34 -0.55 8.41 7.75 1i2dA1 HIS 294 HA -0.00 0.05 0.28 -0.75 4.63 4.21 1i2dA1 HIS 294 HB2 -0.02 0.01 0.01 -0.04 3.26 3.22 1i2dA1 HIS 294 HB3 -0.02 -0.06 -0.03 -0.04 3.20 3.05 1i2dA1 HIS 294 HD2 0.01 -0.05 -0.45 -0.04 6.97 6.43 1i2dA1 HIS 294 HE1 -0.14 0.16 0.04 -0.04 7.75 7.78 1i2dA1 ALA 295 H -0.21 0.15 0.13 -0.55 8.40 7.92 1i2dA1 ALA 295 HA 0.01 0.03 0.30 -0.75 4.34 3.93 1i2dA1 ALA 295 HB3 0.12 0.01 -0.14 -0.04 1.41 1.35 1i2dA1 GLY 296 H 0.05 0.53 -0.42 -0.55 8.43 8.05 1i2dA1 GLY 296 HA2 0.24 0.12 0.59 -0.51 4.01 4.45 1i2dA1 GLY 296 HA3 0.17 -0.00 0.24 -0.51 4.01 3.91 1i2dA1 PRO 297 HA -0.04 0.18 0.81 -0.51 4.44 4.89 1i2dA1 PRO 297 HB2 -0.33 0.03 0.25 -0.04 2.28 2.18 1i2dA1 PRO 297 HB3 -0.25 0.01 0.11 -0.04 2.02 1.85 1i2dA1 PRO 297 HG2 -1.22 -0.01 -0.06 -0.04 2.03 0.69 1i2dA1 PRO 297 HG3 -1.14 0.08 0.15 -0.04 2.03 1.08 1i2dA1 PRO 297 HD2 0.05 0.02 0.15 -0.04 3.68 3.86 1i2dA1 PRO 297 HD3 0.09 0.33 0.27 -0.04 3.65 4.30 1i2dA1 GLY 298 H 0.12 0.07 -0.49 -0.55 8.43 7.58 1i2dA1 GLY 298 HA2 0.12 -0.01 0.27 -0.51 4.01 3.89 1i2dA1 GLY 298 HA3 0.13 0.09 0.49 -0.51 4.01 4.21 1i2dA1 SER 299 H 0.13 0.26 0.24 -0.55 8.46 8.54 1i2dA1 SER 299 HA -0.27 -0.02 1.04 -0.75 4.49 4.49 1i2dA1 SER 299 HB2 -0.12 0.03 -0.66 -0.04 3.95 3.15 1i2dA1 SER 299 HB3 -0.03 -0.06 -0.27 -0.04 3.93 3.53 1i2dA1 ASN 300 H -0.59 0.84 0.21 -0.55 8.53 8.44 1i2dA1 ASN 300 HA -0.11 0.21 0.62 -0.75 4.76 4.73 1i2dA1 ASN 300 HB2 -0.14 -0.12 0.20 -0.04 2.88 2.78 1i2dA1 ASN 300 HB3 -0.69 0.03 0.10 -0.04 2.79 2.20 1i2dA1 ASN 300 HD21 -0.18 -0.02 -0.02 -0.04 7.03 6.77 1i2dA1 ASN 300 HD22 -0.37 0.03 -0.00 -0.04 7.74 7.36 1i2dA1 SER 301 H -0.04 0.12 0.16 -0.55 8.46 8.16 1i2dA1 SER 301 HA -0.02 0.19 0.46 -0.75 4.49 4.37 1i2dA1 SER 301 HB2 0.00 0.06 0.14 -0.04 3.95 4.11 1i2dA1 SER 301 HB3 -0.01 -0.06 0.14 -0.04 3.93 3.96 1i2dA1 LYS 302 H -0.06 0.05 -0.04 -0.55 8.42 7.82 1i2dA1 LYS 302 HA -0.03 0.16 0.46 -0.75 4.32 4.16 1i2dA1 GLY 303 H -0.06 0.25 -1.36 -0.55 8.43 6.71 1i2dA1 GLY 303 HA2 -0.05 0.11 0.19 -0.51 4.01 3.74 1i2dA1 GLY 303 HA3 -0.04 0.05 0.28 -0.51 4.01 3.79 1i2dA1 GLU 304 H -0.12 -0.06 -0.64 -0.55 8.60 7.22 1i2dA1 GLU 304 HA -0.08 0.14 0.61 -0.75 4.29 4.21 1i2dA1 ASP 305 H -0.07 0.17 0.15 -0.55 8.40 8.10 1i2dA1 ASP 305 HA -0.27 0.02 1.25 -0.75 4.63 4.88 1i2dA1 ASP 305 HB2 0.06 0.16 0.07 -0.04 2.71 2.95 1i2dA1 ASP 305 HB3 -0.01 -0.07 -0.14 -0.04 2.70 2.44 1i2dA1 PHE 306 H -0.29 0.22 0.19 -0.55 8.34 7.91 1i2dA1 PHE 306 HA -0.19 -0.03 0.32 -0.75 4.62 3.97 1i2dA1 PHE 306 HB2 -0.44 -0.02 0.04 -0.04 3.15 2.70 1i2dA1 PHE 306 HB3 -0.57 0.01 0.04 -0.04 3.06 2.50 1i2dA1 PHE 306 HD2 -0.07 0.12 -0.19 -0.04 7.28 7.10 1i2dA1 PHE 306 HE2 -0.03 0.04 -0.30 -0.04 7.38 7.05 1i2dA1 PHE 306 HZ -0.06 0.06 -0.27 -0.04 7.32 7.01 1i2dA1 TYR 307 H 0.12 0.20 -0.08 -0.55 8.29 7.98 1i2dA1 TYR 307 HA 0.12 0.20 0.86 -0.75 4.56 4.99 1i2dA1 TYR 307 HB2 0.10 -0.05 -0.00 -0.04 3.06 3.06 1i2dA1 TYR 307 HB3 0.10 -0.06 0.16 -0.04 2.98 3.14 1i2dA1 TYR 307 HD2 0.12 -0.03 0.00 -0.04 7.15 7.20 1i2dA1 TYR 307 HE2 0.12 0.11 -0.06 -0.04 6.85 6.98 1i2dA1 GLY 308 H 0.20 0.09 0.19 -0.55 8.43 8.36 1i2dA1 GLY 308 HA2 0.10 0.19 0.76 -0.51 4.01 4.56 1i2dA1 GLY 308 HA3 0.13 0.07 0.41 -0.51 4.01 4.11 1i2dA1 PRO 309 HA -0.14 -0.07 0.60 -0.51 4.44 4.32 1i2dA1 PRO 309 HB2 0.08 0.07 0.04 -0.04 2.28 2.43 1i2dA1 PRO 309 HB3 -0.31 -0.04 0.19 -0.04 2.02 1.81 1i2dA1 PRO 309 HG2 0.11 0.09 0.11 -0.04 2.03 2.30 1i2dA1 PRO 309 HG3 0.03 0.07 0.12 -0.04 2.03 2.21 1i2dA1 PRO 309 HD2 0.14 0.13 0.23 -0.04 3.68 4.14 1i2dA1 PRO 309 HD3 0.09 0.19 0.28 -0.04 3.65 4.17 1i2dA1 TYR 310 H -0.63 -0.08 0.28 -0.55 8.29 7.31 1i2dA1 TYR 310 HA -0.08 0.02 0.40 -0.75 4.56 4.14 1i2dA1 TYR 310 HB2 -0.07 0.20 -0.10 -0.04 3.06 3.06 1i2dA1 TYR 310 HB3 -0.15 0.04 0.13 -0.04 2.98 2.95 1i2dA1 TYR 310 HD2 0.03 0.13 -0.15 -0.04 7.15 7.12 1i2dA1 TYR 310 HE2 0.06 0.07 0.14 -0.04 6.85 7.09 1i2dA1 ASP 311 H 0.01 0.42 -0.64 -0.55 8.40 7.65 1i2dA1 ASP 311 HA 0.02 0.13 0.51 -0.75 4.63 4.54 1i2dA1 ASP 311 HB2 0.09 0.01 0.16 -0.04 2.71 2.93 1i2dA1 ASP 311 HB3 0.11 0.03 0.04 -0.04 2.70 2.84 1i2dA1 ALA 312 H -0.03 0.11 -0.09 -0.55 8.40 7.85 1i2dA1 ALA 312 HA -0.04 0.06 0.46 -0.75 4.34 4.07 1i2dA1 ALA 312 HB3 -0.05 0.02 -0.06 -0.04 1.41 1.28 1i2dA1 GLN 313 H -0.09 0.06 -0.55 -0.55 8.47 7.35 1i2dA1 GLN 313 HA -0.01 0.09 0.39 -0.75 4.36 4.08 1i2dA1 GLN 313 HB2 -0.08 0.14 0.04 -0.04 2.15 2.21 1i2dA1 GLN 313 HB3 0.03 0.05 0.02 -0.04 2.02 2.08 1i2dA1 GLN 313 HG2 0.04 0.03 -0.10 -0.04 2.40 2.33 1i2dA1 GLN 313 HG3 0.05 -0.20 0.02 -0.04 2.39 2.21 1i2dA1 GLN 313 HE21 0.20 -0.01 0.07 -0.04 6.97 7.19 1i2dA1 GLN 313 HE22 0.13 0.30 0.02 -0.04 7.69 8.09 1i2dA1 HIS 314 H -0.18 0.29 -0.26 -0.55 8.41 7.72 1i2dA1 HIS 314 HA 0.04 0.07 0.47 -0.75 4.63 4.46 1i2dA1 HIS 314 HB2 0.06 0.10 0.26 -0.04 3.26 3.64 1i2dA1 HIS 314 HB3 0.04 -0.01 0.06 -0.04 3.20 3.24 1i2dA1 HIS 314 HD2 0.05 0.00 -0.06 -0.04 6.97 6.92 1i2dA1 HIS 314 HE1 0.10 -0.04 -0.07 -0.04 7.75 7.70 1i2dA1 ALA 315 H 0.10 0.54 0.08 -0.55 8.40 8.58 1i2dA1 ALA 315 HA 0.13 0.05 0.41 -0.75 4.34 4.18 1i2dA1 ALA 315 HB3 0.06 0.01 0.09 -0.04 1.41 1.53 1i2dA1 VAL 316 H 0.05 0.49 -0.18 -0.55 8.24 8.05 1i2dA1 VAL 316 HA 0.10 0.02 0.30 -0.75 4.13 3.79 1i2dA1 VAL 316 HB 0.01 -0.03 0.01 -0.04 2.12 2.07 1i2dA1 VAL 316 HG13 0.04 0.02 -0.11 -0.04 0.97 0.87 1i2dA1 VAL 316 HG23 0.06 0.00 -0.01 -0.04 0.95 0.96 1i2dA1 GLU 317 H 0.10 0.20 -0.80 -0.55 8.60 7.55 1i2dA1 GLU 317 HA 0.07 0.03 0.54 -0.75 4.29 4.17 1i2dA1 GLU 317 HB2 0.08 0.05 0.17 -0.04 2.09 2.35 1i2dA1 GLU 317 HB3 0.10 0.24 0.33 -0.04 1.99 2.62 1i2dA1 GLU 317 HG2 0.06 -0.07 0.02 -0.04 2.34 2.31 1i2dA1 GLU 317 HG3 0.03 -0.01 -0.19 -0.04 2.34 2.12 1i2dA1 LYS 318 H 0.07 0.49 0.09 -0.55 8.42 8.51 1i2dA1 LYS 318 HA -0.11 -0.03 0.38 -0.75 4.32 3.81 1i2dA1 LYS 318 HB2 -0.06 -0.06 0.14 -0.04 1.87 1.86 1i2dA1 LYS 318 HB3 -0.12 0.15 0.14 -0.04 1.79 1.92 1i2dA1 LYS 318 HG2 -0.35 -0.01 0.01 -0.04 1.46 1.07 1i2dA1 LYS 318 HG3 -0.77 0.01 -0.05 -0.04 1.46 0.61 1i2dA1 LYS 318 HD2 -0.18 -0.01 0.04 -0.04 1.69 1.50 1i2dA1 LYS 318 HD3 -0.16 -0.00 0.11 -0.04 1.68 1.58 1i2dA1 LYS 318 HE2 -0.06 -0.03 0.02 -0.04 2.99 2.88 1i2dA1 LYS 318 HE3 -0.05 0.01 0.03 -0.04 2.99 2.94 1i2dA1 TYR 319 H 0.25 0.29 -0.60 -0.55 8.29 7.68 1i2dA1 TYR 319 HA 0.02 0.21 1.08 -0.75 4.56 5.12 1i2dA1 TYR 319 HB2 0.02 0.07 0.06 -0.04 3.06 3.17 1i2dA1 TYR 319 HB3 0.03 -0.11 0.18 -0.04 2.98 3.03 1i2dA1 TYR 319 HD2 0.02 0.11 -0.00 -0.04 7.15 7.24 1i2dA1 TYR 319 HE2 0.01 0.01 -0.02 -0.04 6.85 6.81 1i2dA1 LYS 320 H 0.06 0.81 -0.11 -0.55 8.42 8.62 1i2dA1 LYS 320 HA 0.07 0.07 0.45 -0.75 4.32 4.16 1i2dA1 ASP 321 H 0.04 0.06 -0.35 -0.55 8.40 7.61 1i2dA1 ASP 321 HA 0.03 0.13 0.47 -0.75 4.63 4.51 1i2dA1 ASP 321 HB2 0.02 -0.01 0.04 -0.04 2.71 2.73 1i2dA1 ASP 321 HB3 0.03 -0.00 0.04 -0.04 2.70 2.72 1i2dA1 GLU 322 H 0.12 0.42 -0.10 -0.55 8.60 8.50 1i2dA1 GLU 322 HA 0.08 0.17 0.89 -0.75 4.29 4.68 1i2dA1 GLU 322 HB2 0.23 0.02 0.12 -0.04 2.09 2.42 1i2dA1 GLU 322 HB3 0.15 -0.08 0.09 -0.04 1.99 2.11 1i2dA1 GLU 322 HG2 0.08 0.02 -0.02 -0.04 2.34 2.38 1i2dA1 GLU 322 HG3 0.09 -0.08 -0.17 -0.04 2.34 2.15 1i2dA1 LEU 323 H 0.11 0.48 0.03 -0.55 8.37 8.44 1i2dA1 LEU 323 HA 0.08 0.01 0.62 -0.75 4.35 4.31 1i2dA1 LEU 323 HB2 0.05 0.10 0.16 -0.04 1.64 1.90 1i2dA1 LEU 323 HB3 -0.01 -0.02 -0.00 -0.04 1.64 1.57 1i2dA1 LEU 323 HG 0.11 0.06 0.02 -0.04 1.64 1.79 1i2dA1 LEU 323 HD13 0.01 0.00 0.01 -0.04 0.93 0.91 1i2dA1 LEU 323 HD23 -0.08 -0.01 -0.10 -0.04 0.89 0.66 1i2dA1 GLY 324 H 0.12 0.12 0.06 -0.55 8.43 8.18 1i2dA1 GLY 324 HA2 0.03 0.15 0.46 -0.51 4.01 4.15 1i2dA1 GLY 324 HA3 0.06 -0.01 0.35 -0.51 4.01 3.90 1i2dA1 ILE 325 H 0.01 0.54 -0.40 -0.55 8.25 7.86 1i2dA1 ILE 325 HA -0.04 0.20 0.59 -0.75 4.18 4.17 1i2dA1 ILE 325 HB -0.01 0.15 -0.25 -0.04 1.89 1.74 1i2dA1 ILE 325 HG12 0.08 -0.13 -0.54 -0.04 1.49 0.86 1i2dA1 ILE 325 HG13 0.01 0.14 -0.56 -0.04 1.21 0.75 1i2dA1 ILE 325 HG23 -0.02 -0.03 -0.25 -0.04 0.93 0.60 1i2dA1 ILE 325 HD13 0.01 0.05 -0.40 -0.04 0.88 0.50 1i2dA1 GLU 326 H -0.17 0.54 0.21 -0.55 8.60 8.64 1i2dA1 GLU 326 HA -0.01 0.07 0.61 -0.75 4.29 4.20 1i2dA1 GLU 326 HB2 -0.27 0.06 0.16 -0.04 2.09 2.00 1i2dA1 GLU 326 HB3 -0.36 -0.03 0.18 -0.04 1.99 1.74 1i2dA1 GLU 326 HG2 0.05 0.06 -0.09 -0.04 2.34 2.32 1i2dA1 GLU 326 HG3 -0.02 -0.02 0.04 -0.04 2.34 2.31 1i2dA1 VAL 327 H 0.05 0.17 0.24 -0.55 8.24 8.15 1i2dA1 VAL 327 HA 0.14 0.22 0.69 -0.75 4.13 4.42 1i2dA1 VAL 327 HB 0.05 -0.03 0.11 -0.04 2.12 2.22 1i2dA1 VAL 327 HG13 0.03 -0.03 -0.23 -0.04 0.97 0.70 1i2dA1 VAL 327 HG23 0.12 0.03 -0.02 -0.04 0.95 1.04 1i2dA1 VAL 328 H 0.06 0.49 0.11 -0.55 8.24 8.35 1i2dA1 VAL 328 HA -0.04 0.17 0.84 -0.75 4.13 4.34 1i2dA1 VAL 328 HB 0.07 -0.11 -0.01 -0.04 2.12 2.04 1i2dA1 VAL 328 HG13 -0.19 0.00 -0.13 -0.04 0.97 0.62 1i2dA1 VAL 328 HG23 0.08 0.04 -0.18 -0.04 0.95 0.85 1i2dA1 GLU 329 H -0.13 0.18 0.09 -0.55 8.60 8.20 1i2dA1 GLU 329 HA 0.01 0.33 0.84 -0.75 4.29 4.71 1i2dA1 GLU 329 HB2 -0.07 -0.01 0.04 -0.04 2.09 2.02 1i2dA1 GLU 329 HB3 0.03 -0.05 0.04 -0.04 1.99 1.96 1i2dA1 GLU 329 HG2 0.02 -0.01 -0.05 -0.04 2.34 2.26 1i2dA1 GLU 329 HG3 -0.01 0.06 -0.08 -0.04 2.34 2.27 1i2dA1 PHE 330 H 0.19 0.39 0.38 -0.55 8.34 8.75 1i2dA1 PHE 330 HA 0.07 0.20 0.70 -0.75 4.62 4.84 1i2dA1 PHE 330 HB2 0.08 -0.10 -0.00 -0.04 3.15 3.09 1i2dA1 PHE 330 HB3 0.08 0.08 -0.02 -0.04 3.06 3.16 1i2dA1 PHE 330 HD2 0.05 -0.04 -0.12 -0.04 7.28 7.12 1i2dA1 PHE 330 HE2 0.01 0.00 -0.09 -0.04 7.38 7.27 1i2dA1 PHE 330 HZ -0.01 0.02 -0.05 -0.04 7.32 7.23 1i2dA1 GLN 331 H 0.26 0.22 0.14 -0.55 8.47 8.55 1i2dA1 GLN 331 HA 0.63 0.09 0.79 -0.75 4.36 5.11 1i2dA1 GLN 331 HB2 0.12 -0.04 0.05 -0.04 2.15 2.25 1i2dA1 GLN 331 HB3 0.10 -0.04 0.14 -0.04 2.02 2.18 1i2dA1 GLN 331 HG2 0.04 0.04 -0.06 -0.04 2.40 2.38 1i2dA1 GLN 331 HG3 -0.04 0.02 0.01 -0.04 2.39 2.34 1i2dA1 GLN 331 HE21 -0.19 0.01 -0.08 -0.04 6.97 6.67 1i2dA1 GLN 331 HE22 0.02 0.01 -0.27 -0.04 7.69 7.40 1i2dA1 MET 332 H 0.42 0.08 0.15 -0.55 8.47 8.58 1i2dA1 MET 332 HA 0.14 -0.01 0.38 -0.75 4.52 4.27 1i2dA1 MET 332 HB2 0.17 -0.01 0.15 -0.04 2.15 2.42 1i2dA1 MET 332 HB3 0.18 -0.07 0.14 -0.04 2.03 2.24 1i2dA1 MET 332 HG2 0.11 -0.01 -0.15 -0.04 2.63 2.54 1i2dA1 MET 332 HG3 0.11 0.20 -0.53 -0.04 2.56 2.30 1i2dA1 MET 332 HE3 0.09 -0.02 0.07 -0.04 2.10 2.19 1i2dA1 VAL 333 H 0.06 0.06 0.19 -0.55 8.24 8.01 1i2dA1 VAL 333 HA 0.10 0.21 0.82 -0.75 4.13 4.51 1i2dA1 VAL 333 HB -0.05 -0.10 0.09 -0.04 2.12 2.02 1i2dA1 VAL 333 HG13 0.07 0.01 -0.19 -0.04 0.97 0.82 1i2dA1 VAL 333 HG23 -0.00 0.04 -0.14 -0.04 0.95 0.80 1i2dA1 THR 334 H 0.10 0.67 0.25 -0.55 8.28 8.76 1i2dA1 THR 334 HA 0.18 0.20 0.97 -0.75 4.39 4.99 1i2dA1 THR 334 HB 0.02 0.06 -0.11 -0.04 4.32 4.25 1i2dA1 THR 334 HG23 0.10 0.06 0.01 -0.04 1.22 1.35 1i2dA1 TYR 335 H 0.12 0.36 0.27 -0.55 8.29 8.49 1i2dA1 TYR 335 HA -0.51 0.30 0.90 -0.75 4.56 4.50 1i2dA1 TYR 335 HB2 0.03 0.02 0.00 -0.04 3.06 3.07 1i2dA1 TYR 335 HB3 -0.45 -0.01 0.17 -0.04 2.98 2.65 1i2dA1 TYR 335 HD2 -1.58 -0.01 -0.13 -0.04 7.15 5.39 1i2dA1 TYR 335 HE2 -0.56 0.01 -0.13 -0.04 6.85 6.14 1i2dA1 LEU 336 H -0.70 0.91 0.37 -0.55 8.37 8.41 1i2dA1 LEU 336 HA -0.43 0.36 0.93 -0.75 4.35 4.46 1i2dA1 LEU 336 HB2 -0.33 -0.08 0.17 -0.04 1.64 1.36 1i2dA1 LEU 336 HB3 -0.25 -0.04 0.07 -0.04 1.64 1.38 1i2dA1 LEU 336 HG -0.18 0.09 -0.15 -0.04 1.64 1.35 1i2dA1 LEU 336 HD13 -0.10 0.01 -0.11 -0.04 0.93 0.69 1i2dA1 LEU 336 HD23 -0.14 -0.01 -0.36 -0.04 0.89 0.33 1i2dA1 PRO 337 HA -0.68 0.07 0.38 -0.51 4.44 3.70 1i2dA1 PRO 337 HB2 -0.24 0.02 0.03 -0.04 2.28 2.04 1i2dA1 PRO 337 HB3 -0.26 0.04 0.02 -0.04 2.02 1.78 1i2dA1 PRO 337 HG2 -0.29 0.04 -0.11 -0.04 2.03 1.63 1i2dA1 PRO 337 HG3 -0.52 -0.00 -0.04 -0.04 2.03 1.42 1i2dA1 PRO 337 HD2 -0.33 0.19 0.15 -0.04 3.68 3.65 1i2dA1 PRO 337 HD3 -0.49 0.35 0.33 -0.04 3.65 3.81 1i2dA1 ASP 338 H -0.24 0.14 -0.05 -0.55 8.40 7.70 1i2dA1 ASP 338 HA -0.11 0.09 0.35 -0.75 4.63 4.21 1i2dA1 ASP 338 HB2 -0.13 -0.03 0.05 -0.04 2.71 2.56 1i2dA1 ASP 338 HB3 -0.09 0.06 0.03 -0.04 2.70 2.65 1i2dA1 THR 339 H -0.22 0.02 -0.34 -0.55 8.28 7.19 1i2dA1 THR 339 HA -0.08 0.19 0.78 -0.75 4.39 4.52 1i2dA1 THR 339 HB -0.13 0.02 -0.22 -0.04 4.32 3.95 1i2dA1 THR 339 HG23 -0.05 0.01 0.00 -0.04 1.22 1.14 1i2dA1 ASP 340 H -0.31 0.25 -0.10 -0.55 8.40 7.70 1i2dA1 ASP 340 HA -0.18 -0.07 0.35 -0.75 4.63 3.98 1i2dA1 ASP 340 HB2 0.04 0.02 -0.05 -0.04 2.71 2.68 1i2dA1 ASP 340 HB3 0.03 0.20 0.17 -0.04 2.70 3.06 1i2dA1 GLU 341 H -0.44 0.26 0.20 -0.55 8.60 8.07 1i2dA1 GLU 341 HA 0.14 0.12 0.45 -0.75 4.29 4.24 1i2dA1 GLU 341 HB2 0.05 0.02 0.09 -0.04 2.09 2.21 1i2dA1 GLU 341 HB3 0.01 0.24 -0.12 -0.04 1.99 2.08 1i2dA1 GLU 341 HG2 -0.13 -0.13 -0.36 -0.04 2.34 1.69 1i2dA1 GLU 341 HG3 -0.11 -0.06 -0.26 -0.04 2.34 1.86 1i2dA1 TYR 342 H 0.31 0.29 0.20 -0.55 8.29 8.53 1i2dA1 TYR 342 HA 0.06 0.40 1.18 -0.75 4.56 5.45 1i2dA1 TYR 342 HB2 0.02 -0.01 -0.00 -0.04 3.06 3.03 1i2dA1 TYR 342 HB3 0.04 -0.02 -0.02 -0.04 2.98 2.94 1i2dA1 TYR 342 HD2 0.11 -0.04 -0.18 -0.04 7.15 6.99 1i2dA1 TYR 342 HE2 0.11 0.06 -0.11 -0.04 6.85 6.87 1i2dA1 ARG 343 H 0.10 0.47 0.30 -0.55 8.46 8.77 1i2dA1 ARG 343 HA 0.10 0.12 0.43 -0.75 4.34 4.23 1i2dA1 ARG 343 HB2 0.05 0.07 0.06 -0.04 1.90 2.04 1i2dA1 ARG 343 HB3 0.05 0.12 -0.04 -0.04 1.80 1.89 1i2dA1 ARG 343 HG2 -0.01 -0.12 -0.34 -0.04 1.67 1.16 1i2dA1 ARG 343 HG3 0.01 0.02 -0.32 -0.04 1.67 1.34 1i2dA1 ARG 343 HD2 -0.02 -0.03 -0.18 -0.04 3.22 2.94 1i2dA1 ARG 343 HD3 0.01 0.07 -0.13 -0.04 3.22 3.13 1i2dA1 PRO 344 HA 0.12 0.35 0.48 -0.51 4.44 4.88 1i2dA1 PRO 344 HB2 0.09 -0.01 -0.10 -0.04 2.28 2.22 1i2dA1 PRO 344 HB3 0.17 -0.10 0.08 -0.04 2.02 2.12 1i2dA1 PRO 344 HG2 0.15 0.10 0.05 -0.04 2.03 2.29 1i2dA1 PRO 344 HG3 0.28 0.05 0.06 -0.04 2.03 2.37 1i2dA1 PRO 344 HD2 0.08 0.15 0.10 -0.04 3.68 3.97 1i2dA1 PRO 344 HD3 0.12 0.16 0.18 -0.04 3.65 4.08 1i2dA1 VAL 345 H 0.09 0.42 0.14 -0.55 8.24 8.34 1i2dA1 VAL 345 HA 0.03 0.09 0.36 -0.75 4.13 3.86 1i2dA1 VAL 345 HB 0.04 0.02 0.02 -0.04 2.12 2.15 1i2dA1 VAL 345 HG13 0.07 0.05 -0.00 -0.04 0.97 1.04 1i2dA1 VAL 345 HG23 0.07 0.00 0.06 -0.04 0.95 1.04 1i2dA1 ASP 346 H 0.03 0.03 -0.28 -0.55 8.40 7.63 1i2dA1 ASP 346 HA -0.00 0.07 0.35 -0.75 4.63 4.30 1i2dA1 ASP 346 HB2 -0.01 0.06 0.14 -0.04 2.71 2.86 1i2dA1 ASP 346 HB3 -0.02 -0.06 0.08 -0.04 2.70 2.66 1i2dA1 GLN 347 H 0.01 0.72 -0.27 -0.55 8.47 8.39 1i2dA1 GLN 347 HA -0.00 0.03 0.35 -0.75 4.36 3.99 1i2dA1 GLN 347 HB2 0.02 0.19 -0.25 -0.04 2.15 2.08 1i2dA1 GLN 347 HB3 0.01 -0.06 0.11 -0.04 2.02 2.04 1i2dA1 GLN 347 HG2 0.01 -0.06 0.12 -0.04 2.40 2.43 1i2dA1 GLN 347 HG3 0.01 0.51 -0.15 -0.04 2.39 2.73 1i2dA1 GLN 347 HE21 0.05 -0.02 -0.01 -0.04 6.97 6.95 1i2dA1 GLN 347 HE22 0.03 0.01 -0.08 -0.04 7.69 7.60 1i2dA1 VAL 348 H -0.00 0.37 0.24 -0.55 8.24 8.30 1i2dA1 VAL 348 HA -0.03 0.21 0.86 -0.75 4.13 4.42 1i2dA1 VAL 348 HB -0.04 -0.02 -0.04 -0.04 2.12 1.97 1i2dA1 VAL 348 HG13 -0.03 0.03 -0.26 -0.04 0.97 0.67 1i2dA1 VAL 348 HG23 -0.01 0.06 0.19 -0.04 0.95 1.15 1i2dA1 PRO 349 HA -0.02 0.13 0.28 -0.51 4.44 4.32 1i2dA1 PRO 349 HB2 -0.03 -0.10 0.14 -0.04 2.28 2.25 1i2dA1 PRO 349 HB3 -0.02 0.08 0.17 -0.04 2.02 2.21 1i2dA1 PRO 349 HG2 -0.03 0.07 0.06 -0.04 2.03 2.09 1i2dA1 PRO 349 HG3 -0.02 0.09 0.01 -0.04 2.03 2.07 1i2dA1 PRO 349 HD2 -0.04 0.06 0.17 -0.04 3.68 3.83 1i2dA1 PRO 349 HD3 -0.02 0.47 0.06 -0.04 3.65 4.12 1i2dA1 ALA 350 H -0.02 0.84 0.40 -0.55 8.40 9.07 1i2dA1 ALA 350 HA -0.01 0.05 0.35 -0.75 4.34 3.97 1i2dA1 ALA 350 HB3 -0.01 0.02 0.01 -0.04 1.41 1.39 1i2dA1 GLY 351 H -0.02 0.21 -0.98 -0.55 8.43 7.09 1i2dA1 GLY 351 HA2 -0.02 0.18 0.87 -0.51 4.01 4.52 1i2dA1 GLY 351 HA3 -0.02 0.00 0.28 -0.51 4.01 3.76 1i2dA1 VAL 352 H -0.04 -0.11 -0.25 -0.55 8.24 7.29 1i2dA1 VAL 352 HA -0.06 0.10 0.44 -0.75 4.13 3.86 1i2dA1 VAL 352 HB -0.07 -0.00 -0.13 -0.04 2.12 1.88 1i2dA1 VAL 352 HG13 -0.10 0.04 0.03 -0.04 0.97 0.90 1i2dA1 VAL 352 HG23 -0.05 -0.01 -0.00 -0.04 0.95 0.85 1i2dA1 LYS 353 H -0.10 0.07 0.15 -0.55 8.42 7.99 1i2dA1 LYS 353 HA -0.08 0.14 0.59 -0.75 4.32 4.22 1i2dA1 LYS 353 HB2 -0.15 -0.12 0.12 -0.04 1.87 1.68 1i2dA1 LYS 353 HB3 -0.10 0.05 0.06 -0.04 1.79 1.76 1i2dA1 LYS 353 HG2 -0.08 -0.06 0.15 -0.04 1.46 1.42 1i2dA1 LYS 353 HG3 -0.08 -0.00 0.06 -0.04 1.46 1.39 1i2dA1 LYS 353 HD2 -0.06 -0.00 0.00 -0.04 1.69 1.59 1i2dA1 LYS 353 HD3 -0.06 0.09 -0.11 -0.04 1.68 1.56 1i2dA1 LYS 353 HE2 -0.04 0.02 0.00 -0.04 2.99 2.93 1i2dA1 LYS 353 HE3 -0.05 0.06 0.03 -0.04 2.99 2.99 1i2dA1 THR 354 H -0.09 0.25 0.22 -0.55 8.28 8.10 1i2dA1 THR 354 HA -0.21 0.36 1.14 -0.75 4.39 4.92 1i2dA1 THR 354 HB -0.05 -0.01 -0.06 -0.04 4.32 4.15 1i2dA1 THR 354 HG23 -0.08 0.01 -0.29 -0.04 1.22 0.81 1i2dA1 LEU 355 H -0.23 0.67 0.36 -0.55 8.37 8.63 1i2dA1 LEU 355 HA -0.08 0.16 0.92 -0.75 4.35 4.59 1i2dA1 LEU 355 HB2 -0.74 0.01 0.06 -0.04 1.64 0.93 1i2dA1 LEU 355 HB3 -0.71 -0.02 -0.05 -0.04 1.64 0.81 1i2dA1 LEU 355 HG -0.31 -0.03 -0.21 -0.04 1.64 1.05 1i2dA1 LEU 355 HD13 -0.49 -0.00 -0.06 -0.04 0.93 0.34 1i2dA1 LEU 355 HD23 -0.07 0.04 -0.00 -0.04 0.89 0.81 1i2dA1 ASN 356 H 0.15 0.27 0.16 -0.55 8.53 8.57 1i2dA1 ASN 356 HA 0.46 0.09 0.66 -0.75 4.76 5.21 1i2dA1 ASN 356 HB2 0.16 0.11 -0.13 -0.04 2.88 2.99 1i2dA1 ASN 356 HB3 0.11 -0.00 -0.09 -0.04 2.79 2.77 1i2dA1 ASN 356 HD21 0.09 -0.06 -0.25 -0.04 7.03 6.77 1i2dA1 ASN 356 HD22 0.08 0.01 -0.14 -0.04 7.74 7.65 1i2dA1 ILE 357 H 0.22 0.21 0.11 -0.55 8.25 8.24 1i2dA1 ILE 357 HA -0.07 0.15 0.94 -0.75 4.18 4.45 1i2dA1 ILE 357 HB -1.43 -0.01 0.14 -0.04 1.89 0.55 1i2dA1 ILE 357 HG12 -0.19 0.06 -0.04 -0.04 1.49 1.28 1i2dA1 ILE 357 HG13 -0.16 -0.11 -0.17 -0.04 1.21 0.73 1i2dA1 ILE 357 HG23 -0.54 0.04 -0.14 -0.04 0.93 0.25 1i2dA1 ILE 357 HD13 -0.89 0.02 -0.03 -0.04 0.88 -0.06 1i2dA1 SER 358 H -0.03 0.14 0.11 -0.55 8.46 8.14 1i2dA1 SER 358 HA 0.06 0.17 0.52 -0.75 4.49 4.48 1i2dA1 SER 358 HB2 0.03 -0.06 0.16 -0.04 3.95 4.04 1i2dA1 SER 358 HB3 0.03 0.13 0.11 -0.04 3.93 4.16 1i2dA1 GLY 359 H 0.05 0.17 0.17 -0.55 8.43 8.28 1i2dA1 GLY 359 HA2 0.06 0.15 0.36 -0.51 4.01 4.06 1i2dA1 GLY 359 HA3 0.05 0.10 0.35 -0.51 4.01 4.00 1i2dA1 THR 360 H 0.01 0.05 -0.09 -0.55 8.28 7.71 1i2dA1 THR 360 HA -0.00 0.16 0.39 -0.75 4.39 4.19 1i2dA1 THR 360 HB 0.00 -0.09 0.07 -0.04 4.32 4.26 1i2dA1 THR 360 HG23 -0.01 0.03 -0.22 -0.04 1.22 0.99 1i2dA1 GLU 361 H -0.03 -0.01 -0.26 -0.55 8.60 7.76 1i2dA1 GLU 361 HA -0.05 0.12 0.46 -0.75 4.29 4.07 1i2dA1 GLU 361 HB2 -0.04 -0.05 0.13 -0.04 2.09 2.09 1i2dA1 GLU 361 HB3 -0.11 0.03 0.09 -0.04 1.99 1.95 1i2dA1 GLU 361 HG2 -0.07 -0.01 0.05 -0.04 2.34 2.27 1i2dA1 GLU 361 HG3 -0.14 0.06 -0.12 -0.04 2.34 2.10 1i2dA1 LEU 362 H -0.09 0.44 -0.34 -0.55 8.37 7.83 1i2dA1 LEU 362 HA -0.17 0.05 0.34 -0.75 4.35 3.82 1i2dA1 LEU 362 HB2 -0.18 -0.02 0.00 -0.04 1.64 1.41 1i2dA1 LEU 362 HB3 -0.02 0.11 0.14 -0.04 1.64 1.83 1i2dA1 LEU 362 HG 0.00 0.06 -0.22 -0.04 1.64 1.44 1i2dA1 LEU 362 HD13 -0.11 -0.01 -0.02 -0.04 0.93 0.75 1i2dA1 LEU 362 HD23 0.13 -0.01 -0.07 -0.04 0.89 0.90 1i2dA1 ARG 363 H -0.02 0.52 0.00 -0.55 8.46 8.41 1i2dA1 ARG 363 HA -0.01 0.08 0.38 -0.75 4.34 4.03 1i2dA1 ARG 363 HB2 -0.01 0.00 0.13 -0.04 1.90 1.99 1i2dA1 ARG 363 HB3 -0.01 0.04 0.02 -0.04 1.80 1.81 1i2dA1 ARG 363 HG2 0.01 0.05 0.04 -0.04 1.67 1.73 1i2dA1 ARG 363 HG3 0.01 0.02 0.07 -0.04 1.67 1.74 1i2dA1 ARG 363 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.13 1i2dA1 ARG 363 HD3 0.01 0.07 -0.01 -0.04 3.22 3.25 1i2dA1 ARG 364 H -0.04 0.33 -0.50 -0.55 8.46 7.69 1i2dA1 ARG 364 HA -0.03 0.05 0.40 -0.75 4.34 4.00 1i2dA1 ARG 364 HB2 -0.03 0.14 0.17 -0.04 1.90 2.14 1i2dA1 ARG 364 HB3 -0.04 0.07 0.12 -0.04 1.80 1.91 1i2dA1 ARG 364 HG2 -0.03 0.01 0.03 -0.04 1.67 1.64 1i2dA1 ARG 364 HG3 -0.02 -0.03 0.02 -0.04 1.67 1.60 1i2dA1 ARG 364 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.14 1i2dA1 ARG 364 HD3 -0.02 -0.07 -0.01 -0.04 3.22 3.08 1i2dA1 ARG 365 H -0.06 0.52 -0.07 -0.55 8.46 8.29 1i2dA1 ARG 365 HA -0.04 -0.05 0.43 -0.75 4.34 3.92 1i2dA1 ARG 365 HB2 -0.09 0.07 0.01 -0.04 1.90 1.84 1i2dA1 ARG 365 HB3 -0.07 0.10 -0.12 -0.04 1.80 1.67 1i2dA1 ARG 365 HG2 -0.07 -0.12 0.02 -0.04 1.67 1.46 1i2dA1 ARG 365 HG3 -0.12 0.21 0.07 -0.04 1.67 1.79 1i2dA1 ARG 365 HD2 -0.16 -0.03 -0.05 -0.04 3.22 2.94 1i2dA1 ARG 365 HD3 -0.07 0.06 -0.08 -0.04 3.22 3.09 1i2dA1 LEU 366 H -0.04 0.55 -0.15 -0.55 8.37 8.18 1i2dA1 LEU 366 HA -0.03 0.05 0.40 -0.75 4.35 4.01 1i2dA1 LEU 366 HB2 -0.02 -0.06 0.12 -0.04 1.64 1.64 1i2dA1 LEU 366 HB3 -0.01 0.24 -0.02 -0.04 1.64 1.81 1i2dA1 LEU 366 HG -0.03 0.04 -0.05 -0.04 1.64 1.56 1i2dA1 LEU 366 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.78 1i2dA1 LEU 366 HD23 -0.02 0.01 -0.09 -0.04 0.89 0.75 1i2dA1 ARG 367 H -0.03 0.46 -0.25 -0.55 8.46 8.09 1i2dA1 ARG 367 HA -0.04 0.17 0.38 -0.75 4.34 4.10 1i2dA1 ARG 367 HB2 -0.03 -0.01 0.12 -0.04 1.90 1.94 1i2dA1 ARG 367 HB3 -0.04 0.10 0.21 -0.04 1.80 2.03 1i2dA1 ARG 367 HG2 -0.07 -0.02 -0.11 -0.04 1.67 1.43 1i2dA1 ARG 367 HG3 -0.09 -0.07 0.13 -0.04 1.67 1.60 1i2dA1 ARG 367 HD2 -0.06 -0.02 0.02 -0.04 3.22 3.12 1i2dA1 ARG 367 HD3 -0.04 0.02 0.03 -0.04 3.22 3.18 1i2dA1 SER 368 H -0.04 0.30 -0.26 -0.55 8.46 7.92 1i2dA1 SER 368 HA -0.05 0.14 0.86 -0.75 4.49 4.69 1i2dA1 SER 368 HB2 -0.03 -0.06 0.15 -0.04 3.95 3.97 1i2dA1 SER 368 HB3 -0.03 0.08 0.11 -0.04 3.93 4.04 1i2dA1 GLY 369 H -0.03 0.47 -0.20 -0.55 8.43 8.12 1i2dA1 GLY 369 HA2 -0.01 0.06 0.34 -0.51 4.01 3.88 1i2dA1 GLY 369 HA3 -0.01 0.05 0.54 -0.51 4.01 4.09 1i2dA1 ALA 370 H -0.02 0.03 -0.35 -0.55 8.40 7.51 1i2dA1 ALA 370 HA 0.02 -0.02 0.39 -0.75 4.34 3.98 1i2dA1 ALA 370 HB3 -0.01 -0.02 0.06 -0.04 1.41 1.39 1i2dA1 HIS 371 H 0.11 0.03 0.14 -0.55 8.41 8.14 1i2dA1 HIS 371 HA -0.04 0.11 0.40 -0.75 4.63 4.35 1i2dA1 HIS 371 HB2 -0.02 0.03 0.12 -0.04 3.26 3.36 1i2dA1 HIS 371 HB3 -0.03 -0.05 0.03 -0.04 3.20 3.10 1i2dA1 HIS 371 HD2 -0.03 -0.07 -0.23 -0.04 6.97 6.60 1i2dA1 HIS 371 HE1 -0.01 0.01 -0.03 -0.04 7.75 7.67 1i2dA1 ILE 372 H -0.65 0.21 0.07 -0.55 8.25 7.33 1i2dA1 ILE 372 HA -0.29 0.13 0.75 -0.75 4.18 4.03 1i2dA1 ILE 372 HB -0.22 -0.00 0.10 -0.04 1.89 1.72 1i2dA1 ILE 372 HG12 -0.19 -0.05 -0.12 -0.04 1.49 1.08 1i2dA1 ILE 372 HG13 -0.15 0.17 -0.54 -0.04 1.21 0.65 1i2dA1 ILE 372 HG23 -0.18 -0.01 -0.12 -0.04 0.93 0.58 1i2dA1 ILE 372 HD13 -0.08 -0.00 -0.12 -0.04 0.88 0.63 1i2dA1 PRO 373 HA -0.12 0.03 0.37 -0.51 4.44 4.21 1i2dA1 PRO 373 HB2 -1.62 -0.13 0.01 -0.04 2.28 0.50 1i2dA1 PRO 373 HB3 -0.28 0.04 0.07 -0.04 2.02 1.80 1i2dA1 PRO 373 HG2 -0.22 0.03 0.02 -0.04 2.03 1.81 1i2dA1 PRO 373 HG3 0.00 0.10 0.03 -0.04 2.03 2.12 1i2dA1 PRO 373 HD2 -0.54 0.07 0.08 -0.04 3.68 3.25 1i2dA1 PRO 373 HD3 -0.25 0.36 0.19 -0.04 3.65 3.91 1i2dA1 GLU 374 H -0.06 0.16 0.17 -0.55 8.60 8.32 1i2dA1 GLU 374 HA -0.19 0.37 0.59 -0.75 4.29 4.31 1i2dA1 GLU 374 HB2 0.02 -0.02 0.05 -0.04 2.09 2.10 1i2dA1 GLU 374 HB3 -0.04 0.03 0.09 -0.04 1.99 2.04 1i2dA1 GLU 374 HG2 -0.03 0.09 0.08 -0.04 2.34 2.44 1i2dA1 GLU 374 HG3 0.06 -0.03 0.10 -0.04 2.34 2.43 1i2dA1 TRP 375 H -0.31 0.04 -0.26 -0.55 7.97 6.89 1i2dA1 TRP 375 HA -0.23 0.16 0.38 -0.75 4.62 4.17 1i2dA1 TRP 375 HB2 -1.85 0.01 -0.03 -0.04 3.23 1.33 1i2dA1 TRP 375 HB3 -0.46 0.04 0.00 -0.04 3.23 2.77 1i2dA1 TRP 375 HD1 -0.05 0.02 -0.02 -0.04 7.22 7.14 1i2dA1 TRP 375 HE1 0.01 0.04 -0.04 -0.04 10.20 10.17 1i2dA1 TRP 375 HE3 -0.40 0.03 -0.46 -0.04 7.59 6.72 1i2dA1 TRP 375 HZ2 -0.01 0.04 -0.10 -0.04 7.44 7.33 1i2dA1 TRP 375 HZ3 0.19 0.00 -0.17 -0.04 7.13 7.12 1i2dA1 TRP 375 HH2 0.02 -0.12 -0.30 -0.04 7.19 6.75 1i2dA1 PHE 376 H -0.90 0.21 -0.61 -0.55 8.34 6.49 1i2dA1 PHE 376 HA -0.36 0.09 0.66 -0.75 4.62 4.26 1i2dA1 PHE 376 HB2 -1.86 -0.10 -0.03 -0.04 3.15 1.12 1i2dA1 PHE 376 HB3 -0.90 0.31 0.04 -0.04 3.06 2.47 1i2dA1 PHE 376 HD2 -0.35 0.03 -0.08 -0.04 7.28 6.84 1i2dA1 PHE 376 HE2 -0.39 0.04 -0.02 -0.04 7.38 6.97 1i2dA1 PHE 376 HZ -0.43 0.01 -0.06 -0.04 7.32 6.80 1i2dA1 SER 377 H -0.33 0.50 -0.00 -0.55 8.46 8.08 1i2dA1 SER 377 HA -0.36 -0.21 0.71 -0.75 4.49 3.88 1i2dA1 SER 377 HB2 -0.77 -0.02 -0.35 -0.04 3.95 2.76 1i2dA1 SER 377 HB3 -0.08 0.09 -0.09 -0.04 3.93 3.81 1i2dA1 TYR 378 H -0.10 0.09 0.11 -0.55 8.29 7.83 1i2dA1 TYR 378 HA -0.06 0.18 0.48 -0.75 4.56 4.41 1i2dA1 TYR 378 HB2 -0.05 -0.07 0.06 -0.04 3.06 2.96 1i2dA1 TYR 378 HB3 -0.04 0.03 0.09 -0.04 2.98 3.02 1i2dA1 TYR 378 HD2 -0.07 -0.01 0.02 -0.04 7.15 7.06 1i2dA1 TYR 378 HE2 -0.12 0.01 -0.06 -0.04 6.85 6.63 1i2dA1 PRO 379 HA 0.00 0.11 0.43 -0.51 4.44 4.47 1i2dA1 PRO 379 HB2 0.04 -0.00 0.12 -0.04 2.28 2.40 1i2dA1 PRO 379 HB3 0.03 0.07 0.09 -0.04 2.02 2.16 1i2dA1 PRO 379 HG2 0.06 0.07 0.12 -0.04 2.03 2.24 1i2dA1 PRO 379 HG3 0.03 0.06 0.14 -0.04 2.03 2.22 1i2dA1 PRO 379 HD2 0.17 0.12 0.24 -0.04 3.68 4.17 1i2dA1 PRO 379 HD3 0.06 0.19 0.30 -0.04 3.65 4.17 1i2dA1 GLU 380 H 0.05 0.18 -0.08 -0.55 8.60 8.20 1i2dA1 GLU 380 HA 0.01 0.08 0.43 -0.75 4.29 4.07 1i2dA1 GLU 380 HB2 -0.00 0.05 0.01 -0.04 2.09 2.11 1i2dA1 GLU 380 HB3 0.01 0.03 0.10 -0.04 1.99 2.08 1i2dA1 GLU 380 HG2 -0.00 -0.03 -0.05 -0.04 2.34 2.21 1i2dA1 GLU 380 HG3 -0.03 0.20 0.05 -0.04 2.34 2.52 1i2dA1 VAL 381 H 0.06 0.15 -0.46 -0.55 8.24 7.44 1i2dA1 VAL 381 HA -0.00 0.09 0.39 -0.75 4.13 3.85 1i2dA1 VAL 381 HB 0.08 0.09 0.05 -0.04 2.12 2.30 1i2dA1 VAL 381 HG13 0.00 0.01 -0.21 -0.04 0.97 0.73 1i2dA1 VAL 381 HG23 0.04 0.03 -0.04 -0.04 0.95 0.94 1i2dA1 VAL 382 H 0.02 0.47 -0.10 -0.55 8.24 8.08 1i2dA1 VAL 382 HA 0.03 -0.00 0.33 -0.75 4.13 3.74 1i2dA1 VAL 382 HB -0.03 0.09 0.09 -0.04 2.12 2.23 1i2dA1 VAL 382 HG13 -0.06 0.00 -0.16 -0.04 0.97 0.72 1i2dA1 VAL 382 HG23 -0.03 0.02 -0.10 -0.04 0.95 0.80 1i2dA1 LYS 383 H 0.00 0.50 -0.25 -0.55 8.42 8.11 1i2dA1 LYS 383 HA -0.00 0.05 0.35 -0.75 4.32 3.97 1i2dA1 LYS 383 HB2 0.01 0.02 0.08 -0.04 1.87 1.94 1i2dA1 LYS 383 HB3 0.00 0.11 0.09 -0.04 1.79 1.95 1i2dA1 LYS 383 HG2 0.00 0.00 -0.20 -0.04 1.46 1.23 1i2dA1 LYS 383 HG3 0.00 -0.00 0.02 -0.04 1.46 1.44 1i2dA1 LYS 383 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.60 1i2dA1 LYS 383 HD3 0.01 0.00 -0.03 -0.04 1.68 1.61 1i2dA1 LYS 383 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 1i2dA1 LYS 383 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 1i2dA1 ILE 384 H -0.00 0.40 -0.22 -0.55 8.25 7.87 1i2dA1 ILE 384 HA -0.01 0.02 0.38 -0.75 4.18 3.82 1i2dA1 ILE 384 HB -0.02 0.13 0.15 -0.04 1.89 2.10 1i2dA1 ILE 384 HG12 -0.01 -0.06 -0.06 -0.04 1.49 1.32 1i2dA1 ILE 384 HG13 -0.01 -0.04 -0.00 -0.04 1.21 1.12 1i2dA1 ILE 384 HG23 -0.04 -0.02 -0.22 -0.04 0.93 0.61 1i2dA1 ILE 384 HD13 -0.02 0.09 -0.08 -0.04 0.88 0.83 1i2dA1 LEU 385 H 0.00 0.47 -0.21 -0.55 8.37 8.08 1i2dA1 LEU 385 HA -0.00 -0.04 0.37 -0.75 4.35 3.92 1i2dA1 LEU 385 HB2 0.03 0.11 0.11 -0.04 1.64 1.84 1i2dA1 LEU 385 HB3 0.03 -0.02 -0.01 -0.04 1.64 1.60 1i2dA1 LEU 385 HG 0.02 0.17 -0.04 -0.04 1.64 1.76 1i2dA1 LEU 385 HD13 0.16 -0.03 -0.09 -0.04 0.93 0.92 1i2dA1 LEU 385 HD23 -0.02 -0.03 -0.08 -0.04 0.89 0.72 1i2dA1 ARG 386 H -0.00 0.51 -0.25 -0.55 8.46 8.17 1i2dA1 ARG 386 HA -0.00 0.19 0.35 -0.75 4.34 4.13 1i2dA1 ARG 386 HB2 -0.00 0.08 0.14 -0.04 1.90 2.07 1i2dA1 ARG 386 HB3 -0.00 -0.02 -0.02 -0.04 1.80 1.72 1i2dA1 ARG 386 HG2 -0.01 0.06 0.02 -0.04 1.67 1.70 1i2dA1 ARG 386 HG3 -0.02 0.00 -0.00 -0.04 1.67 1.61 1i2dA1 ARG 386 HD2 -0.01 -0.05 -0.05 -0.04 3.22 3.08 1i2dA1 ARG 386 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.17 1i2dA1 GLU 387 H -0.00 0.35 -0.22 -0.55 8.60 8.18 1i2dA1 GLU 387 HA -0.00 0.03 0.37 -0.75 4.29 3.94 1i2dA1 GLU 387 HB2 -0.00 -0.02 0.09 -0.04 2.09 2.12 1i2dA1 GLU 387 HB3 -0.00 0.08 0.09 -0.04 1.99 2.12 1i2dA1 GLU 387 HG2 -0.01 0.04 -0.02 -0.04 2.34 2.31 1i2dA1 GLU 387 HG3 -0.00 -0.02 0.05 -0.04 2.34 2.32 1i2dA1 SER 388 H -0.00 0.25 -0.52 -0.55 8.46 7.64 1i2dA1 SER 388 HA -0.00 0.19 0.82 -0.75 4.49 4.74 1i2dA1 SER 388 HB2 -0.00 0.04 0.06 -0.04 3.95 4.00 1i2dA1 SER 388 HB3 0.00 -0.11 0.06 -0.04 3.93 3.85 1i2dA1 ASN 389 H 0.00 0.41 -0.18 -0.55 8.53 8.21 1i2dA1 ASN 389 HA 0.01 0.13 0.70 -0.75 4.76 4.85 1i2dA1 ASN 389 HB2 0.00 -0.03 0.16 -0.04 2.88 2.97 1i2dA1 ASN 389 HB3 0.01 -0.04 0.07 -0.04 2.79 2.79 1i2dA1 ASN 389 HD21 0.01 -0.16 -0.06 -0.04 7.03 6.78 1i2dA1 ASN 389 HD22 0.01 0.15 0.05 -0.04 7.74 7.91 1i2dA1 PRO 390 HA 0.00 0.12 0.54 -0.51 4.44 4.59 1i2dA1 PRO 390 HB2 0.02 0.04 -0.17 -0.04 2.28 2.13 1i2dA1 PRO 390 HB3 0.01 -0.03 0.04 -0.04 2.02 2.00 1i2dA1 PRO 390 HG2 0.02 0.03 -0.05 -0.04 2.03 1.99 1i2dA1 PRO 390 HG3 0.01 0.14 -0.13 -0.04 2.03 2.01 1i2dA1 PRO 390 HD2 0.02 0.05 0.06 -0.04 3.68 3.77 1i2dA1 PRO 390 HD3 0.01 0.26 -0.31 -0.04 3.65 3.57 1i2dA1 PRO 391 HA -0.04 0.18 0.55 -0.51 4.44 4.62 1i2dA1 PRO 391 HB2 -0.03 -0.18 -0.03 -0.04 2.28 1.99 1i2dA1 PRO 391 HB3 -0.03 0.02 -0.17 -0.04 2.02 1.79 1i2dA1 PRO 391 HG2 -0.00 -0.03 0.04 -0.04 2.03 1.99 1i2dA1 PRO 391 HG3 -0.01 0.08 0.10 -0.04 2.03 2.16 1i2dA1 PRO 391 HD2 0.00 0.02 0.11 -0.04 3.68 3.77 1i2dA1 PRO 391 HD3 -0.00 0.15 0.24 -0.04 3.65 3.99 1i2dA1 ARG 392 H -0.12 0.56 0.34 -0.55 8.46 8.69 1i2dA1 ARG 392 HA -0.21 0.03 0.40 -0.75 4.34 3.80 1i2dA1 ARG 392 HB2 -0.29 0.01 0.09 -0.04 1.90 1.68 1i2dA1 ARG 392 HB3 -0.87 -0.08 -0.26 -0.04 1.80 0.55 1i2dA1 ARG 392 HG2 -0.22 0.01 0.16 -0.04 1.67 1.57 1i2dA1 ARG 392 HG3 -0.39 0.18 0.14 -0.04 1.67 1.55 1i2dA1 ARG 392 HD2 -1.32 -0.04 0.04 -0.04 3.22 1.85 1i2dA1 ARG 392 HD3 -0.26 0.04 0.06 -0.04 3.22 3.01 1i2dA1 ALA 393 H -0.06 -0.00 -0.39 -0.55 8.40 7.41 1i2dA1 ALA 393 HA 0.04 0.15 0.25 -0.75 4.34 4.02 1i2dA1 ALA 393 HB3 0.01 -0.04 -0.24 -0.04 1.41 1.10 1i2dA1 THR 394 H 0.03 0.55 -0.40 -0.55 8.28 7.91 1i2dA1 THR 394 HA 0.09 0.30 1.09 -0.75 4.39 5.11 1i2dA1 THR 394 HB 0.04 -0.02 0.16 -0.04 4.32 4.46 1i2dA1 THR 394 HG23 0.03 -0.04 -0.18 -0.04 1.22 0.99 1i2dA1 GLN 395 H 0.13 0.27 -0.07 -0.55 8.47 8.25 1i2dA1 GLN 395 HA 0.11 0.03 0.49 -0.75 4.36 4.23 1i2dA1 GLN 395 HB2 0.26 -0.03 0.14 -0.04 2.15 2.48 1i2dA1 GLN 395 HB3 0.27 0.07 0.09 -0.04 2.02 2.40 1i2dA1 GLN 395 HG2 0.08 -0.00 0.01 -0.04 2.40 2.45 1i2dA1 GLN 395 HG3 0.05 0.18 -0.26 -0.04 2.39 2.31 1i2dA1 GLN 395 HE21 -0.04 -0.16 -0.01 -0.04 6.97 6.72 1i2dA1 GLN 395 HE22 -0.02 0.35 -0.22 -0.04 7.69 7.75 1i2dA1 GLY 396 H 0.10 0.13 0.25 -0.55 8.43 8.37 1i2dA1 GLY 396 HA2 -0.02 0.21 0.37 -0.51 4.01 4.05 1i2dA1 GLY 396 HA3 -0.01 -0.02 0.41 -0.51 4.01 3.89 1i2dA1 PHE 397 H -0.38 0.49 0.38 -0.55 8.34 8.28 1i2dA1 PHE 397 HA 0.04 0.14 0.44 -0.75 4.62 4.49 1i2dA1 PHE 397 HB2 -0.05 -0.07 0.03 -0.04 3.15 3.01 1i2dA1 PHE 397 HB3 -0.20 0.17 -0.09 -0.04 3.06 2.90 1i2dA1 PHE 397 HD2 -0.07 0.13 -0.42 -0.04 7.28 6.88 1i2dA1 PHE 397 HE2 -0.08 0.01 -0.16 -0.04 7.38 7.11 1i2dA1 PHE 397 HZ -0.10 -0.05 -0.13 -0.04 7.32 7.00 1i2dA1 THR 398 H 0.23 0.63 0.29 -0.55 8.28 8.88 1i2dA1 THR 398 HA 0.04 0.25 1.09 -0.75 4.39 5.01 1i2dA1 THR 398 HB 0.11 -0.02 0.11 -0.04 4.32 4.48 1i2dA1 THR 398 HG23 0.06 -0.05 -0.30 -0.04 1.22 0.89 1i2dA1 ILE 399 H 0.05 0.81 0.35 -0.55 8.25 8.91 1i2dA1 ILE 399 HA 0.05 0.14 0.93 -0.75 4.18 4.55 1i2dA1 ILE 399 HB 0.01 -0.07 0.24 -0.04 1.89 2.04 1i2dA1 ILE 399 HG12 0.30 0.07 -0.20 -0.04 1.49 1.61 1i2dA1 ILE 399 HG13 0.07 -0.04 -0.10 -0.04 1.21 1.10 1i2dA1 ILE 399 HG23 -0.03 -0.03 -0.17 -0.04 0.93 0.66 1i2dA1 ILE 399 HD13 -0.22 0.01 -0.12 -0.04 0.88 0.52 1i2dA1 PHE 400 H -0.11 0.87 0.31 -0.55 8.34 8.85 1i2dA1 PHE 400 HA -0.08 0.11 0.92 -0.75 4.62 4.81 1i2dA1 PHE 400 HB2 -0.76 0.02 -0.04 -0.04 3.15 2.32 1i2dA1 PHE 400 HB3 -0.22 -0.08 0.12 -0.04 3.06 2.84 1i2dA1 PHE 400 HD2 0.13 -0.01 -0.27 -0.04 7.28 7.08 1i2dA1 PHE 400 HE2 0.14 -0.01 -0.14 -0.04 7.38 7.33 1i2dA1 PHE 400 HZ 0.11 -0.11 -0.09 -0.04 7.32 7.19 1i2dA1 LEU 401 H -0.35 0.68 0.39 -0.55 8.37 8.55 1i2dA1 LEU 401 HA 0.06 0.37 1.11 -0.75 4.35 5.13 1i2dA1 LEU 401 HB2 -0.10 -0.04 0.25 -0.04 1.64 1.70 1i2dA1 LEU 401 HB3 -0.02 -0.12 0.02 -0.04 1.64 1.48 1i2dA1 LEU 401 HG -0.05 0.02 -0.27 -0.04 1.64 1.30 1i2dA1 LEU 401 HD13 -0.06 -0.01 -0.11 -0.04 0.93 0.71 1i2dA1 LEU 401 HD23 -0.01 0.01 -0.08 -0.04 0.89 0.76 1i2dA1 THR 402 H 0.16 0.48 0.40 -0.55 8.28 8.78 1i2dA1 THR 402 HA 0.14 0.38 0.92 -0.75 4.39 5.07 1i2dA1 THR 402 HB 0.36 -0.04 -0.14 -0.04 4.32 4.46 1i2dA1 THR 402 HG23 0.22 -0.03 -0.04 -0.04 1.22 1.33 1i2dA1 GLY 403 H 0.11 0.50 0.30 -0.55 8.43 8.80 1i2dA1 GLY 403 HA2 -0.15 0.08 0.36 -0.51 4.01 3.79 1i2dA1 GLY 403 HA3 0.00 0.07 0.51 -0.51 4.01 4.08 1i2dA1 TYR 404 H -0.09 0.22 0.14 -0.55 8.29 8.00 1i2dA1 TYR 404 HA -0.14 0.07 0.38 -0.75 4.56 4.12 1i2dA1 TYR 404 HB2 0.01 0.02 -0.03 -0.04 3.06 3.01 1i2dA1 TYR 404 HB3 0.14 0.08 0.01 -0.04 2.98 3.17 1i2dA1 TYR 404 HD2 -0.05 0.10 -0.04 -0.04 7.15 7.12 1i2dA1 TYR 404 HE2 0.01 -0.01 -0.01 -0.04 6.85 6.80 1i2dA1 MET 405 H 0.19 0.15 0.13 -0.55 8.47 8.39 1i2dA1 MET 405 HA 0.11 -0.03 0.42 -0.75 4.52 4.27 1i2dA1 MET 405 HB2 -0.05 0.03 0.15 -0.04 2.15 2.24 1i2dA1 MET 405 HB3 0.16 0.06 0.06 -0.04 2.03 2.27 1i2dA1 MET 405 HG2 0.09 -0.06 0.09 -0.04 2.63 2.71 1i2dA1 MET 405 HG3 0.11 0.06 0.02 -0.04 2.56 2.71 1i2dA1 MET 405 HE3 0.11 -0.00 -0.03 -0.04 2.10 2.14 1i2dA1 ASN 406 H 0.14 0.05 0.19 -0.55 8.53 8.36 1i2dA1 ASN 406 HA 0.14 -0.11 0.35 -0.75 4.76 4.39 1i2dA1 ASN 406 HB2 0.26 -0.10 -0.13 -0.04 2.88 2.88 1i2dA1 ASN 406 HB3 0.30 0.24 0.05 -0.04 2.79 3.33 1i2dA1 ASN 406 HD21 0.11 0.06 -0.14 -0.04 7.03 7.02 1i2dA1 ASN 406 HD22 0.10 0.28 0.16 -0.04 7.74 8.24 1i2dA1 SER 407 H 0.12 0.32 -0.15 -0.55 8.46 8.21 1i2dA1 SER 407 HA 0.13 0.20 0.52 -0.75 4.49 4.58 1i2dA1 SER 407 HB2 0.05 -0.07 0.14 -0.04 3.95 4.03 1i2dA1 SER 407 HB3 0.13 0.06 0.04 -0.04 3.93 4.12 1i2dA1 GLY 408 H 0.07 -0.00 -0.25 -0.55 8.43 7.71 1i2dA1 GLY 408 HA2 -0.15 0.04 0.24 -0.51 4.01 3.63 1i2dA1 GLY 408 HA3 -0.34 0.27 0.67 -0.51 4.01 4.10 1i2dA1 LYS 409 H -0.02 0.11 -0.21 -0.55 8.42 7.74 1i2dA1 LYS 409 HA -0.08 0.14 0.31 -0.75 4.32 3.94 1i2dA1 LYS 409 HB2 -0.03 0.12 -0.08 -0.04 1.87 1.84 1i2dA1 LYS 409 HB3 -0.01 0.08 -0.08 -0.04 1.79 1.74 1i2dA1 LYS 409 HG2 0.02 -0.24 0.01 -0.04 1.46 1.21 1i2dA1 LYS 409 HG3 -0.01 0.02 -0.18 -0.04 1.46 1.25 1i2dA1 LYS 409 HD2 -0.00 0.19 -0.32 -0.04 1.69 1.52 1i2dA1 LYS 409 HD3 0.02 0.03 -0.25 -0.04 1.68 1.44 1i2dA1 LYS 409 HE2 0.03 0.12 -0.43 -0.04 2.99 2.68 1i2dA1 LYS 409 HE3 0.05 -0.07 -0.24 -0.04 2.99 2.68 1i2dA1 ASP 410 H -0.02 0.01 -0.14 -0.55 8.40 7.70 1i2dA1 ASP 410 HA -0.04 0.14 0.51 -0.75 4.63 4.49 1i2dA1 ASP 410 HB2 -0.00 0.00 0.05 -0.04 2.71 2.72 1i2dA1 ASP 410 HB3 -0.01 0.08 0.07 -0.04 2.70 2.80 1i2dA1 ALA 411 H -0.10 0.07 -0.29 -0.55 8.40 7.53 1i2dA1 ALA 411 HA -0.06 0.13 0.50 -0.75 4.34 4.16 1i2dA1 ALA 411 HB3 -0.14 0.03 0.05 -0.04 1.41 1.31 1i2dA1 ILE 412 H -0.18 0.57 -0.05 -0.55 8.25 8.04 1i2dA1 ILE 412 HA -0.12 0.01 0.43 -0.75 4.18 3.75 1i2dA1 ILE 412 HB -0.11 0.08 0.10 -0.04 1.89 1.92 1i2dA1 ILE 412 HG12 -0.17 -0.05 -0.04 -0.04 1.49 1.20 1i2dA1 ILE 412 HG13 -0.31 0.03 0.05 -0.04 1.21 0.94 1i2dA1 ILE 412 HG23 -0.07 0.01 -0.21 -0.04 0.93 0.61 1i2dA1 ILE 412 HD13 -0.15 -0.04 -0.30 -0.04 0.88 0.35 1i2dA1 ALA 413 H -0.07 0.56 -0.19 -0.55 8.40 8.15 1i2dA1 ALA 413 HA -0.05 0.06 0.31 -0.75 4.34 3.91 1i2dA1 ALA 413 HB3 -0.05 0.02 -0.01 -0.04 1.41 1.33 1i2dA1 ARG 414 H -0.04 0.42 -0.13 -0.55 8.46 8.16 1i2dA1 ARG 414 HA -0.02 0.05 0.41 -0.75 4.34 4.02 1i2dA1 ARG 414 HB2 -0.03 0.04 0.10 -0.04 1.90 1.98 1i2dA1 ARG 414 HB3 -0.02 0.01 -0.02 -0.04 1.80 1.74 1i2dA1 ARG 414 HG2 -0.01 0.01 0.04 -0.04 1.67 1.67 1i2dA1 ARG 414 HG3 -0.02 0.01 0.09 -0.04 1.67 1.71 1i2dA1 ARG 414 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.14 1i2dA1 ARG 414 HD3 -0.01 0.03 -0.00 -0.04 3.22 3.20 1i2dA1 ALA 415 H -0.04 0.45 -0.31 -0.55 8.40 7.94 1i2dA1 ALA 415 HA -0.02 0.06 0.55 -0.75 4.34 4.18 1i2dA1 ALA 415 HB3 -0.03 0.00 0.04 -0.04 1.41 1.38 1i2dA1 LEU 416 H -0.03 0.62 -0.05 -0.55 8.37 8.36 1i2dA1 LEU 416 HA -0.02 0.02 0.45 -0.75 4.35 4.05 1i2dA1 LEU 416 HB2 -0.03 -0.02 0.05 -0.04 1.64 1.59 1i2dA1 LEU 416 HB3 -0.03 0.11 0.10 -0.04 1.64 1.79 1i2dA1 LEU 416 HG 0.00 0.04 -0.19 -0.04 1.64 1.45 1i2dA1 LEU 416 HD13 -0.03 -0.01 0.00 -0.04 0.93 0.85 1i2dA1 LEU 416 HD23 -0.03 -0.01 -0.10 -0.04 0.89 0.70 1i2dA1 GLN 417 H -0.02 0.52 -0.20 -0.55 8.47 8.23 1i2dA1 GLN 417 HA -0.01 0.07 0.32 -0.75 4.36 3.98 1i2dA1 GLN 417 HB2 -0.02 -0.03 0.01 -0.04 2.15 2.07 1i2dA1 GLN 417 HB3 -0.02 0.07 0.13 -0.04 2.02 2.17 1i2dA1 GLN 417 HG2 -0.01 0.02 -0.39 -0.04 2.40 1.98 1i2dA1 GLN 417 HG3 -0.02 0.02 -0.11 -0.04 2.39 2.24 1i2dA1 GLN 417 HE21 -0.01 -0.04 -0.00 -0.04 6.97 6.87 1i2dA1 GLN 417 HE22 -0.02 0.08 -0.07 -0.04 7.69 7.64 1i2dA1 VAL 418 H -0.01 0.46 -0.13 -0.55 8.24 8.02 1i2dA1 VAL 418 HA -0.00 0.05 0.40 -0.75 4.13 3.82 1i2dA1 VAL 418 HB -0.01 0.03 0.18 -0.04 2.12 2.28 1i2dA1 VAL 418 HG13 -0.00 -0.01 -0.11 -0.04 0.97 0.81 1i2dA1 VAL 418 HG23 -0.01 0.02 0.07 -0.04 0.95 0.99 1i2dA1 THR 419 H -0.00 0.55 -0.29 -0.55 8.28 7.99 1i2dA1 THR 419 HA 0.01 -0.00 0.32 -0.75 4.39 3.96 1i2dA1 THR 419 HB 0.00 0.08 0.15 -0.04 4.32 4.51 1i2dA1 THR 419 HG23 0.01 -0.02 -0.12 -0.04 1.22 1.06 1i2dA1 LEU 420 H 0.01 0.70 -0.06 -0.55 8.37 8.47 1i2dA1 LEU 420 HA 0.03 0.03 0.52 -0.75 4.35 4.18 1i2dA1 LEU 420 HB2 0.01 0.07 0.07 -0.04 1.64 1.75 1i2dA1 LEU 420 HB3 0.04 0.02 -0.03 -0.04 1.64 1.63 1i2dA1 LEU 420 HG 0.04 0.03 -0.00 -0.04 1.64 1.67 1i2dA1 LEU 420 HD13 0.11 -0.02 -0.16 -0.04 0.93 0.82 1i2dA1 LEU 420 HD23 0.11 -0.00 -0.07 -0.04 0.89 0.89 1i2dA1 ASN 421 H 0.00 0.53 -0.21 -0.55 8.53 8.30 1i2dA1 ASN 421 HA 0.00 0.09 0.44 -0.75 4.76 4.53 1i2dA1 ASN 421 HB2 -0.00 0.05 0.16 -0.04 2.88 3.05 1i2dA1 ASN 421 HB3 -0.00 -0.04 0.02 -0.04 2.79 2.72 1i2dA1 ASN 421 HD21 -0.01 -0.05 -0.00 -0.04 7.03 6.92 1i2dA1 ASN 421 HD22 -0.01 -0.06 -0.05 -0.04 7.74 7.58 1i2dA1 GLN 422 H 0.01 0.33 -0.32 -0.55 8.47 7.95 1i2dA1 GLN 422 HA 0.01 0.01 0.48 -0.75 4.36 4.11 1i2dA1 GLN 422 HB2 0.01 -0.07 0.09 -0.04 2.15 2.13 1i2dA1 GLN 422 HB3 0.01 0.17 0.18 -0.04 2.02 2.35 1i2dA1 GLN 422 HG2 0.01 0.07 -0.34 -0.04 2.40 2.09 1i2dA1 GLN 422 HG3 0.01 -0.04 0.02 -0.04 2.39 2.34 1i2dA1 GLN 422 HE21 0.01 -0.07 -0.03 -0.04 6.97 6.84 1i2dA1 GLN 422 HE22 0.01 0.03 -0.05 -0.04 7.69 7.64 1i2dA1 GLN 423 H 0.02 0.42 -0.06 -0.55 8.47 8.30 1i2dA1 GLN 423 HA 0.02 -0.04 0.41 -0.75 4.36 4.00 1i2dA1 GLN 423 HB2 0.03 -0.05 0.14 -0.04 2.15 2.23 1i2dA1 GLN 423 HB3 0.04 0.12 0.24 -0.04 2.02 2.38 1i2dA1 GLN 423 HG2 0.05 -0.05 -0.01 -0.04 2.40 2.34 1i2dA1 GLN 423 HG3 0.05 -0.04 -0.17 -0.04 2.39 2.19 1i2dA1 GLN 423 HE21 0.03 -0.01 0.06 -0.04 6.97 7.00 1i2dA1 GLN 423 HE22 0.04 0.06 0.04 -0.04 7.69 7.79 1i2dA1 GLY 424 H 0.02 0.47 -0.30 -0.55 8.43 8.07 1i2dA1 GLY 424 HA2 0.01 0.04 0.26 -0.51 4.01 3.81 1i2dA1 GLY 424 HA3 0.02 0.12 0.37 -0.51 4.01 4.00 1i2dA1 GLY 425 H 0.05 0.11 -0.16 -0.55 8.43 7.88 1i2dA1 GLY 425 HA2 0.03 -0.00 0.32 -0.51 4.01 3.85 1i2dA1 GLY 425 HA3 0.06 0.12 0.36 -0.51 4.01 4.04 1i2dA1 ARG 426 H 0.02 0.01 -0.19 -0.55 8.46 7.75 1i2dA1 ARG 426 HA -0.00 0.19 0.87 -0.75 4.34 4.64 1i2dA1 ARG 426 HB2 -0.05 -0.01 0.11 -0.04 1.90 1.91 1i2dA1 ARG 426 HB3 0.00 0.22 -0.08 -0.04 1.80 1.90 1i2dA1 ARG 426 HG2 0.04 -0.20 -0.09 -0.04 1.67 1.38 1i2dA1 ARG 426 HG3 -0.08 -0.15 -0.18 -0.04 1.67 1.22 1i2dA1 ARG 426 HD2 -0.15 -0.12 -0.28 -0.04 3.22 2.63 1i2dA1 ARG 426 HD3 0.05 0.28 -0.23 -0.04 3.22 3.27 1i2dA1 SER 427 H -0.03 0.22 0.12 -0.55 8.46 8.22 1i2dA1 SER 427 HA -0.03 0.05 0.58 -0.75 4.49 4.34 1i2dA1 SER 427 HB2 -0.03 0.03 0.09 -0.04 3.95 4.01 1i2dA1 SER 427 HB3 -0.04 0.04 0.09 -0.04 3.93 3.98 1i2dA1 VAL 428 H -0.04 0.15 0.15 -0.55 8.24 7.96 1i2dA1 VAL 428 HA -0.10 0.30 1.03 -0.75 4.13 4.61 1i2dA1 VAL 428 HB -0.03 -0.06 0.12 -0.04 2.12 2.10 1i2dA1 VAL 428 HG13 -0.05 -0.03 -0.18 -0.04 0.97 0.67 1i2dA1 VAL 428 HG23 -0.04 0.05 -0.18 -0.04 0.95 0.75 1i2dA1 SER 429 H -0.08 0.72 0.30 -0.55 8.46 8.85 1i2dA1 SER 429 HA -0.03 0.13 0.92 -0.75 4.49 4.76 1i2dA1 SER 429 HB2 -0.05 0.05 0.08 -0.04 3.95 3.98 1i2dA1 SER 429 HB3 -0.03 -0.06 -0.08 -0.04 3.93 3.72 1i2dA1 LEU 430 H -0.02 0.22 0.13 -0.55 8.37 8.15 1i2dA1 LEU 430 HA -0.04 0.24 1.00 -0.75 4.35 4.80 1i2dA1 LEU 430 HB2 -0.03 0.06 -0.06 -0.04 1.64 1.58 1i2dA1 LEU 430 HB3 -0.02 0.01 0.14 -0.04 1.64 1.73 1i2dA1 LEU 430 HG -0.02 -0.16 -0.33 -0.04 1.64 1.09 1i2dA1 LEU 430 HD13 -0.04 0.03 -0.17 -0.04 0.93 0.72 1i2dA1 LEU 430 HD23 -0.02 -0.00 -0.06 -0.04 0.89 0.77 1i2dA1 LEU 431 H -0.04 1.08 0.31 -0.55 8.37 9.18 1i2dA1 LEU 431 HA -0.01 0.13 0.85 -0.75 4.35 4.56 1i2dA1 LEU 431 HB2 -0.04 0.00 0.20 -0.04 1.64 1.76 1i2dA1 LEU 431 HB3 -0.01 -0.07 0.05 -0.04 1.64 1.57 1i2dA1 LEU 431 HG -0.01 -0.00 -0.45 -0.04 1.64 1.13 1i2dA1 LEU 431 HD13 0.01 0.01 -0.13 -0.04 0.93 0.78 1i2dA1 LEU 431 HD23 0.01 0.03 -0.11 -0.04 0.89 0.77 1i2dA1 LEU 432 H -0.01 0.23 -0.02 -0.55 8.37 8.03 1i2dA1 LEU 432 HA -0.03 0.13 0.60 -0.75 4.35 4.29 1i2dA1 LEU 432 HB2 0.00 -0.04 0.11 -0.04 1.64 1.68 1i2dA1 LEU 432 HB3 0.00 -0.09 0.06 -0.04 1.64 1.57 1i2dA1 LEU 432 HG -0.02 0.06 -0.06 -0.04 1.64 1.59 1i2dA1 LEU 432 HD13 -0.00 0.02 0.01 -0.04 0.93 0.92 1i2dA1 LEU 432 HD23 -0.03 0.00 0.05 -0.04 0.89 0.87 1i2dA1 GLY 433 H -0.02 0.47 0.22 -0.55 8.43 8.55 1i2dA1 GLY 433 HA2 0.00 0.04 0.24 -0.51 4.01 3.78 1i2dA1 GLY 433 HA3 0.02 0.05 0.45 -0.51 4.01 4.02 1i2dA1 ASP 434 H 0.03 0.07 -0.16 -0.55 8.40 7.80 1i2dA1 ASP 434 HA 0.07 0.11 0.37 -0.75 4.63 4.44 1i2dA1 ASP 434 HB2 0.04 -0.03 0.04 -0.04 2.71 2.71 1i2dA1 ASP 434 HB3 0.05 0.10 -0.02 -0.04 2.70 2.79 1i2dA1 THR 435 H 0.03 0.07 -0.28 -0.55 8.28 7.56 1i2dA1 THR 435 HA 0.09 0.10 0.48 -0.75 4.39 4.31 1i2dA1 THR 435 HB 0.02 -0.02 0.18 -0.04 4.32 4.46 1i2dA1 THR 435 HG23 0.04 0.05 -0.03 -0.04 1.22 1.24 1i2dA1 VAL 436 H 0.03 0.56 -0.13 -0.55 8.24 8.14 1i2dA1 VAL 436 HA 0.02 0.06 0.33 -0.75 4.13 3.78 1i2dA1 VAL 436 HB 0.02 0.09 0.05 -0.04 2.12 2.24 1i2dA1 VAL 436 HG13 0.02 -0.00 -0.18 -0.04 0.97 0.77 1i2dA1 VAL 436 HG23 0.01 0.00 -0.12 -0.04 0.95 0.80 1i2dA1 ARG 437 H 0.05 0.53 -0.22 -0.55 8.46 8.27 1i2dA1 ARG 437 HA 0.02 -0.03 0.30 -0.75 4.34 3.88 1i2dA1 ARG 437 HB2 0.10 0.03 0.14 -0.04 1.90 2.12 1i2dA1 ARG 437 HB3 0.10 0.06 -0.08 -0.04 1.80 1.85 1i2dA1 ARG 437 HG2 0.05 -0.06 0.03 -0.04 1.67 1.65 1i2dA1 ARG 437 HG3 0.13 -0.11 -0.03 -0.04 1.67 1.62 1i2dA1 ARG 437 HD2 0.09 0.05 -0.03 -0.04 3.22 3.29 1i2dA1 ARG 437 HD3 -0.03 0.10 0.02 -0.04 3.22 3.27 1i2dA1 HIS 438 H 0.15 0.47 -0.17 -0.55 8.41 8.31 1i2dA1 HIS 438 HA 0.02 0.09 0.57 -0.75 4.63 4.56 1i2dA1 HIS 438 HB2 0.03 -0.04 0.11 -0.04 3.26 3.31 1i2dA1 HIS 438 HB3 0.02 -0.00 0.23 -0.04 3.20 3.40 1i2dA1 HIS 438 HD2 0.01 -0.03 -0.03 -0.04 6.97 6.88 1i2dA1 HIS 438 HE1 0.01 -0.00 0.00 -0.04 7.75 7.71 1i2dA1 GLU 439 H 0.01 0.81 0.11 -0.55 8.60 8.99 1i2dA1 GLU 439 HA -0.26 0.09 0.43 -0.75 4.29 3.80 1i2dA1 GLU 439 HB2 -0.01 -0.01 0.04 -0.04 2.09 2.06 1i2dA1 GLU 439 HB3 -0.04 -0.01 0.02 -0.04 1.99 1.92 1i2dA1 GLU 439 HG2 0.04 -0.03 0.10 -0.04 2.34 2.41 1i2dA1 GLU 439 HG3 0.02 -0.05 0.01 -0.04 2.34 2.28 1i2dA1 LEU 440 H -0.02 0.64 0.02 -0.55 8.37 8.46 1i2dA1 LEU 440 HA -0.03 0.25 1.09 -0.75 4.35 4.91 1i2dA1 LEU 440 HB2 0.00 0.01 0.06 -0.04 1.64 1.67 1i2dA1 LEU 440 HB3 0.00 -0.03 0.01 -0.04 1.64 1.58 1i2dA1 LEU 440 HG 0.01 -0.07 -0.13 -0.04 1.64 1.41 1i2dA1 LEU 440 HD13 0.04 -0.01 -0.09 -0.04 0.93 0.83 1i2dA1 LEU 440 HD23 0.02 0.05 -0.12 -0.04 0.89 0.80 1i2dA1 SER 441 H -0.02 0.42 0.08 -0.55 8.46 8.40 1i2dA1 SER 441 HA -0.04 0.17 0.95 -0.75 4.49 4.81 1i2dA1 SER 441 HB2 -0.04 0.00 0.14 -0.04 3.95 4.01 1i2dA1 SER 441 HB3 -0.07 -0.08 0.19 -0.04 3.93 3.93 1i2dA1 SER 442 H -0.04 0.19 -0.24 -0.55 8.46 7.83 1i2dA1 SER 442 HA 0.03 0.18 0.39 -0.75 4.49 4.34 1i2dA1 SER 442 HB2 0.04 -0.06 0.18 -0.04 3.95 4.07 1i2dA1 SER 442 HB3 -0.05 0.23 0.15 -0.04 3.93 4.22 1i2dA1 GLU 443 H -0.03 -0.01 -0.44 -0.55 8.60 7.57 1i2dA1 GLU 443 HA 0.00 0.27 0.98 -0.75 4.29 4.78 1i2dA1 GLU 443 HB2 -0.03 -0.02 -0.01 -0.04 2.09 2.00 1i2dA1 GLU 443 HB3 -0.01 -0.03 0.11 -0.04 1.99 2.02 1i2dA1 GLU 443 HG2 -0.01 -0.01 -0.10 -0.04 2.34 2.17 1i2dA1 GLU 443 HG3 -0.01 -0.01 -0.02 -0.04 2.34 2.26 1i2dA1 LEU 444 H -0.07 0.36 -0.06 -0.55 8.37 8.05 1i2dA1 LEU 444 HA -0.08 0.04 0.63 -0.75 4.35 4.19 1i2dA1 LEU 444 HB2 -0.17 0.10 0.13 -0.04 1.64 1.67 1i2dA1 LEU 444 HB3 -0.17 -0.08 0.15 -0.04 1.64 1.50 1i2dA1 LEU 444 HG -0.08 -0.02 0.05 -0.04 1.64 1.55 1i2dA1 LEU 444 HD13 -0.09 0.03 0.05 -0.04 0.93 0.88 1i2dA1 LEU 444 HD23 -0.07 -0.00 -0.02 -0.04 0.89 0.75 1i2dA1 GLY 445 H -0.14 -0.05 0.12 -0.55 8.43 7.82 1i2dA1 GLY 445 HA2 -0.07 0.32 0.81 -0.51 4.01 4.56 1i2dA1 GLY 445 HA3 -0.02 -0.06 0.39 -0.51 4.01 3.81 1i2dA1 PHE 446 H 0.19 0.16 0.13 -0.55 8.34 8.27 1i2dA1 PHE 446 HA 0.03 0.24 0.93 -0.75 4.62 5.07 1i2dA1 PHE 446 HB2 0.03 0.06 0.07 -0.04 3.15 3.26 1i2dA1 PHE 446 HB3 0.02 -0.01 0.20 -0.04 3.06 3.23 1i2dA1 PHE 446 HD2 0.01 -0.07 -0.06 -0.04 7.28 7.12 1i2dA1 PHE 446 HE2 0.01 -0.00 -0.04 -0.04 7.38 7.31 1i2dA1 PHE 446 HZ 0.03 0.01 -0.06 -0.04 7.32 7.26 1i2dA1 THR 447 H 0.03 0.04 0.00 -0.55 8.28 7.80 1i2dA1 THR 447 HA 0.07 0.18 0.51 -0.75 4.39 4.40 1i2dA1 THR 447 HB 0.02 0.15 0.15 -0.04 4.32 4.60 1i2dA1 THR 447 HG23 0.01 0.02 0.10 -0.04 1.22 1.31 1i2dA1 ARG 448 H 0.00 0.23 0.20 -0.55 8.46 8.34 1i2dA1 ARG 448 HA -0.14 0.07 0.41 -0.75 4.34 3.92 1i2dA1 ARG 448 HB2 -0.13 0.04 0.21 -0.04 1.90 1.98 1i2dA1 ARG 448 HB3 -0.23 0.04 0.03 -0.04 1.80 1.60 1i2dA1 ARG 448 HG2 -1.70 -0.03 0.10 -0.04 1.67 -0.01 1i2dA1 ARG 448 HG3 -0.45 0.07 0.06 -0.04 1.67 1.31 1i2dA1 ARG 448 HD2 -0.36 0.06 -0.04 -0.04 3.22 2.83 1i2dA1 ARG 448 HD3 -0.61 -0.06 -0.07 -0.04 3.22 2.45 1i2dA1 GLU 449 H -0.08 0.08 -0.25 -0.55 8.60 7.80 1i2dA1 GLU 449 HA -0.09 0.11 0.42 -0.75 4.29 3.98 1i2dA1 ASP 450 H -0.04 0.01 -0.19 -0.55 8.40 7.63 1i2dA1 ASP 450 HA -0.07 0.11 0.47 -0.75 4.63 4.39 1i2dA1 ASP 450 HB2 -0.06 -0.16 0.03 -0.04 2.71 2.48 1i2dA1 ASP 450 HB3 -0.15 0.27 -0.16 -0.04 2.70 2.61 1i2dA1 ARG 451 H -0.01 0.53 -0.26 -0.55 8.46 8.17 1i2dA1 ARG 451 HA -0.05 0.09 0.48 -0.75 4.34 4.11 1i2dA1 ARG 451 HB2 0.16 0.05 0.10 -0.04 1.90 2.17 1i2dA1 ARG 451 HB3 0.16 -0.11 0.03 -0.04 1.80 1.84 1i2dA1 ARG 451 HG2 0.04 0.03 0.02 -0.04 1.67 1.72 1i2dA1 ARG 451 HG3 0.09 0.12 -0.26 -0.04 1.67 1.59 1i2dA1 ARG 451 HD2 0.38 -0.02 -0.05 -0.04 3.22 3.49 1i2dA1 ARG 451 HD3 0.21 -0.12 0.04 -0.04 3.22 3.30 1i2dA1 HIS 452 H 0.05 0.56 -0.03 -0.55 8.41 8.45 1i2dA1 HIS 452 HA -0.06 -0.08 0.38 -0.75 4.63 4.12 1i2dA1 HIS 452 HB2 -0.16 0.03 0.17 -0.04 3.26 3.27 1i2dA1 HIS 452 HB3 -0.14 0.15 0.15 -0.04 3.20 3.32 1i2dA1 HIS 452 HD2 -0.20 0.05 -0.12 -0.04 6.97 6.66 1i2dA1 HIS 452 HE1 -0.07 0.08 -0.34 -0.04 7.75 7.38 1i2dA1 THR 453 H -0.04 0.59 -0.22 -0.55 8.28 8.07 1i2dA1 THR 453 HA -0.20 0.03 0.38 -0.75 4.39 3.84 1i2dA1 THR 453 HB -0.08 0.06 0.19 -0.04 4.32 4.44 1i2dA1 THR 453 HG23 -0.09 0.00 -0.11 -0.04 1.22 0.98 1i2dA1 ASN 454 H -0.09 0.49 -0.17 -0.55 8.53 8.21 1i2dA1 ASN 454 HA -0.06 0.02 0.38 -0.75 4.76 4.35 1i2dA1 ASN 454 HB2 -0.10 0.11 0.21 -0.04 2.88 3.06 1i2dA1 ASN 454 HB3 -0.04 0.12 0.28 -0.04 2.79 3.10 1i2dA1 ASN 454 HD21 0.02 -0.06 -0.06 -0.04 7.03 6.88 1i2dA1 ASN 454 HD22 0.02 -0.06 -0.01 -0.04 7.74 7.65 1i2dA1 ILE 455 H -0.05 0.57 -0.04 -0.55 8.25 8.19 1i2dA1 ILE 455 HA 0.11 -0.03 0.39 -0.75 4.18 3.89 1i2dA1 ILE 455 HB -0.08 0.07 0.06 -0.04 1.89 1.90 1i2dA1 ILE 455 HG12 0.07 0.19 0.04 -0.04 1.49 1.75 1i2dA1 ILE 455 HG13 0.14 -0.11 -0.04 -0.04 1.21 1.15 1i2dA1 ILE 455 HG23 0.17 -0.02 -0.17 -0.04 0.93 0.87 1i2dA1 ILE 455 HD13 0.24 -0.03 -0.04 -0.04 0.88 1.01 1i2dA1 GLN 456 H -0.26 0.52 -0.35 -0.55 8.47 7.83 1i2dA1 GLN 456 HA -0.10 0.02 0.52 -0.75 4.36 4.04 1i2dA1 GLN 456 HB2 -0.32 0.20 0.22 -0.04 2.15 2.20 1i2dA1 GLN 456 HB3 -0.33 -0.03 0.01 -0.04 2.02 1.63 1i2dA1 GLN 456 HG2 -2.36 -0.04 -0.00 -0.04 2.40 -0.05 1i2dA1 GLN 456 HG3 -1.07 0.15 0.05 -0.04 2.39 1.48 1i2dA1 GLN 456 HE21 -0.26 -0.01 -0.05 -0.04 6.97 6.61 1i2dA1 GLN 456 HE22 -1.25 -0.01 -0.04 -0.04 7.69 6.35 1i2dA1 ARG 457 H -0.06 0.60 0.02 -0.55 8.46 8.47 1i2dA1 ARG 457 HA 0.06 0.02 0.43 -0.75 4.34 4.09 1i2dA1 ARG 457 HB2 -0.02 0.11 0.20 -0.04 1.90 2.14 1i2dA1 ARG 457 HB3 0.02 -0.04 -0.05 -0.04 1.80 1.69 1i2dA1 ARG 457 HG2 -0.03 -0.01 0.04 -0.04 1.67 1.64 1i2dA1 ARG 457 HG3 -0.07 -0.02 0.03 -0.04 1.67 1.56 1i2dA1 ARG 457 HD2 -0.04 -0.07 -0.10 -0.04 3.22 2.97 1i2dA1 ARG 457 HD3 -0.04 0.14 -0.03 -0.04 3.22 3.25 1i2dA1 ILE 458 H 0.09 0.46 -0.17 -0.55 8.25 8.07 1i2dA1 ILE 458 HA 0.11 0.02 0.41 -0.75 4.18 3.96 1i2dA1 ILE 458 HB 0.21 0.10 0.14 -0.04 1.89 2.29 1i2dA1 ILE 458 HG12 0.05 -0.03 -0.02 -0.04 1.49 1.45 1i2dA1 ILE 458 HG13 0.06 0.07 -0.02 -0.04 1.21 1.28 1i2dA1 ILE 458 HG23 0.20 -0.01 -0.16 -0.04 0.93 0.91 1i2dA1 ILE 458 HD13 0.05 -0.03 -0.08 -0.04 0.88 0.78 1i2dA1 ALA 459 H 0.21 0.51 -0.18 -0.55 8.40 8.40 1i2dA1 ALA 459 HA 0.22 -0.03 0.33 -0.75 4.34 4.10 1i2dA1 ALA 459 HB3 0.26 0.02 0.14 -0.04 1.41 1.79 1i2dA1 PHE 460 H 0.31 0.52 -0.18 -0.55 8.34 8.44 1i2dA1 PHE 460 HA 0.06 0.04 0.44 -0.75 4.62 4.41 1i2dA1 PHE 460 HB2 0.08 -0.00 0.09 -0.04 3.15 3.27 1i2dA1 PHE 460 HB3 0.05 0.09 0.17 -0.04 3.06 3.32 1i2dA1 PHE 460 HD2 0.03 0.01 -0.05 -0.04 7.28 7.23 1i2dA1 PHE 460 HE2 0.02 0.00 -0.03 -0.04 7.38 7.33 1i2dA1 PHE 460 HZ 0.01 0.00 -0.02 -0.04 7.32 7.28 1i2dA1 VAL 461 H 0.21 0.48 -0.11 -0.55 8.24 8.27 1i2dA1 VAL 461 HA -0.09 0.04 0.39 -0.75 4.13 3.71 1i2dA1 VAL 461 HB 0.09 0.07 0.14 -0.04 2.12 2.37 1i2dA1 VAL 461 HG13 0.02 -0.02 -0.14 -0.04 0.97 0.79 1i2dA1 VAL 461 HG23 0.18 0.01 0.03 -0.04 0.95 1.13 1i2dA1 ALA 462 H 0.08 0.68 -0.08 -0.55 8.40 8.53 1i2dA1 ALA 462 HA 0.02 -0.01 0.34 -0.75 4.34 3.94 1i2dA1 ALA 462 HB3 0.14 -0.00 -0.02 -0.04 1.41 1.49 1i2dA1 THR 463 H 0.00 0.56 -0.30 -0.55 8.28 7.99 1i2dA1 THR 463 HA 0.00 0.04 0.39 -0.75 4.39 4.07 1i2dA1 THR 463 HB -0.10 0.10 0.13 -0.04 4.32 4.41 1i2dA1 THR 463 HG23 -0.05 -0.01 -0.11 -0.04 1.22 1.02 1i2dA1 GLU 464 H -0.21 0.42 -0.09 -0.55 8.60 8.18 1i2dA1 GLU 464 HA -0.12 0.05 0.41 -0.75 4.29 3.88 1i2dA1 GLU 464 HB2 -0.20 0.07 0.11 -0.04 2.09 2.03 1i2dA1 GLU 464 HB3 -0.14 -0.03 0.01 -0.04 1.99 1.79 1i2dA1 GLU 464 HG2 -0.60 0.18 0.10 -0.04 2.34 1.98 1i2dA1 GLU 464 HG3 -0.42 -0.06 0.02 -0.04 2.34 1.84 1i2dA1 LEU 465 H -0.07 0.48 -0.24 -0.55 8.37 8.00 1i2dA1 LEU 465 HA -0.05 0.04 0.39 -0.75 4.35 3.98 1i2dA1 LEU 465 HB2 -0.04 0.05 0.04 -0.04 1.64 1.65 1i2dA1 LEU 465 HB3 -0.06 -0.05 -0.09 -0.04 1.64 1.40 1i2dA1 LEU 465 HG -0.04 0.09 0.01 -0.04 1.64 1.65 1i2dA1 LEU 465 HD13 -0.02 -0.04 -0.14 -0.04 0.93 0.69 1i2dA1 LEU 465 HD23 -0.04 -0.01 -0.06 -0.04 0.89 0.74 1i2dA1 THR 466 H -0.03 0.60 -0.20 -0.55 8.28 8.11 1i2dA1 THR 466 HA -0.03 0.06 0.34 -0.75 4.39 4.00 1i2dA1 THR 466 HB 0.02 0.09 0.07 -0.04 4.32 4.46 1i2dA1 THR 466 HG23 0.07 0.02 -0.48 -0.04 1.22 0.78 1i2dA1 ARG 467 H -0.03 0.51 -0.21 -0.55 8.46 8.18 1i2dA1 ARG 467 HA -0.00 0.15 0.47 -0.75 4.34 4.21 1i2dA1 ARG 467 HB2 -0.03 -0.01 0.12 -0.04 1.90 1.94 1i2dA1 ARG 467 HB3 -0.05 0.09 0.18 -0.04 1.80 1.98 1i2dA1 ARG 467 HG2 -0.03 -0.03 -0.06 -0.04 1.67 1.51 1i2dA1 ARG 467 HG3 -0.02 0.04 0.11 -0.04 1.67 1.77 1i2dA1 ARG 467 HD2 -0.05 -0.05 -0.01 -0.04 3.22 3.07 1i2dA1 ARG 467 HD3 -0.03 -0.08 0.00 -0.04 3.22 3.07 1i2dA1 ALA 468 H -0.03 0.26 -0.43 -0.55 8.40 7.65 1i2dA1 ALA 468 HA -0.02 0.11 0.63 -0.75 4.34 4.30 1i2dA1 ALA 468 HB3 -0.04 -0.04 0.12 -0.04 1.41 1.42 1i2dA1 GLY 469 H -0.01 0.41 -0.54 -0.55 8.43 7.74 1i2dA1 GLY 469 HA2 0.02 -0.04 0.37 -0.51 4.01 3.85 1i2dA1 GLY 469 HA3 0.00 0.11 0.47 -0.51 4.01 4.08 1i2dA1 ALA 470 H -0.06 0.41 0.03 -0.55 8.40 8.23 1i2dA1 ALA 470 HA -0.10 0.16 0.67 -0.75 4.34 4.31 1i2dA1 ALA 470 HB3 -0.08 -0.04 -0.06 -0.04 1.41 1.19 1i2dA1 ALA 471 H -0.22 0.57 0.24 -0.55 8.40 8.44 1i2dA1 ALA 471 HA -1.05 0.19 0.79 -0.75 4.34 3.52 1i2dA1 ALA 471 HB3 -0.47 -0.01 -0.00 -0.04 1.41 0.89 1i2dA1 VAL 472 H -0.27 0.74 0.29 -0.55 8.24 8.46 1i2dA1 VAL 472 HA -0.09 0.20 1.04 -0.75 4.13 4.53 1i2dA1 VAL 472 HB -0.02 -0.07 0.16 -0.04 2.12 2.15 1i2dA1 VAL 472 HG13 -0.01 -0.04 -0.19 -0.04 0.97 0.69 1i2dA1 VAL 472 HG23 -0.06 0.06 -0.16 -0.04 0.95 0.75 1i2dA1 ILE 473 H -0.05 0.74 0.31 -0.55 8.25 8.69 1i2dA1 ILE 473 HA -0.04 0.24 0.97 -0.75 4.18 4.60 1i2dA1 ILE 473 HB -0.04 -0.06 0.14 -0.04 1.89 1.89 1i2dA1 ILE 473 HG12 0.00 0.03 -0.14 -0.04 1.49 1.34 1i2dA1 ILE 473 HG13 -0.04 0.03 -0.52 -0.04 1.21 0.64 1i2dA1 ILE 473 HG23 -0.05 -0.01 -0.12 -0.04 0.93 0.71 1i2dA1 ILE 473 HD13 -0.02 0.00 -0.22 -0.04 0.88 0.60 1i2dA1 ALA 474 H -0.12 0.66 0.35 -0.55 8.40 8.74 1i2dA1 ALA 474 HA -0.11 0.32 1.05 -0.75 4.34 4.84 1i2dA1 ALA 474 HB3 -0.22 -0.01 0.04 -0.04 1.41 1.18 1i2dA1 ALA 475 H -0.13 0.45 0.17 -0.55 8.40 8.34 1i2dA1 ALA 475 HA -0.22 0.40 0.99 -0.75 4.34 4.74 1i2dA1 ALA 475 HB3 -0.08 -0.06 -0.03 -0.04 1.41 1.20 1i2dA1 PRO 476 HA -0.00 -0.02 0.75 -0.51 4.44 4.66 1i2dA1 PRO 476 HB2 0.05 -0.08 0.08 -0.04 2.28 2.29 1i2dA1 PRO 476 HB3 -0.02 0.05 0.02 -0.04 2.02 2.04 1i2dA1 PRO 476 HG2 0.04 0.05 -0.21 -0.04 2.03 1.87 1i2dA1 PRO 476 HG3 -0.06 0.06 -0.05 -0.04 2.03 1.93 1i2dA1 PRO 476 HD2 -0.58 0.50 0.11 -0.04 3.68 3.67 1i2dA1 PRO 476 HD3 -0.46 0.03 -0.16 -0.04 3.65 3.02 1i2dA1 ILE 477 H 0.07 0.07 0.15 -0.55 8.25 7.98 1i2dA1 ILE 477 HA 0.07 0.21 0.54 -0.75 4.18 4.24 1i2dA1 ILE 477 HB 0.08 -0.08 0.18 -0.04 1.89 2.03 1i2dA1 ILE 477 HG12 0.03 0.04 -0.01 -0.04 1.49 1.51 1i2dA1 ILE 477 HG13 0.05 -0.06 0.09 -0.04 1.21 1.25 1i2dA1 ILE 477 HG23 0.07 0.06 -0.14 -0.04 0.93 0.88 1i2dA1 ILE 477 HD13 -0.08 -0.00 0.07 -0.04 0.88 0.83 1i2dA1 ALA 478 H 0.12 -0.01 0.01 -0.55 8.40 7.97 1i2dA1 ALA 478 HA 0.16 -0.05 0.26 -0.75 4.34 3.96 1i2dA1 ALA 478 HB3 0.32 0.07 -0.10 -0.04 1.41 1.66 1i2dA1 PRO 479 HA -0.49 0.17 0.36 -0.51 4.44 3.97 1i2dA1 PRO 479 HB2 -0.82 -0.01 -0.02 -0.04 2.28 1.39 1i2dA1 PRO 479 HB3 -0.23 0.20 0.15 -0.04 2.02 2.11 1i2dA1 PRO 479 HG2 -0.00 0.07 0.07 -0.04 2.03 2.13 1i2dA1 PRO 479 HG3 0.02 0.02 0.01 -0.04 2.03 2.04 1i2dA1 PRO 479 HD2 0.12 0.05 0.14 -0.04 3.68 3.95 1i2dA1 PRO 479 HD3 0.10 -0.10 0.18 -0.04 3.65 3.79 1i2dA1 TYR 480 H 0.08 0.07 -0.14 -0.55 8.29 7.76 1i2dA1 TYR 480 HA -0.12 0.25 1.10 -0.75 4.56 5.04 1i2dA1 TYR 480 HB2 0.01 -0.06 0.11 -0.04 3.06 3.08 1i2dA1 TYR 480 HB3 -0.04 -0.03 0.04 -0.04 2.98 2.91 1i2dA1 TYR 480 HD2 -0.02 -0.00 0.01 -0.04 7.15 7.10 1i2dA1 TYR 480 HE2 0.01 0.05 -0.00 -0.04 6.85 6.86 1i2dA1 GLU 481 H -0.02 0.24 0.16 -0.55 8.60 8.43 1i2dA1 GLU 481 HA -0.03 0.11 0.25 -0.75 4.29 3.87 1i2dA1 GLU 481 HB2 -0.05 0.10 0.08 -0.04 2.09 2.18 1i2dA1 GLU 481 HB3 -0.01 0.00 0.01 -0.04 1.99 1.96 1i2dA1 GLU 481 HG2 -0.02 0.05 -0.02 -0.04 2.34 2.31 1i2dA1 GLU 481 HG3 -0.02 -0.04 0.01 -0.04 2.34 2.25 1i2dA1 GLU 482 H 0.07 0.03 -0.38 -0.55 8.60 7.77 1i2dA1 GLU 482 HA 0.04 0.14 0.34 -0.75 4.29 4.05 1i2dA1 GLU 482 HB2 -0.03 -0.03 0.06 -0.04 2.09 2.06 1i2dA1 GLU 482 HB3 -0.05 -0.01 -0.01 -0.04 1.99 1.88 1i2dA1 GLU 482 HG2 0.03 0.03 0.03 -0.04 2.34 2.39 1i2dA1 GLU 482 HG3 -0.05 0.03 0.00 -0.04 2.34 2.29 1i2dA1 SER 483 H 0.19 0.13 -0.13 -0.55 8.46 8.10 1i2dA1 SER 483 HA 0.10 0.10 0.37 -0.75 4.49 4.31 1i2dA1 SER 483 HB2 0.13 0.06 0.04 -0.04 3.95 4.14 1i2dA1 SER 483 HB3 -0.00 0.03 0.03 -0.04 3.93 3.94 1i2dA1 ARG 484 H 0.04 0.34 -0.25 -0.55 8.46 8.04 1i2dA1 ARG 484 HA -0.22 0.03 0.30 -0.75 4.34 3.70 1i2dA1 ARG 484 HB2 -0.04 0.06 0.02 -0.04 1.90 1.89 1i2dA1 ARG 484 HB3 -0.10 0.01 -0.06 -0.04 1.80 1.61 1i2dA1 ARG 484 HG2 0.05 -0.06 -0.10 -0.04 1.67 1.52 1i2dA1 ARG 484 HG3 0.02 0.09 -0.20 -0.04 1.67 1.53 1i2dA1 ARG 484 HD2 0.06 -0.03 -0.11 -0.04 3.22 3.10 1i2dA1 ARG 484 HD3 0.07 0.21 -0.09 -0.04 3.22 3.37 1i2dA1 LYS 485 H -0.02 0.59 -0.14 -0.55 8.42 8.31 1i2dA1 LYS 485 HA -0.16 0.05 0.47 -0.75 4.32 3.93 1i2dA1 LYS 485 HB2 -0.04 -0.02 0.09 -0.04 1.87 1.86 1i2dA1 LYS 485 HB3 -0.00 0.07 0.11 -0.04 1.79 1.92 1i2dA1 LYS 485 HG2 -0.09 -0.00 -0.09 -0.04 1.46 1.24 1i2dA1 LYS 485 HG3 -0.07 -0.00 0.02 -0.04 1.46 1.36 1i2dA1 LYS 485 HD2 -0.02 -0.04 -0.03 -0.04 1.69 1.56 1i2dA1 LYS 485 HD3 -0.01 0.01 -0.07 -0.04 1.68 1.56 1i2dA1 LYS 485 HE2 -0.04 0.00 -0.02 -0.04 2.99 2.89 1i2dA1 LYS 485 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.88 1i2dA1 PHE 486 H 0.13 0.45 -0.22 -0.55 8.34 8.14 1i2dA1 PHE 486 HA -0.07 0.02 0.37 -0.75 4.62 4.19 1i2dA1 PHE 486 HB2 0.03 -0.01 0.10 -0.04 3.15 3.23 1i2dA1 PHE 486 HB3 -0.08 0.14 0.20 -0.04 3.06 3.27 1i2dA1 PHE 486 HD2 -0.03 0.02 -0.17 -0.04 7.28 7.05 1i2dA1 PHE 486 HE2 -0.01 0.03 -0.02 -0.04 7.38 7.35 1i2dA1 PHE 486 HZ -0.00 0.02 -0.03 -0.04 7.32 7.27 1i2dA1 ALA 487 H 0.05 0.65 -0.09 -0.55 8.40 8.46 1i2dA1 ALA 487 HA 0.06 -0.01 0.38 -0.75 4.34 4.01 1i2dA1 ALA 487 HB3 -0.17 0.03 0.06 -0.04 1.41 1.29 1i2dA1 ARG 488 H -0.65 0.61 -0.09 -0.55 8.46 7.78 1i2dA1 ARG 488 HA -2.11 -0.02 0.37 -0.75 4.34 1.84 1i2dA1 ARG 488 HB2 -1.09 -0.06 0.07 -0.04 1.90 0.78 1i2dA1 ARG 488 HB3 -0.49 0.08 0.15 -0.04 1.80 1.50 1i2dA1 ARG 488 HG2 -0.35 0.04 -0.22 -0.04 1.67 1.10 1i2dA1 ARG 488 HG3 -0.44 -0.01 0.03 -0.04 1.67 1.21 1i2dA1 ARG 488 HD2 -0.18 -0.02 -0.02 -0.04 3.22 2.96 1i2dA1 ARG 488 HD3 -0.11 0.02 -0.02 -0.04 3.22 3.07 1i2dA1 ASP 489 H -0.36 0.52 -0.27 -0.55 8.40 7.75 1i2dA1 ASP 489 HA -0.22 0.05 0.44 -0.75 4.63 4.14 1i2dA1 ASP 489 HB2 -0.32 0.08 0.16 -0.04 2.71 2.59 1i2dA1 ASP 489 HB3 -0.20 -0.04 0.03 -0.04 2.70 2.44 1i2dA1 ALA 490 H -0.39 0.50 -0.06 -0.55 8.40 7.90 1i2dA1 ALA 490 HA -0.19 0.04 0.43 -0.75 4.34 3.86 1i2dA1 ALA 490 HB3 -0.24 0.00 0.07 -0.04 1.41 1.20 1i2dA1 VAL 491 H -0.13 0.52 -0.02 -0.55 8.24 8.06 1i2dA1 VAL 491 HA 0.03 0.01 0.37 -0.75 4.13 3.78 1i2dA1 VAL 491 HB 0.19 0.02 0.03 -0.04 2.12 2.32 1i2dA1 VAL 491 HG13 0.23 0.02 -0.29 -0.04 0.97 0.89 1i2dA1 VAL 491 HG23 0.24 -0.01 -0.09 -0.04 0.95 1.05 1i2dA1 SER 492 H -0.13 0.43 -0.28 -0.55 8.46 7.94 1i2dA1 SER 492 HA 0.00 0.34 0.45 -0.75 4.49 4.52 1i2dA1 SER 492 HB2 -0.11 0.11 0.11 -0.04 3.95 4.02 1i2dA1 SER 492 HB3 -0.06 -0.09 0.08 -0.04 3.93 3.82 1i2dA1 GLN 493 H -0.06 0.35 -0.63 -0.55 8.47 7.59 1i2dA1 GLN 493 HA -0.02 -0.01 0.51 -0.75 4.36 4.08 1i2dA1 GLN 493 HB2 -0.04 0.25 0.15 -0.04 2.15 2.47 1i2dA1 GLN 493 HB3 -0.02 -0.10 0.06 -0.04 2.02 1.92 1i2dA1 GLN 493 HG2 -0.09 0.27 0.15 -0.04 2.40 2.70 1i2dA1 GLN 493 HG3 -0.06 -0.13 0.06 -0.04 2.39 2.22 1i2dA1 GLN 493 HE21 -0.04 -0.08 -0.04 -0.04 6.97 6.77 1i2dA1 GLN 493 HE22 -0.07 0.14 -0.05 -0.04 7.69 7.67 1i2dA1 ALA 494 H 0.00 0.55 -0.12 -0.55 8.40 8.29 1i2dA1 ALA 494 HA 0.01 0.18 0.98 -0.75 4.34 4.76 1i2dA1 ALA 494 HB3 0.00 -0.05 0.01 -0.04 1.41 1.34 1i2dA1 GLY 495 H 0.04 0.52 0.13 -0.55 8.43 8.58 1i2dA1 GLY 495 HA2 0.09 0.06 0.29 -0.51 4.01 3.95 1i2dA1 GLY 495 HA3 0.12 0.14 0.34 -0.51 4.01 4.10 1i2dA1 SER 496 H 0.23 0.29 0.16 -0.55 8.46 8.60 1i2dA1 SER 496 HA 0.00 0.08 0.54 -0.75 4.49 4.35 1i2dA1 SER 496 HB2 0.18 0.04 0.11 -0.04 3.95 4.24 1i2dA1 SER 496 HB3 -0.33 -0.04 0.01 -0.04 3.93 3.53 1i2dA1 PHE 497 H -0.11 0.24 0.22 -0.55 8.34 8.14 1i2dA1 PHE 497 HA 0.02 0.14 0.88 -0.75 4.62 4.91 1i2dA1 PHE 497 HB2 -0.05 0.07 -0.09 -0.04 3.15 3.05 1i2dA1 PHE 497 HB3 -0.12 0.00 0.16 -0.04 3.06 3.06 1i2dA1 PHE 497 HD2 -0.02 0.01 -0.23 -0.04 7.28 6.99 1i2dA1 PHE 497 HE2 -0.06 -0.06 -0.21 -0.04 7.38 7.02 1i2dA1 PHE 497 HZ -0.79 -0.06 -0.11 -0.04 7.32 6.32 1i2dA1 PHE 498 H -0.21 0.60 0.30 -0.55 8.34 8.48 1i2dA1 PHE 498 HA 0.01 0.17 0.97 -0.75 4.62 5.02 1i2dA1 PHE 498 HB2 -0.14 -0.02 0.17 -0.04 3.15 3.12 1i2dA1 PHE 498 HB3 -0.08 -0.04 -0.05 -0.04 3.06 2.85 1i2dA1 PHE 498 HD2 -0.11 0.04 -0.10 -0.04 7.28 7.07 1i2dA1 PHE 498 HE2 -0.36 0.05 -0.12 -0.04 7.38 6.91 1i2dA1 PHE 498 HZ 0.01 0.08 -0.09 -0.04 7.32 7.27 1i2dA1 LEU 499 H 0.15 0.16 0.18 -0.55 8.37 8.32 1i2dA1 LEU 499 HA 0.10 0.31 1.00 -0.75 4.35 5.01 1i2dA1 LEU 499 HB2 0.31 0.06 0.02 -0.04 1.64 1.99 1i2dA1 LEU 499 HB3 0.16 -0.14 0.24 -0.04 1.64 1.85 1i2dA1 LEU 499 HG 0.19 0.02 -0.29 -0.04 1.64 1.51 1i2dA1 LEU 499 HD13 0.28 0.04 -0.10 -0.04 0.93 1.10 1i2dA1 LEU 499 HD23 0.09 -0.02 -0.11 -0.04 0.89 0.81 1i2dA1 VAL 500 H 0.12 0.91 0.35 -0.55 8.24 9.07 1i2dA1 VAL 500 HA 0.09 0.25 0.95 -0.75 4.13 4.67 1i2dA1 VAL 500 HB 0.04 -0.01 0.10 -0.04 2.12 2.20 1i2dA1 VAL 500 HG13 0.02 -0.03 -0.31 -0.04 0.97 0.60 1i2dA1 VAL 500 HG23 0.01 0.01 -0.20 -0.04 0.95 0.73 1i2dA1 HIS 501 H 0.18 0.67 0.32 -0.55 8.41 9.04 1i2dA1 HIS 501 HA 0.10 0.22 0.82 -0.75 4.63 5.01 1i2dA1 HIS 501 HB2 0.09 -0.02 0.07 -0.04 3.26 3.36 1i2dA1 HIS 501 HB3 0.07 -0.03 0.27 -0.04 3.20 3.46 1i2dA1 HIS 501 HD2 0.10 0.27 -0.12 -0.04 6.97 7.17 1i2dA1 HIS 501 HE1 0.10 0.01 0.00 -0.04 7.75 7.82 1i2dA1 VAL 502 H 0.12 0.66 0.27 -0.55 8.24 8.74 1i2dA1 VAL 502 HA -0.07 0.04 0.56 -0.75 4.13 3.90 1i2dA1 VAL 502 HB 0.01 0.01 0.13 -0.04 2.12 2.22 1i2dA1 VAL 502 HG13 -0.03 -0.10 -0.16 -0.04 0.97 0.64 1i2dA1 VAL 502 HG23 -0.02 0.00 -0.12 -0.04 0.95 0.78 1i2dA1 ALA 503 H -0.31 0.62 0.27 -0.55 8.40 8.42 1i2dA1 ALA 503 HA -0.40 0.10 0.50 -0.75 4.34 3.78 1i2dA1 ALA 503 HB3 -0.46 0.02 0.11 -0.04 1.41 1.03 1i2dA1 THR 504 H -0.06 0.11 -0.55 -0.55 8.28 7.23 1i2dA1 THR 504 HA -0.07 -0.04 0.53 -0.75 4.39 4.05 1i2dA1 THR 504 HB 0.02 -0.02 0.18 -0.04 4.32 4.46 1i2dA1 THR 504 HG23 -0.19 0.02 -0.10 -0.04 1.22 0.92 1i2dA1 PRO 505 HA 0.05 0.09 0.51 -0.51 4.44 4.58 1i2dA1 PRO 505 HB2 0.02 -0.13 0.13 -0.04 2.28 2.25 1i2dA1 PRO 505 HB3 0.01 0.06 0.13 -0.04 2.02 2.18 1i2dA1 PRO 505 HG2 0.01 0.05 0.12 -0.04 2.03 2.17 1i2dA1 PRO 505 HG3 0.02 0.17 0.15 -0.04 2.03 2.33 1i2dA1 PRO 505 HD2 -0.06 0.01 0.25 -0.04 3.68 3.84 1i2dA1 PRO 505 HD3 -0.04 0.18 0.36 -0.04 3.65 4.10 1i2dA1 LEU 506 H -0.10 0.22 0.19 -0.55 8.37 8.13 1i2dA1 LEU 506 HA -0.41 0.06 0.30 -0.75 4.35 3.54 1i2dA1 LEU 506 HB2 -0.71 0.04 0.17 -0.04 1.64 1.10 1i2dA1 LEU 506 HB3 -0.21 0.01 0.13 -0.04 1.64 1.53 1i2dA1 LEU 506 HG -0.21 -0.01 -0.15 -0.04 1.64 1.23 1i2dA1 LEU 506 HD13 -0.53 -0.02 0.04 -0.04 0.93 0.38 1i2dA1 LEU 506 HD23 -0.12 0.04 0.04 -0.04 0.89 0.81 1i2dA1 GLU 507 H -0.08 0.08 -0.24 -0.55 8.60 7.82 1i2dA1 GLU 507 HA -0.12 0.09 0.35 -0.75 4.29 3.86 1i2dA1 GLU 507 HB2 -0.03 -0.03 0.06 -0.04 2.09 2.05 1i2dA1 GLU 507 HB3 -0.06 0.07 0.02 -0.04 1.99 1.98 1i2dA1 GLU 507 HG2 -0.03 0.07 0.03 -0.04 2.34 2.37 1i2dA1 GLU 507 HG3 -0.05 0.04 0.03 -0.04 2.34 2.32 1i2dA1 HIS 508 H 0.04 0.11 -0.14 -0.55 8.41 7.88 1i2dA1 HIS 508 HA -0.10 0.06 0.31 -0.75 4.63 4.15 1i2dA1 HIS 508 HB2 -0.07 -0.04 0.10 -0.04 3.26 3.22 1i2dA1 HIS 508 HB3 -0.05 0.11 0.08 -0.04 3.20 3.29 1i2dA1 HIS 508 HD2 -0.06 0.03 -0.49 -0.04 6.97 6.40 1i2dA1 HIS 508 HE1 -0.26 0.12 0.02 -0.04 7.75 7.58 1i2dA1 CYS 509 H 0.00 0.37 -0.28 -0.55 8.50 8.04 1i2dA1 CYS 509 HA 0.10 0.12 0.29 -0.75 4.58 4.33 1i2dA1 CYS 509 HB2 -0.17 0.04 0.01 -0.04 2.97 2.81 1i2dA1 CYS 509 HB3 0.10 0.09 -0.15 -0.04 2.97 2.97 1i2dA1 GLU 510 H -0.37 0.68 -0.09 -0.55 8.60 8.28 1i2dA1 GLU 510 HA -1.14 -0.11 0.41 -0.75 4.29 2.70 1i2dA1 GLU 510 HB2 -0.62 0.04 0.12 -0.04 2.09 1.59 1i2dA1 GLU 510 HB3 -0.30 0.08 0.14 -0.04 1.99 1.87 1i2dA1 GLU 510 HG2 -0.20 0.02 -0.13 -0.04 2.34 1.99 1i2dA1 GLU 510 HG3 -0.42 -0.17 0.04 -0.04 2.34 1.75 1i2dA1 GLN 511 H -0.19 0.79 -0.04 -0.55 8.47 8.48 1i2dA1 GLN 511 HA -0.12 0.03 0.45 -0.75 4.36 3.96 1i2dA1 GLN 511 HB2 -0.16 0.07 0.08 -0.04 2.15 2.09 1i2dA1 GLN 511 HB3 -0.14 -0.04 0.05 -0.04 2.02 1.85 1i2dA1 GLN 511 HG2 -0.09 -0.02 0.03 -0.04 2.40 2.28 1i2dA1 GLN 511 HG3 -0.12 -0.04 0.02 -0.04 2.39 2.21 1i2dA1 GLN 511 HE21 -0.07 -0.05 -0.05 -0.04 6.97 6.77 1i2dA1 GLN 511 HE22 -0.08 -0.01 -0.00 -0.04 7.69 7.55 1i2dA1 SER 512 H -0.11 0.39 -0.42 -0.55 8.46 7.77 1i2dA1 SER 512 HA -0.07 0.24 0.99 -0.75 4.49 4.89 1i2dA1 SER 512 HB2 -0.01 -0.12 0.15 -0.04 3.95 3.93 1i2dA1 SER 512 HB3 -0.15 -0.01 -0.01 -0.04 3.93 3.72 1i2dA1 ASP 513 H -0.06 0.38 -0.16 -0.55 8.40 8.01 1i2dA1 ASP 513 HA 0.08 -0.05 0.57 -0.75 4.63 4.47 1i2dA1 ASP 513 HB2 0.19 0.13 0.17 -0.04 2.71 3.16 1i2dA1 ASP 513 HB3 0.04 0.23 0.27 -0.04 2.70 3.20 1i2dA1 LYS 514 H 0.05 0.17 0.30 -0.55 8.42 8.39 1i2dA1 LYS 514 HA 0.01 0.23 0.63 -0.75 4.32 4.43 1i2dA1 LYS 514 HB2 0.03 -0.05 0.11 -0.04 1.87 1.91 1i2dA1 LYS 514 HB3 0.01 0.03 0.19 -0.04 1.79 1.98 1i2dA1 LYS 514 HG2 0.01 0.07 -0.01 -0.04 1.46 1.48 1i2dA1 LYS 514 HG3 0.03 0.08 0.15 -0.04 1.46 1.68 1i2dA1 LYS 514 HD2 0.02 -0.04 0.05 -0.04 1.69 1.68 1i2dA1 LYS 514 HD3 0.01 0.02 0.04 -0.04 1.68 1.70 1i2dA1 LYS 514 HE2 0.04 -0.06 0.04 -0.04 2.99 2.97 1i2dA1 LYS 514 HE3 0.02 -0.01 0.03 -0.04 2.99 2.99 1i2dA1 ARG 515 H 0.04 -0.06 -0.30 -0.55 8.46 7.59 1i2dA1 ARG 515 HA 0.01 0.37 0.94 -0.75 4.34 4.91 1i2dA1 ARG 515 HB2 0.03 -0.14 -0.01 -0.04 1.90 1.73 1i2dA1 ARG 515 HB3 0.01 0.10 0.12 -0.04 1.80 1.99 1i2dA1 ARG 515 HG2 0.03 0.12 -0.07 -0.04 1.67 1.70 1i2dA1 ARG 515 HG3 0.04 -0.13 -0.11 -0.04 1.67 1.44 1i2dA1 ARG 515 HD2 0.06 -0.09 0.00 -0.04 3.22 3.16 1i2dA1 ARG 515 HD3 0.04 0.05 -0.00 -0.04 3.22 3.26 1i2dA1 GLY 516 H 0.01 0.30 -0.26 -0.55 8.43 7.94 1i2dA1 GLY 516 HA2 -0.00 0.03 0.29 -0.51 4.01 3.82 1i2dA1 GLY 516 HA3 -0.01 0.16 0.28 -0.51 4.01 3.93 1i2dA1 ILE 517 H 0.00 -0.02 -0.31 -0.55 8.25 7.38 1i2dA1 ILE 517 HA -0.13 0.26 0.70 -0.75 4.18 4.26 1i2dA1 ILE 517 HB -0.08 -0.10 0.05 -0.04 1.89 1.71 1i2dA1 ILE 517 HG12 -0.04 0.08 -0.02 -0.04 1.49 1.46 1i2dA1 ILE 517 HG13 -0.02 0.18 -0.17 -0.04 1.21 1.16 1i2dA1 ILE 517 HG23 -0.31 0.01 -0.12 -0.04 0.93 0.48 1i2dA1 ILE 517 HD13 0.03 -0.01 -0.02 -0.04 0.88 0.83 1i2dA1 TYR 518 H 0.07 0.08 0.05 -0.55 8.29 7.93 1i2dA1 TYR 518 HA -0.50 0.09 0.35 -0.75 4.56 3.75 1i2dA1 TYR 518 HB2 -0.10 0.02 0.15 -0.04 3.06 3.09 1i2dA1 TYR 518 HB3 -0.12 0.09 0.01 -0.04 2.98 2.93 1i2dA1 TYR 518 HD2 -0.03 -0.05 0.01 -0.04 7.15 7.04 1i2dA1 TYR 518 HE2 0.11 0.04 -0.14 -0.04 6.85 6.81 1i2dA1 ALA 519 H -0.01 -0.06 -0.53 -0.55 8.40 7.26 1i2dA1 ALA 519 HA -0.02 0.10 0.31 -0.75 4.34 3.97 1i2dA1 ALA 519 HB3 -0.03 0.07 0.01 -0.04 1.41 1.42 1i2dA1 ALA 520 H -0.09 0.39 -0.23 -0.55 8.40 7.93 1i2dA1 ALA 520 HA -0.05 0.05 0.33 -0.75 4.34 3.92 1i2dA1 ALA 520 HB3 -0.08 0.03 0.08 -0.04 1.41 1.41 1i2dA1 ALA 521 H -0.23 0.42 -0.46 -0.55 8.40 7.59 1i2dA1 ALA 521 HA -0.11 0.02 0.47 -0.75 4.34 3.97 1i2dA1 ALA 521 HB3 -0.38 0.01 0.10 -0.04 1.41 1.10 1i2dA1 ARG 522 H -0.07 0.60 -0.03 -0.55 8.46 8.40 1i2dA1 ARG 522 HA -0.01 0.00 0.39 -0.75 4.34 3.97 1i2dA1 ARG 522 HB2 -0.02 0.13 0.21 -0.04 1.90 2.18 1i2dA1 ARG 522 HB3 -0.01 -0.04 0.06 -0.04 1.80 1.77 1i2dA1 ARG 522 HG2 0.02 0.03 0.05 -0.04 1.67 1.73 1i2dA1 ARG 522 HG3 0.00 -0.05 0.00 -0.04 1.67 1.58 1i2dA1 ARG 522 HD2 0.01 -0.00 0.06 -0.04 3.22 3.24 1i2dA1 ARG 522 HD3 0.01 0.01 0.07 -0.04 3.22 3.27 1i2dA1 ARG 523 H -0.04 0.31 -0.39 -0.55 8.46 7.79 1i2dA1 ARG 523 HA -0.01 0.28 1.14 -0.75 4.34 4.99 1i2dA1 ARG 523 HB2 -0.01 -0.02 0.17 -0.04 1.90 2.00 1i2dA1 ARG 523 HB3 -0.02 -0.02 -0.03 -0.04 1.80 1.70 1i2dA1 ARG 523 HG2 -0.03 0.10 -0.00 -0.04 1.67 1.70 1i2dA1 ARG 523 HG3 -0.02 -0.04 0.04 -0.04 1.67 1.61 1i2dA1 ARG 523 HD2 -0.02 0.00 0.02 -0.04 3.22 3.18 1i2dA1 ARG 523 HD3 -0.02 -0.01 -0.03 -0.04 3.22 3.12 1i2dA1 GLY 524 H -0.01 0.50 -0.54 -0.55 8.43 7.84 1i2dA1 GLY 524 HA2 -0.00 0.02 0.28 -0.51 4.01 3.80 1i2dA1 GLY 524 HA3 -0.00 -0.01 0.26 -0.51 4.01 3.74 1i2dA1 GLU 525 H -0.03 0.49 -0.34 -0.55 8.60 8.17 1i2dA1 GLU 525 HA -0.01 0.08 0.54 -0.75 4.29 4.14 1i2dA1 GLU 525 HB2 -0.04 -0.05 0.06 -0.04 2.09 2.02 1i2dA1 GLU 525 HB3 -0.02 -0.06 0.07 -0.04 1.99 1.94 1i2dA1 GLU 525 HG2 -0.01 -0.02 0.04 -0.04 2.34 2.31 1i2dA1 GLU 525 HG3 -0.02 0.19 0.00 -0.04 2.34 2.47 1i2dA1 ILE 526 H -0.04 0.26 -0.33 -0.55 8.25 7.59 1i2dA1 ILE 526 HA -0.01 0.16 0.82 -0.75 4.18 4.40 1i2dA1 ILE 526 HB -0.10 -0.08 -0.05 -0.04 1.89 1.62 1i2dA1 ILE 526 HG12 -0.04 0.06 -0.09 -0.04 1.49 1.39 1i2dA1 ILE 526 HG13 -0.06 -0.02 -0.45 -0.04 1.21 0.64 1i2dA1 ILE 526 HG23 0.06 -0.02 -0.19 -0.04 0.93 0.74 1i2dA1 ILE 526 HD13 -0.13 -0.00 -0.06 -0.04 0.88 0.65 1i2dA1 LYS 527 H 0.02 0.18 0.02 -0.55 8.42 8.08 1i2dA1 LYS 527 HA 0.04 0.11 0.45 -0.75 4.32 4.16 1i2dA1 GLY 528 H 0.06 0.18 0.16 -0.55 8.43 8.28 1i2dA1 GLY 528 HA2 0.08 -0.03 0.35 -0.51 4.01 3.89 1i2dA1 GLY 528 HA3 0.08 0.06 0.32 -0.51 4.01 3.95 1i2dA1 PHE 529 H 0.17 0.24 -0.21 -0.55 8.34 7.98 1i2dA1 PHE 529 HA -0.10 0.11 0.57 -0.75 4.62 4.45 1i2dA1 PHE 529 HB2 -0.11 0.16 -0.02 -0.04 3.15 3.13 1i2dA1 PHE 529 HB3 -0.07 -0.05 0.08 -0.04 3.06 2.98 1i2dA1 PHE 529 HD2 -0.19 0.02 -0.15 -0.04 7.28 6.92 1i2dA1 PHE 529 HE2 -0.60 0.01 -0.04 -0.04 7.38 6.71 1i2dA1 PHE 529 HZ -0.49 -0.10 -0.05 -0.04 7.32 6.64 1i2dA1 THR 530 H -0.53 0.13 0.21 -0.55 8.28 7.54 1i2dA1 THR 530 HA -0.00 0.14 0.22 -0.75 4.39 4.00 1i2dA1 THR 530 HB -0.28 -0.11 0.09 -0.04 4.32 3.98 1i2dA1 THR 530 HG23 0.11 0.08 -0.16 -0.04 1.22 1.21 1i2dA1 GLY 531 H 0.19 0.51 0.02 -0.55 8.43 8.60 1i2dA1 GLY 531 HA2 0.31 -0.02 0.34 -0.51 4.01 4.13 1i2dA1 GLY 531 HA3 0.25 0.05 0.62 -0.51 4.01 4.43 1i2dA1 VAL 532 H 0.24 0.46 -0.46 -0.55 8.24 7.94 1i2dA1 VAL 532 HA 0.12 0.13 0.75 -0.75 4.13 4.37 1i2dA1 VAL 532 HB 0.22 -0.03 0.08 -0.04 2.12 2.34 1i2dA1 VAL 532 HG13 0.06 -0.00 -0.19 -0.04 0.97 0.80 1i2dA1 VAL 532 HG23 0.16 -0.01 -0.09 -0.04 0.95 0.97 1i2dA1 ASP 533 H 0.14 0.44 0.03 -0.55 8.40 8.47 1i2dA1 ASP 533 HA 0.08 0.23 0.82 -0.75 4.63 4.99 1i2dA1 ASP 533 HB2 0.09 -0.33 0.13 -0.04 2.71 2.57 1i2dA1 ASP 533 HB3 0.07 0.03 0.05 -0.04 2.70 2.81 1i2dA1 ASP 534 H 0.08 -0.02 -0.40 -0.55 8.40 7.52 1i2dA1 ASP 534 HA 0.09 0.06 0.32 -0.75 4.63 4.34 1i2dA1 ASP 534 HB2 0.04 0.09 -0.14 -0.04 2.71 2.66 1i2dA1 ASP 534 HB3 0.03 0.05 -0.03 -0.04 2.70 2.71 1i2dA1 PRO 535 HA 0.07 0.19 0.56 -0.51 4.44 4.75 1i2dA1 PRO 535 HB2 -0.04 -0.01 0.00 -0.04 2.28 2.19 1i2dA1 PRO 535 HB3 0.04 0.10 0.07 -0.04 2.02 2.19 1i2dA1 PRO 535 HG2 -0.17 -0.04 -0.04 -0.04 2.03 1.74 1i2dA1 PRO 535 HG3 0.13 0.06 0.05 -0.04 2.03 2.22 1i2dA1 PRO 535 HD2 0.10 0.03 0.19 -0.04 3.68 3.97 1i2dA1 PRO 535 HD3 0.10 0.18 0.18 -0.04 3.65 4.06 1i2dA1 TYR 536 H 0.05 0.26 0.01 -0.55 8.29 8.06 1i2dA1 TYR 536 HA -0.26 0.09 0.65 -0.75 4.56 4.29 1i2dA1 TYR 536 HB2 -0.21 -0.02 -0.10 -0.04 3.06 2.69 1i2dA1 TYR 536 HB3 -0.14 -0.01 0.10 -0.04 2.98 2.88 1i2dA1 TYR 536 HD2 -0.23 -0.08 -0.16 -0.04 7.15 6.64 1i2dA1 TYR 536 HE2 -0.15 0.09 -0.23 -0.04 6.85 6.52 1i2dA1 GLU 537 H -0.55 0.47 0.12 -0.55 8.60 8.10 1i2dA1 GLU 537 HA -0.16 0.01 0.59 -0.75 4.29 3.97 1i2dA1 GLU 537 HB2 -0.26 0.08 0.40 -0.04 2.09 2.26 1i2dA1 GLU 537 HB3 -0.14 0.04 0.08 -0.04 1.99 1.93 1i2dA1 GLU 537 HG2 -0.05 0.07 0.06 -0.04 2.34 2.38 1i2dA1 GLU 537 HG3 -0.15 -0.04 0.02 -0.04 2.34 2.13 1i2dA1 THR 538 H -0.07 0.11 0.24 -0.55 8.28 8.02 1i2dA1 THR 538 HA -0.08 0.08 0.40 -0.75 4.39 4.04 1i2dA1 THR 538 HB 0.03 -0.06 0.13 -0.04 4.32 4.37 1i2dA1 THR 538 HG23 0.07 0.03 -0.16 -0.04 1.22 1.12 1i2dA1 PRO 539 HA -0.11 -0.04 0.41 -0.51 4.44 4.19 1i2dA1 PRO 539 HB2 -0.19 -0.00 -0.01 -0.04 2.28 2.04 1i2dA1 PRO 539 HB3 -0.07 -0.01 -0.06 -0.04 2.02 1.85 1i2dA1 PRO 539 HG2 -0.34 0.01 -0.01 -0.04 2.03 1.65 1i2dA1 PRO 539 HG3 -0.18 0.09 -0.01 -0.04 2.03 1.88 1i2dA1 PRO 539 HD2 -1.04 0.05 0.15 -0.04 3.68 2.79 1i2dA1 PRO 539 HD3 -0.31 0.22 0.16 -0.04 3.65 3.67 1i2dA1 GLU 540 H -0.03 0.04 0.13 -0.55 8.60 8.20 1i2dA1 GLU 540 HA 0.01 0.19 0.68 -0.75 4.29 4.41 1i2dA1 LYS 541 H 0.01 0.04 -0.03 -0.55 8.42 7.89 1i2dA1 LYS 541 HA 0.04 0.28 0.95 -0.75 4.32 4.83 1i2dA1 ALA 542 H 0.07 0.17 -0.19 -0.55 8.40 7.90 1i2dA1 ALA 542 HA 0.09 0.07 0.57 -0.75 4.34 4.32 1i2dA1 ALA 542 HB3 0.12 0.03 -0.04 -0.04 1.41 1.47 1i2dA1 ASP 543 H 0.12 0.38 0.36 -0.55 8.40 8.71 1i2dA1 ASP 543 HA 0.10 0.13 0.57 -0.75 4.63 4.67 1i2dA1 ASP 543 HB2 0.19 0.01 0.10 -0.04 2.71 2.97 1i2dA1 ASP 543 HB3 0.22 0.04 0.10 -0.04 2.70 3.02 1i2dA1 LEU 544 H 0.10 0.24 0.02 -0.55 8.37 8.18 1i2dA1 LEU 544 HA 0.05 0.14 0.60 -0.75 4.35 4.38 1i2dA1 LEU 544 HB2 0.03 0.11 -0.44 -0.04 1.64 1.30 1i2dA1 LEU 544 HB3 0.03 -0.12 -0.06 -0.04 1.64 1.45 1i2dA1 LEU 544 HG 0.01 -0.03 -0.20 -0.04 1.64 1.38 1i2dA1 LEU 544 HD13 -0.00 0.03 -0.00 -0.04 0.93 0.91 1i2dA1 LEU 544 HD23 -0.04 -0.02 -0.22 -0.04 0.89 0.56 1i2dA1 VAL 545 H 0.04 0.30 0.13 -0.55 8.24 8.16 1i2dA1 VAL 545 HA 0.05 0.22 1.03 -0.75 4.13 4.68 1i2dA1 VAL 545 HB 0.04 0.01 0.12 -0.04 2.12 2.24 1i2dA1 VAL 545 HG13 -0.00 0.00 0.01 -0.04 0.97 0.94 1i2dA1 VAL 545 HG23 0.12 0.01 -0.13 -0.04 0.95 0.91 1i2dA1 VAL 546 H -0.05 0.58 0.34 -0.55 8.24 8.57 1i2dA1 VAL 546 HA -0.01 0.22 0.79 -0.75 4.13 4.38 1i2dA1 VAL 546 HB -0.01 -0.07 -0.01 -0.04 2.12 1.99 1i2dA1 VAL 546 HG13 -0.01 0.03 -0.29 -0.04 0.97 0.66 1i2dA1 VAL 546 HG23 -0.03 -0.01 -0.24 -0.04 0.95 0.64 1i2dA1 ASP 547 H 0.00 0.26 0.06 -0.55 8.40 8.18 1i2dA1 ASP 547 HA -0.03 0.08 0.74 -0.75 4.63 4.67 1i2dA1 ASP 547 HB2 -0.03 0.18 -0.30 -0.04 2.71 2.51 1i2dA1 ASP 547 HB3 -0.01 -0.00 0.11 -0.04 2.70 2.76 1i2dA1 PHE 548 H 0.08 0.23 0.12 -0.55 8.34 8.22 1i2dA1 PHE 548 HA -0.06 0.24 0.43 -0.75 4.62 4.47 1i2dA1 PHE 548 HB2 -0.08 -0.02 0.15 -0.04 3.15 3.15 1i2dA1 PHE 548 HB3 -0.20 0.06 0.05 -0.04 3.06 2.93 1i2dA1 PHE 548 HD2 -0.03 0.14 -0.03 -0.04 7.28 7.32 1i2dA1 PHE 548 HE2 0.03 -0.07 0.03 -0.04 7.38 7.33 1i2dA1 PHE 548 HZ 0.03 0.02 0.02 -0.04 7.32 7.35 1i2dA1 SER 549 H -0.10 -0.14 -0.57 -0.55 8.46 7.11 1i2dA1 SER 549 HA -0.22 0.15 0.55 -0.75 4.49 4.23 1i2dA1 SER 549 HB2 -0.06 -0.05 0.04 -0.04 3.95 3.83 1i2dA1 SER 549 HB3 0.01 0.07 -0.02 -0.04 3.93 3.95 1i2dA1 LYS 550 H -0.01 0.00 -0.08 -0.55 8.42 7.78 1i2dA1 LYS 550 HA -0.00 0.23 0.87 -0.75 4.32 4.67 1i2dA1 LYS 550 HB2 0.00 -0.03 0.07 -0.04 1.87 1.87 1i2dA1 LYS 550 HB3 0.01 0.03 0.05 -0.04 1.79 1.85 1i2dA1 LYS 550 HG2 0.00 0.07 -0.07 -0.04 1.46 1.43 1i2dA1 LYS 550 HG3 -0.01 -0.16 -0.23 -0.04 1.46 1.02 1i2dA1 LYS 550 HD2 -0.00 -0.05 -0.03 -0.04 1.69 1.57 1i2dA1 LYS 550 HD3 0.00 0.02 -0.02 -0.04 1.68 1.65 1i2dA1 LYS 550 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 1i2dA1 LYS 550 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1i2dA1 GLN 551 H 0.05 0.67 0.24 -0.55 8.47 8.88 1i2dA1 GLN 551 HA 0.04 0.23 0.93 -0.75 4.36 4.81 1i2dA1 GLN 551 HB2 0.06 -0.09 -0.09 -0.04 2.15 1.99 1i2dA1 GLN 551 HB3 0.05 -0.05 0.03 -0.04 2.02 2.01 1i2dA1 GLN 551 HG2 0.03 0.10 -0.09 -0.04 2.40 2.40 1i2dA1 GLN 551 HG3 0.02 -0.09 -0.19 -0.04 2.39 2.09 1i2dA1 GLN 551 HE21 0.02 0.06 -0.01 -0.04 6.97 6.99 1i2dA1 GLN 551 HE22 0.03 0.05 -0.06 -0.04 7.69 7.66 1i2dA1 SER 552 H 0.07 0.12 0.12 -0.55 8.46 8.21 1i2dA1 SER 552 HA 0.25 0.33 0.84 -0.75 4.49 5.15 1i2dA1 SER 552 HB2 0.10 -0.03 0.10 -0.04 3.95 4.09 1i2dA1 SER 552 HB3 0.08 0.17 0.02 -0.04 3.93 4.16 1i2dA1 VAL 553 H 0.14 0.25 0.13 -0.55 8.24 8.22 1i2dA1 VAL 553 HA -0.11 0.05 0.31 -0.75 4.13 3.62 1i2dA1 VAL 553 HB -0.01 -0.01 0.12 -0.04 2.12 2.19 1i2dA1 VAL 553 HG13 -0.07 0.03 -0.17 -0.04 0.97 0.71 1i2dA1 VAL 553 HG23 -0.27 0.02 0.02 -0.04 0.95 0.68 1i2dA1 ARG 554 H 0.03 0.10 -0.20 -0.55 8.46 7.84 1i2dA1 ARG 554 HA 0.01 0.11 0.26 -0.75 4.34 3.97 1i2dA1 ARG 554 HB2 0.01 -0.01 0.08 -0.04 1.90 1.94 1i2dA1 ARG 554 HB3 0.01 0.01 0.01 -0.04 1.80 1.78 1i2dA1 ARG 554 HG2 -0.01 0.03 -0.06 -0.04 1.67 1.59 1i2dA1 ARG 554 HG3 0.00 0.02 0.03 -0.04 1.67 1.69 1i2dA1 ARG 554 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.14 1i2dA1 ARG 554 HD3 -0.02 0.05 -0.03 -0.04 3.22 3.19 1i2dA1 SER 555 H 0.03 0.12 -0.26 -0.55 8.46 7.80 1i2dA1 SER 555 HA 0.07 0.18 0.58 -0.75 4.49 4.57 1i2dA1 SER 555 HB2 0.06 0.06 0.05 -0.04 3.95 4.08 1i2dA1 SER 555 HB3 0.01 0.04 0.03 -0.04 3.93 3.97 1i2dA1 ILE 556 H 0.02 0.56 -0.13 -0.55 8.25 8.16 1i2dA1 ILE 556 HA 0.01 0.05 0.43 -0.75 4.18 3.92 1i2dA1 ILE 556 HB -0.03 0.08 0.07 -0.04 1.89 1.96 1i2dA1 ILE 556 HG12 -0.00 -0.04 -0.10 -0.04 1.49 1.31 1i2dA1 ILE 556 HG13 0.02 0.01 -0.18 -0.04 1.21 1.02 1i2dA1 ILE 556 HG23 -0.04 -0.00 -0.23 -0.04 0.93 0.61 1i2dA1 ILE 556 HD13 -0.01 -0.03 -0.38 -0.04 0.88 0.43 1i2dA1 VAL 557 H -0.00 0.70 -0.10 -0.55 8.24 8.29 1i2dA1 VAL 557 HA -0.03 -0.01 0.28 -0.75 4.13 3.62 1i2dA1 VAL 557 HB 0.01 0.16 0.08 -0.04 2.12 2.34 1i2dA1 VAL 557 HG13 0.00 0.01 -0.21 -0.04 0.97 0.73 1i2dA1 VAL 557 HG23 -0.03 -0.01 -0.07 -0.04 0.95 0.79 1i2dA1 HIS 558 H 0.11 0.30 -0.31 -0.55 8.41 7.96 1i2dA1 HIS 558 HA -0.03 0.04 0.37 -0.75 4.63 4.27 1i2dA1 HIS 558 HB2 -0.01 0.04 0.11 -0.04 3.26 3.35 1i2dA1 HIS 558 HB3 -0.01 0.03 0.17 -0.04 3.20 3.34 1i2dA1 HIS 558 HD2 -0.01 -0.01 -0.10 -0.04 6.97 6.81 1i2dA1 HIS 558 HE1 -0.01 0.03 -0.02 -0.04 7.75 7.71 1i2dA1 GLU 559 H 0.02 0.43 -0.40 -0.55 8.60 8.09 1i2dA1 GLU 559 HA -0.16 0.06 0.47 -0.75 4.29 3.91 1i2dA1 GLU 559 HB2 0.00 0.01 0.10 -0.04 2.09 2.17 1i2dA1 GLU 559 HB3 -0.02 0.03 0.14 -0.04 1.99 2.10 1i2dA1 GLU 559 HG2 -0.04 -0.01 -0.18 -0.04 2.34 2.07 1i2dA1 GLU 559 HG3 -0.05 0.00 0.05 -0.04 2.34 2.30 1i2dA1 ILE 560 H -0.07 0.49 -0.10 -0.55 8.25 8.03 1i2dA1 ILE 560 HA -0.15 0.02 0.35 -0.75 4.18 3.65 1i2dA1 ILE 560 HB -0.09 0.10 0.12 -0.04 1.89 1.99 1i2dA1 ILE 560 HG12 -0.08 -0.03 -0.08 -0.04 1.49 1.26 1i2dA1 ILE 560 HG13 -0.06 0.17 -0.02 -0.04 1.21 1.26 1i2dA1 ILE 560 HG23 -0.17 -0.00 -0.16 -0.04 0.93 0.55 1i2dA1 ILE 560 HD13 -0.05 -0.03 -0.15 -0.04 0.88 0.60 1i2dA1 ILE 561 H -0.11 0.60 -0.11 -0.55 8.25 8.09 1i2dA1 ILE 561 HA -0.14 0.01 0.26 -0.75 4.18 3.56 1i2dA1 ILE 561 HB -0.09 0.08 0.10 -0.04 1.89 1.93 1i2dA1 ILE 561 HG12 -0.04 0.05 0.02 -0.04 1.49 1.48 1i2dA1 ILE 561 HG13 -0.01 -0.02 -0.06 -0.04 1.21 1.09 1i2dA1 ILE 561 HG23 -0.05 0.00 -0.19 -0.04 0.93 0.66 1i2dA1 ILE 561 HD13 -0.04 -0.00 -0.07 -0.04 0.88 0.73 1i2dA1 LEU 562 H -0.24 0.46 -0.34 -0.55 8.37 7.70 1i2dA1 LEU 562 HA -0.14 0.00 0.39 -0.75 4.35 3.85 1i2dA1 LEU 562 HB2 -0.22 0.16 0.16 -0.04 1.64 1.70 1i2dA1 LEU 562 HB3 -0.13 -0.05 0.01 -0.04 1.64 1.43 1i2dA1 LEU 562 HG -0.49 0.02 0.06 -0.04 1.64 1.18 1i2dA1 LEU 562 HD13 -0.36 -0.01 -0.03 -0.04 0.93 0.48 1i2dA1 LEU 562 HD23 -0.09 -0.02 0.03 -0.04 0.89 0.77 1i2dA1 VAL 563 H -0.17 0.49 -0.29 -0.55 8.24 7.72 1i2dA1 VAL 563 HA -0.08 0.02 0.48 -0.75 4.13 3.80 1i2dA1 VAL 563 HB -0.29 0.15 0.18 -0.04 2.12 2.12 1i2dA1 VAL 563 HG13 -0.19 -0.02 -0.16 -0.04 0.97 0.56 1i2dA1 VAL 563 HG23 -0.07 0.03 0.02 -0.04 0.95 0.89 1i2dA1 LEU 564 H -0.31 0.48 -0.01 -0.55 8.37 7.98 1i2dA1 LEU 564 HA -0.34 0.04 0.33 -0.75 4.35 3.63 1i2dA1 LEU 564 HB2 -0.24 0.10 0.06 -0.04 1.64 1.52 1i2dA1 LEU 564 HB3 -0.30 0.01 -0.10 -0.04 1.64 1.22 1i2dA1 LEU 564 HG -0.70 -0.02 -0.06 -0.04 1.64 0.82 1i2dA1 LEU 564 HD13 -0.32 -0.01 -0.14 -0.04 0.93 0.42 1i2dA1 LEU 564 HD23 -1.66 0.01 -0.11 -0.04 0.89 -0.91 1i2dA1 GLU 565 H -0.10 0.53 -0.34 -0.55 8.60 8.14 1i2dA1 GLU 565 HA 0.00 -0.09 0.36 -0.75 4.29 3.81 1i2dA1 GLU 565 HB2 -0.05 0.06 0.04 -0.04 2.09 2.11 1i2dA1 GLU 565 HB3 -0.05 0.09 0.11 -0.04 1.99 2.11 1i2dA1 GLU 565 HG2 -0.01 -0.03 -0.04 -0.04 2.34 2.23 1i2dA1 GLU 565 HG3 -0.02 -0.02 -0.05 -0.04 2.34 2.21 1i2dA1 SER 566 H -0.03 0.56 -0.05 -0.55 8.46 8.40 1i2dA1 SER 566 HA -0.00 -0.02 0.39 -0.75 4.49 4.11 1i2dA1 SER 566 HB2 0.01 -0.08 0.11 -0.04 3.95 3.94 1i2dA1 SER 566 HB3 -0.01 0.03 0.18 -0.04 3.93 4.09 1i2dA1 GLN 567 H 0.07 0.37 -0.48 -0.55 8.47 7.89 1i2dA1 GLN 567 HA 0.03 0.15 0.86 -0.75 4.36 4.65 1i2dA1 GLN 567 HB2 0.40 0.06 0.08 -0.04 2.15 2.64 1i2dA1 GLN 567 HB3 0.22 -0.02 0.16 -0.04 2.02 2.34 1i2dA1 GLN 567 HG2 0.12 -0.01 -0.02 -0.04 2.40 2.45 1i2dA1 GLN 567 HG3 0.14 0.01 -0.08 -0.04 2.39 2.42 1i2dA1 GLN 567 HE21 0.50 -0.06 -0.03 -0.04 6.97 7.35 1i2dA1 GLN 567 HE22 0.22 -0.00 -0.02 -0.04 7.69 7.84 1i2dA1 GLY 568 H -0.00 0.53 -0.33 -0.55 8.43 8.09 1i2dA1 GLY 568 HA2 -0.05 -0.02 0.32 -0.51 4.01 3.75 1i2dA1 GLY 568 HA3 -0.14 0.10 0.45 -0.51 4.01 3.91 1i2dA1 PHE 569 H 0.12 0.36 -0.17 -0.55 8.34 8.10 1i2dA1 PHE 569 HA 0.04 0.30 0.19 -0.75 4.62 4.39 1i2dA1 PHE 569 HB2 -0.18 -0.10 -0.04 -0.04 3.15 2.78 1i2dA1 PHE 569 HB3 0.00 0.06 -0.04 -0.04 3.06 3.03 1i2dA1 PHE 569 HD2 0.06 0.18 -0.01 -0.04 7.28 7.47 1i2dA1 PHE 569 HE2 0.22 0.02 -0.04 -0.04 7.38 7.55 1i2dA1 PHE 569 HZ 0.14 -0.10 0.01 -0.04 7.32 7.34 1i2dA1 LEU 570 H 0.07 0.02 -0.32 -0.55 8.37 7.59 1i2dA1 LEU 570 HA 0.09 0.30 0.79 -0.75 4.35 4.78 1i2dA1 LEU 570 HB2 0.02 -0.07 -0.05 -0.04 1.64 1.50 1i2dA1 LEU 570 HB3 0.03 0.00 0.09 -0.04 1.64 1.72 1i2dA1 LEU 570 HG 0.02 -0.07 -0.35 -0.04 1.64 1.20 1i2dA1 LEU 570 HD13 -0.02 -0.03 -0.07 -0.04 0.93 0.77 1i2dA1 LEU 570 HD23 0.08 0.05 -0.22 -0.04 0.89 0.76 1i2dA1 GLU 571 H 0.02 0.17 -0.45 -0.55 8.60 7.79 1i2dA1 GLU 571 HA 0.01 -0.06 0.35 -0.75 4.29 3.84 1i2dA1 GLU 571 HB2 -0.02 0.24 0.04 -0.04 2.09 2.31 1i2dA1 GLU 571 HB3 -0.00 0.09 -0.04 -0.04 1.99 1.99 1i2dA1 GLU 571 HG2 -0.02 -0.07 0.06 -0.04 2.34 2.28 1i2dA1 GLU 571 HG3 -0.02 0.04 0.08 -0.04 2.34 2.40 1i2dA1 ARG 572 H 0.01 0.02 0.14 -0.55 8.46 8.07 1i2dA1 ARG 572 HA 0.02 0.23 0.84 -0.75 4.34 4.67 1i2dA1 ARG 572 HB2 0.01 -0.09 0.14 -0.04 1.90 1.92 1i2dA1 ARG 572 HB3 0.01 0.06 0.01 -0.04 1.80 1.84 1i2dA1 ARG 572 HG2 0.01 -0.08 0.01 -0.04 1.67 1.57 1i2dA1 ARG 572 HG3 0.01 -0.00 0.02 -0.04 1.67 1.66 1i2dA1 ARG 572 HD2 0.02 0.25 -0.44 -0.04 3.22 3.01 1i2dA1 ARG 572 HD3 0.02 -0.02 -0.19 -0.04 3.22 2.99 1i2dA1 GLN 573 H 0.02 0.15 0.06 -0.55 8.47 8.15 1i2dA1 GLN 573 HA 0.01 0.19 0.41 -0.75 4.36 4.21 1i2dA1 GLN 573 HB2 0.02 -0.03 0.04 -0.04 2.15 2.14 1i2dA1 GLN 573 HB3 0.02 0.13 -0.09 -0.04 2.02 2.04 1i2dA1 GLN 573 HG2 0.03 -0.01 0.13 -0.04 2.40 2.50 1i2dA1 GLN 573 HG3 0.02 -0.09 0.08 -0.04 2.39 2.36 1i2dA1 GLN 573 HE21 0.02 0.27 0.15 -0.04 6.97 7.37 1i2dA1 GLN 573 HE22 0.02 -0.14 0.05 -0.04 7.69 7.57