============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 77 rings ring int. center anis. iso. HIS 15 0.900 32.129 -2.044 32.194 -99.200 -91.000 TRP 21 1.040 30.114 8.503 32.575 -99.200 -91.000 TRP6 21 1.020 30.320 10.855 32.353 -99.200 -91.000 HIS 34 0.900 30.506 0.979 58.957 -99.200 -91.000 PHE 42 1.000 36.699 5.480 57.174 -99.200 -91.000 HIS 44 0.900 44.964 -0.694 54.121 -99.200 -91.000 TRP 46 1.040 48.189 9.580 54.556 -99.200 -91.000 TRP6 46 1.020 49.532 10.030 56.443 -99.200 -91.000 PHE 48 1.000 41.188 17.704 60.372 -99.200 -91.000 HIS 51 0.900 44.243 24.402 61.993 -99.200 -91.000 TYR 61 0.840 44.283 16.092 76.899 -99.200 -91.000 TYR 65 0.840 36.803 8.999 68.665 -99.200 -91.000 PHE 71 1.000 44.918 6.320 66.956 -99.200 -91.000 HIS 84 0.900 51.255 9.903 72.630 -99.200 -91.000 HIS 90 0.900 48.757 -3.745 83.970 -99.200 -91.000 HIS 105 0.900 54.414 13.659 83.412 -99.200 -91.000 PHE 106 1.000 48.005 12.262 78.071 -99.200 -91.000 TYR 110 0.840 42.112 -2.342 86.026 -99.200 -91.000 HIS 111 0.900 46.129 -2.588 87.066 -99.200 -91.000 TRP 113 1.040 51.774 0.022 84.461 -99.200 -91.000 TRP6 113 1.020 52.437 -1.221 82.567 -99.200 -91.000 TYR 115 0.840 51.487 4.856 79.565 -99.200 -91.000 TYR 131 0.840 55.289 -4.933 86.743 -99.200 -91.000 TRP 140 1.040 56.181 -3.431 77.897 -99.200 -91.000 TRP6 140 1.020 54.739 -4.849 76.668 -99.200 -91.000 TYR 151 0.840 49.776 20.946 52.280 -99.200 -91.000 PHE 156 1.000 44.734 15.229 56.423 -99.200 -91.000 HIS 162 0.900 54.994 -1.244 55.582 -99.200 -91.000 TYR 169 0.840 45.314 10.103 50.998 -99.200 -91.000 PHE 175 1.000 46.989 25.656 41.908 -99.200 -91.000 TYR 176 0.840 42.884 23.091 42.584 -99.200 -91.000 TRP 197 1.040 24.585 16.885 64.081 -99.200 -91.000 TRP6 197 1.020 26.158 18.391 63.138 -99.200 -91.000 TRP 203 1.040 31.708 6.598 55.671 -99.200 -91.000 TRP6 203 1.020 33.232 7.406 54.064 -99.200 -91.000 PHE 210 1.000 29.894 20.197 52.381 -99.200 -91.000 TYR 215 0.840 20.827 18.502 39.616 -99.200 -91.000 HIS 216 0.900 23.379 20.203 47.770 -99.200 -91.000 HIS 221 0.900 20.907 23.451 50.831 -99.200 -91.000 PHE 236 1.000 24.393 27.683 42.433 -99.200 -91.000 TYR 239 0.840 27.283 32.397 35.225 -99.200 -91.000 HIS 242 0.900 32.403 18.479 39.303 -99.200 -91.000 HIS 244 0.900 38.738 13.731 38.490 -99.200 -91.000 HIS 247 0.900 46.565 9.182 46.003 -99.200 -91.000 HIS 249 0.900 42.463 13.461 48.060 -99.200 -91.000 PHE 265 1.000 42.114 38.647 45.908 -99.200 -91.000 PHE 288 1.000 40.170 33.234 47.909 -99.200 -91.000 PHE 293 1.000 28.313 30.142 47.055 -99.200 -91.000 HIS 295 0.900 31.314 22.168 45.698 -99.200 -91.000 PHE 299 1.000 38.645 7.895 49.549 -99.200 -91.000 PHE 307 1.000 29.953 26.395 51.157 -99.200 -91.000 HIS 313 0.900 15.026 37.717 57.551 -99.200 -91.000 PHE 320 1.000 30.016 29.755 55.960 -99.200 -91.000 TRP 326 1.040 31.295 14.326 55.537 -99.200 -91.000 TRP6 326 1.020 29.576 15.819 56.220 -99.200 -91.000 HIS 327 0.900 34.444 8.771 63.708 -99.200 -91.000 PHE 339 1.000 37.028 20.047 63.687 -99.200 -91.000 PHE 340 1.000 34.033 30.556 62.081 -99.200 -91.000 TRP 349 1.040 35.823 44.423 61.331 -99.200 -91.000 TRP6 349 1.020 34.876 43.689 59.294 -99.200 -91.000 PHE 350 1.000 36.037 38.180 57.706 -99.200 -91.000 TYR 355 0.840 29.836 32.298 66.355 -99.200 -91.000 TYR 358 0.840 29.966 26.936 61.171 -99.200 -91.000 PHE 362 1.000 26.367 24.938 54.652 -99.200 -91.000 PHE 368 1.000 22.153 27.508 52.588 -99.200 -91.000 TRP 376 1.040 23.332 13.975 52.938 -99.200 -91.000 TRP6 376 1.020 24.731 15.465 54.142 -99.200 -91.000 PHE 387 1.000 13.118 -4.156 43.569 -99.200 -91.000 TYR 395 0.840 27.104 9.016 41.754 -99.200 -91.000 TRP 408 1.040 41.463 24.861 36.498 -99.200 -91.000 TRP6 408 1.020 40.117 26.680 37.204 -99.200 -91.000 TYR 415 0.840 35.432 17.226 33.273 -99.200 -91.000 TYR 419 0.840 24.034 23.394 38.096 -99.200 -91.000 PHE 427 1.000 34.344 9.898 48.293 -99.200 -91.000 TYR 430 0.840 42.039 6.244 46.471 -99.200 -91.000 TRP 431 1.040 34.156 3.391 49.455 -99.200 -91.000 TRP6 431 1.020 32.801 1.620 48.678 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b1xA1 MET 1 HA -0.01 -0.02 0.19 -0.75 4.52 3.92 2b1xA1 MET 1 HB2 -0.00 -0.00 0.03 -0.04 2.15 2.13 2b1xA1 MET 1 HB3 0.00 -0.02 0.03 -0.04 2.03 2.01 2b1xA1 MET 1 HG2 0.01 -0.04 -0.06 -0.04 2.63 2.49 2b1xA1 MET 1 HG3 0.01 -0.02 -0.52 -0.04 2.56 1.99 2b1xA1 MET 1 HE3 -0.00 0.04 -0.01 -0.04 2.10 2.09 2b1xA1 LEU 2 H -0.01 0.12 0.08 -0.55 8.37 8.01 2b1xA1 LEU 2 HA 0.00 0.04 0.65 -0.75 4.35 4.30 2b1xA1 LEU 2 HB2 -0.01 -0.02 0.05 -0.04 1.64 1.62 2b1xA1 LEU 2 HB3 -0.00 -0.09 0.03 -0.04 1.64 1.54 2b1xA1 LEU 2 HG -0.03 0.04 0.04 -0.04 1.64 1.65 2b1xA1 LEU 2 HD13 -0.04 0.03 -0.07 -0.04 0.93 0.80 2b1xA1 LEU 2 HD23 -0.04 0.04 -0.04 -0.04 0.89 0.81 2b1xA1 SER 3 H 0.02 0.10 0.16 -0.55 8.46 8.19 2b1xA1 SER 3 HA 0.01 0.16 0.59 -0.75 4.49 4.49 2b1xA1 SER 3 HB2 0.02 -0.02 0.15 -0.04 3.95 4.05 2b1xA1 SER 3 HB3 0.02 0.15 0.16 -0.04 3.93 4.22 2b1xA1 ASN 4 H 0.01 0.18 0.15 -0.55 8.53 8.33 2b1xA1 ASN 4 HA 0.01 0.16 0.46 -0.75 4.76 4.63 2b1xA1 ASN 4 HB2 0.01 -0.04 0.13 -0.04 2.88 2.95 2b1xA1 ASN 4 HB3 0.01 0.04 0.06 -0.04 2.79 2.86 2b1xA1 ASN 4 HD21 0.01 0.05 0.04 -0.04 7.03 7.08 2b1xA1 ASN 4 HD22 0.01 -0.02 0.06 -0.04 7.74 7.74 2b1xA1 GLU 5 H 0.02 0.07 -0.10 -0.55 8.60 8.04 2b1xA1 GLU 5 HA 0.02 0.11 0.36 -0.75 4.29 4.03 2b1xA1 GLU 5 HB2 0.03 -0.06 0.07 -0.04 2.09 2.08 2b1xA1 GLU 5 HB3 0.03 0.08 -0.03 -0.04 1.99 2.03 2b1xA1 GLU 5 HG2 0.02 0.06 0.02 -0.04 2.34 2.41 2b1xA1 GLU 5 HG3 0.02 0.05 0.02 -0.04 2.34 2.39 2b1xA1 LEU 6 H 0.03 0.04 -0.30 -0.55 8.37 7.60 2b1xA1 LEU 6 HA 0.05 0.08 0.32 -0.75 4.35 4.04 2b1xA1 LEU 6 HB2 0.04 -0.06 0.04 -0.04 1.64 1.62 2b1xA1 LEU 6 HB3 0.02 0.03 0.08 -0.04 1.64 1.74 2b1xA1 LEU 6 HG 0.02 0.09 -0.22 -0.04 1.64 1.49 2b1xA1 LEU 6 HD13 0.10 -0.01 -0.03 -0.04 0.93 0.95 2b1xA1 LEU 6 HD23 0.04 -0.01 -0.10 -0.04 0.89 0.78 2b1xA1 ARG 7 H 0.01 0.52 -0.23 -0.55 8.46 8.21 2b1xA1 ARG 7 HA -0.01 0.07 0.30 -0.75 4.34 3.95 2b1xA1 ARG 7 HB2 -0.01 0.06 0.05 -0.04 1.90 1.96 2b1xA1 ARG 7 HB3 0.00 0.04 0.14 -0.04 1.80 1.94 2b1xA1 ARG 7 HG2 -0.01 -0.04 -0.18 -0.04 1.67 1.41 2b1xA1 ARG 7 HG3 -0.02 0.03 0.03 -0.04 1.67 1.67 2b1xA1 ARG 7 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.12 2b1xA1 ARG 7 HD3 -0.01 0.00 -0.02 -0.04 3.22 3.15 2b1xA1 GLN 8 H 0.01 0.60 -0.14 -0.55 8.47 8.40 2b1xA1 GLN 8 HA 0.01 0.00 0.31 -0.75 4.36 3.93 2b1xA1 GLN 8 HB2 0.02 0.10 0.14 -0.04 2.15 2.36 2b1xA1 GLN 8 HB3 0.02 -0.04 0.01 -0.04 2.02 1.97 2b1xA1 GLN 8 HG2 0.01 -0.03 0.03 -0.04 2.40 2.37 2b1xA1 GLN 8 HG3 0.01 0.02 0.06 -0.04 2.39 2.43 2b1xA1 GLN 8 HE21 0.01 -0.04 -0.04 -0.04 6.97 6.86 2b1xA1 GLN 8 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 2b1xA1 THR 9 H 0.03 0.47 -0.24 -0.55 8.28 7.99 2b1xA1 THR 9 HA 0.04 -0.01 0.45 -0.75 4.39 4.12 2b1xA1 THR 9 HB 0.06 0.14 0.17 -0.04 4.32 4.66 2b1xA1 THR 9 HG23 0.07 -0.02 -0.09 -0.04 1.22 1.14 2b1xA1 LEU 10 H 0.04 0.63 -0.09 -0.55 8.37 8.41 2b1xA1 LEU 10 HA 0.10 0.01 0.54 -0.75 4.35 4.25 2b1xA1 LEU 10 HB2 -0.00 0.11 0.10 -0.04 1.64 1.81 2b1xA1 LEU 10 HB3 -0.00 0.02 0.00 -0.04 1.64 1.61 2b1xA1 LEU 10 HG 0.06 0.07 0.01 -0.04 1.64 1.74 2b1xA1 LEU 10 HD13 -0.08 -0.02 -0.18 -0.04 0.93 0.61 2b1xA1 LEU 10 HD23 0.12 -0.01 -0.04 -0.04 0.89 0.92 2b1xA1 GLN 11 H 0.02 0.63 -0.04 -0.55 8.47 8.54 2b1xA1 GLN 11 HA 0.02 0.04 0.46 -0.75 4.36 4.13 2b1xA1 GLN 11 HB2 0.01 0.04 0.15 -0.04 2.15 2.31 2b1xA1 GLN 11 HB3 0.01 -0.05 -0.01 -0.04 2.02 1.93 2b1xA1 GLN 11 HG2 -0.00 -0.01 0.02 -0.04 2.40 2.36 2b1xA1 GLN 11 HG3 -0.00 0.09 0.04 -0.04 2.39 2.48 2b1xA1 GLN 11 HE21 -0.01 -0.04 -0.03 -0.04 6.97 6.85 2b1xA1 GLN 11 HE22 -0.01 0.04 -0.01 -0.04 7.69 7.66 2b1xA1 LYS 12 H 0.04 0.71 -0.03 -0.55 8.42 8.59 2b1xA1 LYS 12 HA 0.07 -0.00 0.51 -0.75 4.32 4.14 2b1xA1 LYS 12 HB2 0.04 0.07 0.15 -0.04 1.87 2.08 2b1xA1 LYS 12 HB3 0.05 0.09 0.15 -0.04 1.79 2.04 2b1xA1 LYS 12 HG2 0.09 -0.07 -0.01 -0.04 1.46 1.43 2b1xA1 LYS 12 HG3 0.04 -0.03 0.04 -0.04 1.46 1.47 2b1xA1 LYS 12 HD2 0.03 -0.00 -0.01 -0.04 1.69 1.67 2b1xA1 LYS 12 HD3 0.05 0.02 -0.05 -0.04 1.68 1.66 2b1xA1 LYS 12 HE2 0.05 -0.03 -0.02 -0.04 2.99 2.95 2b1xA1 LYS 12 HE3 0.03 0.01 -0.02 -0.04 2.99 2.96 2b1xA1 GLY 13 H 0.07 0.58 -0.21 -0.55 8.43 8.32 2b1xA1 GLY 13 HA2 0.08 -0.06 0.41 -0.51 4.01 3.93 2b1xA1 GLY 13 HA3 0.09 0.10 0.38 -0.51 4.01 4.07 2b1xA1 LEU 14 H 0.06 0.51 -0.23 -0.55 8.37 8.17 2b1xA1 LEU 14 HA 0.03 0.01 0.40 -0.75 4.35 4.03 2b1xA1 LEU 14 HB2 0.03 0.18 0.16 -0.04 1.64 1.97 2b1xA1 LEU 14 HB3 0.04 0.02 0.05 -0.04 1.64 1.71 2b1xA1 LEU 14 HG 0.01 -0.04 0.02 -0.04 1.64 1.58 2b1xA1 LEU 14 HD13 0.01 -0.01 0.06 -0.04 0.93 0.95 2b1xA1 LEU 14 HD23 -0.02 -0.00 -0.09 -0.04 0.89 0.74 2b1xA1 HIS 15 H 0.15 0.38 -0.23 -0.55 8.41 8.16 2b1xA1 HIS 15 HA 0.03 0.08 0.68 -0.75 4.63 4.67 2b1xA1 HIS 15 HB2 0.02 -0.01 0.10 -0.04 3.26 3.33 2b1xA1 HIS 15 HB3 0.03 0.13 0.20 -0.04 3.20 3.52 2b1xA1 HIS 15 HD2 0.03 0.01 -0.11 -0.04 6.97 6.87 2b1xA1 HIS 15 HE1 0.03 -0.00 -0.01 -0.04 7.75 7.72 2b1xA1 ASP 16 H 0.09 0.58 0.01 -0.55 8.40 8.54 2b1xA1 ASP 16 HA -0.07 -0.12 0.38 -0.75 4.63 4.06 2b1xA1 ASP 16 HB2 0.07 0.16 0.08 -0.04 2.71 2.99 2b1xA1 ASP 16 HB3 0.07 -0.15 -0.04 -0.04 2.70 2.54 2b1xA1 VAL 17 H -0.00 0.48 -0.18 -0.55 8.24 7.99 2b1xA1 VAL 17 HA -0.01 0.11 0.29 -0.75 4.13 3.77 2b1xA1 VAL 17 HB -0.02 0.11 0.12 -0.04 2.12 2.29 2b1xA1 VAL 17 HG13 -0.06 0.03 -0.03 -0.04 0.97 0.87 2b1xA1 VAL 17 HG23 -0.16 -0.01 -0.02 -0.04 0.95 0.72 2b1xA1 ASN 18 H -0.06 0.25 -0.36 -0.55 8.53 7.81 2b1xA1 ASN 18 HA -0.18 0.24 1.00 -0.75 4.76 5.06 2b1xA1 ASN 18 HB2 -0.03 0.06 0.03 -0.04 2.88 2.89 2b1xA1 ASN 18 HB3 0.00 -0.02 0.14 -0.04 2.79 2.87 2b1xA1 ASN 18 HD21 -0.07 -0.03 -0.05 -0.04 7.03 6.84 2b1xA1 ASN 18 HD22 -0.04 0.06 0.00 -0.04 7.74 7.71 2b1xA1 SER 19 H 0.00 0.18 -0.14 -0.55 8.46 7.95 2b1xA1 SER 19 HA 0.11 0.23 0.99 -0.75 4.49 5.06 2b1xA1 SER 19 HB2 -0.05 -0.03 0.04 -0.04 3.95 3.87 2b1xA1 SER 19 HB3 -0.18 0.03 0.04 -0.04 3.93 3.78 2b1xA1 ASP 20 H 0.02 0.11 0.19 -0.55 8.40 8.17 2b1xA1 ASP 20 HA 0.01 0.09 0.52 -0.75 4.63 4.49 2b1xA1 ASP 20 HB2 0.07 -0.01 0.09 -0.04 2.71 2.82 2b1xA1 ASP 20 HB3 0.06 -0.01 -0.02 -0.04 2.70 2.69 2b1xA1 TRP 21 H 0.39 0.17 -0.44 -0.55 7.97 7.55 2b1xA1 TRP 21 HA -0.00 0.35 0.22 -0.75 4.62 4.43 2b1xA1 TRP 21 HB2 -0.01 0.07 0.06 -0.04 3.23 3.32 2b1xA1 TRP 21 HB3 0.02 0.09 -0.06 -0.04 3.23 3.25 2b1xA1 TRP 21 HD1 -0.04 -0.13 -0.66 -0.04 7.22 6.36 2b1xA1 TRP 21 HE1 -0.03 0.11 -0.08 -0.04 10.20 10.16 2b1xA1 TRP 21 HE3 -0.04 0.04 -0.11 -0.04 7.59 7.44 2b1xA1 TRP 21 HZ2 -0.03 0.03 -0.02 -0.04 7.44 7.39 2b1xA1 TRP 21 HZ3 -0.13 0.06 -0.33 -0.04 7.13 6.68 2b1xA1 TRP 21 HH2 -0.12 -0.00 -0.12 -0.04 7.19 6.91 2b1xA1 THR 22 H 0.15 0.26 -0.21 -0.55 8.28 7.92 2b1xA1 THR 22 HA 0.20 0.09 0.76 -0.75 4.39 4.69 2b1xA1 THR 22 HB 0.08 0.08 0.07 -0.04 4.32 4.51 2b1xA1 THR 22 HG23 0.07 -0.01 -0.27 -0.04 1.22 0.97 2b1xA1 VAL 23 H 0.16 0.45 0.22 -0.55 8.24 8.52 2b1xA1 VAL 23 HA 0.07 0.19 0.68 -0.75 4.13 4.32 2b1xA1 VAL 23 HB 0.23 -0.08 -0.05 -0.04 2.12 2.18 2b1xA1 VAL 23 HG13 0.01 0.04 -0.08 -0.04 0.97 0.90 2b1xA1 VAL 23 HG23 -0.04 0.01 -0.26 -0.04 0.95 0.62 2b1xA1 PRO 24 HA 0.02 0.19 0.65 -0.51 4.44 4.79 2b1xA1 PRO 24 HB2 0.06 -0.07 0.04 -0.04 2.28 2.27 2b1xA1 PRO 24 HB3 0.04 0.10 0.10 -0.04 2.02 2.22 2b1xA1 PRO 24 HG2 0.08 0.20 0.12 -0.04 2.03 2.39 2b1xA1 PRO 24 HG3 0.06 0.04 0.06 -0.04 2.03 2.15 2b1xA1 PRO 24 HD2 0.08 0.11 0.22 -0.04 3.68 4.05 2b1xA1 PRO 24 HD3 0.07 0.14 0.16 -0.04 3.65 3.98 2b1xA1 ALA 25 H -0.01 0.83 0.26 -0.55 8.40 8.94 2b1xA1 ALA 25 HA -0.03 0.01 0.31 -0.75 4.34 3.88 2b1xA1 ALA 25 HB3 -0.04 0.02 -0.18 -0.04 1.41 1.16 2b1xA1 ALA 26 H 0.01 0.15 -0.33 -0.55 8.40 7.68 2b1xA1 ALA 26 HA 0.01 0.11 0.34 -0.75 4.34 4.06 2b1xA1 ALA 26 HB3 0.04 0.04 0.05 -0.04 1.41 1.50 2b1xA1 ILE 27 H -0.02 0.30 -0.63 -0.55 8.25 7.35 2b1xA1 ILE 27 HA 0.10 0.05 0.31 -0.75 4.18 3.89 2b1xA1 ILE 27 HB -0.52 -0.03 0.03 -0.04 1.89 1.33 2b1xA1 ILE 27 HG12 -0.13 0.25 -0.03 -0.04 1.49 1.54 2b1xA1 ILE 27 HG13 -0.29 -0.00 -0.35 -0.04 1.21 0.53 2b1xA1 ILE 27 HG23 0.16 0.01 -0.08 -0.04 0.93 0.98 2b1xA1 ILE 27 HD13 -0.50 -0.02 -0.10 -0.04 0.88 0.22 2b1xA1 ILE 28 H -0.06 0.39 -0.34 -0.55 8.25 7.68 2b1xA1 ILE 28 HA -0.19 0.03 0.34 -0.75 4.18 3.60 2b1xA1 ILE 28 HB -0.06 0.15 0.06 -0.04 1.89 2.00 2b1xA1 ILE 28 HG12 -0.18 -0.07 -0.10 -0.04 1.49 1.10 2b1xA1 ILE 28 HG13 -0.14 -0.04 -0.10 -0.04 1.21 0.89 2b1xA1 ILE 28 HG23 -0.09 -0.02 -0.20 -0.04 0.93 0.58 2b1xA1 ILE 28 HD13 -0.08 0.01 -0.06 -0.04 0.88 0.72 2b1xA1 ASN 29 H -0.01 0.26 -0.18 -0.55 8.53 8.06 2b1xA1 ASN 29 HA 0.03 0.19 0.82 -0.75 4.76 5.04 2b1xA1 ASN 29 HB2 -0.01 -0.02 -0.22 -0.04 2.88 2.60 2b1xA1 ASN 29 HB3 0.01 0.09 -0.18 -0.04 2.79 2.66 2b1xA1 ASN 29 HD21 0.01 -0.10 -0.09 -0.04 7.03 6.82 2b1xA1 ASN 29 HD22 0.01 0.47 -0.01 -0.04 7.74 8.18 2b1xA1 ASP 30 H 0.09 0.23 -0.01 -0.55 8.40 8.17 2b1xA1 ASP 30 HA 0.06 0.23 0.70 -0.75 4.63 4.86 2b1xA1 ASP 30 HB2 0.07 0.29 -0.17 -0.04 2.71 2.85 2b1xA1 ASP 30 HB3 0.11 -0.08 0.05 -0.04 2.70 2.74 2b1xA1 PRO 31 HA 0.11 0.08 0.38 -0.51 4.44 4.49 2b1xA1 PRO 31 HB2 0.06 0.03 0.07 -0.04 2.28 2.40 2b1xA1 PRO 31 HB3 0.06 0.08 0.12 -0.04 2.02 2.23 2b1xA1 PRO 31 HG2 0.04 0.07 0.11 -0.04 2.03 2.21 2b1xA1 PRO 31 HG3 0.04 0.08 0.09 -0.04 2.03 2.20 2b1xA1 PRO 31 HD2 0.06 0.08 0.22 -0.04 3.68 4.00 2b1xA1 PRO 31 HD3 0.05 0.25 0.20 -0.04 3.65 4.10 2b1xA1 GLU 32 H 0.08 0.14 -0.12 -0.55 8.60 8.16 2b1xA1 GLU 32 HA 0.08 0.13 0.39 -0.75 4.29 4.13 2b1xA1 GLU 32 HB2 0.06 0.02 0.11 -0.04 2.09 2.23 2b1xA1 GLU 32 HB3 0.07 0.00 0.05 -0.04 1.99 2.08 2b1xA1 GLU 32 HG2 0.05 0.03 0.03 -0.04 2.34 2.41 2b1xA1 GLU 32 HG3 0.05 0.07 0.08 -0.04 2.34 2.50 2b1xA1 VAL 33 H 0.13 0.08 -0.22 -0.55 8.24 7.68 2b1xA1 VAL 33 HA 0.16 0.05 0.37 -0.75 4.13 3.96 2b1xA1 VAL 33 HB 0.20 0.06 0.10 -0.04 2.12 2.43 2b1xA1 VAL 33 HG13 0.43 0.05 -0.11 -0.04 0.97 1.30 2b1xA1 VAL 33 HG23 0.18 0.02 -0.04 -0.04 0.95 1.07 2b1xA1 HIS 34 H 0.27 0.56 -0.10 -0.55 8.41 8.58 2b1xA1 HIS 34 HA 0.27 0.03 0.32 -0.75 4.63 4.50 2b1xA1 HIS 34 HB2 0.14 -0.02 0.07 -0.04 3.26 3.41 2b1xA1 HIS 34 HB3 0.11 0.09 0.09 -0.04 3.20 3.45 2b1xA1 HIS 34 HD2 0.08 0.05 -0.17 -0.04 6.97 6.87 2b1xA1 HIS 34 HE1 0.14 -0.03 -0.17 -0.04 7.75 7.65 2b1xA1 ASP 35 H 0.17 0.42 -0.20 -0.55 8.40 8.24 2b1xA1 ASP 35 HA 0.08 0.02 0.30 -0.75 4.63 4.28 2b1xA1 ASP 35 HB2 0.08 0.02 0.18 -0.04 2.71 2.95 2b1xA1 ASP 35 HB3 0.06 0.01 0.00 -0.04 2.70 2.73 2b1xA1 VAL 36 H 0.07 0.60 -0.01 -0.55 8.24 8.35 2b1xA1 VAL 36 HA 0.01 0.07 0.51 -0.75 4.13 3.96 2b1xA1 VAL 36 HB 0.01 0.04 0.17 -0.04 2.12 2.30 2b1xA1 VAL 36 HG13 -0.08 -0.00 -0.06 -0.04 0.97 0.79 2b1xA1 VAL 36 HG23 0.02 -0.01 0.03 -0.04 0.95 0.95 2b1xA1 GLU 37 H 0.07 0.70 -0.06 -0.55 8.60 8.76 2b1xA1 GLU 37 HA -0.06 -0.03 0.35 -0.75 4.29 3.80 2b1xA1 GLU 37 HB2 0.28 0.06 0.10 -0.04 2.09 2.48 2b1xA1 GLU 37 HB3 0.21 0.13 0.14 -0.04 1.99 2.43 2b1xA1 GLU 37 HG2 0.42 -0.07 -0.14 -0.04 2.34 2.51 2b1xA1 GLU 37 HG3 0.48 -0.02 0.02 -0.04 2.34 2.79 2b1xA1 ARG 38 H 0.02 0.53 -0.25 -0.55 8.46 8.21 2b1xA1 ARG 38 HA 0.20 -0.06 0.41 -0.75 4.34 4.14 2b1xA1 ARG 38 HB2 -0.07 0.01 0.11 -0.04 1.90 1.91 2b1xA1 ARG 38 HB3 0.02 0.22 0.14 -0.04 1.80 2.15 2b1xA1 ARG 38 HG2 0.04 0.03 -0.26 -0.04 1.67 1.44 2b1xA1 ARG 38 HG3 0.01 -0.08 0.02 -0.04 1.67 1.58 2b1xA1 ARG 38 HD2 0.04 0.05 -0.01 -0.04 3.22 3.26 2b1xA1 ARG 38 HD3 0.03 -0.03 -0.02 -0.04 3.22 3.16 2b1xA1 GLU 39 H 0.04 0.37 -0.18 -0.55 8.60 8.28 2b1xA1 GLU 39 HA 0.04 0.06 0.65 -0.75 4.29 4.29 2b1xA1 GLU 39 HB2 0.03 -0.04 0.10 -0.04 2.09 2.14 2b1xA1 GLU 39 HB3 0.03 0.12 0.18 -0.04 1.99 2.28 2b1xA1 GLU 39 HG2 0.12 0.03 -0.24 -0.04 2.34 2.20 2b1xA1 GLU 39 HG3 0.04 -0.04 0.01 -0.04 2.34 2.31 2b1xA1 ARG 40 H -0.01 0.65 0.08 -0.55 8.46 8.63 2b1xA1 ARG 40 HA 0.02 0.09 0.16 -0.75 4.34 3.86 2b1xA1 ARG 40 HB2 -0.17 -0.10 -0.05 -0.04 1.90 1.54 2b1xA1 ARG 40 HB3 -0.21 0.24 -0.10 -0.04 1.80 1.68 2b1xA1 ARG 40 HG2 -0.05 -0.06 -0.08 -0.04 1.67 1.43 2b1xA1 ARG 40 HG3 -0.06 -0.01 0.05 -0.04 1.67 1.61 2b1xA1 ARG 40 HD2 -0.14 0.14 0.04 -0.04 3.22 3.21 2b1xA1 ARG 40 HD3 -0.16 0.20 -0.03 -0.04 3.22 3.19 2b1xA1 ILE 41 H -0.07 0.50 -0.01 -0.55 8.25 8.12 2b1xA1 ILE 41 HA -0.10 0.18 0.98 -0.75 4.18 4.48 2b1xA1 ILE 41 HB -0.20 0.09 0.18 -0.04 1.89 1.91 2b1xA1 ILE 41 HG12 0.18 -0.05 0.02 -0.04 1.49 1.59 2b1xA1 ILE 41 HG13 -0.01 0.03 0.04 -0.04 1.21 1.23 2b1xA1 ILE 41 HG23 -0.87 -0.01 -0.12 -0.04 0.93 -0.11 2b1xA1 ILE 41 HD13 -0.55 0.01 -0.14 -0.04 0.88 0.17 2b1xA1 PHE 42 H -0.01 0.43 0.09 -0.55 8.34 8.29 2b1xA1 PHE 42 HA -0.04 0.04 0.26 -0.75 4.62 4.12 2b1xA1 PHE 42 HB2 -0.07 0.15 0.19 -0.04 3.15 3.38 2b1xA1 PHE 42 HB3 -0.06 -0.06 0.07 -0.04 3.06 2.97 2b1xA1 PHE 42 HD2 -0.12 0.05 -0.03 -0.04 7.28 7.13 2b1xA1 PHE 42 HE2 -0.38 -0.03 -0.01 -0.04 7.38 6.92 2b1xA1 PHE 42 HZ -2.40 -0.01 -0.01 -0.04 7.32 4.87 2b1xA1 GLY 43 H 0.06 0.26 -0.32 -0.55 8.43 7.89 2b1xA1 GLY 43 HA2 -0.08 0.02 0.71 -0.51 4.01 4.16 2b1xA1 GLY 43 HA3 -0.10 0.08 0.38 -0.51 4.01 3.87 2b1xA1 HIS 44 H 0.02 0.29 -0.39 -0.55 8.41 7.78 2b1xA1 HIS 44 HA -0.13 0.08 0.99 -0.75 4.63 4.82 2b1xA1 HIS 44 HB2 -0.07 0.22 0.05 -0.04 3.26 3.42 2b1xA1 HIS 44 HB3 -0.05 -0.14 0.00 -0.04 3.20 2.97 2b1xA1 HIS 44 HD2 -0.04 -0.12 -0.02 -0.04 6.97 6.75 2b1xA1 HIS 44 HE1 -0.04 -0.03 -0.15 -0.04 7.75 7.49 2b1xA1 ALA 45 H 0.01 0.57 0.22 -0.55 8.40 8.65 2b1xA1 ALA 45 HA 0.03 -0.01 0.30 -0.75 4.34 3.91 2b1xA1 ALA 45 HB3 0.23 0.01 0.06 -0.04 1.41 1.67 2b1xA1 TRP 46 H -0.42 0.11 0.15 -0.55 7.97 7.26 2b1xA1 TRP 46 HA -0.11 0.23 0.65 -0.75 4.62 4.63 2b1xA1 TRP 46 HB2 -0.92 0.01 0.08 -0.04 3.23 2.36 2b1xA1 TRP 46 HB3 -0.19 -0.05 -0.19 -0.04 3.23 2.76 2b1xA1 TRP 46 HD1 -1.25 -0.02 -0.06 -0.04 7.22 5.85 2b1xA1 TRP 46 HE1 -0.16 0.52 -0.20 -0.04 10.20 10.32 2b1xA1 TRP 46 HE3 0.02 -0.02 -0.52 -0.04 7.59 7.03 2b1xA1 TRP 46 HZ2 -0.07 0.06 -0.16 -0.04 7.44 7.22 2b1xA1 TRP 46 HZ3 -0.03 0.10 -0.38 -0.04 7.13 6.78 2b1xA1 TRP 46 HH2 -0.06 -0.01 -0.35 -0.04 7.19 6.73 2b1xA1 VAL 47 H 0.26 0.76 0.33 -0.55 8.24 9.04 2b1xA1 VAL 47 HA 0.36 0.08 0.82 -0.75 4.13 4.64 2b1xA1 VAL 47 HB 0.10 0.05 0.15 -0.04 2.12 2.37 2b1xA1 VAL 47 HG13 0.15 0.02 -0.02 -0.04 0.97 1.08 2b1xA1 VAL 47 HG23 0.21 0.03 -0.13 -0.04 0.95 1.01 2b1xA1 PHE 48 H 0.27 0.10 0.12 -0.55 8.34 8.27 2b1xA1 PHE 48 HA -0.78 0.09 0.53 -0.75 4.62 3.71 2b1xA1 PHE 48 HB2 -0.60 -0.00 0.01 -0.04 3.15 2.51 2b1xA1 PHE 48 HB3 -0.18 -0.02 0.06 -0.04 3.06 2.89 2b1xA1 PHE 48 HD2 -0.58 -0.00 -0.23 -0.04 7.28 6.42 2b1xA1 PHE 48 HE2 -0.57 -0.03 -0.21 -0.04 7.38 6.53 2b1xA1 PHE 48 HZ -0.50 -0.09 -0.39 -0.04 7.32 6.30 2b1xA1 LEU 49 H -0.98 0.65 0.41 -0.55 8.37 7.91 2b1xA1 LEU 49 HA -0.30 0.19 0.92 -0.75 4.35 4.40 2b1xA1 LEU 49 HB2 -0.36 0.01 0.02 -0.04 1.64 1.27 2b1xA1 LEU 49 HB3 -0.23 -0.05 -0.12 -0.04 1.64 1.19 2b1xA1 LEU 49 HG -0.18 0.07 -0.14 -0.04 1.64 1.35 2b1xA1 LEU 49 HD13 -0.19 -0.02 -0.27 -0.04 0.93 0.40 2b1xA1 LEU 49 HD23 -0.13 0.02 -0.26 -0.04 0.89 0.48 2b1xA1 ALA 50 H -1.06 0.36 0.30 -0.55 8.40 7.45 2b1xA1 ALA 50 HA -0.38 0.11 0.62 -0.75 4.34 3.94 2b1xA1 ALA 50 HB3 -0.14 0.05 -0.16 -0.04 1.41 1.11 2b1xA1 HIS 51 H 0.02 0.18 0.13 -0.55 8.41 8.20 2b1xA1 HIS 51 HA -0.01 0.29 1.00 -0.75 4.63 5.16 2b1xA1 HIS 51 HB2 -0.04 0.04 0.01 -0.04 3.26 3.23 2b1xA1 HIS 51 HB3 -0.03 -0.06 0.04 -0.04 3.20 3.10 2b1xA1 HIS 51 HD2 -0.06 0.02 -0.15 -0.04 6.97 6.73 2b1xA1 HIS 51 HE1 -0.06 0.25 0.02 -0.04 7.75 7.92 2b1xA1 GLU 52 H -0.47 0.74 0.27 -0.55 8.60 8.60 2b1xA1 GLU 52 HA -0.07 0.10 0.34 -0.75 4.29 3.90 2b1xA1 GLU 52 HB2 -0.25 -0.04 0.14 -0.04 2.09 1.91 2b1xA1 GLU 52 HB3 -0.08 0.07 -0.05 -0.04 1.99 1.88 2b1xA1 GLU 52 HG2 -0.09 0.04 -0.05 -0.04 2.34 2.20 2b1xA1 GLU 52 HG3 -0.17 0.05 -0.07 -0.04 2.34 2.11 2b1xA1 SER 53 H 0.42 0.07 -0.24 -0.55 8.46 8.16 2b1xA1 SER 53 HA 0.06 0.15 0.49 -0.75 4.49 4.44 2b1xA1 SER 53 HB2 0.05 0.04 0.20 -0.04 3.95 4.20 2b1xA1 SER 53 HB3 0.18 0.18 0.17 -0.04 3.93 4.41 2b1xA1 GLU 54 H 0.10 0.38 -0.46 -0.55 8.60 8.08 2b1xA1 GLU 54 HA 0.05 0.14 0.70 -0.75 4.29 4.43 2b1xA1 GLU 54 HB2 0.05 0.11 0.03 -0.04 2.09 2.24 2b1xA1 GLU 54 HB3 0.07 0.01 0.06 -0.04 1.99 2.09 2b1xA1 GLU 54 HG2 0.13 0.06 -0.02 -0.04 2.34 2.47 2b1xA1 GLU 54 HG3 0.13 -0.14 0.06 -0.04 2.34 2.36 2b1xA1 ILE 55 H 0.02 0.32 -0.34 -0.55 8.25 7.70 2b1xA1 ILE 55 HA 0.01 0.11 0.74 -0.75 4.18 4.29 2b1xA1 ILE 55 HB 0.03 -0.01 -0.01 -0.04 1.89 1.86 2b1xA1 ILE 55 HG12 -0.00 -0.02 -0.12 -0.04 1.49 1.30 2b1xA1 ILE 55 HG13 -0.00 0.11 0.02 -0.04 1.21 1.29 2b1xA1 ILE 55 HG23 0.03 0.01 -0.38 -0.04 0.93 0.55 2b1xA1 ILE 55 HD13 -0.01 -0.01 -0.34 -0.04 0.88 0.48 2b1xA1 PRO 56 HA 0.00 0.13 0.38 -0.51 4.44 4.44 2b1xA1 PRO 56 HB2 0.00 -0.04 -0.04 -0.04 2.28 2.16 2b1xA1 PRO 56 HB3 0.01 0.03 0.07 -0.04 2.02 2.08 2b1xA1 PRO 56 HG2 0.00 -0.06 0.01 -0.04 2.03 1.95 2b1xA1 PRO 56 HG3 0.01 0.11 0.01 -0.04 2.03 2.12 2b1xA1 PRO 56 HD2 0.00 0.09 -0.06 -0.04 3.68 3.67 2b1xA1 PRO 56 HD3 0.02 0.16 -0.73 -0.04 3.65 3.06 2b1xA1 GLU 57 H 0.01 0.11 -0.13 -0.55 8.60 8.04 2b1xA1 GLU 57 HA 0.01 0.15 0.74 -0.75 4.29 4.44 2b1xA1 GLU 57 HB2 0.01 -0.02 -0.04 -0.04 2.09 2.00 2b1xA1 GLU 57 HB3 0.01 0.03 0.01 -0.04 1.99 2.00 2b1xA1 GLU 57 HG2 0.00 -0.02 -0.07 -0.04 2.34 2.21 2b1xA1 GLU 57 HG3 0.00 -0.00 -0.03 -0.04 2.34 2.27 2b1xA1 ARG 58 H 0.01 0.09 0.11 -0.55 8.46 8.12 2b1xA1 ARG 58 HA 0.02 0.16 0.36 -0.75 4.34 4.12 2b1xA1 ARG 58 HB2 0.01 -0.06 0.11 -0.04 1.90 1.91 2b1xA1 ARG 58 HB3 0.01 -0.02 -0.06 -0.04 1.80 1.69 2b1xA1 ARG 58 HG2 0.01 0.05 -0.03 -0.04 1.67 1.66 2b1xA1 ARG 58 HG3 0.01 -0.03 0.06 -0.04 1.67 1.66 2b1xA1 ARG 58 HD2 0.00 -0.04 -0.01 -0.04 3.22 3.13 2b1xA1 ARG 58 HD3 0.00 0.06 -0.18 -0.04 3.22 3.06 2b1xA1 GLY 59 H 0.04 0.83 0.26 -0.55 8.43 9.02 2b1xA1 GLY 59 HA2 0.04 0.07 0.41 -0.51 4.01 4.02 2b1xA1 GLY 59 HA3 0.03 0.01 0.68 -0.51 4.01 4.23 2b1xA1 ASP 60 H 0.05 0.47 -0.26 -0.55 8.40 8.11 2b1xA1 ASP 60 HA 0.01 0.17 0.71 -0.75 4.63 4.76 2b1xA1 ASP 60 HB2 0.03 0.15 0.10 -0.04 2.71 2.94 2b1xA1 ASP 60 HB3 0.00 0.07 0.13 -0.04 2.70 2.87 2b1xA1 TYR 61 H -0.21 0.55 0.45 -0.55 8.29 8.53 2b1xA1 TYR 61 HA 0.06 0.27 0.77 -0.75 4.56 4.90 2b1xA1 TYR 61 HB2 0.14 0.02 -0.12 -0.04 3.06 3.06 2b1xA1 TYR 61 HB3 0.22 0.03 -0.29 -0.04 2.98 2.90 2b1xA1 TYR 61 HD2 0.11 0.16 -0.44 -0.04 7.15 6.93 2b1xA1 TYR 61 HE2 0.09 0.00 -0.48 -0.04 6.85 6.43 2b1xA1 VAL 62 H 0.16 0.62 0.36 -0.55 8.24 8.83 2b1xA1 VAL 62 HA 0.05 0.17 0.89 -0.75 4.13 4.49 2b1xA1 VAL 62 HB 0.05 0.09 0.16 -0.04 2.12 2.38 2b1xA1 VAL 62 HG13 0.02 -0.02 -0.05 -0.04 0.97 0.88 2b1xA1 VAL 62 HG23 0.02 -0.01 -0.05 -0.04 0.95 0.87 2b1xA1 VAL 63 H 0.09 0.63 0.26 -0.55 8.24 8.67 2b1xA1 VAL 63 HA -0.03 0.24 1.11 -0.75 4.13 4.70 2b1xA1 VAL 63 HB 0.02 -0.02 0.19 -0.04 2.12 2.27 2b1xA1 VAL 63 HG13 -0.22 -0.00 -0.17 -0.04 0.97 0.54 2b1xA1 VAL 63 HG23 0.07 -0.01 -0.20 -0.04 0.95 0.77 2b1xA1 ARG 64 H -0.14 0.63 0.34 -0.55 8.46 8.73 2b1xA1 ARG 64 HA -0.03 0.16 0.86 -0.75 4.34 4.58 2b1xA1 ARG 64 HB2 -0.07 -0.05 -0.05 -0.04 1.90 1.69 2b1xA1 ARG 64 HB3 -0.03 -0.00 0.18 -0.04 1.80 1.91 2b1xA1 ARG 64 HG2 0.00 -0.19 -0.71 -0.04 1.67 0.73 2b1xA1 ARG 64 HG3 -0.04 0.07 -0.14 -0.04 1.67 1.52 2b1xA1 ARG 64 HD2 0.12 0.08 0.09 -0.04 3.22 3.48 2b1xA1 ARG 64 HD3 0.10 0.05 0.09 -0.04 3.22 3.42 2b1xA1 TYR 65 H 0.09 0.21 0.20 -0.55 8.29 8.24 2b1xA1 TYR 65 HA 0.12 0.33 1.12 -0.75 4.56 5.38 2b1xA1 TYR 65 HB2 -0.40 -0.12 -0.01 -0.04 3.06 2.50 2b1xA1 TYR 65 HB3 0.05 0.29 -0.16 -0.04 2.98 3.12 2b1xA1 TYR 65 HD2 -0.09 0.05 -0.22 -0.04 7.15 6.84 2b1xA1 TYR 65 HE2 -0.04 0.02 -0.11 -0.04 6.85 6.67 2b1xA1 ILE 66 H 0.32 0.50 0.09 -0.55 8.25 8.62 2b1xA1 ILE 66 HA 0.12 0.08 0.41 -0.75 4.18 4.04 2b1xA1 ILE 66 HB 0.18 -0.05 0.11 -0.04 1.89 2.09 2b1xA1 ILE 66 HG12 0.02 0.08 0.07 -0.04 1.49 1.61 2b1xA1 ILE 66 HG13 -0.06 -0.07 -0.34 -0.04 1.21 0.70 2b1xA1 ILE 66 HG23 0.10 -0.00 -0.01 -0.04 0.93 0.98 2b1xA1 ILE 66 HD13 -0.21 -0.00 -0.19 -0.04 0.88 0.44 2b1xA1 SER 67 H -0.03 0.12 0.00 -0.55 8.46 8.00 2b1xA1 SER 67 HA -0.27 0.13 0.33 -0.75 4.49 3.93 2b1xA1 SER 67 HB2 -0.02 0.08 0.12 -0.04 3.95 4.09 2b1xA1 SER 67 HB3 -0.12 -0.00 0.20 -0.04 3.93 3.97 2b1xA1 GLU 68 H 0.03 0.09 0.19 -0.55 8.60 8.37 2b1xA1 GLU 68 HA 0.12 0.10 0.43 -0.75 4.29 4.19 2b1xA1 GLU 68 HB2 0.04 -0.01 0.07 -0.04 2.09 2.15 2b1xA1 GLU 68 HB3 0.05 -0.02 0.08 -0.04 1.99 2.07 2b1xA1 GLU 68 HG2 0.04 -0.03 0.03 -0.04 2.34 2.34 2b1xA1 GLU 68 HG3 0.03 0.04 0.02 -0.04 2.34 2.39 2b1xA1 ASP 69 H 0.13 0.45 -0.15 -0.55 8.40 8.27 2b1xA1 ASP 69 HA -0.05 0.05 0.68 -0.75 4.63 4.55 2b1xA1 ASP 69 HB2 0.22 0.16 0.14 -0.04 2.71 3.19 2b1xA1 ASP 69 HB3 -0.16 -0.02 -0.11 -0.04 2.70 2.37 2b1xA1 GLN 70 H -0.30 0.13 0.19 -0.55 8.47 7.94 2b1xA1 GLN 70 HA -0.50 0.31 0.79 -0.75 4.36 4.21 2b1xA1 GLN 70 HB2 -0.12 0.07 -0.02 -0.04 2.15 2.04 2b1xA1 GLN 70 HB3 -0.25 -0.07 0.13 -0.04 2.02 1.79 2b1xA1 GLN 70 HG2 -0.36 -0.01 -0.15 -0.04 2.40 1.84 2b1xA1 GLN 70 HG3 -0.80 0.06 -0.10 -0.04 2.39 1.51 2b1xA1 GLN 70 HE21 0.04 -0.04 -0.03 -0.04 6.97 6.89 2b1xA1 GLN 70 HE22 0.11 0.02 -0.08 -0.04 7.69 7.70 2b1xA1 PHE 71 H -0.20 0.86 0.35 -0.55 8.34 8.80 2b1xA1 PHE 71 HA -0.15 0.17 0.96 -0.75 4.62 4.85 2b1xA1 PHE 71 HB2 -0.15 0.01 -0.15 -0.04 3.15 2.82 2b1xA1 PHE 71 HB3 -0.13 -0.01 -0.28 -0.04 3.06 2.61 2b1xA1 PHE 71 HD2 -0.10 0.01 -0.49 -0.04 7.28 6.66 2b1xA1 PHE 71 HE2 -0.05 0.05 -0.21 -0.04 7.38 7.13 2b1xA1 PHE 71 HZ -0.06 0.03 -0.11 -0.04 7.32 7.14 2b1xA1 ILE 72 H -0.06 0.67 0.24 -0.55 8.25 8.54 2b1xA1 ILE 72 HA -0.05 0.21 0.86 -0.75 4.18 4.45 2b1xA1 ILE 72 HB -0.10 -0.05 0.06 -0.04 1.89 1.76 2b1xA1 ILE 72 HG12 -0.42 0.03 -0.12 -0.04 1.49 0.94 2b1xA1 ILE 72 HG13 -0.29 -0.02 -0.10 -0.04 1.21 0.76 2b1xA1 ILE 72 HG23 -0.17 -0.01 -0.30 -0.04 0.93 0.41 2b1xA1 ILE 72 HD13 -0.98 -0.03 -0.20 -0.04 0.88 -0.37 2b1xA1 VAL 73 H 0.05 0.77 0.30 -0.55 8.24 8.81 2b1xA1 VAL 73 HA -0.06 0.32 1.05 -0.75 4.13 4.69 2b1xA1 VAL 73 HB -0.02 -0.02 0.09 -0.04 2.12 2.13 2b1xA1 VAL 73 HG13 -0.08 -0.01 -0.17 -0.04 0.97 0.67 2b1xA1 VAL 73 HG23 -0.08 -0.00 -0.24 -0.04 0.95 0.59 2b1xA1 CYS 74 H -0.03 0.56 0.26 -0.55 8.50 8.74 2b1xA1 CYS 74 HA 0.12 0.25 1.03 -0.75 4.58 5.22 2b1xA1 CYS 74 HB2 0.23 0.18 -0.06 -0.04 2.97 3.28 2b1xA1 CYS 74 HB3 0.29 -0.09 -0.31 -0.04 2.97 2.82 2b1xA1 ARG 75 H 0.08 0.59 0.22 -0.55 8.46 8.80 2b1xA1 ARG 75 HA 0.02 0.20 0.73 -0.75 4.34 4.54 2b1xA1 ARG 75 HB2 0.02 0.16 0.00 -0.04 1.90 2.04 2b1xA1 ARG 75 HB3 0.03 0.03 0.05 -0.04 1.80 1.87 2b1xA1 ARG 75 HG2 0.01 -0.11 -0.25 -0.04 1.67 1.29 2b1xA1 ARG 75 HG3 0.00 0.03 -0.29 -0.04 1.67 1.38 2b1xA1 ARG 75 HD2 0.01 -0.14 -0.51 -0.04 3.22 2.53 2b1xA1 ARG 75 HD3 -0.00 -0.04 -0.11 -0.04 3.22 3.03 2b1xA1 ASP 76 H 0.03 0.65 0.10 -0.55 8.40 8.64 2b1xA1 ASP 76 HA 0.05 0.19 0.35 -0.75 4.63 4.47 2b1xA1 ASP 76 HB2 0.05 -0.24 -0.18 -0.04 2.71 2.30 2b1xA1 ASP 76 HB3 0.09 0.31 -0.17 -0.04 2.70 2.89 2b1xA1 GLU 77 H -0.01 0.10 0.12 -0.55 8.60 8.27 2b1xA1 GLU 77 HA 0.00 0.16 0.38 -0.75 4.29 4.07 2b1xA1 GLU 77 HB2 -0.02 -0.04 0.12 -0.04 2.09 2.11 2b1xA1 GLU 77 HB3 -0.01 0.06 0.14 -0.04 1.99 2.14 2b1xA1 GLU 77 HG2 -0.05 -0.04 0.13 -0.04 2.34 2.34 2b1xA1 GLU 77 HG3 -0.07 0.01 0.12 -0.04 2.34 2.37 2b1xA1 GLY 78 H 0.01 -0.02 -0.32 -0.55 8.43 7.55 2b1xA1 GLY 78 HA2 0.00 0.20 0.73 -0.51 4.01 4.43 2b1xA1 GLY 78 HA3 0.00 -0.00 0.27 -0.51 4.01 3.78 2b1xA1 GLY 79 H 0.01 0.46 -0.31 -0.55 8.43 8.05 2b1xA1 GLY 79 HA2 0.00 0.08 0.21 -0.51 4.01 3.79 2b1xA1 GLY 79 HA3 -0.00 0.13 0.49 -0.51 4.01 4.12 2b1xA1 GLU 80 H 0.01 -0.11 -0.23 -0.55 8.60 7.72 2b1xA1 GLU 80 HA -0.01 0.17 0.64 -0.75 4.29 4.34 2b1xA1 GLU 80 HB2 0.00 0.00 -0.06 -0.04 2.09 2.00 2b1xA1 GLU 80 HB3 0.01 -0.09 -0.05 -0.04 1.99 1.82 2b1xA1 GLU 80 HG2 -0.01 0.24 -0.16 -0.04 2.34 2.38 2b1xA1 GLU 80 HG3 -0.00 -0.01 0.04 -0.04 2.34 2.32 2b1xA1 ILE 81 H -0.02 0.12 0.16 -0.55 8.25 7.96 2b1xA1 ILE 81 HA -0.02 0.32 0.82 -0.75 4.18 4.55 2b1xA1 ILE 81 HB -0.03 -0.07 0.07 -0.04 1.89 1.82 2b1xA1 ILE 81 HG12 -0.03 -0.03 0.02 -0.04 1.49 1.41 2b1xA1 ILE 81 HG13 -0.04 -0.07 -0.06 -0.04 1.21 1.00 2b1xA1 ILE 81 HG23 -0.05 0.01 -0.22 -0.04 0.93 0.62 2b1xA1 ILE 81 HD13 -0.02 0.02 -0.12 -0.04 0.88 0.71 2b1xA1 ARG 82 H -0.06 0.71 0.38 -0.55 8.46 8.94 2b1xA1 ARG 82 HA -0.13 0.14 0.82 -0.75 4.34 4.42 2b1xA1 ARG 82 HB2 -0.24 -0.02 -0.05 -0.04 1.90 1.55 2b1xA1 ARG 82 HB3 -0.62 0.03 -0.11 -0.04 1.80 1.05 2b1xA1 ARG 82 HG2 -0.01 -0.05 -0.43 -0.04 1.67 1.15 2b1xA1 ARG 82 HG3 0.10 0.06 -0.07 -0.04 1.67 1.72 2b1xA1 ARG 82 HD2 0.09 0.14 -0.05 -0.04 3.22 3.37 2b1xA1 ARG 82 HD3 -0.02 0.06 -0.08 -0.04 3.22 3.13 2b1xA1 GLY 83 H -0.21 0.24 0.10 -0.55 8.43 8.01 2b1xA1 GLY 83 HA2 -0.15 0.40 0.75 -0.51 4.01 4.50 2b1xA1 GLY 83 HA3 -0.14 -0.02 0.31 -0.51 4.01 3.65 2b1xA1 HIS 84 H -0.04 0.70 0.18 -0.55 8.41 8.70 2b1xA1 HIS 84 HA 0.04 0.25 0.78 -0.75 4.63 4.94 2b1xA1 HIS 84 HB2 -0.17 -0.12 -0.03 -0.04 3.26 2.90 2b1xA1 HIS 84 HB3 -0.13 0.05 -0.18 -0.04 3.20 2.90 2b1xA1 HIS 84 HD2 -0.05 -0.04 -0.20 -0.04 6.97 6.63 2b1xA1 HIS 84 HE1 0.04 0.25 -0.51 -0.04 7.75 7.48 2b1xA1 LEU 85 H 0.10 0.83 0.17 -0.55 8.37 8.93 2b1xA1 LEU 85 HA -0.68 0.12 0.55 -0.75 4.35 3.58 2b1xA1 LEU 85 HB2 -0.13 0.08 0.05 -0.04 1.64 1.60 2b1xA1 LEU 85 HB3 -0.10 -0.08 0.18 -0.04 1.64 1.59 2b1xA1 LEU 85 HG -0.26 -0.05 -0.24 -0.04 1.64 1.05 2b1xA1 LEU 85 HD13 -0.61 0.05 -0.01 -0.04 0.93 0.32 2b1xA1 LEU 85 HD23 -0.09 0.00 -0.03 -0.04 0.89 0.72 2b1xA1 ASN 86 H -0.41 0.76 0.33 -0.55 8.53 8.67 2b1xA1 ASN 86 HA -0.26 0.02 0.35 -0.75 4.76 4.11 2b1xA1 ASN 86 HB2 -0.25 -0.01 -0.11 -0.04 2.88 2.47 2b1xA1 ASN 86 HB3 -0.24 0.06 0.11 -0.04 2.79 2.68 2b1xA1 ASN 86 HD21 -0.12 0.50 0.15 -0.04 7.03 7.53 2b1xA1 ASN 86 HD22 -0.15 0.03 0.00 -0.04 7.74 7.58 2b1xA1 ALA 87 H -0.19 0.61 -0.10 -0.55 8.40 8.18 2b1xA1 ALA 87 HA -0.09 0.21 0.48 -0.75 4.34 4.18 2b1xA1 ALA 87 HB3 -0.10 0.01 -0.17 -0.04 1.41 1.11 2b1xA1 CYS 88 H -0.04 0.79 -0.01 -0.55 8.50 8.68 2b1xA1 CYS 88 HA -0.02 0.08 0.43 -0.75 4.58 4.32 2b1xA1 CYS 88 HB2 0.08 0.17 0.06 -0.04 2.97 3.24 2b1xA1 CYS 88 HB3 0.03 -0.28 0.12 -0.04 2.97 2.80 2b1xA1 ARG 89 H 0.36 0.16 0.14 -0.55 8.46 8.57 2b1xA1 ARG 89 HA 0.18 0.19 0.34 -0.75 4.34 4.30 2b1xA1 ARG 89 HB2 0.72 -0.05 0.06 -0.04 1.90 2.59 2b1xA1 ARG 89 HB3 0.72 0.03 0.09 -0.04 1.80 2.59 2b1xA1 ARG 89 HG2 0.28 -0.15 -0.11 -0.04 1.67 1.65 2b1xA1 ARG 89 HG3 0.44 0.19 -0.38 -0.04 1.67 1.89 2b1xA1 ARG 89 HD2 0.13 0.00 -0.06 -0.04 3.22 3.26 2b1xA1 ARG 89 HD3 0.12 0.05 0.05 -0.04 3.22 3.40 2b1xA1 HIS 90 H -0.17 -0.15 -0.39 -0.55 8.41 7.17 2b1xA1 HIS 90 HA -0.68 0.19 0.50 -0.75 4.63 3.89 2b1xA1 HIS 90 HB2 -2.93 0.02 0.05 -0.04 3.26 0.36 2b1xA1 HIS 90 HB3 -0.92 -0.21 0.13 -0.04 3.20 2.16 2b1xA1 HIS 90 HD2 -0.48 0.06 -0.01 -0.04 6.97 6.49 2b1xA1 HIS 90 HE1 -1.83 0.02 -0.06 -0.04 7.75 5.84 2b1xA1 ARG 91 H -0.24 -0.09 -0.01 -0.55 8.46 7.57 2b1xA1 ARG 91 HA -0.24 0.34 0.83 -0.75 4.34 4.52 2b1xA1 ARG 91 HB2 -0.54 -0.04 -0.09 -0.04 1.90 1.19 2b1xA1 ARG 91 HB3 0.01 -0.08 0.02 -0.04 1.80 1.71 2b1xA1 ARG 91 HG2 0.03 -0.03 0.02 -0.04 1.67 1.65 2b1xA1 ARG 91 HG3 -0.03 0.04 0.12 -0.04 1.67 1.77 2b1xA1 ARG 91 HD2 -0.11 0.00 0.02 -0.04 3.22 3.08 2b1xA1 ARG 91 HD3 -0.27 0.15 0.05 -0.04 3.22 3.11 2b1xA1 GLY 92 H -0.06 0.14 -0.16 -0.55 8.43 7.81 2b1xA1 GLY 92 HA2 -0.03 0.25 0.19 -0.51 4.01 3.91 2b1xA1 GLY 92 HA3 -0.03 0.11 0.15 -0.51 4.01 3.73 2b1xA1 MET 93 H 0.04 -0.13 -0.19 -0.55 8.47 7.65 2b1xA1 MET 93 HA -0.00 0.18 0.55 -0.75 4.52 4.49 2b1xA1 MET 93 HB2 0.13 -0.04 0.05 -0.04 2.15 2.25 2b1xA1 MET 93 HB3 0.08 -0.11 -0.04 -0.04 2.03 1.92 2b1xA1 MET 93 HG2 -0.01 0.15 0.11 -0.04 2.63 2.84 2b1xA1 MET 93 HG3 -0.04 0.04 0.09 -0.04 2.56 2.62 2b1xA1 MET 93 HE3 -0.03 0.05 0.03 -0.04 2.10 2.11 2b1xA1 GLN 94 H -0.03 0.12 0.18 -0.55 8.47 8.20 2b1xA1 GLN 94 HA -0.09 0.40 0.54 -0.75 4.36 4.46 2b1xA1 GLN 94 HB2 -0.03 -0.09 0.07 -0.04 2.15 2.06 2b1xA1 GLN 94 HB3 -0.06 0.07 -0.12 -0.04 2.02 1.88 2b1xA1 GLN 94 HG2 -0.08 0.16 0.13 -0.04 2.40 2.57 2b1xA1 GLN 94 HG3 -0.05 -0.04 0.15 -0.04 2.39 2.42 2b1xA1 GLN 94 HE21 0.01 -0.01 0.03 -0.04 6.97 6.95 2b1xA1 GLN 94 HE22 -0.04 0.06 0.04 -0.04 7.69 7.71 2b1xA1 VAL 95 H -0.14 0.20 -0.07 -0.55 8.24 7.68 2b1xA1 VAL 95 HA 0.04 0.12 0.56 -0.75 4.13 4.10 2b1xA1 VAL 95 HB 0.10 -0.05 -0.18 -0.04 2.12 1.96 2b1xA1 VAL 95 HG13 0.00 0.00 -0.16 -0.04 0.97 0.77 2b1xA1 VAL 95 HG23 -0.37 0.02 -0.21 -0.04 0.95 0.35 2b1xA1 CYS 96 H -0.12 0.17 -0.26 -0.55 8.50 7.74 2b1xA1 CYS 96 HA 0.04 0.08 0.44 -0.75 4.58 4.38 2b1xA1 CYS 96 HB2 -0.32 0.06 -0.17 -0.04 2.97 2.50 2b1xA1 CYS 96 HB3 -0.31 0.01 -0.03 -0.04 2.97 2.59 2b1xA1 ARG 97 H 0.05 0.13 -0.01 -0.55 8.46 8.08 2b1xA1 ARG 97 HA 0.02 0.27 0.88 -0.75 4.34 4.75 2b1xA1 ARG 97 HB2 0.03 -0.03 0.04 -0.04 1.90 1.91 2b1xA1 ARG 97 HB3 0.03 0.01 0.14 -0.04 1.80 1.94 2b1xA1 ARG 97 HG2 0.00 0.04 0.03 -0.04 1.67 1.70 2b1xA1 ARG 97 HG3 -0.00 -0.03 -0.21 -0.04 1.67 1.39 2b1xA1 ARG 97 HD2 0.00 -0.00 0.01 -0.04 3.22 3.19 2b1xA1 ARG 97 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.15 2b1xA1 ALA 98 H 0.13 -0.02 -0.11 -0.55 8.40 7.84 2b1xA1 ALA 98 HA 0.09 0.15 0.73 -0.75 4.34 4.55 2b1xA1 ALA 98 HB3 0.18 0.01 0.06 -0.04 1.41 1.63 2b1xA1 GLU 99 H 0.07 0.12 0.18 -0.55 8.60 8.44 2b1xA1 GLU 99 HA 0.09 0.18 0.61 -0.75 4.29 4.42 2b1xA1 GLU 99 HB2 0.05 -0.02 0.14 -0.04 2.09 2.21 2b1xA1 GLU 99 HB3 0.06 0.05 0.15 -0.04 1.99 2.20 2b1xA1 GLU 99 HG2 0.08 0.07 0.01 -0.04 2.34 2.46 2b1xA1 GLU 99 HG3 0.06 -0.05 0.00 -0.04 2.34 2.32 2b1xA1 MET 100 H 0.04 0.15 0.04 -0.55 8.47 8.15 2b1xA1 MET 100 HA -0.27 0.21 0.48 -0.75 4.52 4.19 2b1xA1 MET 100 HB2 -0.16 0.09 0.26 -0.04 2.15 2.30 2b1xA1 MET 100 HB3 -0.04 0.11 0.18 -0.04 2.03 2.24 2b1xA1 MET 100 HG2 -0.01 -0.16 -0.18 -0.04 2.63 2.23 2b1xA1 MET 100 HG3 -0.06 -0.03 -0.13 -0.04 2.56 2.30 2b1xA1 MET 100 HE3 -0.02 -0.02 -0.04 -0.04 2.10 1.99 2b1xA1 GLY 101 H -0.71 0.59 0.38 -0.55 8.43 8.14 2b1xA1 GLY 101 HA2 -0.20 0.02 0.39 -0.51 4.01 3.71 2b1xA1 GLY 101 HA3 -0.30 0.05 0.47 -0.51 4.01 3.72 2b1xA1 ASN 102 H 0.01 0.24 0.16 -0.55 8.53 8.40 2b1xA1 ASN 102 HA 0.09 0.40 0.63 -0.75 4.76 5.13 2b1xA1 ASN 102 HB2 -0.01 0.03 -0.15 -0.04 2.88 2.70 2b1xA1 ASN 102 HB3 0.01 -0.06 0.04 -0.04 2.79 2.74 2b1xA1 ASN 102 HD21 0.02 0.38 -0.10 -0.04 7.03 7.29 2b1xA1 ASN 102 HD22 0.02 -0.04 -0.24 -0.04 7.74 7.43 2b1xA1 THR 103 H 0.15 0.79 0.21 -0.55 8.28 8.89 2b1xA1 THR 103 HA 0.02 0.03 0.47 -0.75 4.39 4.15 2b1xA1 THR 103 HB 0.10 0.07 -0.14 -0.04 4.32 4.31 2b1xA1 THR 103 HG23 -0.57 -0.01 -0.24 -0.04 1.22 0.36 2b1xA1 SER 104 H -0.00 0.15 0.16 -0.55 8.46 8.22 2b1xA1 SER 104 HA -0.10 0.14 0.82 -0.75 4.49 4.59 2b1xA1 SER 104 HB2 0.03 -0.04 0.12 -0.04 3.95 4.02 2b1xA1 SER 104 HB3 0.04 0.05 0.09 -0.04 3.93 4.06 2b1xA1 HIS 105 H -0.10 0.15 0.02 -0.55 8.41 7.94 2b1xA1 HIS 105 HA -0.19 0.17 0.87 -0.75 4.63 4.73 2b1xA1 HIS 105 HB2 -0.06 -0.05 -0.09 -0.04 3.26 3.02 2b1xA1 HIS 105 HB3 -0.02 0.05 -0.14 -0.04 3.20 3.04 2b1xA1 HIS 105 HD2 -0.01 -0.02 -0.35 -0.04 6.97 6.54 2b1xA1 HIS 105 HE1 -0.02 0.00 -0.06 -0.04 7.75 7.62 2b1xA1 PHE 106 H 0.14 0.72 0.19 -0.55 8.34 8.83 2b1xA1 PHE 106 HA 0.04 0.18 0.85 -0.75 4.62 4.94 2b1xA1 PHE 106 HB2 0.03 -0.06 0.04 -0.04 3.15 3.12 2b1xA1 PHE 106 HB3 -0.01 0.11 -0.09 -0.04 3.06 3.03 2b1xA1 PHE 106 HD2 -0.14 0.07 -0.18 -0.04 7.28 6.99 2b1xA1 PHE 106 HE2 -0.52 0.00 -0.20 -0.04 7.38 6.62 2b1xA1 PHE 106 HZ -0.29 0.06 -0.24 -0.04 7.32 6.81 2b1xA1 ARG 107 H 0.18 0.27 0.10 -0.55 8.46 8.45 2b1xA1 ARG 107 HA 0.21 0.19 0.93 -0.75 4.34 4.91 2b1xA1 ARG 107 HB2 0.09 -0.06 -0.09 -0.04 1.90 1.81 2b1xA1 ARG 107 HB3 0.10 0.01 0.06 -0.04 1.80 1.93 2b1xA1 ARG 107 HG2 0.07 -0.01 -0.16 -0.04 1.67 1.53 2b1xA1 ARG 107 HG3 0.12 0.08 -0.19 -0.04 1.67 1.63 2b1xA1 ARG 107 HD2 0.05 0.15 -0.13 -0.04 3.22 3.26 2b1xA1 ARG 107 HD3 0.04 -0.09 -0.12 -0.04 3.22 3.02 2b1xA1 CYS 108 H 0.25 0.63 0.17 -0.55 8.50 9.01 2b1xA1 CYS 108 HA 0.15 0.21 0.44 -0.75 4.58 4.62 2b1xA1 CYS 108 HB2 0.29 0.07 0.07 -0.04 2.97 3.36 2b1xA1 CYS 108 HB3 0.23 -0.13 0.21 -0.04 2.97 3.25 2b1xA1 PRO 109 HA 0.07 0.11 0.31 -0.51 4.44 4.42 2b1xA1 PRO 109 HB2 0.01 0.01 -0.00 -0.04 2.28 2.25 2b1xA1 PRO 109 HB3 0.03 0.03 0.08 -0.04 2.02 2.12 2b1xA1 PRO 109 HG2 0.03 0.04 0.06 -0.04 2.03 2.12 2b1xA1 PRO 109 HG3 0.05 0.08 0.08 -0.04 2.03 2.20 2b1xA1 PRO 109 HD2 0.06 0.05 0.17 -0.04 3.68 3.93 2b1xA1 PRO 109 HD3 0.08 0.24 0.31 -0.04 3.65 4.25 2b1xA1 TYR 110 H 0.15 0.00 -0.31 -0.55 8.29 7.59 2b1xA1 TYR 110 HA -0.16 0.14 0.32 -0.75 4.56 4.11 2b1xA1 TYR 110 HB2 -0.06 0.00 0.07 -0.04 3.06 3.04 2b1xA1 TYR 110 HB3 -0.01 -0.16 0.11 -0.04 2.98 2.87 2b1xA1 TYR 110 HD2 -0.21 -0.00 0.01 -0.04 7.15 6.91 2b1xA1 TYR 110 HE2 -0.08 0.03 -0.02 -0.04 6.85 6.74 2b1xA1 HIS 111 H 0.14 -0.07 0.02 -0.55 8.41 7.97 2b1xA1 HIS 111 HA 0.05 0.39 1.10 -0.75 4.63 5.42 2b1xA1 HIS 111 HB2 -0.23 -0.09 0.02 -0.04 3.26 2.92 2b1xA1 HIS 111 HB3 -0.03 0.05 0.13 -0.04 3.20 3.30 2b1xA1 HIS 111 HD2 -0.09 0.03 -0.04 -0.04 6.97 6.82 2b1xA1 HIS 111 HE1 -1.35 0.02 -0.07 -0.04 7.75 6.31 2b1xA1 GLY 112 H 0.15 0.20 -0.06 -0.55 8.43 8.17 2b1xA1 GLY 112 HA2 0.14 0.18 0.25 -0.51 4.01 4.07 2b1xA1 GLY 112 HA3 0.13 0.08 0.43 -0.51 4.01 4.14 2b1xA1 TRP 113 H 0.38 -0.08 -0.07 -0.55 7.97 7.65 2b1xA1 TRP 113 HA -0.15 0.24 0.72 -0.75 4.62 4.68 2b1xA1 TRP 113 HB2 0.04 -0.16 0.15 -0.04 3.23 3.22 2b1xA1 TRP 113 HB3 -0.34 0.07 0.04 -0.04 3.23 2.96 2b1xA1 TRP 113 HD1 -0.13 0.04 -0.11 -0.04 7.22 6.98 2b1xA1 TRP 113 HE1 -0.38 0.07 -0.04 -0.04 10.20 9.80 2b1xA1 TRP 113 HE3 0.04 0.00 0.00 -0.04 7.59 7.59 2b1xA1 TRP 113 HZ2 -0.43 0.03 -0.05 -0.04 7.44 6.94 2b1xA1 TRP 113 HZ3 0.02 0.12 -0.11 -0.04 7.13 7.12 2b1xA1 TRP 113 HH2 -0.50 0.08 -0.09 -0.04 7.19 6.65 2b1xA1 THR 114 H -0.18 0.59 0.43 -0.55 8.28 8.57 2b1xA1 THR 114 HA 0.12 0.23 0.99 -0.75 4.39 4.97 2b1xA1 THR 114 HB -0.05 -0.14 0.16 -0.04 4.32 4.25 2b1xA1 THR 114 HG23 0.06 -0.01 -0.22 -0.04 1.22 1.01 2b1xA1 TYR 115 H 0.32 0.77 0.33 -0.55 8.29 9.16 2b1xA1 TYR 115 HA 0.07 0.19 1.04 -0.75 4.56 5.11 2b1xA1 TYR 115 HB2 0.15 -0.03 0.06 -0.04 3.06 3.20 2b1xA1 TYR 115 HB3 0.03 0.10 -0.16 -0.04 2.98 2.91 2b1xA1 TYR 115 HD2 0.11 0.15 -0.13 -0.04 7.15 7.24 2b1xA1 TYR 115 HE2 0.22 0.14 -0.03 -0.04 6.85 7.14 2b1xA1 SER 116 H 0.07 0.49 0.24 -0.55 8.46 8.72 2b1xA1 SER 116 HA -0.46 0.20 0.81 -0.75 4.49 4.28 2b1xA1 SER 116 HB2 -0.06 0.09 0.17 -0.04 3.95 4.11 2b1xA1 SER 116 HB3 -0.01 -0.12 0.14 -0.04 3.93 3.89 2b1xA1 ASN 117 H -0.25 0.53 0.23 -0.55 8.53 8.49 2b1xA1 ASN 117 HA 0.24 0.16 0.39 -0.75 4.76 4.79 2b1xA1 ASN 117 HB2 0.14 0.06 -0.03 -0.04 2.88 3.01 2b1xA1 ASN 117 HB3 -0.23 0.10 -0.14 -0.04 2.79 2.48 2b1xA1 ASN 117 HD21 -0.05 -0.12 0.09 -0.04 7.03 6.92 2b1xA1 ASN 117 HD22 -0.06 0.48 0.24 -0.04 7.74 8.35 2b1xA1 THR 118 H -0.00 -0.02 -0.34 -0.55 8.28 7.37 2b1xA1 THR 118 HA 0.12 0.11 0.50 -0.75 4.39 4.36 2b1xA1 THR 118 HB 0.00 -0.09 0.06 -0.04 4.32 4.25 2b1xA1 THR 118 HG23 0.04 -0.17 -0.16 -0.04 1.22 0.88 2b1xA1 GLY 119 H -0.00 0.58 -0.46 -0.55 8.43 8.00 2b1xA1 GLY 119 HA2 -0.43 0.03 0.21 -0.51 4.01 3.31 2b1xA1 GLY 119 HA3 -0.02 0.27 0.69 -0.51 4.01 4.44 2b1xA1 SER 120 H 0.05 -0.03 -0.25 -0.55 8.46 7.68 2b1xA1 SER 120 HA 0.08 0.11 0.42 -0.75 4.49 4.35 2b1xA1 SER 120 HB2 0.03 -0.13 0.04 -0.04 3.95 3.84 2b1xA1 SER 120 HB3 0.02 0.12 -0.11 -0.04 3.93 3.91 2b1xA1 LEU 121 H 0.10 0.20 0.14 -0.55 8.37 8.27 2b1xA1 LEU 121 HA -0.25 0.10 0.69 -0.75 4.35 4.14 2b1xA1 LEU 121 HB2 0.06 0.25 0.01 -0.04 1.64 1.92 2b1xA1 LEU 121 HB3 -0.05 0.03 0.04 -0.04 1.64 1.62 2b1xA1 LEU 121 HG -0.40 -0.10 -0.27 -0.04 1.64 0.83 2b1xA1 LEU 121 HD13 -0.72 0.04 -0.01 -0.04 0.93 0.20 2b1xA1 LEU 121 HD23 -0.51 0.03 -0.04 -0.04 0.89 0.33 2b1xA1 VAL 122 H -0.14 0.63 0.45 -0.55 8.24 8.63 2b1xA1 VAL 122 HA -0.07 0.20 0.87 -0.75 4.13 4.38 2b1xA1 VAL 122 HB 0.00 -0.01 0.05 -0.04 2.12 2.12 2b1xA1 VAL 122 HG13 0.02 0.02 -0.15 -0.04 0.97 0.82 2b1xA1 VAL 122 HG23 0.10 0.01 -0.16 -0.04 0.95 0.86 2b1xA1 GLY 123 H -0.20 0.33 0.26 -0.55 8.43 8.27 2b1xA1 GLY 123 HA2 -0.16 0.13 0.79 -0.51 4.01 4.26 2b1xA1 GLY 123 HA3 -0.12 0.04 0.32 -0.51 4.01 3.75 2b1xA1 VAL 124 H -0.24 0.21 0.08 -0.55 8.24 7.74 2b1xA1 VAL 124 HA -0.42 0.21 0.81 -0.75 4.13 3.97 2b1xA1 VAL 124 HB -0.48 -0.07 0.06 -0.04 2.12 1.59 2b1xA1 VAL 124 HG13 -0.65 0.01 -0.18 -0.04 0.97 0.10 2b1xA1 VAL 124 HG23 -1.29 -0.01 -0.19 -0.04 0.95 -0.58 2b1xA1 PRO 125 HA 0.00 -0.03 0.58 -0.51 4.44 4.49 2b1xA1 PRO 125 HB2 0.11 0.07 0.06 -0.04 2.28 2.48 2b1xA1 PRO 125 HB3 0.06 0.01 0.09 -0.04 2.02 2.13 2b1xA1 PRO 125 HG2 0.13 0.29 0.11 -0.04 2.03 2.52 2b1xA1 PRO 125 HG3 0.05 0.02 0.00 -0.04 2.03 2.06 2b1xA1 PRO 125 HD2 0.23 0.07 -0.02 -0.04 3.68 3.92 2b1xA1 PRO 125 HD3 0.02 0.25 -0.15 -0.04 3.65 3.74 2b1xA1 ALA 126 H 0.02 0.14 0.22 -0.55 8.40 8.23 2b1xA1 ALA 126 HA 0.03 -0.05 0.39 -0.75 4.34 3.95 2b1xA1 ALA 126 HB3 0.05 0.08 0.03 -0.04 1.41 1.53 2b1xA1 GLY 127 H -0.01 0.33 -0.12 -0.55 8.43 8.08 2b1xA1 GLY 127 HA2 0.03 0.10 0.24 -0.51 4.01 3.87 2b1xA1 GLY 127 HA3 -0.06 0.12 0.29 -0.51 4.01 3.85 2b1xA1 LYS 128 H 0.01 0.01 -0.30 -0.55 8.42 7.59 2b1xA1 LYS 128 HA 0.01 0.10 0.70 -0.75 4.32 4.38 2b1xA1 LYS 128 HB2 0.00 0.10 -0.06 -0.04 1.87 1.87 2b1xA1 LYS 128 HB3 -0.00 0.09 0.02 -0.04 1.79 1.86 2b1xA1 LYS 128 HG2 -0.01 0.11 0.03 -0.04 1.46 1.55 2b1xA1 LYS 128 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.45 2b1xA1 LYS 128 HD2 0.01 -0.30 0.01 -0.04 1.69 1.37 2b1xA1 LYS 128 HD3 0.00 0.17 0.09 -0.04 1.68 1.90 2b1xA1 LYS 128 HE2 0.01 -0.18 0.17 -0.04 2.99 2.94 2b1xA1 LYS 128 HE3 -0.00 0.13 0.08 -0.04 2.99 3.15 2b1xA1 ASP 129 H 0.01 -0.04 -0.01 -0.55 8.40 7.82 2b1xA1 ASP 129 HA -0.01 0.12 0.31 -0.75 4.63 4.30 2b1xA1 ASP 129 HB2 0.00 -0.06 0.14 -0.04 2.71 2.74 2b1xA1 ASP 129 HB3 -0.01 0.08 0.05 -0.04 2.70 2.78 2b1xA1 ALA 130 H 0.01 0.47 -0.02 -0.55 8.40 8.31 2b1xA1 ALA 130 HA -0.12 0.19 0.79 -0.75 4.34 4.45 2b1xA1 ALA 130 HB3 -0.17 0.01 0.04 -0.04 1.41 1.26 2b1xA1 TYR 131 H 0.12 0.20 -0.14 -0.55 8.29 7.93 2b1xA1 TYR 131 HA -0.03 0.25 0.74 -0.75 4.56 4.77 2b1xA1 TYR 131 HB2 -0.07 0.12 0.15 -0.04 3.06 3.22 2b1xA1 TYR 131 HB3 -0.06 -0.17 0.13 -0.04 2.98 2.83 2b1xA1 TYR 131 HD2 -0.05 0.02 -0.13 -0.04 7.15 6.95 2b1xA1 TYR 131 HE2 0.03 0.06 -0.08 -0.04 6.85 6.81 2b1xA1 GLY 132 H 0.03 0.31 -0.22 -0.55 8.43 8.00 2b1xA1 GLY 132 HA2 0.01 0.11 0.38 -0.51 4.01 4.00 2b1xA1 GLY 132 HA3 0.02 0.04 0.35 -0.51 4.01 3.91 2b1xA1 ASN 133 H 0.05 0.55 -0.02 -0.55 8.53 8.55 2b1xA1 ASN 133 HA -0.01 -0.03 0.23 -0.75 4.76 4.20 2b1xA1 ASN 133 HB2 0.00 0.16 -0.13 -0.04 2.88 2.87 2b1xA1 ASN 133 HB3 -0.01 -0.01 0.17 -0.04 2.79 2.90 2b1xA1 ASN 133 HD21 -0.01 -0.07 -0.07 -0.04 7.03 6.84 2b1xA1 ASN 133 HD22 -0.01 0.07 -0.11 -0.04 7.74 7.65 2b1xA1 GLN 134 H 0.06 0.49 -0.36 -0.55 8.47 8.12 2b1xA1 GLN 134 HA 0.03 0.16 0.71 -0.75 4.36 4.50 2b1xA1 GLN 134 HB2 0.07 0.08 0.04 -0.04 2.15 2.30 2b1xA1 GLN 134 HB3 0.05 -0.08 0.11 -0.04 2.02 2.05 2b1xA1 GLN 134 HG2 0.03 0.20 -0.04 -0.04 2.40 2.55 2b1xA1 GLN 134 HG3 0.03 -0.07 0.01 -0.04 2.39 2.31 2b1xA1 GLN 134 HE21 0.01 -0.10 -0.04 -0.04 6.97 6.80 2b1xA1 GLN 134 HE22 0.01 0.42 -0.04 -0.04 7.69 8.05 2b1xA1 LEU 135 H -0.01 0.02 -0.14 -0.55 8.37 7.69 2b1xA1 LEU 135 HA 0.03 0.12 0.62 -0.75 4.35 4.37 2b1xA1 LEU 135 HB2 -0.26 0.02 0.03 -0.04 1.64 1.40 2b1xA1 LEU 135 HB3 -0.37 -0.07 0.05 -0.04 1.64 1.21 2b1xA1 LEU 135 HG -0.21 0.02 -0.39 -0.04 1.64 1.02 2b1xA1 LEU 135 HD13 -0.32 0.02 -0.06 -0.04 0.93 0.53 2b1xA1 LEU 135 HD23 -1.13 -0.01 -0.11 -0.04 0.89 -0.41 2b1xA1 LYS 136 H 0.15 0.23 0.12 -0.55 8.42 8.37 2b1xA1 LYS 136 HA 0.01 0.11 0.65 -0.75 4.32 4.34 2b1xA1 LYS 136 HB2 0.06 0.13 0.10 -0.04 1.87 2.12 2b1xA1 LYS 136 HB3 0.11 -0.00 0.20 -0.04 1.79 2.05 2b1xA1 LYS 136 HG2 -0.01 -0.21 -0.12 -0.04 1.46 1.08 2b1xA1 LYS 136 HG3 0.00 0.04 0.02 -0.04 1.46 1.47 2b1xA1 LYS 136 HD2 0.01 0.05 0.00 -0.04 1.69 1.71 2b1xA1 LYS 136 HD3 0.00 0.04 0.02 -0.04 1.68 1.70 2b1xA1 LYS 136 HE2 -0.03 0.05 -0.03 -0.04 2.99 2.95 2b1xA1 LYS 136 HE3 -0.04 -0.06 -0.09 -0.04 2.99 2.77 2b1xA1 LYS 137 H -0.05 0.28 0.11 -0.55 8.42 8.21 2b1xA1 LYS 137 HA -0.04 0.06 0.18 -0.75 4.32 3.78 2b1xA1 LYS 137 HB2 -0.08 -0.02 0.10 -0.04 1.87 1.83 2b1xA1 LYS 137 HB3 -0.12 0.19 -0.02 -0.04 1.79 1.79 2b1xA1 LYS 137 HG2 -0.31 -0.03 -0.12 -0.04 1.46 0.95 2b1xA1 LYS 137 HG3 -0.17 0.07 0.01 -0.04 1.46 1.32 2b1xA1 LYS 137 HD2 -0.26 0.00 -0.44 -0.04 1.69 0.95 2b1xA1 LYS 137 HD3 -0.33 -0.11 -0.24 -0.04 1.68 0.96 2b1xA1 LYS 137 HE2 -0.11 0.05 -0.04 -0.04 2.99 2.85 2b1xA1 LYS 137 HE3 -0.14 0.13 -0.26 -0.04 2.99 2.68 2b1xA1 SER 138 H -0.02 0.08 -0.18 -0.55 8.46 7.79 2b1xA1 SER 138 HA -0.01 0.06 0.36 -0.75 4.49 4.15 2b1xA1 SER 138 HB2 -0.03 0.06 0.07 -0.04 3.95 4.01 2b1xA1 SER 138 HB3 -0.02 -0.00 0.07 -0.04 3.93 3.93 2b1xA1 ASP 139 H -0.07 0.28 -0.40 -0.55 8.40 7.66 2b1xA1 ASP 139 HA -0.33 0.14 0.81 -0.75 4.63 4.50 2b1xA1 ASP 139 HB2 -0.28 0.14 0.11 -0.04 2.71 2.64 2b1xA1 ASP 139 HB3 -0.96 0.01 0.10 -0.04 2.70 1.81 2b1xA1 TRP 140 H 0.04 0.49 -0.24 -0.55 7.97 7.71 2b1xA1 TRP 140 HA 0.12 0.28 0.88 -0.75 4.62 5.15 2b1xA1 TRP 140 HB2 0.00 -0.05 0.08 -0.04 3.23 3.22 2b1xA1 TRP 140 HB3 0.36 -0.08 0.11 -0.04 3.23 3.57 2b1xA1 TRP 140 HD1 -0.06 0.16 -0.17 -0.04 7.22 7.11 2b1xA1 TRP 140 HE1 0.03 -0.08 -0.04 -0.04 10.20 10.08 2b1xA1 TRP 140 HE3 0.17 -0.01 0.04 -0.04 7.59 7.76 2b1xA1 TRP 140 HZ2 0.07 -0.05 -0.01 -0.04 7.44 7.41 2b1xA1 TRP 140 HZ3 0.08 0.02 0.04 -0.04 7.13 7.23 2b1xA1 TRP 140 HH2 0.06 -0.03 0.01 -0.04 7.19 7.20 2b1xA1 ASN 141 H 0.05 0.16 -0.21 -0.55 8.53 7.99 2b1xA1 ASN 141 HA 0.27 -0.10 0.64 -0.75 4.76 4.82 2b1xA1 ASN 141 HB2 0.04 0.08 -0.03 -0.04 2.88 2.93 2b1xA1 ASN 141 HB3 0.08 0.13 -0.04 -0.04 2.79 2.93 2b1xA1 ASN 141 HD21 0.01 -0.10 0.04 -0.04 7.03 6.94 2b1xA1 ASN 141 HD22 0.02 0.09 -0.01 -0.04 7.74 7.79 2b1xA1 LEU 142 H 0.07 0.42 0.22 -0.55 8.37 8.54 2b1xA1 LEU 142 HA -0.09 0.03 0.48 -0.75 4.35 4.02 2b1xA1 LEU 142 HB2 -0.26 -0.05 0.07 -0.04 1.64 1.36 2b1xA1 LEU 142 HB3 -0.19 0.09 -0.04 -0.04 1.64 1.47 2b1xA1 LEU 142 HG -0.65 -0.01 0.03 -0.04 1.64 0.97 2b1xA1 LEU 142 HD13 -0.53 -0.01 -0.11 -0.04 0.93 0.23 2b1xA1 LEU 142 HD23 -0.83 0.01 -0.07 -0.04 0.89 -0.04 2b1xA1 ARG 143 H -0.01 0.12 0.17 -0.55 8.46 8.19 2b1xA1 ARG 143 HA 0.03 0.16 0.47 -0.75 4.34 4.24 2b1xA1 ARG 143 HB2 0.01 -0.11 0.15 -0.04 1.90 1.91 2b1xA1 ARG 143 HB3 0.03 0.12 0.01 -0.04 1.80 1.92 2b1xA1 ARG 143 HG2 0.02 0.05 0.03 -0.04 1.67 1.73 2b1xA1 ARG 143 HG3 0.04 -0.02 0.09 -0.04 1.67 1.74 2b1xA1 ARG 143 HD2 0.04 -0.01 0.01 -0.04 3.22 3.23 2b1xA1 ARG 143 HD3 0.01 -0.04 0.02 -0.04 3.22 3.16 2b1xA1 PRO 144 HA 0.09 0.16 0.56 -0.51 4.44 4.74 2b1xA1 PRO 144 HB2 0.00 0.14 -0.11 -0.04 2.28 2.27 2b1xA1 PRO 144 HB3 0.03 -0.02 0.11 -0.04 2.02 2.09 2b1xA1 PRO 144 HG2 0.01 -0.00 0.06 -0.04 2.03 2.05 2b1xA1 PRO 144 HG3 0.04 0.02 0.08 -0.04 2.03 2.14 2b1xA1 PRO 144 HD2 0.01 0.06 0.17 -0.04 3.68 3.88 2b1xA1 PRO 144 HD3 0.03 0.22 0.27 -0.04 3.65 4.13 2b1xA1 MET 145 H 0.01 0.51 0.18 -0.55 8.47 8.63 2b1xA1 MET 145 HA -0.11 0.07 0.49 -0.75 4.52 4.22 2b1xA1 MET 145 HB2 -0.37 -0.05 -0.03 -0.04 2.15 1.65 2b1xA1 MET 145 HB3 -0.15 -0.06 0.03 -0.04 2.03 1.80 2b1xA1 MET 145 HG2 -0.26 -0.05 -0.08 -0.04 2.63 2.19 2b1xA1 MET 145 HG3 -0.24 0.01 -0.39 -0.04 2.56 1.90 2b1xA1 MET 145 HE3 -1.23 -0.02 -0.20 -0.04 2.10 0.62 2b1xA1 PRO 146 HA -0.09 0.02 0.29 -0.51 4.44 4.15 2b1xA1 PRO 146 HB2 -0.21 0.04 -0.37 -0.04 2.28 1.71 2b1xA1 PRO 146 HB3 -0.15 -0.06 -0.06 -0.04 2.02 1.71 2b1xA1 PRO 146 HG2 -0.11 0.16 0.12 -0.04 2.03 2.16 2b1xA1 PRO 146 HG3 -0.06 0.01 0.09 -0.04 2.03 2.03 2b1xA1 PRO 146 HD2 -0.18 0.12 0.16 -0.04 3.68 3.74 2b1xA1 PRO 146 HD3 -0.01 0.14 0.26 -0.04 3.65 4.00 2b1xA1 ASN 147 H -0.26 0.44 -0.13 -0.55 8.53 8.03 2b1xA1 ASN 147 HA -0.04 0.13 0.72 -0.75 4.76 4.82 2b1xA1 ASN 147 HB2 -0.48 0.10 -0.10 -0.04 2.88 2.36 2b1xA1 ASN 147 HB3 -0.79 -0.13 -0.07 -0.04 2.79 1.76 2b1xA1 ASN 147 HD21 -0.03 0.10 -0.11 -0.04 7.03 6.95 2b1xA1 ASN 147 HD22 -0.22 0.39 -0.00 -0.04 7.74 7.86 2b1xA1 LEU 148 H 0.10 0.26 0.10 -0.55 8.37 8.29 2b1xA1 LEU 148 HA 0.22 0.29 1.04 -0.75 4.35 5.15 2b1xA1 LEU 148 HB2 -0.04 0.02 -0.14 -0.04 1.64 1.44 2b1xA1 LEU 148 HB3 0.01 -0.01 0.05 -0.04 1.64 1.65 2b1xA1 LEU 148 HG 0.02 -0.01 -0.19 -0.04 1.64 1.42 2b1xA1 LEU 148 HD13 -0.07 0.03 -0.14 -0.04 0.93 0.71 2b1xA1 LEU 148 HD23 -0.06 -0.02 -0.25 -0.04 0.89 0.52 2b1xA1 ALA 149 H 0.25 0.71 0.32 -0.55 8.40 9.14 2b1xA1 ALA 149 HA 0.03 0.11 0.64 -0.75 4.34 4.36 2b1xA1 ALA 149 HB3 -0.21 0.01 -0.06 -0.04 1.41 1.10 2b1xA1 SER 150 H -0.02 0.21 0.18 -0.55 8.46 8.29 2b1xA1 SER 150 HA 0.09 0.45 0.91 -0.75 4.49 5.19 2b1xA1 SER 150 HB2 -0.02 0.01 -0.05 -0.04 3.95 3.84 2b1xA1 SER 150 HB3 -0.04 -0.07 -0.12 -0.04 3.93 3.66 2b1xA1 TYR 151 H 0.21 0.63 0.15 -0.55 8.29 8.73 2b1xA1 TYR 151 HA -0.06 0.13 0.52 -0.75 4.56 4.39 2b1xA1 TYR 151 HB2 -0.14 0.00 -0.05 -0.04 3.06 2.84 2b1xA1 TYR 151 HB3 -0.01 0.03 0.05 -0.04 2.98 3.02 2b1xA1 TYR 151 HD2 -0.05 0.01 -0.08 -0.04 7.15 6.99 2b1xA1 TYR 151 HE2 -0.06 0.01 -0.09 -0.04 6.85 6.67 2b1xA1 LYS 152 H -0.45 0.19 -0.03 -0.55 8.42 7.57 2b1xA1 LYS 152 HA -0.28 0.07 0.27 -0.75 4.32 3.63 2b1xA1 LYS 152 HB2 -0.28 0.08 -0.14 -0.04 1.87 1.50 2b1xA1 LYS 152 HB3 -0.23 0.08 0.04 -0.04 1.79 1.64 2b1xA1 LYS 152 HG2 -1.39 -0.10 -0.09 -0.04 1.46 -0.15 2b1xA1 LYS 152 HG3 -0.68 0.02 -0.16 -0.04 1.46 0.59 2b1xA1 LYS 152 HD2 -0.25 0.04 -0.08 -0.04 1.69 1.37 2b1xA1 LYS 152 HD3 -0.29 0.02 -0.02 -0.04 1.68 1.34 2b1xA1 LYS 152 HE2 -0.22 0.04 -0.02 -0.04 2.99 2.75 2b1xA1 LYS 152 HE3 -0.49 -0.06 -0.03 -0.04 2.99 2.37 2b1xA1 GLY 153 H -0.16 0.06 -0.27 -0.55 8.43 7.52 2b1xA1 GLY 153 HA2 -0.27 0.00 0.28 -0.51 4.01 3.51 2b1xA1 GLY 153 HA3 -0.40 0.19 0.62 -0.51 4.01 3.91 2b1xA1 LEU 154 H -0.03 0.53 -0.45 -0.55 8.37 7.88 2b1xA1 LEU 154 HA 0.10 0.11 0.68 -0.75 4.35 4.49 2b1xA1 LEU 154 HB2 0.25 0.25 0.14 -0.04 1.64 2.25 2b1xA1 LEU 154 HB3 0.32 -0.02 -0.08 -0.04 1.64 1.82 2b1xA1 LEU 154 HG -0.05 -0.01 -0.10 -0.04 1.64 1.44 2b1xA1 LEU 154 HD13 0.10 0.02 -0.15 -0.04 0.93 0.86 2b1xA1 LEU 154 HD23 0.15 0.01 -0.10 -0.04 0.89 0.91 2b1xA1 ILE 155 H -0.17 0.67 0.37 -0.55 8.25 8.57 2b1xA1 ILE 155 HA 0.02 0.20 0.88 -0.75 4.18 4.52 2b1xA1 ILE 155 HB -0.26 -0.08 0.14 -0.04 1.89 1.65 2b1xA1 ILE 155 HG12 -0.08 -0.01 -0.19 -0.04 1.49 1.17 2b1xA1 ILE 155 HG13 -0.14 -0.04 -0.17 -0.04 1.21 0.83 2b1xA1 ILE 155 HG23 -0.08 0.01 -0.21 -0.04 0.93 0.61 2b1xA1 ILE 155 HD13 -0.11 -0.01 -0.29 -0.04 0.88 0.44 2b1xA1 PHE 156 H 0.30 0.66 0.37 -0.55 8.34 9.12 2b1xA1 PHE 156 HA 0.05 0.24 1.01 -0.75 4.62 5.16 2b1xA1 PHE 156 HB2 0.08 -0.07 -0.09 -0.04 3.15 3.03 2b1xA1 PHE 156 HB3 0.45 0.03 -0.21 -0.04 3.06 3.29 2b1xA1 PHE 156 HD2 0.17 0.06 -0.48 -0.04 7.28 6.99 2b1xA1 PHE 156 HE2 0.19 0.03 -0.16 -0.04 7.38 7.40 2b1xA1 PHE 156 HZ 0.10 -0.01 -0.14 -0.04 7.32 7.23 2b1xA1 GLY 157 H 0.21 0.66 0.32 -0.55 8.43 9.08 2b1xA1 GLY 157 HA2 0.11 0.31 0.96 -0.51 4.01 4.88 2b1xA1 GLY 157 HA3 -0.14 -0.00 0.33 -0.51 4.01 3.68 2b1xA1 SER 158 H -0.53 0.67 0.30 -0.55 8.46 8.35 2b1xA1 SER 158 HA -0.42 0.33 0.80 -0.75 4.49 4.44 2b1xA1 SER 158 HB2 -1.58 0.00 -0.17 -0.04 3.95 2.16 2b1xA1 SER 158 HB3 -1.60 -0.06 -0.01 -0.04 3.93 2.23 2b1xA1 LEU 159 H -0.27 0.32 -0.02 -0.55 8.37 7.86 2b1xA1 LEU 159 HA -0.19 0.06 0.63 -0.75 4.35 4.09 2b1xA1 LEU 159 HB2 -0.14 0.10 0.15 -0.04 1.64 1.70 2b1xA1 LEU 159 HB3 -0.15 0.03 0.12 -0.04 1.64 1.61 2b1xA1 LEU 159 HG -0.00 -0.03 0.08 -0.04 1.64 1.64 2b1xA1 LEU 159 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.81 2b1xA1 LEU 159 HD23 0.04 0.03 0.01 -0.04 0.89 0.93 2b1xA1 ASP 160 H -0.36 0.06 -0.40 -0.55 8.40 7.15 2b1xA1 ASP 160 HA -0.23 0.19 0.73 -0.75 4.63 4.56 2b1xA1 ASP 160 HB2 -0.35 0.26 0.18 -0.04 2.71 2.76 2b1xA1 ASP 160 HB3 -0.25 0.04 0.17 -0.04 2.70 2.62 2b1xA1 PRO 161 HA -0.22 0.18 0.35 -0.51 4.44 4.25 2b1xA1 PRO 161 HB2 -0.52 -0.01 0.01 -0.04 2.28 1.72 2b1xA1 PRO 161 HB3 -0.23 0.07 0.11 -0.04 2.02 1.93 2b1xA1 PRO 161 HG2 -0.54 -0.02 0.08 -0.04 2.03 1.51 2b1xA1 PRO 161 HG3 -0.22 0.06 0.10 -0.04 2.03 1.93 2b1xA1 PRO 161 HD2 -0.19 0.06 0.29 -0.04 3.68 3.80 2b1xA1 PRO 161 HD3 -0.19 0.38 0.25 -0.04 3.65 4.05 2b1xA1 HIS 162 H -0.17 0.06 -0.38 -0.55 8.41 7.37 2b1xA1 HIS 162 HA 0.00 0.20 0.63 -0.75 4.63 4.71 2b1xA1 HIS 162 HB2 0.01 -0.00 -0.02 -0.04 3.26 3.21 2b1xA1 HIS 162 HB3 0.01 -0.01 0.09 -0.04 3.20 3.24 2b1xA1 HIS 162 HD2 -0.01 0.02 -0.01 -0.04 6.97 6.93 2b1xA1 HIS 162 HE1 -0.01 -0.01 -0.05 -0.04 7.75 7.64 2b1xA1 ALA 163 H -0.08 0.34 -0.46 -0.55 8.40 7.66 2b1xA1 ALA 163 HA 0.06 -0.04 0.38 -0.75 4.34 3.98 2b1xA1 ALA 163 HB3 -0.20 0.02 0.01 -0.04 1.41 1.20 2b1xA1 ASP 164 H 0.18 0.06 0.10 -0.55 8.40 8.20 2b1xA1 ASP 164 HA 0.14 0.06 0.55 -0.75 4.63 4.63 2b1xA1 ASP 164 HB2 0.24 0.01 0.01 -0.04 2.71 2.92 2b1xA1 ASP 164 HB3 0.14 -0.07 -0.01 -0.04 2.70 2.72 2b1xA1 SER 165 H 0.10 0.06 0.11 -0.55 8.46 8.19 2b1xA1 SER 165 HA 0.20 0.19 0.32 -0.75 4.49 4.44 2b1xA1 SER 165 HB2 -0.02 0.03 0.10 -0.04 3.95 4.02 2b1xA1 SER 165 HB3 0.04 0.12 0.13 -0.04 3.93 4.19 2b1xA1 LEU 166 H -0.57 0.21 0.06 -0.55 8.37 7.53 2b1xA1 LEU 166 HA -1.57 0.15 0.34 -0.75 4.35 2.51 2b1xA1 LEU 166 HB2 -1.24 0.04 0.02 -0.04 1.64 0.42 2b1xA1 LEU 166 HB3 -0.58 -0.01 -0.09 -0.04 1.64 0.92 2b1xA1 LEU 166 HG -1.30 0.06 -0.19 -0.04 1.64 0.17 2b1xA1 LEU 166 HD13 -0.29 -0.01 -0.38 -0.04 0.93 0.22 2b1xA1 LEU 166 HD23 -1.32 0.00 -0.13 -0.04 0.89 -0.59 2b1xA1 GLU 167 H -0.26 0.09 -0.24 -0.55 8.60 7.65 2b1xA1 GLU 167 HA -0.29 0.08 0.28 -0.75 4.29 3.61 2b1xA1 GLU 167 HB2 -0.09 -0.02 0.01 -0.04 2.09 1.95 2b1xA1 GLU 167 HB3 -0.11 0.05 -0.01 -0.04 1.99 1.88 2b1xA1 GLU 167 HG2 -0.12 -0.02 -0.02 -0.04 2.34 2.15 2b1xA1 GLU 167 HG3 -0.07 0.01 0.03 -0.04 2.34 2.27 2b1xA1 ASP 168 H -0.09 0.07 -0.27 -0.55 8.40 7.56 2b1xA1 ASP 168 HA -0.04 0.04 0.54 -0.75 4.63 4.42 2b1xA1 ASP 168 HB2 0.02 0.05 0.05 -0.04 2.71 2.79 2b1xA1 ASP 168 HB3 0.05 0.04 -0.03 -0.04 2.70 2.71 2b1xA1 TYR 169 H -0.08 0.53 -0.28 -0.55 8.29 7.90 2b1xA1 TYR 169 HA -0.82 0.00 0.32 -0.75 4.56 3.30 2b1xA1 TYR 169 HB2 -0.06 0.02 -0.07 -0.04 3.06 2.91 2b1xA1 TYR 169 HB3 -0.45 0.09 0.09 -0.04 2.98 2.67 2b1xA1 TYR 169 HD2 -0.11 -0.04 -0.09 -0.04 7.15 6.87 2b1xA1 TYR 169 HE2 0.36 0.08 0.01 -0.04 6.85 7.26 2b1xA1 LEU 170 H -0.22 0.52 -0.14 -0.55 8.37 7.99 2b1xA1 LEU 170 HA -0.29 0.09 0.49 -0.75 4.35 3.88 2b1xA1 LEU 170 HB2 -0.38 0.03 0.06 -0.04 1.64 1.31 2b1xA1 LEU 170 HB3 -0.36 -0.12 -0.07 -0.04 1.64 1.04 2b1xA1 LEU 170 HG -0.39 0.16 -0.05 -0.04 1.64 1.32 2b1xA1 LEU 170 HD13 -0.53 -0.03 -0.15 -0.04 0.93 0.18 2b1xA1 LEU 170 HD23 -0.39 0.01 -0.12 -0.04 0.89 0.35 2b1xA1 GLY 171 H -0.14 0.48 -0.21 -0.55 8.43 8.02 2b1xA1 GLY 171 HA2 -0.04 0.06 0.34 -0.51 4.01 3.85 2b1xA1 GLY 171 HA3 0.01 0.02 0.34 -0.51 4.01 3.87 2b1xA1 ASP 172 H 0.02 0.15 0.22 -0.55 8.40 8.24 2b1xA1 ASP 172 HA 0.01 0.06 0.33 -0.75 4.63 4.28 2b1xA1 ASP 172 HB2 0.04 -0.01 0.12 -0.04 2.71 2.82 2b1xA1 ASP 172 HB3 0.06 0.04 -0.05 -0.04 2.70 2.72 2b1xA1 LEU 173 H 0.05 0.48 -0.24 -0.55 8.37 8.12 2b1xA1 LEU 173 HA 0.28 0.05 0.38 -0.75 4.35 4.30 2b1xA1 LEU 173 HB2 -0.00 0.21 0.12 -0.04 1.64 1.93 2b1xA1 LEU 173 HB3 -0.14 -0.03 -0.09 -0.04 1.64 1.34 2b1xA1 LEU 173 HG -0.00 0.04 -0.02 -0.04 1.64 1.62 2b1xA1 LEU 173 HD13 -0.15 -0.01 -0.11 -0.04 0.93 0.62 2b1xA1 LEU 173 HD23 0.12 -0.02 -0.10 -0.04 0.89 0.84 2b1xA1 LYS 174 H -0.08 0.53 -0.51 -0.55 8.42 7.81 2b1xA1 LYS 174 HA -0.16 -0.02 0.23 -0.75 4.32 3.61 2b1xA1 LYS 174 HB2 -0.10 0.10 0.01 -0.04 1.87 1.84 2b1xA1 LYS 174 HB3 -0.13 -0.04 -0.05 -0.04 1.79 1.52 2b1xA1 LYS 174 HG2 -0.85 -0.07 -0.07 -0.04 1.46 0.44 2b1xA1 LYS 174 HG3 -0.33 0.17 -0.08 -0.04 1.46 1.18 2b1xA1 LYS 174 HD2 -0.73 -0.05 -0.03 -0.04 1.69 0.85 2b1xA1 LYS 174 HD3 -0.55 -0.07 0.02 -0.04 1.68 1.04 2b1xA1 LYS 174 HE2 -0.09 -0.01 -0.03 -0.04 2.99 2.81 2b1xA1 LYS 174 HE3 -0.11 -0.09 -0.01 -0.04 2.99 2.74 2b1xA1 PHE 175 H 0.11 0.32 -0.31 -0.55 8.34 7.91 2b1xA1 PHE 175 HA -0.13 0.00 0.37 -0.75 4.62 4.11 2b1xA1 PHE 175 HB2 -0.19 -0.04 0.10 -0.04 3.15 2.99 2b1xA1 PHE 175 HB3 -0.44 0.18 0.08 -0.04 3.06 2.83 2b1xA1 PHE 175 HD2 -0.97 0.01 -0.15 -0.04 7.28 6.13 2b1xA1 PHE 175 HE2 -0.21 -0.01 -0.08 -0.04 7.38 7.04 2b1xA1 PHE 175 HZ -0.20 -0.00 -0.31 -0.04 7.32 6.77 2b1xA1 TYR 176 H 0.19 0.37 -0.30 -0.55 8.29 8.00 2b1xA1 TYR 176 HA 0.08 0.09 0.48 -0.75 4.56 4.47 2b1xA1 TYR 176 HB2 0.11 0.08 0.01 -0.04 3.06 3.23 2b1xA1 TYR 176 HB3 0.13 0.01 -0.10 -0.04 2.98 2.98 2b1xA1 TYR 176 HD2 0.24 0.01 -0.08 -0.04 7.15 7.28 2b1xA1 TYR 176 HE2 0.37 0.03 -0.17 -0.04 6.85 7.03 2b1xA1 LEU 177 H 0.14 0.55 -0.02 -0.55 8.37 8.49 2b1xA1 LEU 177 HA 0.07 0.04 0.39 -0.75 4.35 4.10 2b1xA1 LEU 177 HB2 0.14 0.05 0.02 -0.04 1.64 1.82 2b1xA1 LEU 177 HB3 0.17 -0.03 -0.09 -0.04 1.64 1.65 2b1xA1 LEU 177 HG 0.05 0.11 -0.14 -0.04 1.64 1.62 2b1xA1 LEU 177 HD13 -0.05 -0.01 -0.17 -0.04 0.93 0.66 2b1xA1 LEU 177 HD23 0.06 0.00 -0.13 -0.04 0.89 0.78 2b1xA1 ASP 178 H 0.03 0.59 -0.32 -0.55 8.40 8.15 2b1xA1 ASP 178 HA -0.05 -0.04 0.30 -0.75 4.63 4.09 2b1xA1 ASP 178 HB2 -0.20 0.21 0.00 -0.04 2.71 2.68 2b1xA1 ASP 178 HB3 -0.15 -0.01 -0.11 -0.04 2.70 2.39 2b1xA1 ILE 179 H -0.13 0.30 -0.43 -0.55 8.25 7.44 2b1xA1 ILE 179 HA -0.28 0.01 0.27 -0.75 4.18 3.43 2b1xA1 ILE 179 HB -0.03 0.25 0.10 -0.04 1.89 2.17 2b1xA1 ILE 179 HG12 -0.17 -0.02 -0.03 -0.04 1.49 1.22 2b1xA1 ILE 179 HG13 -0.30 0.04 0.06 -0.04 1.21 0.97 2b1xA1 ILE 179 HG23 -0.23 -0.01 -0.17 -0.04 0.93 0.48 2b1xA1 ILE 179 HD13 0.04 -0.03 -0.02 -0.04 0.88 0.83 2b1xA1 VAL 180 H -0.09 0.30 -0.41 -0.55 8.24 7.49 2b1xA1 VAL 180 HA -0.18 0.13 0.63 -0.75 4.13 3.96 2b1xA1 VAL 180 HB -0.02 0.06 0.05 -0.04 2.12 2.17 2b1xA1 VAL 180 HG13 -0.06 -0.02 -0.21 -0.04 0.97 0.65 2b1xA1 VAL 180 HG23 -0.01 -0.00 -0.14 -0.04 0.95 0.75 2b1xA1 LEU 181 H -0.08 0.55 0.03 -0.55 8.37 8.32 2b1xA1 LEU 181 HA -0.07 0.11 0.50 -0.75 4.35 4.13 2b1xA1 LEU 181 HB2 -0.05 -0.01 -0.07 -0.04 1.64 1.46 2b1xA1 LEU 181 HB3 -0.03 0.04 0.06 -0.04 1.64 1.67 2b1xA1 LEU 181 HG 0.00 0.09 -0.04 -0.04 1.64 1.65 2b1xA1 LEU 181 HD13 0.09 -0.00 -0.12 -0.04 0.93 0.85 2b1xA1 LEU 181 HD23 -0.01 -0.01 -0.16 -0.04 0.89 0.67 2b1xA1 ASP 182 H -0.13 0.66 -0.06 -0.55 8.40 8.33 2b1xA1 ASP 182 HA -0.11 0.17 0.79 -0.75 4.63 4.73 2b1xA1 ASP 182 HB2 -0.13 -0.11 -0.04 -0.04 2.71 2.39 2b1xA1 ASP 182 HB3 -0.13 0.08 0.04 -0.04 2.70 2.65 2b1xA1 ARG 183 H -0.13 0.16 -0.35 -0.55 8.46 7.59 2b1xA1 ARG 183 HA -0.15 0.13 0.36 -0.75 4.34 3.93 2b1xA1 ARG 183 HB2 -0.12 -0.07 -0.08 -0.04 1.90 1.58 2b1xA1 ARG 183 HB3 -0.13 -0.02 -0.04 -0.04 1.80 1.56 2b1xA1 ARG 183 HG2 -0.29 0.01 -0.08 -0.04 1.67 1.27 2b1xA1 ARG 183 HG3 -0.24 0.02 -0.24 -0.04 1.67 1.17 2b1xA1 ARG 183 HD2 -0.10 -0.09 -0.07 -0.04 3.22 2.92 2b1xA1 ARG 183 HD3 -0.71 0.19 -0.00 -0.04 3.22 2.65 2b1xA1 SER 184 H -0.09 0.13 -0.22 -0.55 8.46 7.73 2b1xA1 SER 184 HA -0.08 0.21 0.80 -0.75 4.49 4.66 2b1xA1 SER 184 HB2 -0.07 -0.08 0.02 -0.04 3.95 3.77 2b1xA1 SER 184 HB3 -0.09 0.06 -0.14 -0.04 3.93 3.71 2b1xA1 ASP 185 H -0.06 0.13 0.12 -0.55 8.40 8.03 2b1xA1 ASP 185 HA -0.06 0.18 0.41 -0.75 4.63 4.41 2b1xA1 ASP 185 HB2 -0.05 -0.09 0.12 -0.04 2.71 2.65 2b1xA1 ASP 185 HB3 -0.04 0.05 -0.05 -0.04 2.70 2.62 2b1xA1 ALA 186 H -0.05 -0.02 -0.05 -0.55 8.40 7.74 2b1xA1 ALA 186 HA -0.03 0.18 0.56 -0.75 4.34 4.29 2b1xA1 ALA 186 HB3 -0.03 -0.02 0.03 -0.04 1.41 1.34 2b1xA1 GLY 187 H -0.05 -0.10 -0.52 -0.55 8.43 7.21 2b1xA1 GLY 187 HA2 -0.05 0.12 0.23 -0.51 4.01 3.80 2b1xA1 GLY 187 HA3 -0.02 0.21 0.50 -0.51 4.01 4.19 2b1xA1 LEU 188 H 0.00 0.21 0.13 -0.55 8.37 8.17 2b1xA1 LEU 188 HA -0.10 0.04 0.48 -0.75 4.35 4.02 2b1xA1 LEU 188 HB2 -0.01 0.06 0.12 -0.04 1.64 1.76 2b1xA1 LEU 188 HB3 -0.29 -0.03 -0.21 -0.04 1.64 1.08 2b1xA1 LEU 188 HG -0.20 -0.03 -0.18 -0.04 1.64 1.18 2b1xA1 LEU 188 HD13 -0.11 -0.02 -0.28 -0.04 0.93 0.48 2b1xA1 LEU 188 HD23 -0.07 0.08 -0.02 -0.04 0.89 0.84 2b1xA1 GLN 189 H -0.15 0.66 0.25 -0.55 8.47 8.69 2b1xA1 GLN 189 HA -0.12 0.09 0.73 -0.75 4.36 4.31 2b1xA1 GLN 189 HB2 -0.04 0.13 0.02 -0.04 2.15 2.23 2b1xA1 GLN 189 HB3 -0.04 -0.00 -0.02 -0.04 2.02 1.91 2b1xA1 GLN 189 HG2 -0.07 0.19 0.00 -0.04 2.40 2.48 2b1xA1 GLN 189 HG3 -0.07 -0.05 -0.20 -0.04 2.39 2.03 2b1xA1 GLN 189 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.88 2b1xA1 GLN 189 HE22 -0.02 0.06 -0.01 -0.04 7.69 7.68 2b1xA1 VAL 190 H -0.17 0.06 -0.02 -0.55 8.24 7.56 2b1xA1 VAL 190 HA -0.12 0.20 0.68 -0.75 4.13 4.13 2b1xA1 VAL 190 HB 0.03 -0.02 -0.05 -0.04 2.12 2.05 2b1xA1 VAL 190 HG13 0.21 0.01 -0.39 -0.04 0.97 0.75 2b1xA1 VAL 190 HG23 -0.08 -0.03 -0.08 -0.04 0.95 0.71 2b1xA1 VAL 191 H 0.03 0.60 0.23 -0.55 8.24 8.55 2b1xA1 VAL 191 HA 0.02 0.13 0.87 -0.75 4.13 4.40 2b1xA1 VAL 191 HB 0.31 0.00 0.12 -0.04 2.12 2.51 2b1xA1 VAL 191 HG13 -0.03 -0.02 -0.11 -0.04 0.97 0.77 2b1xA1 VAL 191 HG23 0.10 0.02 -0.11 -0.04 0.95 0.91 2b1xA1 GLY 192 H 0.01 0.16 0.11 -0.55 8.43 8.17 2b1xA1 GLY 192 HA2 0.01 -0.01 0.35 -0.51 4.01 3.85 2b1xA1 GLY 192 HA3 0.01 0.02 0.52 -0.51 4.01 4.05 2b1xA1 ALA 193 H 0.03 0.31 0.31 -0.55 8.40 8.51 2b1xA1 ALA 193 HA 0.05 0.14 0.71 -0.75 4.34 4.48 2b1xA1 ALA 193 HB3 0.01 0.00 -0.02 -0.04 1.41 1.36 2b1xA1 PRO 194 HA -0.25 0.24 0.72 -0.51 4.44 4.64 2b1xA1 PRO 194 HB2 -0.56 0.03 -0.15 -0.04 2.28 1.56 2b1xA1 PRO 194 HB3 -2.07 -0.02 -0.17 -0.04 2.02 -0.28 2b1xA1 PRO 194 HG2 -0.19 0.02 0.04 -0.04 2.03 1.86 2b1xA1 PRO 194 HG3 -0.40 0.06 0.03 -0.04 2.03 1.68 2b1xA1 PRO 194 HD2 -0.04 0.10 0.23 -0.04 3.68 3.92 2b1xA1 PRO 194 HD3 -0.04 0.11 0.11 -0.04 3.65 3.79 2b1xA1 GLN 195 H 0.07 0.39 0.34 -0.55 8.47 8.72 2b1xA1 GLN 195 HA 0.12 0.09 0.75 -0.75 4.36 4.57 2b1xA1 GLN 195 HB2 0.40 -0.09 0.21 -0.04 2.15 2.63 2b1xA1 GLN 195 HB3 0.24 -0.02 0.03 -0.04 2.02 2.23 2b1xA1 GLN 195 HG2 0.08 0.04 0.11 -0.04 2.40 2.59 2b1xA1 GLN 195 HG3 0.18 0.12 0.17 -0.04 2.39 2.82 2b1xA1 GLN 195 HE21 -0.10 0.04 0.09 -0.04 6.97 6.96 2b1xA1 GLN 195 HE22 0.07 0.08 0.06 -0.04 7.69 7.85 2b1xA1 ARG 196 H 0.19 0.21 0.14 -0.55 8.46 8.44 2b1xA1 ARG 196 HA 0.12 0.46 1.03 -0.75 4.34 5.19 2b1xA1 ARG 196 HB2 0.08 -0.04 0.14 -0.04 1.90 2.03 2b1xA1 ARG 196 HB3 0.03 0.01 0.04 -0.04 1.80 1.84 2b1xA1 ARG 196 HG2 -0.05 0.03 -0.01 -0.04 1.67 1.60 2b1xA1 ARG 196 HG3 -0.02 -0.00 -0.54 -0.04 1.67 1.06 2b1xA1 ARG 196 HD2 -0.02 0.01 -0.01 -0.04 3.22 3.16 2b1xA1 ARG 196 HD3 0.02 -0.01 -0.00 -0.04 3.22 3.18 2b1xA1 TRP 197 H -0.05 0.52 0.32 -0.55 7.97 8.20 2b1xA1 TRP 197 HA 0.05 0.13 0.66 -0.75 4.62 4.70 2b1xA1 TRP 197 HB2 0.06 0.00 0.14 -0.04 3.23 3.39 2b1xA1 TRP 197 HB3 0.05 0.03 -0.21 -0.04 3.23 3.06 2b1xA1 TRP 197 HD1 0.09 0.13 -0.18 -0.04 7.22 7.22 2b1xA1 TRP 197 HE1 0.15 0.02 -0.15 -0.04 10.20 10.17 2b1xA1 TRP 197 HE3 0.06 -0.06 -0.42 -0.04 7.59 7.12 2b1xA1 TRP 197 HZ2 0.26 0.05 -0.21 -0.04 7.44 7.50 2b1xA1 TRP 197 HZ3 0.09 0.02 -0.10 -0.04 7.13 7.11 2b1xA1 TRP 197 HH2 0.22 -0.04 -0.14 -0.04 7.19 7.18 2b1xA1 VAL 198 H 0.25 0.17 0.19 -0.55 8.24 8.29 2b1xA1 VAL 198 HA -0.04 0.28 0.97 -0.75 4.13 4.58 2b1xA1 VAL 198 HB 0.10 -0.03 0.14 -0.04 2.12 2.29 2b1xA1 VAL 198 HG13 0.05 0.01 -0.18 -0.04 0.97 0.81 2b1xA1 VAL 198 HG23 0.05 0.00 -0.08 -0.04 0.95 0.87 2b1xA1 ILE 199 H 0.01 0.68 0.38 -0.55 8.25 8.78 2b1xA1 ILE 199 HA 0.18 0.16 0.85 -0.75 4.18 4.61 2b1xA1 ILE 199 HB 0.15 -0.02 0.04 -0.04 1.89 2.02 2b1xA1 ILE 199 HG12 0.42 0.07 -0.11 -0.04 1.49 1.82 2b1xA1 ILE 199 HG13 -0.10 -0.04 -0.31 -0.04 1.21 0.72 2b1xA1 ILE 199 HG23 0.25 -0.00 -0.20 -0.04 0.93 0.94 2b1xA1 ILE 199 HD13 0.48 -0.00 -0.11 -0.04 0.88 1.20 2b1xA1 ASP 200 H 0.11 0.18 0.06 -0.55 8.40 8.20 2b1xA1 ASP 200 HA 0.06 0.15 0.82 -0.75 4.63 4.90 2b1xA1 ASP 200 HB2 0.05 0.07 0.22 -0.04 2.71 3.00 2b1xA1 ASP 200 HB3 0.05 -0.03 0.11 -0.04 2.70 2.80 2b1xA1 ALA 201 H 0.10 0.46 -0.27 -0.55 8.40 8.15 2b1xA1 ALA 201 HA 0.07 0.15 0.50 -0.75 4.34 4.31 2b1xA1 ALA 201 HB3 0.17 -0.01 -0.36 -0.04 1.41 1.16 2b1xA1 ASN 202 H -0.02 0.14 0.05 -0.55 8.53 8.15 2b1xA1 ASN 202 HA 0.06 0.16 0.52 -0.75 4.76 4.75 2b1xA1 ASN 202 HB2 -0.06 0.29 0.25 -0.04 2.88 3.32 2b1xA1 ASN 202 HB3 -0.19 -0.20 0.13 -0.04 2.79 2.48 2b1xA1 ASN 202 HD21 0.22 -0.14 0.12 -0.04 7.03 7.20 2b1xA1 ASN 202 HD22 0.10 0.39 0.30 -0.04 7.74 8.49 2b1xA1 TRP 203 H 0.34 0.25 0.10 -0.55 7.97 8.11 2b1xA1 TRP 203 HA -0.06 0.04 0.31 -0.75 4.62 4.16 2b1xA1 TRP 203 HB2 0.21 0.15 -0.01 -0.04 3.23 3.54 2b1xA1 TRP 203 HB3 0.09 0.03 -0.07 -0.04 3.23 3.24 2b1xA1 TRP 203 HD1 0.19 0.03 0.09 -0.04 7.22 7.49 2b1xA1 TRP 203 HE1 0.39 0.02 -0.01 -0.04 10.20 10.56 2b1xA1 TRP 203 HE3 0.24 -0.07 -0.27 -0.04 7.59 7.45 2b1xA1 TRP 203 HZ2 0.35 0.01 -0.03 -0.04 7.44 7.73 2b1xA1 TRP 203 HZ3 0.31 0.28 -0.20 -0.04 7.13 7.48 2b1xA1 TRP 203 HH2 -0.05 0.02 -0.04 -0.04 7.19 7.08 2b1xA1 LYS 204 H -1.09 0.17 -0.28 -0.55 8.42 6.66 2b1xA1 LYS 204 HA -0.98 0.10 0.29 -0.75 4.32 2.98 2b1xA1 LYS 204 HB2 -0.80 0.05 -0.01 -0.04 1.87 1.06 2b1xA1 LYS 204 HB3 -0.71 0.01 -0.04 -0.04 1.79 1.01 2b1xA1 LYS 204 HG2 -1.61 0.03 -0.01 -0.04 1.46 -0.16 2b1xA1 LYS 204 HG3 -2.39 -0.04 0.01 -0.04 1.46 -1.00 2b1xA1 LYS 204 HD2 -1.19 -0.02 -0.06 -0.04 1.69 0.38 2b1xA1 LYS 204 HD3 -1.09 0.01 -0.03 -0.04 1.68 0.53 2b1xA1 LYS 204 HE2 -0.61 -0.08 -0.07 -0.04 2.99 2.18 2b1xA1 LYS 204 HE3 -0.79 0.09 -0.05 -0.04 2.99 2.19 2b1xA1 LEU 205 H -0.56 0.39 -0.43 -0.55 8.37 7.22 2b1xA1 LEU 205 HA -0.55 0.06 0.39 -0.75 4.35 3.50 2b1xA1 LEU 205 HB2 -0.64 0.11 -0.01 -0.04 1.64 1.06 2b1xA1 LEU 205 HB3 -0.68 -0.02 -0.03 -0.04 1.64 0.87 2b1xA1 LEU 205 HG -0.30 -0.02 -0.02 -0.04 1.64 1.26 2b1xA1 LEU 205 HD13 -0.02 -0.02 0.04 -0.04 0.93 0.89 2b1xA1 LEU 205 HD23 -0.18 -0.00 -0.07 -0.04 0.89 0.60 2b1xA1 GLY 206 H -1.24 0.29 -0.19 -0.55 8.43 6.74 2b1xA1 GLY 206 HA2 -2.41 0.05 0.53 -0.51 4.01 1.67 2b1xA1 GLY 206 HA3 -2.99 0.07 0.22 -0.51 4.01 0.81 2b1xA1 ALA 207 H -0.78 0.38 -0.13 -0.55 8.40 7.33 2b1xA1 ALA 207 HA 0.08 0.04 0.30 -0.75 4.34 4.01 2b1xA1 ALA 207 HB3 0.00 0.03 0.08 -0.04 1.41 1.49 2b1xA1 ASP 208 H -0.58 0.69 -0.13 -0.55 8.40 7.82 2b1xA1 ASP 208 HA -0.42 0.00 0.34 -0.75 4.63 3.81 2b1xA1 ASP 208 HB2 -0.37 0.04 0.06 -0.04 2.71 2.41 2b1xA1 ASP 208 HB3 -0.36 0.06 0.11 -0.04 2.70 2.47 2b1xA1 ASN 209 H -0.34 0.37 -0.38 -0.55 8.53 7.63 2b1xA1 ASN 209 HA -0.03 -0.04 0.44 -0.75 4.76 4.38 2b1xA1 ASN 209 HB2 0.01 0.05 0.12 -0.04 2.88 3.02 2b1xA1 ASN 209 HB3 0.01 0.11 0.16 -0.04 2.79 3.03 2b1xA1 ASN 209 HD21 -0.03 -0.02 -0.13 -0.04 7.03 6.81 2b1xA1 ASN 209 HD22 0.05 0.08 -0.41 -0.04 7.74 7.42 2b1xA1 PHE 210 H 0.31 0.50 -0.14 -0.55 8.34 8.45 2b1xA1 PHE 210 HA 0.31 0.09 0.39 -0.75 4.62 4.66 2b1xA1 PHE 210 HB2 0.37 0.08 0.01 -0.04 3.15 3.57 2b1xA1 PHE 210 HB3 0.33 0.08 -0.06 -0.04 3.06 3.37 2b1xA1 PHE 210 HD2 0.38 0.13 0.01 -0.04 7.28 7.76 2b1xA1 PHE 210 HE2 0.55 -0.04 -0.09 -0.04 7.38 7.76 2b1xA1 PHE 210 HZ 0.55 -0.05 -0.09 -0.04 7.32 7.69 2b1xA1 VAL 211 H 0.12 0.50 -0.27 -0.55 8.24 8.03 2b1xA1 VAL 211 HA 0.20 0.01 0.34 -0.75 4.13 3.92 2b1xA1 VAL 211 HB -0.01 0.13 0.05 -0.04 2.12 2.25 2b1xA1 VAL 211 HG13 -0.08 -0.02 -0.18 -0.04 0.97 0.65 2b1xA1 VAL 211 HG23 0.20 -0.01 0.05 -0.04 0.95 1.15 2b1xA1 GLY 212 H 0.19 0.15 -0.45 -0.55 8.43 7.78 2b1xA1 GLY 212 HA2 0.21 0.20 0.78 -0.51 4.01 4.70 2b1xA1 GLY 212 HA3 0.25 -0.18 0.03 -0.51 4.01 3.59 2b1xA1 ASP 213 H 0.15 0.50 0.06 -0.55 8.40 8.56 2b1xA1 ASP 213 HA 0.22 0.04 0.45 -0.75 4.63 4.59 2b1xA1 ASP 213 HB2 0.11 0.05 0.11 -0.04 2.71 2.93 2b1xA1 ASP 213 HB3 0.04 0.16 0.32 -0.04 2.70 3.18 2b1xA1 ALA 214 H 0.20 0.35 0.37 -0.55 8.40 8.77 2b1xA1 ALA 214 HA 0.04 0.20 0.84 -0.75 4.34 4.67 2b1xA1 ALA 214 HB3 -0.02 0.05 0.05 -0.04 1.41 1.45 2b1xA1 TYR 215 H 0.41 0.14 0.18 -0.55 8.29 8.46 2b1xA1 TYR 215 HA 0.15 0.08 0.37 -0.75 4.56 4.40 2b1xA1 TYR 215 HB2 0.07 0.04 0.16 -0.04 3.06 3.29 2b1xA1 TYR 215 HB3 0.08 -0.02 0.06 -0.04 2.98 3.07 2b1xA1 TYR 215 HD2 -0.25 0.01 0.02 -0.04 7.15 6.89 2b1xA1 TYR 215 HE2 -0.15 0.02 -0.02 -0.04 6.85 6.66 2b1xA1 HIS 216 H 0.35 0.13 -0.45 -0.55 8.41 7.88 2b1xA1 HIS 216 HA -0.22 0.02 0.29 -0.75 4.63 3.97 2b1xA1 HIS 216 HB2 -0.09 -0.04 0.04 -0.04 3.26 3.13 2b1xA1 HIS 216 HB3 0.00 0.01 -0.00 -0.04 3.20 3.17 2b1xA1 HIS 216 HD2 -0.18 -0.07 -0.17 -0.04 6.97 6.50 2b1xA1 HIS 216 HE1 0.02 0.16 0.01 -0.04 7.75 7.89 2b1xA1 THR 217 H -0.18 0.57 -0.33 -0.55 8.28 7.79 2b1xA1 THR 217 HA -0.13 -0.03 0.28 -0.75 4.39 3.75 2b1xA1 THR 217 HB 0.18 0.04 0.07 -0.04 4.32 4.56 2b1xA1 THR 217 HG23 -0.21 0.01 -0.12 -0.04 1.22 0.85 2b1xA1 MET 218 H 0.02 0.28 -0.22 -0.55 8.47 8.01 2b1xA1 MET 218 HA -0.03 0.10 0.05 -0.75 4.52 3.89 2b1xA1 MET 218 HB2 -0.05 -0.01 0.05 -0.04 2.15 2.10 2b1xA1 MET 218 HB3 0.00 0.00 0.01 -0.04 2.03 2.01 2b1xA1 MET 218 HG2 0.18 0.05 -0.03 -0.04 2.63 2.78 2b1xA1 MET 218 HG3 0.25 0.01 0.05 -0.04 2.56 2.83 2b1xA1 MET 218 HE3 0.01 -0.02 0.06 -0.04 2.10 2.11 2b1xA1 MET 219 H -0.15 0.13 -0.18 -0.55 8.47 7.71 2b1xA1 MET 219 HA -0.11 0.20 0.98 -0.75 4.52 4.83 2b1xA1 MET 219 HB2 -0.14 -0.00 0.03 -0.04 2.15 1.99 2b1xA1 MET 219 HB3 -0.16 -0.03 0.11 -0.04 2.03 1.91 2b1xA1 MET 219 HG2 -0.11 -0.02 -0.03 -0.04 2.63 2.43 2b1xA1 MET 219 HG3 -0.12 0.01 -0.18 -0.04 2.56 2.24 2b1xA1 MET 219 HE3 -0.08 0.02 0.11 -0.04 2.10 2.10 2b1xA1 THR 220 H -0.20 0.41 0.14 -0.55 8.28 8.08 2b1xA1 THR 220 HA -0.22 0.02 0.35 -0.75 4.39 3.78 2b1xA1 THR 220 HB -0.51 0.08 -0.05 -0.04 4.32 3.81 2b1xA1 THR 220 HG23 -0.42 -0.00 -0.19 -0.04 1.22 0.57 2b1xA1 HIS 221 H -0.27 0.48 -0.25 -0.55 8.41 7.83 2b1xA1 HIS 221 HA -0.29 0.16 0.88 -0.75 4.63 4.64 2b1xA1 HIS 221 HB2 -0.19 0.19 0.11 -0.04 3.26 3.34 2b1xA1 HIS 221 HB3 -0.56 -0.10 0.14 -0.04 3.20 2.64 2b1xA1 HIS 221 HD2 -0.31 0.12 0.01 -0.04 6.97 6.74 2b1xA1 HIS 221 HE1 0.46 -0.01 -0.15 -0.04 7.75 8.01 2b1xA1 ARG 222 H -0.14 0.45 -0.51 -0.55 8.46 7.70 2b1xA1 ARG 222 HA -0.09 0.11 0.41 -0.75 4.34 4.03 2b1xA1 ARG 222 HB2 -0.09 0.20 0.26 -0.04 1.90 2.23 2b1xA1 ARG 222 HB3 -0.10 -0.04 0.10 -0.04 1.80 1.72 2b1xA1 ARG 222 HG2 -0.06 -0.03 0.05 -0.04 1.67 1.58 2b1xA1 ARG 222 HG3 -0.07 -0.07 -0.14 -0.04 1.67 1.35 2b1xA1 ARG 222 HD2 -0.06 -0.05 0.14 -0.04 3.22 3.22 2b1xA1 ARG 222 HD3 -0.05 0.09 0.10 -0.04 3.22 3.32 2b1xA1 SER 223 H -0.13 0.20 -0.17 -0.55 8.46 7.83 2b1xA1 SER 223 HA -0.10 0.06 0.46 -0.75 4.49 4.16 2b1xA1 SER 223 HB2 -0.12 0.01 0.02 -0.04 3.95 3.82 2b1xA1 SER 223 HB3 -0.11 0.01 0.10 -0.04 3.93 3.89 2b1xA1 MET 224 H -0.24 0.23 -0.34 -0.55 8.47 7.57 2b1xA1 MET 224 HA -0.17 0.06 0.52 -0.75 4.52 4.17 2b1xA1 MET 224 HB2 -0.66 0.17 0.05 -0.04 2.15 1.67 2b1xA1 MET 224 HB3 -0.42 -0.06 -0.05 -0.04 2.03 1.46 2b1xA1 MET 224 HG2 -0.58 0.01 -0.06 -0.04 2.63 1.97 2b1xA1 MET 224 HG3 -1.67 -0.01 -0.16 -0.04 2.56 0.68 2b1xA1 MET 224 HE3 0.01 -0.01 -0.08 -0.04 2.10 1.98 2b1xA1 VAL 225 H -0.13 0.54 -0.04 -0.55 8.24 8.07 2b1xA1 VAL 225 HA -0.05 0.14 0.45 -0.75 4.13 3.92 2b1xA1 VAL 225 HB -0.07 0.11 0.15 -0.04 2.12 2.26 2b1xA1 VAL 225 HG13 -0.03 -0.02 -0.15 -0.04 0.97 0.74 2b1xA1 VAL 225 HG23 -0.08 0.05 -0.20 -0.04 0.95 0.68 2b1xA1 GLU 226 H -0.07 0.51 -0.16 -0.55 8.60 8.34 2b1xA1 GLU 226 HA -0.03 0.06 0.46 -0.75 4.29 4.03 2b1xA1 GLU 226 HB2 -0.06 0.07 0.14 -0.04 2.09 2.20 2b1xA1 GLU 226 HB3 -0.04 -0.06 0.09 -0.04 1.99 1.93 2b1xA1 GLU 226 HG2 -0.04 -0.03 0.01 -0.04 2.34 2.24 2b1xA1 GLU 226 HG3 -0.06 0.29 0.08 -0.04 2.34 2.62 2b1xA1 LEU 227 H -0.06 0.24 -0.29 -0.55 8.37 7.71 2b1xA1 LEU 227 HA -0.01 0.10 0.65 -0.75 4.35 4.33 2b1xA1 LEU 227 HB2 -0.04 -0.01 0.11 -0.04 1.64 1.66 2b1xA1 LEU 227 HB3 -0.00 -0.08 0.13 -0.04 1.64 1.65 2b1xA1 LEU 227 HG -0.09 0.28 0.07 -0.04 1.64 1.87 2b1xA1 LEU 227 HD13 -0.11 -0.04 -0.01 -0.04 0.93 0.73 2b1xA1 LEU 227 HD23 -0.10 -0.02 -0.04 -0.04 0.89 0.69 2b1xA1 GLY 228 H -0.00 0.32 -0.42 -0.55 8.43 7.78 2b1xA1 GLY 228 HA2 0.02 0.06 0.28 -0.51 4.01 3.86 2b1xA1 GLY 228 HA3 0.04 0.08 0.52 -0.51 4.01 4.15 2b1xA1 LEU 229 H 0.03 0.34 -0.01 -0.55 8.37 8.19 2b1xA1 LEU 229 HA 0.12 0.15 0.71 -0.75 4.35 4.58 2b1xA1 LEU 229 HB2 0.08 -0.05 0.02 -0.04 1.64 1.65 2b1xA1 LEU 229 HB3 0.29 -0.03 -0.07 -0.04 1.64 1.79 2b1xA1 LEU 229 HG 0.11 0.11 -0.24 -0.04 1.64 1.58 2b1xA1 LEU 229 HD13 0.07 -0.03 -0.27 -0.04 0.93 0.66 2b1xA1 LEU 229 HD23 0.15 -0.04 -0.20 -0.04 0.89 0.76 2b1xA1 ALA 230 H 0.04 0.24 -0.29 -0.55 8.40 7.84 2b1xA1 ALA 230 HA 0.17 0.19 0.72 -0.75 4.34 4.66 2b1xA1 ALA 230 HB3 -0.01 -0.03 -0.14 -0.04 1.41 1.19 2b1xA1 PRO 231 HA -0.01 0.14 0.38 -0.51 4.44 4.44 2b1xA1 PRO 231 HB2 -0.63 -0.03 -0.00 -0.04 2.28 1.57 2b1xA1 PRO 231 HB3 -0.03 0.04 0.06 -0.04 2.02 2.05 2b1xA1 PRO 231 HG2 -1.16 -0.03 0.01 -0.04 2.03 0.82 2b1xA1 PRO 231 HG3 0.06 0.12 0.03 -0.04 2.03 2.20 2b1xA1 PRO 231 HD2 -0.41 0.01 0.10 -0.04 3.68 3.34 2b1xA1 PRO 231 HD3 -0.09 0.21 0.17 -0.04 3.65 3.89 2b1xA1 PRO 232 HA -0.01 0.12 0.46 -0.51 4.44 4.49 2b1xA1 PRO 232 HB2 0.02 -0.04 0.00 -0.04 2.28 2.22 2b1xA1 PRO 232 HB3 0.01 0.12 0.10 -0.04 2.02 2.20 2b1xA1 PRO 232 HG2 0.03 -0.04 0.05 -0.04 2.03 2.03 2b1xA1 PRO 232 HG3 0.02 0.08 0.07 -0.04 2.03 2.16 2b1xA1 PRO 232 HD2 0.03 0.03 0.20 -0.04 3.68 3.90 2b1xA1 PRO 232 HD3 0.02 0.30 0.19 -0.04 3.65 4.12 2b1xA1 ASP 233 H 0.07 0.11 -0.14 -0.55 8.40 7.89 2b1xA1 ASP 233 HA 0.11 0.15 0.50 -0.75 4.63 4.64 2b1xA1 ASP 233 HB2 0.13 0.09 0.08 -0.04 2.71 2.96 2b1xA1 ASP 233 HB3 0.25 -0.02 0.10 -0.04 2.70 2.98 2b1xA1 PRO 234 HA 0.25 0.12 0.39 -0.51 4.44 4.69 2b1xA1 PRO 234 HB2 0.13 -0.00 -0.06 -0.04 2.28 2.31 2b1xA1 PRO 234 HB3 0.11 0.03 0.11 -0.04 2.02 2.23 2b1xA1 PRO 234 HG2 0.08 0.00 0.08 -0.04 2.03 2.15 2b1xA1 PRO 234 HG3 0.07 0.09 0.11 -0.04 2.03 2.26 2b1xA1 PRO 234 HD2 0.11 0.01 0.23 -0.04 3.68 3.99 2b1xA1 PRO 234 HD3 0.08 0.46 0.39 -0.04 3.65 4.54 2b1xA1 GLN 235 H 0.24 0.10 -0.48 -0.55 8.47 7.78 2b1xA1 GLN 235 HA 0.25 0.16 0.75 -0.75 4.36 4.77 2b1xA1 GLN 235 HB2 0.21 0.03 -0.03 -0.04 2.15 2.32 2b1xA1 GLN 235 HB3 0.06 0.00 0.13 -0.04 2.02 2.16 2b1xA1 GLN 235 HG2 0.11 0.04 -0.06 -0.04 2.40 2.45 2b1xA1 GLN 235 HG3 0.13 -0.02 -0.07 -0.04 2.39 2.38 2b1xA1 GLN 235 HE21 0.04 0.01 -0.00 -0.04 6.97 6.98 2b1xA1 GLN 235 HE22 0.05 -0.00 -0.01 -0.04 7.69 7.69 2b1xA1 PHE 236 H 0.51 0.56 -0.29 -0.55 8.34 8.57 2b1xA1 PHE 236 HA 0.28 0.06 0.25 -0.75 4.62 4.45 2b1xA1 PHE 236 HB2 0.15 0.04 0.06 -0.04 3.15 3.36 2b1xA1 PHE 236 HB3 0.12 0.19 0.11 -0.04 3.06 3.44 2b1xA1 PHE 236 HD2 0.14 0.08 -0.12 -0.04 7.28 7.34 2b1xA1 PHE 236 HE2 -0.06 -0.02 -0.09 -0.04 7.38 7.17 2b1xA1 PHE 236 HZ -0.09 0.03 -0.03 -0.04 7.32 7.19 2b1xA1 ALA 237 H -0.95 0.10 -0.43 -0.55 8.40 6.56 2b1xA1 ALA 237 HA -0.61 0.23 0.35 -0.75 4.34 3.55 2b1xA1 ALA 237 HB3 -1.51 0.00 -0.14 -0.04 1.41 -0.28 2b1xA1 LEU 238 H -0.41 0.47 -0.29 -0.55 8.37 7.60 2b1xA1 LEU 238 HA -0.29 -0.07 0.59 -0.75 4.35 3.83 2b1xA1 LEU 238 HB2 -0.58 0.16 0.10 -0.04 1.64 1.28 2b1xA1 LEU 238 HB3 -0.38 0.02 0.12 -0.04 1.64 1.36 2b1xA1 LEU 238 HG -0.09 -0.04 0.10 -0.04 1.64 1.57 2b1xA1 LEU 238 HD13 -0.08 -0.01 0.05 -0.04 0.93 0.85 2b1xA1 LEU 238 HD23 -0.04 -0.03 0.02 -0.04 0.89 0.80 2b1xA1 TYR 239 H -0.09 0.33 -0.42 -0.55 8.29 7.56 2b1xA1 TYR 239 HA 0.01 0.12 0.66 -0.75 4.56 4.60 2b1xA1 TYR 239 HB2 0.05 0.24 0.15 -0.04 3.06 3.46 2b1xA1 TYR 239 HB3 0.04 0.05 0.01 -0.04 2.98 3.04 2b1xA1 TYR 239 HD2 0.04 0.11 0.01 -0.04 7.15 7.27 2b1xA1 TYR 239 HE2 0.05 -0.07 -0.08 -0.04 6.85 6.71 2b1xA1 GLY 240 H -0.05 0.44 -0.40 -0.55 8.43 7.88 2b1xA1 GLY 240 HA2 0.07 0.13 0.76 -0.51 4.01 4.46 2b1xA1 GLY 240 HA3 0.01 -0.02 0.32 -0.51 4.01 3.81 2b1xA1 GLU 241 H -0.05 0.65 0.36 -0.55 8.60 9.02 2b1xA1 GLU 241 HA -0.21 0.30 0.92 -0.75 4.29 4.56 2b1xA1 GLU 241 HB2 -0.51 0.01 -0.13 -0.04 2.09 1.41 2b1xA1 GLU 241 HB3 -0.59 -0.06 0.04 -0.04 1.99 1.34 2b1xA1 GLU 241 HG2 -2.58 -0.06 -0.11 -0.04 2.34 -0.46 2b1xA1 GLU 241 HG3 -0.79 -0.00 -0.03 -0.04 2.34 1.48 2b1xA1 HIS 242 H -0.06 0.53 0.40 -0.55 8.41 8.74 2b1xA1 HIS 242 HA -0.07 0.18 1.02 -0.75 4.63 5.00 2b1xA1 HIS 242 HB2 -0.00 0.19 0.26 -0.04 3.26 3.68 2b1xA1 HIS 242 HB3 0.09 -0.12 0.33 -0.04 3.20 3.46 2b1xA1 HIS 242 HD2 0.14 0.01 -0.09 -0.04 6.97 6.98 2b1xA1 HIS 242 HE1 0.10 0.16 0.07 -0.04 7.75 8.04 2b1xA1 ILE 243 H -0.29 0.81 0.45 -0.55 8.25 8.68 2b1xA1 ILE 243 HA -0.19 0.31 1.11 -0.75 4.18 4.66 2b1xA1 ILE 243 HB -0.39 -0.01 0.04 -0.04 1.89 1.49 2b1xA1 ILE 243 HG12 -0.54 0.03 -0.22 -0.04 1.49 0.72 2b1xA1 ILE 243 HG13 -0.49 -0.14 -0.62 -0.04 1.21 -0.08 2b1xA1 ILE 243 HG23 -0.27 -0.02 -0.25 -0.04 0.93 0.35 2b1xA1 ILE 243 HD13 -0.39 0.01 -0.18 -0.04 0.88 0.28 2b1xA1 HIS 244 H -0.23 0.59 0.40 -0.55 8.41 8.62 2b1xA1 HIS 244 HA -0.06 0.22 1.03 -0.75 4.63 5.07 2b1xA1 HIS 244 HB2 -0.02 0.22 0.25 -0.04 3.26 3.68 2b1xA1 HIS 244 HB3 -0.05 -0.09 -0.06 -0.04 3.20 2.95 2b1xA1 HIS 244 HD2 0.10 -0.03 -0.13 -0.04 6.97 6.86 2b1xA1 HIS 244 HE1 -0.04 -0.03 -0.06 -0.04 7.75 7.58 2b1xA1 THR 245 H 0.15 0.71 0.36 -0.55 8.28 8.95 2b1xA1 THR 245 HA -0.04 -0.03 0.66 -0.75 4.39 4.23 2b1xA1 THR 245 HB 0.10 0.09 -0.07 -0.04 4.32 4.40 2b1xA1 THR 245 HG23 0.14 -0.01 0.04 -0.04 1.22 1.35 2b1xA1 GLY 246 H -0.06 0.02 0.18 -0.55 8.43 8.03 2b1xA1 GLY 246 HA2 -0.22 0.10 0.68 -0.51 4.01 4.06 2b1xA1 GLY 246 HA3 -0.28 0.04 0.40 -0.51 4.01 3.66 2b1xA1 HIS 247 H -0.88 0.12 0.18 -0.55 8.41 7.28 2b1xA1 HIS 247 HA -2.09 0.02 0.36 -0.75 4.63 2.17 2b1xA1 HIS 247 HB2 -1.05 0.20 0.18 -0.04 3.26 2.56 2b1xA1 HIS 247 HB3 -1.11 -0.01 0.23 -0.04 3.20 2.26 2b1xA1 HIS 247 HD2 -0.22 -0.00 -0.24 -0.04 6.97 6.46 2b1xA1 HIS 247 HE1 0.04 -0.04 -0.04 -0.04 7.75 7.67 2b1xA1 GLY 248 H -0.52 0.08 -0.24 -0.55 8.43 7.21 2b1xA1 GLY 248 HA2 -0.16 0.12 0.15 -0.51 4.01 3.61 2b1xA1 GLY 248 HA3 -0.40 0.05 0.35 -0.51 4.01 3.50 2b1xA1 HIS 249 H -0.30 0.26 -0.47 -0.55 8.41 7.35 2b1xA1 HIS 249 HA 0.23 0.15 0.53 -0.75 4.63 4.78 2b1xA1 HIS 249 HB2 0.02 -0.11 0.06 -0.04 3.26 3.19 2b1xA1 HIS 249 HB3 0.09 0.04 0.16 -0.04 3.20 3.44 2b1xA1 HIS 249 HD2 -0.12 0.00 0.10 -0.04 6.97 6.91 2b1xA1 HIS 249 HE1 -0.01 0.19 0.02 -0.04 7.75 7.91 2b1xA1 GLY 250 H 0.24 0.46 0.47 -0.55 8.43 9.06 2b1xA1 GLY 250 HA2 0.05 0.07 0.69 -0.51 4.01 4.31 2b1xA1 GLY 250 HA3 0.06 -0.00 0.56 -0.51 4.01 4.12 2b1xA1 LEU 251 H -0.15 0.66 0.54 -0.55 8.37 8.88 2b1xA1 LEU 251 HA -0.09 0.25 1.08 -0.75 4.35 4.83 2b1xA1 LEU 251 HB2 -0.10 0.12 0.09 -0.04 1.64 1.70 2b1xA1 LEU 251 HB3 -0.04 -0.08 -0.19 -0.04 1.64 1.29 2b1xA1 LEU 251 HG -0.28 -0.02 -0.25 -0.04 1.64 1.05 2b1xA1 LEU 251 HD13 -0.08 -0.00 -0.18 -0.04 0.93 0.63 2b1xA1 LEU 251 HD23 -0.42 -0.00 -0.14 -0.04 0.89 0.29 2b1xA1 GLY 252 H -0.65 0.72 0.48 -0.55 8.43 8.43 2b1xA1 GLY 252 HA2 -0.19 0.25 1.05 -0.51 4.01 4.61 2b1xA1 GLY 252 HA3 -0.28 -0.03 0.47 -0.51 4.01 3.66 2b1xA1 ILE 253 H -0.03 0.60 0.38 -0.55 8.25 8.64 2b1xA1 ILE 253 HA 0.17 0.32 1.09 -0.75 4.18 5.00 2b1xA1 ILE 253 HB 0.14 -0.08 0.14 -0.04 1.89 2.05 2b1xA1 ILE 253 HG12 0.15 0.06 -0.14 -0.04 1.49 1.52 2b1xA1 ILE 253 HG13 0.01 -0.09 -0.33 -0.04 1.21 0.77 2b1xA1 ILE 253 HG23 0.26 0.02 -0.08 -0.04 0.93 1.09 2b1xA1 ILE 253 HD13 0.41 -0.01 -0.12 -0.04 0.88 1.13 2b1xA1 ILE 254 H 0.27 0.71 0.42 -0.55 8.25 9.10 2b1xA1 ILE 254 HA 0.15 0.22 1.13 -0.75 4.18 4.93 2b1xA1 ILE 254 HB 0.52 -0.09 0.12 -0.04 1.89 2.40 2b1xA1 ILE 254 HG12 0.02 0.05 -0.14 -0.04 1.49 1.38 2b1xA1 ILE 254 HG13 0.21 -0.09 -0.39 -0.04 1.21 0.91 2b1xA1 ILE 254 HG23 0.29 0.02 -0.12 -0.04 0.93 1.08 2b1xA1 ILE 254 HD13 -0.04 -0.02 -0.12 -0.04 0.88 0.66 2b1xA1 GLY 255 H 0.17 0.78 0.40 -0.55 8.43 9.23 2b1xA1 GLY 255 HA2 0.05 0.02 1.00 -0.51 4.01 4.58 2b1xA1 GLY 255 HA3 0.08 0.12 0.43 -0.51 4.01 4.13 2b1xA1 PRO 256 HA 0.00 0.04 0.62 -0.51 4.44 4.58 2b1xA1 PRO 256 HB2 -0.06 0.21 0.05 -0.04 2.28 2.44 2b1xA1 PRO 256 HB3 -0.03 -0.07 0.07 -0.04 2.02 1.95 2b1xA1 PRO 256 HG2 -0.04 0.03 0.08 -0.04 2.03 2.06 2b1xA1 PRO 256 HG3 -0.05 -0.04 0.06 -0.04 2.03 1.97 2b1xA1 PRO 256 HD2 -0.01 0.22 0.31 -0.04 3.68 4.15 2b1xA1 PRO 256 HD3 -0.04 0.10 0.13 -0.04 3.65 3.80 2b1xA1 PRO 257 HA -0.89 0.14 0.52 -0.51 4.44 3.69 2b1xA1 PRO 257 HB2 -0.32 -0.12 -0.03 -0.04 2.28 1.77 2b1xA1 PRO 257 HB3 -0.99 0.01 0.09 -0.04 2.02 1.09 2b1xA1 PRO 257 HG2 -0.14 0.01 -0.09 -0.04 2.03 1.77 2b1xA1 PRO 257 HG3 -0.14 -0.01 0.02 -0.04 2.03 1.86 2b1xA1 PRO 257 HD2 -0.08 0.11 0.21 -0.04 3.68 3.88 2b1xA1 PRO 257 HD3 -0.13 0.14 0.20 -0.04 3.65 3.82 2b1xA1 PRO 258 HA -0.03 0.13 0.38 -0.51 4.44 4.41 2b1xA1 PRO 258 HB2 -0.00 -0.03 0.02 -0.04 2.28 2.23 2b1xA1 PRO 258 HB3 0.01 0.02 0.07 -0.04 2.02 2.09 2b1xA1 PRO 258 HG2 0.08 0.00 0.08 -0.04 2.03 2.16 2b1xA1 PRO 258 HG3 0.06 0.08 0.10 -0.04 2.03 2.23 2b1xA1 PRO 258 HD2 -0.14 0.04 0.18 -0.04 3.68 3.72 2b1xA1 PRO 258 HD3 -0.14 0.20 0.21 -0.04 3.65 3.88 2b1xA1 GLY 259 H -0.07 0.06 -0.31 -0.55 8.43 7.58 2b1xA1 GLY 259 HA2 -0.02 0.12 0.51 -0.51 4.01 4.11 2b1xA1 GLY 259 HA3 -0.02 -0.05 0.30 -0.51 4.01 3.73 2b1xA1 MET 260 H -0.05 0.45 -0.71 -0.55 8.47 7.62 2b1xA1 MET 260 HA -0.02 0.11 0.63 -0.75 4.52 4.48 2b1xA1 MET 260 HB2 -0.05 -0.13 -0.23 -0.04 2.15 1.69 2b1xA1 MET 260 HB3 -0.05 0.03 0.06 -0.04 2.03 2.02 2b1xA1 MET 260 HG2 -0.01 0.07 0.01 -0.04 2.63 2.65 2b1xA1 MET 260 HG3 -0.01 -0.06 -0.00 -0.04 2.56 2.45 2b1xA1 MET 260 HE3 0.02 -0.02 0.00 -0.04 2.10 2.06 2b1xA1 PRO 261 HA -0.03 0.13 0.74 -0.51 4.44 4.78 2b1xA1 PRO 261 HB2 -0.01 -0.01 -0.04 -0.04 2.28 2.18 2b1xA1 PRO 261 HB3 -0.02 0.01 0.05 -0.04 2.02 2.02 2b1xA1 PRO 261 HG2 -0.01 -0.01 0.06 -0.04 2.03 2.03 2b1xA1 PRO 261 HG3 -0.01 0.01 0.01 -0.04 2.03 2.00 2b1xA1 PRO 261 HD2 -0.01 0.09 0.16 -0.04 3.68 3.87 2b1xA1 PRO 261 HD3 -0.01 0.13 -0.08 -0.04 3.65 3.64 2b1xA1 LEU 262 H -0.04 0.29 0.17 -0.55 8.37 8.23 2b1xA1 LEU 262 HA -0.01 0.15 0.75 -0.75 4.35 4.48 2b1xA1 LEU 262 HB2 -0.05 0.03 0.02 -0.04 1.64 1.60 2b1xA1 LEU 262 HB3 -0.04 0.06 0.00 -0.04 1.64 1.63 2b1xA1 LEU 262 HG -0.03 -0.02 -0.34 -0.04 1.64 1.22 2b1xA1 LEU 262 HD13 -0.04 -0.00 -0.05 -0.04 0.93 0.80 2b1xA1 LEU 262 HD23 -0.00 0.04 0.01 -0.04 0.89 0.90 2b1xA1 PRO 263 HA -0.02 -0.06 0.47 -0.51 4.44 4.33 2b1xA1 PRO 263 HB2 0.03 0.01 -0.00 -0.04 2.28 2.28 2b1xA1 PRO 263 HB3 0.04 0.01 0.09 -0.04 2.02 2.11 2b1xA1 PRO 263 HG2 0.05 0.07 0.05 -0.04 2.03 2.16 2b1xA1 PRO 263 HG3 0.03 -0.01 0.06 -0.04 2.03 2.08 2b1xA1 PRO 263 HD2 0.01 0.14 0.16 -0.04 3.68 3.95 2b1xA1 PRO 263 HD3 0.01 0.15 0.10 -0.04 3.65 3.86 2b1xA1 GLU 264 H -0.07 0.00 0.19 -0.55 8.60 8.18 2b1xA1 GLU 264 HA -0.29 0.31 0.61 -0.75 4.29 4.17 2b1xA1 GLU 264 HB2 -0.16 -0.10 0.10 -0.04 2.09 1.89 2b1xA1 GLU 264 HB3 -0.93 0.02 0.12 -0.04 1.99 1.17 2b1xA1 GLU 264 HG2 -0.27 0.11 0.06 -0.04 2.34 2.21 2b1xA1 GLU 264 HG3 -0.14 -0.05 0.12 -0.04 2.34 2.23 2b1xA1 PHE 265 H -0.61 0.75 0.36 -0.55 8.34 8.29 2b1xA1 PHE 265 HA -0.80 0.15 0.28 -0.75 4.62 3.50 2b1xA1 PHE 265 HB2 -0.05 0.10 -0.12 -0.04 3.15 3.04 2b1xA1 PHE 265 HB3 0.04 -0.04 0.10 -0.04 3.06 3.11 2b1xA1 PHE 265 HD2 0.01 0.03 -0.18 -0.04 7.28 7.10 2b1xA1 PHE 265 HE2 0.05 0.07 -0.03 -0.04 7.38 7.42 2b1xA1 PHE 265 HZ 0.02 -0.02 -0.05 -0.04 7.32 7.23 2b1xA1 MET 266 H -0.22 0.32 -0.15 -0.55 8.47 7.87 2b1xA1 MET 266 HA -0.07 0.17 0.25 -0.75 4.52 4.11 2b1xA1 MET 266 HB2 0.10 0.06 -0.26 -0.04 2.15 2.01 2b1xA1 MET 266 HB3 0.07 -0.09 0.06 -0.04 2.03 2.03 2b1xA1 MET 266 HG2 -0.09 0.25 -0.18 -0.04 2.63 2.57 2b1xA1 MET 266 HG3 -0.36 -0.05 -0.28 -0.04 2.56 1.82 2b1xA1 MET 266 HE3 0.02 0.05 -0.35 -0.04 2.10 1.77 2b1xA1 GLY 267 H 0.02 0.38 -0.83 -0.55 8.43 7.45 2b1xA1 GLY 267 HA2 0.09 -0.02 0.16 -0.51 4.01 3.72 2b1xA1 GLY 267 HA3 0.12 -0.01 0.38 -0.51 4.01 3.99 2b1xA1 LEU 268 H 0.10 0.61 -0.22 -0.55 8.37 8.32 2b1xA1 LEU 268 HA -0.17 0.03 0.44 -0.75 4.35 3.90 2b1xA1 LEU 268 HB2 0.07 0.04 0.05 -0.04 1.64 1.76 2b1xA1 LEU 268 HB3 -0.12 -0.14 0.01 -0.04 1.64 1.35 2b1xA1 LEU 268 HG 0.17 0.18 -0.01 -0.04 1.64 1.93 2b1xA1 LEU 268 HD13 0.26 -0.02 -0.06 -0.04 0.93 1.06 2b1xA1 LEU 268 HD23 0.02 -0.04 -0.01 -0.04 0.89 0.82 2b1xA1 PRO 269 HA -0.01 0.13 0.47 -0.51 4.44 4.52 2b1xA1 PRO 269 HB2 -0.25 -0.15 0.08 -0.04 2.28 1.92 2b1xA1 PRO 269 HB3 -0.17 0.01 0.20 -0.04 2.02 2.02 2b1xA1 PRO 269 HG2 -0.92 -0.02 0.16 -0.04 2.03 1.21 2b1xA1 PRO 269 HG3 -1.07 0.10 0.16 -0.04 2.03 1.18 2b1xA1 PRO 269 HD2 -0.61 0.02 0.20 -0.04 3.68 3.24 2b1xA1 PRO 269 HD3 -1.43 0.25 0.25 -0.04 3.65 2.68 2b1xA1 GLU 270 H 0.04 0.16 0.20 -0.55 8.60 8.45 2b1xA1 GLU 270 HA 0.01 0.17 0.27 -0.75 4.29 3.98 2b1xA1 GLU 270 HB2 0.04 -0.05 0.15 -0.04 2.09 2.19 2b1xA1 GLU 270 HB3 0.02 0.04 0.04 -0.04 1.99 2.05 2b1xA1 GLU 270 HG2 0.05 0.03 0.05 -0.04 2.34 2.43 2b1xA1 GLU 270 HG3 0.06 0.10 0.07 -0.04 2.34 2.53 2b1xA1 ASN 271 H -0.03 0.08 -0.12 -0.55 8.53 7.91 2b1xA1 ASN 271 HA -0.03 0.12 0.50 -0.75 4.76 4.59 2b1xA1 ASN 271 HB2 -0.04 0.03 0.05 -0.04 2.88 2.88 2b1xA1 ASN 271 HB3 -0.02 0.01 0.08 -0.04 2.79 2.83 2b1xA1 ASN 271 HD21 -0.07 0.46 -0.08 -0.04 7.03 7.30 2b1xA1 ASN 271 HD22 -0.05 -0.06 -0.08 -0.04 7.74 7.51 2b1xA1 ILE 272 H -0.11 0.17 -0.30 -0.55 8.25 7.46 2b1xA1 ILE 272 HA -0.10 0.01 0.46 -0.75 4.18 3.80 2b1xA1 ILE 272 HB -0.15 0.19 0.01 -0.04 1.89 1.90 2b1xA1 ILE 272 HG12 -0.18 -0.07 -0.05 -0.04 1.49 1.16 2b1xA1 ILE 272 HG13 -0.21 0.03 -0.02 -0.04 1.21 0.97 2b1xA1 ILE 272 HG23 -0.10 0.00 -0.15 -0.04 0.93 0.64 2b1xA1 ILE 272 HD13 -0.10 -0.02 -0.26 -0.04 0.88 0.46 2b1xA1 VAL 273 H -0.09 0.46 -0.19 -0.55 8.24 7.87 2b1xA1 VAL 273 HA -0.26 0.07 0.38 -0.75 4.13 3.56 2b1xA1 VAL 273 HB -0.05 0.03 0.05 -0.04 2.12 2.10 2b1xA1 VAL 273 HG13 -0.25 -0.01 -0.16 -0.04 0.97 0.52 2b1xA1 VAL 273 HG23 0.00 0.05 -0.14 -0.04 0.95 0.82 2b1xA1 GLU 274 H -0.08 0.51 -0.15 -0.55 8.60 8.34 2b1xA1 GLU 274 HA -0.07 0.02 0.40 -0.75 4.29 3.88 2b1xA1 GLU 274 HB2 -0.05 0.08 0.21 -0.04 2.09 2.29 2b1xA1 GLU 274 HB3 -0.05 -0.01 -0.05 -0.04 1.99 1.84 2b1xA1 GLU 274 HG2 -0.03 -0.01 0.04 -0.04 2.34 2.30 2b1xA1 GLU 274 HG3 -0.02 0.01 0.04 -0.04 2.34 2.33 2b1xA1 GLU 275 H -0.09 0.33 -0.28 -0.55 8.60 8.01 2b1xA1 GLU 275 HA -0.07 -0.01 0.34 -0.75 4.29 3.80 2b1xA1 GLU 275 HB2 -0.09 0.12 0.27 -0.04 2.09 2.35 2b1xA1 GLU 275 HB3 -0.08 -0.08 0.13 -0.04 1.99 1.92 2b1xA1 GLU 275 HG2 -0.06 -0.02 0.04 -0.04 2.34 2.27 2b1xA1 GLU 275 HG3 -0.06 0.26 0.14 -0.04 2.34 2.64 2b1xA1 LEU 276 H -0.14 0.57 -0.00 -0.55 8.37 8.25 2b1xA1 LEU 276 HA -0.13 0.05 0.42 -0.75 4.35 3.94 2b1xA1 LEU 276 HB2 -0.16 -0.06 0.08 -0.04 1.64 1.46 2b1xA1 LEU 276 HB3 -0.14 0.07 0.16 -0.04 1.64 1.68 2b1xA1 LEU 276 HG -0.36 0.13 0.15 -0.04 1.64 1.52 2b1xA1 LEU 276 HD13 -0.40 -0.00 -0.26 -0.04 0.93 0.22 2b1xA1 LEU 276 HD23 -0.09 -0.01 -0.10 -0.04 0.89 0.65 2b1xA1 GLU 277 H -0.19 0.54 -0.18 -0.55 8.60 8.23 2b1xA1 GLU 277 HA -0.10 -0.00 0.45 -0.75 4.29 3.89 2b1xA1 GLU 277 HB2 -0.10 0.17 0.09 -0.04 2.09 2.21 2b1xA1 GLU 277 HB3 -0.05 -0.08 0.05 -0.04 1.99 1.86 2b1xA1 GLU 277 HG2 -0.11 -0.06 0.01 -0.04 2.34 2.13 2b1xA1 GLU 277 HG3 -0.34 0.16 0.05 -0.04 2.34 2.18 2b1xA1 ARG 278 H -0.09 0.34 -0.48 -0.55 8.46 7.68 2b1xA1 ARG 278 HA -0.05 0.08 0.75 -0.75 4.34 4.37 2b1xA1 ARG 278 HB2 -0.04 -0.08 0.01 -0.04 1.90 1.75 2b1xA1 ARG 278 HB3 -0.06 0.13 0.14 -0.04 1.80 1.97 2b1xA1 ARG 278 HG2 -0.05 0.05 -0.18 -0.04 1.67 1.44 2b1xA1 ARG 278 HG3 -0.04 -0.05 -0.00 -0.04 1.67 1.53 2b1xA1 ARG 278 HD2 -0.03 -0.06 -0.02 -0.04 3.22 3.06 2b1xA1 ARG 278 HD3 -0.04 -0.00 -0.03 -0.04 3.22 3.11 2b1xA1 ARG 279 H -0.09 0.36 0.11 -0.55 8.46 8.29 2b1xA1 ARG 279 HA -0.07 0.02 0.53 -0.75 4.34 4.07 2b1xA1 ARG 279 HB2 -0.10 0.05 0.04 -0.04 1.90 1.85 2b1xA1 ARG 279 HB3 -0.09 -0.01 -0.02 -0.04 1.80 1.64 2b1xA1 ARG 279 HG2 -0.07 -0.08 -0.12 -0.04 1.67 1.35 2b1xA1 ARG 279 HG3 -0.08 0.15 -0.09 -0.04 1.67 1.61 2b1xA1 ARG 279 HD2 -0.07 -0.23 -0.50 -0.04 3.22 2.38 2b1xA1 ARG 279 HD3 -0.09 0.04 -0.82 -0.04 3.22 2.31 2b1xA1 LEU 280 H -0.10 0.52 0.00 -0.55 8.37 8.25 2b1xA1 LEU 280 HA -0.12 0.06 0.62 -0.75 4.35 4.15 2b1xA1 LEU 280 HB2 -0.10 0.10 -0.05 -0.04 1.64 1.54 2b1xA1 LEU 280 HB3 -0.16 -0.15 -0.01 -0.04 1.64 1.28 2b1xA1 LEU 280 HG -0.14 0.03 -0.10 -0.04 1.64 1.40 2b1xA1 LEU 280 HD13 -0.17 -0.00 -0.16 -0.04 0.93 0.56 2b1xA1 LEU 280 HD23 -0.18 0.02 -0.33 -0.04 0.89 0.36 2b1xA1 THR 281 H -0.14 0.05 0.12 -0.55 8.28 7.76 2b1xA1 THR 281 HA -0.05 0.25 0.55 -0.75 4.39 4.39 2b1xA1 THR 281 HB -0.02 0.05 0.14 -0.04 4.32 4.44 2b1xA1 THR 281 HG23 -0.05 0.03 0.06 -0.04 1.22 1.22 2b1xA1 PRO 282 HA 0.01 0.12 0.40 -0.51 4.44 4.46 2b1xA1 PRO 282 HB2 -0.00 0.00 0.05 -0.04 2.28 2.29 2b1xA1 PRO 282 HB3 0.00 0.06 0.10 -0.04 2.02 2.14 2b1xA1 PRO 282 HG2 -0.01 0.03 0.10 -0.04 2.03 2.11 2b1xA1 PRO 282 HG3 -0.01 0.13 0.11 -0.04 2.03 2.22 2b1xA1 PRO 282 HD2 -0.01 0.04 0.22 -0.04 3.68 3.88 2b1xA1 PRO 282 HD3 -0.02 0.26 0.24 -0.04 3.65 4.08 2b1xA1 GLU 283 H 0.00 0.10 -0.26 -0.55 8.60 7.89 2b1xA1 GLU 283 HA -0.01 0.10 0.41 -0.75 4.29 4.03 2b1xA1 GLU 283 HB2 0.13 -0.06 0.03 -0.04 2.09 2.16 2b1xA1 GLU 283 HB3 0.08 0.10 -0.05 -0.04 1.99 2.08 2b1xA1 GLU 283 HG2 -0.02 0.13 0.03 -0.04 2.34 2.44 2b1xA1 GLU 283 HG3 -0.02 -0.00 -0.01 -0.04 2.34 2.27 2b1xA1 GLN 284 H -0.09 0.08 -0.21 -0.55 8.47 7.70 2b1xA1 GLN 284 HA -0.20 0.06 0.38 -0.75 4.36 3.85 2b1xA1 GLN 284 HB2 -0.22 0.05 0.11 -0.04 2.15 2.04 2b1xA1 GLN 284 HB3 -0.29 0.04 -0.03 -0.04 2.02 1.70 2b1xA1 GLN 284 HG2 -1.45 0.13 0.04 -0.04 2.40 1.08 2b1xA1 GLN 284 HG3 -0.82 -0.10 0.04 -0.04 2.39 1.46 2b1xA1 GLN 284 HE21 -0.32 -0.05 0.03 -0.04 6.97 6.59 2b1xA1 GLN 284 HE22 -0.92 0.37 0.21 -0.04 7.69 7.31 2b1xA1 VAL 285 H -0.01 0.59 -0.21 -0.55 8.24 8.07 2b1xA1 VAL 285 HA 0.19 0.03 0.25 -0.75 4.13 3.84 2b1xA1 VAL 285 HB 0.06 0.05 0.07 -0.04 2.12 2.26 2b1xA1 VAL 285 HG13 0.23 -0.01 -0.16 -0.04 0.97 0.99 2b1xA1 VAL 285 HG23 -0.01 0.05 -0.20 -0.04 0.95 0.74 2b1xA1 GLU 286 H 0.05 0.54 -0.16 -0.55 8.60 8.48 2b1xA1 GLU 286 HA 0.06 0.03 0.52 -0.75 4.29 4.15 2b1xA1 GLU 286 HB2 -0.01 0.07 0.10 -0.04 2.09 2.20 2b1xA1 GLU 286 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.94 2b1xA1 GLU 286 HG2 0.03 0.13 0.06 -0.04 2.34 2.51 2b1xA1 GLU 286 HG3 0.00 -0.05 0.00 -0.04 2.34 2.26 2b1xA1 ILE 287 H 0.05 0.42 -0.20 -0.55 8.25 7.97 2b1xA1 ILE 287 HA 0.09 0.05 0.57 -0.75 4.18 4.13 2b1xA1 ILE 287 HB 0.14 0.09 0.13 -0.04 1.89 2.21 2b1xA1 ILE 287 HG12 -0.56 -0.04 -0.01 -0.04 1.49 0.84 2b1xA1 ILE 287 HG13 -0.23 0.04 -0.00 -0.04 1.21 0.97 2b1xA1 ILE 287 HG23 0.48 -0.01 -0.17 -0.04 0.93 1.19 2b1xA1 ILE 287 HD13 -0.10 -0.05 -0.14 -0.04 0.88 0.56 2b1xA1 PHE 288 H 0.28 0.49 -0.17 -0.55 8.34 8.39 2b1xA1 PHE 288 HA 0.13 0.04 0.36 -0.75 4.62 4.40 2b1xA1 PHE 288 HB2 0.10 -0.01 0.04 -0.04 3.15 3.24 2b1xA1 PHE 288 HB3 0.22 0.06 0.05 -0.04 3.06 3.36 2b1xA1 PHE 288 HD2 0.20 -0.01 -0.06 -0.04 7.28 7.37 2b1xA1 PHE 288 HE2 0.08 -0.02 -0.11 -0.04 7.38 7.30 2b1xA1 PHE 288 HZ 0.07 -0.01 -0.16 -0.04 7.32 7.18 2b1xA1 ARG 289 H 0.09 0.31 -0.28 -0.55 8.46 8.04 2b1xA1 ARG 289 HA -0.84 -0.13 0.25 -0.75 4.34 2.87 2b1xA1 ARG 289 HB2 -0.14 0.10 0.14 -0.04 1.90 1.96 2b1xA1 ARG 289 HB3 -0.16 0.13 0.11 -0.04 1.80 1.85 2b1xA1 ARG 289 HG2 -0.46 -0.01 -0.12 -0.04 1.67 1.03 2b1xA1 ARG 289 HG3 -1.10 -0.09 0.05 -0.04 1.67 0.50 2b1xA1 ARG 289 HD2 -0.13 0.05 -0.01 -0.04 3.22 3.08 2b1xA1 ARG 289 HD3 -0.19 -0.06 -0.01 -0.04 3.22 2.92 2b1xA1 PRO 290 HA -0.16 0.14 0.77 -0.51 4.44 4.68 2b1xA1 PRO 290 HB2 -0.01 0.03 0.15 -0.04 2.28 2.40 2b1xA1 PRO 290 HB3 -0.06 -0.04 0.07 -0.04 2.02 1.95 2b1xA1 PRO 290 HG2 0.06 0.04 -0.09 -0.04 2.03 2.00 2b1xA1 PRO 290 HG3 0.01 -0.02 0.01 -0.04 2.03 1.99 2b1xA1 PRO 290 HD2 0.02 0.36 -0.44 -0.04 3.68 3.58 2b1xA1 PRO 290 HD3 -0.05 0.14 0.00 -0.04 3.65 3.70 2b1xA1 THR 291 H -0.21 0.50 -0.26 -0.55 8.28 7.76 2b1xA1 THR 291 HA 0.04 0.05 0.38 -0.75 4.39 4.10 2b1xA1 THR 291 HB -0.25 0.03 0.09 -0.04 4.32 4.15 2b1xA1 THR 291 HG23 0.19 -0.02 -0.26 -0.04 1.22 1.09 2b1xA1 ALA 292 H 0.00 0.66 0.56 -0.55 8.40 9.07 2b1xA1 ALA 292 HA -0.23 0.11 0.76 -0.75 4.34 4.23 2b1xA1 ALA 292 HB3 -0.36 0.01 0.04 -0.04 1.41 1.06 2b1xA1 PHE 293 H 0.14 0.47 0.42 -0.55 8.34 8.81 2b1xA1 PHE 293 HA 0.34 0.32 1.07 -0.75 4.62 5.59 2b1xA1 PHE 293 HB2 0.23 -0.09 0.09 -0.04 3.15 3.34 2b1xA1 PHE 293 HB3 0.27 -0.00 -0.00 -0.04 3.06 3.28 2b1xA1 PHE 293 HD2 0.05 -0.03 -0.00 -0.04 7.28 7.26 2b1xA1 PHE 293 HE2 0.01 0.03 -0.04 -0.04 7.38 7.35 2b1xA1 PHE 293 HZ -0.02 0.06 0.01 -0.04 7.32 7.33 2b1xA1 ILE 294 H 0.43 0.66 0.34 -0.55 8.25 9.13 2b1xA1 ILE 294 HA 0.24 0.35 0.96 -0.75 4.18 4.98 2b1xA1 ILE 294 HB 0.15 -0.08 0.15 -0.04 1.89 2.07 2b1xA1 ILE 294 HG12 0.23 0.02 0.03 -0.04 1.49 1.73 2b1xA1 ILE 294 HG13 0.26 -0.04 -0.36 -0.04 1.21 1.03 2b1xA1 ILE 294 HG23 0.11 -0.00 -0.17 -0.04 0.93 0.82 2b1xA1 ILE 294 HD13 0.26 -0.01 -0.12 -0.04 0.88 0.97 2b1xA1 HIS 295 H -0.07 0.57 0.34 -0.55 8.41 8.71 2b1xA1 HIS 295 HA 0.31 0.32 0.98 -0.75 4.63 5.48 2b1xA1 HIS 295 HB2 0.26 0.06 0.14 -0.04 3.26 3.69 2b1xA1 HIS 295 HB3 0.49 -0.06 -0.06 -0.04 3.20 3.53 2b1xA1 HIS 295 HD2 0.23 -0.02 -0.20 -0.04 6.97 6.93 2b1xA1 HIS 295 HE1 0.13 -0.04 -0.45 -0.04 7.75 7.34 2b1xA1 GLY 296 H 0.40 0.42 0.41 -0.55 8.43 9.12 2b1xA1 GLY 296 HA2 0.16 0.24 0.78 -0.51 4.01 4.68 2b1xA1 GLY 296 HA3 0.12 -0.04 0.45 -0.51 4.01 4.03 2b1xA1 THR 297 H 0.21 0.66 0.39 -0.55 8.28 9.00 2b1xA1 THR 297 HA 0.27 0.20 1.01 -0.75 4.39 5.12 2b1xA1 THR 297 HB 0.29 -0.03 0.11 -0.04 4.32 4.65 2b1xA1 THR 297 HG23 0.46 -0.03 -0.33 -0.04 1.22 1.28 2b1xA1 VAL 298 H 0.24 0.62 0.20 -0.55 8.24 8.75 2b1xA1 VAL 298 HA 0.25 0.07 0.84 -0.75 4.13 4.54 2b1xA1 VAL 298 HB 0.30 -0.06 0.13 -0.04 2.12 2.44 2b1xA1 VAL 298 HG13 0.13 0.04 -0.11 -0.04 0.97 0.99 2b1xA1 VAL 298 HG23 0.09 -0.01 -0.10 -0.04 0.95 0.89 2b1xA1 PHE 299 H 1.08 0.16 -0.03 -0.55 8.34 8.99 2b1xA1 PHE 299 HA 0.53 0.06 0.24 -0.75 4.62 4.70 2b1xA1 PHE 299 HB2 0.13 0.03 0.02 -0.04 3.15 3.29 2b1xA1 PHE 299 HB3 0.07 0.10 0.13 -0.04 3.06 3.32 2b1xA1 PHE 299 HD2 -0.12 0.03 -0.11 -0.04 7.28 7.03 2b1xA1 PHE 299 HE2 -0.35 0.00 -0.01 -0.04 7.38 6.99 2b1xA1 PHE 299 HZ 0.03 -0.05 -0.03 -0.04 7.32 7.23 2b1xA1 PRO 300 HA -1.05 0.03 0.43 -0.51 4.44 3.34 2b1xA1 PRO 300 HB2 -0.48 -0.00 -0.06 -0.04 2.28 1.70 2b1xA1 PRO 300 HB3 -1.01 0.01 0.06 -0.04 2.02 1.04 2b1xA1 PRO 300 HG2 -0.03 -0.02 0.10 -0.04 2.03 2.04 2b1xA1 PRO 300 HG3 -0.35 0.03 -0.02 -0.04 2.03 1.66 2b1xA1 PRO 300 HD2 0.29 0.12 0.33 -0.04 3.68 4.38 2b1xA1 PRO 300 HD3 0.33 0.09 0.18 -0.04 3.65 4.22 2b1xA1 ASN 301 H 0.25 0.19 0.12 -0.55 8.53 8.54 2b1xA1 ASN 301 HA 0.64 0.19 0.75 -0.75 4.76 5.59 2b1xA1 ASN 301 HB2 0.39 0.02 0.22 -0.04 2.88 3.47 2b1xA1 ASN 301 HB3 -0.14 -0.03 -0.12 -0.04 2.79 2.46 2b1xA1 ASN 301 HD21 0.07 0.02 0.00 -0.04 7.03 7.08 2b1xA1 ASN 301 HD22 -0.02 0.41 0.00 -0.04 7.74 8.10 2b1xA1 LEU 302 H 0.30 0.48 0.10 -0.55 8.37 8.70 2b1xA1 LEU 302 HA -0.05 0.31 1.13 -0.75 4.35 4.99 2b1xA1 LEU 302 HB2 0.08 -0.06 0.08 -0.04 1.64 1.70 2b1xA1 LEU 302 HB3 0.22 0.07 0.18 -0.04 1.64 2.06 2b1xA1 LEU 302 HG -0.07 -0.02 -0.40 -0.04 1.64 1.11 2b1xA1 LEU 302 HD13 -0.53 0.04 -0.05 -0.04 0.93 0.35 2b1xA1 LEU 302 HD23 -0.16 -0.02 -0.11 -0.04 0.89 0.56 2b1xA1 SER 303 H -0.23 0.65 0.35 -0.55 8.46 8.69 2b1xA1 SER 303 HA 0.16 0.26 1.20 -0.75 4.49 5.36 2b1xA1 SER 303 HB2 -0.16 -0.08 -0.00 -0.04 3.95 3.66 2b1xA1 SER 303 HB3 0.09 0.09 0.09 -0.04 3.93 4.16 2b1xA1 ILE 304 H 0.18 0.66 0.37 -0.55 8.25 8.90 2b1xA1 ILE 304 HA -0.07 0.25 1.02 -0.75 4.18 4.63 2b1xA1 ILE 304 HB 0.09 -0.04 0.02 -0.04 1.89 1.91 2b1xA1 ILE 304 HG12 -0.08 0.03 -0.14 -0.04 1.49 1.26 2b1xA1 ILE 304 HG13 -0.00 -0.09 -0.48 -0.04 1.21 0.59 2b1xA1 ILE 304 HG23 -0.02 0.01 -0.22 -0.04 0.93 0.66 2b1xA1 ILE 304 HD13 0.02 -0.00 -0.18 -0.04 0.88 0.67 2b1xA1 GLY 305 H -0.10 0.75 0.36 -0.55 8.43 8.89 2b1xA1 GLY 305 HA2 -0.30 0.31 0.86 -0.51 4.01 4.37 2b1xA1 GLY 305 HA3 -0.58 -0.06 0.45 -0.51 4.01 3.32 2b1xA1 ASN 306 H -0.32 0.78 0.25 -0.55 8.53 8.70 2b1xA1 ASN 306 HA -0.29 0.31 1.16 -0.75 4.76 5.19 2b1xA1 ASN 306 HB2 -0.05 -0.07 -0.02 -0.04 2.88 2.70 2b1xA1 ASN 306 HB3 0.06 -0.06 0.20 -0.04 2.79 2.95 2b1xA1 ASN 306 HD21 0.07 -0.09 -0.21 -0.04 7.03 6.76 2b1xA1 ASN 306 HD22 -0.09 0.35 0.04 -0.04 7.74 8.00 2b1xA1 PHE 307 H -0.68 0.51 0.29 -0.55 8.34 7.91 2b1xA1 PHE 307 HA -0.00 0.27 1.08 -0.75 4.62 5.22 2b1xA1 PHE 307 HB2 -0.88 -0.02 -0.06 -0.04 3.15 2.14 2b1xA1 PHE 307 HB3 0.14 0.08 -0.06 -0.04 3.06 3.17 2b1xA1 PHE 307 HD2 0.03 0.06 -0.13 -0.04 7.28 7.20 2b1xA1 PHE 307 HE2 -0.31 -0.01 -0.17 -0.04 7.38 6.84 2b1xA1 PHE 307 HZ -0.05 0.01 0.00 -0.04 7.32 7.24 2b1xA1 LEU 308 H -0.17 0.34 0.24 -0.55 8.37 8.23 2b1xA1 LEU 308 HA 0.06 0.11 0.58 -0.75 4.35 4.34 2b1xA1 LEU 308 HB2 -0.21 0.18 0.17 -0.04 1.64 1.74 2b1xA1 LEU 308 HB3 -0.18 -0.04 0.14 -0.04 1.64 1.52 2b1xA1 LEU 308 HG -0.02 0.02 -0.04 -0.04 1.64 1.55 2b1xA1 LEU 308 HD13 -0.07 -0.01 -0.05 -0.04 0.93 0.76 2b1xA1 LEU 308 HD23 0.08 -0.03 -0.38 -0.04 0.89 0.51 2b1xA1 MET 309 H 0.23 0.64 0.19 -0.55 8.47 8.98 2b1xA1 MET 309 HA 0.20 0.15 0.81 -0.75 4.52 4.93 2b1xA1 MET 309 HB2 0.46 -0.11 -0.41 -0.04 2.15 2.05 2b1xA1 MET 309 HB3 0.42 0.08 -0.12 -0.04 2.03 2.37 2b1xA1 MET 309 HG2 0.23 -0.02 -0.02 -0.04 2.63 2.77 2b1xA1 MET 309 HG3 0.22 0.16 0.18 -0.04 2.56 3.08 2b1xA1 MET 309 HE3 0.41 -0.03 -0.18 -0.04 2.10 2.26 2b1xA1 GLY 310 H 0.15 0.22 0.15 -0.55 8.43 8.41 2b1xA1 GLY 310 HA2 0.10 0.08 0.41 -0.51 4.01 4.09 2b1xA1 GLY 310 HA3 0.10 0.19 0.29 -0.51 4.01 4.08 2b1xA1 LYS 311 H 0.05 0.15 0.10 -0.55 8.42 8.16 2b1xA1 LYS 311 HA 0.00 0.25 0.59 -0.75 4.32 4.40 2b1xA1 LYS 311 HB2 -0.06 -0.01 -0.10 -0.04 1.87 1.66 2b1xA1 LYS 311 HB3 -0.00 0.06 -0.07 -0.04 1.79 1.73 2b1xA1 LYS 311 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.41 2b1xA1 LYS 311 HG3 -0.01 -0.03 -0.28 -0.04 1.46 1.10 2b1xA1 LYS 311 HD2 -0.02 -0.03 -0.03 -0.04 1.69 1.57 2b1xA1 LYS 311 HD3 -0.00 0.05 0.02 -0.04 1.68 1.70 2b1xA1 LYS 311 HE2 0.03 0.03 -0.01 -0.04 2.99 3.00 2b1xA1 LYS 311 HE3 0.01 -0.03 -0.06 -0.04 2.99 2.87 2b1xA1 ASP 312 H 0.05 0.26 -0.16 -0.55 8.40 8.00 2b1xA1 ASP 312 HA 0.08 0.14 0.27 -0.75 4.63 4.36 2b1xA1 ASP 312 HB2 0.12 -0.07 0.17 -0.04 2.71 2.89 2b1xA1 ASP 312 HB3 0.03 0.30 0.11 -0.04 2.70 3.09 2b1xA1 HIS 313 H 0.46 0.15 0.12 -0.55 8.41 8.60 2b1xA1 HIS 313 HA 0.02 0.22 0.29 -0.75 4.63 4.40 2b1xA1 HIS 313 HB2 -0.00 0.20 0.22 -0.04 3.26 3.64 2b1xA1 HIS 313 HB3 -0.01 -0.03 0.13 -0.04 3.20 3.25 2b1xA1 HIS 313 HD2 -0.01 0.04 -0.03 -0.04 6.97 6.93 2b1xA1 HIS 313 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.69 2b1xA1 LEU 314 H -0.21 -0.06 -0.52 -0.55 8.37 7.03 2b1xA1 LEU 314 HA -0.14 0.28 0.83 -0.75 4.35 4.56 2b1xA1 LEU 314 HB2 -0.22 -0.04 -0.03 -0.04 1.64 1.30 2b1xA1 LEU 314 HB3 -0.15 0.00 0.11 -0.04 1.64 1.56 2b1xA1 LEU 314 HG -1.26 -0.09 -0.16 -0.04 1.64 0.09 2b1xA1 LEU 314 HD13 -0.16 -0.01 -0.02 -0.04 0.93 0.69 2b1xA1 LEU 314 HD23 -0.16 0.04 -0.07 -0.04 0.89 0.67 2b1xA1 SER 315 H -0.02 0.34 -0.15 -0.55 8.46 8.08 2b1xA1 SER 315 HA -0.01 0.17 0.86 -0.75 4.49 4.76 2b1xA1 SER 315 HB2 0.02 -0.15 0.05 -0.04 3.95 3.83 2b1xA1 SER 315 HB3 0.02 0.12 0.05 -0.04 3.93 4.08 2b1xA1 ALA 316 H 0.03 0.06 0.16 -0.55 8.40 8.09 2b1xA1 ALA 316 HA 0.05 0.15 0.60 -0.75 4.34 4.38 2b1xA1 ALA 316 HB3 0.05 0.00 0.09 -0.04 1.41 1.51 2b1xA1 PRO 317 HA 0.11 0.09 -0.16 -0.51 4.44 3.97 2b1xA1 PRO 317 HB2 0.09 0.02 -0.36 -0.04 2.28 1.99 2b1xA1 PRO 317 HB3 0.11 -0.02 -0.19 -0.04 2.02 1.88 2b1xA1 PRO 317 HG2 0.06 0.03 -0.03 -0.04 2.03 2.05 2b1xA1 PRO 317 HG3 0.06 0.09 -0.02 -0.04 2.03 2.11 2b1xA1 PRO 317 HD2 0.06 0.04 0.17 -0.04 3.68 3.91 2b1xA1 PRO 317 HD3 0.06 0.19 0.20 -0.04 3.65 4.06 2b1xA1 THR 318 H 0.15 0.60 0.23 -0.55 8.28 8.72 2b1xA1 THR 318 HA 0.17 0.15 0.41 -0.75 4.39 4.37 2b1xA1 THR 318 HB 0.18 0.04 0.19 -0.04 4.32 4.69 2b1xA1 THR 318 HG23 0.10 0.01 -0.16 -0.04 1.22 1.13 2b1xA1 ALA 319 H 0.24 0.17 0.14 -0.55 8.40 8.40 2b1xA1 ALA 319 HA 0.10 0.30 0.77 -0.75 4.34 4.75 2b1xA1 ALA 319 HB3 0.23 0.02 0.04 -0.04 1.41 1.65 2b1xA1 PHE 320 H -0.17 0.66 0.44 -0.55 8.34 8.72 2b1xA1 PHE 320 HA 0.18 0.07 0.64 -0.75 4.62 4.76 2b1xA1 PHE 320 HB2 0.48 -0.04 0.13 -0.04 3.15 3.68 2b1xA1 PHE 320 HB3 0.26 0.14 0.01 -0.04 3.06 3.43 2b1xA1 PHE 320 HD2 0.23 0.07 -0.27 -0.04 7.28 7.26 2b1xA1 PHE 320 HE2 0.21 -0.01 -0.16 -0.04 7.38 7.37 2b1xA1 PHE 320 HZ 0.48 -0.06 -0.11 -0.04 7.32 7.59 2b1xA1 LEU 321 H 0.10 0.29 0.27 -0.55 8.37 8.48 2b1xA1 LEU 321 HA -0.08 0.31 1.14 -0.75 4.35 4.97 2b1xA1 LEU 321 HB2 -0.06 0.02 0.01 -0.04 1.64 1.57 2b1xA1 LEU 321 HB3 -0.15 0.05 0.12 -0.04 1.64 1.63 2b1xA1 LEU 321 HG -0.13 -0.08 -0.37 -0.04 1.64 1.02 2b1xA1 LEU 321 HD13 -0.09 0.04 -0.08 -0.04 0.93 0.75 2b1xA1 LEU 321 HD23 -0.13 -0.01 -0.16 -0.04 0.89 0.55 2b1xA1 THR 322 H -0.04 0.77 0.41 -0.55 8.28 8.88 2b1xA1 THR 322 HA -0.04 0.25 0.98 -0.75 4.39 4.82 2b1xA1 THR 322 HB 0.20 -0.01 0.05 -0.04 4.32 4.52 2b1xA1 THR 322 HG23 0.20 -0.02 0.05 -0.04 1.22 1.41 2b1xA1 LEU 323 H -0.03 0.31 0.24 -0.55 8.37 8.35 2b1xA1 LEU 323 HA -0.16 0.32 0.99 -0.75 4.35 4.74 2b1xA1 LEU 323 HB2 -0.29 -0.08 0.05 -0.04 1.64 1.28 2b1xA1 LEU 323 HB3 -0.46 0.03 -0.00 -0.04 1.64 1.16 2b1xA1 LEU 323 HG -0.25 -0.05 -0.15 -0.04 1.64 1.16 2b1xA1 LEU 323 HD13 -0.50 -0.01 -0.13 -0.04 0.93 0.25 2b1xA1 LEU 323 HD23 -0.15 0.01 -0.24 -0.04 0.89 0.47 2b1xA1 ARG 324 H -0.27 0.65 0.36 -0.55 8.46 8.65 2b1xA1 ARG 324 HA 0.00 0.34 1.07 -0.75 4.34 5.00 2b1xA1 ARG 324 HB2 -0.72 0.02 -0.05 -0.04 1.90 1.10 2b1xA1 ARG 324 HB3 -0.17 -0.04 -0.07 -0.04 1.80 1.47 2b1xA1 ARG 324 HG2 -0.70 -0.05 0.04 -0.04 1.67 0.92 2b1xA1 ARG 324 HG3 -1.06 -0.03 -0.15 -0.04 1.67 0.38 2b1xA1 ARG 324 HD2 -0.25 0.08 -0.38 -0.04 3.22 2.63 2b1xA1 ARG 324 HD3 -0.67 0.00 -0.27 -0.04 3.22 2.25 2b1xA1 LEU 325 H -0.08 0.50 0.38 -0.55 8.37 8.63 2b1xA1 LEU 325 HA -0.20 0.37 1.10 -0.75 4.35 4.87 2b1xA1 LEU 325 HB2 0.07 -0.06 0.25 -0.04 1.64 1.86 2b1xA1 LEU 325 HB3 0.07 0.02 -0.01 -0.04 1.64 1.68 2b1xA1 LEU 325 HG 0.25 -0.10 -0.08 -0.04 1.64 1.66 2b1xA1 LEU 325 HD13 0.25 0.02 -0.01 -0.04 0.93 1.15 2b1xA1 LEU 325 HD23 0.18 0.03 0.01 -0.04 0.89 1.08 2b1xA1 TRP 326 H -0.02 0.62 0.22 -0.55 7.97 8.25 2b1xA1 TRP 326 HA 0.05 0.10 0.86 -0.75 4.62 4.87 2b1xA1 TRP 326 HB2 0.34 -0.01 0.23 -0.04 3.23 3.75 2b1xA1 TRP 326 HB3 0.17 -0.06 0.12 -0.04 3.23 3.42 2b1xA1 TRP 326 HD1 0.20 0.01 -0.09 -0.04 7.22 7.29 2b1xA1 TRP 326 HE1 -0.02 0.06 -0.34 -0.04 10.20 9.86 2b1xA1 TRP 326 HE3 0.03 0.02 -0.05 -0.04 7.59 7.55 2b1xA1 TRP 326 HZ2 -0.41 0.05 -0.15 -0.04 7.44 6.90 2b1xA1 TRP 326 HZ3 0.37 -0.02 -0.10 -0.04 7.13 7.34 2b1xA1 TRP 326 HH2 0.48 -0.01 -0.11 -0.04 7.19 7.51 2b1xA1 HIS 327 H 0.16 0.69 0.07 -0.55 8.41 8.78 2b1xA1 HIS 327 HA -0.11 0.14 0.56 -0.75 4.63 4.47 2b1xA1 HIS 327 HB2 -0.05 -0.01 0.06 -0.04 3.26 3.21 2b1xA1 HIS 327 HB3 -0.08 -0.01 0.20 -0.04 3.20 3.26 2b1xA1 HIS 327 HD2 -0.21 -0.12 -0.18 -0.04 6.97 6.42 2b1xA1 HIS 327 HE1 -0.07 0.05 -0.03 -0.04 7.75 7.66 2b1xA1 PRO 328 HA -0.01 0.03 0.61 -0.51 4.44 4.57 2b1xA1 PRO 328 HB2 -0.18 0.02 -0.01 -0.04 2.28 2.08 2b1xA1 PRO 328 HB3 -0.58 -0.01 0.12 -0.04 2.02 1.51 2b1xA1 PRO 328 HG2 -0.94 -0.02 0.20 -0.04 2.03 1.23 2b1xA1 PRO 328 HG3 -2.19 0.04 0.12 -0.04 2.03 -0.04 2b1xA1 PRO 328 HD2 -0.78 0.07 0.26 -0.04 3.68 3.19 2b1xA1 PRO 328 HD3 -0.76 0.27 0.34 -0.04 3.65 3.46 2b1xA1 LEU 329 H 0.00 0.45 0.43 -0.55 8.37 8.70 2b1xA1 LEU 329 HA -0.09 0.19 0.74 -0.75 4.35 4.44 2b1xA1 LEU 329 HB2 -0.01 0.02 -0.32 -0.04 1.64 1.28 2b1xA1 LEU 329 HB3 -0.02 -0.04 -0.12 -0.04 1.64 1.41 2b1xA1 LEU 329 HG -0.02 0.01 -0.28 -0.04 1.64 1.31 2b1xA1 LEU 329 HD13 0.01 -0.00 -0.27 -0.04 0.93 0.62 2b1xA1 LEU 329 HD23 -0.03 0.03 -0.14 -0.04 0.89 0.71 2b1xA1 GLY 330 H -0.06 0.46 0.35 -0.55 8.43 8.63 2b1xA1 GLY 330 HA2 -0.76 0.12 0.27 -0.51 4.01 3.13 2b1xA1 GLY 330 HA3 -0.23 0.04 0.42 -0.51 4.01 3.73 2b1xA1 PRO 331 HA 0.07 0.11 0.44 -0.51 4.44 4.55 2b1xA1 PRO 331 HB2 0.02 0.06 -0.16 -0.04 2.28 2.16 2b1xA1 PRO 331 HB3 0.07 0.01 -0.17 -0.04 2.02 1.89 2b1xA1 PRO 331 HG2 -0.05 0.05 0.01 -0.04 2.03 2.00 2b1xA1 PRO 331 HG3 -0.01 0.02 -0.03 -0.04 2.03 1.98 2b1xA1 PRO 331 HD2 -0.20 0.15 0.20 -0.04 3.68 3.79 2b1xA1 PRO 331 HD3 -0.30 0.16 0.13 -0.04 3.65 3.60 2b1xA1 ASP 332 H -0.06 0.05 -0.42 -0.55 8.40 7.42 2b1xA1 ASP 332 HA 0.01 0.24 0.67 -0.75 4.63 4.80 2b1xA1 ASP 332 HB2 0.02 0.06 -0.02 -0.04 2.71 2.73 2b1xA1 ASP 332 HB3 0.01 0.03 -0.23 -0.04 2.70 2.47 2b1xA1 LYS 333 H 0.01 0.36 -0.31 -0.55 8.42 7.92 2b1xA1 LYS 333 HA 0.05 0.17 0.96 -0.75 4.32 4.74 2b1xA1 LYS 333 HB2 0.00 -0.03 -0.46 -0.04 1.87 1.34 2b1xA1 LYS 333 HB3 -0.02 -0.10 -0.15 -0.04 1.79 1.49 2b1xA1 LYS 333 HG2 0.02 0.06 -0.13 -0.04 1.46 1.37 2b1xA1 LYS 333 HG3 0.03 0.02 -0.07 -0.04 1.46 1.40 2b1xA1 LYS 333 HD2 0.01 -0.02 -0.13 -0.04 1.69 1.52 2b1xA1 LYS 333 HD3 -0.00 -0.00 -0.17 -0.04 1.68 1.47 2b1xA1 LYS 333 HE2 0.02 0.02 -0.12 -0.04 2.99 2.86 2b1xA1 LYS 333 HE3 0.03 -0.01 -0.11 -0.04 2.99 2.87 2b1xA1 MET 334 H 0.07 0.69 0.45 -0.55 8.47 9.13 2b1xA1 MET 334 HA 0.05 0.12 0.72 -0.75 4.52 4.65 2b1xA1 MET 334 HB2 0.20 0.08 -0.06 -0.04 2.15 2.32 2b1xA1 MET 334 HB3 0.20 -0.03 -0.15 -0.04 2.03 2.01 2b1xA1 MET 334 HG2 0.14 0.06 -0.17 -0.04 2.63 2.62 2b1xA1 MET 334 HG3 0.12 -0.10 -0.22 -0.04 2.56 2.31 2b1xA1 MET 334 HE3 0.02 -0.01 -0.23 -0.04 2.10 1.84 2b1xA1 GLU 335 H 0.05 0.63 0.25 -0.55 8.60 8.99 2b1xA1 GLU 335 HA -0.09 0.20 1.00 -0.75 4.29 4.64 2b1xA1 GLU 335 HB2 0.01 -0.04 -0.06 -0.04 2.09 1.95 2b1xA1 GLU 335 HB3 0.07 -0.01 0.09 -0.04 1.99 2.10 2b1xA1 GLU 335 HG2 -0.07 0.07 -0.24 -0.04 2.34 2.06 2b1xA1 GLU 335 HG3 -0.04 -0.01 -0.13 -0.04 2.34 2.12 2b1xA1 VAL 336 H -0.52 0.45 0.29 -0.55 8.24 7.91 2b1xA1 VAL 336 HA -0.18 0.29 0.93 -0.75 4.13 4.42 2b1xA1 VAL 336 HB -2.05 -0.07 0.10 -0.04 2.12 0.07 2b1xA1 VAL 336 HG13 -0.32 -0.01 -0.12 -0.04 0.97 0.48 2b1xA1 VAL 336 HG23 -0.11 -0.01 -0.04 -0.04 0.95 0.75 2b1xA1 MET 337 H -0.19 0.49 0.34 -0.55 8.47 8.56 2b1xA1 MET 337 HA -0.12 0.35 0.74 -0.75 4.52 4.74 2b1xA1 MET 337 HB2 0.08 -0.13 0.25 -0.04 2.15 2.32 2b1xA1 MET 337 HB3 -0.21 0.03 0.06 -0.04 2.03 1.87 2b1xA1 MET 337 HG2 -0.07 0.08 -0.14 -0.04 2.63 2.46 2b1xA1 MET 337 HG3 -0.03 0.01 -0.10 -0.04 2.56 2.40 2b1xA1 MET 337 HE3 -0.23 -0.01 -0.03 -0.04 2.10 1.80 2b1xA1 SER 338 H 0.05 0.66 0.21 -0.55 8.46 8.83 2b1xA1 SER 338 HA 0.07 0.21 1.03 -0.75 4.49 5.05 2b1xA1 SER 338 HB2 0.38 -0.05 -0.01 -0.04 3.95 4.23 2b1xA1 SER 338 HB3 0.47 -0.07 0.20 -0.04 3.93 4.49 2b1xA1 PHE 339 H 0.31 0.82 0.46 -0.55 8.34 9.37 2b1xA1 PHE 339 HA 0.05 0.12 0.80 -0.75 4.62 4.83 2b1xA1 PHE 339 HB2 -0.08 -0.04 0.14 -0.04 3.15 3.13 2b1xA1 PHE 339 HB3 -0.05 0.00 -0.06 -0.04 3.06 2.91 2b1xA1 PHE 339 HD2 -0.00 0.11 -0.08 -0.04 7.28 7.27 2b1xA1 PHE 339 HE2 0.09 0.01 -0.05 -0.04 7.38 7.39 2b1xA1 PHE 339 HZ 0.10 0.11 -0.05 -0.04 7.32 7.44 2b1xA1 PHE 340 H 0.12 0.24 0.22 -0.55 8.34 8.37 2b1xA1 PHE 340 HA -0.35 0.28 1.08 -0.75 4.62 4.88 2b1xA1 PHE 340 HB2 -1.00 -0.00 0.09 -0.04 3.15 2.20 2b1xA1 PHE 340 HB3 -0.17 0.01 0.21 -0.04 3.06 3.07 2b1xA1 PHE 340 HD2 -0.22 -0.03 0.01 -0.04 7.28 7.01 2b1xA1 PHE 340 HE2 0.06 -0.01 -0.10 -0.04 7.38 7.29 2b1xA1 PHE 340 HZ 0.04 -0.04 -0.10 -0.04 7.32 7.18 2b1xA1 LEU 341 H -0.65 0.68 0.33 -0.55 8.37 8.18 2b1xA1 LEU 341 HA -0.42 0.32 1.10 -0.75 4.35 4.59 2b1xA1 LEU 341 HB2 -0.29 0.01 -0.09 -0.04 1.64 1.22 2b1xA1 LEU 341 HB3 -0.32 -0.05 -0.13 -0.04 1.64 1.09 2b1xA1 LEU 341 HG -0.27 0.02 -0.31 -0.04 1.64 1.04 2b1xA1 LEU 341 HD13 -0.17 -0.03 -0.38 -0.04 0.93 0.31 2b1xA1 LEU 341 HD23 -0.44 -0.01 -0.24 -0.04 0.89 0.16 2b1xA1 VAL 342 H -0.29 0.54 0.29 -0.55 8.24 8.23 2b1xA1 VAL 342 HA -0.15 0.09 0.56 -0.75 4.13 3.87 2b1xA1 VAL 342 HB -0.30 0.10 -0.15 -0.04 2.12 1.74 2b1xA1 VAL 342 HG13 -0.00 0.02 -0.15 -0.04 0.97 0.80 2b1xA1 VAL 342 HG23 0.19 0.00 0.04 -0.04 0.95 1.14 2b1xA1 GLU 343 H -0.03 0.15 0.10 -0.55 8.60 8.27 2b1xA1 GLU 343 HA -0.07 0.15 0.37 -0.75 4.29 3.98 2b1xA1 GLU 343 HB2 -0.08 -0.01 0.11 -0.04 2.09 2.08 2b1xA1 GLU 343 HB3 -0.08 -0.12 -0.04 -0.04 1.99 1.71 2b1xA1 GLU 343 HG2 -0.09 -0.01 -0.10 -0.04 2.34 2.11 2b1xA1 GLU 343 HG3 -0.08 0.03 -0.12 -0.04 2.34 2.12 2b1xA1 LYS 344 H -0.05 0.80 0.27 -0.55 8.42 8.89 2b1xA1 LYS 344 HA -0.03 0.09 0.33 -0.75 4.32 3.95 2b1xA1 LYS 344 HB2 -0.03 -0.09 -0.05 -0.04 1.87 1.66 2b1xA1 LYS 344 HB3 -0.02 -0.02 -0.05 -0.04 1.79 1.65 2b1xA1 LYS 344 HG2 -0.03 -0.04 -0.08 -0.04 1.46 1.28 2b1xA1 LYS 344 HG3 -0.03 0.06 -0.37 -0.04 1.46 1.08 2b1xA1 LYS 344 HD2 -0.02 0.16 -0.13 -0.04 1.69 1.66 2b1xA1 LYS 344 HD3 -0.01 -0.08 -0.05 -0.04 1.68 1.49 2b1xA1 LYS 344 HE2 0.00 -0.06 -0.02 -0.04 2.99 2.88 2b1xA1 LYS 344 HE3 0.00 -0.06 -0.08 -0.04 2.99 2.81 2b1xA1 ASP 345 H -0.05 -0.02 -0.32 -0.55 8.40 7.46 2b1xA1 ASP 345 HA -0.03 0.24 0.63 -0.75 4.63 4.72 2b1xA1 ASP 345 HB2 -0.05 -0.10 -0.02 -0.04 2.71 2.49 2b1xA1 ASP 345 HB3 -0.05 -0.01 0.06 -0.04 2.70 2.66 2b1xA1 ALA 346 H -0.06 0.34 -0.40 -0.55 8.40 7.73 2b1xA1 ALA 346 HA -0.18 -0.02 0.57 -0.75 4.34 3.95 2b1xA1 ALA 346 HB3 -0.09 0.01 0.06 -0.04 1.41 1.35 2b1xA1 PRO 347 HA -0.04 0.14 0.53 -0.51 4.44 4.56 2b1xA1 PRO 347 HB2 -0.69 -0.15 0.04 -0.04 2.28 1.44 2b1xA1 PRO 347 HB3 0.09 0.07 0.16 -0.04 2.02 2.31 2b1xA1 PRO 347 HG2 -0.13 0.04 0.15 -0.04 2.03 2.05 2b1xA1 PRO 347 HG3 -0.00 0.08 0.15 -0.04 2.03 2.21 2b1xA1 PRO 347 HD2 -0.47 0.08 0.26 -0.04 3.68 3.51 2b1xA1 PRO 347 HD3 -0.21 0.12 0.29 -0.04 3.65 3.81 2b1xA1 ASP 348 H 0.03 0.17 0.18 -0.55 8.40 8.24 2b1xA1 ASP 348 HA 0.01 0.15 0.28 -0.75 4.63 4.31 2b1xA1 ASP 348 HB2 0.10 -0.04 0.15 -0.04 2.71 2.88 2b1xA1 ASP 348 HB3 0.08 0.03 0.01 -0.04 2.70 2.78 2b1xA1 TRP 349 H 0.22 0.07 -0.15 -0.55 7.97 7.56 2b1xA1 TRP 349 HA 0.07 0.09 0.44 -0.75 4.62 4.47 2b1xA1 TRP 349 HB2 0.07 0.07 0.06 -0.04 3.23 3.39 2b1xA1 TRP 349 HB3 0.07 -0.00 0.10 -0.04 3.23 3.36 2b1xA1 TRP 349 HD1 0.07 -0.03 0.04 -0.04 7.22 7.26 2b1xA1 TRP 349 HE1 0.06 -0.00 0.05 -0.04 10.20 10.27 2b1xA1 TRP 349 HE3 0.12 -0.02 -0.33 -0.04 7.59 7.32 2b1xA1 TRP 349 HZ2 0.08 -0.04 0.05 -0.04 7.44 7.49 2b1xA1 TRP 349 HZ3 0.21 0.08 -0.03 -0.04 7.13 7.36 2b1xA1 TRP 349 HH2 0.20 0.12 0.02 -0.04 7.19 7.49 2b1xA1 PHE 350 H -1.00 0.16 -0.28 -0.55 8.34 6.67 2b1xA1 PHE 350 HA -0.41 0.09 0.45 -0.75 4.62 3.98 2b1xA1 PHE 350 HB2 -1.85 -0.06 0.12 -0.04 3.15 1.33 2b1xA1 PHE 350 HB3 -0.69 0.12 0.11 -0.04 3.06 2.56 2b1xA1 PHE 350 HD2 -0.25 -0.01 -0.08 -0.04 7.28 6.91 2b1xA1 PHE 350 HE2 0.03 0.05 0.03 -0.04 7.38 7.45 2b1xA1 PHE 350 HZ 0.06 0.08 0.03 -0.04 7.32 7.44 2b1xA1 LYS 351 H -0.03 0.35 -0.17 -0.55 8.42 8.01 2b1xA1 LYS 351 HA 0.12 0.05 0.41 -0.75 4.32 4.15 2b1xA1 LYS 351 HB2 0.04 0.05 0.11 -0.04 1.87 2.03 2b1xA1 LYS 351 HB3 0.09 -0.01 -0.03 -0.04 1.79 1.80 2b1xA1 LYS 351 HG2 0.09 -0.03 -0.07 -0.04 1.46 1.41 2b1xA1 LYS 351 HG3 0.03 0.09 -0.20 -0.04 1.46 1.34 2b1xA1 LYS 351 HD2 0.02 -0.08 -0.06 -0.04 1.69 1.53 2b1xA1 LYS 351 HD3 0.03 -0.03 -0.08 -0.04 1.68 1.57 2b1xA1 LYS 351 HE2 -0.00 0.09 -0.09 -0.04 2.99 2.95 2b1xA1 LYS 351 HE3 -0.01 0.20 -0.12 -0.04 2.99 3.02 2b1xA1 ASP 352 H 0.06 0.48 -0.13 -0.55 8.40 8.27 2b1xA1 ASP 352 HA 0.15 0.03 0.44 -0.75 4.63 4.50 2b1xA1 ASP 352 HB2 0.10 0.01 0.12 -0.04 2.71 2.90 2b1xA1 ASP 352 HB3 0.13 0.09 0.14 -0.04 2.70 3.02 2b1xA1 GLU 353 H 0.06 0.51 -0.04 -0.55 8.60 8.59 2b1xA1 GLU 353 HA 0.04 -0.01 0.50 -0.75 4.29 4.06 2b1xA1 GLU 353 HB2 -0.01 0.05 0.19 -0.04 2.09 2.29 2b1xA1 GLU 353 HB3 0.05 0.02 0.00 -0.04 1.99 2.02 2b1xA1 GLU 353 HG2 0.30 0.11 0.09 -0.04 2.34 2.80 2b1xA1 GLU 353 HG3 0.34 -0.02 0.01 -0.04 2.34 2.64 2b1xA1 SER 354 H -0.23 0.63 -0.13 -0.55 8.46 8.18 2b1xA1 SER 354 HA -0.01 0.10 0.40 -0.75 4.49 4.23 2b1xA1 SER 354 HB2 -0.75 0.01 0.18 -0.04 3.95 3.35 2b1xA1 SER 354 HB3 0.04 -0.01 0.21 -0.04 3.93 4.13 2b1xA1 TYR 355 H 0.05 0.53 -0.10 -0.55 8.29 8.22 2b1xA1 TYR 355 HA -1.33 -0.01 0.51 -0.75 4.56 2.98 2b1xA1 TYR 355 HB2 -0.52 -0.02 0.12 -0.04 3.06 2.60 2b1xA1 TYR 355 HB3 -0.19 0.15 0.26 -0.04 2.98 3.15 2b1xA1 TYR 355 HD2 -0.29 0.01 0.04 -0.04 7.15 6.87 2b1xA1 TYR 355 HE2 -0.05 -0.02 -0.02 -0.04 6.85 6.72 2b1xA1 LYS 356 H -0.15 0.56 -0.09 -0.55 8.42 8.19 2b1xA1 LYS 356 HA -0.54 -0.01 0.55 -0.75 4.32 3.56 2b1xA1 LYS 356 HB2 -0.10 0.09 0.15 -0.04 1.87 1.97 2b1xA1 LYS 356 HB3 -0.16 -0.03 0.09 -0.04 1.79 1.65 2b1xA1 LYS 356 HG2 -0.07 0.25 0.10 -0.04 1.46 1.71 2b1xA1 LYS 356 HG3 -0.06 -0.06 0.02 -0.04 1.46 1.32 2b1xA1 LYS 356 HD2 -0.25 -0.00 0.03 -0.04 1.69 1.43 2b1xA1 LYS 356 HD3 -0.76 -0.02 -0.05 -0.04 1.68 0.80 2b1xA1 LYS 356 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 2b1xA1 LYS 356 HE3 0.16 -0.01 -0.01 -0.04 2.99 3.09 2b1xA1 SER 357 H -0.07 0.52 -0.17 -0.55 8.46 8.19 2b1xA1 SER 357 HA -0.01 0.01 0.27 -0.75 4.49 4.01 2b1xA1 SER 357 HB2 0.17 0.06 0.12 -0.04 3.95 4.26 2b1xA1 SER 357 HB3 0.34 0.07 -0.04 -0.04 3.93 4.26 2b1xA1 TYR 358 H -0.23 0.61 -0.11 -0.55 8.29 8.01 2b1xA1 TYR 358 HA -1.74 -0.01 0.48 -0.75 4.56 2.53 2b1xA1 TYR 358 HB2 -0.39 -0.02 0.07 -0.04 3.06 2.67 2b1xA1 TYR 358 HB3 -0.46 0.16 0.20 -0.04 2.98 2.83 2b1xA1 TYR 358 HD2 -0.12 0.05 -0.05 -0.04 7.15 6.99 2b1xA1 TYR 358 HE2 0.16 -0.05 -0.11 -0.04 6.85 6.82 2b1xA1 LEU 359 H -0.37 0.45 -0.24 -0.55 8.37 7.67 2b1xA1 LEU 359 HA -0.68 0.01 0.17 -0.75 4.35 3.09 2b1xA1 LEU 359 HB2 -0.49 0.13 0.13 -0.04 1.64 1.37 2b1xA1 LEU 359 HB3 -0.45 0.04 0.15 -0.04 1.64 1.34 2b1xA1 LEU 359 HG -0.24 -0.02 -0.08 -0.04 1.64 1.26 2b1xA1 LEU 359 HD13 -0.07 -0.02 0.03 -0.04 0.93 0.83 2b1xA1 LEU 359 HD23 -0.34 -0.01 -0.03 -0.04 0.89 0.47 2b1xA1 ARG 360 H -0.24 0.51 -0.13 -0.55 8.46 8.05 2b1xA1 ARG 360 HA -0.15 0.07 0.40 -0.75 4.34 3.91 2b1xA1 ARG 360 HB2 -0.08 0.18 0.12 -0.04 1.90 2.08 2b1xA1 ARG 360 HB3 -0.04 -0.10 0.05 -0.04 1.80 1.66 2b1xA1 ARG 360 HG2 -0.06 0.06 0.11 -0.04 1.67 1.73 2b1xA1 ARG 360 HG3 -0.11 -0.08 0.01 -0.04 1.67 1.46 2b1xA1 ARG 360 HD2 -0.22 -0.16 -0.04 -0.04 3.22 2.76 2b1xA1 ARG 360 HD3 -0.16 0.23 0.16 -0.04 3.22 3.41 2b1xA1 THR 361 H -0.17 0.30 -0.42 -0.55 8.28 7.44 2b1xA1 THR 361 HA 0.11 -0.04 0.92 -0.75 4.39 4.62 2b1xA1 THR 361 HB -0.07 -0.13 -0.01 -0.04 4.32 4.06 2b1xA1 THR 361 HG23 0.18 0.02 -0.09 -0.04 1.22 1.29 2b1xA1 PHE 362 H -0.12 0.77 0.19 -0.55 8.34 8.63 2b1xA1 PHE 362 HA 0.13 -0.00 0.89 -0.75 4.62 4.88 2b1xA1 PHE 362 HB2 0.14 0.13 0.07 -0.04 3.15 3.44 2b1xA1 PHE 362 HB3 0.33 -0.13 0.11 -0.04 3.06 3.33 2b1xA1 PHE 362 HD2 0.45 0.00 -0.09 -0.04 7.28 7.60 2b1xA1 PHE 362 HE2 0.08 0.03 -0.11 -0.04 7.38 7.34 2b1xA1 PHE 362 HZ -0.16 0.02 -0.09 -0.04 7.32 7.05 2b1xA1 GLY 363 H 0.44 0.07 0.09 -0.55 8.43 8.48 2b1xA1 GLY 363 HA2 0.29 0.03 0.32 -0.51 4.01 4.14 2b1xA1 GLY 363 HA3 -0.12 0.19 0.72 -0.51 4.01 4.29 2b1xA1 ILE 364 H -0.52 0.16 0.12 -0.55 8.25 7.45 2b1xA1 ILE 364 HA -1.29 0.06 0.16 -0.75 4.18 2.36 2b1xA1 ILE 364 HB -1.38 -0.04 0.05 -0.04 1.89 0.48 2b1xA1 ILE 364 HG12 -0.68 0.04 -0.04 -0.04 1.49 0.77 2b1xA1 ILE 364 HG13 -2.30 -0.02 -0.02 -0.04 1.21 -1.17 2b1xA1 ILE 364 HG23 -0.33 0.02 -0.07 -0.04 0.93 0.51 2b1xA1 ILE 364 HD13 -0.26 0.00 -0.05 -0.04 0.88 0.54 2b1xA1 SER 365 H -0.29 0.10 -0.23 -0.55 8.46 7.49 2b1xA1 SER 365 HA -0.19 0.22 0.91 -0.75 4.49 4.67 2b1xA1 SER 365 HB2 -0.13 -0.00 0.09 -0.04 3.95 3.86 2b1xA1 SER 365 HB3 -0.17 -0.07 -0.05 -0.04 3.93 3.60 2b1xA1 GLY 366 H -0.18 0.17 -0.61 -0.55 8.43 7.25 2b1xA1 GLY 366 HA2 -0.14 0.15 -0.16 -0.51 4.01 3.35 2b1xA1 GLY 366 HA3 -0.14 -0.03 -0.52 -0.51 4.01 2.81 2b1xA1 GLY 367 H -0.06 0.74 0.26 -0.55 8.43 8.82 2b1xA1 GLY 367 HA2 -0.10 0.03 0.37 -0.51 4.01 3.80 2b1xA1 GLY 367 HA3 -0.10 0.04 0.37 -0.51 4.01 3.81 2b1xA1 PHE 368 H 0.03 0.44 -0.01 -0.55 8.34 8.25 2b1xA1 PHE 368 HA -0.22 0.09 0.75 -0.75 4.62 4.49 2b1xA1 PHE 368 HB2 -1.21 0.22 0.09 -0.04 3.15 2.21 2b1xA1 PHE 368 HB3 -0.98 -0.07 -0.08 -0.04 3.06 1.89 2b1xA1 PHE 368 HD2 -0.85 -0.03 0.00 -0.04 7.28 6.36 2b1xA1 PHE 368 HE2 -0.17 0.02 -0.09 -0.04 7.38 7.10 2b1xA1 PHE 368 HZ -0.08 0.08 -0.32 -0.04 7.32 6.96 2b1xA1 GLU 369 H -0.24 0.47 0.06 -0.55 8.60 8.33 2b1xA1 GLU 369 HA 0.12 -0.04 0.12 -0.75 4.29 3.73 2b1xA1 GLU 369 HB2 0.18 -0.07 0.16 -0.04 2.09 2.32 2b1xA1 GLU 369 HB3 0.11 0.34 0.02 -0.04 1.99 2.43 2b1xA1 GLU 369 HG2 0.55 0.06 -0.16 -0.04 2.34 2.75 2b1xA1 GLU 369 HG3 0.43 -0.10 0.02 -0.04 2.34 2.66 2b1xA1 GLN 370 H -0.05 0.63 -0.35 -0.55 8.47 8.15 2b1xA1 GLN 370 HA 0.00 0.01 0.35 -0.75 4.36 3.97 2b1xA1 GLN 370 HB2 -0.06 -0.08 0.01 -0.04 2.15 1.98 2b1xA1 GLN 370 HB3 -0.08 0.14 -0.10 -0.04 2.02 1.94 2b1xA1 GLN 370 HG2 -0.08 0.13 -0.09 -0.04 2.40 2.32 2b1xA1 GLN 370 HG3 -0.07 -0.08 -0.18 -0.04 2.39 2.01 2b1xA1 GLN 370 HE21 -0.09 -0.06 -0.14 -0.04 6.97 6.64 2b1xA1 GLN 370 HE22 -0.10 0.26 -0.62 -0.04 7.69 7.19 2b1xA1 ASP 371 H -0.05 0.42 -0.30 -0.55 8.40 7.92 2b1xA1 ASP 371 HA -0.11 0.04 0.64 -0.75 4.63 4.44 2b1xA1 ASP 371 HB2 -0.06 0.16 0.10 -0.04 2.71 2.87 2b1xA1 ASP 371 HB3 -0.16 -0.06 0.03 -0.04 2.70 2.47 2b1xA1 ASP 372 H -0.07 0.41 -0.11 -0.55 8.40 8.09 2b1xA1 ASP 372 HA -0.59 0.00 0.50 -0.75 4.63 3.80 2b1xA1 ASP 372 HB2 -0.22 0.12 0.08 -0.04 2.71 2.65 2b1xA1 ASP 372 HB3 -1.35 -0.04 -0.07 -0.04 2.70 1.20 2b1xA1 ALA 373 H -0.24 0.68 -0.22 -0.55 8.40 8.08 2b1xA1 ALA 373 HA -0.18 -0.04 0.27 -0.75 4.34 3.64 2b1xA1 ALA 373 HB3 0.17 0.04 0.00 -0.04 1.41 1.59 2b1xA1 GLU 374 H -0.13 0.42 -0.19 -0.55 8.60 8.15 2b1xA1 GLU 374 HA -0.03 -0.00 0.50 -0.75 4.29 4.01 2b1xA1 GLU 374 HB2 -0.05 0.05 0.14 -0.04 2.09 2.18 2b1xA1 GLU 374 HB3 -0.10 0.12 0.19 -0.04 1.99 2.16 2b1xA1 GLU 374 HG2 -0.06 0.01 -0.01 -0.04 2.34 2.24 2b1xA1 GLU 374 HG3 -0.06 -0.03 -0.22 -0.04 2.34 1.99 2b1xA1 ASN 375 H -0.27 0.62 -0.16 -0.55 8.53 8.17 2b1xA1 ASN 375 HA -0.08 -0.00 0.43 -0.75 4.76 4.35 2b1xA1 ASN 375 HB2 -0.42 0.15 0.16 -0.04 2.88 2.73 2b1xA1 ASN 375 HB3 -0.09 -0.08 -0.01 -0.04 2.79 2.58 2b1xA1 ASN 375 HD21 -0.12 -0.00 -0.01 -0.04 7.03 6.86 2b1xA1 ASN 375 HD22 -0.11 -0.07 -0.06 -0.04 7.74 7.46 2b1xA1 TRP 376 H -0.32 0.52 -0.18 -0.55 7.97 7.45 2b1xA1 TRP 376 HA -0.06 -0.00 0.38 -0.75 4.62 4.18 2b1xA1 TRP 376 HB2 -0.02 0.07 -0.04 -0.04 3.23 3.20 2b1xA1 TRP 376 HB3 -0.09 -0.08 -0.06 -0.04 3.23 2.96 2b1xA1 TRP 376 HD1 -0.10 -0.06 -0.16 -0.04 7.22 6.86 2b1xA1 TRP 376 HE1 -0.15 -0.03 -0.06 -0.04 10.20 9.92 2b1xA1 TRP 376 HE3 -0.03 -0.01 -0.18 -0.04 7.59 7.33 2b1xA1 TRP 376 HZ2 0.03 0.00 -0.04 -0.04 7.44 7.38 2b1xA1 TRP 376 HZ3 0.18 -0.01 -0.14 -0.04 7.13 7.12 2b1xA1 TRP 376 HH2 0.38 0.01 -0.08 -0.04 7.19 7.46 2b1xA1 ARG 377 H 0.11 0.57 -0.16 -0.55 8.46 8.43 2b1xA1 ARG 377 HA 0.10 0.15 0.55 -0.75 4.34 4.39 2b1xA1 ARG 377 HB2 0.07 0.02 0.08 -0.04 1.90 2.03 2b1xA1 ARG 377 HB3 0.11 -0.09 -0.04 -0.04 1.80 1.74 2b1xA1 ARG 377 HG2 0.03 0.24 0.24 -0.04 1.67 2.13 2b1xA1 ARG 377 HG3 0.03 -0.05 -0.05 -0.04 1.67 1.57 2b1xA1 ARG 377 HD2 0.08 -0.00 -0.08 -0.04 3.22 3.17 2b1xA1 ARG 377 HD3 0.03 -0.03 0.01 -0.04 3.22 3.18 2b1xA1 SER 378 H 0.03 0.53 -0.18 -0.55 8.46 8.29 2b1xA1 SER 378 HA 0.02 0.01 0.49 -0.75 4.49 4.25 2b1xA1 SER 378 HB2 -0.01 0.01 0.11 -0.04 3.95 4.02 2b1xA1 SER 378 HB3 -0.00 0.15 0.18 -0.04 3.93 4.22 2b1xA1 ILE 379 H 0.05 0.60 -0.03 -0.55 8.25 8.32 2b1xA1 ILE 379 HA 0.01 -0.01 0.43 -0.75 4.18 3.86 2b1xA1 ILE 379 HB 0.06 0.10 0.16 -0.04 1.89 2.17 2b1xA1 ILE 379 HG12 0.01 -0.06 0.04 -0.04 1.49 1.44 2b1xA1 ILE 379 HG13 0.05 0.26 0.13 -0.04 1.21 1.61 2b1xA1 ILE 379 HG23 -0.02 -0.02 -0.13 -0.04 0.93 0.72 2b1xA1 ILE 379 HD13 0.10 -0.03 -0.06 -0.04 0.88 0.86 2b1xA1 THR 380 H 0.05 0.50 -0.23 -0.55 8.28 8.06 2b1xA1 THR 380 HA -0.00 -0.03 0.21 -0.75 4.39 3.82 2b1xA1 THR 380 HB 0.04 0.27 0.26 -0.04 4.32 4.86 2b1xA1 THR 380 HG23 0.02 -0.00 -0.15 -0.04 1.22 1.05 2b1xA1 ARG 381 H 0.03 0.54 -0.15 -0.55 8.46 8.33 2b1xA1 ARG 381 HA 0.02 0.00 0.42 -0.75 4.34 4.03 2b1xA1 ARG 381 HB2 0.02 0.07 0.16 -0.04 1.90 2.12 2b1xA1 ARG 381 HB3 0.02 0.09 0.19 -0.04 1.80 2.06 2b1xA1 ARG 381 HG2 0.02 -0.03 -0.25 -0.04 1.67 1.37 2b1xA1 ARG 381 HG3 0.02 -0.05 0.03 -0.04 1.67 1.63 2b1xA1 ARG 381 HD2 0.02 0.02 0.01 -0.04 3.22 3.23 2b1xA1 ARG 381 HD3 0.01 0.00 0.00 -0.04 3.22 3.20 2b1xA1 VAL 382 H 0.01 0.51 -0.05 -0.55 8.24 8.16 2b1xA1 VAL 382 HA 0.02 0.01 0.52 -0.75 4.13 3.92 2b1xA1 VAL 382 HB 0.01 0.04 0.13 -0.04 2.12 2.26 2b1xA1 VAL 382 HG13 0.00 0.03 0.03 -0.04 0.97 0.99 2b1xA1 VAL 382 HG23 0.02 -0.03 0.08 -0.04 0.95 0.98 2b1xA1 MET 383 H 0.00 0.56 -0.30 -0.55 8.47 8.18 2b1xA1 MET 383 HA -0.00 0.02 0.53 -0.75 4.52 4.31 2b1xA1 MET 383 HB2 -0.01 0.10 0.01 -0.04 2.15 2.20 2b1xA1 MET 383 HB3 -0.02 -0.07 0.09 -0.04 2.03 1.99 2b1xA1 MET 383 HG2 -0.02 0.14 0.01 -0.04 2.63 2.71 2b1xA1 MET 383 HG3 -0.04 -0.09 -0.05 -0.04 2.56 2.34 2b1xA1 MET 383 HE3 -0.03 0.08 -0.18 -0.04 2.10 1.93 2b1xA1 GLY 384 H 0.01 0.39 -0.39 -0.55 8.43 7.90 2b1xA1 GLY 384 HA2 0.02 0.21 0.72 -0.51 4.01 4.45 2b1xA1 GLY 384 HA3 0.02 0.00 0.32 -0.51 4.01 3.85 2b1xA1 GLY 385 H 0.03 0.40 -0.20 -0.55 8.43 8.11 2b1xA1 GLY 385 HA2 0.05 0.05 0.54 -0.51 4.01 4.14 2b1xA1 GLY 385 HA3 0.06 -0.01 0.35 -0.51 4.01 3.90 2b1xA1 GLN 386 H 0.06 0.15 0.21 -0.55 8.47 8.34 2b1xA1 GLN 386 HA 0.05 0.15 0.30 -0.75 4.36 4.11 2b1xA1 GLN 386 HB2 0.06 0.02 0.09 -0.04 2.15 2.28 2b1xA1 GLN 386 HB3 0.05 0.06 0.16 -0.04 2.02 2.25 2b1xA1 GLN 386 HG2 0.08 -0.10 0.13 -0.04 2.40 2.47 2b1xA1 GLN 386 HG3 0.11 0.04 -0.16 -0.04 2.39 2.34 2b1xA1 GLN 386 HE21 0.03 0.02 0.02 -0.04 6.97 7.00 2b1xA1 GLN 386 HE22 0.04 -0.03 0.03 -0.04 7.69 7.70 2b1xA1 PHE 387 H 0.20 0.05 -0.10 -0.55 8.34 7.94 2b1xA1 PHE 387 HA 0.01 0.13 0.58 -0.75 4.62 4.59 2b1xA1 PHE 387 HB2 0.01 0.00 0.08 -0.04 3.15 3.19 2b1xA1 PHE 387 HB3 0.01 -0.02 0.06 -0.04 3.06 3.06 2b1xA1 PHE 387 HD2 0.00 -0.00 -0.05 -0.04 7.28 7.19 2b1xA1 PHE 387 HE2 0.00 0.01 -0.04 -0.04 7.38 7.32 2b1xA1 PHE 387 HZ 0.00 0.01 -0.03 -0.04 7.32 7.26 2b1xA1 ALA 388 H 0.11 0.03 -0.21 -0.55 8.40 7.78 2b1xA1 ALA 388 HA -0.12 0.02 0.38 -0.75 4.34 3.86 2b1xA1 ALA 388 HB3 0.02 0.04 0.10 -0.04 1.41 1.52 2b1xA1 LYS 389 H -0.02 0.35 -0.53 -0.55 8.42 7.67 2b1xA1 LYS 389 HA -0.03 0.04 0.03 -0.75 4.32 3.61 2b1xA1 LYS 389 HB2 0.01 0.10 0.03 -0.04 1.87 1.97 2b1xA1 LYS 389 HB3 0.01 -0.12 -0.03 -0.04 1.79 1.61 2b1xA1 LYS 389 HG2 0.01 -0.05 -0.03 -0.04 1.46 1.34 2b1xA1 LYS 389 HG3 0.01 0.19 -0.16 -0.04 1.46 1.46 2b1xA1 LYS 389 HD2 0.03 -0.04 -0.26 -0.04 1.69 1.38 2b1xA1 LYS 389 HD3 0.03 -0.13 -0.03 -0.04 1.68 1.51 2b1xA1 LYS 389 HE2 0.04 -0.10 0.02 -0.04 2.99 2.91 2b1xA1 LYS 389 HE3 0.03 0.33 0.14 -0.04 2.99 3.45 2b1xA1 THR 390 H -0.14 0.36 -0.45 -0.55 8.28 7.51 2b1xA1 THR 390 HA -0.04 0.06 0.66 -0.75 4.39 4.31 2b1xA1 THR 390 HB -0.06 -0.07 0.15 -0.04 4.32 4.31 2b1xA1 THR 390 HG23 0.00 0.04 0.07 -0.04 1.22 1.29 2b1xA1 GLY 391 H -0.16 0.39 -0.31 -0.55 8.43 7.81 2b1xA1 GLY 391 HA2 -0.11 0.11 0.70 -0.51 4.01 4.20 2b1xA1 GLY 391 HA3 -0.13 0.04 0.36 -0.51 4.01 3.77 2b1xA1 GLU 392 H -0.05 0.18 0.18 -0.55 8.60 8.36 2b1xA1 GLU 392 HA -0.00 0.11 0.95 -0.75 4.29 4.60 2b1xA1 GLU 392 HB2 0.03 0.03 -0.05 -0.04 2.09 2.06 2b1xA1 GLU 392 HB3 0.01 0.01 -0.17 -0.04 1.99 1.79 2b1xA1 GLU 392 HG2 -0.01 -0.01 -0.22 -0.04 2.34 2.05 2b1xA1 GLU 392 HG3 0.01 0.02 -0.12 -0.04 2.34 2.21 2b1xA1 LEU 393 H 0.02 0.93 0.31 -0.55 8.37 9.08 2b1xA1 LEU 393 HA -0.10 0.12 0.79 -0.75 4.35 4.41 2b1xA1 LEU 393 HB2 0.12 -0.03 0.03 -0.04 1.64 1.72 2b1xA1 LEU 393 HB3 -0.24 0.01 -0.04 -0.04 1.64 1.33 2b1xA1 LEU 393 HG -0.01 0.00 -0.21 -0.04 1.64 1.39 2b1xA1 LEU 393 HD13 0.03 -0.00 -0.13 -0.04 0.93 0.78 2b1xA1 LEU 393 HD23 -0.07 0.02 -0.06 -0.04 0.89 0.74 2b1xA1 ASN 394 H -0.19 0.18 0.08 -0.55 8.53 8.04 2b1xA1 ASN 394 HA -0.01 0.19 0.79 -0.75 4.76 4.96 2b1xA1 ASN 394 HB2 -0.05 0.04 0.00 -0.04 2.88 2.83 2b1xA1 ASN 394 HB3 -0.09 -0.01 0.16 -0.04 2.79 2.81 2b1xA1 ASN 394 HD21 -0.02 0.03 -0.02 -0.04 7.03 6.98 2b1xA1 ASN 394 HD22 -0.02 0.01 -0.03 -0.04 7.74 7.66 2b1xA1 TYR 395 H 0.17 0.55 0.27 -0.55 8.29 8.73 2b1xA1 TYR 395 HA 0.04 0.09 0.83 -0.75 4.56 4.77 2b1xA1 TYR 395 HB2 0.03 0.13 -0.14 -0.04 3.06 3.04 2b1xA1 TYR 395 HB3 -0.01 -0.00 0.13 -0.04 2.98 3.06 2b1xA1 TYR 395 HD2 -0.01 -0.01 -0.16 -0.04 7.15 6.93 2b1xA1 TYR 395 HE2 -0.05 -0.01 -0.13 -0.04 6.85 6.61 2b1xA1 GLN 396 H 0.09 0.04 -0.23 -0.55 8.47 7.83 2b1xA1 GLN 396 HA 0.42 0.25 0.41 -0.75 4.36 4.69 2b1xA1 GLN 396 HB2 0.01 -0.06 0.01 -0.04 2.15 2.06 2b1xA1 GLN 396 HB3 -0.06 -0.02 0.16 -0.04 2.02 2.06 2b1xA1 GLN 396 HG2 0.12 0.35 0.05 -0.04 2.40 2.88 2b1xA1 GLN 396 HG3 0.07 -0.15 0.02 -0.04 2.39 2.30 2b1xA1 GLN 396 HE21 -0.03 -0.12 0.00 -0.04 6.97 6.79 2b1xA1 GLN 396 HE22 0.01 0.60 0.09 -0.04 7.69 8.34 2b1xA1 MET 397 H 0.11 0.09 -0.48 -0.55 8.47 7.65 2b1xA1 MET 397 HA -0.05 0.05 0.43 -0.75 4.52 4.19 2b1xA1 MET 397 HB2 -0.08 0.02 -0.04 -0.04 2.15 2.01 2b1xA1 MET 397 HB3 -0.01 -0.11 -0.06 -0.04 2.03 1.81 2b1xA1 MET 397 HG2 -0.11 0.11 -0.32 -0.04 2.63 2.26 2b1xA1 MET 397 HG3 -0.24 0.02 -0.09 -0.04 2.56 2.21 2b1xA1 MET 397 HE3 -0.81 0.00 -0.07 -0.04 2.10 1.18 2b1xA1 GLY 398 H -0.06 0.21 0.25 -0.55 8.43 8.28 2b1xA1 GLY 398 HA2 -0.05 0.03 0.31 -0.51 4.01 3.80 2b1xA1 GLY 398 HA3 0.07 0.12 0.67 -0.51 4.01 4.35 2b1xA1 ARG 399 H -0.22 0.53 -0.20 -0.55 8.46 8.02 2b1xA1 ARG 399 HA -1.80 0.01 0.42 -0.75 4.34 2.21 2b1xA1 ARG 399 HB2 -0.77 0.07 0.12 -0.04 1.90 1.29 2b1xA1 ARG 399 HB3 -0.49 -0.04 0.11 -0.04 1.80 1.34 2b1xA1 ARG 399 HG2 -0.78 -0.04 -0.06 -0.04 1.67 0.76 2b1xA1 ARG 399 HG3 -2.30 0.02 -0.01 -0.04 1.67 -0.67 2b1xA1 ARG 399 HD2 -0.52 0.09 -0.12 -0.04 3.22 2.62 2b1xA1 ARG 399 HD3 -0.37 -0.09 -0.02 -0.04 3.22 2.69 2b1xA1 GLY 400 H -0.49 0.16 0.22 -0.55 8.43 7.77 2b1xA1 GLY 400 HA2 -0.17 0.01 0.34 -0.51 4.01 3.68 2b1xA1 GLY 400 HA3 -0.20 0.07 0.42 -0.51 4.01 3.80 2b1xA1 VAL 401 H -0.14 0.44 -0.19 -0.55 8.24 7.79 2b1xA1 VAL 401 HA -0.04 0.17 0.93 -0.75 4.13 4.44 2b1xA1 VAL 401 HB -0.06 -0.05 -0.01 -0.04 2.12 1.96 2b1xA1 VAL 401 HG13 -0.03 -0.02 -0.04 -0.04 0.97 0.84 2b1xA1 VAL 401 HG23 -0.09 0.06 -0.26 -0.04 0.95 0.62 2b1xA1 LEU 402 H 0.01 0.44 0.24 -0.55 8.37 8.51 2b1xA1 LEU 402 HA 0.02 0.00 0.37 -0.75 4.35 3.99 2b1xA1 LEU 402 HB2 0.14 -0.02 0.12 -0.04 1.64 1.84 2b1xA1 LEU 402 HB3 -0.29 0.02 -0.08 -0.04 1.64 1.24 2b1xA1 LEU 402 HG -0.00 -0.05 0.15 -0.04 1.64 1.70 2b1xA1 LEU 402 HD13 -0.49 -0.03 0.01 -0.04 0.93 0.38 2b1xA1 LEU 402 HD23 -0.25 0.01 0.01 -0.04 0.89 0.63 2b1xA1 GLU 403 H 0.16 0.19 0.25 -0.55 8.60 8.66 2b1xA1 GLU 403 HA 0.19 0.16 0.73 -0.75 4.29 4.62 2b1xA1 GLU 403 HB2 0.09 -0.04 0.14 -0.04 2.09 2.24 2b1xA1 GLU 403 HB3 0.08 0.04 0.10 -0.04 1.99 2.16 2b1xA1 GLU 403 HG2 0.07 0.08 -0.12 -0.04 2.34 2.34 2b1xA1 GLU 403 HG3 0.06 0.12 -0.09 -0.04 2.34 2.38 2b1xA1 PRO 404 HA -0.43 0.17 0.55 -0.51 4.44 4.22 2b1xA1 PRO 404 HB2 -0.05 -0.00 -0.00 -0.04 2.28 2.18 2b1xA1 PRO 404 HB3 -0.21 0.02 0.12 -0.04 2.02 1.92 2b1xA1 PRO 404 HG2 -0.00 0.02 0.07 -0.04 2.03 2.07 2b1xA1 PRO 404 HG3 -0.07 0.01 0.05 -0.04 2.03 1.98 2b1xA1 PRO 404 HD2 0.08 0.09 0.20 -0.04 3.68 4.00 2b1xA1 PRO 404 HD3 0.22 0.16 0.12 -0.04 3.65 4.11 2b1xA1 ASP 405 H -0.17 0.71 0.44 -0.55 8.40 8.83 2b1xA1 ASP 405 HA 0.03 0.13 0.71 -0.75 4.63 4.75 2b1xA1 ASP 405 HB2 -0.03 0.00 0.09 -0.04 2.71 2.73 2b1xA1 ASP 405 HB3 0.01 -0.01 0.11 -0.04 2.70 2.77 2b1xA1 PRO 406 HA 0.03 0.13 0.52 -0.51 4.44 4.61 2b1xA1 PRO 406 HB2 0.03 0.00 0.01 -0.04 2.28 2.28 2b1xA1 PRO 406 HB3 0.02 0.03 0.10 -0.04 2.02 2.14 2b1xA1 PRO 406 HG2 0.04 -0.01 0.06 -0.04 2.03 2.09 2b1xA1 PRO 406 HG3 0.03 0.04 0.09 -0.04 2.03 2.15 2b1xA1 PRO 406 HD2 0.05 0.03 0.31 -0.04 3.68 4.03 2b1xA1 PRO 406 HD3 0.03 0.42 0.33 -0.04 3.65 4.39 2b1xA1 ASN 407 H 0.09 0.06 -0.17 -0.55 8.53 7.97 2b1xA1 ASN 407 HA 0.05 0.19 0.66 -0.75 4.76 4.90 2b1xA1 ASN 407 HB2 0.11 0.01 0.01 -0.04 2.88 2.96 2b1xA1 ASN 407 HB3 0.07 0.01 0.09 -0.04 2.79 2.91 2b1xA1 ASN 407 HD21 0.04 -0.00 0.00 -0.04 7.03 7.03 2b1xA1 ASN 407 HD22 0.07 0.03 0.03 -0.04 7.74 7.82 2b1xA1 TRP 408 H 0.26 0.20 -0.38 -0.55 7.97 7.50 2b1xA1 TRP 408 HA 0.02 0.02 0.45 -0.75 4.62 4.35 2b1xA1 TRP 408 HB2 -0.01 -0.06 0.01 -0.04 3.23 3.14 2b1xA1 TRP 408 HB3 -0.04 0.14 0.04 -0.04 3.23 3.34 2b1xA1 TRP 408 HD1 -0.02 0.29 -0.23 -0.04 7.22 7.23 2b1xA1 TRP 408 HE1 0.27 0.05 -0.14 -0.04 10.20 10.33 2b1xA1 TRP 408 HE3 0.04 0.00 -0.08 -0.04 7.59 7.52 2b1xA1 TRP 408 HZ2 0.28 0.01 -0.09 -0.04 7.44 7.60 2b1xA1 TRP 408 HZ3 0.08 0.06 -0.08 -0.04 7.13 7.15 2b1xA1 TRP 408 HH2 0.14 0.08 -0.06 -0.04 7.19 7.31 2b1xA1 THR 409 H -0.92 0.09 0.15 -0.55 8.28 7.05 2b1xA1 THR 409 HA -0.22 0.18 0.51 -0.75 4.39 4.12 2b1xA1 THR 409 HB -0.21 -0.07 0.11 -0.04 4.32 4.10 2b1xA1 THR 409 HG23 -0.15 0.03 -0.01 -0.04 1.22 1.05 2b1xA1 GLY 410 H -1.36 -0.00 -0.18 -0.55 8.43 6.34 2b1xA1 GLY 410 HA2 -0.92 0.12 0.76 -0.51 4.01 3.46 2b1xA1 GLY 410 HA3 -0.36 0.01 0.23 -0.51 4.01 3.38 2b1xA1 PRO 411 HA -0.07 0.16 0.56 -0.51 4.44 4.59 2b1xA1 PRO 411 HB2 -0.05 -0.07 0.08 -0.04 2.28 2.20 2b1xA1 PRO 411 HB3 -0.16 0.02 0.10 -0.04 2.02 1.93 2b1xA1 PRO 411 HG2 -0.11 0.09 -0.01 -0.04 2.03 1.96 2b1xA1 PRO 411 HG3 -0.31 -0.01 0.09 -0.04 2.03 1.75 2b1xA1 PRO 411 HD2 -1.51 0.07 0.14 -0.04 3.68 2.33 2b1xA1 PRO 411 HD3 -1.39 0.13 0.15 -0.04 3.65 2.50 2b1xA1 GLY 412 H -0.02 0.03 0.14 -0.55 8.43 8.03 2b1xA1 GLY 412 HA2 -0.07 -0.08 0.39 -0.51 4.01 3.74 2b1xA1 GLY 412 HA3 -0.00 0.18 0.59 -0.51 4.01 4.27 2b1xA1 GLU 413 H -0.39 0.75 0.37 -0.55 8.60 8.79 2b1xA1 GLU 413 HA -0.25 0.15 0.94 -0.75 4.29 4.38 2b1xA1 GLU 413 HB2 -0.34 -0.03 0.08 -0.04 2.09 1.76 2b1xA1 GLU 413 HB3 -1.01 -0.03 0.19 -0.04 1.99 1.10 2b1xA1 GLU 413 HG2 -0.36 0.01 -0.19 -0.04 2.34 1.75 2b1xA1 GLU 413 HG3 -0.23 0.02 0.04 -0.04 2.34 2.13 2b1xA1 ALA 414 H -0.33 0.22 0.20 -0.55 8.40 7.94 2b1xA1 ALA 414 HA -0.32 0.35 0.96 -0.75 4.34 4.58 2b1xA1 ALA 414 HB3 -0.47 0.03 -0.10 -0.04 1.41 0.83 2b1xA1 TYR 415 H -0.08 0.59 0.45 -0.55 8.29 8.70 2b1xA1 TYR 415 HA -0.05 0.20 1.05 -0.75 4.56 5.01 2b1xA1 TYR 415 HB2 -0.00 0.01 0.22 -0.04 3.06 3.25 2b1xA1 TYR 415 HB3 -0.03 0.02 0.08 -0.04 2.98 3.01 2b1xA1 TYR 415 HD2 0.07 0.16 -0.18 -0.04 7.15 7.16 2b1xA1 TYR 415 HE2 0.11 0.01 -0.27 -0.04 6.85 6.65 2b1xA1 PRO 416 HA -0.07 0.12 0.41 -0.51 4.44 4.40 2b1xA1 PRO 416 HB2 0.02 0.05 0.29 -0.04 2.28 2.60 2b1xA1 PRO 416 HB3 0.04 -0.06 0.16 -0.04 2.02 2.12 2b1xA1 PRO 416 HG2 0.03 0.02 0.08 -0.04 2.03 2.12 2b1xA1 PRO 416 HG3 0.05 0.03 0.13 -0.04 2.03 2.20 2b1xA1 PRO 416 HD2 0.14 0.06 0.18 -0.04 3.68 4.02 2b1xA1 PRO 416 HD3 0.07 0.19 0.31 -0.04 3.65 4.19 2b1xA1 LEU 417 H -0.01 0.31 -0.35 -0.55 8.37 7.78 2b1xA1 LEU 417 HA -0.10 0.27 0.46 -0.75 4.35 4.23 2b1xA1 LEU 417 HB2 -0.13 -0.11 0.19 -0.04 1.64 1.55 2b1xA1 LEU 417 HB3 -0.07 0.15 -0.01 -0.04 1.64 1.68 2b1xA1 LEU 417 HG -0.07 -0.10 -0.39 -0.04 1.64 1.03 2b1xA1 LEU 417 HD13 -0.03 -0.00 -0.01 -0.04 0.93 0.85 2b1xA1 LEU 417 HD23 -0.01 -0.01 -0.15 -0.04 0.89 0.67 2b1xA1 ASP 418 H -0.22 0.62 0.07 -0.55 8.40 8.32 2b1xA1 ASP 418 HA 0.06 0.16 0.75 -0.75 4.63 4.85 2b1xA1 ASP 418 HB2 -0.01 0.03 -0.26 -0.04 2.71 2.43 2b1xA1 ASP 418 HB3 -0.13 -0.01 0.02 -0.04 2.70 2.54 2b1xA1 TYR 419 H -0.14 0.15 -0.19 -0.55 8.29 7.55 2b1xA1 TYR 419 HA -0.10 0.10 0.86 -0.75 4.56 4.67 2b1xA1 TYR 419 HB2 -0.14 0.02 0.11 -0.04 3.06 3.02 2b1xA1 TYR 419 HB3 -0.20 -0.00 0.05 -0.04 2.98 2.79 2b1xA1 TYR 419 HD2 -0.06 0.01 0.05 -0.04 7.15 7.11 2b1xA1 TYR 419 HE2 0.02 0.07 -0.10 -0.04 6.85 6.79 2b1xA1 ALA 420 H -0.13 0.47 -0.07 -0.55 8.40 8.13 2b1xA1 ALA 420 HA -0.17 0.15 0.33 -0.75 4.34 3.89 2b1xA1 ALA 420 HB3 -0.67 0.02 -0.02 -0.04 1.41 0.70 2b1xA1 GLU 421 H -0.10 0.38 0.14 -0.55 8.60 8.46 2b1xA1 GLU 421 HA 0.11 0.15 0.74 -0.75 4.29 4.54 2b1xA1 GLU 421 HB2 0.13 0.13 0.02 -0.04 2.09 2.33 2b1xA1 GLU 421 HB3 0.28 -0.01 0.19 -0.04 1.99 2.41 2b1xA1 GLU 421 HG2 0.18 0.02 0.01 -0.04 2.34 2.52 2b1xA1 GLU 421 HG3 0.05 0.00 -0.43 -0.04 2.34 1.92 2b1xA1 ALA 422 H -0.15 0.11 0.01 -0.55 8.40 7.83 2b1xA1 ALA 422 HA -0.32 0.15 0.48 -0.75 4.34 3.90 2b1xA1 ALA 422 HB3 -0.03 0.04 0.03 -0.04 1.41 1.41 2b1xA1 ASN 423 H 0.69 0.12 -0.22 -0.55 8.53 8.57 2b1xA1 ASN 423 HA -0.09 0.12 0.39 -0.75 4.76 4.42 2b1xA1 ASN 423 HB2 -0.05 -0.07 -0.15 -0.04 2.88 2.57 2b1xA1 ASN 423 HB3 -0.04 0.10 -0.22 -0.04 2.79 2.59 2b1xA1 ASN 423 HD21 -0.53 0.08 0.23 -0.04 7.03 6.77 2b1xA1 ASN 423 HD22 -0.37 0.41 0.09 -0.04 7.74 7.83 2b1xA1 GLN 424 H 0.07 0.08 -0.31 -0.55 8.47 7.76 2b1xA1 GLN 424 HA -0.06 0.08 0.38 -0.75 4.36 4.01 2b1xA1 GLN 424 HB2 -0.02 0.10 0.05 -0.04 2.15 2.23 2b1xA1 GLN 424 HB3 -0.19 -0.02 -0.01 -0.04 2.02 1.76 2b1xA1 GLN 424 HG2 0.18 -0.00 -0.01 -0.04 2.40 2.52 2b1xA1 GLN 424 HG3 0.02 0.10 0.03 -0.04 2.39 2.50 2b1xA1 GLN 424 HE21 0.21 0.14 -0.14 -0.04 6.97 7.14 2b1xA1 GLN 424 HE22 0.17 0.00 -0.07 -0.04 7.69 7.75 2b1xA1 ARG 425 H -0.21 0.41 -0.32 -0.55 8.46 7.78 2b1xA1 ARG 425 HA -0.37 0.01 0.37 -0.75 4.34 3.59 2b1xA1 ARG 425 HB2 -0.35 0.08 0.17 -0.04 1.90 1.75 2b1xA1 ARG 425 HB3 -0.36 -0.00 -0.08 -0.04 1.80 1.32 2b1xA1 ARG 425 HG2 -0.32 -0.11 -0.03 -0.04 1.67 1.16 2b1xA1 ARG 425 HG3 -0.24 0.16 0.06 -0.04 1.67 1.61 2b1xA1 ARG 425 HD2 -0.55 0.28 0.10 -0.04 3.22 3.00 2b1xA1 ARG 425 HD3 -0.24 -0.05 0.02 -0.04 3.22 2.92 2b1xA1 ASN 426 H -0.26 0.59 -0.09 -0.55 8.53 8.23 2b1xA1 ASN 426 HA -0.19 -0.01 0.54 -0.75 4.76 4.34 2b1xA1 ASN 426 HB2 -0.78 0.02 0.10 -0.04 2.88 2.18 2b1xA1 ASN 426 HB3 -0.27 0.17 0.10 -0.04 2.79 2.75 2b1xA1 ASN 426 HD21 0.01 0.21 -0.01 -0.04 7.03 7.19 2b1xA1 ASN 426 HD22 0.01 0.14 -0.28 -0.04 7.74 7.56 2b1xA1 PHE 427 H 0.10 0.47 -0.26 -0.55 8.34 8.10 2b1xA1 PHE 427 HA 0.13 0.07 0.55 -0.75 4.62 4.62 2b1xA1 PHE 427 HB2 0.10 0.14 0.11 -0.04 3.15 3.47 2b1xA1 PHE 427 HB3 -0.01 0.05 0.18 -0.04 3.06 3.24 2b1xA1 PHE 427 HD2 0.17 0.10 -0.11 -0.04 7.28 7.40 2b1xA1 PHE 427 HE2 0.00 0.05 -0.03 -0.04 7.38 7.36 2b1xA1 PHE 427 HZ 0.18 0.01 0.01 -0.04 7.32 7.49 2b1xA1 LEU 428 H 0.10 0.56 -0.11 -0.55 8.37 8.37 2b1xA1 LEU 428 HA 0.18 0.00 0.39 -0.75 4.35 4.16 2b1xA1 LEU 428 HB2 -0.14 0.12 0.09 -0.04 1.64 1.67 2b1xA1 LEU 428 HB3 -0.03 -0.05 -0.02 -0.04 1.64 1.49 2b1xA1 LEU 428 HG 0.03 0.10 0.03 -0.04 1.64 1.76 2b1xA1 LEU 428 HD13 -0.33 -0.02 -0.11 -0.04 0.93 0.43 2b1xA1 LEU 428 HD23 -0.23 -0.02 -0.06 -0.04 0.89 0.54 2b1xA1 GLU 429 H -0.03 0.58 -0.21 -0.55 8.60 8.40 2b1xA1 GLU 429 HA 0.02 0.03 0.54 -0.75 4.29 4.11 2b1xA1 GLU 429 HB2 -0.08 0.09 0.11 -0.04 2.09 2.17 2b1xA1 GLU 429 HB3 -0.06 0.04 0.16 -0.04 1.99 2.09 2b1xA1 GLU 429 HG2 -0.03 -0.04 -0.25 -0.04 2.34 1.99 2b1xA1 GLU 429 HG3 -0.03 -0.01 0.04 -0.04 2.34 2.30 2b1xA1 TYR 430 H 0.01 0.54 -0.16 -0.55 8.29 8.12 2b1xA1 TYR 430 HA -0.21 0.02 0.49 -0.75 4.56 4.10 2b1xA1 TYR 430 HB2 -0.34 -0.05 0.14 -0.04 3.06 2.76 2b1xA1 TYR 430 HB3 -0.64 0.17 0.09 -0.04 2.98 2.56 2b1xA1 TYR 430 HD2 -1.25 0.04 -0.08 -0.04 7.15 5.82 2b1xA1 TYR 430 HE2 -0.20 0.05 -0.01 -0.04 6.85 6.65 2b1xA1 TRP 431 H 0.10 0.52 -0.14 -0.55 7.97 7.90 2b1xA1 TRP 431 HA -0.03 0.01 0.35 -0.75 4.62 4.19 2b1xA1 TRP 431 HB2 0.06 0.06 0.09 -0.04 3.23 3.41 2b1xA1 TRP 431 HB3 -0.01 0.08 0.17 -0.04 3.23 3.43 2b1xA1 TRP 431 HD1 0.23 0.00 0.00 -0.04 7.22 7.41 2b1xA1 TRP 431 HE1 0.27 -0.04 -0.03 -0.04 10.20 10.37 2b1xA1 TRP 431 HE3 -0.01 0.13 -0.13 -0.04 7.59 7.54 2b1xA1 TRP 431 HZ2 0.08 -0.01 -0.04 -0.04 7.44 7.43 2b1xA1 TRP 431 HZ3 0.00 -0.02 -0.06 -0.04 7.13 7.01 2b1xA1 TRP 431 HH2 0.03 -0.05 -0.04 -0.04 7.19 7.08 2b1xA1 MET 432 H 0.24 0.61 -0.23 -0.55 8.47 8.54 2b1xA1 MET 432 HA -0.18 -0.05 0.35 -0.75 4.52 3.88 2b1xA1 MET 432 HB2 0.10 0.14 0.19 -0.04 2.15 2.54 2b1xA1 MET 432 HB3 0.05 -0.03 0.02 -0.04 2.03 2.02 2b1xA1 MET 432 HG2 0.45 -0.10 0.02 -0.04 2.63 2.96 2b1xA1 MET 432 HG3 0.53 0.13 0.05 -0.04 2.56 3.22 2b1xA1 MET 432 HE3 0.06 0.03 -0.20 -0.04 2.10 1.94 2b1xA1 GLN 433 H -0.11 0.61 -0.10 -0.55 8.47 8.33 2b1xA1 GLN 433 HA -0.11 -0.03 0.42 -0.75 4.36 3.88 2b1xA1 GLN 433 HB2 -0.17 0.08 0.18 -0.04 2.15 2.20 2b1xA1 GLN 433 HB3 -0.11 -0.00 0.02 -0.04 2.02 1.89 2b1xA1 GLN 433 HG2 -0.05 -0.07 0.03 -0.04 2.40 2.28 2b1xA1 GLN 433 HG3 -0.04 0.17 0.09 -0.04 2.39 2.57 2b1xA1 GLN 433 HE21 -0.02 -0.06 -0.02 -0.04 6.97 6.83 2b1xA1 GLN 433 HE22 -0.02 -0.00 -0.01 -0.04 7.69 7.61 2b1xA1 LEU 434 H -0.42 0.54 -0.21 -0.55 8.37 7.74 2b1xA1 LEU 434 HA -0.31 0.02 0.38 -0.75 4.35 3.68 2b1xA1 LEU 434 HB2 -0.46 0.06 0.11 -0.04 1.64 1.32 2b1xA1 LEU 434 HB3 -0.33 0.13 -0.04 -0.04 1.64 1.36 2b1xA1 LEU 434 HG -1.09 0.07 0.04 -0.04 1.64 0.63 2b1xA1 LEU 434 HD13 -0.36 -0.02 0.01 -0.04 0.93 0.52 2b1xA1 LEU 434 HD23 -0.25 0.00 0.03 -0.04 0.89 0.63 2b1xA1 MET 435 H -0.51 0.53 -0.13 -0.55 8.47 7.82 2b1xA1 MET 435 HA -0.37 -0.03 0.36 -0.75 4.52 3.72 2b1xA1 MET 435 HB2 -0.54 0.14 0.12 -0.04 2.15 1.82 2b1xA1 MET 435 HB3 -0.42 -0.11 -0.06 -0.04 2.03 1.40 2b1xA1 MET 435 HG2 -1.63 0.23 -0.01 -0.04 2.63 1.18 2b1xA1 MET 435 HG3 -2.16 -0.08 -0.08 -0.04 2.56 0.20 2b1xA1 MET 435 HE3 -0.13 0.01 0.01 -0.04 2.10 1.95 2b1xA1 LEU 436 H -0.22 0.42 -0.38 -0.55 8.37 7.65 2b1xA1 LEU 436 HA -0.11 0.04 0.60 -0.75 4.35 4.13 2b1xA1 LEU 436 HB2 -0.10 0.15 0.07 -0.04 1.64 1.72 2b1xA1 LEU 436 HB3 -0.07 -0.10 0.05 -0.04 1.64 1.47 2b1xA1 LEU 436 HG -0.09 -0.01 -0.11 -0.04 1.64 1.39 2b1xA1 LEU 436 HD13 -0.03 -0.03 -0.21 -0.04 0.93 0.62 2b1xA1 LEU 436 HD23 -0.04 -0.01 0.01 -0.04 0.89 0.81 2b1xA1 ALA 437 H -0.18 0.32 -0.38 -0.55 8.40 7.61 2b1xA1 ALA 437 HA -0.10 -0.08 0.42 -0.75 4.34 3.82 2b1xA1 ALA 437 HB3 -0.18 0.09 -0.03 -0.04 1.41 1.25 2b1xA1 GLU 438 H -0.07 0.08 0.24 -0.55 8.60 8.31 2b1xA1 GLU 438 HA -0.06 0.13 0.58 -0.75 4.29 4.18 2b1xA1 GLU 438 HB2 -0.04 -0.07 0.13 -0.04 2.09 2.08 2b1xA1 GLU 438 HB3 -0.03 -0.04 0.05 -0.04 1.99 1.93 2b1xA1 GLU 438 HG2 -0.05 0.16 0.08 -0.04 2.34 2.50 2b1xA1 GLU 438 HG3 -0.03 -0.08 0.05 -0.04 2.34 2.24 2b1xA1 SER 439 H -0.05 0.07 0.05 -0.55 8.46 7.98 2b1xA1 SER 439 HA -0.03 0.22 0.59 -0.75 4.49 4.51 2b1xA1 SER 439 HB2 -0.03 -0.08 0.08 -0.04 3.95 3.88 2b1xA1 SER 439 HB3 -0.02 0.05 0.00 -0.04 3.93 3.92 2b1xA1 PRO 440 HA -0.25 0.08 0.24 -0.51 4.44 4.00 2b1xA1 PRO 440 HB2 0.03 -0.00 -0.08 -0.04 2.28 2.19 2b1xA1 PRO 440 HB3 0.05 0.03 0.01 -0.04 2.02 2.07 2b1xA1 PRO 440 HG2 0.12 0.00 0.02 -0.04 2.03 2.13 2b1xA1 PRO 440 HG3 0.24 0.11 0.02 -0.04 2.03 2.36 2b1xA1 PRO 440 HD2 0.01 0.05 0.14 -0.04 3.68 3.84 2b1xA1 PRO 440 HD3 -0.00 0.23 0.06 -0.04 3.65 3.90 2b1xA1 LEU 441 H -0.11 0.18 0.04 -0.55 8.37 7.93 2b1xA1 LEU 441 HA 0.03 0.02 0.18 -0.75 4.35 3.82 2b1xA1 LEU 441 HB2 0.01 0.35 0.15 -0.04 1.64 2.11 2b1xA1 LEU 441 HB3 0.03 -0.03 0.13 -0.04 1.64 1.72 2b1xA1 LEU 441 HG 0.12 -0.03 -0.01 -0.04 1.64 1.68 2b1xA1 LEU 441 HD13 0.07 -0.01 -0.16 -0.04 0.93 0.79 2b1xA1 LEU 441 HD23 0.09 -0.02 0.00 -0.04 0.89 0.92