============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 63 rings ring int. center anis. iso. HIS 7 0.900 -8.305 51.721 43.217 -99.200 -91.000 PHE 12 1.000 -3.736 54.768 42.752 -99.200 -91.000 HIS 26 0.900 -20.174 81.913 25.003 -99.200 -91.000 PHE 30 1.000 -21.443 84.943 10.588 -99.200 -91.000 TYR 31 0.840 -28.406 79.706 17.225 -99.200 -91.000 PHE 34 1.000 -24.820 80.723 6.637 -99.200 -91.000 PHE 59 1.000 -14.951 57.227 32.394 -99.200 -91.000 TYR 62 0.840 -13.209 53.172 28.198 -99.200 -91.000 HIS 80 0.900 0.106 42.161 2.645 -99.200 -91.000 TYR 81 0.840 0.369 48.206 8.188 -99.200 -91.000 TYR 102 0.840 12.481 72.833 21.674 -99.200 -91.000 PHE 118 1.000 0.701 62.690 37.906 -99.200 -91.000 TYR 120 0.840 5.204 68.286 33.666 -99.200 -91.000 PHE 143 1.000 14.509 69.962 37.714 -99.200 -91.000 TYR 144 0.840 9.995 70.634 35.700 -99.200 -91.000 TYR 148 0.840 7.334 65.772 38.728 -99.200 -91.000 TYR 157 0.840 -7.755 68.868 30.280 -99.200 -91.000 TYR 195 0.840 5.115 59.068 16.504 -99.200 -91.000 PHE 198 1.000 2.881 54.848 9.344 -99.200 -91.000 HIS 199 0.900 3.181 62.992 10.618 -99.200 -91.000 PHE 217 1.000 -3.548 61.242 0.033 -99.200 -91.000 TRP 218 1.040 -10.663 64.419 -1.342 -99.200 -91.000 TRP6 218 1.020 -9.792 63.663 0.713 -99.200 -91.000 HIS 228 0.900 -15.414 45.796 -8.466 -99.200 -91.000 PHE 232 1.000 -15.576 48.696 5.294 -99.200 -91.000 TYR 234 0.840 -13.626 50.516 12.574 -99.200 -91.000 PHE 237 1.000 -10.153 52.259 15.320 -99.200 -91.000 TRP 245 1.040 -8.161 44.494 17.303 -99.200 -91.000 TRP6 245 1.020 -7.835 43.120 15.405 -99.200 -91.000 PHE 246 1.000 -4.159 48.983 22.241 -99.200 -91.000 PHE 258 1.000 10.752 52.169 14.261 -99.200 -91.000 HIS 271 0.900 -3.071 52.853 36.546 -99.200 -91.000 HIS 272 0.900 -7.260 56.451 30.845 -99.200 -91.000 PHE 274 1.000 -14.611 62.567 34.267 -99.200 -91.000 TYR 279 0.840 -13.542 56.300 35.952 -99.200 -91.000 PHE 295 1.000 1.530 54.520 18.213 -99.200 -91.000 TYR 312 0.840 -15.209 37.854 0.804 -99.200 -91.000 TYR 325 0.840 -5.928 61.759 9.048 -99.200 -91.000 TYR 333 0.840 -8.964 41.461 -3.545 -99.200 -91.000 TYR 335 0.840 -15.352 38.665 -6.313 -99.200 -91.000 TYR 349 0.840 -11.609 39.255 15.294 -99.200 -91.000 PHE 362 1.000 -22.119 48.482 6.211 -99.200 -91.000 TRP 367 1.040 -13.768 56.483 -7.371 -99.200 -91.000 TRP6 367 1.020 -12.227 56.951 -5.654 -99.200 -91.000 PHE 372 1.000 -9.631 58.730 3.849 -99.200 -91.000 TYR 376 0.840 -20.582 63.599 -0.149 -99.200 -91.000 PHE 377 1.000 -12.429 61.146 -2.314 -99.200 -91.000 PHE 383 1.000 -7.775 72.670 -16.144 -99.200 -91.000 PHE 385 1.000 -7.742 65.550 -17.043 -99.200 -91.000 HIS 388 0.900 -12.786 71.193 -7.135 -99.200 -91.000 HIS 397 0.900 -25.015 76.080 5.227 -99.200 -91.000 TRP 402 1.040 -23.219 76.475 17.511 -99.200 -91.000 TRP6 402 1.020 -24.362 76.731 19.558 -99.200 -91.000 HIS 412 0.900 -15.508 79.423 12.660 -99.200 -91.000 TRP 421 1.040 -12.427 76.826 -2.820 -99.200 -91.000 TRP6 421 1.020 -11.996 76.123 -5.031 -99.200 -91.000 HIS 422 0.900 -11.915 72.495 -2.737 -99.200 -91.000 TYR 428 0.840 -16.636 81.234 -1.702 -99.200 -91.000 PHE 431 1.000 -20.077 80.059 3.640 -99.200 -91.000 TYR 449 0.840 -15.466 79.467 -7.778 -99.200 -91.000 TRP 456 1.040 -7.669 72.818 -5.453 -99.200 -91.000 TRP6 456 1.020 -8.638 71.903 -7.397 -99.200 -91.000 PHE 460 1.000 -3.546 70.091 -7.911 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xr5A1 GLY 1 HA2 0.08 0.07 0.34 -0.51 4.01 3.99 1xr5A1 GLY 1 HA3 0.21 -0.09 0.01 -0.51 4.01 3.63 1xr5A1 GLN 2 H 0.01 0.28 0.19 -0.55 8.47 8.41 1xr5A1 GLN 2 HA 0.07 0.23 0.79 -0.75 4.36 4.69 1xr5A1 GLN 2 HB2 0.02 0.01 -0.07 -0.04 2.15 2.07 1xr5A1 GLN 2 HB3 0.05 0.04 -0.29 -0.04 2.02 1.77 1xr5A1 GLN 2 HG2 0.00 0.01 -0.07 -0.04 2.40 2.30 1xr5A1 GLN 2 HG3 -0.02 -0.11 -0.16 -0.04 2.39 2.06 1xr5A1 GLN 2 HE21 -0.00 -0.03 -0.04 -0.04 6.97 6.85 1xr5A1 GLN 2 HE22 -0.01 -0.01 -0.06 -0.04 7.69 7.58 1xr5A1 VAL 3 H -0.04 0.25 0.08 -0.55 8.24 7.99 1xr5A1 VAL 3 HA -0.13 0.08 0.66 -0.75 4.13 3.99 1xr5A1 VAL 3 HB -0.08 0.03 0.06 -0.04 2.12 2.08 1xr5A1 VAL 3 HG13 0.03 0.02 0.10 -0.04 0.97 1.08 1xr5A1 VAL 3 HG23 0.01 -0.03 -0.12 -0.04 0.95 0.77 1xr5A1 ILE 4 H -0.07 0.35 0.41 -0.55 8.25 8.39 1xr5A1 ILE 4 HA -0.04 0.10 0.55 -0.75 4.18 4.03 1xr5A1 ILE 4 HB -0.03 -0.05 0.06 -0.04 1.89 1.82 1xr5A1 ILE 4 HG12 -0.06 0.05 -0.09 -0.04 1.49 1.36 1xr5A1 ILE 4 HG13 -0.04 0.03 -0.07 -0.04 1.21 1.09 1xr5A1 ILE 4 HG23 -0.04 0.02 0.02 -0.04 0.93 0.88 1xr5A1 ILE 4 HD13 -0.02 -0.03 -0.12 -0.04 0.88 0.67 1xr5A1 ALA 5 H -0.08 0.29 0.07 -0.55 8.40 8.14 1xr5A1 ALA 5 HA -0.16 0.08 0.58 -0.75 4.34 4.09 1xr5A1 ALA 5 HB3 -0.13 0.03 -0.11 -0.04 1.41 1.16 1xr5A1 ARG 6 H -0.32 0.22 0.15 -0.55 8.46 7.96 1xr5A1 ARG 6 HA -0.38 0.24 0.97 -0.75 4.34 4.42 1xr5A1 ARG 6 HB2 -0.32 -0.02 0.05 -0.04 1.90 1.56 1xr5A1 ARG 6 HB3 -0.36 -0.01 -0.10 -0.04 1.80 1.28 1xr5A1 ARG 6 HG2 -1.38 0.02 -0.09 -0.04 1.67 0.18 1xr5A1 ARG 6 HG3 -0.74 0.03 -0.18 -0.04 1.67 0.73 1xr5A1 ARG 6 HD2 -0.89 0.03 -0.08 -0.04 3.22 2.24 1xr5A1 ARG 6 HD3 -0.34 0.02 -0.09 -0.04 3.22 2.77 1xr5A1 HIS 7 H -0.12 0.62 0.22 -0.55 8.41 8.59 1xr5A1 HIS 7 HA -0.01 0.13 0.81 -0.75 4.63 4.81 1xr5A1 HIS 7 HB2 0.25 0.12 0.01 -0.04 3.26 3.59 1xr5A1 HIS 7 HB3 0.21 -0.05 0.14 -0.04 3.20 3.45 1xr5A1 HIS 7 HD2 0.29 0.05 -0.17 -0.04 6.97 7.11 1xr5A1 HIS 7 HE1 -0.02 -0.01 -0.03 -0.04 7.75 7.65 1xr5A1 LYS 8 H 0.14 0.16 0.20 -0.55 8.42 8.37 1xr5A1 LYS 8 HA 0.05 0.12 0.87 -0.75 4.32 4.60 1xr5A1 LYS 8 HB2 0.04 0.01 0.14 -0.04 1.87 2.02 1xr5A1 LYS 8 HB3 0.03 -0.08 0.11 -0.04 1.79 1.81 1xr5A1 LYS 8 HG2 0.00 -0.01 0.06 -0.04 1.46 1.48 1xr5A1 LYS 8 HG3 0.01 0.04 -0.14 -0.04 1.46 1.33 1xr5A1 LYS 8 HD2 -0.00 0.06 -0.00 -0.04 1.69 1.70 1xr5A1 LYS 8 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 1xr5A1 LYS 8 HE2 0.00 -0.03 0.02 -0.04 2.99 2.94 1xr5A1 LYS 8 HE3 0.00 -0.02 0.03 -0.04 2.99 2.96 1xr5A1 VAL 9 H 0.05 0.14 -0.06 -0.55 8.24 7.82 1xr5A1 VAL 9 HA 0.11 0.13 0.31 -0.75 4.13 3.93 1xr5A1 VAL 9 HB 0.05 0.34 -0.04 -0.04 2.12 2.43 1xr5A1 VAL 9 HG13 0.02 0.10 -0.12 -0.04 0.97 0.92 1xr5A1 VAL 9 HG23 0.02 -0.07 0.02 -0.04 0.95 0.89 1xr5A1 ARG 10 H 0.04 0.01 -0.21 -0.55 8.46 7.76 1xr5A1 ARG 10 HA 0.02 0.09 0.43 -0.75 4.34 4.13 1xr5A1 ARG 10 HB2 0.01 -0.04 0.08 -0.04 1.90 1.92 1xr5A1 ARG 10 HB3 0.00 -0.01 -0.03 -0.04 1.80 1.73 1xr5A1 ARG 10 HG2 -0.01 0.01 -0.03 -0.04 1.67 1.60 1xr5A1 ARG 10 HG3 -0.01 0.05 -0.02 -0.04 1.67 1.65 1xr5A1 ARG 10 HD2 0.01 0.03 0.02 -0.04 3.22 3.23 1xr5A1 ARG 10 HD3 0.01 -0.03 0.02 -0.04 3.22 3.18 1xr5A1 GLU 11 H 0.03 0.15 -0.29 -0.55 8.60 7.94 1xr5A1 GLU 11 HA -0.13 0.05 0.38 -0.75 4.29 3.84 1xr5A1 GLU 11 HB2 -0.19 0.11 0.08 -0.04 2.09 2.05 1xr5A1 GLU 11 HB3 -0.37 0.03 0.06 -0.04 1.99 1.67 1xr5A1 GLU 11 HG2 -0.07 0.01 0.05 -0.04 2.34 2.30 1xr5A1 GLU 11 HG3 0.01 -0.14 0.14 -0.04 2.34 2.31 1xr5A1 PHE 12 H 0.22 0.20 -0.29 -0.55 8.34 7.92 1xr5A1 PHE 12 HA -0.08 0.14 0.67 -0.75 4.62 4.60 1xr5A1 PHE 12 HB2 -0.07 0.02 -0.03 -0.04 3.15 3.02 1xr5A1 PHE 12 HB3 -0.10 0.02 0.03 -0.04 3.06 2.98 1xr5A1 PHE 12 HD2 -0.12 0.05 -0.04 -0.04 7.28 7.13 1xr5A1 PHE 12 HE2 -0.15 -0.03 -0.08 -0.04 7.38 7.09 1xr5A1 PHE 12 HZ -0.12 0.00 -0.10 -0.04 7.32 7.06 1xr5A1 ASN 13 H 0.04 0.30 -0.51 -0.55 8.53 7.81 1xr5A1 ASN 13 HA 0.04 -0.06 0.31 -0.75 4.76 4.30 1xr5A1 ASN 13 HB2 0.01 -0.01 0.05 -0.04 2.88 2.88 1xr5A1 ASN 13 HB3 0.03 0.10 -0.05 -0.04 2.79 2.82 1xr5A1 ASN 13 HD21 0.02 -0.05 -0.08 -0.04 7.03 6.88 1xr5A1 ASN 13 HD22 0.02 -0.01 -0.07 -0.04 7.74 7.63 1xr5A1 ILE 14 H 0.07 0.27 -0.13 -0.55 8.25 7.92 1xr5A1 ILE 14 HA 0.11 0.13 0.72 -0.75 4.18 4.39 1xr5A1 ILE 14 HB 0.06 -0.07 -0.07 -0.04 1.89 1.77 1xr5A1 ILE 14 HG12 0.23 -0.01 -0.03 -0.04 1.49 1.63 1xr5A1 ILE 14 HG13 0.11 0.24 -0.63 -0.04 1.21 0.89 1xr5A1 ILE 14 HG23 0.11 -0.02 -0.30 -0.04 0.93 0.68 1xr5A1 ILE 14 HD13 -0.21 -0.03 -0.11 -0.04 0.88 0.49 1xr5A1 ASN 15 H 0.05 0.14 0.06 -0.55 8.53 8.24 1xr5A1 ASN 15 HA 0.02 0.05 0.53 -0.75 4.76 4.61 1xr5A1 ASN 15 HB2 0.01 -0.03 0.14 -0.04 2.88 2.96 1xr5A1 ASN 15 HB3 0.01 0.08 0.07 -0.04 2.79 2.91 1xr5A1 ASN 15 HD21 0.00 -0.02 -0.00 -0.04 7.03 6.97 1xr5A1 ASN 15 HD22 -0.01 0.08 0.02 -0.04 7.74 7.79 1xr5A1 PRO 16 HA 0.01 0.12 0.43 -0.51 4.44 4.49 1xr5A1 PRO 16 HB2 -0.02 0.06 -0.06 -0.04 2.28 2.23 1xr5A1 PRO 16 HB3 -0.00 -0.12 0.13 -0.04 2.02 1.99 1xr5A1 PRO 16 HG2 -0.00 0.03 -0.04 -0.04 2.03 1.97 1xr5A1 PRO 16 HG3 -0.00 -0.03 0.05 -0.04 2.03 2.01 1xr5A1 PRO 16 HD2 0.01 0.06 0.21 -0.04 3.68 3.92 1xr5A1 PRO 16 HD3 0.02 0.16 0.24 -0.04 3.65 4.02 1xr5A1 VAL 17 H -0.03 0.72 0.25 -0.55 8.24 8.63 1xr5A1 VAL 17 HA -0.02 0.16 0.87 -0.75 4.13 4.38 1xr5A1 VAL 17 HB -0.08 -0.00 0.08 -0.04 2.12 2.07 1xr5A1 VAL 17 HG13 -0.13 -0.01 -0.20 -0.04 0.97 0.59 1xr5A1 VAL 17 HG23 -0.01 0.01 -0.16 -0.04 0.95 0.75 1xr5A1 ASN 18 H -0.02 0.20 0.03 -0.55 8.53 8.19 1xr5A1 ASN 18 HA -0.04 0.07 0.68 -0.75 4.76 4.71 1xr5A1 ASN 18 HB2 -0.01 0.00 0.08 -0.04 2.88 2.91 1xr5A1 ASN 18 HB3 -0.00 0.00 0.17 -0.04 2.79 2.92 1xr5A1 ASN 18 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.95 1xr5A1 ASN 18 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.68 1xr5A1 THR 19 H -0.06 0.20 0.16 -0.55 8.28 8.03 1xr5A1 THR 19 HA -0.06 0.06 0.35 -0.75 4.39 3.99 1xr5A1 THR 19 HB -0.04 -0.01 0.14 -0.04 4.32 4.37 1xr5A1 THR 19 HG23 -0.03 -0.00 0.08 -0.04 1.22 1.23 1xr5A1 PRO 20 HA 0.06 -0.01 0.47 -0.51 4.44 4.45 1xr5A1 PRO 20 HB2 0.11 0.03 0.21 -0.04 2.28 2.59 1xr5A1 PRO 20 HB3 0.08 0.03 0.15 -0.04 2.02 2.24 1xr5A1 PRO 20 HG2 0.30 0.00 0.14 -0.04 2.03 2.43 1xr5A1 PRO 20 HG3 0.17 0.05 0.14 -0.04 2.03 2.35 1xr5A1 PRO 20 HD2 0.14 0.01 0.25 -0.04 3.68 4.05 1xr5A1 PRO 20 HD3 0.08 0.23 0.25 -0.04 3.65 4.16 1xr5A1 THR 21 H 0.03 0.08 0.19 -0.55 8.28 8.04 1xr5A1 THR 21 HA 0.04 0.30 0.71 -0.75 4.39 4.68 1xr5A1 THR 21 HB 0.02 0.18 0.09 -0.04 4.32 4.57 1xr5A1 THR 21 HG23 0.02 -0.03 0.07 -0.04 1.22 1.24 1xr5A1 LYS 22 H 0.04 0.26 -0.34 -0.55 8.42 7.83 1xr5A1 LYS 22 HA 0.01 0.04 0.47 -0.75 4.32 4.08 1xr5A1 LYS 22 HB2 0.03 -0.09 -0.20 -0.04 1.87 1.57 1xr5A1 LYS 22 HB3 0.03 0.07 -0.16 -0.04 1.79 1.69 1xr5A1 LYS 22 HG2 0.00 -0.01 0.10 -0.04 1.46 1.52 1xr5A1 LYS 22 HG3 0.01 0.11 0.13 -0.04 1.46 1.67 1xr5A1 LYS 22 HD2 0.03 -0.04 -0.05 -0.04 1.69 1.59 1xr5A1 LYS 22 HD3 0.02 0.04 -0.03 -0.04 1.68 1.68 1xr5A1 LYS 22 HE2 0.01 0.00 0.02 -0.04 2.99 2.98 1xr5A1 LYS 22 HE3 0.01 -0.01 0.01 -0.04 2.99 2.97 1xr5A1 SER 23 H -0.01 0.13 0.09 -0.55 8.46 8.13 1xr5A1 SER 23 HA 0.00 0.05 0.57 -0.75 4.49 4.36 1xr5A1 SER 23 HB2 -0.04 0.07 0.11 -0.04 3.95 4.05 1xr5A1 SER 23 HB3 -0.05 0.11 0.12 -0.04 3.93 4.07 1xr5A1 LYS 24 H 0.04 0.13 0.18 -0.55 8.42 8.21 1xr5A1 LYS 24 HA 0.22 0.17 0.67 -0.75 4.32 4.63 1xr5A1 LYS 24 HB2 0.04 -0.05 0.05 -0.04 1.87 1.87 1xr5A1 LYS 24 HB3 0.05 0.03 0.17 -0.04 1.79 2.00 1xr5A1 LYS 24 HG2 0.05 0.02 0.02 -0.04 1.46 1.51 1xr5A1 LYS 24 HG3 0.05 0.06 0.06 -0.04 1.46 1.58 1xr5A1 LYS 24 HD2 0.02 -0.03 0.03 -0.04 1.69 1.67 1xr5A1 LYS 24 HD3 0.03 0.00 0.03 -0.04 1.68 1.70 1xr5A1 LYS 24 HE2 0.01 0.03 0.06 -0.04 2.99 3.06 1xr5A1 LYS 24 HE3 0.01 -0.02 0.04 -0.04 2.99 2.98 1xr5A1 LEU 25 H 0.06 -0.05 -0.30 -0.55 8.37 7.54 1xr5A1 LEU 25 HA 0.20 0.15 0.53 -0.75 4.35 4.49 1xr5A1 LEU 25 HB2 -0.08 -0.05 0.04 -0.04 1.64 1.51 1xr5A1 LEU 25 HB3 0.04 0.07 -0.13 -0.04 1.64 1.58 1xr5A1 LEU 25 HG -0.04 -0.08 -0.13 -0.04 1.64 1.36 1xr5A1 LEU 25 HD13 -0.22 0.00 -0.18 -0.04 0.93 0.48 1xr5A1 LEU 25 HD23 0.02 0.02 -0.22 -0.04 0.89 0.67 1xr5A1 HIS 26 H 0.38 0.60 0.33 -0.55 8.41 9.17 1xr5A1 HIS 26 HA 0.19 0.16 0.82 -0.75 4.63 5.05 1xr5A1 HIS 26 HB2 0.04 0.00 0.01 -0.04 3.26 3.27 1xr5A1 HIS 26 HB3 0.02 0.02 0.10 -0.04 3.20 3.29 1xr5A1 HIS 26 HD2 0.02 -0.05 -0.01 -0.04 6.97 6.89 1xr5A1 HIS 26 HE1 0.03 -0.05 -0.06 -0.04 7.75 7.62 1xr5A1 PRO 27 HA -0.79 0.20 0.78 -0.51 4.44 4.12 1xr5A1 PRO 27 HB2 -0.41 -0.00 0.09 -0.04 2.28 1.91 1xr5A1 PRO 27 HB3 -1.55 0.08 0.15 -0.04 2.02 0.66 1xr5A1 PRO 27 HG2 -0.33 0.00 0.11 -0.04 2.03 1.76 1xr5A1 PRO 27 HG3 -0.75 0.06 0.09 -0.04 2.03 1.39 1xr5A1 PRO 27 HD2 -0.04 0.07 0.22 -0.04 3.68 3.89 1xr5A1 PRO 27 HD3 0.01 0.13 0.24 -0.04 3.65 3.98 1xr5A1 SER 28 H -0.17 0.37 -0.10 -0.55 8.46 8.01 1xr5A1 SER 28 HA -0.03 0.09 0.49 -0.75 4.49 4.29 1xr5A1 SER 28 HB2 0.13 -0.12 0.08 -0.04 3.95 3.99 1xr5A1 SER 28 HB3 0.15 0.10 -0.30 -0.04 3.93 3.84 1xr5A1 VAL 29 H -0.29 0.15 0.12 -0.55 8.24 7.68 1xr5A1 VAL 29 HA -0.17 0.17 0.52 -0.75 4.13 3.90 1xr5A1 VAL 29 HB -0.33 -0.02 0.15 -0.04 2.12 1.89 1xr5A1 VAL 29 HG13 -0.18 0.01 0.07 -0.04 0.97 0.83 1xr5A1 VAL 29 HG23 -1.09 -0.00 -0.03 -0.04 0.95 -0.20 1xr5A1 PHE 30 H -0.19 0.15 -0.30 -0.55 8.34 7.44 1xr5A1 PHE 30 HA 0.08 0.11 0.59 -0.75 4.62 4.64 1xr5A1 PHE 30 HB2 0.17 0.20 -0.19 -0.04 3.15 3.29 1xr5A1 PHE 30 HB3 0.46 0.01 0.03 -0.04 3.06 3.52 1xr5A1 PHE 30 HD2 0.10 0.18 0.03 -0.04 7.28 7.55 1xr5A1 PHE 30 HE2 0.03 0.09 0.05 -0.04 7.38 7.51 1xr5A1 PHE 30 HZ 0.01 0.02 -0.07 -0.04 7.32 7.24 1xr5A1 TYR 31 H 0.09 0.26 -0.60 -0.55 8.29 7.49 1xr5A1 TYR 31 HA -0.09 0.08 0.33 -0.75 4.56 4.14 1xr5A1 TYR 31 HB2 -0.28 0.14 0.13 -0.04 3.06 3.01 1xr5A1 TYR 31 HB3 -0.17 -0.05 0.05 -0.04 2.98 2.77 1xr5A1 TYR 31 HD2 -0.28 -0.01 0.01 -0.04 7.15 6.82 1xr5A1 TYR 31 HE2 -0.12 -0.00 -0.03 -0.04 6.85 6.66 1xr5A1 ASP 32 H -0.02 0.09 -0.19 -0.55 8.40 7.73 1xr5A1 ASP 32 HA -0.24 0.17 0.62 -0.75 4.63 4.43 1xr5A1 ASP 32 HB2 -0.08 -0.00 0.06 -0.04 2.71 2.66 1xr5A1 ASP 32 HB3 -0.10 0.00 -0.01 -0.04 2.70 2.55 1xr5A1 VAL 33 H -0.02 0.03 -0.30 -0.55 8.24 7.40 1xr5A1 VAL 33 HA -0.17 0.09 0.40 -0.75 4.13 3.69 1xr5A1 VAL 33 HB -0.32 0.01 0.07 -0.04 2.12 1.84 1xr5A1 VAL 33 HG13 -0.08 -0.02 0.01 -0.04 0.97 0.85 1xr5A1 VAL 33 HG23 -0.19 -0.01 -0.06 -0.04 0.95 0.65 1xr5A1 PHE 34 H 0.09 0.36 -0.14 -0.55 8.34 8.10 1xr5A1 PHE 34 HA -0.15 0.13 0.83 -0.75 4.62 4.68 1xr5A1 PHE 34 HB2 0.03 0.10 -0.01 -0.04 3.15 3.23 1xr5A1 PHE 34 HB3 -0.14 0.03 0.04 -0.04 3.06 2.95 1xr5A1 PHE 34 HD2 -0.35 0.03 0.00 -0.04 7.28 6.93 1xr5A1 PHE 34 HE2 -0.03 -0.05 -0.05 -0.04 7.38 7.21 1xr5A1 PHE 34 HZ -0.27 0.07 -0.01 -0.04 7.32 7.07 1xr5A1 PRO 35 HA 0.04 0.22 0.78 -0.51 4.44 4.96 1xr5A1 PRO 35 HB2 0.08 -0.05 -0.06 -0.04 2.28 2.21 1xr5A1 PRO 35 HB3 0.03 0.04 0.02 -0.04 2.02 2.07 1xr5A1 PRO 35 HG2 0.15 -0.04 0.04 -0.04 2.03 2.13 1xr5A1 PRO 35 HG3 0.04 0.05 0.03 -0.04 2.03 2.11 1xr5A1 PRO 35 HD2 0.03 0.04 0.20 -0.04 3.68 3.91 1xr5A1 PRO 35 HD3 -0.02 0.15 0.22 -0.04 3.65 3.96 1xr5A1 GLY 36 H 0.08 0.32 0.17 -0.55 8.43 8.46 1xr5A1 GLY 36 HA2 0.14 -0.07 0.25 -0.51 4.01 3.83 1xr5A1 GLY 36 HA3 0.20 0.14 0.34 -0.51 4.01 4.19 1xr5A1 ASP 37 H 0.14 -0.01 0.11 -0.55 8.40 8.09 1xr5A1 ASP 37 HA 0.14 0.26 0.92 -0.75 4.63 5.20 1xr5A1 ASP 37 HB2 0.08 -0.13 0.17 -0.04 2.71 2.79 1xr5A1 ASP 37 HB3 0.08 -0.04 0.04 -0.04 2.70 2.74 1xr5A1 LYS 38 H 0.11 -0.07 0.09 -0.55 8.42 7.99 1xr5A1 LYS 38 HA 0.03 0.04 0.33 -0.75 4.32 3.97 1xr5A1 LYS 38 HB2 0.10 0.01 -0.01 -0.04 1.87 1.93 1xr5A1 LYS 38 HB3 -0.05 0.05 -0.23 -0.04 1.79 1.52 1xr5A1 LYS 38 HG2 -0.00 -0.09 -0.47 -0.04 1.46 0.85 1xr5A1 LYS 38 HG3 0.04 -0.10 -0.02 -0.04 1.46 1.34 1xr5A1 LYS 38 HD2 0.02 0.03 -0.13 -0.04 1.69 1.58 1xr5A1 LYS 38 HD3 -0.04 0.05 -0.32 -0.04 1.68 1.34 1xr5A1 LYS 38 HE2 -0.03 -0.04 -0.15 -0.04 2.99 2.73 1xr5A1 LYS 38 HE3 -0.00 -0.06 -0.08 -0.04 2.99 2.81 1xr5A1 GLU 39 H -0.04 0.23 0.22 -0.55 8.60 8.46 1xr5A1 GLU 39 HA -0.41 0.20 0.77 -0.75 4.29 4.10 1xr5A1 GLU 39 HB2 -0.04 -0.03 0.04 -0.04 2.09 2.02 1xr5A1 GLU 39 HB3 -0.05 0.03 0.14 -0.04 1.99 2.07 1xr5A1 GLU 39 HG2 0.34 0.19 -0.10 -0.04 2.34 2.73 1xr5A1 GLU 39 HG3 0.12 -0.09 -0.04 -0.04 2.34 2.30 1xr5A1 PRO 40 HA -0.37 0.06 0.46 -0.51 4.44 4.09 1xr5A1 PRO 40 HB2 -0.19 0.10 -0.05 -0.04 2.28 2.10 1xr5A1 PRO 40 HB3 -0.33 -0.07 0.03 -0.04 2.02 1.60 1xr5A1 PRO 40 HG2 -0.20 0.01 0.06 -0.04 2.03 1.86 1xr5A1 PRO 40 HG3 -0.30 0.17 0.03 -0.04 2.03 1.88 1xr5A1 PRO 40 HD2 -0.59 0.10 0.20 -0.04 3.68 3.35 1xr5A1 PRO 40 HD3 -2.20 0.15 0.02 -0.04 3.65 1.57 1xr5A1 ALA 41 H -0.15 0.15 0.21 -0.55 8.40 8.06 1xr5A1 ALA 41 HA -0.09 0.03 0.30 -0.75 4.34 3.83 1xr5A1 ALA 41 HB3 -0.08 0.01 0.10 -0.04 1.41 1.40 1xr5A1 VAL 42 H -0.04 0.12 0.16 -0.55 8.24 7.92 1xr5A1 VAL 42 HA -0.02 0.05 0.68 -0.75 4.13 4.09 1xr5A1 VAL 42 HB -0.01 -0.00 0.15 -0.04 2.12 2.22 1xr5A1 VAL 42 HG13 0.01 -0.03 -0.07 -0.04 0.97 0.84 1xr5A1 VAL 42 HG23 -0.01 0.01 0.04 -0.04 0.95 0.94 1xr5A1 LEU 43 H 0.00 0.08 0.16 -0.55 8.37 8.07 1xr5A1 LEU 43 HA 0.03 0.27 0.79 -0.75 4.35 4.69 1xr5A1 LEU 43 HB2 0.01 -0.10 -0.11 -0.04 1.64 1.40 1xr5A1 LEU 43 HB3 0.04 0.06 0.03 -0.04 1.64 1.73 1xr5A1 LEU 43 HG 0.02 0.11 -0.23 -0.04 1.64 1.50 1xr5A1 LEU 43 HD13 -0.02 -0.06 -0.41 -0.04 0.93 0.39 1xr5A1 LEU 43 HD23 0.03 0.04 -0.14 -0.04 0.89 0.79 1xr5A1 SER 44 H 0.02 0.15 0.08 -0.55 8.46 8.16 1xr5A1 SER 44 HA 0.04 0.20 0.85 -0.75 4.49 4.83 1xr5A1 SER 44 HB2 0.02 0.24 -0.13 -0.04 3.95 4.04 1xr5A1 SER 44 HB3 0.02 -0.11 0.08 -0.04 3.93 3.88 1xr5A1 ASP 45 H 0.03 0.18 0.17 -0.55 8.40 8.23 1xr5A1 ASP 45 HA 0.04 0.10 0.30 -0.75 4.63 4.32 1xr5A1 ASP 45 HB2 0.03 0.02 0.08 -0.04 2.71 2.79 1xr5A1 ASP 45 HB3 0.04 0.00 0.12 -0.04 2.70 2.82 1xr5A1 ASN 46 H 0.02 -0.06 -0.26 -0.55 8.53 7.69 1xr5A1 ASN 46 HA 0.02 0.18 0.60 -0.75 4.76 4.80 1xr5A1 ASN 46 HB2 0.01 -0.06 0.07 -0.04 2.88 2.86 1xr5A1 ASN 46 HB3 0.01 0.05 -0.04 -0.04 2.79 2.77 1xr5A1 ASN 46 HD21 0.01 -0.00 0.00 -0.04 7.03 7.00 1xr5A1 ASN 46 HD22 0.01 0.02 0.00 -0.04 7.74 7.73 1xr5A1 ASP 47 H 0.01 -0.06 -0.09 -0.55 8.40 7.72 1xr5A1 ASP 47 HA 0.01 0.02 0.41 -0.75 4.63 4.32 1xr5A1 ASP 47 HB2 0.01 -0.04 0.18 -0.04 2.71 2.82 1xr5A1 ASP 47 HB3 0.01 0.07 0.11 -0.04 2.70 2.85 1xr5A1 PRO 48 HA 0.01 0.18 0.42 -0.51 4.44 4.54 1xr5A1 PRO 48 HB2 0.02 -0.01 0.03 -0.04 2.28 2.28 1xr5A1 PRO 48 HB3 0.02 0.02 0.12 -0.04 2.02 2.13 1xr5A1 PRO 48 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 1xr5A1 PRO 48 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 1xr5A1 PRO 48 HD2 0.01 0.06 0.18 -0.04 3.68 3.88 1xr5A1 PRO 48 HD3 0.01 0.06 0.02 -0.04 3.65 3.70 1xr5A1 ARG 49 H 0.01 0.05 -0.33 -0.55 8.46 7.65 1xr5A1 ARG 49 HA 0.02 0.14 0.59 -0.75 4.34 4.33 1xr5A1 ARG 49 HB2 0.02 -0.03 0.10 -0.04 1.90 1.95 1xr5A1 ARG 49 HB3 0.03 -0.01 0.04 -0.04 1.80 1.81 1xr5A1 ARG 49 HG2 0.02 -0.06 -0.03 -0.04 1.67 1.55 1xr5A1 ARG 49 HG3 0.01 0.06 -0.13 -0.04 1.67 1.57 1xr5A1 ARG 49 HD2 0.00 -0.00 -0.10 -0.04 3.22 3.08 1xr5A1 ARG 49 HD3 0.03 -0.02 -0.03 -0.04 3.22 3.17 1xr5A1 LEU 50 H 0.01 0.43 -0.27 -0.55 8.37 7.99 1xr5A1 LEU 50 HA 0.01 0.08 0.66 -0.75 4.35 4.34 1xr5A1 LEU 50 HB2 0.01 -0.04 0.10 -0.04 1.64 1.67 1xr5A1 LEU 50 HB3 0.02 0.09 0.12 -0.04 1.64 1.82 1xr5A1 LEU 50 HG 0.02 0.02 0.01 -0.04 1.64 1.64 1xr5A1 LEU 50 HD13 0.01 0.03 0.05 -0.04 0.93 0.98 1xr5A1 LEU 50 HD23 0.03 -0.02 -0.00 -0.04 0.89 0.85 1xr5A1 GLU 51 H 0.01 0.35 0.23 -0.55 8.60 8.65 1xr5A1 GLU 51 HA 0.02 0.19 0.82 -0.75 4.29 4.56 1xr5A1 GLU 51 HB2 0.01 -0.03 0.08 -0.04 2.09 2.11 1xr5A1 GLU 51 HB3 0.01 -0.04 0.16 -0.04 1.99 2.08 1xr5A1 GLU 51 HG2 0.01 0.02 -0.10 -0.04 2.34 2.23 1xr5A1 GLU 51 HG3 0.01 0.12 -0.16 -0.04 2.34 2.27 1xr5A1 VAL 52 H 0.02 0.31 -0.25 -0.55 8.24 7.77 1xr5A1 VAL 52 HA 0.02 0.03 0.59 -0.75 4.13 4.02 1xr5A1 VAL 52 HB 0.02 0.04 -0.33 -0.04 2.12 1.80 1xr5A1 VAL 52 HG13 0.03 -0.02 -0.29 -0.04 0.97 0.64 1xr5A1 VAL 52 HG23 0.02 0.07 -0.00 -0.04 0.95 0.99 1xr5A1 LYS 53 H 0.03 0.14 0.10 -0.55 8.42 8.14 1xr5A1 LYS 53 HA 0.04 0.10 0.56 -0.75 4.32 4.26 1xr5A1 LYS 53 HB2 0.04 0.06 0.16 -0.04 1.87 2.09 1xr5A1 LYS 53 HB3 0.05 -0.12 0.06 -0.04 1.79 1.74 1xr5A1 LYS 53 HG2 0.04 0.08 0.06 -0.04 1.46 1.59 1xr5A1 LYS 53 HG3 0.04 0.05 0.04 -0.04 1.46 1.54 1xr5A1 LYS 53 HD2 0.07 -0.14 -0.02 -0.04 1.69 1.56 1xr5A1 LYS 53 HD3 0.06 -0.09 0.11 -0.04 1.68 1.72 1xr5A1 LYS 53 HE2 0.04 0.06 0.04 -0.04 2.99 3.09 1xr5A1 LYS 53 HE3 0.04 0.05 0.02 -0.04 2.99 3.06 1xr5A1 LEU 54 H 0.06 0.16 0.22 -0.55 8.37 8.26 1xr5A1 LEU 54 HA 0.05 0.19 0.26 -0.75 4.35 4.10 1xr5A1 LEU 54 HB2 0.06 0.11 0.08 -0.04 1.64 1.85 1xr5A1 LEU 54 HB3 0.09 -0.10 0.04 -0.04 1.64 1.63 1xr5A1 LEU 54 HG 0.05 0.10 -0.02 -0.04 1.64 1.72 1xr5A1 LEU 54 HD13 0.05 -0.01 -0.37 -0.04 0.93 0.56 1xr5A1 LEU 54 HD23 0.16 -0.00 -0.27 -0.04 0.89 0.73 1xr5A1 THR 55 H 0.12 0.04 -0.04 -0.55 8.28 7.85 1xr5A1 THR 55 HA 0.30 0.11 0.36 -0.75 4.39 4.40 1xr5A1 THR 55 HB 0.12 -0.09 0.06 -0.04 4.32 4.37 1xr5A1 THR 55 HG23 0.18 0.03 -0.14 -0.04 1.22 1.25 1xr5A1 GLU 56 H 0.11 0.02 -0.29 -0.55 8.60 7.88 1xr5A1 GLU 56 HA 0.14 0.09 0.34 -0.75 4.29 4.10 1xr5A1 GLU 56 HB2 0.07 0.08 0.03 -0.04 2.09 2.22 1xr5A1 GLU 56 HB3 0.07 0.06 -0.03 -0.04 1.99 2.05 1xr5A1 GLU 56 HG2 0.07 0.04 -0.02 -0.04 2.34 2.39 1xr5A1 GLU 56 HG3 0.07 -0.13 -0.00 -0.04 2.34 2.24 1xr5A1 SER 57 H 0.07 0.31 -0.23 -0.55 8.46 8.07 1xr5A1 SER 57 HA 0.03 -0.02 0.34 -0.75 4.49 4.08 1xr5A1 SER 57 HB2 0.04 -0.05 0.15 -0.04 3.95 4.05 1xr5A1 SER 57 HB3 -0.00 0.38 -0.04 -0.04 3.93 4.22 1xr5A1 LEU 58 H 0.04 0.58 -0.08 -0.55 8.37 8.37 1xr5A1 LEU 58 HA -0.19 0.16 0.30 -0.75 4.35 3.87 1xr5A1 LEU 58 HB2 0.02 0.07 0.08 -0.04 1.64 1.76 1xr5A1 LEU 58 HB3 -0.60 -0.08 -0.05 -0.04 1.64 0.87 1xr5A1 LEU 58 HG 0.02 -0.13 -0.08 -0.04 1.64 1.41 1xr5A1 LEU 58 HD13 -0.34 -0.00 -0.05 -0.04 0.93 0.49 1xr5A1 LEU 58 HD23 -0.04 0.04 0.00 -0.04 0.89 0.85 1xr5A1 PHE 59 H 0.16 0.28 -0.59 -0.55 8.34 7.63 1xr5A1 PHE 59 HA -0.04 0.12 0.81 -0.75 4.62 4.76 1xr5A1 PHE 59 HB2 0.05 0.11 0.02 -0.04 3.15 3.29 1xr5A1 PHE 59 HB3 0.14 -0.03 0.09 -0.04 3.06 3.21 1xr5A1 PHE 59 HD2 -0.01 0.09 -0.05 -0.04 7.28 7.27 1xr5A1 PHE 59 HE2 -0.53 -0.04 -0.09 -0.04 7.38 6.69 1xr5A1 PHE 59 HZ -0.77 -0.05 -0.08 -0.04 7.32 6.38 1xr5A1 SER 60 H 0.05 0.39 -0.07 -0.55 8.46 8.29 1xr5A1 SER 60 HA 0.09 0.07 0.44 -0.75 4.49 4.33 1xr5A1 SER 60 HB2 0.02 -0.07 -0.01 -0.04 3.95 3.85 1xr5A1 SER 60 HB3 0.05 -0.01 0.05 -0.04 3.93 3.98 1xr5A1 LYS 61 H -0.10 0.16 -0.36 -0.55 8.42 7.57 1xr5A1 LYS 61 HA -0.09 -0.01 0.31 -0.75 4.32 3.77 1xr5A1 LYS 61 HB2 -0.27 -0.13 0.05 -0.04 1.87 1.48 1xr5A1 LYS 61 HB3 -0.21 0.02 0.05 -0.04 1.79 1.61 1xr5A1 LYS 61 HG2 -0.42 0.01 -0.09 -0.04 1.46 0.92 1xr5A1 LYS 61 HG3 -1.03 0.05 -0.24 -0.04 1.46 0.19 1xr5A1 LYS 61 HD2 -0.33 -0.09 0.04 -0.04 1.69 1.27 1xr5A1 LYS 61 HD3 -0.49 0.22 0.08 -0.04 1.68 1.46 1xr5A1 LYS 61 HE2 -0.95 0.07 -0.08 -0.04 2.99 1.99 1xr5A1 LYS 61 HE3 -0.36 -0.17 0.00 -0.04 2.99 2.42 1xr5A1 TYR 62 H 0.03 0.34 -0.57 -0.55 8.29 7.53 1xr5A1 TYR 62 HA 0.03 0.22 0.73 -0.75 4.56 4.78 1xr5A1 TYR 62 HB2 0.09 0.05 0.19 -0.04 3.06 3.36 1xr5A1 TYR 62 HB3 0.06 0.02 0.13 -0.04 2.98 3.15 1xr5A1 TYR 62 HD2 0.13 0.25 -0.06 -0.04 7.15 7.43 1xr5A1 TYR 62 HE2 -0.04 -0.00 -0.13 -0.04 6.85 6.64 1xr5A1 LYS 63 H 0.07 0.27 0.03 -0.55 8.42 8.24 1xr5A1 LYS 63 HA 0.07 0.04 0.33 -0.75 4.32 4.00 1xr5A1 LYS 63 HB2 0.04 0.00 0.06 -0.04 1.87 1.93 1xr5A1 LYS 63 HB3 0.06 0.04 0.13 -0.04 1.79 1.98 1xr5A1 LYS 63 HG2 0.05 -0.03 -0.27 -0.04 1.46 1.17 1xr5A1 LYS 63 HG3 0.04 -0.06 -0.01 -0.04 1.46 1.40 1xr5A1 LYS 63 HD2 0.04 -0.02 -0.02 -0.04 1.69 1.65 1xr5A1 LYS 63 HD3 0.05 0.08 -0.03 -0.04 1.68 1.73 1xr5A1 LYS 63 HE2 0.04 -0.03 -0.05 -0.04 2.99 2.90 1xr5A1 LYS 63 HE3 0.03 -0.04 -0.03 -0.04 2.99 2.91 1xr5A1 GLY 64 H 0.09 0.32 -0.04 -0.55 8.43 8.26 1xr5A1 GLY 64 HA2 0.06 0.06 0.29 -0.51 4.01 3.91 1xr5A1 GLY 64 HA3 0.05 -0.08 0.35 -0.51 4.01 3.82 1xr5A1 ASN 65 H 0.04 0.10 -0.03 -0.55 8.53 8.09 1xr5A1 ASN 65 HA 0.07 0.14 0.51 -0.75 4.76 4.72 1xr5A1 ASN 65 HB2 0.04 0.12 -0.53 -0.04 2.88 2.47 1xr5A1 ASN 65 HB3 0.02 -0.10 -0.01 -0.04 2.79 2.65 1xr5A1 ASN 65 HD21 -0.01 -0.09 -0.02 -0.04 7.03 6.87 1xr5A1 ASN 65 HD22 -0.00 -0.09 -0.14 -0.04 7.74 7.47 1xr5A1 VAL 66 H 0.07 0.23 0.10 -0.55 8.24 8.08 1xr5A1 VAL 66 HA 0.02 0.08 0.64 -0.75 4.13 4.12 1xr5A1 VAL 66 HB 0.09 0.09 0.00 -0.04 2.12 2.26 1xr5A1 VAL 66 HG13 0.05 -0.01 -0.21 -0.04 0.97 0.77 1xr5A1 VAL 66 HG23 0.05 0.00 -0.17 -0.04 0.95 0.79 1xr5A1 ASN 67 H -0.00 0.20 0.16 -0.55 8.53 8.34 1xr5A1 ASN 67 HA -0.04 0.12 0.93 -0.75 4.76 5.02 1xr5A1 ASN 67 HB2 -0.01 0.08 -0.00 -0.04 2.88 2.91 1xr5A1 ASN 67 HB3 -0.02 -0.02 0.14 -0.04 2.79 2.85 1xr5A1 ASN 67 HD21 -0.02 -0.02 -0.06 -0.04 7.03 6.88 1xr5A1 ASN 67 HD22 -0.02 -0.02 -0.07 -0.04 7.74 7.59 1xr5A1 THR 68 H -0.08 0.26 0.16 -0.55 8.28 8.07 1xr5A1 THR 68 HA -0.04 0.11 0.50 -0.75 4.39 4.21 1xr5A1 THR 68 HB -0.10 0.06 -0.17 -0.04 4.32 4.06 1xr5A1 THR 68 HG23 -0.02 -0.02 0.11 -0.04 1.22 1.25 1xr5A1 GLU 69 H -0.04 0.11 0.10 -0.55 8.60 8.23 1xr5A1 GLU 69 HA -0.06 0.15 0.77 -0.75 4.29 4.40 1xr5A1 GLU 69 HB2 -0.03 0.04 -0.06 -0.04 2.09 2.00 1xr5A1 GLU 69 HB3 -0.03 0.04 0.11 -0.04 1.99 2.06 1xr5A1 GLU 69 HG2 -0.02 0.02 0.01 -0.04 2.34 2.31 1xr5A1 GLU 69 HG3 -0.03 -0.07 -0.01 -0.04 2.34 2.19 1xr5A1 PRO 70 HA -0.19 -0.04 0.31 -0.51 4.44 4.01 1xr5A1 PRO 70 HB2 -0.05 0.07 -0.04 -0.04 2.28 2.22 1xr5A1 PRO 70 HB3 -0.10 0.04 0.02 -0.04 2.02 1.93 1xr5A1 PRO 70 HG2 -0.03 0.03 0.06 -0.04 2.03 2.05 1xr5A1 PRO 70 HG3 -0.03 0.07 0.02 -0.04 2.03 2.04 1xr5A1 PRO 70 HD2 -0.05 0.07 0.18 -0.04 3.68 3.85 1xr5A1 PRO 70 HD3 -0.07 0.14 0.15 -0.04 3.65 3.83 1xr5A1 THR 71 H -0.14 0.08 0.16 -0.55 8.28 7.83 1xr5A1 THR 71 HA -0.02 0.13 0.48 -0.75 4.39 4.23 1xr5A1 THR 71 HB -0.04 -0.27 0.08 -0.04 4.32 4.05 1xr5A1 THR 71 HG23 0.05 -0.03 0.11 -0.04 1.22 1.31 1xr5A1 GLU 72 H 0.01 0.18 0.17 -0.55 8.60 8.42 1xr5A1 GLU 72 HA 0.01 0.16 0.56 -0.75 4.29 4.26 1xr5A1 GLU 72 HB2 0.01 0.05 0.14 -0.04 2.09 2.25 1xr5A1 GLU 72 HB3 0.02 -0.02 0.13 -0.04 1.99 2.08 1xr5A1 GLU 72 HG2 0.02 -0.01 -0.20 -0.04 2.34 2.11 1xr5A1 GLU 72 HG3 0.01 0.02 0.04 -0.04 2.34 2.37 1xr5A1 ASN 73 H 0.03 0.12 -0.04 -0.55 8.53 8.09 1xr5A1 ASN 73 HA 0.03 0.12 0.46 -0.75 4.76 4.62 1xr5A1 ASN 73 HB2 0.06 -0.07 0.05 -0.04 2.88 2.87 1xr5A1 ASN 73 HB3 0.06 0.11 -0.07 -0.04 2.79 2.85 1xr5A1 ASN 73 HD21 0.03 0.25 -0.28 -0.04 7.03 6.99 1xr5A1 ASN 73 HD22 0.06 -0.02 -0.17 -0.04 7.74 7.56 1xr5A1 MET 74 H 0.01 -0.00 -0.34 -0.55 8.47 7.59 1xr5A1 MET 74 HA 0.08 0.10 0.41 -0.75 4.52 4.36 1xr5A1 MET 74 HB2 -0.09 -0.16 0.08 -0.04 2.15 1.93 1xr5A1 MET 74 HB3 -0.06 0.11 -0.12 -0.04 2.03 1.93 1xr5A1 MET 74 HG2 -0.02 0.04 -0.03 -0.04 2.63 2.58 1xr5A1 MET 74 HG3 -0.09 0.03 0.00 -0.04 2.56 2.46 1xr5A1 MET 74 HE3 -0.90 0.03 -0.01 -0.04 2.10 1.17 1xr5A1 LEU 75 H 0.02 0.39 -0.46 -0.55 8.37 7.77 1xr5A1 LEU 75 HA 0.04 0.01 0.28 -0.75 4.35 3.93 1xr5A1 LEU 75 HB2 0.01 0.16 0.16 -0.04 1.64 1.94 1xr5A1 LEU 75 HB3 0.03 -0.00 -0.06 -0.04 1.64 1.57 1xr5A1 LEU 75 HG 0.01 -0.01 -0.01 -0.04 1.64 1.59 1xr5A1 LEU 75 HD13 0.03 -0.02 0.02 -0.04 0.93 0.93 1xr5A1 LEU 75 HD23 -0.00 0.03 -0.09 -0.04 0.89 0.79 1xr5A1 VAL 76 H 0.05 0.40 -0.15 -0.55 8.24 7.98 1xr5A1 VAL 76 HA 0.07 0.03 0.52 -0.75 4.13 3.99 1xr5A1 VAL 76 HB 0.04 0.16 0.15 -0.04 2.12 2.43 1xr5A1 VAL 76 HG13 0.05 -0.01 -0.09 -0.04 0.97 0.88 1xr5A1 VAL 76 HG23 0.04 0.05 0.05 -0.04 0.95 1.05 1xr5A1 ALA 77 H 0.08 0.45 -0.27 -0.55 8.40 8.11 1xr5A1 ALA 77 HA 0.12 0.01 0.29 -0.75 4.34 4.00 1xr5A1 ALA 77 HB3 0.09 0.07 0.07 -0.04 1.41 1.60 1xr5A1 VAL 78 H 0.12 0.33 -0.25 -0.55 8.24 7.88 1xr5A1 VAL 78 HA 0.21 0.08 0.51 -0.75 4.13 4.17 1xr5A1 VAL 78 HB 0.13 0.00 0.02 -0.04 2.12 2.24 1xr5A1 VAL 78 HG13 0.12 0.07 0.01 -0.04 0.97 1.13 1xr5A1 VAL 78 HG23 0.08 0.06 -0.07 -0.04 0.95 0.97 1xr5A1 ASP 79 H 0.11 0.42 -0.14 -0.55 8.40 8.24 1xr5A1 ASP 79 HA 0.07 0.06 0.51 -0.75 4.63 4.52 1xr5A1 ASP 79 HB2 0.08 0.13 0.21 -0.04 2.71 3.09 1xr5A1 ASP 79 HB3 0.07 -0.03 -0.00 -0.04 2.70 2.70 1xr5A1 HIS 80 H 0.21 0.49 -0.16 -0.55 8.41 8.41 1xr5A1 HIS 80 HA 0.07 0.04 0.58 -0.75 4.63 4.56 1xr5A1 HIS 80 HB2 0.07 -0.02 0.07 -0.04 3.26 3.34 1xr5A1 HIS 80 HB3 0.10 0.08 0.10 -0.04 3.20 3.44 1xr5A1 HIS 80 HD2 0.06 -0.05 -0.00 -0.04 6.97 6.93 1xr5A1 HIS 80 HE1 0.09 0.24 -0.12 -0.04 7.75 7.92 1xr5A1 TYR 81 H 0.31 0.58 -0.05 -0.55 8.29 8.58 1xr5A1 TYR 81 HA 0.08 0.09 0.44 -0.75 4.56 4.41 1xr5A1 TYR 81 HB2 0.13 0.06 0.07 -0.04 3.06 3.28 1xr5A1 TYR 81 HB3 0.10 -0.02 0.13 -0.04 2.98 3.15 1xr5A1 TYR 81 HD2 0.09 -0.02 -0.04 -0.04 7.15 7.15 1xr5A1 TYR 81 HE2 0.10 -0.01 -0.13 -0.04 6.85 6.77 1xr5A1 ALA 82 H 0.10 0.58 -0.15 -0.55 8.40 8.39 1xr5A1 ALA 82 HA -0.13 0.02 0.41 -0.75 4.34 3.89 1xr5A1 ALA 82 HB3 0.04 -0.01 0.10 -0.04 1.41 1.50 1xr5A1 GLY 83 H -0.01 0.35 -0.40 -0.55 8.43 7.82 1xr5A1 GLY 83 HA2 -0.03 -0.02 0.42 -0.51 4.01 3.87 1xr5A1 GLY 83 HA3 -0.07 0.09 0.33 -0.51 4.01 3.85 1xr5A1 GLN 84 H -0.16 0.54 -0.05 -0.55 8.47 8.25 1xr5A1 GLN 84 HA -0.08 -0.05 0.47 -0.75 4.36 3.94 1xr5A1 GLN 84 HB2 -0.07 0.13 0.19 -0.04 2.15 2.36 1xr5A1 GLN 84 HB3 -0.05 0.14 0.02 -0.04 2.02 2.09 1xr5A1 GLN 84 HG2 -0.03 -0.08 0.12 -0.04 2.40 2.37 1xr5A1 GLN 84 HG3 -0.19 -0.06 0.10 -0.04 2.39 2.21 1xr5A1 GLN 84 HE21 0.25 0.08 0.07 -0.04 6.97 7.32 1xr5A1 GLN 84 HE22 0.14 -0.10 0.04 -0.04 7.69 7.73 1xr5A1 LEU 85 H -0.17 0.36 -0.46 -0.55 8.37 7.56 1xr5A1 LEU 85 HA -0.10 0.02 0.35 -0.75 4.35 3.87 1xr5A1 LEU 85 HB2 -0.17 0.12 0.16 -0.04 1.64 1.71 1xr5A1 LEU 85 HB3 -0.03 -0.10 0.01 -0.04 1.64 1.48 1xr5A1 LEU 85 HG -0.60 0.19 0.03 -0.04 1.64 1.21 1xr5A1 LEU 85 HD13 -0.27 -0.04 -0.06 -0.04 0.93 0.51 1xr5A1 LEU 85 HD23 -0.12 -0.01 -0.02 -0.04 0.89 0.69 1xr5A1 LEU 86 H -0.04 0.49 -0.14 -0.55 8.37 8.14 1xr5A1 LEU 86 HA 0.02 0.03 0.56 -0.75 4.35 4.21 1xr5A1 LEU 86 HB2 -0.01 0.15 0.18 -0.04 1.64 1.92 1xr5A1 LEU 86 HB3 0.00 -0.09 0.05 -0.04 1.64 1.56 1xr5A1 LEU 86 HG 0.00 0.17 0.01 -0.04 1.64 1.78 1xr5A1 LEU 86 HD13 0.00 -0.04 -0.04 -0.04 0.93 0.81 1xr5A1 LEU 86 HD23 0.03 0.03 0.03 -0.04 0.89 0.93 1xr5A1 SER 87 H -0.03 0.40 -0.16 -0.55 8.46 8.12 1xr5A1 SER 87 HA -0.01 -0.02 0.37 -0.75 4.49 4.08 1xr5A1 SER 87 HB2 -0.02 0.20 0.05 -0.04 3.95 4.13 1xr5A1 SER 87 HB3 -0.01 -0.08 0.05 -0.04 3.93 3.85 1xr5A1 LEU 88 H -0.01 0.27 -0.55 -0.55 8.37 7.53 1xr5A1 LEU 88 HA -0.00 0.02 0.41 -0.75 4.35 4.03 1xr5A1 LEU 88 HB2 -0.02 0.09 0.05 -0.04 1.64 1.72 1xr5A1 LEU 88 HB3 0.02 -0.02 -0.16 -0.04 1.64 1.44 1xr5A1 LEU 88 HG -0.00 -0.00 -0.02 -0.04 1.64 1.57 1xr5A1 LEU 88 HD13 -0.03 -0.00 -0.05 -0.04 0.93 0.81 1xr5A1 LEU 88 HD23 -0.09 -0.00 -0.08 -0.04 0.89 0.67 1xr5A1 ASP 89 H 0.01 0.46 -0.44 -0.55 8.40 7.89 1xr5A1 ASP 89 HA 0.02 0.05 0.34 -0.75 4.63 4.28 1xr5A1 ASP 89 HB2 0.01 0.06 -0.25 -0.04 2.71 2.49 1xr5A1 ASP 89 HB3 0.01 -0.09 0.19 -0.04 2.70 2.77 1xr5A1 ILE 90 H 0.06 0.16 0.02 -0.55 8.25 7.94 1xr5A1 ILE 90 HA 0.08 0.17 0.58 -0.75 4.18 4.26 1xr5A1 ILE 90 HB 0.25 -0.02 -0.01 -0.04 1.89 2.06 1xr5A1 ILE 90 HG12 0.13 0.02 -0.12 -0.04 1.49 1.48 1xr5A1 ILE 90 HG13 0.10 -0.01 -0.15 -0.04 1.21 1.11 1xr5A1 ILE 90 HG23 0.29 0.01 -0.17 -0.04 0.93 1.02 1xr5A1 ILE 90 HD13 0.20 -0.02 -0.02 -0.04 0.88 1.00 1xr5A1 PRO 91 HA -0.06 0.03 0.54 -0.51 4.44 4.43 1xr5A1 PRO 91 HB2 -0.01 -0.01 0.02 -0.04 2.28 2.24 1xr5A1 PRO 91 HB3 -0.02 -0.03 0.09 -0.04 2.02 2.02 1xr5A1 PRO 91 HG2 0.03 -0.01 0.08 -0.04 2.03 2.08 1xr5A1 PRO 91 HG3 0.01 0.08 0.08 -0.04 2.03 2.16 1xr5A1 PRO 91 HD2 0.08 0.05 0.18 -0.04 3.68 3.95 1xr5A1 PRO 91 HD3 0.05 0.35 0.29 -0.04 3.65 4.30 1xr5A1 THR 92 H -0.19 0.12 0.17 -0.55 8.28 7.83 1xr5A1 THR 92 HA -1.06 0.14 0.57 -0.75 4.39 3.29 1xr5A1 THR 92 HB -0.50 0.12 0.05 -0.04 4.32 3.95 1xr5A1 THR 92 HG23 -0.33 0.01 -0.02 -0.04 1.22 0.84 1xr5A1 SER 93 H -0.13 -0.04 -0.18 -0.55 8.46 7.56 1xr5A1 SER 93 HA -0.07 0.02 0.51 -0.75 4.49 4.20 1xr5A1 SER 93 HB2 -0.04 -0.02 0.09 -0.04 3.95 3.94 1xr5A1 SER 93 HB3 -0.04 -0.03 0.02 -0.04 3.93 3.84 1xr5A1 GLU 94 H -0.02 0.05 0.21 -0.55 8.60 8.30 1xr5A1 GLU 94 HA 0.02 0.05 0.77 -0.75 4.29 4.37 1xr5A1 GLU 94 HB2 0.02 0.15 0.44 -0.04 2.09 2.66 1xr5A1 GLU 94 HB3 0.01 0.03 0.20 -0.04 1.99 2.20 1xr5A1 GLU 94 HG2 0.00 -0.08 0.12 -0.04 2.34 2.34 1xr5A1 GLU 94 HG3 0.01 0.03 -0.08 -0.04 2.34 2.26 1xr5A1 LEU 95 H 0.01 0.28 0.09 -0.55 8.37 8.20 1xr5A1 LEU 95 HA 0.01 0.12 0.67 -0.75 4.35 4.40 1xr5A1 LEU 95 HB2 -0.01 -0.00 0.08 -0.04 1.64 1.67 1xr5A1 LEU 95 HB3 0.00 -0.11 0.04 -0.04 1.64 1.54 1xr5A1 LEU 95 HG 0.01 -0.02 -0.03 -0.04 1.64 1.56 1xr5A1 LEU 95 HD13 0.01 -0.02 -0.28 -0.04 0.93 0.59 1xr5A1 LEU 95 HD23 -0.00 0.02 -0.16 -0.04 0.89 0.70 1xr5A1 THR 96 H 0.02 0.08 0.20 -0.55 8.28 8.03 1xr5A1 THR 96 HA 0.02 0.25 0.79 -0.75 4.39 4.70 1xr5A1 THR 96 HB 0.03 -0.22 0.19 -0.04 4.32 4.28 1xr5A1 THR 96 HG23 0.03 -0.02 0.04 -0.04 1.22 1.23 1xr5A1 LEU 97 H 0.03 0.25 0.15 -0.55 8.37 8.26 1xr5A1 LEU 97 HA 0.01 0.10 0.36 -0.75 4.35 4.07 1xr5A1 LEU 97 HB2 0.04 -0.01 0.13 -0.04 1.64 1.76 1xr5A1 LEU 97 HB3 0.05 0.03 -0.09 -0.04 1.64 1.59 1xr5A1 LEU 97 HG 0.03 0.05 0.04 -0.04 1.64 1.72 1xr5A1 LEU 97 HD13 0.05 0.02 0.03 -0.04 0.93 0.99 1xr5A1 LEU 97 HD23 0.03 -0.00 -0.02 -0.04 0.89 0.86 1xr5A1 LYS 98 H 0.05 -0.04 -0.55 -0.55 8.42 7.32 1xr5A1 LYS 98 HA 0.17 0.17 0.55 -0.75 4.32 4.45 1xr5A1 LYS 98 HB2 0.08 -0.06 0.02 -0.04 1.87 1.87 1xr5A1 LYS 98 HB3 0.07 -0.03 -0.00 -0.04 1.79 1.79 1xr5A1 LYS 98 HG2 0.16 0.04 -0.05 -0.04 1.46 1.57 1xr5A1 LYS 98 HG3 0.14 0.12 0.01 -0.04 1.46 1.68 1xr5A1 LYS 98 HD2 0.05 -0.06 0.01 -0.04 1.69 1.64 1xr5A1 LYS 98 HD3 0.05 -0.03 -0.03 -0.04 1.68 1.62 1xr5A1 LYS 98 HE2 0.02 0.02 0.01 -0.04 2.99 2.99 1xr5A1 LYS 98 HE3 0.01 0.17 0.08 -0.04 2.99 3.21 1xr5A1 GLU 99 H 0.05 -0.05 0.01 -0.55 8.60 8.06 1xr5A1 GLU 99 HA 0.06 0.28 0.40 -0.75 4.29 4.27 1xr5A1 GLU 99 HB2 0.02 -0.22 0.22 -0.04 2.09 2.07 1xr5A1 GLU 99 HB3 0.02 0.06 -0.07 -0.04 1.99 1.97 1xr5A1 GLU 99 HG2 0.03 0.12 0.03 -0.04 2.34 2.48 1xr5A1 GLU 99 HG3 0.03 -0.11 0.13 -0.04 2.34 2.35 1xr5A1 ALA 100 H 0.01 0.44 -0.06 -0.55 8.40 8.24 1xr5A1 ALA 100 HA -0.01 0.05 0.26 -0.75 4.34 3.89 1xr5A1 ALA 100 HB3 -0.01 -0.02 -0.22 -0.04 1.41 1.12 1xr5A1 LEU 101 H -0.07 0.17 -0.78 -0.55 8.37 7.14 1xr5A1 LEU 101 HA -0.26 0.01 0.46 -0.75 4.35 3.81 1xr5A1 LEU 101 HB2 -0.23 0.19 0.23 -0.04 1.64 1.79 1xr5A1 LEU 101 HB3 -1.44 -0.03 -0.07 -0.04 1.64 0.06 1xr5A1 LEU 101 HG -0.12 -0.02 0.06 -0.04 1.64 1.52 1xr5A1 LEU 101 HD13 -0.33 -0.03 -0.02 -0.04 0.93 0.51 1xr5A1 LEU 101 HD23 -0.09 -0.02 -0.05 -0.04 0.89 0.69 1xr5A1 TYR 102 H -0.01 0.48 -0.10 -0.55 8.29 8.11 1xr5A1 TYR 102 HA 0.00 0.07 0.82 -0.75 4.56 4.69 1xr5A1 TYR 102 HB2 0.00 0.14 0.12 -0.04 3.06 3.28 1xr5A1 TYR 102 HB3 0.00 -0.03 0.20 -0.04 2.98 3.11 1xr5A1 TYR 102 HD2 0.00 0.08 0.00 -0.04 7.15 7.19 1xr5A1 TYR 102 HE2 0.00 0.00 -0.30 -0.04 6.85 6.52 1xr5A1 GLY 103 H 0.01 0.23 -0.23 -0.55 8.43 7.90 1xr5A1 GLY 103 HA2 0.01 -0.11 0.07 -0.51 4.01 3.47 1xr5A1 GLY 103 HA3 0.03 0.12 0.24 -0.51 4.01 3.89 1xr5A1 VAL 104 H 0.01 0.02 0.02 -0.55 8.24 7.74 1xr5A1 VAL 104 HA 0.03 0.19 0.33 -0.75 4.13 3.92 1xr5A1 VAL 104 HB 0.02 -0.04 0.16 -0.04 2.12 2.22 1xr5A1 VAL 104 HG13 0.02 -0.01 -0.05 -0.04 0.97 0.90 1xr5A1 VAL 104 HG23 0.02 -0.00 -0.18 -0.04 0.95 0.74 1xr5A1 ASP 105 H 0.02 0.12 0.10 -0.55 8.40 8.09 1xr5A1 ASP 105 HA 0.01 0.13 0.69 -0.75 4.63 4.71 1xr5A1 ASP 105 HB2 0.02 0.06 0.05 -0.04 2.71 2.80 1xr5A1 ASP 105 HB3 0.01 -0.00 0.11 -0.04 2.70 2.78 1xr5A1 GLY 106 H 0.00 0.25 0.10 -0.55 8.43 8.23 1xr5A1 GLY 106 HA2 0.03 0.07 0.37 -0.51 4.01 3.97 1xr5A1 GLY 106 HA3 0.03 0.12 0.59 -0.51 4.01 4.23 1xr5A1 LEU 107 H -0.02 0.07 -0.26 -0.55 8.37 7.62 1xr5A1 LEU 107 HA -0.18 0.16 0.74 -0.75 4.35 4.32 1xr5A1 LEU 107 HB2 -0.01 -0.10 -0.00 -0.04 1.64 1.49 1xr5A1 LEU 107 HB3 -0.02 0.00 -0.10 -0.04 1.64 1.48 1xr5A1 LEU 107 HG 0.03 0.01 -0.03 -0.04 1.64 1.60 1xr5A1 LEU 107 HD13 -0.02 0.03 0.03 -0.04 0.93 0.93 1xr5A1 LEU 107 HD23 0.05 -0.00 -0.11 -0.04 0.89 0.79 1xr5A1 GLU 108 H -0.08 0.17 0.10 -0.55 8.60 8.24 1xr5A1 GLU 108 HA -0.01 0.26 0.86 -0.75 4.29 4.65 1xr5A1 GLU 108 HB2 -0.04 -0.05 0.00 -0.04 2.09 1.96 1xr5A1 GLU 108 HB3 -0.01 0.03 -0.02 -0.04 1.99 1.95 1xr5A1 GLU 108 HG2 -0.07 0.01 -0.61 -0.04 2.34 1.63 1xr5A1 GLU 108 HG3 -0.06 -0.03 -0.09 -0.04 2.34 2.12 1xr5A1 PRO 109 HA -0.01 -0.01 0.04 -0.51 4.44 3.95 1xr5A1 PRO 109 HB2 0.06 0.03 -0.05 -0.04 2.28 2.28 1xr5A1 PRO 109 HB3 0.12 0.02 0.08 -0.04 2.02 2.21 1xr5A1 PRO 109 HG2 0.03 -0.06 0.01 -0.04 2.03 1.97 1xr5A1 PRO 109 HG3 0.06 0.08 0.04 -0.04 2.03 2.17 1xr5A1 PRO 109 HD2 0.01 0.05 0.16 -0.04 3.68 3.86 1xr5A1 PRO 109 HD3 0.04 0.31 -0.04 -0.04 3.65 3.92 1xr5A1 ILE 110 H -0.06 0.25 0.13 -0.55 8.25 8.01 1xr5A1 ILE 110 HA -0.02 -0.01 0.42 -0.75 4.18 3.81 1xr5A1 ILE 110 HB -0.04 -0.03 -0.01 -0.04 1.89 1.77 1xr5A1 ILE 110 HG12 -0.15 0.28 0.20 -0.04 1.49 1.78 1xr5A1 ILE 110 HG13 -0.09 -0.07 -0.00 -0.04 1.21 1.01 1xr5A1 ILE 110 HG23 -0.03 0.02 0.06 -0.04 0.93 0.93 1xr5A1 ILE 110 HD13 -0.10 -0.03 -0.06 -0.04 0.88 0.65 1xr5A1 ASP 111 H -0.02 0.07 0.19 -0.55 8.40 8.09 1xr5A1 ASP 111 HA -0.01 0.12 0.42 -0.75 4.63 4.41 1xr5A1 ASP 111 HB2 -0.01 0.12 0.16 -0.04 2.71 2.93 1xr5A1 ASP 111 HB3 -0.02 -0.06 0.20 -0.04 2.70 2.78 1xr5A1 ILE 112 H -0.00 0.21 0.16 -0.55 8.25 8.07 1xr5A1 ILE 112 HA -0.02 0.14 0.53 -0.75 4.18 4.08 1xr5A1 ILE 112 HB 0.00 -0.01 0.11 -0.04 1.89 1.95 1xr5A1 ILE 112 HG12 0.00 0.08 -0.11 -0.04 1.49 1.42 1xr5A1 ILE 112 HG13 0.02 0.07 0.08 -0.04 1.21 1.34 1xr5A1 ILE 112 HG23 -0.01 -0.01 -0.01 -0.04 0.93 0.86 1xr5A1 ILE 112 HD13 0.06 0.00 -0.03 -0.04 0.88 0.87 1xr5A1 THR 113 H -0.02 -0.05 -0.63 -0.55 8.28 7.04 1xr5A1 THR 113 HA -0.02 0.17 0.81 -0.75 4.39 4.60 1xr5A1 THR 113 HB -0.02 -0.00 -0.03 -0.04 4.32 4.23 1xr5A1 THR 113 HG23 -0.02 0.00 0.04 -0.04 1.22 1.20 1xr5A1 THR 114 H -0.03 0.08 -0.06 -0.55 8.28 7.72 1xr5A1 THR 114 HA -0.06 0.08 0.51 -0.75 4.39 4.16 1xr5A1 THR 114 HB -0.02 0.16 -0.02 -0.04 4.32 4.40 1xr5A1 THR 114 HG23 -0.04 -0.03 0.09 -0.04 1.22 1.21 1xr5A1 SER 115 H -0.05 0.10 0.13 -0.55 8.46 8.10 1xr5A1 SER 115 HA 0.02 0.09 0.56 -0.75 4.49 4.40 1xr5A1 SER 115 HB2 0.13 0.03 -0.08 -0.04 3.95 3.99 1xr5A1 SER 115 HB3 0.16 -0.04 0.08 -0.04 3.93 4.10 1xr5A1 ALA 116 H 0.04 0.11 0.15 -0.55 8.40 8.16 1xr5A1 ALA 116 HA -0.01 0.13 0.57 -0.75 4.34 4.27 1xr5A1 ALA 116 HB3 -0.10 -0.01 0.04 -0.04 1.41 1.29 1xr5A1 GLY 117 H 0.16 -0.04 -0.10 -0.55 8.43 7.89 1xr5A1 GLY 117 HA2 0.19 0.03 0.17 -0.51 4.01 3.88 1xr5A1 GLY 117 HA3 0.18 0.27 0.35 -0.51 4.01 4.30 1xr5A1 PHE 118 H 0.23 0.23 0.09 -0.55 8.34 8.34 1xr5A1 PHE 118 HA -0.09 -0.06 0.34 -0.75 4.62 4.06 1xr5A1 PHE 118 HB2 -0.05 -0.01 -0.02 -0.04 3.15 3.03 1xr5A1 PHE 118 HB3 -0.05 0.17 0.05 -0.04 3.06 3.19 1xr5A1 PHE 118 HD2 -0.12 -0.03 -0.17 -0.04 7.28 6.92 1xr5A1 PHE 118 HE2 -0.13 0.04 -0.03 -0.04 7.38 7.22 1xr5A1 PHE 118 HZ -0.12 0.08 0.00 -0.04 7.32 7.24 1xr5A1 PRO 119 HA -1.17 0.04 0.37 -0.51 4.44 3.16 1xr5A1 PRO 119 HB2 -0.91 0.03 -0.02 -0.04 2.28 1.34 1xr5A1 PRO 119 HB3 -1.60 0.09 0.10 -0.04 2.02 0.56 1xr5A1 PRO 119 HG2 -2.29 0.06 0.06 -0.04 2.03 -0.18 1xr5A1 PRO 119 HG3 -1.39 0.11 0.03 -0.04 2.03 0.74 1xr5A1 PRO 119 HD2 -1.57 0.02 0.25 -0.04 3.68 2.34 1xr5A1 PRO 119 HD3 -0.78 0.21 0.41 -0.04 3.65 3.45 1xr5A1 TYR 120 H -0.70 0.26 -0.17 -0.55 8.29 7.14 1xr5A1 TYR 120 HA -0.10 0.00 0.29 -0.75 4.56 4.00 1xr5A1 TYR 120 HB2 -0.05 0.00 -0.00 -0.04 3.06 2.97 1xr5A1 TYR 120 HB3 -0.08 0.33 0.06 -0.04 2.98 3.26 1xr5A1 TYR 120 HD2 -0.08 0.04 -0.18 -0.04 7.15 6.89 1xr5A1 TYR 120 HE2 -0.07 -0.11 0.01 -0.04 6.85 6.64 1xr5A1 VAL 121 H 0.05 0.32 -0.31 -0.55 8.24 7.75 1xr5A1 VAL 121 HA 0.08 0.04 0.30 -0.75 4.13 3.80 1xr5A1 VAL 121 HB 0.05 -0.01 -0.11 -0.04 2.12 2.01 1xr5A1 VAL 121 HG13 0.04 0.02 -0.17 -0.04 0.97 0.82 1xr5A1 VAL 121 HG23 0.16 0.02 -0.02 -0.04 0.95 1.07 1xr5A1 SER 122 H -0.06 0.23 -0.23 -0.55 8.46 7.86 1xr5A1 SER 122 HA -0.00 0.11 0.57 -0.75 4.49 4.41 1xr5A1 SER 122 HB2 -0.03 -0.02 0.11 -0.04 3.95 3.97 1xr5A1 SER 122 HB3 -0.01 0.07 0.01 -0.04 3.93 3.96 1xr5A1 LEU 123 H -0.03 0.28 -0.34 -0.55 8.37 7.73 1xr5A1 LEU 123 HA 0.01 0.19 0.87 -0.75 4.35 4.66 1xr5A1 LEU 123 HB2 0.01 0.03 0.06 -0.04 1.64 1.70 1xr5A1 LEU 123 HB3 0.08 -0.06 0.17 -0.04 1.64 1.78 1xr5A1 LEU 123 HG 0.03 0.00 0.04 -0.04 1.64 1.68 1xr5A1 LEU 123 HD13 -0.12 0.07 -0.23 -0.04 0.93 0.62 1xr5A1 LEU 123 HD23 0.08 -0.02 -0.05 -0.04 0.89 0.85 1xr5A1 GLY 124 H 0.02 0.30 -0.36 -0.55 8.43 7.84 1xr5A1 GLY 124 HA2 0.03 0.04 0.31 -0.51 4.01 3.88 1xr5A1 GLY 124 HA3 0.03 0.03 0.39 -0.51 4.01 3.95 1xr5A1 ILE 125 H 0.06 0.09 -0.94 -0.55 8.25 6.91 1xr5A1 ILE 125 HA 0.03 -0.01 0.49 -0.75 4.18 3.94 1xr5A1 ILE 125 HB 0.09 0.08 0.05 -0.04 1.89 2.06 1xr5A1 ILE 125 HG12 -0.02 -0.06 0.01 -0.04 1.49 1.38 1xr5A1 ILE 125 HG13 0.05 0.00 -0.02 -0.04 1.21 1.19 1xr5A1 ILE 125 HG23 0.18 -0.03 0.04 -0.04 0.93 1.08 1xr5A1 ILE 125 HD13 -0.26 -0.02 -0.20 -0.04 0.88 0.36 1xr5A1 LYS 126 H -0.02 0.08 0.19 -0.55 8.42 8.12 1xr5A1 LYS 126 HA -0.03 0.18 0.74 -0.75 4.32 4.46 1xr5A1 LYS 126 HB2 -0.01 -0.09 0.18 -0.04 1.87 1.91 1xr5A1 LYS 126 HB3 0.01 0.15 -0.04 -0.04 1.79 1.88 1xr5A1 LYS 126 HG2 -0.00 0.07 0.12 -0.04 1.46 1.60 1xr5A1 LYS 126 HG3 -0.02 -0.23 -0.02 -0.04 1.46 1.14 1xr5A1 LYS 126 HD2 -0.00 0.02 0.05 -0.04 1.69 1.72 1xr5A1 LYS 126 HD3 0.01 0.07 0.04 -0.04 1.68 1.76 1xr5A1 LYS 126 HE2 0.01 0.06 0.04 -0.04 2.99 3.07 1xr5A1 LYS 126 HE3 0.00 -0.06 0.03 -0.04 2.99 2.92 1xr5A1 LYS 127 H -0.05 0.24 0.14 -0.55 8.42 8.19 1xr5A1 LYS 127 HA -0.16 0.06 0.24 -0.75 4.32 3.71 1xr5A1 LYS 127 HB2 -0.04 0.08 0.10 -0.04 1.87 1.97 1xr5A1 LYS 127 HB3 -0.06 0.04 -0.00 -0.04 1.79 1.73 1xr5A1 LYS 127 HG2 -0.08 -0.20 -0.01 -0.04 1.46 1.13 1xr5A1 LYS 127 HG3 -0.04 0.34 -0.09 -0.04 1.46 1.63 1xr5A1 LYS 127 HD2 -0.07 0.01 -0.10 -0.04 1.69 1.48 1xr5A1 LYS 127 HD3 -0.10 -0.09 -0.08 -0.04 1.68 1.36 1xr5A1 LYS 127 HE2 -0.02 0.01 -0.77 -0.04 2.99 2.16 1xr5A1 LYS 127 HE3 -0.03 0.24 -0.10 -0.04 2.99 3.06 1xr5A1 ARG 128 H -0.03 0.09 -0.13 -0.55 8.46 7.83 1xr5A1 ARG 128 HA -0.00 0.17 0.41 -0.75 4.34 4.17 1xr5A1 ARG 128 HB2 -0.01 -0.05 0.05 -0.04 1.90 1.85 1xr5A1 ARG 128 HB3 0.00 0.04 0.04 -0.04 1.80 1.84 1xr5A1 ARG 128 HG2 0.00 0.03 0.08 -0.04 1.67 1.74 1xr5A1 ARG 128 HG3 -0.01 -0.01 0.11 -0.04 1.67 1.72 1xr5A1 ARG 128 HD2 -0.00 0.01 0.07 -0.04 3.22 3.26 1xr5A1 ARG 128 HD3 0.00 -0.02 0.04 -0.04 3.22 3.20 1xr5A1 ASP 129 H -0.04 0.18 -0.29 -0.55 8.40 7.70 1xr5A1 ASP 129 HA 0.01 0.07 0.35 -0.75 4.63 4.31 1xr5A1 ASP 129 HB2 -0.07 0.13 0.04 -0.04 2.71 2.77 1xr5A1 ASP 129 HB3 0.01 0.01 0.00 -0.04 2.70 2.67 1xr5A1 ILE 130 H -0.11 0.24 -0.29 -0.55 8.25 7.55 1xr5A1 ILE 130 HA -0.01 0.04 0.56 -0.75 4.18 4.02 1xr5A1 ILE 130 HB -0.16 0.12 -0.03 -0.04 1.89 1.77 1xr5A1 ILE 130 HG12 -0.34 0.05 -0.08 -0.04 1.49 1.08 1xr5A1 ILE 130 HG13 -0.56 -0.02 -0.10 -0.04 1.21 0.50 1xr5A1 ILE 130 HG23 -0.06 -0.03 -0.24 -0.04 0.93 0.56 1xr5A1 ILE 130 HD13 -0.69 0.01 -0.15 -0.04 0.88 0.01 1xr5A1 LEU 131 H -0.01 0.33 -0.16 -0.55 8.37 7.97 1xr5A1 LEU 131 HA 0.15 0.09 0.60 -0.75 4.35 4.44 1xr5A1 LEU 131 HB2 0.01 0.07 0.10 -0.04 1.64 1.78 1xr5A1 LEU 131 HB3 0.12 -0.03 -0.09 -0.04 1.64 1.60 1xr5A1 LEU 131 HG -0.07 -0.12 -0.19 -0.04 1.64 1.22 1xr5A1 LEU 131 HD13 -0.07 0.00 -0.08 -0.04 0.93 0.74 1xr5A1 LEU 131 HD23 -0.17 0.02 -0.08 -0.04 0.89 0.63 1xr5A1 ASN 132 H 0.17 0.21 0.16 -0.55 8.53 8.52 1xr5A1 ASN 132 HA 0.03 0.19 0.88 -0.75 4.76 5.10 1xr5A1 ASN 132 HB2 0.03 0.12 0.06 -0.04 2.88 3.05 1xr5A1 ASN 132 HB3 -0.02 -0.17 0.20 -0.04 2.79 2.76 1xr5A1 ASN 132 HD21 0.01 0.01 0.03 -0.04 7.03 7.04 1xr5A1 ASN 132 HD22 0.02 0.09 -0.00 -0.04 7.74 7.81 1xr5A1 LYS 133 H 0.02 0.23 0.07 -0.55 8.42 8.18 1xr5A1 LYS 133 HA -0.12 0.18 0.47 -0.75 4.32 4.10 1xr5A1 LYS 133 HB2 0.01 0.10 0.04 -0.04 1.87 1.98 1xr5A1 LYS 133 HB3 0.07 0.05 0.06 -0.04 1.79 1.94 1xr5A1 LYS 133 HG2 0.02 0.05 0.06 -0.04 1.46 1.55 1xr5A1 LYS 133 HG3 -0.01 -0.22 0.16 -0.04 1.46 1.35 1xr5A1 LYS 133 HD2 -0.02 0.02 -0.15 -0.04 1.69 1.50 1xr5A1 LYS 133 HD3 0.00 0.06 -0.04 -0.04 1.68 1.66 1xr5A1 LYS 133 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 1xr5A1 LYS 133 HE3 -0.00 -0.04 0.03 -0.04 2.99 2.93 1xr5A1 GLU 134 H -0.05 0.04 0.00 -0.55 8.60 8.05 1xr5A1 GLU 134 HA -0.07 0.16 0.40 -0.75 4.29 4.03 1xr5A1 GLU 134 HB2 -0.03 -0.08 0.10 -0.04 2.09 2.03 1xr5A1 GLU 134 HB3 -0.04 0.06 -0.04 -0.04 1.99 1.93 1xr5A1 GLU 134 HG2 -0.02 0.05 0.03 -0.04 2.34 2.35 1xr5A1 GLU 134 HG3 -0.03 0.01 0.02 -0.04 2.34 2.30 1xr5A1 THR 135 H -0.10 -0.06 -0.29 -0.55 8.28 7.29 1xr5A1 THR 135 HA -0.07 0.13 0.45 -0.75 4.39 4.14 1xr5A1 THR 135 HB -0.07 -0.06 0.04 -0.04 4.32 4.19 1xr5A1 THR 135 HG23 -0.03 0.01 -0.06 -0.04 1.22 1.10 1xr5A1 GLN 136 H -0.38 0.21 -0.31 -0.55 8.47 7.45 1xr5A1 GLN 136 HA -1.46 0.09 0.33 -0.75 4.36 2.56 1xr5A1 GLN 136 HB2 -0.16 0.10 0.30 -0.04 2.15 2.35 1xr5A1 GLN 136 HB3 -0.26 -0.04 0.17 -0.04 2.02 1.85 1xr5A1 GLN 136 HG2 -0.44 0.17 0.01 -0.04 2.40 2.10 1xr5A1 GLN 136 HG3 -0.19 0.06 -0.38 -0.04 2.39 1.83 1xr5A1 GLN 136 HE21 -0.02 -0.02 0.01 -0.04 6.97 6.91 1xr5A1 GLN 136 HE22 -0.09 0.06 0.04 -0.04 7.69 7.66 1xr5A1 ASP 137 H -0.10 0.13 0.08 -0.55 8.40 7.97 1xr5A1 ASP 137 HA 0.04 0.12 0.37 -0.75 4.63 4.41 1xr5A1 ASP 137 HB2 0.02 0.03 0.06 -0.04 2.71 2.78 1xr5A1 ASP 137 HB3 0.09 0.03 0.15 -0.04 2.70 2.93 1xr5A1 THR 138 H 0.08 0.13 0.19 -0.55 8.28 8.14 1xr5A1 THR 138 HA 0.13 0.23 0.87 -0.75 4.39 4.86 1xr5A1 THR 138 HB 0.08 -0.06 0.11 -0.04 4.32 4.41 1xr5A1 THR 138 HG23 0.13 0.07 -0.25 -0.04 1.22 1.14 1xr5A1 GLU 139 H 0.09 0.08 0.09 -0.55 8.60 8.31 1xr5A1 GLU 139 HA 0.08 0.17 0.60 -0.75 4.29 4.39 1xr5A1 GLU 139 HB2 0.05 0.03 0.10 -0.04 2.09 2.22 1xr5A1 GLU 139 HB3 0.07 -0.01 0.11 -0.04 1.99 2.12 1xr5A1 GLU 139 HG2 0.04 0.03 -0.18 -0.04 2.34 2.19 1xr5A1 GLU 139 HG3 0.03 0.01 0.04 -0.04 2.34 2.38 1xr5A1 LYS 140 H 0.13 0.10 -0.01 -0.55 8.42 8.09 1xr5A1 LYS 140 HA 0.33 0.10 0.44 -0.75 4.32 4.44 1xr5A1 LYS 140 HB2 0.12 0.18 0.15 -0.04 1.87 2.28 1xr5A1 LYS 140 HB3 0.18 0.02 0.06 -0.04 1.79 2.00 1xr5A1 LYS 140 HG2 0.18 0.04 0.05 -0.04 1.46 1.69 1xr5A1 LYS 140 HG3 0.13 -0.16 0.05 -0.04 1.46 1.44 1xr5A1 LYS 140 HD2 0.09 -0.14 0.01 -0.04 1.69 1.61 1xr5A1 LYS 140 HD3 0.08 0.18 0.07 -0.04 1.68 1.97 1xr5A1 LYS 140 HE2 0.08 0.09 0.06 -0.04 2.99 3.18 1xr5A1 LYS 140 HE3 0.07 -0.11 0.01 -0.04 2.99 2.92 1xr5A1 MET 141 H 0.12 0.09 -0.30 -0.55 8.47 7.83 1xr5A1 MET 141 HA 0.10 0.09 0.40 -0.75 4.52 4.35 1xr5A1 MET 141 HB2 0.03 0.09 0.03 -0.04 2.15 2.26 1xr5A1 MET 141 HB3 0.07 -0.02 0.06 -0.04 2.03 2.09 1xr5A1 MET 141 HG2 -0.00 0.07 -0.06 -0.04 2.63 2.60 1xr5A1 MET 141 HG3 0.05 -0.01 -0.22 -0.04 2.56 2.34 1xr5A1 MET 141 HE3 -0.09 0.01 -0.10 -0.04 2.10 1.88 1xr5A1 LYS 142 H 0.11 0.35 -0.15 -0.55 8.42 8.18 1xr5A1 LYS 142 HA 0.09 -0.00 0.27 -0.75 4.32 3.92 1xr5A1 LYS 142 HB2 0.08 0.04 0.18 -0.04 1.87 2.12 1xr5A1 LYS 142 HB3 0.10 0.06 0.15 -0.04 1.79 2.06 1xr5A1 LYS 142 HG2 0.06 -0.01 0.00 -0.04 1.46 1.48 1xr5A1 LYS 142 HG3 0.08 -0.00 -0.07 -0.04 1.46 1.43 1xr5A1 LYS 142 HD2 0.06 -0.03 0.05 -0.04 1.69 1.73 1xr5A1 LYS 142 HD3 0.05 0.01 0.02 -0.04 1.68 1.71 1xr5A1 LYS 142 HE2 0.07 -0.06 0.09 -0.04 2.99 3.05 1xr5A1 LYS 142 HE3 0.05 0.01 0.01 -0.04 2.99 3.02 1xr5A1 PHE 143 H 0.26 0.40 -0.53 -0.55 8.34 7.92 1xr5A1 PHE 143 HA -0.03 0.03 0.54 -0.75 4.62 4.41 1xr5A1 PHE 143 HB2 -0.01 0.01 0.13 -0.04 3.15 3.23 1xr5A1 PHE 143 HB3 0.06 0.09 0.22 -0.04 3.06 3.38 1xr5A1 PHE 143 HD2 -0.13 -0.01 0.04 -0.04 7.28 7.14 1xr5A1 PHE 143 HE2 -0.26 0.00 -0.03 -0.04 7.38 7.06 1xr5A1 PHE 143 HZ -0.25 0.01 -0.03 -0.04 7.32 7.00 1xr5A1 TYR 144 H 0.17 0.53 0.09 -0.55 8.29 8.52 1xr5A1 TYR 144 HA -0.55 -0.02 0.38 -0.75 4.56 3.61 1xr5A1 TYR 144 HB2 0.02 0.13 0.16 -0.04 3.06 3.33 1xr5A1 TYR 144 HB3 0.21 -0.07 0.11 -0.04 2.98 3.19 1xr5A1 TYR 144 HD2 0.11 0.22 0.11 -0.04 7.15 7.55 1xr5A1 TYR 144 HE2 0.14 -0.01 -0.01 -0.04 6.85 6.94 1xr5A1 LEU 145 H 0.10 0.38 -0.62 -0.55 8.37 7.68 1xr5A1 LEU 145 HA 0.12 0.08 0.65 -0.75 4.35 4.45 1xr5A1 LEU 145 HB2 0.08 0.10 0.04 -0.04 1.64 1.82 1xr5A1 LEU 145 HB3 0.07 -0.02 -0.12 -0.04 1.64 1.53 1xr5A1 LEU 145 HG 0.09 0.01 -0.41 -0.04 1.64 1.29 1xr5A1 LEU 145 HD13 0.06 -0.01 -0.10 -0.04 0.93 0.83 1xr5A1 LEU 145 HD23 0.11 -0.00 -0.09 -0.04 0.89 0.86 1xr5A1 ASP 146 H 0.05 0.52 0.08 -0.55 8.40 8.50 1xr5A1 ASP 146 HA 0.03 0.01 0.53 -0.75 4.63 4.45 1xr5A1 ASP 146 HB2 0.08 0.23 0.31 -0.04 2.71 3.28 1xr5A1 ASP 146 HB3 0.06 -0.01 0.02 -0.04 2.70 2.73 1xr5A1 LYS 147 H -0.15 0.36 -0.15 -0.55 8.42 7.92 1xr5A1 LYS 147 HA -0.15 0.05 0.39 -0.75 4.32 3.85 1xr5A1 LYS 147 HB2 -0.59 -0.00 0.03 -0.04 1.87 1.26 1xr5A1 LYS 147 HB3 -0.71 -0.05 0.13 -0.04 1.79 1.12 1xr5A1 LYS 147 HG2 -1.03 0.04 -0.21 -0.04 1.46 0.22 1xr5A1 LYS 147 HG3 -0.40 -0.01 -0.02 -0.04 1.46 0.98 1xr5A1 LYS 147 HD2 -0.92 -0.03 -0.03 -0.04 1.69 0.67 1xr5A1 LYS 147 HD3 -1.30 -0.02 -0.01 -0.04 1.68 0.31 1xr5A1 LYS 147 HE2 -0.45 0.02 -0.04 -0.04 2.99 2.48 1xr5A1 LYS 147 HE3 -0.25 -0.01 -0.02 -0.04 2.99 2.66 1xr5A1 TYR 148 H -0.09 0.29 -0.08 -0.55 8.29 7.87 1xr5A1 TYR 148 HA -0.02 0.12 0.46 -0.75 4.56 4.37 1xr5A1 TYR 148 HB2 -0.02 0.15 0.16 -0.04 3.06 3.31 1xr5A1 TYR 148 HB3 -0.04 -0.03 0.07 -0.04 2.98 2.94 1xr5A1 TYR 148 HD2 -0.09 0.06 0.02 -0.04 7.15 7.11 1xr5A1 TYR 148 HE2 -0.02 -0.01 -0.02 -0.04 6.85 6.76 1xr5A1 GLY 149 H 0.09 0.27 -0.18 -0.55 8.43 8.06 1xr5A1 GLY 149 HA2 0.07 0.11 0.31 -0.51 4.01 3.99 1xr5A1 GLY 149 HA3 0.08 0.07 0.41 -0.51 4.01 4.06 1xr5A1 ILE 150 H 0.07 0.19 0.18 -0.55 8.25 8.14 1xr5A1 ILE 150 HA 0.09 0.09 0.83 -0.75 4.18 4.43 1xr5A1 ILE 150 HB 0.06 -0.10 0.08 -0.04 1.89 1.89 1xr5A1 ILE 150 HG12 0.05 -0.01 0.02 -0.04 1.49 1.52 1xr5A1 ILE 150 HG13 0.04 0.06 -0.21 -0.04 1.21 1.07 1xr5A1 ILE 150 HG23 0.07 0.00 -0.21 -0.04 0.93 0.75 1xr5A1 ILE 150 HD13 0.04 -0.00 -0.05 -0.04 0.88 0.83 1xr5A1 ASP 151 H 0.06 0.05 0.16 -0.55 8.40 8.12 1xr5A1 ASP 151 HA 0.03 0.04 0.34 -0.75 4.63 4.28 1xr5A1 ASP 151 HB2 0.03 -0.10 -0.15 -0.04 2.71 2.45 1xr5A1 ASP 151 HB3 0.03 0.14 0.36 -0.04 2.70 3.19 1xr5A1 LEU 152 H 0.06 -0.13 -0.04 -0.55 8.37 7.71 1xr5A1 LEU 152 HA -0.02 0.15 0.32 -0.75 4.35 4.05 1xr5A1 LEU 152 HB2 0.11 -0.20 0.10 -0.04 1.64 1.62 1xr5A1 LEU 152 HB3 0.18 0.07 0.03 -0.04 1.64 1.87 1xr5A1 LEU 152 HG 0.26 0.03 -0.08 -0.04 1.64 1.82 1xr5A1 LEU 152 HD13 0.10 0.04 -0.40 -0.04 0.93 0.63 1xr5A1 LEU 152 HD23 0.11 0.01 -0.03 -0.04 0.89 0.94 1xr5A1 PRO 153 HA -0.12 0.18 0.57 -0.51 4.44 4.56 1xr5A1 PRO 153 HB2 -0.29 -0.01 -0.12 -0.04 2.28 1.81 1xr5A1 PRO 153 HB3 -0.29 0.04 0.02 -0.04 2.02 1.75 1xr5A1 PRO 153 HG2 -1.25 -0.07 -0.07 -0.04 2.03 0.59 1xr5A1 PRO 153 HG3 -0.88 0.07 -0.02 -0.04 2.03 1.17 1xr5A1 PRO 153 HD2 -0.55 0.04 0.15 -0.04 3.68 3.27 1xr5A1 PRO 153 HD3 -0.36 0.21 0.14 -0.04 3.65 3.60 1xr5A1 LEU 154 H -0.09 0.50 0.24 -0.55 8.37 8.47 1xr5A1 LEU 154 HA 0.08 0.14 0.78 -0.75 4.35 4.59 1xr5A1 LEU 154 HB2 0.10 0.06 0.12 -0.04 1.64 1.88 1xr5A1 LEU 154 HB3 0.19 -0.03 -0.31 -0.04 1.64 1.45 1xr5A1 LEU 154 HG -0.03 0.02 -0.17 -0.04 1.64 1.42 1xr5A1 LEU 154 HD13 0.03 0.01 -0.12 -0.04 0.93 0.80 1xr5A1 LEU 154 HD23 0.09 0.00 -0.28 -0.04 0.89 0.66 1xr5A1 VAL 155 H 0.14 0.37 0.22 -0.55 8.24 8.42 1xr5A1 VAL 155 HA 0.08 0.13 0.72 -0.75 4.13 4.31 1xr5A1 VAL 155 HB 0.19 -0.03 0.14 -0.04 2.12 2.38 1xr5A1 VAL 155 HG13 -0.16 0.02 -0.14 -0.04 0.97 0.66 1xr5A1 VAL 155 HG23 0.14 -0.03 -0.05 -0.04 0.95 0.98 1xr5A1 THR 156 H 0.12 0.45 0.11 -0.55 8.28 8.41 1xr5A1 THR 156 HA 0.12 0.25 0.86 -0.75 4.39 4.87 1xr5A1 THR 156 HB 0.22 -0.04 -0.13 -0.04 4.32 4.33 1xr5A1 THR 156 HG23 -0.18 0.01 -0.17 -0.04 1.22 0.84 1xr5A1 TYR 157 H 0.36 0.27 0.22 -0.55 8.29 8.59 1xr5A1 TYR 157 HA 0.11 0.05 0.68 -0.75 4.56 4.64 1xr5A1 TYR 157 HB2 0.02 -0.02 0.07 -0.04 3.06 3.10 1xr5A1 TYR 157 HB3 0.03 0.06 0.05 -0.04 2.98 3.08 1xr5A1 TYR 157 HD2 0.05 0.09 0.06 -0.04 7.15 7.30 1xr5A1 TYR 157 HE2 0.05 -0.02 0.00 -0.04 6.85 6.84 1xr5A1 ILE 158 H 0.19 0.18 0.15 -0.55 8.25 8.21 1xr5A1 ILE 158 HA -0.04 0.13 0.88 -0.75 4.18 4.40 1xr5A1 ILE 158 HB -0.03 0.01 -0.05 -0.04 1.89 1.79 1xr5A1 ILE 158 HG12 -0.07 0.19 -0.19 -0.04 1.49 1.38 1xr5A1 ILE 158 HG13 -0.04 0.03 -0.09 -0.04 1.21 1.08 1xr5A1 ILE 158 HG23 0.14 -0.02 0.05 -0.04 0.93 1.06 1xr5A1 ILE 158 HD13 -0.00 -0.05 -0.39 -0.04 0.88 0.39 1xr5A1 LYS 159 H -0.04 0.69 0.28 -0.55 8.42 8.78 1xr5A1 LYS 159 HA -0.02 -0.06 0.23 -0.75 4.32 3.72 1xr5A1 LYS 159 HB2 -0.05 -0.06 -0.15 -0.04 1.87 1.57 1xr5A1 LYS 159 HB3 -0.06 0.08 -0.04 -0.04 1.79 1.72 1xr5A1 LYS 159 HG2 -0.06 -0.03 -0.30 -0.04 1.46 1.03 1xr5A1 LYS 159 HG3 -0.05 0.00 -0.17 -0.04 1.46 1.20 1xr5A1 LYS 159 HD2 -0.05 -0.00 -0.11 -0.04 1.69 1.49 1xr5A1 LYS 159 HD3 -0.05 -0.02 -0.10 -0.04 1.68 1.47 1xr5A1 LYS 159 HE2 -0.06 0.03 -0.20 -0.04 2.99 2.72 1xr5A1 LYS 159 HE3 -0.06 -0.02 -0.11 -0.04 2.99 2.76 1xr5A1 ASP 160 H -0.03 0.11 0.15 -0.55 8.40 8.08 1xr5A1 ASP 160 HA -0.05 0.13 0.71 -0.75 4.63 4.66 1xr5A1 ASP 160 HB2 -0.01 0.11 0.10 -0.04 2.71 2.88 1xr5A1 ASP 160 HB3 -0.03 -0.03 0.20 -0.04 2.70 2.80 1xr5A1 GLU 161 H -0.10 0.26 0.22 -0.55 8.60 8.43 1xr5A1 GLU 161 HA -0.11 0.08 0.62 -0.75 4.29 4.12 1xr5A1 GLU 161 HB2 -0.09 0.05 -0.05 -0.04 2.09 1.96 1xr5A1 GLU 161 HB3 -0.07 0.08 -0.26 -0.04 1.99 1.69 1xr5A1 GLU 161 HG2 -0.07 -0.04 -0.60 -0.04 2.34 1.59 1xr5A1 GLU 161 HG3 -0.09 -0.01 -0.22 -0.04 2.34 1.99 1xr5A1 LEU 162 H -0.15 0.12 0.05 -0.55 8.37 7.85 1xr5A1 LEU 162 HA -0.33 0.14 0.25 -0.75 4.35 3.66 1xr5A1 LEU 162 HB2 -0.12 -0.06 -0.02 -0.04 1.64 1.40 1xr5A1 LEU 162 HB3 -0.18 0.02 -0.21 -0.04 1.64 1.23 1xr5A1 LEU 162 HG -0.15 0.16 -0.15 -0.04 1.64 1.46 1xr5A1 LEU 162 HD13 -0.94 -0.00 -0.29 -0.04 0.93 -0.35 1xr5A1 LEU 162 HD23 -0.09 -0.03 -0.03 -0.04 0.89 0.70 1xr5A1 ARG 163 H -0.17 0.95 0.27 -0.55 8.46 8.96 1xr5A1 ARG 163 HA -0.07 0.09 0.68 -0.75 4.34 4.29 1xr5A1 ARG 163 HB2 -0.08 0.07 -0.20 -0.04 1.90 1.65 1xr5A1 ARG 163 HB3 -0.06 -0.09 -0.16 -0.04 1.80 1.46 1xr5A1 ARG 163 HG2 -0.10 0.11 -0.47 -0.04 1.67 1.17 1xr5A1 ARG 163 HG3 -0.07 -0.03 -0.14 -0.04 1.67 1.38 1xr5A1 ARG 163 HD2 -0.07 -0.01 0.10 -0.04 3.22 3.20 1xr5A1 ARG 163 HD3 -0.07 0.02 -0.16 -0.04 3.22 2.97 1xr5A1 SER 164 H -0.03 0.13 0.08 -0.55 8.46 8.09 1xr5A1 SER 164 HA 0.01 0.05 0.46 -0.75 4.49 4.25 1xr5A1 SER 164 HB2 0.01 0.03 0.11 -0.04 3.95 4.05 1xr5A1 SER 164 HB3 -0.01 0.10 0.12 -0.04 3.93 4.10 1xr5A1 VAL 165 H 0.02 0.15 0.11 -0.55 8.24 7.97 1xr5A1 VAL 165 HA 0.02 0.15 0.24 -0.75 4.13 3.78 1xr5A1 VAL 165 HB 0.02 -0.02 0.02 -0.04 2.12 2.10 1xr5A1 VAL 165 HG13 0.03 0.03 0.00 -0.04 0.97 1.00 1xr5A1 VAL 165 HG23 0.05 0.02 0.04 -0.04 0.95 1.02 1xr5A1 ASP 166 H 0.01 0.04 -0.30 -0.55 8.40 7.59 1xr5A1 ASP 166 HA 0.00 0.12 0.44 -0.75 4.63 4.44 1xr5A1 ASP 166 HB2 -0.00 -0.06 0.04 -0.04 2.71 2.65 1xr5A1 ASP 166 HB3 0.00 0.08 -0.03 -0.04 2.70 2.71 1xr5A1 LYS 167 H -0.01 0.11 -0.13 -0.55 8.42 7.84 1xr5A1 LYS 167 HA -0.02 0.08 0.35 -0.75 4.32 3.97 1xr5A1 LYS 167 HB2 -0.03 -0.01 0.00 -0.04 1.87 1.79 1xr5A1 LYS 167 HB3 -0.04 0.02 -0.01 -0.04 1.79 1.72 1xr5A1 LYS 167 HG2 -0.03 0.08 -0.03 -0.04 1.46 1.44 1xr5A1 LYS 167 HG3 -0.02 -0.08 -0.01 -0.04 1.46 1.30 1xr5A1 LYS 167 HD2 -0.04 0.03 -0.02 -0.04 1.69 1.63 1xr5A1 LYS 167 HD3 -0.03 0.05 -0.01 -0.04 1.68 1.65 1xr5A1 LYS 167 HE2 -0.02 0.03 0.00 -0.04 2.99 2.97 1xr5A1 LYS 167 HE3 -0.02 -0.15 0.05 -0.04 2.99 2.83 1xr5A1 VAL 168 H -0.01 0.25 -0.77 -0.55 8.24 7.16 1xr5A1 VAL 168 HA -0.03 0.03 0.59 -0.75 4.13 3.96 1xr5A1 VAL 168 HB -0.00 0.11 0.06 -0.04 2.12 2.25 1xr5A1 VAL 168 HG13 -0.02 0.01 -0.14 -0.04 0.97 0.77 1xr5A1 VAL 168 HG23 -0.03 0.06 -0.32 -0.04 0.95 0.61 1xr5A1 ARG 169 H -0.00 0.39 0.10 -0.55 8.46 8.40 1xr5A1 ARG 169 HA 0.01 0.20 0.56 -0.75 4.34 4.35 1xr5A1 ARG 169 HB2 0.01 -0.07 0.10 -0.04 1.90 1.90 1xr5A1 ARG 169 HB3 0.01 0.13 0.21 -0.04 1.80 2.10 1xr5A1 ARG 169 HG2 0.00 0.09 0.38 -0.04 1.67 2.10 1xr5A1 ARG 169 HG3 0.01 -0.04 0.10 -0.04 1.67 1.70 1xr5A1 ARG 169 HD2 0.01 0.03 0.06 -0.04 3.22 3.29 1xr5A1 ARG 169 HD3 0.01 -0.15 -0.14 -0.04 3.22 2.90 1xr5A1 LEU 170 H -0.00 0.57 0.05 -0.55 8.37 8.45 1xr5A1 LEU 170 HA 0.01 0.09 0.34 -0.75 4.35 4.02 1xr5A1 LEU 170 HB2 -0.00 0.09 0.03 -0.04 1.64 1.71 1xr5A1 LEU 170 HB3 -0.00 0.01 0.06 -0.04 1.64 1.67 1xr5A1 LEU 170 HG 0.01 0.03 0.01 -0.04 1.64 1.64 1xr5A1 LEU 170 HD13 0.01 0.00 -0.01 -0.04 0.93 0.88 1xr5A1 LEU 170 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.80 1xr5A1 GLY 171 H -0.01 0.23 -1.15 -0.55 8.43 6.96 1xr5A1 GLY 171 HA2 -0.01 0.05 0.19 -0.51 4.01 3.73 1xr5A1 GLY 171 HA3 0.00 0.01 0.11 -0.51 4.01 3.62 1xr5A1 LYS 172 H -0.03 0.12 -0.36 -0.55 8.42 7.60 1xr5A1 LYS 172 HA -0.06 0.19 0.15 -0.75 4.32 3.85 1xr5A1 LYS 172 HB2 -0.04 -0.05 0.05 -0.04 1.87 1.79 1xr5A1 LYS 172 HB3 -0.05 -0.06 0.01 -0.04 1.79 1.65 1xr5A1 LYS 172 HG2 -0.02 0.09 -0.27 -0.04 1.46 1.22 1xr5A1 LYS 172 HG3 -0.02 -0.12 -0.10 -0.04 1.46 1.18 1xr5A1 LYS 172 HD2 -0.04 -0.06 -0.04 -0.04 1.69 1.50 1xr5A1 LYS 172 HD3 -0.03 0.15 -0.09 -0.04 1.68 1.66 1xr5A1 LYS 172 HE2 -0.01 -0.01 -0.07 -0.04 2.99 2.86 1xr5A1 LYS 172 HE3 -0.01 -0.07 -0.07 -0.04 2.99 2.79 1xr5A1 SER 173 H -0.05 0.06 -0.30 -0.55 8.46 7.62 1xr5A1 SER 173 HA -0.07 -0.12 0.38 -0.75 4.49 3.92 1xr5A1 SER 173 HB2 -0.06 0.12 -0.05 -0.04 3.95 3.91 1xr5A1 SER 173 HB3 -0.05 -0.24 0.12 -0.04 3.93 3.72 1xr5A1 ARG 174 H -0.09 -0.05 0.19 -0.55 8.46 7.96 1xr5A1 ARG 174 HA -0.17 0.28 0.46 -0.75 4.34 4.15 1xr5A1 ARG 174 HB2 -0.12 -0.01 0.12 -0.04 1.90 1.85 1xr5A1 ARG 174 HB3 -0.13 0.04 0.16 -0.04 1.80 1.83 1xr5A1 ARG 174 HG2 -0.08 -0.05 0.05 -0.04 1.67 1.55 1xr5A1 ARG 174 HG3 -0.08 -0.02 0.13 -0.04 1.67 1.65 1xr5A1 ARG 174 HD2 -0.07 -0.02 -0.08 -0.04 3.22 3.00 1xr5A1 ARG 174 HD3 -0.07 0.01 -0.06 -0.04 3.22 3.06 1xr5A1 LEU 175 H -0.19 0.16 0.23 -0.55 8.37 8.01 1xr5A1 LEU 175 HA -0.12 0.06 0.85 -0.75 4.35 4.39 1xr5A1 LEU 175 HB2 -0.28 -0.08 0.06 -0.04 1.64 1.30 1xr5A1 LEU 175 HB3 -0.22 0.11 -0.10 -0.04 1.64 1.39 1xr5A1 LEU 175 HG -0.41 0.02 -0.05 -0.04 1.64 1.16 1xr5A1 LEU 175 HD13 -0.88 -0.01 -0.05 -0.04 0.93 -0.05 1xr5A1 LEU 175 HD23 -0.52 -0.02 -0.13 -0.04 0.89 0.18 1xr5A1 ILE 176 H 0.00 0.24 0.06 -0.55 8.25 8.01 1xr5A1 ILE 176 HA -0.02 0.30 0.88 -0.75 4.18 4.59 1xr5A1 ILE 176 HB -0.01 0.08 0.11 -0.04 1.89 2.03 1xr5A1 ILE 176 HG12 0.10 -0.06 0.10 -0.04 1.49 1.60 1xr5A1 ILE 176 HG13 0.05 -0.01 -0.10 -0.04 1.21 1.12 1xr5A1 ILE 176 HG23 -0.04 -0.01 -0.09 -0.04 0.93 0.75 1xr5A1 ILE 176 HD13 -0.23 -0.01 -0.01 -0.04 0.88 0.60 1xr5A1 GLU 177 H 0.02 0.40 -0.10 -0.55 8.60 8.37 1xr5A1 GLU 177 HA 0.11 0.13 0.60 -0.75 4.29 4.37 1xr5A1 GLU 177 HB2 0.17 0.02 -0.10 -0.04 2.09 2.13 1xr5A1 GLU 177 HB3 -0.02 0.04 -0.13 -0.04 1.99 1.83 1xr5A1 GLU 177 HG2 -0.01 0.07 0.01 -0.04 2.34 2.37 1xr5A1 GLU 177 HG3 0.06 -0.19 -0.00 -0.04 2.34 2.16 1xr5A1 ALA 178 H 0.19 0.63 0.11 -0.55 8.40 8.78 1xr5A1 ALA 178 HA 0.09 0.19 0.27 -0.75 4.34 4.14 1xr5A1 ALA 178 HB3 0.16 -0.01 0.03 -0.04 1.41 1.55 1xr5A1 SER 179 H 0.09 0.25 0.17 -0.55 8.46 8.42 1xr5A1 SER 179 HA 0.10 0.11 0.36 -0.75 4.49 4.30 1xr5A1 SER 179 HB2 0.09 0.02 0.15 -0.04 3.95 4.16 1xr5A1 SER 179 HB3 0.08 0.00 0.03 -0.04 3.93 4.00 1xr5A1 SER 180 H 0.11 0.20 0.20 -0.55 8.46 8.43 1xr5A1 SER 180 HA 0.18 0.19 0.72 -0.75 4.49 4.83 1xr5A1 SER 180 HB2 0.18 0.17 0.22 -0.04 3.95 4.47 1xr5A1 SER 180 HB3 0.13 -0.17 0.18 -0.04 3.93 4.03 1xr5A1 LEU 181 H 0.24 0.44 0.31 -0.55 8.37 8.82 1xr5A1 LEU 181 HA 0.05 0.07 0.37 -0.75 4.35 4.09 1xr5A1 LEU 181 HB2 -0.06 0.06 0.21 -0.04 1.64 1.80 1xr5A1 LEU 181 HB3 -0.02 -0.04 0.12 -0.04 1.64 1.66 1xr5A1 LEU 181 HG -0.07 -0.02 -0.18 -0.04 1.64 1.33 1xr5A1 LEU 181 HD13 -0.05 -0.01 0.01 -0.04 0.93 0.84 1xr5A1 LEU 181 HD23 -0.25 0.00 -0.05 -0.04 0.89 0.56 1xr5A1 ASN 182 H 0.27 0.17 -0.12 -0.55 8.53 8.30 1xr5A1 ASN 182 HA 0.12 0.05 0.38 -0.75 4.76 4.55 1xr5A1 ASN 182 HB2 0.17 -0.07 0.12 -0.04 2.88 3.06 1xr5A1 ASN 182 HB3 0.13 0.10 0.03 -0.04 2.79 3.02 1xr5A1 ASN 182 HD21 0.18 0.10 0.25 -0.04 7.03 7.52 1xr5A1 ASN 182 HD22 0.14 0.13 0.07 -0.04 7.74 8.04 1xr5A1 ASP 183 H 0.12 0.18 -0.27 -0.55 8.40 7.88 1xr5A1 ASP 183 HA 0.08 0.03 0.50 -0.75 4.63 4.48 1xr5A1 ASP 183 HB2 0.09 0.05 0.17 -0.04 2.71 2.98 1xr5A1 ASP 183 HB3 0.08 0.02 -0.02 -0.04 2.70 2.74 1xr5A1 SER 184 H 0.08 0.59 -0.11 -0.55 8.46 8.48 1xr5A1 SER 184 HA 0.10 -0.06 0.47 -0.75 4.49 4.24 1xr5A1 SER 184 HB2 0.06 -0.07 0.05 -0.04 3.95 3.96 1xr5A1 SER 184 HB3 0.07 0.10 -0.01 -0.04 3.93 4.05 1xr5A1 VAL 185 H 0.05 0.67 -0.12 -0.55 8.24 8.28 1xr5A1 VAL 185 HA 0.02 0.11 0.48 -0.75 4.13 3.99 1xr5A1 VAL 185 HB -0.01 -0.06 -0.07 -0.04 2.12 1.95 1xr5A1 VAL 185 HG13 -0.02 0.09 -0.03 -0.04 0.97 0.97 1xr5A1 VAL 185 HG23 0.04 0.03 -0.12 -0.04 0.95 0.86 1xr5A1 ASN 186 H 0.06 0.38 -0.28 -0.55 8.53 8.15 1xr5A1 ASN 186 HA 0.04 0.03 0.26 -0.75 4.76 4.35 1xr5A1 ASN 186 HB2 0.06 0.07 0.11 -0.04 2.88 3.08 1xr5A1 ASN 186 HB3 0.07 0.05 0.25 -0.04 2.79 3.12 1xr5A1 ASN 186 HD21 0.04 -0.01 -0.08 -0.04 7.03 6.94 1xr5A1 ASN 186 HD22 0.04 0.00 0.02 -0.04 7.74 7.76 1xr5A1 MET 187 H 0.08 0.47 -0.09 -0.55 8.47 8.37 1xr5A1 MET 187 HA 0.04 0.13 0.63 -0.75 4.52 4.57 1xr5A1 MET 187 HB2 0.10 -0.01 0.07 -0.04 2.15 2.27 1xr5A1 MET 187 HB3 0.09 0.05 0.05 -0.04 2.03 2.17 1xr5A1 MET 187 HG2 0.15 0.16 0.03 -0.04 2.63 2.93 1xr5A1 MET 187 HG3 0.23 -0.01 -0.26 -0.04 2.56 2.47 1xr5A1 MET 187 HE3 0.18 -0.01 -0.05 -0.04 2.10 2.18 1xr5A1 ARG 188 H 0.07 0.36 -0.33 -0.55 8.46 8.02 1xr5A1 ARG 188 HA -0.05 0.02 0.56 -0.75 4.34 4.12 1xr5A1 ARG 188 HB2 0.11 0.38 0.25 -0.04 1.90 2.60 1xr5A1 ARG 188 HB3 0.04 0.07 0.05 -0.04 1.80 1.92 1xr5A1 ARG 188 HG2 0.04 -0.07 0.08 -0.04 1.67 1.68 1xr5A1 ARG 188 HG3 0.20 -0.08 0.07 -0.04 1.67 1.81 1xr5A1 ARG 188 HD2 0.05 0.01 -0.03 -0.04 3.22 3.21 1xr5A1 ARG 188 HD3 0.01 0.20 0.03 -0.04 3.22 3.42 1xr5A1 MET 189 H 0.01 0.22 -0.72 -0.55 8.47 7.42 1xr5A1 MET 189 HA -0.01 -0.00 0.52 -0.75 4.52 4.28 1xr5A1 MET 189 HB2 0.02 0.33 0.01 -0.04 2.15 2.47 1xr5A1 MET 189 HB3 0.02 0.26 0.08 -0.04 2.03 2.35 1xr5A1 MET 189 HG2 0.02 0.09 0.01 -0.04 2.63 2.72 1xr5A1 MET 189 HG3 0.01 -0.17 -0.37 -0.04 2.56 1.99 1xr5A1 MET 189 HE3 0.03 0.02 -0.04 -0.04 2.10 2.07 1xr5A1 LYS 190 H -0.02 0.03 -0.21 -0.55 8.42 7.67 1xr5A1 LYS 190 HA 0.04 0.13 0.94 -0.75 4.32 4.67 1xr5A1 LYS 190 HB2 0.07 0.08 0.14 -0.04 1.87 2.12 1xr5A1 LYS 190 HB3 0.04 0.06 0.02 -0.04 1.79 1.87 1xr5A1 LYS 190 HG2 0.03 -0.04 0.20 -0.04 1.46 1.61 1xr5A1 LYS 190 HG3 0.05 -0.04 -0.01 -0.04 1.46 1.42 1xr5A1 LYS 190 HD2 0.04 0.07 -0.03 -0.04 1.69 1.72 1xr5A1 LYS 190 HD3 0.04 -0.08 -0.10 -0.04 1.68 1.50 1xr5A1 LYS 190 HE2 0.04 0.04 0.01 -0.04 2.99 3.03 1xr5A1 LYS 190 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.93 1xr5A1 LEU 191 H -0.12 0.39 0.08 -0.55 8.37 8.18 1xr5A1 LEU 191 HA -0.03 0.23 0.63 -0.75 4.35 4.43 1xr5A1 LEU 191 HB2 -0.38 0.10 0.10 -0.04 1.64 1.42 1xr5A1 LEU 191 HB3 -0.27 -0.04 0.16 -0.04 1.64 1.44 1xr5A1 LEU 191 HG 0.02 -0.06 -0.20 -0.04 1.64 1.35 1xr5A1 LEU 191 HD13 0.22 -0.01 -0.07 -0.04 0.93 1.03 1xr5A1 LEU 191 HD23 -0.04 0.06 -0.12 -0.04 0.89 0.75 1xr5A1 GLY 192 H -0.11 0.10 -0.30 -0.55 8.43 7.57 1xr5A1 GLY 192 HA2 -0.35 0.09 0.40 -0.51 4.01 3.63 1xr5A1 GLY 192 HA3 -0.10 0.16 0.20 -0.51 4.01 3.76 1xr5A1 ASN 193 H 0.07 0.18 -0.31 -0.55 8.53 7.92 1xr5A1 ASN 193 HA 0.08 0.09 0.57 -0.75 4.76 4.74 1xr5A1 ASN 193 HB2 0.15 0.14 -0.04 -0.04 2.88 3.10 1xr5A1 ASN 193 HB3 0.15 0.14 -0.01 -0.04 2.79 3.02 1xr5A1 ASN 193 HD21 0.03 -0.03 -0.05 -0.04 7.03 6.94 1xr5A1 ASN 193 HD22 0.06 0.03 0.04 -0.04 7.74 7.83 1xr5A1 LEU 194 H 0.06 0.02 -0.42 -0.55 8.37 7.49 1xr5A1 LEU 194 HA 0.10 0.15 0.51 -0.75 4.35 4.36 1xr5A1 LEU 194 HB2 -0.91 0.03 0.05 -0.04 1.64 0.77 1xr5A1 LEU 194 HB3 -0.34 0.13 0.11 -0.04 1.64 1.50 1xr5A1 LEU 194 HG -0.45 -0.02 -0.02 -0.04 1.64 1.11 1xr5A1 LEU 194 HD13 -0.16 -0.01 -0.23 -0.04 0.93 0.48 1xr5A1 LEU 194 HD23 -0.15 0.01 0.00 -0.04 0.89 0.72 1xr5A1 TYR 195 H -0.12 0.40 -0.20 -0.55 8.29 7.82 1xr5A1 TYR 195 HA -0.05 0.03 0.41 -0.75 4.56 4.19 1xr5A1 TYR 195 HB2 -0.02 0.12 0.04 -0.04 3.06 3.16 1xr5A1 TYR 195 HB3 0.04 -0.02 -0.02 -0.04 2.98 2.94 1xr5A1 TYR 195 HD2 -0.17 -0.00 -0.09 -0.04 7.15 6.85 1xr5A1 TYR 195 HE2 -0.24 -0.02 -0.07 -0.04 6.85 6.47 1xr5A1 LYS 196 H 0.14 0.31 -0.31 -0.55 8.42 8.01 1xr5A1 LYS 196 HA 0.11 0.02 0.22 -0.75 4.32 3.92 1xr5A1 LYS 196 HB2 0.07 0.05 0.08 -0.04 1.87 2.02 1xr5A1 LYS 196 HB3 0.10 0.11 0.14 -0.04 1.79 2.10 1xr5A1 LYS 196 HG2 0.07 0.00 0.00 -0.04 1.46 1.49 1xr5A1 LYS 196 HG3 0.05 -0.05 -0.03 -0.04 1.46 1.39 1xr5A1 LYS 196 HD2 0.05 0.01 -0.00 -0.04 1.69 1.70 1xr5A1 LYS 196 HD3 0.06 -0.07 -0.01 -0.04 1.68 1.62 1xr5A1 LYS 196 HE2 0.10 0.08 -0.33 -0.04 2.99 2.79 1xr5A1 LYS 196 HE3 0.06 0.00 -0.10 -0.04 2.99 2.91 1xr5A1 ALA 197 H 0.20 0.39 -0.38 -0.55 8.40 8.07 1xr5A1 ALA 197 HA 0.12 0.06 0.31 -0.75 4.34 4.07 1xr5A1 ALA 197 HB3 0.20 0.04 0.04 -0.04 1.41 1.66 1xr5A1 PHE 198 H 0.47 0.29 -0.28 -0.55 8.34 8.27 1xr5A1 PHE 198 HA -0.01 0.08 0.35 -0.75 4.62 4.29 1xr5A1 PHE 198 HB2 0.00 0.04 0.12 -0.04 3.15 3.27 1xr5A1 PHE 198 HB3 -0.15 -0.06 -0.07 -0.04 3.06 2.74 1xr5A1 PHE 198 HD2 -0.03 -0.02 -0.00 -0.04 7.28 7.19 1xr5A1 PHE 198 HE2 0.04 0.01 -0.02 -0.04 7.38 7.37 1xr5A1 PHE 198 HZ 0.08 0.01 -0.01 -0.04 7.32 7.36 1xr5A1 HIS 199 H 0.30 0.38 -0.31 -0.55 8.41 8.23 1xr5A1 HIS 199 HA 0.01 0.19 0.53 -0.75 4.63 4.59 1xr5A1 HIS 199 HB2 0.06 0.08 0.13 -0.04 3.26 3.49 1xr5A1 HIS 199 HB3 0.02 -0.02 0.06 -0.04 3.20 3.22 1xr5A1 HIS 199 HD2 -0.01 -0.03 0.03 -0.04 6.97 6.91 1xr5A1 HIS 199 HE1 -0.15 -0.15 -0.05 -0.04 7.75 7.35 1xr5A1 GLN 200 H 0.12 0.30 -0.22 -0.55 8.47 8.12 1xr5A1 GLN 200 HA 0.05 0.08 0.68 -0.75 4.36 4.42 1xr5A1 GLN 200 HB2 0.06 0.09 0.08 -0.04 2.15 2.34 1xr5A1 GLN 200 HB3 0.04 -0.07 0.09 -0.04 2.02 2.04 1xr5A1 GLN 200 HG2 0.05 -0.07 0.01 -0.04 2.40 2.35 1xr5A1 GLN 200 HG3 0.09 0.07 0.05 -0.04 2.39 2.55 1xr5A1 GLN 200 HE21 0.04 -0.04 -0.01 -0.04 6.97 6.92 1xr5A1 GLN 200 HE22 0.04 -0.07 -0.11 -0.04 7.69 7.50 1xr5A1 ASN 201 H -0.01 0.18 -0.47 -0.55 8.53 7.69 1xr5A1 ASN 201 HA -0.01 0.18 0.82 -0.75 4.76 4.99 1xr5A1 ASN 201 HB2 -0.10 0.10 0.12 -0.04 2.88 2.96 1xr5A1 ASN 201 HB3 -0.06 -0.17 0.09 -0.04 2.79 2.60 1xr5A1 ASN 201 HD21 0.01 0.00 -0.04 -0.04 7.03 6.96 1xr5A1 ASN 201 HD22 -0.01 -0.09 -0.03 -0.04 7.74 7.57 1xr5A1 PRO 202 HA -0.13 0.08 0.49 -0.51 4.44 4.38 1xr5A1 PRO 202 HB2 -0.66 -0.10 0.02 -0.04 2.28 1.50 1xr5A1 PRO 202 HB3 -0.28 0.15 -0.10 -0.04 2.02 1.74 1xr5A1 PRO 202 HG2 -0.14 -0.08 0.08 -0.04 2.03 1.85 1xr5A1 PRO 202 HG3 -0.17 0.10 0.04 -0.04 2.03 1.96 1xr5A1 PRO 202 HD2 -0.02 0.14 -0.24 -0.04 3.68 3.52 1xr5A1 PRO 202 HD3 -0.06 0.25 -0.42 -0.04 3.65 3.38 1xr5A1 GLY 203 H -0.01 0.17 0.40 -0.55 8.43 8.45 1xr5A1 GLY 203 HA2 0.28 0.08 0.18 -0.51 4.01 4.03 1xr5A1 GLY 203 HA3 0.11 0.03 0.61 -0.51 4.01 4.25 1xr5A1 VAL 204 H 0.07 0.23 0.17 -0.55 8.24 8.15 1xr5A1 VAL 204 HA 0.06 0.29 0.47 -0.75 4.13 4.20 1xr5A1 VAL 204 HB 0.05 -0.02 0.12 -0.04 2.12 2.23 1xr5A1 VAL 204 HG13 0.05 0.02 -0.01 -0.04 0.97 0.99 1xr5A1 VAL 204 HG23 0.03 0.01 -0.12 -0.04 0.95 0.83 1xr5A1 LEU 205 H 0.02 0.00 -0.24 -0.55 8.37 7.60 1xr5A1 LEU 205 HA 0.02 0.22 0.78 -0.75 4.35 4.62 1xr5A1 LEU 205 HB2 -0.01 -0.06 0.06 -0.04 1.64 1.60 1xr5A1 LEU 205 HB3 -0.05 0.07 -0.07 -0.04 1.64 1.55 1xr5A1 LEU 205 HG 0.00 -0.03 -0.02 -0.04 1.64 1.55 1xr5A1 LEU 205 HD13 -0.02 0.01 -0.07 -0.04 0.93 0.81 1xr5A1 LEU 205 HD23 -0.01 0.03 0.06 -0.04 0.89 0.93 1xr5A1 THR 206 H -0.10 0.11 0.00 -0.55 8.28 7.74 1xr5A1 THR 206 HA -0.27 0.12 0.57 -0.75 4.39 4.06 1xr5A1 THR 206 HB -1.08 -0.07 0.06 -0.04 4.32 3.18 1xr5A1 THR 206 HG23 -0.44 0.00 0.02 -0.04 1.22 0.76 1xr5A1 GLY 207 H 0.04 0.02 -0.52 -0.55 8.43 7.43 1xr5A1 GLY 207 HA2 0.08 0.31 0.30 -0.51 4.01 4.19 1xr5A1 GLY 207 HA3 0.12 -0.01 0.37 -0.51 4.01 3.98 1xr5A1 SER 208 H 0.01 0.34 0.09 -0.55 8.46 8.36 1xr5A1 SER 208 HA 0.08 0.29 1.05 -0.75 4.49 5.15 1xr5A1 SER 208 HB2 -0.15 0.04 -0.20 -0.04 3.95 3.60 1xr5A1 SER 208 HB3 -0.06 0.09 -0.13 -0.04 3.93 3.78 1xr5A1 ALA 209 H 0.01 0.25 0.25 -0.55 8.40 8.36 1xr5A1 ALA 209 HA -0.12 0.25 0.72 -0.75 4.34 4.43 1xr5A1 ALA 209 HB3 0.54 -0.02 -0.18 -0.04 1.41 1.71 1xr5A1 VAL 210 H -0.42 -0.02 0.11 -0.55 8.24 7.36 1xr5A1 VAL 210 HA -1.71 -0.11 0.35 -0.75 4.13 1.90 1xr5A1 VAL 210 HB -0.50 0.02 -0.11 -0.04 2.12 1.49 1xr5A1 VAL 210 HG13 -0.66 -0.05 -0.07 -0.04 0.97 0.14 1xr5A1 VAL 210 HG23 -0.22 0.03 -0.05 -0.04 0.95 0.67 1xr5A1 GLY 211 H -0.01 -0.04 0.17 -0.55 8.43 8.00 1xr5A1 GLY 211 HA2 0.05 -0.10 0.37 -0.51 4.01 3.82 1xr5A1 GLY 211 HA3 -0.09 0.12 0.50 -0.51 4.01 4.03 1xr5A1 CYS 212 H 0.10 0.07 0.13 -0.55 8.50 8.25 1xr5A1 CYS 212 HA -0.02 0.13 0.59 -0.75 4.58 4.52 1xr5A1 CYS 212 HB2 -0.27 -0.02 -0.03 -0.04 2.97 2.62 1xr5A1 CYS 212 HB3 -0.27 0.27 -0.33 -0.04 2.97 2.60 1xr5A1 ASP 213 H 0.05 0.22 0.11 -0.55 8.40 8.23 1xr5A1 ASP 213 HA 0.02 0.12 0.63 -0.75 4.63 4.65 1xr5A1 ASP 213 HB2 0.04 0.08 0.15 -0.04 2.71 2.93 1xr5A1 ASP 213 HB3 0.07 -0.06 0.20 -0.04 2.70 2.87 1xr5A1 PRO 214 HA 0.25 0.04 0.38 -0.51 4.44 4.61 1xr5A1 PRO 214 HB2 -0.76 0.05 0.01 -0.04 2.28 1.54 1xr5A1 PRO 214 HB3 -1.52 0.06 0.03 -0.04 2.02 0.55 1xr5A1 PRO 214 HG2 -0.37 0.04 0.10 -0.04 2.03 1.76 1xr5A1 PRO 214 HG3 -0.18 0.09 0.07 -0.04 2.03 1.97 1xr5A1 PRO 214 HD2 -0.14 0.02 0.25 -0.04 3.68 3.77 1xr5A1 PRO 214 HD3 -0.05 0.29 0.43 -0.04 3.65 4.28 1xr5A1 ASP 215 H -0.07 0.10 -0.09 -0.55 8.40 7.79 1xr5A1 ASP 215 HA 0.25 0.09 0.44 -0.75 4.63 4.66 1xr5A1 ASP 215 HB2 0.12 -0.11 0.05 -0.04 2.71 2.73 1xr5A1 ASP 215 HB3 0.32 0.09 -0.04 -0.04 2.70 3.03 1xr5A1 VAL 216 H 0.16 0.08 -0.31 -0.55 8.24 7.62 1xr5A1 VAL 216 HA 0.23 0.20 0.74 -0.75 4.13 4.54 1xr5A1 VAL 216 HB -0.26 0.06 0.01 -0.04 2.12 1.89 1xr5A1 VAL 216 HG13 -0.15 -0.01 -0.01 -0.04 0.97 0.76 1xr5A1 VAL 216 HG23 0.14 0.00 -0.14 -0.04 0.95 0.91 1xr5A1 PHE 217 H 0.43 0.48 0.07 -0.55 8.34 8.77 1xr5A1 PHE 217 HA 0.24 0.08 0.13 -0.75 4.62 4.30 1xr5A1 PHE 217 HB2 0.23 -0.00 0.01 -0.04 3.15 3.35 1xr5A1 PHE 217 HB3 0.44 -0.03 -0.10 -0.04 3.06 3.32 1xr5A1 PHE 217 HD2 0.37 -0.01 -0.14 -0.04 7.28 7.45 1xr5A1 PHE 217 HE2 0.19 0.03 -0.15 -0.04 7.38 7.42 1xr5A1 PHE 217 HZ 0.10 -0.03 -0.25 -0.04 7.32 7.10 1xr5A1 TRP 218 H 0.74 0.51 -0.27 -0.55 7.97 8.40 1xr5A1 TRP 218 HA 0.17 -0.05 0.40 -0.75 4.62 4.39 1xr5A1 TRP 218 HB2 0.17 0.37 -0.01 -0.04 3.23 3.72 1xr5A1 TRP 218 HB3 0.16 0.02 -0.31 -0.04 3.23 3.06 1xr5A1 TRP 218 HD1 -0.31 0.11 -0.36 -0.04 7.22 6.62 1xr5A1 TRP 218 HE1 -0.96 0.29 -0.21 -0.04 10.20 9.28 1xr5A1 TRP 218 HE3 0.29 -0.08 -0.17 -0.04 7.59 7.59 1xr5A1 TRP 218 HZ2 -0.14 0.23 -0.03 -0.04 7.44 7.46 1xr5A1 TRP 218 HZ3 0.47 -0.02 -0.17 -0.04 7.13 7.37 1xr5A1 TRP 218 HH2 0.16 -0.12 -0.31 -0.04 7.19 6.88 1xr5A1 SER 219 H 0.44 0.39 -0.29 -0.55 8.46 8.46 1xr5A1 SER 219 HA 0.14 0.03 0.48 -0.75 4.49 4.39 1xr5A1 SER 219 HB2 0.24 0.06 0.32 -0.04 3.95 4.54 1xr5A1 SER 219 HB3 0.14 -0.09 0.35 -0.04 3.93 4.30 1xr5A1 VAL 220 H -0.07 0.26 -0.27 -0.55 8.24 7.62 1xr5A1 VAL 220 HA -0.04 0.00 0.46 -0.75 4.13 3.79 1xr5A1 VAL 220 HB 0.05 0.09 0.12 -0.04 2.12 2.34 1xr5A1 VAL 220 HG13 0.05 0.10 -0.30 -0.04 0.97 0.78 1xr5A1 VAL 220 HG23 0.00 -0.02 -0.12 -0.04 0.95 0.78 1xr5A1 ILE 221 H -0.31 0.42 0.13 -0.55 8.25 7.94 1xr5A1 ILE 221 HA -0.28 0.03 0.54 -0.75 4.18 3.72 1xr5A1 ILE 221 HB -0.26 0.15 0.15 -0.04 1.89 1.89 1xr5A1 ILE 221 HG12 -0.52 -0.06 -0.08 -0.04 1.49 0.80 1xr5A1 ILE 221 HG13 -1.06 0.23 0.01 -0.04 1.21 0.35 1xr5A1 ILE 221 HG23 -0.17 -0.02 -0.19 -0.04 0.93 0.51 1xr5A1 ILE 221 HD13 -0.38 -0.03 -0.14 -0.04 0.88 0.29 1xr5A1 PRO 222 HA -0.32 0.11 0.36 -0.51 4.44 4.08 1xr5A1 PRO 222 HB2 -0.48 0.05 -0.14 -0.04 2.28 1.67 1xr5A1 PRO 222 HB3 -1.33 0.01 0.01 -0.04 2.02 0.67 1xr5A1 PRO 222 HG2 -0.47 0.07 -0.02 -0.04 2.03 1.57 1xr5A1 PRO 222 HG3 -1.25 0.01 -0.00 -0.04 2.03 0.74 1xr5A1 PRO 222 HD2 -0.22 -0.01 0.05 -0.04 3.68 3.45 1xr5A1 PRO 222 HD3 -0.27 0.28 0.26 -0.04 3.65 3.88 1xr5A1 CYS 223 H -0.14 0.15 -0.49 -0.55 8.50 7.47 1xr5A1 CYS 223 HA -0.07 0.07 0.56 -0.75 4.58 4.39 1xr5A1 CYS 223 HB2 -0.05 0.17 0.04 -0.04 2.97 3.10 1xr5A1 CYS 223 HB3 -0.03 -0.04 -0.00 -0.04 2.97 2.85 1xr5A1 LEU 224 H -0.06 0.33 -0.26 -0.55 8.37 7.83 1xr5A1 LEU 224 HA -0.00 0.06 0.53 -0.75 4.35 4.19 1xr5A1 LEU 224 HB2 -0.05 0.14 0.20 -0.04 1.64 1.88 1xr5A1 LEU 224 HB3 0.00 -0.06 -0.08 -0.04 1.64 1.46 1xr5A1 LEU 224 HG 0.03 -0.06 0.04 -0.04 1.64 1.61 1xr5A1 LEU 224 HD13 0.01 0.06 -0.07 -0.04 0.93 0.88 1xr5A1 LEU 224 HD23 0.07 -0.02 -0.01 -0.04 0.89 0.89 1xr5A1 MET 225 H 0.02 0.57 -0.05 -0.55 8.47 8.46 1xr5A1 MET 225 HA 0.02 0.10 0.46 -0.75 4.52 4.34 1xr5A1 MET 225 HB2 0.25 -0.01 0.07 -0.04 2.15 2.42 1xr5A1 MET 225 HB3 -0.03 -0.03 -0.06 -0.04 2.03 1.87 1xr5A1 MET 225 HG2 0.00 0.25 -0.04 -0.04 2.63 2.80 1xr5A1 MET 225 HG3 -0.08 -0.08 -0.16 -0.04 2.56 2.19 1xr5A1 MET 225 HE3 -0.06 0.01 -0.36 -0.04 2.10 1.65 1xr5A1 ASP 226 H 0.02 0.41 -0.44 -0.55 8.40 7.84 1xr5A1 ASP 226 HA 0.05 0.11 0.60 -0.75 4.63 4.64 1xr5A1 ASP 226 HB2 0.00 0.05 0.08 -0.04 2.71 2.80 1xr5A1 ASP 226 HB3 -0.00 -0.09 0.04 -0.04 2.70 2.60 1xr5A1 GLY 227 H 0.02 0.49 0.18 -0.55 8.43 8.57 1xr5A1 GLY 227 HA2 -0.02 -0.02 0.21 -0.51 4.01 3.67 1xr5A1 GLY 227 HA3 -0.00 -0.01 0.17 -0.51 4.01 3.65 1xr5A1 HIS 228 H 0.14 0.45 0.04 -0.55 8.41 8.50 1xr5A1 HIS 228 HA -0.08 0.09 0.64 -0.75 4.63 4.53 1xr5A1 HIS 228 HB2 -0.03 0.27 0.09 -0.04 3.26 3.55 1xr5A1 HIS 228 HB3 -0.08 -0.17 0.23 -0.04 3.20 3.13 1xr5A1 HIS 228 HD2 -0.05 0.22 -0.23 -0.04 6.97 6.86 1xr5A1 HIS 228 HE1 -0.09 -0.03 0.03 -0.04 7.75 7.60 1xr5A1 LEU 229 H 0.00 0.16 0.22 -0.55 8.37 8.20 1xr5A1 LEU 229 HA -0.20 0.33 0.97 -0.75 4.35 4.70 1xr5A1 LEU 229 HB2 -0.31 -0.01 -0.17 -0.04 1.64 1.11 1xr5A1 LEU 229 HB3 -0.39 -0.14 -0.24 -0.04 1.64 0.84 1xr5A1 LEU 229 HG -0.60 0.14 -0.20 -0.04 1.64 0.93 1xr5A1 LEU 229 HD13 -1.45 -0.05 -0.26 -0.04 0.93 -0.87 1xr5A1 LEU 229 HD23 -0.66 0.04 0.01 -0.04 0.89 0.23 1xr5A1 MET 230 H -0.24 0.67 0.39 -0.55 8.47 8.75 1xr5A1 MET 230 HA -0.28 0.06 0.72 -0.75 4.52 4.27 1xr5A1 MET 230 HB2 -0.10 0.00 -0.07 -0.04 2.15 1.94 1xr5A1 MET 230 HB3 -0.47 -0.01 -0.03 -0.04 2.03 1.48 1xr5A1 MET 230 HG2 -0.08 0.09 0.09 -0.04 2.63 2.70 1xr5A1 MET 230 HG3 -0.04 -0.06 -0.45 -0.04 2.56 1.98 1xr5A1 MET 230 HE3 0.10 -0.01 -0.24 -0.04 2.10 1.91 1xr5A1 ALA 231 H -0.56 0.26 0.21 -0.55 8.40 7.76 1xr5A1 ALA 231 HA -0.35 0.11 0.48 -0.75 4.34 3.83 1xr5A1 ALA 231 HB3 -0.20 0.05 0.15 -0.04 1.41 1.36 1xr5A1 PHE 232 H 0.00 0.34 0.24 -0.55 8.34 8.37 1xr5A1 PHE 232 HA 0.00 0.33 0.89 -0.75 4.62 5.09 1xr5A1 PHE 232 HB2 -0.03 -0.02 -0.08 -0.04 3.15 2.99 1xr5A1 PHE 232 HB3 -0.14 -0.03 0.07 -0.04 3.06 2.92 1xr5A1 PHE 232 HD2 0.09 0.05 -0.19 -0.04 7.28 7.18 1xr5A1 PHE 232 HE2 -0.01 -0.02 -0.17 -0.04 7.38 7.13 1xr5A1 PHE 232 HZ -0.03 -0.04 -0.14 -0.04 7.32 7.08 1xr5A1 ASP 233 H 0.10 0.64 0.25 -0.55 8.40 8.85 1xr5A1 ASP 233 HA 0.16 0.06 0.31 -0.75 4.63 4.41 1xr5A1 ASP 233 HB2 0.04 -0.06 -0.31 -0.04 2.71 2.34 1xr5A1 ASP 233 HB3 0.03 0.14 -0.22 -0.04 2.70 2.61 1xr5A1 TYR 234 H 0.32 0.05 0.10 -0.55 8.29 8.21 1xr5A1 TYR 234 HA 0.07 0.34 1.15 -0.75 4.56 5.36 1xr5A1 TYR 234 HB2 0.17 -0.20 -0.09 -0.04 3.06 2.90 1xr5A1 TYR 234 HB3 0.14 0.19 -0.08 -0.04 2.98 3.19 1xr5A1 TYR 234 HD2 0.04 -0.06 -0.16 -0.04 7.15 6.93 1xr5A1 TYR 234 HE2 -0.04 0.10 -0.11 -0.04 6.85 6.76 1xr5A1 SER 235 H 0.15 0.58 0.21 -0.55 8.46 8.86 1xr5A1 SER 235 HA 0.07 0.05 0.84 -0.75 4.49 4.69 1xr5A1 SER 235 HB2 0.03 -0.02 0.05 -0.04 3.95 3.97 1xr5A1 SER 235 HB3 0.04 0.01 0.05 -0.04 3.93 3.99 1xr5A1 ASN 236 H 0.03 0.11 0.08 -0.55 8.53 8.21 1xr5A1 ASN 236 HA -0.01 -0.07 0.33 -0.75 4.76 4.26 1xr5A1 ASN 236 HB2 -0.01 0.19 0.04 -0.04 2.88 3.06 1xr5A1 ASN 236 HB3 -0.07 0.02 0.19 -0.04 2.79 2.88 1xr5A1 ASN 236 HD21 -0.05 0.02 -0.03 -0.04 7.03 6.93 1xr5A1 ASN 236 HD22 -0.02 0.07 -0.10 -0.04 7.74 7.65 1xr5A1 PHE 237 H 0.16 0.06 -0.17 -0.55 8.34 7.84 1xr5A1 PHE 237 HA -0.12 0.17 0.33 -0.75 4.62 4.24 1xr5A1 PHE 237 HB2 -0.17 -0.00 0.02 -0.04 3.15 2.95 1xr5A1 PHE 237 HB3 -0.12 -0.13 0.11 -0.04 3.06 2.88 1xr5A1 PHE 237 HD2 -0.76 -0.04 -0.10 -0.04 7.28 6.34 1xr5A1 PHE 237 HE2 -0.51 -0.02 -0.12 -0.04 7.38 6.69 1xr5A1 PHE 237 HZ -0.35 0.07 -0.13 -0.04 7.32 6.87 1xr5A1 ASP 238 H 0.08 0.02 -0.04 -0.55 8.40 7.91 1xr5A1 ASP 238 HA -0.16 0.03 0.26 -0.75 4.63 4.00 1xr5A1 ASP 238 HB2 -0.03 -0.06 0.13 -0.04 2.71 2.71 1xr5A1 ASP 238 HB3 0.00 0.37 0.06 -0.04 2.70 3.08 1xr5A1 ALA 239 H -0.11 -0.01 -0.21 -0.55 8.40 7.53 1xr5A1 ALA 239 HA -0.01 0.03 0.32 -0.75 4.34 3.93 1xr5A1 ALA 239 HB3 -0.35 0.03 -0.05 -0.04 1.41 0.99 1xr5A1 SER 240 H -0.08 0.25 -0.40 -0.55 8.46 7.68 1xr5A1 SER 240 HA 0.05 0.19 0.50 -0.75 4.49 4.48 1xr5A1 SER 240 HB2 0.07 0.08 0.18 -0.04 3.95 4.24 1xr5A1 SER 240 HB3 0.03 0.07 0.22 -0.04 3.93 4.21 1xr5A1 LEU 241 H -0.02 0.27 -0.33 -0.55 8.37 7.75 1xr5A1 LEU 241 HA 0.13 0.01 0.39 -0.75 4.35 4.13 1xr5A1 LEU 241 HB2 -0.02 0.12 0.20 -0.04 1.64 1.90 1xr5A1 LEU 241 HB3 0.22 -0.07 0.05 -0.04 1.64 1.80 1xr5A1 LEU 241 HG -0.33 -0.02 -0.05 -0.04 1.64 1.19 1xr5A1 LEU 241 HD13 -1.14 0.00 -0.15 -0.04 0.93 -0.40 1xr5A1 LEU 241 HD23 -0.50 -0.03 -0.08 -0.04 0.89 0.23 1xr5A1 SER 242 H 0.29 0.34 0.40 -0.55 8.46 8.94 1xr5A1 SER 242 HA 0.12 0.20 0.52 -0.75 4.49 4.58 1xr5A1 SER 242 HB2 0.04 -0.09 0.24 -0.04 3.95 4.11 1xr5A1 SER 242 HB3 0.01 0.19 0.22 -0.04 3.93 4.32 1xr5A1 PRO 243 HA 0.14 0.05 0.36 -0.51 4.44 4.47 1xr5A1 PRO 243 HB2 -0.03 0.02 0.04 -0.04 2.28 2.27 1xr5A1 PRO 243 HB3 -0.07 -0.00 0.09 -0.04 2.02 2.00 1xr5A1 PRO 243 HG2 -0.04 0.05 0.02 -0.04 2.03 2.02 1xr5A1 PRO 243 HG3 -0.09 0.03 -0.02 -0.04 2.03 1.91 1xr5A1 PRO 243 HD2 0.00 0.18 0.19 -0.04 3.68 4.01 1xr5A1 PRO 243 HD3 0.02 0.28 0.23 -0.04 3.65 4.14 1xr5A1 VAL 244 H -0.11 0.22 -0.30 -0.55 8.24 7.50 1xr5A1 VAL 244 HA -0.12 0.05 0.33 -0.75 4.13 3.64 1xr5A1 VAL 244 HB -0.89 0.03 -0.08 -0.04 2.12 1.14 1xr5A1 VAL 244 HG13 -0.36 -0.00 -0.16 -0.04 0.97 0.40 1xr5A1 VAL 244 HG23 -0.26 0.07 0.03 -0.04 0.95 0.75 1xr5A1 TRP 245 H -0.12 0.51 -0.16 -0.55 7.97 7.64 1xr5A1 TRP 245 HA -0.07 0.03 0.45 -0.75 4.62 4.28 1xr5A1 TRP 245 HB2 -0.15 0.14 -0.00 -0.04 3.23 3.17 1xr5A1 TRP 245 HB3 -0.19 -0.03 0.02 -0.04 3.23 2.99 1xr5A1 TRP 245 HD1 -0.05 0.03 0.07 -0.04 7.22 7.23 1xr5A1 TRP 245 HE1 0.02 0.14 0.06 -0.04 10.20 10.37 1xr5A1 TRP 245 HE3 -0.10 -0.03 -0.02 -0.04 7.59 7.41 1xr5A1 TRP 245 HZ2 -0.33 0.03 0.01 -0.04 7.44 7.10 1xr5A1 TRP 245 HZ3 -0.14 0.03 -0.13 -0.04 7.13 6.84 1xr5A1 TRP 245 HH2 -0.41 -0.02 -0.03 -0.04 7.19 6.70 1xr5A1 PHE 246 H 0.41 0.39 -0.25 -0.55 8.34 8.34 1xr5A1 PHE 246 HA 0.03 0.02 0.52 -0.75 4.62 4.44 1xr5A1 PHE 246 HB2 -0.01 0.25 0.16 -0.04 3.15 3.51 1xr5A1 PHE 246 HB3 -0.03 -0.04 -0.04 -0.04 3.06 2.90 1xr5A1 PHE 246 HD2 -0.01 0.01 -0.08 -0.04 7.28 7.16 1xr5A1 PHE 246 HE2 0.00 0.14 -0.16 -0.04 7.38 7.31 1xr5A1 PHE 246 HZ 0.00 0.00 -0.57 -0.04 7.32 6.71 1xr5A1 VAL 247 H 0.12 0.43 -0.11 -0.55 8.24 8.13 1xr5A1 VAL 247 HA 0.05 0.03 0.53 -0.75 4.13 3.99 1xr5A1 VAL 247 HB 0.01 0.05 0.10 -0.04 2.12 2.24 1xr5A1 VAL 247 HG13 -0.03 0.07 -0.07 -0.04 0.97 0.91 1xr5A1 VAL 247 HG23 0.00 -0.01 0.06 -0.04 0.95 0.96 1xr5A1 CYS 248 H 0.07 0.35 -0.36 -0.55 8.50 8.01 1xr5A1 CYS 248 HA 0.06 0.06 0.63 -0.75 4.58 4.58 1xr5A1 CYS 248 HB2 0.19 0.21 0.14 -0.04 2.97 3.47 1xr5A1 CYS 248 HB3 0.15 -0.02 -0.01 -0.04 2.97 3.04 1xr5A1 LEU 249 H 0.07 0.40 -0.07 -0.55 8.37 8.22 1xr5A1 LEU 249 HA 0.08 0.06 0.32 -0.75 4.35 4.06 1xr5A1 LEU 249 HB2 -0.05 0.07 0.11 -0.04 1.64 1.73 1xr5A1 LEU 249 HB3 -0.04 0.06 0.21 -0.04 1.64 1.83 1xr5A1 LEU 249 HG -0.13 -0.04 -0.18 -0.04 1.64 1.25 1xr5A1 LEU 249 HD13 0.11 -0.01 0.03 -0.04 0.93 1.02 1xr5A1 LEU 249 HD23 -0.25 0.01 -0.02 -0.04 0.89 0.59 1xr5A1 GLU 250 H 0.04 0.54 -0.21 -0.55 8.60 8.42 1xr5A1 GLU 250 HA 0.01 -0.01 0.50 -0.75 4.29 4.03 1xr5A1 GLU 250 HB2 0.02 0.02 0.12 -0.04 2.09 2.22 1xr5A1 GLU 250 HB3 0.04 0.08 0.12 -0.04 1.99 2.19 1xr5A1 GLU 250 HG2 0.03 0.00 -0.31 -0.04 2.34 2.03 1xr5A1 GLU 250 HG3 0.02 -0.07 -0.13 -0.04 2.34 2.11 1xr5A1 LYS 251 H 0.05 0.43 -0.25 -0.55 8.42 8.10 1xr5A1 LYS 251 HA 0.04 -0.04 0.37 -0.75 4.32 3.94 1xr5A1 LYS 251 HB2 0.04 0.29 0.27 -0.04 1.87 2.43 1xr5A1 LYS 251 HB3 0.06 0.06 0.06 -0.04 1.79 1.92 1xr5A1 LYS 251 HG2 0.04 -0.01 0.03 -0.04 1.46 1.48 1xr5A1 LYS 251 HG3 0.03 -0.05 0.07 -0.04 1.46 1.48 1xr5A1 LYS 251 HD2 0.03 -0.00 0.00 -0.04 1.69 1.68 1xr5A1 LYS 251 HD3 0.03 -0.02 0.00 -0.04 1.68 1.65 1xr5A1 LYS 251 HE2 0.02 0.04 0.03 -0.04 2.99 3.04 1xr5A1 LYS 251 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1xr5A1 VAL 252 H 0.08 0.42 -0.56 -0.55 8.24 7.63 1xr5A1 VAL 252 HA 0.08 0.06 0.49 -0.75 4.13 4.00 1xr5A1 VAL 252 HB 0.12 0.16 0.17 -0.04 2.12 2.52 1xr5A1 VAL 252 HG13 0.08 -0.01 -0.17 -0.04 0.97 0.82 1xr5A1 VAL 252 HG23 0.20 0.04 0.01 -0.04 0.95 1.16 1xr5A1 LEU 253 H 0.05 0.48 0.09 -0.55 8.37 8.45 1xr5A1 LEU 253 HA 0.05 0.06 0.44 -0.75 4.35 4.15 1xr5A1 LEU 253 HB2 0.02 0.04 0.23 -0.04 1.64 1.89 1xr5A1 LEU 253 HB3 -0.01 -0.06 0.08 -0.04 1.64 1.61 1xr5A1 LEU 253 HG 0.01 0.19 0.13 -0.04 1.64 1.92 1xr5A1 LEU 253 HD13 -0.03 -0.03 -0.02 -0.04 0.93 0.81 1xr5A1 LEU 253 HD23 -0.22 -0.00 -0.00 -0.04 0.89 0.62 1xr5A1 THR 254 H 0.07 0.67 -0.16 -0.55 8.28 8.30 1xr5A1 THR 254 HA 0.09 0.01 0.45 -0.75 4.39 4.19 1xr5A1 THR 254 HB 0.05 0.16 0.05 -0.04 4.32 4.54 1xr5A1 THR 254 HG23 0.04 -0.03 -0.07 -0.04 1.22 1.13 1xr5A1 LYS 255 H 0.07 0.43 -0.19 -0.55 8.42 8.18 1xr5A1 LYS 255 HA 0.05 -0.00 0.43 -0.75 4.32 4.04 1xr5A1 LYS 255 HB2 0.06 0.15 0.16 -0.04 1.87 2.20 1xr5A1 LYS 255 HB3 0.04 -0.03 0.02 -0.04 1.79 1.78 1xr5A1 LYS 255 HG2 0.04 -0.08 0.04 -0.04 1.46 1.42 1xr5A1 LYS 255 HG3 0.05 0.19 0.12 -0.04 1.46 1.78 1xr5A1 LYS 255 HD2 0.05 0.03 -0.02 -0.04 1.69 1.72 1xr5A1 LYS 255 HD3 0.04 -0.04 0.01 -0.04 1.68 1.65 1xr5A1 LYS 255 HE2 0.05 0.05 -0.07 -0.04 2.99 2.98 1xr5A1 LYS 255 HE3 0.05 -0.06 -0.08 -0.04 2.99 2.86 1xr5A1 LEU 256 H 0.12 0.27 -0.36 -0.55 8.37 7.85 1xr5A1 LEU 256 HA 0.10 0.08 0.44 -0.75 4.35 4.22 1xr5A1 LEU 256 HB2 0.24 -0.00 0.17 -0.04 1.64 2.00 1xr5A1 LEU 256 HB3 0.52 -0.04 -0.07 -0.04 1.64 2.00 1xr5A1 LEU 256 HG 0.08 0.04 -0.04 -0.04 1.64 1.68 1xr5A1 LEU 256 HD13 0.11 -0.03 -0.07 -0.04 0.93 0.90 1xr5A1 LEU 256 HD23 0.12 -0.00 -0.12 -0.04 0.89 0.85 1xr5A1 GLY 257 H 0.14 0.26 -0.37 -0.55 8.43 7.91 1xr5A1 GLY 257 HA2 0.02 0.02 0.21 -0.51 4.01 3.75 1xr5A1 GLY 257 HA3 -0.04 0.14 0.71 -0.51 4.01 4.31 1xr5A1 PHE 258 H 0.35 0.45 0.07 -0.55 8.34 8.66 1xr5A1 PHE 258 HA 0.01 0.25 0.77 -0.75 4.62 4.90 1xr5A1 PHE 258 HB2 0.03 -0.03 0.11 -0.04 3.15 3.22 1xr5A1 PHE 258 HB3 0.01 -0.03 -0.09 -0.04 3.06 2.91 1xr5A1 PHE 258 HD2 0.01 0.12 -0.03 -0.04 7.28 7.34 1xr5A1 PHE 258 HE2 0.01 -0.09 -0.15 -0.04 7.38 7.11 1xr5A1 PHE 258 HZ 0.03 0.04 -0.31 -0.04 7.32 7.04 1xr5A1 ALA 259 H 0.03 0.33 0.07 -0.55 8.40 8.28 1xr5A1 ALA 259 HA 0.06 -0.03 0.69 -0.75 4.34 4.30 1xr5A1 ALA 259 HB3 0.02 0.02 0.13 -0.04 1.41 1.54 1xr5A1 GLY 260 H 0.06 0.00 0.14 -0.55 8.43 8.09 1xr5A1 GLY 260 HA2 0.05 0.00 0.39 -0.51 4.01 3.94 1xr5A1 GLY 260 HA3 0.09 0.30 0.40 -0.51 4.01 4.29 1xr5A1 SER 261 H 0.09 0.59 0.07 -0.55 8.46 8.67 1xr5A1 SER 261 HA 0.01 0.07 0.48 -0.75 4.49 4.30 1xr5A1 SER 261 HB2 0.03 0.01 0.17 -0.04 3.95 4.12 1xr5A1 SER 261 HB3 0.07 0.14 0.03 -0.04 3.93 4.13 1xr5A1 SER 262 H 0.03 -0.04 -0.43 -0.55 8.46 7.48 1xr5A1 SER 262 HA 0.01 0.09 0.52 -0.75 4.49 4.36 1xr5A1 SER 262 HB2 0.02 0.07 -0.13 -0.04 3.95 3.87 1xr5A1 SER 262 HB3 0.01 0.06 0.06 -0.04 3.93 4.02 1xr5A1 LEU 263 H 0.02 0.61 -0.17 -0.55 8.37 8.28 1xr5A1 LEU 263 HA 0.01 0.04 0.42 -0.75 4.35 4.07 1xr5A1 LEU 263 HB2 0.02 0.28 0.13 -0.04 1.64 2.03 1xr5A1 LEU 263 HB3 0.02 -0.04 -0.11 -0.04 1.64 1.47 1xr5A1 LEU 263 HG 0.06 -0.06 0.00 -0.04 1.64 1.60 1xr5A1 LEU 263 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.91 1xr5A1 LEU 263 HD23 0.05 0.01 0.03 -0.04 0.89 0.93 1xr5A1 ILE 264 H -0.04 0.36 -0.43 -0.55 8.25 7.59 1xr5A1 ILE 264 HA -0.11 0.01 0.31 -0.75 4.18 3.63 1xr5A1 ILE 264 HB -0.02 0.12 0.11 -0.04 1.89 2.05 1xr5A1 ILE 264 HG12 -0.08 0.06 0.13 -0.04 1.49 1.56 1xr5A1 ILE 264 HG13 -0.11 -0.01 -0.05 -0.04 1.21 1.00 1xr5A1 ILE 264 HG23 0.01 -0.02 -0.03 -0.04 0.93 0.85 1xr5A1 ILE 264 HD13 -0.48 -0.02 -0.07 -0.04 0.88 0.26 1xr5A1 GLN 265 H -0.01 0.32 -0.19 -0.55 8.47 8.04 1xr5A1 GLN 265 HA -0.06 0.02 0.58 -0.75 4.36 4.15 1xr5A1 GLN 265 HB2 -0.04 -0.03 0.11 -0.04 2.15 2.15 1xr5A1 GLN 265 HB3 -0.02 -0.02 0.14 -0.04 2.02 2.08 1xr5A1 GLN 265 HG2 -0.02 0.26 0.09 -0.04 2.40 2.70 1xr5A1 GLN 265 HG3 -0.03 0.04 -0.31 -0.04 2.39 2.05 1xr5A1 GLN 265 HE21 -0.00 -0.03 -0.00 -0.04 6.97 6.89 1xr5A1 GLN 265 HE22 -0.00 0.02 0.03 -0.04 7.69 7.69 1xr5A1 SER 266 H -0.03 0.24 -0.29 -0.55 8.46 7.84 1xr5A1 SER 266 HA -0.05 0.11 0.44 -0.75 4.49 4.24 1xr5A1 SER 266 HB2 -0.01 -0.06 0.11 -0.04 3.95 3.96 1xr5A1 SER 266 HB3 -0.01 0.08 0.21 -0.04 3.93 4.18 1xr5A1 ILE 267 H -0.04 0.17 -0.45 -0.55 8.25 7.38 1xr5A1 ILE 267 HA -0.02 0.18 0.80 -0.75 4.18 4.39 1xr5A1 ILE 267 HB 0.12 0.03 -0.09 -0.04 1.89 1.91 1xr5A1 ILE 267 HG12 0.00 -0.06 -0.11 -0.04 1.49 1.29 1xr5A1 ILE 267 HG13 -0.01 0.20 0.09 -0.04 1.21 1.44 1xr5A1 ILE 267 HG23 0.09 -0.04 -0.01 -0.04 0.93 0.93 1xr5A1 ILE 267 HD13 -0.14 -0.05 -0.08 -0.04 0.88 0.57 1xr5A1 CYS 268 H -0.19 0.16 -0.12 -0.55 8.50 7.80 1xr5A1 CYS 268 HA -1.13 0.06 0.41 -0.75 4.58 3.17 1xr5A1 CYS 268 HB2 -0.59 -0.02 0.17 -0.04 2.97 2.50 1xr5A1 CYS 268 HB3 -0.30 0.04 0.30 -0.04 2.97 2.98 1xr5A1 ASN 269 H -0.21 0.23 0.11 -0.55 8.53 8.12 1xr5A1 ASN 269 HA -0.18 0.32 0.94 -0.75 4.76 5.09 1xr5A1 ASN 269 HB2 -0.15 -0.02 0.12 -0.04 2.88 2.80 1xr5A1 ASN 269 HB3 -0.17 0.02 0.07 -0.04 2.79 2.67 1xr5A1 ASN 269 HD21 -0.10 -0.06 0.05 -0.04 7.03 6.88 1xr5A1 ASN 269 HD22 -0.10 0.04 0.07 -0.04 7.74 7.71 1xr5A1 THR 270 H -0.22 0.46 0.30 -0.55 8.28 8.27 1xr5A1 THR 270 HA -0.30 0.15 0.80 -0.75 4.39 4.28 1xr5A1 THR 270 HB -0.43 -0.05 -0.07 -0.04 4.32 3.73 1xr5A1 THR 270 HG23 -0.09 -0.01 -0.31 -0.04 1.22 0.78 1xr5A1 HIS 271 H -0.30 0.19 0.18 -0.55 8.41 7.94 1xr5A1 HIS 271 HA -0.21 0.26 1.09 -0.75 4.63 5.00 1xr5A1 HIS 271 HB2 -0.27 -0.08 0.11 -0.04 3.26 2.99 1xr5A1 HIS 271 HB3 -0.27 0.05 0.04 -0.04 3.20 2.98 1xr5A1 HIS 271 HD2 -0.15 0.06 -0.03 -0.04 6.97 6.81 1xr5A1 HIS 271 HE1 0.00 -0.02 -0.10 -0.04 7.75 7.59 1xr5A1 HIS 272 H 0.07 0.79 0.30 -0.55 8.41 9.03 1xr5A1 HIS 272 HA 0.05 0.20 0.97 -0.75 4.63 5.10 1xr5A1 HIS 272 HB2 0.16 -0.06 0.01 -0.04 3.26 3.32 1xr5A1 HIS 272 HB3 0.11 -0.02 -0.08 -0.04 3.20 3.17 1xr5A1 HIS 272 HD2 0.02 -0.04 -0.26 -0.04 6.97 6.65 1xr5A1 HIS 272 HE1 0.04 0.01 -0.18 -0.04 7.75 7.58 1xr5A1 ILE 273 H 0.15 0.66 0.30 -0.55 8.25 8.80 1xr5A1 ILE 273 HA 0.11 0.19 0.80 -0.75 4.18 4.54 1xr5A1 ILE 273 HB 0.05 -0.13 0.16 -0.04 1.89 1.94 1xr5A1 ILE 273 HG12 -0.12 0.05 -0.27 -0.04 1.49 1.11 1xr5A1 ILE 273 HG13 -0.05 0.05 -0.22 -0.04 1.21 0.94 1xr5A1 ILE 273 HG23 0.03 0.02 -0.16 -0.04 0.93 0.78 1xr5A1 ILE 273 HD13 -0.16 -0.01 -0.19 -0.04 0.88 0.48 1xr5A1 PHE 274 H 0.36 0.43 0.09 -0.55 8.34 8.67 1xr5A1 PHE 274 HA 0.06 0.20 0.95 -0.75 4.62 5.07 1xr5A1 PHE 274 HB2 0.15 -0.02 -0.03 -0.04 3.15 3.21 1xr5A1 PHE 274 HB3 0.20 0.05 0.15 -0.04 3.06 3.42 1xr5A1 PHE 274 HD2 0.14 0.13 0.03 -0.04 7.28 7.55 1xr5A1 PHE 274 HE2 0.11 -0.04 -0.07 -0.04 7.38 7.34 1xr5A1 PHE 274 HZ 0.05 -0.01 -0.10 -0.04 7.32 7.22 1xr5A1 ARG 275 H -0.11 0.23 0.15 -0.55 8.46 8.17 1xr5A1 ARG 275 HA -0.19 0.16 0.49 -0.75 4.34 4.05 1xr5A1 ARG 275 HB2 -0.38 0.07 0.48 -0.04 1.90 2.04 1xr5A1 ARG 275 HB3 -0.22 -0.04 0.20 -0.04 1.80 1.69 1xr5A1 ARG 275 HG2 -0.47 0.01 0.10 -0.04 1.67 1.27 1xr5A1 ARG 275 HG3 -1.69 0.04 -0.19 -0.04 1.67 -0.21 1xr5A1 ARG 275 HD2 -0.20 -0.03 0.07 -0.04 3.22 3.02 1xr5A1 ARG 275 HD3 -0.23 0.03 0.03 -0.04 3.22 3.00 1xr5A1 ASP 276 H -0.10 0.21 0.14 -0.55 8.40 8.10 1xr5A1 ASP 276 HA -0.01 0.14 0.79 -0.75 4.63 4.80 1xr5A1 ASP 276 HB2 -0.00 -0.15 0.11 -0.04 2.71 2.64 1xr5A1 ASP 276 HB3 -0.02 0.06 0.05 -0.04 2.70 2.75 1xr5A1 GLU 277 H -0.00 0.04 0.19 -0.55 8.60 8.29 1xr5A1 GLU 277 HA -0.00 0.16 0.67 -0.75 4.29 4.37 1xr5A1 GLU 277 HB2 0.01 -0.11 0.22 -0.04 2.09 2.17 1xr5A1 GLU 277 HB3 0.18 0.13 0.19 -0.04 1.99 2.45 1xr5A1 GLU 277 HG2 -0.31 0.01 -0.05 -0.04 2.34 1.95 1xr5A1 GLU 277 HG3 -0.20 0.16 -0.00 -0.04 2.34 2.26 1xr5A1 ILE 278 H 0.04 0.06 0.12 -0.55 8.25 7.93 1xr5A1 ILE 278 HA 0.17 0.15 1.21 -0.75 4.18 4.96 1xr5A1 ILE 278 HB -0.05 -0.02 0.02 -0.04 1.89 1.80 1xr5A1 ILE 278 HG12 -0.02 0.33 -0.18 -0.04 1.49 1.58 1xr5A1 ILE 278 HG13 -0.24 -0.10 -0.18 -0.04 1.21 0.65 1xr5A1 ILE 278 HG23 -0.05 -0.06 -0.22 -0.04 0.93 0.56 1xr5A1 ILE 278 HD13 -0.54 -0.04 -0.16 -0.04 0.88 0.10 1xr5A1 TYR 279 H 0.44 0.30 0.33 -0.55 8.29 8.81 1xr5A1 TYR 279 HA -0.06 0.13 0.72 -0.75 4.56 4.60 1xr5A1 TYR 279 HB2 0.13 -0.05 0.08 -0.04 3.06 3.18 1xr5A1 TYR 279 HB3 -0.06 0.03 0.01 -0.04 2.98 2.93 1xr5A1 TYR 279 HD2 -0.19 0.04 0.00 -0.04 7.15 6.97 1xr5A1 TYR 279 HE2 -0.32 0.04 -0.02 -0.04 6.85 6.50 1xr5A1 VAL 280 H 0.02 0.49 0.36 -0.55 8.24 8.56 1xr5A1 VAL 280 HA -0.00 0.23 0.90 -0.75 4.13 4.50 1xr5A1 VAL 280 HB 0.33 0.00 0.07 -0.04 2.12 2.48 1xr5A1 VAL 280 HG13 0.07 -0.03 -0.03 -0.04 0.97 0.94 1xr5A1 VAL 280 HG23 -0.12 0.00 -0.17 -0.04 0.95 0.62 1xr5A1 VAL 281 H -0.07 0.60 0.30 -0.55 8.24 8.53 1xr5A1 VAL 281 HA -0.11 0.08 1.11 -0.75 4.13 4.45 1xr5A1 VAL 281 HB -0.26 0.09 -0.19 -0.04 2.12 1.72 1xr5A1 VAL 281 HG13 -0.14 -0.04 -0.25 -0.04 0.97 0.50 1xr5A1 VAL 281 HG23 0.11 0.05 -0.10 -0.04 0.95 0.97 1xr5A1 GLU 282 H -0.09 0.57 0.29 -0.55 8.60 8.82 1xr5A1 GLU 282 HA -0.12 0.06 0.89 -0.75 4.29 4.37 1xr5A1 GLU 282 HB2 -0.07 -0.04 0.07 -0.04 2.09 2.01 1xr5A1 GLU 282 HB3 -0.05 0.01 0.23 -0.04 1.99 2.13 1xr5A1 GLU 282 HG2 -0.08 0.00 -0.07 -0.04 2.34 2.16 1xr5A1 GLU 282 HG3 -0.08 -0.02 0.04 -0.04 2.34 2.24 1xr5A1 GLY 283 H -0.20 0.17 -0.09 -0.55 8.43 7.76 1xr5A1 GLY 283 HA2 -0.31 -0.12 0.32 -0.51 4.01 3.39 1xr5A1 GLY 283 HA3 -0.02 0.12 0.79 -0.51 4.01 4.40 1xr5A1 GLY 284 H 0.20 0.40 0.10 -0.55 8.43 8.58 1xr5A1 GLY 284 HA2 0.17 0.12 0.45 -0.51 4.01 4.23 1xr5A1 GLY 284 HA3 0.23 0.02 0.27 -0.51 4.01 4.03 1xr5A1 MET 285 H 0.13 0.43 0.12 -0.55 8.47 8.60 1xr5A1 MET 285 HA 0.31 0.21 0.54 -0.75 4.52 4.83 1xr5A1 MET 285 HB2 0.03 -0.06 0.14 -0.04 2.15 2.22 1xr5A1 MET 285 HB3 0.10 -0.09 -0.20 -0.04 2.03 1.79 1xr5A1 MET 285 HG2 0.06 0.08 -0.10 -0.04 2.63 2.63 1xr5A1 MET 285 HG3 -0.04 -0.06 -0.08 -0.04 2.56 2.34 1xr5A1 MET 285 HE3 -0.02 -0.00 -0.16 -0.04 2.10 1.88 1xr5A1 PRO 286 HA 0.10 0.08 0.45 -0.51 4.44 4.56 1xr5A1 PRO 286 HB2 0.12 -0.18 0.07 -0.04 2.28 2.25 1xr5A1 PRO 286 HB3 0.19 0.10 -0.01 -0.04 2.02 2.25 1xr5A1 PRO 286 HG2 0.12 -0.10 0.08 -0.04 2.03 2.10 1xr5A1 PRO 286 HG3 0.15 0.27 0.04 -0.04 2.03 2.45 1xr5A1 PRO 286 HD2 0.18 -0.12 0.14 -0.04 3.68 3.84 1xr5A1 PRO 286 HD3 0.18 0.54 0.25 -0.04 3.65 4.59 1xr5A1 SER 287 H 0.02 0.25 0.17 -0.55 8.46 8.36 1xr5A1 SER 287 HA 0.03 -0.03 0.49 -0.75 4.49 4.23 1xr5A1 SER 287 HB2 -0.02 -0.01 0.14 -0.04 3.95 4.02 1xr5A1 SER 287 HB3 -0.02 -0.02 0.16 -0.04 3.93 4.01 1xr5A1 GLY 288 H 0.04 0.12 0.30 -0.55 8.43 8.34 1xr5A1 GLY 288 HA2 0.01 -0.00 0.34 -0.51 4.01 3.85 1xr5A1 GLY 288 HA3 0.02 0.12 0.79 -0.51 4.01 4.43 1xr5A1 CYS 289 H 0.08 0.30 0.12 -0.55 8.50 8.45 1xr5A1 CYS 289 HA 0.09 0.11 0.65 -0.75 4.58 4.68 1xr5A1 CYS 289 HB2 0.12 0.12 0.11 -0.04 2.97 3.28 1xr5A1 CYS 289 HB3 0.13 0.17 0.16 -0.04 2.97 3.39 1xr5A1 SER 290 H 0.12 0.14 0.07 -0.55 8.46 8.24 1xr5A1 SER 290 HA 0.02 0.16 0.40 -0.75 4.49 4.31 1xr5A1 SER 290 HB2 0.12 0.02 0.14 -0.04 3.95 4.19 1xr5A1 SER 290 HB3 0.20 -0.10 0.14 -0.04 3.93 4.12 1xr5A1 GLY 291 H 0.08 0.14 -0.04 -0.55 8.43 8.07 1xr5A1 GLY 291 HA2 -0.71 0.21 0.58 -0.51 4.01 3.58 1xr5A1 GLY 291 HA3 -1.04 0.08 0.29 -0.51 4.01 2.84 1xr5A1 THR 292 H -0.06 0.36 -0.73 -0.55 8.28 7.30 1xr5A1 THR 292 HA 0.14 0.08 0.25 -0.75 4.39 4.10 1xr5A1 THR 292 HB -0.01 0.03 0.07 -0.04 4.32 4.37 1xr5A1 THR 292 HG23 0.05 -0.01 -0.15 -0.04 1.22 1.08 1xr5A1 SER 293 H -0.12 0.20 -0.16 -0.55 8.46 7.84 1xr5A1 SER 293 HA -0.03 0.02 0.34 -0.75 4.49 4.06 1xr5A1 SER 293 HB2 -0.19 0.06 0.01 -0.04 3.95 3.79 1xr5A1 SER 293 HB3 -0.08 0.00 0.02 -0.04 3.93 3.83 1xr5A1 ILE 294 H -0.36 0.11 -0.25 -0.55 8.25 7.20 1xr5A1 ILE 294 HA -0.22 0.08 0.43 -0.75 4.18 3.73 1xr5A1 ILE 294 HB -0.78 0.02 0.07 -0.04 1.89 1.16 1xr5A1 ILE 294 HG12 -0.29 0.06 -0.04 -0.04 1.49 1.18 1xr5A1 ILE 294 HG13 -0.39 -0.12 -0.00 -0.04 1.21 0.65 1xr5A1 ILE 294 HG23 -0.76 0.02 -0.17 -0.04 0.93 -0.02 1xr5A1 ILE 294 HD13 -0.32 0.04 -0.01 -0.04 0.88 0.54 1xr5A1 PHE 295 H -0.33 0.63 -0.07 -0.55 8.34 8.01 1xr5A1 PHE 295 HA -0.08 0.07 0.39 -0.75 4.62 4.25 1xr5A1 PHE 295 HB2 -0.04 0.04 0.01 -0.04 3.15 3.11 1xr5A1 PHE 295 HB3 -0.06 -0.01 -0.05 -0.04 3.06 2.90 1xr5A1 PHE 295 HD2 -0.03 -0.00 -0.19 -0.04 7.28 7.01 1xr5A1 PHE 295 HE2 0.03 -0.05 -0.08 -0.04 7.38 7.24 1xr5A1 PHE 295 HZ 0.14 0.00 -0.07 -0.04 7.32 7.36 1xr5A1 ASN 296 H 0.07 0.56 -0.15 -0.55 8.53 8.46 1xr5A1 ASN 296 HA 0.16 0.04 0.40 -0.75 4.76 4.60 1xr5A1 ASN 296 HB2 0.04 0.12 0.17 -0.04 2.88 3.17 1xr5A1 ASN 296 HB3 0.09 -0.08 -0.12 -0.04 2.79 2.65 1xr5A1 ASN 296 HD21 0.13 -0.04 -0.09 -0.04 7.03 6.99 1xr5A1 ASN 296 HD22 0.09 -0.09 -0.04 -0.04 7.74 7.66 1xr5A1 SER 297 H -0.01 0.40 -0.09 -0.55 8.46 8.23 1xr5A1 SER 297 HA -0.02 0.07 0.40 -0.75 4.49 4.18 1xr5A1 SER 297 HB2 0.09 0.16 0.15 -0.04 3.95 4.30 1xr5A1 SER 297 HB3 0.08 0.18 0.07 -0.04 3.93 4.22 1xr5A1 MET 298 H 0.09 0.44 -0.22 -0.55 8.47 8.23 1xr5A1 MET 298 HA 0.17 0.13 0.38 -0.75 4.52 4.44 1xr5A1 MET 298 HB2 0.15 0.06 0.15 -0.04 2.15 2.48 1xr5A1 MET 298 HB3 0.28 -0.05 -0.02 -0.04 2.03 2.20 1xr5A1 MET 298 HG2 0.53 0.07 0.03 -0.04 2.63 3.22 1xr5A1 MET 298 HG3 0.02 0.23 0.07 -0.04 2.56 2.84 1xr5A1 MET 298 HE3 -0.50 -0.02 -0.11 -0.04 2.10 1.42 1xr5A1 ILE 299 H 0.02 0.50 -0.22 -0.55 8.25 8.01 1xr5A1 ILE 299 HA -0.05 0.01 0.47 -0.75 4.18 3.85 1xr5A1 ILE 299 HB -0.05 0.13 0.16 -0.04 1.89 2.09 1xr5A1 ILE 299 HG12 -0.07 0.02 -0.03 -0.04 1.49 1.37 1xr5A1 ILE 299 HG13 -0.06 0.06 0.02 -0.04 1.21 1.19 1xr5A1 ILE 299 HG23 -0.32 -0.03 -0.15 -0.04 0.93 0.39 1xr5A1 ILE 299 HD13 -0.44 -0.03 -0.16 -0.04 0.88 0.20 1xr5A1 ASN 300 H -0.04 0.66 -0.10 -0.55 8.53 8.50 1xr5A1 ASN 300 HA -0.12 -0.07 0.39 -0.75 4.76 4.20 1xr5A1 ASN 300 HB2 -0.14 0.11 0.06 -0.04 2.88 2.87 1xr5A1 ASN 300 HB3 -0.07 0.09 0.02 -0.04 2.79 2.79 1xr5A1 ASN 300 HD21 0.04 0.03 -0.14 -0.04 7.03 6.92 1xr5A1 ASN 300 HD22 -0.18 0.34 -0.08 -0.04 7.74 7.78 1xr5A1 ASN 301 H -0.17 0.71 -0.12 -0.55 8.53 8.41 1xr5A1 ASN 301 HA -0.17 -0.04 0.41 -0.75 4.76 4.20 1xr5A1 ASN 301 HB2 -0.74 0.16 0.16 -0.04 2.88 2.42 1xr5A1 ASN 301 HB3 -1.02 -0.04 -0.03 -0.04 2.79 1.65 1xr5A1 ASN 301 HD21 0.02 0.44 0.16 -0.04 7.03 7.61 1xr5A1 ASN 301 HD22 -0.08 0.41 0.04 -0.04 7.74 8.07 1xr5A1 ILE 302 H -0.21 0.40 -0.30 -0.55 8.25 7.59 1xr5A1 ILE 302 HA -0.02 0.03 0.45 -0.75 4.18 3.89 1xr5A1 ILE 302 HB -0.04 0.14 0.16 -0.04 1.89 2.11 1xr5A1 ILE 302 HG12 0.00 0.36 0.08 -0.04 1.49 1.90 1xr5A1 ILE 302 HG13 0.14 -0.10 -0.08 -0.04 1.21 1.12 1xr5A1 ILE 302 HG23 0.29 -0.05 -0.08 -0.04 0.93 1.05 1xr5A1 ILE 302 HD13 0.18 -0.03 -0.12 -0.04 0.88 0.87 1xr5A1 ILE 303 H -0.31 0.62 -0.10 -0.55 8.25 7.92 1xr5A1 ILE 303 HA -0.54 -0.04 0.29 -0.75 4.18 3.14 1xr5A1 ILE 303 HB -0.31 0.10 0.18 -0.04 1.89 1.82 1xr5A1 ILE 303 HG12 -2.71 -0.07 -0.01 -0.04 1.49 -1.34 1xr5A1 ILE 303 HG13 -1.29 0.16 0.02 -0.04 1.21 0.06 1xr5A1 ILE 303 HG23 -0.17 -0.02 -0.17 -0.04 0.93 0.52 1xr5A1 ILE 303 HD13 -0.78 -0.02 -0.11 -0.04 0.88 -0.07 1xr5A1 ILE 304 H -0.10 0.64 0.02 -0.55 8.25 8.26 1xr5A1 ILE 304 HA -0.08 -0.03 0.30 -0.75 4.18 3.62 1xr5A1 ILE 304 HB -0.01 -0.03 -0.14 -0.04 1.89 1.67 1xr5A1 ILE 304 HG12 -0.05 0.02 0.01 -0.04 1.49 1.44 1xr5A1 ILE 304 HG13 0.01 -0.00 -0.16 -0.04 1.21 1.01 1xr5A1 ILE 304 HG23 -0.08 -0.01 -0.10 -0.04 0.93 0.69 1xr5A1 ILE 304 HD13 0.00 0.02 -0.18 -0.04 0.88 0.68 1xr5A1 ARG 305 H -0.04 0.43 -0.38 -0.55 8.46 7.91 1xr5A1 ARG 305 HA -0.02 0.01 0.41 -0.75 4.34 3.99 1xr5A1 ARG 305 HB2 0.01 0.21 0.15 -0.04 1.90 2.23 1xr5A1 ARG 305 HB3 0.02 -0.12 0.01 -0.04 1.80 1.66 1xr5A1 ARG 305 HG2 -0.01 -0.08 0.02 -0.04 1.67 1.57 1xr5A1 ARG 305 HG3 -0.01 0.11 0.07 -0.04 1.67 1.80 1xr5A1 ARG 305 HD2 0.07 0.09 -0.01 -0.04 3.22 3.33 1xr5A1 ARG 305 HD3 0.13 -0.13 0.07 -0.04 3.22 3.26 1xr5A1 THR 306 H 0.03 0.51 -0.28 -0.55 8.28 7.98 1xr5A1 THR 306 HA 0.08 -0.01 0.25 -0.75 4.39 3.96 1xr5A1 THR 306 HB 0.19 0.20 0.21 -0.04 4.32 4.87 1xr5A1 THR 306 HG23 0.15 -0.06 -0.18 -0.04 1.22 1.09 1xr5A1 LEU 307 H 0.06 0.70 0.04 -0.55 8.37 8.63 1xr5A1 LEU 307 HA 0.13 0.01 0.30 -0.75 4.35 4.03 1xr5A1 LEU 307 HB2 -0.03 0.04 0.02 -0.04 1.64 1.62 1xr5A1 LEU 307 HB3 -0.02 -0.02 -0.04 -0.04 1.64 1.51 1xr5A1 LEU 307 HG 0.05 0.21 -0.07 -0.04 1.64 1.79 1xr5A1 LEU 307 HD13 -0.07 0.02 -0.11 -0.04 0.93 0.73 1xr5A1 LEU 307 HD23 0.32 -0.03 -0.14 -0.04 0.89 1.00 1xr5A1 ILE 308 H 0.01 0.59 -0.40 -0.55 8.25 7.90 1xr5A1 ILE 308 HA 0.07 -0.02 0.40 -0.75 4.18 3.87 1xr5A1 ILE 308 HB -0.02 0.21 0.07 -0.04 1.89 2.11 1xr5A1 ILE 308 HG12 0.05 -0.11 -0.10 -0.04 1.49 1.29 1xr5A1 ILE 308 HG13 0.00 -0.01 -0.07 -0.04 1.21 1.09 1xr5A1 ILE 308 HG23 -0.07 -0.02 -0.20 -0.04 0.93 0.59 1xr5A1 ILE 308 HD13 -0.01 -0.01 -0.18 -0.04 0.88 0.64 1xr5A1 LEU 309 H 0.02 0.50 -0.11 -0.55 8.37 8.24 1xr5A1 LEU 309 HA 0.02 0.09 0.51 -0.75 4.35 4.21 1xr5A1 LEU 309 HB2 0.04 0.09 0.15 -0.04 1.64 1.87 1xr5A1 LEU 309 HB3 0.02 -0.09 0.03 -0.04 1.64 1.57 1xr5A1 LEU 309 HG -0.01 0.09 0.07 -0.04 1.64 1.74 1xr5A1 LEU 309 HD13 0.02 -0.03 -0.03 -0.04 0.93 0.85 1xr5A1 LEU 309 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.85 1xr5A1 ASP 310 H 0.05 0.50 -0.23 -0.55 8.40 8.17 1xr5A1 ASP 310 HA 0.03 -0.05 0.40 -0.75 4.63 4.25 1xr5A1 ASP 310 HB2 0.07 0.09 0.14 -0.04 2.71 2.96 1xr5A1 ASP 310 HB3 0.02 -0.03 -0.08 -0.04 2.70 2.57 1xr5A1 ALA 311 H -0.04 0.26 -0.38 -0.55 8.40 7.70 1xr5A1 ALA 311 HA -0.20 0.01 0.34 -0.75 4.34 3.74 1xr5A1 ALA 311 HB3 -0.31 -0.03 0.03 -0.04 1.41 1.07 1xr5A1 TYR 312 H 0.02 0.53 -0.07 -0.55 8.29 8.22 1xr5A1 TYR 312 HA -0.04 0.10 0.78 -0.75 4.56 4.64 1xr5A1 TYR 312 HB2 -0.09 0.19 -0.04 -0.04 3.06 3.07 1xr5A1 TYR 312 HB3 -0.09 -0.17 -0.07 -0.04 2.98 2.61 1xr5A1 TYR 312 HD2 -0.06 0.04 -0.03 -0.04 7.15 7.06 1xr5A1 TYR 312 HE2 0.00 -0.02 -0.04 -0.04 6.85 6.76 1xr5A1 LYS 313 H 0.11 -0.01 0.07 -0.55 8.42 8.04 1xr5A1 LYS 313 HA 0.02 0.32 0.82 -0.75 4.32 4.73 1xr5A1 LYS 313 HB2 0.02 0.04 -0.00 -0.04 1.87 1.88 1xr5A1 LYS 313 HB3 0.01 -0.11 0.17 -0.04 1.79 1.82 1xr5A1 LYS 313 HG2 0.00 -0.04 -0.02 -0.04 1.46 1.37 1xr5A1 LYS 313 HG3 0.01 -0.01 -0.11 -0.04 1.46 1.30 1xr5A1 LYS 313 HD2 0.01 0.14 -0.03 -0.04 1.69 1.76 1xr5A1 LYS 313 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.59 1xr5A1 LYS 313 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 1xr5A1 LYS 313 HE3 0.01 0.02 0.02 -0.04 2.99 2.99 1xr5A1 GLY 314 H -0.01 0.07 0.09 -0.55 8.43 8.03 1xr5A1 GLY 314 HA2 -0.00 0.14 0.39 -0.51 4.01 4.03 1xr5A1 GLY 314 HA3 -0.02 -0.00 0.35 -0.51 4.01 3.83 1xr5A1 ILE 315 H -0.00 0.45 0.13 -0.55 8.25 8.27 1xr5A1 ILE 315 HA 0.07 0.12 0.85 -0.75 4.18 4.46 1xr5A1 ILE 315 HB -0.17 -0.03 -0.32 -0.04 1.89 1.33 1xr5A1 ILE 315 HG12 -0.08 -0.06 -0.60 -0.04 1.49 0.71 1xr5A1 ILE 315 HG13 -0.18 0.04 -0.29 -0.04 1.21 0.74 1xr5A1 ILE 315 HG23 -0.03 0.02 -0.29 -0.04 0.93 0.59 1xr5A1 ILE 315 HD13 -0.34 0.01 -0.24 -0.04 0.88 0.27 1xr5A1 ASP 316 H 0.18 0.18 0.12 -0.55 8.40 8.34 1xr5A1 ASP 316 HA 0.05 0.11 0.75 -0.75 4.63 4.79 1xr5A1 ASP 316 HB2 0.06 0.05 0.10 -0.04 2.71 2.88 1xr5A1 ASP 316 HB3 0.09 0.00 0.17 -0.04 2.70 2.93 1xr5A1 LEU 317 H -0.01 0.21 0.17 -0.55 8.37 8.19 1xr5A1 LEU 317 HA -0.04 0.10 0.41 -0.75 4.35 4.07 1xr5A1 LEU 317 HB2 -0.48 -0.03 0.09 -0.04 1.64 1.18 1xr5A1 LEU 317 HB3 -1.04 0.10 0.03 -0.04 1.64 0.68 1xr5A1 LEU 317 HG -0.13 0.03 0.01 -0.04 1.64 1.51 1xr5A1 LEU 317 HD13 -0.23 0.00 -0.04 -0.04 0.93 0.62 1xr5A1 LEU 317 HD23 -0.13 0.01 -0.04 -0.04 0.89 0.69 1xr5A1 ASP 318 H 0.12 -0.01 -0.16 -0.55 8.40 7.80 1xr5A1 ASP 318 HA 0.27 0.17 0.42 -0.75 4.63 4.74 1xr5A1 ASP 318 HB2 0.09 -0.08 0.02 -0.04 2.71 2.70 1xr5A1 ASP 318 HB3 0.09 0.07 0.03 -0.04 2.70 2.85 1xr5A1 LYS 319 H 0.11 0.08 -0.37 -0.55 8.42 7.68 1xr5A1 LYS 319 HA 0.03 0.21 0.70 -0.75 4.32 4.51 1xr5A1 LYS 319 HB2 -0.06 -0.03 0.08 -0.04 1.87 1.82 1xr5A1 LYS 319 HB3 -0.21 -0.02 0.10 -0.04 1.79 1.62 1xr5A1 LYS 319 HG2 -0.05 0.08 0.04 -0.04 1.46 1.49 1xr5A1 LYS 319 HG3 -0.00 -0.03 -0.13 -0.04 1.46 1.26 1xr5A1 LYS 319 HD2 -0.13 -0.02 0.04 -0.04 1.69 1.53 1xr5A1 LYS 319 HD3 -0.05 0.01 0.01 -0.04 1.68 1.61 1xr5A1 LYS 319 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.93 1xr5A1 LYS 319 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.93 1xr5A1 LEU 320 H 0.20 0.06 -0.26 -0.55 8.37 7.82 1xr5A1 LEU 320 HA 0.31 0.11 0.72 -0.75 4.35 4.74 1xr5A1 LEU 320 HB2 0.13 -0.11 0.07 -0.04 1.64 1.70 1xr5A1 LEU 320 HB3 0.08 0.20 0.20 -0.04 1.64 2.07 1xr5A1 LEU 320 HG 0.06 0.02 -0.28 -0.04 1.64 1.40 1xr5A1 LEU 320 HD13 0.07 0.00 -0.13 -0.04 0.93 0.83 1xr5A1 LEU 320 HD23 -0.05 -0.03 -0.12 -0.04 0.89 0.64 1xr5A1 LYS 321 H 0.10 0.53 0.33 -0.55 8.42 8.84 1xr5A1 LYS 321 HA 0.08 0.20 0.90 -0.75 4.32 4.75 1xr5A1 LYS 321 HB2 0.04 -0.03 0.11 -0.04 1.87 1.94 1xr5A1 LYS 321 HB3 0.03 -0.03 -0.05 -0.04 1.79 1.70 1xr5A1 LYS 321 HG2 0.06 0.06 -0.08 -0.04 1.46 1.46 1xr5A1 LYS 321 HG3 0.05 0.09 -0.22 -0.04 1.46 1.34 1xr5A1 LYS 321 HD2 0.02 0.03 0.10 -0.04 1.69 1.81 1xr5A1 LYS 321 HD3 0.03 -0.08 0.02 -0.04 1.68 1.62 1xr5A1 LYS 321 HE2 0.03 -0.04 0.02 -0.04 2.99 2.97 1xr5A1 LYS 321 HE3 0.02 -0.03 0.03 -0.04 2.99 2.98 1xr5A1 ILE 322 H 0.06 0.31 0.20 -0.55 8.25 8.28 1xr5A1 ILE 322 HA 0.02 0.23 1.05 -0.75 4.18 4.72 1xr5A1 ILE 322 HB 0.04 0.05 0.01 -0.04 1.89 1.95 1xr5A1 ILE 322 HG12 0.04 -0.06 -0.17 -0.04 1.49 1.27 1xr5A1 ILE 322 HG13 0.05 -0.05 -0.75 -0.04 1.21 0.42 1xr5A1 ILE 322 HG23 0.03 -0.01 -0.15 -0.04 0.93 0.75 1xr5A1 ILE 322 HD13 0.02 0.01 -0.13 -0.04 0.88 0.74 1xr5A1 LEU 323 H -0.00 0.50 0.18 -0.55 8.37 8.50 1xr5A1 LEU 323 HA 0.08 0.11 0.40 -0.75 4.35 4.18 1xr5A1 LEU 323 HB2 -0.06 0.03 -0.40 -0.04 1.64 1.17 1xr5A1 LEU 323 HB3 -0.27 -0.08 -0.02 -0.04 1.64 1.23 1xr5A1 LEU 323 HG 0.21 -0.06 -0.39 -0.04 1.64 1.36 1xr5A1 LEU 323 HD13 0.19 0.04 -0.28 -0.04 0.93 0.84 1xr5A1 LEU 323 HD23 -0.02 -0.01 -0.21 -0.04 0.89 0.61 1xr5A1 ALA 324 H 0.14 0.52 -0.03 -0.55 8.40 8.49 1xr5A1 ALA 324 HA 0.30 0.35 1.01 -0.75 4.34 5.24 1xr5A1 ALA 324 HB3 0.06 0.05 0.05 -0.04 1.41 1.52 1xr5A1 TYR 325 H 0.29 0.50 -0.00 -0.55 8.29 8.53 1xr5A1 TYR 325 HA 0.02 0.04 0.66 -0.75 4.56 4.52 1xr5A1 TYR 325 HB2 -0.04 0.06 -0.09 -0.04 3.06 2.95 1xr5A1 TYR 325 HB3 -0.27 -0.06 0.18 -0.04 2.98 2.79 1xr5A1 TYR 325 HD2 -0.03 0.04 -0.30 -0.04 7.15 6.82 1xr5A1 TYR 325 HE2 -0.05 0.04 -0.03 -0.04 6.85 6.76 1xr5A1 GLY 326 H -0.00 0.20 -0.03 -0.55 8.43 8.05 1xr5A1 GLY 326 HA2 -0.07 0.02 0.27 -0.51 4.01 3.73 1xr5A1 GLY 326 HA3 -0.02 0.01 0.67 -0.51 4.01 4.16 1xr5A1 ASP 327 H -0.24 0.09 0.17 -0.55 8.40 7.87 1xr5A1 ASP 327 HA -1.03 0.16 0.49 -0.75 4.63 3.49 1xr5A1 ASP 327 HB2 -0.14 -0.10 0.10 -0.04 2.71 2.54 1xr5A1 ASP 327 HB3 -0.57 -0.05 0.10 -0.04 2.70 2.14 1xr5A1 ASP 328 H -0.06 0.13 -0.13 -0.55 8.40 7.79 1xr5A1 ASP 328 HA 0.09 0.12 0.50 -0.75 4.63 4.59 1xr5A1 ASP 328 HB2 -0.10 0.10 0.16 -0.04 2.71 2.83 1xr5A1 ASP 328 HB3 -0.05 0.03 0.03 -0.04 2.70 2.68 1xr5A1 LEU 329 H 0.21 0.49 0.39 -0.55 8.37 8.90 1xr5A1 LEU 329 HA 0.24 0.29 1.06 -0.75 4.35 5.19 1xr5A1 LEU 329 HB2 0.29 -0.07 0.04 -0.04 1.64 1.86 1xr5A1 LEU 329 HB3 0.25 -0.02 -0.15 -0.04 1.64 1.68 1xr5A1 LEU 329 HG 0.17 0.10 -0.28 -0.04 1.64 1.58 1xr5A1 LEU 329 HD13 0.23 -0.03 -0.16 -0.04 0.93 0.93 1xr5A1 LEU 329 HD23 0.10 0.03 -0.14 -0.04 0.89 0.85 1xr5A1 ILE 330 H -0.01 0.60 0.33 -0.55 8.25 8.62 1xr5A1 ILE 330 HA -0.19 0.17 0.66 -0.75 4.18 4.06 1xr5A1 ILE 330 HB -0.46 -0.01 0.09 -0.04 1.89 1.47 1xr5A1 ILE 330 HG12 -0.32 0.01 0.10 -0.04 1.49 1.23 1xr5A1 ILE 330 HG13 -0.30 0.02 -0.19 -0.04 1.21 0.69 1xr5A1 ILE 330 HG23 -0.35 0.00 -0.16 -0.04 0.93 0.38 1xr5A1 ILE 330 HD13 -0.77 -0.01 -0.14 -0.04 0.88 -0.09 1xr5A1 VAL 331 H -0.17 0.66 0.34 -0.55 8.24 8.52 1xr5A1 VAL 331 HA -0.03 0.34 0.88 -0.75 4.13 4.57 1xr5A1 VAL 331 HB 0.06 0.05 -0.00 -0.04 2.12 2.18 1xr5A1 VAL 331 HG13 0.17 -0.06 -0.33 -0.04 0.97 0.70 1xr5A1 VAL 331 HG23 0.07 -0.01 -0.24 -0.04 0.95 0.73 1xr5A1 SER 332 H 0.02 0.64 0.28 -0.55 8.46 8.86 1xr5A1 SER 332 HA -0.00 0.05 0.59 -0.75 4.49 4.37 1xr5A1 SER 332 HB2 -0.04 0.34 -0.15 -0.04 3.95 4.06 1xr5A1 SER 332 HB3 -0.05 -0.07 -0.25 -0.04 3.93 3.51 1xr5A1 TYR 333 H 0.13 0.18 0.03 -0.55 8.29 8.07 1xr5A1 TYR 333 HA 0.02 0.35 0.72 -0.75 4.56 4.90 1xr5A1 TYR 333 HB2 0.00 -0.01 -0.21 -0.04 3.06 2.80 1xr5A1 TYR 333 HB3 0.00 0.07 0.04 -0.04 2.98 3.05 1xr5A1 TYR 333 HD2 0.02 0.04 -0.08 -0.04 7.15 7.08 1xr5A1 TYR 333 HE2 -0.05 0.12 -0.03 -0.04 6.85 6.85 1xr5A1 PRO 334 HA -0.02 0.06 0.44 -0.51 4.44 4.41 1xr5A1 PRO 334 HB2 -0.27 -0.03 0.00 -0.04 2.28 1.94 1xr5A1 PRO 334 HB3 -0.12 0.04 0.11 -0.04 2.02 2.01 1xr5A1 PRO 334 HG2 -0.41 -0.02 0.09 -0.04 2.03 1.65 1xr5A1 PRO 334 HG3 -0.21 0.15 0.12 -0.04 2.03 2.04 1xr5A1 PRO 334 HD2 -2.06 0.02 0.13 -0.04 3.68 1.74 1xr5A1 PRO 334 HD3 -0.43 0.41 0.14 -0.04 3.65 3.73 1xr5A1 TYR 335 H 0.10 0.07 -0.35 -0.55 8.29 7.55 1xr5A1 TYR 335 HA -0.14 0.16 0.77 -0.75 4.56 4.60 1xr5A1 TYR 335 HB2 -0.03 0.03 -0.04 -0.04 3.06 2.98 1xr5A1 TYR 335 HB3 0.12 -0.02 -0.04 -0.04 2.98 2.99 1xr5A1 TYR 335 HD2 -0.11 -0.02 -0.27 -0.04 7.15 6.71 1xr5A1 TYR 335 HE2 -0.11 -0.00 -0.06 -0.04 6.85 6.64 1xr5A1 GLU 336 H -1.25 0.14 0.10 -0.55 8.60 7.05 1xr5A1 GLU 336 HA -0.43 0.11 0.62 -0.75 4.29 3.82 1xr5A1 GLU 336 HB2 -0.89 0.02 0.12 -0.04 2.09 1.30 1xr5A1 GLU 336 HB3 -0.65 -0.03 0.22 -0.04 1.99 1.48 1xr5A1 GLU 336 HG2 -0.20 0.00 -0.17 -0.04 2.34 1.93 1xr5A1 GLU 336 HG3 -0.18 0.05 0.05 -0.04 2.34 2.23 1xr5A1 LEU 337 H -0.06 0.23 0.18 -0.55 8.37 8.17 1xr5A1 LEU 337 HA -0.03 0.11 0.63 -0.75 4.35 4.30 1xr5A1 LEU 337 HB2 0.01 0.01 -0.13 -0.04 1.64 1.50 1xr5A1 LEU 337 HB3 -0.01 -0.02 -0.03 -0.04 1.64 1.53 1xr5A1 LEU 337 HG 0.01 0.13 -0.08 -0.04 1.64 1.65 1xr5A1 LEU 337 HD13 -0.33 0.01 -0.14 -0.04 0.93 0.43 1xr5A1 LEU 337 HD23 -0.55 -0.00 -0.22 -0.04 0.89 0.08 1xr5A1 ASP 338 H 0.28 0.15 0.07 -0.55 8.40 8.35 1xr5A1 ASP 338 HA 0.03 0.24 0.52 -0.75 4.63 4.67 1xr5A1 ASP 338 HB2 0.08 0.10 0.03 -0.04 2.71 2.89 1xr5A1 ASP 338 HB3 0.08 -0.03 0.16 -0.04 2.70 2.87 1xr5A1 PRO 339 HA 0.27 0.08 0.31 -0.51 4.44 4.59 1xr5A1 PRO 339 HB2 0.05 -0.02 0.03 -0.04 2.28 2.30 1xr5A1 PRO 339 HB3 0.19 0.10 0.07 -0.04 2.02 2.33 1xr5A1 PRO 339 HG2 0.06 0.15 0.06 -0.04 2.03 2.26 1xr5A1 PRO 339 HG3 -0.02 0.08 0.15 -0.04 2.03 2.21 1xr5A1 PRO 339 HD2 0.01 0.05 0.17 -0.04 3.68 3.88 1xr5A1 PRO 339 HD3 0.02 0.46 0.36 -0.04 3.65 4.44 1xr5A1 GLN 340 H -0.22 0.17 -0.13 -0.55 8.47 7.74 1xr5A1 GLN 340 HA -0.94 0.08 0.35 -0.75 4.36 3.10 1xr5A1 GLN 340 HB2 -0.15 0.02 0.08 -0.04 2.15 2.07 1xr5A1 GLN 340 HB3 -0.14 0.03 -0.06 -0.04 2.02 1.80 1xr5A1 GLN 340 HG2 -0.03 0.00 0.05 -0.04 2.40 2.38 1xr5A1 GLN 340 HG3 -0.02 0.03 0.00 -0.04 2.39 2.36 1xr5A1 GLN 340 HE21 0.06 0.04 0.01 -0.04 6.97 7.04 1xr5A1 GLN 340 HE22 0.28 -0.01 0.03 -0.04 7.69 7.94 1xr5A1 VAL 341 H -0.11 0.07 -0.27 -0.55 8.24 7.38 1xr5A1 VAL 341 HA -0.12 0.03 0.36 -0.75 4.13 3.65 1xr5A1 VAL 341 HB -0.05 0.14 0.14 -0.04 2.12 2.31 1xr5A1 VAL 341 HG13 -0.24 0.02 -0.13 -0.04 0.97 0.57 1xr5A1 VAL 341 HG23 -0.07 -0.01 0.05 -0.04 0.95 0.87 1xr5A1 LEU 342 H -0.09 0.37 -0.22 -0.55 8.37 7.88 1xr5A1 LEU 342 HA -0.11 0.02 0.21 -0.75 4.35 3.71 1xr5A1 LEU 342 HB2 -0.07 0.14 0.09 -0.04 1.64 1.76 1xr5A1 LEU 342 HB3 -0.32 -0.02 -0.14 -0.04 1.64 1.12 1xr5A1 LEU 342 HG -0.09 -0.04 -0.17 -0.04 1.64 1.30 1xr5A1 LEU 342 HD13 0.03 0.01 -0.14 -0.04 0.93 0.79 1xr5A1 LEU 342 HD23 0.11 -0.00 -0.20 -0.04 0.89 0.76 1xr5A1 ALA 343 H -0.28 0.49 -0.15 -0.55 8.40 7.91 1xr5A1 ALA 343 HA -0.20 -0.05 0.29 -0.75 4.34 3.62 1xr5A1 ALA 343 HB3 -0.21 0.05 0.00 -0.04 1.41 1.21 1xr5A1 THR 344 H -0.15 0.52 -0.06 -0.55 8.28 8.04 1xr5A1 THR 344 HA -0.06 0.03 0.52 -0.75 4.39 4.14 1xr5A1 THR 344 HB -0.10 0.17 0.19 -0.04 4.32 4.55 1xr5A1 THR 344 HG23 -0.06 -0.02 -0.07 -0.04 1.22 1.03 1xr5A1 LEU 345 H -0.10 0.55 -0.09 -0.55 8.37 8.18 1xr5A1 LEU 345 HA -0.10 -0.00 0.29 -0.75 4.35 3.78 1xr5A1 LEU 345 HB2 -0.10 0.12 0.08 -0.04 1.64 1.71 1xr5A1 LEU 345 HB3 -0.05 -0.02 -0.04 -0.04 1.64 1.49 1xr5A1 LEU 345 HG -0.10 0.02 -0.12 -0.04 1.64 1.41 1xr5A1 LEU 345 HD13 -0.07 -0.01 -0.03 -0.04 0.93 0.78 1xr5A1 LEU 345 HD23 -0.11 -0.00 -0.04 -0.04 0.89 0.70 1xr5A1 GLY 346 H -0.06 0.49 -0.31 -0.55 8.43 8.01 1xr5A1 GLY 346 HA2 0.16 0.00 0.43 -0.51 4.01 4.10 1xr5A1 GLY 346 HA3 0.06 0.03 0.26 -0.51 4.01 3.85 1xr5A1 LYS 347 H -0.04 0.49 -0.30 -0.55 8.42 8.02 1xr5A1 LYS 347 HA 0.04 0.20 0.63 -0.75 4.32 4.43 1xr5A1 LYS 347 HB2 -0.02 0.11 0.29 -0.04 1.87 2.21 1xr5A1 LYS 347 HB3 -0.03 -0.02 0.08 -0.04 1.79 1.79 1xr5A1 LYS 347 HG2 0.01 -0.08 0.09 -0.04 1.46 1.44 1xr5A1 LYS 347 HG3 0.03 0.10 0.16 -0.04 1.46 1.71 1xr5A1 LYS 347 HD2 0.03 -0.03 0.08 -0.04 1.69 1.73 1xr5A1 LYS 347 HD3 0.01 0.05 0.09 -0.04 1.68 1.79 1xr5A1 LYS 347 HE2 0.01 -0.03 0.02 -0.04 2.99 2.96 1xr5A1 LYS 347 HE3 0.02 -0.04 0.02 -0.04 2.99 2.95 1xr5A1 ASN 348 H -0.16 0.37 -0.46 -0.55 8.53 7.74 1xr5A1 ASN 348 HA -0.07 0.22 1.02 -0.75 4.76 5.17 1xr5A1 ASN 348 HB2 -0.17 -0.05 0.20 -0.04 2.88 2.83 1xr5A1 ASN 348 HB3 -0.11 0.00 0.04 -0.04 2.79 2.68 1xr5A1 ASN 348 HD21 -0.42 -0.01 0.01 -0.04 7.03 6.56 1xr5A1 ASN 348 HD22 -0.59 -0.07 -0.07 -0.04 7.74 6.97 1xr5A1 TYR 349 H 0.03 0.48 -0.14 -0.55 8.29 8.10 1xr5A1 TYR 349 HA 0.07 0.13 0.68 -0.75 4.56 4.69 1xr5A1 TYR 349 HB2 0.38 0.11 0.14 -0.04 3.06 3.64 1xr5A1 TYR 349 HB3 0.45 -0.06 0.19 -0.04 2.98 3.52 1xr5A1 TYR 349 HD2 0.14 0.02 0.05 -0.04 7.15 7.33 1xr5A1 TYR 349 HE2 0.05 -0.02 -0.07 -0.04 6.85 6.76 1xr5A1 GLY 350 H 0.11 0.18 -0.23 -0.55 8.43 7.95 1xr5A1 GLY 350 HA2 0.09 0.04 0.27 -0.51 4.01 3.90 1xr5A1 GLY 350 HA3 0.15 0.11 0.65 -0.51 4.01 4.40 1xr5A1 LEU 351 H 0.18 0.18 0.01 -0.55 8.37 8.19 1xr5A1 LEU 351 HA 0.17 0.19 0.57 -0.75 4.35 4.52 1xr5A1 LEU 351 HB2 0.19 0.02 -0.11 -0.04 1.64 1.70 1xr5A1 LEU 351 HB3 0.33 -0.08 -0.11 -0.04 1.64 1.74 1xr5A1 LEU 351 HG 0.33 0.04 -0.24 -0.04 1.64 1.73 1xr5A1 LEU 351 HD13 0.19 -0.01 -0.04 -0.04 0.93 1.03 1xr5A1 LEU 351 HD23 0.04 0.01 -0.14 -0.04 0.89 0.76 1xr5A1 THR 352 H 0.20 0.23 0.05 -0.55 8.28 8.20 1xr5A1 THR 352 HA 0.06 0.21 0.84 -0.75 4.39 4.75 1xr5A1 THR 352 HB 0.10 0.11 0.24 -0.04 4.32 4.73 1xr5A1 THR 352 HG23 0.06 -0.03 0.02 -0.04 1.22 1.22 1xr5A1 ILE 353 H -0.03 0.23 -0.16 -0.55 8.25 7.74 1xr5A1 ILE 353 HA -0.47 0.08 0.67 -0.75 4.18 3.71 1xr5A1 ILE 353 HB -1.01 -0.03 -0.06 -0.04 1.89 0.75 1xr5A1 ILE 353 HG12 -0.41 -0.04 0.01 -0.04 1.49 1.01 1xr5A1 ILE 353 HG13 -0.75 -0.02 -0.12 -0.04 1.21 0.27 1xr5A1 ILE 353 HG23 -0.16 -0.00 -0.04 -0.04 0.93 0.68 1xr5A1 ILE 353 HD13 -0.17 0.00 -0.34 -0.04 0.88 0.33 1xr5A1 THR 354 H -0.05 0.33 0.34 -0.55 8.28 8.34 1xr5A1 THR 354 HA 0.19 0.08 0.73 -0.75 4.39 4.64 1xr5A1 THR 354 HB 0.02 -0.07 -0.29 -0.04 4.32 3.95 1xr5A1 THR 354 HG23 -0.03 0.02 -0.23 -0.04 1.22 0.94 1xr5A1 PRO 355 HA -0.20 0.15 0.53 -0.51 4.44 4.41 1xr5A1 PRO 355 HB2 -0.29 0.16 -0.22 -0.04 2.28 1.89 1xr5A1 PRO 355 HB3 -0.67 -0.12 -0.09 -0.04 2.02 1.10 1xr5A1 PRO 355 HG2 -0.30 0.21 -0.05 -0.04 2.03 1.85 1xr5A1 PRO 355 HG3 -0.69 -0.11 -0.07 -0.04 2.03 1.12 1xr5A1 PRO 355 HD2 -0.25 0.10 0.17 -0.04 3.68 3.66 1xr5A1 PRO 355 HD3 -0.99 0.06 0.16 -0.04 3.65 2.83 1xr5A1 PRO 356 HA -0.02 0.03 0.02 -0.51 4.44 3.97 1xr5A1 PRO 356 HB2 -0.03 0.06 -0.02 -0.04 2.28 2.24 1xr5A1 PRO 356 HB3 -0.03 0.08 -0.02 -0.04 2.02 2.00 1xr5A1 PRO 356 HG2 -0.09 0.10 -0.17 -0.04 2.03 1.82 1xr5A1 PRO 356 HG3 -0.13 -0.03 -0.04 -0.04 2.03 1.80 1xr5A1 PRO 356 HD2 -0.16 0.01 0.05 -0.04 3.68 3.54 1xr5A1 PRO 356 HD3 -0.16 0.46 -0.07 -0.04 3.65 3.84 1xr5A1 ASP 357 H -0.03 0.02 0.02 -0.55 8.40 7.86 1xr5A1 ASP 357 HA -0.05 0.03 0.24 -0.75 4.63 4.09 1xr5A1 ASP 357 HB2 -0.08 -0.06 0.02 -0.04 2.71 2.56 1xr5A1 ASP 357 HB3 -0.08 0.02 -0.02 -0.04 2.70 2.58 1xr5A1 LYS 358 H -0.05 0.03 0.10 -0.55 8.42 7.95 1xr5A1 LYS 358 HA -0.01 -0.07 0.28 -0.75 4.32 3.77 1xr5A1 LYS 358 HB2 -0.03 0.21 0.28 -0.04 1.87 2.29 1xr5A1 LYS 358 HB3 0.08 -0.08 0.12 -0.04 1.79 1.88 1xr5A1 LYS 358 HG2 -0.17 -0.07 -0.70 -0.04 1.46 0.48 1xr5A1 LYS 358 HG3 -0.22 0.06 -0.09 -0.04 1.46 1.17 1xr5A1 LYS 358 HD2 0.02 -0.04 -0.00 -0.04 1.69 1.63 1xr5A1 LYS 358 HD3 -0.02 -0.04 0.00 -0.04 1.68 1.58 1xr5A1 LYS 358 HE2 -0.07 -0.07 -0.07 -0.04 2.99 2.73 1xr5A1 LYS 358 HE3 -0.09 0.16 -0.02 -0.04 2.99 3.01 1xr5A1 SER 359 H -0.05 0.18 -0.12 -0.55 8.46 7.93 1xr5A1 SER 359 HA -0.03 0.04 0.50 -0.75 4.49 4.25 1xr5A1 SER 359 HB2 -0.10 0.31 -0.27 -0.04 3.95 3.84 1xr5A1 SER 359 HB3 -0.12 -0.12 -0.25 -0.04 3.93 3.40 1xr5A1 GLU 360 H -0.04 0.13 0.03 -0.55 8.60 8.18 1xr5A1 GLU 360 HA -0.05 0.07 0.41 -0.75 4.29 3.96 1xr5A1 GLU 360 HB2 -0.02 -0.01 0.09 -0.04 2.09 2.11 1xr5A1 GLU 360 HB3 -0.03 -0.03 0.12 -0.04 1.99 2.02 1xr5A1 GLU 360 HG2 -0.02 0.03 -0.08 -0.04 2.34 2.22 1xr5A1 GLU 360 HG3 -0.01 -0.02 0.00 -0.04 2.34 2.27 1xr5A1 THR 361 H -0.06 0.16 0.04 -0.55 8.28 7.87 1xr5A1 THR 361 HA -0.20 0.20 0.72 -0.75 4.39 4.36 1xr5A1 THR 361 HB 0.04 0.07 -0.18 -0.04 4.32 4.21 1xr5A1 THR 361 HG23 0.01 0.03 -0.02 -0.04 1.22 1.20 1xr5A1 PHE 362 H -0.25 0.15 0.07 -0.55 8.34 7.75 1xr5A1 PHE 362 HA -0.03 0.08 0.37 -0.75 4.62 4.28 1xr5A1 PHE 362 HB2 0.01 -0.04 0.18 -0.04 3.15 3.26 1xr5A1 PHE 362 HB3 0.01 -0.03 0.04 -0.04 3.06 3.04 1xr5A1 PHE 362 HD2 0.02 0.02 0.02 -0.04 7.28 7.30 1xr5A1 PHE 362 HE2 0.14 0.07 -0.14 -0.04 7.38 7.42 1xr5A1 PHE 362 HZ 0.04 0.13 -0.11 -0.04 7.32 7.33 1xr5A1 THR 363 H 0.02 0.17 0.28 -0.55 8.28 8.19 1xr5A1 THR 363 HA 0.04 0.13 0.83 -0.75 4.39 4.64 1xr5A1 THR 363 HB -0.01 0.18 0.05 -0.04 4.32 4.50 1xr5A1 THR 363 HG23 0.01 -0.05 0.12 -0.04 1.22 1.26 1xr5A1 LYS 364 H -0.00 0.08 0.14 -0.55 8.42 8.08 1xr5A1 LYS 364 HA -0.03 0.07 0.63 -0.75 4.32 4.23 1xr5A1 LYS 364 HB2 -0.02 -0.05 0.17 -0.04 1.87 1.94 1xr5A1 LYS 364 HB3 -0.03 -0.00 0.03 -0.04 1.79 1.75 1xr5A1 LYS 364 HG2 -0.02 0.02 0.18 -0.04 1.46 1.59 1xr5A1 LYS 364 HG3 -0.01 -0.04 0.08 -0.04 1.46 1.44 1xr5A1 LYS 364 HD2 -0.05 0.20 -0.13 -0.04 1.69 1.67 1xr5A1 LYS 364 HD3 0.02 -0.01 0.10 -0.04 1.68 1.74 1xr5A1 LYS 364 HE2 -0.02 -0.06 -0.02 -0.04 2.99 2.85 1xr5A1 LYS 364 HE3 -0.02 0.02 0.01 -0.04 2.99 2.95 1xr5A1 MET 365 H -0.10 0.23 0.26 -0.55 8.47 8.31 1xr5A1 MET 365 HA -0.12 0.08 0.62 -0.75 4.52 4.35 1xr5A1 MET 365 HB2 -0.20 0.23 -0.11 -0.04 2.15 2.03 1xr5A1 MET 365 HB3 -0.31 0.00 -0.25 -0.04 2.03 1.43 1xr5A1 MET 365 HG2 -0.16 0.06 0.01 -0.04 2.63 2.50 1xr5A1 MET 365 HG3 -0.27 -0.13 -0.10 -0.04 2.56 2.02 1xr5A1 MET 365 HE3 -0.09 0.03 -0.11 -0.04 2.10 1.89 1xr5A1 THR 366 H -0.15 0.23 0.22 -0.55 8.28 8.04 1xr5A1 THR 366 HA -0.22 0.23 0.75 -0.75 4.39 4.38 1xr5A1 THR 366 HB -0.06 0.14 -0.09 -0.04 4.32 4.27 1xr5A1 THR 366 HG23 -0.02 -0.02 0.01 -0.04 1.22 1.14 1xr5A1 TRP 367 H 0.02 0.24 0.15 -0.55 7.97 7.82 1xr5A1 TRP 367 HA -0.15 0.09 0.33 -0.75 4.62 4.13 1xr5A1 TRP 367 HB2 -0.08 -0.04 0.10 -0.04 3.23 3.18 1xr5A1 TRP 367 HB3 -0.08 0.11 0.03 -0.04 3.23 3.25 1xr5A1 TRP 367 HD1 -0.11 -0.04 0.05 -0.04 7.22 7.08 1xr5A1 TRP 367 HE1 -0.15 0.11 0.02 -0.04 10.20 10.14 1xr5A1 TRP 367 HE3 -0.73 -0.00 -0.01 -0.04 7.59 6.80 1xr5A1 TRP 367 HZ2 -0.23 0.23 -0.01 -0.04 7.44 7.39 1xr5A1 TRP 367 HZ3 -1.52 -0.01 -0.12 -0.04 7.13 5.44 1xr5A1 TRP 367 HH2 -0.46 -0.00 -0.27 -0.04 7.19 6.42 1xr5A1 GLU 368 H 0.12 -0.06 -0.32 -0.55 8.60 7.80 1xr5A1 GLU 368 HA 0.13 0.20 0.57 -0.75 4.29 4.44 1xr5A1 GLU 368 HB2 0.06 -0.06 0.09 -0.04 2.09 2.14 1xr5A1 GLU 368 HB3 0.04 -0.03 -0.00 -0.04 1.99 1.96 1xr5A1 GLU 368 HG2 0.01 0.04 0.02 -0.04 2.34 2.37 1xr5A1 GLU 368 HG3 0.03 0.04 0.06 -0.04 2.34 2.43 1xr5A1 ASN 369 H 0.06 0.05 -0.14 -0.55 8.53 7.95 1xr5A1 ASN 369 HA 0.18 0.14 0.65 -0.75 4.76 4.98 1xr5A1 ASN 369 HB2 -0.01 -0.11 0.17 -0.04 2.88 2.89 1xr5A1 ASN 369 HB3 0.03 0.02 -0.05 -0.04 2.79 2.76 1xr5A1 ASN 369 HD21 0.00 -0.03 0.00 -0.04 7.03 6.96 1xr5A1 ASN 369 HD22 -0.01 0.06 0.04 -0.04 7.74 7.79 1xr5A1 LEU 370 H 0.03 0.38 0.06 -0.55 8.37 8.28 1xr5A1 LEU 370 HA -0.05 -0.08 0.25 -0.75 4.35 3.71 1xr5A1 LEU 370 HB2 -0.29 -0.03 -0.02 -0.04 1.64 1.26 1xr5A1 LEU 370 HB3 0.06 0.06 -0.05 -0.04 1.64 1.68 1xr5A1 LEU 370 HG 0.02 0.06 -0.25 -0.04 1.64 1.42 1xr5A1 LEU 370 HD13 -0.27 -0.03 -0.01 -0.04 0.93 0.58 1xr5A1 LEU 370 HD23 -0.90 -0.01 -0.13 -0.04 0.89 -0.19 1xr5A1 THR 371 H 0.02 0.12 0.15 -0.55 8.28 8.02 1xr5A1 THR 371 HA 0.10 0.41 0.51 -0.75 4.39 4.66 1xr5A1 THR 371 HB -0.05 -0.21 -0.02 -0.04 4.32 4.00 1xr5A1 THR 371 HG23 -0.15 -0.09 -0.34 -0.04 1.22 0.60 1xr5A1 PHE 372 H 0.34 0.73 0.15 -0.55 8.34 9.02 1xr5A1 PHE 372 HA 0.11 0.04 0.49 -0.75 4.62 4.51 1xr5A1 PHE 372 HB2 0.19 0.09 -0.21 -0.04 3.15 3.18 1xr5A1 PHE 372 HB3 0.09 0.05 -0.07 -0.04 3.06 3.09 1xr5A1 PHE 372 HD2 0.05 0.07 -0.13 -0.04 7.28 7.23 1xr5A1 PHE 372 HE2 0.25 0.05 -0.37 -0.04 7.38 7.27 1xr5A1 PHE 372 HZ 0.22 -0.08 -0.57 -0.04 7.32 6.85 1xr5A1 LEU 373 H -0.40 0.15 0.09 -0.55 8.37 7.66 1xr5A1 LEU 373 HA -0.29 0.00 0.33 -0.75 4.35 3.65 1xr5A1 LEU 373 HB2 0.01 0.21 0.08 -0.04 1.64 1.90 1xr5A1 LEU 373 HB3 -0.26 -0.00 0.23 -0.04 1.64 1.57 1xr5A1 LEU 373 HG -0.08 0.05 -0.19 -0.04 1.64 1.39 1xr5A1 LEU 373 HD13 -0.40 0.01 -0.00 -0.04 0.93 0.49 1xr5A1 LEU 373 HD23 -0.75 -0.03 0.03 -0.04 0.89 0.10 1xr5A1 LYS 374 H -0.05 0.02 -0.37 -0.55 8.42 7.47 1xr5A1 LYS 374 HA -0.09 -0.03 0.18 -0.75 4.32 3.62 1xr5A1 LYS 374 HB2 -0.12 -0.11 -0.63 -0.04 1.87 0.96 1xr5A1 LYS 374 HB3 -0.12 0.15 0.06 -0.04 1.79 1.84 1xr5A1 LYS 374 HG2 -0.09 -0.00 0.08 -0.04 1.46 1.41 1xr5A1 LYS 374 HG3 -0.08 -0.06 -0.01 -0.04 1.46 1.27 1xr5A1 LYS 374 HD2 -0.10 0.01 -0.07 -0.04 1.69 1.48 1xr5A1 LYS 374 HD3 -0.09 0.02 -0.02 -0.04 1.68 1.55 1xr5A1 LYS 374 HE2 -0.06 -0.03 -0.02 -0.04 2.99 2.84 1xr5A1 LYS 374 HE3 -0.07 -0.03 -0.03 -0.04 2.99 2.83 1xr5A1 ARG 375 H 0.06 0.32 -0.54 -0.55 8.46 7.75 1xr5A1 ARG 375 HA -0.09 0.20 0.82 -0.75 4.34 4.51 1xr5A1 ARG 375 HB2 0.11 0.11 -0.04 -0.04 1.90 2.03 1xr5A1 ARG 375 HB3 -0.18 -0.06 -0.24 -0.04 1.80 1.28 1xr5A1 ARG 375 HG2 -0.33 -0.10 -0.23 -0.04 1.67 0.97 1xr5A1 ARG 375 HG3 -0.20 0.04 -0.33 -0.04 1.67 1.14 1xr5A1 ARG 375 HD2 -0.50 0.07 -0.02 -0.04 3.22 2.73 1xr5A1 ARG 375 HD3 -0.86 -0.06 -0.07 -0.04 3.22 2.18 1xr5A1 TYR 376 H 0.12 0.51 0.18 -0.55 8.29 8.55 1xr5A1 TYR 376 HA 0.23 0.36 0.67 -0.75 4.56 5.06 1xr5A1 TYR 376 HB2 0.04 -0.04 0.13 -0.04 3.06 3.15 1xr5A1 TYR 376 HB3 0.13 0.05 0.03 -0.04 2.98 3.15 1xr5A1 TYR 376 HD2 0.06 0.11 0.03 -0.04 7.15 7.32 1xr5A1 TYR 376 HE2 0.02 -0.02 0.07 -0.04 6.85 6.87 1xr5A1 PHE 377 H 0.60 0.36 0.10 -0.55 8.34 8.85 1xr5A1 PHE 377 HA 0.40 0.24 0.85 -0.75 4.62 5.36 1xr5A1 PHE 377 HB2 0.30 0.16 0.17 -0.04 3.15 3.74 1xr5A1 PHE 377 HB3 0.11 -0.04 -0.05 -0.04 3.06 3.04 1xr5A1 PHE 377 HD2 -0.01 0.05 -0.19 -0.04 7.28 7.08 1xr5A1 PHE 377 HE2 -0.55 -0.03 -0.18 -0.04 7.38 6.58 1xr5A1 PHE 377 HZ -1.00 -0.06 -0.16 -0.04 7.32 6.06 1xr5A1 LYS 378 H 0.23 0.54 0.06 -0.55 8.42 8.70 1xr5A1 LYS 378 HA 0.09 0.20 0.90 -0.75 4.32 4.75 1xr5A1 LYS 378 HB2 0.05 -0.02 -0.12 -0.04 1.87 1.75 1xr5A1 LYS 378 HB3 0.07 -0.01 0.05 -0.04 1.79 1.86 1xr5A1 LYS 378 HG2 -0.05 0.08 -0.29 -0.04 1.46 1.15 1xr5A1 LYS 378 HG3 -0.01 -0.01 -0.02 -0.04 1.46 1.38 1xr5A1 LYS 378 HD2 -0.02 -0.05 -0.02 -0.04 1.69 1.55 1xr5A1 LYS 378 HD3 0.01 0.07 -0.04 -0.04 1.68 1.68 1xr5A1 LYS 378 HE2 0.06 0.01 -0.09 -0.04 2.99 2.93 1xr5A1 LYS 378 HE3 -0.04 0.02 -0.10 -0.04 2.99 2.83 1xr5A1 PRO 379 HA -0.02 0.06 0.57 -0.51 4.44 4.53 1xr5A1 PRO 379 HB2 -0.12 0.13 0.03 -0.04 2.28 2.29 1xr5A1 PRO 379 HB3 -0.09 0.04 0.05 -0.04 2.02 1.99 1xr5A1 PRO 379 HG2 -0.07 -0.01 0.06 -0.04 2.03 1.97 1xr5A1 PRO 379 HG3 -0.07 -0.00 0.04 -0.04 2.03 1.96 1xr5A1 PRO 379 HD2 0.01 0.06 0.20 -0.04 3.68 3.91 1xr5A1 PRO 379 HD3 0.04 0.18 -0.02 -0.04 3.65 3.81 1xr5A1 ASP 380 H -0.06 0.69 0.27 -0.55 8.40 8.75 1xr5A1 ASP 380 HA -0.32 -0.00 0.27 -0.75 4.63 3.82 1xr5A1 ASP 380 HB2 0.14 0.08 0.03 -0.04 2.71 2.93 1xr5A1 ASP 380 HB3 0.12 0.26 -0.07 -0.04 2.70 2.98 1xr5A1 GLN 381 H -0.03 0.03 0.11 -0.55 8.47 8.03 1xr5A1 GLN 381 HA -0.08 0.20 0.42 -0.75 4.36 4.14 1xr5A1 GLN 381 HB2 -0.00 -0.12 0.15 -0.04 2.15 2.14 1xr5A1 GLN 381 HB3 -0.04 0.02 -0.02 -0.04 2.02 1.94 1xr5A1 GLN 381 HG2 -0.03 0.07 0.02 -0.04 2.40 2.41 1xr5A1 GLN 381 HG3 -0.01 -0.06 0.04 -0.04 2.39 2.32 1xr5A1 GLN 381 HE21 -0.03 0.00 0.00 -0.04 6.97 6.90 1xr5A1 GLN 381 HE22 -0.02 -0.06 0.01 -0.04 7.69 7.57 1xr5A1 GLN 382 H -0.05 -0.01 0.00 -0.55 8.47 7.86 1xr5A1 GLN 382 HA -0.26 0.10 0.43 -0.75 4.36 3.88 1xr5A1 GLN 382 HB2 -0.16 -0.06 0.12 -0.04 2.15 2.01 1xr5A1 GLN 382 HB3 -0.68 -0.02 0.07 -0.04 2.02 1.35 1xr5A1 GLN 382 HG2 -0.98 0.04 -0.07 -0.04 2.40 1.36 1xr5A1 GLN 382 HG3 -0.30 -0.00 0.03 -0.04 2.39 2.08 1xr5A1 GLN 382 HE21 0.15 -0.01 -0.02 -0.04 6.97 7.05 1xr5A1 GLN 382 HE22 -0.17 0.02 -0.02 -0.04 7.69 7.48 1xr5A1 PHE 383 H 0.02 0.02 -0.21 -0.55 8.34 7.62 1xr5A1 PHE 383 HA 0.10 0.25 0.82 -0.75 4.62 5.03 1xr5A1 PHE 383 HB2 0.10 -0.02 0.20 -0.04 3.15 3.38 1xr5A1 PHE 383 HB3 0.35 0.03 0.07 -0.04 3.06 3.47 1xr5A1 PHE 383 HD2 0.15 0.02 -0.01 -0.04 7.28 7.40 1xr5A1 PHE 383 HE2 0.08 0.00 -0.03 -0.04 7.38 7.39 1xr5A1 PHE 383 HZ 0.05 -0.00 -0.03 -0.04 7.32 7.30 1xr5A1 PRO 384 HA -0.24 0.32 0.24 -0.51 4.44 4.24 1xr5A1 PRO 384 HB2 -0.42 -0.02 -0.01 -0.04 2.28 1.79 1xr5A1 PRO 384 HB3 -0.29 0.09 0.05 -0.04 2.02 1.83 1xr5A1 PRO 384 HG2 -1.23 -0.03 -0.00 -0.04 2.03 0.73 1xr5A1 PRO 384 HG3 -0.39 0.03 0.02 -0.04 2.03 1.65 1xr5A1 PRO 384 HD2 -0.73 0.04 0.17 -0.04 3.68 3.12 1xr5A1 PRO 384 HD3 -0.32 0.34 -0.25 -0.04 3.65 3.38 1xr5A1 PHE 385 H -0.70 -0.02 -0.66 -0.55 8.34 6.41 1xr5A1 PHE 385 HA -0.06 0.11 0.38 -0.75 4.62 4.30 1xr5A1 PHE 385 HB2 -0.07 0.03 -0.10 -0.04 3.15 2.96 1xr5A1 PHE 385 HB3 -0.06 0.02 0.02 -0.04 3.06 3.01 1xr5A1 PHE 385 HD2 0.02 0.03 -0.08 -0.04 7.28 7.20 1xr5A1 PHE 385 HE2 0.09 0.00 0.02 -0.04 7.38 7.45 1xr5A1 PHE 385 HZ 0.02 0.02 0.03 -0.04 7.32 7.35 1xr5A1 LEU 386 H 0.11 0.25 -0.03 -0.55 8.37 8.15 1xr5A1 LEU 386 HA -0.03 0.17 0.81 -0.75 4.35 4.55 1xr5A1 LEU 386 HB2 0.19 -0.02 0.11 -0.04 1.64 1.88 1xr5A1 LEU 386 HB3 -0.11 0.05 0.00 -0.04 1.64 1.54 1xr5A1 LEU 386 HG -0.12 -0.10 0.01 -0.04 1.64 1.40 1xr5A1 LEU 386 HD13 -0.55 -0.02 0.02 -0.04 0.93 0.34 1xr5A1 LEU 386 HD23 -1.18 0.04 0.00 -0.04 0.89 -0.28 1xr5A1 VAL 387 H 0.36 0.24 0.12 -0.55 8.24 8.40 1xr5A1 VAL 387 HA 0.17 0.08 0.77 -0.75 4.13 4.39 1xr5A1 VAL 387 HB 0.33 -0.05 -0.35 -0.04 2.12 2.01 1xr5A1 VAL 387 HG13 0.37 0.02 -0.38 -0.04 0.97 0.93 1xr5A1 VAL 387 HG23 0.00 0.03 -0.29 -0.04 0.95 0.65 1xr5A1 HIS 388 H 0.15 0.57 0.14 -0.55 8.41 8.73 1xr5A1 HIS 388 HA 0.02 0.14 0.60 -0.75 4.63 4.64 1xr5A1 HIS 388 HB2 -0.07 0.19 0.16 -0.04 3.26 3.50 1xr5A1 HIS 388 HB3 -0.17 0.02 -0.14 -0.04 3.20 2.86 1xr5A1 HIS 388 HD2 -0.33 0.18 -0.00 -0.04 6.97 6.77 1xr5A1 HIS 388 HE1 -0.55 -0.07 -0.05 -0.04 7.75 7.03 1xr5A1 PRO 389 HA -0.39 0.33 0.74 -0.51 4.44 4.60 1xr5A1 PRO 389 HB2 -0.87 -0.06 0.03 -0.04 2.28 1.33 1xr5A1 PRO 389 HB3 -1.86 0.04 -0.02 -0.04 2.02 0.14 1xr5A1 PRO 389 HG2 -0.59 -0.14 -0.22 -0.04 2.03 1.05 1xr5A1 PRO 389 HG3 -0.64 0.24 -0.27 -0.04 2.03 1.31 1xr5A1 PRO 389 HD2 -0.85 0.01 0.22 -0.04 3.68 3.02 1xr5A1 PRO 389 HD3 0.13 0.37 0.29 -0.04 3.65 4.39 1xr5A1 VAL 390 H -0.03 0.51 -0.05 -0.55 8.24 8.12 1xr5A1 VAL 390 HA -0.22 0.21 0.76 -0.75 4.13 4.14 1xr5A1 VAL 390 HB 0.11 -0.04 0.00 -0.04 2.12 2.14 1xr5A1 VAL 390 HG13 -0.01 -0.02 -0.22 -0.04 0.97 0.67 1xr5A1 VAL 390 HG23 -0.04 0.01 -0.34 -0.04 0.95 0.54 1xr5A1 MET 391 H -0.27 0.27 -0.05 -0.55 8.47 7.88 1xr5A1 MET 391 HA -0.13 0.19 0.66 -0.75 4.52 4.49 1xr5A1 MET 391 HB2 -0.23 0.02 0.05 -0.04 2.15 1.95 1xr5A1 MET 391 HB3 -0.21 -0.01 0.06 -0.04 2.03 1.83 1xr5A1 MET 391 HG2 -0.16 -0.07 -0.14 -0.04 2.63 2.22 1xr5A1 MET 391 HG3 -0.13 0.06 -0.11 -0.04 2.56 2.34 1xr5A1 MET 391 HE3 -0.13 0.04 -0.01 -0.04 2.10 1.96 1xr5A1 PRO 392 HA -0.00 0.10 0.31 -0.51 4.44 4.33 1xr5A1 PRO 392 HB2 -0.02 -0.25 0.08 -0.04 2.28 2.05 1xr5A1 PRO 392 HB3 0.08 0.04 0.15 -0.04 2.02 2.24 1xr5A1 PRO 392 HG2 -0.00 0.00 0.11 -0.04 2.03 2.10 1xr5A1 PRO 392 HG3 0.21 0.15 0.14 -0.04 2.03 2.48 1xr5A1 PRO 392 HD2 -0.07 0.01 0.26 -0.04 3.68 3.84 1xr5A1 PRO 392 HD3 -0.06 0.36 0.50 -0.04 3.65 4.42 1xr5A1 MET 393 H -0.11 0.18 0.19 -0.55 8.47 8.18 1xr5A1 MET 393 HA -0.36 0.16 0.42 -0.75 4.52 3.98 1xr5A1 MET 393 HB2 -0.17 0.05 0.15 -0.04 2.15 2.14 1xr5A1 MET 393 HB3 -0.26 0.01 0.03 -0.04 2.03 1.77 1xr5A1 MET 393 HG2 -0.13 0.02 0.01 -0.04 2.63 2.49 1xr5A1 MET 393 HG3 -0.77 -0.02 0.07 -0.04 2.56 1.79 1xr5A1 MET 393 HE3 -0.70 -0.00 -0.03 -0.04 2.10 1.33 1xr5A1 LYS 394 H -0.11 0.07 -0.18 -0.55 8.42 7.65 1xr5A1 LYS 394 HA -0.02 0.16 0.47 -0.75 4.32 4.18 1xr5A1 LYS 394 HB2 -0.00 -0.00 -0.01 -0.04 1.87 1.81 1xr5A1 LYS 394 HB3 0.04 0.03 0.01 -0.04 1.79 1.83 1xr5A1 LYS 394 HG2 0.04 0.06 0.02 -0.04 1.46 1.53 1xr5A1 LYS 394 HG3 -0.01 -0.08 0.07 -0.04 1.46 1.39 1xr5A1 LYS 394 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.66 1xr5A1 LYS 394 HD3 0.03 0.02 -0.01 -0.04 1.68 1.68 1xr5A1 LYS 394 HE2 0.03 0.03 0.01 -0.04 2.99 3.02 1xr5A1 LYS 394 HE3 0.03 -0.05 0.04 -0.04 2.99 2.97 1xr5A1 ASP 395 H -0.07 0.16 -0.23 -0.55 8.40 7.70 1xr5A1 ASP 395 HA -0.01 0.02 0.33 -0.75 4.63 4.21 1xr5A1 ASP 395 HB2 -0.09 0.21 0.03 -0.04 2.71 2.82 1xr5A1 ASP 395 HB3 -0.06 0.02 -0.03 -0.04 2.70 2.58 1xr5A1 ILE 396 H -0.18 0.30 -0.37 -0.55 8.25 7.45 1xr5A1 ILE 396 HA -0.10 0.05 0.43 -0.75 4.18 3.81 1xr5A1 ILE 396 HB -0.38 0.05 0.08 -0.04 1.89 1.60 1xr5A1 ILE 396 HG12 -0.18 -0.04 -0.03 -0.04 1.49 1.20 1xr5A1 ILE 396 HG13 -0.19 0.03 -0.11 -0.04 1.21 0.90 1xr5A1 ILE 396 HG23 -0.40 -0.01 -0.11 -0.04 0.93 0.37 1xr5A1 ILE 396 HD13 -0.28 0.01 -0.16 -0.04 0.88 0.41 1xr5A1 HIS 397 H -0.19 0.51 -0.13 -0.55 8.41 8.06 1xr5A1 HIS 397 HA -0.29 0.00 0.50 -0.75 4.63 4.09 1xr5A1 HIS 397 HB2 0.02 0.05 0.26 -0.04 3.26 3.56 1xr5A1 HIS 397 HB3 0.08 0.12 0.06 -0.04 3.20 3.43 1xr5A1 HIS 397 HD2 -0.37 -0.06 -0.04 -0.04 6.97 6.46 1xr5A1 HIS 397 HE1 0.14 -0.06 -0.03 -0.04 7.75 7.75 1xr5A1 GLU 398 H 0.09 0.49 -0.22 -0.55 8.60 8.42 1xr5A1 GLU 398 HA 0.24 0.08 0.22 -0.75 4.29 4.07 1xr5A1 GLU 398 HB2 0.10 0.15 0.11 -0.04 2.09 2.40 1xr5A1 GLU 398 HB3 0.10 0.01 -0.07 -0.04 1.99 1.99 1xr5A1 GLU 398 HG2 0.12 -0.07 -0.03 -0.04 2.34 2.32 1xr5A1 GLU 398 HG3 0.24 0.10 0.03 -0.04 2.34 2.66 1xr5A1 SER 399 H 0.09 0.26 -0.52 -0.55 8.46 7.75 1xr5A1 SER 399 HA 0.21 0.05 0.58 -0.75 4.49 4.58 1xr5A1 SER 399 HB2 0.09 -0.04 0.04 -0.04 3.95 4.00 1xr5A1 SER 399 HB3 0.06 0.11 0.11 -0.04 3.93 4.17 1xr5A1 ILE 400 H 0.10 0.41 -0.18 -0.55 8.25 8.03 1xr5A1 ILE 400 HA 0.27 0.06 0.38 -0.75 4.18 4.13 1xr5A1 ILE 400 HB -0.10 0.12 0.12 -0.04 1.89 1.98 1xr5A1 ILE 400 HG12 -0.33 -0.10 0.05 -0.04 1.49 1.07 1xr5A1 ILE 400 HG13 -0.21 -0.03 0.06 -0.04 1.21 1.00 1xr5A1 ILE 400 HG23 -0.21 0.04 -0.11 -0.04 0.93 0.60 1xr5A1 ILE 400 HD13 -0.54 -0.00 -0.00 -0.04 0.88 0.29 1xr5A1 ARG 401 H 0.26 0.28 -0.54 -0.55 8.46 7.91 1xr5A1 ARG 401 HA 0.20 -0.09 0.11 -0.75 4.34 3.81 1xr5A1 ARG 401 HB2 0.20 0.10 -0.14 -0.04 1.90 2.02 1xr5A1 ARG 401 HB3 0.06 -0.06 0.00 -0.04 1.80 1.76 1xr5A1 ARG 401 HG2 0.24 0.11 -0.22 -0.04 1.67 1.77 1xr5A1 ARG 401 HG3 0.22 0.06 -0.15 -0.04 1.67 1.77 1xr5A1 ARG 401 HD2 0.22 -0.01 -0.63 -0.04 3.22 2.76 1xr5A1 ARG 401 HD3 0.26 -0.07 -0.32 -0.04 3.22 3.04 1xr5A1 TRP 402 H 0.37 0.38 -0.50 -0.55 7.97 7.68 1xr5A1 TRP 402 HA 0.03 0.09 0.87 -0.75 4.62 4.85 1xr5A1 TRP 402 HB2 0.03 0.02 -0.11 -0.04 3.23 3.13 1xr5A1 TRP 402 HB3 0.00 -0.06 -0.03 -0.04 3.23 3.10 1xr5A1 TRP 402 HD1 0.09 0.16 -0.22 -0.04 7.22 7.21 1xr5A1 TRP 402 HE1 0.11 0.14 -0.12 -0.04 10.20 10.29 1xr5A1 TRP 402 HE3 -0.06 0.00 -0.59 -0.04 7.59 6.90 1xr5A1 TRP 402 HZ2 0.04 0.13 0.03 -0.04 7.44 7.60 1xr5A1 TRP 402 HZ3 -0.14 0.02 -0.10 -0.04 7.13 6.87 1xr5A1 TRP 402 HH2 -0.10 -0.03 0.02 -0.04 7.19 7.03 1xr5A1 THR 403 H 0.29 0.56 0.21 -0.55 8.28 8.79 1xr5A1 THR 403 HA 0.02 0.05 0.61 -0.75 4.39 4.31 1xr5A1 THR 403 HB 0.13 0.16 -0.32 -0.04 4.32 4.26 1xr5A1 THR 403 HG23 0.05 0.01 -0.31 -0.04 1.22 0.93 1xr5A1 LYS 404 H -0.03 0.09 0.06 -0.55 8.42 7.99 1xr5A1 LYS 404 HA 0.03 0.35 0.68 -0.75 4.32 4.62 1xr5A1 LYS 404 HB2 -0.03 -0.03 0.13 -0.04 1.87 1.89 1xr5A1 LYS 404 HB3 -0.02 -0.01 0.02 -0.04 1.79 1.74 1xr5A1 LYS 404 HG2 0.00 0.01 -0.03 -0.04 1.46 1.39 1xr5A1 LYS 404 HG3 0.02 0.01 -0.20 -0.04 1.46 1.25 1xr5A1 LYS 404 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.58 1xr5A1 LYS 404 HD3 -0.02 0.00 -0.01 -0.04 1.68 1.61 1xr5A1 LYS 404 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1xr5A1 LYS 404 HE3 -0.01 -0.07 -0.11 -0.04 2.99 2.76 1xr5A1 ASP 405 H -0.02 0.09 0.06 -0.55 8.40 7.98 1xr5A1 ASP 405 HA -0.07 0.34 0.73 -0.75 4.63 4.88 1xr5A1 ASP 405 HB2 -0.01 -0.18 0.10 -0.04 2.71 2.57 1xr5A1 ASP 405 HB3 -0.03 0.13 0.11 -0.04 2.70 2.87 1xr5A1 PRO 406 HA 0.04 0.04 0.30 -0.51 4.44 4.30 1xr5A1 PRO 406 HB2 -0.00 0.04 0.14 -0.04 2.28 2.41 1xr5A1 PRO 406 HB3 0.01 0.04 0.04 -0.04 2.02 2.06 1xr5A1 PRO 406 HG2 -0.03 0.04 -0.02 -0.04 2.03 1.98 1xr5A1 PRO 406 HG3 -0.04 0.12 -0.02 -0.04 2.03 2.05 1xr5A1 PRO 406 HD2 -0.06 0.13 0.10 -0.04 3.68 3.80 1xr5A1 PRO 406 HD3 -0.07 0.28 -0.13 -0.04 3.65 3.69 1xr5A1 LYS 407 H 0.00 0.13 -0.65 -0.55 8.42 7.35 1xr5A1 LYS 407 HA 0.02 0.21 0.83 -0.75 4.32 4.62 1xr5A1 LYS 407 HB2 0.00 0.05 0.07 -0.04 1.87 1.95 1xr5A1 LYS 407 HB3 0.01 -0.03 0.11 -0.04 1.79 1.83 1xr5A1 LYS 407 HG2 0.02 -0.03 -0.27 -0.04 1.46 1.14 1xr5A1 LYS 407 HG3 0.01 0.03 0.03 -0.04 1.46 1.49 1xr5A1 LYS 407 HD2 0.01 0.02 0.01 -0.04 1.69 1.68 1xr5A1 LYS 407 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 1xr5A1 LYS 407 HE2 0.01 0.02 -0.00 -0.04 2.99 2.97 1xr5A1 LYS 407 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.93 1xr5A1 ASN 408 H 0.02 0.29 0.14 -0.55 8.53 8.44 1xr5A1 ASN 408 HA 0.05 0.07 0.72 -0.75 4.76 4.84 1xr5A1 ASN 408 HB2 0.05 -0.04 0.23 -0.04 2.88 3.07 1xr5A1 ASN 408 HB3 0.03 0.05 0.15 -0.04 2.79 2.98 1xr5A1 ASN 408 HD21 -0.01 -0.00 0.02 -0.04 7.03 7.00 1xr5A1 ASN 408 HD22 0.05 -0.06 0.06 -0.04 7.74 7.75 1xr5A1 THR 409 H 0.07 0.17 -0.96 -0.55 8.28 7.01 1xr5A1 THR 409 HA 0.19 0.09 0.55 -0.75 4.39 4.47 1xr5A1 THR 409 HB 0.11 -0.06 0.02 -0.04 4.32 4.35 1xr5A1 THR 409 HG23 0.08 0.05 -0.16 -0.04 1.22 1.14 1xr5A1 GLN 410 H 0.07 0.19 -0.25 -0.55 8.47 7.94 1xr5A1 GLN 410 HA 0.06 0.21 0.81 -0.75 4.36 4.69 1xr5A1 GLN 410 HB2 0.05 0.08 0.09 -0.04 2.15 2.33 1xr5A1 GLN 410 HB3 0.05 -0.05 0.17 -0.04 2.02 2.14 1xr5A1 GLN 410 HG2 0.03 -0.02 -0.14 -0.04 2.40 2.23 1xr5A1 GLN 410 HG3 0.04 -0.04 -0.14 -0.04 2.39 2.21 1xr5A1 GLN 410 HE21 0.02 -0.03 0.12 -0.04 6.97 7.04 1xr5A1 GLN 410 HE22 0.02 -0.00 0.03 -0.04 7.69 7.70 1xr5A1 ASP 411 H 0.06 0.09 0.04 -0.55 8.40 8.05 1xr5A1 ASP 411 HA 0.05 0.06 0.35 -0.75 4.63 4.33 1xr5A1 ASP 411 HB2 0.06 -0.05 0.20 -0.04 2.71 2.88 1xr5A1 ASP 411 HB3 0.06 0.06 -0.02 -0.04 2.70 2.76 1xr5A1 HIS 412 H 0.17 0.40 -0.41 -0.55 8.41 8.02 1xr5A1 HIS 412 HA 0.03 0.06 0.51 -0.75 4.63 4.47 1xr5A1 HIS 412 HB2 0.04 -0.03 0.08 -0.04 3.26 3.32 1xr5A1 HIS 412 HB3 0.06 0.01 0.10 -0.04 3.20 3.33 1xr5A1 HIS 412 HD2 0.03 -0.05 0.01 -0.04 6.97 6.91 1xr5A1 HIS 412 HE1 0.11 0.27 -0.05 -0.04 7.75 8.03 1xr5A1 VAL 413 H 0.04 0.28 -0.20 -0.55 8.24 7.80 1xr5A1 VAL 413 HA -0.22 0.04 0.48 -0.75 4.13 3.68 1xr5A1 VAL 413 HB -0.02 0.11 0.22 -0.04 2.12 2.38 1xr5A1 VAL 413 HG13 -0.16 -0.01 -0.12 -0.04 0.97 0.63 1xr5A1 VAL 413 HG23 -0.17 -0.01 0.09 -0.04 0.95 0.83 1xr5A1 ARG 414 H 0.02 0.70 -0.10 -0.55 8.46 8.52 1xr5A1 ARG 414 HA 0.05 0.05 0.50 -0.75 4.34 4.18 1xr5A1 ARG 414 HB2 0.03 0.04 0.06 -0.04 1.90 1.99 1xr5A1 ARG 414 HB3 0.03 0.04 0.05 -0.04 1.80 1.89 1xr5A1 ARG 414 HG2 0.03 0.04 -0.36 -0.04 1.67 1.33 1xr5A1 ARG 414 HG3 0.04 -0.06 -0.06 -0.04 1.67 1.55 1xr5A1 ARG 414 HD2 0.03 -0.02 -0.03 -0.04 3.22 3.16 1xr5A1 ARG 414 HD3 0.02 -0.00 -0.05 -0.04 3.22 3.15 1xr5A1 SER 415 H 0.02 0.44 -0.24 -0.55 8.46 8.13 1xr5A1 SER 415 HA 0.03 -0.01 0.39 -0.75 4.49 4.15 1xr5A1 SER 415 HB2 0.04 0.11 0.21 -0.04 3.95 4.27 1xr5A1 SER 415 HB3 0.02 0.17 0.17 -0.04 3.93 4.25 1xr5A1 LEU 416 H -0.05 0.35 -0.43 -0.55 8.37 7.70 1xr5A1 LEU 416 HA -0.06 0.04 0.51 -0.75 4.35 4.09 1xr5A1 LEU 416 HB2 -0.02 0.17 0.13 -0.04 1.64 1.87 1xr5A1 LEU 416 HB3 -0.04 -0.07 0.04 -0.04 1.64 1.53 1xr5A1 LEU 416 HG -0.32 0.20 0.03 -0.04 1.64 1.50 1xr5A1 LEU 416 HD13 -0.32 -0.00 -0.08 -0.04 0.93 0.49 1xr5A1 LEU 416 HD23 -0.08 -0.02 -0.02 -0.04 0.89 0.73 1xr5A1 CYS 417 H 0.13 0.46 -0.19 -0.55 8.50 8.36 1xr5A1 CYS 417 HA 0.45 -0.01 0.64 -0.75 4.58 4.90 1xr5A1 CYS 417 HB2 0.19 0.23 0.23 -0.04 2.97 3.58 1xr5A1 CYS 417 HB3 0.45 -0.07 0.07 -0.04 2.97 3.38 1xr5A1 MET 418 H 0.12 0.43 -0.17 -0.55 8.47 8.30 1xr5A1 MET 418 HA 0.33 0.00 0.32 -0.75 4.52 4.41 1xr5A1 MET 418 HB2 0.06 0.13 0.01 -0.04 2.15 2.31 1xr5A1 MET 418 HB3 0.14 -0.03 0.10 -0.04 2.03 2.19 1xr5A1 MET 418 HG2 0.08 0.12 0.10 -0.04 2.63 2.89 1xr5A1 MET 418 HG3 0.05 -0.01 0.05 -0.04 2.56 2.61 1xr5A1 MET 418 HE3 0.03 -0.01 -0.03 -0.04 2.10 2.05 1xr5A1 LEU 419 H 0.04 0.14 -0.64 -0.55 8.37 7.37 1xr5A1 LEU 419 HA -0.24 0.17 0.82 -0.75 4.35 4.35 1xr5A1 LEU 419 HB2 -0.11 0.10 0.12 -0.04 1.64 1.71 1xr5A1 LEU 419 HB3 -0.19 -0.03 -0.01 -0.04 1.64 1.37 1xr5A1 LEU 419 HG -0.21 -0.01 0.01 -0.04 1.64 1.39 1xr5A1 LEU 419 HD13 -0.07 0.09 -0.12 -0.04 0.93 0.79 1xr5A1 LEU 419 HD23 -0.12 -0.01 -0.03 -0.04 0.89 0.69 1xr5A1 ALA 420 H 0.01 0.38 0.02 -0.55 8.40 8.26 1xr5A1 ALA 420 HA -0.22 0.07 0.30 -0.75 4.34 3.74 1xr5A1 ALA 420 HB3 -0.26 0.00 0.14 -0.04 1.41 1.25 1xr5A1 TRP 421 H 0.29 0.56 -0.08 -0.55 7.97 8.19 1xr5A1 TRP 421 HA 0.06 -0.05 0.17 -0.75 4.62 4.04 1xr5A1 TRP 421 HB2 -0.66 -0.13 0.02 -0.04 3.23 2.42 1xr5A1 TRP 421 HB3 -0.70 0.13 0.09 -0.04 3.23 2.71 1xr5A1 TRP 421 HD1 -0.13 0.15 0.01 -0.04 7.22 7.20 1xr5A1 TRP 421 HE1 -0.12 0.09 0.01 -0.04 10.20 10.14 1xr5A1 TRP 421 HE3 -0.65 -0.13 -0.18 -0.04 7.59 6.59 1xr5A1 TRP 421 HZ2 -0.93 0.05 -0.05 -0.04 7.44 6.47 1xr5A1 TRP 421 HZ3 -0.50 -0.07 -0.07 -0.04 7.13 6.44 1xr5A1 TRP 421 HH2 -0.73 0.02 -0.03 -0.04 7.19 6.40 1xr5A1 HIS 422 H -0.84 0.31 -0.53 -0.55 8.41 6.81 1xr5A1 HIS 422 HA -1.78 -0.02 0.39 -0.75 4.63 2.47 1xr5A1 HIS 422 HB2 -0.73 0.23 0.07 -0.04 3.26 2.80 1xr5A1 HIS 422 HB3 -0.69 -0.05 -0.16 -0.04 3.20 2.26 1xr5A1 HIS 422 HD2 -1.40 -0.01 -0.07 -0.04 6.97 5.45 1xr5A1 HIS 422 HE1 -0.97 0.02 0.08 -0.04 7.75 6.84 1xr5A1 SER 423 H -0.19 0.60 -0.30 -0.55 8.46 8.02 1xr5A1 SER 423 HA -0.09 0.07 0.48 -0.75 4.49 4.20 1xr5A1 SER 423 HB2 -0.03 0.04 0.06 -0.04 3.95 3.98 1xr5A1 SER 423 HB3 -0.05 -0.13 0.06 -0.04 3.93 3.77 1xr5A1 GLY 424 H 0.04 0.41 -0.26 -0.55 8.43 8.06 1xr5A1 GLY 424 HA2 0.15 0.06 0.25 -0.51 4.01 3.95 1xr5A1 GLY 424 HA3 0.04 0.17 0.79 -0.51 4.01 4.50 1xr5A1 GLU 425 H -0.14 0.19 0.14 -0.55 8.60 8.24 1xr5A1 GLU 425 HA -0.58 0.04 0.38 -0.75 4.29 3.37 1xr5A1 GLU 425 HB2 -0.87 0.05 0.15 -0.04 2.09 1.38 1xr5A1 GLU 425 HB3 -0.25 -0.01 0.15 -0.04 1.99 1.84 1xr5A1 GLU 425 HG2 -0.18 0.04 -0.12 -0.04 2.34 2.05 1xr5A1 GLU 425 HG3 -0.40 -0.06 0.04 -0.04 2.34 1.88 1xr5A1 LYS 426 H -0.06 0.13 -0.10 -0.55 8.42 7.84 1xr5A1 LYS 426 HA -0.01 0.05 0.31 -0.75 4.32 3.92 1xr5A1 LYS 426 HB2 -0.01 -0.01 0.10 -0.04 1.87 1.91 1xr5A1 LYS 426 HB3 0.01 0.07 -0.03 -0.04 1.79 1.80 1xr5A1 LYS 426 HG2 0.01 0.02 -0.01 -0.04 1.46 1.44 1xr5A1 LYS 426 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.43 1xr5A1 LYS 426 HD2 -0.00 0.01 -0.00 -0.04 1.69 1.66 1xr5A1 LYS 426 HD3 -0.01 0.00 0.01 -0.04 1.68 1.65 1xr5A1 LYS 426 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.96 1xr5A1 LYS 426 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.89 1xr5A1 GLU 427 H 0.05 0.18 -0.29 -0.55 8.60 8.00 1xr5A1 GLU 427 HA 0.08 0.06 0.43 -0.75 4.29 4.12 1xr5A1 GLU 427 HB2 0.04 0.08 -0.05 -0.04 2.09 2.12 1xr5A1 GLU 427 HB3 0.06 0.05 -0.11 -0.04 1.99 1.94 1xr5A1 GLU 427 HG2 0.04 -0.03 -0.02 -0.04 2.34 2.29 1xr5A1 GLU 427 HG3 0.01 0.05 -0.01 -0.04 2.34 2.35 1xr5A1 TYR 428 H 0.24 0.57 -0.09 -0.55 8.29 8.45 1xr5A1 TYR 428 HA 0.21 0.04 0.34 -0.75 4.56 4.39 1xr5A1 TYR 428 HB2 0.27 0.06 0.00 -0.04 3.06 3.35 1xr5A1 TYR 428 HB3 0.24 0.02 0.08 -0.04 2.98 3.28 1xr5A1 TYR 428 HD2 0.24 -0.04 -0.12 -0.04 7.15 7.18 1xr5A1 TYR 428 HE2 0.19 0.00 0.06 -0.04 6.85 7.07 1xr5A1 ASN 429 H 0.16 0.54 -0.15 -0.55 8.53 8.53 1xr5A1 ASN 429 HA 0.04 0.03 0.56 -0.75 4.76 4.63 1xr5A1 ASN 429 HB2 0.05 0.14 0.11 -0.04 2.88 3.14 1xr5A1 ASN 429 HB3 0.04 -0.00 -0.00 -0.04 2.79 2.79 1xr5A1 ASN 429 HD21 0.03 -0.09 0.00 -0.04 7.03 6.93 1xr5A1 ASN 429 HD22 0.01 0.03 -0.03 -0.04 7.74 7.71 1xr5A1 GLU 430 H 0.08 0.40 -0.10 -0.55 8.60 8.44 1xr5A1 GLU 430 HA 0.04 0.03 0.51 -0.75 4.29 4.11 1xr5A1 GLU 430 HB2 0.11 0.12 0.19 -0.04 2.09 2.48 1xr5A1 GLU 430 HB3 0.10 -0.01 0.01 -0.04 1.99 2.04 1xr5A1 GLU 430 HG2 0.03 -0.05 0.06 -0.04 2.34 2.34 1xr5A1 GLU 430 HG3 0.05 0.14 0.07 -0.04 2.34 2.56 1xr5A1 PHE 431 H 0.20 0.36 -0.36 -0.55 8.34 7.99 1xr5A1 PHE 431 HA 0.21 0.05 0.41 -0.75 4.62 4.54 1xr5A1 PHE 431 HB2 0.08 0.04 0.07 -0.04 3.15 3.30 1xr5A1 PHE 431 HB3 -0.13 0.11 0.22 -0.04 3.06 3.22 1xr5A1 PHE 431 HD2 -0.09 0.00 -0.00 -0.04 7.28 7.15 1xr5A1 PHE 431 HE2 -0.31 0.01 -0.11 -0.04 7.38 6.93 1xr5A1 PHE 431 HZ -0.24 0.01 -0.09 -0.04 7.32 6.97 1xr5A1 ILE 432 H -0.18 0.57 0.09 -0.55 8.25 8.17 1xr5A1 ILE 432 HA -0.44 0.04 0.45 -0.75 4.18 3.48 1xr5A1 ILE 432 HB -0.16 0.02 0.03 -0.04 1.89 1.74 1xr5A1 ILE 432 HG12 -0.24 0.18 0.20 -0.04 1.49 1.59 1xr5A1 ILE 432 HG13 -0.09 0.06 -0.07 -0.04 1.21 1.07 1xr5A1 ILE 432 HG23 -0.41 0.02 0.04 -0.04 0.93 0.54 1xr5A1 ILE 432 HD13 0.02 -0.02 -0.04 -0.04 0.88 0.80 1xr5A1 GLN 433 H -0.06 0.46 -0.38 -0.55 8.47 7.94 1xr5A1 GLN 433 HA -0.05 0.03 0.46 -0.75 4.36 4.05 1xr5A1 GLN 433 HB2 -0.02 0.00 0.11 -0.04 2.15 2.20 1xr5A1 GLN 433 HB3 -0.02 0.07 0.16 -0.04 2.02 2.20 1xr5A1 GLN 433 HG2 -0.03 -0.02 -0.08 -0.04 2.40 2.23 1xr5A1 GLN 433 HG3 -0.02 -0.06 -0.02 -0.04 2.39 2.26 1xr5A1 GLN 433 HE21 -0.04 -0.02 -0.06 -0.04 6.97 6.81 1xr5A1 GLN 433 HE22 -0.05 -0.01 -0.18 -0.04 7.69 7.42 1xr5A1 LYS 434 H -0.06 0.48 -0.22 -0.55 8.42 8.07 1xr5A1 LYS 434 HA -0.14 0.03 0.46 -0.75 4.32 3.91 1xr5A1 LYS 434 HB2 -0.10 0.16 0.23 -0.04 1.87 2.12 1xr5A1 LYS 434 HB3 -0.63 -0.03 -0.05 -0.04 1.79 1.04 1xr5A1 LYS 434 HG2 -0.20 -0.05 0.06 -0.04 1.46 1.23 1xr5A1 LYS 434 HG3 -0.09 0.03 0.08 -0.04 1.46 1.43 1xr5A1 LYS 434 HD2 -0.07 -0.05 0.00 -0.04 1.69 1.54 1xr5A1 LYS 434 HD3 -0.54 0.06 0.02 -0.04 1.68 1.17 1xr5A1 LYS 434 HE2 -0.18 -0.01 0.05 -0.04 2.99 2.81 1xr5A1 LYS 434 HE3 -0.08 -0.08 0.02 -0.04 2.99 2.81 1xr5A1 ILE 435 H -0.13 0.57 -0.07 -0.55 8.25 8.06 1xr5A1 ILE 435 HA 0.10 -0.03 0.47 -0.75 4.18 3.97 1xr5A1 ILE 435 HB -0.26 0.13 0.15 -0.04 1.89 1.86 1xr5A1 ILE 435 HG12 -0.58 -0.07 0.02 -0.04 1.49 0.83 1xr5A1 ILE 435 HG13 -0.44 0.16 0.03 -0.04 1.21 0.92 1xr5A1 ILE 435 HG23 -0.15 -0.02 -0.13 -0.04 0.93 0.59 1xr5A1 ILE 435 HD13 -1.08 -0.03 -0.09 -0.04 0.88 -0.36 1xr5A1 ARG 436 H -0.06 0.38 -0.54 -0.55 8.46 7.69 1xr5A1 ARG 436 HA 0.02 -0.05 0.09 -0.75 4.34 3.65 1xr5A1 ARG 436 HB2 -0.04 0.09 0.11 -0.04 1.90 2.02 1xr5A1 ARG 436 HB3 -0.02 -0.08 0.07 -0.04 1.80 1.73 1xr5A1 ARG 436 HG2 -0.01 0.09 -0.36 -0.04 1.67 1.35 1xr5A1 ARG 436 HG3 -0.06 0.06 -0.06 -0.04 1.67 1.57 1xr5A1 ARG 436 HD2 -0.01 0.08 -0.00 -0.04 3.22 3.24 1xr5A1 ARG 436 HD3 -0.03 -0.09 -0.06 -0.04 3.22 3.00 1xr5A1 THR 437 H -0.03 0.28 -0.60 -0.55 8.28 7.38 1xr5A1 THR 437 HA -0.03 0.02 0.59 -0.75 4.39 4.21 1xr5A1 THR 437 HB -0.06 -0.03 0.05 -0.04 4.32 4.25 1xr5A1 THR 437 HG23 -0.06 -0.04 0.01 -0.04 1.22 1.09 1xr5A1 THR 438 H 0.03 0.31 -0.09 -0.55 8.28 7.98 1xr5A1 THR 438 HA -0.05 0.07 0.46 -0.75 4.39 4.12 1xr5A1 THR 438 HB -0.14 -0.16 0.14 -0.04 4.32 4.12 1xr5A1 THR 438 HG23 -0.07 0.04 0.01 -0.04 1.22 1.16 1xr5A1 ASP 439 H -0.05 0.11 0.19 -0.55 8.40 8.10 1xr5A1 ASP 439 HA -0.01 0.22 0.38 -0.75 4.63 4.46 1xr5A1 ASP 439 HB2 -0.04 -0.06 0.18 -0.04 2.71 2.75 1xr5A1 ASP 439 HB3 -0.02 0.02 0.01 -0.04 2.70 2.68 1xr5A1 ILE 440 H -0.05 0.06 0.04 -0.55 8.25 7.75 1xr5A1 ILE 440 HA 0.01 0.13 0.64 -0.75 4.18 4.20 1xr5A1 ILE 440 HB -0.03 0.01 0.09 -0.04 1.89 1.92 1xr5A1 ILE 440 HG12 0.01 0.03 0.01 -0.04 1.49 1.50 1xr5A1 ILE 440 HG13 0.06 0.02 -0.08 -0.04 1.21 1.17 1xr5A1 ILE 440 HG23 -0.09 0.00 -0.04 -0.04 0.93 0.76 1xr5A1 ILE 440 HD13 0.02 -0.00 0.05 -0.04 0.88 0.91 1xr5A1 GLY 441 H 0.03 -0.01 -0.56 -0.55 8.43 7.34 1xr5A1 GLY 441 HA2 0.21 -0.01 0.33 -0.51 4.01 4.03 1xr5A1 GLY 441 HA3 0.17 0.38 0.18 -0.51 4.01 4.23 1xr5A1 LYS 442 H 0.02 0.31 -0.28 -0.55 8.42 7.91 1xr5A1 LYS 442 HA 0.01 0.08 0.41 -0.75 4.32 4.06 1xr5A1 LYS 442 HB2 0.00 0.15 0.11 -0.04 1.87 2.09 1xr5A1 LYS 442 HB3 0.00 0.06 0.11 -0.04 1.79 1.92 1xr5A1 LYS 442 HG2 -0.00 -0.05 -0.01 -0.04 1.46 1.36 1xr5A1 LYS 442 HG3 0.00 -0.02 -0.27 -0.04 1.46 1.13 1xr5A1 LYS 442 HD2 0.00 0.04 0.11 -0.04 1.69 1.80 1xr5A1 LYS 442 HD3 -0.00 0.02 0.05 -0.04 1.68 1.70 1xr5A1 LYS 442 HE2 0.00 -0.04 0.01 -0.04 2.99 2.92 1xr5A1 LYS 442 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.91 1xr5A1 CYS 443 H 0.02 0.13 -0.32 -0.55 8.50 7.78 1xr5A1 CYS 443 HA 0.01 0.04 0.43 -0.75 4.58 4.30 1xr5A1 CYS 443 HB2 0.02 0.06 0.07 -0.04 2.97 3.08 1xr5A1 CYS 443 HB3 0.01 -0.07 0.01 -0.04 2.97 2.88 1xr5A1 LEU 444 H 0.04 0.28 -0.40 -0.55 8.37 7.74 1xr5A1 LEU 444 HA 0.03 -0.09 0.45 -0.75 4.35 3.98 1xr5A1 LEU 444 HB2 0.03 0.23 0.03 -0.04 1.64 1.89 1xr5A1 LEU 444 HB3 0.03 -0.06 -0.09 -0.04 1.64 1.47 1xr5A1 LEU 444 HG 0.09 0.30 0.05 -0.04 1.64 2.03 1xr5A1 LEU 444 HD13 0.12 -0.02 -0.04 -0.04 0.93 0.94 1xr5A1 LEU 444 HD23 0.06 -0.06 -0.07 -0.04 0.89 0.78 1xr5A1 ILE 445 H 0.02 0.05 0.16 -0.55 8.25 7.93 1xr5A1 ILE 445 HA 0.01 0.17 0.79 -0.75 4.18 4.40 1xr5A1 ILE 445 HB 0.01 0.00 0.06 -0.04 1.89 1.93 1xr5A1 ILE 445 HG12 0.01 -0.02 0.04 -0.04 1.49 1.48 1xr5A1 ILE 445 HG13 0.02 -0.06 0.16 -0.04 1.21 1.28 1xr5A1 ILE 445 HG23 0.01 0.02 0.03 -0.04 0.93 0.95 1xr5A1 ILE 445 HD13 0.01 -0.00 -0.24 -0.04 0.88 0.61 1xr5A1 LEU 446 H 0.02 0.22 0.10 -0.55 8.37 8.16 1xr5A1 LEU 446 HA 0.04 0.18 0.87 -0.75 4.35 4.69 1xr5A1 LEU 446 HB2 0.01 -0.01 -0.01 -0.04 1.64 1.60 1xr5A1 LEU 446 HB3 0.06 0.07 -0.03 -0.04 1.64 1.69 1xr5A1 LEU 446 HG -0.07 -0.03 -0.07 -0.04 1.64 1.42 1xr5A1 LEU 446 HD13 -0.00 0.02 -0.20 -0.04 0.93 0.70 1xr5A1 LEU 446 HD23 -0.03 0.00 -0.27 -0.04 0.89 0.56 1xr5A1 PRO 447 HA 0.02 0.03 0.60 -0.51 4.44 4.58 1xr5A1 PRO 447 HB2 -0.05 0.03 -0.07 -0.04 2.28 2.14 1xr5A1 PRO 447 HB3 -0.03 0.02 0.05 -0.04 2.02 2.01 1xr5A1 PRO 447 HG2 0.06 0.03 0.04 -0.04 2.03 2.12 1xr5A1 PRO 447 HG3 0.02 0.06 0.05 -0.04 2.03 2.11 1xr5A1 PRO 447 HD2 0.15 0.09 0.20 -0.04 3.68 4.08 1xr5A1 PRO 447 HD3 0.06 0.18 0.22 -0.04 3.65 4.07 1xr5A1 GLU 448 H 0.02 0.10 0.18 -0.55 8.60 8.36 1xr5A1 GLU 448 HA 0.19 0.18 0.59 -0.75 4.29 4.50 1xr5A1 GLU 448 HB2 0.02 -0.06 0.10 -0.04 2.09 2.11 1xr5A1 GLU 448 HB3 0.08 -0.08 0.12 -0.04 1.99 2.07 1xr5A1 GLU 448 HG2 0.06 0.12 0.03 -0.04 2.34 2.50 1xr5A1 GLU 448 HG3 0.03 0.03 0.06 -0.04 2.34 2.42 1xr5A1 TYR 449 H 0.24 0.19 0.14 -0.55 8.29 8.32 1xr5A1 TYR 449 HA -0.40 0.14 0.27 -0.75 4.56 3.82 1xr5A1 TYR 449 HB2 0.10 0.08 0.12 -0.04 3.06 3.32 1xr5A1 TYR 449 HB3 0.03 -0.03 0.15 -0.04 2.98 3.09 1xr5A1 TYR 449 HD2 -0.02 0.02 -0.12 -0.04 7.15 6.98 1xr5A1 TYR 449 HE2 0.18 0.13 -0.08 -0.04 6.85 7.04 1xr5A1 SER 450 H 0.10 0.12 -0.08 -0.55 8.46 8.04 1xr5A1 SER 450 HA -0.08 0.08 0.38 -0.75 4.49 4.11 1xr5A1 SER 450 HB2 -0.00 0.08 -0.09 -0.04 3.95 3.89 1xr5A1 SER 450 HB3 0.06 0.06 0.08 -0.04 3.93 4.08 1xr5A1 VAL 451 H -0.13 0.16 -0.46 -0.55 8.24 7.26 1xr5A1 VAL 451 HA -0.12 0.09 0.54 -0.75 4.13 3.88 1xr5A1 VAL 451 HB -0.14 0.23 0.11 -0.04 2.12 2.28 1xr5A1 VAL 451 HG13 -0.11 0.01 -0.14 -0.04 0.97 0.70 1xr5A1 VAL 451 HG23 -0.04 -0.02 0.03 -0.04 0.95 0.87 1xr5A1 LEU 452 H -0.50 0.36 -0.10 -0.55 8.37 7.57 1xr5A1 LEU 452 HA -0.53 0.06 0.37 -0.75 4.35 3.50 1xr5A1 LEU 452 HB2 -1.12 0.06 0.10 -0.04 1.64 0.64 1xr5A1 LEU 452 HB3 -2.54 0.03 -0.11 -0.04 1.64 -1.02 1xr5A1 LEU 452 HG -0.66 0.04 -0.08 -0.04 1.64 0.90 1xr5A1 LEU 452 HD13 -0.23 -0.01 -0.08 -0.04 0.93 0.57 1xr5A1 LEU 452 HD23 -0.41 0.01 -0.17 -0.04 0.89 0.28 1xr5A1 ARG 453 H -0.96 0.49 -0.08 -0.55 8.46 7.36 1xr5A1 ARG 453 HA -0.82 0.09 0.46 -0.75 4.34 3.32 1xr5A1 ARG 453 HB2 -0.56 -0.01 0.05 -0.04 1.90 1.34 1xr5A1 ARG 453 HB3 -0.33 0.01 0.08 -0.04 1.80 1.52 1xr5A1 ARG 453 HG2 0.10 0.03 -0.32 -0.04 1.67 1.44 1xr5A1 ARG 453 HG3 0.31 0.01 0.01 -0.04 1.67 1.96 1xr5A1 ARG 453 HD2 0.14 -0.03 -0.02 -0.04 3.22 3.27 1xr5A1 ARG 453 HD3 0.22 0.01 -0.04 -0.04 3.22 3.36 1xr5A1 ARG 454 H -0.23 0.33 -0.37 -0.55 8.46 7.64 1xr5A1 ARG 454 HA 0.01 0.03 0.42 -0.75 4.34 4.04 1xr5A1 ARG 454 HB2 -0.05 0.05 0.15 -0.04 1.90 2.01 1xr5A1 ARG 454 HB3 -0.08 0.09 0.16 -0.04 1.80 1.93 1xr5A1 ARG 454 HG2 -0.03 0.01 -0.06 -0.04 1.67 1.55 1xr5A1 ARG 454 HG3 -0.01 -0.05 -0.00 -0.04 1.67 1.56 1xr5A1 ARG 454 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 1xr5A1 ARG 454 HD3 -0.00 0.00 -0.01 -0.04 3.22 3.17 1xr5A1 ARG 455 H -0.14 0.55 -0.04 -0.55 8.46 8.27 1xr5A1 ARG 455 HA -0.03 0.01 0.38 -0.75 4.34 3.95 1xr5A1 ARG 455 HB2 -0.08 -0.02 0.10 -0.04 1.90 1.86 1xr5A1 ARG 455 HB3 -0.12 0.08 0.12 -0.04 1.80 1.84 1xr5A1 ARG 455 HG2 0.03 0.04 -0.28 -0.04 1.67 1.42 1xr5A1 ARG 455 HG3 -0.02 -0.03 0.00 -0.04 1.67 1.59 1xr5A1 ARG 455 HD2 0.03 0.03 -0.05 -0.04 3.22 3.18 1xr5A1 ARG 455 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 1xr5A1 TRP 456 H 0.11 0.37 -0.42 -0.55 7.97 7.48 1xr5A1 TRP 456 HA 0.08 0.02 0.39 -0.75 4.62 4.36 1xr5A1 TRP 456 HB2 0.25 0.05 0.11 -0.04 3.23 3.59 1xr5A1 TRP 456 HB3 0.16 0.08 0.15 -0.04 3.23 3.58 1xr5A1 TRP 456 HD1 0.27 -0.08 0.02 -0.04 7.22 7.40 1xr5A1 TRP 456 HE1 0.36 0.29 0.09 -0.04 10.20 10.91 1xr5A1 TRP 456 HE3 0.40 0.02 -0.04 -0.04 7.59 7.93 1xr5A1 TRP 456 HZ2 0.46 0.27 -0.19 -0.04 7.44 7.94 1xr5A1 TRP 456 HZ3 0.39 -0.10 -0.06 -0.04 7.13 7.31 1xr5A1 TRP 456 HH2 0.23 -0.05 -0.32 -0.04 7.19 7.01 1xr5A1 LEU 457 H 0.20 0.49 -0.05 -0.55 8.37 8.47 1xr5A1 LEU 457 HA -0.08 0.02 0.41 -0.75 4.35 3.94 1xr5A1 LEU 457 HB2 0.05 0.05 0.20 -0.04 1.64 1.90 1xr5A1 LEU 457 HB3 -0.04 -0.05 0.03 -0.04 1.64 1.54 1xr5A1 LEU 457 HG 0.34 0.17 0.10 -0.04 1.64 2.22 1xr5A1 LEU 457 HD13 0.19 -0.04 -0.04 -0.04 0.93 0.99 1xr5A1 LEU 457 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.82 1xr5A1 ASP 458 H -0.00 0.64 -0.10 -0.55 8.40 8.39 1xr5A1 ASP 458 HA -0.03 -0.03 0.34 -0.75 4.63 4.15 1xr5A1 ASP 458 HB2 -0.03 0.16 0.05 -0.04 2.71 2.85 1xr5A1 ASP 458 HB3 -0.03 -0.05 0.02 -0.04 2.70 2.59 1xr5A1 LEU 459 H -0.15 0.34 -0.50 -0.55 8.37 7.52 1xr5A1 LEU 459 HA -0.18 -0.02 0.45 -0.75 4.35 3.85 1xr5A1 LEU 459 HB2 -0.46 0.32 0.14 -0.04 1.64 1.60 1xr5A1 LEU 459 HB3 -0.61 -0.06 -0.02 -0.04 1.64 0.90 1xr5A1 LEU 459 HG -0.13 -0.06 0.06 -0.04 1.64 1.47 1xr5A1 LEU 459 HD13 -0.04 0.07 -0.01 -0.04 0.93 0.92 1xr5A1 LEU 459 HD23 0.02 -0.04 -0.01 -0.04 0.89 0.82 1xr5A1 PHE 460 H -0.09 0.48 -0.41 -0.55 8.34 7.76 1xr5A1 PHE 460 HA -0.10 0.16 0.66 -0.75 4.62 4.59 1xr5A1 PHE 460 HB2 -0.22 0.04 0.11 -0.04 3.15 3.04 1xr5A1 PHE 460 HB3 -0.15 -0.05 0.07 -0.04 3.06 2.89 1xr5A1 PHE 460 HD2 -0.30 0.09 0.08 -0.04 7.28 7.10 1xr5A1 PHE 460 HE2 -1.00 0.03 -0.01 -0.04 7.38 6.36 1xr5A1 PHE 460 HZ -0.22 0.11 0.06 -0.04 7.32 7.24