============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 69 rings ring int. center anis. iso. HIS 8 0.900 36.469 2.670 55.156 -99.200 -91.000 HIS 18 0.900 35.150 -11.041 48.428 -99.200 -91.000 PHE 30 1.000 46.425 -20.332 15.301 -99.200 -91.000 TYR 31 0.840 52.640 -15.409 23.223 -99.200 -91.000 PHE 34 1.000 49.112 -14.946 12.836 -99.200 -91.000 PHE 54 1.000 44.357 -2.412 39.611 -99.200 -91.000 PHE 59 1.000 37.904 4.391 43.203 -99.200 -91.000 TYR 62 0.840 34.568 7.310 38.518 -99.200 -91.000 HIS 73 0.900 24.367 28.428 19.633 -99.200 -91.000 HIS 80 0.900 17.720 19.251 13.071 -99.200 -91.000 TYR 81 0.840 18.757 12.769 17.970 -99.200 -91.000 PHE 102 1.000 12.258 -15.959 28.428 -99.200 -91.000 TYR 118 0.840 22.991 -4.965 46.931 -99.200 -91.000 TYR 120 0.840 18.719 -10.597 42.340 -99.200 -91.000 TYR 148 0.840 16.262 -9.282 46.920 -99.200 -91.000 PHE 157 1.000 31.228 -8.052 37.873 -99.200 -91.000 PHE 187 1.000 17.428 2.557 33.083 -99.200 -91.000 TYR 191 0.840 13.909 5.043 29.036 -99.200 -91.000 PHE 195 1.000 16.850 0.741 25.412 -99.200 -91.000 PHE 198 1.000 17.460 5.612 18.484 -99.200 -91.000 HIS 199 0.900 19.318 -2.475 19.561 -99.200 -91.000 PHE 217 1.000 25.138 1.759 8.672 -99.200 -91.000 TRP 218 1.040 32.462 0.539 6.363 -99.200 -91.000 TRP6 218 1.020 31.536 0.720 8.535 -99.200 -91.000 PHE 233 1.000 34.982 16.059 16.350 -99.200 -91.000 TYR 235 0.840 33.481 13.013 21.676 -99.200 -91.000 TYR 238 0.840 30.678 10.431 24.367 -99.200 -91.000 HIS 243 0.900 27.784 19.788 33.518 -99.200 -91.000 TRP 246 1.040 26.802 17.331 27.364 -99.200 -91.000 TRP6 246 1.020 26.307 18.753 25.539 -99.200 -91.000 PHE 247 1.000 23.633 11.575 32.005 -99.200 -91.000 PHE 259 1.000 9.848 5.937 24.559 -99.200 -91.000 HIS 272 0.900 28.758 3.535 40.095 -99.200 -91.000 PHE 274 1.000 37.109 -1.761 42.542 -99.200 -91.000 TYR 278 0.840 26.720 3.554 48.361 -99.200 -91.000 TYR 279 0.840 32.378 4.036 43.191 -99.200 -91.000 PHE 295 1.000 19.019 5.550 27.432 -99.200 -91.000 TYR 312 0.840 31.989 26.833 11.113 -99.200 -91.000 HIS 314 0.900 24.740 33.808 9.044 -99.200 -91.000 TYR 325 0.840 27.946 0.721 18.179 -99.200 -91.000 PHE 331 1.000 30.926 15.805 12.516 -99.200 -91.000 TYR 333 0.840 26.587 22.523 7.086 -99.200 -91.000 TYR 335 0.840 29.059 25.809 4.122 -99.200 -91.000 TYR 349 0.840 28.984 23.139 25.759 -99.200 -91.000 PHE 362 1.000 41.128 18.556 15.668 -99.200 -91.000 TYR 367 0.840 32.892 8.427 2.725 -99.200 -91.000 PHE 372 1.000 30.646 4.937 12.510 -99.200 -91.000 PHE 377 1.000 33.946 4.155 5.858 -99.200 -91.000 TYR 383 0.840 29.853 -6.433 -8.941 -99.200 -91.000 PHE 385 1.000 27.793 -1.110 -7.798 -99.200 -91.000 HIS 388 0.900 35.731 -5.400 -0.045 -99.200 -91.000 PHE 391 1.000 38.784 -5.222 13.547 -99.200 -91.000 TYR 397 0.840 49.024 -9.841 11.471 -99.200 -91.000 TRP 402 1.040 47.371 -12.818 24.221 -99.200 -91.000 TRP6 402 1.020 48.309 -13.257 26.349 -99.200 -91.000 HIS 412 0.900 40.059 -15.915 18.663 -99.200 -91.000 HIS 418 0.900 33.194 -14.953 8.032 -99.200 -91.000 TRP 421 1.040 36.373 -11.279 3.645 -99.200 -91.000 TRP6 421 1.020 35.583 -10.368 1.623 -99.200 -91.000 HIS 422 0.900 35.088 -7.297 4.312 -99.200 -91.000 TYR 428 0.840 41.516 -14.856 4.018 -99.200 -91.000 PHE 431 1.000 44.447 -14.310 9.749 -99.200 -91.000 TYR 445 0.840 35.849 -23.461 5.841 -99.200 -91.000 TYR 449 0.840 39.889 -12.127 -1.552 -99.200 -91.000 HIS 454 0.900 29.159 -16.868 -4.716 -99.200 -91.000 TRP 456 1.040 30.779 -7.947 1.469 -99.200 -91.000 TRP6 456 1.020 31.681 -6.533 -0.202 -99.200 -91.000 TYR 457 0.840 30.987 -9.548 -4.927 -99.200 -91.000 PHE 460 1.000 26.681 -5.501 -0.155 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xr7A1 GLY 1 HA2 0.06 -0.09 0.11 -0.51 4.01 3.57 1xr7A1 GLY 1 HA3 0.13 0.10 -0.12 -0.51 4.01 3.62 1xr7A1 GLN 2 H 0.03 0.62 0.23 -0.55 8.47 8.80 1xr7A1 GLN 2 HA 0.05 0.07 0.85 -0.75 4.36 4.57 1xr7A1 GLN 2 HB2 0.01 -0.11 -0.03 -0.04 2.15 1.97 1xr7A1 GLN 2 HB3 -0.01 -0.03 0.07 -0.04 2.02 2.01 1xr7A1 GLN 2 HG2 -0.03 0.14 -0.31 -0.04 2.40 2.16 1xr7A1 GLN 2 HG3 -0.01 0.00 0.03 -0.04 2.39 2.37 1xr7A1 GLN 2 HE21 -0.01 -0.01 -0.00 -0.04 6.97 6.91 1xr7A1 GLN 2 HE22 -0.02 -0.00 -0.03 -0.04 7.69 7.60 1xr7A1 ILE 3 H -0.05 0.19 0.10 -0.55 8.25 7.94 1xr7A1 ILE 3 HA -0.13 0.23 0.85 -0.75 4.18 4.37 1xr7A1 ILE 3 HB -0.19 -0.01 0.16 -0.04 1.89 1.81 1xr7A1 ILE 3 HG12 -0.53 -0.01 -0.07 -0.04 1.49 0.85 1xr7A1 ILE 3 HG13 -0.36 0.00 -0.10 -0.04 1.21 0.71 1xr7A1 ILE 3 HG23 -0.24 -0.01 -0.14 -0.04 0.93 0.49 1xr7A1 ILE 3 HD13 -0.57 0.01 0.02 -0.04 0.88 0.31 1xr7A1 GLN 4 H -0.07 0.49 0.33 -0.55 8.47 8.67 1xr7A1 GLN 4 HA -0.05 0.11 0.67 -0.75 4.36 4.34 1xr7A1 GLN 4 HB2 -0.03 -0.04 -0.05 -0.04 2.15 1.99 1xr7A1 GLN 4 HB3 -0.04 -0.02 0.02 -0.04 2.02 1.94 1xr7A1 GLN 4 HG2 -0.05 0.03 -0.16 -0.04 2.40 2.18 1xr7A1 GLN 4 HG3 -0.05 -0.01 -0.04 -0.04 2.39 2.24 1xr7A1 GLN 4 HE21 -0.04 -0.01 -0.12 -0.04 6.97 6.75 1xr7A1 GLN 4 HE22 -0.05 0.07 -0.39 -0.04 7.69 7.28 1xr7A1 ILE 5 H -0.07 0.28 0.22 -0.55 8.25 8.13 1xr7A1 ILE 5 HA -0.03 0.16 0.81 -0.75 4.18 4.37 1xr7A1 ILE 5 HB -0.02 -0.06 0.03 -0.04 1.89 1.80 1xr7A1 ILE 5 HG12 0.01 0.00 -0.00 -0.04 1.49 1.46 1xr7A1 ILE 5 HG13 -0.01 0.18 -0.29 -0.04 1.21 1.05 1xr7A1 ILE 5 HG23 0.08 -0.01 -0.22 -0.04 0.93 0.74 1xr7A1 ILE 5 HD13 0.02 -0.01 -0.09 -0.04 0.88 0.76 1xr7A1 SER 6 H -0.04 0.26 0.12 -0.55 8.46 8.24 1xr7A1 SER 6 HA -0.04 0.26 0.77 -0.75 4.49 4.72 1xr7A1 SER 6 HB2 -0.19 0.04 -0.14 -0.04 3.95 3.62 1xr7A1 SER 6 HB3 -0.14 -0.03 0.06 -0.04 3.93 3.78 1xr7A1 LYS 7 H 0.04 0.76 0.31 -0.55 8.42 8.98 1xr7A1 LYS 7 HA -0.07 0.12 0.96 -0.75 4.32 4.58 1xr7A1 LYS 7 HB2 0.16 0.00 -0.04 -0.04 1.87 1.95 1xr7A1 LYS 7 HB3 0.05 0.06 -0.02 -0.04 1.79 1.84 1xr7A1 LYS 7 HG2 0.07 -0.12 -0.47 -0.04 1.46 0.90 1xr7A1 LYS 7 HG3 0.07 0.03 -0.13 -0.04 1.46 1.38 1xr7A1 LYS 7 HD2 0.02 -0.01 0.01 -0.04 1.69 1.66 1xr7A1 LYS 7 HD3 -0.01 0.13 0.10 -0.04 1.68 1.87 1xr7A1 LYS 7 HE2 0.01 -0.04 -0.05 -0.04 2.99 2.86 1xr7A1 LYS 7 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 1xr7A1 HIS 8 H -0.06 0.14 0.19 -0.55 8.41 8.14 1xr7A1 HIS 8 HA 0.04 0.25 0.84 -0.75 4.63 5.01 1xr7A1 HIS 8 HB2 0.02 -0.01 0.17 -0.04 3.26 3.40 1xr7A1 HIS 8 HB3 0.02 -0.06 0.12 -0.04 3.20 3.23 1xr7A1 HIS 8 HD2 0.02 0.06 0.08 -0.04 6.97 7.08 1xr7A1 HIS 8 HE1 0.01 0.02 0.02 -0.04 7.75 7.76 1xr7A1 VAL 9 H 0.13 0.52 0.25 -0.55 8.24 8.59 1xr7A1 VAL 9 HA 0.06 0.07 0.19 -0.75 4.13 3.69 1xr7A1 VAL 9 HB 0.07 0.08 -0.16 -0.04 2.12 2.07 1xr7A1 VAL 9 HG13 0.02 0.09 -0.39 -0.04 0.97 0.65 1xr7A1 VAL 9 HG23 0.05 0.01 -0.24 -0.04 0.95 0.74 1xr7A1 LYS 10 H 0.06 0.05 -0.14 -0.55 8.42 7.83 1xr7A1 LYS 10 HA 0.01 0.21 0.48 -0.75 4.32 4.27 1xr7A1 LYS 10 HB2 0.01 -0.01 -0.03 -0.04 1.87 1.80 1xr7A1 LYS 10 HB3 0.00 0.03 0.10 -0.04 1.79 1.88 1xr7A1 LYS 10 HG2 0.01 -0.05 0.06 -0.04 1.46 1.44 1xr7A1 LYS 10 HG3 -0.00 0.02 0.03 -0.04 1.46 1.46 1xr7A1 LYS 10 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 1xr7A1 LYS 10 HD3 0.02 0.11 -0.13 -0.04 1.68 1.64 1xr7A1 LYS 10 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.92 1xr7A1 LYS 10 HE3 0.01 0.01 0.02 -0.04 2.99 2.98 1xr7A1 ASP 11 H 0.06 0.27 -0.43 -0.55 8.40 7.75 1xr7A1 ASP 11 HA 0.01 0.14 0.72 -0.75 4.63 4.75 1xr7A1 ASP 11 HB2 0.07 0.13 0.09 -0.04 2.71 2.96 1xr7A1 ASP 11 HB3 0.03 0.01 0.14 -0.04 2.70 2.84 1xr7A1 VAL 12 H -0.01 0.28 -0.36 -0.55 8.24 7.60 1xr7A1 VAL 12 HA -0.05 0.19 0.75 -0.75 4.13 4.27 1xr7A1 VAL 12 HB -0.20 0.01 0.14 -0.04 2.12 2.03 1xr7A1 VAL 12 HG13 -0.06 -0.01 -0.19 -0.04 0.97 0.66 1xr7A1 VAL 12 HG23 -0.15 0.02 -0.09 -0.04 0.95 0.70 1xr7A1 GLY 13 H -0.02 0.17 -0.16 -0.55 8.43 7.87 1xr7A1 GLY 13 HA2 -0.01 -0.00 0.27 -0.51 4.01 3.76 1xr7A1 GLY 13 HA3 -0.02 0.03 0.23 -0.51 4.01 3.73 1xr7A1 LEU 14 H -0.02 0.37 -0.12 -0.55 8.37 8.05 1xr7A1 LEU 14 HA 0.04 0.17 0.86 -0.75 4.35 4.67 1xr7A1 LEU 14 HB2 -0.03 -0.06 -0.01 -0.04 1.64 1.50 1xr7A1 LEU 14 HB3 -0.01 0.06 -0.01 -0.04 1.64 1.64 1xr7A1 LEU 14 HG -0.14 0.17 -0.24 -0.04 1.64 1.38 1xr7A1 LEU 14 HD13 -0.24 -0.03 -0.06 -0.04 0.93 0.55 1xr7A1 LEU 14 HD23 -0.17 -0.00 0.01 -0.04 0.89 0.69 1xr7A1 PRO 15 HA 0.02 0.07 0.62 -0.51 4.44 4.64 1xr7A1 PRO 15 HB2 0.02 0.14 0.06 -0.04 2.28 2.46 1xr7A1 PRO 15 HB3 0.03 0.01 0.06 -0.04 2.02 2.08 1xr7A1 PRO 15 HG2 0.08 0.03 -0.11 -0.04 2.03 1.99 1xr7A1 PRO 15 HG3 0.06 0.03 0.03 -0.04 2.03 2.11 1xr7A1 PRO 15 HD2 0.15 0.07 0.15 -0.04 3.68 4.01 1xr7A1 PRO 15 HD3 0.11 0.18 0.16 -0.04 3.65 4.07 1xr7A1 SER 16 H -0.01 0.06 0.12 -0.55 8.46 8.08 1xr7A1 SER 16 HA -0.09 0.22 0.68 -0.75 4.49 4.55 1xr7A1 SER 16 HB2 -0.06 -0.03 0.09 -0.04 3.95 3.90 1xr7A1 SER 16 HB3 -0.37 0.02 -0.12 -0.04 3.93 3.43 1xr7A1 ILE 17 H -0.21 0.57 0.21 -0.55 8.25 8.27 1xr7A1 ILE 17 HA -0.14 0.15 0.82 -0.75 4.18 4.26 1xr7A1 ILE 17 HB -0.14 -0.09 0.05 -0.04 1.89 1.67 1xr7A1 ILE 17 HG12 -0.04 0.12 -0.15 -0.04 1.49 1.38 1xr7A1 ILE 17 HG13 -0.00 -0.03 -0.11 -0.04 1.21 1.03 1xr7A1 ILE 17 HG23 -0.09 -0.00 -0.16 -0.04 0.93 0.64 1xr7A1 ILE 17 HD13 0.07 0.01 -0.23 -0.04 0.88 0.70 1xr7A1 HIS 18 H -0.05 0.24 0.09 -0.55 8.41 8.14 1xr7A1 HIS 18 HA -0.07 0.10 0.88 -0.75 4.63 4.79 1xr7A1 HIS 18 HB2 -0.01 0.02 0.11 -0.04 3.26 3.34 1xr7A1 HIS 18 HB3 -0.02 0.02 -0.01 -0.04 3.20 3.14 1xr7A1 HIS 18 HD2 -0.01 0.07 -0.06 -0.04 6.97 6.92 1xr7A1 HIS 18 HE1 -0.02 -0.02 -0.08 -0.04 7.75 7.59 1xr7A1 THR 19 H -0.01 0.22 0.19 -0.55 8.28 8.13 1xr7A1 THR 19 HA -0.04 0.16 0.82 -0.75 4.39 4.58 1xr7A1 THR 19 HB -0.11 -0.03 0.13 -0.04 4.32 4.28 1xr7A1 THR 19 HG23 0.08 0.03 0.01 -0.04 1.22 1.30 1xr7A1 PRO 20 HA 0.07 -0.06 0.45 -0.51 4.44 4.39 1xr7A1 PRO 20 HB2 0.11 0.09 0.05 -0.04 2.28 2.49 1xr7A1 PRO 20 HB3 0.09 0.03 0.14 -0.04 2.02 2.23 1xr7A1 PRO 20 HG2 0.25 0.03 0.15 -0.04 2.03 2.42 1xr7A1 PRO 20 HG3 0.17 0.04 0.13 -0.04 2.03 2.32 1xr7A1 PRO 20 HD2 0.25 0.07 0.29 -0.04 3.68 4.24 1xr7A1 PRO 20 HD3 0.16 0.16 0.19 -0.04 3.65 4.12 1xr7A1 THR 21 H 0.05 0.01 0.24 -0.55 8.28 8.03 1xr7A1 THR 21 HA 0.07 0.27 0.71 -0.75 4.39 4.68 1xr7A1 THR 21 HB 0.03 -0.05 0.13 -0.04 4.32 4.40 1xr7A1 THR 21 HG23 0.02 -0.02 -0.07 -0.04 1.22 1.10 1xr7A1 LYS 22 H 0.04 0.00 0.10 -0.55 8.42 8.00 1xr7A1 LYS 22 HA 0.02 0.16 0.85 -0.75 4.32 4.60 1xr7A1 LYS 22 HB2 0.03 -0.09 0.08 -0.04 1.87 1.85 1xr7A1 LYS 22 HB3 0.03 0.16 -0.07 -0.04 1.79 1.87 1xr7A1 LYS 22 HG2 0.02 0.02 -0.00 -0.04 1.46 1.46 1xr7A1 LYS 22 HG3 0.02 0.04 0.05 -0.04 1.46 1.53 1xr7A1 LYS 22 HD2 0.02 0.07 -0.36 -0.04 1.69 1.38 1xr7A1 LYS 22 HD3 0.02 -0.07 -0.10 -0.04 1.68 1.49 1xr7A1 LYS 22 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 1xr7A1 LYS 22 HE3 0.01 0.03 -0.03 -0.04 2.99 2.97 1xr7A1 THR 23 H 0.03 0.14 0.14 -0.55 8.28 8.04 1xr7A1 THR 23 HA 0.03 0.08 0.55 -0.75 4.39 4.29 1xr7A1 THR 23 HB 0.00 -0.21 0.08 -0.04 4.32 4.16 1xr7A1 THR 23 HG23 -0.01 0.02 -0.01 -0.04 1.22 1.17 1xr7A1 LYS 24 H 0.03 0.13 0.17 -0.55 8.42 8.19 1xr7A1 LYS 24 HA 0.04 0.16 0.74 -0.75 4.32 4.51 1xr7A1 LYS 24 HB2 0.03 -0.05 0.07 -0.04 1.87 1.88 1xr7A1 LYS 24 HB3 0.03 0.09 0.19 -0.04 1.79 2.07 1xr7A1 LYS 24 HG2 0.03 -0.00 0.07 -0.04 1.46 1.51 1xr7A1 LYS 24 HG3 0.02 -0.02 0.07 -0.04 1.46 1.49 1xr7A1 LYS 24 HD2 0.03 0.02 0.07 -0.04 1.69 1.77 1xr7A1 LYS 24 HD3 0.03 0.04 -0.01 -0.04 1.68 1.71 1xr7A1 LYS 24 HE2 0.04 0.00 0.02 -0.04 2.99 3.01 1xr7A1 LYS 24 HE3 0.03 -0.02 0.03 -0.04 2.99 2.98 1xr7A1 LEU 25 H 0.04 -0.09 -0.15 -0.55 8.37 7.63 1xr7A1 LEU 25 HA 0.15 0.14 0.33 -0.75 4.35 4.21 1xr7A1 LEU 25 HB2 -0.03 -0.10 0.02 -0.04 1.64 1.48 1xr7A1 LEU 25 HB3 0.01 0.07 -0.19 -0.04 1.64 1.49 1xr7A1 LEU 25 HG -0.25 0.05 -0.19 -0.04 1.64 1.21 1xr7A1 LEU 25 HD13 0.05 0.00 -0.24 -0.04 0.93 0.70 1xr7A1 LEU 25 HD23 -0.15 -0.03 -0.24 -0.04 0.89 0.42 1xr7A1 GLN 26 H 0.34 0.38 0.28 -0.55 8.47 8.92 1xr7A1 GLN 26 HA 0.25 0.13 0.75 -0.75 4.36 4.74 1xr7A1 GLN 26 HB2 0.10 0.07 -0.25 -0.04 2.15 2.03 1xr7A1 GLN 26 HB3 0.08 -0.05 0.00 -0.04 2.02 2.01 1xr7A1 GLN 26 HG2 0.00 -0.06 -0.02 -0.04 2.40 2.27 1xr7A1 GLN 26 HG3 -0.02 0.06 0.09 -0.04 2.39 2.48 1xr7A1 GLN 26 HE21 0.03 -0.04 -0.03 -0.04 6.97 6.89 1xr7A1 GLN 26 HE22 0.03 -0.03 -0.05 -0.04 7.69 7.60 1xr7A1 PRO 27 HA -0.71 0.20 0.71 -0.51 4.44 4.12 1xr7A1 PRO 27 HB2 -0.44 -0.03 0.09 -0.04 2.28 1.86 1xr7A1 PRO 27 HB3 -1.07 0.06 0.14 -0.04 2.02 1.11 1xr7A1 PRO 27 HG2 -0.51 0.01 0.10 -0.04 2.03 1.59 1xr7A1 PRO 27 HG3 -1.09 0.07 0.10 -0.04 2.03 1.07 1xr7A1 PRO 27 HD2 -0.12 0.08 0.23 -0.04 3.68 3.83 1xr7A1 PRO 27 HD3 0.01 0.14 0.15 -0.04 3.65 3.90 1xr7A1 SER 28 H -0.10 0.58 0.22 -0.55 8.46 8.60 1xr7A1 SER 28 HA -0.03 0.14 0.65 -0.75 4.49 4.50 1xr7A1 SER 28 HB2 0.10 -0.10 0.05 -0.04 3.95 3.95 1xr7A1 SER 28 HB3 0.15 0.01 -0.31 -0.04 3.93 3.73 1xr7A1 VAL 29 H -0.18 0.16 0.12 -0.55 8.24 7.79 1xr7A1 VAL 29 HA -0.17 0.14 0.48 -0.75 4.13 3.82 1xr7A1 VAL 29 HB -0.38 -0.03 0.12 -0.04 2.12 1.78 1xr7A1 VAL 29 HG13 -0.16 0.01 0.05 -0.04 0.97 0.83 1xr7A1 VAL 29 HG23 -0.93 0.01 -0.03 -0.04 0.95 -0.04 1xr7A1 PHE 30 H -0.02 0.13 -0.37 -0.55 8.34 7.52 1xr7A1 PHE 30 HA 0.07 0.18 0.79 -0.75 4.62 4.90 1xr7A1 PHE 30 HB2 0.12 0.18 -0.14 -0.04 3.15 3.27 1xr7A1 PHE 30 HB3 0.39 0.01 0.03 -0.04 3.06 3.45 1xr7A1 PHE 30 HD2 0.06 0.13 -0.02 -0.04 7.28 7.40 1xr7A1 PHE 30 HE2 -0.00 0.09 0.02 -0.04 7.38 7.45 1xr7A1 PHE 30 HZ -0.02 0.02 -0.09 -0.04 7.32 7.18 1xr7A1 TYR 31 H 0.12 0.36 -0.32 -0.55 8.29 7.91 1xr7A1 TYR 31 HA -0.03 0.08 0.32 -0.75 4.56 4.17 1xr7A1 TYR 31 HB2 -0.25 0.04 0.22 -0.04 3.06 3.03 1xr7A1 TYR 31 HB3 -0.14 -0.03 0.10 -0.04 2.98 2.87 1xr7A1 TYR 31 HD2 -0.50 0.08 -0.06 -0.04 7.15 6.62 1xr7A1 TYR 31 HE2 -0.36 -0.01 -0.03 -0.04 6.85 6.40 1xr7A1 ASP 32 H 0.11 0.07 -0.21 -0.55 8.40 7.81 1xr7A1 ASP 32 HA -0.02 0.21 0.63 -0.75 4.63 4.69 1xr7A1 ASP 32 HB2 0.03 -0.01 0.01 -0.04 2.71 2.69 1xr7A1 ASP 32 HB3 0.01 0.01 0.07 -0.04 2.70 2.75 1xr7A1 ILE 33 H 0.05 0.18 -0.37 -0.55 8.25 7.55 1xr7A1 ILE 33 HA -0.14 0.16 0.74 -0.75 4.18 4.19 1xr7A1 ILE 33 HB -0.26 0.00 0.08 -0.04 1.89 1.68 1xr7A1 ILE 33 HG12 0.20 -0.13 0.05 -0.04 1.49 1.57 1xr7A1 ILE 33 HG13 -0.20 0.11 -0.21 -0.04 1.21 0.87 1xr7A1 ILE 33 HG23 -0.03 -0.03 -0.09 -0.04 0.93 0.74 1xr7A1 ILE 33 HD13 0.05 -0.05 -0.09 -0.04 0.88 0.76 1xr7A1 PHE 34 H 0.09 0.30 -0.09 -0.55 8.34 8.09 1xr7A1 PHE 34 HA -0.23 0.15 0.87 -0.75 4.62 4.65 1xr7A1 PHE 34 HB2 -0.05 0.06 0.03 -0.04 3.15 3.15 1xr7A1 PHE 34 HB3 -0.16 0.04 0.02 -0.04 3.06 2.93 1xr7A1 PHE 34 HD2 -0.46 0.05 -0.02 -0.04 7.28 6.80 1xr7A1 PHE 34 HE2 -0.14 -0.05 -0.08 -0.04 7.38 7.07 1xr7A1 PHE 34 HZ -0.48 0.05 -0.04 -0.04 7.32 6.81 1xr7A1 PRO 35 HA -0.01 0.15 0.65 -0.51 4.44 4.72 1xr7A1 PRO 35 HB2 0.06 -0.04 -0.05 -0.04 2.28 2.22 1xr7A1 PRO 35 HB3 0.00 0.03 0.05 -0.04 2.02 2.07 1xr7A1 PRO 35 HG2 0.15 -0.03 0.03 -0.04 2.03 2.13 1xr7A1 PRO 35 HG3 0.02 0.02 0.04 -0.04 2.03 2.07 1xr7A1 PRO 35 HD2 -0.22 0.06 0.21 -0.04 3.68 3.68 1xr7A1 PRO 35 HD3 -0.14 0.18 0.12 -0.04 3.65 3.76 1xr7A1 GLY 36 H 0.02 0.30 0.20 -0.55 8.43 8.41 1xr7A1 GLY 36 HA2 0.09 -0.05 0.29 -0.51 4.01 3.83 1xr7A1 GLY 36 HA3 0.10 0.13 0.40 -0.51 4.01 4.13 1xr7A1 SER 37 H 0.09 0.01 0.15 -0.55 8.46 8.17 1xr7A1 SER 37 HA 0.11 0.27 0.63 -0.75 4.49 4.74 1xr7A1 SER 37 HB2 0.06 0.01 0.19 -0.04 3.95 4.17 1xr7A1 SER 37 HB3 0.05 0.06 -0.11 -0.04 3.93 3.90 1xr7A1 LYS 38 H 0.14 0.00 0.09 -0.55 8.42 8.10 1xr7A1 LYS 38 HA 0.03 0.15 0.64 -0.75 4.32 4.38 1xr7A1 LYS 38 HB2 0.06 0.01 -0.02 -0.04 1.87 1.89 1xr7A1 LYS 38 HB3 -0.07 0.00 -0.15 -0.04 1.79 1.53 1xr7A1 LYS 38 HG2 0.01 -0.04 -0.44 -0.04 1.46 0.95 1xr7A1 LYS 38 HG3 0.04 -0.11 -0.07 -0.04 1.46 1.28 1xr7A1 LYS 38 HD2 0.02 0.04 -0.16 -0.04 1.69 1.55 1xr7A1 LYS 38 HD3 -0.02 0.03 -0.39 -0.04 1.68 1.25 1xr7A1 LYS 38 HE2 0.00 -0.07 -0.13 -0.04 2.99 2.75 1xr7A1 LYS 38 HE3 0.02 -0.01 -0.10 -0.04 2.99 2.87 1xr7A1 GLU 39 H -0.07 0.46 0.25 -0.55 8.60 8.68 1xr7A1 GLU 39 HA -0.37 0.19 0.73 -0.75 4.29 4.08 1xr7A1 GLU 39 HB2 -0.02 -0.04 -0.04 -0.04 2.09 1.94 1xr7A1 GLU 39 HB3 -0.03 0.06 0.02 -0.04 1.99 2.01 1xr7A1 GLU 39 HG2 0.29 0.05 -0.13 -0.04 2.34 2.52 1xr7A1 GLU 39 HG3 0.13 0.03 -0.41 -0.04 2.34 2.05 1xr7A1 PRO 40 HA -0.28 0.04 0.28 -0.51 4.44 3.97 1xr7A1 PRO 40 HB2 -0.12 0.05 -0.03 -0.04 2.28 2.15 1xr7A1 PRO 40 HB3 -0.16 -0.06 -0.01 -0.04 2.02 1.74 1xr7A1 PRO 40 HG2 -0.16 0.11 -0.02 -0.04 2.03 1.91 1xr7A1 PRO 40 HG3 -0.67 -0.02 -0.09 -0.04 2.03 1.21 1xr7A1 PRO 40 HD2 -0.24 0.11 0.12 -0.04 3.68 3.64 1xr7A1 PRO 40 HD3 -1.61 0.16 0.08 -0.04 3.65 2.24 1xr7A1 ALA 41 H -0.10 0.45 0.27 -0.55 8.40 8.48 1xr7A1 ALA 41 HA -0.04 0.00 0.37 -0.75 4.34 3.92 1xr7A1 ALA 41 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 1xr7A1 VAL 42 H -0.02 0.11 0.10 -0.55 8.24 7.88 1xr7A1 VAL 42 HA -0.09 0.03 0.58 -0.75 4.13 3.89 1xr7A1 VAL 42 HB -0.41 -0.03 0.09 -0.04 2.12 1.72 1xr7A1 VAL 42 HG13 -0.11 0.01 0.04 -0.04 0.97 0.87 1xr7A1 VAL 42 HG23 -0.07 0.01 0.01 -0.04 0.95 0.86 1xr7A1 LEU 43 H -0.08 0.07 0.21 -0.55 8.37 8.02 1xr7A1 LEU 43 HA 0.17 0.20 0.73 -0.75 4.35 4.69 1xr7A1 LEU 43 HB2 0.02 -0.02 0.01 -0.04 1.64 1.61 1xr7A1 LEU 43 HB3 0.07 0.04 0.02 -0.04 1.64 1.72 1xr7A1 LEU 43 HG 0.10 0.07 -0.12 -0.04 1.64 1.64 1xr7A1 LEU 43 HD13 0.07 0.07 -0.43 -0.04 0.93 0.60 1xr7A1 LEU 43 HD23 0.04 -0.04 -0.41 -0.04 0.89 0.44 1xr7A1 THR 44 H -0.25 0.13 0.12 -0.55 8.28 7.73 1xr7A1 THR 44 HA 0.19 0.18 0.66 -0.75 4.39 4.66 1xr7A1 THR 44 HB 0.04 0.23 -0.03 -0.04 4.32 4.52 1xr7A1 THR 44 HG23 -0.04 -0.02 -0.06 -0.04 1.22 1.05 1xr7A1 GLU 45 H 0.12 0.20 0.17 -0.55 8.60 8.54 1xr7A1 GLU 45 HA -0.02 0.10 0.49 -0.75 4.29 4.10 1xr7A1 GLU 45 HB2 0.07 0.03 0.09 -0.04 2.09 2.23 1xr7A1 GLU 45 HB3 0.09 0.03 0.12 -0.04 1.99 2.19 1xr7A1 GLU 45 HG2 0.28 -0.10 0.09 -0.04 2.34 2.57 1xr7A1 GLU 45 HG3 0.27 0.01 0.11 -0.04 2.34 2.68 1xr7A1 LYS 46 H -0.03 0.01 -0.29 -0.55 8.42 7.55 1xr7A1 LYS 46 HA -0.02 0.19 0.46 -0.75 4.32 4.20 1xr7A1 LYS 46 HB2 -0.01 -0.01 -0.01 -0.04 1.87 1.80 1xr7A1 LYS 46 HB3 -0.01 0.05 0.11 -0.04 1.79 1.90 1xr7A1 LYS 46 HG2 0.01 0.05 -0.05 -0.04 1.46 1.43 1xr7A1 LYS 46 HG3 0.01 -0.13 0.00 -0.04 1.46 1.30 1xr7A1 LYS 46 HD2 0.00 0.03 0.01 -0.04 1.69 1.69 1xr7A1 LYS 46 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 1xr7A1 LYS 46 HE2 0.02 -0.04 0.02 -0.04 2.99 2.94 1xr7A1 LYS 46 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 1xr7A1 ASP 47 H -0.14 0.23 -0.41 -0.55 8.40 7.53 1xr7A1 ASP 47 HA -0.06 0.10 0.52 -0.75 4.63 4.44 1xr7A1 ASP 47 HB2 -0.17 -0.05 0.19 -0.04 2.71 2.64 1xr7A1 ASP 47 HB3 -0.19 0.02 0.16 -0.04 2.70 2.65 1xr7A1 PRO 48 HA -0.02 0.15 0.38 -0.51 4.44 4.43 1xr7A1 PRO 48 HB2 -0.00 0.02 -0.02 -0.04 2.28 2.23 1xr7A1 PRO 48 HB3 -0.01 0.02 0.13 -0.04 2.02 2.13 1xr7A1 PRO 48 HG2 -0.00 0.01 0.09 -0.04 2.03 2.09 1xr7A1 PRO 48 HG3 -0.01 0.07 0.14 -0.04 2.03 2.19 1xr7A1 PRO 48 HD2 -0.02 0.04 0.21 -0.04 3.68 3.87 1xr7A1 PRO 48 HD3 -0.02 0.18 0.34 -0.04 3.65 4.10 1xr7A1 ARG 49 H -0.04 -0.01 -0.38 -0.55 8.46 7.49 1xr7A1 ARG 49 HA -0.01 0.12 0.54 -0.75 4.34 4.24 1xr7A1 ARG 49 HB2 -0.03 -0.01 -0.07 -0.04 1.90 1.74 1xr7A1 ARG 49 HB3 -0.01 -0.02 -0.03 -0.04 1.80 1.71 1xr7A1 ARG 49 HG2 0.01 0.03 -0.04 -0.04 1.67 1.63 1xr7A1 ARG 49 HG3 -0.01 -0.07 -0.03 -0.04 1.67 1.52 1xr7A1 ARG 49 HD2 0.02 0.00 -0.05 -0.04 3.22 3.15 1xr7A1 ARG 49 HD3 0.03 0.00 -0.03 -0.04 3.22 3.18 1xr7A1 LEU 50 H -0.06 0.21 -0.22 -0.55 8.37 7.75 1xr7A1 LEU 50 HA -0.03 0.06 0.45 -0.75 4.35 4.07 1xr7A1 LEU 50 HB2 -0.07 0.22 0.14 -0.04 1.64 1.88 1xr7A1 LEU 50 HB3 -0.03 -0.03 0.03 -0.04 1.64 1.56 1xr7A1 LEU 50 HG -0.23 -0.10 0.07 -0.04 1.64 1.34 1xr7A1 LEU 50 HD13 -0.37 0.00 0.08 -0.04 0.93 0.60 1xr7A1 LEU 50 HD23 -0.06 0.02 -0.03 -0.04 0.89 0.78 1xr7A1 LYS 51 H 0.01 0.38 0.20 -0.55 8.42 8.45 1xr7A1 LYS 51 HA 0.01 0.10 0.68 -0.75 4.32 4.35 1xr7A1 LYS 51 HB2 0.01 0.06 0.10 -0.04 1.87 2.00 1xr7A1 LYS 51 HB3 0.01 -0.08 0.22 -0.04 1.79 1.90 1xr7A1 LYS 51 HG2 0.01 0.02 0.06 -0.04 1.46 1.51 1xr7A1 LYS 51 HG3 0.01 0.15 -0.20 -0.04 1.46 1.37 1xr7A1 LYS 51 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 1xr7A1 LYS 51 HD3 0.01 -0.05 0.01 -0.04 1.68 1.61 1xr7A1 LYS 51 HE2 0.01 -0.01 0.05 -0.04 2.99 3.00 1xr7A1 LYS 51 HE3 0.01 0.00 0.02 -0.04 2.99 2.98 1xr7A1 VAL 52 H 0.03 0.30 0.02 -0.55 8.24 8.03 1xr7A1 VAL 52 HA 0.04 0.04 0.54 -0.75 4.13 3.99 1xr7A1 VAL 52 HB 0.04 0.20 -0.33 -0.04 2.12 1.99 1xr7A1 VAL 52 HG13 0.08 0.03 -0.44 -0.04 0.97 0.60 1xr7A1 VAL 52 HG23 0.04 0.00 0.04 -0.04 0.95 1.00 1xr7A1 ASP 53 H 0.05 0.16 0.11 -0.55 8.40 8.17 1xr7A1 ASP 53 HA 0.08 0.07 0.62 -0.75 4.63 4.66 1xr7A1 ASP 53 HB2 0.05 0.08 0.13 -0.04 2.71 2.93 1xr7A1 ASP 53 HB3 0.05 0.01 0.15 -0.04 2.70 2.87 1xr7A1 PHE 54 H 0.21 0.15 0.23 -0.55 8.34 8.38 1xr7A1 PHE 54 HA -0.01 0.20 0.25 -0.75 4.62 4.30 1xr7A1 PHE 54 HB2 0.01 0.12 0.14 -0.04 3.15 3.37 1xr7A1 PHE 54 HB3 0.02 -0.11 0.11 -0.04 3.06 3.03 1xr7A1 PHE 54 HD2 0.01 -0.05 -0.10 -0.04 7.28 7.10 1xr7A1 PHE 54 HE2 0.02 0.06 -0.25 -0.04 7.38 7.18 1xr7A1 PHE 54 HZ 0.01 0.21 -0.25 -0.04 7.32 7.25 1xr7A1 ASP 55 H 0.07 0.06 -0.01 -0.55 8.40 7.98 1xr7A1 ASP 55 HA -0.34 0.13 0.31 -0.75 4.63 3.98 1xr7A1 ASP 55 HB2 0.06 -0.06 0.10 -0.04 2.71 2.77 1xr7A1 ASP 55 HB3 0.07 0.08 -0.07 -0.04 2.70 2.74 1xr7A1 SER 56 H 0.02 0.04 -0.42 -0.55 8.46 7.55 1xr7A1 SER 56 HA 0.10 0.13 0.47 -0.75 4.49 4.44 1xr7A1 SER 56 HB2 0.04 -0.05 0.04 -0.04 3.95 3.94 1xr7A1 SER 56 HB3 0.04 0.08 -0.10 -0.04 3.93 3.91 1xr7A1 ALA 57 H -0.02 0.33 -0.14 -0.55 8.40 8.02 1xr7A1 ALA 57 HA -0.01 0.03 0.31 -0.75 4.34 3.92 1xr7A1 ALA 57 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 1xr7A1 LEU 58 H -0.28 0.21 -0.38 -0.55 8.37 7.38 1xr7A1 LEU 58 HA -0.23 0.14 0.70 -0.75 4.35 4.21 1xr7A1 LEU 58 HB2 -0.74 0.02 0.06 -0.04 1.64 0.94 1xr7A1 LEU 58 HB3 -0.58 -0.04 -0.01 -0.04 1.64 0.97 1xr7A1 LEU 58 HG -0.68 0.15 0.04 -0.04 1.64 1.11 1xr7A1 LEU 58 HD13 -1.10 -0.05 -0.12 -0.04 0.93 -0.39 1xr7A1 LEU 58 HD23 -0.33 -0.02 0.02 -0.04 0.89 0.53 1xr7A1 PHE 59 H -0.16 0.30 -0.17 -0.55 8.34 7.76 1xr7A1 PHE 59 HA 0.08 0.06 0.51 -0.75 4.62 4.51 1xr7A1 PHE 59 HB2 -0.09 0.09 0.18 -0.04 3.15 3.28 1xr7A1 PHE 59 HB3 -0.06 -0.00 0.18 -0.04 3.06 3.13 1xr7A1 PHE 59 HD2 -0.16 0.01 -0.03 -0.04 7.28 7.06 1xr7A1 PHE 59 HE2 -0.52 -0.05 -0.06 -0.04 7.38 6.71 1xr7A1 PHE 59 HZ -0.22 -0.04 -0.04 -0.04 7.32 6.97 1xr7A1 SER 60 H 0.01 0.17 -0.77 -0.55 8.46 7.32 1xr7A1 SER 60 HA 0.05 0.17 0.60 -0.75 4.49 4.55 1xr7A1 SER 60 HB2 -0.02 0.12 -0.04 -0.04 3.95 3.97 1xr7A1 SER 60 HB3 0.00 -0.05 0.01 -0.04 3.93 3.85 1xr7A1 LYS 61 H -0.10 0.28 -0.24 -0.55 8.42 7.80 1xr7A1 LYS 61 HA -0.17 -0.01 0.44 -0.75 4.32 3.83 1xr7A1 LYS 61 HB2 -0.26 0.03 0.12 -0.04 1.87 1.71 1xr7A1 LYS 61 HB3 -0.82 0.04 -0.02 -0.04 1.79 0.95 1xr7A1 LYS 61 HG2 -0.44 0.08 -0.00 -0.04 1.46 1.06 1xr7A1 LYS 61 HG3 -0.21 -0.12 0.07 -0.04 1.46 1.15 1xr7A1 LYS 61 HD2 -0.25 0.00 0.03 -0.04 1.69 1.43 1xr7A1 LYS 61 HD3 -0.54 0.05 -0.08 -0.04 1.68 1.07 1xr7A1 LYS 61 HE2 -0.11 -0.11 0.02 -0.04 2.99 2.76 1xr7A1 LYS 61 HE3 -0.08 -0.01 0.04 -0.04 2.99 2.89 1xr7A1 TYR 62 H 0.04 0.17 -0.71 -0.55 8.29 7.23 1xr7A1 TYR 62 HA -0.01 0.42 0.84 -0.75 4.56 5.06 1xr7A1 TYR 62 HB2 -0.06 -0.01 0.16 -0.04 3.06 3.12 1xr7A1 TYR 62 HB3 -0.04 -0.02 -0.09 -0.04 2.98 2.79 1xr7A1 TYR 62 HD2 0.02 0.10 -0.15 -0.04 7.15 7.08 1xr7A1 TYR 62 HE2 0.01 0.00 -0.15 -0.04 6.85 6.67 1xr7A1 LYS 63 H 0.05 0.38 0.03 -0.55 8.42 8.32 1xr7A1 LYS 63 HA 0.04 0.08 0.88 -0.75 4.32 4.57 1xr7A1 LYS 63 HB2 0.02 0.06 -0.02 -0.04 1.87 1.90 1xr7A1 LYS 63 HB3 0.02 -0.10 0.18 -0.04 1.79 1.86 1xr7A1 LYS 63 HG2 0.03 0.12 -0.37 -0.04 1.46 1.20 1xr7A1 LYS 63 HG3 0.02 -0.07 -0.03 -0.04 1.46 1.33 1xr7A1 LYS 63 HD2 0.02 -0.09 0.04 -0.04 1.69 1.62 1xr7A1 LYS 63 HD3 0.02 0.10 0.12 -0.04 1.68 1.88 1xr7A1 LYS 63 HE2 0.02 -0.07 0.01 -0.04 2.99 2.90 1xr7A1 LYS 63 HE3 0.03 0.03 0.00 -0.04 2.99 3.01 1xr7A1 GLY 64 H 0.05 0.24 -0.14 -0.55 8.43 8.04 1xr7A1 GLY 64 HA2 0.02 -0.09 0.24 -0.51 4.01 3.67 1xr7A1 GLY 64 HA3 0.03 0.11 0.38 -0.51 4.01 4.01 1xr7A1 ASN 65 H 0.03 0.10 0.11 -0.55 8.53 8.22 1xr7A1 ASN 65 HA 0.09 0.26 0.88 -0.75 4.76 5.24 1xr7A1 ASN 65 HB2 -0.00 -0.09 0.09 -0.04 2.88 2.84 1xr7A1 ASN 65 HB3 0.02 0.07 0.04 -0.04 2.79 2.88 1xr7A1 ASN 65 HD21 -0.06 0.32 -0.18 -0.04 7.03 7.07 1xr7A1 ASN 65 HD22 -0.07 -0.09 -0.03 -0.04 7.74 7.50 1xr7A1 THR 66 H 0.18 0.21 0.09 -0.55 8.28 8.21 1xr7A1 THR 66 HA 0.06 0.04 0.57 -0.75 4.39 4.30 1xr7A1 THR 66 HB 0.09 0.05 -0.20 -0.04 4.32 4.21 1xr7A1 THR 66 HG23 0.00 0.03 -0.09 -0.04 1.22 1.12 1xr7A1 GLU 67 H 0.02 0.11 0.14 -0.55 8.60 8.32 1xr7A1 GLU 67 HA 0.07 0.07 0.60 -0.75 4.29 4.27 1xr7A1 GLU 67 HB2 0.02 0.02 0.11 -0.04 2.09 2.20 1xr7A1 GLU 67 HB3 -0.00 -0.02 0.22 -0.04 1.99 2.15 1xr7A1 GLU 67 HG2 -0.01 -0.03 0.01 -0.04 2.34 2.27 1xr7A1 GLU 67 HG3 -0.02 -0.00 -0.19 -0.04 2.34 2.08 1xr7A1 CYS 68 H -0.08 0.28 0.27 -0.55 8.50 8.41 1xr7A1 CYS 68 HA -0.11 0.08 0.47 -0.75 4.58 4.26 1xr7A1 CYS 68 HB2 -0.15 -0.11 0.15 -0.04 2.97 2.81 1xr7A1 CYS 68 HB3 -0.17 0.33 -0.05 -0.04 2.97 3.04 1xr7A1 SER 69 H -0.11 0.27 0.17 -0.55 8.46 8.25 1xr7A1 SER 69 HA -0.09 0.12 0.86 -0.75 4.49 4.62 1xr7A1 SER 69 HB2 -0.06 0.07 -0.04 -0.04 3.95 3.88 1xr7A1 SER 69 HB3 -0.04 -0.03 0.11 -0.04 3.93 3.92 1xr7A1 LEU 70 H -0.08 0.11 0.14 -0.55 8.37 8.00 1xr7A1 LEU 70 HA -0.14 0.00 0.50 -0.75 4.35 3.96 1xr7A1 LEU 70 HB2 -0.04 -0.00 0.13 -0.04 1.64 1.68 1xr7A1 LEU 70 HB3 -0.04 0.05 -0.04 -0.04 1.64 1.58 1xr7A1 LEU 70 HG -0.03 0.04 -0.01 -0.04 1.64 1.60 1xr7A1 LEU 70 HD13 -0.12 -0.01 0.01 -0.04 0.93 0.76 1xr7A1 LEU 70 HD23 -0.03 0.00 0.04 -0.04 0.89 0.86 1xr7A1 ASN 71 H -0.05 0.07 0.23 -0.55 8.53 8.24 1xr7A1 ASN 71 HA -0.04 0.24 0.60 -0.75 4.76 4.81 1xr7A1 ASN 71 HB2 -0.08 -0.09 0.21 -0.04 2.88 2.87 1xr7A1 ASN 71 HB3 -0.03 0.21 0.01 -0.04 2.79 2.93 1xr7A1 ASN 71 HD21 0.35 0.04 -0.01 -0.04 7.03 7.38 1xr7A1 ASN 71 HD22 0.09 0.13 -0.01 -0.04 7.74 7.91 1xr7A1 GLU 72 H -0.09 0.24 0.16 -0.55 8.60 8.36 1xr7A1 GLU 72 HA 0.00 0.12 0.38 -0.75 4.29 4.04 1xr7A1 GLU 72 HB2 -0.05 0.05 0.13 -0.04 2.09 2.19 1xr7A1 GLU 72 HB3 -0.13 0.01 0.13 -0.04 1.99 1.96 1xr7A1 GLU 72 HG2 0.07 -0.01 -0.15 -0.04 2.34 2.22 1xr7A1 GLU 72 HG3 0.02 0.01 0.05 -0.04 2.34 2.38 1xr7A1 HIS 73 H -0.07 0.11 -0.10 -0.55 8.41 7.82 1xr7A1 HIS 73 HA 0.03 0.12 0.38 -0.75 4.63 4.40 1xr7A1 HIS 73 HB2 0.07 -0.04 0.06 -0.04 3.26 3.31 1xr7A1 HIS 73 HB3 0.05 0.10 -0.01 -0.04 3.20 3.30 1xr7A1 HIS 73 HD2 0.02 -0.05 -0.09 -0.04 6.97 6.80 1xr7A1 HIS 73 HE1 0.00 0.10 -0.06 -0.04 7.75 7.75 1xr7A1 ILE 74 H 0.10 0.07 -0.18 -0.55 8.25 7.69 1xr7A1 ILE 74 HA 0.12 0.12 0.47 -0.75 4.18 4.14 1xr7A1 ILE 74 HB -0.04 -0.05 0.14 -0.04 1.89 1.90 1xr7A1 ILE 74 HG12 -0.04 0.07 -0.01 -0.04 1.49 1.47 1xr7A1 ILE 74 HG13 -0.02 -0.05 0.03 -0.04 1.21 1.13 1xr7A1 ILE 74 HG23 -0.01 0.02 -0.11 -0.04 0.93 0.79 1xr7A1 ILE 74 HD13 -0.59 -0.00 -0.02 -0.04 0.88 0.23 1xr7A1 GLN 75 H 0.05 0.30 -0.33 -0.55 8.47 7.95 1xr7A1 GLN 75 HA 0.06 0.04 0.42 -0.75 4.36 4.12 1xr7A1 GLN 75 HB2 0.03 0.12 0.15 -0.04 2.15 2.40 1xr7A1 GLN 75 HB3 0.05 0.12 0.11 -0.04 2.02 2.25 1xr7A1 GLN 75 HG2 0.03 -0.00 -0.02 -0.04 2.40 2.37 1xr7A1 GLN 75 HG3 0.04 -0.01 0.05 -0.04 2.39 2.43 1xr7A1 GLN 75 HE21 0.00 -0.02 -0.06 -0.04 6.97 6.84 1xr7A1 GLN 75 HE22 0.00 0.03 -0.10 -0.04 7.69 7.58 1xr7A1 VAL 76 H 0.09 0.47 -0.01 -0.55 8.24 8.24 1xr7A1 VAL 76 HA 0.08 0.06 0.60 -0.75 4.13 4.13 1xr7A1 VAL 76 HB 0.07 -0.03 0.10 -0.04 2.12 2.23 1xr7A1 VAL 76 HG13 0.08 0.08 0.02 -0.04 0.97 1.11 1xr7A1 VAL 76 HG23 0.07 0.02 -0.03 -0.04 0.95 0.97 1xr7A1 ALA 77 H 0.10 0.45 -0.24 -0.55 8.40 8.16 1xr7A1 ALA 77 HA 0.10 0.02 0.48 -0.75 4.34 4.19 1xr7A1 ALA 77 HB3 0.09 0.05 0.15 -0.04 1.41 1.65 1xr7A1 VAL 78 H 0.12 0.45 -0.16 -0.55 8.24 8.09 1xr7A1 VAL 78 HA 0.17 0.04 0.41 -0.75 4.13 3.99 1xr7A1 VAL 78 HB 0.09 0.12 0.18 -0.04 2.12 2.48 1xr7A1 VAL 78 HG13 0.09 -0.01 -0.19 -0.04 0.97 0.81 1xr7A1 VAL 78 HG23 0.11 0.03 0.05 -0.04 0.95 1.11 1xr7A1 ALA 79 H 0.11 0.36 -0.19 -0.55 8.40 8.13 1xr7A1 ALA 79 HA 0.08 0.05 0.39 -0.75 4.34 4.11 1xr7A1 ALA 79 HB3 0.08 0.01 0.11 -0.04 1.41 1.57 1xr7A1 HIS 80 H 0.21 0.53 -0.17 -0.55 8.41 8.43 1xr7A1 HIS 80 HA 0.07 0.01 0.44 -0.75 4.63 4.39 1xr7A1 HIS 80 HB2 0.06 -0.02 0.12 -0.04 3.26 3.39 1xr7A1 HIS 80 HB3 0.08 0.08 0.18 -0.04 3.20 3.51 1xr7A1 HIS 80 HD2 0.05 -0.03 -0.00 -0.04 6.97 6.94 1xr7A1 HIS 80 HE1 0.05 0.26 -0.16 -0.04 7.75 7.86 1xr7A1 TYR 81 H 0.29 0.57 -0.02 -0.55 8.29 8.57 1xr7A1 TYR 81 HA -0.03 0.07 0.44 -0.75 4.56 4.28 1xr7A1 TYR 81 HB2 0.09 0.05 0.10 -0.04 3.06 3.25 1xr7A1 TYR 81 HB3 0.07 0.02 0.09 -0.04 2.98 3.12 1xr7A1 TYR 81 HD2 0.06 -0.02 -0.00 -0.04 7.15 7.14 1xr7A1 TYR 81 HE2 0.08 0.01 -0.07 -0.04 6.85 6.83 1xr7A1 SER 82 H 0.10 0.49 -0.24 -0.55 8.46 8.26 1xr7A1 SER 82 HA -0.09 0.02 0.44 -0.75 4.49 4.11 1xr7A1 SER 82 HB2 0.04 0.06 0.17 -0.04 3.95 4.18 1xr7A1 SER 82 HB3 0.02 -0.03 0.02 -0.04 3.93 3.89 1xr7A1 ALA 83 H -0.02 0.46 -0.18 -0.55 8.40 8.11 1xr7A1 ALA 83 HA -0.02 0.01 0.40 -0.75 4.34 3.97 1xr7A1 ALA 83 HB3 -0.03 0.01 0.13 -0.04 1.41 1.48 1xr7A1 GLN 84 H -0.14 0.44 -0.16 -0.55 8.47 8.06 1xr7A1 GLN 84 HA -0.08 -0.01 0.59 -0.75 4.36 4.11 1xr7A1 GLN 84 HB2 -0.19 0.00 0.16 -0.04 2.15 2.08 1xr7A1 GLN 84 HB3 -0.08 0.18 0.20 -0.04 2.02 2.27 1xr7A1 GLN 84 HG2 -0.03 0.10 0.02 -0.04 2.40 2.45 1xr7A1 GLN 84 HG3 -0.04 -0.11 0.12 -0.04 2.39 2.32 1xr7A1 GLN 84 HE21 0.18 -0.08 -0.01 -0.04 6.97 7.02 1xr7A1 GLN 84 HE22 0.12 0.49 0.01 -0.04 7.69 8.28 1xr7A1 LEU 85 H -0.18 0.51 -0.09 -0.55 8.37 8.07 1xr7A1 LEU 85 HA -0.12 0.07 0.43 -0.75 4.35 3.97 1xr7A1 LEU 85 HB2 -0.15 0.08 0.11 -0.04 1.64 1.63 1xr7A1 LEU 85 HB3 -0.04 -0.10 0.04 -0.04 1.64 1.49 1xr7A1 LEU 85 HG -0.68 0.18 0.08 -0.04 1.64 1.18 1xr7A1 LEU 85 HD13 -0.45 -0.04 -0.05 -0.04 0.93 0.36 1xr7A1 LEU 85 HD23 -0.17 0.02 0.03 -0.04 0.89 0.73 1xr7A1 ALA 86 H -0.05 0.42 -0.26 -0.55 8.40 7.97 1xr7A1 ALA 86 HA 0.01 0.01 0.49 -0.75 4.34 4.10 1xr7A1 ALA 86 HB3 -0.01 0.04 0.09 -0.04 1.41 1.50 1xr7A1 THR 87 H -0.03 0.36 -0.34 -0.55 8.28 7.72 1xr7A1 THR 87 HA -0.01 -0.03 0.43 -0.75 4.39 4.03 1xr7A1 THR 87 HB -0.03 0.44 0.15 -0.04 4.32 4.84 1xr7A1 THR 87 HG23 -0.01 -0.04 -0.09 -0.04 1.22 1.04 1xr7A1 LEU 88 H -0.02 0.40 -0.57 -0.55 8.37 7.63 1xr7A1 LEU 88 HA -0.00 0.06 0.46 -0.75 4.35 4.11 1xr7A1 LEU 88 HB2 0.01 0.15 0.04 -0.04 1.64 1.80 1xr7A1 LEU 88 HB3 0.01 -0.06 -0.00 -0.04 1.64 1.54 1xr7A1 LEU 88 HG -0.05 0.01 -0.06 -0.04 1.64 1.50 1xr7A1 LEU 88 HD13 -0.13 -0.01 -0.07 -0.04 0.93 0.68 1xr7A1 LEU 88 HD23 -0.04 -0.02 -0.06 -0.04 0.89 0.73 1xr7A1 ASP 89 H 0.01 0.44 -0.19 -0.55 8.40 8.12 1xr7A1 ASP 89 HA 0.02 0.05 0.32 -0.75 4.63 4.26 1xr7A1 ASP 89 HB2 0.01 0.04 -0.12 -0.04 2.71 2.59 1xr7A1 ASP 89 HB3 0.01 0.08 -0.01 -0.04 2.70 2.74 1xr7A1 ILE 90 H 0.07 0.08 -0.11 -0.55 8.25 7.74 1xr7A1 ILE 90 HA 0.09 0.05 0.39 -0.75 4.18 3.95 1xr7A1 ILE 90 HB 0.25 0.02 -0.03 -0.04 1.89 2.08 1xr7A1 ILE 90 HG12 0.16 -0.00 -0.02 -0.04 1.49 1.58 1xr7A1 ILE 90 HG13 0.10 -0.02 -0.12 -0.04 1.21 1.13 1xr7A1 ILE 90 HG23 0.28 0.03 -0.32 -0.04 0.93 0.88 1xr7A1 ILE 90 HD13 0.19 -0.01 -0.03 -0.04 0.88 1.00 1xr7A1 ASP 91 H 0.07 0.09 0.14 -0.55 8.40 8.16 1xr7A1 ASP 91 HA -0.03 0.13 0.53 -0.75 4.63 4.50 1xr7A1 ASP 91 HB2 0.02 0.04 0.16 -0.04 2.71 2.89 1xr7A1 ASP 91 HB3 0.03 -0.04 0.20 -0.04 2.70 2.86 1xr7A1 PRO 92 HA -1.26 0.06 0.37 -0.51 4.44 3.10 1xr7A1 PRO 92 HB2 -0.43 0.06 0.05 -0.04 2.28 1.92 1xr7A1 PRO 92 HB3 -0.55 0.26 0.08 -0.04 2.02 1.77 1xr7A1 PRO 92 HG2 -0.18 -0.08 0.03 -0.04 2.03 1.76 1xr7A1 PRO 92 HG3 -0.17 0.04 0.08 -0.04 2.03 1.94 1xr7A1 PRO 92 HD2 -0.10 -0.05 0.24 -0.04 3.68 3.73 1xr7A1 PRO 92 HD3 -0.12 0.43 0.32 -0.04 3.65 4.24 1xr7A1 GLN 93 H -0.13 -0.03 -0.35 -0.55 8.47 7.42 1xr7A1 GLN 93 HA -0.11 0.07 0.55 -0.75 4.36 4.11 1xr7A1 GLN 93 HB2 -0.04 -0.04 0.02 -0.04 2.15 2.04 1xr7A1 GLN 93 HB3 -0.04 0.07 0.06 -0.04 2.02 2.06 1xr7A1 GLN 93 HG2 -0.07 -0.03 0.02 -0.04 2.40 2.28 1xr7A1 GLN 93 HG3 -0.04 -0.04 0.03 -0.04 2.39 2.29 1xr7A1 GLN 93 HE21 -0.05 -0.04 0.03 -0.04 6.97 6.87 1xr7A1 GLN 93 HE22 -0.04 0.01 0.05 -0.04 7.69 7.67 1xr7A1 PRO 94 HA -0.01 0.30 0.66 -0.51 4.44 4.88 1xr7A1 PRO 94 HB2 -0.03 0.01 0.00 -0.04 2.28 2.22 1xr7A1 PRO 94 HB3 -0.05 -0.01 0.07 -0.04 2.02 1.98 1xr7A1 PRO 94 HG2 -0.03 -0.04 0.03 -0.04 2.03 1.94 1xr7A1 PRO 94 HG3 -0.05 -0.01 0.08 -0.04 2.03 2.00 1xr7A1 PRO 94 HD2 -0.05 0.01 0.24 -0.04 3.68 3.83 1xr7A1 PRO 94 HD3 -0.08 0.18 0.25 -0.04 3.65 3.96 1xr7A1 ILE 95 H 0.00 0.42 0.30 -0.55 8.25 8.42 1xr7A1 ILE 95 HA 0.02 0.15 0.87 -0.75 4.18 4.46 1xr7A1 ILE 95 HB 0.04 -0.08 0.03 -0.04 1.89 1.84 1xr7A1 ILE 95 HG12 0.03 0.17 0.14 -0.04 1.49 1.79 1xr7A1 ILE 95 HG13 0.03 -0.08 -0.20 -0.04 1.21 0.92 1xr7A1 ILE 95 HG23 0.04 0.02 -0.12 -0.04 0.93 0.84 1xr7A1 ILE 95 HD13 0.06 -0.04 -0.27 -0.04 0.88 0.59 1xr7A1 ALA 96 H 0.02 0.13 0.13 -0.55 8.40 8.14 1xr7A1 ALA 96 HA 0.02 0.12 0.46 -0.75 4.34 4.19 1xr7A1 ALA 96 HB3 0.03 0.01 0.13 -0.04 1.41 1.53 1xr7A1 MET 97 H 0.02 0.19 0.18 -0.55 8.47 8.32 1xr7A1 MET 97 HA 0.02 0.15 0.33 -0.75 4.52 4.26 1xr7A1 MET 97 HB2 0.02 0.06 0.14 -0.04 2.15 2.33 1xr7A1 MET 97 HB3 0.02 -0.01 0.03 -0.04 2.03 2.03 1xr7A1 MET 97 HG2 -0.01 -0.04 0.01 -0.04 2.63 2.55 1xr7A1 MET 97 HG3 0.01 0.06 0.03 -0.04 2.56 2.62 1xr7A1 MET 97 HE3 0.02 0.01 -0.00 -0.04 2.10 2.09 1xr7A1 GLU 98 H 0.05 0.06 -0.26 -0.55 8.60 7.91 1xr7A1 GLU 98 HA 0.12 0.08 0.44 -0.75 4.29 4.17 1xr7A1 GLU 98 HB2 0.08 -0.04 0.04 -0.04 2.09 2.13 1xr7A1 GLU 98 HB3 0.16 0.10 -0.03 -0.04 1.99 2.19 1xr7A1 GLU 98 HG2 0.09 0.07 0.03 -0.04 2.34 2.49 1xr7A1 GLU 98 HG3 0.15 0.03 0.04 -0.04 2.34 2.53 1xr7A1 ASP 99 H 0.06 0.15 -0.28 -0.55 8.40 7.78 1xr7A1 ASP 99 HA 0.09 0.32 0.44 -0.75 4.63 4.73 1xr7A1 ASP 99 HB2 0.05 0.13 -0.00 -0.04 2.71 2.84 1xr7A1 ASP 99 HB3 0.06 0.02 -0.16 -0.04 2.70 2.58 1xr7A1 SER 100 H 0.03 0.24 -0.33 -0.55 8.46 7.86 1xr7A1 SER 100 HA 0.05 0.09 0.38 -0.75 4.49 4.26 1xr7A1 SER 100 HB2 0.01 0.06 0.06 -0.04 3.95 4.04 1xr7A1 SER 100 HB3 0.03 -0.05 -0.02 -0.04 3.93 3.85 1xr7A1 VAL 101 H -0.09 0.24 -0.38 -0.55 8.24 7.47 1xr7A1 VAL 101 HA -0.19 0.09 0.66 -0.75 4.13 3.93 1xr7A1 VAL 101 HB -0.57 0.05 0.14 -0.04 2.12 1.70 1xr7A1 VAL 101 HG13 -0.95 -0.02 -0.16 -0.04 0.97 -0.20 1xr7A1 VAL 101 HG23 -0.17 0.02 -0.05 -0.04 0.95 0.71 1xr7A1 PHE 102 H -0.06 0.55 0.11 -0.55 8.34 8.39 1xr7A1 PHE 102 HA 0.02 0.08 0.69 -0.75 4.62 4.66 1xr7A1 PHE 102 HB2 0.02 0.13 0.09 -0.04 3.15 3.35 1xr7A1 PHE 102 HB3 0.02 -0.02 0.14 -0.04 3.06 3.15 1xr7A1 PHE 102 HD2 0.01 0.05 0.02 -0.04 7.28 7.32 1xr7A1 PHE 102 HE2 0.01 -0.01 -0.13 -0.04 7.38 7.20 1xr7A1 PHE 102 HZ 0.01 -0.08 -0.32 -0.04 7.32 6.88 1xr7A1 GLY 103 H 0.07 0.14 -0.28 -0.55 8.43 7.82 1xr7A1 GLY 103 HA2 0.08 0.16 0.14 -0.51 4.01 3.88 1xr7A1 GLY 103 HA3 0.08 0.06 0.41 -0.51 4.01 4.05 1xr7A1 MET 104 H 0.08 0.55 0.22 -0.55 8.47 8.77 1xr7A1 MET 104 HA 0.06 0.07 0.28 -0.75 4.52 4.17 1xr7A1 MET 104 HB2 0.06 -0.11 0.19 -0.04 2.15 2.25 1xr7A1 MET 104 HB3 0.07 0.07 0.01 -0.04 2.03 2.14 1xr7A1 MET 104 HG2 0.08 -0.01 -0.21 -0.04 2.63 2.45 1xr7A1 MET 104 HG3 0.07 0.19 -0.25 -0.04 2.56 2.53 1xr7A1 MET 104 HE3 0.07 0.02 -0.15 -0.04 2.10 2.00 1xr7A1 ASP 105 H 0.05 0.13 0.11 -0.55 8.40 8.15 1xr7A1 ASP 105 HA 0.05 0.04 0.48 -0.75 4.63 4.44 1xr7A1 ASP 105 HB2 0.04 -0.03 0.17 -0.04 2.71 2.85 1xr7A1 ASP 105 HB3 0.05 0.07 0.03 -0.04 2.70 2.82 1xr7A1 GLY 106 H 0.07 0.13 0.17 -0.55 8.43 8.26 1xr7A1 GLY 106 HA2 0.12 0.03 0.31 -0.51 4.01 3.95 1xr7A1 GLY 106 HA3 0.12 0.19 0.54 -0.51 4.01 4.35 1xr7A1 LEU 107 H 0.10 0.42 -0.53 -0.55 8.37 7.81 1xr7A1 LEU 107 HA 0.20 0.10 0.81 -0.75 4.35 4.71 1xr7A1 LEU 107 HB2 0.14 0.06 -0.25 -0.04 1.64 1.55 1xr7A1 LEU 107 HB3 0.10 -0.14 -0.03 -0.04 1.64 1.54 1xr7A1 LEU 107 HG 0.11 0.19 -0.19 -0.04 1.64 1.71 1xr7A1 LEU 107 HD13 0.22 -0.02 -0.03 -0.04 0.93 1.05 1xr7A1 LEU 107 HD23 0.12 0.01 -0.13 -0.04 0.89 0.85 1xr7A1 GLU 108 H 0.06 0.10 -0.02 -0.55 8.60 8.19 1xr7A1 GLU 108 HA 0.03 0.02 0.38 -0.75 4.29 3.96 1xr7A1 GLU 108 HB2 -0.03 -0.03 0.08 -0.04 2.09 2.07 1xr7A1 GLU 108 HB3 -0.00 0.01 -0.05 -0.04 1.99 1.90 1xr7A1 GLU 108 HG2 0.00 0.15 -0.02 -0.04 2.34 2.43 1xr7A1 GLU 108 HG3 0.00 -0.04 0.07 -0.04 2.34 2.34 1xr7A1 ALA 109 H 0.04 0.04 0.08 -0.55 8.40 8.01 1xr7A1 ALA 109 HA 0.05 0.06 0.14 -0.75 4.34 3.83 1xr7A1 ALA 109 HB3 0.08 0.04 0.04 -0.04 1.41 1.53 1xr7A1 LEU 110 H -0.03 0.52 0.13 -0.55 8.37 8.44 1xr7A1 LEU 110 HA -0.01 -0.04 0.46 -0.75 4.35 4.01 1xr7A1 LEU 110 HB2 -0.06 0.19 0.25 -0.04 1.64 1.98 1xr7A1 LEU 110 HB3 -0.07 -0.07 0.01 -0.04 1.64 1.47 1xr7A1 LEU 110 HG -0.04 0.05 -0.08 -0.04 1.64 1.53 1xr7A1 LEU 110 HD13 -0.00 -0.02 0.02 -0.04 0.93 0.89 1xr7A1 LEU 110 HD23 -0.06 -0.00 -0.02 -0.04 0.89 0.77 1xr7A1 ASP 111 H -0.02 0.10 0.14 -0.55 8.40 8.07 1xr7A1 ASP 111 HA -0.00 0.08 0.61 -0.75 4.63 4.57 1xr7A1 ASP 111 HB2 -0.02 0.10 0.14 -0.04 2.71 2.88 1xr7A1 ASP 111 HB3 -0.03 -0.02 0.14 -0.04 2.70 2.76 1xr7A1 LEU 112 H 0.00 0.17 0.16 -0.55 8.37 8.15 1xr7A1 LEU 112 HA -0.02 0.18 0.47 -0.75 4.35 4.22 1xr7A1 LEU 112 HB2 0.02 0.03 0.08 -0.04 1.64 1.73 1xr7A1 LEU 112 HB3 0.01 -0.05 0.04 -0.04 1.64 1.60 1xr7A1 LEU 112 HG -0.00 -0.04 -0.11 -0.04 1.64 1.44 1xr7A1 LEU 112 HD13 -0.04 0.10 -0.27 -0.04 0.93 0.68 1xr7A1 LEU 112 HD23 0.08 -0.00 -0.07 -0.04 0.89 0.85 1xr7A1 ASN 113 H -0.01 -0.03 -0.16 -0.55 8.53 7.79 1xr7A1 ASN 113 HA -0.00 0.15 0.74 -0.75 4.76 4.89 1xr7A1 ASN 113 HB2 -0.01 -0.04 0.06 -0.04 2.88 2.85 1xr7A1 ASN 113 HB3 -0.01 0.04 0.00 -0.04 2.79 2.78 1xr7A1 ASN 113 HD21 0.01 0.04 -0.01 -0.04 7.03 7.02 1xr7A1 ASN 113 HD22 -0.00 -0.00 0.02 -0.04 7.74 7.71 1xr7A1 THR 114 H -0.03 -0.03 -0.12 -0.55 8.28 7.56 1xr7A1 THR 114 HA -0.06 0.07 0.42 -0.75 4.39 4.07 1xr7A1 THR 114 HB -0.10 -0.02 0.13 -0.04 4.32 4.29 1xr7A1 THR 114 HG23 -0.06 -0.01 0.03 -0.04 1.22 1.14 1xr7A1 SER 115 H -0.13 0.08 0.16 -0.55 8.46 8.02 1xr7A1 SER 115 HA 0.04 0.07 0.38 -0.75 4.49 4.22 1xr7A1 SER 115 HB2 0.01 0.06 0.17 -0.04 3.95 4.15 1xr7A1 SER 115 HB3 -0.03 0.03 0.13 -0.04 3.93 4.02 1xr7A1 ALA 116 H 0.07 0.16 0.18 -0.55 8.40 8.26 1xr7A1 ALA 116 HA 0.03 0.18 0.73 -0.75 4.34 4.52 1xr7A1 ALA 116 HB3 -0.05 0.01 0.03 -0.04 1.41 1.36 1xr7A1 GLY 117 H 0.16 -0.02 -0.27 -0.55 8.43 7.76 1xr7A1 GLY 117 HA2 0.21 0.07 0.21 -0.51 4.01 3.99 1xr7A1 GLY 117 HA3 0.17 0.16 0.23 -0.51 4.01 4.06 1xr7A1 TYR 118 H 0.21 0.25 0.13 -0.55 8.29 8.33 1xr7A1 TYR 118 HA -0.08 -0.05 0.54 -0.75 4.56 4.21 1xr7A1 TYR 118 HB2 -0.01 0.01 0.04 -0.04 3.06 3.06 1xr7A1 TYR 118 HB3 -0.03 0.14 0.10 -0.04 2.98 3.15 1xr7A1 TYR 118 HD2 -0.07 -0.03 -0.12 -0.04 7.15 6.89 1xr7A1 TYR 118 HE2 -0.06 0.05 0.00 -0.04 6.85 6.80 1xr7A1 PRO 119 HA -1.32 0.05 0.39 -0.51 4.44 3.05 1xr7A1 PRO 119 HB2 -0.87 0.02 0.03 -0.04 2.28 1.43 1xr7A1 PRO 119 HB3 -1.38 0.10 0.11 -0.04 2.02 0.81 1xr7A1 PRO 119 HG2 -2.19 0.03 0.04 -0.04 2.03 -0.13 1xr7A1 PRO 119 HG3 -0.90 0.13 0.06 -0.04 2.03 1.28 1xr7A1 PRO 119 HD2 -2.07 0.01 0.18 -0.04 3.68 1.76 1xr7A1 PRO 119 HD3 -0.67 0.22 0.45 -0.04 3.65 3.61 1xr7A1 TYR 120 H -0.54 0.28 -0.19 -0.55 8.29 7.30 1xr7A1 TYR 120 HA -0.16 0.02 0.22 -0.75 4.56 3.88 1xr7A1 TYR 120 HB2 -0.05 0.03 -0.08 -0.04 3.06 2.92 1xr7A1 TYR 120 HB3 -0.05 0.02 -0.00 -0.04 2.98 2.91 1xr7A1 TYR 120 HD2 -0.07 0.10 -0.14 -0.04 7.15 7.00 1xr7A1 TYR 120 HE2 0.04 -0.06 0.00 -0.04 6.85 6.80 1xr7A1 VAL 121 H 0.02 0.40 -0.20 -0.55 8.24 7.91 1xr7A1 VAL 121 HA 0.08 0.10 0.47 -0.75 4.13 4.03 1xr7A1 VAL 121 HB 0.14 -0.05 -0.01 -0.04 2.12 2.16 1xr7A1 VAL 121 HG13 0.06 0.00 -0.25 -0.04 0.97 0.74 1xr7A1 VAL 121 HG23 0.13 0.00 0.06 -0.04 0.95 1.10 1xr7A1 THR 122 H -0.08 0.37 -0.21 -0.55 8.28 7.80 1xr7A1 THR 122 HA 0.02 0.16 0.79 -0.75 4.39 4.60 1xr7A1 THR 122 HB -0.01 0.00 0.12 -0.04 4.32 4.40 1xr7A1 THR 122 HG23 0.02 -0.02 -0.06 -0.04 1.22 1.12 1xr7A1 LEU 123 H -0.04 0.20 -0.23 -0.55 8.37 7.76 1xr7A1 LEU 123 HA -0.01 0.19 0.62 -0.75 4.35 4.40 1xr7A1 LEU 123 HB2 -0.05 -0.02 0.07 -0.04 1.64 1.60 1xr7A1 LEU 123 HB3 0.03 -0.02 0.07 -0.04 1.64 1.68 1xr7A1 LEU 123 HG 0.01 -0.00 0.00 -0.04 1.64 1.61 1xr7A1 LEU 123 HD13 -0.08 0.03 -0.14 -0.04 0.93 0.70 1xr7A1 LEU 123 HD23 -0.19 0.00 -0.14 -0.04 0.89 0.53 1xr7A1 GLY 124 H 0.03 0.17 -0.33 -0.55 8.43 7.76 1xr7A1 GLY 124 HA2 0.04 0.02 0.24 -0.51 4.01 3.80 1xr7A1 GLY 124 HA3 0.03 0.08 0.54 -0.51 4.01 4.16 1xr7A1 ILE 125 H 0.07 0.32 -0.11 -0.55 8.25 7.98 1xr7A1 ILE 125 HA 0.05 0.10 0.80 -0.75 4.18 4.37 1xr7A1 ILE 125 HB 0.20 -0.06 0.11 -0.04 1.89 2.09 1xr7A1 ILE 125 HG12 0.08 0.01 -0.08 -0.04 1.49 1.46 1xr7A1 ILE 125 HG13 0.08 0.12 -0.32 -0.04 1.21 1.04 1xr7A1 ILE 125 HG23 0.03 -0.01 -0.15 -0.04 0.93 0.75 1xr7A1 ILE 125 HD13 0.17 -0.01 -0.05 -0.04 0.88 0.95 1xr7A1 LYS 126 H 0.02 0.14 0.16 -0.55 8.42 8.19 1xr7A1 LYS 126 HA 0.02 0.17 0.80 -0.75 4.32 4.55 1xr7A1 LYS 126 HB2 0.01 0.05 0.15 -0.04 1.87 2.04 1xr7A1 LYS 126 HB3 0.03 0.11 -0.03 -0.04 1.79 1.85 1xr7A1 LYS 126 HG2 0.01 -0.05 0.01 -0.04 1.46 1.39 1xr7A1 LYS 126 HG3 0.00 -0.26 -0.08 -0.04 1.46 1.09 1xr7A1 LYS 126 HD2 0.02 0.05 0.01 -0.04 1.69 1.73 1xr7A1 LYS 126 HD3 0.02 0.08 -0.00 -0.04 1.68 1.74 1xr7A1 LYS 126 HE2 0.02 0.05 -0.03 -0.04 2.99 2.98 1xr7A1 LYS 126 HE3 0.01 -0.09 -0.10 -0.04 2.99 2.77 1xr7A1 LYS 127 H -0.02 0.31 0.15 -0.55 8.42 8.31 1xr7A1 LYS 127 HA -0.10 0.05 0.38 -0.75 4.32 3.89 1xr7A1 LYS 127 HB2 -0.02 0.29 0.15 -0.04 1.87 2.25 1xr7A1 LYS 127 HB3 -0.04 -0.02 0.03 -0.04 1.79 1.72 1xr7A1 LYS 127 HG2 -0.07 -0.09 0.01 -0.04 1.46 1.26 1xr7A1 LYS 127 HG3 -0.03 0.02 -0.07 -0.04 1.46 1.34 1xr7A1 LYS 127 HD2 -0.03 0.01 -0.06 -0.04 1.69 1.57 1xr7A1 LYS 127 HD3 -0.04 -0.06 -0.05 -0.04 1.68 1.49 1xr7A1 LYS 127 HE2 -0.02 -0.13 -0.05 -0.04 2.99 2.74 1xr7A1 LYS 127 HE3 -0.02 0.14 -0.47 -0.04 2.99 2.60 1xr7A1 LYS 128 H -0.01 0.14 -0.07 -0.55 8.42 7.92 1xr7A1 LYS 128 HA 0.01 0.27 0.59 -0.75 4.32 4.43 1xr7A1 LYS 128 HB2 0.01 -0.02 0.04 -0.04 1.87 1.86 1xr7A1 LYS 128 HB3 0.02 0.00 0.15 -0.04 1.79 1.92 1xr7A1 LYS 128 HG2 0.01 0.01 0.05 -0.04 1.46 1.49 1xr7A1 LYS 128 HG3 0.01 0.07 0.08 -0.04 1.46 1.57 1xr7A1 LYS 128 HD2 0.02 0.00 -0.00 -0.04 1.69 1.67 1xr7A1 LYS 128 HD3 0.02 -0.00 0.04 -0.04 1.68 1.70 1xr7A1 LYS 128 HE2 0.03 -0.04 0.11 -0.04 2.99 3.05 1xr7A1 LYS 128 HE3 0.03 0.02 0.03 -0.04 2.99 3.03 1xr7A1 ASP 129 H -0.01 0.19 -0.45 -0.55 8.40 7.58 1xr7A1 ASP 129 HA 0.01 0.13 0.70 -0.75 4.63 4.72 1xr7A1 ASP 129 HB2 -0.01 0.15 0.09 -0.04 2.71 2.90 1xr7A1 ASP 129 HB3 0.01 0.01 0.02 -0.04 2.70 2.70 1xr7A1 LEU 130 H -0.05 0.26 -0.14 -0.55 8.37 7.89 1xr7A1 LEU 130 HA -0.03 0.04 0.53 -0.75 4.35 4.15 1xr7A1 LEU 130 HB2 -0.13 0.13 0.15 -0.04 1.64 1.75 1xr7A1 LEU 130 HB3 -0.09 -0.09 -0.05 -0.04 1.64 1.37 1xr7A1 LEU 130 HG -0.17 -0.02 -0.06 -0.04 1.64 1.34 1xr7A1 LEU 130 HD13 -0.06 -0.01 -0.20 -0.04 0.93 0.62 1xr7A1 LEU 130 HD23 -0.61 0.02 -0.09 -0.04 0.89 0.17 1xr7A1 ILE 131 H -0.02 0.46 0.04 -0.55 8.25 8.18 1xr7A1 ILE 131 HA 0.04 0.16 0.90 -0.75 4.18 4.52 1xr7A1 ILE 131 HB -0.02 0.05 0.03 -0.04 1.89 1.91 1xr7A1 ILE 131 HG12 -0.12 -0.00 -0.13 -0.04 1.49 1.20 1xr7A1 ILE 131 HG13 -0.07 -0.13 -0.43 -0.04 1.21 0.54 1xr7A1 ILE 131 HG23 0.02 -0.02 -0.31 -0.04 0.93 0.58 1xr7A1 ILE 131 HD13 -0.12 0.01 -0.07 -0.04 0.88 0.65 1xr7A1 ASN 132 H 0.12 0.56 0.17 -0.55 8.53 8.83 1xr7A1 ASN 132 HA 0.06 0.20 0.93 -0.75 4.76 5.19 1xr7A1 ASN 132 HB2 0.05 0.13 0.06 -0.04 2.88 3.08 1xr7A1 ASN 132 HB3 0.06 -0.20 0.27 -0.04 2.79 2.88 1xr7A1 ASN 132 HD21 0.02 0.03 0.03 -0.04 7.03 7.07 1xr7A1 ASN 132 HD22 0.02 0.07 0.03 -0.04 7.74 7.82 1xr7A1 ASN 133 H 0.08 0.27 0.12 -0.55 8.53 8.46 1xr7A1 ASN 133 HA 0.16 0.13 0.38 -0.75 4.76 4.68 1xr7A1 ASN 133 HB2 0.11 0.03 0.08 -0.04 2.88 3.05 1xr7A1 ASN 133 HB3 0.05 0.00 0.03 -0.04 2.79 2.84 1xr7A1 ASN 133 HD21 0.05 0.04 -0.00 -0.04 7.03 7.08 1xr7A1 ASN 133 HD22 0.04 -0.02 -0.03 -0.04 7.74 7.68 1xr7A1 LYS 134 H 0.02 0.03 -0.14 -0.55 8.42 7.77 1xr7A1 LYS 134 HA -0.02 0.15 0.46 -0.75 4.32 4.16 1xr7A1 LYS 134 HB2 -0.00 -0.02 0.03 -0.04 1.87 1.84 1xr7A1 LYS 134 HB3 -0.01 0.06 0.05 -0.04 1.79 1.86 1xr7A1 LYS 134 HG2 0.01 -0.07 0.09 -0.04 1.46 1.45 1xr7A1 LYS 134 HG3 0.01 0.06 0.04 -0.04 1.46 1.52 1xr7A1 LYS 134 HD2 0.01 -0.09 -0.09 -0.04 1.69 1.48 1xr7A1 LYS 134 HD3 0.01 0.02 0.02 -0.04 1.68 1.70 1xr7A1 LYS 134 HE2 -0.00 0.04 0.02 -0.04 2.99 3.00 1xr7A1 LYS 134 HE3 0.00 0.02 -0.02 -0.04 2.99 2.96 1xr7A1 THR 135 H -0.00 -0.01 -0.12 -0.55 8.28 7.60 1xr7A1 THR 135 HA -0.04 0.24 0.72 -0.75 4.39 4.55 1xr7A1 THR 135 HB -0.01 0.03 0.09 -0.04 4.32 4.40 1xr7A1 THR 135 HG23 -0.00 0.00 -0.03 -0.04 1.22 1.15 1xr7A1 LYS 136 H -0.08 0.18 -0.31 -0.55 8.42 7.65 1xr7A1 LYS 136 HA -0.30 0.07 0.25 -0.75 4.32 3.59 1xr7A1 LYS 136 HB2 -0.18 0.12 0.26 -0.04 1.87 2.03 1xr7A1 LYS 136 HB3 -0.61 -0.06 0.18 -0.04 1.79 1.26 1xr7A1 LYS 136 HG2 -0.24 0.01 -0.48 -0.04 1.46 0.70 1xr7A1 LYS 136 HG3 -0.29 -0.02 -0.08 -0.04 1.46 1.03 1xr7A1 LYS 136 HD2 -1.17 -0.05 0.01 -0.04 1.69 0.45 1xr7A1 LYS 136 HD3 -0.77 0.01 0.03 -0.04 1.68 0.91 1xr7A1 LYS 136 HE2 -0.20 0.03 -0.03 -0.04 2.99 2.75 1xr7A1 LYS 136 HE3 -0.25 -0.04 -0.00 -0.04 2.99 2.65 1xr7A1 ASP 137 H 0.06 0.09 -0.08 -0.55 8.40 7.92 1xr7A1 ASP 137 HA 0.08 0.15 0.64 -0.75 4.63 4.74 1xr7A1 ASP 137 HB2 0.03 0.10 0.01 -0.04 2.71 2.80 1xr7A1 ASP 137 HB3 0.05 -0.04 0.16 -0.04 2.70 2.83 1xr7A1 ILE 138 H 0.10 0.23 0.17 -0.55 8.25 8.20 1xr7A1 ILE 138 HA 0.05 0.30 0.99 -0.75 4.18 4.76 1xr7A1 ILE 138 HB 0.00 -0.03 0.15 -0.04 1.89 1.98 1xr7A1 ILE 138 HG12 0.13 0.11 0.04 -0.04 1.49 1.72 1xr7A1 ILE 138 HG13 0.06 -0.02 -0.09 -0.04 1.21 1.11 1xr7A1 ILE 138 HG23 0.06 0.04 -0.22 -0.04 0.93 0.77 1xr7A1 ILE 138 HD13 0.03 0.01 -0.09 -0.04 0.88 0.79 1xr7A1 SER 139 H 0.04 0.13 -0.09 -0.55 8.46 8.00 1xr7A1 SER 139 HA 0.03 0.09 0.42 -0.75 4.49 4.28 1xr7A1 SER 139 HB2 0.02 0.06 0.06 -0.04 3.95 4.05 1xr7A1 SER 139 HB3 0.03 0.01 0.11 -0.04 3.93 4.04 1xr7A1 LYS 140 H 0.03 0.15 -0.08 -0.55 8.42 7.96 1xr7A1 LYS 140 HA 0.03 0.06 0.52 -0.75 4.32 4.17 1xr7A1 LYS 140 HB2 0.02 0.11 0.14 -0.04 1.87 2.09 1xr7A1 LYS 140 HB3 0.01 0.02 0.05 -0.04 1.79 1.84 1xr7A1 LYS 140 HG2 0.02 -0.09 0.03 -0.04 1.46 1.37 1xr7A1 LYS 140 HG3 0.02 0.07 0.04 -0.04 1.46 1.56 1xr7A1 LYS 140 HD2 0.03 0.07 -0.01 -0.04 1.69 1.74 1xr7A1 LYS 140 HD3 0.04 -0.06 0.04 -0.04 1.68 1.65 1xr7A1 LYS 140 HE2 0.03 -0.03 0.00 -0.04 2.99 2.94 1xr7A1 LYS 140 HE3 0.02 0.02 0.01 -0.04 2.99 3.00 1xr7A1 LEU 141 H 0.01 0.26 -0.22 -0.55 8.37 7.88 1xr7A1 LEU 141 HA -0.02 0.02 0.43 -0.75 4.35 4.02 1xr7A1 LEU 141 HB2 -0.04 0.01 -0.04 -0.04 1.64 1.53 1xr7A1 LEU 141 HB3 -0.01 0.13 0.11 -0.04 1.64 1.83 1xr7A1 LEU 141 HG -0.00 -0.00 -0.29 -0.04 1.64 1.30 1xr7A1 LEU 141 HD13 -0.05 -0.01 -0.05 -0.04 0.93 0.77 1xr7A1 LEU 141 HD23 -0.06 0.00 -0.08 -0.04 0.89 0.71 1xr7A1 LYS 142 H 0.02 0.42 -0.16 -0.55 8.42 8.15 1xr7A1 LYS 142 HA 0.03 0.03 0.34 -0.75 4.32 3.96 1xr7A1 LYS 142 HB2 0.02 0.09 0.18 -0.04 1.87 2.12 1xr7A1 LYS 142 HB3 0.02 -0.01 0.02 -0.04 1.79 1.78 1xr7A1 LYS 142 HG2 0.02 -0.02 0.03 -0.04 1.46 1.45 1xr7A1 LYS 142 HG3 0.02 0.07 0.04 -0.04 1.46 1.55 1xr7A1 LYS 142 HD2 0.02 -0.00 -0.00 -0.04 1.69 1.67 1xr7A1 LYS 142 HD3 0.02 0.01 0.01 -0.04 1.68 1.67 1xr7A1 LYS 142 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.92 1xr7A1 LYS 142 HE3 0.03 -0.04 -0.06 -0.04 2.99 2.88 1xr7A1 LEU 143 H 0.03 0.40 -0.17 -0.55 8.37 8.08 1xr7A1 LEU 143 HA 0.02 0.05 0.58 -0.75 4.35 4.25 1xr7A1 LEU 143 HB2 0.03 0.12 0.18 -0.04 1.64 1.93 1xr7A1 LEU 143 HB3 0.02 -0.00 -0.01 -0.04 1.64 1.61 1xr7A1 LEU 143 HG 0.00 -0.01 0.06 -0.04 1.64 1.65 1xr7A1 LEU 143 HD13 0.01 0.04 -0.01 -0.04 0.93 0.93 1xr7A1 LEU 143 HD23 0.01 -0.00 0.00 -0.04 0.89 0.86 1xr7A1 ALA 144 H 0.08 0.44 -0.14 -0.55 8.40 8.23 1xr7A1 ALA 144 HA 0.19 0.04 0.51 -0.75 4.34 4.31 1xr7A1 ALA 144 HB3 0.33 0.02 0.10 -0.04 1.41 1.82 1xr7A1 LEU 145 H 0.10 0.37 -0.28 -0.55 8.37 8.01 1xr7A1 LEU 145 HA 0.16 0.08 0.57 -0.75 4.35 4.41 1xr7A1 LEU 145 HB2 0.06 0.12 0.14 -0.04 1.64 1.92 1xr7A1 LEU 145 HB3 0.06 -0.02 -0.04 -0.04 1.64 1.61 1xr7A1 LEU 145 HG 0.08 0.08 -0.01 -0.04 1.64 1.74 1xr7A1 LEU 145 HD13 0.03 -0.03 -0.08 -0.04 0.93 0.82 1xr7A1 LEU 145 HD23 0.09 -0.01 0.03 -0.04 0.89 0.96 1xr7A1 ASP 146 H 0.04 0.36 -0.11 -0.55 8.40 8.14 1xr7A1 ASP 146 HA 0.02 0.04 0.50 -0.75 4.63 4.43 1xr7A1 ASP 146 HB2 0.00 0.07 0.25 -0.04 2.71 2.99 1xr7A1 ASP 146 HB3 -0.01 -0.02 0.00 -0.04 2.70 2.63 1xr7A1 LYS 147 H -0.04 0.46 -0.11 -0.55 8.42 8.17 1xr7A1 LYS 147 HA -0.14 0.04 0.35 -0.75 4.32 3.81 1xr7A1 LYS 147 HB2 -0.20 0.10 0.14 -0.04 1.87 1.87 1xr7A1 LYS 147 HB3 -0.68 -0.00 0.09 -0.04 1.79 1.15 1xr7A1 LYS 147 HG2 -0.35 0.02 0.01 -0.04 1.46 1.11 1xr7A1 LYS 147 HG3 -0.21 -0.04 0.02 -0.04 1.46 1.19 1xr7A1 LYS 147 HD2 -1.15 0.01 -0.06 -0.04 1.69 0.44 1xr7A1 LYS 147 HD3 -0.29 -0.02 -0.03 -0.04 1.68 1.30 1xr7A1 LYS 147 HE2 -0.11 -0.03 -0.02 -0.04 2.99 2.78 1xr7A1 LYS 147 HE3 -0.18 0.03 -0.04 -0.04 2.99 2.76 1xr7A1 TYR 148 H 0.04 0.33 -0.14 -0.55 8.29 7.96 1xr7A1 TYR 148 HA -0.01 0.13 0.60 -0.75 4.56 4.53 1xr7A1 TYR 148 HB2 0.02 0.15 0.13 -0.04 3.06 3.32 1xr7A1 TYR 148 HB3 -0.06 -0.05 0.07 -0.04 2.98 2.90 1xr7A1 TYR 148 HD2 0.00 0.13 0.07 -0.04 7.15 7.32 1xr7A1 TYR 148 HE2 -0.00 -0.02 -0.01 -0.04 6.85 6.77 1xr7A1 GLY 149 H 0.11 0.23 -0.19 -0.55 8.43 8.03 1xr7A1 GLY 149 HA2 0.07 0.09 0.32 -0.51 4.01 3.98 1xr7A1 GLY 149 HA3 0.07 0.04 0.35 -0.51 4.01 3.96 1xr7A1 VAL 150 H 0.06 0.16 0.16 -0.55 8.24 8.08 1xr7A1 VAL 150 HA 0.10 0.10 0.78 -0.75 4.13 4.36 1xr7A1 VAL 150 HB 0.08 -0.14 0.11 -0.04 2.12 2.13 1xr7A1 VAL 150 HG13 0.07 0.01 -0.20 -0.04 0.97 0.81 1xr7A1 VAL 150 HG23 0.04 0.01 -0.05 -0.04 0.95 0.91 1xr7A1 ASP 151 H 0.10 0.04 0.12 -0.55 8.40 8.12 1xr7A1 ASP 151 HA 0.08 0.01 0.36 -0.75 4.63 4.32 1xr7A1 ASP 151 HB2 0.05 -0.09 -0.06 -0.04 2.71 2.56 1xr7A1 ASP 151 HB3 0.04 0.19 0.21 -0.04 2.70 3.09 1xr7A1 LEU 152 H 0.08 -0.08 0.02 -0.55 8.37 7.84 1xr7A1 LEU 152 HA 0.03 0.26 0.66 -0.75 4.35 4.55 1xr7A1 LEU 152 HB2 0.11 -0.19 0.03 -0.04 1.64 1.55 1xr7A1 LEU 152 HB3 0.19 0.06 -0.00 -0.04 1.64 1.84 1xr7A1 LEU 152 HG 0.11 -0.14 -0.46 -0.04 1.64 1.11 1xr7A1 LEU 152 HD13 0.10 -0.00 -0.09 -0.04 0.93 0.91 1xr7A1 LEU 152 HD23 0.17 0.09 -0.13 -0.04 0.89 0.97 1xr7A1 PRO 153 HA -0.14 0.18 0.38 -0.51 4.44 4.35 1xr7A1 PRO 153 HB2 -0.16 0.01 -0.23 -0.04 2.28 1.85 1xr7A1 PRO 153 HB3 -0.02 0.04 -0.14 -0.04 2.02 1.86 1xr7A1 PRO 153 HG2 -0.85 -0.06 0.00 -0.04 2.03 1.09 1xr7A1 PRO 153 HG3 -0.39 0.09 -0.01 -0.04 2.03 1.68 1xr7A1 PRO 153 HD2 -0.14 0.06 0.16 -0.04 3.68 3.71 1xr7A1 PRO 153 HD3 -0.11 0.22 0.14 -0.04 3.65 3.86 1xr7A1 MET 154 H -0.25 0.76 0.43 -0.55 8.47 8.86 1xr7A1 MET 154 HA 0.02 0.02 0.66 -0.75 4.52 4.47 1xr7A1 MET 154 HB2 -0.26 0.07 0.07 -0.04 2.15 1.98 1xr7A1 MET 154 HB3 0.05 -0.03 -0.33 -0.04 2.03 1.67 1xr7A1 MET 154 HG2 -0.02 -0.14 -0.10 -0.04 2.63 2.33 1xr7A1 MET 154 HG3 -0.13 0.07 0.05 -0.04 2.56 2.50 1xr7A1 MET 154 HE3 -0.10 -0.01 0.01 -0.04 2.10 1.97 1xr7A1 ILE 155 H 0.14 0.50 0.20 -0.55 8.25 8.54 1xr7A1 ILE 155 HA 0.08 0.21 0.91 -0.75 4.18 4.62 1xr7A1 ILE 155 HB 0.24 -0.00 0.19 -0.04 1.89 2.27 1xr7A1 ILE 155 HG12 0.10 -0.08 -0.09 -0.04 1.49 1.38 1xr7A1 ILE 155 HG13 0.04 0.10 -0.03 -0.04 1.21 1.28 1xr7A1 ILE 155 HG23 -0.25 -0.00 -0.22 -0.04 0.93 0.42 1xr7A1 ILE 155 HD13 0.15 -0.06 -0.22 -0.04 0.88 0.72 1xr7A1 THR 156 H 0.17 0.56 0.25 -0.55 8.28 8.70 1xr7A1 THR 156 HA 0.23 0.22 0.96 -0.75 4.39 5.05 1xr7A1 THR 156 HB 0.18 -0.00 -0.08 -0.04 4.32 4.37 1xr7A1 THR 156 HG23 0.34 -0.01 -0.10 -0.04 1.22 1.42 1xr7A1 PHE 157 H 0.43 0.46 0.37 -0.55 8.34 9.05 1xr7A1 PHE 157 HA 0.15 0.09 0.76 -0.75 4.62 4.87 1xr7A1 PHE 157 HB2 0.07 -0.02 0.07 -0.04 3.15 3.23 1xr7A1 PHE 157 HB3 0.07 0.07 0.02 -0.04 3.06 3.18 1xr7A1 PHE 157 HD2 0.07 0.08 0.04 -0.04 7.28 7.44 1xr7A1 PHE 157 HE2 0.06 -0.00 0.05 -0.04 7.38 7.45 1xr7A1 PHE 157 HZ 0.06 -0.06 0.04 -0.04 7.32 7.32 1xr7A1 LEU 158 H 0.25 0.18 0.16 -0.55 8.37 8.42 1xr7A1 LEU 158 HA 0.09 0.24 0.90 -0.75 4.35 4.83 1xr7A1 LEU 158 HB2 0.20 -0.01 0.13 -0.04 1.64 1.91 1xr7A1 LEU 158 HB3 0.15 0.04 -0.10 -0.04 1.64 1.69 1xr7A1 LEU 158 HG 0.13 0.08 -0.07 -0.04 1.64 1.74 1xr7A1 LEU 158 HD13 -0.06 0.01 -0.15 -0.04 0.93 0.69 1xr7A1 LEU 158 HD23 0.30 -0.02 -0.08 -0.04 0.89 1.05 1xr7A1 LYS 159 H 0.06 0.68 0.15 -0.55 8.42 8.76 1xr7A1 LYS 159 HA 0.05 -0.01 0.34 -0.75 4.32 3.95 1xr7A1 LYS 159 HB2 0.03 0.01 -0.11 -0.04 1.87 1.76 1xr7A1 LYS 159 HB3 0.02 -0.05 0.07 -0.04 1.79 1.79 1xr7A1 LYS 159 HG2 -0.00 0.00 -0.31 -0.04 1.46 1.11 1xr7A1 LYS 159 HG3 0.01 -0.01 -0.09 -0.04 1.46 1.32 1xr7A1 LYS 159 HD2 0.01 0.00 -0.13 -0.04 1.69 1.53 1xr7A1 LYS 159 HD3 -0.00 -0.02 -0.10 -0.04 1.68 1.52 1xr7A1 LYS 159 HE2 -0.01 0.00 -0.09 -0.04 2.99 2.85 1xr7A1 LYS 159 HE3 -0.01 0.01 -0.09 -0.04 2.99 2.86 1xr7A1 ASP 160 H 0.04 0.15 0.18 -0.55 8.40 8.22 1xr7A1 ASP 160 HA 0.01 0.12 0.56 -0.75 4.63 4.57 1xr7A1 ASP 160 HB2 0.05 0.13 0.08 -0.04 2.71 2.92 1xr7A1 ASP 160 HB3 0.02 -0.04 0.23 -0.04 2.70 2.87 1xr7A1 GLU 161 H -0.04 0.31 0.23 -0.55 8.60 8.55 1xr7A1 GLU 161 HA -0.07 0.07 0.60 -0.75 4.29 4.14 1xr7A1 GLU 161 HB2 -0.04 -0.01 0.01 -0.04 2.09 2.01 1xr7A1 GLU 161 HB3 -0.02 0.01 -0.47 -0.04 1.99 1.46 1xr7A1 GLU 161 HG2 -0.02 0.07 -0.14 -0.04 2.34 2.20 1xr7A1 GLU 161 HG3 -0.04 0.21 -0.45 -0.04 2.34 2.01 1xr7A1 LEU 162 H -0.12 0.12 0.04 -0.55 8.37 7.86 1xr7A1 LEU 162 HA -0.28 0.13 0.26 -0.75 4.35 3.70 1xr7A1 LEU 162 HB2 -0.11 -0.03 0.03 -0.04 1.64 1.49 1xr7A1 LEU 162 HB3 -0.11 -0.02 -0.23 -0.04 1.64 1.25 1xr7A1 LEU 162 HG -0.33 0.01 -0.28 -0.04 1.64 1.00 1xr7A1 LEU 162 HD13 -1.13 -0.01 -0.34 -0.04 0.93 -0.59 1xr7A1 LEU 162 HD23 -0.01 0.01 -0.17 -0.04 0.89 0.68 1xr7A1 ARG 163 H -0.13 0.60 0.24 -0.55 8.46 8.61 1xr7A1 ARG 163 HA -0.04 0.09 0.70 -0.75 4.34 4.34 1xr7A1 ARG 163 HB2 -0.04 0.05 -0.07 -0.04 1.90 1.80 1xr7A1 ARG 163 HB3 -0.02 -0.03 0.06 -0.04 1.80 1.76 1xr7A1 ARG 163 HG2 -0.05 0.08 -0.59 -0.04 1.67 1.08 1xr7A1 ARG 163 HG3 -0.04 -0.02 -0.07 -0.04 1.67 1.50 1xr7A1 ARG 163 HD2 -0.01 -0.10 0.08 -0.04 3.22 3.15 1xr7A1 ARG 163 HD3 -0.01 0.20 0.07 -0.04 3.22 3.45 1xr7A1 LYS 164 H -0.01 0.14 0.11 -0.55 8.42 8.09 1xr7A1 LYS 164 HA 0.01 0.07 0.48 -0.75 4.32 4.12 1xr7A1 LYS 164 HB2 -0.00 0.02 0.10 -0.04 1.87 1.94 1xr7A1 LYS 164 HB3 0.01 -0.05 0.06 -0.04 1.79 1.76 1xr7A1 LYS 164 HG2 0.00 0.01 0.02 -0.04 1.46 1.45 1xr7A1 LYS 164 HG3 -0.01 0.02 0.05 -0.04 1.46 1.48 1xr7A1 LYS 164 HD2 -0.00 0.02 0.00 -0.04 1.69 1.67 1xr7A1 LYS 164 HD3 0.00 0.00 0.00 -0.04 1.68 1.64 1xr7A1 LYS 164 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 1xr7A1 LYS 164 HE3 -0.01 0.04 -0.02 -0.04 2.99 2.96 1xr7A1 LYS 165 H 0.02 0.16 0.13 -0.55 8.42 8.18 1xr7A1 LYS 165 HA 0.02 0.14 0.28 -0.75 4.32 4.01 1xr7A1 LYS 165 HB2 0.04 0.19 0.19 -0.04 1.87 2.25 1xr7A1 LYS 165 HB3 0.03 -0.05 0.09 -0.04 1.79 1.81 1xr7A1 LYS 165 HG2 0.03 -0.04 -0.04 -0.04 1.46 1.37 1xr7A1 LYS 165 HG3 0.04 0.02 0.10 -0.04 1.46 1.58 1xr7A1 LYS 165 HD2 0.04 -0.04 0.04 -0.04 1.69 1.69 1xr7A1 LYS 165 HD3 0.04 -0.01 0.01 -0.04 1.68 1.69 1xr7A1 LYS 165 HE2 0.08 -0.02 0.01 -0.04 2.99 3.02 1xr7A1 LYS 165 HE3 0.08 0.30 0.12 -0.04 2.99 3.45 1xr7A1 ASP 166 H 0.01 0.07 -0.20 -0.55 8.40 7.73 1xr7A1 ASP 166 HA 0.01 0.12 0.44 -0.75 4.63 4.45 1xr7A1 ASP 166 HB2 0.01 0.06 0.07 -0.04 2.71 2.81 1xr7A1 ASP 166 HB3 0.01 0.01 0.06 -0.04 2.70 2.74 1xr7A1 LYS 167 H 0.01 0.33 -0.36 -0.55 8.42 7.84 1xr7A1 LYS 167 HA 0.01 0.11 0.59 -0.75 4.32 4.28 1xr7A1 LYS 167 HB2 -0.00 0.10 0.04 -0.04 1.87 1.97 1xr7A1 LYS 167 HB3 0.01 0.22 0.13 -0.04 1.79 2.11 1xr7A1 LYS 167 HG2 0.00 0.05 -0.01 -0.04 1.46 1.47 1xr7A1 LYS 167 HG3 0.00 -0.12 -0.07 -0.04 1.46 1.23 1xr7A1 LYS 167 HD2 -0.00 0.09 0.05 -0.04 1.69 1.79 1xr7A1 LYS 167 HD3 -0.00 0.02 0.01 -0.04 1.68 1.67 1xr7A1 LYS 167 HE2 -0.00 0.00 -0.00 -0.04 2.99 2.95 1xr7A1 LYS 167 HE3 -0.00 -0.16 0.07 -0.04 2.99 2.86 1xr7A1 ILE 168 H 0.01 0.36 -0.40 -0.55 8.25 7.67 1xr7A1 ILE 168 HA -0.00 0.06 0.48 -0.75 4.18 3.96 1xr7A1 ILE 168 HB 0.00 0.14 0.14 -0.04 1.89 2.13 1xr7A1 ILE 168 HG12 -0.01 0.06 -0.13 -0.04 1.49 1.37 1xr7A1 ILE 168 HG13 -0.01 -0.01 -0.07 -0.04 1.21 1.08 1xr7A1 ILE 168 HG23 -0.02 -0.00 -0.16 -0.04 0.93 0.71 1xr7A1 ILE 168 HD13 -0.04 0.06 -0.25 -0.04 0.88 0.61 1xr7A1 ALA 169 H 0.01 0.23 -0.00 -0.55 8.40 8.09 1xr7A1 ALA 169 HA -0.00 0.26 0.43 -0.75 4.34 4.27 1xr7A1 ALA 169 HB3 0.01 0.02 0.08 -0.04 1.41 1.47 1xr7A1 ALA 170 H 0.02 0.14 -0.44 -0.55 8.40 7.58 1xr7A1 ALA 170 HA 0.03 0.15 0.54 -0.75 4.34 4.31 1xr7A1 ALA 170 HB3 0.02 0.01 0.05 -0.04 1.41 1.45 1xr7A1 GLY 171 H 0.04 0.29 -0.73 -0.55 8.43 7.48 1xr7A1 GLY 171 HA2 0.14 0.03 0.21 -0.51 4.01 3.88 1xr7A1 GLY 171 HA3 0.24 -0.01 0.21 -0.51 4.01 3.95 1xr7A1 LYS 172 H 0.05 0.29 -0.33 -0.55 8.42 7.87 1xr7A1 LYS 172 HA 0.01 0.20 0.57 -0.75 4.32 4.34 1xr7A1 LYS 172 HB2 0.02 -0.08 0.15 -0.04 1.87 1.91 1xr7A1 LYS 172 HB3 0.00 -0.07 0.07 -0.04 1.79 1.75 1xr7A1 LYS 172 HG2 0.02 0.18 -0.20 -0.04 1.46 1.42 1xr7A1 LYS 172 HG3 0.01 -0.08 -0.05 -0.04 1.46 1.30 1xr7A1 LYS 172 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 1xr7A1 LYS 172 HD3 -0.01 -0.10 -0.04 -0.04 1.68 1.49 1xr7A1 LYS 172 HE2 -0.03 -0.03 -0.03 -0.04 2.99 2.86 1xr7A1 LYS 172 HE3 -0.03 0.21 -0.02 -0.04 2.99 3.12 1xr7A1 THR 173 H 0.05 0.43 0.03 -0.55 8.28 8.24 1xr7A1 THR 173 HA 0.03 0.07 0.86 -0.75 4.39 4.59 1xr7A1 THR 173 HB 0.08 -0.09 -0.00 -0.04 4.32 4.26 1xr7A1 THR 173 HG23 0.30 0.08 -0.11 -0.04 1.22 1.44 1xr7A1 ARG 174 H 0.00 0.10 0.13 -0.55 8.46 8.15 1xr7A1 ARG 174 HA -0.03 0.09 0.39 -0.75 4.34 4.04 1xr7A1 ARG 174 HB2 -0.00 -0.02 0.11 -0.04 1.90 1.95 1xr7A1 ARG 174 HB3 -0.00 0.05 -0.07 -0.04 1.80 1.74 1xr7A1 ARG 174 HG2 -0.01 0.00 0.03 -0.04 1.67 1.65 1xr7A1 ARG 174 HG3 -0.02 0.03 -0.03 -0.04 1.67 1.61 1xr7A1 ARG 174 HD2 -0.01 -0.02 -0.00 -0.04 3.22 3.15 1xr7A1 ARG 174 HD3 -0.01 0.03 0.01 -0.04 3.22 3.21 1xr7A1 VAL 175 H -0.04 0.15 0.22 -0.55 8.24 8.02 1xr7A1 VAL 175 HA 0.01 0.25 1.04 -0.75 4.13 4.68 1xr7A1 VAL 175 HB -0.05 0.07 0.02 -0.04 2.12 2.12 1xr7A1 VAL 175 HG13 -0.21 0.02 -0.04 -0.04 0.97 0.70 1xr7A1 VAL 175 HG23 -0.01 -0.02 -0.05 -0.04 0.95 0.83 1xr7A1 ILE 176 H 0.10 0.51 0.21 -0.55 8.25 8.53 1xr7A1 ILE 176 HA 0.06 0.36 0.87 -0.75 4.18 4.71 1xr7A1 ILE 176 HB 0.03 0.02 0.05 -0.04 1.89 1.96 1xr7A1 ILE 176 HG12 -0.03 -0.06 -0.07 -0.04 1.49 1.29 1xr7A1 ILE 176 HG13 0.11 -0.11 -0.32 -0.04 1.21 0.85 1xr7A1 ILE 176 HG23 0.05 -0.01 -0.22 -0.04 0.93 0.71 1xr7A1 ILE 176 HD13 0.00 -0.03 -0.07 -0.04 0.88 0.74 1xr7A1 GLU 177 H 0.09 0.56 0.04 -0.55 8.60 8.75 1xr7A1 GLU 177 HA 0.20 0.25 0.88 -0.75 4.29 4.87 1xr7A1 GLU 177 HB2 0.15 -0.05 -0.10 -0.04 2.09 2.04 1xr7A1 GLU 177 HB3 0.15 -0.03 -0.14 -0.04 1.99 1.92 1xr7A1 GLU 177 HG2 0.51 0.03 -0.23 -0.04 2.34 2.61 1xr7A1 GLU 177 HG3 0.25 0.03 -0.27 -0.04 2.34 2.30 1xr7A1 ALA 178 H 0.27 0.36 0.14 -0.55 8.40 8.63 1xr7A1 ALA 178 HA 0.05 0.08 0.64 -0.75 4.34 4.37 1xr7A1 ALA 178 HB3 0.12 0.00 0.14 -0.04 1.41 1.63 1xr7A1 SER 179 H 0.04 0.13 0.24 -0.55 8.46 8.32 1xr7A1 SER 179 HA 0.05 0.10 0.56 -0.75 4.49 4.45 1xr7A1 SER 179 HB2 0.03 -0.02 0.12 -0.04 3.95 4.03 1xr7A1 SER 179 HB3 -0.02 0.08 0.11 -0.04 3.93 4.06 1xr7A1 SER 180 H 0.09 0.18 0.15 -0.55 8.46 8.34 1xr7A1 SER 180 HA 0.16 0.17 0.55 -0.75 4.49 4.61 1xr7A1 SER 180 HB2 0.14 0.20 0.23 -0.04 3.95 4.47 1xr7A1 SER 180 HB3 0.13 -0.20 0.17 -0.04 3.93 3.99 1xr7A1 ILE 181 H 0.15 0.65 0.24 -0.55 8.25 8.74 1xr7A1 ILE 181 HA 0.05 0.04 0.44 -0.75 4.18 3.96 1xr7A1 ILE 181 HB -0.02 0.05 0.19 -0.04 1.89 2.07 1xr7A1 ILE 181 HG12 -0.02 -0.02 -0.10 -0.04 1.49 1.31 1xr7A1 ILE 181 HG13 -0.01 -0.00 0.07 -0.04 1.21 1.22 1xr7A1 ILE 181 HG23 -0.09 0.03 -0.02 -0.04 0.93 0.81 1xr7A1 ILE 181 HD13 -0.10 0.01 -0.02 -0.04 0.88 0.73 1xr7A1 ASN 182 H 0.20 0.17 -0.21 -0.55 8.53 8.15 1xr7A1 ASN 182 HA 0.12 0.07 0.41 -0.75 4.76 4.61 1xr7A1 ASN 182 HB2 0.17 -0.08 0.08 -0.04 2.88 3.01 1xr7A1 ASN 182 HB3 0.14 0.16 0.04 -0.04 2.79 3.10 1xr7A1 ASN 182 HD21 0.32 0.09 0.06 -0.04 7.03 7.46 1xr7A1 ASN 182 HD22 0.19 0.84 0.10 -0.04 7.74 8.83 1xr7A1 ASP 183 H 0.14 0.26 -0.26 -0.55 8.40 7.98 1xr7A1 ASP 183 HA 0.21 0.08 0.61 -0.75 4.63 4.77 1xr7A1 ASP 183 HB2 0.12 0.09 0.15 -0.04 2.71 3.03 1xr7A1 ASP 183 HB3 0.23 0.02 0.06 -0.04 2.70 2.97 1xr7A1 THR 184 H 0.11 0.50 -0.03 -0.55 8.28 8.32 1xr7A1 THR 184 HA 0.15 -0.03 0.49 -0.75 4.39 4.24 1xr7A1 THR 184 HB 0.06 -0.03 0.05 -0.04 4.32 4.36 1xr7A1 THR 184 HG23 0.03 0.04 -0.05 -0.04 1.22 1.20 1xr7A1 ILE 185 H 0.10 0.58 -0.22 -0.55 8.25 8.17 1xr7A1 ILE 185 HA 0.08 0.05 0.40 -0.75 4.18 3.96 1xr7A1 ILE 185 HB 0.07 0.16 0.10 -0.04 1.89 2.17 1xr7A1 ILE 185 HG12 0.03 0.08 0.04 -0.04 1.49 1.59 1xr7A1 ILE 185 HG13 0.00 -0.05 -0.05 -0.04 1.21 1.07 1xr7A1 ILE 185 HG23 0.03 -0.02 -0.12 -0.04 0.93 0.78 1xr7A1 ILE 185 HD13 -0.02 -0.01 -0.13 -0.04 0.88 0.69 1xr7A1 LEU 186 H 0.15 0.32 -0.25 -0.55 8.37 8.05 1xr7A1 LEU 186 HA 0.04 0.04 0.49 -0.75 4.35 4.16 1xr7A1 LEU 186 HB2 0.08 0.09 0.16 -0.04 1.64 1.92 1xr7A1 LEU 186 HB3 0.18 0.07 0.23 -0.04 1.64 2.08 1xr7A1 LEU 186 HG -0.15 -0.03 -0.16 -0.04 1.64 1.26 1xr7A1 LEU 186 HD13 -0.05 -0.00 0.05 -0.04 0.93 0.89 1xr7A1 LEU 186 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 1xr7A1 PHE 187 H 0.46 0.57 -0.08 -0.55 8.34 8.73 1xr7A1 PHE 187 HA 0.23 0.01 0.40 -0.75 4.62 4.50 1xr7A1 PHE 187 HB2 0.22 0.08 0.17 -0.04 3.15 3.59 1xr7A1 PHE 187 HB3 0.43 -0.04 -0.07 -0.04 3.06 3.33 1xr7A1 PHE 187 HD2 0.37 0.14 0.02 -0.04 7.28 7.77 1xr7A1 PHE 187 HE2 0.13 -0.02 -0.07 -0.04 7.38 7.37 1xr7A1 PHE 187 HZ 0.11 0.13 -0.08 -0.04 7.32 7.44 1xr7A1 ARG 188 H 0.28 0.56 -0.15 -0.55 8.46 8.59 1xr7A1 ARG 188 HA 0.29 -0.01 0.40 -0.75 4.34 4.28 1xr7A1 ARG 188 HB2 0.13 0.09 0.12 -0.04 1.90 2.20 1xr7A1 ARG 188 HB3 0.13 -0.02 -0.03 -0.04 1.80 1.84 1xr7A1 ARG 188 HG2 0.27 -0.07 -0.00 -0.04 1.67 1.83 1xr7A1 ARG 188 HG3 0.22 0.04 0.04 -0.04 1.67 1.93 1xr7A1 ARG 188 HD2 0.08 -0.05 -0.07 -0.04 3.22 3.14 1xr7A1 ARG 188 HD3 0.08 0.13 0.06 -0.04 3.22 3.46 1xr7A1 THR 189 H 0.07 0.49 -0.23 -0.55 8.28 8.07 1xr7A1 THR 189 HA 0.01 0.02 0.46 -0.75 4.39 4.13 1xr7A1 THR 189 HB -0.02 0.14 0.26 -0.04 4.32 4.66 1xr7A1 THR 189 HG23 -0.02 0.02 -0.02 -0.04 1.22 1.16 1xr7A1 VAL 190 H -0.11 0.52 -0.04 -0.55 8.24 8.06 1xr7A1 VAL 190 HA -0.16 0.07 0.42 -0.75 4.13 3.71 1xr7A1 VAL 190 HB -0.64 0.01 0.16 -0.04 2.12 1.62 1xr7A1 VAL 190 HG13 -0.74 -0.01 -0.04 -0.04 0.97 0.14 1xr7A1 VAL 190 HG23 -0.23 0.02 0.07 -0.04 0.95 0.76 1xr7A1 TYR 191 H -0.15 0.57 -0.03 -0.55 8.29 8.13 1xr7A1 TYR 191 HA -0.32 0.22 0.64 -0.75 4.56 4.34 1xr7A1 TYR 191 HB2 -0.80 0.13 0.06 -0.04 3.06 2.41 1xr7A1 TYR 191 HB3 -0.95 -0.09 0.12 -0.04 2.98 2.02 1xr7A1 TYR 191 HD2 -0.17 0.05 0.00 -0.04 7.15 6.99 1xr7A1 TYR 191 HE2 -0.17 0.04 -0.08 -0.04 6.85 6.61 1xr7A1 GLY 192 H -0.09 0.39 -0.36 -0.55 8.43 7.83 1xr7A1 GLY 192 HA2 -0.02 -0.08 0.31 -0.51 4.01 3.70 1xr7A1 GLY 192 HA3 0.02 0.19 0.32 -0.51 4.01 4.03 1xr7A1 ASN 193 H 0.06 0.29 -0.23 -0.55 8.53 8.10 1xr7A1 ASN 193 HA 0.07 0.05 0.52 -0.75 4.76 4.65 1xr7A1 ASN 193 HB2 0.22 0.24 0.08 -0.04 2.88 3.38 1xr7A1 ASN 193 HB3 0.14 -0.09 0.07 -0.04 2.79 2.87 1xr7A1 ASN 193 HD21 0.03 -0.13 -0.09 -0.04 7.03 6.81 1xr7A1 ASN 193 HD22 0.04 0.36 0.01 -0.04 7.74 8.10 1xr7A1 LEU 194 H -0.11 0.23 -0.24 -0.55 8.37 7.71 1xr7A1 LEU 194 HA 0.06 0.11 0.63 -0.75 4.35 4.39 1xr7A1 LEU 194 HB2 -0.72 0.06 0.03 -0.04 1.64 0.97 1xr7A1 LEU 194 HB3 -0.61 0.11 0.13 -0.04 1.64 1.23 1xr7A1 LEU 194 HG -0.20 -0.03 -0.02 -0.04 1.64 1.35 1xr7A1 LEU 194 HD13 -0.28 0.01 -0.05 -0.04 0.93 0.57 1xr7A1 LEU 194 HD23 -0.50 -0.02 -0.20 -0.04 0.89 0.13 1xr7A1 PHE 195 H -0.29 0.52 -0.03 -0.55 8.34 7.97 1xr7A1 PHE 195 HA -0.41 -0.04 0.38 -0.75 4.62 3.80 1xr7A1 PHE 195 HB2 -0.11 0.15 0.08 -0.04 3.15 3.23 1xr7A1 PHE 195 HB3 -0.29 -0.04 -0.01 -0.04 3.06 2.68 1xr7A1 PHE 195 HD2 -0.25 0.02 -0.08 -0.04 7.28 6.92 1xr7A1 PHE 195 HE2 -0.49 -0.02 -0.17 -0.04 7.38 6.66 1xr7A1 PHE 195 HZ -0.07 0.01 -0.15 -0.04 7.32 7.07 1xr7A1 SER 196 H 0.07 0.42 -0.32 -0.55 8.46 8.09 1xr7A1 SER 196 HA 0.10 0.14 0.33 -0.75 4.49 4.31 1xr7A1 SER 196 HB2 0.09 -0.02 -0.00 -0.04 3.95 3.98 1xr7A1 SER 196 HB3 0.08 0.05 0.14 -0.04 3.93 4.15 1xr7A1 LYS 197 H 0.11 0.37 -0.23 -0.55 8.42 8.11 1xr7A1 LYS 197 HA 0.08 0.02 0.29 -0.75 4.32 3.96 1xr7A1 LYS 197 HB2 0.11 0.04 0.13 -0.04 1.87 2.11 1xr7A1 LYS 197 HB3 0.20 0.04 0.12 -0.04 1.79 2.11 1xr7A1 LYS 197 HG2 0.05 -0.02 -0.11 -0.04 1.46 1.34 1xr7A1 LYS 197 HG3 0.03 -0.03 -0.00 -0.04 1.46 1.42 1xr7A1 LYS 197 HD2 0.07 -0.02 -0.12 -0.04 1.69 1.57 1xr7A1 LYS 197 HD3 0.02 0.02 -0.02 -0.04 1.68 1.66 1xr7A1 LYS 197 HE2 0.04 -0.05 -0.01 -0.04 2.99 2.93 1xr7A1 LYS 197 HE3 0.06 -0.04 0.00 -0.04 2.99 2.97 1xr7A1 PHE 198 H 0.33 0.43 -0.26 -0.55 8.34 8.28 1xr7A1 PHE 198 HA 0.00 0.09 0.41 -0.75 4.62 4.36 1xr7A1 PHE 198 HB2 -0.13 0.06 0.11 -0.04 3.15 3.15 1xr7A1 PHE 198 HB3 -0.06 -0.09 -0.08 -0.04 3.06 2.79 1xr7A1 PHE 198 HD2 -0.02 -0.00 -0.01 -0.04 7.28 7.20 1xr7A1 PHE 198 HE2 0.04 0.03 -0.03 -0.04 7.38 7.37 1xr7A1 PHE 198 HZ -0.00 0.03 0.00 -0.04 7.32 7.30 1xr7A1 HIS 199 H 0.02 0.48 -0.10 -0.55 8.41 8.27 1xr7A1 HIS 199 HA 0.02 0.13 0.31 -0.75 4.63 4.33 1xr7A1 HIS 199 HB2 0.05 0.19 0.26 -0.04 3.26 3.73 1xr7A1 HIS 199 HB3 0.02 -0.13 0.07 -0.04 3.20 3.12 1xr7A1 HIS 199 HD2 -0.05 -0.01 -0.23 -0.04 6.97 6.64 1xr7A1 HIS 199 HE1 -0.12 -0.12 0.01 -0.04 7.75 7.48 1xr7A1 LEU 200 H 0.13 0.45 -0.29 -0.55 8.37 8.12 1xr7A1 LEU 200 HA 0.07 0.01 0.51 -0.75 4.35 4.19 1xr7A1 LEU 200 HB2 0.08 0.21 0.08 -0.04 1.64 1.97 1xr7A1 LEU 200 HB3 0.05 -0.02 -0.02 -0.04 1.64 1.61 1xr7A1 LEU 200 HG 0.05 -0.04 0.01 -0.04 1.64 1.62 1xr7A1 LEU 200 HD13 0.07 -0.03 -0.02 -0.04 0.93 0.90 1xr7A1 LEU 200 HD23 0.06 -0.01 -0.17 -0.04 0.89 0.73 1xr7A1 ASN 201 H 0.04 0.36 -0.55 -0.55 8.53 7.84 1xr7A1 ASN 201 HA 0.03 0.12 0.81 -0.75 4.76 4.97 1xr7A1 ASN 201 HB2 -0.06 0.10 0.16 -0.04 2.88 3.04 1xr7A1 ASN 201 HB3 -0.02 -0.16 0.10 -0.04 2.79 2.67 1xr7A1 ASN 201 HD21 0.03 -0.09 -0.11 -0.04 7.03 6.82 1xr7A1 ASN 201 HD22 0.02 0.44 -0.00 -0.04 7.74 8.15 1xr7A1 PRO 202 HA -0.00 0.14 0.61 -0.51 4.44 4.68 1xr7A1 PRO 202 HB2 -0.41 -0.10 -0.03 -0.04 2.28 1.70 1xr7A1 PRO 202 HB3 -0.13 0.06 -0.21 -0.04 2.02 1.70 1xr7A1 PRO 202 HG2 0.02 -0.07 0.01 -0.04 2.03 1.94 1xr7A1 PRO 202 HG3 -0.12 0.01 -0.17 -0.04 2.03 1.71 1xr7A1 PRO 202 HD2 0.05 0.11 -0.14 -0.04 3.68 3.65 1xr7A1 PRO 202 HD3 0.02 0.39 -0.24 -0.04 3.65 3.78 1xr7A1 GLY 203 H 0.12 0.49 0.39 -0.55 8.43 8.89 1xr7A1 GLY 203 HA2 0.35 0.02 0.20 -0.51 4.01 4.08 1xr7A1 GLY 203 HA3 0.18 0.14 0.80 -0.51 4.01 4.62 1xr7A1 VAL 204 H 0.06 0.20 0.14 -0.55 8.24 8.09 1xr7A1 VAL 204 HA 0.05 0.29 0.45 -0.75 4.13 4.17 1xr7A1 VAL 204 HB 0.02 -0.06 0.01 -0.04 2.12 2.05 1xr7A1 VAL 204 HG13 0.02 0.03 -0.04 -0.04 0.97 0.93 1xr7A1 VAL 204 HG23 0.03 0.06 0.04 -0.04 0.95 1.03 1xr7A1 VAL 205 H 0.01 0.02 -0.16 -0.55 8.24 7.56 1xr7A1 VAL 205 HA 0.01 0.23 0.84 -0.75 4.13 4.45 1xr7A1 VAL 205 HB -0.01 -0.01 0.03 -0.04 2.12 2.09 1xr7A1 VAL 205 HG13 -0.03 -0.02 0.00 -0.04 0.97 0.89 1xr7A1 VAL 205 HG23 -0.05 0.03 -0.12 -0.04 0.95 0.76 1xr7A1 THR 206 H -0.11 0.12 -0.01 -0.55 8.28 7.73 1xr7A1 THR 206 HA -0.37 0.12 0.61 -0.75 4.39 3.99 1xr7A1 THR 206 HB -1.10 -0.09 0.05 -0.04 4.32 3.14 1xr7A1 THR 206 HG23 -0.55 0.01 0.04 -0.04 1.22 0.68 1xr7A1 GLY 207 H 0.03 0.09 -0.25 -0.55 8.43 7.75 1xr7A1 GLY 207 HA2 0.08 0.35 0.45 -0.51 4.01 4.37 1xr7A1 GLY 207 HA3 0.12 0.03 0.49 -0.51 4.01 4.15 1xr7A1 CYS 208 H 0.06 0.26 0.16 -0.55 8.50 8.43 1xr7A1 CYS 208 HA 0.13 0.29 1.01 -0.75 4.58 5.26 1xr7A1 CYS 208 HB2 0.25 0.15 -0.32 -0.04 2.97 3.02 1xr7A1 CYS 208 HB3 0.07 0.06 -0.04 -0.04 2.97 3.02 1xr7A1 ALA 209 H 0.11 0.44 0.23 -0.55 8.40 8.63 1xr7A1 ALA 209 HA -0.03 0.21 0.81 -0.75 4.34 4.57 1xr7A1 ALA 209 HB3 0.44 -0.01 -0.12 -0.04 1.41 1.68 1xr7A1 VAL 210 H -0.11 0.09 -0.04 -0.55 8.24 7.63 1xr7A1 VAL 210 HA -0.45 -0.01 0.42 -0.75 4.13 3.33 1xr7A1 VAL 210 HB -0.04 0.09 0.01 -0.04 2.12 2.14 1xr7A1 VAL 210 HG13 -0.11 -0.00 -0.07 -0.04 0.97 0.74 1xr7A1 VAL 210 HG23 -0.79 -0.03 -0.04 -0.04 0.95 0.05 1xr7A1 GLY 211 H -0.01 0.06 0.23 -0.55 8.43 8.15 1xr7A1 GLY 211 HA2 -0.11 -0.07 0.36 -0.51 4.01 3.67 1xr7A1 GLY 211 HA3 -0.04 0.25 0.71 -0.51 4.01 4.42 1xr7A1 CYS 212 H -0.05 0.26 -0.09 -0.55 8.50 8.07 1xr7A1 CYS 212 HA -0.14 0.17 0.55 -0.75 4.58 4.40 1xr7A1 CYS 212 HB2 -0.86 -0.06 -0.00 -0.04 2.97 2.00 1xr7A1 CYS 212 HB3 -0.57 0.08 -0.01 -0.04 2.97 2.43 1xr7A1 ASP 213 H 0.03 0.20 0.13 -0.55 8.40 8.21 1xr7A1 ASP 213 HA -0.02 0.22 0.83 -0.75 4.63 4.91 1xr7A1 ASP 213 HB2 -0.01 0.13 0.06 -0.04 2.71 2.85 1xr7A1 ASP 213 HB3 0.03 -0.03 0.22 -0.04 2.70 2.88 1xr7A1 PRO 214 HA 0.25 0.03 0.27 -0.51 4.44 4.48 1xr7A1 PRO 214 HB2 -0.57 0.07 -0.01 -0.04 2.28 1.72 1xr7A1 PRO 214 HB3 -1.34 0.08 0.04 -0.04 2.02 0.75 1xr7A1 PRO 214 HG2 -0.29 0.07 0.04 -0.04 2.03 1.81 1xr7A1 PRO 214 HG3 -0.18 0.05 -0.00 -0.04 2.03 1.85 1xr7A1 PRO 214 HD2 -0.12 0.10 0.16 -0.04 3.68 3.78 1xr7A1 PRO 214 HD3 -0.06 0.32 0.06 -0.04 3.65 3.93 1xr7A1 GLU 215 H -0.05 0.08 -0.31 -0.55 8.60 7.78 1xr7A1 GLU 215 HA 0.06 0.13 0.43 -0.75 4.29 4.15 1xr7A1 GLU 215 HB2 0.11 -0.04 0.04 -0.04 2.09 2.16 1xr7A1 GLU 215 HB3 0.51 0.05 0.02 -0.04 1.99 2.53 1xr7A1 GLU 215 HG2 -0.05 0.04 0.04 -0.04 2.34 2.33 1xr7A1 GLU 215 HG3 0.02 -0.05 0.03 -0.04 2.34 2.31 1xr7A1 THR 216 H 0.06 0.17 -0.10 -0.55 8.28 7.87 1xr7A1 THR 216 HA -0.25 0.21 0.92 -0.75 4.39 4.52 1xr7A1 THR 216 HB -0.11 0.00 0.00 -0.04 4.32 4.17 1xr7A1 THR 216 HG23 -0.84 0.03 -0.18 -0.04 1.22 0.19 1xr7A1 PHE 217 H 0.37 0.53 0.11 -0.55 8.34 8.79 1xr7A1 PHE 217 HA 0.20 0.07 0.36 -0.75 4.62 4.49 1xr7A1 PHE 217 HB2 0.21 -0.03 0.02 -0.04 3.15 3.31 1xr7A1 PHE 217 HB3 0.48 -0.01 -0.15 -0.04 3.06 3.34 1xr7A1 PHE 217 HD2 0.35 0.02 -0.13 -0.04 7.28 7.48 1xr7A1 PHE 217 HE2 0.20 0.10 -0.21 -0.04 7.38 7.42 1xr7A1 PHE 217 HZ 0.12 -0.02 -0.22 -0.04 7.32 7.16 1xr7A1 TRP 218 H 0.64 0.40 -0.33 -0.55 7.97 8.14 1xr7A1 TRP 218 HA 0.13 0.00 0.29 -0.75 4.62 4.29 1xr7A1 TRP 218 HB2 0.10 0.31 0.08 -0.04 3.23 3.68 1xr7A1 TRP 218 HB3 0.09 0.06 -0.20 -0.04 3.23 3.14 1xr7A1 TRP 218 HD1 -0.39 0.04 -0.27 -0.04 7.22 6.56 1xr7A1 TRP 218 HE1 -1.22 0.28 -0.16 -0.04 10.20 9.06 1xr7A1 TRP 218 HE3 0.31 -0.14 -0.18 -0.04 7.59 7.54 1xr7A1 TRP 218 HZ2 -0.14 0.21 -0.01 -0.04 7.44 7.46 1xr7A1 TRP 218 HZ3 0.38 -0.05 -0.15 -0.04 7.13 7.27 1xr7A1 TRP 218 HH2 -0.02 -0.07 -0.21 -0.04 7.19 6.84 1xr7A1 SER 219 H 0.37 0.28 -0.26 -0.55 8.46 8.30 1xr7A1 SER 219 HA 0.14 0.07 0.51 -0.75 4.49 4.46 1xr7A1 SER 219 HB2 0.29 0.15 0.10 -0.04 3.95 4.45 1xr7A1 SER 219 HB3 0.11 0.06 0.11 -0.04 3.93 4.17 1xr7A1 LYS 220 H 0.01 0.26 -0.39 -0.55 8.42 7.74 1xr7A1 LYS 220 HA -0.05 0.07 0.49 -0.75 4.32 4.07 1xr7A1 LYS 220 HB2 -0.32 0.16 0.06 -0.04 1.87 1.73 1xr7A1 LYS 220 HB3 -0.12 -0.06 0.01 -0.04 1.79 1.58 1xr7A1 LYS 220 HG2 0.04 -0.03 -0.02 -0.04 1.46 1.41 1xr7A1 LYS 220 HG3 0.09 0.09 0.02 -0.04 1.46 1.61 1xr7A1 LYS 220 HD2 0.18 -0.01 -0.02 -0.04 1.69 1.80 1xr7A1 LYS 220 HD3 0.07 -0.00 -0.01 -0.04 1.68 1.69 1xr7A1 LYS 220 HE2 0.10 0.02 -0.01 -0.04 2.99 3.05 1xr7A1 LYS 220 HE3 0.09 -0.02 -0.02 -0.04 2.99 2.99 1xr7A1 ILE 221 H -0.25 0.32 -0.23 -0.55 8.25 7.54 1xr7A1 ILE 221 HA -0.30 -0.04 0.26 -0.75 4.18 3.35 1xr7A1 ILE 221 HB -0.25 0.20 0.07 -0.04 1.89 1.87 1xr7A1 ILE 221 HG12 -0.40 -0.07 -0.09 -0.04 1.49 0.89 1xr7A1 ILE 221 HG13 -0.77 0.19 -0.03 -0.04 1.21 0.55 1xr7A1 ILE 221 HG23 -0.22 -0.01 -0.23 -0.04 0.93 0.43 1xr7A1 ILE 221 HD13 -0.40 -0.02 -0.15 -0.04 0.88 0.27 1xr7A1 PRO 222 HA -0.14 0.13 0.39 -0.51 4.44 4.31 1xr7A1 PRO 222 HB2 -0.19 0.06 -0.10 -0.04 2.28 2.01 1xr7A1 PRO 222 HB3 -0.39 -0.03 0.01 -0.04 2.02 1.56 1xr7A1 PRO 222 HG2 -0.33 0.07 -0.01 -0.04 2.03 1.72 1xr7A1 PRO 222 HG3 -1.12 -0.04 -0.02 -0.04 2.03 0.80 1xr7A1 PRO 222 HD2 -0.17 0.24 -0.38 -0.04 3.68 3.33 1xr7A1 PRO 222 HD3 -0.28 0.17 0.04 -0.04 3.65 3.54 1xr7A1 LEU 223 H -0.11 0.27 -0.41 -0.55 8.37 7.57 1xr7A1 LEU 223 HA -0.05 0.02 0.49 -0.75 4.35 4.06 1xr7A1 LEU 223 HB2 -0.06 0.18 0.11 -0.04 1.64 1.83 1xr7A1 LEU 223 HB3 -0.04 -0.06 -0.02 -0.04 1.64 1.47 1xr7A1 LEU 223 HG -0.05 0.12 0.06 -0.04 1.64 1.72 1xr7A1 LEU 223 HD13 -0.03 -0.02 0.00 -0.04 0.93 0.84 1xr7A1 LEU 223 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.76 1xr7A1 MET 224 H -0.10 0.40 -0.14 -0.55 8.47 8.08 1xr7A1 MET 224 HA -0.03 0.03 0.44 -0.75 4.52 4.21 1xr7A1 MET 224 HB2 -0.10 0.09 0.07 -0.04 2.15 2.17 1xr7A1 MET 224 HB3 -0.03 -0.09 -0.05 -0.04 2.03 1.81 1xr7A1 MET 224 HG2 -0.02 -0.05 0.00 -0.04 2.63 2.52 1xr7A1 MET 224 HG3 -0.07 0.10 -0.02 -0.04 2.56 2.52 1xr7A1 MET 224 HE3 0.08 0.03 0.01 -0.04 2.10 2.18 1xr7A1 LEU 225 H -0.07 0.68 -0.11 -0.55 8.37 8.32 1xr7A1 LEU 225 HA -0.04 0.09 0.57 -0.75 4.35 4.22 1xr7A1 LEU 225 HB2 -0.07 0.11 -0.00 -0.04 1.64 1.63 1xr7A1 LEU 225 HB3 -0.06 -0.04 0.03 -0.04 1.64 1.53 1xr7A1 LEU 225 HG -0.07 0.01 -0.19 -0.04 1.64 1.35 1xr7A1 LEU 225 HD13 -0.05 0.00 -0.39 -0.04 0.93 0.45 1xr7A1 LEU 225 HD23 -0.19 -0.00 -0.34 -0.04 0.89 0.32 1xr7A1 ASP 226 H -0.03 0.30 -0.29 -0.55 8.40 7.83 1xr7A1 ASP 226 HA -0.02 0.16 0.70 -0.75 4.63 4.72 1xr7A1 ASP 226 HB2 -0.04 -0.15 0.01 -0.04 2.71 2.50 1xr7A1 ASP 226 HB3 -0.03 0.12 -0.01 -0.04 2.70 2.73 1xr7A1 GLY 227 H -0.04 0.07 0.03 -0.55 8.43 7.94 1xr7A1 GLY 227 HA2 -0.08 -0.04 0.38 -0.51 4.01 3.77 1xr7A1 GLY 227 HA3 -0.09 0.26 0.51 -0.51 4.01 4.18 1xr7A1 ASP 228 H -0.06 0.32 0.09 -0.55 8.40 8.20 1xr7A1 ASP 228 HA -0.04 0.05 0.20 -0.75 4.63 4.08 1xr7A1 ASP 228 HB2 -0.01 0.09 0.16 -0.04 2.71 2.91 1xr7A1 ASP 228 HB3 -0.01 -0.06 -0.01 -0.04 2.70 2.57 1xr7A1 CYS 229 H -0.08 0.29 -0.60 -0.55 8.50 7.56 1xr7A1 CYS 229 HA -0.11 0.13 0.80 -0.75 4.58 4.64 1xr7A1 CYS 229 HB2 -0.04 -0.11 -0.37 -0.04 2.97 2.41 1xr7A1 CYS 229 HB3 -0.07 -0.03 0.05 -0.04 2.97 2.88 1xr7A1 ILE 230 H -0.23 0.22 0.20 -0.55 8.25 7.89 1xr7A1 ILE 230 HA -0.35 0.29 0.88 -0.75 4.18 4.24 1xr7A1 ILE 230 HB -0.45 -0.05 -0.04 -0.04 1.89 1.30 1xr7A1 ILE 230 HG12 -1.05 -0.00 -0.09 -0.04 1.49 0.30 1xr7A1 ILE 230 HG13 -0.34 0.17 -0.19 -0.04 1.21 0.81 1xr7A1 ILE 230 HG23 -0.64 -0.01 -0.20 -0.04 0.93 0.04 1xr7A1 ILE 230 HD13 -0.31 -0.04 -0.01 -0.04 0.88 0.47 1xr7A1 MET 231 H -0.58 0.71 0.33 -0.55 8.47 8.38 1xr7A1 MET 231 HA -0.41 0.10 0.93 -0.75 4.52 4.39 1xr7A1 MET 231 HB2 -1.50 0.08 -0.09 -0.04 2.15 0.60 1xr7A1 MET 231 HB3 -0.90 -0.05 -0.08 -0.04 2.03 0.96 1xr7A1 MET 231 HG2 -0.24 -0.03 -0.08 -0.04 2.63 2.24 1xr7A1 MET 231 HG3 -0.32 -0.01 -0.67 -0.04 2.56 1.52 1xr7A1 MET 231 HE3 -0.07 0.05 -0.23 -0.04 2.10 1.81 1xr7A1 ALA 232 H -0.34 0.30 0.24 -0.55 8.40 8.05 1xr7A1 ALA 232 HA -0.37 0.19 0.59 -0.75 4.34 3.99 1xr7A1 ALA 232 HB3 -0.13 0.02 0.10 -0.04 1.41 1.36 1xr7A1 PHE 233 H -0.13 0.39 0.25 -0.55 8.34 8.29 1xr7A1 PHE 233 HA 0.02 -0.04 0.30 -0.75 4.62 4.15 1xr7A1 PHE 233 HB2 0.12 0.26 0.13 -0.04 3.15 3.62 1xr7A1 PHE 233 HB3 0.25 0.00 0.19 -0.04 3.06 3.46 1xr7A1 PHE 233 HD2 -0.00 -0.01 -0.21 -0.04 7.28 7.02 1xr7A1 PHE 233 HE2 0.00 -0.01 -0.16 -0.04 7.38 7.17 1xr7A1 PHE 233 HZ 0.00 0.02 -0.21 -0.04 7.32 7.09 1xr7A1 ASP 234 H 0.13 0.50 0.10 -0.55 8.40 8.58 1xr7A1 ASP 234 HA 0.12 0.13 0.84 -0.75 4.63 4.96 1xr7A1 ASP 234 HB2 0.02 0.09 -0.05 -0.04 2.71 2.73 1xr7A1 ASP 234 HB3 0.06 0.07 0.01 -0.04 2.70 2.80 1xr7A1 TYR 235 H 0.23 0.11 0.21 -0.55 8.29 8.29 1xr7A1 TYR 235 HA 0.07 0.37 1.01 -0.75 4.56 5.26 1xr7A1 TYR 235 HB2 0.11 -0.12 0.11 -0.04 3.06 3.12 1xr7A1 TYR 235 HB3 0.19 0.03 -0.09 -0.04 2.98 3.07 1xr7A1 TYR 235 HD2 0.06 0.06 0.01 -0.04 7.15 7.24 1xr7A1 TYR 235 HE2 0.05 0.04 -0.07 -0.04 6.85 6.82 1xr7A1 THR 236 H 0.16 0.66 0.21 -0.55 8.28 8.76 1xr7A1 THR 236 HA 0.09 0.06 0.85 -0.75 4.39 4.63 1xr7A1 THR 236 HB 0.07 0.04 0.14 -0.04 4.32 4.53 1xr7A1 THR 236 HG23 0.04 0.01 -0.11 -0.04 1.22 1.12 1xr7A1 ASN 237 H 0.08 0.13 0.07 -0.55 8.53 8.26 1xr7A1 ASN 237 HA 0.04 -0.05 0.33 -0.75 4.76 4.33 1xr7A1 ASN 237 HB2 0.01 -0.00 -0.04 -0.04 2.88 2.80 1xr7A1 ASN 237 HB3 0.02 0.23 -0.08 -0.04 2.79 2.92 1xr7A1 ASN 237 HD21 -0.09 0.24 0.10 -0.04 7.03 7.24 1xr7A1 ASN 237 HD22 -0.03 0.09 0.01 -0.04 7.74 7.77 1xr7A1 TYR 238 H 0.19 0.06 -0.14 -0.55 8.29 7.85 1xr7A1 TYR 238 HA -0.10 0.16 0.25 -0.75 4.56 4.12 1xr7A1 TYR 238 HB2 -0.11 0.02 0.05 -0.04 3.06 2.97 1xr7A1 TYR 238 HB3 -0.08 -0.13 0.12 -0.04 2.98 2.85 1xr7A1 TYR 238 HD2 -0.88 -0.04 -0.10 -0.04 7.15 6.09 1xr7A1 TYR 238 HE2 -0.50 -0.02 -0.13 -0.04 6.85 6.17 1xr7A1 ASP 239 H 0.12 0.02 -0.07 -0.55 8.40 7.92 1xr7A1 ASP 239 HA -0.07 0.02 0.34 -0.75 4.63 4.17 1xr7A1 ASP 239 HB2 0.03 -0.06 0.10 -0.04 2.71 2.74 1xr7A1 ASP 239 HB3 0.03 0.31 0.03 -0.04 2.70 3.04 1xr7A1 GLY 240 H -0.03 -0.01 -0.26 -0.55 8.43 7.57 1xr7A1 GLY 240 HA2 -0.03 0.06 0.39 -0.51 4.01 3.92 1xr7A1 GLY 240 HA3 -0.08 0.10 0.32 -0.51 4.01 3.84 1xr7A1 SER 241 H -0.07 0.26 -0.27 -0.55 8.46 7.84 1xr7A1 SER 241 HA 0.04 0.22 0.50 -0.75 4.49 4.50 1xr7A1 SER 241 HB2 0.06 0.22 0.24 -0.04 3.95 4.42 1xr7A1 SER 241 HB3 0.02 0.09 0.15 -0.04 3.93 4.15 1xr7A1 ILE 242 H -0.06 0.23 -0.29 -0.55 8.25 7.58 1xr7A1 ILE 242 HA 0.10 -0.00 0.50 -0.75 4.18 4.02 1xr7A1 ILE 242 HB -0.08 0.03 0.12 -0.04 1.89 1.92 1xr7A1 ILE 242 HG12 -0.62 -0.07 -0.07 -0.04 1.49 0.68 1xr7A1 ILE 242 HG13 -0.60 0.08 -0.09 -0.04 1.21 0.56 1xr7A1 ILE 242 HG23 -0.05 -0.03 -0.18 -0.04 0.93 0.62 1xr7A1 ILE 242 HD13 -1.00 -0.02 -0.10 -0.04 0.88 -0.28 1xr7A1 HIS 243 H 0.53 0.20 0.27 -0.55 8.41 8.87 1xr7A1 HIS 243 HA 0.14 0.18 0.44 -0.75 4.63 4.64 1xr7A1 HIS 243 HB2 0.16 0.34 0.26 -0.04 3.26 3.98 1xr7A1 HIS 243 HB3 -0.05 -0.23 0.15 -0.04 3.20 3.03 1xr7A1 HIS 243 HD2 0.05 0.04 0.13 -0.04 6.97 7.15 1xr7A1 HIS 243 HE1 -0.03 0.01 0.07 -0.04 7.75 7.75 1xr7A1 PRO 244 HA 0.24 0.07 0.57 -0.51 4.44 4.81 1xr7A1 PRO 244 HB2 -0.08 0.03 0.03 -0.04 2.28 2.21 1xr7A1 PRO 244 HB3 -0.06 0.02 0.10 -0.04 2.02 2.05 1xr7A1 PRO 244 HG2 -0.31 0.08 0.07 -0.04 2.03 1.83 1xr7A1 PRO 244 HG3 -0.16 0.02 0.09 -0.04 2.03 1.94 1xr7A1 PRO 244 HD2 -1.33 0.15 0.26 -0.04 3.68 2.72 1xr7A1 PRO 244 HD3 -0.21 0.24 0.21 -0.04 3.65 3.85 1xr7A1 ILE 245 H 0.52 0.19 -0.35 -0.55 8.25 8.07 1xr7A1 ILE 245 HA 0.01 0.07 0.40 -0.75 4.18 3.90 1xr7A1 ILE 245 HB -0.34 -0.05 -0.07 -0.04 1.89 1.39 1xr7A1 ILE 245 HG12 -0.48 0.11 -0.07 -0.04 1.49 1.00 1xr7A1 ILE 245 HG13 -0.81 -0.07 -0.05 -0.04 1.21 0.24 1xr7A1 ILE 245 HG23 -0.05 0.00 -0.07 -0.04 0.93 0.77 1xr7A1 ILE 245 HD13 -1.06 0.02 -0.18 -0.04 0.88 -0.38 1xr7A1 TRP 246 H 0.00 0.43 -0.23 -0.55 7.97 7.62 1xr7A1 TRP 246 HA -0.05 0.04 0.48 -0.75 4.62 4.34 1xr7A1 TRP 246 HB2 -0.17 0.16 -0.05 -0.04 3.23 3.12 1xr7A1 TRP 246 HB3 -0.17 -0.01 0.02 -0.04 3.23 3.04 1xr7A1 TRP 246 HD1 -0.01 0.03 0.06 -0.04 7.22 7.26 1xr7A1 TRP 246 HE1 -0.01 0.13 0.00 -0.04 10.20 10.28 1xr7A1 TRP 246 HE3 -0.11 -0.03 -0.04 -0.04 7.59 7.38 1xr7A1 TRP 246 HZ2 -0.64 0.05 -0.03 -0.04 7.44 6.77 1xr7A1 TRP 246 HZ3 -0.18 0.00 -0.17 -0.04 7.13 6.74 1xr7A1 TRP 246 HH2 -0.63 0.01 -0.06 -0.04 7.19 6.47 1xr7A1 PHE 247 H 0.35 0.29 -0.31 -0.55 8.34 8.11 1xr7A1 PHE 247 HA 0.05 0.08 0.65 -0.75 4.62 4.65 1xr7A1 PHE 247 HB2 0.03 0.20 0.11 -0.04 3.15 3.45 1xr7A1 PHE 247 HB3 0.01 -0.03 -0.10 -0.04 3.06 2.89 1xr7A1 PHE 247 HD2 0.01 -0.01 -0.05 -0.04 7.28 7.19 1xr7A1 PHE 247 HE2 0.01 0.05 -0.16 -0.04 7.38 7.23 1xr7A1 PHE 247 HZ 0.02 0.14 -0.36 -0.04 7.32 7.08 1xr7A1 LYS 248 H 0.17 0.38 -0.06 -0.55 8.42 8.35 1xr7A1 LYS 248 HA 0.08 0.09 0.61 -0.75 4.32 4.35 1xr7A1 LYS 248 HB2 0.03 0.11 0.20 -0.04 1.87 2.17 1xr7A1 LYS 248 HB3 0.03 -0.02 0.01 -0.04 1.79 1.77 1xr7A1 LYS 248 HG2 0.04 0.00 0.05 -0.04 1.46 1.52 1xr7A1 LYS 248 HG3 0.06 0.09 0.06 -0.04 1.46 1.63 1xr7A1 LYS 248 HD2 0.01 -0.05 0.03 -0.04 1.69 1.63 1xr7A1 LYS 248 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 1xr7A1 LYS 248 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 1xr7A1 LYS 248 HE3 0.02 0.02 -0.03 -0.04 2.99 2.97 1xr7A1 ALA 249 H 0.08 0.51 -0.13 -0.55 8.40 8.31 1xr7A1 ALA 249 HA 0.07 0.02 0.40 -0.75 4.34 4.08 1xr7A1 ALA 249 HB3 0.14 0.03 0.08 -0.04 1.41 1.62 1xr7A1 LEU 250 H 0.09 0.45 -0.23 -0.55 8.37 8.13 1xr7A1 LEU 250 HA 0.09 0.05 0.49 -0.75 4.35 4.23 1xr7A1 LEU 250 HB2 -0.00 0.04 0.11 -0.04 1.64 1.74 1xr7A1 LEU 250 HB3 -0.01 0.04 0.18 -0.04 1.64 1.82 1xr7A1 LEU 250 HG -0.09 -0.00 -0.25 -0.04 1.64 1.26 1xr7A1 LEU 250 HD13 0.08 -0.01 -0.00 -0.04 0.93 0.96 1xr7A1 LEU 250 HD23 -0.25 -0.01 -0.03 -0.04 0.89 0.56 1xr7A1 GLY 251 H 0.07 0.60 -0.23 -0.55 8.43 8.33 1xr7A1 GLY 251 HA2 0.05 -0.03 0.47 -0.51 4.01 3.99 1xr7A1 GLY 251 HA3 0.06 0.13 0.38 -0.51 4.01 4.08 1xr7A1 MET 252 H 0.07 0.38 -0.38 -0.55 8.47 8.00 1xr7A1 MET 252 HA 0.06 0.02 0.49 -0.75 4.52 4.34 1xr7A1 MET 252 HB2 0.07 0.15 0.16 -0.04 2.15 2.49 1xr7A1 MET 252 HB3 0.06 -0.05 -0.01 -0.04 2.03 2.00 1xr7A1 MET 252 HG2 0.04 -0.04 0.01 -0.04 2.63 2.60 1xr7A1 MET 252 HG3 0.05 0.17 0.01 -0.04 2.56 2.75 1xr7A1 MET 252 HE3 0.03 0.00 -0.20 -0.04 2.10 1.88 1xr7A1 VAL 253 H 0.09 0.41 -0.07 -0.55 8.24 8.13 1xr7A1 VAL 253 HA 0.08 0.05 0.51 -0.75 4.13 4.01 1xr7A1 VAL 253 HB 0.08 -0.01 0.06 -0.04 2.12 2.21 1xr7A1 VAL 253 HG13 0.20 0.07 0.09 -0.04 0.97 1.29 1xr7A1 VAL 253 HG23 0.12 0.04 -0.04 -0.04 0.95 1.03 1xr7A1 LEU 254 H 0.08 0.55 -0.12 -0.55 8.37 8.34 1xr7A1 LEU 254 HA 0.16 0.02 0.31 -0.75 4.35 4.08 1xr7A1 LEU 254 HB2 0.11 0.09 0.02 -0.04 1.64 1.82 1xr7A1 LEU 254 HB3 0.23 -0.03 -0.19 -0.04 1.64 1.61 1xr7A1 LEU 254 HG 0.03 0.12 0.01 -0.04 1.64 1.76 1xr7A1 LEU 254 HD13 -0.12 -0.01 -0.10 -0.04 0.93 0.66 1xr7A1 LEU 254 HD23 -0.04 -0.02 -0.06 -0.04 0.89 0.73 1xr7A1 ASP 255 H 0.09 0.36 -0.37 -0.55 8.40 7.93 1xr7A1 ASP 255 HA 0.08 0.16 0.42 -0.75 4.63 4.53 1xr7A1 ASP 255 HB2 0.06 0.15 0.19 -0.04 2.71 3.06 1xr7A1 ASP 255 HB3 0.06 0.08 0.14 -0.04 2.70 2.93 1xr7A1 ASN 256 H 0.07 0.47 -0.12 -0.55 8.53 8.41 1xr7A1 ASN 256 HA 0.04 -0.00 0.52 -0.75 4.76 4.55 1xr7A1 ASN 256 HB2 0.05 0.15 0.15 -0.04 2.88 3.20 1xr7A1 ASN 256 HB3 0.04 -0.05 0.05 -0.04 2.79 2.79 1xr7A1 ASN 256 HD21 0.06 -0.12 -0.10 -0.04 7.03 6.83 1xr7A1 ASN 256 HD22 0.06 0.00 -0.03 -0.04 7.74 7.73 1xr7A1 LEU 257 H 0.11 0.33 -0.44 -0.55 8.37 7.83 1xr7A1 LEU 257 HA 0.06 0.13 0.74 -0.75 4.35 4.52 1xr7A1 LEU 257 HB2 0.33 0.03 0.05 -0.04 1.64 2.01 1xr7A1 LEU 257 HB3 0.25 -0.03 0.11 -0.04 1.64 1.93 1xr7A1 LEU 257 HG 0.08 0.12 -0.04 -0.04 1.64 1.76 1xr7A1 LEU 257 HD13 0.11 -0.04 -0.09 -0.04 0.93 0.87 1xr7A1 LEU 257 HD23 0.05 0.01 -0.13 -0.04 0.89 0.78 1xr7A1 SER 258 H 0.04 0.40 -0.43 -0.55 8.46 7.93 1xr7A1 SER 258 HA -0.02 0.04 0.31 -0.75 4.49 4.07 1xr7A1 SER 258 HB2 -0.17 0.14 0.16 -0.04 3.95 4.04 1xr7A1 SER 258 HB3 -0.10 -0.11 0.16 -0.04 3.93 3.84 1xr7A1 PHE 259 H 0.21 0.57 -0.14 -0.55 8.34 8.43 1xr7A1 PHE 259 HA -0.02 0.19 0.80 -0.75 4.62 4.84 1xr7A1 PHE 259 HB2 0.11 0.06 -0.00 -0.04 3.15 3.27 1xr7A1 PHE 259 HB3 0.21 -0.06 -0.09 -0.04 3.06 3.07 1xr7A1 PHE 259 HD2 -0.02 -0.02 -0.05 -0.04 7.28 7.16 1xr7A1 PHE 259 HE2 -0.02 0.06 -0.07 -0.04 7.38 7.32 1xr7A1 PHE 259 HZ -0.01 -0.02 -0.21 -0.04 7.32 7.04 1xr7A1 ASN 260 H 0.07 0.17 0.10 -0.55 8.53 8.32 1xr7A1 ASN 260 HA 0.03 0.11 0.48 -0.75 4.76 4.63 1xr7A1 ASN 260 HB2 -0.11 0.12 0.16 -0.04 2.88 3.01 1xr7A1 ASN 260 HB3 -0.18 -0.03 0.14 -0.04 2.79 2.68 1xr7A1 ASN 260 HD21 -0.07 -0.01 0.03 -0.04 7.03 6.94 1xr7A1 ASN 260 HD22 -0.12 0.10 0.05 -0.04 7.74 7.72 1xr7A1 PRO 261 HA 0.11 0.15 0.64 -0.51 4.44 4.82 1xr7A1 PRO 261 HB2 0.05 -0.05 0.10 -0.04 2.28 2.34 1xr7A1 PRO 261 HB3 0.07 0.22 0.15 -0.04 2.02 2.42 1xr7A1 PRO 261 HG2 0.04 -0.04 -0.00 -0.04 2.03 1.98 1xr7A1 PRO 261 HG3 0.04 0.08 0.07 -0.04 2.03 2.17 1xr7A1 PRO 261 HD2 0.03 -0.03 0.21 -0.04 3.68 3.85 1xr7A1 PRO 261 HD3 0.05 0.31 0.24 -0.04 3.65 4.21 1xr7A1 THR 262 H 0.05 0.02 -0.23 -0.55 8.28 7.57 1xr7A1 THR 262 HA 0.03 0.21 0.58 -0.75 4.39 4.46 1xr7A1 THR 262 HB 0.00 -0.03 0.05 -0.04 4.32 4.31 1xr7A1 THR 262 HG23 0.00 0.01 -0.15 -0.04 1.22 1.05 1xr7A1 LEU 263 H 0.02 0.10 -0.00 -0.55 8.37 7.94 1xr7A1 LEU 263 HA -0.01 0.09 0.37 -0.75 4.35 4.04 1xr7A1 LEU 263 HB2 -0.08 -0.00 0.09 -0.04 1.64 1.60 1xr7A1 LEU 263 HB3 -0.12 0.06 -0.12 -0.04 1.64 1.42 1xr7A1 LEU 263 HG -0.19 0.01 0.03 -0.04 1.64 1.46 1xr7A1 LEU 263 HD13 -0.68 0.01 -0.07 -0.04 0.93 0.15 1xr7A1 LEU 263 HD23 -0.21 -0.00 0.04 -0.04 0.89 0.68 1xr7A1 ILE 264 H 0.08 0.10 -0.58 -0.55 8.25 7.30 1xr7A1 ILE 264 HA 0.12 0.05 0.37 -0.75 4.18 3.96 1xr7A1 ILE 264 HB -0.02 0.03 -0.13 -0.04 1.89 1.73 1xr7A1 ILE 264 HG12 -0.39 0.03 -0.07 -0.04 1.49 1.03 1xr7A1 ILE 264 HG13 -0.33 -0.04 0.03 -0.04 1.21 0.83 1xr7A1 ILE 264 HG23 0.12 0.01 -0.18 -0.04 0.93 0.84 1xr7A1 ILE 264 HD13 -1.10 0.01 -0.07 -0.04 0.88 -0.32 1xr7A1 ASN 265 H 0.03 0.60 -0.26 -0.55 8.53 8.35 1xr7A1 ASN 265 HA -0.17 -0.00 0.49 -0.75 4.76 4.33 1xr7A1 ASN 265 HB2 -0.08 -0.04 0.15 -0.04 2.88 2.87 1xr7A1 ASN 265 HB3 -0.02 0.01 0.10 -0.04 2.79 2.85 1xr7A1 ASN 265 HD21 -0.01 -0.03 -0.01 -0.04 7.03 6.94 1xr7A1 ASN 265 HD22 -0.01 -0.04 0.03 -0.04 7.74 7.68 1xr7A1 ARG 266 H 0.06 0.35 -0.33 -0.55 8.46 7.99 1xr7A1 ARG 266 HA -0.02 0.26 0.64 -0.75 4.34 4.46 1xr7A1 ARG 266 HB2 0.19 0.22 0.13 -0.04 1.90 2.40 1xr7A1 ARG 266 HB3 0.12 -0.06 -0.02 -0.04 1.80 1.80 1xr7A1 ARG 266 HG2 0.06 -0.06 0.06 -0.04 1.67 1.70 1xr7A1 ARG 266 HG3 0.02 0.08 0.06 -0.04 1.67 1.79 1xr7A1 ARG 266 HD2 0.03 0.00 -0.01 -0.04 3.22 3.20 1xr7A1 ARG 266 HD3 0.06 0.06 0.07 -0.04 3.22 3.36 1xr7A1 LEU 267 H 0.03 0.30 -0.23 -0.55 8.37 7.93 1xr7A1 LEU 267 HA -0.01 0.07 0.65 -0.75 4.35 4.31 1xr7A1 LEU 267 HB2 0.13 0.21 0.17 -0.04 1.64 2.10 1xr7A1 LEU 267 HB3 0.20 0.01 -0.05 -0.04 1.64 1.76 1xr7A1 LEU 267 HG 0.06 -0.04 0.00 -0.04 1.64 1.62 1xr7A1 LEU 267 HD13 -0.11 -0.00 -0.09 -0.04 0.93 0.68 1xr7A1 LEU 267 HD23 0.13 0.00 -0.01 -0.04 0.89 0.97 1xr7A1 CYS 268 H -0.45 0.08 -0.08 -0.55 8.50 7.49 1xr7A1 CYS 268 HA -0.81 0.23 0.41 -0.75 4.58 3.66 1xr7A1 CYS 268 HB2 -1.95 -0.05 0.10 -0.04 2.97 1.02 1xr7A1 CYS 268 HB3 -0.52 0.05 0.20 -0.04 2.97 2.66 1xr7A1 ASN 269 H -0.21 0.58 -0.01 -0.55 8.53 8.35 1xr7A1 ASN 269 HA -0.09 0.33 0.99 -0.75 4.76 5.24 1xr7A1 ASN 269 HB2 -0.08 0.04 0.26 -0.04 2.88 3.05 1xr7A1 ASN 269 HB3 -0.07 -0.04 0.09 -0.04 2.79 2.73 1xr7A1 ASN 269 HD21 -0.09 -0.08 0.03 -0.04 7.03 6.85 1xr7A1 ASN 269 HD22 -0.09 0.05 0.08 -0.04 7.74 7.74 1xr7A1 SER 270 H -0.03 0.54 0.11 -0.55 8.46 8.52 1xr7A1 SER 270 HA -0.12 0.21 0.72 -0.75 4.49 4.54 1xr7A1 SER 270 HB2 -0.30 -0.13 0.03 -0.04 3.95 3.51 1xr7A1 SER 270 HB3 -0.04 0.17 -0.09 -0.04 3.93 3.92 1xr7A1 LYS 271 H -0.34 0.21 0.23 -0.55 8.42 7.96 1xr7A1 LYS 271 HA -0.36 0.27 1.08 -0.75 4.32 4.56 1xr7A1 LYS 271 HB2 -0.11 -0.01 -0.02 -0.04 1.87 1.69 1xr7A1 LYS 271 HB3 -0.10 0.03 -0.02 -0.04 1.79 1.65 1xr7A1 LYS 271 HG2 -0.11 0.00 0.02 -0.04 1.46 1.32 1xr7A1 LYS 271 HG3 -0.10 -0.06 -0.14 -0.04 1.46 1.12 1xr7A1 LYS 271 HD2 -0.00 0.10 -0.12 -0.04 1.69 1.62 1xr7A1 LYS 271 HD3 0.07 -0.01 -0.08 -0.04 1.68 1.61 1xr7A1 LYS 271 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.91 1xr7A1 LYS 271 HE3 0.03 -0.02 -0.11 -0.04 2.99 2.86 1xr7A1 HIS 272 H -0.66 0.52 0.40 -0.55 8.41 8.13 1xr7A1 HIS 272 HA -0.25 0.22 1.02 -0.75 4.63 4.87 1xr7A1 HIS 272 HB2 -1.90 0.00 -0.05 -0.04 3.26 1.28 1xr7A1 HIS 272 HB3 -0.47 -0.02 -0.08 -0.04 3.20 2.60 1xr7A1 HIS 272 HD2 -0.51 0.11 -0.30 -0.04 6.97 6.23 1xr7A1 HIS 272 HE1 0.01 -0.04 -0.17 -0.04 7.75 7.51 1xr7A1 ILE 273 H 0.01 0.62 0.33 -0.55 8.25 8.65 1xr7A1 ILE 273 HA 0.10 0.30 0.73 -0.75 4.18 4.55 1xr7A1 ILE 273 HB 0.03 -0.09 0.07 -0.04 1.89 1.85 1xr7A1 ILE 273 HG12 0.13 0.05 -0.04 -0.04 1.49 1.59 1xr7A1 ILE 273 HG13 -0.03 -0.09 -0.44 -0.04 1.21 0.62 1xr7A1 ILE 273 HG23 0.05 -0.00 -0.25 -0.04 0.93 0.69 1xr7A1 ILE 273 HD13 -0.16 0.01 -0.10 -0.04 0.88 0.59 1xr7A1 PHE 274 H 0.38 0.62 0.16 -0.55 8.34 8.95 1xr7A1 PHE 274 HA 0.04 0.18 0.86 -0.75 4.62 4.94 1xr7A1 PHE 274 HB2 0.27 0.03 0.01 -0.04 3.15 3.42 1xr7A1 PHE 274 HB3 0.23 -0.00 0.15 -0.04 3.06 3.39 1xr7A1 PHE 274 HD2 -0.03 0.12 0.06 -0.04 7.28 7.39 1xr7A1 PHE 274 HE2 -0.17 -0.02 -0.05 -0.04 7.38 7.10 1xr7A1 PHE 274 HZ -0.17 -0.01 -0.07 -0.04 7.32 7.03 1xr7A1 LYS 275 H -0.31 0.23 0.10 -0.55 8.42 7.88 1xr7A1 LYS 275 HA -0.31 0.30 0.50 -0.75 4.32 4.06 1xr7A1 LYS 275 HB2 -0.46 0.06 0.05 -0.04 1.87 1.48 1xr7A1 LYS 275 HB3 -0.26 -0.01 0.21 -0.04 1.79 1.69 1xr7A1 LYS 275 HG2 -0.49 0.08 0.14 -0.04 1.46 1.15 1xr7A1 LYS 275 HG3 -1.65 0.01 -0.06 -0.04 1.46 -0.27 1xr7A1 LYS 275 HD2 -0.18 -0.01 0.06 -0.04 1.69 1.52 1xr7A1 LYS 275 HD3 -0.24 0.03 0.05 -0.04 1.68 1.48 1xr7A1 LYS 275 HE2 -0.49 0.04 -0.03 -0.04 2.99 2.47 1xr7A1 LYS 275 HE3 -0.16 -0.02 0.03 -0.04 2.99 2.79 1xr7A1 SER 276 H -0.09 0.17 0.32 -0.55 8.46 8.32 1xr7A1 SER 276 HA -0.01 0.19 0.84 -0.75 4.49 4.75 1xr7A1 SER 276 HB2 0.02 0.03 0.15 -0.04 3.95 4.11 1xr7A1 SER 276 HB3 0.05 -0.08 0.26 -0.04 3.93 4.12 1xr7A1 THR 277 H 0.09 0.58 -0.05 -0.55 8.28 8.36 1xr7A1 THR 277 HA 0.11 0.21 1.10 -0.75 4.39 5.05 1xr7A1 THR 277 HB 0.07 0.09 -0.01 -0.04 4.32 4.43 1xr7A1 THR 277 HG23 0.07 -0.05 -0.19 -0.04 1.22 1.00 1xr7A1 TYR 278 H 0.19 0.39 0.15 -0.55 8.29 8.48 1xr7A1 TYR 278 HA 0.03 0.30 0.98 -0.75 4.56 5.12 1xr7A1 TYR 278 HB2 -0.03 -0.01 0.03 -0.04 3.06 3.01 1xr7A1 TYR 278 HB3 -0.01 -0.06 0.04 -0.04 2.98 2.91 1xr7A1 TYR 278 HD2 -0.08 -0.05 -0.14 -0.04 7.15 6.84 1xr7A1 TYR 278 HE2 -0.11 -0.04 -0.12 -0.04 6.85 6.55 1xr7A1 TYR 279 H -0.63 0.53 0.31 -0.55 8.29 7.95 1xr7A1 TYR 279 HA -0.31 0.16 0.63 -0.75 4.56 4.29 1xr7A1 TYR 279 HB2 -0.32 0.14 0.19 -0.04 3.06 3.04 1xr7A1 TYR 279 HB3 -0.24 -0.06 -0.13 -0.04 2.98 2.50 1xr7A1 TYR 279 HD2 -0.24 0.06 -0.30 -0.04 7.15 6.63 1xr7A1 TYR 279 HE2 -0.29 -0.01 -0.20 -0.04 6.85 6.30 1xr7A1 GLU 280 H -0.11 0.43 0.37 -0.55 8.60 8.74 1xr7A1 GLU 280 HA -0.19 0.33 1.11 -0.75 4.29 4.79 1xr7A1 GLU 280 HB2 -0.08 -0.16 0.11 -0.04 2.09 1.92 1xr7A1 GLU 280 HB3 -0.08 0.12 0.02 -0.04 1.99 2.00 1xr7A1 GLU 280 HG2 -0.20 0.07 -0.05 -0.04 2.34 2.12 1xr7A1 GLU 280 HG3 -0.27 -0.12 -0.30 -0.04 2.34 1.60 1xr7A1 VAL 281 H -0.02 0.60 0.29 -0.55 8.24 8.57 1xr7A1 VAL 281 HA -0.05 0.20 1.12 -0.75 4.13 4.64 1xr7A1 VAL 281 HB 0.05 0.14 -0.15 -0.04 2.12 2.12 1xr7A1 VAL 281 HG13 -0.29 -0.04 -0.33 -0.04 0.97 0.26 1xr7A1 VAL 281 HG23 0.15 0.02 -0.11 -0.04 0.95 0.97 1xr7A1 GLU 282 H -0.02 0.55 0.36 -0.55 8.60 8.94 1xr7A1 GLU 282 HA -0.07 0.18 0.98 -0.75 4.29 4.62 1xr7A1 GLU 282 HB2 -0.05 -0.04 0.07 -0.04 2.09 2.02 1xr7A1 GLU 282 HB3 -0.05 -0.03 0.18 -0.04 1.99 2.05 1xr7A1 GLU 282 HG2 -0.10 -0.01 -0.11 -0.04 2.34 2.08 1xr7A1 GLU 282 HG3 -0.09 -0.02 0.05 -0.04 2.34 2.24 1xr7A1 GLY 283 H -0.12 0.08 0.10 -0.55 8.43 7.95 1xr7A1 GLY 283 HA2 0.03 -0.10 0.40 -0.51 4.01 3.83 1xr7A1 GLY 283 HA3 0.00 0.05 0.67 -0.51 4.01 4.22 1xr7A1 GLY 284 H 0.21 0.46 0.11 -0.55 8.43 8.66 1xr7A1 GLY 284 HA2 0.10 0.09 0.44 -0.51 4.01 4.12 1xr7A1 GLY 284 HA3 0.11 0.13 0.52 -0.51 4.01 4.25 1xr7A1 VAL 285 H 0.09 0.46 0.19 -0.55 8.24 8.42 1xr7A1 VAL 285 HA 0.29 0.23 0.72 -0.75 4.13 4.61 1xr7A1 VAL 285 HB 0.07 -0.12 0.08 -0.04 2.12 2.11 1xr7A1 VAL 285 HG13 0.13 0.01 -0.14 -0.04 0.97 0.93 1xr7A1 VAL 285 HG23 0.04 -0.00 -0.11 -0.04 0.95 0.84 1xr7A1 PRO 286 HA 0.14 0.06 0.40 -0.51 4.44 4.52 1xr7A1 PRO 286 HB2 0.07 -0.13 -0.04 -0.04 2.28 2.14 1xr7A1 PRO 286 HB3 0.17 0.03 -0.05 -0.04 2.02 2.13 1xr7A1 PRO 286 HG2 0.05 -0.03 0.06 -0.04 2.03 2.07 1xr7A1 PRO 286 HG3 0.15 0.16 -0.01 -0.04 2.03 2.29 1xr7A1 PRO 286 HD2 0.12 -0.08 0.13 -0.04 3.68 3.81 1xr7A1 PRO 286 HD3 0.14 0.61 0.11 -0.04 3.65 4.47 1xr7A1 SER 287 H 0.08 0.20 0.10 -0.55 8.46 8.30 1xr7A1 SER 287 HA 0.05 0.00 0.45 -0.75 4.49 4.23 1xr7A1 SER 287 HB2 0.04 0.20 0.29 -0.04 3.95 4.43 1xr7A1 SER 287 HB3 0.03 -0.06 0.10 -0.04 3.93 3.95 1xr7A1 GLY 288 H 0.03 0.13 0.23 -0.55 8.43 8.27 1xr7A1 GLY 288 HA2 0.00 -0.02 0.26 -0.51 4.01 3.74 1xr7A1 GLY 288 HA3 0.01 0.11 0.43 -0.51 4.01 4.05 1xr7A1 CYS 289 H -0.01 0.09 0.10 -0.55 8.50 8.12 1xr7A1 CYS 289 HA -0.03 0.14 0.49 -0.75 4.58 4.43 1xr7A1 CYS 289 HB2 -0.04 -0.17 0.27 -0.04 2.97 2.98 1xr7A1 CYS 289 HB3 0.00 0.38 -0.00 -0.04 2.97 3.30 1xr7A1 SER 290 H -0.13 0.17 0.11 -0.55 8.46 8.07 1xr7A1 SER 290 HA -0.08 0.01 0.26 -0.75 4.49 3.93 1xr7A1 SER 290 HB2 -0.08 0.05 0.02 -0.04 3.95 3.90 1xr7A1 SER 290 HB3 -0.09 -0.01 0.11 -0.04 3.93 3.90 1xr7A1 GLY 291 H -0.29 0.16 0.21 -0.55 8.43 7.96 1xr7A1 GLY 291 HA2 -0.94 0.01 0.35 -0.51 4.01 2.92 1xr7A1 GLY 291 HA3 -0.62 0.15 0.38 -0.51 4.01 3.41 1xr7A1 THR 292 H -0.14 0.47 -0.13 -0.55 8.28 7.92 1xr7A1 THR 292 HA 0.06 0.13 0.21 -0.75 4.39 4.04 1xr7A1 THR 292 HB -0.05 0.17 0.20 -0.04 4.32 4.61 1xr7A1 THR 292 HG23 0.02 -0.04 -0.09 -0.04 1.22 1.07 1xr7A1 SER 293 H -0.14 0.11 -0.10 -0.55 8.46 7.78 1xr7A1 SER 293 HA -0.02 0.06 0.36 -0.75 4.49 4.14 1xr7A1 SER 293 HB2 -0.15 0.01 0.03 -0.04 3.95 3.79 1xr7A1 SER 293 HB3 -0.01 0.02 0.07 -0.04 3.93 3.97 1xr7A1 ILE 294 H -0.33 0.09 -0.21 -0.55 8.25 7.25 1xr7A1 ILE 294 HA -0.16 0.08 0.49 -0.75 4.18 3.84 1xr7A1 ILE 294 HB -0.62 0.02 0.11 -0.04 1.89 1.36 1xr7A1 ILE 294 HG12 -0.16 0.07 -0.01 -0.04 1.49 1.34 1xr7A1 ILE 294 HG13 -0.25 -0.16 -0.02 -0.04 1.21 0.74 1xr7A1 ILE 294 HG23 -0.63 0.03 -0.15 -0.04 0.93 0.14 1xr7A1 ILE 294 HD13 -0.55 0.03 0.03 -0.04 0.88 0.36 1xr7A1 PHE 295 H -0.30 0.61 -0.01 -0.55 8.34 8.09 1xr7A1 PHE 295 HA -0.09 0.07 0.38 -0.75 4.62 4.22 1xr7A1 PHE 295 HB2 -0.04 0.05 0.06 -0.04 3.15 3.18 1xr7A1 PHE 295 HB3 -0.06 -0.01 -0.02 -0.04 3.06 2.93 1xr7A1 PHE 295 HD2 -0.07 0.01 -0.07 -0.04 7.28 7.10 1xr7A1 PHE 295 HE2 -0.12 0.04 -0.05 -0.04 7.38 7.21 1xr7A1 PHE 295 HZ -0.78 -0.01 -0.05 -0.04 7.32 6.44 1xr7A1 ASN 296 H 0.07 0.51 -0.13 -0.55 8.53 8.43 1xr7A1 ASN 296 HA 0.07 0.04 0.42 -0.75 4.76 4.54 1xr7A1 ASN 296 HB2 0.05 0.11 0.16 -0.04 2.88 3.17 1xr7A1 ASN 296 HB3 0.12 -0.11 -0.13 -0.04 2.79 2.63 1xr7A1 ASN 296 HD21 0.11 0.01 -0.06 -0.04 7.03 7.04 1xr7A1 ASN 296 HD22 0.09 -0.09 -0.06 -0.04 7.74 7.63 1xr7A1 SER 297 H 0.01 0.34 -0.30 -0.55 8.46 7.96 1xr7A1 SER 297 HA 0.02 0.11 0.50 -0.75 4.49 4.36 1xr7A1 SER 297 HB2 0.07 0.16 0.20 -0.04 3.95 4.34 1xr7A1 SER 297 HB3 0.10 0.12 0.05 -0.04 3.93 4.16 1xr7A1 MET 298 H 0.09 0.52 -0.05 -0.55 8.47 8.48 1xr7A1 MET 298 HA 0.22 0.13 0.42 -0.75 4.52 4.54 1xr7A1 MET 298 HB2 0.15 0.06 0.17 -0.04 2.15 2.50 1xr7A1 MET 298 HB3 0.30 -0.04 0.02 -0.04 2.03 2.27 1xr7A1 MET 298 HG2 0.41 0.07 0.02 -0.04 2.63 3.09 1xr7A1 MET 298 HG3 0.05 0.17 0.07 -0.04 2.56 2.82 1xr7A1 MET 298 HE3 0.12 0.01 -0.05 -0.04 2.10 2.13 1xr7A1 ILE 299 H 0.02 0.55 -0.15 -0.55 8.25 8.12 1xr7A1 ILE 299 HA -0.05 0.01 0.45 -0.75 4.18 3.83 1xr7A1 ILE 299 HB -0.07 0.09 0.11 -0.04 1.89 1.98 1xr7A1 ILE 299 HG12 -0.12 0.03 -0.03 -0.04 1.49 1.33 1xr7A1 ILE 299 HG13 -0.07 0.07 0.03 -0.04 1.21 1.20 1xr7A1 ILE 299 HG23 -0.33 -0.02 -0.18 -0.04 0.93 0.36 1xr7A1 ILE 299 HD13 -0.40 -0.03 -0.18 -0.04 0.88 0.22 1xr7A1 ASN 300 H -0.03 0.53 -0.27 -0.55 8.53 8.21 1xr7A1 ASN 300 HA -0.12 -0.06 0.41 -0.75 4.76 4.23 1xr7A1 ASN 300 HB2 -0.05 0.26 0.17 -0.04 2.88 3.21 1xr7A1 ASN 300 HB3 -0.05 0.07 -0.03 -0.04 2.79 2.74 1xr7A1 ASN 300 HD21 -0.06 0.06 -0.16 -0.04 7.03 6.83 1xr7A1 ASN 300 HD22 -0.21 0.53 -0.03 -0.04 7.74 7.99 1xr7A1 ASN 301 H -0.16 0.45 -0.36 -0.55 8.53 7.91 1xr7A1 ASN 301 HA -0.24 0.01 0.41 -0.75 4.76 4.18 1xr7A1 ASN 301 HB2 -0.62 0.16 0.20 -0.04 2.88 2.57 1xr7A1 ASN 301 HB3 -1.12 -0.05 -0.02 -0.04 2.79 1.56 1xr7A1 ASN 301 HD21 0.01 0.39 0.14 -0.04 7.03 7.53 1xr7A1 ASN 301 HD22 -0.07 0.32 0.07 -0.04 7.74 8.02 1xr7A1 ILE 302 H -0.19 0.38 -0.24 -0.55 8.25 7.65 1xr7A1 ILE 302 HA -0.04 0.05 0.45 -0.75 4.18 3.89 1xr7A1 ILE 302 HB -0.00 0.13 0.15 -0.04 1.89 2.14 1xr7A1 ILE 302 HG12 0.01 0.32 0.07 -0.04 1.49 1.85 1xr7A1 ILE 302 HG13 0.14 -0.08 -0.09 -0.04 1.21 1.13 1xr7A1 ILE 302 HG23 0.28 -0.05 -0.09 -0.04 0.93 1.04 1xr7A1 ILE 302 HD13 0.17 -0.02 -0.14 -0.04 0.88 0.85 1xr7A1 ILE 303 H -0.34 0.59 -0.08 -0.55 8.25 7.88 1xr7A1 ILE 303 HA -0.51 -0.05 0.26 -0.75 4.18 3.13 1xr7A1 ILE 303 HB -0.33 0.12 0.12 -0.04 1.89 1.76 1xr7A1 ILE 303 HG12 -2.48 -0.06 -0.03 -0.04 1.49 -1.12 1xr7A1 ILE 303 HG13 -1.45 0.07 0.03 -0.04 1.21 -0.19 1xr7A1 ILE 303 HG23 -0.19 -0.01 -0.21 -0.04 0.93 0.48 1xr7A1 ILE 303 HD13 -0.76 -0.01 -0.15 -0.04 0.88 -0.08 1xr7A1 ILE 304 H -0.18 0.67 -0.17 -0.55 8.25 8.01 1xr7A1 ILE 304 HA -0.14 -0.02 0.21 -0.75 4.18 3.47 1xr7A1 ILE 304 HB -0.27 0.14 0.02 -0.04 1.89 1.75 1xr7A1 ILE 304 HG12 -0.10 0.17 0.03 -0.04 1.49 1.55 1xr7A1 ILE 304 HG13 -0.25 -0.00 -0.13 -0.04 1.21 0.79 1xr7A1 ILE 304 HG23 -0.81 -0.02 -0.21 -0.04 0.93 -0.15 1xr7A1 ILE 304 HD13 -0.08 -0.03 -0.14 -0.04 0.88 0.58 1xr7A1 ARG 305 H -0.13 0.42 -0.37 -0.55 8.46 7.82 1xr7A1 ARG 305 HA -0.12 0.02 0.40 -0.75 4.34 3.88 1xr7A1 ARG 305 HB2 -0.03 0.19 0.23 -0.04 1.90 2.24 1xr7A1 ARG 305 HB3 -0.02 -0.12 0.02 -0.04 1.80 1.64 1xr7A1 ARG 305 HG2 -0.04 -0.08 0.07 -0.04 1.67 1.57 1xr7A1 ARG 305 HG3 -0.08 0.10 0.09 -0.04 1.67 1.74 1xr7A1 ARG 305 HD2 -0.01 0.10 0.02 -0.04 3.22 3.30 1xr7A1 ARG 305 HD3 0.11 -0.12 0.14 -0.04 3.22 3.31 1xr7A1 THR 306 H 0.01 0.58 -0.10 -0.55 8.28 8.22 1xr7A1 THR 306 HA 0.04 0.01 0.23 -0.75 4.39 3.91 1xr7A1 THR 306 HB 0.16 -0.21 -0.21 -0.04 4.32 4.01 1xr7A1 THR 306 HG23 0.21 0.06 0.04 -0.04 1.22 1.49 1xr7A1 LEU 307 H 0.02 0.72 -0.15 -0.55 8.37 8.41 1xr7A1 LEU 307 HA 0.15 0.01 0.37 -0.75 4.35 4.13 1xr7A1 LEU 307 HB2 0.02 0.06 -0.00 -0.04 1.64 1.68 1xr7A1 LEU 307 HB3 0.07 0.07 -0.07 -0.04 1.64 1.68 1xr7A1 LEU 307 HG 0.04 0.21 -0.07 -0.04 1.64 1.78 1xr7A1 LEU 307 HD13 0.06 0.00 -0.18 -0.04 0.93 0.77 1xr7A1 LEU 307 HD23 0.28 -0.05 -0.27 -0.04 0.89 0.80 1xr7A1 VAL 308 H -0.05 0.57 -0.18 -0.55 8.24 8.04 1xr7A1 VAL 308 HA 0.07 -0.02 0.52 -0.75 4.13 3.94 1xr7A1 VAL 308 HB -0.13 0.18 0.11 -0.04 2.12 2.23 1xr7A1 VAL 308 HG13 -0.23 -0.03 -0.17 -0.04 0.97 0.50 1xr7A1 VAL 308 HG23 -0.09 0.01 -0.05 -0.04 0.95 0.78 1xr7A1 LEU 309 H -0.08 0.44 -0.23 -0.55 8.37 7.95 1xr7A1 LEU 309 HA -0.18 0.11 0.48 -0.75 4.35 4.00 1xr7A1 LEU 309 HB2 -0.16 0.14 0.19 -0.04 1.64 1.77 1xr7A1 LEU 309 HB3 -0.77 -0.10 -0.03 -0.04 1.64 0.70 1xr7A1 LEU 309 HG -0.33 -0.07 0.03 -0.04 1.64 1.23 1xr7A1 LEU 309 HD13 -0.14 0.01 -0.03 -0.04 0.93 0.72 1xr7A1 LEU 309 HD23 -0.06 0.00 -0.08 -0.04 0.89 0.71 1xr7A1 ASP 310 H 0.01 0.42 -0.21 -0.55 8.40 8.07 1xr7A1 ASP 310 HA 0.19 -0.04 0.36 -0.75 4.63 4.39 1xr7A1 ASP 310 HB2 0.11 0.12 0.13 -0.04 2.71 3.04 1xr7A1 ASP 310 HB3 0.10 -0.05 -0.01 -0.04 2.70 2.70 1xr7A1 ALA 311 H -0.00 0.31 -0.35 -0.55 8.40 7.81 1xr7A1 ALA 311 HA -0.14 0.06 0.50 -0.75 4.34 3.99 1xr7A1 ALA 311 HB3 -0.14 -0.00 -0.03 -0.04 1.41 1.19 1xr7A1 TYR 312 H 0.04 0.52 -0.19 -0.55 8.29 8.10 1xr7A1 TYR 312 HA -0.01 0.08 0.80 -0.75 4.56 4.68 1xr7A1 TYR 312 HB2 -0.09 0.14 0.05 -0.04 3.06 3.11 1xr7A1 TYR 312 HB3 0.00 -0.13 -0.07 -0.04 2.98 2.74 1xr7A1 TYR 312 HD2 0.00 0.05 -0.03 -0.04 7.15 7.13 1xr7A1 TYR 312 HE2 0.03 -0.01 -0.02 -0.04 6.85 6.81 1xr7A1 LYS 313 H 0.05 0.11 0.07 -0.55 8.42 8.09 1xr7A1 LYS 313 HA -0.05 0.29 1.02 -0.75 4.32 4.82 1xr7A1 LYS 313 HB2 -0.08 -0.03 0.07 -0.04 1.87 1.78 1xr7A1 LYS 313 HB3 -0.08 -0.03 0.20 -0.04 1.79 1.83 1xr7A1 LYS 313 HG2 0.03 0.06 -0.04 -0.04 1.46 1.46 1xr7A1 LYS 313 HG3 -0.00 0.04 -0.47 -0.04 1.46 0.99 1xr7A1 LYS 313 HD2 0.00 -0.05 -0.03 -0.04 1.69 1.57 1xr7A1 LYS 313 HD3 0.09 -0.07 -0.01 -0.04 1.68 1.65 1xr7A1 LYS 313 HE2 0.18 0.04 -0.01 -0.04 2.99 3.17 1xr7A1 LYS 313 HE3 0.02 0.09 -0.09 -0.04 2.99 2.97 1xr7A1 HIS 314 H 0.13 0.09 -0.17 -0.55 8.41 7.91 1xr7A1 HIS 314 HA 0.05 0.22 0.55 -0.75 4.63 4.70 1xr7A1 HIS 314 HB2 0.11 -0.05 0.08 -0.04 3.26 3.36 1xr7A1 HIS 314 HB3 0.09 0.00 0.20 -0.04 3.20 3.44 1xr7A1 HIS 314 HD2 0.04 0.01 0.08 -0.04 6.97 7.06 1xr7A1 HIS 314 HE1 0.04 -0.02 -0.02 -0.04 7.75 7.70 1xr7A1 ILE 315 H 0.03 0.19 -0.16 -0.55 8.25 7.76 1xr7A1 ILE 315 HA 0.06 0.08 0.43 -0.75 4.18 4.00 1xr7A1 ILE 315 HB -0.09 0.06 -0.01 -0.04 1.89 1.81 1xr7A1 ILE 315 HG12 0.01 -0.18 -0.31 -0.04 1.49 0.96 1xr7A1 ILE 315 HG13 -0.12 0.20 -0.17 -0.04 1.21 1.07 1xr7A1 ILE 315 HG23 -0.25 -0.02 -0.31 -0.04 0.93 0.31 1xr7A1 ILE 315 HD13 -0.50 0.00 -0.14 -0.04 0.88 0.20 1xr7A1 ASP 316 H 0.22 0.19 0.10 -0.55 8.40 8.37 1xr7A1 ASP 316 HA 0.03 0.16 0.86 -0.75 4.63 4.93 1xr7A1 ASP 316 HB2 0.09 0.09 0.02 -0.04 2.71 2.87 1xr7A1 ASP 316 HB3 0.11 -0.02 0.20 -0.04 2.70 2.95 1xr7A1 LEU 317 H -0.11 0.24 0.07 -0.55 8.37 8.03 1xr7A1 LEU 317 HA -0.12 0.10 0.30 -0.75 4.35 3.87 1xr7A1 LEU 317 HB2 -0.76 -0.01 0.07 -0.04 1.64 0.90 1xr7A1 LEU 317 HB3 -0.96 0.11 0.05 -0.04 1.64 0.80 1xr7A1 LEU 317 HG -0.18 -0.02 -0.05 -0.04 1.64 1.34 1xr7A1 LEU 317 HD13 -0.17 0.01 -0.05 -0.04 0.93 0.67 1xr7A1 LEU 317 HD23 -0.16 0.02 -0.04 -0.04 0.89 0.67 1xr7A1 ASP 318 H 0.01 0.01 -0.20 -0.55 8.40 7.67 1xr7A1 ASP 318 HA 0.22 0.17 0.53 -0.75 4.63 4.79 1xr7A1 ASP 318 HB2 0.06 -0.08 -0.00 -0.04 2.71 2.65 1xr7A1 ASP 318 HB3 0.07 0.06 -0.01 -0.04 2.70 2.78 1xr7A1 LYS 319 H 0.07 0.30 -0.33 -0.55 8.42 7.90 1xr7A1 LYS 319 HA -0.01 0.23 0.72 -0.75 4.32 4.52 1xr7A1 LYS 319 HB2 -0.10 0.06 0.13 -0.04 1.87 1.92 1xr7A1 LYS 319 HB3 -0.29 -0.13 0.21 -0.04 1.79 1.54 1xr7A1 LYS 319 HG2 -0.02 -0.09 -0.14 -0.04 1.46 1.17 1xr7A1 LYS 319 HG3 -0.11 -0.05 0.03 -0.04 1.46 1.28 1xr7A1 LYS 319 HD2 -0.13 -0.04 0.03 -0.04 1.69 1.51 1xr7A1 LYS 319 HD3 -0.05 0.14 -0.06 -0.04 1.68 1.67 1xr7A1 LYS 319 HE2 -0.04 -0.04 -0.02 -0.04 2.99 2.84 1xr7A1 LYS 319 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.89 1xr7A1 LEU 320 H 0.10 0.25 -0.32 -0.55 8.37 7.86 1xr7A1 LEU 320 HA 0.19 0.27 0.90 -0.75 4.35 4.96 1xr7A1 LEU 320 HB2 0.01 -0.13 0.10 -0.04 1.64 1.58 1xr7A1 LEU 320 HB3 -0.00 0.06 0.20 -0.04 1.64 1.85 1xr7A1 LEU 320 HG -0.19 -0.11 -0.06 -0.04 1.64 1.24 1xr7A1 LEU 320 HD13 -0.15 -0.00 -0.11 -0.04 0.93 0.62 1xr7A1 LEU 320 HD23 0.05 0.04 -0.16 -0.04 0.89 0.78 1xr7A1 LYS 321 H 0.07 0.50 0.19 -0.55 8.42 8.63 1xr7A1 LYS 321 HA 0.05 0.14 0.63 -0.75 4.32 4.38 1xr7A1 LYS 321 HB2 0.01 -0.09 0.16 -0.04 1.87 1.90 1xr7A1 LYS 321 HB3 0.01 0.01 -0.00 -0.04 1.79 1.76 1xr7A1 LYS 321 HG2 0.01 0.02 -0.11 -0.04 1.46 1.34 1xr7A1 LYS 321 HG3 -0.01 0.09 0.13 -0.04 1.46 1.62 1xr7A1 LYS 321 HD2 0.02 -0.02 0.04 -0.04 1.69 1.69 1xr7A1 LYS 321 HD3 0.05 0.03 -0.21 -0.04 1.68 1.51 1xr7A1 LYS 321 HE2 0.00 0.00 0.06 -0.04 2.99 3.01 1xr7A1 LYS 321 HE3 0.02 -0.02 0.04 -0.04 2.99 2.99 1xr7A1 ILE 322 H 0.04 0.29 0.23 -0.55 8.25 8.26 1xr7A1 ILE 322 HA 0.05 0.17 1.02 -0.75 4.18 4.68 1xr7A1 ILE 322 HB -0.03 0.04 0.07 -0.04 1.89 1.93 1xr7A1 ILE 322 HG12 -0.17 -0.07 -0.22 -0.04 1.49 0.99 1xr7A1 ILE 322 HG13 -0.01 -0.02 -0.79 -0.04 1.21 0.35 1xr7A1 ILE 322 HG23 -0.06 -0.01 -0.21 -0.04 0.93 0.60 1xr7A1 ILE 322 HD13 -0.11 -0.00 -0.07 -0.04 0.88 0.65 1xr7A1 ILE 323 H -0.02 0.67 0.25 -0.55 8.25 8.60 1xr7A1 ILE 323 HA 0.08 0.15 0.37 -0.75 4.18 4.03 1xr7A1 ILE 323 HB -0.19 -0.03 0.00 -0.04 1.89 1.63 1xr7A1 ILE 323 HG12 0.08 0.11 -0.42 -0.04 1.49 1.22 1xr7A1 ILE 323 HG13 -0.02 -0.02 -0.57 -0.04 1.21 0.55 1xr7A1 ILE 323 HG23 0.32 -0.02 -0.38 -0.04 0.93 0.81 1xr7A1 ILE 323 HD13 0.02 -0.01 -0.21 -0.04 0.88 0.64 1xr7A1 ALA 324 H 0.13 0.57 0.13 -0.55 8.40 8.69 1xr7A1 ALA 324 HA 0.26 0.23 1.09 -0.75 4.34 5.17 1xr7A1 ALA 324 HB3 0.06 0.05 0.01 -0.04 1.41 1.49 1xr7A1 TYR 325 H 0.39 0.81 0.17 -0.55 8.29 9.11 1xr7A1 TYR 325 HA 0.08 0.04 0.73 -0.75 4.56 4.66 1xr7A1 TYR 325 HB2 0.05 0.03 -0.04 -0.04 3.06 3.06 1xr7A1 TYR 325 HB3 -0.06 -0.06 0.20 -0.04 2.98 3.02 1xr7A1 TYR 325 HD2 -0.03 0.04 -0.30 -0.04 7.15 6.81 1xr7A1 TYR 325 HE2 -0.05 0.01 -0.02 -0.04 6.85 6.75 1xr7A1 GLY 326 H 0.02 0.23 -0.02 -0.55 8.43 8.11 1xr7A1 GLY 326 HA2 0.01 0.04 0.20 -0.51 4.01 3.75 1xr7A1 GLY 326 HA3 0.07 -0.05 0.56 -0.51 4.01 4.08 1xr7A1 ASP 327 H -0.13 0.08 0.20 -0.55 8.40 8.01 1xr7A1 ASP 327 HA -1.29 0.17 0.44 -0.75 4.63 3.20 1xr7A1 ASP 327 HB2 -0.51 -0.01 0.12 -0.04 2.71 2.27 1xr7A1 ASP 327 HB3 -0.39 -0.06 0.10 -0.04 2.70 2.31 1xr7A1 ASP 328 H 0.03 0.34 -0.17 -0.55 8.40 8.05 1xr7A1 ASP 328 HA 0.16 0.08 0.58 -0.75 4.63 4.70 1xr7A1 ASP 328 HB2 0.03 -0.03 0.17 -0.04 2.71 2.84 1xr7A1 ASP 328 HB3 0.13 -0.02 0.17 -0.04 2.70 2.94 1xr7A1 VAL 329 H 0.22 0.26 0.29 -0.55 8.24 8.45 1xr7A1 VAL 329 HA 0.22 0.24 0.97 -0.75 4.13 4.81 1xr7A1 VAL 329 HB 0.12 0.03 -0.31 -0.04 2.12 1.92 1xr7A1 VAL 329 HG13 0.19 -0.01 -0.05 -0.04 0.97 1.07 1xr7A1 VAL 329 HG23 0.07 0.01 -0.26 -0.04 0.95 0.73 1xr7A1 ILE 330 H -0.16 0.65 0.33 -0.55 8.25 8.52 1xr7A1 ILE 330 HA -0.19 0.24 0.85 -0.75 4.18 4.33 1xr7A1 ILE 330 HB -0.35 -0.03 -0.01 -0.04 1.89 1.46 1xr7A1 ILE 330 HG12 -0.34 0.06 -0.05 -0.04 1.49 1.12 1xr7A1 ILE 330 HG13 -0.33 0.06 0.07 -0.04 1.21 0.97 1xr7A1 ILE 330 HG23 -0.75 0.01 -0.05 -0.04 0.93 0.09 1xr7A1 ILE 330 HD13 -0.36 -0.02 -0.17 -0.04 0.88 0.30 1xr7A1 PHE 331 H -0.50 0.57 0.34 -0.55 8.34 8.20 1xr7A1 PHE 331 HA -0.15 0.20 0.76 -0.75 4.62 4.68 1xr7A1 PHE 331 HB2 -0.11 0.16 0.09 -0.04 3.15 3.25 1xr7A1 PHE 331 HB3 -0.13 -0.05 -0.11 -0.04 3.06 2.73 1xr7A1 PHE 331 HD2 -0.18 0.01 -0.37 -0.04 7.28 6.70 1xr7A1 PHE 331 HE2 -0.51 -0.05 -0.24 -0.04 7.38 6.54 1xr7A1 PHE 331 HZ -0.43 -0.06 -0.22 -0.04 7.32 6.57 1xr7A1 SER 332 H 0.09 0.65 0.36 -0.55 8.46 9.01 1xr7A1 SER 332 HA -0.14 0.20 0.81 -0.75 4.49 4.61 1xr7A1 SER 332 HB2 -0.10 0.08 -0.10 -0.04 3.95 3.79 1xr7A1 SER 332 HB3 -0.14 -0.07 -0.20 -0.04 3.93 3.49 1xr7A1 TYR 333 H -0.01 0.30 0.23 -0.55 8.29 8.26 1xr7A1 TYR 333 HA -0.11 0.46 0.82 -0.75 4.56 4.98 1xr7A1 TYR 333 HB2 -0.11 0.00 -0.11 -0.04 3.06 2.80 1xr7A1 TYR 333 HB3 -0.23 0.12 0.04 -0.04 2.98 2.87 1xr7A1 TYR 333 HD2 -0.46 0.19 -0.17 -0.04 7.15 6.67 1xr7A1 TYR 333 HE2 -0.65 0.14 -0.03 -0.04 6.85 6.27 1xr7A1 LYS 334 H -1.19 0.16 0.18 -0.55 8.42 7.02 1xr7A1 LYS 334 HA -0.22 0.05 0.46 -0.75 4.32 3.85 1xr7A1 LYS 334 HB2 -0.19 -0.01 0.12 -0.04 1.87 1.75 1xr7A1 LYS 334 HB3 -0.34 0.08 0.17 -0.04 1.79 1.66 1xr7A1 LYS 334 HG2 -1.33 -0.02 0.12 -0.04 1.46 0.19 1xr7A1 LYS 334 HG3 -0.42 -0.01 -0.08 -0.04 1.46 0.90 1xr7A1 LYS 334 HD2 -0.10 0.01 0.01 -0.04 1.69 1.57 1xr7A1 LYS 334 HD3 -0.22 0.02 0.04 -0.04 1.68 1.48 1xr7A1 LYS 334 HE2 -0.06 -0.02 0.03 -0.04 2.99 2.89 1xr7A1 LYS 334 HE3 0.21 -0.01 -0.02 -0.04 2.99 3.13 1xr7A1 TYR 335 H -0.67 0.12 -0.22 -0.55 8.29 6.97 1xr7A1 TYR 335 HA -0.07 0.11 0.54 -0.75 4.56 4.39 1xr7A1 TYR 335 HB2 -0.03 -0.09 0.16 -0.04 3.06 3.06 1xr7A1 TYR 335 HB3 -0.08 0.08 -0.01 -0.04 2.98 2.93 1xr7A1 TYR 335 HD2 -0.06 0.11 -0.21 -0.04 7.15 6.95 1xr7A1 TYR 335 HE2 -0.01 0.02 -0.06 -0.04 6.85 6.75 1xr7A1 LYS 336 H 0.21 0.11 0.09 -0.55 8.42 8.28 1xr7A1 LYS 336 HA 0.03 0.05 0.29 -0.75 4.32 3.94 1xr7A1 LYS 336 HB2 0.05 0.02 0.08 -0.04 1.87 1.97 1xr7A1 LYS 336 HB3 0.09 -0.02 0.09 -0.04 1.79 1.90 1xr7A1 LYS 336 HG2 0.02 0.09 -0.02 -0.04 1.46 1.51 1xr7A1 LYS 336 HG3 0.02 -0.00 -0.01 -0.04 1.46 1.42 1xr7A1 LYS 336 HD2 0.05 -0.02 -0.11 -0.04 1.69 1.58 1xr7A1 LYS 336 HD3 0.08 -0.05 -0.49 -0.04 1.68 1.18 1xr7A1 LYS 336 HE2 0.04 0.17 -0.19 -0.04 2.99 2.97 1xr7A1 LYS 336 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.91 1xr7A1 LEU 337 H -0.01 0.19 0.17 -0.55 8.37 8.17 1xr7A1 LEU 337 HA -0.06 0.17 0.78 -0.75 4.35 4.47 1xr7A1 LEU 337 HB2 -0.07 0.03 -0.01 -0.04 1.64 1.55 1xr7A1 LEU 337 HB3 0.00 -0.00 -0.15 -0.04 1.64 1.45 1xr7A1 LEU 337 HG -0.74 0.00 -0.05 -0.04 1.64 0.81 1xr7A1 LEU 337 HD13 -0.50 0.03 -0.25 -0.04 0.93 0.17 1xr7A1 LEU 337 HD23 -0.41 0.01 -0.11 -0.04 0.89 0.34 1xr7A1 ASP 338 H 0.32 0.21 0.07 -0.55 8.40 8.46 1xr7A1 ASP 338 HA 0.07 0.14 0.70 -0.75 4.63 4.79 1xr7A1 ASP 338 HB2 0.12 0.11 0.06 -0.04 2.71 2.97 1xr7A1 ASP 338 HB3 0.12 0.00 0.19 -0.04 2.70 2.96 1xr7A1 MET 339 H 0.03 0.27 0.11 -0.55 8.47 8.34 1xr7A1 MET 339 HA 0.12 0.11 0.27 -0.75 4.52 4.26 1xr7A1 MET 339 HB2 0.15 -0.01 0.04 -0.04 2.15 2.29 1xr7A1 MET 339 HB3 0.28 0.05 -0.03 -0.04 2.03 2.29 1xr7A1 MET 339 HG2 0.00 0.01 -0.09 -0.04 2.63 2.51 1xr7A1 MET 339 HG3 0.01 0.06 0.02 -0.04 2.56 2.61 1xr7A1 MET 339 HE3 0.09 -0.03 0.08 -0.04 2.10 2.20 1xr7A1 GLU 340 H -0.21 0.09 -0.15 -0.55 8.60 7.79 1xr7A1 GLU 340 HA -1.18 0.14 0.50 -0.75 4.29 3.00 1xr7A1 GLU 340 HB2 -0.13 0.00 0.11 -0.04 2.09 2.04 1xr7A1 GLU 340 HB3 -0.11 -0.01 0.03 -0.04 1.99 1.86 1xr7A1 GLU 340 HG2 -0.09 0.03 -0.15 -0.04 2.34 2.08 1xr7A1 GLU 340 HG3 -0.14 0.03 0.06 -0.04 2.34 2.26 1xr7A1 ALA 341 H -0.09 0.05 -0.28 -0.55 8.40 7.54 1xr7A1 ALA 341 HA -0.10 0.07 0.41 -0.75 4.34 3.96 1xr7A1 ALA 341 HB3 -0.09 0.05 0.09 -0.04 1.41 1.41 1xr7A1 ILE 342 H 0.00 0.32 -0.24 -0.55 8.25 7.78 1xr7A1 ILE 342 HA 0.03 0.14 0.34 -0.75 4.18 3.93 1xr7A1 ILE 342 HB 0.22 0.03 -0.00 -0.04 1.89 2.10 1xr7A1 ILE 342 HG12 0.17 0.03 -0.10 -0.04 1.49 1.55 1xr7A1 ILE 342 HG13 0.22 -0.02 -0.06 -0.04 1.21 1.31 1xr7A1 ILE 342 HG23 0.18 -0.00 -0.31 -0.04 0.93 0.75 1xr7A1 ILE 342 HD13 0.20 -0.02 -0.23 -0.04 0.88 0.79 1xr7A1 ALA 343 H -0.21 0.45 -0.23 -0.55 8.40 7.86 1xr7A1 ALA 343 HA -0.34 0.02 0.32 -0.75 4.34 3.59 1xr7A1 ALA 343 HB3 -0.43 0.03 0.03 -0.04 1.41 1.00 1xr7A1 LYS 344 H -0.14 0.46 -0.23 -0.55 8.42 7.95 1xr7A1 LYS 344 HA -0.05 0.03 0.44 -0.75 4.32 3.98 1xr7A1 LYS 344 HB2 -0.09 0.16 0.16 -0.04 1.87 2.07 1xr7A1 LYS 344 HB3 -0.05 0.00 -0.04 -0.04 1.79 1.66 1xr7A1 LYS 344 HG2 -0.04 -0.03 0.02 -0.04 1.46 1.37 1xr7A1 LYS 344 HG3 -0.03 -0.03 0.08 -0.04 1.46 1.44 1xr7A1 LYS 344 HD2 -0.05 -0.02 0.00 -0.04 1.69 1.59 1xr7A1 LYS 344 HD3 -0.07 0.02 0.01 -0.04 1.68 1.60 1xr7A1 LYS 344 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.94 1xr7A1 LYS 344 HE3 0.01 0.01 0.02 -0.04 2.99 2.98 1xr7A1 GLU 345 H -0.03 0.35 -0.36 -0.55 8.60 8.02 1xr7A1 GLU 345 HA -0.01 0.01 0.38 -0.75 4.29 3.92 1xr7A1 GLU 345 HB2 0.07 0.20 0.06 -0.04 2.09 2.38 1xr7A1 GLU 345 HB3 0.12 -0.10 0.09 -0.04 1.99 2.07 1xr7A1 GLU 345 HG2 -0.02 0.22 0.09 -0.04 2.34 2.58 1xr7A1 GLU 345 HG3 0.02 0.04 -0.02 -0.04 2.34 2.34 1xr7A1 GLY 346 H 0.02 0.45 -0.61 -0.55 8.43 7.75 1xr7A1 GLY 346 HA2 0.32 0.01 0.51 -0.51 4.01 4.34 1xr7A1 GLY 346 HA3 0.10 0.09 0.23 -0.51 4.01 3.93 1xr7A1 GLN 347 H 0.02 0.40 -0.07 -0.55 8.47 8.28 1xr7A1 GLN 347 HA 0.05 0.20 0.33 -0.75 4.36 4.18 1xr7A1 GLN 347 HB2 -0.02 0.03 0.14 -0.04 2.15 2.26 1xr7A1 GLN 347 HB3 -0.00 -0.03 0.04 -0.04 2.02 1.98 1xr7A1 GLN 347 HG2 0.01 -0.00 0.10 -0.04 2.40 2.47 1xr7A1 GLN 347 HG3 -0.00 0.07 0.21 -0.04 2.39 2.62 1xr7A1 GLN 347 HE21 -0.00 -0.04 0.02 -0.04 6.97 6.91 1xr7A1 GLN 347 HE22 0.00 0.00 0.03 -0.04 7.69 7.68 1xr7A1 LYS 348 H -0.10 0.19 -0.25 -0.55 8.42 7.71 1xr7A1 LYS 348 HA -0.11 0.09 0.39 -0.75 4.32 3.93 1xr7A1 LYS 348 HB2 -0.29 -0.00 0.07 -0.04 1.87 1.61 1xr7A1 LYS 348 HB3 -0.17 -0.02 0.08 -0.04 1.79 1.63 1xr7A1 LYS 348 HG2 -0.26 0.04 0.01 -0.04 1.46 1.21 1xr7A1 LYS 348 HG3 -0.91 0.03 -0.10 -0.04 1.46 0.44 1xr7A1 LYS 348 HD2 -0.72 -0.05 -0.05 -0.04 1.69 0.84 1xr7A1 LYS 348 HD3 -0.28 -0.03 -0.00 -0.04 1.68 1.32 1xr7A1 LYS 348 HE2 -0.10 -0.07 0.01 -0.04 2.99 2.79 1xr7A1 LYS 348 HE3 -0.12 -0.01 0.01 -0.04 2.99 2.83 1xr7A1 TYR 349 H -0.00 0.32 -0.34 -0.55 8.29 7.71 1xr7A1 TYR 349 HA -0.05 0.10 0.76 -0.75 4.56 4.61 1xr7A1 TYR 349 HB2 0.31 0.11 0.08 -0.04 3.06 3.52 1xr7A1 TYR 349 HB3 0.37 -0.09 0.09 -0.04 2.98 3.30 1xr7A1 TYR 349 HD2 -0.00 0.03 0.02 -0.04 7.15 7.17 1xr7A1 TYR 349 HE2 -0.00 0.02 -0.05 -0.04 6.85 6.78 1xr7A1 GLY 350 H 0.12 0.35 -0.19 -0.55 8.43 8.17 1xr7A1 GLY 350 HA2 0.10 0.05 0.30 -0.51 4.01 3.94 1xr7A1 GLY 350 HA3 0.15 0.08 0.70 -0.51 4.01 4.43 1xr7A1 LEU 351 H 0.23 0.29 -0.06 -0.55 8.37 8.28 1xr7A1 LEU 351 HA 0.15 0.18 0.77 -0.75 4.35 4.69 1xr7A1 LEU 351 HB2 0.22 -0.02 0.04 -0.04 1.64 1.83 1xr7A1 LEU 351 HB3 0.24 -0.03 -0.14 -0.04 1.64 1.67 1xr7A1 LEU 351 HG 0.12 -0.05 -0.08 -0.04 1.64 1.58 1xr7A1 LEU 351 HD13 -0.05 0.04 -0.16 -0.04 0.93 0.72 1xr7A1 LEU 351 HD23 0.34 -0.02 -0.12 -0.04 0.89 1.06 1xr7A1 THR 352 H 0.16 0.24 0.09 -0.55 8.28 8.21 1xr7A1 THR 352 HA 0.05 0.16 0.82 -0.75 4.39 4.67 1xr7A1 THR 352 HB 0.09 -0.05 0.19 -0.04 4.32 4.51 1xr7A1 THR 352 HG23 0.04 -0.01 -0.12 -0.04 1.22 1.09 1xr7A1 ILE 353 H -0.02 0.27 0.06 -0.55 8.25 8.01 1xr7A1 ILE 353 HA -0.16 0.31 1.05 -0.75 4.18 4.62 1xr7A1 ILE 353 HB -0.27 0.01 0.08 -0.04 1.89 1.67 1xr7A1 ILE 353 HG12 -0.84 0.04 -0.20 -0.04 1.49 0.45 1xr7A1 ILE 353 HG13 -0.12 -0.13 -0.58 -0.04 1.21 0.34 1xr7A1 ILE 353 HG23 -0.89 0.01 -0.19 -0.04 0.93 -0.18 1xr7A1 ILE 353 HD13 -0.33 0.01 -0.13 -0.04 0.88 0.39 1xr7A1 THR 354 H -0.04 0.46 0.19 -0.55 8.28 8.34 1xr7A1 THR 354 HA -0.01 0.18 0.79 -0.75 4.39 4.59 1xr7A1 THR 354 HB -0.11 0.12 0.05 -0.04 4.32 4.34 1xr7A1 THR 354 HG23 -0.01 -0.01 -0.19 -0.04 1.22 0.97 1xr7A1 PRO 355 HA -0.51 0.02 0.52 -0.51 4.44 3.96 1xr7A1 PRO 355 HB2 -0.31 0.03 -0.25 -0.04 2.28 1.71 1xr7A1 PRO 355 HB3 -0.52 0.06 -0.11 -0.04 2.02 1.41 1xr7A1 PRO 355 HG2 -0.44 0.15 -0.55 -0.04 2.03 1.15 1xr7A1 PRO 355 HG3 -1.68 -0.09 -0.27 -0.04 2.03 -0.05 1xr7A1 PRO 355 HD2 -0.29 0.20 0.06 -0.04 3.68 3.61 1xr7A1 PRO 355 HD3 -0.51 0.13 0.10 -0.04 3.65 3.34 1xr7A1 ALA 356 H -0.03 0.17 0.19 -0.55 8.40 8.19 1xr7A1 ALA 356 HA 0.02 -0.03 0.32 -0.75 4.34 3.90 1xr7A1 ALA 356 HB3 0.02 0.04 -0.02 -0.04 1.41 1.41 1xr7A1 ASP 357 H 0.01 0.08 0.12 -0.55 8.40 8.06 1xr7A1 ASP 357 HA -0.01 -0.01 0.31 -0.75 4.63 4.16 1xr7A1 ASP 357 HB2 -0.02 0.15 0.01 -0.04 2.71 2.81 1xr7A1 ASP 357 HB3 -0.02 0.01 0.10 -0.04 2.70 2.74 1xr7A1 LYS 358 H -0.03 0.05 -0.10 -0.55 8.42 7.79 1xr7A1 LYS 358 HA -0.04 0.06 0.21 -0.75 4.32 3.79 1xr7A1 LYS 358 HB2 -0.02 0.06 -0.22 -0.04 1.87 1.64 1xr7A1 LYS 358 HB3 -0.03 0.01 0.15 -0.04 1.79 1.88 1xr7A1 LYS 358 HG2 -0.02 0.04 0.01 -0.04 1.46 1.45 1xr7A1 LYS 358 HG3 -0.02 -0.09 -0.05 -0.04 1.46 1.26 1xr7A1 LYS 358 HD2 -0.02 0.01 -0.06 -0.04 1.69 1.58 1xr7A1 LYS 358 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 1xr7A1 LYS 358 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 1xr7A1 LYS 358 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87 1xr7A1 SER 359 H -0.08 0.18 -0.63 -0.55 8.46 7.38 1xr7A1 SER 359 HA -0.05 0.06 0.44 -0.75 4.49 4.19 1xr7A1 SER 359 HB2 -0.06 0.22 0.00 -0.04 3.95 4.07 1xr7A1 SER 359 HB3 -0.13 -0.06 -0.11 -0.04 3.93 3.59 1xr7A1 SER 360 H -0.05 0.07 0.16 -0.55 8.46 8.09 1xr7A1 SER 360 HA -0.06 0.17 0.59 -0.75 4.49 4.43 1xr7A1 SER 360 HB2 -0.03 -0.06 0.15 -0.04 3.95 3.97 1xr7A1 SER 360 HB3 -0.02 -0.01 -0.01 -0.04 3.93 3.85 1xr7A1 GLU 361 H -0.06 0.07 0.07 -0.55 8.60 8.13 1xr7A1 GLU 361 HA -0.03 0.21 0.85 -0.75 4.29 4.56 1xr7A1 GLU 361 HB2 0.04 0.02 0.01 -0.04 2.09 2.12 1xr7A1 GLU 361 HB3 0.00 0.02 -0.10 -0.04 1.99 1.87 1xr7A1 GLU 361 HG2 -0.00 -0.03 -0.30 -0.04 2.34 1.97 1xr7A1 GLU 361 HG3 0.02 0.04 -0.13 -0.04 2.34 2.22 1xr7A1 PHE 362 H 0.18 0.16 0.10 -0.55 8.34 8.22 1xr7A1 PHE 362 HA 0.02 0.11 0.72 -0.75 4.62 4.72 1xr7A1 PHE 362 HB2 0.02 -0.01 0.20 -0.04 3.15 3.32 1xr7A1 PHE 362 HB3 0.04 -0.10 0.03 -0.04 3.06 2.99 1xr7A1 PHE 362 HD2 0.05 0.01 -0.02 -0.04 7.28 7.29 1xr7A1 PHE 362 HE2 0.07 0.08 -0.14 -0.04 7.38 7.35 1xr7A1 PHE 362 HZ -0.11 0.13 -0.49 -0.04 7.32 6.81 1xr7A1 LYS 363 H 0.05 0.27 0.18 -0.55 8.42 8.36 1xr7A1 LYS 363 HA 0.06 0.13 0.88 -0.75 4.32 4.63 1xr7A1 LYS 363 HB2 0.01 0.01 0.09 -0.04 1.87 1.94 1xr7A1 LYS 363 HB3 0.02 -0.04 -0.09 -0.04 1.79 1.63 1xr7A1 LYS 363 HG2 -0.01 0.02 0.07 -0.04 1.46 1.50 1xr7A1 LYS 363 HG3 -0.01 0.12 -0.15 -0.04 1.46 1.38 1xr7A1 LYS 363 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.60 1xr7A1 LYS 363 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.60 1xr7A1 LYS 363 HE2 -0.01 0.06 -0.01 -0.04 2.99 2.99 1xr7A1 LYS 363 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.91 1xr7A1 GLU 364 H 0.01 0.08 0.16 -0.55 8.60 8.31 1xr7A1 GLU 364 HA -0.02 0.05 0.50 -0.75 4.29 4.07 1xr7A1 GLU 364 HB2 -0.01 -0.05 0.15 -0.04 2.09 2.14 1xr7A1 GLU 364 HB3 -0.03 0.10 -0.00 -0.04 1.99 2.01 1xr7A1 GLU 364 HG2 -0.02 0.05 0.10 -0.04 2.34 2.43 1xr7A1 GLU 364 HG3 0.01 -0.06 0.08 -0.04 2.34 2.32 1xr7A1 LEU 365 H -0.10 0.25 0.32 -0.55 8.37 8.29 1xr7A1 LEU 365 HA -0.08 0.12 0.92 -0.75 4.35 4.55 1xr7A1 LEU 365 HB2 -0.19 0.21 0.10 -0.04 1.64 1.71 1xr7A1 LEU 365 HB3 -0.17 0.01 0.01 -0.04 1.64 1.45 1xr7A1 LEU 365 HG -0.06 0.10 -0.11 -0.04 1.64 1.53 1xr7A1 LEU 365 HD13 -0.13 -0.02 0.06 -0.04 0.93 0.81 1xr7A1 LEU 365 HD23 -0.05 0.00 -0.09 -0.04 0.89 0.70 1xr7A1 ASP 366 H -0.11 0.10 0.19 -0.55 8.40 8.04 1xr7A1 ASP 366 HA -0.28 0.25 0.51 -0.75 4.63 4.36 1xr7A1 ASP 366 HB2 -0.06 -0.07 0.23 -0.04 2.71 2.77 1xr7A1 ASP 366 HB3 -0.09 0.16 0.15 -0.04 2.70 2.87 1xr7A1 TYR 367 H -0.10 0.23 0.14 -0.55 8.29 8.01 1xr7A1 TYR 367 HA -0.28 0.12 0.51 -0.75 4.56 4.17 1xr7A1 TYR 367 HB2 -0.10 -0.01 0.08 -0.04 3.06 2.99 1xr7A1 TYR 367 HB3 -0.11 0.07 0.05 -0.04 2.98 2.95 1xr7A1 TYR 367 HD2 -0.72 -0.01 -0.01 -0.04 7.15 6.37 1xr7A1 TYR 367 HE2 -0.50 0.06 -0.09 -0.04 6.85 6.28 1xr7A1 GLY 368 H 0.02 -0.04 -0.30 -0.55 8.43 7.57 1xr7A1 GLY 368 HA2 0.09 0.20 0.57 -0.51 4.01 4.36 1xr7A1 GLY 368 HA3 0.04 -0.03 0.29 -0.51 4.01 3.80 1xr7A1 ASN 369 H -0.01 0.10 -0.14 -0.55 8.53 7.93 1xr7A1 ASN 369 HA 0.05 0.24 0.84 -0.75 4.76 5.13 1xr7A1 ASN 369 HB2 0.00 0.01 0.11 -0.04 2.88 2.96 1xr7A1 ASN 369 HB3 0.01 0.00 -0.12 -0.04 2.79 2.64 1xr7A1 ASN 369 HD21 -0.03 0.12 0.06 -0.04 7.03 7.14 1xr7A1 ASN 369 HD22 -0.01 0.00 -0.01 -0.04 7.74 7.68 1xr7A1 VAL 370 H -0.02 0.16 0.06 -0.55 8.24 7.88 1xr7A1 VAL 370 HA -0.03 0.02 0.54 -0.75 4.13 3.91 1xr7A1 VAL 370 HB -0.25 0.05 -0.01 -0.04 2.12 1.87 1xr7A1 VAL 370 HG13 -0.35 -0.01 -0.13 -0.04 0.97 0.44 1xr7A1 VAL 370 HG23 -0.18 0.02 -0.14 -0.04 0.95 0.61 1xr7A1 THR 371 H 0.08 0.10 0.13 -0.55 8.28 8.04 1xr7A1 THR 371 HA 0.31 0.48 0.80 -0.75 4.39 5.22 1xr7A1 THR 371 HB 0.09 -0.12 -0.03 -0.04 4.32 4.23 1xr7A1 THR 371 HG23 0.07 -0.02 -0.38 -0.04 1.22 0.85 1xr7A1 PHE 372 H 0.41 0.71 0.11 -0.55 8.34 9.02 1xr7A1 PHE 372 HA 0.15 -0.00 0.44 -0.75 4.62 4.46 1xr7A1 PHE 372 HB2 0.19 0.10 -0.24 -0.04 3.15 3.16 1xr7A1 PHE 372 HB3 0.22 0.06 -0.08 -0.04 3.06 3.22 1xr7A1 PHE 372 HD2 -0.03 0.01 -0.14 -0.04 7.28 7.08 1xr7A1 PHE 372 HE2 0.25 0.03 -0.26 -0.04 7.38 7.36 1xr7A1 PHE 372 HZ 0.23 -0.06 -0.38 -0.04 7.32 7.06 1xr7A1 LEU 373 H -0.23 0.14 0.06 -0.55 8.37 7.79 1xr7A1 LEU 373 HA -0.23 0.01 0.32 -0.75 4.35 3.70 1xr7A1 LEU 373 HB2 -0.05 0.18 0.21 -0.04 1.64 1.94 1xr7A1 LEU 373 HB3 -0.25 -0.00 0.17 -0.04 1.64 1.51 1xr7A1 LEU 373 HG -1.12 -0.04 -0.35 -0.04 1.64 0.09 1xr7A1 LEU 373 HD13 -0.01 0.02 -0.08 -0.04 0.93 0.81 1xr7A1 LEU 373 HD23 -0.60 -0.02 0.01 -0.04 0.89 0.24 1xr7A1 LYS 374 H -0.02 0.03 -0.19 -0.55 8.42 7.68 1xr7A1 LYS 374 HA -0.08 -0.04 0.21 -0.75 4.32 3.66 1xr7A1 LYS 374 HB2 -0.25 0.24 0.07 -0.04 1.87 1.88 1xr7A1 LYS 374 HB3 -0.37 -0.04 0.15 -0.04 1.79 1.49 1xr7A1 LYS 374 HG2 -0.11 -0.03 -0.02 -0.04 1.46 1.26 1xr7A1 LYS 374 HG3 -0.10 -0.11 -0.30 -0.04 1.46 0.91 1xr7A1 LYS 374 HD2 -0.21 -0.00 -0.03 -0.04 1.69 1.42 1xr7A1 LYS 374 HD3 -0.08 -0.03 -0.04 -0.04 1.68 1.49 1xr7A1 LYS 374 HE2 -0.05 -0.05 -0.10 -0.04 2.99 2.75 1xr7A1 LYS 374 HE3 0.05 0.13 -0.11 -0.04 2.99 3.02 1xr7A1 ARG 375 H 0.09 0.30 -0.76 -0.55 8.46 7.54 1xr7A1 ARG 375 HA -0.10 0.35 0.63 -0.75 4.34 4.46 1xr7A1 ARG 375 HB2 0.12 0.11 0.03 -0.04 1.90 2.13 1xr7A1 ARG 375 HB3 -0.22 -0.12 -0.10 -0.04 1.80 1.32 1xr7A1 ARG 375 HG2 -0.10 -0.07 -0.35 -0.04 1.67 1.11 1xr7A1 ARG 375 HG3 -0.07 0.11 -0.15 -0.04 1.67 1.52 1xr7A1 ARG 375 HD2 -0.59 0.03 -0.00 -0.04 3.22 2.62 1xr7A1 ARG 375 HD3 -0.79 -0.05 -0.12 -0.04 3.22 2.22 1xr7A1 GLY 376 H -0.00 0.43 0.28 -0.55 8.43 8.59 1xr7A1 GLY 376 HA2 0.31 0.35 0.81 -0.51 4.01 4.97 1xr7A1 GLY 376 HA3 0.14 -0.00 0.34 -0.51 4.01 3.98 1xr7A1 PHE 377 H 0.39 0.29 0.14 -0.55 8.34 8.61 1xr7A1 PHE 377 HA 0.37 0.26 0.88 -0.75 4.62 5.37 1xr7A1 PHE 377 HB2 0.19 0.25 0.19 -0.04 3.15 3.73 1xr7A1 PHE 377 HB3 0.11 -0.05 -0.08 -0.04 3.06 3.00 1xr7A1 PHE 377 HD2 -0.01 0.08 -0.14 -0.04 7.28 7.16 1xr7A1 PHE 377 HE2 -0.45 -0.03 -0.22 -0.04 7.38 6.63 1xr7A1 PHE 377 HZ -0.62 -0.06 -0.19 -0.04 7.32 6.41 1xr7A1 ARG 378 H 0.25 0.46 0.14 -0.55 8.46 8.76 1xr7A1 ARG 378 HA 0.16 0.09 0.91 -0.75 4.34 4.74 1xr7A1 ARG 378 HB2 0.07 -0.02 -0.23 -0.04 1.90 1.68 1xr7A1 ARG 378 HB3 0.08 0.02 0.03 -0.04 1.80 1.89 1xr7A1 ARG 378 HG2 0.09 0.14 -0.09 -0.04 1.67 1.77 1xr7A1 ARG 378 HG3 0.05 -0.05 0.01 -0.04 1.67 1.64 1xr7A1 ARG 378 HD2 -0.10 0.02 -0.09 -0.04 3.22 3.01 1xr7A1 ARG 378 HD3 -0.02 -0.06 -0.06 -0.04 3.22 3.04 1xr7A1 GLN 379 H 0.13 0.09 0.11 -0.55 8.47 8.25 1xr7A1 GLN 379 HA 0.17 0.13 0.46 -0.75 4.36 4.37 1xr7A1 GLN 379 HB2 0.09 -0.08 0.08 -0.04 2.15 2.20 1xr7A1 GLN 379 HB3 0.09 0.08 0.07 -0.04 2.02 2.23 1xr7A1 GLN 379 HG2 0.08 0.18 0.03 -0.04 2.40 2.65 1xr7A1 GLN 379 HG3 0.09 -0.10 0.04 -0.04 2.39 2.38 1xr7A1 GLN 379 HE21 0.04 -0.07 -0.01 -0.04 6.97 6.90 1xr7A1 GLN 379 HE22 0.04 0.03 -0.01 -0.04 7.69 7.71 1xr7A1 ASP 380 H 0.20 0.56 0.26 -0.55 8.40 8.87 1xr7A1 ASP 380 HA 0.50 0.03 0.47 -0.75 4.63 4.88 1xr7A1 ASP 380 HB2 0.42 0.14 0.12 -0.04 2.71 3.34 1xr7A1 ASP 380 HB3 0.22 0.26 0.06 -0.04 2.70 3.21 1xr7A1 ASP 381 H 0.30 0.08 0.12 -0.55 8.40 8.36 1xr7A1 ASP 381 HA 0.09 0.14 0.32 -0.75 4.63 4.43 1xr7A1 ASP 381 HB2 0.13 -0.02 0.05 -0.04 2.71 2.83 1xr7A1 ASP 381 HB3 0.09 0.03 0.08 -0.04 2.70 2.86 1xr7A1 LYS 382 H 0.16 0.01 -0.02 -0.55 8.42 8.01 1xr7A1 LYS 382 HA -0.13 0.15 0.48 -0.75 4.32 4.07 1xr7A1 LYS 382 HB2 -0.27 -0.02 0.07 -0.04 1.87 1.61 1xr7A1 LYS 382 HB3 -0.48 0.04 0.02 -0.04 1.79 1.32 1xr7A1 LYS 382 HG2 0.15 -0.08 0.06 -0.04 1.46 1.54 1xr7A1 LYS 382 HG3 0.09 0.03 0.02 -0.04 1.46 1.56 1xr7A1 LYS 382 HD2 -0.06 0.04 -0.00 -0.04 1.69 1.62 1xr7A1 LYS 382 HD3 0.01 0.01 -0.13 -0.04 1.68 1.53 1xr7A1 LYS 382 HE2 0.04 0.02 -0.02 -0.04 2.99 2.98 1xr7A1 LYS 382 HE3 0.10 -0.03 -0.01 -0.04 2.99 3.01 1xr7A1 TYR 383 H 0.05 0.04 -0.15 -0.55 8.29 7.68 1xr7A1 TYR 383 HA -0.43 0.18 0.84 -0.75 4.56 4.41 1xr7A1 TYR 383 HB2 -0.46 0.00 0.20 -0.04 3.06 2.77 1xr7A1 TYR 383 HB3 -1.42 -0.01 0.07 -0.04 2.98 1.59 1xr7A1 TYR 383 HD2 -0.22 -0.01 0.01 -0.04 7.15 6.88 1xr7A1 TYR 383 HE2 -0.37 0.01 -0.02 -0.04 6.85 6.43 1xr7A1 LYS 384 H -0.16 0.23 0.01 -0.55 8.42 7.95 1xr7A1 LYS 384 HA 0.00 0.21 0.20 -0.75 4.32 3.97 1xr7A1 LYS 384 HB2 0.04 -0.00 0.08 -0.04 1.87 1.94 1xr7A1 LYS 384 HB3 0.01 0.08 0.04 -0.04 1.79 1.87 1xr7A1 LYS 384 HG2 0.05 0.02 0.02 -0.04 1.46 1.50 1xr7A1 LYS 384 HG3 0.10 -0.11 -0.00 -0.04 1.46 1.41 1xr7A1 LYS 384 HD2 0.07 0.02 -0.16 -0.04 1.69 1.58 1xr7A1 LYS 384 HD3 0.06 -0.01 -0.05 -0.04 1.68 1.64 1xr7A1 LYS 384 HE2 0.09 -0.01 -0.06 -0.04 2.99 2.98 1xr7A1 LYS 384 HE3 0.22 -0.04 -0.08 -0.04 2.99 3.05 1xr7A1 PHE 385 H -0.64 -0.03 -0.42 -0.55 8.34 6.69 1xr7A1 PHE 385 HA 0.00 0.16 0.58 -0.75 4.62 4.61 1xr7A1 PHE 385 HB2 -0.05 0.06 0.01 -0.04 3.15 3.12 1xr7A1 PHE 385 HB3 -0.02 -0.01 0.03 -0.04 3.06 3.02 1xr7A1 PHE 385 HD2 -0.08 0.03 -0.11 -0.04 7.28 7.08 1xr7A1 PHE 385 HE2 -0.11 0.02 -0.01 -0.04 7.38 7.24 1xr7A1 PHE 385 HZ 0.08 0.01 -0.00 -0.04 7.32 7.37 1xr7A1 LEU 386 H -0.36 0.24 -0.11 -0.55 8.37 7.60 1xr7A1 LEU 386 HA -0.06 0.10 0.75 -0.75 4.35 4.38 1xr7A1 LEU 386 HB2 -0.07 -0.01 0.17 -0.04 1.64 1.69 1xr7A1 LEU 386 HB3 -0.47 0.06 0.01 -0.04 1.64 1.20 1xr7A1 LEU 386 HG -0.57 -0.11 0.03 -0.04 1.64 0.95 1xr7A1 LEU 386 HD13 -0.73 -0.01 0.03 -0.04 0.93 0.18 1xr7A1 LEU 386 HD23 -0.95 0.03 -0.03 -0.04 0.89 -0.10 1xr7A1 ILE 387 H 0.27 0.14 0.09 -0.55 8.25 8.20 1xr7A1 ILE 387 HA 0.25 0.16 0.69 -0.75 4.18 4.53 1xr7A1 ILE 387 HB 0.35 -0.08 -0.33 -0.04 1.89 1.79 1xr7A1 ILE 387 HG12 0.13 0.06 -0.10 -0.04 1.49 1.54 1xr7A1 ILE 387 HG13 0.06 0.06 -0.11 -0.04 1.21 1.18 1xr7A1 ILE 387 HG23 0.39 0.02 -0.30 -0.04 0.93 1.00 1xr7A1 ILE 387 HD13 0.09 -0.01 -0.31 -0.04 0.88 0.62 1xr7A1 HIS 388 H 0.24 0.61 0.23 -0.55 8.41 8.95 1xr7A1 HIS 388 HA -0.23 0.10 0.64 -0.75 4.63 4.39 1xr7A1 HIS 388 HB2 -0.09 0.07 0.14 -0.04 3.26 3.34 1xr7A1 HIS 388 HB3 -0.34 0.06 -0.09 -0.04 3.20 2.79 1xr7A1 HIS 388 HD2 0.05 0.16 -0.24 -0.04 6.97 6.89 1xr7A1 HIS 388 HE1 -0.41 -0.07 -0.02 -0.04 7.75 7.21 1xr7A1 PRO 389 HA -0.68 0.27 0.74 -0.51 4.44 4.25 1xr7A1 PRO 389 HB2 -1.02 -0.04 -0.10 -0.04 2.28 1.09 1xr7A1 PRO 389 HB3 -2.08 0.05 0.01 -0.04 2.02 -0.05 1xr7A1 PRO 389 HG2 -1.14 -0.01 0.08 -0.04 2.03 0.92 1xr7A1 PRO 389 HG3 -0.65 -0.05 -0.32 -0.04 2.03 0.97 1xr7A1 PRO 389 HD2 -1.10 0.01 0.27 -0.04 3.68 2.83 1xr7A1 PRO 389 HD3 -0.20 0.36 0.26 -0.04 3.65 4.03 1xr7A1 THR 390 H -0.21 0.45 0.05 -0.55 8.28 8.02 1xr7A1 THR 390 HA -0.19 0.13 0.37 -0.75 4.39 3.95 1xr7A1 THR 390 HB -0.03 -0.00 -0.13 -0.04 4.32 4.12 1xr7A1 THR 390 HG23 -0.06 -0.02 -0.13 -0.04 1.22 0.97 1xr7A1 PHE 391 H -0.06 0.29 0.10 -0.55 8.34 8.12 1xr7A1 PHE 391 HA -0.17 0.17 0.53 -0.75 4.62 4.40 1xr7A1 PHE 391 HB2 -0.24 0.04 0.01 -0.04 3.15 2.92 1xr7A1 PHE 391 HB3 -0.19 -0.01 -0.05 -0.04 3.06 2.77 1xr7A1 PHE 391 HD2 -0.18 0.03 -0.17 -0.04 7.28 6.91 1xr7A1 PHE 391 HE2 -0.12 -0.04 -0.10 -0.04 7.38 7.08 1xr7A1 PHE 391 HZ -0.08 -0.05 -0.06 -0.04 7.32 7.09 1xr7A1 PRO 392 HA -0.18 0.04 0.40 -0.51 4.44 4.20 1xr7A1 PRO 392 HB2 -0.23 -0.24 0.06 -0.04 2.28 1.83 1xr7A1 PRO 392 HB3 -0.20 0.10 0.13 -0.04 2.02 2.01 1xr7A1 PRO 392 HG2 -0.64 -0.09 0.12 -0.04 2.03 1.38 1xr7A1 PRO 392 HG3 -0.39 0.12 0.14 -0.04 2.03 1.86 1xr7A1 PRO 392 HD2 -1.74 0.04 0.18 -0.04 3.68 2.11 1xr7A1 PRO 392 HD3 -0.49 0.55 0.30 -0.04 3.65 3.97 1xr7A1 VAL 393 H -0.17 0.20 0.20 -0.55 8.24 7.92 1xr7A1 VAL 393 HA -0.32 0.13 0.40 -0.75 4.13 3.60 1xr7A1 VAL 393 HB -0.22 -0.05 0.14 -0.04 2.12 1.95 1xr7A1 VAL 393 HG13 -0.70 0.01 -0.11 -0.04 0.97 0.14 1xr7A1 VAL 393 HG23 -0.16 0.03 0.07 -0.04 0.95 0.86 1xr7A1 GLU 394 H -0.18 0.10 -0.16 -0.55 8.60 7.81 1xr7A1 GLU 394 HA -0.11 0.12 0.37 -0.75 4.29 3.91 1xr7A1 GLU 394 HB2 -0.06 0.03 0.07 -0.04 2.09 2.09 1xr7A1 GLU 394 HB3 -0.08 -0.01 0.01 -0.04 1.99 1.87 1xr7A1 GLU 394 HG2 0.01 -0.03 -0.18 -0.04 2.34 2.11 1xr7A1 GLU 394 HG3 0.04 0.04 0.01 -0.04 2.34 2.39 1xr7A1 GLU 395 H -0.12 0.19 -0.28 -0.55 8.60 7.85 1xr7A1 GLU 395 HA 0.02 0.02 0.44 -0.75 4.29 4.02 1xr7A1 GLU 395 HB2 -0.10 0.19 0.07 -0.04 2.09 2.20 1xr7A1 GLU 395 HB3 0.12 0.01 -0.01 -0.04 1.99 2.06 1xr7A1 GLU 395 HG2 -0.15 -0.06 0.01 -0.04 2.34 2.10 1xr7A1 GLU 395 HG3 -0.19 0.05 0.01 -0.04 2.34 2.17 1xr7A1 ILE 396 H -0.05 0.34 -0.28 -0.55 8.25 7.72 1xr7A1 ILE 396 HA 0.00 0.03 0.48 -0.75 4.18 3.94 1xr7A1 ILE 396 HB -0.28 0.15 0.12 -0.04 1.89 1.84 1xr7A1 ILE 396 HG12 -0.12 -0.03 -0.02 -0.04 1.49 1.28 1xr7A1 ILE 396 HG13 0.20 0.02 -0.08 -0.04 1.21 1.30 1xr7A1 ILE 396 HG23 -0.34 -0.01 -0.10 -0.04 0.93 0.44 1xr7A1 ILE 396 HD13 -0.14 -0.00 -0.17 -0.04 0.88 0.53 1xr7A1 TYR 397 H -0.09 0.43 -0.09 -0.55 8.29 7.99 1xr7A1 TYR 397 HA -0.23 0.03 0.44 -0.75 4.56 4.04 1xr7A1 TYR 397 HB2 0.04 0.02 0.18 -0.04 3.06 3.26 1xr7A1 TYR 397 HB3 0.11 0.21 0.05 -0.04 2.98 3.30 1xr7A1 TYR 397 HD2 -0.01 -0.03 -0.06 -0.04 7.15 7.01 1xr7A1 TYR 397 HE2 0.18 -0.03 -0.03 -0.04 6.85 6.92 1xr7A1 GLU 398 H 0.13 0.37 -0.19 -0.55 8.60 8.36 1xr7A1 GLU 398 HA 0.20 0.11 0.43 -0.75 4.29 4.27 1xr7A1 GLU 398 HB2 0.10 0.12 0.15 -0.04 2.09 2.41 1xr7A1 GLU 398 HB3 0.12 -0.01 -0.07 -0.04 1.99 1.99 1xr7A1 GLU 398 HG2 0.13 -0.10 0.05 -0.04 2.34 2.38 1xr7A1 GLU 398 HG3 0.17 0.09 0.09 -0.04 2.34 2.65 1xr7A1 SER 399 H 0.12 0.43 -0.20 -0.55 8.46 8.26 1xr7A1 SER 399 HA 0.21 -0.02 0.35 -0.75 4.49 4.27 1xr7A1 SER 399 HB2 0.13 -0.04 0.09 -0.04 3.95 4.09 1xr7A1 SER 399 HB3 0.09 0.09 0.19 -0.04 3.93 4.25 1xr7A1 ILE 400 H 0.04 0.49 -0.21 -0.55 8.25 8.02 1xr7A1 ILE 400 HA 0.04 0.02 0.31 -0.75 4.18 3.80 1xr7A1 ILE 400 HB -0.20 0.06 0.08 -0.04 1.89 1.80 1xr7A1 ILE 400 HG12 -0.18 -0.08 -0.04 -0.04 1.49 1.15 1xr7A1 ILE 400 HG13 -0.22 -0.05 0.05 -0.04 1.21 0.95 1xr7A1 ILE 400 HG23 -0.56 0.06 -0.12 -0.04 0.93 0.27 1xr7A1 ILE 400 HD13 -0.72 -0.00 -0.03 -0.04 0.88 0.08 1xr7A1 ARG 401 H 0.20 0.32 -0.56 -0.55 8.46 7.86 1xr7A1 ARG 401 HA 0.15 -0.09 0.22 -0.75 4.34 3.87 1xr7A1 ARG 401 HB2 0.26 0.16 0.01 -0.04 1.90 2.29 1xr7A1 ARG 401 HB3 -0.18 -0.09 0.07 -0.04 1.80 1.56 1xr7A1 ARG 401 HG2 0.05 0.01 -0.06 -0.04 1.67 1.63 1xr7A1 ARG 401 HG3 0.10 0.20 -0.02 -0.04 1.67 1.92 1xr7A1 ARG 401 HD2 0.08 0.08 -0.53 -0.04 3.22 2.81 1xr7A1 ARG 401 HD3 0.10 -0.17 -0.16 -0.04 3.22 2.95 1xr7A1 TRP 402 H 0.44 0.50 -0.37 -0.55 7.97 7.99 1xr7A1 TRP 402 HA 0.15 0.13 0.88 -0.75 4.62 5.02 1xr7A1 TRP 402 HB2 0.10 0.01 -0.07 -0.04 3.23 3.23 1xr7A1 TRP 402 HB3 0.08 -0.08 -0.10 -0.04 3.23 3.10 1xr7A1 TRP 402 HD1 0.12 0.21 -0.20 -0.04 7.22 7.32 1xr7A1 TRP 402 HE1 0.13 0.08 -0.10 -0.04 10.20 10.26 1xr7A1 TRP 402 HE3 0.06 -0.07 -0.46 -0.04 7.59 7.08 1xr7A1 TRP 402 HZ2 0.22 0.09 0.01 -0.04 7.44 7.72 1xr7A1 TRP 402 HZ3 0.03 0.05 -0.16 -0.04 7.13 7.01 1xr7A1 TRP 402 HH2 0.08 -0.01 -0.02 -0.04 7.19 7.20 1xr7A1 THR 403 H 0.26 0.71 0.25 -0.55 8.28 8.94 1xr7A1 THR 403 HA 0.07 0.18 0.76 -0.75 4.39 4.64 1xr7A1 THR 403 HB 0.07 -0.04 -0.34 -0.04 4.32 3.98 1xr7A1 THR 403 HG23 0.08 -0.02 -0.11 -0.04 1.22 1.14 1xr7A1 LYS 404 H -0.00 0.13 0.09 -0.55 8.42 8.08 1xr7A1 LYS 404 HA 0.06 0.48 0.76 -0.75 4.32 4.86 1xr7A1 LYS 404 HB2 -0.01 -0.02 0.04 -0.04 1.87 1.84 1xr7A1 LYS 404 HB3 0.01 0.00 0.05 -0.04 1.79 1.82 1xr7A1 LYS 404 HG2 0.03 -0.01 -0.32 -0.04 1.46 1.12 1xr7A1 LYS 404 HG3 0.01 -0.01 -0.17 -0.04 1.46 1.24 1xr7A1 LYS 404 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.63 1xr7A1 LYS 404 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.63 1xr7A1 LYS 404 HE2 0.01 -0.18 -0.05 -0.04 2.99 2.73 1xr7A1 LYS 404 HE3 -0.01 0.01 -0.08 -0.04 2.99 2.87 1xr7A1 LYS 405 H 0.02 0.05 -0.07 -0.55 8.42 7.87 1xr7A1 LYS 405 HA 0.02 0.22 0.50 -0.75 4.32 4.32 1xr7A1 LYS 405 HB2 0.01 0.18 -0.14 -0.04 1.87 1.88 1xr7A1 LYS 405 HB3 0.01 -0.06 0.08 -0.04 1.79 1.78 1xr7A1 LYS 405 HG2 0.02 0.03 0.01 -0.04 1.46 1.48 1xr7A1 LYS 405 HG3 0.02 -0.29 -0.08 -0.04 1.46 1.07 1xr7A1 LYS 405 HD2 0.02 0.17 0.16 -0.04 1.69 2.01 1xr7A1 LYS 405 HD3 0.02 0.03 0.05 -0.04 1.68 1.74 1xr7A1 LYS 405 HE2 0.01 0.03 0.02 -0.04 2.99 3.01 1xr7A1 LYS 405 HE3 0.02 -0.31 0.03 -0.04 2.99 2.68 1xr7A1 PRO 406 HA 0.04 0.08 0.43 -0.51 4.44 4.48 1xr7A1 PRO 406 HB2 0.01 0.04 -0.02 -0.04 2.28 2.27 1xr7A1 PRO 406 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 1xr7A1 PRO 406 HG2 0.01 0.08 0.03 -0.04 2.03 2.11 1xr7A1 PRO 406 HG3 0.02 0.11 -0.00 -0.04 2.03 2.11 1xr7A1 PRO 406 HD2 0.02 0.11 0.14 -0.04 3.68 3.91 1xr7A1 PRO 406 HD3 0.03 0.24 -0.05 -0.04 3.65 3.82 1xr7A1 SER 407 H 0.02 0.12 -0.25 -0.55 8.46 7.81 1xr7A1 SER 407 HA 0.02 0.11 0.42 -0.75 4.49 4.29 1xr7A1 SER 407 HB2 0.02 -0.01 0.01 -0.04 3.95 3.94 1xr7A1 SER 407 HB3 0.02 0.03 0.03 -0.04 3.93 3.97 1xr7A1 GLN 408 H 0.04 0.29 -0.31 -0.55 8.47 7.94 1xr7A1 GLN 408 HA 0.05 0.14 0.72 -0.75 4.36 4.52 1xr7A1 GLN 408 HB2 0.04 -0.05 0.20 -0.04 2.15 2.30 1xr7A1 GLN 408 HB3 0.03 0.03 0.04 -0.04 2.02 2.07 1xr7A1 GLN 408 HG2 0.02 0.02 0.07 -0.04 2.40 2.48 1xr7A1 GLN 408 HG3 0.02 0.02 0.05 -0.04 2.39 2.44 1xr7A1 GLN 408 HE21 -0.01 0.03 -0.02 -0.04 6.97 6.93 1xr7A1 GLN 408 HE22 -0.02 -0.06 0.01 -0.04 7.69 7.58 1xr7A1 MET 409 H 0.08 0.39 -0.46 -0.55 8.47 7.93 1xr7A1 MET 409 HA 0.19 0.08 0.48 -0.75 4.52 4.52 1xr7A1 MET 409 HB2 0.08 0.22 0.14 -0.04 2.15 2.56 1xr7A1 MET 409 HB3 0.14 0.03 -0.06 -0.04 2.03 2.09 1xr7A1 MET 409 HG2 0.13 -0.00 0.06 -0.04 2.63 2.77 1xr7A1 MET 409 HG3 0.09 -0.03 0.04 -0.04 2.56 2.62 1xr7A1 MET 409 HE3 0.34 0.02 -0.03 -0.04 2.10 2.39 1xr7A1 GLN 410 H 0.09 0.19 -0.05 -0.55 8.47 8.15 1xr7A1 GLN 410 HA 0.09 0.13 0.46 -0.75 4.36 4.28 1xr7A1 GLN 410 HB2 0.08 0.06 0.12 -0.04 2.15 2.37 1xr7A1 GLN 410 HB3 0.07 -0.02 0.10 -0.04 2.02 2.13 1xr7A1 GLN 410 HG2 0.09 0.02 0.00 -0.04 2.40 2.47 1xr7A1 GLN 410 HG3 0.10 0.00 -0.25 -0.04 2.39 2.21 1xr7A1 GLN 410 HE21 0.08 0.43 0.18 -0.04 6.97 7.61 1xr7A1 GLN 410 HE22 0.09 -0.13 0.25 -0.04 7.69 7.86 1xr7A1 GLU 411 H 0.09 0.09 -0.32 -0.55 8.60 7.92 1xr7A1 GLU 411 HA 0.09 0.11 0.50 -0.75 4.29 4.23 1xr7A1 GLU 411 HB2 0.08 0.10 0.10 -0.04 2.09 2.33 1xr7A1 GLU 411 HB3 0.06 0.02 0.01 -0.04 1.99 2.05 1xr7A1 GLU 411 HG2 0.04 0.03 0.02 -0.04 2.34 2.40 1xr7A1 GLU 411 HG3 0.06 0.02 -0.02 -0.04 2.34 2.36 1xr7A1 HIS 412 H 0.19 0.37 -0.09 -0.55 8.41 8.33 1xr7A1 HIS 412 HA 0.04 0.02 0.41 -0.75 4.63 4.34 1xr7A1 HIS 412 HB2 0.07 0.04 0.17 -0.04 3.26 3.50 1xr7A1 HIS 412 HB3 0.09 0.08 0.22 -0.04 3.20 3.55 1xr7A1 HIS 412 HD2 0.03 -0.06 0.08 -0.04 6.97 6.97 1xr7A1 HIS 412 HE1 0.13 0.45 -0.03 -0.04 7.75 8.25 1xr7A1 VAL 413 H 0.09 0.57 -0.10 -0.55 8.24 8.24 1xr7A1 VAL 413 HA -0.15 0.03 0.34 -0.75 4.13 3.60 1xr7A1 VAL 413 HB 0.01 0.08 0.12 -0.04 2.12 2.28 1xr7A1 VAL 413 HG13 -0.17 -0.00 -0.08 -0.04 0.97 0.68 1xr7A1 VAL 413 HG23 -0.02 0.03 0.04 -0.04 0.95 0.97 1xr7A1 LEU 414 H 0.06 0.39 -0.21 -0.55 8.37 8.07 1xr7A1 LEU 414 HA 0.04 0.03 0.48 -0.75 4.35 4.16 1xr7A1 LEU 414 HB2 0.10 0.34 0.28 -0.04 1.64 2.32 1xr7A1 LEU 414 HB3 0.14 -0.00 0.05 -0.04 1.64 1.79 1xr7A1 LEU 414 HG 0.20 -0.06 0.04 -0.04 1.64 1.78 1xr7A1 LEU 414 HD13 0.02 -0.00 0.07 -0.04 0.93 0.98 1xr7A1 LEU 414 HD23 0.19 -0.01 0.00 -0.04 0.89 1.03 1xr7A1 SER 415 H 0.09 0.54 -0.17 -0.55 8.46 8.37 1xr7A1 SER 415 HA 0.10 0.01 0.49 -0.75 4.49 4.34 1xr7A1 SER 415 HB2 0.08 0.20 0.19 -0.04 3.95 4.38 1xr7A1 SER 415 HB3 0.01 -0.05 -0.06 -0.04 3.93 3.79 1xr7A1 LEU 416 H -0.00 0.44 -0.16 -0.55 8.37 8.10 1xr7A1 LEU 416 HA -0.11 0.01 0.51 -0.75 4.35 4.00 1xr7A1 LEU 416 HB2 0.04 0.13 0.17 -0.04 1.64 1.94 1xr7A1 LEU 416 HB3 -0.01 -0.05 0.04 -0.04 1.64 1.57 1xr7A1 LEU 416 HG -0.22 0.27 0.06 -0.04 1.64 1.71 1xr7A1 LEU 416 HD13 -0.24 0.00 -0.05 -0.04 0.93 0.60 1xr7A1 LEU 416 HD23 -0.08 -0.03 -0.03 -0.04 0.89 0.71 1xr7A1 CYS 417 H 0.12 0.61 -0.08 -0.55 8.50 8.60 1xr7A1 CYS 417 HA 0.35 -0.02 0.46 -0.75 4.58 4.61 1xr7A1 CYS 417 HB2 0.01 0.16 0.20 -0.04 2.97 3.30 1xr7A1 CYS 417 HB3 0.14 -0.05 0.01 -0.04 2.97 3.03 1xr7A1 HIS 418 H 0.14 0.51 -0.18 -0.55 8.41 8.32 1xr7A1 HIS 418 HA 0.25 -0.00 0.38 -0.75 4.63 4.51 1xr7A1 HIS 418 HB2 0.02 0.13 0.16 -0.04 3.26 3.54 1xr7A1 HIS 418 HB3 0.08 -0.04 0.02 -0.04 3.20 3.22 1xr7A1 HIS 418 HD2 0.11 -0.01 0.03 -0.04 6.97 7.05 1xr7A1 HIS 418 HE1 0.03 -0.04 -0.03 -0.04 7.75 7.68 1xr7A1 LEU 419 H -0.00 0.31 -0.35 -0.55 8.37 7.78 1xr7A1 LEU 419 HA -0.11 0.09 0.65 -0.75 4.35 4.22 1xr7A1 LEU 419 HB2 -0.24 0.14 0.18 -0.04 1.64 1.67 1xr7A1 LEU 419 HB3 -0.29 -0.05 -0.09 -0.04 1.64 1.17 1xr7A1 LEU 419 HG -1.05 -0.06 -0.01 -0.04 1.64 0.48 1xr7A1 LEU 419 HD13 -0.29 0.01 -0.05 -0.04 0.93 0.56 1xr7A1 LEU 419 HD23 -0.66 0.01 -0.05 -0.04 0.89 0.15 1xr7A1 MET 420 H -0.05 0.44 -0.07 -0.55 8.47 8.23 1xr7A1 MET 420 HA -0.16 0.03 0.18 -0.75 4.52 3.82 1xr7A1 MET 420 HB2 -0.45 0.09 0.08 -0.04 2.15 1.83 1xr7A1 MET 420 HB3 0.07 0.03 0.15 -0.04 2.03 2.25 1xr7A1 MET 420 HG2 -0.75 -0.00 -0.06 -0.04 2.63 1.78 1xr7A1 MET 420 HG3 0.11 -0.07 -0.27 -0.04 2.56 2.29 1xr7A1 MET 420 HE3 -0.60 0.01 -0.02 -0.04 2.10 1.45 1xr7A1 TRP 421 H 0.03 0.51 -0.10 -0.55 7.97 7.86 1xr7A1 TRP 421 HA -0.17 -0.01 0.17 -0.75 4.62 3.86 1xr7A1 TRP 421 HB2 -0.80 -0.12 0.03 -0.04 3.23 2.31 1xr7A1 TRP 421 HB3 -1.03 0.10 0.08 -0.04 3.23 2.34 1xr7A1 TRP 421 HD1 -0.44 0.19 0.08 -0.04 7.22 7.01 1xr7A1 TRP 421 HE1 -0.44 0.06 0.04 -0.04 10.20 9.82 1xr7A1 TRP 421 HE3 -0.94 -0.10 -0.21 -0.04 7.59 6.30 1xr7A1 TRP 421 HZ2 -0.75 0.03 -0.04 -0.04 7.44 6.63 1xr7A1 TRP 421 HZ3 -0.41 -0.07 -0.07 -0.04 7.13 6.54 1xr7A1 TRP 421 HH2 -0.61 -0.00 -0.03 -0.04 7.19 6.50 1xr7A1 HIS 422 H -1.11 0.29 -0.40 -0.55 8.41 6.64 1xr7A1 HIS 422 HA -1.39 -0.02 0.37 -0.75 4.63 2.83 1xr7A1 HIS 422 HB2 -0.63 0.16 0.08 -0.04 3.26 2.83 1xr7A1 HIS 422 HB3 -0.61 -0.02 -0.10 -0.04 3.20 2.44 1xr7A1 HIS 422 HD2 -0.64 0.14 0.17 -0.04 6.97 6.60 1xr7A1 HIS 422 HE1 -1.60 -0.02 0.05 -0.04 7.75 6.13 1xr7A1 ASN 423 H -0.21 0.54 -0.35 -0.55 8.53 7.96 1xr7A1 ASN 423 HA -0.14 0.09 0.59 -0.75 4.76 4.55 1xr7A1 ASN 423 HB2 -0.08 0.15 0.07 -0.04 2.88 2.98 1xr7A1 ASN 423 HB3 -0.08 -0.13 0.12 -0.04 2.79 2.67 1xr7A1 ASN 423 HD21 -0.10 0.41 0.03 -0.04 7.03 7.34 1xr7A1 ASN 423 HD22 -0.13 -0.02 0.06 -0.04 7.74 7.61 1xr7A1 GLY 424 H -0.06 0.57 -0.29 -0.55 8.43 8.10 1xr7A1 GLY 424 HA2 0.00 0.07 0.28 -0.51 4.01 3.85 1xr7A1 GLY 424 HA3 -0.04 0.11 0.74 -0.51 4.01 4.32 1xr7A1 PRO 425 HA -0.33 0.08 0.48 -0.51 4.44 4.16 1xr7A1 PRO 425 HB2 -0.33 0.04 0.00 -0.04 2.28 1.96 1xr7A1 PRO 425 HB3 -1.24 0.03 0.12 -0.04 2.02 0.88 1xr7A1 PRO 425 HG2 -0.18 0.00 0.13 -0.04 2.03 1.94 1xr7A1 PRO 425 HG3 -0.29 0.08 0.10 -0.04 2.03 1.88 1xr7A1 PRO 425 HD2 -0.11 0.16 0.24 -0.04 3.68 3.94 1xr7A1 PRO 425 HD3 -0.22 0.18 0.19 -0.04 3.65 3.76 1xr7A1 GLU 426 H -0.07 0.19 -0.08 -0.55 8.60 8.09 1xr7A1 GLU 426 HA -0.01 0.08 0.45 -0.75 4.29 4.05 1xr7A1 GLU 426 HB2 -0.00 0.05 -0.00 -0.04 2.09 2.10 1xr7A1 GLU 426 HB3 -0.03 0.02 0.10 -0.04 1.99 2.05 1xr7A1 GLU 426 HG2 -0.01 -0.19 0.05 -0.04 2.34 2.15 1xr7A1 GLU 426 HG3 -0.01 0.08 0.01 -0.04 2.34 2.37 1xr7A1 ILE 427 H 0.03 0.20 -0.22 -0.55 8.25 7.71 1xr7A1 ILE 427 HA 0.07 0.06 0.41 -0.75 4.18 3.97 1xr7A1 ILE 427 HB 0.03 0.15 -0.09 -0.04 1.89 1.93 1xr7A1 ILE 427 HG12 0.03 -0.02 0.00 -0.04 1.49 1.45 1xr7A1 ILE 427 HG13 0.01 -0.11 -0.00 -0.04 1.21 1.07 1xr7A1 ILE 427 HG23 0.02 -0.00 -0.06 -0.04 0.93 0.84 1xr7A1 ILE 427 HD13 -0.03 0.08 0.04 -0.04 0.88 0.93 1xr7A1 TYR 428 H 0.20 0.32 -0.36 -0.55 8.29 7.90 1xr7A1 TYR 428 HA 0.15 0.07 0.37 -0.75 4.56 4.40 1xr7A1 TYR 428 HB2 0.20 0.14 0.02 -0.04 3.06 3.38 1xr7A1 TYR 428 HB3 0.18 -0.01 0.12 -0.04 2.98 3.23 1xr7A1 TYR 428 HD2 0.16 -0.05 -0.10 -0.04 7.15 7.12 1xr7A1 TYR 428 HE2 0.09 -0.01 0.01 -0.04 6.85 6.90 1xr7A1 LYS 429 H 0.10 0.62 -0.05 -0.55 8.42 8.54 1xr7A1 LYS 429 HA -0.04 0.02 0.49 -0.75 4.32 4.03 1xr7A1 LYS 429 HB2 0.01 0.10 0.18 -0.04 1.87 2.12 1xr7A1 LYS 429 HB3 -0.00 -0.02 0.03 -0.04 1.79 1.75 1xr7A1 LYS 429 HG2 0.03 0.10 0.09 -0.04 1.46 1.64 1xr7A1 LYS 429 HG3 0.01 -0.03 0.03 -0.04 1.46 1.43 1xr7A1 LYS 429 HD2 0.02 0.03 0.06 -0.04 1.69 1.75 1xr7A1 LYS 429 HD3 0.09 -0.00 -0.01 -0.04 1.68 1.71 1xr7A1 LYS 429 HE2 0.09 -0.02 0.06 -0.04 2.99 3.08 1xr7A1 LYS 429 HE3 0.05 0.04 0.04 -0.04 2.99 3.08 1xr7A1 ASP 430 H 0.05 0.42 -0.20 -0.55 8.40 8.12 1xr7A1 ASP 430 HA -0.00 0.02 0.49 -0.75 4.63 4.38 1xr7A1 ASP 430 HB2 0.04 -0.01 0.11 -0.04 2.71 2.81 1xr7A1 ASP 430 HB3 0.10 0.13 0.13 -0.04 2.70 3.02 1xr7A1 PHE 431 H 0.18 0.37 -0.30 -0.55 8.34 8.04 1xr7A1 PHE 431 HA 0.14 0.02 0.39 -0.75 4.62 4.43 1xr7A1 PHE 431 HB2 0.07 0.09 0.13 -0.04 3.15 3.40 1xr7A1 PHE 431 HB3 -0.25 0.16 0.15 -0.04 3.06 3.08 1xr7A1 PHE 431 HD2 0.08 0.01 -0.04 -0.04 7.28 7.30 1xr7A1 PHE 431 HE2 -0.27 0.00 -0.13 -0.04 7.38 6.95 1xr7A1 PHE 431 HZ -0.25 -0.02 -0.08 -0.04 7.32 6.94 1xr7A1 GLU 432 H -0.17 0.49 -0.14 -0.55 8.60 8.23 1xr7A1 GLU 432 HA -0.33 0.03 0.35 -0.75 4.29 3.58 1xr7A1 GLU 432 HB2 -0.17 0.10 0.17 -0.04 2.09 2.15 1xr7A1 GLU 432 HB3 -0.16 -0.02 -0.04 -0.04 1.99 1.73 1xr7A1 GLU 432 HG2 -0.39 -0.01 -0.02 -0.04 2.34 1.88 1xr7A1 GLU 432 HG3 -0.75 0.17 0.04 -0.04 2.34 1.75 1xr7A1 THR 433 H -0.09 0.46 -0.20 -0.55 8.28 7.90 1xr7A1 THR 433 HA -0.08 0.03 0.33 -0.75 4.39 3.91 1xr7A1 THR 433 HB -0.07 0.08 0.11 -0.04 4.32 4.40 1xr7A1 THR 433 HG23 -0.06 -0.02 -0.06 -0.04 1.22 1.05 1xr7A1 LYS 434 H -0.14 0.48 -0.16 -0.55 8.42 8.05 1xr7A1 LYS 434 HA -0.21 0.03 0.45 -0.75 4.32 3.84 1xr7A1 LYS 434 HB2 -0.35 0.09 0.11 -0.04 1.87 1.69 1xr7A1 LYS 434 HB3 -0.84 -0.01 -0.01 -0.04 1.79 0.89 1xr7A1 LYS 434 HG2 -0.29 -0.05 0.04 -0.04 1.46 1.13 1xr7A1 LYS 434 HG3 -0.18 0.13 0.09 -0.04 1.46 1.46 1xr7A1 LYS 434 HD2 -0.30 -0.04 -0.03 -0.04 1.69 1.29 1xr7A1 LYS 434 HD3 -0.80 0.14 0.04 -0.04 1.68 1.02 1xr7A1 LYS 434 HE2 -0.22 -0.00 0.03 -0.04 2.99 2.76 1xr7A1 LYS 434 HE3 -0.12 -0.06 -0.00 -0.04 2.99 2.77 1xr7A1 ILE 435 H -0.23 0.45 -0.24 -0.55 8.25 7.69 1xr7A1 ILE 435 HA -0.09 -0.02 0.43 -0.75 4.18 3.74 1xr7A1 ILE 435 HB -0.33 0.15 0.14 -0.04 1.89 1.80 1xr7A1 ILE 435 HG12 -0.90 -0.09 0.01 -0.04 1.49 0.46 1xr7A1 ILE 435 HG13 -0.51 0.08 0.03 -0.04 1.21 0.77 1xr7A1 ILE 435 HG23 -0.17 -0.02 -0.12 -0.04 0.93 0.58 1xr7A1 ILE 435 HD13 -1.10 -0.02 -0.08 -0.04 0.88 -0.37 1xr7A1 ARG 436 H -0.10 0.43 -0.32 -0.55 8.46 7.93 1xr7A1 ARG 436 HA 0.00 0.04 0.39 -0.75 4.34 4.02 1xr7A1 ARG 436 HB2 -0.06 0.06 0.06 -0.04 1.90 1.92 1xr7A1 ARG 436 HB3 -0.03 -0.08 0.12 -0.04 1.80 1.77 1xr7A1 ARG 436 HG2 -0.04 0.07 -0.19 -0.04 1.67 1.47 1xr7A1 ARG 436 HG3 -0.09 0.15 -0.02 -0.04 1.67 1.67 1xr7A1 ARG 436 HD2 -0.06 -0.05 -0.04 -0.04 3.22 3.03 1xr7A1 ARG 436 HD3 -0.04 -0.06 -0.02 -0.04 3.22 3.06 1xr7A1 SER 437 H -0.03 0.33 -0.57 -0.55 8.46 7.64 1xr7A1 SER 437 HA -0.04 0.09 0.72 -0.75 4.49 4.51 1xr7A1 SER 437 HB2 -0.06 -0.10 0.11 -0.04 3.95 3.86 1xr7A1 SER 437 HB3 -0.08 0.08 0.10 -0.04 3.93 3.99 1xr7A1 VAL 438 H 0.04 0.29 -0.09 -0.55 8.24 7.93 1xr7A1 VAL 438 HA -0.02 0.18 0.86 -0.75 4.13 4.39 1xr7A1 VAL 438 HB -0.00 0.02 0.10 -0.04 2.12 2.20 1xr7A1 VAL 438 HG13 -0.10 -0.10 0.08 -0.04 0.97 0.81 1xr7A1 VAL 438 HG23 -0.02 0.06 -0.04 -0.04 0.95 0.91 1xr7A1 SER 439 H -0.03 0.18 0.14 -0.55 8.46 8.21 1xr7A1 SER 439 HA -0.01 0.16 0.36 -0.75 4.49 4.25 1xr7A1 SER 439 HB2 -0.01 0.04 0.08 -0.04 3.95 4.01 1xr7A1 SER 439 HB3 -0.02 0.06 0.10 -0.04 3.93 4.02 1xr7A1 ALA 440 H -0.06 0.08 -0.13 -0.55 8.40 7.75 1xr7A1 ALA 440 HA -0.02 0.11 0.56 -0.75 4.34 4.23 1xr7A1 ALA 440 HB3 -0.14 0.01 0.06 -0.04 1.41 1.30 1xr7A1 GLY 441 H 0.05 0.16 -0.27 -0.55 8.43 7.83 1xr7A1 GLY 441 HA2 0.21 0.01 0.53 -0.51 4.01 4.25 1xr7A1 GLY 441 HA3 0.24 0.41 0.28 -0.51 4.01 4.42 1xr7A1 ARG 442 H 0.03 0.23 -0.13 -0.55 8.46 8.04 1xr7A1 ARG 442 HA 0.01 0.08 0.52 -0.75 4.34 4.19 1xr7A1 ARG 442 HB2 0.01 0.05 0.16 -0.04 1.90 2.08 1xr7A1 ARG 442 HB3 0.01 -0.04 -0.03 -0.04 1.80 1.70 1xr7A1 ARG 442 HG2 -0.00 -0.02 0.05 -0.04 1.67 1.66 1xr7A1 ARG 442 HG3 0.00 0.14 -0.03 -0.04 1.67 1.74 1xr7A1 ARG 442 HD2 -0.01 0.05 -0.06 -0.04 3.22 3.15 1xr7A1 ARG 442 HD3 -0.01 -0.12 -0.15 -0.04 3.22 2.91 1xr7A1 ALA 443 H 0.03 0.21 -0.43 -0.55 8.40 7.66 1xr7A1 ALA 443 HA 0.03 0.04 0.40 -0.75 4.34 4.05 1xr7A1 ALA 443 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 1xr7A1 LEU 444 H 0.05 0.20 -0.53 -0.55 8.37 7.55 1xr7A1 LEU 444 HA 0.08 -0.02 0.46 -0.75 4.35 4.11 1xr7A1 LEU 444 HB2 0.04 0.14 -0.06 -0.04 1.64 1.72 1xr7A1 LEU 444 HB3 0.05 0.00 -0.03 -0.04 1.64 1.63 1xr7A1 LEU 444 HG 0.09 0.24 0.09 -0.04 1.64 2.02 1xr7A1 LEU 444 HD13 0.17 -0.02 -0.07 -0.04 0.93 0.96 1xr7A1 LEU 444 HD23 0.08 -0.04 -0.07 -0.04 0.89 0.82 1xr7A1 TYR 445 H 0.17 0.05 0.14 -0.55 8.29 8.10 1xr7A1 TYR 445 HA 0.01 0.14 0.76 -0.75 4.56 4.72 1xr7A1 TYR 445 HB2 0.01 0.02 0.10 -0.04 3.06 3.15 1xr7A1 TYR 445 HB3 0.02 -0.05 0.16 -0.04 2.98 3.07 1xr7A1 TYR 445 HD2 0.01 0.01 -0.04 -0.04 7.15 7.09 1xr7A1 TYR 445 HE2 0.00 -0.00 -0.09 -0.04 6.85 6.72 1xr7A1 ILE 446 H -0.17 0.28 0.02 -0.55 8.25 7.82 1xr7A1 ILE 446 HA -0.33 0.17 0.77 -0.75 4.18 4.04 1xr7A1 ILE 446 HB -0.15 -0.03 0.08 -0.04 1.89 1.75 1xr7A1 ILE 446 HG12 -0.09 0.12 -0.26 -0.04 1.49 1.21 1xr7A1 ILE 446 HG13 -0.15 0.01 -0.08 -0.04 1.21 0.96 1xr7A1 ILE 446 HG23 -0.17 0.01 -0.11 -0.04 0.93 0.63 1xr7A1 ILE 446 HD13 -0.14 0.03 -0.17 -0.04 0.88 0.55 1xr7A1 PRO 447 HA -0.29 0.08 0.39 -0.51 4.44 4.11 1xr7A1 PRO 447 HB2 -0.23 0.03 -0.07 -0.04 2.28 1.96 1xr7A1 PRO 447 HB3 -0.12 0.01 0.03 -0.04 2.02 1.90 1xr7A1 PRO 447 HG2 -0.19 0.00 0.01 -0.04 2.03 1.82 1xr7A1 PRO 447 HG3 -0.26 0.05 0.02 -0.04 2.03 1.80 1xr7A1 PRO 447 HD2 -0.21 0.09 0.16 -0.04 3.68 3.68 1xr7A1 PRO 447 HD3 -0.58 0.20 0.01 -0.04 3.65 3.25 1xr7A1 PRO 448 HA 0.14 0.16 0.62 -0.51 4.44 4.85 1xr7A1 PRO 448 HB2 0.04 -0.16 0.05 -0.04 2.28 2.18 1xr7A1 PRO 448 HB3 0.05 0.14 0.14 -0.04 2.02 2.31 1xr7A1 PRO 448 HG2 0.01 -0.16 0.09 -0.04 2.03 1.92 1xr7A1 PRO 448 HG3 0.05 0.12 0.09 -0.04 2.03 2.25 1xr7A1 PRO 448 HD2 0.07 0.06 0.21 -0.04 3.68 3.98 1xr7A1 PRO 448 HD3 0.08 0.28 0.21 -0.04 3.65 4.18 1xr7A1 TYR 449 H 0.26 0.19 0.15 -0.55 8.29 8.34 1xr7A1 TYR 449 HA -0.40 0.15 0.34 -0.75 4.56 3.89 1xr7A1 TYR 449 HB2 0.14 0.07 0.14 -0.04 3.06 3.37 1xr7A1 TYR 449 HB3 0.02 -0.04 0.14 -0.04 2.98 3.06 1xr7A1 TYR 449 HD2 -0.03 0.01 -0.13 -0.04 7.15 6.95 1xr7A1 TYR 449 HE2 0.10 0.14 -0.10 -0.04 6.85 6.95 1xr7A1 GLU 450 H 0.08 0.10 -0.14 -0.55 8.60 8.10 1xr7A1 GLU 450 HA -0.01 0.08 0.32 -0.75 4.29 3.93 1xr7A1 GLU 450 HB2 0.09 0.01 0.09 -0.04 2.09 2.24 1xr7A1 GLU 450 HB3 0.02 0.02 0.02 -0.04 1.99 2.01 1xr7A1 GLU 450 HG2 0.06 -0.01 0.06 -0.04 2.34 2.41 1xr7A1 GLU 450 HG3 0.07 0.03 0.01 -0.04 2.34 2.41 1xr7A1 LEU 451 H -0.11 0.15 -0.27 -0.55 8.37 7.59 1xr7A1 LEU 451 HA -0.07 0.08 0.55 -0.75 4.35 4.16 1xr7A1 LEU 451 HB2 -0.03 -0.02 0.07 -0.04 1.64 1.61 1xr7A1 LEU 451 HB3 -0.08 0.12 0.06 -0.04 1.64 1.70 1xr7A1 LEU 451 HG -0.05 0.02 -0.22 -0.04 1.64 1.35 1xr7A1 LEU 451 HD13 -0.00 -0.00 0.02 -0.04 0.93 0.91 1xr7A1 LEU 451 HD23 0.09 0.01 -0.02 -0.04 0.89 0.92 1xr7A1 LEU 452 H -0.50 0.41 -0.20 -0.55 8.37 7.54 1xr7A1 LEU 452 HA -0.59 0.06 0.47 -0.75 4.35 3.54 1xr7A1 LEU 452 HB2 -1.23 0.10 0.13 -0.04 1.64 0.60 1xr7A1 LEU 452 HB3 -2.90 0.00 -0.08 -0.04 1.64 -1.37 1xr7A1 LEU 452 HG -1.40 0.03 -0.06 -0.04 1.64 0.16 1xr7A1 LEU 452 HD13 -0.58 -0.02 -0.06 -0.04 0.93 0.24 1xr7A1 LEU 452 HD23 -0.67 0.02 -0.21 -0.04 0.89 -0.02 1xr7A1 ARG 453 H -0.85 0.43 -0.15 -0.55 8.46 7.34 1xr7A1 ARG 453 HA -0.77 0.07 0.34 -0.75 4.34 3.22 1xr7A1 ARG 453 HB2 -0.67 0.06 0.09 -0.04 1.90 1.34 1xr7A1 ARG 453 HB3 -0.22 0.07 0.08 -0.04 1.80 1.69 1xr7A1 ARG 453 HG2 -0.39 -0.01 -0.04 -0.04 1.67 1.18 1xr7A1 ARG 453 HG3 0.15 0.02 0.05 -0.04 1.67 1.84 1xr7A1 ARG 453 HD2 0.38 -0.07 0.02 -0.04 3.22 3.50 1xr7A1 ARG 453 HD3 0.30 -0.00 -0.01 -0.04 3.22 3.47 1xr7A1 HIS 454 H -0.12 0.35 -0.25 -0.55 8.41 7.84 1xr7A1 HIS 454 HA 0.08 0.03 0.47 -0.75 4.63 4.45 1xr7A1 HIS 454 HB2 0.00 0.05 0.14 -0.04 3.26 3.41 1xr7A1 HIS 454 HB3 -0.05 0.06 0.14 -0.04 3.20 3.31 1xr7A1 HIS 454 HD2 0.13 -0.02 0.01 -0.04 6.97 7.04 1xr7A1 HIS 454 HE1 0.04 0.01 -0.04 -0.04 7.75 7.71 1xr7A1 GLU 455 H -0.05 0.50 -0.17 -0.55 8.60 8.33 1xr7A1 GLU 455 HA 0.04 0.03 0.48 -0.75 4.29 4.08 1xr7A1 GLU 455 HB2 0.01 0.03 0.14 -0.04 2.09 2.23 1xr7A1 GLU 455 HB3 -0.06 0.13 0.16 -0.04 1.99 2.17 1xr7A1 GLU 455 HG2 0.08 0.01 -0.15 -0.04 2.34 2.23 1xr7A1 GLU 455 HG3 0.06 -0.03 0.02 -0.04 2.34 2.35 1xr7A1 TRP 456 H 0.08 0.35 -0.33 -0.55 7.97 7.52 1xr7A1 TRP 456 HA 0.07 0.03 0.38 -0.75 4.62 4.36 1xr7A1 TRP 456 HB2 0.25 0.07 0.10 -0.04 3.23 3.61 1xr7A1 TRP 456 HB3 -0.01 0.09 0.16 -0.04 3.23 3.43 1xr7A1 TRP 456 HD1 0.20 -0.07 0.01 -0.04 7.22 7.32 1xr7A1 TRP 456 HE1 0.12 0.31 0.13 -0.04 10.20 10.72 1xr7A1 TRP 456 HE3 -0.06 0.03 0.01 -0.04 7.59 7.53 1xr7A1 TRP 456 HZ2 0.14 0.26 -0.20 -0.04 7.44 7.60 1xr7A1 TRP 456 HZ3 0.12 -0.11 -0.03 -0.04 7.13 7.07 1xr7A1 TRP 456 HH2 -0.31 0.00 -0.41 -0.04 7.19 6.43 1xr7A1 TYR 457 H 0.03 0.43 -0.04 -0.55 8.29 8.16 1xr7A1 TYR 457 HA -0.17 -0.00 0.42 -0.75 4.56 4.06 1xr7A1 TYR 457 HB2 -0.09 0.13 0.16 -0.04 3.06 3.21 1xr7A1 TYR 457 HB3 -0.14 -0.03 0.04 -0.04 2.98 2.80 1xr7A1 TYR 457 HD2 -0.11 -0.00 0.03 -0.04 7.15 7.02 1xr7A1 TYR 457 HE2 0.33 -0.04 -0.00 -0.04 6.85 7.09 1xr7A1 GLU 458 H 0.02 0.28 -0.51 -0.55 8.60 7.85 1xr7A1 GLU 458 HA -0.01 0.05 0.35 -0.75 4.29 3.93 1xr7A1 GLU 458 HB2 -0.02 0.14 0.07 -0.04 2.09 2.23 1xr7A1 GLU 458 HB3 -0.01 -0.05 0.07 -0.04 1.99 1.95 1xr7A1 GLU 458 HG2 -0.11 -0.06 -0.01 -0.04 2.34 2.13 1xr7A1 GLU 458 HG3 -0.29 0.26 0.08 -0.04 2.34 2.35 1xr7A1 LYS 459 H -0.02 0.40 -0.34 -0.55 8.42 7.90 1xr7A1 LYS 459 HA -0.05 0.04 0.64 -0.75 4.32 4.19 1xr7A1 LYS 459 HB2 -0.08 0.12 0.17 -0.04 1.87 2.04 1xr7A1 LYS 459 HB3 -0.32 -0.07 -0.07 -0.04 1.79 1.29 1xr7A1 LYS 459 HG2 -0.05 0.00 0.10 -0.04 1.46 1.47 1xr7A1 LYS 459 HG3 0.00 -0.00 0.02 -0.04 1.46 1.44 1xr7A1 LYS 459 HD2 -0.10 -0.04 -0.03 -0.04 1.69 1.47 1xr7A1 LYS 459 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.59 1xr7A1 LYS 459 HE2 0.14 0.05 -0.02 -0.04 2.99 3.11 1xr7A1 LYS 459 HE3 0.04 -0.10 -0.01 -0.04 2.99 2.88 1xr7A1 PHE 460 H 0.04 0.29 -0.26 -0.55 8.34 7.86 1xr7A1 PHE 460 HA -0.08 0.06 0.22 -0.75 4.62 4.07 1xr7A1 PHE 460 HB2 -0.18 0.18 0.13 -0.04 3.15 3.23 1xr7A1 PHE 460 HB3 -0.12 -0.05 0.07 -0.04 3.06 2.92 1xr7A1 PHE 460 HD2 -0.29 0.08 0.07 -0.04 7.28 7.11 1xr7A1 PHE 460 HE2 -1.31 -0.02 0.00 -0.04 7.38 6.01 1xr7A1 PHE 460 HZ -0.33 0.11 0.09 -0.04 7.32 7.14