============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 88 rings ring int. center anis. iso. PHE 9 1.000 4.471 -23.181 20.435 -99.200 -91.000 TYR 11 0.840 -0.928 -18.573 23.999 -99.200 -91.000 TYR 22 0.840 16.931 -21.699 9.916 -99.200 -91.000 PHE 26 1.000 18.763 -8.928 12.403 -99.200 -91.000 PHE 31 1.000 27.757 2.720 8.841 -99.200 -91.000 PHE 37 1.000 13.304 5.131 4.135 -99.200 -91.000 TYR 40 0.840 17.141 -3.529 9.914 -99.200 -91.000 HIS 60 0.900 4.810 15.794 3.658 -99.200 -91.000 PHE 75 1.000 15.307 16.122 24.916 -99.200 -91.000 PHE 81 1.000 18.466 -0.051 24.551 -99.200 -91.000 TYR 108 0.840 18.671 -12.811 24.456 -99.200 -91.000 PHE 109 1.000 24.438 -11.607 25.417 -99.200 -91.000 TYR 116 0.840 19.735 -8.237 24.874 -99.200 -91.000 PHE 128 1.000 12.178 -16.355 37.500 -99.200 -91.000 TYR 133 0.840 23.192 -19.890 45.381 -99.200 -91.000 TYR 135 0.840 27.929 -15.163 45.794 -99.200 -91.000 PHE 142 1.000 29.423 -10.835 62.563 -99.200 -91.000 HIS 145 0.900 39.105 -18.290 56.833 -99.200 -91.000 PHE 147 1.000 31.976 -13.818 48.932 -99.200 -91.000 HIS 162 0.900 34.894 -15.771 31.619 -99.200 -91.000 TRP 179 1.040 16.250 -11.016 44.042 -99.200 -91.000 TRP6 179 1.020 17.539 -10.251 42.195 -99.200 -91.000 TRP 184 1.040 25.898 -15.278 58.631 -99.200 -91.000 TRP6 184 1.020 27.509 -13.563 58.733 -99.200 -91.000 TYR 205 0.840 25.010 -7.650 63.433 -99.200 -91.000 HIS 206 0.900 23.733 -1.823 58.914 -99.200 -91.000 TRP 209 1.040 24.538 -6.222 52.504 -99.200 -91.000 TRP6 209 1.020 24.602 -8.314 51.373 -99.200 -91.000 TYR 212 0.840 27.552 -11.525 50.236 -99.200 -91.000 PHE 213 1.000 26.794 -4.786 47.681 -99.200 -91.000 PHE 216 1.000 29.142 -10.456 42.441 -99.200 -91.000 TYR 220 0.840 30.798 -13.192 39.157 -99.200 -91.000 HIS 223 0.900 36.045 -17.899 38.161 -99.200 -91.000 PHE 227 1.000 29.767 -7.942 37.964 -99.200 -91.000 TRP 228 1.040 28.128 0.645 34.043 -99.200 -91.000 TRP6 228 1.020 25.772 0.310 34.083 -99.200 -91.000 TYR 244 0.840 8.956 -10.047 48.434 -99.200 -91.000 PHE 246 1.000 10.870 -13.233 45.059 -99.200 -91.000 PHE 251 1.000 19.333 -2.194 52.857 -99.200 -91.000 HIS 255 0.900 18.752 -0.295 57.237 -99.200 -91.000 PHE 259 1.000 24.695 -1.122 52.745 -99.200 -91.000 HIS 273 0.900 37.087 -5.160 42.656 -99.200 -91.000 HIS 274 0.900 39.284 3.242 42.182 -99.200 -91.000 HIS 290 0.900 10.045 9.620 50.620 -99.200 -91.000 TRP 291 1.040 12.670 4.427 48.391 -99.200 -91.000 TRP6 291 1.020 14.399 2.969 49.026 -99.200 -91.000 TYR 304 0.840 30.795 7.360 49.202 -99.200 -91.000 HIS 306 0.900 27.227 6.664 37.016 -99.200 -91.000 HIS 311 0.900 13.852 -4.034 39.701 -99.200 -91.000 TRP 312 1.040 7.757 -4.114 33.762 -99.200 -91.000 TRP6 312 1.020 6.987 -4.321 31.506 -99.200 -91.000 TYR 313 0.840 8.560 -6.392 37.556 -99.200 -91.000 PHE 316 1.000 -0.073 -1.166 37.024 -99.200 -91.000 HIS 328 0.900 16.914 14.802 33.748 -99.200 -91.000 PHE 331 1.000 17.907 14.682 43.610 -99.200 -91.000 PHE 337 1.000 20.555 0.534 33.250 -99.200 -91.000 PHE 347 1.000 -4.712 -10.461 40.562 -99.200 -91.000 TRP 348 1.040 -4.042 -8.725 35.810 -99.200 -91.000 TRP6 348 1.020 -4.444 -8.658 33.460 -99.200 -91.000 TRP 357 1.040 2.392 -7.496 17.703 -99.200 -91.000 TRP6 357 1.020 4.477 -7.766 16.622 -99.200 -91.000 TYR 363 0.840 9.785 -7.265 27.554 -99.200 -91.000 HIS 365 0.900 3.396 2.391 25.610 -99.200 -91.000 TYR 373 0.840 8.128 11.290 30.364 -99.200 -91.000 HIS 374 0.900 14.225 13.487 31.485 -99.200 -91.000 TRP 378 1.040 13.192 -1.027 29.363 -99.200 -91.000 TRP6 378 1.020 12.609 -3.277 28.992 -99.200 -91.000 TRP 381 1.040 13.233 -11.419 36.272 -99.200 -91.000 TRP6 381 1.020 15.316 -11.374 37.386 -99.200 -91.000 TRP 393 1.040 13.430 -20.051 45.698 -99.200 -91.000 TRP6 393 1.020 12.628 -20.220 47.925 -99.200 -91.000 PHE 397 1.000 6.875 -21.835 37.759 -99.200 -91.000 PHE 411 1.000 17.632 -20.805 20.425 -99.200 -91.000 TYR 412 0.840 9.641 -23.247 20.896 -99.200 -91.000 PHE 417 1.000 15.887 -12.074 19.813 -99.200 -91.000 TYR 418 0.840 12.367 -11.820 16.458 -99.200 -91.000 HIS 419 0.900 7.295 -5.513 19.695 -99.200 -91.000 HIS 422 0.900 11.914 -3.540 15.114 -99.200 -91.000 PHE 423 1.000 12.689 0.308 21.245 -99.200 -91.000 PHE 426 1.000 18.399 -1.937 13.870 -99.200 -91.000 HIS 451 0.900 23.217 4.871 15.290 -99.200 -91.000 PHE 479 1.000 9.901 17.045 3.984 -99.200 -91.000 TYR 487 0.840 -2.908 -4.732 16.516 -99.200 -91.000 HIS 490 0.900 7.586 -0.007 9.892 -99.200 -91.000 TYR 492 0.840 10.913 4.098 9.239 -99.200 -91.000 TRP 494 1.040 17.845 10.041 8.375 -99.200 -91.000 TRP6 494 1.020 16.029 9.444 9.794 -99.200 -91.000 HIS 495 0.900 25.688 7.059 7.582 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gxfB1 ALA 1 HA -0.02 0.31 0.15 -0.75 4.34 4.02 3gxfB1 ALA 1 HB3 0.02 -0.05 0.03 -0.04 1.41 1.36 3gxfB1 ARG 2 H -0.10 0.17 0.23 -0.55 8.46 8.20 3gxfB1 ARG 2 HA -0.01 0.14 0.45 -0.75 4.34 4.16 3gxfB1 ARG 2 HB2 -0.39 -0.02 0.02 -0.04 1.90 1.47 3gxfB1 ARG 2 HB3 -0.34 -0.05 0.08 -0.04 1.80 1.45 3gxfB1 ARG 2 HG2 -0.13 0.09 -0.02 -0.04 1.67 1.57 3gxfB1 ARG 2 HG3 -0.19 0.03 -0.01 -0.04 1.67 1.46 3gxfB1 ARG 2 HD2 -0.28 0.04 0.02 -0.04 3.22 2.96 3gxfB1 ARG 2 HD3 -0.79 -0.14 0.02 -0.04 3.22 2.27 3gxfB1 PRO 3 HA 0.00 0.12 0.51 -0.51 4.44 4.56 3gxfB1 PRO 3 HB2 0.02 0.11 0.06 -0.04 2.28 2.44 3gxfB1 PRO 3 HB3 0.02 0.01 0.10 -0.04 2.02 2.11 3gxfB1 PRO 3 HG2 0.09 0.02 -0.04 -0.04 2.03 2.05 3gxfB1 PRO 3 HG3 0.04 0.01 0.04 -0.04 2.03 2.08 3gxfB1 PRO 3 HD2 0.18 0.05 0.13 -0.04 3.68 4.01 3gxfB1 PRO 3 HD3 0.05 0.20 0.03 -0.04 3.65 3.89 3gxfB1 CYS 4 H -0.00 0.11 0.18 -0.55 8.50 8.24 3gxfB1 CYS 4 HA 0.05 0.00 0.55 -0.75 4.58 4.43 3gxfB1 CYS 4 HB2 -0.06 0.04 0.11 -0.04 2.97 3.02 3gxfB1 CYS 4 HB3 -0.04 0.00 0.18 -0.04 2.97 3.07 3gxfB1 ILE 5 H 0.06 0.16 0.20 -0.55 8.25 8.11 3gxfB1 ILE 5 HA -0.07 0.24 0.92 -0.75 4.18 4.51 3gxfB1 ILE 5 HB -0.18 0.08 0.22 -0.04 1.89 1.97 3gxfB1 ILE 5 HG12 -0.25 -0.03 0.04 -0.04 1.49 1.20 3gxfB1 ILE 5 HG13 -0.20 0.11 -0.05 -0.04 1.21 1.03 3gxfB1 ILE 5 HG23 -0.12 -0.03 -0.07 -0.04 0.93 0.66 3gxfB1 ILE 5 HD13 -1.09 -0.01 -0.03 -0.04 0.88 -0.29 3gxfB1 PRO 6 HA 0.01 0.40 0.51 -0.51 4.44 4.85 3gxfB1 PRO 6 HB2 -0.02 -0.05 -0.03 -0.04 2.28 2.14 3gxfB1 PRO 6 HB3 -0.02 0.06 0.05 -0.04 2.02 2.08 3gxfB1 PRO 6 HG2 -0.04 -0.03 0.05 -0.04 2.03 1.97 3gxfB1 PRO 6 HG3 -0.03 0.06 0.06 -0.04 2.03 2.07 3gxfB1 PRO 6 HD2 -0.06 0.05 0.19 -0.04 3.68 3.82 3gxfB1 PRO 6 HD3 -0.04 0.40 0.09 -0.04 3.65 4.06 3gxfB1 LYS 7 H 0.04 0.46 0.31 -0.55 8.42 8.67 3gxfB1 LYS 7 HA -0.09 0.10 0.50 -0.75 4.32 4.08 3gxfB1 LYS 7 HB2 -0.03 0.13 -0.07 -0.04 1.87 1.86 3gxfB1 LYS 7 HB3 0.05 -0.11 -0.03 -0.04 1.79 1.66 3gxfB1 LYS 7 HG2 -0.79 0.02 -0.22 -0.04 1.46 0.43 3gxfB1 LYS 7 HG3 -0.31 -0.01 0.11 -0.04 1.46 1.21 3gxfB1 LYS 7 HD2 -0.09 0.03 -0.02 -0.04 1.69 1.58 3gxfB1 LYS 7 HD3 -0.10 -0.06 -0.07 -0.04 1.68 1.40 3gxfB1 LYS 7 HE2 -0.92 0.00 -0.03 -0.04 2.99 2.00 3gxfB1 LYS 7 HE3 -0.35 0.02 0.02 -0.04 2.99 2.64 3gxfB1 SER 8 H -0.15 0.19 0.14 -0.55 8.46 8.09 3gxfB1 SER 8 HA 0.06 0.22 0.97 -0.75 4.49 4.99 3gxfB1 SER 8 HB2 -0.04 0.06 0.04 -0.04 3.95 3.97 3gxfB1 SER 8 HB3 -0.08 0.03 0.03 -0.04 3.93 3.86 3gxfB1 PHE 9 H 0.29 0.20 0.18 -0.55 8.34 8.45 3gxfB1 PHE 9 HA 0.02 0.18 0.64 -0.75 4.62 4.71 3gxfB1 PHE 9 HB2 0.10 0.12 0.05 -0.04 3.15 3.37 3gxfB1 PHE 9 HB3 0.14 -0.01 0.17 -0.04 3.06 3.32 3gxfB1 PHE 9 HD2 -0.08 0.01 -0.17 -0.04 7.28 7.00 3gxfB1 PHE 9 HE2 -0.33 -0.01 -0.11 -0.04 7.38 6.89 3gxfB1 PHE 9 HZ -0.82 0.01 -0.10 -0.04 7.32 6.37 3gxfB1 GLY 10 H 0.12 0.07 0.11 -0.55 8.43 8.18 3gxfB1 GLY 10 HA2 -0.01 0.03 0.28 -0.51 4.01 3.80 3gxfB1 GLY 10 HA3 -0.07 0.16 0.51 -0.51 4.01 4.10 3gxfB1 TYR 11 H 0.36 0.02 -0.06 -0.55 8.29 8.06 3gxfB1 TYR 11 HA 0.04 0.17 0.70 -0.75 4.56 4.72 3gxfB1 TYR 11 HB2 0.06 0.22 -0.20 -0.04 3.06 3.10 3gxfB1 TYR 11 HB3 0.05 -0.19 0.01 -0.04 2.98 2.80 3gxfB1 TYR 11 HD2 0.06 -0.06 -0.19 -0.04 7.15 6.91 3gxfB1 TYR 11 HE2 0.04 0.05 -0.01 -0.04 6.85 6.89 3gxfB1 SER 12 H 0.18 0.01 0.13 -0.55 8.46 8.23 3gxfB1 SER 12 HA 0.05 0.12 0.27 -0.75 4.49 4.17 3gxfB1 SER 12 HB2 0.05 0.08 0.18 -0.04 3.95 4.22 3gxfB1 SER 12 HB3 0.06 0.02 0.18 -0.04 3.93 4.15 3gxfB1 SER 13 H 0.16 0.20 -0.42 -0.55 8.46 7.85 3gxfB1 SER 13 HA 0.05 0.16 0.75 -0.75 4.49 4.70 3gxfB1 SER 13 HB2 0.22 -0.21 -0.32 -0.04 3.95 3.60 3gxfB1 SER 13 HB3 0.29 0.08 -0.04 -0.04 3.93 4.21 3gxfB1 VAL 14 H 0.09 0.20 0.20 -0.55 8.24 8.18 3gxfB1 VAL 14 HA 0.11 0.16 0.65 -0.75 4.13 4.30 3gxfB1 VAL 14 HB 0.04 0.03 0.11 -0.04 2.12 2.26 3gxfB1 VAL 14 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 3gxfB1 VAL 14 HG23 0.02 0.02 0.01 -0.04 0.95 0.95 3gxfB1 VAL 15 H 0.14 0.48 0.34 -0.55 8.24 8.66 3gxfB1 VAL 15 HA 0.15 0.25 0.90 -0.75 4.13 4.68 3gxfB1 VAL 15 HB 0.19 0.01 -0.04 -0.04 2.12 2.23 3gxfB1 VAL 15 HG13 0.02 -0.03 -0.12 -0.04 0.97 0.81 3gxfB1 VAL 15 HG23 0.17 0.03 -0.17 -0.04 0.95 0.93 3gxfB1 CYS 16 H 0.16 0.44 0.25 -0.55 8.50 8.80 3gxfB1 CYS 16 HA 0.05 0.22 0.68 -0.75 4.58 4.77 3gxfB1 CYS 16 HB2 0.13 -0.03 0.19 -0.04 2.97 3.22 3gxfB1 CYS 16 HB3 0.05 -0.01 0.07 -0.04 2.97 3.05 3gxfB1 VAL 17 H 0.04 0.92 0.30 -0.55 8.24 8.95 3gxfB1 VAL 17 HA 0.10 0.08 0.63 -0.75 4.13 4.19 3gxfB1 VAL 17 HB -0.01 0.03 0.08 -0.04 2.12 2.18 3gxfB1 VAL 17 HG13 0.04 -0.02 -0.10 -0.04 0.97 0.85 3gxfB1 VAL 17 HG23 0.17 0.02 -0.12 -0.04 0.95 0.97 3gxfB1 CYS 18 H -0.44 0.59 0.48 -0.55 8.50 8.59 3gxfB1 CYS 18 HA -0.20 0.21 0.95 -0.75 4.58 4.78 3gxfB1 CYS 18 HB2 -2.27 -0.10 0.10 -0.04 2.97 0.65 3gxfB1 CYS 18 HB3 -0.69 0.19 0.19 -0.04 2.97 2.62 3gxfB1 ASN 19 H -0.13 0.53 0.33 -0.55 8.53 8.72 3gxfB1 ASN 19 HA -0.12 0.29 1.03 -0.75 4.76 5.20 3gxfB1 ASN 19 HB2 -0.04 0.01 0.25 -0.04 2.88 3.07 3gxfB1 ASN 19 HB3 -0.08 0.04 -0.08 -0.04 2.79 2.63 3gxfB1 ASN 19 HD21 -0.02 0.01 -0.01 -0.04 7.03 6.98 3gxfB1 ASN 19 HD22 -0.04 0.05 -0.03 -0.04 7.74 7.68 3gxfB1 ALA 20 H -0.00 0.20 0.23 -0.55 8.40 8.28 3gxfB1 ALA 20 HA 0.04 0.08 0.25 -0.75 4.34 3.96 3gxfB1 ALA 20 HB3 0.02 0.00 0.11 -0.04 1.41 1.50 3gxfB1 THR 21 H 0.02 -0.07 -0.16 -0.55 8.28 7.52 3gxfB1 THR 21 HA 0.02 0.29 0.99 -0.75 4.39 4.94 3gxfB1 THR 21 HB 0.03 0.04 0.06 -0.04 4.32 4.41 3gxfB1 THR 21 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.09 3gxfB1 TYR 22 H 0.07 -0.06 -0.04 -0.55 8.29 7.71 3gxfB1 TYR 22 HA -0.04 0.25 0.88 -0.75 4.56 4.89 3gxfB1 TYR 22 HB2 -0.05 -0.02 -0.09 -0.04 3.06 2.85 3gxfB1 TYR 22 HB3 -0.07 -0.09 0.04 -0.04 2.98 2.82 3gxfB1 TYR 22 HD2 -0.07 -0.01 -0.22 -0.04 7.15 6.81 3gxfB1 TYR 22 HE2 -0.05 -0.00 -0.04 -0.04 6.85 6.72 3gxfB1 CYS 23 H -0.72 0.31 0.07 -0.55 8.50 7.61 3gxfB1 CYS 23 HA -0.03 0.02 0.44 -0.75 4.58 4.25 3gxfB1 CYS 23 HB2 -0.08 0.04 -0.18 -0.04 2.97 2.71 3gxfB1 CYS 23 HB3 -0.09 0.05 -0.09 -0.04 2.97 2.79 3gxfB1 ASP 24 H -0.00 0.02 0.05 -0.55 8.40 7.93 3gxfB1 ASP 24 HA -0.14 0.16 0.30 -0.75 4.63 4.20 3gxfB1 ASP 24 HB2 -0.05 0.10 -0.12 -0.04 2.71 2.60 3gxfB1 ASP 24 HB3 0.06 0.03 -0.34 -0.04 2.70 2.41 3gxfB1 SER 25 H -0.16 0.30 0.43 -0.55 8.46 8.48 3gxfB1 SER 25 HA -0.15 0.19 0.75 -0.75 4.49 4.53 3gxfB1 SER 25 HB2 -0.02 0.08 0.12 -0.04 3.95 4.08 3gxfB1 SER 25 HB3 -0.09 0.03 -0.18 -0.04 3.93 3.65 3gxfB1 PHE 26 H 0.10 0.80 0.32 -0.55 8.34 9.02 3gxfB1 PHE 26 HA 0.05 0.02 0.91 -0.75 4.62 4.85 3gxfB1 PHE 26 HB2 -0.00 0.04 0.09 -0.04 3.15 3.24 3gxfB1 PHE 26 HB3 0.05 0.13 0.09 -0.04 3.06 3.30 3gxfB1 PHE 26 HD2 0.08 0.07 -0.12 -0.04 7.28 7.26 3gxfB1 PHE 26 HE2 0.10 0.04 -0.09 -0.04 7.38 7.39 3gxfB1 PHE 26 HZ 0.03 -0.16 -0.11 -0.04 7.32 7.04 3gxfB1 ASP 27 H 0.19 0.03 0.16 -0.55 8.40 8.24 3gxfB1 ASP 27 HA 0.07 0.08 0.68 -0.75 4.63 4.71 3gxfB1 ASP 27 HB2 0.10 -0.05 0.09 -0.04 2.71 2.81 3gxfB1 ASP 27 HB3 0.05 0.01 0.09 -0.04 2.70 2.80 3gxfB1 PRO 28 HA 0.01 0.08 0.37 -0.51 4.44 4.40 3gxfB1 PRO 28 HB2 0.00 -0.01 0.00 -0.04 2.28 2.24 3gxfB1 PRO 28 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 3gxfB1 PRO 28 HG2 0.02 -0.03 0.07 -0.04 2.03 2.04 3gxfB1 PRO 28 HG3 0.02 0.02 0.07 -0.04 2.03 2.10 3gxfB1 PRO 28 HD2 0.03 0.04 0.18 -0.04 3.68 3.89 3gxfB1 PRO 28 HD3 0.04 0.16 0.18 -0.04 3.65 3.98 3gxfB1 PRO 29 HA -0.03 0.08 0.49 -0.51 4.44 4.48 3gxfB1 PRO 29 HB2 -0.18 -0.06 -0.06 -0.04 2.28 1.94 3gxfB1 PRO 29 HB3 -0.10 0.07 0.08 -0.04 2.02 2.03 3gxfB1 PRO 29 HG2 -0.08 -0.04 0.08 -0.04 2.03 1.94 3gxfB1 PRO 29 HG3 -0.11 0.18 0.10 -0.04 2.03 2.16 3gxfB1 PRO 29 HD2 -0.04 -0.01 0.18 -0.04 3.68 3.78 3gxfB1 PRO 29 HD3 -0.03 0.20 0.14 -0.04 3.65 3.91 3gxfB1 THR 30 H -0.06 0.21 0.15 -0.55 8.28 8.03 3gxfB1 THR 30 HA -0.29 0.15 0.57 -0.75 4.39 4.06 3gxfB1 THR 30 HB -0.04 0.04 -0.17 -0.04 4.32 4.12 3gxfB1 THR 30 HG23 -0.00 -0.03 0.05 -0.04 1.22 1.20 3gxfB1 PHE 31 H -0.17 0.09 0.06 -0.55 8.34 7.76 3gxfB1 PHE 31 HA -0.06 0.16 0.68 -0.75 4.62 4.64 3gxfB1 PHE 31 HB2 -0.24 -0.06 -0.00 -0.04 3.15 2.80 3gxfB1 PHE 31 HB3 -0.84 0.06 0.01 -0.04 3.06 2.25 3gxfB1 PHE 31 HD2 0.14 0.00 -0.02 -0.04 7.28 7.36 3gxfB1 PHE 31 HE2 0.12 0.00 -0.05 -0.04 7.38 7.41 3gxfB1 PHE 31 HZ 0.09 0.01 -0.05 -0.04 7.32 7.33 3gxfB1 PRO 32 HA 0.00 0.06 0.59 -0.51 4.44 4.58 3gxfB1 PRO 32 HB2 0.06 0.14 -0.33 -0.04 2.28 2.12 3gxfB1 PRO 32 HB3 0.03 0.02 -0.16 -0.04 2.02 1.87 3gxfB1 PRO 32 HG2 0.17 -0.10 0.04 -0.04 2.03 2.10 3gxfB1 PRO 32 HG3 0.19 0.15 -0.01 -0.04 2.03 2.33 3gxfB1 PRO 32 HD2 0.10 -0.00 0.11 -0.04 3.68 3.85 3gxfB1 PRO 32 HD3 0.09 0.21 0.09 -0.04 3.65 4.00 3gxfB1 ALA 33 H 0.00 0.08 0.08 -0.55 8.40 8.01 3gxfB1 ALA 33 HA 0.00 0.00 0.40 -0.75 4.34 3.98 3gxfB1 ALA 33 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 3gxfB1 LEU 34 H 0.04 0.07 0.16 -0.55 8.37 8.09 3gxfB1 LEU 34 HA 0.13 0.07 0.43 -0.75 4.35 4.23 3gxfB1 LEU 34 HB2 0.07 -0.01 0.16 -0.04 1.64 1.81 3gxfB1 LEU 34 HB3 0.05 -0.01 0.06 -0.04 1.64 1.70 3gxfB1 LEU 34 HG 0.06 0.04 -0.10 -0.04 1.64 1.60 3gxfB1 LEU 34 HD13 0.12 0.02 -0.20 -0.04 0.93 0.83 3gxfB1 LEU 34 HD23 0.05 -0.01 -0.01 -0.04 0.89 0.88 3gxfB1 GLY 35 H 0.11 0.20 0.15 -0.55 8.43 8.34 3gxfB1 GLY 35 HA2 0.05 0.07 0.40 -0.51 4.01 4.02 3gxfB1 GLY 35 HA3 0.04 0.11 0.76 -0.51 4.01 4.41 3gxfB1 THR 36 H 0.08 0.52 -0.10 -0.55 8.28 8.23 3gxfB1 THR 36 HA 0.00 0.08 1.01 -0.75 4.39 4.72 3gxfB1 THR 36 HB -0.12 0.13 0.19 -0.04 4.32 4.48 3gxfB1 THR 36 HG23 -0.02 0.00 -0.22 -0.04 1.22 0.95 3gxfB1 PHE 37 H -0.33 0.36 0.23 -0.55 8.34 8.04 3gxfB1 PHE 37 HA 0.22 0.29 1.07 -0.75 4.62 5.44 3gxfB1 PHE 37 HB2 0.30 0.10 0.04 -0.04 3.15 3.55 3gxfB1 PHE 37 HB3 0.01 -0.05 -0.12 -0.04 3.06 2.86 3gxfB1 PHE 37 HD2 0.09 0.11 -0.48 -0.04 7.28 6.95 3gxfB1 PHE 37 HE2 0.08 0.08 -0.16 -0.04 7.38 7.34 3gxfB1 PHE 37 HZ 0.04 0.05 -0.08 -0.04 7.32 7.28 3gxfB1 SER 38 H 0.33 0.77 0.45 -0.55 8.46 9.46 3gxfB1 SER 38 HA -0.07 0.24 1.09 -0.75 4.49 5.00 3gxfB1 SER 38 HB2 0.12 -0.01 0.23 -0.04 3.95 4.25 3gxfB1 SER 38 HB3 -0.02 0.03 -0.01 -0.04 3.93 3.89 3gxfB1 ARG 39 H -0.13 0.74 0.36 -0.55 8.46 8.88 3gxfB1 ARG 39 HA -0.20 0.39 1.10 -0.75 4.34 4.87 3gxfB1 ARG 39 HB2 0.21 -0.02 -0.09 -0.04 1.90 1.96 3gxfB1 ARG 39 HB3 0.01 -0.08 0.01 -0.04 1.80 1.69 3gxfB1 ARG 39 HG2 -0.48 0.08 -0.33 -0.04 1.67 0.89 3gxfB1 ARG 39 HG3 -0.80 -0.02 -0.07 -0.04 1.67 0.73 3gxfB1 ARG 39 HD2 -0.14 -0.04 -0.11 -0.04 3.22 2.89 3gxfB1 ARG 39 HD3 -0.49 -0.03 -0.13 -0.04 3.22 2.53 3gxfB1 TYR 40 H -0.09 0.61 0.33 -0.55 8.29 8.60 3gxfB1 TYR 40 HA -0.03 0.36 0.69 -0.75 4.56 4.83 3gxfB1 TYR 40 HB2 -0.11 -0.05 0.09 -0.04 3.06 2.95 3gxfB1 TYR 40 HB3 0.06 -0.08 -0.14 -0.04 2.98 2.78 3gxfB1 TYR 40 HD2 -0.15 0.05 -0.26 -0.04 7.15 6.76 3gxfB1 TYR 40 HE2 -0.00 0.02 -0.08 -0.04 6.85 6.75 3gxfB1 GLU 41 H 0.13 0.34 0.16 -0.55 8.60 8.68 3gxfB1 GLU 41 HA 0.20 0.33 1.11 -0.75 4.29 5.18 3gxfB1 GLU 41 HB2 -0.35 0.03 -0.14 -0.04 2.09 1.59 3gxfB1 GLU 41 HB3 -0.03 0.05 0.02 -0.04 1.99 1.99 3gxfB1 GLU 41 HG2 0.12 -0.14 -0.36 -0.04 2.34 1.92 3gxfB1 GLU 41 HG3 0.30 0.09 -0.12 -0.04 2.34 2.56 3gxfB1 SER 42 H 0.29 0.76 0.37 -0.55 8.46 9.33 3gxfB1 SER 42 HA 0.23 0.28 0.62 -0.75 4.49 4.86 3gxfB1 SER 42 HB2 0.42 -0.03 0.10 -0.04 3.95 4.40 3gxfB1 SER 42 HB3 0.52 0.07 0.10 -0.04 3.93 4.58 3gxfB1 THR 43 H 0.02 0.48 0.28 -0.55 8.28 8.51 3gxfB1 THR 43 HA -0.18 0.33 1.11 -0.75 4.39 4.90 3gxfB1 THR 43 HB -0.17 0.09 0.20 -0.04 4.32 4.40 3gxfB1 THR 43 HG23 0.04 0.03 -0.17 -0.04 1.22 1.08 3gxfB1 ARG 44 H -1.05 0.68 0.28 -0.55 8.46 7.81 3gxfB1 ARG 44 HA -1.44 0.01 0.59 -0.75 4.34 2.75 3gxfB1 ARG 44 HB2 -1.06 0.05 0.21 -0.04 1.90 1.06 3gxfB1 ARG 44 HB3 -0.41 0.02 0.09 -0.04 1.80 1.46 3gxfB1 ARG 44 HG2 -0.31 0.11 0.19 -0.04 1.67 1.62 3gxfB1 ARG 44 HG3 -0.51 -0.18 0.08 -0.04 1.67 1.02 3gxfB1 ARG 44 HD2 -0.16 0.12 0.08 -0.04 3.22 3.22 3gxfB1 ARG 44 HD3 -0.11 -0.18 0.09 -0.04 3.22 2.98 3gxfB1 SER 45 H -0.28 0.12 -0.10 -0.55 8.46 7.64 3gxfB1 SER 45 HA -0.13 0.11 0.40 -0.75 4.49 4.12 3gxfB1 SER 45 HB2 -0.07 0.03 0.10 -0.04 3.95 3.97 3gxfB1 SER 45 HB3 -0.09 0.01 0.10 -0.04 3.93 3.91 3gxfB1 GLY 46 H -0.18 0.15 -0.37 -0.55 8.43 7.48 3gxfB1 GLY 46 HA2 -0.06 0.01 0.11 -0.51 4.01 3.56 3gxfB1 GLY 46 HA3 -0.06 0.17 0.70 -0.51 4.01 4.32 3gxfB1 ARG 47 H -0.06 -0.07 0.09 -0.55 8.46 7.86 3gxfB1 ARG 47 HA -0.01 0.14 0.59 -0.75 4.34 4.30 3gxfB1 ARG 47 HB2 0.02 -0.15 0.05 -0.04 1.90 1.78 3gxfB1 ARG 47 HB3 0.04 0.15 -0.05 -0.04 1.80 1.91 3gxfB1 ARG 47 HG2 -0.01 0.07 -0.04 -0.04 1.67 1.66 3gxfB1 ARG 47 HG3 -0.02 -0.06 -0.05 -0.04 1.67 1.50 3gxfB1 ARG 47 HD2 0.02 0.06 -0.06 -0.04 3.22 3.21 3gxfB1 ARG 47 HD3 0.00 0.03 -0.04 -0.04 3.22 3.17 3gxfB1 ARG 48 H -0.00 0.22 0.16 -0.55 8.46 8.29 3gxfB1 ARG 48 HA -0.02 0.07 1.02 -0.75 4.34 4.66 3gxfB1 ARG 48 HB2 -0.13 -0.02 0.17 -0.04 1.90 1.88 3gxfB1 ARG 48 HB3 -0.50 0.03 -0.03 -0.04 1.80 1.26 3gxfB1 ARG 48 HG2 -0.13 0.16 -0.39 -0.04 1.67 1.27 3gxfB1 ARG 48 HG3 -0.28 -0.04 -0.10 -0.04 1.67 1.21 3gxfB1 ARG 48 HD2 -1.34 -0.04 -0.09 -0.04 3.22 1.71 3gxfB1 ARG 48 HD3 -0.16 0.10 -0.08 -0.04 3.22 3.04 3gxfB1 MET 49 H 0.24 0.07 0.01 -0.55 8.47 8.25 3gxfB1 MET 49 HA 0.30 -0.04 0.07 -0.75 4.52 4.09 3gxfB1 MET 49 HB2 0.45 0.07 -0.10 -0.04 2.15 2.53 3gxfB1 MET 49 HB3 0.46 0.07 0.04 -0.04 2.03 2.56 3gxfB1 MET 49 HG2 -0.42 0.01 -0.12 -0.04 2.63 2.06 3gxfB1 MET 49 HG3 0.35 -0.15 -0.07 -0.04 2.56 2.65 3gxfB1 MET 49 HE3 -0.30 0.04 -0.27 -0.04 2.10 1.53 3gxfB1 GLU 50 H 0.15 0.36 -0.01 -0.55 8.60 8.56 3gxfB1 GLU 50 HA 0.15 0.32 1.18 -0.75 4.29 5.19 3gxfB1 GLU 50 HB2 0.02 0.05 0.06 -0.04 2.09 2.18 3gxfB1 GLU 50 HB3 0.05 0.04 0.03 -0.04 1.99 2.07 3gxfB1 GLU 50 HG2 0.05 -0.03 0.01 -0.04 2.34 2.32 3gxfB1 GLU 50 HG3 0.01 -0.01 -0.05 -0.04 2.34 2.25 3gxfB1 LEU 51 H -0.03 0.14 0.24 -0.55 8.37 8.18 3gxfB1 LEU 51 HA -0.56 0.34 0.66 -0.75 4.35 4.02 3gxfB1 LEU 51 HB2 -0.35 0.04 0.11 -0.04 1.64 1.40 3gxfB1 LEU 51 HB3 -0.11 -0.06 0.18 -0.04 1.64 1.61 3gxfB1 LEU 51 HG -0.21 -0.05 -0.16 -0.04 1.64 1.19 3gxfB1 LEU 51 HD13 -0.50 0.02 0.00 -0.04 0.93 0.41 3gxfB1 LEU 51 HD23 -0.02 -0.00 -0.02 -0.04 0.89 0.81 3gxfB1 SER 52 H -0.26 0.64 0.48 -0.55 8.46 8.77 3gxfB1 SER 52 HA -0.12 0.09 0.30 -0.75 4.49 4.01 3gxfB1 SER 52 HB2 -0.08 -0.02 0.21 -0.04 3.95 4.02 3gxfB1 SER 52 HB3 -0.08 0.05 0.17 -0.04 3.93 4.03 3gxfB1 MET 53 H -0.15 0.28 0.28 -0.55 8.47 8.33 3gxfB1 MET 53 HA -0.38 0.38 1.04 -0.75 4.52 4.80 3gxfB1 MET 53 HB2 -0.15 0.02 -0.09 -0.04 2.15 1.88 3gxfB1 MET 53 HB3 -0.15 -0.09 0.05 -0.04 2.03 1.80 3gxfB1 MET 53 HG2 -0.28 0.23 0.21 -0.04 2.63 2.75 3gxfB1 MET 53 HG3 -0.12 -0.09 -0.01 -0.04 2.56 2.30 3gxfB1 MET 53 HE3 -0.06 -0.02 -0.04 -0.04 2.10 1.93 3gxfB1 GLY 54 H -1.11 0.45 0.36 -0.55 8.43 7.58 3gxfB1 GLY 54 HA2 -0.23 0.10 0.68 -0.51 4.01 4.05 3gxfB1 GLY 54 HA3 -0.42 0.04 0.41 -0.51 4.01 3.53 3gxfB1 PRO 55 HA -0.02 0.24 0.94 -0.51 4.44 5.09 3gxfB1 PRO 55 HB2 0.03 0.06 -0.05 -0.04 2.28 2.28 3gxfB1 PRO 55 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 3gxfB1 PRO 55 HG2 0.05 -0.01 0.10 -0.04 2.03 2.14 3gxfB1 PRO 55 HG3 0.01 0.00 0.09 -0.04 2.03 2.10 3gxfB1 PRO 55 HD2 0.06 0.10 0.29 -0.04 3.68 4.09 3gxfB1 PRO 55 HD3 -0.04 0.11 0.23 -0.04 3.65 3.91 3gxfB1 ILE 56 H 0.05 0.95 0.31 -0.55 8.25 9.01 3gxfB1 ILE 56 HA 0.03 0.17 0.81 -0.75 4.18 4.44 3gxfB1 ILE 56 HB 0.01 -0.01 0.00 -0.04 1.89 1.86 3gxfB1 ILE 56 HG12 -0.29 -0.03 -0.29 -0.04 1.49 0.84 3gxfB1 ILE 56 HG13 0.16 -0.08 -0.44 -0.04 1.21 0.80 3gxfB1 ILE 56 HG23 -0.12 0.01 -0.48 -0.04 0.93 0.30 3gxfB1 ILE 56 HD13 0.02 -0.03 -0.26 -0.04 0.88 0.56 3gxfB1 GLN 57 H 0.05 0.51 0.20 -0.55 8.47 8.68 3gxfB1 GLN 57 HA 0.05 0.02 0.48 -0.75 4.36 4.16 3gxfB1 GLN 57 HB2 0.13 -0.04 0.00 -0.04 2.15 2.20 3gxfB1 GLN 57 HB3 0.05 -0.09 0.14 -0.04 2.02 2.07 3gxfB1 GLN 57 HG2 0.06 0.14 0.11 -0.04 2.40 2.67 3gxfB1 GLN 57 HG3 0.04 -0.03 0.04 -0.04 2.39 2.40 3gxfB1 GLN 57 HE21 0.03 -0.03 0.04 -0.04 6.97 6.96 3gxfB1 GLN 57 HE22 0.05 0.02 0.06 -0.04 7.69 7.78 3gxfB1 ALA 58 H 0.06 0.07 0.22 -0.55 8.40 8.20 3gxfB1 ALA 58 HA 0.10 0.22 0.67 -0.75 4.34 4.58 3gxfB1 ALA 58 HB3 0.05 -0.01 0.13 -0.04 1.41 1.53 3gxfB1 ASN 59 H 0.03 0.10 0.04 -0.55 8.53 8.16 3gxfB1 ASN 59 HA -0.04 0.24 0.71 -0.75 4.76 4.92 3gxfB1 ASN 59 HB2 -0.12 -0.03 0.11 -0.04 2.88 2.80 3gxfB1 ASN 59 HB3 0.01 0.06 -0.17 -0.04 2.79 2.65 3gxfB1 ASN 59 HD21 -0.03 -0.01 -0.07 -0.04 7.03 6.88 3gxfB1 ASN 59 HD22 -0.01 0.01 -0.10 -0.04 7.74 7.60 3gxfB1 HIS 60 H -0.48 0.27 0.13 -0.55 8.41 7.79 3gxfB1 HIS 60 HA -0.33 0.12 0.80 -0.75 4.63 4.46 3gxfB1 HIS 60 HB2 -0.87 0.05 -0.26 -0.04 3.26 2.14 3gxfB1 HIS 60 HB3 -1.70 -0.01 -0.11 -0.04 3.20 1.35 3gxfB1 HIS 60 HD2 -0.14 0.00 -0.04 -0.04 6.97 6.74 3gxfB1 HIS 60 HE1 -0.04 -0.02 -0.42 -0.04 7.75 7.23 3gxfB1 THR 61 H -0.35 0.23 0.15 -0.55 8.28 7.77 3gxfB1 THR 61 HA -0.46 0.25 0.75 -0.75 4.39 4.18 3gxfB1 THR 61 HB -0.17 -0.04 0.02 -0.04 4.32 4.09 3gxfB1 THR 61 HG23 -0.15 -0.00 -0.14 -0.04 1.22 0.89 3gxfB1 GLY 62 H -0.23 0.15 0.11 -0.55 8.43 7.91 3gxfB1 GLY 62 HA2 -0.08 0.03 0.38 -0.51 4.01 3.83 3gxfB1 GLY 62 HA3 -0.08 0.09 0.39 -0.51 4.01 3.90 3gxfB1 THR 63 H -0.00 0.18 0.02 -0.55 8.28 7.92 3gxfB1 THR 63 HA 0.00 0.10 0.31 -0.75 4.39 4.05 3gxfB1 THR 63 HB -0.01 0.06 0.05 -0.04 4.32 4.39 3gxfB1 THR 63 HG23 -0.03 0.01 -0.05 -0.04 1.22 1.11 3gxfB1 GLY 64 H 0.09 0.04 -0.05 -0.55 8.43 7.96 3gxfB1 GLY 64 HA2 0.03 0.14 0.59 -0.51 4.01 4.26 3gxfB1 GLY 64 HA3 0.06 0.07 0.24 -0.51 4.01 3.86 3gxfB1 LEU 65 H 0.01 0.25 0.15 -0.55 8.37 8.23 3gxfB1 LEU 65 HA 0.02 0.03 0.49 -0.75 4.35 4.14 3gxfB1 LEU 65 HB2 0.01 0.04 0.08 -0.04 1.64 1.73 3gxfB1 LEU 65 HB3 -0.00 0.12 0.18 -0.04 1.64 1.89 3gxfB1 LEU 65 HG -0.00 -0.02 -0.34 -0.04 1.64 1.24 3gxfB1 LEU 65 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.88 3gxfB1 LEU 65 HD23 0.01 -0.00 -0.10 -0.04 0.89 0.75 3gxfB1 LEU 66 H 0.02 0.08 0.19 -0.55 8.37 8.12 3gxfB1 LEU 66 HA -0.05 0.35 0.98 -0.75 4.35 4.88 3gxfB1 LEU 66 HB2 0.05 0.01 -0.21 -0.04 1.64 1.45 3gxfB1 LEU 66 HB3 0.05 -0.05 0.09 -0.04 1.64 1.69 3gxfB1 LEU 66 HG 0.03 0.03 -0.42 -0.04 1.64 1.23 3gxfB1 LEU 66 HD13 0.05 0.03 -0.26 -0.04 0.93 0.70 3gxfB1 LEU 66 HD23 0.15 -0.01 -0.13 -0.04 0.89 0.86 3gxfB1 LEU 67 H -0.05 0.53 0.22 -0.55 8.37 8.53 3gxfB1 LEU 67 HA 0.00 0.28 0.85 -0.75 4.35 4.72 3gxfB1 LEU 67 HB2 -0.03 -0.03 0.06 -0.04 1.64 1.61 3gxfB1 LEU 67 HB3 0.01 0.05 -0.14 -0.04 1.64 1.52 3gxfB1 LEU 67 HG -0.02 -0.04 -0.17 -0.04 1.64 1.37 3gxfB1 LEU 67 HD13 0.02 0.00 -0.18 -0.04 0.93 0.72 3gxfB1 LEU 67 HD23 0.01 -0.00 -0.18 -0.04 0.89 0.68 3gxfB1 THR 68 H 0.01 0.84 0.25 -0.55 8.28 8.83 3gxfB1 THR 68 HA -0.03 0.16 1.06 -0.75 4.39 4.83 3gxfB1 THR 68 HB 0.02 -0.07 0.08 -0.04 4.32 4.30 3gxfB1 THR 68 HG23 -0.01 0.05 -0.10 -0.04 1.22 1.12 3gxfB1 LEU 69 H 0.01 0.78 0.37 -0.55 8.37 8.98 3gxfB1 LEU 69 HA 0.07 0.18 0.65 -0.75 4.35 4.51 3gxfB1 LEU 69 HB2 0.17 0.00 0.10 -0.04 1.64 1.87 3gxfB1 LEU 69 HB3 0.09 -0.09 0.26 -0.04 1.64 1.85 3gxfB1 LEU 69 HG 0.07 -0.04 -0.13 -0.04 1.64 1.51 3gxfB1 LEU 69 HD13 0.12 0.05 -0.04 -0.04 0.93 1.02 3gxfB1 LEU 69 HD23 0.17 -0.01 -0.03 -0.04 0.89 0.97 3gxfB1 GLN 70 H 0.06 0.61 0.04 -0.55 8.47 8.64 3gxfB1 GLN 70 HA 0.03 0.22 0.89 -0.75 4.36 4.75 3gxfB1 GLN 70 HB2 0.07 -0.08 0.23 -0.04 2.15 2.33 3gxfB1 GLN 70 HB3 0.03 -0.04 0.12 -0.04 2.02 2.09 3gxfB1 GLN 70 HG2 0.03 0.14 -0.29 -0.04 2.40 2.24 3gxfB1 GLN 70 HG3 0.05 0.05 -0.33 -0.04 2.39 2.12 3gxfB1 GLN 70 HE21 0.04 -0.01 -0.03 -0.04 6.97 6.92 3gxfB1 GLN 70 HE22 0.03 0.05 -0.06 -0.04 7.69 7.66 3gxfB1 PRO 71 HA 0.01 0.13 0.13 -0.51 4.44 4.20 3gxfB1 PRO 71 HB2 0.00 0.07 -0.05 -0.04 2.28 2.26 3gxfB1 PRO 71 HB3 0.02 0.06 0.04 -0.04 2.02 2.10 3gxfB1 PRO 71 HG2 0.01 0.02 0.02 -0.04 2.03 2.04 3gxfB1 PRO 71 HG3 0.03 -0.00 0.02 -0.04 2.03 2.04 3gxfB1 PRO 71 HD2 0.02 0.13 0.08 -0.04 3.68 3.87 3gxfB1 PRO 71 HD3 0.04 0.12 -0.27 -0.04 3.65 3.51 3gxfB1 GLU 72 H -0.01 0.01 -0.49 -0.55 8.60 7.57 3gxfB1 GLU 72 HA -0.03 0.17 0.48 -0.75 4.29 4.16 3gxfB1 GLU 72 HB2 -0.01 -0.03 -0.03 -0.04 2.09 1.97 3gxfB1 GLU 72 HB3 -0.02 0.01 0.07 -0.04 1.99 2.01 3gxfB1 GLU 72 HG2 -0.00 -0.05 -0.05 -0.04 2.34 2.19 3gxfB1 GLU 72 HG3 -0.01 -0.01 -0.02 -0.04 2.34 2.26 3gxfB1 GLN 73 H -0.04 0.38 -0.10 -0.55 8.47 8.16 3gxfB1 GLN 73 HA -0.20 0.10 0.88 -0.75 4.36 4.39 3gxfB1 GLN 73 HB2 0.00 -0.02 0.26 -0.04 2.15 2.36 3gxfB1 GLN 73 HB3 -0.15 0.03 0.04 -0.04 2.02 1.90 3gxfB1 GLN 73 HG2 -0.06 0.07 0.02 -0.04 2.40 2.38 3gxfB1 GLN 73 HG3 -0.02 -0.09 -0.07 -0.04 2.39 2.18 3gxfB1 GLN 73 HE21 0.04 -0.02 -0.01 -0.04 6.97 6.94 3gxfB1 GLN 73 HE22 0.02 0.00 -0.02 -0.04 7.69 7.64 3gxfB1 LYS 74 H -0.37 0.19 0.14 -0.55 8.42 7.83 3gxfB1 LYS 74 HA -0.21 0.25 0.75 -0.75 4.32 4.35 3gxfB1 LYS 74 HB2 -0.14 -0.05 0.08 -0.04 1.87 1.72 3gxfB1 LYS 74 HB3 -0.08 0.09 0.00 -0.04 1.79 1.76 3gxfB1 LYS 74 HG2 -0.07 0.12 -0.30 -0.04 1.46 1.16 3gxfB1 LYS 74 HG3 -0.10 -0.05 -0.43 -0.04 1.46 0.84 3gxfB1 LYS 74 HD2 -0.04 -0.07 -0.01 -0.04 1.69 1.52 3gxfB1 LYS 74 HD3 -0.03 0.02 -0.03 -0.04 1.68 1.59 3gxfB1 LYS 74 HE2 -0.03 -0.01 0.05 -0.04 2.99 2.96 3gxfB1 LYS 74 HE3 -0.02 -0.09 -0.00 -0.04 2.99 2.83 3gxfB1 PHE 75 H 0.05 0.60 0.15 -0.55 8.34 8.59 3gxfB1 PHE 75 HA 0.06 0.11 0.76 -0.75 4.62 4.79 3gxfB1 PHE 75 HB2 -0.01 0.07 0.09 -0.04 3.15 3.26 3gxfB1 PHE 75 HB3 0.00 -0.07 0.16 -0.04 3.06 3.11 3gxfB1 PHE 75 HD2 0.02 0.07 -0.25 -0.04 7.28 7.08 3gxfB1 PHE 75 HE2 0.00 -0.06 -0.23 -0.04 7.38 7.05 3gxfB1 PHE 75 HZ -0.01 -0.09 -0.11 -0.04 7.32 7.06 3gxfB1 GLN 76 H 0.23 0.07 0.15 -0.55 8.47 8.37 3gxfB1 GLN 76 HA 0.13 0.05 0.32 -0.75 4.36 4.10 3gxfB1 GLN 76 HB2 0.11 0.07 0.08 -0.04 2.15 2.36 3gxfB1 GLN 76 HB3 0.12 -0.05 0.12 -0.04 2.02 2.17 3gxfB1 GLN 76 HG2 0.08 -0.04 -0.35 -0.04 2.40 2.05 3gxfB1 GLN 76 HG3 0.08 0.13 -0.49 -0.04 2.39 2.07 3gxfB1 GLN 76 HE21 -0.06 0.27 0.12 -0.04 6.97 7.26 3gxfB1 GLN 76 HE22 0.02 0.40 -0.08 -0.04 7.69 8.00 3gxfB1 LYS 77 H 0.08 0.08 0.21 -0.55 8.42 8.24 3gxfB1 LYS 77 HA 0.06 0.33 0.92 -0.75 4.32 4.87 3gxfB1 LYS 77 HB2 0.06 -0.07 0.10 -0.04 1.87 1.91 3gxfB1 LYS 77 HB3 0.04 0.02 0.00 -0.04 1.79 1.81 3gxfB1 LYS 77 HG2 0.05 0.05 -0.05 -0.04 1.46 1.46 3gxfB1 LYS 77 HG3 0.05 -0.05 0.05 -0.04 1.46 1.46 3gxfB1 LYS 77 HD2 0.03 -0.07 0.02 -0.04 1.69 1.64 3gxfB1 LYS 77 HD3 0.03 0.20 0.01 -0.04 1.68 1.88 3gxfB1 LYS 77 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 3gxfB1 LYS 77 HE3 0.03 0.01 -0.01 -0.04 2.99 2.97 3gxfB1 VAL 78 H 0.04 0.58 0.19 -0.55 8.24 8.50 3gxfB1 VAL 78 HA 0.03 0.11 0.62 -0.75 4.13 4.13 3gxfB1 VAL 78 HB 0.06 0.01 0.11 -0.04 2.12 2.27 3gxfB1 VAL 78 HG13 0.03 0.00 -0.24 -0.04 0.97 0.72 3gxfB1 VAL 78 HG23 0.10 0.00 -0.12 -0.04 0.95 0.89 3gxfB1 LYS 79 H -0.01 0.62 0.37 -0.55 8.42 8.84 3gxfB1 LYS 79 HA -0.14 0.09 0.85 -0.75 4.32 4.37 3gxfB1 LYS 79 HB2 -0.09 0.01 0.04 -0.04 1.87 1.78 3gxfB1 LYS 79 HB3 -0.06 -0.07 -0.01 -0.04 1.79 1.61 3gxfB1 LYS 79 HG2 -1.21 -0.08 -0.16 -0.04 1.46 -0.04 3gxfB1 LYS 79 HG3 -0.66 0.04 -0.30 -0.04 1.46 0.50 3gxfB1 LYS 79 HD2 -0.35 0.04 0.03 -0.04 1.69 1.37 3gxfB1 LYS 79 HD3 -0.61 -0.02 -0.06 -0.04 1.68 0.95 3gxfB1 LYS 79 HE2 -2.20 -0.07 -0.08 -0.04 2.99 0.59 3gxfB1 LYS 79 HE3 -0.73 0.05 -0.03 -0.04 2.99 2.23 3gxfB1 GLY 80 H -0.19 0.22 0.26 -0.55 8.43 8.17 3gxfB1 GLY 80 HA2 -0.09 0.17 0.11 -0.51 4.01 3.68 3gxfB1 GLY 80 HA3 -0.10 0.17 0.76 -0.51 4.01 4.32 3gxfB1 PHE 81 H 0.06 0.29 0.22 -0.55 8.34 8.35 3gxfB1 PHE 81 HA -0.04 0.23 0.99 -0.75 4.62 5.04 3gxfB1 PHE 81 HB2 -0.09 0.10 0.05 -0.04 3.15 3.16 3gxfB1 PHE 81 HB3 -0.12 -0.03 0.04 -0.04 3.06 2.91 3gxfB1 PHE 81 HD2 -0.01 0.04 -0.06 -0.04 7.28 7.20 3gxfB1 PHE 81 HE2 -0.07 0.07 -0.15 -0.04 7.38 7.18 3gxfB1 PHE 81 HZ 0.05 0.02 -0.19 -0.04 7.32 7.16 3gxfB1 GLY 82 H -0.18 0.42 0.42 -0.55 8.43 8.54 3gxfB1 GLY 82 HA2 -1.61 0.08 0.66 -0.51 4.01 2.63 3gxfB1 GLY 82 HA3 -0.27 0.22 0.43 -0.51 4.01 3.87 3gxfB1 GLY 83 H -0.03 0.47 0.30 -0.55 8.43 8.63 3gxfB1 GLY 83 HA2 0.00 0.24 0.68 -0.51 4.01 4.43 3gxfB1 GLY 83 HA3 0.01 0.01 0.26 -0.51 4.01 3.78 3gxfB1 ALA 84 H 0.03 0.62 0.02 -0.55 8.40 8.53 3gxfB1 ALA 84 HA 0.13 0.26 1.01 -0.75 4.34 4.99 3gxfB1 ALA 84 HB3 0.16 -0.03 -0.12 -0.04 1.41 1.38 3gxfB1 MET 85 H 0.09 0.50 0.18 -0.55 8.47 8.69 3gxfB1 MET 85 HA -0.01 0.03 0.74 -0.75 4.52 4.53 3gxfB1 MET 85 HB2 0.06 0.05 0.07 -0.04 2.15 2.29 3gxfB1 MET 85 HB3 0.09 0.02 0.21 -0.04 2.03 2.30 3gxfB1 MET 85 HG2 0.03 0.09 0.01 -0.04 2.63 2.72 3gxfB1 MET 85 HG3 0.04 -0.06 -0.01 -0.04 2.56 2.48 3gxfB1 MET 85 HE3 -0.02 0.02 -0.17 -0.04 2.10 1.89 3gxfB1 THR 86 H -0.18 0.19 -0.06 -0.55 8.28 7.69 3gxfB1 THR 86 HA -0.08 0.21 0.63 -0.75 4.39 4.39 3gxfB1 THR 86 HB -0.23 0.04 0.25 -0.04 4.32 4.33 3gxfB1 THR 86 HG23 -0.83 0.04 -0.02 -0.04 1.22 0.37 3gxfB1 ASP 87 H -0.04 0.19 0.20 -0.55 8.40 8.21 3gxfB1 ASP 87 HA 0.03 0.12 0.54 -0.75 4.63 4.56 3gxfB1 ASP 87 HB2 0.03 0.14 0.38 -0.04 2.71 3.22 3gxfB1 ASP 87 HB3 0.06 -0.05 0.09 -0.04 2.70 2.76 3gxfB1 ALA 88 H 0.01 0.44 0.01 -0.55 8.40 8.31 3gxfB1 ALA 88 HA 0.04 0.03 0.32 -0.75 4.34 3.98 3gxfB1 ALA 88 HB3 0.12 0.01 -0.04 -0.04 1.41 1.46 3gxfB1 ALA 89 H -0.13 -0.02 -0.16 -0.55 8.40 7.55 3gxfB1 ALA 89 HA -0.07 0.22 0.39 -0.75 4.34 4.12 3gxfB1 ALA 89 HB3 -0.12 -0.01 0.22 -0.04 1.41 1.45 3gxfB1 ALA 90 H -0.03 0.52 -0.26 -0.55 8.40 8.09 3gxfB1 ALA 90 HA -0.01 0.06 0.26 -0.75 4.34 3.90 3gxfB1 ALA 90 HB3 0.00 0.01 -0.05 -0.04 1.41 1.34 3gxfB1 LEU 91 H -0.00 0.51 -0.19 -0.55 8.37 8.14 3gxfB1 LEU 91 HA 0.00 0.04 0.39 -0.75 4.35 4.03 3gxfB1 LEU 91 HB2 0.01 -0.02 0.08 -0.04 1.64 1.67 3gxfB1 LEU 91 HB3 0.01 0.09 0.13 -0.04 1.64 1.82 3gxfB1 LEU 91 HG 0.01 0.01 -0.25 -0.04 1.64 1.37 3gxfB1 LEU 91 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 3gxfB1 LEU 91 HD23 0.03 -0.03 -0.07 -0.04 0.89 0.77 3gxfB1 ASN 92 H -0.01 0.56 -0.13 -0.55 8.53 8.40 3gxfB1 ASN 92 HA -0.00 -0.00 0.48 -0.75 4.76 4.48 3gxfB1 ASN 92 HB2 -0.02 0.15 -0.03 -0.04 2.88 2.94 3gxfB1 ASN 92 HB3 -0.02 -0.07 -0.16 -0.04 2.79 2.51 3gxfB1 ASN 92 HD21 0.03 0.14 0.21 -0.04 7.03 7.36 3gxfB1 ASN 92 HD22 -0.01 0.11 -0.24 -0.04 7.74 7.55 3gxfB1 ILE 93 H -0.02 0.47 -0.26 -0.55 8.25 7.89 3gxfB1 ILE 93 HA -0.06 0.02 0.26 -0.75 4.18 3.64 3gxfB1 ILE 93 HB -0.02 0.07 0.08 -0.04 1.89 1.98 3gxfB1 ILE 93 HG12 -0.08 -0.01 -0.11 -0.04 1.49 1.24 3gxfB1 ILE 93 HG13 -0.05 -0.08 -0.12 -0.04 1.21 0.93 3gxfB1 ILE 93 HG23 -0.04 0.00 -0.18 -0.04 0.93 0.67 3gxfB1 ILE 93 HD13 0.03 -0.01 -0.19 -0.04 0.88 0.66 3gxfB1 LEU 94 H -0.01 0.52 -0.11 -0.55 8.37 8.22 3gxfB1 LEU 94 HA -0.01 0.09 0.39 -0.75 4.35 4.07 3gxfB1 LEU 94 HB2 -0.01 0.04 0.09 -0.04 1.64 1.72 3gxfB1 LEU 94 HB3 -0.01 -0.04 0.12 -0.04 1.64 1.67 3gxfB1 LEU 94 HG -0.01 -0.04 0.01 -0.04 1.64 1.56 3gxfB1 LEU 94 HD13 -0.01 0.01 0.06 -0.04 0.93 0.95 3gxfB1 LEU 94 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.84 3gxfB1 ALA 95 H -0.01 0.20 -0.70 -0.55 8.40 7.34 3gxfB1 ALA 95 HA 0.00 0.10 0.72 -0.75 4.34 4.40 3gxfB1 ALA 95 HB3 0.00 -0.01 0.07 -0.04 1.41 1.44 3gxfB1 LEU 96 H -0.00 0.37 -0.27 -0.55 8.37 7.92 3gxfB1 LEU 96 HA 0.02 0.07 0.78 -0.75 4.35 4.46 3gxfB1 LEU 96 HB2 0.01 0.09 -0.13 -0.04 1.64 1.57 3gxfB1 LEU 96 HB3 0.05 -0.11 -0.02 -0.04 1.64 1.52 3gxfB1 LEU 96 HG -0.00 0.15 -0.10 -0.04 1.64 1.64 3gxfB1 LEU 96 HD13 0.01 -0.01 -0.24 -0.04 0.93 0.65 3gxfB1 LEU 96 HD23 0.05 -0.03 -0.30 -0.04 0.89 0.57 3gxfB1 SER 97 H 0.02 0.06 0.12 -0.55 8.46 8.12 3gxfB1 SER 97 HA 0.01 0.18 0.51 -0.75 4.49 4.44 3gxfB1 SER 97 HB2 0.01 0.05 0.14 -0.04 3.95 4.11 3gxfB1 SER 97 HB3 0.01 0.04 0.15 -0.04 3.93 4.09 3gxfB1 PRO 98 HA 0.01 0.09 0.46 -0.51 4.44 4.49 3gxfB1 PRO 98 HB2 0.01 0.02 0.09 -0.04 2.28 2.36 3gxfB1 PRO 98 HB3 0.01 0.04 0.09 -0.04 2.02 2.11 3gxfB1 PRO 98 HG2 0.00 0.01 0.10 -0.04 2.03 2.11 3gxfB1 PRO 98 HG3 0.00 0.09 0.11 -0.04 2.03 2.20 3gxfB1 PRO 98 HD2 0.01 0.05 0.22 -0.04 3.68 3.92 3gxfB1 PRO 98 HD3 0.01 0.19 0.23 -0.04 3.65 4.03 3gxfB1 PRO 99 HA 0.02 0.10 0.42 -0.51 4.44 4.47 3gxfB1 PRO 99 HB2 0.02 0.13 0.06 -0.04 2.28 2.45 3gxfB1 PRO 99 HB3 0.02 0.08 0.10 -0.04 2.02 2.18 3gxfB1 PRO 99 HG2 0.01 0.03 0.04 -0.04 2.03 2.07 3gxfB1 PRO 99 HG3 0.01 0.04 0.03 -0.04 2.03 2.07 3gxfB1 PRO 99 HD2 0.02 -0.01 -0.07 -0.04 3.68 3.58 3gxfB1 PRO 99 HD3 0.01 0.10 0.05 -0.04 3.65 3.77 3gxfB1 ALA 100 H 0.04 0.11 -0.18 -0.55 8.40 7.83 3gxfB1 ALA 100 HA 0.16 0.18 0.49 -0.75 4.34 4.42 3gxfB1 ALA 100 HB3 0.13 -0.02 -0.09 -0.04 1.41 1.38 3gxfB1 GLN 101 H 0.03 0.49 -0.28 -0.55 8.47 8.15 3gxfB1 GLN 101 HA -0.06 0.03 0.32 -0.75 4.36 3.90 3gxfB1 GLN 101 HB2 0.00 0.10 0.06 -0.04 2.15 2.27 3gxfB1 GLN 101 HB3 -0.02 -0.06 -0.06 -0.04 2.02 1.84 3gxfB1 GLN 101 HG2 -0.02 0.25 -0.06 -0.04 2.40 2.54 3gxfB1 GLN 101 HG3 0.00 0.10 -0.34 -0.04 2.39 2.11 3gxfB1 GLN 101 HE21 -0.00 -0.08 -0.00 -0.04 6.97 6.84 3gxfB1 GLN 101 HE22 -0.00 0.39 -0.10 -0.04 7.69 7.94 3gxfB1 ASN 102 H 0.02 0.41 -0.27 -0.55 8.53 8.14 3gxfB1 ASN 102 HA 0.02 0.04 0.29 -0.75 4.76 4.35 3gxfB1 ASN 102 HB2 0.02 0.12 0.06 -0.04 2.88 3.04 3gxfB1 ASN 102 HB3 0.02 -0.01 0.01 -0.04 2.79 2.77 3gxfB1 ASN 102 HD21 0.01 -0.06 -0.06 -0.04 7.03 6.88 3gxfB1 ASN 102 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.66 3gxfB1 LEU 103 H 0.07 0.32 -0.33 -0.55 8.37 7.87 3gxfB1 LEU 103 HA 0.06 0.08 0.46 -0.75 4.35 4.20 3gxfB1 LEU 103 HB2 0.26 0.07 0.05 -0.04 1.64 1.98 3gxfB1 LEU 103 HB3 0.21 -0.03 -0.13 -0.04 1.64 1.65 3gxfB1 LEU 103 HG 0.05 0.20 -0.00 -0.04 1.64 1.85 3gxfB1 LEU 103 HD13 0.01 0.01 -0.35 -0.04 0.93 0.56 3gxfB1 LEU 103 HD23 -0.00 -0.01 -0.12 -0.04 0.89 0.72 3gxfB1 LEU 104 H -0.09 0.56 -0.16 -0.55 8.37 8.13 3gxfB1 LEU 104 HA -0.58 0.02 0.51 -0.75 4.35 3.55 3gxfB1 LEU 104 HB2 -1.18 0.04 0.02 -0.04 1.64 0.48 3gxfB1 LEU 104 HB3 -0.32 0.17 0.05 -0.04 1.64 1.51 3gxfB1 LEU 104 HG -0.74 -0.05 -0.05 -0.04 1.64 0.75 3gxfB1 LEU 104 HD13 -0.53 -0.02 -0.15 -0.04 0.93 0.19 3gxfB1 LEU 104 HD23 -0.01 -0.01 -0.33 -0.04 0.89 0.50 3gxfB1 LEU 105 H -0.02 0.49 -0.22 -0.55 8.37 8.07 3gxfB1 LEU 105 HA 0.27 0.01 0.37 -0.75 4.35 4.26 3gxfB1 LEU 105 HB2 0.06 0.08 0.03 -0.04 1.64 1.77 3gxfB1 LEU 105 HB3 0.13 0.00 -0.08 -0.04 1.64 1.65 3gxfB1 LEU 105 HG 0.02 0.14 -0.02 -0.04 1.64 1.74 3gxfB1 LEU 105 HD13 -0.01 -0.02 -0.14 -0.04 0.93 0.73 3gxfB1 LEU 105 HD23 0.10 -0.02 -0.07 -0.04 0.89 0.85 3gxfB1 LYS 106 H 0.05 0.54 -0.23 -0.55 8.42 8.22 3gxfB1 LYS 106 HA 0.11 0.03 0.43 -0.75 4.32 4.14 3gxfB1 LYS 106 HB2 0.04 0.08 0.07 -0.04 1.87 2.02 3gxfB1 LYS 106 HB3 0.04 -0.07 -0.04 -0.04 1.79 1.68 3gxfB1 LYS 106 HG2 0.05 -0.03 0.02 -0.04 1.46 1.45 3gxfB1 LYS 106 HG3 0.05 0.14 0.06 -0.04 1.46 1.66 3gxfB1 LYS 106 HD2 0.02 -0.03 -0.13 -0.04 1.69 1.51 3gxfB1 LYS 106 HD3 0.02 -0.00 -0.07 -0.04 1.68 1.59 3gxfB1 LYS 106 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.94 3gxfB1 LYS 106 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.89 3gxfB1 SER 107 H -0.00 0.33 -0.55 -0.55 8.46 7.69 3gxfB1 SER 107 HA 0.02 0.09 0.37 -0.75 4.49 4.22 3gxfB1 SER 107 HB2 -0.19 0.27 0.15 -0.04 3.95 4.14 3gxfB1 SER 107 HB3 -0.28 -0.12 -0.05 -0.04 3.93 3.43 3gxfB1 TYR 108 H 0.00 0.28 -0.37 -0.55 8.29 7.66 3gxfB1 TYR 108 HA -0.64 0.07 0.54 -0.75 4.56 3.77 3gxfB1 TYR 108 HB2 -0.45 0.12 0.10 -0.04 3.06 2.78 3gxfB1 TYR 108 HB3 -1.66 -0.02 -0.07 -0.04 2.98 1.19 3gxfB1 TYR 108 HD2 -0.73 0.05 -0.06 -0.04 7.15 6.37 3gxfB1 TYR 108 HE2 -0.07 -0.02 -0.06 -0.04 6.85 6.66 3gxfB1 PHE 109 H 0.12 0.41 0.00 -0.55 8.34 8.32 3gxfB1 PHE 109 HA 0.08 0.11 0.59 -0.75 4.62 4.65 3gxfB1 PHE 109 HB2 0.05 0.10 0.06 -0.04 3.15 3.32 3gxfB1 PHE 109 HB3 0.05 0.15 0.03 -0.04 3.06 3.26 3gxfB1 PHE 109 HD2 0.10 0.22 -0.02 -0.04 7.28 7.55 3gxfB1 PHE 109 HE2 0.10 -0.02 -0.13 -0.04 7.38 7.28 3gxfB1 PHE 109 HZ 0.03 -0.09 -0.08 -0.04 7.32 7.14 3gxfB1 SER 110 H 0.09 0.30 0.01 -0.55 8.46 8.32 3gxfB1 SER 110 HA 0.08 0.40 1.06 -0.75 4.49 5.27 3gxfB1 SER 110 HB2 0.06 0.20 0.20 -0.04 3.95 4.37 3gxfB1 SER 110 HB3 0.08 -0.07 0.13 -0.04 3.93 4.03 3gxfB1 GLU 111 H 0.02 0.21 0.20 -0.55 8.60 8.49 3gxfB1 GLU 111 HA -0.06 0.17 0.39 -0.75 4.29 4.04 3gxfB1 GLU 111 HB2 -0.00 -0.02 0.08 -0.04 2.09 2.11 3gxfB1 GLU 111 HB3 -0.05 0.06 0.13 -0.04 1.99 2.10 3gxfB1 GLU 111 HG2 0.01 -0.06 0.16 -0.04 2.34 2.40 3gxfB1 GLU 111 HG3 -0.00 0.00 0.09 -0.04 2.34 2.39 3gxfB1 GLU 112 H 0.04 -0.02 -0.24 -0.55 8.60 7.84 3gxfB1 GLU 112 HA 0.16 0.25 0.57 -0.75 4.29 4.51 3gxfB1 GLU 112 HB2 0.05 -0.08 0.02 -0.04 2.09 2.03 3gxfB1 GLU 112 HB3 0.06 0.01 0.12 -0.04 1.99 2.14 3gxfB1 GLU 112 HG2 0.03 -0.06 -0.01 -0.04 2.34 2.26 3gxfB1 GLU 112 HG3 0.06 0.24 -0.12 -0.04 2.34 2.48 3gxfB1 GLY 113 H 0.06 0.16 -0.63 -0.55 8.43 7.48 3gxfB1 GLY 113 HA2 0.22 0.06 0.72 -0.51 4.01 4.50 3gxfB1 GLY 113 HA3 0.07 0.09 0.35 -0.51 4.01 4.01 3gxfB1 ILE 114 H -0.10 0.44 0.11 -0.55 8.25 8.15 3gxfB1 ILE 114 HA -0.26 0.31 0.98 -0.75 4.18 4.46 3gxfB1 ILE 114 HB -0.33 -0.14 0.15 -0.04 1.89 1.53 3gxfB1 ILE 114 HG12 -0.54 0.24 0.13 -0.04 1.49 1.28 3gxfB1 ILE 114 HG13 -0.49 0.07 -0.05 -0.04 1.21 0.70 3gxfB1 ILE 114 HG23 -0.23 -0.00 -0.15 -0.04 0.93 0.51 3gxfB1 ILE 114 HD13 -0.90 -0.05 -0.05 -0.04 0.88 -0.16 3gxfB1 GLY 115 H -0.09 0.22 -0.36 -0.55 8.43 7.66 3gxfB1 GLY 115 HA2 -0.00 0.02 0.02 -0.51 4.01 3.54 3gxfB1 GLY 115 HA3 -0.08 0.04 0.09 -0.51 4.01 3.54 3gxfB1 TYR 116 H -0.01 0.65 0.15 -0.55 8.29 8.54 3gxfB1 TYR 116 HA -0.02 0.07 0.45 -0.75 4.56 4.30 3gxfB1 TYR 116 HB2 -0.70 0.05 -0.04 -0.04 3.06 2.33 3gxfB1 TYR 116 HB3 -0.13 -0.07 0.03 -0.04 2.98 2.77 3gxfB1 TYR 116 HD2 -0.35 0.08 -0.12 -0.04 7.15 6.72 3gxfB1 TYR 116 HE2 -0.34 -0.06 -0.16 -0.04 6.85 6.25 3gxfB1 ASN 117 H 0.04 0.43 0.43 -0.55 8.53 8.89 3gxfB1 ASN 117 HA 0.13 0.24 0.86 -0.75 4.76 5.24 3gxfB1 ASN 117 HB2 0.00 0.31 0.28 -0.04 2.88 3.44 3gxfB1 ASN 117 HB3 0.05 0.12 -0.16 -0.04 2.79 2.76 3gxfB1 ASN 117 HD21 -0.12 0.34 0.30 -0.04 7.03 7.51 3gxfB1 ASN 117 HD22 -0.08 0.09 0.17 -0.04 7.74 7.87 3gxfB1 ILE 118 H 0.03 0.27 0.18 -0.55 8.25 8.18 3gxfB1 ILE 118 HA 0.02 0.29 0.77 -0.75 4.18 4.50 3gxfB1 ILE 118 HB -0.01 -0.13 -0.33 -0.04 1.89 1.37 3gxfB1 ILE 118 HG12 -0.06 -0.10 -0.51 -0.04 1.49 0.79 3gxfB1 ILE 118 HG13 0.09 -0.01 -0.52 -0.04 1.21 0.73 3gxfB1 ILE 118 HG23 0.24 -0.01 -0.32 -0.04 0.93 0.80 3gxfB1 ILE 118 HD13 -0.27 0.06 -0.23 -0.04 0.88 0.39 3gxfB1 ILE 119 H 0.11 0.56 0.11 -0.55 8.25 8.49 3gxfB1 ILE 119 HA 0.15 0.26 0.79 -0.75 4.18 4.63 3gxfB1 ILE 119 HB 0.06 -0.02 0.05 -0.04 1.89 1.93 3gxfB1 ILE 119 HG12 0.32 0.00 0.01 -0.04 1.49 1.78 3gxfB1 ILE 119 HG13 0.22 -0.01 -0.44 -0.04 1.21 0.93 3gxfB1 ILE 119 HG23 0.10 -0.01 -0.14 -0.04 0.93 0.84 3gxfB1 ILE 119 HD13 -0.27 0.00 -0.10 -0.04 0.88 0.47 3gxfB1 ARG 120 H 0.16 0.49 0.13 -0.55 8.46 8.69 3gxfB1 ARG 120 HA 0.25 0.36 0.97 -0.75 4.34 5.17 3gxfB1 ARG 120 HB2 0.22 0.01 -0.05 -0.04 1.90 2.04 3gxfB1 ARG 120 HB3 0.24 -0.08 -0.04 -0.04 1.80 1.88 3gxfB1 ARG 120 HG2 0.36 -0.13 -0.32 -0.04 1.67 1.53 3gxfB1 ARG 120 HG3 0.25 0.13 -0.16 -0.04 1.67 1.84 3gxfB1 ARG 120 HD2 0.19 0.00 -0.11 -0.04 3.22 3.26 3gxfB1 ARG 120 HD3 0.18 0.08 -0.07 -0.04 3.22 3.37 3gxfB1 VAL 121 H 0.28 0.83 0.36 -0.55 8.24 9.16 3gxfB1 VAL 121 HA 0.20 0.18 0.79 -0.75 4.13 4.54 3gxfB1 VAL 121 HB 0.42 -0.06 0.02 -0.04 2.12 2.46 3gxfB1 VAL 121 HG13 0.28 0.04 -0.12 -0.04 0.97 1.12 3gxfB1 VAL 121 HG23 0.25 0.03 -0.22 -0.04 0.95 0.98 3gxfB1 PRO 122 HA 0.27 0.27 0.73 -0.51 4.44 5.19 3gxfB1 PRO 122 HB2 -0.07 0.14 0.02 -0.04 2.28 2.32 3gxfB1 PRO 122 HB3 -0.29 -0.01 -0.02 -0.04 2.02 1.67 3gxfB1 PRO 122 HG2 -0.10 -0.17 0.06 -0.04 2.03 1.78 3gxfB1 PRO 122 HG3 0.07 0.00 -0.04 -0.04 2.03 2.02 3gxfB1 PRO 122 HD2 0.09 0.25 0.19 -0.04 3.68 4.17 3gxfB1 PRO 122 HD3 0.16 0.17 -0.05 -0.04 3.65 3.89 3gxfB1 MET 123 H 0.04 0.57 0.14 -0.55 8.47 8.67 3gxfB1 MET 123 HA -0.13 0.08 0.70 -0.75 4.52 4.41 3gxfB1 MET 123 HB2 -0.20 -0.08 0.06 -0.04 2.15 1.89 3gxfB1 MET 123 HB3 -0.34 -0.01 -0.02 -0.04 2.03 1.62 3gxfB1 MET 123 HG2 -2.17 0.05 -0.13 -0.04 2.63 0.34 3gxfB1 MET 123 HG3 -0.57 0.01 -0.26 -0.04 2.56 1.70 3gxfB1 MET 123 HE3 -0.95 -0.01 -0.07 -0.04 2.10 1.03 3gxfB1 ALA 124 H 0.01 0.19 0.01 -0.55 8.40 8.06 3gxfB1 ALA 124 HA -0.18 -0.02 0.21 -0.75 4.34 3.60 3gxfB1 ALA 124 HB3 -0.69 0.05 0.27 -0.04 1.41 1.00 3gxfB1 SER 125 H -0.80 0.31 0.24 -0.55 8.46 7.67 3gxfB1 SER 125 HA -0.36 -0.01 0.34 -0.75 4.49 3.70 3gxfB1 SER 125 HB2 -0.41 0.12 0.19 -0.04 3.95 3.81 3gxfB1 SER 125 HB3 -1.33 -0.01 0.12 -0.04 3.93 2.67 3gxfB1 CYS 126 H -0.25 0.05 0.03 -0.55 8.50 7.78 3gxfB1 CYS 126 HA -0.22 0.22 0.51 -0.75 4.58 4.33 3gxfB1 CYS 126 HB2 -1.22 -0.09 0.21 -0.04 2.97 1.84 3gxfB1 CYS 126 HB3 -2.08 0.18 0.01 -0.04 2.97 1.04 3gxfB1 ASP 127 H -0.28 0.23 0.14 -0.55 8.40 7.94 3gxfB1 ASP 127 HA -0.01 0.11 0.54 -0.75 4.63 4.52 3gxfB1 ASP 127 HB2 -0.88 -0.05 0.05 -0.04 2.71 1.79 3gxfB1 ASP 127 HB3 -1.63 0.05 0.08 -0.04 2.70 1.16 3gxfB1 PHE 128 H 0.04 0.09 -0.05 -0.55 8.34 7.86 3gxfB1 PHE 128 HA -0.06 0.32 0.74 -0.75 4.62 4.87 3gxfB1 PHE 128 HB2 -0.30 -0.04 0.20 -0.04 3.15 2.98 3gxfB1 PHE 128 HB3 -0.26 -0.12 0.27 -0.04 3.06 2.91 3gxfB1 PHE 128 HD2 0.05 -0.02 0.08 -0.04 7.28 7.35 3gxfB1 PHE 128 HE2 0.19 0.14 0.01 -0.04 7.38 7.69 3gxfB1 PHE 128 HZ 0.10 0.09 0.07 -0.04 7.32 7.54 3gxfB1 SER 129 H 0.11 0.64 -0.46 -0.55 8.46 8.20 3gxfB1 SER 129 HA 0.05 0.05 0.62 -0.75 4.49 4.46 3gxfB1 SER 129 HB2 -0.02 0.33 -0.01 -0.04 3.95 4.21 3gxfB1 SER 129 HB3 -0.01 0.06 0.16 -0.04 3.93 4.10 3gxfB1 ILE 130 H 0.06 0.16 0.11 -0.55 8.25 8.03 3gxfB1 ILE 130 HA 0.12 0.18 0.89 -0.75 4.18 4.62 3gxfB1 ILE 130 HB 0.06 0.05 0.13 -0.04 1.89 2.09 3gxfB1 ILE 130 HG12 0.03 -0.08 -0.05 -0.04 1.49 1.36 3gxfB1 ILE 130 HG13 0.02 0.05 -0.11 -0.04 1.21 1.12 3gxfB1 ILE 130 HG23 0.06 -0.01 -0.17 -0.04 0.93 0.77 3gxfB1 ILE 130 HD13 0.02 0.01 -0.04 -0.04 0.88 0.83 3gxfB1 ARG 131 H -0.04 0.13 0.06 -0.55 8.46 8.06 3gxfB1 ARG 131 HA -0.29 0.09 0.13 -0.75 4.34 3.52 3gxfB1 ARG 131 HB2 -0.07 0.17 0.09 -0.04 1.90 2.06 3gxfB1 ARG 131 HB3 -0.07 0.14 0.30 -0.04 1.80 2.13 3gxfB1 ARG 131 HG2 -0.01 0.04 -0.29 -0.04 1.67 1.36 3gxfB1 ARG 131 HG3 0.08 -0.16 -0.10 -0.04 1.67 1.46 3gxfB1 ARG 131 HD2 0.02 0.14 -0.07 -0.04 3.22 3.27 3gxfB1 ARG 131 HD3 -0.04 0.04 -0.02 -0.04 3.22 3.16 3gxfB1 THR 132 H -0.50 0.16 0.13 -0.55 8.28 7.52 3gxfB1 THR 132 HA -0.48 0.08 0.61 -0.75 4.39 3.85 3gxfB1 THR 132 HB -0.39 0.02 0.06 -0.04 4.32 3.97 3gxfB1 THR 132 HG23 -1.53 0.01 -0.03 -0.04 1.22 -0.38 3gxfB1 TYR 133 H -0.35 0.30 0.18 -0.55 8.29 7.86 3gxfB1 TYR 133 HA -0.09 0.04 0.41 -0.75 4.56 4.17 3gxfB1 TYR 133 HB2 -0.05 0.06 0.12 -0.04 3.06 3.15 3gxfB1 TYR 133 HB3 -0.09 0.19 0.03 -0.04 2.98 3.06 3gxfB1 TYR 133 HD2 -0.09 0.13 -0.41 -0.04 7.15 6.74 3gxfB1 TYR 133 HE2 -0.03 -0.01 -0.06 -0.04 6.85 6.71 3gxfB1 THR 134 H 0.10 0.17 0.15 -0.55 8.28 8.16 3gxfB1 THR 134 HA -0.20 0.28 0.84 -0.75 4.39 4.55 3gxfB1 THR 134 HB 0.10 0.07 0.09 -0.04 4.32 4.54 3gxfB1 THR 134 HG23 -0.12 0.05 -0.40 -0.04 1.22 0.71 3gxfB1 TYR 135 H 0.01 0.23 0.11 -0.55 8.29 8.08 3gxfB1 TYR 135 HA -0.15 0.30 0.75 -0.75 4.56 4.71 3gxfB1 TYR 135 HB2 -0.91 0.00 0.01 -0.04 3.06 2.13 3gxfB1 TYR 135 HB3 -1.72 0.02 0.06 -0.04 2.98 1.30 3gxfB1 TYR 135 HD2 -0.20 0.10 -0.01 -0.04 7.15 7.00 3gxfB1 TYR 135 HE2 0.23 -0.01 -0.01 -0.04 6.85 7.03 3gxfB1 ALA 136 H 0.29 -0.02 -0.34 -0.55 8.40 7.79 3gxfB1 ALA 136 HA 0.25 0.23 0.62 -0.75 4.34 4.69 3gxfB1 ALA 136 HB3 0.59 0.03 -0.04 -0.04 1.41 1.95 3gxfB1 ASP 137 H 0.19 0.28 -0.08 -0.55 8.40 8.24 3gxfB1 ASP 137 HA 0.30 0.02 0.33 -0.75 4.63 4.53 3gxfB1 ASP 137 HB2 0.12 0.10 0.06 -0.04 2.71 2.95 3gxfB1 ASP 137 HB3 0.11 0.05 0.06 -0.04 2.70 2.88 3gxfB1 THR 138 H 0.15 0.06 -0.21 -0.55 8.28 7.73 3gxfB1 THR 138 HA -0.01 0.15 0.59 -0.75 4.39 4.36 3gxfB1 THR 138 HB -0.00 -0.10 0.04 -0.04 4.32 4.23 3gxfB1 THR 138 HG23 -0.07 0.03 -0.10 -0.04 1.22 1.04 3gxfB1 PRO 139 HA -0.81 -0.07 0.21 -0.51 4.44 3.26 3gxfB1 PRO 139 HB2 -0.15 0.03 0.05 -0.04 2.28 2.17 3gxfB1 PRO 139 HB3 -0.05 0.01 0.08 -0.04 2.02 2.02 3gxfB1 PRO 139 HG2 -0.02 0.04 0.09 -0.04 2.03 2.10 3gxfB1 PRO 139 HG3 0.04 0.06 0.12 -0.04 2.03 2.21 3gxfB1 PRO 139 HD2 -0.09 0.07 0.17 -0.04 3.68 3.80 3gxfB1 PRO 139 HD3 -0.02 0.18 0.33 -0.04 3.65 4.09 3gxfB1 ASP 140 H -1.55 0.07 0.10 -0.55 8.40 6.48 3gxfB1 ASP 140 HA -1.15 0.02 0.28 -0.75 4.63 3.03 3gxfB1 ASP 140 HB2 -0.30 0.24 -0.24 -0.04 2.71 2.37 3gxfB1 ASP 140 HB3 -0.14 -0.04 0.23 -0.04 2.70 2.70 3gxfB1 ASP 141 H -2.31 0.26 -0.29 -0.55 8.40 5.51 3gxfB1 ASP 141 HA -0.30 0.10 0.44 -0.75 4.63 4.11 3gxfB1 ASP 141 HB2 -0.28 0.15 -0.07 -0.04 2.71 2.47 3gxfB1 ASP 141 HB3 -0.20 0.10 0.07 -0.04 2.70 2.63 3gxfB1 PHE 142 H -0.16 0.51 0.01 -0.55 8.34 8.14 3gxfB1 PHE 142 HA 0.44 0.06 0.18 -0.75 4.62 4.55 3gxfB1 PHE 142 HB2 0.05 0.02 0.07 -0.04 3.15 3.25 3gxfB1 PHE 142 HB3 0.13 0.04 0.01 -0.04 3.06 3.20 3gxfB1 PHE 142 HD2 0.12 0.08 -0.00 -0.04 7.28 7.44 3gxfB1 PHE 142 HE2 0.04 -0.00 -0.04 -0.04 7.38 7.34 3gxfB1 PHE 142 HZ 0.26 0.04 -0.02 -0.04 7.32 7.56 3gxfB1 GLN 143 H 0.18 0.04 -0.26 -0.55 8.47 7.89 3gxfB1 GLN 143 HA 0.18 0.16 0.51 -0.75 4.36 4.46 3gxfB1 GLN 143 HB2 0.13 -0.10 0.00 -0.04 2.15 2.14 3gxfB1 GLN 143 HB3 0.15 0.07 0.00 -0.04 2.02 2.20 3gxfB1 GLN 143 HG2 0.12 -0.06 -0.02 -0.04 2.40 2.40 3gxfB1 GLN 143 HG3 0.08 0.01 0.00 -0.04 2.39 2.44 3gxfB1 GLN 143 HE21 0.08 0.04 -0.01 -0.04 6.97 7.04 3gxfB1 GLN 143 HE22 0.12 -0.04 -0.10 -0.04 7.69 7.64 3gxfB1 LEU 144 H 0.25 0.53 -0.42 -0.55 8.37 8.18 3gxfB1 LEU 144 HA 0.33 0.01 0.25 -0.75 4.35 4.18 3gxfB1 LEU 144 HB2 0.17 0.19 -0.05 -0.04 1.64 1.91 3gxfB1 LEU 144 HB3 0.29 -0.06 0.15 -0.04 1.64 1.97 3gxfB1 LEU 144 HG 0.40 0.11 -0.17 -0.04 1.64 1.94 3gxfB1 LEU 144 HD13 0.29 0.03 -0.13 -0.04 0.93 1.07 3gxfB1 LEU 144 HD23 0.66 -0.02 -0.04 -0.04 0.89 1.45 3gxfB1 HIS 145 H 0.23 -0.01 -0.18 -0.55 8.41 7.91 3gxfB1 HIS 145 HA 0.09 0.20 0.26 -0.75 4.63 4.42 3gxfB1 HIS 145 HB2 0.06 -0.00 -0.02 -0.04 3.26 3.26 3gxfB1 HIS 145 HB3 0.04 -0.07 0.02 -0.04 3.20 3.15 3gxfB1 HIS 145 HD2 0.03 -0.03 -0.19 -0.04 6.97 6.74 3gxfB1 HIS 145 HE1 0.02 0.01 -0.00 -0.04 7.75 7.73 3gxfB1 ASN 146 H 0.19 -0.03 -0.20 -0.55 8.53 7.94 3gxfB1 ASN 146 HA 0.06 0.29 0.76 -0.75 4.76 5.11 3gxfB1 ASN 146 HB2 0.11 -0.09 0.04 -0.04 2.88 2.90 3gxfB1 ASN 146 HB3 0.09 -0.01 0.15 -0.04 2.79 2.98 3gxfB1 ASN 146 HD21 0.18 0.04 -0.10 -0.04 7.03 7.11 3gxfB1 ASN 146 HD22 0.16 -0.10 -0.09 -0.04 7.74 7.66 3gxfB1 PHE 147 H 0.27 0.35 -0.48 -0.55 8.34 7.93 3gxfB1 PHE 147 HA 0.14 0.25 0.67 -0.75 4.62 4.93 3gxfB1 PHE 147 HB2 0.12 -0.08 0.08 -0.04 3.15 3.23 3gxfB1 PHE 147 HB3 0.03 0.09 0.09 -0.04 3.06 3.24 3gxfB1 PHE 147 HD2 -0.01 -0.03 -0.28 -0.04 7.28 6.91 3gxfB1 PHE 147 HE2 -0.72 -0.01 -0.15 -0.04 7.38 6.45 3gxfB1 PHE 147 HZ -0.21 -0.03 -0.18 -0.04 7.32 6.85 3gxfB1 SER 148 H -0.25 0.53 0.40 -0.55 8.46 8.59 3gxfB1 SER 148 HA 0.05 0.09 0.37 -0.75 4.49 4.25 3gxfB1 SER 148 HB2 -0.00 -0.00 0.09 -0.04 3.95 4.00 3gxfB1 SER 148 HB3 0.03 0.14 -0.11 -0.04 3.93 3.95 3gxfB1 LEU 149 H -0.07 0.19 0.14 -0.55 8.37 8.08 3gxfB1 LEU 149 HA -0.15 0.09 0.80 -0.75 4.35 4.34 3gxfB1 LEU 149 HB2 -0.07 0.03 0.12 -0.04 1.64 1.68 3gxfB1 LEU 149 HB3 -0.09 -0.03 0.05 -0.04 1.64 1.53 3gxfB1 LEU 149 HG -0.10 -0.02 0.02 -0.04 1.64 1.50 3gxfB1 LEU 149 HD13 -0.18 0.01 -0.12 -0.04 0.93 0.60 3gxfB1 LEU 149 HD23 -0.49 0.00 -0.06 -0.04 0.89 0.31 3gxfB1 PRO 150 HA -0.07 0.22 0.59 -0.51 4.44 4.68 3gxfB1 PRO 150 HB2 -0.32 -0.15 0.12 -0.04 2.28 1.89 3gxfB1 PRO 150 HB3 -0.21 0.15 0.09 -0.04 2.02 2.00 3gxfB1 PRO 150 HG2 -0.14 -0.16 -0.02 -0.04 2.03 1.67 3gxfB1 PRO 150 HG3 -0.32 0.10 -0.00 -0.04 2.03 1.77 3gxfB1 PRO 150 HD2 0.28 0.04 0.22 -0.04 3.68 4.18 3gxfB1 PRO 150 HD3 0.32 0.34 0.25 -0.04 3.65 4.52 3gxfB1 GLU 151 H -0.12 0.20 0.14 -0.55 8.60 8.28 3gxfB1 GLU 151 HA -0.05 0.13 0.26 -0.75 4.29 3.87 3gxfB1 GLU 151 HB2 -0.07 -0.01 0.06 -0.04 2.09 2.03 3gxfB1 GLU 151 HB3 -0.04 0.06 -0.02 -0.04 1.99 1.95 3gxfB1 GLU 151 HG2 -0.04 0.07 -0.02 -0.04 2.34 2.32 3gxfB1 GLU 151 HG3 -0.05 -0.02 0.04 -0.04 2.34 2.27 3gxfB1 GLU 152 H -0.14 0.07 -0.13 -0.55 8.60 7.86 3gxfB1 GLU 152 HA -0.01 0.10 0.47 -0.75 4.29 4.10 3gxfB1 GLU 152 HB2 -0.08 -0.03 0.00 -0.04 2.09 1.94 3gxfB1 GLU 152 HB3 0.13 0.07 -0.05 -0.04 1.99 2.10 3gxfB1 GLU 152 HG2 0.13 -0.02 0.01 -0.04 2.34 2.42 3gxfB1 GLU 152 HG3 0.00 0.05 0.05 -0.04 2.34 2.40 3gxfB1 ASP 153 H 0.04 0.20 -0.37 -0.55 8.40 7.71 3gxfB1 ASP 153 HA 0.09 0.07 0.77 -0.75 4.63 4.81 3gxfB1 ASP 153 HB2 -0.00 0.09 0.09 -0.04 2.71 2.84 3gxfB1 ASP 153 HB3 -0.02 0.08 -0.01 -0.04 2.70 2.70 3gxfB1 THR 154 H -0.08 0.41 0.08 -0.55 8.28 8.14 3gxfB1 THR 154 HA -0.29 0.11 0.17 -0.75 4.39 3.62 3gxfB1 THR 154 HB -0.03 0.05 0.04 -0.04 4.32 4.33 3gxfB1 THR 154 HG23 -0.12 0.02 -0.04 -0.04 1.22 1.04 3gxfB1 LYS 155 H -0.05 0.50 -0.18 -0.55 8.42 8.14 3gxfB1 LYS 155 HA -0.02 0.26 0.95 -0.75 4.32 4.75 3gxfB1 LYS 155 HB2 -0.03 -0.03 0.01 -0.04 1.87 1.78 3gxfB1 LYS 155 HB3 -0.02 0.02 0.02 -0.04 1.79 1.77 3gxfB1 LYS 155 HG2 -0.03 -0.11 -0.17 -0.04 1.46 1.11 3gxfB1 LYS 155 HG3 -0.02 -0.05 -0.04 -0.04 1.46 1.31 3gxfB1 LYS 155 HD2 -0.01 0.16 -0.10 -0.04 1.69 1.69 3gxfB1 LYS 155 HD3 -0.01 -0.04 -0.06 -0.04 1.68 1.53 3gxfB1 LYS 155 HE2 -0.01 -0.04 0.00 -0.04 2.99 2.90 3gxfB1 LYS 155 HE3 -0.01 0.06 0.06 -0.04 2.99 3.06 3gxfB1 LEU 156 H -0.02 0.12 -0.18 -0.55 8.37 7.74 3gxfB1 LEU 156 HA -0.01 0.22 0.85 -0.75 4.35 4.66 3gxfB1 LEU 156 HB2 0.01 0.17 0.26 -0.04 1.64 2.03 3gxfB1 LEU 156 HB3 0.00 -0.05 -0.04 -0.04 1.64 1.51 3gxfB1 LEU 156 HG -0.01 -0.05 -0.38 -0.04 1.64 1.15 3gxfB1 LEU 156 HD13 -0.01 -0.05 -0.07 -0.04 0.93 0.77 3gxfB1 LEU 156 HD23 -0.00 0.02 -0.15 -0.04 0.89 0.71 3gxfB1 LYS 157 H 0.02 0.53 0.29 -0.55 8.42 8.71 3gxfB1 LYS 157 HA 0.02 0.00 0.28 -0.75 4.32 3.88 3gxfB1 LYS 157 HB2 0.12 -0.05 0.25 -0.04 1.87 2.15 3gxfB1 LYS 157 HB3 0.15 0.03 -0.00 -0.04 1.79 1.92 3gxfB1 LYS 157 HG2 0.08 0.18 -0.06 -0.04 1.46 1.63 3gxfB1 LYS 157 HG3 0.06 -0.09 -0.04 -0.04 1.46 1.35 3gxfB1 LYS 157 HD2 0.13 -0.19 -0.16 -0.04 1.69 1.43 3gxfB1 LYS 157 HD3 0.19 -0.06 -0.13 -0.04 1.68 1.64 3gxfB1 LYS 157 HE2 0.20 0.05 0.04 -0.04 2.99 3.24 3gxfB1 LYS 157 HE3 0.11 -0.05 0.06 -0.04 2.99 3.07 3gxfB1 ILE 158 H -0.06 0.59 0.09 -0.55 8.25 8.31 3gxfB1 ILE 158 HA -0.14 -0.00 0.29 -0.75 4.18 3.58 3gxfB1 ILE 158 HB -0.29 0.12 0.06 -0.04 1.89 1.74 3gxfB1 ILE 158 HG12 -0.51 -0.01 -0.03 -0.04 1.49 0.89 3gxfB1 ILE 158 HG13 -0.31 -0.08 -0.01 -0.04 1.21 0.78 3gxfB1 ILE 158 HG23 -0.25 0.00 -0.12 -0.04 0.93 0.53 3gxfB1 ILE 158 HD13 -1.12 -0.01 -0.10 -0.04 0.88 -0.39 3gxfB1 PRO 159 HA 0.13 0.05 0.43 -0.51 4.44 4.54 3gxfB1 PRO 159 HB2 0.01 0.06 -0.10 -0.04 2.28 2.21 3gxfB1 PRO 159 HB3 0.03 -0.01 0.05 -0.04 2.02 2.04 3gxfB1 PRO 159 HG2 -0.01 0.25 -0.32 -0.04 2.03 1.90 3gxfB1 PRO 159 HG3 -0.00 0.11 0.02 -0.04 2.03 2.12 3gxfB1 PRO 159 HD2 -0.04 -0.07 -0.75 -0.04 3.68 2.78 3gxfB1 PRO 159 HD3 -0.07 0.21 -0.13 -0.04 3.65 3.61 3gxfB1 LEU 160 H -0.02 0.42 -0.38 -0.55 8.37 7.85 3gxfB1 LEU 160 HA -0.03 0.02 0.48 -0.75 4.35 4.06 3gxfB1 LEU 160 HB2 -0.02 0.16 0.12 -0.04 1.64 1.86 3gxfB1 LEU 160 HB3 -0.03 -0.09 -0.02 -0.04 1.64 1.46 3gxfB1 LEU 160 HG -0.01 0.11 0.03 -0.04 1.64 1.72 3gxfB1 LEU 160 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.84 3gxfB1 LEU 160 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.76 3gxfB1 ILE 161 H -0.08 0.56 -0.04 -0.55 8.25 8.14 3gxfB1 ILE 161 HA -0.18 0.01 0.62 -0.75 4.18 3.87 3gxfB1 ILE 161 HB -0.17 0.09 0.10 -0.04 1.89 1.87 3gxfB1 ILE 161 HG12 -0.05 -0.07 -0.04 -0.04 1.49 1.29 3gxfB1 ILE 161 HG13 -0.03 0.12 0.02 -0.04 1.21 1.28 3gxfB1 ILE 161 HG23 -0.15 -0.01 -0.11 -0.04 0.93 0.62 3gxfB1 ILE 161 HD13 0.09 -0.03 -0.12 -0.04 0.88 0.78 3gxfB1 HIS 162 H -0.13 0.63 -0.02 -0.55 8.41 8.34 3gxfB1 HIS 162 HA -0.06 0.05 0.42 -0.75 4.63 4.29 3gxfB1 HIS 162 HB2 -0.04 0.09 0.16 -0.04 3.26 3.43 3gxfB1 HIS 162 HB3 -0.03 -0.04 0.00 -0.04 3.20 3.08 3gxfB1 HIS 162 HD2 -0.03 -0.01 0.01 -0.04 6.97 6.89 3gxfB1 HIS 162 HE1 0.02 -0.04 0.02 -0.04 7.75 7.71 3gxfB1 ARG 163 H 0.01 0.39 -0.36 -0.55 8.46 7.95 3gxfB1 ARG 163 HA -0.00 0.02 0.32 -0.75 4.34 3.92 3gxfB1 ARG 163 HB2 -0.03 0.08 0.13 -0.04 1.90 2.05 3gxfB1 ARG 163 HB3 -0.02 -0.05 -0.05 -0.04 1.80 1.64 3gxfB1 ARG 163 HG2 0.00 -0.05 -0.01 -0.04 1.67 1.56 3gxfB1 ARG 163 HG3 0.02 0.03 0.00 -0.04 1.67 1.68 3gxfB1 ARG 163 HD2 0.00 -0.05 -0.06 -0.04 3.22 3.07 3gxfB1 ARG 163 HD3 -0.00 0.03 -0.12 -0.04 3.22 3.09 3gxfB1 ALA 164 H -0.18 0.46 -0.15 -0.55 8.40 7.99 3gxfB1 ALA 164 HA -0.26 -0.02 0.40 -0.75 4.34 3.71 3gxfB1 ALA 164 HB3 -1.01 0.01 0.07 -0.04 1.41 0.44 3gxfB1 LEU 165 H -0.14 0.57 -0.19 -0.55 8.37 8.07 3gxfB1 LEU 165 HA -0.04 0.05 0.38 -0.75 4.35 3.98 3gxfB1 LEU 165 HB2 -0.02 0.10 0.11 -0.04 1.64 1.79 3gxfB1 LEU 165 HB3 -0.02 -0.02 0.05 -0.04 1.64 1.61 3gxfB1 LEU 165 HG -0.11 0.17 -0.03 -0.04 1.64 1.64 3gxfB1 LEU 165 HD13 -0.05 -0.02 -0.00 -0.04 0.93 0.82 3gxfB1 LEU 165 HD23 -0.09 -0.05 -0.09 -0.04 0.89 0.62 3gxfB1 GLN 166 H -0.02 0.39 -0.23 -0.55 8.47 8.06 3gxfB1 GLN 166 HA 0.01 0.05 0.55 -0.75 4.36 4.21 3gxfB1 GLN 166 HB2 0.01 -0.05 0.08 -0.04 2.15 2.14 3gxfB1 GLN 166 HB3 0.00 0.07 0.14 -0.04 2.02 2.19 3gxfB1 GLN 166 HG2 0.00 -0.10 -0.04 -0.04 2.40 2.23 3gxfB1 GLN 166 HG3 0.01 0.02 -0.24 -0.04 2.39 2.14 3gxfB1 GLN 166 HE21 0.01 -0.05 -0.00 -0.04 6.97 6.88 3gxfB1 GLN 166 HE22 0.01 -0.03 -0.05 -0.04 7.69 7.57 3gxfB1 LEU 167 H 0.01 0.40 -0.23 -0.55 8.37 8.00 3gxfB1 LEU 167 HA 0.04 -0.00 0.51 -0.75 4.35 4.15 3gxfB1 LEU 167 HB2 0.09 0.13 0.01 -0.04 1.64 1.83 3gxfB1 LEU 167 HB3 0.10 -0.16 -0.10 -0.04 1.64 1.44 3gxfB1 LEU 167 HG 0.03 0.11 -0.03 -0.04 1.64 1.70 3gxfB1 LEU 167 HD13 0.07 -0.04 -0.21 -0.04 0.93 0.71 3gxfB1 LEU 167 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.82 3gxfB1 ALA 168 H 0.05 0.25 -0.34 -0.55 8.40 7.81 3gxfB1 ALA 168 HA 0.11 0.30 0.68 -0.75 4.34 4.67 3gxfB1 ALA 168 HB3 0.12 -0.01 0.05 -0.04 1.41 1.53 3gxfB1 GLN 169 H 0.04 0.01 0.22 -0.55 8.47 8.20 3gxfB1 GLN 169 HA 0.03 0.16 0.82 -0.75 4.36 4.61 3gxfB1 GLN 169 HB2 0.02 -0.07 0.15 -0.04 2.15 2.21 3gxfB1 GLN 169 HB3 0.02 -0.04 0.05 -0.04 2.02 2.01 3gxfB1 GLN 169 HG2 0.03 0.04 0.09 -0.04 2.40 2.51 3gxfB1 GLN 169 HG3 0.01 -0.05 0.10 -0.04 2.39 2.41 3gxfB1 GLN 169 HE21 0.02 -0.04 0.01 -0.04 6.97 6.92 3gxfB1 GLN 169 HE22 0.02 -0.05 0.04 -0.04 7.69 7.65 3gxfB1 ARG 170 H 0.03 -0.01 0.07 -0.55 8.46 8.00 3gxfB1 ARG 170 HA 0.01 0.01 0.41 -0.75 4.34 4.01 3gxfB1 ARG 170 HB2 0.04 0.07 -0.02 -0.04 1.90 1.95 3gxfB1 ARG 170 HB3 0.01 0.08 0.09 -0.04 1.80 1.94 3gxfB1 ARG 170 HG2 -0.00 -0.04 0.07 -0.04 1.67 1.66 3gxfB1 ARG 170 HG3 0.00 -0.14 0.09 -0.04 1.67 1.59 3gxfB1 ARG 170 HD2 0.01 0.02 -0.05 -0.04 3.22 3.16 3gxfB1 ARG 170 HD3 0.01 0.02 0.01 -0.04 3.22 3.22 3gxfB1 PRO 171 HA -0.00 0.08 0.63 -0.51 4.44 4.63 3gxfB1 PRO 171 HB2 -0.04 -0.00 -0.04 -0.04 2.28 2.16 3gxfB1 PRO 171 HB3 -0.02 0.00 0.09 -0.04 2.02 2.05 3gxfB1 PRO 171 HG2 -0.02 -0.01 0.10 -0.04 2.03 2.06 3gxfB1 PRO 171 HG3 -0.00 0.02 0.10 -0.04 2.03 2.10 3gxfB1 PRO 171 HD2 -0.01 0.03 0.25 -0.04 3.68 3.91 3gxfB1 PRO 171 HD3 0.00 0.15 0.18 -0.04 3.65 3.94 3gxfB1 VAL 172 H -0.01 0.15 0.16 -0.55 8.24 8.00 3gxfB1 VAL 172 HA 0.01 0.24 0.77 -0.75 4.13 4.40 3gxfB1 VAL 172 HB -0.01 -0.06 -0.02 -0.04 2.12 1.99 3gxfB1 VAL 172 HG13 0.06 -0.06 -0.44 -0.04 0.97 0.49 3gxfB1 VAL 172 HG23 0.08 0.08 -0.13 -0.04 0.95 0.93 3gxfB1 SER 173 H -0.06 0.69 0.19 -0.55 8.46 8.74 3gxfB1 SER 173 HA 0.01 0.14 0.83 -0.75 4.49 4.72 3gxfB1 SER 173 HB2 -0.35 0.04 0.16 -0.04 3.95 3.75 3gxfB1 SER 173 HB3 -0.16 -0.08 -0.07 -0.04 3.93 3.58 3gxfB1 LEU 174 H 0.03 0.23 0.20 -0.55 8.37 8.28 3gxfB1 LEU 174 HA 0.09 0.27 1.01 -0.75 4.35 4.97 3gxfB1 LEU 174 HB2 -0.91 -0.03 0.13 -0.04 1.64 0.79 3gxfB1 LEU 174 HB3 -0.44 -0.00 0.01 -0.04 1.64 1.17 3gxfB1 LEU 174 HG -0.21 0.07 -0.02 -0.04 1.64 1.44 3gxfB1 LEU 174 HD13 -0.49 0.04 -0.12 -0.04 0.93 0.32 3gxfB1 LEU 174 HD23 -0.09 -0.01 -0.19 -0.04 0.89 0.56 3gxfB1 LEU 175 H 0.31 0.65 0.33 -0.55 8.37 9.11 3gxfB1 LEU 175 HA 0.27 0.34 0.91 -0.75 4.35 5.12 3gxfB1 LEU 175 HB2 0.45 0.03 -0.16 -0.04 1.64 1.92 3gxfB1 LEU 175 HB3 0.32 -0.04 -0.01 -0.04 1.64 1.88 3gxfB1 LEU 175 HG 0.14 -0.02 -0.54 -0.04 1.64 1.18 3gxfB1 LEU 175 HD13 -0.19 0.03 -0.36 -0.04 0.93 0.37 3gxfB1 LEU 175 HD23 0.32 -0.02 -0.21 -0.04 0.89 0.93 3gxfB1 ALA 176 H 0.07 0.57 0.34 -0.55 8.40 8.83 3gxfB1 ALA 176 HA 0.09 0.27 0.97 -0.75 4.34 4.92 3gxfB1 ALA 176 HB3 -0.58 -0.01 -0.00 -0.04 1.41 0.77 3gxfB1 SER 177 H 0.10 0.45 0.15 -0.55 8.46 8.61 3gxfB1 SER 177 HA -0.03 0.24 0.60 -0.75 4.49 4.54 3gxfB1 SER 177 HB2 0.20 -0.07 -0.08 -0.04 3.95 3.95 3gxfB1 SER 177 HB3 -0.11 0.03 -0.09 -0.04 3.93 3.72 3gxfB1 PRO 178 HA 0.20 0.16 0.79 -0.51 4.44 5.08 3gxfB1 PRO 178 HB2 0.35 0.05 -0.23 -0.04 2.28 2.40 3gxfB1 PRO 178 HB3 -0.00 0.03 0.03 -0.04 2.02 2.04 3gxfB1 PRO 178 HG2 0.24 0.03 -0.08 -0.04 2.03 2.18 3gxfB1 PRO 178 HG3 -0.34 0.09 -0.07 -0.04 2.03 1.67 3gxfB1 PRO 178 HD2 0.01 0.02 0.06 -0.04 3.68 3.73 3gxfB1 PRO 178 HD3 -0.15 0.22 0.02 -0.04 3.65 3.70 3gxfB1 TRP 179 H 0.43 0.23 0.12 -0.55 7.97 8.20 3gxfB1 TRP 179 HA 0.04 0.15 0.74 -0.75 4.62 4.79 3gxfB1 TRP 179 HB2 0.05 0.16 0.16 -0.04 3.23 3.56 3gxfB1 TRP 179 HB3 0.11 0.01 -0.14 -0.04 3.23 3.18 3gxfB1 TRP 179 HD1 0.48 0.33 0.08 -0.04 7.22 8.06 3gxfB1 TRP 179 HE1 0.36 -0.06 0.00 -0.04 10.20 10.46 3gxfB1 TRP 179 HE3 0.06 -0.03 -0.39 -0.04 7.59 7.19 3gxfB1 TRP 179 HZ2 -0.36 -0.05 -0.05 -0.04 7.44 6.94 3gxfB1 TRP 179 HZ3 0.11 0.12 -0.11 -0.04 7.13 7.21 3gxfB1 TRP 179 HH2 0.11 0.03 -0.12 -0.04 7.19 7.17 3gxfB1 THR 180 H 0.13 0.14 0.13 -0.55 8.28 8.13 3gxfB1 THR 180 HA -0.17 0.23 0.68 -0.75 4.39 4.38 3gxfB1 THR 180 HB -0.01 0.01 -0.03 -0.04 4.32 4.25 3gxfB1 THR 180 HG23 -0.10 -0.06 -0.09 -0.04 1.22 0.93 3gxfB1 SER 181 H -0.73 0.16 0.02 -0.55 8.46 7.37 3gxfB1 SER 181 HA -1.02 0.14 0.75 -0.75 4.49 3.61 3gxfB1 SER 181 HB2 -1.16 -0.01 0.09 -0.04 3.95 2.83 3gxfB1 SER 181 HB3 -2.59 0.01 0.05 -0.04 3.93 1.36 3gxfB1 PRO 182 HA -0.22 0.00 0.49 -0.51 4.44 4.20 3gxfB1 PRO 182 HB2 -1.56 -0.09 -0.06 -0.04 2.28 0.53 3gxfB1 PRO 182 HB3 -0.46 0.19 0.04 -0.04 2.02 1.75 3gxfB1 PRO 182 HG2 -0.01 0.09 0.04 -0.04 2.03 2.11 3gxfB1 PRO 182 HG3 0.16 -0.15 0.01 -0.04 2.03 2.01 3gxfB1 PRO 182 HD2 -0.48 0.13 0.16 -0.04 3.68 3.44 3gxfB1 PRO 182 HD3 -0.31 0.12 0.07 -0.04 3.65 3.49 3gxfB1 THR 183 H -0.14 0.13 0.04 -0.55 8.28 7.77 3gxfB1 THR 183 HA -0.22 0.23 0.09 -0.75 4.39 3.74 3gxfB1 THR 183 HB -0.04 0.09 -0.55 -0.04 4.32 3.77 3gxfB1 THR 183 HG23 -0.07 0.01 -0.25 -0.04 1.22 0.87 3gxfB1 TRP 184 H -0.07 0.05 -0.20 -0.55 7.97 7.20 3gxfB1 TRP 184 HA -0.03 0.18 0.48 -0.75 4.62 4.50 3gxfB1 TRP 184 HB2 -0.03 0.03 0.12 -0.04 3.23 3.30 3gxfB1 TRP 184 HB3 -0.03 0.07 0.10 -0.04 3.23 3.33 3gxfB1 TRP 184 HD1 -0.03 0.05 -0.11 -0.04 7.22 7.09 3gxfB1 TRP 184 HE1 0.02 0.50 -0.08 -0.04 10.20 10.60 3gxfB1 TRP 184 HE3 -0.32 0.06 -0.23 -0.04 7.59 7.05 3gxfB1 TRP 184 HZ2 0.08 0.10 -0.09 -0.04 7.44 7.49 3gxfB1 TRP 184 HZ3 -1.07 0.03 -0.25 -0.04 7.13 5.80 3gxfB1 TRP 184 HH2 -0.06 0.17 -0.44 -0.04 7.19 6.82 3gxfB1 LEU 185 H -0.62 0.35 -0.65 -0.55 8.37 6.89 3gxfB1 LEU 185 HA 0.02 0.10 0.74 -0.75 4.35 4.45 3gxfB1 LEU 185 HB2 -0.67 0.19 -0.02 -0.04 1.64 1.10 3gxfB1 LEU 185 HB3 -0.35 -0.06 0.09 -0.04 1.64 1.28 3gxfB1 LEU 185 HG -1.65 -0.11 -0.18 -0.04 1.64 -0.35 3gxfB1 LEU 185 HD13 -0.36 0.01 -0.05 -0.04 0.93 0.49 3gxfB1 LEU 185 HD23 0.15 0.02 -0.02 -0.04 0.89 1.00 3gxfB1 LYS 186 H -0.22 0.44 -0.31 -0.55 8.42 7.77 3gxfB1 LYS 186 HA -0.31 0.26 0.54 -0.75 4.32 4.06 3gxfB1 LYS 186 HB2 -0.20 -0.01 0.03 -0.04 1.87 1.65 3gxfB1 LYS 186 HB3 -0.23 -0.06 -0.08 -0.04 1.79 1.37 3gxfB1 LYS 186 HG2 -0.44 -0.04 -0.26 -0.04 1.46 0.68 3gxfB1 LYS 186 HG3 -0.43 0.00 -0.19 -0.04 1.46 0.81 3gxfB1 LYS 186 HD2 -0.34 -0.04 -0.09 -0.04 1.69 1.18 3gxfB1 LYS 186 HD3 -0.23 0.07 -0.08 -0.04 1.68 1.40 3gxfB1 LYS 186 HE2 -0.20 -0.19 -0.16 -0.04 2.99 2.40 3gxfB1 LYS 186 HE3 -0.29 -0.09 -0.03 -0.04 2.99 2.54 3gxfB1 THR 187 H -0.20 0.62 0.23 -0.55 8.28 8.38 3gxfB1 THR 187 HA -0.14 0.06 0.32 -0.75 4.39 3.88 3gxfB1 THR 187 HB -0.09 0.01 0.08 -0.04 4.32 4.28 3gxfB1 THR 187 HG23 -0.14 0.04 -0.08 -0.04 1.22 1.00 3gxfB1 ASN 188 H -0.12 0.05 -0.24 -0.55 8.53 7.68 3gxfB1 ASN 188 HA -0.05 0.20 0.73 -0.75 4.76 4.89 3gxfB1 ASN 188 HB2 -0.05 -0.02 0.12 -0.04 2.88 2.89 3gxfB1 ASN 188 HB3 -0.07 0.07 0.11 -0.04 2.79 2.86 3gxfB1 ASN 188 HD21 -0.05 0.50 -0.18 -0.04 7.03 7.25 3gxfB1 ASN 188 HD22 -0.04 -0.13 -0.09 -0.04 7.74 7.44 3gxfB1 GLY 189 H -0.08 0.24 -0.30 -0.55 8.43 7.74 3gxfB1 GLY 189 HA2 -0.03 0.19 0.22 -0.51 4.01 3.88 3gxfB1 GLY 189 HA3 -0.01 0.01 0.20 -0.51 4.01 3.70 3gxfB1 ALA 190 H -0.07 0.13 -0.35 -0.55 8.40 7.57 3gxfB1 ALA 190 HA -0.03 0.09 0.80 -0.75 4.34 4.45 3gxfB1 ALA 190 HB3 -0.01 0.02 -0.08 -0.04 1.41 1.30 3gxfB1 VAL 191 H -0.01 0.08 0.09 -0.55 8.24 7.86 3gxfB1 VAL 191 HA -0.08 0.15 0.45 -0.75 4.13 3.90 3gxfB1 VAL 191 HB -0.03 -0.03 -0.01 -0.04 2.12 2.02 3gxfB1 VAL 191 HG13 -0.10 -0.01 -0.07 -0.04 0.97 0.76 3gxfB1 VAL 191 HG23 -0.00 -0.00 -0.06 -0.04 0.95 0.84 3gxfB1 ASN 192 H 0.06 -0.08 -0.19 -0.55 8.53 7.76 3gxfB1 ASN 192 HA 0.10 0.28 0.54 -0.75 4.76 4.92 3gxfB1 ASN 192 HB2 0.10 0.33 -0.14 -0.04 2.88 3.13 3gxfB1 ASN 192 HB3 0.27 -0.24 -0.48 -0.04 2.79 2.29 3gxfB1 ASN 192 HD21 0.20 -0.08 -0.06 -0.04 7.03 7.05 3gxfB1 ASN 192 HD22 0.26 0.36 -0.06 -0.04 7.74 8.26 3gxfB1 GLY 193 H 0.06 0.69 0.05 -0.55 8.43 8.69 3gxfB1 GLY 193 HA2 0.01 -0.14 0.27 -0.51 4.01 3.64 3gxfB1 GLY 193 HA3 -0.00 0.09 0.47 -0.51 4.01 4.06 3gxfB1 LYS 194 H -0.02 -0.05 0.14 -0.55 8.42 7.93 3gxfB1 LYS 194 HA -0.06 0.25 0.56 -0.75 4.32 4.31 3gxfB1 LYS 194 HB2 -0.02 -0.03 -0.68 -0.04 1.87 1.09 3gxfB1 LYS 194 HB3 -0.03 -0.11 0.03 -0.04 1.79 1.64 3gxfB1 LYS 194 HG2 -0.06 0.02 -0.36 -0.04 1.46 1.02 3gxfB1 LYS 194 HG3 -0.04 0.03 -0.37 -0.04 1.46 1.04 3gxfB1 LYS 194 HD2 -0.03 -0.09 -0.10 -0.04 1.69 1.43 3gxfB1 LYS 194 HD3 -0.04 -0.03 -0.12 -0.04 1.68 1.46 3gxfB1 LYS 194 HE2 -0.02 0.09 -0.06 -0.04 2.99 2.96 3gxfB1 LYS 194 HE3 -0.02 -0.05 -0.04 -0.04 2.99 2.84 3gxfB1 GLY 195 H -0.11 0.70 0.23 -0.55 8.43 8.70 3gxfB1 GLY 195 HA2 -0.11 -0.06 0.48 -0.51 4.01 3.80 3gxfB1 GLY 195 HA3 -0.12 0.03 0.19 -0.51 4.01 3.60 3gxfB1 SER 196 H -0.17 0.10 0.18 -0.55 8.46 8.02 3gxfB1 SER 196 HA -0.40 0.17 0.91 -0.75 4.49 4.41 3gxfB1 SER 196 HB2 -0.44 0.09 0.26 -0.04 3.95 3.81 3gxfB1 SER 196 HB3 -0.24 -0.05 -0.07 -0.04 3.93 3.54 3gxfB1 LEU 197 H -0.58 0.17 0.13 -0.55 8.37 7.55 3gxfB1 LEU 197 HA -0.42 0.20 0.52 -0.75 4.35 3.90 3gxfB1 LEU 197 HB2 -0.45 -0.04 0.07 -0.04 1.64 1.18 3gxfB1 LEU 197 HB3 -0.60 0.05 -0.04 -0.04 1.64 1.00 3gxfB1 LEU 197 HG -0.80 -0.00 -0.00 -0.04 1.64 0.80 3gxfB1 LEU 197 HD13 -0.57 -0.01 -0.05 -0.04 0.93 0.26 3gxfB1 LEU 197 HD23 -0.67 0.01 -0.07 -0.04 0.89 0.11 3gxfB1 LYS 198 H -0.33 0.56 0.28 -0.55 8.42 8.37 3gxfB1 LYS 198 HA -0.21 0.06 0.50 -0.75 4.32 3.92 3gxfB1 LYS 198 HB2 -1.31 -0.03 0.02 -0.04 1.87 0.51 3gxfB1 LYS 198 HB3 -0.75 -0.07 0.03 -0.04 1.79 0.96 3gxfB1 LYS 198 HG2 -0.27 -0.02 -0.13 -0.04 1.46 1.00 3gxfB1 LYS 198 HG3 -0.31 -0.06 -0.56 -0.04 1.46 0.49 3gxfB1 LYS 198 HD2 -0.15 0.16 -0.29 -0.04 1.69 1.37 3gxfB1 LYS 198 HD3 -0.63 -0.03 -0.12 -0.04 1.68 0.86 3gxfB1 LYS 198 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.88 3gxfB1 LYS 198 HE3 -0.23 -0.06 -0.03 -0.04 2.99 2.62 3gxfB1 GLY 199 H -0.09 0.10 0.13 -0.55 8.43 8.03 3gxfB1 GLY 199 HA2 0.07 0.03 0.32 -0.51 4.01 3.92 3gxfB1 GLY 199 HA3 0.26 -0.08 0.30 -0.51 4.01 3.99 3gxfB1 GLN 200 H 0.12 0.11 0.20 -0.55 8.47 8.35 3gxfB1 GLN 200 HA -0.17 0.25 0.89 -0.75 4.36 4.58 3gxfB1 GLN 200 HB2 -0.03 -0.06 0.03 -0.04 2.15 2.04 3gxfB1 GLN 200 HB3 -0.09 0.13 -0.01 -0.04 2.02 2.01 3gxfB1 GLN 200 HG2 -0.02 -0.11 -0.20 -0.04 2.40 2.03 3gxfB1 GLN 200 HG3 -0.04 0.02 -0.05 -0.04 2.39 2.28 3gxfB1 GLN 200 HE21 -0.08 -0.00 -0.03 -0.04 6.97 6.81 3gxfB1 GLN 200 HE22 -0.04 -0.08 -0.10 -0.04 7.69 7.43 3gxfB1 PRO 201 HA -0.42 -0.05 0.47 -0.51 4.44 3.94 3gxfB1 PRO 201 HB2 -0.06 0.04 0.02 -0.04 2.28 2.25 3gxfB1 PRO 201 HB3 0.05 0.16 -0.19 -0.04 2.02 2.00 3gxfB1 PRO 201 HG2 0.01 0.03 0.06 -0.04 2.03 2.08 3gxfB1 PRO 201 HG3 0.15 0.05 0.04 -0.04 2.03 2.23 3gxfB1 PRO 201 HD2 -0.20 0.10 0.20 -0.04 3.68 3.74 3gxfB1 PRO 201 HD3 -0.37 0.18 0.15 -0.04 3.65 3.58 3gxfB1 GLY 202 H 0.09 0.10 0.12 -0.55 8.43 8.20 3gxfB1 GLY 202 HA2 0.05 0.09 0.31 -0.51 4.01 3.95 3gxfB1 GLY 202 HA3 0.01 0.19 0.72 -0.51 4.01 4.42 3gxfB1 ASP 203 H 0.07 0.30 -0.09 -0.55 8.40 8.14 3gxfB1 ASP 203 HA 0.05 0.23 0.51 -0.75 4.63 4.66 3gxfB1 ASP 203 HB2 0.07 -0.04 0.17 -0.04 2.71 2.87 3gxfB1 ASP 203 HB3 0.06 0.17 0.07 -0.04 2.70 2.97 3gxfB1 ILE 204 H -0.03 0.17 0.16 -0.55 8.25 8.00 3gxfB1 ILE 204 HA 0.02 0.15 0.24 -0.75 4.18 3.84 3gxfB1 ILE 204 HB -0.21 0.07 0.12 -0.04 1.89 1.82 3gxfB1 ILE 204 HG12 -0.61 -0.01 -0.13 -0.04 1.49 0.70 3gxfB1 ILE 204 HG13 -0.07 0.03 0.06 -0.04 1.21 1.18 3gxfB1 ILE 204 HG23 -0.67 0.01 0.05 -0.04 0.93 0.28 3gxfB1 ILE 204 HD13 -0.42 0.01 -0.00 -0.04 0.88 0.43 3gxfB1 TYR 205 H -0.01 0.08 -0.05 -0.55 8.29 7.76 3gxfB1 TYR 205 HA 0.34 0.08 0.47 -0.75 4.56 4.70 3gxfB1 TYR 205 HB2 0.21 0.04 0.02 -0.04 3.06 3.29 3gxfB1 TYR 205 HB3 0.02 0.09 0.06 -0.04 2.98 3.11 3gxfB1 TYR 205 HD2 0.24 -0.02 -0.05 -0.04 7.15 7.29 3gxfB1 TYR 205 HE2 0.30 0.05 -0.01 -0.04 6.85 7.15 3gxfB1 HIS 206 H 0.53 0.06 -0.27 -0.55 8.41 8.19 3gxfB1 HIS 206 HA 0.36 0.07 0.38 -0.75 4.63 4.70 3gxfB1 HIS 206 HB2 0.24 0.03 0.06 -0.04 3.26 3.54 3gxfB1 HIS 206 HB3 0.38 -0.01 0.02 -0.04 3.20 3.54 3gxfB1 HIS 206 HD2 0.47 0.00 0.00 -0.04 6.97 7.40 3gxfB1 HIS 206 HE1 0.09 0.28 -0.66 -0.04 7.75 7.42 3gxfB1 GLN 207 H 0.28 0.63 -0.10 -0.55 8.47 8.74 3gxfB1 GLN 207 HA 0.20 0.07 0.43 -0.75 4.36 4.30 3gxfB1 GLN 207 HB2 0.14 -0.04 0.02 -0.04 2.15 2.24 3gxfB1 GLN 207 HB3 0.13 0.01 -0.11 -0.04 2.02 2.01 3gxfB1 GLN 207 HG2 0.11 0.10 -0.20 -0.04 2.40 2.37 3gxfB1 GLN 207 HG3 0.07 -0.00 -0.06 -0.04 2.39 2.36 3gxfB1 GLN 207 HE21 0.01 0.11 0.04 -0.04 6.97 7.09 3gxfB1 GLN 207 HE22 0.05 -0.02 -0.01 -0.04 7.69 7.67 3gxfB1 THR 208 H 0.28 0.66 -0.04 -0.55 8.28 8.63 3gxfB1 THR 208 HA 0.30 0.07 0.50 -0.75 4.39 4.50 3gxfB1 THR 208 HB 0.41 0.08 0.19 -0.04 4.32 4.96 3gxfB1 THR 208 HG23 0.47 -0.02 -0.14 -0.04 1.22 1.49 3gxfB1 TRP 209 H 0.43 0.62 -0.12 -0.55 7.97 8.36 3gxfB1 TRP 209 HA 0.07 -0.03 0.46 -0.75 4.62 4.36 3gxfB1 TRP 209 HB2 -0.09 -0.01 0.10 -0.04 3.23 3.19 3gxfB1 TRP 209 HB3 0.07 0.07 0.10 -0.04 3.23 3.43 3gxfB1 TRP 209 HD1 -0.60 -0.01 -0.07 -0.04 7.22 6.50 3gxfB1 TRP 209 HE1 0.07 0.12 -0.07 -0.04 10.20 10.28 3gxfB1 TRP 209 HE3 -0.44 -0.01 0.07 -0.04 7.59 7.17 3gxfB1 TRP 209 HZ2 -0.14 0.05 -0.21 -0.04 7.44 7.10 3gxfB1 TRP 209 HZ3 -2.15 -0.07 0.05 -0.04 7.13 4.93 3gxfB1 TRP 209 HH2 -0.45 0.12 -0.12 -0.04 7.19 6.70 3gxfB1 ALA 210 H 0.37 0.46 -0.28 -0.55 8.40 8.41 3gxfB1 ALA 210 HA -0.01 0.03 0.53 -0.75 4.34 4.14 3gxfB1 ALA 210 HB3 0.00 0.02 -0.05 -0.04 1.41 1.34 3gxfB1 ARG 211 H 0.18 0.54 -0.11 -0.55 8.46 8.51 3gxfB1 ARG 211 HA 0.06 0.06 0.52 -0.75 4.34 4.24 3gxfB1 ARG 211 HB2 0.17 0.07 0.13 -0.04 1.90 2.23 3gxfB1 ARG 211 HB3 0.08 -0.05 0.02 -0.04 1.80 1.81 3gxfB1 ARG 211 HG2 0.06 -0.00 0.01 -0.04 1.67 1.70 3gxfB1 ARG 211 HG3 0.10 0.12 0.01 -0.04 1.67 1.86 3gxfB1 ARG 211 HD2 0.11 0.01 -0.02 -0.04 3.22 3.27 3gxfB1 ARG 211 HD3 0.07 -0.01 -0.03 -0.04 3.22 3.21 3gxfB1 TYR 212 H 0.27 0.51 -0.26 -0.55 8.29 8.27 3gxfB1 TYR 212 HA 0.03 -0.01 0.47 -0.75 4.56 4.28 3gxfB1 TYR 212 HB2 0.29 0.04 0.10 -0.04 3.06 3.45 3gxfB1 TYR 212 HB3 -0.15 0.28 0.15 -0.04 2.98 3.22 3gxfB1 TYR 212 HD2 -0.02 0.06 -0.18 -0.04 7.15 6.97 3gxfB1 TYR 212 HE2 0.14 -0.08 -0.05 -0.04 6.85 6.82 3gxfB1 PHE 213 H 0.23 0.40 -0.21 -0.55 8.34 8.21 3gxfB1 PHE 213 HA -0.05 -0.01 0.48 -0.75 4.62 4.28 3gxfB1 PHE 213 HB2 -0.16 0.25 0.11 -0.04 3.15 3.32 3gxfB1 PHE 213 HB3 -0.13 0.00 -0.11 -0.04 3.06 2.78 3gxfB1 PHE 213 HD2 -0.41 0.10 0.03 -0.04 7.28 6.96 3gxfB1 PHE 213 HE2 -0.60 0.07 -0.08 -0.04 7.38 6.73 3gxfB1 PHE 213 HZ -0.06 0.11 -0.11 -0.04 7.32 7.21 3gxfB1 VAL 214 H 0.09 0.33 -0.28 -0.55 8.24 7.83 3gxfB1 VAL 214 HA 0.07 0.02 0.41 -0.75 4.13 3.87 3gxfB1 VAL 214 HB 0.03 0.12 0.14 -0.04 2.12 2.36 3gxfB1 VAL 214 HG13 0.09 -0.02 -0.05 -0.04 0.97 0.95 3gxfB1 VAL 214 HG23 0.04 0.05 -0.08 -0.04 0.95 0.92 3gxfB1 LYS 215 H -0.14 0.62 -0.08 -0.55 8.42 8.26 3gxfB1 LYS 215 HA -0.29 0.02 0.58 -0.75 4.32 3.88 3gxfB1 LYS 215 HB2 -0.82 0.03 0.17 -0.04 1.87 1.21 3gxfB1 LYS 215 HB3 -1.86 -0.06 -0.01 -0.04 1.79 -0.18 3gxfB1 LYS 215 HG2 -0.20 0.01 -0.01 -0.04 1.46 1.22 3gxfB1 LYS 215 HG3 -0.26 -0.03 -0.06 -0.04 1.46 1.07 3gxfB1 LYS 215 HD2 -0.45 -0.03 0.02 -0.04 1.69 1.19 3gxfB1 LYS 215 HD3 -0.17 -0.03 0.00 -0.04 1.68 1.44 3gxfB1 LYS 215 HE2 -0.04 -0.02 0.00 -0.04 2.99 2.90 3gxfB1 LYS 215 HE3 -0.07 -0.04 0.03 -0.04 2.99 2.88 3gxfB1 PHE 216 H -0.05 0.67 -0.16 -0.55 8.34 8.25 3gxfB1 PHE 216 HA 0.09 -0.05 0.47 -0.75 4.62 4.37 3gxfB1 PHE 216 HB2 0.07 -0.07 0.08 -0.04 3.15 3.19 3gxfB1 PHE 216 HB3 -0.14 0.20 0.19 -0.04 3.06 3.27 3gxfB1 PHE 216 HD2 -0.14 0.01 -0.07 -0.04 7.28 7.04 3gxfB1 PHE 216 HE2 -0.86 -0.00 -0.09 -0.04 7.38 6.38 3gxfB1 PHE 216 HZ -0.75 0.03 -0.16 -0.04 7.32 6.41 3gxfB1 LEU 217 H -0.05 0.56 -0.16 -0.55 8.37 8.17 3gxfB1 LEU 217 HA -0.36 0.01 0.34 -0.75 4.35 3.58 3gxfB1 LEU 217 HB2 -0.40 0.08 0.14 -0.04 1.64 1.42 3gxfB1 LEU 217 HB3 -0.99 -0.03 0.03 -0.04 1.64 0.61 3gxfB1 LEU 217 HG 0.01 0.21 0.06 -0.04 1.64 1.89 3gxfB1 LEU 217 HD13 -0.04 -0.00 -0.08 -0.04 0.93 0.76 3gxfB1 LEU 217 HD23 -0.19 -0.03 -0.08 -0.04 0.89 0.55 3gxfB1 ASP 218 H -0.09 0.60 -0.14 -0.55 8.40 8.21 3gxfB1 ASP 218 HA 0.17 0.01 0.47 -0.75 4.63 4.52 3gxfB1 ASP 218 HB2 -0.08 0.13 0.18 -0.04 2.71 2.90 3gxfB1 ASP 218 HB3 0.00 -0.06 0.02 -0.04 2.70 2.62 3gxfB1 ALA 219 H -0.08 0.44 -0.35 -0.55 8.40 7.87 3gxfB1 ALA 219 HA 0.01 0.03 0.40 -0.75 4.34 4.03 3gxfB1 ALA 219 HB3 0.04 0.01 0.04 -0.04 1.41 1.46 3gxfB1 TYR 220 H -0.02 0.56 -0.01 -0.55 8.29 8.26 3gxfB1 TYR 220 HA -0.05 -0.00 0.59 -0.75 4.56 4.34 3gxfB1 TYR 220 HB2 -0.37 0.08 0.10 -0.04 3.06 2.83 3gxfB1 TYR 220 HB3 0.05 0.14 -0.07 -0.04 2.98 3.06 3gxfB1 TYR 220 HD2 -0.30 0.06 -0.07 -0.04 7.15 6.80 3gxfB1 TYR 220 HE2 0.06 -0.05 -0.07 -0.04 6.85 6.74 3gxfB1 ALA 221 H 0.04 0.59 -0.19 -0.55 8.40 8.29 3gxfB1 ALA 221 HA 0.08 0.05 0.34 -0.75 4.34 4.06 3gxfB1 ALA 221 HB3 0.13 0.01 0.10 -0.04 1.41 1.61 3gxfB1 GLU 222 H 0.02 0.54 -0.08 -0.55 8.60 8.53 3gxfB1 GLU 222 HA -0.04 -0.02 0.44 -0.75 4.29 3.92 3gxfB1 GLU 222 HB2 -0.03 0.12 0.18 -0.04 2.09 2.32 3gxfB1 GLU 222 HB3 -0.19 -0.05 -0.06 -0.04 1.99 1.66 3gxfB1 GLU 222 HG2 -0.07 -0.06 0.07 -0.04 2.34 2.24 3gxfB1 GLU 222 HG3 -0.03 -0.01 0.09 -0.04 2.34 2.35 3gxfB1 HIS 223 H 0.08 0.34 -0.62 -0.55 8.41 7.67 3gxfB1 HIS 223 HA -0.01 0.09 0.77 -0.75 4.63 4.74 3gxfB1 HIS 223 HB2 -0.19 0.13 0.13 -0.04 3.26 3.29 3gxfB1 HIS 223 HB3 0.01 -0.06 0.18 -0.04 3.20 3.29 3gxfB1 HIS 223 HD2 -0.18 0.27 0.01 -0.04 6.97 7.03 3gxfB1 HIS 223 HE1 -0.06 -0.03 -0.00 -0.04 7.75 7.62 3gxfB1 LYS 224 H 0.05 0.60 -0.29 -0.55 8.42 8.23 3gxfB1 LYS 224 HA 0.06 0.03 0.29 -0.75 4.32 3.95 3gxfB1 LYS 224 HB2 0.15 0.10 -0.22 -0.04 1.87 1.86 3gxfB1 LYS 224 HB3 0.07 -0.05 0.15 -0.04 1.79 1.92 3gxfB1 LYS 224 HG2 0.01 -0.03 -0.00 -0.04 1.46 1.39 3gxfB1 LYS 224 HG3 0.01 0.07 -0.13 -0.04 1.46 1.36 3gxfB1 LYS 224 HD2 -0.06 0.00 -0.12 -0.04 1.69 1.47 3gxfB1 LYS 224 HD3 -0.05 -0.01 -0.05 -0.04 1.68 1.53 3gxfB1 LYS 224 HE2 -0.04 0.03 -0.01 -0.04 2.99 2.93 3gxfB1 LYS 224 HE3 -0.05 -0.05 -0.02 -0.04 2.99 2.83 3gxfB1 LEU 225 H 0.07 0.51 -0.28 -0.55 8.37 8.13 3gxfB1 LEU 225 HA -0.03 0.17 0.96 -0.75 4.35 4.69 3gxfB1 LEU 225 HB2 0.08 -0.05 -0.06 -0.04 1.64 1.57 3gxfB1 LEU 225 HB3 -0.10 -0.04 -0.14 -0.04 1.64 1.33 3gxfB1 LEU 225 HG -0.27 0.23 -0.26 -0.04 1.64 1.29 3gxfB1 LEU 225 HD13 -0.29 -0.04 -0.06 -0.04 0.93 0.50 3gxfB1 LEU 225 HD23 -0.32 0.03 -0.08 -0.04 0.89 0.47 3gxfB1 GLN 226 H -0.07 0.24 0.10 -0.55 8.47 8.19 3gxfB1 GLN 226 HA 0.07 0.10 0.64 -0.75 4.36 4.42 3gxfB1 GLN 226 HB2 0.03 0.01 -0.09 -0.04 2.15 2.06 3gxfB1 GLN 226 HB3 0.00 0.03 -0.01 -0.04 2.02 2.00 3gxfB1 GLN 226 HG2 0.08 -0.01 0.02 -0.04 2.40 2.45 3gxfB1 GLN 226 HG3 0.06 -0.03 -0.04 -0.04 2.39 2.34 3gxfB1 GLN 226 HE21 0.04 -0.00 -0.06 -0.04 6.97 6.91 3gxfB1 GLN 226 HE22 0.05 -0.03 -0.04 -0.04 7.69 7.62 3gxfB1 PHE 227 H 0.21 0.13 0.10 -0.55 8.34 8.24 3gxfB1 PHE 227 HA 0.09 0.14 1.03 -0.75 4.62 5.12 3gxfB1 PHE 227 HB2 -0.01 -0.03 0.01 -0.04 3.15 3.08 3gxfB1 PHE 227 HB3 0.02 0.06 -0.07 -0.04 3.06 3.02 3gxfB1 PHE 227 HD2 0.00 0.07 -0.33 -0.04 7.28 6.98 3gxfB1 PHE 227 HE2 -0.19 -0.01 -0.28 -0.04 7.38 6.86 3gxfB1 PHE 227 HZ -0.23 -0.03 -0.17 -0.04 7.32 6.85 3gxfB1 TRP 228 H 0.32 0.59 0.36 -0.55 7.97 8.70 3gxfB1 TRP 228 HA -0.01 0.16 0.77 -0.75 4.62 4.78 3gxfB1 TRP 228 HB2 -0.04 0.01 0.09 -0.04 3.23 3.25 3gxfB1 TRP 228 HB3 -0.02 0.04 0.03 -0.04 3.23 3.25 3gxfB1 TRP 228 HD1 -0.08 0.05 0.03 -0.04 7.22 7.17 3gxfB1 TRP 228 HE1 -0.10 0.02 -0.08 -0.04 10.20 9.99 3gxfB1 TRP 228 HE3 -0.07 0.02 -0.39 -0.04 7.59 7.11 3gxfB1 TRP 228 HZ2 -0.18 0.02 -0.17 -0.04 7.44 7.07 3gxfB1 TRP 228 HZ3 -0.47 -0.06 -0.25 -0.04 7.13 6.31 3gxfB1 TRP 228 HH2 -1.48 -0.07 -0.24 -0.04 7.19 5.37 3gxfB1 ALA 229 H 0.01 0.40 0.29 -0.55 8.40 8.56 3gxfB1 ALA 229 HA -0.44 0.24 0.76 -0.75 4.34 4.14 3gxfB1 ALA 229 HB3 -1.42 0.01 -0.20 -0.04 1.41 -0.25 3gxfB1 VAL 230 H -0.22 0.85 0.33 -0.55 8.24 8.65 3gxfB1 VAL 230 HA -0.08 0.12 0.85 -0.75 4.13 4.27 3gxfB1 VAL 230 HB 0.09 0.05 0.07 -0.04 2.12 2.29 3gxfB1 VAL 230 HG13 -0.06 -0.02 -0.16 -0.04 0.97 0.69 3gxfB1 VAL 230 HG23 -0.07 0.01 -0.15 -0.04 0.95 0.71 3gxfB1 THR 231 H -0.03 0.54 0.25 -0.55 8.28 8.49 3gxfB1 THR 231 HA -0.08 0.28 0.98 -0.75 4.39 4.81 3gxfB1 THR 231 HB -0.08 0.02 -0.04 -0.04 4.32 4.18 3gxfB1 THR 231 HG23 -0.02 0.01 -0.13 -0.04 1.22 1.03 3gxfB1 ALA 232 H -0.07 0.47 0.19 -0.55 8.40 8.44 3gxfB1 ALA 232 HA -0.04 0.07 0.27 -0.75 4.34 3.89 3gxfB1 ALA 232 HB3 -0.08 -0.02 0.04 -0.04 1.41 1.30 3gxfB1 GLU 233 H -0.05 0.03 -0.67 -0.55 8.60 7.37 3gxfB1 GLU 233 HA 0.05 0.10 0.38 -0.75 4.29 4.07 3gxfB1 GLU 233 HB2 -0.14 0.26 0.00 -0.04 2.09 2.17 3gxfB1 GLU 233 HB3 -0.17 -0.16 -0.28 -0.04 1.99 1.33 3gxfB1 GLU 233 HG2 0.21 0.04 -0.03 -0.04 2.34 2.52 3gxfB1 GLU 233 HG3 -0.10 0.01 -0.46 -0.04 2.34 1.75 3gxfB1 ASN 234 H -0.26 0.76 0.18 -0.55 8.53 8.67 3gxfB1 ASN 234 HA -0.46 0.06 0.76 -0.75 4.76 4.36 3gxfB1 ASN 234 HB2 -1.23 -0.06 -0.08 -0.04 2.88 1.47 3gxfB1 ASN 234 HB3 -1.29 0.07 0.09 -0.04 2.79 1.62 3gxfB1 ASN 234 HD21 -0.57 -0.10 -0.10 -0.04 7.03 6.21 3gxfB1 ASN 234 HD22 -1.41 0.08 -0.11 -0.04 7.74 6.26 3gxfB1 GLU 235 H -0.53 0.78 0.35 -0.55 8.60 8.65 3gxfB1 GLU 235 HA -0.45 -0.03 0.42 -0.75 4.29 3.47 3gxfB1 GLU 235 HB2 -0.36 0.11 -0.08 -0.04 2.09 1.72 3gxfB1 GLU 235 HB3 -0.31 -0.17 0.15 -0.04 1.99 1.63 3gxfB1 GLU 235 HG2 -0.49 -0.08 0.19 -0.04 2.34 1.91 3gxfB1 GLU 235 HG3 -0.42 0.06 0.04 -0.04 2.34 1.98 3gxfB1 PRO 236 HA 0.01 0.33 0.39 -0.51 4.44 4.66 3gxfB1 PRO 236 HB2 0.42 0.04 -0.01 -0.04 2.28 2.70 3gxfB1 PRO 236 HB3 0.11 0.10 0.01 -0.04 2.02 2.21 3gxfB1 PRO 236 HG2 -0.67 -0.13 0.02 -0.04 2.03 1.21 3gxfB1 PRO 236 HG3 -0.32 0.05 0.01 -0.04 2.03 1.73 3gxfB1 PRO 236 HD2 -0.47 0.05 0.04 -0.04 3.68 3.26 3gxfB1 PRO 236 HD3 -0.29 0.36 -0.25 -0.04 3.65 3.43 3gxfB1 SER 237 H -0.21 0.08 -0.29 -0.55 8.46 7.49 3gxfB1 SER 237 HA 0.08 0.12 0.51 -0.75 4.49 4.44 3gxfB1 SER 237 HB2 -0.00 0.02 0.02 -0.04 3.95 3.95 3gxfB1 SER 237 HB3 -0.02 0.02 0.07 -0.04 3.93 3.96 3gxfB1 ALA 238 H -0.30 0.40 -0.17 -0.55 8.40 7.79 3gxfB1 ALA 238 HA -0.43 0.03 0.51 -0.75 4.34 3.70 3gxfB1 ALA 238 HB3 -1.16 0.05 0.08 -0.04 1.41 0.33 3gxfB1 GLY 239 H -0.24 0.31 -0.37 -0.55 8.43 7.58 3gxfB1 GLY 239 HA2 -0.20 0.27 0.45 -0.51 4.01 4.02 3gxfB1 GLY 239 HA3 -0.18 0.00 0.23 -0.51 4.01 3.55 3gxfB1 LEU 240 H -0.12 0.36 -0.62 -0.55 8.37 7.44 3gxfB1 LEU 240 HA -0.05 0.05 0.53 -0.75 4.35 4.13 3gxfB1 LEU 240 HB2 -0.01 0.19 0.02 -0.04 1.64 1.80 3gxfB1 LEU 240 HB3 -0.00 -0.06 0.09 -0.04 1.64 1.62 3gxfB1 LEU 240 HG 0.03 0.07 0.02 -0.04 1.64 1.71 3gxfB1 LEU 240 HD13 0.11 -0.00 -0.06 -0.04 0.93 0.93 3gxfB1 LEU 240 HD23 -0.00 -0.05 -0.35 -0.04 0.89 0.45 3gxfB1 LEU 241 H -0.09 0.39 -0.34 -0.55 8.37 7.78 3gxfB1 LEU 241 HA -0.01 0.09 0.71 -0.75 4.35 4.39 3gxfB1 LEU 241 HB2 0.03 0.15 0.09 -0.04 1.64 1.87 3gxfB1 LEU 241 HB3 0.06 0.03 -0.08 -0.04 1.64 1.61 3gxfB1 LEU 241 HG -0.07 0.10 -0.02 -0.04 1.64 1.61 3gxfB1 LEU 241 HD13 0.05 -0.02 -0.03 -0.04 0.93 0.88 3gxfB1 LEU 241 HD23 0.00 0.00 -0.11 -0.04 0.89 0.74 3gxfB1 SER 242 H 0.00 0.14 0.14 -0.55 8.46 8.19 3gxfB1 SER 242 HA -0.01 -0.01 0.32 -0.75 4.49 4.04 3gxfB1 SER 242 HB2 -0.01 0.03 0.13 -0.04 3.95 4.06 3gxfB1 SER 242 HB3 -0.01 0.02 0.08 -0.04 3.93 3.99 3gxfB1 GLY 243 H -0.00 0.06 0.18 -0.55 8.43 8.12 3gxfB1 GLY 243 HA2 -0.01 0.02 0.29 -0.51 4.01 3.79 3gxfB1 GLY 243 HA3 -0.02 0.06 0.41 -0.51 4.01 3.95 3gxfB1 TYR 244 H 0.08 0.31 -0.44 -0.55 8.29 7.69 3gxfB1 TYR 244 HA -0.13 0.05 0.34 -0.75 4.56 4.06 3gxfB1 TYR 244 HB2 -0.12 0.18 0.02 -0.04 3.06 3.10 3gxfB1 TYR 244 HB3 -0.15 0.03 -0.01 -0.04 2.98 2.81 3gxfB1 TYR 244 HD2 -0.25 0.12 -0.12 -0.04 7.15 6.86 3gxfB1 TYR 244 HE2 -0.70 -0.01 -0.10 -0.04 6.85 5.99 3gxfB1 PRO 245 HA -0.16 0.08 0.25 -0.51 4.44 4.11 3gxfB1 PRO 245 HB2 -0.22 -0.02 -0.02 -0.04 2.28 1.98 3gxfB1 PRO 245 HB3 -0.22 0.06 0.12 -0.04 2.02 1.93 3gxfB1 PRO 245 HG2 -0.51 -0.06 0.06 -0.04 2.03 1.48 3gxfB1 PRO 245 HG3 -0.35 0.05 0.07 -0.04 2.03 1.76 3gxfB1 PRO 245 HD2 -2.02 0.06 0.15 -0.04 3.68 1.82 3gxfB1 PRO 245 HD3 -0.53 0.18 0.21 -0.04 3.65 3.48 3gxfB1 PHE 246 H -0.71 0.12 -0.13 -0.55 8.34 7.07 3gxfB1 PHE 246 HA 0.21 0.23 0.80 -0.75 4.62 5.10 3gxfB1 PHE 246 HB2 0.28 -0.22 0.04 -0.04 3.15 3.21 3gxfB1 PHE 246 HB3 -0.37 0.03 -0.09 -0.04 3.06 2.59 3gxfB1 PHE 246 HD2 0.07 0.04 -0.11 -0.04 7.28 7.24 3gxfB1 PHE 246 HE2 0.28 0.05 -0.02 -0.04 7.38 7.64 3gxfB1 PHE 246 HZ 0.23 -0.00 -0.03 -0.04 7.32 7.48 3gxfB1 GLN 247 H 0.77 -0.03 -0.06 -0.55 8.47 8.61 3gxfB1 GLN 247 HA 0.24 0.33 0.03 -0.75 4.36 4.20 3gxfB1 GLN 247 HB2 0.44 -0.14 0.05 -0.04 2.15 2.45 3gxfB1 GLN 247 HB3 0.24 0.05 -0.10 -0.04 2.02 2.18 3gxfB1 GLN 247 HG2 -0.01 0.03 -0.06 -0.04 2.40 2.32 3gxfB1 GLN 247 HG3 0.15 -0.02 -0.12 -0.04 2.39 2.36 3gxfB1 GLN 247 HE21 -0.25 0.16 -0.16 -0.04 6.97 6.69 3gxfB1 GLN 247 HE22 -0.28 -0.10 -0.05 -0.04 7.69 7.21 3gxfB1 CYS 248 H 0.06 0.68 0.30 -0.55 8.50 8.99 3gxfB1 CYS 248 HA -0.02 0.16 0.60 -0.75 4.58 4.56 3gxfB1 CYS 248 HB2 -0.31 -0.15 -0.08 -0.04 2.97 2.38 3gxfB1 CYS 248 HB3 -0.18 0.02 -0.29 -0.04 2.97 2.48 3gxfB1 LEU 249 H -0.14 0.22 0.10 -0.55 8.37 8.00 3gxfB1 LEU 249 HA -0.25 0.16 0.66 -0.75 4.35 4.17 3gxfB1 LEU 249 HB2 -0.31 -0.06 0.02 -0.04 1.64 1.25 3gxfB1 LEU 249 HB3 -0.09 0.05 0.06 -0.04 1.64 1.61 3gxfB1 LEU 249 HG -0.54 0.05 -0.24 -0.04 1.64 0.87 3gxfB1 LEU 249 HD13 -0.55 -0.01 -0.11 -0.04 0.93 0.22 3gxfB1 LEU 249 HD23 -0.59 -0.03 -0.09 -0.04 0.89 0.14 3gxfB1 GLY 250 H -0.25 0.64 0.31 -0.55 8.43 8.58 3gxfB1 GLY 250 HA2 -0.09 0.32 0.46 -0.51 4.01 4.19 3gxfB1 GLY 250 HA3 -0.16 0.01 0.05 -0.51 4.01 3.39 3gxfB1 PHE 251 H 0.20 0.56 0.20 -0.55 8.34 8.75 3gxfB1 PHE 251 HA -0.07 0.08 0.64 -0.75 4.62 4.52 3gxfB1 PHE 251 HB2 0.18 -0.04 0.02 -0.04 3.15 3.27 3gxfB1 PHE 251 HB3 0.02 -0.01 -0.03 -0.04 3.06 2.99 3gxfB1 PHE 251 HD2 -0.26 -0.01 -0.24 -0.04 7.28 6.72 3gxfB1 PHE 251 HE2 -0.42 0.00 -0.08 -0.04 7.38 6.84 3gxfB1 PHE 251 HZ -0.57 -0.02 -0.06 -0.04 7.32 6.64 3gxfB1 THR 252 H 0.15 0.09 0.10 -0.55 8.28 8.08 3gxfB1 THR 252 HA 0.00 0.22 0.70 -0.75 4.39 4.56 3gxfB1 THR 252 HB -0.11 0.02 0.15 -0.04 4.32 4.33 3gxfB1 THR 252 HG23 0.01 0.05 0.03 -0.04 1.22 1.26 3gxfB1 PRO 253 HA -1.75 0.11 0.51 -0.51 4.44 2.80 3gxfB1 PRO 253 HB2 -0.72 0.09 -0.03 -0.04 2.28 1.57 3gxfB1 PRO 253 HB3 -1.74 0.05 0.15 -0.04 2.02 0.43 3gxfB1 PRO 253 HG2 -0.43 0.04 0.09 -0.04 2.03 1.69 3gxfB1 PRO 253 HG3 -0.78 0.08 0.06 -0.04 2.03 1.35 3gxfB1 PRO 253 HD2 -0.30 0.09 0.25 -0.04 3.68 3.68 3gxfB1 PRO 253 HD3 -0.70 0.19 0.16 -0.04 3.65 3.26 3gxfB1 GLU 254 H -0.27 0.10 -0.21 -0.55 8.60 7.67 3gxfB1 GLU 254 HA -0.13 0.18 0.42 -0.75 4.29 4.01 3gxfB1 GLU 254 HB2 -0.08 -0.09 0.07 -0.04 2.09 1.95 3gxfB1 GLU 254 HB3 -0.06 0.07 -0.03 -0.04 1.99 1.93 3gxfB1 GLU 254 HG2 -0.06 0.06 0.01 -0.04 2.34 2.30 3gxfB1 GLU 254 HG3 -0.10 0.08 0.01 -0.04 2.34 2.29 3gxfB1 HIS 255 H 0.06 -0.00 -0.14 -0.55 8.41 7.79 3gxfB1 HIS 255 HA 0.09 0.07 0.52 -0.75 4.63 4.56 3gxfB1 HIS 255 HB2 0.02 -0.05 0.16 -0.04 3.26 3.36 3gxfB1 HIS 255 HB3 0.17 -0.00 0.20 -0.04 3.20 3.53 3gxfB1 HIS 255 HD2 0.32 -0.10 0.11 -0.04 6.97 7.25 3gxfB1 HIS 255 HE1 -0.24 0.08 0.05 -0.04 7.75 7.60 3gxfB1 GLN 256 H 0.08 0.63 -0.19 -0.55 8.47 8.44 3gxfB1 GLN 256 HA 0.09 0.04 0.39 -0.75 4.36 4.13 3gxfB1 GLN 256 HB2 0.18 0.01 0.02 -0.04 2.15 2.32 3gxfB1 GLN 256 HB3 -0.00 0.07 0.11 -0.04 2.02 2.16 3gxfB1 GLN 256 HG2 0.06 0.03 -0.20 -0.04 2.40 2.25 3gxfB1 GLN 256 HG3 -0.05 0.01 0.03 -0.04 2.39 2.34 3gxfB1 GLN 256 HE21 -0.05 0.08 -0.04 -0.04 6.97 6.91 3gxfB1 GLN 256 HE22 -0.18 0.06 -0.09 -0.04 7.69 7.44 3gxfB1 ARG 257 H -0.05 0.59 -0.06 -0.55 8.46 8.40 3gxfB1 ARG 257 HA -0.02 0.03 0.44 -0.75 4.34 4.05 3gxfB1 ARG 257 HB2 -0.09 0.02 0.10 -0.04 1.90 1.89 3gxfB1 ARG 257 HB3 -0.05 0.03 0.21 -0.04 1.80 1.95 3gxfB1 ARG 257 HG2 -0.02 -0.09 -0.16 -0.04 1.67 1.37 3gxfB1 ARG 257 HG3 -0.05 0.11 0.20 -0.04 1.67 1.89 3gxfB1 ARG 257 HD2 -0.04 -0.06 0.06 -0.04 3.22 3.14 3gxfB1 ARG 257 HD3 -0.07 0.24 0.09 -0.04 3.22 3.44 3gxfB1 ASP 258 H 0.08 0.51 -0.20 -0.55 8.40 8.24 3gxfB1 ASP 258 HA 0.04 0.04 0.45 -0.75 4.63 4.41 3gxfB1 ASP 258 HB2 0.11 0.14 0.25 -0.04 2.71 3.17 3gxfB1 ASP 258 HB3 0.06 -0.07 0.07 -0.04 2.70 2.72 3gxfB1 PHE 259 H 0.38 0.75 0.05 -0.55 8.34 8.96 3gxfB1 PHE 259 HA 0.18 -0.08 0.70 -0.75 4.62 4.66 3gxfB1 PHE 259 HB2 0.52 -0.07 0.13 -0.04 3.15 3.69 3gxfB1 PHE 259 HB3 0.17 0.17 0.18 -0.04 3.06 3.55 3gxfB1 PHE 259 HD2 0.10 -0.03 0.04 -0.04 7.28 7.34 3gxfB1 PHE 259 HE2 0.04 0.14 0.00 -0.04 7.38 7.52 3gxfB1 PHE 259 HZ -0.19 0.06 -0.13 -0.04 7.32 7.01 3gxfB1 ILE 260 H 0.00 0.71 -0.08 -0.55 8.25 8.33 3gxfB1 ILE 260 HA -0.48 -0.09 0.54 -0.75 4.18 3.40 3gxfB1 ILE 260 HB -0.05 0.09 0.18 -0.04 1.89 2.07 3gxfB1 ILE 260 HG12 -0.24 -0.03 -0.02 -0.04 1.49 1.16 3gxfB1 ILE 260 HG13 -0.08 0.10 0.06 -0.04 1.21 1.25 3gxfB1 ILE 260 HG23 -0.04 0.02 -0.13 -0.04 0.93 0.75 3gxfB1 ILE 260 HD13 -0.05 -0.02 -0.10 -0.04 0.88 0.66 3gxfB1 ALA 261 H -0.02 0.57 -0.02 -0.55 8.40 8.38 3gxfB1 ALA 261 HA 0.13 0.25 0.37 -0.75 4.34 4.33 3gxfB1 ALA 261 HB3 0.03 -0.05 -0.04 -0.04 1.41 1.31 3gxfB1 ARG 262 H -0.01 0.61 -0.04 -0.55 8.46 8.47 3gxfB1 ARG 262 HA -0.01 0.10 0.48 -0.75 4.34 4.17 3gxfB1 ARG 262 HB2 0.04 -0.05 0.13 -0.04 1.90 1.99 3gxfB1 ARG 262 HB3 0.02 -0.08 -0.02 -0.04 1.80 1.68 3gxfB1 ARG 262 HG2 0.02 0.04 0.07 -0.04 1.67 1.75 3gxfB1 ARG 262 HG3 0.01 -0.09 -0.12 -0.04 1.67 1.42 3gxfB1 ARG 262 HD2 0.01 0.04 -0.02 -0.04 3.22 3.21 3gxfB1 ARG 262 HD3 0.01 -0.01 -0.10 -0.04 3.22 3.08 3gxfB1 ASP 263 H -0.17 0.36 -0.20 -0.55 8.40 7.84 3gxfB1 ASP 263 HA -0.05 0.15 0.48 -0.75 4.63 4.46 3gxfB1 ASP 263 HB2 -0.07 0.10 0.23 -0.04 2.71 2.93 3gxfB1 ASP 263 HB3 0.15 0.07 -0.11 -0.04 2.70 2.78 3gxfB1 LEU 264 H -0.78 0.54 0.25 -0.55 8.37 7.83 3gxfB1 LEU 264 HA -0.46 0.01 0.25 -0.75 4.35 3.39 3gxfB1 LEU 264 HB2 -1.45 -0.05 0.05 -0.04 1.64 0.14 3gxfB1 LEU 264 HB3 -0.80 0.00 0.06 -0.04 1.64 0.87 3gxfB1 LEU 264 HG -0.61 0.07 -0.17 -0.04 1.64 0.89 3gxfB1 LEU 264 HD13 -1.01 -0.01 0.02 -0.04 0.93 -0.12 3gxfB1 LEU 264 HD23 -0.70 -0.00 -0.08 -0.04 0.89 0.06 3gxfB1 GLY 265 H -0.56 0.49 0.11 -0.55 8.43 7.93 3gxfB1 GLY 265 HA2 -0.68 0.04 0.49 -0.51 4.01 3.35 3gxfB1 GLY 265 HA3 -1.64 0.19 0.32 -0.51 4.01 2.38 3gxfB1 PRO 266 HA -0.15 0.03 0.46 -0.51 4.44 4.27 3gxfB1 PRO 266 HB2 -0.12 0.07 0.00 -0.04 2.28 2.19 3gxfB1 PRO 266 HB3 -0.06 -0.05 0.06 -0.04 2.02 1.92 3gxfB1 PRO 266 HG2 -0.11 0.24 -0.13 -0.04 2.03 2.00 3gxfB1 PRO 266 HG3 -0.06 -0.01 0.03 -0.04 2.03 1.95 3gxfB1 PRO 266 HD2 -0.37 -0.06 -0.62 -0.04 3.68 2.58 3gxfB1 PRO 266 HD3 -0.71 0.26 0.01 -0.04 3.65 3.17 3gxfB1 THR 267 H -0.24 0.49 -0.29 -0.55 8.28 7.69 3gxfB1 THR 267 HA -0.06 0.00 0.33 -0.75 4.39 3.91 3gxfB1 THR 267 HB -0.15 0.03 0.02 -0.04 4.32 4.18 3gxfB1 THR 267 HG23 -0.01 -0.04 -0.22 -0.04 1.22 0.90 3gxfB1 LEU 268 H -0.22 0.60 -0.13 -0.55 8.37 8.07 3gxfB1 LEU 268 HA -0.03 -0.05 0.47 -0.75 4.35 3.99 3gxfB1 LEU 268 HB2 -0.19 0.19 0.18 -0.04 1.64 1.78 3gxfB1 LEU 268 HB3 -0.06 0.08 -0.13 -0.04 1.64 1.48 3gxfB1 LEU 268 HG -0.18 -0.08 -0.04 -0.04 1.64 1.29 3gxfB1 LEU 268 HD13 -0.21 0.01 -0.13 -0.04 0.93 0.56 3gxfB1 LEU 268 HD23 -0.00 -0.01 -0.12 -0.04 0.89 0.72 3gxfB1 ALA 269 H -0.11 0.61 -0.06 -0.55 8.40 8.30 3gxfB1 ALA 269 HA 0.08 0.05 0.55 -0.75 4.34 4.28 3gxfB1 ALA 269 HB3 0.06 0.00 0.11 -0.04 1.41 1.54 3gxfB1 ASN 270 H -0.03 0.58 -0.21 -0.55 8.53 8.33 3gxfB1 ASN 270 HA -0.02 0.04 0.40 -0.75 4.76 4.42 3gxfB1 ASN 270 HB2 -0.02 0.05 0.08 -0.04 2.88 2.96 3gxfB1 ASN 270 HB3 -0.01 -0.12 0.18 -0.04 2.79 2.80 3gxfB1 ASN 270 HD21 -0.01 -0.06 -0.00 -0.04 7.03 6.92 3gxfB1 ASN 270 HD22 -0.01 -0.07 0.01 -0.04 7.74 7.63 3gxfB1 SER 271 H 0.04 0.45 -0.82 -0.55 8.46 7.58 3gxfB1 SER 271 HA -0.01 0.15 0.94 -0.75 4.49 4.81 3gxfB1 SER 271 HB2 0.01 -0.15 0.16 -0.04 3.95 3.92 3gxfB1 SER 271 HB3 0.02 0.20 -0.04 -0.04 3.93 4.07 3gxfB1 THR 272 H -0.18 0.15 0.17 -0.55 8.28 7.87 3gxfB1 THR 272 HA 0.04 0.16 0.47 -0.75 4.39 4.30 3gxfB1 THR 272 HB -0.15 0.02 0.15 -0.04 4.32 4.31 3gxfB1 THR 272 HG23 -0.07 0.00 0.04 -0.04 1.22 1.15 3gxfB1 HIS 273 H -0.09 0.06 -0.45 -0.55 8.41 7.39 3gxfB1 HIS 273 HA -0.07 0.17 0.63 -0.75 4.63 4.61 3gxfB1 HIS 273 HB2 -0.01 0.06 0.04 -0.04 3.26 3.32 3gxfB1 HIS 273 HB3 -0.00 0.00 0.14 -0.04 3.20 3.30 3gxfB1 HIS 273 HD2 -0.00 0.02 0.03 -0.04 6.97 6.98 3gxfB1 HIS 273 HE1 0.02 0.05 -0.12 -0.04 7.75 7.66 3gxfB1 HIS 274 H 0.02 0.27 -0.50 -0.55 8.41 7.66 3gxfB1 HIS 274 HA 0.00 0.13 0.11 -0.75 4.63 4.11 3gxfB1 HIS 274 HB2 0.00 -0.08 0.14 -0.04 3.26 3.29 3gxfB1 HIS 274 HB3 -0.01 0.30 0.27 -0.04 3.20 3.72 3gxfB1 HIS 274 HD2 -0.03 0.14 0.09 -0.04 6.97 7.12 3gxfB1 HIS 274 HE1 0.00 -0.05 -0.04 -0.04 7.75 7.61 3gxfB1 ASN 275 H -0.46 0.02 -0.49 -0.55 8.53 7.04 3gxfB1 ASN 275 HA -0.08 0.13 0.64 -0.75 4.76 4.70 3gxfB1 ASN 275 HB2 -0.17 -0.02 -0.02 -0.04 2.88 2.64 3gxfB1 ASN 275 HB3 -0.07 0.00 0.05 -0.04 2.79 2.73 3gxfB1 ASN 275 HD21 -0.03 -0.04 -0.01 -0.04 7.03 6.91 3gxfB1 ASN 275 HD22 -0.10 0.01 -0.00 -0.04 7.74 7.60 3gxfB1 VAL 276 H -0.05 0.47 -0.11 -0.55 8.24 8.00 3gxfB1 VAL 276 HA -0.06 0.16 0.48 -0.75 4.13 3.96 3gxfB1 VAL 276 HB -0.02 0.05 0.03 -0.04 2.12 2.13 3gxfB1 VAL 276 HG13 -0.06 -0.01 -0.38 -0.04 0.97 0.47 3gxfB1 VAL 276 HG23 0.06 0.01 0.03 -0.04 0.95 1.00 3gxfB1 ARG 277 H -0.31 0.60 0.37 -0.55 8.46 8.56 3gxfB1 ARG 277 HA -0.17 0.18 0.63 -0.75 4.34 4.22 3gxfB1 ARG 277 HB2 -0.64 -0.13 0.01 -0.04 1.90 1.10 3gxfB1 ARG 277 HB3 -0.33 -0.08 0.06 -0.04 1.80 1.41 3gxfB1 ARG 277 HG2 -0.38 0.25 0.20 -0.04 1.67 1.71 3gxfB1 ARG 277 HG3 -0.65 -0.09 0.01 -0.04 1.67 0.91 3gxfB1 ARG 277 HD2 -0.46 -0.06 0.03 -0.04 3.22 2.68 3gxfB1 ARG 277 HD3 -0.22 0.19 -0.08 -0.04 3.22 3.07 3gxfB1 LEU 278 H -0.08 0.19 0.26 -0.55 8.37 8.19 3gxfB1 LEU 278 HA -0.16 0.28 0.99 -0.75 4.35 4.70 3gxfB1 LEU 278 HB2 -0.14 0.07 -0.04 -0.04 1.64 1.49 3gxfB1 LEU 278 HB3 -0.07 0.26 0.28 -0.04 1.64 2.07 3gxfB1 LEU 278 HG -0.11 -0.12 -0.31 -0.04 1.64 1.06 3gxfB1 LEU 278 HD13 -0.20 0.01 -0.15 -0.04 0.93 0.54 3gxfB1 LEU 278 HD23 -0.19 0.00 -0.15 -0.04 0.89 0.52 3gxfB1 LEU 279 H -0.14 0.64 0.39 -0.55 8.37 8.71 3gxfB1 LEU 279 HA -0.07 0.32 1.03 -0.75 4.35 4.88 3gxfB1 LEU 279 HB2 -0.08 -0.12 -0.00 -0.04 1.64 1.39 3gxfB1 LEU 279 HB3 -0.04 -0.03 -0.22 -0.04 1.64 1.31 3gxfB1 LEU 279 HG -0.31 0.12 -0.28 -0.04 1.64 1.13 3gxfB1 LEU 279 HD13 -0.27 -0.02 -0.29 -0.04 0.93 0.31 3gxfB1 LEU 279 HD23 -0.18 0.02 -0.42 -0.04 0.89 0.27 3gxfB1 MET 280 H -0.05 0.56 0.31 -0.55 8.47 8.74 3gxfB1 MET 280 HA -0.05 0.07 0.73 -0.75 4.52 4.51 3gxfB1 MET 280 HB2 0.05 -0.13 0.09 -0.04 2.15 2.12 3gxfB1 MET 280 HB3 -0.02 0.08 0.03 -0.04 2.03 2.08 3gxfB1 MET 280 HG2 -0.04 0.26 0.05 -0.04 2.63 2.85 3gxfB1 MET 280 HG3 -0.02 -0.12 -0.23 -0.04 2.56 2.15 3gxfB1 MET 280 HE3 0.17 0.00 -0.23 -0.04 2.10 1.99 3gxfB1 LEU 281 H -0.02 0.13 0.07 -0.55 8.37 8.00 3gxfB1 LEU 281 HA -0.48 -0.03 0.32 -0.75 4.35 3.40 3gxfB1 LEU 281 HB2 -0.10 -0.02 -0.11 -0.04 1.64 1.37 3gxfB1 LEU 281 HB3 -0.14 0.16 0.23 -0.04 1.64 1.84 3gxfB1 LEU 281 HG -0.42 -0.10 -0.14 -0.04 1.64 0.95 3gxfB1 LEU 281 HD13 -0.94 -0.02 -0.10 -0.04 0.93 -0.17 3gxfB1 LEU 281 HD23 -0.16 0.05 -0.19 -0.04 0.89 0.55 3gxfB1 ASP 282 H -0.18 0.53 0.36 -0.55 8.40 8.56 3gxfB1 ASP 282 HA -0.20 -0.07 0.10 -0.75 4.63 3.71 3gxfB1 ASP 282 HB2 -0.15 -0.01 -0.29 -0.04 2.71 2.22 3gxfB1 ASP 282 HB3 -0.28 0.42 0.21 -0.04 2.70 3.01 3gxfB1 ASP 283 H -0.39 0.46 0.07 -0.55 8.40 7.99 3gxfB1 ASP 283 HA -0.64 0.08 0.68 -0.75 4.63 3.99 3gxfB1 ASP 283 HB2 -0.61 0.27 -0.47 -0.04 2.71 1.85 3gxfB1 ASP 283 HB3 -0.57 0.07 -0.17 -0.04 2.70 1.99 3gxfB1 GLN 284 H -0.23 0.12 0.13 -0.55 8.47 7.94 3gxfB1 GLN 284 HA -0.00 0.17 0.25 -0.75 4.36 4.03 3gxfB1 GLN 284 HB2 -0.08 -0.01 0.06 -0.04 2.15 2.08 3gxfB1 GLN 284 HB3 -0.00 -0.06 0.01 -0.04 2.02 1.93 3gxfB1 GLN 284 HG2 -0.07 0.03 0.07 -0.04 2.40 2.39 3gxfB1 GLN 284 HG3 0.04 0.09 -0.04 -0.04 2.39 2.44 3gxfB1 GLN 284 HE21 0.31 0.01 -0.07 -0.04 6.97 7.19 3gxfB1 GLN 284 HE22 0.01 0.08 -0.01 -0.04 7.69 7.73 3gxfB1 ARG 285 H -0.02 0.19 0.14 -0.55 8.46 8.22 3gxfB1 ARG 285 HA -0.05 0.14 0.27 -0.75 4.34 3.94 3gxfB1 ARG 285 HB2 -0.01 0.05 0.08 -0.04 1.90 1.97 3gxfB1 ARG 285 HB3 -0.01 0.04 0.11 -0.04 1.80 1.89 3gxfB1 ARG 285 HG2 -0.03 -0.12 -0.02 -0.04 1.67 1.46 3gxfB1 ARG 285 HG3 -0.04 0.07 -0.22 -0.04 1.67 1.45 3gxfB1 ARG 285 HD2 -0.02 -0.05 0.02 -0.04 3.22 3.12 3gxfB1 ARG 285 HD3 0.00 -0.00 0.02 -0.04 3.22 3.20 3gxfB1 LEU 286 H -0.05 -0.07 -0.41 -0.55 8.37 7.30 3gxfB1 LEU 286 HA -0.04 0.19 0.49 -0.75 4.35 4.23 3gxfB1 LEU 286 HB2 -0.06 0.11 0.03 -0.04 1.64 1.69 3gxfB1 LEU 286 HB3 -0.07 -0.07 0.03 -0.04 1.64 1.49 3gxfB1 LEU 286 HG -0.02 0.06 -0.15 -0.04 1.64 1.49 3gxfB1 LEU 286 HD13 -0.05 0.00 -0.03 -0.04 0.93 0.81 3gxfB1 LEU 286 HD23 -0.04 -0.04 -0.06 -0.04 0.89 0.71 3gxfB1 LEU 287 H -0.07 0.17 -0.23 -0.55 8.37 7.70 3gxfB1 LEU 287 HA 0.12 0.04 0.34 -0.75 4.35 4.10 3gxfB1 LEU 287 HB2 -0.31 0.20 -0.02 -0.04 1.64 1.46 3gxfB1 LEU 287 HB3 -0.33 -0.09 0.09 -0.04 1.64 1.27 3gxfB1 LEU 287 HG -0.12 -0.07 0.03 -0.04 1.64 1.44 3gxfB1 LEU 287 HD13 -0.63 -0.02 -0.01 -0.04 0.93 0.24 3gxfB1 LEU 287 HD23 0.20 0.01 0.00 -0.04 0.89 1.06 3gxfB1 LEU 288 H 0.02 0.48 -0.92 -0.55 8.37 7.40 3gxfB1 LEU 288 HA 0.14 -0.10 0.83 -0.75 4.35 4.46 3gxfB1 LEU 288 HB2 0.03 0.19 0.05 -0.04 1.64 1.87 3gxfB1 LEU 288 HB3 0.07 0.12 -0.01 -0.04 1.64 1.78 3gxfB1 LEU 288 HG -0.01 -0.08 -0.21 -0.04 1.64 1.30 3gxfB1 LEU 288 HD13 0.03 0.02 -0.13 -0.04 0.93 0.81 3gxfB1 LEU 288 HD23 0.09 -0.01 -0.09 -0.04 0.89 0.85 3gxfB1 PRO 289 HA 0.14 0.01 0.38 -0.51 4.44 4.45 3gxfB1 PRO 289 HB2 0.14 -0.01 -0.00 -0.04 2.28 2.37 3gxfB1 PRO 289 HB3 0.11 0.10 0.04 -0.04 2.02 2.23 3gxfB1 PRO 289 HG2 0.09 -0.03 0.06 -0.04 2.03 2.10 3gxfB1 PRO 289 HG3 0.06 0.11 0.11 -0.04 2.03 2.26 3gxfB1 PRO 289 HD2 0.07 0.02 0.33 -0.04 3.68 4.07 3gxfB1 PRO 289 HD3 0.06 0.41 0.35 -0.04 3.65 4.42 3gxfB1 HIS 290 H 0.23 0.26 -0.12 -0.55 8.41 8.23 3gxfB1 HIS 290 HA 0.08 0.04 0.31 -0.75 4.63 4.31 3gxfB1 HIS 290 HB2 0.07 0.05 0.08 -0.04 3.26 3.42 3gxfB1 HIS 290 HB3 0.15 0.07 0.10 -0.04 3.20 3.47 3gxfB1 HIS 290 HD2 0.02 0.03 0.03 -0.04 6.97 7.00 3gxfB1 HIS 290 HE1 -0.10 -0.04 -0.02 -0.04 7.75 7.55 3gxfB1 TRP 291 H 0.42 0.66 0.12 -0.55 7.97 8.62 3gxfB1 TRP 291 HA -0.19 -0.04 0.51 -0.75 4.62 4.14 3gxfB1 TRP 291 HB2 -0.03 0.17 0.05 -0.04 3.23 3.38 3gxfB1 TRP 291 HB3 -0.07 -0.01 -0.08 -0.04 3.23 3.03 3gxfB1 TRP 291 HD1 0.06 0.10 0.12 -0.04 7.22 7.46 3gxfB1 TRP 291 HE1 0.02 -0.00 0.04 -0.04 10.20 10.21 3gxfB1 TRP 291 HE3 -0.08 0.02 0.00 -0.04 7.59 7.49 3gxfB1 TRP 291 HZ2 -0.01 0.10 -0.05 -0.04 7.44 7.45 3gxfB1 TRP 291 HZ3 -0.09 0.01 -0.04 -0.04 7.13 6.97 3gxfB1 TRP 291 HH2 0.01 0.09 -0.24 -0.04 7.19 7.01 3gxfB1 ALA 292 H 0.17 0.14 -0.31 -0.55 8.40 7.85 3gxfB1 ALA 292 HA -0.03 0.01 0.48 -0.75 4.34 4.04 3gxfB1 ALA 292 HB3 0.12 0.05 0.05 -0.04 1.41 1.60 3gxfB1 LYS 293 H 0.13 0.52 0.00 -0.55 8.42 8.52 3gxfB1 LYS 293 HA 0.31 0.08 0.47 -0.75 4.32 4.44 3gxfB1 LYS 293 HB2 0.08 0.00 0.14 -0.04 1.87 2.05 3gxfB1 LYS 293 HB3 0.09 -0.02 -0.02 -0.04 1.79 1.81 3gxfB1 LYS 293 HG2 0.15 0.03 -0.00 -0.04 1.46 1.60 3gxfB1 LYS 293 HG3 0.25 0.03 -0.02 -0.04 1.46 1.67 3gxfB1 LYS 293 HD2 0.09 0.01 -0.09 -0.04 1.69 1.67 3gxfB1 LYS 293 HD3 0.14 -0.07 -0.10 -0.04 1.68 1.60 3gxfB1 LYS 293 HE2 0.08 -0.04 -0.03 -0.04 2.99 2.96 3gxfB1 LYS 293 HE3 0.06 0.03 -0.02 -0.04 2.99 3.02 3gxfB1 VAL 294 H -0.21 0.58 -0.00 -0.55 8.24 8.07 3gxfB1 VAL 294 HA -0.12 0.01 0.33 -0.75 4.13 3.60 3gxfB1 VAL 294 HB -0.42 0.07 0.09 -0.04 2.12 1.81 3gxfB1 VAL 294 HG13 -0.24 -0.04 -0.27 -0.04 0.97 0.39 3gxfB1 VAL 294 HG23 -0.54 0.01 0.01 -0.04 0.95 0.39 3gxfB1 VAL 295 H -0.13 0.42 -0.25 -0.55 8.24 7.73 3gxfB1 VAL 295 HA -0.10 0.03 0.63 -0.75 4.13 3.93 3gxfB1 VAL 295 HB -0.08 0.09 0.12 -0.04 2.12 2.22 3gxfB1 VAL 295 HG13 -0.06 -0.01 -0.19 -0.04 0.97 0.67 3gxfB1 VAL 295 HG23 -0.03 -0.03 0.04 -0.04 0.95 0.88 3gxfB1 LEU 296 H -0.25 0.70 0.08 -0.55 8.37 8.36 3gxfB1 LEU 296 HA -0.21 0.04 0.32 -0.75 4.35 3.75 3gxfB1 LEU 296 HB2 -1.33 0.15 0.09 -0.04 1.64 0.50 3gxfB1 LEU 296 HB3 -0.79 0.02 0.05 -0.04 1.64 0.88 3gxfB1 LEU 296 HG -0.35 -0.11 0.04 -0.04 1.64 1.18 3gxfB1 LEU 296 HD13 -0.59 -0.01 -0.05 -0.04 0.93 0.24 3gxfB1 LEU 296 HD23 -0.20 0.00 -0.09 -0.04 0.89 0.57 3gxfB1 THR 297 H -0.05 0.41 -0.20 -0.55 8.28 7.89 3gxfB1 THR 297 HA 0.08 0.13 0.61 -0.75 4.39 4.45 3gxfB1 THR 297 HB 0.06 -0.07 0.14 -0.04 4.32 4.40 3gxfB1 THR 297 HG23 0.20 0.03 0.05 -0.04 1.22 1.46 3gxfB1 ASP 298 H -0.05 0.35 -0.49 -0.55 8.40 7.65 3gxfB1 ASP 298 HA -0.02 0.15 0.82 -0.75 4.63 4.83 3gxfB1 ASP 298 HB2 -0.03 0.07 0.09 -0.04 2.71 2.79 3gxfB1 ASP 298 HB3 -0.04 0.17 0.29 -0.04 2.70 3.08 3gxfB1 PRO 299 HA -0.05 0.11 0.32 -0.51 4.44 4.31 3gxfB1 PRO 299 HB2 -0.04 0.03 0.00 -0.04 2.28 2.22 3gxfB1 PRO 299 HB3 -0.03 0.07 0.10 -0.04 2.02 2.12 3gxfB1 PRO 299 HG2 -0.02 -0.04 0.09 -0.04 2.03 2.02 3gxfB1 PRO 299 HG3 -0.02 0.05 0.09 -0.04 2.03 2.12 3gxfB1 PRO 299 HD2 -0.02 0.04 0.31 -0.04 3.68 3.98 3gxfB1 PRO 299 HD3 -0.01 0.32 0.11 -0.04 3.65 4.03 3gxfB1 GLU 300 H -0.03 0.04 -0.37 -0.55 8.60 7.70 3gxfB1 GLU 300 HA -0.07 0.15 0.53 -0.75 4.29 4.14 3gxfB1 GLU 300 HB2 0.00 -0.06 -0.00 -0.04 2.09 2.00 3gxfB1 GLU 300 HB3 0.03 0.08 0.01 -0.04 1.99 2.07 3gxfB1 GLU 300 HG2 -0.02 -0.07 -0.01 -0.04 2.34 2.20 3gxfB1 GLU 300 HG3 -0.00 -0.01 -0.01 -0.04 2.34 2.28 3gxfB1 ALA 301 H -0.02 0.16 -0.05 -0.55 8.40 7.95 3gxfB1 ALA 301 HA 0.10 0.08 0.64 -0.75 4.34 4.41 3gxfB1 ALA 301 HB3 -0.02 0.06 0.20 -0.04 1.41 1.60 3gxfB1 ALA 302 H -0.06 0.60 0.03 -0.55 8.40 8.42 3gxfB1 ALA 302 HA -0.09 -0.02 0.22 -0.75 4.34 3.69 3gxfB1 ALA 302 HB3 -0.08 0.03 0.03 -0.04 1.41 1.35 3gxfB1 LYS 303 H -0.18 0.40 -0.21 -0.55 8.42 7.87 3gxfB1 LYS 303 HA -0.16 0.03 0.34 -0.75 4.32 3.78 3gxfB1 LYS 303 HB2 -0.26 -0.05 0.10 -0.04 1.87 1.61 3gxfB1 LYS 303 HB3 -0.24 0.08 0.14 -0.04 1.79 1.73 3gxfB1 LYS 303 HG2 -1.30 0.07 -0.20 -0.04 1.46 -0.01 3gxfB1 LYS 303 HG3 -0.87 -0.05 -0.13 -0.04 1.46 0.38 3gxfB1 LYS 303 HD2 -0.26 0.04 0.07 -0.04 1.69 1.49 3gxfB1 LYS 303 HD3 -0.46 0.18 0.09 -0.04 1.68 1.45 3gxfB1 LYS 303 HE2 -0.30 0.01 -0.03 -0.04 2.99 2.63 3gxfB1 LYS 303 HE3 -0.21 -0.04 -0.01 -0.04 2.99 2.69 3gxfB1 TYR 304 H -0.14 0.40 -0.56 -0.55 8.29 7.43 3gxfB1 TYR 304 HA -0.05 0.17 0.78 -0.75 4.56 4.70 3gxfB1 TYR 304 HB2 -0.10 0.11 0.01 -0.04 3.06 3.05 3gxfB1 TYR 304 HB3 -0.11 -0.11 0.07 -0.04 2.98 2.79 3gxfB1 TYR 304 HD2 -0.07 0.06 0.00 -0.04 7.15 7.10 3gxfB1 TYR 304 HE2 -0.05 0.03 -0.03 -0.04 6.85 6.75 3gxfB1 VAL 305 H -0.01 0.43 -0.04 -0.55 8.24 8.07 3gxfB1 VAL 305 HA -0.01 0.08 0.84 -0.75 4.13 4.29 3gxfB1 VAL 305 HB -0.06 0.07 0.09 -0.04 2.12 2.17 3gxfB1 VAL 305 HG13 -0.06 -0.04 -0.11 -0.04 0.97 0.72 3gxfB1 VAL 305 HG23 -0.03 0.01 -0.16 -0.04 0.95 0.72 3gxfB1 HIS 306 H 0.06 0.31 0.36 -0.55 8.41 8.60 3gxfB1 HIS 306 HA -0.02 0.17 0.73 -0.75 4.63 4.75 3gxfB1 HIS 306 HB2 -0.05 0.03 0.14 -0.04 3.26 3.33 3gxfB1 HIS 306 HB3 -0.12 -0.01 0.08 -0.04 3.20 3.12 3gxfB1 HIS 306 HD2 -0.08 -0.07 -0.22 -0.04 6.97 6.56 3gxfB1 HIS 306 HE1 0.09 0.00 0.03 -0.04 7.75 7.83 3gxfB1 GLY 307 H -0.03 0.25 0.17 -0.55 8.43 8.27 3gxfB1 GLY 307 HA2 -0.09 0.22 0.66 -0.51 4.01 4.28 3gxfB1 GLY 307 HA3 -0.07 -0.02 0.09 -0.51 4.01 3.50 3gxfB1 ILE 308 H 0.03 0.94 0.29 -0.55 8.25 8.96 3gxfB1 ILE 308 HA -0.01 0.11 1.05 -0.75 4.18 4.57 3gxfB1 ILE 308 HB 0.04 0.07 0.13 -0.04 1.89 2.09 3gxfB1 ILE 308 HG12 -0.02 -0.12 -0.13 -0.04 1.49 1.19 3gxfB1 ILE 308 HG13 -0.03 -0.01 -0.50 -0.04 1.21 0.63 3gxfB1 ILE 308 HG23 -0.00 -0.04 -0.22 -0.04 0.93 0.62 3gxfB1 ILE 308 HD13 0.02 0.05 -0.11 -0.04 0.88 0.80 3gxfB1 ALA 309 H -0.02 0.58 0.29 -0.55 8.40 8.70 3gxfB1 ALA 309 HA 0.14 0.43 0.85 -0.75 4.34 5.01 3gxfB1 ALA 309 HB3 0.06 -0.02 -0.00 -0.04 1.41 1.41 3gxfB1 VAL 310 H -0.02 0.53 0.50 -0.55 8.24 8.71 3gxfB1 VAL 310 HA -0.08 0.29 1.20 -0.75 4.13 4.79 3gxfB1 VAL 310 HB -0.02 -0.02 0.00 -0.04 2.12 2.04 3gxfB1 VAL 310 HG13 -0.02 0.02 -0.25 -0.04 0.97 0.69 3gxfB1 VAL 310 HG23 -0.04 0.02 -0.08 -0.04 0.95 0.81 3gxfB1 HIS 311 H -0.01 0.45 -0.00 -0.55 8.41 8.31 3gxfB1 HIS 311 HA -0.18 0.38 0.98 -0.75 4.63 5.06 3gxfB1 HIS 311 HB2 0.03 -0.14 -0.19 -0.04 3.26 2.92 3gxfB1 HIS 311 HB3 0.25 -0.08 -0.02 -0.04 3.20 3.31 3gxfB1 HIS 311 HD2 -0.16 -0.10 -0.71 -0.04 6.97 5.95 3gxfB1 HIS 311 HE1 -0.41 0.02 -0.09 -0.04 7.75 7.23 3gxfB1 TRP 312 H -0.11 0.36 0.29 -0.55 7.97 7.96 3gxfB1 TRP 312 HA -0.12 0.15 0.42 -0.75 4.62 4.32 3gxfB1 TRP 312 HB2 -0.10 0.05 0.09 -0.04 3.23 3.23 3gxfB1 TRP 312 HB3 -0.39 0.15 0.12 -0.04 3.23 3.06 3gxfB1 TRP 312 HD1 -1.50 -0.20 0.13 -0.04 7.22 5.61 3gxfB1 TRP 312 HE1 -0.43 0.18 0.14 -0.04 10.20 10.05 3gxfB1 TRP 312 HE3 0.18 0.05 -0.04 -0.04 7.59 7.73 3gxfB1 TRP 312 HZ2 0.09 0.04 -0.12 -0.04 7.44 7.41 3gxfB1 TRP 312 HZ3 0.16 0.24 -0.24 -0.04 7.13 7.24 3gxfB1 TRP 312 HH2 0.24 -0.05 -0.22 -0.04 7.19 7.12 3gxfB1 TYR 313 H 0.07 0.12 -0.02 -0.55 8.29 7.91 3gxfB1 TYR 313 HA -0.06 0.09 0.27 -0.75 4.56 4.11 3gxfB1 TYR 313 HB2 0.16 -0.00 -0.01 -0.04 3.06 3.17 3gxfB1 TYR 313 HB3 0.19 0.07 0.09 -0.04 2.98 3.29 3gxfB1 TYR 313 HD2 0.28 -0.01 -0.01 -0.04 7.15 7.36 3gxfB1 TYR 313 HE2 0.03 0.06 -0.09 -0.04 6.85 6.81 3gxfB1 LEU 314 H 0.09 0.04 -0.46 -0.55 8.37 7.50 3gxfB1 LEU 314 HA -0.02 0.26 0.94 -0.75 4.35 4.78 3gxfB1 LEU 314 HB2 -0.01 -0.15 0.00 -0.04 1.64 1.44 3gxfB1 LEU 314 HB3 -0.13 0.05 0.13 -0.04 1.64 1.65 3gxfB1 LEU 314 HG 0.12 -0.10 -0.25 -0.04 1.64 1.36 3gxfB1 LEU 314 HD13 0.01 0.01 -0.04 -0.04 0.93 0.86 3gxfB1 LEU 314 HD23 0.16 0.12 -0.05 -0.04 0.89 1.08 3gxfB1 ASP 315 H -0.04 0.64 0.07 -0.55 8.40 8.51 3gxfB1 ASP 315 HA -0.05 0.08 0.54 -0.75 4.63 4.44 3gxfB1 ASP 315 HB2 -0.13 0.05 0.17 -0.04 2.71 2.75 3gxfB1 ASP 315 HB3 -0.02 0.03 -0.01 -0.04 2.70 2.67 3gxfB1 PHE 316 H 0.21 0.11 -0.29 -0.55 8.34 7.82 3gxfB1 PHE 316 HA -0.05 0.12 0.18 -0.75 4.62 4.12 3gxfB1 PHE 316 HB2 -0.03 0.03 0.05 -0.04 3.15 3.16 3gxfB1 PHE 316 HB3 -0.12 -0.01 0.02 -0.04 3.06 2.91 3gxfB1 PHE 316 HD2 -0.07 -0.02 -0.13 -0.04 7.28 7.03 3gxfB1 PHE 316 HE2 0.04 0.17 0.06 -0.04 7.38 7.61 3gxfB1 PHE 316 HZ 0.10 -0.00 0.00 -0.04 7.32 7.38 3gxfB1 LEU 317 H -0.72 0.21 -0.42 -0.55 8.37 6.90 3gxfB1 LEU 317 HA -0.29 0.16 0.81 -0.75 4.35 4.27 3gxfB1 LEU 317 HB2 -0.33 0.05 -0.06 -0.04 1.64 1.25 3gxfB1 LEU 317 HB3 -0.24 0.00 0.14 -0.04 1.64 1.51 3gxfB1 LEU 317 HG -1.09 -0.06 0.00 -0.04 1.64 0.45 3gxfB1 LEU 317 HD13 -0.15 -0.01 0.01 -0.04 0.93 0.74 3gxfB1 LEU 317 HD23 -0.28 0.01 -0.03 -0.04 0.89 0.55 3gxfB1 ALA 318 H -0.18 0.39 -0.37 -0.55 8.40 7.69 3gxfB1 ALA 318 HA -0.08 0.17 0.77 -0.75 4.34 4.45 3gxfB1 ALA 318 HB3 -0.08 -0.02 -0.04 -0.04 1.41 1.22 3gxfB1 PRO 319 HA -0.07 0.08 0.50 -0.51 4.44 4.44 3gxfB1 PRO 319 HB2 -0.06 -0.14 0.08 -0.04 2.28 2.11 3gxfB1 PRO 319 HB3 -0.05 0.05 0.12 -0.04 2.02 2.10 3gxfB1 PRO 319 HG2 -0.03 0.04 0.06 -0.04 2.03 2.06 3gxfB1 PRO 319 HG3 -0.03 0.08 0.01 -0.04 2.03 2.05 3gxfB1 PRO 319 HD2 -0.05 0.08 0.16 -0.04 3.68 3.83 3gxfB1 PRO 319 HD3 -0.06 0.26 -0.16 -0.04 3.65 3.65 3gxfB1 ALA 320 H -0.18 0.17 0.22 -0.55 8.40 8.07 3gxfB1 ALA 320 HA -0.19 0.06 0.39 -0.75 4.34 3.84 3gxfB1 ALA 320 HB3 -0.53 0.04 0.11 -0.04 1.41 1.00 3gxfB1 LYS 321 H -0.32 0.06 -0.27 -0.55 8.42 7.34 3gxfB1 LYS 321 HA -0.21 0.12 0.34 -0.75 4.32 3.82 3gxfB1 LYS 321 HB2 0.00 0.05 0.07 -0.04 1.87 1.96 3gxfB1 LYS 321 HB3 -0.04 -0.04 0.07 -0.04 1.79 1.75 3gxfB1 LYS 321 HG2 0.06 0.01 -0.27 -0.04 1.46 1.22 3gxfB1 LYS 321 HG3 0.18 0.03 0.01 -0.04 1.46 1.64 3gxfB1 LYS 321 HD2 0.09 -0.02 -0.01 -0.04 1.69 1.71 3gxfB1 LYS 321 HD3 0.07 0.01 -0.05 -0.04 1.68 1.66 3gxfB1 LYS 321 HE2 0.18 0.02 -0.00 -0.04 2.99 3.15 3gxfB1 LYS 321 HE3 0.10 0.01 -0.02 -0.04 2.99 3.03 3gxfB1 ALA 322 H -0.06 0.11 -0.15 -0.55 8.40 7.75 3gxfB1 ALA 322 HA 0.01 0.04 0.34 -0.75 4.34 3.97 3gxfB1 ALA 322 HB3 -0.02 0.03 0.07 -0.04 1.41 1.45 3gxfB1 THR 323 H -0.05 0.21 -0.53 -0.55 8.28 7.37 3gxfB1 THR 323 HA 0.03 0.19 0.42 -0.75 4.39 4.28 3gxfB1 THR 323 HB 0.00 0.02 0.00 -0.04 4.32 4.30 3gxfB1 THR 323 HG23 -0.02 0.05 -0.13 -0.04 1.22 1.07 3gxfB1 LEU 324 H -0.02 0.21 0.16 -0.55 8.37 8.18 3gxfB1 LEU 324 HA 0.10 0.01 0.39 -0.75 4.35 4.09 3gxfB1 LEU 324 HB2 0.01 0.10 0.24 -0.04 1.64 1.96 3gxfB1 LEU 324 HB3 0.17 0.27 0.11 -0.04 1.64 2.15 3gxfB1 LEU 324 HG -0.00 -0.11 0.12 -0.04 1.64 1.61 3gxfB1 LEU 324 HD13 0.05 0.01 0.05 -0.04 0.93 1.00 3gxfB1 LEU 324 HD23 0.06 -0.01 -0.00 -0.04 0.89 0.90 3gxfB1 GLY 325 H 0.06 0.37 0.08 -0.55 8.43 8.39 3gxfB1 GLY 325 HA2 0.39 0.06 0.42 -0.51 4.01 4.37 3gxfB1 GLY 325 HA3 0.24 0.04 0.39 -0.51 4.01 4.17 3gxfB1 GLU 326 H 0.08 0.38 -0.18 -0.55 8.60 8.32 3gxfB1 GLU 326 HA 0.04 0.00 0.42 -0.75 4.29 4.00 3gxfB1 GLU 326 HB2 0.04 -0.06 0.10 -0.04 2.09 2.13 3gxfB1 GLU 326 HB3 0.05 0.27 0.07 -0.04 1.99 2.34 3gxfB1 GLU 326 HG2 0.03 -0.02 0.05 -0.04 2.34 2.35 3gxfB1 GLU 326 HG3 0.02 -0.03 -0.10 -0.04 2.34 2.19 3gxfB1 THR 327 H 0.09 0.54 -0.31 -0.55 8.28 8.06 3gxfB1 THR 327 HA 0.13 -0.07 0.29 -0.75 4.39 3.99 3gxfB1 THR 327 HB 0.13 0.11 0.10 -0.04 4.32 4.62 3gxfB1 THR 327 HG23 0.21 -0.01 -0.10 -0.04 1.22 1.28 3gxfB1 HIS 328 H 0.16 0.47 -0.16 -0.55 8.41 8.34 3gxfB1 HIS 328 HA -0.01 0.17 0.32 -0.75 4.63 4.35 3gxfB1 HIS 328 HB2 -0.14 0.03 0.09 -0.04 3.26 3.21 3gxfB1 HIS 328 HB3 -0.30 0.05 0.12 -0.04 3.20 3.03 3gxfB1 HIS 328 HD2 -0.53 -0.04 -0.16 -0.04 6.97 6.20 3gxfB1 HIS 328 HE1 0.00 0.07 0.06 -0.04 7.75 7.84 3gxfB1 ARG 329 H 0.02 0.64 -0.09 -0.55 8.46 8.48 3gxfB1 ARG 329 HA -0.14 -0.01 0.47 -0.75 4.34 3.91 3gxfB1 ARG 329 HB2 0.02 0.06 0.11 -0.04 1.90 2.05 3gxfB1 ARG 329 HB3 -0.05 0.11 0.13 -0.04 1.80 1.95 3gxfB1 ARG 329 HG2 -0.06 -0.00 -0.09 -0.04 1.67 1.47 3gxfB1 ARG 329 HG3 -0.01 -0.03 0.04 -0.04 1.67 1.62 3gxfB1 ARG 329 HD2 0.00 -0.00 -0.01 -0.04 3.22 3.17 3gxfB1 ARG 329 HD3 -0.01 -0.06 -0.03 -0.04 3.22 3.08 3gxfB1 LEU 330 H -0.17 0.49 -0.23 -0.55 8.37 7.91 3gxfB1 LEU 330 HA -0.39 -0.01 0.46 -0.75 4.35 3.65 3gxfB1 LEU 330 HB2 -0.53 0.09 0.07 -0.04 1.64 1.23 3gxfB1 LEU 330 HB3 -1.12 -0.08 -0.01 -0.04 1.64 0.39 3gxfB1 LEU 330 HG -0.15 0.13 0.03 -0.04 1.64 1.61 3gxfB1 LEU 330 HD13 -0.00 -0.05 -0.10 -0.04 0.93 0.74 3gxfB1 LEU 330 HD23 -0.17 -0.03 -0.02 -0.04 0.89 0.64 3gxfB1 PHE 331 H -0.18 0.54 -0.22 -0.55 8.34 7.94 3gxfB1 PHE 331 HA -0.06 0.11 0.79 -0.75 4.62 4.70 3gxfB1 PHE 331 HB2 -0.02 0.05 0.14 -0.04 3.15 3.28 3gxfB1 PHE 331 HB3 -0.03 -0.06 0.06 -0.04 3.06 3.00 3gxfB1 PHE 331 HD2 -0.01 0.04 -0.04 -0.04 7.28 7.23 3gxfB1 PHE 331 HE2 -0.01 -0.07 -0.24 -0.04 7.38 7.02 3gxfB1 PHE 331 HZ -0.01 -0.08 -0.11 -0.04 7.32 7.08 3gxfB1 PRO 332 HA -0.83 0.07 0.38 -0.51 4.44 3.56 3gxfB1 PRO 332 HB2 -0.13 -0.03 -0.08 -0.04 2.28 2.00 3gxfB1 PRO 332 HB3 -0.40 0.01 0.08 -0.04 2.02 1.67 3gxfB1 PRO 332 HG2 -0.08 -0.07 0.03 -0.04 2.03 1.88 3gxfB1 PRO 332 HG3 -0.13 0.01 0.04 -0.04 2.03 1.90 3gxfB1 PRO 332 HD2 -0.10 0.07 -0.05 -0.04 3.68 3.55 3gxfB1 PRO 332 HD3 -0.23 0.37 -0.24 -0.04 3.65 3.52 3gxfB1 ASN 333 H 0.01 0.07 -0.38 -0.55 8.53 7.68 3gxfB1 ASN 333 HA 0.04 0.16 0.56 -0.75 4.76 4.77 3gxfB1 ASN 333 HB2 0.03 0.00 -0.01 -0.04 2.88 2.87 3gxfB1 ASN 333 HB3 0.03 0.01 0.14 -0.04 2.79 2.93 3gxfB1 ASN 333 HD21 -0.01 -0.02 -0.03 -0.04 7.03 6.94 3gxfB1 ASN 333 HD22 0.01 0.02 -0.01 -0.04 7.74 7.72 3gxfB1 THR 334 H 0.07 0.45 -0.34 -0.55 8.28 7.91 3gxfB1 THR 334 HA -0.05 0.24 0.80 -0.75 4.39 4.62 3gxfB1 THR 334 HB 0.06 0.04 0.10 -0.04 4.32 4.47 3gxfB1 THR 334 HG23 -0.07 -0.01 -0.32 -0.04 1.22 0.79 3gxfB1 MET 335 H -0.11 0.30 0.14 -0.55 8.47 8.24 3gxfB1 MET 335 HA 0.09 0.09 0.30 -0.75 4.52 4.24 3gxfB1 MET 335 HB2 0.10 0.04 0.11 -0.04 2.15 2.36 3gxfB1 MET 335 HB3 0.02 0.05 0.13 -0.04 2.03 2.19 3gxfB1 MET 335 HG2 -0.04 0.02 -0.01 -0.04 2.63 2.56 3gxfB1 MET 335 HG3 -0.29 0.20 0.17 -0.04 2.56 2.60 3gxfB1 MET 335 HE3 0.28 0.00 -0.19 -0.04 2.10 2.15 3gxfB1 LEU 336 H 0.13 0.26 0.26 -0.55 8.37 8.48 3gxfB1 LEU 336 HA 0.11 0.21 0.92 -0.75 4.35 4.83 3gxfB1 LEU 336 HB2 0.13 0.10 0.06 -0.04 1.64 1.90 3gxfB1 LEU 336 HB3 0.10 -0.11 0.01 -0.04 1.64 1.60 3gxfB1 LEU 336 HG 0.13 0.16 -0.05 -0.04 1.64 1.84 3gxfB1 LEU 336 HD13 0.16 0.01 0.05 -0.04 0.93 1.11 3gxfB1 LEU 336 HD23 0.09 -0.04 -0.01 -0.04 0.89 0.89 3gxfB1 PHE 337 H 0.16 0.56 0.27 -0.55 8.34 8.78 3gxfB1 PHE 337 HA 0.04 -0.02 0.77 -0.75 4.62 4.66 3gxfB1 PHE 337 HB2 0.14 0.10 -0.34 -0.04 3.15 3.02 3gxfB1 PHE 337 HB3 0.09 -0.02 -0.16 -0.04 3.06 2.94 3gxfB1 PHE 337 HD2 0.07 -0.07 -0.26 -0.04 7.28 6.98 3gxfB1 PHE 337 HE2 0.01 -0.01 -0.26 -0.04 7.38 7.08 3gxfB1 PHE 337 HZ 0.05 -0.01 -0.32 -0.04 7.32 7.00 3gxfB1 ALA 338 H -0.50 0.50 0.19 -0.55 8.40 8.04 3gxfB1 ALA 338 HA -0.29 0.10 0.92 -0.75 4.34 4.32 3gxfB1 ALA 338 HB3 -0.51 0.02 0.19 -0.04 1.41 1.08 3gxfB1 SER 339 H -0.22 0.39 0.24 -0.55 8.46 8.33 3gxfB1 SER 339 HA -0.18 0.20 0.55 -0.75 4.49 4.30 3gxfB1 SER 339 HB2 0.16 0.03 -0.06 -0.04 3.95 4.03 3gxfB1 SER 339 HB3 0.31 0.04 -0.21 -0.04 3.93 4.03 3gxfB1 GLU 340 H -0.54 0.17 0.07 -0.55 8.60 7.76 3gxfB1 GLU 340 HA -0.49 0.31 0.36 -0.75 4.29 3.72 3gxfB1 GLU 340 HB2 -1.00 0.10 -0.40 -0.04 2.09 0.75 3gxfB1 GLU 340 HB3 -1.23 -0.21 -0.11 -0.04 1.99 0.40 3gxfB1 GLU 340 HG2 -0.53 -0.04 -0.16 -0.04 2.34 1.57 3gxfB1 GLU 340 HG3 -0.54 0.11 -0.02 -0.04 2.34 1.86 3gxfB1 ALA 341 H -0.67 0.38 0.17 -0.55 8.40 7.73 3gxfB1 ALA 341 HA -1.48 -0.10 0.51 -0.75 4.34 2.52 3gxfB1 ALA 341 HB3 -2.07 0.04 0.01 -0.04 1.41 -0.66 3gxfB1 CYS 342 H -0.76 0.29 0.21 -0.55 8.50 7.69 3gxfB1 CYS 342 HA 0.10 0.09 0.20 -0.75 4.58 4.21 3gxfB1 CYS 342 HB2 0.28 0.14 0.21 -0.04 2.97 3.57 3gxfB1 CYS 342 HB3 0.35 0.06 0.27 -0.04 2.97 3.62 3gxfB1 VAL 343 H 0.25 0.22 0.14 -0.55 8.24 8.30 3gxfB1 VAL 343 HA 0.46 0.15 0.92 -0.75 4.13 4.91 3gxfB1 VAL 343 HB 0.13 -0.03 0.08 -0.04 2.12 2.26 3gxfB1 VAL 343 HG13 0.51 0.01 -0.07 -0.04 0.97 1.37 3gxfB1 VAL 343 HG23 0.07 0.01 -0.07 -0.04 0.95 0.91 3gxfB1 GLY 344 H 0.03 0.03 0.18 -0.55 8.43 8.12 3gxfB1 GLY 344 HA2 -0.09 0.05 0.32 -0.51 4.01 3.77 3gxfB1 GLY 344 HA3 0.04 0.27 0.76 -0.51 4.01 4.57 3gxfB1 SER 345 H 0.07 -0.12 0.04 -0.55 8.46 7.91 3gxfB1 SER 345 HA 0.14 0.27 0.35 -0.75 4.49 4.50 3gxfB1 SER 345 HB2 0.39 -0.05 -0.09 -0.04 3.95 4.15 3gxfB1 SER 345 HB3 0.26 -0.04 -0.04 -0.04 3.93 4.06 3gxfB1 LYS 346 H -0.20 -0.15 -0.10 -0.55 8.42 7.43 3gxfB1 LYS 346 HA 0.18 0.28 0.88 -0.75 4.32 4.91 3gxfB1 LYS 346 HB2 -0.80 -0.06 0.11 -0.04 1.87 1.08 3gxfB1 LYS 346 HB3 -0.41 -0.21 0.23 -0.04 1.79 1.37 3gxfB1 LYS 346 HG2 0.32 0.02 0.05 -0.04 1.46 1.80 3gxfB1 LYS 346 HG3 0.26 0.13 0.02 -0.04 1.46 1.83 3gxfB1 LYS 346 HD2 0.02 -0.14 -0.14 -0.04 1.69 1.39 3gxfB1 LYS 346 HD3 -0.10 -0.02 0.01 -0.04 1.68 1.53 3gxfB1 LYS 346 HE2 0.28 0.03 -0.00 -0.04 2.99 3.25 3gxfB1 LYS 346 HE3 0.23 0.00 -0.02 -0.04 2.99 3.17 3gxfB1 PHE 347 H -0.36 0.03 0.18 -0.55 8.34 7.64 3gxfB1 PHE 347 HA 0.06 0.51 0.64 -0.75 4.62 5.07 3gxfB1 PHE 347 HB2 0.11 0.04 -0.03 -0.04 3.15 3.23 3gxfB1 PHE 347 HB3 0.10 0.07 -0.13 -0.04 3.06 3.05 3gxfB1 PHE 347 HD2 0.17 0.01 -0.01 -0.04 7.28 7.40 3gxfB1 PHE 347 HE2 0.16 0.01 0.02 -0.04 7.38 7.53 3gxfB1 PHE 347 HZ 0.09 0.01 0.02 -0.04 7.32 7.40 3gxfB1 TRP 348 H 0.21 0.14 -0.00 -0.55 7.97 7.77 3gxfB1 TRP 348 HA -0.22 0.09 0.31 -0.75 4.62 4.04 3gxfB1 TRP 348 HB2 -0.87 0.13 0.12 -0.04 3.23 2.57 3gxfB1 TRP 348 HB3 -1.45 -0.31 0.28 -0.04 3.23 1.71 3gxfB1 TRP 348 HD1 -0.66 0.04 0.08 -0.04 7.22 6.64 3gxfB1 TRP 348 HE1 -0.24 0.04 0.01 -0.04 10.20 9.97 3gxfB1 TRP 348 HE3 -0.13 0.04 -0.19 -0.04 7.59 7.27 3gxfB1 TRP 348 HZ2 -0.18 0.02 -0.03 -0.04 7.44 7.22 3gxfB1 TRP 348 HZ3 -0.06 0.01 -0.07 -0.04 7.13 6.97 3gxfB1 TRP 348 HH2 -0.08 0.01 -0.04 -0.04 7.19 7.04 3gxfB1 GLU 349 H -0.43 0.00 -0.71 -0.55 8.60 6.91 3gxfB1 GLU 349 HA -0.44 0.03 0.46 -0.75 4.29 3.58 3gxfB1 GLU 349 HB2 -0.51 -0.09 -0.18 -0.04 2.09 1.28 3gxfB1 GLU 349 HB3 -0.31 0.23 -0.05 -0.04 1.99 1.82 3gxfB1 GLU 349 HG2 -0.85 0.07 -0.01 -0.04 2.34 1.51 3gxfB1 GLU 349 HG3 -2.20 -0.02 -0.08 -0.04 2.34 -0.01 3gxfB1 GLN 350 H -0.04 0.03 0.08 -0.55 8.47 7.99 3gxfB1 GLN 350 HA 0.03 0.15 0.50 -0.75 4.36 4.30 3gxfB1 GLN 350 HB2 0.07 0.03 0.07 -0.04 2.15 2.28 3gxfB1 GLN 350 HB3 0.04 -0.08 -0.07 -0.04 2.02 1.87 3gxfB1 GLN 350 HG2 0.04 -0.18 -0.02 -0.04 2.40 2.20 3gxfB1 GLN 350 HG3 0.08 0.06 0.04 -0.04 2.39 2.52 3gxfB1 GLN 350 HE21 0.36 -0.03 0.04 -0.04 6.97 7.29 3gxfB1 GLN 350 HE22 0.06 0.10 0.01 -0.04 7.69 7.82 3gxfB1 SER 351 H 0.03 0.07 0.01 -0.55 8.46 8.02 3gxfB1 SER 351 HA 0.05 0.29 0.48 -0.75 4.49 4.55 3gxfB1 SER 351 HB2 0.05 -0.08 0.09 -0.04 3.95 3.97 3gxfB1 SER 351 HB3 0.08 0.07 -0.26 -0.04 3.93 3.78 3gxfB1 VAL 352 H -0.03 0.19 0.00 -0.55 8.24 7.86 3gxfB1 VAL 352 HA -0.08 0.09 0.73 -0.75 4.13 4.12 3gxfB1 VAL 352 HB -0.10 0.16 0.10 -0.04 2.12 2.23 3gxfB1 VAL 352 HG13 -0.15 -0.05 -0.13 -0.04 0.97 0.59 3gxfB1 VAL 352 HG23 -0.03 0.01 -0.26 -0.04 0.95 0.63 3gxfB1 ARG 353 H -0.18 0.18 -0.14 -0.55 8.46 7.77 3gxfB1 ARG 353 HA -0.92 0.25 0.78 -0.75 4.34 3.70 3gxfB1 ARG 353 HB2 -0.20 -0.12 0.12 -0.04 1.90 1.66 3gxfB1 ARG 353 HB3 -0.51 0.05 0.00 -0.04 1.80 1.30 3gxfB1 ARG 353 HG2 -0.03 0.10 -0.33 -0.04 1.67 1.37 3gxfB1 ARG 353 HG3 -0.08 0.03 -0.33 -0.04 1.67 1.25 3gxfB1 ARG 353 HD2 0.07 0.01 -0.09 -0.04 3.22 3.17 3gxfB1 ARG 353 HD3 0.04 -0.07 -0.07 -0.04 3.22 3.08 3gxfB1 LEU 354 H -0.60 0.28 -0.15 -0.55 8.37 7.34 3gxfB1 LEU 354 HA -0.28 -0.03 0.30 -0.75 4.35 3.59 3gxfB1 LEU 354 HB2 -0.61 0.03 0.09 -0.04 1.64 1.12 3gxfB1 LEU 354 HB3 -0.77 0.05 -0.09 -0.04 1.64 0.79 3gxfB1 LEU 354 HG -0.45 0.00 -0.03 -0.04 1.64 1.12 3gxfB1 LEU 354 HD13 -1.33 0.02 -0.03 -0.04 0.93 -0.45 3gxfB1 LEU 354 HD23 -0.34 -0.00 -0.05 -0.04 0.89 0.46 3gxfB1 GLY 355 H -0.06 0.08 0.15 -0.55 8.43 8.06 3gxfB1 GLY 355 HA2 0.11 0.11 0.02 -0.51 4.01 3.74 3gxfB1 GLY 355 HA3 0.12 0.30 0.30 -0.51 4.01 4.23 3gxfB1 SER 356 H -0.04 0.36 -0.01 -0.55 8.46 8.22 3gxfB1 SER 356 HA 0.14 -0.03 0.56 -0.75 4.49 4.41 3gxfB1 SER 356 HB2 -0.01 0.09 0.07 -0.04 3.95 4.05 3gxfB1 SER 356 HB3 -0.05 0.07 0.18 -0.04 3.93 4.08 3gxfB1 TRP 357 H 0.29 0.22 0.17 -0.55 7.97 8.10 3gxfB1 TRP 357 HA 0.05 0.11 0.48 -0.75 4.62 4.51 3gxfB1 TRP 357 HB2 0.03 0.17 0.03 -0.04 3.23 3.42 3gxfB1 TRP 357 HB3 -0.04 -0.01 0.07 -0.04 3.23 3.21 3gxfB1 TRP 357 HD1 -0.05 0.00 -0.11 -0.04 7.22 7.03 3gxfB1 TRP 357 HE1 0.27 0.04 -0.08 -0.04 10.20 10.39 3gxfB1 TRP 357 HE3 0.14 0.01 -0.09 -0.04 7.59 7.61 3gxfB1 TRP 357 HZ2 0.19 0.02 -0.41 -0.04 7.44 7.20 3gxfB1 TRP 357 HZ3 0.16 0.08 -0.17 -0.04 7.13 7.16 3gxfB1 TRP 357 HH2 0.09 0.00 -0.47 -0.04 7.19 6.77 3gxfB1 ASP 358 H 0.11 0.09 -0.07 -0.55 8.40 7.98 3gxfB1 ASP 358 HA -0.00 0.15 0.39 -0.75 4.63 4.40 3gxfB1 ASP 358 HB2 0.06 0.08 0.09 -0.04 2.71 2.90 3gxfB1 ASP 358 HB3 0.05 -0.07 0.06 -0.04 2.70 2.70 3gxfB1 ARG 359 H -0.04 0.10 -0.33 -0.55 8.46 7.63 3gxfB1 ARG 359 HA 0.02 0.05 0.30 -0.75 4.34 3.96 3gxfB1 ARG 359 HB2 -0.09 0.10 0.02 -0.04 1.90 1.89 3gxfB1 ARG 359 HB3 -0.12 0.02 -0.06 -0.04 1.80 1.59 3gxfB1 ARG 359 HG2 0.03 -0.01 -0.04 -0.04 1.67 1.61 3gxfB1 ARG 359 HG3 -0.01 -0.06 -0.05 -0.04 1.67 1.50 3gxfB1 ARG 359 HD2 -0.05 -0.00 -0.01 -0.04 3.22 3.11 3gxfB1 ARG 359 HD3 -0.04 0.04 -0.07 -0.04 3.22 3.11 3gxfB1 GLY 360 H -0.30 0.24 -0.45 -0.55 8.43 7.38 3gxfB1 GLY 360 HA2 -0.43 -0.02 0.18 -0.51 4.01 3.24 3gxfB1 GLY 360 HA3 -0.88 0.13 0.05 -0.51 4.01 2.81 3gxfB1 MET 361 H -0.72 0.66 -0.08 -0.55 8.47 7.78 3gxfB1 MET 361 HA -0.32 0.02 0.35 -0.75 4.52 3.82 3gxfB1 MET 361 HB2 -0.07 0.06 0.03 -0.04 2.15 2.13 3gxfB1 MET 361 HB3 0.03 -0.03 -0.02 -0.04 2.03 1.97 3gxfB1 MET 361 HG2 -0.28 -0.02 -0.04 -0.04 2.63 2.25 3gxfB1 MET 361 HG3 -0.52 0.28 0.02 -0.04 2.56 2.31 3gxfB1 MET 361 HE3 0.20 -0.02 -0.05 -0.04 2.10 2.19 3gxfB1 GLN 362 H -0.04 0.60 -0.20 -0.55 8.47 8.28 3gxfB1 GLN 362 HA 0.18 0.03 0.51 -0.75 4.36 4.33 3gxfB1 GLN 362 HB2 0.19 0.07 0.13 -0.04 2.15 2.50 3gxfB1 GLN 362 HB3 0.52 -0.04 -0.09 -0.04 2.02 2.37 3gxfB1 GLN 362 HG2 0.07 -0.00 0.01 -0.04 2.40 2.43 3gxfB1 GLN 362 HG3 0.06 0.06 -0.05 -0.04 2.39 2.42 3gxfB1 GLN 362 HE21 0.06 -0.08 -0.01 -0.04 6.97 6.89 3gxfB1 GLN 362 HE22 -0.08 0.04 -0.04 -0.04 7.69 7.56 3gxfB1 TYR 363 H 0.27 0.56 -0.16 -0.55 8.29 8.41 3gxfB1 TYR 363 HA 0.07 -0.02 0.44 -0.75 4.56 4.30 3gxfB1 TYR 363 HB2 -0.08 0.22 0.22 -0.04 3.06 3.38 3gxfB1 TYR 363 HB3 -0.17 0.03 -0.10 -0.04 2.98 2.70 3gxfB1 TYR 363 HD2 0.07 0.03 -0.08 -0.04 7.15 7.13 3gxfB1 TYR 363 HE2 -0.01 -0.04 -0.15 -0.04 6.85 6.61 3gxfB1 SER 364 H 0.08 0.46 -0.05 -0.55 8.46 8.41 3gxfB1 SER 364 HA -0.13 0.10 0.35 -0.75 4.49 4.06 3gxfB1 SER 364 HB2 0.45 0.01 -0.06 -0.04 3.95 4.31 3gxfB1 SER 364 HB3 0.53 0.07 -0.01 -0.04 3.93 4.48 3gxfB1 HIS 365 H 0.17 0.64 -0.22 -0.55 8.41 8.46 3gxfB1 HIS 365 HA 0.07 0.03 0.41 -0.75 4.63 4.38 3gxfB1 HIS 365 HB2 0.07 0.01 0.09 -0.04 3.26 3.40 3gxfB1 HIS 365 HB3 0.07 0.04 0.13 -0.04 3.20 3.40 3gxfB1 HIS 365 HD2 0.05 -0.00 -0.18 -0.04 6.97 6.79 3gxfB1 HIS 365 HE1 0.06 0.02 -0.01 -0.04 7.75 7.77 3gxfB1 SER 366 H 0.10 0.42 -0.37 -0.55 8.46 8.06 3gxfB1 SER 366 HA -0.01 0.01 0.51 -0.75 4.49 4.24 3gxfB1 SER 366 HB2 0.44 -0.06 0.07 -0.04 3.95 4.36 3gxfB1 SER 366 HB3 0.40 0.17 0.14 -0.04 3.93 4.61 3gxfB1 ILE 367 H -0.56 0.56 -0.09 -0.55 8.25 7.62 3gxfB1 ILE 367 HA -0.69 0.01 0.51 -0.75 4.18 3.25 3gxfB1 ILE 367 HB -1.39 0.06 0.05 -0.04 1.89 0.57 3gxfB1 ILE 367 HG12 -1.57 -0.02 -0.05 -0.04 1.49 -0.19 3gxfB1 ILE 367 HG13 -2.35 -0.04 -0.00 -0.04 1.21 -1.23 3gxfB1 ILE 367 HG23 -0.90 0.01 -0.21 -0.04 0.93 -0.21 3gxfB1 ILE 367 HD13 -0.94 -0.01 -0.18 -0.04 0.88 -0.29 3gxfB1 ILE 368 H -0.29 0.59 -0.23 -0.55 8.25 7.77 3gxfB1 ILE 368 HA -0.04 0.08 0.26 -0.75 4.18 3.72 3gxfB1 ILE 368 HB -0.05 0.05 0.06 -0.04 1.89 1.92 3gxfB1 ILE 368 HG12 0.27 0.01 -0.21 -0.04 1.49 1.53 3gxfB1 ILE 368 HG13 0.25 0.00 -0.09 -0.04 1.21 1.34 3gxfB1 ILE 368 HG23 0.03 -0.03 -0.27 -0.04 0.93 0.62 3gxfB1 ILE 368 HD13 0.24 -0.02 -0.24 -0.04 0.88 0.81 3gxfB1 THR 369 H -0.20 0.42 -0.24 -0.55 8.28 7.71 3gxfB1 THR 369 HA 0.02 0.02 0.29 -0.75 4.39 3.97 3gxfB1 THR 369 HB -0.08 0.04 0.14 -0.04 4.32 4.37 3gxfB1 THR 369 HG23 0.05 -0.03 -0.01 -0.04 1.22 1.18 3gxfB1 ASN 370 H -0.01 0.59 -0.21 -0.55 8.53 8.35 3gxfB1 ASN 370 HA 0.10 -0.03 0.53 -0.75 4.76 4.60 3gxfB1 ASN 370 HB2 0.09 0.14 0.19 -0.04 2.88 3.26 3gxfB1 ASN 370 HB3 0.13 -0.00 -0.07 -0.04 2.79 2.80 3gxfB1 ASN 370 HD21 0.25 -0.17 -0.02 -0.04 7.03 7.05 3gxfB1 ASN 370 HD22 0.21 0.62 0.11 -0.04 7.74 8.63 3gxfB1 LEU 371 H -0.04 0.69 -0.13 -0.55 8.37 8.35 3gxfB1 LEU 371 HA -0.00 0.12 0.47 -0.75 4.35 4.18 3gxfB1 LEU 371 HB2 -0.00 0.06 0.05 -0.04 1.64 1.71 3gxfB1 LEU 371 HB3 0.03 -0.03 0.00 -0.04 1.64 1.61 3gxfB1 LEU 371 HG -0.03 0.09 -0.03 -0.04 1.64 1.63 3gxfB1 LEU 371 HD13 0.17 -0.03 -0.17 -0.04 0.93 0.86 3gxfB1 LEU 371 HD23 0.10 0.02 -0.12 -0.04 0.89 0.85 3gxfB1 LEU 372 H -0.04 0.41 -0.36 -0.55 8.37 7.84 3gxfB1 LEU 372 HA -0.31 0.12 0.69 -0.75 4.35 4.09 3gxfB1 LEU 372 HB2 -0.07 0.01 0.10 -0.04 1.64 1.64 3gxfB1 LEU 372 HB3 -0.35 -0.10 0.14 -0.04 1.64 1.29 3gxfB1 LEU 372 HG -0.06 0.13 -0.02 -0.04 1.64 1.64 3gxfB1 LEU 372 HD13 -0.03 -0.03 -0.01 -0.04 0.93 0.82 3gxfB1 LEU 372 HD23 -0.13 0.03 0.10 -0.04 0.89 0.85 3gxfB1 TYR 373 H -0.02 0.36 -0.45 -0.55 8.29 7.63 3gxfB1 TYR 373 HA -0.46 0.17 0.79 -0.75 4.56 4.30 3gxfB1 TYR 373 HB2 -0.04 0.08 0.13 -0.04 3.06 3.19 3gxfB1 TYR 373 HB3 0.03 -0.09 0.13 -0.04 2.98 3.00 3gxfB1 TYR 373 HD2 -0.01 0.16 -0.05 -0.04 7.15 7.20 3gxfB1 TYR 373 HE2 -0.01 -0.03 -0.03 -0.04 6.85 6.74 3gxfB1 HIS 374 H -0.31 0.28 -0.21 -0.55 8.41 7.62 3gxfB1 HIS 374 HA -0.10 -0.00 0.28 -0.75 4.63 4.05 3gxfB1 HIS 374 HB2 -0.04 0.26 0.01 -0.04 3.26 3.45 3gxfB1 HIS 374 HB3 -0.27 -0.01 0.09 -0.04 3.20 2.97 3gxfB1 HIS 374 HD2 -0.40 -0.00 -0.01 -0.04 6.97 6.51 3gxfB1 HIS 374 HE1 0.06 -0.06 -0.03 -0.04 7.75 7.68 3gxfB1 VAL 375 H 0.05 0.33 -0.13 -0.55 8.24 7.94 3gxfB1 VAL 375 HA 0.10 0.07 0.24 -0.75 4.13 3.79 3gxfB1 VAL 375 HB 0.06 0.11 -0.11 -0.04 2.12 2.14 3gxfB1 VAL 375 HG13 0.01 -0.05 -0.09 -0.04 0.97 0.79 3gxfB1 VAL 375 HG23 0.09 0.00 -0.06 -0.04 0.95 0.94 3gxfB1 VAL 376 H 0.15 0.62 0.45 -0.55 8.24 8.91 3gxfB1 VAL 376 HA 0.06 0.24 0.74 -0.75 4.13 4.42 3gxfB1 VAL 376 HB 0.10 -0.04 0.30 -0.04 2.12 2.43 3gxfB1 VAL 376 HG13 0.11 0.03 0.12 -0.04 0.97 1.20 3gxfB1 VAL 376 HG23 0.31 0.06 0.01 -0.04 0.95 1.29 3gxfB1 GLY 377 H -0.02 0.12 0.14 -0.55 8.43 8.13 3gxfB1 GLY 377 HA2 -0.53 0.19 0.44 -0.51 4.01 3.60 3gxfB1 GLY 377 HA3 0.04 0.01 0.46 -0.51 4.01 4.02 3gxfB1 TRP 378 H -0.40 0.54 0.30 -0.55 7.97 7.87 3gxfB1 TRP 378 HA -0.50 0.09 0.80 -0.75 4.62 4.25 3gxfB1 TRP 378 HB2 -0.24 0.05 -0.32 -0.04 3.23 2.67 3gxfB1 TRP 378 HB3 -0.06 -0.00 0.04 -0.04 3.23 3.17 3gxfB1 TRP 378 HD1 -0.18 0.04 -0.04 -0.04 7.22 7.01 3gxfB1 TRP 378 HE1 -0.08 -0.04 -0.21 -0.04 10.20 9.82 3gxfB1 TRP 378 HE3 -0.19 0.02 -0.38 -0.04 7.59 6.99 3gxfB1 TRP 378 HZ2 -0.58 -0.07 -0.09 -0.04 7.44 6.66 3gxfB1 TRP 378 HZ3 -0.46 -0.03 -0.13 -0.04 7.13 6.48 3gxfB1 TRP 378 HH2 -1.97 -0.10 -0.12 -0.04 7.19 4.97 3gxfB1 THR 379 H -0.71 0.39 -0.03 -0.55 8.28 7.38 3gxfB1 THR 379 HA -0.12 0.16 0.84 -0.75 4.39 4.52 3gxfB1 THR 379 HB -0.17 -0.02 -0.12 -0.04 4.32 3.96 3gxfB1 THR 379 HG23 0.05 0.02 -0.27 -0.04 1.22 0.98 3gxfB1 ASP 380 H -0.03 0.65 0.27 -0.55 8.40 8.74 3gxfB1 ASP 380 HA -0.33 -0.05 0.65 -0.75 4.63 4.15 3gxfB1 ASP 380 HB2 0.28 0.02 0.16 -0.04 2.71 3.14 3gxfB1 ASP 380 HB3 0.10 0.03 0.17 -0.04 2.70 2.96 3gxfB1 TRP 381 H 0.11 0.23 0.21 -0.55 7.97 7.97 3gxfB1 TRP 381 HA -0.11 0.11 0.58 -0.75 4.62 4.45 3gxfB1 TRP 381 HB2 -0.14 0.08 0.08 -0.04 3.23 3.22 3gxfB1 TRP 381 HB3 -0.10 0.06 0.24 -0.04 3.23 3.39 3gxfB1 TRP 381 HD1 -0.05 0.06 0.02 -0.04 7.22 7.20 3gxfB1 TRP 381 HE1 0.11 0.03 0.01 -0.04 10.20 10.31 3gxfB1 TRP 381 HE3 -0.02 0.12 0.04 -0.04 7.59 7.69 3gxfB1 TRP 381 HZ2 0.18 -0.13 0.04 -0.04 7.44 7.49 3gxfB1 TRP 381 HZ3 0.19 0.08 -0.10 -0.04 7.13 7.26 3gxfB1 TRP 381 HH2 -0.30 -0.01 -0.03 -0.04 7.19 6.81 3gxfB1 ASN 382 H -1.21 0.07 0.14 -0.55 8.53 6.99 3gxfB1 ASN 382 HA -0.55 0.06 0.44 -0.75 4.76 3.96 3gxfB1 ASN 382 HB2 -0.54 0.05 0.03 -0.04 2.88 2.38 3gxfB1 ASN 382 HB3 -0.45 0.09 0.07 -0.04 2.79 2.46 3gxfB1 ASN 382 HD21 -3.13 -0.03 0.07 -0.04 7.03 3.90 3gxfB1 ASN 382 HD22 -1.39 0.06 0.08 -0.04 7.74 6.45 3gxfB1 LEU 383 H -0.14 0.56 0.34 -0.55 8.37 8.59 3gxfB1 LEU 383 HA -0.05 0.05 0.55 -0.75 4.35 4.14 3gxfB1 LEU 383 HB2 -0.02 -0.06 0.07 -0.04 1.64 1.58 3gxfB1 LEU 383 HB3 0.03 0.05 -0.07 -0.04 1.64 1.61 3gxfB1 LEU 383 HG -0.03 -0.02 -0.29 -0.04 1.64 1.26 3gxfB1 LEU 383 HD13 0.15 0.01 -0.20 -0.04 0.93 0.86 3gxfB1 LEU 383 HD23 -0.41 0.01 -0.07 -0.04 0.89 0.39 3gxfB1 ALA 384 H -0.08 0.10 -0.07 -0.55 8.40 7.81 3gxfB1 ALA 384 HA 0.03 0.29 0.68 -0.75 4.34 4.58 3gxfB1 ALA 384 HB3 -0.01 0.01 -0.12 -0.04 1.41 1.25 3gxfB1 LEU 385 H -0.01 0.56 0.37 -0.55 8.37 8.74 3gxfB1 LEU 385 HA -0.02 0.16 0.54 -0.75 4.35 4.27 3gxfB1 LEU 385 HB2 -0.02 -0.02 -0.04 -0.04 1.64 1.52 3gxfB1 LEU 385 HB3 0.03 -0.08 0.10 -0.04 1.64 1.64 3gxfB1 LEU 385 HG -0.17 -0.01 -0.56 -0.04 1.64 0.85 3gxfB1 LEU 385 HD13 -0.10 -0.02 -0.32 -0.04 0.93 0.45 3gxfB1 LEU 385 HD23 -0.09 -0.02 -0.13 -0.04 0.89 0.61 3gxfB1 ASN 386 H 0.01 0.61 0.31 -0.55 8.53 8.91 3gxfB1 ASN 386 HA -0.00 0.40 0.86 -0.75 4.76 5.26 3gxfB1 ASN 386 HB2 -0.02 0.04 0.23 -0.04 2.88 3.09 3gxfB1 ASN 386 HB3 -0.01 0.09 0.16 -0.04 2.79 3.00 3gxfB1 ASN 386 HD21 -0.06 -0.08 -0.23 -0.04 7.03 6.62 3gxfB1 ASN 386 HD22 -0.01 0.11 -0.14 -0.04 7.74 7.66 3gxfB1 PRO 387 HA -0.06 0.09 0.43 -0.51 4.44 4.39 3gxfB1 PRO 387 HB2 -0.04 0.04 -0.03 -0.04 2.28 2.21 3gxfB1 PRO 387 HB3 -0.06 0.03 0.08 -0.04 2.02 2.03 3gxfB1 PRO 387 HG2 0.02 0.01 0.10 -0.04 2.03 2.11 3gxfB1 PRO 387 HG3 0.06 0.07 0.02 -0.04 2.03 2.14 3gxfB1 PRO 387 HD2 -0.02 0.02 0.27 -0.04 3.68 3.91 3gxfB1 PRO 387 HD3 0.01 0.63 0.37 -0.04 3.65 4.62 3gxfB1 GLU 388 H -0.13 0.03 -0.29 -0.55 8.60 7.66 3gxfB1 GLU 388 HA -0.20 0.18 0.75 -0.75 4.29 4.26 3gxfB1 GLU 388 HB2 -0.23 0.00 0.03 -0.04 2.09 1.85 3gxfB1 GLU 388 HB3 -0.48 -0.08 -0.06 -0.04 1.99 1.33 3gxfB1 GLU 388 HG2 -0.92 0.03 0.03 -0.04 2.34 1.44 3gxfB1 GLU 388 HG3 -0.29 0.03 0.06 -0.04 2.34 2.10 3gxfB1 GLY 389 H -0.10 0.24 -0.18 -0.55 8.43 7.84 3gxfB1 GLY 389 HA2 0.05 0.13 0.28 -0.51 4.01 3.96 3gxfB1 GLY 389 HA3 0.10 0.18 0.65 -0.51 4.01 4.42 3gxfB1 GLY 390 H -0.03 -0.06 0.02 -0.55 8.43 7.81 3gxfB1 GLY 390 HA2 0.44 0.34 0.50 -0.51 4.01 4.78 3gxfB1 GLY 390 HA3 0.28 -0.07 0.08 -0.51 4.01 3.79 3gxfB1 PRO 391 HA 0.21 0.05 0.24 -0.51 4.44 4.44 3gxfB1 PRO 391 HB2 0.09 0.05 -0.11 -0.04 2.28 2.28 3gxfB1 PRO 391 HB3 0.09 0.07 0.04 -0.04 2.02 2.18 3gxfB1 PRO 391 HG2 0.08 -0.05 -0.07 -0.04 2.03 1.95 3gxfB1 PRO 391 HG3 0.05 0.10 0.01 -0.04 2.03 2.15 3gxfB1 PRO 391 HD2 0.07 0.11 0.10 -0.04 3.68 3.92 3gxfB1 PRO 391 HD3 0.05 0.13 0.37 -0.04 3.65 4.15 3gxfB1 ASN 392 H 0.19 0.28 0.03 -0.55 8.53 8.48 3gxfB1 ASN 392 HA -0.31 0.26 0.65 -0.75 4.76 4.60 3gxfB1 ASN 392 HB2 -0.58 0.19 -0.19 -0.04 2.88 2.27 3gxfB1 ASN 392 HB3 -0.76 -0.12 0.02 -0.04 2.79 1.89 3gxfB1 ASN 392 HD21 -1.19 -0.06 -0.12 -0.04 7.03 5.63 3gxfB1 ASN 392 HD22 -2.79 0.14 -0.14 -0.04 7.74 4.92 3gxfB1 TRP 393 H 0.12 0.62 0.37 -0.55 7.97 8.53 3gxfB1 TRP 393 HA -0.08 0.05 0.35 -0.75 4.62 4.19 3gxfB1 TRP 393 HB2 -0.05 0.01 0.05 -0.04 3.23 3.20 3gxfB1 TRP 393 HB3 -0.07 0.09 0.05 -0.04 3.23 3.25 3gxfB1 TRP 393 HD1 -0.17 0.14 0.18 -0.04 7.22 7.32 3gxfB1 TRP 393 HE1 -0.05 -0.07 -0.20 -0.04 10.20 9.83 3gxfB1 TRP 393 HE3 -0.03 0.02 -0.04 -0.04 7.59 7.49 3gxfB1 TRP 393 HZ2 0.08 -0.11 -0.03 -0.04 7.44 7.34 3gxfB1 TRP 393 HZ3 -0.01 0.02 -0.01 -0.04 7.13 7.08 3gxfB1 TRP 393 HH2 0.01 0.04 -0.01 -0.04 7.19 7.19 3gxfB1 VAL 394 H -0.75 -0.03 -0.45 -0.55 8.24 6.46 3gxfB1 VAL 394 HA -0.62 0.24 0.77 -0.75 4.13 3.78 3gxfB1 VAL 394 HB -1.50 -0.12 -0.04 -0.04 2.12 0.42 3gxfB1 VAL 394 HG13 -0.42 -0.03 -0.12 -0.04 0.97 0.36 3gxfB1 VAL 394 HG23 -1.33 0.05 -0.10 -0.04 0.95 -0.47 3gxfB1 ARG 395 H -0.59 0.44 -0.19 -0.55 8.46 7.57 3gxfB1 ARG 395 HA -1.62 0.02 0.29 -0.75 4.34 2.28 3gxfB1 ARG 395 HB2 -0.33 0.21 -0.17 -0.04 1.90 1.58 3gxfB1 ARG 395 HB3 -0.39 -0.02 0.20 -0.04 1.80 1.55 3gxfB1 ARG 395 HG2 -0.10 -0.03 0.01 -0.04 1.67 1.52 3gxfB1 ARG 395 HG3 -0.19 0.02 -0.22 -0.04 1.67 1.24 3gxfB1 ARG 395 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 3gxfB1 ARG 395 HD3 -0.06 0.03 -0.05 -0.04 3.22 3.11 3gxfB1 ASN 396 H -0.71 -0.10 -0.37 -0.55 8.53 6.81 3gxfB1 ASN 396 HA -0.25 0.25 0.70 -0.75 4.76 4.71 3gxfB1 ASN 396 HB2 -0.23 0.08 -0.06 -0.04 2.88 2.63 3gxfB1 ASN 396 HB3 -0.47 -0.18 0.03 -0.04 2.79 2.14 3gxfB1 ASN 396 HD21 0.11 -0.01 -0.01 -0.04 7.03 7.07 3gxfB1 ASN 396 HD22 -0.31 -0.13 0.02 -0.04 7.74 7.27 3gxfB1 PHE 397 H -0.19 0.35 -0.17 -0.55 8.34 7.78 3gxfB1 PHE 397 HA 0.10 0.14 0.19 -0.75 4.62 4.30 3gxfB1 PHE 397 HB2 0.03 -0.01 0.04 -0.04 3.15 3.17 3gxfB1 PHE 397 HB3 0.06 0.10 0.08 -0.04 3.06 3.25 3gxfB1 PHE 397 HD2 -0.02 0.13 -0.28 -0.04 7.28 7.07 3gxfB1 PHE 397 HE2 -0.04 -0.12 -0.04 -0.04 7.38 7.13 3gxfB1 PHE 397 HZ -0.04 0.01 -0.02 -0.04 7.32 7.23 3gxfB1 VAL 398 H 0.39 0.32 0.29 -0.55 8.24 8.69 3gxfB1 VAL 398 HA 0.19 0.27 0.85 -0.75 4.13 4.69 3gxfB1 VAL 398 HB 0.25 -0.04 0.15 -0.04 2.12 2.44 3gxfB1 VAL 398 HG13 0.31 0.01 -0.35 -0.04 0.97 0.90 3gxfB1 VAL 398 HG23 0.33 -0.00 -0.05 -0.04 0.95 1.18 3gxfB1 ASP 399 H 0.13 0.52 0.33 -0.55 8.40 8.82 3gxfB1 ASP 399 HA 0.02 0.15 0.90 -0.75 4.63 4.94 3gxfB1 ASP 399 HB2 0.03 0.20 0.13 -0.04 2.71 3.03 3gxfB1 ASP 399 HB3 0.00 -0.15 -0.00 -0.04 2.70 2.51 3gxfB1 SER 400 H -0.02 0.22 0.09 -0.55 8.46 8.21 3gxfB1 SER 400 HA 0.03 0.16 0.52 -0.75 4.49 4.45 3gxfB1 SER 400 HB2 -0.08 0.07 -0.26 -0.04 3.95 3.64 3gxfB1 SER 400 HB3 -0.02 -0.06 -0.15 -0.04 3.93 3.66 3gxfB1 PRO 401 HA 0.05 -0.15 0.54 -0.51 4.44 4.37 3gxfB1 PRO 401 HB2 0.38 0.21 0.05 -0.04 2.28 2.88 3gxfB1 PRO 401 HB3 0.25 -0.06 -0.00 -0.04 2.02 2.17 3gxfB1 PRO 401 HG2 0.33 0.13 -0.04 -0.04 2.03 2.41 3gxfB1 PRO 401 HG3 0.01 -0.11 -0.12 -0.04 2.03 1.78 3gxfB1 PRO 401 HD2 0.17 0.35 0.14 -0.04 3.68 4.30 3gxfB1 PRO 401 HD3 0.12 0.05 0.07 -0.04 3.65 3.85 3gxfB1 ILE 402 H 0.12 0.26 -0.22 -0.55 8.25 7.85 3gxfB1 ILE 402 HA 0.04 0.35 1.17 -0.75 4.18 4.99 3gxfB1 ILE 402 HB 0.06 0.16 0.17 -0.04 1.89 2.24 3gxfB1 ILE 402 HG12 -0.18 0.01 -0.09 -0.04 1.49 1.19 3gxfB1 ILE 402 HG13 -0.06 -0.04 -0.18 -0.04 1.21 0.89 3gxfB1 ILE 402 HG23 -0.08 -0.02 -0.26 -0.04 0.93 0.52 3gxfB1 ILE 402 HD13 -0.54 0.02 -0.08 -0.04 0.88 0.24 3gxfB1 ILE 403 H 0.09 0.55 0.32 -0.55 8.25 8.66 3gxfB1 ILE 403 HA 0.02 0.32 1.04 -0.75 4.18 4.80 3gxfB1 ILE 403 HB 0.15 -0.07 0.12 -0.04 1.89 2.04 3gxfB1 ILE 403 HG12 0.01 0.05 -0.22 -0.04 1.49 1.29 3gxfB1 ILE 403 HG13 -0.05 -0.11 -0.09 -0.04 1.21 0.92 3gxfB1 ILE 403 HG23 0.05 -0.01 -0.36 -0.04 0.93 0.57 3gxfB1 ILE 403 HD13 -0.02 0.00 -0.14 -0.04 0.88 0.69 3gxfB1 VAL 404 H 0.01 0.77 0.35 -0.55 8.24 8.82 3gxfB1 VAL 404 HA 0.00 0.17 0.72 -0.75 4.13 4.26 3gxfB1 VAL 404 HB -0.01 -0.07 -0.02 -0.04 2.12 1.98 3gxfB1 VAL 404 HG13 -0.00 0.05 -0.23 -0.04 0.97 0.75 3gxfB1 VAL 404 HG23 -0.05 0.01 -0.27 -0.04 0.95 0.60 3gxfB1 ASP 405 H -0.08 0.94 0.31 -0.55 8.40 9.02 3gxfB1 ASP 405 HA 0.03 0.07 0.92 -0.75 4.63 4.89 3gxfB1 ASP 405 HB2 0.12 0.05 0.00 -0.04 2.71 2.84 3gxfB1 ASP 405 HB3 -0.02 -0.01 0.21 -0.04 2.70 2.83 3gxfB1 ILE 406 H 0.01 0.21 0.06 -0.55 8.25 7.98 3gxfB1 ILE 406 HA 0.01 0.17 0.18 -0.75 4.18 3.78 3gxfB1 ILE 406 HB 0.01 -0.09 0.13 -0.04 1.89 1.90 3gxfB1 ILE 406 HG12 0.00 0.15 -0.08 -0.04 1.49 1.52 3gxfB1 ILE 406 HG13 0.00 -0.06 -0.04 -0.04 1.21 1.07 3gxfB1 ILE 406 HG23 0.01 0.07 -0.04 -0.04 0.93 0.93 3gxfB1 ILE 406 HD13 0.00 -0.00 0.01 -0.04 0.88 0.85 3gxfB1 THR 407 H 0.02 -0.00 -0.23 -0.55 8.28 7.52 3gxfB1 THR 407 HA 0.01 0.15 0.33 -0.75 4.39 4.12 3gxfB1 THR 407 HB 0.02 0.04 0.09 -0.04 4.32 4.43 3gxfB1 THR 407 HG23 0.02 -0.02 0.04 -0.04 1.22 1.23 3gxfB1 LYS 408 H 0.02 0.17 -0.22 -0.55 8.42 7.84 3gxfB1 LYS 408 HA 0.02 0.17 0.76 -0.75 4.32 4.51 3gxfB1 LYS 408 HB2 0.01 -0.00 0.08 -0.04 1.87 1.92 3gxfB1 LYS 408 HB3 0.03 0.02 0.14 -0.04 1.79 1.94 3gxfB1 LYS 408 HG2 0.06 -0.15 -0.05 -0.04 1.46 1.28 3gxfB1 LYS 408 HG3 0.12 0.00 0.01 -0.04 1.46 1.55 3gxfB1 LYS 408 HD2 0.04 0.07 -0.03 -0.04 1.69 1.73 3gxfB1 LYS 408 HD3 0.06 -0.03 -0.08 -0.04 1.68 1.59 3gxfB1 LYS 408 HE2 0.09 0.02 -0.00 -0.04 2.99 3.05 3gxfB1 LYS 408 HE3 0.05 0.01 -0.01 -0.04 2.99 3.00 3gxfB1 ASP 409 H 0.01 0.32 -0.45 -0.55 8.40 7.73 3gxfB1 ASP 409 HA 0.01 0.08 0.33 -0.75 4.63 4.30 3gxfB1 ASP 409 HB2 0.01 0.04 0.07 -0.04 2.71 2.78 3gxfB1 ASP 409 HB3 0.00 0.07 0.29 -0.04 2.70 3.02 3gxfB1 THR 410 H -0.04 0.28 -0.19 -0.55 8.28 7.79 3gxfB1 THR 410 HA -0.11 0.26 1.13 -0.75 4.39 4.91 3gxfB1 THR 410 HB -0.18 0.14 0.11 -0.04 4.32 4.35 3gxfB1 THR 410 HG23 -0.03 -0.03 -0.11 -0.04 1.22 1.01 3gxfB1 PHE 411 H -0.54 0.80 0.42 -0.55 8.34 8.46 3gxfB1 PHE 411 HA -0.44 0.14 0.85 -0.75 4.62 4.42 3gxfB1 PHE 411 HB2 -0.16 -0.01 -0.07 -0.04 3.15 2.87 3gxfB1 PHE 411 HB3 -0.15 -0.02 -0.08 -0.04 3.06 2.77 3gxfB1 PHE 411 HD2 -0.14 -0.04 -0.29 -0.04 7.28 6.76 3gxfB1 PHE 411 HE2 -0.15 0.07 -0.12 -0.04 7.38 7.14 3gxfB1 PHE 411 HZ -0.10 0.03 -0.47 -0.04 7.32 6.73 3gxfB1 TYR 412 H -0.04 0.68 0.34 -0.55 8.29 8.71 3gxfB1 TYR 412 HA -0.01 0.31 0.96 -0.75 4.56 5.07 3gxfB1 TYR 412 HB2 -0.04 -0.09 0.16 -0.04 3.06 3.05 3gxfB1 TYR 412 HB3 0.01 -0.05 -0.04 -0.04 2.98 2.86 3gxfB1 TYR 412 HD2 -0.01 0.02 -0.13 -0.04 7.15 6.99 3gxfB1 TYR 412 HE2 0.07 -0.01 -0.11 -0.04 6.85 6.76 3gxfB1 LYS 413 H 0.07 0.71 0.34 -0.55 8.42 8.99 3gxfB1 LYS 413 HA -0.07 0.19 1.01 -0.75 4.32 4.70 3gxfB1 LYS 413 HB2 -0.04 -0.01 0.22 -0.04 1.87 2.00 3gxfB1 LYS 413 HB3 -0.60 0.01 0.05 -0.04 1.79 1.21 3gxfB1 LYS 413 HG2 -0.81 0.02 -0.02 -0.04 1.46 0.61 3gxfB1 LYS 413 HG3 -0.05 -0.09 -0.18 -0.04 1.46 1.11 3gxfB1 LYS 413 HD2 -0.05 0.04 -0.07 -0.04 1.69 1.56 3gxfB1 LYS 413 HD3 -0.18 -0.01 -0.04 -0.04 1.68 1.40 3gxfB1 LYS 413 HE2 -0.70 -0.08 -0.04 -0.04 2.99 2.12 3gxfB1 LYS 413 HE3 -1.69 -0.01 -0.05 -0.04 2.99 1.20 3gxfB1 GLN 414 H 0.10 0.77 0.39 -0.55 8.47 9.18 3gxfB1 GLN 414 HA 0.16 0.13 0.62 -0.75 4.36 4.52 3gxfB1 GLN 414 HB2 0.06 -0.02 0.19 -0.04 2.15 2.33 3gxfB1 GLN 414 HB3 0.04 -0.11 0.12 -0.04 2.02 2.03 3gxfB1 GLN 414 HG2 0.04 -0.04 -0.08 -0.04 2.40 2.28 3gxfB1 GLN 414 HG3 0.03 0.27 -0.03 -0.04 2.39 2.62 3gxfB1 GLN 414 HE21 -0.09 -0.13 -0.10 -0.04 6.97 6.61 3gxfB1 GLN 414 HE22 -0.03 0.40 -0.02 -0.04 7.69 7.99 3gxfB1 PRO 415 HA 0.44 0.13 0.48 -0.51 4.44 4.98 3gxfB1 PRO 415 HB2 0.01 0.05 -0.12 -0.04 2.28 2.18 3gxfB1 PRO 415 HB3 0.19 0.04 -0.03 -0.04 2.02 2.18 3gxfB1 PRO 415 HG2 0.25 -0.08 -0.85 -0.04 2.03 1.31 3gxfB1 PRO 415 HG3 0.42 0.21 -0.12 -0.04 2.03 2.50 3gxfB1 PRO 415 HD2 0.12 -0.13 0.08 -0.04 3.68 3.71 3gxfB1 PRO 415 HD3 0.20 0.44 0.14 -0.04 3.65 4.39 3gxfB1 MET 416 H 0.00 0.07 -0.37 -0.55 8.47 7.63 3gxfB1 MET 416 HA -0.14 0.09 0.50 -0.75 4.52 4.21 3gxfB1 MET 416 HB2 -0.17 0.00 -0.05 -0.04 2.15 1.89 3gxfB1 MET 416 HB3 -0.57 0.07 -0.12 -0.04 2.03 1.37 3gxfB1 MET 416 HG2 -0.71 0.15 -0.36 -0.04 2.63 1.66 3gxfB1 MET 416 HG3 -0.28 -0.08 -0.25 -0.04 2.56 1.90 3gxfB1 MET 416 HE3 -0.12 -0.01 -0.40 -0.04 2.10 1.53 3gxfB1 PHE 417 H 0.20 0.25 -0.08 -0.55 8.34 8.15 3gxfB1 PHE 417 HA 0.02 0.05 0.47 -0.75 4.62 4.41 3gxfB1 PHE 417 HB2 -0.13 -0.00 0.12 -0.04 3.15 3.09 3gxfB1 PHE 417 HB3 -0.28 0.17 0.08 -0.04 3.06 2.99 3gxfB1 PHE 417 HD2 -1.16 -0.05 -0.23 -0.04 7.28 5.80 3gxfB1 PHE 417 HE2 -0.75 0.03 -0.20 -0.04 7.38 6.42 3gxfB1 PHE 417 HZ -0.33 0.25 -0.04 -0.04 7.32 7.17 3gxfB1 TYR 418 H 0.32 0.24 -0.19 -0.55 8.29 8.12 3gxfB1 TYR 418 HA 0.10 0.14 0.42 -0.75 4.56 4.46 3gxfB1 TYR 418 HB2 0.26 0.02 0.04 -0.04 3.06 3.34 3gxfB1 TYR 418 HB3 0.23 -0.03 -0.00 -0.04 2.98 3.14 3gxfB1 TYR 418 HD2 0.25 0.03 -0.15 -0.04 7.15 7.23 3gxfB1 TYR 418 HE2 0.07 0.11 -0.19 -0.04 6.85 6.80 3gxfB1 HIS 419 H 0.31 0.31 -0.30 -0.55 8.41 8.19 3gxfB1 HIS 419 HA 0.21 0.05 0.32 -0.75 4.63 4.46 3gxfB1 HIS 419 HB2 0.00 0.03 0.24 -0.04 3.26 3.50 3gxfB1 HIS 419 HB3 0.07 -0.06 -0.02 -0.04 3.20 3.15 3gxfB1 HIS 419 HD2 -0.36 0.32 0.03 -0.04 6.97 6.91 3gxfB1 HIS 419 HE1 -0.25 0.02 -0.21 -0.04 7.75 7.26 3gxfB1 LEU 420 H 0.18 0.54 -0.05 -0.55 8.37 8.50 3gxfB1 LEU 420 HA 0.09 0.03 0.55 -0.75 4.35 4.27 3gxfB1 LEU 420 HB2 0.17 0.16 0.17 -0.04 1.64 2.09 3gxfB1 LEU 420 HB3 0.12 0.09 -0.07 -0.04 1.64 1.74 3gxfB1 LEU 420 HG 0.02 -0.07 -0.01 -0.04 1.64 1.53 3gxfB1 LEU 420 HD13 0.49 -0.01 -0.02 -0.04 0.93 1.34 3gxfB1 LEU 420 HD23 0.18 0.01 -0.01 -0.04 0.89 1.03 3gxfB1 GLY 421 H -0.12 0.37 -0.39 -0.55 8.43 7.74 3gxfB1 GLY 421 HA2 -0.23 0.05 0.32 -0.51 4.01 3.64 3gxfB1 GLY 421 HA3 -0.30 0.12 0.26 -0.51 4.01 3.58 3gxfB1 HIS 422 H 0.02 0.40 -0.30 -0.55 8.41 7.99 3gxfB1 HIS 422 HA 0.05 0.04 0.32 -0.75 4.63 4.29 3gxfB1 HIS 422 HB2 -0.25 0.11 -0.03 -0.04 3.26 3.05 3gxfB1 HIS 422 HB3 -0.43 -0.03 -0.14 -0.04 3.20 2.56 3gxfB1 HIS 422 HD2 -0.04 0.07 -0.25 -0.04 6.97 6.70 3gxfB1 HIS 422 HE1 0.13 0.10 -0.56 -0.04 7.75 7.37 3gxfB1 PHE 423 H -0.05 0.28 -0.74 -0.55 8.34 7.27 3gxfB1 PHE 423 HA -0.18 0.15 0.70 -0.75 4.62 4.54 3gxfB1 PHE 423 HB2 -0.56 0.08 0.10 -0.04 3.15 2.74 3gxfB1 PHE 423 HB3 -0.83 -0.01 -0.11 -0.04 3.06 2.07 3gxfB1 PHE 423 HD2 -0.11 0.15 -0.04 -0.04 7.28 7.23 3gxfB1 PHE 423 HE2 -0.02 -0.06 -0.12 -0.04 7.38 7.14 3gxfB1 PHE 423 HZ -0.03 -0.05 -0.12 -0.04 7.32 7.08 3gxfB1 SER 424 H -0.27 0.53 0.17 -0.55 8.46 8.34 3gxfB1 SER 424 HA -0.51 0.00 0.21 -0.75 4.49 3.44 3gxfB1 SER 424 HB2 0.10 0.09 -0.09 -0.04 3.95 4.02 3gxfB1 SER 424 HB3 -0.03 -0.18 0.00 -0.04 3.93 3.67 3gxfB1 LYS 425 H -0.42 0.35 -0.17 -0.55 8.42 7.63 3gxfB1 LYS 425 HA -0.43 0.11 0.08 -0.75 4.32 3.33 3gxfB1 LYS 425 HB2 -0.68 -0.07 0.11 -0.04 1.87 1.18 3gxfB1 LYS 425 HB3 -1.84 -0.04 -0.06 -0.04 1.79 -0.20 3gxfB1 LYS 425 HG2 -0.93 -0.05 0.00 -0.04 1.46 0.44 3gxfB1 LYS 425 HG3 -0.59 0.07 0.03 -0.04 1.46 0.94 3gxfB1 LYS 425 HD2 -1.04 -0.06 -0.08 -0.04 1.69 0.47 3gxfB1 LYS 425 HD3 -1.73 -0.10 -0.10 -0.04 1.68 -0.30 3gxfB1 LYS 425 HE2 -2.86 -0.06 -0.05 -0.04 2.99 -0.02 3gxfB1 LYS 425 HE3 -1.00 -0.12 -0.04 -0.04 2.99 1.79 3gxfB1 PHE 426 H -0.26 0.35 -0.66 -0.55 8.34 7.22 3gxfB1 PHE 426 HA -0.09 0.17 0.58 -0.75 4.62 4.53 3gxfB1 PHE 426 HB2 -0.14 0.11 -0.12 -0.04 3.15 2.95 3gxfB1 PHE 426 HB3 -0.02 -0.08 0.02 -0.04 3.06 2.95 3gxfB1 PHE 426 HD2 -0.22 0.09 -0.15 -0.04 7.28 6.97 3gxfB1 PHE 426 HE2 -0.61 -0.05 -0.12 -0.04 7.38 6.56 3gxfB1 PHE 426 HZ -2.25 -0.01 -0.12 -0.04 7.32 4.90 3gxfB1 ILE 427 H -0.07 0.41 -0.37 -0.55 8.25 7.67 3gxfB1 ILE 427 HA -0.04 0.09 0.75 -0.75 4.18 4.23 3gxfB1 ILE 427 HB 0.11 0.02 0.00 -0.04 1.89 1.98 3gxfB1 ILE 427 HG12 0.12 0.04 -0.32 -0.04 1.49 1.30 3gxfB1 ILE 427 HG13 0.02 0.12 -0.25 -0.04 1.21 1.05 3gxfB1 ILE 427 HG23 0.23 -0.02 -0.15 -0.04 0.93 0.95 3gxfB1 ILE 427 HD13 0.21 -0.05 -0.15 -0.04 0.88 0.86 3gxfB1 PRO 428 HA -0.02 0.15 0.47 -0.51 4.44 4.53 3gxfB1 PRO 428 HB2 -0.06 0.13 0.03 -0.04 2.28 2.34 3gxfB1 PRO 428 HB3 -0.07 0.03 0.08 -0.04 2.02 2.02 3gxfB1 PRO 428 HG2 -0.26 -0.03 -0.00 -0.04 2.03 1.70 3gxfB1 PRO 428 HG3 -0.24 -0.01 -0.00 -0.04 2.03 1.73 3gxfB1 PRO 428 HD2 -0.77 0.04 0.06 -0.04 3.68 2.97 3gxfB1 PRO 428 HD3 -0.45 0.16 -0.28 -0.04 3.65 3.04 3gxfB1 GLU 429 H -0.02 0.10 0.16 -0.55 8.60 8.30 3gxfB1 GLU 429 HA -0.03 0.16 0.39 -0.75 4.29 4.06 3gxfB1 GLU 429 HB2 -0.06 0.09 0.23 -0.04 2.09 2.30 3gxfB1 GLU 429 HB3 -0.04 -0.10 0.16 -0.04 1.99 1.97 3gxfB1 GLU 429 HG2 -0.06 -0.09 -0.03 -0.04 2.34 2.12 3gxfB1 GLU 429 HG3 -0.10 0.11 0.28 -0.04 2.34 2.59 3gxfB1 GLY 430 H -0.01 0.77 0.34 -0.55 8.43 8.98 3gxfB1 GLY 430 HA2 0.01 -0.04 0.36 -0.51 4.01 3.83 3gxfB1 GLY 430 HA3 0.00 0.06 0.57 -0.51 4.01 4.13 3gxfB1 SER 431 H 0.01 0.48 -0.28 -0.55 8.46 8.11 3gxfB1 SER 431 HA 0.04 0.19 0.64 -0.75 4.49 4.60 3gxfB1 SER 431 HB2 0.06 -0.04 -0.05 -0.04 3.95 3.88 3gxfB1 SER 431 HB3 0.07 -0.06 -0.18 -0.04 3.93 3.71 3gxfB1 GLN 432 H 0.05 0.55 0.32 -0.55 8.47 8.85 3gxfB1 GLN 432 HA 0.07 0.27 1.09 -0.75 4.36 5.04 3gxfB1 GLN 432 HB2 0.04 0.01 -0.01 -0.04 2.15 2.16 3gxfB1 GLN 432 HB3 0.04 -0.05 0.15 -0.04 2.02 2.11 3gxfB1 GLN 432 HG2 0.04 -0.01 -0.23 -0.04 2.40 2.17 3gxfB1 GLN 432 HG3 0.07 0.15 -0.21 -0.04 2.39 2.36 3gxfB1 GLN 432 HE21 0.00 -0.13 -0.06 -0.04 6.97 6.74 3gxfB1 GLN 432 HE22 0.03 0.76 0.01 -0.04 7.69 8.45 3gxfB1 ARG 433 H 0.11 0.57 0.19 -0.55 8.46 8.78 3gxfB1 ARG 433 HA 0.11 0.07 0.73 -0.75 4.34 4.49 3gxfB1 ARG 433 HB2 0.09 0.01 0.13 -0.04 1.90 2.08 3gxfB1 ARG 433 HB3 0.15 -0.15 0.14 -0.04 1.80 1.90 3gxfB1 ARG 433 HG2 0.11 0.15 0.21 -0.04 1.67 2.09 3gxfB1 ARG 433 HG3 0.04 -0.06 0.08 -0.04 1.67 1.68 3gxfB1 ARG 433 HD2 -0.16 0.37 0.11 -0.04 3.22 3.50 3gxfB1 ARG 433 HD3 -0.12 -0.17 -0.03 -0.04 3.22 2.86 3gxfB1 VAL 434 H 0.13 0.56 0.29 -0.55 8.24 8.67 3gxfB1 VAL 434 HA 0.25 0.25 0.89 -0.75 4.13 4.78 3gxfB1 VAL 434 HB 0.05 0.02 0.08 -0.04 2.12 2.23 3gxfB1 VAL 434 HG13 0.03 0.02 -0.30 -0.04 0.97 0.68 3gxfB1 VAL 434 HG23 0.05 -0.02 -0.28 -0.04 0.95 0.66 3gxfB1 GLY 435 H 0.15 0.44 0.25 -0.55 8.43 8.72 3gxfB1 GLY 435 HA2 0.24 0.05 0.41 -0.51 4.01 4.20 3gxfB1 GLY 435 HA3 0.16 -0.02 0.40 -0.51 4.01 4.04 3gxfB1 LEU 436 H 0.06 0.16 0.03 -0.55 8.37 8.08 3gxfB1 LEU 436 HA 0.05 0.35 0.58 -0.75 4.35 4.59 3gxfB1 LEU 436 HB2 0.07 0.14 -0.22 -0.04 1.64 1.59 3gxfB1 LEU 436 HB3 0.04 -0.03 0.03 -0.04 1.64 1.64 3gxfB1 LEU 436 HG 0.04 -0.05 -0.32 -0.04 1.64 1.27 3gxfB1 LEU 436 HD13 0.07 0.01 -0.40 -0.04 0.93 0.57 3gxfB1 LEU 436 HD23 0.06 -0.00 -0.29 -0.04 0.89 0.62 3gxfB1 VAL 437 H 0.04 0.52 0.20 -0.55 8.24 8.45 3gxfB1 VAL 437 HA 0.02 0.07 0.67 -0.75 4.13 4.14 3gxfB1 VAL 437 HB 0.03 -0.01 0.10 -0.04 2.12 2.20 3gxfB1 VAL 437 HG13 0.03 0.05 -0.03 -0.04 0.97 0.98 3gxfB1 VAL 437 HG23 0.04 0.00 -0.00 -0.04 0.95 0.95 3gxfB1 ALA 438 H 0.02 0.12 0.20 -0.55 8.40 8.20 3gxfB1 ALA 438 HA 0.02 0.19 0.76 -0.75 4.34 4.56 3gxfB1 ALA 438 HB3 0.02 0.01 0.05 -0.04 1.41 1.44 3gxfB1 SER 439 H 0.02 0.05 0.20 -0.55 8.46 8.18 3gxfB1 SER 439 HA 0.03 0.15 0.55 -0.75 4.49 4.46 3gxfB1 SER 439 HB2 0.04 0.01 0.13 -0.04 3.95 4.09 3gxfB1 SER 439 HB3 0.03 0.18 0.24 -0.04 3.93 4.34 3gxfB1 GLN 440 H 0.02 0.19 -0.02 -0.55 8.47 8.12 3gxfB1 GLN 440 HA 0.02 0.09 0.59 -0.75 4.36 4.31 3gxfB1 GLN 440 HB2 0.02 0.02 0.06 -0.04 2.15 2.20 3gxfB1 GLN 440 HB3 0.02 0.12 -0.11 -0.04 2.02 2.00 3gxfB1 GLN 440 HG2 0.02 -0.19 -0.20 -0.04 2.40 1.99 3gxfB1 GLN 440 HG3 0.02 0.08 -0.13 -0.04 2.39 2.32 3gxfB1 GLN 440 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.91 3gxfB1 GLN 440 HE22 0.01 0.07 -0.03 -0.04 7.69 7.70 3gxfB1 LYS 441 H 0.02 0.10 0.11 -0.55 8.42 8.09 3gxfB1 LYS 441 HA 0.02 0.06 0.51 -0.75 4.32 4.16 3gxfB1 LYS 441 HB2 0.02 -0.03 0.11 -0.04 1.87 1.93 3gxfB1 LYS 441 HB3 0.02 0.03 -0.00 -0.04 1.79 1.79 3gxfB1 LYS 441 HG2 0.02 0.04 0.08 -0.04 1.46 1.56 3gxfB1 LYS 441 HG3 0.02 -0.01 0.07 -0.04 1.46 1.51 3gxfB1 LYS 441 HD2 0.02 0.00 0.02 -0.04 1.69 1.70 3gxfB1 LYS 441 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 3gxfB1 LYS 441 HE2 0.03 0.03 0.03 -0.04 2.99 3.03 3gxfB1 LYS 441 HE3 0.03 0.02 0.04 -0.04 2.99 3.04 3gxfB1 ASN 442 H 0.02 0.33 0.30 -0.55 8.53 8.64 3gxfB1 ASN 442 HA 0.02 0.10 0.61 -0.75 4.76 4.74 3gxfB1 ASN 442 HB2 0.02 -0.08 0.09 -0.04 2.88 2.87 3gxfB1 ASN 442 HB3 0.02 0.16 -0.16 -0.04 2.79 2.77 3gxfB1 ASN 442 HD21 0.02 0.00 -0.01 -0.04 7.03 7.00 3gxfB1 ASN 442 HD22 0.02 0.37 -0.05 -0.04 7.74 8.04 3gxfB1 ASP 443 H 0.02 0.16 0.12 -0.55 8.40 8.15 3gxfB1 ASP 443 HA 0.03 0.22 0.80 -0.75 4.63 4.92 3gxfB1 ASP 443 HB2 0.01 0.01 0.11 -0.04 2.71 2.80 3gxfB1 ASP 443 HB3 0.02 -0.05 0.21 -0.04 2.70 2.84 3gxfB1 LEU 444 H 0.04 0.04 -0.32 -0.55 8.37 7.57 3gxfB1 LEU 444 HA 0.05 0.23 0.62 -0.75 4.35 4.50 3gxfB1 LEU 444 HB2 0.04 -0.03 -0.07 -0.04 1.64 1.54 3gxfB1 LEU 444 HB3 0.05 0.09 -0.03 -0.04 1.64 1.70 3gxfB1 LEU 444 HG 0.02 -0.17 -0.07 -0.04 1.64 1.38 3gxfB1 LEU 444 HD13 0.01 0.02 -0.14 -0.04 0.93 0.77 3gxfB1 LEU 444 HD23 0.01 0.02 -0.13 -0.04 0.89 0.74 3gxfB1 ASP 445 H 0.09 0.48 0.33 -0.55 8.40 8.75 3gxfB1 ASP 445 HA 0.09 0.16 0.75 -0.75 4.63 4.88 3gxfB1 ASP 445 HB2 0.16 -0.10 0.19 -0.04 2.71 2.93 3gxfB1 ASP 445 HB3 0.12 0.06 0.03 -0.04 2.70 2.86 3gxfB1 ALA 446 H 0.06 0.29 0.14 -0.55 8.40 8.34 3gxfB1 ALA 446 HA 0.09 0.45 1.07 -0.75 4.34 5.20 3gxfB1 ALA 446 HB3 0.06 -0.02 -0.12 -0.04 1.41 1.30 3gxfB1 VAL 447 H 0.10 0.53 0.29 -0.55 8.24 8.61 3gxfB1 VAL 447 HA 0.04 0.10 0.60 -0.75 4.13 4.12 3gxfB1 VAL 447 HB 0.07 0.02 -0.14 -0.04 2.12 2.02 3gxfB1 VAL 447 HG13 0.21 -0.01 -0.10 -0.04 0.97 1.03 3gxfB1 VAL 447 HG23 0.04 0.04 -0.08 -0.04 0.95 0.91 3gxfB1 ALA 448 H 0.06 0.24 0.15 -0.55 8.40 8.31 3gxfB1 ALA 448 HA 0.07 0.28 1.14 -0.75 4.34 5.07 3gxfB1 ALA 448 HB3 0.08 0.02 -0.01 -0.04 1.41 1.45 3gxfB1 LEU 449 H 0.01 0.70 0.43 -0.55 8.37 8.96 3gxfB1 LEU 449 HA 0.07 0.09 0.76 -0.75 4.35 4.52 3gxfB1 LEU 449 HB2 0.11 -0.01 -0.11 -0.04 1.64 1.58 3gxfB1 LEU 449 HB3 0.10 0.05 -0.21 -0.04 1.64 1.54 3gxfB1 LEU 449 HG 0.10 0.18 -0.48 -0.04 1.64 1.40 3gxfB1 LEU 449 HD13 0.14 -0.01 -0.30 -0.04 0.93 0.72 3gxfB1 LEU 449 HD23 0.13 -0.00 -0.23 -0.04 0.89 0.75 3gxfB1 MET 450 H 0.05 0.77 0.28 -0.55 8.47 9.03 3gxfB1 MET 450 HA -0.03 0.29 1.12 -0.75 4.52 5.14 3gxfB1 MET 450 HB2 0.01 0.02 0.09 -0.04 2.15 2.23 3gxfB1 MET 450 HB3 -0.01 0.05 -0.03 -0.04 2.03 2.01 3gxfB1 MET 450 HG2 -0.10 0.13 -0.19 -0.04 2.63 2.42 3gxfB1 MET 450 HG3 -0.09 -0.02 -0.17 -0.04 2.56 2.24 3gxfB1 MET 450 HE3 -0.03 0.03 -0.01 -0.04 2.10 2.05 3gxfB1 HIS 451 H 0.10 0.54 0.16 -0.55 8.41 8.66 3gxfB1 HIS 451 HA 0.01 0.17 0.51 -0.75 4.63 4.57 3gxfB1 HIS 451 HB2 -0.03 -0.19 0.07 -0.04 3.26 3.07 3gxfB1 HIS 451 HB3 0.02 -0.07 0.04 -0.04 3.20 3.15 3gxfB1 HIS 451 HD2 -0.01 -0.09 -0.17 -0.04 6.97 6.66 3gxfB1 HIS 451 HE1 0.12 -0.00 -0.07 -0.04 7.75 7.76 3gxfB1 PRO 452 HA 0.02 0.15 0.51 -0.51 4.44 4.61 3gxfB1 PRO 452 HB2 0.03 -0.07 0.03 -0.04 2.28 2.23 3gxfB1 PRO 452 HB3 0.02 0.03 0.07 -0.04 2.02 2.09 3gxfB1 PRO 452 HG2 -0.00 0.11 0.04 -0.04 2.03 2.14 3gxfB1 PRO 452 HG3 0.01 0.09 -0.05 -0.04 2.03 2.03 3gxfB1 PRO 452 HD2 -0.01 0.04 0.13 -0.04 3.68 3.79 3gxfB1 PRO 452 HD3 -0.01 0.17 -0.08 -0.04 3.65 3.69 3gxfB1 ASP 453 H 0.07 0.09 -0.26 -0.55 8.40 7.75 3gxfB1 ASP 453 HA -0.03 0.10 0.41 -0.75 4.63 4.36 3gxfB1 ASP 453 HB2 -0.09 0.00 0.10 -0.04 2.71 2.68 3gxfB1 ASP 453 HB3 0.02 0.03 0.05 -0.04 2.70 2.76 3gxfB1 GLY 454 H -0.01 0.50 -0.51 -0.55 8.43 7.86 3gxfB1 GLY 454 HA2 -0.05 0.11 0.23 -0.51 4.01 3.79 3gxfB1 GLY 454 HA3 -0.09 0.09 0.53 -0.51 4.01 4.04 3gxfB1 SER 455 H -0.16 -0.03 -0.18 -0.55 8.46 7.54 3gxfB1 SER 455 HA -0.28 0.08 0.69 -0.75 4.49 4.23 3gxfB1 SER 455 HB2 -0.24 0.19 0.13 -0.04 3.95 3.98 3gxfB1 SER 455 HB3 -0.55 -0.06 0.06 -0.04 3.93 3.34 3gxfB1 ALA 456 H -0.64 0.58 0.34 -0.55 8.40 8.14 3gxfB1 ALA 456 HA -0.43 0.32 1.05 -0.75 4.34 4.53 3gxfB1 ALA 456 HB3 -1.40 -0.01 0.03 -0.04 1.41 -0.01 3gxfB1 VAL 457 H -0.23 0.63 0.40 -0.55 8.24 8.48 3gxfB1 VAL 457 HA -0.16 0.39 0.96 -0.75 4.13 4.57 3gxfB1 VAL 457 HB 0.08 0.04 0.05 -0.04 2.12 2.25 3gxfB1 VAL 457 HG13 0.12 -0.00 -0.02 -0.04 0.97 1.03 3gxfB1 VAL 457 HG23 0.06 0.00 -0.08 -0.04 0.95 0.89 3gxfB1 VAL 458 H 0.10 0.56 0.31 -0.55 8.24 8.67 3gxfB1 VAL 458 HA 0.09 0.32 0.79 -0.75 4.13 4.58 3gxfB1 VAL 458 HB 0.36 -0.07 0.06 -0.04 2.12 2.43 3gxfB1 VAL 458 HG13 0.15 -0.02 -0.26 -0.04 0.97 0.80 3gxfB1 VAL 458 HG23 0.22 -0.02 -0.11 -0.04 0.95 1.00 3gxfB1 VAL 459 H 0.08 0.51 0.30 -0.55 8.24 8.58 3gxfB1 VAL 459 HA -0.00 0.34 1.20 -0.75 4.13 4.91 3gxfB1 VAL 459 HB -0.00 -0.10 0.03 -0.04 2.12 2.00 3gxfB1 VAL 459 HG13 -0.53 -0.01 -0.11 -0.04 0.97 0.28 3gxfB1 VAL 459 HG23 -0.34 0.03 -0.09 -0.04 0.95 0.50 3gxfB1 VAL 460 H 0.04 0.60 0.32 -0.55 8.24 8.65 3gxfB1 VAL 460 HA 0.09 0.32 1.08 -0.75 4.13 4.86 3gxfB1 VAL 460 HB 0.16 -0.03 0.04 -0.04 2.12 2.25 3gxfB1 VAL 460 HG13 0.05 -0.03 -0.27 -0.04 0.97 0.68 3gxfB1 VAL 460 HG23 0.16 0.00 -0.32 -0.04 0.95 0.76 3gxfB1 LEU 461 H 0.09 0.75 0.36 -0.55 8.37 9.03 3gxfB1 LEU 461 HA 0.07 0.24 1.11 -0.75 4.35 5.02 3gxfB1 LEU 461 HB2 0.16 0.02 -0.01 -0.04 1.64 1.76 3gxfB1 LEU 461 HB3 0.16 -0.00 0.16 -0.04 1.64 1.92 3gxfB1 LEU 461 HG 0.18 -0.09 -0.31 -0.04 1.64 1.38 3gxfB1 LEU 461 HD13 0.26 0.04 -0.06 -0.04 0.93 1.13 3gxfB1 LEU 461 HD23 0.23 -0.02 -0.11 -0.04 0.89 0.95 3gxfB1 ASN 462 H 0.11 0.90 0.36 -0.55 8.53 9.36 3gxfB1 ASN 462 HA 0.05 0.11 1.05 -0.75 4.76 5.22 3gxfB1 ASN 462 HB2 -0.02 0.01 -0.07 -0.04 2.88 2.76 3gxfB1 ASN 462 HB3 0.02 0.03 0.20 -0.04 2.79 3.00 3gxfB1 ASN 462 HD21 -0.06 0.41 -0.08 -0.04 7.03 7.26 3gxfB1 ASN 462 HD22 -0.05 0.23 -0.49 -0.04 7.74 7.39 3gxfB1 ARG 463 H 0.08 0.27 0.15 -0.55 8.46 8.40 3gxfB1 ARG 463 HA 0.32 0.15 0.87 -0.75 4.34 4.93 3gxfB1 ARG 463 HB2 0.08 0.07 0.06 -0.04 1.90 2.07 3gxfB1 ARG 463 HB3 0.15 -0.04 0.10 -0.04 1.80 1.97 3gxfB1 ARG 463 HG2 0.17 -0.03 -0.06 -0.04 1.67 1.71 3gxfB1 ARG 463 HG3 0.15 0.01 -0.16 -0.04 1.67 1.63 3gxfB1 ARG 463 HD2 0.00 -0.05 -0.05 -0.04 3.22 3.09 3gxfB1 ARG 463 HD3 0.05 0.05 -0.08 -0.04 3.22 3.20 3gxfB1 SER 464 H -0.04 0.05 0.07 -0.55 8.46 8.00 3gxfB1 SER 464 HA -0.06 0.13 0.66 -0.75 4.49 4.46 3gxfB1 SER 464 HB2 -0.04 -0.01 0.16 -0.04 3.95 4.01 3gxfB1 SER 464 HB3 -0.02 0.06 0.13 -0.04 3.93 4.06 3gxfB1 SER 465 H -0.15 0.15 0.14 -0.55 8.46 8.05 3gxfB1 SER 465 HA -0.85 0.15 0.54 -0.75 4.49 3.58 3gxfB1 SER 465 HB2 -0.01 0.03 0.11 -0.04 3.95 4.04 3gxfB1 SER 465 HB3 0.03 0.02 0.06 -0.04 3.93 4.00 3gxfB1 LYS 466 H -0.13 -0.02 -0.30 -0.55 8.42 7.41 3gxfB1 LYS 466 HA -0.05 0.09 0.50 -0.75 4.32 4.10 3gxfB1 LYS 466 HB2 -0.05 -0.11 0.06 -0.04 1.87 1.73 3gxfB1 LYS 466 HB3 -0.03 0.18 -0.15 -0.04 1.79 1.75 3gxfB1 LYS 466 HG2 -0.02 0.07 0.01 -0.04 1.46 1.47 3gxfB1 LYS 466 HG3 -0.03 -0.08 -0.05 -0.04 1.46 1.26 3gxfB1 LYS 466 HD2 -0.01 0.05 -0.01 -0.04 1.69 1.67 3gxfB1 LYS 466 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 3gxfB1 LYS 466 HE2 -0.02 -0.06 0.02 -0.04 2.99 2.88 3gxfB1 LYS 466 HE3 -0.01 0.03 0.00 -0.04 2.99 2.97 3gxfB1 ASP 467 H -0.04 0.10 0.18 -0.55 8.40 8.09 3gxfB1 ASP 467 HA -0.03 0.20 0.59 -0.75 4.63 4.64 3gxfB1 ASP 467 HB2 -0.01 -0.03 0.09 -0.04 2.71 2.72 3gxfB1 ASP 467 HB3 -0.00 0.03 -0.13 -0.04 2.70 2.55 3gxfB1 VAL 468 H -0.02 0.70 0.15 -0.55 8.24 8.52 3gxfB1 VAL 468 HA -0.01 0.18 0.85 -0.75 4.13 4.40 3gxfB1 VAL 468 HB -0.01 0.00 0.09 -0.04 2.12 2.16 3gxfB1 VAL 468 HG13 -0.00 -0.02 -0.16 -0.04 0.97 0.75 3gxfB1 VAL 468 HG23 -0.02 0.03 -0.17 -0.04 0.95 0.75 3gxfB1 PRO 469 HA 0.01 0.16 0.84 -0.51 4.44 4.94 3gxfB1 PRO 469 HB2 0.01 -0.04 0.08 -0.04 2.28 2.29 3gxfB1 PRO 469 HB3 0.01 0.09 0.12 -0.04 2.02 2.20 3gxfB1 PRO 469 HG2 0.01 0.02 0.06 -0.04 2.03 2.08 3gxfB1 PRO 469 HG3 0.01 0.03 -0.03 -0.04 2.03 1.99 3gxfB1 PRO 469 HD2 0.00 0.06 0.23 -0.04 3.68 3.93 3gxfB1 PRO 469 HD3 -0.00 0.28 0.07 -0.04 3.65 3.96 3gxfB1 LEU 470 H -0.02 0.37 0.07 -0.55 8.37 8.24 3gxfB1 LEU 470 HA -0.04 0.19 0.64 -0.75 4.35 4.39 3gxfB1 LEU 470 HB2 -0.06 0.03 -0.06 -0.04 1.64 1.51 3gxfB1 LEU 470 HB3 -0.02 -0.03 -0.25 -0.04 1.64 1.30 3gxfB1 LEU 470 HG -0.09 -0.03 -0.30 -0.04 1.64 1.18 3gxfB1 LEU 470 HD13 -0.09 0.00 -0.32 -0.04 0.93 0.49 3gxfB1 LEU 470 HD23 0.01 0.01 -0.25 -0.04 0.89 0.61 3gxfB1 THR 471 H -0.11 0.65 0.29 -0.55 8.28 8.56 3gxfB1 THR 471 HA -0.21 0.42 0.97 -0.75 4.39 4.82 3gxfB1 THR 471 HB -0.36 -0.04 -0.02 -0.04 4.32 3.85 3gxfB1 THR 471 HG23 -0.28 0.00 -0.27 -0.04 1.22 0.63 3gxfB1 ILE 472 H -0.31 0.51 0.24 -0.55 8.25 8.13 3gxfB1 ILE 472 HA -0.15 0.26 1.04 -0.75 4.18 4.58 3gxfB1 ILE 472 HB -0.52 -0.04 0.06 -0.04 1.89 1.35 3gxfB1 ILE 472 HG12 -0.13 0.01 -0.11 -0.04 1.49 1.21 3gxfB1 ILE 472 HG13 -0.28 -0.10 -0.30 -0.04 1.21 0.48 3gxfB1 ILE 472 HG23 -0.08 0.01 -0.17 -0.04 0.93 0.65 3gxfB1 ILE 472 HD13 -0.50 0.01 -0.16 -0.04 0.88 0.19 3gxfB1 LYS 473 H -0.14 0.77 0.29 -0.55 8.42 8.79 3gxfB1 LYS 473 HA -0.54 0.28 1.01 -0.75 4.32 4.32 3gxfB1 LYS 473 HB2 -0.22 -0.03 -0.17 -0.04 1.87 1.41 3gxfB1 LYS 473 HB3 -0.13 -0.02 0.05 -0.04 1.79 1.66 3gxfB1 LYS 473 HG2 -0.27 -0.05 -0.41 -0.04 1.46 0.70 3gxfB1 LYS 473 HG3 -0.91 0.10 -0.21 -0.04 1.46 0.39 3gxfB1 LYS 473 HD2 0.11 -0.02 -0.13 -0.04 1.69 1.60 3gxfB1 LYS 473 HD3 -0.02 -0.03 -0.11 -0.04 1.68 1.48 3gxfB1 LYS 473 HE2 -0.17 -0.01 -0.18 -0.04 2.99 2.59 3gxfB1 LYS 473 HE3 -0.25 0.04 -0.13 -0.04 2.99 2.61 3gxfB1 ASP 474 H -0.38 0.61 0.22 -0.55 8.40 8.31 3gxfB1 ASP 474 HA 0.01 0.18 0.85 -0.75 4.63 4.91 3gxfB1 ASP 474 HB2 0.28 0.05 0.00 -0.04 2.71 3.00 3gxfB1 ASP 474 HB3 -0.08 0.02 0.14 -0.04 2.70 2.74 3gxfB1 PRO 475 HA -0.10 0.10 0.49 -0.51 4.44 4.42 3gxfB1 PRO 475 HB2 -0.01 0.03 0.00 -0.04 2.28 2.26 3gxfB1 PRO 475 HB3 -0.02 0.02 0.09 -0.04 2.02 2.07 3gxfB1 PRO 475 HG2 -0.01 0.06 0.08 -0.04 2.03 2.12 3gxfB1 PRO 475 HG3 -0.05 0.02 0.02 -0.04 2.03 1.98 3gxfB1 PRO 475 HD2 0.01 0.08 0.19 -0.04 3.68 3.92 3gxfB1 PRO 475 HD3 -0.03 0.25 0.20 -0.04 3.65 4.03 3gxfB1 ALA 476 H 0.03 0.07 -0.29 -0.55 8.40 7.66 3gxfB1 ALA 476 HA 0.02 0.10 0.50 -0.75 4.34 4.20 3gxfB1 ALA 476 HB3 0.06 0.02 0.07 -0.04 1.41 1.52 3gxfB1 VAL 477 H -0.04 0.19 -0.40 -0.55 8.24 7.44 3gxfB1 VAL 477 HA 0.01 0.17 0.94 -0.75 4.13 4.50 3gxfB1 VAL 477 HB 0.01 -0.03 -0.08 -0.04 2.12 1.98 3gxfB1 VAL 477 HG13 0.13 0.01 -0.18 -0.04 0.97 0.88 3gxfB1 VAL 477 HG23 0.03 -0.01 -0.11 -0.04 0.95 0.82 3gxfB1 GLY 478 H -0.21 0.55 0.28 -0.55 8.43 8.50 3gxfB1 GLY 478 HA2 -0.16 -0.00 0.31 -0.51 4.01 3.65 3gxfB1 GLY 478 HA3 -0.05 0.44 0.93 -0.51 4.01 4.83 3gxfB1 PHE 479 H 0.19 0.56 0.14 -0.55 8.34 8.68 3gxfB1 PHE 479 HA -0.24 0.28 0.98 -0.75 4.62 4.89 3gxfB1 PHE 479 HB2 -0.08 -0.02 -0.10 -0.04 3.15 2.91 3gxfB1 PHE 479 HB3 -0.21 -0.00 -0.15 -0.04 3.06 2.66 3gxfB1 PHE 479 HD2 -0.13 0.08 -0.33 -0.04 7.28 6.86 3gxfB1 PHE 479 HE2 0.02 0.08 -0.10 -0.04 7.38 7.34 3gxfB1 PHE 479 HZ 0.03 0.00 -0.08 -0.04 7.32 7.23 3gxfB1 LEU 480 H -0.36 0.73 0.31 -0.55 8.37 8.50 3gxfB1 LEU 480 HA -0.25 0.22 0.91 -0.75 4.35 4.48 3gxfB1 LEU 480 HB2 -0.70 -0.17 0.13 -0.04 1.64 0.86 3gxfB1 LEU 480 HB3 -1.10 0.06 -0.04 -0.04 1.64 0.52 3gxfB1 LEU 480 HG -1.03 -0.05 -0.07 -0.04 1.64 0.45 3gxfB1 LEU 480 HD13 -1.18 0.01 -0.15 -0.04 0.93 -0.43 3gxfB1 LEU 480 HD23 -0.98 0.02 -0.27 -0.04 0.89 -0.39 3gxfB1 GLU 481 H -0.05 0.27 0.12 -0.55 8.60 8.39 3gxfB1 GLU 481 HA -0.11 0.14 0.79 -0.75 4.29 4.35 3gxfB1 GLU 481 HB2 0.01 0.01 0.14 -0.04 2.09 2.21 3gxfB1 GLU 481 HB3 0.02 0.00 0.01 -0.04 1.99 1.97 3gxfB1 GLU 481 HG2 0.02 -0.03 0.00 -0.04 2.34 2.29 3gxfB1 GLU 481 HG3 -0.02 0.04 0.01 -0.04 2.34 2.33 3gxfB1 THR 482 H -0.08 0.68 0.36 -0.55 8.28 8.69 3gxfB1 THR 482 HA 0.06 0.11 0.62 -0.75 4.39 4.41 3gxfB1 THR 482 HB -0.11 0.08 -0.48 -0.04 4.32 3.77 3gxfB1 THR 482 HG23 -0.25 0.00 -0.27 -0.04 1.22 0.66 3gxfB1 ILE 483 H 0.15 0.34 0.16 -0.55 8.25 8.34 3gxfB1 ILE 483 HA 0.03 0.07 0.72 -0.75 4.18 4.25 3gxfB1 ILE 483 HB 0.08 0.00 -0.01 -0.04 1.89 1.92 3gxfB1 ILE 483 HG12 0.03 -0.03 -0.12 -0.04 1.49 1.33 3gxfB1 ILE 483 HG13 0.02 0.07 0.05 -0.04 1.21 1.32 3gxfB1 ILE 483 HG23 0.03 -0.02 -0.39 -0.04 0.93 0.51 3gxfB1 ILE 483 HD13 0.04 -0.02 -0.26 -0.04 0.88 0.60 3gxfB1 SER 484 H 0.00 0.93 0.17 -0.55 8.46 9.03 3gxfB1 SER 484 HA -0.22 0.19 0.69 -0.75 4.49 4.39 3gxfB1 SER 484 HB2 -0.02 -0.01 -0.04 -0.04 3.95 3.84 3gxfB1 SER 484 HB3 -0.03 -0.03 0.17 -0.04 3.93 4.00 3gxfB1 PRO 485 HA -0.02 -0.06 0.51 -0.51 4.44 4.36 3gxfB1 PRO 485 HB2 0.00 0.12 -0.13 -0.04 2.28 2.23 3gxfB1 PRO 485 HB3 0.00 -0.02 0.04 -0.04 2.02 2.01 3gxfB1 PRO 485 HG2 0.11 0.04 -0.03 -0.04 2.03 2.11 3gxfB1 PRO 485 HG3 0.06 0.00 -0.07 -0.04 2.03 1.98 3gxfB1 PRO 485 HD2 -0.22 0.10 0.05 -0.04 3.68 3.57 3gxfB1 PRO 485 HD3 0.07 0.36 -0.28 -0.04 3.65 3.76 3gxfB1 GLY 486 H -0.06 0.01 -0.08 -0.55 8.43 7.76 3gxfB1 GLY 486 HA2 -0.16 0.11 0.06 -0.51 4.01 3.52 3gxfB1 GLY 486 HA3 -0.23 0.02 -0.11 -0.51 4.01 3.18 3gxfB1 TYR 487 H -0.19 0.28 -0.01 -0.55 8.29 7.82 3gxfB1 TYR 487 HA 0.42 0.14 0.47 -0.75 4.56 4.83 3gxfB1 TYR 487 HB2 -0.14 0.06 -0.00 -0.04 3.06 2.93 3gxfB1 TYR 487 HB3 -0.20 -0.12 0.16 -0.04 2.98 2.78 3gxfB1 TYR 487 HD2 0.14 0.03 -0.04 -0.04 7.15 7.24 3gxfB1 TYR 487 HE2 0.08 0.12 -0.03 -0.04 6.85 6.97 3gxfB1 SER 488 H 0.23 0.37 0.17 -0.55 8.46 8.69 3gxfB1 SER 488 HA 0.31 0.17 0.63 -0.75 4.49 4.85 3gxfB1 SER 488 HB2 0.06 0.04 0.10 -0.04 3.95 4.10 3gxfB1 SER 488 HB3 0.03 -0.00 -0.18 -0.04 3.93 3.73 3gxfB1 ILE 489 H 0.23 0.54 0.33 -0.55 8.25 8.81 3gxfB1 ILE 489 HA -0.04 0.26 0.72 -0.75 4.18 4.36 3gxfB1 ILE 489 HB -0.09 -0.08 0.05 -0.04 1.89 1.74 3gxfB1 ILE 489 HG12 -0.78 0.07 -0.19 -0.04 1.49 0.55 3gxfB1 ILE 489 HG13 -0.18 0.04 -0.06 -0.04 1.21 0.96 3gxfB1 ILE 489 HG23 -0.52 -0.02 -0.05 -0.04 0.93 0.30 3gxfB1 ILE 489 HD13 -0.09 -0.02 -0.08 -0.04 0.88 0.65 3gxfB1 HIS 490 H -0.06 0.49 0.33 -0.55 8.41 8.63 3gxfB1 HIS 490 HA -0.11 0.42 1.10 -0.75 4.63 5.29 3gxfB1 HIS 490 HB2 0.00 -0.05 0.10 -0.04 3.26 3.29 3gxfB1 HIS 490 HB3 -0.50 0.04 -0.08 -0.04 3.20 2.61 3gxfB1 HIS 490 HD2 -0.00 0.18 -0.12 -0.04 6.97 6.99 3gxfB1 HIS 490 HE1 0.10 0.11 0.08 -0.04 7.75 7.99 3gxfB1 THR 491 H -0.02 0.47 0.40 -0.55 8.28 8.58 3gxfB1 THR 491 HA -0.04 0.29 1.00 -0.75 4.39 4.89 3gxfB1 THR 491 HB -0.30 -0.10 0.10 -0.04 4.32 3.98 3gxfB1 THR 491 HG23 -0.23 0.02 -0.07 -0.04 1.22 0.89 3gxfB1 TYR 492 H 0.16 0.63 0.35 -0.55 8.29 8.88 3gxfB1 TYR 492 HA 0.16 0.39 1.05 -0.75 4.56 5.41 3gxfB1 TYR 492 HB2 0.26 -0.04 0.14 -0.04 3.06 3.37 3gxfB1 TYR 492 HB3 0.35 0.00 -0.03 -0.04 2.98 3.25 3gxfB1 TYR 492 HD2 0.02 0.08 -0.15 -0.04 7.15 7.06 3gxfB1 TYR 492 HE2 0.07 -0.02 -0.17 -0.04 6.85 6.68 3gxfB1 LEU 493 H 0.33 0.56 0.37 -0.55 8.37 9.09 3gxfB1 LEU 493 HA -0.08 0.50 1.06 -0.75 4.35 5.07 3gxfB1 LEU 493 HB2 0.09 -0.10 0.14 -0.04 1.64 1.73 3gxfB1 LEU 493 HB3 0.01 0.02 0.10 -0.04 1.64 1.73 3gxfB1 LEU 493 HG -0.14 0.06 -0.21 -0.04 1.64 1.32 3gxfB1 LEU 493 HD13 -0.36 -0.00 -0.19 -0.04 0.93 0.34 3gxfB1 LEU 493 HD23 0.06 0.02 -0.03 -0.04 0.89 0.89 3gxfB1 TRP 494 H -0.35 0.51 0.33 -0.55 7.97 7.91 3gxfB1 TRP 494 HA 0.14 0.12 0.50 -0.75 4.62 4.63 3gxfB1 TRP 494 HB2 0.12 0.15 0.14 -0.04 3.23 3.60 3gxfB1 TRP 494 HB3 0.19 -0.02 0.06 -0.04 3.23 3.43 3gxfB1 TRP 494 HD1 0.04 0.36 -0.25 -0.04 7.22 7.33 3gxfB1 TRP 494 HE1 -0.03 -0.07 -0.11 -0.04 10.20 9.95 3gxfB1 TRP 494 HE3 0.09 -0.03 -0.51 -0.04 7.59 7.10 3gxfB1 TRP 494 HZ2 -0.05 -0.03 -0.14 -0.04 7.44 7.17 3gxfB1 TRP 494 HZ3 -0.00 -0.02 -0.23 -0.04 7.13 6.83 3gxfB1 TRP 494 HH2 -0.06 -0.01 -0.19 -0.04 7.19 6.89 3gxfB1 HIS 495 H 0.36 0.26 0.12 -0.55 8.41 8.61 3gxfB1 HIS 495 HA -0.03 0.03 0.76 -0.75 4.63 4.63 3gxfB1 HIS 495 HB2 0.09 0.08 0.11 -0.04 3.26 3.50 3gxfB1 HIS 495 HB3 0.03 0.08 0.07 -0.04 3.20 3.34 3gxfB1 HIS 495 HD2 0.05 -0.07 -0.24 -0.04 6.97 6.67 3gxfB1 HIS 495 HE1 -0.97 -0.01 -0.01 -0.04 7.75 6.72 3gxfB1 ARG 496 H -0.04 0.07 0.15 -0.55 8.46 8.09 3gxfB1 ARG 496 HA 0.23 0.16 0.75 -0.75 4.34 4.72 3gxfB1 ARG 496 HB2 -0.03 0.07 0.01 -0.04 1.90 1.91 3gxfB1 ARG 496 HB3 0.07 -0.06 0.01 -0.04 1.80 1.77 3gxfB1 ARG 496 HG2 0.11 -0.02 -0.16 -0.04 1.67 1.56 3gxfB1 ARG 496 HG3 -0.16 -0.04 0.01 -0.04 1.67 1.44 3gxfB1 ARG 496 HD2 -0.12 0.01 -0.06 -0.04 3.22 3.01 3gxfB1 ARG 496 HD3 -0.05 0.20 0.04 -0.04 3.22 3.37 3gxfB1 GLN 497 H -0.02 0.13 0.04 -0.55 8.47 8.08 3gxfB1 GLN 497 HA 0.03 0.27 0.42 -0.75 4.36 4.33 3gxfB1 GLN 497 HB2 0.00 0.02 0.10 -0.04 2.15 2.23 3gxfB1 GLN 497 HB3 -0.00 0.07 -0.11 -0.04 2.02 1.93 3gxfB1 GLN 497 HG2 -0.05 0.04 0.02 -0.04 2.40 2.37 3gxfB1 GLN 497 HG3 -0.04 -0.03 0.07 -0.04 2.39 2.36 3gxfB1 GLN 497 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.91 3gxfB1 GLN 497 HE22 -0.01 0.02 -0.00 -0.04 7.69 7.65