============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 80 rings ring int. center anis. iso. TYR 23 0.840 -12.488 -18.675 31.619 -99.200 -91.000 PHE 29 1.000 -21.650 -18.832 23.335 -99.200 -91.000 HIS 30 0.900 -24.806 -24.712 28.818 -99.200 -91.000 TYR 32 0.840 -17.964 -27.377 26.061 -99.200 -91.000 HIS 40 0.900 -1.059 -37.190 26.694 -99.200 -91.000 HIS 46 0.900 2.808 -35.919 29.499 -99.200 -91.000 TYR 50 0.840 11.297 -43.112 38.871 -99.200 -91.000 HIS 51 0.900 10.307 -46.364 41.730 -99.200 -91.000 TYR 55 0.840 8.917 -37.999 35.462 -99.200 -91.000 TYR 66 0.840 1.258 -18.080 35.570 -99.200 -91.000 PHE 89 1.000 21.551 -17.530 39.280 -99.200 -91.000 HIS 91 0.900 30.847 -18.175 36.484 -99.200 -91.000 TYR 97 0.840 27.833 -17.033 38.389 -99.200 -91.000 TYR 124 0.840 8.727 1.530 25.669 -99.200 -91.000 TYR 127 0.840 4.768 -3.810 30.062 -99.200 -91.000 HIS 132 0.900 1.575 -10.722 20.825 -99.200 -91.000 TYR 133 0.840 -6.676 -8.585 21.917 -99.200 -91.000 HIS 137 0.900 6.804 2.914 21.448 -99.200 -91.000 PHE 144 1.000 14.151 -7.831 27.019 -99.200 -91.000 PHE 147 1.000 12.054 -2.395 25.185 -99.200 -91.000 TRP 160 1.040 12.762 -8.999 31.924 -99.200 -91.000 TRP6 160 1.020 12.983 -7.197 33.421 -99.200 -91.000 PHE 164 1.000 12.278 -14.928 26.549 -99.200 -91.000 PHE 167 1.000 12.493 -20.626 33.739 -99.200 -91.000 TYR 169 0.840 9.084 -19.195 27.403 -99.200 -91.000 HIS 171 0.900 19.562 -18.270 22.730 -99.200 -91.000 PHE 172 1.000 16.385 -11.715 26.928 -99.200 -91.000 TYR 179 0.840 6.208 -12.997 20.409 -99.200 -91.000 TYR 183 0.840 7.929 -15.706 30.854 -99.200 -91.000 PHE 186 1.000 9.829 -3.653 37.557 -99.200 -91.000 PHE 192 1.000 13.008 -16.756 37.842 -99.200 -91.000 TRP 198 1.040 1.137 -19.455 42.693 -99.200 -91.000 TRP6 198 1.020 -0.805 -19.041 41.407 -99.200 -91.000 TRP 200 1.040 -0.344 -26.420 41.093 -99.200 -91.000 TRP6 200 1.020 0.769 -24.847 39.691 -99.200 -91.000 PHE 208 1.000 -4.117 -26.552 32.859 -99.200 -91.000 HIS 210 0.900 -7.429 -33.025 39.639 -99.200 -91.000 HIS 217 0.900 -21.070 -31.352 26.261 -99.200 -91.000 HIS 236 0.900 -18.627 -32.541 7.329 -99.200 -91.000 HIS 238 0.900 -14.438 -35.022 5.979 -99.200 -91.000 TRP 242 1.040 -15.835 -38.870 15.179 -99.200 -91.000 TRP6 242 1.020 -15.561 -36.545 14.803 -99.200 -91.000 PHE 258 1.000 -6.536 -24.956 10.295 -99.200 -91.000 TYR 261 0.840 -4.940 -30.324 10.909 -99.200 -91.000 TYR 271 0.840 -0.033 -12.434 6.736 -99.200 -91.000 PHE 272 1.000 -2.763 -19.113 10.320 -99.200 -91.000 HIS 277 0.900 8.999 -25.182 15.628 -99.200 -91.000 TYR 280 0.840 12.976 -25.573 27.205 -99.200 -91.000 TYR 290 0.840 18.363 -35.783 44.345 -99.200 -91.000 TYR 296 0.840 17.503 -20.831 37.100 -99.200 -91.000 HIS 308 0.900 27.616 -27.016 26.195 -99.200 -91.000 TYR 312 0.840 21.345 -28.725 37.893 -99.200 -91.000 TYR 313 0.840 11.400 -28.900 39.117 -99.200 -91.000 HIS 314 0.900 16.981 -30.449 45.004 -99.200 -91.000 TRP 316 1.040 9.479 -35.299 43.614 -99.200 -91.000 TRP6 316 1.020 7.611 -34.387 44.752 -99.200 -91.000 HIS 321 0.900 18.485 -43.815 45.502 -99.200 -91.000 TYR 327 0.840 13.910 -28.231 32.333 -99.200 -91.000 HIS 332 0.900 20.508 -17.627 17.925 -99.200 -91.000 TYR 335 0.840 25.306 -19.502 16.813 -99.200 -91.000 PHE 354 1.000 26.455 -27.895 34.773 -99.200 -91.000 HIS 356 0.900 25.008 -31.677 41.256 -99.200 -91.000 TRP 367 1.040 8.414 -30.756 25.946 -99.200 -91.000 TRP6 367 1.020 6.273 -31.773 26.078 -99.200 -91.000 TYR 368 0.840 4.947 -26.037 17.629 -99.200 -91.000 TYR 369 0.840 9.040 -23.854 25.574 -99.200 -91.000 PHE 370 1.000 8.365 -17.561 22.257 -99.200 -91.000 HIS 372 0.900 9.408 -17.184 18.349 -99.200 -91.000 TYR 378 0.840 4.838 -8.225 17.396 -99.200 -91.000 TRP 382 1.040 2.159 -13.552 11.503 -99.200 -91.000 TRP6 382 1.020 0.772 -14.626 13.094 -99.200 -91.000 TYR 383 0.840 1.005 -11.741 16.959 -99.200 -91.000 PHE 396 1.000 -14.418 -16.819 16.205 -99.200 -91.000 TYR 397 0.840 -7.415 -18.073 12.556 -99.200 -91.000 PHE 404 1.000 5.880 -16.077 26.521 -99.200 -91.000 PHE 407 1.000 0.667 -23.304 33.917 -99.200 -91.000 HIS 412 0.900 -5.907 -12.506 30.564 -99.200 -91.000 TYR 413 0.840 -5.885 -14.826 22.253 -99.200 -91.000 PHE 421 1.000 -13.083 -12.198 18.151 -99.200 -91.000 PHE 422 1.000 -17.000 -18.046 20.480 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2babA1 SER 2 HA 0.04 -0.17 0.14 -0.75 4.49 3.75 2babA1 SER 2 HB2 0.04 -0.07 0.01 -0.04 3.95 3.89 2babA1 SER 2 HB3 0.03 0.26 -0.03 -0.04 3.93 4.15 2babA1 ILE 3 H 0.10 0.55 0.23 -0.55 8.25 8.58 2babA1 ILE 3 HA 0.05 0.05 0.91 -0.75 4.18 4.44 2babA1 ILE 3 HB -0.08 0.03 0.11 -0.04 1.89 1.91 2babA1 ILE 3 HG12 -0.10 -0.05 -0.02 -0.04 1.49 1.27 2babA1 ILE 3 HG13 -0.21 0.18 -0.17 -0.04 1.21 0.97 2babA1 ILE 3 HG23 0.12 0.00 -0.10 -0.04 0.93 0.91 2babA1 ILE 3 HD13 -1.15 -0.05 -0.16 -0.04 0.88 -0.51 2babA1 SER 4 H 0.12 0.08 0.11 -0.55 8.46 8.22 2babA1 SER 4 HA 0.07 0.13 0.41 -0.75 4.49 4.35 2babA1 SER 4 HB2 0.04 0.02 0.10 -0.04 3.95 4.07 2babA1 SER 4 HB3 0.06 0.07 0.13 -0.04 3.93 4.15 2babA1 LYS 5 H -0.08 0.16 0.19 -0.55 8.42 8.13 2babA1 LYS 5 HA -0.61 0.15 0.34 -0.75 4.32 3.45 2babA1 LYS 5 HB2 -0.11 -0.09 0.07 -0.04 1.87 1.69 2babA1 LYS 5 HB3 -0.25 0.22 0.18 -0.04 1.79 1.89 2babA1 LYS 5 HG2 -0.23 -0.06 0.13 -0.04 1.46 1.26 2babA1 LYS 5 HG3 -0.20 -0.02 0.08 -0.04 1.46 1.28 2babA1 LYS 5 HD2 -0.79 0.05 -0.16 -0.04 1.69 0.75 2babA1 LYS 5 HD3 -1.54 0.02 -0.08 -0.04 1.68 0.03 2babA1 LYS 5 HE2 -0.27 0.14 0.05 -0.04 2.99 2.87 2babA1 LYS 5 HE3 -0.19 -0.03 0.04 -0.04 2.99 2.76 2babA1 ASP 6 H 0.04 -0.01 -0.45 -0.55 8.40 7.44 2babA1 ASP 6 HA 0.07 0.16 0.62 -0.75 4.63 4.72 2babA1 ASP 6 HB2 0.04 -0.03 -0.00 -0.04 2.71 2.68 2babA1 ASP 6 HB3 0.04 0.00 0.10 -0.04 2.70 2.80 2babA1 SER 7 H 0.18 0.43 -0.35 -0.55 8.46 8.17 2babA1 SER 7 HA 0.10 -0.03 0.36 -0.75 4.49 4.16 2babA1 SER 7 HB2 0.25 0.00 -0.12 -0.04 3.95 4.04 2babA1 SER 7 HB3 0.14 -0.05 -0.06 -0.04 3.93 3.92 2babA1 ARG 8 H 0.07 0.06 0.22 -0.55 8.46 8.26 2babA1 ARG 8 HA 0.06 0.40 0.82 -0.75 4.34 4.86 2babA1 ARG 8 HB2 0.03 -0.26 0.33 -0.04 1.90 1.96 2babA1 ARG 8 HB3 -0.00 0.06 0.12 -0.04 1.80 1.94 2babA1 ARG 8 HG2 -0.01 0.05 0.06 -0.04 1.67 1.73 2babA1 ARG 8 HG3 0.03 0.04 0.11 -0.04 1.67 1.81 2babA1 ARG 8 HD2 -0.03 0.11 0.09 -0.04 3.22 3.35 2babA1 ARG 8 HD3 -0.01 -0.01 0.04 -0.04 3.22 3.19 2babA1 ILE 9 H 0.11 0.73 0.32 -0.55 8.25 8.86 2babA1 ILE 9 HA 0.12 0.14 0.83 -0.75 4.18 4.52 2babA1 ILE 9 HB 0.15 -0.04 0.02 -0.04 1.89 1.97 2babA1 ILE 9 HG12 0.24 -0.02 -0.24 -0.04 1.49 1.43 2babA1 ILE 9 HG13 0.20 0.06 -0.46 -0.04 1.21 0.96 2babA1 ILE 9 HG23 0.05 -0.03 -0.33 -0.04 0.93 0.59 2babA1 ILE 9 HD13 0.12 0.00 -0.19 -0.04 0.88 0.77 2babA1 ALA 10 H 0.09 0.82 0.35 -0.55 8.40 9.12 2babA1 ALA 10 HA 0.08 0.22 0.98 -0.75 4.34 4.86 2babA1 ALA 10 HB3 0.10 -0.01 0.06 -0.04 1.41 1.51 2babA1 ILE 11 H 0.10 0.80 0.31 -0.55 8.25 8.91 2babA1 ILE 11 HA 0.05 0.21 0.95 -0.75 4.18 4.65 2babA1 ILE 11 HB 0.08 -0.06 0.08 -0.04 1.89 1.96 2babA1 ILE 11 HG12 -0.02 -0.00 -0.17 -0.04 1.49 1.26 2babA1 ILE 11 HG13 0.07 0.01 -0.32 -0.04 1.21 0.92 2babA1 ILE 11 HG23 0.03 0.02 -0.15 -0.04 0.93 0.79 2babA1 ILE 11 HD13 -0.04 0.01 -0.21 -0.04 0.88 0.60 2babA1 ILE 12 H 0.05 0.70 0.35 -0.55 8.25 8.81 2babA1 ILE 12 HA 0.07 0.14 0.89 -0.75 4.18 4.53 2babA1 ILE 12 HB 0.07 -0.18 0.23 -0.04 1.89 1.97 2babA1 ILE 12 HG12 0.08 0.15 -0.06 -0.04 1.49 1.62 2babA1 ILE 12 HG13 0.15 0.01 -0.07 -0.04 1.21 1.26 2babA1 ILE 12 HG23 0.11 0.00 -0.03 -0.04 0.93 0.97 2babA1 ILE 12 HD13 0.12 0.01 -0.29 -0.04 0.88 0.68 2babA1 GLY 13 H 0.04 0.75 0.27 -0.55 8.43 8.94 2babA1 GLY 13 HA2 0.01 -0.06 0.44 -0.51 4.01 3.89 2babA1 GLY 13 HA3 0.02 0.06 0.62 -0.51 4.01 4.19 2babA1 ALA 14 H -0.00 0.13 0.05 -0.55 8.40 8.03 2babA1 ALA 14 HA 0.02 0.23 0.74 -0.75 4.34 4.58 2babA1 ALA 14 HB3 0.02 0.05 0.03 -0.04 1.41 1.47 2babA1 GLY 15 H -0.02 0.09 -0.31 -0.55 8.43 7.64 2babA1 GLY 15 HA2 -0.11 0.09 0.49 -0.51 4.01 3.97 2babA1 GLY 15 HA3 -0.08 0.04 0.26 -0.51 4.01 3.72 2babA1 PRO 16 HA -0.39 0.14 0.39 -0.51 4.44 4.07 2babA1 PRO 16 HB2 -0.15 -0.01 0.07 -0.04 2.28 2.15 2babA1 PRO 16 HB3 -0.43 0.10 0.08 -0.04 2.02 1.73 2babA1 PRO 16 HG2 -0.44 0.00 0.09 -0.04 2.03 1.64 2babA1 PRO 16 HG3 -1.69 0.13 0.09 -0.04 2.03 0.52 2babA1 PRO 16 HD2 -0.22 0.03 0.17 -0.04 3.68 3.62 2babA1 PRO 16 HD3 -0.38 0.36 0.04 -0.04 3.65 3.63 2babA1 ALA 17 H -0.04 0.06 -0.29 -0.55 8.40 7.59 2babA1 ALA 17 HA 0.08 0.13 0.08 -0.75 4.34 3.87 2babA1 ALA 17 HB3 0.05 0.01 0.06 -0.04 1.41 1.48 2babA1 GLY 18 H 0.01 -0.02 -0.28 -0.55 8.43 7.60 2babA1 GLY 18 HA2 0.02 0.07 0.35 -0.51 4.01 3.94 2babA1 GLY 18 HA3 0.02 0.44 0.26 -0.51 4.01 4.23 2babA1 LEU 19 H 0.02 0.47 -0.19 -0.55 8.37 8.13 2babA1 LEU 19 HA 0.04 0.09 0.43 -0.75 4.35 4.15 2babA1 LEU 19 HB2 0.13 -0.00 -0.00 -0.04 1.64 1.72 2babA1 LEU 19 HB3 0.11 0.04 -0.08 -0.04 1.64 1.67 2babA1 LEU 19 HG 0.03 -0.04 -0.17 -0.04 1.64 1.42 2babA1 LEU 19 HD13 0.12 -0.00 -0.14 -0.04 0.93 0.86 2babA1 LEU 19 HD23 0.07 0.01 -0.01 -0.04 0.89 0.92 2babA1 ALA 20 H 0.09 0.56 -0.17 -0.55 8.40 8.33 2babA1 ALA 20 HA 0.06 0.05 0.46 -0.75 4.34 4.15 2babA1 ALA 20 HB3 0.23 0.01 0.07 -0.04 1.41 1.68 2babA1 ALA 21 H 0.04 0.40 -0.27 -0.55 8.40 8.02 2babA1 ALA 21 HA -0.02 0.04 0.31 -0.75 4.34 3.91 2babA1 ALA 21 HB3 -0.05 0.03 0.06 -0.04 1.41 1.40 2babA1 GLY 22 H -0.10 0.53 -0.18 -0.55 8.43 8.13 2babA1 GLY 22 HA2 -0.70 0.02 0.34 -0.51 4.01 3.17 2babA1 GLY 22 HA3 -0.32 0.06 0.23 -0.51 4.01 3.47 2babA1 MET 23 H -0.15 0.60 -0.11 -0.55 8.47 8.26 2babA1 MET 23 HA -0.18 0.02 0.40 -0.75 4.52 4.01 2babA1 MET 23 HB2 -0.17 0.01 0.07 -0.04 2.15 2.02 2babA1 MET 23 HB3 -0.34 0.05 0.15 -0.04 2.03 1.85 2babA1 MET 23 HG2 -0.68 0.00 -0.31 -0.04 2.63 1.60 2babA1 MET 23 HG3 -0.26 0.03 -0.03 -0.04 2.56 2.25 2babA1 MET 23 HE3 -0.35 -0.00 -0.18 -0.04 2.10 1.53 2babA1 TYR 24 H -0.09 0.60 -0.20 -0.55 8.29 8.05 2babA1 TYR 24 HA -0.06 0.03 0.37 -0.75 4.56 4.15 2babA1 TYR 24 HB2 -0.10 0.10 0.04 -0.04 3.06 3.06 2babA1 TYR 24 HB3 -0.08 0.01 0.03 -0.04 2.98 2.91 2babA1 TYR 24 HD2 -0.02 0.08 -0.05 -0.04 7.15 7.13 2babA1 TYR 24 HE2 0.02 -0.04 -0.05 -0.04 6.85 6.74 2babA1 LEU 25 H -0.17 0.67 -0.01 -0.55 8.37 8.32 2babA1 LEU 25 HA -0.15 0.01 0.54 -0.75 4.35 3.99 2babA1 LEU 25 HB2 -0.38 0.08 0.15 -0.04 1.64 1.45 2babA1 LEU 25 HB3 -0.17 0.04 -0.03 -0.04 1.64 1.43 2babA1 LEU 25 HG -0.49 0.02 0.02 -0.04 1.64 1.15 2babA1 LEU 25 HD13 -0.37 -0.03 -0.20 -0.04 0.93 0.28 2babA1 LEU 25 HD23 -1.31 -0.01 -0.06 -0.04 0.89 -0.53 2babA1 GLU 26 H -0.24 0.61 -0.18 -0.55 8.60 8.24 2babA1 GLU 26 HA -0.07 0.11 0.23 -0.75 4.29 3.81 2babA1 GLU 26 HB2 -0.02 0.01 0.13 -0.04 2.09 2.16 2babA1 GLU 26 HB3 -0.08 0.12 0.16 -0.04 1.99 2.15 2babA1 GLU 26 HG2 0.05 0.01 -0.20 -0.04 2.34 2.16 2babA1 GLU 26 HG3 0.19 -0.02 0.01 -0.04 2.34 2.48 2babA1 GLN 27 H -0.06 0.55 -0.10 -0.55 8.47 8.31 2babA1 GLN 27 HA 0.00 0.03 0.49 -0.75 4.36 4.13 2babA1 GLN 27 HB2 0.01 0.03 0.10 -0.04 2.15 2.26 2babA1 GLN 27 HB3 0.03 -0.06 0.07 -0.04 2.02 2.01 2babA1 GLN 27 HG2 -0.03 -0.03 0.03 -0.04 2.40 2.33 2babA1 GLN 27 HG3 -0.09 0.16 0.08 -0.04 2.39 2.50 2babA1 GLN 27 HE21 -0.05 -0.07 -0.06 -0.04 6.97 6.74 2babA1 GLN 27 HE22 0.05 0.03 -0.04 -0.04 7.69 7.69 2babA1 ALA 28 H 0.06 0.40 -0.46 -0.55 8.40 7.85 2babA1 ALA 28 HA 0.07 0.08 0.73 -0.75 4.34 4.47 2babA1 ALA 28 HB3 0.23 -0.01 0.11 -0.04 1.41 1.69 2babA1 GLY 29 H -0.08 0.43 -0.42 -0.55 8.43 7.82 2babA1 GLY 29 HA2 -0.18 0.00 0.26 -0.51 4.01 3.58 2babA1 GLY 29 HA3 -0.14 0.05 0.53 -0.51 4.01 3.93 2babA1 PHE 30 H 0.11 0.55 -0.19 -0.55 8.34 8.26 2babA1 PHE 30 HA 0.01 0.21 0.85 -0.75 4.62 4.94 2babA1 PHE 30 HB2 -0.07 -0.06 -0.02 -0.04 3.15 2.96 2babA1 PHE 30 HB3 0.05 -0.04 -0.08 -0.04 3.06 2.94 2babA1 PHE 30 HD2 0.06 0.04 -0.13 -0.04 7.28 7.20 2babA1 PHE 30 HE2 0.12 0.02 -0.37 -0.04 7.38 7.10 2babA1 PHE 30 HZ 0.14 0.43 -0.11 -0.04 7.32 7.74 2babA1 HIS 31 H 0.16 0.33 0.13 -0.55 8.41 8.48 2babA1 HIS 31 HA 0.29 0.12 0.48 -0.75 4.63 4.77 2babA1 HIS 31 HB2 0.08 0.03 0.05 -0.04 3.26 3.38 2babA1 HIS 31 HB3 0.10 -0.03 0.09 -0.04 3.20 3.31 2babA1 HIS 31 HD2 0.01 0.11 0.01 -0.04 6.97 7.05 2babA1 HIS 31 HE1 0.03 0.01 -0.02 -0.04 7.75 7.72 2babA1 ASP 32 H 0.23 0.20 -0.18 -0.55 8.40 8.10 2babA1 ASP 32 HA -0.03 0.19 0.72 -0.75 4.63 4.76 2babA1 ASP 32 HB2 0.09 -0.04 -0.03 -0.04 2.71 2.69 2babA1 ASP 32 HB3 0.10 0.25 0.01 -0.04 2.70 3.02 2babA1 TYR 33 H -0.18 0.32 -0.24 -0.55 8.29 7.64 2babA1 TYR 33 HA 0.02 0.22 0.97 -0.75 4.56 5.02 2babA1 TYR 33 HB2 0.02 -0.05 -0.06 -0.04 3.06 2.92 2babA1 TYR 33 HB3 0.04 0.02 -0.15 -0.04 2.98 2.85 2babA1 TYR 33 HD2 0.09 0.06 -0.25 -0.04 7.15 7.00 2babA1 TYR 33 HE2 0.09 0.05 -0.00 -0.04 6.85 6.95 2babA1 THR 34 H 0.11 0.67 0.33 -0.55 8.28 8.83 2babA1 THR 34 HA -0.06 0.19 0.77 -0.75 4.39 4.54 2babA1 THR 34 HB -0.01 -0.06 0.05 -0.04 4.32 4.26 2babA1 THR 34 HG23 -0.04 -0.00 -0.15 -0.04 1.22 0.99 2babA1 ILE 35 H 0.13 0.28 0.07 -0.55 8.25 8.18 2babA1 ILE 35 HA 0.11 0.27 0.93 -0.75 4.18 4.73 2babA1 ILE 35 HB 0.12 -0.04 0.09 -0.04 1.89 2.02 2babA1 ILE 35 HG12 0.10 0.03 -0.10 -0.04 1.49 1.47 2babA1 ILE 35 HG13 0.28 -0.01 -0.17 -0.04 1.21 1.27 2babA1 ILE 35 HG23 0.07 -0.02 -0.35 -0.04 0.93 0.59 2babA1 ILE 35 HD13 0.13 0.00 -0.06 -0.04 0.88 0.90 2babA1 LEU 36 H 0.09 0.75 0.34 -0.55 8.37 9.00 2babA1 LEU 36 HA 0.11 0.25 0.95 -0.75 4.35 4.90 2babA1 LEU 36 HB2 0.09 -0.10 0.12 -0.04 1.64 1.71 2babA1 LEU 36 HB3 0.11 0.01 -0.07 -0.04 1.64 1.64 2babA1 LEU 36 HG 0.15 0.09 -0.18 -0.04 1.64 1.66 2babA1 LEU 36 HD13 0.26 -0.00 -0.15 -0.04 0.93 1.00 2babA1 LEU 36 HD23 0.25 0.03 -0.30 -0.04 0.89 0.83 2babA1 GLU 37 H 0.05 0.86 0.30 -0.55 8.60 9.26 2babA1 GLU 37 HA -0.01 -0.08 0.97 -0.75 4.29 4.42 2babA1 GLU 37 HB2 0.01 -0.11 -0.09 -0.04 2.09 1.85 2babA1 GLU 37 HB3 0.01 0.22 0.03 -0.04 1.99 2.21 2babA1 GLU 37 HG2 -0.06 0.24 -0.08 -0.04 2.34 2.40 2babA1 GLU 37 HG3 -0.08 0.13 -0.21 -0.04 2.34 2.14 2babA1 ARG 38 H -0.05 0.03 0.22 -0.55 8.46 8.11 2babA1 ARG 38 HA -0.06 0.39 0.44 -0.75 4.34 4.35 2babA1 ARG 38 HB2 -0.08 0.02 0.14 -0.04 1.90 1.94 2babA1 ARG 38 HB3 -0.07 -0.11 0.16 -0.04 1.80 1.74 2babA1 ARG 38 HG2 -0.07 -0.03 -0.16 -0.04 1.67 1.38 2babA1 ARG 38 HG3 -0.09 0.07 0.03 -0.04 1.67 1.64 2babA1 ARG 38 HD2 -0.09 0.04 -0.01 -0.04 3.22 3.12 2babA1 ARG 38 HD3 -0.12 0.02 0.03 -0.04 3.22 3.11 2babA1 THR 39 H -0.11 -0.04 0.01 -0.55 8.28 7.59 2babA1 THR 39 HA -0.05 0.24 0.62 -0.75 4.39 4.44 2babA1 THR 39 HB -0.14 -0.01 0.17 -0.04 4.32 4.31 2babA1 THR 39 HG23 -0.11 0.01 0.03 -0.04 1.22 1.10 2babA1 ASP 40 H 0.04 0.16 0.15 -0.55 8.40 8.20 2babA1 ASP 40 HA 0.03 0.14 0.61 -0.75 4.63 4.65 2babA1 ASP 40 HB2 0.07 0.06 0.14 -0.04 2.71 2.94 2babA1 ASP 40 HB3 0.06 0.02 0.09 -0.04 2.70 2.83 2babA1 HIS 41 H -0.29 0.01 -0.30 -0.55 8.41 7.29 2babA1 HIS 41 HA 0.05 0.26 0.87 -0.75 4.63 5.06 2babA1 HIS 41 HB2 0.08 0.09 0.07 -0.04 3.26 3.47 2babA1 HIS 41 HB3 0.08 0.06 -0.16 -0.04 3.20 3.13 2babA1 HIS 41 HD2 0.20 0.09 -0.28 -0.04 6.97 6.93 2babA1 HIS 41 HE1 0.01 0.03 -0.01 -0.04 7.75 7.73 2babA1 VAL 42 H 0.15 0.23 0.15 -0.55 8.24 8.22 2babA1 VAL 42 HA 0.02 0.12 0.97 -0.75 4.13 4.49 2babA1 VAL 42 HB 0.05 0.05 0.13 -0.04 2.12 2.31 2babA1 VAL 42 HG13 0.05 0.00 -0.15 -0.04 0.97 0.82 2babA1 VAL 42 HG23 0.07 0.01 -0.12 -0.04 0.95 0.87 2babA1 GLY 43 H 0.00 0.58 0.27 -0.55 8.43 8.74 2babA1 GLY 43 HA2 -0.13 -0.07 0.35 -0.51 4.01 3.65 2babA1 GLY 43 HA3 0.03 0.36 0.87 -0.51 4.01 4.76 2babA1 GLY 44 H 0.06 0.16 -0.20 -0.55 8.43 7.90 2babA1 GLY 44 HA2 0.07 0.06 0.26 -0.51 4.01 3.90 2babA1 GLY 44 HA3 -0.02 -0.13 0.44 -0.51 4.01 3.79 2babA1 LYS 45 H -0.09 0.05 0.24 -0.55 8.42 8.06 2babA1 LYS 45 HA -0.44 0.20 0.47 -0.75 4.32 3.79 2babA1 LYS 45 HB2 -0.19 -0.06 0.12 -0.04 1.87 1.70 2babA1 LYS 45 HB3 -0.58 0.02 0.18 -0.04 1.79 1.37 2babA1 LYS 45 HG2 -0.26 0.06 0.02 -0.04 1.46 1.25 2babA1 LYS 45 HG3 -0.00 -0.09 0.08 -0.04 1.46 1.40 2babA1 LYS 45 HD2 -0.10 -0.06 0.07 -0.04 1.69 1.56 2babA1 LYS 45 HD3 -0.07 0.06 0.05 -0.04 1.68 1.68 2babA1 LYS 45 HE2 0.11 0.01 0.25 -0.04 2.99 3.33 2babA1 LYS 45 HE3 0.29 0.08 0.17 -0.04 2.99 3.49 2babA1 CYS 46 H -0.14 0.46 -0.17 -0.55 8.50 8.10 2babA1 CYS 46 HA -0.06 -0.00 0.72 -0.75 4.58 4.48 2babA1 CYS 46 HB2 -0.21 0.14 0.16 -0.04 2.97 3.02 2babA1 CYS 46 HB3 -0.10 -0.08 -0.32 -0.04 2.97 2.43 2babA1 HIS 47 H 0.07 0.19 -0.09 -0.55 8.41 8.04 2babA1 HIS 47 HA 0.01 0.18 0.82 -0.75 4.63 4.88 2babA1 HIS 47 HB2 0.17 0.21 -0.36 -0.04 3.26 3.24 2babA1 HIS 47 HB3 0.22 -0.07 -0.02 -0.04 3.20 3.29 2babA1 HIS 47 HD2 0.09 -0.03 -0.14 -0.04 6.97 6.85 2babA1 HIS 47 HE1 -0.74 -0.02 -0.07 -0.04 7.75 6.87 2babA1 SER 48 H -0.30 0.21 -0.00 -0.55 8.46 7.82 2babA1 SER 48 HA -0.13 0.40 0.96 -0.75 4.49 4.96 2babA1 SER 48 HB2 -0.06 0.07 0.18 -0.04 3.95 4.09 2babA1 SER 48 HB3 0.01 0.17 -0.02 -0.04 3.93 4.04 2babA1 PRO 49 HA -0.23 0.06 0.58 -0.51 4.44 4.35 2babA1 PRO 49 HB2 -0.40 0.10 -0.08 -0.04 2.28 1.85 2babA1 PRO 49 HB3 -0.15 0.02 0.08 -0.04 2.02 1.92 2babA1 PRO 49 HG2 -0.26 0.05 -0.05 -0.04 2.03 1.72 2babA1 PRO 49 HG3 -0.26 -0.01 -0.08 -0.04 2.03 1.63 2babA1 PRO 49 HD2 -0.88 0.14 0.06 -0.04 3.68 2.95 2babA1 PRO 49 HD3 -0.27 0.15 -0.10 -0.04 3.65 3.38 2babA1 ASN 50 H -0.03 0.09 0.17 -0.55 8.53 8.21 2babA1 ASN 50 HA 0.11 0.21 0.56 -0.75 4.76 4.90 2babA1 ASN 50 HB2 0.03 -0.01 0.06 -0.04 2.88 2.92 2babA1 ASN 50 HB3 0.04 -0.07 -0.07 -0.04 2.79 2.65 2babA1 ASN 50 HD21 -0.02 0.05 0.00 -0.04 7.03 7.02 2babA1 ASN 50 HD22 -0.02 -0.05 0.08 -0.04 7.74 7.71 2babA1 TYR 51 H 0.20 0.59 0.14 -0.55 8.29 8.68 2babA1 TYR 51 HA -0.05 0.03 0.56 -0.75 4.56 4.35 2babA1 TYR 51 HB2 0.24 0.07 -0.17 -0.04 3.06 3.16 2babA1 TYR 51 HB3 0.16 0.02 0.07 -0.04 2.98 3.19 2babA1 TYR 51 HD2 -0.04 -0.01 0.00 -0.04 7.15 7.06 2babA1 TYR 51 HE2 -0.03 0.13 0.00 -0.04 6.85 6.91 2babA1 HIS 52 H -0.47 0.16 0.09 -0.55 8.41 7.65 2babA1 HIS 52 HA -0.22 0.03 0.34 -0.75 4.63 4.02 2babA1 HIS 52 HB2 -0.45 0.11 -0.25 -0.04 3.26 2.63 2babA1 HIS 52 HB3 -0.24 0.03 0.19 -0.04 3.20 3.13 2babA1 HIS 52 HD2 -0.55 0.10 -0.04 -0.04 6.97 6.43 2babA1 HIS 52 HE1 -0.15 0.00 0.01 -0.04 7.75 7.57 2babA1 GLY 53 H -0.03 -0.00 -0.23 -0.55 8.43 7.62 2babA1 GLY 53 HA2 -0.03 -0.02 0.26 -0.51 4.01 3.70 2babA1 GLY 53 HA3 -0.07 0.15 0.41 -0.51 4.01 3.99 2babA1 ARG 54 H -0.03 0.46 -0.32 -0.55 8.46 8.03 2babA1 ARG 54 HA -0.07 0.17 0.84 -0.75 4.34 4.53 2babA1 ARG 54 HB2 -0.38 -0.00 -0.06 -0.04 1.90 1.41 2babA1 ARG 54 HB3 -0.71 0.04 0.09 -0.04 1.80 1.18 2babA1 ARG 54 HG2 -0.50 0.08 -0.21 -0.04 1.67 1.00 2babA1 ARG 54 HG3 -0.41 0.08 -0.19 -0.04 1.67 1.11 2babA1 ARG 54 HD2 -2.12 -0.03 -0.02 -0.04 3.22 1.01 2babA1 ARG 54 HD3 -1.91 -0.00 0.00 -0.04 3.22 1.27 2babA1 ARG 55 H 0.28 0.23 0.15 -0.55 8.46 8.57 2babA1 ARG 55 HA 0.19 0.27 0.76 -0.75 4.34 4.81 2babA1 ARG 55 HB2 0.21 -0.02 -0.03 -0.04 1.90 2.01 2babA1 ARG 55 HB3 0.08 0.06 -0.17 -0.04 1.80 1.72 2babA1 ARG 55 HG2 0.03 -0.02 -0.30 -0.04 1.67 1.35 2babA1 ARG 55 HG3 0.09 -0.13 -0.17 -0.04 1.67 1.42 2babA1 ARG 55 HD2 0.04 -0.08 -0.02 -0.04 3.22 3.11 2babA1 ARG 55 HD3 0.08 0.04 0.07 -0.04 3.22 3.36 2babA1 TYR 56 H 0.14 0.54 0.21 -0.55 8.29 8.63 2babA1 TYR 56 HA 0.20 0.17 0.79 -0.75 4.56 4.97 2babA1 TYR 56 HB2 0.10 -0.04 0.09 -0.04 3.06 3.17 2babA1 TYR 56 HB3 0.24 0.02 0.01 -0.04 2.98 3.21 2babA1 TYR 56 HD2 0.13 0.06 -0.22 -0.04 7.15 7.08 2babA1 TYR 56 HE2 0.07 0.04 -0.28 -0.04 6.85 6.64 2babA1 GLU 57 H 0.31 0.20 0.11 -0.55 8.60 8.67 2babA1 GLU 57 HA 0.10 0.12 0.94 -0.75 4.29 4.69 2babA1 GLU 57 HB2 0.36 0.01 0.11 -0.04 2.09 2.53 2babA1 GLU 57 HB3 0.19 0.16 -0.11 -0.04 1.99 2.19 2babA1 GLU 57 HG2 0.23 -0.01 -0.13 -0.04 2.34 2.40 2babA1 GLU 57 HG3 0.30 0.01 0.07 -0.04 2.34 2.67 2babA1 MET 58 H 0.13 0.59 0.33 -0.55 8.47 8.98 2babA1 MET 58 HA 0.28 0.14 0.77 -0.75 4.52 4.96 2babA1 MET 58 HB2 0.42 0.08 0.08 -0.04 2.15 2.69 2babA1 MET 58 HB3 0.52 -0.04 0.03 -0.04 2.03 2.50 2babA1 MET 58 HG2 0.12 0.01 -0.14 -0.04 2.63 2.58 2babA1 MET 58 HG3 0.23 -0.03 -0.06 -0.04 2.56 2.66 2babA1 MET 58 HE3 0.09 0.01 -0.10 -0.04 2.10 2.06 2babA1 GLY 59 H 0.14 0.03 -0.03 -0.55 8.43 8.02 2babA1 GLY 59 HA2 -0.30 0.17 0.78 -0.51 4.01 4.15 2babA1 GLY 59 HA3 -0.33 0.22 0.51 -0.51 4.01 3.91 2babA1 ALA 60 H -0.08 0.42 0.32 -0.55 8.40 8.51 2babA1 ALA 60 HA 0.07 0.09 0.39 -0.75 4.34 4.13 2babA1 ALA 60 HB3 0.30 -0.03 0.09 -0.04 1.41 1.72 2babA1 ILE 61 H 0.16 -0.01 0.25 -0.55 8.25 8.10 2babA1 ILE 61 HA 0.21 0.10 0.90 -0.75 4.18 4.64 2babA1 ILE 61 HB -0.17 -0.01 0.10 -0.04 1.89 1.76 2babA1 ILE 61 HG12 0.04 -0.01 -0.05 -0.04 1.49 1.42 2babA1 ILE 61 HG13 0.01 0.11 -0.35 -0.04 1.21 0.94 2babA1 ILE 61 HG23 -0.33 0.01 -0.10 -0.04 0.93 0.48 2babA1 ILE 61 HD13 -0.42 0.01 -0.07 -0.04 0.88 0.35 2babA1 MET 62 H 0.27 -0.02 0.24 -0.55 8.47 8.41 2babA1 MET 62 HA 0.42 0.39 1.02 -0.75 4.52 5.59 2babA1 MET 62 HB2 0.04 0.20 0.08 -0.04 2.15 2.42 2babA1 MET 62 HB3 0.00 -0.03 -0.22 -0.04 2.03 1.74 2babA1 MET 62 HG2 0.01 -0.15 0.02 -0.04 2.63 2.46 2babA1 MET 62 HG3 0.05 -0.01 -0.26 -0.04 2.56 2.30 2babA1 MET 62 HE3 -0.21 -0.00 -0.08 -0.04 2.10 1.77 2babA1 GLY 63 H 0.11 0.52 0.30 -0.55 8.43 8.80 2babA1 GLY 63 HA2 -0.84 0.08 0.65 -0.51 4.01 3.38 2babA1 GLY 63 HA3 -0.13 -0.00 0.36 -0.51 4.01 3.73 2babA1 VAL 64 H -1.74 0.11 0.22 -0.55 8.24 6.28 2babA1 VAL 64 HA -0.72 0.38 0.91 -0.75 4.13 3.95 2babA1 VAL 64 HB -0.34 0.06 0.17 -0.04 2.12 1.96 2babA1 VAL 64 HG13 -0.23 0.07 -0.08 -0.04 0.97 0.69 2babA1 VAL 64 HG23 -0.35 -0.07 -0.03 -0.04 0.95 0.46 2babA1 PRO 65 HA -0.28 0.09 0.38 -0.51 4.44 4.13 2babA1 PRO 65 HB2 -0.05 0.02 0.02 -0.04 2.28 2.23 2babA1 PRO 65 HB3 0.12 0.07 0.08 -0.04 2.02 2.25 2babA1 PRO 65 HG2 -0.05 0.09 0.06 -0.04 2.03 2.09 2babA1 PRO 65 HG3 0.06 0.05 0.00 -0.04 2.03 2.10 2babA1 PRO 65 HD2 -0.26 0.09 0.23 -0.04 3.68 3.71 2babA1 PRO 65 HD3 -0.40 0.39 0.21 -0.04 3.65 3.81 2babA1 SER 66 H -0.22 0.09 -0.39 -0.55 8.46 7.40 2babA1 SER 66 HA 0.01 0.19 0.56 -0.75 4.49 4.50 2babA1 SER 66 HB2 0.02 0.03 0.15 -0.04 3.95 4.10 2babA1 SER 66 HB3 -0.02 0.04 0.01 -0.04 3.93 3.92 2babA1 TYR 67 H -0.28 0.59 -0.40 -0.55 8.29 7.65 2babA1 TYR 67 HA -0.02 0.05 0.68 -0.75 4.56 4.51 2babA1 TYR 67 HB2 -0.72 0.35 0.22 -0.04 3.06 2.87 2babA1 TYR 67 HB3 0.21 -0.15 0.22 -0.04 2.98 3.21 2babA1 TYR 67 HD2 0.09 0.06 -0.03 -0.04 7.15 7.23 2babA1 TYR 67 HE2 -0.46 0.13 0.09 -0.04 6.85 6.57 2babA1 ASP 68 H 0.09 0.52 -0.11 -0.55 8.40 8.36 2babA1 ASP 68 HA 0.20 0.13 0.19 -0.75 4.63 4.39 2babA1 ASP 68 HB2 -0.01 -0.01 0.10 -0.04 2.71 2.75 2babA1 ASP 68 HB3 0.04 0.05 -0.01 -0.04 2.70 2.74 2babA1 THR 69 H 0.02 0.10 -0.08 -0.55 8.28 7.77 2babA1 THR 69 HA 0.09 0.17 0.47 -0.75 4.39 4.37 2babA1 THR 69 HB 0.08 -0.06 0.04 -0.04 4.32 4.34 2babA1 THR 69 HG23 0.17 0.02 -0.25 -0.04 1.22 1.11 2babA1 ILE 70 H 0.24 0.07 -0.27 -0.55 8.25 7.74 2babA1 ILE 70 HA 0.23 0.06 0.42 -0.75 4.18 4.13 2babA1 ILE 70 HB 0.74 0.13 0.06 -0.04 1.89 2.78 2babA1 ILE 70 HG12 0.19 -0.10 0.01 -0.04 1.49 1.55 2babA1 ILE 70 HG13 0.69 -0.04 -0.06 -0.04 1.21 1.75 2babA1 ILE 70 HG23 0.45 0.01 -0.11 -0.04 0.93 1.24 2babA1 ILE 70 HD13 0.43 0.04 -0.21 -0.04 0.88 1.09 2babA1 GLN 71 H 0.42 0.46 -0.17 -0.55 8.47 8.64 2babA1 GLN 71 HA 0.18 0.02 0.47 -0.75 4.36 4.27 2babA1 GLN 71 HB2 0.46 0.01 0.05 -0.04 2.15 2.63 2babA1 GLN 71 HB3 0.23 0.17 0.09 -0.04 2.02 2.47 2babA1 GLN 71 HG2 0.16 0.02 -0.04 -0.04 2.40 2.49 2babA1 GLN 71 HG3 0.10 0.01 -0.19 -0.04 2.39 2.28 2babA1 GLN 71 HE21 -0.04 0.04 -0.03 -0.04 6.97 6.89 2babA1 GLN 71 HE22 0.03 -0.01 -0.01 -0.04 7.69 7.65 2babA1 GLU 72 H 0.16 0.39 -0.23 -0.55 8.60 8.37 2babA1 GLU 72 HA 0.08 0.06 0.43 -0.75 4.29 4.10 2babA1 GLU 72 HB2 0.18 0.10 0.18 -0.04 2.09 2.51 2babA1 GLU 72 HB3 0.14 0.01 -0.00 -0.04 1.99 2.10 2babA1 GLU 72 HG2 0.09 0.00 0.02 -0.04 2.34 2.42 2babA1 GLU 72 HG3 0.10 0.12 0.05 -0.04 2.34 2.57 2babA1 ILE 73 H 0.10 0.37 -0.22 -0.55 8.25 7.96 2babA1 ILE 73 HA -0.04 0.08 0.45 -0.75 4.18 3.91 2babA1 ILE 73 HB 0.00 0.05 0.17 -0.04 1.89 2.07 2babA1 ILE 73 HG12 -0.02 0.03 -0.02 -0.04 1.49 1.44 2babA1 ILE 73 HG13 0.10 0.11 0.00 -0.04 1.21 1.38 2babA1 ILE 73 HG23 -0.25 -0.02 -0.16 -0.04 0.93 0.46 2babA1 ILE 73 HD13 0.19 -0.05 -0.09 -0.04 0.88 0.89 2babA1 MET 74 H 0.03 0.60 -0.06 -0.55 8.47 8.50 2babA1 MET 74 HA -0.04 -0.10 0.39 -0.75 4.52 4.01 2babA1 MET 74 HB2 0.03 0.09 0.09 -0.04 2.15 2.32 2babA1 MET 74 HB3 0.01 0.28 -0.07 -0.04 2.03 2.21 2babA1 MET 74 HG2 -0.01 -0.12 -0.13 -0.04 2.63 2.32 2babA1 MET 74 HG3 0.06 0.09 -0.07 -0.04 2.56 2.60 2babA1 MET 74 HE3 -0.28 0.00 -0.19 -0.04 2.10 1.60 2babA1 ASP 75 H 0.03 0.53 -0.27 -0.55 8.40 8.13 2babA1 ASP 75 HA 0.01 0.01 0.42 -0.75 4.63 4.32 2babA1 ASP 75 HB2 0.02 0.19 0.16 -0.04 2.71 3.05 2babA1 ASP 75 HB3 0.02 -0.03 -0.02 -0.04 2.70 2.62 2babA1 ARG 76 H -0.01 0.36 -0.25 -0.55 8.46 8.00 2babA1 ARG 76 HA -0.02 0.05 0.46 -0.75 4.34 4.08 2babA1 ARG 76 HB2 -0.05 -0.02 0.10 -0.04 1.90 1.89 2babA1 ARG 76 HB3 -0.05 0.08 0.18 -0.04 1.80 1.97 2babA1 ARG 76 HG2 -0.04 0.01 -0.21 -0.04 1.67 1.39 2babA1 ARG 76 HG3 -0.04 0.00 0.03 -0.04 1.67 1.62 2babA1 ARG 76 HD2 -0.10 -0.01 -0.02 -0.04 3.22 3.04 2babA1 ARG 76 HD3 -0.10 -0.08 -0.03 -0.04 3.22 2.97 2babA1 THR 77 H -0.03 0.35 -0.06 -0.55 8.28 7.99 2babA1 THR 77 HA -0.02 0.17 0.47 -0.75 4.39 4.26 2babA1 THR 77 HB 0.04 -0.06 -0.01 -0.04 4.32 4.24 2babA1 THR 77 HG23 -0.06 0.10 -0.09 -0.04 1.22 1.13 2babA1 GLY 78 H -0.01 0.51 -0.23 -0.55 8.43 8.15 2babA1 GLY 78 HA2 -0.01 0.05 0.29 -0.51 4.01 3.82 2babA1 GLY 78 HA3 -0.02 0.06 0.58 -0.51 4.01 4.12 2babA1 ASP 79 H 0.01 -0.01 -0.23 -0.55 8.40 7.62 2babA1 ASP 79 HA 0.07 0.10 0.54 -0.75 4.63 4.58 2babA1 ASP 79 HB2 0.00 -0.05 -0.00 -0.04 2.71 2.61 2babA1 ASP 79 HB3 0.09 -0.04 -0.04 -0.04 2.70 2.67 2babA1 LYS 80 H 0.12 0.16 0.14 -0.55 8.42 8.29 2babA1 LYS 80 HA -0.02 0.18 0.79 -0.75 4.32 4.52 2babA1 LYS 80 HB2 0.01 -0.05 -0.09 -0.04 1.87 1.69 2babA1 LYS 80 HB3 -0.05 0.06 -0.05 -0.04 1.79 1.70 2babA1 LYS 80 HG2 0.01 0.08 -0.31 -0.04 1.46 1.19 2babA1 LYS 80 HG3 -0.01 -0.01 -0.09 -0.04 1.46 1.32 2babA1 LYS 80 HD2 -0.04 -0.05 -0.05 -0.04 1.69 1.51 2babA1 LYS 80 HD3 -0.02 0.16 -0.18 -0.04 1.68 1.59 2babA1 LYS 80 HE2 -0.01 0.13 -0.11 -0.04 2.99 2.96 2babA1 LYS 80 HE3 -0.01 -0.05 -0.06 -0.04 2.99 2.83 2babA1 VAL 81 H -0.25 0.19 0.07 -0.55 8.24 7.70 2babA1 VAL 81 HA -0.83 0.03 0.65 -0.75 4.13 3.22 2babA1 VAL 81 HB -0.59 0.04 0.19 -0.04 2.12 1.72 2babA1 VAL 81 HG13 -0.67 0.01 0.04 -0.04 0.97 0.31 2babA1 VAL 81 HG23 -1.34 -0.01 -0.04 -0.04 0.95 -0.48 2babA1 ASP 82 H -0.31 0.09 0.40 -0.55 8.40 8.03 2babA1 ASP 82 HA -0.10 0.23 0.78 -0.75 4.63 4.80 2babA1 ASP 82 HB2 0.02 0.03 0.15 -0.04 2.71 2.87 2babA1 ASP 82 HB3 -0.02 0.05 -0.30 -0.04 2.70 2.38 2babA1 GLY 83 H -0.23 0.39 0.02 -0.55 8.43 8.06 2babA1 GLY 83 HA2 0.05 0.10 0.37 -0.51 4.01 4.01 2babA1 GLY 83 HA3 -0.05 -0.08 -0.24 -0.51 4.01 3.12 2babA1 PRO 84 HA -0.01 0.02 0.51 -0.51 4.44 4.45 2babA1 PRO 84 HB2 -0.15 0.19 0.06 -0.04 2.28 2.34 2babA1 PRO 84 HB3 -0.02 -0.05 0.19 -0.04 2.02 2.09 2babA1 PRO 84 HG2 -0.82 0.16 0.13 -0.04 2.03 1.46 2babA1 PRO 84 HG3 -0.27 -0.02 0.13 -0.04 2.03 1.83 2babA1 PRO 84 HD2 -0.24 0.06 0.10 -0.04 3.68 3.55 2babA1 PRO 84 HD3 -0.13 0.05 0.15 -0.04 3.65 3.68 2babA1 LYS 85 H -0.01 0.05 0.18 -0.55 8.42 8.09 2babA1 LYS 85 HA -0.03 0.06 0.48 -0.75 4.32 4.07 2babA1 LYS 85 HB2 -0.01 -0.02 0.14 -0.04 1.87 1.94 2babA1 LYS 85 HB3 0.00 -0.04 0.08 -0.04 1.79 1.80 2babA1 LYS 85 HG2 -0.02 0.17 -0.24 -0.04 1.46 1.33 2babA1 LYS 85 HG3 -0.03 0.01 0.11 -0.04 1.46 1.51 2babA1 LYS 85 HD2 -0.01 -0.06 0.02 -0.04 1.69 1.61 2babA1 LYS 85 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.58 2babA1 LYS 85 HE2 -0.02 -0.04 0.04 -0.04 2.99 2.92 2babA1 LYS 85 HE3 -0.02 -0.05 0.03 -0.04 2.99 2.91 2babA1 LEU 86 H -0.03 0.15 0.21 -0.55 8.37 8.15 2babA1 LEU 86 HA 0.04 0.13 0.72 -0.75 4.35 4.49 2babA1 LEU 86 HB2 -0.05 0.02 0.14 -0.04 1.64 1.70 2babA1 LEU 86 HB3 -0.02 -0.02 -0.02 -0.04 1.64 1.53 2babA1 LEU 86 HG -0.02 0.08 -0.06 -0.04 1.64 1.60 2babA1 LEU 86 HD13 -0.05 -0.02 -0.10 -0.04 0.93 0.72 2babA1 LEU 86 HD23 -0.03 0.01 -0.06 -0.04 0.89 0.76 2babA1 ARG 87 H 0.04 0.26 0.28 -0.55 8.46 8.49 2babA1 ARG 87 HA -0.05 0.16 0.72 -0.75 4.34 4.41 2babA1 ARG 87 HB2 0.02 -0.01 0.08 -0.04 1.90 1.95 2babA1 ARG 87 HB3 -0.02 0.01 0.07 -0.04 1.80 1.82 2babA1 ARG 87 HG2 -0.02 0.05 0.02 -0.04 1.67 1.68 2babA1 ARG 87 HG3 0.00 -0.01 -0.66 -0.04 1.67 0.96 2babA1 ARG 87 HD2 0.03 0.02 -0.04 -0.04 3.22 3.19 2babA1 ARG 87 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 2babA1 ARG 88 H -0.08 0.26 0.20 -0.55 8.46 8.28 2babA1 ARG 88 HA -0.09 0.27 1.05 -0.75 4.34 4.82 2babA1 ARG 88 HB2 -0.19 0.05 -0.07 -0.04 1.90 1.65 2babA1 ARG 88 HB3 -0.02 -0.03 -0.22 -0.04 1.80 1.48 2babA1 ARG 88 HG2 -0.19 -0.00 0.02 -0.04 1.67 1.46 2babA1 ARG 88 HG3 -0.23 -0.02 -0.20 -0.04 1.67 1.17 2babA1 ARG 88 HD2 -0.23 -0.00 -0.08 -0.04 3.22 2.87 2babA1 ARG 88 HD3 -0.88 -0.03 -0.13 -0.04 3.22 2.15 2babA1 GLU 89 H -0.18 0.72 0.37 -0.55 8.60 8.96 2babA1 GLU 89 HA -0.08 0.13 0.78 -0.75 4.29 4.37 2babA1 GLU 89 HB2 -0.03 -0.02 0.15 -0.04 2.09 2.15 2babA1 GLU 89 HB3 -0.06 0.00 0.02 -0.04 1.99 1.92 2babA1 GLU 89 HG2 -0.12 0.23 0.02 -0.04 2.34 2.43 2babA1 GLU 89 HG3 -0.09 -0.07 -0.31 -0.04 2.34 1.83 2babA1 PHE 90 H 0.05 0.27 0.28 -0.55 8.34 8.38 2babA1 PHE 90 HA -0.10 0.24 1.15 -0.75 4.62 5.16 2babA1 PHE 90 HB2 -0.64 0.15 0.21 -0.04 3.15 2.83 2babA1 PHE 90 HB3 -0.64 -0.03 0.04 -0.04 3.06 2.39 2babA1 PHE 90 HD2 -0.19 0.01 -0.01 -0.04 7.28 7.06 2babA1 PHE 90 HE2 -0.23 0.01 -0.05 -0.04 7.38 7.07 2babA1 PHE 90 HZ -0.35 0.03 -0.06 -0.04 7.32 6.91 2babA1 LEU 91 H 0.04 0.75 0.41 -0.55 8.37 9.02 2babA1 LEU 91 HA 0.17 0.28 0.91 -0.75 4.35 4.95 2babA1 LEU 91 HB2 -0.20 -0.04 -0.04 -0.04 1.64 1.32 2babA1 LEU 91 HB3 -0.03 0.04 -0.08 -0.04 1.64 1.54 2babA1 LEU 91 HG -0.13 -0.09 -0.18 -0.04 1.64 1.20 2babA1 LEU 91 HD13 -0.23 0.02 -0.09 -0.04 0.93 0.59 2babA1 LEU 91 HD23 0.06 0.07 -0.30 -0.04 0.89 0.68 2babA1 HIS 92 H 0.16 0.63 0.18 -0.55 8.41 8.84 2babA1 HIS 92 HA 0.03 0.04 0.77 -0.75 4.63 4.72 2babA1 HIS 92 HB2 -0.01 0.03 0.12 -0.04 3.26 3.36 2babA1 HIS 92 HB3 -0.05 -0.12 0.13 -0.04 3.20 3.12 2babA1 HIS 92 HD2 -0.19 0.09 -0.12 -0.04 6.97 6.72 2babA1 HIS 92 HE1 -0.57 -0.01 -0.02 -0.04 7.75 7.09 2babA1 GLU 93 H 0.17 0.11 0.13 -0.55 8.60 8.47 2babA1 GLU 93 HA 0.26 0.19 0.30 -0.75 4.29 4.29 2babA1 GLU 93 HB2 0.02 0.10 0.06 -0.04 2.09 2.23 2babA1 GLU 93 HB3 0.08 -0.05 0.02 -0.04 1.99 2.00 2babA1 GLU 93 HG2 0.05 -0.12 0.08 -0.04 2.34 2.31 2babA1 GLU 93 HG3 0.03 0.06 -0.13 -0.04 2.34 2.25 2babA1 ASP 94 H 0.13 -0.06 -0.30 -0.55 8.40 7.62 2babA1 ASP 94 HA 0.08 0.21 0.69 -0.75 4.63 4.86 2babA1 ASP 94 HB2 0.05 0.08 0.13 -0.04 2.71 2.93 2babA1 ASP 94 HB3 0.03 -0.03 0.05 -0.04 2.70 2.72 2babA1 GLY 95 H 0.27 0.55 -0.44 -0.55 8.43 8.26 2babA1 GLY 95 HA2 0.33 0.03 0.20 -0.51 4.01 4.05 2babA1 GLY 95 HA3 0.26 0.33 0.45 -0.51 4.01 4.54 2babA1 GLU 96 H 0.16 -0.10 -0.32 -0.55 8.60 7.80 2babA1 GLU 96 HA 0.11 0.16 0.51 -0.75 4.29 4.32 2babA1 GLU 96 HB2 0.17 -0.15 0.02 -0.04 2.09 2.09 2babA1 GLU 96 HB3 0.13 0.09 0.00 -0.04 1.99 2.16 2babA1 GLU 96 HG2 0.08 0.05 -0.11 -0.04 2.34 2.32 2babA1 GLU 96 HG3 0.05 -0.05 -0.02 -0.04 2.34 2.28 2babA1 ILE 97 H 0.12 0.13 0.22 -0.55 8.25 8.17 2babA1 ILE 97 HA 0.15 0.27 0.73 -0.75 4.18 4.57 2babA1 ILE 97 HB 0.09 -0.06 0.18 -0.04 1.89 2.05 2babA1 ILE 97 HG12 0.07 0.02 0.01 -0.04 1.49 1.54 2babA1 ILE 97 HG13 0.09 0.08 0.07 -0.04 1.21 1.41 2babA1 ILE 97 HG23 0.06 -0.01 -0.05 -0.04 0.93 0.88 2babA1 ILE 97 HD13 0.06 -0.00 0.04 -0.04 0.88 0.94 2babA1 TYR 98 H 0.20 0.72 0.40 -0.55 8.29 9.07 2babA1 TYR 98 HA 0.04 0.15 0.65 -0.75 4.56 4.65 2babA1 TYR 98 HB2 0.05 -0.09 0.07 -0.04 3.06 3.05 2babA1 TYR 98 HB3 0.09 0.06 -0.19 -0.04 2.98 2.90 2babA1 TYR 98 HD2 -0.14 0.06 -0.17 -0.04 7.15 6.86 2babA1 TYR 98 HE2 -0.17 0.07 -0.31 -0.04 6.85 6.40 2babA1 VAL 99 H 0.08 0.17 0.01 -0.55 8.24 7.95 2babA1 VAL 99 HA -0.17 0.24 0.95 -0.75 4.13 4.40 2babA1 VAL 99 HB -0.01 -0.01 0.16 -0.04 2.12 2.23 2babA1 VAL 99 HG13 -0.06 -0.03 0.01 -0.04 0.97 0.86 2babA1 VAL 99 HG23 0.00 0.04 -0.17 -0.04 0.95 0.77 2babA1 PRO 100 HA -0.06 0.03 0.36 -0.51 4.44 4.26 2babA1 PRO 100 HB2 -0.32 0.07 -0.03 -0.04 2.28 1.96 2babA1 PRO 100 HB3 -0.21 0.01 0.06 -0.04 2.02 1.84 2babA1 PRO 100 HG2 -1.02 0.06 0.06 -0.04 2.03 1.10 2babA1 PRO 100 HG3 -1.30 0.08 0.02 -0.04 2.03 0.79 2babA1 PRO 100 HD2 -0.57 0.20 0.19 -0.04 3.68 3.46 2babA1 PRO 100 HD3 -1.17 0.14 -0.22 -0.04 3.65 2.36 2babA1 GLU 101 H -0.26 0.16 -0.18 -0.55 8.60 7.78 2babA1 GLU 101 HA -0.12 0.05 0.40 -0.75 4.29 3.87 2babA1 GLU 101 HB2 -0.09 0.02 -0.09 -0.04 2.09 1.88 2babA1 GLU 101 HB3 -0.09 0.04 0.03 -0.04 1.99 1.93 2babA1 GLU 101 HG2 -0.12 0.09 0.02 -0.04 2.34 2.29 2babA1 GLU 101 HG3 -0.21 -0.05 0.03 -0.04 2.34 2.08 2babA1 LYS 102 H -0.07 0.35 -0.39 -0.55 8.42 7.75 2babA1 LYS 102 HA -0.03 0.19 0.72 -0.75 4.32 4.44 2babA1 LYS 102 HB2 -0.02 0.05 0.09 -0.04 1.87 1.95 2babA1 LYS 102 HB3 -0.01 -0.02 0.13 -0.04 1.79 1.85 2babA1 LYS 102 HG2 -0.02 0.04 -0.03 -0.04 1.46 1.41 2babA1 LYS 102 HG3 -0.04 -0.07 -0.17 -0.04 1.46 1.14 2babA1 LYS 102 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 2babA1 LYS 102 HD3 -0.01 0.00 0.01 -0.04 1.68 1.64 2babA1 LYS 102 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.93 2babA1 LYS 102 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 2babA1 ASP 103 H -0.02 0.36 -0.20 -0.55 8.40 7.99 2babA1 ASP 103 HA 0.02 0.12 0.58 -0.75 4.63 4.60 2babA1 ASP 103 HB2 0.03 0.06 0.18 -0.04 2.71 2.94 2babA1 ASP 103 HB3 0.00 0.01 0.25 -0.04 2.70 2.92 2babA1 PRO 104 HA -0.00 0.15 0.41 -0.51 4.44 4.49 2babA1 PRO 104 HB2 0.00 0.02 0.08 -0.04 2.28 2.34 2babA1 PRO 104 HB3 0.00 0.08 0.13 -0.04 2.02 2.20 2babA1 PRO 104 HG2 0.01 -0.02 0.04 -0.04 2.03 2.01 2babA1 PRO 104 HG3 0.01 0.07 0.10 -0.04 2.03 2.17 2babA1 PRO 104 HD2 0.02 -0.03 0.27 -0.04 3.68 3.90 2babA1 PRO 104 HD3 0.01 0.38 0.37 -0.04 3.65 4.37 2babA1 VAL 105 H 0.01 -0.08 -0.34 -0.55 8.24 7.28 2babA1 VAL 105 HA 0.00 0.27 0.92 -0.75 4.13 4.57 2babA1 VAL 105 HB 0.01 -0.10 0.11 -0.04 2.12 2.09 2babA1 VAL 105 HG13 0.01 0.01 -0.09 -0.04 0.97 0.86 2babA1 VAL 105 HG23 0.01 0.02 -0.09 -0.04 0.95 0.85 2babA1 ARG 106 H 0.01 0.05 0.06 -0.55 8.46 8.02 2babA1 ARG 106 HA 0.01 0.08 0.45 -0.75 4.34 4.13 2babA1 ARG 106 HB2 0.02 0.01 0.11 -0.04 1.90 2.00 2babA1 ARG 106 HB3 0.02 0.03 0.11 -0.04 1.80 1.92 2babA1 ARG 106 HG2 0.03 0.02 0.00 -0.04 1.67 1.68 2babA1 ARG 106 HG3 0.01 0.02 -0.13 -0.04 1.67 1.54 2babA1 ARG 106 HD2 0.02 -0.06 0.12 -0.04 3.22 3.25 2babA1 ARG 106 HD3 0.02 0.02 0.03 -0.04 3.22 3.25 2babA1 GLY 107 H -0.00 0.28 -0.12 -0.55 8.43 8.04 2babA1 GLY 107 HA2 -0.02 -0.03 0.31 -0.51 4.01 3.75 2babA1 GLY 107 HA3 -0.02 0.30 0.30 -0.51 4.01 4.08 2babA1 PRO 108 HA -0.00 0.03 0.44 -0.51 4.44 4.40 2babA1 PRO 108 HB2 -0.00 0.07 -0.05 -0.04 2.28 2.26 2babA1 PRO 108 HB3 -0.00 0.01 0.03 -0.04 2.02 2.02 2babA1 PRO 108 HG2 -0.00 0.21 -0.05 -0.04 2.03 2.14 2babA1 PRO 108 HG3 -0.00 0.03 -0.01 -0.04 2.03 2.01 2babA1 PRO 108 HD2 -0.00 0.05 -0.63 -0.04 3.68 3.06 2babA1 PRO 108 HD3 -0.01 0.27 -0.00 -0.04 3.65 3.87 2babA1 GLN 109 H 0.00 0.37 -0.32 -0.55 8.47 7.97 2babA1 GLN 109 HA 0.00 0.04 0.40 -0.75 4.36 4.04 2babA1 GLN 109 HB2 0.01 0.11 0.18 -0.04 2.15 2.41 2babA1 GLN 109 HB3 0.00 -0.10 0.01 -0.04 2.02 1.89 2babA1 GLN 109 HG2 -0.00 -0.04 0.03 -0.04 2.40 2.35 2babA1 GLN 109 HG3 0.00 0.23 0.09 -0.04 2.39 2.67 2babA1 GLN 109 HE21 0.00 -0.04 -0.05 -0.04 6.97 6.84 2babA1 GLN 109 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.65 2babA1 VAL 110 H 0.01 0.66 -0.08 -0.55 8.24 8.28 2babA1 VAL 110 HA 0.03 -0.09 0.24 -0.75 4.13 3.56 2babA1 VAL 110 HB 0.00 0.19 0.16 -0.04 2.12 2.43 2babA1 VAL 110 HG13 0.04 -0.01 -0.16 -0.04 0.97 0.80 2babA1 VAL 110 HG23 0.02 0.06 0.05 -0.04 0.95 1.04 2babA1 MET 111 H 0.01 0.67 -0.00 -0.55 8.47 8.60 2babA1 MET 111 HA 0.05 -0.02 0.33 -0.75 4.52 4.13 2babA1 MET 111 HB2 0.01 0.08 0.09 -0.04 2.15 2.29 2babA1 MET 111 HB3 0.02 -0.03 0.04 -0.04 2.03 2.03 2babA1 MET 111 HG2 -0.01 0.18 0.05 -0.04 2.63 2.81 2babA1 MET 111 HG3 -0.01 0.02 -0.01 -0.04 2.56 2.52 2babA1 MET 111 HE3 -0.02 0.00 -0.02 -0.04 2.10 2.03 2babA1 ALA 112 H 0.02 0.66 -0.20 -0.55 8.40 8.33 2babA1 ALA 112 HA 0.02 0.03 0.62 -0.75 4.34 4.25 2babA1 ALA 112 HB3 0.00 0.02 0.10 -0.04 1.41 1.50 2babA1 ALA 113 H 0.02 0.54 -0.11 -0.55 8.40 8.30 2babA1 ALA 113 HA -0.02 0.08 0.56 -0.75 4.34 4.20 2babA1 ALA 113 HB3 -0.02 0.03 0.10 -0.04 1.41 1.48 2babA1 VAL 114 H 0.09 0.53 -0.15 -0.55 8.24 8.16 2babA1 VAL 114 HA 0.28 -0.01 0.47 -0.75 4.13 4.11 2babA1 VAL 114 HB 0.15 0.17 0.14 -0.04 2.12 2.53 2babA1 VAL 114 HG13 0.27 -0.01 -0.14 -0.04 0.97 1.06 2babA1 VAL 114 HG23 0.24 0.06 -0.02 -0.04 0.95 1.19 2babA1 GLN 115 H 0.11 0.57 -0.13 -0.55 8.47 8.46 2babA1 GLN 115 HA 0.11 -0.00 0.47 -0.75 4.36 4.19 2babA1 GLN 115 HB2 0.06 0.01 0.15 -0.04 2.15 2.33 2babA1 GLN 115 HB3 0.03 0.19 0.25 -0.04 2.02 2.46 2babA1 GLN 115 HG2 0.01 -0.01 0.00 -0.04 2.40 2.36 2babA1 GLN 115 HG3 -0.00 0.00 -0.26 -0.04 2.39 2.09 2babA1 GLN 115 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.87 2babA1 GLN 115 HE22 -0.03 0.00 -0.08 -0.04 7.69 7.55 2babA1 LYS 116 H 0.02 0.49 -0.21 -0.55 8.42 8.17 2babA1 LYS 116 HA -0.04 0.01 0.37 -0.75 4.32 3.91 2babA1 LYS 116 HB2 -0.03 0.05 0.14 -0.04 1.87 1.99 2babA1 LYS 116 HB3 -0.04 0.07 0.20 -0.04 1.79 1.98 2babA1 LYS 116 HG2 -0.09 -0.01 -0.16 -0.04 1.46 1.16 2babA1 LYS 116 HG3 -0.06 -0.07 0.05 -0.04 1.46 1.34 2babA1 LYS 116 HD2 -0.05 -0.05 0.02 -0.04 1.69 1.57 2babA1 LYS 116 HD3 -0.07 0.06 -0.01 -0.04 1.68 1.61 2babA1 LYS 116 HE2 -0.10 0.04 0.03 -0.04 2.99 2.92 2babA1 LYS 116 HE3 -0.07 -0.09 0.01 -0.04 2.99 2.81 2babA1 LEU 117 H -0.00 0.70 -0.04 -0.55 8.37 8.47 2babA1 LEU 117 HA -0.09 0.00 0.44 -0.75 4.35 3.95 2babA1 LEU 117 HB2 -0.16 0.02 0.12 -0.04 1.64 1.58 2babA1 LEU 117 HB3 0.03 0.10 0.17 -0.04 1.64 1.90 2babA1 LEU 117 HG -0.11 -0.01 -0.23 -0.04 1.64 1.25 2babA1 LEU 117 HD13 -0.11 -0.03 -0.02 -0.04 0.93 0.73 2babA1 LEU 117 HD23 -0.87 -0.01 -0.08 -0.04 0.89 -0.10 2babA1 GLY 118 H 0.10 0.66 -0.18 -0.55 8.43 8.46 2babA1 GLY 118 HA2 -0.33 -0.07 0.36 -0.51 4.01 3.47 2babA1 GLY 118 HA3 -0.58 0.11 0.30 -0.51 4.01 3.33 2babA1 GLN 119 H -0.11 0.44 -0.31 -0.55 8.47 7.95 2babA1 GLN 119 HA -0.12 0.03 0.45 -0.75 4.36 3.98 2babA1 GLN 119 HB2 -0.08 0.17 0.16 -0.04 2.15 2.36 2babA1 GLN 119 HB3 -0.08 -0.05 0.03 -0.04 2.02 1.88 2babA1 GLN 119 HG2 -0.08 0.17 0.06 -0.04 2.40 2.50 2babA1 GLN 119 HG3 -0.06 -0.02 0.02 -0.04 2.39 2.28 2babA1 GLN 119 HE21 -0.10 -0.01 -0.06 -0.04 6.97 6.75 2babA1 GLN 119 HE22 -0.15 0.02 -0.10 -0.04 7.69 7.42 2babA1 LEU 120 H -0.08 0.48 -0.05 -0.55 8.37 8.19 2babA1 LEU 120 HA -0.12 -0.06 0.55 -0.75 4.35 3.97 2babA1 LEU 120 HB2 -0.01 0.15 0.20 -0.04 1.64 1.93 2babA1 LEU 120 HB3 0.09 -0.06 -0.00 -0.04 1.64 1.62 2babA1 LEU 120 HG -0.10 0.09 0.08 -0.04 1.64 1.67 2babA1 LEU 120 HD13 -0.12 0.00 -0.02 -0.04 0.93 0.75 2babA1 LEU 120 HD23 -0.18 -0.02 0.04 -0.04 0.89 0.69 2babA1 LEU 121 H -0.05 0.69 -0.14 -0.55 8.37 8.32 2babA1 LEU 121 HA -0.04 -0.01 0.36 -0.75 4.35 3.91 2babA1 LEU 121 HB2 -0.09 0.15 0.09 -0.04 1.64 1.75 2babA1 LEU 121 HB3 -0.30 -0.09 -0.02 -0.04 1.64 1.19 2babA1 LEU 121 HG -0.12 0.21 -0.03 -0.04 1.64 1.65 2babA1 LEU 121 HD13 0.02 -0.03 -0.07 -0.04 0.93 0.80 2babA1 LEU 121 HD23 -0.75 -0.02 -0.07 -0.04 0.89 0.01 2babA1 ALA 122 H -0.06 0.40 -0.29 -0.55 8.40 7.90 2babA1 ALA 122 HA 0.05 0.00 0.43 -0.75 4.34 4.06 2babA1 ALA 122 HB3 -0.06 0.00 0.10 -0.04 1.41 1.41 2babA1 THR 123 H -0.05 0.23 -0.41 -0.55 8.28 7.50 2babA1 THR 123 HA -0.03 0.17 0.86 -0.75 4.39 4.64 2babA1 THR 123 HB -0.06 -0.02 0.09 -0.04 4.32 4.28 2babA1 THR 123 HG23 -0.05 -0.00 -0.09 -0.04 1.22 1.04 2babA1 LYS 124 H -0.17 0.13 0.22 -0.55 8.42 8.04 2babA1 LYS 124 HA -0.18 0.03 0.27 -0.75 4.32 3.68 2babA1 LYS 124 HB2 -0.34 -0.03 0.18 -0.04 1.87 1.64 2babA1 LYS 124 HB3 -0.76 0.07 0.16 -0.04 1.79 1.21 2babA1 LYS 124 HG2 -1.03 -0.01 -0.13 -0.04 1.46 0.25 2babA1 LYS 124 HG3 -0.35 -0.01 0.07 -0.04 1.46 1.13 2babA1 LYS 124 HD2 -0.41 0.01 0.03 -0.04 1.69 1.28 2babA1 LYS 124 HD3 -1.15 -0.01 -0.04 -0.04 1.68 0.44 2babA1 LYS 124 HE2 -0.40 -0.06 -0.02 -0.04 2.99 2.48 2babA1 LYS 124 HE3 -0.19 0.01 0.01 -0.04 2.99 2.78 2babA1 TYR 125 H -0.05 0.46 -0.23 -0.55 8.29 7.92 2babA1 TYR 125 HA 0.03 0.16 0.80 -0.75 4.56 4.80 2babA1 TYR 125 HB2 -0.11 0.03 0.01 -0.04 3.06 2.95 2babA1 TYR 125 HB3 -0.02 -0.08 0.13 -0.04 2.98 2.97 2babA1 TYR 125 HD2 -0.14 0.00 -0.21 -0.04 7.15 6.76 2babA1 TYR 125 HE2 -0.65 -0.05 -0.08 -0.04 6.85 6.02 2babA1 GLN 126 H 0.08 0.41 -0.31 -0.55 8.47 8.10 2babA1 GLN 126 HA 0.17 0.00 0.41 -0.75 4.36 4.19 2babA1 GLN 126 HB2 0.05 0.02 0.06 -0.04 2.15 2.24 2babA1 GLN 126 HB3 0.05 -0.08 0.01 -0.04 2.02 1.96 2babA1 GLN 126 HG2 0.06 -0.05 0.05 -0.04 2.40 2.41 2babA1 GLN 126 HG3 0.04 0.16 -0.13 -0.04 2.39 2.42 2babA1 GLN 126 HE21 0.01 -0.05 0.03 -0.04 6.97 6.92 2babA1 GLN 126 HE22 0.02 -0.06 0.01 -0.04 7.69 7.63 2babA1 GLY 127 H 0.03 0.07 0.18 -0.55 8.43 8.17 2babA1 GLY 127 HA2 -0.03 -0.03 0.35 -0.51 4.01 3.79 2babA1 GLY 127 HA3 0.03 0.23 0.73 -0.51 4.01 4.49 2babA1 TYR 128 H 0.25 0.42 -0.01 -0.55 8.29 8.41 2babA1 TYR 128 HA -0.06 0.04 0.20 -0.75 4.56 3.99 2babA1 TYR 128 HB2 -0.13 -0.08 0.02 -0.04 3.06 2.83 2babA1 TYR 128 HB3 0.00 0.26 0.16 -0.04 2.98 3.36 2babA1 TYR 128 HD2 -0.04 0.12 -0.19 -0.04 7.15 7.00 2babA1 TYR 128 HE2 0.02 0.11 -0.03 -0.04 6.85 6.91 2babA1 ASP 129 H -0.74 -0.05 -0.33 -0.55 8.40 6.73 2babA1 ASP 129 HA -0.41 0.22 0.41 -0.75 4.63 4.10 2babA1 ASP 129 HB2 -0.35 -0.02 0.14 -0.04 2.71 2.44 2babA1 ASP 129 HB3 -1.22 -0.02 0.04 -0.04 2.70 1.46 2babA1 ALA 130 H -0.22 0.37 -0.39 -0.55 8.40 7.62 2babA1 ALA 130 HA -0.15 -0.09 0.47 -0.75 4.34 3.81 2babA1 ALA 130 HB3 -0.18 0.02 0.04 -0.04 1.41 1.25 2babA1 ASN 131 H -0.22 0.01 0.18 -0.55 8.53 7.95 2babA1 ASN 131 HA -0.20 0.05 0.62 -0.75 4.76 4.47 2babA1 ASN 131 HB2 -0.73 -0.03 0.13 -0.04 2.88 2.21 2babA1 ASN 131 HB3 -0.47 0.00 0.08 -0.04 2.79 2.35 2babA1 ASN 131 HD21 0.05 0.15 0.14 -0.04 7.03 7.33 2babA1 ASN 131 HD22 -0.12 0.01 0.09 -0.04 7.74 7.68 2babA1 GLY 132 H -0.11 0.00 0.16 -0.55 8.43 7.94 2babA1 GLY 132 HA2 0.05 0.19 0.49 -0.51 4.01 4.23 2babA1 GLY 132 HA3 0.06 0.02 0.54 -0.51 4.01 4.12 2babA1 HIS 133 H 0.11 0.14 0.16 -0.55 8.41 8.27 2babA1 HIS 133 HA -0.19 0.33 0.77 -0.75 4.63 4.79 2babA1 HIS 133 HB2 -0.75 -0.03 -0.02 -0.04 3.26 2.42 2babA1 HIS 133 HB3 -0.43 -0.06 0.08 -0.04 3.20 2.74 2babA1 HIS 133 HD2 -0.24 0.15 -0.26 -0.04 6.97 6.58 2babA1 HIS 133 HE1 -0.45 -0.10 -0.19 -0.04 7.75 6.96 2babA1 TYR 134 H -0.28 0.09 -0.01 -0.55 8.29 7.53 2babA1 TYR 134 HA 0.15 0.09 0.36 -0.75 4.56 4.41 2babA1 TYR 134 HB2 0.11 0.06 0.02 -0.04 3.06 3.21 2babA1 TYR 134 HB3 0.20 -0.01 0.07 -0.04 2.98 3.19 2babA1 TYR 134 HD2 0.17 -0.02 -0.11 -0.04 7.15 7.15 2babA1 TYR 134 HE2 -0.03 -0.03 -0.05 -0.04 6.85 6.70 2babA1 ASN 135 H -0.38 0.11 -0.25 -0.55 8.53 7.47 2babA1 ASN 135 HA 0.07 0.10 0.76 -0.75 4.76 4.94 2babA1 ASN 135 HB2 -0.13 0.04 0.01 -0.04 2.88 2.76 2babA1 ASN 135 HB3 -0.01 0.04 -0.04 -0.04 2.79 2.74 2babA1 ASN 135 HD21 0.17 0.00 -0.06 -0.04 7.03 7.10 2babA1 ASN 135 HD22 0.10 0.04 -0.01 -0.04 7.74 7.83 2babA1 LYS 136 H 0.07 0.12 -0.05 -0.55 8.42 8.01 2babA1 LYS 136 HA 0.10 0.04 0.19 -0.75 4.32 3.90 2babA1 LYS 136 HB2 0.08 0.00 0.07 -0.04 1.87 1.99 2babA1 LYS 136 HB3 0.06 -0.04 0.06 -0.04 1.79 1.83 2babA1 LYS 136 HG2 0.08 0.10 -0.17 -0.04 1.46 1.43 2babA1 LYS 136 HG3 0.13 -0.04 0.01 -0.04 1.46 1.53 2babA1 LYS 136 HD2 0.10 -0.02 -0.00 -0.04 1.69 1.73 2babA1 LYS 136 HD3 0.08 -0.01 0.00 -0.04 1.68 1.71 2babA1 LYS 136 HE2 0.04 -0.02 -0.03 -0.04 2.99 2.95 2babA1 LYS 136 HE3 0.05 -0.00 -0.04 -0.04 2.99 2.96 2babA1 VAL 137 H 0.14 0.05 0.12 -0.55 8.24 8.00 2babA1 VAL 137 HA 0.08 0.16 0.48 -0.75 4.13 4.09 2babA1 VAL 137 HB 0.04 -0.09 0.05 -0.04 2.12 2.08 2babA1 VAL 137 HG13 -0.00 0.05 0.01 -0.04 0.97 0.99 2babA1 VAL 137 HG23 0.08 0.01 -0.16 -0.04 0.95 0.84 2babA1 HIS 138 H 0.22 0.17 0.08 -0.55 8.41 8.33 2babA1 HIS 138 HA 0.10 0.08 0.45 -0.75 4.63 4.51 2babA1 HIS 138 HB2 0.25 0.19 0.15 -0.04 3.26 3.80 2babA1 HIS 138 HB3 0.20 -0.13 0.06 -0.04 3.20 3.28 2babA1 HIS 138 HD2 0.09 0.20 0.08 -0.04 6.97 7.29 2babA1 HIS 138 HE1 0.13 0.03 0.01 -0.04 7.75 7.88 2babA1 GLU 139 H -0.22 0.17 0.17 -0.55 8.60 8.17 2babA1 GLU 139 HA 0.09 0.14 0.39 -0.75 4.29 4.16 2babA1 GLU 139 HB2 0.06 0.02 0.05 -0.04 2.09 2.18 2babA1 GLU 139 HB3 -0.01 0.08 0.14 -0.04 1.99 2.16 2babA1 GLU 139 HG2 -0.18 -0.05 0.11 -0.04 2.34 2.18 2babA1 GLU 139 HG3 0.16 0.00 -0.13 -0.04 2.34 2.33 2babA1 ASP 140 H 0.84 0.11 -0.24 -0.55 8.40 8.56 2babA1 ASP 140 HA 0.16 0.08 0.41 -0.75 4.63 4.52 2babA1 ASP 140 HB2 0.17 0.00 -0.04 -0.04 2.71 2.80 2babA1 ASP 140 HB3 0.20 0.03 -0.04 -0.04 2.70 2.85 2babA1 LEU 141 H 0.06 0.33 -0.42 -0.55 8.37 7.80 2babA1 LEU 141 HA -0.50 0.02 0.35 -0.75 4.35 3.47 2babA1 LEU 141 HB2 -0.12 0.25 -0.04 -0.04 1.64 1.70 2babA1 LEU 141 HB3 -0.32 -0.07 -0.04 -0.04 1.64 1.18 2babA1 LEU 141 HG -0.47 -0.10 -0.08 -0.04 1.64 0.95 2babA1 LEU 141 HD13 -0.03 0.01 0.02 -0.04 0.93 0.88 2babA1 LEU 141 HD23 -0.95 0.00 -0.14 -0.04 0.89 -0.23 2babA1 MET 142 H -0.04 0.42 -0.51 -0.55 8.47 7.80 2babA1 MET 142 HA -0.45 0.01 0.56 -0.75 4.52 3.89 2babA1 MET 142 HB2 0.04 0.13 0.05 -0.04 2.15 2.33 2babA1 MET 142 HB3 0.06 -0.07 0.05 -0.04 2.03 2.02 2babA1 MET 142 HG2 0.00 -0.05 -0.12 -0.04 2.63 2.42 2babA1 MET 142 HG3 0.04 0.09 -0.05 -0.04 2.56 2.60 2babA1 MET 142 HE3 0.20 0.00 -0.10 -0.04 2.10 2.17 2babA1 LEU 143 H -0.02 0.33 -0.29 -0.55 8.37 7.84 2babA1 LEU 143 HA 0.03 0.08 0.57 -0.75 4.35 4.28 2babA1 LEU 143 HB2 0.06 0.07 0.00 -0.04 1.64 1.73 2babA1 LEU 143 HB3 0.04 -0.04 0.05 -0.04 1.64 1.65 2babA1 LEU 143 HG 0.06 0.05 0.04 -0.04 1.64 1.75 2babA1 LEU 143 HD13 0.05 -0.00 -0.05 -0.04 0.93 0.88 2babA1 LEU 143 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.86 2babA1 PRO 144 HA 0.11 0.17 -0.07 -0.51 4.44 4.13 2babA1 PRO 144 HB2 0.10 -0.16 -0.10 -0.04 2.28 2.07 2babA1 PRO 144 HB3 0.14 -0.03 -0.53 -0.04 2.02 1.55 2babA1 PRO 144 HG2 0.08 0.09 0.12 -0.04 2.03 2.28 2babA1 PRO 144 HG3 0.10 0.10 0.11 -0.04 2.03 2.29 2babA1 PRO 144 HD2 0.05 0.06 0.19 -0.04 3.68 3.94 2babA1 PRO 144 HD3 0.06 0.14 0.23 -0.04 3.65 4.03 2babA1 PHE 145 H 0.20 0.52 0.13 -0.55 8.34 8.63 2babA1 PHE 145 HA -0.19 0.04 0.28 -0.75 4.62 4.00 2babA1 PHE 145 HB2 -0.31 0.16 0.08 -0.04 3.15 3.04 2babA1 PHE 145 HB3 -0.39 -0.10 0.13 -0.04 3.06 2.65 2babA1 PHE 145 HD2 -1.42 -0.04 -0.03 -0.04 7.28 5.75 2babA1 PHE 145 HE2 -0.78 0.01 -0.11 -0.04 7.38 6.46 2babA1 PHE 145 HZ -1.47 0.05 -0.12 -0.04 7.32 5.73 2babA1 ASP 146 H 0.13 0.57 -0.05 -0.55 8.40 8.50 2babA1 ASP 146 HA -0.18 0.03 0.41 -0.75 4.63 4.13 2babA1 ASP 146 HB2 0.11 0.10 -0.06 -0.04 2.71 2.83 2babA1 ASP 146 HB3 0.04 0.02 -0.07 -0.04 2.70 2.65 2babA1 GLU 147 H 0.01 0.23 -0.33 -0.55 8.60 7.96 2babA1 GLU 147 HA -0.04 0.03 0.42 -0.75 4.29 3.94 2babA1 GLU 147 HB2 0.03 0.13 0.08 -0.04 2.09 2.28 2babA1 GLU 147 HB3 0.00 0.01 0.00 -0.04 1.99 1.96 2babA1 GLU 147 HG2 0.01 -0.00 0.02 -0.04 2.34 2.33 2babA1 GLU 147 HG3 0.04 -0.05 0.01 -0.04 2.34 2.30 2babA1 PHE 148 H 0.02 0.59 -0.18 -0.55 8.34 8.22 2babA1 PHE 148 HA -0.18 0.04 0.38 -0.75 4.62 4.11 2babA1 PHE 148 HB2 -0.20 0.14 -0.01 -0.04 3.15 3.04 2babA1 PHE 148 HB3 -0.34 0.05 0.07 -0.04 3.06 2.79 2babA1 PHE 148 HD2 -0.56 0.05 -0.26 -0.04 7.28 6.47 2babA1 PHE 148 HE2 -0.98 -0.03 -0.17 -0.04 7.38 6.17 2babA1 PHE 148 HZ -0.65 0.01 -0.14 -0.04 7.32 6.50 2babA1 LEU 149 H -0.36 0.64 -0.18 -0.55 8.37 7.93 2babA1 LEU 149 HA -0.62 0.05 0.31 -0.75 4.35 3.34 2babA1 LEU 149 HB2 -0.39 0.10 0.09 -0.04 1.64 1.40 2babA1 LEU 149 HB3 -0.35 -0.16 -0.40 -0.04 1.64 0.68 2babA1 LEU 149 HG -1.37 0.17 -0.07 -0.04 1.64 0.33 2babA1 LEU 149 HD13 -0.53 -0.02 -0.10 -0.04 0.93 0.24 2babA1 LEU 149 HD23 -0.65 0.03 -0.12 -0.04 0.89 0.10 2babA1 ALA 150 H -0.20 0.64 -0.13 -0.55 8.40 8.16 2babA1 ALA 150 HA -0.14 -0.11 0.35 -0.75 4.34 3.69 2babA1 ALA 150 HB3 -0.08 0.02 0.10 -0.04 1.41 1.42 2babA1 LEU 151 H -0.20 0.59 -0.22 -0.55 8.37 7.99 2babA1 LEU 151 HA -0.10 0.01 0.42 -0.75 4.35 3.92 2babA1 LEU 151 HB2 -0.11 0.05 0.12 -0.04 1.64 1.66 2babA1 LEU 151 HB3 -0.25 0.15 0.08 -0.04 1.64 1.59 2babA1 LEU 151 HG -0.09 0.00 -0.05 -0.04 1.64 1.46 2babA1 LEU 151 HD13 -0.03 -0.01 0.04 -0.04 0.93 0.89 2babA1 LEU 151 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.80 2babA1 ASN 152 H -0.33 0.30 -0.43 -0.55 8.53 7.52 2babA1 ASN 152 HA -0.17 0.16 0.74 -0.75 4.76 4.73 2babA1 ASN 152 HB2 -0.47 0.05 0.07 -0.04 2.88 2.49 2babA1 ASN 152 HB3 -0.25 -0.05 0.10 -0.04 2.79 2.55 2babA1 ASN 152 HD21 -0.42 -0.09 -0.08 -0.04 7.03 6.40 2babA1 ASN 152 HD22 -1.12 0.33 -0.00 -0.04 7.74 6.90 2babA1 GLY 153 H -0.16 0.38 -0.27 -0.55 8.43 7.83 2babA1 GLY 153 HA2 -0.11 -0.02 0.34 -0.51 4.01 3.71 2babA1 GLY 153 HA3 -0.10 0.06 0.43 -0.51 4.01 3.89 2babA1 CYS 154 H -0.22 0.62 -0.14 -0.55 8.50 8.22 2babA1 CYS 154 HA -0.11 0.19 0.80 -0.75 4.58 4.71 2babA1 CYS 154 HB2 -0.31 0.04 0.01 -0.04 2.97 2.67 2babA1 CYS 154 HB3 -0.21 -0.09 0.14 -0.04 2.97 2.77 2babA1 GLU 155 H -0.12 0.23 -0.28 -0.55 8.60 7.88 2babA1 GLU 155 HA -0.15 0.04 0.19 -0.75 4.29 3.61 2babA1 GLU 155 HB2 -0.05 0.03 0.01 -0.04 2.09 2.04 2babA1 GLU 155 HB3 -0.04 0.01 -0.06 -0.04 1.99 1.87 2babA1 GLU 155 HG2 -0.05 0.04 -0.01 -0.04 2.34 2.27 2babA1 GLU 155 HG3 -0.11 -0.03 -0.10 -0.04 2.34 2.06 2babA1 ALA 156 H -0.04 0.18 -0.28 -0.55 8.40 7.71 2babA1 ALA 156 HA 0.02 0.05 0.27 -0.75 4.34 3.93 2babA1 ALA 156 HB3 0.01 0.05 -0.08 -0.04 1.41 1.34 2babA1 ALA 157 H -0.03 0.46 -0.37 -0.55 8.40 7.91 2babA1 ALA 157 HA 0.15 0.07 0.40 -0.75 4.34 4.20 2babA1 ALA 157 HB3 -0.01 0.03 -0.08 -0.04 1.41 1.31 2babA1 ARG 158 H 0.03 0.54 -0.34 -0.55 8.46 8.14 2babA1 ARG 158 HA 0.34 0.00 0.39 -0.75 4.34 4.32 2babA1 ARG 158 HB2 0.42 -0.10 0.05 -0.04 1.90 2.24 2babA1 ARG 158 HB3 0.05 0.12 0.11 -0.04 1.80 2.04 2babA1 ARG 158 HG2 0.12 0.04 -0.02 -0.04 1.67 1.77 2babA1 ARG 158 HG3 0.22 -0.05 -0.30 -0.04 1.67 1.50 2babA1 ARG 158 HD2 0.08 0.07 -0.00 -0.04 3.22 3.33 2babA1 ARG 158 HD3 0.12 -0.02 -0.07 -0.04 3.22 3.21 2babA1 ASP 159 H 0.13 0.50 -0.26 -0.55 8.40 8.22 2babA1 ASP 159 HA 0.13 0.02 0.37 -0.75 4.63 4.39 2babA1 ASP 159 HB2 0.06 0.10 0.08 -0.04 2.71 2.90 2babA1 ASP 159 HB3 0.02 -0.01 -0.04 -0.04 2.70 2.63 2babA1 LEU 160 H 0.18 0.27 -0.24 -0.55 8.37 8.03 2babA1 LEU 160 HA -0.02 0.12 0.65 -0.75 4.35 4.35 2babA1 LEU 160 HB2 0.03 -0.05 0.02 -0.04 1.64 1.60 2babA1 LEU 160 HB3 0.16 0.08 0.06 -0.04 1.64 1.90 2babA1 LEU 160 HG -0.30 0.01 -0.13 -0.04 1.64 1.18 2babA1 LEU 160 HD13 -0.11 0.00 -0.00 -0.04 0.93 0.77 2babA1 LEU 160 HD23 -0.34 -0.00 -0.09 -0.04 0.89 0.42 2babA1 TRP 161 H 0.51 0.40 0.00 -0.55 7.97 8.33 2babA1 TRP 161 HA -0.10 0.11 0.47 -0.75 4.62 4.35 2babA1 TRP 161 HB2 0.11 0.04 0.04 -0.04 3.23 3.38 2babA1 TRP 161 HB3 -0.05 -0.05 -0.10 -0.04 3.23 2.99 2babA1 TRP 161 HD1 -0.48 -0.04 -0.05 -0.04 7.22 6.61 2babA1 TRP 161 HE1 -0.25 0.52 0.02 -0.04 10.20 10.44 2babA1 TRP 161 HE3 0.00 0.17 -0.00 -0.04 7.59 7.72 2babA1 TRP 161 HZ2 -0.04 0.01 -0.17 -0.04 7.44 7.19 2babA1 TRP 161 HZ3 -0.02 -0.04 -0.02 -0.04 7.13 7.01 2babA1 TRP 161 HH2 -0.00 -0.01 -0.06 -0.04 7.19 7.07 2babA1 ILE 162 H 0.32 0.49 -0.29 -0.55 8.25 8.23 2babA1 ILE 162 HA 0.08 -0.05 0.24 -0.75 4.18 3.70 2babA1 ILE 162 HB 0.28 0.10 0.10 -0.04 1.89 2.33 2babA1 ILE 162 HG12 -0.06 -0.05 -0.04 -0.04 1.49 1.30 2babA1 ILE 162 HG13 -0.41 -0.10 0.12 -0.04 1.21 0.78 2babA1 ILE 162 HG23 0.11 0.04 -0.02 -0.04 0.93 1.02 2babA1 ILE 162 HD13 0.04 0.02 -0.04 -0.04 0.88 0.85 2babA1 ASN 163 H -0.01 0.28 -0.34 -0.55 8.53 7.92 2babA1 ASN 163 HA 0.04 -0.03 0.21 -0.75 4.76 4.22 2babA1 ASN 163 HB2 -0.08 0.15 0.04 -0.04 2.88 2.95 2babA1 ASN 163 HB3 -0.09 -0.01 -0.05 -0.04 2.79 2.60 2babA1 ASN 163 HD21 -0.05 -0.03 0.06 -0.04 7.03 6.97 2babA1 ASN 163 HD22 0.05 0.05 0.05 -0.04 7.74 7.85 2babA1 PRO 164 HA -2.32 0.13 0.64 -0.51 4.44 2.38 2babA1 PRO 164 HB2 -0.84 -0.02 0.06 -0.04 2.28 1.45 2babA1 PRO 164 HB3 -2.57 0.02 0.01 -0.04 2.02 -0.56 2babA1 PRO 164 HG2 -0.65 0.07 -0.11 -0.04 2.03 1.29 2babA1 PRO 164 HG3 -1.17 0.03 -0.02 -0.04 2.03 0.83 2babA1 PRO 164 HD2 -0.33 0.17 -0.36 -0.04 3.68 3.12 2babA1 PRO 164 HD3 -0.56 0.13 0.01 -0.04 3.65 3.19 2babA1 PHE 165 H -0.13 0.35 -0.60 -0.55 8.34 7.40 2babA1 PHE 165 HA 0.30 0.20 0.91 -0.75 4.62 5.27 2babA1 PHE 165 HB2 0.05 0.12 -0.09 -0.04 3.15 3.19 2babA1 PHE 165 HB3 -0.08 -0.06 0.11 -0.04 3.06 2.99 2babA1 PHE 165 HD2 -0.05 0.07 -0.16 -0.04 7.28 7.11 2babA1 PHE 165 HE2 0.01 -0.01 -0.37 -0.04 7.38 6.97 2babA1 PHE 165 HZ -0.00 0.02 -0.17 -0.04 7.32 7.12 2babA1 THR 166 H -0.03 0.46 0.23 -0.55 8.28 8.40 2babA1 THR 166 HA -0.22 0.10 0.39 -0.75 4.39 3.90 2babA1 THR 166 HB -0.14 0.00 0.15 -0.04 4.32 4.29 2babA1 THR 166 HG23 -0.44 0.05 -0.10 -0.04 1.22 0.69 2babA1 ALA 167 H -0.04 0.26 -0.03 -0.55 8.40 8.05 2babA1 ALA 167 HA 0.08 0.06 0.36 -0.75 4.34 4.08 2babA1 ALA 167 HB3 0.10 0.10 0.02 -0.04 1.41 1.58 2babA1 PHE 168 H 0.04 0.07 -0.87 -0.55 8.34 7.02 2babA1 PHE 168 HA -0.17 0.12 0.37 -0.75 4.62 4.18 2babA1 PHE 168 HB2 -0.03 0.11 -0.37 -0.04 3.15 2.81 2babA1 PHE 168 HB3 -0.18 -0.06 0.07 -0.04 3.06 2.85 2babA1 PHE 168 HD2 0.02 -0.02 -0.26 -0.04 7.28 6.98 2babA1 PHE 168 HE2 0.01 -0.01 -0.09 -0.04 7.38 7.25 2babA1 PHE 168 HZ 0.39 0.01 -0.10 -0.04 7.32 7.58 2babA1 GLY 169 H -0.40 0.43 -0.65 -0.55 8.43 7.27 2babA1 GLY 169 HA2 -1.05 0.00 0.19 -0.51 4.01 2.65 2babA1 GLY 169 HA3 -2.34 0.07 0.28 -0.51 4.01 1.50 2babA1 TYR 170 H -0.52 0.53 -0.21 -0.55 8.29 7.54 2babA1 TYR 170 HA -0.35 0.07 0.15 -0.75 4.56 3.67 2babA1 TYR 170 HB2 -2.04 0.06 -0.09 -0.04 3.06 0.95 2babA1 TYR 170 HB3 -1.54 -0.08 0.02 -0.04 2.98 1.34 2babA1 TYR 170 HD2 -0.94 0.01 -0.01 -0.04 7.15 6.17 2babA1 TYR 170 HE2 -0.62 0.00 0.06 -0.04 6.85 6.25 2babA1 GLY 171 H -0.21 0.11 -0.38 -0.55 8.43 7.41 2babA1 GLY 171 HA2 0.03 0.06 0.25 -0.51 4.01 3.84 2babA1 GLY 171 HA3 0.16 0.12 0.68 -0.51 4.01 4.46 2babA1 HIS 172 H 0.27 0.17 0.21 -0.55 8.41 8.52 2babA1 HIS 172 HA 0.02 0.22 0.68 -0.75 4.63 4.80 2babA1 HIS 172 HB2 0.21 -0.03 0.16 -0.04 3.26 3.57 2babA1 HIS 172 HB3 0.23 -0.07 0.09 -0.04 3.20 3.41 2babA1 HIS 172 HD2 0.09 0.08 0.05 -0.04 6.97 7.14 2babA1 HIS 172 HE1 0.12 0.05 -0.04 -0.04 7.75 7.83 2babA1 PHE 173 H 0.08 0.27 0.19 -0.55 8.34 8.33 2babA1 PHE 173 HA 0.15 0.15 0.36 -0.75 4.62 4.53 2babA1 PHE 173 HB2 0.19 0.06 0.09 -0.04 3.15 3.44 2babA1 PHE 173 HB3 0.22 -0.12 0.06 -0.04 3.06 3.19 2babA1 PHE 173 HD2 0.03 -0.01 -0.05 -0.04 7.28 7.21 2babA1 PHE 173 HE2 -0.67 0.08 -0.10 -0.04 7.38 6.65 2babA1 PHE 173 HZ -0.13 0.19 -0.37 -0.04 7.32 6.97 2babA1 ASP 174 H 0.33 0.09 -0.32 -0.55 8.40 7.95 2babA1 ASP 174 HA 0.19 0.06 0.54 -0.75 4.63 4.67 2babA1 ASP 174 HB2 0.19 0.07 0.08 -0.04 2.71 3.00 2babA1 ASP 174 HB3 0.22 0.00 0.08 -0.04 2.70 2.96 2babA1 ASN 175 H 0.23 0.32 -0.14 -0.55 8.53 8.40 2babA1 ASN 175 HA 0.13 0.21 0.99 -0.75 4.76 5.34 2babA1 ASN 175 HB2 0.09 -0.02 0.10 -0.04 2.88 3.01 2babA1 ASN 175 HB3 0.09 0.01 -0.18 -0.04 2.79 2.67 2babA1 ASN 175 HD21 -0.24 -0.04 0.12 -0.04 7.03 6.83 2babA1 ASN 175 HD22 -0.03 -0.08 -0.02 -0.04 7.74 7.57 2babA1 VAL 176 H 0.25 0.37 0.21 -0.55 8.24 8.52 2babA1 VAL 176 HA 0.23 0.16 0.47 -0.75 4.13 4.23 2babA1 VAL 176 HB 0.34 -0.12 -0.05 -0.04 2.12 2.25 2babA1 VAL 176 HG13 0.41 0.05 -0.19 -0.04 0.97 1.21 2babA1 VAL 176 HG23 0.29 0.06 0.01 -0.04 0.95 1.27 2babA1 PRO 177 HA 0.04 0.18 0.08 -0.51 4.44 4.23 2babA1 PRO 177 HB2 -0.11 -0.14 0.06 -0.04 2.28 2.06 2babA1 PRO 177 HB3 -0.20 0.19 0.01 -0.04 2.02 1.98 2babA1 PRO 177 HG2 0.32 0.14 0.00 -0.04 2.03 2.45 2babA1 PRO 177 HG3 0.15 -0.03 0.04 -0.04 2.03 2.15 2babA1 PRO 177 HD2 0.50 0.08 0.20 -0.04 3.68 4.42 2babA1 PRO 177 HD3 0.27 0.15 0.33 -0.04 3.65 4.37 2babA1 ALA 178 H -0.10 0.74 0.16 -0.55 8.40 8.66 2babA1 ALA 178 HA -0.13 -0.08 0.42 -0.75 4.34 3.80 2babA1 ALA 178 HB3 -0.58 0.01 0.05 -0.04 1.41 0.85 2babA1 ALA 179 H -0.33 0.48 -0.20 -0.55 8.40 7.79 2babA1 ALA 179 HA -0.25 0.04 0.30 -0.75 4.34 3.68 2babA1 ALA 179 HB3 -0.47 0.01 -0.05 -0.04 1.41 0.87 2babA1 TYR 180 H -0.04 0.28 -0.24 -0.55 8.29 7.74 2babA1 TYR 180 HA 0.20 0.14 0.55 -0.75 4.56 4.70 2babA1 TYR 180 HB2 0.31 0.07 0.04 -0.04 3.06 3.44 2babA1 TYR 180 HB3 0.62 -0.06 -0.03 -0.04 2.98 3.47 2babA1 TYR 180 HD2 0.41 0.06 0.06 -0.04 7.15 7.63 2babA1 TYR 180 HE2 0.20 0.16 0.06 -0.04 6.85 7.22 2babA1 VAL 181 H -0.05 0.32 -0.13 -0.55 8.24 7.83 2babA1 VAL 181 HA -0.24 -0.01 0.27 -0.75 4.13 3.39 2babA1 VAL 181 HB -0.82 0.09 0.10 -0.04 2.12 1.45 2babA1 VAL 181 HG13 -1.45 -0.01 -0.13 -0.04 0.97 -0.66 2babA1 VAL 181 HG23 -0.88 0.02 -0.10 -0.04 0.95 -0.05 2babA1 LEU 182 H -0.23 0.63 -0.30 -0.55 8.37 7.91 2babA1 LEU 182 HA -0.03 0.20 0.13 -0.75 4.35 3.89 2babA1 LEU 182 HB2 -0.16 0.11 -0.09 -0.04 1.64 1.46 2babA1 LEU 182 HB3 0.01 -0.08 -0.07 -0.04 1.64 1.46 2babA1 LEU 182 HG -0.38 -0.07 -0.13 -0.04 1.64 1.02 2babA1 LEU 182 HD13 -0.65 -0.02 -0.11 -0.04 0.93 0.11 2babA1 LEU 182 HD23 -0.26 0.02 -0.12 -0.04 0.89 0.50 2babA1 LYS 183 H -0.11 0.31 -0.32 -0.55 8.42 7.74 2babA1 LYS 183 HA -0.11 0.09 0.65 -0.75 4.32 4.19 2babA1 LYS 183 HB2 -0.10 0.03 0.17 -0.04 1.87 1.93 2babA1 LYS 183 HB3 -0.13 -0.15 -0.02 -0.04 1.79 1.44 2babA1 LYS 183 HG2 -0.21 0.09 0.09 -0.04 1.46 1.39 2babA1 LYS 183 HG3 -0.14 0.03 0.10 -0.04 1.46 1.41 2babA1 LYS 183 HD2 -0.35 -0.09 -0.06 -0.04 1.69 1.14 2babA1 LYS 183 HD3 -0.47 -0.12 -0.01 -0.04 1.68 1.04 2babA1 LYS 183 HE2 -0.23 -0.18 0.04 -0.04 2.99 2.58 2babA1 LYS 183 HE3 -0.65 -0.05 -0.00 -0.04 2.99 2.24 2babA1 TYR 184 H -0.32 0.49 -0.22 -0.55 8.29 7.68 2babA1 TYR 184 HA -0.43 -0.05 0.51 -0.75 4.56 3.84 2babA1 TYR 184 HB2 -2.61 -0.11 0.01 -0.04 3.06 0.31 2babA1 TYR 184 HB3 -0.94 0.19 0.13 -0.04 2.98 2.32 2babA1 TYR 184 HD2 -0.18 -0.05 -0.07 -0.04 7.15 6.81 2babA1 TYR 184 HE2 0.05 0.04 -0.01 -0.04 6.85 6.89 2babA1 LEU 185 H -0.41 0.61 0.07 -0.55 8.37 8.09 2babA1 LEU 185 HA -0.44 0.01 0.60 -0.75 4.35 3.76 2babA1 LEU 185 HB2 -0.13 0.13 0.15 -0.04 1.64 1.75 2babA1 LEU 185 HB3 -0.49 -0.06 0.07 -0.04 1.64 1.12 2babA1 LEU 185 HG -1.98 -0.07 -0.12 -0.04 1.64 -0.57 2babA1 LEU 185 HD13 -0.24 0.01 -0.13 -0.04 0.93 0.52 2babA1 LEU 185 HD23 -0.73 -0.01 -0.14 -0.04 0.89 -0.02 2babA1 ASP 186 H -0.03 0.35 -0.44 -0.55 8.40 7.72 2babA1 ASP 186 HA 0.38 0.21 0.60 -0.75 4.63 5.06 2babA1 ASP 186 HB2 0.20 -0.16 0.14 -0.04 2.71 2.86 2babA1 ASP 186 HB3 0.05 0.35 0.10 -0.04 2.70 3.16 2babA1 PHE 187 H 0.49 0.20 0.10 -0.55 8.34 8.57 2babA1 PHE 187 HA 0.21 0.11 0.16 -0.75 4.62 4.35 2babA1 PHE 187 HB2 0.19 0.05 0.12 -0.04 3.15 3.47 2babA1 PHE 187 HB3 0.12 -0.00 0.08 -0.04 3.06 3.21 2babA1 PHE 187 HD2 0.19 -0.00 -0.11 -0.04 7.28 7.32 2babA1 PHE 187 HE2 0.13 0.09 -0.01 -0.04 7.38 7.55 2babA1 PHE 187 HZ 0.07 0.02 -0.09 -0.04 7.32 7.28 2babA1 VAL 188 H 0.19 0.11 -0.14 -0.55 8.24 7.84 2babA1 VAL 188 HA 0.04 0.11 0.35 -0.75 4.13 3.88 2babA1 VAL 188 HB 0.01 0.02 0.00 -0.04 2.12 2.11 2babA1 VAL 188 HG13 0.11 0.02 0.01 -0.04 0.97 1.07 2babA1 VAL 188 HG23 0.03 0.00 -0.02 -0.04 0.95 0.92 2babA1 THR 189 H -0.03 0.11 -0.29 -0.55 8.28 7.52 2babA1 THR 189 HA -0.12 -0.03 0.45 -0.75 4.39 3.94 2babA1 THR 189 HB -0.14 0.09 0.16 -0.04 4.32 4.39 2babA1 THR 189 HG23 -0.12 0.01 -0.08 -0.04 1.22 0.99 2babA1 MET 190 H -0.27 0.74 -0.19 -0.55 8.47 8.19 2babA1 MET 190 HA -0.52 0.01 0.38 -0.75 4.52 3.64 2babA1 MET 190 HB2 -0.95 0.08 -0.06 -0.04 2.15 1.18 2babA1 MET 190 HB3 -0.78 0.11 0.01 -0.04 2.03 1.33 2babA1 MET 190 HG2 -2.41 -0.03 -0.13 -0.04 2.63 0.02 2babA1 MET 190 HG3 -0.91 -0.03 -0.23 -0.04 2.56 1.35 2babA1 MET 190 HE3 -0.38 0.02 0.01 -0.04 2.10 1.71 2babA1 MET 191 H -0.33 0.50 -0.26 -0.55 8.47 7.83 2babA1 MET 191 HA -0.29 0.02 0.35 -0.75 4.52 3.84 2babA1 MET 191 HB2 -0.13 0.09 0.16 -0.04 2.15 2.22 2babA1 MET 191 HB3 -0.12 -0.03 -0.01 -0.04 2.03 1.83 2babA1 MET 191 HG2 -0.66 0.22 0.02 -0.04 2.63 2.17 2babA1 MET 191 HG3 -0.04 -0.06 -0.05 -0.04 2.56 2.37 2babA1 MET 191 HE3 -0.68 -0.03 -0.16 -0.04 2.10 1.20 2babA1 SER 192 H -0.15 0.50 -0.10 -0.55 8.46 8.16 2babA1 SER 192 HA -0.11 0.00 0.46 -0.75 4.49 4.09 2babA1 SER 192 HB2 -0.14 0.07 0.23 -0.04 3.95 4.07 2babA1 SER 192 HB3 -0.15 0.15 0.15 -0.04 3.93 4.03 2babA1 PHE 193 H -0.05 0.55 -0.12 -0.55 8.34 8.16 2babA1 PHE 193 HA -0.14 0.01 0.31 -0.75 4.62 4.04 2babA1 PHE 193 HB2 -0.19 -0.04 0.04 -0.04 3.15 2.93 2babA1 PHE 193 HB3 -0.30 0.10 0.11 -0.04 3.06 2.93 2babA1 PHE 193 HD2 -0.13 0.02 -0.14 -0.04 7.28 6.99 2babA1 PHE 193 HE2 0.02 -0.02 -0.11 -0.04 7.38 7.23 2babA1 PHE 193 HZ -0.30 -0.01 -0.18 -0.04 7.32 6.79 2babA1 ALA 194 H -0.11 0.59 -0.14 -0.55 8.40 8.19 2babA1 ALA 194 HA -0.19 -0.02 0.28 -0.75 4.34 3.66 2babA1 ALA 194 HB3 -0.17 0.00 0.09 -0.04 1.41 1.29 2babA1 LYS 195 H -0.17 0.43 -0.31 -0.55 8.42 7.82 2babA1 LYS 195 HA -0.12 0.02 0.51 -0.75 4.32 3.97 2babA1 LYS 195 HB2 -0.11 0.13 0.14 -0.04 1.87 1.99 2babA1 LYS 195 HB3 -0.11 -0.04 0.06 -0.04 1.79 1.65 2babA1 LYS 195 HG2 -0.07 -0.00 0.03 -0.04 1.46 1.38 2babA1 LYS 195 HG3 -0.07 -0.02 0.07 -0.04 1.46 1.39 2babA1 LYS 195 HD2 -0.06 -0.01 -0.02 -0.04 1.69 1.56 2babA1 LYS 195 HD3 -0.06 -0.04 -0.00 -0.04 1.68 1.54 2babA1 LYS 195 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2babA1 LYS 195 HE3 -0.04 0.01 0.01 -0.04 2.99 2.93 2babA1 GLY 196 H -0.29 0.54 -0.33 -0.55 8.43 7.80 2babA1 GLY 196 HA2 -0.28 -0.01 0.29 -0.51 4.01 3.50 2babA1 GLY 196 HA3 -0.18 0.07 0.62 -0.51 4.01 4.02 2babA1 ASP 197 H -0.14 0.50 -0.09 -0.55 8.40 8.13 2babA1 ASP 197 HA -0.05 0.10 0.64 -0.75 4.63 4.57 2babA1 ASP 197 HB2 -0.07 0.05 0.05 -0.04 2.71 2.70 2babA1 ASP 197 HB3 -0.10 -0.09 0.25 -0.04 2.70 2.72 2babA1 LEU 198 H -0.04 0.42 0.09 -0.55 8.37 8.29 2babA1 LEU 198 HA -0.16 0.19 1.00 -0.75 4.35 4.63 2babA1 LEU 198 HB2 -0.07 0.04 -0.01 -0.04 1.64 1.57 2babA1 LEU 198 HB3 -0.04 0.00 -0.07 -0.04 1.64 1.49 2babA1 LEU 198 HG -0.13 -0.08 -0.68 -0.04 1.64 0.71 2babA1 LEU 198 HD13 -0.17 0.02 -0.08 -0.04 0.93 0.65 2babA1 LEU 198 HD23 0.04 -0.01 -0.13 -0.04 0.89 0.75 2babA1 TRP 199 H -0.09 0.38 0.11 -0.55 7.97 7.81 2babA1 TRP 199 HA -0.36 0.12 0.53 -0.75 4.62 4.15 2babA1 TRP 199 HB2 -0.24 -0.23 0.03 -0.04 3.23 2.75 2babA1 TRP 199 HB3 -0.91 0.02 -0.07 -0.04 3.23 2.23 2babA1 TRP 199 HD1 -0.16 0.06 -0.27 -0.04 7.22 6.82 2babA1 TRP 199 HE1 -0.04 0.05 -0.13 -0.04 10.20 10.04 2babA1 TRP 199 HE3 0.61 -0.07 -0.12 -0.04 7.59 7.96 2babA1 TRP 199 HZ2 0.07 0.08 -0.02 -0.04 7.44 7.52 2babA1 TRP 199 HZ3 0.44 -0.09 -0.08 -0.04 7.13 7.35 2babA1 TRP 199 HH2 0.19 0.05 -0.08 -0.04 7.19 7.31 2babA1 THR 200 H -0.48 0.25 0.24 -0.55 8.28 7.73 2babA1 THR 200 HA -0.21 0.26 0.54 -0.75 4.39 4.23 2babA1 THR 200 HB 0.01 -0.05 0.11 -0.04 4.32 4.35 2babA1 THR 200 HG23 -0.02 0.04 -0.19 -0.04 1.22 1.00 2babA1 TRP 201 H 0.33 0.35 0.14 -0.55 7.97 8.25 2babA1 TRP 201 HA 0.04 -0.01 0.93 -0.75 4.62 4.83 2babA1 TRP 201 HB2 0.06 -0.08 -0.26 -0.04 3.23 2.90 2babA1 TRP 201 HB3 0.03 0.02 -0.14 -0.04 3.23 3.10 2babA1 TRP 201 HD1 -0.03 0.20 -0.03 -0.04 7.22 7.32 2babA1 TRP 201 HE1 -0.10 0.02 -0.36 -0.04 10.20 9.72 2babA1 TRP 201 HE3 0.15 0.10 -0.13 -0.04 7.59 7.67 2babA1 TRP 201 HZ2 0.36 0.02 -0.19 -0.04 7.44 7.59 2babA1 TRP 201 HZ3 0.45 0.01 -0.40 -0.04 7.13 7.15 2babA1 TRP 201 HH2 0.77 -0.06 -0.26 -0.04 7.19 7.61 2babA1 ALA 202 H 0.18 0.20 -0.10 -0.55 8.40 8.14 2babA1 ALA 202 HA 0.30 0.14 0.43 -0.75 4.34 4.46 2babA1 ALA 202 HB3 0.23 0.09 0.07 -0.04 1.41 1.76 2babA1 ASP 203 H 0.25 0.02 -0.20 -0.55 8.40 7.93 2babA1 ASP 203 HA 0.18 0.17 0.58 -0.75 4.63 4.80 2babA1 ASP 203 HB2 0.13 -0.03 0.00 -0.04 2.71 2.76 2babA1 ASP 203 HB3 0.09 0.01 0.12 -0.04 2.70 2.88 2babA1 GLY 204 H 0.27 0.26 -0.65 -0.55 8.43 7.76 2babA1 GLY 204 HA2 0.20 0.15 0.26 -0.51 4.01 4.10 2babA1 GLY 204 HA3 0.09 0.15 0.46 -0.51 4.01 4.19 2babA1 THR 205 H 0.11 0.31 0.05 -0.55 8.28 8.19 2babA1 THR 205 HA -0.56 0.07 0.30 -0.75 4.39 3.45 2babA1 THR 205 HB -0.42 -0.06 -0.10 -0.04 4.32 3.70 2babA1 THR 205 HG23 0.22 -0.01 -0.32 -0.04 1.22 1.07 2babA1 GLN 206 H -0.05 0.11 -0.38 -0.55 8.47 7.60 2babA1 GLN 206 HA 0.01 0.06 0.32 -0.75 4.36 3.99 2babA1 GLN 206 HB2 -0.05 -0.13 -0.29 -0.04 2.15 1.64 2babA1 GLN 206 HB3 -0.08 0.12 -0.04 -0.04 2.02 1.99 2babA1 GLN 206 HG2 -0.03 -0.05 -0.13 -0.04 2.40 2.15 2babA1 GLN 206 HG3 0.03 0.15 0.17 -0.04 2.39 2.69 2babA1 GLN 206 HE21 -0.05 -0.08 0.00 -0.04 6.97 6.80 2babA1 GLN 206 HE22 0.12 0.44 0.15 -0.04 7.69 8.36 2babA1 ALA 207 H -0.14 0.39 -0.53 -0.55 8.40 7.58 2babA1 ALA 207 HA -0.31 0.05 0.23 -0.75 4.34 3.55 2babA1 ALA 207 HB3 -0.16 0.09 -0.04 -0.04 1.41 1.26 2babA1 MET 208 H -0.43 0.24 -0.21 -0.55 8.47 7.53 2babA1 MET 208 HA -0.27 0.12 0.39 -0.75 4.52 4.00 2babA1 MET 208 HB2 -0.43 0.02 -0.04 -0.04 2.15 1.66 2babA1 MET 208 HB3 -0.41 0.01 -0.01 -0.04 2.03 1.57 2babA1 MET 208 HG2 -0.81 0.22 0.01 -0.04 2.63 2.01 2babA1 MET 208 HG3 -1.31 -0.05 -0.19 -0.04 2.56 0.97 2babA1 MET 208 HE3 -1.32 0.00 -0.09 -0.04 2.10 0.65 2babA1 PHE 209 H -0.25 0.30 -0.35 -0.55 8.34 7.48 2babA1 PHE 209 HA -0.11 0.07 0.67 -0.75 4.62 4.50 2babA1 PHE 209 HB2 -0.16 0.16 0.11 -0.04 3.15 3.22 2babA1 PHE 209 HB3 -0.09 -0.08 -0.04 -0.04 3.06 2.82 2babA1 PHE 209 HD2 -0.23 0.12 -0.03 -0.04 7.28 7.10 2babA1 PHE 209 HE2 -0.52 -0.00 -0.05 -0.04 7.38 6.77 2babA1 PHE 209 HZ -0.15 -0.05 -0.07 -0.04 7.32 7.01 2babA1 GLU 210 H -0.07 0.62 -0.01 -0.55 8.60 8.59 2babA1 GLU 210 HA 0.04 -0.02 0.49 -0.75 4.29 4.04 2babA1 GLU 210 HB2 -0.23 0.14 0.13 -0.04 2.09 2.10 2babA1 GLU 210 HB3 0.00 0.01 -0.02 -0.04 1.99 1.94 2babA1 GLU 210 HG2 0.03 -0.07 0.03 -0.04 2.34 2.29 2babA1 GLU 210 HG3 -0.01 0.08 -0.01 -0.04 2.34 2.36 2babA1 HIS 211 H -0.23 0.51 -0.20 -0.55 8.41 7.94 2babA1 HIS 211 HA -0.02 0.07 0.40 -0.75 4.63 4.32 2babA1 HIS 211 HB2 -0.09 -0.02 0.10 -0.04 3.26 3.21 2babA1 HIS 211 HB3 -0.04 0.08 0.02 -0.04 3.20 3.21 2babA1 HIS 211 HD2 -0.01 -0.04 -0.16 -0.04 6.97 6.71 2babA1 HIS 211 HE1 -0.00 -0.06 -0.09 -0.04 7.75 7.56 2babA1 LEU 212 H -0.04 0.45 -0.20 -0.55 8.37 8.04 2babA1 LEU 212 HA -0.01 0.08 0.37 -0.75 4.35 4.04 2babA1 LEU 212 HB2 -0.11 0.03 0.10 -0.04 1.64 1.62 2babA1 LEU 212 HB3 0.02 -0.03 0.15 -0.04 1.64 1.74 2babA1 LEU 212 HG 0.02 0.02 -0.31 -0.04 1.64 1.32 2babA1 LEU 212 HD13 -0.06 0.01 -0.02 -0.04 0.93 0.82 2babA1 LEU 212 HD23 0.06 -0.04 -0.17 -0.04 0.89 0.71 2babA1 ASN 213 H 0.06 0.55 -0.21 -0.55 8.53 8.39 2babA1 ASN 213 HA 0.07 -0.05 0.36 -0.75 4.76 4.38 2babA1 ASN 213 HB2 0.08 -0.06 0.13 -0.04 2.88 2.98 2babA1 ASN 213 HB3 0.07 0.20 0.16 -0.04 2.79 3.17 2babA1 ASN 213 HD21 0.06 0.03 -0.06 -0.04 7.03 7.02 2babA1 ASN 213 HD22 0.06 0.10 -0.05 -0.04 7.74 7.80 2babA1 ALA 214 H 0.06 0.36 -0.30 -0.55 8.40 7.97 2babA1 ALA 214 HA 0.04 0.02 0.42 -0.75 4.34 4.06 2babA1 ALA 214 HB3 0.05 0.00 0.08 -0.04 1.41 1.50 2babA1 THR 215 H 0.03 0.38 -0.24 -0.55 8.28 7.90 2babA1 THR 215 HA 0.00 0.05 0.49 -0.75 4.39 4.17 2babA1 THR 215 HB -0.01 -0.06 0.06 -0.04 4.32 4.27 2babA1 THR 215 HG23 -0.01 0.08 -0.03 -0.04 1.22 1.22 2babA1 LEU 216 H 0.04 0.30 -0.47 -0.55 8.37 7.69 2babA1 LEU 216 HA 0.06 -0.01 0.33 -0.75 4.35 3.97 2babA1 LEU 216 HB2 0.11 0.18 -0.16 -0.04 1.64 1.73 2babA1 LEU 216 HB3 0.25 -0.17 -0.15 -0.04 1.64 1.53 2babA1 LEU 216 HG 0.05 0.21 -0.04 -0.04 1.64 1.81 2babA1 LEU 216 HD13 0.11 -0.04 -0.04 -0.04 0.93 0.92 2babA1 LEU 216 HD23 -0.02 -0.00 -0.17 -0.04 0.89 0.66 2babA1 GLU 217 H 0.08 0.09 0.13 -0.55 8.60 8.36 2babA1 GLU 217 HA -0.12 0.00 0.51 -0.75 4.29 3.93 2babA1 GLU 217 HB2 -0.03 0.00 0.15 -0.04 2.09 2.17 2babA1 GLU 217 HB3 -0.13 -0.04 0.13 -0.04 1.99 1.91 2babA1 GLU 217 HG2 -1.13 0.03 -0.14 -0.04 2.34 1.06 2babA1 GLU 217 HG3 -0.25 -0.03 0.08 -0.04 2.34 2.10 2babA1 HIS 218 H 0.06 0.02 -0.28 -0.55 8.41 7.67 2babA1 HIS 218 HA -0.06 0.26 0.85 -0.75 4.63 4.93 2babA1 HIS 218 HB2 -0.57 -0.09 0.14 -0.04 3.26 2.70 2babA1 HIS 218 HB3 -0.20 -0.00 0.08 -0.04 3.20 3.04 2babA1 HIS 218 HD2 -1.20 -0.10 0.07 -0.04 6.97 5.68 2babA1 HIS 218 HE1 -0.09 -0.06 -0.00 -0.04 7.75 7.54 2babA1 PRO 219 HA 0.10 0.01 0.48 -0.51 4.44 4.53 2babA1 PRO 219 HB2 0.05 -0.02 -0.05 -0.04 2.28 2.22 2babA1 PRO 219 HB3 0.06 -0.06 -0.04 -0.04 2.02 1.94 2babA1 PRO 219 HG2 0.03 -0.04 0.03 -0.04 2.03 2.01 2babA1 PRO 219 HG3 0.04 0.28 0.05 -0.04 2.03 2.37 2babA1 PRO 219 HD2 0.05 0.02 0.09 -0.04 3.68 3.80 2babA1 PRO 219 HD3 0.02 0.35 -0.36 -0.04 3.65 3.62 2babA1 ALA 220 H 0.09 0.01 0.12 -0.55 8.40 8.06 2babA1 ALA 220 HA 0.09 0.05 0.37 -0.75 4.34 4.10 2babA1 ALA 220 HB3 0.06 -0.03 -0.06 -0.04 1.41 1.35 2babA1 GLU 221 H 0.08 0.57 0.34 -0.55 8.60 9.04 2babA1 GLU 221 HA 0.07 0.00 0.79 -0.75 4.29 4.39 2babA1 GLU 221 HB2 0.13 0.00 0.18 -0.04 2.09 2.36 2babA1 GLU 221 HB3 0.14 0.00 0.03 -0.04 1.99 2.12 2babA1 GLU 221 HG2 0.03 0.00 0.02 -0.04 2.34 2.35 2babA1 GLU 221 HG3 0.03 0.00 0.06 -0.04 2.34 2.39 2babA1 ARG 222 H 0.06 0.21 0.11 -0.55 8.46 8.28 2babA1 ARG 222 HA 0.03 0.17 0.85 -0.75 4.34 4.63 2babA1 ARG 222 HB2 0.04 0.01 -0.04 -0.04 1.90 1.87 2babA1 ARG 222 HB3 0.02 0.08 0.09 -0.04 1.80 1.94 2babA1 ARG 222 HG2 0.03 -0.08 -0.43 -0.04 1.67 1.15 2babA1 ARG 222 HG3 0.05 0.13 -0.17 -0.04 1.67 1.63 2babA1 ARG 222 HD2 0.05 0.08 -0.11 -0.04 3.22 3.20 2babA1 ARG 222 HD3 0.04 -0.12 -0.52 -0.04 3.22 2.58 2babA1 ASN 223 H -0.01 0.55 -0.09 -0.55 8.53 8.44 2babA1 ASN 223 HA -0.02 0.19 0.20 -0.75 4.76 4.37 2babA1 ASN 223 HB2 0.02 0.15 0.03 -0.04 2.88 3.04 2babA1 ASN 223 HB3 0.00 -0.04 0.16 -0.04 2.79 2.86 2babA1 ASN 223 HD21 0.03 -0.00 -0.07 -0.04 7.03 6.94 2babA1 ASN 223 HD22 0.03 0.07 -0.22 -0.04 7.74 7.58 2babA1 VAL 224 H -0.01 0.57 -0.15 -0.55 8.24 8.09 2babA1 VAL 224 HA -0.08 0.10 0.60 -0.75 4.13 3.99 2babA1 VAL 224 HB 0.00 -0.08 -0.15 -0.04 2.12 1.85 2babA1 VAL 224 HG13 -0.14 -0.03 -0.29 -0.04 0.97 0.47 2babA1 VAL 224 HG23 0.15 0.02 -0.31 -0.04 0.95 0.77 2babA1 ASP 225 H -0.17 0.18 0.10 -0.55 8.40 7.97 2babA1 ASP 225 HA -0.14 0.14 0.74 -0.75 4.63 4.62 2babA1 ASP 225 HB2 -0.10 0.08 0.04 -0.04 2.71 2.69 2babA1 ASP 225 HB3 -0.13 -0.15 0.26 -0.04 2.70 2.63 2babA1 ILE 226 H -0.20 0.22 -0.01 -0.55 8.25 7.71 2babA1 ILE 226 HA -0.22 0.13 0.68 -0.75 4.18 4.02 2babA1 ILE 226 HB -0.30 -0.03 0.08 -0.04 1.89 1.60 2babA1 ILE 226 HG12 -0.12 0.03 -0.17 -0.04 1.49 1.19 2babA1 ILE 226 HG13 -0.14 -0.03 -0.21 -0.04 1.21 0.79 2babA1 ILE 226 HG23 0.02 0.02 -0.22 -0.04 0.93 0.71 2babA1 ILE 226 HD13 0.02 -0.01 -0.10 -0.04 0.88 0.75 2babA1 THR 227 H -0.10 0.53 0.42 -0.55 8.28 8.58 2babA1 THR 227 HA -0.07 0.12 0.76 -0.75 4.39 4.45 2babA1 THR 227 HB -0.03 -0.01 0.01 -0.04 4.32 4.25 2babA1 THR 227 HG23 -0.08 0.01 -0.10 -0.04 1.22 1.01 2babA1 ARG 228 H 0.08 0.35 0.24 -0.55 8.46 8.57 2babA1 ARG 228 HA 0.12 0.38 0.63 -0.75 4.34 4.72 2babA1 ARG 228 HB2 -0.03 0.09 -0.21 -0.04 1.90 1.71 2babA1 ARG 228 HB3 -0.03 -0.12 -0.00 -0.04 1.80 1.61 2babA1 ARG 228 HG2 0.07 -0.05 -0.32 -0.04 1.67 1.32 2babA1 ARG 228 HG3 0.00 0.07 -0.08 -0.04 1.67 1.62 2babA1 ARG 228 HD2 -0.11 0.03 -0.09 -0.04 3.22 3.00 2babA1 ARG 228 HD3 -0.29 -0.05 -0.12 -0.04 3.22 2.72 2babA1 ILE 229 H 0.12 0.65 0.41 -0.55 8.25 8.88 2babA1 ILE 229 HA 0.22 0.33 0.98 -0.75 4.18 4.95 2babA1 ILE 229 HB 0.19 -0.04 0.12 -0.04 1.89 2.11 2babA1 ILE 229 HG12 0.22 0.03 -0.02 -0.04 1.49 1.67 2babA1 ILE 229 HG13 0.38 0.03 -0.24 -0.04 1.21 1.33 2babA1 ILE 229 HG23 0.22 -0.01 -0.14 -0.04 0.93 0.97 2babA1 ILE 229 HD13 0.39 -0.02 -0.10 -0.04 0.88 1.11 2babA1 THR 230 H 0.21 0.63 0.33 -0.55 8.28 8.91 2babA1 THR 230 HA 0.08 0.08 0.89 -0.75 4.39 4.68 2babA1 THR 230 HB 0.07 -0.06 0.13 -0.04 4.32 4.42 2babA1 THR 230 HG23 0.08 0.02 -0.19 -0.04 1.22 1.09 2babA1 ARG 231 H 0.06 0.10 0.13 -0.55 8.46 8.20 2babA1 ARG 231 HA 0.08 0.47 1.09 -0.75 4.34 5.23 2babA1 ARG 231 HB2 0.06 -0.09 0.10 -0.04 1.90 1.92 2babA1 ARG 231 HB3 0.04 0.07 0.22 -0.04 1.80 2.09 2babA1 ARG 231 HG2 0.07 0.14 -0.06 -0.04 1.67 1.78 2babA1 ARG 231 HG3 0.12 -0.13 -0.56 -0.04 1.67 1.05 2babA1 ARG 231 HD2 0.06 0.15 -0.02 -0.04 3.22 3.36 2babA1 ARG 231 HD3 0.12 -0.03 -0.13 -0.04 3.22 3.14 2babA1 GLU 232 H 0.06 0.07 -0.02 -0.55 8.60 8.17 2babA1 GLU 232 HA 0.02 0.06 0.60 -0.75 4.29 4.21 2babA1 GLU 232 HB2 0.02 0.05 -0.00 -0.04 2.09 2.11 2babA1 GLU 232 HB3 0.01 0.00 0.10 -0.04 1.99 2.07 2babA1 GLU 232 HG2 0.01 0.05 0.02 -0.04 2.34 2.38 2babA1 GLU 232 HG3 0.02 -0.06 0.01 -0.04 2.34 2.27 2babA1 ASP 233 H 0.01 0.13 0.22 -0.55 8.40 8.21 2babA1 ASP 233 HA 0.01 0.02 0.34 -0.75 4.63 4.25 2babA1 ASP 233 HB2 0.02 0.18 -0.29 -0.04 2.71 2.58 2babA1 ASP 233 HB3 0.02 0.04 0.14 -0.04 2.70 2.85 2babA1 GLY 234 H 0.01 0.07 -0.12 -0.55 8.43 7.85 2babA1 GLY 234 HA2 0.01 -0.02 0.28 -0.51 4.01 3.77 2babA1 GLY 234 HA3 0.01 0.05 0.52 -0.51 4.01 4.08 2babA1 LYS 235 H 0.04 0.30 -0.43 -0.55 8.42 7.78 2babA1 LYS 235 HA 0.05 0.25 0.93 -0.75 4.32 4.80 2babA1 LYS 235 HB2 0.07 0.02 -0.08 -0.04 1.87 1.84 2babA1 LYS 235 HB3 0.09 -0.01 0.03 -0.04 1.79 1.85 2babA1 LYS 235 HG2 0.04 0.09 -0.38 -0.04 1.46 1.17 2babA1 LYS 235 HG3 0.05 -0.09 -0.09 -0.04 1.46 1.29 2babA1 LYS 235 HD2 0.05 0.03 -0.00 -0.04 1.69 1.73 2babA1 LYS 235 HD3 0.04 0.22 0.07 -0.04 1.68 1.97 2babA1 LYS 235 HE2 0.04 -0.06 -0.04 -0.04 2.99 2.88 2babA1 LYS 235 HE3 0.04 -0.06 -0.04 -0.04 2.99 2.89 2babA1 VAL 236 H 0.07 0.76 0.28 -0.55 8.24 8.81 2babA1 VAL 236 HA 0.10 0.23 0.99 -0.75 4.13 4.70 2babA1 VAL 236 HB 0.07 -0.10 -0.12 -0.04 2.12 1.93 2babA1 VAL 236 HG13 0.11 -0.03 -0.21 -0.04 0.97 0.80 2babA1 VAL 236 HG23 0.06 0.03 -0.39 -0.04 0.95 0.61 2babA1 HIS 237 H 0.18 0.76 0.33 -0.55 8.41 9.14 2babA1 HIS 237 HA 0.04 0.26 1.17 -0.75 4.63 5.35 2babA1 HIS 237 HB2 0.06 0.00 -0.13 -0.04 3.26 3.16 2babA1 HIS 237 HB3 0.10 -0.10 0.04 -0.04 3.20 3.19 2babA1 HIS 237 HD2 -0.85 -0.04 -0.33 -0.04 6.97 5.71 2babA1 HIS 237 HE1 0.00 0.00 -0.18 -0.04 7.75 7.53 2babA1 ILE 238 H -0.29 0.75 0.32 -0.55 8.25 8.48 2babA1 ILE 238 HA 0.11 0.22 1.01 -0.75 4.18 4.76 2babA1 ILE 238 HB 0.23 0.01 0.11 -0.04 1.89 2.19 2babA1 ILE 238 HG12 0.14 0.02 -0.17 -0.04 1.49 1.44 2babA1 ILE 238 HG13 0.09 -0.00 -0.28 -0.04 1.21 0.98 2babA1 ILE 238 HG23 0.05 -0.02 -0.20 -0.04 0.93 0.72 2babA1 ILE 238 HD13 0.15 -0.00 -0.13 -0.04 0.88 0.86 2babA1 HIS 239 H 0.18 0.89 0.44 -0.55 8.41 9.38 2babA1 HIS 239 HA -0.01 0.13 1.08 -0.75 4.63 5.08 2babA1 HIS 239 HB2 0.01 -0.07 0.24 -0.04 3.26 3.40 2babA1 HIS 239 HB3 -0.00 0.06 0.03 -0.04 3.20 3.24 2babA1 HIS 239 HD2 0.15 0.11 -0.19 -0.04 6.97 7.00 2babA1 HIS 239 HE1 0.08 0.00 -0.10 -0.04 7.75 7.68 2babA1 THR 240 H -0.33 0.79 0.47 -0.55 8.28 8.65 2babA1 THR 240 HA -0.29 0.22 1.12 -0.75 4.39 4.68 2babA1 THR 240 HB -0.62 -0.07 -0.00 -0.04 4.32 3.58 2babA1 THR 240 HG23 -1.12 0.01 -0.30 -0.04 1.22 -0.24 2babA1 THR 241 H -0.24 0.33 0.29 -0.55 8.28 8.11 2babA1 THR 241 HA -0.09 0.09 0.34 -0.75 4.39 3.98 2babA1 THR 241 HB -0.07 0.02 0.13 -0.04 4.32 4.36 2babA1 THR 241 HG23 -0.09 0.03 0.07 -0.04 1.22 1.20 2babA1 ASP 242 H -0.34 -0.06 -0.30 -0.55 8.40 7.16 2babA1 ASP 242 HA -0.01 0.25 0.96 -0.75 4.63 5.08 2babA1 ASP 242 HB2 -0.05 -0.03 -0.01 -0.04 2.71 2.57 2babA1 ASP 242 HB3 0.12 0.02 0.07 -0.04 2.70 2.86 2babA1 TRP 243 H -0.36 0.20 -0.00 -0.55 7.97 7.26 2babA1 TRP 243 HA 0.01 0.12 0.44 -0.75 4.62 4.43 2babA1 TRP 243 HB2 -0.02 0.02 0.04 -0.04 3.23 3.23 2babA1 TRP 243 HB3 -0.01 0.17 0.01 -0.04 3.23 3.35 2babA1 TRP 243 HD1 -0.01 0.07 -0.23 -0.04 7.22 7.01 2babA1 TRP 243 HE1 -0.02 0.02 -0.12 -0.04 10.20 10.05 2babA1 TRP 243 HE3 -0.08 -0.00 -0.58 -0.04 7.59 6.88 2babA1 TRP 243 HZ2 -0.02 -0.01 -0.14 -0.04 7.44 7.22 2babA1 TRP 243 HZ3 -0.11 0.05 -0.06 -0.04 7.13 6.97 2babA1 TRP 243 HH2 -0.03 -0.00 -0.16 -0.04 7.19 6.95 2babA1 ASP 244 H 0.30 0.28 0.18 -0.55 8.40 8.62 2babA1 ASP 244 HA 0.20 0.30 0.80 -0.75 4.63 5.17 2babA1 ASP 244 HB2 -0.27 0.03 0.03 -0.04 2.71 2.46 2babA1 ASP 244 HB3 0.09 -0.00 0.09 -0.04 2.70 2.83 2babA1 ARG 245 H 0.02 0.59 0.32 -0.55 8.46 8.84 2babA1 ARG 245 HA -0.10 0.15 0.93 -0.75 4.34 4.57 2babA1 ARG 245 HB2 -0.16 -0.03 -0.06 -0.04 1.90 1.60 2babA1 ARG 245 HB3 -0.22 0.10 -0.00 -0.04 1.80 1.64 2babA1 ARG 245 HG2 -0.15 0.09 -0.06 -0.04 1.67 1.51 2babA1 ARG 245 HG3 -0.04 -0.14 -0.53 -0.04 1.67 0.92 2babA1 ARG 245 HD2 -1.22 -0.02 -0.12 -0.04 3.22 1.83 2babA1 ARG 245 HD3 -0.45 0.04 -0.05 -0.04 3.22 2.72 2babA1 GLU 246 H -0.10 0.17 0.21 -0.55 8.60 8.33 2babA1 GLU 246 HA -0.11 0.25 0.97 -0.75 4.29 4.64 2babA1 GLU 246 HB2 0.20 -0.05 0.03 -0.04 2.09 2.23 2babA1 GLU 246 HB3 0.04 -0.04 0.13 -0.04 1.99 2.08 2babA1 GLU 246 HG2 0.05 0.00 -0.22 -0.04 2.34 2.14 2babA1 GLU 246 HG3 0.12 0.09 0.05 -0.04 2.34 2.56 2babA1 SER 247 H 0.03 0.93 0.48 -0.55 8.46 9.36 2babA1 SER 247 HA 0.02 0.12 0.80 -0.75 4.49 4.67 2babA1 SER 247 HB2 0.06 -0.03 -0.03 -0.04 3.95 3.91 2babA1 SER 247 HB3 0.06 0.12 0.10 -0.04 3.93 4.17 2babA1 ASP 248 H 0.06 0.54 0.40 -0.55 8.40 8.85 2babA1 ASP 248 HA 0.06 0.15 0.86 -0.75 4.63 4.94 2babA1 ASP 248 HB2 0.09 0.02 0.14 -0.04 2.71 2.92 2babA1 ASP 248 HB3 0.07 0.04 0.11 -0.04 2.70 2.87 2babA1 VAL 249 H 0.09 0.38 0.28 -0.55 8.24 8.44 2babA1 VAL 249 HA 0.10 0.34 0.90 -0.75 4.13 4.72 2babA1 VAL 249 HB 0.19 -0.12 -0.07 -0.04 2.12 2.08 2babA1 VAL 249 HG13 0.33 0.01 -0.22 -0.04 0.97 1.04 2babA1 VAL 249 HG23 0.13 0.00 -0.27 -0.04 0.95 0.77 2babA1 LEU 250 H 0.09 0.90 0.36 -0.55 8.37 9.18 2babA1 LEU 250 HA 0.09 0.19 0.98 -0.75 4.35 4.85 2babA1 LEU 250 HB2 0.07 0.00 -0.06 -0.04 1.64 1.61 2babA1 LEU 250 HB3 -0.01 0.04 0.17 -0.04 1.64 1.79 2babA1 LEU 250 HG -0.04 -0.07 -0.25 -0.04 1.64 1.24 2babA1 LEU 250 HD13 0.10 0.02 -0.06 -0.04 0.93 0.96 2babA1 LEU 250 HD23 0.12 -0.01 -0.11 -0.04 0.89 0.85 2babA1 VAL 251 H 0.08 0.83 0.31 -0.55 8.24 8.91 2babA1 VAL 251 HA 0.10 0.19 0.90 -0.75 4.13 4.55 2babA1 VAL 251 HB 0.03 -0.03 0.06 -0.04 2.12 2.14 2babA1 VAL 251 HG13 0.04 -0.03 -0.25 -0.04 0.97 0.69 2babA1 VAL 251 HG23 0.10 0.02 -0.24 -0.04 0.95 0.78 2babA1 LEU 252 H -0.03 0.74 0.22 -0.55 8.37 8.75 2babA1 LEU 252 HA -0.02 0.06 0.85 -0.75 4.35 4.48 2babA1 LEU 252 HB2 -0.11 0.06 0.26 -0.04 1.64 1.80 2babA1 LEU 252 HB3 -0.15 -0.04 0.02 -0.04 1.64 1.43 2babA1 LEU 252 HG -0.28 0.05 -0.16 -0.04 1.64 1.21 2babA1 LEU 252 HD13 -0.96 0.00 -0.09 -0.04 0.93 -0.16 2babA1 LEU 252 HD23 -0.17 0.00 -0.09 -0.04 0.89 0.59 2babA1 THR 253 H 0.03 0.54 0.26 -0.55 8.28 8.56 2babA1 THR 253 HA 0.04 0.15 0.52 -0.75 4.39 4.35 2babA1 THR 253 HB 0.04 -0.24 0.08 -0.04 4.32 4.16 2babA1 THR 253 HG23 0.05 0.02 -0.41 -0.04 1.22 0.84 2babA1 VAL 254 H 0.01 0.11 -0.08 -0.55 8.24 7.73 2babA1 VAL 254 HA 0.02 0.10 0.71 -0.75 4.13 4.21 2babA1 VAL 254 HB 0.06 0.08 0.04 -0.04 2.12 2.25 2babA1 VAL 254 HG13 0.03 0.04 -0.20 -0.04 0.97 0.80 2babA1 VAL 254 HG23 0.12 0.01 -0.10 -0.04 0.95 0.94 2babA1 PRO 255 HA 0.01 -0.00 0.42 -0.51 4.44 4.36 2babA1 PRO 255 HB2 -0.20 -0.03 0.11 -0.04 2.28 2.11 2babA1 PRO 255 HB3 -0.31 0.07 0.06 -0.04 2.02 1.80 2babA1 PRO 255 HG2 -0.54 0.09 0.08 -0.04 2.03 1.62 2babA1 PRO 255 HG3 -0.27 0.04 0.08 -0.04 2.03 1.84 2babA1 PRO 255 HD2 -0.06 0.14 0.16 -0.04 3.68 3.87 2babA1 PRO 255 HD3 -0.04 0.10 0.22 -0.04 3.65 3.89 2babA1 LEU 256 H -0.06 0.13 0.18 -0.55 8.37 8.08 2babA1 LEU 256 HA -0.10 0.12 0.25 -0.75 4.35 3.87 2babA1 LEU 256 HB2 -0.48 0.00 0.08 -0.04 1.64 1.20 2babA1 LEU 256 HB3 -1.50 0.05 0.01 -0.04 1.64 0.16 2babA1 LEU 256 HG -0.17 -0.06 0.06 -0.04 1.64 1.43 2babA1 LEU 256 HD13 -0.44 0.01 -0.07 -0.04 0.93 0.39 2babA1 LEU 256 HD23 -0.17 0.04 -0.06 -0.04 0.89 0.66 2babA1 GLU 257 H 0.04 0.07 -0.05 -0.55 8.60 8.12 2babA1 GLU 257 HA 0.20 0.11 0.43 -0.75 4.29 4.27 2babA1 GLU 257 HB2 0.12 0.09 0.01 -0.04 2.09 2.26 2babA1 GLU 257 HB3 0.13 0.15 0.13 -0.04 1.99 2.36 2babA1 GLU 257 HG2 0.06 0.00 -0.23 -0.04 2.34 2.13 2babA1 GLU 257 HG3 0.12 0.12 -0.06 -0.04 2.34 2.47 2babA1 LYS 258 H 0.02 0.03 -0.37 -0.55 8.42 7.55 2babA1 LYS 258 HA 0.05 0.11 0.42 -0.75 4.32 4.14 2babA1 LYS 258 HB2 0.01 0.11 0.03 -0.04 1.87 1.99 2babA1 LYS 258 HB3 0.08 0.03 0.00 -0.04 1.79 1.86 2babA1 LYS 258 HG2 -0.04 0.06 -0.03 -0.04 1.46 1.42 2babA1 LYS 258 HG3 -0.12 -0.09 -0.04 -0.04 1.46 1.17 2babA1 LYS 258 HD2 -0.38 -0.06 0.02 -0.04 1.69 1.23 2babA1 LYS 258 HD3 -0.14 0.03 -0.00 -0.04 1.68 1.54 2babA1 LYS 258 HE2 -0.14 0.05 -0.02 -0.04 2.99 2.84 2babA1 LYS 258 HE3 -0.50 -0.02 -0.03 -0.04 2.99 2.40 2babA1 PHE 259 H 0.15 0.26 -0.33 -0.55 8.34 7.87 2babA1 PHE 259 HA -0.83 0.03 0.35 -0.75 4.62 3.41 2babA1 PHE 259 HB2 -0.06 -0.04 -0.05 -0.04 3.15 2.95 2babA1 PHE 259 HB3 -0.07 0.21 0.09 -0.04 3.06 3.25 2babA1 PHE 259 HD2 -0.01 0.02 -0.12 -0.04 7.28 7.13 2babA1 PHE 259 HE2 0.11 -0.01 -0.13 -0.04 7.38 7.31 2babA1 PHE 259 HZ 0.05 0.03 -0.14 -0.04 7.32 7.22 2babA1 LEU 260 H 0.03 0.33 -0.48 -0.55 8.37 7.70 2babA1 LEU 260 HA -0.23 -0.05 0.32 -0.75 4.35 3.64 2babA1 LEU 260 HB2 0.01 0.19 0.08 -0.04 1.64 1.88 2babA1 LEU 260 HB3 -0.02 -0.03 0.01 -0.04 1.64 1.56 2babA1 LEU 260 HG 0.23 0.08 0.08 -0.04 1.64 1.99 2babA1 LEU 260 HD13 0.11 -0.01 -0.02 -0.04 0.93 0.97 2babA1 LEU 260 HD23 0.16 -0.01 -0.24 -0.04 0.89 0.76 2babA1 ASP 261 H -0.10 0.31 -0.38 -0.55 8.40 7.68 2babA1 ASP 261 HA -0.05 0.07 0.40 -0.75 4.63 4.29 2babA1 ASP 261 HB2 0.10 0.15 0.08 -0.04 2.71 2.99 2babA1 ASP 261 HB3 0.05 -0.03 0.10 -0.04 2.70 2.78 2babA1 TYR 262 H -0.55 0.35 -0.34 -0.55 8.29 7.20 2babA1 TYR 262 HA -0.07 0.25 0.88 -0.75 4.56 4.86 2babA1 TYR 262 HB2 -0.04 0.00 -0.10 -0.04 3.06 2.89 2babA1 TYR 262 HB3 -0.04 0.02 -0.13 -0.04 2.98 2.79 2babA1 TYR 262 HD2 -0.00 -0.05 -0.16 -0.04 7.15 6.90 2babA1 TYR 262 HE2 0.14 -0.07 -0.22 -0.04 6.85 6.65 2babA1 SER 263 H -0.32 0.40 -0.00 -0.55 8.46 7.98 2babA1 SER 263 HA -0.16 0.22 1.05 -0.75 4.49 4.85 2babA1 SER 263 HB2 -0.55 -0.05 -0.01 -0.04 3.95 3.30 2babA1 SER 263 HB3 -1.29 0.00 -0.17 -0.04 3.93 2.43 2babA1 ASP 264 H -0.06 0.39 0.23 -0.55 8.40 8.42 2babA1 ASP 264 HA -0.06 0.16 0.67 -0.75 4.63 4.65 2babA1 ASP 264 HB2 -0.01 -0.00 0.17 -0.04 2.71 2.83 2babA1 ASP 264 HB3 -0.01 0.02 0.17 -0.04 2.70 2.84 2babA1 ALA 265 H -0.14 0.51 -0.38 -0.55 8.40 7.84 2babA1 ALA 265 HA 0.02 -0.06 0.23 -0.75 4.34 3.78 2babA1 ALA 265 HB3 -0.08 0.00 0.02 -0.04 1.41 1.31 2babA1 ASP 266 H 0.01 0.05 0.17 -0.55 8.40 8.09 2babA1 ASP 266 HA -0.03 0.24 0.62 -0.75 4.63 4.71 2babA1 ASP 266 HB2 -0.03 -0.07 0.22 -0.04 2.71 2.79 2babA1 ASP 266 HB3 -0.01 0.16 0.15 -0.04 2.70 2.96 2babA1 ASP 267 H -0.04 0.18 0.16 -0.55 8.40 8.15 2babA1 ASP 267 HA -0.04 0.17 0.30 -0.75 4.63 4.30 2babA1 ASP 267 HB2 -0.04 -0.03 0.14 -0.04 2.71 2.74 2babA1 ASP 267 HB3 -0.03 0.05 -0.02 -0.04 2.70 2.66 2babA1 ASP 268 H -0.08 0.09 -0.05 -0.55 8.40 7.81 2babA1 ASP 268 HA -0.00 0.12 0.47 -0.75 4.63 4.47 2babA1 ASP 268 HB2 -0.16 -0.03 0.05 -0.04 2.71 2.52 2babA1 ASP 268 HB3 -0.29 0.07 -0.06 -0.04 2.70 2.39 2babA1 GLU 269 H -0.20 0.04 -0.32 -0.55 8.60 7.58 2babA1 GLU 269 HA -1.18 0.05 0.36 -0.75 4.29 2.77 2babA1 GLU 269 HB2 -0.08 0.03 0.05 -0.04 2.09 2.04 2babA1 GLU 269 HB3 -0.04 0.06 -0.07 -0.04 1.99 1.90 2babA1 GLU 269 HG2 -0.19 0.04 -0.03 -0.04 2.34 2.12 2babA1 GLU 269 HG3 -0.12 -0.05 -0.01 -0.04 2.34 2.12 2babA1 ARG 270 H -0.11 0.58 -0.23 -0.55 8.46 8.14 2babA1 ARG 270 HA 0.00 0.01 0.30 -0.75 4.34 3.90 2babA1 ARG 270 HB2 -0.04 0.06 0.07 -0.04 1.90 1.95 2babA1 ARG 270 HB3 -0.02 -0.02 -0.04 -0.04 1.80 1.68 2babA1 ARG 270 HG2 -0.02 -0.06 -0.01 -0.04 1.67 1.53 2babA1 ARG 270 HG3 -0.04 0.18 -0.12 -0.04 1.67 1.66 2babA1 ARG 270 HD2 -0.02 -0.04 -0.03 -0.04 3.22 3.08 2babA1 ARG 270 HD3 -0.03 0.04 -0.01 -0.04 3.22 3.18 2babA1 GLU 271 H -0.07 0.45 -0.27 -0.55 8.60 8.16 2babA1 GLU 271 HA -0.08 0.04 0.36 -0.75 4.29 3.86 2babA1 GLU 271 HB2 -0.04 0.06 0.11 -0.04 2.09 2.17 2babA1 GLU 271 HB3 0.06 -0.01 0.16 -0.04 1.99 2.16 2babA1 GLU 271 HG2 -0.54 -0.00 -0.25 -0.04 2.34 1.50 2babA1 GLU 271 HG3 -0.16 -0.02 -0.00 -0.04 2.34 2.12 2babA1 TYR 272 H 0.01 0.65 -0.05 -0.55 8.29 8.35 2babA1 TYR 272 HA 0.08 0.07 0.46 -0.75 4.56 4.42 2babA1 TYR 272 HB2 -0.58 0.13 0.12 -0.04 3.06 2.69 2babA1 TYR 272 HB3 -0.74 -0.06 -0.01 -0.04 2.98 2.13 2babA1 TYR 272 HD2 -0.60 0.05 0.06 -0.04 7.15 6.62 2babA1 TYR 272 HE2 -0.15 -0.00 -0.08 -0.04 6.85 6.58 2babA1 PHE 273 H -0.10 0.65 0.02 -0.55 8.34 8.36 2babA1 PHE 273 HA 0.35 -0.05 0.24 -0.75 4.62 4.41 2babA1 PHE 273 HB2 0.10 0.19 -0.01 -0.04 3.15 3.39 2babA1 PHE 273 HB3 0.14 -0.19 -0.30 -0.04 3.06 2.67 2babA1 PHE 273 HD2 0.22 0.01 -0.16 -0.04 7.28 7.31 2babA1 PHE 273 HE2 -0.18 0.01 -0.09 -0.04 7.38 7.08 2babA1 PHE 273 HZ -1.30 0.05 -0.09 -0.04 7.32 5.94 2babA1 SER 274 H 0.15 0.37 -0.54 -0.55 8.46 7.89 2babA1 SER 274 HA 0.11 -0.00 0.48 -0.75 4.49 4.32 2babA1 SER 274 HB2 0.03 0.21 0.08 -0.04 3.95 4.22 2babA1 SER 274 HB3 0.03 -0.09 0.08 -0.04 3.93 3.90 2babA1 LYS 275 H 0.21 0.57 -0.40 -0.55 8.42 8.25 2babA1 LYS 275 HA 0.01 0.08 0.62 -0.75 4.32 4.27 2babA1 LYS 275 HB2 0.29 0.13 0.11 -0.04 1.87 2.36 2babA1 LYS 275 HB3 0.00 -0.19 0.14 -0.04 1.79 1.70 2babA1 LYS 275 HG2 -0.01 -0.06 0.02 -0.04 1.46 1.37 2babA1 LYS 275 HG3 0.01 0.27 0.10 -0.04 1.46 1.80 2babA1 LYS 275 HD2 0.20 -0.02 0.05 -0.04 1.69 1.88 2babA1 LYS 275 HD3 0.09 -0.14 0.02 -0.04 1.68 1.61 2babA1 LYS 275 HE2 -0.53 0.09 -0.13 -0.04 2.99 2.39 2babA1 LYS 275 HE3 -0.36 -0.04 -0.05 -0.04 2.99 2.49 2babA1 ILE 276 H 0.09 0.35 -0.27 -0.55 8.25 7.88 2babA1 ILE 276 HA -0.29 0.09 0.46 -0.75 4.18 3.68 2babA1 ILE 276 HB 0.05 0.02 0.15 -0.04 1.89 2.07 2babA1 ILE 276 HG12 -0.27 -0.00 -0.06 -0.04 1.49 1.11 2babA1 ILE 276 HG13 0.19 0.09 0.05 -0.04 1.21 1.50 2babA1 ILE 276 HG23 -0.09 -0.04 -0.07 -0.04 0.93 0.68 2babA1 ILE 276 HD13 0.11 -0.05 0.02 -0.04 0.88 0.92 2babA1 ILE 277 H -0.40 0.71 0.51 -0.55 8.25 8.52 2babA1 ILE 277 HA -0.12 0.19 0.91 -0.75 4.18 4.40 2babA1 ILE 277 HB -0.27 -0.03 0.14 -0.04 1.89 1.68 2babA1 ILE 277 HG12 -0.49 0.07 0.07 -0.04 1.49 1.09 2babA1 ILE 277 HG13 -1.14 -0.01 -0.19 -0.04 1.21 -0.17 2babA1 ILE 277 HG23 -0.14 0.05 -0.05 -0.04 0.93 0.75 2babA1 ILE 277 HD13 -0.17 -0.02 -0.08 -0.04 0.88 0.56 2babA1 HIS 278 H -0.38 0.25 0.20 -0.55 8.41 7.94 2babA1 HIS 278 HA -0.27 0.35 0.76 -0.75 4.63 4.71 2babA1 HIS 278 HB2 -0.55 0.09 -0.02 -0.04 3.26 2.75 2babA1 HIS 278 HB3 -0.40 -0.05 -0.34 -0.04 3.20 2.36 2babA1 HIS 278 HD2 -0.03 0.22 -0.24 -0.04 6.97 6.88 2babA1 HIS 278 HE1 0.12 0.03 -0.06 -0.04 7.75 7.80 2babA1 GLN 279 H 0.08 0.83 0.30 -0.55 8.47 9.14 2babA1 GLN 279 HA 0.06 0.06 0.80 -0.75 4.36 4.53 2babA1 GLN 279 HB2 0.30 -0.06 0.02 -0.04 2.15 2.37 2babA1 GLN 279 HB3 0.15 -0.02 0.01 -0.04 2.02 2.12 2babA1 GLN 279 HG2 0.26 0.05 -0.10 -0.04 2.40 2.56 2babA1 GLN 279 HG3 0.27 0.15 -0.06 -0.04 2.39 2.71 2babA1 GLN 279 HE21 0.16 -0.07 -0.02 -0.04 6.97 7.01 2babA1 GLN 279 HE22 0.07 0.16 -0.13 -0.04 7.69 7.75 2babA1 GLN 280 H 0.11 0.10 0.15 -0.55 8.47 8.29 2babA1 GLN 280 HA 0.22 0.32 0.88 -0.75 4.36 5.03 2babA1 GLN 280 HB2 0.10 -0.15 0.22 -0.04 2.15 2.27 2babA1 GLN 280 HB3 0.11 0.03 0.08 -0.04 2.02 2.20 2babA1 GLN 280 HG2 0.18 0.07 -0.08 -0.04 2.40 2.53 2babA1 GLN 280 HG3 0.05 -0.01 -0.16 -0.04 2.39 2.23 2babA1 GLN 280 HE21 0.03 0.02 -0.03 -0.04 6.97 6.95 2babA1 GLN 280 HE22 -0.02 0.00 -0.04 -0.04 7.69 7.59 2babA1 TYR 281 H 0.30 0.47 0.11 -0.55 8.29 8.61 2babA1 TYR 281 HA -0.01 0.19 0.84 -0.75 4.56 4.84 2babA1 TYR 281 HB2 -0.24 -0.00 -0.00 -0.04 3.06 2.77 2babA1 TYR 281 HB3 -0.22 -0.06 0.15 -0.04 2.98 2.80 2babA1 TYR 281 HD2 -0.82 0.02 -0.04 -0.04 7.15 6.27 2babA1 TYR 281 HE2 -0.25 0.01 -0.19 -0.04 6.85 6.38 2babA1 MET 282 H 0.05 0.71 0.44 -0.55 8.47 9.12 2babA1 MET 282 HA -0.05 0.30 1.15 -0.75 4.52 5.16 2babA1 MET 282 HB2 0.00 -0.07 -0.06 -0.04 2.15 1.98 2babA1 MET 282 HB3 -0.02 0.00 0.05 -0.04 2.03 2.02 2babA1 MET 282 HG2 -0.08 0.03 -0.35 -0.04 2.63 2.19 2babA1 MET 282 HG3 -0.08 -0.02 -0.27 -0.04 2.56 2.15 2babA1 MET 282 HE3 -0.04 -0.01 -0.19 -0.04 2.10 1.82 2babA1 VAL 283 H -0.11 0.67 0.47 -0.55 8.24 8.72 2babA1 VAL 283 HA -0.39 0.47 1.10 -0.75 4.13 4.56 2babA1 VAL 283 HB 0.07 -0.07 0.23 -0.04 2.12 2.31 2babA1 VAL 283 HG13 -0.26 0.01 -0.06 -0.04 0.97 0.63 2babA1 VAL 283 HG23 -0.09 0.03 -0.07 -0.04 0.95 0.79 2babA1 ASP 284 H -0.24 0.44 0.35 -0.55 8.40 8.40 2babA1 ASP 284 HA -0.09 0.25 1.11 -0.75 4.63 5.15 2babA1 ASP 284 HB2 -0.09 -0.03 0.19 -0.04 2.71 2.73 2babA1 ASP 284 HB3 -0.07 0.03 0.03 -0.04 2.70 2.65 2babA1 ALA 285 H -0.05 0.57 0.24 -0.55 8.40 8.61 2babA1 ALA 285 HA -0.09 0.14 0.77 -0.75 4.34 4.41 2babA1 ALA 285 HB3 -0.11 -0.02 0.06 -0.04 1.41 1.29 2babA1 CYS 286 H -0.09 0.75 0.31 -0.55 8.50 8.92 2babA1 CYS 286 HA -0.09 0.17 1.07 -0.75 4.58 4.98 2babA1 CYS 286 HB2 -0.04 0.10 0.09 -0.04 2.97 3.07 2babA1 CYS 286 HB3 -0.04 0.04 -0.01 -0.04 2.97 2.93 2babA1 LEU 287 H -0.06 0.64 0.41 -0.55 8.37 8.81 2babA1 LEU 287 HA 0.03 0.25 0.77 -0.75 4.35 4.66 2babA1 LEU 287 HB2 -0.01 -0.11 0.16 -0.04 1.64 1.64 2babA1 LEU 287 HB3 0.04 0.06 0.02 -0.04 1.64 1.72 2babA1 LEU 287 HG -0.14 -0.09 -0.12 -0.04 1.64 1.25 2babA1 LEU 287 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.86 2babA1 LEU 287 HD23 -0.01 0.04 -0.15 -0.04 0.89 0.74 2babA1 VAL 288 H 0.15 0.36 0.15 -0.55 8.24 8.35 2babA1 VAL 288 HA 0.06 0.01 1.09 -0.75 4.13 4.52 2babA1 VAL 288 HB 0.07 0.27 -0.28 -0.04 2.12 2.14 2babA1 VAL 288 HG13 -0.00 -0.05 -0.31 -0.04 0.97 0.57 2babA1 VAL 288 HG23 0.14 -0.01 -0.17 -0.04 0.95 0.86 2babA1 LYS 289 H 0.07 0.57 0.13 -0.55 8.42 8.64 2babA1 LYS 289 HA 0.12 0.09 0.78 -0.75 4.32 4.56 2babA1 LYS 289 HB2 0.05 0.09 0.03 -0.04 1.87 2.00 2babA1 LYS 289 HB3 0.06 -0.06 0.05 -0.04 1.79 1.80 2babA1 LYS 289 HG2 0.07 -0.01 0.03 -0.04 1.46 1.51 2babA1 LYS 289 HG3 0.05 -0.02 -0.08 -0.04 1.46 1.36 2babA1 LYS 289 HD2 0.03 0.03 -0.05 -0.04 1.69 1.66 2babA1 LYS 289 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.65 2babA1 LYS 289 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 2babA1 LYS 289 HE3 0.02 0.01 -0.03 -0.04 2.99 2.94 2babA1 GLU 290 H 0.11 0.04 0.12 -0.55 8.60 8.32 2babA1 GLU 290 HA 0.13 0.00 0.34 -0.75 4.29 4.00 2babA1 GLU 290 HB2 0.10 0.00 0.19 -0.04 2.09 2.34 2babA1 GLU 290 HB3 0.10 0.00 0.20 -0.04 1.99 2.26 2babA1 GLU 290 HG2 0.06 0.00 0.05 -0.04 2.34 2.41 2babA1 GLU 290 HG3 0.06 0.00 -0.16 -0.04 2.34 2.20 2babA1 TYR 291 H 0.25 -0.02 -0.10 -0.55 8.29 7.86 2babA1 TYR 291 HA 0.05 0.10 0.13 -0.75 4.56 4.08 2babA1 TYR 291 HB2 0.05 -0.03 0.14 -0.04 3.06 3.18 2babA1 TYR 291 HB3 0.05 -0.05 0.04 -0.04 2.98 2.98 2babA1 TYR 291 HD2 0.10 0.03 -0.04 -0.04 7.15 7.20 2babA1 TYR 291 HE2 0.09 0.06 -0.15 -0.04 6.85 6.80 2babA1 PRO 292 HA -0.33 0.10 0.49 -0.51 4.44 4.19 2babA1 PRO 292 HB2 -0.43 -0.01 -0.03 -0.04 2.28 1.78 2babA1 PRO 292 HB3 -0.82 0.07 0.10 -0.04 2.02 1.33 2babA1 PRO 292 HG2 -0.43 -0.05 -0.04 -0.04 2.03 1.47 2babA1 PRO 292 HG3 -0.40 0.01 -0.01 -0.04 2.03 1.59 2babA1 PRO 292 HD2 -0.55 0.04 0.12 -0.04 3.68 3.25 2babA1 PRO 292 HD3 -0.32 0.22 0.07 -0.04 3.65 3.58 2babA1 THR 293 H -0.21 0.13 0.17 -0.55 8.28 7.81 2babA1 THR 293 HA -0.16 0.24 0.79 -0.75 4.39 4.50 2babA1 THR 293 HB -0.02 -0.03 0.13 -0.04 4.32 4.35 2babA1 THR 293 HG23 0.03 0.02 -0.05 -0.04 1.22 1.18 2babA1 ILE 294 H -0.61 0.25 -0.05 -0.55 8.25 7.29 2babA1 ILE 294 HA -0.19 0.10 0.57 -0.75 4.18 3.90 2babA1 ILE 294 HB -0.11 0.10 -0.42 -0.04 1.89 1.41 2babA1 ILE 294 HG12 -0.09 0.09 -0.24 -0.04 1.49 1.20 2babA1 ILE 294 HG13 -0.05 -0.01 -0.19 -0.04 1.21 0.92 2babA1 ILE 294 HG23 -0.10 -0.00 -0.20 -0.04 0.93 0.59 2babA1 ILE 294 HD13 -0.05 -0.01 -0.22 -0.04 0.88 0.57 2babA1 SER 295 H -0.02 0.46 0.32 -0.55 8.46 8.67 2babA1 SER 295 HA -0.11 0.06 0.74 -0.75 4.49 4.42 2babA1 SER 295 HB2 -0.02 0.10 0.27 -0.04 3.95 4.26 2babA1 SER 295 HB3 -0.14 0.16 0.29 -0.04 3.93 4.20 2babA1 GLY 296 H -1.06 0.32 0.33 -0.55 8.43 7.48 2babA1 GLY 296 HA2 -0.35 0.25 1.01 -0.51 4.01 4.41 2babA1 GLY 296 HA3 -0.76 0.04 0.29 -0.51 4.01 3.07 2babA1 TYR 297 H -0.26 0.59 0.43 -0.55 8.29 8.50 2babA1 TYR 297 HA -0.19 0.24 1.03 -0.75 4.56 4.89 2babA1 TYR 297 HB2 -0.91 0.01 0.16 -0.04 3.06 2.28 2babA1 TYR 297 HB3 -0.13 -0.05 0.04 -0.04 2.98 2.79 2babA1 TYR 297 HD2 -0.25 0.01 -0.08 -0.04 7.15 6.79 2babA1 TYR 297 HE2 -0.08 0.05 -0.18 -0.04 6.85 6.60 2babA1 VAL 298 H 0.08 0.70 0.18 -0.55 8.24 8.65 2babA1 VAL 298 HA 0.12 0.41 1.06 -0.75 4.13 4.96 2babA1 VAL 298 HB 0.13 0.06 0.20 -0.04 2.12 2.47 2babA1 VAL 298 HG13 0.16 -0.03 -0.20 -0.04 0.97 0.86 2babA1 VAL 298 HG23 -0.24 0.03 -0.41 -0.04 0.95 0.29 2babA1 PRO 299 HA 0.17 0.06 0.44 -0.51 4.44 4.59 2babA1 PRO 299 HB2 0.23 -0.01 0.04 -0.04 2.28 2.50 2babA1 PRO 299 HB3 0.16 0.02 0.06 -0.04 2.02 2.23 2babA1 PRO 299 HG2 0.25 0.04 0.03 -0.04 2.03 2.31 2babA1 PRO 299 HG3 0.32 0.05 0.03 -0.04 2.03 2.38 2babA1 PRO 299 HD2 0.36 0.21 0.18 -0.04 3.68 4.39 2babA1 PRO 299 HD3 0.35 0.18 -0.33 -0.04 3.65 3.81 2babA1 ASP 300 H 0.17 0.20 -0.18 -0.55 8.40 8.04 2babA1 ASP 300 HA 0.11 0.03 0.43 -0.75 4.63 4.45 2babA1 ASP 300 HB2 0.14 0.06 0.05 -0.04 2.71 2.91 2babA1 ASP 300 HB3 0.09 0.06 0.00 -0.04 2.70 2.81 2babA1 ASN 301 H 0.14 0.44 -0.28 -0.55 8.53 8.28 2babA1 ASN 301 HA 0.10 0.09 0.63 -0.75 4.76 4.82 2babA1 ASN 301 HB2 0.18 0.16 0.08 -0.04 2.88 3.27 2babA1 ASN 301 HB3 0.21 0.01 -0.12 -0.04 2.79 2.86 2babA1 ASN 301 HD21 0.26 -0.05 0.02 -0.04 7.03 7.22 2babA1 ASN 301 HD22 0.37 0.56 0.07 -0.04 7.74 8.71 2babA1 MET 302 H 0.13 0.39 -0.41 -0.55 8.47 8.03 2babA1 MET 302 HA 0.14 0.14 0.59 -0.75 4.52 4.63 2babA1 MET 302 HB2 0.10 0.12 0.08 -0.04 2.15 2.41 2babA1 MET 302 HB3 0.03 -0.14 0.06 -0.04 2.03 1.93 2babA1 MET 302 HG2 0.08 -0.02 -0.10 -0.04 2.63 2.55 2babA1 MET 302 HG3 0.13 0.17 -0.09 -0.04 2.56 2.72 2babA1 MET 302 HE3 0.24 0.05 -0.11 -0.04 2.10 2.24 2babA1 ARG 303 H 0.12 0.26 -0.27 -0.55 8.46 8.01 2babA1 ARG 303 HA 0.14 0.04 0.49 -0.75 4.34 4.26 2babA1 ARG 303 HB2 0.06 0.08 0.06 -0.04 1.90 2.06 2babA1 ARG 303 HB3 0.05 -0.10 0.05 -0.04 1.80 1.76 2babA1 ARG 303 HG2 0.09 -0.04 0.02 -0.04 1.67 1.70 2babA1 ARG 303 HG3 0.09 0.14 0.10 -0.04 1.67 1.96 2babA1 ARG 303 HD2 0.06 -0.04 0.02 -0.04 3.22 3.22 2babA1 ARG 303 HD3 0.07 -0.03 0.02 -0.04 3.22 3.24 2babA1 PRO 304 HA -0.52 0.12 0.35 -0.51 4.44 3.89 2babA1 PRO 304 HB2 -0.20 0.06 -0.01 -0.04 2.28 2.09 2babA1 PRO 304 HB3 -0.84 0.01 0.05 -0.04 2.02 1.20 2babA1 PRO 304 HG2 0.03 0.02 0.07 -0.04 2.03 2.12 2babA1 PRO 304 HG3 -0.09 -0.03 0.09 -0.04 2.03 1.97 2babA1 PRO 304 HD2 0.05 0.08 0.20 -0.04 3.68 3.97 2babA1 PRO 304 HD3 0.17 0.16 0.25 -0.04 3.65 4.19 2babA1 GLU 305 H -0.08 0.06 -0.31 -0.55 8.60 7.73 2babA1 GLU 305 HA -0.19 0.09 0.40 -0.75 4.29 3.84 2babA1 GLU 305 HB2 0.01 -0.01 -0.03 -0.04 2.09 2.02 2babA1 GLU 305 HB3 0.02 0.05 0.05 -0.04 1.99 2.07 2babA1 GLU 305 HG2 0.06 0.03 0.01 -0.04 2.34 2.40 2babA1 GLU 305 HG3 0.13 0.03 -0.00 -0.04 2.34 2.45 2babA1 ARG 306 H -0.04 0.50 -0.55 -0.55 8.46 7.82 2babA1 ARG 306 HA 0.15 0.17 0.78 -0.75 4.34 4.68 2babA1 ARG 306 HB2 0.09 0.11 0.02 -0.04 1.90 2.09 2babA1 ARG 306 HB3 0.11 -0.06 0.17 -0.04 1.80 1.99 2babA1 ARG 306 HG2 0.03 -0.18 -0.26 -0.04 1.67 1.22 2babA1 ARG 306 HG3 0.03 0.19 0.01 -0.04 1.67 1.86 2babA1 ARG 306 HD2 0.03 0.11 -0.03 -0.04 3.22 3.29 2babA1 ARG 306 HD3 -0.02 -0.06 -0.08 -0.04 3.22 3.02 2babA1 LEU 307 H -0.16 0.29 -0.29 -0.55 8.37 7.67 2babA1 LEU 307 HA 0.05 -0.00 0.36 -0.75 4.35 4.01 2babA1 LEU 307 HB2 -0.28 0.09 0.09 -0.04 1.64 1.50 2babA1 LEU 307 HB3 -0.17 -0.00 0.00 -0.04 1.64 1.42 2babA1 LEU 307 HG 0.02 0.10 -0.28 -0.04 1.64 1.43 2babA1 LEU 307 HD13 0.11 -0.06 -0.17 -0.04 0.93 0.77 2babA1 LEU 307 HD23 -0.01 -0.03 -0.31 -0.04 0.89 0.49 2babA1 GLY 308 H 0.08 0.15 0.30 -0.55 8.43 8.40 2babA1 GLY 308 HA2 0.02 0.05 0.40 -0.51 4.01 3.97 2babA1 GLY 308 HA3 -0.06 0.05 0.66 -0.51 4.01 4.15 2babA1 HIS 309 H 0.12 0.52 -0.16 -0.55 8.41 8.34 2babA1 HIS 309 HA 0.06 0.02 0.65 -0.75 4.63 4.61 2babA1 HIS 309 HB2 0.09 0.24 0.14 -0.04 3.26 3.69 2babA1 HIS 309 HB3 0.13 0.00 0.03 -0.04 3.20 3.32 2babA1 HIS 309 HD2 0.03 0.07 -0.01 -0.04 6.97 7.01 2babA1 HIS 309 HE1 0.00 -0.03 -0.01 -0.04 7.75 7.67 2babA1 VAL 310 H 0.25 0.09 0.10 -0.55 8.24 8.13 2babA1 VAL 310 HA 0.19 0.17 0.48 -0.75 4.13 4.23 2babA1 VAL 310 HB 0.41 -0.01 0.09 -0.04 2.12 2.56 2babA1 VAL 310 HG13 0.35 -0.02 -0.10 -0.04 0.97 1.16 2babA1 VAL 310 HG23 0.12 0.01 -0.01 -0.04 0.95 1.03 2babA1 MET 311 H 0.21 0.62 0.49 -0.55 8.47 9.23 2babA1 MET 311 HA 0.16 0.12 0.77 -0.75 4.52 4.82 2babA1 MET 311 HB2 0.16 0.11 0.14 -0.04 2.15 2.52 2babA1 MET 311 HB3 0.12 -0.17 0.02 -0.04 2.03 1.96 2babA1 MET 311 HG2 0.16 0.10 -0.35 -0.04 2.63 2.50 2babA1 MET 311 HG3 0.18 0.21 0.05 -0.04 2.56 2.95 2babA1 MET 311 HE3 0.15 0.01 -0.02 -0.04 2.10 2.20 2babA1 VAL 312 H 0.17 0.30 0.30 -0.55 8.24 8.47 2babA1 VAL 312 HA -0.27 0.34 0.82 -0.75 4.13 4.26 2babA1 VAL 312 HB -0.30 0.00 -0.13 -0.04 2.12 1.65 2babA1 VAL 312 HG13 -0.05 -0.01 -0.13 -0.04 0.97 0.74 2babA1 VAL 312 HG23 -0.83 0.01 -0.04 -0.04 0.95 0.05 2babA1 TYR 313 H -0.50 0.55 0.40 -0.55 8.29 8.18 2babA1 TYR 313 HA 0.26 0.21 0.68 -0.75 4.56 4.95 2babA1 TYR 313 HB2 0.07 0.07 0.07 -0.04 3.06 3.24 2babA1 TYR 313 HB3 0.11 -0.04 0.13 -0.04 2.98 3.15 2babA1 TYR 313 HD2 0.04 -0.02 -0.25 -0.04 7.15 6.88 2babA1 TYR 313 HE2 -0.25 0.07 -0.07 -0.04 6.85 6.57 2babA1 TYR 314 H 0.38 0.64 0.29 -0.55 8.29 9.05 2babA1 TYR 314 HA -0.00 0.08 0.66 -0.75 4.56 4.54 2babA1 TYR 314 HB2 0.11 0.01 -0.07 -0.04 3.06 3.06 2babA1 TYR 314 HB3 0.20 -0.05 0.22 -0.04 2.98 3.32 2babA1 TYR 314 HD2 0.05 0.02 -0.08 -0.04 7.15 7.11 2babA1 TYR 314 HE2 -0.05 0.04 -0.07 -0.04 6.85 6.74 2babA1 HIS 315 H 0.24 0.18 0.16 -0.55 8.41 8.44 2babA1 HIS 315 HA -0.16 0.11 0.60 -0.75 4.63 4.43 2babA1 HIS 315 HB2 -0.06 0.11 -0.30 -0.04 3.26 2.97 2babA1 HIS 315 HB3 -0.03 -0.06 -0.02 -0.04 3.20 3.05 2babA1 HIS 315 HD2 -0.60 0.04 -0.23 -0.04 6.97 6.13 2babA1 HIS 315 HE1 0.04 0.03 -0.22 -0.04 7.75 7.56 2babA1 ARG 316 H -0.46 0.26 0.12 -0.55 8.46 7.83 2babA1 ARG 316 HA -0.61 0.16 0.54 -0.75 4.34 3.67 2babA1 ARG 316 HB2 -1.52 -0.03 0.03 -0.04 1.90 0.33 2babA1 ARG 316 HB3 -0.73 0.05 0.16 -0.04 1.80 1.24 2babA1 ARG 316 HG2 -2.36 0.01 -0.17 -0.04 1.67 -0.90 2babA1 ARG 316 HG3 -0.88 -0.01 0.03 -0.04 1.67 0.77 2babA1 ARG 316 HD2 -0.28 -0.08 0.05 -0.04 3.22 2.87 2babA1 ARG 316 HD3 -0.32 -0.03 0.11 -0.04 3.22 2.93 2babA1 TRP 317 H -0.12 0.18 0.02 -0.55 7.97 7.50 2babA1 TRP 317 HA -0.06 0.15 0.89 -0.75 4.62 4.84 2babA1 TRP 317 HB2 0.02 0.04 0.21 -0.04 3.23 3.46 2babA1 TRP 317 HB3 0.00 -0.05 0.09 -0.04 3.23 3.23 2babA1 TRP 317 HD1 0.04 -0.05 0.03 -0.04 7.22 7.21 2babA1 TRP 317 HE1 0.11 0.10 -0.20 -0.04 10.20 10.17 2babA1 TRP 317 HE3 0.00 -0.05 0.08 -0.04 7.59 7.58 2babA1 TRP 317 HZ2 0.09 0.19 0.15 -0.04 7.44 7.84 2babA1 TRP 317 HZ3 0.03 -0.02 0.07 -0.04 7.13 7.16 2babA1 TRP 317 HH2 0.06 -0.01 0.16 -0.04 7.19 7.36 2babA1 ALA 318 H 0.04 0.25 -0.00 -0.55 8.40 8.14 2babA1 ALA 318 HA -0.05 0.14 0.12 -0.75 4.34 3.79 2babA1 ALA 318 HB3 0.13 0.02 0.00 -0.04 1.41 1.52 2babA1 ASP 319 H 0.15 0.01 -0.26 -0.55 8.40 7.76 2babA1 ASP 319 HA 0.07 0.14 0.32 -0.75 4.63 4.41 2babA1 ASP 319 HB2 0.02 0.01 0.06 -0.04 2.71 2.76 2babA1 ASP 319 HB3 0.07 -0.02 0.05 -0.04 2.70 2.75 2babA1 ASP 320 H 0.06 0.30 -0.36 -0.55 8.40 7.85 2babA1 ASP 320 HA -0.16 0.23 0.95 -0.75 4.63 4.90 2babA1 ASP 320 HB2 -0.08 0.01 -0.08 -0.04 2.71 2.53 2babA1 ASP 320 HB3 -0.02 -0.00 0.13 -0.04 2.70 2.77 2babA1 PRO 321 HA -2.56 0.19 0.43 -0.51 4.44 1.99 2babA1 PRO 321 HB2 -0.33 -0.02 0.12 -0.04 2.28 2.01 2babA1 PRO 321 HB3 -0.33 0.09 0.08 -0.04 2.02 1.82 2babA1 PRO 321 HG2 -0.78 -0.00 -0.00 -0.04 2.03 1.21 2babA1 PRO 321 HG3 -0.29 0.04 0.06 -0.04 2.03 1.79 2babA1 PRO 321 HD2 -0.34 0.05 0.23 -0.04 3.68 3.57 2babA1 PRO 321 HD3 -0.24 0.27 0.07 -0.04 3.65 3.72 2babA1 HIS 322 H -0.30 0.01 -0.48 -0.55 8.41 7.10 2babA1 HIS 322 HA -0.03 0.22 0.85 -0.75 4.63 4.92 2babA1 HIS 322 HB2 -0.05 -0.02 0.02 -0.04 3.26 3.17 2babA1 HIS 322 HB3 0.03 -0.02 0.15 -0.04 3.20 3.32 2babA1 HIS 322 HD2 -0.03 0.19 -0.12 -0.04 6.97 6.97 2babA1 HIS 322 HE1 -0.04 -0.01 -0.01 -0.04 7.75 7.64 2babA1 GLN 323 H -0.07 0.39 -0.20 -0.55 8.47 8.04 2babA1 GLN 323 HA 0.27 0.11 0.74 -0.75 4.36 4.73 2babA1 GLN 323 HB2 0.20 0.28 0.19 -0.04 2.15 2.78 2babA1 GLN 323 HB3 0.42 -0.05 0.14 -0.04 2.02 2.49 2babA1 GLN 323 HG2 0.05 -0.05 -0.07 -0.04 2.40 2.30 2babA1 GLN 323 HG3 -0.08 -0.04 0.04 -0.04 2.39 2.27 2babA1 GLN 323 HE21 0.13 0.37 0.05 -0.04 6.97 7.48 2babA1 GLN 323 HE22 -0.08 -0.01 -0.01 -0.04 7.69 7.54 2babA1 ILE 324 H 0.17 0.06 0.12 -0.55 8.25 8.05 2babA1 ILE 324 HA -0.11 0.26 0.43 -0.75 4.18 4.02 2babA1 ILE 324 HB -0.13 -0.06 0.09 -0.04 1.89 1.75 2babA1 ILE 324 HG12 -0.49 -0.01 -0.01 -0.04 1.49 0.94 2babA1 ILE 324 HG13 -1.32 -0.03 -0.09 -0.04 1.21 -0.27 2babA1 ILE 324 HG23 -0.32 -0.03 -0.26 -0.04 0.93 0.27 2babA1 ILE 324 HD13 -0.74 0.01 -0.24 -0.04 0.88 -0.13 2babA1 ILE 325 H -0.02 0.84 0.41 -0.55 8.25 8.94 2babA1 ILE 325 HA -0.02 0.25 1.01 -0.75 4.18 4.66 2babA1 ILE 325 HB -0.01 -0.02 0.13 -0.04 1.89 1.95 2babA1 ILE 325 HG12 0.11 0.05 -0.19 -0.04 1.49 1.42 2babA1 ILE 325 HG13 -0.11 0.02 -0.04 -0.04 1.21 1.04 2babA1 ILE 325 HG23 0.03 0.01 -0.20 -0.04 0.93 0.73 2babA1 ILE 325 HD13 -0.21 0.01 -0.03 -0.04 0.88 0.60 2babA1 THR 326 H 0.07 0.24 0.25 -0.55 8.28 8.28 2babA1 THR 326 HA -0.07 0.37 1.21 -0.75 4.39 5.16 2babA1 THR 326 HB -0.28 0.06 0.03 -0.04 4.32 4.09 2babA1 THR 326 HG23 0.09 0.05 -0.05 -0.04 1.22 1.27 2babA1 THR 327 H -0.21 0.48 0.48 -0.55 8.28 8.48 2babA1 THR 327 HA 0.12 0.21 1.14 -0.75 4.39 5.10 2babA1 THR 327 HB 0.07 -0.01 0.15 -0.04 4.32 4.50 2babA1 THR 327 HG23 0.04 0.03 -0.05 -0.04 1.22 1.19 2babA1 TYR 328 H 0.19 0.40 0.39 -0.55 8.29 8.72 2babA1 TYR 328 HA -0.16 0.30 1.07 -0.75 4.56 5.02 2babA1 TYR 328 HB2 0.04 -0.04 0.14 -0.04 3.06 3.16 2babA1 TYR 328 HB3 -0.04 0.04 0.00 -0.04 2.98 2.95 2babA1 TYR 328 HD2 -0.32 0.08 -0.20 -0.04 7.15 6.67 2babA1 TYR 328 HE2 -0.03 0.01 -0.18 -0.04 6.85 6.61 2babA1 LEU 329 H -0.00 0.50 0.37 -0.55 8.37 8.70 2babA1 LEU 329 HA 0.19 0.15 0.71 -0.75 4.35 4.65 2babA1 LEU 329 HB2 0.10 0.03 -0.15 -0.04 1.64 1.57 2babA1 LEU 329 HB3 0.10 0.00 -0.39 -0.04 1.64 1.31 2babA1 LEU 329 HG 0.01 0.05 -0.03 -0.04 1.64 1.63 2babA1 LEU 329 HD13 0.03 -0.03 -0.29 -0.04 0.93 0.60 2babA1 LEU 329 HD23 0.01 0.05 -0.16 -0.04 0.89 0.74 2babA1 LEU 330 H 0.16 0.23 0.23 -0.55 8.37 8.44 2babA1 LEU 330 HA 0.20 0.22 1.06 -0.75 4.35 5.08 2babA1 LEU 330 HB2 0.18 0.02 0.17 -0.04 1.64 1.97 2babA1 LEU 330 HB3 0.17 -0.02 0.08 -0.04 1.64 1.83 2babA1 LEU 330 HG 0.05 0.02 -0.08 -0.04 1.64 1.60 2babA1 LEU 330 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.80 2babA1 LEU 330 HD23 0.05 0.07 0.00 -0.04 0.89 0.98 2babA1 ARG 331 H 0.12 0.53 0.37 -0.55 8.46 8.92 2babA1 ARG 331 HA 0.06 0.20 0.94 -0.75 4.34 4.78 2babA1 ARG 331 HB2 0.07 -0.01 0.15 -0.04 1.90 2.07 2babA1 ARG 331 HB3 0.05 0.12 0.21 -0.04 1.80 2.14 2babA1 ARG 331 HG2 0.03 0.02 -0.15 -0.04 1.67 1.53 2babA1 ARG 331 HG3 0.06 0.02 -0.15 -0.04 1.67 1.55 2babA1 ARG 331 HD2 0.01 -0.04 -0.12 -0.04 3.22 3.03 2babA1 ARG 331 HD3 0.05 -0.02 -0.09 -0.04 3.22 3.11 2babA1 ASN 332 H 0.11 0.13 0.09 -0.55 8.53 8.32 2babA1 ASN 332 HA 0.09 0.22 0.97 -0.75 4.76 5.29 2babA1 ASN 332 HB2 0.04 0.06 0.06 -0.04 2.88 3.00 2babA1 ASN 332 HB3 0.04 0.00 -0.10 -0.04 2.79 2.70 2babA1 ASN 332 HD21 0.04 0.04 -0.02 -0.04 7.03 7.05 2babA1 ASN 332 HD22 0.01 0.00 -0.15 -0.04 7.74 7.56 2babA1 HIS 333 H 0.17 0.43 0.13 -0.55 8.41 8.58 2babA1 HIS 333 HA 0.12 0.10 0.52 -0.75 4.63 4.61 2babA1 HIS 333 HB2 -0.04 0.14 -0.15 -0.04 3.26 3.17 2babA1 HIS 333 HB3 0.14 0.02 -0.04 -0.04 3.20 3.27 2babA1 HIS 333 HD2 -0.73 0.05 0.05 -0.04 6.97 6.29 2babA1 HIS 333 HE1 0.13 0.05 -0.04 -0.04 7.75 7.85 2babA1 PRO 334 HA 0.05 0.12 0.36 -0.51 4.44 4.45 2babA1 PRO 334 HB2 0.03 0.02 0.03 -0.04 2.28 2.31 2babA1 PRO 334 HB3 0.01 0.06 0.12 -0.04 2.02 2.17 2babA1 PRO 334 HG2 -0.07 0.00 0.07 -0.04 2.03 2.00 2babA1 PRO 334 HG3 -0.03 0.09 0.08 -0.04 2.03 2.12 2babA1 PRO 334 HD2 -0.93 0.05 0.18 -0.04 3.68 2.94 2babA1 PRO 334 HD3 -0.20 0.15 0.19 -0.04 3.65 3.75 2babA1 ASP 335 H 0.70 0.01 -0.36 -0.55 8.40 8.20 2babA1 ASP 335 HA 0.05 0.22 0.76 -0.75 4.63 4.91 2babA1 ASP 335 HB2 0.12 -0.03 -0.01 -0.04 2.71 2.75 2babA1 ASP 335 HB3 -0.08 0.03 0.15 -0.04 2.70 2.76 2babA1 TYR 336 H 0.29 0.56 -0.17 -0.55 8.29 8.42 2babA1 TYR 336 HA 0.01 0.14 0.76 -0.75 4.56 4.72 2babA1 TYR 336 HB2 0.02 -0.09 -0.08 -0.04 3.06 2.87 2babA1 TYR 336 HB3 -0.00 0.19 -0.03 -0.04 2.98 3.10 2babA1 TYR 336 HD2 -0.21 -0.10 -0.16 -0.04 7.15 6.63 2babA1 TYR 336 HE2 -0.24 -0.06 -0.09 -0.04 6.85 6.42 2babA1 ALA 337 H 0.12 0.11 0.11 -0.55 8.40 8.19 2babA1 ALA 337 HA 0.07 0.02 0.61 -0.75 4.34 4.29 2babA1 ALA 337 HB3 0.06 0.01 0.11 -0.04 1.41 1.54 2babA1 ASP 338 H 0.06 0.04 0.21 -0.55 8.40 8.16 2babA1 ASP 338 HA 0.07 0.13 0.53 -0.75 4.63 4.61 2babA1 ASP 338 HB2 0.04 -0.07 0.12 -0.04 2.71 2.76 2babA1 ASP 338 HB3 0.05 0.12 0.18 -0.04 2.70 3.01 2babA1 LYS 339 H 0.04 0.73 0.38 -0.55 8.42 9.02 2babA1 LYS 339 HA 0.02 0.09 0.63 -0.75 4.32 4.30 2babA1 LYS 339 HB2 0.02 -0.05 0.14 -0.04 1.87 1.93 2babA1 LYS 339 HB3 -0.01 -0.04 0.03 -0.04 1.79 1.73 2babA1 LYS 339 HG2 0.02 0.01 -0.09 -0.04 1.46 1.36 2babA1 LYS 339 HG3 -0.01 0.07 -0.18 -0.04 1.46 1.30 2babA1 LYS 339 HD2 -0.02 -0.06 -0.05 -0.04 1.69 1.52 2babA1 LYS 339 HD3 0.01 0.01 -0.21 -0.04 1.68 1.45 2babA1 LYS 339 HE2 0.00 0.05 -0.10 -0.04 2.99 2.90 2babA1 LYS 339 HE3 -0.04 0.24 -0.12 -0.04 2.99 3.03 2babA1 THR 340 H 0.00 0.11 0.18 -0.55 8.28 8.02 2babA1 THR 340 HA 0.01 0.18 0.60 -0.75 4.39 4.43 2babA1 THR 340 HB -0.00 -0.04 0.16 -0.04 4.32 4.39 2babA1 THR 340 HG23 0.01 0.06 0.06 -0.04 1.22 1.31 2babA1 GLN 341 H -0.00 0.21 0.17 -0.55 8.47 8.30 2babA1 GLN 341 HA -0.01 0.13 0.46 -0.75 4.36 4.17 2babA1 GLN 341 HB2 -0.01 -0.02 0.16 -0.04 2.15 2.24 2babA1 GLN 341 HB3 -0.02 0.05 -0.05 -0.04 2.02 1.96 2babA1 GLN 341 HG2 -0.03 0.02 0.00 -0.04 2.40 2.35 2babA1 GLN 341 HG3 -0.01 0.02 0.04 -0.04 2.39 2.40 2babA1 GLN 341 HE21 -0.02 0.04 0.01 -0.04 6.97 6.95 2babA1 GLN 341 HE22 -0.03 -0.01 0.00 -0.04 7.69 7.62 2babA1 GLU 342 H -0.01 0.06 -0.18 -0.55 8.60 7.92 2babA1 GLU 342 HA -0.02 0.13 0.29 -0.75 4.29 3.93 2babA1 GLU 342 HB2 -0.01 0.03 0.07 -0.04 2.09 2.13 2babA1 GLU 342 HB3 -0.01 -0.04 0.08 -0.04 1.99 1.97 2babA1 GLU 342 HG2 -0.02 0.02 -0.22 -0.04 2.34 2.08 2babA1 GLU 342 HG3 -0.02 0.03 0.00 -0.04 2.34 2.32 2babA1 GLU 343 H -0.02 0.04 -0.14 -0.55 8.60 7.94 2babA1 GLU 343 HA -0.03 0.11 0.46 -0.75 4.29 4.07 2babA1 GLU 343 HB2 -0.03 0.07 0.07 -0.04 2.09 2.16 2babA1 GLU 343 HB3 -0.02 -0.03 0.09 -0.04 1.99 2.00 2babA1 GLU 343 HG2 -0.02 -0.03 0.12 -0.04 2.34 2.38 2babA1 GLU 343 HG3 -0.04 0.13 -0.19 -0.04 2.34 2.21 2babA1 CYS 344 H -0.03 0.38 -0.31 -0.55 8.50 8.00 2babA1 CYS 344 HA -0.06 0.16 0.57 -0.75 4.58 4.49 2babA1 CYS 344 HB2 -0.02 0.03 0.08 -0.04 2.97 3.03 2babA1 CYS 344 HB3 -0.02 0.00 -0.04 -0.04 2.97 2.87 2babA1 ARG 345 H -0.03 0.58 -0.06 -0.55 8.46 8.40 2babA1 ARG 345 HA -0.04 0.01 0.42 -0.75 4.34 3.98 2babA1 ARG 345 HB2 -0.03 0.06 0.11 -0.04 1.90 1.99 2babA1 ARG 345 HB3 -0.03 0.08 0.11 -0.04 1.80 1.92 2babA1 ARG 345 HG2 -0.03 -0.02 -0.09 -0.04 1.67 1.49 2babA1 ARG 345 HG3 -0.04 -0.02 0.03 -0.04 1.67 1.60 2babA1 ARG 345 HD2 -0.03 -0.00 -0.03 -0.04 3.22 3.11 2babA1 ARG 345 HD3 -0.03 0.00 -0.04 -0.04 3.22 3.11 2babA1 GLN 346 H -0.03 0.35 -0.35 -0.55 8.47 7.89 2babA1 GLN 346 HA -0.03 0.03 0.46 -0.75 4.36 4.07 2babA1 GLN 346 HB2 -0.02 0.03 0.11 -0.04 2.15 2.22 2babA1 GLN 346 HB3 -0.03 0.14 0.11 -0.04 2.02 2.20 2babA1 GLN 346 HG2 -0.02 -0.01 0.00 -0.04 2.40 2.33 2babA1 GLN 346 HG3 -0.02 -0.02 -0.08 -0.04 2.39 2.23 2babA1 GLN 346 HE21 -0.02 0.03 0.02 -0.04 6.97 6.95 2babA1 GLN 346 HE22 -0.02 -0.03 0.05 -0.04 7.69 7.64 2babA1 MET 347 H -0.06 0.43 -0.16 -0.55 8.47 8.14 2babA1 MET 347 HA -0.04 -0.01 0.61 -0.75 4.52 4.34 2babA1 MET 347 HB2 -0.11 0.22 0.22 -0.04 2.15 2.43 2babA1 MET 347 HB3 -0.13 -0.10 0.06 -0.04 2.03 1.82 2babA1 MET 347 HG2 -0.18 -0.08 0.02 -0.04 2.63 2.36 2babA1 MET 347 HG3 -0.14 0.11 0.05 -0.04 2.56 2.54 2babA1 MET 347 HE3 -0.15 0.08 -0.12 -0.04 2.10 1.87 2babA1 VAL 348 H -0.03 0.55 -0.16 -0.55 8.24 8.05 2babA1 VAL 348 HA 0.01 -0.01 0.44 -0.75 4.13 3.81 2babA1 VAL 348 HB -0.03 0.23 0.19 -0.04 2.12 2.47 2babA1 VAL 348 HG13 -0.03 -0.02 -0.13 -0.04 0.97 0.75 2babA1 VAL 348 HG23 -0.02 0.04 -0.04 -0.04 0.95 0.89 2babA1 LEU 349 H -0.03 0.43 -0.16 -0.55 8.37 8.06 2babA1 LEU 349 HA -0.04 -0.01 0.42 -0.75 4.35 3.97 2babA1 LEU 349 HB2 -0.03 0.12 0.19 -0.04 1.64 1.88 2babA1 LEU 349 HB3 -0.03 -0.02 0.04 -0.04 1.64 1.58 2babA1 LEU 349 HG -0.03 0.22 0.09 -0.04 1.64 1.88 2babA1 LEU 349 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.82 2babA1 LEU 349 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.76 2babA1 ASP 350 H -0.04 0.63 -0.03 -0.55 8.40 8.41 2babA1 ASP 350 HA -0.06 0.01 0.37 -0.75 4.63 4.20 2babA1 ASP 350 HB2 -0.02 0.02 0.17 -0.04 2.71 2.85 2babA1 ASP 350 HB3 -0.03 -0.04 0.04 -0.04 2.70 2.63 2babA1 ASP 351 H -0.09 0.79 -0.02 -0.55 8.40 8.54 2babA1 ASP 351 HA -0.44 0.04 0.50 -0.75 4.63 3.97 2babA1 ASP 351 HB2 -0.07 0.14 0.20 -0.04 2.71 2.94 2babA1 ASP 351 HB3 -0.41 -0.02 0.01 -0.04 2.70 2.24 2babA1 MET 352 H -0.16 0.60 -0.09 -0.55 8.47 8.27 2babA1 MET 352 HA -0.08 0.02 0.33 -0.75 4.52 4.03 2babA1 MET 352 HB2 -0.06 0.02 0.13 -0.04 2.15 2.20 2babA1 MET 352 HB3 -0.04 0.28 -0.01 -0.04 2.03 2.22 2babA1 MET 352 HG2 -0.01 0.09 0.11 -0.04 2.63 2.77 2babA1 MET 352 HG3 -0.04 -0.05 -0.00 -0.04 2.56 2.42 2babA1 MET 352 HE3 -0.33 0.03 -0.05 -0.04 2.10 1.71 2babA1 GLU 353 H -0.13 0.45 -0.29 -0.55 8.60 8.09 2babA1 GLU 353 HA -0.06 -0.02 0.39 -0.75 4.29 3.84 2babA1 GLU 353 HB2 -0.06 0.01 0.13 -0.04 2.09 2.13 2babA1 GLU 353 HB3 -0.08 0.15 0.18 -0.04 1.99 2.19 2babA1 GLU 353 HG2 -0.05 0.02 -0.18 -0.04 2.34 2.10 2babA1 GLU 353 HG3 -0.04 -0.04 0.02 -0.04 2.34 2.25 2babA1 THR 354 H -0.22 0.54 -0.10 -0.55 8.28 7.95 2babA1 THR 354 HA -0.06 -0.02 0.38 -0.75 4.39 3.94 2babA1 THR 354 HB -0.44 0.14 0.17 -0.04 4.32 4.15 2babA1 THR 354 HG23 0.04 0.01 -0.19 -0.04 1.22 1.04 2babA1 PHE 355 H -0.24 0.40 -0.38 -0.55 8.34 7.57 2babA1 PHE 355 HA 0.01 0.02 0.38 -0.75 4.62 4.28 2babA1 PHE 355 HB2 0.00 0.05 -0.01 -0.04 3.15 3.15 2babA1 PHE 355 HB3 0.17 -0.06 0.04 -0.04 3.06 3.17 2babA1 PHE 355 HD2 0.08 -0.03 -0.20 -0.04 7.28 7.09 2babA1 PHE 355 HE2 0.15 -0.04 -0.14 -0.04 7.38 7.30 2babA1 PHE 355 HZ 0.13 0.01 -0.06 -0.04 7.32 7.35 2babA1 GLY 356 H -0.08 0.32 -0.55 -0.55 8.43 7.58 2babA1 GLY 356 HA2 -0.12 0.00 0.27 -0.51 4.01 3.66 2babA1 GLY 356 HA3 -0.24 0.03 0.46 -0.51 4.01 3.75 2babA1 HIS 357 H -0.12 0.47 -0.12 -0.55 8.41 8.09 2babA1 HIS 357 HA 0.01 0.36 0.75 -0.75 4.63 4.99 2babA1 HIS 357 HB2 -0.16 -0.15 0.08 -0.04 3.26 3.00 2babA1 HIS 357 HB3 -0.08 -0.01 0.01 -0.04 3.20 3.09 2babA1 HIS 357 HD2 -0.09 -0.11 -0.15 -0.04 6.97 6.57 2babA1 HIS 357 HE1 0.03 -0.11 -0.05 -0.04 7.75 7.58 2babA1 PRO 358 HA -0.02 -0.03 0.08 -0.51 4.44 3.96 2babA1 PRO 358 HB2 0.00 0.02 -0.11 -0.04 2.28 2.16 2babA1 PRO 358 HB3 -0.02 0.00 0.04 -0.04 2.02 2.00 2babA1 PRO 358 HG2 0.02 -0.06 -0.06 -0.04 2.03 1.89 2babA1 PRO 358 HG3 -0.01 0.04 -0.02 -0.04 2.03 2.00 2babA1 PRO 358 HD2 0.04 0.20 -0.20 -0.04 3.68 3.68 2babA1 PRO 358 HD3 -0.03 0.09 -0.36 -0.04 3.65 3.31 2babA1 VAL 359 H -0.02 0.09 0.15 -0.55 8.24 7.91 2babA1 VAL 359 HA 0.00 0.16 0.62 -0.75 4.13 4.16 2babA1 VAL 359 HB -0.02 -0.05 0.10 -0.04 2.12 2.10 2babA1 VAL 359 HG13 -0.03 0.01 -0.22 -0.04 0.97 0.68 2babA1 VAL 359 HG23 -0.03 0.01 -0.03 -0.04 0.95 0.86 2babA1 GLU 360 H 0.02 0.60 0.42 -0.55 8.60 9.08 2babA1 GLU 360 HA 0.00 0.15 0.86 -0.75 4.29 4.55 2babA1 GLU 360 HB2 0.01 -0.02 -0.19 -0.04 2.09 1.85 2babA1 GLU 360 HB3 0.01 -0.03 0.03 -0.04 1.99 1.96 2babA1 GLU 360 HG2 0.04 -0.04 -0.17 -0.04 2.34 2.13 2babA1 GLU 360 HG3 0.04 0.04 -0.51 -0.04 2.34 1.87 2babA1 LYS 361 H -0.01 0.41 0.22 -0.55 8.42 8.48 2babA1 LYS 361 HA -0.02 0.09 0.56 -0.75 4.32 4.20 2babA1 LYS 361 HB2 -0.01 0.10 -0.31 -0.04 1.87 1.61 2babA1 LYS 361 HB3 -0.03 -0.08 -0.02 -0.04 1.79 1.62 2babA1 LYS 361 HG2 -0.02 -0.03 -0.12 -0.04 1.46 1.25 2babA1 LYS 361 HG3 -0.03 0.06 -0.27 -0.04 1.46 1.18 2babA1 LYS 361 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 2babA1 LYS 361 HD3 -0.01 0.02 0.09 -0.04 1.68 1.74 2babA1 LYS 361 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.96 2babA1 LYS 361 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.93 2babA1 ILE 362 H -0.04 0.21 0.10 -0.55 8.25 7.97 2babA1 ILE 362 HA -0.07 0.24 0.94 -0.75 4.18 4.54 2babA1 ILE 362 HB -0.04 -0.02 0.12 -0.04 1.89 1.91 2babA1 ILE 362 HG12 -0.05 0.05 -0.07 -0.04 1.49 1.37 2babA1 ILE 362 HG13 -0.04 -0.07 -0.20 -0.04 1.21 0.86 2babA1 ILE 362 HG23 -0.06 -0.02 -0.14 -0.04 0.93 0.68 2babA1 ILE 362 HD13 -0.04 -0.00 -0.03 -0.04 0.88 0.77 2babA1 ILE 363 H -0.11 0.63 0.27 -0.55 8.25 8.48 2babA1 ILE 363 HA -0.05 0.18 0.83 -0.75 4.18 4.38 2babA1 ILE 363 HB -0.08 -0.02 0.08 -0.04 1.89 1.84 2babA1 ILE 363 HG12 -0.32 0.06 -0.07 -0.04 1.49 1.11 2babA1 ILE 363 HG13 -0.12 0.00 -0.34 -0.04 1.21 0.72 2babA1 ILE 363 HG23 -0.16 0.01 -0.13 -0.04 0.93 0.61 2babA1 ILE 363 HD13 -0.41 -0.01 -0.08 -0.04 0.88 0.34 2babA1 GLU 364 H -0.06 0.30 0.18 -0.55 8.60 8.47 2babA1 GLU 364 HA -0.02 0.14 0.67 -0.75 4.29 4.33 2babA1 GLU 364 HB2 0.08 0.06 -0.24 -0.04 2.09 1.95 2babA1 GLU 364 HB3 0.10 -0.07 -0.01 -0.04 1.99 1.97 2babA1 GLU 364 HG2 0.02 -0.00 -0.07 -0.04 2.34 2.25 2babA1 GLU 364 HG3 0.02 0.05 0.10 -0.04 2.34 2.47 2babA1 GLU 365 H -0.06 0.29 0.18 -0.55 8.60 8.47 2babA1 GLU 365 HA -0.08 0.37 0.89 -0.75 4.29 4.71 2babA1 GLU 365 HB2 -0.06 0.01 -0.14 -0.04 2.09 1.86 2babA1 GLU 365 HB3 -0.07 -0.04 0.02 -0.04 1.99 1.86 2babA1 GLU 365 HG2 -0.10 -0.05 -0.18 -0.04 2.34 1.97 2babA1 GLU 365 HG3 -0.08 0.08 -0.00 -0.04 2.34 2.30 2babA1 GLN 366 H -0.16 0.63 0.30 -0.55 8.47 8.70 2babA1 GLN 366 HA -0.33 0.09 0.83 -0.75 4.36 4.20 2babA1 GLN 366 HB2 -0.42 0.01 -0.20 -0.04 2.15 1.51 2babA1 GLN 366 HB3 -0.43 0.05 0.13 -0.04 2.02 1.74 2babA1 GLN 366 HG2 -2.72 0.00 -0.08 -0.04 2.40 -0.44 2babA1 GLN 366 HG3 -1.61 0.00 -0.42 -0.04 2.39 0.32 2babA1 GLN 366 HE21 -0.44 -0.05 0.02 -0.04 6.97 6.46 2babA1 GLN 366 HE22 -0.65 0.22 -0.09 -0.04 7.69 7.13 2babA1 THR 367 H -0.21 0.17 0.12 -0.55 8.28 7.81 2babA1 THR 367 HA -0.05 0.23 0.80 -0.75 4.39 4.62 2babA1 THR 367 HB -0.04 -0.03 0.12 -0.04 4.32 4.33 2babA1 THR 367 HG23 0.09 0.01 -0.26 -0.04 1.22 1.02 2babA1 TRP 368 H 0.24 0.77 0.22 -0.55 7.97 8.65 2babA1 TRP 368 HA 0.08 0.06 0.68 -0.75 4.62 4.70 2babA1 TRP 368 HB2 0.10 0.03 0.08 -0.04 3.23 3.40 2babA1 TRP 368 HB3 0.19 0.02 -0.10 -0.04 3.23 3.31 2babA1 TRP 368 HD1 -0.15 0.13 0.07 -0.04 7.22 7.24 2babA1 TRP 368 HE1 -0.04 0.35 0.16 -0.04 10.20 10.63 2babA1 TRP 368 HE3 0.08 -0.03 0.03 -0.04 7.59 7.63 2babA1 TRP 368 HZ2 0.02 -0.01 -0.25 -0.04 7.44 7.16 2babA1 TRP 368 HZ3 -0.01 -0.06 -0.11 -0.04 7.13 6.91 2babA1 TRP 368 HH2 -0.17 0.00 -0.11 -0.04 7.19 6.87 2babA1 TYR 369 H 0.44 0.11 0.16 -0.55 8.29 8.46 2babA1 TYR 369 HA 0.14 0.15 0.69 -0.75 4.56 4.78 2babA1 TYR 369 HB2 -0.00 0.04 0.13 -0.04 3.06 3.19 2babA1 TYR 369 HB3 0.11 -0.07 0.22 -0.04 2.98 3.20 2babA1 TYR 369 HD2 -0.32 -0.00 -0.04 -0.04 7.15 6.74 2babA1 TYR 369 HE2 -0.28 -0.02 -0.08 -0.04 6.85 6.43 2babA1 TYR 370 H 0.06 0.52 0.26 -0.55 8.29 8.58 2babA1 TYR 370 HA -0.01 0.06 0.87 -0.75 4.56 4.73 2babA1 TYR 370 HB2 0.22 -0.01 -0.23 -0.04 3.06 3.00 2babA1 TYR 370 HB3 0.06 0.01 0.01 -0.04 2.98 3.03 2babA1 TYR 370 HD2 -0.16 0.05 -0.10 -0.04 7.15 6.90 2babA1 TYR 370 HE2 -0.80 -0.05 -0.10 -0.04 6.85 5.86 2babA1 PHE 371 H -0.49 0.09 0.16 -0.55 8.34 7.54 2babA1 PHE 371 HA -0.47 -0.04 0.38 -0.75 4.62 3.74 2babA1 PHE 371 HB2 -0.55 0.02 -0.04 -0.04 3.15 2.54 2babA1 PHE 371 HB3 -0.19 0.07 -0.20 -0.04 3.06 2.69 2babA1 PHE 371 HD2 -0.43 -0.04 -0.01 -0.04 7.28 6.76 2babA1 PHE 371 HE2 -0.51 0.03 -0.01 -0.04 7.38 6.85 2babA1 PHE 371 HZ -0.55 -0.05 -0.05 -0.04 7.32 6.63 2babA1 PRO 372 HA -0.31 0.35 0.75 -0.51 4.44 4.73 2babA1 PRO 372 HB2 -0.12 0.01 -0.06 -0.04 2.28 2.08 2babA1 PRO 372 HB3 -0.05 -0.00 0.03 -0.04 2.02 1.96 2babA1 PRO 372 HG2 -0.08 -0.04 -0.13 -0.04 2.03 1.73 2babA1 PRO 372 HG3 0.06 -0.06 -0.01 -0.04 2.03 1.99 2babA1 PRO 372 HD2 -0.16 -0.04 0.12 -0.04 3.68 3.57 2babA1 PRO 372 HD3 -0.27 0.12 -0.16 -0.04 3.65 3.29 2babA1 HIS 373 H -0.59 0.77 0.46 -0.55 8.41 8.50 2babA1 HIS 373 HA -0.44 0.10 0.43 -0.75 4.63 3.96 2babA1 HIS 373 HB2 -1.04 -0.05 0.17 -0.04 3.26 2.31 2babA1 HIS 373 HB3 -1.65 0.09 -0.16 -0.04 3.20 1.44 2babA1 HIS 373 HD2 -0.15 0.14 -0.19 -0.04 6.97 6.72 2babA1 HIS 373 HE1 -0.23 -0.04 -0.20 -0.04 7.75 7.23 2babA1 VAL 374 H 0.06 0.20 0.17 -0.55 8.24 8.13 2babA1 VAL 374 HA -0.35 0.23 0.88 -0.75 4.13 4.13 2babA1 VAL 374 HB -0.32 -0.04 0.09 -0.04 2.12 1.81 2babA1 VAL 374 HG13 -1.49 0.02 -0.25 -0.04 0.97 -0.78 2babA1 VAL 374 HG23 -0.10 0.02 -0.08 -0.04 0.95 0.75 2babA1 SER 375 H -0.08 0.19 0.18 -0.55 8.46 8.21 2babA1 SER 375 HA 0.11 0.16 0.55 -0.75 4.49 4.56 2babA1 SER 375 HB2 0.06 0.00 0.22 -0.04 3.95 4.18 2babA1 SER 375 HB3 -0.00 0.14 0.20 -0.04 3.93 4.23 2babA1 SER 376 H 0.13 0.24 0.26 -0.55 8.46 8.54 2babA1 SER 376 HA 0.14 0.19 0.60 -0.75 4.49 4.67 2babA1 SER 376 HB2 0.09 0.06 0.18 -0.04 3.95 4.24 2babA1 SER 376 HB3 0.09 -0.10 0.21 -0.04 3.93 4.09 2babA1 GLU 377 H 0.09 0.08 -0.06 -0.55 8.60 8.16 2babA1 GLU 377 HA 0.09 0.12 0.40 -0.75 4.29 4.15 2babA1 GLU 377 HB2 0.06 0.05 0.11 -0.04 2.09 2.26 2babA1 GLU 377 HB3 0.06 -0.06 0.12 -0.04 1.99 2.06 2babA1 GLU 377 HG2 0.05 0.02 -0.21 -0.04 2.34 2.15 2babA1 GLU 377 HG3 0.06 0.02 -0.03 -0.04 2.34 2.34 2babA1 ASP 378 H 0.09 0.04 -0.26 -0.55 8.40 7.73 2babA1 ASP 378 HA 0.12 0.11 0.44 -0.75 4.63 4.56 2babA1 ASP 378 HB2 0.02 -0.01 0.11 -0.04 2.71 2.78 2babA1 ASP 378 HB3 0.11 0.02 0.01 -0.04 2.70 2.81 2babA1 TYR 379 H 0.25 0.62 -0.16 -0.55 8.29 8.45 2babA1 TYR 379 HA 0.22 -0.10 0.48 -0.75 4.56 4.41 2babA1 TYR 379 HB2 0.13 0.14 0.10 -0.04 3.06 3.39 2babA1 TYR 379 HB3 0.10 0.16 0.19 -0.04 2.98 3.39 2babA1 TYR 379 HD2 0.10 0.03 -0.13 -0.04 7.15 7.11 2babA1 TYR 379 HE2 -0.30 0.03 -0.05 -0.04 6.85 6.49 2babA1 LYS 380 H 0.24 0.68 -0.11 -0.55 8.42 8.68 2babA1 LYS 380 HA 0.22 0.03 0.44 -0.75 4.32 4.26 2babA1 LYS 380 HB2 0.13 0.05 0.19 -0.04 1.87 2.19 2babA1 LYS 380 HB3 0.11 -0.04 0.00 -0.04 1.79 1.82 2babA1 LYS 380 HG2 0.11 -0.04 0.02 -0.04 1.46 1.51 2babA1 LYS 380 HG3 0.14 0.09 0.05 -0.04 1.46 1.70 2babA1 LYS 380 HD2 0.07 -0.04 -0.17 -0.04 1.69 1.52 2babA1 LYS 380 HD3 0.09 -0.07 -0.17 -0.04 1.68 1.49 2babA1 LYS 380 HE2 0.07 0.01 -0.03 -0.04 2.99 3.00 2babA1 LYS 380 HE3 0.07 0.00 -0.04 -0.04 2.99 2.98 2babA1 ALA 381 H 0.14 0.51 -0.12 -0.55 8.40 8.38 2babA1 ALA 381 HA 0.09 0.05 0.50 -0.75 4.34 4.23 2babA1 ALA 381 HB3 0.10 -0.02 0.11 -0.04 1.41 1.56 2babA1 GLY 382 H 0.16 0.29 -0.69 -0.55 8.43 7.65 2babA1 GLY 382 HA2 0.11 0.06 0.23 -0.51 4.01 3.90 2babA1 GLY 382 HA3 0.09 0.12 0.41 -0.51 4.01 4.12 2babA1 TRP 383 H 0.25 0.46 0.13 -0.55 7.97 8.26 2babA1 TRP 383 HA 0.11 0.05 0.27 -0.75 4.62 4.30 2babA1 TRP 383 HB2 -0.07 0.14 -0.09 -0.04 3.23 3.16 2babA1 TRP 383 HB3 -0.40 -0.03 -0.01 -0.04 3.23 2.74 2babA1 TRP 383 HD1 0.01 0.02 -0.02 -0.04 7.22 7.20 2babA1 TRP 383 HE1 0.07 0.39 -0.01 -0.04 10.20 10.61 2babA1 TRP 383 HE3 -1.63 0.02 -0.38 -0.04 7.59 5.57 2babA1 TRP 383 HZ2 0.20 -0.01 -0.27 -0.04 7.44 7.32 2babA1 TRP 383 HZ3 -0.40 0.05 -0.21 -0.04 7.13 6.53 2babA1 TRP 383 HH2 -0.10 -0.05 -0.18 -0.04 7.19 6.82 2babA1 TYR 384 H 0.16 0.16 -0.18 -0.55 8.29 7.88 2babA1 TYR 384 HA 0.14 0.03 0.33 -0.75 4.56 4.30 2babA1 TYR 384 HB2 -0.07 0.07 0.01 -0.04 3.06 3.02 2babA1 TYR 384 HB3 0.14 0.06 -0.15 -0.04 2.98 2.98 2babA1 TYR 384 HD2 -0.28 -0.02 -0.03 -0.04 7.15 6.78 2babA1 TYR 384 HE2 -0.07 0.01 -0.03 -0.04 6.85 6.71 2babA1 GLU 385 H 0.08 0.15 -0.23 -0.55 8.60 8.05 2babA1 GLU 385 HA 0.08 0.11 0.51 -0.75 4.29 4.23 2babA1 GLU 385 HB2 0.02 0.12 0.13 -0.04 2.09 2.32 2babA1 GLU 385 HB3 0.02 0.01 0.03 -0.04 1.99 2.01 2babA1 GLU 385 HG2 0.08 0.05 0.03 -0.04 2.34 2.46 2babA1 GLU 385 HG3 0.09 -0.07 0.03 -0.04 2.34 2.35 2babA1 LYS 386 H -0.18 0.45 -0.18 -0.55 8.42 7.95 2babA1 LYS 386 HA -0.26 0.06 0.40 -0.75 4.32 3.77 2babA1 LYS 386 HB2 -0.44 0.06 0.07 -0.04 1.87 1.51 2babA1 LYS 386 HB3 -0.82 0.13 0.16 -0.04 1.79 1.22 2babA1 LYS 386 HG2 -2.28 -0.03 -0.04 -0.04 1.46 -0.93 2babA1 LYS 386 HG3 -0.92 -0.04 -0.24 -0.04 1.46 0.21 2babA1 LYS 386 HD2 -0.35 0.02 0.00 -0.04 1.69 1.32 2babA1 LYS 386 HD3 -0.35 0.04 -0.01 -0.04 1.68 1.32 2babA1 LYS 386 HE2 -0.27 0.01 -0.03 -0.04 2.99 2.66 2babA1 LYS 386 HE3 -0.49 -0.08 -0.05 -0.04 2.99 2.33 2babA1 VAL 387 H -0.55 0.52 0.01 -0.55 8.24 7.66 2babA1 VAL 387 HA -0.50 0.00 0.16 -0.75 4.13 3.05 2babA1 VAL 387 HB -0.53 0.03 0.04 -0.04 2.12 1.61 2babA1 VAL 387 HG13 -0.28 -0.01 -0.14 -0.04 0.97 0.49 2babA1 VAL 387 HG23 -1.79 0.05 -0.02 -0.04 0.95 -0.86 2babA1 GLU 388 H 0.00 0.49 -0.16 -0.55 8.60 8.39 2babA1 GLU 388 HA 0.20 -0.00 0.45 -0.75 4.29 4.18 2babA1 GLU 388 HB2 0.19 0.20 0.13 -0.04 2.09 2.56 2babA1 GLU 388 HB3 0.25 -0.01 0.05 -0.04 1.99 2.23 2babA1 GLU 388 HG2 0.37 -0.09 0.03 -0.04 2.34 2.61 2babA1 GLU 388 HG3 0.43 -0.05 -0.05 -0.04 2.34 2.62 2babA1 GLY 389 H -0.03 0.34 -0.40 -0.55 8.43 7.79 2babA1 GLY 389 HA2 0.02 0.03 0.56 -0.51 4.01 4.11 2babA1 GLY 389 HA3 -0.05 0.05 0.34 -0.51 4.01 3.85 2babA1 MET 390 H -0.09 0.34 -0.35 -0.55 8.47 7.81 2babA1 MET 390 HA -0.07 0.06 0.54 -0.75 4.52 4.29 2babA1 MET 390 HB2 -0.10 0.17 0.09 -0.04 2.15 2.27 2babA1 MET 390 HB3 0.02 -0.14 0.10 -0.04 2.03 1.97 2babA1 MET 390 HG2 -0.16 -0.10 -0.02 -0.04 2.63 2.30 2babA1 MET 390 HG3 -0.22 0.20 -0.05 -0.04 2.56 2.45 2babA1 MET 390 HE3 -0.31 -0.03 -0.15 -0.04 2.10 1.56 2babA1 GLN 391 H 0.01 0.38 -0.47 -0.55 8.47 7.84 2babA1 GLN 391 HA -0.18 -0.10 0.46 -0.75 4.36 3.79 2babA1 GLN 391 HB2 -0.11 0.15 0.19 -0.04 2.15 2.34 2babA1 GLN 391 HB3 -0.77 -0.04 0.05 -0.04 2.02 1.22 2babA1 GLN 391 HG2 0.18 0.03 0.21 -0.04 2.40 2.77 2babA1 GLN 391 HG3 0.30 -0.00 0.15 -0.04 2.39 2.80 2babA1 GLN 391 HE21 0.49 0.39 0.18 -0.04 6.97 7.99 2babA1 GLN 391 HE22 0.48 -0.04 0.06 -0.04 7.69 8.15 2babA1 GLY 392 H -0.94 0.69 0.45 -0.55 8.43 8.08 2babA1 GLY 392 HA2 -1.49 -0.07 0.24 -0.51 4.01 2.18 2babA1 GLY 392 HA3 -0.57 0.17 0.70 -0.51 4.01 3.80 2babA1 ARG 393 H -0.26 0.69 -0.01 -0.55 8.46 8.33 2babA1 ARG 393 HA -0.13 -0.01 0.47 -0.75 4.34 3.92 2babA1 ARG 393 HB2 -0.08 0.11 0.15 -0.04 1.90 2.03 2babA1 ARG 393 HB3 -0.05 -0.02 0.16 -0.04 1.80 1.84 2babA1 ARG 393 HG2 -0.05 -0.00 -0.19 -0.04 1.67 1.39 2babA1 ARG 393 HG3 -0.06 -0.00 0.05 -0.04 1.67 1.62 2babA1 ARG 393 HD2 -0.03 -0.06 -0.01 -0.04 3.22 3.08 2babA1 ARG 393 HD3 -0.04 -0.07 0.00 -0.04 3.22 3.07 2babA1 ARG 394 H -0.08 0.11 0.24 -0.55 8.46 8.17 2babA1 ARG 394 HA -0.05 0.01 0.37 -0.75 4.34 3.92 2babA1 ARG 394 HB2 -0.02 0.07 0.04 -0.04 1.90 1.95 2babA1 ARG 394 HB3 -0.01 0.10 0.24 -0.04 1.80 2.09 2babA1 ARG 394 HG2 -0.02 -0.00 0.13 -0.04 1.67 1.74 2babA1 ARG 394 HG3 -0.03 -0.08 -0.04 -0.04 1.67 1.49 2babA1 ARG 394 HD2 0.01 0.26 0.12 -0.04 3.22 3.57 2babA1 ARG 394 HD3 -0.00 -0.07 0.06 -0.04 3.22 3.16 2babA1 ASN 395 H -0.16 0.39 -0.12 -0.55 8.53 8.09 2babA1 ASN 395 HA -0.17 0.06 0.25 -0.75 4.76 4.14 2babA1 ASN 395 HB2 -0.01 0.06 -0.17 -0.04 2.88 2.72 2babA1 ASN 395 HB3 0.02 0.05 0.30 -0.04 2.79 3.12 2babA1 ASN 395 HD21 -0.01 -0.05 0.06 -0.04 7.03 6.99 2babA1 ASN 395 HD22 -0.01 0.00 0.08 -0.04 7.74 7.77 2babA1 THR 396 H -0.42 0.24 -0.62 -0.55 8.28 6.93 2babA1 THR 396 HA -0.22 0.23 1.02 -0.75 4.39 4.66 2babA1 THR 396 HB -0.35 0.08 0.01 -0.04 4.32 4.02 2babA1 THR 396 HG23 -0.50 -0.06 -0.17 -0.04 1.22 0.45 2babA1 PHE 397 H -0.14 0.74 0.39 -0.55 8.34 8.78 2babA1 PHE 397 HA -0.40 0.09 0.93 -0.75 4.62 4.49 2babA1 PHE 397 HB2 -0.03 -0.02 0.07 -0.04 3.15 3.13 2babA1 PHE 397 HB3 -0.03 0.01 -0.02 -0.04 3.06 2.98 2babA1 PHE 397 HD2 -0.36 0.02 -0.16 -0.04 7.28 6.75 2babA1 PHE 397 HE2 -0.71 0.06 -0.20 -0.04 7.38 6.49 2babA1 PHE 397 HZ -0.38 0.10 -0.11 -0.04 7.32 6.89 2babA1 TYR 398 H 0.15 0.26 0.15 -0.55 8.29 8.29 2babA1 TYR 398 HA 0.01 0.10 0.84 -0.75 4.56 4.76 2babA1 TYR 398 HB2 0.12 0.04 0.05 -0.04 3.06 3.23 2babA1 TYR 398 HB3 0.03 -0.02 -0.04 -0.04 2.98 2.92 2babA1 TYR 398 HD2 -0.08 0.03 -0.10 -0.04 7.15 6.96 2babA1 TYR 398 HE2 0.01 0.06 -0.18 -0.04 6.85 6.71 2babA1 ALA 399 H 0.14 0.51 0.28 -0.55 8.40 8.78 2babA1 ALA 399 HA 0.15 0.16 0.62 -0.75 4.34 4.52 2babA1 ALA 399 HB3 0.25 -0.01 -0.12 -0.04 1.41 1.49 2babA1 GLY 400 H 0.09 0.13 0.11 -0.55 8.43 8.22 2babA1 GLY 400 HA2 0.04 -0.04 0.35 -0.51 4.01 3.85 2babA1 GLY 400 HA3 0.03 0.17 0.57 -0.51 4.01 4.26 2babA1 GLU 401 H 0.02 0.18 0.10 -0.55 8.60 8.34 2babA1 GLU 401 HA -0.00 0.07 -0.01 -0.75 4.29 3.60 2babA1 GLU 401 HB2 -0.00 0.01 0.09 -0.04 2.09 2.15 2babA1 GLU 401 HB3 -0.07 0.07 -0.08 -0.04 1.99 1.86 2babA1 GLU 401 HG2 -0.05 0.02 0.00 -0.04 2.34 2.27 2babA1 GLU 401 HG3 -0.00 -0.05 0.08 -0.04 2.34 2.33 2babA1 ILE 402 H 0.01 0.05 -0.16 -0.55 8.25 7.61 2babA1 ILE 402 HA -0.01 0.26 0.22 -0.75 4.18 3.90 2babA1 ILE 402 HB -0.03 -0.08 -0.02 -0.04 1.89 1.71 2babA1 ILE 402 HG12 -0.07 -0.03 -0.14 -0.04 1.49 1.21 2babA1 ILE 402 HG13 -0.04 0.06 -0.26 -0.04 1.21 0.92 2babA1 ILE 402 HG23 0.04 0.00 -0.15 -0.04 0.93 0.78 2babA1 ILE 402 HD13 -0.43 0.03 -0.23 -0.04 0.88 0.21 2babA1 MET 403 H 0.01 0.19 -0.66 -0.55 8.47 7.47 2babA1 MET 403 HA 0.40 0.11 0.36 -0.75 4.52 4.63 2babA1 MET 403 HB2 -0.52 0.03 -0.19 -0.04 2.15 1.43 2babA1 MET 403 HB3 -0.38 0.01 0.00 -0.04 2.03 1.62 2babA1 MET 403 HG2 0.08 0.02 -0.34 -0.04 2.63 2.35 2babA1 MET 403 HG3 0.18 0.19 -0.52 -0.04 2.56 2.36 2babA1 MET 403 HE3 0.40 0.01 -0.11 -0.04 2.10 2.36 2babA1 SER 404 H 0.10 0.37 -0.61 -0.55 8.46 7.77 2babA1 SER 404 HA 0.15 0.09 0.80 -0.75 4.49 4.77 2babA1 SER 404 HB2 0.11 -0.03 0.01 -0.04 3.95 4.00 2babA1 SER 404 HB3 -0.07 0.05 -0.22 -0.04 3.93 3.64 2babA1 PHE 405 H 0.17 0.17 0.13 -0.55 8.34 8.25 2babA1 PHE 405 HA 0.22 0.23 0.49 -0.75 4.62 4.79 2babA1 PHE 405 HB2 0.14 0.24 -0.10 -0.04 3.15 3.40 2babA1 PHE 405 HB3 -0.00 -0.14 -0.09 -0.04 3.06 2.79 2babA1 PHE 405 HD2 -0.02 -0.06 -0.14 -0.04 7.28 7.02 2babA1 PHE 405 HE2 -1.06 0.01 -0.16 -0.04 7.38 6.13 2babA1 PHE 405 HZ -2.35 0.05 -0.08 -0.04 7.32 4.91 2babA1 GLY 406 H -1.17 0.27 0.06 -0.55 8.43 7.04 2babA1 GLY 406 HA2 -0.20 0.01 0.48 -0.51 4.01 3.79 2babA1 GLY 406 HA3 -0.43 0.01 0.44 -0.51 4.01 3.52 2babA1 ASN 407 H 0.03 0.45 -0.13 -0.55 8.53 8.33 2babA1 ASN 407 HA -0.02 0.19 0.33 -0.75 4.76 4.50 2babA1 ASN 407 HB2 -0.04 0.01 0.21 -0.04 2.88 3.03 2babA1 ASN 407 HB3 -0.01 0.19 0.06 -0.04 2.79 2.98 2babA1 ASN 407 HD21 0.12 0.10 0.00 -0.04 7.03 7.22 2babA1 ASN 407 HD22 -0.13 0.12 -0.04 -0.04 7.74 7.65 2babA1 PHE 408 H -0.26 0.25 0.15 -0.55 8.34 7.94 2babA1 PHE 408 HA -0.03 0.08 0.31 -0.75 4.62 4.23 2babA1 PHE 408 HB2 -0.01 0.01 0.08 -0.04 3.15 3.20 2babA1 PHE 408 HB3 -0.06 0.02 0.07 -0.04 3.06 3.04 2babA1 PHE 408 HD2 0.15 -0.02 -0.10 -0.04 7.28 7.28 2babA1 PHE 408 HE2 0.32 -0.03 -0.08 -0.04 7.38 7.55 2babA1 PHE 408 HZ 0.40 0.05 -0.26 -0.04 7.32 7.48 2babA1 ASP 409 H -0.61 0.13 -0.05 -0.55 8.40 7.32 2babA1 ASP 409 HA -0.02 0.09 0.56 -0.75 4.63 4.50 2babA1 ASP 409 HB2 -1.74 0.02 0.14 -0.04 2.71 1.09 2babA1 ASP 409 HB3 -1.11 0.09 0.09 -0.04 2.70 1.73 2babA1 GLU 410 H -0.10 0.10 -0.20 -0.55 8.60 7.86 2babA1 GLU 410 HA 0.07 0.11 0.38 -0.75 4.29 4.10 2babA1 GLU 410 HB2 0.12 0.08 0.14 -0.04 2.09 2.40 2babA1 GLU 410 HB3 0.12 -0.01 0.01 -0.04 1.99 2.07 2babA1 GLU 410 HG2 0.02 -0.12 0.01 -0.04 2.34 2.21 2babA1 GLU 410 HG3 0.12 0.05 -0.08 -0.04 2.34 2.38 2babA1 VAL 411 H 0.07 0.42 -0.05 -0.55 8.24 8.13 2babA1 VAL 411 HA 0.13 0.12 0.49 -0.75 4.13 4.11 2babA1 VAL 411 HB 0.07 -0.12 0.01 -0.04 2.12 2.04 2babA1 VAL 411 HG13 0.03 0.08 -0.07 -0.04 0.97 0.96 2babA1 VAL 411 HG23 0.07 0.01 -0.04 -0.04 0.95 0.95 2babA1 CYS 412 H 0.15 0.39 -0.28 -0.55 8.50 8.21 2babA1 CYS 412 HA 0.18 0.05 0.42 -0.75 4.58 4.47 2babA1 CYS 412 HB2 0.20 0.02 0.11 -0.04 2.97 3.26 2babA1 CYS 412 HB3 0.25 0.03 -0.05 -0.04 2.97 3.16 2babA1 HIS 413 H 0.20 0.62 -0.05 -0.55 8.41 8.64 2babA1 HIS 413 HA -0.02 0.02 0.46 -0.75 4.63 4.34 2babA1 HIS 413 HB2 0.01 -0.03 0.15 -0.04 3.26 3.35 2babA1 HIS 413 HB3 0.05 0.12 0.16 -0.04 3.20 3.49 2babA1 HIS 413 HD2 -0.01 -0.02 0.03 -0.04 6.97 6.93 2babA1 HIS 413 HE1 -0.02 0.05 0.01 -0.04 7.75 7.75 2babA1 TYR 414 H 0.27 0.44 -0.25 -0.55 8.29 8.19 2babA1 TYR 414 HA 0.06 0.07 0.39 -0.75 4.56 4.33 2babA1 TYR 414 HB2 0.08 0.06 0.09 -0.04 3.06 3.25 2babA1 TYR 414 HB3 0.10 0.00 0.12 -0.04 2.98 3.17 2babA1 TYR 414 HD2 0.14 -0.06 -0.17 -0.04 7.15 7.01 2babA1 TYR 414 HE2 0.32 0.07 0.07 -0.04 6.85 7.27 2babA1 SER 415 H 0.22 0.47 -0.10 -0.55 8.46 8.51 2babA1 SER 415 HA 0.11 0.02 0.42 -0.75 4.49 4.28 2babA1 SER 415 HB2 0.15 0.05 0.10 -0.04 3.95 4.20 2babA1 SER 415 HB3 0.08 -0.02 -0.16 -0.04 3.93 3.80 2babA1 LYS 416 H -0.03 0.55 -0.22 -0.55 8.42 8.16 2babA1 LYS 416 HA -0.44 0.03 0.40 -0.75 4.32 3.56 2babA1 LYS 416 HB2 -0.99 -0.02 0.09 -0.04 1.87 0.91 2babA1 LYS 416 HB3 -0.25 0.14 0.20 -0.04 1.79 1.84 2babA1 LYS 416 HG2 -0.38 0.02 -0.23 -0.04 1.46 0.82 2babA1 LYS 416 HG3 -1.28 0.01 -0.00 -0.04 1.46 0.14 2babA1 LYS 416 HD2 -0.47 -0.06 -0.01 -0.04 1.69 1.10 2babA1 LYS 416 HD3 -0.28 -0.02 0.00 -0.04 1.68 1.34 2babA1 LYS 416 HE2 -0.20 0.04 -0.03 -0.04 2.99 2.76 2babA1 LYS 416 HE3 -0.12 -0.05 -0.04 -0.04 2.99 2.75 2babA1 ASP 417 H -0.08 0.53 -0.12 -0.55 8.40 8.19 2babA1 ASP 417 HA -0.12 0.02 0.41 -0.75 4.63 4.19 2babA1 ASP 417 HB2 -0.17 0.07 0.10 -0.04 2.71 2.67 2babA1 ASP 417 HB3 -0.13 -0.02 0.03 -0.04 2.70 2.54 2babA1 LEU 418 H -0.17 0.48 -0.29 -0.55 8.37 7.83 2babA1 LEU 418 HA -0.08 0.03 0.42 -0.75 4.35 3.96 2babA1 LEU 418 HB2 -0.07 0.04 0.08 -0.04 1.64 1.66 2babA1 LEU 418 HB3 -0.04 0.11 0.09 -0.04 1.64 1.75 2babA1 LEU 418 HG 0.22 0.01 -0.11 -0.04 1.64 1.71 2babA1 LEU 418 HD13 0.39 -0.01 -0.02 -0.04 0.93 1.26 2babA1 LEU 418 HD23 0.09 -0.03 -0.16 -0.04 0.89 0.75 2babA1 VAL 419 H -0.13 0.42 -0.22 -0.55 8.24 7.76 2babA1 VAL 419 HA -0.15 0.01 0.41 -0.75 4.13 3.65 2babA1 VAL 419 HB -0.09 0.20 0.12 -0.04 2.12 2.30 2babA1 VAL 419 HG13 -0.05 0.03 -0.17 -0.04 0.97 0.74 2babA1 VAL 419 HG23 -0.28 0.00 -0.09 -0.04 0.95 0.55 2babA1 THR 420 H -0.09 0.31 -0.13 -0.55 8.28 7.81 2babA1 THR 420 HA -0.02 0.02 0.36 -0.75 4.39 3.98 2babA1 THR 420 HB -0.11 0.08 0.13 -0.04 4.32 4.38 2babA1 THR 420 HG23 -0.05 -0.01 -0.05 -0.04 1.22 1.07 2babA1 ARG 421 H -0.21 0.54 -0.19 -0.55 8.46 8.04 2babA1 ARG 421 HA -0.36 0.01 0.32 -0.75 4.34 3.56 2babA1 ARG 421 HB2 -0.67 0.02 0.14 -0.04 1.90 1.35 2babA1 ARG 421 HB3 -1.44 -0.03 -0.04 -0.04 1.80 0.25 2babA1 ARG 421 HG2 -0.40 -0.05 -0.00 -0.04 1.67 1.18 2babA1 ARG 421 HG3 -0.39 0.12 -0.02 -0.04 1.67 1.34 2babA1 ARG 421 HD2 -0.78 0.03 -0.02 -0.04 3.22 2.41 2babA1 ARG 421 HD3 -0.85 -0.06 -0.04 -0.04 3.22 2.22 2babA1 PHE 422 H -0.05 0.31 -0.14 -0.55 8.34 7.90 2babA1 PHE 422 HA -0.08 0.23 0.92 -0.75 4.62 4.94 2babA1 PHE 422 HB2 -0.41 0.02 -0.02 -0.04 3.15 2.70 2babA1 PHE 422 HB3 -0.33 -0.04 -0.04 -0.04 3.06 2.62 2babA1 PHE 422 HD2 0.01 0.05 -0.02 -0.04 7.28 7.27 2babA1 PHE 422 HE2 0.04 -0.02 -0.01 -0.04 7.38 7.34 2babA1 PHE 422 HZ 0.02 0.00 0.01 -0.04 7.32 7.32 2babA1 PHE 423 H 0.15 0.40 0.11 -0.55 8.34 8.45 2babA1 PHE 423 HA -0.10 0.07 0.61 -0.75 4.62 4.45 2babA1 PHE 423 HB2 -0.29 0.05 0.23 -0.04 3.15 3.09 2babA1 PHE 423 HB3 -0.83 -0.01 -0.05 -0.04 3.06 2.13 2babA1 PHE 423 HD2 -0.73 0.10 -0.10 -0.04 7.28 6.51 2babA1 PHE 423 HE2 -0.57 -0.05 -0.18 -0.04 7.38 6.53 2babA1 PHE 423 HZ -0.44 -0.06 -0.21 -0.04 7.32 6.56 2babA1 VAL 424 H 0.14 0.33 0.06 -0.55 8.24 8.21 2babA1 VAL 424 HA 0.32 0.11 0.08 -0.75 4.13 3.89 2babA1 VAL 424 HB 0.11 -0.02 0.06 -0.04 2.12 2.23 2babA1 VAL 424 HG13 0.13 0.02 -0.11 -0.04 0.97 0.98 2babA1 VAL 424 HG23 0.04 0.03 0.06 -0.04 0.95 1.04