============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 87 rings ring int. center anis. iso. TRP 15 1.040 -40.889 -33.830 -38.967 -99.200 -91.000 TRP6 15 1.020 -42.450 -32.192 -38.377 -99.200 -91.000 TYR 20 0.840 -32.462 -28.487 -28.835 -99.200 -91.000 PHE 25 1.000 -35.121 -20.305 -28.963 -99.200 -91.000 PHE 43 1.000 -21.501 -39.875 -31.921 -99.200 -91.000 HIS 48 0.900 -25.938 -34.606 -22.704 -99.200 -91.000 PHE 49 1.000 -33.360 -33.954 -30.165 -99.200 -91.000 PHE 50 1.000 -34.301 -39.272 -28.331 -99.200 -91.000 TYR 52 0.840 -33.166 -28.116 -24.498 -99.200 -91.000 TRP 60 1.040 -37.891 -42.194 -27.121 -99.200 -91.000 TRP6 60 1.020 -36.107 -43.111 -28.372 -99.200 -91.000 TYR 68 0.840 -31.686 -50.495 -24.011 -99.200 -91.000 PHE 74 1.000 -15.330 -50.481 -36.005 -99.200 -91.000 TRP 77 1.040 -13.317 -53.411 -40.222 -99.200 -91.000 TRP6 77 1.020 -13.482 -51.468 -41.554 -99.200 -91.000 TYR 83 0.840 -15.219 -60.944 -32.108 -99.200 -91.000 PHE 84 1.000 -11.321 -53.179 -33.142 -99.200 -91.000 TYR 85 0.840 -17.734 -56.357 -29.020 -99.200 -91.000 HIS 86 0.900 -15.328 -46.462 -30.942 -99.200 -91.000 PHE 88 1.000 -21.933 -45.605 -27.410 -99.200 -91.000 PHE 97 1.000 2.415 -43.715 -17.438 -99.200 -91.000 TRP 102 1.040 -0.821 -49.048 -16.388 -99.200 -91.000 TRP6 102 1.020 1.285 -49.499 -15.387 -99.200 -91.000 TRP 103 1.040 -3.770 -55.325 -23.796 -99.200 -91.000 TRP6 103 1.020 -3.226 -55.162 -26.088 -99.200 -91.000 PHE 113 1.000 -7.537 -51.335 -26.171 -99.200 -91.000 TYR 118 0.840 -12.400 -50.098 -23.843 -99.200 -91.000 HIS 121 0.900 -14.231 -58.224 -26.127 -99.200 -91.000 PHE 138 1.000 -23.264 -51.352 -17.536 -99.200 -91.000 PHE 152 1.000 -26.643 -43.291 -20.192 -99.200 -91.000 TYR 154 0.840 -28.755 -47.119 -22.420 -99.200 -91.000 TYR 156 0.840 -31.633 -44.651 -26.731 -99.200 -91.000 HIS 157 0.900 -28.204 -50.888 -32.251 -99.200 -91.000 PHE 158 1.000 -33.105 -43.738 -33.284 -99.200 -91.000 TYR 166 0.840 -42.389 -40.091 -29.480 -99.200 -91.000 TYR 170 0.840 -41.600 -32.558 -27.946 -99.200 -91.000 HIS 178 0.900 -46.541 -31.884 -41.546 -99.200 -91.000 HIS 185 0.900 -38.248 -18.385 -57.485 -99.200 -91.000 TRP 193 1.040 -29.104 -11.717 -46.384 -99.200 -91.000 TRP6 193 1.020 -29.236 -11.649 -44.028 -99.200 -91.000 HIS 198 0.900 -42.234 -17.552 -54.260 -99.200 -91.000 HIS 202 0.900 -50.088 -25.734 -48.410 -99.200 -91.000 PHE 210 1.000 -36.753 -18.517 -45.386 -99.200 -91.000 PHE 216 1.000 -26.927 -37.615 -49.436 -99.200 -91.000 PHE 229 1.000 -20.897 -31.748 -50.136 -99.200 -91.000 PHE 232 1.000 -15.165 -34.470 -45.980 -99.200 -91.000 TYR 257 0.840 -22.564 -56.851 -30.665 -99.200 -91.000 TRP 267 1.040 -18.201 -49.570 -43.965 -99.200 -91.000 TRP6 267 1.020 -19.931 -49.442 -42.365 -99.200 -91.000 TRP 269 1.040 -26.390 -50.838 -41.955 -99.200 -91.000 TRP6 269 1.020 -26.316 -49.424 -43.835 -99.200 -91.000 PHE 274 1.000 -38.769 -56.394 -29.249 -99.200 -91.000 TYR 281 0.840 -20.535 -54.675 -49.824 -99.200 -91.000 TYR 283 0.840 -21.539 -50.376 -53.680 -99.200 -91.000 PHE 287 1.000 -11.184 -49.964 -55.710 -99.200 -91.000 HIS 312 0.900 -28.779 -51.585 -55.275 -99.200 -91.000 TRP 324 1.040 -26.473 -18.598 -40.390 -99.200 -91.000 TRP6 324 1.020 -26.929 -18.689 -38.081 -99.200 -91.000 PHE 337 1.000 -24.087 -39.772 -45.572 -99.200 -91.000 PHE 347 1.000 -21.381 -35.415 -32.993 -99.200 -91.000 PHE 348 1.000 -21.159 -35.426 -38.825 -99.200 -91.000 HIS 351 0.900 -21.815 -29.592 -31.856 -99.200 -91.000 HIS 359 0.900 -22.969 -20.437 -32.184 -99.200 -91.000 PHE 360 1.000 -33.284 -18.459 -33.192 -99.200 -91.000 TRP 365 1.040 -30.404 -11.219 -39.314 -99.200 -91.000 TRP6 365 1.020 -30.768 -13.530 -39.620 -99.200 -91.000 TYR 373 0.840 -24.262 -23.098 -36.781 -99.200 -91.000 HIS 379 0.900 -12.442 -26.134 -35.957 -99.200 -91.000 PHE 387 1.000 -12.613 -42.226 -34.787 -99.200 -91.000 HIS 391 0.900 -12.531 -45.762 -38.046 -99.200 -91.000 TYR 392 0.840 -12.363 -47.073 -45.032 -99.200 -91.000 TYR 402 0.840 -12.743 -50.539 -50.439 -99.200 -91.000 TRP 403 1.040 -10.475 -54.349 -48.001 -99.200 -91.000 TRP6 403 1.020 -10.878 -52.717 -46.337 -99.200 -91.000 HIS 425 0.900 4.220 -40.769 -28.316 -99.200 -91.000 TYR 433 0.840 -10.019 -31.893 -36.110 -99.200 -91.000 TYR 435 0.840 -9.867 -26.283 -33.017 -99.200 -91.000 TYR 436 0.840 -18.181 -32.099 -29.381 -99.200 -91.000 HIS 437 0.900 -12.807 -35.261 -33.009 -99.200 -91.000 PHE 439 1.000 -16.437 -40.644 -32.880 -99.200 -91.000 TYR 442 0.840 -13.812 -43.755 -25.082 -99.200 -91.000 TRP 444 1.040 -9.496 -39.679 -32.437 -99.200 -91.000 TRP6 444 1.020 -8.448 -38.958 -34.416 -99.200 -91.000 HIS 464 0.900 13.025 -46.549 -15.464 -99.200 -91.000 PHE 474 1.000 -4.769 -54.673 -17.849 -99.200 -91.000 TYR 492 0.840 -36.853 -60.691 -27.777 -99.200 -91.000 TYR 494 0.840 -34.828 -53.135 -19.744 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2weuB1 MET 1 HA -0.05 -0.17 0.27 -0.75 4.52 3.80 2weuB1 MET 1 HB2 -0.03 -0.04 0.02 -0.04 2.15 2.06 2weuB1 MET 1 HB3 -0.05 0.23 0.04 -0.04 2.03 2.21 2weuB1 MET 1 HG2 -0.06 0.01 0.07 -0.04 2.63 2.60 2weuB1 MET 1 HG3 -0.04 -0.10 0.07 -0.04 2.56 2.46 2weuB1 MET 1 HE3 -0.11 0.04 0.05 -0.04 2.10 2.04 2weuB1 ILE 2 H -0.07 0.14 0.02 -0.55 8.25 7.79 2weuB1 ILE 2 HA 0.02 0.08 0.71 -0.75 4.18 4.24 2weuB1 ILE 2 HB 0.03 -0.18 0.11 -0.04 1.89 1.81 2weuB1 ILE 2 HG12 -0.20 0.30 -0.03 -0.04 1.49 1.52 2weuB1 ILE 2 HG13 0.12 0.02 -0.23 -0.04 1.21 1.07 2weuB1 ILE 2 HG23 -0.22 -0.02 -0.27 -0.04 0.93 0.38 2weuB1 ILE 2 HD13 -0.33 -0.02 -0.10 -0.04 0.88 0.39 2weuB1 ARG 3 H 0.05 -0.06 0.19 -0.55 8.46 8.08 2weuB1 ARG 3 HA 0.02 0.38 1.00 -0.75 4.34 4.99 2weuB1 ARG 3 HB2 0.02 0.08 -0.09 -0.04 1.90 1.86 2weuB1 ARG 3 HB3 0.03 -0.09 0.07 -0.04 1.80 1.77 2weuB1 ARG 3 HG2 0.01 -0.06 -0.15 -0.04 1.67 1.42 2weuB1 ARG 3 HG3 0.01 0.09 0.02 -0.04 1.67 1.75 2weuB1 ARG 3 HD2 0.02 -0.04 -0.03 -0.04 3.22 3.12 2weuB1 ARG 3 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 2weuB1 SER 4 H 0.04 -0.00 0.24 -0.55 8.46 8.20 2weuB1 SER 4 HA 0.02 0.42 1.05 -0.75 4.49 5.22 2weuB1 SER 4 HB2 -0.04 0.12 0.02 -0.04 3.95 4.01 2weuB1 SER 4 HB3 0.00 0.07 -0.11 -0.04 3.93 3.84 2weuB1 VAL 5 H -0.01 0.83 0.43 -0.55 8.24 8.94 2weuB1 VAL 5 HA -0.13 0.25 0.99 -0.75 4.13 4.48 2weuB1 VAL 5 HB 0.02 0.00 0.08 -0.04 2.12 2.18 2weuB1 VAL 5 HG13 -0.05 -0.02 -0.24 -0.04 0.97 0.63 2weuB1 VAL 5 HG23 0.20 0.02 -0.20 -0.04 0.95 0.92 2weuB1 VAL 6 H -0.35 0.68 0.31 -0.55 8.24 8.32 2weuB1 VAL 6 HA -0.12 0.25 1.03 -0.75 4.13 4.54 2weuB1 VAL 6 HB -0.50 -0.04 0.05 -0.04 2.12 1.59 2weuB1 VAL 6 HG13 0.05 -0.02 -0.25 -0.04 0.97 0.71 2weuB1 VAL 6 HG23 -0.19 -0.02 -0.40 -0.04 0.95 0.29 2weuB1 ILE 7 H -0.11 0.92 0.39 -0.55 8.25 8.90 2weuB1 ILE 7 HA -0.09 0.08 0.97 -0.75 4.18 4.39 2weuB1 ILE 7 HB -0.23 -0.03 0.20 -0.04 1.89 1.80 2weuB1 ILE 7 HG12 -0.11 -0.02 -0.09 -0.04 1.49 1.22 2weuB1 ILE 7 HG13 -0.11 -0.03 -0.22 -0.04 1.21 0.81 2weuB1 ILE 7 HG23 -0.21 0.03 -0.10 -0.04 0.93 0.60 2weuB1 ILE 7 HD13 -0.15 0.03 -0.14 -0.04 0.88 0.59 2weuB1 VAL 8 H -0.06 0.79 0.38 -0.55 8.24 8.81 2weuB1 VAL 8 HA -0.05 0.22 1.00 -0.75 4.13 4.54 2weuB1 VAL 8 HB -0.02 -0.13 0.23 -0.04 2.12 2.16 2weuB1 VAL 8 HG13 -0.02 -0.01 -0.06 -0.04 0.97 0.83 2weuB1 VAL 8 HG23 0.05 0.03 -0.15 -0.04 0.95 0.84 2weuB1 GLY 9 H -0.08 0.72 0.24 -0.55 8.43 8.77 2weuB1 GLY 9 HA2 -0.05 -0.13 0.45 -0.51 4.01 3.77 2weuB1 GLY 9 HA3 -0.08 0.27 0.72 -0.51 4.01 4.41 2weuB1 GLY 10 H -0.03 0.05 0.09 -0.55 8.43 7.99 2weuB1 GLY 10 HA2 -0.51 0.22 0.73 -0.51 4.01 3.95 2weuB1 GLY 10 HA3 0.02 0.02 0.36 -0.51 4.01 3.90 2weuB1 GLY 11 H 0.29 0.19 0.11 -0.55 8.43 8.47 2weuB1 GLY 11 HA2 0.16 0.13 0.34 -0.51 4.01 4.12 2weuB1 GLY 11 HA3 0.06 0.04 0.43 -0.51 4.01 4.04 2weuB1 THR 12 H 0.05 0.15 0.15 -0.55 8.28 8.07 2weuB1 THR 12 HA 0.05 0.11 0.32 -0.75 4.39 4.12 2weuB1 THR 12 HB 0.00 -0.06 0.09 -0.04 4.32 4.32 2weuB1 THR 12 HG23 -0.04 0.02 -0.10 -0.04 1.22 1.05 2weuB1 ALA 13 H -0.03 0.07 -0.05 -0.55 8.40 7.85 2weuB1 ALA 13 HA -0.07 0.05 0.30 -0.75 4.34 3.87 2weuB1 ALA 13 HB3 -0.06 0.02 0.03 -0.04 1.41 1.37 2weuB1 GLY 14 H -0.10 0.47 -0.33 -0.55 8.43 7.92 2weuB1 GLY 14 HA2 -0.22 0.03 0.21 -0.51 4.01 3.52 2weuB1 GLY 14 HA3 -0.38 0.22 0.28 -0.51 4.01 3.61 2weuB1 TRP 15 H 0.02 0.49 -0.28 -0.55 7.97 7.66 2weuB1 TRP 15 HA -0.02 0.08 0.42 -0.75 4.62 4.34 2weuB1 TRP 15 HB2 -0.04 0.08 0.01 -0.04 3.23 3.23 2weuB1 TRP 15 HB3 -0.03 -0.01 -0.13 -0.04 3.23 3.02 2weuB1 TRP 15 HD1 -0.04 -0.06 -0.05 -0.04 7.22 7.02 2weuB1 TRP 15 HE1 -0.07 -0.07 -0.04 -0.04 10.20 9.98 2weuB1 TRP 15 HE3 -0.04 -0.03 -0.08 -0.04 7.59 7.40 2weuB1 TRP 15 HZ2 -0.78 -0.01 -0.09 -0.04 7.44 6.51 2weuB1 TRP 15 HZ3 -0.09 0.05 -0.12 -0.04 7.13 6.93 2weuB1 TRP 15 HH2 -0.38 0.05 -0.11 -0.04 7.19 6.70 2weuB1 MET 16 H 0.07 0.57 -0.14 -0.55 8.47 8.42 2weuB1 MET 16 HA 0.23 0.06 0.56 -0.75 4.52 4.61 2weuB1 MET 16 HB2 -0.12 0.11 0.05 -0.04 2.15 2.15 2weuB1 MET 16 HB3 -0.26 -0.04 -0.11 -0.04 2.03 1.58 2weuB1 MET 16 HG2 -0.46 -0.00 -0.02 -0.04 2.63 2.10 2weuB1 MET 16 HG3 -0.14 0.04 0.03 -0.04 2.56 2.46 2weuB1 MET 16 HE3 -1.12 0.01 -0.07 -0.04 2.10 0.87 2weuB1 THR 17 H -0.02 0.42 -0.37 -0.55 8.28 7.77 2weuB1 THR 17 HA 0.03 0.01 0.33 -0.75 4.39 4.01 2weuB1 THR 17 HB -0.09 0.15 0.12 -0.04 4.32 4.46 2weuB1 THR 17 HG23 -0.04 -0.01 -0.17 -0.04 1.22 0.95 2weuB1 ALA 18 H -0.02 0.49 -0.11 -0.55 8.40 8.22 2weuB1 ALA 18 HA 0.01 0.03 0.15 -0.75 4.34 3.78 2weuB1 ALA 18 HB3 0.02 0.01 -0.01 -0.04 1.41 1.39 2weuB1 SER 19 H 0.22 0.47 -0.29 -0.55 8.46 8.31 2weuB1 SER 19 HA 0.27 0.06 0.33 -0.75 4.49 4.39 2weuB1 SER 19 HB2 -0.01 -0.01 -0.02 -0.04 3.95 3.87 2weuB1 SER 19 HB3 0.23 0.02 0.07 -0.04 3.93 4.21 2weuB1 TYR 20 H 0.22 0.44 -0.32 -0.55 8.29 8.08 2weuB1 TYR 20 HA -0.13 0.04 0.32 -0.75 4.56 4.04 2weuB1 TYR 20 HB2 0.13 0.09 0.10 -0.04 3.06 3.34 2weuB1 TYR 20 HB3 -0.04 0.04 0.07 -0.04 2.98 3.01 2weuB1 TYR 20 HD2 -0.39 0.02 -0.13 -0.04 7.15 6.60 2weuB1 TYR 20 HE2 -0.47 0.02 -0.03 -0.04 6.85 6.33 2weuB1 LEU 21 H 0.05 0.57 -0.16 -0.55 8.37 8.28 2weuB1 LEU 21 HA -0.34 0.00 0.29 -0.75 4.35 3.55 2weuB1 LEU 21 HB2 0.00 0.10 0.02 -0.04 1.64 1.72 2weuB1 LEU 21 HB3 -0.02 0.00 -0.13 -0.04 1.64 1.46 2weuB1 LEU 21 HG 0.02 0.06 -0.02 -0.04 1.64 1.67 2weuB1 LEU 21 HD13 0.05 -0.03 -0.18 -0.04 0.93 0.73 2weuB1 LEU 21 HD23 -0.03 -0.01 -0.11 -0.04 0.89 0.70 2weuB1 LYS 22 H 0.00 0.42 -0.26 -0.55 8.42 8.03 2weuB1 LYS 22 HA -0.02 0.12 0.57 -0.75 4.32 4.24 2weuB1 LYS 22 HB2 0.04 0.05 0.12 -0.04 1.87 2.05 2weuB1 LYS 22 HB3 -0.03 0.01 0.02 -0.04 1.79 1.75 2weuB1 LYS 22 HG2 0.02 -0.10 -0.08 -0.04 1.46 1.27 2weuB1 LYS 22 HG3 0.02 -0.05 -0.10 -0.04 1.46 1.29 2weuB1 LYS 22 HD2 -0.02 0.13 0.06 -0.04 1.69 1.82 2weuB1 LYS 22 HD3 0.01 0.06 0.04 -0.04 1.68 1.75 2weuB1 LYS 22 HE2 0.02 -0.19 -0.12 -0.04 2.99 2.66 2weuB1 LYS 22 HE3 0.01 -0.10 -0.18 -0.04 2.99 2.68 2weuB1 ALA 23 H -0.02 0.52 -0.10 -0.55 8.40 8.25 2weuB1 ALA 23 HA -0.03 0.04 0.50 -0.75 4.34 4.10 2weuB1 ALA 23 HB3 -0.04 0.02 0.04 -0.04 1.41 1.38 2weuB1 ALA 24 H -0.31 0.46 -0.25 -0.55 8.40 7.75 2weuB1 ALA 24 HA -0.07 0.05 0.44 -0.75 4.34 4.02 2weuB1 ALA 24 HB3 -0.77 -0.03 0.03 -0.04 1.41 0.60 2weuB1 PHE 25 H -0.14 0.49 -0.05 -0.55 8.34 8.08 2weuB1 PHE 25 HA -0.09 0.15 0.68 -0.75 4.62 4.61 2weuB1 PHE 25 HB2 -0.13 0.16 -0.07 -0.04 3.15 3.07 2weuB1 PHE 25 HB3 -0.13 -0.07 -0.14 -0.04 3.06 2.68 2weuB1 PHE 25 HD2 -0.26 0.08 -0.27 -0.04 7.28 6.79 2weuB1 PHE 25 HE2 -0.93 -0.03 -0.09 -0.04 7.38 6.29 2weuB1 PHE 25 HZ -0.42 0.05 -0.01 -0.04 7.32 6.89 2weuB1 ASP 26 H 0.00 0.44 -0.02 -0.55 8.40 8.28 2weuB1 ASP 26 HA -0.01 0.16 0.44 -0.75 4.63 4.46 2weuB1 ASP 26 HB2 -0.02 0.11 -0.04 -0.04 2.71 2.72 2weuB1 ASP 26 HB3 -0.00 -0.08 0.05 -0.04 2.70 2.62 2weuB1 ASP 27 H -0.00 0.08 0.22 -0.55 8.40 8.14 2weuB1 ASP 27 HA 0.00 0.22 0.60 -0.75 4.63 4.70 2weuB1 ASP 27 HB2 -0.01 -0.03 0.22 -0.04 2.71 2.85 2weuB1 ASP 27 HB3 -0.01 0.01 0.13 -0.04 2.70 2.79 2weuB1 ARG 28 H 0.02 0.64 -0.30 -0.55 8.46 8.26 2weuB1 ARG 28 HA -0.03 0.09 0.82 -0.75 4.34 4.47 2weuB1 ARG 28 HB2 -0.05 0.18 0.12 -0.04 1.90 2.12 2weuB1 ARG 28 HB3 -0.10 -0.06 0.19 -0.04 1.80 1.79 2weuB1 ARG 28 HG2 -0.04 -0.04 0.02 -0.04 1.67 1.57 2weuB1 ARG 28 HG3 -0.02 -0.09 -0.10 -0.04 1.67 1.42 2weuB1 ARG 28 HD2 -0.06 -0.02 0.03 -0.04 3.22 3.13 2weuB1 ARG 28 HD3 -0.03 -0.08 0.00 -0.04 3.22 3.08 2weuB1 ILE 29 H 0.02 0.38 -0.29 -0.55 8.25 7.82 2weuB1 ILE 29 HA 0.02 0.17 0.47 -0.75 4.18 4.09 2weuB1 ILE 29 HB 0.07 0.02 -0.25 -0.04 1.89 1.70 2weuB1 ILE 29 HG12 0.18 -0.10 -0.19 -0.04 1.49 1.34 2weuB1 ILE 29 HG13 0.10 0.07 -0.16 -0.04 1.21 1.18 2weuB1 ILE 29 HG23 0.11 0.01 -0.28 -0.04 0.93 0.73 2weuB1 ILE 29 HD13 0.12 0.01 -0.21 -0.04 0.88 0.76 2weuB1 ASP 30 H 0.03 0.73 0.35 -0.55 8.40 8.96 2weuB1 ASP 30 HA 0.02 0.20 0.90 -0.75 4.63 5.00 2weuB1 ASP 30 HB2 0.01 -0.07 0.13 -0.04 2.71 2.74 2weuB1 ASP 30 HB3 0.01 -0.05 0.03 -0.04 2.70 2.65 2weuB1 VAL 31 H 0.02 0.32 0.15 -0.55 8.24 8.18 2weuB1 VAL 31 HA -0.01 0.28 1.06 -0.75 4.13 4.69 2weuB1 VAL 31 HB 0.02 0.01 -0.00 -0.04 2.12 2.11 2weuB1 VAL 31 HG13 -0.03 -0.03 -0.22 -0.04 0.97 0.65 2weuB1 VAL 31 HG23 0.03 0.02 -0.39 -0.04 0.95 0.57 2weuB1 THR 32 H -0.05 0.65 0.39 -0.55 8.28 8.73 2weuB1 THR 32 HA -0.00 0.28 1.02 -0.75 4.39 4.93 2weuB1 THR 32 HB -0.05 -0.05 0.14 -0.04 4.32 4.32 2weuB1 THR 32 HG23 -0.03 -0.01 -0.16 -0.04 1.22 0.99 2weuB1 LEU 33 H -0.01 0.74 0.27 -0.55 8.37 8.83 2weuB1 LEU 33 HA -0.17 0.26 1.04 -0.75 4.35 4.73 2weuB1 LEU 33 HB2 -0.45 0.01 -0.09 -0.04 1.64 1.07 2weuB1 LEU 33 HB3 -0.35 -0.03 0.06 -0.04 1.64 1.27 2weuB1 LEU 33 HG -0.43 0.15 -0.10 -0.04 1.64 1.21 2weuB1 LEU 33 HD13 -1.63 -0.02 -0.18 -0.04 0.93 -0.95 2weuB1 LEU 33 HD23 -0.34 -0.05 -0.50 -0.04 0.89 -0.04 2weuB1 VAL 34 H -0.08 0.71 0.28 -0.55 8.24 8.60 2weuB1 VAL 34 HA -0.04 0.29 0.94 -0.75 4.13 4.57 2weuB1 VAL 34 HB -0.03 -0.10 0.14 -0.04 2.12 2.09 2weuB1 VAL 34 HG13 -0.03 -0.01 -0.24 -0.04 0.97 0.64 2weuB1 VAL 34 HG23 -0.03 0.02 -0.15 -0.04 0.95 0.75 2weuB1 GLU 35 H 0.02 0.77 0.42 -0.55 8.60 9.27 2weuB1 GLU 35 HA 0.00 0.04 0.98 -0.75 4.29 4.56 2weuB1 GLU 35 HB2 0.07 -0.11 0.13 -0.04 2.09 2.14 2weuB1 GLU 35 HB3 0.02 -0.01 -0.30 -0.04 1.99 1.66 2weuB1 GLU 35 HG2 0.40 0.10 -0.07 -0.04 2.34 2.73 2weuB1 GLU 35 HG3 0.20 0.08 -0.20 -0.04 2.34 2.39 2weuB1 SER 36 H 0.03 0.03 0.20 -0.55 8.46 8.17 2weuB1 SER 36 HA 0.03 0.12 0.40 -0.75 4.49 4.28 2weuB1 SER 36 HB2 0.02 0.01 0.13 -0.04 3.95 4.07 2weuB1 SER 36 HB3 0.02 0.00 0.08 -0.04 3.93 4.00 2weuB1 GLY 37 H 0.03 0.13 -0.00 -0.55 8.43 8.05 2weuB1 GLY 37 HA2 0.05 0.21 0.59 -0.51 4.01 4.35 2weuB1 GLY 37 HA3 0.04 0.08 0.18 -0.51 4.01 3.80 2weuB1 VAL 44 HA 0.13 0.01 0.14 -0.75 4.13 3.65 2weuB1 VAL 44 HB 0.17 -0.01 0.00 -0.04 2.12 2.23 2weuB1 VAL 44 HG13 0.14 0.06 -0.17 -0.04 0.97 0.95 2weuB1 VAL 44 HG23 0.28 -0.04 0.01 -0.04 0.95 1.16 2weuB1 GLY 45 H 0.16 0.09 0.09 -0.55 8.43 8.23 2weuB1 GLY 45 HA2 0.13 0.20 0.61 -0.51 4.01 4.44 2weuB1 GLY 45 HA3 0.10 0.05 0.26 -0.51 4.01 3.92 2weuB1 GLU 46 H 0.05 0.62 0.41 -0.55 8.60 9.14 2weuB1 GLU 46 HA -0.15 0.11 0.82 -0.75 4.29 4.32 2weuB1 GLU 46 HB2 0.03 0.04 -0.17 -0.04 2.09 1.95 2weuB1 GLU 46 HB3 0.04 -0.03 0.02 -0.04 1.99 1.99 2weuB1 GLU 46 HG2 -0.04 0.22 0.07 -0.04 2.34 2.56 2weuB1 GLU 46 HG3 -0.09 -0.02 0.14 -0.04 2.34 2.33 2weuB1 ALA 47 H -0.05 0.06 0.20 -0.55 8.40 8.06 2weuB1 ALA 47 HA 0.02 0.39 1.05 -0.75 4.34 5.05 2weuB1 ALA 47 HB3 0.19 0.00 0.08 -0.04 1.41 1.65 2weuB1 THR 48 H 0.09 0.40 0.29 -0.55 8.28 8.51 2weuB1 THR 48 HA 0.09 0.07 0.85 -0.75 4.39 4.65 2weuB1 THR 48 HB 0.21 -0.11 0.20 -0.04 4.32 4.58 2weuB1 THR 48 HG23 0.08 0.02 -0.22 -0.04 1.22 1.06 2weuB1 PHE 49 H 0.25 0.02 0.16 -0.55 8.34 8.22 2weuB1 PHE 49 HA 0.23 0.26 0.76 -0.75 4.62 5.12 2weuB1 PHE 49 HB2 0.06 -0.10 0.08 -0.04 3.15 3.15 2weuB1 PHE 49 HB3 -0.00 -0.13 0.08 -0.04 3.06 2.96 2weuB1 PHE 49 HD2 -0.17 -0.02 -0.07 -0.04 7.28 6.97 2weuB1 PHE 49 HE2 -0.98 0.16 -0.06 -0.04 7.38 6.45 2weuB1 PHE 49 HZ -0.69 0.02 -0.06 -0.04 7.32 6.55 2weuB1 SER 50 H -0.41 0.25 0.07 -0.55 8.46 7.82 2weuB1 SER 50 HA -0.32 0.25 0.52 -0.75 4.49 4.19 2weuB1 SER 50 HB2 -0.11 0.09 0.02 -0.04 3.95 3.91 2weuB1 SER 50 HB3 -0.95 0.04 -0.05 -0.04 3.93 2.93 2weuB1 THR 51 H 0.17 0.06 -0.26 -0.55 8.28 7.71 2weuB1 THR 51 HA 0.22 0.15 0.34 -0.75 4.39 4.35 2weuB1 THR 51 HB 0.34 -0.00 0.11 -0.04 4.32 4.73 2weuB1 THR 51 HG23 0.20 0.03 0.02 -0.04 1.22 1.43 2weuB1 VAL 52 H 0.23 0.42 -0.48 -0.55 8.24 7.86 2weuB1 VAL 52 HA 0.20 0.03 0.51 -0.75 4.13 4.11 2weuB1 VAL 52 HB 0.25 -0.07 0.10 -0.04 2.12 2.37 2weuB1 VAL 52 HG13 0.64 0.05 -0.13 -0.04 0.97 1.49 2weuB1 VAL 52 HG23 0.06 -0.01 0.03 -0.04 0.95 0.98 2weuB1 ARG 53 H 0.14 0.45 -0.33 -0.55 8.46 8.17 2weuB1 ARG 53 HA 0.36 0.02 0.36 -0.75 4.34 4.32 2weuB1 ARG 53 HB2 -0.21 -0.00 0.05 -0.04 1.90 1.70 2weuB1 ARG 53 HB3 -0.19 0.10 0.13 -0.04 1.80 1.80 2weuB1 ARG 53 HG2 -0.22 -0.13 0.06 -0.04 1.67 1.34 2weuB1 ARG 53 HG3 -0.53 -0.00 -0.19 -0.04 1.67 0.91 2weuB1 ARG 53 HD2 -1.12 0.05 0.06 -0.04 3.22 2.17 2weuB1 ARG 53 HD3 -0.36 -0.06 -0.04 -0.04 3.22 2.72 2weuB1 HIS 54 H 0.13 0.33 -0.31 -0.55 8.41 8.02 2weuB1 HIS 54 HA 0.11 0.08 0.32 -0.75 4.63 4.39 2weuB1 HIS 54 HB2 0.14 -0.03 -0.06 -0.04 3.26 3.27 2weuB1 HIS 54 HB3 0.14 0.15 -0.30 -0.04 3.20 3.15 2weuB1 HIS 54 HD2 0.10 0.03 0.07 -0.04 6.97 7.13 2weuB1 HIS 54 HE1 0.05 0.10 -0.32 -0.04 7.75 7.54 2weuB1 PHE 55 H 0.31 0.19 -0.28 -0.55 8.34 8.01 2weuB1 PHE 55 HA 0.12 0.12 0.43 -0.75 4.62 4.54 2weuB1 PHE 55 HB2 -0.10 -0.08 0.09 -0.04 3.15 3.02 2weuB1 PHE 55 HB3 -0.21 0.12 0.18 -0.04 3.06 3.12 2weuB1 PHE 55 HD2 -0.72 -0.00 -0.09 -0.04 7.28 6.42 2weuB1 PHE 55 HE2 -0.34 0.05 -0.07 -0.04 7.38 6.98 2weuB1 PHE 55 HZ -0.14 0.02 0.02 -0.04 7.32 7.18 2weuB1 PHE 56 H 0.25 0.39 -0.02 -0.55 8.34 8.40 2weuB1 PHE 56 HA -0.10 0.02 0.33 -0.75 4.62 4.11 2weuB1 PHE 56 HB2 0.18 0.03 0.10 -0.04 3.15 3.42 2weuB1 PHE 56 HB3 0.15 0.07 -0.05 -0.04 3.06 3.19 2weuB1 PHE 56 HD2 -0.05 0.03 -0.14 -0.04 7.28 7.07 2weuB1 PHE 56 HE2 -0.47 -0.03 -0.11 -0.04 7.38 6.73 2weuB1 PHE 56 HZ -0.88 -0.04 -0.11 -0.04 7.32 6.25 2weuB1 ASP 57 H 0.18 0.62 -0.16 -0.55 8.40 8.50 2weuB1 ASP 57 HA 0.09 0.03 0.47 -0.75 4.63 4.48 2weuB1 ASP 57 HB2 0.07 0.10 0.13 -0.04 2.71 2.96 2weuB1 ASP 57 HB3 0.04 -0.02 0.06 -0.04 2.70 2.74 2weuB1 TYR 58 H 0.16 0.31 -0.29 -0.55 8.29 7.91 2weuB1 TYR 58 HA -0.04 0.04 0.35 -0.75 4.56 4.15 2weuB1 TYR 58 HB2 0.06 0.23 0.27 -0.04 3.06 3.58 2weuB1 TYR 58 HB3 -0.13 0.03 0.17 -0.04 2.98 3.01 2weuB1 TYR 58 HD2 -0.23 0.03 -0.18 -0.04 7.15 6.73 2weuB1 TYR 58 HE2 -0.31 -0.01 -0.25 -0.04 6.85 6.24 2weuB1 LEU 59 H -0.12 0.34 -0.19 -0.55 8.37 7.86 2weuB1 LEU 59 HA -0.04 0.09 0.46 -0.75 4.35 4.10 2weuB1 LEU 59 HB2 -0.34 0.02 0.09 -0.04 1.64 1.38 2weuB1 LEU 59 HB3 -0.51 -0.05 -0.07 -0.04 1.64 0.98 2weuB1 LEU 59 HG -0.53 0.06 -0.07 -0.04 1.64 1.05 2weuB1 LEU 59 HD13 -0.51 0.03 -0.15 -0.04 0.93 0.26 2weuB1 LEU 59 HD23 -0.68 -0.05 -0.10 -0.04 0.89 0.02 2weuB1 GLY 60 H 0.01 0.22 -0.49 -0.55 8.43 7.62 2weuB1 GLY 60 HA2 0.03 0.03 0.24 -0.51 4.01 3.80 2weuB1 GLY 60 HA3 0.05 0.10 0.63 -0.51 4.01 4.29 2weuB1 LEU 61 H 0.11 0.50 0.08 -0.55 8.37 8.51 2weuB1 LEU 61 HA 0.18 0.15 0.69 -0.75 4.35 4.62 2weuB1 LEU 61 HB2 0.24 -0.07 -0.02 -0.04 1.64 1.76 2weuB1 LEU 61 HB3 0.30 -0.05 -0.07 -0.04 1.64 1.79 2weuB1 LEU 61 HG -0.05 0.03 -0.25 -0.04 1.64 1.34 2weuB1 LEU 61 HD13 0.03 -0.03 -0.11 -0.04 0.93 0.78 2weuB1 LEU 61 HD23 0.20 0.04 -0.25 -0.04 0.89 0.84 2weuB1 ASP 62 H 0.18 0.20 0.17 -0.55 8.40 8.40 2weuB1 ASP 62 HA 0.13 0.22 0.91 -0.75 4.63 5.14 2weuB1 ASP 62 HB2 0.07 0.14 0.00 -0.04 2.71 2.88 2weuB1 ASP 62 HB3 0.05 -0.04 0.06 -0.04 2.70 2.73 2weuB1 GLU 63 H -0.00 0.25 0.11 -0.55 8.60 8.41 2weuB1 GLU 63 HA -1.36 -0.00 0.21 -0.75 4.29 2.39 2weuB1 GLU 63 HB2 -0.61 0.02 0.03 -0.04 2.09 1.49 2weuB1 GLU 63 HB3 -0.09 0.03 0.07 -0.04 1.99 1.96 2weuB1 GLU 63 HG2 0.05 -0.04 0.06 -0.04 2.34 2.37 2weuB1 GLU 63 HG3 -0.06 0.08 -0.21 -0.04 2.34 2.11 2weuB1 ARG 64 H -0.12 0.08 -0.26 -0.55 8.46 7.61 2weuB1 ARG 64 HA -0.22 0.14 0.46 -0.75 4.34 3.97 2weuB1 ARG 64 HB2 -0.05 -0.03 -0.01 -0.04 1.90 1.76 2weuB1 ARG 64 HB3 -0.09 0.11 0.07 -0.04 1.80 1.85 2weuB1 ARG 64 HG2 -0.04 0.05 -0.01 -0.04 1.67 1.63 2weuB1 ARG 64 HG3 -0.01 -0.12 0.01 -0.04 1.67 1.51 2weuB1 ARG 64 HD2 -0.03 0.07 -0.01 -0.04 3.22 3.21 2weuB1 ARG 64 HD3 0.04 0.02 -0.02 -0.04 3.22 3.22 2weuB1 GLU 65 H -0.12 0.38 -0.28 -0.55 8.60 8.03 2weuB1 GLU 65 HA -0.02 0.13 0.57 -0.75 4.29 4.22 2weuB1 GLU 65 HB2 0.19 -0.00 0.11 -0.04 2.09 2.35 2weuB1 GLU 65 HB3 0.19 -0.00 0.02 -0.04 1.99 2.16 2weuB1 GLU 65 HG2 0.09 0.04 0.04 -0.04 2.34 2.46 2weuB1 GLU 65 HG3 0.06 -0.09 0.09 -0.04 2.34 2.35 2weuB1 TRP 66 H -0.55 0.10 -0.07 -0.55 7.97 6.91 2weuB1 TRP 66 HA -0.46 0.21 0.61 -0.75 4.62 4.23 2weuB1 TRP 66 HB2 -0.96 -0.04 -0.06 -0.04 3.23 2.12 2weuB1 TRP 66 HB3 -1.34 0.03 -0.12 -0.04 3.23 1.76 2weuB1 TRP 66 HD1 -0.26 0.06 -0.18 -0.04 7.22 6.80 2weuB1 TRP 66 HE1 -0.57 -0.01 -0.39 -0.04 10.20 9.19 2weuB1 TRP 66 HE3 -0.44 -0.02 -0.39 -0.04 7.59 6.69 2weuB1 TRP 66 HZ2 -1.59 -0.01 -0.12 -0.04 7.44 5.68 2weuB1 TRP 66 HZ3 -0.23 -0.00 -0.14 -0.04 7.13 6.72 2weuB1 TRP 66 HH2 -1.01 -0.03 -0.13 -0.04 7.19 5.98 2weuB1 LEU 67 H -1.15 0.51 0.12 -0.55 8.37 7.30 2weuB1 LEU 67 HA -0.67 -0.05 0.20 -0.75 4.35 3.08 2weuB1 LEU 67 HB2 -1.49 -0.09 0.13 -0.04 1.64 0.15 2weuB1 LEU 67 HB3 -0.64 0.17 0.05 -0.04 1.64 1.18 2weuB1 LEU 67 HG -0.39 0.00 -0.20 -0.04 1.64 1.01 2weuB1 LEU 67 HD13 -0.43 -0.00 -0.00 -0.04 0.93 0.45 2weuB1 LEU 67 HD23 -0.44 0.01 -0.17 -0.04 0.89 0.24 2weuB1 PRO 68 HA -0.27 0.02 0.44 -0.51 4.44 4.13 2weuB1 PRO 68 HB2 -0.17 0.07 -0.04 -0.04 2.28 2.09 2weuB1 PRO 68 HB3 -0.28 0.03 0.02 -0.04 2.02 1.75 2weuB1 PRO 68 HG2 -0.23 0.30 0.05 -0.04 2.03 2.10 2weuB1 PRO 68 HG3 -0.32 0.01 -0.08 -0.04 2.03 1.59 2weuB1 PRO 68 HD2 -0.31 0.11 -0.39 -0.04 3.68 3.05 2weuB1 PRO 68 HD3 -0.43 0.10 0.06 -0.04 3.65 3.34 2weuB1 ARG 69 H -0.12 0.24 -0.24 -0.55 8.46 7.79 2weuB1 ARG 69 HA -0.02 0.07 0.54 -0.75 4.34 4.18 2weuB1 ARG 69 HB2 0.00 0.04 0.12 -0.04 1.90 2.03 2weuB1 ARG 69 HB3 -0.03 0.12 0.13 -0.04 1.80 1.97 2weuB1 ARG 69 HG2 0.04 -0.05 -0.28 -0.04 1.67 1.35 2weuB1 ARG 69 HG3 0.04 -0.03 0.05 -0.04 1.67 1.69 2weuB1 ARG 69 HD2 0.11 0.02 0.01 -0.04 3.22 3.33 2weuB1 ARG 69 HD3 0.20 0.02 -0.00 -0.04 3.22 3.39 2weuB1 CYS 70 H -0.02 0.43 -0.38 -0.55 8.50 7.98 2weuB1 CYS 70 HA 0.06 0.08 0.68 -0.75 4.58 4.64 2weuB1 CYS 70 HB2 0.18 0.10 0.06 -0.04 2.97 3.28 2weuB1 CYS 70 HB3 0.11 -0.15 0.15 -0.04 2.97 3.04 2weuB1 ALA 71 H 0.02 0.44 -0.48 -0.55 8.40 7.84 2weuB1 ALA 71 HA 0.11 0.13 0.34 -0.75 4.34 4.17 2weuB1 ALA 71 HB3 0.13 0.00 0.01 -0.04 1.41 1.51 2weuB1 GLY 72 H -0.04 0.41 -0.08 -0.55 8.43 8.17 2weuB1 GLY 72 HA2 0.16 0.15 0.21 -0.51 4.01 4.03 2weuB1 GLY 72 HA3 -0.04 -0.05 0.26 -0.51 4.01 3.68 2weuB1 GLY 73 H 0.13 0.58 0.39 -0.55 8.43 8.98 2weuB1 GLY 73 HA2 -0.05 0.12 0.71 -0.51 4.01 4.28 2weuB1 GLY 73 HA3 0.17 0.21 0.34 -0.51 4.01 4.22 2weuB1 TYR 74 H 0.09 0.20 0.14 -0.55 8.29 8.17 2weuB1 TYR 74 HA -0.08 0.22 1.04 -0.75 4.56 4.99 2weuB1 TYR 74 HB2 -0.09 0.01 0.10 -0.04 3.06 3.05 2weuB1 TYR 74 HB3 -0.21 0.03 -0.01 -0.04 2.98 2.75 2weuB1 TYR 74 HD2 -0.29 0.07 0.02 -0.04 7.15 6.90 2weuB1 TYR 74 HE2 -0.02 -0.02 -0.11 -0.04 6.85 6.67 2weuB1 LYS 75 H 0.06 0.61 0.13 -0.55 8.42 8.66 2weuB1 LYS 75 HA 0.07 0.23 0.61 -0.75 4.32 4.48 2weuB1 LYS 75 HB2 -0.80 0.04 -0.40 -0.04 1.87 0.68 2weuB1 LYS 75 HB3 0.00 -0.18 -0.24 -0.04 1.79 1.34 2weuB1 LYS 75 HG2 0.37 -0.08 -0.17 -0.04 1.46 1.54 2weuB1 LYS 75 HG3 0.25 0.01 0.06 -0.04 1.46 1.74 2weuB1 LYS 75 HD2 0.18 -0.03 -0.03 -0.04 1.69 1.77 2weuB1 LYS 75 HD3 0.30 0.03 -0.02 -0.04 1.68 1.96 2weuB1 LYS 75 HE2 0.16 -0.06 -0.15 -0.04 2.99 2.89 2weuB1 LYS 75 HE3 0.18 0.04 -0.15 -0.04 2.99 3.02 2weuB1 LEU 76 H 0.22 0.77 0.42 -0.55 8.37 9.24 2weuB1 LEU 76 HA 0.31 0.21 1.03 -0.75 4.35 5.15 2weuB1 LEU 76 HB2 0.09 0.08 0.09 -0.04 1.64 1.85 2weuB1 LEU 76 HB3 0.05 -0.12 0.14 -0.04 1.64 1.67 2weuB1 LEU 76 HG 0.07 0.12 -0.02 -0.04 1.64 1.77 2weuB1 LEU 76 HD13 -0.08 -0.00 -0.12 -0.04 0.93 0.69 2weuB1 LEU 76 HD23 0.07 -0.01 -0.03 -0.04 0.89 0.89 2weuB1 GLY 77 H 0.21 0.18 0.17 -0.55 8.43 8.44 2weuB1 GLY 77 HA2 -0.48 0.00 0.25 -0.51 4.01 3.27 2weuB1 GLY 77 HA3 -0.16 0.17 0.67 -0.51 4.01 4.18 2weuB1 ILE 78 H -0.05 0.56 0.31 -0.55 8.25 8.51 2weuB1 ILE 78 HA 0.03 0.34 1.05 -0.75 4.18 4.84 2weuB1 ILE 78 HB -0.02 -0.06 0.14 -0.04 1.89 1.91 2weuB1 ILE 78 HG12 0.01 0.00 -0.12 -0.04 1.49 1.34 2weuB1 ILE 78 HG13 -0.06 -0.11 -0.25 -0.04 1.21 0.75 2weuB1 ILE 78 HG23 -0.78 0.02 -0.27 -0.04 0.93 -0.15 2weuB1 ILE 78 HD13 0.07 0.03 -0.06 -0.04 0.88 0.88 2weuB1 ARG 79 H -0.01 0.72 0.31 -0.55 8.46 8.92 2weuB1 ARG 79 HA -0.61 0.18 0.91 -0.75 4.34 4.07 2weuB1 ARG 79 HB2 -0.62 0.01 0.02 -0.04 1.90 1.26 2weuB1 ARG 79 HB3 -0.12 -0.04 0.20 -0.04 1.80 1.80 2weuB1 ARG 79 HG2 -0.39 -0.03 -0.31 -0.04 1.67 0.89 2weuB1 ARG 79 HG3 -0.97 -0.01 -0.12 -0.04 1.67 0.52 2weuB1 ARG 79 HD2 -0.58 0.03 -0.11 -0.04 3.22 2.52 2weuB1 ARG 79 HD3 -0.08 -0.00 -0.07 -0.04 3.22 3.03 2weuB1 PHE 80 H -0.49 0.61 0.31 -0.55 8.34 8.21 2weuB1 PHE 80 HA -0.14 0.28 0.95 -0.75 4.62 4.96 2weuB1 PHE 80 HB2 -1.69 -0.02 0.16 -0.04 3.15 1.55 2weuB1 PHE 80 HB3 -0.80 0.01 0.02 -0.04 3.06 2.24 2weuB1 PHE 80 HD2 -0.88 0.04 -0.02 -0.04 7.28 6.38 2weuB1 PHE 80 HE2 -0.39 -0.05 -0.02 -0.04 7.38 6.88 2weuB1 PHE 80 HZ -0.25 0.05 -0.03 -0.04 7.32 7.06 2weuB1 GLU 81 H 0.27 0.54 0.31 -0.55 8.60 9.17 2weuB1 GLU 81 HA 0.20 0.30 1.23 -0.75 4.29 5.26 2weuB1 GLU 81 HB2 0.07 0.02 -0.05 -0.04 2.09 2.09 2weuB1 GLU 81 HB3 0.06 0.03 -0.09 -0.04 1.99 1.95 2weuB1 GLU 81 HG2 -0.04 -0.00 -0.20 -0.04 2.34 2.06 2weuB1 GLU 81 HG3 0.05 -0.07 -0.02 -0.04 2.34 2.27 2weuB1 ASN 82 H 0.17 0.70 0.29 -0.55 8.53 9.14 2weuB1 ASN 82 HA 0.02 0.05 0.33 -0.75 4.76 4.41 2weuB1 ASN 82 HB2 -0.08 0.18 -0.09 -0.04 2.88 2.85 2weuB1 ASN 82 HB3 -0.12 0.04 0.19 -0.04 2.79 2.86 2weuB1 ASN 82 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.97 2weuB1 ASN 82 HD22 -0.05 0.11 -0.04 -0.04 7.74 7.72 2weuB1 TRP 83 H 0.41 0.08 -0.33 -0.55 7.97 7.59 2weuB1 TRP 83 HA -0.31 0.11 0.54 -0.75 4.62 4.21 2weuB1 TRP 83 HB2 0.00 0.01 -0.03 -0.04 3.23 3.17 2weuB1 TRP 83 HB3 -0.12 0.06 0.02 -0.04 3.23 3.15 2weuB1 TRP 83 HD1 0.05 -0.08 -0.33 -0.04 7.22 6.81 2weuB1 TRP 83 HE1 0.12 0.40 -0.01 -0.04 10.20 10.67 2weuB1 TRP 83 HE3 0.00 0.10 -0.01 -0.04 7.59 7.64 2weuB1 TRP 83 HZ2 -0.16 -0.07 -0.19 -0.04 7.44 6.97 2weuB1 TRP 83 HZ3 -0.23 0.02 -0.15 -0.04 7.13 6.73 2weuB1 TRP 83 HH2 -0.36 -0.08 -0.13 -0.04 7.19 6.57 2weuB1 SER 84 H 0.12 0.02 -0.21 -0.55 8.46 7.84 2weuB1 SER 84 HA -0.04 0.00 0.93 -0.75 4.49 4.62 2weuB1 SER 84 HB2 0.06 -0.03 0.21 -0.04 3.95 4.15 2weuB1 SER 84 HB3 0.01 0.10 0.20 -0.04 3.93 4.20 2weuB1 GLU 85 H 0.03 0.17 0.11 -0.55 8.60 8.37 2weuB1 GLU 85 HA -0.00 0.14 0.53 -0.75 4.29 4.21 2weuB1 GLU 85 HB2 0.03 -0.05 0.14 -0.04 2.09 2.17 2weuB1 GLU 85 HB3 0.02 0.08 -0.02 -0.04 1.99 2.03 2weuB1 GLU 85 HG2 0.01 0.01 0.05 -0.04 2.34 2.38 2weuB1 GLU 85 HG3 0.02 0.02 0.04 -0.04 2.34 2.38 2weuB1 PRO 86 HA -0.02 0.02 0.43 -0.51 4.44 4.36 2weuB1 PRO 86 HB2 0.00 0.01 0.08 -0.04 2.28 2.33 2weuB1 PRO 86 HB3 -0.02 0.02 0.11 -0.04 2.02 2.10 2weuB1 PRO 86 HG2 -0.01 0.02 0.11 -0.04 2.03 2.11 2weuB1 PRO 86 HG3 -0.02 0.05 0.12 -0.04 2.03 2.13 2weuB1 PRO 86 HD2 -0.00 0.07 0.23 -0.04 3.68 3.93 2weuB1 PRO 86 HD3 -0.02 0.25 0.26 -0.04 3.65 4.10 2weuB1 GLY 87 H 0.02 0.11 0.24 -0.55 8.43 8.26 2weuB1 GLY 87 HA2 0.06 -0.01 0.36 -0.51 4.01 3.91 2weuB1 GLY 87 HA3 0.05 0.09 0.38 -0.51 4.01 4.02 2weuB1 GLU 88 H 0.07 0.44 -0.31 -0.55 8.60 8.25 2weuB1 GLU 88 HA 0.04 0.14 0.77 -0.75 4.29 4.48 2weuB1 GLU 88 HB2 0.07 -0.01 0.07 -0.04 2.09 2.18 2weuB1 GLU 88 HB3 0.02 -0.00 0.13 -0.04 1.99 2.09 2weuB1 GLU 88 HG2 0.03 0.12 -0.24 -0.04 2.34 2.22 2weuB1 GLU 88 HG3 0.02 -0.01 -0.01 -0.04 2.34 2.30 2weuB1 TYR 89 H -0.22 0.25 0.29 -0.55 8.29 8.06 2weuB1 TYR 89 HA 0.05 0.28 0.91 -0.75 4.56 5.04 2weuB1 TYR 89 HB2 -0.22 0.01 -0.02 -0.04 3.06 2.79 2weuB1 TYR 89 HB3 -0.04 -0.02 -0.19 -0.04 2.98 2.69 2weuB1 TYR 89 HD2 -0.22 0.05 -0.23 -0.04 7.15 6.71 2weuB1 TYR 89 HE2 0.00 0.01 -0.05 -0.04 6.85 6.78 2weuB1 PHE 90 H -0.24 0.57 0.39 -0.55 8.34 8.50 2weuB1 PHE 90 HA 0.09 0.04 0.52 -0.75 4.62 4.52 2weuB1 PHE 90 HB2 0.13 -0.15 0.19 -0.04 3.15 3.28 2weuB1 PHE 90 HB3 0.03 0.12 0.01 -0.04 3.06 3.19 2weuB1 PHE 90 HD2 0.06 0.06 -0.28 -0.04 7.28 7.07 2weuB1 PHE 90 HE2 -0.22 0.01 -0.27 -0.04 7.38 6.86 2weuB1 PHE 90 HZ -0.70 0.04 -0.08 -0.04 7.32 6.53 2weuB1 TYR 91 H 0.50 0.09 0.17 -0.55 8.29 8.50 2weuB1 TYR 91 HA -0.03 0.35 1.12 -0.75 4.56 5.25 2weuB1 TYR 91 HB2 0.08 -0.09 -0.03 -0.04 3.06 2.97 2weuB1 TYR 91 HB3 -0.06 0.03 -0.27 -0.04 2.98 2.64 2weuB1 TYR 91 HD2 -0.34 -0.05 -0.27 -0.04 7.15 6.45 2weuB1 TYR 91 HE2 -1.12 0.04 -0.15 -0.04 6.85 5.58 2weuB1 HIS 92 H 0.24 0.74 0.32 -0.55 8.41 9.17 2weuB1 HIS 92 HA 0.13 0.15 0.79 -0.75 4.63 4.95 2weuB1 HIS 92 HB2 0.19 0.04 0.08 -0.04 3.26 3.53 2weuB1 HIS 92 HB3 0.19 -0.05 0.27 -0.04 3.20 3.57 2weuB1 HIS 92 HD2 0.06 0.09 0.03 -0.04 6.97 7.10 2weuB1 HIS 92 HE1 0.09 -0.03 -0.03 -0.04 7.75 7.74 2weuB1 PRO 93 HA -0.22 0.24 0.69 -0.51 4.44 4.64 2weuB1 PRO 93 HB2 -0.22 0.05 -0.12 -0.04 2.28 1.95 2weuB1 PRO 93 HB3 -0.22 -0.04 -0.10 -0.04 2.02 1.61 2weuB1 PRO 93 HG2 -0.54 0.05 0.01 -0.04 2.03 1.51 2weuB1 PRO 93 HG3 -1.74 0.00 -0.02 -0.04 2.03 0.23 2weuB1 PRO 93 HD2 0.08 0.05 0.18 -0.04 3.68 3.96 2weuB1 PRO 93 HD3 -0.14 0.31 0.04 -0.04 3.65 3.82 2weuB1 PHE 94 H -0.09 0.65 0.19 -0.55 8.34 8.54 2weuB1 PHE 94 HA 0.05 0.02 0.71 -0.75 4.62 4.65 2weuB1 PHE 94 HB2 -0.01 0.26 0.07 -0.04 3.15 3.43 2weuB1 PHE 94 HB3 -0.01 0.18 0.10 -0.04 3.06 3.29 2weuB1 PHE 94 HD2 -0.01 0.09 -0.13 -0.04 7.28 7.19 2weuB1 PHE 94 HE2 -0.09 -0.05 -0.11 -0.04 7.38 7.09 2weuB1 PHE 94 HZ 0.04 0.20 0.04 -0.04 7.32 7.56 2weuB1 GLU 95 H -0.08 0.44 -0.31 -0.55 8.60 8.10 2weuB1 GLU 95 HA -0.07 0.11 0.66 -0.75 4.29 4.24 2weuB1 GLU 95 HB2 -0.01 0.12 -0.30 -0.04 2.09 1.85 2weuB1 GLU 95 HB3 -0.23 -0.07 -0.09 -0.04 1.99 1.56 2weuB1 GLU 95 HG2 0.10 0.22 -0.13 -0.04 2.34 2.49 2weuB1 GLU 95 HG3 0.03 0.04 0.08 -0.04 2.34 2.46 2weuB1 ARG 96 H -0.17 0.14 0.12 -0.55 8.46 8.00 2weuB1 ARG 96 HA -0.96 0.03 0.68 -0.75 4.34 3.34 2weuB1 ARG 96 HB2 -0.08 0.03 0.06 -0.04 1.90 1.87 2weuB1 ARG 96 HB3 -0.07 0.05 0.09 -0.04 1.80 1.83 2weuB1 ARG 96 HG2 -0.13 -0.05 0.00 -0.04 1.67 1.45 2weuB1 ARG 96 HG3 -0.08 -0.02 0.03 -0.04 1.67 1.57 2weuB1 ARG 96 HD2 0.03 0.02 0.03 -0.04 3.22 3.26 2weuB1 ARG 96 HD3 0.06 -0.01 0.03 -0.04 3.22 3.26 2weuB1 LEU 97 H 0.00 0.01 0.19 -0.55 8.37 8.03 2weuB1 LEU 97 HA 0.02 0.18 0.68 -0.75 4.35 4.47 2weuB1 LEU 97 HB2 0.13 -0.06 0.19 -0.04 1.64 1.85 2weuB1 LEU 97 HB3 0.08 -0.09 0.16 -0.04 1.64 1.74 2weuB1 LEU 97 HG 0.30 0.05 0.08 -0.04 1.64 2.03 2weuB1 LEU 97 HD13 0.27 -0.04 0.06 -0.04 0.93 1.18 2weuB1 LEU 97 HD23 -0.10 0.01 0.03 -0.04 0.89 0.79 2weuB1 ARG 98 H -0.04 0.18 0.23 -0.55 8.46 8.29 2weuB1 ARG 98 HA 0.00 0.15 0.69 -0.75 4.34 4.44 2weuB1 ARG 98 HB2 -0.07 -0.01 0.11 -0.04 1.90 1.89 2weuB1 ARG 98 HB3 -0.04 0.03 0.07 -0.04 1.80 1.82 2weuB1 ARG 98 HG2 -0.02 0.02 0.05 -0.04 1.67 1.68 2weuB1 ARG 98 HG3 -0.02 0.04 0.06 -0.04 1.67 1.70 2weuB1 ARG 98 HD2 -0.07 0.02 0.03 -0.04 3.22 3.16 2weuB1 ARG 98 HD3 -0.05 0.00 0.02 -0.04 3.22 3.16 2weuB1 VAL 99 H 0.02 0.26 0.14 -0.55 8.24 8.11 2weuB1 VAL 99 HA 0.14 0.18 0.74 -0.75 4.13 4.44 2weuB1 VAL 99 HB 0.05 0.02 0.02 -0.04 2.12 2.17 2weuB1 VAL 99 HG13 0.08 -0.04 -0.47 -0.04 0.97 0.50 2weuB1 VAL 99 HG23 0.05 0.01 -0.23 -0.04 0.95 0.74 2weuB1 VAL 100 H 0.33 0.86 0.16 -0.55 8.24 9.04 2weuB1 VAL 100 HA 0.07 0.12 0.88 -0.75 4.13 4.45 2weuB1 VAL 100 HB -0.10 0.05 0.04 -0.04 2.12 2.07 2weuB1 VAL 100 HG13 -0.21 -0.00 -0.30 -0.04 0.97 0.42 2weuB1 VAL 100 HG23 -0.14 0.00 -0.25 -0.04 0.95 0.52 2weuB1 ASP 101 H 0.12 0.19 0.09 -0.55 8.40 8.25 2weuB1 ASP 101 HA 0.15 0.06 0.31 -0.75 4.63 4.39 2weuB1 ASP 101 HB2 0.50 0.12 -0.18 -0.04 2.71 3.11 2weuB1 ASP 101 HB3 0.30 0.05 0.19 -0.04 2.70 3.20 2weuB1 GLY 102 H 0.12 0.04 -0.34 -0.55 8.43 7.72 2weuB1 GLY 102 HA2 -0.04 -0.02 0.22 -0.51 4.01 3.67 2weuB1 GLY 102 HA3 -0.10 0.16 0.51 -0.51 4.01 4.07 2weuB1 PHE 103 H 0.43 0.52 -0.41 -0.55 8.34 8.33 2weuB1 PHE 103 HA -0.02 0.10 0.88 -0.75 4.62 4.82 2weuB1 PHE 103 HB2 -0.40 0.10 0.05 -0.04 3.15 2.85 2weuB1 PHE 103 HB3 -0.41 -0.05 0.03 -0.04 3.06 2.58 2weuB1 PHE 103 HD2 -0.11 0.07 -0.05 -0.04 7.28 7.15 2weuB1 PHE 103 HE2 -0.09 0.01 -0.04 -0.04 7.38 7.23 2weuB1 PHE 103 HZ -0.10 -0.02 -0.06 -0.04 7.32 7.10 2weuB1 ASN 104 H 0.12 0.11 0.16 -0.55 8.53 8.37 2weuB1 ASN 104 HA 0.17 0.28 0.71 -0.75 4.76 5.17 2weuB1 ASN 104 HB2 0.12 0.01 0.14 -0.04 2.88 3.11 2weuB1 ASN 104 HB3 0.10 0.05 0.08 -0.04 2.79 2.98 2weuB1 ASN 104 HD21 0.09 0.10 0.04 -0.04 7.03 7.22 2weuB1 ASN 104 HD22 0.09 0.03 0.05 -0.04 7.74 7.87 2weuB1 MET 105 H 0.12 0.41 0.25 -0.55 8.47 8.71 2weuB1 MET 105 HA 0.30 0.09 0.32 -0.75 4.52 4.47 2weuB1 MET 105 HB2 -0.04 -0.03 0.15 -0.04 2.15 2.20 2weuB1 MET 105 HB3 -0.09 0.07 0.04 -0.04 2.03 2.01 2weuB1 MET 105 HG2 -0.05 0.08 0.10 -0.04 2.63 2.71 2weuB1 MET 105 HG3 -0.23 0.09 0.04 -0.04 2.56 2.42 2weuB1 MET 105 HE3 -1.13 0.03 -0.03 -0.04 2.10 0.92 2weuB1 ALA 106 H 0.23 0.04 -0.19 -0.55 8.40 7.94 2weuB1 ALA 106 HA 0.51 0.14 0.46 -0.75 4.34 4.70 2weuB1 ALA 106 HB3 0.17 0.02 0.03 -0.04 1.41 1.60 2weuB1 GLU 107 H 0.17 0.05 -0.18 -0.55 8.60 8.09 2weuB1 GLU 107 HA 0.08 0.10 0.51 -0.75 4.29 4.22 2weuB1 GLU 107 HB2 -0.02 0.13 0.09 -0.04 2.09 2.25 2weuB1 GLU 107 HB3 -0.13 0.02 0.05 -0.04 1.99 1.89 2weuB1 GLU 107 HG2 0.10 -0.09 0.09 -0.04 2.34 2.39 2weuB1 GLU 107 HG3 0.14 -0.04 0.10 -0.04 2.34 2.51 2weuB1 TRP 108 H 0.31 0.32 -0.25 -0.55 7.97 7.80 2weuB1 TRP 108 HA 0.09 0.06 0.31 -0.75 4.62 4.32 2weuB1 TRP 108 HB2 0.16 0.04 0.07 -0.04 3.23 3.46 2weuB1 TRP 108 HB3 0.29 -0.01 -0.06 -0.04 3.23 3.40 2weuB1 TRP 108 HD1 0.05 0.03 -0.30 -0.04 7.22 6.97 2weuB1 TRP 108 HE1 0.12 0.44 0.13 -0.04 10.20 10.85 2weuB1 TRP 108 HE3 0.03 -0.00 0.01 -0.04 7.59 7.59 2weuB1 TRP 108 HZ2 0.05 0.04 -0.06 -0.04 7.44 7.42 2weuB1 TRP 108 HZ3 -0.05 0.12 -0.09 -0.04 7.13 7.07 2weuB1 TRP 108 HH2 -0.06 0.04 -0.16 -0.04 7.19 6.98 2weuB1 TRP 109 H 0.67 0.48 -0.28 -0.55 7.97 8.29 2weuB1 TRP 109 HA 0.16 -0.05 0.37 -0.75 4.62 4.34 2weuB1 TRP 109 HB2 0.42 0.03 0.10 -0.04 3.23 3.74 2weuB1 TRP 109 HB3 0.28 0.11 0.17 -0.04 3.23 3.75 2weuB1 TRP 109 HD1 -0.24 -0.05 -0.00 -0.04 7.22 6.89 2weuB1 TRP 109 HE1 -0.08 0.11 -0.16 -0.04 10.20 10.03 2weuB1 TRP 109 HE3 0.08 0.05 -0.12 -0.04 7.59 7.56 2weuB1 TRP 109 HZ2 0.01 0.35 -0.14 -0.04 7.44 7.61 2weuB1 TRP 109 HZ3 -0.04 0.07 -0.06 -0.04 7.13 7.06 2weuB1 TRP 109 HH2 -0.00 0.11 -0.04 -0.04 7.19 7.22 2weuB1 LEU 110 H 0.35 0.43 -0.14 -0.55 8.37 8.46 2weuB1 LEU 110 HA -0.18 0.07 0.40 -0.75 4.35 3.88 2weuB1 LEU 110 HB2 0.05 0.06 0.16 -0.04 1.64 1.87 2weuB1 LEU 110 HB3 -0.01 0.03 -0.02 -0.04 1.64 1.60 2weuB1 LEU 110 HG 0.30 0.05 0.08 -0.04 1.64 2.03 2weuB1 LEU 110 HD13 0.06 -0.02 0.00 -0.04 0.93 0.93 2weuB1 LEU 110 HD23 0.12 0.03 -0.03 -0.04 0.89 0.97 2weuB1 ALA 111 H 0.07 0.19 -0.43 -0.55 8.40 7.68 2weuB1 ALA 111 HA -0.05 0.13 0.59 -0.75 4.34 4.24 2weuB1 ALA 111 HB3 0.03 -0.03 0.04 -0.04 1.41 1.41 2weuB1 VAL 112 H 0.09 0.53 0.14 -0.55 8.24 8.44 2weuB1 VAL 112 HA -0.05 0.25 1.01 -0.75 4.13 4.59 2weuB1 VAL 112 HB 0.03 -0.06 0.15 -0.04 2.12 2.21 2weuB1 VAL 112 HG13 0.15 -0.02 -0.17 -0.04 0.97 0.89 2weuB1 VAL 112 HG23 0.28 0.02 -0.12 -0.04 0.95 1.08 2weuB1 GLY 113 H -0.31 0.52 0.08 -0.55 8.43 8.17 2weuB1 GLY 113 HA2 -0.45 0.02 0.47 -0.51 4.01 3.54 2weuB1 GLY 113 HA3 -0.71 0.01 0.30 -0.51 4.01 3.11 2weuB1 ASP 114 H -0.19 0.11 0.11 -0.55 8.40 7.88 2weuB1 ASP 114 HA -0.16 0.11 0.65 -0.75 4.63 4.47 2weuB1 ASP 114 HB2 -0.08 0.05 0.13 -0.04 2.71 2.76 2weuB1 ASP 114 HB3 0.01 -0.00 0.21 -0.04 2.70 2.88 2weuB1 ARG 115 H -0.27 0.32 0.14 -0.55 8.46 8.09 2weuB1 ARG 115 HA -0.30 0.12 0.27 -0.75 4.34 3.68 2weuB1 ARG 115 HB2 -0.23 -0.03 0.05 -0.04 1.90 1.65 2weuB1 ARG 115 HB3 -0.22 0.02 0.09 -0.04 1.80 1.65 2weuB1 ARG 115 HG2 -0.80 0.06 -0.11 -0.04 1.67 0.78 2weuB1 ARG 115 HG3 -0.39 0.04 0.01 -0.04 1.67 1.29 2weuB1 ARG 115 HD2 -0.43 -0.00 -0.01 -0.04 3.22 2.74 2weuB1 ARG 115 HD3 -1.95 -0.08 -0.12 -0.04 3.22 1.03 2weuB1 ARG 116 H -0.03 -0.05 -0.48 -0.55 8.46 7.35 2weuB1 ARG 116 HA 0.01 0.16 0.61 -0.75 4.34 4.37 2weuB1 ARG 116 HB2 -0.00 -0.04 -0.01 -0.04 1.90 1.81 2weuB1 ARG 116 HB3 0.00 0.01 0.05 -0.04 1.80 1.82 2weuB1 ARG 116 HG2 -0.02 0.05 -0.02 -0.04 1.67 1.63 2weuB1 ARG 116 HG3 -0.05 -0.08 -0.03 -0.04 1.67 1.48 2weuB1 ARG 116 HD2 -0.02 0.01 -0.01 -0.04 3.22 3.16 2weuB1 ARG 116 HD3 -0.03 0.01 -0.01 -0.04 3.22 3.14 2weuB1 THR 117 H 0.10 0.20 -0.15 -0.55 8.28 7.88 2weuB1 THR 117 HA 0.05 0.21 0.83 -0.75 4.39 4.72 2weuB1 THR 117 HB 0.00 -0.11 0.16 -0.04 4.32 4.33 2weuB1 THR 117 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.10 2weuB1 SER 118 H -0.00 0.08 0.16 -0.55 8.46 8.15 2weuB1 SER 118 HA 0.05 0.20 0.34 -0.75 4.49 4.33 2weuB1 SER 118 HB2 0.08 -0.07 0.21 -0.04 3.95 4.12 2weuB1 SER 118 HB3 0.04 0.24 0.25 -0.04 3.93 4.42 2weuB1 PHE 119 H -0.23 0.31 0.16 -0.55 8.34 8.02 2weuB1 PHE 119 HA -1.88 0.11 0.55 -0.75 4.62 2.65 2weuB1 PHE 119 HB2 -1.86 0.13 0.07 -0.04 3.15 1.45 2weuB1 PHE 119 HB3 -0.67 0.04 0.08 -0.04 3.06 2.47 2weuB1 PHE 119 HD2 -0.65 0.03 -0.02 -0.04 7.28 6.60 2weuB1 PHE 119 HE2 -0.01 -0.07 -0.03 -0.04 7.38 7.24 2weuB1 PHE 119 HZ -0.06 -0.07 -0.06 -0.04 7.32 7.09 2weuB1 SER 120 H -0.09 0.15 -0.13 -0.55 8.46 7.85 2weuB1 SER 120 HA -0.56 0.06 0.32 -0.75 4.49 3.56 2weuB1 SER 120 HB2 0.45 0.04 0.14 -0.04 3.95 4.53 2weuB1 SER 120 HB3 0.34 0.13 0.17 -0.04 3.93 4.54 2weuB1 GLU 121 H -0.31 0.20 -0.32 -0.55 8.60 7.62 2weuB1 GLU 121 HA -0.72 0.04 0.47 -0.75 4.29 3.33 2weuB1 GLU 121 HB2 -0.80 -0.07 0.10 -0.04 2.09 1.28 2weuB1 GLU 121 HB3 -0.26 0.13 0.05 -0.04 1.99 1.87 2weuB1 GLU 121 HG2 -0.17 0.04 -0.11 -0.04 2.34 2.05 2weuB1 GLU 121 HG3 -0.37 -0.02 0.03 -0.04 2.34 1.94 2weuB1 ALA 122 H -0.29 0.31 -0.25 -0.55 8.40 7.61 2weuB1 ALA 122 HA -0.02 0.08 0.40 -0.75 4.34 4.04 2weuB1 ALA 122 HB3 -0.05 0.02 0.09 -0.04 1.41 1.43 2weuB1 CYS 123 H -0.50 0.29 -0.18 -0.55 8.50 7.56 2weuB1 CYS 123 HA -0.17 0.15 0.45 -0.75 4.58 4.25 2weuB1 CYS 123 HB2 -1.47 0.09 -0.01 -0.04 2.97 1.53 2weuB1 CYS 123 HB3 -0.85 -0.15 0.03 -0.04 2.97 1.96 2weuB1 TYR 124 H -0.13 0.49 -0.16 -0.55 8.29 7.94 2weuB1 TYR 124 HA -0.06 0.16 1.03 -0.75 4.56 4.93 2weuB1 TYR 124 HB2 -0.03 0.10 0.11 -0.04 3.06 3.19 2weuB1 TYR 124 HB3 -0.02 -0.17 -0.02 -0.04 2.98 2.73 2weuB1 TYR 124 HD2 -0.09 -0.00 -0.02 -0.04 7.15 6.99 2weuB1 TYR 124 HE2 0.02 -0.02 -0.18 -0.04 6.85 6.62 2weuB1 LEU 125 H 0.10 0.20 0.13 -0.55 8.37 8.26 2weuB1 LEU 125 HA 0.02 0.17 0.49 -0.75 4.35 4.28 2weuB1 LEU 125 HB2 0.08 -0.03 0.07 -0.04 1.64 1.71 2weuB1 LEU 125 HB3 -0.01 0.06 -0.03 -0.04 1.64 1.62 2weuB1 LEU 125 HG 0.05 -0.04 0.08 -0.04 1.64 1.69 2weuB1 LEU 125 HD13 0.12 0.01 -0.01 -0.04 0.93 1.02 2weuB1 LEU 125 HD23 0.02 0.02 -0.01 -0.04 0.89 0.87 2weuB1 THR 126 H 0.06 0.08 -0.20 -0.55 8.28 7.66 2weuB1 THR 126 HA -0.11 0.11 0.29 -0.75 4.39 3.93 2weuB1 THR 126 HB -0.08 -0.05 -0.03 -0.04 4.32 4.11 2weuB1 THR 126 HG23 -0.15 0.03 -0.18 -0.04 1.22 0.87 2weuB1 HIS 127 H 0.10 0.24 -0.45 -0.55 8.41 7.76 2weuB1 HIS 127 HA -0.45 -0.02 0.21 -0.75 4.63 3.62 2weuB1 HIS 127 HB2 0.09 0.04 -0.08 -0.04 3.26 3.26 2weuB1 HIS 127 HB3 0.01 0.18 0.09 -0.04 3.20 3.44 2weuB1 HIS 127 HD2 0.06 0.05 -0.36 -0.04 6.97 6.68 2weuB1 HIS 127 HE1 0.11 0.04 0.00 -0.04 7.75 7.87 2weuB1 ARG 128 H 0.06 0.34 -0.15 -0.55 8.46 8.16 2weuB1 ARG 128 HA 0.09 0.04 0.46 -0.75 4.34 4.17 2weuB1 ARG 128 HB2 0.02 0.08 0.14 -0.04 1.90 2.10 2weuB1 ARG 128 HB3 0.02 0.02 0.04 -0.04 1.80 1.85 2weuB1 ARG 128 HG2 0.15 -0.02 -0.02 -0.04 1.67 1.74 2weuB1 ARG 128 HG3 0.13 -0.03 0.00 -0.04 1.67 1.73 2weuB1 ARG 128 HD2 0.02 -0.02 0.01 -0.04 3.22 3.19 2weuB1 ARG 128 HD3 0.02 0.06 0.04 -0.04 3.22 3.29 2weuB1 LEU 129 H -0.11 0.40 -0.14 -0.55 8.37 7.97 2weuB1 LEU 129 HA -0.12 0.07 0.44 -0.75 4.35 3.99 2weuB1 LEU 129 HB2 -0.20 0.02 0.09 -0.04 1.64 1.51 2weuB1 LEU 129 HB3 -0.21 0.04 -0.11 -0.04 1.64 1.32 2weuB1 LEU 129 HG -0.38 0.06 -0.08 -0.04 1.64 1.19 2weuB1 LEU 129 HD13 -0.19 0.07 -0.09 -0.04 0.93 0.68 2weuB1 LEU 129 HD23 -0.70 -0.03 -0.13 -0.04 0.89 -0.01 2weuB1 CYS 130 H -0.30 0.67 -0.17 -0.55 8.50 8.16 2weuB1 CYS 130 HA 0.02 0.06 0.51 -0.75 4.58 4.41 2weuB1 CYS 130 HB2 -1.27 0.11 0.03 -0.04 2.97 1.79 2weuB1 CYS 130 HB3 -0.84 -0.05 -0.12 -0.04 2.97 1.92 2weuB1 GLU 131 H -0.15 0.43 -0.10 -0.55 8.60 8.23 2weuB1 GLU 131 HA 0.08 0.04 0.54 -0.75 4.29 4.20 2weuB1 GLU 131 HB2 0.06 0.05 0.13 -0.04 2.09 2.29 2weuB1 GLU 131 HB3 0.10 -0.03 0.04 -0.04 1.99 2.06 2weuB1 GLU 131 HG2 -0.08 0.16 0.05 -0.04 2.34 2.44 2weuB1 GLU 131 HG3 0.22 -0.08 -0.03 -0.04 2.34 2.41 2weuB1 ALA 132 H -0.01 0.39 -0.31 -0.55 8.40 7.93 2weuB1 ALA 132 HA 0.03 0.08 0.59 -0.75 4.34 4.29 2weuB1 ALA 132 HB3 -0.01 -0.00 0.08 -0.04 1.41 1.44 2weuB1 LYS 133 H 0.06 0.22 -0.59 -0.55 8.42 7.56 2weuB1 LYS 133 HA 0.08 0.02 0.37 -0.75 4.32 4.04 2weuB1 LYS 133 HB2 0.04 0.09 -0.09 -0.04 1.87 1.88 2weuB1 LYS 133 HB3 0.05 -0.07 0.28 -0.04 1.79 2.00 2weuB1 LYS 133 HG2 0.06 -0.05 0.03 -0.04 1.46 1.46 2weuB1 LYS 133 HG3 0.08 0.09 -0.16 -0.04 1.46 1.43 2weuB1 LYS 133 HD2 0.03 -0.04 -0.03 -0.04 1.69 1.60 2weuB1 LYS 133 HD3 0.01 0.10 -0.14 -0.04 1.68 1.62 2weuB1 LYS 133 HE2 -0.00 -0.08 -0.02 -0.04 2.99 2.85 2weuB1 LYS 133 HE3 0.01 -0.03 -0.10 -0.04 2.99 2.83 2weuB1 ARG 134 H -0.02 0.49 -0.02 -0.55 8.46 8.36 2weuB1 ARG 134 HA -0.01 0.14 0.56 -0.75 4.34 4.27 2weuB1 ARG 134 HB2 -0.14 -0.14 0.00 -0.04 1.90 1.58 2weuB1 ARG 134 HB3 -0.12 0.15 -0.00 -0.04 1.80 1.78 2weuB1 ARG 134 HG2 -0.05 -0.06 -0.10 -0.04 1.67 1.42 2weuB1 ARG 134 HG3 -0.09 -0.09 -0.04 -0.04 1.67 1.41 2weuB1 ARG 134 HD2 -0.03 0.19 0.03 -0.04 3.22 3.38 2weuB1 ARG 134 HD3 -0.03 0.11 -0.25 -0.04 3.22 3.01 2weuB1 ALA 135 H -0.03 0.61 0.08 -0.55 8.40 8.51 2weuB1 ALA 135 HA -0.09 0.08 0.71 -0.75 4.34 4.29 2weuB1 ALA 135 HB3 -0.08 0.03 -0.04 -0.04 1.41 1.27 2weuB1 PRO 136 HA -0.09 0.14 0.56 -0.51 4.44 4.54 2weuB1 PRO 136 HB2 -0.08 -0.06 0.03 -0.04 2.28 2.12 2weuB1 PRO 136 HB3 -0.06 0.06 0.02 -0.04 2.02 2.00 2weuB1 PRO 136 HG2 -1.45 0.03 -0.08 -0.04 2.03 0.49 2weuB1 PRO 136 HG3 -1.30 0.01 -0.01 -0.04 2.03 0.69 2weuB1 PRO 136 HD2 -0.85 0.07 0.16 -0.04 3.68 3.01 2weuB1 PRO 136 HD3 -0.40 0.18 0.13 -0.04 3.65 3.52 2weuB1 ARG 137 H -0.50 0.12 -0.36 -0.55 8.46 7.16 2weuB1 ARG 137 HA -0.17 0.27 0.86 -0.75 4.34 4.55 2weuB1 ARG 137 HB2 -1.26 -0.07 -0.14 -0.04 1.90 0.39 2weuB1 ARG 137 HB3 -0.39 0.05 -0.29 -0.04 1.80 1.14 2weuB1 ARG 137 HG2 -0.16 0.02 -0.33 -0.04 1.67 1.17 2weuB1 ARG 137 HG3 -0.49 -0.14 -0.43 -0.04 1.67 0.57 2weuB1 ARG 137 HD2 -0.21 -0.05 -0.14 -0.04 3.22 2.78 2weuB1 ARG 137 HD3 -0.03 0.25 -0.10 -0.04 3.22 3.30 2weuB1 MET 138 H -0.06 0.57 0.09 -0.55 8.47 8.53 2weuB1 MET 138 HA 0.00 0.19 0.64 -0.75 4.52 4.60 2weuB1 MET 138 HB2 0.02 -0.17 0.04 -0.04 2.15 2.00 2weuB1 MET 138 HB3 0.03 -0.05 0.09 -0.04 2.03 2.06 2weuB1 MET 138 HG2 0.00 0.08 -0.09 -0.04 2.63 2.58 2weuB1 MET 138 HG3 0.01 -0.02 -0.06 -0.04 2.56 2.46 2weuB1 MET 138 HE3 0.02 0.00 -0.13 -0.04 2.10 1.95 2weuB1 LEU 139 H 0.08 0.22 0.14 -0.55 8.37 8.27 2weuB1 LEU 139 HA 0.25 0.12 0.28 -0.75 4.35 4.25 2weuB1 LEU 139 HB2 0.06 -0.03 0.11 -0.04 1.64 1.74 2weuB1 LEU 139 HB3 0.05 0.05 0.04 -0.04 1.64 1.74 2weuB1 LEU 139 HG 0.08 0.01 0.11 -0.04 1.64 1.80 2weuB1 LEU 139 HD13 0.04 0.01 0.03 -0.04 0.93 0.96 2weuB1 LEU 139 HD23 0.08 0.00 -0.03 -0.04 0.89 0.90 2weuB1 ASP 140 H 0.07 0.02 -0.33 -0.55 8.40 7.61 2weuB1 ASP 140 HA 0.05 0.17 0.52 -0.75 4.63 4.62 2weuB1 ASP 140 HB2 0.03 0.04 0.12 -0.04 2.71 2.86 2weuB1 ASP 140 HB3 0.03 -0.00 0.05 -0.04 2.70 2.74 2weuB1 GLY 141 H 0.17 0.72 -0.47 -0.55 8.43 8.30 2weuB1 GLY 141 HA2 0.22 0.03 0.18 -0.51 4.01 3.94 2weuB1 GLY 141 HA3 0.11 0.12 0.58 -0.51 4.01 4.31 2weuB1 SER 142 H 0.03 -0.03 -0.26 -0.55 8.46 7.65 2weuB1 SER 142 HA 0.01 0.08 0.29 -0.75 4.49 4.12 2weuB1 SER 142 HB2 0.00 0.08 0.00 -0.04 3.95 3.99 2weuB1 SER 142 HB3 0.02 0.02 -0.03 -0.04 3.93 3.89 2weuB1 LEU 143 H -0.01 0.09 0.16 -0.55 8.37 8.05 2weuB1 LEU 143 HA -0.05 0.21 0.57 -0.75 4.35 4.32 2weuB1 LEU 143 HB2 0.00 0.03 0.17 -0.04 1.64 1.80 2weuB1 LEU 143 HB3 -0.09 -0.03 0.20 -0.04 1.64 1.68 2weuB1 LEU 143 HG -0.36 -0.05 0.03 -0.04 1.64 1.22 2weuB1 LEU 143 HD13 0.00 0.05 0.05 -0.04 0.93 0.99 2weuB1 LEU 143 HD23 -0.24 -0.01 0.11 -0.04 0.89 0.70 2weuB1 PHE 144 H 0.04 0.46 0.21 -0.55 8.34 8.50 2weuB1 PHE 144 HA -0.06 0.10 0.11 -0.75 4.62 4.01 2weuB1 PHE 144 HB2 -0.07 -0.01 0.02 -0.04 3.15 3.05 2weuB1 PHE 144 HB3 -0.11 0.14 -0.01 -0.04 3.06 3.04 2weuB1 PHE 144 HD2 -0.10 0.09 0.10 -0.04 7.28 7.33 2weuB1 PHE 144 HE2 -0.08 -0.02 0.01 -0.04 7.38 7.24 2weuB1 PHE 144 HZ -0.07 -0.02 0.02 -0.04 7.32 7.21 2weuB1 SER 151 HA -0.02 -0.09 0.21 -0.75 4.49 3.84 2weuB1 SER 151 HB2 0.01 0.01 -0.03 -0.04 3.95 3.90 2weuB1 SER 151 HB3 0.02 -0.02 0.02 -0.04 3.93 3.91 2weuB1 LEU 152 H -0.02 0.11 0.05 -0.55 8.37 7.96 2weuB1 LEU 152 HA 0.01 0.14 0.39 -0.75 4.35 4.14 2weuB1 LEU 152 HB2 0.02 0.07 -0.08 -0.04 1.64 1.61 2weuB1 LEU 152 HB3 0.08 -0.02 0.00 -0.04 1.64 1.66 2weuB1 LEU 152 HG -0.11 -0.03 -0.07 -0.04 1.64 1.38 2weuB1 LEU 152 HD13 -0.50 -0.01 -0.18 -0.04 0.93 0.21 2weuB1 LEU 152 HD23 -0.00 0.01 -0.08 -0.04 0.89 0.77 2weuB1 GLY 153 H 0.01 0.01 -0.44 -0.55 8.43 7.46 2weuB1 GLY 153 HA2 -0.03 0.08 0.21 -0.51 4.01 3.77 2weuB1 GLY 153 HA3 -0.02 0.02 0.40 -0.51 4.01 3.90 2weuB1 ARG 154 H -0.08 0.12 0.10 -0.55 8.46 8.05 2weuB1 ARG 154 HA -0.18 0.13 0.70 -0.75 4.34 4.23 2weuB1 ARG 154 HB2 -0.20 -0.05 0.21 -0.04 1.90 1.82 2weuB1 ARG 154 HB3 -0.43 -0.01 0.09 -0.04 1.80 1.41 2weuB1 ARG 154 HG2 -1.36 0.09 0.04 -0.04 1.67 0.40 2weuB1 ARG 154 HG3 -0.43 0.01 -0.09 -0.04 1.67 1.12 2weuB1 ARG 154 HD2 -0.30 0.08 0.02 -0.04 3.22 2.98 2weuB1 ARG 154 HD3 -0.22 -0.10 0.04 -0.04 3.22 2.90 2weuB1 SER 155 H 0.25 0.36 0.04 -0.55 8.46 8.57 2weuB1 SER 155 HA 0.17 0.13 0.70 -0.75 4.49 4.75 2weuB1 SER 155 HB2 0.18 -0.10 0.08 -0.04 3.95 4.07 2weuB1 SER 155 HB3 0.15 0.18 -0.13 -0.04 3.93 4.09 2weuB1 THR 156 H 0.08 0.14 0.12 -0.55 8.28 8.07 2weuB1 THR 156 HA 0.10 0.25 0.78 -0.75 4.39 4.77 2weuB1 THR 156 HB 0.03 -0.08 0.11 -0.04 4.32 4.34 2weuB1 THR 156 HG23 0.10 0.07 -0.17 -0.04 1.22 1.18 2weuB1 LEU 157 H -0.00 0.19 0.09 -0.55 8.37 8.11 2weuB1 LEU 157 HA -0.32 0.08 0.37 -0.75 4.35 3.71 2weuB1 LEU 157 HB2 0.06 0.02 0.06 -0.04 1.64 1.74 2weuB1 LEU 157 HB3 0.09 0.02 0.01 -0.04 1.64 1.72 2weuB1 LEU 157 HG 0.14 0.00 0.03 -0.04 1.64 1.78 2weuB1 LEU 157 HD13 0.41 0.00 -0.05 -0.04 0.93 1.25 2weuB1 LEU 157 HD23 0.29 0.00 -0.02 -0.04 0.89 1.12 2weuB1 ALA 158 H -0.08 0.06 -0.35 -0.55 8.40 7.49 2weuB1 ALA 158 HA -0.13 0.08 0.38 -0.75 4.34 3.91 2weuB1 ALA 158 HB3 -0.03 0.02 0.03 -0.04 1.41 1.38 2weuB1 GLU 159 H -0.15 0.44 -0.45 -0.55 8.60 7.90 2weuB1 GLU 159 HA 0.02 0.18 0.56 -0.75 4.29 4.29 2weuB1 GLU 159 HB2 0.02 0.08 0.08 -0.04 2.09 2.23 2weuB1 GLU 159 HB3 0.10 0.01 0.09 -0.04 1.99 2.15 2weuB1 GLU 159 HG2 0.07 0.07 0.04 -0.04 2.34 2.48 2weuB1 GLU 159 HG3 0.04 0.06 -0.03 -0.04 2.34 2.37 2weuB1 GLN 160 H -0.10 0.33 -0.32 -0.55 8.47 7.84 2weuB1 GLN 160 HA 0.24 -0.04 0.42 -0.75 4.36 4.22 2weuB1 GLN 160 HB2 0.09 -0.05 0.12 -0.04 2.15 2.28 2weuB1 GLN 160 HB3 0.07 0.02 0.07 -0.04 2.02 2.14 2weuB1 GLN 160 HG2 0.13 0.15 -0.36 -0.04 2.40 2.28 2weuB1 GLN 160 HG3 0.20 -0.04 -0.04 -0.04 2.39 2.48 2weuB1 GLN 160 HE21 0.11 -0.06 -0.04 -0.04 6.97 6.93 2weuB1 GLN 160 HE22 0.14 0.01 -0.04 -0.04 7.69 7.76 2weuB1 ARG 161 H 0.12 0.09 0.09 -0.55 8.46 8.20 2weuB1 ARG 161 HA 0.06 0.15 0.73 -0.75 4.34 4.53 2weuB1 ARG 161 HB2 0.07 -0.08 0.20 -0.04 1.90 2.05 2weuB1 ARG 161 HB3 0.05 -0.04 0.09 -0.04 1.80 1.85 2weuB1 ARG 161 HG2 0.07 0.27 -0.33 -0.04 1.67 1.64 2weuB1 ARG 161 HG3 0.05 -0.03 -0.02 -0.04 1.67 1.64 2weuB1 ARG 161 HD2 0.04 -0.08 -0.01 -0.04 3.22 3.13 2weuB1 ARG 161 HD3 0.04 0.07 0.03 -0.04 3.22 3.32 2weuB1 ALA 162 H 0.06 0.12 0.11 -0.55 8.40 8.14 2weuB1 ALA 162 HA 0.04 0.04 0.46 -0.75 4.34 4.13 2weuB1 ALA 162 HB3 0.03 0.03 0.03 -0.04 1.41 1.45 2weuB1 GLN 163 H 0.03 0.09 0.11 -0.55 8.47 8.16 2weuB1 GLN 163 HA 0.11 0.04 0.56 -0.75 4.36 4.32 2weuB1 GLN 163 HB2 0.07 -0.03 0.04 -0.04 2.15 2.19 2weuB1 GLN 163 HB3 0.00 -0.06 0.14 -0.04 2.02 2.06 2weuB1 GLN 163 HG2 0.03 -0.18 -0.46 -0.04 2.40 1.76 2weuB1 GLN 163 HG3 0.07 0.29 -0.57 -0.04 2.39 2.14 2weuB1 GLN 163 HE21 0.22 -0.15 -0.01 -0.04 6.97 7.00 2weuB1 GLN 163 HE22 0.16 0.51 -0.03 -0.04 7.69 8.28 2weuB1 PHE 164 H 0.17 0.10 0.12 -0.55 8.34 8.18 2weuB1 PHE 164 HA -0.13 0.13 0.52 -0.75 4.62 4.39 2weuB1 PHE 164 HB2 -0.11 0.01 0.07 -0.04 3.15 3.08 2weuB1 PHE 164 HB3 -0.18 -0.08 0.07 -0.04 3.06 2.82 2weuB1 PHE 164 HD2 -0.34 0.08 0.01 -0.04 7.28 6.99 2weuB1 PHE 164 HE2 -0.98 0.02 0.01 -0.04 7.38 6.38 2weuB1 PHE 164 HZ -0.30 0.01 0.02 -0.04 7.32 7.01 2weuB1 PRO 165 HA -0.04 0.37 0.26 -0.51 4.44 4.52 2weuB1 PRO 165 HB2 0.08 0.01 0.13 -0.04 2.28 2.45 2weuB1 PRO 165 HB3 -0.23 0.02 0.14 -0.04 2.02 1.91 2weuB1 PRO 165 HG2 -0.59 0.03 0.06 -0.04 2.03 1.50 2weuB1 PRO 165 HG3 -0.75 -0.00 0.10 -0.04 2.03 1.33 2weuB1 PRO 165 HD2 -2.48 0.06 0.21 -0.04 3.68 1.43 2weuB1 PRO 165 HD3 -0.67 0.17 0.26 -0.04 3.65 3.37 2weuB1 TYR 166 H -0.53 0.14 -0.07 -0.55 8.29 7.28 2weuB1 TYR 166 HA -0.08 0.23 0.76 -0.75 4.56 4.71 2weuB1 TYR 166 HB2 -0.06 0.06 0.13 -0.04 3.06 3.15 2weuB1 TYR 166 HB3 -0.10 0.04 -0.13 -0.04 2.98 2.74 2weuB1 TYR 166 HD2 -0.26 0.11 -0.17 -0.04 7.15 6.79 2weuB1 TYR 166 HE2 -0.08 -0.02 -0.09 -0.04 6.85 6.62 2weuB1 ALA 167 H -0.03 0.72 0.30 -0.55 8.40 8.84 2weuB1 ALA 167 HA -0.31 0.14 0.59 -0.75 4.34 4.00 2weuB1 ALA 167 HB3 -0.22 -0.08 -0.31 -0.04 1.41 0.76 2weuB1 TYR 168 H 0.12 0.08 0.10 -0.55 8.29 8.03 2weuB1 TYR 168 HA 0.03 0.35 1.07 -0.75 4.56 5.26 2weuB1 TYR 168 HB2 0.22 -0.13 -0.08 -0.04 3.06 3.03 2weuB1 TYR 168 HB3 0.25 0.17 -0.05 -0.04 2.98 3.31 2weuB1 TYR 168 HD2 0.21 0.06 -0.07 -0.04 7.15 7.31 2weuB1 TYR 168 HE2 0.24 -0.01 -0.11 -0.04 6.85 6.92 2weuB1 HIS 169 H 0.06 0.61 0.16 -0.55 8.41 8.70 2weuB1 HIS 169 HA -0.11 0.25 0.76 -0.75 4.63 4.77 2weuB1 HIS 169 HB2 0.07 0.02 0.07 -0.04 3.26 3.38 2weuB1 HIS 169 HB3 0.05 -0.03 -0.14 -0.04 3.20 3.03 2weuB1 HIS 169 HD2 0.04 -0.09 -0.05 -0.04 6.97 6.83 2weuB1 HIS 169 HE1 0.07 0.02 -0.25 -0.04 7.75 7.55 2weuB1 PHE 170 H -0.11 0.53 0.26 -0.55 8.34 8.46 2weuB1 PHE 170 HA 0.15 0.26 0.37 -0.75 4.62 4.64 2weuB1 PHE 170 HB2 0.18 0.06 0.05 -0.04 3.15 3.41 2weuB1 PHE 170 HB3 0.23 0.12 -0.00 -0.04 3.06 3.36 2weuB1 PHE 170 HD2 0.28 -0.00 -0.43 -0.04 7.28 7.10 2weuB1 PHE 170 HE2 0.20 -0.06 -0.16 -0.04 7.38 7.32 2weuB1 PHE 170 HZ 0.11 -0.07 -0.15 -0.04 7.32 7.17 2weuB1 ASP 171 H 0.28 0.74 0.18 -0.55 8.40 9.06 2weuB1 ASP 171 HA 0.19 0.17 0.62 -0.75 4.63 4.86 2weuB1 ASP 171 HB2 0.14 0.14 0.02 -0.04 2.71 2.97 2weuB1 ASP 171 HB3 0.13 0.01 0.16 -0.04 2.70 2.96 2weuB1 ALA 172 H 0.22 0.54 0.19 -0.55 8.40 8.80 2weuB1 ALA 172 HA 0.13 0.05 0.19 -0.75 4.34 3.95 2weuB1 ALA 172 HB3 0.20 0.02 0.05 -0.04 1.41 1.64 2weuB1 ASP 173 H 0.09 0.25 -0.18 -0.55 8.40 8.02 2weuB1 ASP 173 HA 0.05 -0.01 0.47 -0.75 4.63 4.38 2weuB1 ASP 173 HB2 0.06 0.05 0.02 -0.04 2.71 2.80 2weuB1 ASP 173 HB3 0.05 0.04 -0.06 -0.04 2.70 2.69 2weuB1 GLU 174 H 0.05 0.19 -0.26 -0.55 8.60 8.04 2weuB1 GLU 174 HA 0.02 0.07 0.42 -0.75 4.29 4.05 2weuB1 GLU 174 HB2 0.06 0.04 0.14 -0.04 2.09 2.29 2weuB1 GLU 174 HB3 0.04 0.05 -0.10 -0.04 1.99 1.93 2weuB1 GLU 174 HG2 0.05 -0.06 0.02 -0.04 2.34 2.31 2weuB1 GLU 174 HG3 0.05 0.32 0.07 -0.04 2.34 2.74 2weuB1 VAL 175 H -0.07 0.41 -0.16 -0.55 8.24 7.88 2weuB1 VAL 175 HA -0.16 0.08 0.35 -0.75 4.13 3.65 2weuB1 VAL 175 HB -0.33 0.03 0.06 -0.04 2.12 1.83 2weuB1 VAL 175 HG13 -0.42 -0.01 -0.17 -0.04 0.97 0.33 2weuB1 VAL 175 HG23 -1.07 0.05 -0.10 -0.04 0.95 -0.20 2weuB1 ALA 176 H -0.03 0.59 -0.23 -0.55 8.40 8.18 2weuB1 ALA 176 HA 0.03 -0.01 0.25 -0.75 4.34 3.85 2weuB1 ALA 176 HB3 0.11 0.00 -0.08 -0.04 1.41 1.39 2weuB1 ARG 177 H -0.05 0.56 -0.20 -0.55 8.46 8.22 2weuB1 ARG 177 HA -0.29 -0.02 0.43 -0.75 4.34 3.70 2weuB1 ARG 177 HB2 -0.05 0.02 0.10 -0.04 1.90 1.93 2weuB1 ARG 177 HB3 -0.02 0.14 0.12 -0.04 1.80 2.00 2weuB1 ARG 177 HG2 -0.07 0.03 -0.15 -0.04 1.67 1.44 2weuB1 ARG 177 HG3 -0.12 -0.05 0.02 -0.04 1.67 1.48 2weuB1 ARG 177 HD2 -0.02 -0.04 -0.03 -0.04 3.22 3.09 2weuB1 ARG 177 HD3 -0.00 0.01 -0.03 -0.04 3.22 3.15 2weuB1 TYR 178 H 0.05 0.62 -0.19 -0.55 8.29 8.22 2weuB1 TYR 178 HA -0.08 0.03 0.39 -0.75 4.56 4.15 2weuB1 TYR 178 HB2 -0.04 0.05 0.07 -0.04 3.06 3.10 2weuB1 TYR 178 HB3 -0.12 0.07 0.15 -0.04 2.98 3.04 2weuB1 TYR 178 HD2 -0.07 0.01 -0.12 -0.04 7.15 6.93 2weuB1 TYR 178 HE2 0.01 0.03 -0.11 -0.04 6.85 6.75 2weuB1 LEU 179 H -0.01 0.60 -0.13 -0.55 8.37 8.29 2weuB1 LEU 179 HA -0.07 0.04 0.33 -0.75 4.35 3.90 2weuB1 LEU 179 HB2 0.06 0.00 -0.04 -0.04 1.64 1.63 2weuB1 LEU 179 HB3 0.10 0.05 -0.09 -0.04 1.64 1.66 2weuB1 LEU 179 HG 0.00 0.17 -0.03 -0.04 1.64 1.74 2weuB1 LEU 179 HD13 -0.00 -0.04 -0.18 -0.04 0.93 0.67 2weuB1 LEU 179 HD23 -0.03 -0.00 -0.10 -0.04 0.89 0.72 2weuB1 SER 180 H -0.49 0.52 -0.30 -0.55 8.46 7.65 2weuB1 SER 180 HA -1.21 -0.04 0.37 -0.75 4.49 2.87 2weuB1 SER 180 HB2 -2.60 -0.08 0.04 -0.04 3.95 1.27 2weuB1 SER 180 HB3 -1.95 0.04 0.10 -0.04 3.93 2.08 2weuB1 GLU 181 H -0.35 0.50 -0.21 -0.55 8.60 7.99 2weuB1 GLU 181 HA -0.21 -0.00 0.43 -0.75 4.29 3.75 2weuB1 GLU 181 HB2 -0.30 0.19 0.18 -0.04 2.09 2.13 2weuB1 GLU 181 HB3 -0.18 -0.03 0.03 -0.04 1.99 1.77 2weuB1 GLU 181 HG2 -0.15 -0.05 0.02 -0.04 2.34 2.12 2weuB1 GLU 181 HG3 -0.23 0.11 0.07 -0.04 2.34 2.26 2weuB1 TYR 182 H -0.15 0.40 -0.15 -0.55 8.29 7.84 2weuB1 TYR 182 HA -0.16 0.03 0.36 -0.75 4.56 4.04 2weuB1 TYR 182 HB2 -0.27 -0.02 0.07 -0.04 3.06 2.80 2weuB1 TYR 182 HB3 -0.14 0.12 0.18 -0.04 2.98 3.11 2weuB1 TYR 182 HD2 -0.05 -0.03 -0.14 -0.04 7.15 6.88 2weuB1 TYR 182 HE2 -0.05 0.12 -0.03 -0.04 6.85 6.86 2weuB1 ALA 183 H 0.08 0.61 -0.12 -0.55 8.40 8.42 2weuB1 ALA 183 HA 0.11 0.08 0.25 -0.75 4.34 4.02 2weuB1 ALA 183 HB3 0.35 -0.02 -0.06 -0.04 1.41 1.65 2weuB1 ILE 184 H -0.07 0.63 -0.09 -0.55 8.25 8.16 2weuB1 ILE 184 HA 0.06 0.14 0.45 -0.75 4.18 4.08 2weuB1 ILE 184 HB -0.10 0.07 0.14 -0.04 1.89 1.96 2weuB1 ILE 184 HG12 0.13 0.03 -0.00 -0.04 1.49 1.61 2weuB1 ILE 184 HG13 0.01 -0.06 0.03 -0.04 1.21 1.16 2weuB1 ILE 184 HG23 0.01 -0.00 -0.06 -0.04 0.93 0.84 2weuB1 ILE 184 HD13 -0.26 -0.04 -0.08 -0.04 0.88 0.46 2weuB1 ALA 185 H -0.10 0.58 -0.18 -0.55 8.40 8.15 2weuB1 ALA 185 HA -0.07 -0.03 0.44 -0.75 4.34 3.92 2weuB1 ALA 185 HB3 -0.15 0.02 0.12 -0.04 1.41 1.36 2weuB1 ARG 186 H -0.13 0.29 -0.53 -0.55 8.46 7.54 2weuB1 ARG 186 HA -0.11 0.10 0.66 -0.75 4.34 4.24 2weuB1 ARG 186 HB2 -0.18 0.07 0.10 -0.04 1.90 1.85 2weuB1 ARG 186 HB3 -0.12 -0.05 0.13 -0.04 1.80 1.73 2weuB1 ARG 186 HG2 -0.22 -0.03 -0.01 -0.04 1.67 1.37 2weuB1 ARG 186 HG3 -0.33 -0.05 -0.16 -0.04 1.67 1.09 2weuB1 ARG 186 HD2 -1.09 0.04 -0.08 -0.04 3.22 2.05 2weuB1 ARG 186 HD3 -0.35 -0.02 -0.09 -0.04 3.22 2.71 2weuB1 GLY 187 H -0.03 0.44 -0.34 -0.55 8.43 7.96 2weuB1 GLY 187 HA2 -0.00 -0.02 0.23 -0.51 4.01 3.70 2weuB1 GLY 187 HA3 -0.01 0.13 0.58 -0.51 4.01 4.20 2weuB1 VAL 188 H 0.04 0.42 0.00 -0.55 8.24 8.16 2weuB1 VAL 188 HA 0.05 0.16 0.56 -0.75 4.13 4.14 2weuB1 VAL 188 HB 0.20 -0.10 -0.32 -0.04 2.12 1.86 2weuB1 VAL 188 HG13 0.11 -0.04 -0.38 -0.04 0.97 0.61 2weuB1 VAL 188 HG23 0.10 0.02 -0.13 -0.04 0.95 0.90 2weuB1 ARG 189 H 0.05 0.68 0.46 -0.55 8.46 9.09 2weuB1 ARG 189 HA 0.08 0.09 0.67 -0.75 4.34 4.43 2weuB1 ARG 189 HB2 0.03 0.10 0.15 -0.04 1.90 2.13 2weuB1 ARG 189 HB3 0.03 -0.10 0.24 -0.04 1.80 1.93 2weuB1 ARG 189 HG2 0.03 0.01 -0.27 -0.04 1.67 1.40 2weuB1 ARG 189 HG3 0.04 0.03 0.01 -0.04 1.67 1.70 2weuB1 ARG 189 HD2 0.02 0.03 -0.02 -0.04 3.22 3.20 2weuB1 ARG 189 HD3 0.00 -0.08 -0.07 -0.04 3.22 3.04 2weuB1 HIS 190 H 0.19 0.22 0.18 -0.55 8.41 8.46 2weuB1 HIS 190 HA 0.11 0.16 0.83 -0.75 4.63 4.97 2weuB1 HIS 190 HB2 0.26 0.06 -0.00 -0.04 3.26 3.54 2weuB1 HIS 190 HB3 0.11 -0.01 0.13 -0.04 3.20 3.39 2weuB1 HIS 190 HD2 0.19 0.17 -0.01 -0.04 6.97 7.27 2weuB1 HIS 190 HE1 0.12 -0.02 -0.09 -0.04 7.75 7.72 2weuB1 VAL 191 H 0.07 0.78 0.34 -0.55 8.24 8.88 2weuB1 VAL 191 HA -0.27 0.17 0.88 -0.75 4.13 4.15 2weuB1 VAL 191 HB -0.14 -0.04 0.07 -0.04 2.12 1.97 2weuB1 VAL 191 HG13 -0.67 -0.02 -0.25 -0.04 0.97 -0.02 2weuB1 VAL 191 HG23 -0.16 0.03 -0.24 -0.04 0.95 0.54 2weuB1 VAL 192 H -0.22 0.22 0.06 -0.55 8.24 7.76 2weuB1 VAL 192 HA -0.07 0.37 1.04 -0.75 4.13 4.72 2weuB1 VAL 192 HB -0.05 -0.01 0.15 -0.04 2.12 2.16 2weuB1 VAL 192 HG13 0.02 0.00 -0.15 -0.04 0.97 0.80 2weuB1 VAL 192 HG23 -0.24 0.01 -0.09 -0.04 0.95 0.59 2weuB1 ASP 193 H -0.01 0.65 0.09 -0.55 8.40 8.59 2weuB1 ASP 193 HA 0.06 0.06 0.48 -0.75 4.63 4.48 2weuB1 ASP 193 HB2 0.02 0.11 -0.58 -0.04 2.71 2.22 2weuB1 ASP 193 HB3 0.03 0.01 -0.27 -0.04 2.70 2.43 2weuB1 ASP 194 H 0.05 0.12 0.16 -0.55 8.40 8.18 2weuB1 ASP 194 HA 0.02 0.12 0.80 -0.75 4.63 4.82 2weuB1 ASP 194 HB2 0.04 -0.03 0.10 -0.04 2.71 2.78 2weuB1 ASP 194 HB3 0.03 0.15 -0.03 -0.04 2.70 2.80 2weuB1 VAL 195 H 0.02 0.14 0.06 -0.55 8.24 7.91 2weuB1 VAL 195 HA 0.05 0.19 0.72 -0.75 4.13 4.33 2weuB1 VAL 195 HB 0.01 -0.04 0.07 -0.04 2.12 2.12 2weuB1 VAL 195 HG13 0.01 0.01 -0.24 -0.04 0.97 0.71 2weuB1 VAL 195 HG23 0.01 -0.00 -0.15 -0.04 0.95 0.77 2weuB1 GLN 196 H 0.09 0.82 0.39 -0.55 8.47 9.23 2weuB1 GLN 196 HA 0.05 0.11 0.64 -0.75 4.36 4.41 2weuB1 GLN 196 HB2 0.09 0.03 -0.04 -0.04 2.15 2.19 2weuB1 GLN 196 HB3 0.05 0.00 -0.01 -0.04 2.02 2.02 2weuB1 GLN 196 HG2 0.06 -0.01 -0.08 -0.04 2.40 2.32 2weuB1 GLN 196 HG3 0.05 0.03 -0.12 -0.04 2.39 2.30 2weuB1 GLN 196 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.91 2weuB1 GLN 196 HE22 0.03 0.04 -0.03 -0.04 7.69 7.68 2weuB1 HIS 197 H 0.16 0.29 0.20 -0.55 8.41 8.52 2weuB1 HIS 197 HA 0.01 0.17 0.62 -0.75 4.63 4.68 2weuB1 HIS 197 HB2 -0.04 0.10 -0.20 -0.04 3.26 3.08 2weuB1 HIS 197 HB3 -0.06 -0.08 -0.06 -0.04 3.20 2.96 2weuB1 HIS 197 HD2 -0.03 0.03 0.05 -0.04 6.97 6.98 2weuB1 HIS 197 HE1 -0.05 -0.06 -0.09 -0.04 7.75 7.50 2weuB1 VAL 198 H -0.44 0.29 0.09 -0.55 8.24 7.62 2weuB1 VAL 198 HA -0.15 0.12 1.04 -0.75 4.13 4.39 2weuB1 VAL 198 HB -0.21 0.05 0.13 -0.04 2.12 2.05 2weuB1 VAL 198 HG13 -0.24 0.02 -0.07 -0.04 0.97 0.64 2weuB1 VAL 198 HG23 -0.10 -0.02 -0.16 -0.04 0.95 0.63 2weuB1 GLY 199 H -0.06 0.50 0.19 -0.55 8.43 8.51 2weuB1 GLY 199 HA2 -0.02 0.11 0.61 -0.51 4.01 4.19 2weuB1 GLY 199 HA3 0.15 0.01 0.24 -0.51 4.01 3.90 2weuB1 GLN 200 H 0.02 0.23 0.20 -0.55 8.47 8.38 2weuB1 GLN 200 HA -0.02 0.18 0.89 -0.75 4.36 4.65 2weuB1 GLN 200 HB2 0.00 -0.03 0.03 -0.04 2.15 2.12 2weuB1 GLN 200 HB3 0.02 0.01 -0.05 -0.04 2.02 1.96 2weuB1 GLN 200 HG2 -0.05 0.04 -0.40 -0.04 2.40 1.95 2weuB1 GLN 200 HG3 -0.09 -0.06 -0.53 -0.04 2.39 1.67 2weuB1 GLN 200 HE21 -0.02 0.05 -0.04 -0.04 6.97 6.92 2weuB1 GLN 200 HE22 -0.02 0.39 -0.05 -0.04 7.69 7.97 2weuB1 ASP 201 H 0.05 0.50 0.13 -0.55 8.40 8.53 2weuB1 ASP 201 HA 0.02 0.20 0.74 -0.75 4.63 4.84 2weuB1 ASP 201 HB2 -0.02 -0.06 0.17 -0.04 2.71 2.76 2weuB1 ASP 201 HB3 0.02 0.10 0.01 -0.04 2.70 2.79 2weuB1 GLU 202 H -0.02 0.17 0.15 -0.55 8.60 8.35 2weuB1 GLU 202 HA 0.00 0.16 0.28 -0.75 4.29 3.98 2weuB1 GLU 202 HB2 -0.02 0.05 0.12 -0.04 2.09 2.21 2weuB1 GLU 202 HB3 -0.02 0.02 0.13 -0.04 1.99 2.07 2weuB1 GLU 202 HG2 -0.06 -0.09 0.09 -0.04 2.34 2.25 2weuB1 GLU 202 HG3 -0.06 0.05 -0.17 -0.04 2.34 2.12 2weuB1 ARG 203 H -0.06 -0.01 -0.30 -0.55 8.46 7.54 2weuB1 ARG 203 HA -0.01 0.24 0.85 -0.75 4.34 4.67 2weuB1 ARG 203 HB2 -0.33 -0.09 -0.01 -0.04 1.90 1.43 2weuB1 ARG 203 HB3 -0.13 0.05 0.13 -0.04 1.80 1.82 2weuB1 ARG 203 HG2 -0.17 -0.10 -0.08 -0.04 1.67 1.29 2weuB1 ARG 203 HG3 -0.42 0.02 0.00 -0.04 1.67 1.24 2weuB1 ARG 203 HD2 -0.17 0.01 0.03 -0.04 3.22 3.04 2weuB1 ARG 203 HD3 -0.09 0.06 0.00 -0.04 3.22 3.15 2weuB1 GLY 204 H 0.06 0.49 -0.27 -0.55 8.43 8.17 2weuB1 GLY 204 HA2 0.06 0.09 0.25 -0.51 4.01 3.90 2weuB1 GLY 204 HA3 0.10 0.13 0.51 -0.51 4.01 4.25 2weuB1 TRP 205 H 0.35 -0.08 -0.27 -0.55 7.97 7.42 2weuB1 TRP 205 HA -0.11 0.09 0.61 -0.75 4.62 4.46 2weuB1 TRP 205 HB2 -0.12 -0.10 0.00 -0.04 3.23 2.98 2weuB1 TRP 205 HB3 -0.15 0.14 0.04 -0.04 3.23 3.21 2weuB1 TRP 205 HD1 -0.10 0.07 -0.40 -0.04 7.22 6.75 2weuB1 TRP 205 HE1 -0.11 0.05 -0.02 -0.04 10.20 10.08 2weuB1 TRP 205 HE3 -0.51 0.09 0.02 -0.04 7.59 7.15 2weuB1 TRP 205 HZ2 -0.19 -0.00 -0.02 -0.04 7.44 7.19 2weuB1 TRP 205 HZ3 -2.75 0.09 -0.03 -0.04 7.13 4.41 2weuB1 TRP 205 HH2 -0.68 -0.01 -0.05 -0.04 7.19 6.41 2weuB1 ILE 206 H -0.07 0.06 0.12 -0.55 8.25 7.82 2weuB1 ILE 206 HA -0.18 0.23 0.60 -0.75 4.18 4.09 2weuB1 ILE 206 HB -0.50 0.02 0.06 -0.04 1.89 1.42 2weuB1 ILE 206 HG12 -0.24 0.10 -0.07 -0.04 1.49 1.24 2weuB1 ILE 206 HG13 -0.21 -0.04 0.01 -0.04 1.21 0.93 2weuB1 ILE 206 HG23 -1.04 0.01 -0.13 -0.04 0.93 -0.27 2weuB1 ILE 206 HD13 -0.27 -0.01 -0.08 -0.04 0.88 0.47 2weuB1 SER 207 H -0.11 0.64 0.15 -0.55 8.46 8.59 2weuB1 SER 207 HA 0.10 0.20 0.76 -0.75 4.49 4.79 2weuB1 SER 207 HB2 0.05 -0.01 -0.06 -0.04 3.95 3.90 2weuB1 SER 207 HB3 0.04 -0.07 -0.21 -0.04 3.93 3.65 2weuB1 GLY 208 H -0.25 0.27 0.10 -0.55 8.43 8.00 2weuB1 GLY 208 HA2 0.15 0.15 0.39 -0.51 4.01 4.19 2weuB1 GLY 208 HA3 -0.07 0.05 0.23 -0.51 4.01 3.71 2weuB1 VAL 209 H -0.01 0.72 0.28 -0.55 8.24 8.68 2weuB1 VAL 209 HA -0.09 0.15 1.02 -0.75 4.13 4.45 2weuB1 VAL 209 HB -0.01 -0.03 0.02 -0.04 2.12 2.06 2weuB1 VAL 209 HG13 -0.06 -0.00 -0.12 -0.04 0.97 0.75 2weuB1 VAL 209 HG23 0.06 0.04 0.02 -0.04 0.95 1.03 2weuB1 HIS 210 H 0.12 0.82 0.33 -0.55 8.41 9.13 2weuB1 HIS 210 HA 0.05 0.17 0.75 -0.75 4.63 4.85 2weuB1 HIS 210 HB2 0.11 -0.08 0.18 -0.04 3.26 3.44 2weuB1 HIS 210 HB3 0.07 0.05 -0.05 -0.04 3.20 3.23 2weuB1 HIS 210 HD2 0.04 -0.00 -0.34 -0.04 6.97 6.62 2weuB1 HIS 210 HE1 0.06 0.03 -0.13 -0.04 7.75 7.67 2weuB1 THR 211 H 0.09 0.86 0.20 -0.55 8.28 8.88 2weuB1 THR 211 HA 0.08 0.26 0.95 -0.75 4.39 4.93 2weuB1 THR 211 HB 0.10 -0.14 -0.03 -0.04 4.32 4.21 2weuB1 THR 211 HG23 0.03 0.04 -0.28 -0.04 1.22 0.97 2weuB1 LYS 212 H 0.07 0.36 0.27 -0.55 8.42 8.57 2weuB1 LYS 212 HA 0.05 0.11 0.36 -0.75 4.32 4.08 2weuB1 LYS 212 HB2 0.05 0.02 0.20 -0.04 1.87 2.09 2weuB1 LYS 212 HB3 0.05 -0.06 0.13 -0.04 1.79 1.87 2weuB1 LYS 212 HG2 0.02 0.05 0.00 -0.04 1.46 1.49 2weuB1 LYS 212 HG3 0.03 0.03 0.06 -0.04 1.46 1.53 2weuB1 LYS 212 HD2 0.03 -0.06 0.03 -0.04 1.69 1.65 2weuB1 LYS 212 HD3 0.02 0.01 -0.00 -0.04 1.68 1.66 2weuB1 LYS 212 HE2 0.01 0.03 0.00 -0.04 2.99 2.99 2weuB1 LYS 212 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 2weuB1 GLN 213 H 0.11 -0.08 -0.10 -0.55 8.47 7.85 2weuB1 GLN 213 HA -0.04 0.29 0.92 -0.75 4.36 4.78 2weuB1 GLN 213 HB2 -0.11 0.03 -0.00 -0.04 2.15 2.03 2weuB1 GLN 213 HB3 -0.15 0.06 0.09 -0.04 2.02 1.98 2weuB1 GLN 213 HG2 0.04 -0.19 -0.06 -0.04 2.40 2.16 2weuB1 GLN 213 HG3 0.01 0.06 0.00 -0.04 2.39 2.42 2weuB1 GLN 213 HE21 0.00 0.04 -0.04 -0.04 6.97 6.94 2weuB1 GLN 213 HE22 0.02 -0.06 -0.04 -0.04 7.69 7.57 2weuB1 HIS 214 H 0.17 -0.07 -0.12 -0.55 8.41 7.85 2weuB1 HIS 214 HA 0.01 0.27 0.83 -0.75 4.63 4.99 2weuB1 HIS 214 HB2 0.01 -0.06 -0.08 -0.04 3.26 3.10 2weuB1 HIS 214 HB3 0.01 0.07 0.05 -0.04 3.20 3.29 2weuB1 HIS 214 HD2 0.00 0.05 -0.04 -0.04 6.97 6.94 2weuB1 HIS 214 HE1 -0.01 0.14 -0.02 -0.04 7.75 7.81 2weuB1 GLY 215 H 0.07 0.13 -0.26 -0.55 8.43 7.82 2weuB1 GLY 215 HA2 0.08 0.07 0.27 -0.51 4.01 3.92 2weuB1 GLY 215 HA3 0.06 0.08 0.33 -0.51 4.01 3.97 2weuB1 GLU 216 H 0.05 0.14 0.17 -0.55 8.60 8.41 2weuB1 GLU 216 HA -0.15 0.20 0.84 -0.75 4.29 4.43 2weuB1 GLU 216 HB2 -0.09 -0.05 -0.02 -0.04 2.09 1.90 2weuB1 GLU 216 HB3 -0.02 0.01 0.09 -0.04 1.99 2.04 2weuB1 GLU 216 HG2 -0.10 0.01 -0.46 -0.04 2.34 1.75 2weuB1 GLU 216 HG3 -0.52 -0.04 -0.29 -0.04 2.34 1.45 2weuB1 ILE 217 H -0.05 0.64 0.32 -0.55 8.25 8.61 2weuB1 ILE 217 HA 0.02 0.17 0.87 -0.75 4.18 4.49 2weuB1 ILE 217 HB 0.03 -0.10 0.13 -0.04 1.89 1.91 2weuB1 ILE 217 HG12 0.02 0.10 -0.14 -0.04 1.49 1.43 2weuB1 ILE 217 HG13 0.03 0.04 -0.31 -0.04 1.21 0.93 2weuB1 ILE 217 HG23 0.01 0.01 -0.16 -0.04 0.93 0.74 2weuB1 ILE 217 HD13 -0.03 -0.03 -0.14 -0.04 0.88 0.63 2weuB1 SER 218 H 0.03 0.23 0.12 -0.55 8.46 8.31 2weuB1 SER 218 HA 0.25 0.11 0.81 -0.75 4.49 4.91 2weuB1 SER 218 HB2 0.05 -0.06 -0.05 -0.04 3.95 3.85 2weuB1 SER 218 HB3 0.06 -0.02 -0.03 -0.04 3.93 3.89 2weuB1 GLY 219 H 0.14 0.42 0.10 -0.55 8.43 8.55 2weuB1 GLY 219 HA2 -0.04 0.06 0.28 -0.51 4.01 3.79 2weuB1 GLY 219 HA3 -0.25 0.03 0.18 -0.51 4.01 3.45 2weuB1 ASP 220 H -0.04 0.24 0.20 -0.55 8.40 8.26 2weuB1 ASP 220 HA 0.21 0.10 0.64 -0.75 4.63 4.83 2weuB1 ASP 220 HB2 0.09 0.14 0.27 -0.04 2.71 3.18 2weuB1 ASP 220 HB3 0.31 0.05 0.11 -0.04 2.70 3.13 2weuB1 LEU 221 H -0.13 0.33 0.22 -0.55 8.37 8.23 2weuB1 LEU 221 HA 0.19 0.26 0.95 -0.75 4.35 5.01 2weuB1 LEU 221 HB2 0.02 0.03 -0.07 -0.04 1.64 1.58 2weuB1 LEU 221 HB3 -0.07 -0.02 0.12 -0.04 1.64 1.63 2weuB1 LEU 221 HG -0.19 -0.05 -0.30 -0.04 1.64 1.06 2weuB1 LEU 221 HD13 -0.16 0.04 -0.09 -0.04 0.93 0.68 2weuB1 LEU 221 HD23 -0.38 0.00 -0.11 -0.04 0.89 0.37 2weuB1 PHE 222 H 0.10 0.80 0.41 -0.55 8.34 9.10 2weuB1 PHE 222 HA -0.06 0.27 1.08 -0.75 4.62 5.15 2weuB1 PHE 222 HB2 -0.10 0.01 0.14 -0.04 3.15 3.16 2weuB1 PHE 222 HB3 -0.08 -0.09 -0.03 -0.04 3.06 2.81 2weuB1 PHE 222 HD2 -0.04 0.06 -0.12 -0.04 7.28 7.14 2weuB1 PHE 222 HE2 -0.00 0.17 -0.18 -0.04 7.38 7.33 2weuB1 PHE 222 HZ -0.01 -0.05 -0.26 -0.04 7.32 6.96 2weuB1 VAL 223 H -0.04 0.76 0.40 -0.55 8.24 8.81 2weuB1 VAL 223 HA -0.12 0.29 1.11 -0.75 4.13 4.66 2weuB1 VAL 223 HB -0.10 -0.09 0.13 -0.04 2.12 2.02 2weuB1 VAL 223 HG13 -0.11 0.01 -0.17 -0.04 0.97 0.66 2weuB1 VAL 223 HG23 -0.13 0.03 -0.21 -0.04 0.95 0.60 2weuB1 ASP 224 H -0.08 0.64 0.21 -0.55 8.40 8.62 2weuB1 ASP 224 HA -0.04 0.11 0.88 -0.75 4.63 4.83 2weuB1 ASP 224 HB2 -0.04 0.05 0.03 -0.04 2.71 2.71 2weuB1 ASP 224 HB3 -0.04 0.06 0.17 -0.04 2.70 2.84 2weuB1 CYS 225 H -0.07 0.78 0.34 -0.55 8.50 9.01 2weuB1 CYS 225 HA -0.06 0.22 0.94 -0.75 4.58 4.92 2weuB1 CYS 225 HB2 -0.12 0.24 -0.04 -0.04 2.97 3.01 2weuB1 CYS 225 HB3 -0.10 -0.16 0.09 -0.04 2.97 2.77 2weuB1 THR 226 H -0.05 0.06 -0.12 -0.55 8.28 7.62 2weuB1 THR 226 HA -0.05 0.20 0.65 -0.75 4.39 4.44 2weuB1 THR 226 HB -0.03 0.06 0.15 -0.04 4.32 4.45 2weuB1 THR 226 HG23 -0.04 0.03 -0.03 -0.04 1.22 1.15 2weuB1 GLY 227 H -0.08 0.03 -0.39 -0.55 8.43 7.44 2weuB1 GLY 227 HA2 -0.20 -0.09 0.20 -0.51 4.01 3.41 2weuB1 GLY 227 HA3 -0.21 0.13 0.37 -0.51 4.01 3.79 2weuB1 PHE 228 H -0.37 0.16 0.09 -0.55 8.34 7.67 2weuB1 PHE 228 HA -0.14 0.21 0.08 -0.75 4.62 4.02 2weuB1 PHE 228 HB2 -0.12 -0.00 0.06 -0.04 3.15 3.04 2weuB1 PHE 228 HB3 -0.17 0.08 -0.00 -0.04 3.06 2.93 2weuB1 PHE 228 HD2 -0.16 0.14 0.01 -0.04 7.28 7.23 2weuB1 PHE 228 HE2 -0.36 0.13 0.03 -0.04 7.38 7.14 2weuB1 PHE 228 HZ -1.33 0.02 -0.02 -0.04 7.32 5.95 2weuB1 ARG 229 H 0.02 0.08 -0.36 -0.55 8.46 7.64 2weuB1 ARG 229 HA -0.01 0.09 0.33 -0.75 4.34 4.00 2weuB1 ARG 229 HB2 -0.01 0.02 0.06 -0.04 1.90 1.94 2weuB1 ARG 229 HB3 -0.02 -0.06 -0.08 -0.04 1.80 1.60 2weuB1 ARG 229 HG2 -0.02 -0.13 -0.23 -0.04 1.67 1.26 2weuB1 ARG 229 HG3 -0.01 0.07 -0.01 -0.04 1.67 1.68 2weuB1 ARG 229 HD2 -0.01 0.02 0.01 -0.04 3.22 3.21 2weuB1 ARG 229 HD3 -0.01 -0.06 0.01 -0.04 3.22 3.11 2weuB1 GLY 230 H -0.01 0.43 -0.44 -0.55 8.43 7.86 2weuB1 GLY 230 HA2 -0.01 -0.09 0.24 -0.51 4.01 3.64 2weuB1 GLY 230 HA3 -0.01 0.18 0.31 -0.51 4.01 3.98 2weuB1 LEU 231 H -0.03 0.06 -0.19 -0.55 8.37 7.67 2weuB1 LEU 231 HA -0.02 0.19 0.14 -0.75 4.35 3.90 2weuB1 LEU 231 HB2 -0.02 0.03 0.01 -0.04 1.64 1.62 2weuB1 LEU 231 HB3 -0.03 -0.11 0.02 -0.04 1.64 1.47 2weuB1 LEU 231 HG -0.04 0.01 -0.29 -0.04 1.64 1.28 2weuB1 LEU 231 HD13 -0.02 0.03 -0.04 -0.04 0.93 0.86 2weuB1 LEU 231 HD23 -0.02 0.00 -0.08 -0.04 0.89 0.75 2weuB1 LEU 232 H -0.04 -0.06 -0.21 -0.55 8.37 7.51 2weuB1 LEU 232 HA -0.08 0.22 0.76 -0.75 4.35 4.50 2weuB1 LEU 232 HB2 -0.05 -0.12 0.05 -0.04 1.64 1.48 2weuB1 LEU 232 HB3 -0.09 0.11 -0.07 -0.04 1.64 1.54 2weuB1 LEU 232 HG -0.05 -0.11 -0.06 -0.04 1.64 1.38 2weuB1 LEU 232 HD13 -0.03 0.02 -0.16 -0.04 0.93 0.72 2weuB1 LEU 232 HD23 -0.13 0.04 -0.14 -0.04 0.89 0.62 2weuB1 ILE 233 H -0.03 -0.03 -0.06 -0.55 8.25 7.57 2weuB1 ILE 233 HA -0.03 0.11 0.20 -0.75 4.18 3.71 2weuB1 ILE 233 HB -0.02 -0.09 0.02 -0.04 1.89 1.76 2weuB1 ILE 233 HG12 0.03 0.08 -0.00 -0.04 1.49 1.56 2weuB1 ILE 233 HG13 0.02 0.00 -0.03 -0.04 1.21 1.16 2weuB1 ILE 233 HG23 0.03 0.01 -0.06 -0.04 0.93 0.87 2weuB1 ILE 233 HD13 -0.01 -0.00 -0.17 -0.04 0.88 0.67 2weuB1 ASN 234 H -0.01 0.30 -0.16 -0.55 8.53 8.12 2weuB1 ASN 234 HA 0.02 0.19 0.92 -0.75 4.76 5.14 2weuB1 ASN 234 HB2 -0.00 0.10 0.14 -0.04 2.88 3.07 2weuB1 ASN 234 HB3 0.01 0.04 -0.05 -0.04 2.79 2.75 2weuB1 ASN 234 HD21 0.17 -0.07 -0.32 -0.04 7.03 6.77 2weuB1 ASN 234 HD22 0.08 0.47 -0.14 -0.04 7.74 8.11 2weuB1 GLN 235 H -0.02 0.46 0.05 -0.55 8.47 8.41 2weuB1 GLN 235 HA -0.01 0.07 0.39 -0.75 4.36 4.05 2weuB1 GLN 235 HB2 -0.02 0.12 0.16 -0.04 2.15 2.37 2weuB1 GLN 235 HB3 -0.02 -0.03 0.06 -0.04 2.02 2.00 2weuB1 GLN 235 HG2 -0.02 -0.01 -0.01 -0.04 2.40 2.32 2weuB1 GLN 235 HG3 -0.02 0.17 -0.07 -0.04 2.39 2.43 2weuB1 GLN 235 HE21 -0.01 -0.05 -0.01 -0.04 6.97 6.86 2weuB1 GLN 235 HE22 -0.01 0.03 0.01 -0.04 7.69 7.68 2weuB1 THR 236 H -0.04 0.08 -0.29 -0.55 8.28 7.49 2weuB1 THR 236 HA -0.04 0.17 0.78 -0.75 4.39 4.55 2weuB1 THR 236 HB -0.09 0.05 0.21 -0.04 4.32 4.45 2weuB1 THR 236 HG23 -0.10 -0.01 -0.11 -0.04 1.22 0.95 2weuB1 LEU 237 H -0.04 0.34 -0.07 -0.55 8.37 8.05 2weuB1 LEU 237 HA -0.04 0.15 0.34 -0.75 4.35 4.04 2weuB1 LEU 237 HB2 -0.05 0.06 0.08 -0.04 1.64 1.69 2weuB1 LEU 237 HB3 -0.06 -0.04 0.07 -0.04 1.64 1.57 2weuB1 LEU 237 HG -0.09 -0.04 -0.09 -0.04 1.64 1.37 2weuB1 LEU 237 HD13 -0.12 -0.05 -0.09 -0.04 0.93 0.62 2weuB1 LEU 237 HD23 -0.10 -0.01 -0.04 -0.04 0.89 0.70 2weuB1 GLY 238 H -0.01 0.17 -0.44 -0.55 8.43 7.60 2weuB1 GLY 238 HA2 0.00 0.13 0.26 -0.51 4.01 3.89 2weuB1 GLY 238 HA3 0.00 0.02 0.34 -0.51 4.01 3.85 2weuB1 GLY 239 H 0.00 0.41 -0.01 -0.55 8.43 8.28 2weuB1 GLY 239 HA2 0.02 -0.04 0.49 -0.51 4.01 3.97 2weuB1 GLY 239 HA3 0.03 0.04 0.25 -0.51 4.01 3.82 2weuB1 ARG 240 H 0.03 0.06 0.21 -0.55 8.46 8.21 2weuB1 ARG 240 HA 0.06 0.17 0.67 -0.75 4.34 4.49 2weuB1 ARG 240 HB2 0.02 -0.09 0.19 -0.04 1.90 1.97 2weuB1 ARG 240 HB3 0.03 0.03 -0.05 -0.04 1.80 1.77 2weuB1 ARG 240 HG2 0.03 0.06 0.02 -0.04 1.67 1.73 2weuB1 ARG 240 HG3 0.02 0.08 0.07 -0.04 1.67 1.79 2weuB1 ARG 240 HD2 0.02 -0.01 0.01 -0.04 3.22 3.20 2weuB1 ARG 240 HD3 0.02 0.02 0.02 -0.04 3.22 3.24 2weuB1 PHE 241 H 0.17 0.21 0.13 -0.55 8.34 8.30 2weuB1 PHE 241 HA -0.01 0.09 0.72 -0.75 4.62 4.67 2weuB1 PHE 241 HB2 -0.01 0.04 -0.08 -0.04 3.15 3.07 2weuB1 PHE 241 HB3 -0.02 -0.03 0.01 -0.04 3.06 2.98 2weuB1 PHE 241 HD2 -0.03 -0.03 -0.39 -0.04 7.28 6.80 2weuB1 PHE 241 HE2 -0.05 0.05 -0.52 -0.04 7.38 6.82 2weuB1 PHE 241 HZ -0.07 0.04 -0.67 -0.04 7.32 6.58 2weuB1 GLN 242 H -0.58 0.82 0.22 -0.55 8.47 8.38 2weuB1 GLN 242 HA -0.05 0.08 0.77 -0.75 4.36 4.40 2weuB1 GLN 242 HB2 -0.06 -0.02 0.02 -0.04 2.15 2.04 2weuB1 GLN 242 HB3 -0.17 0.11 0.19 -0.04 2.02 2.11 2weuB1 GLN 242 HG2 0.13 0.06 -0.27 -0.04 2.40 2.28 2weuB1 GLN 242 HG3 0.05 -0.01 -0.00 -0.04 2.39 2.38 2weuB1 GLN 242 HE21 0.05 -0.01 -0.02 -0.04 6.97 6.95 2weuB1 GLN 242 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 2weuB1 SER 243 H 0.05 0.16 0.15 -0.55 8.46 8.28 2weuB1 SER 243 HA 0.04 0.27 0.66 -0.75 4.49 4.70 2weuB1 SER 243 HB2 0.16 0.07 0.09 -0.04 3.95 4.23 2weuB1 SER 243 HB3 0.10 0.00 0.16 -0.04 3.93 4.15 2weuB1 PHE 244 H 0.03 0.55 0.18 -0.55 8.34 8.55 2weuB1 PHE 244 HA 0.03 0.20 0.86 -0.75 4.62 4.96 2weuB1 PHE 244 HB2 0.08 0.05 -0.03 -0.04 3.15 3.21 2weuB1 PHE 244 HB3 0.05 -0.03 0.14 -0.04 3.06 3.17 2weuB1 PHE 244 HD2 0.04 0.05 -0.19 -0.04 7.28 7.14 2weuB1 PHE 244 HE2 0.01 0.03 -0.10 -0.04 7.38 7.28 2weuB1 PHE 244 HZ -0.03 0.02 -0.17 -0.04 7.32 7.09 2weuB1 SER 245 H 0.14 0.11 -0.22 -0.55 8.46 7.93 2weuB1 SER 245 HA 0.10 0.26 0.14 -0.75 4.49 4.23 2weuB1 SER 245 HB2 0.06 -0.03 0.01 -0.04 3.95 3.95 2weuB1 SER 245 HB3 0.05 0.04 -0.05 -0.04 3.93 3.93 2weuB1 ASP 246 H 0.09 0.05 -0.50 -0.55 8.40 7.49 2weuB1 ASP 246 HA 0.03 0.10 0.34 -0.75 4.63 4.35 2weuB1 ASP 246 HB2 0.03 0.04 -0.03 -0.04 2.71 2.71 2weuB1 ASP 246 HB3 0.04 -0.02 0.00 -0.04 2.70 2.68 2weuB1 VAL 247 H 0.07 0.21 -0.29 -0.55 8.24 7.69 2weuB1 VAL 247 HA 0.00 0.40 0.92 -0.75 4.13 4.70 2weuB1 VAL 247 HB 0.00 0.04 0.07 -0.04 2.12 2.19 2weuB1 VAL 247 HG13 0.01 -0.01 -0.44 -0.04 0.97 0.49 2weuB1 VAL 247 HG23 -0.01 -0.03 -0.08 -0.04 0.95 0.79 2weuB1 LEU 248 H 0.09 0.50 -0.05 -0.55 8.37 8.36 2weuB1 LEU 248 HA -0.05 0.21 0.75 -0.75 4.35 4.50 2weuB1 LEU 248 HB2 0.19 -0.03 0.12 -0.04 1.64 1.88 2weuB1 LEU 248 HB3 0.14 -0.11 0.08 -0.04 1.64 1.71 2weuB1 LEU 248 HG 0.07 0.06 -0.32 -0.04 1.64 1.40 2weuB1 LEU 248 HD13 0.18 -0.03 0.01 -0.04 0.93 1.05 2weuB1 LEU 248 HD23 0.16 0.02 -0.07 -0.04 0.89 0.96 2weuB1 PRO 249 HA 0.04 0.12 0.35 -0.51 4.44 4.44 2weuB1 PRO 249 HB2 0.07 -0.14 0.01 -0.04 2.28 2.17 2weuB1 PRO 249 HB3 0.02 0.16 0.04 -0.04 2.02 2.19 2weuB1 PRO 249 HG2 -0.10 -0.08 -0.08 -0.04 2.03 1.73 2weuB1 PRO 249 HG3 -0.14 0.10 -0.05 -0.04 2.03 1.90 2weuB1 PRO 249 HD2 -0.25 0.08 0.05 -0.04 3.68 3.52 2weuB1 PRO 249 HD3 -0.11 0.28 -0.26 -0.04 3.65 3.52 2weuB1 ASN 250 H 0.05 0.07 -0.37 -0.55 8.53 7.74 2weuB1 ASN 250 HA 0.06 -0.03 0.20 -0.75 4.76 4.23 2weuB1 ASN 250 HB2 0.21 -0.04 -0.01 -0.04 2.88 2.99 2weuB1 ASN 250 HB3 0.12 0.00 -0.10 -0.04 2.79 2.77 2weuB1 ASN 250 HD21 0.56 0.06 -0.08 -0.04 7.03 7.52 2weuB1 ASN 250 HD22 0.59 -0.06 -0.10 -0.04 7.74 8.13 2weuB1 ASN 251 H -0.13 0.33 0.55 -0.55 8.53 8.74 2weuB1 ASN 251 HA -0.01 0.18 0.96 -0.75 4.76 5.13 2weuB1 ASN 251 HB2 -0.07 -0.02 0.22 -0.04 2.88 2.97 2weuB1 ASN 251 HB3 -0.02 0.13 -0.04 -0.04 2.79 2.82 2weuB1 ASN 251 HD21 -0.03 -0.13 0.08 -0.04 7.03 6.91 2weuB1 ASN 251 HD22 -0.03 0.07 0.07 -0.04 7.74 7.80 2weuB1 ARG 252 H -0.34 0.41 0.45 -0.55 8.46 8.43 2weuB1 ARG 252 HA -0.15 0.19 1.01 -0.75 4.34 4.64 2weuB1 ARG 252 HB2 -1.38 -0.07 0.02 -0.04 1.90 0.43 2weuB1 ARG 252 HB3 -0.27 0.11 0.20 -0.04 1.80 1.80 2weuB1 ARG 252 HG2 -0.14 0.12 0.04 -0.04 1.67 1.65 2weuB1 ARG 252 HG3 -0.25 -0.16 -0.23 -0.04 1.67 0.99 2weuB1 ARG 252 HD2 -0.02 -0.05 -0.01 -0.04 3.22 3.10 2weuB1 ARG 252 HD3 0.03 0.03 0.02 -0.04 3.22 3.26 2weuB1 ALA 253 H -0.03 0.57 0.39 -0.55 8.40 8.78 2weuB1 ALA 253 HA -0.00 0.31 0.73 -0.75 4.34 4.62 2weuB1 ALA 253 HB3 0.11 -0.02 -0.05 -0.04 1.41 1.41 2weuB1 VAL 254 H -0.08 0.57 0.33 -0.55 8.24 8.51 2weuB1 VAL 254 HA -0.25 0.33 0.91 -0.75 4.13 4.36 2weuB1 VAL 254 HB -0.32 -0.02 -0.03 -0.04 2.12 1.72 2weuB1 VAL 254 HG13 -0.14 -0.01 -0.11 -0.04 0.97 0.67 2weuB1 VAL 254 HG23 -0.52 0.00 -0.10 -0.04 0.95 0.30 2weuB1 ALA 255 H -0.15 0.52 0.40 -0.55 8.40 8.63 2weuB1 ALA 255 HA -0.29 0.27 1.25 -0.75 4.34 4.81 2weuB1 ALA 255 HB3 0.09 -0.02 0.02 -0.04 1.41 1.46 2weuB1 LEU 256 H -0.12 0.75 0.43 -0.55 8.37 8.89 2weuB1 LEU 256 HA -0.02 0.24 0.88 -0.75 4.35 4.69 2weuB1 LEU 256 HB2 -0.10 -0.05 -0.01 -0.04 1.64 1.45 2weuB1 LEU 256 HB3 -0.04 0.09 -0.21 -0.04 1.64 1.44 2weuB1 LEU 256 HG -0.08 -0.09 -0.32 -0.04 1.64 1.10 2weuB1 LEU 256 HD13 -0.07 -0.00 -0.21 -0.04 0.93 0.60 2weuB1 LEU 256 HD23 -0.03 0.08 -0.27 -0.04 0.89 0.62 2weuB1 ARG 257 H 0.01 0.25 0.18 -0.55 8.46 8.35 2weuB1 ARG 257 HA 0.05 0.16 1.01 -0.75 4.34 4.81 2weuB1 ARG 257 HB2 0.03 -0.01 0.20 -0.04 1.90 2.09 2weuB1 ARG 257 HB3 0.04 0.04 -0.01 -0.04 1.80 1.82 2weuB1 ARG 257 HG2 0.08 0.00 0.00 -0.04 1.67 1.71 2weuB1 ARG 257 HG3 0.07 -0.06 -0.07 -0.04 1.67 1.57 2weuB1 ARG 257 HD2 0.07 -0.02 -0.02 -0.04 3.22 3.21 2weuB1 ARG 257 HD3 0.05 0.01 0.02 -0.04 3.22 3.26 2weuB1 VAL 258 H 0.02 0.79 0.25 -0.55 8.24 8.74 2weuB1 VAL 258 HA -0.01 0.22 1.01 -0.75 4.13 4.60 2weuB1 VAL 258 HB -0.02 -0.08 0.12 -0.04 2.12 2.10 2weuB1 VAL 258 HG13 -0.03 0.07 -0.04 -0.04 0.97 0.93 2weuB1 VAL 258 HG23 -0.03 0.00 -0.30 -0.04 0.95 0.58 2weuB1 PRO 259 HA -0.01 0.11 0.62 -0.51 4.44 4.65 2weuB1 PRO 259 HB2 -0.02 -0.02 -0.02 -0.04 2.28 2.18 2weuB1 PRO 259 HB3 -0.01 0.08 0.10 -0.04 2.02 2.15 2weuB1 PRO 259 HG2 -0.00 0.01 0.06 -0.04 2.03 2.05 2weuB1 PRO 259 HG3 0.00 0.02 0.04 -0.04 2.03 2.05 2weuB1 PRO 259 HD2 -0.01 0.08 0.23 -0.04 3.68 3.94 2weuB1 PRO 259 HD3 0.00 0.25 0.04 -0.04 3.65 3.90 2weuB1 ARG 260 H -0.04 0.51 0.16 -0.55 8.46 8.54 2weuB1 ARG 260 HA -0.05 0.10 0.62 -0.75 4.34 4.25 2weuB1 ARG 260 HB2 -0.06 -0.04 -0.20 -0.04 1.90 1.57 2weuB1 ARG 260 HB3 -0.10 -0.03 -0.17 -0.04 1.80 1.46 2weuB1 ARG 260 HG2 -0.10 0.10 -0.21 -0.04 1.67 1.42 2weuB1 ARG 260 HG3 -0.06 0.01 -0.05 -0.04 1.67 1.53 2weuB1 ARG 260 HD2 -0.06 0.04 -0.30 -0.04 3.22 2.87 2weuB1 ARG 260 HD3 -0.05 -0.01 -0.19 -0.04 3.22 2.94 2weuB1 GLU 261 H -0.05 0.16 0.12 -0.55 8.60 8.28 2weuB1 GLU 261 HA -0.05 0.11 0.46 -0.75 4.29 4.06 2weuB1 GLU 261 HB2 -0.04 0.07 0.11 -0.04 2.09 2.19 2weuB1 GLU 261 HB3 -0.05 -0.05 0.11 -0.04 1.99 1.96 2weuB1 GLU 261 HG2 -0.03 -0.00 -0.01 -0.04 2.34 2.26 2weuB1 GLU 261 HG3 -0.04 -0.02 -0.05 -0.04 2.34 2.18 2weuB1 ASN 262 H -0.08 0.12 -0.00 -0.55 8.53 8.02 2weuB1 ASN 262 HA -0.12 0.17 0.80 -0.75 4.76 4.86 2weuB1 ASN 262 HB2 -0.08 0.01 0.13 -0.04 2.88 2.90 2weuB1 ASN 262 HB3 -0.09 -0.02 0.01 -0.04 2.79 2.66 2weuB1 ASN 262 HD21 -0.04 0.03 -0.07 -0.04 7.03 6.90 2weuB1 ASN 262 HD22 -0.06 0.01 -0.03 -0.04 7.74 7.62 2weuB1 ASP 263 H -0.27 0.25 0.12 -0.55 8.40 7.95 2weuB1 ASP 263 HA -0.47 0.09 0.27 -0.75 4.63 3.77 2weuB1 ASP 263 HB2 -0.63 -0.03 0.11 -0.04 2.71 2.13 2weuB1 ASP 263 HB3 -2.35 0.01 -0.00 -0.04 2.70 0.31 2weuB1 GLU 264 H -0.20 0.07 -0.25 -0.55 8.60 7.67 2weuB1 GLU 264 HA -0.06 0.06 0.42 -0.75 4.29 3.96 2weuB1 GLU 264 HB2 -0.06 -0.01 0.01 -0.04 2.09 1.99 2weuB1 GLU 264 HB3 -0.02 0.10 0.11 -0.04 1.99 2.14 2weuB1 GLU 264 HG2 -0.09 -0.07 0.01 -0.04 2.34 2.15 2weuB1 GLU 264 HG3 -0.02 0.05 0.03 -0.04 2.34 2.36 2weuB1 ASP 265 H -0.11 0.37 -0.39 -0.55 8.40 7.72 2weuB1 ASP 265 HA -0.03 0.14 0.60 -0.75 4.63 4.59 2weuB1 ASP 265 HB2 -0.07 0.13 0.06 -0.04 2.71 2.79 2weuB1 ASP 265 HB3 -0.05 -0.01 0.08 -0.04 2.70 2.68 2weuB1 MET 266 H -0.04 0.28 -0.32 -0.55 8.47 7.84 2weuB1 MET 266 HA -0.03 -0.02 0.40 -0.75 4.52 4.11 2weuB1 MET 266 HB2 0.05 0.03 0.12 -0.04 2.15 2.32 2weuB1 MET 266 HB3 0.13 -0.13 0.11 -0.04 2.03 2.10 2weuB1 MET 266 HG2 0.08 0.07 -0.38 -0.04 2.63 2.35 2weuB1 MET 266 HG3 0.05 0.04 -0.08 -0.04 2.56 2.53 2weuB1 MET 266 HE3 0.17 0.02 -0.30 -0.04 2.10 1.95 2weuB1 ARG 267 H -0.12 0.08 0.25 -0.55 8.46 8.12 2weuB1 ARG 267 HA -0.17 0.20 0.65 -0.75 4.34 4.27 2weuB1 ARG 267 HB2 -0.45 -0.03 0.22 -0.04 1.90 1.60 2weuB1 ARG 267 HB3 -1.54 -0.03 0.04 -0.04 1.80 0.23 2weuB1 ARG 267 HG2 -0.21 0.04 0.02 -0.04 1.67 1.48 2weuB1 ARG 267 HG3 -0.16 0.19 0.03 -0.04 1.67 1.69 2weuB1 ARG 267 HD2 -0.30 -0.04 -0.01 -0.04 3.22 2.83 2weuB1 ARG 267 HD3 -0.03 -0.01 0.01 -0.04 3.22 3.15 2weuB1 PRO 268 HA 0.14 0.28 0.68 -0.51 4.44 5.03 2weuB1 PRO 268 HB2 0.10 -0.10 0.15 -0.04 2.28 2.39 2weuB1 PRO 268 HB3 0.09 0.01 0.04 -0.04 2.02 2.11 2weuB1 PRO 268 HG2 0.23 -0.09 -0.01 -0.04 2.03 2.12 2weuB1 PRO 268 HG3 0.07 0.13 -0.05 -0.04 2.03 2.14 2weuB1 PRO 268 HD2 0.06 0.12 0.21 -0.04 3.68 4.03 2weuB1 PRO 268 HD3 0.03 0.21 0.24 -0.04 3.65 4.10 2weuB1 TYR 269 H -0.08 0.52 -0.44 -0.55 8.29 7.74 2weuB1 TYR 269 HA 0.24 -0.14 0.77 -0.75 4.56 4.67 2weuB1 TYR 269 HB2 0.16 0.12 -0.02 -0.04 3.06 3.27 2weuB1 TYR 269 HB3 0.10 -0.01 -0.17 -0.04 2.98 2.86 2weuB1 TYR 269 HD2 0.05 0.08 -0.38 -0.04 7.15 6.87 2weuB1 TYR 269 HE2 0.01 0.16 -0.04 -0.04 6.85 6.94 2weuB1 THR 270 H 0.37 0.37 0.38 -0.55 8.28 8.85 2weuB1 THR 270 HA 0.09 0.31 0.93 -0.75 4.39 4.96 2weuB1 THR 270 HB 0.16 -0.05 0.13 -0.04 4.32 4.52 2weuB1 THR 270 HG23 0.17 0.01 -0.08 -0.04 1.22 1.27 2weuB1 THR 271 H 0.13 0.49 0.42 -0.55 8.28 8.77 2weuB1 THR 271 HA 0.02 0.22 1.04 -0.75 4.39 4.92 2weuB1 THR 271 HB 0.09 -0.06 0.18 -0.04 4.32 4.49 2weuB1 THR 271 HG23 0.02 0.01 -0.07 -0.04 1.22 1.14 2weuB1 ALA 272 H -0.18 0.81 0.28 -0.55 8.40 8.76 2weuB1 ALA 272 HA 0.51 0.24 0.79 -0.75 4.34 5.13 2weuB1 ALA 272 HB3 -0.38 -0.02 0.05 -0.04 1.41 1.01 2weuB1 THR 273 H 0.35 0.63 0.21 -0.55 8.28 8.92 2weuB1 THR 273 HA 0.17 0.19 0.84 -0.75 4.39 4.83 2weuB1 THR 273 HB 0.02 -0.08 0.14 -0.04 4.32 4.36 2weuB1 THR 273 HG23 -0.04 0.06 -0.11 -0.04 1.22 1.08 2weuB1 ALA 274 H -0.38 0.54 0.28 -0.55 8.40 8.30 2weuB1 ALA 274 HA -0.40 -0.01 0.71 -0.75 4.34 3.89 2weuB1 ALA 274 HB3 -1.21 0.04 -0.04 -0.04 1.41 0.16 2weuB1 MET 275 H 0.08 0.64 0.35 -0.55 8.47 9.00 2weuB1 MET 275 HA -0.11 0.20 0.66 -0.75 4.52 4.52 2weuB1 MET 275 HB2 -0.23 -0.11 -0.31 -0.04 2.15 1.47 2weuB1 MET 275 HB3 -0.45 -0.13 0.01 -0.04 2.03 1.42 2weuB1 MET 275 HG2 -0.21 0.18 -0.27 -0.04 2.63 2.30 2weuB1 MET 275 HG3 -0.81 -0.07 -0.28 -0.04 2.56 1.37 2weuB1 MET 275 HE3 -0.57 -0.02 -0.17 -0.04 2.10 1.31 2weuB1 SER 276 H 0.00 0.13 0.06 -0.55 8.46 8.11 2weuB1 SER 276 HA 0.21 0.14 0.31 -0.75 4.49 4.39 2weuB1 SER 276 HB2 0.09 0.03 0.07 -0.04 3.95 4.10 2weuB1 SER 276 HB3 0.05 0.05 0.09 -0.04 3.93 4.08 2weuB1 ALA 277 H 0.07 0.02 -0.30 -0.55 8.40 7.64 2weuB1 ALA 277 HA -0.87 0.17 0.76 -0.75 4.34 3.64 2weuB1 ALA 277 HB3 -0.07 0.01 -0.09 -0.04 1.41 1.21 2weuB1 GLY 278 H -0.31 0.39 -0.15 -0.55 8.43 7.82 2weuB1 GLY 278 HA2 -0.25 0.04 0.29 -0.51 4.01 3.57 2weuB1 GLY 278 HA3 0.01 0.32 0.82 -0.51 4.01 4.65 2weuB1 TRP 279 H 0.08 0.62 0.37 -0.55 7.97 8.50 2weuB1 TRP 279 HA -0.06 0.17 0.95 -0.75 4.62 4.93 2weuB1 TRP 279 HB2 0.20 0.06 -0.18 -0.04 3.23 3.27 2weuB1 TRP 279 HB3 0.00 0.06 -0.31 -0.04 3.23 2.94 2weuB1 TRP 279 HD1 0.49 -0.01 -0.11 -0.04 7.22 7.55 2weuB1 TRP 279 HE1 0.38 -0.07 -0.10 -0.04 10.20 10.37 2weuB1 TRP 279 HE3 0.30 0.11 -0.38 -0.04 7.59 7.58 2weuB1 TRP 279 HZ2 0.28 -0.19 -0.35 -0.04 7.44 7.13 2weuB1 TRP 279 HZ3 0.35 0.08 -0.13 -0.04 7.13 7.40 2weuB1 TRP 279 HH2 0.29 0.07 -0.33 -0.04 7.19 7.18 2weuB1 MET 280 H 0.28 0.73 0.31 -0.55 8.47 9.24 2weuB1 MET 280 HA -0.37 0.30 1.25 -0.75 4.52 4.95 2weuB1 MET 280 HB2 -0.36 -0.09 -0.09 -0.04 2.15 1.56 2weuB1 MET 280 HB3 -0.10 0.02 0.11 -0.04 2.03 2.03 2weuB1 MET 280 HG2 -0.20 0.16 -0.31 -0.04 2.63 2.24 2weuB1 MET 280 HG3 -0.36 -0.10 -0.23 -0.04 2.56 1.82 2weuB1 MET 280 HE3 -0.08 0.01 -0.12 -0.04 2.10 1.86 2weuB1 TRP 281 H -0.36 0.55 0.43 -0.55 7.97 8.04 2weuB1 TRP 281 HA 0.36 0.40 1.06 -0.75 4.62 5.69 2weuB1 TRP 281 HB2 0.25 0.03 0.09 -0.04 3.23 3.56 2weuB1 TRP 281 HB3 0.22 -0.06 0.09 -0.04 3.23 3.45 2weuB1 TRP 281 HD1 0.03 0.08 -0.39 -0.04 7.22 6.90 2weuB1 TRP 281 HE1 0.02 -0.04 -0.42 -0.04 10.20 9.72 2weuB1 TRP 281 HE3 -0.35 0.01 -0.04 -0.04 7.59 7.17 2weuB1 TRP 281 HZ2 0.02 0.02 -0.14 -0.04 7.44 7.30 2weuB1 TRP 281 HZ3 -0.06 -0.04 -0.14 -0.04 7.13 6.85 2weuB1 TRP 281 HH2 0.02 -0.02 -0.14 -0.04 7.19 7.01 2weuB1 THR 282 H 0.31 0.52 0.37 -0.55 8.28 8.93 2weuB1 THR 282 HA 0.16 0.26 0.77 -0.75 4.39 4.82 2weuB1 THR 282 HB 0.07 -0.09 0.28 -0.04 4.32 4.53 2weuB1 THR 282 HG23 -0.01 0.01 -0.08 -0.04 1.22 1.10 2weuB1 ILE 283 H 0.25 0.72 0.25 -0.55 8.25 8.92 2weuB1 ILE 283 HA -0.21 0.20 0.92 -0.75 4.18 4.34 2weuB1 ILE 283 HB 0.14 -0.02 0.10 -0.04 1.89 2.06 2weuB1 ILE 283 HG12 -0.01 0.02 -0.11 -0.04 1.49 1.35 2weuB1 ILE 283 HG13 0.11 -0.04 -0.28 -0.04 1.21 0.96 2weuB1 ILE 283 HG23 -0.06 -0.02 -0.33 -0.04 0.93 0.47 2weuB1 ILE 283 HD13 -0.35 -0.04 -0.22 -0.04 0.88 0.23 2weuB1 PRO 284 HA -0.05 0.06 0.65 -0.51 4.44 4.59 2weuB1 PRO 284 HB2 -0.03 0.09 0.19 -0.04 2.28 2.49 2weuB1 PRO 284 HB3 -0.07 -0.08 0.15 -0.04 2.02 1.98 2weuB1 PRO 284 HG2 -0.20 0.27 0.26 -0.04 2.03 2.32 2weuB1 PRO 284 HG3 -0.16 -0.06 0.09 -0.04 2.03 1.86 2weuB1 PRO 284 HD2 -0.98 0.03 0.16 -0.04 3.68 2.84 2weuB1 PRO 284 HD3 -0.26 0.27 0.23 -0.04 3.65 3.86 2weuB1 LEU 285 H 0.03 0.55 0.43 -0.55 8.37 8.84 2weuB1 LEU 285 HA 0.14 0.12 0.70 -0.75 4.35 4.56 2weuB1 LEU 285 HB2 0.09 0.00 -0.01 -0.04 1.64 1.68 2weuB1 LEU 285 HB3 0.14 0.22 0.16 -0.04 1.64 2.12 2weuB1 LEU 285 HG 0.08 -0.01 -0.18 -0.04 1.64 1.49 2weuB1 LEU 285 HD13 0.12 -0.04 -0.16 -0.04 0.93 0.82 2weuB1 LEU 285 HD23 0.17 0.02 -0.34 -0.04 0.89 0.70 2weuB1 PHE 286 H 0.24 0.70 0.01 -0.55 8.34 8.73 2weuB1 PHE 286 HA 0.07 0.01 0.56 -0.75 4.62 4.51 2weuB1 PHE 286 HB2 -0.02 0.25 -0.08 -0.04 3.15 3.25 2weuB1 PHE 286 HB3 0.01 -0.07 0.07 -0.04 3.06 3.02 2weuB1 PHE 286 HD2 -0.04 0.01 -0.06 -0.04 7.28 7.14 2weuB1 PHE 286 HE2 -0.39 -0.00 -0.05 -0.04 7.38 6.90 2weuB1 PHE 286 HZ -0.33 -0.02 -0.03 -0.04 7.32 6.90 2weuB1 LYS 287 H -0.20 0.17 0.17 -0.55 8.42 8.01 2weuB1 LYS 287 HA -0.16 -0.00 0.33 -0.75 4.32 3.74 2weuB1 LYS 287 HB2 0.02 0.32 0.16 -0.04 1.87 2.33 2weuB1 LYS 287 HB3 -0.03 -0.05 0.15 -0.04 1.79 1.81 2weuB1 LYS 287 HG2 -0.49 -0.08 -0.31 -0.04 1.46 0.55 2weuB1 LYS 287 HG3 0.01 0.02 -0.08 -0.04 1.46 1.36 2weuB1 LYS 287 HD2 -0.07 0.01 0.05 -0.04 1.69 1.63 2weuB1 LYS 287 HD3 -0.20 -0.01 0.05 -0.04 1.68 1.47 2weuB1 LYS 287 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 2weuB1 LYS 287 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.91 2weuB1 ARG 288 H 0.01 0.35 -0.48 -0.55 8.46 7.80 2weuB1 ARG 288 HA -0.01 0.04 0.44 -0.75 4.34 4.05 2weuB1 ARG 288 HB2 0.02 0.05 -0.25 -0.04 1.90 1.68 2weuB1 ARG 288 HB3 0.01 0.08 -0.19 -0.04 1.80 1.66 2weuB1 ARG 288 HG2 0.06 0.02 -0.25 -0.04 1.67 1.46 2weuB1 ARG 288 HG3 0.06 -0.05 -0.44 -0.04 1.67 1.20 2weuB1 ARG 288 HD2 0.05 -0.05 -0.17 -0.04 3.22 3.01 2weuB1 ARG 288 HD3 0.04 0.04 -0.18 -0.04 3.22 3.07 2weuB1 ASP 289 H -0.00 0.67 0.22 -0.55 8.40 8.74 2weuB1 ASP 289 HA 0.02 0.17 1.00 -0.75 4.63 5.07 2weuB1 ASP 289 HB2 -0.01 0.04 0.06 -0.04 2.71 2.76 2weuB1 ASP 289 HB3 0.01 -0.00 -0.09 -0.04 2.70 2.58 2weuB1 GLY 290 H 0.10 0.60 0.30 -0.55 8.43 8.89 2weuB1 GLY 290 HA2 0.12 0.26 1.04 -0.51 4.01 4.92 2weuB1 GLY 290 HA3 0.25 -0.10 0.43 -0.51 4.01 4.08 2weuB1 ASN 291 H -0.00 0.72 0.36 -0.55 8.53 9.05 2weuB1 ASN 291 HA -0.27 0.40 1.08 -0.75 4.76 5.21 2weuB1 ASN 291 HB2 -0.15 -0.03 0.08 -0.04 2.88 2.74 2weuB1 ASN 291 HB3 -0.25 -0.01 0.02 -0.04 2.79 2.51 2weuB1 ASN 291 HD21 -0.04 0.04 -0.11 -0.04 7.03 6.88 2weuB1 ASN 291 HD22 -0.05 0.00 -0.15 -0.04 7.74 7.50 2weuB1 GLY 292 H -1.34 0.57 0.33 -0.55 8.43 7.44 2weuB1 GLY 292 HA2 -0.92 0.28 1.00 -0.51 4.01 3.85 2weuB1 GLY 292 HA3 -3.34 -0.05 0.32 -0.51 4.01 0.43 2weuB1 TYR 293 H -0.36 0.70 0.36 -0.55 8.29 8.44 2weuB1 TYR 293 HA -0.42 0.22 0.87 -0.75 4.56 4.47 2weuB1 TYR 293 HB2 -0.27 0.02 0.04 -0.04 3.06 2.80 2weuB1 TYR 293 HB3 -0.21 -0.07 0.16 -0.04 2.98 2.82 2weuB1 TYR 293 HD2 -0.20 0.22 -0.08 -0.04 7.15 7.04 2weuB1 TYR 293 HE2 -0.15 -0.04 -0.25 -0.04 6.85 6.37 2weuB1 VAL 294 H -0.35 0.79 0.42 -0.55 8.24 8.54 2weuB1 VAL 294 HA -0.07 0.17 0.91 -0.75 4.13 4.39 2weuB1 VAL 294 HB -1.06 0.05 0.18 -0.04 2.12 1.25 2weuB1 VAL 294 HG13 0.20 -0.02 -0.10 -0.04 0.97 1.02 2weuB1 VAL 294 HG23 -0.00 -0.01 -0.08 -0.04 0.95 0.82 2weuB1 TYR 295 H -0.29 0.66 0.37 -0.55 8.29 8.49 2weuB1 TYR 295 HA -0.11 0.22 0.94 -0.75 4.56 4.85 2weuB1 TYR 295 HB2 -0.32 0.13 0.04 -0.04 3.06 2.87 2weuB1 TYR 295 HB3 -0.72 -0.03 -0.47 -0.04 2.98 1.73 2weuB1 TYR 295 HD2 -0.29 0.12 -0.49 -0.04 7.15 6.45 2weuB1 TYR 295 HE2 -0.11 0.03 -0.29 -0.04 6.85 6.44 2weuB1 SER 296 H 0.16 0.47 0.25 -0.55 8.46 8.79 2weuB1 SER 296 HA 0.00 0.07 1.06 -0.75 4.49 4.87 2weuB1 SER 296 HB2 0.20 0.09 -0.19 -0.04 3.95 4.01 2weuB1 SER 296 HB3 0.46 0.06 0.14 -0.04 3.93 4.55 2weuB1 ASP 297 H -0.01 0.19 0.17 -0.55 8.40 8.20 2weuB1 ASP 297 HA 0.24 0.41 0.53 -0.75 4.63 5.06 2weuB1 ASP 297 HB2 0.08 0.01 0.16 -0.04 2.71 2.92 2weuB1 ASP 297 HB3 0.10 -0.03 0.10 -0.04 2.70 2.84 2weuB1 GLU 298 H 0.06 0.05 -0.32 -0.55 8.60 7.84 2weuB1 GLU 298 HA -0.13 0.10 0.60 -0.75 4.29 4.11 2weuB1 GLU 298 HB2 -0.11 -0.03 -0.02 -0.04 2.09 1.89 2weuB1 GLU 298 HB3 -0.63 0.05 -0.06 -0.04 1.99 1.30 2weuB1 GLU 298 HG2 -0.10 0.00 0.03 -0.04 2.34 2.23 2weuB1 GLU 298 HG3 -0.02 -0.03 0.02 -0.04 2.34 2.27 2weuB1 PHE 299 H 0.23 0.39 -0.15 -0.55 8.34 8.26 2weuB1 PHE 299 HA 0.04 0.21 0.74 -0.75 4.62 4.85 2weuB1 PHE 299 HB2 0.13 0.07 0.11 -0.04 3.15 3.41 2weuB1 PHE 299 HB3 0.08 -0.06 0.07 -0.04 3.06 3.10 2weuB1 PHE 299 HD2 0.10 -0.05 -0.06 -0.04 7.28 7.22 2weuB1 PHE 299 HE2 -0.04 0.04 -0.16 -0.04 7.38 7.18 2weuB1 PHE 299 HZ -0.07 0.06 -0.06 -0.04 7.32 7.21 2weuB1 ILE 300 H 0.13 0.29 0.07 -0.55 8.25 8.20 2weuB1 ILE 300 HA -0.00 0.09 0.59 -0.75 4.18 4.11 2weuB1 ILE 300 HB -0.02 0.08 -0.30 -0.04 1.89 1.61 2weuB1 ILE 300 HG12 -0.25 -0.00 -0.11 -0.04 1.49 1.08 2weuB1 ILE 300 HG13 -0.07 0.00 0.06 -0.04 1.21 1.17 2weuB1 ILE 300 HG23 -0.33 0.02 -0.22 -0.04 0.93 0.36 2weuB1 ILE 300 HD13 -0.09 0.01 -0.19 -0.04 0.88 0.56 2weuB1 SER 301 H -0.06 0.09 0.11 -0.55 8.46 8.05 2weuB1 SER 301 HA 0.01 0.30 0.74 -0.75 4.49 4.79 2weuB1 SER 301 HB2 -0.03 0.07 0.15 -0.04 3.95 4.10 2weuB1 SER 301 HB3 -0.02 0.14 0.09 -0.04 3.93 4.09 2weuB1 PRO 302 HA -0.01 0.10 0.42 -0.51 4.44 4.44 2weuB1 PRO 302 HB2 -0.12 0.03 0.06 -0.04 2.28 2.21 2weuB1 PRO 302 HB3 0.03 0.07 0.07 -0.04 2.02 2.15 2weuB1 PRO 302 HG2 0.00 0.09 0.08 -0.04 2.03 2.16 2weuB1 PRO 302 HG3 0.18 0.07 0.07 -0.04 2.03 2.31 2weuB1 PRO 302 HD2 -0.00 0.10 0.23 -0.04 3.68 3.97 2weuB1 PRO 302 HD3 0.09 0.22 0.23 -0.04 3.65 4.14 2weuB1 GLU 303 H -0.05 0.15 -0.18 -0.55 8.60 7.97 2weuB1 GLU 303 HA -0.01 0.13 0.34 -0.75 4.29 3.99 2weuB1 GLU 303 HB2 -0.04 -0.03 0.05 -0.04 2.09 2.03 2weuB1 GLU 303 HB3 -0.03 0.07 -0.02 -0.04 1.99 1.97 2weuB1 GLU 303 HG2 -0.04 0.07 0.01 -0.04 2.34 2.34 2weuB1 GLU 303 HG3 -0.05 0.04 0.00 -0.04 2.34 2.29 2weuB1 GLU 304 H -0.08 0.05 -0.28 -0.55 8.60 7.74 2weuB1 GLU 304 HA -0.04 0.11 0.41 -0.75 4.29 4.01 2weuB1 GLU 304 HB2 -0.10 -0.04 0.14 -0.04 2.09 2.04 2weuB1 GLU 304 HB3 -0.05 0.07 0.02 -0.04 1.99 1.99 2weuB1 GLU 304 HG2 -0.03 0.08 0.02 -0.04 2.34 2.36 2weuB1 GLU 304 HG3 -0.04 -0.08 0.04 -0.04 2.34 2.21 2weuB1 ALA 305 H -0.28 0.62 -0.17 -0.55 8.40 8.02 2weuB1 ALA 305 HA -0.22 0.01 0.30 -0.75 4.34 3.67 2weuB1 ALA 305 HB3 -1.05 0.02 -0.09 -0.04 1.41 0.25 2weuB1 GLU 306 H -0.07 0.56 -0.23 -0.55 8.60 8.32 2weuB1 GLU 306 HA -0.06 0.01 0.39 -0.75 4.29 3.88 2weuB1 GLU 306 HB2 0.12 0.00 0.07 -0.04 2.09 2.24 2weuB1 GLU 306 HB3 0.05 0.10 0.12 -0.04 1.99 2.22 2weuB1 GLU 306 HG2 0.01 0.02 -0.25 -0.04 2.34 2.08 2weuB1 GLU 306 HG3 -0.02 -0.03 -0.01 -0.04 2.34 2.24 2weuB1 ARG 307 H -0.02 0.44 -0.26 -0.55 8.46 8.07 2weuB1 ARG 307 HA -0.02 0.01 0.38 -0.75 4.34 3.96 2weuB1 ARG 307 HB2 -0.02 0.13 0.17 -0.04 1.90 2.14 2weuB1 ARG 307 HB3 -0.02 0.06 0.07 -0.04 1.80 1.87 2weuB1 ARG 307 HG2 -0.01 -0.02 -0.02 -0.04 1.67 1.58 2weuB1 ARG 307 HG3 -0.01 -0.02 0.03 -0.04 1.67 1.63 2weuB1 ARG 307 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.15 2weuB1 ARG 307 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.14 2weuB1 GLU 308 H 0.00 0.56 -0.11 -0.55 8.60 8.51 2weuB1 GLU 308 HA -0.02 0.05 0.43 -0.75 4.29 4.00 2weuB1 GLU 308 HB2 0.05 0.03 0.07 -0.04 2.09 2.20 2weuB1 GLU 308 HB3 0.19 0.04 0.06 -0.04 1.99 2.25 2weuB1 GLU 308 HG2 -0.14 0.04 -0.16 -0.04 2.34 2.04 2weuB1 GLU 308 HG3 -0.03 0.03 0.02 -0.04 2.34 2.31 2weuB1 LEU 309 H 0.04 0.59 -0.16 -0.55 8.37 8.30 2weuB1 LEU 309 HA -0.14 0.01 0.37 -0.75 4.35 3.84 2weuB1 LEU 309 HB2 0.03 -0.03 0.05 -0.04 1.64 1.65 2weuB1 LEU 309 HB3 -0.04 0.14 0.12 -0.04 1.64 1.82 2weuB1 LEU 309 HG -0.10 0.03 -0.46 -0.04 1.64 1.07 2weuB1 LEU 309 HD13 -0.21 -0.03 -0.13 -0.04 0.93 0.52 2weuB1 LEU 309 HD23 -0.16 0.00 -0.20 -0.04 0.89 0.49 2weuB1 ARG 310 H -0.04 0.63 -0.14 -0.55 8.46 8.35 2weuB1 ARG 310 HA -0.05 0.01 0.29 -0.75 4.34 3.84 2weuB1 ARG 310 HB2 -0.03 0.08 0.10 -0.04 1.90 2.00 2weuB1 ARG 310 HB3 -0.03 -0.05 -0.13 -0.04 1.80 1.56 2weuB1 ARG 310 HG2 -0.03 0.03 -0.06 -0.04 1.67 1.57 2weuB1 ARG 310 HG3 -0.03 0.08 -0.00 -0.04 1.67 1.67 2weuB1 ARG 310 HD2 -0.01 -0.04 -0.12 -0.04 3.22 3.00 2weuB1 ARG 310 HD3 -0.01 -0.05 -0.09 -0.04 3.22 3.02 2weuB1 SER 311 H -0.04 0.55 -0.22 -0.55 8.46 8.20 2weuB1 SER 311 HA -0.03 -0.05 0.37 -0.75 4.49 4.02 2weuB1 SER 311 HB2 -0.04 0.11 0.11 -0.04 3.95 4.10 2weuB1 SER 311 HB3 -0.03 -0.05 0.02 -0.04 3.93 3.83 2weuB1 THR 312 H -0.07 0.31 -0.52 -0.55 8.28 7.45 2weuB1 THR 312 HA -0.06 0.06 0.47 -0.75 4.39 4.11 2weuB1 THR 312 HB -0.12 0.07 0.10 -0.04 4.32 4.32 2weuB1 THR 312 HG23 -0.10 -0.03 -0.08 -0.04 1.22 0.97 2weuB1 VAL 313 H -0.07 0.32 -0.01 -0.55 8.24 7.93 2weuB1 VAL 313 HA -0.05 0.21 0.91 -0.75 4.13 4.44 2weuB1 VAL 313 HB -0.06 -0.03 0.04 -0.04 2.12 2.02 2weuB1 VAL 313 HG13 -0.10 -0.01 -0.16 -0.04 0.97 0.66 2weuB1 VAL 313 HG23 -0.09 0.07 -0.15 -0.04 0.95 0.74 2weuB1 ALA 314 H -0.05 0.43 -0.01 -0.55 8.40 8.23 2weuB1 ALA 314 HA -0.03 0.16 0.62 -0.75 4.34 4.33 2weuB1 ALA 314 HB3 -0.03 -0.02 -0.01 -0.04 1.41 1.30 2weuB1 PRO 315 HA -0.02 -0.05 0.39 -0.51 4.44 4.25 2weuB1 PRO 315 HB2 -0.02 -0.03 -0.00 -0.04 2.28 2.18 2weuB1 PRO 315 HB3 -0.02 0.06 0.12 -0.04 2.02 2.14 2weuB1 PRO 315 HG2 -0.02 -0.03 0.04 -0.04 2.03 1.98 2weuB1 PRO 315 HG3 -0.02 0.10 0.03 -0.04 2.03 2.09 2weuB1 PRO 315 HD2 -0.03 0.11 -0.12 -0.04 3.68 3.60 2weuB1 PRO 315 HD3 -0.03 0.21 -0.22 -0.04 3.65 3.57 2weuB1 GLY 316 H -0.02 0.10 0.15 -0.55 8.43 8.11 2weuB1 GLY 316 HA2 -0.01 -0.04 0.34 -0.51 4.01 3.79 2weuB1 GLY 316 HA3 -0.01 0.11 0.38 -0.51 4.01 3.98 2weuB1 ARG 317 H -0.02 0.45 -0.31 -0.55 8.46 8.03 2weuB1 ARG 317 HA -0.01 0.13 0.72 -0.75 4.34 4.43 2weuB1 ARG 317 HB2 -0.02 0.13 0.16 -0.04 1.90 2.14 2weuB1 ARG 317 HB3 -0.01 -0.11 0.18 -0.04 1.80 1.82 2weuB1 ARG 317 HG2 -0.02 0.20 -0.34 -0.04 1.67 1.48 2weuB1 ARG 317 HG3 -0.02 0.02 -0.02 -0.04 1.67 1.60 2weuB1 ARG 317 HD2 -0.01 0.02 -0.20 -0.04 3.22 2.99 2weuB1 ARG 317 HD3 -0.02 0.03 -0.07 -0.04 3.22 3.12 2weuB1 ASP 318 H -0.01 0.24 -0.28 -0.55 8.40 7.81 2weuB1 ASP 318 HA -0.00 0.17 0.46 -0.75 4.63 4.50 2weuB1 ASP 318 HB2 -0.00 0.00 0.05 -0.04 2.71 2.72 2weuB1 ASP 318 HB3 -0.00 0.02 0.05 -0.04 2.70 2.73 2weuB1 ASP 319 H -0.00 0.03 -0.36 -0.55 8.40 7.52 2weuB1 ASP 319 HA 0.00 0.06 0.59 -0.75 4.63 4.53 2weuB1 ASP 319 HB2 0.00 0.00 0.02 -0.04 2.71 2.69 2weuB1 ASP 319 HB3 -0.00 -0.03 0.07 -0.04 2.70 2.70 2weuB1 LEU 320 H -0.00 0.38 -0.14 -0.55 8.37 8.05 2weuB1 LEU 320 HA 0.00 0.01 0.63 -0.75 4.35 4.24 2weuB1 LEU 320 HB2 -0.01 0.10 0.17 -0.04 1.64 1.86 2weuB1 LEU 320 HB3 -0.01 0.01 0.04 -0.04 1.64 1.63 2weuB1 LEU 320 HG -0.01 -0.10 0.09 -0.04 1.64 1.58 2weuB1 LEU 320 HD13 -0.01 0.04 0.08 -0.04 0.93 1.00 2weuB1 LEU 320 HD23 0.00 0.02 0.05 -0.04 0.89 0.92 2weuB1 GLU 321 H 0.01 0.09 0.23 -0.55 8.60 8.39 2weuB1 GLU 321 HA 0.01 0.09 0.53 -0.75 4.29 4.16 2weuB1 GLU 321 HB2 0.02 0.05 0.15 -0.04 2.09 2.26 2weuB1 GLU 321 HB3 0.02 -0.06 0.11 -0.04 1.99 2.02 2weuB1 GLU 321 HG2 0.03 0.14 0.06 -0.04 2.34 2.53 2weuB1 GLU 321 HG3 0.02 -0.01 0.06 -0.04 2.34 2.37 2weuB1 ALA 322 H 0.02 0.10 0.21 -0.55 8.40 8.19 2weuB1 ALA 322 HA -0.04 0.33 0.88 -0.75 4.34 4.75 2weuB1 ALA 322 HB3 -0.05 -0.02 0.05 -0.04 1.41 1.35 2weuB1 ASN 323 H -0.07 0.55 0.39 -0.55 8.53 8.84 2weuB1 ASN 323 HA 0.06 0.14 0.92 -0.75 4.76 5.12 2weuB1 ASN 323 HB2 0.04 0.06 -0.03 -0.04 2.88 2.91 2weuB1 ASN 323 HB3 0.04 -0.01 0.12 -0.04 2.79 2.90 2weuB1 ASN 323 HD21 0.07 -0.03 -0.05 -0.04 7.03 6.98 2weuB1 ASN 323 HD22 0.06 0.02 -0.02 -0.04 7.74 7.76 2weuB1 HIS 324 H 0.16 0.19 0.18 -0.55 8.41 8.40 2weuB1 HIS 324 HA 0.05 0.26 1.00 -0.75 4.63 5.18 2weuB1 HIS 324 HB2 0.02 -0.01 0.12 -0.04 3.26 3.36 2weuB1 HIS 324 HB3 0.03 0.02 0.02 -0.04 3.20 3.22 2weuB1 HIS 324 HD2 0.01 0.06 -0.14 -0.04 6.97 6.85 2weuB1 HIS 324 HE1 -0.03 0.15 -0.04 -0.04 7.75 7.78 2weuB1 ILE 325 H 0.11 0.60 0.43 -0.55 8.25 8.84 2weuB1 ILE 325 HA 0.08 0.13 0.90 -0.75 4.18 4.54 2weuB1 ILE 325 HB 0.11 -0.00 -0.04 -0.04 1.89 1.92 2weuB1 ILE 325 HG12 0.09 0.10 -0.49 -0.04 1.49 1.16 2weuB1 ILE 325 HG13 0.12 -0.02 -0.17 -0.04 1.21 1.10 2weuB1 ILE 325 HG23 0.11 -0.02 -0.26 -0.04 0.93 0.72 2weuB1 ILE 325 HD13 0.09 -0.01 0.03 -0.04 0.88 0.95 2weuB1 GLN 326 H 0.03 0.20 0.21 -0.55 8.47 8.35 2weuB1 GLN 326 HA -0.07 0.23 1.05 -0.75 4.36 4.82 2weuB1 GLN 326 HB2 -0.05 -0.05 0.12 -0.04 2.15 2.13 2weuB1 GLN 326 HB3 -0.10 0.10 0.07 -0.04 2.02 2.04 2weuB1 GLN 326 HG2 -0.05 0.04 0.08 -0.04 2.40 2.43 2weuB1 GLN 326 HG3 -0.01 -0.08 -0.17 -0.04 2.39 2.09 2weuB1 GLN 326 HE21 -0.04 -0.00 -0.00 -0.04 6.97 6.88 2weuB1 GLN 326 HE22 -0.06 0.05 0.02 -0.04 7.69 7.66 2weuB1 MET 327 H -0.13 0.90 0.30 -0.55 8.47 8.99 2weuB1 MET 327 HA -0.58 0.09 0.74 -0.75 4.52 4.02 2weuB1 MET 327 HB2 0.04 0.06 -0.15 -0.04 2.15 2.06 2weuB1 MET 327 HB3 0.05 -0.02 -0.19 -0.04 2.03 1.83 2weuB1 MET 327 HG2 0.10 -0.01 -0.41 -0.04 2.63 2.27 2weuB1 MET 327 HG3 0.02 0.01 -0.51 -0.04 2.56 2.05 2weuB1 MET 327 HE3 0.14 0.04 -0.34 -0.04 2.10 1.89 2weuB1 ARG 328 H -2.10 0.11 0.06 -0.55 8.46 5.98 2weuB1 ARG 328 HA -0.33 0.17 0.86 -0.75 4.34 4.29 2weuB1 ARG 328 HB2 -0.71 0.00 0.00 -0.04 1.90 1.16 2weuB1 ARG 328 HB3 -0.75 -0.05 0.11 -0.04 1.80 1.07 2weuB1 ARG 328 HG2 -0.75 0.01 -0.38 -0.04 1.67 0.51 2weuB1 ARG 328 HG3 -0.50 0.01 -0.08 -0.04 1.67 1.06 2weuB1 ARG 328 HD2 -1.17 -0.00 -0.15 -0.04 3.22 1.87 2weuB1 ARG 328 HD3 -0.46 0.02 -0.07 -0.04 3.22 2.67 2weuB1 ILE 329 H 0.02 0.21 0.02 -0.55 8.25 7.95 2weuB1 ILE 329 HA 0.31 0.24 0.57 -0.75 4.18 4.54 2weuB1 ILE 329 HB 0.13 -0.04 0.12 -0.04 1.89 2.05 2weuB1 ILE 329 HG12 0.13 -0.06 -0.18 -0.04 1.49 1.35 2weuB1 ILE 329 HG13 0.16 0.36 0.02 -0.04 1.21 1.71 2weuB1 ILE 329 HG23 0.21 -0.01 -0.07 -0.04 0.93 1.02 2weuB1 ILE 329 HD13 0.40 -0.06 -0.26 -0.04 0.88 0.93 2weuB1 GLY 330 H -0.05 0.69 0.43 -0.55 8.43 8.95 2weuB1 GLY 330 HA2 -2.61 -0.03 0.39 -0.51 4.01 1.24 2weuB1 GLY 330 HA3 -0.76 0.25 0.78 -0.51 4.01 3.77 2weuB1 ARG 331 H -0.96 0.59 0.28 -0.55 8.46 7.82 2weuB1 ARG 331 HA -0.23 0.14 0.82 -0.75 4.34 4.32 2weuB1 ARG 331 HB2 -0.11 0.13 0.09 -0.04 1.90 1.97 2weuB1 ARG 331 HB3 -0.10 -0.10 -0.09 -0.04 1.80 1.47 2weuB1 ARG 331 HG2 0.05 -0.10 -0.03 -0.04 1.67 1.56 2weuB1 ARG 331 HG3 -0.11 0.09 -0.32 -0.04 1.67 1.29 2weuB1 ARG 331 HD2 -0.01 0.10 -0.03 -0.04 3.22 3.23 2weuB1 ARG 331 HD3 0.12 -0.12 -0.03 -0.04 3.22 3.16 2weuB1 ASN 332 H -0.04 0.67 0.21 -0.55 8.53 8.82 2weuB1 ASN 332 HA -0.10 0.07 0.78 -0.75 4.76 4.77 2weuB1 ASN 332 HB2 0.06 0.05 0.10 -0.04 2.88 3.04 2weuB1 ASN 332 HB3 0.04 0.11 -0.06 -0.04 2.79 2.84 2weuB1 ASN 332 HD21 0.20 -0.08 -0.06 -0.04 7.03 7.05 2weuB1 ASN 332 HD22 0.17 0.10 0.17 -0.04 7.74 8.14 2weuB1 GLU 333 H -0.03 0.68 0.33 -0.55 8.60 9.03 2weuB1 GLU 333 HA -0.03 0.05 0.52 -0.75 4.29 4.07 2weuB1 GLU 333 HB2 -0.00 -0.05 0.22 -0.04 2.09 2.21 2weuB1 GLU 333 HB3 -0.01 -0.01 0.03 -0.04 1.99 1.96 2weuB1 GLU 333 HG2 -0.03 0.07 0.02 -0.04 2.34 2.37 2weuB1 GLU 333 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.32 2weuB1 ARG 334 H 0.01 0.17 -0.04 -0.55 8.46 8.05 2weuB1 ARG 334 HA 0.02 0.16 0.71 -0.75 4.34 4.48 2weuB1 ARG 334 HB2 0.03 -0.03 -0.00 -0.04 1.90 1.86 2weuB1 ARG 334 HB3 0.06 0.04 -0.07 -0.04 1.80 1.80 2weuB1 ARG 334 HG2 0.00 0.05 0.02 -0.04 1.67 1.70 2weuB1 ARG 334 HG3 0.00 -0.05 -0.24 -0.04 1.67 1.34 2weuB1 ARG 334 HD2 0.01 0.10 0.04 -0.04 3.22 3.32 2weuB1 ARG 334 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.17 2weuB1 THR 335 H 0.10 0.16 0.11 -0.55 8.28 8.11 2weuB1 THR 335 HA 0.07 0.21 0.95 -0.75 4.39 4.87 2weuB1 THR 335 HB 0.09 0.01 0.20 -0.04 4.32 4.58 2weuB1 THR 335 HG23 0.02 0.02 -0.08 -0.04 1.22 1.13 2weuB1 TRP 336 H 0.27 0.09 -0.02 -0.55 7.97 7.77 2weuB1 TRP 336 HA -0.05 0.37 1.05 -0.75 4.62 5.24 2weuB1 TRP 336 HB2 -0.05 -0.03 -0.03 -0.04 3.23 3.08 2weuB1 TRP 336 HB3 0.01 -0.04 0.16 -0.04 3.23 3.32 2weuB1 TRP 336 HD1 -0.15 -0.03 -0.60 -0.04 7.22 6.40 2weuB1 TRP 336 HE1 0.04 0.23 -0.03 -0.04 10.20 10.39 2weuB1 TRP 336 HE3 -1.07 -0.07 -0.05 -0.04 7.59 6.36 2weuB1 TRP 336 HZ2 0.08 -0.01 -0.02 -0.04 7.44 7.45 2weuB1 TRP 336 HZ3 -0.44 0.05 -0.08 -0.04 7.13 6.63 2weuB1 TRP 336 HH2 -0.21 0.24 -0.00 -0.04 7.19 7.17 2weuB1 ILE 337 H 0.10 0.59 0.15 -0.55 8.25 8.55 2weuB1 ILE 337 HA 0.02 0.13 0.88 -0.75 4.18 4.46 2weuB1 ILE 337 HB -0.04 -0.04 0.06 -0.04 1.89 1.83 2weuB1 ILE 337 HG12 0.02 0.04 -0.14 -0.04 1.49 1.37 2weuB1 ILE 337 HG13 0.04 -0.08 -0.48 -0.04 1.21 0.65 2weuB1 ILE 337 HG23 -0.08 0.02 -0.09 -0.04 0.93 0.74 2weuB1 ILE 337 HD13 0.00 0.02 -0.04 -0.04 0.88 0.82 2weuB1 ASN 338 H -0.22 0.14 0.07 -0.55 8.53 7.98 2weuB1 ASN 338 HA -1.10 0.04 0.35 -0.75 4.76 3.30 2weuB1 ASN 338 HB2 -0.60 0.12 -0.06 -0.04 2.88 2.30 2weuB1 ASN 338 HB3 -2.00 -0.08 0.18 -0.04 2.79 0.85 2weuB1 ASN 338 HD21 -0.04 0.08 -0.11 -0.04 7.03 6.92 2weuB1 ASN 338 HD22 -0.22 0.14 -0.17 -0.04 7.74 7.45 2weuB1 ASN 339 H -0.84 0.05 0.25 -0.55 8.53 7.44 2weuB1 ASN 339 HA -0.20 0.21 0.83 -0.75 4.76 4.84 2weuB1 ASN 339 HB2 -0.00 0.23 0.39 -0.04 2.88 3.45 2weuB1 ASN 339 HB3 -0.78 -0.02 0.11 -0.04 2.79 2.05 2weuB1 ASN 339 HD21 0.28 0.42 0.13 -0.04 7.03 7.82 2weuB1 ASN 339 HD22 0.33 0.26 0.11 -0.04 7.74 8.40 2weuB1 CYS 340 H -0.17 0.56 -0.20 -0.55 8.50 8.15 2weuB1 CYS 340 HA -0.10 0.34 1.09 -0.75 4.58 5.16 2weuB1 CYS 340 HB2 -0.11 -0.06 -0.06 -0.04 2.97 2.70 2weuB1 CYS 340 HB3 -0.12 0.11 0.13 -0.04 2.97 3.06 2weuB1 VAL 341 H -0.28 0.62 0.38 -0.55 8.24 8.41 2weuB1 VAL 341 HA -0.27 0.34 1.14 -0.75 4.13 4.58 2weuB1 VAL 341 HB -0.48 -0.05 0.05 -0.04 2.12 1.59 2weuB1 VAL 341 HG13 -0.23 0.02 -0.17 -0.04 0.97 0.55 2weuB1 VAL 341 HG23 -1.84 0.01 -0.17 -0.04 0.95 -1.09 2weuB1 ALA 342 H -0.03 0.77 0.32 -0.55 8.40 8.92 2weuB1 ALA 342 HA -0.05 0.05 0.86 -0.75 4.34 4.45 2weuB1 ALA 342 HB3 0.02 -0.04 -0.04 -0.04 1.41 1.30 2weuB1 VAL 343 H -0.04 0.62 0.26 -0.55 8.24 8.53 2weuB1 VAL 343 HA -0.01 0.16 0.77 -0.75 4.13 4.29 2weuB1 VAL 343 HB -0.06 -0.02 -0.04 -0.04 2.12 1.95 2weuB1 VAL 343 HG13 -0.06 -0.02 -0.08 -0.04 0.97 0.78 2weuB1 VAL 343 HG23 -0.05 0.03 -0.33 -0.04 0.95 0.56 2weuB1 GLY 344 H 0.02 0.26 0.08 -0.55 8.43 8.24 2weuB1 GLY 344 HA2 0.05 0.11 0.29 -0.51 4.01 3.95 2weuB1 GLY 344 HA3 -0.01 0.02 0.69 -0.51 4.01 4.20 2weuB1 LEU 345 H -0.04 0.10 0.18 -0.55 8.37 8.06 2weuB1 LEU 345 HA 0.17 0.38 0.31 -0.75 4.35 4.45 2weuB1 LEU 345 HB2 -0.34 -0.12 0.12 -0.04 1.64 1.26 2weuB1 LEU 345 HB3 -0.64 0.02 -0.09 -0.04 1.64 0.90 2weuB1 LEU 345 HG -0.25 0.11 0.04 -0.04 1.64 1.50 2weuB1 LEU 345 HD13 0.10 0.00 0.04 -0.04 0.93 1.03 2weuB1 LEU 345 HD23 -1.08 0.00 0.03 -0.04 0.89 -0.20 2weuB1 SER 346 H -0.02 -0.01 -0.36 -0.55 8.46 7.52 2weuB1 SER 346 HA 0.04 0.26 0.35 -0.75 4.49 4.38 2weuB1 SER 346 HB2 0.00 -0.07 -0.02 -0.04 3.95 3.82 2weuB1 SER 346 HB3 -0.02 -0.23 0.00 -0.04 3.93 3.64 2weuB1 ALA 347 H 0.08 0.36 -0.53 -0.55 8.40 7.76 2weuB1 ALA 347 HA 0.09 0.09 0.60 -0.75 4.34 4.36 2weuB1 ALA 347 HB3 0.03 0.01 -0.13 -0.04 1.41 1.29 2weuB1 ALA 348 H 0.18 0.45 0.07 -0.55 8.40 8.55 2weuB1 ALA 348 HA 0.25 0.18 0.56 -0.75 4.34 4.58 2weuB1 ALA 348 HB3 -0.01 0.02 -0.05 -0.04 1.41 1.33 2weuB1 PHE 349 H 0.31 0.71 0.33 -0.55 8.34 9.14 2weuB1 PHE 349 HA 0.34 -0.05 0.41 -0.75 4.62 4.57 2weuB1 PHE 349 HB2 0.35 0.01 -0.01 -0.04 3.15 3.46 2weuB1 PHE 349 HB3 0.36 0.33 0.08 -0.04 3.06 3.79 2weuB1 PHE 349 HD2 0.18 -0.02 -0.22 -0.04 7.28 7.17 2weuB1 PHE 349 HE2 0.15 -0.05 -0.19 -0.04 7.38 7.25 2weuB1 PHE 349 HZ 0.19 -0.03 -0.13 -0.04 7.32 7.31 2weuB1 VAL 350 H -0.27 0.17 0.10 -0.55 8.24 7.69 2weuB1 VAL 350 HA 0.06 0.18 0.60 -0.75 4.13 4.22 2weuB1 VAL 350 HB 0.15 0.02 0.09 -0.04 2.12 2.34 2weuB1 VAL 350 HG13 0.40 0.01 -0.14 -0.04 0.97 1.20 2weuB1 VAL 350 HG23 0.07 0.03 -0.17 -0.04 0.95 0.83 2weuB1 GLU 351 H 0.10 0.17 0.06 -0.55 8.60 8.39 2weuB1 GLU 351 HA 0.11 0.11 0.30 -0.75 4.29 4.06 2weuB1 GLU 351 HB2 0.54 0.05 -0.00 -0.04 2.09 2.64 2weuB1 GLU 351 HB3 0.32 0.09 0.03 -0.04 1.99 2.39 2weuB1 GLU 351 HG2 0.24 -0.05 0.06 -0.04 2.34 2.55 2weuB1 GLU 351 HG3 0.44 -0.14 -0.17 -0.04 2.34 2.43 2weuB1 PRO 352 HA 0.05 -0.07 0.34 -0.51 4.44 4.26 2weuB1 PRO 352 HB2 0.07 0.05 0.21 -0.04 2.28 2.57 2weuB1 PRO 352 HB3 -0.01 -0.03 0.13 -0.04 2.02 2.08 2weuB1 PRO 352 HG2 0.37 0.10 -0.02 -0.04 2.03 2.44 2weuB1 PRO 352 HG3 -0.08 0.07 0.03 -0.04 2.03 2.02 2weuB1 PRO 352 HD2 0.41 0.12 0.11 -0.04 3.68 4.28 2weuB1 PRO 352 HD3 0.23 0.15 0.13 -0.04 3.65 4.12 2weuB1 LEU 353 H 0.18 0.46 -0.51 -0.55 8.37 7.95 2weuB1 LEU 353 HA -0.68 0.11 0.17 -0.75 4.35 3.20 2weuB1 LEU 353 HB2 -0.18 -0.03 -0.05 -0.04 1.64 1.33 2weuB1 LEU 353 HB3 -0.30 0.01 -0.00 -0.04 1.64 1.31 2weuB1 LEU 353 HG -0.53 0.03 -0.12 -0.04 1.64 0.97 2weuB1 LEU 353 HD13 -1.47 0.01 -0.05 -0.04 0.93 -0.62 2weuB1 LEU 353 HD23 -0.56 0.01 -0.06 -0.04 0.89 0.24 2weuB1 GLU 354 H 0.00 0.03 -0.28 -0.55 8.60 7.80 2weuB1 GLU 354 HA 0.13 0.26 0.69 -0.75 4.29 4.62 2weuB1 GLU 354 HB2 0.09 -0.04 -0.06 -0.04 2.09 2.03 2weuB1 GLU 354 HB3 0.41 0.01 0.06 -0.04 1.99 2.43 2weuB1 GLU 354 HG2 -0.34 -0.02 -0.47 -0.04 2.34 1.47 2weuB1 GLU 354 HG3 -0.60 0.02 -0.15 -0.04 2.34 1.56 2weuB1 SER 355 H 0.12 0.32 -0.42 -0.55 8.46 7.93 2weuB1 SER 355 HA 0.07 -0.01 0.27 -0.75 4.49 4.07 2weuB1 SER 355 HB2 0.33 0.12 -0.22 -0.04 3.95 4.14 2weuB1 SER 355 HB3 0.16 -0.07 -0.16 -0.04 3.93 3.81 2weuB1 THR 356 H -0.04 0.07 -0.11 -0.55 8.28 7.66 2weuB1 THR 356 HA -0.29 0.24 0.63 -0.75 4.39 4.22 2weuB1 THR 356 HB -0.72 -0.01 0.00 -0.04 4.32 3.55 2weuB1 THR 356 HG23 0.41 0.03 -0.23 -0.04 1.22 1.39 2weuB1 GLY 357 H -0.14 0.13 -0.09 -0.55 8.43 7.78 2weuB1 GLY 357 HA2 -0.15 0.11 0.22 -0.51 4.01 3.67 2weuB1 GLY 357 HA3 -0.04 0.09 0.28 -0.51 4.01 3.84 2weuB1 ILE 358 H -0.07 0.21 -0.09 -0.55 8.25 7.75 2weuB1 ILE 358 HA -0.06 0.07 0.46 -0.75 4.18 3.89 2weuB1 ILE 358 HB -0.02 0.03 0.10 -0.04 1.89 1.97 2weuB1 ILE 358 HG12 0.04 -0.04 0.03 -0.04 1.49 1.47 2weuB1 ILE 358 HG13 0.18 0.12 -0.04 -0.04 1.21 1.42 2weuB1 ILE 358 HG23 -0.04 0.01 -0.10 -0.04 0.93 0.76 2weuB1 ILE 358 HD13 0.06 -0.00 -0.05 -0.04 0.88 0.85 2weuB1 PHE 359 H -0.20 0.13 -0.31 -0.55 8.34 7.41 2weuB1 PHE 359 HA -0.23 0.00 0.41 -0.75 4.62 4.05 2weuB1 PHE 359 HB2 -1.42 -0.06 0.09 -0.04 3.15 1.72 2weuB1 PHE 359 HB3 -0.89 0.14 0.12 -0.04 3.06 2.39 2weuB1 PHE 359 HD2 -0.11 -0.02 -0.04 -0.04 7.28 7.07 2weuB1 PHE 359 HE2 0.23 0.07 -0.16 -0.04 7.38 7.47 2weuB1 PHE 359 HZ -0.31 -0.05 -0.33 -0.04 7.32 6.59 2weuB1 PHE 360 H -0.13 0.60 -0.12 -0.55 8.34 8.14 2weuB1 PHE 360 HA -0.45 0.04 0.31 -0.75 4.62 3.77 2weuB1 PHE 360 HB2 -0.04 0.07 0.08 -0.04 3.15 3.22 2weuB1 PHE 360 HB3 -0.06 -0.02 -0.04 -0.04 3.06 2.90 2weuB1 PHE 360 HD2 -0.12 -0.02 -0.17 -0.04 7.28 6.94 2weuB1 PHE 360 HE2 0.24 0.02 -0.17 -0.04 7.38 7.43 2weuB1 PHE 360 HZ 0.21 0.03 -0.09 -0.04 7.32 7.43 2weuB1 ILE 361 H -0.02 0.37 -0.31 -0.55 8.25 7.74 2weuB1 ILE 361 HA -0.05 -0.03 0.47 -0.75 4.18 3.81 2weuB1 ILE 361 HB -0.11 0.11 0.15 -0.04 1.89 2.00 2weuB1 ILE 361 HG12 -0.03 -0.08 -0.01 -0.04 1.49 1.33 2weuB1 ILE 361 HG13 0.02 0.07 0.06 -0.04 1.21 1.32 2weuB1 ILE 361 HG23 -0.15 0.01 -0.20 -0.04 0.93 0.55 2weuB1 ILE 361 HD13 -0.03 -0.03 -0.10 -0.04 0.88 0.67 2weuB1 GLN 362 H -0.16 0.68 0.02 -0.55 8.47 8.45 2weuB1 GLN 362 HA -0.27 0.04 0.35 -0.75 4.36 3.73 2weuB1 GLN 362 HB2 -0.25 -0.00 0.09 -0.04 2.15 1.95 2weuB1 GLN 362 HB3 -0.06 0.03 0.18 -0.04 2.02 2.13 2weuB1 GLN 362 HG2 0.01 -0.03 -0.21 -0.04 2.40 2.13 2weuB1 GLN 362 HG3 -0.04 0.03 0.02 -0.04 2.39 2.35 2weuB1 GLN 362 HE21 0.27 0.37 0.03 -0.04 6.97 7.60 2weuB1 GLN 362 HE22 0.19 -0.01 -0.05 -0.04 7.69 7.78 2weuB1 HIS 363 H -0.14 0.71 -0.05 -0.55 8.41 8.39 2weuB1 HIS 363 HA -0.07 -0.05 0.40 -0.75 4.63 4.16 2weuB1 HIS 363 HB2 -0.34 -0.02 0.05 -0.04 3.26 2.91 2weuB1 HIS 363 HB3 -0.33 0.08 0.03 -0.04 3.20 2.94 2weuB1 HIS 363 HD2 -0.02 0.06 -0.14 -0.04 6.97 6.82 2weuB1 HIS 363 HE1 -0.04 -0.00 -0.05 -0.04 7.75 7.61 2weuB1 ALA 364 H -0.10 0.45 -0.24 -0.55 8.40 7.96 2weuB1 ALA 364 HA -0.14 0.02 0.35 -0.75 4.34 3.81 2weuB1 ALA 364 HB3 -0.03 0.02 0.14 -0.04 1.41 1.50 2weuB1 ILE 365 H -0.13 0.49 -0.22 -0.55 8.25 7.84 2weuB1 ILE 365 HA -0.06 0.06 0.52 -0.75 4.18 3.95 2weuB1 ILE 365 HB -0.28 0.05 0.11 -0.04 1.89 1.72 2weuB1 ILE 365 HG12 -0.07 -0.03 -0.05 -0.04 1.49 1.30 2weuB1 ILE 365 HG13 -0.10 0.04 0.00 -0.04 1.21 1.10 2weuB1 ILE 365 HG23 -0.27 0.02 -0.19 -0.04 0.93 0.45 2weuB1 ILE 365 HD13 -0.10 0.02 -0.35 -0.04 0.88 0.40 2weuB1 GLU 366 H -0.25 0.69 0.06 -0.55 8.60 8.55 2weuB1 GLU 366 HA -0.29 0.07 0.40 -0.75 4.29 3.72 2weuB1 GLU 366 HB2 -0.09 0.04 0.15 -0.04 2.09 2.15 2weuB1 GLU 366 HB3 -0.05 -0.07 0.02 -0.04 1.99 1.85 2weuB1 GLU 366 HG2 -0.43 0.07 0.03 -0.04 2.34 1.98 2weuB1 GLU 366 HG3 -0.31 0.17 0.07 -0.04 2.34 2.23 2weuB1 GLN 367 H -0.11 0.64 -0.19 -0.55 8.47 8.26 2weuB1 GLN 367 HA 0.17 0.01 0.47 -0.75 4.36 4.26 2weuB1 GLN 367 HB2 -0.14 0.12 0.04 -0.04 2.15 2.13 2weuB1 GLN 367 HB3 0.07 -0.03 0.01 -0.04 2.02 2.03 2weuB1 GLN 367 HG2 -0.61 0.04 0.04 -0.04 2.40 1.83 2weuB1 GLN 367 HG3 -0.59 -0.04 -0.04 -0.04 2.39 1.68 2weuB1 GLN 367 HE21 0.07 0.01 -0.07 -0.04 6.97 6.94 2weuB1 GLN 367 HE22 -0.00 -0.08 -0.09 -0.04 7.69 7.48 2weuB1 LEU 368 H 0.16 0.28 -0.47 -0.55 8.37 7.79 2weuB1 LEU 368 HA 0.12 0.02 0.43 -0.75 4.35 4.17 2weuB1 LEU 368 HB2 -0.02 0.02 0.07 -0.04 1.64 1.68 2weuB1 LEU 368 HB3 0.05 0.10 0.18 -0.04 1.64 1.92 2weuB1 LEU 368 HG 0.19 0.05 -0.32 -0.04 1.64 1.51 2weuB1 LEU 368 HD13 -0.39 -0.01 -0.09 -0.04 0.93 0.40 2weuB1 LEU 368 HD23 -0.09 -0.03 -0.11 -0.04 0.89 0.62 2weuB1 VAL 369 H 0.13 0.48 -0.14 -0.55 8.24 8.16 2weuB1 VAL 369 HA 0.26 0.05 0.42 -0.75 4.13 4.10 2weuB1 VAL 369 HB 0.12 0.07 0.14 -0.04 2.12 2.40 2weuB1 VAL 369 HG13 0.00 0.00 -0.11 -0.04 0.97 0.82 2weuB1 VAL 369 HG23 -0.09 0.02 -0.05 -0.04 0.95 0.79 2weuB1 LYS 370 H 0.18 0.41 -0.15 -0.55 8.42 8.30 2weuB1 LYS 370 HA 0.09 0.02 0.28 -0.75 4.32 3.95 2weuB1 LYS 370 HB2 0.21 0.03 0.12 -0.04 1.87 2.18 2weuB1 LYS 370 HB3 -0.06 -0.06 0.01 -0.04 1.79 1.63 2weuB1 LYS 370 HG2 0.06 -0.00 0.01 -0.04 1.46 1.49 2weuB1 LYS 370 HG3 0.09 0.21 0.07 -0.04 1.46 1.79 2weuB1 LYS 370 HD2 0.08 -0.06 -0.07 -0.04 1.69 1.60 2weuB1 LYS 370 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.65 2weuB1 LYS 370 HE2 0.05 -0.08 -0.06 -0.04 2.99 2.86 2weuB1 LYS 370 HE3 0.04 -0.07 -0.04 -0.04 2.99 2.88 2weuB1 HIS 371 H 0.41 0.40 -0.49 -0.55 8.41 8.18 2weuB1 HIS 371 HA 0.13 0.08 0.70 -0.75 4.63 4.78 2weuB1 HIS 371 HB2 0.32 0.08 0.07 -0.04 3.26 3.69 2weuB1 HIS 371 HB3 0.10 -0.12 0.08 -0.04 3.20 3.22 2weuB1 HIS 371 HD2 0.06 0.06 0.05 -0.04 6.97 7.10 2weuB1 HIS 371 HE1 0.10 -0.08 -0.06 -0.04 7.75 7.67 2weuB1 PHE 372 H 0.36 0.38 -0.44 -0.55 8.34 8.09 2weuB1 PHE 372 HA 0.18 -0.00 0.32 -0.75 4.62 4.36 2weuB1 PHE 372 HB2 0.24 0.16 0.21 -0.04 3.15 3.72 2weuB1 PHE 372 HB3 0.08 -0.07 0.05 -0.04 3.06 3.08 2weuB1 PHE 372 HD2 0.00 0.02 -0.15 -0.04 7.28 7.11 2weuB1 PHE 372 HE2 -0.03 -0.06 -0.12 -0.04 7.38 7.13 2weuB1 PHE 372 HZ 0.04 -0.07 -0.17 -0.04 7.32 7.08 2weuB1 PRO 373 HA -0.23 0.03 0.65 -0.51 4.44 4.38 2weuB1 PRO 373 HB2 -1.48 0.17 -0.05 -0.04 2.28 0.87 2weuB1 PRO 373 HB3 -0.50 -0.07 0.11 -0.04 2.02 1.52 2weuB1 PRO 373 HG2 -0.95 -0.01 0.01 -0.04 2.03 1.03 2weuB1 PRO 373 HG3 -0.68 -0.02 0.02 -0.04 2.03 1.31 2weuB1 PRO 373 HD2 -1.95 0.06 0.15 -0.04 3.68 1.89 2weuB1 PRO 373 HD3 -0.22 0.12 0.16 -0.04 3.65 3.68 2weuB1 GLY 374 H -0.24 0.10 0.10 -0.55 8.43 7.84 2weuB1 GLY 374 HA2 -0.15 0.16 0.75 -0.51 4.01 4.26 2weuB1 GLY 374 HA3 -0.13 0.00 0.34 -0.51 4.01 3.71 2weuB1 GLU 375 H -0.09 0.25 0.06 -0.55 8.60 8.27 2weuB1 GLU 375 HA -0.06 0.08 0.34 -0.75 4.29 3.89 2weuB1 GLU 375 HB2 0.04 -0.04 0.03 -0.04 2.09 2.08 2weuB1 GLU 375 HB3 -0.01 0.24 -0.06 -0.04 1.99 2.12 2weuB1 GLU 375 HG2 -0.02 0.10 0.06 -0.04 2.34 2.44 2weuB1 GLU 375 HG3 -0.00 -0.09 -0.10 -0.04 2.34 2.11 2weuB1 ARG 376 H -0.05 0.06 -0.23 -0.55 8.46 7.68 2weuB1 ARG 376 HA 0.14 0.14 0.90 -0.75 4.34 4.76 2weuB1 ARG 376 HB2 0.01 -0.04 0.12 -0.04 1.90 1.95 2weuB1 ARG 376 HB3 0.05 0.04 0.01 -0.04 1.80 1.86 2weuB1 ARG 376 HG2 0.05 0.05 -0.03 -0.04 1.67 1.69 2weuB1 ARG 376 HG3 0.02 -0.04 -0.07 -0.04 1.67 1.54 2weuB1 ARG 376 HD2 0.01 0.00 -0.01 -0.04 3.22 3.19 2weuB1 ARG 376 HD3 0.01 -0.01 0.01 -0.04 3.22 3.19 2weuB1 TRP 377 H 0.53 0.16 0.05 -0.55 7.97 8.16 2weuB1 TRP 377 HA 0.07 0.08 0.37 -0.75 4.62 4.38 2weuB1 TRP 377 HB2 0.25 -0.05 0.05 -0.04 3.23 3.45 2weuB1 TRP 377 HB3 0.22 -0.03 -0.04 -0.04 3.23 3.35 2weuB1 TRP 377 HD1 0.09 0.04 0.07 -0.04 7.22 7.38 2weuB1 TRP 377 HE1 0.16 -0.01 0.03 -0.04 10.20 10.33 2weuB1 TRP 377 HE3 0.19 -0.05 -0.01 -0.04 7.59 7.68 2weuB1 TRP 377 HZ2 0.18 0.02 0.01 -0.04 7.44 7.61 2weuB1 TRP 377 HZ3 0.41 -0.01 0.03 -0.04 7.13 7.52 2weuB1 TRP 377 HH2 0.05 -0.00 0.02 -0.04 7.19 7.22 2weuB1 ASP 378 H 0.10 0.21 0.12 -0.55 8.40 8.28 2weuB1 ASP 378 HA 0.06 0.24 0.74 -0.75 4.63 4.91 2weuB1 ASP 378 HB2 -0.01 0.20 0.00 -0.04 2.71 2.86 2weuB1 ASP 378 HB3 -0.05 0.01 0.24 -0.04 2.70 2.86 2weuB1 PRO 379 HA -0.07 0.09 0.44 -0.51 4.44 4.39 2weuB1 PRO 379 HB2 0.00 0.03 0.04 -0.04 2.28 2.31 2weuB1 PRO 379 HB3 0.00 0.06 0.11 -0.04 2.02 2.15 2weuB1 PRO 379 HG2 0.05 0.07 0.10 -0.04 2.03 2.20 2weuB1 PRO 379 HG3 0.08 0.07 0.05 -0.04 2.03 2.19 2weuB1 PRO 379 HD2 0.05 0.10 0.28 -0.04 3.68 4.07 2weuB1 PRO 379 HD3 0.12 0.37 0.09 -0.04 3.65 4.18 2weuB1 VAL 380 H -0.01 0.15 -0.16 -0.55 8.24 7.66 2weuB1 VAL 380 HA -0.02 0.11 0.53 -0.75 4.13 4.00 2weuB1 VAL 380 HB -0.00 -0.01 0.07 -0.04 2.12 2.14 2weuB1 VAL 380 HG13 0.01 0.02 -0.09 -0.04 0.97 0.86 2weuB1 VAL 380 HG23 0.00 0.01 0.03 -0.04 0.95 0.96 2weuB1 LEU 381 H -0.03 0.09 -0.12 -0.55 8.37 7.76 2weuB1 LEU 381 HA 0.06 0.07 0.56 -0.75 4.35 4.29 2weuB1 LEU 381 HB2 -0.02 -0.05 0.13 -0.04 1.64 1.66 2weuB1 LEU 381 HB3 -0.10 0.10 0.14 -0.04 1.64 1.75 2weuB1 LEU 381 HG 0.11 0.03 -0.07 -0.04 1.64 1.67 2weuB1 LEU 381 HD13 -0.00 -0.00 0.06 -0.04 0.93 0.94 2weuB1 LEU 381 HD23 -0.02 0.02 -0.04 -0.04 0.89 0.81 2weuB1 ILE 382 H -0.23 0.48 -0.09 -0.55 8.25 7.86 2weuB1 ILE 382 HA -0.67 0.08 0.43 -0.75 4.18 3.26 2weuB1 ILE 382 HB -0.36 0.01 0.14 -0.04 1.89 1.64 2weuB1 ILE 382 HG12 -2.52 0.03 0.01 -0.04 1.49 -1.03 2weuB1 ILE 382 HG13 -0.75 0.02 0.06 -0.04 1.21 0.50 2weuB1 ILE 382 HG23 -0.61 -0.02 -0.09 -0.04 0.93 0.18 2weuB1 ILE 382 HD13 -0.22 -0.02 -0.11 -0.04 0.88 0.49 2weuB1 SER 383 H -0.11 0.52 -0.19 -0.55 8.46 8.13 2weuB1 SER 383 HA -0.06 -0.01 0.49 -0.75 4.49 4.15 2weuB1 SER 383 HB2 -0.05 0.03 0.18 -0.04 3.95 4.08 2weuB1 SER 383 HB3 -0.03 0.10 0.26 -0.04 3.93 4.21 2weuB1 ALA 384 H -0.00 0.44 -0.24 -0.55 8.40 8.05 2weuB1 ALA 384 HA 0.00 -0.03 0.32 -0.75 4.34 3.88 2weuB1 ALA 384 HB3 0.14 0.03 0.13 -0.04 1.41 1.67 2weuB1 TYR 385 H -0.04 0.52 -0.12 -0.55 8.29 8.11 2weuB1 TYR 385 HA -0.49 0.00 0.50 -0.75 4.56 3.81 2weuB1 TYR 385 HB2 -0.49 0.09 0.11 -0.04 3.06 2.73 2weuB1 TYR 385 HB3 -0.13 0.12 0.19 -0.04 2.98 3.12 2weuB1 TYR 385 HD2 -0.04 0.04 -0.18 -0.04 7.15 6.93 2weuB1 TYR 385 HE2 0.04 -0.04 -0.26 -0.04 6.85 6.55 2weuB1 ASN 386 H 0.05 0.69 0.00 -0.55 8.53 8.73 2weuB1 ASN 386 HA 0.01 -0.10 0.50 -0.75 4.76 4.41 2weuB1 ASN 386 HB2 -0.01 0.15 0.23 -0.04 2.88 3.21 2weuB1 ASN 386 HB3 -0.01 0.02 0.09 -0.04 2.79 2.85 2weuB1 ASN 386 HD21 0.07 0.35 0.16 -0.04 7.03 7.57 2weuB1 ASN 386 HD22 -0.02 0.00 0.00 -0.04 7.74 7.69 2weuB1 GLU 387 H -0.10 0.64 -0.07 -0.55 8.60 8.53 2weuB1 GLU 387 HA -0.25 0.01 0.52 -0.75 4.29 3.82 2weuB1 GLU 387 HB2 -0.13 0.06 0.13 -0.04 2.09 2.11 2weuB1 GLU 387 HB3 -0.12 0.10 0.13 -0.04 1.99 2.06 2weuB1 GLU 387 HG2 -0.40 -0.03 -0.12 -0.04 2.34 1.75 2weuB1 GLU 387 HG3 -0.59 -0.06 0.08 -0.04 2.34 1.73 2weuB1 ARG 388 H -0.14 0.60 -0.10 -0.55 8.46 8.27 2weuB1 ARG 388 HA 0.09 -0.03 0.42 -0.75 4.34 4.06 2weuB1 ARG 388 HB2 -0.20 0.20 0.20 -0.04 1.90 2.05 2weuB1 ARG 388 HB3 0.05 -0.09 0.01 -0.04 1.80 1.73 2weuB1 ARG 388 HG2 0.16 -0.09 0.05 -0.04 1.67 1.74 2weuB1 ARG 388 HG3 0.05 0.04 0.09 -0.04 1.67 1.81 2weuB1 ARG 388 HD2 0.06 0.09 -0.12 -0.04 3.22 3.20 2weuB1 ARG 388 HD3 0.03 -0.03 -0.01 -0.04 3.22 3.17 2weuB1 MET 389 H -0.24 0.51 -0.19 -0.55 8.47 8.00 2weuB1 MET 389 HA -0.12 -0.01 0.32 -0.75 4.52 3.95 2weuB1 MET 389 HB2 -0.19 0.08 0.15 -0.04 2.15 2.16 2weuB1 MET 389 HB3 -0.17 -0.06 0.04 -0.04 2.03 1.80 2weuB1 MET 389 HG2 -0.89 0.26 0.05 -0.04 2.63 2.00 2weuB1 MET 389 HG3 -0.50 -0.04 -0.01 -0.04 2.56 1.97 2weuB1 MET 389 HE3 -0.52 0.01 -0.24 -0.04 2.10 1.31 2weuB1 ALA 390 H -0.12 0.50 -0.16 -0.55 8.40 8.07 2weuB1 ALA 390 HA -0.03 0.03 0.42 -0.75 4.34 4.01 2weuB1 ALA 390 HB3 -0.10 0.04 0.14 -0.04 1.41 1.46 2weuB1 HIS 391 H -0.07 0.66 -0.02 -0.55 8.41 8.43 2weuB1 HIS 391 HA 0.22 -0.05 0.41 -0.75 4.63 4.45 2weuB1 HIS 391 HB2 0.11 0.14 0.16 -0.04 3.26 3.64 2weuB1 HIS 391 HB3 0.35 -0.05 -0.09 -0.04 3.20 3.37 2weuB1 HIS 391 HD2 0.11 -0.06 -0.02 -0.04 6.97 6.95 2weuB1 HIS 391 HE1 -0.89 -0.01 -0.03 -0.04 7.75 6.78 2weuB1 MET 392 H 0.17 0.55 -0.27 -0.55 8.47 8.37 2weuB1 MET 392 HA 0.27 0.12 0.49 -0.75 4.52 4.64 2weuB1 MET 392 HB2 0.20 0.05 0.08 -0.04 2.15 2.44 2weuB1 MET 392 HB3 -0.03 0.20 0.15 -0.04 2.03 2.31 2weuB1 MET 392 HG2 -0.14 -0.03 -0.29 -0.04 2.63 2.12 2weuB1 MET 392 HG3 0.21 -0.09 -0.12 -0.04 2.56 2.52 2weuB1 MET 392 HE3 -0.47 0.04 0.01 -0.04 2.10 1.64 2weuB1 VAL 393 H -0.04 0.47 -0.18 -0.55 8.24 7.93 2weuB1 VAL 393 HA -0.01 -0.02 0.30 -0.75 4.13 3.64 2weuB1 VAL 393 HB 0.01 0.14 0.11 -0.04 2.12 2.34 2weuB1 VAL 393 HG13 0.28 -0.03 -0.16 -0.04 0.97 1.02 2weuB1 VAL 393 HG23 -0.61 0.04 -0.02 -0.04 0.95 0.31 2weuB1 ASP 394 H 0.05 0.68 -0.07 -0.55 8.40 8.51 2weuB1 ASP 394 HA -0.12 -0.03 0.29 -0.75 4.63 4.02 2weuB1 ASP 394 HB2 0.10 0.11 0.11 -0.04 2.71 2.99 2weuB1 ASP 394 HB3 -0.01 -0.08 -0.01 -0.04 2.70 2.55 2weuB1 GLY 395 H -0.31 0.72 -0.14 -0.55 8.43 8.15 2weuB1 GLY 395 HA2 -1.32 -0.04 0.51 -0.51 4.01 2.65 2weuB1 GLY 395 HA3 -0.72 0.15 0.27 -0.51 4.01 3.20 2weuB1 VAL 396 H 0.18 0.49 -0.12 -0.55 8.24 8.24 2weuB1 VAL 396 HA 0.35 0.01 0.47 -0.75 4.13 4.20 2weuB1 VAL 396 HB 0.51 0.10 0.13 -0.04 2.12 2.83 2weuB1 VAL 396 HG13 0.31 -0.04 -0.14 -0.04 0.97 1.05 2weuB1 VAL 396 HG23 0.71 0.02 0.07 -0.04 0.95 1.71 2weuB1 LYS 397 H 0.05 0.65 -0.09 -0.55 8.42 8.48 2weuB1 LYS 397 HA 0.02 -0.04 0.40 -0.75 4.32 3.95 2weuB1 LYS 397 HB2 -0.34 0.01 0.06 -0.04 1.87 1.56 2weuB1 LYS 397 HB3 -0.29 0.15 0.18 -0.04 1.79 1.80 2weuB1 LYS 397 HG2 -0.26 0.01 -0.27 -0.04 1.46 0.90 2weuB1 LYS 397 HG3 -0.51 -0.04 -0.01 -0.04 1.46 0.87 2weuB1 LYS 397 HD2 -0.71 -0.02 -0.03 -0.04 1.69 0.89 2weuB1 LYS 397 HD3 -1.81 0.00 -0.03 -0.04 1.68 -0.20 2weuB1 LYS 397 HE2 -0.30 0.10 0.06 -0.04 2.99 2.81 2weuB1 LYS 397 HE3 -0.22 -0.04 -0.03 -0.04 2.99 2.66 2weuB1 GLU 398 H -0.10 0.57 -0.10 -0.55 8.60 8.43 2weuB1 GLU 398 HA 0.00 0.01 0.46 -0.75 4.29 4.01 2weuB1 GLU 398 HB2 0.12 0.14 0.17 -0.04 2.09 2.47 2weuB1 GLU 398 HB3 0.30 -0.03 -0.06 -0.04 1.99 2.16 2weuB1 GLU 398 HG2 0.04 -0.08 0.04 -0.04 2.34 2.30 2weuB1 GLU 398 HG3 -0.05 0.22 0.10 -0.04 2.34 2.57 2weuB1 PHE 399 H 0.01 0.53 -0.14 -0.55 8.34 8.19 2weuB1 PHE 399 HA -1.09 0.00 0.45 -0.75 4.62 3.23 2weuB1 PHE 399 HB2 -0.58 0.04 0.10 -0.04 3.15 2.67 2weuB1 PHE 399 HB3 -0.35 0.13 0.13 -0.04 3.06 2.92 2weuB1 PHE 399 HD2 -1.29 0.00 -0.03 -0.04 7.28 5.92 2weuB1 PHE 399 HE2 -1.28 0.03 -0.11 -0.04 7.38 5.97 2weuB1 PHE 399 HZ -0.79 0.03 -0.11 -0.04 7.32 6.40 2weuB1 LEU 400 H -0.13 0.63 -0.15 -0.55 8.37 8.17 2weuB1 LEU 400 HA -0.80 -0.00 0.46 -0.75 4.35 3.25 2weuB1 LEU 400 HB2 -0.04 0.13 0.16 -0.04 1.64 1.85 2weuB1 LEU 400 HB3 -0.08 -0.06 0.02 -0.04 1.64 1.48 2weuB1 LEU 400 HG -0.10 0.21 -0.01 -0.04 1.64 1.71 2weuB1 LEU 400 HD13 0.04 -0.04 -0.04 -0.04 0.93 0.85 2weuB1 LEU 400 HD23 -0.66 -0.04 -0.11 -0.04 0.89 0.04 2weuB1 VAL 401 H -0.04 0.54 -0.04 -0.55 8.24 8.15 2weuB1 VAL 401 HA 0.17 0.05 0.45 -0.75 4.13 4.05 2weuB1 VAL 401 HB 0.01 0.04 0.18 -0.04 2.12 2.31 2weuB1 VAL 401 HG13 0.05 0.01 -0.03 -0.04 0.97 0.96 2weuB1 VAL 401 HG23 0.01 0.05 0.03 -0.04 0.95 1.00 2weuB1 LEU 402 H -0.08 0.44 -0.27 -0.55 8.37 7.92 2weuB1 LEU 402 HA -0.03 0.05 0.41 -0.75 4.35 4.03 2weuB1 LEU 402 HB2 -0.07 -0.01 0.10 -0.04 1.64 1.63 2weuB1 LEU 402 HB3 -0.28 0.21 0.12 -0.04 1.64 1.65 2weuB1 LEU 402 HG -0.24 -0.01 -0.17 -0.04 1.64 1.18 2weuB1 LEU 402 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.87 2weuB1 LEU 402 HD23 -0.00 -0.03 -0.01 -0.04 0.89 0.81 2weuB1 HIS 403 H -0.05 0.35 -0.37 -0.55 8.41 7.80 2weuB1 HIS 403 HA -0.52 0.01 0.40 -0.75 4.63 3.77 2weuB1 HIS 403 HB2 -0.63 0.17 0.17 -0.04 3.26 2.94 2weuB1 HIS 403 HB3 -0.92 -0.06 -0.02 -0.04 3.20 2.15 2weuB1 HIS 403 HD2 -1.11 -0.01 -0.05 -0.04 6.97 5.75 2weuB1 HIS 403 HE1 -3.02 -0.08 -0.16 -0.04 7.75 4.44 2weuB1 TYR 404 H 0.07 0.31 -0.07 -0.55 8.29 8.05 2weuB1 TYR 404 HA 0.48 -0.01 0.44 -0.75 4.56 4.72 2weuB1 TYR 404 HB2 0.09 0.12 0.19 -0.04 3.06 3.42 2weuB1 TYR 404 HB3 0.12 0.04 0.06 -0.04 2.98 3.16 2weuB1 TYR 404 HD2 0.23 0.09 0.00 -0.04 7.15 7.43 2weuB1 TYR 404 HE2 0.29 -0.08 -0.07 -0.04 6.85 6.96 2weuB1 LYS 405 H 0.11 0.39 -0.17 -0.55 8.42 8.20 2weuB1 LYS 405 HA 0.13 0.18 0.43 -0.75 4.32 4.30 2weuB1 LYS 405 HB2 0.03 -0.08 0.04 -0.04 1.87 1.83 2weuB1 LYS 405 HB3 0.04 -0.03 -0.02 -0.04 1.79 1.74 2weuB1 LYS 405 HG2 0.09 0.05 -0.02 -0.04 1.46 1.54 2weuB1 LYS 405 HG3 0.05 -0.16 -0.08 -0.04 1.46 1.22 2weuB1 LYS 405 HD2 0.05 -0.08 0.01 -0.04 1.69 1.63 2weuB1 LYS 405 HD3 0.08 0.12 0.00 -0.04 1.68 1.84 2weuB1 LYS 405 HE2 0.05 -0.07 -0.07 -0.04 2.99 2.86 2weuB1 LYS 405 HE3 0.04 -0.17 -0.10 -0.04 2.99 2.71 2weuB1 GLY 406 H -0.02 0.36 -0.26 -0.55 8.43 7.97 2weuB1 GLY 406 HA2 -0.03 0.03 0.45 -0.51 4.01 3.95 2weuB1 GLY 406 HA3 -0.11 -0.08 0.21 -0.51 4.01 3.52 2weuB1 ALA 407 H 0.11 0.32 -0.21 -0.55 8.40 8.07 2weuB1 ALA 407 HA 0.10 -0.14 0.32 -0.75 4.34 3.87 2weuB1 ALA 407 HB3 0.32 0.05 0.13 -0.04 1.41 1.87 2weuB1 GLN 408 H 0.01 -0.00 0.26 -0.55 8.47 8.19 2weuB1 GLN 408 HA 0.03 0.25 0.64 -0.75 4.36 4.53 2weuB1 GLN 408 HB2 -0.01 -0.20 0.12 -0.04 2.15 2.03 2weuB1 GLN 408 HB3 0.00 -0.08 0.11 -0.04 2.02 2.01 2weuB1 GLN 408 HG2 -0.00 0.26 0.09 -0.04 2.40 2.70 2weuB1 GLN 408 HG3 -0.00 -0.09 0.13 -0.04 2.39 2.39 2weuB1 GLN 408 HE21 -0.00 -0.12 -0.13 -0.04 6.97 6.68 2weuB1 GLN 408 HE22 -0.01 0.55 -0.17 -0.04 7.69 8.02 2weuB1 ARG 409 H -0.15 0.31 0.18 -0.55 8.46 8.25 2weuB1 ARG 409 HA -0.08 -0.01 0.44 -0.75 4.34 3.94 2weuB1 ARG 409 HB2 -0.28 -0.21 0.08 -0.04 1.90 1.46 2weuB1 ARG 409 HB3 -0.28 0.17 0.03 -0.04 1.80 1.68 2weuB1 ARG 409 HG2 -0.87 0.21 0.14 -0.04 1.67 1.11 2weuB1 ARG 409 HG3 -1.12 -0.15 -0.09 -0.04 1.67 0.27 2weuB1 ARG 409 HD2 -0.65 0.25 0.05 -0.04 3.22 2.82 2weuB1 ARG 409 HD3 -1.83 -0.07 0.05 -0.04 3.22 1.33 2weuB1 GLU 410 H 0.01 0.08 0.15 -0.55 8.60 8.30 2weuB1 GLU 410 HA 0.21 0.15 0.53 -0.75 4.29 4.42 2weuB1 GLU 410 HB2 0.06 -0.02 0.05 -0.04 2.09 2.14 2weuB1 GLU 410 HB3 0.09 -0.07 0.17 -0.04 1.99 2.14 2weuB1 GLU 410 HG2 0.12 0.07 -0.06 -0.04 2.34 2.43 2weuB1 GLU 410 HG3 0.07 0.25 -0.39 -0.04 2.34 2.23 2weuB1 ASP 411 H 0.07 0.13 0.03 -0.55 8.40 8.09 2weuB1 ASP 411 HA 0.07 0.15 0.34 -0.75 4.63 4.43 2weuB1 ASP 411 HB2 0.04 0.01 0.09 -0.04 2.71 2.81 2weuB1 ASP 411 HB3 0.01 0.01 0.10 -0.04 2.70 2.78 2weuB1 THR 412 H 0.29 0.05 -0.09 -0.55 8.28 7.98 2weuB1 THR 412 HA 0.13 0.29 0.96 -0.75 4.39 5.01 2weuB1 THR 412 HB 0.15 0.01 0.21 -0.04 4.32 4.65 2weuB1 THR 412 HG23 0.18 -0.01 -0.07 -0.04 1.22 1.28 2weuB1 PRO 413 HA 0.13 0.12 0.52 -0.51 4.44 4.70 2weuB1 PRO 413 HB2 0.43 0.01 0.07 -0.04 2.28 2.76 2weuB1 PRO 413 HB3 0.27 0.06 0.09 -0.04 2.02 2.40 2weuB1 PRO 413 HG2 0.16 0.06 0.11 -0.04 2.03 2.32 2weuB1 PRO 413 HG3 0.13 0.07 0.09 -0.04 2.03 2.28 2weuB1 PRO 413 HD2 0.15 0.10 0.26 -0.04 3.68 4.14 2weuB1 PRO 413 HD3 0.12 0.20 0.23 -0.04 3.65 4.15 2weuB1 TYR 414 H -0.02 0.17 -0.10 -0.55 8.29 7.80 2weuB1 TYR 414 HA -1.74 0.06 0.44 -0.75 4.56 2.56 2weuB1 TYR 414 HB2 -0.65 -0.04 0.17 -0.04 3.06 2.50 2weuB1 TYR 414 HB3 -0.59 0.17 0.20 -0.04 2.98 2.72 2weuB1 TYR 414 HD2 -1.61 0.03 -0.14 -0.04 7.15 5.39 2weuB1 TYR 414 HE2 -0.85 -0.02 -0.10 -0.04 6.85 5.84 2weuB1 TRP 415 H 0.10 0.05 -0.23 -0.55 7.97 7.35 2weuB1 TRP 415 HA 0.01 0.12 0.35 -0.75 4.62 4.34 2weuB1 TRP 415 HB2 0.06 -0.28 -0.02 -0.04 3.23 2.95 2weuB1 TRP 415 HB3 0.07 0.45 -0.08 -0.04 3.23 3.63 2weuB1 TRP 415 HD1 0.05 -0.09 0.03 -0.04 7.22 7.17 2weuB1 TRP 415 HE1 -0.07 0.56 0.06 -0.04 10.20 10.72 2weuB1 TRP 415 HE3 0.17 0.16 0.04 -0.04 7.59 7.92 2weuB1 TRP 415 HZ2 -0.24 0.08 0.09 -0.04 7.44 7.33 2weuB1 TRP 415 HZ3 0.48 0.08 0.03 -0.04 7.13 7.68 2weuB1 TRP 415 HH2 -0.21 -0.08 -0.04 -0.04 7.19 6.82 2weuB1 LYS 416 H 0.12 0.42 -0.16 -0.55 8.42 8.25 2weuB1 LYS 416 HA 0.10 0.12 0.55 -0.75 4.32 4.34 2weuB1 LYS 416 HB2 0.08 -0.02 0.14 -0.04 1.87 2.04 2weuB1 LYS 416 HB3 0.07 -0.04 0.01 -0.04 1.79 1.79 2weuB1 LYS 416 HG2 0.09 0.01 0.05 -0.04 1.46 1.57 2weuB1 LYS 416 HG3 0.12 0.10 -0.06 -0.04 1.46 1.59 2weuB1 LYS 416 HD2 0.09 -0.10 -0.16 -0.04 1.69 1.47 2weuB1 LYS 416 HD3 0.07 -0.06 -0.03 -0.04 1.68 1.62 2weuB1 LYS 416 HE2 0.06 -0.09 -0.03 -0.04 2.99 2.88 2weuB1 LYS 416 HE3 0.07 0.06 0.02 -0.04 2.99 3.10 2weuB1 ALA 417 H -0.09 0.54 -0.15 -0.55 8.40 8.16 2weuB1 ALA 417 HA 0.01 -0.00 0.42 -0.75 4.34 4.01 2weuB1 ALA 417 HB3 -0.04 -0.00 0.10 -0.04 1.41 1.42 2weuB1 ALA 418 H -0.25 0.41 -0.22 -0.55 8.40 7.79 2weuB1 ALA 418 HA -0.18 -0.04 0.43 -0.75 4.34 3.79 2weuB1 ALA 418 HB3 -0.08 0.04 0.08 -0.04 1.41 1.41 2weuB1 LYS 419 H 0.06 0.30 -0.27 -0.55 8.42 7.96 2weuB1 LYS 419 HA 0.09 0.12 0.44 -0.75 4.32 4.21 2weuB1 LYS 419 HB2 0.06 0.10 0.17 -0.04 1.87 2.16 2weuB1 LYS 419 HB3 0.06 -0.09 0.03 -0.04 1.79 1.75 2weuB1 LYS 419 HG2 0.15 0.17 0.14 -0.04 1.46 1.88 2weuB1 LYS 419 HG3 0.10 -0.13 0.08 -0.04 1.46 1.47 2weuB1 LYS 419 HD2 0.07 -0.13 0.03 -0.04 1.69 1.61 2weuB1 LYS 419 HD3 0.10 0.06 0.06 -0.04 1.68 1.85 2weuB1 LYS 419 HE2 0.15 0.15 -0.07 -0.04 2.99 3.19 2weuB1 LYS 419 HE3 0.09 -0.12 -0.11 -0.04 2.99 2.80 2weuB1 THR 420 H 0.02 0.21 -0.26 -0.55 8.28 7.70 2weuB1 THR 420 HA 0.03 0.17 0.66 -0.75 4.39 4.48 2weuB1 THR 420 HB 0.02 -0.10 0.09 -0.04 4.32 4.30 2weuB1 THR 420 HG23 0.03 -0.00 -0.06 -0.04 1.22 1.14 2weuB1 ARG 421 H -0.01 0.32 -0.15 -0.55 8.46 8.07 2weuB1 ARG 421 HA 0.00 -0.14 0.47 -0.75 4.34 3.92 2weuB1 ARG 421 HB2 -0.05 0.03 0.13 -0.04 1.90 1.97 2weuB1 ARG 421 HB3 -0.03 0.10 0.10 -0.04 1.80 1.93 2weuB1 ARG 421 HG2 -0.01 0.28 0.12 -0.04 1.67 2.01 2weuB1 ARG 421 HG3 -0.01 -0.18 0.17 -0.04 1.67 1.62 2weuB1 ARG 421 HD2 -0.10 0.05 -0.04 -0.04 3.22 3.09 2weuB1 ARG 421 HD3 -0.04 -0.03 -0.22 -0.04 3.22 2.89 2weuB1 ALA 422 H 0.01 0.00 0.20 -0.55 8.40 8.06 2weuB1 ALA 422 HA 0.02 0.04 0.52 -0.75 4.34 4.16 2weuB1 ALA 422 HB3 0.01 -0.00 0.05 -0.04 1.41 1.43 2weuB1 MET 423 H 0.02 0.14 0.15 -0.55 8.47 8.23 2weuB1 MET 423 HA 0.01 0.14 0.71 -0.75 4.52 4.63 2weuB1 MET 423 HB2 0.03 -0.07 0.06 -0.04 2.15 2.12 2weuB1 MET 423 HB3 0.03 0.25 -0.22 -0.04 2.03 2.04 2weuB1 MET 423 HG2 0.02 -0.03 -0.01 -0.04 2.63 2.56 2weuB1 MET 423 HG3 0.03 -0.02 -0.15 -0.04 2.56 2.38 2weuB1 MET 423 HE3 0.04 -0.02 -0.14 -0.04 2.10 1.95 2weuB1 PRO 424 HA -0.00 0.06 0.43 -0.51 4.44 4.41 2weuB1 PRO 424 HB2 0.03 -0.07 0.01 -0.04 2.28 2.21 2weuB1 PRO 424 HB3 -0.02 0.00 0.11 -0.04 2.02 2.07 2weuB1 PRO 424 HG2 -0.03 0.05 0.00 -0.04 2.03 2.00 2weuB1 PRO 424 HG3 -0.09 0.04 0.01 -0.04 2.03 1.95 2weuB1 PRO 424 HD2 0.01 0.15 0.18 -0.04 3.68 3.98 2weuB1 PRO 424 HD3 -0.01 0.21 0.15 -0.04 3.65 3.95 2weuB1 ASP 425 H 0.02 0.13 0.18 -0.55 8.40 8.19 2weuB1 ASP 425 HA 0.03 0.16 0.38 -0.75 4.63 4.44 2weuB1 ASP 425 HB2 0.04 -0.05 0.19 -0.04 2.71 2.85 2weuB1 ASP 425 HB3 0.03 0.04 0.01 -0.04 2.70 2.74 2weuB1 GLY 426 H 0.06 0.08 -0.08 -0.55 8.43 7.94 2weuB1 GLY 426 HA2 0.04 0.09 0.27 -0.51 4.01 3.89 2weuB1 GLY 426 HA3 0.07 0.05 0.27 -0.51 4.01 3.90 2weuB1 LEU 427 H 0.06 0.34 -0.64 -0.55 8.37 7.59 2weuB1 LEU 427 HA 0.11 0.04 0.20 -0.75 4.35 3.94 2weuB1 LEU 427 HB2 0.08 -0.11 -0.01 -0.04 1.64 1.56 2weuB1 LEU 427 HB3 0.06 0.18 -0.04 -0.04 1.64 1.79 2weuB1 LEU 427 HG 0.08 0.04 -0.02 -0.04 1.64 1.69 2weuB1 LEU 427 HD13 0.22 -0.03 -0.03 -0.04 0.93 1.04 2weuB1 LEU 427 HD23 0.05 0.02 -0.05 -0.04 0.89 0.86 2weuB1 ALA 428 H 0.03 0.31 -0.20 -0.55 8.40 8.00 2weuB1 ALA 428 HA 0.02 0.12 0.48 -0.75 4.34 4.21 2weuB1 ALA 428 HB3 0.02 0.03 0.06 -0.04 1.41 1.47 2weuB1 ARG 429 H 0.01 0.20 -0.06 -0.55 8.46 8.06 2weuB1 ARG 429 HA -0.00 0.06 0.54 -0.75 4.34 4.18 2weuB1 ARG 429 HB2 -0.00 -0.01 0.12 -0.04 1.90 1.96 2weuB1 ARG 429 HB3 -0.01 0.13 0.12 -0.04 1.80 1.99 2weuB1 ARG 429 HG2 -0.03 0.02 -0.01 -0.04 1.67 1.61 2weuB1 ARG 429 HG3 -0.03 0.01 -0.21 -0.04 1.67 1.40 2weuB1 ARG 429 HD2 -0.01 -0.03 0.07 -0.04 3.22 3.21 2weuB1 ARG 429 HD3 -0.01 -0.00 0.03 -0.04 3.22 3.20 2weuB1 LYS 430 H 0.02 0.29 -0.27 -0.55 8.42 7.91 2weuB1 LYS 430 HA -0.03 0.03 0.34 -0.75 4.32 3.91 2weuB1 LYS 430 HB2 0.10 0.11 0.08 -0.04 1.87 2.12 2weuB1 LYS 430 HB3 0.08 -0.05 0.02 -0.04 1.79 1.80 2weuB1 LYS 430 HG2 -0.07 0.13 0.04 -0.04 1.46 1.52 2weuB1 LYS 430 HG3 0.02 0.20 0.06 -0.04 1.46 1.69 2weuB1 LYS 430 HD2 0.21 -0.05 -0.10 -0.04 1.69 1.71 2weuB1 LYS 430 HD3 -0.15 -0.08 -0.00 -0.04 1.68 1.41 2weuB1 LYS 430 HE2 -0.21 -0.19 -0.16 -0.04 2.99 2.39 2weuB1 LYS 430 HE3 -0.20 0.30 -0.20 -0.04 2.99 2.84 2weuB1 LEU 431 H 0.03 0.48 -0.14 -0.55 8.37 8.19 2weuB1 LEU 431 HA 0.01 0.05 0.46 -0.75 4.35 4.11 2weuB1 LEU 431 HB2 0.02 0.04 0.16 -0.04 1.64 1.81 2weuB1 LEU 431 HB3 0.01 0.02 -0.03 -0.04 1.64 1.60 2weuB1 LEU 431 HG 0.04 0.01 0.02 -0.04 1.64 1.68 2weuB1 LEU 431 HD13 0.03 -0.01 -0.08 -0.04 0.93 0.83 2weuB1 LEU 431 HD23 0.01 0.00 -0.05 -0.04 0.89 0.82 2weuB1 GLU 432 H -0.00 0.58 -0.11 -0.55 8.60 8.51 2weuB1 GLU 432 HA -0.01 0.03 0.43 -0.75 4.29 3.99 2weuB1 GLU 432 HB2 -0.00 0.06 0.14 -0.04 2.09 2.25 2weuB1 GLU 432 HB3 -0.01 0.08 0.20 -0.04 1.99 2.21 2weuB1 GLU 432 HG2 -0.00 -0.01 -0.13 -0.04 2.34 2.15 2weuB1 GLU 432 HG3 -0.00 -0.01 0.02 -0.04 2.34 2.31 2weuB1 LEU 433 H -0.05 0.71 -0.10 -0.55 8.37 8.39 2weuB1 LEU 433 HA -0.14 -0.04 0.32 -0.75 4.35 3.74 2weuB1 LEU 433 HB2 -0.12 0.11 0.14 -0.04 1.64 1.72 2weuB1 LEU 433 HB3 -0.34 -0.04 -0.05 -0.04 1.64 1.16 2weuB1 LEU 433 HG -0.05 0.10 0.03 -0.04 1.64 1.68 2weuB1 LEU 433 HD13 -0.07 -0.03 -0.06 -0.04 0.93 0.74 2weuB1 LEU 433 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.83 2weuB1 SER 434 H -0.08 0.40 -0.40 -0.55 8.46 7.83 2weuB1 SER 434 HA -0.13 0.21 0.18 -0.75 4.49 4.00 2weuB1 SER 434 HB2 -0.03 0.10 0.07 -0.04 3.95 4.05 2weuB1 SER 434 HB3 -0.05 -0.01 -0.05 -0.04 3.93 3.79 2weuB1 ALA 435 H -0.05 0.37 -0.36 -0.55 8.40 7.81 2weuB1 ALA 435 HA -0.02 0.17 0.55 -0.75 4.34 4.28 2weuB1 ALA 435 HB3 -0.01 0.02 0.09 -0.04 1.41 1.46 2weuB1 SER 436 H -0.06 0.43 -0.23 -0.55 8.46 8.06 2weuB1 SER 436 HA 0.04 0.04 0.75 -0.75 4.49 4.56 2weuB1 SER 436 HB2 0.06 -0.06 0.06 -0.04 3.95 3.97 2weuB1 SER 436 HB3 0.04 0.17 0.21 -0.04 3.93 4.31 2weuB1 HIS 437 H -0.21 0.80 0.25 -0.55 8.41 8.70 2weuB1 HIS 437 HA -0.01 0.10 0.56 -0.75 4.63 4.53 2weuB1 HIS 437 HB2 -0.00 -0.15 0.11 -0.04 3.26 3.18 2weuB1 HIS 437 HB3 -0.01 0.12 -0.20 -0.04 3.20 3.06 2weuB1 HIS 437 HD2 -0.01 0.13 -0.16 -0.04 6.97 6.88 2weuB1 HIS 437 HE1 -0.02 -0.03 -0.03 -0.04 7.75 7.63 2weuB1 LEU 438 H 0.11 0.03 0.11 -0.55 8.37 8.07 2weuB1 LEU 438 HA -0.03 0.14 0.43 -0.75 4.35 4.14 2weuB1 LEU 438 HB2 0.06 -0.10 0.08 -0.04 1.64 1.65 2weuB1 LEU 438 HB3 0.02 0.05 0.07 -0.04 1.64 1.73 2weuB1 LEU 438 HG 0.04 0.02 0.05 -0.04 1.64 1.71 2weuB1 LEU 438 HD13 0.05 -0.03 -0.10 -0.04 0.93 0.81 2weuB1 LEU 438 HD23 -0.04 0.05 -0.02 -0.04 0.89 0.84 2weuB1 LEU 439 H -0.03 0.14 0.13 -0.55 8.37 8.06 2weuB1 LEU 439 HA -0.07 0.09 0.50 -0.75 4.35 4.11 2weuB1 LEU 439 HB2 0.02 -0.07 -0.02 -0.04 1.64 1.53 2weuB1 LEU 439 HB3 -0.11 -0.04 -0.06 -0.04 1.64 1.38 2weuB1 LEU 439 HG -0.03 0.08 0.03 -0.04 1.64 1.68 2weuB1 LEU 439 HD13 0.13 -0.00 -0.07 -0.04 0.93 0.95 2weuB1 LEU 439 HD23 -0.10 0.05 -0.06 -0.04 0.89 0.75 2weuB1 ASP 440 H -0.06 0.13 0.14 -0.55 8.40 8.06 2weuB1 ASP 440 HA -0.01 0.13 0.46 -0.75 4.63 4.45 2weuB1 ASP 440 HB2 -0.01 -0.13 0.21 -0.04 2.71 2.74 2weuB1 ASP 440 HB3 0.01 0.21 -0.11 -0.04 2.70 2.77 2weuB1 GLU 441 H -0.03 0.20 0.16 -0.55 8.60 8.38 2weuB1 GLU 441 HA -0.08 0.03 0.33 -0.75 4.29 3.82 2weuB1 GLU 441 HB2 -0.04 0.00 0.15 -0.04 2.09 2.17 2weuB1 GLU 441 HB3 -0.04 0.12 0.05 -0.04 1.99 2.08 2weuB1 GLU 441 HG2 0.00 0.09 0.07 -0.04 2.34 2.46 2weuB1 GLU 441 HG3 -0.00 -0.10 0.11 -0.04 2.34 2.30 2weuB1 GLN 442 H -0.07 -0.02 -0.33 -0.55 8.47 7.51 2weuB1 GLN 442 HA -0.11 0.21 0.45 -0.75 4.36 4.15 2weuB1 GLN 442 HB2 -0.06 -0.03 0.01 -0.04 2.15 2.04 2weuB1 GLN 442 HB3 -0.07 0.06 0.08 -0.04 2.02 2.06 2weuB1 GLN 442 HG2 -0.05 -0.12 -0.01 -0.04 2.40 2.17 2weuB1 GLN 442 HG3 -0.05 0.04 -0.00 -0.04 2.39 2.33 2weuB1 GLN 442 HE21 -0.06 0.07 -0.10 -0.04 6.97 6.84 2weuB1 GLN 442 HE22 -0.05 -0.13 -0.13 -0.04 7.69 7.34 2weuB1 THR 443 H -0.13 0.23 -0.21 -0.55 8.28 7.62 2weuB1 THR 443 HA -0.14 0.30 1.00 -0.75 4.39 4.80 2weuB1 THR 443 HB -0.10 0.04 0.07 -0.04 4.32 4.29 2weuB1 THR 443 HG23 -0.03 -0.00 -0.17 -0.04 1.22 0.97 2weuB1 ILE 444 H -0.29 0.29 -0.01 -0.55 8.25 7.69 2weuB1 ILE 444 HA -0.78 0.10 0.66 -0.75 4.18 3.40 2weuB1 ILE 444 HB -1.85 -0.07 0.05 -0.04 1.89 -0.02 2weuB1 ILE 444 HG12 -0.30 0.02 -0.11 -0.04 1.49 1.06 2weuB1 ILE 444 HG13 -0.34 0.25 -0.36 -0.04 1.21 0.72 2weuB1 ILE 444 HG23 -0.52 -0.01 -0.09 -0.04 0.93 0.27 2weuB1 ILE 444 HD13 -0.23 -0.04 -0.21 -0.04 0.88 0.36 2weuB1 TYR 445 H -1.14 0.04 0.04 -0.55 8.29 6.68 2weuB1 TYR 445 HA -0.25 0.09 0.41 -0.75 4.56 4.05 2weuB1 TYR 445 HB2 -0.18 -0.01 0.13 -0.04 3.06 2.96 2weuB1 TYR 445 HB3 -0.59 -0.00 0.10 -0.04 2.98 2.45 2weuB1 TYR 445 HD2 -0.02 0.10 -0.09 -0.04 7.15 7.09 2weuB1 TYR 445 HE2 0.10 0.01 -0.10 -0.04 6.85 6.82 2weuB1 PRO 446 HA -0.27 0.15 0.22 -0.51 4.44 4.03 2weuB1 PRO 446 HB2 -0.66 -0.03 0.03 -0.04 2.28 1.57 2weuB1 PRO 446 HB3 -0.36 0.12 0.07 -0.04 2.02 1.80 2weuB1 PRO 446 HG2 -0.77 -0.03 0.01 -0.04 2.03 1.20 2weuB1 PRO 446 HG3 -0.40 0.03 0.05 -0.04 2.03 1.68 2weuB1 PRO 446 HD2 -1.23 -0.01 0.16 -0.04 3.68 2.55 2weuB1 PRO 446 HD3 -0.43 0.20 0.20 -0.04 3.65 3.57 2weuB1 TYR 447 H -0.36 0.06 -0.21 -0.55 8.29 7.23 2weuB1 TYR 447 HA 0.02 0.20 0.88 -0.75 4.56 4.91 2weuB1 TYR 447 HB2 -0.18 -0.01 -0.04 -0.04 3.06 2.79 2weuB1 TYR 447 HB3 0.02 -0.01 0.05 -0.04 2.98 3.00 2weuB1 TYR 447 HD2 -0.42 -0.02 -0.01 -0.04 7.15 6.65 2weuB1 TYR 447 HE2 -0.13 0.00 -0.03 -0.04 6.85 6.65 2weuB1 TYR 448 H 0.45 0.12 0.09 -0.55 8.29 8.39 2weuB1 TYR 448 HA 0.16 0.02 0.29 -0.75 4.56 4.27 2weuB1 TYR 448 HB2 0.14 0.06 0.10 -0.04 3.06 3.32 2weuB1 TYR 448 HB3 0.19 0.03 0.11 -0.04 2.98 3.27 2weuB1 TYR 448 HD2 -0.11 0.07 -0.08 -0.04 7.15 6.99 2weuB1 TYR 448 HE2 -0.16 0.03 -0.09 -0.04 6.85 6.59 2weuB1 HIS 449 H -0.38 0.07 0.21 -0.55 8.41 7.77 2weuB1 HIS 449 HA 0.11 0.14 0.56 -0.75 4.63 4.69 2weuB1 HIS 449 HB2 0.21 -0.01 0.19 -0.04 3.26 3.61 2weuB1 HIS 449 HB3 0.19 0.16 -0.09 -0.04 3.20 3.42 2weuB1 HIS 449 HD2 0.37 -0.03 -0.23 -0.04 6.97 7.04 2weuB1 HIS 449 HE1 0.08 0.15 -0.01 -0.04 7.75 7.93 2weuB1 GLY 450 H -1.24 0.07 0.07 -0.55 8.43 6.78 2weuB1 GLY 450 HA2 -0.82 -0.00 0.28 -0.51 4.01 2.96 2weuB1 GLY 450 HA3 -1.05 0.13 0.42 -0.51 4.01 2.99 2weuB1 PHE 451 H -0.77 0.14 -0.35 -0.55 8.34 6.80 2weuB1 PHE 451 HA -0.36 0.13 0.84 -0.75 4.62 4.48 2weuB1 PHE 451 HB2 -0.26 0.02 -0.06 -0.04 3.15 2.80 2weuB1 PHE 451 HB3 -0.43 -0.00 -0.02 -0.04 3.06 2.57 2weuB1 PHE 451 HD2 -0.12 0.01 -0.07 -0.04 7.28 7.06 2weuB1 PHE 451 HE2 0.08 -0.02 -0.06 -0.04 7.38 7.35 2weuB1 PHE 451 HZ 0.19 0.15 -0.05 -0.04 7.32 7.57 2weuB1 GLU 452 H -0.13 0.11 0.10 -0.55 8.60 8.14 2weuB1 GLU 452 HA -0.01 0.31 0.79 -0.75 4.29 4.62 2weuB1 GLU 452 HB2 0.02 -0.07 0.01 -0.04 2.09 2.01 2weuB1 GLU 452 HB3 0.10 -0.10 0.15 -0.04 1.99 2.09 2weuB1 GLU 452 HG2 0.06 0.10 -0.04 -0.04 2.34 2.42 2weuB1 GLU 452 HG3 0.00 -0.02 -0.14 -0.04 2.34 2.14 2weuB1 THR 453 H 0.04 0.21 0.10 -0.55 8.28 8.08 2weuB1 THR 453 HA -0.01 0.12 0.20 -0.75 4.39 3.95 2weuB1 THR 453 HB 0.10 -0.02 0.11 -0.04 4.32 4.47 2weuB1 THR 453 HG23 0.05 0.01 -0.19 -0.04 1.22 1.06 2weuB1 TYR 454 H 0.29 0.10 -0.15 -0.55 8.29 7.98 2weuB1 TYR 454 HA 0.16 0.05 0.35 -0.75 4.56 4.36 2weuB1 TYR 454 HB2 0.27 0.06 0.16 -0.04 3.06 3.50 2weuB1 TYR 454 HB3 0.16 -0.07 0.18 -0.04 2.98 3.21 2weuB1 TYR 454 HD2 0.16 -0.05 -0.07 -0.04 7.15 7.16 2weuB1 TYR 454 HE2 0.03 0.17 0.00 -0.04 6.85 7.01 2weuB1 SER 455 H -0.36 0.21 -0.31 -0.55 8.46 7.45 2weuB1 SER 455 HA -0.17 0.10 0.47 -0.75 4.49 4.13 2weuB1 SER 455 HB2 -0.17 0.12 0.09 -0.04 3.95 3.95 2weuB1 SER 455 HB3 -0.29 0.05 -0.03 -0.04 3.93 3.62 2weuB1 TRP 456 H 0.25 0.28 -0.13 -0.55 7.97 7.82 2weuB1 TRP 456 HA 0.04 0.09 0.48 -0.75 4.62 4.47 2weuB1 TRP 456 HB2 -0.08 0.06 0.11 -0.04 3.23 3.28 2weuB1 TRP 456 HB3 -0.05 0.03 -0.03 -0.04 3.23 3.14 2weuB1 TRP 456 HD1 -0.28 0.11 -0.20 -0.04 7.22 6.81 2weuB1 TRP 456 HE1 0.34 0.03 -0.14 -0.04 10.20 10.39 2weuB1 TRP 456 HE3 0.01 0.05 -0.03 -0.04 7.59 7.58 2weuB1 TRP 456 HZ2 -0.27 0.09 0.02 -0.04 7.44 7.23 2weuB1 TRP 456 HZ3 0.03 0.07 -0.08 -0.04 7.13 7.11 2weuB1 TRP 456 HH2 -0.01 -0.01 -0.10 -0.04 7.19 7.03 2weuB1 ILE 457 H 0.15 0.53 -0.02 -0.55 8.25 8.36 2weuB1 ILE 457 HA -0.02 0.08 0.45 -0.75 4.18 3.93 2weuB1 ILE 457 HB 0.12 0.00 0.11 -0.04 1.89 2.08 2weuB1 ILE 457 HG12 0.02 0.01 0.06 -0.04 1.49 1.54 2weuB1 ILE 457 HG13 0.08 0.04 -0.00 -0.04 1.21 1.28 2weuB1 ILE 457 HG23 -0.15 -0.02 -0.13 -0.04 0.93 0.59 2weuB1 ILE 457 HD13 0.09 -0.01 -0.03 -0.04 0.88 0.89 2weuB1 THR 458 H 0.04 0.54 -0.21 -0.55 8.28 8.10 2weuB1 THR 458 HA -0.11 -0.04 0.31 -0.75 4.39 3.80 2weuB1 THR 458 HB -0.00 0.07 0.22 -0.04 4.32 4.57 2weuB1 THR 458 HG23 0.34 -0.03 -0.00 -0.04 1.22 1.49 2weuB1 MET 459 H -0.25 0.43 -0.19 -0.55 8.47 7.90 2weuB1 MET 459 HA -0.46 0.00 0.39 -0.75 4.52 3.70 2weuB1 MET 459 HB2 -0.49 0.08 0.14 -0.04 2.15 1.83 2weuB1 MET 459 HB3 -0.97 0.01 -0.01 -0.04 2.03 1.02 2weuB1 MET 459 HG2 -0.59 0.18 0.09 -0.04 2.63 2.27 2weuB1 MET 459 HG3 -1.22 -0.03 -0.02 -0.04 2.56 1.25 2weuB1 MET 459 HE3 -1.87 0.01 -0.03 -0.04 2.10 0.17 2weuB1 ASN 460 H -0.23 0.50 -0.09 -0.55 8.53 8.16 2weuB1 ASN 460 HA -0.23 0.01 0.46 -0.75 4.76 4.25 2weuB1 ASN 460 HB2 -0.13 -0.01 0.24 -0.04 2.88 2.94 2weuB1 ASN 460 HB3 -0.13 0.32 0.07 -0.04 2.79 3.01 2weuB1 ASN 460 HD21 0.06 -0.05 -0.04 -0.04 7.03 6.96 2weuB1 ASN 460 HD22 -0.00 -0.09 0.00 -0.04 7.74 7.61 2weuB1 LEU 461 H -0.36 0.63 -0.01 -0.55 8.37 8.08 2weuB1 LEU 461 HA -0.24 0.12 0.27 -0.75 4.35 3.75 2weuB1 LEU 461 HB2 -0.93 -0.02 0.09 -0.04 1.64 0.74 2weuB1 LEU 461 HB3 -0.67 -0.08 -0.02 -0.04 1.64 0.82 2weuB1 LEU 461 HG -0.38 0.06 0.06 -0.04 1.64 1.34 2weuB1 LEU 461 HD13 -0.74 -0.05 -0.04 -0.04 0.93 0.06 2weuB1 LEU 461 HD23 -0.06 0.04 -0.03 -0.04 0.89 0.80 2weuB1 GLY 462 H -0.65 0.65 -0.12 -0.55 8.43 7.76 2weuB1 GLY 462 HA2 -0.89 -0.12 0.39 -0.51 4.01 2.88 2weuB1 GLY 462 HA3 -2.45 -0.01 0.28 -0.51 4.01 1.33 2weuB1 LEU 463 H -0.49 0.55 -0.18 -0.55 8.37 7.71 2weuB1 LEU 463 HA -0.05 -0.09 0.36 -0.75 4.35 3.82 2weuB1 LEU 463 HB2 -0.25 0.08 0.02 -0.04 1.64 1.45 2weuB1 LEU 463 HB3 -0.11 0.07 -0.46 -0.04 1.64 1.10 2weuB1 LEU 463 HG -0.29 -0.06 -0.01 -0.04 1.64 1.24 2weuB1 LEU 463 HD13 -0.58 0.01 -0.02 -0.04 0.93 0.30 2weuB1 LEU 463 HD23 -0.20 -0.03 -0.10 -0.04 0.89 0.51 2weuB1 GLY 464 H -0.20 0.53 -0.03 -0.55 8.43 8.18 2weuB1 GLY 464 HA2 -0.08 0.01 0.15 -0.51 4.01 3.58 2weuB1 GLY 464 HA3 -0.05 0.14 0.85 -0.51 4.01 4.44 2weuB1 ILE 465 H -0.12 0.25 0.13 -0.55 8.25 7.96 2weuB1 ILE 465 HA -0.04 0.15 0.76 -0.75 4.18 4.29 2weuB1 ILE 465 HB -0.09 -0.16 0.18 -0.04 1.89 1.78 2weuB1 ILE 465 HG12 -0.03 0.10 -0.02 -0.04 1.49 1.49 2weuB1 ILE 465 HG13 -0.08 0.01 0.02 -0.04 1.21 1.12 2weuB1 ILE 465 HG23 -0.04 0.01 -0.16 -0.04 0.93 0.70 2weuB1 ILE 465 HD13 -0.05 -0.02 -0.09 -0.04 0.88 0.68 2weuB1 VAL 466 H -0.03 0.32 -0.03 -0.55 8.24 7.95 2weuB1 VAL 466 HA -0.03 0.04 0.60 -0.75 4.13 3.99 2weuB1 VAL 466 HB -0.01 0.03 -0.03 -0.04 2.12 2.07 2weuB1 VAL 466 HG13 0.03 0.05 -0.09 -0.04 0.97 0.92 2weuB1 VAL 466 HG23 0.00 -0.03 -0.24 -0.04 0.95 0.64 2weuB1 PRO 467 HA -0.01 0.20 0.27 -0.51 4.44 4.39 2weuB1 PRO 467 HB2 0.01 0.09 -0.12 -0.04 2.28 2.23 2weuB1 PRO 467 HB3 0.02 0.13 -0.48 -0.04 2.02 1.65 2weuB1 PRO 467 HG2 0.02 -0.18 -0.06 -0.04 2.03 1.77 2weuB1 PRO 467 HG3 -0.01 0.11 -0.30 -0.04 2.03 1.78 2weuB1 PRO 467 HD2 0.02 0.03 0.08 -0.04 3.68 3.77 2weuB1 PRO 467 HD3 -0.02 0.10 0.12 -0.04 3.65 3.81 2weuB1 GLU 468 H -0.00 0.54 0.28 -0.55 8.60 8.87 2weuB1 GLU 468 HA -0.01 0.05 0.36 -0.75 4.29 3.93 2weuB1 GLU 468 HB2 -0.00 0.13 0.24 -0.04 2.09 2.42 2weuB1 GLU 468 HB3 -0.00 -0.07 0.12 -0.04 1.99 1.99 2weuB1 GLU 468 HG2 -0.01 -0.08 0.04 -0.04 2.34 2.25 2weuB1 GLU 468 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.31 2weuB1 ARG 469 H -0.00 0.20 -0.10 -0.55 8.46 8.00 2weuB1 ARG 469 HA -0.03 0.16 0.62 -0.75 4.34 4.34 2weuB1 ARG 469 HB2 -0.01 -0.07 -0.01 -0.04 1.90 1.76 2weuB1 ARG 469 HB3 -0.03 0.07 0.05 -0.04 1.80 1.85 2weuB1 ARG 469 HG2 -0.03 0.02 0.06 -0.04 1.67 1.68 2weuB1 ARG 469 HG3 -0.02 0.05 -0.34 -0.04 1.67 1.32 2weuB1 ARG 469 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.14 2weuB1 ARG 469 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.11 2weuB1 PRO 470 HA -0.03 0.04 0.52 -0.51 4.44 4.46 2weuB1 PRO 470 HB2 -0.10 -0.01 -0.09 -0.04 2.28 2.04 2weuB1 PRO 470 HB3 -0.06 0.05 -0.25 -0.04 2.02 1.72 2weuB1 PRO 470 HG2 -0.06 -0.03 -0.08 -0.04 2.03 1.82 2weuB1 PRO 470 HG3 -0.06 0.12 0.01 -0.04 2.03 2.06 2weuB1 PRO 470 HD2 -0.05 0.05 0.17 -0.04 3.68 3.81 2weuB1 PRO 470 HD3 -0.06 0.23 0.11 -0.04 3.65 3.89 2weuB1 ARG 471 H -0.08 0.06 0.15 -0.55 8.46 8.03 2weuB1 ARG 471 HA -0.04 0.19 0.48 -0.75 4.34 4.22 2weuB1 ARG 471 HB2 -0.08 0.00 0.20 -0.04 1.90 1.98 2weuB1 ARG 471 HB3 -0.21 -0.13 0.07 -0.04 1.80 1.49 2weuB1 ARG 471 HG2 0.01 -0.06 0.04 -0.04 1.67 1.62 2weuB1 ARG 471 HG3 -0.01 0.11 0.10 -0.04 1.67 1.83 2weuB1 ARG 471 HD2 0.22 -0.05 0.04 -0.04 3.22 3.39 2weuB1 ARG 471 HD3 0.24 0.01 0.02 -0.04 3.22 3.44 2weuB1 PRO 472 HA -0.04 0.14 0.23 -0.51 4.44 4.26 2weuB1 PRO 472 HB2 0.02 -0.02 0.03 -0.04 2.28 2.26 2weuB1 PRO 472 HB3 0.02 0.04 0.09 -0.04 2.02 2.13 2weuB1 PRO 472 HG2 -0.01 0.01 0.08 -0.04 2.03 2.07 2weuB1 PRO 472 HG3 -0.01 0.13 0.09 -0.04 2.03 2.19 2weuB1 PRO 472 HD2 -0.03 0.01 0.21 -0.04 3.68 3.83 2weuB1 PRO 472 HD3 -0.03 0.29 0.25 -0.04 3.65 4.12 2weuB1 ALA 473 H -0.04 0.09 -0.28 -0.55 8.40 7.62 2weuB1 ALA 473 HA 0.05 0.07 0.32 -0.75 4.34 4.04 2weuB1 ALA 473 HB3 -0.02 0.01 0.00 -0.04 1.41 1.36 2weuB1 LEU 474 H -0.29 0.40 -0.35 -0.55 8.37 7.59 2weuB1 LEU 474 HA -0.36 0.00 0.27 -0.75 4.35 3.51 2weuB1 LEU 474 HB2 -0.30 0.16 0.02 -0.04 1.64 1.48 2weuB1 LEU 474 HB3 -0.41 0.00 0.01 -0.04 1.64 1.20 2weuB1 LEU 474 HG -0.78 -0.04 -0.00 -0.04 1.64 0.78 2weuB1 LEU 474 HD13 -0.65 -0.04 -0.12 -0.04 0.93 0.09 2weuB1 LEU 474 HD23 -2.15 -0.02 -0.10 -0.04 0.89 -1.42 2weuB1 LEU 475 H -0.08 0.32 -0.26 -0.55 8.37 7.80 2weuB1 LEU 475 HA -0.05 0.09 0.53 -0.75 4.35 4.17 2weuB1 LEU 475 HB2 -0.16 0.09 0.04 -0.04 1.64 1.57 2weuB1 LEU 475 HB3 -0.15 -0.04 0.10 -0.04 1.64 1.51 2weuB1 LEU 475 HG -0.07 0.03 0.02 -0.04 1.64 1.57 2weuB1 LEU 475 HD13 -0.07 -0.01 0.02 -0.04 0.93 0.83 2weuB1 LEU 475 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.73 2weuB1 HIS 476 H 0.10 0.46 -0.37 -0.55 8.41 8.04 2weuB1 HIS 476 HA 0.00 0.13 0.81 -0.75 4.63 4.82 2weuB1 HIS 476 HB2 -0.01 0.14 0.12 -0.04 3.26 3.47 2weuB1 HIS 476 HB3 0.01 -0.09 0.16 -0.04 3.20 3.23 2weuB1 HIS 476 HD2 -0.04 0.15 -0.05 -0.04 6.97 6.99 2weuB1 HIS 476 HE1 -0.01 -0.03 -0.02 -0.04 7.75 7.64 2weuB1 MET 477 H 0.07 0.48 -0.31 -0.55 8.47 8.17 2weuB1 MET 477 HA 0.12 0.11 0.83 -0.75 4.52 4.82 2weuB1 MET 477 HB2 0.18 0.06 0.01 -0.04 2.15 2.36 2weuB1 MET 477 HB3 0.28 -0.05 -0.01 -0.04 2.03 2.22 2weuB1 MET 477 HG2 0.12 -0.02 -0.11 -0.04 2.63 2.59 2weuB1 MET 477 HG3 0.06 0.13 -0.23 -0.04 2.56 2.48 2weuB1 MET 477 HE3 0.39 0.04 0.01 -0.04 2.10 2.50 2weuB1 ASP 478 H 0.11 0.09 0.16 -0.55 8.40 8.21 2weuB1 ASP 478 HA 0.05 0.16 0.52 -0.75 4.63 4.60 2weuB1 ASP 478 HB2 0.04 0.07 0.15 -0.04 2.71 2.92 2weuB1 ASP 478 HB3 0.04 -0.03 0.21 -0.04 2.70 2.89 2weuB1 PRO 479 HA -0.23 0.10 0.55 -0.51 4.44 4.34 2weuB1 PRO 479 HB2 -0.01 -0.03 0.06 -0.04 2.28 2.27 2weuB1 PRO 479 HB3 0.11 0.15 0.09 -0.04 2.02 2.33 2weuB1 PRO 479 HG2 -0.01 -0.04 0.01 -0.04 2.03 1.95 2weuB1 PRO 479 HG3 0.02 0.11 0.08 -0.04 2.03 2.20 2weuB1 PRO 479 HD2 0.01 0.00 0.26 -0.04 3.68 3.92 2weuB1 PRO 479 HD3 0.06 0.43 0.31 -0.04 3.65 4.40 2weuB1 ALA 480 H -0.07 0.11 -0.28 -0.55 8.40 7.61 2weuB1 ALA 480 HA -0.08 0.07 0.30 -0.75 4.34 3.88 2weuB1 ALA 480 HB3 -0.05 0.03 0.04 -0.04 1.41 1.38 2weuB1 PRO 481 HA -0.13 0.08 0.48 -0.51 4.44 4.36 2weuB1 PRO 481 HB2 -0.23 0.02 -0.02 -0.04 2.28 2.00 2weuB1 PRO 481 HB3 -0.10 0.02 0.06 -0.04 2.02 1.96 2weuB1 PRO 481 HG2 -0.06 0.11 0.04 -0.04 2.03 2.08 2weuB1 PRO 481 HG3 -0.06 0.04 0.04 -0.04 2.03 2.02 2weuB1 PRO 481 HD2 -0.15 0.30 -0.19 -0.04 3.68 3.60 2weuB1 PRO 481 HD3 -0.07 0.07 0.04 -0.04 3.65 3.64 2weuB1 ALA 482 H -0.66 0.25 -0.27 -0.55 8.40 7.17 2weuB1 ALA 482 HA -0.63 -0.00 0.41 -0.75 4.34 3.36 2weuB1 ALA 482 HB3 -1.49 0.05 0.04 -0.04 1.41 -0.03 2weuB1 LEU 483 H -0.20 0.62 -0.02 -0.55 8.37 8.22 2weuB1 LEU 483 HA 0.21 0.04 0.44 -0.75 4.35 4.29 2weuB1 LEU 483 HB2 -0.05 0.05 0.12 -0.04 1.64 1.72 2weuB1 LEU 483 HB3 0.01 -0.03 -0.00 -0.04 1.64 1.58 2weuB1 LEU 483 HG -0.03 0.11 0.06 -0.04 1.64 1.74 2weuB1 LEU 483 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.79 2weuB1 LEU 483 HD23 0.05 0.01 0.02 -0.04 0.89 0.92 2weuB1 ALA 484 H -0.10 0.60 -0.18 -0.55 8.40 8.17 2weuB1 ALA 484 HA -0.03 0.02 0.52 -0.75 4.34 4.10 2weuB1 ALA 484 HB3 -0.07 0.04 0.11 -0.04 1.41 1.44 2weuB1 GLU 485 H -0.18 0.38 -0.23 -0.55 8.60 8.02 2weuB1 GLU 485 HA -0.11 0.00 0.51 -0.75 4.29 3.94 2weuB1 GLU 485 HB2 -0.21 0.05 0.11 -0.04 2.09 1.99 2weuB1 GLU 485 HB3 -0.40 0.08 0.13 -0.04 1.99 1.77 2weuB1 GLU 485 HG2 -0.18 -0.07 -0.07 -0.04 2.34 1.98 2weuB1 GLU 485 HG3 -0.20 -0.00 -0.05 -0.04 2.34 2.05 2weuB1 PHE 486 H -0.12 0.62 -0.01 -0.55 8.34 8.28 2weuB1 PHE 486 HA -0.03 0.07 0.45 -0.75 4.62 4.36 2weuB1 PHE 486 HB2 -0.03 0.14 0.18 -0.04 3.15 3.39 2weuB1 PHE 486 HB3 0.00 -0.02 0.05 -0.04 3.06 3.05 2weuB1 PHE 486 HD2 -0.01 0.12 -0.07 -0.04 7.28 7.27 2weuB1 PHE 486 HE2 0.12 -0.03 -0.24 -0.04 7.38 7.19 2weuB1 PHE 486 HZ 0.36 0.04 -0.11 -0.04 7.32 7.57 2weuB1 GLU 487 H 0.07 0.38 -0.38 -0.55 8.60 8.12 2weuB1 GLU 487 HA 0.05 0.03 0.52 -0.75 4.29 4.14 2weuB1 GLU 487 HB2 0.01 0.12 0.19 -0.04 2.09 2.37 2weuB1 GLU 487 HB3 0.01 -0.06 0.02 -0.04 1.99 1.92 2weuB1 GLU 487 HG2 0.04 0.22 0.06 -0.04 2.34 2.62 2weuB1 GLU 487 HG3 0.01 -0.04 0.02 -0.04 2.34 2.28 2weuB1 ARG 488 H -0.01 0.53 -0.01 -0.55 8.46 8.42 2weuB1 ARG 488 HA -0.01 -0.00 0.52 -0.75 4.34 4.10 2weuB1 ARG 488 HB2 -0.04 0.08 0.26 -0.04 1.90 2.15 2weuB1 ARG 488 HB3 -0.02 -0.05 0.02 -0.04 1.80 1.71 2weuB1 ARG 488 HG2 -0.02 -0.04 0.08 -0.04 1.67 1.65 2weuB1 ARG 488 HG3 -0.03 0.10 0.08 -0.04 1.67 1.78 2weuB1 ARG 488 HD2 -0.03 -0.02 0.02 -0.04 3.22 3.15 2weuB1 ARG 488 HD3 -0.02 -0.02 0.01 -0.04 3.22 3.15 2weuB1 LEU 489 H -0.00 0.64 -0.19 -0.55 8.37 8.27 2weuB1 LEU 489 HA 0.00 -0.06 0.31 -0.75 4.35 3.84 2weuB1 LEU 489 HB2 0.04 0.22 0.17 -0.04 1.64 2.03 2weuB1 LEU 489 HB3 0.01 -0.02 -0.12 -0.04 1.64 1.48 2weuB1 LEU 489 HG -0.05 -0.02 0.03 -0.04 1.64 1.56 2weuB1 LEU 489 HD13 -0.11 -0.00 -0.04 -0.04 0.93 0.74 2weuB1 LEU 489 HD23 -0.01 -0.05 -0.06 -0.04 0.89 0.73 2weuB1 ARG 490 H 0.04 0.51 -0.10 -0.55 8.46 8.35 2weuB1 ARG 490 HA 0.02 0.04 0.45 -0.75 4.34 4.10 2weuB1 ARG 490 HB2 0.03 0.09 0.16 -0.04 1.90 2.15 2weuB1 ARG 490 HB3 0.02 0.05 0.17 -0.04 1.80 2.00 2weuB1 ARG 490 HG2 0.01 -0.05 -0.08 -0.04 1.67 1.51 2weuB1 ARG 490 HG3 0.01 -0.00 0.05 -0.04 1.67 1.69 2weuB1 ARG 490 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.15 2weuB1 ARG 490 HD3 0.01 0.00 0.00 -0.04 3.22 3.20 2weuB1 ARG 491 H 0.01 0.60 -0.09 -0.55 8.46 8.43 2weuB1 ARG 491 HA 0.01 0.00 0.44 -0.75 4.34 4.04 2weuB1 ARG 491 HB2 0.00 -0.02 0.11 -0.04 1.90 1.95 2weuB1 ARG 491 HB3 0.00 0.14 0.21 -0.04 1.80 2.11 2weuB1 ARG 491 HG2 0.00 0.01 -0.29 -0.04 1.67 1.36 2weuB1 ARG 491 HG3 0.00 -0.05 -0.01 -0.04 1.67 1.57 2weuB1 ARG 491 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.13 2weuB1 ARG 491 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.16 2weuB1 GLU 492 H 0.01 0.82 0.05 -0.55 8.60 8.92 2weuB1 GLU 492 HA 0.01 -0.00 0.50 -0.75 4.29 4.04 2weuB1 GLU 492 HB2 0.01 0.07 0.12 -0.04 2.09 2.25 2weuB1 GLU 492 HB3 0.03 -0.05 0.04 -0.04 1.99 1.97 2weuB1 GLU 492 HG2 0.01 -0.04 0.05 -0.04 2.34 2.32 2weuB1 GLU 492 HG3 0.00 0.14 0.11 -0.04 2.34 2.55 2weuB1 GLY 493 H 0.01 0.52 -0.33 -0.55 8.43 8.08 2weuB1 GLY 493 HA2 -0.02 -0.04 0.42 -0.51 4.01 3.86 2weuB1 GLY 493 HA3 -0.00 0.10 0.35 -0.51 4.01 3.95 2weuB1 ASP 494 H 0.00 0.54 -0.03 -0.55 8.40 8.36 2weuB1 ASP 494 HA -0.00 0.01 0.39 -0.75 4.63 4.27 2weuB1 ASP 494 HB2 0.00 0.12 0.19 -0.04 2.71 2.99 2weuB1 ASP 494 HB3 0.00 -0.05 -0.03 -0.04 2.70 2.58 2weuB1 GLU 495 H -0.00 0.54 -0.13 -0.55 8.60 8.46 2weuB1 GLU 495 HA -0.00 0.02 0.49 -0.75 4.29 4.04 2weuB1 GLU 495 HB2 0.01 0.09 0.20 -0.04 2.09 2.34 2weuB1 GLU 495 HB3 0.01 -0.04 0.02 -0.04 1.99 1.93 2weuB1 GLU 495 HG2 0.00 -0.04 0.03 -0.04 2.34 2.29 2weuB1 GLU 495 HG3 0.00 0.02 0.06 -0.04 2.34 2.38 2weuB1 LEU 496 H -0.01 0.61 -0.09 -0.55 8.37 8.33 2weuB1 LEU 496 HA -0.02 -0.01 0.27 -0.75 4.35 3.83 2weuB1 LEU 496 HB2 -0.07 0.10 0.16 -0.04 1.64 1.79 2weuB1 LEU 496 HB3 -0.15 -0.04 -0.01 -0.04 1.64 1.40 2weuB1 LEU 496 HG 0.02 0.08 0.11 -0.04 1.64 1.81 2weuB1 LEU 496 HD13 0.00 -0.03 -0.06 -0.04 0.93 0.80 2weuB1 LEU 496 HD23 0.11 -0.01 0.01 -0.04 0.89 0.95 2weuB1 ILE 497 H -0.04 0.45 -0.21 -0.55 8.25 7.90 2weuB1 ILE 497 HA -0.06 0.06 0.41 -0.75 4.18 3.84 2weuB1 ILE 497 HB -0.02 0.00 0.04 -0.04 1.89 1.86 2weuB1 ILE 497 HG12 -0.01 0.13 0.15 -0.04 1.49 1.71 2weuB1 ILE 497 HG13 -0.01 0.04 -0.07 -0.04 1.21 1.13 2weuB1 ILE 497 HG23 -0.05 0.05 -0.06 -0.04 0.93 0.83 2weuB1 ILE 497 HD13 0.00 -0.04 -0.04 -0.04 0.88 0.77 2weuB1 ALA 498 H -0.01 0.34 -0.20 -0.55 8.40 7.98 2weuB1 ALA 498 HA -0.00 0.02 0.48 -0.75 4.34 4.09 2weuB1 ALA 498 HB3 0.00 -0.01 0.12 -0.04 1.41 1.48 2weuB1 ALA 499 H -0.01 0.28 -0.32 -0.55 8.40 7.80 2weuB1 ALA 499 HA 0.00 0.02 0.53 -0.75 4.34 4.13 2weuB1 ALA 499 HB3 0.00 -0.04 0.04 -0.04 1.41 1.37 2weuB1 LEU 500 H -0.03 0.55 0.05 -0.55 8.37 8.39 2weuB1 LEU 500 HA -0.01 -0.06 0.37 -0.75 4.35 3.89 2weuB1 LEU 500 HB2 -0.08 0.02 0.10 -0.04 1.64 1.65 2weuB1 LEU 500 HB3 -0.07 0.12 0.05 -0.04 1.64 1.69 2weuB1 LEU 500 HG -0.04 -0.09 -0.00 -0.04 1.64 1.46 2weuB1 LEU 500 HD13 -0.24 0.01 -0.07 -0.04 0.93 0.58 2weuB1 LEU 500 HD23 -0.04 0.01 -0.32 -0.04 0.89 0.49 2weuB1 PRO 501 HA 0.03 0.13 0.67 -0.51 4.44 4.76 2weuB1 PRO 501 HB2 0.10 -0.04 0.06 -0.04 2.28 2.36 2weuB1 PRO 501 HB3 0.07 -0.02 0.13 -0.04 2.02 2.16 2weuB1 PRO 501 HG2 0.06 0.03 0.00 -0.04 2.03 2.08 2weuB1 PRO 501 HG3 0.13 -0.07 0.04 -0.04 2.03 2.09 2weuB1 PRO 501 HD2 -0.03 0.19 0.18 -0.04 3.68 3.98 2weuB1 PRO 501 HD3 0.02 -0.02 0.27 -0.04 3.65 3.88 2weuB1 SER 502 H 0.07 0.02 0.18 -0.55 8.46 8.18 2weuB1 SER 502 HA 0.04 0.37 0.67 -0.75 4.49 4.82 2weuB1 SER 502 HB2 0.07 0.22 0.25 -0.04 3.95 4.45 2weuB1 SER 502 HB3 0.06 0.07 0.18 -0.04 3.93 4.20 2weuB1 CYS 503 H 0.08 0.85 0.24 -0.55 8.50 9.12 2weuB1 CYS 503 HA 0.14 -0.02 0.34 -0.75 4.58 4.29 2weuB1 CYS 503 HB2 0.09 0.15 -0.14 -0.04 2.97 3.04 2weuB1 CYS 503 HB3 0.11 0.14 0.02 -0.04 2.97 3.21 2weuB1 TYR 504 H 0.22 0.23 -0.08 -0.55 8.29 8.10 2weuB1 TYR 504 HA 0.17 0.08 0.38 -0.75 4.56 4.44 2weuB1 TYR 504 HB2 0.01 0.18 0.10 -0.04 3.06 3.31 2weuB1 TYR 504 HB3 0.03 -0.06 -0.02 -0.04 2.98 2.89 2weuB1 TYR 504 HD2 -0.07 0.02 -0.15 -0.04 7.15 6.91 2weuB1 TYR 504 HE2 -0.43 0.00 -0.02 -0.04 6.85 6.36 2weuB1 GLU 505 H 0.21 0.07 -0.26 -0.55 8.60 8.07 2weuB1 GLU 505 HA 0.12 0.03 0.36 -0.75 4.29 4.04 2weuB1 GLU 505 HB2 0.11 0.04 0.15 -0.04 2.09 2.36 2weuB1 GLU 505 HB3 0.09 0.04 -0.03 -0.04 1.99 2.05 2weuB1 GLU 505 HG2 0.09 0.03 0.06 -0.04 2.34 2.48 2weuB1 GLU 505 HG3 0.15 -0.04 0.06 -0.04 2.34 2.46 2weuB1 TYR 506 H 0.18 0.53 -0.24 -0.55 8.29 8.21 2weuB1 TYR 506 HA -0.01 0.03 0.29 -0.75 4.56 4.12 2weuB1 TYR 506 HB2 0.01 0.07 -0.01 -0.04 3.06 3.08 2weuB1 TYR 506 HB3 0.06 0.04 0.07 -0.04 2.98 3.10 2weuB1 TYR 506 HD2 0.12 -0.03 -0.31 -0.04 7.15 6.89 2weuB1 TYR 506 HE2 0.07 0.01 -0.16 -0.04 6.85 6.74 2weuB1 LEU 507 H 0.13 0.51 -0.06 -0.55 8.37 8.40 2weuB1 LEU 507 HA -0.19 -0.01 0.33 -0.75 4.35 3.73 2weuB1 LEU 507 HB2 0.04 0.06 0.14 -0.04 1.64 1.84 2weuB1 LEU 507 HB3 -0.33 -0.01 -0.04 -0.04 1.64 1.23 2weuB1 LEU 507 HG 0.16 0.01 0.06 -0.04 1.64 1.84 2weuB1 LEU 507 HD13 0.07 -0.01 0.00 -0.04 0.93 0.96 2weuB1 LEU 507 HD23 -0.38 -0.01 -0.12 -0.04 0.89 0.34 2weuB1 ALA 508 H -0.23 0.72 -0.17 -0.55 8.40 8.17 2weuB1 ALA 508 HA -0.22 -0.03 0.43 -0.75 4.34 3.78 2weuB1 ALA 508 HB3 -0.21 0.01 0.08 -0.04 1.41 1.24 2weuB1 SER 509 H -0.24 0.42 -0.36 -0.55 8.46 7.74 2weuB1 SER 509 HA -0.13 -0.01 0.45 -0.75 4.49 4.04 2weuB1 SER 509 HB2 -0.15 -0.08 0.13 -0.04 3.95 3.80 2weuB1 SER 509 HB3 -0.15 0.00 0.14 -0.04 3.93 3.89 2weuB1 ILE 510 H -0.36 0.42 -0.32 -0.55 8.25 7.44 2weuB1 ILE 510 HA -0.21 0.16 0.84 -0.75 4.18 4.21 2weuB1 ILE 510 HB -0.21 -0.07 0.15 -0.04 1.89 1.72 2weuB1 ILE 510 HG12 -0.36 0.11 0.06 -0.04 1.49 1.26 2weuB1 ILE 510 HG13 -0.32 0.04 -0.25 -0.04 1.21 0.64 2weuB1 ILE 510 HG23 -0.45 0.02 -0.11 -0.04 0.93 0.35 2weuB1 ILE 510 HD13 -0.16 -0.05 -0.10 -0.04 0.88 0.53 2weuB1 GLN 511 H -0.25 0.35 -0.33 -0.55 8.47 7.70 2weuB1 GLN 511 HA -0.29 0.04 0.20 -0.75 4.36 3.56 2weuB1 GLN 511 HB2 -0.15 0.09 0.09 -0.04 2.15 2.13 2weuB1 GLN 511 HB3 -0.16 -0.06 0.05 -0.04 2.02 1.81 2weuB1 GLN 511 HG2 -0.49 0.16 0.08 -0.04 2.40 2.12 2weuB1 GLN 511 HG3 -0.28 -0.07 0.02 -0.04 2.39 2.01 2weuB1 GLN 511 HE21 -1.00 -0.07 -0.10 -0.04 6.97 5.76 2weuB1 GLN 511 HE22 -1.02 0.28 -0.27 -0.04 7.69 6.65