============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 65 rings ring int. center anis. iso. TRP 19 1.040 25.091 -27.955 19.931 -99.200 -91.000 TRP6 19 1.020 26.435 -29.038 18.288 -99.200 -91.000 TYR 51 0.840 30.746 -35.530 34.669 -99.200 -91.000 PHE 56 1.000 27.996 -31.931 14.725 -99.200 -91.000 TRP 66 1.040 22.032 -39.382 7.375 -99.200 -91.000 TRP6 66 1.020 22.055 -37.022 7.463 -99.200 -91.000 PHE 72 1.000 34.118 -36.848 22.806 -99.200 -91.000 PHE 82 1.000 47.527 -38.047 26.486 -99.200 -91.000 HIS 83 0.900 53.611 -31.616 11.154 -99.200 -91.000 TYR 102 0.840 41.138 -43.333 17.244 -99.200 -91.000 PHE 103 1.000 33.896 -45.999 17.231 -99.200 -91.000 PHE 111 1.000 38.310 -39.870 30.145 -99.200 -91.000 TYR 114 0.840 35.207 -37.617 34.088 -99.200 -91.000 PHE 117 1.000 26.613 -40.261 22.756 -99.200 -91.000 TYR 131 0.840 22.698 -44.594 23.377 -99.200 -91.000 TYR 133 0.840 31.883 -42.914 22.120 -99.200 -91.000 TRP 140 1.040 39.247 -38.135 24.607 -99.200 -91.000 TRP6 140 1.020 40.176 -40.108 25.516 -99.200 -91.000 PHE 147 1.000 44.588 -47.913 16.917 -99.200 -91.000 PHE 158 1.000 52.160 -47.969 1.764 -99.200 -91.000 TYR 168 0.840 50.776 -35.200 11.493 -99.200 -91.000 TYR 170 0.840 45.060 -32.658 14.121 -99.200 -91.000 TYR 175 0.840 45.959 -35.055 7.816 -99.200 -91.000 HIS 185 0.900 49.682 -39.667 -3.487 -99.200 -91.000 HIS 195 0.900 49.703 -52.986 5.779 -99.200 -91.000 TRP 199 1.040 47.240 -54.648 10.413 -99.200 -91.000 TRP6 199 1.020 47.852 -55.275 12.617 -99.200 -91.000 HIS 202 0.900 47.647 -31.596 -5.741 -99.200 -91.000 TRP 206 1.040 48.252 -25.218 0.119 -99.200 -91.000 TRP6 206 1.020 48.500 -26.793 1.878 -99.200 -91.000 TRP 219 1.040 46.855 6.655 -11.907 -99.200 -91.000 TRP6 219 1.020 46.667 5.041 -10.180 -99.200 -91.000 TRP 233 1.040 46.959 -2.525 5.707 -99.200 -91.000 TRP6 233 1.020 47.342 -3.864 3.781 -99.200 -91.000 TYR 238 0.840 56.106 -5.905 2.158 -99.200 -91.000 HIS 282 0.900 63.563 -9.887 3.474 -99.200 -91.000 TYR 285 0.840 62.449 -16.758 10.585 -99.200 -91.000 TYR 286 0.840 54.496 -23.237 14.212 -99.200 -91.000 TRP 304 1.040 33.800 -16.705 1.108 -99.200 -91.000 TRP6 304 1.020 32.565 -15.914 2.958 -99.200 -91.000 TYR 306 0.840 43.344 -18.636 3.345 -99.200 -91.000 TYR 309 0.840 46.814 -13.047 12.462 -99.200 -91.000 PHE 313 1.000 49.148 -5.090 10.806 -99.200 -91.000 TYR 321 0.840 40.551 -21.813 0.523 -99.200 -91.000 HIS 328 0.900 28.814 -24.522 -2.885 -99.200 -91.000 TRP 350 1.040 52.905 -23.979 10.394 -99.200 -91.000 TRP6 350 1.020 51.247 -22.827 9.158 -99.200 -91.000 PHE 356 1.000 39.691 -21.612 11.161 -99.200 -91.000 TRP 365 1.040 29.809 -21.121 13.171 -99.200 -91.000 TRP6 365 1.020 30.757 -21.522 11.045 -99.200 -91.000 TRP 368 1.040 20.561 -22.704 8.801 -99.200 -91.000 TRP6 368 1.020 19.915 -20.440 9.098 -99.200 -91.000 TRP 369 1.040 28.424 -25.220 13.417 -99.200 -91.000 TRP6 369 1.020 29.883 -27.102 13.541 -99.200 -91.000 TYR 372 0.840 25.394 -25.642 4.982 -99.200 -91.000 TRP 373 1.040 32.790 -30.032 10.854 -99.200 -91.000 TRP6 373 1.020 34.087 -28.060 10.616 -99.200 -91.000 TRP 377 1.040 40.066 -32.323 11.581 -99.200 -91.000 TRP6 377 1.020 39.186 -30.464 10.363 -99.200 -91.000 TRP 381 1.040 33.470 -21.494 16.205 -99.200 -91.000 TRP6 381 1.020 33.201 -23.549 15.070 -99.200 -91.000 PHE 383 1.000 30.546 -16.915 16.329 -99.200 -91.000 TRP 393 1.040 44.012 -2.551 3.600 -99.200 -91.000 TRP6 393 1.020 43.465 -0.753 2.162 -99.200 -91.000 TYR 394 0.840 44.780 -9.133 3.860 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lwfB1 GLU 6 HA 0.04 -0.12 0.21 -0.75 4.29 3.66 1lwfB1 GLU 6 HB2 0.03 -0.01 0.06 -0.04 2.09 2.12 1lwfB1 GLU 6 HB3 0.03 -0.01 -0.14 -0.04 1.99 1.83 1lwfB1 GLU 6 HG2 0.03 -0.01 0.03 -0.04 2.34 2.35 1lwfB1 GLU 6 HG3 0.02 -0.02 -0.00 -0.04 2.34 2.30 1lwfB1 THR 7 H 0.05 0.07 0.05 -0.55 8.28 7.90 1lwfB1 THR 7 HA 0.06 0.25 1.00 -0.75 4.39 4.95 1lwfB1 THR 7 HB 0.08 0.01 -0.17 -0.04 4.32 4.19 1lwfB1 THR 7 HG23 0.08 0.07 -0.35 -0.04 1.22 0.97 1lwfB1 VAL 8 H 0.05 0.18 0.13 -0.55 8.24 8.04 1lwfB1 VAL 8 HA 0.04 0.07 0.41 -0.75 4.13 3.89 1lwfB1 VAL 8 HB 0.02 -0.01 0.10 -0.04 2.12 2.19 1lwfB1 VAL 8 HG13 0.02 0.01 0.12 -0.04 0.97 1.08 1lwfB1 VAL 8 HG23 0.03 -0.00 -0.16 -0.04 0.95 0.78 1lwfB1 PRO 9 HA 0.06 0.01 0.61 -0.51 4.44 4.61 1lwfB1 PRO 9 HB2 0.06 0.02 -0.01 -0.04 2.28 2.30 1lwfB1 PRO 9 HB3 0.05 0.01 0.10 -0.04 2.02 2.14 1lwfB1 PRO 9 HG2 0.04 0.03 0.10 -0.04 2.03 2.16 1lwfB1 PRO 9 HG3 0.04 0.01 0.08 -0.04 2.03 2.12 1lwfB1 PRO 9 HD2 0.04 0.06 0.24 -0.04 3.68 3.98 1lwfB1 PRO 9 HD3 0.04 0.17 0.21 -0.04 3.65 4.03 1lwfB1 VAL 10 H 0.06 0.19 0.18 -0.55 8.24 8.13 1lwfB1 VAL 10 HA 0.04 0.19 0.85 -0.75 4.13 4.46 1lwfB1 VAL 10 HB -0.55 -0.04 -0.02 -0.04 2.12 1.48 1lwfB1 VAL 10 HG13 0.00 0.02 -0.05 -0.04 0.97 0.90 1lwfB1 VAL 10 HG23 0.05 0.03 -0.24 -0.04 0.95 0.75 1lwfB1 LYS 11 H 0.03 0.24 0.15 -0.55 8.42 8.29 1lwfB1 LYS 11 HA 0.20 0.18 0.93 -0.75 4.32 4.87 1lwfB1 LYS 11 HB2 0.04 -0.02 -0.02 -0.04 1.87 1.83 1lwfB1 LYS 11 HB3 0.07 0.12 0.03 -0.04 1.79 1.97 1lwfB1 LYS 11 HG2 0.12 0.06 -0.07 -0.04 1.46 1.53 1lwfB1 LYS 11 HG3 0.08 -0.09 -0.47 -0.04 1.46 0.93 1lwfB1 LYS 11 HD2 0.04 -0.01 -0.07 -0.04 1.69 1.61 1lwfB1 LYS 11 HD3 0.06 0.03 -0.03 -0.04 1.68 1.70 1lwfB1 LYS 11 HE2 0.07 0.01 -0.04 -0.04 2.99 2.99 1lwfB1 LYS 11 HE3 0.06 -0.02 -0.09 -0.04 2.99 2.90 1lwfB1 LEU 12 H 0.10 0.11 0.14 -0.55 8.37 8.17 1lwfB1 LEU 12 HA 0.05 0.11 0.71 -0.75 4.35 4.46 1lwfB1 LEU 12 HB2 -0.06 0.00 0.02 -0.04 1.64 1.56 1lwfB1 LEU 12 HB3 -0.09 0.15 0.04 -0.04 1.64 1.69 1lwfB1 LEU 12 HG -0.25 -0.09 0.01 -0.04 1.64 1.27 1lwfB1 LEU 12 HD13 -0.81 0.02 -0.23 -0.04 0.93 -0.13 1lwfB1 LEU 12 HD23 -0.09 0.00 -0.13 -0.04 0.89 0.63 1lwfB1 LYS 13 H -0.02 0.45 0.16 -0.55 8.42 8.46 1lwfB1 LYS 13 HA -0.03 -0.01 0.34 -0.75 4.32 3.87 1lwfB1 LYS 13 HB2 -0.02 -0.02 0.02 -0.04 1.87 1.81 1lwfB1 LYS 13 HB3 -0.03 0.01 0.03 -0.04 1.79 1.76 1lwfB1 LYS 13 HG2 -0.06 -0.09 -0.10 -0.04 1.46 1.16 1lwfB1 LYS 13 HG3 -0.03 0.08 -0.38 -0.04 1.46 1.08 1lwfB1 LYS 13 HD2 -0.02 -0.05 -0.02 -0.04 1.69 1.56 1lwfB1 LYS 13 HD3 -0.04 -0.08 -0.02 -0.04 1.68 1.50 1lwfB1 LYS 13 HE2 -0.02 0.40 0.13 -0.04 2.99 3.47 1lwfB1 LYS 13 HE3 -0.02 -0.13 0.03 -0.04 2.99 2.83 1lwfB1 PRO 14 HA 0.01 0.01 0.46 -0.51 4.44 4.41 1lwfB1 PRO 14 HB2 0.00 0.01 0.03 -0.04 2.28 2.28 1lwfB1 PRO 14 HB3 0.00 0.01 0.15 -0.04 2.02 2.13 1lwfB1 PRO 14 HG2 -0.01 0.03 0.11 -0.04 2.03 2.12 1lwfB1 PRO 14 HG3 -0.01 0.02 0.10 -0.04 2.03 2.09 1lwfB1 PRO 14 HD2 -0.02 0.07 0.21 -0.04 3.68 3.89 1lwfB1 PRO 14 HD3 -0.02 0.11 0.21 -0.04 3.65 3.91 1lwfB1 GLY 15 H 0.01 0.13 0.17 -0.55 8.43 8.19 1lwfB1 GLY 15 HA2 0.01 -0.05 0.40 -0.51 4.01 3.86 1lwfB1 GLY 15 HA3 0.01 0.09 0.57 -0.51 4.01 4.16 1lwfB1 MET 16 H -0.01 0.41 -0.58 -0.55 8.47 7.75 1lwfB1 MET 16 HA -0.01 -0.01 0.40 -0.75 4.52 4.14 1lwfB1 MET 16 HB2 -0.04 0.10 -0.02 -0.04 2.15 2.14 1lwfB1 MET 16 HB3 -0.04 0.00 0.08 -0.04 2.03 2.03 1lwfB1 MET 16 HG2 -0.01 0.07 -0.16 -0.04 2.63 2.49 1lwfB1 MET 16 HG3 -0.02 -0.03 -0.01 -0.04 2.56 2.46 1lwfB1 MET 16 HE3 -0.01 -0.01 -0.03 -0.04 2.10 2.02 1lwfB1 ASP 17 H -0.02 0.16 0.19 -0.55 8.40 8.17 1lwfB1 ASP 17 HA -0.07 0.16 0.81 -0.75 4.63 4.78 1lwfB1 ASP 17 HB2 0.06 0.03 -0.06 -0.04 2.71 2.70 1lwfB1 ASP 17 HB3 0.07 0.02 0.01 -0.04 2.70 2.77 1lwfB1 GLY 18 H -0.22 0.06 0.12 -0.55 8.43 7.85 1lwfB1 GLY 18 HA2 -0.48 0.07 0.41 -0.51 4.01 3.50 1lwfB1 GLY 18 HA3 -0.94 0.02 0.36 -0.51 4.01 2.94 1lwfB1 PRO 19 HA 0.06 -0.01 0.45 -0.51 4.44 4.43 1lwfB1 PRO 19 HB2 0.07 0.10 0.20 -0.04 2.28 2.62 1lwfB1 PRO 19 HB3 0.06 -0.10 0.14 -0.04 2.02 2.08 1lwfB1 PRO 19 HG2 0.08 0.12 0.09 -0.04 2.03 2.28 1lwfB1 PRO 19 HG3 0.09 -0.04 0.10 -0.04 2.03 2.14 1lwfB1 PRO 19 HD2 -0.18 0.09 0.28 -0.04 3.68 3.83 1lwfB1 PRO 19 HD3 -0.08 0.09 0.20 -0.04 3.65 3.82 1lwfB1 LYS 20 H 0.09 0.07 0.06 -0.55 8.42 8.08 1lwfB1 LYS 20 HA 0.11 0.12 0.73 -0.75 4.32 4.53 1lwfB1 LYS 20 HB2 0.08 -0.10 0.14 -0.04 1.87 1.95 1lwfB1 LYS 20 HB3 0.06 0.03 0.16 -0.04 1.79 2.00 1lwfB1 LYS 20 HG2 0.23 0.12 -0.19 -0.04 1.46 1.58 1lwfB1 LYS 20 HG3 0.20 0.15 -0.29 -0.04 1.46 1.48 1lwfB1 LYS 20 HD2 0.06 -0.09 -0.03 -0.04 1.69 1.59 1lwfB1 LYS 20 HD3 0.01 0.05 -0.02 -0.04 1.68 1.68 1lwfB1 LYS 20 HE2 0.02 -0.00 -0.14 -0.04 2.99 2.84 1lwfB1 LYS 20 HE3 0.14 -0.02 -0.06 -0.04 2.99 3.01 1lwfB1 VAL 21 H 0.07 0.47 0.04 -0.55 8.24 8.27 1lwfB1 VAL 21 HA 0.07 0.02 0.66 -0.75 4.13 4.12 1lwfB1 VAL 21 HB 0.04 0.04 0.08 -0.04 2.12 2.24 1lwfB1 VAL 21 HG13 0.13 0.05 0.03 -0.04 0.97 1.14 1lwfB1 VAL 21 HG23 0.08 -0.03 0.12 -0.04 0.95 1.08 1lwfB1 LYS 22 H 0.08 0.06 0.15 -0.55 8.42 8.15 1lwfB1 LYS 22 HA 0.02 0.10 0.44 -0.75 4.32 4.12 1lwfB1 LYS 22 HB2 0.05 0.03 0.08 -0.04 1.87 2.00 1lwfB1 LYS 22 HB3 0.10 -0.06 0.05 -0.04 1.79 1.85 1lwfB1 LYS 22 HG2 0.06 0.20 -0.17 -0.04 1.46 1.51 1lwfB1 LYS 22 HG3 0.03 -0.02 0.04 -0.04 1.46 1.47 1lwfB1 LYS 22 HD2 0.05 -0.02 -0.01 -0.04 1.69 1.66 1lwfB1 LYS 22 HD3 0.09 -0.05 -0.06 -0.04 1.68 1.61 1lwfB1 LYS 22 HE2 0.06 0.19 -0.02 -0.04 2.99 3.18 1lwfB1 LYS 22 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.95 1lwfB1 GLN 23 H -0.02 0.12 0.10 -0.55 8.47 8.12 1lwfB1 GLN 23 HA -0.33 0.05 0.65 -0.75 4.36 3.98 1lwfB1 GLN 23 HB2 -0.11 0.02 0.06 -0.04 2.15 2.08 1lwfB1 GLN 23 HB3 -0.06 -0.07 0.08 -0.04 2.02 1.93 1lwfB1 GLN 23 HG2 -0.07 0.01 0.04 -0.04 2.40 2.34 1lwfB1 GLN 23 HG3 -0.08 0.32 -0.20 -0.04 2.39 2.40 1lwfB1 GLN 23 HE21 -0.37 0.45 0.31 -0.04 6.97 7.32 1lwfB1 GLN 23 HE22 -0.12 0.38 0.17 -0.04 7.69 8.08 1lwfB1 TRP 24 H -0.59 0.10 0.22 -0.55 7.97 7.14 1lwfB1 TRP 24 HA -0.04 0.08 0.54 -0.75 4.62 4.45 1lwfB1 TRP 24 HB2 -0.10 0.05 -0.04 -0.04 3.23 3.09 1lwfB1 TRP 24 HB3 -0.08 0.01 0.11 -0.04 3.23 3.23 1lwfB1 TRP 24 HD1 0.01 0.03 -0.11 -0.04 7.22 7.11 1lwfB1 TRP 24 HE1 0.05 0.01 0.03 -0.04 10.20 10.25 1lwfB1 TRP 24 HE3 -0.31 0.03 -0.03 -0.04 7.59 7.24 1lwfB1 TRP 24 HZ2 0.08 -0.00 -0.01 -0.04 7.44 7.47 1lwfB1 TRP 24 HZ3 -2.00 -0.04 -0.15 -0.04 7.13 4.90 1lwfB1 TRP 24 HH2 -0.39 -0.01 -0.13 -0.04 7.19 6.62 1lwfB1 PRO 25 HA 0.02 0.04 0.49 -0.51 4.44 4.48 1lwfB1 PRO 25 HB2 -0.01 -0.00 0.03 -0.04 2.28 2.25 1lwfB1 PRO 25 HB3 0.01 0.03 0.11 -0.04 2.02 2.12 1lwfB1 PRO 25 HG2 -0.02 0.03 0.09 -0.04 2.03 2.09 1lwfB1 PRO 25 HG3 -0.01 0.01 0.08 -0.04 2.03 2.07 1lwfB1 PRO 25 HD2 0.14 0.08 0.25 -0.04 3.68 4.10 1lwfB1 PRO 25 HD3 0.10 0.19 0.22 -0.04 3.65 4.11 1lwfB1 LEU 26 H -0.00 0.10 0.11 -0.55 8.37 8.03 1lwfB1 LEU 26 HA -0.00 0.25 0.92 -0.75 4.35 4.77 1lwfB1 LEU 26 HB2 -0.03 -0.00 -0.07 -0.04 1.64 1.50 1lwfB1 LEU 26 HB3 -0.01 -0.11 0.09 -0.04 1.64 1.57 1lwfB1 LEU 26 HG 0.02 0.06 -0.19 -0.04 1.64 1.49 1lwfB1 LEU 26 HD13 0.02 0.03 -0.01 -0.04 0.93 0.93 1lwfB1 LEU 26 HD23 0.17 0.12 -0.30 -0.04 0.89 0.83 1lwfB1 THR 27 H -0.04 0.16 0.13 -0.55 8.28 7.97 1lwfB1 THR 27 HA -0.04 0.18 0.65 -0.75 4.39 4.43 1lwfB1 THR 27 HB -0.02 -0.08 0.12 -0.04 4.32 4.30 1lwfB1 THR 27 HG23 -0.01 0.05 0.04 -0.04 1.22 1.26 1lwfB1 GLU 28 H -0.04 0.21 0.17 -0.55 8.60 8.40 1lwfB1 GLU 28 HA -0.06 0.11 0.38 -0.75 4.29 3.96 1lwfB1 GLU 28 HB2 -0.03 0.04 0.21 -0.04 2.09 2.27 1lwfB1 GLU 28 HB3 -0.04 -0.03 0.14 -0.04 1.99 2.03 1lwfB1 GLU 28 HG2 -0.04 0.01 -0.01 -0.04 2.34 2.26 1lwfB1 GLU 28 HG3 -0.03 0.01 0.07 -0.04 2.34 2.35 1lwfB1 GLU 29 H -0.06 0.11 -0.05 -0.55 8.60 8.05 1lwfB1 GLU 29 HA -0.12 0.07 0.33 -0.75 4.29 3.81 1lwfB1 GLU 29 HB2 0.01 0.01 0.11 -0.04 2.09 2.18 1lwfB1 GLU 29 HB3 -0.06 -0.06 0.03 -0.04 1.99 1.86 1lwfB1 GLU 29 HG2 -0.27 0.06 -0.24 -0.04 2.34 1.86 1lwfB1 GLU 29 HG3 0.15 0.01 0.01 -0.04 2.34 2.47 1lwfB1 LYS 30 H -0.23 0.06 -0.47 -0.55 8.42 7.23 1lwfB1 LYS 30 HA -0.82 0.10 0.52 -0.75 4.32 3.37 1lwfB1 LYS 30 HB2 -0.15 -0.02 0.06 -0.04 1.87 1.72 1lwfB1 LYS 30 HB3 -0.20 -0.01 0.07 -0.04 1.79 1.61 1lwfB1 LYS 30 HG2 -0.36 0.17 0.02 -0.04 1.46 1.25 1lwfB1 LYS 30 HG3 -0.32 -0.14 -0.05 -0.04 1.46 0.90 1lwfB1 LYS 30 HD2 -0.04 -0.21 0.08 -0.04 1.69 1.47 1lwfB1 LYS 30 HD3 0.03 0.03 0.07 -0.04 1.68 1.76 1lwfB1 LYS 30 HE2 0.26 0.17 0.03 -0.04 2.99 3.40 1lwfB1 LYS 30 HE3 0.10 -0.08 0.01 -0.04 2.99 2.98 1lwfB1 ILE 31 H -0.17 0.56 -0.05 -0.55 8.25 8.05 1lwfB1 ILE 31 HA -0.10 0.09 0.48 -0.75 4.18 3.90 1lwfB1 ILE 31 HB -0.08 -0.04 0.12 -0.04 1.89 1.85 1lwfB1 ILE 31 HG12 -0.08 0.28 -0.18 -0.04 1.49 1.47 1lwfB1 ILE 31 HG13 -0.06 -0.15 -0.27 -0.04 1.21 0.69 1lwfB1 ILE 31 HG23 -0.05 -0.02 -0.09 -0.04 0.93 0.73 1lwfB1 ILE 31 HD13 -0.04 0.00 -0.22 -0.04 0.88 0.58 1lwfB1 LYS 32 H -0.15 0.50 -0.01 -0.55 8.42 8.20 1lwfB1 LYS 32 HA -0.08 0.03 0.37 -0.75 4.32 3.89 1lwfB1 LYS 32 HB2 -0.15 0.09 0.08 -0.04 1.87 1.85 1lwfB1 LYS 32 HB3 -0.08 -0.01 -0.00 -0.04 1.79 1.66 1lwfB1 LYS 32 HG2 -0.06 -0.01 0.01 -0.04 1.46 1.36 1lwfB1 LYS 32 HG3 -0.09 0.09 -0.02 -0.04 1.46 1.40 1lwfB1 LYS 32 HD2 -0.05 -0.00 -0.05 -0.04 1.69 1.55 1lwfB1 LYS 32 HD3 -0.04 0.02 -0.02 -0.04 1.68 1.60 1lwfB1 LYS 32 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.91 1lwfB1 LYS 32 HE3 -0.04 -0.07 -0.05 -0.04 2.99 2.79 1lwfB1 ALA 33 H -0.34 0.36 -0.21 -0.55 8.40 7.66 1lwfB1 ALA 33 HA -0.17 -0.01 0.28 -0.75 4.34 3.68 1lwfB1 ALA 33 HB3 -0.61 0.07 0.03 -0.04 1.41 0.85 1lwfB1 LEU 34 H -0.14 0.37 -0.63 -0.55 8.37 7.42 1lwfB1 LEU 34 HA -0.05 0.02 0.43 -0.75 4.35 4.00 1lwfB1 LEU 34 HB2 -0.02 0.15 0.08 -0.04 1.64 1.81 1lwfB1 LEU 34 HB3 0.02 -0.04 -0.06 -0.04 1.64 1.52 1lwfB1 LEU 34 HG -0.13 0.33 0.05 -0.04 1.64 1.85 1lwfB1 LEU 34 HD13 -0.02 -0.04 -0.12 -0.04 0.93 0.71 1lwfB1 LEU 34 HD23 -0.06 -0.03 -0.22 -0.04 0.89 0.54 1lwfB1 VAL 35 H -0.04 0.48 0.06 -0.55 8.24 8.19 1lwfB1 VAL 35 HA 0.05 0.04 0.36 -0.75 4.13 3.83 1lwfB1 VAL 35 HB 0.01 -0.03 0.05 -0.04 2.12 2.11 1lwfB1 VAL 35 HG13 -0.01 0.07 0.05 -0.04 0.97 1.03 1lwfB1 VAL 35 HG23 -0.03 0.11 -0.01 -0.04 0.95 0.98 1lwfB1 GLU 36 H -0.04 0.53 -0.31 -0.55 8.60 8.24 1lwfB1 GLU 36 HA -0.01 0.01 0.36 -0.75 4.29 3.89 1lwfB1 GLU 36 HB2 -0.03 -0.01 0.02 -0.04 2.09 2.04 1lwfB1 GLU 36 HB3 -0.02 0.18 0.15 -0.04 1.99 2.25 1lwfB1 GLU 36 HG2 0.00 0.01 -0.18 -0.04 2.34 2.13 1lwfB1 GLU 36 HG3 -0.00 -0.04 -0.01 -0.04 2.34 2.25 1lwfB1 ILE 37 H -0.03 0.69 0.08 -0.55 8.25 8.44 1lwfB1 ILE 37 HA -0.02 -0.02 0.36 -0.75 4.18 3.75 1lwfB1 ILE 37 HB -0.03 0.05 0.13 -0.04 1.89 2.00 1lwfB1 ILE 37 HG12 0.03 -0.06 0.07 -0.04 1.49 1.48 1lwfB1 ILE 37 HG13 -0.01 0.57 0.17 -0.04 1.21 1.90 1lwfB1 ILE 37 HG23 -0.03 -0.03 -0.11 -0.04 0.93 0.72 1lwfB1 ILE 37 HD13 0.05 -0.03 -0.17 -0.04 0.88 0.68 1lwfB1 CYS 38 H -0.06 0.86 -0.36 -0.55 8.50 8.40 1lwfB1 CYS 38 HA -0.25 0.02 0.58 -0.75 4.58 4.18 1lwfB1 CYS 38 HB2 -0.03 0.09 0.02 -0.04 2.97 3.01 1lwfB1 CYS 38 HB3 -0.77 -0.06 -0.11 -0.04 2.97 1.99 1lwfB1 THR 39 H -0.04 0.73 0.05 -0.55 8.28 8.47 1lwfB1 THR 39 HA -0.00 0.04 0.52 -0.75 4.39 4.19 1lwfB1 THR 39 HB -0.00 -0.07 0.08 -0.04 4.32 4.29 1lwfB1 THR 39 HG23 0.03 0.10 0.07 -0.04 1.22 1.38 1lwfB1 GLU 40 H -0.06 0.52 -0.20 -0.55 8.60 8.32 1lwfB1 GLU 40 HA -0.04 0.01 0.41 -0.75 4.29 3.92 1lwfB1 GLU 40 HB2 -0.04 0.19 0.14 -0.04 2.09 2.34 1lwfB1 GLU 40 HB3 -0.05 0.04 -0.00 -0.04 1.99 1.94 1lwfB1 GLU 40 HG2 -0.01 -0.02 0.00 -0.04 2.34 2.27 1lwfB1 GLU 40 HG3 -0.02 -0.02 0.02 -0.04 2.34 2.28 1lwfB1 LEU 41 H -0.13 0.54 -0.01 -0.55 8.37 8.22 1lwfB1 LEU 41 HA -0.15 0.02 0.37 -0.75 4.35 3.83 1lwfB1 LEU 41 HB2 -0.29 0.08 0.09 -0.04 1.64 1.48 1lwfB1 LEU 41 HB3 -0.32 -0.09 -0.04 -0.04 1.64 1.15 1lwfB1 LEU 41 HG -0.14 0.17 0.11 -0.04 1.64 1.73 1lwfB1 LEU 41 HD13 -0.22 -0.03 -0.12 -0.04 0.93 0.51 1lwfB1 LEU 41 HD23 -0.33 -0.01 -0.01 -0.04 0.89 0.50 1lwfB1 GLU 42 H -0.15 0.34 -0.68 -0.55 8.60 7.55 1lwfB1 GLU 42 HA -0.11 0.30 0.49 -0.75 4.29 4.21 1lwfB1 GLU 42 HB2 -0.09 0.08 0.10 -0.04 2.09 2.15 1lwfB1 GLU 42 HB3 -0.03 0.11 0.20 -0.04 1.99 2.23 1lwfB1 GLU 42 HG2 0.00 0.01 -0.13 -0.04 2.34 2.18 1lwfB1 GLU 42 HG3 0.04 0.00 0.10 -0.04 2.34 2.44 1lwfB1 LYS 43 H -0.05 0.57 0.03 -0.55 8.42 8.42 1lwfB1 LYS 43 HA -0.02 -0.01 0.43 -0.75 4.32 3.96 1lwfB1 LYS 43 HB2 -0.03 0.09 0.25 -0.04 1.87 2.15 1lwfB1 LYS 43 HB3 -0.02 -0.06 0.05 -0.04 1.79 1.72 1lwfB1 LYS 43 HG2 -0.01 -0.08 0.08 -0.04 1.46 1.41 1lwfB1 LYS 43 HG3 -0.02 0.41 0.17 -0.04 1.46 1.98 1lwfB1 LYS 43 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.62 1lwfB1 LYS 43 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.61 1lwfB1 LYS 43 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1lwfB1 LYS 43 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.86 1lwfB1 GLU 44 H -0.05 0.53 -0.04 -0.55 8.60 8.50 1lwfB1 GLU 44 HA -0.02 0.00 0.35 -0.75 4.29 3.87 1lwfB1 GLU 44 HB2 -0.07 -0.02 0.05 -0.04 2.09 2.01 1lwfB1 GLU 44 HB3 -0.02 0.00 0.10 -0.04 1.99 2.02 1lwfB1 GLU 44 HG2 -0.01 -0.04 0.02 -0.04 2.34 2.27 1lwfB1 GLU 44 HG3 -0.03 0.13 0.10 -0.04 2.34 2.49 1lwfB1 GLY 45 H -0.05 0.25 -1.18 -0.55 8.43 6.90 1lwfB1 GLY 45 HA2 -0.04 0.13 0.34 -0.51 4.01 3.93 1lwfB1 GLY 45 HA3 -0.02 -0.01 0.48 -0.51 4.01 3.95 1lwfB1 LYS 46 H -0.12 0.41 -0.07 -0.55 8.42 8.09 1lwfB1 LYS 46 HA -0.08 0.10 0.43 -0.75 4.32 4.02 1lwfB1 LYS 46 HB2 -0.33 -0.07 0.04 -0.04 1.87 1.47 1lwfB1 LYS 46 HB3 -0.39 -0.08 0.02 -0.04 1.79 1.30 1lwfB1 LYS 46 HG2 -0.13 0.02 -0.04 -0.04 1.46 1.27 1lwfB1 LYS 46 HG3 -0.26 -0.10 0.01 -0.04 1.46 1.07 1lwfB1 LYS 46 HD2 -0.10 -0.02 0.03 -0.04 1.69 1.57 1lwfB1 LYS 46 HD3 -0.03 0.10 -0.11 -0.04 1.68 1.60 1lwfB1 LYS 46 HE2 0.06 0.13 -0.02 -0.04 2.99 3.12 1lwfB1 LYS 46 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.90 1lwfB1 ILE 47 H -0.19 0.36 -0.10 -0.55 8.25 7.77 1lwfB1 ILE 47 HA -0.13 0.21 0.83 -0.75 4.18 4.34 1lwfB1 ILE 47 HB -0.22 -0.01 -0.09 -0.04 1.89 1.53 1lwfB1 ILE 47 HG12 -0.37 -0.11 -0.31 -0.04 1.49 0.66 1lwfB1 ILE 47 HG13 -0.32 0.04 -0.51 -0.04 1.21 0.38 1lwfB1 ILE 47 HG23 -0.64 -0.03 -0.30 -0.04 0.93 -0.09 1lwfB1 ILE 47 HD13 -0.94 0.02 -0.18 -0.04 0.88 -0.26 1lwfB1 SER 48 H -0.00 0.47 0.24 -0.55 8.46 8.63 1lwfB1 SER 48 HA 0.06 0.07 0.73 -0.75 4.49 4.60 1lwfB1 SER 48 HB2 0.00 -0.01 0.05 -0.04 3.95 3.96 1lwfB1 SER 48 HB3 -0.00 0.11 -0.19 -0.04 3.93 3.81 1lwfB1 LYS 49 H 0.06 0.07 0.15 -0.55 8.42 8.14 1lwfB1 LYS 49 HA -0.24 0.34 0.67 -0.75 4.32 4.34 1lwfB1 LYS 49 HB2 -0.08 -0.06 0.09 -0.04 1.87 1.78 1lwfB1 LYS 49 HB3 -0.19 0.06 0.13 -0.04 1.79 1.74 1lwfB1 LYS 49 HG2 -0.43 0.05 0.03 -0.04 1.46 1.07 1lwfB1 LYS 49 HG3 0.02 -0.05 0.09 -0.04 1.46 1.47 1lwfB1 LYS 49 HD2 -0.08 -0.02 0.02 -0.04 1.69 1.57 1lwfB1 LYS 49 HD3 -0.17 0.01 0.03 -0.04 1.68 1.50 1lwfB1 LYS 49 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1lwfB1 LYS 49 HE3 -0.05 -0.03 0.00 -0.04 2.99 2.88 1lwfB1 ILE 50 H -0.19 0.36 0.18 -0.55 8.25 8.05 1lwfB1 ILE 50 HA -0.07 0.18 0.98 -0.75 4.18 4.51 1lwfB1 ILE 50 HB -0.07 -0.06 0.04 -0.04 1.89 1.76 1lwfB1 ILE 50 HG12 -0.17 -0.02 -0.36 -0.04 1.49 0.89 1lwfB1 ILE 50 HG13 -0.13 0.03 -0.23 -0.04 1.21 0.85 1lwfB1 ILE 50 HG23 -0.05 0.04 -0.29 -0.04 0.93 0.59 1lwfB1 ILE 50 HD13 -0.08 0.02 -0.18 -0.04 0.88 0.60 1lwfB1 GLY 51 H -0.07 0.09 0.12 -0.55 8.43 8.02 1lwfB1 GLY 51 HA2 -0.07 0.19 0.61 -0.51 4.01 4.23 1lwfB1 GLY 51 HA3 -0.06 -0.03 0.34 -0.51 4.01 3.74 1lwfB1 PRO 52 HA -0.07 0.22 0.44 -0.51 4.44 4.52 1lwfB1 PRO 52 HB2 -0.06 0.03 0.04 -0.04 2.28 2.25 1lwfB1 PRO 52 HB3 -0.06 0.03 0.11 -0.04 2.02 2.06 1lwfB1 PRO 52 HG2 -0.05 0.03 -0.04 -0.04 2.03 1.92 1lwfB1 PRO 52 HG3 -0.05 0.03 0.05 -0.04 2.03 2.02 1lwfB1 PRO 52 HD2 -0.05 0.04 0.21 -0.04 3.68 3.83 1lwfB1 PRO 52 HD3 -0.06 0.16 0.21 -0.04 3.65 3.92 1lwfB1 GLU 53 H -0.06 -0.01 -0.43 -0.55 8.60 7.55 1lwfB1 GLU 53 HA -0.07 0.11 0.42 -0.75 4.29 4.00 1lwfB1 GLU 53 HB2 -0.05 0.01 0.10 -0.04 2.09 2.11 1lwfB1 GLU 53 HB3 -0.05 -0.05 0.04 -0.04 1.99 1.90 1lwfB1 GLU 53 HG2 -0.06 0.08 -0.29 -0.04 2.34 2.03 1lwfB1 GLU 53 HG3 -0.04 -0.01 -0.04 -0.04 2.34 2.20 1lwfB1 ASN 54 H -0.08 0.39 -0.50 -0.55 8.53 7.78 1lwfB1 ASN 54 HA -0.15 0.11 0.76 -0.75 4.76 4.72 1lwfB1 ASN 54 HB2 -0.06 -0.12 0.02 -0.04 2.88 2.68 1lwfB1 ASN 54 HB3 -0.07 0.13 0.11 -0.04 2.79 2.91 1lwfB1 ASN 54 HD21 0.10 0.54 0.15 -0.04 7.03 7.77 1lwfB1 ASN 54 HD22 -0.01 -0.13 0.03 -0.04 7.74 7.59 1lwfB1 PRO 55 HA -0.16 0.18 0.66 -0.51 4.44 4.61 1lwfB1 PRO 55 HB2 -0.22 -0.01 0.04 -0.04 2.28 2.04 1lwfB1 PRO 55 HB3 -0.19 0.01 -0.00 -0.04 2.02 1.79 1lwfB1 PRO 55 HG2 -1.16 0.04 -0.04 -0.04 2.03 0.83 1lwfB1 PRO 55 HG3 -0.39 -0.01 0.04 -0.04 2.03 1.63 1lwfB1 PRO 55 HD2 -0.63 0.02 0.22 -0.04 3.68 3.25 1lwfB1 PRO 55 HD3 -0.27 0.37 0.21 -0.04 3.65 3.92 1lwfB1 TYR 56 H -0.36 0.01 -0.12 -0.55 8.29 7.26 1lwfB1 TYR 56 HA 0.03 0.18 0.64 -0.75 4.56 4.66 1lwfB1 TYR 56 HB2 0.03 0.03 -0.00 -0.04 3.06 3.07 1lwfB1 TYR 56 HB3 0.07 0.16 0.11 -0.04 2.98 3.27 1lwfB1 TYR 56 HD2 0.02 0.21 -0.23 -0.04 7.15 7.10 1lwfB1 TYR 56 HE2 -0.00 -0.00 -0.01 -0.04 6.85 6.80 1lwfB1 ASN 57 H 0.17 0.49 0.12 -0.55 8.53 8.76 1lwfB1 ASN 57 HA 0.09 0.22 0.33 -0.75 4.76 4.64 1lwfB1 ASN 57 HB2 0.02 0.08 -0.38 -0.04 2.88 2.56 1lwfB1 ASN 57 HB3 0.03 0.12 -0.19 -0.04 2.79 2.70 1lwfB1 ASN 57 HD21 -0.06 -0.14 -0.17 -0.04 7.03 6.62 1lwfB1 ASN 57 HD22 -0.04 0.39 -0.31 -0.04 7.74 7.74 1lwfB1 THR 58 H 0.05 0.29 0.25 -0.55 8.28 8.31 1lwfB1 THR 58 HA -0.02 0.03 0.71 -0.75 4.39 4.35 1lwfB1 THR 58 HB -0.08 0.09 -0.05 -0.04 4.32 4.25 1lwfB1 THR 58 HG23 -0.40 0.04 -0.24 -0.04 1.22 0.58 1lwfB1 PRO 59 HA -0.52 0.04 0.58 -0.51 4.44 4.03 1lwfB1 PRO 59 HB2 -0.78 -0.06 0.08 -0.04 2.28 1.48 1lwfB1 PRO 59 HB3 -2.07 -0.01 0.16 -0.04 2.02 0.06 1lwfB1 PRO 59 HG2 0.17 -0.01 0.10 -0.04 2.03 2.24 1lwfB1 PRO 59 HG3 -0.18 0.27 -0.05 -0.04 2.03 2.02 1lwfB1 PRO 59 HD2 -0.06 0.15 0.28 -0.04 3.68 4.01 1lwfB1 PRO 59 HD3 -0.03 0.10 0.19 -0.04 3.65 3.87 1lwfB1 VAL 60 H -0.45 0.24 0.33 -0.55 8.24 7.81 1lwfB1 VAL 60 HA -0.14 0.23 1.03 -0.75 4.13 4.49 1lwfB1 VAL 60 HB -0.17 -0.00 0.03 -0.04 2.12 1.93 1lwfB1 VAL 60 HG13 -0.36 0.02 -0.20 -0.04 0.97 0.39 1lwfB1 VAL 60 HG23 0.02 -0.02 -0.12 -0.04 0.95 0.79 1lwfB1 PHE 61 H -0.12 0.64 0.37 -0.55 8.34 8.68 1lwfB1 PHE 61 HA -0.07 0.07 0.41 -0.75 4.62 4.28 1lwfB1 PHE 61 HB2 0.05 -0.08 0.14 -0.04 3.15 3.21 1lwfB1 PHE 61 HB3 0.10 0.17 -0.02 -0.04 3.06 3.27 1lwfB1 PHE 61 HD2 -0.10 -0.03 -0.29 -0.04 7.28 6.82 1lwfB1 PHE 61 HE2 0.03 0.00 -0.21 -0.04 7.38 7.16 1lwfB1 PHE 61 HZ 0.16 0.02 -0.18 -0.04 7.32 7.27 1lwfB1 ALA 62 H 0.13 0.20 0.15 -0.55 8.40 8.33 1lwfB1 ALA 62 HA -0.11 0.23 1.09 -0.75 4.34 4.80 1lwfB1 ALA 62 HB3 -0.02 -0.02 -0.07 -0.04 1.41 1.26 1lwfB1 ILE 63 H 0.04 0.51 0.22 -0.55 8.25 8.47 1lwfB1 ILE 63 HA 0.23 0.23 0.83 -0.75 4.18 4.72 1lwfB1 ILE 63 HB 0.10 0.27 0.05 -0.04 1.89 2.27 1lwfB1 ILE 63 HG12 -0.00 -0.06 -0.54 -0.04 1.49 0.84 1lwfB1 ILE 63 HG13 0.03 -0.06 -0.34 -0.04 1.21 0.80 1lwfB1 ILE 63 HG23 0.10 -0.01 -0.27 -0.04 0.93 0.71 1lwfB1 ILE 63 HD13 -0.06 0.04 -0.25 -0.04 0.88 0.57 1lwfB1 LYS 64 H -0.03 0.43 0.03 -0.55 8.42 8.29 1lwfB1 LYS 64 HA -0.10 0.12 0.58 -0.75 4.32 4.16 1lwfB1 LYS 64 HB2 -0.29 -0.03 -0.09 -0.04 1.87 1.42 1lwfB1 LYS 64 HB3 -0.30 0.12 -0.23 -0.04 1.79 1.34 1lwfB1 LYS 64 HG2 -0.68 0.01 -0.43 -0.04 1.46 0.32 1lwfB1 LYS 64 HG3 -0.95 -0.04 -0.27 -0.04 1.46 0.16 1lwfB1 LYS 64 HD2 -0.59 -0.00 -0.28 -0.04 1.69 0.77 1lwfB1 LYS 64 HD3 -0.86 0.03 -0.91 -0.04 1.68 -0.10 1lwfB1 LYS 64 HE2 -1.30 0.15 -0.08 -0.04 2.99 1.72 1lwfB1 LYS 64 HE3 -3.62 -0.09 -0.16 -0.04 2.99 -0.93 1lwfB1 LYS 65 H -0.09 0.14 0.02 -0.55 8.42 7.94 1lwfB1 LYS 65 HA -0.11 0.15 0.64 -0.75 4.32 4.24 1lwfB1 LYS 65 HB2 -0.09 -0.05 0.14 -0.04 1.87 1.83 1lwfB1 LYS 65 HB3 -0.10 0.07 0.07 -0.04 1.79 1.78 1lwfB1 LYS 65 HG2 -0.17 0.35 0.02 -0.04 1.46 1.62 1lwfB1 LYS 65 HG3 -0.11 -0.10 -0.12 -0.04 1.46 1.09 1lwfB1 LYS 65 HD2 -0.10 -0.04 -0.09 -0.04 1.69 1.42 1lwfB1 LYS 65 HD3 -0.10 -0.01 -0.01 -0.04 1.68 1.52 1lwfB1 LYS 65 HE2 -0.15 0.05 0.00 -0.04 2.99 2.85 1lwfB1 LYS 65 HE3 -0.22 0.10 -0.03 -0.04 2.99 2.80 1lwfB1 LYS 66 H -0.08 0.22 0.10 -0.55 8.42 8.10 1lwfB1 LYS 66 HA -0.11 0.24 0.40 -0.75 4.32 4.09 1lwfB1 LYS 66 HB2 -0.08 0.01 0.18 -0.04 1.87 1.94 1lwfB1 LYS 66 HB3 -0.07 0.06 0.14 -0.04 1.79 1.88 1lwfB1 LYS 66 HG2 -0.03 0.02 0.08 -0.04 1.46 1.48 1lwfB1 LYS 66 HG3 -0.04 -0.00 0.02 -0.04 1.46 1.39 1lwfB1 LYS 66 HD2 -0.03 -0.01 0.07 -0.04 1.69 1.68 1lwfB1 LYS 66 HD3 -0.04 -0.00 0.09 -0.04 1.68 1.68 1lwfB1 LYS 66 HE2 0.00 0.02 0.04 -0.04 2.99 3.01 1lwfB1 LYS 66 HE3 -0.00 -0.02 0.04 -0.04 2.99 2.96 1lwfB1 ASN 67 H -0.08 0.79 -1.32 -0.55 8.53 7.37 1lwfB1 ASN 67 HA -0.05 0.09 0.52 -0.75 4.76 4.57 1lwfB1 ASN 67 HB2 -0.07 0.01 -0.04 -0.04 2.88 2.74 1lwfB1 ASN 67 HB3 -0.05 0.00 0.09 -0.04 2.79 2.79 1lwfB1 ASN 67 HD21 -0.08 0.03 -0.02 -0.04 7.03 6.91 1lwfB1 ASN 67 HD22 -0.07 0.01 -0.00 -0.04 7.74 7.64 1lwfB1 SER 68 H -0.09 0.29 0.05 -0.55 8.46 8.16 1lwfB1 SER 68 HA -0.07 0.09 0.47 -0.75 4.49 4.24 1lwfB1 SER 68 HB2 -0.07 -0.15 0.19 -0.04 3.95 3.88 1lwfB1 SER 68 HB3 -0.07 0.07 -0.18 -0.04 3.93 3.71 1lwfB1 THR 69 H -0.10 0.01 0.20 -0.55 8.28 7.84 1lwfB1 THR 69 HA -0.22 0.22 0.79 -0.75 4.39 4.43 1lwfB1 THR 69 HB -0.12 0.03 0.08 -0.04 4.32 4.27 1lwfB1 THR 69 HG23 -0.07 0.01 -0.11 -0.04 1.22 1.01 1lwfB1 ARG 70 H -0.11 -0.15 0.14 -0.55 8.46 7.80 1lwfB1 ARG 70 HA -0.04 0.08 0.56 -0.75 4.34 4.18 1lwfB1 ARG 70 HB2 0.03 0.04 0.09 -0.04 1.90 2.03 1lwfB1 ARG 70 HB3 -0.02 -0.06 0.11 -0.04 1.80 1.79 1lwfB1 ARG 70 HG2 -0.04 -0.09 0.00 -0.04 1.67 1.50 1lwfB1 ARG 70 HG3 0.00 0.13 -0.48 -0.04 1.67 1.27 1lwfB1 ARG 70 HD2 0.02 0.05 -0.07 -0.04 3.22 3.18 1lwfB1 ARG 70 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 1lwfB1 TRP 71 H 0.29 0.06 0.15 -0.55 7.97 7.92 1lwfB1 TRP 71 HA -0.03 0.24 0.61 -0.75 4.62 4.69 1lwfB1 TRP 71 HB2 -0.02 -0.06 0.04 -0.04 3.23 3.14 1lwfB1 TRP 71 HB3 -0.03 0.04 -0.08 -0.04 3.23 3.13 1lwfB1 TRP 71 HD1 -0.01 -0.05 0.06 -0.04 7.22 7.18 1lwfB1 TRP 71 HE1 -0.01 -0.04 -0.01 -0.04 10.20 10.10 1lwfB1 TRP 71 HE3 -0.03 0.09 -0.35 -0.04 7.59 7.26 1lwfB1 TRP 71 HZ2 -0.01 -0.06 -0.07 -0.04 7.44 7.25 1lwfB1 TRP 71 HZ3 -0.02 0.15 -0.11 -0.04 7.13 7.11 1lwfB1 TRP 71 HH2 -0.02 -0.04 -0.07 -0.04 7.19 7.01 1lwfB1 ARG 72 H 0.22 0.89 0.33 -0.55 8.46 9.36 1lwfB1 ARG 72 HA 0.08 0.12 0.89 -0.75 4.34 4.68 1lwfB1 ARG 72 HB2 0.02 0.01 -0.14 -0.04 1.90 1.75 1lwfB1 ARG 72 HB3 0.02 -0.03 -0.09 -0.04 1.80 1.65 1lwfB1 ARG 72 HG2 -0.01 0.05 -0.33 -0.04 1.67 1.35 1lwfB1 ARG 72 HG3 0.03 -0.01 0.01 -0.04 1.67 1.66 1lwfB1 ARG 72 HD2 -0.01 0.01 -0.07 -0.04 3.22 3.11 1lwfB1 ARG 72 HD3 -0.04 -0.06 -0.13 -0.04 3.22 2.95 1lwfB1 LYS 73 H 0.04 0.14 0.11 -0.55 8.42 8.16 1lwfB1 LYS 73 HA -0.07 0.17 0.74 -0.75 4.32 4.40 1lwfB1 LYS 73 HB2 -0.03 -0.01 0.00 -0.04 1.87 1.79 1lwfB1 LYS 73 HB3 0.01 -0.02 0.10 -0.04 1.79 1.84 1lwfB1 LYS 73 HG2 -0.10 -0.00 -0.49 -0.04 1.46 0.83 1lwfB1 LYS 73 HG3 -0.14 0.02 -0.09 -0.04 1.46 1.22 1lwfB1 LYS 73 HD2 -0.13 0.00 -0.14 -0.04 1.69 1.38 1lwfB1 LYS 73 HD3 -0.05 -0.01 -0.10 -0.04 1.68 1.47 1lwfB1 LYS 73 HE2 -0.07 -0.04 -0.21 -0.04 2.99 2.64 1lwfB1 LYS 73 HE3 -0.64 0.03 -0.18 -0.04 2.99 2.16 1lwfB1 LEU 74 H -0.27 0.76 0.37 -0.55 8.37 8.68 1lwfB1 LEU 74 HA -0.10 0.13 0.86 -0.75 4.35 4.49 1lwfB1 LEU 74 HB2 -0.23 -0.01 -0.28 -0.04 1.64 1.08 1lwfB1 LEU 74 HB3 -0.96 -0.05 -0.11 -0.04 1.64 0.48 1lwfB1 LEU 74 HG -0.10 -0.04 -0.47 -0.04 1.64 0.98 1lwfB1 LEU 74 HD13 0.10 -0.03 -0.05 -0.04 0.93 0.91 1lwfB1 LEU 74 HD23 0.11 -0.01 -0.21 -0.04 0.89 0.74 1lwfB1 VAL 75 H -0.04 0.24 0.12 -0.55 8.24 8.00 1lwfB1 VAL 75 HA -0.21 0.23 1.03 -0.75 4.13 4.43 1lwfB1 VAL 75 HB -0.37 0.03 0.04 -0.04 2.12 1.78 1lwfB1 VAL 75 HG13 -0.91 0.02 -0.23 -0.04 0.97 -0.19 1lwfB1 VAL 75 HG23 -0.30 -0.01 -0.20 -0.04 0.95 0.40 1lwfB1 ASP 76 H -0.11 0.80 0.19 -0.55 8.40 8.73 1lwfB1 ASP 76 HA 0.19 0.12 0.68 -0.75 4.63 4.86 1lwfB1 ASP 76 HB2 0.45 0.02 0.00 -0.04 2.71 3.14 1lwfB1 ASP 76 HB3 0.11 0.06 0.26 -0.04 2.70 3.10 1lwfB1 PHE 77 H 0.17 0.46 0.03 -0.55 8.34 8.44 1lwfB1 PHE 77 HA 0.09 0.12 0.47 -0.75 4.62 4.54 1lwfB1 PHE 77 HB2 0.17 0.21 -0.00 -0.04 3.15 3.49 1lwfB1 PHE 77 HB3 0.22 -0.15 0.11 -0.04 3.06 3.21 1lwfB1 PHE 77 HD2 0.06 0.02 -0.11 -0.04 7.28 7.21 1lwfB1 PHE 77 HE2 -0.11 0.09 -0.08 -0.04 7.38 7.23 1lwfB1 PHE 77 HZ -0.26 0.04 -0.07 -0.04 7.32 6.99 1lwfB1 ARG 78 H 0.18 0.13 -0.46 -0.55 8.46 7.75 1lwfB1 ARG 78 HA 0.13 0.07 0.34 -0.75 4.34 4.13 1lwfB1 ARG 78 HB2 0.04 -0.04 0.08 -0.04 1.90 1.94 1lwfB1 ARG 78 HB3 -0.01 0.03 -0.01 -0.04 1.80 1.78 1lwfB1 ARG 78 HG2 0.06 0.08 0.08 -0.04 1.67 1.85 1lwfB1 ARG 78 HG3 0.10 -0.11 0.04 -0.04 1.67 1.67 1lwfB1 ARG 78 HD2 -0.25 -0.05 -0.08 -0.04 3.22 2.80 1lwfB1 ARG 78 HD3 -0.21 0.24 -0.13 -0.04 3.22 3.08 1lwfB1 GLU 79 H 0.10 0.17 -0.17 -0.55 8.60 8.15 1lwfB1 GLU 79 HA 0.06 0.06 0.43 -0.75 4.29 4.08 1lwfB1 GLU 79 HB2 0.09 0.03 0.19 -0.04 2.09 2.35 1lwfB1 GLU 79 HB3 0.07 0.05 0.03 -0.04 1.99 2.10 1lwfB1 GLU 79 HG2 0.06 -0.03 0.08 -0.04 2.34 2.41 1lwfB1 GLU 79 HG3 0.07 -0.01 0.08 -0.04 2.34 2.43 1lwfB1 LEU 80 H 0.20 0.07 -0.09 -0.55 8.37 8.00 1lwfB1 LEU 80 HA 0.10 0.05 0.39 -0.75 4.35 4.14 1lwfB1 LEU 80 HB2 0.24 0.05 0.12 -0.04 1.64 2.01 1lwfB1 LEU 80 HB3 0.43 -0.00 0.17 -0.04 1.64 2.20 1lwfB1 LEU 80 HG 0.32 -0.04 -0.34 -0.04 1.64 1.55 1lwfB1 LEU 80 HD13 0.02 0.02 -0.03 -0.04 0.93 0.89 1lwfB1 LEU 80 HD23 -0.30 0.01 -0.11 -0.04 0.89 0.45 1lwfB1 ASN 81 H 0.26 0.83 -0.04 -0.55 8.53 9.03 1lwfB1 ASN 81 HA 0.22 -0.07 0.43 -0.75 4.76 4.58 1lwfB1 ASN 81 HB2 0.13 0.14 0.10 -0.04 2.88 3.20 1lwfB1 ASN 81 HB3 0.07 -0.01 0.03 -0.04 2.79 2.85 1lwfB1 ASN 81 HD21 0.26 0.23 0.01 -0.04 7.03 7.49 1lwfB1 ASN 81 HD22 0.18 -0.01 -0.12 -0.04 7.74 7.75 1lwfB1 LYS 82 H 0.09 0.49 -0.19 -0.55 8.42 8.25 1lwfB1 LYS 82 HA 0.03 0.01 0.48 -0.75 4.32 4.08 1lwfB1 LYS 82 HB2 0.04 0.19 0.26 -0.04 1.87 2.31 1lwfB1 LYS 82 HB3 0.02 -0.06 0.03 -0.04 1.79 1.73 1lwfB1 LYS 82 HG2 0.01 -0.06 0.05 -0.04 1.46 1.42 1lwfB1 LYS 82 HG3 0.02 -0.03 0.06 -0.04 1.46 1.47 1lwfB1 LYS 82 HD2 -0.00 -0.08 -0.02 -0.04 1.69 1.55 1lwfB1 LYS 82 HD3 0.03 0.23 -0.09 -0.04 1.68 1.82 1lwfB1 LYS 82 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 1lwfB1 LYS 82 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.91 1lwfB1 ARG 83 H 0.06 0.37 -0.20 -0.55 8.46 8.14 1lwfB1 ARG 83 HA 0.00 0.07 0.60 -0.75 4.34 4.26 1lwfB1 ARG 83 HB2 -0.01 0.04 0.10 -0.04 1.90 2.00 1lwfB1 ARG 83 HB3 -0.04 -0.09 0.15 -0.04 1.80 1.78 1lwfB1 ARG 83 HG2 0.00 -0.07 -0.04 -0.04 1.67 1.53 1lwfB1 ARG 83 HG3 0.03 0.29 0.08 -0.04 1.67 2.03 1lwfB1 ARG 83 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.11 1lwfB1 ARG 83 HD3 -0.03 0.02 0.05 -0.04 3.22 3.23 1lwfB1 THR 84 H 0.07 0.41 -0.53 -0.55 8.28 7.68 1lwfB1 THR 84 HA 0.09 0.00 0.95 -0.75 4.39 4.68 1lwfB1 THR 84 HB 0.13 0.08 0.17 -0.04 4.32 4.66 1lwfB1 THR 84 HG23 0.18 0.02 -0.08 -0.04 1.22 1.30 1lwfB1 GLN 85 H -0.04 0.27 0.28 -0.55 8.47 8.43 1lwfB1 GLN 85 HA -0.16 -0.05 0.34 -0.75 4.36 3.75 1lwfB1 GLN 85 HB2 -0.22 -0.06 0.13 -0.04 2.15 1.96 1lwfB1 GLN 85 HB3 -0.09 0.08 0.08 -0.04 2.02 2.04 1lwfB1 GLN 85 HG2 -0.09 0.00 0.11 -0.04 2.40 2.39 1lwfB1 GLN 85 HG3 -0.61 0.09 -0.35 -0.04 2.39 1.48 1lwfB1 GLN 85 HE21 0.11 0.03 0.07 -0.04 6.97 7.14 1lwfB1 GLN 85 HE22 0.30 -0.03 0.01 -0.04 7.69 7.92 1lwfB1 ASP 86 H -0.34 0.01 0.13 -0.55 8.40 7.66 1lwfB1 ASP 86 HA -0.83 0.27 0.90 -0.75 4.63 4.21 1lwfB1 ASP 86 HB2 -0.20 -0.03 0.12 -0.04 2.71 2.56 1lwfB1 ASP 86 HB3 -0.20 -0.01 0.16 -0.04 2.70 2.61 1lwfB1 PHE 87 H -0.12 0.14 0.06 -0.55 8.34 7.87 1lwfB1 PHE 87 HA -0.04 0.17 0.46 -0.75 4.62 4.46 1lwfB1 PHE 87 HB2 -0.06 0.01 0.02 -0.04 3.15 3.09 1lwfB1 PHE 87 HB3 -0.05 0.02 0.04 -0.04 3.06 3.03 1lwfB1 PHE 87 HD2 -0.09 -0.02 -0.07 -0.04 7.28 7.05 1lwfB1 PHE 87 HE2 -0.19 -0.03 -0.11 -0.04 7.38 7.02 1lwfB1 PHE 87 HZ -0.33 -0.08 -0.12 -0.04 7.32 6.75 1lwfB1 HIS 96 HA -0.38 -0.05 0.23 -0.75 4.63 3.68 1lwfB1 HIS 96 HB2 -0.13 -0.01 0.06 -0.04 3.26 3.14 1lwfB1 HIS 96 HB3 -0.08 -0.05 0.04 -0.04 3.20 3.06 1lwfB1 HIS 96 HD2 -0.12 -0.13 -0.23 -0.04 6.97 6.45 1lwfB1 HIS 96 HE1 -0.37 0.10 -0.08 -0.04 7.75 7.36 1lwfB1 PRO 97 HA -0.24 0.13 0.81 -0.51 4.44 4.64 1lwfB1 PRO 97 HB2 -0.18 -0.23 0.07 -0.04 2.28 1.90 1lwfB1 PRO 97 HB3 -0.15 0.10 0.08 -0.04 2.02 2.02 1lwfB1 PRO 97 HG2 -0.40 -0.04 0.12 -0.04 2.03 1.66 1lwfB1 PRO 97 HG3 -0.15 0.03 0.02 -0.04 2.03 1.89 1lwfB1 PRO 97 HD2 -0.97 0.16 0.17 -0.04 3.68 2.99 1lwfB1 PRO 97 HD3 -0.27 0.15 0.13 -0.04 3.65 3.62 1lwfB1 ALA 98 H -0.16 0.18 0.18 -0.55 8.40 8.05 1lwfB1 ALA 98 HA -0.17 0.28 0.48 -0.75 4.34 4.17 1lwfB1 ALA 98 HB3 -0.06 0.01 0.11 -0.04 1.41 1.42 1lwfB1 GLY 99 H -0.18 -0.06 -0.66 -0.55 8.43 6.99 1lwfB1 GLY 99 HA2 -0.08 0.09 0.29 -0.51 4.01 3.80 1lwfB1 GLY 99 HA3 -0.09 0.03 0.25 -0.51 4.01 3.69 1lwfB1 LEU 100 H -0.10 0.19 -0.04 -0.55 8.37 7.88 1lwfB1 LEU 100 HA -0.05 -0.06 0.27 -0.75 4.35 3.75 1lwfB1 LEU 100 HB2 0.01 -0.02 -0.09 -0.04 1.64 1.50 1lwfB1 LEU 100 HB3 0.01 -0.05 0.01 -0.04 1.64 1.58 1lwfB1 LEU 100 HG -0.04 0.16 -0.33 -0.04 1.64 1.38 1lwfB1 LEU 100 HD13 0.12 0.00 -0.12 -0.04 0.93 0.89 1lwfB1 LEU 100 HD23 -0.24 -0.06 -0.03 -0.04 0.89 0.51 1lwfB1 LYS 101 H -0.14 0.11 -0.87 -0.55 8.42 6.97 1lwfB1 LYS 101 HA -0.14 0.00 0.15 -0.75 4.32 3.58 1lwfB1 LYS 101 HB2 -0.14 0.18 0.05 -0.04 1.87 1.93 1lwfB1 LYS 101 HB3 -0.12 0.28 -0.03 -0.04 1.79 1.88 1lwfB1 LYS 101 HG2 -0.12 -0.03 -0.14 -0.04 1.46 1.13 1lwfB1 LYS 101 HG3 -0.18 -0.06 0.06 -0.04 1.46 1.23 1lwfB1 LYS 101 HD2 -0.16 -0.08 0.00 -0.04 1.69 1.41 1lwfB1 LYS 101 HD3 -0.23 0.25 0.08 -0.04 1.68 1.74 1lwfB1 LYS 101 HE2 -0.10 0.03 0.13 -0.04 2.99 3.01 1lwfB1 LYS 101 HE3 -0.06 -0.06 0.02 -0.04 2.99 2.85 1lwfB1 LYS 102 H -0.11 0.64 -0.41 -0.55 8.42 7.99 1lwfB1 LYS 102 HA -0.12 0.15 0.84 -0.75 4.32 4.43 1lwfB1 LYS 102 HB2 -0.07 0.09 0.03 -0.04 1.87 1.87 1lwfB1 LYS 102 HB3 -0.07 -0.08 -0.04 -0.04 1.79 1.56 1lwfB1 LYS 102 HG2 -0.05 -0.10 -0.03 -0.04 1.46 1.24 1lwfB1 LYS 102 HG3 -0.07 0.02 0.07 -0.04 1.46 1.44 1lwfB1 LYS 102 HD2 -0.05 0.06 -0.04 -0.04 1.69 1.62 1lwfB1 LYS 102 HD3 -0.04 0.01 -0.03 -0.04 1.68 1.58 1lwfB1 LYS 102 HE2 -0.03 -0.06 -0.02 -0.04 2.99 2.85 1lwfB1 LYS 102 HE3 -0.03 -0.01 -0.00 -0.04 2.99 2.91 1lwfB1 LYS 103 H -0.09 0.10 -0.05 -0.55 8.42 7.83 1lwfB1 LYS 103 HA -0.06 -0.08 0.18 -0.75 4.32 3.60 1lwfB1 LYS 103 HB2 -0.07 0.18 -0.07 -0.04 1.87 1.86 1lwfB1 LYS 103 HB3 -0.05 -0.06 -0.12 -0.04 1.79 1.51 1lwfB1 LYS 103 HG2 -0.05 0.06 -0.26 -0.04 1.46 1.17 1lwfB1 LYS 103 HG3 -0.01 -0.06 -0.19 -0.04 1.46 1.17 1lwfB1 LYS 103 HD2 0.00 -0.16 -0.41 -0.04 1.69 1.08 1lwfB1 LYS 103 HD3 -0.03 -0.00 -0.16 -0.04 1.68 1.45 1lwfB1 LYS 103 HE2 -0.02 -0.00 -0.20 -0.04 2.99 2.72 1lwfB1 LYS 103 HE3 0.00 0.02 -0.15 -0.04 2.99 2.83 1lwfB1 LYS 104 H -0.06 0.05 0.03 -0.55 8.42 7.88 1lwfB1 LYS 104 HA -0.07 0.10 0.58 -0.75 4.32 4.17 1lwfB1 LYS 104 HB2 -0.05 -0.06 0.20 -0.04 1.87 1.92 1lwfB1 LYS 104 HB3 -0.06 0.10 0.29 -0.04 1.79 2.07 1lwfB1 LYS 104 HG2 -0.04 -0.01 -0.09 -0.04 1.46 1.28 1lwfB1 LYS 104 HG3 -0.05 -0.02 0.10 -0.04 1.46 1.44 1lwfB1 LYS 104 HD2 -0.03 -0.02 0.07 -0.04 1.69 1.67 1lwfB1 LYS 104 HD3 -0.03 0.19 -0.13 -0.04 1.68 1.67 1lwfB1 LYS 104 HE2 -0.04 -0.07 0.02 -0.04 2.99 2.86 1lwfB1 LYS 104 HE3 -0.04 0.01 0.04 -0.04 2.99 2.95 1lwfB1 SER 105 H -0.13 0.26 0.13 -0.55 8.46 8.18 1lwfB1 SER 105 HA -0.12 0.42 0.86 -0.75 4.49 4.90 1lwfB1 SER 105 HB2 -0.48 -0.06 0.02 -0.04 3.95 3.39 1lwfB1 SER 105 HB3 -0.33 -0.04 0.02 -0.04 3.93 3.54 1lwfB1 VAL 106 H -0.15 0.45 0.20 -0.55 8.24 8.19 1lwfB1 VAL 106 HA 0.09 0.33 1.04 -0.75 4.13 4.83 1lwfB1 VAL 106 HB 0.05 -0.04 -0.09 -0.04 2.12 2.00 1lwfB1 VAL 106 HG13 0.22 -0.02 -0.35 -0.04 0.97 0.78 1lwfB1 VAL 106 HG23 0.01 -0.01 -0.30 -0.04 0.95 0.62 1lwfB1 THR 107 H 0.16 0.56 0.33 -0.55 8.28 8.78 1lwfB1 THR 107 HA 0.07 0.21 0.95 -0.75 4.39 4.86 1lwfB1 THR 107 HB 0.06 -0.01 0.09 -0.04 4.32 4.42 1lwfB1 THR 107 HG23 0.00 0.03 0.01 -0.04 1.22 1.22 1lwfB1 VAL 108 H -0.01 0.20 0.16 -0.55 8.24 8.05 1lwfB1 VAL 108 HA -0.20 0.39 1.06 -0.75 4.13 4.62 1lwfB1 VAL 108 HB -0.07 -0.01 0.04 -0.04 2.12 2.04 1lwfB1 VAL 108 HG13 -0.38 -0.01 -0.16 -0.04 0.97 0.38 1lwfB1 VAL 108 HG23 0.05 0.01 -0.18 -0.04 0.95 0.79 1lwfB1 LEU 109 H -0.22 0.50 0.39 -0.55 8.37 8.49 1lwfB1 LEU 109 HA -0.10 0.18 1.14 -0.75 4.35 4.81 1lwfB1 LEU 109 HB2 -0.12 -0.06 0.02 -0.04 1.64 1.45 1lwfB1 LEU 109 HB3 -0.10 0.02 0.09 -0.04 1.64 1.61 1lwfB1 LEU 109 HG -0.09 0.00 -0.47 -0.04 1.64 1.03 1lwfB1 LEU 109 HD13 -0.11 0.00 -0.31 -0.04 0.93 0.47 1lwfB1 LEU 109 HD23 -0.09 0.01 -1.06 -0.04 0.89 -0.28 1lwfB1 ASP 110 H -0.10 0.20 0.19 -0.55 8.40 8.15 1lwfB1 ASP 110 HA -0.11 0.33 0.95 -0.75 4.63 5.04 1lwfB1 ASP 110 HB2 -0.10 0.02 0.12 -0.04 2.71 2.71 1lwfB1 ASP 110 HB3 -0.09 0.02 0.23 -0.04 2.70 2.82 1lwfB1 VAL 111 H -0.14 0.62 0.21 -0.55 8.24 8.38 1lwfB1 VAL 111 HA -0.18 0.22 0.86 -0.75 4.13 4.27 1lwfB1 VAL 111 HB -0.27 0.00 0.05 -0.04 2.12 1.86 1lwfB1 VAL 111 HG13 -0.13 0.04 -0.26 -0.04 0.97 0.58 1lwfB1 VAL 111 HG23 -0.27 0.01 -0.32 -0.04 0.95 0.34 1lwfB1 GLY 112 H -0.16 0.17 -0.02 -0.55 8.43 7.87 1lwfB1 GLY 112 HA2 -0.14 0.01 0.36 -0.51 4.01 3.72 1lwfB1 GLY 112 HA3 -0.17 0.03 0.32 -0.51 4.01 3.69 1lwfB1 ASP 113 H -0.25 0.06 -0.44 -0.55 8.40 7.22 1lwfB1 ASP 113 HA -0.41 -0.00 0.31 -0.75 4.63 3.78 1lwfB1 ASP 113 HB2 -0.17 0.02 0.00 -0.04 2.71 2.52 1lwfB1 ASP 113 HB3 -0.09 0.07 -0.08 -0.04 2.70 2.56 1lwfB1 ALA 114 H -0.42 0.32 -0.10 -0.55 8.40 7.65 1lwfB1 ALA 114 HA -0.21 0.03 0.33 -0.75 4.34 3.75 1lwfB1 ALA 114 HB3 -1.02 0.01 0.03 -0.04 1.41 0.39 1lwfB1 TYR 115 H -0.89 0.39 -0.35 -0.55 8.29 6.89 1lwfB1 TYR 115 HA -0.18 -0.00 0.36 -0.75 4.56 3.98 1lwfB1 TYR 115 HB2 -0.31 0.05 0.01 -0.04 3.06 2.76 1lwfB1 TYR 115 HB3 0.00 0.02 -0.14 -0.04 2.98 2.83 1lwfB1 TYR 115 HD2 -0.24 -0.01 -0.08 -0.04 7.15 6.78 1lwfB1 TYR 115 HE2 -0.15 -0.07 -0.30 -0.04 6.85 6.29 1lwfB1 PHE 116 H -0.09 0.41 -0.04 -0.55 8.34 8.07 1lwfB1 PHE 116 HA 0.14 0.03 0.35 -0.75 4.62 4.40 1lwfB1 PHE 116 HB2 0.05 0.10 0.08 -0.04 3.15 3.34 1lwfB1 PHE 116 HB3 0.07 -0.04 0.10 -0.04 3.06 3.16 1lwfB1 PHE 116 HD2 0.13 0.10 -0.08 -0.04 7.28 7.39 1lwfB1 PHE 116 HE2 0.21 -0.08 -0.00 -0.04 7.38 7.47 1lwfB1 PHE 116 HZ 0.21 -0.06 -0.01 -0.04 7.32 7.42 1lwfB1 SER 117 H 0.17 0.40 -0.73 -0.55 8.46 7.75 1lwfB1 SER 117 HA 0.16 0.04 0.57 -0.75 4.49 4.51 1lwfB1 SER 117 HB2 0.25 0.12 0.10 -0.04 3.95 4.38 1lwfB1 SER 117 HB3 0.18 -0.08 0.09 -0.04 3.93 4.08 1lwfB1 VAL 118 H 0.25 0.59 0.05 -0.55 8.24 8.58 1lwfB1 VAL 118 HA 0.17 0.25 1.07 -0.75 4.13 4.87 1lwfB1 VAL 118 HB 0.28 -0.05 0.16 -0.04 2.12 2.46 1lwfB1 VAL 118 HG13 0.16 0.05 -0.12 -0.04 0.97 1.01 1lwfB1 VAL 118 HG23 0.33 -0.01 -0.05 -0.04 0.95 1.18 1lwfB1 PRO 119 HA 0.12 0.20 0.62 -0.51 4.44 4.87 1lwfB1 PRO 119 HB2 0.08 -0.02 -0.02 -0.04 2.28 2.28 1lwfB1 PRO 119 HB3 0.08 0.04 0.08 -0.04 2.02 2.18 1lwfB1 PRO 119 HG2 0.09 -0.04 -0.03 -0.04 2.03 2.00 1lwfB1 PRO 119 HG3 0.07 0.04 0.02 -0.04 2.03 2.11 1lwfB1 PRO 119 HD2 0.12 0.06 0.25 -0.04 3.68 4.07 1lwfB1 PRO 119 HD3 0.11 0.24 0.23 -0.04 3.65 4.18 1lwfB1 LEU 120 H 0.11 0.85 0.24 -0.55 8.37 9.03 1lwfB1 LEU 120 HA 0.13 0.09 0.66 -0.75 4.35 4.47 1lwfB1 LEU 120 HB2 0.12 0.13 -0.60 -0.04 1.64 1.26 1lwfB1 LEU 120 HB3 0.10 0.03 -0.28 -0.04 1.64 1.46 1lwfB1 LEU 120 HG 0.04 -0.06 -0.18 -0.04 1.64 1.40 1lwfB1 LEU 120 HD13 -0.01 0.05 -0.20 -0.04 0.93 0.73 1lwfB1 LEU 120 HD23 0.26 -0.07 -0.29 -0.04 0.89 0.75 1lwfB1 ASP 121 H 0.11 0.19 0.03 -0.55 8.40 8.19 1lwfB1 ASP 121 HA 0.08 0.01 0.31 -0.75 4.63 4.28 1lwfB1 ASP 121 HB2 0.08 0.38 -0.00 -0.04 2.71 3.13 1lwfB1 ASP 121 HB3 0.12 -0.04 0.18 -0.04 2.70 2.91 1lwfB1 GLU 122 H 0.06 0.17 0.24 -0.55 8.60 8.52 1lwfB1 GLU 122 HA 0.04 0.16 0.42 -0.75 4.29 4.16 1lwfB1 GLU 122 HB2 0.04 -0.02 0.21 -0.04 2.09 2.28 1lwfB1 GLU 122 HB3 0.03 -0.01 0.04 -0.04 1.99 2.01 1lwfB1 GLU 122 HG2 0.02 0.01 0.05 -0.04 2.34 2.37 1lwfB1 GLU 122 HG3 0.03 0.10 0.12 -0.04 2.34 2.55 1lwfB1 ASP 123 H 0.06 0.08 -0.09 -0.55 8.40 7.90 1lwfB1 ASP 123 HA -0.00 0.03 0.36 -0.75 4.63 4.26 1lwfB1 ASP 123 HB2 0.11 0.07 -0.03 -0.04 2.71 2.82 1lwfB1 ASP 123 HB3 0.05 0.01 0.11 -0.04 2.70 2.83 1lwfB1 PHE 124 H 0.19 0.62 -0.42 -0.55 8.34 8.17 1lwfB1 PHE 124 HA 0.01 0.11 0.78 -0.75 4.62 4.76 1lwfB1 PHE 124 HB2 0.08 -0.02 0.07 -0.04 3.15 3.24 1lwfB1 PHE 124 HB3 -0.00 0.13 0.02 -0.04 3.06 3.17 1lwfB1 PHE 124 HD2 -0.04 0.06 -0.16 -0.04 7.28 7.10 1lwfB1 PHE 124 HE2 -0.72 -0.01 -0.15 -0.04 7.38 6.46 1lwfB1 PHE 124 HZ -0.08 -0.00 -0.12 -0.04 7.32 7.07 1lwfB1 ARG 125 H 0.01 0.52 -0.05 -0.55 8.46 8.40 1lwfB1 ARG 125 HA -0.09 -0.00 0.27 -0.75 4.34 3.76 1lwfB1 ARG 125 HB2 -0.03 0.04 0.12 -0.04 1.90 1.99 1lwfB1 ARG 125 HB3 -0.00 0.02 -0.06 -0.04 1.80 1.72 1lwfB1 ARG 125 HG2 0.06 0.34 0.05 -0.04 1.67 2.09 1lwfB1 ARG 125 HG3 0.07 -0.10 -0.21 -0.04 1.67 1.39 1lwfB1 ARG 125 HD2 0.04 -0.20 0.06 -0.04 3.22 3.07 1lwfB1 ARG 125 HD3 0.02 -0.07 0.03 -0.04 3.22 3.17 1lwfB1 LYS 126 H -0.23 0.20 -0.27 -0.55 8.42 7.57 1lwfB1 LYS 126 HA -0.07 0.03 0.29 -0.75 4.32 3.81 1lwfB1 LYS 126 HB2 -0.03 -0.02 -0.00 -0.04 1.87 1.77 1lwfB1 LYS 126 HB3 -0.15 -0.01 0.06 -0.04 1.79 1.65 1lwfB1 LYS 126 HG2 -0.68 0.02 -0.10 -0.04 1.46 0.66 1lwfB1 LYS 126 HG3 -1.28 -0.02 -0.03 -0.04 1.46 0.09 1lwfB1 LYS 126 HD2 -0.21 -0.05 0.03 -0.04 1.69 1.42 1lwfB1 LYS 126 HD3 -0.46 0.18 0.10 -0.04 1.68 1.46 1lwfB1 LYS 126 HE2 -0.16 -0.02 0.04 -0.04 2.99 2.81 1lwfB1 LYS 126 HE3 0.09 -0.02 0.01 -0.04 2.99 3.02 1lwfB1 TYR 127 H -0.64 0.32 -0.31 -0.55 8.29 7.11 1lwfB1 TYR 127 HA -0.41 -0.00 0.39 -0.75 4.56 3.78 1lwfB1 TYR 127 HB2 -1.12 0.19 0.09 -0.04 3.06 2.18 1lwfB1 TYR 127 HB3 -0.55 -0.06 0.07 -0.04 2.98 2.39 1lwfB1 TYR 127 HD2 -1.21 0.03 0.07 -0.04 7.15 6.00 1lwfB1 TYR 127 HE2 -0.20 -0.04 0.06 -0.04 6.85 6.63 1lwfB1 THR 128 H -0.17 0.47 -0.26 -0.55 8.28 7.77 1lwfB1 THR 128 HA 0.21 0.05 0.47 -0.75 4.39 4.36 1lwfB1 THR 128 HB 0.23 -0.09 0.16 -0.04 4.32 4.58 1lwfB1 THR 128 HG23 -0.40 0.00 -0.04 -0.04 1.22 0.75 1lwfB1 ALA 129 H 0.12 0.26 -0.61 -0.55 8.40 7.62 1lwfB1 ALA 129 HA 0.10 0.16 0.62 -0.75 4.34 4.47 1lwfB1 ALA 129 HB3 0.06 0.00 -0.04 -0.04 1.41 1.39 1lwfB1 PHE 130 H -0.19 0.56 0.41 -0.55 8.34 8.56 1lwfB1 PHE 130 HA -0.03 0.00 0.74 -0.75 4.62 4.57 1lwfB1 PHE 130 HB2 -0.07 -0.02 0.08 -0.04 3.15 3.10 1lwfB1 PHE 130 HB3 -0.02 0.08 -0.21 -0.04 3.06 2.87 1lwfB1 PHE 130 HD2 0.09 0.14 -0.21 -0.04 7.28 7.26 1lwfB1 PHE 130 HE2 -0.05 -0.03 -0.25 -0.04 7.38 7.01 1lwfB1 PHE 130 HZ -0.26 -0.03 -0.20 -0.04 7.32 6.78 1lwfB1 THR 131 H 0.14 0.21 0.14 -0.55 8.28 8.23 1lwfB1 THR 131 HA -0.13 0.35 1.25 -0.75 4.39 5.11 1lwfB1 THR 131 HB -0.04 -0.06 -0.00 -0.04 4.32 4.17 1lwfB1 THR 131 HG23 -0.08 -0.02 -0.52 -0.04 1.22 0.57 1lwfB1 ILE 132 H -0.05 0.79 0.26 -0.55 8.25 8.71 1lwfB1 ILE 132 HA 0.04 0.11 0.61 -0.75 4.18 4.19 1lwfB1 ILE 132 HB 0.01 -0.12 0.24 -0.04 1.89 1.98 1lwfB1 ILE 132 HG12 0.17 -0.01 -0.09 -0.04 1.49 1.52 1lwfB1 ILE 132 HG13 0.23 0.08 -0.01 -0.04 1.21 1.47 1lwfB1 ILE 132 HG23 0.01 0.04 -0.04 -0.04 0.93 0.90 1lwfB1 ILE 132 HD13 0.18 -0.01 -0.20 -0.04 0.88 0.80 1lwfB1 PRO 133 HA -0.04 0.05 0.40 -0.51 4.44 4.34 1lwfB1 PRO 133 HB2 -0.02 -0.02 0.07 -0.04 2.28 2.26 1lwfB1 PRO 133 HB3 -0.03 0.10 0.06 -0.04 2.02 2.11 1lwfB1 PRO 133 HG2 -0.02 -0.09 -0.04 -0.04 2.03 1.84 1lwfB1 PRO 133 HG3 -0.02 0.14 0.08 -0.04 2.03 2.20 1lwfB1 PRO 133 HD2 -0.01 0.01 0.28 -0.04 3.68 3.92 1lwfB1 PRO 133 HD3 -0.03 0.43 0.32 -0.04 3.65 4.33 1lwfB1 SER 134 H -0.03 0.24 0.14 -0.55 8.46 8.27 1lwfB1 SER 134 HA -0.03 0.16 0.73 -0.75 4.49 4.59 1lwfB1 SER 134 HB2 -0.03 -0.06 0.00 -0.04 3.95 3.82 1lwfB1 SER 134 HB3 -0.04 0.20 -0.31 -0.04 3.93 3.74 1lwfB1 ILE 135 H -0.03 0.17 0.12 -0.55 8.25 7.96 1lwfB1 ILE 135 HA -0.02 0.15 0.67 -0.75 4.18 4.23 1lwfB1 ILE 135 HB -0.02 0.02 0.13 -0.04 1.89 1.98 1lwfB1 ILE 135 HG12 -0.03 0.10 -0.02 -0.04 1.49 1.50 1lwfB1 ILE 135 HG13 -0.03 -0.01 -0.02 -0.04 1.21 1.10 1lwfB1 ILE 135 HG23 -0.02 0.01 -0.06 -0.04 0.93 0.82 1lwfB1 ILE 135 HD13 -0.03 -0.02 0.04 -0.04 0.88 0.83 1lwfB1 ASN 136 H -0.02 0.21 0.21 -0.55 8.53 8.39 1lwfB1 ASN 136 HA -0.02 0.05 0.36 -0.75 4.76 4.40 1lwfB1 ASN 136 HB2 -0.02 -0.07 -0.16 -0.04 2.88 2.60 1lwfB1 ASN 136 HB3 -0.02 0.11 0.11 -0.04 2.79 2.96 1lwfB1 ASN 136 HD21 -0.01 0.00 0.03 -0.04 7.03 7.01 1lwfB1 ASN 136 HD22 -0.01 0.00 0.01 -0.04 7.74 7.70 1lwfB1 ASN 137 H -0.02 0.08 -1.13 -0.55 8.53 6.90 1lwfB1 ASN 137 HA -0.02 0.08 0.18 -0.75 4.76 4.24 1lwfB1 ASN 137 HB2 -0.02 0.29 0.25 -0.04 2.88 3.37 1lwfB1 ASN 137 HB3 -0.02 0.00 0.12 -0.04 2.79 2.85 1lwfB1 ASN 137 HD21 -0.01 -0.04 -0.12 -0.04 7.03 6.82 1lwfB1 ASN 137 HD22 -0.01 0.16 -0.28 -0.04 7.74 7.57 1lwfB1 GLU 138 H -0.02 0.45 -0.35 -0.55 8.60 8.13 1lwfB1 GLU 138 HA -0.02 0.00 0.27 -0.75 4.29 3.78 1lwfB1 GLU 138 HB2 -0.02 -0.09 0.01 -0.04 2.09 1.94 1lwfB1 GLU 138 HB3 -0.02 -0.03 0.01 -0.04 1.99 1.90 1lwfB1 GLU 138 HG2 -0.02 0.12 0.13 -0.04 2.34 2.54 1lwfB1 GLU 138 HG3 -0.02 -0.11 0.06 -0.04 2.34 2.23 1lwfB1 THR 139 H -0.03 -0.04 -0.66 -0.55 8.28 7.00 1lwfB1 THR 139 HA -0.03 0.19 0.82 -0.75 4.39 4.61 1lwfB1 THR 139 HB -0.04 0.11 0.10 -0.04 4.32 4.45 1lwfB1 THR 139 HG23 -0.03 -0.04 -0.19 -0.04 1.22 0.92 1lwfB1 PRO 140 HA -0.05 0.06 0.56 -0.51 4.44 4.51 1lwfB1 PRO 140 HB2 -0.07 0.16 -0.01 -0.04 2.28 2.32 1lwfB1 PRO 140 HB3 -0.05 0.00 0.10 -0.04 2.02 2.03 1lwfB1 PRO 140 HG2 -0.05 0.03 0.06 -0.04 2.03 2.02 1lwfB1 PRO 140 HG3 -0.04 0.03 0.03 -0.04 2.03 2.01 1lwfB1 PRO 140 HD2 -0.05 0.10 0.15 -0.04 3.68 3.84 1lwfB1 PRO 140 HD3 -0.04 0.10 0.22 -0.04 3.65 3.88 1lwfB1 GLY 141 H -0.06 0.05 0.08 -0.55 8.43 7.96 1lwfB1 GLY 141 HA2 -0.06 0.12 0.45 -0.51 4.01 4.01 1lwfB1 GLY 141 HA3 -0.07 -0.03 0.15 -0.51 4.01 3.55 1lwfB1 ILE 142 H -0.10 0.61 0.30 -0.55 8.25 8.51 1lwfB1 ILE 142 HA -0.24 0.12 0.72 -0.75 4.18 4.02 1lwfB1 ILE 142 HB -0.14 -0.09 0.17 -0.04 1.89 1.78 1lwfB1 ILE 142 HG12 -0.12 0.01 -0.04 -0.04 1.49 1.31 1lwfB1 ILE 142 HG13 -0.09 0.05 0.02 -0.04 1.21 1.14 1lwfB1 ILE 142 HG23 -0.56 0.01 -0.11 -0.04 0.93 0.24 1lwfB1 ILE 142 HD13 -0.02 -0.02 -0.00 -0.04 0.88 0.80 1lwfB1 ARG 143 H -0.34 0.18 0.19 -0.55 8.46 7.94 1lwfB1 ARG 143 HA -0.36 0.31 1.08 -0.75 4.34 4.62 1lwfB1 ARG 143 HB2 -0.22 -0.01 0.13 -0.04 1.90 1.76 1lwfB1 ARG 143 HB3 -0.21 0.10 0.02 -0.04 1.80 1.68 1lwfB1 ARG 143 HG2 -0.17 -0.13 -0.42 -0.04 1.67 0.90 1lwfB1 ARG 143 HG3 -0.14 0.01 -0.08 -0.04 1.67 1.41 1lwfB1 ARG 143 HD2 -0.12 0.10 -0.19 -0.04 3.22 2.97 1lwfB1 ARG 143 HD3 -0.09 -0.09 -0.17 -0.04 3.22 2.83 1lwfB1 TYR 144 H -0.59 0.52 0.35 -0.55 8.29 8.02 1lwfB1 TYR 144 HA -0.27 0.26 0.87 -0.75 4.56 4.67 1lwfB1 TYR 144 HB2 -1.26 -0.03 -0.15 -0.04 3.06 1.58 1lwfB1 TYR 144 HB3 -0.32 -0.02 -0.10 -0.04 2.98 2.49 1lwfB1 TYR 144 HD2 -0.30 -0.02 -0.40 -0.04 7.15 6.39 1lwfB1 TYR 144 HE2 -0.08 -0.03 -0.16 -0.04 6.85 6.54 1lwfB1 GLN 145 H 0.01 0.41 0.24 -0.55 8.47 8.60 1lwfB1 GLN 145 HA 0.17 0.20 0.49 -0.75 4.36 4.46 1lwfB1 GLN 145 HB2 0.02 0.06 -0.14 -0.04 2.15 2.05 1lwfB1 GLN 145 HB3 -0.01 -0.03 -0.18 -0.04 2.02 1.76 1lwfB1 GLN 145 HG2 0.04 0.07 -0.47 -0.04 2.40 2.00 1lwfB1 GLN 145 HG3 0.02 0.20 -0.34 -0.04 2.39 2.24 1lwfB1 GLN 145 HE21 -0.02 -0.08 -0.11 -0.04 6.97 6.72 1lwfB1 GLN 145 HE22 0.00 0.06 -0.19 -0.04 7.69 7.52 1lwfB1 TYR 146 H 0.37 0.19 0.05 -0.55 8.29 8.35 1lwfB1 TYR 146 HA 0.06 0.07 0.68 -0.75 4.56 4.62 1lwfB1 TYR 146 HB2 0.05 -0.03 0.11 -0.04 3.06 3.15 1lwfB1 TYR 146 HB3 0.05 0.21 -0.04 -0.04 2.98 3.15 1lwfB1 TYR 146 HD2 0.18 0.10 -0.12 -0.04 7.15 7.27 1lwfB1 TYR 146 HE2 0.02 -0.00 -0.10 -0.04 6.85 6.72 1lwfB1 ASN 147 H 0.09 0.57 0.44 -0.55 8.53 9.09 1lwfB1 ASN 147 HA 0.08 0.09 0.86 -0.75 4.76 5.04 1lwfB1 ASN 147 HB2 0.01 0.26 0.00 -0.04 2.88 3.11 1lwfB1 ASN 147 HB3 0.04 -0.07 0.06 -0.04 2.79 2.78 1lwfB1 ASN 147 HD21 -0.01 -0.11 -0.35 -0.04 7.03 6.53 1lwfB1 ASN 147 HD22 -0.02 0.22 -0.58 -0.04 7.74 7.32 1lwfB1 VAL 148 H 0.20 0.01 0.19 -0.55 8.24 8.08 1lwfB1 VAL 148 HA 0.16 0.11 0.93 -0.75 4.13 4.58 1lwfB1 VAL 148 HB 0.29 0.11 0.08 -0.04 2.12 2.57 1lwfB1 VAL 148 HG13 0.10 0.03 -0.15 -0.04 0.97 0.91 1lwfB1 VAL 148 HG23 0.20 -0.02 -0.15 -0.04 0.95 0.94 1lwfB1 LEU 149 H 0.28 0.65 0.14 -0.55 8.37 8.90 1lwfB1 LEU 149 HA 0.19 0.04 0.46 -0.75 4.35 4.28 1lwfB1 LEU 149 HB2 0.28 -0.00 0.11 -0.04 1.64 1.99 1lwfB1 LEU 149 HB3 0.13 -0.10 -0.05 -0.04 1.64 1.57 1lwfB1 LEU 149 HG 0.23 0.22 -0.08 -0.04 1.64 1.97 1lwfB1 LEU 149 HD13 0.24 -0.03 -0.04 -0.04 0.93 1.06 1lwfB1 LEU 149 HD23 0.26 -0.02 -0.20 -0.04 0.89 0.89 1lwfB1 PRO 150 HA -0.01 0.04 0.44 -0.51 4.44 4.40 1lwfB1 PRO 150 HB2 -0.53 -0.05 -0.08 -0.04 2.28 1.58 1lwfB1 PRO 150 HB3 -1.29 0.04 0.02 -0.04 2.02 0.75 1lwfB1 PRO 150 HG2 -0.74 -0.02 0.01 -0.04 2.03 1.24 1lwfB1 PRO 150 HG3 -0.57 0.11 0.02 -0.04 2.03 1.55 1lwfB1 PRO 150 HD2 0.08 -0.06 0.13 -0.04 3.68 3.79 1lwfB1 PRO 150 HD3 -0.06 0.30 0.28 -0.04 3.65 4.13 1lwfB1 GLN 151 H 0.30 0.12 0.13 -0.55 8.47 8.47 1lwfB1 GLN 151 HA 0.02 0.10 0.49 -0.75 4.36 4.21 1lwfB1 GLN 151 HB2 0.13 0.03 0.05 -0.04 2.15 2.32 1lwfB1 GLN 151 HB3 0.06 -0.08 0.12 -0.04 2.02 2.07 1lwfB1 GLN 151 HG2 -0.41 0.17 -0.03 -0.04 2.40 2.09 1lwfB1 GLN 151 HG3 0.04 0.01 0.07 -0.04 2.39 2.47 1lwfB1 GLN 151 HE21 -0.15 -0.04 -0.08 -0.04 6.97 6.66 1lwfB1 GLN 151 HE22 -1.27 0.09 -0.12 -0.04 7.69 6.34 1lwfB1 GLY 152 H 0.05 0.10 0.13 -0.55 8.43 8.17 1lwfB1 GLY 152 HA2 0.18 -0.02 0.34 -0.51 4.01 3.99 1lwfB1 GLY 152 HA3 0.29 0.19 0.54 -0.51 4.01 4.52 1lwfB1 TRP 153 H 0.05 0.31 -0.55 -0.55 7.97 7.23 1lwfB1 TRP 153 HA -0.26 0.09 0.66 -0.75 4.62 4.36 1lwfB1 TRP 153 HB2 -0.95 0.07 -0.07 -0.04 3.23 2.24 1lwfB1 TRP 153 HB3 -0.42 0.17 0.05 -0.04 3.23 2.98 1lwfB1 TRP 153 HD1 -0.26 0.02 0.03 -0.04 7.22 6.97 1lwfB1 TRP 153 HE1 0.04 0.14 -0.09 -0.04 10.20 10.25 1lwfB1 TRP 153 HE3 -0.26 0.10 -0.07 -0.04 7.59 7.32 1lwfB1 TRP 153 HZ2 -0.48 0.07 -0.08 -0.04 7.44 6.91 1lwfB1 TRP 153 HZ3 -0.15 0.09 -0.19 -0.04 7.13 6.84 1lwfB1 TRP 153 HH2 -0.42 0.05 -0.10 -0.04 7.19 6.67 1lwfB1 LYS 154 H -0.30 0.19 0.13 -0.55 8.42 7.89 1lwfB1 LYS 154 HA -0.34 0.06 0.36 -0.75 4.32 3.65 1lwfB1 LYS 154 HB2 -0.17 0.03 0.07 -0.04 1.87 1.76 1lwfB1 LYS 154 HB3 -0.13 -0.01 0.14 -0.04 1.79 1.74 1lwfB1 LYS 154 HG2 -0.26 -0.08 0.05 -0.04 1.46 1.13 1lwfB1 LYS 154 HG3 -0.22 0.00 -0.35 -0.04 1.46 0.86 1lwfB1 LYS 154 HD2 -0.01 -0.09 -0.01 -0.04 1.69 1.54 1lwfB1 LYS 154 HD3 -0.02 0.04 0.06 -0.04 1.68 1.72 1lwfB1 LYS 154 HE2 -0.02 -0.11 0.04 -0.04 2.99 2.86 1lwfB1 LYS 154 HE3 -0.02 -0.05 -0.00 -0.04 2.99 2.87 1lwfB1 GLY 155 H -2.80 0.07 -0.17 -0.55 8.43 4.98 1lwfB1 GLY 155 HA2 -1.03 0.10 0.31 -0.51 4.01 2.88 1lwfB1 GLY 155 HA3 -2.78 0.06 0.21 -0.51 4.01 0.99 1lwfB1 SER 156 H -0.94 0.17 -0.52 -0.55 8.46 6.63 1lwfB1 SER 156 HA -0.25 0.04 0.29 -0.75 4.49 3.81 1lwfB1 SER 156 HB2 -0.98 0.07 0.06 -0.04 3.95 3.06 1lwfB1 SER 156 HB3 -1.14 -0.03 -0.12 -0.04 3.93 2.59 1lwfB1 PRO 157 HA 0.28 0.05 0.27 -0.51 4.44 4.54 1lwfB1 PRO 157 HB2 -0.15 0.06 -0.01 -0.04 2.28 2.14 1lwfB1 PRO 157 HB3 0.01 0.04 0.04 -0.04 2.02 2.07 1lwfB1 PRO 157 HG2 -0.20 -0.07 0.07 -0.04 2.03 1.79 1lwfB1 PRO 157 HG3 -0.05 0.03 0.00 -0.04 2.03 1.97 1lwfB1 PRO 157 HD2 -0.45 0.42 -0.07 -0.04 3.68 3.53 1lwfB1 PRO 157 HD3 -0.57 0.26 0.12 -0.04 3.65 3.42 1lwfB1 ALA 158 H -0.37 0.24 -0.60 -0.55 8.40 7.12 1lwfB1 ALA 158 HA -0.22 0.01 0.38 -0.75 4.34 3.76 1lwfB1 ALA 158 HB3 -0.76 0.06 0.09 -0.04 1.41 0.76 1lwfB1 ILE 159 H -0.38 0.53 0.15 -0.55 8.25 7.99 1lwfB1 ILE 159 HA -0.13 -0.04 0.40 -0.75 4.18 3.65 1lwfB1 ILE 159 HB -0.04 0.08 0.10 -0.04 1.89 1.99 1lwfB1 ILE 159 HG12 -0.13 -0.06 0.07 -0.04 1.49 1.33 1lwfB1 ILE 159 HG13 -0.30 0.14 0.11 -0.04 1.21 1.12 1lwfB1 ILE 159 HG23 0.05 -0.01 -0.06 -0.04 0.93 0.87 1lwfB1 ILE 159 HD13 0.06 -0.02 -0.05 -0.04 0.88 0.83 1lwfB1 PHE 160 H 0.13 0.58 -0.57 -0.55 8.34 7.93 1lwfB1 PHE 160 HA 0.01 0.02 0.46 -0.75 4.62 4.35 1lwfB1 PHE 160 HB2 0.21 -0.00 -0.06 -0.04 3.15 3.26 1lwfB1 PHE 160 HB3 0.18 0.09 -0.10 -0.04 3.06 3.19 1lwfB1 PHE 160 HD2 0.00 0.05 -0.11 -0.04 7.28 7.18 1lwfB1 PHE 160 HE2 -0.10 0.06 -0.08 -0.04 7.38 7.22 1lwfB1 PHE 160 HZ -0.13 0.03 -0.07 -0.04 7.32 7.11 1lwfB1 GLN 161 H -0.02 1.06 -0.22 -0.55 8.47 8.75 1lwfB1 GLN 161 HA 0.00 0.01 0.40 -0.75 4.36 4.02 1lwfB1 GLN 161 HB2 -0.08 0.45 0.27 -0.04 2.15 2.76 1lwfB1 GLN 161 HB3 -0.06 -0.14 0.06 -0.04 2.02 1.84 1lwfB1 GLN 161 HG2 -0.04 0.05 0.11 -0.04 2.40 2.48 1lwfB1 GLN 161 HG3 -0.04 -0.07 0.05 -0.04 2.39 2.29 1lwfB1 GLN 161 HE21 0.01 -0.03 0.00 -0.04 6.97 6.91 1lwfB1 GLN 161 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 1lwfB1 SER 162 H -0.11 0.23 -0.06 -0.55 8.46 7.98 1lwfB1 SER 162 HA -0.09 -0.00 0.38 -0.75 4.49 4.02 1lwfB1 SER 162 HB2 -0.14 -0.04 0.13 -0.04 3.95 3.85 1lwfB1 SER 162 HB3 -0.08 -0.01 0.08 -0.04 3.93 3.88 1lwfB1 SER 163 H -0.33 0.17 -0.09 -0.55 8.46 7.66 1lwfB1 SER 163 HA -0.31 -0.04 0.35 -0.75 4.49 3.73 1lwfB1 SER 163 HB2 -1.55 0.14 0.06 -0.04 3.95 2.55 1lwfB1 SER 163 HB3 -0.61 -0.00 0.06 -0.04 3.93 3.33 1lwfB1 MET 164 H -0.47 0.57 -0.44 -0.55 8.47 7.58 1lwfB1 MET 164 HA -0.15 -0.05 0.34 -0.75 4.52 3.91 1lwfB1 MET 164 HB2 0.22 0.07 0.00 -0.04 2.15 2.41 1lwfB1 MET 164 HB3 -0.02 0.13 0.18 -0.04 2.03 2.28 1lwfB1 MET 164 HG2 0.09 -0.04 -0.10 -0.04 2.63 2.54 1lwfB1 MET 164 HG3 0.00 -0.04 -0.22 -0.04 2.56 2.26 1lwfB1 MET 164 HE3 -0.06 -0.02 -0.12 -0.04 2.10 1.87 1lwfB1 THR 165 H -0.12 0.73 0.17 -0.55 8.28 8.52 1lwfB1 THR 165 HA -0.05 -0.04 0.36 -0.75 4.39 3.91 1lwfB1 THR 165 HB -0.03 -0.08 0.03 -0.04 4.32 4.20 1lwfB1 THR 165 HG23 -0.03 0.04 0.03 -0.04 1.22 1.22 1lwfB1 LYS 166 H -0.14 0.49 -0.13 -0.55 8.42 8.09 1lwfB1 LYS 166 HA -0.03 -0.06 0.35 -0.75 4.32 3.83 1lwfB1 LYS 166 HB2 -0.25 0.18 0.18 -0.04 1.87 1.94 1lwfB1 LYS 166 HB3 -0.02 -0.02 0.04 -0.04 1.79 1.75 1lwfB1 LYS 166 HG2 -0.01 -0.07 0.02 -0.04 1.46 1.36 1lwfB1 LYS 166 HG3 -0.08 0.11 -0.02 -0.04 1.46 1.42 1lwfB1 LYS 166 HD2 -0.04 0.03 -0.01 -0.04 1.69 1.62 1lwfB1 LYS 166 HD3 0.08 -0.01 -0.00 -0.04 1.68 1.71 1lwfB1 LYS 166 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1lwfB1 LYS 166 HE3 -0.03 -0.03 -0.07 -0.04 2.99 2.82 1lwfB1 ILE 167 H -0.52 0.36 0.03 -0.55 8.25 7.57 1lwfB1 ILE 167 HA -0.63 -0.06 0.32 -0.75 4.18 3.06 1lwfB1 ILE 167 HB -0.42 0.21 0.10 -0.04 1.89 1.74 1lwfB1 ILE 167 HG12 -2.93 -0.08 0.10 -0.04 1.49 -1.47 1lwfB1 ILE 167 HG13 -1.06 0.21 0.23 -0.04 1.21 0.55 1lwfB1 ILE 167 HG23 -0.56 -0.03 -0.11 -0.04 0.93 0.18 1lwfB1 ILE 167 HD13 -0.41 -0.05 -0.08 -0.04 0.88 0.30 1lwfB1 LEU 168 H -0.14 0.37 -0.70 -0.55 8.37 7.35 1lwfB1 LEU 168 HA -0.12 -0.01 0.63 -0.75 4.35 4.10 1lwfB1 LEU 168 HB2 -0.05 0.16 0.17 -0.04 1.64 1.88 1lwfB1 LEU 168 HB3 -0.02 -0.14 -0.07 -0.04 1.64 1.37 1lwfB1 LEU 168 HG -0.10 0.20 -0.07 -0.04 1.64 1.63 1lwfB1 LEU 168 HD13 -0.01 -0.03 -0.14 -0.04 0.93 0.70 1lwfB1 LEU 168 HD23 -0.09 -0.03 -0.13 -0.04 0.89 0.60 1lwfB1 GLU 169 H -0.02 0.77 0.30 -0.55 8.60 9.10 1lwfB1 GLU 169 HA 0.01 -0.13 0.39 -0.75 4.29 3.81 1lwfB1 GLU 169 HB2 0.01 0.09 0.19 -0.04 2.09 2.33 1lwfB1 GLU 169 HB3 0.05 0.07 0.07 -0.04 1.99 2.14 1lwfB1 GLU 169 HG2 0.03 -0.07 -0.08 -0.04 2.34 2.18 1lwfB1 GLU 169 HG3 0.01 -0.05 0.06 -0.04 2.34 2.32 1lwfB1 PRO 170 HA 0.06 -0.02 0.40 -0.51 4.44 4.38 1lwfB1 PRO 170 HB2 0.10 -0.06 0.17 -0.04 2.28 2.45 1lwfB1 PRO 170 HB3 0.20 -0.04 0.05 -0.04 2.02 2.18 1lwfB1 PRO 170 HG2 0.39 0.08 -0.03 -0.04 2.03 2.43 1lwfB1 PRO 170 HG3 0.18 -0.06 -0.02 -0.04 2.03 2.09 1lwfB1 PRO 170 HD2 0.07 0.29 -0.72 -0.04 3.68 3.29 1lwfB1 PRO 170 HD3 0.10 0.12 -0.14 -0.04 3.65 3.69 1lwfB1 PHE 171 H -0.04 0.29 0.09 -0.55 8.34 8.12 1lwfB1 PHE 171 HA -0.06 -0.03 0.24 -0.75 4.62 4.02 1lwfB1 PHE 171 HB2 -0.35 0.01 0.13 -0.04 3.15 2.90 1lwfB1 PHE 171 HB3 -0.17 0.05 -0.02 -0.04 3.06 2.88 1lwfB1 PHE 171 HD2 -0.05 0.01 -0.13 -0.04 7.28 7.06 1lwfB1 PHE 171 HE2 -0.02 -0.04 -0.10 -0.04 7.38 7.18 1lwfB1 PHE 171 HZ -0.03 -0.02 -0.03 -0.04 7.32 7.20 1lwfB1 ARG 172 H 0.05 0.35 -1.03 -0.55 8.46 7.27 1lwfB1 ARG 172 HA 0.06 0.02 0.29 -0.75 4.34 3.95 1lwfB1 ARG 172 HB2 0.02 0.23 0.15 -0.04 1.90 2.27 1lwfB1 ARG 172 HB3 0.01 -0.07 0.08 -0.04 1.80 1.79 1lwfB1 ARG 172 HG2 0.05 0.01 -0.32 -0.04 1.67 1.37 1lwfB1 ARG 172 HG3 0.02 -0.02 -0.11 -0.04 1.67 1.52 1lwfB1 ARG 172 HD2 0.03 -0.02 -0.02 -0.04 3.22 3.17 1lwfB1 ARG 172 HD3 0.05 0.01 -0.05 -0.04 3.22 3.19 1lwfB1 LYS 173 H -0.00 0.40 0.16 -0.55 8.42 8.43 1lwfB1 LYS 173 HA -0.02 0.02 0.49 -0.75 4.32 4.06 1lwfB1 LYS 173 HB2 -0.01 -0.06 0.24 -0.04 1.87 2.01 1lwfB1 LYS 173 HB3 -0.00 -0.04 0.17 -0.04 1.79 1.88 1lwfB1 LYS 173 HG2 0.00 0.32 0.13 -0.04 1.46 1.87 1lwfB1 LYS 173 HG3 -0.00 -0.03 -0.05 -0.04 1.46 1.34 1lwfB1 LYS 173 HD2 0.00 -0.06 0.05 -0.04 1.69 1.64 1lwfB1 LYS 173 HD3 0.01 -0.02 0.06 -0.04 1.68 1.69 1lwfB1 LYS 173 HE2 0.02 0.05 -0.08 -0.04 2.99 2.95 1lwfB1 LYS 173 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 1lwfB1 GLN 174 H -0.10 0.32 -1.09 -0.55 8.47 7.06 1lwfB1 GLN 174 HA -0.07 0.09 0.87 -0.75 4.36 4.49 1lwfB1 GLN 174 HB2 -0.07 -0.12 0.08 -0.04 2.15 1.99 1lwfB1 GLN 174 HB3 -0.05 0.11 -0.10 -0.04 2.02 1.93 1lwfB1 GLN 174 HG2 -0.21 0.12 -0.16 -0.04 2.40 2.11 1lwfB1 GLN 174 HG3 -0.34 0.00 -0.43 -0.04 2.39 1.58 1lwfB1 GLN 174 HE21 0.05 -0.06 -0.11 -0.04 6.97 6.81 1lwfB1 GLN 174 HE22 0.01 0.05 -0.26 -0.04 7.69 7.45 1lwfB1 ASN 175 H -0.14 0.58 0.15 -0.55 8.53 8.57 1lwfB1 ASN 175 HA -0.16 0.03 0.66 -0.75 4.76 4.53 1lwfB1 ASN 175 HB2 -0.44 0.43 0.16 -0.04 2.88 2.99 1lwfB1 ASN 175 HB3 -0.23 -0.17 0.18 -0.04 2.79 2.53 1lwfB1 ASN 175 HD21 -0.75 -0.09 -0.12 -0.04 7.03 6.02 1lwfB1 ASN 175 HD22 -0.75 0.08 -0.32 -0.04 7.74 6.71 1lwfB1 PRO 176 HA -0.01 0.14 0.40 -0.51 4.44 4.45 1lwfB1 PRO 176 HB2 -0.02 -0.03 -0.03 -0.04 2.28 2.16 1lwfB1 PRO 176 HB3 -0.02 0.00 0.12 -0.04 2.02 2.08 1lwfB1 PRO 176 HG2 -0.03 0.06 0.02 -0.04 2.03 2.04 1lwfB1 PRO 176 HG3 -0.03 0.02 0.12 -0.04 2.03 2.10 1lwfB1 PRO 176 HD2 -0.06 0.09 -0.18 -0.04 3.68 3.49 1lwfB1 PRO 176 HD3 -0.07 -0.10 -0.17 -0.04 3.65 3.26 1lwfB1 ASP 177 H -0.03 0.06 -0.89 -0.55 8.40 6.98 1lwfB1 ASP 177 HA -0.01 0.06 0.57 -0.75 4.63 4.50 1lwfB1 ASP 177 HB2 -0.02 -0.03 0.03 -0.04 2.71 2.66 1lwfB1 ASP 177 HB3 -0.01 0.02 0.09 -0.04 2.70 2.76 1lwfB1 ILE 178 H 0.01 0.30 -0.75 -0.55 8.25 7.26 1lwfB1 ILE 178 HA 0.06 0.09 0.90 -0.75 4.18 4.47 1lwfB1 ILE 178 HB 0.08 0.12 -0.05 -0.04 1.89 1.99 1lwfB1 ILE 178 HG12 0.11 -0.12 0.01 -0.04 1.49 1.45 1lwfB1 ILE 178 HG13 0.04 -0.05 -0.59 -0.04 1.21 0.57 1lwfB1 ILE 178 HG23 0.16 -0.01 -0.26 -0.04 0.93 0.77 1lwfB1 ILE 178 HD13 0.11 -0.01 -0.07 -0.04 0.88 0.86 1lwfB1 VAL 179 H 0.07 0.90 0.41 -0.55 8.24 9.08 1lwfB1 VAL 179 HA 0.04 0.20 1.00 -0.75 4.13 4.62 1lwfB1 VAL 179 HB 0.03 -0.08 0.13 -0.04 2.12 2.16 1lwfB1 VAL 179 HG13 -0.00 -0.02 -0.02 -0.04 0.97 0.88 1lwfB1 VAL 179 HG23 -0.01 -0.00 -0.13 -0.04 0.95 0.77 1lwfB1 ILE 180 H 0.08 0.22 0.15 -0.55 8.25 8.15 1lwfB1 ILE 180 HA 0.13 0.31 1.15 -0.75 4.18 5.02 1lwfB1 ILE 180 HB 0.08 -0.02 0.06 -0.04 1.89 1.97 1lwfB1 ILE 180 HG12 0.06 0.01 -0.17 -0.04 1.49 1.34 1lwfB1 ILE 180 HG13 0.06 0.02 -0.11 -0.04 1.21 1.13 1lwfB1 ILE 180 HG23 0.05 -0.01 -0.28 -0.04 0.93 0.66 1lwfB1 ILE 180 HD13 0.15 -0.04 -0.67 -0.04 0.88 0.28 1lwfB1 TYR 181 H 0.28 1.08 0.41 -0.55 8.29 9.51 1lwfB1 TYR 181 HA 0.11 0.20 1.07 -0.75 4.56 5.19 1lwfB1 TYR 181 HB2 0.07 -0.03 -0.07 -0.04 3.06 2.99 1lwfB1 TYR 181 HB3 0.18 -0.05 0.07 -0.04 2.98 3.15 1lwfB1 TYR 181 HD2 0.01 -0.04 0.01 -0.04 7.15 7.09 1lwfB1 TYR 181 HE2 0.03 0.01 -0.01 -0.04 6.85 6.85 1lwfB1 GLN 182 H -0.11 0.25 0.18 -0.55 8.47 8.24 1lwfB1 GLN 182 HA -0.01 0.25 1.20 -0.75 4.36 5.05 1lwfB1 GLN 182 HB2 0.00 -0.01 -0.10 -0.04 2.15 2.00 1lwfB1 GLN 182 HB3 -0.02 0.00 0.09 -0.04 2.02 2.06 1lwfB1 GLN 182 HG2 -0.02 -0.08 -0.40 -0.04 2.40 1.85 1lwfB1 GLN 182 HG3 -0.01 0.00 -0.19 -0.04 2.39 2.15 1lwfB1 GLN 182 HE21 0.10 0.03 -0.10 -0.04 6.97 6.96 1lwfB1 GLN 182 HE22 -0.04 -0.03 -0.15 -0.04 7.69 7.43 1lwfB1 TYR 183 H 0.18 0.86 0.16 -0.55 8.29 8.94 1lwfB1 TYR 183 HA -0.08 0.17 0.78 -0.75 4.56 4.68 1lwfB1 TYR 183 HB2 -0.24 0.09 -0.20 -0.04 3.06 2.66 1lwfB1 TYR 183 HB3 0.41 -0.06 0.05 -0.04 2.98 3.34 1lwfB1 TYR 183 HD2 0.15 0.02 -0.10 -0.04 7.15 7.18 1lwfB1 TYR 183 HE2 -0.11 0.02 -0.15 -0.04 6.85 6.57 1lwfB1 VAL 184 H -0.17 0.24 -0.01 -0.55 8.24 7.75 1lwfB1 VAL 184 HA -0.08 0.10 0.30 -0.75 4.13 3.70 1lwfB1 VAL 184 HB 0.25 0.26 0.02 -0.04 2.12 2.60 1lwfB1 VAL 184 HG13 0.15 -0.08 0.04 -0.04 0.97 1.03 1lwfB1 VAL 184 HG23 -0.30 0.02 -0.16 -0.04 0.95 0.47 1lwfB1 ASP 185 H 0.17 0.16 0.17 -0.55 8.40 8.35 1lwfB1 ASP 185 HA 0.07 0.21 0.56 -0.75 4.63 4.72 1lwfB1 ASP 185 HB2 0.04 0.02 0.09 -0.04 2.71 2.82 1lwfB1 ASP 185 HB3 -0.02 -0.20 0.26 -0.04 2.70 2.70 1lwfB1 ASP 186 H 0.13 0.41 -0.57 -0.55 8.40 7.82 1lwfB1 ASP 186 HA -0.10 0.43 1.20 -0.75 4.63 5.40 1lwfB1 ASP 186 HB2 0.28 0.13 0.05 -0.04 2.71 3.14 1lwfB1 ASP 186 HB3 -0.35 0.01 -0.07 -0.04 2.70 2.26 1lwfB1 LEU 187 H -0.22 0.51 0.37 -0.55 8.37 8.48 1lwfB1 LEU 187 HA -0.03 0.29 1.08 -0.75 4.35 4.93 1lwfB1 LEU 187 HB2 -0.10 -0.03 -0.08 -0.04 1.64 1.39 1lwfB1 LEU 187 HB3 -0.10 -0.07 -0.00 -0.04 1.64 1.43 1lwfB1 LEU 187 HG -0.01 0.04 -0.22 -0.04 1.64 1.42 1lwfB1 LEU 187 HD13 -0.02 0.02 -0.18 -0.04 0.93 0.72 1lwfB1 LEU 187 HD23 -0.08 -0.01 -0.18 -0.04 0.89 0.58 1lwfB1 TYR 188 H 0.28 1.31 0.42 -0.55 8.29 9.75 1lwfB1 TYR 188 HA 0.08 0.25 0.99 -0.75 4.56 5.13 1lwfB1 TYR 188 HB2 0.23 -0.04 0.09 -0.04 3.06 3.30 1lwfB1 TYR 188 HB3 0.15 0.00 -0.09 -0.04 2.98 3.00 1lwfB1 TYR 188 HD2 0.06 0.10 -0.23 -0.04 7.15 7.04 1lwfB1 TYR 188 HE2 0.17 -0.01 -0.15 -0.04 6.85 6.83 1lwfB1 VAL 189 H 0.11 0.66 0.33 -0.55 8.24 8.79 1lwfB1 VAL 189 HA 0.13 0.38 1.25 -0.75 4.13 5.14 1lwfB1 VAL 189 HB 0.03 -0.06 0.15 -0.04 2.12 2.20 1lwfB1 VAL 189 HG13 0.07 -0.00 -0.18 -0.04 0.97 0.82 1lwfB1 VAL 189 HG23 -0.02 0.01 -0.27 -0.04 0.95 0.63 1lwfB1 GLY 190 H 0.12 0.77 0.40 -0.55 8.43 9.18 1lwfB1 GLY 190 HA2 0.14 0.41 1.25 -0.51 4.01 5.30 1lwfB1 GLY 190 HA3 0.06 -0.05 0.32 -0.51 4.01 3.84 1lwfB1 SER 191 H 0.04 0.61 0.42 -0.55 8.46 8.98 1lwfB1 SER 191 HA 0.06 0.21 0.91 -0.75 4.49 4.92 1lwfB1 SER 191 HB2 0.11 0.02 0.21 -0.04 3.95 4.26 1lwfB1 SER 191 HB3 0.21 0.06 -0.09 -0.04 3.93 4.07 1lwfB1 ASP 192 H 0.02 0.30 0.26 -0.55 8.40 8.43 1lwfB1 ASP 192 HA -0.03 0.04 0.83 -0.75 4.63 4.71 1lwfB1 ASP 192 HB2 -0.00 0.03 0.10 -0.04 2.71 2.80 1lwfB1 ASP 192 HB3 -0.02 0.02 0.14 -0.04 2.70 2.80 1lwfB1 LEU 193 H 0.05 0.04 -0.04 -0.55 8.37 7.87 1lwfB1 LEU 193 HA 0.03 -0.01 0.39 -0.75 4.35 4.00 1lwfB1 LEU 193 HB2 0.12 0.01 -0.01 -0.04 1.64 1.72 1lwfB1 LEU 193 HB3 0.07 -0.07 -0.05 -0.04 1.64 1.56 1lwfB1 LEU 193 HG 0.03 -0.00 0.05 -0.04 1.64 1.68 1lwfB1 LEU 193 HD13 0.05 -0.02 0.10 -0.04 0.93 1.02 1lwfB1 LEU 193 HD23 0.05 0.01 -0.08 -0.04 0.89 0.83 1lwfB1 GLU 194 H 0.02 0.06 0.22 -0.55 8.60 8.36 1lwfB1 GLU 194 HA 0.01 0.16 0.42 -0.75 4.29 4.13 1lwfB1 GLU 194 HB2 0.01 0.03 0.17 -0.04 2.09 2.25 1lwfB1 GLU 194 HB3 0.01 0.09 0.21 -0.04 1.99 2.25 1lwfB1 GLU 194 HG2 0.02 0.10 0.07 -0.04 2.34 2.48 1lwfB1 GLU 194 HG3 0.03 -0.17 0.04 -0.04 2.34 2.20 1lwfB1 ILE 195 H 0.02 0.19 0.17 -0.55 8.25 8.09 1lwfB1 ILE 195 HA 0.11 0.11 0.33 -0.75 4.18 3.98 1lwfB1 ILE 195 HB 0.04 0.07 0.16 -0.04 1.89 2.11 1lwfB1 ILE 195 HG12 0.06 0.03 0.00 -0.04 1.49 1.54 1lwfB1 ILE 195 HG13 0.08 -0.03 -0.08 -0.04 1.21 1.13 1lwfB1 ILE 195 HG23 0.03 0.00 -0.05 -0.04 0.93 0.87 1lwfB1 ILE 195 HD13 0.12 0.02 0.05 -0.04 0.88 1.03 1lwfB1 GLY 196 H 0.04 0.04 -0.34 -0.55 8.43 7.63 1lwfB1 GLY 196 HA2 0.04 0.08 0.39 -0.51 4.01 4.00 1lwfB1 GLY 196 HA3 0.04 0.03 0.29 -0.51 4.01 3.85 1lwfB1 GLN 197 H 0.05 0.21 -0.04 -0.55 8.47 8.14 1lwfB1 GLN 197 HA 0.04 0.07 0.45 -0.75 4.36 4.16 1lwfB1 GLN 197 HB2 0.06 0.01 0.03 -0.04 2.15 2.21 1lwfB1 GLN 197 HB3 0.05 0.05 -0.02 -0.04 2.02 2.05 1lwfB1 GLN 197 HG2 0.02 0.03 0.03 -0.04 2.40 2.44 1lwfB1 GLN 197 HG3 0.03 0.03 0.02 -0.04 2.39 2.42 1lwfB1 GLN 197 HE21 0.02 -0.01 0.03 -0.04 6.97 6.97 1lwfB1 GLN 197 HE22 0.02 0.04 0.04 -0.04 7.69 7.74 1lwfB1 HIS 198 H 0.15 0.43 -0.34 -0.55 8.41 8.10 1lwfB1 HIS 198 HA 0.05 0.05 0.37 -0.75 4.63 4.34 1lwfB1 HIS 198 HB2 0.04 0.22 -0.09 -0.04 3.26 3.39 1lwfB1 HIS 198 HB3 0.04 -0.03 -0.02 -0.04 3.20 3.15 1lwfB1 HIS 198 HD2 0.03 -0.02 -0.16 -0.04 6.97 6.78 1lwfB1 HIS 198 HE1 0.04 0.19 0.06 -0.04 7.75 7.99 1lwfB1 ARG 199 H 0.12 0.65 -0.06 -0.55 8.46 8.62 1lwfB1 ARG 199 HA -0.05 0.03 0.37 -0.75 4.34 3.94 1lwfB1 ARG 199 HB2 0.05 0.14 0.17 -0.04 1.90 2.22 1lwfB1 ARG 199 HB3 0.03 -0.05 0.03 -0.04 1.80 1.76 1lwfB1 ARG 199 HG2 0.08 -0.01 0.06 -0.04 1.67 1.76 1lwfB1 ARG 199 HG3 0.14 0.04 0.12 -0.04 1.67 1.93 1lwfB1 ARG 199 HD2 0.06 -0.02 -0.04 -0.04 3.22 3.18 1lwfB1 ARG 199 HD3 0.04 -0.03 0.01 -0.04 3.22 3.21 1lwfB1 THR 200 H 0.02 0.35 -0.30 -0.55 8.28 7.80 1lwfB1 THR 200 HA 0.01 0.05 0.55 -0.75 4.39 4.24 1lwfB1 THR 200 HB 0.03 0.05 0.11 -0.04 4.32 4.47 1lwfB1 THR 200 HG23 0.03 -0.01 -0.05 -0.04 1.22 1.14 1lwfB1 LYS 201 H 0.02 0.66 -0.06 -0.55 8.42 8.48 1lwfB1 LYS 201 HA 0.14 0.01 0.43 -0.75 4.32 4.15 1lwfB1 LYS 201 HB2 0.06 0.42 0.24 -0.04 1.87 2.55 1lwfB1 LYS 201 HB3 0.11 0.02 -0.03 -0.04 1.79 1.85 1lwfB1 LYS 201 HG2 0.08 -0.02 -0.00 -0.04 1.46 1.48 1lwfB1 LYS 201 HG3 0.27 0.00 0.05 -0.04 1.46 1.75 1lwfB1 LYS 201 HD2 0.07 -0.05 0.02 -0.04 1.69 1.69 1lwfB1 LYS 201 HD3 0.04 -0.03 0.03 -0.04 1.68 1.67 1lwfB1 LYS 201 HE2 -0.02 -0.04 0.01 -0.04 2.99 2.89 1lwfB1 LYS 201 HE3 -0.06 0.01 0.02 -0.04 2.99 2.91 1lwfB1 ILE 202 H -0.08 0.38 -0.43 -0.55 8.25 7.57 1lwfB1 ILE 202 HA -0.17 0.09 0.45 -0.75 4.18 3.80 1lwfB1 ILE 202 HB -0.13 0.15 0.16 -0.04 1.89 2.03 1lwfB1 ILE 202 HG12 -0.46 0.22 0.01 -0.04 1.49 1.23 1lwfB1 ILE 202 HG13 -0.37 -0.05 -0.06 -0.04 1.21 0.69 1lwfB1 ILE 202 HG23 -0.10 -0.01 -0.14 -0.04 0.93 0.64 1lwfB1 ILE 202 HD13 -0.18 0.00 -0.05 -0.04 0.88 0.62 1lwfB1 GLU 203 H -0.04 0.50 0.03 -0.55 8.60 8.54 1lwfB1 GLU 203 HA -0.03 -0.01 0.40 -0.75 4.29 3.90 1lwfB1 GLU 203 HB2 -0.01 0.07 0.20 -0.04 2.09 2.31 1lwfB1 GLU 203 HB3 0.00 0.12 0.16 -0.04 1.99 2.23 1lwfB1 GLU 203 HG2 0.00 -0.01 0.03 -0.04 2.34 2.32 1lwfB1 GLU 203 HG3 0.00 -0.02 -0.05 -0.04 2.34 2.24 1lwfB1 GLU 204 H 0.02 0.40 -0.62 -0.55 8.60 7.86 1lwfB1 GLU 204 HA 0.07 -0.02 0.40 -0.75 4.29 3.98 1lwfB1 GLU 204 HB2 0.10 0.04 0.10 -0.04 2.09 2.29 1lwfB1 GLU 204 HB3 0.22 0.28 0.12 -0.04 1.99 2.57 1lwfB1 GLU 204 HG2 0.30 0.00 -0.12 -0.04 2.34 2.48 1lwfB1 GLU 204 HG3 0.14 -0.07 0.04 -0.04 2.34 2.41 1lwfB1 LEU 205 H -0.13 0.36 -0.31 -0.55 8.37 7.75 1lwfB1 LEU 205 HA -0.29 0.04 0.59 -0.75 4.35 3.94 1lwfB1 LEU 205 HB2 -1.38 0.08 0.13 -0.04 1.64 0.43 1lwfB1 LEU 205 HB3 -0.42 0.08 0.17 -0.04 1.64 1.43 1lwfB1 LEU 205 HG -0.70 -0.02 0.02 -0.04 1.64 0.90 1lwfB1 LEU 205 HD13 -0.73 -0.00 -0.10 -0.04 0.93 0.06 1lwfB1 LEU 205 HD23 -0.22 -0.03 -0.28 -0.04 0.89 0.32 1lwfB1 ARG 206 H -0.09 0.58 -0.03 -0.55 8.46 8.37 1lwfB1 ARG 206 HA -0.05 0.01 0.39 -0.75 4.34 3.93 1lwfB1 ARG 206 HB2 -0.03 0.10 0.26 -0.04 1.90 2.18 1lwfB1 ARG 206 HB3 -0.02 -0.02 -0.04 -0.04 1.80 1.68 1lwfB1 ARG 206 HG2 -0.05 -0.02 0.09 -0.04 1.67 1.64 1lwfB1 ARG 206 HG3 -0.06 0.01 -0.01 -0.04 1.67 1.57 1lwfB1 ARG 206 HD2 -0.04 -0.01 0.00 -0.04 3.22 3.13 1lwfB1 ARG 206 HD3 -0.02 0.00 0.01 -0.04 3.22 3.17 1lwfB1 GLN 207 H 0.01 0.53 -0.11 -0.55 8.47 8.35 1lwfB1 GLN 207 HA 0.02 0.00 0.46 -0.75 4.36 4.09 1lwfB1 GLN 207 HB2 0.05 0.14 0.10 -0.04 2.15 2.40 1lwfB1 GLN 207 HB3 0.03 -0.03 0.02 -0.04 2.02 2.00 1lwfB1 GLN 207 HG2 0.01 -0.05 0.03 -0.04 2.40 2.35 1lwfB1 GLN 207 HG3 0.01 0.02 0.09 -0.04 2.39 2.48 1lwfB1 GLN 207 HE21 0.02 -0.04 -0.02 -0.04 6.97 6.88 1lwfB1 GLN 207 HE22 0.01 -0.04 -0.00 -0.04 7.69 7.62 1lwfB1 HIS 208 H 0.13 0.31 -0.37 -0.55 8.41 7.94 1lwfB1 HIS 208 HA 0.11 -0.01 0.34 -0.75 4.63 4.32 1lwfB1 HIS 208 HB2 0.11 0.03 0.17 -0.04 3.26 3.53 1lwfB1 HIS 208 HB3 -0.01 0.15 0.20 -0.04 3.20 3.51 1lwfB1 HIS 208 HD2 0.11 -0.03 -0.41 -0.04 6.97 6.60 1lwfB1 HIS 208 HE1 0.23 -0.08 0.03 -0.04 7.75 7.89 1lwfB1 LEU 209 H 0.13 0.53 -0.16 -0.55 8.37 8.32 1lwfB1 LEU 209 HA 0.24 0.08 0.49 -0.75 4.35 4.40 1lwfB1 LEU 209 HB2 0.02 0.10 0.12 -0.04 1.64 1.83 1lwfB1 LEU 209 HB3 0.03 -0.07 -0.01 -0.04 1.64 1.55 1lwfB1 LEU 209 HG -0.01 0.12 -0.00 -0.04 1.64 1.72 1lwfB1 LEU 209 HD13 -0.08 -0.03 -0.10 -0.04 0.93 0.68 1lwfB1 LEU 209 HD23 -0.02 0.00 -0.08 -0.04 0.89 0.75 1lwfB1 LEU 210 H 0.06 0.56 -0.10 -0.55 8.37 8.34 1lwfB1 LEU 210 HA 0.04 -0.03 0.40 -0.75 4.35 4.01 1lwfB1 LEU 210 HB2 0.02 0.16 0.16 -0.04 1.64 1.94 1lwfB1 LEU 210 HB3 0.02 0.11 0.18 -0.04 1.64 1.91 1lwfB1 LEU 210 HG 0.02 -0.01 0.05 -0.04 1.64 1.66 1lwfB1 LEU 210 HD13 0.00 -0.03 -0.02 -0.04 0.93 0.85 1lwfB1 LEU 210 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.78 1lwfB1 ARG 211 H 0.04 0.61 -0.31 -0.55 8.46 8.25 1lwfB1 ARG 211 HA -0.04 -0.05 0.33 -0.75 4.34 3.83 1lwfB1 ARG 211 HB2 -0.06 -0.03 0.08 -0.04 1.90 1.86 1lwfB1 ARG 211 HB3 -0.11 0.25 0.06 -0.04 1.80 1.96 1lwfB1 ARG 211 HG2 -0.23 -0.02 -0.01 -0.04 1.67 1.37 1lwfB1 ARG 211 HG3 -0.19 -0.01 0.14 -0.04 1.67 1.57 1lwfB1 ARG 211 HD2 -0.10 -0.06 0.02 -0.04 3.22 3.05 1lwfB1 ARG 211 HD3 -0.06 -0.02 0.02 -0.04 3.22 3.12 1lwfB1 TRP 212 H 0.26 0.43 -0.78 -0.55 7.97 7.34 1lwfB1 TRP 212 HA -0.02 0.11 0.64 -0.75 4.62 4.58 1lwfB1 TRP 212 HB2 0.01 0.17 0.16 -0.04 3.23 3.54 1lwfB1 TRP 212 HB3 0.03 -0.07 0.09 -0.04 3.23 3.24 1lwfB1 TRP 212 HD1 -0.18 0.29 0.03 -0.04 7.22 7.32 1lwfB1 TRP 212 HE1 0.04 0.00 0.01 -0.04 10.20 10.21 1lwfB1 TRP 212 HE3 0.03 0.01 0.05 -0.04 7.59 7.63 1lwfB1 TRP 212 HZ2 0.03 -0.02 -0.04 -0.04 7.44 7.36 1lwfB1 TRP 212 HZ3 -0.00 -0.02 0.03 -0.04 7.13 7.09 1lwfB1 TRP 212 HH2 -0.00 -0.05 0.01 -0.04 7.19 7.10 1lwfB1 GLU 233 HA -0.01 -0.05 0.27 -0.75 4.29 3.74 1lwfB1 GLU 233 HB2 0.05 -0.03 0.07 -0.04 2.09 2.14 1lwfB1 GLU 233 HB3 0.04 0.00 -0.07 -0.04 1.99 1.92 1lwfB1 GLU 233 HG2 0.05 -0.01 0.06 -0.04 2.34 2.40 1lwfB1 GLU 233 HG3 0.09 -0.03 0.02 -0.04 2.34 2.37 1lwfB1 LEU 234 H -0.26 0.19 0.25 -0.55 8.37 8.00 1lwfB1 LEU 234 HA -0.16 0.16 0.88 -0.75 4.35 4.47 1lwfB1 LEU 234 HB2 0.01 0.36 0.05 -0.04 1.64 2.02 1lwfB1 LEU 234 HB3 -0.01 -0.06 -0.11 -0.04 1.64 1.42 1lwfB1 LEU 234 HG 0.27 -0.01 0.01 -0.04 1.64 1.87 1lwfB1 LEU 234 HD13 0.11 0.07 -0.23 -0.04 0.93 0.84 1lwfB1 LEU 234 HD23 0.33 -0.02 -0.18 -0.04 0.89 0.98 1lwfB1 HIS 235 H -0.07 0.17 0.01 -0.55 8.41 7.97 1lwfB1 HIS 235 HA -0.20 0.31 0.83 -0.75 4.63 4.82 1lwfB1 HIS 235 HB2 -0.07 -0.05 0.17 -0.04 3.26 3.27 1lwfB1 HIS 235 HB3 -0.13 0.04 0.14 -0.04 3.20 3.21 1lwfB1 HIS 235 HD2 0.05 0.01 -0.10 -0.04 6.97 6.88 1lwfB1 HIS 235 HE1 -0.04 -0.09 -0.03 -0.04 7.75 7.55 1lwfB1 PRO 236 HA -2.29 -0.03 0.31 -0.51 4.44 1.93 1lwfB1 PRO 236 HB2 -0.36 0.17 -0.19 -0.04 2.28 1.86 1lwfB1 PRO 236 HB3 -0.50 0.14 -0.11 -0.04 2.02 1.51 1lwfB1 PRO 236 HG2 -0.22 0.13 -0.20 -0.04 2.03 1.69 1lwfB1 PRO 236 HG3 -0.43 -0.08 -0.15 -0.04 2.03 1.33 1lwfB1 PRO 236 HD2 -0.24 0.28 -0.24 -0.04 3.68 3.44 1lwfB1 PRO 236 HD3 -0.28 -0.05 -0.38 -0.04 3.65 2.90 1lwfB1 ASP 237 H -0.31 0.25 -0.08 -0.55 8.40 7.71 1lwfB1 ASP 237 HA -0.20 0.15 0.43 -0.75 4.63 4.26 1lwfB1 ASP 237 HB2 -0.14 0.17 0.14 -0.04 2.71 2.85 1lwfB1 ASP 237 HB3 -0.12 -0.07 0.05 -0.04 2.70 2.52 1lwfB1 LYS 238 H -0.27 0.25 -0.24 -0.55 8.42 7.61 1lwfB1 LYS 238 HA -0.01 -0.00 0.33 -0.75 4.32 3.89 1lwfB1 LYS 238 HB2 -0.00 0.15 0.09 -0.04 1.87 2.07 1lwfB1 LYS 238 HB3 0.09 -0.08 0.19 -0.04 1.79 1.95 1lwfB1 LYS 238 HG2 -0.04 -0.05 0.03 -0.04 1.46 1.36 1lwfB1 LYS 238 HG3 -0.05 0.07 0.07 -0.04 1.46 1.51 1lwfB1 LYS 238 HD2 0.03 -0.01 0.05 -0.04 1.69 1.73 1lwfB1 LYS 238 HD3 0.02 -0.03 0.06 -0.04 1.68 1.69 1lwfB1 LYS 238 HE2 -0.06 -0.01 0.02 -0.04 2.99 2.90 1lwfB1 LYS 238 HE3 -0.15 0.02 0.03 -0.04 2.99 2.86 1lwfB1 TRP 239 H -0.10 0.38 -0.91 -0.55 7.97 6.79 1lwfB1 TRP 239 HA 0.04 0.12 1.02 -0.75 4.62 5.06 1lwfB1 TRP 239 HB2 -0.01 0.08 0.22 -0.04 3.23 3.48 1lwfB1 TRP 239 HB3 0.05 -0.08 0.01 -0.04 3.23 3.17 1lwfB1 TRP 239 HD1 0.08 0.05 -0.31 -0.04 7.22 7.00 1lwfB1 TRP 239 HE1 0.10 -0.08 -0.12 -0.04 10.20 10.06 1lwfB1 TRP 239 HE3 -0.12 0.04 0.02 -0.04 7.59 7.48 1lwfB1 TRP 239 HZ2 0.03 -0.08 -0.13 -0.04 7.44 7.23 1lwfB1 TRP 239 HZ3 -0.16 0.01 -0.01 -0.04 7.13 6.92 1lwfB1 TRP 239 HH2 -0.02 -0.04 -0.12 -0.04 7.19 6.97 1lwfB1 THR 240 H 0.17 0.19 0.12 -0.55 8.28 8.22 1lwfB1 THR 240 HA 0.13 0.24 1.03 -0.75 4.39 5.04 1lwfB1 THR 240 HB 0.08 0.03 0.04 -0.04 4.32 4.42 1lwfB1 THR 240 HG23 0.06 0.02 -0.09 -0.04 1.22 1.17 1lwfB1 VAL 241 H 0.10 0.17 0.17 -0.55 8.24 8.14 1lwfB1 VAL 241 HA 0.07 -0.19 0.60 -0.75 4.13 3.86 1lwfB1 VAL 241 HB 0.09 -0.01 0.20 -0.04 2.12 2.35 1lwfB1 VAL 241 HG13 0.10 0.02 -0.10 -0.04 0.97 0.94 1lwfB1 VAL 241 HG23 0.11 -0.03 -0.01 -0.04 0.95 0.98 1lwfB1 GLN 242 H 0.03 0.15 0.22 -0.55 8.47 8.33 1lwfB1 GLN 242 HA 0.06 0.04 0.34 -0.75 4.36 4.05 1lwfB1 GLN 242 HB2 0.05 0.04 0.07 -0.04 2.15 2.26 1lwfB1 GLN 242 HB3 0.02 0.00 0.13 -0.04 2.02 2.13 1lwfB1 GLN 242 HG2 0.02 -0.10 -0.08 -0.04 2.40 2.20 1lwfB1 GLN 242 HG3 0.10 0.05 -0.23 -0.04 2.39 2.27 1lwfB1 GLN 242 HE21 0.06 -0.05 -0.03 -0.04 6.97 6.91 1lwfB1 GLN 242 HE22 0.07 0.14 -0.06 -0.04 7.69 7.81 1lwfB1 PRO 243 HA 0.06 0.10 0.49 -0.51 4.44 4.58 1lwfB1 PRO 243 HB2 0.03 -0.06 -0.11 -0.04 2.28 2.10 1lwfB1 PRO 243 HB3 0.02 0.15 0.04 -0.04 2.02 2.19 1lwfB1 PRO 243 HG2 0.03 -0.04 0.04 -0.04 2.03 2.03 1lwfB1 PRO 243 HG3 0.04 0.11 0.02 -0.04 2.03 2.17 1lwfB1 PRO 243 HD2 0.05 0.03 0.17 -0.04 3.68 3.89 1lwfB1 PRO 243 HD3 0.05 0.10 0.21 -0.04 3.65 3.96 1lwfB1 ILE 244 H 0.02 0.22 0.15 -0.55 8.25 8.10 1lwfB1 ILE 244 HA 0.08 0.14 0.61 -0.75 4.18 4.25 1lwfB1 ILE 244 HB -0.03 -0.01 0.12 -0.04 1.89 1.93 1lwfB1 ILE 244 HG12 0.10 0.02 -0.01 -0.04 1.49 1.56 1lwfB1 ILE 244 HG13 0.05 -0.05 -0.02 -0.04 1.21 1.16 1lwfB1 ILE 244 HG23 0.05 -0.00 -0.20 -0.04 0.93 0.74 1lwfB1 ILE 244 HD13 0.20 0.01 -0.10 -0.04 0.88 0.95 1lwfB1 VAL 245 H 0.05 0.25 0.14 -0.55 8.24 8.13 1lwfB1 VAL 245 HA 0.01 0.18 0.94 -0.75 4.13 4.51 1lwfB1 VAL 245 HB 0.03 0.03 -0.10 -0.04 2.12 2.04 1lwfB1 VAL 245 HG13 0.05 0.00 -0.03 -0.04 0.97 0.94 1lwfB1 VAL 245 HG23 0.03 -0.01 -0.12 -0.04 0.95 0.82 1lwfB1 LEU 246 H 0.02 0.16 0.11 -0.55 8.37 8.12 1lwfB1 LEU 246 HA 0.06 0.20 0.82 -0.75 4.35 4.68 1lwfB1 LEU 246 HB2 0.03 -0.05 0.03 -0.04 1.64 1.60 1lwfB1 LEU 246 HB3 0.07 0.03 0.00 -0.04 1.64 1.69 1lwfB1 LEU 246 HG -0.03 0.05 -0.21 -0.04 1.64 1.41 1lwfB1 LEU 246 HD13 -0.05 -0.02 -0.10 -0.04 0.93 0.71 1lwfB1 LEU 246 HD23 -0.01 0.03 -0.13 -0.04 0.89 0.74 1lwfB1 PRO 247 HA 0.06 0.06 0.46 -0.51 4.44 4.51 1lwfB1 PRO 247 HB2 -0.03 -0.03 -0.10 -0.04 2.28 2.08 1lwfB1 PRO 247 HB3 0.04 0.06 0.04 -0.04 2.02 2.12 1lwfB1 PRO 247 HG2 0.41 -0.03 0.01 -0.04 2.03 2.39 1lwfB1 PRO 247 HG3 0.17 0.02 0.01 -0.04 2.03 2.19 1lwfB1 PRO 247 HD2 0.15 0.07 0.19 -0.04 3.68 4.05 1lwfB1 PRO 247 HD3 0.11 0.25 0.17 -0.04 3.65 4.13 1lwfB1 GLU 248 H 0.03 0.21 0.15 -0.55 8.60 8.44 1lwfB1 GLU 248 HA 0.38 0.14 0.85 -0.75 4.29 4.91 1lwfB1 GLU 248 HB2 0.06 -0.03 0.10 -0.04 2.09 2.18 1lwfB1 GLU 248 HB3 0.11 0.01 -0.02 -0.04 1.99 2.05 1lwfB1 GLU 248 HG2 0.12 -0.02 -0.06 -0.04 2.34 2.34 1lwfB1 GLU 248 HG3 0.14 0.11 -0.51 -0.04 2.34 2.04 1lwfB1 LYS 249 H 0.22 0.24 0.08 -0.55 8.42 8.41 1lwfB1 LYS 249 HA -0.28 0.18 0.90 -0.75 4.32 4.37 1lwfB1 LYS 249 HB2 -2.24 -0.01 -0.24 -0.04 1.87 -0.67 1lwfB1 LYS 249 HB3 -0.76 0.03 0.04 -0.04 1.79 1.06 1lwfB1 LYS 249 HG2 -1.45 -0.01 -0.39 -0.04 1.46 -0.43 1lwfB1 LYS 249 HG3 -1.42 -0.03 -0.09 -0.04 1.46 -0.12 1lwfB1 LYS 249 HD2 -0.41 -0.04 0.02 -0.04 1.69 1.23 1lwfB1 LYS 249 HD3 -0.35 0.23 -0.17 -0.04 1.68 1.34 1lwfB1 LYS 249 HE2 -0.21 0.01 -0.05 -0.04 2.99 2.71 1lwfB1 LYS 249 HE3 -0.30 0.00 -0.17 -0.04 2.99 2.48 1lwfB1 ASP 250 H -0.17 0.11 0.15 -0.55 8.40 7.95 1lwfB1 ASP 250 HA 0.04 0.14 0.59 -0.75 4.63 4.65 1lwfB1 ASP 250 HB2 -0.01 0.01 0.01 -0.04 2.71 2.68 1lwfB1 ASP 250 HB3 -0.01 0.04 0.08 -0.04 2.70 2.77 1lwfB1 SER 251 H -0.15 0.09 0.12 -0.55 8.46 7.97 1lwfB1 SER 251 HA 0.14 0.21 0.83 -0.75 4.49 4.91 1lwfB1 SER 251 HB2 0.03 0.03 -0.03 -0.04 3.95 3.94 1lwfB1 SER 251 HB3 0.01 0.03 -0.09 -0.04 3.93 3.84 1lwfB1 TRP 252 H 0.32 0.30 0.13 -0.55 7.97 8.18 1lwfB1 TRP 252 HA 0.00 0.12 0.99 -0.75 4.62 4.98 1lwfB1 TRP 252 HB2 -0.00 0.18 0.09 -0.04 3.23 3.45 1lwfB1 TRP 252 HB3 0.00 0.02 -0.03 -0.04 3.23 3.17 1lwfB1 TRP 252 HD1 -0.00 0.01 -0.26 -0.04 7.22 6.92 1lwfB1 TRP 252 HE1 -0.00 0.21 -0.12 -0.04 10.20 10.25 1lwfB1 TRP 252 HE3 0.00 -0.08 -0.25 -0.04 7.59 7.22 1lwfB1 TRP 252 HZ2 -0.01 -0.01 0.05 -0.04 7.44 7.43 1lwfB1 TRP 252 HZ3 0.00 0.06 -0.15 -0.04 7.13 7.00 1lwfB1 TRP 252 HH2 -0.00 0.31 -0.10 -0.04 7.19 7.35 1lwfB1 THR 253 H 0.09 0.05 0.17 -0.55 8.28 8.05 1lwfB1 THR 253 HA 0.08 0.31 0.88 -0.75 4.39 4.91 1lwfB1 THR 253 HB 0.03 0.16 0.05 -0.04 4.32 4.53 1lwfB1 THR 253 HG23 0.00 0.01 -0.08 -0.04 1.22 1.10 1lwfB1 VAL 254 H 0.05 0.50 0.06 -0.55 8.24 8.31 1lwfB1 VAL 254 HA 0.07 0.07 0.30 -0.75 4.13 3.81 1lwfB1 VAL 254 HB 0.04 -0.08 0.10 -0.04 2.12 2.14 1lwfB1 VAL 254 HG13 0.03 -0.00 -0.10 -0.04 0.97 0.86 1lwfB1 VAL 254 HG23 0.03 0.07 -0.04 -0.04 0.95 0.97 1lwfB1 ASN 255 H 0.05 0.51 -0.04 -0.55 8.53 8.50 1lwfB1 ASN 255 HA 0.05 0.05 0.35 -0.75 4.76 4.46 1lwfB1 ASN 255 HB2 0.03 0.06 0.07 -0.04 2.88 2.99 1lwfB1 ASN 255 HB3 0.03 -0.09 0.08 -0.04 2.79 2.76 1lwfB1 ASN 255 HD21 0.01 0.03 -0.04 -0.04 7.03 6.99 1lwfB1 ASN 255 HD22 0.01 -0.00 -0.04 -0.04 7.74 7.66 1lwfB1 ASP 256 H 0.07 0.02 -0.15 -0.55 8.40 7.80 1lwfB1 ASP 256 HA 0.10 0.03 0.28 -0.75 4.63 4.29 1lwfB1 ASP 256 HB2 0.24 0.03 0.19 -0.04 2.71 3.13 1lwfB1 ASP 256 HB3 0.18 0.07 -0.00 -0.04 2.70 2.91 1lwfB1 ILE 257 H 0.24 0.59 -0.23 -0.55 8.25 8.30 1lwfB1 ILE 257 HA 0.17 -0.01 0.30 -0.75 4.18 3.88 1lwfB1 ILE 257 HB 0.07 0.11 0.05 -0.04 1.89 2.08 1lwfB1 ILE 257 HG12 0.21 0.20 -0.11 -0.04 1.49 1.75 1lwfB1 ILE 257 HG13 0.04 0.03 -0.14 -0.04 1.21 1.11 1lwfB1 ILE 257 HG23 -0.04 -0.01 -0.15 -0.04 0.93 0.69 1lwfB1 ILE 257 HD13 -0.05 -0.03 -0.10 -0.04 0.88 0.66 1lwfB1 GLN 258 H 0.09 0.66 -0.03 -0.55 8.47 8.64 1lwfB1 GLN 258 HA 0.05 -0.04 0.37 -0.75 4.36 3.98 1lwfB1 GLN 258 HB2 0.06 0.16 0.25 -0.04 2.15 2.58 1lwfB1 GLN 258 HB3 0.06 -0.09 -0.00 -0.04 2.02 1.95 1lwfB1 GLN 258 HG2 0.04 -0.06 0.04 -0.04 2.40 2.38 1lwfB1 GLN 258 HG3 0.05 0.24 0.10 -0.04 2.39 2.74 1lwfB1 GLN 258 HE21 0.02 -0.04 -0.02 -0.04 6.97 6.89 1lwfB1 GLN 258 HE22 0.03 0.03 -0.01 -0.04 7.69 7.70 1lwfB1 LYS 259 H 0.11 0.63 -0.10 -0.55 8.42 8.50 1lwfB1 LYS 259 HA 0.14 -0.03 0.42 -0.75 4.32 4.09 1lwfB1 LYS 259 HB2 0.12 0.12 0.08 -0.04 1.87 2.15 1lwfB1 LYS 259 HB3 0.13 0.01 -0.01 -0.04 1.79 1.88 1lwfB1 LYS 259 HG2 0.07 -0.02 0.01 -0.04 1.46 1.48 1lwfB1 LYS 259 HG3 0.07 -0.02 -0.03 -0.04 1.46 1.44 1lwfB1 LYS 259 HD2 0.02 -0.04 -0.05 -0.04 1.69 1.58 1lwfB1 LYS 259 HD3 0.04 -0.06 -0.13 -0.04 1.68 1.49 1lwfB1 LYS 259 HE2 0.07 0.06 -0.04 -0.04 2.99 3.04 1lwfB1 LYS 259 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 1lwfB1 LEU 260 H 0.17 0.59 -0.14 -0.55 8.37 8.44 1lwfB1 LEU 260 HA 0.11 0.04 0.47 -0.75 4.35 4.22 1lwfB1 LEU 260 HB2 0.32 -0.01 0.08 -0.04 1.64 1.99 1lwfB1 LEU 260 HB3 0.10 0.12 0.17 -0.04 1.64 2.00 1lwfB1 LEU 260 HG -0.04 -0.04 -0.25 -0.04 1.64 1.27 1lwfB1 LEU 260 HD13 0.09 0.01 0.04 -0.04 0.93 1.02 1lwfB1 LEU 260 HD23 -0.30 -0.02 -0.06 -0.04 0.89 0.47 1lwfB1 VAL 261 H 0.05 0.65 -0.06 -0.55 8.24 8.33 1lwfB1 VAL 261 HA -0.03 0.00 0.44 -0.75 4.13 3.79 1lwfB1 VAL 261 HB 0.03 0.14 0.12 -0.04 2.12 2.36 1lwfB1 VAL 261 HG13 -0.00 -0.03 -0.11 -0.04 0.97 0.79 1lwfB1 VAL 261 HG23 -0.02 0.01 -0.09 -0.04 0.95 0.81 1lwfB1 GLY 262 H 0.09 0.51 -0.21 -0.55 8.43 8.27 1lwfB1 GLY 262 HA2 0.10 -0.00 0.37 -0.51 4.01 3.97 1lwfB1 GLY 262 HA3 0.20 0.05 0.28 -0.51 4.01 4.03 1lwfB1 LYS 263 H -0.01 0.48 -0.09 -0.55 8.42 8.24 1lwfB1 LYS 263 HA -2.00 -0.01 0.34 -0.75 4.32 1.90 1lwfB1 LYS 263 HB2 -0.38 0.00 0.06 -0.04 1.87 1.50 1lwfB1 LYS 263 HB3 -0.10 0.09 0.18 -0.04 1.79 1.91 1lwfB1 LYS 263 HG2 -0.08 -0.00 -0.08 -0.04 1.46 1.25 1lwfB1 LYS 263 HG3 -0.21 -0.04 -0.52 -0.04 1.46 0.65 1lwfB1 LYS 263 HD2 0.00 0.04 -0.07 -0.04 1.69 1.62 1lwfB1 LYS 263 HD3 -0.36 -0.09 -0.03 -0.04 1.68 1.16 1lwfB1 LYS 263 HE2 0.22 -0.06 -0.01 -0.04 2.99 3.10 1lwfB1 LYS 263 HE3 0.07 -0.08 0.03 -0.04 2.99 2.96 1lwfB1 LEU 264 H -0.11 0.57 -0.20 -0.55 8.37 8.08 1lwfB1 LEU 264 HA -0.13 0.03 0.28 -0.75 4.35 3.77 1lwfB1 LEU 264 HB2 -0.07 0.04 0.15 -0.04 1.64 1.71 1lwfB1 LEU 264 HB3 -0.09 -0.03 -0.15 -0.04 1.64 1.32 1lwfB1 LEU 264 HG -0.07 0.15 0.05 -0.04 1.64 1.72 1lwfB1 LEU 264 HD13 -0.09 -0.02 -0.06 -0.04 0.93 0.72 1lwfB1 LEU 264 HD23 -0.10 -0.01 -0.06 -0.04 0.89 0.68 1lwfB1 ASN 265 H -0.06 0.69 -0.16 -0.55 8.53 8.46 1lwfB1 ASN 265 HA -0.07 -0.03 0.30 -0.75 4.76 4.20 1lwfB1 ASN 265 HB2 -0.00 -0.03 0.11 -0.04 2.88 2.91 1lwfB1 ASN 265 HB3 0.03 0.12 0.23 -0.04 2.79 3.14 1lwfB1 ASN 265 HD21 0.07 -0.06 -0.08 -0.04 7.03 6.92 1lwfB1 ASN 265 HD22 0.11 0.01 -0.00 -0.04 7.74 7.82 1lwfB1 TRP 266 H 0.08 0.68 -0.06 -0.55 7.97 8.11 1lwfB1 TRP 266 HA -0.14 -0.06 0.36 -0.75 4.62 4.03 1lwfB1 TRP 266 HB2 0.05 -0.12 0.07 -0.04 3.23 3.19 1lwfB1 TRP 266 HB3 -0.76 0.20 0.16 -0.04 3.23 2.79 1lwfB1 TRP 266 HD1 0.15 -0.06 -0.03 -0.04 7.22 7.25 1lwfB1 TRP 266 HE1 0.42 -0.05 -0.07 -0.04 10.20 10.45 1lwfB1 TRP 266 HE3 -1.08 0.34 0.06 -0.04 7.59 6.87 1lwfB1 TRP 266 HZ2 -0.07 -0.03 -0.08 -0.04 7.44 7.22 1lwfB1 TRP 266 HZ3 -0.44 0.06 -0.07 -0.04 7.13 6.63 1lwfB1 TRP 266 HH2 -0.39 0.06 -0.13 -0.04 7.19 6.69 1lwfB1 ALA 267 H -0.19 0.69 -0.22 -0.55 8.40 8.14 1lwfB1 ALA 267 HA -1.44 -0.08 0.37 -0.75 4.34 2.45 1lwfB1 ALA 267 HB3 -0.30 0.02 0.08 -0.04 1.41 1.18 1lwfB1 SER 268 H -0.27 0.62 -0.33 -0.55 8.46 7.93 1lwfB1 SER 268 HA -0.16 0.25 0.43 -0.75 4.49 4.25 1lwfB1 SER 268 HB2 -0.13 -0.06 0.09 -0.04 3.95 3.81 1lwfB1 SER 268 HB3 -0.14 -0.04 0.09 -0.04 3.93 3.80 1lwfB1 GLN 269 H -0.52 0.58 -0.33 -0.55 8.47 7.66 1lwfB1 GLN 269 HA -0.32 -0.01 0.37 -0.75 4.36 3.65 1lwfB1 GLN 269 HB2 -1.02 0.05 0.07 -0.04 2.15 1.21 1lwfB1 GLN 269 HB3 -0.88 -0.07 0.00 -0.04 2.02 1.04 1lwfB1 GLN 269 HG2 -0.35 -0.08 0.02 -0.04 2.40 1.94 1lwfB1 GLN 269 HG3 -0.40 0.14 0.11 -0.04 2.39 2.19 1lwfB1 GLN 269 HE21 -0.05 -0.08 -0.02 -0.04 6.97 6.78 1lwfB1 GLN 269 HE22 -0.25 -0.01 -0.01 -0.04 7.69 7.38 1lwfB1 ILE 270 H -0.53 0.28 -0.23 -0.55 8.25 7.23 1lwfB1 ILE 270 HA -0.34 0.16 0.72 -0.75 4.18 3.96 1lwfB1 ILE 270 HB -0.40 0.09 0.18 -0.04 1.89 1.72 1lwfB1 ILE 270 HG12 -0.15 0.16 0.06 -0.04 1.49 1.52 1lwfB1 ILE 270 HG13 -0.54 -0.10 -0.05 -0.04 1.21 0.48 1lwfB1 ILE 270 HG23 -0.78 -0.00 -0.05 -0.04 0.93 0.06 1lwfB1 ILE 270 HD13 -0.24 -0.03 -0.01 -0.04 0.88 0.56 1lwfB1 TYR 271 H -0.14 0.55 0.07 -0.55 8.29 8.21 1lwfB1 TYR 271 HA -0.17 0.19 0.92 -0.75 4.56 4.74 1lwfB1 TYR 271 HB2 -0.20 0.00 0.16 -0.04 3.06 2.98 1lwfB1 TYR 271 HB3 -0.16 -0.12 0.06 -0.04 2.98 2.72 1lwfB1 TYR 271 HD2 -0.23 -0.00 0.02 -0.04 7.15 6.90 1lwfB1 TYR 271 HE2 -0.15 0.10 -0.02 -0.04 6.85 6.73 1lwfB1 PRO 272 HA -0.10 0.23 0.49 -0.51 4.44 4.55 1lwfB1 PRO 272 HB2 -0.06 -0.06 0.00 -0.04 2.28 2.11 1lwfB1 PRO 272 HB3 -0.08 -0.03 0.10 -0.04 2.02 1.97 1lwfB1 PRO 272 HG2 -0.10 -0.02 0.04 -0.04 2.03 1.90 1lwfB1 PRO 272 HG3 -0.13 0.17 -0.04 -0.04 2.03 1.99 1lwfB1 PRO 272 HD2 -0.10 -0.01 0.18 -0.04 3.68 3.71 1lwfB1 PRO 272 HD3 -0.19 0.50 -0.17 -0.04 3.65 3.76 1lwfB1 GLY 273 H -0.02 0.09 -0.42 -0.55 8.43 7.52 1lwfB1 GLY 273 HA2 -0.04 0.05 0.43 -0.51 4.01 3.94 1lwfB1 GLY 273 HA3 -0.04 -0.01 0.24 -0.51 4.01 3.69 1lwfB1 ILE 274 H -0.06 0.46 -0.31 -0.55 8.25 7.79 1lwfB1 ILE 274 HA -0.09 -0.04 0.46 -0.75 4.18 3.76 1lwfB1 ILE 274 HB -0.11 0.17 0.10 -0.04 1.89 2.01 1lwfB1 ILE 274 HG12 -0.15 -0.05 0.01 -0.04 1.49 1.25 1lwfB1 ILE 274 HG13 -0.11 -0.05 -0.01 -0.04 1.21 1.01 1lwfB1 ILE 274 HG23 -0.11 -0.02 -0.29 -0.04 0.93 0.46 1lwfB1 ILE 274 HD13 -0.21 0.02 -0.12 -0.04 0.88 0.53 1lwfB1 LYS 275 H -0.08 0.15 0.24 -0.55 8.42 8.18 1lwfB1 LYS 275 HA -0.06 0.19 0.84 -0.75 4.32 4.54 1lwfB1 LYS 275 HB2 -0.06 0.04 0.15 -0.04 1.87 1.96 1lwfB1 LYS 275 HB3 -0.05 -0.27 0.07 -0.04 1.79 1.50 1lwfB1 LYS 275 HG2 -0.05 0.02 -0.03 -0.04 1.46 1.35 1lwfB1 LYS 275 HG3 -0.05 0.29 -0.14 -0.04 1.46 1.52 1lwfB1 LYS 275 HD2 -0.04 0.04 0.02 -0.04 1.69 1.67 1lwfB1 LYS 275 HD3 -0.04 -0.15 0.03 -0.04 1.68 1.47 1lwfB1 LYS 275 HE2 -0.03 -0.04 0.00 -0.04 2.99 2.88 1lwfB1 LYS 275 HE3 -0.04 -0.04 -0.00 -0.04 2.99 2.87 1lwfB1 VAL 276 H -0.05 0.13 0.17 -0.55 8.24 7.93 1lwfB1 VAL 276 HA -0.07 0.18 0.77 -0.75 4.13 4.26 1lwfB1 VAL 276 HB -0.06 0.14 -0.27 -0.04 2.12 1.89 1lwfB1 VAL 276 HG13 -0.04 0.00 -0.08 -0.04 0.97 0.81 1lwfB1 VAL 276 HG23 -0.05 0.02 0.07 -0.04 0.95 0.95 1lwfB1 ARG 277 H -0.05 0.12 0.08 -0.55 8.46 8.06 1lwfB1 ARG 277 HA -0.04 0.15 0.41 -0.75 4.34 4.11 1lwfB1 ARG 277 HB2 -0.03 0.10 0.10 -0.04 1.90 2.02 1lwfB1 ARG 277 HB3 -0.04 -0.00 0.17 -0.04 1.80 1.89 1lwfB1 ARG 277 HG2 -0.04 -0.02 -0.03 -0.04 1.67 1.54 1lwfB1 ARG 277 HG3 -0.03 0.00 -0.53 -0.04 1.67 1.07 1lwfB1 ARG 277 HD2 -0.03 0.02 -0.04 -0.04 3.22 3.14 1lwfB1 ARG 277 HD3 -0.03 0.05 -0.01 -0.04 3.22 3.19 1lwfB1 GLN 278 H -0.05 0.16 -0.04 -0.55 8.47 7.99 1lwfB1 GLN 278 HA -0.05 0.07 0.34 -0.75 4.36 3.97 1lwfB1 GLN 278 HB2 -0.07 0.06 -0.03 -0.04 2.15 2.07 1lwfB1 GLN 278 HB3 -0.07 -0.09 -0.22 -0.04 2.02 1.61 1lwfB1 GLN 278 HG2 -0.05 0.02 0.00 -0.04 2.40 2.33 1lwfB1 GLN 278 HG3 -0.05 0.05 -0.20 -0.04 2.39 2.15 1lwfB1 GLN 278 HE21 -0.03 0.04 -0.04 -0.04 6.97 6.90 1lwfB1 GLN 278 HE22 -0.03 0.04 -0.03 -0.04 7.69 7.62 1lwfB1 LEU 279 H -0.07 0.11 -0.56 -0.55 8.37 7.30 1lwfB1 LEU 279 HA -0.10 0.03 0.53 -0.75 4.35 4.06 1lwfB1 LEU 279 HB2 -0.08 0.13 0.03 -0.04 1.64 1.68 1lwfB1 LEU 279 HB3 -0.09 0.04 -0.05 -0.04 1.64 1.50 1lwfB1 LEU 279 HG -0.13 -0.14 -0.07 -0.04 1.64 1.26 1lwfB1 LEU 279 HD13 -0.14 0.04 -0.06 -0.04 0.93 0.73 1lwfB1 LEU 279 HD23 -0.24 0.01 -0.06 -0.04 0.89 0.56 1lwfB1 CYS 280 H -0.04 0.49 -0.01 -0.55 8.50 8.39 1lwfB1 CYS 280 HA -0.02 0.03 0.36 -0.75 4.58 4.20 1lwfB1 CYS 280 HB2 -0.03 0.08 0.20 -0.04 2.97 3.18 1lwfB1 CYS 280 HB3 -0.02 -0.05 -0.00 -0.04 2.97 2.86 1lwfB1 LYS 281 H -0.04 0.25 -0.60 -0.55 8.42 7.48 1lwfB1 LYS 281 HA -0.02 0.07 0.55 -0.75 4.32 4.16 1lwfB1 LYS 281 HB2 -0.03 0.23 0.18 -0.04 1.87 2.20 1lwfB1 LYS 281 HB3 -0.02 -0.03 0.00 -0.04 1.79 1.70 1lwfB1 LYS 281 HG2 -0.02 -0.00 0.01 -0.04 1.46 1.40 1lwfB1 LYS 281 HG3 -0.03 0.08 -0.06 -0.04 1.46 1.41 1lwfB1 LYS 281 HD2 -0.03 -0.09 -0.07 -0.04 1.69 1.47 1lwfB1 LYS 281 HD3 -0.03 -0.02 0.01 -0.04 1.68 1.60 1lwfB1 LYS 281 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 1lwfB1 LYS 281 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 1lwfB1 LEU 282 H -0.04 0.27 -0.00 -0.55 8.37 8.05 1lwfB1 LEU 282 HA -0.02 -0.01 0.30 -0.75 4.35 3.87 1lwfB1 LEU 282 HB2 -0.04 0.16 0.06 -0.04 1.64 1.78 1lwfB1 LEU 282 HB3 -0.03 0.02 0.09 -0.04 1.64 1.68 1lwfB1 LEU 282 HG -0.07 0.17 0.23 -0.04 1.64 1.94 1lwfB1 LEU 282 HD13 -0.11 -0.01 0.05 -0.04 0.93 0.82 1lwfB1 LEU 282 HD23 -0.04 -0.04 0.13 -0.04 0.89 0.89 1lwfB1 LEU 283 H -0.01 0.08 -1.13 -0.55 8.37 6.77 1lwfB1 LEU 283 HA 0.01 0.19 0.97 -0.75 4.35 4.77 1lwfB1 LEU 283 HB2 -0.00 0.04 -0.02 -0.04 1.64 1.62 1lwfB1 LEU 283 HB3 0.01 -0.04 -0.03 -0.04 1.64 1.55 1lwfB1 LEU 283 HG 0.02 -0.03 0.02 -0.04 1.64 1.61 1lwfB1 LEU 283 HD13 0.01 0.06 -0.29 -0.04 0.93 0.68 1lwfB1 LEU 283 HD23 0.02 -0.02 -0.09 -0.04 0.89 0.76 1lwfB1 ARG 284 H -0.01 0.48 0.06 -0.55 8.46 8.44 1lwfB1 ARG 284 HA 0.00 -0.02 0.47 -0.75 4.34 4.03 1lwfB1 ARG 284 HB2 -0.00 -0.08 0.04 -0.04 1.90 1.81 1lwfB1 ARG 284 HB3 -0.00 0.04 0.18 -0.04 1.80 1.98 1lwfB1 ARG 284 HG2 -0.01 0.33 0.25 -0.04 1.67 2.20 1lwfB1 ARG 284 HG3 -0.00 -0.06 0.08 -0.04 1.67 1.65 1lwfB1 ARG 284 HD2 -0.01 -0.06 0.04 -0.04 3.22 3.15 1lwfB1 ARG 284 HD3 -0.01 -0.05 0.00 -0.04 3.22 3.13 1lwfB1 GLY 285 H 0.00 0.11 0.22 -0.55 8.43 8.21 1lwfB1 GLY 285 HA2 0.00 -0.04 0.36 -0.51 4.01 3.82 1lwfB1 GLY 285 HA3 0.00 0.18 0.70 -0.51 4.01 4.38 1lwfB1 THR 286 H 0.00 0.12 0.08 -0.55 8.28 7.94 1lwfB1 THR 286 HA 0.01 0.24 0.85 -0.75 4.39 4.73 1lwfB1 THR 286 HB 0.01 0.03 0.11 -0.04 4.32 4.43 1lwfB1 THR 286 HG23 0.00 -0.00 0.02 -0.04 1.22 1.20 1lwfB1 LYS 287 H 0.01 0.42 -0.10 -0.55 8.42 8.20 1lwfB1 LYS 287 HA 0.01 0.06 0.54 -0.75 4.32 4.17 1lwfB1 LYS 287 HB2 0.02 0.08 -0.08 -0.04 1.87 1.84 1lwfB1 LYS 287 HB3 0.01 -0.04 0.03 -0.04 1.79 1.76 1lwfB1 LYS 287 HG2 0.01 0.07 -0.11 -0.04 1.46 1.39 1lwfB1 LYS 287 HG3 0.02 0.05 -0.04 -0.04 1.46 1.44 1lwfB1 LYS 287 HD2 0.01 -0.13 -0.18 -0.04 1.69 1.35 1lwfB1 LYS 287 HD3 0.01 0.19 -0.29 -0.04 1.68 1.54 1lwfB1 LYS 287 HE2 0.02 0.11 -0.06 -0.04 2.99 3.01 1lwfB1 LYS 287 HE3 0.02 -0.09 -0.06 -0.04 2.99 2.81 1lwfB1 ALA 288 H 0.01 0.09 0.17 -0.55 8.40 8.13 1lwfB1 ALA 288 HA 0.01 0.16 0.62 -0.75 4.34 4.38 1lwfB1 ALA 288 HB3 0.01 -0.00 0.14 -0.04 1.41 1.51 1lwfB1 LEU 289 H 0.01 0.19 0.18 -0.55 8.37 8.20 1lwfB1 LEU 289 HA 0.02 0.12 0.31 -0.75 4.35 4.05 1lwfB1 LEU 289 HB2 0.01 -0.00 0.18 -0.04 1.64 1.78 1lwfB1 LEU 289 HB3 0.01 0.00 -0.05 -0.04 1.64 1.56 1lwfB1 LEU 289 HG 0.02 -0.04 0.02 -0.04 1.64 1.60 1lwfB1 LEU 289 HD13 0.02 0.03 -0.01 -0.04 0.93 0.93 1lwfB1 LEU 289 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 1lwfB1 THR 290 H 0.01 0.06 -0.23 -0.55 8.28 7.57 1lwfB1 THR 290 HA 0.01 0.09 0.56 -0.75 4.39 4.30 1lwfB1 THR 290 HB 0.00 0.04 -0.01 -0.04 4.32 4.32 1lwfB1 THR 290 HG23 0.00 0.01 0.00 -0.04 1.22 1.19 1lwfB1 GLU 291 H 0.02 0.20 -0.26 -0.55 8.60 8.01 1lwfB1 GLU 291 HA 0.02 -0.03 0.36 -0.75 4.29 3.88 1lwfB1 GLU 291 HB2 0.02 -0.13 0.17 -0.04 2.09 2.10 1lwfB1 GLU 291 HB3 0.02 0.07 0.08 -0.04 1.99 2.12 1lwfB1 GLU 291 HG2 0.02 0.23 -0.07 -0.04 2.34 2.48 1lwfB1 GLU 291 HG3 0.02 -0.07 0.07 -0.04 2.34 2.32 1lwfB1 VAL 292 H 0.02 0.04 0.22 -0.55 8.24 7.97 1lwfB1 VAL 292 HA 0.06 0.12 0.65 -0.75 4.13 4.21 1lwfB1 VAL 292 HB 0.03 -0.06 0.11 -0.04 2.12 2.16 1lwfB1 VAL 292 HG13 0.06 -0.01 -0.21 -0.04 0.97 0.77 1lwfB1 VAL 292 HG23 0.02 -0.00 -0.03 -0.04 0.95 0.90 1lwfB1 ILE 293 H 0.11 1.04 0.42 -0.55 8.25 9.28 1lwfB1 ILE 293 HA 0.04 0.21 1.08 -0.75 4.18 4.77 1lwfB1 ILE 293 HB 0.08 -0.07 -0.05 -0.04 1.89 1.81 1lwfB1 ILE 293 HG12 0.03 0.04 -0.18 -0.04 1.49 1.34 1lwfB1 ILE 293 HG13 0.05 -0.05 -0.69 -0.04 1.21 0.49 1lwfB1 ILE 293 HG23 0.02 0.08 -0.04 -0.04 0.93 0.94 1lwfB1 ILE 293 HD13 0.03 0.03 -0.11 -0.04 0.88 0.80 1lwfB1 PRO 294 HA 0.06 0.06 0.55 -0.51 4.44 4.60 1lwfB1 PRO 294 HB2 0.02 0.03 0.00 -0.04 2.28 2.28 1lwfB1 PRO 294 HB3 0.03 0.02 0.08 -0.04 2.02 2.11 1lwfB1 PRO 294 HG2 0.01 -0.01 -0.02 -0.04 2.03 1.96 1lwfB1 PRO 294 HG3 0.01 0.04 0.04 -0.04 2.03 2.08 1lwfB1 PRO 294 HD2 0.02 0.13 0.24 -0.04 3.68 4.03 1lwfB1 PRO 294 HD3 0.03 0.16 0.17 -0.04 3.65 3.97 1lwfB1 LEU 295 H 0.01 0.16 0.15 -0.55 8.37 8.13 1lwfB1 LEU 295 HA -0.08 0.19 0.92 -0.75 4.35 4.63 1lwfB1 LEU 295 HB2 -0.09 0.02 0.11 -0.04 1.64 1.64 1lwfB1 LEU 295 HB3 -0.14 -0.05 -0.13 -0.04 1.64 1.28 1lwfB1 LEU 295 HG -0.31 0.00 -0.08 -0.04 1.64 1.22 1lwfB1 LEU 295 HD13 -0.25 0.02 -0.18 -0.04 0.93 0.48 1lwfB1 LEU 295 HD23 -0.59 0.01 -0.11 -0.04 0.89 0.15 1lwfB1 THR 296 H -0.06 0.21 0.17 -0.55 8.28 8.06 1lwfB1 THR 296 HA -0.03 0.13 0.48 -0.75 4.39 4.22 1lwfB1 THR 296 HB -0.03 -0.00 0.10 -0.04 4.32 4.35 1lwfB1 THR 296 HG23 -0.03 0.07 0.08 -0.04 1.22 1.30 1lwfB1 GLU 297 H -0.03 0.23 0.21 -0.55 8.60 8.47 1lwfB1 GLU 297 HA -0.03 0.12 0.34 -0.75 4.29 3.96 1lwfB1 GLU 297 HB2 -0.02 0.04 0.18 -0.04 2.09 2.25 1lwfB1 GLU 297 HB3 -0.02 0.00 0.00 -0.04 1.99 1.93 1lwfB1 GLU 297 HG2 -0.02 0.04 0.02 -0.04 2.34 2.34 1lwfB1 GLU 297 HG3 -0.02 -0.01 0.05 -0.04 2.34 2.31 1lwfB1 GLU 298 H -0.04 0.03 -0.52 -0.55 8.60 7.53 1lwfB1 GLU 298 HA -0.04 0.14 0.56 -0.75 4.29 4.19 1lwfB1 GLU 298 HB2 -0.04 -0.01 0.04 -0.04 2.09 2.03 1lwfB1 GLU 298 HB3 -0.04 0.02 0.00 -0.04 1.99 1.93 1lwfB1 GLU 298 HG2 -0.03 0.06 0.00 -0.04 2.34 2.33 1lwfB1 GLU 298 HG3 -0.03 0.06 0.00 -0.04 2.34 2.33 1lwfB1 ALA 299 H -0.07 0.27 -0.03 -0.55 8.40 8.02 1lwfB1 ALA 299 HA -0.10 -0.06 0.29 -0.75 4.34 3.71 1lwfB1 ALA 299 HB3 -0.12 0.04 0.03 -0.04 1.41 1.32 1lwfB1 GLU 300 H -0.09 0.48 -0.30 -0.55 8.60 8.15 1lwfB1 GLU 300 HA -0.12 0.05 0.28 -0.75 4.29 3.74 1lwfB1 GLU 300 HB2 -0.05 0.32 0.09 -0.04 2.09 2.41 1lwfB1 GLU 300 HB3 -0.05 0.01 -0.04 -0.04 1.99 1.87 1lwfB1 GLU 300 HG2 -0.08 -0.03 -0.29 -0.04 2.34 1.90 1lwfB1 GLU 300 HG3 -0.04 -0.06 -0.12 -0.04 2.34 2.08 1lwfB1 LEU 301 H -0.06 0.34 -0.30 -0.55 8.37 7.80 1lwfB1 LEU 301 HA -0.05 0.04 0.37 -0.75 4.35 3.96 1lwfB1 LEU 301 HB2 -0.04 0.01 0.12 -0.04 1.64 1.70 1lwfB1 LEU 301 HB3 -0.05 0.02 0.25 -0.04 1.64 1.83 1lwfB1 LEU 301 HG -0.05 0.02 -0.39 -0.04 1.64 1.19 1lwfB1 LEU 301 HD13 -0.04 -0.01 -0.06 -0.04 0.93 0.79 1lwfB1 LEU 301 HD23 -0.03 -0.01 -0.00 -0.04 0.89 0.80 1lwfB1 GLU 302 H -0.07 0.72 0.02 -0.55 8.60 8.72 1lwfB1 GLU 302 HA -0.06 0.00 0.38 -0.75 4.29 3.85 1lwfB1 GLU 302 HB2 -0.07 -0.08 0.11 -0.04 2.09 2.01 1lwfB1 GLU 302 HB3 -0.09 0.10 0.15 -0.04 1.99 2.10 1lwfB1 GLU 302 HG2 -0.09 0.16 -0.22 -0.04 2.34 2.14 1lwfB1 GLU 302 HG3 -0.07 0.02 -0.03 -0.04 2.34 2.22 1lwfB1 LEU 303 H -0.11 0.57 -0.41 -0.55 8.37 7.88 1lwfB1 LEU 303 HA -0.11 0.02 0.43 -0.75 4.35 3.94 1lwfB1 LEU 303 HB2 -0.18 0.12 0.10 -0.04 1.64 1.64 1lwfB1 LEU 303 HB3 -0.12 0.07 0.13 -0.04 1.64 1.68 1lwfB1 LEU 303 HG -0.18 -0.03 0.00 -0.04 1.64 1.39 1lwfB1 LEU 303 HD13 -0.41 -0.01 -0.05 -0.04 0.93 0.42 1lwfB1 LEU 303 HD23 -0.06 -0.00 -0.11 -0.04 0.89 0.67 1lwfB1 ALA 304 H -0.07 0.68 0.14 -0.55 8.40 8.61 1lwfB1 ALA 304 HA -0.04 -0.02 0.39 -0.75 4.34 3.92 1lwfB1 ALA 304 HB3 -0.04 -0.01 0.11 -0.04 1.41 1.44 1lwfB1 GLU 305 H -0.06 0.67 -0.39 -0.55 8.60 8.27 1lwfB1 GLU 305 HA -0.05 0.01 0.52 -0.75 4.29 4.02 1lwfB1 GLU 305 HB2 -0.05 0.00 0.02 -0.04 2.09 2.02 1lwfB1 GLU 305 HB3 -0.06 0.10 0.10 -0.04 1.99 2.09 1lwfB1 GLU 305 HG2 -0.05 0.02 -0.04 -0.04 2.34 2.23 1lwfB1 GLU 305 HG3 -0.04 -0.03 0.05 -0.04 2.34 2.28 1lwfB1 ASN 306 H -0.08 0.52 0.03 -0.55 8.53 8.45 1lwfB1 ASN 306 HA -0.12 -0.00 0.51 -0.75 4.76 4.40 1lwfB1 ASN 306 HB2 -0.10 0.10 0.22 -0.04 2.88 3.06 1lwfB1 ASN 306 HB3 -0.12 -0.02 0.00 -0.04 2.79 2.61 1lwfB1 ASN 306 HD21 -0.09 0.34 0.12 -0.04 7.03 7.36 1lwfB1 ASN 306 HD22 -0.10 -0.10 0.00 -0.04 7.74 7.50 1lwfB1 ARG 307 H -0.07 0.52 -0.07 -0.55 8.46 8.29 1lwfB1 ARG 307 HA -0.08 0.04 0.32 -0.75 4.34 3.87 1lwfB1 ARG 307 HB2 -0.04 0.09 0.08 -0.04 1.90 1.99 1lwfB1 ARG 307 HB3 -0.03 -0.01 -0.01 -0.04 1.80 1.70 1lwfB1 ARG 307 HG2 -0.02 -0.02 -0.01 -0.04 1.67 1.58 1lwfB1 ARG 307 HG3 -0.04 0.13 -0.05 -0.04 1.67 1.67 1lwfB1 ARG 307 HD2 -0.02 -0.03 -0.02 -0.04 3.22 3.12 1lwfB1 ARG 307 HD3 0.00 -0.00 -0.03 -0.04 3.22 3.14 1lwfB1 GLU 308 H -0.07 0.30 -0.40 -0.55 8.60 7.89 1lwfB1 GLU 308 HA -0.05 0.01 0.37 -0.75 4.29 3.86 1lwfB1 GLU 308 HB2 -0.06 0.22 0.20 -0.04 2.09 2.41 1lwfB1 GLU 308 HB3 -0.05 -0.05 -0.03 -0.04 1.99 1.82 1lwfB1 GLU 308 HG2 -0.04 0.01 0.07 -0.04 2.34 2.35 1lwfB1 GLU 308 HG3 -0.03 -0.05 0.05 -0.04 2.34 2.26 1lwfB1 ILE 309 H -0.12 0.42 -0.04 -0.55 8.25 7.96 1lwfB1 ILE 309 HA -0.11 -0.01 0.41 -0.75 4.18 3.71 1lwfB1 ILE 309 HB -0.24 0.12 0.11 -0.04 1.89 1.85 1lwfB1 ILE 309 HG12 -0.08 -0.08 0.04 -0.04 1.49 1.33 1lwfB1 ILE 309 HG13 -0.10 0.34 0.18 -0.04 1.21 1.59 1lwfB1 ILE 309 HG23 -0.21 -0.03 -0.07 -0.04 0.93 0.58 1lwfB1 ILE 309 HD13 -0.09 -0.07 -0.18 -0.04 0.88 0.51 1lwfB1 LEU 310 H -0.24 0.44 -0.41 -0.55 8.37 7.61 1lwfB1 LEU 310 HA -0.66 0.05 0.47 -0.75 4.35 3.46 1lwfB1 LEU 310 HB2 -0.17 0.14 0.09 -0.04 1.64 1.66 1lwfB1 LEU 310 HB3 -0.19 -0.02 0.19 -0.04 1.64 1.58 1lwfB1 LEU 310 HG -0.35 0.10 0.01 -0.04 1.64 1.35 1lwfB1 LEU 310 HD13 -0.15 -0.04 -0.15 -0.04 0.93 0.54 1lwfB1 LEU 310 HD23 -0.74 -0.01 -0.04 -0.04 0.89 0.06 1lwfB1 LYS 311 H -0.12 0.47 -0.63 -0.55 8.42 7.59 1lwfB1 LYS 311 HA -0.03 0.09 0.66 -0.75 4.32 4.28 1lwfB1 LYS 311 HB2 -0.04 0.34 0.20 -0.04 1.87 2.32 1lwfB1 LYS 311 HB3 -0.01 -0.12 0.16 -0.04 1.79 1.79 1lwfB1 LYS 311 HG2 -0.02 -0.04 0.05 -0.04 1.46 1.41 1lwfB1 LYS 311 HG3 -0.04 0.17 -0.01 -0.04 1.46 1.54 1lwfB1 LYS 311 HD2 -0.01 -0.05 0.04 -0.04 1.69 1.64 1lwfB1 LYS 311 HD3 -0.01 -0.08 -0.01 -0.04 1.68 1.54 1lwfB1 LYS 311 HE2 -0.03 -0.05 -0.03 -0.04 2.99 2.84 1lwfB1 LYS 311 HE3 -0.03 0.15 0.09 -0.04 2.99 3.16 1lwfB1 GLU 312 H -0.03 0.28 -0.39 -0.55 8.60 7.92 1lwfB1 GLU 312 HA 0.06 0.11 0.55 -0.75 4.29 4.26 1lwfB1 GLU 312 HB2 0.07 -0.06 -0.07 -0.04 2.09 1.99 1lwfB1 GLU 312 HB3 0.11 0.07 -0.01 -0.04 1.99 2.12 1lwfB1 GLU 312 HG2 0.05 0.03 0.18 -0.04 2.34 2.56 1lwfB1 GLU 312 HG3 0.03 0.00 -0.47 -0.04 2.34 1.86 1lwfB1 PRO 313 HA 0.13 0.00 0.39 -0.51 4.44 4.46 1lwfB1 PRO 313 HB2 0.06 0.11 0.04 -0.04 2.28 2.45 1lwfB1 PRO 313 HB3 0.08 0.03 0.13 -0.04 2.02 2.22 1lwfB1 PRO 313 HG2 0.10 -0.01 0.02 -0.04 2.03 2.10 1lwfB1 PRO 313 HG3 0.08 0.02 0.09 -0.04 2.03 2.18 1lwfB1 PRO 313 HD2 0.08 0.05 0.22 -0.04 3.68 4.00 1lwfB1 PRO 313 HD3 0.08 0.18 0.16 -0.04 3.65 4.03 1lwfB1 VAL 314 H -0.10 0.05 0.18 -0.55 8.24 7.83 1lwfB1 VAL 314 HA -0.24 0.06 0.54 -0.75 4.13 3.73 1lwfB1 VAL 314 HB -0.79 0.01 0.13 -0.04 2.12 1.42 1lwfB1 VAL 314 HG13 -0.19 -0.00 0.07 -0.04 0.97 0.80 1lwfB1 VAL 314 HG23 -0.30 0.06 0.08 -0.04 0.95 0.75 1lwfB1 HIS 315 H -0.25 0.07 0.20 -0.55 8.41 7.89 1lwfB1 HIS 315 HA -0.07 0.09 0.53 -0.75 4.63 4.42 1lwfB1 HIS 315 HB2 -0.04 -0.01 0.09 -0.04 3.26 3.27 1lwfB1 HIS 315 HB3 -0.02 -0.05 0.07 -0.04 3.20 3.16 1lwfB1 HIS 315 HD2 0.01 0.14 -0.10 -0.04 6.97 6.98 1lwfB1 HIS 315 HE1 0.02 -0.05 0.02 -0.04 7.75 7.70 1lwfB1 GLY 316 H -0.09 0.11 0.17 -0.55 8.43 8.08 1lwfB1 GLY 316 HA2 -0.30 -0.03 0.29 -0.51 4.01 3.46 1lwfB1 GLY 316 HA3 -0.09 0.09 0.49 -0.51 4.01 3.99 1lwfB1 VAL 317 H -0.37 0.15 -0.07 -0.55 8.24 7.41 1lwfB1 VAL 317 HA -0.23 0.12 0.79 -0.75 4.13 4.06 1lwfB1 VAL 317 HB -0.05 0.01 -0.10 -0.04 2.12 1.93 1lwfB1 VAL 317 HG13 -0.09 0.02 -0.16 -0.04 0.97 0.70 1lwfB1 VAL 317 HG23 -0.07 0.03 0.08 -0.04 0.95 0.95 1lwfB1 TYR 318 H -0.07 0.25 0.12 -0.55 8.29 8.03 1lwfB1 TYR 318 HA 0.11 0.14 0.70 -0.75 4.56 4.75 1lwfB1 TYR 318 HB2 0.02 -0.02 -0.06 -0.04 3.06 2.96 1lwfB1 TYR 318 HB3 0.06 0.04 -0.05 -0.04 2.98 2.99 1lwfB1 TYR 318 HD2 0.04 0.03 -0.03 -0.04 7.15 7.15 1lwfB1 TYR 318 HE2 0.03 -0.01 -0.04 -0.04 6.85 6.79 1lwfB1 TYR 319 H 0.38 0.16 0.07 -0.55 8.29 8.35 1lwfB1 TYR 319 HA -0.07 0.02 0.43 -0.75 4.56 4.19 1lwfB1 TYR 319 HB2 0.12 0.01 0.03 -0.04 3.06 3.17 1lwfB1 TYR 319 HB3 0.24 -0.00 0.12 -0.04 2.98 3.30 1lwfB1 TYR 319 HD2 -0.35 -0.05 -0.11 -0.04 7.15 6.59 1lwfB1 TYR 319 HE2 -0.18 -0.01 -0.12 -0.04 6.85 6.51 1lwfB1 ASP 320 H -0.44 0.15 0.15 -0.55 8.40 7.72 1lwfB1 ASP 320 HA -0.26 0.17 0.76 -0.75 4.63 4.55 1lwfB1 ASP 320 HB2 -0.14 0.07 0.04 -0.04 2.71 2.64 1lwfB1 ASP 320 HB3 -0.25 -0.01 0.15 -0.04 2.70 2.55 1lwfB1 PRO 321 HA -0.28 0.13 0.34 -0.51 4.44 4.11 1lwfB1 PRO 321 HB2 -0.01 -0.04 0.04 -0.04 2.28 2.23 1lwfB1 PRO 321 HB3 0.14 0.08 0.08 -0.04 2.02 2.28 1lwfB1 PRO 321 HG2 0.09 0.01 0.08 -0.04 2.03 2.17 1lwfB1 PRO 321 HG3 0.34 0.09 0.02 -0.04 2.03 2.45 1lwfB1 PRO 321 HD2 -0.11 0.00 0.19 -0.04 3.68 3.72 1lwfB1 PRO 321 HD3 -0.17 0.49 0.33 -0.04 3.65 4.26 1lwfB1 SER 322 H -0.14 0.04 -0.33 -0.55 8.46 7.49 1lwfB1 SER 322 HA -0.06 0.17 0.55 -0.75 4.49 4.40 1lwfB1 SER 322 HB2 -0.05 -0.01 0.15 -0.04 3.95 4.00 1lwfB1 SER 322 HB3 -0.05 -0.03 0.06 -0.04 3.93 3.86 1lwfB1 LYS 323 H -0.19 0.53 -0.48 -0.55 8.42 7.72 1lwfB1 LYS 323 HA -0.09 0.08 0.80 -0.75 4.32 4.35 1lwfB1 LYS 323 HB2 -0.18 0.04 -0.01 -0.04 1.87 1.68 1lwfB1 LYS 323 HB3 -0.11 0.03 0.05 -0.04 1.79 1.71 1lwfB1 LYS 323 HG2 -0.08 0.16 -0.04 -0.04 1.46 1.47 1lwfB1 LYS 323 HG3 -0.11 -0.13 -0.41 -0.04 1.46 0.78 1lwfB1 LYS 323 HD2 -0.06 0.02 -0.01 -0.04 1.69 1.60 1lwfB1 LYS 323 HD3 -0.06 -0.04 -0.03 -0.04 1.68 1.51 1lwfB1 LYS 323 HE2 -0.08 -0.04 -0.05 -0.04 2.99 2.77 1lwfB1 LYS 323 HE3 -0.10 0.02 -0.05 -0.04 2.99 2.82 1lwfB1 ASP 324 H -0.09 0.06 0.13 -0.55 8.40 7.95 1lwfB1 ASP 324 HA -0.08 0.06 0.47 -0.75 4.63 4.33 1lwfB1 ASP 324 HB2 -0.09 -0.03 0.12 -0.04 2.71 2.67 1lwfB1 ASP 324 HB3 -0.10 0.08 0.02 -0.04 2.70 2.66 1lwfB1 LEU 325 H -0.12 0.13 0.21 -0.55 8.37 8.05 1lwfB1 LEU 325 HA -0.27 0.12 0.60 -0.75 4.35 4.05 1lwfB1 LEU 325 HB2 -0.13 0.06 0.04 -0.04 1.64 1.56 1lwfB1 LEU 325 HB3 -0.20 -0.11 -0.12 -0.04 1.64 1.17 1lwfB1 LEU 325 HG -0.47 -0.05 -0.10 -0.04 1.64 0.98 1lwfB1 LEU 325 HD13 -0.46 0.02 -0.12 -0.04 0.93 0.33 1lwfB1 LEU 325 HD23 -0.31 0.03 -0.18 -0.04 0.89 0.38 1lwfB1 ILE 326 H -0.42 0.40 0.30 -0.55 8.25 7.98 1lwfB1 ILE 326 HA -0.35 0.17 1.12 -0.75 4.18 4.36 1lwfB1 ILE 326 HB -1.17 0.13 0.09 -0.04 1.89 0.91 1lwfB1 ILE 326 HG12 -0.25 0.01 -0.24 -0.04 1.49 0.97 1lwfB1 ILE 326 HG13 -0.32 0.12 -0.32 -0.04 1.21 0.65 1lwfB1 ILE 326 HG23 -0.44 -0.01 -0.17 -0.04 0.93 0.27 1lwfB1 ILE 326 HD13 -0.17 -0.03 -0.12 -0.04 0.88 0.52 1lwfB1 ALA 327 H -0.45 0.65 0.16 -0.55 8.40 8.21 1lwfB1 ALA 327 HA -0.26 0.37 1.04 -0.75 4.34 4.74 1lwfB1 ALA 327 HB3 -0.88 -0.02 -0.14 -0.04 1.41 0.34 1lwfB1 GLU 328 H -0.02 0.52 0.34 -0.55 8.60 8.89 1lwfB1 GLU 328 HA -0.02 0.15 0.97 -0.75 4.29 4.64 1lwfB1 GLU 328 HB2 0.16 0.02 -0.10 -0.04 2.09 2.12 1lwfB1 GLU 328 HB3 0.11 -0.03 0.06 -0.04 1.99 2.09 1lwfB1 GLU 328 HG2 0.04 0.02 -0.08 -0.04 2.34 2.29 1lwfB1 GLU 328 HG3 0.05 0.01 0.04 -0.04 2.34 2.39 1lwfB1 ILE 329 H 0.06 0.41 0.28 -0.55 8.25 8.45 1lwfB1 ILE 329 HA 0.16 0.40 1.14 -0.75 4.18 5.13 1lwfB1 ILE 329 HB 0.15 -0.05 0.04 -0.04 1.89 1.98 1lwfB1 ILE 329 HG12 0.20 0.09 -0.24 -0.04 1.49 1.49 1lwfB1 ILE 329 HG13 0.10 -0.13 -0.60 -0.04 1.21 0.54 1lwfB1 ILE 329 HG23 0.38 0.00 -0.20 -0.04 0.93 1.08 1lwfB1 ILE 329 HD13 0.18 -0.01 -0.22 -0.04 0.88 0.79 1lwfB1 GLN 330 H 0.15 0.59 0.30 -0.55 8.47 8.96 1lwfB1 GLN 330 HA 0.08 0.13 0.96 -0.75 4.36 4.77 1lwfB1 GLN 330 HB2 0.03 -0.01 -0.05 -0.04 2.15 2.08 1lwfB1 GLN 330 HB3 -0.01 -0.00 -0.09 -0.04 2.02 1.88 1lwfB1 GLN 330 HG2 0.03 0.02 -0.29 -0.04 2.40 2.12 1lwfB1 GLN 330 HG3 0.03 0.02 -0.32 -0.04 2.39 2.08 1lwfB1 GLN 330 HE21 -0.15 0.06 -0.30 -0.04 6.97 6.54 1lwfB1 GLN 330 HE22 -0.00 -0.03 -0.32 -0.04 7.69 7.30 1lwfB1 LYS 331 H -0.05 0.16 0.13 -0.55 8.42 8.11 1lwfB1 LYS 331 HA -0.93 0.16 0.76 -0.75 4.32 3.56 1lwfB1 LYS 331 HB2 -0.44 0.04 0.11 -0.04 1.87 1.55 1lwfB1 LYS 331 HB3 -0.23 0.00 0.22 -0.04 1.79 1.74 1lwfB1 LYS 331 HG2 -0.49 -0.03 -0.20 -0.04 1.46 0.70 1lwfB1 LYS 331 HG3 -1.29 0.02 0.04 -0.04 1.46 0.19 1lwfB1 LYS 331 HD2 -0.08 0.01 0.03 -0.04 1.69 1.60 1lwfB1 LYS 331 HD3 -0.13 0.04 0.03 -0.04 1.68 1.57 1lwfB1 LYS 331 HE2 -0.16 0.00 -0.02 -0.04 2.99 2.77 1lwfB1 LYS 331 HE3 -0.16 -0.06 0.01 -0.04 2.99 2.74 1lwfB1 GLN 332 H -0.47 0.40 0.15 -0.55 8.47 8.01 1lwfB1 GLN 332 HA -0.16 0.13 0.56 -0.75 4.36 4.13 1lwfB1 GLN 332 HB2 -0.16 -0.01 -0.14 -0.04 2.15 1.80 1lwfB1 GLN 332 HB3 -0.09 0.00 -0.01 -0.04 2.02 1.87 1lwfB1 GLN 332 HG2 -0.04 -0.04 -0.14 -0.04 2.40 2.14 1lwfB1 GLN 332 HG3 -0.00 0.05 -0.15 -0.04 2.39 2.25 1lwfB1 GLN 332 HE21 0.03 0.24 -0.07 -0.04 6.97 7.13 1lwfB1 GLN 332 HE22 0.05 -0.06 -0.16 -0.04 7.69 7.47 1lwfB1 GLY 333 H -0.55 0.12 -0.05 -0.55 8.43 7.39 1lwfB1 GLY 333 HA2 -0.26 -0.04 0.30 -0.51 4.01 3.49 1lwfB1 GLY 333 HA3 -0.17 0.20 0.57 -0.51 4.01 4.10 1lwfB1 GLN 334 H -0.08 0.14 0.14 -0.55 8.47 8.13 1lwfB1 GLN 334 HA -0.02 0.01 0.35 -0.75 4.36 3.94 1lwfB1 GLN 334 HB2 -0.05 0.12 -0.39 -0.04 2.15 1.79 1lwfB1 GLN 334 HB3 -0.02 0.03 0.24 -0.04 2.02 2.23 1lwfB1 GLN 334 HG2 -0.01 -0.02 0.08 -0.04 2.40 2.41 1lwfB1 GLN 334 HG3 -0.03 -0.02 0.02 -0.04 2.39 2.32 1lwfB1 GLN 334 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.92 1lwfB1 GLN 334 HE22 -0.03 -0.01 -0.01 -0.04 7.69 7.60 1lwfB1 GLY 335 H -0.06 -0.05 -0.53 -0.55 8.43 7.24 1lwfB1 GLY 335 HA2 0.17 -0.05 0.25 -0.51 4.01 3.87 1lwfB1 GLY 335 HA3 0.09 0.13 0.64 -0.51 4.01 4.36 1lwfB1 GLN 336 H -0.10 0.58 -0.25 -0.55 8.47 8.16 1lwfB1 GLN 336 HA 0.18 0.33 0.87 -0.75 4.36 4.99 1lwfB1 GLN 336 HB2 -0.08 0.08 0.00 -0.04 2.15 2.12 1lwfB1 GLN 336 HB3 0.01 -0.02 -0.01 -0.04 2.02 1.96 1lwfB1 GLN 336 HG2 0.03 0.01 -0.05 -0.04 2.40 2.35 1lwfB1 GLN 336 HG3 0.08 0.01 -0.05 -0.04 2.39 2.39 1lwfB1 GLN 336 HE21 0.01 0.28 0.02 -0.04 6.97 7.24 1lwfB1 GLN 336 HE22 -0.02 0.03 -0.07 -0.04 7.69 7.59 1lwfB1 TRP 337 H 0.29 0.41 0.33 -0.55 7.97 8.46 1lwfB1 TRP 337 HA 0.08 0.08 0.86 -0.75 4.62 4.88 1lwfB1 TRP 337 HB2 0.19 0.01 0.06 -0.04 3.23 3.45 1lwfB1 TRP 337 HB3 0.13 0.04 -0.00 -0.04 3.23 3.36 1lwfB1 TRP 337 HD1 0.08 0.23 -0.32 -0.04 7.22 7.16 1lwfB1 TRP 337 HE1 0.03 -0.07 -0.20 -0.04 10.20 9.92 1lwfB1 TRP 337 HE3 0.06 0.08 -0.23 -0.04 7.59 7.46 1lwfB1 TRP 337 HZ2 0.03 -0.12 -0.02 -0.04 7.44 7.30 1lwfB1 TRP 337 HZ3 0.04 0.04 -0.10 -0.04 7.13 7.07 1lwfB1 TRP 337 HH2 0.05 -0.06 -0.06 -0.04 7.19 7.08 1lwfB1 THR 338 H 0.16 0.34 0.32 -0.55 8.28 8.54 1lwfB1 THR 338 HA 0.09 0.28 1.19 -0.75 4.39 5.20 1lwfB1 THR 338 HB -0.00 0.14 0.17 -0.04 4.32 4.58 1lwfB1 THR 338 HG23 0.08 -0.01 -0.13 -0.04 1.22 1.12 1lwfB1 TYR 339 H -0.35 0.72 0.47 -0.55 8.29 8.58 1lwfB1 TYR 339 HA -0.07 0.20 0.92 -0.75 4.56 4.85 1lwfB1 TYR 339 HB2 -0.01 0.04 0.04 -0.04 3.06 3.08 1lwfB1 TYR 339 HB3 0.07 -0.03 -0.39 -0.04 2.98 2.60 1lwfB1 TYR 339 HD2 -0.05 0.01 -0.45 -0.04 7.15 6.61 1lwfB1 TYR 339 HE2 -0.51 0.08 -0.31 -0.04 6.85 6.06 1lwfB1 GLN 340 H 0.10 0.48 0.37 -0.55 8.47 8.88 1lwfB1 GLN 340 HA -0.03 0.24 1.12 -0.75 4.36 4.95 1lwfB1 GLN 340 HB2 0.10 -0.09 0.04 -0.04 2.15 2.16 1lwfB1 GLN 340 HB3 0.08 0.05 -0.01 -0.04 2.02 2.10 1lwfB1 GLN 340 HG2 -0.21 -0.00 -0.10 -0.04 2.40 2.05 1lwfB1 GLN 340 HG3 -0.31 0.20 -0.30 -0.04 2.39 1.94 1lwfB1 GLN 340 HE21 -0.53 -0.02 -0.27 -0.04 6.97 6.10 1lwfB1 GLN 340 HE22 -0.65 0.12 -0.26 -0.04 7.69 6.87 1lwfB1 ILE 341 H 0.13 0.92 0.44 -0.55 8.25 9.20 1lwfB1 ILE 341 HA -0.12 0.40 1.11 -0.75 4.18 4.82 1lwfB1 ILE 341 HB 0.17 -0.11 0.19 -0.04 1.89 2.11 1lwfB1 ILE 341 HG12 0.24 0.02 -0.07 -0.04 1.49 1.64 1lwfB1 ILE 341 HG13 -0.02 -0.00 -0.08 -0.04 1.21 1.06 1lwfB1 ILE 341 HG23 -0.24 -0.00 -0.09 -0.04 0.93 0.56 1lwfB1 ILE 341 HD13 0.29 -0.06 -0.24 -0.04 0.88 0.82 1lwfB1 TYR 342 H -0.40 0.76 0.40 -0.55 8.29 8.50 1lwfB1 TYR 342 HA -0.10 0.04 0.68 -0.75 4.56 4.43 1lwfB1 TYR 342 HB2 -0.07 0.16 -0.07 -0.04 3.06 3.04 1lwfB1 TYR 342 HB3 -0.05 -0.04 -0.29 -0.04 2.98 2.56 1lwfB1 TYR 342 HD2 -0.09 0.01 -0.63 -0.04 7.15 6.41 1lwfB1 TYR 342 HE2 -0.10 -0.01 -0.26 -0.04 6.85 6.44 1lwfB1 GLN 343 H 0.04 0.15 0.21 -0.55 8.47 8.32 1lwfB1 GLN 343 HA -0.19 0.28 1.01 -0.75 4.36 4.71 1lwfB1 GLN 343 HB2 -0.10 -0.03 0.12 -0.04 2.15 2.10 1lwfB1 GLN 343 HB3 -0.13 0.01 0.01 -0.04 2.02 1.87 1lwfB1 GLN 343 HG2 -0.23 0.25 -0.12 -0.04 2.40 2.26 1lwfB1 GLN 343 HG3 -0.24 -0.14 -0.18 -0.04 2.39 1.78 1lwfB1 GLN 343 HE21 -0.50 0.56 0.06 -0.04 6.97 7.05 1lwfB1 GLN 343 HE22 -0.23 0.18 -0.44 -0.04 7.69 7.16 1lwfB1 GLU 344 H 0.08 0.09 0.19 -0.55 8.60 8.42 1lwfB1 GLU 344 HA 0.04 0.21 0.85 -0.75 4.29 4.64 1lwfB1 GLU 344 HB2 -0.01 -0.04 -0.01 -0.04 2.09 1.98 1lwfB1 GLU 344 HB3 -0.00 0.05 -0.01 -0.04 1.99 1.99 1lwfB1 GLU 344 HG2 -0.01 0.00 0.01 -0.04 2.34 2.30 1lwfB1 GLU 344 HG3 -0.00 0.05 0.09 -0.04 2.34 2.44 1lwfB1 PRO 345 HA -0.61 -0.01 0.44 -0.51 4.44 3.75 1lwfB1 PRO 345 HB2 -0.41 0.05 -0.04 -0.04 2.28 1.84 1lwfB1 PRO 345 HB3 -0.33 0.00 0.05 -0.04 2.02 1.70 1lwfB1 PRO 345 HG2 -0.03 0.05 0.08 -0.04 2.03 2.09 1lwfB1 PRO 345 HG3 -0.05 0.02 0.05 -0.04 2.03 2.02 1lwfB1 PRO 345 HD2 -0.01 0.11 0.22 -0.04 3.68 3.96 1lwfB1 PRO 345 HD3 0.01 0.15 0.07 -0.04 3.65 3.83 1lwfB1 PHE 346 H -0.71 0.08 0.09 -0.55 8.34 7.25 1lwfB1 PHE 346 HA -0.11 -0.03 0.27 -0.75 4.62 3.99 1lwfB1 PHE 346 HB2 -0.11 0.22 -0.18 -0.04 3.15 3.04 1lwfB1 PHE 346 HB3 -0.17 0.07 0.08 -0.04 3.06 3.01 1lwfB1 PHE 346 HD2 -0.06 0.05 -0.11 -0.04 7.28 7.12 1lwfB1 PHE 346 HE2 0.21 -0.02 -0.05 -0.04 7.38 7.48 1lwfB1 PHE 346 HZ 0.19 -0.05 -0.03 -0.04 7.32 7.39 1lwfB1 LYS 347 H -0.08 0.24 -0.49 -0.55 8.42 7.54 1lwfB1 LYS 347 HA -0.04 0.21 0.75 -0.75 4.32 4.50 1lwfB1 LYS 347 HB2 -0.01 -0.10 0.06 -0.04 1.87 1.78 1lwfB1 LYS 347 HB3 -0.04 0.00 0.06 -0.04 1.79 1.77 1lwfB1 LYS 347 HG2 -0.04 0.12 -0.15 -0.04 1.46 1.35 1lwfB1 LYS 347 HG3 -0.00 0.12 -0.49 -0.04 1.46 1.05 1lwfB1 LYS 347 HD2 -0.02 -0.10 -0.06 -0.04 1.69 1.46 1lwfB1 LYS 347 HD3 -0.04 0.02 -0.02 -0.04 1.68 1.60 1lwfB1 LYS 347 HE2 -0.03 0.05 -0.04 -0.04 2.99 2.93 1lwfB1 LYS 347 HE3 -0.00 0.05 -0.06 -0.04 2.99 2.94 1lwfB1 ASN 348 H 0.02 0.14 -0.13 -0.55 8.53 8.02 1lwfB1 ASN 348 HA 0.12 0.00 0.52 -0.75 4.76 4.65 1lwfB1 ASN 348 HB2 0.09 0.03 -0.02 -0.04 2.88 2.94 1lwfB1 ASN 348 HB3 0.11 0.06 -0.13 -0.04 2.79 2.79 1lwfB1 ASN 348 HD21 0.27 -0.04 -0.08 -0.04 7.03 7.15 1lwfB1 ASN 348 HD22 0.19 0.07 -0.06 -0.04 7.74 7.90 1lwfB1 LEU 349 H 0.10 0.50 0.48 -0.55 8.37 8.91 1lwfB1 LEU 349 HA 0.15 0.09 0.58 -0.75 4.35 4.42 1lwfB1 LEU 349 HB2 0.06 0.01 0.04 -0.04 1.64 1.71 1lwfB1 LEU 349 HB3 0.38 0.01 -0.03 -0.04 1.64 1.95 1lwfB1 LEU 349 HG -0.02 -0.05 0.03 -0.04 1.64 1.56 1lwfB1 LEU 349 HD13 -0.45 -0.01 -0.13 -0.04 0.93 0.29 1lwfB1 LEU 349 HD23 0.11 0.02 -0.21 -0.04 0.89 0.77 1lwfB1 LYS 350 H 0.18 0.42 0.31 -0.55 8.42 8.79 1lwfB1 LYS 350 HA 0.15 0.15 0.59 -0.75 4.32 4.47 1lwfB1 LYS 350 HB2 0.41 -0.10 -0.10 -0.04 1.87 2.03 1lwfB1 LYS 350 HB3 0.19 0.01 -0.15 -0.04 1.79 1.80 1lwfB1 LYS 350 HG2 0.21 0.06 -0.11 -0.04 1.46 1.58 1lwfB1 LYS 350 HG3 0.19 -0.02 0.04 -0.04 1.46 1.62 1lwfB1 LYS 350 HD2 0.38 0.12 -0.56 -0.04 1.69 1.59 1lwfB1 LYS 350 HD3 0.27 -0.10 -0.16 -0.04 1.68 1.65 1lwfB1 LYS 350 HE2 0.17 -0.01 0.11 -0.04 2.99 3.21 1lwfB1 LYS 350 HE3 0.17 -0.08 0.01 -0.04 2.99 3.04 1lwfB1 THR 351 H 0.03 0.33 0.20 -0.55 8.28 8.29 1lwfB1 THR 351 HA -0.23 0.18 1.13 -0.75 4.39 4.71 1lwfB1 THR 351 HB -0.10 0.09 0.22 -0.04 4.32 4.49 1lwfB1 THR 351 HG23 0.09 -0.02 -0.17 -0.04 1.22 1.08 1lwfB1 GLY 352 H -0.98 0.63 0.45 -0.55 8.43 7.98 1lwfB1 GLY 352 HA2 -0.29 0.13 0.66 -0.51 4.01 4.00 1lwfB1 GLY 352 HA3 -0.72 0.06 0.37 -0.51 4.01 3.21 1lwfB1 LYS 353 H -0.16 0.32 0.32 -0.55 8.42 8.34 1lwfB1 LYS 353 HA 0.06 0.26 1.01 -0.75 4.32 4.89 1lwfB1 LYS 353 HB2 0.01 0.07 -0.04 -0.04 1.87 1.86 1lwfB1 LYS 353 HB3 0.03 -0.01 0.06 -0.04 1.79 1.82 1lwfB1 LYS 353 HG2 0.12 -0.05 -0.13 -0.04 1.46 1.36 1lwfB1 LYS 353 HG3 0.10 -0.03 -0.03 -0.04 1.46 1.46 1lwfB1 LYS 353 HD2 0.06 0.10 -0.02 -0.04 1.69 1.78 1lwfB1 LYS 353 HD3 0.06 -0.00 -0.05 -0.04 1.68 1.65 1lwfB1 LYS 353 HE2 0.07 -0.05 -0.08 -0.04 2.99 2.89 1lwfB1 LYS 353 HE3 0.05 -0.05 -0.06 -0.04 2.99 2.89 1lwfB1 TYR 354 H 0.29 0.48 0.36 -0.55 8.29 8.88 1lwfB1 TYR 354 HA 0.15 0.12 0.73 -0.75 4.56 4.81 1lwfB1 TYR 354 HB2 0.22 -0.01 0.07 -0.04 3.06 3.29 1lwfB1 TYR 354 HB3 0.10 0.01 -0.00 -0.04 2.98 3.05 1lwfB1 TYR 354 HD2 0.04 -0.04 0.03 -0.04 7.15 7.14 1lwfB1 TYR 354 HE2 -0.20 0.00 -0.05 -0.04 6.85 6.57 1lwfB1 ALA 355 H 0.25 0.24 0.17 -0.55 8.40 8.51 1lwfB1 ALA 355 HA 0.21 0.24 0.79 -0.75 4.34 4.82 1lwfB1 ALA 355 HB3 0.11 0.00 -0.05 -0.04 1.41 1.44 1lwfB1 ARG 356 H 0.10 0.14 0.07 -0.55 8.46 8.23 1lwfB1 ARG 356 HA -0.04 0.13 0.63 -0.75 4.34 4.31 1lwfB1 ARG 356 HB2 0.06 -0.05 0.17 -0.04 1.90 2.04 1lwfB1 ARG 356 HB3 -0.01 0.02 -0.05 -0.04 1.80 1.72 1lwfB1 ARG 356 HG2 0.10 -0.10 0.03 -0.04 1.67 1.65 1lwfB1 ARG 356 HG3 -0.20 0.04 0.00 -0.04 1.67 1.47 1lwfB1 ARG 356 HD2 0.12 -0.32 -0.45 -0.04 3.22 2.53 1lwfB1 ARG 356 HD3 0.29 0.21 0.02 -0.04 3.22 3.70 1lwfB1 MET 357 H -0.03 0.25 0.21 -0.55 8.47 8.35 1lwfB1 MET 357 HA 0.03 0.11 1.00 -0.75 4.52 4.91 1lwfB1 MET 357 HB2 0.04 -0.01 0.03 -0.04 2.15 2.16 1lwfB1 MET 357 HB3 0.05 0.00 -0.02 -0.04 2.03 2.03 1lwfB1 MET 357 HG2 0.02 0.04 0.16 -0.04 2.63 2.80 1lwfB1 MET 357 HG3 0.02 0.03 0.05 -0.04 2.56 2.61 1lwfB1 MET 357 HE3 0.06 0.01 0.01 -0.04 2.10 2.13 1lwfB1 ARG 358 H 0.04 0.08 0.10 -0.55 8.46 8.12 1lwfB1 ARG 358 HA 0.04 -0.11 0.38 -0.75 4.34 3.89 1lwfB1 ARG 358 HB2 0.03 0.09 -0.08 -0.04 1.90 1.90 1lwfB1 ARG 358 HB3 0.03 0.01 0.02 -0.04 1.80 1.83 1lwfB1 ARG 358 HG2 0.03 -0.04 0.09 -0.04 1.67 1.72 1lwfB1 ARG 358 HG3 0.03 0.03 -0.01 -0.04 1.67 1.69 1lwfB1 ARG 358 HD2 0.03 0.00 0.01 -0.04 3.22 3.22 1lwfB1 ARG 358 HD3 0.03 0.03 -0.00 -0.04 3.22 3.24 1lwfB1 GLY 359 H 0.06 -0.01 -0.09 -0.55 8.43 7.85 1lwfB1 GLY 359 HA2 0.06 -0.05 0.33 -0.51 4.01 3.84 1lwfB1 GLY 359 HA3 0.15 0.30 0.78 -0.51 4.01 4.73 1lwfB1 ALA 360 H 0.04 0.12 0.10 -0.55 8.40 8.11 1lwfB1 ALA 360 HA 0.07 -0.03 0.39 -0.75 4.34 4.01 1lwfB1 ALA 360 HB3 0.01 0.01 0.13 -0.04 1.41 1.53 1lwfB1 HIS 361 H 0.16 0.09 0.20 -0.55 8.41 8.31 1lwfB1 HIS 361 HA -0.01 0.24 0.79 -0.75 4.63 4.89 1lwfB1 HIS 361 HB2 0.02 0.06 0.10 -0.04 3.26 3.41 1lwfB1 HIS 361 HB3 0.01 -0.13 0.19 -0.04 3.20 3.23 1lwfB1 HIS 361 HD2 -0.08 -0.14 0.05 -0.04 6.97 6.75 1lwfB1 HIS 361 HE1 -0.02 0.06 -0.03 -0.04 7.75 7.72 1lwfB1 THR 362 H 0.04 0.13 -0.15 -0.55 8.28 7.75 1lwfB1 THR 362 HA 0.07 0.04 0.38 -0.75 4.39 4.13 1lwfB1 THR 362 HB 0.01 0.04 0.18 -0.04 4.32 4.51 1lwfB1 THR 362 HG23 0.03 -0.01 -0.03 -0.04 1.22 1.17 1lwfB1 ASN 363 H 0.07 0.56 0.32 -0.55 8.53 8.93 1lwfB1 ASN 363 HA -0.05 0.03 0.54 -0.75 4.76 4.53 1lwfB1 ASN 363 HB2 -0.10 0.15 -0.11 -0.04 2.88 2.78 1lwfB1 ASN 363 HB3 -0.12 0.09 -0.01 -0.04 2.79 2.71 1lwfB1 ASN 363 HD21 -0.17 0.04 -0.07 -0.04 7.03 6.79 1lwfB1 ASN 363 HD22 -0.14 0.10 -0.04 -0.04 7.74 7.62 1lwfB1 ASP 364 H 0.06 0.19 0.09 -0.55 8.40 8.19 1lwfB1 ASP 364 HA 0.32 0.10 0.39 -0.75 4.63 4.69 1lwfB1 ASP 364 HB2 0.14 -0.04 0.16 -0.04 2.71 2.92 1lwfB1 ASP 364 HB3 0.35 0.07 -0.04 -0.04 2.70 3.04 1lwfB1 VAL 365 H 0.01 0.10 -0.13 -0.55 8.24 7.68 1lwfB1 VAL 365 HA 0.13 0.03 0.19 -0.75 4.13 3.73 1lwfB1 VAL 365 HB -0.01 0.07 -0.15 -0.04 2.12 1.99 1lwfB1 VAL 365 HG13 0.26 0.01 -0.12 -0.04 0.97 1.08 1lwfB1 VAL 365 HG23 0.06 -0.01 -0.02 -0.04 0.95 0.94 1lwfB1 LYS 366 H -0.33 0.06 -0.50 -0.55 8.42 7.10 1lwfB1 LYS 366 HA -0.99 0.08 0.36 -0.75 4.32 3.01 1lwfB1 LYS 366 HB2 -0.38 -0.07 0.12 -0.04 1.87 1.50 1lwfB1 LYS 366 HB3 -0.03 0.03 0.16 -0.04 1.79 1.91 1lwfB1 LYS 366 HG2 -0.97 -0.01 0.01 -0.04 1.46 0.45 1lwfB1 LYS 366 HG3 -0.32 0.01 0.00 -0.04 1.46 1.11 1lwfB1 LYS 366 HD2 0.28 0.00 -0.09 -0.04 1.69 1.85 1lwfB1 LYS 366 HD3 -0.10 -0.01 0.00 -0.04 1.68 1.53 1lwfB1 LYS 366 HE2 0.12 0.03 -0.00 -0.04 2.99 3.10 1lwfB1 LYS 366 HE3 0.10 0.03 0.01 -0.04 2.99 3.09 1lwfB1 GLN 367 H -0.07 0.40 0.04 -0.55 8.47 8.30 1lwfB1 GLN 367 HA -0.20 0.00 0.28 -0.75 4.36 3.68 1lwfB1 GLN 367 HB2 -0.08 0.07 0.17 -0.04 2.15 2.26 1lwfB1 GLN 367 HB3 -0.31 0.01 -0.05 -0.04 2.02 1.64 1lwfB1 GLN 367 HG2 -0.00 0.01 0.04 -0.04 2.40 2.40 1lwfB1 GLN 367 HG3 0.11 0.12 0.13 -0.04 2.39 2.71 1lwfB1 GLN 367 HE21 0.18 -0.14 -0.10 -0.04 6.97 6.86 1lwfB1 GLN 367 HE22 0.18 0.36 -0.02 -0.04 7.69 8.17 1lwfB1 LEU 368 H -0.36 0.57 -0.19 -0.55 8.37 7.84 1lwfB1 LEU 368 HA -0.76 0.03 0.31 -0.75 4.35 3.18 1lwfB1 LEU 368 HB2 -0.32 0.00 -0.07 -0.04 1.64 1.22 1lwfB1 LEU 368 HB3 0.15 0.02 -0.11 -0.04 1.64 1.65 1lwfB1 LEU 368 HG -0.78 0.01 -0.10 -0.04 1.64 0.72 1lwfB1 LEU 368 HD13 0.02 -0.02 -0.18 -0.04 0.93 0.71 1lwfB1 LEU 368 HD23 -0.20 -0.00 -0.11 -0.04 0.89 0.53 1lwfB1 THR 369 H 0.07 0.65 -0.08 -0.55 8.28 8.37 1lwfB1 THR 369 HA 0.53 -0.03 0.37 -0.75 4.39 4.50 1lwfB1 THR 369 HB 0.48 -0.05 -0.11 -0.04 4.32 4.60 1lwfB1 THR 369 HG23 0.11 0.01 0.03 -0.04 1.22 1.33 1lwfB1 GLU 370 H -0.04 0.55 -0.13 -0.55 8.60 8.43 1lwfB1 GLU 370 HA -0.08 -0.01 0.31 -0.75 4.29 3.75 1lwfB1 GLU 370 HB2 -0.19 0.11 0.12 -0.04 2.09 2.09 1lwfB1 GLU 370 HB3 -0.17 -0.03 0.01 -0.04 1.99 1.76 1lwfB1 GLU 370 HG2 -0.02 0.01 0.01 -0.04 2.34 2.29 1lwfB1 GLU 370 HG3 -0.04 0.21 -0.05 -0.04 2.34 2.42 1lwfB1 ALA 371 H -0.25 0.87 -0.08 -0.55 8.40 8.39 1lwfB1 ALA 371 HA -0.35 -0.04 0.26 -0.75 4.34 3.46 1lwfB1 ALA 371 HB3 -0.21 0.01 0.01 -0.04 1.41 1.19 1lwfB1 VAL 372 H -0.01 0.68 -0.26 -0.55 8.24 8.10 1lwfB1 VAL 372 HA 0.18 -0.03 0.33 -0.75 4.13 3.86 1lwfB1 VAL 372 HB 0.23 0.11 0.09 -0.04 2.12 2.52 1lwfB1 VAL 372 HG13 -0.83 -0.03 -0.12 -0.04 0.97 -0.06 1lwfB1 VAL 372 HG23 -0.08 0.08 -0.05 -0.04 0.95 0.86 1lwfB1 GLN 373 H 0.02 0.63 -0.12 -0.55 8.47 8.45 1lwfB1 GLN 373 HA 0.25 -0.01 0.44 -0.75 4.36 4.28 1lwfB1 GLN 373 HB2 -0.13 0.13 0.19 -0.04 2.15 2.30 1lwfB1 GLN 373 HB3 -0.14 -0.06 -0.02 -0.04 2.02 1.76 1lwfB1 GLN 373 HG2 -1.19 -0.06 -0.04 -0.04 2.40 1.07 1lwfB1 GLN 373 HG3 -0.22 0.22 -0.03 -0.04 2.39 2.32 1lwfB1 GLN 373 HE21 -0.10 0.23 -0.04 -0.04 6.97 7.02 1lwfB1 GLN 373 HE22 0.00 0.01 -0.42 -0.04 7.69 7.24 1lwfB1 LYS 374 H -0.12 0.61 0.03 -0.55 8.42 8.39 1lwfB1 LYS 374 HA -0.05 -0.01 0.29 -0.75 4.32 3.79 1lwfB1 LYS 374 HB2 -0.46 0.13 0.10 -0.04 1.87 1.59 1lwfB1 LYS 374 HB3 -0.31 0.01 -0.06 -0.04 1.79 1.38 1lwfB1 LYS 374 HG2 -0.16 -0.01 0.02 -0.04 1.46 1.27 1lwfB1 LYS 374 HG3 -0.25 -0.01 0.02 -0.04 1.46 1.17 1lwfB1 LYS 374 HD2 -0.73 -0.03 -0.07 -0.04 1.69 0.81 1lwfB1 LYS 374 HD3 -2.03 0.02 -0.02 -0.04 1.68 -0.39 1lwfB1 LYS 374 HE2 -0.17 -0.02 0.02 -0.04 2.99 2.79 1lwfB1 LYS 374 HE3 -0.04 0.02 0.01 -0.04 2.99 2.94 1lwfB1 ILE 375 H -0.01 0.56 -0.30 -0.55 8.25 7.95 1lwfB1 ILE 375 HA -0.15 -0.01 0.31 -0.75 4.18 3.57 1lwfB1 ILE 375 HB 0.25 0.09 0.03 -0.04 1.89 2.22 1lwfB1 ILE 375 HG12 -0.77 -0.05 -0.11 -0.04 1.49 0.51 1lwfB1 ILE 375 HG13 0.02 0.19 0.02 -0.04 1.21 1.40 1lwfB1 ILE 375 HG23 -0.12 -0.03 -0.24 -0.04 0.93 0.50 1lwfB1 ILE 375 HD13 -0.27 -0.04 -0.23 -0.04 0.88 0.30 1lwfB1 THR 376 H 0.17 0.67 -0.07 -0.55 8.28 8.50 1lwfB1 THR 376 HA 0.07 -0.02 0.41 -0.75 4.39 4.09 1lwfB1 THR 376 HB -0.35 0.00 0.03 -0.04 4.32 3.96 1lwfB1 THR 376 HG23 -0.48 -0.04 0.02 -0.04 1.22 0.67 1lwfB1 THR 377 H 0.05 0.71 -0.35 -0.55 8.28 8.14 1lwfB1 THR 377 HA 0.06 -0.07 0.28 -0.75 4.39 3.90 1lwfB1 THR 377 HB 0.04 0.15 0.13 -0.04 4.32 4.60 1lwfB1 THR 377 HG23 0.27 -0.04 -0.14 -0.04 1.22 1.28 1lwfB1 GLU 378 H -0.21 0.53 -0.00 -0.55 8.60 8.37 1lwfB1 GLU 378 HA -0.36 -0.03 0.27 -0.75 4.29 3.41 1lwfB1 GLU 378 HB2 -0.47 0.05 0.04 -0.04 2.09 1.67 1lwfB1 GLU 378 HB3 -1.41 0.00 -0.01 -0.04 1.99 0.52 1lwfB1 GLU 378 HG2 -1.09 -0.06 -0.01 -0.04 2.34 1.14 1lwfB1 GLU 378 HG3 -0.45 0.20 -0.01 -0.04 2.34 2.04 1lwfB1 SER 379 H -0.10 0.56 -0.26 -0.55 8.46 8.11 1lwfB1 SER 379 HA 0.29 -0.06 0.29 -0.75 4.49 4.25 1lwfB1 SER 379 HB2 -0.07 0.07 0.22 -0.04 3.95 4.13 1lwfB1 SER 379 HB3 0.12 0.15 0.05 -0.04 3.93 4.21 1lwfB1 ILE 380 H -0.23 0.58 -0.11 -0.55 8.25 7.94 1lwfB1 ILE 380 HA -0.35 -0.29 0.33 -0.75 4.18 3.11 1lwfB1 ILE 380 HB -0.32 0.24 0.11 -0.04 1.89 1.88 1lwfB1 ILE 380 HG12 -1.09 -0.13 -0.17 -0.04 1.49 0.06 1lwfB1 ILE 380 HG13 -0.56 0.32 -0.00 -0.04 1.21 0.92 1lwfB1 ILE 380 HG23 -0.66 -0.03 -0.24 -0.04 0.93 -0.04 1lwfB1 ILE 380 HD13 -0.74 -0.05 -0.14 -0.04 0.88 -0.08 1lwfB1 VAL 381 H -0.11 0.50 -0.23 -0.55 8.24 7.85 1lwfB1 VAL 381 HA -0.05 -0.07 0.23 -0.75 4.13 3.48 1lwfB1 VAL 381 HB 0.32 0.12 0.11 -0.04 2.12 2.63 1lwfB1 VAL 381 HG13 0.08 -0.02 -0.39 -0.04 0.97 0.60 1lwfB1 VAL 381 HG23 0.24 -0.02 -0.16 -0.04 0.95 0.97 1lwfB1 ILE 382 H -0.12 0.60 0.01 -0.55 8.25 8.19 1lwfB1 ILE 382 HA -0.29 -0.01 0.40 -0.75 4.18 3.53 1lwfB1 ILE 382 HB -1.30 -0.02 0.12 -0.04 1.89 0.65 1lwfB1 ILE 382 HG12 -0.05 0.03 0.02 -0.04 1.49 1.45 1lwfB1 ILE 382 HG13 0.09 0.08 0.05 -0.04 1.21 1.39 1lwfB1 ILE 382 HG23 -1.99 -0.02 -0.16 -0.04 0.93 -1.27 1lwfB1 ILE 382 HD13 -0.27 -0.02 -0.08 -0.04 0.88 0.47 1lwfB1 TRP 383 H -0.28 0.58 0.07 -0.55 7.97 7.80 1lwfB1 TRP 383 HA -0.34 0.18 0.79 -0.75 4.62 4.49 1lwfB1 TRP 383 HB2 -0.33 0.00 -0.12 -0.04 3.23 2.74 1lwfB1 TRP 383 HB3 -0.69 -0.02 -0.07 -0.04 3.23 2.40 1lwfB1 TRP 383 HD1 -0.90 0.03 -0.11 -0.04 7.22 6.20 1lwfB1 TRP 383 HE1 -0.04 -0.04 -0.08 -0.04 10.20 10.00 1lwfB1 TRP 383 HE3 -0.15 0.06 0.00 -0.04 7.59 7.46 1lwfB1 TRP 383 HZ2 0.05 0.03 -0.12 -0.04 7.44 7.36 1lwfB1 TRP 383 HZ3 -0.08 -0.04 -0.10 -0.04 7.13 6.87 1lwfB1 TRP 383 HH2 0.02 -0.04 -0.14 -0.04 7.19 6.99 1lwfB1 GLY 384 H -0.27 0.33 -0.06 -0.55 8.43 7.88 1lwfB1 GLY 384 HA2 -0.23 -0.03 0.41 -0.51 4.01 3.65 1lwfB1 GLY 384 HA3 -0.53 0.02 0.44 -0.51 4.01 3.43 1lwfB1 LYS 385 H -0.18 0.23 -0.27 -0.55 8.42 7.64 1lwfB1 LYS 385 HA 0.02 0.01 0.46 -0.75 4.32 4.06 1lwfB1 LYS 385 HB2 0.02 0.27 -0.41 -0.04 1.87 1.72 1lwfB1 LYS 385 HB3 0.02 -0.08 -0.30 -0.04 1.79 1.38 1lwfB1 LYS 385 HG2 -0.00 0.11 -0.16 -0.04 1.46 1.36 1lwfB1 LYS 385 HG3 0.04 -0.04 0.04 -0.04 1.46 1.46 1lwfB1 LYS 385 HD2 0.11 0.08 -0.06 -0.04 1.69 1.78 1lwfB1 LYS 385 HD3 0.06 -0.06 -0.10 -0.04 1.68 1.53 1lwfB1 LYS 385 HE2 -0.02 -0.18 0.03 -0.04 2.99 2.78 1lwfB1 LYS 385 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 1lwfB1 THR 386 H -0.01 0.11 0.07 -0.55 8.28 7.91 1lwfB1 THR 386 HA -0.15 0.17 0.69 -0.75 4.39 4.34 1lwfB1 THR 386 HB -0.02 0.07 0.06 -0.04 4.32 4.39 1lwfB1 THR 386 HG23 -0.28 -0.01 -0.08 -0.04 1.22 0.81 1lwfB1 PRO 387 HA -0.11 0.20 0.62 -0.51 4.44 4.64 1lwfB1 PRO 387 HB2 -0.42 -0.01 -0.33 -0.04 2.28 1.48 1lwfB1 PRO 387 HB3 -0.19 0.03 -0.20 -0.04 2.02 1.63 1lwfB1 PRO 387 HG2 -0.30 -0.01 -0.10 -0.04 2.03 1.58 1lwfB1 PRO 387 HG3 -0.15 0.06 -0.14 -0.04 2.03 1.76 1lwfB1 PRO 387 HD2 0.16 0.02 0.24 -0.04 3.68 4.06 1lwfB1 PRO 387 HD3 -0.02 0.24 0.20 -0.04 3.65 4.03 1lwfB1 LYS 388 H -0.16 0.70 0.25 -0.55 8.42 8.65 1lwfB1 LYS 388 HA 0.06 0.06 0.64 -0.75 4.32 4.33 1lwfB1 LYS 388 HB2 -0.08 0.05 0.16 -0.04 1.87 1.96 1lwfB1 LYS 388 HB3 -0.12 -0.02 0.19 -0.04 1.79 1.80 1lwfB1 LYS 388 HG2 -0.04 0.03 -0.16 -0.04 1.46 1.25 1lwfB1 LYS 388 HG3 -0.04 -0.06 -0.04 -0.04 1.46 1.28 1lwfB1 LYS 388 HD2 -0.06 0.02 -0.01 -0.04 1.69 1.60 1lwfB1 LYS 388 HD3 -0.07 -0.00 -0.05 -0.04 1.68 1.52 1lwfB1 LYS 388 HE2 -0.04 -0.01 -0.04 -0.04 2.99 2.85 1lwfB1 LYS 388 HE3 -0.04 -0.01 -0.04 -0.04 2.99 2.87 1lwfB1 PHE 389 H 0.42 0.61 0.33 -0.55 8.34 9.15 1lwfB1 PHE 389 HA -0.07 0.32 0.82 -0.75 4.62 4.93 1lwfB1 PHE 389 HB2 0.06 0.04 0.16 -0.04 3.15 3.36 1lwfB1 PHE 389 HB3 -0.11 -0.08 -0.07 -0.04 3.06 2.75 1lwfB1 PHE 389 HD2 -0.01 0.08 -0.02 -0.04 7.28 7.29 1lwfB1 PHE 389 HE2 -0.02 0.01 -0.02 -0.04 7.38 7.32 1lwfB1 PHE 389 HZ -0.02 -0.02 -0.08 -0.04 7.32 7.17 1lwfB1 LYS 390 H -0.04 0.46 0.29 -0.55 8.42 8.57 1lwfB1 LYS 390 HA -0.08 0.13 0.80 -0.75 4.32 4.42 1lwfB1 LYS 390 HB2 -0.04 0.07 0.22 -0.04 1.87 2.09 1lwfB1 LYS 390 HB3 -0.01 -0.07 0.02 -0.04 1.79 1.69 1lwfB1 LYS 390 HG2 -0.03 -0.04 -0.07 -0.04 1.46 1.28 1lwfB1 LYS 390 HG3 -0.05 0.08 -0.27 -0.04 1.46 1.18 1lwfB1 LYS 390 HD2 -0.03 0.06 -0.13 -0.04 1.69 1.55 1lwfB1 LYS 390 HD3 0.03 -0.06 -0.08 -0.04 1.68 1.53 1lwfB1 LYS 390 HE2 -0.01 0.02 -0.10 -0.04 2.99 2.85 1lwfB1 LYS 390 HE3 0.03 0.02 -0.09 -0.04 2.99 2.91 1lwfB1 LEU 391 H -0.24 0.68 0.29 -0.55 8.37 8.55 1lwfB1 LEU 391 HA -0.08 0.27 0.93 -0.75 4.35 4.72 1lwfB1 LEU 391 HB2 -0.53 -0.04 0.05 -0.04 1.64 1.08 1lwfB1 LEU 391 HB3 -0.46 -0.02 -0.10 -0.04 1.64 1.02 1lwfB1 LEU 391 HG -0.47 0.05 -0.15 -0.04 1.64 1.03 1lwfB1 LEU 391 HD13 -1.79 -0.00 -0.16 -0.04 0.93 -1.07 1lwfB1 LEU 391 HD23 -0.19 0.03 -0.29 -0.04 0.89 0.40 1lwfB1 PRO 392 HA 0.06 0.17 0.48 -0.51 4.44 4.64 1lwfB1 PRO 392 HB2 0.12 -0.07 0.27 -0.04 2.28 2.55 1lwfB1 PRO 392 HB3 0.08 0.08 0.19 -0.04 2.02 2.34 1lwfB1 PRO 392 HG2 0.31 -0.05 -0.00 -0.04 2.03 2.25 1lwfB1 PRO 392 HG3 0.29 0.03 -0.07 -0.04 2.03 2.23 1lwfB1 PRO 392 HD2 0.03 0.04 0.17 -0.04 3.68 3.88 1lwfB1 PRO 392 HD3 0.07 0.45 0.32 -0.04 3.65 4.45 1lwfB1 ILE 393 H 0.10 0.64 0.06 -0.55 8.25 8.50 1lwfB1 ILE 393 HA 0.12 0.10 0.64 -0.75 4.18 4.28 1lwfB1 ILE 393 HB 0.14 0.07 -0.36 -0.04 1.89 1.70 1lwfB1 ILE 393 HG12 0.17 -0.08 0.06 -0.04 1.49 1.60 1lwfB1 ILE 393 HG13 0.19 0.02 0.08 -0.04 1.21 1.46 1lwfB1 ILE 393 HG23 0.10 -0.00 -0.38 -0.04 0.93 0.61 1lwfB1 ILE 393 HD13 0.39 -0.01 -0.14 -0.04 0.88 1.09 1lwfB1 GLN 394 H 0.08 0.11 0.13 -0.55 8.47 8.25 1lwfB1 GLN 394 HA -0.06 0.21 0.68 -0.75 4.36 4.44 1lwfB1 GLN 394 HB2 0.02 0.10 0.08 -0.04 2.15 2.31 1lwfB1 GLN 394 HB3 0.02 -0.10 0.12 -0.04 2.02 2.01 1lwfB1 GLN 394 HG2 -0.10 -0.15 -0.08 -0.04 2.40 2.03 1lwfB1 GLN 394 HG3 -0.03 0.10 0.05 -0.04 2.39 2.47 1lwfB1 GLN 394 HE21 -0.01 0.08 -0.00 -0.04 6.97 7.00 1lwfB1 GLN 394 HE22 -0.04 -0.08 0.00 -0.04 7.69 7.52 1lwfB1 LYS 395 H -0.48 0.23 0.17 -0.55 8.42 7.79 1lwfB1 LYS 395 HA -2.01 0.10 0.28 -0.75 4.32 1.93 1lwfB1 LYS 395 HB2 -0.65 0.07 0.18 -0.04 1.87 1.42 1lwfB1 LYS 395 HB3 -0.30 -0.09 0.16 -0.04 1.79 1.52 1lwfB1 LYS 395 HG2 -0.24 -0.03 -0.16 -0.04 1.46 0.98 1lwfB1 LYS 395 HG3 -0.24 0.06 0.03 -0.04 1.46 1.26 1lwfB1 LYS 395 HD2 -0.08 -0.04 0.01 -0.04 1.69 1.54 1lwfB1 LYS 395 HD3 -0.02 0.03 -0.05 -0.04 1.68 1.60 1lwfB1 LYS 395 HE2 0.08 -0.01 0.04 -0.04 2.99 3.06 1lwfB1 LYS 395 HE3 0.05 0.03 0.02 -0.04 2.99 3.04 1lwfB1 GLU 396 H -0.17 0.10 -0.10 -0.55 8.60 7.89 1lwfB1 GLU 396 HA -0.09 0.09 0.32 -0.75 4.29 3.85 1lwfB1 GLU 396 HB2 -0.04 -0.08 0.04 -0.04 2.09 1.97 1lwfB1 GLU 396 HB3 -0.05 0.06 -0.05 -0.04 1.99 1.91 1lwfB1 GLU 396 HG2 -0.04 0.04 0.02 -0.04 2.34 2.32 1lwfB1 GLU 396 HG3 -0.06 0.06 0.04 -0.04 2.34 2.34 1lwfB1 THR 397 H 0.03 0.12 -0.23 -0.55 8.28 7.65 1lwfB1 THR 397 HA 0.22 0.06 0.40 -0.75 4.39 4.31 1lwfB1 THR 397 HB 0.23 0.02 0.08 -0.04 4.32 4.60 1lwfB1 THR 397 HG23 0.40 -0.00 -0.04 -0.04 1.22 1.53 1lwfB1 TRP 398 H 0.25 0.45 -0.06 -0.55 7.97 8.06 1lwfB1 TRP 398 HA 0.14 -0.03 0.39 -0.75 4.62 4.36 1lwfB1 TRP 398 HB2 0.07 -0.05 -0.05 -0.04 3.23 3.15 1lwfB1 TRP 398 HB3 -0.04 0.13 0.09 -0.04 3.23 3.37 1lwfB1 TRP 398 HD1 -0.14 0.02 -0.16 -0.04 7.22 6.90 1lwfB1 TRP 398 HE1 -3.22 0.06 -0.13 -0.04 10.20 6.87 1lwfB1 TRP 398 HE3 -0.03 -0.07 -0.08 -0.04 7.59 7.37 1lwfB1 TRP 398 HZ2 -1.66 0.07 -0.12 -0.04 7.44 5.69 1lwfB1 TRP 398 HZ3 -0.11 -0.03 -0.18 -0.04 7.13 6.78 1lwfB1 TRP 398 HH2 -0.18 0.07 -0.15 -0.04 7.19 6.88 1lwfB1 GLU 399 H 0.15 0.65 -0.06 -0.55 8.60 8.78 1lwfB1 GLU 399 HA 0.09 -0.00 0.30 -0.75 4.29 3.92 1lwfB1 GLU 399 HB2 -0.10 0.06 0.00 -0.04 2.09 2.01 1lwfB1 GLU 399 HB3 -0.11 0.00 0.02 -0.04 1.99 1.86 1lwfB1 GLU 399 HG2 0.16 -0.01 0.04 -0.04 2.34 2.49 1lwfB1 GLU 399 HG3 -0.05 -0.11 -0.32 -0.04 2.34 1.82 1lwfB1 THR 400 H -0.15 0.42 -0.23 -0.55 8.28 7.77 1lwfB1 THR 400 HA -0.42 0.05 0.40 -0.75 4.39 3.66 1lwfB1 THR 400 HB -0.82 0.05 0.12 -0.04 4.32 3.63 1lwfB1 THR 400 HG23 -1.65 -0.03 -0.02 -0.04 1.22 -0.52 1lwfB1 TRP 401 H 0.03 0.36 -0.23 -0.55 7.97 7.59 1lwfB1 TRP 401 HA -0.22 0.20 0.99 -0.75 4.62 4.84 1lwfB1 TRP 401 HB2 0.04 0.05 -0.00 -0.04 3.23 3.29 1lwfB1 TRP 401 HB3 0.12 -0.06 -0.03 -0.04 3.23 3.22 1lwfB1 TRP 401 HD1 -0.09 -0.01 0.04 -0.04 7.22 7.13 1lwfB1 TRP 401 HE1 -0.01 -0.03 -0.02 -0.04 10.20 10.11 1lwfB1 TRP 401 HE3 0.04 0.15 0.01 -0.04 7.59 7.76 1lwfB1 TRP 401 HZ2 0.01 -0.00 -0.02 -0.04 7.44 7.39 1lwfB1 TRP 401 HZ3 0.03 -0.07 -0.00 -0.04 7.13 7.05 1lwfB1 TRP 401 HH2 0.02 -0.02 -0.02 -0.04 7.19 7.13 1lwfB1 TRP 402 H -0.15 0.70 0.20 -0.55 7.97 8.18 1lwfB1 TRP 402 HA -0.28 0.02 0.27 -0.75 4.62 3.87 1lwfB1 TRP 402 HB2 -1.45 -0.01 0.00 -0.04 3.23 1.73 1lwfB1 TRP 402 HB3 -2.43 0.03 0.11 -0.04 3.23 0.90 1lwfB1 TRP 402 HD1 -0.91 0.20 -0.11 -0.04 7.22 6.36 1lwfB1 TRP 402 HE1 -0.64 0.03 -0.03 -0.04 10.20 9.52 1lwfB1 TRP 402 HE3 -0.25 -0.05 -0.26 -0.04 7.59 6.99 1lwfB1 TRP 402 HZ2 -0.40 0.02 -0.07 -0.04 7.44 6.95 1lwfB1 TRP 402 HZ3 -1.94 0.01 -0.10 -0.04 7.13 5.06 1lwfB1 TRP 402 HH2 -0.18 0.03 -0.12 -0.04 7.19 6.88 1lwfB1 THR 403 H -1.97 0.20 -0.17 -0.55 8.28 5.79 1lwfB1 THR 403 HA -1.19 0.01 0.29 -0.75 4.39 2.75 1lwfB1 THR 403 HB -0.41 0.02 -0.07 -0.04 4.32 3.81 1lwfB1 THR 403 HG23 -2.27 0.01 -0.02 -0.04 1.22 -1.10 1lwfB1 GLU 404 H -0.37 0.39 -0.57 -0.55 8.60 7.50 1lwfB1 GLU 404 HA -0.17 0.00 0.38 -0.75 4.29 3.75 1lwfB1 GLU 404 HB2 -1.07 0.15 0.07 -0.04 2.09 1.21 1lwfB1 GLU 404 HB3 -0.64 -0.09 0.12 -0.04 1.99 1.34 1lwfB1 GLU 404 HG2 -0.16 -0.00 0.08 -0.04 2.34 2.22 1lwfB1 GLU 404 HG3 0.05 -0.06 0.10 -0.04 2.34 2.38 1lwfB1 TYR 405 H 0.03 0.77 -0.18 -0.55 8.29 8.37 1lwfB1 TYR 405 HA 0.07 0.20 0.99 -0.75 4.56 5.06 1lwfB1 TYR 405 HB2 0.12 -0.00 -0.00 -0.04 3.06 3.14 1lwfB1 TYR 405 HB3 0.07 -0.05 0.11 -0.04 2.98 3.07 1lwfB1 TYR 405 HD2 0.02 0.06 -0.11 -0.04 7.15 7.08 1lwfB1 TYR 405 HE2 -0.02 -0.06 -0.15 -0.04 6.85 6.58 1lwfB1 TRP 406 H 0.38 0.19 -0.01 -0.55 7.97 7.98 1lwfB1 TRP 406 HA 0.22 0.00 0.37 -0.75 4.62 4.45 1lwfB1 TRP 406 HB2 0.41 -0.03 -0.02 -0.04 3.23 3.54 1lwfB1 TRP 406 HB3 0.25 0.05 -0.01 -0.04 3.23 3.47 1lwfB1 TRP 406 HD1 0.26 0.03 -0.12 -0.04 7.22 7.34 1lwfB1 TRP 406 HE1 0.22 0.39 -0.03 -0.04 10.20 10.74 1lwfB1 TRP 406 HE3 0.44 -0.03 -0.09 -0.04 7.59 7.86 1lwfB1 TRP 406 HZ2 0.70 0.14 0.08 -0.04 7.44 8.32 1lwfB1 TRP 406 HZ3 0.27 0.01 -0.08 -0.04 7.13 7.29 1lwfB1 TRP 406 HH2 0.43 0.02 -0.09 -0.04 7.19 7.51 1lwfB1 GLN 407 H -0.81 0.11 0.06 -0.55 8.47 7.28 1lwfB1 GLN 407 HA -0.11 0.12 0.51 -0.75 4.36 4.13 1lwfB1 GLN 407 HB2 -0.24 0.00 0.07 -0.04 2.15 1.95 1lwfB1 GLN 407 HB3 -0.17 -0.14 0.24 -0.04 2.02 1.92 1lwfB1 GLN 407 HG2 -0.05 0.21 -0.00 -0.04 2.40 2.52 1lwfB1 GLN 407 HG3 -0.02 0.23 -0.65 -0.04 2.39 1.92 1lwfB1 GLN 407 HE21 -0.05 -0.02 0.04 -0.04 6.97 6.90 1lwfB1 GLN 407 HE22 -0.09 0.02 0.01 -0.04 7.69 7.58 1lwfB1 ALA 408 H -0.66 0.24 0.00 -0.55 8.40 7.44 1lwfB1 ALA 408 HA -0.58 0.16 0.85 -0.75 4.34 4.02 1lwfB1 ALA 408 HB3 -1.72 0.03 -0.03 -0.04 1.41 -0.35 1lwfB1 THR 409 H -0.48 0.15 0.08 -0.55 8.28 7.49 1lwfB1 THR 409 HA -0.00 0.11 0.35 -0.75 4.39 4.09 1lwfB1 THR 409 HB 0.04 -0.04 0.07 -0.04 4.32 4.35 1lwfB1 THR 409 HG23 -0.09 0.02 0.00 -0.04 1.22 1.11 1lwfB1 TRP 410 H -0.75 0.01 -0.30 -0.55 7.97 6.39 1lwfB1 TRP 410 HA 0.30 0.23 0.88 -0.75 4.62 5.28 1lwfB1 TRP 410 HB2 0.34 0.03 -0.06 -0.04 3.23 3.49 1lwfB1 TRP 410 HB3 0.27 -0.00 -0.07 -0.04 3.23 3.39 1lwfB1 TRP 410 HD1 0.38 0.04 -0.09 -0.04 7.22 7.51 1lwfB1 TRP 410 HE1 0.26 0.05 -0.09 -0.04 10.20 10.37 1lwfB1 TRP 410 HE3 0.60 0.06 -0.80 -0.04 7.59 7.41 1lwfB1 TRP 410 HZ2 0.05 0.04 -0.13 -0.04 7.44 7.36 1lwfB1 TRP 410 HZ3 0.22 0.01 -0.09 -0.04 7.13 7.23 1lwfB1 TRP 410 HH2 -0.11 0.04 -0.03 -0.04 7.19 7.05 1lwfB1 ILE 411 H 0.57 0.20 0.04 -0.55 8.25 8.51 1lwfB1 ILE 411 HA 0.81 0.18 0.79 -0.75 4.18 5.21 1lwfB1 ILE 411 HB 0.19 -0.09 0.08 -0.04 1.89 2.02 1lwfB1 ILE 411 HG12 0.27 0.08 -0.21 -0.04 1.49 1.59 1lwfB1 ILE 411 HG13 0.50 -0.05 -0.64 -0.04 1.21 0.98 1lwfB1 ILE 411 HG23 -0.38 0.06 -0.12 -0.04 0.93 0.44 1lwfB1 ILE 411 HD13 0.54 -0.03 -0.17 -0.04 0.88 1.18 1lwfB1 PRO 412 HA 0.06 0.07 0.42 -0.51 4.44 4.48 1lwfB1 PRO 412 HB2 0.19 0.24 0.16 -0.04 2.28 2.84 1lwfB1 PRO 412 HB3 0.11 -0.02 0.09 -0.04 2.02 2.16 1lwfB1 PRO 412 HG2 0.20 0.01 -0.18 -0.04 2.03 2.02 1lwfB1 PRO 412 HG3 0.04 0.05 -0.03 -0.04 2.03 2.05 1lwfB1 PRO 412 HD2 0.31 0.05 0.08 -0.04 3.68 4.08 1lwfB1 PRO 412 HD3 1.03 0.12 0.04 -0.04 3.65 4.80 1lwfB1 GLU 413 H 0.01 0.19 0.17 -0.55 8.60 8.42 1lwfB1 GLU 413 HA -0.48 0.12 0.73 -0.75 4.29 3.90 1lwfB1 GLU 413 HB2 -0.04 -0.00 0.10 -0.04 2.09 2.10 1lwfB1 GLU 413 HB3 -0.13 0.01 0.06 -0.04 1.99 1.88 1lwfB1 GLU 413 HG2 -0.08 -0.02 -0.03 -0.04 2.34 2.18 1lwfB1 GLU 413 HG3 -0.06 0.03 0.01 -0.04 2.34 2.28 1lwfB1 TRP 414 H -0.46 0.24 0.21 -0.55 7.97 7.42 1lwfB1 TRP 414 HA -0.14 0.31 0.70 -0.75 4.62 4.72 1lwfB1 TRP 414 HB2 -0.51 -0.04 -0.02 -0.04 3.23 2.62 1lwfB1 TRP 414 HB3 -0.26 0.11 -0.26 -0.04 3.23 2.77 1lwfB1 TRP 414 HD1 -0.60 -0.01 -0.41 -0.04 7.22 6.17 1lwfB1 TRP 414 HE1 0.03 -0.04 -0.08 -0.04 10.20 10.07 1lwfB1 TRP 414 HE3 -0.35 0.04 -0.29 -0.04 7.59 6.94 1lwfB1 TRP 414 HZ2 -0.59 -0.03 -0.08 -0.04 7.44 6.70 1lwfB1 TRP 414 HZ3 -0.78 -0.00 -0.11 -0.04 7.13 6.20 1lwfB1 TRP 414 HH2 -2.58 -0.03 -0.09 -0.04 7.19 4.44 1lwfB1 GLU 415 H -0.14 0.55 0.33 -0.55 8.60 8.80 1lwfB1 GLU 415 HA -0.26 0.09 0.77 -0.75 4.29 4.14 1lwfB1 GLU 415 HB2 -0.03 -0.02 0.13 -0.04 2.09 2.13 1lwfB1 GLU 415 HB3 -0.04 0.05 -0.06 -0.04 1.99 1.90 1lwfB1 GLU 415 HG2 -0.06 0.19 0.05 -0.04 2.34 2.48 1lwfB1 GLU 415 HG3 -0.06 -0.07 -0.12 -0.04 2.34 2.05 1lwfB1 PHE 416 H 0.07 0.13 0.22 -0.55 8.34 8.21 1lwfB1 PHE 416 HA -0.10 0.25 1.16 -0.75 4.62 5.18 1lwfB1 PHE 416 HB2 -0.02 -0.09 0.15 -0.04 3.15 3.15 1lwfB1 PHE 416 HB3 -0.06 0.39 0.27 -0.04 3.06 3.62 1lwfB1 PHE 416 HD2 -0.12 0.07 -0.04 -0.04 7.28 7.15 1lwfB1 PHE 416 HE2 -0.31 0.03 -0.08 -0.04 7.38 6.97 1lwfB1 PHE 416 HZ 0.11 0.05 -0.08 -0.04 7.32 7.36 1lwfB1 VAL 417 H 0.08 0.65 0.36 -0.55 8.24 8.78 1lwfB1 VAL 417 HA 0.07 0.17 0.86 -0.75 4.13 4.47 1lwfB1 VAL 417 HB 0.03 -0.10 -0.00 -0.04 2.12 2.01 1lwfB1 VAL 417 HG13 0.01 0.00 -0.41 -0.04 0.97 0.53 1lwfB1 VAL 417 HG23 0.02 0.00 -0.40 -0.04 0.95 0.52 1lwfB1 ASN 418 H 0.03 0.22 0.05 -0.55 8.53 8.28 1lwfB1 ASN 418 HA 0.03 0.11 0.84 -0.75 4.76 4.99 1lwfB1 ASN 418 HB2 0.01 0.02 0.11 -0.04 2.88 2.98 1lwfB1 ASN 418 HB3 0.01 0.03 0.00 -0.04 2.79 2.79 1lwfB1 ASN 418 HD21 0.03 0.02 -0.02 -0.04 7.03 7.01 1lwfB1 ASN 418 HD22 0.02 0.02 0.02 -0.04 7.74 7.76 1lwfB1 THR 419 H 0.01 0.13 0.02 -0.55 8.28 7.90 1lwfB1 THR 419 HA 0.00 0.11 0.24 -0.75 4.39 3.99 1lwfB1 THR 419 HB -0.03 -0.03 0.08 -0.04 4.32 4.30 1lwfB1 THR 419 HG23 -0.05 -0.00 -0.35 -0.04 1.22 0.78 1lwfB1 PRO 420 HA -0.05 0.17 0.62 -0.51 4.44 4.67 1lwfB1 PRO 420 HB2 -0.03 -0.16 0.20 -0.04 2.28 2.24 1lwfB1 PRO 420 HB3 -0.02 0.05 0.13 -0.04 2.02 2.14 1lwfB1 PRO 420 HG2 0.03 0.03 0.08 -0.04 2.03 2.13 1lwfB1 PRO 420 HG3 0.01 0.13 0.08 -0.04 2.03 2.21 1lwfB1 PRO 420 HD2 0.00 0.03 0.15 -0.04 3.68 3.83 1lwfB1 PRO 420 HD3 0.01 0.23 0.13 -0.04 3.65 3.98 1lwfB1 PRO 421 HA -0.19 0.06 0.30 -0.51 4.44 4.10 1lwfB1 PRO 421 HB2 -0.17 -0.01 0.02 -0.04 2.28 2.08 1lwfB1 PRO 421 HB3 -0.17 0.03 0.07 -0.04 2.02 1.92 1lwfB1 PRO 421 HG2 -0.08 0.02 0.09 -0.04 2.03 2.02 1lwfB1 PRO 421 HG3 -0.09 0.06 0.10 -0.04 2.03 2.06 1lwfB1 PRO 421 HD2 -0.08 0.04 0.23 -0.04 3.68 3.83 1lwfB1 PRO 421 HD3 -0.06 0.44 0.37 -0.04 3.65 4.35 1lwfB1 LEU 422 H -0.25 0.04 -0.59 -0.55 8.37 7.03 1lwfB1 LEU 422 HA -1.00 0.07 0.37 -0.75 4.35 3.04 1lwfB1 LEU 422 HB2 -0.17 -0.05 0.08 -0.04 1.64 1.47 1lwfB1 LEU 422 HB3 -0.26 0.09 -0.01 -0.04 1.64 1.42 1lwfB1 LEU 422 HG -0.09 -0.03 -0.00 -0.04 1.64 1.47 1lwfB1 LEU 422 HD13 0.19 0.02 -0.02 -0.04 0.93 1.08 1lwfB1 LEU 422 HD23 0.04 0.01 -0.05 -0.04 0.89 0.85 1lwfB1 VAL 423 H -0.25 0.12 0.02 -0.55 8.24 7.58 1lwfB1 VAL 423 HA -0.17 0.04 0.24 -0.75 4.13 3.49 1lwfB1 VAL 423 HB 0.24 0.02 0.02 -0.04 2.12 2.36 1lwfB1 VAL 423 HG13 0.15 -0.01 0.06 -0.04 0.97 1.13 1lwfB1 VAL 423 HG23 -0.02 0.11 -0.10 -0.04 0.95 0.89 1lwfB1 LYS 424 H -0.38 0.14 -1.22 -0.55 8.42 6.41 1lwfB1 LYS 424 HA -0.04 0.04 0.48 -0.75 4.32 4.04 1lwfB1 LYS 424 HB2 -0.16 -0.06 -0.16 -0.04 1.87 1.45 1lwfB1 LYS 424 HB3 -0.25 0.14 0.09 -0.04 1.79 1.72 1lwfB1 LYS 424 HG2 -0.08 -0.07 -0.16 -0.04 1.46 1.11 1lwfB1 LYS 424 HG3 -0.12 -0.01 -0.10 -0.04 1.46 1.19 1lwfB1 LYS 424 HD2 -0.12 0.02 -0.60 -0.04 1.69 0.94 1lwfB1 LYS 424 HD3 -0.11 -0.01 -0.12 -0.04 1.68 1.40 1lwfB1 LYS 424 HE2 -0.13 -0.03 -0.04 -0.04 2.99 2.74 1lwfB1 LYS 424 HE3 -0.18 0.03 -0.07 -0.04 2.99 2.73 1lwfB1 LEU 425 H -0.61 0.54 0.24 -0.55 8.37 7.99 1lwfB1 LEU 425 HA -0.18 -0.02 0.39 -0.75 4.35 3.78 1lwfB1 LEU 425 HB2 -1.37 0.06 0.11 -0.04 1.64 0.40 1lwfB1 LEU 425 HB3 -0.23 -0.01 0.03 -0.04 1.64 1.38 1lwfB1 LEU 425 HG -0.43 0.11 0.11 -0.04 1.64 1.39 1lwfB1 LEU 425 HD13 -0.30 -0.03 -0.01 -0.04 0.93 0.55 1lwfB1 LEU 425 HD23 -0.14 -0.02 0.04 -0.04 0.89 0.72 1lwfB1 TRP 426 H -0.56 0.23 -0.73 -0.55 7.97 6.36 1lwfB1 TRP 426 HA -0.40 0.07 0.42 -0.75 4.62 3.95 1lwfB1 TRP 426 HB2 -1.01 0.08 -0.01 -0.04 3.23 2.25 1lwfB1 TRP 426 HB3 -1.70 0.02 -0.10 -0.04 3.23 1.41 1lwfB1 TRP 426 HD1 -2.08 -0.02 -0.18 -0.04 7.22 4.90 1lwfB1 TRP 426 HE1 -0.97 -0.07 -0.16 -0.04 10.20 8.97 1lwfB1 TRP 426 HE3 -0.30 0.17 -0.63 -0.04 7.59 6.78 1lwfB1 TRP 426 HZ2 -0.12 -0.03 -0.17 -0.04 7.44 7.07 1lwfB1 TRP 426 HZ3 -0.10 0.03 -0.08 -0.04 7.13 6.94 1lwfB1 TRP 426 HH2 -0.06 -0.06 -0.16 -0.04 7.19 6.86 1lwfB1 TYR 427 H 0.02 0.27 -0.01 -0.55 8.29 8.02 1lwfB1 TYR 427 HA 0.13 0.11 0.44 -0.75 4.56 4.48 1lwfB1 TYR 427 HB2 0.03 -0.00 0.05 -0.04 3.06 3.10 1lwfB1 TYR 427 HB3 0.05 -0.05 0.08 -0.04 2.98 3.03 1lwfB1 TYR 427 HD2 0.09 0.28 0.08 -0.04 7.15 7.55 1lwfB1 TYR 427 HE2 0.22 -0.05 -0.03 -0.04 6.85 6.95 1lwfB1 GLN 428 H 0.07 0.17 -0.78 -0.55 8.47 7.38 1lwfB1 GLN 428 HA 0.04 -0.04 0.07 -0.75 4.36 3.68 1lwfB1 GLN 428 HB2 -0.03 0.05 -0.02 -0.04 2.15 2.11 1lwfB1 GLN 428 HB3 0.03 0.28 -0.01 -0.04 2.02 2.27 1lwfB1 GLN 428 HG2 0.01 -0.01 0.00 -0.04 2.40 2.36 1lwfB1 GLN 428 HG3 -0.02 -0.04 -0.01 -0.04 2.39 2.28 1lwfB1 GLN 428 HE21 -0.03 -0.08 0.00 -0.04 6.97 6.83 1lwfB1 GLN 428 HE22 -0.01 0.00 -0.00 -0.04 7.69 7.65