============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. HIS 5 0.900 25.528 -1.433 38.683 -99.200 -91.000 TRP 15 1.040 24.872 -6.512 27.378 -99.200 -91.000 TRP6 15 1.020 24.843 -4.230 27.976 -99.200 -91.000 PHE 37 1.000 19.829 17.187 37.067 -99.200 -91.000 TRP 39 1.040 20.012 7.993 32.529 -99.200 -91.000 TRP6 39 1.020 19.670 5.784 31.780 -99.200 -91.000 HIS 46 0.900 29.487 -1.214 29.594 -99.200 -91.000 TRP 47 1.040 27.143 6.423 30.280 -99.200 -91.000 TRP6 47 1.020 27.582 8.325 31.619 -99.200 -91.000 TRP 56 1.040 15.845 -0.007 30.438 -99.200 -91.000 TRP6 56 1.020 15.730 -1.285 28.451 -99.200 -91.000 HIS 66 0.900 26.110 -3.067 21.376 -99.200 -91.000 TYR 70 0.840 20.516 -4.661 34.964 -99.200 -91.000 TYR 88 0.840 15.268 8.588 28.802 -99.200 -91.000 PHE 89 1.000 18.989 7.492 25.122 -99.200 -91.000 TYR 99 0.840 24.928 18.293 16.157 -99.200 -91.000 HIS 100 0.900 23.229 20.879 6.051 -99.200 -91.000 HIS 101 0.900 17.968 25.274 10.192 -99.200 -91.000 TRP 102 1.040 19.951 23.771 15.177 -99.200 -91.000 TRP6 102 1.020 20.228 21.810 16.462 -99.200 -91.000 HIS 108 0.900 30.276 29.566 18.934 -99.200 -91.000 PHE 109 1.000 25.075 23.914 16.654 -99.200 -91.000 PHE 116 1.000 32.286 19.521 22.766 -99.200 -91.000 PHE 131 1.000 7.557 17.607 42.125 -99.200 -91.000 PHE 133 1.000 15.886 20.084 34.468 -99.200 -91.000 PHE 155 1.000 9.883 11.548 50.841 -99.200 -91.000 TYR 167 0.840 20.164 1.330 39.677 -99.200 -91.000 HIS 168 0.900 14.522 3.425 46.324 -99.200 -91.000 PHE 170 1.000 11.307 12.223 40.367 -99.200 -91.000 HIS 184 0.900 13.007 11.872 55.030 -99.200 -91.000 TYR 192 0.840 16.938 27.969 48.129 -99.200 -91.000 TYR 196 0.840 11.706 27.215 46.203 -99.200 -91.000 TRP 213 1.040 -2.434 22.443 35.405 -99.200 -91.000 TRP6 213 1.020 -0.327 22.848 36.402 -99.200 -91.000 TYR 222 0.840 8.300 28.220 24.940 -99.200 -91.000 HIS 226 0.900 8.131 30.000 30.630 -99.200 -91.000 HIS 259 0.900 27.326 26.326 32.308 -99.200 -91.000 TRP 261 1.040 22.179 35.836 30.826 -99.200 -91.000 TRP6 261 1.020 22.359 38.155 30.379 -99.200 -91.000 HIS 262 0.900 31.680 32.515 29.960 -99.200 -91.000 TYR 268 0.840 26.306 32.812 19.368 -99.200 -91.000 TRP 270 1.040 22.051 38.926 22.963 -99.200 -91.000 TRP6 270 1.020 21.291 39.297 25.176 -99.200 -91.000 HIS 271 0.900 27.085 43.556 25.109 -99.200 -91.000 PHE 291 1.000 21.280 36.288 19.977 -99.200 -91.000 PHE 292 1.000 21.478 31.834 22.964 -99.200 -91.000 TRP 296 1.040 21.303 28.191 17.361 -99.200 -91.000 TRP6 296 1.020 21.581 28.237 19.709 -99.200 -91.000 TYR 299 0.840 12.961 20.281 16.368 -99.200 -91.000 TRP 302 1.040 15.362 19.210 20.583 -99.200 -91.000 TRP6 302 1.020 15.660 16.926 20.045 -99.200 -91.000 PHE 308 1.000 24.095 23.435 30.397 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lwyA1 GLY 9 HA2 0.03 0.01 0.18 -0.51 4.01 3.72 1lwyA1 GLY 9 HA3 0.02 -0.06 0.18 -0.51 4.01 3.64 1lwyA1 SER 10 H 0.02 0.09 0.08 -0.55 8.46 8.10 1lwyA1 SER 10 HA 0.02 0.16 0.62 -0.75 4.49 4.54 1lwyA1 SER 10 HB2 0.00 0.01 0.16 -0.04 3.95 4.08 1lwyA1 SER 10 HB3 0.01 -0.03 0.07 -0.04 3.93 3.94 1lwyA1 GLU 11 H 0.02 0.17 -0.36 -0.55 8.60 7.89 1lwyA1 GLU 11 HA 0.01 0.18 0.88 -0.75 4.29 4.60 1lwyA1 GLU 11 HB2 0.01 0.03 -0.07 -0.04 2.09 2.02 1lwyA1 GLU 11 HB3 0.00 -0.06 0.08 -0.04 1.99 1.97 1lwyA1 GLU 11 HG2 0.01 -0.11 -0.06 -0.04 2.34 2.14 1lwyA1 GLU 11 HG3 0.01 0.00 -0.02 -0.04 2.34 2.28 1lwyA1 GLY 12 H -0.02 0.02 0.15 -0.55 8.43 8.03 1lwyA1 GLY 12 HA2 -0.03 -0.20 0.35 -0.51 4.01 3.61 1lwyA1 GLY 12 HA3 0.04 0.16 0.42 -0.51 4.01 4.13 1lwyA1 HIS 13 H 0.20 0.05 0.04 -0.55 8.41 8.15 1lwyA1 HIS 13 HA 0.07 0.03 0.40 -0.75 4.63 4.38 1lwyA1 HIS 13 HB2 0.07 -0.01 0.02 -0.04 3.26 3.31 1lwyA1 HIS 13 HB3 0.15 0.09 -0.08 -0.04 3.20 3.32 1lwyA1 HIS 13 HD2 0.07 0.03 -0.04 -0.04 6.97 6.98 1lwyA1 HIS 13 HE1 0.06 0.04 -0.03 -0.04 7.75 7.77 1lwyA1 ARG 14 H 0.42 0.06 0.06 -0.55 8.46 8.45 1lwyA1 ARG 14 HA 0.23 0.16 0.41 -0.75 4.34 4.38 1lwyA1 ARG 14 HB2 0.11 -0.06 -0.05 -0.04 1.90 1.86 1lwyA1 ARG 14 HB3 0.32 0.03 -0.05 -0.04 1.80 2.06 1lwyA1 ARG 14 HG2 0.08 0.07 -0.06 -0.04 1.67 1.72 1lwyA1 ARG 14 HG3 0.22 0.02 -0.04 -0.04 1.67 1.83 1lwyA1 ARG 14 HD2 -0.68 -0.06 -0.08 -0.04 3.22 2.35 1lwyA1 ARG 14 HD3 -0.34 0.08 -0.02 -0.04 3.22 2.90 1lwyA1 THR 15 H 0.33 0.22 0.14 -0.55 8.28 8.41 1lwyA1 THR 15 HA 0.00 0.21 0.68 -0.75 4.39 4.53 1lwyA1 THR 15 HB -0.09 0.16 -0.14 -0.04 4.32 4.21 1lwyA1 THR 15 HG23 0.01 -0.06 -0.06 -0.04 1.22 1.08 1lwyA1 LEU 16 H 0.23 0.20 -0.00 -0.55 8.37 8.25 1lwyA1 LEU 16 HA -1.79 0.17 0.17 -0.75 4.35 2.15 1lwyA1 LEU 16 HB2 -1.06 0.03 -0.02 -0.04 1.64 0.56 1lwyA1 LEU 16 HB3 -0.40 -0.04 -0.00 -0.04 1.64 1.16 1lwyA1 LEU 16 HG -0.51 0.01 -0.22 -0.04 1.64 0.87 1lwyA1 LEU 16 HD13 -0.93 0.02 -0.09 -0.04 0.93 -0.11 1lwyA1 LEU 16 HD23 -0.91 -0.01 -0.13 -0.04 0.89 -0.20 1lwyA1 ALA 17 H -0.12 0.01 -0.27 -0.55 8.40 7.47 1lwyA1 ALA 17 HA -0.09 0.13 0.40 -0.75 4.34 4.02 1lwyA1 ALA 17 HB3 -0.05 -0.00 -0.00 -0.04 1.41 1.31 1lwyA1 SER 18 H 0.03 -0.01 -0.26 -0.55 8.46 7.68 1lwyA1 SER 18 HA 0.04 0.08 0.46 -0.75 4.49 4.31 1lwyA1 SER 18 HB2 0.06 0.07 0.02 -0.04 3.95 4.06 1lwyA1 SER 18 HB3 0.04 -0.07 0.05 -0.04 3.93 3.92 1lwyA1 THR 19 H 0.26 0.33 -0.16 -0.55 8.28 8.15 1lwyA1 THR 19 HA 0.11 0.21 0.91 -0.75 4.39 4.88 1lwyA1 THR 19 HB 0.09 -0.07 0.07 -0.04 4.32 4.38 1lwyA1 THR 19 HG23 0.09 -0.01 -0.15 -0.04 1.22 1.12 1lwyA1 PRO 20 HA 0.13 0.15 0.30 -0.51 4.44 4.52 1lwyA1 PRO 20 HB2 0.06 -0.10 0.06 -0.04 2.28 2.26 1lwyA1 PRO 20 HB3 0.04 -0.01 0.02 -0.04 2.02 2.02 1lwyA1 PRO 20 HG2 0.02 -0.02 0.02 -0.04 2.03 2.02 1lwyA1 PRO 20 HG3 0.01 0.13 0.02 -0.04 2.03 2.15 1lwyA1 PRO 20 HD2 0.07 0.06 -0.05 -0.04 3.68 3.72 1lwyA1 PRO 20 HD3 0.07 0.12 -1.17 -0.04 3.65 2.63 1lwyA1 ALA 21 H 0.09 0.11 -0.19 -0.55 8.40 7.87 1lwyA1 ALA 21 HA 0.09 0.05 0.38 -0.75 4.34 4.10 1lwyA1 ALA 21 HB3 0.04 -0.01 0.03 -0.04 1.41 1.44 1lwyA1 LEU 22 H 0.19 0.64 -0.62 -0.55 8.37 8.03 1lwyA1 LEU 22 HA -0.06 0.11 0.74 -0.75 4.35 4.38 1lwyA1 LEU 22 HB2 -0.06 0.13 0.12 -0.04 1.64 1.78 1lwyA1 LEU 22 HB3 -0.31 -0.04 0.14 -0.04 1.64 1.39 1lwyA1 LEU 22 HG -0.01 -0.09 -0.19 -0.04 1.64 1.31 1lwyA1 LEU 22 HD13 -0.09 -0.00 -0.04 -0.04 0.93 0.75 1lwyA1 LEU 22 HD23 -0.09 0.04 -0.31 -0.04 0.89 0.49 1lwyA1 TRP 23 H 0.21 0.31 -0.34 -0.55 7.97 7.61 1lwyA1 TRP 23 HA 0.06 0.22 0.67 -0.75 4.62 4.81 1lwyA1 TRP 23 HB2 0.06 0.08 -0.02 -0.04 3.23 3.30 1lwyA1 TRP 23 HB3 0.13 -0.10 -0.12 -0.04 3.23 3.10 1lwyA1 TRP 23 HD1 0.02 0.17 -0.53 -0.04 7.22 6.84 1lwyA1 TRP 23 HE1 0.06 0.01 -0.44 -0.04 10.20 9.80 1lwyA1 TRP 23 HE3 0.18 -0.06 -0.52 -0.04 7.59 7.15 1lwyA1 TRP 23 HZ2 0.24 -0.07 -0.83 -0.04 7.44 6.74 1lwyA1 TRP 23 HZ3 0.19 0.14 -0.29 -0.04 7.13 7.12 1lwyA1 TRP 23 HH2 0.35 -0.02 -0.38 -0.04 7.19 7.10 1lwyA1 ALA 24 H 0.26 0.73 0.40 -0.55 8.40 9.25 1lwyA1 ALA 24 HA 0.17 0.13 0.95 -0.75 4.34 4.84 1lwyA1 ALA 24 HB3 0.13 0.00 0.09 -0.04 1.41 1.59 1lwyA1 SER 25 H 0.10 0.14 0.18 -0.55 8.46 8.33 1lwyA1 SER 25 HA -0.00 0.32 1.05 -0.75 4.49 5.10 1lwyA1 SER 25 HB2 0.01 -0.01 0.00 -0.04 3.95 3.91 1lwyA1 SER 25 HB3 -0.15 -0.04 -0.09 -0.04 3.93 3.60 1lwyA1 ILE 26 H -0.11 0.38 0.21 -0.55 8.25 8.18 1lwyA1 ILE 26 HA -0.02 0.16 0.83 -0.75 4.18 4.40 1lwyA1 ILE 26 HB -0.06 0.02 0.13 -0.04 1.89 1.93 1lwyA1 ILE 26 HG12 0.01 0.01 -0.05 -0.04 1.49 1.42 1lwyA1 ILE 26 HG13 0.03 -0.03 -0.43 -0.04 1.21 0.74 1lwyA1 ILE 26 HG23 -0.04 0.03 -0.16 -0.04 0.93 0.72 1lwyA1 ILE 26 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.75 1lwyA1 PRO 27 HA -0.07 0.06 0.52 -0.51 4.44 4.44 1lwyA1 PRO 27 HB2 -0.04 0.02 0.13 -0.04 2.28 2.35 1lwyA1 PRO 27 HB3 -0.04 0.01 0.09 -0.04 2.02 2.05 1lwyA1 PRO 27 HG2 -0.02 0.03 0.08 -0.04 2.03 2.07 1lwyA1 PRO 27 HG3 -0.03 0.01 0.05 -0.04 2.03 2.02 1lwyA1 PRO 27 HD2 -0.02 0.10 0.19 -0.04 3.68 3.91 1lwyA1 PRO 27 HD3 -0.02 0.17 0.11 -0.04 3.65 3.86 1lwyA1 CYS 28 H -0.09 0.53 0.22 -0.55 8.50 8.62 1lwyA1 CYS 28 HA -0.08 0.05 0.46 -0.75 4.58 4.26 1lwyA1 CYS 28 HB2 -0.11 0.17 -0.31 -0.04 2.97 2.68 1lwyA1 CYS 28 HB3 -0.14 -0.10 -0.06 -0.04 2.97 2.62 1lwyA1 PRO 29 HA -0.07 0.30 0.75 -0.51 4.44 4.92 1lwyA1 PRO 29 HB2 -0.06 -0.10 0.11 -0.04 2.28 2.19 1lwyA1 PRO 29 HB3 -0.06 0.05 0.17 -0.04 2.02 2.14 1lwyA1 PRO 29 HG2 -0.08 -0.14 0.08 -0.04 2.03 1.85 1lwyA1 PRO 29 HG3 -0.07 0.07 0.06 -0.04 2.03 2.05 1lwyA1 PRO 29 HD2 -0.07 0.15 0.17 -0.04 3.68 3.89 1lwyA1 PRO 29 HD3 -0.06 0.13 0.11 -0.04 3.65 3.79 1lwyA1 ARG 30 H -0.06 0.49 0.33 -0.55 8.46 8.66 1lwyA1 ARG 30 HA -0.08 0.34 0.42 -0.75 4.34 4.26 1lwyA1 ARG 30 HB2 -0.05 -0.06 0.15 -0.04 1.90 1.90 1lwyA1 ARG 30 HB3 -0.06 0.01 0.01 -0.04 1.80 1.72 1lwyA1 ARG 30 HG2 -0.06 0.09 0.04 -0.04 1.67 1.70 1lwyA1 ARG 30 HG3 -0.04 -0.03 0.05 -0.04 1.67 1.60 1lwyA1 ARG 30 HD2 -0.03 -0.03 -0.01 -0.04 3.22 3.12 1lwyA1 ARG 30 HD3 -0.04 -0.01 0.02 -0.04 3.22 3.16 1lwyA1 SER 31 H -0.08 0.02 -0.44 -0.55 8.46 7.42 1lwyA1 SER 31 HA -0.11 0.10 0.31 -0.75 4.49 4.04 1lwyA1 SER 31 HB2 -0.11 -0.00 0.02 -0.04 3.95 3.82 1lwyA1 SER 31 HB3 -0.08 0.02 0.03 -0.04 3.93 3.87 1lwyA1 GLU 32 H -0.10 0.60 -0.34 -0.55 8.60 8.21 1lwyA1 GLU 32 HA -0.11 0.00 0.78 -0.75 4.29 4.21 1lwyA1 GLU 32 HB2 -0.09 0.16 0.07 -0.04 2.09 2.20 1lwyA1 GLU 32 HB3 -0.07 0.06 0.06 -0.04 1.99 2.00 1lwyA1 GLU 32 HG2 -0.09 -0.09 -0.10 -0.04 2.34 2.02 1lwyA1 GLU 32 HG3 -0.07 0.06 0.04 -0.04 2.34 2.32 1lwyA1 LEU 33 H -0.11 0.28 -0.22 -0.55 8.37 7.77 1lwyA1 LEU 33 HA -0.09 0.22 0.52 -0.75 4.35 4.25 1lwyA1 LEU 33 HB2 -0.16 0.18 -0.17 -0.04 1.64 1.45 1lwyA1 LEU 33 HB3 -0.19 -0.04 -0.20 -0.04 1.64 1.17 1lwyA1 LEU 33 HG -0.29 -0.15 -0.45 -0.04 1.64 0.71 1lwyA1 LEU 33 HD13 -0.16 0.01 -0.09 -0.04 0.93 0.64 1lwyA1 LEU 33 HD23 -0.77 -0.00 -0.15 -0.04 0.89 -0.07 1lwyA1 ARG 34 H -0.10 0.61 0.13 -0.55 8.46 8.55 1lwyA1 ARG 34 HA -0.09 0.12 0.85 -0.75 4.34 4.46 1lwyA1 ARG 34 HB2 -0.04 0.15 0.06 -0.04 1.90 2.04 1lwyA1 ARG 34 HB3 -0.04 -0.19 0.02 -0.04 1.80 1.55 1lwyA1 ARG 34 HG2 -0.06 0.18 -0.28 -0.04 1.67 1.48 1lwyA1 ARG 34 HG3 -0.03 0.25 -0.09 -0.04 1.67 1.77 1lwyA1 ARG 34 HD2 -0.04 -0.06 0.08 -0.04 3.22 3.15 1lwyA1 ARG 34 HD3 -0.04 -0.02 -0.04 -0.04 3.22 3.07 1lwyA1 LEU 35 H -0.17 0.25 0.00 -0.55 8.37 7.91 1lwyA1 LEU 35 HA -0.38 0.07 0.38 -0.75 4.35 3.67 1lwyA1 LEU 35 HB2 -0.18 -0.01 0.07 -0.04 1.64 1.48 1lwyA1 LEU 35 HB3 -0.76 0.02 -0.05 -0.04 1.64 0.81 1lwyA1 LEU 35 HG -0.24 0.03 -0.05 -0.04 1.64 1.34 1lwyA1 LEU 35 HD13 0.01 0.02 -0.18 -0.04 0.93 0.74 1lwyA1 LEU 35 HD23 -0.41 0.01 -0.09 -0.04 0.89 0.36 1lwyA1 ASP 36 H -0.08 0.11 -0.17 -0.55 8.40 7.72 1lwyA1 ASP 36 HA -0.15 0.06 0.29 -0.75 4.63 4.08 1lwyA1 ASP 36 HB2 0.24 0.06 0.04 -0.04 2.71 3.00 1lwyA1 ASP 36 HB3 0.31 -0.04 0.06 -0.04 2.70 2.99 1lwyA1 LEU 37 H -0.12 0.26 -0.56 -0.55 8.37 7.40 1lwyA1 LEU 37 HA 0.00 0.18 0.79 -0.75 4.35 4.56 1lwyA1 LEU 37 HB2 -0.00 0.10 -0.04 -0.04 1.64 1.66 1lwyA1 LEU 37 HB3 0.06 0.01 -0.03 -0.04 1.64 1.64 1lwyA1 LEU 37 HG 0.03 -0.16 -0.17 -0.04 1.64 1.30 1lwyA1 LEU 37 HD13 0.10 0.05 -0.08 -0.04 0.93 0.97 1lwyA1 LEU 37 HD23 0.16 0.03 -0.10 -0.04 0.89 0.94 1lwyA1 VAL 38 H -0.22 0.22 -0.01 -0.55 8.24 7.68 1lwyA1 VAL 38 HA -0.13 0.21 0.91 -0.75 4.13 4.38 1lwyA1 VAL 38 HB -0.19 -0.08 0.13 -0.04 2.12 1.93 1lwyA1 VAL 38 HG13 -0.17 0.01 -0.14 -0.04 0.97 0.62 1lwyA1 VAL 38 HG23 -0.08 0.04 0.06 -0.04 0.95 0.93 1lwyA1 LEU 39 H -0.50 0.46 0.19 -0.55 8.37 7.97 1lwyA1 LEU 39 HA -0.27 0.00 0.35 -0.75 4.35 3.68 1lwyA1 LEU 39 HB2 -1.26 0.08 -0.02 -0.04 1.64 0.40 1lwyA1 LEU 39 HB3 -0.26 -0.06 -0.04 -0.04 1.64 1.23 1lwyA1 LEU 39 HG -0.61 0.00 0.08 -0.04 1.64 1.08 1lwyA1 LEU 39 HD13 -0.71 -0.01 -0.12 -0.04 0.93 0.05 1lwyA1 LEU 39 HD23 -0.81 -0.01 -0.11 -0.04 0.89 -0.08 1lwyA1 PRO 40 HA 0.09 0.21 0.86 -0.51 4.44 5.10 1lwyA1 PRO 40 HB2 0.20 -0.01 0.09 -0.04 2.28 2.52 1lwyA1 PRO 40 HB3 0.41 -0.02 -0.04 -0.04 2.02 2.32 1lwyA1 PRO 40 HG2 0.04 0.10 -0.19 -0.04 2.03 1.93 1lwyA1 PRO 40 HG3 0.18 0.03 -0.02 -0.04 2.03 2.17 1lwyA1 PRO 40 HD2 -0.26 0.06 -0.60 -0.04 3.68 2.84 1lwyA1 PRO 40 HD3 -0.83 0.04 -0.08 -0.04 3.65 2.74 1lwyA1 SER 41 H -0.09 0.37 -0.38 -0.55 8.46 7.82 1lwyA1 SER 41 HA 0.05 0.16 0.65 -0.75 4.49 4.60 1lwyA1 SER 41 HB2 -0.04 0.08 0.12 -0.04 3.95 4.08 1lwyA1 SER 41 HB3 0.09 -0.08 0.19 -0.04 3.93 4.09 1lwyA1 GLY 42 H -0.16 0.19 -0.45 -0.55 8.43 7.46 1lwyA1 GLY 42 HA2 -0.55 -0.00 0.12 -0.51 4.01 3.07 1lwyA1 GLY 42 HA3 0.01 0.08 0.45 -0.51 4.01 4.05 1lwyA1 GLN 43 H -0.23 0.09 -0.19 -0.55 8.47 7.60 1lwyA1 GLN 43 HA 0.02 0.15 0.70 -0.75 4.36 4.47 1lwyA1 GLN 43 HB2 -0.17 0.01 0.13 -0.04 2.15 2.08 1lwyA1 GLN 43 HB3 -0.15 -0.03 -0.00 -0.04 2.02 1.79 1lwyA1 GLN 43 HG2 -0.19 0.00 -0.02 -0.04 2.40 2.15 1lwyA1 GLN 43 HG3 -0.16 0.06 -0.11 -0.04 2.39 2.13 1lwyA1 GLN 43 HE21 -0.22 0.50 0.15 -0.04 6.97 7.35 1lwyA1 GLN 43 HE22 -0.16 0.01 0.02 -0.04 7.69 7.52 1lwyA1 SER 44 H -0.15 0.19 0.11 -0.55 8.46 8.06 1lwyA1 SER 44 HA 0.03 0.18 0.77 -0.75 4.49 4.71 1lwyA1 SER 44 HB2 0.18 0.06 -0.04 -0.04 3.95 4.11 1lwyA1 SER 44 HB3 0.23 0.06 0.06 -0.04 3.93 4.24 1lwyA1 PHE 45 H 0.28 0.16 0.05 -0.55 8.34 8.28 1lwyA1 PHE 45 HA 0.12 0.27 0.93 -0.75 4.62 5.19 1lwyA1 PHE 45 HB2 0.03 0.00 0.00 -0.04 3.15 3.14 1lwyA1 PHE 45 HB3 0.05 0.02 0.13 -0.04 3.06 3.22 1lwyA1 PHE 45 HD2 -0.08 0.01 -0.12 -0.04 7.28 7.05 1lwyA1 PHE 45 HE2 -0.62 -0.02 -0.20 -0.04 7.38 6.51 1lwyA1 PHE 45 HZ -0.22 0.03 -0.16 -0.04 7.32 6.93 1lwyA1 ARG 46 H 0.24 0.02 -0.18 -0.55 8.46 7.99 1lwyA1 ARG 46 HA 0.11 0.32 0.90 -0.75 4.34 4.92 1lwyA1 ARG 46 HB2 -0.10 -0.00 0.09 -0.04 1.90 1.84 1lwyA1 ARG 46 HB3 -0.07 -0.01 0.22 -0.04 1.80 1.90 1lwyA1 ARG 46 HG2 0.20 -0.08 -0.35 -0.04 1.67 1.41 1lwyA1 ARG 46 HG3 0.17 -0.04 -0.01 -0.04 1.67 1.74 1lwyA1 ARG 46 HD2 0.11 0.08 -0.04 -0.04 3.22 3.33 1lwyA1 ARG 46 HD3 0.26 0.03 -0.09 -0.04 3.22 3.37 1lwyA1 TRP 47 H 0.41 0.21 -0.18 -0.55 7.97 7.87 1lwyA1 TRP 47 HA 0.30 0.38 1.07 -0.75 4.62 5.62 1lwyA1 TRP 47 HB2 0.22 0.10 -0.03 -0.04 3.23 3.48 1lwyA1 TRP 47 HB3 0.45 -0.04 -0.16 -0.04 3.23 3.44 1lwyA1 TRP 47 HD1 0.11 -0.05 -0.14 -0.04 7.22 7.09 1lwyA1 TRP 47 HE1 0.21 -0.01 -0.12 -0.04 10.20 10.25 1lwyA1 TRP 47 HE3 0.38 -0.03 -0.60 -0.04 7.59 7.31 1lwyA1 TRP 47 HZ2 -0.35 0.00 -0.21 -0.04 7.44 6.84 1lwyA1 TRP 47 HZ3 0.30 0.11 -0.26 -0.04 7.13 7.24 1lwyA1 TRP 47 HH2 0.00 -0.01 -0.25 -0.04 7.19 6.90 1lwyA1 ARG 48 H 0.49 0.60 0.35 -0.55 8.46 9.35 1lwyA1 ARG 48 HA 0.30 0.19 0.91 -0.75 4.34 4.98 1lwyA1 ARG 48 HB2 0.15 -0.00 0.09 -0.04 1.90 2.10 1lwyA1 ARG 48 HB3 0.05 -0.01 -0.08 -0.04 1.80 1.73 1lwyA1 ARG 48 HG2 0.17 0.01 -0.49 -0.04 1.67 1.33 1lwyA1 ARG 48 HG3 0.07 -0.01 -0.10 -0.04 1.67 1.59 1lwyA1 ARG 48 HD2 0.08 -0.05 -0.02 -0.04 3.22 3.18 1lwyA1 ARG 48 HD3 0.18 0.12 0.00 -0.04 3.22 3.48 1lwyA1 GLU 49 H -0.28 0.21 0.04 -0.55 8.60 8.02 1lwyA1 GLU 49 HA -0.72 0.31 0.64 -0.75 4.29 3.76 1lwyA1 GLU 49 HB2 -2.36 -0.02 0.00 -0.04 2.09 -0.33 1lwyA1 GLU 49 HB3 -0.61 0.01 0.15 -0.04 1.99 1.50 1lwyA1 GLU 49 HG2 -0.38 0.02 -0.15 -0.04 2.34 1.78 1lwyA1 GLU 49 HG3 -0.79 0.05 -0.03 -0.04 2.34 1.52 1lwyA1 GLN 50 H -0.09 0.34 0.07 -0.55 8.47 8.24 1lwyA1 GLN 50 HA -0.15 0.01 0.30 -0.75 4.36 3.77 1lwyA1 GLN 50 HB2 -0.31 0.02 0.07 -0.04 2.15 1.88 1lwyA1 GLN 50 HB3 -0.53 -0.04 0.01 -0.04 2.02 1.43 1lwyA1 GLN 50 HG2 -0.07 0.07 0.03 -0.04 2.40 2.39 1lwyA1 GLN 50 HG3 -0.66 -0.02 0.01 -0.04 2.39 1.69 1lwyA1 GLN 50 HE21 -0.03 0.01 -0.05 -0.04 6.97 6.86 1lwyA1 GLN 50 HE22 0.04 0.04 -0.04 -0.04 7.69 7.69 1lwyA1 SER 51 H -0.07 0.33 -0.07 -0.55 8.46 8.11 1lwyA1 SER 51 HA -0.07 0.18 0.78 -0.75 4.49 4.63 1lwyA1 SER 51 HB2 -0.08 -0.03 -0.02 -0.04 3.95 3.78 1lwyA1 SER 51 HB3 -0.15 0.02 -0.01 -0.04 3.93 3.75 1lwyA1 PRO 52 HA -0.07 0.00 0.42 -0.51 4.44 4.28 1lwyA1 PRO 52 HB2 0.01 0.02 0.03 -0.04 2.28 2.30 1lwyA1 PRO 52 HB3 -0.02 0.04 0.12 -0.04 2.02 2.12 1lwyA1 PRO 52 HG2 -0.02 0.00 0.09 -0.04 2.03 2.07 1lwyA1 PRO 52 HG3 -0.02 0.05 0.08 -0.04 2.03 2.10 1lwyA1 PRO 52 HD2 -0.06 0.08 0.20 -0.04 3.68 3.87 1lwyA1 PRO 52 HD3 -0.05 0.16 0.16 -0.04 3.65 3.88 1lwyA1 ALA 53 H -0.07 0.12 0.19 -0.55 8.40 8.10 1lwyA1 ALA 53 HA 0.14 -0.03 0.36 -0.75 4.34 4.05 1lwyA1 ALA 53 HB3 0.09 0.05 0.08 -0.04 1.41 1.59 1lwyA1 HIS 54 H 0.01 0.65 -0.32 -0.55 8.41 8.20 1lwyA1 HIS 54 HA 0.23 0.29 1.01 -0.75 4.63 5.41 1lwyA1 HIS 54 HB2 0.05 -0.03 0.02 -0.04 3.26 3.25 1lwyA1 HIS 54 HB3 0.24 0.01 -0.08 -0.04 3.20 3.32 1lwyA1 HIS 54 HD2 0.48 0.13 -0.14 -0.04 6.97 7.39 1lwyA1 HIS 54 HE1 -0.10 -0.01 -0.03 -0.04 7.75 7.56 1lwyA1 TRP 55 H 0.56 0.65 0.30 -0.55 7.97 8.93 1lwyA1 TRP 55 HA 0.30 0.28 0.95 -0.75 4.62 5.39 1lwyA1 TRP 55 HB2 0.20 -0.02 0.07 -0.04 3.23 3.45 1lwyA1 TRP 55 HB3 0.41 0.01 -0.15 -0.04 3.23 3.46 1lwyA1 TRP 55 HD1 0.07 0.16 -0.17 -0.04 7.22 7.24 1lwyA1 TRP 55 HE1 0.04 -0.05 -0.16 -0.04 10.20 9.99 1lwyA1 TRP 55 HE3 0.29 -0.00 -0.50 -0.04 7.59 7.34 1lwyA1 TRP 55 HZ2 0.06 -0.02 -0.06 -0.04 7.44 7.38 1lwyA1 TRP 55 HZ3 0.15 0.11 -0.21 -0.04 7.13 7.14 1lwyA1 TRP 55 HH2 0.08 0.07 -0.06 -0.04 7.19 7.24 1lwyA1 SER 56 H 0.46 0.67 0.48 -0.55 8.46 9.53 1lwyA1 SER 56 HA 0.55 0.42 1.29 -0.75 4.49 6.00 1lwyA1 SER 56 HB2 0.32 -0.06 0.18 -0.04 3.95 4.36 1lwyA1 SER 56 HB3 0.20 0.03 0.10 -0.04 3.93 4.22 1lwyA1 GLY 57 H -0.03 0.59 0.43 -0.55 8.43 8.87 1lwyA1 GLY 57 HA2 -0.16 0.12 0.53 -0.51 4.01 3.99 1lwyA1 GLY 57 HA3 -1.44 0.09 0.42 -0.51 4.01 2.57 1lwyA1 VAL 58 H -0.45 0.23 0.19 -0.55 8.24 7.66 1lwyA1 VAL 58 HA -0.06 0.30 0.93 -0.75 4.13 4.55 1lwyA1 VAL 58 HB -0.04 -0.02 0.12 -0.04 2.12 2.14 1lwyA1 VAL 58 HG13 0.04 -0.03 -0.24 -0.04 0.97 0.69 1lwyA1 VAL 58 HG23 0.07 0.06 -0.16 -0.04 0.95 0.87 1lwyA1 LEU 59 H 0.20 0.86 0.24 -0.55 8.37 9.12 1lwyA1 LEU 59 HA -0.18 0.06 0.80 -0.75 4.35 4.29 1lwyA1 LEU 59 HB2 0.02 0.04 -0.27 -0.04 1.64 1.39 1lwyA1 LEU 59 HB3 -0.10 0.04 0.01 -0.04 1.64 1.54 1lwyA1 LEU 59 HG -0.44 -0.01 -0.24 -0.04 1.64 0.91 1lwyA1 LEU 59 HD13 -0.84 0.00 -0.02 -0.04 0.93 0.03 1lwyA1 LEU 59 HD23 -0.44 -0.00 -0.11 -0.04 0.89 0.29 1lwyA1 ALA 60 H -0.03 0.15 0.10 -0.55 8.40 8.08 1lwyA1 ALA 60 HA 0.05 0.02 0.34 -0.75 4.34 4.00 1lwyA1 ALA 60 HB3 0.11 0.08 0.04 -0.04 1.41 1.59 1lwyA1 ASP 61 H 0.07 0.02 -0.12 -0.55 8.40 7.82 1lwyA1 ASP 61 HA 0.06 -0.03 0.23 -0.75 4.63 4.14 1lwyA1 ASP 61 HB2 0.06 0.24 -0.05 -0.04 2.71 2.92 1lwyA1 ASP 61 HB3 0.04 0.01 0.17 -0.04 2.70 2.88 1lwyA1 GLN 62 H 0.15 0.22 -0.52 -0.55 8.47 7.77 1lwyA1 GLN 62 HA -0.02 0.18 0.79 -0.75 4.36 4.56 1lwyA1 GLN 62 HB2 0.13 0.06 -0.07 -0.04 2.15 2.23 1lwyA1 GLN 62 HB3 -0.20 0.04 0.02 -0.04 2.02 1.85 1lwyA1 GLN 62 HG2 -0.02 0.07 -0.05 -0.04 2.40 2.37 1lwyA1 GLN 62 HG3 0.07 0.11 -0.27 -0.04 2.39 2.26 1lwyA1 GLN 62 HE21 -0.02 -0.10 -0.05 -0.04 6.97 6.76 1lwyA1 GLN 62 HE22 0.16 0.07 -0.05 -0.04 7.69 7.84 1lwyA1 VAL 63 H -0.11 0.29 0.20 -0.55 8.24 8.07 1lwyA1 VAL 63 HA -0.09 0.22 0.83 -0.75 4.13 4.32 1lwyA1 VAL 63 HB -0.25 0.02 0.15 -0.04 2.12 2.00 1lwyA1 VAL 63 HG13 -0.82 0.01 -0.11 -0.04 0.97 0.00 1lwyA1 VAL 63 HG23 -0.26 -0.01 -0.05 -0.04 0.95 0.59 1lwyA1 TRP 64 H 0.21 0.69 0.47 -0.55 7.97 8.80 1lwyA1 TRP 64 HA 0.14 0.27 1.10 -0.75 4.62 5.38 1lwyA1 TRP 64 HB2 0.37 -0.05 -0.01 -0.04 3.23 3.49 1lwyA1 TRP 64 HB3 0.25 0.03 0.05 -0.04 3.23 3.52 1lwyA1 TRP 64 HD1 0.03 0.04 -0.19 -0.04 7.22 7.06 1lwyA1 TRP 64 HE1 0.02 0.18 -0.07 -0.04 10.20 10.29 1lwyA1 TRP 64 HE3 0.05 0.06 -0.10 -0.04 7.59 7.56 1lwyA1 TRP 64 HZ2 0.02 -0.02 -0.09 -0.04 7.44 7.31 1lwyA1 TRP 64 HZ3 0.02 -0.01 -0.25 -0.04 7.13 6.85 1lwyA1 TRP 64 HH2 0.02 -0.15 -0.37 -0.04 7.19 6.65 1lwyA1 THR 65 H 0.38 0.56 0.36 -0.55 8.28 9.03 1lwyA1 THR 65 HA 0.57 0.29 0.88 -0.75 4.39 5.37 1lwyA1 THR 65 HB 0.18 -0.03 0.03 -0.04 4.32 4.47 1lwyA1 THR 65 HG23 0.70 0.04 -0.24 -0.04 1.22 1.68 1lwyA1 LEU 66 H 0.57 0.61 0.36 -0.55 8.37 9.36 1lwyA1 LEU 66 HA 0.51 0.37 1.12 -0.75 4.35 5.59 1lwyA1 LEU 66 HB2 0.21 -0.09 0.05 -0.04 1.64 1.78 1lwyA1 LEU 66 HB3 0.13 0.03 0.04 -0.04 1.64 1.79 1lwyA1 LEU 66 HG 0.49 -0.04 -0.32 -0.04 1.64 1.73 1lwyA1 LEU 66 HD13 -0.07 -0.01 -0.13 -0.04 0.93 0.67 1lwyA1 LEU 66 HD23 0.21 0.03 -0.08 -0.04 0.89 1.01 1lwyA1 THR 67 H 0.27 0.72 0.42 -0.55 8.28 9.14 1lwyA1 THR 67 HA 0.04 0.21 0.80 -0.75 4.39 4.69 1lwyA1 THR 67 HB -0.62 -0.02 -0.19 -0.04 4.32 3.45 1lwyA1 THR 67 HG23 -0.46 -0.03 -0.14 -0.04 1.22 0.55 1lwyA1 GLN 68 H -0.01 0.26 0.29 -0.55 8.47 8.47 1lwyA1 GLN 68 HA 0.11 0.12 1.14 -0.75 4.36 4.98 1lwyA1 GLN 68 HB2 -0.06 0.29 0.19 -0.04 2.15 2.53 1lwyA1 GLN 68 HB3 -0.06 -0.08 -0.08 -0.04 2.02 1.76 1lwyA1 GLN 68 HG2 -0.00 -0.11 0.11 -0.04 2.40 2.36 1lwyA1 GLN 68 HG3 -0.02 0.03 -0.13 -0.04 2.39 2.22 1lwyA1 GLN 68 HE21 -0.13 0.49 -0.02 -0.04 6.97 7.27 1lwyA1 GLN 68 HE22 -0.10 0.11 -0.10 -0.04 7.69 7.56 1lwyA1 THR 69 H 0.05 0.64 0.39 -0.55 8.28 8.81 1lwyA1 THR 69 HA 0.01 0.19 0.84 -0.75 4.39 4.68 1lwyA1 THR 69 HB 0.04 -0.08 0.19 -0.04 4.32 4.43 1lwyA1 THR 69 HG23 0.06 0.03 -0.07 -0.04 1.22 1.19 1lwyA1 GLU 70 H -0.00 0.15 0.18 -0.55 8.60 8.38 1lwyA1 GLU 70 HA -0.03 0.09 0.40 -0.75 4.29 4.00 1lwyA1 GLU 70 HB2 -0.02 0.04 0.18 -0.04 2.09 2.25 1lwyA1 GLU 70 HB3 -0.02 -0.03 0.14 -0.04 1.99 2.04 1lwyA1 GLU 70 HG2 -0.02 0.03 0.04 -0.04 2.34 2.34 1lwyA1 GLU 70 HG3 -0.03 -0.01 -0.08 -0.04 2.34 2.17 1lwyA1 GLU 71 H -0.02 -0.01 -0.18 -0.55 8.60 7.85 1lwyA1 GLU 71 HA -0.05 0.19 1.02 -0.75 4.29 4.70 1lwyA1 GLU 71 HB2 -0.03 -0.02 0.00 -0.04 2.09 2.01 1lwyA1 GLU 71 HB3 -0.04 0.01 0.08 -0.04 1.99 1.99 1lwyA1 GLU 71 HG2 -0.03 -0.07 -0.18 -0.04 2.34 2.03 1lwyA1 GLU 71 HG3 -0.03 0.03 -0.03 -0.04 2.34 2.27 1lwyA1 GLN 72 H -0.05 0.05 -0.12 -0.55 8.47 7.80 1lwyA1 GLN 72 HA -0.15 0.22 1.07 -0.75 4.36 4.75 1lwyA1 GLN 72 HB2 -0.21 -0.10 -0.03 -0.04 2.15 1.77 1lwyA1 GLN 72 HB3 -0.51 0.04 -0.14 -0.04 2.02 1.38 1lwyA1 GLN 72 HG2 -0.06 -0.15 -0.55 -0.04 2.40 1.60 1lwyA1 GLN 72 HG3 -0.05 0.01 -0.16 -0.04 2.39 2.15 1lwyA1 GLN 72 HE21 -0.06 -0.07 -0.01 -0.04 6.97 6.79 1lwyA1 GLN 72 HE22 -0.06 0.21 -0.10 -0.04 7.69 7.70 1lwyA1 LEU 73 H -0.20 0.55 0.25 -0.55 8.37 8.42 1lwyA1 LEU 73 HA -0.12 0.14 0.95 -0.75 4.35 4.57 1lwyA1 LEU 73 HB2 -0.20 0.04 -0.00 -0.04 1.64 1.44 1lwyA1 LEU 73 HB3 -0.15 0.05 0.18 -0.04 1.64 1.69 1lwyA1 LEU 73 HG -0.08 -0.02 -0.27 -0.04 1.64 1.23 1lwyA1 LEU 73 HD13 -0.16 0.03 -0.09 -0.04 0.93 0.67 1lwyA1 LEU 73 HD23 -0.37 -0.01 -0.12 -0.04 0.89 0.36 1lwyA1 HIS 74 H 0.08 0.69 0.37 -0.55 8.41 9.00 1lwyA1 HIS 74 HA 0.19 0.17 0.77 -0.75 4.63 5.01 1lwyA1 HIS 74 HB2 -0.07 -0.03 0.07 -0.04 3.26 3.20 1lwyA1 HIS 74 HB3 0.19 0.05 -0.08 -0.04 3.20 3.31 1lwyA1 HIS 74 HD2 -0.10 0.00 -0.19 -0.04 6.97 6.64 1lwyA1 HIS 74 HE1 -0.02 0.00 -0.13 -0.04 7.75 7.56 1lwyA1 CYS 75 H 0.41 0.85 0.45 -0.55 8.50 9.66 1lwyA1 CYS 75 HA 0.47 0.27 1.16 -0.75 4.58 5.73 1lwyA1 CYS 75 HB2 0.37 -0.05 0.05 -0.04 2.97 3.29 1lwyA1 CYS 75 HB3 0.49 -0.02 0.02 -0.04 2.97 3.42 1lwyA1 THR 76 H 0.15 0.49 0.38 -0.55 8.28 8.75 1lwyA1 THR 76 HA -0.42 0.11 0.82 -0.75 4.39 4.15 1lwyA1 THR 76 HB -2.40 -0.00 -0.07 -0.04 4.32 1.81 1lwyA1 THR 76 HG23 -0.87 -0.00 -0.07 -0.04 1.22 0.24 1lwyA1 VAL 77 H -0.62 0.27 0.18 -0.55 8.24 7.52 1lwyA1 VAL 77 HA -0.90 0.29 1.14 -0.75 4.13 3.90 1lwyA1 VAL 77 HB -2.58 -0.04 -0.15 -0.04 2.12 -0.70 1lwyA1 VAL 77 HG13 -0.54 -0.02 -0.06 -0.04 0.97 0.31 1lwyA1 VAL 77 HG23 -1.09 0.01 -0.16 -0.04 0.95 -0.32 1lwyA1 TYR 78 H -0.27 0.68 0.25 -0.55 8.29 8.40 1lwyA1 TYR 78 HA -0.25 0.17 0.90 -0.75 4.56 4.62 1lwyA1 TYR 78 HB2 -0.25 -0.10 0.16 -0.04 3.06 2.83 1lwyA1 TYR 78 HB3 -0.19 0.06 0.02 -0.04 2.98 2.83 1lwyA1 TYR 78 HD2 -0.23 0.17 -0.16 -0.04 7.15 6.89 1lwyA1 TYR 78 HE2 -0.09 0.04 -0.22 -0.04 6.85 6.53 1lwyA1 ARG 79 H -0.14 0.21 -0.02 -0.55 8.46 7.96 1lwyA1 ARG 79 HA -0.12 0.10 0.28 -0.75 4.34 3.84 1lwyA1 ARG 79 HB2 -0.08 0.10 0.12 -0.04 1.90 2.00 1lwyA1 ARG 79 HB3 -0.08 0.01 0.09 -0.04 1.80 1.79 1lwyA1 ARG 79 HG2 -0.16 0.03 -0.05 -0.04 1.67 1.46 1lwyA1 ARG 79 HG3 -0.10 0.03 -0.05 -0.04 1.67 1.51 1lwyA1 ARG 79 HD2 -0.12 0.01 -0.06 -0.04 3.22 3.02 1lwyA1 ARG 79 HD3 -0.24 -0.05 -0.25 -0.04 3.22 2.64 1lwyA1 SER 83 HA -0.03 -0.12 0.26 -0.75 4.49 3.85 1lwyA1 SER 83 HB2 -0.05 0.02 0.13 -0.04 3.95 4.01 1lwyA1 SER 83 HB3 -0.05 0.01 -0.01 -0.04 3.93 3.84 1lwyA1 GLN 84 H -0.03 0.03 0.07 -0.55 8.47 7.99 1lwyA1 GLN 84 HA -0.03 0.01 0.43 -0.75 4.36 4.02 1lwyA1 GLN 84 HB2 -0.03 -0.04 0.09 -0.04 2.15 2.12 1lwyA1 GLN 84 HB3 -0.03 0.08 0.02 -0.04 2.02 2.05 1lwyA1 GLN 84 HG2 -0.02 -0.03 0.08 -0.04 2.40 2.40 1lwyA1 GLN 84 HG3 -0.02 -0.02 0.04 -0.04 2.39 2.35 1lwyA1 GLN 84 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.90 1lwyA1 GLN 84 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.62 1lwyA1 ALA 85 H -0.05 0.05 0.19 -0.55 8.40 8.05 1lwyA1 ALA 85 HA -0.11 0.04 0.41 -0.75 4.34 3.93 1lwyA1 ALA 85 HB3 -0.08 0.01 0.12 -0.04 1.41 1.41 1lwyA1 SER 86 H -0.14 0.26 0.24 -0.55 8.46 8.27 1lwyA1 SER 86 HA -0.07 0.10 0.55 -0.75 4.49 4.32 1lwyA1 SER 86 HB2 -0.04 -0.13 0.15 -0.04 3.95 3.89 1lwyA1 SER 86 HB3 -0.05 0.11 -0.21 -0.04 3.93 3.73 1lwyA1 ARG 87 H -0.04 0.08 0.13 -0.55 8.46 8.07 1lwyA1 ARG 87 HA -0.10 0.14 0.56 -0.75 4.34 4.19 1lwyA1 ARG 87 HB2 -0.00 -0.09 0.12 -0.04 1.90 1.88 1lwyA1 ARG 87 HB3 0.02 0.10 -0.01 -0.04 1.80 1.87 1lwyA1 ARG 87 HG2 0.01 0.17 0.16 -0.04 1.67 1.97 1lwyA1 ARG 87 HG3 0.05 -0.02 0.01 -0.04 1.67 1.66 1lwyA1 ARG 87 HD2 0.07 -0.35 -0.12 -0.04 3.22 2.78 1lwyA1 ARG 87 HD3 0.04 -0.04 -0.28 -0.04 3.22 2.90 1lwyA1 PRO 88 HA -0.09 0.01 0.45 -0.51 4.44 4.30 1lwyA1 PRO 88 HB2 0.21 0.01 -0.05 -0.04 2.28 2.42 1lwyA1 PRO 88 HB3 0.23 -0.02 -0.04 -0.04 2.02 2.15 1lwyA1 PRO 88 HG2 0.18 0.14 -0.17 -0.04 2.03 2.14 1lwyA1 PRO 88 HG3 -0.23 -0.07 0.00 -0.04 2.03 1.69 1lwyA1 PRO 88 HD2 0.05 0.06 0.16 -0.04 3.68 3.91 1lwyA1 PRO 88 HD3 -0.11 0.18 0.19 -0.04 3.65 3.87 1lwyA1 THR 89 H 0.03 0.05 0.18 -0.55 8.28 7.99 1lwyA1 THR 89 HA 0.03 0.25 0.55 -0.75 4.39 4.47 1lwyA1 THR 89 HB 0.03 0.04 0.17 -0.04 4.32 4.52 1lwyA1 THR 89 HG23 0.00 0.05 0.06 -0.04 1.22 1.29 1lwyA1 PRO 90 HA 0.06 0.13 0.41 -0.51 4.44 4.54 1lwyA1 PRO 90 HB2 0.04 0.00 0.06 -0.04 2.28 2.34 1lwyA1 PRO 90 HB3 0.04 0.08 0.09 -0.04 2.02 2.18 1lwyA1 PRO 90 HG2 0.03 0.06 0.10 -0.04 2.03 2.18 1lwyA1 PRO 90 HG3 0.04 0.11 0.10 -0.04 2.03 2.23 1lwyA1 PRO 90 HD2 0.03 0.07 0.22 -0.04 3.68 3.97 1lwyA1 PRO 90 HD3 0.03 0.22 0.24 -0.04 3.65 4.10 1lwyA1 ASP 91 H 0.06 0.12 -0.22 -0.55 8.40 7.82 1lwyA1 ASP 91 HA 0.06 0.13 0.41 -0.75 4.63 4.47 1lwyA1 ASP 91 HB2 0.06 -0.03 0.03 -0.04 2.71 2.73 1lwyA1 ASP 91 HB3 0.06 0.06 -0.02 -0.04 2.70 2.76 1lwyA1 GLU 92 H 0.12 0.10 -0.27 -0.55 8.60 8.00 1lwyA1 GLU 92 HA 0.23 0.12 0.46 -0.75 4.29 4.35 1lwyA1 GLU 92 HB2 0.26 0.05 0.10 -0.04 2.09 2.46 1lwyA1 GLU 92 HB3 0.53 0.07 -0.01 -0.04 1.99 2.54 1lwyA1 GLU 92 HG2 0.13 0.08 -0.00 -0.04 2.34 2.51 1lwyA1 GLU 92 HG3 0.09 -0.10 0.05 -0.04 2.34 2.33 1lwyA1 LEU 93 H 0.18 0.61 -0.16 -0.55 8.37 8.45 1lwyA1 LEU 93 HA 0.09 0.04 0.34 -0.75 4.35 4.07 1lwyA1 LEU 93 HB2 0.09 0.10 0.07 -0.04 1.64 1.86 1lwyA1 LEU 93 HB3 0.07 -0.01 -0.05 -0.04 1.64 1.60 1lwyA1 LEU 93 HG 0.19 0.05 -0.19 -0.04 1.64 1.65 1lwyA1 LEU 93 HD13 0.09 0.00 -0.12 -0.04 0.93 0.86 1lwyA1 LEU 93 HD23 0.20 -0.00 -0.11 -0.04 0.89 0.94 1lwyA1 GLU 94 H 0.08 0.32 -0.58 -0.55 8.60 7.87 1lwyA1 GLU 94 HA 0.03 -0.00 0.39 -0.75 4.29 3.96 1lwyA1 GLU 94 HB2 0.05 0.13 0.17 -0.04 2.09 2.41 1lwyA1 GLU 94 HB3 0.05 0.06 -0.02 -0.04 1.99 2.04 1lwyA1 GLU 94 HG2 0.03 -0.02 0.01 -0.04 2.34 2.32 1lwyA1 GLU 94 HG3 0.03 -0.04 0.05 -0.04 2.34 2.34 1lwyA1 ALA 95 H 0.06 0.40 -0.53 -0.55 8.40 7.79 1lwyA1 ALA 95 HA 0.03 0.03 0.47 -0.75 4.34 4.12 1lwyA1 ALA 95 HB3 0.06 0.04 0.09 -0.04 1.41 1.56 1lwyA1 VAL 96 H -0.14 0.32 -0.21 -0.55 8.24 7.66 1lwyA1 VAL 96 HA -0.14 0.02 0.37 -0.75 4.13 3.62 1lwyA1 VAL 96 HB -0.12 0.21 0.15 -0.04 2.12 2.32 1lwyA1 VAL 96 HG13 0.06 -0.01 -0.17 -0.04 0.97 0.82 1lwyA1 VAL 96 HG23 -0.90 0.01 -0.04 -0.04 0.95 -0.01 1lwyA1 ARG 97 H 0.01 0.53 -0.08 -0.55 8.46 8.37 1lwyA1 ARG 97 HA 0.08 0.04 0.28 -0.75 4.34 3.98 1lwyA1 ARG 97 HB2 0.03 0.08 0.09 -0.04 1.90 2.06 1lwyA1 ARG 97 HB3 0.03 -0.07 -0.01 -0.04 1.80 1.71 1lwyA1 ARG 97 HG2 0.01 -0.00 -0.02 -0.04 1.67 1.62 1lwyA1 ARG 97 HG3 0.02 0.22 -0.01 -0.04 1.67 1.85 1lwyA1 ARG 97 HD2 0.01 -0.00 -0.05 -0.04 3.22 3.14 1lwyA1 ARG 97 HD3 0.02 -0.03 -0.04 -0.04 3.22 3.13 1lwyA1 LYS 98 H 0.05 0.46 -0.35 -0.55 8.42 8.03 1lwyA1 LYS 98 HA 0.06 -0.03 0.43 -0.75 4.32 4.02 1lwyA1 TYR 99 H 0.11 0.48 -0.14 -0.55 8.29 8.19 1lwyA1 TYR 99 HA -0.12 0.12 0.51 -0.75 4.56 4.32 1lwyA1 TYR 99 HB2 -0.15 0.04 0.15 -0.04 3.06 3.06 1lwyA1 TYR 99 HB3 -0.30 0.10 0.15 -0.04 2.98 2.88 1lwyA1 TYR 99 HD2 -0.65 0.10 -0.01 -0.04 7.15 6.55 1lwyA1 TYR 99 HE2 -0.28 -0.06 -0.07 -0.04 6.85 6.40 1lwyA1 PHE 100 H 0.15 0.49 -0.21 -0.55 8.34 8.21 1lwyA1 PHE 100 HA -0.25 0.11 0.64 -0.75 4.62 4.37 1lwyA1 PHE 100 HB2 -0.07 0.04 -0.02 -0.04 3.15 3.06 1lwyA1 PHE 100 HB3 -0.10 -0.00 0.02 -0.04 3.06 2.93 1lwyA1 PHE 100 HD2 -0.15 0.12 -0.10 -0.04 7.28 7.11 1lwyA1 PHE 100 HE2 -0.28 -0.04 -0.11 -0.04 7.38 6.91 1lwyA1 PHE 100 HZ -0.52 -0.04 -0.12 -0.04 7.32 6.60 1lwyA1 GLN 101 H 0.05 0.29 -0.59 -0.55 8.47 7.67 1lwyA1 GLN 101 HA 0.10 -0.04 0.38 -0.75 4.36 4.05 1lwyA1 GLN 101 HB2 0.29 0.20 -0.07 -0.04 2.15 2.52 1lwyA1 GLN 101 HB3 0.30 -0.17 0.20 -0.04 2.02 2.31 1lwyA1 GLN 101 HG2 0.10 -0.02 0.07 -0.04 2.40 2.51 1lwyA1 GLN 101 HG3 -0.01 0.07 -0.15 -0.04 2.39 2.27 1lwyA1 GLN 101 HE21 -0.03 -0.08 -0.23 -0.04 6.97 6.58 1lwyA1 GLN 101 HE22 -0.21 0.48 -0.44 -0.04 7.69 7.48 1lwyA1 LEU 102 H 0.09 0.51 -0.06 -0.55 8.37 8.36 1lwyA1 LEU 102 HA 0.06 0.22 0.32 -0.75 4.35 4.19 1lwyA1 LEU 102 HB2 0.03 -0.07 0.02 -0.04 1.64 1.58 1lwyA1 LEU 102 HB3 -0.00 -0.01 0.07 -0.04 1.64 1.66 1lwyA1 LEU 102 HG 0.09 0.03 -0.03 -0.04 1.64 1.68 1lwyA1 LEU 102 HD13 -0.05 -0.01 -0.06 -0.04 0.93 0.77 1lwyA1 LEU 102 HD23 -0.03 0.04 -0.12 -0.04 0.89 0.74 1lwyA1 ASP 103 H 0.05 0.07 -0.46 -0.55 8.40 7.51 1lwyA1 ASP 103 HA -0.01 0.09 0.51 -0.75 4.63 4.47 1lwyA1 ASP 103 HB2 0.02 0.01 -0.02 -0.04 2.71 2.68 1lwyA1 ASP 103 HB3 -0.01 -0.02 0.01 -0.04 2.70 2.64 1lwyA1 VAL 104 H 0.05 0.50 -0.19 -0.55 8.24 8.04 1lwyA1 VAL 104 HA -0.13 0.01 0.65 -0.75 4.13 3.91 1lwyA1 VAL 104 HB 0.11 0.23 0.19 -0.04 2.12 2.61 1lwyA1 VAL 104 HG13 -0.55 -0.03 -0.16 -0.04 0.97 0.19 1lwyA1 VAL 104 HG23 -0.03 -0.02 0.01 -0.04 0.95 0.87 1lwyA1 THR 105 H -0.16 0.15 0.12 -0.55 8.28 7.84 1lwyA1 THR 105 HA -0.08 0.17 0.59 -0.75 4.39 4.32 1lwyA1 THR 105 HB -0.16 -0.04 0.21 -0.04 4.32 4.29 1lwyA1 THR 105 HG23 -0.11 -0.07 -0.06 -0.04 1.22 0.94 1lwyA1 LEU 106 H -0.05 0.36 0.23 -0.55 8.37 8.35 1lwyA1 LEU 106 HA -0.03 0.06 0.38 -0.75 4.35 4.01 1lwyA1 LEU 106 HB2 0.02 0.21 0.17 -0.04 1.64 2.00 1lwyA1 LEU 106 HB3 -0.14 0.02 0.15 -0.04 1.64 1.63 1lwyA1 LEU 106 HG -0.32 -0.08 -0.05 -0.04 1.64 1.15 1lwyA1 LEU 106 HD13 0.46 0.03 0.00 -0.04 0.93 1.38 1lwyA1 LEU 106 HD23 0.02 0.05 -0.31 -0.04 0.89 0.61 1lwyA1 ALA 107 H -0.12 0.13 -0.13 -0.55 8.40 7.73 1lwyA1 ALA 107 HA -0.11 0.10 0.36 -0.75 4.34 3.94 1lwyA1 ALA 107 HB3 -0.09 0.02 0.01 -0.04 1.41 1.31 1lwyA1 GLN 108 H -0.15 0.23 -0.44 -0.55 8.47 7.55 1lwyA1 GLN 108 HA -0.13 0.08 0.52 -0.75 4.36 4.08 1lwyA1 GLN 108 HB2 -0.23 0.18 0.14 -0.04 2.15 2.19 1lwyA1 GLN 108 HB3 -0.22 0.00 0.03 -0.04 2.02 1.79 1lwyA1 GLN 108 HG2 -0.14 -0.09 -0.02 -0.04 2.40 2.11 1lwyA1 GLN 108 HG3 -0.15 0.02 0.04 -0.04 2.39 2.26 1lwyA1 GLN 108 HE21 -0.13 0.01 -0.01 -0.04 6.97 6.79 1lwyA1 GLN 108 HE22 -0.12 -0.01 -0.02 -0.04 7.69 7.50 1lwyA1 LEU 109 H -0.33 0.34 -0.06 -0.55 8.37 7.77 1lwyA1 LEU 109 HA -0.83 0.04 0.48 -0.75 4.35 3.28 1lwyA1 LEU 109 HB2 -0.60 0.11 0.15 -0.04 1.64 1.26 1lwyA1 LEU 109 HB3 -2.29 -0.01 -0.01 -0.04 1.64 -0.71 1lwyA1 LEU 109 HG -0.59 0.05 0.01 -0.04 1.64 1.07 1lwyA1 LEU 109 HD13 -0.45 0.00 -0.05 -0.04 0.93 0.39 1lwyA1 LEU 109 HD23 -0.94 -0.01 -0.02 -0.04 0.89 -0.11 1lwyA1 TYR 110 H 0.00 0.69 -0.02 -0.55 8.29 8.41 1lwyA1 TYR 110 HA 0.20 0.02 0.34 -0.75 4.56 4.37 1lwyA1 TYR 110 HB2 0.02 0.05 0.10 -0.04 3.06 3.18 1lwyA1 TYR 110 HB3 0.15 -0.00 -0.09 -0.04 2.98 3.00 1lwyA1 TYR 110 HD2 0.16 -0.01 -0.04 -0.04 7.15 7.23 1lwyA1 TYR 110 HE2 0.25 0.19 -0.04 -0.04 6.85 7.21 1lwyA1 HIS 111 H 0.09 0.39 -0.35 -0.55 8.41 8.00 1lwyA1 HIS 111 HA 0.05 0.01 0.35 -0.75 4.63 4.28 1lwyA1 HIS 111 HB2 -0.02 0.05 0.14 -0.04 3.26 3.39 1lwyA1 HIS 111 HB3 -0.08 0.12 0.17 -0.04 3.20 3.37 1lwyA1 HIS 111 HD2 -0.02 0.01 -0.15 -0.04 6.97 6.77 1lwyA1 HIS 111 HE1 0.00 -0.02 -0.03 -0.04 7.75 7.66 1lwyA1 HIS 112 H -0.04 0.46 -0.14 -0.55 8.41 8.15 1lwyA1 HIS 112 HA -0.11 -0.00 0.40 -0.75 4.63 4.16 1lwyA1 HIS 112 HB2 -0.18 -0.03 0.14 -0.04 3.26 3.15 1lwyA1 HIS 112 HB3 -0.52 0.10 0.22 -0.04 3.20 2.95 1lwyA1 HIS 112 HD2 -0.11 0.00 -0.03 -0.04 6.97 6.80 1lwyA1 HIS 112 HE1 0.02 -0.02 -0.02 -0.04 7.75 7.68 1lwyA1 TRP 113 H -0.43 0.66 -0.02 -0.55 7.97 7.63 1lwyA1 TRP 113 HA -0.39 0.09 0.43 -0.75 4.62 4.00 1lwyA1 TRP 113 HB2 -1.16 0.04 0.08 -0.04 3.23 2.14 1lwyA1 TRP 113 HB3 -1.38 -0.07 -0.00 -0.04 3.23 1.74 1lwyA1 TRP 113 HD1 -0.07 0.14 0.04 -0.04 7.22 7.29 1lwyA1 TRP 113 HE1 0.03 -0.09 -0.17 -0.04 10.20 9.93 1lwyA1 TRP 113 HE3 -0.82 0.01 -0.12 -0.04 7.59 6.62 1lwyA1 TRP 113 HZ2 0.04 0.02 -0.02 -0.04 7.44 7.45 1lwyA1 TRP 113 HZ3 0.04 0.07 -0.12 -0.04 7.13 7.08 1lwyA1 TRP 113 HH2 0.26 0.02 -0.17 -0.04 7.19 7.27 1lwyA1 GLY 114 H 0.04 0.71 -0.14 -0.55 8.43 8.49 1lwyA1 GLY 114 HA2 0.26 -0.03 0.43 -0.51 4.01 4.15 1lwyA1 GLY 114 HA3 0.15 0.05 0.29 -0.51 4.01 3.99 1lwyA1 SER 115 H -0.15 0.41 -0.44 -0.55 8.46 7.74 1lwyA1 SER 115 HA -0.08 -0.01 0.44 -0.75 4.49 4.09 1lwyA1 SER 115 HB2 -0.17 0.17 0.16 -0.04 3.95 4.06 1lwyA1 SER 115 HB3 -0.10 -0.11 0.04 -0.04 3.93 3.72 1lwyA1 VAL 116 H -0.09 0.40 -0.13 -0.55 8.24 7.88 1lwyA1 VAL 116 HA -0.00 0.11 0.88 -0.75 4.13 4.37 1lwyA1 VAL 116 HB -0.01 -0.02 0.19 -0.04 2.12 2.24 1lwyA1 VAL 116 HG13 -0.11 -0.01 -0.01 -0.04 0.97 0.79 1lwyA1 VAL 116 HG23 -0.03 0.04 0.07 -0.04 0.95 0.99 1lwyA1 ASP 117 H 0.10 0.34 -0.29 -0.55 8.40 8.01 1lwyA1 ASP 117 HA 0.19 0.10 0.87 -0.75 4.63 5.04 1lwyA1 ASP 117 HB2 0.32 0.15 -0.15 -0.04 2.71 2.99 1lwyA1 ASP 117 HB3 0.42 0.11 0.13 -0.04 2.70 3.32 1lwyA1 SER 118 H 0.13 0.22 0.06 -0.55 8.46 8.33 1lwyA1 SER 118 HA 0.10 0.16 0.41 -0.75 4.49 4.40 1lwyA1 SER 118 HB2 0.07 0.07 0.10 -0.04 3.95 4.14 1lwyA1 SER 118 HB3 0.09 -0.00 0.13 -0.04 3.93 4.11 1lwyA1 HIS 119 H 0.23 0.12 -0.15 -0.55 8.41 8.06 1lwyA1 HIS 119 HA 0.01 0.09 0.45 -0.75 4.63 4.43 1lwyA1 HIS 119 HB2 -0.16 0.09 0.11 -0.04 3.26 3.26 1lwyA1 HIS 119 HB3 -0.04 -0.03 0.04 -0.04 3.20 3.12 1lwyA1 HIS 119 HD2 -0.08 0.01 0.04 -0.04 6.97 6.89 1lwyA1 HIS 119 HE1 0.02 -0.01 -0.09 -0.04 7.75 7.63 1lwyA1 PHE 120 H 0.40 0.14 -0.26 -0.55 8.34 8.07 1lwyA1 PHE 120 HA -0.07 0.02 0.33 -0.75 4.62 4.15 1lwyA1 PHE 120 HB2 0.30 -0.03 0.02 -0.04 3.15 3.40 1lwyA1 PHE 120 HB3 0.13 0.25 -0.00 -0.04 3.06 3.39 1lwyA1 PHE 120 HD2 -0.24 0.02 -0.24 -0.04 7.28 6.78 1lwyA1 PHE 120 HE2 -0.61 0.06 0.01 -0.04 7.38 6.79 1lwyA1 PHE 120 HZ -0.57 0.03 -0.02 -0.04 7.32 6.73 1lwyA1 GLN 121 H 0.23 0.53 -0.09 -0.55 8.47 8.59 1lwyA1 GLN 121 HA 0.16 -0.02 0.36 -0.75 4.36 4.10 1lwyA1 GLN 121 HB2 0.12 0.11 0.18 -0.04 2.15 2.52 1lwyA1 GLN 121 HB3 0.07 0.12 0.15 -0.04 2.02 2.32 1lwyA1 GLN 121 HG2 0.04 -0.01 -0.23 -0.04 2.40 2.16 1lwyA1 GLN 121 HG3 0.08 -0.07 0.00 -0.04 2.39 2.37 1lwyA1 GLN 121 HE21 0.02 -0.02 -0.07 -0.04 6.97 6.86 1lwyA1 GLN 121 HE22 0.05 -0.04 -0.05 -0.04 7.69 7.61 1lwyA1 GLU 122 H -0.04 0.43 -0.28 -0.55 8.60 8.16 1lwyA1 GLU 122 HA -0.03 -0.01 0.39 -0.75 4.29 3.89 1lwyA1 GLU 122 HB2 -0.03 0.01 0.14 -0.04 2.09 2.17 1lwyA1 GLU 122 HB3 -0.16 0.17 0.19 -0.04 1.99 2.14 1lwyA1 GLU 122 HG2 -0.05 0.01 -0.19 -0.04 2.34 2.07 1lwyA1 GLU 122 HG3 -0.01 -0.05 0.04 -0.04 2.34 2.27 1lwyA1 VAL 123 H -0.32 0.46 -0.12 -0.55 8.24 7.70 1lwyA1 VAL 123 HA -0.06 0.05 0.48 -0.75 4.13 3.84 1lwyA1 VAL 123 HB -0.49 0.04 0.13 -0.04 2.12 1.75 1lwyA1 VAL 123 HG13 -0.22 -0.01 -0.15 -0.04 0.97 0.55 1lwyA1 VAL 123 HG23 -0.39 0.02 -0.01 -0.04 0.95 0.53 1lwyA1 ALA 124 H -0.45 0.89 0.05 -0.55 8.40 8.34 1lwyA1 ALA 124 HA -0.14 0.04 0.24 -0.75 4.34 3.73 1lwyA1 ALA 124 HB3 -0.28 -0.01 -0.00 -0.04 1.41 1.08 1lwyA1 GLN 125 H -0.01 0.45 -0.45 -0.55 8.47 7.92 1lwyA1 GLN 125 HA 0.06 -0.05 0.31 -0.75 4.36 3.92 1lwyA1 GLN 125 HB2 0.02 -0.01 0.08 -0.04 2.15 2.21 1lwyA1 GLN 125 HB3 -0.00 0.25 0.07 -0.04 2.02 2.30 1lwyA1 GLN 125 HG2 -0.01 -0.03 -0.12 -0.04 2.40 2.20 1lwyA1 GLN 125 HG3 0.01 -0.08 0.00 -0.04 2.39 2.28 1lwyA1 GLN 125 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.85 1lwyA1 GLN 125 HE22 -0.01 -0.06 -0.04 -0.04 7.69 7.53 1lwyA1 LYS 126 H 0.03 0.51 -0.28 -0.55 8.42 8.12 1lwyA1 LYS 126 HA -0.15 0.08 0.78 -0.75 4.32 4.28 1lwyA1 LYS 126 HB2 -0.05 0.11 0.07 -0.04 1.87 1.96 1lwyA1 LYS 126 HB3 -0.38 -0.07 0.11 -0.04 1.79 1.41 1lwyA1 LYS 126 HG2 -0.07 -0.06 -0.03 -0.04 1.46 1.26 1lwyA1 LYS 126 HG3 -0.02 0.01 -0.04 -0.04 1.46 1.36 1lwyA1 LYS 126 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 1lwyA1 LYS 126 HD3 0.06 0.05 0.03 -0.04 1.68 1.79 1lwyA1 LYS 126 HE2 -0.06 0.03 0.02 -0.04 2.99 2.94 1lwyA1 LYS 126 HE3 -0.04 -0.05 0.01 -0.04 2.99 2.86 1lwyA1 PHE 127 H 0.16 0.33 -0.22 -0.55 8.34 8.05 1lwyA1 PHE 127 HA 0.01 0.17 0.94 -0.75 4.62 4.99 1lwyA1 PHE 127 HB2 -0.06 -0.02 0.07 -0.04 3.15 3.09 1lwyA1 PHE 127 HB3 -0.01 -0.02 0.09 -0.04 3.06 3.08 1lwyA1 PHE 127 HD2 -0.05 0.07 -0.08 -0.04 7.28 7.18 1lwyA1 PHE 127 HE2 -0.03 -0.03 -0.01 -0.04 7.38 7.27 1lwyA1 PHE 127 HZ -0.02 0.04 0.04 -0.04 7.32 7.34 1lwyA1 GLN 128 H 0.01 0.13 -0.20 -0.55 8.47 7.87 1lwyA1 GLN 128 HA 0.10 0.08 0.58 -0.75 4.36 4.36 1lwyA1 GLN 128 HB2 -0.11 -0.00 -0.04 -0.04 2.15 1.96 1lwyA1 GLN 128 HB3 -0.08 0.00 0.05 -0.04 2.02 1.96 1lwyA1 GLN 128 HG2 -0.04 -0.07 -0.05 -0.04 2.40 2.20 1lwyA1 GLN 128 HG3 -0.01 0.17 -0.10 -0.04 2.39 2.40 1lwyA1 GLN 128 HE21 -0.06 -0.05 -0.13 -0.04 6.97 6.69 1lwyA1 GLN 128 HE22 -0.06 -0.04 -0.28 -0.04 7.69 7.27 1lwyA1 GLY 129 H -0.29 0.19 0.02 -0.55 8.43 7.81 1lwyA1 GLY 129 HA2 -0.09 0.04 -0.31 -0.51 4.01 3.14 1lwyA1 GLY 129 HA3 -0.06 0.10 0.09 -0.51 4.01 3.63 1lwyA1 VAL 130 H 0.23 0.16 -0.31 -0.55 8.24 7.78 1lwyA1 VAL 130 HA 0.03 0.10 0.70 -0.75 4.13 4.22 1lwyA1 VAL 130 HB 0.22 -0.05 0.07 -0.04 2.12 2.32 1lwyA1 VAL 130 HG13 0.00 0.04 -0.27 -0.04 0.97 0.70 1lwyA1 VAL 130 HG23 0.13 0.03 -0.20 -0.04 0.95 0.87 1lwyA1 ARG 131 H -0.01 0.19 0.07 -0.55 8.46 8.15 1lwyA1 ARG 131 HA 0.17 0.15 0.82 -0.75 4.34 4.72 1lwyA1 ARG 131 HB2 0.15 0.04 0.08 -0.04 1.90 2.13 1lwyA1 ARG 131 HB3 0.18 -0.01 -0.10 -0.04 1.80 1.83 1lwyA1 ARG 131 HG2 0.01 -0.03 -0.03 -0.04 1.67 1.58 1lwyA1 ARG 131 HG3 -0.02 -0.07 -0.24 -0.04 1.67 1.30 1lwyA1 ARG 131 HD2 0.09 -0.18 -0.04 -0.04 3.22 3.05 1lwyA1 ARG 131 HD3 0.12 0.41 -0.00 -0.04 3.22 3.71 1lwyA1 LEU 132 H -1.19 0.14 0.10 -0.55 8.37 6.87 1lwyA1 LEU 132 HA -0.55 0.11 0.85 -0.75 4.35 4.01 1lwyA1 LEU 132 HB2 -2.87 -0.08 0.09 -0.04 1.64 -1.26 1lwyA1 LEU 132 HB3 -0.92 0.18 -0.11 -0.04 1.64 0.75 1lwyA1 LEU 132 HG -1.10 -0.00 -0.12 -0.04 1.64 0.38 1lwyA1 LEU 132 HD13 -0.43 0.02 -0.04 -0.04 0.93 0.43 1lwyA1 LEU 132 HD23 -0.66 0.00 -0.17 -0.04 0.89 0.01 1lwyA1 LEU 133 H -0.42 0.05 0.13 -0.55 8.37 7.59 1lwyA1 LEU 133 HA -0.59 0.27 0.64 -0.75 4.35 3.91 1lwyA1 LEU 133 HB2 -0.42 -0.07 -0.01 -0.04 1.64 1.11 1lwyA1 LEU 133 HB3 -1.08 0.02 -0.04 -0.04 1.64 0.51 1lwyA1 LEU 133 HG -0.39 0.02 -0.01 -0.04 1.64 1.21 1lwyA1 LEU 133 HD13 -0.27 -0.03 -0.10 -0.04 0.93 0.49 1lwyA1 LEU 133 HD23 -0.88 0.00 -0.15 -0.04 0.89 -0.17 1lwyA1 ARG 134 H -0.43 0.72 0.32 -0.55 8.46 8.51 1lwyA1 ARG 134 HA -0.11 0.16 0.77 -0.75 4.34 4.41 1lwyA1 GLN 135 H -0.08 0.83 0.26 -0.55 8.47 8.93 1lwyA1 GLN 135 HA 0.13 0.09 0.85 -0.75 4.36 4.67 1lwyA1 GLN 135 HB2 0.01 0.08 -0.12 -0.04 2.15 2.08 1lwyA1 GLN 135 HB3 0.07 -0.16 0.04 -0.04 2.02 1.92 1lwyA1 GLN 135 HG2 0.02 -0.06 -0.20 -0.04 2.40 2.11 1lwyA1 GLN 135 HG3 -0.11 0.21 -0.21 -0.04 2.39 2.23 1lwyA1 GLN 135 HE21 0.16 0.45 -0.24 -0.04 6.97 7.30 1lwyA1 GLN 135 HE22 -0.06 0.04 -0.12 -0.04 7.69 7.52 1lwyA1 ASP 136 H 0.07 0.05 0.17 -0.55 8.40 8.14 1lwyA1 ASP 136 HA 0.03 0.21 0.54 -0.75 4.63 4.66 1lwyA1 ASP 136 HB2 0.04 0.07 0.16 -0.04 2.71 2.94 1lwyA1 ASP 136 HB3 -0.00 -0.09 0.17 -0.04 2.70 2.74 1lwyA1 PRO 137 HA -0.02 0.13 0.33 -0.51 4.44 4.37 1lwyA1 PRO 137 HB2 0.01 -0.10 0.03 -0.04 2.28 2.19 1lwyA1 PRO 137 HB3 -0.04 0.08 -0.05 -0.04 2.02 1.97 1lwyA1 PRO 137 HG2 -0.01 0.00 0.07 -0.04 2.03 2.05 1lwyA1 PRO 137 HG3 -0.02 0.32 0.08 -0.04 2.03 2.37 1lwyA1 PRO 137 HD2 0.02 -0.01 0.23 -0.04 3.68 3.87 1lwyA1 PRO 137 HD3 0.01 0.29 0.32 -0.04 3.65 4.24 1lwyA1 ILE 138 H 0.04 0.12 -0.12 -0.55 8.25 7.74 1lwyA1 ILE 138 HA 0.16 0.11 0.40 -0.75 4.18 4.09 1lwyA1 ILE 138 HB 0.11 -0.04 0.07 -0.04 1.89 1.99 1lwyA1 ILE 138 HG12 0.11 -0.02 0.05 -0.04 1.49 1.59 1lwyA1 ILE 138 HG13 0.16 -0.02 0.04 -0.04 1.21 1.34 1lwyA1 ILE 138 HG23 0.37 0.03 -0.18 -0.04 0.93 1.11 1lwyA1 ILE 138 HD13 0.24 0.01 -0.03 -0.04 0.88 1.06 1lwyA1 GLU 139 H -0.19 0.06 -0.17 -0.55 8.60 7.76 1lwyA1 GLU 139 HA -2.17 0.09 0.33 -0.75 4.29 1.79 1lwyA1 GLU 139 HB2 -0.56 -0.02 0.10 -0.04 2.09 1.56 1lwyA1 GLU 139 HB3 -0.24 0.02 0.10 -0.04 1.99 1.83 1lwyA1 GLU 139 HG2 -0.19 0.03 -0.21 -0.04 2.34 1.92 1lwyA1 GLU 139 HG3 -0.84 0.03 0.02 -0.04 2.34 1.50 1lwyA1 CYS 140 H -0.08 0.52 -0.25 -0.55 8.50 8.14 1lwyA1 CYS 140 HA 0.17 0.03 0.31 -0.75 4.58 4.34 1lwyA1 CYS 140 HB2 0.04 0.05 -0.10 -0.04 2.97 2.92 1lwyA1 CYS 140 HB3 0.02 0.06 -0.03 -0.04 2.97 2.97 1lwyA1 LEU 141 H -0.02 0.60 -0.19 -0.55 8.37 8.21 1lwyA1 LEU 141 HA -0.03 -0.01 0.28 -0.75 4.35 3.84 1lwyA1 LEU 141 HB2 -0.11 -0.01 0.06 -0.04 1.64 1.53 1lwyA1 LEU 141 HB3 -0.13 0.06 0.18 -0.04 1.64 1.71 1lwyA1 LEU 141 HG -0.99 0.02 -0.44 -0.04 1.64 0.18 1lwyA1 LEU 141 HD13 -0.19 -0.01 -0.08 -0.04 0.93 0.62 1lwyA1 LEU 141 HD23 -0.24 -0.02 -0.09 -0.04 0.89 0.49 1lwyA1 PHE 142 H 0.14 0.58 -0.13 -0.55 8.34 8.38 1lwyA1 PHE 142 HA 0.11 0.07 0.55 -0.75 4.62 4.61 1lwyA1 PHE 142 HB2 0.40 0.08 0.04 -0.04 3.15 3.62 1lwyA1 PHE 142 HB3 0.23 -0.02 -0.02 -0.04 3.06 3.20 1lwyA1 PHE 142 HD2 0.14 0.08 -0.01 -0.04 7.28 7.45 1lwyA1 PHE 142 HE2 0.09 0.04 -0.01 -0.04 7.38 7.46 1lwyA1 PHE 142 HZ 0.08 -0.04 -0.17 -0.04 7.32 7.14 1lwyA1 SER 143 H 0.11 0.66 -0.12 -0.55 8.46 8.56 1lwyA1 SER 143 HA 0.02 0.03 0.43 -0.75 4.49 4.22 1lwyA1 SER 143 HB2 -0.02 0.09 0.10 -0.04 3.95 4.07 1lwyA1 SER 143 HB3 -0.10 -0.07 -0.04 -0.04 3.93 3.69 1lwyA1 PHE 144 H 0.18 0.61 -0.17 -0.55 8.34 8.40 1lwyA1 PHE 144 HA 0.04 0.06 0.49 -0.75 4.62 4.46 1lwyA1 PHE 144 HB2 0.01 0.18 0.05 -0.04 3.15 3.35 1lwyA1 PHE 144 HB3 0.03 -0.14 0.03 -0.04 3.06 2.93 1lwyA1 PHE 144 HD2 0.07 0.07 -0.01 -0.04 7.28 7.38 1lwyA1 PHE 144 HE2 0.06 0.03 -0.01 -0.04 7.38 7.42 1lwyA1 PHE 144 HZ -0.06 0.17 0.11 -0.04 7.32 7.50 1lwyA1 ILE 145 H 0.09 0.32 -0.44 -0.55 8.25 7.67 1lwyA1 ILE 145 HA 0.08 0.05 0.46 -0.75 4.18 4.02 1lwyA1 ILE 145 HB 0.10 0.09 0.11 -0.04 1.89 2.15 1lwyA1 ILE 145 HG12 -0.02 -0.04 -0.17 -0.04 1.49 1.21 1lwyA1 ILE 145 HG13 -0.07 0.28 0.00 -0.04 1.21 1.38 1lwyA1 ILE 145 HG23 0.20 -0.02 -0.20 -0.04 0.93 0.87 1lwyA1 ILE 145 HD13 -0.19 -0.02 -0.16 -0.04 0.88 0.47 1lwyA1 CYS 146 H 0.02 0.38 -0.43 -0.55 8.50 7.91 1lwyA1 CYS 146 HA 0.00 0.03 0.44 -0.75 4.58 4.30 1lwyA1 CYS 146 HB2 -0.15 0.22 0.09 -0.04 2.97 3.09 1lwyA1 CYS 146 HB3 -0.11 -0.08 0.07 -0.04 2.97 2.81 1lwyA1 SER 147 H -0.01 0.18 -0.66 -0.55 8.46 7.42 1lwyA1 SER 147 HA -0.07 0.08 0.46 -0.75 4.49 4.20 1lwyA1 SER 147 HB2 0.13 -0.09 -0.03 -0.04 3.95 3.93 1lwyA1 SER 147 HB3 -0.14 0.06 0.02 -0.04 3.93 3.83 1lwyA1 SER 148 H 0.11 0.29 -0.19 -0.55 8.46 8.12 1lwyA1 SER 148 HA 0.13 -0.11 0.35 -0.75 4.49 4.10 1lwyA1 SER 148 HB2 0.16 -0.11 0.03 -0.04 3.95 3.99 1lwyA1 SER 148 HB3 0.14 0.03 0.14 -0.04 3.93 4.19 1lwyA1 ASN 149 H 0.12 0.01 0.20 -0.55 8.53 8.32 1lwyA1 ASN 149 HA 0.10 -0.06 0.37 -0.75 4.76 4.41 1lwyA1 ASN 149 HB2 0.15 -0.10 -0.05 -0.04 2.88 2.84 1lwyA1 ASN 149 HB3 0.22 0.21 -0.00 -0.04 2.79 3.18 1lwyA1 ASN 149 HD21 0.12 -0.02 0.05 -0.04 7.03 7.13 1lwyA1 ASN 149 HD22 0.25 0.00 0.05 -0.04 7.74 8.00 1lwyA1 ASN 150 H 0.10 0.20 0.07 -0.55 8.53 8.35 1lwyA1 ASN 150 HA 0.05 0.03 0.63 -0.75 4.76 4.72 1lwyA1 ASN 150 HB2 0.02 0.25 -0.67 -0.04 2.88 2.44 1lwyA1 ASN 150 HB3 0.03 0.08 -0.20 -0.04 2.79 2.66 1lwyA1 ASN 150 HD21 -0.06 -0.08 -0.08 -0.04 7.03 6.77 1lwyA1 ASN 150 HD22 -0.06 0.42 0.00 -0.04 7.74 8.05 1lwyA1 ASN 151 H 0.05 0.15 0.18 -0.55 8.53 8.37 1lwyA1 ASN 151 HA 0.14 0.24 1.01 -0.75 4.76 5.39 1lwyA1 ASN 151 HB2 0.10 0.00 0.11 -0.04 2.88 3.06 1lwyA1 ASN 151 HB3 0.08 0.08 0.03 -0.04 2.79 2.93 1lwyA1 ASN 151 HD21 0.04 0.06 0.08 -0.04 7.03 7.17 1lwyA1 ASN 151 HD22 0.05 0.04 0.06 -0.04 7.74 7.85 1lwyA1 ILE 152 H 0.20 0.23 0.16 -0.55 8.25 8.28 1lwyA1 ILE 152 HA 0.33 0.09 0.29 -0.75 4.18 4.14 1lwyA1 ILE 152 HB 0.18 -0.02 0.11 -0.04 1.89 2.12 1lwyA1 ILE 152 HG12 0.37 0.02 0.01 -0.04 1.49 1.84 1lwyA1 ILE 152 HG13 0.28 -0.07 0.10 -0.04 1.21 1.48 1lwyA1 ILE 152 HG23 0.23 0.06 -0.11 -0.04 0.93 1.06 1lwyA1 ILE 152 HD13 0.21 0.04 -0.13 -0.04 0.88 0.96 1lwyA1 ALA 153 H 0.12 0.06 -0.20 -0.55 8.40 7.83 1lwyA1 ALA 153 HA 0.12 0.14 0.46 -0.75 4.34 4.30 1lwyA1 ALA 153 HB3 0.08 0.01 0.08 -0.04 1.41 1.53 1lwyA1 ARG 154 H 0.06 0.08 -0.04 -0.55 8.46 8.00 1lwyA1 ARG 154 HA 0.02 0.06 0.46 -0.75 4.34 4.13 1lwyA1 ARG 154 HB2 0.03 -0.09 0.19 -0.04 1.90 1.98 1lwyA1 ARG 154 HB3 0.00 0.07 0.09 -0.04 1.80 1.91 1lwyA1 ARG 154 HG2 0.00 -0.00 0.11 -0.04 1.67 1.74 1lwyA1 ARG 154 HG3 0.00 -0.03 0.07 -0.04 1.67 1.68 1lwyA1 ARG 154 HD2 -0.03 0.02 -0.08 -0.04 3.22 3.08 1lwyA1 ARG 154 HD3 -0.03 0.07 0.05 -0.04 3.22 3.28 1lwyA1 ILE 155 H 0.01 0.58 -0.10 -0.55 8.25 8.19 1lwyA1 ILE 155 HA -0.15 0.08 0.34 -0.75 4.18 3.70 1lwyA1 ILE 155 HB -0.13 0.04 -0.03 -0.04 1.89 1.72 1lwyA1 ILE 155 HG12 -0.13 0.23 -0.14 -0.04 1.49 1.41 1lwyA1 ILE 155 HG13 -0.02 0.02 -0.17 -0.04 1.21 1.00 1lwyA1 ILE 155 HG23 -1.01 -0.01 -0.25 -0.04 0.93 -0.38 1lwyA1 ILE 155 HD13 0.05 -0.00 -0.31 -0.04 0.88 0.57 1lwyA1 THR 156 H 0.09 0.55 -0.26 -0.55 8.28 8.10 1lwyA1 THR 156 HA 0.15 -0.00 0.41 -0.75 4.39 4.20 1lwyA1 THR 156 HB 0.13 0.14 0.22 -0.04 4.32 4.77 1lwyA1 THR 156 HG23 0.17 0.04 0.00 -0.04 1.22 1.39 1lwyA1 GLY 157 H 0.03 0.36 -0.18 -0.55 8.43 8.08 1lwyA1 GLY 157 HA2 0.01 0.02 0.50 -0.51 4.01 4.03 1lwyA1 GLY 157 HA3 0.00 0.05 0.34 -0.51 4.01 3.89 1lwyA1 MET 158 H -0.04 0.53 -0.01 -0.55 8.47 8.40 1lwyA1 MET 158 HA -0.04 0.07 0.41 -0.75 4.52 4.21 1lwyA1 MET 158 HB2 -0.09 0.12 0.20 -0.04 2.15 2.34 1lwyA1 MET 158 HB3 -0.06 -0.07 -0.02 -0.04 2.03 1.83 1lwyA1 MET 158 HG2 -0.05 -0.03 -0.12 -0.04 2.63 2.38 1lwyA1 MET 158 HG3 -0.05 0.01 0.04 -0.04 2.56 2.52 1lwyA1 MET 158 HE3 -0.10 0.05 0.08 -0.04 2.10 2.09 1lwyA1 VAL 159 H -0.07 0.66 -0.10 -0.55 8.24 8.19 1lwyA1 VAL 159 HA -0.01 -0.02 0.34 -0.75 4.13 3.69 1lwyA1 VAL 159 HB 0.04 0.18 0.07 -0.04 2.12 2.37 1lwyA1 VAL 159 HG13 0.21 -0.04 -0.15 -0.04 0.97 0.95 1lwyA1 VAL 159 HG23 -0.16 0.03 0.02 -0.04 0.95 0.80 1lwyA1 GLU 160 H 0.00 0.44 -0.28 -0.55 8.60 8.21 1lwyA1 GLU 160 HA -0.01 0.00 0.49 -0.75 4.29 4.01 1lwyA1 GLU 160 HB2 -0.01 0.12 0.26 -0.04 2.09 2.41 1lwyA1 GLU 160 HB3 -0.03 -0.07 0.03 -0.04 1.99 1.88 1lwyA1 GLU 160 HG2 0.01 -0.08 0.06 -0.04 2.34 2.28 1lwyA1 GLU 160 HG3 0.05 0.22 0.13 -0.04 2.34 2.70 1lwyA1 ARG 161 H -0.05 0.71 0.01 -0.55 8.46 8.58 1lwyA1 ARG 161 HA -0.11 -0.00 0.47 -0.75 4.34 3.95 1lwyA1 ARG 161 HB2 -0.05 0.13 0.18 -0.04 1.90 2.12 1lwyA1 ARG 161 HB3 -0.07 -0.07 0.08 -0.04 1.80 1.70 1lwyA1 ARG 161 HG2 -0.05 -0.09 0.05 -0.04 1.67 1.55 1lwyA1 ARG 161 HG3 -0.04 0.22 0.11 -0.04 1.67 1.93 1lwyA1 ARG 161 HD2 -0.03 -0.05 0.05 -0.04 3.22 3.15 1lwyA1 ARG 161 HD3 -0.02 -0.08 0.02 -0.04 3.22 3.09 1lwyA1 LEU 162 H -0.07 0.62 -0.17 -0.55 8.37 8.20 1lwyA1 LEU 162 HA -0.03 -0.01 0.40 -0.75 4.35 3.97 1lwyA1 LEU 162 HB2 -0.05 0.02 0.05 -0.04 1.64 1.62 1lwyA1 LEU 162 HB3 -0.10 0.12 0.11 -0.04 1.64 1.74 1lwyA1 LEU 162 HG -0.08 -0.06 -0.05 -0.04 1.64 1.40 1lwyA1 LEU 162 HD13 -0.07 -0.01 -0.08 -0.04 0.93 0.73 1lwyA1 LEU 162 HD23 -0.40 -0.00 -0.24 -0.04 0.89 0.21 1lwyA1 CYS 163 H -0.14 0.51 -0.20 -0.55 8.50 8.11 1lwyA1 CYS 163 HA -0.25 -0.02 0.47 -0.75 4.58 4.02 1lwyA1 CYS 163 HB2 -0.08 0.12 0.14 -0.04 2.97 3.10 1lwyA1 CYS 163 HB3 -0.05 0.05 -0.10 -0.04 2.97 2.84 1lwyA1 GLN 164 H -0.23 0.48 -0.16 -0.55 8.47 8.01 1lwyA1 GLN 164 HA -1.25 0.03 0.39 -0.75 4.36 2.78 1lwyA1 GLN 164 HB2 -0.21 0.13 0.15 -0.04 2.15 2.18 1lwyA1 GLN 164 HB3 -0.25 0.06 0.15 -0.04 2.02 1.94 1lwyA1 GLN 164 HG2 -0.24 -0.01 0.03 -0.04 2.40 2.15 1lwyA1 GLN 164 HG3 -0.12 -0.05 0.01 -0.04 2.39 2.18 1lwyA1 GLN 164 HE21 -0.08 -0.04 -0.06 -0.04 6.97 6.75 1lwyA1 GLN 164 HE22 -0.03 -0.03 -0.03 -0.04 7.69 7.56 1lwyA1 ALA 165 H -0.33 0.51 -0.17 -0.55 8.40 7.87 1lwyA1 ALA 165 HA -0.42 0.05 0.47 -0.75 4.34 3.68 1lwyA1 ALA 165 HB3 -0.73 -0.02 0.05 -0.04 1.41 0.67 1lwyA1 PHE 166 H -0.21 0.42 -0.13 -0.55 8.34 7.87 1lwyA1 PHE 166 HA -0.13 0.22 1.04 -0.75 4.62 5.00 1lwyA1 PHE 166 HB2 -0.24 0.09 -0.01 -0.04 3.15 2.96 1lwyA1 PHE 166 HB3 -0.16 -0.18 0.05 -0.04 3.06 2.73 1lwyA1 PHE 166 HD2 -0.18 0.05 -0.02 -0.04 7.28 7.09 1lwyA1 PHE 166 HE2 -0.21 -0.03 -0.08 -0.04 7.38 7.02 1lwyA1 PHE 166 HZ -0.15 -0.06 -0.03 -0.04 7.32 7.03 1lwyA1 GLY 167 H -0.15 0.53 -0.07 -0.55 8.43 8.20 1lwyA1 GLY 167 HA2 0.00 -0.04 0.69 -0.51 4.01 4.15 1lwyA1 GLY 167 HA3 -0.02 0.28 0.27 -0.51 4.01 4.03 1lwyA1 PRO 168 HA 0.05 0.03 0.43 -0.51 4.44 4.44 1lwyA1 PRO 168 HB2 0.04 -0.08 0.01 -0.04 2.28 2.21 1lwyA1 PRO 168 HB3 0.02 0.06 0.05 -0.04 2.02 2.11 1lwyA1 PRO 168 HG2 0.05 -0.01 0.03 -0.04 2.03 2.05 1lwyA1 PRO 168 HG3 0.04 0.03 0.04 -0.04 2.03 2.09 1lwyA1 PRO 168 HD2 0.06 0.04 -0.12 -0.04 3.68 3.62 1lwyA1 PRO 168 HD3 0.04 0.11 0.07 -0.04 3.65 3.83 1lwyA1 ARG 169 H -0.00 0.08 0.18 -0.55 8.46 8.17 1lwyA1 ARG 169 HA -0.63 0.16 0.57 -0.75 4.34 3.68 1lwyA1 ARG 169 HB2 -0.08 0.05 0.09 -0.04 1.90 1.92 1lwyA1 ARG 169 HB3 -0.07 -0.06 0.15 -0.04 1.80 1.77 1lwyA1 ARG 169 HG2 -0.15 0.07 -0.40 -0.04 1.67 1.14 1lwyA1 ARG 169 HG3 -0.32 0.02 -0.10 -0.04 1.67 1.22 1lwyA1 ARG 169 HD2 -0.04 -0.02 -0.03 -0.04 3.22 3.09 1lwyA1 ARG 169 HD3 -0.06 -0.02 -0.09 -0.04 3.22 3.01 1lwyA1 LEU 170 H -0.24 0.78 0.29 -0.55 8.37 8.66 1lwyA1 LEU 170 HA -0.06 0.16 0.84 -0.75 4.35 4.54 1lwyA1 LEU 170 HB2 -0.01 -0.05 0.03 -0.04 1.64 1.57 1lwyA1 LEU 170 HB3 -0.04 -0.03 -0.01 -0.04 1.64 1.51 1lwyA1 LEU 170 HG -0.02 0.05 -0.26 -0.04 1.64 1.37 1lwyA1 LEU 170 HD13 0.03 -0.04 -0.40 -0.04 0.93 0.48 1lwyA1 LEU 170 HD23 -0.01 0.03 -0.19 -0.04 0.89 0.69 1lwyA1 ILE 171 H -0.03 0.15 0.21 -0.55 8.25 8.03 1lwyA1 ILE 171 HA -0.06 0.21 0.85 -0.75 4.18 4.42 1lwyA1 ILE 171 HB -0.10 -0.07 -0.07 -0.04 1.89 1.61 1lwyA1 ILE 171 HG12 -0.06 0.01 -0.09 -0.04 1.49 1.31 1lwyA1 ILE 171 HG13 -0.07 -0.03 0.09 -0.04 1.21 1.16 1lwyA1 ILE 171 HG23 -0.22 -0.00 -0.24 -0.04 0.93 0.43 1lwyA1 ILE 171 HD13 -0.05 0.08 -0.02 -0.04 0.88 0.84 1lwyA1 GLN 172 H -0.06 0.23 0.15 -0.55 8.47 8.25 1lwyA1 GLN 172 HA 0.00 0.29 1.14 -0.75 4.36 5.04 1lwyA1 GLN 172 HB2 -0.05 -0.03 -0.09 -0.04 2.15 1.94 1lwyA1 GLN 172 HB3 -0.05 -0.03 0.06 -0.04 2.02 1.97 1lwyA1 GLN 172 HG2 -0.04 0.10 -0.42 -0.04 2.40 1.99 1lwyA1 GLN 172 HG3 -0.04 -0.05 -0.41 -0.04 2.39 1.85 1lwyA1 GLN 172 HE21 -0.02 -0.10 -0.06 -0.04 6.97 6.74 1lwyA1 GLN 172 HE22 -0.02 0.56 -0.03 -0.04 7.69 8.16 1lwyA1 LEU 173 H -0.02 0.75 0.22 -0.55 8.37 8.77 1lwyA1 LEU 173 HA -0.20 0.11 0.80 -0.75 4.35 4.31 1lwyA1 LEU 173 HB2 -0.63 -0.00 0.03 -0.04 1.64 1.00 1lwyA1 LEU 173 HB3 -0.84 -0.07 -0.21 -0.04 1.64 0.48 1lwyA1 LEU 173 HG -0.45 -0.05 -0.39 -0.04 1.64 0.71 1lwyA1 LEU 173 HD13 -1.25 -0.01 -0.15 -0.04 0.93 -0.52 1lwyA1 LEU 173 HD23 -0.40 0.11 -0.14 -0.04 0.89 0.42 1lwyA1 ASP 174 H -0.07 0.07 0.13 -0.55 8.40 7.98 1lwyA1 ASP 174 HA 0.01 0.06 0.33 -0.75 4.63 4.27 1lwyA1 ASP 174 HB2 0.16 0.19 0.02 -0.04 2.71 3.04 1lwyA1 ASP 174 HB3 0.07 -0.07 0.26 -0.04 2.70 2.92 1lwyA1 ASP 175 H 0.04 0.12 0.17 -0.55 8.40 8.19 1lwyA1 ASP 175 HA -0.01 0.21 0.76 -0.75 4.63 4.83 1lwyA1 ASP 175 HB2 -0.00 0.02 0.18 -0.04 2.71 2.86 1lwyA1 ASP 175 HB3 0.00 -0.01 0.03 -0.04 2.70 2.68 1lwyA1 VAL 176 H 0.02 0.62 -0.21 -0.55 8.24 8.12 1lwyA1 VAL 176 HA -0.07 0.18 0.94 -0.75 4.13 4.42 1lwyA1 VAL 176 HB 0.09 0.02 0.14 -0.04 2.12 2.34 1lwyA1 VAL 176 HG13 -0.51 0.00 -0.21 -0.04 0.97 0.21 1lwyA1 VAL 176 HG23 0.06 -0.03 -0.05 -0.04 0.95 0.90 1lwyA1 THR 177 H -0.10 0.23 0.10 -0.55 8.28 7.96 1lwyA1 THR 177 HA -0.05 0.15 0.90 -0.75 4.39 4.63 1lwyA1 THR 177 HB -0.04 -0.02 -0.08 -0.04 4.32 4.14 1lwyA1 THR 177 HG23 0.04 0.00 0.06 -0.04 1.22 1.29 1lwyA1 TYR 178 H 0.12 0.74 0.32 -0.55 8.29 8.92 1lwyA1 TYR 178 HA -0.01 0.13 0.71 -0.75 4.56 4.64 1lwyA1 TYR 178 HB2 -0.11 -0.10 0.15 -0.04 3.06 2.95 1lwyA1 TYR 178 HB3 -0.07 0.01 -0.05 -0.04 2.98 2.82 1lwyA1 TYR 178 HD2 -0.11 0.09 -0.05 -0.04 7.15 7.04 1lwyA1 TYR 178 HE2 -0.06 0.03 -0.13 -0.04 6.85 6.65 1lwyA1 HIS 179 H 0.13 0.20 0.16 -0.55 8.41 8.35 1lwyA1 HIS 179 HA 0.01 0.23 0.96 -0.75 4.63 5.08 1lwyA1 HIS 179 HB2 -0.05 -0.15 -0.17 -0.04 3.26 2.85 1lwyA1 HIS 179 HB3 -0.05 0.22 -0.20 -0.04 3.20 3.12 1lwyA1 HIS 179 HD2 -0.08 0.08 -0.24 -0.04 6.97 6.68 1lwyA1 HIS 179 HE1 -0.06 -0.07 -0.03 -0.04 7.75 7.54 1lwyA1 GLY 180 H 0.07 0.67 0.13 -0.55 8.43 8.76 1lwyA1 GLY 180 HA2 0.10 -0.02 0.52 -0.51 4.01 4.10 1lwyA1 GLY 180 HA3 0.08 -0.00 0.30 -0.51 4.01 3.88 1lwyA1 PHE 181 H 0.23 -0.02 0.13 -0.55 8.34 8.13 1lwyA1 PHE 181 HA 0.05 0.20 0.53 -0.75 4.62 4.64 1lwyA1 PHE 181 HB2 0.06 -0.06 0.12 -0.04 3.15 3.23 1lwyA1 PHE 181 HB3 0.06 -0.08 0.03 -0.04 3.06 3.03 1lwyA1 PHE 181 HD2 0.06 0.07 -0.12 -0.04 7.28 7.26 1lwyA1 PHE 181 HE2 0.08 0.00 -0.09 -0.04 7.38 7.32 1lwyA1 PHE 181 HZ 0.15 -0.03 -0.10 -0.04 7.32 7.30 1lwyA1 PRO 182 HA -0.04 0.11 0.38 -0.51 4.44 4.38 1lwyA1 PRO 182 HB2 -0.31 -0.05 -0.10 -0.04 2.28 1.77 1lwyA1 PRO 182 HB3 -0.11 0.09 -0.09 -0.04 2.02 1.87 1lwyA1 PRO 182 HG2 -0.38 0.06 -0.19 -0.04 2.03 1.48 1lwyA1 PRO 182 HG3 -0.18 0.08 -0.31 -0.04 2.03 1.58 1lwyA1 PRO 182 HD2 -2.00 0.03 0.07 -0.04 3.68 1.74 1lwyA1 PRO 182 HD3 -0.66 0.21 0.20 -0.04 3.65 3.36 1lwyA1 SER 183 H 0.01 0.16 0.19 -0.55 8.46 8.27 1lwyA1 SER 183 HA 0.09 0.16 0.59 -0.75 4.49 4.57 1lwyA1 SER 183 HB2 0.05 -0.07 0.19 -0.04 3.95 4.07 1lwyA1 SER 183 HB3 0.05 0.15 0.15 -0.04 3.93 4.23 1lwyA1 LEU 184 H 0.07 0.14 0.17 -0.55 8.37 8.20 1lwyA1 LEU 184 HA -0.03 0.16 0.42 -0.75 4.35 4.14 1lwyA1 LEU 184 HB2 0.10 -0.06 0.20 -0.04 1.64 1.84 1lwyA1 LEU 184 HB3 0.07 0.04 0.00 -0.04 1.64 1.71 1lwyA1 LEU 184 HG 0.15 0.12 0.04 -0.04 1.64 1.90 1lwyA1 LEU 184 HD13 0.32 0.02 0.01 -0.04 0.93 1.24 1lwyA1 LEU 184 HD23 0.17 -0.02 -0.03 -0.04 0.89 0.97 1lwyA1 GLN 185 H 0.02 0.05 -0.09 -0.55 8.47 7.90 1lwyA1 GLN 185 HA -0.00 0.11 0.31 -0.75 4.36 4.02 1lwyA1 GLN 185 HB2 0.02 -0.04 0.06 -0.04 2.15 2.14 1lwyA1 GLN 185 HB3 0.01 0.09 -0.03 -0.04 2.02 2.05 1lwyA1 GLN 185 HG2 0.02 0.06 0.02 -0.04 2.40 2.46 1lwyA1 GLN 185 HG3 0.02 0.05 0.02 -0.04 2.39 2.44 1lwyA1 GLN 185 HE21 0.05 -0.05 0.06 -0.04 6.97 6.99 1lwyA1 GLN 185 HE22 0.03 0.08 0.03 -0.04 7.69 7.79 1lwyA1 ALA 186 H -0.02 0.01 -0.36 -0.55 8.40 7.48 1lwyA1 ALA 186 HA -0.00 0.09 0.43 -0.75 4.34 4.10 1lwyA1 ALA 186 HB3 0.03 0.03 0.11 -0.04 1.41 1.53 1lwyA1 LEU 187 H -0.19 0.43 -0.17 -0.55 8.37 7.89 1lwyA1 LEU 187 HA -0.52 0.06 0.41 -0.75 4.35 3.54 1lwyA1 LEU 187 HB2 -0.38 0.01 0.06 -0.04 1.64 1.29 1lwyA1 LEU 187 HB3 -0.47 -0.01 -0.03 -0.04 1.64 1.09 1lwyA1 LEU 187 HG -0.34 0.08 -0.12 -0.04 1.64 1.22 1lwyA1 LEU 187 HD13 -0.88 -0.02 -0.16 -0.04 0.93 -0.17 1lwyA1 LEU 187 HD23 -0.50 0.00 -0.11 -0.04 0.89 0.24 1lwyA1 ALA 188 H -0.11 0.36 -0.42 -0.55 8.40 7.68 1lwyA1 ALA 188 HA -0.05 0.06 0.60 -0.75 4.34 4.19 1lwyA1 ALA 188 HB3 -0.01 -0.04 -0.06 -0.04 1.41 1.26 1lwyA1 GLY 189 H -0.11 0.26 -0.57 -0.55 8.43 7.47 1lwyA1 GLY 189 HA2 -0.01 -0.00 0.34 -0.51 4.01 3.82 1lwyA1 GLY 189 HA3 -0.02 0.09 0.32 -0.51 4.01 3.88 1lwyA1 PRO 190 HA 0.01 0.01 0.61 -0.51 4.44 4.55 1lwyA1 PRO 190 HB2 0.02 0.01 0.01 -0.04 2.28 2.28 1lwyA1 PRO 190 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 1lwyA1 PRO 190 HG2 0.03 0.04 0.12 -0.04 2.03 2.19 1lwyA1 PRO 190 HG3 0.02 0.03 0.09 -0.04 2.03 2.13 1lwyA1 PRO 190 HD2 0.02 0.11 0.23 -0.04 3.68 4.00 1lwyA1 PRO 190 HD3 0.01 0.14 0.17 -0.04 3.65 3.92 1lwyA1 GLU 191 H 0.01 0.13 0.20 -0.55 8.60 8.40 1lwyA1 GLU 191 HA 0.03 -0.08 0.35 -0.75 4.29 3.84 1lwyA1 GLU 191 HB2 0.06 0.32 0.04 -0.04 2.09 2.48 1lwyA1 GLU 191 HB3 0.04 -0.06 0.16 -0.04 1.99 2.09 1lwyA1 GLU 191 HG2 0.02 -0.03 -0.00 -0.04 2.34 2.28 1lwyA1 GLU 191 HG3 0.02 -0.04 -0.35 -0.04 2.34 1.92 1lwyA1 VAL 192 H -0.01 0.32 -0.41 -0.55 8.24 7.59 1lwyA1 VAL 192 HA 0.08 0.13 0.32 -0.75 4.13 3.91 1lwyA1 VAL 192 HB -0.15 -0.01 0.06 -0.04 2.12 1.97 1lwyA1 VAL 192 HG13 -0.59 0.00 -0.11 -0.04 0.97 0.24 1lwyA1 VAL 192 HG23 -0.27 0.04 -0.21 -0.04 0.95 0.47 1lwyA1 GLU 193 H -0.01 0.10 -0.11 -0.55 8.60 8.03 1lwyA1 GLU 193 HA -0.01 0.15 0.25 -0.75 4.29 3.92 1lwyA1 GLU 193 HB2 0.00 0.06 0.06 -0.04 2.09 2.17 1lwyA1 GLU 193 HB3 0.01 -0.06 0.01 -0.04 1.99 1.91 1lwyA1 GLU 193 HG2 0.00 -0.02 -0.30 -0.04 2.34 1.98 1lwyA1 GLU 193 HG3 0.00 0.01 -0.50 -0.04 2.34 1.81 1lwyA1 ALA 194 H 0.04 0.07 -0.25 -0.55 8.40 7.71 1lwyA1 ALA 194 HA 0.03 0.01 0.35 -0.75 4.34 3.98 1lwyA1 ALA 194 HB3 0.03 0.04 0.05 -0.04 1.41 1.49 1lwyA1 HIS 195 H 0.18 0.42 -0.33 -0.55 8.41 8.13 1lwyA1 HIS 195 HA 0.04 0.02 0.42 -0.75 4.63 4.35 1lwyA1 HIS 195 HB2 0.14 0.09 0.12 -0.04 3.26 3.58 1lwyA1 HIS 195 HB3 0.31 0.11 0.12 -0.04 3.20 3.69 1lwyA1 HIS 195 HD2 -0.04 0.02 -0.03 -0.04 6.97 6.88 1lwyA1 HIS 195 HE1 -0.11 -0.00 -0.04 -0.04 7.75 7.55 1lwyA1 LEU 196 H 0.13 0.70 -0.02 -0.55 8.37 8.63 1lwyA1 LEU 196 HA 0.06 0.07 0.35 -0.75 4.35 4.08 1lwyA1 LEU 196 HB2 0.00 0.05 0.14 -0.04 1.64 1.79 1lwyA1 LEU 196 HB3 -0.01 -0.09 0.01 -0.04 1.64 1.51 1lwyA1 LEU 196 HG -0.05 0.23 0.02 -0.04 1.64 1.81 1lwyA1 LEU 196 HD13 -0.12 -0.01 -0.05 -0.04 0.93 0.72 1lwyA1 LEU 196 HD23 0.03 0.00 -0.04 -0.04 0.89 0.83 1lwyA1 ARG 197 H 0.05 0.52 -0.26 -0.55 8.46 8.22 1lwyA1 ARG 197 HA -0.01 -0.10 0.49 -0.75 4.34 3.97 1lwyA1 ARG 197 HB2 0.02 0.16 0.15 -0.04 1.90 2.19 1lwyA1 ARG 197 HB3 0.00 -0.04 0.01 -0.04 1.80 1.73 1lwyA1 ARG 197 HG2 -0.01 -0.00 -0.04 -0.04 1.67 1.57 1lwyA1 ARG 197 HG3 0.00 0.13 -0.05 -0.04 1.67 1.71 1lwyA1 ARG 197 HD2 0.01 -0.00 -0.09 -0.04 3.22 3.09 1lwyA1 ARG 197 HD3 0.00 -0.01 -0.06 -0.04 3.22 3.11 1lwyA1 LYS 198 H 0.06 0.51 -0.11 -0.55 8.42 8.32 1lwyA1 LYS 198 HA 0.01 -0.01 0.43 -0.75 4.32 4.00 1lwyA1 LYS 198 HB2 0.07 0.17 0.09 -0.04 1.87 2.15 1lwyA1 LYS 198 HB3 0.00 -0.06 0.12 -0.04 1.79 1.81 1lwyA1 LYS 198 HG2 0.01 -0.05 0.13 -0.04 1.46 1.51 1lwyA1 LYS 198 HG3 -0.01 0.02 0.07 -0.04 1.46 1.50 1lwyA1 LYS 198 HD2 -0.02 -0.03 0.05 -0.04 1.69 1.65 1lwyA1 LYS 198 HD3 -0.02 -0.06 0.01 -0.04 1.68 1.57 1lwyA1 LYS 198 HE2 -0.09 0.01 -0.01 -0.04 2.99 2.86 1lwyA1 LYS 198 HE3 -0.06 0.02 0.02 -0.04 2.99 2.93 1lwyA1 LEU 199 H 0.06 0.20 -0.73 -0.55 8.37 7.36 1lwyA1 LEU 199 HA 0.02 0.11 0.68 -0.75 4.35 4.41 1lwyA1 LEU 199 HB2 0.02 0.06 0.10 -0.04 1.64 1.78 1lwyA1 LEU 199 HB3 -0.01 -0.06 0.11 -0.04 1.64 1.64 1lwyA1 LEU 199 HG 0.16 0.18 -0.08 -0.04 1.64 1.86 1lwyA1 LEU 199 HD13 -0.15 -0.03 -0.18 -0.04 0.93 0.53 1lwyA1 LEU 199 HD23 0.02 -0.00 -0.04 -0.04 0.89 0.82 1lwyA1 GLY 200 H 0.00 0.49 -0.40 -0.55 8.43 7.98 1lwyA1 GLY 200 HA2 -0.02 -0.02 0.34 -0.51 4.01 3.80 1lwyA1 GLY 200 HA3 -0.02 0.08 0.44 -0.51 4.01 4.00 1lwyA1 LEU 201 H -0.03 0.45 0.01 -0.55 8.37 8.25 1lwyA1 LEU 201 HA -0.08 0.19 0.59 -0.75 4.35 4.29 1lwyA1 LEU 201 HB2 -0.04 0.05 -0.08 -0.04 1.64 1.53 1lwyA1 LEU 201 HB3 -0.07 -0.14 -0.10 -0.04 1.64 1.29 1lwyA1 LEU 201 HG -0.05 0.01 -0.04 -0.04 1.64 1.52 1lwyA1 LEU 201 HD13 -0.03 0.05 -0.13 -0.04 0.93 0.78 1lwyA1 LEU 201 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.71 1lwyA1 GLY 202 H -0.07 0.08 -0.24 -0.55 8.43 7.65 1lwyA1 GLY 202 HA2 -0.07 0.06 0.29 -0.51 4.01 3.78 1lwyA1 GLY 202 HA3 -0.20 0.11 0.41 -0.51 4.01 3.82 1lwyA1 TYR 203 H -0.17 0.21 0.18 -0.55 8.29 7.96 1lwyA1 TYR 203 HA -0.14 0.02 0.38 -0.75 4.56 4.07 1lwyA1 TYR 203 HB2 -0.23 -0.01 0.12 -0.04 3.06 2.90 1lwyA1 TYR 203 HB3 -0.10 0.01 0.14 -0.04 2.98 3.00 1lwyA1 TYR 203 HD2 -0.35 -0.04 -0.16 -0.04 7.15 6.56 1lwyA1 TYR 203 HE2 0.11 0.02 -0.01 -0.04 6.85 6.94 1lwyA1 ARG 204 H -0.53 0.36 -0.41 -0.55 8.46 7.33 1lwyA1 ARG 204 HA -0.42 0.01 0.46 -0.75 4.34 3.64 1lwyA1 ARG 204 HB2 -0.17 0.24 0.03 -0.04 1.90 1.96 1lwyA1 ARG 204 HB3 0.04 -0.00 -0.02 -0.04 1.80 1.78 1lwyA1 ARG 204 HG2 0.15 -0.04 0.03 -0.04 1.67 1.78 1lwyA1 ARG 204 HG3 -0.67 -0.13 0.03 -0.04 1.67 0.86 1lwyA1 ARG 204 HD2 -0.11 0.02 0.06 -0.04 3.22 3.14 1lwyA1 ARG 204 HD3 0.03 0.15 0.08 -0.04 3.22 3.45 1lwyA1 ALA 205 H -0.12 0.62 -0.50 -0.55 8.40 7.85 1lwyA1 ALA 205 HA -0.02 0.07 0.28 -0.75 4.34 3.92 1lwyA1 ALA 205 HB3 -0.03 0.01 -0.06 -0.04 1.41 1.30 1lwyA1 ARG 206 H -0.07 0.28 -0.27 -0.55 8.46 7.84 1lwyA1 ARG 206 HA 0.02 -0.03 0.41 -0.75 4.34 3.99 1lwyA1 ARG 206 HB2 -0.01 -0.03 0.08 -0.04 1.90 1.90 1lwyA1 ARG 206 HB3 -0.08 0.18 0.11 -0.04 1.80 1.96 1lwyA1 ARG 206 HG2 0.09 0.03 -0.08 -0.04 1.67 1.67 1lwyA1 ARG 206 HG3 0.08 -0.07 -0.06 -0.04 1.67 1.58 1lwyA1 ARG 206 HD2 0.04 0.02 -0.01 -0.04 3.22 3.23 1lwyA1 ARG 206 HD3 0.02 -0.05 0.02 -0.04 3.22 3.17 1lwyA1 TYR 207 H -0.06 0.22 -0.27 -0.55 8.29 7.63 1lwyA1 TYR 207 HA 0.07 -0.05 0.22 -0.75 4.56 4.05 1lwyA1 TYR 207 HB2 0.09 0.21 0.11 -0.04 3.06 3.42 1lwyA1 TYR 207 HB3 0.08 0.13 -0.07 -0.04 2.98 3.09 1lwyA1 TYR 207 HD2 0.10 0.06 -0.04 -0.04 7.15 7.23 1lwyA1 TYR 207 HE2 0.20 0.00 -0.03 -0.04 6.85 6.98 1lwyA1 VAL 208 H 0.16 0.51 -0.30 -0.55 8.24 8.06 1lwyA1 VAL 208 HA 0.40 0.04 0.36 -0.75 4.13 4.18 1lwyA1 VAL 208 HB 0.04 0.09 0.11 -0.04 2.12 2.31 1lwyA1 VAL 208 HG13 -0.08 -0.01 -0.16 -0.04 0.97 0.69 1lwyA1 VAL 208 HG23 0.19 0.05 -0.05 -0.04 0.95 1.09 1lwyA1 SER 209 H 0.05 0.41 -0.05 -0.55 8.46 8.32 1lwyA1 SER 209 HA -0.03 0.27 0.47 -0.75 4.49 4.45 1lwyA1 SER 209 HB2 -0.04 -0.07 0.12 -0.04 3.95 3.92 1lwyA1 SER 209 HB3 0.02 -0.01 0.21 -0.04 3.93 4.11 1lwyA1 ALA 210 H 0.09 0.73 0.04 -0.55 8.40 8.71 1lwyA1 ALA 210 HA 0.05 -0.04 0.37 -0.75 4.34 3.96 1lwyA1 ALA 210 HB3 0.11 -0.01 0.07 -0.04 1.41 1.54 1lwyA1 SER 211 H 0.16 0.75 -0.20 -0.55 8.46 8.63 1lwyA1 SER 211 HA 0.07 -0.03 0.51 -0.75 4.49 4.28 1lwyA1 SER 211 HB2 0.19 0.20 0.15 -0.04 3.95 4.45 1lwyA1 SER 211 HB3 0.02 -0.13 -0.05 -0.04 3.93 3.73 1lwyA1 ALA 212 H 0.24 0.64 -0.16 -0.55 8.40 8.58 1lwyA1 ALA 212 HA 0.36 -0.07 0.43 -0.75 4.34 4.30 1lwyA1 ALA 212 HB3 -0.01 0.06 -0.03 -0.04 1.41 1.39 1lwyA1 ARG 213 H 0.06 0.70 -0.07 -0.55 8.46 8.60 1lwyA1 ARG 213 HA 0.02 -0.02 0.46 -0.75 4.34 4.05 1lwyA1 ARG 213 HB2 0.02 0.11 0.13 -0.04 1.90 2.12 1lwyA1 ARG 213 HB3 0.00 -0.06 0.01 -0.04 1.80 1.71 1lwyA1 ARG 213 HG2 0.00 -0.01 0.08 -0.04 1.67 1.69 1lwyA1 ARG 213 HG3 0.00 0.09 0.11 -0.04 1.67 1.84 1lwyA1 ARG 213 HD2 0.01 -0.05 -0.06 -0.04 3.22 3.08 1lwyA1 ARG 213 HD3 0.00 -0.07 0.00 -0.04 3.22 3.12 1lwyA1 ALA 214 H 0.03 0.59 -0.14 -0.55 8.40 8.33 1lwyA1 ALA 214 HA -0.05 0.01 0.32 -0.75 4.34 3.86 1lwyA1 ALA 214 HB3 -0.04 0.04 0.08 -0.04 1.41 1.45 1lwyA1 ILE 215 H 0.03 0.57 -0.26 -0.55 8.25 8.04 1lwyA1 ILE 215 HA -0.20 0.03 0.43 -0.75 4.18 3.70 1lwyA1 ILE 215 HB 0.16 0.14 0.13 -0.04 1.89 2.27 1lwyA1 ILE 215 HG12 0.27 -0.04 -0.03 -0.04 1.49 1.65 1lwyA1 ILE 215 HG13 0.12 0.27 0.08 -0.04 1.21 1.63 1lwyA1 ILE 215 HG23 0.25 -0.05 -0.27 -0.04 0.93 0.82 1lwyA1 ILE 215 HD13 0.24 -0.02 -0.07 -0.04 0.88 0.98 1lwyA1 LEU 216 H 0.03 0.57 -0.09 -0.55 8.37 8.35 1lwyA1 LEU 216 HA 0.03 -0.10 0.55 -0.75 4.35 4.08 1lwyA1 LEU 216 HB2 0.04 0.26 0.15 -0.04 1.64 2.05 1lwyA1 LEU 216 HB3 0.01 0.08 0.02 -0.04 1.64 1.71 1lwyA1 LEU 216 HG 0.03 0.02 0.00 -0.04 1.64 1.65 1lwyA1 LEU 216 HD13 0.06 -0.03 0.04 -0.04 0.93 0.96 1lwyA1 LEU 216 HD23 0.03 0.00 -0.16 -0.04 0.89 0.72 1lwyA1 GLU 217 H -0.03 0.74 -0.04 -0.55 8.60 8.73 1lwyA1 GLU 217 HA -0.03 0.20 1.05 -0.75 4.29 4.76 1lwyA1 GLU 217 HB2 -0.02 -0.02 0.19 -0.04 2.09 2.20 1lwyA1 GLU 217 HB3 -0.01 -0.04 -0.04 -0.04 1.99 1.85 1lwyA1 GLU 217 HG2 -0.02 0.55 0.14 -0.04 2.34 2.97 1lwyA1 GLU 217 HG3 -0.02 -0.04 -0.05 -0.04 2.34 2.19 1lwyA1 GLU 218 H -0.11 -0.02 -0.14 -0.55 8.60 7.78 1lwyA1 GLU 218 HA -0.10 0.14 0.81 -0.75 4.29 4.39 1lwyA1 GLU 218 HB2 -0.14 0.27 0.15 -0.04 2.09 2.33 1lwyA1 GLU 218 HB3 -0.16 -0.04 -0.00 -0.04 1.99 1.75 1lwyA1 GLU 218 HG2 -0.07 -0.02 0.09 -0.04 2.34 2.31 1lwyA1 GLU 218 HG3 -0.06 0.03 -0.25 -0.04 2.34 2.01 1lwyA1 GLN 219 H -0.26 0.14 0.21 -0.55 8.47 8.02 1lwyA1 GLN 219 HA -0.48 0.26 0.99 -0.75 4.36 4.37 1lwyA1 GLN 219 HB2 -0.88 -0.01 0.14 -0.04 2.15 1.35 1lwyA1 GLN 219 HB3 -2.42 -0.02 0.13 -0.04 2.02 -0.32 1lwyA1 GLN 219 HG2 -0.57 0.10 -0.18 -0.04 2.40 1.72 1lwyA1 GLN 219 HG3 -1.41 -0.01 -0.10 -0.04 2.39 0.83 1lwyA1 GLN 219 HE21 -0.23 -0.01 -0.07 -0.04 6.97 6.62 1lwyA1 GLN 219 HE22 -0.30 -0.01 -0.14 -0.04 7.69 7.20 1lwyA1 GLY 220 H -0.11 0.06 -0.06 -0.55 8.43 7.78 1lwyA1 GLY 220 HA2 -0.00 0.02 0.27 -0.51 4.01 3.79 1lwyA1 GLY 220 HA3 0.03 0.18 0.79 -0.51 4.01 4.50 1lwyA1 GLY 221 H 0.00 0.58 0.17 -0.55 8.43 8.63 1lwyA1 GLY 221 HA2 0.09 0.05 0.18 -0.51 4.01 3.82 1lwyA1 GLY 221 HA3 0.08 0.05 0.55 -0.51 4.01 4.18 1lwyA1 LEU 222 H 0.11 0.16 0.17 -0.55 8.37 8.26 1lwyA1 LEU 222 HA 0.16 0.05 0.39 -0.75 4.35 4.19 1lwyA1 LEU 222 HB2 0.10 -0.02 0.18 -0.04 1.64 1.86 1lwyA1 LEU 222 HB3 0.09 0.04 0.14 -0.04 1.64 1.86 1lwyA1 LEU 222 HG 0.07 0.02 -0.12 -0.04 1.64 1.57 1lwyA1 LEU 222 HD13 0.10 -0.01 0.08 -0.04 0.93 1.05 1lwyA1 LEU 222 HD23 0.07 0.01 0.03 -0.04 0.89 0.96 1lwyA1 ALA 223 H 0.11 0.17 -0.20 -0.55 8.40 7.93 1lwyA1 ALA 223 HA 0.07 0.02 0.33 -0.75 4.34 4.01 1lwyA1 ALA 223 HB3 0.09 0.05 0.03 -0.04 1.41 1.54 1lwyA1 TRP 224 H 0.31 0.37 -0.51 -0.55 7.97 7.59 1lwyA1 TRP 224 HA 0.01 0.04 0.38 -0.75 4.62 4.30 1lwyA1 TRP 224 HB2 0.01 0.23 0.02 -0.04 3.23 3.45 1lwyA1 TRP 224 HB3 0.02 0.12 -0.03 -0.04 3.23 3.31 1lwyA1 TRP 224 HD1 0.01 -0.02 0.06 -0.04 7.22 7.22 1lwyA1 TRP 224 HE1 -0.00 -0.04 -0.01 -0.04 10.20 10.11 1lwyA1 TRP 224 HE3 0.01 -0.02 -0.12 -0.04 7.59 7.42 1lwyA1 TRP 224 HZ2 -0.02 0.03 -0.08 -0.04 7.44 7.32 1lwyA1 TRP 224 HZ3 -0.02 -0.02 -0.09 -0.04 7.13 6.96 1lwyA1 TRP 224 HH2 -0.03 0.08 -0.14 -0.04 7.19 7.05 1lwyA1 LEU 225 H 0.19 0.24 -0.19 -0.55 8.37 8.07 1lwyA1 LEU 225 HA -0.59 0.09 0.41 -0.75 4.35 3.50 1lwyA1 LEU 225 HB2 0.14 -0.00 0.10 -0.04 1.64 1.83 1lwyA1 LEU 225 HB3 -0.00 -0.02 0.06 -0.04 1.64 1.63 1lwyA1 LEU 225 HG -0.03 0.03 -0.06 -0.04 1.64 1.54 1lwyA1 LEU 225 HD13 0.04 -0.01 -0.18 -0.04 0.93 0.74 1lwyA1 LEU 225 HD23 -0.21 0.01 -0.09 -0.04 0.89 0.56 1lwyA1 GLN 226 H -0.00 0.52 0.06 -0.55 8.47 8.50 1lwyA1 GLN 226 HA -0.04 0.05 0.37 -0.75 4.36 3.99 1lwyA1 GLN 226 HB2 0.01 0.05 0.00 -0.04 2.15 2.18 1lwyA1 GLN 226 HB3 0.00 0.00 0.08 -0.04 2.02 2.07 1lwyA1 GLN 226 HG2 0.02 -0.05 0.06 -0.04 2.40 2.39 1lwyA1 GLN 226 HG3 0.04 0.24 0.06 -0.04 2.39 2.69 1lwyA1 GLN 226 HE21 0.04 -0.00 -0.00 -0.04 6.97 6.97 1lwyA1 GLN 226 HE22 0.04 -0.03 0.02 -0.04 7.69 7.68 1lwyA1 GLN 227 H -0.08 0.29 -0.76 -0.55 8.47 7.37 1lwyA1 GLN 227 HA -0.04 0.02 0.49 -0.75 4.36 4.08 1lwyA1 GLN 227 HB2 0.00 0.04 0.10 -0.04 2.15 2.25 1lwyA1 GLN 227 HB3 -0.09 0.24 0.13 -0.04 2.02 2.26 1lwyA1 GLN 227 HG2 -0.03 -0.09 0.02 -0.04 2.40 2.25 1lwyA1 GLN 227 HG3 0.01 -0.04 -0.01 -0.04 2.39 2.31 1lwyA1 GLN 227 HE21 -0.01 -0.05 -0.01 -0.04 6.97 6.85 1lwyA1 GLN 227 HE22 0.04 0.01 0.05 -0.04 7.69 7.75 1lwyA1 LEU 228 H -0.24 0.51 -0.14 -0.55 8.37 7.95 1lwyA1 LEU 228 HA -0.15 -0.06 0.40 -0.75 4.35 3.78 1lwyA1 LEU 228 HB2 -0.30 0.28 0.16 -0.04 1.64 1.74 1lwyA1 LEU 228 HB3 -0.19 -0.05 0.01 -0.04 1.64 1.37 1lwyA1 LEU 228 HG -0.27 -0.12 0.05 -0.04 1.64 1.25 1lwyA1 LEU 228 HD13 -0.51 0.10 0.03 -0.04 0.93 0.50 1lwyA1 LEU 228 HD23 -0.71 -0.01 -0.00 -0.04 0.89 0.13 1lwyA1 ARG 229 H -0.08 0.25 -0.66 -0.55 8.46 7.41 1lwyA1 ARG 229 HA -0.04 0.16 0.42 -0.75 4.34 4.12 1lwyA1 ARG 229 HB2 -0.04 -0.03 0.12 -0.04 1.90 1.90 1lwyA1 ARG 229 HB3 -0.03 0.07 0.09 -0.04 1.80 1.89 1lwyA1 ARG 229 HG2 -0.01 -0.04 -0.11 -0.04 1.67 1.47 1lwyA1 ARG 229 HG3 -0.02 0.05 -0.02 -0.04 1.67 1.64 1lwyA1 ARG 229 HD2 -0.01 -0.04 0.02 -0.04 3.22 3.15 1lwyA1 ARG 229 HD3 -0.00 -0.05 -0.03 -0.04 3.22 3.10 1lwyA1 GLU 230 H -0.04 0.37 -0.19 -0.55 8.60 8.19 1lwyA1 GLU 230 HA -0.01 0.16 0.79 -0.75 4.29 4.48 1lwyA1 GLU 230 HB2 -0.02 0.08 0.11 -0.04 2.09 2.21 1lwyA1 GLU 230 HB3 -0.01 -0.08 0.08 -0.04 1.99 1.94 1lwyA1 GLU 230 HG2 -0.00 -0.07 0.02 -0.04 2.34 2.25 1lwyA1 GLU 230 HG3 -0.01 0.03 0.01 -0.04 2.34 2.33 1lwyA1 SER 231 H -0.04 0.15 -0.28 -0.55 8.46 7.73 1lwyA1 SER 231 HA -0.01 0.02 0.53 -0.75 4.49 4.28 1lwyA1 SER 231 HB2 -0.06 0.14 0.08 -0.04 3.95 4.07 1lwyA1 SER 231 HB3 -0.03 -0.20 0.14 -0.04 3.93 3.80 1lwyA1 SER 232 H -0.00 0.02 0.17 -0.55 8.46 8.10 1lwyA1 SER 232 HA 0.03 0.29 0.63 -0.75 4.49 4.68 1lwyA1 SER 232 HB2 0.03 0.02 0.13 -0.04 3.95 4.08 1lwyA1 SER 232 HB3 0.01 0.11 0.13 -0.04 3.93 4.14 1lwyA1 TYR 233 H 0.14 0.23 0.17 -0.55 8.29 8.28 1lwyA1 TYR 233 HA -0.01 0.15 0.34 -0.75 4.56 4.28 1lwyA1 TYR 233 HB2 -0.02 0.10 0.12 -0.04 3.06 3.21 1lwyA1 TYR 233 HB3 -0.02 -0.06 0.13 -0.04 2.98 2.99 1lwyA1 TYR 233 HD2 -0.01 0.01 -0.03 -0.04 7.15 7.08 1lwyA1 TYR 233 HE2 0.02 0.03 -0.09 -0.04 6.85 6.77 1lwyA1 GLU 234 H -0.05 0.09 -0.18 -0.55 8.60 7.92 1lwyA1 GLU 234 HA -0.40 0.08 0.34 -0.75 4.29 3.56 1lwyA1 GLU 234 HB2 -0.07 -0.04 0.04 -0.04 2.09 1.98 1lwyA1 GLU 234 HB3 -0.10 0.05 -0.04 -0.04 1.99 1.85 1lwyA1 GLU 234 HG2 -0.09 0.04 -0.00 -0.04 2.34 2.25 1lwyA1 GLU 234 HG3 -0.25 0.03 -0.00 -0.04 2.34 2.07 1lwyA1 GLU 235 H -0.03 0.03 -0.28 -0.55 8.60 7.76 1lwyA1 GLU 235 HA -0.01 0.05 0.43 -0.75 4.29 4.00 1lwyA1 GLU 235 HB2 -0.01 0.05 0.23 -0.04 2.09 2.32 1lwyA1 GLU 235 HB3 -0.01 0.05 0.02 -0.04 1.99 2.01 1lwyA1 GLU 235 HG2 -0.01 -0.07 0.06 -0.04 2.34 2.28 1lwyA1 GLU 235 HG3 -0.00 -0.02 0.10 -0.04 2.34 2.37 1lwyA1 ALA 236 H -0.01 0.84 -0.01 -0.55 8.40 8.67 1lwyA1 ALA 236 HA -0.10 -0.02 0.34 -0.75 4.34 3.81 1lwyA1 ALA 236 HB3 -0.01 0.04 -0.03 -0.04 1.41 1.37 1lwyA1 HIS 237 H 0.03 0.71 -0.14 -0.55 8.41 8.47 1lwyA1 HIS 237 HA -0.04 0.00 0.32 -0.75 4.63 4.16 1lwyA1 HIS 237 HB2 -0.18 0.02 0.03 -0.04 3.26 3.10 1lwyA1 HIS 237 HB3 -0.27 0.06 0.03 -0.04 3.20 2.98 1lwyA1 HIS 237 HD2 0.12 -0.02 -0.18 -0.04 6.97 6.85 1lwyA1 HIS 237 HE1 -0.01 -0.08 -0.04 -0.04 7.75 7.58 1lwyA1 LYS 238 H 0.03 0.42 -0.34 -0.55 8.42 7.97 1lwyA1 LYS 238 HA 0.08 -0.03 0.41 -0.75 4.32 4.03 1lwyA1 LYS 238 HB2 0.01 0.20 0.21 -0.04 1.87 2.25 1lwyA1 LYS 238 HB3 0.03 0.08 0.18 -0.04 1.79 2.03 1lwyA1 LYS 238 HG2 0.03 -0.06 0.03 -0.04 1.46 1.42 1lwyA1 LYS 238 HG3 0.02 -0.05 -0.00 -0.04 1.46 1.39 1lwyA1 LYS 238 HD2 0.06 0.04 -0.29 -0.04 1.69 1.45 1lwyA1 LYS 238 HD3 0.05 -0.02 -0.07 -0.04 1.68 1.59 1lwyA1 LYS 238 HE2 0.03 -0.02 -0.04 -0.04 2.99 2.92 1lwyA1 LYS 238 HE3 0.04 0.01 -0.06 -0.04 2.99 2.93 1lwyA1 ALA 239 H 0.03 0.54 -0.01 -0.55 8.40 8.41 1lwyA1 ALA 239 HA 0.20 0.01 0.38 -0.75 4.34 4.18 1lwyA1 ALA 239 HB3 0.16 0.01 0.06 -0.04 1.41 1.60 1lwyA1 LEU 240 H -0.04 0.46 -0.23 -0.55 8.37 8.01 1lwyA1 LEU 240 HA 0.13 0.01 0.39 -0.75 4.35 4.12 1lwyA1 LEU 240 HB2 -0.17 0.09 0.07 -0.04 1.64 1.58 1lwyA1 LEU 240 HB3 -0.10 -0.07 -0.04 -0.04 1.64 1.39 1lwyA1 LEU 240 HG -0.18 0.16 0.03 -0.04 1.64 1.61 1lwyA1 LEU 240 HD13 -0.13 -0.02 -0.10 -0.04 0.93 0.64 1lwyA1 LEU 240 HD23 -0.15 -0.02 -0.06 -0.04 0.89 0.62 1lwyA1 CYS 241 H -0.05 0.39 -0.26 -0.55 8.50 8.03 1lwyA1 CYS 241 HA -0.06 0.24 0.40 -0.75 4.58 4.41 1lwyA1 CYS 241 HB2 0.01 0.14 0.09 -0.04 2.97 3.17 1lwyA1 CYS 241 HB3 -0.00 -0.10 0.08 -0.04 2.97 2.91 1lwyA1 ILE 242 H 0.08 0.31 -0.69 -0.55 8.25 7.40 1lwyA1 ILE 242 HA 0.01 -0.03 0.39 -0.75 4.18 3.79 1lwyA1 ILE 242 HB 0.12 0.19 0.12 -0.04 1.89 2.28 1lwyA1 ILE 242 HG12 0.03 -0.10 0.02 -0.04 1.49 1.40 1lwyA1 ILE 242 HG13 0.09 0.09 0.05 -0.04 1.21 1.40 1lwyA1 ILE 242 HG23 -0.05 -0.04 -0.15 -0.04 0.93 0.64 1lwyA1 ILE 242 HD13 0.12 -0.02 0.04 -0.04 0.88 0.99 1lwyA1 LEU 243 H 0.06 0.33 -0.15 -0.55 8.37 8.06 1lwyA1 LEU 243 HA -0.01 0.02 0.38 -0.75 4.35 3.99 1lwyA1 LEU 243 HB2 -0.00 0.07 0.05 -0.04 1.64 1.71 1lwyA1 LEU 243 HB3 -0.00 0.00 0.01 -0.04 1.64 1.61 1lwyA1 LEU 243 HG 0.22 0.05 0.08 -0.04 1.64 1.95 1lwyA1 LEU 243 HD13 0.17 -0.02 -0.02 -0.04 0.93 1.01 1lwyA1 LEU 243 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 1lwyA1 PRO 244 HA -0.11 0.03 0.47 -0.51 4.44 4.32 1lwyA1 PRO 244 HB2 0.08 0.01 0.07 -0.04 2.28 2.40 1lwyA1 PRO 244 HB3 0.06 -0.02 0.05 -0.04 2.02 2.06 1lwyA1 PRO 244 HG2 0.04 -0.01 -0.07 -0.04 2.03 1.95 1lwyA1 PRO 244 HG3 0.01 0.09 0.04 -0.04 2.03 2.13 1lwyA1 PRO 244 HD2 0.02 0.04 0.09 -0.04 3.68 3.79 1lwyA1 PRO 244 HD3 -0.01 0.18 0.18 -0.04 3.65 3.97 1lwyA1 GLY 245 H -0.48 0.13 0.13 -0.55 8.43 7.67 1lwyA1 GLY 245 HA2 -1.25 -0.05 0.34 -0.51 4.01 2.54 1lwyA1 GLY 245 HA3 -0.67 0.15 0.61 -0.51 4.01 3.60 1lwyA1 VAL 246 H -0.16 0.49 -0.46 -0.55 8.24 7.56 1lwyA1 VAL 246 HA -0.07 0.05 0.92 -0.75 4.13 4.28 1lwyA1 VAL 246 HB -0.06 0.29 0.07 -0.04 2.12 2.37 1lwyA1 VAL 246 HG13 -0.09 -0.06 -0.31 -0.04 0.97 0.47 1lwyA1 VAL 246 HG23 -0.08 -0.00 -0.24 -0.04 0.95 0.59 1lwyA1 GLY 247 H -0.03 0.09 0.02 -0.55 8.43 7.96 1lwyA1 GLY 247 HA2 -0.02 0.30 0.70 -0.51 4.01 4.48 1lwyA1 GLY 247 HA3 0.00 -0.06 0.34 -0.51 4.01 3.79 1lwyA1 THR 248 H 0.06 0.14 0.14 -0.55 8.28 8.07 1lwyA1 THR 248 HA 0.11 0.19 0.38 -0.75 4.39 4.32 1lwyA1 THR 248 HB 0.17 0.04 -0.02 -0.04 4.32 4.47 1lwyA1 THR 248 HG23 0.21 0.03 0.04 -0.04 1.22 1.46 1lwyA1 LYS 249 H 0.08 0.07 -0.08 -0.55 8.42 7.93 1lwyA1 LYS 249 HA 0.08 0.05 0.46 -0.75 4.32 4.16 1lwyA1 LYS 249 HB2 0.10 0.13 0.13 -0.04 1.87 2.18 1lwyA1 LYS 249 HB3 0.08 -0.05 0.07 -0.04 1.79 1.84 1lwyA1 LYS 249 HG2 0.03 -0.02 -0.22 -0.04 1.46 1.21 1lwyA1 LYS 249 HG3 0.09 0.06 -0.28 -0.04 1.46 1.28 1lwyA1 LYS 249 HD2 0.13 -0.06 -0.05 -0.04 1.69 1.67 1lwyA1 LYS 249 HD3 0.13 0.03 -0.14 -0.04 1.68 1.65 1lwyA1 LYS 249 HE2 0.07 0.04 -0.16 -0.04 2.99 2.90 1lwyA1 LYS 249 HE3 0.13 -0.08 -0.16 -0.04 2.99 2.84 1lwyA1 VAL 250 H 0.02 0.04 -0.18 -0.55 8.24 7.58 1lwyA1 VAL 250 HA -0.01 0.10 0.33 -0.75 4.13 3.79 1lwyA1 VAL 250 HB -0.02 -0.07 0.07 -0.04 2.12 2.06 1lwyA1 VAL 250 HG13 0.02 0.03 -0.27 -0.04 0.97 0.71 1lwyA1 VAL 250 HG23 0.10 0.05 0.03 -0.04 0.95 1.09 1lwyA1 ALA 251 H -0.11 0.42 -0.33 -0.55 8.40 7.84 1lwyA1 ALA 251 HA -0.17 0.05 0.28 -0.75 4.34 3.75 1lwyA1 ALA 251 HB3 -0.57 0.04 -0.01 -0.04 1.41 0.82 1lwyA1 ASP 252 H 0.02 0.41 -0.32 -0.55 8.40 7.96 1lwyA1 ASP 252 HA 0.21 -0.01 0.37 -0.75 4.63 4.45 1lwyA1 ASP 252 HB2 0.07 0.11 0.13 -0.04 2.71 2.98 1lwyA1 ASP 252 HB3 0.03 -0.04 -0.32 -0.04 2.70 2.33 1lwyA1 CYS 253 H -0.16 0.55 -0.17 -0.55 8.50 8.16 1lwyA1 CYS 253 HA -0.39 0.03 0.34 -0.75 4.58 3.81 1lwyA1 CYS 253 HB2 -0.54 0.13 0.14 -0.04 2.97 2.66 1lwyA1 CYS 253 HB3 -1.70 0.02 -0.03 -0.04 2.97 1.22 1lwyA1 ILE 254 H -0.21 0.57 -0.23 -0.55 8.25 7.83 1lwyA1 ILE 254 HA -0.15 0.01 0.30 -0.75 4.18 3.58 1lwyA1 ILE 254 HB -0.11 0.10 0.04 -0.04 1.89 1.88 1lwyA1 ILE 254 HG12 -0.03 -0.06 -0.26 -0.04 1.49 1.09 1lwyA1 ILE 254 HG13 -0.11 0.17 -0.03 -0.04 1.21 1.20 1lwyA1 ILE 254 HG23 -0.09 -0.02 -0.19 -0.04 0.93 0.59 1lwyA1 ILE 254 HD13 -0.08 -0.01 -0.13 -0.04 0.88 0.62 1lwyA1 CYS 255 H -0.06 0.64 -0.14 -0.55 8.50 8.39 1lwyA1 CYS 255 HA -0.03 0.01 0.31 -0.75 4.58 4.11 1lwyA1 CYS 255 HB2 0.09 0.05 0.15 -0.04 2.97 3.22 1lwyA1 CYS 255 HB3 0.08 -0.07 -0.01 -0.04 2.97 2.92 1lwyA1 LEU 256 H -0.12 0.72 -0.14 -0.55 8.37 8.29 1lwyA1 LEU 256 HA -0.11 0.08 0.35 -0.75 4.35 3.92 1lwyA1 LEU 256 HB2 -0.15 0.03 0.06 -0.04 1.64 1.54 1lwyA1 LEU 256 HB3 -0.20 0.06 0.10 -0.04 1.64 1.55 1lwyA1 LEU 256 HG -0.26 0.01 -0.39 -0.04 1.64 0.96 1lwyA1 LEU 256 HD13 -0.07 -0.01 -0.10 -0.04 0.93 0.70 1lwyA1 LEU 256 HD23 -0.22 0.04 -0.06 -0.04 0.89 0.61 1lwyA1 MET 257 H -0.19 0.64 -0.06 -0.55 8.47 8.31 1lwyA1 MET 257 HA -0.19 0.24 0.78 -0.75 4.52 4.60 1lwyA1 MET 257 HB2 -0.19 0.10 0.06 -0.04 2.15 2.09 1lwyA1 MET 257 HB3 -0.12 -0.08 0.07 -0.04 2.03 1.87 1lwyA1 MET 257 HG2 -0.27 -0.01 -0.06 -0.04 2.63 2.26 1lwyA1 MET 257 HG3 -0.28 -0.04 -0.02 -0.04 2.56 2.18 1lwyA1 MET 257 HE3 -0.57 -0.01 0.04 -0.04 2.10 1.52 1lwyA1 ALA 258 H -0.09 0.45 -0.07 -0.55 8.40 8.14 1lwyA1 ALA 258 HA -0.04 0.24 0.99 -0.75 4.34 4.78 1lwyA1 ALA 258 HB3 -0.04 -0.04 -0.20 -0.04 1.41 1.09 1lwyA1 LEU 259 H -0.06 0.26 0.03 -0.55 8.37 8.06 1lwyA1 LEU 259 HA -0.04 0.19 0.90 -0.75 4.35 4.64 1lwyA1 LEU 259 HB2 -0.04 -0.01 0.05 -0.04 1.64 1.60 1lwyA1 LEU 259 HB3 -0.05 0.05 -0.03 -0.04 1.64 1.57 1lwyA1 LEU 259 HG -0.08 0.00 -0.39 -0.04 1.64 1.14 1lwyA1 LEU 259 HD13 -0.12 -0.03 -0.22 -0.04 0.93 0.52 1lwyA1 LEU 259 HD23 -0.09 0.04 -0.21 -0.04 0.89 0.59 1lwyA1 ASP 260 H -0.02 0.09 -0.21 -0.55 8.40 7.71 1lwyA1 ASP 260 HA 0.03 0.04 0.27 -0.75 4.63 4.21 1lwyA1 ASP 260 HB2 -0.01 0.23 0.04 -0.04 2.71 2.94 1lwyA1 ASP 260 HB3 0.01 -0.07 0.20 -0.04 2.70 2.80 1lwyA1 LYS 261 H -0.05 0.48 -0.12 -0.55 8.42 8.17 1lwyA1 LYS 261 HA -0.10 0.16 0.83 -0.75 4.32 4.46 1lwyA1 LYS 261 HB2 -0.13 -0.08 -0.15 -0.04 1.87 1.46 1lwyA1 LYS 261 HB3 -0.21 -0.18 0.07 -0.04 1.79 1.42 1lwyA1 LYS 261 HG2 -0.02 0.22 -0.37 -0.04 1.46 1.25 1lwyA1 LYS 261 HG3 0.07 -0.14 -0.06 -0.04 1.46 1.29 1lwyA1 LYS 261 HD2 0.13 -0.34 -0.00 -0.04 1.69 1.43 1lwyA1 LYS 261 HD3 0.00 0.17 -0.07 -0.04 1.68 1.74 1lwyA1 LYS 261 HE2 0.03 -0.15 -0.18 -0.04 2.99 2.65 1lwyA1 LYS 261 HE3 0.04 -0.11 -0.41 -0.04 2.99 2.46 1lwyA1 PRO 262 HA 0.15 0.11 0.42 -0.51 4.44 4.61 1lwyA1 PRO 262 HB2 -1.03 -0.03 0.12 -0.04 2.28 1.31 1lwyA1 PRO 262 HB3 -0.39 0.04 0.10 -0.04 2.02 1.74 1lwyA1 PRO 262 HG2 -0.48 0.09 0.08 -0.04 2.03 1.67 1lwyA1 PRO 262 HG3 -0.68 0.03 0.03 -0.04 2.03 1.36 1lwyA1 PRO 262 HD2 -0.16 0.19 0.17 -0.04 3.68 3.84 1lwyA1 PRO 262 HD3 -0.10 0.14 -0.31 -0.04 3.65 3.33 1lwyA1 GLN 263 H -0.25 0.04 -0.45 -0.55 8.47 7.26 1lwyA1 GLN 263 HA -0.07 -0.03 0.60 -0.75 4.36 4.11 1lwyA1 GLN 263 HB2 -0.07 -0.01 0.08 -0.04 2.15 2.11 1lwyA1 GLN 263 HB3 -0.11 0.13 0.10 -0.04 2.02 2.10 1lwyA1 GLN 263 HG2 -0.64 0.02 -0.34 -0.04 2.40 1.40 1lwyA1 GLN 263 HG3 -0.07 -0.04 -0.07 -0.04 2.39 2.17 1lwyA1 GLN 263 HE21 0.01 0.02 0.06 -0.04 6.97 7.02 1lwyA1 GLN 263 HE22 0.08 -0.04 0.01 -0.04 7.69 7.70 1lwyA1 ALA 264 H -0.36 0.52 -0.17 -0.55 8.40 7.84 1lwyA1 ALA 264 HA -0.46 -0.02 0.44 -0.75 4.34 3.54 1lwyA1 ALA 264 HB3 -0.29 -0.00 0.05 -0.04 1.41 1.12 1lwyA1 VAL 265 H 0.00 0.12 0.07 -0.55 8.24 7.88 1lwyA1 VAL 265 HA -0.05 0.27 0.83 -0.75 4.13 4.42 1lwyA1 VAL 265 HB 0.04 -0.06 0.12 -0.04 2.12 2.18 1lwyA1 VAL 265 HG13 0.01 -0.01 -0.25 -0.04 0.97 0.68 1lwyA1 VAL 265 HG23 0.05 0.07 -0.41 -0.04 0.95 0.62 1lwyA1 PRO 266 HA 0.03 -0.01 0.43 -0.51 4.44 4.37 1lwyA1 PRO 266 HB2 -0.10 -0.02 0.01 -0.04 2.28 2.13 1lwyA1 PRO 266 HB3 -0.08 0.08 0.01 -0.04 2.02 1.98 1lwyA1 PRO 266 HG2 -0.23 0.10 -0.05 -0.04 2.03 1.81 1lwyA1 PRO 266 HG3 -0.15 0.01 -0.37 -0.04 2.03 1.48 1lwyA1 PRO 266 HD2 -0.13 0.10 0.09 -0.04 3.68 3.69 1lwyA1 PRO 266 HD3 -0.11 0.35 -0.01 -0.04 3.65 3.83 1lwyA1 VAL 267 H 0.09 0.12 0.18 -0.55 8.24 8.09 1lwyA1 VAL 267 HA 0.13 0.12 0.72 -0.75 4.13 4.34 1lwyA1 VAL 267 HB 0.16 -0.08 0.13 -0.04 2.12 2.30 1lwyA1 VAL 267 HG13 0.36 -0.03 -0.14 -0.04 0.97 1.12 1lwyA1 VAL 267 HG23 0.05 0.11 -0.05 -0.04 0.95 1.02 1lwyA1 ASP 268 H 0.26 0.13 0.15 -0.55 8.40 8.39 1lwyA1 ASP 268 HA 0.21 0.19 0.70 -0.75 4.63 4.97 1lwyA1 ASP 268 HB2 0.22 -0.05 0.19 -0.04 2.71 3.03 1lwyA1 ASP 268 HB3 0.19 0.14 -0.19 -0.04 2.70 2.79 1lwyA1 VAL 269 H 0.17 0.22 0.16 -0.55 8.24 8.24 1lwyA1 VAL 269 HA 0.15 0.11 0.44 -0.75 4.13 4.08 1lwyA1 VAL 269 HB 0.02 0.03 0.13 -0.04 2.12 2.26 1lwyA1 VAL 269 HG13 -0.02 0.01 0.11 -0.04 0.97 1.03 1lwyA1 VAL 269 HG23 -0.06 0.03 -0.08 -0.04 0.95 0.80 1lwyA1 HIS 270 H 0.28 0.10 -0.07 -0.55 8.41 8.18 1lwyA1 HIS 270 HA 0.16 0.14 0.41 -0.75 4.63 4.59 1lwyA1 HIS 270 HB2 0.38 -0.06 0.07 -0.04 3.26 3.61 1lwyA1 HIS 270 HB3 0.05 0.11 -0.07 -0.04 3.20 3.25 1lwyA1 HIS 270 HD2 0.28 -0.04 0.03 -0.04 6.97 7.19 1lwyA1 HIS 270 HE1 -0.10 0.10 -0.05 -0.04 7.75 7.66 1lwyA1 MET 271 H 0.34 0.03 -0.20 -0.55 8.47 8.10 1lwyA1 MET 271 HA 0.17 0.13 0.38 -0.75 4.52 4.44 1lwyA1 MET 271 HB2 0.19 -0.12 0.09 -0.04 2.15 2.26 1lwyA1 MET 271 HB3 0.11 0.06 -0.00 -0.04 2.03 2.15 1lwyA1 MET 271 HG2 0.20 -0.09 0.05 -0.04 2.63 2.75 1lwyA1 MET 271 HG3 -0.00 0.19 -0.01 -0.04 2.56 2.70 1lwyA1 MET 271 HE3 -0.48 0.00 -0.03 -0.04 2.10 1.55 1lwyA1 TRP 272 H 0.45 0.31 -0.36 -0.55 7.97 7.82 1lwyA1 TRP 272 HA 0.10 0.05 0.42 -0.75 4.62 4.43 1lwyA1 TRP 272 HB2 0.10 0.08 0.17 -0.04 3.23 3.54 1lwyA1 TRP 272 HB3 0.12 0.03 -0.06 -0.04 3.23 3.27 1lwyA1 TRP 272 HD1 0.08 0.16 -0.08 -0.04 7.22 7.34 1lwyA1 TRP 272 HE1 0.06 -0.08 -0.12 -0.04 10.20 10.01 1lwyA1 TRP 272 HE3 0.17 0.04 -0.05 -0.04 7.59 7.71 1lwyA1 TRP 272 HZ2 0.17 -0.18 -0.40 -0.04 7.44 6.99 1lwyA1 TRP 272 HZ3 0.23 0.19 -0.10 -0.04 7.13 7.41 1lwyA1 TRP 272 HH2 0.28 0.07 -0.41 -0.04 7.19 7.08 1lwyA1 HIS 273 H 0.39 0.49 -0.06 -0.55 8.41 8.68 1lwyA1 HIS 273 HA 0.18 0.04 0.45 -0.75 4.63 4.55 1lwyA1 HIS 273 HB2 0.11 0.02 0.15 -0.04 3.26 3.49 1lwyA1 HIS 273 HB3 0.12 0.10 0.15 -0.04 3.20 3.53 1lwyA1 HIS 273 HD2 0.10 -0.03 0.09 -0.04 6.97 7.08 1lwyA1 HIS 273 HE1 0.04 0.03 -0.01 -0.04 7.75 7.76 1lwyA1 ILE 274 H 0.22 0.59 -0.11 -0.55 8.25 8.40 1lwyA1 ILE 274 HA 0.01 0.03 0.35 -0.75 4.18 3.82 1lwyA1 ILE 274 HB 0.20 0.02 0.13 -0.04 1.89 2.20 1lwyA1 ILE 274 HG12 0.08 0.01 -0.03 -0.04 1.49 1.50 1lwyA1 ILE 274 HG13 0.14 0.11 0.04 -0.04 1.21 1.46 1lwyA1 ILE 274 HG23 0.32 -0.01 -0.22 -0.04 0.93 0.98 1lwyA1 ILE 274 HD13 0.09 -0.03 -0.26 -0.04 0.88 0.64 1lwyA1 ALA 275 H 0.18 0.61 -0.19 -0.55 8.40 8.46 1lwyA1 ALA 275 HA 0.24 0.01 0.37 -0.75 4.34 4.21 1lwyA1 ALA 275 HB3 -0.32 0.02 0.06 -0.04 1.41 1.13 1lwyA1 GLN 276 H 0.14 0.54 -0.17 -0.55 8.47 8.43 1lwyA1 GLN 276 HA -0.00 0.06 0.52 -0.75 4.36 4.19 1lwyA1 GLN 276 HB2 0.21 0.03 0.20 -0.04 2.15 2.54 1lwyA1 GLN 276 HB3 0.11 -0.04 0.05 -0.04 2.02 2.10 1lwyA1 GLN 276 HG2 0.13 0.15 0.04 -0.04 2.40 2.68 1lwyA1 GLN 276 HG3 0.28 0.15 0.10 -0.04 2.39 2.88 1lwyA1 GLN 276 HE21 0.33 -0.06 0.02 -0.04 6.97 7.23 1lwyA1 GLN 276 HE22 0.35 0.09 0.04 -0.04 7.69 8.12 1lwyA1 ARG 277 H 0.01 0.78 0.05 -0.55 8.46 8.75 1lwyA1 ARG 277 HA -0.01 0.06 0.52 -0.75 4.34 4.14 1lwyA1 ARG 277 HB2 -0.22 -0.04 0.11 -0.04 1.90 1.71 1lwyA1 ARG 277 HB3 -0.23 0.03 0.11 -0.04 1.80 1.67 1lwyA1 ARG 277 HG2 -0.09 0.02 -0.15 -0.04 1.67 1.40 1lwyA1 ARG 277 HG3 -0.05 -0.04 0.04 -0.04 1.67 1.58 1lwyA1 ARG 277 HD2 -0.06 -0.02 -0.03 -0.04 3.22 3.06 1lwyA1 ARG 277 HD3 -0.33 -0.03 -0.03 -0.04 3.22 2.78 1lwyA1 ASP 278 H -0.05 0.66 0.00 -0.55 8.40 8.47 1lwyA1 ASP 278 HA -0.32 0.20 0.85 -0.75 4.63 4.60 1lwyA1 ASP 278 HB2 -0.37 0.10 0.04 -0.04 2.71 2.44 1lwyA1 ASP 278 HB3 -1.56 -0.08 0.07 -0.04 2.70 1.09 1lwyA1 TYR 279 H 0.08 0.29 -0.09 -0.55 8.29 8.03 1lwyA1 TYR 279 HA 0.01 0.18 0.91 -0.75 4.56 4.90 1lwyA1 TYR 279 HB2 0.02 0.06 0.09 -0.04 3.06 3.19 1lwyA1 TYR 279 HB3 0.14 -0.03 0.12 -0.04 2.98 3.16 1lwyA1 TYR 279 HD2 0.11 0.06 -0.06 -0.04 7.15 7.22 1lwyA1 TYR 279 HE2 0.24 -0.04 -0.10 -0.04 6.85 6.91 1lwyA1 SER 280 H 0.01 0.17 -0.12 -0.55 8.46 7.98 1lwyA1 SER 280 HA -0.06 0.19 0.39 -0.75 4.49 4.26 1lwyA1 SER 280 HB2 0.01 0.13 0.03 -0.04 3.95 4.08 1lwyA1 SER 280 HB3 0.02 -0.07 0.18 -0.04 3.93 4.01 1lwyA1 TRP 281 H 0.04 0.37 -0.21 -0.55 7.97 7.62 1lwyA1 TRP 281 HA -0.41 0.10 0.42 -0.75 4.62 3.98 1lwyA1 TRP 281 HB2 -0.68 0.03 -0.06 -0.04 3.23 2.48 1lwyA1 TRP 281 HB3 -0.52 -0.10 -0.22 -0.04 3.23 2.34 1lwyA1 TRP 281 HD1 -2.02 0.05 -0.03 -0.04 7.22 5.18 1lwyA1 TRP 281 HE1 -0.68 -0.04 -0.06 -0.04 10.20 9.38 1lwyA1 TRP 281 HE3 -0.63 0.03 -0.38 -0.04 7.59 6.56 1lwyA1 TRP 281 HZ2 -0.26 -0.10 -0.24 -0.04 7.44 6.80 1lwyA1 TRP 281 HZ3 -1.15 -0.02 -0.19 -0.04 7.13 5.73 1lwyA1 TRP 281 HH2 -0.24 -0.05 -0.09 -0.04 7.19 6.77 1lwyA1 HIS 282 H -1.48 0.26 0.16 -0.55 8.41 6.81 1lwyA1 HIS 282 HA -0.66 0.13 0.61 -0.75 4.63 3.96 1lwyA1 HIS 282 HB2 -0.44 -0.04 -0.00 -0.04 3.26 2.74 1lwyA1 HIS 282 HB3 -0.36 0.07 0.02 -0.04 3.20 2.89 1lwyA1 HIS 282 HD2 -0.15 0.05 -0.11 -0.04 6.97 6.71 1lwyA1 HIS 282 HE1 0.01 -0.08 -0.00 -0.04 7.75 7.63 1lwyA1 PRO 283 HA -0.67 -0.07 0.43 -0.51 4.44 3.63 1lwyA1 PRO 283 HB2 -0.06 0.23 -0.06 -0.04 2.28 2.35 1lwyA1 PRO 283 HB3 0.06 -0.18 0.02 -0.04 2.02 1.88 1lwyA1 PRO 283 HG2 0.27 0.12 -0.07 -0.04 2.03 2.31 1lwyA1 PRO 283 HG3 0.21 -0.05 -0.07 -0.04 2.03 2.08 1lwyA1 PRO 283 HD2 -0.10 0.15 0.17 -0.04 3.68 3.87 1lwyA1 PRO 283 HD3 -0.28 0.15 0.11 -0.04 3.65 3.59 1lwyA1 THR 284 H -0.14 -0.10 0.22 -0.55 8.28 7.71 1lwyA1 THR 284 HA -0.14 0.33 1.00 -0.75 4.39 4.83 1lwyA1 THR 284 HB -0.08 0.01 0.01 -0.04 4.32 4.22 1lwyA1 THR 284 HG23 -0.21 0.06 -0.09 -0.04 1.22 0.94 1lwyA1 THR 285 H -0.01 0.02 0.17 -0.55 8.28 7.92 1lwyA1 THR 285 HA -0.01 0.17 0.48 -0.75 4.39 4.28 1lwyA1 THR 285 HB 0.02 0.02 0.14 -0.04 4.32 4.45 1lwyA1 THR 285 HG23 0.02 0.01 0.05 -0.04 1.22 1.26 1lwyA1 SER 286 H -0.00 0.02 -0.53 -0.55 8.46 7.41 1lwyA1 SER 286 HA 0.03 0.17 0.86 -0.75 4.49 4.79 1lwyA1 SER 286 HB2 0.08 -0.04 -0.18 -0.04 3.95 3.78 1lwyA1 SER 286 HB3 0.08 0.04 -0.10 -0.04 3.93 3.91 1lwyA1 GLN 287 H 0.02 0.02 0.11 -0.55 8.47 8.08 1lwyA1 GLN 287 HA -0.01 0.24 0.57 -0.75 4.36 4.41 1lwyA1 GLN 287 HB2 0.00 -0.02 -0.07 -0.04 2.15 2.03 1lwyA1 GLN 287 HB3 -0.00 0.06 0.04 -0.04 2.02 2.08 1lwyA1 GLN 287 HG2 0.00 0.03 0.02 -0.04 2.40 2.42 1lwyA1 GLN 287 HG3 0.01 0.05 0.02 -0.04 2.39 2.43 1lwyA1 GLN 287 HE21 0.02 -0.04 0.06 -0.04 6.97 6.96 1lwyA1 GLN 287 HE22 0.01 0.07 0.01 -0.04 7.69 7.74 1lwyA1 ALA 288 H 0.04 -0.10 0.01 -0.55 8.40 7.80 1lwyA1 ALA 288 HA 0.02 0.06 0.44 -0.75 4.34 4.11 1lwyA1 ALA 288 HB3 0.05 -0.02 0.05 -0.04 1.41 1.45 1lwyA1 LYS 289 H 0.03 0.09 0.17 -0.55 8.42 8.15 1lwyA1 LYS 289 HA 0.09 0.25 0.76 -0.75 4.32 4.67 1lwyA1 LYS 289 HB2 0.06 0.03 0.16 -0.04 1.87 2.08 1lwyA1 LYS 289 HB3 0.01 0.08 0.06 -0.04 1.79 1.90 1lwyA1 LYS 289 HG2 0.01 -0.10 0.09 -0.04 1.46 1.43 1lwyA1 LYS 289 HG3 0.03 -0.00 -0.12 -0.04 1.46 1.32 1lwyA1 LYS 289 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 1lwyA1 LYS 289 HD3 -0.01 0.03 0.03 -0.04 1.68 1.69 1lwyA1 LYS 289 HE2 -0.00 0.01 0.00 -0.04 2.99 2.95 1lwyA1 LYS 289 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.92 1lwyA1 GLY 290 H 0.03 -0.04 -0.16 -0.55 8.43 7.73 1lwyA1 GLY 290 HA2 -0.17 0.28 0.85 -0.51 4.01 4.46 1lwyA1 GLY 290 HA3 -0.15 0.03 0.26 -0.51 4.01 3.64 1lwyA1 PRO 291 HA -0.32 -0.03 0.38 -0.51 4.44 3.95 1lwyA1 PRO 291 HB2 -0.39 0.02 0.03 -0.04 2.28 1.90 1lwyA1 PRO 291 HB3 -0.57 0.01 -0.00 -0.04 2.02 1.41 1lwyA1 PRO 291 HG2 -0.81 0.04 0.03 -0.04 2.03 1.25 1lwyA1 PRO 291 HG3 -2.91 0.07 0.00 -0.04 2.03 -0.85 1lwyA1 PRO 291 HD2 -0.46 0.10 0.16 -0.04 3.68 3.44 1lwyA1 PRO 291 HD3 -0.88 0.20 0.18 -0.04 3.65 3.11 1lwyA1 SER 292 H 0.15 0.20 0.26 -0.55 8.46 8.52 1lwyA1 SER 292 HA 0.01 0.20 0.50 -0.75 4.49 4.45 1lwyA1 SER 292 HB2 0.04 0.05 0.18 -0.04 3.95 4.18 1lwyA1 SER 292 HB3 0.02 0.22 -0.21 -0.04 3.93 3.92 1lwyA1 PRO 293 HA 0.09 0.08 0.49 -0.51 4.44 4.59 1lwyA1 PRO 293 HB2 0.05 0.09 0.03 -0.04 2.28 2.41 1lwyA1 PRO 293 HB3 0.05 0.07 0.14 -0.04 2.02 2.24 1lwyA1 PRO 293 HG2 0.04 -0.02 0.14 -0.04 2.03 2.15 1lwyA1 PRO 293 HG3 0.03 0.13 0.11 -0.04 2.03 2.26 1lwyA1 PRO 293 HD2 0.03 0.14 0.26 -0.04 3.68 4.07 1lwyA1 PRO 293 HD3 0.03 0.18 0.16 -0.04 3.65 3.99 1lwyA1 GLN 294 H 0.08 0.12 -0.16 -0.55 8.47 7.96 1lwyA1 GLN 294 HA 0.08 0.17 0.52 -0.75 4.36 4.37 1lwyA1 GLN 294 HB2 0.07 0.07 -0.01 -0.04 2.15 2.24 1lwyA1 GLN 294 HB3 0.06 0.07 0.08 -0.04 2.02 2.19 1lwyA1 GLN 294 HG2 0.08 -0.08 0.08 -0.04 2.40 2.44 1lwyA1 GLN 294 HG3 0.11 0.01 0.02 -0.04 2.39 2.49 1lwyA1 GLN 294 HE21 0.03 0.05 0.06 -0.04 6.97 7.07 1lwyA1 GLN 294 HE22 0.04 0.05 0.04 -0.04 7.69 7.78 1lwyA1 THR 295 H 0.19 0.08 -0.10 -0.55 8.28 7.90 1lwyA1 THR 295 HA 0.30 0.05 0.36 -0.75 4.39 4.35 1lwyA1 THR 295 HB 0.78 0.06 -0.10 -0.04 4.32 5.03 1lwyA1 THR 295 HG23 0.24 0.01 -0.08 -0.04 1.22 1.34 1lwyA1 ASN 296 H 0.28 0.62 -0.13 -0.55 8.53 8.75 1lwyA1 ASN 296 HA 0.41 0.05 0.40 -0.75 4.76 4.87 1lwyA1 ASN 296 HB2 0.18 0.09 0.10 -0.04 2.88 3.20 1lwyA1 ASN 296 HB3 0.21 -0.01 -0.02 -0.04 2.79 2.93 1lwyA1 ASN 296 HD21 0.08 -0.02 -0.15 -0.04 7.03 6.90 1lwyA1 ASN 296 HD22 0.12 -0.02 -0.18 -0.04 7.74 7.62 1lwyA1 LYS 297 H 0.13 0.35 -0.31 -0.55 8.42 8.03 1lwyA1 LYS 297 HA 0.04 0.03 0.42 -0.75 4.32 4.06 1lwyA1 LYS 297 HB2 0.05 0.11 0.20 -0.04 1.87 2.19 1lwyA1 LYS 297 HB3 0.06 0.12 0.21 -0.04 1.79 2.14 1lwyA1 LYS 297 HG2 0.01 -0.03 -0.14 -0.04 1.46 1.26 1lwyA1 LYS 297 HG3 -0.03 -0.02 0.05 -0.04 1.46 1.42 1lwyA1 LYS 297 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 1lwyA1 LYS 297 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 1lwyA1 LYS 297 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.92 1lwyA1 LYS 297 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.89 1lwyA1 GLU 298 H 0.12 0.52 -0.08 -0.55 8.60 8.62 1lwyA1 GLU 298 HA 0.07 0.02 0.41 -0.75 4.29 4.04 1lwyA1 GLU 298 HB2 0.15 0.02 0.09 -0.04 2.09 2.31 1lwyA1 GLU 298 HB3 0.30 0.09 0.13 -0.04 1.99 2.48 1lwyA1 GLU 298 HG2 0.44 0.07 -0.13 -0.04 2.34 2.68 1lwyA1 GLU 298 HG3 0.16 0.02 0.07 -0.04 2.34 2.55 1lwyA1 LEU 299 H -0.09 0.59 -0.23 -0.55 8.37 8.09 1lwyA1 LEU 299 HA -1.14 0.02 0.34 -0.75 4.35 2.82 1lwyA1 LEU 299 HB2 -0.62 0.14 0.11 -0.04 1.64 1.23 1lwyA1 LEU 299 HB3 -0.41 0.03 -0.06 -0.04 1.64 1.16 1lwyA1 LEU 299 HG -2.44 0.01 -0.08 -0.04 1.64 -0.90 1lwyA1 LEU 299 HD13 -0.96 -0.00 -0.18 -0.04 0.93 -0.25 1lwyA1 LEU 299 HD23 -1.64 -0.01 -0.01 -0.04 0.89 -0.81 1lwyA1 GLY 300 H -0.07 0.44 -0.23 -0.55 8.43 8.02 1lwyA1 GLY 300 HA2 0.04 0.04 0.42 -0.51 4.01 4.00 1lwyA1 GLY 300 HA3 0.01 0.07 0.33 -0.51 4.01 3.91 1lwyA1 ASN 301 H -0.03 0.45 -0.11 -0.55 8.53 8.29 1lwyA1 ASN 301 HA -0.02 0.02 0.44 -0.75 4.76 4.45 1lwyA1 ASN 301 HB2 0.01 0.11 0.16 -0.04 2.88 3.12 1lwyA1 ASN 301 HB3 -0.00 -0.04 0.04 -0.04 2.79 2.75 1lwyA1 ASN 301 HD21 0.00 -0.05 -0.05 -0.04 7.03 6.89 1lwyA1 ASN 301 HD22 0.02 -0.04 -0.02 -0.04 7.74 7.66 1lwyA1 PHE 302 H -0.09 0.53 -0.19 -0.55 8.34 8.04 1lwyA1 PHE 302 HA -0.23 0.01 0.39 -0.75 4.62 4.04 1lwyA1 PHE 302 HB2 -0.25 -0.03 0.08 -0.04 3.15 2.91 1lwyA1 PHE 302 HB3 -0.99 0.17 0.19 -0.04 3.06 2.40 1lwyA1 PHE 302 HD2 -1.12 -0.00 -0.03 -0.04 7.28 6.09 1lwyA1 PHE 302 HE2 -0.66 0.01 -0.04 -0.04 7.38 6.64 1lwyA1 PHE 302 HZ -0.26 0.05 -0.03 -0.04 7.32 7.04 1lwyA1 PHE 303 H -0.42 0.54 -0.10 -0.55 8.34 7.80 1lwyA1 PHE 303 HA -1.26 0.02 0.43 -0.75 4.62 3.06 1lwyA1 PHE 303 HB2 -0.31 0.12 0.11 -0.04 3.15 3.03 1lwyA1 PHE 303 HB3 -0.43 -0.02 -0.02 -0.04 3.06 2.55 1lwyA1 PHE 303 HD2 -1.10 0.01 -0.06 -0.04 7.28 6.09 1lwyA1 PHE 303 HE2 -0.53 -0.03 -0.09 -0.04 7.38 6.69 1lwyA1 PHE 303 HZ -0.18 -0.01 -0.05 -0.04 7.32 7.04 1lwyA1 ARG 304 H -0.14 0.40 -0.32 -0.55 8.46 7.84 1lwyA1 ARG 304 HA -0.01 0.04 0.55 -0.75 4.34 4.17 1lwyA1 ARG 304 HB2 -0.04 0.07 0.20 -0.04 1.90 2.09 1lwyA1 ARG 304 HB3 -0.02 -0.06 -0.03 -0.04 1.80 1.65 1lwyA1 ARG 304 HG2 0.01 -0.03 0.09 -0.04 1.67 1.70 1lwyA1 ARG 304 HG3 0.01 0.06 0.04 -0.04 1.67 1.73 1lwyA1 ARG 304 HD2 0.04 -0.08 -0.03 -0.04 3.22 3.11 1lwyA1 ARG 304 HD3 -0.00 0.05 -0.04 -0.04 3.22 3.18 1lwyA1 SER 305 H -0.23 0.59 -0.06 -0.55 8.46 8.22 1lwyA1 SER 305 HA -0.08 -0.01 0.43 -0.75 4.49 4.08 1lwyA1 SER 305 HB2 -0.24 0.11 0.15 -0.04 3.95 3.93 1lwyA1 SER 305 HB3 -0.11 -0.05 0.06 -0.04 3.93 3.78 1lwyA1 LEU 306 H -0.58 0.33 -0.29 -0.55 8.37 7.28 1lwyA1 LEU 306 HA -0.33 0.08 0.51 -0.75 4.35 3.85 1lwyA1 LEU 306 HB2 -1.22 0.11 0.12 -0.04 1.64 0.61 1lwyA1 LEU 306 HB3 -1.37 0.02 0.10 -0.04 1.64 0.35 1lwyA1 LEU 306 HG -0.74 -0.04 0.00 -0.04 1.64 0.83 1lwyA1 LEU 306 HD13 -0.95 -0.03 -0.08 -0.04 0.93 -0.17 1lwyA1 LEU 306 HD23 -0.15 -0.01 0.05 -0.04 0.89 0.74 1lwyA1 TRP 307 H -0.24 0.50 0.01 -0.55 7.97 7.69 1lwyA1 TRP 307 HA -0.02 0.24 0.94 -0.75 4.62 5.03 1lwyA1 TRP 307 HB2 -0.20 0.05 0.08 -0.04 3.23 3.11 1lwyA1 TRP 307 HB3 -0.35 -0.10 -0.02 -0.04 3.23 2.72 1lwyA1 TRP 307 HD1 -0.19 0.12 -0.14 -0.04 7.22 6.97 1lwyA1 TRP 307 HE1 0.04 -0.06 -0.08 -0.04 10.20 10.07 1lwyA1 TRP 307 HE3 -0.30 0.05 0.03 -0.04 7.59 7.33 1lwyA1 TRP 307 HZ2 0.16 -0.03 -0.10 -0.04 7.44 7.43 1lwyA1 TRP 307 HZ3 -0.65 -0.02 -0.06 -0.04 7.13 6.36 1lwyA1 TRP 307 HH2 -0.59 -0.03 -0.10 -0.04 7.19 6.42 1lwyA1 GLY 308 H 0.11 0.52 0.06 -0.55 8.43 8.57 1lwyA1 GLY 308 HA2 0.13 0.08 0.31 -0.51 4.01 4.02 1lwyA1 GLY 308 HA3 0.27 0.17 0.81 -0.51 4.01 4.76 1lwyA1 PRO 309 HA 0.03 0.03 0.39 -0.51 4.44 4.38 1lwyA1 PRO 309 HB2 0.23 0.04 0.00 -0.04 2.28 2.51 1lwyA1 PRO 309 HB3 0.03 0.02 0.09 -0.04 2.02 2.12 1lwyA1 PRO 309 HG2 0.03 0.05 0.08 -0.04 2.03 2.16 1lwyA1 PRO 309 HG3 0.04 0.03 0.09 -0.04 2.03 2.15 1lwyA1 PRO 309 HD2 0.12 0.16 0.20 -0.04 3.68 4.12 1lwyA1 PRO 309 HD3 0.10 0.15 0.23 -0.04 3.65 4.09 1lwyA1 TYR 310 H 0.41 0.20 -0.48 -0.55 8.29 7.87 1lwyA1 TYR 310 HA 0.05 0.25 0.77 -0.75 4.56 4.87 1lwyA1 TYR 310 HB2 0.24 0.05 0.01 -0.04 3.06 3.32 1lwyA1 TYR 310 HB3 0.23 -0.07 0.18 -0.04 2.98 3.29 1lwyA1 TYR 310 HD2 -0.92 -0.06 -0.12 -0.04 7.15 6.02 1lwyA1 TYR 310 HE2 -0.62 0.02 -0.03 -0.04 6.85 6.17 1lwyA1 ALA 311 H 0.17 0.44 -0.32 -0.55 8.40 8.14 1lwyA1 ALA 311 HA 0.17 -0.02 0.26 -0.75 4.34 3.99 1lwyA1 ALA 311 HB3 0.17 0.05 -0.03 -0.04 1.41 1.57 1lwyA1 GLY 312 H 0.07 0.53 -0.21 -0.55 8.43 8.28 1lwyA1 GLY 312 HA2 -0.04 -0.02 0.37 -0.51 4.01 3.80 1lwyA1 GLY 312 HA3 0.00 0.22 0.19 -0.51 4.01 3.91 1lwyA1 TRP 313 H 0.49 0.32 -0.19 -0.55 7.97 8.04 1lwyA1 TRP 313 HA -0.06 0.05 0.41 -0.75 4.62 4.26 1lwyA1 TRP 313 HB2 0.47 0.18 0.17 -0.04 3.23 4.00 1lwyA1 TRP 313 HB3 0.42 -0.02 -0.01 -0.04 3.23 3.59 1lwyA1 TRP 313 HD1 -0.03 0.04 0.09 -0.04 7.22 7.28 1lwyA1 TRP 313 HE1 -0.08 0.02 0.01 -0.04 10.20 10.11 1lwyA1 TRP 313 HE3 0.26 0.04 0.04 -0.04 7.59 7.88 1lwyA1 TRP 313 HZ2 0.05 0.03 -0.01 -0.04 7.44 7.47 1lwyA1 TRP 313 HZ3 0.07 0.08 0.05 -0.04 7.13 7.30 1lwyA1 TRP 313 HH2 0.05 0.14 0.06 -0.04 7.19 7.39 1lwyA1 ALA 314 H -0.61 0.41 -0.14 -0.55 8.40 7.51 1lwyA1 ALA 314 HA -1.69 0.03 0.37 -0.75 4.34 2.30 1lwyA1 ALA 314 HB3 -2.81 0.02 0.03 -0.04 1.41 -1.39 1lwyA1 GLN 315 H -0.46 0.55 -0.34 -0.55 8.47 7.68 1lwyA1 GLN 315 HA -0.33 -0.06 0.34 -0.75 4.36 3.55 1lwyA1 GLN 315 HB2 -0.07 -0.01 0.07 -0.04 2.15 2.10 1lwyA1 GLN 315 HB3 -0.17 0.34 0.19 -0.04 2.02 2.34 1lwyA1 GLN 315 HG2 -0.12 -0.14 -0.06 -0.04 2.40 2.05 1lwyA1 GLN 315 HG3 -0.12 -0.03 -0.05 -0.04 2.39 2.14 1lwyA1 GLN 315 HE21 -0.53 0.04 -0.13 -0.04 6.97 6.31 1lwyA1 GLN 315 HE22 -0.15 -0.13 -0.13 -0.04 7.69 7.24 1lwyA1 ALA 316 H -0.23 0.45 -0.31 -0.55 8.40 7.77 1lwyA1 ALA 316 HA -0.11 -0.04 0.33 -0.75 4.34 3.76 1lwyA1 ALA 316 HB3 -0.17 0.07 0.00 -0.04 1.41 1.27 1lwyA1 VAL 317 H -0.22 0.38 -0.35 -0.55 8.24 7.51 1lwyA1 VAL 317 HA -0.04 0.06 0.41 -0.75 4.13 3.81 1lwyA1 VAL 317 HB -0.18 0.10 0.16 -0.04 2.12 2.16 1lwyA1 VAL 317 HG13 -0.31 -0.00 -0.08 -0.04 0.97 0.54 1lwyA1 VAL 317 HG23 0.11 0.02 0.06 -0.04 0.95 1.10 1lwyA1 LEU 318 H -0.23 0.41 -0.06 -0.55 8.37 7.95 1lwyA1 LEU 318 HA -0.23 0.06 0.40 -0.75 4.35 3.83 1lwyA1 LEU 318 HB2 -0.04 0.06 0.05 -0.04 1.64 1.67 1lwyA1 LEU 318 HB3 0.04 -0.05 -0.04 -0.04 1.64 1.55 1lwyA1 LEU 318 HG -0.14 0.11 -0.01 -0.04 1.64 1.56 1lwyA1 LEU 318 HD13 0.58 -0.02 -0.09 -0.04 0.93 1.36 1lwyA1 LEU 318 HD23 -0.22 -0.01 -0.09 -0.04 0.89 0.52 1lwyA1 PHE 319 H 0.01 0.72 -0.11 -0.55 8.34 8.41 1lwyA1 PHE 319 HA -0.13 -0.08 0.35 -0.75 4.62 4.00 1lwyA1 PHE 319 HB2 -0.12 0.01 0.02 -0.04 3.15 3.01 1lwyA1 PHE 319 HB3 -0.15 0.12 0.11 -0.04 3.06 3.09 1lwyA1 PHE 319 HD2 -0.08 0.01 -0.11 -0.04 7.28 7.06 1lwyA1 PHE 319 HE2 0.04 -0.02 -0.03 -0.04 7.38 7.33 1lwyA1 PHE 319 HZ 0.03 -0.07 -0.02 -0.04 7.32 7.22 1lwyA1 SER 320 H 0.02 0.70 -0.09 -0.55 8.46 8.55 1lwyA1 SER 320 HA -0.07 -0.01 0.42 -0.75 4.49 4.07 1lwyA1 SER 320 HB2 -0.06 0.09 0.18 -0.04 3.95 4.12 1lwyA1 SER 320 HB3 -0.01 -0.04 0.08 -0.04 3.93 3.91 1lwyA1 ALA 321 H -0.37 0.53 -0.20 -0.55 8.40 7.81 1lwyA1 ALA 321 HA -1.19 0.02 0.42 -0.75 4.34 2.84 1lwyA1 ALA 321 HB3 -1.09 0.01 0.06 -0.04 1.41 0.35 1lwyA1 ASP 322 H -0.31 0.47 -0.38 -0.55 8.40 7.64 1lwyA1 ASP 322 HA -0.13 0.04 0.43 -0.75 4.63 4.22 1lwyA1 ASP 322 HB2 -0.11 0.09 0.06 -0.04 2.71 2.72 1lwyA1 ASP 322 HB3 -0.30 0.02 0.07 -0.04 2.70 2.46 1lwyA1 LEU 323 H -0.35 0.45 -0.33 -0.55 8.37 7.60 1lwyA1 LEU 323 HA -0.21 -0.08 0.46 -0.75 4.35 3.76 1lwyA1 LEU 323 HB2 -0.33 0.20 0.22 -0.04 1.64 1.69 1lwyA1 LEU 323 HB3 -0.11 0.01 0.00 -0.04 1.64 1.51 1lwyA1 LEU 323 HG -0.09 -0.10 0.04 -0.04 1.64 1.46 1lwyA1 LEU 323 HD13 -0.77 -0.02 -0.01 -0.04 0.93 0.08 1lwyA1 LEU 323 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.83 1lwyA1 ARG 324 H -0.11 0.37 -0.25 -0.55 8.46 7.93 1lwyA1 ARG 324 HA 0.05 -0.01 0.45 -0.75 4.34 4.07 1lwyA1 ARG 324 HB2 0.10 0.14 0.19 -0.04 1.90 2.29 1lwyA1 ARG 324 HB3 0.17 -0.05 0.16 -0.04 1.80 2.04 1lwyA1 ARG 324 HG2 0.28 -0.03 0.02 -0.04 1.67 1.90 1lwyA1 ARG 324 HG3 0.12 -0.06 0.01 -0.04 1.67 1.70 1lwyA1 ARG 324 HD2 0.02 -0.14 -0.06 -0.04 3.22 3.00 1lwyA1 ARG 324 HD3 0.07 0.18 0.02 -0.04 3.22 3.45 1lwyA1 GLN 325 H 0.03 0.51 0.02 -0.55 8.47 8.48