============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 71 rings ring int. center anis. iso. HIS 14 0.900 -8.262 25.672 15.229 -99.200 -91.000 HIS 27 0.900 10.543 46.049 5.820 -99.200 -91.000 PHE 30 1.000 18.283 50.245 9.884 -99.200 -91.000 PHE 34 1.000 18.040 38.815 8.637 -99.200 -91.000 PHE 57 1.000 5.065 17.536 11.670 -99.200 -91.000 HIS 60 0.900 10.722 14.768 14.343 -99.200 -91.000 PHE 74 1.000 26.133 9.329 25.137 -99.200 -91.000 TYR 81 0.840 29.098 17.410 31.502 -99.200 -91.000 HIS 86 0.900 25.365 15.606 39.360 -99.200 -91.000 TYR 99 0.840 5.743 29.535 47.998 -99.200 -91.000 TRP 121 1.040 -3.808 21.189 31.113 -99.200 -91.000 TRP6 121 1.020 -5.278 19.921 32.454 -99.200 -91.000 PHE 134 1.000 1.504 30.199 37.084 -99.200 -91.000 TYR 155 0.840 1.389 13.370 32.844 -99.200 -91.000 PHE 157 1.000 4.628 13.744 28.205 -99.200 -91.000 PHE 162 1.000 1.021 26.515 20.587 -99.200 -91.000 HIS 188 0.900 6.895 16.478 31.218 -99.200 -91.000 TYR 191 0.840 6.913 14.673 39.269 -99.200 -91.000 PHE 199 1.000 21.667 19.303 37.020 -99.200 -91.000 HIS 204 0.900 19.521 28.079 35.278 -99.200 -91.000 TRP 223 1.040 30.975 37.920 24.543 -99.200 -91.000 TRP6 223 1.020 29.472 36.124 24.807 -99.200 -91.000 PHE 226 1.000 31.149 32.632 29.715 -99.200 -91.000 HIS 229 0.900 38.579 28.945 30.085 -99.200 -91.000 PHE 230 1.000 36.278 29.051 25.625 -99.200 -91.000 TYR 233 0.840 42.531 26.535 26.720 -99.200 -91.000 TRP 237 1.040 38.696 23.534 16.027 -99.200 -91.000 TRP6 237 1.020 40.055 22.755 17.794 -99.200 -91.000 TYR 241 0.840 26.344 19.657 17.581 -99.200 -91.000 PHE 244 1.000 22.923 19.346 20.366 -99.200 -91.000 HIS 248 0.900 20.009 15.932 21.460 -99.200 -91.000 PHE 257 1.000 17.116 12.231 29.603 -99.200 -91.000 PHE 261 1.000 19.477 14.940 35.303 -99.200 -91.000 PHE 265 1.000 26.120 11.512 40.312 -99.200 -91.000 PHE 267 1.000 19.743 14.989 40.159 -99.200 -91.000 HIS 268 0.900 11.243 11.226 44.155 -99.200 -91.000 TRP 273 1.040 8.631 7.347 34.821 -99.200 -91.000 TRP6 273 1.020 6.966 9.015 34.909 -99.200 -91.000 HIS 283 0.900 6.303 15.583 19.266 -99.200 -91.000 TYR 285 0.840 0.666 21.143 12.197 -99.200 -91.000 TYR 314 0.840 25.442 14.434 21.463 -99.200 -91.000 TYR 317 0.840 30.387 8.501 21.204 -99.200 -91.000 HIS 322 0.900 40.613 10.728 15.399 -99.200 -91.000 TYR 323 0.840 42.712 12.686 18.286 -99.200 -91.000 TYR 331 0.840 36.999 18.325 25.598 -99.200 -91.000 TYR 336 0.840 21.912 29.444 26.676 -99.200 -91.000 TYR 346 0.840 46.898 17.775 23.884 -99.200 -91.000 PHE 350 1.000 36.741 19.567 17.376 -99.200 -91.000 HIS 356 0.900 35.321 8.845 15.329 -99.200 -91.000 PHE 357 1.000 30.765 15.585 17.502 -99.200 -91.000 PHE 374 1.000 34.688 21.400 11.903 -99.200 -91.000 HIS 378 0.900 39.484 30.060 12.096 -99.200 -91.000 PHE 385 1.000 28.460 30.329 23.642 -99.200 -91.000 HIS 389 0.900 30.684 38.420 15.270 -99.200 -91.000 PHE 390 1.000 33.316 35.302 22.993 -99.200 -91.000 HIS 391 0.900 34.277 42.524 17.370 -99.200 -91.000 TYR 394 0.840 40.361 48.340 20.031 -99.200 -91.000 PHE 398 1.000 37.333 45.407 31.791 -99.200 -91.000 TYR 399 0.840 38.408 39.093 25.057 -99.200 -91.000 PHE 414 1.000 10.186 42.488 9.548 -99.200 -91.000 HIS 433 0.900 27.870 45.473 24.683 -99.200 -91.000 TYR 439 0.840 23.081 53.496 20.858 -99.200 -91.000 PHE 443 1.000 18.638 51.872 18.902 -99.200 -91.000 PHE 446 1.000 13.453 52.377 15.219 -99.200 -91.000 PHE 450 1.000 8.677 54.663 18.687 -99.200 -91.000 TYR 455 0.840 28.644 54.474 22.845 -99.200 -91.000 TYR 459 0.840 31.829 52.682 27.183 -99.200 -91.000 TRP 462 1.040 29.612 46.266 28.831 -99.200 -91.000 TRP6 462 1.020 31.793 46.938 28.236 -99.200 -91.000 HIS 475 0.900 33.965 58.303 38.250 -99.200 -91.000 HIS 476 0.900 40.086 54.982 42.288 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3klvA1 GLY 1 HA2 0.06 0.03 0.03 -0.51 4.01 3.62 3klvA1 GLY 1 HA3 0.07 0.22 -0.00 -0.51 4.01 3.79 3klvA1 LEU 2 H -0.01 0.83 0.24 -0.55 8.37 8.89 3klvA1 LEU 2 HA -0.00 0.14 0.61 -0.75 4.35 4.34 3klvA1 LEU 2 HB2 -0.01 -0.29 0.08 -0.04 1.64 1.38 3klvA1 LEU 2 HB3 -0.03 -0.00 0.22 -0.04 1.64 1.79 3klvA1 LEU 2 HG -0.04 -0.02 -0.44 -0.04 1.64 1.10 3klvA1 LEU 2 HD13 -0.02 0.01 -0.07 -0.04 0.93 0.81 3klvA1 LEU 2 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.78 3klvA1 ILE 3 H -0.04 0.28 0.09 -0.55 8.25 8.03 3klvA1 ILE 3 HA -0.15 0.17 0.77 -0.75 4.18 4.21 3klvA1 ILE 3 HB -0.06 -0.01 0.16 -0.04 1.89 1.94 3klvA1 ILE 3 HG12 -0.31 -0.02 -0.06 -0.04 1.49 1.06 3klvA1 ILE 3 HG13 -0.03 0.15 0.06 -0.04 1.21 1.35 3klvA1 ILE 3 HG23 -0.14 -0.03 -0.14 -0.04 0.93 0.58 3klvA1 ILE 3 HD13 -0.04 -0.01 0.03 -0.04 0.88 0.82 3klvA1 VAL 4 H -0.09 0.53 0.35 -0.55 8.24 8.48 3klvA1 VAL 4 HA -0.05 0.14 0.71 -0.75 4.13 4.18 3klvA1 VAL 4 HB -0.04 -0.06 0.01 -0.04 2.12 1.99 3klvA1 VAL 4 HG13 -0.04 0.02 -0.10 -0.04 0.97 0.80 3klvA1 VAL 4 HG23 -0.06 0.02 -0.07 -0.04 0.95 0.81 3klvA1 ASP 5 H -0.08 0.35 0.25 -0.55 8.40 8.36 3klvA1 ASP 5 HA -0.06 0.20 0.93 -0.75 4.63 4.95 3klvA1 ASP 5 HB2 -0.05 0.05 -0.17 -0.04 2.71 2.50 3klvA1 ASP 5 HB3 -0.07 -0.11 0.09 -0.04 2.70 2.58 3klvA1 THR 6 H -0.06 0.15 0.05 -0.55 8.28 7.87 3klvA1 THR 6 HA -0.10 0.23 0.90 -0.75 4.39 4.67 3klvA1 THR 6 HB -0.06 -0.03 0.15 -0.04 4.32 4.34 3klvA1 THR 6 HG23 -0.08 -0.00 -0.02 -0.04 1.22 1.07 3klvA1 ARG 7 H -0.06 0.37 0.20 -0.55 8.46 8.42 3klvA1 ARG 7 HA -0.04 0.13 0.71 -0.75 4.34 4.39 3klvA1 ASP 8 H -0.03 0.16 0.19 -0.55 8.40 8.17 3klvA1 ASP 8 HA -0.02 0.30 1.11 -0.75 4.63 5.26 3klvA1 ASP 8 HB2 -0.02 -0.07 0.17 -0.04 2.71 2.75 3klvA1 ASP 8 HB3 -0.02 0.05 0.01 -0.04 2.70 2.70 3klvA1 VAL 9 H -0.03 0.48 0.18 -0.55 8.24 8.32 3klvA1 VAL 9 HA -0.03 0.12 0.89 -0.75 4.13 4.36 3klvA1 VAL 9 HB -0.04 -0.03 -0.06 -0.04 2.12 1.94 3klvA1 VAL 9 HG13 -0.04 0.08 -0.18 -0.04 0.97 0.80 3klvA1 VAL 9 HG23 -0.03 -0.06 0.04 -0.04 0.95 0.85 3klvA1 GLU 10 H -0.02 0.06 0.15 -0.55 8.60 8.24 3klvA1 GLU 10 HA -0.02 0.09 0.35 -0.75 4.29 3.96 3klvA1 GLU 10 HB2 -0.01 0.01 0.03 -0.04 2.09 2.08 3klvA1 GLU 10 HB3 -0.02 0.01 0.12 -0.04 1.99 2.06 3klvA1 GLU 10 HG2 -0.02 -0.05 0.15 -0.04 2.34 2.38 3klvA1 GLU 10 HG3 -0.02 0.01 0.01 -0.04 2.34 2.31 3klvA1 GLU 11 H -0.02 -0.02 -0.03 -0.55 8.60 7.99 3klvA1 GLU 11 HA -0.01 0.09 0.53 -0.75 4.29 4.14 3klvA1 GLU 11 HB2 -0.02 -0.04 0.04 -0.04 2.09 2.03 3klvA1 GLU 11 HB3 -0.01 0.05 -0.04 -0.04 1.99 1.95 3klvA1 GLU 11 HG2 -0.00 0.03 0.00 -0.04 2.34 2.33 3klvA1 GLU 11 HG3 -0.01 -0.06 0.01 -0.04 2.34 2.24 3klvA1 ARG 12 H -0.01 0.12 0.13 -0.55 8.46 8.15 3klvA1 ARG 12 HA -0.09 0.40 0.56 -0.75 4.34 4.45 3klvA1 ARG 12 HB2 -0.08 0.11 -0.14 -0.04 1.90 1.75 3klvA1 ARG 12 HB3 -0.08 -0.05 0.02 -0.04 1.80 1.65 3klvA1 ARG 12 HG2 -0.39 -0.03 -0.37 -0.04 1.67 0.84 3klvA1 ARG 12 HG3 -0.20 -0.11 -0.31 -0.04 1.67 1.02 3klvA1 ARG 12 HD2 -0.13 0.06 -0.06 -0.04 3.22 3.05 3klvA1 ARG 12 HD3 -0.22 -0.00 -0.07 -0.04 3.22 2.89 3klvA1 VAL 13 H -0.13 0.54 0.16 -0.55 8.24 8.25 3klvA1 VAL 13 HA -0.02 0.15 0.93 -0.75 4.13 4.44 3klvA1 VAL 13 HB -0.13 -0.09 0.07 -0.04 2.12 1.93 3klvA1 VAL 13 HG13 -0.11 0.03 -0.08 -0.04 0.97 0.77 3klvA1 VAL 13 HG23 -0.05 0.03 -0.15 -0.04 0.95 0.74 3klvA1 HIS 14 H 0.13 0.18 0.12 -0.55 8.41 8.30 3klvA1 HIS 14 HA -0.10 0.00 0.52 -0.75 4.63 4.29 3klvA1 HIS 14 HB2 -0.00 0.03 0.11 -0.04 3.26 3.36 3klvA1 HIS 14 HB3 -0.00 0.04 -0.08 -0.04 3.20 3.11 3klvA1 HIS 14 HD2 -0.02 0.03 -0.01 -0.04 6.97 6.93 3klvA1 HIS 14 HE1 -0.02 0.02 -0.03 -0.04 7.75 7.68 3klvA1 VAL 15 H -0.06 -0.06 0.23 -0.55 8.24 7.80 3klvA1 VAL 15 HA 0.09 0.20 0.73 -0.75 4.13 4.39 3klvA1 VAL 15 HB 0.08 -0.10 0.09 -0.04 2.12 2.16 3klvA1 VAL 15 HG13 -0.22 0.01 -0.10 -0.04 0.97 0.63 3klvA1 VAL 15 HG23 -0.12 0.00 0.07 -0.04 0.95 0.86 3klvA1 MET 16 H -0.03 -0.02 0.21 -0.55 8.47 8.08 3klvA1 MET 16 HA 0.06 0.26 0.48 -0.75 4.52 4.57 3klvA1 MET 16 HB2 0.03 -0.04 0.27 -0.04 2.15 2.36 3klvA1 MET 16 HB3 0.04 -0.01 0.17 -0.04 2.03 2.19 3klvA1 MET 16 HG2 -0.04 -0.09 0.19 -0.04 2.63 2.65 3klvA1 MET 16 HG3 0.01 -0.04 0.13 -0.04 2.56 2.61 3klvA1 MET 16 HE3 0.19 -0.02 -0.02 -0.04 2.10 2.21 3klvA1 ARG 17 H 0.07 0.28 0.43 -0.55 8.46 8.69 3klvA1 ARG 17 HA 0.05 0.12 0.89 -0.75 4.34 4.65 3klvA1 ARG 17 HB2 0.05 -0.04 0.15 -0.04 1.90 2.02 3klvA1 ARG 17 HB3 0.07 -0.03 -0.03 -0.04 1.80 1.76 3klvA1 ARG 17 HG2 0.10 0.41 0.23 -0.04 1.67 2.37 3klvA1 ARG 17 HG3 0.06 0.01 -0.05 -0.04 1.67 1.65 3klvA1 ARG 17 HD2 0.11 -0.04 0.00 -0.04 3.22 3.26 3klvA1 ARG 17 HD3 0.10 -0.03 0.05 -0.04 3.22 3.30 3klvA1 LYS 18 H 0.03 0.10 0.13 -0.55 8.42 8.12 3klvA1 LYS 18 HA 0.02 0.05 0.58 -0.75 4.32 4.22 3klvA1 LYS 18 HB2 0.02 -0.03 0.11 -0.04 1.87 1.92 3klvA1 LYS 18 HB3 0.02 0.04 -0.02 -0.04 1.79 1.79 3klvA1 LYS 18 HG2 0.02 0.02 0.03 -0.04 1.46 1.48 3klvA1 LYS 18 HG3 0.02 0.01 0.12 -0.04 1.46 1.57 3klvA1 LYS 18 HD2 0.02 -0.03 0.04 -0.04 1.69 1.68 3klvA1 LYS 18 HD3 0.02 -0.02 0.00 -0.04 1.68 1.64 3klvA1 LYS 18 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 3klvA1 LYS 18 HE3 0.01 0.02 0.04 -0.04 2.99 3.02 3klvA1 THR 19 H 0.01 0.10 0.16 -0.55 8.28 8.00 3klvA1 THR 19 HA 0.01 0.10 0.61 -0.75 4.39 4.35 3klvA1 THR 19 HB -0.01 0.06 0.10 -0.04 4.32 4.43 3klvA1 THR 19 HG23 -0.00 0.03 0.02 -0.04 1.22 1.23 3klvA1 LYS 20 H 0.00 0.14 0.18 -0.55 8.42 8.19 3klvA1 LYS 20 HA 0.01 0.17 0.67 -0.75 4.32 4.42 3klvA1 LYS 20 HB2 0.00 0.00 0.10 -0.04 1.87 1.93 3klvA1 LYS 20 HB3 0.01 -0.05 0.12 -0.04 1.79 1.83 3klvA1 LYS 20 HG2 0.01 0.04 -0.06 -0.04 1.46 1.42 3klvA1 LYS 20 HG3 0.00 0.04 0.03 -0.04 1.46 1.49 3klvA1 LYS 20 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.66 3klvA1 LYS 20 HD3 0.00 -0.02 0.03 -0.04 1.68 1.65 3klvA1 LYS 20 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 3klvA1 LYS 20 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 3klvA1 LEU 21 H 0.00 -0.02 -0.18 -0.55 8.37 7.63 3klvA1 LEU 21 HA 0.05 0.06 0.34 -0.75 4.35 4.05 3klvA1 LEU 21 HB2 -0.04 -0.03 -0.02 -0.04 1.64 1.51 3klvA1 LEU 21 HB3 0.03 0.03 -0.19 -0.04 1.64 1.47 3klvA1 LEU 21 HG -0.01 -0.03 -0.10 -0.04 1.64 1.46 3klvA1 LEU 21 HD13 -0.07 0.01 -0.28 -0.04 0.93 0.55 3klvA1 LEU 21 HD23 0.03 0.01 -0.24 -0.04 0.89 0.66 3klvA1 ALA 22 H 0.11 0.54 0.30 -0.55 8.40 8.80 3klvA1 ALA 22 HA 0.12 0.21 0.91 -0.75 4.34 4.83 3klvA1 ALA 22 HB3 0.05 0.01 0.04 -0.04 1.41 1.47 3klvA1 PRO 23 HA -0.46 0.30 0.70 -0.51 4.44 4.47 3klvA1 PRO 23 HB2 -0.17 -0.01 0.08 -0.04 2.28 2.14 3klvA1 PRO 23 HB3 -0.71 0.06 0.16 -0.04 2.02 1.49 3klvA1 PRO 23 HG2 -0.08 0.03 0.11 -0.04 2.03 2.05 3klvA1 PRO 23 HG3 -0.00 0.05 0.11 -0.04 2.03 2.15 3klvA1 PRO 23 HD2 0.01 0.08 0.23 -0.04 3.68 3.96 3klvA1 PRO 23 HD3 0.09 0.16 0.28 -0.04 3.65 4.14 3klvA1 THR 24 H -0.16 0.52 0.19 -0.55 8.28 8.28 3klvA1 THR 24 HA 0.03 0.19 0.83 -0.75 4.39 4.69 3klvA1 THR 24 HB 0.18 -0.10 0.15 -0.04 4.32 4.51 3klvA1 THR 24 HG23 0.07 0.01 -0.21 -0.04 1.22 1.05 3klvA1 VAL 25 H -0.00 0.17 0.14 -0.55 8.24 8.01 3klvA1 VAL 25 HA -0.09 0.07 0.37 -0.75 4.13 3.73 3klvA1 VAL 25 HB -0.07 -0.01 0.14 -0.04 2.12 2.14 3klvA1 VAL 25 HG13 -0.45 0.03 -0.04 -0.04 0.97 0.47 3klvA1 VAL 25 HG23 -0.19 0.03 0.00 -0.04 0.95 0.75 3klvA1 ALA 26 H -0.24 0.08 -0.34 -0.55 8.40 7.35 3klvA1 ALA 26 HA -0.37 0.07 0.36 -0.75 4.34 3.64 3klvA1 ALA 26 HB3 0.24 0.05 -0.04 -0.04 1.41 1.61 3klvA1 HIS 27 H -0.01 0.38 -0.17 -0.55 8.41 8.07 3klvA1 HIS 27 HA -0.08 -0.01 0.40 -0.75 4.63 4.18 3klvA1 HIS 27 HB2 -0.43 0.19 0.32 -0.04 3.26 3.30 3klvA1 HIS 27 HB3 -0.18 0.06 0.18 -0.04 3.20 3.21 3klvA1 HIS 27 HD2 -0.35 -0.01 0.03 -0.04 6.97 6.60 3klvA1 HIS 27 HE1 0.03 -0.01 -0.03 -0.04 7.75 7.69 3klvA1 GLY 28 H -0.01 0.23 -0.09 -0.55 8.43 8.02 3klvA1 GLY 28 HA2 -0.10 0.01 0.35 -0.51 4.01 3.76 3klvA1 GLY 28 HA3 -0.07 0.01 0.29 -0.51 4.01 3.73 3klvA1 VAL 29 H -0.22 0.22 -0.56 -0.55 8.24 7.13 3klvA1 VAL 29 HA -0.21 0.06 0.54 -0.75 4.13 3.76 3klvA1 VAL 29 HB -0.69 0.05 0.17 -0.04 2.12 1.62 3klvA1 VAL 29 HG13 -0.51 -0.02 -0.11 -0.04 0.97 0.29 3klvA1 VAL 29 HG23 -0.28 0.02 -0.01 -0.04 0.95 0.65 3klvA1 PHE 30 H -0.20 0.79 0.21 -0.55 8.34 8.58 3klvA1 PHE 30 HA -0.06 0.05 0.48 -0.75 4.62 4.33 3klvA1 PHE 30 HB2 -0.08 0.04 0.03 -0.04 3.15 3.10 3klvA1 PHE 30 HB3 -0.04 -0.11 -0.06 -0.04 3.06 2.80 3klvA1 PHE 30 HD2 -0.06 -0.02 -0.06 -0.04 7.28 7.10 3klvA1 PHE 30 HE2 -0.03 -0.02 -0.04 -0.04 7.38 7.25 3klvA1 PHE 30 HZ -0.07 0.19 0.11 -0.04 7.32 7.51 3klvA1 ASN 31 H -0.13 0.59 0.09 -0.55 8.53 8.54 3klvA1 ASN 31 HA -0.26 0.03 0.31 -0.75 4.76 4.09 3klvA1 ASN 31 HB2 -0.02 0.17 -0.30 -0.04 2.88 2.68 3klvA1 ASN 31 HB3 -0.04 -0.11 0.18 -0.04 2.79 2.78 3klvA1 ASN 31 HD21 -0.10 -0.04 -0.00 -0.04 7.03 6.85 3klvA1 ASN 31 HD22 -0.14 -0.04 0.00 -0.04 7.74 7.52 3klvA1 PRO 32 HA 0.18 0.05 0.31 -0.51 4.44 4.48 3klvA1 PRO 32 HB2 0.53 -0.07 -0.11 -0.04 2.28 2.59 3klvA1 PRO 32 HB3 0.17 0.03 -0.11 -0.04 2.02 2.06 3klvA1 PRO 32 HG2 0.38 0.08 0.02 -0.04 2.03 2.46 3klvA1 PRO 32 HG3 0.20 0.06 -0.06 -0.04 2.03 2.18 3klvA1 PRO 32 HD2 -0.20 0.13 0.19 -0.04 3.68 3.76 3klvA1 PRO 32 HD3 0.07 0.06 -0.03 -0.04 3.65 3.71 3klvA1 GLU 33 H 0.18 0.11 0.09 -0.55 8.60 8.43 3klvA1 GLU 33 HA 0.00 0.23 0.75 -0.75 4.29 4.52 3klvA1 GLU 33 HB2 -0.18 -0.08 0.23 -0.04 2.09 2.02 3klvA1 GLU 33 HB3 -0.06 0.10 0.14 -0.04 1.99 2.14 3klvA1 GLU 33 HG2 -0.76 -0.05 0.09 -0.04 2.34 1.58 3klvA1 GLU 33 HG3 -0.22 -0.01 0.10 -0.04 2.34 2.17 3klvA1 PHE 34 H 0.31 0.57 -0.62 -0.55 8.34 8.04 3klvA1 PHE 34 HA 0.03 0.13 0.84 -0.75 4.62 4.86 3klvA1 PHE 34 HB2 0.19 0.01 -0.17 -0.04 3.15 3.14 3klvA1 PHE 34 HB3 0.05 0.01 -0.15 -0.04 3.06 2.93 3klvA1 PHE 34 HD2 0.03 -0.07 -0.40 -0.04 7.28 6.80 3klvA1 PHE 34 HE2 0.00 -0.02 -0.11 -0.04 7.38 7.22 3klvA1 PHE 34 HZ 0.00 -0.05 -0.12 -0.04 7.32 7.11 3klvA1 GLY 35 H 0.05 0.52 0.23 -0.55 8.43 8.69 3klvA1 GLY 35 HA2 -0.79 0.08 0.36 -0.51 4.01 3.15 3klvA1 GLY 35 HA3 -0.13 0.08 0.32 -0.51 4.01 3.78 3klvA1 PRO 36 HA -0.19 0.16 0.42 -0.51 4.44 4.31 3klvA1 PRO 36 HB2 -0.11 0.06 -0.05 -0.04 2.28 2.14 3klvA1 PRO 36 HB3 -0.12 -0.05 0.03 -0.04 2.02 1.84 3klvA1 PRO 36 HG2 -0.14 0.09 0.01 -0.04 2.03 1.95 3klvA1 PRO 36 HG3 -0.33 -0.02 -0.08 -0.04 2.03 1.57 3klvA1 PRO 36 HD2 -0.27 0.12 0.14 -0.04 3.68 3.64 3klvA1 PRO 36 HD3 -1.29 0.12 0.09 -0.04 3.65 2.54 3klvA1 ALA 37 H -0.06 0.38 0.27 -0.55 8.40 8.44 3klvA1 ALA 37 HA -0.04 0.03 0.44 -0.75 4.34 4.01 3klvA1 ALA 37 HB3 -0.02 0.00 0.08 -0.04 1.41 1.43 3klvA1 ALA 38 H -0.02 0.13 0.09 -0.55 8.40 8.05 3klvA1 ALA 38 HA -0.01 0.01 0.60 -0.75 4.34 4.18 3klvA1 ALA 38 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 3klvA1 LEU 39 H 0.01 0.06 0.19 -0.55 8.37 8.08 3klvA1 LEU 39 HA 0.03 0.20 0.80 -0.75 4.35 4.62 3klvA1 LEU 39 HB2 0.02 0.03 0.03 -0.04 1.64 1.68 3klvA1 LEU 39 HB3 0.04 -0.03 0.10 -0.04 1.64 1.72 3klvA1 LEU 39 HG 0.01 0.16 -0.30 -0.04 1.64 1.47 3klvA1 LEU 39 HD13 0.02 -0.04 -0.20 -0.04 0.93 0.67 3klvA1 LEU 39 HD23 0.03 0.03 -0.36 -0.04 0.89 0.56 3klvA1 SER 40 H 0.01 0.07 0.12 -0.55 8.46 8.12 3klvA1 SER 40 HA 0.03 0.21 0.92 -0.75 4.49 4.90 3klvA1 SER 40 HB2 0.03 0.16 -0.12 -0.04 3.95 3.98 3klvA1 SER 40 HB3 0.02 0.00 -0.01 -0.04 3.93 3.90 3klvA1 ASN 41 H 0.03 0.17 0.18 -0.55 8.53 8.37 3klvA1 ASN 41 HA 0.01 0.19 0.79 -0.75 4.76 5.01 3klvA1 ASN 41 HB2 0.02 0.04 0.07 -0.04 2.88 2.97 3klvA1 ASN 41 HB3 0.02 0.04 0.13 -0.04 2.79 2.95 3klvA1 ASN 41 HD21 0.06 0.02 0.04 -0.04 7.03 7.11 3klvA1 ASN 41 HD22 0.03 0.05 0.05 -0.04 7.74 7.84 3klvA1 LYS 42 H 0.02 -0.00 -0.02 -0.55 8.42 7.86 3klvA1 LYS 42 HA 0.01 0.22 0.53 -0.75 4.32 4.34 3klvA1 ASP 43 H 0.01 0.08 -0.80 -0.55 8.40 7.14 3klvA1 ASP 43 HA 0.01 0.10 0.45 -0.75 4.63 4.43 3klvA1 ASP 43 HB2 0.01 -0.12 0.07 -0.04 2.71 2.63 3klvA1 ASP 43 HB3 0.00 0.10 0.06 -0.04 2.70 2.82 3klvA1 PRO 44 HA 0.01 0.13 0.29 -0.51 4.44 4.36 3klvA1 PRO 44 HB2 0.01 0.03 0.03 -0.04 2.28 2.32 3klvA1 PRO 44 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 3klvA1 PRO 44 HG2 0.01 0.03 0.00 -0.04 2.03 2.04 3klvA1 PRO 44 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 3klvA1 PRO 44 HD2 0.01 0.01 0.19 -0.04 3.68 3.85 3klvA1 PRO 44 HD3 0.01 0.20 0.28 -0.04 3.65 4.10 3klvA1 ARG 45 H 0.00 -0.01 -0.44 -0.55 8.46 7.47 3klvA1 ARG 45 HA 0.01 0.15 0.54 -0.75 4.34 4.28 3klvA1 ARG 45 HB2 -0.00 -0.03 -0.10 -0.04 1.90 1.73 3klvA1 ARG 45 HB3 0.00 0.01 0.03 -0.04 1.80 1.79 3klvA1 ARG 45 HG2 0.02 0.04 -0.06 -0.04 1.67 1.63 3klvA1 ARG 45 HG3 0.01 -0.08 -0.06 -0.04 1.67 1.49 3klvA1 ARG 45 HD2 0.02 0.02 -0.05 -0.04 3.22 3.17 3klvA1 ARG 45 HD3 0.02 0.00 -0.03 -0.04 3.22 3.17 3klvA1 LEU 46 H 0.00 0.30 -0.39 -0.55 8.37 7.73 3klvA1 LEU 46 HA -0.01 0.08 0.57 -0.75 4.35 4.23 3klvA1 LEU 46 HB2 -0.00 0.23 0.08 -0.04 1.64 1.91 3klvA1 LEU 46 HB3 -0.00 0.10 -0.09 -0.04 1.64 1.61 3klvA1 LEU 46 HG -0.01 -0.16 -0.01 -0.04 1.64 1.42 3klvA1 LEU 46 HD13 -0.00 -0.01 0.09 -0.04 0.93 0.97 3klvA1 LEU 46 HD23 -0.01 0.02 0.06 -0.04 0.89 0.92 3klvA1 ASN 47 H -0.01 0.40 0.25 -0.55 8.53 8.62 3klvA1 ASN 47 HA -0.00 -0.03 0.51 -0.75 4.76 4.48 3klvA1 ASN 47 HB2 -0.01 0.05 0.13 -0.04 2.88 3.01 3klvA1 ASN 47 HB3 -0.01 -0.00 -0.01 -0.04 2.79 2.73 3klvA1 ASN 47 HD21 -0.01 -0.07 -0.09 -0.04 7.03 6.82 3klvA1 ASN 47 HD22 -0.01 0.01 -0.05 -0.04 7.74 7.65 3klvA1 GLU 48 H -0.00 0.06 0.15 -0.55 8.60 8.26 3klvA1 GLU 48 HA 0.00 0.00 0.33 -0.75 4.29 3.87 3klvA1 GLU 48 HB2 -0.00 -0.02 0.09 -0.04 2.09 2.12 3klvA1 GLU 48 HB3 -0.00 0.01 -0.07 -0.04 1.99 1.89 3klvA1 GLU 48 HG2 0.00 0.05 0.09 -0.04 2.34 2.44 3klvA1 GLU 48 HG3 0.00 -0.01 0.04 -0.04 2.34 2.32 3klvA1 GLY 49 H 0.00 0.06 0.12 -0.55 8.43 8.06 3klvA1 GLY 49 HA2 0.00 -0.05 0.30 -0.51 4.01 3.75 3klvA1 GLY 49 HA3 -0.00 -0.01 0.32 -0.51 4.01 3.81 3klvA1 VAL 50 H -0.00 0.14 -0.29 -0.55 8.24 7.54 3klvA1 VAL 50 HA -0.01 0.12 0.90 -0.75 4.13 4.39 3klvA1 VAL 50 HB -0.01 0.06 0.12 -0.04 2.12 2.25 3klvA1 VAL 50 HG13 -0.02 -0.03 -0.23 -0.04 0.97 0.65 3klvA1 VAL 50 HG23 -0.01 0.10 -0.12 -0.04 0.95 0.89 3klvA1 VAL 51 H -0.00 0.21 -0.02 -0.55 8.24 7.88 3klvA1 VAL 51 HA 0.00 0.04 0.47 -0.75 4.13 3.89 3klvA1 VAL 51 HB 0.00 0.04 0.13 -0.04 2.12 2.26 3klvA1 VAL 51 HG13 0.02 -0.07 -0.13 -0.04 0.97 0.74 3klvA1 VAL 51 HG23 0.01 0.03 -0.04 -0.04 0.95 0.90 3klvA1 LEU 52 H -0.00 0.17 0.24 -0.55 8.37 8.24 3klvA1 LEU 52 HA -0.04 0.22 0.32 -0.75 4.35 4.10 3klvA1 LEU 52 HB2 -0.00 0.14 0.10 -0.04 1.64 1.83 3klvA1 LEU 52 HB3 0.01 -0.18 0.08 -0.04 1.64 1.51 3klvA1 LEU 52 HG -0.03 -0.03 -0.30 -0.04 1.64 1.23 3klvA1 LEU 52 HD13 -0.04 0.03 0.00 -0.04 0.93 0.88 3klvA1 LEU 52 HD23 0.02 0.04 -0.42 -0.04 0.89 0.49 3klvA1 ASP 53 H 0.01 0.07 -0.04 -0.55 8.40 7.89 3klvA1 ASP 53 HA -0.26 0.09 0.25 -0.75 4.63 3.95 3klvA1 ASP 53 HB2 0.08 0.08 -0.03 -0.04 2.71 2.79 3klvA1 ASP 53 HB3 0.13 -0.00 0.05 -0.04 2.70 2.84 3klvA1 GLU 54 H -0.02 0.13 -0.74 -0.55 8.60 7.42 3klvA1 GLU 54 HA 0.07 0.12 0.61 -0.75 4.29 4.34 3klvA1 GLU 54 HB2 0.00 0.14 0.06 -0.04 2.09 2.25 3klvA1 GLU 54 HB3 0.02 0.04 -0.00 -0.04 1.99 2.00 3klvA1 GLU 54 HG2 0.03 -0.13 -0.11 -0.04 2.34 2.09 3klvA1 GLU 54 HG3 0.02 0.01 -0.02 -0.04 2.34 2.31 3klvA1 VAL 55 H -0.07 0.47 0.06 -0.55 8.24 8.15 3klvA1 VAL 55 HA -0.05 0.05 0.50 -0.75 4.13 3.87 3klvA1 VAL 55 HB -0.08 0.14 0.16 -0.04 2.12 2.31 3klvA1 VAL 55 HG13 -0.06 0.01 -0.05 -0.04 0.97 0.83 3klvA1 VAL 55 HG23 -0.03 0.02 -0.01 -0.04 0.95 0.89 3klvA1 ILE 56 H -0.29 0.17 -0.49 -0.55 8.25 7.10 3klvA1 ILE 56 HA -0.26 0.18 0.51 -0.75 4.18 3.85 3klvA1 ILE 56 HB -0.82 0.06 -0.01 -0.04 1.89 1.08 3klvA1 ILE 56 HG12 -0.23 0.17 -0.03 -0.04 1.49 1.36 3klvA1 ILE 56 HG13 -0.25 0.08 -0.09 -0.04 1.21 0.91 3klvA1 ILE 56 HG23 -0.98 -0.02 -0.22 -0.04 0.93 -0.33 3klvA1 ILE 56 HD13 -0.25 -0.05 -0.15 -0.04 0.88 0.39 3klvA1 PHE 57 H -0.20 0.28 -0.29 -0.55 8.34 7.58 3klvA1 PHE 57 HA -0.00 0.17 0.84 -0.75 4.62 4.87 3klvA1 PHE 57 HB2 -0.02 0.07 0.04 -0.04 3.15 3.20 3klvA1 PHE 57 HB3 0.08 0.02 0.14 -0.04 3.06 3.25 3klvA1 PHE 57 HD2 -0.03 0.06 -0.02 -0.04 7.28 7.25 3klvA1 PHE 57 HE2 -0.20 -0.05 -0.09 -0.04 7.38 7.00 3klvA1 PHE 57 HZ -0.43 -0.08 -0.10 -0.04 7.32 6.67 3klvA1 SER 58 H -0.05 0.20 -0.47 -0.55 8.46 7.60 3klvA1 SER 58 HA 0.03 0.13 0.45 -0.75 4.49 4.35 3klvA1 SER 58 HB2 -0.02 -0.04 0.08 -0.04 3.95 3.93 3klvA1 SER 58 HB3 -0.01 0.05 0.09 -0.04 3.93 4.02 3klvA1 LYS 59 H -0.12 0.06 -0.58 -0.55 8.42 7.23 3klvA1 LYS 59 HA -0.08 0.10 0.55 -0.75 4.32 4.13 3klvA1 LYS 59 HB2 -0.17 -0.07 0.05 -0.04 1.87 1.63 3klvA1 LYS 59 HB3 -0.13 -0.03 0.01 -0.04 1.79 1.60 3klvA1 LYS 59 HG2 -0.30 0.09 -0.02 -0.04 1.46 1.18 3klvA1 LYS 59 HG3 -0.80 0.11 -0.17 -0.04 1.46 0.55 3klvA1 LYS 59 HD2 -0.19 -0.12 -0.02 -0.04 1.69 1.32 3klvA1 LYS 59 HD3 -0.14 -0.04 0.02 -0.04 1.68 1.47 3klvA1 LYS 59 HE2 -0.14 0.19 0.05 -0.04 2.99 3.05 3klvA1 LYS 59 HE3 -0.28 0.05 -0.04 -0.04 2.99 2.68 3klvA1 HIS 60 H -0.11 0.17 -0.32 -0.55 8.41 7.61 3klvA1 HIS 60 HA -0.02 0.26 0.69 -0.75 4.63 4.81 3klvA1 HIS 60 HB2 -0.00 -0.01 0.22 -0.04 3.26 3.43 3klvA1 HIS 60 HB3 -0.03 0.19 0.04 -0.04 3.20 3.36 3klvA1 HIS 60 HD2 0.13 -0.06 0.06 -0.04 6.97 7.06 3klvA1 HIS 60 HE1 -0.08 -0.02 -0.11 -0.04 7.75 7.49 3klvA1 LYS 61 H 0.02 0.29 0.16 -0.55 8.42 8.33 3klvA1 LYS 61 HA 0.02 0.15 0.79 -0.75 4.32 4.53 3klvA1 LYS 61 HB2 0.00 -0.10 0.07 -0.04 1.87 1.80 3klvA1 LYS 61 HB3 0.00 0.06 -0.08 -0.04 1.79 1.73 3klvA1 LYS 61 HG2 -0.01 0.18 0.10 -0.04 1.46 1.69 3klvA1 LYS 61 HG3 -0.00 -0.03 -0.12 -0.04 1.46 1.27 3klvA1 LYS 61 HD2 -0.00 -0.09 -0.03 -0.04 1.69 1.53 3klvA1 LYS 61 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 3klvA1 LYS 61 HE2 -0.01 0.06 0.03 -0.04 2.99 3.03 3klvA1 LYS 61 HE3 -0.00 -0.10 -0.01 -0.04 2.99 2.83 3klvA1 SER 62 H 0.03 0.33 -0.11 -0.55 8.46 8.16 3klvA1 SER 62 HA 0.00 -0.04 0.28 -0.75 4.49 3.97 3klvA1 SER 62 HB2 -0.01 -0.07 -0.20 -0.04 3.95 3.63 3klvA1 SER 62 HB3 -0.01 -0.09 0.06 -0.04 3.93 3.85 3klvA1 ASP 63 H -0.01 0.14 -0.01 -0.55 8.40 7.96 3klvA1 ASP 63 HA -0.01 0.27 0.85 -0.75 4.63 4.98 3klvA1 ASP 63 HB2 -0.01 0.21 0.18 -0.04 2.71 3.05 3klvA1 ASP 63 HB3 -0.02 -0.06 0.20 -0.04 2.70 2.79 3klvA1 THR 64 H -0.03 0.32 -0.19 -0.55 8.28 7.84 3klvA1 THR 64 HA -0.03 -0.04 0.24 -0.75 4.39 3.81 3klvA1 THR 64 HB -0.03 0.02 -0.01 -0.04 4.32 4.26 3klvA1 THR 64 HG23 -0.05 -0.01 -0.10 -0.04 1.22 1.02 3klvA1 LYS 65 H -0.03 0.11 0.17 -0.55 8.42 8.12 3klvA1 LYS 65 HA -0.04 0.07 0.86 -0.75 4.32 4.45 3klvA1 LYS 65 HB2 -0.02 -0.03 0.10 -0.04 1.87 1.88 3klvA1 LYS 65 HB3 -0.02 0.01 0.02 -0.04 1.79 1.75 3klvA1 LYS 65 HG2 -0.02 0.05 0.03 -0.04 1.46 1.47 3klvA1 LYS 65 HG3 -0.02 -0.03 0.02 -0.04 1.46 1.39 3klvA1 LYS 65 HD2 -0.03 0.15 -0.15 -0.04 1.69 1.62 3klvA1 LYS 65 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.61 3klvA1 LYS 65 HE2 -0.02 -0.01 0.03 -0.04 2.99 2.95 3klvA1 LYS 65 HE3 -0.03 -0.01 0.12 -0.04 2.99 3.03 3klvA1 MET 66 H -0.05 0.10 0.19 -0.55 8.47 8.16 3klvA1 MET 66 HA -0.02 0.23 0.92 -0.75 4.52 4.90 3klvA1 MET 66 HB2 -0.08 -0.07 0.08 -0.04 2.15 2.05 3klvA1 MET 66 HB3 -0.02 -0.06 -0.01 -0.04 2.03 1.90 3klvA1 MET 66 HG2 -0.08 0.22 -0.02 -0.04 2.63 2.71 3klvA1 MET 66 HG3 -0.12 0.01 -0.16 -0.04 2.56 2.25 3klvA1 MET 66 HE3 -0.16 -0.02 -0.22 -0.04 2.10 1.65 3klvA1 SER 67 H 0.01 0.15 0.17 -0.55 8.46 8.25 3klvA1 SER 67 HA 0.00 0.18 0.55 -0.75 4.49 4.47 3klvA1 SER 67 HB2 0.01 -0.05 0.21 -0.04 3.95 4.08 3klvA1 SER 67 HB3 0.01 0.15 0.17 -0.04 3.93 4.22 3klvA1 ALA 68 H 0.01 0.19 0.19 -0.55 8.40 8.25 3klvA1 ALA 68 HA 0.02 0.16 0.48 -0.75 4.34 4.25 3klvA1 ALA 68 HB3 0.02 0.04 0.11 -0.04 1.41 1.54 3klvA1 GLU 69 H 0.03 0.07 -0.07 -0.55 8.60 8.08 3klvA1 GLU 69 HA 0.04 0.15 0.46 -0.75 4.29 4.18 3klvA1 GLU 69 HB2 0.02 -0.03 0.08 -0.04 2.09 2.12 3klvA1 GLU 69 HB3 0.02 0.10 0.01 -0.04 1.99 2.08 3klvA1 GLU 69 HG2 0.01 0.08 0.02 -0.04 2.34 2.41 3klvA1 GLU 69 HG3 0.02 -0.08 0.00 -0.04 2.34 2.24 3klvA1 ASP 70 H 0.06 0.03 -0.22 -0.55 8.40 7.73 3klvA1 ASP 70 HA 0.18 0.16 0.58 -0.75 4.63 4.79 3klvA1 ASP 70 HB2 0.10 -0.05 0.08 -0.04 2.71 2.80 3klvA1 ASP 70 HB3 0.28 0.09 -0.01 -0.04 2.70 3.02 3klvA1 LYS 71 H 0.07 0.42 -0.28 -0.55 8.42 8.07 3klvA1 LYS 71 HA 0.07 0.05 0.41 -0.75 4.32 4.09 3klvA1 LYS 71 HB2 0.04 0.05 0.12 -0.04 1.87 2.04 3klvA1 LYS 71 HB3 0.03 -0.01 -0.00 -0.04 1.79 1.76 3klvA1 LYS 71 HG2 -0.04 -0.13 -0.05 -0.04 1.46 1.21 3klvA1 LYS 71 HG3 0.01 0.85 -0.03 -0.04 1.46 2.25 3klvA1 LYS 71 HD2 -0.02 0.13 -0.04 -0.04 1.69 1.72 3klvA1 LYS 71 HD3 0.00 -0.09 -0.14 -0.04 1.68 1.41 3klvA1 LYS 71 HE2 0.01 0.00 -0.03 -0.04 2.99 2.92 3klvA1 LYS 71 HE3 -0.03 -0.04 -0.01 -0.04 2.99 2.86 3klvA1 ALA 72 H 0.07 0.52 -0.16 -0.55 8.40 8.28 3klvA1 ALA 72 HA 0.08 0.04 0.45 -0.75 4.34 4.15 3klvA1 ALA 72 HB3 0.05 0.02 0.09 -0.04 1.41 1.53 3klvA1 LEU 73 H 0.13 0.32 -0.40 -0.55 8.37 7.87 3klvA1 LEU 73 HA 0.08 0.04 0.54 -0.75 4.35 4.26 3klvA1 LEU 73 HB2 0.06 0.05 0.14 -0.04 1.64 1.85 3klvA1 LEU 73 HB3 0.23 0.04 0.25 -0.04 1.64 2.11 3klvA1 LEU 73 HG 0.15 -0.02 -0.24 -0.04 1.64 1.49 3klvA1 LEU 73 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.85 3klvA1 LEU 73 HD23 -0.27 0.01 -0.05 -0.04 0.89 0.55 3klvA1 PHE 74 H 0.37 0.95 0.04 -0.55 8.34 9.14 3klvA1 PHE 74 HA 0.19 -0.00 0.36 -0.75 4.62 4.41 3klvA1 PHE 74 HB2 -0.11 0.06 0.10 -0.04 3.15 3.16 3klvA1 PHE 74 HB3 -0.01 0.08 0.11 -0.04 3.06 3.20 3klvA1 PHE 74 HD2 -0.36 0.03 -0.17 -0.04 7.28 6.74 3klvA1 PHE 74 HE2 0.03 0.02 -0.07 -0.04 7.38 7.33 3klvA1 PHE 74 HZ -0.05 -0.00 -0.07 -0.04 7.32 7.16 3klvA1 ARG 75 H 0.21 0.57 -0.34 -0.55 8.46 8.35 3klvA1 ARG 75 HA 0.15 0.01 0.34 -0.75 4.34 4.09 3klvA1 ARG 75 HB2 0.13 0.05 0.09 -0.04 1.90 2.13 3klvA1 ARG 75 HB3 0.10 0.09 0.09 -0.04 1.80 2.03 3klvA1 ARG 75 HG2 0.08 -0.02 -0.11 -0.04 1.67 1.57 3klvA1 ARG 75 HG3 0.10 0.01 0.04 -0.04 1.67 1.78 3klvA1 ARG 75 HD2 0.06 -0.01 -0.03 -0.04 3.22 3.21 3klvA1 ARG 75 HD3 0.07 -0.00 -0.03 -0.04 3.22 3.21 3klvA1 ARG 76 H 0.08 0.45 -0.27 -0.55 8.46 8.16 3klvA1 ARG 76 HA 0.04 -0.01 0.48 -0.75 4.34 4.10 3klvA1 ARG 76 HB2 0.05 0.18 0.25 -0.04 1.90 2.33 3klvA1 ARG 76 HB3 0.03 -0.06 0.02 -0.04 1.80 1.75 3klvA1 ARG 76 HG2 0.04 -0.06 0.06 -0.04 1.67 1.67 3klvA1 ARG 76 HG3 0.05 0.08 0.08 -0.04 1.67 1.84 3klvA1 ARG 76 HD2 0.02 -0.04 0.02 -0.04 3.22 3.18 3klvA1 ARG 76 HD3 0.03 -0.04 0.00 -0.04 3.22 3.17 3klvA1 CYS 77 H -0.01 0.50 -0.17 -0.55 8.50 8.28 3klvA1 CYS 77 HA 0.01 0.02 0.47 -0.75 4.58 4.31 3klvA1 CYS 77 HB2 -0.23 0.14 0.13 -0.04 2.97 2.97 3klvA1 CYS 77 HB3 -0.09 -0.05 -0.02 -0.04 2.97 2.77 3klvA1 ALA 78 H -0.16 0.63 -0.09 -0.55 8.40 8.23 3klvA1 ALA 78 HA -0.06 -0.00 0.39 -0.75 4.34 3.92 3klvA1 ALA 78 HB3 -0.06 0.02 0.05 -0.04 1.41 1.39 3klvA1 ALA 79 H 0.04 0.57 -0.18 -0.55 8.40 8.28 3klvA1 ALA 79 HA 0.13 0.10 0.48 -0.75 4.34 4.29 3klvA1 ALA 79 HB3 0.08 0.01 0.09 -0.04 1.41 1.56 3klvA1 ASP 80 H 0.05 0.49 -0.18 -0.55 8.40 8.21 3klvA1 ASP 80 HA 0.04 0.02 0.56 -0.75 4.63 4.50 3klvA1 ASP 80 HB2 0.05 0.11 0.22 -0.04 2.71 3.04 3klvA1 ASP 80 HB3 0.05 -0.10 0.04 -0.04 2.70 2.65 3klvA1 TYR 81 H 0.13 0.65 -0.10 -0.55 8.29 8.42 3klvA1 TYR 81 HA -0.04 0.02 0.52 -0.75 4.56 4.31 3klvA1 TYR 81 HB2 -0.03 -0.01 0.06 -0.04 3.06 3.03 3klvA1 TYR 81 HB3 -0.06 0.07 0.13 -0.04 2.98 3.08 3klvA1 TYR 81 HD2 -0.05 -0.00 -0.05 -0.04 7.15 7.01 3klvA1 TYR 81 HE2 -0.03 0.02 -0.04 -0.04 6.85 6.76 3klvA1 ALA 82 H 0.04 0.66 -0.12 -0.55 8.40 8.43 3klvA1 ALA 82 HA -0.37 -0.03 0.44 -0.75 4.34 3.63 3klvA1 ALA 82 HB3 0.04 0.02 0.10 -0.04 1.41 1.53 3klvA1 SER 83 H -0.03 0.33 -0.55 -0.55 8.46 7.67 3klvA1 SER 83 HA -0.01 0.01 0.38 -0.75 4.49 4.12 3klvA1 SER 83 HB2 0.07 0.09 0.16 -0.04 3.95 4.23 3klvA1 SER 83 HB3 0.00 0.15 0.24 -0.04 3.93 4.28 3klvA1 ARG 84 H -0.11 0.46 0.05 -0.55 8.46 8.32 3klvA1 ARG 84 HA -0.09 -0.02 0.45 -0.75 4.34 3.93 3klvA1 ARG 84 HB2 -0.07 -0.08 0.16 -0.04 1.90 1.87 3klvA1 ARG 84 HB3 -0.18 0.08 0.26 -0.04 1.80 1.91 3klvA1 ARG 84 HG2 -0.09 0.05 0.07 -0.04 1.67 1.66 3klvA1 ARG 84 HG3 -0.19 0.02 -0.34 -0.04 1.67 1.13 3klvA1 ARG 84 HD2 -0.06 0.13 0.00 -0.04 3.22 3.25 3klvA1 ARG 84 HD3 -0.08 -0.07 0.01 -0.04 3.22 3.05 3klvA1 LEU 85 H -0.49 0.69 -0.08 -0.55 8.37 7.94 3klvA1 LEU 85 HA -0.34 -0.01 0.35 -0.75 4.35 3.60 3klvA1 LEU 85 HB2 -0.89 0.12 0.14 -0.04 1.64 0.97 3klvA1 LEU 85 HB3 -0.72 0.06 0.22 -0.04 1.64 1.16 3klvA1 LEU 85 HG -0.35 -0.00 -0.11 -0.04 1.64 1.14 3klvA1 LEU 85 HD13 -0.24 -0.01 0.02 -0.04 0.93 0.67 3klvA1 LEU 85 HD23 -0.16 -0.02 -0.01 -0.04 0.89 0.66 3klvA1 HIS 86 H -0.48 0.68 0.05 -0.55 8.41 8.11 3klvA1 HIS 86 HA -0.12 -0.01 0.46 -0.75 4.63 4.21 3klvA1 HIS 86 HB2 -0.52 0.06 0.15 -0.04 3.26 2.91 3klvA1 HIS 86 HB3 -0.22 0.04 0.12 -0.04 3.20 3.10 3klvA1 HIS 86 HD2 -1.71 0.02 0.08 -0.04 6.97 5.32 3klvA1 HIS 86 HE1 0.02 -0.09 0.05 -0.04 7.75 7.68 3klvA1 SER 87 H -0.09 0.62 -0.28 -0.55 8.46 8.17 3klvA1 SER 87 HA -0.00 -0.07 0.47 -0.75 4.49 4.14 3klvA1 SER 87 HB2 -0.02 -0.01 0.11 -0.04 3.95 3.99 3klvA1 SER 87 HB3 -0.06 0.18 0.23 -0.04 3.93 4.25 3klvA1 VAL 88 H -0.09 0.56 -0.22 -0.55 8.24 7.94 3klvA1 VAL 88 HA -0.04 0.03 0.64 -0.75 4.13 4.02 3klvA1 VAL 88 HB -0.10 0.17 0.14 -0.04 2.12 2.29 3klvA1 VAL 88 HG13 -0.05 -0.03 -0.12 -0.04 0.97 0.72 3klvA1 VAL 88 HG23 -0.06 -0.01 -0.05 -0.04 0.95 0.79 3klvA1 LEU 89 H -0.06 0.44 0.14 -0.55 8.37 8.35 3klvA1 LEU 89 HA -0.05 0.06 0.46 -0.75 4.35 4.07 3klvA1 LEU 89 HB2 0.02 0.08 0.04 -0.04 1.64 1.74 3klvA1 LEU 89 HB3 -0.04 -0.11 -0.02 -0.04 1.64 1.43 3klvA1 LEU 89 HG -0.15 0.16 -0.05 -0.04 1.64 1.55 3klvA1 LEU 89 HD13 -0.33 -0.04 -0.11 -0.04 0.93 0.40 3klvA1 LEU 89 HD23 -0.12 -0.01 -0.24 -0.04 0.89 0.48 3klvA1 GLY 90 H 0.00 0.55 -0.13 -0.55 8.43 8.31 3klvA1 GLY 90 HA2 0.01 0.03 0.28 -0.51 4.01 3.82 3klvA1 GLY 90 HA3 -0.00 0.04 0.82 -0.51 4.01 4.36 3klvA1 THR 91 H -0.01 0.03 0.11 -0.55 8.28 7.85 3klvA1 THR 91 HA -0.08 0.29 0.76 -0.75 4.39 4.60 3klvA1 THR 91 HB -0.04 0.08 0.02 -0.04 4.32 4.34 3klvA1 THR 91 HG23 0.04 0.01 -0.15 -0.04 1.22 1.07 3klvA1 ALA 92 H -0.03 0.13 -0.00 -0.55 8.40 7.95 3klvA1 ALA 92 HA -0.05 0.11 0.75 -0.75 4.34 4.40 3klvA1 ALA 92 HB3 -0.02 0.01 0.17 -0.04 1.41 1.53 3klvA1 ASN 93 H -0.16 0.51 -0.24 -0.55 8.53 8.09 3klvA1 ASN 93 HA -0.07 0.11 0.72 -0.75 4.76 4.77 3klvA1 ASN 93 HB2 -0.88 0.04 -0.28 -0.04 2.88 1.72 3klvA1 ASN 93 HB3 -0.72 -0.08 0.02 -0.04 2.79 1.97 3klvA1 ASN 93 HD21 -0.13 0.08 -0.07 -0.04 7.03 6.86 3klvA1 ASN 93 HD22 -0.62 0.44 -0.02 -0.04 7.74 7.50 3klvA1 ALA 94 H -0.04 -0.02 -0.26 -0.55 8.40 7.53 3klvA1 ALA 94 HA 0.02 0.14 0.55 -0.75 4.34 4.30 3klvA1 ALA 94 HB3 0.01 -0.02 0.08 -0.04 1.41 1.43 3klvA1 PRO 95 HA 0.00 0.34 0.51 -0.51 4.44 4.78 3klvA1 PRO 95 HB2 -0.03 -0.04 -0.05 -0.04 2.28 2.13 3klvA1 PRO 95 HB3 -0.13 -0.00 0.06 -0.04 2.02 1.90 3klvA1 PRO 95 HG2 0.12 -0.02 0.10 -0.04 2.03 2.19 3klvA1 PRO 95 HG3 0.07 -0.03 0.17 -0.04 2.03 2.20 3klvA1 PRO 95 HD2 0.07 0.05 0.21 -0.04 3.68 3.97 3klvA1 PRO 95 HD3 0.12 0.14 0.30 -0.04 3.65 4.17 3klvA1 LEU 96 H -0.04 0.41 0.34 -0.55 8.37 8.53 3klvA1 LEU 96 HA 0.01 0.13 0.76 -0.75 4.35 4.50 3klvA1 LEU 96 HB2 -0.01 0.05 0.14 -0.04 1.64 1.77 3klvA1 LEU 96 HB3 -0.00 0.03 -0.13 -0.04 1.64 1.50 3klvA1 LEU 96 HG 0.03 -0.05 -0.12 -0.04 1.64 1.46 3klvA1 LEU 96 HD13 0.03 0.02 -0.11 -0.04 0.93 0.83 3klvA1 LEU 96 HD23 0.03 0.02 -0.19 -0.04 0.89 0.71 3klvA1 SER 97 H 0.02 0.12 0.12 -0.55 8.46 8.17 3klvA1 SER 97 HA -0.00 0.18 0.67 -0.75 4.49 4.58 3klvA1 SER 97 HB2 0.03 -0.01 0.16 -0.04 3.95 4.09 3klvA1 SER 97 HB3 0.01 0.14 0.13 -0.04 3.93 4.17 3klvA1 ILE 98 H 0.01 0.20 0.15 -0.55 8.25 8.05 3klvA1 ILE 98 HA -0.03 0.11 0.35 -0.75 4.18 3.85 3klvA1 ILE 98 HB 0.01 -0.00 0.13 -0.04 1.89 1.99 3klvA1 ILE 98 HG12 -0.02 0.02 -0.01 -0.04 1.49 1.44 3klvA1 ILE 98 HG13 -0.01 0.01 0.08 -0.04 1.21 1.24 3klvA1 ILE 98 HG23 -0.05 0.03 -0.19 -0.04 0.93 0.68 3klvA1 ILE 98 HD13 -0.00 -0.00 0.01 -0.04 0.88 0.84 3klvA1 TYR 99 H 0.13 0.04 -0.14 -0.55 8.29 7.77 3klvA1 TYR 99 HA -0.05 0.20 0.53 -0.75 4.56 4.49 3klvA1 TYR 99 HB2 -0.03 0.06 0.16 -0.04 3.06 3.21 3klvA1 TYR 99 HB3 -0.02 -0.10 0.08 -0.04 2.98 2.90 3klvA1 TYR 99 HD2 -0.02 0.06 -0.17 -0.04 7.15 6.98 3klvA1 TYR 99 HE2 -0.01 0.02 -0.04 -0.04 6.85 6.78 3klvA1 GLU 100 H 0.14 0.01 -0.28 -0.55 8.60 7.93 3klvA1 GLU 100 HA 0.14 0.18 0.45 -0.75 4.29 4.30 3klvA1 GLU 100 HB2 0.06 -0.15 0.14 -0.04 2.09 2.09 3klvA1 GLU 100 HB3 0.05 0.06 -0.05 -0.04 1.99 2.01 3klvA1 GLU 100 HG2 0.11 0.16 0.04 -0.04 2.34 2.61 3klvA1 GLU 100 HG3 0.12 -0.08 0.02 -0.04 2.34 2.36 3klvA1 ALA 101 H -0.01 0.41 -0.36 -0.55 8.40 7.90 3klvA1 ALA 101 HA -0.01 0.09 0.44 -0.75 4.34 4.11 3klvA1 ALA 101 HB3 -0.05 0.00 -0.05 -0.04 1.41 1.28 3klvA1 ILE 102 H -0.11 0.29 -0.36 -0.55 8.25 7.52 3klvA1 ILE 102 HA -0.15 0.05 0.56 -0.75 4.18 3.89 3klvA1 ILE 102 HB -0.29 0.12 0.14 -0.04 1.89 1.82 3klvA1 ILE 102 HG12 -0.27 -0.08 -0.15 -0.04 1.49 0.95 3klvA1 ILE 102 HG13 -0.17 0.42 0.01 -0.04 1.21 1.44 3klvA1 ILE 102 HG23 -0.43 -0.01 -0.13 -0.04 0.93 0.32 3klvA1 ILE 102 HD13 -0.28 -0.06 -0.35 -0.04 0.88 0.16 3klvA1 LYS 103 H -0.17 0.44 0.11 -0.55 8.42 8.24 3klvA1 LYS 103 HA -0.06 0.07 0.72 -0.75 4.32 4.30 3klvA1 LYS 103 HB2 -0.07 0.08 0.06 -0.04 1.87 1.90 3klvA1 LYS 103 HB3 -0.05 -0.05 0.07 -0.04 1.79 1.72 3klvA1 LYS 103 HG2 -0.43 -0.12 0.00 -0.04 1.46 0.88 3klvA1 LYS 103 HG3 -0.96 -0.02 0.02 -0.04 1.46 0.46 3klvA1 LYS 103 HD2 -0.11 -0.02 0.06 -0.04 1.69 1.59 3klvA1 LYS 103 HD3 -0.26 0.19 0.02 -0.04 1.68 1.60 3klvA1 LYS 103 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.93 3klvA1 LYS 103 HE3 0.01 -0.04 0.02 -0.04 2.99 2.94 3klvA1 GLY 104 H -0.01 0.11 -0.28 -0.55 8.43 7.70 3klvA1 GLY 104 HA2 0.03 0.08 0.17 -0.51 4.01 3.78 3klvA1 GLY 104 HA3 0.03 0.20 0.25 -0.51 4.01 3.98 3klvA1 VAL 105 H 0.05 0.37 0.19 -0.55 8.24 8.30 3klvA1 VAL 105 HA 0.05 0.09 0.51 -0.75 4.13 4.03 3klvA1 VAL 105 HB 0.04 -0.11 0.18 -0.04 2.12 2.19 3klvA1 VAL 105 HG13 0.05 -0.00 -0.30 -0.04 0.97 0.67 3klvA1 VAL 105 HG23 0.05 0.08 -0.16 -0.04 0.95 0.87 3klvA1 ASP 106 H 0.03 0.12 0.14 -0.55 8.40 8.14 3klvA1 ASP 106 HA 0.03 0.04 0.59 -0.75 4.63 4.54 3klvA1 ASP 106 HB2 0.02 -0.00 0.17 -0.04 2.71 2.87 3klvA1 ASP 106 HB3 0.03 0.07 0.02 -0.04 2.70 2.77 3klvA1 GLY 107 H 0.05 0.13 0.15 -0.55 8.43 8.22 3klvA1 GLY 107 HA2 0.09 0.02 0.35 -0.51 4.01 3.95 3klvA1 GLY 107 HA3 0.10 0.22 0.67 -0.51 4.01 4.49 3klvA1 LEU 108 H 0.07 0.42 -0.58 -0.55 8.37 7.74 3klvA1 LEU 108 HA 0.15 0.12 0.99 -0.75 4.35 4.85 3klvA1 LEU 108 HB2 0.11 0.04 -0.13 -0.04 1.64 1.61 3klvA1 LEU 108 HB3 0.07 -0.21 0.04 -0.04 1.64 1.49 3klvA1 LEU 108 HG 0.07 0.26 -0.20 -0.04 1.64 1.74 3klvA1 LEU 108 HD13 0.15 -0.06 0.03 -0.04 0.93 1.01 3klvA1 LEU 108 HD23 0.07 0.02 -0.03 -0.04 0.89 0.90 3klvA1 ASP 109 H 0.04 0.07 0.09 -0.55 8.40 8.05 3klvA1 ASP 109 HA 0.03 0.06 0.58 -0.75 4.63 4.54 3klvA1 ASP 109 HB2 0.02 -0.10 0.11 -0.04 2.71 2.70 3klvA1 ASP 109 HB3 0.03 0.20 -0.02 -0.04 2.70 2.86 3klvA1 ALA 110 H 0.03 0.02 0.13 -0.55 8.40 8.04 3klvA1 ALA 110 HA 0.02 0.03 -0.05 -0.75 4.34 3.59 3klvA1 ALA 110 HB3 0.03 0.07 0.21 -0.04 1.41 1.68 3klvA1 MET 111 H 0.05 0.59 0.20 -0.55 8.47 8.76 3klvA1 MET 111 HA 0.10 -0.00 0.54 -0.75 4.52 4.40 3klvA1 MET 111 HB2 0.08 0.04 0.12 -0.04 2.15 2.35 3klvA1 MET 111 HB3 0.30 -0.04 -0.05 -0.04 2.03 2.19 3klvA1 MET 111 HG2 0.07 -0.09 -0.00 -0.04 2.63 2.56 3klvA1 MET 111 HG3 0.02 0.25 0.08 -0.04 2.56 2.87 3klvA1 MET 111 HE3 0.06 -0.02 -0.07 -0.04 2.10 2.03 3klvA1 GLU 112 H 0.10 0.07 0.10 -0.55 8.60 8.32 3klvA1 GLU 112 HA -0.01 0.18 0.52 -0.75 4.29 4.24 3klvA1 GLU 112 HB2 0.02 -0.02 0.14 -0.04 2.09 2.18 3klvA1 GLU 112 HB3 -0.05 -0.11 -0.06 -0.04 1.99 1.74 3klvA1 GLU 112 HG2 0.02 0.07 -0.00 -0.04 2.34 2.39 3klvA1 GLU 112 HG3 -0.00 -0.03 0.00 -0.04 2.34 2.27 3klvA1 PRO 113 HA -2.08 0.07 0.28 -0.51 4.44 2.20 3klvA1 PRO 113 HB2 -0.35 -0.02 -0.01 -0.04 2.28 1.86 3klvA1 PRO 113 HB3 -0.36 0.05 0.09 -0.04 2.02 1.75 3klvA1 PRO 113 HG2 -0.16 -0.02 0.08 -0.04 2.03 1.89 3klvA1 PRO 113 HG3 -0.11 0.08 0.08 -0.04 2.03 2.04 3klvA1 PRO 113 HD2 -0.09 0.04 0.21 -0.04 3.68 3.79 3klvA1 PRO 113 HD3 -0.05 0.37 0.26 -0.04 3.65 4.19 3klvA1 ASP 114 H -0.20 0.12 -0.26 -0.55 8.40 7.51 3klvA1 ASP 114 HA -0.18 0.16 0.98 -0.75 4.63 4.84 3klvA1 ASP 114 HB2 -0.14 -0.03 -0.07 -0.04 2.71 2.44 3klvA1 ASP 114 HB3 -0.10 0.02 0.12 -0.04 2.70 2.71 3klvA1 THR 115 H -0.12 0.25 -0.23 -0.55 8.28 7.64 3klvA1 THR 115 HA -0.06 0.22 0.91 -0.75 4.39 4.70 3klvA1 THR 115 HB -0.03 -0.09 0.17 -0.04 4.32 4.33 3klvA1 THR 115 HG23 -0.04 -0.02 -0.09 -0.04 1.22 1.02 3klvA1 ALA 116 H -0.04 0.09 0.13 -0.55 8.40 8.03 3klvA1 ALA 116 HA 0.05 0.13 0.45 -0.75 4.34 4.21 3klvA1 ALA 116 HB3 0.02 0.00 0.10 -0.04 1.41 1.48 3klvA1 PRO 117 HA 0.17 0.12 0.64 -0.51 4.44 4.86 3klvA1 PRO 117 HB2 0.36 -0.08 -0.03 -0.04 2.28 2.48 3klvA1 PRO 117 HB3 0.08 0.02 -0.11 -0.04 2.02 1.97 3klvA1 PRO 117 HG2 0.32 0.05 -0.05 -0.04 2.03 2.30 3klvA1 PRO 117 HG3 0.16 0.30 -0.01 -0.04 2.03 2.44 3klvA1 PRO 117 HD2 0.19 0.04 0.21 -0.04 3.68 4.08 3klvA1 PRO 117 HD3 0.11 0.15 0.22 -0.04 3.65 4.09 3klvA1 GLY 118 H 0.24 0.05 -0.08 -0.55 8.43 8.09 3klvA1 GLY 118 HA2 0.20 0.09 0.18 -0.51 4.01 3.97 3klvA1 GLY 118 HA3 0.19 0.21 0.29 -0.51 4.01 4.19 3klvA1 LEU 119 H 0.05 0.32 0.15 -0.55 8.37 8.33 3klvA1 LEU 119 HA -0.08 -0.09 0.73 -0.75 4.35 4.16 3klvA1 LEU 119 HB2 -0.06 0.15 0.07 -0.04 1.64 1.77 3klvA1 LEU 119 HB3 -0.12 0.02 0.05 -0.04 1.64 1.55 3klvA1 LEU 119 HG -0.00 -0.03 -0.12 -0.04 1.64 1.45 3klvA1 LEU 119 HD13 -0.04 0.03 -0.20 -0.04 0.93 0.67 3klvA1 LEU 119 HD23 -0.03 -0.01 -0.10 -0.04 0.89 0.71 3klvA1 PRO 120 HA -0.18 0.06 0.35 -0.51 4.44 4.16 3klvA1 PRO 120 HB2 -0.22 0.06 0.08 -0.04 2.28 2.16 3klvA1 PRO 120 HB3 -0.22 0.07 0.07 -0.04 2.02 1.90 3klvA1 PRO 120 HG2 -0.63 0.04 -0.03 -0.04 2.03 1.37 3klvA1 PRO 120 HG3 -0.39 0.09 0.04 -0.04 2.03 1.72 3klvA1 PRO 120 HD2 -2.13 0.03 0.15 -0.04 3.68 1.69 3klvA1 PRO 120 HD3 -0.68 0.20 0.38 -0.04 3.65 3.50 3klvA1 TRP 121 H -0.66 0.22 -0.27 -0.55 7.97 6.71 3klvA1 TRP 121 HA 0.05 0.06 0.28 -0.75 4.62 4.26 3klvA1 TRP 121 HB2 0.07 0.13 -0.08 -0.04 3.23 3.31 3klvA1 TRP 121 HB3 0.06 0.02 0.01 -0.04 3.23 3.27 3klvA1 TRP 121 HD1 0.08 0.18 -0.27 -0.04 7.22 7.17 3klvA1 TRP 121 HE1 0.09 -0.16 0.00 -0.04 10.20 10.09 3klvA1 TRP 121 HE3 0.05 0.02 -0.07 -0.04 7.59 7.55 3klvA1 TRP 121 HZ2 0.09 -0.00 -0.07 -0.04 7.44 7.42 3klvA1 TRP 121 HZ3 0.04 0.02 -0.04 -0.04 7.13 7.11 3klvA1 TRP 121 HH2 0.06 0.00 -0.08 -0.04 7.19 7.14 3klvA1 ALA 122 H 0.14 0.25 -0.23 -0.55 8.40 8.02 3klvA1 ALA 122 HA 0.16 0.09 0.45 -0.75 4.34 4.27 3klvA1 ALA 122 HB3 0.12 0.01 0.01 -0.04 1.41 1.51 3klvA1 LEU 123 H 0.05 0.50 -0.48 -0.55 8.37 7.90 3klvA1 LEU 123 HA 0.05 0.15 0.77 -0.75 4.35 4.56 3klvA1 LEU 123 HB2 -0.01 0.16 0.13 -0.04 1.64 1.89 3klvA1 LEU 123 HB3 0.01 -0.02 0.20 -0.04 1.64 1.79 3klvA1 LEU 123 HG -0.00 -0.11 -0.14 -0.04 1.64 1.34 3klvA1 LEU 123 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.80 3klvA1 LEU 123 HD23 0.01 0.01 -0.08 -0.04 0.89 0.79 3klvA1 GLN 124 H 0.11 0.03 -0.40 -0.55 8.47 7.66 3klvA1 GLN 124 HA 0.07 0.13 0.62 -0.75 4.36 4.44 3klvA1 GLN 124 HB2 0.21 0.03 0.03 -0.04 2.15 2.38 3klvA1 GLN 124 HB3 0.13 -0.04 0.15 -0.04 2.02 2.22 3klvA1 GLN 124 HG2 0.08 0.04 -0.01 -0.04 2.40 2.48 3klvA1 GLN 124 HG3 0.08 -0.02 -0.89 -0.04 2.39 1.52 3klvA1 GLN 124 HE21 0.10 -0.06 -0.09 -0.04 6.97 6.87 3klvA1 GLN 124 HE22 0.03 0.05 -0.09 -0.04 7.69 7.64 3klvA1 GLY 125 H 0.09 0.06 0.04 -0.55 8.43 8.08 3klvA1 GLY 125 HA2 0.06 0.03 0.32 -0.51 4.01 3.91 3klvA1 GLY 125 HA3 0.05 0.06 0.36 -0.51 4.01 3.97 3klvA1 LYS 126 H 0.13 0.17 -0.36 -0.55 8.42 7.81 3klvA1 LYS 126 HA 0.04 0.06 0.61 -0.75 4.32 4.28 3klvA1 LYS 126 HB2 0.16 -0.04 0.05 -0.04 1.87 2.01 3klvA1 LYS 126 HB3 0.01 -0.01 -0.02 -0.04 1.79 1.73 3klvA1 LYS 126 HG2 0.06 0.03 -0.05 -0.04 1.46 1.46 3klvA1 LYS 126 HG3 0.14 0.06 -0.12 -0.04 1.46 1.50 3klvA1 LYS 126 HD2 0.29 -0.06 -0.02 -0.04 1.69 1.86 3klvA1 LYS 126 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.58 3klvA1 LYS 126 HE2 0.08 0.02 -0.00 -0.04 2.99 3.04 3klvA1 LYS 126 HE3 0.15 0.05 0.01 -0.04 2.99 3.16 3klvA1 ARG 127 H 0.01 0.08 0.15 -0.55 8.46 8.14 3klvA1 ARG 127 HA 0.03 0.23 0.68 -0.75 4.34 4.53 3klvA1 ARG 127 HB2 -0.02 -0.16 0.12 -0.04 1.90 1.79 3klvA1 ARG 127 HB3 -0.02 0.04 0.20 -0.04 1.80 1.98 3klvA1 ARG 127 HG2 -0.01 0.03 0.05 -0.04 1.67 1.70 3klvA1 ARG 127 HG3 0.01 0.10 -0.04 -0.04 1.67 1.69 3klvA1 ARG 127 HD2 0.00 0.08 0.07 -0.04 3.22 3.33 3klvA1 ARG 127 HD3 0.01 -0.03 0.22 -0.04 3.22 3.38 3klvA1 ARG 128 H -0.04 0.26 0.20 -0.55 8.46 8.33 3klvA1 ARG 128 HA 0.00 0.10 0.63 -0.75 4.34 4.32 3klvA1 ARG 128 HB2 -0.13 0.15 0.20 -0.04 1.90 2.08 3klvA1 ARG 128 HB3 0.08 0.00 0.01 -0.04 1.80 1.86 3klvA1 ARG 128 HG2 0.09 -0.12 -0.08 -0.04 1.67 1.51 3klvA1 ARG 128 HG3 0.03 0.20 -0.18 -0.04 1.67 1.68 3klvA1 ARG 128 HD2 -0.03 -0.23 -0.15 -0.04 3.22 2.76 3klvA1 ARG 128 HD3 0.16 0.04 -0.07 -0.04 3.22 3.32 3klvA1 GLY 129 H -0.06 0.13 0.11 -0.55 8.43 8.07 3klvA1 GLY 129 HA2 0.14 0.25 0.58 -0.51 4.01 4.47 3klvA1 GLY 129 HA3 -0.01 0.03 0.37 -0.51 4.01 3.88 3klvA1 ALA 130 H -0.02 0.05 -0.74 -0.55 8.40 7.14 3klvA1 ALA 130 HA -0.02 0.15 0.52 -0.75 4.34 4.24 3klvA1 ALA 130 HB3 -0.03 0.04 0.03 -0.04 1.41 1.41 3klvA1 LEU 131 H -0.07 0.28 -0.30 -0.55 8.37 7.74 3klvA1 LEU 131 HA -0.21 0.10 0.87 -0.75 4.35 4.36 3klvA1 LEU 131 HB2 -0.25 0.13 0.13 -0.04 1.64 1.60 3klvA1 LEU 131 HB3 -0.44 -0.14 0.03 -0.04 1.64 1.05 3klvA1 LEU 131 HG -0.34 0.09 -0.14 -0.04 1.64 1.21 3klvA1 LEU 131 HD13 -1.20 -0.01 -0.03 -0.04 0.93 -0.36 3klvA1 LEU 131 HD23 -0.72 0.00 -0.06 -0.04 0.89 0.07 3klvA1 ILE 132 H 0.03 0.55 0.20 -0.55 8.25 8.48 3klvA1 ILE 132 HA -0.10 0.11 1.08 -0.75 4.18 4.51 3klvA1 ILE 132 HB -0.04 0.06 0.01 -0.04 1.89 1.88 3klvA1 ILE 132 HG12 -0.16 -0.02 -0.08 -0.04 1.49 1.19 3klvA1 ILE 132 HG13 -0.13 -0.13 -0.32 -0.04 1.21 0.59 3klvA1 ILE 132 HG23 -0.60 0.01 -0.31 -0.04 0.93 -0.00 3klvA1 ILE 132 HD13 -0.19 0.01 -0.14 -0.04 0.88 0.52 3klvA1 ASP 133 H -0.11 1.16 0.28 -0.55 8.40 9.18 3klvA1 ASP 133 HA 0.07 0.19 0.92 -0.75 4.63 5.05 3klvA1 ASP 133 HB2 -0.01 0.11 -0.03 -0.04 2.71 2.73 3klvA1 ASP 133 HB3 -0.04 -0.18 0.20 -0.04 2.70 2.64 3klvA1 PHE 134 H 0.40 0.29 0.05 -0.55 8.34 8.52 3klvA1 PHE 134 HA -0.08 0.12 0.30 -0.75 4.62 4.21 3klvA1 PHE 134 HB2 -0.04 -0.04 0.06 -0.04 3.15 3.09 3klvA1 PHE 134 HB3 -0.05 0.11 0.05 -0.04 3.06 3.12 3klvA1 PHE 134 HD2 -0.05 0.13 -0.13 -0.04 7.28 7.19 3klvA1 PHE 134 HE2 -0.04 0.02 -0.37 -0.04 7.38 6.94 3klvA1 PHE 134 HZ -0.03 -0.02 -0.12 -0.04 7.32 7.10 3klvA1 GLU 135 H 0.07 -0.04 -0.33 -0.55 8.60 7.76 3klvA1 GLU 135 HA 0.02 0.18 0.60 -0.75 4.29 4.34 3klvA1 ASN 136 H 0.00 0.03 -0.02 -0.55 8.53 7.99 3klvA1 ASN 136 HA 0.05 0.14 0.32 -0.75 4.76 4.53 3klvA1 ASN 136 HB2 0.02 -0.02 -0.09 -0.04 2.88 2.75 3klvA1 ASN 136 HB3 0.06 0.04 0.08 -0.04 2.79 2.93 3klvA1 ASN 136 HD21 0.02 0.01 -0.00 -0.04 7.03 7.01 3klvA1 ASN 136 HD22 0.02 0.02 -0.02 -0.04 7.74 7.72 3klvA1 GLY 137 H -0.13 0.13 -0.73 -0.55 8.43 7.15 3klvA1 GLY 137 HA2 -0.28 0.04 0.24 -0.51 4.01 3.50 3klvA1 GLY 137 HA3 -0.44 0.03 0.47 -0.51 4.01 3.56 3klvA1 THR 138 H -0.11 0.31 0.14 -0.55 8.28 8.07 3klvA1 THR 138 HA -0.04 0.21 0.87 -0.75 4.39 4.67 3klvA1 THR 138 HB -0.02 0.05 0.03 -0.04 4.32 4.33 3klvA1 THR 138 HG23 0.02 0.04 -0.26 -0.04 1.22 0.98 3klvA1 VAL 139 H -0.04 0.22 0.17 -0.55 8.24 8.04 3klvA1 VAL 139 HA -0.09 0.18 1.12 -0.75 4.13 4.59 3klvA1 VAL 139 HB -0.07 -0.04 0.09 -0.04 2.12 2.06 3klvA1 VAL 139 HG13 -0.09 0.01 -0.22 -0.04 0.97 0.62 3klvA1 VAL 139 HG23 -0.03 0.01 -0.07 -0.04 0.95 0.83 3klvA1 GLY 140 H -0.09 0.52 0.32 -0.55 8.43 8.63 3klvA1 GLY 140 HA2 -0.03 0.17 0.61 -0.51 4.01 4.25 3klvA1 GLY 140 HA3 -0.06 0.11 0.39 -0.51 4.01 3.93 3klvA1 PRO 141 HA 0.01 0.08 0.38 -0.51 4.44 4.40 3klvA1 PRO 141 HB2 0.03 -0.03 0.14 -0.04 2.28 2.37 3klvA1 PRO 141 HB3 0.02 0.08 0.09 -0.04 2.02 2.17 3klvA1 PRO 141 HG2 0.01 0.08 0.12 -0.04 2.03 2.20 3klvA1 PRO 141 HG3 0.01 0.08 0.12 -0.04 2.03 2.19 3klvA1 PRO 141 HD2 -0.02 0.14 0.23 -0.04 3.68 3.99 3klvA1 PRO 141 HD3 -0.01 0.18 0.23 -0.04 3.65 4.01 3klvA1 GLU 142 H 0.01 0.17 -0.06 -0.55 8.60 8.16 3klvA1 GLU 142 HA 0.16 0.09 0.34 -0.75 4.29 4.12 3klvA1 GLU 142 HB2 -0.21 -0.06 0.07 -0.04 2.09 1.85 3klvA1 GLU 142 HB3 0.44 0.05 0.00 -0.04 1.99 2.44 3klvA1 GLU 142 HG2 0.16 0.06 0.02 -0.04 2.34 2.54 3klvA1 GLU 142 HG3 0.17 0.03 0.05 -0.04 2.34 2.55 3klvA1 VAL 143 H -0.08 0.10 -0.21 -0.55 8.24 7.50 3klvA1 VAL 143 HA 0.08 0.02 0.35 -0.75 4.13 3.83 3klvA1 VAL 143 HB -0.07 0.07 0.13 -0.04 2.12 2.21 3klvA1 VAL 143 HG13 -0.03 0.00 -0.18 -0.04 0.97 0.73 3klvA1 VAL 143 HG23 -0.18 -0.00 -0.02 -0.04 0.95 0.71 3klvA1 GLU 144 H -0.00 0.60 -0.06 -0.55 8.60 8.59 3klvA1 GLU 144 HA 0.01 -0.02 0.34 -0.75 4.29 3.86 3klvA1 GLU 144 HB2 -0.00 0.05 0.01 -0.04 2.09 2.11 3klvA1 GLU 144 HB3 0.01 0.06 0.08 -0.04 1.99 2.10 3klvA1 GLU 144 HG2 0.01 -0.06 -0.07 -0.04 2.34 2.18 3klvA1 GLU 144 HG3 0.01 -0.01 0.00 -0.04 2.34 2.29 3klvA1 ALA 145 H 0.05 0.76 -0.10 -0.55 8.40 8.57 3klvA1 ALA 145 HA 0.04 -0.04 0.44 -0.75 4.34 4.03 3klvA1 ALA 145 HB3 0.08 0.04 0.10 -0.04 1.41 1.58 3klvA1 ALA 146 H 0.11 0.51 -0.25 -0.55 8.40 8.21 3klvA1 ALA 146 HA 0.16 -0.01 0.49 -0.75 4.34 4.23 3klvA1 ALA 146 HB3 0.19 -0.00 0.12 -0.04 1.41 1.68 3klvA1 LEU 147 H 0.01 0.50 -0.03 -0.55 8.37 8.31 3klvA1 LEU 147 HA -0.12 0.02 0.46 -0.75 4.35 3.95 3klvA1 LEU 147 HB2 0.01 0.14 0.18 -0.04 1.64 1.93 3klvA1 LEU 147 HB3 0.05 -0.03 0.00 -0.04 1.64 1.62 3klvA1 LEU 147 HG 0.01 0.06 -0.18 -0.04 1.64 1.50 3klvA1 LEU 147 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.84 3klvA1 LEU 147 HD23 0.08 -0.01 -0.07 -0.04 0.89 0.85 3klvA1 LYS 148 H 0.00 0.57 -0.04 -0.55 8.42 8.40 3klvA1 LYS 148 HA -0.02 0.02 0.47 -0.75 4.32 4.04 3klvA1 LYS 148 HB2 0.00 -0.01 0.11 -0.04 1.87 1.93 3klvA1 LYS 148 HB3 0.01 0.15 0.16 -0.04 1.79 2.07 3klvA1 LYS 148 HG2 -0.01 0.01 -0.22 -0.04 1.46 1.20 3klvA1 LYS 148 HG3 -0.01 -0.03 0.02 -0.04 1.46 1.41 3klvA1 LYS 148 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 3klvA1 LYS 148 HD3 0.01 0.01 -0.01 -0.04 1.68 1.66 3klvA1 LYS 148 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 3klvA1 LYS 148 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92 3klvA1 LEU 149 H 0.02 0.47 -0.14 -0.55 8.37 8.17 3klvA1 LEU 149 HA 0.01 0.02 0.36 -0.75 4.35 3.98 3klvA1 LEU 149 HB2 0.16 0.20 0.16 -0.04 1.64 2.11 3klvA1 LEU 149 HB3 0.21 -0.07 -0.15 -0.04 1.64 1.59 3klvA1 LEU 149 HG 0.09 0.17 0.08 -0.04 1.64 1.93 3klvA1 LEU 149 HD13 0.16 -0.01 -0.01 -0.04 0.93 1.03 3klvA1 LEU 149 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.85 3klvA1 MET 150 H -0.14 0.48 -0.29 -0.55 8.47 7.97 3klvA1 MET 150 HA -0.12 -0.05 0.40 -0.75 4.52 4.00 3klvA1 MET 150 HB2 -0.62 0.09 0.16 -0.04 2.15 1.74 3klvA1 MET 150 HB3 -1.10 -0.02 -0.01 -0.04 2.03 0.86 3klvA1 MET 150 HG2 -0.13 0.00 -0.01 -0.04 2.63 2.44 3klvA1 MET 150 HG3 -0.60 0.05 0.00 -0.04 2.56 1.97 3klvA1 MET 150 HE3 -0.31 0.02 -0.23 -0.04 2.10 1.54 3klvA1 GLU 151 H -0.19 0.54 -0.13 -0.55 8.60 8.27 3klvA1 GLU 151 HA -0.10 -0.00 0.57 -0.75 4.29 4.01 3klvA1 GLU 151 HB2 -0.06 0.14 0.23 -0.04 2.09 2.36 3klvA1 GLU 151 HB3 -0.02 -0.07 0.05 -0.04 1.99 1.91 3klvA1 GLU 151 HG2 0.07 -0.07 0.03 -0.04 2.34 2.33 3klvA1 GLU 151 HG3 -0.02 0.40 0.07 -0.04 2.34 2.75 3klvA1 LYS 152 H -0.14 0.65 -0.05 -0.55 8.42 8.33 3klvA1 LYS 152 HA -0.14 0.02 0.41 -0.75 4.32 3.86 3klvA1 LYS 152 HB2 -0.08 0.06 0.16 -0.04 1.87 1.97 3klvA1 LYS 152 HB3 -0.08 -0.04 0.05 -0.04 1.79 1.67 3klvA1 LYS 152 HG2 -0.05 -0.02 0.02 -0.04 1.46 1.37 3klvA1 LYS 152 HG3 -0.05 0.03 -0.01 -0.04 1.46 1.39 3klvA1 LYS 152 HD2 -0.02 -0.04 -0.08 -0.04 1.69 1.51 3klvA1 LYS 152 HD3 -0.03 0.00 -0.01 -0.04 1.68 1.60 3klvA1 LYS 152 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.89 3klvA1 LYS 152 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 3klvA1 ARG 153 H -0.52 0.17 -0.73 -0.55 8.46 6.83 3klvA1 ARG 153 HA -1.99 0.03 0.29 -0.75 4.34 1.91 3klvA1 ARG 153 HB2 -0.48 0.30 0.14 -0.04 1.90 1.82 3klvA1 ARG 153 HB3 -0.86 -0.07 0.24 -0.04 1.80 1.07 3klvA1 ARG 153 HG2 -2.09 -0.02 0.02 -0.04 1.67 -0.46 3klvA1 ARG 153 HG3 -0.68 0.14 -0.20 -0.04 1.67 0.88 3klvA1 ARG 153 HD2 -0.33 -0.00 -0.03 -0.04 3.22 2.82 3klvA1 ARG 153 HD3 -0.66 -0.03 0.02 -0.04 3.22 2.50 3klvA1 GLU 154 H -0.09 0.43 -0.15 -0.55 8.60 8.24 3klvA1 GLU 154 HA 0.11 0.24 0.80 -0.75 4.29 4.68 3klvA1 GLU 154 HB2 0.00 -0.03 -0.02 -0.04 2.09 2.00 3klvA1 GLU 154 HB3 0.03 -0.07 0.11 -0.04 1.99 2.03 3klvA1 GLU 154 HG2 0.01 -0.04 -0.02 -0.04 2.34 2.26 3klvA1 GLU 154 HG3 -0.02 0.16 -0.32 -0.04 2.34 2.11 3klvA1 TYR 155 H 0.41 0.10 -0.29 -0.55 8.29 7.96 3klvA1 TYR 155 HA 0.12 0.02 0.43 -0.75 4.56 4.38 3klvA1 TYR 155 HB2 0.13 -0.08 -0.21 -0.04 3.06 2.86 3klvA1 TYR 155 HB3 0.49 0.04 -0.04 -0.04 2.98 3.43 3klvA1 TYR 155 HD2 0.24 0.01 -0.11 -0.04 7.15 7.24 3klvA1 TYR 155 HE2 0.11 -0.04 -0.08 -0.04 6.85 6.79 3klvA1 LYS 156 H -0.37 0.15 0.20 -0.55 8.42 7.85 3klvA1 LYS 156 HA -0.20 0.22 0.87 -0.75 4.32 4.46 3klvA1 LYS 156 HB2 -0.18 -0.07 0.07 -0.04 1.87 1.65 3klvA1 LYS 156 HB3 -0.19 0.01 0.02 -0.04 1.79 1.60 3klvA1 LYS 156 HG2 -0.03 0.11 -0.33 -0.04 1.46 1.17 3klvA1 LYS 156 HG3 -0.07 -0.05 -0.04 -0.04 1.46 1.26 3klvA1 LYS 156 HD2 -0.11 -0.04 -0.01 -0.04 1.69 1.50 3klvA1 LYS 156 HD3 -0.05 0.13 -0.09 -0.04 1.68 1.64 3klvA1 LYS 156 HE2 0.02 0.05 -0.11 -0.04 2.99 2.91 3klvA1 LYS 156 HE3 -0.03 -0.06 -0.05 -0.04 2.99 2.81 3klvA1 PHE 157 H -0.53 0.32 0.19 -0.55 8.34 7.77 3klvA1 PHE 157 HA -0.26 0.10 0.73 -0.75 4.62 4.44 3klvA1 PHE 157 HB2 -0.03 -0.01 0.15 -0.04 3.15 3.22 3klvA1 PHE 157 HB3 -0.23 0.01 -0.24 -0.04 3.06 2.55 3klvA1 PHE 157 HD2 0.03 -0.02 -0.31 -0.04 7.28 6.94 3klvA1 PHE 157 HE2 -0.07 0.01 -0.08 -0.04 7.38 7.20 3klvA1 PHE 157 HZ -0.13 0.28 -0.13 -0.04 7.32 7.30 3klvA1 ALA 158 H 0.09 0.20 0.21 -0.55 8.40 8.35 3klvA1 ALA 158 HA -0.16 0.23 0.87 -0.75 4.34 4.53 3klvA1 ALA 158 HB3 -0.09 -0.01 -0.04 -0.04 1.41 1.23 3klvA1 CYS 159 H -0.17 0.70 0.37 -0.55 8.50 8.85 3klvA1 CYS 159 HA 0.03 0.19 0.76 -0.75 4.58 4.81 3klvA1 CYS 159 HB2 -0.25 -0.07 -0.05 -0.04 2.97 2.56 3klvA1 CYS 159 HB3 -0.00 0.01 -0.24 -0.04 2.97 2.70 3klvA1 GLN 160 H 0.07 0.70 0.23 -0.55 8.47 8.92 3klvA1 GLN 160 HA -0.03 0.19 0.98 -0.75 4.36 4.74 3klvA1 GLN 160 HB2 0.02 -0.13 0.04 -0.04 2.15 2.04 3klvA1 GLN 160 HB3 0.08 -0.02 0.18 -0.04 2.02 2.22 3klvA1 GLN 160 HG2 -0.58 0.16 -0.17 -0.04 2.40 1.78 3klvA1 GLN 160 HG3 -0.16 0.02 0.03 -0.04 2.39 2.24 3klvA1 GLN 160 HE21 0.24 -0.04 -0.06 -0.04 6.97 7.07 3klvA1 GLN 160 HE22 0.22 -0.00 -0.03 -0.04 7.69 7.83 3klvA1 THR 161 H 0.01 0.48 0.25 -0.55 8.28 8.47 3klvA1 THR 161 HA 0.13 0.15 0.56 -0.75 4.39 4.48 3klvA1 THR 161 HB 0.33 -0.08 0.08 -0.04 4.32 4.62 3klvA1 THR 161 HG23 0.14 -0.01 -0.18 -0.04 1.22 1.13 3klvA1 PHE 162 H 0.21 0.46 0.38 -0.55 8.34 8.83 3klvA1 PHE 162 HA 0.10 0.13 0.91 -0.75 4.62 5.01 3klvA1 PHE 162 HB2 0.07 0.02 0.17 -0.04 3.15 3.38 3klvA1 PHE 162 HB3 0.06 0.05 -0.00 -0.04 3.06 3.12 3klvA1 PHE 162 HD2 0.07 0.02 0.06 -0.04 7.28 7.39 3klvA1 PHE 162 HE2 0.06 -0.04 0.02 -0.04 7.38 7.39 3klvA1 PHE 162 HZ 0.06 -0.06 0.01 -0.04 7.32 7.30 3klvA1 LEU 163 H 0.22 0.14 0.12 -0.55 8.37 8.31 3klvA1 LEU 163 HA 0.08 0.21 0.74 -0.75 4.35 4.62 3klvA1 LEU 163 HB2 0.10 -0.03 0.04 -0.04 1.64 1.71 3klvA1 LEU 163 HB3 0.05 0.11 -0.02 -0.04 1.64 1.74 3klvA1 LEU 163 HG 0.16 -0.09 -0.02 -0.04 1.64 1.65 3klvA1 LEU 163 HD13 0.10 -0.00 -0.03 -0.04 0.93 0.95 3klvA1 LEU 163 HD23 0.04 0.01 -0.16 -0.04 0.89 0.74 3klvA1 LYS 164 H 0.04 0.74 0.25 -0.55 8.42 8.90 3klvA1 LYS 164 HA 0.04 0.04 0.48 -0.75 4.32 4.13 3klvA1 LYS 164 HB2 0.04 0.09 -0.12 -0.04 1.87 1.83 3klvA1 LYS 164 HB3 0.02 -0.08 0.10 -0.04 1.79 1.79 3klvA1 LYS 164 HG2 0.01 -0.04 -0.21 -0.04 1.46 1.18 3klvA1 LYS 164 HG3 0.02 0.00 -0.10 -0.04 1.46 1.35 3klvA1 LYS 164 HD2 0.04 0.04 -0.18 -0.04 1.69 1.55 3klvA1 LYS 164 HD3 0.02 -0.02 -0.11 -0.04 1.68 1.53 3klvA1 LYS 164 HE2 0.02 -0.02 -0.08 -0.04 2.99 2.87 3klvA1 LYS 164 HE3 0.01 -0.01 -0.09 -0.04 2.99 2.85 3klvA1 ASP 165 H 0.01 0.19 0.13 -0.55 8.40 8.18 3klvA1 ASP 165 HA -0.00 0.13 0.49 -0.75 4.63 4.49 3klvA1 ASP 165 HB2 0.01 0.10 0.11 -0.04 2.71 2.89 3klvA1 ASP 165 HB3 -0.00 -0.00 0.23 -0.04 2.70 2.88 3klvA1 GLU 166 H -0.02 0.48 0.15 -0.55 8.60 8.66 3klvA1 GLU 166 HA -0.03 0.17 0.84 -0.75 4.29 4.52 3klvA1 GLU 166 HB2 -0.02 0.01 0.06 -0.04 2.09 2.10 3klvA1 GLU 166 HB3 -0.01 -0.03 -0.19 -0.04 1.99 1.71 3klvA1 GLU 166 HG2 -0.01 0.13 -0.07 -0.04 2.34 2.36 3klvA1 GLU 166 HG3 -0.01 0.05 -0.33 -0.04 2.34 2.01 3klvA1 ILE 167 H -0.04 0.14 0.08 -0.55 8.25 7.88 3klvA1 ILE 167 HA -0.13 0.19 0.55 -0.75 4.18 4.04 3klvA1 ILE 167 HB -0.02 -0.02 -0.07 -0.04 1.89 1.73 3klvA1 ILE 167 HG12 -0.17 0.00 -0.24 -0.04 1.49 1.05 3klvA1 ILE 167 HG13 -0.05 -0.13 -0.09 -0.04 1.21 0.91 3klvA1 ILE 167 HG23 -0.06 -0.00 -0.28 -0.04 0.93 0.55 3klvA1 ILE 167 HD13 0.08 0.04 -0.12 -0.04 0.88 0.85 3klvA1 ARG 168 H -0.00 0.82 0.25 -0.55 8.46 8.97 3klvA1 ARG 168 HA 0.13 0.16 0.78 -0.75 4.34 4.65 3klvA1 ARG 168 HB2 -0.01 -0.00 -0.16 -0.04 1.90 1.69 3klvA1 ARG 168 HB3 0.02 0.01 0.04 -0.04 1.80 1.83 3klvA1 ARG 168 HG2 0.01 0.15 -0.59 -0.04 1.67 1.20 3klvA1 ARG 168 HG3 -0.01 -0.00 -0.34 -0.04 1.67 1.27 3klvA1 ARG 168 HD2 -0.00 -0.09 -0.03 -0.04 3.22 3.05 3klvA1 ARG 168 HD3 -0.01 0.09 -0.10 -0.04 3.22 3.16 3klvA1 PRO 169 HA -0.65 0.29 0.70 -0.51 4.44 4.26 3klvA1 PRO 169 HB2 -0.16 -0.14 0.07 -0.04 2.28 2.02 3klvA1 PRO 169 HB3 -0.28 0.09 0.17 -0.04 2.02 1.96 3klvA1 PRO 169 HG2 -0.03 -0.01 0.13 -0.04 2.03 2.08 3klvA1 PRO 169 HG3 0.01 0.09 0.10 -0.04 2.03 2.19 3klvA1 PRO 169 HD2 0.06 0.14 0.24 -0.04 3.68 4.08 3klvA1 PRO 169 HD3 0.21 0.15 0.14 -0.04 3.65 4.11 3klvA1 MET 170 H -0.28 0.65 0.19 -0.55 8.47 8.48 3klvA1 MET 170 HA -0.06 0.08 0.24 -0.75 4.52 4.03 3klvA1 MET 170 HB2 -0.10 0.01 0.01 -0.04 2.15 2.04 3klvA1 MET 170 HB3 -0.04 0.03 -0.05 -0.04 2.03 1.92 3klvA1 MET 170 HG2 -0.01 -0.05 -0.53 -0.04 2.63 2.00 3klvA1 MET 170 HG3 0.02 0.08 -0.12 -0.04 2.56 2.50 3klvA1 MET 170 HE3 0.00 -0.02 -0.03 -0.04 2.10 2.01 3klvA1 GLU 171 H -0.12 0.09 -0.34 -0.55 8.60 7.68 3klvA1 GLU 171 HA -0.05 0.11 0.44 -0.75 4.29 4.04 3klvA1 GLU 171 HB2 -0.06 0.03 0.06 -0.04 2.09 2.08 3klvA1 GLU 171 HB3 -0.08 -0.05 0.03 -0.04 1.99 1.86 3klvA1 GLU 171 HG2 -0.04 0.02 -0.25 -0.04 2.34 2.02 3klvA1 GLU 171 HG3 -0.04 0.01 -0.04 -0.04 2.34 2.24 3klvA1 LYS 172 H -0.06 0.33 -0.25 -0.55 8.42 7.88 3klvA1 LYS 172 HA -0.03 0.12 0.50 -0.75 4.32 4.15 3klvA1 LYS 172 HB2 -0.03 0.08 0.03 -0.04 1.87 1.91 3klvA1 LYS 172 HB3 -0.02 0.09 0.02 -0.04 1.79 1.83 3klvA1 LYS 172 HG2 -0.03 -0.01 -0.09 -0.04 1.46 1.29 3klvA1 LYS 172 HG3 -0.03 -0.06 0.03 -0.04 1.46 1.35 3klvA1 LYS 172 HD2 -0.00 -0.03 0.03 -0.04 1.69 1.65 3klvA1 LYS 172 HD3 -0.01 0.08 0.02 -0.04 1.68 1.73 3klvA1 LYS 172 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.92 3klvA1 LYS 172 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.91 3klvA1 VAL 173 H -0.04 0.35 -0.25 -0.55 8.24 7.75 3klvA1 VAL 173 HA -0.03 -0.04 0.40 -0.75 4.13 3.71 3klvA1 VAL 173 HB -0.03 0.06 0.07 -0.04 2.12 2.18 3klvA1 VAL 173 HG13 -0.03 -0.02 -0.21 -0.04 0.97 0.67 3klvA1 VAL 173 HG23 -0.04 0.03 -0.27 -0.04 0.95 0.63 3klvA1 ARG 174 H -0.03 0.61 -0.04 -0.55 8.46 8.45 3klvA1 ARG 174 HA -0.02 0.11 0.42 -0.75 4.34 4.10 3klvA1 ARG 174 HB2 -0.02 0.12 0.17 -0.04 1.90 2.13 3klvA1 ARG 174 HB3 -0.02 -0.04 -0.02 -0.04 1.80 1.69 3klvA1 ARG 174 HG2 -0.01 -0.05 0.03 -0.04 1.67 1.59 3klvA1 ARG 174 HG3 -0.01 0.26 0.13 -0.04 1.67 2.01 3klvA1 ARG 174 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 3klvA1 ARG 174 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.14 3klvA1 ALA 175 H -0.03 0.31 -0.47 -0.55 8.40 7.67 3klvA1 ALA 175 HA -0.02 0.08 0.52 -0.75 4.34 4.16 3klvA1 ALA 175 HB3 -0.03 -0.01 0.11 -0.04 1.41 1.44 3klvA1 GLY 176 H -0.02 0.46 -0.86 -0.55 8.43 7.46 3klvA1 GLY 176 HA2 -0.03 -0.01 0.32 -0.51 4.01 3.79 3klvA1 GLY 176 HA3 -0.03 -0.03 0.31 -0.51 4.01 3.75 3klvA1 LYS 177 H -0.03 0.63 -0.29 -0.55 8.42 8.18 3klvA1 LYS 177 HA -0.05 0.22 0.63 -0.75 4.32 4.36 3klvA1 LYS 177 HB2 -0.03 -0.04 0.13 -0.04 1.87 1.89 3klvA1 LYS 177 HB3 -0.03 -0.09 0.12 -0.04 1.79 1.75 3klvA1 LYS 177 HG2 -0.04 0.10 -0.05 -0.04 1.46 1.42 3klvA1 LYS 177 HG3 -0.03 0.07 -0.10 -0.04 1.46 1.36 3klvA1 LYS 177 HD2 -0.02 -0.09 -0.00 -0.04 1.69 1.53 3klvA1 LYS 177 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.57 3klvA1 LYS 177 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.90 3klvA1 LYS 177 HE3 -0.02 -0.05 -0.02 -0.04 2.99 2.86 3klvA1 THR 178 H -0.05 0.34 -0.54 -0.55 8.28 7.48 3klvA1 THR 178 HA -0.02 -0.02 0.59 -0.75 4.39 4.18 3klvA1 THR 178 HB -0.04 -0.01 0.03 -0.04 4.32 4.25 3klvA1 THR 178 HG23 -0.00 0.04 -0.05 -0.04 1.22 1.16 3klvA1 ARG 179 H -0.01 0.07 0.18 -0.55 8.46 8.15 3klvA1 ARG 179 HA -0.03 0.18 0.67 -0.75 4.34 4.40 3klvA1 ARG 179 HB2 0.01 -0.06 0.06 -0.04 1.90 1.86 3klvA1 ARG 179 HB3 0.01 0.01 0.11 -0.04 1.80 1.90 3klvA1 ARG 179 HG2 -0.01 0.08 -0.04 -0.04 1.67 1.66 3klvA1 ARG 179 HG3 -0.00 0.02 0.07 -0.04 1.67 1.72 3klvA1 ARG 179 HD2 0.01 -0.03 0.02 -0.04 3.22 3.19 3klvA1 ARG 179 HD3 0.01 0.00 0.01 -0.04 3.22 3.20 3klvA1 ILE 180 H 0.00 0.18 0.22 -0.55 8.25 8.10 3klvA1 ILE 180 HA 0.06 0.27 1.18 -0.75 4.18 4.95 3klvA1 ILE 180 HB 0.06 -0.03 -0.01 -0.04 1.89 1.87 3klvA1 ILE 180 HG12 -0.03 0.06 -0.08 -0.04 1.49 1.39 3klvA1 ILE 180 HG13 -0.03 -0.03 0.09 -0.04 1.21 1.20 3klvA1 ILE 180 HG23 -0.10 0.01 -0.25 -0.04 0.93 0.55 3klvA1 ILE 180 HD13 0.09 -0.01 -0.38 -0.04 0.88 0.54 3klvA1 VAL 181 H 0.17 0.67 0.38 -0.55 8.24 8.90 3klvA1 VAL 181 HA 0.12 0.29 1.05 -0.75 4.13 4.84 3klvA1 VAL 181 HB 0.20 -0.07 0.12 -0.04 2.12 2.32 3klvA1 VAL 181 HG13 0.11 0.01 -0.02 -0.04 0.97 1.03 3klvA1 VAL 181 HG23 0.08 -0.00 -0.19 -0.04 0.95 0.79 3klvA1 ASP 182 H 0.15 0.57 0.10 -0.55 8.40 8.68 3klvA1 ASP 182 HA 0.19 0.12 0.52 -0.75 4.63 4.71 3klvA1 ASP 182 HB2 0.16 -0.03 -0.10 -0.04 2.71 2.70 3klvA1 ASP 182 HB3 0.19 0.01 -0.11 -0.04 2.70 2.75 3klvA1 VAL 183 H 0.24 0.63 0.16 -0.55 8.24 8.72 3klvA1 VAL 183 HA 0.15 0.12 0.45 -0.75 4.13 4.09 3klvA1 VAL 183 HB 0.33 -0.08 0.23 -0.04 2.12 2.57 3klvA1 VAL 183 HG13 0.20 -0.01 -0.16 -0.04 0.97 0.96 3klvA1 VAL 183 HG23 0.48 0.04 0.02 -0.04 0.95 1.45 3klvA1 LEU 184 H 0.06 0.20 0.28 -0.55 8.37 8.36 3klvA1 LEU 184 HA 0.01 0.12 0.69 -0.75 4.35 4.41 3klvA1 LEU 184 HB2 -0.06 -0.09 0.10 -0.04 1.64 1.55 3klvA1 LEU 184 HB3 -0.27 -0.02 0.06 -0.04 1.64 1.37 3klvA1 LEU 184 HG -0.24 -0.03 -0.04 -0.04 1.64 1.29 3klvA1 LEU 184 HD13 0.01 -0.06 -0.14 -0.04 0.93 0.70 3klvA1 LEU 184 HD23 -0.46 0.14 0.03 -0.04 0.89 0.57 3klvA1 PRO 185 HA 0.25 0.33 0.77 -0.51 4.44 5.28 3klvA1 PRO 185 HB2 0.34 -0.22 0.09 -0.04 2.28 2.44 3klvA1 PRO 185 HB3 0.12 0.55 0.32 -0.04 2.02 2.97 3klvA1 PRO 185 HG2 0.09 -0.11 0.12 -0.04 2.03 2.09 3klvA1 PRO 185 HG3 0.19 0.07 0.17 -0.04 2.03 2.42 3klvA1 PRO 185 HD2 -0.20 0.10 0.23 -0.04 3.68 3.77 3klvA1 PRO 185 HD3 0.07 0.35 0.33 -0.04 3.65 4.36 3klvA1 VAL 186 H 0.40 0.49 0.33 -0.55 8.24 8.91 3klvA1 VAL 186 HA 0.14 0.10 0.27 -0.75 4.13 3.88 3klvA1 VAL 186 HB 0.14 0.07 0.22 -0.04 2.12 2.51 3klvA1 VAL 186 HG13 -0.01 -0.01 -0.04 -0.04 0.97 0.87 3klvA1 VAL 186 HG23 0.10 -0.00 -0.01 -0.04 0.95 0.99 3klvA1 GLU 187 H 0.30 0.13 -0.19 -0.55 8.60 8.29 3klvA1 GLU 187 HA 0.04 0.06 0.41 -0.75 4.29 4.04 3klvA1 GLU 187 HB2 0.01 0.05 -0.06 -0.04 2.09 2.05 3klvA1 GLU 187 HB3 0.16 -0.04 0.04 -0.04 1.99 2.12 3klvA1 GLU 187 HG2 0.13 -0.02 -0.10 -0.04 2.34 2.31 3klvA1 GLU 187 HG3 0.14 0.08 -0.07 -0.04 2.34 2.45 3klvA1 HIS 188 H 0.14 0.21 -0.34 -0.55 8.41 7.88 3klvA1 HIS 188 HA -0.17 0.06 0.36 -0.75 4.63 4.12 3klvA1 HIS 188 HB2 -0.22 -0.03 0.04 -0.04 3.26 3.01 3klvA1 HIS 188 HB3 -0.16 0.13 0.02 -0.04 3.20 3.15 3klvA1 HIS 188 HD2 -0.74 -0.01 -0.08 -0.04 6.97 6.10 3klvA1 HIS 188 HE1 -0.16 0.02 -0.12 -0.04 7.75 7.44 3klvA1 ILE 189 H 0.12 0.40 -0.21 -0.55 8.25 8.01 3klvA1 ILE 189 HA 0.10 -0.02 0.25 -0.75 4.18 3.76 3klvA1 ILE 189 HB 0.08 0.15 0.08 -0.04 1.89 2.16 3klvA1 ILE 189 HG12 0.08 -0.17 -0.09 -0.04 1.49 1.27 3klvA1 ILE 189 HG13 0.09 0.13 -0.10 -0.04 1.21 1.28 3klvA1 ILE 189 HG23 0.06 -0.02 -0.18 -0.04 0.93 0.75 3klvA1 ILE 189 HD13 0.09 0.01 -0.05 -0.04 0.88 0.88 3klvA1 LEU 190 H 0.03 0.47 -0.27 -0.55 8.37 8.05 3klvA1 LEU 190 HA -0.02 0.06 0.31 -0.75 4.35 3.94 3klvA1 LEU 190 HB2 -0.03 0.05 0.04 -0.04 1.64 1.67 3klvA1 LEU 190 HB3 -0.00 0.08 0.10 -0.04 1.64 1.77 3klvA1 LEU 190 HG -0.08 0.03 -0.11 -0.04 1.64 1.44 3klvA1 LEU 190 HD13 -0.07 -0.02 -0.11 -0.04 0.93 0.69 3klvA1 LEU 190 HD23 -0.03 -0.03 -0.32 -0.04 0.89 0.47 3klvA1 TYR 191 H 0.05 0.65 -0.10 -0.55 8.29 8.33 3klvA1 TYR 191 HA -0.09 -0.02 0.39 -0.75 4.56 4.08 3klvA1 TYR 191 HB2 -0.16 0.03 0.09 -0.04 3.06 2.98 3klvA1 TYR 191 HB3 -0.24 0.08 0.06 -0.04 2.98 2.84 3klvA1 TYR 191 HD2 -0.10 -0.01 -0.12 -0.04 7.15 6.88 3klvA1 TYR 191 HE2 -0.02 0.02 -0.07 -0.04 6.85 6.73 3klvA1 THR 192 H -0.05 0.70 -0.21 -0.55 8.28 8.16 3klvA1 THR 192 HA -0.10 0.02 0.39 -0.75 4.39 3.95 3klvA1 THR 192 HB -0.01 0.13 0.09 -0.04 4.32 4.49 3klvA1 THR 192 HG23 -0.04 -0.04 -0.25 -0.04 1.22 0.85 3klvA1 ARG 193 H -0.03 0.62 -0.14 -0.55 8.46 8.36 3klvA1 ARG 193 HA 0.02 -0.05 0.36 -0.75 4.34 3.92 3klvA1 ARG 193 HB2 -0.02 0.17 0.18 -0.04 1.90 2.19 3klvA1 ARG 193 HB3 0.00 -0.01 0.03 -0.04 1.80 1.78 3klvA1 ARG 193 HG2 0.05 -0.07 0.02 -0.04 1.67 1.62 3klvA1 ARG 193 HG3 0.03 0.00 0.03 -0.04 1.67 1.69 3klvA1 ARG 193 HD2 0.04 -0.14 -0.07 -0.04 3.22 3.01 3klvA1 ARG 193 HD3 0.01 -0.04 -0.12 -0.04 3.22 3.03 3klvA1 MET 194 H -0.13 0.52 -0.21 -0.55 8.47 8.09 3klvA1 MET 194 HA -0.09 -0.05 0.47 -0.75 4.52 4.10 3klvA1 MET 194 HB2 -0.45 0.17 0.19 -0.04 2.15 2.02 3klvA1 MET 194 HB3 -0.29 -0.02 0.01 -0.04 2.03 1.69 3klvA1 MET 194 HG2 -0.10 0.04 -0.22 -0.04 2.63 2.31 3klvA1 MET 194 HG3 -0.11 0.10 -0.06 -0.04 2.56 2.45 3klvA1 MET 194 HE3 -0.16 0.02 -0.03 -0.04 2.10 1.89 3klvA1 MET 195 H -0.26 0.57 -0.10 -0.55 8.47 8.14 3klvA1 MET 195 HA -0.10 0.00 0.43 -0.75 4.52 4.10 3klvA1 MET 195 HB2 -0.15 0.09 0.14 -0.04 2.15 2.19 3klvA1 MET 195 HB3 -0.05 -0.09 0.01 -0.04 2.03 1.86 3klvA1 MET 195 HG2 -0.81 0.15 -0.02 -0.04 2.63 1.92 3klvA1 MET 195 HG3 0.00 0.02 -0.25 -0.04 2.56 2.28 3klvA1 MET 195 HE3 -0.60 0.03 -0.17 -0.04 2.10 1.31 3klvA1 ILE 196 H -0.00 0.49 -0.14 -0.55 8.25 8.06 3klvA1 ILE 196 HA 0.34 0.24 0.91 -0.75 4.18 4.92 3klvA1 ILE 196 HB 0.25 -0.07 0.11 -0.04 1.89 2.14 3klvA1 ILE 196 HG12 -0.05 0.25 -0.05 -0.04 1.49 1.60 3klvA1 ILE 196 HG13 0.09 -0.06 -0.27 -0.04 1.21 0.93 3klvA1 ILE 196 HG23 -0.30 0.01 -0.23 -0.04 0.93 0.36 3klvA1 ILE 196 HD13 -0.08 -0.03 -0.11 -0.04 0.88 0.62 3klvA1 GLY 197 H 0.07 0.46 -0.10 -0.55 8.43 8.32 3klvA1 GLY 197 HA2 0.10 -0.07 0.37 -0.51 4.01 3.89 3klvA1 GLY 197 HA3 0.06 0.23 0.37 -0.51 4.01 4.15 3klvA1 ARG 198 H 0.12 0.22 -0.23 -0.55 8.46 8.02 3klvA1 ARG 198 HA 0.06 0.06 0.43 -0.75 4.34 4.14 3klvA1 ARG 198 HB2 0.05 0.05 -0.00 -0.04 1.90 1.96 3klvA1 ARG 198 HB3 0.08 0.01 0.01 -0.04 1.80 1.86 3klvA1 ARG 198 HG2 0.02 0.20 0.06 -0.04 1.67 1.91 3klvA1 ARG 198 HG3 0.03 -0.01 -0.13 -0.04 1.67 1.52 3klvA1 ARG 198 HD2 0.02 -0.01 0.02 -0.04 3.22 3.21 3klvA1 ARG 198 HD3 0.03 -0.07 0.06 -0.04 3.22 3.20 3klvA1 PHE 199 H 0.34 0.12 -0.23 -0.55 8.34 8.02 3klvA1 PHE 199 HA 0.09 0.10 0.35 -0.75 4.62 4.41 3klvA1 PHE 199 HB2 0.46 0.06 0.04 -0.04 3.15 3.67 3klvA1 PHE 199 HB3 0.39 0.10 0.08 -0.04 3.06 3.60 3klvA1 PHE 199 HD2 0.30 0.03 -0.10 -0.04 7.28 7.46 3klvA1 PHE 199 HE2 0.00 -0.02 -0.09 -0.04 7.38 7.23 3klvA1 PHE 199 HZ -0.07 -0.01 -0.07 -0.04 7.32 7.13 3klvA1 CYS 200 H 0.23 0.49 -0.26 -0.55 8.50 8.41 3klvA1 CYS 200 HA -0.32 -0.02 0.36 -0.75 4.58 3.85 3klvA1 CYS 200 HB2 0.05 0.14 0.07 -0.04 2.97 3.18 3klvA1 CYS 200 HB3 -0.12 -0.10 0.01 -0.04 2.97 2.72 3klvA1 ALA 201 H -0.01 0.47 -0.23 -0.55 8.40 8.09 3klvA1 ALA 201 HA 0.08 0.03 0.30 -0.75 4.34 3.99 3klvA1 ALA 201 HB3 0.04 0.09 0.09 -0.04 1.41 1.58 3klvA1 GLN 202 H -0.09 0.57 -0.15 -0.55 8.47 8.26 3klvA1 GLN 202 HA -0.06 -0.01 0.37 -0.75 4.36 3.91 3klvA1 GLN 202 HB2 -0.14 0.09 0.13 -0.04 2.15 2.20 3klvA1 GLN 202 HB3 -0.11 -0.01 -0.00 -0.04 2.02 1.86 3klvA1 GLN 202 HG2 -0.02 0.02 0.01 -0.04 2.40 2.37 3klvA1 GLN 202 HG3 -0.02 0.05 -0.03 -0.04 2.39 2.35 3klvA1 GLN 202 HE21 -0.02 -0.09 0.04 -0.04 6.97 6.87 3klvA1 GLN 202 HE22 -0.03 0.35 0.14 -0.04 7.69 8.11 3klvA1 MET 203 H -0.40 0.50 -0.17 -0.55 8.47 7.85 3klvA1 MET 203 HA -0.22 0.05 0.38 -0.75 4.52 3.97 3klvA1 MET 203 HB2 -0.48 0.04 0.13 -0.04 2.15 1.80 3klvA1 MET 203 HB3 -0.24 -0.10 -0.05 -0.04 2.03 1.61 3klvA1 MET 203 HG2 -0.61 0.02 -0.03 -0.04 2.63 1.97 3klvA1 MET 203 HG3 -1.35 0.11 -0.08 -0.04 2.56 1.19 3klvA1 MET 203 HE3 -0.05 0.00 -0.05 -0.04 2.10 1.96 3klvA1 HIS 204 H -0.33 0.56 -0.12 -0.55 8.41 7.97 3klvA1 HIS 204 HA 0.01 0.22 0.47 -0.75 4.63 4.57 3klvA1 HIS 204 HB2 0.00 0.13 0.26 -0.04 3.26 3.62 3klvA1 HIS 204 HB3 0.03 -0.11 0.12 -0.04 3.20 3.20 3klvA1 HIS 204 HD2 -0.01 0.01 -0.33 -0.04 6.97 6.59 3klvA1 HIS 204 HE1 0.04 -0.14 -0.03 -0.04 7.75 7.58 3klvA1 SER 205 H 0.04 0.53 -0.11 -0.55 8.46 8.37 3klvA1 SER 205 HA 0.06 -0.02 0.45 -0.75 4.49 4.22 3klvA1 SER 205 HB2 0.00 0.12 0.07 -0.04 3.95 4.10 3klvA1 SER 205 HB3 0.02 -0.09 0.05 -0.04 3.93 3.87 3klvA1 ASN 206 H -0.01 0.40 -0.36 -0.55 8.53 8.01 3klvA1 ASN 206 HA 0.01 0.12 0.75 -0.75 4.76 4.90 3klvA1 ASN 206 HB2 -0.06 0.08 0.05 -0.04 2.88 2.90 3klvA1 ASN 206 HB3 -0.03 -0.12 0.10 -0.04 2.79 2.71 3klvA1 ASN 206 HD21 -0.01 -0.04 -0.06 -0.04 7.03 6.87 3klvA1 ASN 206 HD22 -0.01 -0.02 -0.04 -0.04 7.74 7.63 3klvA1 ASN 207 H 0.07 0.28 -0.41 -0.55 8.53 7.92 3klvA1 ASN 207 HA 0.06 -0.04 0.33 -0.75 4.76 4.35 3klvA1 ASN 207 HB2 0.18 -0.13 -0.08 -0.04 2.88 2.82 3klvA1 ASN 207 HB3 0.14 0.28 -0.04 -0.04 2.79 3.13 3klvA1 ASN 207 HD21 0.15 -0.15 -0.16 -0.04 7.03 6.82 3klvA1 ASN 207 HD22 0.14 0.49 -0.13 -0.04 7.74 8.20 3klvA1 GLY 208 H 0.04 0.41 0.40 -0.55 8.43 8.73 3klvA1 GLY 208 HA2 0.17 -0.02 0.30 -0.51 4.01 3.95 3klvA1 GLY 208 HA3 0.09 0.16 0.65 -0.51 4.01 4.40 3klvA1 PRO 209 HA -0.14 0.16 0.43 -0.51 4.44 4.37 3klvA1 PRO 209 HB2 -0.52 0.08 -0.01 -0.04 2.28 1.78 3klvA1 PRO 209 HB3 -0.57 0.01 0.02 -0.04 2.02 1.43 3klvA1 PRO 209 HG2 -1.09 0.09 0.04 -0.04 2.03 1.03 3klvA1 PRO 209 HG3 -0.50 0.00 0.01 -0.04 2.03 1.50 3klvA1 PRO 209 HD2 -0.13 0.16 0.19 -0.04 3.68 3.86 3klvA1 PRO 209 HD3 0.03 0.12 0.17 -0.04 3.65 3.93 3klvA1 GLN 210 H -0.09 0.12 -0.26 -0.55 8.47 7.70 3klvA1 GLN 210 HA -0.05 0.06 0.35 -0.75 4.36 3.97 3klvA1 GLN 210 HB2 -0.04 -0.03 0.08 -0.04 2.15 2.12 3klvA1 GLN 210 HB3 -0.03 0.07 0.02 -0.04 2.02 2.04 3klvA1 GLN 210 HG2 -0.03 0.04 -0.03 -0.04 2.40 2.34 3klvA1 GLN 210 HG3 -0.05 0.04 -0.12 -0.04 2.39 2.23 3klvA1 GLN 210 HE21 -0.02 -0.04 0.01 -0.04 6.97 6.88 3klvA1 GLN 210 HE22 -0.04 0.02 0.01 -0.04 7.69 7.65 3klvA1 ILE 211 H -0.03 0.18 -0.17 -0.55 8.25 7.68 3klvA1 ILE 211 HA -0.04 0.20 0.87 -0.75 4.18 4.46 3klvA1 ILE 211 HB -0.06 -0.05 0.11 -0.04 1.89 1.85 3klvA1 ILE 211 HG12 -0.02 0.11 0.03 -0.04 1.49 1.58 3klvA1 ILE 211 HG13 0.01 -0.14 -0.17 -0.04 1.21 0.87 3klvA1 ILE 211 HG23 -0.10 0.01 -0.08 -0.04 0.93 0.72 3klvA1 ILE 211 HD13 -0.05 -0.00 -0.13 -0.04 0.88 0.66 3klvA1 GLY 212 H -0.01 0.12 -0.40 -0.55 8.43 7.60 3klvA1 GLY 212 HA2 0.01 0.31 0.58 -0.51 4.01 4.40 3klvA1 GLY 212 HA3 0.09 -0.01 0.41 -0.51 4.01 3.99 3klvA1 SER 213 H 0.00 0.42 0.04 -0.55 8.46 8.37 3klvA1 SER 213 HA 0.05 0.19 0.99 -0.75 4.49 4.97 3klvA1 SER 213 HB2 0.06 0.14 -0.19 -0.04 3.95 3.92 3klvA1 SER 213 HB3 0.03 0.07 -0.07 -0.04 3.93 3.91 3klvA1 ALA 214 H 0.11 0.53 0.29 -0.55 8.40 8.78 3klvA1 ALA 214 HA 0.21 0.24 0.81 -0.75 4.34 4.85 3klvA1 ALA 214 HB3 0.45 -0.02 -0.12 -0.04 1.41 1.68 3klvA1 VAL 215 H -0.06 0.08 0.00 -0.55 8.24 7.72 3klvA1 VAL 215 HA -0.32 -0.04 0.50 -0.75 4.13 3.52 3klvA1 VAL 215 HB 0.01 0.11 0.03 -0.04 2.12 2.24 3klvA1 VAL 215 HG13 0.06 -0.01 -0.09 -0.04 0.97 0.89 3klvA1 VAL 215 HG23 -0.50 -0.02 -0.01 -0.04 0.95 0.37 3klvA1 GLY 216 H 0.19 0.06 0.25 -0.55 8.43 8.39 3klvA1 GLY 216 HA2 -0.02 -0.05 0.36 -0.51 4.01 3.79 3klvA1 GLY 216 HA3 0.09 0.22 0.78 -0.51 4.01 4.60 3klvA1 CYS 217 H 0.28 0.35 -0.01 -0.55 8.50 8.57 3klvA1 CYS 217 HA 0.18 0.20 0.56 -0.75 4.58 4.77 3klvA1 CYS 217 HB2 0.39 -0.08 0.01 -0.04 2.97 3.25 3klvA1 CYS 217 HB3 0.47 0.08 -0.00 -0.04 2.97 3.48 3klvA1 ASN 218 H 0.11 0.19 0.07 -0.55 8.53 8.35 3klvA1 ASN 218 HA 0.05 0.25 0.87 -0.75 4.76 5.18 3klvA1 ASN 218 HB2 0.03 0.14 -0.02 -0.04 2.88 2.99 3klvA1 ASN 218 HB3 0.03 0.01 0.16 -0.04 2.79 2.95 3klvA1 ASN 218 HD21 0.02 0.02 -0.02 -0.04 7.03 7.00 3klvA1 ASN 218 HD22 0.01 0.08 -0.00 -0.04 7.74 7.79 3klvA1 PRO 219 HA 0.02 0.01 0.21 -0.51 4.44 4.18 3klvA1 PRO 219 HB2 -0.44 0.06 0.06 -0.04 2.28 1.92 3klvA1 PRO 219 HB3 -1.13 0.07 0.04 -0.04 2.02 0.96 3klvA1 PRO 219 HG2 -0.25 0.09 0.05 -0.04 2.03 1.87 3klvA1 PRO 219 HG3 -0.18 0.05 0.01 -0.04 2.03 1.87 3klvA1 PRO 219 HD2 -0.07 0.11 0.15 -0.04 3.68 3.83 3klvA1 PRO 219 HD3 0.01 0.30 0.05 -0.04 3.65 3.97 3klvA1 ASP 220 H -0.06 0.13 -0.23 -0.55 8.40 7.68 3klvA1 ASP 220 HA 0.07 0.08 0.39 -0.75 4.63 4.41 3klvA1 ASP 220 HB2 0.08 -0.05 0.03 -0.04 2.71 2.74 3klvA1 ASP 220 HB3 0.26 0.05 -0.07 -0.04 2.70 2.90 3klvA1 VAL 221 H 0.05 0.46 -0.15 -0.55 8.24 8.05 3klvA1 VAL 221 HA -0.02 0.23 1.04 -0.75 4.13 4.62 3klvA1 VAL 221 HB -0.09 0.10 0.13 -0.04 2.12 2.23 3klvA1 VAL 221 HG13 -0.07 -0.02 -0.35 -0.04 0.97 0.49 3klvA1 VAL 221 HG23 -0.01 -0.01 -0.03 -0.04 0.95 0.86 3klvA1 ASP 222 H 0.08 0.39 0.05 -0.55 8.40 8.37 3klvA1 ASP 222 HA -0.22 0.20 0.85 -0.75 4.63 4.70 3klvA1 ASP 222 HB2 0.05 -0.02 -0.14 -0.04 2.71 2.55 3klvA1 ASP 222 HB3 -1.04 0.00 0.02 -0.04 2.70 1.64 3klvA1 TRP 223 H 0.43 0.55 -0.01 -0.55 7.97 8.39 3klvA1 TRP 223 HA 0.23 0.01 0.40 -0.75 4.62 4.50 3klvA1 TRP 223 HB2 0.05 0.31 0.05 -0.04 3.23 3.60 3klvA1 TRP 223 HB3 0.18 0.03 -0.43 -0.04 3.23 2.97 3klvA1 TRP 223 HD1 -0.14 -0.03 -0.58 -0.04 7.22 6.43 3klvA1 TRP 223 HE1 -0.87 0.22 -0.51 -0.04 10.20 8.99 3klvA1 TRP 223 HE3 0.14 -0.12 -0.19 -0.04 7.59 7.38 3klvA1 TRP 223 HZ2 -0.32 0.17 -0.10 -0.04 7.44 7.15 3klvA1 TRP 223 HZ3 0.45 -0.03 -0.17 -0.04 7.13 7.33 3klvA1 TRP 223 HH2 0.21 0.00 -0.20 -0.04 7.19 7.16 3klvA1 GLN 224 H 0.25 0.24 -0.39 -0.55 8.47 8.02 3klvA1 GLN 224 HA 0.42 -0.06 0.47 -0.75 4.36 4.44 3klvA1 GLN 224 HB2 0.12 0.06 0.11 -0.04 2.15 2.39 3klvA1 GLN 224 HB3 -0.00 0.17 0.09 -0.04 2.02 2.24 3klvA1 GLN 224 HG2 -0.19 0.10 0.01 -0.04 2.40 2.27 3klvA1 GLN 224 HG3 0.06 0.01 -0.28 -0.04 2.39 2.15 3klvA1 GLN 224 HE21 0.52 0.04 -0.01 -0.04 6.97 7.48 3klvA1 GLN 224 HE22 0.17 0.04 -0.01 -0.04 7.69 7.85 3klvA1 ARG 225 H -0.04 0.16 -0.21 -0.55 8.46 7.82 3klvA1 ARG 225 HA 0.05 0.06 0.47 -0.75 4.34 4.17 3klvA1 ARG 225 HB2 -0.09 0.05 0.16 -0.04 1.90 1.98 3klvA1 ARG 225 HB3 -0.34 0.05 0.19 -0.04 1.80 1.66 3klvA1 ARG 225 HG2 0.10 -0.03 -0.11 -0.04 1.67 1.59 3klvA1 ARG 225 HG3 0.04 -0.03 0.07 -0.04 1.67 1.71 3klvA1 ARG 225 HD2 0.05 0.03 0.03 -0.04 3.22 3.29 3klvA1 ARG 225 HD3 -0.01 -0.00 0.05 -0.04 3.22 3.22 3klvA1 PHE 226 H -0.21 0.80 -0.01 -0.55 8.34 8.38 3klvA1 PHE 226 HA 0.05 0.05 0.41 -0.75 4.62 4.38 3klvA1 PHE 226 HB2 -0.02 0.01 0.00 -0.04 3.15 3.10 3klvA1 PHE 226 HB3 0.01 -0.05 -0.06 -0.04 3.06 2.92 3klvA1 PHE 226 HD2 0.06 -0.02 -0.19 -0.04 7.28 7.09 3klvA1 PHE 226 HE2 0.25 0.01 -0.12 -0.04 7.38 7.49 3klvA1 PHE 226 HZ 0.19 0.06 -0.13 -0.04 7.32 7.39 3klvA1 GLY 227 H 0.08 0.79 -0.16 -0.55 8.43 8.60 3klvA1 GLY 227 HA2 -0.63 -0.05 0.30 -0.51 4.01 3.11 3klvA1 GLY 227 HA3 -0.76 0.08 0.28 -0.51 4.01 3.10 3klvA1 THR 228 H 0.10 0.53 -0.11 -0.55 8.28 8.25 3klvA1 THR 228 HA 0.20 0.01 0.33 -0.75 4.39 4.17 3klvA1 THR 228 HB 0.14 -0.03 0.02 -0.04 4.32 4.42 3klvA1 THR 228 HG23 0.34 0.02 0.08 -0.04 1.22 1.62 3klvA1 HIS 229 H 0.14 0.34 -0.38 -0.55 8.41 7.97 3klvA1 HIS 229 HA -0.04 0.02 0.36 -0.75 4.63 4.22 3klvA1 HIS 229 HB2 -0.03 0.06 0.13 -0.04 3.26 3.38 3klvA1 HIS 229 HB3 -0.13 0.12 0.16 -0.04 3.20 3.31 3klvA1 HIS 229 HD2 -1.98 -0.02 -0.24 -0.04 6.97 4.69 3klvA1 HIS 229 HE1 -0.06 0.01 -0.04 -0.04 7.75 7.62 3klvA1 PHE 230 H 0.12 0.49 -0.15 -0.55 8.34 8.25 3klvA1 PHE 230 HA 0.04 0.09 0.41 -0.75 4.62 4.41 3klvA1 PHE 230 HB2 -0.33 0.09 0.07 -0.04 3.15 2.94 3klvA1 PHE 230 HB3 -0.21 -0.07 -0.06 -0.04 3.06 2.68 3klvA1 PHE 230 HD2 -0.18 0.17 -0.07 -0.04 7.28 7.16 3klvA1 PHE 230 HE2 -0.23 0.01 -0.22 -0.04 7.38 6.90 3klvA1 PHE 230 HZ -0.22 -0.09 -0.21 -0.04 7.32 6.76 3klvA1 ALA 231 H -0.02 0.64 -0.01 -0.55 8.40 8.47 3klvA1 ALA 231 HA 0.02 -0.08 0.48 -0.75 4.34 4.01 3klvA1 ALA 231 HB3 0.09 -0.00 0.09 -0.04 1.41 1.54 3klvA1 GLN 232 H -0.01 0.09 -1.24 -0.55 8.47 6.76 3klvA1 GLN 232 HA -0.12 0.02 0.41 -0.75 4.36 3.92 3klvA1 GLN 232 HB2 -0.16 0.10 0.07 -0.04 2.15 2.12 3klvA1 GLN 232 HB3 -0.35 0.36 0.13 -0.04 2.02 2.12 3klvA1 GLN 232 HG2 -0.57 -0.07 0.03 -0.04 2.40 1.75 3klvA1 GLN 232 HG3 -0.23 -0.07 0.08 -0.04 2.39 2.13 3klvA1 GLN 232 HE21 -0.17 -0.04 0.00 -0.04 6.97 6.72 3klvA1 GLN 232 HE22 -0.31 -0.05 0.01 -0.04 7.69 7.30 3klvA1 TYR 233 H 0.10 0.47 -0.26 -0.55 8.29 8.06 3klvA1 TYR 233 HA -0.07 0.14 0.86 -0.75 4.56 4.73 3klvA1 TYR 233 HB2 -0.04 0.14 0.03 -0.04 3.06 3.16 3klvA1 TYR 233 HB3 -0.03 -0.14 -0.03 -0.04 2.98 2.74 3klvA1 TYR 233 HD2 -0.13 -0.05 -0.05 -0.04 7.15 6.87 3klvA1 TYR 233 HE2 -0.46 0.04 -0.08 -0.04 6.85 6.30 3klvA1 ARG 234 H 0.09 0.05 0.11 -0.55 8.46 8.16 3klvA1 ARG 234 HA -0.02 0.12 0.51 -0.75 4.34 4.20 3klvA1 ARG 234 HB2 0.01 0.01 0.30 -0.04 1.90 2.18 3klvA1 ARG 234 HB3 -0.01 -0.04 0.09 -0.04 1.80 1.80 3klvA1 ARG 234 HG2 -0.03 0.02 0.04 -0.04 1.67 1.66 3klvA1 ARG 234 HG3 -0.03 -0.02 0.10 -0.04 1.67 1.67 3klvA1 ARG 234 HD2 -0.04 -0.03 0.06 -0.04 3.22 3.17 3klvA1 ARG 234 HD3 -0.03 0.09 0.16 -0.04 3.22 3.40 3klvA1 ASN 235 H -0.03 0.40 0.23 -0.55 8.53 8.59 3klvA1 ASN 235 HA -0.34 0.21 0.99 -0.75 4.76 4.87 3klvA1 ASN 235 HB2 -0.33 0.12 0.14 -0.04 2.88 2.77 3klvA1 ASN 235 HB3 -1.53 -0.03 0.01 -0.04 2.79 1.20 3klvA1 ASN 235 HD21 0.11 -0.07 -0.22 -0.04 7.03 6.81 3klvA1 ASN 235 HD22 0.15 0.18 -0.29 -0.04 7.74 7.74 3klvA1 VAL 236 H -0.64 0.32 0.16 -0.55 8.24 7.53 3klvA1 VAL 236 HA -0.31 0.27 0.93 -0.75 4.13 4.26 3klvA1 VAL 236 HB -0.18 -0.01 -0.36 -0.04 2.12 1.53 3klvA1 VAL 236 HG13 -0.22 -0.03 -0.23 -0.04 0.97 0.44 3klvA1 VAL 236 HG23 -0.09 -0.01 -0.33 -0.04 0.95 0.48 3klvA1 TRP 237 H 0.02 0.80 0.30 -0.55 7.97 8.54 3klvA1 TRP 237 HA -0.12 0.15 1.03 -0.75 4.62 4.93 3klvA1 TRP 237 HB2 -0.53 -0.02 0.05 -0.04 3.23 2.69 3klvA1 TRP 237 HB3 -0.43 -0.02 -0.12 -0.04 3.23 2.62 3klvA1 TRP 237 HD1 0.00 -0.04 -0.01 -0.04 7.22 7.13 3klvA1 TRP 237 HE1 0.10 0.13 -0.10 -0.04 10.20 10.29 3klvA1 TRP 237 HE3 -0.12 0.03 -0.42 -0.04 7.59 7.04 3klvA1 TRP 237 HZ2 0.17 0.11 -0.09 -0.04 7.44 7.59 3klvA1 TRP 237 HZ3 0.18 -0.02 -0.31 -0.04 7.13 6.94 3klvA1 TRP 237 HH2 0.18 0.10 -0.06 -0.04 7.19 7.37 3klvA1 ASP 238 H 0.06 0.16 0.12 -0.55 8.40 8.20 3klvA1 ASP 238 HA 0.01 0.29 0.97 -0.75 4.63 5.15 3klvA1 ASP 238 HB2 0.04 -0.01 0.17 -0.04 2.71 2.87 3klvA1 ASP 238 HB3 0.05 -0.14 0.32 -0.04 2.70 2.89 3klvA1 VAL 239 H -0.02 0.35 0.11 -0.55 8.24 8.13 3klvA1 VAL 239 HA 0.09 0.11 0.63 -0.75 4.13 4.21 3klvA1 VAL 239 HB -0.18 0.02 0.00 -0.04 2.12 1.93 3klvA1 VAL 239 HG13 -0.38 0.01 -0.20 -0.04 0.97 0.36 3klvA1 VAL 239 HG23 -0.34 0.01 -0.20 -0.04 0.95 0.37 3klvA1 ASP 240 H -0.04 0.75 0.32 -0.55 8.40 8.87 3klvA1 ASP 240 HA -0.02 0.10 0.98 -0.75 4.63 4.94 3klvA1 ASP 240 HB2 -0.04 0.16 0.01 -0.04 2.71 2.80 3klvA1 ASP 240 HB3 0.00 0.05 0.01 -0.04 2.70 2.72 3klvA1 TYR 241 H 0.15 0.11 0.19 -0.55 8.29 8.18 3klvA1 TYR 241 HA 0.03 0.43 0.92 -0.75 4.56 5.18 3klvA1 TYR 241 HB2 0.09 -0.12 0.02 -0.04 3.06 3.01 3klvA1 TYR 241 HB3 0.21 0.01 -0.05 -0.04 2.98 3.10 3klvA1 TYR 241 HD2 0.01 0.03 -0.09 -0.04 7.15 7.06 3klvA1 TYR 241 HE2 0.06 0.04 -0.13 -0.04 6.85 6.77 3klvA1 SER 242 H 0.18 0.36 0.19 -0.55 8.46 8.64 3klvA1 SER 242 HA 0.08 0.09 0.80 -0.75 4.49 4.71 3klvA1 SER 242 HB2 0.03 0.03 0.03 -0.04 3.95 4.00 3klvA1 SER 242 HB3 0.04 0.04 0.03 -0.04 3.93 3.99 3klvA1 ALA 243 H 0.06 0.14 0.07 -0.55 8.40 8.13 3klvA1 ALA 243 HA 0.02 -0.03 0.33 -0.75 4.34 3.90 3klvA1 ALA 243 HB3 -0.03 0.09 0.05 -0.04 1.41 1.47 3klvA1 PHE 244 H 0.20 0.05 -0.25 -0.55 8.34 7.78 3klvA1 PHE 244 HA -0.20 0.15 0.27 -0.75 4.62 4.09 3klvA1 PHE 244 HB2 -0.07 -0.00 0.01 -0.04 3.15 3.05 3klvA1 PHE 244 HB3 -0.05 -0.15 0.06 -0.04 3.06 2.88 3klvA1 PHE 244 HD2 -0.61 -0.07 -0.14 -0.04 7.28 6.42 3klvA1 PHE 244 HE2 -0.22 0.03 -0.09 -0.04 7.38 7.07 3klvA1 PHE 244 HZ -0.13 -0.00 -0.12 -0.04 7.32 7.03 3klvA1 ASP 245 H 0.14 0.01 -0.12 -0.55 8.40 7.88 3klvA1 ASP 245 HA 0.07 0.02 0.37 -0.75 4.63 4.34 3klvA1 ASP 245 HB2 0.07 -0.11 0.07 -0.04 2.71 2.70 3klvA1 ASP 245 HB3 0.08 0.19 -0.07 -0.04 2.70 2.86 3klvA1 ALA 246 H -0.06 -0.03 -0.28 -0.55 8.40 7.48 3klvA1 ALA 246 HA 0.01 0.06 0.31 -0.75 4.34 3.97 3klvA1 ALA 246 HB3 -0.12 0.03 0.01 -0.04 1.41 1.29 3klvA1 ASN 247 H -0.23 0.44 -0.22 -0.55 8.53 7.98 3klvA1 ASN 247 HA -0.07 0.17 0.43 -0.75 4.76 4.53 3klvA1 ASN 247 HB2 -0.16 -0.04 0.05 -0.04 2.88 2.69 3klvA1 ASN 247 HB3 -0.09 0.02 0.03 -0.04 2.79 2.71 3klvA1 ASN 247 HD21 -0.01 -0.13 0.06 -0.04 7.03 6.90 3klvA1 ASN 247 HD22 -0.02 0.05 0.07 -0.04 7.74 7.80 3klvA1 HIS 248 H -0.27 0.28 -0.40 -0.55 8.41 7.48 3klvA1 HIS 248 HA -0.06 0.03 0.67 -0.75 4.63 4.51 3klvA1 HIS 248 HB2 -0.05 -0.07 0.17 -0.04 3.26 3.27 3klvA1 HIS 248 HB3 -0.08 -0.07 -0.02 -0.04 3.20 2.99 3klvA1 HIS 248 HD2 -0.06 -0.07 0.14 -0.04 6.97 6.93 3klvA1 HIS 248 HE1 -1.63 -0.03 -0.15 -0.04 7.75 5.90 3klvA1 CYS 249 H -0.03 0.21 0.25 -0.55 8.50 8.38 3klvA1 CYS 249 HA -0.02 0.15 0.62 -0.75 4.58 4.57 3klvA1 CYS 249 HB2 -0.07 0.21 0.08 -0.04 2.97 3.15 3klvA1 CYS 249 HB3 -0.07 0.22 0.13 -0.04 2.97 3.21 3klvA1 SER 250 H -0.03 0.24 0.16 -0.55 8.46 8.28 3klvA1 SER 250 HA -0.02 0.06 0.34 -0.75 4.49 4.11 3klvA1 SER 250 HB2 -0.02 0.03 -0.01 -0.04 3.95 3.91 3klvA1 SER 250 HB3 -0.01 0.03 0.11 -0.04 3.93 4.02 3klvA1 ASP 251 H -0.08 0.17 -0.10 -0.55 8.40 7.84 3klvA1 ASP 251 HA -0.09 0.05 0.38 -0.75 4.63 4.21 3klvA1 ASP 251 HB2 -0.17 0.01 0.08 -0.04 2.71 2.60 3klvA1 ASP 251 HB3 -0.16 0.03 -0.00 -0.04 2.70 2.52 3klvA1 ALA 252 H -0.28 0.15 -0.24 -0.55 8.40 7.49 3klvA1 ALA 252 HA -1.02 0.01 0.31 -0.75 4.34 2.89 3klvA1 ALA 252 HB3 -0.39 0.03 0.09 -0.04 1.41 1.10 3klvA1 MET 253 H -0.18 0.58 -0.08 -0.55 8.47 8.23 3klvA1 MET 253 HA -0.50 -0.01 0.37 -0.75 4.52 3.62 3klvA1 MET 253 HB2 -0.09 0.03 0.06 -0.04 2.15 2.12 3klvA1 MET 253 HB3 -0.22 -0.01 -0.09 -0.04 2.03 1.68 3klvA1 MET 253 HG2 -0.23 -0.04 -0.10 -0.04 2.63 2.22 3klvA1 MET 253 HG3 -0.09 0.04 -0.18 -0.04 2.56 2.29 3klvA1 MET 253 HE3 0.21 0.02 -0.27 -0.04 2.10 2.02 3klvA1 ASN 254 H -0.10 0.90 -0.01 -0.55 8.53 8.77 3klvA1 ASN 254 HA 0.12 -0.02 0.34 -0.75 4.76 4.45 3klvA1 ASN 254 HB2 -0.02 0.15 0.09 -0.04 2.88 3.06 3klvA1 ASN 254 HB3 0.04 -0.06 -0.01 -0.04 2.79 2.72 3klvA1 ASN 254 HD21 0.02 -0.03 -0.01 -0.04 7.03 6.97 3klvA1 ASN 254 HD22 -0.00 -0.05 -0.20 -0.04 7.74 7.44 3klvA1 ILE 255 H -0.08 0.48 -0.34 -0.55 8.25 7.76 3klvA1 ILE 255 HA 0.08 0.05 0.56 -0.75 4.18 4.12 3klvA1 ILE 255 HB 0.07 0.10 0.09 -0.04 1.89 2.12 3klvA1 ILE 255 HG12 0.06 -0.05 -0.03 -0.04 1.49 1.44 3klvA1 ILE 255 HG13 -0.01 0.09 -0.00 -0.04 1.21 1.24 3klvA1 ILE 255 HG23 0.27 -0.02 -0.16 -0.04 0.93 0.98 3klvA1 ILE 255 HD13 0.00 -0.01 -0.06 -0.04 0.88 0.77 3klvA1 MET 256 H -0.01 0.61 0.02 -0.55 8.47 8.54 3klvA1 MET 256 HA 0.10 0.02 0.50 -0.75 4.52 4.40 3klvA1 MET 256 HB2 0.07 0.04 0.09 -0.04 2.15 2.31 3klvA1 MET 256 HB3 -0.34 0.08 0.15 -0.04 2.03 1.88 3klvA1 MET 256 HG2 0.05 -0.03 -0.00 -0.04 2.63 2.61 3klvA1 MET 256 HG3 -0.03 -0.02 -0.09 -0.04 2.56 2.38 3klvA1 MET 256 HE3 -0.07 0.01 -0.03 -0.04 2.10 1.96 3klvA1 PHE 257 H -0.24 0.64 -0.06 -0.55 8.34 8.12 3klvA1 PHE 257 HA 0.29 0.00 0.32 -0.75 4.62 4.48 3klvA1 PHE 257 HB2 0.05 0.08 0.05 -0.04 3.15 3.29 3klvA1 PHE 257 HB3 0.02 -0.02 -0.00 -0.04 3.06 3.02 3klvA1 PHE 257 HD2 0.04 -0.03 -0.16 -0.04 7.28 7.09 3klvA1 PHE 257 HE2 -0.02 -0.02 -0.15 -0.04 7.38 7.15 3klvA1 PHE 257 HZ -0.03 0.00 -0.10 -0.04 7.32 7.14 3klvA1 GLU 258 H 0.20 0.40 -0.29 -0.55 8.60 8.36 3klvA1 GLU 258 HA 0.16 -0.00 0.39 -0.75 4.29 4.08 3klvA1 GLU 258 HB2 0.12 0.10 0.13 -0.04 2.09 2.40 3klvA1 GLU 258 HB3 0.10 -0.08 0.01 -0.04 1.99 1.99 3klvA1 GLU 258 HG2 0.11 -0.09 0.04 -0.04 2.34 2.35 3klvA1 GLU 258 HG3 0.14 0.15 0.14 -0.04 2.34 2.73 3klvA1 GLU 259 H 0.15 0.37 -0.38 -0.55 8.60 8.19 3klvA1 GLU 259 HA 0.14 0.07 0.62 -0.75 4.29 4.38 3klvA1 GLU 259 HB2 0.12 0.07 0.09 -0.04 2.09 2.33 3klvA1 GLU 259 HB3 0.13 -0.06 -0.15 -0.04 1.99 1.86 3klvA1 GLU 259 HG2 0.12 0.12 0.03 -0.04 2.34 2.56 3klvA1 GLU 259 HG3 0.10 -0.04 0.04 -0.04 2.34 2.40 3klvA1 VAL 260 H 0.15 0.70 0.05 -0.55 8.24 8.59 3klvA1 VAL 260 HA 0.08 0.14 0.68 -0.75 4.13 4.28 3klvA1 VAL 260 HB -0.13 0.06 0.04 -0.04 2.12 2.05 3klvA1 VAL 260 HG13 -0.99 -0.02 -0.08 -0.04 0.97 -0.15 3klvA1 VAL 260 HG23 0.01 -0.02 -0.00 -0.04 0.95 0.90 3klvA1 PHE 261 H 0.19 0.35 -0.22 -0.55 8.34 8.11 3klvA1 PHE 261 HA -0.49 0.24 0.85 -0.75 4.62 4.47 3klvA1 PHE 261 HB2 -0.18 0.15 0.06 -0.04 3.15 3.13 3klvA1 PHE 261 HB3 -0.65 -0.09 0.07 -0.04 3.06 2.34 3klvA1 PHE 261 HD2 -1.12 0.05 -0.04 -0.04 7.28 6.13 3klvA1 PHE 261 HE2 -0.45 -0.03 -0.10 -0.04 7.38 6.76 3klvA1 PHE 261 HZ -0.22 -0.05 -0.11 -0.04 7.32 6.89 3klvA1 ARG 262 H 0.32 0.21 -0.37 -0.55 8.46 8.07 3klvA1 ARG 262 HA 0.11 0.10 0.43 -0.75 4.34 4.22 3klvA1 ARG 262 HB2 -0.30 -0.08 -0.00 -0.04 1.90 1.47 3klvA1 ARG 262 HB3 -0.08 -0.10 0.13 -0.04 1.80 1.71 3klvA1 ARG 262 HG2 0.07 0.36 0.13 -0.04 1.67 2.19 3klvA1 ARG 262 HG3 0.15 0.05 -0.15 -0.04 1.67 1.69 3klvA1 ARG 262 HD2 0.04 0.04 0.10 -0.04 3.22 3.36 3klvA1 ARG 262 HD3 -0.25 -0.04 0.03 -0.04 3.22 2.91 3klvA1 THR 263 H 0.04 0.15 0.17 -0.55 8.28 8.09 3klvA1 THR 263 HA 0.13 0.30 0.43 -0.75 4.39 4.50 3klvA1 THR 263 HB 0.00 0.04 0.08 -0.04 4.32 4.40 3klvA1 THR 263 HG23 0.04 0.05 0.00 -0.04 1.22 1.27 3klvA1 GLU 264 H -0.12 0.05 -0.21 -0.55 8.60 7.77 3klvA1 GLU 264 HA -0.09 0.10 0.43 -0.75 4.29 3.97 3klvA1 GLU 264 HB2 -0.21 0.05 0.05 -0.04 2.09 1.93 3klvA1 GLU 264 HB3 -0.15 -0.03 0.07 -0.04 1.99 1.84 3klvA1 GLU 264 HG2 -0.34 -0.14 -0.01 -0.04 2.34 1.81 3klvA1 GLU 264 HG3 -0.95 0.11 -0.18 -0.04 2.34 1.27 3klvA1 PHE 265 H -0.09 0.27 -0.53 -0.55 8.34 7.45 3klvA1 PHE 265 HA -0.16 0.15 0.70 -0.75 4.62 4.56 3klvA1 PHE 265 HB2 -0.02 0.11 0.02 -0.04 3.15 3.22 3klvA1 PHE 265 HB3 -0.69 0.03 0.15 -0.04 3.06 2.51 3klvA1 PHE 265 HD2 -0.06 0.00 -0.09 -0.04 7.28 7.09 3klvA1 PHE 265 HE2 0.06 0.15 0.01 -0.04 7.38 7.56 3klvA1 PHE 265 HZ 0.08 -0.02 -0.07 -0.04 7.32 7.26 3klvA1 GLY 266 H -0.01 0.42 -0.46 -0.55 8.43 7.84 3klvA1 GLY 266 HA2 -0.06 -0.02 0.27 -0.51 4.01 3.69 3klvA1 GLY 266 HA3 -0.16 0.24 0.76 -0.51 4.01 4.34 3klvA1 PHE 267 H 0.10 0.13 -0.15 -0.55 8.34 7.88 3klvA1 PHE 267 HA 0.09 0.28 0.44 -0.75 4.62 4.67 3klvA1 PHE 267 HB2 0.12 0.07 -0.26 -0.04 3.15 3.03 3klvA1 PHE 267 HB3 0.14 -0.01 0.03 -0.04 3.06 3.18 3klvA1 PHE 267 HD2 0.13 0.16 -0.04 -0.04 7.28 7.50 3klvA1 PHE 267 HE2 -0.02 0.01 0.06 -0.04 7.38 7.40 3klvA1 PHE 267 HZ -0.31 -0.04 -0.03 -0.04 7.32 6.90 3klvA1 HIS 268 H 0.30 0.23 0.25 -0.55 8.41 8.65 3klvA1 HIS 268 HA 0.07 0.14 0.69 -0.75 4.63 4.78 3klvA1 HIS 268 HB2 0.04 0.11 0.25 -0.04 3.26 3.62 3klvA1 HIS 268 HB3 0.06 -0.07 0.18 -0.04 3.20 3.33 3klvA1 HIS 268 HD2 0.01 0.03 0.08 -0.04 6.97 7.06 3klvA1 HIS 268 HE1 0.04 0.07 0.03 -0.04 7.75 7.85 3klvA1 PRO 269 HA 0.08 0.08 0.33 -0.51 4.44 4.42 3klvA1 PRO 269 HB2 -0.01 0.05 0.01 -0.04 2.28 2.30 3klvA1 PRO 269 HB3 -0.00 0.03 0.14 -0.04 2.02 2.14 3klvA1 PRO 269 HG2 -0.22 0.05 0.11 -0.04 2.03 1.93 3klvA1 PRO 269 HG3 -0.11 0.06 0.14 -0.04 2.03 2.07 3klvA1 PRO 269 HD2 -1.44 0.08 0.22 -0.04 3.68 2.50 3klvA1 PRO 269 HD3 -0.37 0.21 0.32 -0.04 3.65 3.76 3klvA1 ASN 270 H 0.72 0.08 -0.52 -0.55 8.53 8.26 3klvA1 ASN 270 HA 0.29 0.14 0.63 -0.75 4.76 5.06 3klvA1 ASN 270 HB2 0.27 -0.02 0.04 -0.04 2.88 3.12 3klvA1 ASN 270 HB3 0.42 -0.00 0.03 -0.04 2.79 3.20 3klvA1 ASN 270 HD21 -0.14 0.27 0.22 -0.04 7.03 7.33 3klvA1 ASN 270 HD22 0.20 -0.11 0.01 -0.04 7.74 7.80 3klvA1 ALA 271 H 0.20 0.66 -0.17 -0.55 8.40 8.54 3klvA1 ALA 271 HA -0.04 -0.00 0.40 -0.75 4.34 3.94 3klvA1 ALA 271 HB3 -0.04 0.05 0.08 -0.04 1.41 1.46 3klvA1 GLU 272 H 0.07 0.26 -0.13 -0.55 8.60 8.25 3klvA1 GLU 272 HA -0.08 0.04 0.37 -0.75 4.29 3.87 3klvA1 GLU 272 HB2 0.11 0.14 -0.01 -0.04 2.09 2.29 3klvA1 GLU 272 HB3 0.13 0.07 0.05 -0.04 1.99 2.19 3klvA1 GLU 272 HG2 0.12 -0.01 -0.29 -0.04 2.34 2.11 3klvA1 GLU 272 HG3 0.15 -0.06 -0.20 -0.04 2.34 2.18 3klvA1 TRP 273 H 0.27 0.14 -0.46 -0.55 7.97 7.38 3klvA1 TRP 273 HA 0.01 0.05 0.33 -0.75 4.62 4.26 3klvA1 TRP 273 HB2 0.04 0.01 0.08 -0.04 3.23 3.32 3klvA1 TRP 273 HB3 0.04 0.05 0.14 -0.04 3.23 3.42 3klvA1 TRP 273 HD1 0.03 -0.04 0.02 -0.04 7.22 7.20 3klvA1 TRP 273 HE1 0.03 0.06 0.04 -0.04 10.20 10.29 3klvA1 TRP 273 HE3 0.00 0.04 -0.13 -0.04 7.59 7.46 3klvA1 TRP 273 HZ2 0.07 0.16 -0.16 -0.04 7.44 7.47 3klvA1 TRP 273 HZ3 -0.20 -0.08 -0.00 -0.04 7.13 6.81 3klvA1 TRP 273 HH2 0.14 -0.13 -0.05 -0.04 7.19 7.11 3klvA1 ILE 274 H 0.16 0.58 -0.10 -0.55 8.25 8.35 3klvA1 ILE 274 HA -0.48 0.07 0.41 -0.75 4.18 3.42 3klvA1 ILE 274 HB 0.29 0.05 0.06 -0.04 1.89 2.25 3klvA1 ILE 274 HG12 -0.09 -0.06 -0.13 -0.04 1.49 1.17 3klvA1 ILE 274 HG13 -0.33 -0.01 -0.17 -0.04 1.21 0.65 3klvA1 ILE 274 HG23 -0.12 0.06 0.03 -0.04 0.93 0.86 3klvA1 ILE 274 HD13 -0.41 -0.01 -0.00 -0.04 0.88 0.42 3klvA1 LEU 275 H -0.35 0.47 -0.13 -0.55 8.37 7.82 3klvA1 LEU 275 HA -0.43 0.03 0.39 -0.75 4.35 3.59 3klvA1 LEU 275 HB2 -1.02 0.09 0.08 -0.04 1.64 0.74 3klvA1 LEU 275 HB3 -2.11 -0.06 -0.03 -0.04 1.64 -0.59 3klvA1 LEU 275 HG -0.57 0.17 0.07 -0.04 1.64 1.28 3klvA1 LEU 275 HD13 -1.11 -0.02 -0.09 -0.04 0.93 -0.33 3klvA1 LEU 275 HD23 -0.41 -0.03 -0.06 -0.04 0.89 0.35 3klvA1 LYS 276 H -0.36 0.48 -0.27 -0.55 8.42 7.72 3klvA1 LYS 276 HA 0.01 -0.03 0.36 -0.75 4.32 3.90 3klvA1 LYS 276 HB2 -0.18 0.17 0.12 -0.04 1.87 1.95 3klvA1 LYS 276 HB3 -0.07 -0.06 0.06 -0.04 1.79 1.67 3klvA1 LYS 276 HG2 0.21 -0.10 0.04 -0.04 1.46 1.56 3klvA1 LYS 276 HG3 0.07 0.13 0.06 -0.04 1.46 1.68 3klvA1 LYS 276 HD2 0.09 0.02 -0.07 -0.04 1.69 1.69 3klvA1 LYS 276 HD3 0.07 -0.05 0.01 -0.04 1.68 1.67 3klvA1 LYS 276 HE2 0.13 -0.05 0.06 -0.04 2.99 3.08 3klvA1 LYS 276 HE3 0.17 -0.00 -0.00 -0.04 2.99 3.12 3klvA1 THR 277 H -0.33 0.37 -0.74 -0.55 8.28 7.03 3klvA1 THR 277 HA -0.18 0.06 0.57 -0.75 4.39 4.10 3klvA1 THR 277 HB 0.09 -0.07 0.13 -0.04 4.32 4.43 3klvA1 THR 277 HG23 -1.01 0.05 0.08 -0.04 1.22 0.30 3klvA1 LEU 278 H -0.04 0.50 -0.43 -0.55 8.37 7.85 3klvA1 LEU 278 HA 0.12 0.11 0.66 -0.75 4.35 4.48 3klvA1 LEU 278 HB2 0.07 0.09 0.05 -0.04 1.64 1.81 3klvA1 LEU 278 HB3 0.10 -0.06 0.10 -0.04 1.64 1.74 3klvA1 LEU 278 HG -0.02 0.10 0.05 -0.04 1.64 1.73 3klvA1 LEU 278 HD13 0.01 -0.05 0.01 -0.04 0.93 0.86 3klvA1 LEU 278 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.79 3klvA1 VAL 279 H 0.04 0.25 -0.30 -0.55 8.24 7.68 3klvA1 VAL 279 HA 0.09 0.12 0.32 -0.75 4.13 3.90 3klvA1 VAL 279 HB 0.03 0.09 0.20 -0.04 2.12 2.40 3klvA1 VAL 279 HG13 0.02 -0.04 -0.04 -0.04 0.97 0.87 3klvA1 VAL 279 HG23 0.15 -0.02 0.00 -0.04 0.95 1.05 3klvA1 ASN 280 H -0.03 0.15 0.01 -0.55 8.53 8.12 3klvA1 ASN 280 HA -0.02 0.33 1.01 -0.75 4.76 5.33 3klvA1 ASN 280 HB2 -0.06 -0.01 0.22 -0.04 2.88 2.98 3klvA1 ASN 280 HB3 -0.05 0.03 0.08 -0.04 2.79 2.80 3klvA1 ASN 280 HD21 -0.02 -0.05 0.03 -0.04 7.03 6.95 3klvA1 ASN 280 HD22 -0.03 0.03 0.05 -0.04 7.74 7.75 3klvA1 THR 281 H 0.01 0.40 0.18 -0.55 8.28 8.32 3klvA1 THR 281 HA -0.23 0.21 0.94 -0.75 4.39 4.56 3klvA1 THR 281 HB -0.31 -0.09 -0.06 -0.04 4.32 3.82 3klvA1 THR 281 HG23 -0.02 0.02 -0.28 -0.04 1.22 0.90 3klvA1 GLU 282 H -0.29 0.23 0.23 -0.55 8.60 8.23 3klvA1 GLU 282 HA -0.05 0.21 0.97 -0.75 4.29 4.67 3klvA1 GLU 282 HB2 -0.13 0.01 0.01 -0.04 2.09 1.94 3klvA1 GLU 282 HB3 -0.20 0.08 0.21 -0.04 1.99 2.04 3klvA1 GLU 282 HG2 -0.10 -0.06 -0.47 -0.04 2.34 1.66 3klvA1 GLU 282 HG3 -0.08 -0.03 -0.25 -0.04 2.34 1.95 3klvA1 HIS 283 H 0.08 0.89 0.27 -0.55 8.41 9.11 3klvA1 HIS 283 HA 0.00 0.15 1.00 -0.75 4.63 5.03 3klvA1 HIS 283 HB2 -0.07 0.05 0.13 -0.04 3.26 3.34 3klvA1 HIS 283 HB3 0.06 -0.02 -0.10 -0.04 3.20 3.10 3klvA1 HIS 283 HD2 -0.09 0.14 -0.22 -0.04 6.97 6.75 3klvA1 HIS 283 HE1 0.09 -0.05 -0.15 -0.04 7.75 7.61 3klvA1 ALA 284 H 0.03 0.70 0.32 -0.55 8.40 8.90 3klvA1 ALA 284 HA 0.02 0.28 1.00 -0.75 4.34 4.89 3klvA1 ALA 284 HB3 -0.03 -0.01 0.04 -0.04 1.41 1.37 3klvA1 TYR 285 H 0.11 0.89 0.27 -0.55 8.29 9.01 3klvA1 TYR 285 HA -0.00 0.10 0.88 -0.75 4.56 4.79 3klvA1 TYR 285 HB2 0.23 0.03 -0.13 -0.04 3.06 3.15 3klvA1 TYR 285 HB3 0.14 0.02 0.08 -0.04 2.98 3.18 3klvA1 TYR 285 HD2 0.09 0.01 -0.07 -0.04 7.15 7.14 3klvA1 TYR 285 HE2 0.02 -0.03 -0.07 -0.04 6.85 6.73 3klvA1 GLU 286 H -0.42 0.28 0.17 -0.55 8.60 8.09 3klvA1 GLU 286 HA -0.30 0.31 0.49 -0.75 4.29 4.03 3klvA1 GLU 286 HB2 -0.52 0.02 -0.11 -0.04 2.09 1.43 3klvA1 GLU 286 HB3 -0.21 -0.23 0.33 -0.04 1.99 1.83 3klvA1 GLU 286 HG2 -0.34 -0.00 0.05 -0.04 2.34 2.01 3klvA1 GLU 286 HG3 -0.46 0.14 0.20 -0.04 2.34 2.18 3klvA1 ASN 287 H -0.10 0.08 0.27 -0.55 8.53 8.23 3klvA1 ASN 287 HA -0.06 0.27 0.64 -0.75 4.76 4.86 3klvA1 ASN 287 HB2 -0.03 -0.06 0.12 -0.04 2.88 2.87 3klvA1 ASN 287 HB3 -0.03 0.06 0.16 -0.04 2.79 2.95 3klvA1 ASN 287 HD21 -0.06 -0.02 -0.01 -0.04 7.03 6.91 3klvA1 ASN 287 HD22 -0.04 -0.03 0.03 -0.04 7.74 7.66 3klvA1 LYS 288 H 0.01 0.82 -0.06 -0.55 8.42 8.64 3klvA1 LYS 288 HA -0.01 0.22 0.94 -0.75 4.32 4.72 3klvA1 LYS 288 HB2 0.17 0.07 0.17 -0.04 1.87 2.24 3klvA1 LYS 288 HB3 -0.02 0.02 -0.05 -0.04 1.79 1.70 3klvA1 LYS 288 HG2 0.01 0.08 -0.07 -0.04 1.46 1.44 3klvA1 LYS 288 HG3 0.06 -0.14 -0.11 -0.04 1.46 1.24 3klvA1 LYS 288 HD2 0.22 -0.05 -0.03 -0.04 1.69 1.79 3klvA1 LYS 288 HD3 0.01 0.05 -0.06 -0.04 1.68 1.64 3klvA1 LYS 288 HE2 0.03 0.05 -0.06 -0.04 2.99 2.96 3klvA1 LYS 288 HE3 0.07 -0.05 -0.05 -0.04 2.99 2.91 3klvA1 ARG 289 H -0.04 0.72 0.29 -0.55 8.46 8.87 3klvA1 ARG 289 HA -0.03 0.22 0.89 -0.75 4.34 4.66 3klvA1 ARG 289 HB2 -0.05 -0.07 0.05 -0.04 1.90 1.80 3klvA1 ARG 289 HB3 -0.05 -0.02 -0.09 -0.04 1.80 1.59 3klvA1 ARG 289 HG2 -0.04 -0.00 -0.32 -0.04 1.67 1.27 3klvA1 ARG 289 HG3 -0.05 -0.05 -0.14 -0.04 1.67 1.40 3klvA1 ARG 289 HD2 -0.05 -0.04 -0.14 -0.04 3.22 2.95 3klvA1 ARG 289 HD3 -0.03 0.16 -0.00 -0.04 3.22 3.31 3klvA1 ILE 290 H -0.05 0.81 0.25 -0.55 8.25 8.71 3klvA1 ILE 290 HA -0.13 0.25 1.10 -0.75 4.18 4.65 3klvA1 ILE 290 HB -0.25 -0.03 0.14 -0.04 1.89 1.71 3klvA1 ILE 290 HG12 -0.25 0.05 -0.11 -0.04 1.49 1.13 3klvA1 ILE 290 HG13 -0.21 -0.11 -0.36 -0.04 1.21 0.49 3klvA1 ILE 290 HG23 -0.31 0.05 -0.09 -0.04 0.93 0.53 3klvA1 ILE 290 HD13 -0.95 -0.00 -0.07 -0.04 0.88 -0.19 3klvA1 THR 291 H -0.09 0.26 0.23 -0.55 8.28 8.13 3klvA1 THR 291 HA -0.04 0.24 1.00 -0.75 4.39 4.83 3klvA1 THR 291 HB -0.07 -0.14 0.19 -0.04 4.32 4.25 3klvA1 THR 291 HG23 -0.07 0.03 -0.17 -0.04 1.22 0.97 3klvA1 VAL 292 H -0.01 0.85 0.45 -0.55 8.24 8.98 3klvA1 VAL 292 HA -0.14 0.20 1.06 -0.75 4.13 4.50 3klvA1 VAL 292 HB -0.07 -0.01 0.02 -0.04 2.12 2.02 3klvA1 VAL 292 HG13 -0.27 0.03 -0.30 -0.04 0.97 0.39 3klvA1 VAL 292 HG23 -0.48 -0.01 -0.25 -0.04 0.95 0.16 3klvA1 GLU 293 H -0.07 0.57 0.28 -0.55 8.60 8.83 3klvA1 GLU 293 HA -0.02 0.13 1.03 -0.75 4.29 4.68 3klvA1 GLU 293 HB2 -0.03 -0.06 0.23 -0.04 2.09 2.19 3klvA1 GLU 293 HB3 -0.02 -0.07 0.08 -0.04 1.99 1.93 3klvA1 GLU 293 HG2 -0.04 0.09 -0.16 -0.04 2.34 2.18 3klvA1 GLU 293 HG3 -0.04 0.03 -0.12 -0.04 2.34 2.17 3klvA1 GLY 294 H 0.01 0.17 0.04 -0.55 8.43 8.10 3klvA1 GLY 294 HA2 0.03 -0.14 0.41 -0.51 4.01 3.79 3klvA1 GLY 294 HA3 0.01 -0.01 0.76 -0.51 4.01 4.27 3klvA1 GLY 295 H 0.08 0.36 0.19 -0.55 8.43 8.52 3klvA1 GLY 295 HA2 0.11 0.00 0.48 -0.51 4.01 4.09 3klvA1 GLY 295 HA3 0.11 0.18 0.65 -0.51 4.01 4.44 3klvA1 ILE 296 H 0.23 0.36 0.16 -0.55 8.25 8.44 3klvA1 ILE 296 HA 0.15 0.27 0.66 -0.75 4.18 4.51 3klvA1 ILE 296 HB 0.15 -0.03 0.01 -0.04 1.89 1.98 3klvA1 ILE 296 HG12 0.13 -0.13 -0.09 -0.04 1.49 1.36 3klvA1 ILE 296 HG13 0.14 0.13 -0.13 -0.04 1.21 1.30 3klvA1 ILE 296 HG23 0.23 -0.03 -0.08 -0.04 0.93 1.01 3klvA1 ILE 296 HD13 0.18 0.02 -0.07 -0.04 0.88 0.97 3klvA1 PRO 297 HA 0.21 0.00 0.34 -0.51 4.44 4.48 3klvA1 PRO 297 HB2 0.09 -0.02 -0.01 -0.04 2.28 2.29 3klvA1 PRO 297 HB3 0.14 0.00 -0.04 -0.04 2.02 2.08 3klvA1 PRO 297 HG2 0.09 0.00 0.06 -0.04 2.03 2.14 3klvA1 PRO 297 HG3 0.15 0.10 0.01 -0.04 2.03 2.25 3klvA1 PRO 297 HD2 0.12 -0.04 0.17 -0.04 3.68 3.88 3klvA1 PRO 297 HD3 0.14 0.65 0.28 -0.04 3.65 4.68 3klvA1 SER 298 H 0.15 0.15 0.13 -0.55 8.46 8.35 3klvA1 SER 298 HA 0.13 -0.01 0.39 -0.75 4.49 4.24 3klvA1 SER 298 HB2 0.11 0.03 0.12 -0.04 3.95 4.16 3klvA1 SER 298 HB3 0.11 0.04 0.24 -0.04 3.93 4.27 3klvA1 GLY 299 H 0.11 0.13 0.15 -0.55 8.43 8.28 3klvA1 GLY 299 HA2 0.09 -0.14 0.30 -0.51 4.01 3.76 3klvA1 GLY 299 HA3 0.09 0.14 0.54 -0.51 4.01 4.28 3klvA1 CYS 300 H 0.09 -0.13 0.04 -0.55 8.50 7.94 3klvA1 CYS 300 HA 0.07 -0.07 0.33 -0.75 4.58 4.16 3klvA1 CYS 300 HB2 0.06 0.34 0.01 -0.04 2.97 3.35 3klvA1 CYS 300 HB3 0.03 -0.06 0.23 -0.04 2.97 3.13 3klvA1 SER 301 H 0.08 -0.11 0.16 -0.55 8.46 8.04 3klvA1 SER 301 HA 0.08 0.08 0.26 -0.75 4.49 4.16 3klvA1 SER 301 HB2 0.05 0.02 0.15 -0.04 3.95 4.13 3klvA1 SER 301 HB3 0.03 0.36 0.58 -0.04 3.93 4.86 3klvA1 ALA 302 H 0.08 0.11 0.14 -0.55 8.40 8.18 3klvA1 ALA 302 HA 0.11 0.01 0.34 -0.75 4.34 4.05 3klvA1 ALA 302 HB3 0.09 0.08 0.01 -0.04 1.41 1.56 3klvA1 THR 303 H 0.10 -0.05 -0.22 -0.55 8.28 7.56 3klvA1 THR 303 HA 0.12 0.29 0.16 -0.75 4.39 4.20 3klvA1 THR 303 HB 0.10 -0.19 0.04 -0.04 4.32 4.23 3klvA1 THR 303 HG23 0.12 -0.01 -0.08 -0.04 1.22 1.21 3klvA1 SER 304 H 0.12 0.06 -0.13 -0.55 8.46 7.96 3klvA1 SER 304 HA 0.12 0.07 0.39 -0.75 4.49 4.31 3klvA1 SER 304 HB2 0.08 0.01 0.06 -0.04 3.95 4.05 3klvA1 SER 304 HB3 -0.09 0.02 -0.04 -0.04 3.93 3.78 3klvA1 ILE 305 H 0.11 0.10 -0.23 -0.55 8.25 7.68 3klvA1 ILE 305 HA 0.07 0.08 0.45 -0.75 4.18 4.02 3klvA1 ILE 305 HB 0.17 0.02 0.09 -0.04 1.89 2.13 3klvA1 ILE 305 HG12 -0.01 0.11 -0.01 -0.04 1.49 1.54 3klvA1 ILE 305 HG13 0.06 -0.16 -0.04 -0.04 1.21 1.04 3klvA1 ILE 305 HG23 0.35 0.04 -0.17 -0.04 0.93 1.10 3klvA1 ILE 305 HD13 -0.05 0.02 0.01 -0.04 0.88 0.82 3klvA1 ILE 306 H 0.15 0.47 -0.12 -0.55 8.25 8.20 3klvA1 ILE 306 HA 0.20 0.07 0.44 -0.75 4.18 4.14 3klvA1 ILE 306 HB 0.13 0.04 0.10 -0.04 1.89 2.12 3klvA1 ILE 306 HG12 0.23 -0.05 -0.00 -0.04 1.49 1.63 3klvA1 ILE 306 HG13 0.16 0.11 0.13 -0.04 1.21 1.57 3klvA1 ILE 306 HG23 0.16 -0.00 -0.15 -0.04 0.93 0.90 3klvA1 ILE 306 HD13 0.08 0.00 -0.05 -0.04 0.88 0.87 3klvA1 ASN 307 H 0.13 0.54 -0.13 -0.55 8.53 8.53 3klvA1 ASN 307 HA 0.14 0.06 0.40 -0.75 4.76 4.62 3klvA1 ASN 307 HB2 0.19 0.05 0.16 -0.04 2.88 3.24 3klvA1 ASN 307 HB3 0.34 -0.10 -0.14 -0.04 2.79 2.86 3klvA1 ASN 307 HD21 0.25 0.00 -0.06 -0.04 7.03 7.19 3klvA1 ASN 307 HD22 0.23 -0.11 -0.08 -0.04 7.74 7.74 3klvA1 THR 308 H 0.09 0.33 -0.35 -0.55 8.28 7.80 3klvA1 THR 308 HA 0.05 0.15 0.50 -0.75 4.39 4.34 3klvA1 THR 308 HB 0.06 0.11 0.21 -0.04 4.32 4.65 3klvA1 THR 308 HG23 0.05 -0.01 -0.06 -0.04 1.22 1.15 3klvA1 ILE 309 H 0.09 0.65 0.01 -0.55 8.25 8.45 3klvA1 ILE 309 HA 0.01 0.09 0.41 -0.75 4.18 3.93 3klvA1 ILE 309 HB 0.12 0.04 0.16 -0.04 1.89 2.18 3klvA1 ILE 309 HG12 0.34 0.02 0.02 -0.04 1.49 1.83 3klvA1 ILE 309 HG13 0.22 0.08 0.11 -0.04 1.21 1.58 3klvA1 ILE 309 HG23 0.14 -0.01 -0.15 -0.04 0.93 0.87 3klvA1 ILE 309 HD13 0.34 -0.03 -0.09 -0.04 0.88 1.06 3klvA1 LEU 310 H -0.07 0.54 -0.20 -0.55 8.37 8.10 3klvA1 LEU 310 HA -0.27 -0.01 0.34 -0.75 4.35 3.65 3klvA1 LEU 310 HB2 -0.25 0.10 0.06 -0.04 1.64 1.51 3klvA1 LEU 310 HB3 -0.77 -0.04 -0.09 -0.04 1.64 0.70 3klvA1 LEU 310 HG -0.23 0.09 0.01 -0.04 1.64 1.47 3klvA1 LEU 310 HD13 -0.79 -0.02 -0.10 -0.04 0.93 -0.03 3klvA1 LEU 310 HD23 -0.16 -0.02 -0.09 -0.04 0.89 0.58 3klvA1 ASN 311 H 0.03 0.43 -0.37 -0.55 8.53 8.07 3klvA1 ASN 311 HA 0.23 -0.05 0.31 -0.75 4.76 4.50 3klvA1 ASN 311 HB2 0.05 0.27 0.19 -0.04 2.88 3.35 3klvA1 ASN 311 HB3 0.04 0.08 0.07 -0.04 2.79 2.95 3klvA1 ASN 311 HD21 0.12 -0.02 -0.25 -0.04 7.03 6.84 3klvA1 ASN 311 HD22 -0.04 0.14 -0.20 -0.04 7.74 7.60 3klvA1 ASN 312 H -0.14 0.59 -0.17 -0.55 8.53 8.26 3klvA1 ASN 312 HA -0.01 -0.01 0.41 -0.75 4.76 4.39 3klvA1 ASN 312 HB2 -0.83 0.17 0.19 -0.04 2.88 2.38 3klvA1 ASN 312 HB3 -0.84 -0.07 -0.02 -0.04 2.79 1.82 3klvA1 ASN 312 HD21 0.04 0.41 0.11 -0.04 7.03 7.55 3klvA1 ASN 312 HD22 -0.08 0.41 0.07 -0.04 7.74 8.09 3klvA1 ILE 313 H -0.31 0.54 -0.16 -0.55 8.25 7.77 3klvA1 ILE 313 HA -0.15 0.01 0.37 -0.75 4.18 3.65 3klvA1 ILE 313 HB -0.26 0.07 0.04 -0.04 1.89 1.70 3klvA1 ILE 313 HG12 -0.19 -0.03 -0.07 -0.04 1.49 1.16 3klvA1 ILE 313 HG13 -0.41 0.32 0.06 -0.04 1.21 1.14 3klvA1 ILE 313 HG23 -0.60 -0.04 -0.13 -0.04 0.93 0.12 3klvA1 ILE 313 HD13 -0.07 -0.03 -0.06 -0.04 0.88 0.68 3klvA1 TYR 314 H 0.07 0.62 -0.24 -0.55 8.29 8.19 3klvA1 TYR 314 HA 0.12 0.01 0.48 -0.75 4.56 4.41 3klvA1 TYR 314 HB2 0.44 0.18 0.10 -0.04 3.06 3.73 3klvA1 TYR 314 HB3 0.65 -0.08 -0.08 -0.04 2.98 3.43 3klvA1 TYR 314 HD2 0.36 -0.04 -0.12 -0.04 7.15 7.31 3klvA1 TYR 314 HE2 -0.12 -0.04 -0.09 -0.04 6.85 6.55 3klvA1 VAL 315 H 0.26 0.52 -0.21 -0.55 8.24 8.27 3klvA1 VAL 315 HA 0.23 -0.00 0.37 -0.75 4.13 3.98 3klvA1 VAL 315 HB 0.13 0.17 0.06 -0.04 2.12 2.44 3klvA1 VAL 315 HG13 -0.23 -0.03 -0.15 -0.04 0.97 0.52 3klvA1 VAL 315 HG23 0.32 0.08 -0.03 -0.04 0.95 1.28 3klvA1 LEU 316 H 0.09 0.44 -0.20 -0.55 8.37 8.15 3klvA1 LEU 316 HA 0.05 0.02 0.32 -0.75 4.35 3.98 3klvA1 LEU 316 HB2 0.22 0.06 0.02 -0.04 1.64 1.90 3klvA1 LEU 316 HB3 0.05 0.08 0.06 -0.04 1.64 1.79 3klvA1 LEU 316 HG 0.05 -0.01 -0.22 -0.04 1.64 1.42 3klvA1 LEU 316 HD13 0.14 -0.01 -0.11 -0.04 0.93 0.91 3klvA1 LEU 316 HD23 0.09 0.02 -0.03 -0.04 0.89 0.93 3klvA1 TYR 317 H 0.11 0.41 -0.38 -0.55 8.29 7.89 3klvA1 TYR 317 HA -0.07 0.03 0.43 -0.75 4.56 4.19 3klvA1 TYR 317 HB2 -0.09 -0.03 0.05 -0.04 3.06 2.94 3klvA1 TYR 317 HB3 -0.01 0.17 0.16 -0.04 2.98 3.26 3klvA1 TYR 317 HD2 -0.03 0.02 -0.17 -0.04 7.15 6.92 3klvA1 TYR 317 HE2 0.02 0.12 0.01 -0.04 6.85 6.96 3klvA1 ALA 318 H -0.12 0.56 -0.17 -0.55 8.40 8.12 3klvA1 ALA 318 HA -0.42 0.05 0.39 -0.75 4.34 3.61 3klvA1 ALA 318 HB3 -0.70 0.01 0.00 -0.04 1.41 0.68 3klvA1 LEU 319 H -0.26 0.58 -0.12 -0.55 8.37 8.01 3klvA1 LEU 319 HA -0.20 -0.04 0.30 -0.75 4.35 3.65 3klvA1 LEU 319 HB2 -0.16 0.13 0.04 -0.04 1.64 1.61 3klvA1 LEU 319 HB3 -0.08 -0.08 -0.08 -0.04 1.64 1.36 3klvA1 LEU 319 HG -0.38 0.11 0.02 -0.04 1.64 1.34 3klvA1 LEU 319 HD13 -0.58 -0.01 -0.15 -0.04 0.93 0.15 3klvA1 LEU 319 HD23 -0.38 -0.03 -0.11 -0.04 0.89 0.33 3klvA1 ARG 320 H -0.16 0.47 -0.37 -0.55 8.46 7.86 3klvA1 ARG 320 HA -0.09 0.03 0.44 -0.75 4.34 3.97 3klvA1 ARG 320 HB2 -0.13 0.11 0.13 -0.04 1.90 1.96 3klvA1 ARG 320 HB3 -0.10 -0.07 0.03 -0.04 1.80 1.62 3klvA1 ARG 320 HG2 -0.03 -0.12 0.06 -0.04 1.67 1.54 3klvA1 ARG 320 HG3 -0.02 0.19 0.07 -0.04 1.67 1.86 3klvA1 ARG 320 HD2 0.00 -0.02 -0.08 -0.04 3.22 3.08 3klvA1 ARG 320 HD3 -0.02 -0.07 -0.00 -0.04 3.22 3.09 3klvA1 ARG 321 H -0.41 0.44 -0.39 -0.55 8.46 7.54 3klvA1 ARG 321 HA -0.28 0.00 0.50 -0.75 4.34 3.81 3klvA1 ARG 321 HB2 -0.70 0.16 0.15 -0.04 1.90 1.47 3klvA1 ARG 321 HB3 -0.65 0.04 0.09 -0.04 1.80 1.24 3klvA1 ARG 321 HG2 0.05 -0.04 0.07 -0.04 1.67 1.71 3klvA1 ARG 321 HG3 -0.18 -0.05 0.10 -0.04 1.67 1.50 3klvA1 ARG 321 HD2 -0.56 0.00 0.01 -0.04 3.22 2.63 3klvA1 ARG 321 HD3 -0.06 0.02 0.04 -0.04 3.22 3.17 3klvA1 HIS 322 H -0.35 0.28 -0.43 -0.55 8.41 7.36 3klvA1 HIS 322 HA -0.44 0.13 0.90 -0.75 4.63 4.47 3klvA1 HIS 322 HB2 -1.00 -0.01 -0.12 -0.04 3.26 2.09 3klvA1 HIS 322 HB3 -0.68 0.03 0.03 -0.04 3.20 2.54 3klvA1 HIS 322 HD2 0.01 0.04 -0.00 -0.04 6.97 6.97 3klvA1 HIS 322 HE1 -0.36 -0.06 -0.03 -0.04 7.75 7.26 3klvA1 TYR 323 H -0.15 0.74 0.24 -0.55 8.29 8.57 3klvA1 TYR 323 HA -0.20 0.15 0.97 -0.75 4.56 4.72 3klvA1 TYR 323 HB2 -0.13 0.04 -0.03 -0.04 3.06 2.89 3klvA1 TYR 323 HB3 -0.13 0.02 -0.01 -0.04 2.98 2.81 3klvA1 TYR 323 HD2 -0.12 0.03 -0.00 -0.04 7.15 7.01 3klvA1 TYR 323 HE2 -0.09 -0.05 -0.06 -0.04 6.85 6.61 3klvA1 GLU 324 H 0.04 0.14 0.14 -0.55 8.60 8.38 3klvA1 GLU 324 HA -0.03 0.19 0.91 -0.75 4.29 4.60 3klvA1 GLY 325 H -0.02 0.19 0.14 -0.55 8.43 8.19 3klvA1 GLY 325 HA2 -0.02 0.03 0.27 -0.51 4.01 3.78 3klvA1 GLY 325 HA3 -0.03 0.10 0.45 -0.51 4.01 4.02 3klvA1 VAL 326 H -0.02 0.12 -0.18 -0.55 8.24 7.61 3klvA1 VAL 326 HA -0.04 0.06 0.47 -0.75 4.13 3.87 3klvA1 VAL 326 HB -0.01 0.03 -0.04 -0.04 2.12 2.07 3klvA1 VAL 326 HG13 0.07 -0.02 -0.22 -0.04 0.97 0.76 3klvA1 VAL 326 HG23 -0.02 -0.00 -0.33 -0.04 0.95 0.56 3klvA1 GLU 327 H 0.03 0.13 0.25 -0.55 8.60 8.46 3klvA1 GLU 327 HA 0.04 0.27 0.83 -0.75 4.29 4.67 3klvA1 GLU 327 HB2 0.02 -0.08 0.07 -0.04 2.09 2.05 3klvA1 GLU 327 HB3 0.01 -0.03 0.17 -0.04 1.99 2.10 3klvA1 GLU 327 HG2 0.01 0.11 -0.42 -0.04 2.34 2.00 3klvA1 GLU 327 HG3 0.01 0.01 -0.06 -0.04 2.34 2.26 3klvA1 LEU 328 H 0.00 0.21 0.15 -0.55 8.37 8.19 3klvA1 LEU 328 HA -0.20 0.10 0.38 -0.75 4.35 3.88 3klvA1 LEU 328 HB2 -0.03 -0.03 0.13 -0.04 1.64 1.66 3klvA1 LEU 328 HB3 -0.08 0.12 0.11 -0.04 1.64 1.75 3klvA1 LEU 328 HG 0.04 -0.08 0.03 -0.04 1.64 1.59 3klvA1 LEU 328 HD13 0.03 0.02 -0.04 -0.04 0.93 0.90 3klvA1 LEU 328 HD23 0.09 0.02 -0.01 -0.04 0.89 0.96 3klvA1 ASP 329 H -0.03 -0.06 -0.36 -0.55 8.40 7.41 3klvA1 ASP 329 HA -0.05 0.29 0.75 -0.75 4.63 4.87 3klvA1 ASP 329 HB2 0.04 0.01 0.01 -0.04 2.71 2.73 3klvA1 ASP 329 HB3 0.01 0.05 0.06 -0.04 2.70 2.77 3klvA1 THR 330 H 0.03 0.28 -0.17 -0.55 8.28 7.87 3klvA1 THR 330 HA 0.21 -0.00 0.44 -0.75 4.39 4.28 3klvA1 THR 330 HB 0.28 0.11 0.06 -0.04 4.32 4.74 3klvA1 THR 330 HG23 -0.16 -0.02 -0.01 -0.04 1.22 0.99 3klvA1 TYR 331 H -0.15 0.28 -0.33 -0.55 8.29 7.54 3klvA1 TYR 331 HA 0.11 0.09 0.88 -0.75 4.56 4.89 3klvA1 TYR 331 HB2 0.16 0.09 0.15 -0.04 3.06 3.42 3klvA1 TYR 331 HB3 0.13 -0.10 -0.17 -0.04 2.98 2.80 3klvA1 TYR 331 HD2 0.07 -0.03 -0.24 -0.04 7.15 6.91 3klvA1 TYR 331 HE2 0.05 -0.01 -0.18 -0.04 6.85 6.67 3klvA1 THR 332 H 0.14 0.70 0.43 -0.55 8.28 9.01 3klvA1 THR 332 HA -0.11 0.24 0.84 -0.75 4.39 4.60 3klvA1 THR 332 HB -0.13 0.08 -0.09 -0.04 4.32 4.13 3klvA1 THR 332 HG23 -0.78 -0.00 -0.08 -0.04 1.22 0.31 3klvA1 MET 333 H 0.06 0.35 0.24 -0.55 8.47 8.57 3klvA1 MET 333 HA 0.28 0.18 0.76 -0.75 4.52 4.99 3klvA1 MET 333 HB2 0.14 0.07 0.03 -0.04 2.15 2.35 3klvA1 MET 333 HB3 0.31 -0.03 -0.13 -0.04 2.03 2.14 3klvA1 MET 333 HG2 0.35 -0.02 -0.13 -0.04 2.63 2.78 3klvA1 MET 333 HG3 0.14 0.03 -0.08 -0.04 2.56 2.60 3klvA1 MET 333 HE3 0.09 0.02 -0.31 -0.04 2.10 1.86 3klvA1 ILE 334 H -0.04 0.46 0.30 -0.55 8.25 8.42 3klvA1 ILE 334 HA -0.05 0.13 0.55 -0.75 4.18 4.06 3klvA1 ILE 334 HB -0.16 0.01 -0.17 -0.04 1.89 1.53 3klvA1 ILE 334 HG12 -0.60 -0.04 -0.29 -0.04 1.49 0.51 3klvA1 ILE 334 HG13 -0.11 0.02 -0.34 -0.04 1.21 0.73 3klvA1 ILE 334 HG23 -0.88 -0.01 -0.12 -0.04 0.93 -0.12 3klvA1 ILE 334 HD13 -0.29 0.06 -0.49 -0.04 0.88 0.12 3klvA1 SER 335 H 0.05 0.37 -0.08 -0.55 8.46 8.26 3klvA1 SER 335 HA 0.31 0.15 0.67 -0.75 4.49 4.87 3klvA1 SER 335 HB2 0.11 0.13 -0.05 -0.04 3.95 4.10 3klvA1 SER 335 HB3 0.10 -0.04 -0.06 -0.04 3.93 3.89 3klvA1 TYR 336 H 0.35 0.71 -0.00 -0.55 8.29 8.80 3klvA1 TYR 336 HA 0.12 0.03 0.64 -0.75 4.56 4.60 3klvA1 TYR 336 HB2 0.10 0.03 -0.17 -0.04 3.06 2.98 3klvA1 TYR 336 HB3 -0.13 -0.06 0.12 -0.04 2.98 2.87 3klvA1 TYR 336 HD2 0.07 0.03 -0.36 -0.04 7.15 6.85 3klvA1 TYR 336 HE2 0.06 -0.00 -0.01 -0.04 6.85 6.85 3klvA1 GLY 337 H 0.02 0.20 0.00 -0.55 8.43 8.11 3klvA1 GLY 337 HA2 0.11 0.07 0.22 -0.51 4.01 3.90 3klvA1 GLY 337 HA3 0.15 -0.05 0.54 -0.51 4.01 4.14 3klvA1 ASP 338 H -0.01 0.06 0.22 -0.55 8.40 8.13 3klvA1 ASP 338 HA -1.03 0.23 0.60 -0.75 4.63 3.69 3klvA1 ASP 338 HB2 -0.21 0.01 0.07 -0.04 2.71 2.53 3klvA1 ASP 338 HB3 -0.33 -0.06 0.04 -0.04 2.70 2.31 3klvA1 ASP 339 H 0.03 0.24 0.04 -0.55 8.40 8.16 3klvA1 ASP 339 HA 0.08 0.09 0.54 -0.75 4.63 4.59 3klvA1 ASP 339 HB2 -0.04 0.02 0.21 -0.04 2.71 2.86 3klvA1 ASP 339 HB3 -0.03 -0.08 0.07 -0.04 2.70 2.62 3klvA1 ILE 340 H 0.17 0.26 0.30 -0.55 8.25 8.43 3klvA1 ILE 340 HA 0.17 0.21 1.03 -0.75 4.18 4.83 3klvA1 ILE 340 HB 0.12 0.06 -0.20 -0.04 1.89 1.83 3klvA1 ILE 340 HG12 0.07 -0.04 -0.18 -0.04 1.49 1.31 3klvA1 ILE 340 HG13 0.00 -0.10 -0.52 -0.04 1.21 0.54 3klvA1 ILE 340 HG23 0.08 0.03 0.05 -0.04 0.93 1.04 3klvA1 ILE 340 HD13 0.05 0.01 -0.17 -0.04 0.88 0.74 3klvA1 VAL 341 H -0.20 0.78 0.34 -0.55 8.24 8.62 3klvA1 VAL 341 HA -0.16 0.23 0.92 -0.75 4.13 4.36 3klvA1 VAL 341 HB -0.87 -0.07 0.13 -0.04 2.12 1.27 3klvA1 VAL 341 HG13 -0.81 -0.00 -0.17 -0.04 0.97 -0.05 3klvA1 VAL 341 HG23 -0.43 -0.02 -0.17 -0.04 0.95 0.29 3klvA1 VAL 342 H -0.04 0.49 0.31 -0.55 8.24 8.45 3klvA1 VAL 342 HA 0.17 0.31 1.18 -0.75 4.13 5.03 3klvA1 VAL 342 HB 0.02 -0.08 0.07 -0.04 2.12 2.09 3klvA1 VAL 342 HG13 0.38 0.01 -0.10 -0.04 0.97 1.22 3klvA1 VAL 342 HG23 0.05 -0.00 -0.16 -0.04 0.95 0.80 3klvA1 ALA 343 H 0.28 0.78 0.45 -0.55 8.40 9.37 3klvA1 ALA 343 HA 0.11 0.15 0.75 -0.75 4.34 4.60 3klvA1 ALA 343 HB3 0.02 -0.00 0.04 -0.04 1.41 1.42 3klvA1 SER 344 H 0.08 0.55 0.35 -0.55 8.46 8.89 3klvA1 SER 344 HA 0.18 0.13 0.58 -0.75 4.49 4.63 3klvA1 SER 344 HB2 0.45 0.11 0.02 -0.04 3.95 4.49 3klvA1 SER 344 HB3 0.62 -0.00 -0.01 -0.04 3.93 4.49 3klvA1 ASP 345 H 0.20 0.25 0.28 -0.55 8.40 8.59 3klvA1 ASP 345 HA 0.07 0.04 0.94 -0.75 4.63 4.93 3klvA1 ASP 345 HB2 -0.17 0.05 0.13 -0.04 2.71 2.68 3klvA1 ASP 345 HB3 -0.09 0.02 0.17 -0.04 2.70 2.76 3klvA1 TYR 346 H 0.25 0.05 0.13 -0.55 8.29 8.17 3klvA1 TYR 346 HA 0.06 0.14 0.69 -0.75 4.56 4.69 3klvA1 TYR 346 HB2 0.05 -0.01 0.07 -0.04 3.06 3.14 3klvA1 TYR 346 HB3 -0.03 -0.00 0.01 -0.04 2.98 2.91 3klvA1 TYR 346 HD2 0.04 0.06 0.12 -0.04 7.15 7.33 3klvA1 TYR 346 HE2 0.02 0.05 0.06 -0.04 6.85 6.95 3klvA1 ASP 347 H 0.19 0.16 0.07 -0.55 8.40 8.27 3klvA1 ASP 347 HA 0.28 0.14 0.44 -0.75 4.63 4.73 3klvA1 LEU 348 H 0.34 0.44 -0.78 -0.55 8.37 7.82 3klvA1 LEU 348 HA -0.06 -0.01 0.20 -0.75 4.35 3.73 3klvA1 LEU 348 HB2 -0.16 0.01 -0.09 -0.04 1.64 1.35 3klvA1 LEU 348 HB3 -0.39 -0.02 -0.14 -0.04 1.64 1.05 3klvA1 LEU 348 HG 0.29 0.08 -0.08 -0.04 1.64 1.89 3klvA1 LEU 348 HD13 0.06 0.02 -0.13 -0.04 0.93 0.83 3klvA1 LEU 348 HD23 -0.25 -0.00 -0.10 -0.04 0.89 0.50 3klvA1 ASP 349 H 0.08 0.15 0.04 -0.55 8.40 8.11 3klvA1 ASP 349 HA 0.06 0.25 0.85 -0.75 4.63 5.03 3klvA1 ASP 349 HB2 0.12 0.16 0.05 -0.04 2.71 3.00 3klvA1 ASP 349 HB3 -0.02 0.02 0.20 -0.04 2.70 2.86 3klvA1 PHE 350 H -0.12 0.38 -0.04 -0.55 8.34 8.00 3klvA1 PHE 350 HA -0.45 0.09 0.31 -0.75 4.62 3.82 3klvA1 PHE 350 HB2 -1.05 0.06 -0.01 -0.04 3.15 2.11 3klvA1 PHE 350 HB3 -1.59 0.02 -0.04 -0.04 3.06 1.41 3klvA1 PHE 350 HD2 -1.33 0.04 -0.15 -0.04 7.28 5.80 3klvA1 PHE 350 HE2 -0.91 0.03 -0.16 -0.04 7.38 6.30 3klvA1 PHE 350 HZ -0.38 0.04 -0.14 -0.04 7.32 6.81 3klvA1 GLU 351 H 0.04 0.11 -0.33 -0.55 8.60 7.88 3klvA1 GLU 351 HA 0.27 0.12 0.64 -0.75 4.29 4.56 3klvA1 GLU 351 HB2 0.20 0.07 0.13 -0.04 2.09 2.44 3klvA1 GLU 351 HB3 0.08 0.02 0.00 -0.04 1.99 2.06 3klvA1 GLU 351 HG2 0.09 0.08 0.03 -0.04 2.34 2.50 3klvA1 GLU 351 HG3 0.08 0.02 -0.01 -0.04 2.34 2.39 3klvA1 ALA 352 H -0.10 0.21 -0.22 -0.55 8.40 7.73 3klvA1 ALA 352 HA -0.06 0.12 0.56 -0.75 4.34 4.20 3klvA1 ALA 352 HB3 -0.27 0.04 0.09 -0.04 1.41 1.23 3klvA1 LEU 353 H -0.19 0.09 -0.48 -0.55 8.37 7.25 3klvA1 LEU 353 HA 0.00 0.11 0.32 -0.75 4.35 4.02 3klvA1 LEU 353 HB2 -0.21 0.09 0.03 -0.04 1.64 1.51 3klvA1 LEU 353 HB3 0.04 -0.03 -0.07 -0.04 1.64 1.53 3klvA1 LEU 353 HG -0.57 0.12 -0.18 -0.04 1.64 0.97 3klvA1 LEU 353 HD13 -1.11 -0.02 -0.17 -0.04 0.93 -0.41 3klvA1 LEU 353 HD23 -0.42 -0.01 -0.26 -0.04 0.89 0.16 3klvA1 LYS 354 H 0.02 0.24 -0.44 -0.55 8.42 7.69 3klvA1 LYS 354 HA 0.15 -0.01 0.28 -0.75 4.32 3.98 3klvA1 LYS 354 HB2 0.04 0.10 0.11 -0.04 1.87 2.07 3klvA1 LYS 354 HB3 0.06 -0.02 0.02 -0.04 1.79 1.80 3klvA1 LYS 354 HG2 0.15 0.02 0.09 -0.04 1.46 1.67 3klvA1 LYS 354 HG3 0.15 0.06 0.14 -0.04 1.46 1.77 3klvA1 LYS 354 HD2 0.08 0.00 0.09 -0.04 1.69 1.82 3klvA1 LYS 354 HD3 0.06 -0.02 0.07 -0.04 1.68 1.75 3klvA1 LYS 354 HE2 0.19 0.24 0.13 -0.04 2.99 3.51 3klvA1 LYS 354 HE3 0.20 -0.12 0.09 -0.04 2.99 3.12 3klvA1 PRO 355 HA -0.04 0.04 0.42 -0.51 4.44 4.35 3klvA1 PRO 355 HB2 -0.34 0.04 -0.04 -0.04 2.28 1.91 3klvA1 PRO 355 HB3 -0.13 0.01 0.09 -0.04 2.02 1.96 3klvA1 PRO 355 HG2 -0.34 0.16 0.03 -0.04 2.03 1.84 3klvA1 PRO 355 HG3 -0.14 0.02 0.06 -0.04 2.03 1.93 3klvA1 PRO 355 HD2 -0.04 0.11 -0.33 -0.04 3.68 3.38 3klvA1 PRO 355 HD3 -0.03 0.10 0.07 -0.04 3.65 3.75 3klvA1 HIS 356 H -0.18 0.30 -0.29 -0.55 8.41 7.69 3klvA1 HIS 356 HA -0.04 -0.01 0.38 -0.75 4.63 4.21 3klvA1 HIS 356 HB2 -0.20 0.12 0.09 -0.04 3.26 3.23 3klvA1 HIS 356 HB3 -0.25 -0.03 0.07 -0.04 3.20 2.96 3klvA1 HIS 356 HD2 -0.21 -0.01 0.03 -0.04 6.97 6.73 3klvA1 HIS 356 HE1 -0.06 0.05 -0.02 -0.04 7.75 7.67 3klvA1 PHE 357 H 0.23 0.50 -0.15 -0.55 8.34 8.37 3klvA1 PHE 357 HA 0.07 0.05 0.67 -0.75 4.62 4.66 3klvA1 PHE 357 HB2 0.04 0.14 0.10 -0.04 3.15 3.39 3klvA1 PHE 357 HB3 0.08 -0.03 -0.12 -0.04 3.06 2.95 3klvA1 PHE 357 HD2 0.07 0.03 -0.14 -0.04 7.28 7.20 3klvA1 PHE 357 HE2 0.20 -0.05 -0.19 -0.04 7.38 7.30 3klvA1 PHE 357 HZ 0.15 -0.04 -0.19 -0.04 7.32 7.20 3klvA1 LYS 358 H 0.12 0.41 -0.06 -0.55 8.42 8.33 3klvA1 LYS 358 HA 0.05 0.12 0.55 -0.75 4.32 4.29 3klvA1 LYS 358 HB2 0.01 0.17 0.31 -0.04 1.87 2.32 3klvA1 LYS 358 HB3 0.01 -0.08 0.01 -0.04 1.79 1.69 3klvA1 LYS 358 HG2 0.05 0.08 0.01 -0.04 1.46 1.57 3klvA1 LYS 358 HG3 0.01 -0.08 -0.02 -0.04 1.46 1.33 3klvA1 LYS 358 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.59 3klvA1 LYS 358 HD3 0.04 0.10 -0.13 -0.04 1.68 1.64 3klvA1 LYS 358 HE2 0.02 0.00 -0.09 -0.04 2.99 2.88 3klvA1 LYS 358 HE3 0.03 -0.02 -0.06 -0.04 2.99 2.90 3klvA1 SER 359 H 0.05 0.44 -0.16 -0.55 8.46 8.23 3klvA1 SER 359 HA 0.01 0.02 0.39 -0.75 4.49 4.16 3klvA1 SER 359 HB2 0.10 -0.13 0.11 -0.04 3.95 3.98 3klvA1 SER 359 HB3 0.05 0.00 0.10 -0.04 3.93 4.04 3klvA1 LEU 360 H -0.00 0.28 -0.79 -0.55 8.37 7.31 3klvA1 LEU 360 HA -0.16 0.08 0.79 -0.75 4.35 4.30 3klvA1 LEU 360 HB2 -0.24 0.17 0.10 -0.04 1.64 1.62 3klvA1 LEU 360 HB3 -0.39 -0.07 0.12 -0.04 1.64 1.26 3klvA1 LEU 360 HG -0.22 0.04 -0.12 -0.04 1.64 1.31 3klvA1 LEU 360 HD13 -0.49 -0.01 0.01 -0.04 0.93 0.40 3klvA1 LEU 360 HD23 -0.52 -0.02 -0.03 -0.04 0.89 0.28 3klvA1 GLY 361 H -0.02 0.39 -0.17 -0.55 8.43 8.08 3klvA1 GLY 361 HA2 -0.02 0.00 0.34 -0.51 4.01 3.83 3klvA1 GLY 361 HA3 -0.05 0.10 0.71 -0.51 4.01 4.26 3klvA1 GLN 362 H 0.01 0.40 0.02 -0.55 8.47 8.35 3klvA1 GLN 362 HA 0.06 0.17 0.69 -0.75 4.36 4.53 3klvA1 GLN 362 HB2 0.22 0.04 0.00 -0.04 2.15 2.37 3klvA1 GLN 362 HB3 0.39 -0.09 -0.12 -0.04 2.02 2.16 3klvA1 GLN 362 HG2 -0.22 0.10 -0.25 -0.04 2.40 1.99 3klvA1 GLN 362 HG3 -0.34 -0.07 -0.10 -0.04 2.39 1.84 3klvA1 GLN 362 HE21 -0.58 0.14 -0.19 -0.04 6.97 6.30 3klvA1 GLN 362 HE22 -0.23 0.10 -0.44 -0.04 7.69 7.07 3klvA1 THR 363 H 0.16 0.18 0.10 -0.55 8.28 8.17 3klvA1 THR 363 HA 0.06 0.18 0.89 -0.75 4.39 4.77 3klvA1 THR 363 HB 0.06 -0.10 0.18 -0.04 4.32 4.42 3klvA1 THR 363 HG23 0.02 0.01 -0.15 -0.04 1.22 1.06 3klvA1 ILE 364 H -0.03 0.17 0.06 -0.55 8.25 7.90 3klvA1 ILE 364 HA -0.25 0.45 1.01 -0.75 4.18 4.63 3klvA1 ILE 364 HB -0.36 -0.01 -0.03 -0.04 1.89 1.45 3klvA1 ILE 364 HG12 -0.12 0.00 0.03 -0.04 1.49 1.36 3klvA1 ILE 364 HG13 0.03 0.01 -0.07 -0.04 1.21 1.14 3klvA1 ILE 364 HG23 -1.18 -0.01 -0.19 -0.04 0.93 -0.49 3klvA1 ILE 364 HD13 -0.36 -0.02 -0.16 -0.04 0.88 0.31 3klvA1 THR 365 H -0.05 0.60 0.34 -0.55 8.28 8.62 3klvA1 THR 365 HA -0.06 0.10 0.61 -0.75 4.39 4.29 3klvA1 THR 365 HB -0.13 0.03 0.07 -0.04 4.32 4.26 3klvA1 THR 365 HG23 -0.02 -0.01 -0.33 -0.04 1.22 0.81 3klvA1 PRO 366 HA -0.25 0.04 0.45 -0.51 4.44 4.17 3klvA1 PRO 366 HB2 -0.26 0.16 -0.18 -0.04 2.28 1.96 3klvA1 PRO 366 HB3 -0.69 -0.05 -0.04 -0.04 2.02 1.20 3klvA1 PRO 366 HG2 -0.27 0.07 -0.03 -0.04 2.03 1.76 3klvA1 PRO 366 HG3 -0.43 0.05 -0.01 -0.04 2.03 1.59 3klvA1 PRO 366 HD2 -0.34 0.12 0.21 -0.04 3.68 3.63 3klvA1 PRO 366 HD3 -1.18 0.05 0.11 -0.04 3.65 2.59 3klvA1 ALA 367 H -0.02 0.31 0.30 -0.55 8.40 8.44 3klvA1 ALA 367 HA -0.02 0.10 0.60 -0.75 4.34 4.26 3klvA1 ALA 367 HB3 0.03 -0.03 0.12 -0.04 1.41 1.49 3klvA1 ASP 368 H -0.00 0.08 0.08 -0.55 8.40 8.01 3klvA1 ASP 368 HA 0.03 0.02 0.56 -0.75 4.63 4.49 3klvA1 ASP 368 HB2 0.05 -0.02 0.03 -0.04 2.71 2.73 3klvA1 ASP 368 HB3 0.08 0.06 0.13 -0.04 2.70 2.93 3klvA1 LYS 369 H -0.01 0.15 0.20 -0.55 8.42 8.21 3klvA1 LYS 369 HA -0.07 0.18 0.19 -0.75 4.32 3.87 3klvA1 LYS 369 HB2 -0.02 -0.09 0.09 -0.04 1.87 1.82 3klvA1 LYS 369 HB3 -0.04 0.01 0.00 -0.04 1.79 1.72 3klvA1 LYS 369 HG2 -0.04 0.21 -0.08 -0.04 1.46 1.50 3klvA1 LYS 369 HG3 -0.01 -0.03 0.12 -0.04 1.46 1.50 3klvA1 LYS 369 HD2 -0.02 -0.07 0.01 -0.04 1.69 1.57 3klvA1 LYS 369 HD3 -0.04 -0.01 -0.02 -0.04 1.68 1.58 3klvA1 LYS 369 HE2 -0.04 0.16 -0.00 -0.04 2.99 3.08 3klvA1 LYS 369 HE3 -0.01 -0.05 0.03 -0.04 2.99 2.92 3klvA1 SER 370 H -0.00 0.03 -0.04 -0.55 8.46 7.91 3klvA1 SER 370 HA -0.01 0.05 0.20 -0.75 4.49 3.98 3klvA1 SER 370 HB2 0.01 0.02 0.09 -0.04 3.95 4.02 3klvA1 SER 370 HB3 0.01 -0.03 0.10 -0.04 3.93 3.96 3klvA1 ASP 371 H -0.02 0.11 -0.91 -0.55 8.40 7.04 3klvA1 ASP 371 HA 0.01 0.03 0.69 -0.75 4.63 4.60 3klvA1 LYS 372 H 0.00 0.08 0.14 -0.55 8.42 8.08 3klvA1 LYS 372 HA -0.03 0.05 0.40 -0.75 4.32 3.99 3klvA1 GLY 373 H -0.10 0.26 0.35 -0.55 8.43 8.40 3klvA1 GLY 373 HA2 -0.17 -0.01 0.38 -0.51 4.01 3.69 3klvA1 GLY 373 HA3 -0.01 0.05 0.44 -0.51 4.01 3.98 3klvA1 PHE 374 H 0.16 0.04 0.10 -0.55 8.34 8.09 3klvA1 PHE 374 HA 0.05 0.05 0.52 -0.75 4.62 4.48 3klvA1 PHE 374 HB2 0.09 -0.16 0.02 -0.04 3.15 3.05 3klvA1 PHE 374 HB3 0.18 0.10 -0.03 -0.04 3.06 3.27 3klvA1 PHE 374 HD2 0.03 -0.01 -0.12 -0.04 7.28 7.14 3klvA1 PHE 374 HE2 -0.09 0.07 -0.20 -0.04 7.38 7.11 3klvA1 PHE 374 HZ -0.15 -0.00 -0.44 -0.04 7.32 6.69 3klvA1 VAL 375 H 0.10 0.10 0.21 -0.55 8.24 8.10 3klvA1 VAL 375 HA 0.18 0.18 0.88 -0.75 4.13 4.62 3klvA1 VAL 375 HB 0.13 -0.00 0.17 -0.04 2.12 2.38 3klvA1 VAL 375 HG13 0.08 0.05 -0.11 -0.04 0.97 0.94 3klvA1 VAL 375 HG23 -0.01 -0.01 -0.03 -0.04 0.95 0.85 3klvA1 LEU 376 H 0.16 0.13 0.17 -0.55 8.37 8.28 3klvA1 LEU 376 HA 0.10 0.20 0.88 -0.75 4.35 4.78 3klvA1 LEU 376 HB2 0.13 -0.01 0.07 -0.04 1.64 1.80 3klvA1 LEU 376 HB3 0.10 0.00 0.11 -0.04 1.64 1.82 3klvA1 LEU 376 HG 0.29 -0.05 -0.16 -0.04 1.64 1.69 3klvA1 LEU 376 HD13 0.18 0.02 -0.01 -0.04 0.93 1.07 3klvA1 LEU 376 HD23 0.52 0.07 -0.08 -0.04 0.89 1.36 3klvA1 GLY 377 H -0.08 0.18 0.14 -0.55 8.43 8.13 3klvA1 GLY 377 HA2 -0.03 0.14 0.41 -0.51 4.01 4.02 3klvA1 GLY 377 HA3 0.02 0.07 0.44 -0.51 4.01 4.02 3klvA1 HIS 378 H 0.15 0.10 -0.57 -0.55 8.41 7.54 3klvA1 HIS 378 HA -0.07 -0.04 0.39 -0.75 4.63 4.16 3klvA1 HIS 378 HB2 -0.22 0.09 0.13 -0.04 3.26 3.22 3klvA1 HIS 378 HB3 -0.12 0.03 -0.02 -0.04 3.20 3.05 3klvA1 HIS 378 HD2 -0.02 0.13 -0.09 -0.04 6.97 6.95 3klvA1 HIS 378 HE1 0.02 -0.03 0.02 -0.04 7.75 7.72 3klvA1 SER 379 H -0.08 0.03 0.18 -0.55 8.46 8.05 3klvA1 SER 379 HA -0.06 0.35 0.83 -0.75 4.49 4.85 3klvA1 SER 379 HB2 -0.01 0.04 0.16 -0.04 3.95 4.10 3klvA1 SER 379 HB3 -0.03 0.15 0.09 -0.04 3.93 4.10 3klvA1 ILE 380 H -0.06 0.28 0.06 -0.55 8.25 7.99 3klvA1 ILE 380 HA -0.19 0.06 0.25 -0.75 4.18 3.54 3klvA1 ILE 380 HB -0.22 0.07 -0.07 -0.04 1.89 1.63 3klvA1 ILE 380 HG12 -0.99 -0.01 -0.07 -0.04 1.49 0.38 3klvA1 ILE 380 HG13 -0.83 -0.03 0.01 -0.04 1.21 0.32 3klvA1 ILE 380 HG23 -0.15 0.05 -0.04 -0.04 0.93 0.74 3klvA1 ILE 380 HD13 -1.06 0.01 -0.07 -0.04 0.88 -0.29 3klvA1 THR 381 H 0.05 0.08 -0.31 -0.55 8.28 7.55 3klvA1 THR 381 HA 0.27 0.24 0.61 -0.75 4.39 4.75 3klvA1 THR 381 HB 0.16 0.01 0.22 -0.04 4.32 4.67 3klvA1 THR 381 HG23 0.26 0.04 0.02 -0.04 1.22 1.51 3klvA1 ASP 382 H 0.07 0.20 -0.71 -0.55 8.40 7.42 3klvA1 ASP 382 HA 0.12 0.17 0.90 -0.75 4.63 5.06 3klvA1 ASP 382 HB2 0.09 0.14 0.03 -0.04 2.71 2.92 3klvA1 ASP 382 HB3 0.08 -0.07 0.08 -0.04 2.70 2.76 3klvA1 VAL 383 H 0.11 0.21 0.01 -0.55 8.24 8.02 3klvA1 VAL 383 HA 0.13 0.08 0.56 -0.75 4.13 4.15 3klvA1 VAL 383 HB 0.04 0.03 0.04 -0.04 2.12 2.20 3klvA1 VAL 383 HG13 -0.03 -0.00 -0.18 -0.04 0.97 0.72 3klvA1 VAL 383 HG23 -0.04 0.05 -0.12 -0.04 0.95 0.80 3klvA1 THR 384 H 0.11 0.13 0.18 -0.55 8.28 8.15 3klvA1 THR 384 HA 0.07 0.36 0.85 -0.75 4.39 4.92 3klvA1 THR 384 HB 0.03 -0.02 0.07 -0.04 4.32 4.36 3klvA1 THR 384 HG23 -0.04 -0.03 -0.25 -0.04 1.22 0.86 3klvA1 PHE 385 H 0.28 0.71 0.11 -0.55 8.34 8.89 3klvA1 PHE 385 HA 0.09 0.06 0.56 -0.75 4.62 4.57 3klvA1 PHE 385 HB2 0.12 0.09 -0.25 -0.04 3.15 3.07 3klvA1 PHE 385 HB3 0.25 0.04 -0.05 -0.04 3.06 3.25 3klvA1 PHE 385 HD2 0.13 0.03 -0.21 -0.04 7.28 7.19 3klvA1 PHE 385 HE2 0.14 0.05 -0.39 -0.04 7.38 7.14 3klvA1 PHE 385 HZ 0.13 -0.04 -0.57 -0.04 7.32 6.79 3klvA1 LEU 386 H -0.33 0.16 0.05 -0.55 8.37 7.70 3klvA1 LEU 386 HA -0.29 0.03 0.29 -0.75 4.35 3.62 3klvA1 LEU 386 HB2 -0.12 0.21 0.19 -0.04 1.64 1.88 3klvA1 LEU 386 HB3 -0.30 0.01 0.14 -0.04 1.64 1.45 3klvA1 LEU 386 HG -1.14 -0.07 -0.51 -0.04 1.64 -0.13 3klvA1 LEU 386 HD13 0.08 0.01 -0.12 -0.04 0.93 0.86 3klvA1 LEU 386 HD23 -0.65 -0.01 -0.04 -0.04 0.89 0.15 3klvA1 LYS 387 H -0.08 0.04 -0.22 -0.55 8.42 7.61 3klvA1 LYS 387 HA -0.10 -0.01 0.21 -0.75 4.32 3.66 3klvA1 LYS 387 HB2 -0.14 0.31 -0.18 -0.04 1.87 1.82 3klvA1 LYS 387 HB3 -0.11 -0.06 0.16 -0.04 1.79 1.75 3klvA1 LYS 387 HG2 -0.09 -0.10 -0.18 -0.04 1.46 1.05 3klvA1 LYS 387 HG3 -0.10 0.04 -0.13 -0.04 1.46 1.23 3klvA1 LYS 387 HD2 -0.06 -0.02 0.01 -0.04 1.69 1.58 3klvA1 LYS 387 HD3 -0.04 -0.01 -0.00 -0.04 1.68 1.59 3klvA1 LYS 387 HE2 -0.04 0.02 -0.03 -0.04 2.99 2.90 3klvA1 LYS 387 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 3klvA1 ARG 388 H -0.03 0.15 -0.64 -0.55 8.46 7.39 3klvA1 ARG 388 HA -0.17 0.22 0.71 -0.75 4.34 4.36 3klvA1 ARG 388 HB2 -0.16 0.07 -0.08 -0.04 1.90 1.69 3klvA1 ARG 388 HB3 -0.36 -0.09 -0.16 -0.04 1.80 1.15 3klvA1 ARG 388 HG2 -0.33 -0.02 -0.27 -0.04 1.67 1.01 3klvA1 ARG 388 HG3 -0.25 0.11 -0.56 -0.04 1.67 0.93 3klvA1 ARG 388 HD2 -0.51 0.05 -0.03 -0.04 3.22 2.68 3klvA1 ARG 388 HD3 -1.15 -0.07 -0.07 -0.04 3.22 1.89 3klvA1 HIS 389 H -0.03 0.95 0.33 -0.55 8.41 9.12 3klvA1 HIS 389 HA 0.18 0.27 0.87 -0.75 4.63 5.20 3klvA1 HIS 389 HB2 -0.38 -0.04 0.05 -0.04 3.26 2.85 3klvA1 HIS 389 HB3 -0.00 0.06 -0.02 -0.04 3.20 3.19 3klvA1 HIS 389 HD2 0.12 0.17 -0.26 -0.04 6.97 6.96 3klvA1 HIS 389 HE1 0.01 -0.14 -0.08 -0.04 7.75 7.50 3klvA1 PHE 390 H 0.55 0.30 0.10 -0.55 8.34 8.74 3klvA1 PHE 390 HA 0.50 0.16 0.80 -0.75 4.62 5.32 3klvA1 PHE 390 HB2 0.08 0.11 0.06 -0.04 3.15 3.36 3klvA1 PHE 390 HB3 0.04 -0.04 -0.08 -0.04 3.06 2.94 3klvA1 PHE 390 HD2 -0.28 0.07 -0.06 -0.04 7.28 6.97 3klvA1 PHE 390 HE2 -0.64 -0.05 -0.17 -0.04 7.38 6.48 3klvA1 PHE 390 HZ -1.05 -0.04 -0.18 -0.04 7.32 6.02 3klvA1 HIS 391 H 0.44 0.56 0.20 -0.55 8.41 9.06 3klvA1 HIS 391 HA 0.19 0.17 0.90 -0.75 4.63 5.14 3klvA1 HIS 391 HB2 0.10 0.09 0.01 -0.04 3.26 3.43 3klvA1 HIS 391 HB3 0.01 0.04 -0.07 -0.04 3.20 3.13 3klvA1 HIS 391 HD2 0.18 0.20 -0.42 -0.04 6.97 6.88 3klvA1 HIS 391 HE1 -0.04 -0.04 -0.05 -0.04 7.75 7.58 3klvA1 MET 392 H -0.05 0.16 0.09 -0.55 8.47 8.13 3klvA1 MET 392 HA -0.11 0.17 0.51 -0.75 4.52 4.33 3klvA1 MET 392 HB2 -0.16 0.01 -0.04 -0.04 2.15 1.92 3klvA1 MET 392 HB3 -0.24 -0.04 0.06 -0.04 2.03 1.77 3klvA1 MET 392 HG2 -0.02 -0.01 -0.12 -0.04 2.63 2.44 3klvA1 MET 392 HG3 -0.09 -0.02 -0.46 -0.04 2.56 1.95 3klvA1 MET 392 HE3 -0.53 -0.04 -0.09 -0.04 2.10 1.40 3klvA1 ASP 393 H 0.11 0.93 0.14 -0.55 8.40 9.03 3klvA1 ASP 393 HA -0.02 0.09 0.61 -0.75 4.63 4.55 3klvA1 ASP 393 HB2 0.25 0.15 0.07 -0.04 2.71 3.14 3klvA1 ASP 393 HB3 0.43 -0.06 0.24 -0.04 2.70 3.27 3klvA1 TYR 394 H -0.05 0.23 0.19 -0.55 8.29 8.11 3klvA1 TYR 394 HA 0.02 0.14 0.33 -0.75 4.56 4.30 3klvA1 TYR 394 HB2 0.03 -0.03 0.10 -0.04 3.06 3.11 3klvA1 TYR 394 HB3 0.01 0.03 0.10 -0.04 2.98 3.08 3klvA1 TYR 394 HD2 0.00 -0.01 -0.03 -0.04 7.15 7.07 3klvA1 TYR 394 HE2 -0.02 -0.01 -0.01 -0.04 6.85 6.77 3klvA1 GLY 395 H 0.22 -0.05 -0.38 -0.55 8.43 7.68 3klvA1 GLY 395 HA2 0.15 0.17 0.61 -0.51 4.01 4.43 3klvA1 GLY 395 HA3 0.28 -0.01 0.24 -0.51 4.01 4.01 3klvA1 THR 396 H 0.22 -0.06 -0.07 -0.55 8.28 7.82 3klvA1 THR 396 HA -0.06 0.29 0.91 -0.75 4.39 4.77 3klvA1 THR 396 HB -0.35 0.05 0.05 -0.04 4.32 4.04 3klvA1 THR 396 HG23 0.24 0.00 -0.12 -0.04 1.22 1.30 3klvA1 GLY 397 H 0.03 0.60 0.17 -0.55 8.43 8.68 3klvA1 GLY 397 HA2 -0.03 0.03 0.24 -0.51 4.01 3.74 3klvA1 GLY 397 HA3 -0.17 0.13 0.61 -0.51 4.01 4.06 3klvA1 PHE 398 H -0.00 -0.06 -0.17 -0.55 8.34 7.55 3klvA1 PHE 398 HA 0.09 0.16 0.66 -0.75 4.62 4.77 3klvA1 PHE 398 HB2 0.26 -0.06 0.01 -0.04 3.15 3.31 3klvA1 PHE 398 HB3 0.17 0.08 0.05 -0.04 3.06 3.32 3klvA1 PHE 398 HD2 -0.09 -0.02 -0.05 -0.04 7.28 7.08 3klvA1 PHE 398 HE2 -0.06 -0.01 -0.02 -0.04 7.38 7.25 3klvA1 PHE 398 HZ -0.03 -0.06 0.01 -0.04 7.32 7.19 3klvA1 TYR 399 H 0.48 0.10 0.12 -0.55 8.29 8.44 3klvA1 TYR 399 HA 0.31 0.30 0.60 -0.75 4.56 5.02 3klvA1 TYR 399 HB2 0.35 -0.05 -0.20 -0.04 3.06 3.12 3klvA1 TYR 399 HB3 0.46 -0.01 -0.19 -0.04 2.98 3.20 3klvA1 TYR 399 HD2 0.28 0.00 -0.18 -0.04 7.15 7.21 3klvA1 TYR 399 HE2 0.14 0.02 -0.19 -0.04 6.85 6.78 3klvA1 LYS 400 H 0.42 0.60 0.33 -0.55 8.42 9.21 3klvA1 LYS 400 HA 0.17 0.20 0.81 -0.75 4.32 4.74 3klvA1 LYS 400 HB2 -0.62 0.05 -0.05 -0.04 1.87 1.20 3klvA1 LYS 400 HB3 -0.09 0.00 -0.16 -0.04 1.79 1.49 3klvA1 LYS 400 HG2 0.11 0.06 -0.15 -0.04 1.46 1.44 3klvA1 LYS 400 HG3 0.03 -0.06 -0.12 -0.04 1.46 1.27 3klvA1 LYS 400 HD2 -0.09 0.04 -0.05 -0.04 1.69 1.56 3klvA1 LYS 400 HD3 -0.16 -0.10 -0.07 -0.04 1.68 1.31 3klvA1 LYS 400 HE2 0.01 -0.05 -0.32 -0.04 2.99 2.58 3klvA1 LYS 400 HE3 0.08 0.06 -0.10 -0.04 2.99 2.99 3klvA1 PRO 401 HA -0.56 0.29 0.55 -0.51 4.44 4.21 3klvA1 PRO 401 HB2 -0.83 0.02 -0.02 -0.04 2.28 1.41 3klvA1 PRO 401 HB3 -2.29 -0.00 -0.00 -0.04 2.02 -0.32 3klvA1 PRO 401 HG2 -0.78 0.05 0.11 -0.04 2.03 1.36 3klvA1 PRO 401 HG3 -0.69 -0.10 -0.28 -0.04 2.03 0.91 3klvA1 PRO 401 HD2 -0.82 0.12 0.18 -0.04 3.68 3.12 3klvA1 PRO 401 HD3 -0.33 0.18 0.07 -0.04 3.65 3.53 3klvA1 VAL 402 H -0.10 0.56 0.33 -0.55 8.24 8.48 3klvA1 VAL 402 HA -0.09 0.19 0.88 -0.75 4.13 4.36 3klvA1 VAL 402 HB -0.36 -0.11 0.05 -0.04 2.12 1.66 3klvA1 VAL 402 HG13 -0.01 0.01 -0.18 -0.04 0.97 0.74 3klvA1 VAL 402 HG23 -0.00 0.09 -0.17 -0.04 0.95 0.82 3klvA1 MET 403 H -0.06 0.22 0.10 -0.55 8.47 8.19 3klvA1 MET 403 HA -0.05 0.22 0.93 -0.75 4.52 4.87 3klvA1 MET 403 HB2 -0.07 -0.03 0.03 -0.04 2.15 2.04 3klvA1 MET 403 HB3 -0.08 -0.04 0.09 -0.04 2.03 1.95 3klvA1 MET 403 HG2 -0.14 0.33 -0.00 -0.04 2.63 2.77 3klvA1 MET 403 HG3 -0.14 -0.01 -0.10 -0.04 2.56 2.26 3klvA1 MET 403 HE3 -0.11 -0.01 -0.04 -0.04 2.10 1.89 3klvA1 ALA 404 H 0.03 0.17 0.14 -0.55 8.40 8.19 3klvA1 ALA 404 HA 0.06 0.13 0.50 -0.75 4.34 4.28 3klvA1 ALA 404 HB3 0.09 0.00 0.11 -0.04 1.41 1.57 3klvA1 SER 405 H -0.00 0.21 0.19 -0.55 8.46 8.31 3klvA1 SER 405 HA -0.09 0.12 0.38 -0.75 4.49 4.14 3klvA1 SER 405 HB2 -0.03 0.01 0.06 -0.04 3.95 3.95 3klvA1 SER 405 HB3 -0.08 0.06 0.05 -0.04 3.93 3.92 3klvA1 LYS 406 H -0.01 0.07 -0.18 -0.55 8.42 7.74 3klvA1 LYS 406 HA -0.04 0.15 0.43 -0.75 4.32 4.11 3klvA1 LYS 406 HB2 0.07 -0.05 0.02 -0.04 1.87 1.87 3klvA1 LYS 406 HB3 0.17 0.04 -0.03 -0.04 1.79 1.94 3klvA1 LYS 406 HG2 0.04 -0.07 0.04 -0.04 1.46 1.42 3klvA1 LYS 406 HG3 0.07 0.05 0.01 -0.04 1.46 1.56 3klvA1 LYS 406 HD2 0.09 0.03 0.01 -0.04 1.69 1.77 3klvA1 LYS 406 HD3 0.02 -0.00 -0.05 -0.04 1.68 1.61 3klvA1 LYS 406 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.92 3klvA1 LYS 406 HE3 0.04 0.02 -0.00 -0.04 2.99 3.01 3klvA1 THR 407 H -0.07 0.07 -0.32 -0.55 8.28 7.41 3klvA1 THR 407 HA -0.39 0.06 0.40 -0.75 4.39 3.71 3klvA1 THR 407 HB -0.10 0.19 0.12 -0.04 4.32 4.48 3klvA1 THR 407 HG23 -0.15 0.02 -0.13 -0.04 1.22 0.92 3klvA1 LEU 408 H -0.15 0.49 -0.10 -0.55 8.37 8.06 3klvA1 LEU 408 HA -0.18 0.02 0.34 -0.75 4.35 3.76 3klvA1 LEU 408 HB2 -0.18 0.02 0.08 -0.04 1.64 1.51 3klvA1 LEU 408 HB3 -0.23 0.01 -0.08 -0.04 1.64 1.30 3klvA1 LEU 408 HG -0.11 0.02 -0.10 -0.04 1.64 1.41 3klvA1 LEU 408 HD13 -0.06 -0.00 -0.13 -0.04 0.93 0.70 3klvA1 LEU 408 HD23 -0.10 -0.00 -0.09 -0.04 0.89 0.66 3klvA1 GLU 409 H -0.30 0.68 -0.23 -0.55 8.60 8.21 3klvA1 GLU 409 HA -0.68 0.03 0.35 -0.75 4.29 3.23 3klvA1 GLU 409 HB2 -0.26 0.08 0.12 -0.04 2.09 1.99 3klvA1 GLU 409 HB3 -0.38 -0.03 -0.08 -0.04 1.99 1.46 3klvA1 GLU 409 HG2 -1.53 -0.01 0.00 -0.04 2.34 0.76 3klvA1 GLU 409 HG3 -0.45 0.16 0.05 -0.04 2.34 2.05 3klvA1 ALA 410 H -0.32 0.43 -0.34 -0.55 8.40 7.63 3klvA1 ALA 410 HA -0.04 -0.01 0.33 -0.75 4.34 3.86 3klvA1 ALA 410 HB3 -0.83 0.04 0.03 -0.04 1.41 0.60 3klvA1 ILE 411 H -0.21 0.57 -0.06 -0.55 8.25 7.99 3klvA1 ILE 411 HA -0.05 -0.03 0.34 -0.75 4.18 3.69 3klvA1 ILE 411 HB -0.15 0.12 0.11 -0.04 1.89 1.93 3klvA1 ILE 411 HG12 -0.10 -0.05 0.00 -0.04 1.49 1.30 3klvA1 ILE 411 HG13 -0.17 0.08 0.01 -0.04 1.21 1.09 3klvA1 ILE 411 HG23 -0.08 -0.02 -0.10 -0.04 0.93 0.69 3klvA1 ILE 411 HD13 -0.12 -0.03 -0.10 -0.04 0.88 0.60 3klvA1 LEU 412 H -0.13 0.48 -0.44 -0.55 8.37 7.73 3klvA1 LEU 412 HA -0.06 0.06 0.51 -0.75 4.35 4.11 3klvA1 LEU 412 HB2 -0.15 0.13 0.06 -0.04 1.64 1.64 3klvA1 LEU 412 HB3 0.18 -0.09 0.05 -0.04 1.64 1.74 3klvA1 LEU 412 HG -0.28 0.01 -0.09 -0.04 1.64 1.24 3klvA1 LEU 412 HD13 -0.61 0.01 -0.15 -0.04 0.93 0.14 3klvA1 LEU 412 HD23 -0.43 -0.02 -0.05 -0.04 0.89 0.35 3klvA1 SER 413 H 0.03 0.51 -0.32 -0.55 8.46 8.13 3klvA1 SER 413 HA 0.02 -0.09 0.62 -0.75 4.49 4.30 3klvA1 SER 413 HB2 0.03 0.12 0.07 -0.04 3.95 4.13 3klvA1 SER 413 HB3 -0.17 -0.11 0.10 -0.04 3.93 3.71 3klvA1 PHE 414 H 0.12 0.40 -0.19 -0.55 8.34 8.11 3klvA1 PHE 414 HA 0.02 0.23 0.80 -0.75 4.62 4.91 3klvA1 PHE 414 HB2 0.01 0.02 -0.08 -0.04 3.15 3.05 3klvA1 PHE 414 HB3 0.00 -0.08 -0.17 -0.04 3.06 2.76 3klvA1 PHE 414 HD2 0.01 0.02 -0.32 -0.04 7.28 6.95 3klvA1 PHE 414 HE2 0.02 0.02 -0.16 -0.04 7.38 7.22 3klvA1 PHE 414 HZ 0.05 0.10 0.04 -0.04 7.32 7.47 3klvA1 ALA 415 H 0.13 0.76 0.31 -0.55 8.40 9.06 3klvA1 ALA 415 HA 0.05 0.13 0.63 -0.75 4.34 4.39 3klvA1 ALA 415 HB3 0.01 0.02 -0.14 -0.04 1.41 1.26 3klvA1 ARG 416 H 0.01 0.15 0.08 -0.55 8.46 8.15 3klvA1 ARG 416 HA 0.03 0.36 0.79 -0.75 4.34 4.76 3klvA1 ARG 416 HB2 0.00 -0.06 0.11 -0.04 1.90 1.91 3klvA1 ARG 416 HB3 0.00 0.09 -0.05 -0.04 1.80 1.80 3klvA1 ARG 416 HG2 0.01 0.11 -0.06 -0.04 1.67 1.68 3klvA1 ARG 416 HG3 0.01 -0.07 -0.20 -0.04 1.67 1.37 3klvA1 ARG 416 HD2 -0.01 0.00 -0.02 -0.04 3.22 3.16 3klvA1 ARG 416 HD3 -0.01 0.00 -0.01 -0.04 3.22 3.16 3klvA1 ARG 417 H 0.03 0.31 0.22 -0.55 8.46 8.46 3klvA1 ARG 417 HA 0.03 -0.07 0.31 -0.75 4.34 3.86 3klvA1 GLY 418 H 0.04 0.03 0.20 -0.55 8.43 8.15 3klvA1 GLY 418 HA2 0.05 -0.02 0.37 -0.51 4.01 3.90 3klvA1 GLY 418 HA3 0.03 0.17 0.51 -0.51 4.01 4.20 3klvA1 THR 419 H 0.00 0.12 0.09 -0.55 8.28 7.94 3klvA1 THR 419 HA -0.01 0.19 0.92 -0.75 4.39 4.73 3klvA1 THR 419 HB -0.03 -0.08 0.16 -0.04 4.32 4.33 3klvA1 THR 419 HG23 -0.01 0.07 -0.23 -0.04 1.22 1.01 3klvA1 ILE 420 H -0.04 0.05 0.10 -0.55 8.25 7.81 3klvA1 ILE 420 HA -0.17 0.12 0.31 -0.75 4.18 3.69 3klvA1 ILE 420 HB -0.38 0.01 0.05 -0.04 1.89 1.54 3klvA1 ILE 420 HG12 -0.02 0.07 -0.04 -0.04 1.49 1.46 3klvA1 ILE 420 HG13 -0.00 -0.21 0.09 -0.04 1.21 1.05 3klvA1 ILE 420 HG23 -0.45 0.03 -0.04 -0.04 0.93 0.43 3klvA1 ILE 420 HD13 0.15 0.03 0.00 -0.04 0.88 1.02 3klvA1 GLN 421 H -0.11 0.07 -0.27 -0.55 8.47 7.62 3klvA1 GLN 421 HA -0.23 0.10 0.41 -0.75 4.36 3.88 3klvA1 GLN 421 HB2 0.17 0.04 0.09 -0.04 2.15 2.41 3klvA1 GLN 421 HB3 0.03 -0.03 0.08 -0.04 2.02 2.06 3klvA1 GLN 421 HG2 0.08 0.04 -0.00 -0.04 2.40 2.47 3klvA1 GLN 421 HG3 0.01 0.03 -0.25 -0.04 2.39 2.15 3klvA1 GLN 421 HE21 0.04 0.23 0.14 -0.04 6.97 7.34 3klvA1 GLN 421 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.62 3klvA1 GLU 422 H -0.05 0.09 -0.10 -0.55 8.60 7.99 3klvA1 GLU 422 HA -0.04 0.05 0.40 -0.75 4.29 3.95 3klvA1 GLU 422 HB2 -0.02 -0.01 0.14 -0.04 2.09 2.15 3klvA1 GLU 422 HB3 -0.04 0.08 0.16 -0.04 1.99 2.15 3klvA1 GLU 422 HG2 -0.03 0.02 -0.14 -0.04 2.34 2.14 3klvA1 GLU 422 HG3 -0.03 -0.02 0.04 -0.04 2.34 2.30 3klvA1 LYS 423 H -0.09 0.63 -0.16 -0.55 8.42 8.24 3klvA1 LYS 423 HA -0.06 0.01 0.31 -0.75 4.32 3.83 3klvA1 LYS 423 HB2 -0.07 -0.03 0.07 -0.04 1.87 1.81 3klvA1 LYS 423 HB3 -0.12 0.04 0.10 -0.04 1.79 1.76 3klvA1 LYS 423 HG2 -0.10 0.02 -0.20 -0.04 1.46 1.13 3klvA1 LYS 423 HG3 -0.07 -0.06 0.04 -0.04 1.46 1.33 3klvA1 LYS 423 HD2 -0.04 -0.11 0.04 -0.04 1.69 1.54 3klvA1 LYS 423 HD3 -0.05 0.01 0.04 -0.04 1.68 1.64 3klvA1 LYS 423 HE2 -0.06 0.11 0.02 -0.04 2.99 3.03 3klvA1 LYS 423 HE3 -0.04 -0.13 0.03 -0.04 2.99 2.80 3klvA1 LEU 424 H -0.19 0.54 -0.14 -0.55 8.37 8.04 3klvA1 LEU 424 HA -0.05 0.01 0.45 -0.75 4.35 4.00 3klvA1 LEU 424 HB2 -0.21 0.16 0.23 -0.04 1.64 1.78 3klvA1 LEU 424 HB3 -0.12 -0.03 -0.01 -0.04 1.64 1.44 3klvA1 LEU 424 HG -0.53 0.10 0.10 -0.04 1.64 1.27 3klvA1 LEU 424 HD13 -0.54 -0.03 -0.07 -0.04 0.93 0.24 3klvA1 LEU 424 HD23 -0.70 -0.01 0.00 -0.04 0.89 0.14 3klvA1 ILE 425 H -0.09 0.47 0.01 -0.55 8.25 8.10 3klvA1 ILE 425 HA -0.09 -0.01 0.43 -0.75 4.18 3.75 3klvA1 ILE 425 HB -0.04 0.11 0.11 -0.04 1.89 2.03 3klvA1 ILE 425 HG12 -0.06 0.02 0.12 -0.04 1.49 1.53 3klvA1 ILE 425 HG13 -0.06 0.22 0.19 -0.04 1.21 1.52 3klvA1 ILE 425 HG23 -0.04 -0.02 0.01 -0.04 0.93 0.85 3klvA1 ILE 425 HD13 -0.02 -0.04 0.00 -0.04 0.88 0.79 3klvA1 SER 426 H -0.05 0.40 -0.47 -0.55 8.46 7.80 3klvA1 SER 426 HA -0.03 0.00 0.51 -0.75 4.49 4.23 3klvA1 SER 426 HB2 -0.04 0.04 0.09 -0.04 3.95 4.00 3klvA1 SER 426 HB3 -0.04 0.21 0.22 -0.04 3.93 4.27 3klvA1 VAL 427 H -0.01 0.75 0.18 -0.55 8.24 8.61 3klvA1 VAL 427 HA -0.01 0.01 0.46 -0.75 4.13 3.83 3klvA1 VAL 427 HB 0.02 0.07 0.14 -0.04 2.12 2.30 3klvA1 VAL 427 HG13 -0.08 -0.02 -0.13 -0.04 0.97 0.69 3klvA1 VAL 427 HG23 -0.08 0.03 -0.02 -0.04 0.95 0.84 3klvA1 ALA 428 H 0.11 0.93 -0.03 -0.55 8.40 8.86 3klvA1 ALA 428 HA 0.29 -0.04 0.43 -0.75 4.34 4.27 3klvA1 ALA 428 HB3 -0.14 0.05 0.05 -0.04 1.41 1.32 3klvA1 GLY 429 H 0.01 0.43 -0.35 -0.55 8.43 7.97 3klvA1 GLY 429 HA2 -0.04 -0.04 0.36 -0.51 4.01 3.78 3klvA1 GLY 429 HA3 -0.02 0.11 0.30 -0.51 4.01 3.88 3klvA1 LEU 430 H 0.01 0.36 -0.44 -0.55 8.37 7.76 3klvA1 LEU 430 HA 0.00 0.11 0.73 -0.75 4.35 4.44 3klvA1 LEU 430 HB2 -0.03 0.11 0.14 -0.04 1.64 1.83 3klvA1 LEU 430 HB3 -0.05 -0.07 0.03 -0.04 1.64 1.51 3klvA1 LEU 430 HG -0.04 0.05 -0.02 -0.04 1.64 1.59 3klvA1 LEU 430 HD13 -0.07 -0.02 -0.01 -0.04 0.93 0.78 3klvA1 LEU 430 HD23 -0.10 -0.01 -0.03 -0.04 0.89 0.72 3klvA1 ALA 431 H 0.10 0.58 0.13 -0.55 8.40 8.66 3klvA1 ALA 431 HA 0.06 0.00 0.36 -0.75 4.34 4.01 3klvA1 ALA 431 HB3 0.21 -0.00 0.04 -0.04 1.41 1.62 3klvA1 VAL 432 H 0.03 0.57 -0.28 -0.55 8.24 8.01 3klvA1 VAL 432 HA 0.05 -0.05 0.19 -0.75 4.13 3.57 3klvA1 VAL 432 HB -0.24 0.02 -0.01 -0.04 2.12 1.84 3klvA1 VAL 432 HG13 -0.67 0.06 -0.15 -0.04 0.97 0.17 3klvA1 VAL 432 HG23 -0.55 -0.03 -0.18 -0.04 0.95 0.15 3klvA1 HIS 433 H -0.20 0.36 -0.51 -0.55 8.41 7.52 3klvA1 HIS 433 HA -0.19 0.05 0.45 -0.75 4.63 4.18 3klvA1 HIS 433 HB2 -0.18 0.17 0.05 -0.04 3.26 3.26 3klvA1 HIS 433 HB3 -0.22 -0.08 -0.10 -0.04 3.20 2.76 3klvA1 HIS 433 HD2 -1.23 -0.06 -0.07 -0.04 6.97 5.57 3klvA1 HIS 433 HE1 -0.21 -0.04 0.08 -0.04 7.75 7.54 3klvA1 SER 434 H 0.09 0.65 -0.21 -0.55 8.46 8.43 3klvA1 SER 434 HA 0.07 0.07 0.58 -0.75 4.49 4.45 3klvA1 SER 434 HB2 0.11 0.15 0.08 -0.04 3.95 4.24 3klvA1 SER 434 HB3 0.06 -0.14 0.05 -0.04 3.93 3.86 3klvA1 GLY 435 H 0.16 0.30 -0.31 -0.55 8.43 8.03 3klvA1 GLY 435 HA2 0.06 0.10 0.29 -0.51 4.01 3.95 3klvA1 GLY 435 HA3 0.02 0.16 0.82 -0.51 4.01 4.50 3klvA1 PRO 436 HA -0.66 0.05 0.39 -0.51 4.44 3.72 3klvA1 PRO 436 HB2 -0.26 0.02 0.09 -0.04 2.28 2.10 3klvA1 PRO 436 HB3 -0.51 0.03 0.08 -0.04 2.02 1.58 3klvA1 PRO 436 HG2 -0.35 0.09 0.09 -0.04 2.03 1.82 3klvA1 PRO 436 HG3 -1.20 0.06 0.08 -0.04 2.03 0.93 3klvA1 PRO 436 HD2 -0.18 0.13 0.21 -0.04 3.68 3.79 3klvA1 PRO 436 HD3 -0.28 0.18 0.19 -0.04 3.65 3.70 3klvA1 ASP 437 H -0.08 0.16 -0.11 -0.55 8.40 7.82 3klvA1 ASP 437 HA -0.00 0.08 0.32 -0.75 4.63 4.28 3klvA1 ASP 437 HB2 -0.01 0.01 0.09 -0.04 2.71 2.75 3klvA1 ASP 437 HB3 0.01 0.06 -0.05 -0.04 2.70 2.68 3klvA1 GLU 438 H 0.04 0.14 -0.26 -0.55 8.60 7.97 3klvA1 GLU 438 HA 0.05 0.05 0.42 -0.75 4.29 4.05 3klvA1 GLU 438 HB2 0.04 0.05 0.01 -0.04 2.09 2.15 3klvA1 GLU 438 HB3 0.08 0.07 -0.13 -0.04 1.99 1.96 3klvA1 GLU 438 HG2 0.02 0.03 -0.00 -0.04 2.34 2.34 3klvA1 GLU 438 HG3 0.01 -0.02 -0.08 -0.04 2.34 2.21 3klvA1 TYR 439 H 0.20 0.61 -0.24 -0.55 8.29 8.31 3klvA1 TYR 439 HA 0.18 -0.01 0.28 -0.75 4.56 4.26 3klvA1 TYR 439 HB2 0.18 0.11 -0.02 -0.04 3.06 3.29 3klvA1 TYR 439 HB3 0.10 0.06 0.10 -0.04 2.98 3.20 3klvA1 TYR 439 HD2 0.15 0.00 -0.34 -0.04 7.15 6.91 3klvA1 TYR 439 HE2 -0.03 0.04 -0.05 -0.04 6.85 6.77 3klvA1 ARG 440 H 0.20 0.56 -0.18 -0.55 8.46 8.48 3klvA1 ARG 440 HA 0.18 -0.02 0.38 -0.75 4.34 4.12 3klvA1 ARG 440 HB2 0.11 -0.03 0.10 -0.04 1.90 2.04 3klvA1 ARG 440 HB3 0.08 0.12 0.17 -0.04 1.80 2.13 3klvA1 ARG 440 HG2 0.07 0.03 -0.26 -0.04 1.67 1.47 3klvA1 ARG 440 HG3 0.09 -0.05 -0.01 -0.04 1.67 1.66 3klvA1 ARG 440 HD2 0.04 0.01 -0.02 -0.04 3.22 3.21 3klvA1 ARG 440 HD3 0.04 -0.00 -0.03 -0.04 3.22 3.18 3klvA1 ARG 441 H 0.08 0.53 -0.04 -0.55 8.46 8.48 3klvA1 ARG 441 HA 0.08 -0.02 0.34 -0.75 4.34 3.99 3klvA1 ARG 441 HB2 0.06 0.01 0.14 -0.04 1.90 2.07 3klvA1 ARG 441 HB3 0.07 0.05 0.18 -0.04 1.80 2.07 3klvA1 ARG 441 HG2 0.20 0.03 -0.18 -0.04 1.67 1.67 3klvA1 ARG 441 HG3 0.09 -0.02 0.02 -0.04 1.67 1.71 3klvA1 ARG 441 HD2 0.09 0.01 -0.03 -0.04 3.22 3.25 3klvA1 ARG 441 HD3 0.06 -0.03 -0.01 -0.04 3.22 3.19 3klvA1 LEU 442 H 0.05 0.68 -0.14 -0.55 8.37 8.41 3klvA1 LEU 442 HA 0.12 -0.01 0.27 -0.75 4.35 3.98 3klvA1 LEU 442 HB2 -0.19 0.13 0.09 -0.04 1.64 1.63 3klvA1 LEU 442 HB3 -0.51 -0.06 -0.09 -0.04 1.64 0.94 3klvA1 LEU 442 HG -0.08 0.11 -0.01 -0.04 1.64 1.61 3klvA1 LEU 442 HD13 -0.15 -0.03 -0.10 -0.04 0.93 0.62 3klvA1 LEU 442 HD23 -0.37 -0.02 -0.06 -0.04 0.89 0.40 3klvA1 PHE 443 H 0.15 0.48 -0.17 -0.55 8.34 8.25 3klvA1 PHE 443 HA 0.35 0.10 0.64 -0.75 4.62 4.96 3klvA1 PHE 443 HB2 -0.13 0.12 0.06 -0.04 3.15 3.17 3klvA1 PHE 443 HB3 0.03 -0.12 0.10 -0.04 3.06 3.03 3klvA1 PHE 443 HD2 -0.51 0.12 0.00 -0.04 7.28 6.85 3klvA1 PHE 443 HE2 -0.39 -0.05 -0.03 -0.04 7.38 6.87 3klvA1 PHE 443 HZ -0.18 -0.06 -0.22 -0.04 7.32 6.82 3klvA1 GLU 444 H 0.16 0.55 -0.33 -0.55 8.60 8.43 3klvA1 GLU 444 HA 0.11 -0.06 0.34 -0.75 4.29 3.92 3klvA1 GLU 444 HB2 0.07 0.17 0.13 -0.04 2.09 2.42 3klvA1 GLU 444 HB3 -0.00 0.05 0.06 -0.04 1.99 2.06 3klvA1 GLU 444 HG2 0.01 -0.03 -0.02 -0.04 2.34 2.26 3klvA1 GLU 444 HG3 0.01 -0.03 -0.02 -0.04 2.34 2.26 3klvA1 PRO 445 HA -0.19 0.09 0.40 -0.51 4.44 4.23 3klvA1 PRO 445 HB2 -0.76 -0.05 -0.15 -0.04 2.28 1.28 3klvA1 PRO 445 HB3 -0.44 0.02 -0.05 -0.04 2.02 1.51 3klvA1 PRO 445 HG2 -0.52 0.07 0.04 -0.04 2.03 1.57 3klvA1 PRO 445 HG3 -0.51 0.02 0.01 -0.04 2.03 1.51 3klvA1 PRO 445 HD2 0.16 0.20 -0.24 -0.04 3.68 3.76 3klvA1 PRO 445 HD3 -0.01 0.24 0.08 -0.04 3.65 3.92 3klvA1 PHE 446 H 0.24 0.47 -0.59 -0.55 8.34 7.91 3klvA1 PHE 446 HA 0.18 0.14 0.78 -0.75 4.62 4.96 3klvA1 PHE 446 HB2 0.24 0.15 0.04 -0.04 3.15 3.54 3klvA1 PHE 446 HB3 0.34 -0.14 0.01 -0.04 3.06 3.23 3klvA1 PHE 446 HD2 0.16 0.01 -0.01 -0.04 7.28 7.39 3klvA1 PHE 446 HE2 -0.01 0.02 0.01 -0.04 7.38 7.35 3klvA1 PHE 446 HZ -0.01 0.35 0.09 -0.04 7.32 7.71 3klvA1 GLN 447 H 0.17 0.32 -0.03 -0.55 8.47 8.38 3klvA1 GLN 447 HA 0.14 -0.06 0.42 -0.75 4.36 4.11 3klvA1 GLN 447 HB2 0.08 0.22 0.19 -0.04 2.15 2.61 3klvA1 GLN 447 HB3 0.06 -0.03 -0.00 -0.04 2.02 2.01 3klvA1 GLN 447 HG2 0.14 0.08 0.02 -0.04 2.40 2.60 3klvA1 GLN 447 HG3 0.09 -0.01 0.03 -0.04 2.39 2.45 3klvA1 GLN 447 HE21 0.06 -0.02 0.04 -0.04 6.97 7.01 3klvA1 GLN 447 HE22 0.09 0.03 -0.01 -0.04 7.69 7.75 3klvA1 GLY 448 H 0.06 0.11 0.23 -0.55 8.43 8.28 3klvA1 GLY 448 HA2 0.00 -0.03 0.34 -0.51 4.01 3.81 3klvA1 GLY 448 HA3 0.00 0.10 0.48 -0.51 4.01 4.08 3klvA1 LEU 449 H 0.04 0.13 -0.06 -0.55 8.37 7.93 3klvA1 LEU 449 HA -0.21 0.14 0.88 -0.75 4.35 4.40 3klvA1 LEU 449 HB2 0.01 0.16 0.03 -0.04 1.64 1.79 3klvA1 LEU 449 HB3 -0.42 -0.13 0.04 -0.04 1.64 1.10 3klvA1 LEU 449 HG -0.03 0.15 -0.48 -0.04 1.64 1.24 3klvA1 LEU 449 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.85 3klvA1 LEU 449 HD23 -0.10 0.03 0.00 -0.04 0.89 0.79 3klvA1 PHE 450 H 0.15 0.28 0.23 -0.55 8.34 8.45 3klvA1 PHE 450 HA 0.04 0.15 0.68 -0.75 4.62 4.73 3klvA1 PHE 450 HB2 0.09 0.03 -0.10 -0.04 3.15 3.13 3klvA1 PHE 450 HB3 0.02 -0.03 0.04 -0.04 3.06 3.06 3klvA1 PHE 450 HD2 0.18 0.01 -0.03 -0.04 7.28 7.40 3klvA1 PHE 450 HE2 0.14 -0.04 -0.03 -0.04 7.38 7.41 3klvA1 PHE 450 HZ 0.09 -0.04 -0.02 -0.04 7.32 7.31 3klvA1 GLU 451 H 0.17 0.14 0.08 -0.55 8.60 8.44 3klvA1 GLU 451 HA 0.06 0.10 0.71 -0.75 4.29 4.40 3klvA1 GLU 451 HB2 0.04 0.03 0.05 -0.04 2.09 2.16 3klvA1 GLU 451 HB3 0.05 -0.02 0.16 -0.04 1.99 2.14 3klvA1 GLU 451 HG2 0.00 -0.02 -0.20 -0.04 2.34 2.09 3klvA1 GLU 451 HG3 0.01 0.05 -0.29 -0.04 2.34 2.07 3klvA1 ILE 452 H 0.04 0.19 0.11 -0.55 8.25 8.04 3klvA1 ILE 452 HA -0.16 0.19 0.77 -0.75 4.18 4.22 3klvA1 ILE 452 HB 0.01 -0.06 0.08 -0.04 1.89 1.88 3klvA1 ILE 452 HG12 0.17 0.07 -0.08 -0.04 1.49 1.61 3klvA1 ILE 452 HG13 -0.00 0.02 -0.13 -0.04 1.21 1.05 3klvA1 ILE 452 HG23 -0.42 0.04 -0.17 -0.04 0.93 0.34 3klvA1 ILE 452 HD13 0.18 -0.11 -0.46 -0.04 0.88 0.45 3klvA1 PRO 453 HA -0.02 -0.02 0.40 -0.51 4.44 4.29 3klvA1 PRO 453 HB2 -0.02 0.01 -0.04 -0.04 2.28 2.18 3klvA1 PRO 453 HB3 -0.04 0.01 0.04 -0.04 2.02 2.00 3klvA1 PRO 453 HG2 -0.10 0.07 0.09 -0.04 2.03 2.06 3klvA1 PRO 453 HG3 -0.06 0.05 0.07 -0.04 2.03 2.04 3klvA1 PRO 453 HD2 -0.34 0.07 0.13 -0.04 3.68 3.49 3klvA1 PRO 453 HD3 -0.13 0.34 0.24 -0.04 3.65 4.05 3klvA1 SER 454 H 0.00 0.07 0.18 -0.55 8.46 8.17 3klvA1 SER 454 HA 0.08 0.17 0.49 -0.75 4.49 4.48 3klvA1 SER 454 HB2 0.04 -0.01 0.13 -0.04 3.95 4.06 3klvA1 SER 454 HB3 0.03 0.14 0.16 -0.04 3.93 4.21 3klvA1 TYR 455 H 0.03 0.21 0.16 -0.55 8.29 8.13 3klvA1 TYR 455 HA -0.79 0.14 0.33 -0.75 4.56 3.49 3klvA1 TYR 455 HB2 -0.58 0.09 0.09 -0.04 3.06 2.62 3klvA1 TYR 455 HB3 -0.19 -0.03 0.12 -0.04 2.98 2.84 3klvA1 TYR 455 HD2 -0.31 0.01 -0.20 -0.04 7.15 6.61 3klvA1 TYR 455 HE2 -0.27 0.11 -0.05 -0.04 6.85 6.61 3klvA1 ARG 456 H 0.04 0.07 -0.25 -0.55 8.46 7.76 3klvA1 ARG 456 HA 0.03 0.11 0.36 -0.75 4.34 4.10 3klvA1 ARG 456 HB2 0.09 0.04 0.07 -0.04 1.90 2.06 3klvA1 ARG 456 HB3 0.04 -0.05 0.06 -0.04 1.80 1.81 3klvA1 ARG 456 HG2 0.05 0.04 -0.05 -0.04 1.67 1.67 3klvA1 ARG 456 HG3 0.05 0.00 -0.27 -0.04 1.67 1.41 3klvA1 ARG 456 HD2 0.12 -0.02 0.03 -0.04 3.22 3.32 3klvA1 ARG 456 HD3 0.08 -0.01 0.01 -0.04 3.22 3.27 3klvA1 SER 457 H -0.04 0.13 -0.24 -0.55 8.46 7.77 3klvA1 SER 457 HA -0.00 0.10 0.37 -0.75 4.49 4.20 3klvA1 SER 457 HB2 -0.02 0.05 0.03 -0.04 3.95 3.97 3klvA1 SER 457 HB3 -0.01 -0.03 0.08 -0.04 3.93 3.93 3klvA1 LEU 458 H -0.15 0.37 -0.18 -0.55 8.37 7.86 3klvA1 LEU 458 HA -0.06 0.07 0.46 -0.75 4.35 4.07 3klvA1 LEU 458 HB2 -0.28 0.06 0.00 -0.04 1.64 1.38 3klvA1 LEU 458 HB3 -0.17 0.04 -0.05 -0.04 1.64 1.42 3klvA1 LEU 458 HG -0.08 -0.02 -0.10 -0.04 1.64 1.39 3klvA1 LEU 458 HD13 -0.01 0.03 -0.30 -0.04 0.93 0.60 3klvA1 LEU 458 HD23 -0.04 0.01 -0.06 -0.04 0.89 0.75 3klvA1 TYR 459 H -0.21 0.42 -0.28 -0.55 8.29 7.67 3klvA1 TYR 459 HA -0.15 0.05 0.44 -0.75 4.56 4.16 3klvA1 TYR 459 HB2 -0.89 0.08 0.11 -0.04 3.06 2.32 3klvA1 TYR 459 HB3 -0.23 0.05 0.16 -0.04 2.98 2.92 3klvA1 TYR 459 HD2 -0.07 0.05 -0.07 -0.04 7.15 7.02 3klvA1 TYR 459 HE2 0.16 0.01 -0.05 -0.04 6.85 6.93 3klvA1 LEU 460 H 0.05 0.62 -0.04 -0.55 8.37 8.46 3klvA1 LEU 460 HA -0.03 0.02 0.41 -0.75 4.35 4.00 3klvA1 LEU 460 HB2 0.03 0.06 0.15 -0.04 1.64 1.83 3klvA1 LEU 460 HB3 0.03 -0.02 -0.01 -0.04 1.64 1.60 3klvA1 LEU 460 HG 0.11 0.10 0.08 -0.04 1.64 1.89 3klvA1 LEU 460 HD13 0.06 -0.01 -0.02 -0.04 0.93 0.92 3klvA1 LEU 460 HD23 0.12 -0.01 -0.00 -0.04 0.89 0.96 3klvA1 ARG 461 H -0.01 0.48 -0.28 -0.55 8.46 8.10 3klvA1 ARG 461 HA -0.02 0.00 0.42 -0.75 4.34 3.99 3klvA1 ARG 461 HB2 -0.01 0.05 0.13 -0.04 1.90 2.02 3klvA1 ARG 461 HB3 0.01 0.12 0.16 -0.04 1.80 2.04 3klvA1 ARG 461 HG2 0.02 -0.01 -0.17 -0.04 1.67 1.47 3klvA1 ARG 461 HG3 -0.01 -0.04 0.04 -0.04 1.67 1.62 3klvA1 ARG 461 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.18 3klvA1 ARG 461 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14 3klvA1 TRP 462 H 0.12 0.50 -0.25 -0.55 7.97 7.79 3klvA1 TRP 462 HA -0.06 -0.01 0.38 -0.75 4.62 4.18 3klvA1 TRP 462 HB2 -0.09 0.02 0.12 -0.04 3.23 3.24 3klvA1 TRP 462 HB3 -0.21 0.11 0.22 -0.04 3.23 3.30 3klvA1 TRP 462 HD1 0.12 -0.08 0.06 -0.04 7.22 7.27 3klvA1 TRP 462 HE1 0.01 0.30 0.20 -0.04 10.20 10.66 3klvA1 TRP 462 HE3 -0.46 0.07 -0.01 -0.04 7.59 7.15 3klvA1 TRP 462 HZ2 0.14 0.20 -0.09 -0.04 7.44 7.65 3klvA1 TRP 462 HZ3 0.09 -0.11 -0.04 -0.04 7.13 7.03 3klvA1 TRP 462 HH2 0.25 -0.08 -0.07 -0.04 7.19 7.25 3klvA1 VAL 463 H -0.10 0.62 -0.02 -0.55 8.24 8.19 3klvA1 VAL 463 HA -0.79 -0.01 0.33 -0.75 4.13 2.90 3klvA1 VAL 463 HB -0.15 0.09 0.07 -0.04 2.12 2.08 3klvA1 VAL 463 HG13 -0.06 -0.01 -0.20 -0.04 0.97 0.66 3klvA1 VAL 463 HG23 -0.37 0.08 -0.00 -0.04 0.95 0.62 3klvA1 ASN 464 H -0.15 0.45 -0.34 -0.55 8.53 7.95 3klvA1 ASN 464 HA -0.13 0.01 0.34 -0.75 4.76 4.23 3klvA1 ASN 464 HB2 -0.07 0.00 0.07 -0.04 2.88 2.85 3klvA1 ASN 464 HB3 -0.08 0.12 0.09 -0.04 2.79 2.88 3klvA1 ASN 464 HD21 -0.06 -0.05 -0.07 -0.04 7.03 6.81 3klvA1 ASN 464 HD22 -0.06 0.06 -0.17 -0.04 7.74 7.52 3klvA1 ALA 465 H -0.17 0.50 -0.09 -0.55 8.40 8.09 3klvA1 ALA 465 HA -0.11 -0.03 0.38 -0.75 4.34 3.83 3klvA1 ALA 465 HB3 -0.08 0.00 0.09 -0.04 1.41 1.38 3klvA1 VAL 466 H -0.54 0.61 -0.17 -0.55 8.24 7.59 3klvA1 VAL 466 HA -0.30 0.00 0.45 -0.75 4.13 3.53 3klvA1 VAL 466 HB -0.80 0.10 0.14 -0.04 2.12 1.53 3klvA1 VAL 466 HG13 -1.18 0.08 0.05 -0.04 0.97 -0.13 3klvA1 VAL 466 HG23 -0.54 -0.04 0.02 -0.04 0.95 0.36 3klvA1 CYS 467 H -0.37 0.41 -0.36 -0.55 8.50 7.64 3klvA1 CYS 467 HA -0.22 0.06 0.55 -0.75 4.58 4.22 3klvA1 CYS 467 HB2 -0.59 0.21 -0.01 -0.04 2.97 2.54 3klvA1 CYS 467 HB3 -0.47 0.01 0.07 -0.04 2.97 2.55 3klvA1 GLY 468 H -0.11 0.22 0.14 -0.55 8.43 8.13 3klvA1 GLY 468 HA2 -0.08 0.08 0.44 -0.51 4.01 3.95 3klvA1 GLY 468 HA3 -0.06 0.05 0.38 -0.51 4.01 3.87 3klvA1 ASP 469 H -0.03 0.10 -0.24 -0.55 8.40 7.68 3klvA1 ASP 469 HA 0.04 0.07 0.49 -0.75 4.63 4.47 3klvA1 ASP 469 HB2 0.03 0.04 0.02 -0.04 2.71 2.76 3klvA1 ASP 469 HB3 0.05 0.03 0.04 -0.04 2.70 2.78 3klvA1 ALA 470 H 0.03 0.18 -0.12 -0.55 8.40 7.95 3klvA1 ALA 470 HA 0.12 0.02 0.42 -0.75 4.34 4.15 3klvA1 ALA 470 HB3 0.23 0.08 0.10 -0.04 1.41 1.78 3klvA1 ALA 471 H 0.00 0.33 -0.46 -0.55 8.40 7.73 3klvA1 ALA 471 HA 0.07 0.04 0.44 -0.75 4.34 4.13 3klvA1 ALA 471 HB3 -0.01 0.05 0.00 -0.04 1.41 1.41 3klvA1 ALA 472 H 0.04 0.31 -0.02 -0.55 8.40 8.18 3klvA1 ALA 472 HA -0.03 0.03 0.42 -0.75 4.34 4.01 3klvA1 ALA 472 HB3 0.03 -0.00 0.13 -0.04 1.41 1.53 3klvA1 LEU 473 H 0.14 0.89 -0.06 -0.55 8.37 8.79 3klvA1 LEU 473 HA 0.39 -0.05 0.44 -0.75 4.35 4.38 3klvA1 LEU 473 HB2 0.10 0.22 0.14 -0.04 1.64 2.06 3klvA1 LEU 473 HB3 0.09 -0.03 0.01 -0.04 1.64 1.68 3klvA1 LEU 473 HG 0.11 0.11 -0.14 -0.04 1.64 1.68 3klvA1 LEU 473 HD13 0.08 -0.02 -0.04 -0.04 0.93 0.90 3klvA1 LEU 473 HD23 0.04 -0.02 -0.00 -0.04 0.89 0.86 3klvA1 GLU 474 H 0.12 0.38 -0.43 -0.55 8.60 8.13 3klvA1 GLU 474 HA 0.03 0.04 0.45 -0.75 4.29 4.06 3klvA1 GLU 474 HB2 0.08 0.15 0.12 -0.04 2.09 2.40 3klvA1 GLU 474 HB3 -0.02 -0.10 0.18 -0.04 1.99 2.02 3klvA1 GLU 474 HG2 0.08 0.35 0.13 -0.04 2.34 2.85 3klvA1 GLU 474 HG3 0.08 -0.12 0.03 -0.04 2.34 2.29 3klvA1 HIS 475 H 0.11 0.27 -0.84 -0.55 8.41 7.41 3klvA1 HIS 475 HA -0.02 0.13 0.94 -0.75 4.63 4.93 3klvA1 HIS 475 HB2 -0.15 0.12 0.12 -0.04 3.26 3.32 3klvA1 HIS 475 HB3 -0.12 -0.11 0.00 -0.04 3.20 2.93 3klvA1 HIS 475 HD2 -0.03 -0.05 0.03 -0.04 6.97 6.87 3klvA1 HIS 475 HE1 -0.00 -0.07 -0.06 -0.04 7.75 7.57 3klvA1 HIS 476 H 0.05 0.24 0.08 -0.55 8.41 8.22 3klvA1 HIS 476 HA 0.05 0.03 0.23 -0.75 4.63 4.19 3klvA1 HIS 476 HB2 0.03 0.11 0.14 -0.04 3.26 3.50 3klvA1 HIS 476 HB3 0.03 -0.04 0.08 -0.04 3.20 3.23 3klvA1 HIS 476 HD2 0.02 -0.02 0.00 -0.04 6.97 6.93 3klvA1 HIS 476 HE1 0.02 -0.07 -0.15 -0.04 7.75 7.51