============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 72 rings ring int. center anis. iso. TYR 6 0.840 31.119 6.254 54.055 -99.200 -91.000 HIS 17 0.900 43.196 -5.954 33.388 -99.200 -91.000 PHE 32 1.000 52.235 17.291 21.132 -99.200 -91.000 TYR 39 0.840 44.516 15.564 14.294 -99.200 -91.000 PHE 40 1.000 43.333 20.062 16.795 -99.200 -91.000 HIS 47 0.900 41.883 10.471 10.148 -99.200 -91.000 TYR 71 0.840 50.065 1.054 7.506 -99.200 -91.000 TYR 78 0.840 53.544 6.943 -1.461 -99.200 -91.000 TRP 87 1.040 46.994 14.569 3.956 -99.200 -91.000 TRP6 87 1.020 45.841 16.595 3.573 -99.200 -91.000 TYR 104 0.840 49.575 15.857 17.011 -99.200 -91.000 HIS 107 0.900 54.332 11.819 21.222 -99.200 -91.000 TRP 115 1.040 31.845 27.382 25.718 -99.200 -91.000 TRP6 115 1.020 33.589 28.954 25.492 -99.200 -91.000 TRP 124 1.040 23.334 36.062 27.385 -99.200 -91.000 TRP6 124 1.020 22.490 36.418 29.568 -99.200 -91.000 PHE 147 1.000 16.653 34.986 -1.392 -99.200 -91.000 TYR 175 0.840 36.541 32.045 9.449 -99.200 -91.000 HIS 178 0.900 28.257 24.605 8.141 -99.200 -91.000 TYR 188 0.840 13.556 38.762 17.947 -99.200 -91.000 TRP 204 1.040 9.291 43.061 13.205 -99.200 -91.000 TRP6 204 1.020 7.564 42.868 14.809 -99.200 -91.000 PHE 228 1.000 3.102 21.594 20.324 -99.200 -91.000 TYR 231 0.840 5.633 25.500 24.417 -99.200 -91.000 TYR 235 0.840 12.036 27.135 26.243 -99.200 -91.000 TYR 241 0.840 30.369 19.176 13.783 -99.200 -91.000 TRP 242 1.040 35.889 19.605 22.326 -99.200 -91.000 TRP6 242 1.020 35.861 17.315 22.887 -99.200 -91.000 PHE 246 1.000 20.846 18.662 23.672 -99.200 -91.000 TYR 272 0.840 32.239 7.074 26.574 -99.200 -91.000 HIS 273 0.900 32.523 8.119 18.961 -99.200 -91.000 HIS 285 0.900 6.322 22.660 12.550 -99.200 -91.000 HIS 287 0.900 3.965 14.800 20.460 -99.200 -91.000 PHE 290 1.000 14.237 23.401 20.234 -99.200 -91.000 TYR 305 0.840 10.225 23.287 23.066 -99.200 -91.000 PHE 321 1.000 30.169 7.655 10.967 -99.200 -91.000 HIS 323 0.900 26.378 16.480 7.914 -99.200 -91.000 TRP 327 1.040 9.796 19.493 9.529 -99.200 -91.000 TRP6 327 1.020 9.667 17.740 11.100 -99.200 -91.000 HIS 331 0.900 6.344 21.460 7.142 -99.200 -91.000 TYR 333 0.840 5.692 10.178 8.651 -99.200 -91.000 PHE 334 1.000 15.322 15.283 10.835 -99.200 -91.000 HIS 365 0.900 25.373 17.437 1.955 -99.200 -91.000 PHE 372 1.000 9.697 15.230 -7.091 -99.200 -91.000 HIS 374 0.900 7.163 9.583 -9.854 -99.200 -91.000 TYR 377 0.840 7.416 5.125 -8.709 -99.200 -91.000 TRP 381 1.040 12.977 14.583 1.834 -99.200 -91.000 TRP6 381 1.020 15.010 13.395 2.056 -99.200 -91.000 HIS 385 0.900 22.520 9.631 -3.221 -99.200 -91.000 HIS 401 0.900 0.142 7.599 -3.195 -99.200 -91.000 TYR 404 0.840 4.423 2.949 -5.186 -99.200 -91.000 TRP 406 1.040 7.926 4.834 5.897 -99.200 -91.000 TRP6 406 1.020 7.772 7.187 5.651 -99.200 -91.000 PHE 421 1.000 23.305 22.382 0.364 -99.200 -91.000 HIS 425 0.900 8.006 27.704 -3.772 -99.200 -91.000 HIS 430 0.900 11.769 24.174 -14.557 -99.200 -91.000 TYR 432 0.840 16.157 24.944 -10.532 -99.200 -91.000 PHE 437 1.000 32.709 20.817 -1.483 -99.200 -91.000 PHE 450 1.000 17.457 15.696 -12.870 -99.200 -91.000 TYR 459 0.840 21.934 16.009 -16.331 -99.200 -91.000 TRP 467 1.040 24.071 31.835 -17.964 -99.200 -91.000 TRP6 467 1.020 22.130 30.748 -17.169 -99.200 -91.000 TYR 482 0.840 12.643 26.979 -6.360 -99.200 -91.000 TRP 490 1.040 17.496 34.515 -5.547 -99.200 -91.000 TRP6 490 1.020 18.405 36.539 -4.722 -99.200 -91.000 PHE 491 1.000 20.926 27.917 -9.123 -99.200 -91.000 TRP 494 1.040 32.670 29.080 -1.342 -99.200 -91.000 TRP6 494 1.020 32.553 26.892 -0.454 -99.200 -91.000 PHE 529 1.000 20.452 28.917 4.944 -99.200 -91.000 TYR 532 0.840 6.104 32.379 3.341 -99.200 -91.000 HIS 536 0.900 5.665 30.412 7.355 -99.200 -91.000 TYR 539 0.840 12.459 21.864 3.807 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nnoA1 LYS 5 HA 0.01 0.02 0.18 -0.75 4.32 3.78 1nnoA1 LYS 5 HB2 0.00 -0.01 -0.01 -0.04 1.87 1.82 1nnoA1 LYS 5 HB3 0.01 0.03 0.01 -0.04 1.79 1.80 1nnoA1 LYS 5 HG2 0.00 0.02 0.04 -0.04 1.46 1.48 1nnoA1 LYS 5 HG3 0.00 -0.00 0.04 -0.04 1.46 1.46 1nnoA1 LYS 5 HD2 0.00 0.00 0.00 -0.04 1.69 1.66 1nnoA1 LYS 5 HD3 0.00 0.01 0.00 -0.04 1.68 1.66 1nnoA1 LYS 5 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1nnoA1 LYS 5 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 1nnoA1 ALA 6 H 0.00 0.24 0.14 -0.55 8.40 8.24 1nnoA1 ALA 6 HA 0.01 0.14 0.63 -0.75 4.34 4.38 1nnoA1 ALA 6 HB3 -0.02 0.02 0.13 -0.04 1.41 1.49 1nnoA1 ALA 7 H 0.00 0.16 0.09 -0.55 8.40 8.11 1nnoA1 ALA 7 HA 0.08 0.08 0.29 -0.75 4.34 4.03 1nnoA1 ALA 7 HB3 0.03 0.04 0.06 -0.04 1.41 1.50 1nnoA1 GLU 8 H 0.04 0.02 -0.76 -0.55 8.60 7.35 1nnoA1 GLU 8 HA 0.04 0.11 0.39 -0.75 4.29 4.08 1nnoA1 GLU 8 HB2 0.02 0.05 -0.02 -0.04 2.09 2.10 1nnoA1 GLU 8 HB3 0.02 0.05 -0.11 -0.04 1.99 1.91 1nnoA1 GLU 8 HG2 0.02 0.03 -0.01 -0.04 2.34 2.33 1nnoA1 GLU 8 HG3 0.02 -0.04 -0.04 -0.04 2.34 2.24 1nnoA1 GLN 9 H 0.05 0.32 -0.17 -0.55 8.47 8.12 1nnoA1 GLN 9 HA 0.03 0.11 0.53 -0.75 4.36 4.28 1nnoA1 GLN 9 HB2 0.05 0.06 0.12 -0.04 2.15 2.33 1nnoA1 GLN 9 HB3 0.03 -0.02 0.05 -0.04 2.02 2.04 1nnoA1 GLN 9 HG2 0.02 0.14 0.09 -0.04 2.40 2.61 1nnoA1 GLN 9 HG3 0.02 -0.03 0.05 -0.04 2.39 2.38 1nnoA1 GLN 9 HE21 0.01 0.00 -0.04 -0.04 6.97 6.90 1nnoA1 GLN 9 HE22 0.01 0.00 -0.05 -0.04 7.69 7.62 1nnoA1 TYR 10 H 0.18 0.38 -0.23 -0.55 8.29 8.07 1nnoA1 TYR 10 HA -0.00 0.03 0.42 -0.75 4.56 4.25 1nnoA1 TYR 10 HB2 -0.00 -0.03 0.03 -0.04 3.06 3.01 1nnoA1 TYR 10 HB3 -0.00 0.02 0.09 -0.04 2.98 3.04 1nnoA1 TYR 10 HD2 -0.00 0.04 0.01 -0.04 7.15 7.15 1nnoA1 TYR 10 HE2 -0.01 -0.01 -0.02 -0.04 6.85 6.77 1nnoA1 GLN 11 H 0.05 0.30 -0.39 -0.55 8.47 7.88 1nnoA1 GLN 11 HA -0.23 0.17 0.82 -0.75 4.36 4.36 1nnoA1 GLN 11 HB2 -0.02 0.06 0.07 -0.04 2.15 2.21 1nnoA1 GLN 11 HB3 -0.05 0.00 0.16 -0.04 2.02 2.10 1nnoA1 GLN 11 HG2 -0.11 -0.01 0.08 -0.04 2.40 2.31 1nnoA1 GLN 11 HG3 -0.32 0.04 0.01 -0.04 2.39 2.08 1nnoA1 GLN 11 HE21 -0.01 -0.03 -0.00 -0.04 6.97 6.89 1nnoA1 GLN 11 HE22 -0.07 0.00 0.01 -0.04 7.69 7.59 1nnoA1 GLY 12 H -0.02 0.32 -0.64 -0.55 8.43 7.54 1nnoA1 GLY 12 HA2 -0.02 0.12 0.56 -0.51 4.01 4.17 1nnoA1 GLY 12 HA3 -0.01 -0.01 0.36 -0.51 4.01 3.84 1nnoA1 ALA 13 H -0.05 0.19 -0.37 -0.55 8.40 7.62 1nnoA1 ALA 13 HA -0.02 0.10 0.78 -0.75 4.34 4.44 1nnoA1 ALA 13 HB3 -0.04 0.00 0.00 -0.04 1.41 1.33 1nnoA1 ALA 14 H -0.02 0.06 0.10 -0.55 8.40 8.00 1nnoA1 ALA 14 HA -0.02 0.09 0.45 -0.75 4.34 4.11 1nnoA1 ALA 14 HB3 -0.02 0.02 0.07 -0.04 1.41 1.43 1nnoA1 SER 15 H -0.02 0.11 0.18 -0.55 8.46 8.18 1nnoA1 SER 15 HA -0.03 0.09 0.60 -0.75 4.49 4.40 1nnoA1 SER 15 HB2 -0.02 0.07 0.14 -0.04 3.95 4.09 1nnoA1 SER 15 HB3 -0.02 0.05 0.16 -0.04 3.93 4.08 1nnoA1 ALA 16 H -0.02 0.14 0.16 -0.55 8.40 8.13 1nnoA1 ALA 16 HA -0.01 0.11 0.34 -0.75 4.34 4.02 1nnoA1 ALA 16 HB3 -0.01 0.00 0.09 -0.04 1.41 1.45 1nnoA1 VAL 17 H -0.01 -0.05 -0.53 -0.55 8.24 7.10 1nnoA1 VAL 17 HA 0.01 0.03 0.40 -0.75 4.13 3.82 1nnoA1 VAL 17 HB -0.01 -0.01 -0.02 -0.04 2.12 2.04 1nnoA1 VAL 17 HG13 0.01 0.00 -0.26 -0.04 0.97 0.67 1nnoA1 VAL 17 HG23 -0.01 -0.01 -0.03 -0.04 0.95 0.87 1nnoA1 ASP 18 H 0.03 0.13 0.13 -0.55 8.40 8.15 1nnoA1 ASP 18 HA -0.05 0.21 0.65 -0.75 4.63 4.68 1nnoA1 ASP 18 HB2 -0.02 0.10 0.11 -0.04 2.71 2.86 1nnoA1 ASP 18 HB3 -0.05 -0.04 0.18 -0.04 2.70 2.75 1nnoA1 PRO 19 HA -0.02 0.08 0.42 -0.51 4.44 4.40 1nnoA1 PRO 19 HB2 -0.04 0.04 0.02 -0.04 2.28 2.26 1nnoA1 PRO 19 HB3 -0.02 0.05 0.11 -0.04 2.02 2.11 1nnoA1 PRO 19 HG2 -0.04 0.02 0.11 -0.04 2.03 2.07 1nnoA1 PRO 19 HG3 -0.03 0.08 0.10 -0.04 2.03 2.14 1nnoA1 PRO 19 HD2 -0.06 0.05 0.26 -0.04 3.68 3.88 1nnoA1 PRO 19 HD3 -0.03 0.50 0.34 -0.04 3.65 4.41 1nnoA1 ALA 20 H -0.13 0.08 -0.24 -0.55 8.40 7.57 1nnoA1 ALA 20 HA -0.06 0.11 0.35 -0.75 4.34 3.99 1nnoA1 ALA 20 HB3 -0.20 -0.00 0.03 -0.04 1.41 1.21 1nnoA1 HIS 21 H -0.09 0.40 -0.44 -0.55 8.41 7.72 1nnoA1 HIS 21 HA -0.01 0.15 0.68 -0.75 4.63 4.70 1nnoA1 HIS 21 HB2 -0.01 0.08 0.08 -0.04 3.26 3.37 1nnoA1 HIS 21 HB3 -0.01 -0.02 0.11 -0.04 3.20 3.24 1nnoA1 HIS 21 HD2 -0.01 -0.02 0.03 -0.04 6.97 6.92 1nnoA1 HIS 21 HE1 -0.01 0.00 -0.06 -0.04 7.75 7.64 1nnoA1 VAL 22 H 0.03 0.36 -0.23 -0.55 8.24 7.85 1nnoA1 VAL 22 HA 0.03 0.04 0.68 -0.75 4.13 4.12 1nnoA1 VAL 22 HB 0.00 0.11 0.21 -0.04 2.12 2.40 1nnoA1 VAL 22 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.83 1nnoA1 VAL 22 HG23 0.01 0.01 -0.10 -0.04 0.95 0.83 1nnoA1 VAL 23 H 0.02 0.15 0.07 -0.55 8.24 7.93 1nnoA1 VAL 23 HA 0.01 0.16 0.78 -0.75 4.13 4.32 1nnoA1 VAL 23 HB 0.00 0.13 -0.05 -0.04 2.12 2.16 1nnoA1 VAL 23 HG13 0.02 0.03 -0.13 -0.04 0.97 0.84 1nnoA1 VAL 23 HG23 0.01 -0.02 0.06 -0.04 0.95 0.96 1nnoA1 ARG 24 H -0.00 0.14 0.17 -0.55 8.46 8.22 1nnoA1 ARG 24 HA -0.00 0.03 0.52 -0.75 4.34 4.13 1nnoA1 ARG 24 HB2 -0.01 0.00 0.10 -0.04 1.90 1.96 1nnoA1 ARG 24 HB3 -0.01 -0.00 0.04 -0.04 1.80 1.79 1nnoA1 ARG 24 HG2 -0.01 0.16 -0.08 -0.04 1.67 1.70 1nnoA1 ARG 24 HG3 -0.01 -0.04 0.07 -0.04 1.67 1.66 1nnoA1 ARG 24 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 1nnoA1 ARG 24 HD3 -0.01 -0.00 -0.10 -0.04 3.22 3.07 1nnoA1 THR 25 H -0.01 0.11 0.19 -0.55 8.28 8.02 1nnoA1 THR 25 HA -0.02 0.22 0.91 -0.75 4.39 4.75 1nnoA1 THR 25 HB -0.01 -0.04 0.01 -0.04 4.32 4.23 1nnoA1 THR 25 HG23 -0.02 0.01 -0.01 -0.04 1.22 1.16 1nnoA1 ASN 26 H -0.04 0.24 0.14 -0.55 8.53 8.32 1nnoA1 ASN 26 HA -0.08 -0.01 0.31 -0.75 4.76 4.22 1nnoA1 ASN 26 HB2 -0.02 0.01 -0.15 -0.04 2.88 2.68 1nnoA1 ASN 26 HB3 -0.04 -0.12 0.15 -0.04 2.79 2.74 1nnoA1 ASN 26 HD21 -0.00 -0.11 0.08 -0.04 7.03 6.96 1nnoA1 ASN 26 HD22 -0.01 -0.10 0.11 -0.04 7.74 7.69 1nnoA1 GLY 27 H -0.09 -0.06 0.23 -0.55 8.43 7.97 1nnoA1 GLY 27 HA2 -0.04 0.00 0.29 -0.51 4.01 3.75 1nnoA1 GLY 27 HA3 -0.05 0.19 0.78 -0.51 4.01 4.42 1nnoA1 ALA 28 H -0.17 -0.20 0.17 -0.55 8.40 7.66 1nnoA1 ALA 28 HA -0.14 0.22 0.68 -0.75 4.34 4.35 1nnoA1 ALA 28 HB3 -0.65 0.09 -0.06 -0.04 1.41 0.75 1nnoA1 PRO 29 HA 0.03 -0.03 0.45 -0.51 4.44 4.37 1nnoA1 PRO 29 HB2 0.09 0.04 -0.05 -0.04 2.28 2.31 1nnoA1 PRO 29 HB3 0.04 -0.02 0.08 -0.04 2.02 2.08 1nnoA1 PRO 29 HG2 0.08 0.03 0.12 -0.04 2.03 2.22 1nnoA1 PRO 29 HG3 0.03 0.00 0.07 -0.04 2.03 2.09 1nnoA1 PRO 29 HD2 -0.07 0.21 0.16 -0.04 3.68 3.94 1nnoA1 PRO 29 HD3 -0.04 0.17 0.21 -0.04 3.65 3.95 1nnoA1 ASP 30 H 0.05 0.07 0.18 -0.55 8.40 8.15 1nnoA1 ASP 30 HA 0.12 0.06 0.36 -0.75 4.63 4.42 1nnoA1 ASP 30 HB2 0.04 -0.04 0.13 -0.04 2.71 2.81 1nnoA1 ASP 30 HB3 0.05 -0.04 -0.06 -0.04 2.70 2.60 1nnoA1 MET 31 H 0.11 0.27 0.13 -0.55 8.47 8.43 1nnoA1 MET 31 HA 0.06 0.02 0.65 -0.75 4.52 4.50 1nnoA1 MET 31 HB2 0.08 -0.15 0.02 -0.04 2.15 2.05 1nnoA1 MET 31 HB3 0.10 0.12 -0.15 -0.04 2.03 2.07 1nnoA1 MET 31 HG2 0.07 0.10 0.02 -0.04 2.63 2.78 1nnoA1 MET 31 HG3 0.12 -0.03 -0.01 -0.04 2.56 2.60 1nnoA1 MET 31 HE3 0.05 -0.05 -0.25 -0.04 2.10 1.80 1nnoA1 SER 32 H 0.04 0.11 0.10 -0.55 8.46 8.16 1nnoA1 SER 32 HA 0.01 0.19 0.53 -0.75 4.49 4.47 1nnoA1 SER 32 HB2 0.01 -0.04 0.23 -0.04 3.95 4.11 1nnoA1 SER 32 HB3 0.02 0.13 0.16 -0.04 3.93 4.20 1nnoA1 GLU 33 H 0.01 0.17 0.19 -0.55 8.60 8.41 1nnoA1 GLU 33 HA -0.00 0.20 0.46 -0.75 4.29 4.20 1nnoA1 GLU 33 HB2 -0.01 0.05 0.16 -0.04 2.09 2.25 1nnoA1 GLU 33 HB3 0.01 -0.04 0.13 -0.04 1.99 2.05 1nnoA1 GLU 33 HG2 0.02 -0.00 -0.07 -0.04 2.34 2.24 1nnoA1 GLU 33 HG3 -0.01 0.06 0.09 -0.04 2.34 2.43 1nnoA1 SER 34 H 0.03 0.04 -0.07 -0.55 8.46 7.91 1nnoA1 SER 34 HA 0.03 0.18 0.53 -0.75 4.49 4.48 1nnoA1 SER 34 HB2 0.02 -0.04 0.09 -0.04 3.95 3.98 1nnoA1 SER 34 HB3 0.01 0.06 -0.10 -0.04 3.93 3.86 1nnoA1 GLU 35 H 0.04 -0.00 -0.24 -0.55 8.60 7.85 1nnoA1 GLU 35 HA 0.00 0.08 0.41 -0.75 4.29 4.03 1nnoA1 GLU 35 HB2 0.06 0.01 0.02 -0.04 2.09 2.14 1nnoA1 GLU 35 HB3 0.03 0.11 0.02 -0.04 1.99 2.12 1nnoA1 GLU 35 HG2 0.01 0.07 0.03 -0.04 2.34 2.41 1nnoA1 GLU 35 HG3 0.02 -0.11 0.05 -0.04 2.34 2.25 1nnoA1 PHE 36 H 0.17 0.33 -0.47 -0.55 8.34 7.82 1nnoA1 PHE 36 HA -0.01 0.11 0.42 -0.75 4.62 4.38 1nnoA1 PHE 36 HB2 -0.07 0.16 0.04 -0.04 3.15 3.24 1nnoA1 PHE 36 HB3 -0.03 0.05 0.10 -0.04 3.06 3.14 1nnoA1 PHE 36 HD2 -0.13 -0.01 -0.13 -0.04 7.28 6.97 1nnoA1 PHE 36 HE2 -0.10 0.03 -0.02 -0.04 7.38 7.25 1nnoA1 PHE 36 HZ -0.03 0.14 -0.00 -0.04 7.32 7.39 1nnoA1 ASN 37 H 0.15 0.43 -0.06 -0.55 8.53 8.50 1nnoA1 ASN 37 HA 0.07 0.08 0.41 -0.75 4.76 4.57 1nnoA1 ASN 37 HB2 0.05 -0.01 0.16 -0.04 2.88 3.04 1nnoA1 ASN 37 HB3 0.03 -0.02 0.02 -0.04 2.79 2.78 1nnoA1 ASN 37 HD21 0.05 -0.02 0.00 -0.04 7.03 7.02 1nnoA1 ASN 37 HD22 0.04 -0.05 -0.01 -0.04 7.74 7.67 1nnoA1 GLU 38 H -0.04 0.45 -0.35 -0.55 8.60 8.11 1nnoA1 GLU 38 HA -0.07 0.08 0.56 -0.75 4.29 4.10 1nnoA1 GLU 38 HB2 -0.04 0.04 0.09 -0.04 2.09 2.14 1nnoA1 GLU 38 HB3 -0.07 0.07 0.07 -0.04 1.99 2.03 1nnoA1 GLU 38 HG2 -0.09 -0.02 -0.10 -0.04 2.34 2.09 1nnoA1 GLU 38 HG3 -0.05 0.00 0.04 -0.04 2.34 2.29 1nnoA1 ALA 39 H -0.22 0.39 -0.19 -0.55 8.40 7.83 1nnoA1 ALA 39 HA -0.31 -0.01 0.43 -0.75 4.34 3.69 1nnoA1 ALA 39 HB3 -0.44 0.05 0.07 -0.04 1.41 1.05 1nnoA1 LYS 40 H -0.50 0.46 -0.24 -0.55 8.42 7.58 1nnoA1 LYS 40 HA -0.76 0.07 0.44 -0.75 4.32 3.32 1nnoA1 LYS 40 HB2 -0.33 0.09 0.07 -0.04 1.87 1.66 1nnoA1 LYS 40 HB3 -0.08 0.04 0.10 -0.04 1.79 1.81 1nnoA1 LYS 40 HG2 0.26 -0.03 -0.13 -0.04 1.46 1.52 1nnoA1 LYS 40 HG3 0.30 0.03 0.03 -0.04 1.46 1.78 1nnoA1 LYS 40 HD2 0.19 0.01 -0.05 -0.04 1.69 1.80 1nnoA1 LYS 40 HD3 0.31 0.01 -0.03 -0.04 1.68 1.92 1nnoA1 LYS 40 HE2 0.12 -0.02 0.00 -0.04 2.99 3.05 1nnoA1 LYS 40 HE3 0.08 0.00 -0.05 -0.04 2.99 2.99 1nnoA1 GLN 41 H -0.15 0.32 -0.36 -0.55 8.47 7.73 1nnoA1 GLN 41 HA 0.04 0.04 0.43 -0.75 4.36 4.12 1nnoA1 GLN 41 HB2 -0.02 -0.04 0.11 -0.04 2.15 2.16 1nnoA1 GLN 41 HB3 -0.06 0.14 0.29 -0.04 2.02 2.35 1nnoA1 GLN 41 HG2 -0.06 0.04 -0.62 -0.04 2.40 1.72 1nnoA1 GLN 41 HG3 -0.03 -0.04 -0.05 -0.04 2.39 2.22 1nnoA1 GLN 41 HE21 -0.06 -0.08 0.01 -0.04 6.97 6.80 1nnoA1 GLN 41 HE22 -0.07 -0.01 -0.05 -0.04 7.69 7.52 1nnoA1 ILE 42 H -0.17 0.40 -0.26 -0.55 8.25 7.66 1nnoA1 ILE 42 HA -0.14 0.06 0.47 -0.75 4.18 3.82 1nnoA1 ILE 42 HB -0.23 0.13 0.15 -0.04 1.89 1.90 1nnoA1 ILE 42 HG12 -0.14 -0.03 0.01 -0.04 1.49 1.29 1nnoA1 ILE 42 HG13 -0.13 0.10 0.06 -0.04 1.21 1.20 1nnoA1 ILE 42 HG23 -0.30 -0.02 -0.16 -0.04 0.93 0.41 1nnoA1 ILE 42 HD13 -0.14 -0.03 -0.05 -0.04 0.88 0.61 1nnoA1 TYR 43 H -0.22 0.53 -0.15 -0.55 8.29 7.90 1nnoA1 TYR 43 HA -0.32 -0.02 0.30 -0.75 4.56 3.77 1nnoA1 TYR 43 HB2 -0.47 0.14 0.13 -0.04 3.06 2.83 1nnoA1 TYR 43 HB3 -0.62 0.12 0.11 -0.04 2.98 2.55 1nnoA1 TYR 43 HD2 -0.95 0.01 -0.14 -0.04 7.15 6.03 1nnoA1 TYR 43 HE2 -0.27 0.04 -0.13 -0.04 6.85 6.45 1nnoA1 PHE 44 H 0.06 0.39 -0.31 -0.55 8.34 7.94 1nnoA1 PHE 44 HA -0.06 -0.04 0.55 -0.75 4.62 4.33 1nnoA1 PHE 44 HB2 -0.00 0.10 0.07 -0.04 3.15 3.27 1nnoA1 PHE 44 HB3 0.01 -0.01 0.03 -0.04 3.06 3.05 1nnoA1 PHE 44 HD2 0.05 0.13 0.04 -0.04 7.28 7.45 1nnoA1 PHE 44 HE2 0.03 -0.03 -0.00 -0.04 7.38 7.34 1nnoA1 PHE 44 HZ -0.01 0.13 -0.02 -0.04 7.32 7.38 1nnoA1 GLN 45 H -0.01 0.26 -0.23 -0.55 8.47 7.95 1nnoA1 GLN 45 HA 0.04 0.07 0.51 -0.75 4.36 4.22 1nnoA1 GLN 45 HB2 -0.07 0.08 0.22 -0.04 2.15 2.34 1nnoA1 GLN 45 HB3 -0.03 -0.04 -0.00 -0.04 2.02 1.90 1nnoA1 GLN 45 HG2 0.02 -0.04 0.05 -0.04 2.40 2.39 1nnoA1 GLN 45 HG3 0.02 0.11 0.09 -0.04 2.39 2.56 1nnoA1 GLN 45 HE21 -0.02 -0.07 -0.02 -0.04 6.97 6.81 1nnoA1 GLN 45 HE22 -0.01 0.06 -0.00 -0.04 7.69 7.70 1nnoA1 ARG 46 H -0.22 0.42 -0.07 -0.55 8.46 8.04 1nnoA1 ARG 46 HA -0.07 0.23 0.98 -0.75 4.34 4.73 1nnoA1 ARG 46 HB2 -0.47 0.09 0.04 -0.04 1.90 1.52 1nnoA1 ARG 46 HB3 -0.92 -0.02 -0.12 -0.04 1.80 0.70 1nnoA1 ARG 46 HG2 -0.85 -0.04 -0.07 -0.04 1.67 0.67 1nnoA1 ARG 46 HG3 -0.22 0.01 0.01 -0.04 1.67 1.43 1nnoA1 ARG 46 HD2 -0.07 0.11 -0.43 -0.04 3.22 2.78 1nnoA1 ARG 46 HD3 -0.18 -0.04 -0.11 -0.04 3.22 2.85 1nnoA1 CYS 47 H -0.43 0.36 0.10 -0.55 8.50 7.98 1nnoA1 CYS 47 HA -0.11 0.23 0.98 -0.75 4.58 4.92 1nnoA1 CYS 47 HB2 -1.55 0.12 0.12 -0.04 2.97 1.62 1nnoA1 CYS 47 HB3 -0.45 -0.03 0.01 -0.04 2.97 2.46 1nnoA1 ALA 48 H -0.59 0.62 0.24 -0.55 8.40 8.12 1nnoA1 ALA 48 HA -0.24 0.08 0.11 -0.75 4.34 3.53 1nnoA1 ALA 48 HB3 0.02 0.03 -0.02 -0.04 1.41 1.40 1nnoA1 GLY 49 H -0.01 0.18 -0.36 -0.55 8.43 7.69 1nnoA1 GLY 49 HA2 0.11 0.04 0.35 -0.51 4.01 4.00 1nnoA1 GLY 49 HA3 0.07 0.07 0.24 -0.51 4.01 3.88 1nnoA1 CYS 50 H 0.00 0.23 -0.08 -0.55 8.50 8.10 1nnoA1 CYS 50 HA -0.06 0.06 0.59 -0.75 4.58 4.42 1nnoA1 CYS 50 HB2 -0.07 0.10 0.14 -0.04 2.97 3.10 1nnoA1 CYS 50 HB3 -0.23 -0.05 -0.01 -0.04 2.97 2.64 1nnoA1 HIS 51 H 0.06 0.54 0.01 -0.55 8.41 8.47 1nnoA1 HIS 51 HA 0.05 0.07 0.57 -0.75 4.63 4.56 1nnoA1 HIS 51 HB2 -0.01 0.07 -0.07 -0.04 3.26 3.22 1nnoA1 HIS 51 HB3 0.12 -0.02 -0.00 -0.04 3.20 3.26 1nnoA1 HIS 51 HD2 -0.01 0.06 0.04 -0.04 6.97 7.02 1nnoA1 HIS 51 HE1 0.06 -0.03 -0.10 -0.04 7.75 7.63 1nnoA1 GLY 52 H 0.09 0.49 -0.21 -0.55 8.43 8.26 1nnoA1 GLY 52 HA2 0.11 0.12 0.37 -0.51 4.01 4.11 1nnoA1 GLY 52 HA3 0.13 -0.03 0.50 -0.51 4.01 4.10 1nnoA1 VAL 53 H 0.10 0.17 0.14 -0.55 8.24 8.10 1nnoA1 VAL 53 HA 0.25 0.07 0.16 -0.75 4.13 3.86 1nnoA1 VAL 53 HB -0.23 -0.05 0.12 -0.04 2.12 1.92 1nnoA1 VAL 53 HG13 -0.56 0.03 -0.09 -0.04 0.97 0.31 1nnoA1 VAL 53 HG23 0.08 0.00 0.00 -0.04 0.95 1.00 1nnoA1 LEU 54 H 0.01 -0.06 -0.17 -0.55 8.37 7.61 1nnoA1 LEU 54 HA -0.08 0.27 0.64 -0.75 4.35 4.43 1nnoA1 LEU 54 HB2 0.06 -0.12 -0.04 -0.04 1.64 1.51 1nnoA1 LEU 54 HB3 0.03 0.04 0.01 -0.04 1.64 1.68 1nnoA1 LEU 54 HG -0.24 -0.11 -0.09 -0.04 1.64 1.17 1nnoA1 LEU 54 HD13 0.31 -0.00 -0.07 -0.04 0.93 1.13 1nnoA1 LEU 54 HD23 -0.10 0.05 -0.05 -0.04 0.89 0.74 1nnoA1 ARG 55 H 0.08 0.05 -0.42 -0.55 8.46 7.61 1nnoA1 ARG 55 HA 0.13 0.27 0.23 -0.75 4.34 4.22 1nnoA1 ARG 55 HB2 -0.06 0.36 -0.04 -0.04 1.90 2.11 1nnoA1 ARG 55 HB3 -0.01 -0.22 0.07 -0.04 1.80 1.60 1nnoA1 ARG 55 HG2 0.12 0.01 -0.13 -0.04 1.67 1.63 1nnoA1 ARG 55 HG3 -0.25 0.05 -0.35 -0.04 1.67 1.07 1nnoA1 ARG 55 HD2 -0.15 0.29 0.03 -0.04 3.22 3.35 1nnoA1 ARG 55 HD3 -0.15 -0.11 -0.03 -0.04 3.22 2.90 1nnoA1 LYS 56 H 0.07 -0.00 -0.10 -0.55 8.42 7.84 1nnoA1 LYS 56 HA -0.00 0.12 0.77 -0.75 4.32 4.45 1nnoA1 LYS 56 HB2 -0.01 -0.06 -0.02 -0.04 1.87 1.73 1nnoA1 LYS 56 HB3 -0.19 0.05 0.10 -0.04 1.79 1.70 1nnoA1 LYS 56 HG2 0.01 0.06 -0.26 -0.04 1.46 1.23 1nnoA1 LYS 56 HG3 -0.02 -0.06 -0.03 -0.04 1.46 1.31 1nnoA1 LYS 56 HD2 -0.07 0.00 0.05 -0.04 1.69 1.63 1nnoA1 LYS 56 HD3 -0.04 0.01 0.06 -0.04 1.68 1.68 1nnoA1 LYS 56 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 1nnoA1 LYS 56 HE3 0.00 0.08 -0.04 -0.04 2.99 3.00 1nnoA1 GLY 57 H 0.11 0.02 -0.12 -0.55 8.43 7.90 1nnoA1 GLY 57 HA2 0.12 0.11 0.19 -0.51 4.01 3.91 1nnoA1 GLY 57 HA3 0.10 0.10 0.33 -0.51 4.01 4.02 1nnoA1 ALA 58 H 0.06 0.21 0.06 -0.55 8.40 8.18 1nnoA1 ALA 58 HA 0.33 0.06 0.69 -0.75 4.34 4.68 1nnoA1 ALA 58 HB3 0.08 0.06 0.11 -0.04 1.41 1.62 1nnoA1 THR 59 H -0.07 0.20 0.26 -0.55 8.28 8.13 1nnoA1 THR 59 HA -0.48 0.02 0.45 -0.75 4.39 3.63 1nnoA1 THR 59 HB -0.16 -0.02 0.22 -0.04 4.32 4.33 1nnoA1 THR 59 HG23 -0.18 -0.00 -0.04 -0.04 1.22 0.95 1nnoA1 GLY 60 H -0.20 0.32 -0.13 -0.55 8.43 7.87 1nnoA1 GLY 60 HA2 -0.13 0.14 0.67 -0.51 4.01 4.18 1nnoA1 GLY 60 HA3 -0.44 -0.02 0.12 -0.51 4.01 3.16 1nnoA1 LYS 61 H 0.04 0.05 0.05 -0.55 8.42 8.01 1nnoA1 LYS 61 HA 0.06 0.10 0.28 -0.75 4.32 4.01 1nnoA1 LYS 61 HB2 0.13 -0.03 -0.09 -0.04 1.87 1.84 1nnoA1 LYS 61 HB3 0.07 0.08 -0.01 -0.04 1.79 1.88 1nnoA1 LYS 61 HG2 0.04 0.03 0.03 -0.04 1.46 1.53 1nnoA1 LYS 61 HG3 0.07 -0.05 0.04 -0.04 1.46 1.48 1nnoA1 LYS 61 HD2 0.06 0.02 -0.02 -0.04 1.69 1.71 1nnoA1 LYS 61 HD3 0.04 0.01 0.01 -0.04 1.68 1.70 1nnoA1 LYS 61 HE2 0.04 0.01 0.00 -0.04 2.99 3.00 1nnoA1 LYS 61 HE3 0.06 -0.02 -0.01 -0.04 2.99 2.98 1nnoA1 PRO 62 HA 0.09 0.02 -0.04 -0.51 4.44 4.00 1nnoA1 PRO 62 HB2 0.02 -0.13 0.04 -0.04 2.28 2.16 1nnoA1 PRO 62 HB3 0.02 0.12 0.08 -0.04 2.02 2.19 1nnoA1 PRO 62 HG2 0.02 -0.06 0.10 -0.04 2.03 2.06 1nnoA1 PRO 62 HG3 0.02 0.16 0.12 -0.04 2.03 2.28 1nnoA1 PRO 62 HD2 0.05 0.02 0.17 -0.04 3.68 3.88 1nnoA1 PRO 62 HD3 0.06 0.18 0.18 -0.04 3.65 4.03 1nnoA1 LEU 63 H 0.06 0.47 0.18 -0.55 8.37 8.52 1nnoA1 LEU 63 HA -0.00 0.12 0.79 -0.75 4.35 4.50 1nnoA1 LEU 63 HB2 0.01 -0.01 0.15 -0.04 1.64 1.74 1nnoA1 LEU 63 HB3 -0.06 -0.00 0.21 -0.04 1.64 1.76 1nnoA1 LEU 63 HG 0.07 0.13 -0.13 -0.04 1.64 1.67 1nnoA1 LEU 63 HD13 -0.42 -0.03 -0.04 -0.04 0.93 0.39 1nnoA1 LEU 63 HD23 -0.00 0.03 -0.13 -0.04 0.89 0.74 1nnoA1 THR 64 H -0.01 0.03 -0.08 -0.55 8.28 7.66 1nnoA1 THR 64 HA -0.06 0.31 0.69 -0.75 4.39 4.57 1nnoA1 THR 64 HB -0.03 -0.07 0.08 -0.04 4.32 4.26 1nnoA1 THR 64 HG23 -0.02 0.09 0.02 -0.04 1.22 1.27 1nnoA1 PRO 65 HA -0.06 0.10 0.28 -0.51 4.44 4.25 1nnoA1 PRO 65 HB2 -0.05 -0.05 -0.08 -0.04 2.28 2.06 1nnoA1 PRO 65 HB3 -0.07 0.22 -0.16 -0.04 2.02 1.97 1nnoA1 PRO 65 HG2 -0.04 -0.06 -0.02 -0.04 2.03 1.87 1nnoA1 PRO 65 HG3 -0.05 0.19 -0.46 -0.04 2.03 1.67 1nnoA1 PRO 65 HD2 -0.04 0.02 0.20 -0.04 3.68 3.81 1nnoA1 PRO 65 HD3 -0.07 0.38 0.22 -0.04 3.65 4.14 1nnoA1 ASP 66 H -0.03 0.10 -0.28 -0.55 8.40 7.64 1nnoA1 ASP 66 HA -0.03 0.07 0.33 -0.75 4.63 4.25 1nnoA1 ASP 66 HB2 -0.02 0.02 0.02 -0.04 2.71 2.68 1nnoA1 ASP 66 HB3 -0.02 0.02 0.07 -0.04 2.70 2.73 1nnoA1 ILE 67 H -0.03 0.20 -0.12 -0.55 8.25 7.74 1nnoA1 ILE 67 HA -0.05 0.04 0.49 -0.75 4.18 3.91 1nnoA1 ILE 67 HB -0.03 0.09 0.10 -0.04 1.89 2.02 1nnoA1 ILE 67 HG12 -0.03 -0.02 0.01 -0.04 1.49 1.42 1nnoA1 ILE 67 HG13 -0.02 -0.11 -0.00 -0.04 1.21 1.03 1nnoA1 ILE 67 HG23 -0.04 0.01 -0.09 -0.04 0.93 0.76 1nnoA1 ILE 67 HD13 -0.00 0.00 0.02 -0.04 0.88 0.85 1nnoA1 THR 68 H -0.04 0.57 -0.11 -0.55 8.28 8.15 1nnoA1 THR 68 HA -0.05 -0.02 0.32 -0.75 4.39 3.89 1nnoA1 THR 68 HB -0.03 -0.08 -0.14 -0.04 4.32 4.03 1nnoA1 THR 68 HG23 -0.04 0.03 -0.14 -0.04 1.22 1.04 1nnoA1 GLN 69 H -0.05 0.65 -0.23 -0.55 8.47 8.30 1nnoA1 GLN 69 HA -0.04 0.00 0.59 -0.75 4.36 4.16 1nnoA1 GLN 69 HB2 -0.04 0.16 0.09 -0.04 2.15 2.31 1nnoA1 GLN 69 HB3 -0.04 -0.07 0.02 -0.04 2.02 1.89 1nnoA1 GLN 69 HG2 -0.06 -0.08 0.01 -0.04 2.40 2.23 1nnoA1 GLN 69 HG3 -0.06 0.11 0.07 -0.04 2.39 2.47 1nnoA1 GLN 69 HE21 -0.10 -0.27 -0.45 -0.04 6.97 6.11 1nnoA1 GLN 69 HE22 -0.13 0.52 -0.02 -0.04 7.69 8.02 1nnoA1 GLN 70 H -0.05 0.33 -0.28 -0.55 8.47 7.92 1nnoA1 GLN 70 HA -0.04 0.00 0.43 -0.75 4.36 4.00 1nnoA1 GLN 70 HB2 -0.04 0.05 0.17 -0.04 2.15 2.29 1nnoA1 GLN 70 HB3 -0.07 0.20 0.23 -0.04 2.02 2.34 1nnoA1 GLN 70 HG2 -0.08 -0.01 -0.22 -0.04 2.40 2.05 1nnoA1 GLN 70 HG3 -0.04 -0.06 0.04 -0.04 2.39 2.29 1nnoA1 GLN 70 HE21 -0.03 -0.04 -0.00 -0.04 6.97 6.86 1nnoA1 GLN 70 HE22 -0.03 -0.02 0.01 -0.04 7.69 7.61 1nnoA1 ARG 71 H -0.11 0.44 -0.10 -0.55 8.46 8.14 1nnoA1 ARG 71 HA -0.25 -0.02 0.44 -0.75 4.34 3.76 1nnoA1 ARG 71 HB2 -0.12 0.16 0.08 -0.04 1.90 1.98 1nnoA1 ARG 71 HB3 -0.43 -0.15 -0.01 -0.04 1.80 1.17 1nnoA1 ARG 71 HG2 -0.20 0.28 0.04 -0.04 1.67 1.74 1nnoA1 ARG 71 HG3 -0.27 -0.03 -0.06 -0.04 1.67 1.27 1nnoA1 ARG 71 HD2 -1.36 -0.07 -0.01 -0.04 3.22 1.74 1nnoA1 ARG 71 HD3 -0.39 -0.01 -0.05 -0.04 3.22 2.73 1nnoA1 GLY 72 H -0.03 0.36 -0.37 -0.55 8.43 7.84 1nnoA1 GLY 72 HA2 0.00 0.12 0.33 -0.51 4.01 3.96 1nnoA1 GLY 72 HA3 0.02 0.04 0.47 -0.51 4.01 4.03 1nnoA1 GLN 73 H 0.03 0.14 0.15 -0.55 8.47 8.24 1nnoA1 GLN 73 HA 0.04 0.16 0.34 -0.75 4.36 4.16 1nnoA1 GLN 73 HB2 0.03 0.07 0.13 -0.04 2.15 2.34 1nnoA1 GLN 73 HB3 0.03 -0.06 0.15 -0.04 2.02 2.10 1nnoA1 GLN 73 HG2 0.03 -0.01 -0.02 -0.04 2.40 2.36 1nnoA1 GLN 73 HG3 0.03 -0.04 -0.19 -0.04 2.39 2.14 1nnoA1 GLN 73 HE21 0.03 0.20 0.02 -0.04 6.97 7.18 1nnoA1 GLN 73 HE22 0.03 -0.08 -0.00 -0.04 7.69 7.60 1nnoA1 GLN 74 H 0.06 0.14 0.00 -0.55 8.47 8.12 1nnoA1 GLN 74 HA 0.05 0.05 0.42 -0.75 4.36 4.13 1nnoA1 GLN 74 HB2 0.06 0.05 0.09 -0.04 2.15 2.31 1nnoA1 GLN 74 HB3 0.05 0.03 0.01 -0.04 2.02 2.07 1nnoA1 GLN 74 HG2 0.04 -0.03 0.06 -0.04 2.40 2.43 1nnoA1 GLN 74 HG3 0.03 0.04 0.03 -0.04 2.39 2.45 1nnoA1 GLN 74 HE21 0.03 0.01 -0.05 -0.04 6.97 6.92 1nnoA1 GLN 74 HE22 0.03 -0.00 -0.04 -0.04 7.69 7.64 1nnoA1 TYR 75 H 0.18 0.25 -0.24 -0.55 8.29 7.94 1nnoA1 TYR 75 HA 0.04 0.01 0.41 -0.75 4.56 4.27 1nnoA1 TYR 75 HB2 0.02 0.03 0.11 -0.04 3.06 3.17 1nnoA1 TYR 75 HB3 0.02 0.17 -0.03 -0.04 2.98 3.10 1nnoA1 TYR 75 HD2 0.03 0.02 -0.30 -0.04 7.15 6.86 1nnoA1 TYR 75 HE2 0.03 -0.00 -0.05 -0.04 6.85 6.79 1nnoA1 LEU 76 H 0.20 0.45 -0.27 -0.55 8.37 8.21 1nnoA1 LEU 76 HA 0.22 0.01 0.34 -0.75 4.35 4.17 1nnoA1 LEU 76 HB2 0.08 0.09 0.16 -0.04 1.64 1.93 1nnoA1 LEU 76 HB3 0.07 -0.07 0.01 -0.04 1.64 1.61 1nnoA1 LEU 76 HG 0.08 0.32 0.03 -0.04 1.64 2.02 1nnoA1 LEU 76 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.82 1nnoA1 LEU 76 HD23 0.08 -0.04 -0.03 -0.04 0.89 0.85 1nnoA1 GLU 77 H 0.06 0.59 -0.07 -0.55 8.60 8.64 1nnoA1 GLU 77 HA 0.02 0.03 0.30 -0.75 4.29 3.89 1nnoA1 GLU 77 HB2 0.03 0.03 0.11 -0.04 2.09 2.22 1nnoA1 GLU 77 HB3 0.00 -0.08 -0.05 -0.04 1.99 1.83 1nnoA1 GLU 77 HG2 0.02 0.04 -0.03 -0.04 2.34 2.33 1nnoA1 GLU 77 HG3 0.03 0.23 0.03 -0.04 2.34 2.59 1nnoA1 ALA 78 H 0.03 0.59 -0.15 -0.55 8.40 8.33 1nnoA1 ALA 78 HA 0.04 -0.05 0.42 -0.75 4.34 4.00 1nnoA1 ALA 78 HB3 0.06 0.01 0.13 -0.04 1.41 1.58 1nnoA1 LEU 79 H -0.03 0.73 -0.07 -0.55 8.37 8.45 1nnoA1 LEU 79 HA 0.01 0.03 0.33 -0.75 4.35 3.97 1nnoA1 LEU 79 HB2 -0.12 0.07 0.09 -0.04 1.64 1.64 1nnoA1 LEU 79 HB3 0.11 0.03 0.07 -0.04 1.64 1.82 1nnoA1 LEU 79 HG 0.02 0.03 0.00 -0.04 1.64 1.65 1nnoA1 LEU 79 HD13 0.15 -0.01 -0.05 -0.04 0.93 0.97 1nnoA1 LEU 79 HD23 0.12 -0.01 -0.25 -0.04 0.89 0.71 1nnoA1 ILE 80 H 0.06 0.68 -0.04 -0.55 8.25 8.41 1nnoA1 ILE 80 HA 0.20 0.04 0.35 -0.75 4.18 4.01 1nnoA1 ILE 80 HB 0.04 0.08 0.09 -0.04 1.89 2.06 1nnoA1 ILE 80 HG12 0.07 -0.04 -0.01 -0.04 1.49 1.46 1nnoA1 ILE 80 HG13 0.08 0.15 0.08 -0.04 1.21 1.47 1nnoA1 ILE 80 HG23 0.11 -0.04 -0.10 -0.04 0.93 0.85 1nnoA1 ILE 80 HD13 0.01 -0.03 -0.16 -0.04 0.88 0.66 1nnoA1 THR 81 H -0.06 0.50 -0.38 -0.55 8.28 7.79 1nnoA1 THR 81 HA -0.09 -0.14 0.43 -0.75 4.39 3.84 1nnoA1 THR 81 HB -0.68 0.15 0.27 -0.04 4.32 4.02 1nnoA1 THR 81 HG23 -0.64 -0.05 -0.10 -0.04 1.22 0.38 1nnoA1 TYR 82 H -0.21 0.63 0.17 -0.55 8.29 8.33 1nnoA1 TYR 82 HA -0.03 -0.07 0.67 -0.75 4.56 4.38 1nnoA1 TYR 82 HB2 -0.04 0.16 0.07 -0.04 3.06 3.22 1nnoA1 TYR 82 HB3 -0.04 -0.05 0.11 -0.04 2.98 2.96 1nnoA1 TYR 82 HD2 -0.03 0.09 0.04 -0.04 7.15 7.21 1nnoA1 TYR 82 HE2 -0.02 -0.03 0.02 -0.04 6.85 6.78 1nnoA1 GLY 83 H 0.04 0.49 -0.11 -0.55 8.43 8.31 1nnoA1 GLY 83 HA2 0.02 0.07 0.19 -0.51 4.01 3.78 1nnoA1 GLY 83 HA3 -0.05 0.08 0.24 -0.51 4.01 3.77 1nnoA1 THR 84 H -0.02 0.70 0.32 -0.55 8.28 8.73 1nnoA1 THR 84 HA 0.00 0.17 0.62 -0.75 4.39 4.43 1nnoA1 THR 84 HB 0.01 0.01 0.14 -0.04 4.32 4.44 1nnoA1 THR 84 HG23 0.04 0.04 -0.24 -0.04 1.22 1.02 1nnoA1 PRO 85 HA -0.03 0.17 0.65 -0.51 4.44 4.72 1nnoA1 PRO 85 HB2 -0.02 0.03 0.09 -0.04 2.28 2.34 1nnoA1 PRO 85 HB3 -0.02 0.04 0.10 -0.04 2.02 2.09 1nnoA1 PRO 85 HG2 -0.01 0.04 0.03 -0.04 2.03 2.05 1nnoA1 PRO 85 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 1nnoA1 PRO 85 HD2 -0.00 0.10 0.23 -0.04 3.68 3.96 1nnoA1 PRO 85 HD3 -0.01 0.16 0.13 -0.04 3.65 3.89 1nnoA1 LEU 86 H -0.01 0.08 -0.26 -0.55 8.37 7.63 1nnoA1 LEU 86 HA -0.02 0.22 0.71 -0.75 4.35 4.50 1nnoA1 LEU 86 HB2 -0.00 -0.02 0.09 -0.04 1.64 1.66 1nnoA1 LEU 86 HB3 -0.02 0.07 0.19 -0.04 1.64 1.84 1nnoA1 LEU 86 HG -0.00 -0.08 -0.02 -0.04 1.64 1.50 1nnoA1 LEU 86 HD13 0.01 0.01 0.02 -0.04 0.93 0.92 1nnoA1 LEU 86 HD23 -0.01 0.03 -0.04 -0.04 0.89 0.82 1nnoA1 GLY 87 H -0.04 0.23 -0.55 -0.55 8.43 7.52 1nnoA1 GLY 87 HA2 -0.06 0.02 0.25 -0.51 4.01 3.71 1nnoA1 GLY 87 HA3 -0.06 0.23 0.81 -0.51 4.01 4.49 1nnoA1 MET 88 H -0.02 0.01 -0.24 -0.55 8.47 7.67 1nnoA1 MET 88 HA 0.02 0.19 0.67 -0.75 4.52 4.65 1nnoA1 MET 88 HB2 0.08 0.01 -0.02 -0.04 2.15 2.17 1nnoA1 MET 88 HB3 0.03 -0.14 0.09 -0.04 2.03 1.97 1nnoA1 MET 88 HG2 0.12 -0.02 -0.12 -0.04 2.63 2.56 1nnoA1 MET 88 HG3 0.05 0.05 -0.20 -0.04 2.56 2.42 1nnoA1 MET 88 HE3 0.34 0.04 -0.01 -0.04 2.10 2.43 1nnoA1 PRO 89 HA -0.33 0.02 0.37 -0.51 4.44 4.00 1nnoA1 PRO 89 HB2 -1.47 -0.01 -0.09 -0.04 2.28 0.68 1nnoA1 PRO 89 HB3 -0.54 0.04 0.08 -0.04 2.02 1.56 1nnoA1 PRO 89 HG2 -0.45 -0.02 0.08 -0.04 2.03 1.60 1nnoA1 PRO 89 HG3 -0.20 0.07 0.09 -0.04 2.03 1.96 1nnoA1 PRO 89 HD2 0.05 0.03 0.31 -0.04 3.68 4.04 1nnoA1 PRO 89 HD3 -0.11 0.32 0.27 -0.04 3.65 4.09 1nnoA1 ASN 90 H -0.34 0.11 0.09 -0.55 8.53 7.85 1nnoA1 ASN 90 HA -0.15 0.19 0.25 -0.75 4.76 4.29 1nnoA1 ASN 90 HB2 -0.07 -0.19 0.21 -0.04 2.88 2.79 1nnoA1 ASN 90 HB3 -0.07 0.50 0.03 -0.04 2.79 3.21 1nnoA1 ASN 90 HD21 -0.11 0.06 0.06 -0.04 7.03 7.00 1nnoA1 ASN 90 HD22 -0.09 -0.32 0.15 -0.04 7.74 7.44 1nnoA1 TRP 91 H -0.12 0.62 0.16 -0.55 7.97 8.08 1nnoA1 TRP 91 HA -0.04 -0.03 0.32 -0.75 4.62 4.12 1nnoA1 TRP 91 HB2 -0.06 0.18 0.05 -0.04 3.23 3.36 1nnoA1 TRP 91 HB3 -0.05 -0.14 -0.01 -0.04 3.23 2.99 1nnoA1 TRP 91 HD1 -0.03 0.11 0.11 -0.04 7.22 7.37 1nnoA1 TRP 91 HE1 -0.01 -0.00 -0.01 -0.04 10.20 10.14 1nnoA1 TRP 91 HE3 -0.04 -0.11 -0.08 -0.04 7.59 7.33 1nnoA1 TRP 91 HZ2 -0.03 0.10 0.02 -0.04 7.44 7.49 1nnoA1 TRP 91 HZ3 -0.03 -0.00 -0.04 -0.04 7.13 7.01 1nnoA1 TRP 91 HH2 -0.04 0.05 0.03 -0.04 7.19 7.19 1nnoA1 GLY 92 H 0.00 0.59 0.12 -0.55 8.43 8.60 1nnoA1 GLY 92 HA2 0.01 0.21 0.70 -0.51 4.01 4.42 1nnoA1 GLY 92 HA3 -0.10 -0.04 0.31 -0.51 4.01 3.67 1nnoA1 SER 93 H -0.10 0.44 0.02 -0.55 8.46 8.27 1nnoA1 SER 93 HA -0.00 0.02 0.39 -0.75 4.49 4.14 1nnoA1 SER 93 HB2 -0.02 0.06 0.18 -0.04 3.95 4.13 1nnoA1 SER 93 HB3 0.01 0.00 0.00 -0.04 3.93 3.91 1nnoA1 SER 94 H -0.05 0.45 -0.13 -0.55 8.46 8.18 1nnoA1 SER 94 HA -0.03 0.05 0.39 -0.75 4.49 4.14 1nnoA1 SER 94 HB2 -0.06 -0.03 0.08 -0.04 3.95 3.90 1nnoA1 SER 94 HB3 -0.11 0.00 0.12 -0.04 3.93 3.90 1nnoA1 GLY 95 H 0.00 0.27 -0.86 -0.55 8.43 7.30 1nnoA1 GLY 95 HA2 0.02 0.07 0.26 -0.51 4.01 3.85 1nnoA1 GLY 95 HA3 0.01 0.02 0.37 -0.51 4.01 3.90 1nnoA1 GLU 96 H 0.09 0.13 -0.25 -0.55 8.60 8.03 1nnoA1 GLU 96 HA 0.10 0.07 0.47 -0.75 4.29 4.17 1nnoA1 GLU 96 HB2 0.14 -0.01 -0.01 -0.04 2.09 2.16 1nnoA1 GLU 96 HB3 0.53 0.01 0.05 -0.04 1.99 2.54 1nnoA1 GLU 96 HG2 0.63 -0.00 -0.04 -0.04 2.34 2.88 1nnoA1 GLU 96 HG3 0.30 -0.03 -0.03 -0.04 2.34 2.54 1nnoA1 LEU 97 H 0.14 0.65 0.08 -0.55 8.37 8.69 1nnoA1 LEU 97 HA 0.01 0.11 0.83 -0.75 4.35 4.55 1nnoA1 LEU 97 HB2 0.09 0.02 -0.09 -0.04 1.64 1.63 1nnoA1 LEU 97 HB3 -0.04 -0.10 -0.07 -0.04 1.64 1.39 1nnoA1 LEU 97 HG -0.03 0.01 -0.22 -0.04 1.64 1.37 1nnoA1 LEU 97 HD13 -0.38 -0.01 -0.14 -0.04 0.93 0.36 1nnoA1 LEU 97 HD23 -0.15 0.06 -0.05 -0.04 0.89 0.71 1nnoA1 SER 98 H -0.01 0.09 0.10 -0.55 8.46 8.09 1nnoA1 SER 98 HA 0.00 0.22 0.47 -0.75 4.49 4.43 1nnoA1 SER 98 HB2 -0.01 -0.01 0.16 -0.04 3.95 4.04 1nnoA1 SER 98 HB3 -0.01 0.17 0.12 -0.04 3.93 4.17 1nnoA1 LYS 99 H -0.01 0.22 0.17 -0.55 8.42 8.24 1nnoA1 LYS 99 HA -0.02 0.15 0.40 -0.75 4.32 4.10 1nnoA1 LYS 99 HB2 -0.01 0.09 0.12 -0.04 1.87 2.03 1nnoA1 LYS 99 HB3 -0.01 -0.03 0.11 -0.04 1.79 1.82 1nnoA1 LYS 99 HG2 -0.00 -0.02 -0.20 -0.04 1.46 1.19 1nnoA1 LYS 99 HG3 -0.01 0.03 0.03 -0.04 1.46 1.47 1nnoA1 LYS 99 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 1nnoA1 LYS 99 HD3 -0.00 0.04 -0.01 -0.04 1.68 1.67 1nnoA1 LYS 99 HE2 0.00 -0.03 -0.06 -0.04 2.99 2.86 1nnoA1 LYS 99 HE3 0.00 0.02 -0.02 -0.04 2.99 2.96 1nnoA1 GLU 100 H -0.01 0.07 -0.20 -0.55 8.60 7.91 1nnoA1 GLU 100 HA -0.01 0.12 0.37 -0.75 4.29 4.02 1nnoA1 GLU 100 HB2 -0.01 -0.04 0.04 -0.04 2.09 2.04 1nnoA1 GLU 100 HB3 -0.01 0.05 -0.03 -0.04 1.99 1.96 1nnoA1 GLU 100 HG2 -0.00 0.05 0.01 -0.04 2.34 2.36 1nnoA1 GLU 100 HG3 -0.00 0.04 0.01 -0.04 2.34 2.34 1nnoA1 GLN 101 H -0.03 0.07 -0.28 -0.55 8.47 7.69 1nnoA1 GLN 101 HA -0.05 0.08 0.44 -0.75 4.36 4.07 1nnoA1 GLN 101 HB2 -0.05 0.07 0.09 -0.04 2.15 2.21 1nnoA1 GLN 101 HB3 -0.09 0.07 -0.03 -0.04 2.02 1.93 1nnoA1 GLN 101 HG2 -0.06 0.05 0.00 -0.04 2.40 2.35 1nnoA1 GLN 101 HG3 -0.04 -0.11 0.03 -0.04 2.39 2.23 1nnoA1 GLN 101 HE21 -0.05 0.09 0.03 -0.04 6.97 7.00 1nnoA1 GLN 101 HE22 -0.06 -0.00 0.00 -0.04 7.69 7.58 1nnoA1 ILE 102 H -0.03 0.58 -0.17 -0.55 8.25 8.08 1nnoA1 ILE 102 HA -0.05 0.04 0.29 -0.75 4.18 3.71 1nnoA1 ILE 102 HB -0.02 0.05 0.04 -0.04 1.89 1.91 1nnoA1 ILE 102 HG12 0.00 -0.02 -0.15 -0.04 1.49 1.28 1nnoA1 ILE 102 HG13 -0.01 0.13 -0.22 -0.04 1.21 1.07 1nnoA1 ILE 102 HG23 -0.01 -0.00 -0.10 -0.04 0.93 0.77 1nnoA1 ILE 102 HD13 0.01 0.00 -0.27 -0.04 0.88 0.58 1nnoA1 THR 103 H -0.02 0.34 -0.54 -0.55 8.28 7.51 1nnoA1 THR 103 HA 0.01 0.04 0.45 -0.75 4.39 4.13 1nnoA1 THR 103 HB -0.00 0.15 0.16 -0.04 4.32 4.58 1nnoA1 THR 103 HG23 0.01 -0.02 -0.09 -0.04 1.22 1.08 1nnoA1 LEU 104 H -0.02 0.36 -0.15 -0.55 8.37 8.01 1nnoA1 LEU 104 HA 0.01 0.03 0.41 -0.75 4.35 4.04 1nnoA1 LEU 104 HB2 -0.06 0.13 0.17 -0.04 1.64 1.84 1nnoA1 LEU 104 HB3 -0.06 0.01 0.06 -0.04 1.64 1.61 1nnoA1 LEU 104 HG -0.02 0.16 0.10 -0.04 1.64 1.85 1nnoA1 LEU 104 HD13 -0.04 -0.03 -0.02 -0.04 0.93 0.80 1nnoA1 LEU 104 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87 1nnoA1 MET 105 H -0.04 0.50 -0.17 -0.55 8.47 8.21 1nnoA1 MET 105 HA -0.01 0.04 0.50 -0.75 4.52 4.30 1nnoA1 MET 105 HB2 -0.06 0.08 0.09 -0.04 2.15 2.22 1nnoA1 MET 105 HB3 -0.05 0.02 -0.03 -0.04 2.03 1.93 1nnoA1 MET 105 HG2 -0.13 0.11 -0.08 -0.04 2.63 2.49 1nnoA1 MET 105 HG3 -0.21 -0.01 -0.09 -0.04 2.56 2.21 1nnoA1 MET 105 HE3 -0.04 -0.01 -0.01 -0.04 2.10 2.00 1nnoA1 ALA 106 H 0.01 0.45 -0.26 -0.55 8.40 8.05 1nnoA1 ALA 106 HA 0.03 0.05 0.28 -0.75 4.34 3.95 1nnoA1 ALA 106 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 1nnoA1 LYS 107 H 0.05 0.25 -0.43 -0.55 8.42 7.73 1nnoA1 LYS 107 HA 0.08 0.06 0.50 -0.75 4.32 4.20 1nnoA1 LYS 107 HB2 0.08 0.06 0.11 -0.04 1.87 2.07 1nnoA1 LYS 107 HB3 0.15 0.03 -0.05 -0.04 1.79 1.87 1nnoA1 LYS 107 HG2 0.06 -0.06 -0.01 -0.04 1.46 1.41 1nnoA1 LYS 107 HG3 0.05 0.18 0.03 -0.04 1.46 1.68 1nnoA1 LYS 107 HD2 0.05 -0.06 -0.08 -0.04 1.69 1.56 1nnoA1 LYS 107 HD3 0.08 0.06 -0.12 -0.04 1.68 1.66 1nnoA1 LYS 107 HE2 0.04 -0.04 -0.04 -0.04 2.99 2.92 1nnoA1 LYS 107 HE3 0.03 -0.00 -0.06 -0.04 2.99 2.92 1nnoA1 TYR 108 H 0.12 0.44 -0.15 -0.55 8.29 8.15 1nnoA1 TYR 108 HA -0.09 -0.01 0.39 -0.75 4.56 4.10 1nnoA1 TYR 108 HB2 -0.22 -0.00 0.13 -0.04 3.06 2.92 1nnoA1 TYR 108 HB3 -0.16 0.07 0.22 -0.04 2.98 3.06 1nnoA1 TYR 108 HD2 -0.65 -0.02 -0.05 -0.04 7.15 6.39 1nnoA1 TYR 108 HE2 -1.14 -0.02 -0.06 -0.04 6.85 5.59 1nnoA1 ILE 109 H 0.03 0.59 -0.10 -0.55 8.25 8.23 1nnoA1 ILE 109 HA -0.31 0.11 0.39 -0.75 4.18 3.62 1nnoA1 ILE 109 HB -0.08 0.06 0.14 -0.04 1.89 1.97 1nnoA1 ILE 109 HG12 0.01 0.14 0.02 -0.04 1.49 1.61 1nnoA1 ILE 109 HG13 -0.02 0.02 -0.30 -0.04 1.21 0.87 1nnoA1 ILE 109 HG23 0.01 0.01 0.01 -0.04 0.93 0.91 1nnoA1 ILE 109 HD13 0.00 -0.05 -0.06 -0.04 0.88 0.73 1nnoA1 GLN 110 H 0.01 0.22 -1.06 -0.55 8.47 7.08 1nnoA1 GLN 110 HA -0.06 0.08 0.66 -0.75 4.36 4.29 1nnoA1 GLN 110 HB2 0.00 0.21 0.05 -0.04 2.15 2.36 1nnoA1 GLN 110 HB3 -0.08 -0.14 0.06 -0.04 2.02 1.82 1nnoA1 GLN 110 HG2 -0.03 -0.05 -0.33 -0.04 2.40 1.95 1nnoA1 GLN 110 HG3 0.00 0.35 -0.09 -0.04 2.39 2.61 1nnoA1 GLN 110 HE21 0.02 -0.23 -0.08 -0.04 6.97 6.63 1nnoA1 GLN 110 HE22 0.02 0.33 -0.18 -0.04 7.69 7.82 1nnoA1 HIS 111 H 0.02 0.47 -0.16 -0.55 8.41 8.20 1nnoA1 HIS 111 HA -0.03 0.00 0.76 -0.75 4.63 4.61 1nnoA1 HIS 111 HB2 -0.01 0.20 0.08 -0.04 3.26 3.49 1nnoA1 HIS 111 HB3 0.08 -0.03 0.10 -0.04 3.20 3.30 1nnoA1 HIS 111 HD2 0.02 -0.06 0.02 -0.04 6.97 6.90 1nnoA1 HIS 111 HE1 0.08 0.36 -0.08 -0.04 7.75 8.07 1nnoA1 THR 112 H 0.10 0.01 0.08 -0.55 8.28 7.92 1nnoA1 THR 112 HA -0.02 0.09 0.50 -0.75 4.39 4.20 1nnoA1 THR 112 HB 0.03 -0.04 0.04 -0.04 4.32 4.31 1nnoA1 THR 112 HG23 0.00 0.04 0.01 -0.04 1.22 1.23 1nnoA1 PRO 113 HA -0.21 0.09 0.44 -0.51 4.44 4.25 1nnoA1 PRO 113 HB2 -0.06 -0.07 0.09 -0.04 2.28 2.20 1nnoA1 PRO 113 HB3 -0.15 0.09 0.08 -0.04 2.02 1.99 1nnoA1 PRO 113 HG2 -0.08 0.16 0.13 -0.04 2.03 2.20 1nnoA1 PRO 113 HG3 -0.17 0.10 0.06 -0.04 2.03 1.98 1nnoA1 PRO 113 HD2 -0.03 -0.01 0.22 -0.04 3.68 3.81 1nnoA1 PRO 113 HD3 -0.07 0.13 0.30 -0.04 3.65 3.98 1nnoA1 PRO 114 HA 0.10 -0.00 0.48 -0.51 4.44 4.50 1nnoA1 PRO 114 HB2 0.19 0.02 -0.08 -0.04 2.28 2.36 1nnoA1 PRO 114 HB3 0.22 -0.04 0.06 -0.04 2.02 2.22 1nnoA1 PRO 114 HG2 0.35 -0.03 0.04 -0.04 2.03 2.34 1nnoA1 PRO 114 HG3 0.60 0.03 0.06 -0.04 2.03 2.68 1nnoA1 PRO 114 HD2 0.02 0.09 0.17 -0.04 3.68 3.92 1nnoA1 PRO 114 HD3 -0.15 0.18 0.19 -0.04 3.65 3.83 1nnoA1 GLN 115 H 0.06 0.05 0.12 -0.55 8.47 8.15 1nnoA1 GLN 115 HA 0.01 0.25 0.81 -0.75 4.36 4.67 1nnoA1 GLN 115 HB2 0.06 -0.09 0.13 -0.04 2.15 2.21 1nnoA1 GLN 115 HB3 0.10 0.03 -0.06 -0.04 2.02 2.05 1nnoA1 GLN 115 HG2 0.06 0.09 -0.09 -0.04 2.40 2.42 1nnoA1 GLN 115 HG3 0.08 -0.08 -0.01 -0.04 2.39 2.34 1nnoA1 GLN 115 HE21 0.26 -0.03 -0.00 -0.04 6.97 7.15 1nnoA1 GLN 115 HE22 0.12 -0.01 -0.02 -0.04 7.69 7.74 1nnoA1 PRO 116 HA 0.00 0.07 0.50 -0.51 4.44 4.50 1nnoA1 PRO 116 HB2 -0.15 0.02 -0.09 -0.04 2.28 2.02 1nnoA1 PRO 116 HB3 -0.22 0.01 0.04 -0.04 2.02 1.80 1nnoA1 PRO 116 HG2 -0.81 -0.04 -0.01 -0.04 2.03 1.13 1nnoA1 PRO 116 HG3 -0.22 0.07 -0.05 -0.04 2.03 1.80 1nnoA1 PRO 116 HD2 -0.19 0.03 0.16 -0.04 3.68 3.64 1nnoA1 PRO 116 HD3 -0.13 0.42 0.30 -0.04 3.65 4.20 1nnoA1 PRO 117 HA 0.19 -0.01 0.36 -0.51 4.44 4.47 1nnoA1 PRO 117 HB2 0.23 0.13 0.04 -0.04 2.28 2.64 1nnoA1 PRO 117 HB3 0.15 -0.03 0.10 -0.04 2.02 2.20 1nnoA1 PRO 117 HG2 0.29 0.06 0.00 -0.04 2.03 2.35 1nnoA1 PRO 117 HG3 0.18 0.01 0.05 -0.04 2.03 2.24 1nnoA1 PRO 117 HD2 0.13 0.07 0.14 -0.04 3.68 3.98 1nnoA1 PRO 117 HD3 0.09 0.11 0.20 -0.04 3.65 4.00 1nnoA1 GLU 118 H 0.17 0.02 0.14 -0.55 8.60 8.37 1nnoA1 GLU 118 HA 0.13 0.15 0.53 -0.75 4.29 4.35 1nnoA1 GLU 118 HB2 0.07 -0.04 0.08 -0.04 2.09 2.16 1nnoA1 GLU 118 HB3 0.03 -0.12 0.08 -0.04 1.99 1.94 1nnoA1 GLU 118 HG2 0.15 0.07 0.01 -0.04 2.34 2.52 1nnoA1 GLU 118 HG3 0.05 -0.02 0.02 -0.04 2.34 2.35 1nnoA1 TRP 119 H 0.10 0.14 -0.04 -0.55 7.97 7.62 1nnoA1 TRP 119 HA -0.00 0.02 0.53 -0.75 4.62 4.42 1nnoA1 TRP 119 HB2 0.01 0.14 -0.42 -0.04 3.23 2.92 1nnoA1 TRP 119 HB3 -0.05 0.02 0.05 -0.04 3.23 3.20 1nnoA1 TRP 119 HD1 -0.03 0.03 -0.39 -0.04 7.22 6.79 1nnoA1 TRP 119 HE1 0.01 0.41 -0.16 -0.04 10.20 10.42 1nnoA1 TRP 119 HE3 0.04 0.10 -0.09 -0.04 7.59 7.61 1nnoA1 TRP 119 HZ2 0.03 0.06 -0.09 -0.04 7.44 7.40 1nnoA1 TRP 119 HZ3 0.04 -0.03 -0.05 -0.04 7.13 7.04 1nnoA1 TRP 119 HH2 0.03 -0.01 -0.05 -0.04 7.19 7.12 1nnoA1 GLY 120 H -0.22 0.05 0.01 -0.55 8.43 7.72 1nnoA1 GLY 120 HA2 -0.05 0.29 0.75 -0.51 4.01 4.48 1nnoA1 GLY 120 HA3 -0.10 -0.01 0.36 -0.51 4.01 3.75 1nnoA1 MET 121 H -0.10 0.16 0.13 -0.55 8.47 8.12 1nnoA1 MET 121 HA -0.09 0.11 0.38 -0.75 4.52 4.17 1nnoA1 MET 121 HB2 -0.07 0.03 0.10 -0.04 2.15 2.16 1nnoA1 MET 121 HB3 -0.07 0.02 0.08 -0.04 2.03 2.01 1nnoA1 MET 121 HG2 -0.06 0.05 -0.03 -0.04 2.63 2.54 1nnoA1 MET 121 HG3 -0.06 -0.03 -0.12 -0.04 2.56 2.31 1nnoA1 MET 121 HE3 -0.08 -0.02 -0.29 -0.04 2.10 1.67 1nnoA1 PRO 122 HA -0.08 0.12 0.46 -0.51 4.44 4.42 1nnoA1 PRO 122 HB2 -0.17 -0.01 0.03 -0.04 2.28 2.08 1nnoA1 PRO 122 HB3 -0.10 0.08 0.05 -0.04 2.02 2.01 1nnoA1 PRO 122 HG2 -0.09 0.06 0.04 -0.04 2.03 2.00 1nnoA1 PRO 122 HG3 -0.07 0.08 0.04 -0.04 2.03 2.04 1nnoA1 PRO 122 HD2 -0.15 -0.01 -0.03 -0.04 3.68 3.44 1nnoA1 PRO 122 HD3 -0.09 0.09 0.13 -0.04 3.65 3.73 1nnoA1 GLU 123 H -0.42 0.08 -0.28 -0.55 8.60 7.43 1nnoA1 GLU 123 HA -0.47 0.08 0.40 -0.75 4.29 3.55 1nnoA1 GLU 123 HB2 -1.64 0.04 -0.00 -0.04 2.09 0.45 1nnoA1 GLU 123 HB3 -2.90 0.09 -0.04 -0.04 1.99 -0.90 1nnoA1 GLU 123 HG2 -0.95 0.12 -0.01 -0.04 2.34 1.46 1nnoA1 GLU 123 HG3 -0.57 0.01 -0.03 -0.04 2.34 1.70 1nnoA1 MET 124 H -0.28 0.30 -0.22 -0.55 8.47 7.72 1nnoA1 MET 124 HA 0.27 0.20 0.50 -0.75 4.52 4.73 1nnoA1 MET 124 HB2 -0.03 -0.05 0.10 -0.04 2.15 2.12 1nnoA1 MET 124 HB3 0.05 -0.04 -0.04 -0.04 2.03 1.97 1nnoA1 MET 124 HG2 0.48 0.19 0.00 -0.04 2.63 3.27 1nnoA1 MET 124 HG3 0.04 0.24 -0.17 -0.04 2.56 2.64 1nnoA1 MET 124 HE3 0.17 0.05 -0.09 -0.04 2.10 2.19 1nnoA1 ARG 125 H -0.02 0.63 -0.04 -0.55 8.46 8.47 1nnoA1 ARG 125 HA 0.27 0.06 0.58 -0.75 4.34 4.50 1nnoA1 ARG 125 HB2 0.04 0.04 0.14 -0.04 1.90 2.09 1nnoA1 ARG 125 HB3 0.19 -0.03 0.06 -0.04 1.80 1.98 1nnoA1 ARG 125 HG2 -0.02 -0.01 0.05 -0.04 1.67 1.65 1nnoA1 ARG 125 HG3 -0.03 0.13 0.08 -0.04 1.67 1.81 1nnoA1 ARG 125 HD2 -0.02 -0.03 -0.02 -0.04 3.22 3.11 1nnoA1 ARG 125 HD3 0.03 -0.04 -0.02 -0.04 3.22 3.15 1nnoA1 GLU 126 H 0.00 0.36 -0.22 -0.55 8.60 8.20 1nnoA1 GLU 126 HA 0.05 0.03 0.44 -0.75 4.29 4.05 1nnoA1 GLU 126 HB2 -0.03 -0.05 0.11 -0.04 2.09 2.08 1nnoA1 GLU 126 HB3 -0.07 0.06 0.16 -0.04 1.99 2.11 1nnoA1 GLU 126 HG2 -0.02 -0.08 -0.02 -0.04 2.34 2.18 1nnoA1 GLU 126 HG3 0.03 0.05 -0.19 -0.04 2.34 2.19 1nnoA1 SER 127 H 0.16 0.22 -0.43 -0.55 8.46 7.85 1nnoA1 SER 127 HA 0.15 0.08 0.61 -0.75 4.49 4.57 1nnoA1 SER 127 HB2 0.26 -0.10 0.06 -0.04 3.95 4.13 1nnoA1 SER 127 HB3 0.39 0.06 0.09 -0.04 3.93 4.43 1nnoA1 TRP 128 H 0.33 0.15 -0.25 -0.55 7.97 7.65 1nnoA1 TRP 128 HA 0.04 0.21 0.80 -0.75 4.62 4.92 1nnoA1 TRP 128 HB2 0.03 0.05 0.23 -0.04 3.23 3.50 1nnoA1 TRP 128 HB3 0.02 0.09 0.26 -0.04 3.23 3.55 1nnoA1 TRP 128 HD1 0.01 0.12 0.08 -0.04 7.22 7.38 1nnoA1 TRP 128 HE1 -0.01 0.50 -0.11 -0.04 10.20 10.54 1nnoA1 TRP 128 HE3 0.00 0.07 0.07 -0.04 7.59 7.69 1nnoA1 TRP 128 HZ2 -0.01 -0.08 -0.09 -0.04 7.44 7.22 1nnoA1 TRP 128 HZ3 -0.00 -0.03 0.00 -0.04 7.13 7.05 1nnoA1 TRP 128 HH2 -0.00 -0.06 -0.02 -0.04 7.19 7.07 1nnoA1 LYS 129 H 0.02 0.55 0.40 -0.55 8.42 8.84 1nnoA1 LYS 129 HA -0.47 0.12 0.75 -0.75 4.32 3.96 1nnoA1 LYS 129 HB2 -0.05 -0.06 0.00 -0.04 1.87 1.73 1nnoA1 LYS 129 HB3 -0.12 -0.05 -0.18 -0.04 1.79 1.39 1nnoA1 LYS 129 HG2 -0.10 -0.01 -0.07 -0.04 1.46 1.24 1nnoA1 LYS 129 HG3 -0.03 0.18 -0.48 -0.04 1.46 1.09 1nnoA1 LYS 129 HD2 -0.00 -0.04 -0.12 -0.04 1.69 1.49 1nnoA1 LYS 129 HD3 -0.03 -0.06 -0.10 -0.04 1.68 1.45 1nnoA1 LYS 129 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.85 1nnoA1 LYS 129 HE3 0.02 0.11 -0.10 -0.04 2.99 2.98 1nnoA1 VAL 130 H -0.41 0.23 0.07 -0.55 8.24 7.57 1nnoA1 VAL 130 HA -0.08 0.21 0.97 -0.75 4.13 4.47 1nnoA1 VAL 130 HB -0.24 -0.04 0.16 -0.04 2.12 1.96 1nnoA1 VAL 130 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.74 1nnoA1 VAL 130 HG23 -0.24 0.02 -0.03 -0.04 0.95 0.66 1nnoA1 LEU 131 H -0.03 0.31 -0.23 -0.55 8.37 7.87 1nnoA1 LEU 131 HA -0.04 0.09 0.63 -0.75 4.35 4.27 1nnoA1 LEU 131 HB2 0.01 0.02 -0.09 -0.04 1.64 1.54 1nnoA1 LEU 131 HB3 -0.00 -0.00 0.01 -0.04 1.64 1.61 1nnoA1 LEU 131 HG -0.01 -0.03 -0.32 -0.04 1.64 1.23 1nnoA1 LEU 131 HD13 0.01 -0.01 -0.17 -0.04 0.93 0.72 1nnoA1 LEU 131 HD23 -0.03 0.00 -0.17 -0.04 0.89 0.65 1nnoA1 VAL 132 H 0.00 0.46 0.04 -0.55 8.24 8.19 1nnoA1 VAL 132 HA 0.00 0.11 0.77 -0.75 4.13 4.26 1nnoA1 VAL 132 HB 0.04 -0.06 0.10 -0.04 2.12 2.15 1nnoA1 VAL 132 HG13 0.04 0.02 -0.21 -0.04 0.97 0.77 1nnoA1 VAL 132 HG23 0.02 -0.00 -0.18 -0.04 0.95 0.75 1nnoA1 LYS 133 H -0.00 0.13 0.01 -0.55 8.42 8.00 1nnoA1 LYS 133 HA 0.01 0.13 0.41 -0.75 4.32 4.11 1nnoA1 LYS 133 HB2 0.01 -0.04 0.07 -0.04 1.87 1.87 1nnoA1 LYS 133 HB3 0.01 -0.05 0.06 -0.04 1.79 1.77 1nnoA1 LYS 133 HG2 -0.02 0.04 0.04 -0.04 1.46 1.48 1nnoA1 LYS 133 HG3 -0.02 0.05 0.02 -0.04 1.46 1.46 1nnoA1 LYS 133 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 1nnoA1 LYS 133 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 1nnoA1 LYS 133 HE2 -0.04 0.01 0.01 -0.04 2.99 2.93 1nnoA1 LYS 133 HE3 -0.04 0.06 0.01 -0.04 2.99 2.98 1nnoA1 PRO 134 HA 0.05 0.13 0.42 -0.51 4.44 4.53 1nnoA1 PRO 134 HB2 0.02 -0.04 0.08 -0.04 2.28 2.31 1nnoA1 PRO 134 HB3 0.02 0.06 0.07 -0.04 2.02 2.13 1nnoA1 PRO 134 HG2 0.02 -0.00 0.04 -0.04 2.03 2.05 1nnoA1 PRO 134 HG3 0.01 0.16 0.03 -0.04 2.03 2.19 1nnoA1 PRO 134 HD2 0.02 0.04 0.19 -0.04 3.68 3.90 1nnoA1 PRO 134 HD3 0.03 0.18 0.22 -0.04 3.65 4.04 1nnoA1 GLU 135 H 0.02 0.07 -0.20 -0.55 8.60 7.94 1nnoA1 GLU 135 HA 0.03 0.12 0.39 -0.75 4.29 4.08 1nnoA1 GLU 135 HB2 0.02 0.03 0.05 -0.04 2.09 2.14 1nnoA1 GLU 135 HB3 0.02 -0.01 0.06 -0.04 1.99 2.01 1nnoA1 GLU 135 HG2 0.02 -0.01 -0.14 -0.04 2.34 2.16 1nnoA1 GLU 135 HG3 0.01 0.02 -0.08 -0.04 2.34 2.25 1nnoA1 ASP 136 H 0.03 0.34 -0.51 -0.55 8.40 7.72 1nnoA1 ASP 136 HA 0.03 0.14 0.77 -0.75 4.63 4.82 1nnoA1 ASP 136 HB2 0.02 0.05 0.01 -0.04 2.71 2.75 1nnoA1 ASP 136 HB3 0.02 -0.02 0.14 -0.04 2.70 2.80 1nnoA1 ARG 137 H 0.06 0.38 -0.34 -0.55 8.46 8.01 1nnoA1 ARG 137 HA 0.07 0.10 0.80 -0.75 4.34 4.56 1nnoA1 ARG 137 HB2 0.09 0.14 0.09 -0.04 1.90 2.17 1nnoA1 ARG 137 HB3 0.10 -0.06 0.02 -0.04 1.80 1.81 1nnoA1 ARG 137 HG2 0.08 -0.07 -0.10 -0.04 1.67 1.54 1nnoA1 ARG 137 HG3 0.07 0.19 -0.25 -0.04 1.67 1.63 1nnoA1 ARG 137 HD2 0.15 -0.02 -0.00 -0.04 3.22 3.31 1nnoA1 ARG 137 HD3 0.21 -0.12 -0.03 -0.04 3.22 3.24 1nnoA1 PRO 138 HA 0.10 -0.01 0.35 -0.51 4.44 4.37 1nnoA1 PRO 138 HB2 0.29 -0.03 -0.10 -0.04 2.28 2.40 1nnoA1 PRO 138 HB3 0.12 0.11 0.09 -0.04 2.02 2.30 1nnoA1 PRO 138 HG2 0.12 -0.08 -0.06 -0.04 2.03 1.97 1nnoA1 PRO 138 HG3 0.08 0.05 0.08 -0.04 2.03 2.20 1nnoA1 PRO 138 HD2 0.11 0.03 0.13 -0.04 3.68 3.91 1nnoA1 PRO 138 HD3 0.08 0.20 0.24 -0.04 3.65 4.13 1nnoA1 LYS 139 H 0.09 0.06 0.18 -0.55 8.42 8.20 1nnoA1 LYS 139 HA 0.22 0.20 0.72 -0.75 4.32 4.69 1nnoA1 LYS 139 HB2 0.05 -0.05 0.06 -0.04 1.87 1.90 1nnoA1 LYS 139 HB3 0.08 -0.02 0.09 -0.04 1.79 1.90 1nnoA1 LYS 139 HG2 0.08 0.07 -0.02 -0.04 1.46 1.55 1nnoA1 LYS 139 HG3 0.07 0.04 -0.02 -0.04 1.46 1.51 1nnoA1 LYS 139 HD2 0.04 -0.04 0.00 -0.04 1.69 1.65 1nnoA1 LYS 139 HD3 0.04 -0.04 0.01 -0.04 1.68 1.65 1nnoA1 LYS 139 HE2 0.04 0.02 -0.00 -0.04 2.99 3.01 1nnoA1 LYS 139 HE3 0.04 0.06 -0.01 -0.04 2.99 3.04 1nnoA1 LYS 140 H 0.04 0.08 0.05 -0.55 8.42 8.02 1nnoA1 LYS 140 HA -0.56 0.17 0.67 -0.75 4.32 3.84 1nnoA1 LYS 140 HB2 -0.27 0.02 0.05 -0.04 1.87 1.63 1nnoA1 LYS 140 HB3 -0.13 0.02 -0.13 -0.04 1.79 1.51 1nnoA1 LYS 140 HG2 -0.06 -0.13 -0.05 -0.04 1.46 1.18 1nnoA1 LYS 140 HG3 -0.13 0.09 -0.43 -0.04 1.46 0.94 1nnoA1 LYS 140 HD2 -0.10 0.04 -0.07 -0.04 1.69 1.52 1nnoA1 LYS 140 HD3 -0.06 -0.02 -0.07 -0.04 1.68 1.49 1nnoA1 LYS 140 HE2 -0.03 -0.04 -0.06 -0.04 2.99 2.82 1nnoA1 LYS 140 HE3 -0.06 0.05 -0.10 -0.04 2.99 2.85 1nnoA1 GLN 141 H -0.92 0.14 0.09 -0.55 8.47 7.23 1nnoA1 GLN 141 HA -0.52 0.05 0.58 -0.75 4.36 3.71 1nnoA1 GLN 141 HB2 -1.23 -0.03 0.14 -0.04 2.15 1.00 1nnoA1 GLN 141 HB3 -0.47 0.00 0.25 -0.04 2.02 1.76 1nnoA1 GLN 141 HG2 -0.16 -0.06 0.01 -0.04 2.40 2.14 1nnoA1 GLN 141 HG3 -0.18 0.05 0.09 -0.04 2.39 2.30 1nnoA1 GLN 141 HE21 -0.01 0.16 0.11 -0.04 6.97 7.18 1nnoA1 GLN 141 HE22 -0.02 -0.11 -0.03 -0.04 7.69 7.49 1nnoA1 LEU 142 H -0.03 0.58 0.28 -0.55 8.37 8.66 1nnoA1 LEU 142 HA -0.06 0.06 0.55 -0.75 4.35 4.15 1nnoA1 LEU 142 HB2 0.02 0.05 0.00 -0.04 1.64 1.67 1nnoA1 LEU 142 HB3 -0.00 -0.07 0.19 -0.04 1.64 1.72 1nnoA1 LEU 142 HG 0.03 0.15 0.06 -0.04 1.64 1.85 1nnoA1 LEU 142 HD13 0.03 -0.05 0.06 -0.04 0.93 0.94 1nnoA1 LEU 142 HD23 -0.02 -0.03 -0.10 -0.04 0.89 0.69 1nnoA1 ASN 143 H -0.07 0.16 -0.49 -0.55 8.53 7.58 1nnoA1 ASN 143 HA -0.01 0.14 0.74 -0.75 4.76 4.88 1nnoA1 ASN 143 HB2 0.01 -0.18 0.19 -0.04 2.88 2.86 1nnoA1 ASN 143 HB3 0.02 0.35 -0.09 -0.04 2.79 3.02 1nnoA1 ASN 143 HD21 0.08 0.22 -0.08 -0.04 7.03 7.21 1nnoA1 ASN 143 HD22 0.05 0.50 -0.36 -0.04 7.74 7.89 1nnoA1 ASP 144 H -0.00 0.17 0.13 -0.55 8.40 8.14 1nnoA1 ASP 144 HA -0.02 0.25 0.82 -0.75 4.63 4.92 1nnoA1 ASP 144 HB2 -0.00 -0.01 0.08 -0.04 2.71 2.74 1nnoA1 ASP 144 HB3 -0.01 -0.02 0.17 -0.04 2.70 2.81 1nnoA1 LEU 145 H 0.01 0.11 -0.26 -0.55 8.37 7.68 1nnoA1 LEU 145 HA 0.03 0.04 0.48 -0.75 4.35 4.14 1nnoA1 LEU 145 HB2 0.04 0.09 0.02 -0.04 1.64 1.74 1nnoA1 LEU 145 HB3 0.04 -0.04 -0.09 -0.04 1.64 1.51 1nnoA1 LEU 145 HG 0.03 -0.01 0.02 -0.04 1.64 1.64 1nnoA1 LEU 145 HD13 0.05 0.04 -0.02 -0.04 0.93 0.95 1nnoA1 LEU 145 HD23 0.04 -0.00 -0.03 -0.04 0.89 0.86 1nnoA1 ASP 146 H 0.03 0.12 0.07 -0.55 8.40 8.07 1nnoA1 ASP 146 HA 0.02 0.19 0.62 -0.75 4.63 4.70 1nnoA1 ASP 146 HB2 0.02 0.11 0.13 -0.04 2.71 2.93 1nnoA1 ASP 146 HB3 0.04 -0.09 0.21 -0.04 2.70 2.82 1nnoA1 LEU 147 H 0.05 0.49 -0.19 -0.55 8.37 8.18 1nnoA1 LEU 147 HA 0.06 -0.01 0.25 -0.75 4.35 3.90 1nnoA1 LEU 147 HB2 0.12 0.04 0.07 -0.04 1.64 1.83 1nnoA1 LEU 147 HB3 0.10 0.04 0.01 -0.04 1.64 1.75 1nnoA1 LEU 147 HG 0.09 0.11 0.04 -0.04 1.64 1.84 1nnoA1 LEU 147 HD13 0.31 0.02 -0.05 -0.04 0.93 1.17 1nnoA1 LEU 147 HD23 0.09 -0.01 -0.02 -0.04 0.89 0.91 1nnoA1 PRO 148 HA 0.13 0.05 0.45 -0.51 4.44 4.56 1nnoA1 PRO 148 HB2 0.02 -0.03 0.04 -0.04 2.28 2.27 1nnoA1 PRO 148 HB3 0.12 0.04 0.08 -0.04 2.02 2.22 1nnoA1 PRO 148 HG2 0.07 0.07 0.04 -0.04 2.03 2.17 1nnoA1 PRO 148 HG3 0.16 0.11 0.05 -0.04 2.03 2.31 1nnoA1 PRO 148 HD2 0.05 0.01 -0.14 -0.04 3.68 3.56 1nnoA1 PRO 148 HD3 0.09 0.17 0.09 -0.04 3.65 3.96 1nnoA1 ASN 149 H 0.02 0.35 -0.18 -0.55 8.53 8.17 1nnoA1 ASN 149 HA -0.08 0.09 0.95 -0.75 4.76 4.97 1nnoA1 ASN 149 HB2 0.00 0.00 0.12 -0.04 2.88 2.96 1nnoA1 ASN 149 HB3 0.04 0.01 0.16 -0.04 2.79 2.97 1nnoA1 ASN 149 HD21 0.17 0.06 -0.02 -0.04 7.03 7.20 1nnoA1 ASN 149 HD22 0.10 -0.01 0.06 -0.04 7.74 7.85 1nnoA1 LEU 150 H -0.02 0.51 -0.27 -0.55 8.37 8.04 1nnoA1 LEU 150 HA 0.07 0.02 0.60 -0.75 4.35 4.29 1nnoA1 LEU 150 HB2 0.03 0.15 0.15 -0.04 1.64 1.92 1nnoA1 LEU 150 HB3 0.01 0.00 -0.03 -0.04 1.64 1.58 1nnoA1 LEU 150 HG 0.06 -0.01 -0.08 -0.04 1.64 1.56 1nnoA1 LEU 150 HD13 0.07 -0.02 -0.19 -0.04 0.93 0.75 1nnoA1 LEU 150 HD23 0.05 0.00 -0.08 -0.04 0.89 0.82 1nnoA1 PHE 151 H 0.14 0.36 0.27 -0.55 8.34 8.55 1nnoA1 PHE 151 HA -0.13 0.19 0.70 -0.75 4.62 4.62 1nnoA1 PHE 151 HB2 -0.29 0.04 0.07 -0.04 3.15 2.93 1nnoA1 PHE 151 HB3 -0.24 -0.02 -0.20 -0.04 3.06 2.56 1nnoA1 PHE 151 HD2 -0.47 0.00 -0.24 -0.04 7.28 6.54 1nnoA1 PHE 151 HE2 -0.61 -0.01 -0.12 -0.04 7.38 6.60 1nnoA1 PHE 151 HZ -0.92 -0.04 -0.34 -0.04 7.32 5.98 1nnoA1 SER 152 H 0.09 0.42 0.02 -0.55 8.46 8.44 1nnoA1 SER 152 HA 0.08 0.27 0.93 -0.75 4.49 5.02 1nnoA1 SER 152 HB2 0.05 -0.01 -0.06 -0.04 3.95 3.89 1nnoA1 SER 152 HB3 0.12 -0.01 0.14 -0.04 3.93 4.15 1nnoA1 VAL 153 H 0.08 0.66 0.18 -0.55 8.24 8.61 1nnoA1 VAL 153 HA 0.04 0.39 0.96 -0.75 4.13 4.77 1nnoA1 VAL 153 HB 0.05 -0.07 -0.02 -0.04 2.12 2.03 1nnoA1 VAL 153 HG13 0.01 0.05 -0.30 -0.04 0.97 0.68 1nnoA1 VAL 153 HG23 0.07 -0.01 -0.20 -0.04 0.95 0.77 1nnoA1 THR 154 H -0.02 0.53 0.15 -0.55 8.28 8.39 1nnoA1 THR 154 HA -0.01 0.11 0.76 -0.75 4.39 4.50 1nnoA1 THR 154 HB -0.10 -0.23 0.28 -0.04 4.32 4.22 1nnoA1 THR 154 HG23 -0.12 0.04 0.04 -0.04 1.22 1.14 1nnoA1 LEU 155 H -0.02 0.51 0.16 -0.55 8.37 8.48 1nnoA1 LEU 155 HA -0.02 0.28 0.50 -0.75 4.35 4.36 1nnoA1 LEU 155 HB2 0.00 -0.11 0.07 -0.04 1.64 1.57 1nnoA1 LEU 155 HB3 0.01 0.04 0.10 -0.04 1.64 1.75 1nnoA1 LEU 155 HG 0.01 -0.05 -0.37 -0.04 1.64 1.19 1nnoA1 LEU 155 HD13 0.03 0.07 -0.14 -0.04 0.93 0.85 1nnoA1 LEU 155 HD23 0.02 -0.02 -0.31 -0.04 0.89 0.53 1nnoA1 ARG 156 H -0.12 0.36 -0.32 -0.55 8.46 7.83 1nnoA1 ARG 156 HA -0.17 -0.08 0.36 -0.75 4.34 3.69 1nnoA1 ARG 156 HB2 -0.23 0.13 0.16 -0.04 1.90 1.92 1nnoA1 ARG 156 HB3 -0.02 -0.10 0.19 -0.04 1.80 1.84 1nnoA1 ARG 156 HG2 -0.19 -0.06 -0.17 -0.04 1.67 1.22 1nnoA1 ARG 156 HG3 -0.19 -0.01 0.05 -0.04 1.67 1.48 1nnoA1 ARG 156 HD2 -0.21 0.04 0.00 -0.04 3.22 3.02 1nnoA1 ARG 156 HD3 0.24 -0.01 -0.01 -0.04 3.22 3.39 1nnoA1 ASP 157 H 0.02 0.22 -0.03 -0.55 8.40 8.07 1nnoA1 ASP 157 HA -0.15 0.05 0.44 -0.75 4.63 4.22 1nnoA1 ASP 157 HB2 0.11 0.02 0.00 -0.04 2.71 2.80 1nnoA1 ASP 157 HB3 0.17 0.02 0.14 -0.04 2.70 2.98 1nnoA1 ALA 158 H -0.00 0.54 -0.36 -0.55 8.40 8.03 1nnoA1 ALA 158 HA 0.09 0.15 0.72 -0.75 4.34 4.54 1nnoA1 ALA 158 HB3 0.04 0.01 0.04 -0.04 1.41 1.46 1nnoA1 GLY 159 H -0.04 0.31 -0.03 -0.55 8.43 8.12 1nnoA1 GLY 159 HA2 0.01 0.02 0.22 -0.51 4.01 3.75 1nnoA1 GLY 159 HA3 0.11 0.05 0.32 -0.51 4.01 3.99 1nnoA1 GLN 160 H -0.01 0.26 -0.02 -0.55 8.47 8.15 1nnoA1 GLN 160 HA 0.02 0.14 0.76 -0.75 4.36 4.53 1nnoA1 GLN 160 HB2 0.02 -0.06 -0.15 -0.04 2.15 1.92 1nnoA1 GLN 160 HB3 0.02 0.05 0.01 -0.04 2.02 2.06 1nnoA1 GLN 160 HG2 0.03 0.01 -0.21 -0.04 2.40 2.20 1nnoA1 GLN 160 HG3 0.04 0.20 -0.73 -0.04 2.39 1.86 1nnoA1 GLN 160 HE21 0.03 -0.03 -0.05 -0.04 6.97 6.89 1nnoA1 GLN 160 HE22 0.03 -0.04 -0.09 -0.04 7.69 7.55 1nnoA1 ILE 161 H 0.02 0.52 0.29 -0.55 8.25 8.53 1nnoA1 ILE 161 HA 0.01 0.09 0.91 -0.75 4.18 4.44 1nnoA1 ILE 161 HB 0.03 0.06 -0.09 -0.04 1.89 1.85 1nnoA1 ILE 161 HG12 0.02 0.01 -0.18 -0.04 1.49 1.30 1nnoA1 ILE 161 HG13 0.03 -0.10 -0.16 -0.04 1.21 0.93 1nnoA1 ILE 161 HG23 0.00 -0.02 -0.27 -0.04 0.93 0.60 1nnoA1 ILE 161 HD13 0.03 -0.00 -0.29 -0.04 0.88 0.58 1nnoA1 ALA 162 H 0.04 0.77 0.28 -0.55 8.40 8.94 1nnoA1 ALA 162 HA 0.04 0.27 1.09 -0.75 4.34 4.98 1nnoA1 ALA 162 HB3 0.04 -0.01 -0.10 -0.04 1.41 1.30 1nnoA1 LEU 163 H 0.05 0.61 0.28 -0.55 8.37 8.76 1nnoA1 LEU 163 HA 0.07 0.39 1.01 -0.75 4.35 5.06 1nnoA1 LEU 163 HB2 0.05 -0.05 0.22 -0.04 1.64 1.82 1nnoA1 LEU 163 HB3 0.06 -0.03 0.03 -0.04 1.64 1.66 1nnoA1 LEU 163 HG 0.04 -0.02 -0.18 -0.04 1.64 1.44 1nnoA1 LEU 163 HD13 0.04 0.01 -0.10 -0.04 0.93 0.83 1nnoA1 LEU 163 HD23 0.04 0.02 -0.11 -0.04 0.89 0.79 1nnoA1 VAL 164 H 0.10 0.59 0.23 -0.55 8.24 8.61 1nnoA1 VAL 164 HA 0.10 0.21 0.98 -0.75 4.13 4.66 1nnoA1 VAL 164 HB 0.08 -0.04 -0.06 -0.04 2.12 2.05 1nnoA1 VAL 164 HG13 0.25 0.02 -0.46 -0.04 0.97 0.75 1nnoA1 VAL 164 HG23 0.10 0.02 -0.31 -0.04 0.95 0.72 1nnoA1 ASP 165 H 0.11 0.58 0.20 -0.55 8.40 8.75 1nnoA1 ASP 165 HA 0.12 0.06 0.52 -0.75 4.63 4.57 1nnoA1 ASP 165 HB2 0.08 0.12 0.11 -0.04 2.71 2.97 1nnoA1 ASP 165 HB3 0.10 -0.11 0.19 -0.04 2.70 2.84 1nnoA1 GLY 166 H 0.18 0.41 0.26 -0.55 8.43 8.74 1nnoA1 GLY 166 HA2 0.30 0.07 0.28 -0.51 4.01 4.15 1nnoA1 GLY 166 HA3 0.28 0.10 0.40 -0.51 4.01 4.28 1nnoA1 ASP 167 H 0.14 0.02 -0.13 -0.55 8.40 7.89 1nnoA1 ASP 167 HA 0.14 0.20 0.69 -0.75 4.63 4.91 1nnoA1 ASP 167 HB2 0.08 -0.05 0.08 -0.04 2.71 2.77 1nnoA1 ASP 167 HB3 0.06 0.07 -0.01 -0.04 2.70 2.78 1nnoA1 SER 168 H 0.10 -0.03 -0.10 -0.55 8.46 7.88 1nnoA1 SER 168 HA 0.04 0.20 0.63 -0.75 4.49 4.61 1nnoA1 SER 168 HB2 0.04 0.07 0.06 -0.04 3.95 4.07 1nnoA1 SER 168 HB3 0.05 -0.01 0.05 -0.04 3.93 3.97 1nnoA1 LYS 169 H 0.16 0.45 -0.16 -0.55 8.42 8.31 1nnoA1 LYS 169 HA 0.18 0.05 0.15 -0.75 4.32 3.95 1nnoA1 LYS 169 HB2 -0.03 0.30 -0.15 -0.04 1.87 1.95 1nnoA1 LYS 169 HB3 -0.07 -0.05 0.16 -0.04 1.79 1.79 1nnoA1 LYS 169 HG2 -0.22 -0.05 -0.14 -0.04 1.46 1.01 1nnoA1 LYS 169 HG3 -0.38 -0.06 -0.10 -0.04 1.46 0.88 1nnoA1 LYS 169 HD2 0.15 0.12 -0.24 -0.04 1.69 1.69 1nnoA1 LYS 169 HD3 0.01 0.08 -0.52 -0.04 1.68 1.20 1nnoA1 LYS 169 HE2 -0.18 -0.05 -0.15 -0.04 2.99 2.56 1nnoA1 LYS 169 HE3 -0.38 -0.10 -0.10 -0.04 2.99 2.37 1nnoA1 LYS 170 H 0.08 -0.03 -0.20 -0.55 8.42 7.72 1nnoA1 LYS 170 HA 0.04 0.25 0.91 -0.75 4.32 4.77 1nnoA1 LYS 170 HB2 0.04 -0.10 -0.06 -0.04 1.87 1.71 1nnoA1 LYS 170 HB3 0.03 0.09 -0.02 -0.04 1.79 1.85 1nnoA1 LYS 170 HG2 0.02 0.05 -0.06 -0.04 1.46 1.42 1nnoA1 LYS 170 HG3 0.02 0.13 -0.37 -0.04 1.46 1.20 1nnoA1 LYS 170 HD2 0.03 -0.09 -0.06 -0.04 1.69 1.53 1nnoA1 LYS 170 HD3 0.02 0.01 -0.03 -0.04 1.68 1.64 1nnoA1 LYS 170 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 1nnoA1 LYS 170 HE3 0.01 0.13 -0.02 -0.04 2.99 3.07 1nnoA1 ILE 171 H 0.04 0.19 0.09 -0.55 8.25 8.03 1nnoA1 ILE 171 HA 0.07 0.08 0.57 -0.75 4.18 4.14 1nnoA1 ILE 171 HB 0.04 0.01 0.08 -0.04 1.89 1.97 1nnoA1 ILE 171 HG12 0.06 0.00 -0.18 -0.04 1.49 1.33 1nnoA1 ILE 171 HG13 0.05 0.02 -0.08 -0.04 1.21 1.16 1nnoA1 ILE 171 HG23 0.04 0.00 -0.25 -0.04 0.93 0.68 1nnoA1 ILE 171 HD13 0.04 0.01 -0.18 -0.04 0.88 0.70 1nnoA1 VAL 172 H 0.06 0.72 0.44 -0.55 8.24 8.90 1nnoA1 VAL 172 HA 0.04 0.11 0.69 -0.75 4.13 4.23 1nnoA1 VAL 172 HB 0.05 0.06 0.10 -0.04 2.12 2.29 1nnoA1 VAL 172 HG13 0.04 -0.01 0.01 -0.04 0.97 0.97 1nnoA1 VAL 172 HG23 0.06 -0.02 0.00 -0.04 0.95 0.95 1nnoA1 LYS 173 H 0.04 0.18 0.13 -0.55 8.42 8.22 1nnoA1 LYS 173 HA 0.03 0.09 0.46 -0.75 4.32 4.15 1nnoA1 LYS 173 HB2 0.04 0.19 -0.26 -0.04 1.87 1.79 1nnoA1 LYS 173 HB3 0.04 -0.10 -0.10 -0.04 1.79 1.58 1nnoA1 LYS 173 HG2 0.03 0.13 -0.12 -0.04 1.46 1.46 1nnoA1 LYS 173 HG3 0.03 0.02 -0.25 -0.04 1.46 1.23 1nnoA1 LYS 173 HD2 0.03 -0.03 0.09 -0.04 1.69 1.74 1nnoA1 LYS 173 HD3 0.03 -0.00 0.00 -0.04 1.68 1.67 1nnoA1 LYS 173 HE2 0.03 0.05 -0.01 -0.04 2.99 3.02 1nnoA1 LYS 173 HE3 0.03 -0.05 -0.02 -0.04 2.99 2.91 1nnoA1 VAL 174 H 0.03 0.27 0.12 -0.55 8.24 8.12 1nnoA1 VAL 174 HA 0.03 0.25 0.99 -0.75 4.13 4.66 1nnoA1 VAL 174 HB 0.03 -0.02 0.11 -0.04 2.12 2.20 1nnoA1 VAL 174 HG13 0.03 0.03 -0.11 -0.04 0.97 0.88 1nnoA1 VAL 174 HG23 0.03 -0.02 -0.16 -0.04 0.95 0.76 1nnoA1 ILE 175 H 0.03 0.47 0.20 -0.55 8.25 8.40 1nnoA1 ILE 175 HA 0.03 0.16 0.95 -0.75 4.18 4.57 1nnoA1 ILE 175 HB 0.03 -0.05 -0.08 -0.04 1.89 1.74 1nnoA1 ILE 175 HG12 0.03 0.10 -0.25 -0.04 1.49 1.32 1nnoA1 ILE 175 HG13 0.03 -0.09 -0.34 -0.04 1.21 0.77 1nnoA1 ILE 175 HG23 0.03 0.04 -0.09 -0.04 0.93 0.88 1nnoA1 ILE 175 HD13 0.03 -0.01 -0.21 -0.04 0.88 0.65 1nnoA1 ASP 176 H 0.03 0.12 0.14 -0.55 8.40 8.15 1nnoA1 ASP 176 HA 0.03 0.18 0.66 -0.75 4.63 4.75 1nnoA1 ASP 176 HB2 0.03 -0.07 0.16 -0.04 2.71 2.78 1nnoA1 ASP 176 HB3 0.03 0.12 0.03 -0.04 2.70 2.84 1nnoA1 THR 177 H 0.03 0.71 0.24 -0.55 8.28 8.72 1nnoA1 THR 177 HA 0.03 0.15 0.71 -0.75 4.39 4.52 1nnoA1 THR 177 HB 0.01 -0.17 -0.03 -0.04 4.32 4.09 1nnoA1 THR 177 HG23 0.02 0.04 -0.38 -0.04 1.22 0.86 1nnoA1 GLY 178 H 0.02 0.06 -0.04 -0.55 8.43 7.92 1nnoA1 GLY 178 HA2 0.06 0.18 0.67 -0.51 4.01 4.41 1nnoA1 GLY 178 HA3 0.03 -0.05 0.28 -0.51 4.01 3.77 1nnoA1 TYR 179 H 0.17 0.10 0.12 -0.55 8.29 8.12 1nnoA1 TYR 179 HA 0.02 0.06 0.32 -0.75 4.56 4.21 1nnoA1 TYR 179 HB2 0.02 0.05 0.11 -0.04 3.06 3.20 1nnoA1 TYR 179 HB3 0.02 -0.05 0.10 -0.04 2.98 3.00 1nnoA1 TYR 179 HD2 0.04 0.01 -0.08 -0.04 7.15 7.07 1nnoA1 TYR 179 HE2 0.06 0.10 0.01 -0.04 6.85 6.97 1nnoA1 ALA 180 H -0.69 0.29 0.27 -0.55 8.40 7.73 1nnoA1 ALA 180 HA -0.30 0.01 0.49 -0.75 4.34 3.78 1nnoA1 ALA 180 HB3 -0.36 0.01 0.01 -0.04 1.41 1.03 1nnoA1 VAL 181 H -0.10 0.07 0.00 -0.55 8.24 7.66 1nnoA1 VAL 181 HA -0.02 0.02 0.43 -0.75 4.13 3.81 1nnoA1 VAL 181 HB -0.04 -0.07 0.02 -0.04 2.12 1.98 1nnoA1 VAL 181 HG13 -0.02 -0.02 -0.26 -0.04 0.97 0.63 1nnoA1 VAL 181 HG23 -0.02 0.03 -0.27 -0.04 0.95 0.65 1nnoA1 HIS 182 H 0.06 0.48 0.34 -0.55 8.41 8.74 1nnoA1 HIS 182 HA -0.02 0.10 0.70 -0.75 4.63 4.65 1nnoA1 HIS 182 HB2 -0.05 0.03 0.16 -0.04 3.26 3.35 1nnoA1 HIS 182 HB3 -0.05 0.15 0.15 -0.04 3.20 3.41 1nnoA1 HIS 182 HD2 0.06 -0.01 -0.03 -0.04 6.97 6.95 1nnoA1 HIS 182 HE1 0.11 -0.02 0.03 -0.04 7.75 7.82 1nnoA1 ILE 183 H -0.00 0.20 0.21 -0.55 8.25 8.11 1nnoA1 ILE 183 HA -0.09 0.17 0.75 -0.75 4.18 4.26 1nnoA1 ILE 183 HB -0.45 0.04 0.17 -0.04 1.89 1.61 1nnoA1 ILE 183 HG12 -0.04 0.16 0.09 -0.04 1.49 1.66 1nnoA1 ILE 183 HG13 -0.16 -0.06 -0.17 -0.04 1.21 0.77 1nnoA1 ILE 183 HG23 0.16 -0.01 -0.09 -0.04 0.93 0.95 1nnoA1 ILE 183 HD13 -0.11 -0.06 0.09 -0.04 0.88 0.76 1nnoA1 SER 184 H -1.61 0.25 0.19 -0.55 8.46 6.74 1nnoA1 SER 184 HA -0.24 0.25 0.90 -0.75 4.49 4.64 1nnoA1 SER 184 HB2 -0.41 -0.01 0.03 -0.04 3.95 3.51 1nnoA1 SER 184 HB3 -0.15 -0.01 -0.05 -0.04 3.93 3.67 1nnoA1 ARG 185 H -0.15 0.66 0.30 -0.55 8.46 8.72 1nnoA1 ARG 185 HA -0.14 0.14 0.69 -0.75 4.34 4.27 1nnoA1 ARG 185 HB2 -0.11 -0.04 -0.08 -0.04 1.90 1.63 1nnoA1 ARG 185 HB3 -0.07 0.00 -0.00 -0.04 1.80 1.69 1nnoA1 ARG 185 HG2 -0.21 -0.08 -0.39 -0.04 1.67 0.95 1nnoA1 ARG 185 HG3 -0.11 0.23 0.01 -0.04 1.67 1.76 1nnoA1 ARG 185 HD2 -0.05 -0.03 0.18 -0.04 3.22 3.28 1nnoA1 ARG 185 HD3 -0.15 0.09 0.34 -0.04 3.22 3.46 1nnoA1 MET 186 H -0.04 0.24 0.07 -0.55 8.47 8.19 1nnoA1 MET 186 HA -0.02 0.20 1.00 -0.75 4.52 4.95 1nnoA1 MET 186 HB2 -0.03 0.03 0.01 -0.04 2.15 2.11 1nnoA1 MET 186 HB3 -0.03 0.08 0.02 -0.04 2.03 2.05 1nnoA1 MET 186 HG2 -0.01 -0.04 -0.16 -0.04 2.63 2.37 1nnoA1 MET 186 HG3 -0.01 0.04 -0.00 -0.04 2.56 2.55 1nnoA1 MET 186 HE3 -0.02 -0.01 -0.33 -0.04 2.10 1.71 1nnoA1 SER 187 H 0.00 0.43 0.26 -0.55 8.46 8.60 1nnoA1 SER 187 HA 0.00 0.12 0.58 -0.75 4.49 4.44 1nnoA1 SER 187 HB2 0.03 -0.02 0.21 -0.04 3.95 4.12 1nnoA1 SER 187 HB3 0.06 0.17 0.15 -0.04 3.93 4.27 1nnoA1 ALA 188 H -0.00 0.13 0.21 -0.55 8.40 8.19 1nnoA1 ALA 188 HA -0.05 0.24 0.45 -0.75 4.34 4.23 1nnoA1 ALA 188 HB3 0.00 0.00 0.16 -0.04 1.41 1.54 1nnoA1 SER 189 H -0.01 -0.05 -0.25 -0.55 8.46 7.60 1nnoA1 SER 189 HA 0.01 0.21 0.61 -0.75 4.49 4.57 1nnoA1 SER 189 HB2 -0.03 0.08 0.05 -0.04 3.95 4.01 1nnoA1 SER 189 HB3 -0.02 0.01 0.01 -0.04 3.93 3.88 1nnoA1 GLY 190 H -0.04 0.27 -0.32 -0.55 8.43 7.80 1nnoA1 GLY 190 HA2 -0.02 0.09 0.21 -0.51 4.01 3.78 1nnoA1 GLY 190 HA3 0.04 0.13 0.40 -0.51 4.01 4.07 1nnoA1 ARG 191 H -0.18 -0.10 -0.24 -0.55 8.46 7.40 1nnoA1 ARG 191 HA -0.38 0.21 0.71 -0.75 4.34 4.12 1nnoA1 ARG 191 HB2 -1.12 0.10 -0.10 -0.04 1.90 0.74 1nnoA1 ARG 191 HB3 -0.72 -0.06 0.02 -0.04 1.80 1.00 1nnoA1 ARG 191 HG2 -1.64 -0.02 -0.29 -0.04 1.67 -0.32 1nnoA1 ARG 191 HG3 -1.79 -0.09 -0.02 -0.04 1.67 -0.27 1nnoA1 ARG 191 HD2 -2.68 0.05 -0.11 -0.04 3.22 0.44 1nnoA1 ARG 191 HD3 -1.08 0.02 -0.07 -0.04 3.22 2.05 1nnoA1 TYR 192 H -0.09 -0.07 0.10 -0.55 8.29 7.68 1nnoA1 TYR 192 HA -0.11 0.36 1.09 -0.75 4.56 5.15 1nnoA1 TYR 192 HB2 -0.10 -0.12 0.10 -0.04 3.06 2.90 1nnoA1 TYR 192 HB3 -0.08 0.11 -0.08 -0.04 2.98 2.89 1nnoA1 TYR 192 HD2 -0.13 -0.05 -0.14 -0.04 7.15 6.79 1nnoA1 TYR 192 HE2 -0.14 0.02 -0.05 -0.04 6.85 6.64 1nnoA1 LEU 193 H 0.06 0.67 0.34 -0.55 8.37 8.89 1nnoA1 LEU 193 HA 0.00 0.15 0.78 -0.75 4.35 4.53 1nnoA1 LEU 193 HB2 0.01 0.02 0.01 -0.04 1.64 1.64 1nnoA1 LEU 193 HB3 0.02 -0.05 -0.04 -0.04 1.64 1.53 1nnoA1 LEU 193 HG 0.01 -0.01 -0.12 -0.04 1.64 1.48 1nnoA1 LEU 193 HD13 0.02 -0.01 -0.18 -0.04 0.93 0.72 1nnoA1 LEU 193 HD23 -0.03 0.03 -0.16 -0.04 0.89 0.70 1nnoA1 LEU 194 H -0.03 0.72 0.29 -0.55 8.37 8.79 1nnoA1 LEU 194 HA -0.02 0.29 1.03 -0.75 4.35 4.90 1nnoA1 LEU 194 HB2 -0.06 0.03 0.03 -0.04 1.64 1.60 1nnoA1 LEU 194 HB3 -0.05 0.01 -0.12 -0.04 1.64 1.43 1nnoA1 LEU 194 HG -0.01 -0.08 -0.49 -0.04 1.64 1.03 1nnoA1 LEU 194 HD13 -0.04 -0.01 -0.29 -0.04 0.93 0.55 1nnoA1 LEU 194 HD23 -0.05 0.02 -0.17 -0.04 0.89 0.66 1nnoA1 VAL 195 H -0.02 0.58 0.27 -0.55 8.24 8.52 1nnoA1 VAL 195 HA -0.08 0.31 0.98 -0.75 4.13 4.59 1nnoA1 VAL 195 HB -0.03 0.01 -0.04 -0.04 2.12 2.03 1nnoA1 VAL 195 HG13 -0.03 -0.01 -0.21 -0.04 0.97 0.68 1nnoA1 VAL 195 HG23 -0.00 0.01 -0.09 -0.04 0.95 0.83 1nnoA1 ILE 196 H -0.05 0.39 0.16 -0.55 8.25 8.19 1nnoA1 ILE 196 HA -0.03 0.26 0.86 -0.75 4.18 4.52 1nnoA1 ILE 196 HB -0.05 -0.00 -0.29 -0.04 1.89 1.50 1nnoA1 ILE 196 HG12 -0.05 0.20 -0.43 -0.04 1.49 1.17 1nnoA1 ILE 196 HG13 -0.04 -0.01 -0.45 -0.04 1.21 0.67 1nnoA1 ILE 196 HG23 -0.07 -0.01 -0.27 -0.04 0.93 0.53 1nnoA1 ILE 196 HD13 -0.07 -0.02 -0.28 -0.04 0.88 0.46 1nnoA1 GLY 197 H -0.01 0.62 0.17 -0.55 8.43 8.66 1nnoA1 GLY 197 HA2 0.00 0.11 0.52 -0.51 4.01 4.12 1nnoA1 GLY 197 HA3 0.01 -0.07 0.16 -0.51 4.01 3.60 1nnoA1 ARG 198 H 0.04 0.76 0.26 -0.55 8.46 8.96 1nnoA1 ARG 198 HA -0.04 0.34 0.60 -0.75 4.34 4.49 1nnoA1 ARG 198 HB2 0.04 -0.05 0.23 -0.04 1.90 2.08 1nnoA1 ARG 198 HB3 0.11 0.06 0.23 -0.04 1.80 2.16 1nnoA1 ARG 198 HG2 0.10 0.25 0.09 -0.04 1.67 2.08 1nnoA1 ARG 198 HG3 0.16 -0.08 -0.09 -0.04 1.67 1.63 1nnoA1 ARG 198 HD2 0.26 -0.05 -0.03 -0.04 3.22 3.35 1nnoA1 ARG 198 HD3 0.17 -0.02 -0.02 -0.04 3.22 3.31 1nnoA1 ASP 199 H 0.03 0.02 -0.41 -0.55 8.40 7.49 1nnoA1 ASP 199 HA -0.03 0.37 0.68 -0.75 4.63 4.90 1nnoA1 ASP 199 HB2 -0.04 0.09 0.17 -0.04 2.71 2.89 1nnoA1 ASP 199 HB3 0.04 0.01 0.09 -0.04 2.70 2.80 1nnoA1 ALA 200 H -0.06 0.38 -0.66 -0.55 8.40 7.52 1nnoA1 ALA 200 HA -0.08 0.06 0.01 -0.75 4.34 3.58 1nnoA1 ALA 200 HB3 -0.19 0.12 -0.37 -0.04 1.41 0.93 1nnoA1 ARG 201 H -0.03 -0.06 -0.39 -0.55 8.46 7.43 1nnoA1 ARG 201 HA -0.00 0.34 0.87 -0.75 4.34 4.79 1nnoA1 ARG 201 HB2 -0.00 0.08 -0.02 -0.04 1.90 1.92 1nnoA1 ARG 201 HB3 0.01 -0.23 0.08 -0.04 1.80 1.62 1nnoA1 ARG 201 HG2 0.03 -0.02 -0.39 -0.04 1.67 1.25 1nnoA1 ARG 201 HG3 0.04 0.11 -0.09 -0.04 1.67 1.69 1nnoA1 ARG 201 HD2 0.04 0.05 -0.12 -0.04 3.22 3.14 1nnoA1 ARG 201 HD3 0.04 -0.12 -0.17 -0.04 3.22 2.93 1nnoA1 ILE 202 H 0.02 0.75 0.38 -0.55 8.25 8.85 1nnoA1 ILE 202 HA -0.01 0.20 1.02 -0.75 4.18 4.63 1nnoA1 ILE 202 HB 0.02 -0.04 0.01 -0.04 1.89 1.84 1nnoA1 ILE 202 HG12 -0.04 -0.00 -0.21 -0.04 1.49 1.20 1nnoA1 ILE 202 HG13 -0.02 0.06 -0.22 -0.04 1.21 0.99 1nnoA1 ILE 202 HG23 -0.02 0.00 -0.31 -0.04 0.93 0.57 1nnoA1 ILE 202 HD13 -0.04 -0.01 -0.20 -0.04 0.88 0.59 1nnoA1 ASP 203 H -0.00 0.64 0.30 -0.55 8.40 8.80 1nnoA1 ASP 203 HA 0.03 0.27 1.06 -0.75 4.63 5.24 1nnoA1 ASP 203 HB2 0.01 -0.08 0.03 -0.04 2.71 2.63 1nnoA1 ASP 203 HB3 0.02 0.00 -0.08 -0.04 2.70 2.60 1nnoA1 MET 204 H 0.03 0.69 0.32 -0.55 8.47 8.96 1nnoA1 MET 204 HA 0.02 0.26 0.89 -0.75 4.52 4.94 1nnoA1 MET 204 HB2 -0.02 0.01 -0.12 -0.04 2.15 1.98 1nnoA1 MET 204 HB3 0.01 -0.07 0.10 -0.04 2.03 2.04 1nnoA1 MET 204 HG2 -0.00 -0.07 -0.27 -0.04 2.63 2.24 1nnoA1 MET 204 HG3 -0.07 0.01 -0.12 -0.04 2.56 2.34 1nnoA1 MET 204 HE3 -0.79 0.01 -0.09 -0.04 2.10 1.19 1nnoA1 ILE 205 H 0.07 0.71 0.27 -0.55 8.25 8.76 1nnoA1 ILE 205 HA 0.07 0.18 0.97 -0.75 4.18 4.65 1nnoA1 ILE 205 HB 0.04 -0.06 0.00 -0.04 1.89 1.83 1nnoA1 ILE 205 HG12 0.04 0.01 -0.35 -0.04 1.49 1.15 1nnoA1 ILE 205 HG13 0.03 -0.06 -0.60 -0.04 1.21 0.55 1nnoA1 ILE 205 HG23 0.04 -0.00 -0.48 -0.04 0.93 0.45 1nnoA1 ILE 205 HD13 0.03 0.00 -0.25 -0.04 0.88 0.61 1nnoA1 ASP 206 H 0.08 0.68 0.31 -0.55 8.40 8.92 1nnoA1 ASP 206 HA -0.21 0.09 0.73 -0.75 4.63 4.48 1nnoA1 ASP 206 HB2 0.11 0.08 0.12 -0.04 2.71 2.97 1nnoA1 ASP 206 HB3 0.04 -0.01 0.23 -0.04 2.70 2.93 1nnoA1 LEU 207 H -0.22 0.64 0.32 -0.55 8.37 8.56 1nnoA1 LEU 207 HA 0.05 0.08 0.56 -0.75 4.35 4.29 1nnoA1 LEU 207 HB2 -0.01 0.19 0.17 -0.04 1.64 1.94 1nnoA1 LEU 207 HB3 0.10 -0.08 0.12 -0.04 1.64 1.74 1nnoA1 LEU 207 HG -0.02 0.05 -0.07 -0.04 1.64 1.55 1nnoA1 LEU 207 HD13 0.02 0.00 -0.12 -0.04 0.93 0.79 1nnoA1 LEU 207 HD23 0.03 -0.02 -0.14 -0.04 0.89 0.72 1nnoA1 TRP 208 H 0.06 -0.02 -0.25 -0.55 7.97 7.21 1nnoA1 TRP 208 HA -0.04 0.16 0.75 -0.75 4.62 4.73 1nnoA1 TRP 208 HB2 -0.10 0.00 -0.04 -0.04 3.23 3.05 1nnoA1 TRP 208 HB3 -0.05 0.07 -0.14 -0.04 3.23 3.07 1nnoA1 TRP 208 HD1 -0.07 0.05 -0.39 -0.04 7.22 6.78 1nnoA1 TRP 208 HE1 -0.04 0.06 -0.10 -0.04 10.20 10.08 1nnoA1 TRP 208 HE3 -0.05 0.11 -0.52 -0.04 7.59 7.10 1nnoA1 TRP 208 HZ2 -0.02 0.03 -0.07 -0.04 7.44 7.34 1nnoA1 TRP 208 HZ3 -0.02 0.20 -0.26 -0.04 7.13 7.01 1nnoA1 TRP 208 HH2 -0.01 0.02 -0.05 -0.04 7.19 7.10 1nnoA1 ALA 209 H 0.12 0.02 -0.20 -0.55 8.40 7.79 1nnoA1 ALA 209 HA 0.09 0.03 0.35 -0.75 4.34 4.06 1nnoA1 ALA 209 HB3 0.06 0.03 0.06 -0.04 1.41 1.52 1nnoA1 LYS 210 H 0.04 0.09 0.13 -0.55 8.42 8.12 1nnoA1 LYS 210 HA 0.02 0.19 0.33 -0.75 4.32 4.11 1nnoA1 LYS 210 HB2 0.03 -0.06 0.14 -0.04 1.87 1.93 1nnoA1 LYS 210 HB3 0.02 0.01 0.02 -0.04 1.79 1.80 1nnoA1 LYS 210 HG2 0.02 -0.05 0.15 -0.04 1.46 1.55 1nnoA1 LYS 210 HG3 0.02 -0.02 0.08 -0.04 1.46 1.50 1nnoA1 LYS 210 HD2 0.01 -0.04 0.08 -0.04 1.69 1.70 1nnoA1 LYS 210 HD3 0.01 0.22 0.17 -0.04 1.68 2.04 1nnoA1 LYS 210 HE2 0.00 0.00 0.07 -0.04 2.99 3.03 1nnoA1 LYS 210 HE3 0.01 -0.02 0.09 -0.04 2.99 3.02 1nnoA1 GLU 211 H 0.04 0.13 -0.30 -0.55 8.60 7.92 1nnoA1 GLU 211 HA 0.04 0.17 0.66 -0.75 4.29 4.40 1nnoA1 GLU 211 HB2 0.03 -0.09 -0.03 -0.04 2.09 1.96 1nnoA1 GLU 211 HB3 0.03 0.07 -0.11 -0.04 1.99 1.94 1nnoA1 GLU 211 HG2 0.03 0.08 0.01 -0.04 2.34 2.42 1nnoA1 GLU 211 HG3 0.02 -0.07 -0.22 -0.04 2.34 2.03 1nnoA1 PRO 212 HA 0.05 0.31 0.47 -0.51 4.44 4.76 1nnoA1 PRO 212 HB2 0.04 -0.06 0.04 -0.04 2.28 2.27 1nnoA1 PRO 212 HB3 0.04 -0.00 -0.07 -0.04 2.02 1.95 1nnoA1 PRO 212 HG2 0.05 -0.06 0.00 -0.04 2.03 1.98 1nnoA1 PRO 212 HG3 0.06 0.14 0.02 -0.04 2.03 2.21 1nnoA1 PRO 212 HD2 0.04 0.06 0.08 -0.04 3.68 3.82 1nnoA1 PRO 212 HD3 0.05 0.19 0.08 -0.04 3.65 3.93 1nnoA1 THR 213 H 0.05 0.20 0.35 -0.55 8.28 8.33 1nnoA1 THR 213 HA 0.04 0.18 0.93 -0.75 4.39 4.79 1nnoA1 THR 213 HB 0.03 0.04 0.07 -0.04 4.32 4.42 1nnoA1 THR 213 HG23 0.03 0.03 -0.15 -0.04 1.22 1.09 1nnoA1 LYS 214 H 0.03 0.15 0.16 -0.55 8.42 8.21 1nnoA1 LYS 214 HA 0.05 0.17 0.73 -0.75 4.32 4.51 1nnoA1 LYS 214 HB2 0.03 -0.01 0.13 -0.04 1.87 1.97 1nnoA1 LYS 214 HB3 0.03 0.04 0.01 -0.04 1.79 1.84 1nnoA1 LYS 214 HG2 0.03 -0.00 -0.13 -0.04 1.46 1.32 1nnoA1 LYS 214 HG3 0.03 -0.08 -0.00 -0.04 1.46 1.37 1nnoA1 LYS 214 HD2 0.03 -0.00 -0.02 -0.04 1.69 1.65 1nnoA1 LYS 214 HD3 0.03 0.14 -0.04 -0.04 1.68 1.77 1nnoA1 LYS 214 HE2 0.03 -0.10 0.06 -0.04 2.99 2.94 1nnoA1 LYS 214 HE3 0.02 -0.05 0.02 -0.04 2.99 2.95 1nnoA1 VAL 215 H 0.06 0.59 0.42 -0.55 8.24 8.76 1nnoA1 VAL 215 HA 0.04 0.16 0.97 -0.75 4.13 4.54 1nnoA1 VAL 215 HB 0.06 0.14 0.17 -0.04 2.12 2.45 1nnoA1 VAL 215 HG13 0.10 0.00 -0.08 -0.04 0.97 0.95 1nnoA1 VAL 215 HG23 0.11 0.01 -0.10 -0.04 0.95 0.93 1nnoA1 ALA 216 H 0.04 0.28 0.27 -0.55 8.40 8.45 1nnoA1 ALA 216 HA 0.02 0.12 0.59 -0.75 4.34 4.32 1nnoA1 ALA 216 HB3 0.09 0.06 -0.01 -0.04 1.41 1.52 1nnoA1 GLU 217 H 0.12 0.61 0.40 -0.55 8.60 9.18 1nnoA1 GLU 217 HA 0.09 0.19 0.68 -0.75 4.29 4.50 1nnoA1 GLU 217 HB2 0.06 0.09 0.17 -0.04 2.09 2.36 1nnoA1 GLU 217 HB3 0.05 -0.06 -0.10 -0.04 1.99 1.83 1nnoA1 GLU 217 HG2 0.03 -0.10 -0.09 -0.04 2.34 2.15 1nnoA1 GLU 217 HG3 0.08 0.15 -0.23 -0.04 2.34 2.29 1nnoA1 ILE 218 H 0.10 0.46 0.36 -0.55 8.25 8.62 1nnoA1 ILE 218 HA 0.22 0.24 0.36 -0.75 4.18 4.25 1nnoA1 ILE 218 HB 0.26 0.12 -0.23 -0.04 1.89 2.00 1nnoA1 ILE 218 HG12 0.17 -0.03 -0.13 -0.04 1.49 1.45 1nnoA1 ILE 218 HG13 0.25 0.15 0.10 -0.04 1.21 1.66 1nnoA1 ILE 218 HG23 0.05 -0.03 -0.24 -0.04 0.93 0.67 1nnoA1 ILE 218 HD13 -0.07 -0.02 -0.06 -0.04 0.88 0.69 1nnoA1 LYS 219 H 0.24 0.29 0.05 -0.55 8.42 8.45 1nnoA1 LYS 219 HA 0.00 0.29 0.84 -0.75 4.32 4.70 1nnoA1 LYS 219 HB2 0.11 -0.03 -0.07 -0.04 1.87 1.84 1nnoA1 LYS 219 HB3 0.37 -0.01 0.12 -0.04 1.79 2.23 1nnoA1 LYS 219 HG2 -0.67 0.03 -0.08 -0.04 1.46 0.70 1nnoA1 LYS 219 HG3 -0.20 0.03 -0.13 -0.04 1.46 1.11 1nnoA1 LYS 219 HD2 -0.05 -0.08 -0.03 -0.04 1.69 1.48 1nnoA1 LYS 219 HD3 -0.10 -0.06 -0.04 -0.04 1.68 1.44 1nnoA1 LYS 219 HE2 -0.28 -0.12 0.00 -0.04 2.99 2.55 1nnoA1 LYS 219 HE3 -0.96 0.11 0.01 -0.04 2.99 2.11 1nnoA1 ILE 220 H -0.04 0.53 0.11 -0.55 8.25 8.29 1nnoA1 ILE 220 HA 0.21 0.18 0.84 -0.75 4.18 4.66 1nnoA1 ILE 220 HB 0.03 -0.03 0.07 -0.04 1.89 1.91 1nnoA1 ILE 220 HG12 -0.03 -0.06 -0.13 -0.04 1.49 1.23 1nnoA1 ILE 220 HG13 -0.05 0.16 -0.03 -0.04 1.21 1.26 1nnoA1 ILE 220 HG23 0.03 -0.01 -0.21 -0.04 0.93 0.70 1nnoA1 ILE 220 HD13 -0.04 0.01 -0.41 -0.04 0.88 0.40 1nnoA1 GLY 221 H -0.58 0.28 -0.24 -0.55 8.43 7.35 1nnoA1 GLY 221 HA2 -0.51 0.05 0.34 -0.51 4.01 3.38 1nnoA1 GLY 221 HA3 -0.22 0.10 0.28 -0.51 4.01 3.66 1nnoA1 ILE 222 H -0.12 0.54 0.31 -0.55 8.25 8.42 1nnoA1 ILE 222 HA -0.33 0.14 0.71 -0.75 4.18 3.95 1nnoA1 ILE 222 HB 0.22 0.06 0.07 -0.04 1.89 2.20 1nnoA1 ILE 222 HG12 0.15 -0.02 -0.03 -0.04 1.49 1.56 1nnoA1 ILE 222 HG13 -0.10 -0.01 -0.03 -0.04 1.21 1.03 1nnoA1 ILE 222 HG23 0.02 -0.02 -0.05 -0.04 0.93 0.84 1nnoA1 ILE 222 HD13 0.19 -0.01 -0.22 -0.04 0.88 0.80 1nnoA1 GLU 223 H 0.01 0.35 0.18 -0.55 8.60 8.60 1nnoA1 GLU 223 HA -0.02 0.43 0.91 -0.75 4.29 4.85 1nnoA1 GLU 223 HB2 0.10 0.08 -0.13 -0.04 2.09 2.10 1nnoA1 GLU 223 HB3 0.22 -0.19 0.10 -0.04 1.99 2.07 1nnoA1 GLU 223 HG2 0.23 -0.15 -0.06 -0.04 2.34 2.32 1nnoA1 GLU 223 HG3 -0.03 0.19 0.17 -0.04 2.34 2.63 1nnoA1 ALA 224 H -0.11 0.69 0.29 -0.55 8.40 8.72 1nnoA1 ALA 224 HA -0.14 -0.01 0.71 -0.75 4.34 4.14 1nnoA1 ALA 224 HB3 -0.09 0.03 -0.10 -0.04 1.41 1.21 1nnoA1 ARG 225 H -0.19 0.21 0.28 -0.55 8.46 8.21 1nnoA1 ARG 225 HA -0.30 0.14 0.79 -0.75 4.34 4.22 1nnoA1 ARG 225 HB2 -0.31 0.08 0.01 -0.04 1.90 1.63 1nnoA1 ARG 225 HB3 -0.43 -0.04 0.00 -0.04 1.80 1.29 1nnoA1 ARG 225 HG2 -1.14 -0.07 -0.47 -0.04 1.67 -0.05 1nnoA1 ARG 225 HG3 -0.73 -0.01 -0.07 -0.04 1.67 0.82 1nnoA1 ARG 225 HD2 -1.35 -0.05 0.06 -0.04 3.22 1.84 1nnoA1 ARG 225 HD3 -0.61 0.13 0.20 -0.04 3.22 2.90 1nnoA1 SER 226 H -0.12 0.15 0.25 -0.55 8.46 8.19 1nnoA1 SER 226 HA -0.10 0.25 1.15 -0.75 4.49 5.04 1nnoA1 SER 226 HB2 -0.11 -0.01 -0.06 -0.04 3.95 3.72 1nnoA1 SER 226 HB3 -0.10 -0.01 -0.11 -0.04 3.93 3.68 1nnoA1 VAL 227 H -0.11 0.37 0.22 -0.55 8.24 8.16 1nnoA1 VAL 227 HA -0.14 0.26 0.85 -0.75 4.13 4.35 1nnoA1 VAL 227 HB -0.09 -0.00 -0.30 -0.04 2.12 1.68 1nnoA1 VAL 227 HG13 -0.11 -0.01 -0.31 -0.04 0.97 0.50 1nnoA1 VAL 227 HG23 -0.09 -0.00 -0.13 -0.04 0.95 0.68 1nnoA1 GLU 228 H -0.19 0.55 0.31 -0.55 8.60 8.73 1nnoA1 GLU 228 HA -0.08 0.12 0.53 -0.75 4.29 4.10 1nnoA1 GLU 228 HB2 -0.13 0.22 -0.24 -0.04 2.09 1.90 1nnoA1 GLU 228 HB3 -0.32 -0.09 -0.24 -0.04 1.99 1.31 1nnoA1 GLU 228 HG2 0.06 -0.12 -0.32 -0.04 2.34 1.92 1nnoA1 GLU 228 HG3 0.20 0.12 -0.13 -0.04 2.34 2.48 1nnoA1 SER 229 H 0.06 0.25 0.18 -0.55 8.46 8.40 1nnoA1 SER 229 HA 0.10 0.26 1.07 -0.75 4.49 5.17 1nnoA1 SER 229 HB2 0.01 0.02 -0.09 -0.04 3.95 3.84 1nnoA1 SER 229 HB3 0.04 0.10 0.08 -0.04 3.93 4.10 1nnoA1 SER 230 H 0.15 0.43 0.32 -0.55 8.46 8.80 1nnoA1 SER 230 HA -0.21 0.03 0.54 -0.75 4.49 4.10 1nnoA1 SER 230 HB2 -0.26 0.02 0.05 -0.04 3.95 3.72 1nnoA1 SER 230 HB3 -0.54 0.01 0.10 -0.04 3.93 3.46 1nnoA1 LYS 231 H -0.02 0.13 0.20 -0.55 8.42 8.17 1nnoA1 LYS 231 HA 0.02 0.13 0.94 -0.75 4.32 4.66 1nnoA1 LYS 231 HB2 -0.25 0.06 -0.05 -0.04 1.87 1.58 1nnoA1 LYS 231 HB3 -0.11 0.03 0.09 -0.04 1.79 1.75 1nnoA1 LYS 231 HG2 0.02 -0.08 -0.14 -0.04 1.46 1.22 1nnoA1 LYS 231 HG3 0.04 0.13 -0.21 -0.04 1.46 1.37 1nnoA1 LYS 231 HD2 0.10 -0.00 0.05 -0.04 1.69 1.80 1nnoA1 LYS 231 HD3 0.11 0.07 0.05 -0.04 1.68 1.88 1nnoA1 LYS 231 HE2 0.03 0.00 0.02 -0.04 2.99 3.00 1nnoA1 LYS 231 HE3 0.07 -0.11 0.09 -0.04 2.99 3.00 1nnoA1 PHE 232 H 0.16 -0.03 0.03 -0.55 8.34 7.95 1nnoA1 PHE 232 HA -0.06 0.12 0.47 -0.75 4.62 4.39 1nnoA1 PHE 232 HB2 -0.16 0.15 0.01 -0.04 3.15 3.10 1nnoA1 PHE 232 HB3 -0.12 -0.08 -0.08 -0.04 3.06 2.73 1nnoA1 PHE 232 HD2 -0.10 -0.00 -0.29 -0.04 7.28 6.85 1nnoA1 PHE 232 HE2 -0.03 0.06 -0.20 -0.04 7.38 7.16 1nnoA1 PHE 232 HZ -0.04 0.01 -0.07 -0.04 7.32 7.18 1nnoA1 LYS 233 H -0.59 0.18 0.14 -0.55 8.42 7.59 1nnoA1 LYS 233 HA -0.11 -0.02 0.38 -0.75 4.32 3.81 1nnoA1 LYS 233 HB2 -0.26 0.07 0.17 -0.04 1.87 1.80 1nnoA1 LYS 233 HB3 -0.52 0.01 0.11 -0.04 1.79 1.35 1nnoA1 LYS 233 HG2 -0.14 0.00 -0.14 -0.04 1.46 1.14 1nnoA1 LYS 233 HG3 -0.10 -0.04 0.07 -0.04 1.46 1.35 1nnoA1 LYS 233 HD2 -0.07 -0.02 0.01 -0.04 1.69 1.57 1nnoA1 LYS 233 HD3 -0.10 0.03 0.04 -0.04 1.68 1.61 1nnoA1 LYS 233 HE2 -0.17 0.02 0.01 -0.04 2.99 2.81 1nnoA1 LYS 233 HE3 -0.10 -0.02 -0.03 -0.04 2.99 2.81 1nnoA1 GLY 234 H -0.04 0.08 0.19 -0.55 8.43 8.11 1nnoA1 GLY 234 HA2 -0.07 -0.01 0.34 -0.51 4.01 3.75 1nnoA1 GLY 234 HA3 -0.06 0.17 0.61 -0.51 4.01 4.23 1nnoA1 TYR 235 H 0.17 0.34 -0.10 -0.55 8.29 8.15 1nnoA1 TYR 235 HA 0.01 0.23 0.82 -0.75 4.56 4.86 1nnoA1 TYR 235 HB2 0.19 0.16 -0.11 -0.04 3.06 3.26 1nnoA1 TYR 235 HB3 0.09 -0.17 0.10 -0.04 2.98 2.96 1nnoA1 TYR 235 HD2 0.25 0.05 -0.32 -0.04 7.15 7.09 1nnoA1 TYR 235 HE2 0.31 0.05 -0.08 -0.04 6.85 7.10 1nnoA1 GLU 236 H 0.01 0.04 -0.07 -0.55 8.60 8.03 1nnoA1 GLU 236 HA 0.02 0.10 0.44 -0.75 4.29 4.09 1nnoA1 GLU 236 HB2 -0.01 0.03 0.06 -0.04 2.09 2.12 1nnoA1 GLU 236 HB3 -0.01 -0.04 -0.05 -0.04 1.99 1.85 1nnoA1 GLU 236 HG2 0.01 0.07 -0.04 -0.04 2.34 2.34 1nnoA1 GLU 236 HG3 0.00 -0.09 0.02 -0.04 2.34 2.23 1nnoA1 ASP 237 H -0.01 0.10 0.30 -0.55 8.40 8.24 1nnoA1 ASP 237 HA -0.05 -0.01 0.38 -0.75 4.63 4.20 1nnoA1 ASP 237 HB2 -0.05 0.18 -0.08 -0.04 2.71 2.71 1nnoA1 ASP 237 HB3 -0.08 0.14 0.13 -0.04 2.70 2.85 1nnoA1 ARG 238 H -0.08 0.39 -0.26 -0.55 8.46 7.94 1nnoA1 ARG 238 HA -0.30 0.11 0.55 -0.75 4.34 3.94 1nnoA1 ARG 238 HB2 -0.08 0.15 0.13 -0.04 1.90 2.06 1nnoA1 ARG 238 HB3 -0.80 -0.02 -0.07 -0.04 1.80 0.86 1nnoA1 ARG 238 HG2 -0.15 0.06 -0.19 -0.04 1.67 1.34 1nnoA1 ARG 238 HG3 -0.13 0.03 0.02 -0.04 1.67 1.55 1nnoA1 ARG 238 HD2 -0.32 -0.05 0.06 -0.04 3.22 2.87 1nnoA1 ARG 238 HD3 -0.20 0.02 -0.02 -0.04 3.22 2.98 1nnoA1 TYR 239 H -0.10 0.14 0.19 -0.55 8.29 7.97 1nnoA1 TYR 239 HA -0.05 0.21 0.95 -0.75 4.56 4.92 1nnoA1 TYR 239 HB2 -0.13 -0.09 -0.08 -0.04 3.06 2.72 1nnoA1 TYR 239 HB3 0.02 0.10 0.02 -0.04 2.98 3.08 1nnoA1 TYR 239 HD2 -0.38 0.02 -0.09 -0.04 7.15 6.67 1nnoA1 TYR 239 HE2 0.18 0.03 -0.07 -0.04 6.85 6.95 1nnoA1 THR 240 H 0.09 0.60 0.15 -0.55 8.28 8.57 1nnoA1 THR 240 HA -0.03 0.26 0.97 -0.75 4.39 4.83 1nnoA1 THR 240 HB -0.05 -0.03 -0.12 -0.04 4.32 4.08 1nnoA1 THR 240 HG23 -0.09 0.03 -0.15 -0.04 1.22 0.97 1nnoA1 ILE 241 H -0.41 0.55 0.26 -0.55 8.25 8.10 1nnoA1 ILE 241 HA -0.21 0.43 1.08 -0.75 4.18 4.74 1nnoA1 ILE 241 HB -1.09 -0.07 -0.15 -0.04 1.89 0.54 1nnoA1 ILE 241 HG12 -0.26 -0.00 -0.17 -0.04 1.49 1.02 1nnoA1 ILE 241 HG13 -0.10 0.17 -0.12 -0.04 1.21 1.11 1nnoA1 ILE 241 HG23 -0.95 -0.01 -0.28 -0.04 0.93 -0.36 1nnoA1 ILE 241 HD13 -0.49 -0.02 -0.21 -0.04 0.88 0.11 1nnoA1 ALA 242 H -0.09 0.45 0.28 -0.55 8.40 8.49 1nnoA1 ALA 242 HA -0.13 0.17 0.70 -0.75 4.34 4.33 1nnoA1 ALA 242 HB3 -0.07 0.01 -0.05 -0.04 1.41 1.26 1nnoA1 GLY 243 H -0.08 0.36 0.17 -0.55 8.43 8.33 1nnoA1 GLY 243 HA2 0.07 0.17 1.08 -0.51 4.01 4.81 1nnoA1 GLY 243 HA3 -0.00 0.04 0.28 -0.51 4.01 3.81 1nnoA1 ALA 244 H 0.06 0.76 0.48 -0.55 8.40 9.16 1nnoA1 ALA 244 HA 0.02 0.06 0.98 -0.75 4.34 4.64 1nnoA1 ALA 244 HB3 -0.01 0.03 -0.04 -0.04 1.41 1.35 1nnoA1 TYR 245 H 0.19 0.51 0.12 -0.55 8.29 8.57 1nnoA1 TYR 245 HA 0.08 -0.01 0.63 -0.75 4.56 4.51 1nnoA1 TYR 245 HB2 0.08 -0.02 -0.09 -0.04 3.06 2.99 1nnoA1 TYR 245 HB3 0.15 -0.02 -0.07 -0.04 2.98 3.00 1nnoA1 TYR 245 HD2 0.06 0.02 -0.14 -0.04 7.15 7.05 1nnoA1 TYR 245 HE2 0.05 0.10 -0.03 -0.04 6.85 6.92 1nnoA1 TRP 246 H 0.29 0.22 0.13 -0.55 7.97 8.06 1nnoA1 TRP 246 HA 0.08 0.09 0.44 -0.75 4.62 4.48 1nnoA1 TRP 246 HB2 0.11 -0.01 -0.09 -0.04 3.23 3.20 1nnoA1 TRP 246 HB3 0.07 -0.04 0.07 -0.04 3.23 3.29 1nnoA1 TRP 246 HD1 0.05 -0.03 -0.19 -0.04 7.22 7.00 1nnoA1 TRP 246 HE1 0.08 0.22 -0.28 -0.04 10.20 10.18 1nnoA1 TRP 246 HE3 0.08 0.03 0.06 -0.04 7.59 7.72 1nnoA1 TRP 246 HZ2 0.08 0.05 -0.04 -0.04 7.44 7.49 1nnoA1 TRP 246 HZ3 0.08 0.06 0.06 -0.04 7.13 7.28 1nnoA1 TRP 246 HH2 0.08 0.02 0.03 -0.04 7.19 7.27 1nnoA1 PRO 247 HA -2.18 0.11 0.29 -0.51 4.44 2.16 1nnoA1 PRO 247 HB2 -0.42 0.04 -0.10 -0.04 2.28 1.75 1nnoA1 PRO 247 HB3 -0.94 0.05 0.07 -0.04 2.02 1.16 1nnoA1 PRO 247 HG2 -0.17 -0.17 0.06 -0.04 2.03 1.70 1nnoA1 PRO 247 HG3 -0.70 0.18 0.01 -0.04 2.03 1.48 1nnoA1 PRO 247 HD2 -0.12 0.15 0.31 -0.04 3.68 3.98 1nnoA1 PRO 247 HD3 -0.07 0.10 0.01 -0.04 3.65 3.65 1nnoA1 PRO 248 HA -0.05 0.22 0.46 -0.51 4.44 4.56 1nnoA1 PRO 248 HB2 -0.10 -0.18 0.11 -0.04 2.28 2.06 1nnoA1 PRO 248 HB3 -0.04 0.21 -0.16 -0.04 2.02 1.99 1nnoA1 PRO 248 HG2 0.01 0.19 0.11 -0.04 2.03 2.30 1nnoA1 PRO 248 HG3 0.09 0.07 -0.04 -0.04 2.03 2.11 1nnoA1 PRO 248 HD2 -0.56 0.06 0.18 -0.04 3.68 3.32 1nnoA1 PRO 248 HD3 -1.48 0.07 0.19 -0.04 3.65 2.38 1nnoA1 GLN 249 H -0.02 0.45 0.31 -0.55 8.47 8.66 1nnoA1 GLN 249 HA -0.10 0.07 0.53 -0.75 4.36 4.11 1nnoA1 GLN 249 HB2 -0.16 -0.01 -0.01 -0.04 2.15 1.93 1nnoA1 GLN 249 HB3 -0.16 0.02 -0.20 -0.04 2.02 1.65 1nnoA1 GLN 249 HG2 -0.13 0.15 -0.43 -0.04 2.40 1.95 1nnoA1 GLN 249 HG3 -0.05 0.02 -0.28 -0.04 2.39 2.03 1nnoA1 GLN 249 HE21 0.15 0.33 0.07 -0.04 6.97 7.48 1nnoA1 GLN 249 HE22 0.04 0.22 0.02 -0.04 7.69 7.93 1nnoA1 PHE 250 H -0.35 0.51 0.34 -0.55 8.34 8.29 1nnoA1 PHE 250 HA -0.06 0.26 0.98 -0.75 4.62 5.04 1nnoA1 PHE 250 HB2 -0.10 0.03 -0.01 -0.04 3.15 3.03 1nnoA1 PHE 250 HB3 -0.07 -0.02 -0.07 -0.04 3.06 2.86 1nnoA1 PHE 250 HD2 -0.07 0.02 -0.34 -0.04 7.28 6.85 1nnoA1 PHE 250 HE2 -0.04 0.00 -0.21 -0.04 7.38 7.09 1nnoA1 PHE 250 HZ -0.03 -0.01 -0.18 -0.04 7.32 7.05 1nnoA1 ALA 251 H 0.08 0.53 0.36 -0.55 8.40 8.83 1nnoA1 ALA 251 HA -0.03 0.24 1.20 -0.75 4.34 5.00 1nnoA1 ALA 251 HB3 -0.01 0.01 0.03 -0.04 1.41 1.39 1nnoA1 ILE 252 H -0.00 0.65 0.35 -0.55 8.25 8.70 1nnoA1 ILE 252 HA -0.02 0.24 1.03 -0.75 4.18 4.67 1nnoA1 ILE 252 HB 0.00 -0.07 0.16 -0.04 1.89 1.93 1nnoA1 ILE 252 HG12 0.07 0.01 -0.13 -0.04 1.49 1.39 1nnoA1 ILE 252 HG13 0.22 -0.03 -0.29 -0.04 1.21 1.07 1nnoA1 ILE 252 HG23 -0.04 -0.00 -0.12 -0.04 0.93 0.73 1nnoA1 ILE 252 HD13 0.15 -0.00 -0.17 -0.04 0.88 0.82 1nnoA1 MET 253 H -0.00 0.75 0.33 -0.55 8.47 9.00 1nnoA1 MET 253 HA -0.07 0.20 0.96 -0.75 4.52 4.86 1nnoA1 MET 253 HB2 -0.06 -0.03 -0.20 -0.04 2.15 1.82 1nnoA1 MET 253 HB3 -0.14 -0.05 -0.48 -0.04 2.03 1.32 1nnoA1 MET 253 HG2 -0.13 0.02 -0.39 -0.04 2.63 2.09 1nnoA1 MET 253 HG3 -0.07 -0.15 -0.74 -0.04 2.56 1.56 1nnoA1 MET 253 HE3 -0.06 0.00 -0.36 -0.04 2.10 1.64 1nnoA1 ASP 254 H -0.10 0.58 0.16 -0.55 8.40 8.49 1nnoA1 ASP 254 HA -0.01 0.22 0.61 -0.75 4.63 4.70 1nnoA1 ASP 254 HB2 -0.07 0.20 0.19 -0.04 2.71 2.99 1nnoA1 ASP 254 HB3 -0.06 -0.40 0.20 -0.04 2.70 2.41 1nnoA1 GLY 255 H -0.15 0.84 0.13 -0.55 8.43 8.70 1nnoA1 GLY 255 HA2 -0.09 0.07 0.19 -0.51 4.01 3.67 1nnoA1 GLY 255 HA3 -0.12 -0.02 -0.29 -0.51 4.01 3.07 1nnoA1 GLU 256 H -0.11 -0.16 -0.46 -0.55 8.60 7.33 1nnoA1 GLU 256 HA -0.29 0.21 0.85 -0.75 4.29 4.31 1nnoA1 GLU 256 HB2 -0.11 0.09 -0.00 -0.04 2.09 2.03 1nnoA1 GLU 256 HB3 -0.06 -0.07 0.04 -0.04 1.99 1.86 1nnoA1 GLU 256 HG2 -0.04 -0.03 -0.01 -0.04 2.34 2.22 1nnoA1 GLU 256 HG3 -0.08 0.01 0.03 -0.04 2.34 2.26 1nnoA1 THR 257 H -0.03 -0.13 0.00 -0.55 8.28 7.58 1nnoA1 THR 257 HA 0.07 0.33 0.93 -0.75 4.39 4.96 1nnoA1 THR 257 HB 0.32 0.07 0.10 -0.04 4.32 4.77 1nnoA1 THR 257 HG23 0.07 0.01 -0.11 -0.04 1.22 1.14 1nnoA1 LEU 258 H -0.03 0.23 -0.03 -0.55 8.37 8.00 1nnoA1 LEU 258 HA -0.07 0.16 0.19 -0.75 4.35 3.88 1nnoA1 LEU 258 HB2 0.20 0.21 -0.22 -0.04 1.64 1.79 1nnoA1 LEU 258 HB3 0.04 -0.01 0.02 -0.04 1.64 1.64 1nnoA1 LEU 258 HG -0.01 -0.03 -0.39 -0.04 1.64 1.17 1nnoA1 LEU 258 HD13 0.04 -0.01 -0.37 -0.04 0.93 0.55 1nnoA1 LEU 258 HD23 -0.04 0.03 -0.20 -0.04 0.89 0.64 1nnoA1 GLU 259 H -0.16 -0.13 -0.20 -0.55 8.60 7.57 1nnoA1 GLU 259 HA -1.94 0.22 0.44 -0.75 4.29 2.25 1nnoA1 GLU 259 HB2 -0.31 -0.00 0.01 -0.04 2.09 1.75 1nnoA1 GLU 259 HB3 -0.26 -0.15 0.10 -0.04 1.99 1.63 1nnoA1 GLU 259 HG2 -0.52 0.25 -0.18 -0.04 2.34 1.84 1nnoA1 GLU 259 HG3 -1.29 0.04 0.02 -0.04 2.34 1.07 1nnoA1 PRO 260 HA -0.19 0.05 0.46 -0.51 4.44 4.25 1nnoA1 PRO 260 HB2 -0.14 -0.01 -0.11 -0.04 2.28 1.97 1nnoA1 PRO 260 HB3 -0.16 0.05 -0.01 -0.04 2.02 1.87 1nnoA1 PRO 260 HG2 -0.30 -0.01 0.08 -0.04 2.03 1.76 1nnoA1 PRO 260 HG3 -0.20 0.03 -0.09 -0.04 2.03 1.73 1nnoA1 PRO 260 HD2 -1.41 0.03 0.23 -0.04 3.68 2.49 1nnoA1 PRO 260 HD3 -0.76 0.29 0.18 -0.04 3.65 3.32 1nnoA1 LYS 261 H -0.09 0.50 0.38 -0.55 8.42 8.66 1nnoA1 LYS 261 HA -0.08 0.17 0.96 -0.75 4.32 4.61 1nnoA1 LYS 261 HB2 -0.02 0.00 0.09 -0.04 1.87 1.90 1nnoA1 LYS 261 HB3 -0.01 -0.03 -0.01 -0.04 1.79 1.69 1nnoA1 LYS 261 HG2 -0.04 0.06 -0.09 -0.04 1.46 1.34 1nnoA1 LYS 261 HG3 0.08 -0.06 -0.16 -0.04 1.46 1.28 1nnoA1 LYS 261 HD2 -0.11 0.23 -0.42 -0.04 1.69 1.35 1nnoA1 LYS 261 HD3 -0.07 -0.11 -0.14 -0.04 1.68 1.32 1nnoA1 LYS 261 HE2 0.03 -0.05 -0.06 -0.04 2.99 2.87 1nnoA1 LYS 261 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 1nnoA1 GLN 262 H -0.05 0.37 0.36 -0.55 8.47 8.61 1nnoA1 GLN 262 HA -0.07 0.20 0.97 -0.75 4.36 4.71 1nnoA1 GLN 262 HB2 -0.03 -0.09 0.09 -0.04 2.15 2.07 1nnoA1 GLN 262 HB3 -0.06 0.02 -0.03 -0.04 2.02 1.91 1nnoA1 GLN 262 HG2 -0.04 -0.10 -0.25 -0.04 2.40 1.97 1nnoA1 GLN 262 HG3 -0.03 0.07 -0.01 -0.04 2.39 2.37 1nnoA1 GLN 262 HE21 -0.03 -0.06 0.08 -0.04 6.97 6.92 1nnoA1 GLN 262 HE22 -0.03 -0.05 -0.05 -0.04 7.69 7.52 1nnoA1 ILE 263 H -0.11 0.29 0.20 -0.55 8.25 8.09 1nnoA1 ILE 263 HA -0.16 0.26 0.96 -0.75 4.18 4.49 1nnoA1 ILE 263 HB -0.10 -0.06 0.11 -0.04 1.89 1.80 1nnoA1 ILE 263 HG12 -0.05 0.11 -0.12 -0.04 1.49 1.39 1nnoA1 ILE 263 HG13 -0.08 -0.09 -0.42 -0.04 1.21 0.59 1nnoA1 ILE 263 HG23 -0.10 0.02 -0.09 -0.04 0.93 0.72 1nnoA1 ILE 263 HD13 -0.05 -0.00 -0.13 -0.04 0.88 0.65 1nnoA1 VAL 264 H -0.53 0.64 0.29 -0.55 8.24 8.09 1nnoA1 VAL 264 HA -0.28 0.14 1.03 -0.75 4.13 4.27 1nnoA1 VAL 264 HB -1.79 -0.03 0.02 -0.04 2.12 0.28 1nnoA1 VAL 264 HG13 -0.24 0.03 -0.16 -0.04 0.97 0.57 1nnoA1 VAL 264 HG23 -0.23 -0.02 -0.23 -0.04 0.95 0.43 1nnoA1 SER 265 H -0.18 0.12 0.16 -0.55 8.46 8.02 1nnoA1 SER 265 HA -0.16 0.23 0.70 -0.75 4.49 4.51 1nnoA1 SER 265 HB2 -0.10 -0.01 0.13 -0.04 3.95 3.93 1nnoA1 SER 265 HB3 -0.08 0.00 0.15 -0.04 3.93 3.96 1nnoA1 THR 266 H -0.08 0.55 0.05 -0.55 8.28 8.25 1nnoA1 THR 266 HA 0.01 0.20 0.76 -0.75 4.39 4.61 1nnoA1 THR 266 HB 0.02 -0.07 0.02 -0.04 4.32 4.25 1nnoA1 THR 266 HG23 0.16 -0.01 -0.26 -0.04 1.22 1.07 1nnoA1 ARG 267 H -0.02 0.03 -0.10 -0.55 8.46 7.81 1nnoA1 ARG 267 HA -0.04 0.07 0.46 -0.75 4.34 4.08 1nnoA1 ARG 267 HB2 0.07 -0.07 0.12 -0.04 1.90 1.98 1nnoA1 ARG 267 HB3 0.18 0.04 0.03 -0.04 1.80 2.02 1nnoA1 ARG 267 HG2 0.06 0.14 0.05 -0.04 1.67 1.87 1nnoA1 ARG 267 HG3 -0.04 -0.04 0.07 -0.04 1.67 1.62 1nnoA1 ARG 267 HD2 -0.06 -0.04 0.08 -0.04 3.22 3.17 1nnoA1 ARG 267 HD3 0.08 -0.04 0.05 -0.04 3.22 3.27 1nnoA1 GLY 268 H -0.10 0.28 0.27 -0.55 8.43 8.33 1nnoA1 GLY 268 HA2 0.17 0.05 0.34 -0.51 4.01 4.06 1nnoA1 GLY 268 HA3 0.04 0.07 0.32 -0.51 4.01 3.93 1nnoA1 MET 269 H 0.06 0.14 0.09 -0.55 8.47 8.20 1nnoA1 MET 269 HA 0.06 0.26 0.59 -0.75 4.52 4.67 1nnoA1 MET 269 HB2 0.03 0.01 -0.02 -0.04 2.15 2.13 1nnoA1 MET 269 HB3 0.04 0.05 -0.15 -0.04 2.03 1.93 1nnoA1 MET 269 HG2 0.08 -0.07 -0.01 -0.04 2.63 2.59 1nnoA1 MET 269 HG3 0.05 0.04 -0.07 -0.04 2.56 2.54 1nnoA1 MET 269 HE3 0.06 0.01 -0.15 -0.04 2.10 1.97 1nnoA1 THR 270 H 0.02 0.41 0.24 -0.55 8.28 8.40 1nnoA1 THR 270 HA -0.04 0.11 0.53 -0.75 4.39 4.23 1nnoA1 THR 270 HB -0.03 -0.06 0.22 -0.04 4.32 4.41 1nnoA1 THR 270 HG23 0.04 0.08 0.01 -0.04 1.22 1.31 1nnoA1 VAL 271 H -0.05 0.32 0.24 -0.55 8.24 8.20 1nnoA1 VAL 271 HA -0.02 0.15 0.65 -0.75 4.13 4.16 1nnoA1 VAL 271 HB -0.04 0.13 0.05 -0.04 2.12 2.22 1nnoA1 VAL 271 HG13 -0.05 -0.00 -0.03 -0.04 0.97 0.85 1nnoA1 VAL 271 HG23 -0.02 -0.02 -0.04 -0.04 0.95 0.83 1nnoA1 ASP 272 H -0.03 0.01 0.06 -0.55 8.40 7.89 1nnoA1 ASP 272 HA -0.00 0.19 0.50 -0.75 4.63 4.57 1nnoA1 ASP 272 HB2 0.01 0.06 0.03 -0.04 2.71 2.76 1nnoA1 ASP 272 HB3 -0.00 0.05 0.10 -0.04 2.70 2.80 1nnoA1 THR 273 H 0.00 0.03 0.03 -0.55 8.28 7.80 1nnoA1 THR 273 HA 0.01 0.21 0.55 -0.75 4.39 4.41 1nnoA1 THR 273 HB 0.01 0.04 0.04 -0.04 4.32 4.37 1nnoA1 THR 273 HG23 0.01 0.01 -0.01 -0.04 1.22 1.19 1nnoA1 GLN 274 H 0.00 -0.07 -0.48 -0.55 8.47 7.38 1nnoA1 GLN 274 HA 0.01 0.32 0.22 -0.75 4.36 4.15 1nnoA1 GLN 274 HB2 0.01 0.10 -0.49 -0.04 2.15 1.72 1nnoA1 GLN 274 HB3 0.01 -0.07 0.21 -0.04 2.02 2.14 1nnoA1 GLN 274 HG2 0.01 -0.04 -0.01 -0.04 2.40 2.32 1nnoA1 GLN 274 HG3 0.00 0.14 -0.14 -0.04 2.39 2.36 1nnoA1 GLN 274 HE21 0.00 -0.05 -0.01 -0.04 6.97 6.87 1nnoA1 GLN 274 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 1nnoA1 THR 275 H 0.02 -0.06 -0.10 -0.55 8.28 7.59 1nnoA1 THR 275 HA 0.05 0.23 0.83 -0.75 4.39 4.75 1nnoA1 THR 275 HB 0.04 -0.01 0.11 -0.04 4.32 4.41 1nnoA1 THR 275 HG23 0.02 0.04 -0.14 -0.04 1.22 1.09 1nnoA1 TYR 276 H 0.16 0.13 0.10 -0.55 8.29 8.13 1nnoA1 TYR 276 HA 0.03 0.14 0.50 -0.75 4.56 4.48 1nnoA1 TYR 276 HB2 0.01 -0.01 0.00 -0.04 3.06 3.02 1nnoA1 TYR 276 HB3 0.01 -0.02 0.08 -0.04 2.98 3.01 1nnoA1 TYR 276 HD2 0.02 -0.04 -0.21 -0.04 7.15 6.89 1nnoA1 TYR 276 HE2 0.04 -0.00 -0.21 -0.04 6.85 6.64 1nnoA1 HIS 277 H -0.42 0.76 0.32 -0.55 8.41 8.53 1nnoA1 HIS 277 HA -0.23 0.23 0.93 -0.75 4.63 4.80 1nnoA1 HIS 277 HB2 -0.15 0.01 -0.06 -0.04 3.26 3.02 1nnoA1 HIS 277 HB3 -0.20 -0.05 0.03 -0.04 3.20 2.94 1nnoA1 HIS 277 HD2 -0.09 0.04 -0.05 -0.04 6.97 6.82 1nnoA1 HIS 277 HE1 0.02 -0.02 -0.10 -0.04 7.75 7.61 1nnoA1 PRO 278 HA -0.08 0.13 0.62 -0.51 4.44 4.61 1nnoA1 PRO 278 HB2 0.16 0.00 -0.03 -0.04 2.28 2.37 1nnoA1 PRO 278 HB3 0.21 0.04 0.09 -0.04 2.02 2.31 1nnoA1 PRO 278 HG2 0.03 0.06 0.02 -0.04 2.03 2.10 1nnoA1 PRO 278 HG3 0.10 0.04 -0.06 -0.04 2.03 2.06 1nnoA1 PRO 278 HD2 -0.18 0.07 0.15 -0.04 3.68 3.67 1nnoA1 PRO 278 HD3 -0.30 0.28 0.22 -0.04 3.65 3.81 1nnoA1 GLU 279 H 0.55 0.08 -0.31 -0.55 8.60 8.38 1nnoA1 GLU 279 HA 0.22 0.25 0.81 -0.75 4.29 4.82 1nnoA1 GLU 279 HB2 0.32 0.00 -0.24 -0.04 2.09 2.13 1nnoA1 GLU 279 HB3 0.28 -0.02 0.09 -0.04 1.99 2.30 1nnoA1 GLU 279 HG2 0.20 -0.01 0.10 -0.04 2.34 2.59 1nnoA1 GLU 279 HG3 0.59 0.14 0.06 -0.04 2.34 3.09 1nnoA1 PRO 280 HA -0.26 -0.06 0.66 -0.51 4.44 4.26 1nnoA1 PRO 280 HB2 -0.09 0.14 0.06 -0.04 2.28 2.35 1nnoA1 PRO 280 HB3 -0.19 -0.16 -0.04 -0.04 2.02 1.58 1nnoA1 PRO 280 HG2 -0.11 0.12 0.10 -0.04 2.03 2.10 1nnoA1 PRO 280 HG3 -0.26 -0.03 -0.13 -0.04 2.03 1.57 1nnoA1 PRO 280 HD2 -0.05 0.09 -0.17 -0.04 3.68 3.51 1nnoA1 PRO 280 HD3 -0.02 0.08 -0.39 -0.04 3.65 3.29 1nnoA1 ARG 281 H -0.13 0.20 0.25 -0.55 8.46 8.23 1nnoA1 ARG 281 HA -0.01 0.21 0.56 -0.75 4.34 4.35 1nnoA1 ARG 281 HB2 -0.35 -0.12 0.13 -0.04 1.90 1.52 1nnoA1 ARG 281 HB3 -0.69 0.08 0.06 -0.04 1.80 1.21 1nnoA1 ARG 281 HG2 -0.19 0.07 0.10 -0.04 1.67 1.61 1nnoA1 ARG 281 HG3 -0.09 0.09 0.13 -0.04 1.67 1.76 1nnoA1 ARG 281 HD2 -0.17 -0.04 0.12 -0.04 3.22 3.09 1nnoA1 ARG 281 HD3 -0.71 0.00 0.06 -0.04 3.22 2.53 1nnoA1 VAL 282 H 0.11 0.52 0.31 -0.55 8.24 8.63 1nnoA1 VAL 282 HA 0.03 0.10 0.69 -0.75 4.13 4.20 1nnoA1 VAL 282 HB 0.10 -0.03 0.12 -0.04 2.12 2.27 1nnoA1 VAL 282 HG13 -0.01 0.02 -0.12 -0.04 0.97 0.82 1nnoA1 VAL 282 HG23 0.12 -0.01 -0.06 -0.04 0.95 0.96 1nnoA1 ALA 283 H 0.03 0.71 0.24 -0.55 8.40 8.83 1nnoA1 ALA 283 HA 0.14 0.12 0.82 -0.75 4.34 4.66 1nnoA1 ALA 283 HB3 0.06 -0.00 0.10 -0.04 1.41 1.53 1nnoA1 ALA 284 H -0.04 0.43 0.20 -0.55 8.40 8.45 1nnoA1 ALA 284 HA -0.07 -0.00 0.30 -0.75 4.34 3.82 1nnoA1 ALA 284 HB3 0.05 -0.00 0.16 -0.04 1.41 1.57 1nnoA1 ILE 285 H -0.11 0.27 0.20 -0.55 8.25 8.07 1nnoA1 ILE 285 HA -0.23 0.33 0.77 -0.75 4.18 4.30 1nnoA1 ILE 285 HB -0.18 -0.01 -0.13 -0.04 1.89 1.53 1nnoA1 ILE 285 HG12 -0.21 -0.02 -0.12 -0.04 1.49 1.10 1nnoA1 ILE 285 HG13 -0.14 0.20 -0.52 -0.04 1.21 0.71 1nnoA1 ILE 285 HG23 -0.26 -0.03 -0.33 -0.04 0.93 0.27 1nnoA1 ILE 285 HD13 -0.21 -0.03 -0.34 -0.04 0.88 0.26 1nnoA1 ILE 286 H -0.33 0.48 0.20 -0.55 8.25 8.05 1nnoA1 ILE 286 HA -0.16 0.16 0.86 -0.75 4.18 4.29 1nnoA1 ILE 286 HB -0.56 0.04 -0.21 -0.04 1.89 1.12 1nnoA1 ILE 286 HG12 -0.64 0.08 -0.03 -0.04 1.49 0.86 1nnoA1 ILE 286 HG13 -0.25 0.04 0.18 -0.04 1.21 1.14 1nnoA1 ILE 286 HG23 -1.17 -0.00 -0.16 -0.04 0.93 -0.44 1nnoA1 ILE 286 HD13 -0.92 0.01 -0.01 -0.04 0.88 -0.08 1nnoA1 ALA 287 H 0.07 0.21 0.18 -0.55 8.40 8.31 1nnoA1 ALA 287 HA 0.15 0.04 0.91 -0.75 4.34 4.69 1nnoA1 ALA 287 HB3 0.11 -0.00 0.20 -0.04 1.41 1.68 1nnoA1 SER 288 H -0.02 0.56 0.35 -0.55 8.46 8.80 1nnoA1 SER 288 HA 0.42 0.07 0.53 -0.75 4.49 4.76 1nnoA1 SER 288 HB2 0.07 0.02 -0.01 -0.04 3.95 3.99 1nnoA1 SER 288 HB3 -0.11 0.14 0.20 -0.04 3.93 4.13 1nnoA1 HIS 289 H 0.04 0.17 0.21 -0.55 8.41 8.29 1nnoA1 HIS 289 HA 0.13 0.15 0.73 -0.75 4.63 4.89 1nnoA1 HIS 289 HB2 -0.26 0.11 0.13 -0.04 3.26 3.20 1nnoA1 HIS 289 HB3 -0.07 -0.01 0.15 -0.04 3.20 3.22 1nnoA1 HIS 289 HD2 -0.32 -0.01 0.05 -0.04 6.97 6.64 1nnoA1 HIS 289 HE1 0.02 0.03 0.01 -0.04 7.75 7.77 1nnoA1 GLU 290 H -0.05 -0.03 0.01 -0.55 8.60 7.98 1nnoA1 GLU 290 HA -0.07 0.20 0.84 -0.75 4.29 4.51 1nnoA1 GLU 290 HB2 -0.18 0.09 -0.09 -0.04 2.09 1.87 1nnoA1 GLU 290 HB3 -0.44 0.04 0.05 -0.04 1.99 1.59 1nnoA1 GLU 290 HG2 -0.17 -0.01 -0.05 -0.04 2.34 2.07 1nnoA1 GLU 290 HG3 -0.17 -0.14 -0.09 -0.04 2.34 1.89 1nnoA1 HIS 291 H -0.29 0.11 -0.02 -0.55 8.41 7.66 1nnoA1 HIS 291 HA -0.94 0.20 0.61 -0.75 4.63 3.75 1nnoA1 HIS 291 HB2 -0.33 -0.06 -0.10 -0.04 3.26 2.72 1nnoA1 HIS 291 HB3 -0.42 0.02 -0.02 -0.04 3.20 2.74 1nnoA1 HIS 291 HD2 -0.13 0.22 0.01 -0.04 6.97 7.02 1nnoA1 HIS 291 HE1 -0.07 -0.06 0.01 -0.04 7.75 7.58 1nnoA1 PRO 292 HA -0.88 0.10 0.45 -0.51 4.44 3.60 1nnoA1 PRO 292 HB2 -0.81 -0.14 0.21 -0.04 2.28 1.50 1nnoA1 PRO 292 HB3 -1.05 0.09 0.03 -0.04 2.02 1.05 1nnoA1 PRO 292 HG2 -0.31 0.03 0.06 -0.04 2.03 1.77 1nnoA1 PRO 292 HG3 -0.56 0.11 -0.00 -0.04 2.03 1.54 1nnoA1 PRO 292 HD2 -0.46 0.08 0.07 -0.04 3.68 3.33 1nnoA1 PRO 292 HD3 -0.67 0.18 0.17 -0.04 3.65 3.28 1nnoA1 GLU 293 H -0.53 0.60 0.16 -0.55 8.60 8.28 1nnoA1 GLU 293 HA -0.66 0.20 0.97 -0.75 4.29 4.05 1nnoA1 GLU 293 HB2 -0.20 -0.03 -0.28 -0.04 2.09 1.53 1nnoA1 GLU 293 HB3 -0.21 0.04 -0.33 -0.04 1.99 1.45 1nnoA1 GLU 293 HG2 -0.31 0.02 -0.40 -0.04 2.34 1.61 1nnoA1 GLU 293 HG3 -0.38 -0.19 -0.77 -0.04 2.34 0.97 1nnoA1 PHE 294 H -0.03 0.54 0.28 -0.55 8.34 8.57 1nnoA1 PHE 294 HA -0.05 0.10 0.81 -0.75 4.62 4.73 1nnoA1 PHE 294 HB2 -0.11 0.01 0.07 -0.04 3.15 3.08 1nnoA1 PHE 294 HB3 -0.17 0.03 -0.12 -0.04 3.06 2.75 1nnoA1 PHE 294 HD2 -0.01 0.04 -0.16 -0.04 7.28 7.11 1nnoA1 PHE 294 HE2 -0.12 0.08 -0.54 -0.04 7.38 6.76 1nnoA1 PHE 294 HZ -0.14 0.06 -0.40 -0.04 7.32 6.80 1nnoA1 ILE 295 H -0.07 0.72 0.24 -0.55 8.25 8.58 1nnoA1 ILE 295 HA -0.16 0.26 0.96 -0.75 4.18 4.49 1nnoA1 ILE 295 HB -0.53 -0.02 0.12 -0.04 1.89 1.43 1nnoA1 ILE 295 HG12 -0.10 0.04 -0.22 -0.04 1.49 1.17 1nnoA1 ILE 295 HG13 -0.08 -0.02 -0.24 -0.04 1.21 0.83 1nnoA1 ILE 295 HG23 -0.35 0.00 -0.25 -0.04 0.93 0.29 1nnoA1 ILE 295 HD13 -0.01 -0.01 -0.17 -0.04 0.88 0.65 1nnoA1 VAL 296 H -0.20 0.67 0.17 -0.55 8.24 8.33 1nnoA1 VAL 296 HA -0.23 0.22 0.86 -0.75 4.13 4.24 1nnoA1 VAL 296 HB -0.31 -0.04 -0.00 -0.04 2.12 1.72 1nnoA1 VAL 296 HG13 -0.26 0.01 -0.28 -0.04 0.97 0.41 1nnoA1 VAL 296 HG23 -0.60 -0.01 -0.23 -0.04 0.95 0.07 1nnoA1 ASN 297 H -0.10 0.59 0.14 -0.55 8.53 8.60 1nnoA1 ASN 297 HA -0.03 0.16 0.82 -0.75 4.76 4.96 1nnoA1 ASN 297 HB2 0.00 0.20 0.08 -0.04 2.88 3.12 1nnoA1 ASN 297 HB3 0.03 -0.05 -0.19 -0.04 2.79 2.54 1nnoA1 ASN 297 HD21 0.26 -0.04 -0.29 -0.04 7.03 6.92 1nnoA1 ASN 297 HD22 0.11 0.15 -0.22 -0.04 7.74 7.73 1nnoA1 VAL 298 H -0.03 0.74 0.24 -0.55 8.24 8.65 1nnoA1 VAL 298 HA -0.02 0.19 0.70 -0.75 4.13 4.25 1nnoA1 VAL 298 HB -0.04 -0.08 0.17 -0.04 2.12 2.13 1nnoA1 VAL 298 HG13 -0.06 0.00 -0.19 -0.04 0.97 0.68 1nnoA1 VAL 298 HG23 0.01 0.02 -0.18 -0.04 0.95 0.76 1nnoA1 LYS 299 H -0.04 0.73 0.16 -0.55 8.42 8.71 1nnoA1 LYS 299 HA -0.03 0.02 0.36 -0.75 4.32 3.92 1nnoA1 LYS 299 HB2 0.02 0.17 0.13 -0.04 1.87 2.15 1nnoA1 LYS 299 HB3 -0.09 -0.15 0.30 -0.04 1.79 1.81 1nnoA1 LYS 299 HG2 0.04 -0.07 -0.15 -0.04 1.46 1.23 1nnoA1 LYS 299 HG3 0.14 0.09 -0.10 -0.04 1.46 1.55 1nnoA1 LYS 299 HD2 -0.04 -0.04 0.07 -0.04 1.69 1.64 1nnoA1 LYS 299 HD3 0.18 -0.02 0.00 -0.04 1.68 1.80 1nnoA1 LYS 299 HE2 0.11 0.05 -0.01 -0.04 2.99 3.09 1nnoA1 LYS 299 HE3 0.07 -0.02 0.01 -0.04 2.99 3.01 1nnoA1 GLU 300 H -0.22 0.18 0.16 -0.55 8.60 8.17 1nnoA1 GLU 300 HA -0.65 0.06 0.33 -0.75 4.29 3.28 1nnoA1 GLU 300 HB2 -0.63 -0.08 0.05 -0.04 2.09 1.40 1nnoA1 GLU 300 HB3 -0.88 0.07 0.00 -0.04 1.99 1.14 1nnoA1 GLU 300 HG2 -0.09 0.13 0.06 -0.04 2.34 2.41 1nnoA1 GLU 300 HG3 -0.03 0.03 0.11 -0.04 2.34 2.41 1nnoA1 THR 301 H -0.22 0.05 -0.54 -0.55 8.28 7.02 1nnoA1 THR 301 HA -0.14 0.09 0.75 -0.75 4.39 4.34 1nnoA1 THR 301 HB -0.07 0.14 -0.08 -0.04 4.32 4.26 1nnoA1 THR 301 HG23 -0.12 -0.02 -0.31 -0.04 1.22 0.72 1nnoA1 GLY 302 H -0.16 0.33 -0.08 -0.55 8.43 7.98 1nnoA1 GLY 302 HA2 -0.08 0.09 0.31 -0.51 4.01 3.83 1nnoA1 GLY 302 HA3 -0.09 -0.09 0.07 -0.51 4.01 3.39 1nnoA1 LYS 303 H -0.06 0.37 0.08 -0.55 8.42 8.26 1nnoA1 LYS 303 HA -0.03 0.29 0.88 -0.75 4.32 4.70 1nnoA1 LYS 303 HB2 -0.03 -0.08 -0.08 -0.04 1.87 1.64 1nnoA1 LYS 303 HB3 -0.02 0.01 -0.24 -0.04 1.79 1.49 1nnoA1 LYS 303 HG2 -0.05 -0.07 -0.61 -0.04 1.46 0.69 1nnoA1 LYS 303 HG3 -0.03 0.04 -0.23 -0.04 1.46 1.20 1nnoA1 LYS 303 HD2 -0.02 -0.05 -0.33 -0.04 1.69 1.25 1nnoA1 LYS 303 HD3 -0.03 0.03 -0.28 -0.04 1.68 1.36 1nnoA1 LYS 303 HE2 -0.02 -0.03 -0.21 -0.04 2.99 2.69 1nnoA1 LYS 303 HE3 -0.03 0.01 -0.34 -0.04 2.99 2.58 1nnoA1 VAL 304 H -0.02 0.77 0.20 -0.55 8.24 8.64 1nnoA1 VAL 304 HA -0.04 0.27 0.89 -0.75 4.13 4.50 1nnoA1 VAL 304 HB -0.01 -0.00 0.03 -0.04 2.12 2.10 1nnoA1 VAL 304 HG13 -0.04 -0.01 -0.29 -0.04 0.97 0.59 1nnoA1 VAL 304 HG23 0.04 -0.02 -0.24 -0.04 0.95 0.70 1nnoA1 LEU 305 H -0.08 0.63 0.20 -0.55 8.37 8.57 1nnoA1 LEU 305 HA -0.05 0.35 0.89 -0.75 4.35 4.79 1nnoA1 LEU 305 HB2 -0.11 -0.08 -0.05 -0.04 1.64 1.37 1nnoA1 LEU 305 HB3 -0.02 -0.02 -0.20 -0.04 1.64 1.35 1nnoA1 LEU 305 HG -0.02 0.05 -0.25 -0.04 1.64 1.38 1nnoA1 LEU 305 HD13 0.10 0.00 -0.20 -0.04 0.93 0.80 1nnoA1 LEU 305 HD23 0.00 0.00 -0.30 -0.04 0.89 0.56 1nnoA1 LEU 306 H -0.06 0.45 0.19 -0.55 8.37 8.39 1nnoA1 LEU 306 HA -0.10 0.26 0.84 -0.75 4.35 4.59 1nnoA1 LEU 306 HB2 -0.10 -0.10 0.22 -0.04 1.64 1.63 1nnoA1 LEU 306 HB3 -0.11 -0.00 -0.02 -0.04 1.64 1.47 1nnoA1 LEU 306 HG -0.06 0.13 -0.08 -0.04 1.64 1.58 1nnoA1 LEU 306 HD13 -0.07 -0.00 -0.10 -0.04 0.93 0.72 1nnoA1 LEU 306 HD23 -0.07 -0.00 -0.27 -0.04 0.89 0.51 1nnoA1 VAL 307 H -0.09 0.53 0.16 -0.55 8.24 8.29 1nnoA1 VAL 307 HA -0.02 0.16 0.71 -0.75 4.13 4.23 1nnoA1 VAL 307 HB 0.03 -0.11 0.10 -0.04 2.12 2.11 1nnoA1 VAL 307 HG13 0.18 0.01 -0.23 -0.04 0.97 0.89 1nnoA1 VAL 307 HG23 -0.29 0.03 -0.19 -0.04 0.95 0.46 1nnoA1 ASN 308 H -0.09 0.69 0.35 -0.55 8.53 8.94 1nnoA1 ASN 308 HA -0.36 0.16 0.76 -0.75 4.76 4.57 1nnoA1 ASN 308 HB2 -0.19 0.04 0.06 -0.04 2.88 2.74 1nnoA1 ASN 308 HB3 -0.13 -0.00 0.28 -0.04 2.79 2.89 1nnoA1 ASN 308 HD21 -0.29 -0.03 -0.02 -0.04 7.03 6.65 1nnoA1 ASN 308 HD22 -0.30 0.01 -0.13 -0.04 7.74 7.28 1nnoA1 TYR 309 H -0.81 0.51 0.29 -0.55 8.29 7.74 1nnoA1 TYR 309 HA -0.19 0.20 0.65 -0.75 4.56 4.47 1nnoA1 TYR 309 HB2 -0.66 -0.03 0.07 -0.04 3.06 2.40 1nnoA1 TYR 309 HB3 -0.31 0.01 -0.09 -0.04 2.98 2.54 1nnoA1 TYR 309 HD2 -0.25 0.03 -0.17 -0.04 7.15 6.72 1nnoA1 TYR 309 HE2 -1.11 0.03 -0.24 -0.04 6.85 5.49 1nnoA1 LYS 310 H -0.22 0.15 -0.27 -0.55 8.42 7.51 1nnoA1 LYS 310 HA 0.13 0.08 0.37 -0.75 4.32 4.14 1nnoA1 LYS 310 HB2 -0.17 0.01 0.10 -0.04 1.87 1.77 1nnoA1 LYS 310 HB3 -0.05 0.01 0.01 -0.04 1.79 1.72 1nnoA1 LYS 310 HG2 0.08 -0.00 -0.01 -0.04 1.46 1.49 1nnoA1 LYS 310 HG3 0.11 0.01 0.06 -0.04 1.46 1.60 1nnoA1 LYS 310 HD2 -0.06 0.00 0.01 -0.04 1.69 1.61 1nnoA1 LYS 310 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.60 1nnoA1 LYS 310 HE2 0.09 0.01 0.01 -0.04 2.99 3.06 1nnoA1 LYS 310 HE3 0.02 0.00 -0.00 -0.04 2.99 2.97 1nnoA1 ASP 311 H -0.02 0.20 -0.39 -0.55 8.40 7.65 1nnoA1 ASP 311 HA 0.06 0.15 0.73 -0.75 4.63 4.81 1nnoA1 ASP 311 HB2 0.02 0.04 -0.09 -0.04 2.71 2.63 1nnoA1 ASP 311 HB3 -0.01 0.15 0.17 -0.04 2.70 2.98 1nnoA1 ILE 312 H 0.06 0.27 -0.12 -0.55 8.25 7.91 1nnoA1 ILE 312 HA -0.05 0.11 0.26 -0.75 4.18 3.74 1nnoA1 ILE 312 HB -0.21 0.08 0.01 -0.04 1.89 1.73 1nnoA1 ILE 312 HG12 -0.04 0.03 -0.05 -0.04 1.49 1.39 1nnoA1 ILE 312 HG13 -0.14 -0.01 -0.00 -0.04 1.21 1.01 1nnoA1 ILE 312 HG23 0.11 0.01 -0.11 -0.04 0.93 0.90 1nnoA1 ILE 312 HD13 -0.10 -0.01 -0.11 -0.04 0.88 0.62 1nnoA1 ASP 313 H 0.01 -0.02 -0.58 -0.55 8.40 7.26 1nnoA1 ASP 313 HA -0.01 0.17 0.60 -0.75 4.63 4.63 1nnoA1 ASP 313 HB2 0.01 -0.03 -0.01 -0.04 2.71 2.64 1nnoA1 ASP 313 HB3 0.00 0.02 -0.02 -0.04 2.70 2.66 1nnoA1 ASN 314 H -0.00 0.15 -0.18 -0.55 8.53 7.95 1nnoA1 ASN 314 HA -0.01 0.15 0.77 -0.75 4.76 4.91 1nnoA1 ASN 314 HB2 -0.01 -0.02 0.17 -0.04 2.88 2.98 1nnoA1 ASN 314 HB3 -0.01 0.03 0.03 -0.04 2.79 2.79 1nnoA1 ASN 314 HD21 -0.00 0.00 -0.05 -0.04 7.03 6.94 1nnoA1 ASN 314 HD22 -0.00 -0.00 0.00 -0.04 7.74 7.69 1nnoA1 LEU 315 H -0.02 0.17 -0.11 -0.55 8.37 7.86 1nnoA1 LEU 315 HA -0.02 0.17 0.53 -0.75 4.35 4.28 1nnoA1 LEU 315 HB2 -0.01 0.03 -0.02 -0.04 1.64 1.60 1nnoA1 LEU 315 HB3 -0.00 -0.03 -0.04 -0.04 1.64 1.53 1nnoA1 LEU 315 HG 0.04 -0.00 -0.20 -0.04 1.64 1.44 1nnoA1 LEU 315 HD13 0.00 0.05 -0.15 -0.04 0.93 0.80 1nnoA1 LEU 315 HD23 0.05 -0.01 -0.15 -0.04 0.89 0.74 1nnoA1 THR 316 H -0.04 0.26 0.25 -0.55 8.28 8.19 1nnoA1 THR 316 HA -0.03 0.14 0.84 -0.75 4.39 4.59 1nnoA1 THR 316 HB -0.07 -0.05 0.19 -0.04 4.32 4.35 1nnoA1 THR 316 HG23 -0.06 -0.00 -0.10 -0.04 1.22 1.02 1nnoA1 VAL 317 H -0.02 0.26 0.14 -0.55 8.24 8.06 1nnoA1 VAL 317 HA -0.03 0.33 0.96 -0.75 4.13 4.63 1nnoA1 VAL 317 HB 0.02 0.02 -0.02 -0.04 2.12 2.09 1nnoA1 VAL 317 HG13 0.03 -0.01 -0.38 -0.04 0.97 0.57 1nnoA1 VAL 317 HG23 0.07 0.00 -0.32 -0.04 0.95 0.66 1nnoA1 THR 318 H -0.05 0.36 0.16 -0.55 8.28 8.20 1nnoA1 THR 318 HA -0.04 0.16 0.90 -0.75 4.39 4.66 1nnoA1 THR 318 HB -0.07 -0.04 0.15 -0.04 4.32 4.32 1nnoA1 THR 318 HG23 -0.05 0.03 -0.14 -0.04 1.22 1.01 1nnoA1 SER 319 H -0.02 0.21 0.09 -0.55 8.46 8.19 1nnoA1 SER 319 HA -0.02 0.10 0.63 -0.75 4.49 4.44 1nnoA1 SER 319 HB2 -0.01 -0.00 0.04 -0.04 3.95 3.94 1nnoA1 SER 319 HB3 -0.01 0.01 0.05 -0.04 3.93 3.94 1nnoA1 ILE 320 H -0.03 0.70 0.25 -0.55 8.25 8.63 1nnoA1 ILE 320 HA -0.02 0.14 0.87 -0.75 4.18 4.41 1nnoA1 ILE 320 HB -0.03 0.03 0.11 -0.04 1.89 1.96 1nnoA1 ILE 320 HG12 -0.03 0.03 -0.15 -0.04 1.49 1.29 1nnoA1 ILE 320 HG13 -0.04 0.03 -0.24 -0.04 1.21 0.93 1nnoA1 ILE 320 HG23 -0.02 0.02 -0.21 -0.04 0.93 0.67 1nnoA1 ILE 320 HD13 -0.03 -0.03 -0.30 -0.04 0.88 0.48 1nnoA1 GLY 321 H -0.02 0.14 0.15 -0.55 8.43 8.16 1nnoA1 GLY 321 HA2 -0.03 0.13 0.64 -0.51 4.01 4.24 1nnoA1 GLY 321 HA3 -0.02 0.05 0.33 -0.51 4.01 3.86 1nnoA1 ALA 322 H -0.03 0.65 0.19 -0.55 8.40 8.66 1nnoA1 ALA 322 HA -0.03 0.13 0.78 -0.75 4.34 4.46 1nnoA1 ALA 322 HB3 -0.02 -0.03 -0.05 -0.04 1.41 1.27 1nnoA1 ALA 323 H -0.02 0.25 0.12 -0.55 8.40 8.20 1nnoA1 ALA 323 HA -0.02 0.14 0.60 -0.75 4.34 4.31 1nnoA1 ALA 323 HB3 0.01 0.02 -0.13 -0.04 1.41 1.27 1nnoA1 PRO 324 HA -0.23 0.04 0.38 -0.51 4.44 4.12 1nnoA1 PRO 324 HB2 -0.01 0.05 -0.02 -0.04 2.28 2.26 1nnoA1 PRO 324 HB3 -0.43 0.11 0.04 -0.04 2.02 1.69 1nnoA1 PRO 324 HG2 -0.03 0.05 0.07 -0.04 2.03 2.09 1nnoA1 PRO 324 HG3 -0.10 -0.05 0.05 -0.04 2.03 1.89 1nnoA1 PRO 324 HD2 0.01 0.15 0.16 -0.04 3.68 3.96 1nnoA1 PRO 324 HD3 -0.02 0.14 0.18 -0.04 3.65 3.91 1nnoA1 PHE 325 H -0.45 0.45 0.16 -0.55 8.34 7.95 1nnoA1 PHE 325 HA -0.01 -0.01 0.18 -0.75 4.62 4.02 1nnoA1 PHE 325 HB2 -0.00 0.10 -0.02 -0.04 3.15 3.19 1nnoA1 PHE 325 HB3 -0.01 -0.07 0.14 -0.04 3.06 3.08 1nnoA1 PHE 325 HD2 -0.01 0.01 -0.23 -0.04 7.28 7.00 1nnoA1 PHE 325 HE2 0.00 -0.03 -0.11 -0.04 7.38 7.20 1nnoA1 PHE 325 HZ 0.03 0.17 -0.06 -0.04 7.32 7.42 1nnoA1 LEU 326 H -0.00 0.15 0.09 -0.55 8.37 8.06 1nnoA1 LEU 326 HA 0.07 0.06 0.28 -0.75 4.35 4.01 1nnoA1 LEU 326 HB2 0.02 -0.06 -0.20 -0.04 1.64 1.36 1nnoA1 LEU 326 HB3 0.05 0.02 -0.17 -0.04 1.64 1.49 1nnoA1 LEU 326 HG -0.01 0.22 0.04 -0.04 1.64 1.84 1nnoA1 LEU 326 HD13 -0.01 0.03 -0.30 -0.04 0.93 0.60 1nnoA1 LEU 326 HD23 0.00 -0.04 -0.18 -0.04 0.89 0.63 1nnoA1 HIS 327 H 0.11 0.37 0.15 -0.55 8.41 8.50 1nnoA1 HIS 327 HA 0.06 0.12 0.91 -0.75 4.63 4.97 1nnoA1 HIS 327 HB2 0.06 0.10 -0.02 -0.04 3.26 3.37 1nnoA1 HIS 327 HB3 -0.00 -0.14 0.37 -0.04 3.20 3.39 1nnoA1 HIS 327 HD2 -0.13 -0.04 0.12 -0.04 6.97 6.88 1nnoA1 HIS 327 HE1 0.20 0.01 0.01 -0.04 7.75 7.92 1nnoA1 ASP 328 H 0.08 0.14 0.31 -0.55 8.40 8.38 1nnoA1 ASP 328 HA -0.07 0.18 0.96 -0.75 4.63 4.94 1nnoA1 ASP 328 HB2 -0.04 0.25 0.30 -0.04 2.71 3.17 1nnoA1 ASP 328 HB3 -0.20 0.00 0.11 -0.04 2.70 2.58 1nnoA1 GLY 329 H 0.01 0.34 0.38 -0.55 8.43 8.61 1nnoA1 GLY 329 HA2 0.08 -0.06 0.36 -0.51 4.01 3.88 1nnoA1 GLY 329 HA3 -0.38 0.05 0.70 -0.51 4.01 3.87 1nnoA1 GLY 330 H -0.08 0.52 0.29 -0.55 8.43 8.62 1nnoA1 GLY 330 HA2 0.09 0.05 0.79 -0.51 4.01 4.43 1nnoA1 GLY 330 HA3 0.23 0.26 0.48 -0.51 4.01 4.47 1nnoA1 TRP 331 H 0.59 0.15 0.23 -0.55 7.97 8.39 1nnoA1 TRP 331 HA 0.22 0.11 0.62 -0.75 4.62 4.82 1nnoA1 TRP 331 HB2 0.15 0.12 0.16 -0.04 3.23 3.62 1nnoA1 TRP 331 HB3 0.29 -0.06 0.13 -0.04 3.23 3.55 1nnoA1 TRP 331 HD1 -0.29 0.08 0.08 -0.04 7.22 7.06 1nnoA1 TRP 331 HE1 0.13 0.09 0.04 -0.04 10.20 10.42 1nnoA1 TRP 331 HE3 0.19 0.24 -0.45 -0.04 7.59 7.52 1nnoA1 TRP 331 HZ2 0.05 0.27 -0.13 -0.04 7.44 7.59 1nnoA1 TRP 331 HZ3 0.09 -0.02 -0.55 -0.04 7.13 6.60 1nnoA1 TRP 331 HH2 -0.02 -0.07 -0.17 -0.04 7.19 6.89 1nnoA1 ASP 332 H 0.51 0.05 0.31 -0.55 8.40 8.72 1nnoA1 ASP 332 HA 0.38 0.18 0.53 -0.75 4.63 4.97 1nnoA1 ASP 332 HB2 0.26 0.02 0.18 -0.04 2.71 3.13 1nnoA1 ASP 332 HB3 0.27 0.09 0.14 -0.04 2.70 3.16 1nnoA1 SER 333 H 0.20 0.14 0.13 -0.55 8.46 8.38 1nnoA1 SER 333 HA 0.06 0.25 0.33 -0.75 4.49 4.38 1nnoA1 SER 333 HB2 -0.00 0.06 0.06 -0.04 3.95 4.02 1nnoA1 SER 333 HB3 0.08 0.01 0.09 -0.04 3.93 4.07 1nnoA1 SER 334 H 0.10 -0.01 -0.16 -0.55 8.46 7.84 1nnoA1 SER 334 HA -0.13 0.20 0.47 -0.75 4.49 4.28 1nnoA1 SER 334 HB2 -0.01 0.06 0.10 -0.04 3.95 4.05 1nnoA1 SER 334 HB3 0.05 -0.00 0.08 -0.04 3.93 4.01 1nnoA1 HIS 335 H 0.11 0.29 -0.47 -0.55 8.41 7.80 1nnoA1 HIS 335 HA -0.49 0.03 0.28 -0.75 4.63 3.70 1nnoA1 HIS 335 HB2 -0.49 0.20 -0.11 -0.04 3.26 2.82 1nnoA1 HIS 335 HB3 -1.08 -0.08 0.24 -0.04 3.20 2.23 1nnoA1 HIS 335 HD2 0.01 0.15 0.02 -0.04 6.97 7.11 1nnoA1 HIS 335 HE1 -0.13 0.23 0.04 -0.04 7.75 7.84 1nnoA1 ARG 336 H 0.01 -0.18 -0.01 -0.55 8.46 7.72 1nnoA1 ARG 336 HA -0.42 0.23 0.95 -0.75 4.34 4.35 1nnoA1 ARG 336 HB2 -0.19 0.17 -0.23 -0.04 1.90 1.61 1nnoA1 ARG 336 HB3 -0.34 -0.04 -0.04 -0.04 1.80 1.34 1nnoA1 ARG 336 HG2 -0.30 -0.10 0.13 -0.04 1.67 1.36 1nnoA1 ARG 336 HG3 -0.22 0.10 -0.01 -0.04 1.67 1.51 1nnoA1 ARG 336 HD2 -1.54 0.03 -0.16 -0.04 3.22 1.51 1nnoA1 ARG 336 HD3 -0.47 -0.26 0.02 -0.04 3.22 2.47 1nnoA1 TYR 337 H 0.32 -0.09 0.19 -0.55 8.29 8.15 1nnoA1 TYR 337 HA 0.20 0.31 0.97 -0.75 4.56 5.29 1nnoA1 TYR 337 HB2 0.21 -0.05 0.08 -0.04 3.06 3.26 1nnoA1 TYR 337 HB3 -0.07 0.07 -0.14 -0.04 2.98 2.80 1nnoA1 TYR 337 HD2 0.05 -0.03 -0.10 -0.04 7.15 7.03 1nnoA1 TYR 337 HE2 0.18 0.03 -0.04 -0.04 6.85 6.97 1nnoA1 PHE 338 H 0.34 0.73 0.24 -0.55 8.34 9.10 1nnoA1 PHE 338 HA -0.05 0.18 0.62 -0.75 4.62 4.62 1nnoA1 PHE 338 HB2 -0.21 -0.00 -0.09 -0.04 3.15 2.81 1nnoA1 PHE 338 HB3 -0.09 -0.07 0.13 -0.04 3.06 3.00 1nnoA1 PHE 338 HD2 -0.44 -0.04 -0.27 -0.04 7.28 6.49 1nnoA1 PHE 338 HE2 -0.23 0.06 -0.38 -0.04 7.38 6.80 1nnoA1 PHE 338 HZ -0.17 0.00 -0.33 -0.04 7.32 6.78 1nnoA1 MET 339 H -0.41 0.71 0.20 -0.55 8.47 8.43 1nnoA1 MET 339 HA -0.67 0.16 0.66 -0.75 4.52 3.92 1nnoA1 MET 339 HB2 -1.84 0.06 0.13 -0.04 2.15 0.46 1nnoA1 MET 339 HB3 -2.29 -0.02 -0.09 -0.04 2.03 -0.41 1nnoA1 MET 339 HG2 -0.45 0.05 -0.09 -0.04 2.63 2.10 1nnoA1 MET 339 HG3 -1.33 -0.03 -0.12 -0.04 2.56 1.04 1nnoA1 MET 339 HE3 -0.04 0.01 -0.18 -0.04 2.10 1.85 1nnoA1 THR 340 H -0.54 0.73 0.25 -0.55 8.28 8.17 1nnoA1 THR 340 HA -0.40 0.21 1.02 -0.75 4.39 4.47 1nnoA1 THR 340 HB -1.39 -0.03 -0.36 -0.04 4.32 2.50 1nnoA1 THR 340 HG23 -0.18 0.01 -0.13 -0.04 1.22 0.88 1nnoA1 ALA 341 H -0.05 0.63 0.30 -0.55 8.40 8.74 1nnoA1 ALA 341 HA 0.01 0.14 0.91 -0.75 4.34 4.65 1nnoA1 ALA 341 HB3 0.07 -0.00 0.01 -0.04 1.41 1.44 1nnoA1 ALA 342 H 0.03 0.63 0.18 -0.55 8.40 8.70 1nnoA1 ALA 342 HA 0.09 0.18 0.29 -0.75 4.34 4.14 1nnoA1 ALA 342 HB3 0.05 0.08 -0.11 -0.04 1.41 1.39 1nnoA1 ASN 343 H 0.09 0.36 -0.21 -0.55 8.53 8.22 1nnoA1 ASN 343 HA 0.07 0.03 0.29 -0.75 4.76 4.40 1nnoA1 ASN 343 HB2 0.02 -0.08 -0.02 -0.04 2.88 2.75 1nnoA1 ASN 343 HB3 0.05 0.27 0.12 -0.04 2.79 3.19 1nnoA1 ASN 343 HD21 -0.28 0.01 0.04 -0.04 7.03 6.76 1nnoA1 ASN 343 HD22 -0.14 -0.01 0.08 -0.04 7.74 7.64 1nnoA1 ASN 344 H 0.07 0.24 -0.06 -0.55 8.53 8.23 1nnoA1 ASN 344 HA -0.06 0.07 0.54 -0.75 4.76 4.56 1nnoA1 ASN 344 HB2 -0.33 0.02 0.00 -0.04 2.88 2.53 1nnoA1 ASN 344 HB3 -0.33 0.06 0.14 -0.04 2.79 2.62 1nnoA1 ASN 344 HD21 -0.40 -0.03 0.04 -0.04 7.03 6.59 1nnoA1 ASN 344 HD22 -1.30 0.01 -0.02 -0.04 7.74 6.39 1nnoA1 SER 345 H 0.10 0.44 -0.38 -0.55 8.46 8.07 1nnoA1 SER 345 HA 0.09 0.15 0.77 -0.75 4.49 4.75 1nnoA1 SER 345 HB2 0.10 0.18 0.08 -0.04 3.95 4.26 1nnoA1 SER 345 HB3 0.07 -0.09 0.06 -0.04 3.93 3.93 1nnoA1 ASN 346 H 0.07 0.27 -0.11 -0.55 8.53 8.21 1nnoA1 ASN 346 HA 0.09 0.03 0.32 -0.75 4.76 4.44 1nnoA1 ASN 346 HB2 0.05 0.17 -0.12 -0.04 2.88 2.93 1nnoA1 ASN 346 HB3 0.06 0.06 0.06 -0.04 2.79 2.92 1nnoA1 ASN 346 HD21 0.02 -0.04 -0.06 -0.04 7.03 6.91 1nnoA1 ASN 346 HD22 0.02 0.03 -0.13 -0.04 7.74 7.63 1nnoA1 LYS 347 H 0.07 0.24 -0.28 -0.55 8.42 7.89 1nnoA1 LYS 347 HA 0.06 0.32 0.95 -0.75 4.32 4.90 1nnoA1 LYS 347 HB2 0.03 -0.06 -0.19 -0.04 1.87 1.61 1nnoA1 LYS 347 HB3 0.03 -0.08 -0.22 -0.04 1.79 1.48 1nnoA1 LYS 347 HG2 0.04 -0.00 -0.32 -0.04 1.46 1.14 1nnoA1 LYS 347 HG3 0.04 0.31 -0.33 -0.04 1.46 1.44 1nnoA1 LYS 347 HD2 0.02 -0.03 -0.13 -0.04 1.69 1.51 1nnoA1 LYS 347 HD3 0.02 -0.05 -0.21 -0.04 1.68 1.40 1nnoA1 LYS 347 HE2 0.03 0.07 -0.07 -0.04 2.99 2.97 1nnoA1 LYS 347 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.91 1nnoA1 VAL 348 H 0.04 0.51 0.14 -0.55 8.24 8.38 1nnoA1 VAL 348 HA -0.00 0.12 0.96 -0.75 4.13 4.45 1nnoA1 VAL 348 HB 0.09 0.01 0.00 -0.04 2.12 2.18 1nnoA1 VAL 348 HG13 -0.14 -0.01 -0.34 -0.04 0.97 0.44 1nnoA1 VAL 348 HG23 0.20 -0.02 -0.29 -0.04 0.95 0.80 1nnoA1 ALA 349 H -0.09 0.41 0.22 -0.55 8.40 8.39 1nnoA1 ALA 349 HA -0.10 0.19 0.77 -0.75 4.34 4.45 1nnoA1 ALA 349 HB3 -0.08 -0.01 0.00 -0.04 1.41 1.29 1nnoA1 VAL 350 H -0.22 0.55 0.31 -0.55 8.24 8.33 1nnoA1 VAL 350 HA -0.32 0.27 0.89 -0.75 4.13 4.21 1nnoA1 VAL 350 HB -0.68 -0.08 0.14 -0.04 2.12 1.46 1nnoA1 VAL 350 HG13 -1.14 -0.04 -0.25 -0.04 0.97 -0.49 1nnoA1 VAL 350 HG23 -0.36 0.03 -0.19 -0.04 0.95 0.39 1nnoA1 ILE 351 H -0.04 0.63 0.16 -0.55 8.25 8.44 1nnoA1 ILE 351 HA -0.03 0.23 1.18 -0.75 4.18 4.80 1nnoA1 ILE 351 HB 0.20 0.06 0.02 -0.04 1.89 2.13 1nnoA1 ILE 351 HG12 0.04 -0.00 -0.19 -0.04 1.49 1.29 1nnoA1 ILE 351 HG13 -0.00 0.07 -0.17 -0.04 1.21 1.07 1nnoA1 ILE 351 HG23 0.08 -0.01 -0.31 -0.04 0.93 0.65 1nnoA1 ILE 351 HD13 -0.02 0.04 -0.38 -0.04 0.88 0.48 1nnoA1 ASP 352 H 0.01 0.60 0.25 -0.55 8.40 8.72 1nnoA1 ASP 352 HA -0.08 0.06 0.65 -0.75 4.63 4.51 1nnoA1 ASP 352 HB2 0.13 0.07 0.05 -0.04 2.71 2.92 1nnoA1 ASP 352 HB3 0.03 -0.04 0.10 -0.04 2.70 2.75 1nnoA1 SER 353 H -0.01 0.79 0.42 -0.55 8.46 9.11 1nnoA1 SER 353 HA 0.07 0.13 0.52 -0.75 4.49 4.45 1nnoA1 SER 353 HB2 0.15 -0.10 0.06 -0.04 3.95 4.02 1nnoA1 SER 353 HB3 0.37 0.03 -0.01 -0.04 3.93 4.28 1nnoA1 LYS 354 H -0.12 0.06 -0.07 -0.55 8.42 7.73 1nnoA1 LYS 354 HA -0.06 0.17 0.63 -0.75 4.32 4.31 1nnoA1 LYS 354 HB2 -0.14 0.02 0.09 -0.04 1.87 1.80 1nnoA1 LYS 354 HB3 -0.10 -0.10 0.11 -0.04 1.79 1.66 1nnoA1 LYS 354 HG2 -0.00 0.02 -0.21 -0.04 1.46 1.23 1nnoA1 LYS 354 HG3 -0.07 0.06 0.02 -0.04 1.46 1.43 1nnoA1 LYS 354 HD2 -0.08 0.03 0.01 -0.04 1.69 1.60 1nnoA1 LYS 354 HD3 -0.05 -0.04 -0.02 -0.04 1.68 1.54 1nnoA1 LYS 354 HE2 -0.03 0.04 -0.01 -0.04 2.99 2.94 1nnoA1 LYS 354 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1nnoA1 ASP 355 H -0.01 0.01 -0.09 -0.55 8.40 7.76 1nnoA1 ASP 355 HA 0.04 0.18 0.45 -0.75 4.63 4.54 1nnoA1 ASP 355 HB2 0.04 -0.06 -0.03 -0.04 2.71 2.61 1nnoA1 ASP 355 HB3 0.03 0.07 0.04 -0.04 2.70 2.79 1nnoA1 ARG 356 H 0.02 -0.06 -0.96 -0.55 8.46 6.91 1nnoA1 ARG 356 HA -0.01 0.10 0.23 -0.75 4.34 3.91 1nnoA1 ARG 356 HB2 -0.08 0.07 -0.10 -0.04 1.90 1.75 1nnoA1 ARG 356 HB3 -0.08 -0.06 0.01 -0.04 1.80 1.63 1nnoA1 ARG 356 HG2 -0.03 0.07 -0.14 -0.04 1.67 1.53 1nnoA1 ARG 356 HG3 -0.04 0.15 -0.41 -0.04 1.67 1.33 1nnoA1 ARG 356 HD2 -0.91 0.00 -0.09 -0.04 3.22 2.19 1nnoA1 ARG 356 HD3 -0.31 -0.02 -0.11 -0.04 3.22 2.74 1nnoA1 ARG 357 H 0.00 0.30 0.03 -0.55 8.46 8.24 1nnoA1 ARG 357 HA -0.02 0.14 0.62 -0.75 4.34 4.34 1nnoA1 ARG 357 HB2 -0.01 0.01 0.02 -0.04 1.90 1.87 1nnoA1 ARG 357 HB3 -0.01 0.20 -0.25 -0.04 1.80 1.71 1nnoA1 ARG 357 HG2 0.02 -0.14 -0.36 -0.04 1.67 1.15 1nnoA1 ARG 357 HG3 0.02 -0.08 -0.41 -0.04 1.67 1.15 1nnoA1 ARG 357 HD2 0.02 0.07 -0.12 -0.04 3.22 3.16 1nnoA1 ARG 357 HD3 0.05 -0.09 -0.12 -0.04 3.22 3.02 1nnoA1 LEU 358 H -0.03 0.21 0.12 -0.55 8.37 8.13 1nnoA1 LEU 358 HA -0.07 0.12 0.83 -0.75 4.35 4.47 1nnoA1 LEU 358 HB2 -0.04 0.07 0.10 -0.04 1.64 1.74 1nnoA1 LEU 358 HB3 -0.04 -0.01 0.21 -0.04 1.64 1.76 1nnoA1 LEU 358 HG -0.08 -0.08 -0.23 -0.04 1.64 1.21 1nnoA1 LEU 358 HD13 -0.09 0.07 0.06 -0.04 0.93 0.93 1nnoA1 LEU 358 HD23 -0.04 0.09 0.02 -0.04 0.89 0.92 1nnoA1 SER 359 H -0.19 0.42 0.31 -0.55 8.46 8.46 1nnoA1 SER 359 HA -0.11 0.10 0.54 -0.75 4.49 4.26 1nnoA1 SER 359 HB2 -0.82 -0.00 0.00 -0.04 3.95 3.09 1nnoA1 SER 359 HB3 -0.84 0.01 -0.03 -0.04 3.93 3.04 1nnoA1 ALA 360 H -0.27 0.23 0.13 -0.55 8.40 7.94 1nnoA1 ALA 360 HA -0.08 0.10 0.28 -0.75 4.34 3.88 1nnoA1 ALA 360 HB3 -0.10 0.07 0.02 -0.04 1.41 1.36 1nnoA1 LEU 361 H -0.02 0.29 0.08 -0.55 8.37 8.18 1nnoA1 LEU 361 HA -0.04 0.16 0.74 -0.75 4.35 4.45 1nnoA1 LEU 361 HB2 -0.00 -0.00 0.11 -0.04 1.64 1.70 1nnoA1 LEU 361 HB3 -0.00 0.01 -0.09 -0.04 1.64 1.52 1nnoA1 LEU 361 HG -0.04 -0.05 -0.29 -0.04 1.64 1.22 1nnoA1 LEU 361 HD13 -0.01 0.05 -0.06 -0.04 0.93 0.88 1nnoA1 LEU 361 HD23 -0.03 -0.00 -0.15 -0.04 0.89 0.66 1nnoA1 VAL 362 H 0.00 0.53 0.11 -0.55 8.24 8.34 1nnoA1 VAL 362 HA 0.06 0.18 0.82 -0.75 4.13 4.44 1nnoA1 VAL 362 HB 0.09 -0.09 -0.03 -0.04 2.12 2.05 1nnoA1 VAL 362 HG13 0.09 0.06 -0.23 -0.04 0.97 0.85 1nnoA1 VAL 362 HG23 0.10 0.08 -0.16 -0.04 0.95 0.93 1nnoA1 ASP 363 H 0.05 0.15 0.18 -0.55 8.40 8.23 1nnoA1 ASP 363 HA 0.05 0.16 0.56 -0.75 4.63 4.65 1nnoA1 ASP 363 HB2 0.04 -0.07 0.19 -0.04 2.71 2.83 1nnoA1 ASP 363 HB3 0.03 0.09 0.04 -0.04 2.70 2.83 1nnoA1 VAL 364 H 0.09 0.71 0.32 -0.55 8.24 8.81 1nnoA1 VAL 364 HA 0.09 0.12 0.75 -0.75 4.13 4.34 1nnoA1 VAL 364 HB 0.41 -0.25 0.06 -0.04 2.12 2.29 1nnoA1 VAL 364 HG13 0.16 0.01 -0.31 -0.04 0.97 0.79 1nnoA1 VAL 364 HG23 0.18 0.07 -0.24 -0.04 0.95 0.92 1nnoA1 GLY 365 H 0.23 0.02 -0.05 -0.55 8.43 8.08 1nnoA1 GLY 365 HA2 -0.12 0.18 0.54 -0.51 4.01 4.09 1nnoA1 GLY 365 HA3 -0.62 -0.06 0.21 -0.51 4.01 3.03 1nnoA1 LYS 366 H -0.10 0.07 0.00 -0.55 8.42 7.84 1nnoA1 LYS 366 HA 0.04 0.14 0.50 -0.75 4.32 4.25 1nnoA1 LYS 366 HB2 -0.01 -0.08 -0.04 -0.04 1.87 1.71 1nnoA1 LYS 366 HB3 0.01 0.04 -0.01 -0.04 1.79 1.79 1nnoA1 LYS 366 HG2 -0.00 0.06 0.01 -0.04 1.46 1.50 1nnoA1 LYS 366 HG3 -0.00 0.03 -0.02 -0.04 1.46 1.42 1nnoA1 LYS 366 HD2 -0.01 0.11 -0.00 -0.04 1.69 1.74 1nnoA1 LYS 366 HD3 -0.01 0.03 0.00 -0.04 1.68 1.66 1nnoA1 LYS 366 HE2 -0.03 0.05 -0.01 -0.04 2.99 2.96 1nnoA1 LYS 366 HE3 -0.05 -0.15 0.00 -0.04 2.99 2.75 1nnoA1 THR 367 H 0.07 0.28 0.25 -0.55 8.28 8.33 1nnoA1 THR 367 HA 0.06 0.40 0.45 -0.75 4.39 4.54 1nnoA1 THR 367 HB 0.06 -0.25 0.25 -0.04 4.32 4.34 1nnoA1 THR 367 HG23 0.01 0.03 -0.06 -0.04 1.22 1.16 1nnoA1 PRO 368 HA -0.28 0.08 0.36 -0.51 4.44 4.09 1nnoA1 PRO 368 HB2 0.01 -0.03 -0.12 -0.04 2.28 2.10 1nnoA1 PRO 368 HB3 -0.12 -0.00 -0.10 -0.04 2.02 1.76 1nnoA1 PRO 368 HG2 0.08 0.03 -0.19 -0.04 2.03 1.91 1nnoA1 PRO 368 HG3 0.15 0.09 -0.26 -0.04 2.03 1.96 1nnoA1 PRO 368 HD2 0.09 0.09 0.29 -0.04 3.68 4.11 1nnoA1 PRO 368 HD3 0.17 0.32 0.07 -0.04 3.65 4.16 1nnoA1 HIS 369 H -0.10 0.59 0.21 -0.55 8.41 8.57 1nnoA1 HIS 369 HA 0.01 0.06 0.69 -0.75 4.63 4.64 1nnoA1 HIS 369 HB2 -0.03 0.03 -0.02 -0.04 3.26 3.20 1nnoA1 HIS 369 HB3 -0.10 0.08 0.19 -0.04 3.20 3.32 1nnoA1 HIS 369 HD2 0.01 0.01 0.07 -0.04 6.97 7.01 1nnoA1 HIS 369 HE1 -0.38 -0.03 0.07 -0.04 7.75 7.36 1nnoA1 PRO 370 HA -0.13 -0.07 0.52 -0.51 4.44 4.25 1nnoA1 PRO 370 HB2 0.15 0.06 -0.31 -0.04 2.28 2.14 1nnoA1 PRO 370 HB3 -0.38 0.06 0.04 -0.04 2.02 1.71 1nnoA1 PRO 370 HG2 0.26 0.10 -0.12 -0.04 2.03 2.23 1nnoA1 PRO 370 HG3 0.32 0.03 -0.12 -0.04 2.03 2.22 1nnoA1 PRO 370 HD2 -0.04 0.14 -0.01 -0.04 3.68 3.73 1nnoA1 PRO 370 HD3 -0.02 0.04 -0.28 -0.04 3.65 3.35 1nnoA1 GLY 371 H -0.16 0.08 -0.26 -0.55 8.43 7.55 1nnoA1 GLY 371 HA2 0.10 0.04 0.38 -0.51 4.01 4.01 1nnoA1 GLY 371 HA3 0.33 0.11 0.79 -0.51 4.01 4.73 1nnoA1 ARG 372 H 0.09 0.23 0.30 -0.55 8.46 8.53 1nnoA1 ARG 372 HA 0.01 0.20 0.56 -0.75 4.34 4.35 1nnoA1 ARG 372 HB2 -0.25 -0.01 0.16 -0.04 1.90 1.76 1nnoA1 ARG 372 HB3 -1.12 0.03 0.07 -0.04 1.80 0.73 1nnoA1 ARG 372 HG2 -0.20 0.01 0.18 -0.04 1.67 1.62 1nnoA1 ARG 372 HG3 -0.06 -0.01 0.01 -0.04 1.67 1.57 1nnoA1 ARG 372 HD2 -0.30 -0.01 0.08 -0.04 3.22 2.96 1nnoA1 ARG 372 HD3 -0.00 0.01 0.12 -0.04 3.22 3.30 1nnoA1 GLY 373 H 0.02 0.26 0.07 -0.55 8.43 8.23 1nnoA1 GLY 373 HA2 -0.45 0.12 0.44 -0.51 4.01 3.61 1nnoA1 GLY 373 HA3 -0.35 0.07 0.53 -0.51 4.01 3.76 1nnoA1 ALA 374 H -0.67 0.28 0.23 -0.55 8.40 7.70 1nnoA1 ALA 374 HA 0.14 0.05 0.70 -0.75 4.34 4.47 1nnoA1 ALA 374 HB3 0.05 0.02 -0.24 -0.04 1.41 1.20 1nnoA1 ASN 375 H 0.24 0.08 0.10 -0.55 8.53 8.40 1nnoA1 ASN 375 HA 0.20 0.30 1.05 -0.75 4.76 5.56 1nnoA1 ASN 375 HB2 0.20 0.10 0.11 -0.04 2.88 3.25 1nnoA1 ASN 375 HB3 0.18 -0.07 0.03 -0.04 2.79 2.89 1nnoA1 ASN 375 HD21 0.75 0.44 0.05 -0.04 7.03 8.24 1nnoA1 ASN 375 HD22 0.44 0.29 -0.04 -0.04 7.74 8.38 1nnoA1 PHE 376 H -0.05 0.54 0.29 -0.55 8.34 8.57 1nnoA1 PHE 376 HA 0.04 0.09 0.43 -0.75 4.62 4.43 1nnoA1 PHE 376 HB2 0.03 0.05 -0.01 -0.04 3.15 3.19 1nnoA1 PHE 376 HB3 0.04 0.13 -0.24 -0.04 3.06 2.95 1nnoA1 PHE 376 HD2 0.02 0.07 -0.50 -0.04 7.28 6.83 1nnoA1 PHE 376 HE2 -0.01 -0.01 -0.21 -0.04 7.38 7.11 1nnoA1 PHE 376 HZ 0.03 -0.01 -0.20 -0.04 7.32 7.09 1nnoA1 VAL 377 H 0.16 0.22 0.07 -0.55 8.24 8.13 1nnoA1 VAL 377 HA -0.06 0.02 0.56 -0.75 4.13 3.89 1nnoA1 VAL 377 HB 0.06 0.02 0.12 -0.04 2.12 2.28 1nnoA1 VAL 377 HG13 0.02 -0.00 -0.25 -0.04 0.97 0.69 1nnoA1 VAL 377 HG23 0.02 -0.01 -0.05 -0.04 0.95 0.87 1nnoA1 HIS 378 H -0.04 0.63 0.06 -0.55 8.41 8.51 1nnoA1 HIS 378 HA 0.10 0.16 0.57 -0.75 4.63 4.71 1nnoA1 HIS 378 HB2 -0.17 0.08 0.01 -0.04 3.26 3.14 1nnoA1 HIS 378 HB3 -0.07 -0.08 0.03 -0.04 3.20 3.04 1nnoA1 HIS 378 HD2 0.15 0.04 -0.09 -0.04 6.97 7.02 1nnoA1 HIS 378 HE1 -0.24 0.06 -0.01 -0.04 7.75 7.52 1nnoA1 PRO 379 HA 0.01 0.11 0.39 -0.51 4.44 4.44 1nnoA1 PRO 379 HB2 -0.04 0.03 -0.01 -0.04 2.28 2.22 1nnoA1 PRO 379 HB3 -0.04 0.07 0.10 -0.04 2.02 2.12 1nnoA1 PRO 379 HG2 -0.25 -0.07 0.07 -0.04 2.03 1.74 1nnoA1 PRO 379 HG3 -0.16 0.06 0.05 -0.04 2.03 1.94 1nnoA1 PRO 379 HD2 -0.73 0.03 0.23 -0.04 3.68 3.16 1nnoA1 PRO 379 HD3 -0.12 0.31 0.20 -0.04 3.65 4.00 1nnoA1 LYS 380 H 0.44 -0.02 -0.26 -0.55 8.42 8.03 1nnoA1 LYS 380 HA -0.02 0.26 0.91 -0.75 4.32 4.72 1nnoA1 LYS 380 HB2 -0.13 0.00 -0.04 -0.04 1.87 1.66 1nnoA1 LYS 380 HB3 -0.47 -0.06 0.04 -0.04 1.79 1.26 1nnoA1 LYS 380 HG2 -0.46 0.04 -0.38 -0.04 1.46 0.62 1nnoA1 LYS 380 HG3 -0.15 0.01 -0.02 -0.04 1.46 1.26 1nnoA1 LYS 380 HD2 -0.24 -0.02 -0.04 -0.04 1.69 1.35 1nnoA1 LYS 380 HD3 -1.01 0.01 -0.07 -0.04 1.68 0.56 1nnoA1 LYS 380 HE2 -0.06 0.02 -0.09 -0.04 2.99 2.83 1nnoA1 LYS 380 HE3 -0.04 -0.02 -0.04 -0.04 2.99 2.86 1nnoA1 TYR 381 H -0.26 -0.02 -0.04 -0.55 8.29 7.41 1nnoA1 TYR 381 HA -0.49 0.17 0.53 -0.75 4.56 4.02 1nnoA1 TYR 381 HB2 -0.70 -0.01 -0.04 -0.04 3.06 2.26 1nnoA1 TYR 381 HB3 -0.65 0.01 0.03 -0.04 2.98 2.33 1nnoA1 TYR 381 HD2 -1.56 -0.00 -0.09 -0.04 7.15 5.45 1nnoA1 TYR 381 HE2 -0.24 -0.01 -0.06 -0.04 6.85 6.50 1nnoA1 GLY 382 H -0.02 0.20 -0.46 -0.55 8.43 7.60 1nnoA1 GLY 382 HA2 -0.22 0.09 0.22 -0.51 4.01 3.59 1nnoA1 GLY 382 HA3 -0.95 0.11 0.48 -0.51 4.01 3.14 1nnoA1 PRO 383 HA -0.10 0.08 0.48 -0.51 4.44 4.39 1nnoA1 PRO 383 HB2 -0.06 -0.08 0.03 -0.04 2.28 2.13 1nnoA1 PRO 383 HB3 -0.02 0.03 0.02 -0.04 2.02 2.01 1nnoA1 PRO 383 HG2 -0.01 0.00 0.05 -0.04 2.03 2.04 1nnoA1 PRO 383 HG3 -0.03 0.06 0.05 -0.04 2.03 2.07 1nnoA1 PRO 383 HD2 -0.32 0.09 0.18 -0.04 3.68 3.59 1nnoA1 PRO 383 HD3 -0.25 0.13 0.18 -0.04 3.65 3.66 1nnoA1 VAL 384 H -0.23 0.64 0.44 -0.55 8.24 8.54 1nnoA1 VAL 384 HA -0.05 0.25 1.08 -0.75 4.13 4.65 1nnoA1 VAL 384 HB -0.13 -0.09 -0.00 -0.04 2.12 1.85 1nnoA1 VAL 384 HG13 -0.18 0.03 -0.41 -0.04 0.97 0.38 1nnoA1 VAL 384 HG23 -0.76 0.01 -0.10 -0.04 0.95 0.06 1nnoA1 TRP 385 H 0.20 0.54 0.37 -0.55 7.97 8.53 1nnoA1 TRP 385 HA 0.08 0.22 0.84 -0.75 4.62 5.00 1nnoA1 TRP 385 HB2 0.12 -0.08 -0.04 -0.04 3.23 3.19 1nnoA1 TRP 385 HB3 0.09 -0.02 0.05 -0.04 3.23 3.31 1nnoA1 TRP 385 HD1 0.23 0.04 -0.08 -0.04 7.22 7.37 1nnoA1 TRP 385 HE1 0.17 0.34 -0.03 -0.04 10.20 10.64 1nnoA1 TRP 385 HE3 0.05 -0.06 -0.33 -0.04 7.59 7.21 1nnoA1 TRP 385 HZ2 -0.05 -0.00 -0.30 -0.04 7.44 7.05 1nnoA1 TRP 385 HZ3 -0.00 -0.04 -0.28 -0.04 7.13 6.77 1nnoA1 TRP 385 HH2 -0.07 -0.06 -0.27 -0.04 7.19 6.76 1nnoA1 SER 386 H -0.45 0.50 0.31 -0.55 8.46 8.27 1nnoA1 SER 386 HA -0.14 0.38 1.22 -0.75 4.49 5.19 1nnoA1 SER 386 HB2 -0.07 -0.02 -0.10 -0.04 3.95 3.73 1nnoA1 SER 386 HB3 0.07 -0.05 -0.11 -0.04 3.93 3.80 1nnoA1 THR 387 H -0.18 0.52 0.28 -0.55 8.28 8.36 1nnoA1 THR 387 HA -0.36 0.10 0.76 -0.75 4.39 4.14 1nnoA1 THR 387 HB -0.50 0.04 -0.17 -0.04 4.32 3.66 1nnoA1 THR 387 HG23 -0.03 -0.01 -0.11 -0.04 1.22 1.04 1nnoA1 SER 388 H -0.14 0.18 -0.02 -0.55 8.46 7.94 1nnoA1 SER 388 HA 0.06 0.22 0.84 -0.75 4.49 4.85 1nnoA1 SER 388 HB2 0.04 0.07 0.02 -0.04 3.95 4.04 1nnoA1 SER 388 HB3 0.03 -0.01 -0.05 -0.04 3.93 3.86 1nnoA1 HIS 389 H 0.19 0.31 0.17 -0.55 8.41 8.53 1nnoA1 HIS 389 HA 0.05 0.12 1.01 -0.75 4.63 5.06 1nnoA1 HIS 389 HB2 0.02 0.02 -0.01 -0.04 3.26 3.26 1nnoA1 HIS 389 HB3 0.03 0.33 -0.07 -0.04 3.20 3.45 1nnoA1 HIS 389 HD2 0.04 0.16 -0.80 -0.04 6.97 6.33 1nnoA1 HIS 389 HE1 0.02 -0.12 -0.16 -0.04 7.75 7.45 1nnoA1 LEU 390 H 0.11 0.68 0.37 -0.55 8.37 8.98 1nnoA1 LEU 390 HA 0.04 -0.06 0.84 -0.75 4.35 4.42 1nnoA1 LEU 390 HB2 0.04 0.18 0.22 -0.04 1.64 2.04 1nnoA1 LEU 390 HB3 0.01 -0.02 -0.03 -0.04 1.64 1.56 1nnoA1 LEU 390 HG -0.10 0.28 -0.00 -0.04 1.64 1.77 1nnoA1 LEU 390 HD13 -0.04 -0.00 -0.01 -0.04 0.93 0.84 1nnoA1 LEU 390 HD23 0.04 -0.07 -0.09 -0.04 0.89 0.73 1nnoA1 GLY 391 H 0.10 0.51 0.18 -0.55 8.43 8.67 1nnoA1 GLY 391 HA2 0.01 0.13 0.65 -0.51 4.01 4.30 1nnoA1 GLY 391 HA3 0.03 -0.02 0.22 -0.51 4.01 3.73 1nnoA1 ASP 392 H 0.07 0.28 -0.22 -0.55 8.40 7.99 1nnoA1 ASP 392 HA 0.01 0.14 0.46 -0.75 4.63 4.49 1nnoA1 ASP 392 HB2 -0.02 -0.06 0.13 -0.04 2.71 2.72 1nnoA1 ASP 392 HB3 -0.02 0.19 -0.09 -0.04 2.70 2.74 1nnoA1 GLY 393 H 0.02 0.18 0.01 -0.55 8.43 8.09 1nnoA1 GLY 393 HA2 0.06 0.38 0.28 -0.51 4.01 4.22 1nnoA1 GLY 393 HA3 0.05 0.03 0.12 -0.51 4.01 3.70 1nnoA1 SER 394 H -0.01 -0.00 -0.37 -0.55 8.46 7.53 1nnoA1 SER 394 HA 0.05 0.27 0.72 -0.75 4.49 4.78 1nnoA1 SER 394 HB2 -0.03 0.07 -0.00 -0.04 3.95 3.94 1nnoA1 SER 394 HB3 -0.05 -0.04 -0.00 -0.04 3.93 3.79 1nnoA1 ILE 395 H 0.05 0.53 0.27 -0.55 8.25 8.55 1nnoA1 ILE 395 HA 0.15 0.25 0.96 -0.75 4.18 4.79 1nnoA1 ILE 395 HB -0.08 -0.13 0.03 -0.04 1.89 1.67 1nnoA1 ILE 395 HG12 0.05 0.02 -0.23 -0.04 1.49 1.29 1nnoA1 ILE 395 HG13 0.07 -0.03 -0.56 -0.04 1.21 0.65 1nnoA1 ILE 395 HG23 -0.08 0.01 -0.29 -0.04 0.93 0.53 1nnoA1 ILE 395 HD13 -0.07 -0.01 -0.26 -0.04 0.88 0.50 1nnoA1 SER 396 H 0.21 0.40 0.20 -0.55 8.46 8.73 1nnoA1 SER 396 HA 0.07 0.20 0.90 -0.75 4.49 4.90 1nnoA1 SER 396 HB2 0.17 -0.03 0.10 -0.04 3.95 4.15 1nnoA1 SER 396 HB3 0.13 0.07 -0.07 -0.04 3.93 4.01 1nnoA1 LEU 397 H 0.01 0.64 0.31 -0.55 8.37 8.78 1nnoA1 LEU 397 HA 0.03 0.14 0.75 -0.75 4.35 4.51 1nnoA1 LEU 397 HB2 -0.06 -0.09 0.08 -0.04 1.64 1.52 1nnoA1 LEU 397 HB3 -0.04 -0.01 -0.10 -0.04 1.64 1.46 1nnoA1 LEU 397 HG 0.07 0.05 -0.32 -0.04 1.64 1.40 1nnoA1 LEU 397 HD13 0.27 -0.01 -0.18 -0.04 0.93 0.96 1nnoA1 LEU 397 HD23 0.20 0.01 -0.29 -0.04 0.89 0.77 1nnoA1 ILE 398 H 0.13 0.62 0.27 -0.55 8.25 8.71 1nnoA1 ILE 398 HA 0.02 0.32 1.18 -0.75 4.18 4.94 1nnoA1 ILE 398 HB 0.36 0.01 0.05 -0.04 1.89 2.27 1nnoA1 ILE 398 HG12 0.15 0.03 -0.32 -0.04 1.49 1.30 1nnoA1 ILE 398 HG13 0.22 -0.06 -0.42 -0.04 1.21 0.91 1nnoA1 ILE 398 HG23 0.20 0.03 -0.26 -0.04 0.93 0.86 1nnoA1 ILE 398 HD13 0.36 -0.01 -0.21 -0.04 0.88 0.98 1nnoA1 GLY 399 H -0.04 0.45 0.32 -0.55 8.43 8.61 1nnoA1 GLY 399 HA2 -0.12 0.17 0.48 -0.51 4.01 4.03 1nnoA1 GLY 399 HA3 -0.13 0.18 0.20 -0.51 4.01 3.74 1nnoA1 THR 400 H -0.13 0.68 0.29 -0.55 8.28 8.58 1nnoA1 THR 400 HA -0.56 0.17 0.95 -0.75 4.39 4.20 1nnoA1 THR 400 HB 0.17 -0.12 0.16 -0.04 4.32 4.49 1nnoA1 THR 400 HG23 0.24 0.08 -0.22 -0.04 1.22 1.28 1nnoA1 ASP 401 H -0.34 0.24 -0.20 -0.55 8.40 7.55 1nnoA1 ASP 401 HA -0.09 0.17 0.92 -0.75 4.63 4.88 1nnoA1 ASP 401 HB2 -0.03 0.06 -0.06 -0.04 2.71 2.64 1nnoA1 ASP 401 HB3 -0.03 0.10 0.16 -0.04 2.70 2.90 1nnoA1 PRO 402 HA -0.23 0.15 0.40 -0.51 4.44 4.25 1nnoA1 PRO 402 HB2 0.05 0.01 -0.05 -0.04 2.28 2.25 1nnoA1 PRO 402 HB3 -0.04 0.11 0.03 -0.04 2.02 2.07 1nnoA1 PRO 402 HG2 0.10 0.04 -0.04 -0.04 2.03 2.09 1nnoA1 PRO 402 HG3 -0.72 0.07 -0.11 -0.04 2.03 1.23 1nnoA1 PRO 402 HD2 0.01 0.07 0.12 -0.04 3.68 3.84 1nnoA1 PRO 402 HD3 -0.37 0.22 -0.32 -0.04 3.65 3.14 1nnoA1 LYS 403 H 0.00 0.05 -0.15 -0.55 8.42 7.78 1nnoA1 LYS 403 HA -0.00 0.15 0.48 -0.75 4.32 4.20 1nnoA1 LYS 403 HB2 0.03 -0.10 0.12 -0.04 1.87 1.89 1nnoA1 LYS 403 HB3 0.01 0.06 0.00 -0.04 1.79 1.83 1nnoA1 LYS 403 HG2 0.04 0.05 0.01 -0.04 1.46 1.52 1nnoA1 LYS 403 HG3 0.07 -0.06 0.02 -0.04 1.46 1.44 1nnoA1 LYS 403 HD2 0.03 0.02 0.01 -0.04 1.69 1.71 1nnoA1 LYS 403 HD3 0.05 0.03 0.00 -0.04 1.68 1.71 1nnoA1 LYS 403 HE2 0.06 0.04 0.01 -0.04 2.99 3.06 1nnoA1 LYS 403 HE3 0.11 -0.01 0.02 -0.04 2.99 3.07 1nnoA1 ASN 404 H 0.03 0.01 -0.07 -0.55 8.53 7.96 1nnoA1 ASN 404 HA -0.10 0.23 0.73 -0.75 4.76 4.86 1nnoA1 ASN 404 HB2 0.09 -0.03 0.05 -0.04 2.88 2.95 1nnoA1 ASN 404 HB3 -0.17 0.05 0.09 -0.04 2.79 2.72 1nnoA1 ASN 404 HD21 0.01 0.02 -0.02 -0.04 7.03 7.00 1nnoA1 ASN 404 HD22 0.05 -0.00 0.01 -0.04 7.74 7.75 1nnoA1 HIS 405 H 0.04 0.17 -0.36 -0.55 8.41 7.72 1nnoA1 HIS 405 HA -0.07 0.18 0.76 -0.75 4.63 4.75 1nnoA1 HIS 405 HB2 -0.02 0.01 0.19 -0.04 3.26 3.40 1nnoA1 HIS 405 HB3 0.14 -0.03 0.15 -0.04 3.20 3.41 1nnoA1 HIS 405 HD2 0.23 0.04 -0.12 -0.04 6.97 7.08 1nnoA1 HIS 405 HE1 0.02 -0.04 -0.05 -0.04 7.75 7.63 1nnoA1 PRO 406 HA -0.16 0.01 0.50 -0.51 4.44 4.29 1nnoA1 PRO 406 HB2 -0.08 -0.00 0.02 -0.04 2.28 2.17 1nnoA1 PRO 406 HB3 -0.07 0.27 0.17 -0.04 2.02 2.35 1nnoA1 PRO 406 HG2 -0.11 -0.06 0.05 -0.04 2.03 1.86 1nnoA1 PRO 406 HG3 -0.08 0.07 0.04 -0.04 2.03 2.02 1nnoA1 PRO 406 HD2 -0.14 0.16 -0.21 -0.04 3.68 3.45 1nnoA1 PRO 406 HD3 -0.09 0.30 -0.37 -0.04 3.65 3.44 1nnoA1 GLN 407 H -0.21 0.13 -0.22 -0.55 8.47 7.63 1nnoA1 GLN 407 HA -0.15 0.11 0.33 -0.75 4.36 3.89 1nnoA1 GLN 407 HB2 -0.27 0.02 0.07 -0.04 2.15 1.93 1nnoA1 GLN 407 HB3 -0.24 -0.02 0.06 -0.04 2.02 1.78 1nnoA1 GLN 407 HG2 -1.49 0.08 -0.34 -0.04 2.40 0.60 1nnoA1 GLN 407 HG3 -0.66 -0.00 -0.06 -0.04 2.39 1.62 1nnoA1 GLN 407 HE21 -0.16 0.07 0.03 -0.04 6.97 6.86 1nnoA1 GLN 407 HE22 -0.27 -0.00 -0.02 -0.04 7.69 7.36 1nnoA1 TYR 408 H -0.14 0.20 -0.49 -0.55 8.29 7.31 1nnoA1 TYR 408 HA -0.09 0.20 0.82 -0.75 4.56 4.74 1nnoA1 TYR 408 HB2 -0.06 0.10 0.05 -0.04 3.06 3.11 1nnoA1 TYR 408 HB3 -0.12 -0.10 0.08 -0.04 2.98 2.80 1nnoA1 TYR 408 HD2 0.04 0.09 -0.03 -0.04 7.15 7.22 1nnoA1 TYR 408 HE2 0.14 0.05 -0.04 -0.04 6.85 6.95 1nnoA1 ALA 409 H -0.19 0.18 -0.12 -0.55 8.40 7.72 1nnoA1 ALA 409 HA -0.70 -0.10 0.15 -0.75 4.34 2.93 1nnoA1 ALA 409 HB3 -0.88 0.03 -0.06 -0.04 1.41 0.46 1nnoA1 TRP 410 H -0.58 0.59 0.28 -0.55 7.97 7.72 1nnoA1 TRP 410 HA -0.05 -0.01 0.27 -0.75 4.62 4.07 1nnoA1 TRP 410 HB2 -0.03 0.17 0.07 -0.04 3.23 3.40 1nnoA1 TRP 410 HB3 -0.04 -0.09 0.03 -0.04 3.23 3.09 1nnoA1 TRP 410 HD1 -0.04 0.11 -0.15 -0.04 7.22 7.10 1nnoA1 TRP 410 HE1 -0.09 -0.01 -0.09 -0.04 10.20 9.96 1nnoA1 TRP 410 HE3 -0.12 0.07 0.01 -0.04 7.59 7.51 1nnoA1 TRP 410 HZ2 -0.91 -0.04 -0.10 -0.04 7.44 6.35 1nnoA1 TRP 410 HZ3 -0.23 -0.02 -0.04 -0.04 7.13 6.80 1nnoA1 TRP 410 HH2 -1.27 -0.06 -0.07 -0.04 7.19 5.76 1nnoA1 LYS 411 H 0.02 0.26 0.04 -0.55 8.42 8.19 1nnoA1 LYS 411 HA 0.07 0.17 0.92 -0.75 4.32 4.74 1nnoA1 LYS 411 HB2 0.02 0.11 0.02 -0.04 1.87 1.98 1nnoA1 LYS 411 HB3 0.01 -0.02 -0.13 -0.04 1.79 1.61 1nnoA1 LYS 411 HG2 0.05 -0.01 -0.12 -0.04 1.46 1.34 1nnoA1 LYS 411 HG3 0.03 0.20 -0.44 -0.04 1.46 1.21 1nnoA1 LYS 411 HD2 0.07 0.04 0.03 -0.04 1.69 1.79 1nnoA1 LYS 411 HD3 0.04 -0.08 -0.03 -0.04 1.68 1.57 1nnoA1 LYS 411 HE2 -0.01 0.11 -0.08 -0.04 2.99 2.97 1nnoA1 LYS 411 HE3 0.01 -0.08 0.02 -0.04 2.99 2.90 1nnoA1 LYS 412 H 0.02 0.20 0.08 -0.55 8.42 8.17 1nnoA1 LYS 412 HA 0.00 0.11 0.62 -0.75 4.32 4.30 1nnoA1 LYS 412 HB2 0.04 0.09 0.13 -0.04 1.87 2.09 1nnoA1 LYS 412 HB3 0.00 -0.01 0.22 -0.04 1.79 1.96 1nnoA1 LYS 412 HG2 0.02 0.04 0.03 -0.04 1.46 1.51 1nnoA1 LYS 412 HG3 0.07 -0.02 -0.00 -0.04 1.46 1.46 1nnoA1 LYS 412 HD2 -0.01 -0.01 -0.11 -0.04 1.69 1.52 1nnoA1 LYS 412 HD3 0.02 -0.09 -0.08 -0.04 1.68 1.49 1nnoA1 LYS 412 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.92 1nnoA1 LYS 412 HE3 0.02 0.09 0.03 -0.04 2.99 3.09 1nnoA1 VAL 413 H -0.16 0.45 0.35 -0.55 8.24 8.33 1nnoA1 VAL 413 HA -0.39 0.05 0.35 -0.75 4.13 3.38 1nnoA1 VAL 413 HB -0.35 0.07 0.17 -0.04 2.12 1.98 1nnoA1 VAL 413 HG13 -0.65 0.01 -0.18 -0.04 0.97 0.10 1nnoA1 VAL 413 HG23 -1.27 -0.01 0.02 -0.04 0.95 -0.35 1nnoA1 ALA 414 H -0.20 0.37 0.13 -0.55 8.40 8.16 1nnoA1 ALA 414 HA -0.09 0.15 0.58 -0.75 4.34 4.22 1nnoA1 ALA 414 HB3 0.00 0.00 -0.08 -0.04 1.41 1.30 1nnoA1 GLU 415 H 0.03 0.27 0.18 -0.55 8.60 8.54 1nnoA1 GLU 415 HA 0.02 0.31 1.00 -0.75 4.29 4.87 1nnoA1 GLU 415 HB2 0.01 0.01 -0.22 -0.04 2.09 1.84 1nnoA1 GLU 415 HB3 0.02 -0.01 0.02 -0.04 1.99 1.98 1nnoA1 GLU 415 HG2 0.02 0.05 -0.07 -0.04 2.34 2.30 1nnoA1 GLU 415 HG3 0.02 0.00 -0.04 -0.04 2.34 2.28 1nnoA1 LEU 416 H 0.01 0.55 0.37 -0.55 8.37 8.76 1nnoA1 LEU 416 HA 0.04 0.22 0.81 -0.75 4.35 4.67 1nnoA1 LEU 416 HB2 -0.21 -0.06 -0.01 -0.04 1.64 1.33 1nnoA1 LEU 416 HB3 -0.37 0.02 -0.01 -0.04 1.64 1.24 1nnoA1 LEU 416 HG -0.05 -0.04 -0.25 -0.04 1.64 1.26 1nnoA1 LEU 416 HD13 -0.59 -0.01 -0.16 -0.04 0.93 0.13 1nnoA1 LEU 416 HD23 0.01 0.04 -0.01 -0.04 0.89 0.89 1nnoA1 GLN 417 H 0.26 0.25 0.10 -0.55 8.47 8.52 1nnoA1 GLN 417 HA 0.14 0.19 1.13 -0.75 4.36 5.07 1nnoA1 GLN 417 HB2 0.18 -0.02 0.10 -0.04 2.15 2.38 1nnoA1 GLN 417 HB3 0.15 0.09 -0.01 -0.04 2.02 2.21 1nnoA1 GLN 417 HG2 0.09 -0.05 -0.39 -0.04 2.40 2.01 1nnoA1 GLN 417 HG3 0.08 0.00 -0.10 -0.04 2.39 2.32 1nnoA1 GLN 417 HE21 0.03 -0.15 -0.19 -0.04 6.97 6.61 1nnoA1 GLN 417 HE22 0.07 0.09 -0.16 -0.04 7.69 7.65 1nnoA1 GLY 418 H 0.16 0.79 0.24 -0.55 8.43 9.07 1nnoA1 GLY 418 HA2 -0.00 0.10 0.67 -0.51 4.01 4.27 1nnoA1 GLY 418 HA3 0.05 0.01 0.35 -0.51 4.01 3.91 1nnoA1 GLN 419 H -0.30 0.13 0.11 -0.55 8.47 7.87 1nnoA1 GLN 419 HA 0.05 0.08 0.39 -0.75 4.36 4.13 1nnoA1 GLN 419 HB2 -0.10 0.07 0.01 -0.04 2.15 2.09 1nnoA1 GLN 419 HB3 -0.05 -0.03 0.02 -0.04 2.02 1.92 1nnoA1 GLN 419 HG2 -0.41 -0.00 -0.04 -0.04 2.40 1.91 1nnoA1 GLN 419 HG3 -0.44 -0.03 0.00 -0.04 2.39 1.88 1nnoA1 GLN 419 HE21 -0.14 -0.00 -0.31 -0.04 6.97 6.47 1nnoA1 GLN 419 HE22 -0.18 -0.03 -0.28 -0.04 7.69 7.17 1nnoA1 GLY 420 H -0.01 0.19 -0.08 -0.55 8.43 7.98 1nnoA1 GLY 420 HA2 0.03 -0.04 0.21 -0.51 4.01 3.70 1nnoA1 GLY 420 HA3 0.01 0.12 0.50 -0.51 4.01 4.13 1nnoA1 GLY 421 H 0.02 0.07 -0.04 -0.55 8.43 7.94 1nnoA1 GLY 421 HA2 0.04 0.32 0.12 -0.51 4.01 3.99 1nnoA1 GLY 421 HA3 0.03 0.08 0.05 -0.51 4.01 3.66 1nnoA1 GLY 422 H 0.04 0.41 0.32 -0.55 8.43 8.66 1nnoA1 GLY 422 HA2 0.08 0.06 0.28 -0.51 4.01 3.92 1nnoA1 GLY 422 HA3 0.07 0.08 0.34 -0.51 4.01 3.98 1nnoA1 SER 423 H 0.04 0.32 0.12 -0.55 8.46 8.39 1nnoA1 SER 423 HA 0.00 0.01 0.62 -0.75 4.49 4.37 1nnoA1 SER 423 HB2 0.03 0.10 0.13 -0.04 3.95 4.17 1nnoA1 SER 423 HB3 0.04 -0.02 0.01 -0.04 3.93 3.92 1nnoA1 LEU 424 H -0.04 -0.01 0.17 -0.55 8.37 7.95 1nnoA1 LEU 424 HA -0.40 0.26 0.97 -0.75 4.35 4.43 1nnoA1 LEU 424 HB2 -0.13 -0.08 0.07 -0.04 1.64 1.46 1nnoA1 LEU 424 HB3 -0.53 -0.02 -0.00 -0.04 1.64 1.04 1nnoA1 LEU 424 HG -0.63 0.00 0.03 -0.04 1.64 1.00 1nnoA1 LEU 424 HD13 -0.23 0.04 -0.15 -0.04 0.93 0.55 1nnoA1 LEU 424 HD23 0.13 -0.00 -0.01 -0.04 0.89 0.96 1nnoA1 PHE 425 H 0.08 -0.00 0.27 -0.55 8.34 8.13 1nnoA1 PHE 425 HA 0.10 0.30 0.89 -0.75 4.62 5.16 1nnoA1 PHE 425 HB2 0.06 -0.18 0.19 -0.04 3.15 3.18 1nnoA1 PHE 425 HB3 0.05 0.16 0.12 -0.04 3.06 3.35 1nnoA1 PHE 425 HD2 0.06 -0.14 0.13 -0.04 7.28 7.28 1nnoA1 PHE 425 HE2 0.09 -0.02 0.04 -0.04 7.38 7.45 1nnoA1 PHE 425 HZ 0.17 0.03 0.02 -0.04 7.32 7.51 1nnoA1 ILE 426 H 0.14 0.37 0.28 -0.55 8.25 8.49 1nnoA1 ILE 426 HA 0.16 0.30 1.08 -0.75 4.18 4.97 1nnoA1 ILE 426 HB 0.01 -0.10 -0.06 -0.04 1.89 1.70 1nnoA1 ILE 426 HG12 0.05 0.00 -0.23 -0.04 1.49 1.27 1nnoA1 ILE 426 HG13 0.09 0.15 -0.04 -0.04 1.21 1.37 1nnoA1 ILE 426 HG23 -0.10 0.02 -0.11 -0.04 0.93 0.69 1nnoA1 ILE 426 HD13 -0.05 -0.03 -0.28 -0.04 0.88 0.48 1nnoA1 LYS 427 H 0.25 0.67 0.37 -0.55 8.42 9.15 1nnoA1 LYS 427 HA 0.19 0.26 1.04 -0.75 4.32 5.06 1nnoA1 LYS 427 HB2 0.19 0.02 -0.21 -0.04 1.87 1.83 1nnoA1 LYS 427 HB3 0.34 -0.14 -0.09 -0.04 1.79 1.87 1nnoA1 LYS 427 HG2 0.24 -0.07 -0.29 -0.04 1.46 1.30 1nnoA1 LYS 427 HG3 0.39 -0.03 0.11 -0.04 1.46 1.89 1nnoA1 LYS 427 HD2 0.17 0.12 0.31 -0.04 1.69 2.24 1nnoA1 LYS 427 HD3 0.09 0.11 0.10 -0.04 1.68 1.95 1nnoA1 LYS 427 HE2 0.15 -0.13 0.19 -0.04 2.99 3.17 1nnoA1 LYS 427 HE3 0.21 0.06 0.24 -0.04 2.99 3.46 1nnoA1 THR 428 H 0.20 0.39 0.32 -0.55 8.28 8.65 1nnoA1 THR 428 HA 0.31 0.12 0.46 -0.75 4.39 4.54 1nnoA1 THR 428 HB 0.09 0.04 -0.08 -0.04 4.32 4.33 1nnoA1 THR 428 HG23 0.14 -0.02 -0.21 -0.04 1.22 1.08 1nnoA1 HIS 429 H -0.04 0.40 0.20 -0.55 8.41 8.43 1nnoA1 HIS 429 HA -0.18 0.19 0.66 -0.75 4.63 4.54 1nnoA1 HIS 429 HB2 -1.47 0.03 -0.18 -0.04 3.26 1.60 1nnoA1 HIS 429 HB3 -0.45 -0.08 0.05 -0.04 3.20 2.68 1nnoA1 HIS 429 HD2 -0.06 0.04 0.04 -0.04 6.97 6.95 1nnoA1 HIS 429 HE1 0.03 0.06 -0.03 -0.04 7.75 7.76 1nnoA1 PRO 430 HA 0.01 0.10 0.49 -0.51 4.44 4.53 1nnoA1 PRO 430 HB2 -0.04 -0.04 0.16 -0.04 2.28 2.32 1nnoA1 PRO 430 HB3 -0.03 0.04 0.11 -0.04 2.02 2.10 1nnoA1 PRO 430 HG2 -0.23 0.07 0.11 -0.04 2.03 1.94 1nnoA1 PRO 430 HG3 -0.12 0.08 0.11 -0.04 2.03 2.05 1nnoA1 PRO 430 HD2 -1.34 0.10 0.21 -0.04 3.68 2.61 1nnoA1 PRO 430 HD3 -0.32 0.15 0.11 -0.04 3.65 3.55 1nnoA1 LYS 431 H 0.48 0.08 -0.09 -0.55 8.42 8.34 1nnoA1 LYS 431 HA 0.11 0.05 0.30 -0.75 4.32 4.03 1nnoA1 LYS 431 HB2 0.11 0.01 0.03 -0.04 1.87 1.99 1nnoA1 LYS 431 HB3 0.09 -0.03 0.07 -0.04 1.79 1.89 1nnoA1 LYS 431 HG2 0.27 -0.09 0.07 -0.04 1.46 1.67 1nnoA1 LYS 431 HG3 0.12 0.20 0.06 -0.04 1.46 1.81 1nnoA1 LYS 431 HD2 0.07 -0.01 0.03 -0.04 1.69 1.74 1nnoA1 LYS 431 HD3 0.08 0.00 -0.00 -0.04 1.68 1.72 1nnoA1 LYS 431 HE2 0.08 -0.01 0.00 -0.04 2.99 3.02 1nnoA1 LYS 431 HE3 0.07 0.02 0.02 -0.04 2.99 3.06 1nnoA1 SER 432 H 0.19 0.13 -0.49 -0.55 8.46 7.74 1nnoA1 SER 432 HA 0.17 0.08 0.69 -0.75 4.49 4.67 1nnoA1 SER 432 HB2 0.39 0.10 0.06 -0.04 3.95 4.46 1nnoA1 SER 432 HB3 0.15 -0.02 0.18 -0.04 3.93 4.20 1nnoA1 SER 433 H 0.06 0.13 0.15 -0.55 8.46 8.26 1nnoA1 SER 433 HA -0.03 0.28 0.89 -0.75 4.49 4.87 1nnoA1 SER 433 HB2 -0.11 -0.11 0.18 -0.04 3.95 3.87 1nnoA1 SER 433 HB3 -0.04 0.09 0.02 -0.04 3.93 3.96 1nnoA1 HIS 434 H 0.17 0.07 -0.09 -0.55 8.41 8.01 1nnoA1 HIS 434 HA -0.05 0.31 1.05 -0.75 4.63 5.19 1nnoA1 HIS 434 HB2 0.13 -0.07 0.01 -0.04 3.26 3.28 1nnoA1 HIS 434 HB3 -0.45 -0.00 -0.04 -0.04 3.20 2.66 1nnoA1 HIS 434 HD2 -0.08 0.08 -0.12 -0.04 6.97 6.80 1nnoA1 HIS 434 HE1 0.06 0.13 -0.05 -0.04 7.75 7.84 1nnoA1 LEU 435 H -0.01 0.37 0.23 -0.55 8.37 8.41 1nnoA1 LEU 435 HA 0.11 0.37 0.97 -0.75 4.35 5.06 1nnoA1 LEU 435 HB2 -0.22 0.00 -0.22 -0.04 1.64 1.16 1nnoA1 LEU 435 HB3 0.06 -0.12 0.06 -0.04 1.64 1.60 1nnoA1 LEU 435 HG 0.03 0.03 -0.26 -0.04 1.64 1.40 1nnoA1 LEU 435 HD13 -0.10 0.06 -0.18 -0.04 0.93 0.67 1nnoA1 LEU 435 HD23 -0.31 -0.02 -0.21 -0.04 0.89 0.31 1nnoA1 TYR 436 H 0.44 0.55 0.28 -0.55 8.29 9.00 1nnoA1 TYR 436 HA 0.20 0.38 1.14 -0.75 4.56 5.52 1nnoA1 TYR 436 HB2 0.20 -0.06 0.03 -0.04 3.06 3.19 1nnoA1 TYR 436 HB3 0.29 0.03 -0.00 -0.04 2.98 3.26 1nnoA1 TYR 436 HD2 0.27 0.08 -0.17 -0.04 7.15 7.29 1nnoA1 TYR 436 HE2 0.17 0.01 -0.19 -0.04 6.85 6.80 1nnoA1 VAL 437 H 0.23 0.59 0.38 -0.55 8.24 8.89 1nnoA1 VAL 437 HA 0.20 0.31 0.98 -0.75 4.13 4.86 1nnoA1 VAL 437 HB 0.12 0.01 0.15 -0.04 2.12 2.37 1nnoA1 VAL 437 HG13 0.26 0.02 -0.34 -0.04 0.97 0.87 1nnoA1 VAL 437 HG23 0.08 0.03 -0.03 -0.04 0.95 0.99 1nnoA1 ASP 438 H 0.17 0.37 0.36 -0.55 8.40 8.76 1nnoA1 ASP 438 HA 0.06 0.21 0.96 -0.75 4.63 5.12 1nnoA1 ASP 438 HB2 0.09 0.18 0.14 -0.04 2.71 3.08 1nnoA1 ASP 438 HB3 0.20 0.02 0.03 -0.04 2.70 2.91 1nnoA1 THR 439 H -0.01 0.37 0.16 -0.55 8.28 8.25 1nnoA1 THR 439 HA -0.00 0.09 0.53 -0.75 4.39 4.25 1nnoA1 THR 439 HB -0.02 -0.00 0.02 -0.04 4.32 4.27 1nnoA1 THR 439 HG23 -0.02 -0.02 -0.22 -0.04 1.22 0.92 1nnoA1 THR 440 H -0.04 -0.05 0.14 -0.55 8.28 7.78 1nnoA1 THR 440 HA -0.12 0.20 0.54 -0.75 4.39 4.26 1nnoA1 THR 440 HB -0.40 -0.05 0.12 -0.04 4.32 3.96 1nnoA1 THR 440 HG23 -0.44 -0.00 -0.12 -0.04 1.22 0.62 1nnoA1 PHE 441 H 0.00 0.41 -0.04 -0.55 8.34 8.16 1nnoA1 PHE 441 HA -0.03 0.24 0.95 -0.75 4.62 5.03 1nnoA1 PHE 441 HB2 -0.03 -0.01 0.08 -0.04 3.15 3.16 1nnoA1 PHE 441 HB3 -0.03 -0.02 0.17 -0.04 3.06 3.14 1nnoA1 PHE 441 HD2 -0.04 0.03 -0.03 -0.04 7.28 7.20 1nnoA1 PHE 441 HE2 0.02 -0.02 -0.04 -0.04 7.38 7.30 1nnoA1 PHE 441 HZ 0.39 -0.01 -0.03 -0.04 7.32 7.62 1nnoA1 ASN 442 H 0.02 0.49 -0.20 -0.55 8.53 8.29 1nnoA1 ASN 442 HA 0.03 0.06 0.44 -0.75 4.76 4.54 1nnoA1 ASN 442 HB2 0.00 0.14 0.08 -0.04 2.88 3.06 1nnoA1 ASN 442 HB3 -0.01 -0.03 0.06 -0.04 2.79 2.77 1nnoA1 ASN 442 HD21 0.00 -0.13 -0.10 -0.04 7.03 6.76 1nnoA1 ASN 442 HD22 -0.00 0.25 -0.20 -0.04 7.74 7.75 1nnoA1 PRO 443 HA -0.00 0.11 0.37 -0.51 4.44 4.41 1nnoA1 PRO 443 HB2 -0.02 -0.04 0.03 -0.04 2.28 2.22 1nnoA1 PRO 443 HB3 -0.02 0.05 0.12 -0.04 2.02 2.14 1nnoA1 PRO 443 HG2 -0.01 -0.05 0.03 -0.04 2.03 1.96 1nnoA1 PRO 443 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 1nnoA1 PRO 443 HD2 0.01 0.04 0.20 -0.04 3.68 3.89 1nnoA1 PRO 443 HD3 0.01 0.24 0.21 -0.04 3.65 4.08 1nnoA1 ASP 444 H -0.01 0.06 -0.54 -0.55 8.40 7.36 1nnoA1 ASP 444 HA -0.02 0.14 0.76 -0.75 4.63 4.75 1nnoA1 ASP 444 HB2 -0.02 0.07 0.01 -0.04 2.71 2.74 1nnoA1 ASP 444 HB3 -0.02 -0.04 0.01 -0.04 2.70 2.61 1nnoA1 ALA 445 H -0.03 0.12 0.16 -0.55 8.40 8.10 1nnoA1 ALA 445 HA -0.05 0.26 0.49 -0.75 4.34 4.30 1nnoA1 ALA 445 HB3 -0.04 0.02 0.08 -0.04 1.41 1.43 1nnoA1 ARG 446 H -0.04 0.05 0.02 -0.55 8.46 7.94 1nnoA1 ARG 446 HA -0.07 0.11 0.35 -0.75 4.34 3.99 1nnoA1 ARG 446 HB2 -0.04 0.00 0.09 -0.04 1.90 1.91 1nnoA1 ARG 446 HB3 -0.04 -0.03 0.04 -0.04 1.80 1.72 1nnoA1 ARG 446 HG2 -0.07 0.03 -0.17 -0.04 1.67 1.42 1nnoA1 ARG 446 HG3 -0.07 0.01 0.01 -0.04 1.67 1.58 1nnoA1 ARG 446 HD2 -0.04 -0.01 -0.01 -0.04 3.22 3.12 1nnoA1 ARG 446 HD3 -0.04 0.00 -0.04 -0.04 3.22 3.10 1nnoA1 ILE 447 H -0.04 -0.01 -0.38 -0.55 8.25 7.26 1nnoA1 ILE 447 HA -0.07 0.07 0.41 -0.75 4.18 3.84 1nnoA1 ILE 447 HB -0.03 -0.02 -0.01 -0.04 1.89 1.79 1nnoA1 ILE 447 HG12 -0.03 0.02 -0.06 -0.04 1.49 1.38 1nnoA1 ILE 447 HG13 -0.03 -0.12 -0.07 -0.04 1.21 0.95 1nnoA1 ILE 447 HG23 -0.04 0.03 -0.18 -0.04 0.93 0.70 1nnoA1 ILE 447 HD13 -0.01 0.02 -0.06 -0.04 0.88 0.79 1nnoA1 SER 448 H -0.05 0.37 -0.15 -0.55 8.46 8.09 1nnoA1 SER 448 HA -0.06 0.22 0.45 -0.75 4.49 4.35 1nnoA1 SER 448 HB2 -0.07 0.09 0.19 -0.04 3.95 4.12 1nnoA1 SER 448 HB3 -0.04 0.27 0.20 -0.04 3.93 4.32 1nnoA1 GLN 449 H -0.08 0.23 -0.53 -0.55 8.47 7.55 1nnoA1 GLN 449 HA -0.08 0.19 0.91 -0.75 4.36 4.63 1nnoA1 GLN 449 HB2 -0.09 0.02 0.10 -0.04 2.15 2.14 1nnoA1 GLN 449 HB3 -0.10 -0.27 0.21 -0.04 2.02 1.82 1nnoA1 GLN 449 HG2 -0.06 0.30 0.07 -0.04 2.40 2.66 1nnoA1 GLN 449 HG3 -0.06 0.09 0.01 -0.04 2.39 2.38 1nnoA1 GLN 449 HE21 -0.04 -0.13 -0.06 -0.04 6.97 6.69 1nnoA1 GLN 449 HE22 -0.05 0.46 0.02 -0.04 7.69 8.08 1nnoA1 SER 450 H -0.11 0.49 -0.26 -0.55 8.46 8.03 1nnoA1 SER 450 HA -0.25 -0.03 1.00 -0.75 4.49 4.45 1nnoA1 SER 450 HB2 -0.22 0.02 0.07 -0.04 3.95 3.78 1nnoA1 SER 450 HB3 -0.20 -0.09 -0.07 -0.04 3.93 3.52 1nnoA1 VAL 451 H -0.26 0.37 0.37 -0.55 8.24 8.17 1nnoA1 VAL 451 HA -0.08 0.22 1.04 -0.75 4.13 4.56 1nnoA1 VAL 451 HB 0.09 0.06 0.04 -0.04 2.12 2.27 1nnoA1 VAL 451 HG13 -0.14 -0.03 -0.18 -0.04 0.97 0.57 1nnoA1 VAL 451 HG23 -0.30 -0.01 -0.09 -0.04 0.95 0.52 1nnoA1 ALA 452 H -0.05 0.64 0.43 -0.55 8.40 8.87 1nnoA1 ALA 452 HA -0.22 0.29 0.98 -0.75 4.34 4.64 1nnoA1 ALA 452 HB3 -0.55 -0.02 0.10 -0.04 1.41 0.90 1nnoA1 VAL 453 H -0.18 0.52 0.35 -0.55 8.24 8.39 1nnoA1 VAL 453 HA -0.12 0.33 1.03 -0.75 4.13 4.62 1nnoA1 VAL 453 HB -0.13 -0.04 0.07 -0.04 2.12 1.97 1nnoA1 VAL 453 HG13 -0.47 0.01 -0.13 -0.04 0.97 0.33 1nnoA1 VAL 453 HG23 -0.02 -0.00 -0.25 -0.04 0.95 0.63 1nnoA1 PHE 454 H 0.16 0.54 0.34 -0.55 8.34 8.83 1nnoA1 PHE 454 HA 0.04 0.24 0.93 -0.75 4.62 5.08 1nnoA1 PHE 454 HB2 -0.05 -0.05 -0.02 -0.04 3.15 2.99 1nnoA1 PHE 454 HB3 -0.01 0.08 -0.07 -0.04 3.06 3.03 1nnoA1 PHE 454 HD2 0.04 0.19 -0.11 -0.04 7.28 7.36 1nnoA1 PHE 454 HE2 0.09 0.00 -0.12 -0.04 7.38 7.31 1nnoA1 PHE 454 HZ 0.10 0.02 -0.41 -0.04 7.32 6.99 1nnoA1 ASP 455 H 0.14 0.34 0.07 -0.55 8.40 8.40 1nnoA1 ASP 455 HA -0.03 0.20 0.81 -0.75 4.63 4.86 1nnoA1 ASP 455 HB2 0.04 0.08 0.05 -0.04 2.71 2.84 1nnoA1 ASP 455 HB3 0.02 0.08 0.09 -0.04 2.70 2.85 1nnoA1 LEU 456 H -0.12 0.66 0.23 -0.55 8.37 8.60 1nnoA1 LEU 456 HA -0.10 0.08 0.49 -0.75 4.35 4.07 1nnoA1 LEU 456 HB2 -0.11 0.08 -0.00 -0.04 1.64 1.57 1nnoA1 LEU 456 HB3 -0.12 0.01 0.03 -0.04 1.64 1.52 1nnoA1 LEU 456 HG -0.20 0.03 -0.38 -0.04 1.64 1.04 1nnoA1 LEU 456 HD13 -0.32 0.01 -0.24 -0.04 0.93 0.35 1nnoA1 LEU 456 HD23 -0.75 -0.02 -0.27 -0.04 0.89 -0.18 1nnoA1 LYS 457 H -0.06 0.10 -0.22 -0.55 8.42 7.68 1nnoA1 LYS 457 HA -0.03 0.20 0.74 -0.75 4.32 4.47 1nnoA1 LYS 457 HB2 -0.05 -0.01 0.06 -0.04 1.87 1.83 1nnoA1 LYS 457 HB3 -0.02 0.01 0.14 -0.04 1.79 1.87 1nnoA1 LYS 457 HG2 -0.02 0.05 0.02 -0.04 1.46 1.46 1nnoA1 LYS 457 HG3 -0.05 -0.02 -0.03 -0.04 1.46 1.32 1nnoA1 LYS 457 HD2 -0.05 -0.00 0.03 -0.04 1.69 1.63 1nnoA1 LYS 457 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.64 1nnoA1 LYS 457 HE2 -0.01 0.01 0.01 -0.04 2.99 2.95 1nnoA1 LYS 457 HE3 -0.02 0.02 0.00 -0.04 2.99 2.95 1nnoA1 ASN 458 H -0.02 0.24 -0.64 -0.55 8.53 7.56 1nnoA1 ASN 458 HA -0.01 0.06 0.43 -0.75 4.76 4.49 1nnoA1 ASN 458 HB2 -0.01 0.16 -0.18 -0.04 2.88 2.82 1nnoA1 ASN 458 HB3 0.00 -0.00 0.08 -0.04 2.79 2.83 1nnoA1 ASN 458 HD21 0.01 0.00 0.03 -0.04 7.03 7.03 1nnoA1 ASN 458 HD22 0.01 0.04 0.06 -0.04 7.74 7.80 1nnoA1 LEU 459 H -0.02 0.15 0.01 -0.55 8.37 7.97 1nnoA1 LEU 459 HA 0.08 0.21 0.44 -0.75 4.35 4.32 1nnoA1 LEU 459 HB2 0.00 -0.06 0.04 -0.04 1.64 1.58 1nnoA1 LEU 459 HB3 0.07 0.03 0.06 -0.04 1.64 1.76 1nnoA1 LEU 459 HG -0.03 0.00 0.07 -0.04 1.64 1.64 1nnoA1 LEU 459 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.88 1nnoA1 LEU 459 HD23 -0.03 0.01 -0.13 -0.04 0.89 0.70 1nnoA1 ASP 460 H 0.03 -0.03 -0.45 -0.55 8.40 7.41 1nnoA1 ASP 460 HA 0.06 0.10 0.54 -0.75 4.63 4.58 1nnoA1 ASP 460 HB2 0.02 -0.03 0.01 -0.04 2.71 2.68 1nnoA1 ASP 460 HB3 0.03 0.01 0.01 -0.04 2.70 2.70 1nnoA1 ALA 461 H 0.04 0.21 -0.08 -0.55 8.40 8.01 1nnoA1 ALA 461 HA 0.01 -0.00 0.54 -0.75 4.34 4.13 1nnoA1 ALA 461 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 1nnoA1 LYS 462 H -0.05 0.01 0.17 -0.55 8.42 7.99 1nnoA1 LYS 462 HA -0.05 0.10 0.43 -0.75 4.32 4.05 1nnoA1 LYS 462 HB2 -0.14 -0.03 0.17 -0.04 1.87 1.83 1nnoA1 LYS 462 HB3 -0.22 0.00 0.08 -0.04 1.79 1.61 1nnoA1 LYS 462 HG2 -0.98 0.04 0.18 -0.04 1.46 0.66 1nnoA1 LYS 462 HG3 -0.40 0.02 0.13 -0.04 1.46 1.17 1nnoA1 LYS 462 HD2 -0.22 -0.04 0.05 -0.04 1.69 1.43 1nnoA1 LYS 462 HD3 -0.33 0.01 0.03 -0.04 1.68 1.35 1nnoA1 LYS 462 HE2 -0.81 0.03 0.00 -0.04 2.99 2.17 1nnoA1 LYS 462 HE3 -0.35 0.02 0.01 -0.04 2.99 2.62 1nnoA1 TYR 463 H -0.62 0.09 0.18 -0.55 8.29 7.39 1nnoA1 TYR 463 HA -0.42 0.24 0.80 -0.75 4.56 4.42 1nnoA1 TYR 463 HB2 -0.71 -0.07 0.10 -0.04 3.06 2.34 1nnoA1 TYR 463 HB3 -1.85 -0.02 0.00 -0.04 2.98 1.07 1nnoA1 TYR 463 HD2 -0.18 0.12 -0.22 -0.04 7.15 6.82 1nnoA1 TYR 463 HE2 -0.03 0.10 -0.16 -0.04 6.85 6.72 1nnoA1 GLN 464 H -0.09 0.48 0.37 -0.55 8.47 8.68 1nnoA1 GLN 464 HA -0.04 0.13 0.78 -0.75 4.36 4.47 1nnoA1 GLN 464 HB2 -0.04 -0.03 0.08 -0.04 2.15 2.12 1nnoA1 GLN 464 HB3 -0.02 0.04 0.01 -0.04 2.02 2.00 1nnoA1 GLN 464 HG2 -0.03 0.01 -0.02 -0.04 2.40 2.32 1nnoA1 GLN 464 HG3 -0.03 0.03 -0.03 -0.04 2.39 2.32 1nnoA1 GLN 464 HE21 0.02 0.01 -0.03 -0.04 6.97 6.94 1nnoA1 GLN 464 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 1nnoA1 VAL 465 H -0.02 0.16 0.14 -0.55 8.24 7.98 1nnoA1 VAL 465 HA -0.07 0.31 1.11 -0.75 4.13 4.72 1nnoA1 VAL 465 HB -0.05 -0.04 0.10 -0.04 2.12 2.09 1nnoA1 VAL 465 HG13 -0.14 0.01 -0.22 -0.04 0.97 0.57 1nnoA1 VAL 465 HG23 0.09 0.00 -0.12 -0.04 0.95 0.88 1nnoA1 LEU 466 H -0.20 0.54 0.24 -0.55 8.37 8.41 1nnoA1 LEU 466 HA -0.45 0.23 0.83 -0.75 4.35 4.19 1nnoA1 LEU 466 HB2 -0.22 -0.00 0.08 -0.04 1.64 1.46 1nnoA1 LEU 466 HB3 -0.49 -0.04 -0.04 -0.04 1.64 1.02 1nnoA1 LEU 466 HG 0.12 0.10 -0.04 -0.04 1.64 1.78 1nnoA1 LEU 466 HD13 -0.02 0.05 -0.33 -0.04 0.93 0.58 1nnoA1 LEU 466 HD23 0.18 -0.02 -0.14 -0.04 0.89 0.88 1nnoA1 PRO 467 HA -0.43 0.15 0.57 -0.51 4.44 4.22 1nnoA1 PRO 467 HB2 -0.45 -0.06 0.17 -0.04 2.28 1.89 1nnoA1 PRO 467 HB3 -0.35 0.06 0.07 -0.04 2.02 1.77 1nnoA1 PRO 467 HG2 -1.76 0.00 0.07 -0.04 2.03 0.30 1nnoA1 PRO 467 HG3 -0.42 0.06 0.07 -0.04 2.03 1.70 1nnoA1 PRO 467 HD2 -1.14 0.11 0.19 -0.04 3.68 2.80 1nnoA1 PRO 467 HD3 -0.43 0.30 0.12 -0.04 3.65 3.61 1nnoA1 ILE 468 H -0.51 0.46 0.07 -0.55 8.25 7.72 1nnoA1 ILE 468 HA -0.25 0.02 0.25 -0.75 4.18 3.45 1nnoA1 ILE 468 HB -0.27 0.12 0.05 -0.04 1.89 1.75 1nnoA1 ILE 468 HG12 -0.55 0.16 0.07 -0.04 1.49 1.13 1nnoA1 ILE 468 HG13 -0.91 -0.01 -0.09 -0.04 1.21 0.16 1nnoA1 ILE 468 HG23 -0.11 -0.00 -0.22 -0.04 0.93 0.56 1nnoA1 ILE 468 HD13 -0.56 -0.01 -0.18 -0.04 0.88 0.09 1nnoA1 ALA 469 H -0.19 0.65 0.10 -0.55 8.40 8.41 1nnoA1 ALA 469 HA -0.04 0.04 0.35 -0.75 4.34 3.94 1nnoA1 ALA 469 HB3 -0.07 0.04 0.15 -0.04 1.41 1.48 1nnoA1 GLU 470 H -0.16 0.12 -0.24 -0.55 8.60 7.76 1nnoA1 GLU 470 HA -0.02 0.01 0.32 -0.75 4.29 3.84 1nnoA1 GLU 470 HB2 -0.10 -0.03 0.07 -0.04 2.09 1.99 1nnoA1 GLU 470 HB3 -0.21 0.12 0.09 -0.04 1.99 1.94 1nnoA1 GLU 470 HG2 0.05 0.04 -0.17 -0.04 2.34 2.22 1nnoA1 GLU 470 HG3 -0.01 -0.04 0.04 -0.04 2.34 2.29 1nnoA1 TRP 471 H -0.02 0.45 -0.31 -0.55 7.97 7.55 1nnoA1 TRP 471 HA -0.05 -0.00 0.37 -0.75 4.62 4.18 1nnoA1 TRP 471 HB2 -0.09 0.17 0.10 -0.04 3.23 3.37 1nnoA1 TRP 471 HB3 -0.07 -0.06 -0.06 -0.04 3.23 3.00 1nnoA1 TRP 471 HD1 -0.05 -0.01 -0.07 -0.04 7.22 7.04 1nnoA1 TRP 471 HE1 -0.05 -0.03 0.00 -0.04 10.20 10.09 1nnoA1 TRP 471 HE3 -0.11 0.03 -0.16 -0.04 7.59 7.31 1nnoA1 TRP 471 HZ2 -0.05 0.02 0.03 -0.04 7.44 7.40 1nnoA1 TRP 471 HZ3 -0.09 -0.02 -0.21 -0.04 7.13 6.77 1nnoA1 TRP 471 HH2 -0.05 0.26 0.00 -0.04 7.19 7.35 1nnoA1 ALA 472 H 0.10 0.37 -0.37 -0.55 8.40 7.96 1nnoA1 ALA 472 HA 0.05 0.02 0.38 -0.75 4.34 4.03 1nnoA1 ALA 472 HB3 0.03 0.03 -0.05 -0.04 1.41 1.38 1nnoA1 ASP 473 H 0.05 0.30 -0.39 -0.55 8.40 7.81 1nnoA1 ASP 473 HA 0.02 -0.06 0.27 -0.75 4.63 4.11 1nnoA1 ASP 473 HB2 0.03 0.07 -0.19 -0.04 2.71 2.57 1nnoA1 ASP 473 HB3 0.01 0.14 -0.07 -0.04 2.70 2.74 1nnoA1 LEU 474 H 0.01 0.06 -0.07 -0.55 8.37 7.83 1nnoA1 LEU 474 HA 0.01 0.23 0.76 -0.75 4.35 4.59 1nnoA1 LEU 474 HB2 0.00 -0.01 -0.11 -0.04 1.64 1.48 1nnoA1 LEU 474 HB3 0.01 0.08 -0.09 -0.04 1.64 1.60 1nnoA1 LEU 474 HG 0.01 -0.04 -0.48 -0.04 1.64 1.09 1nnoA1 LEU 474 HD13 0.02 0.03 -0.11 -0.04 0.93 0.83 1nnoA1 LEU 474 HD23 0.01 0.01 -0.39 -0.04 0.89 0.49 1nnoA1 GLY 475 H -0.00 0.02 0.03 -0.55 8.43 7.93 1nnoA1 GLY 475 HA2 -0.00 -0.03 0.25 -0.51 4.01 3.72 1nnoA1 GLY 475 HA3 -0.00 0.14 0.72 -0.51 4.01 4.36 1nnoA1 GLU 476 H -0.00 0.08 0.17 -0.55 8.60 8.30 1nnoA1 GLU 476 HA -0.01 0.11 0.49 -0.75 4.29 4.12 1nnoA1 GLU 476 HB2 -0.01 -0.04 0.09 -0.04 2.09 2.08 1nnoA1 GLU 476 HB3 -0.01 -0.01 0.11 -0.04 1.99 2.04 1nnoA1 GLU 476 HG2 -0.00 -0.01 0.13 -0.04 2.34 2.42 1nnoA1 GLU 476 HG3 -0.00 0.02 0.01 -0.04 2.34 2.33 1nnoA1 GLY 477 H -0.02 0.08 0.12 -0.55 8.43 8.06 1nnoA1 GLY 477 HA2 -0.03 -0.05 0.36 -0.51 4.01 3.78 1nnoA1 GLY 477 HA3 -0.02 0.19 0.84 -0.51 4.01 4.50 1nnoA1 ALA 478 H -0.07 0.06 0.16 -0.55 8.40 8.01 1nnoA1 ALA 478 HA -0.06 0.08 0.38 -0.75 4.34 3.99 1nnoA1 ALA 478 HB3 -0.12 0.02 0.10 -0.04 1.41 1.37 1nnoA1 LYS 479 H -0.07 -0.08 -0.17 -0.55 8.42 7.55 1nnoA1 LYS 479 HA -0.02 0.02 -0.04 -0.75 4.32 3.53 1nnoA1 LYS 479 HB2 -0.04 0.12 -0.12 -0.04 1.87 1.79 1nnoA1 LYS 479 HB3 -0.02 -0.06 0.00 -0.04 1.79 1.67 1nnoA1 LYS 479 HG2 -0.01 -0.01 -0.22 -0.04 1.46 1.18 1nnoA1 LYS 479 HG3 -0.03 0.15 -0.61 -0.04 1.46 0.93 1nnoA1 LYS 479 HD2 -0.01 -0.06 -0.14 -0.04 1.69 1.45 1nnoA1 LYS 479 HD3 -0.01 0.09 -0.30 -0.04 1.68 1.42 1nnoA1 LYS 479 HE2 -0.03 -0.08 -0.14 -0.04 2.99 2.70 1nnoA1 LYS 479 HE3 -0.02 -0.16 -0.09 -0.04 2.99 2.68 1nnoA1 ARG 480 H -0.11 0.16 -0.10 -0.55 8.46 7.86 1nnoA1 ARG 480 HA -0.07 0.22 0.46 -0.75 4.34 4.20 1nnoA1 ARG 480 HB2 -0.20 -0.05 0.18 -0.04 1.90 1.79 1nnoA1 ARG 480 HB3 -0.13 0.06 0.09 -0.04 1.80 1.79 1nnoA1 ARG 480 HG2 -0.14 0.18 0.07 -0.04 1.67 1.73 1nnoA1 ARG 480 HG3 -0.19 -0.20 -0.06 -0.04 1.67 1.18 1nnoA1 ARG 480 HD2 -0.38 0.09 0.02 -0.04 3.22 2.92 1nnoA1 ARG 480 HD3 -0.15 -0.04 0.03 -0.04 3.22 3.01 1nnoA1 VAL 481 H -0.03 0.58 0.45 -0.55 8.24 8.69 1nnoA1 VAL 481 HA 0.08 0.35 0.95 -0.75 4.13 4.76 1nnoA1 VAL 481 HB -0.04 0.05 0.02 -0.04 2.12 2.11 1nnoA1 VAL 481 HG13 0.01 -0.05 -0.18 -0.04 0.97 0.71 1nnoA1 VAL 481 HG23 -0.07 0.01 -0.07 -0.04 0.95 0.78 1nnoA1 VAL 482 H 0.13 0.46 0.36 -0.55 8.24 8.64 1nnoA1 VAL 482 HA 0.16 -0.05 0.75 -0.75 4.13 4.23 1nnoA1 VAL 482 HB 0.16 0.11 -0.32 -0.04 2.12 2.03 1nnoA1 VAL 482 HG13 -0.01 0.04 -0.04 -0.04 0.97 0.93 1nnoA1 VAL 482 HG23 0.19 -0.02 -0.00 -0.04 0.95 1.08 1nnoA1 GLN 483 H 0.31 0.02 0.15 -0.55 8.47 8.41 1nnoA1 GLN 483 HA 0.02 -0.00 0.41 -0.75 4.36 4.03 1nnoA1 GLN 483 HB2 -0.82 -0.04 0.02 -0.04 2.15 1.27 1nnoA1 GLN 483 HB3 -0.33 0.10 -0.01 -0.04 2.02 1.74 1nnoA1 GLN 483 HG2 -0.40 0.20 -0.28 -0.04 2.40 1.87 1nnoA1 GLN 483 HG3 -1.05 -0.03 0.05 -0.04 2.39 1.32 1nnoA1 GLN 483 HE21 -1.45 0.07 0.10 -0.04 6.97 5.66 1nnoA1 GLN 483 HE22 -0.65 -0.01 0.08 -0.04 7.69 7.07 1nnoA1 PRO 484 HA -0.72 0.42 0.69 -0.51 4.44 4.32 1nnoA1 PRO 484 HB2 -0.16 -0.04 -0.10 -0.04 2.28 1.94 1nnoA1 PRO 484 HB3 -0.56 0.01 -0.03 -0.04 2.02 1.40 1nnoA1 PRO 484 HG2 0.20 0.05 -0.18 -0.04 2.03 2.07 1nnoA1 PRO 484 HG3 0.34 -0.01 -0.17 -0.04 2.03 2.15 1nnoA1 PRO 484 HD2 0.17 0.07 0.08 -0.04 3.68 3.96 1nnoA1 PRO 484 HD3 0.22 -0.00 0.05 -0.04 3.65 3.88 1nnoA1 GLU 485 H -0.37 0.36 0.29 -0.55 8.60 8.34 1nnoA1 GLU 485 HA 0.05 0.09 0.75 -0.75 4.29 4.42 1nnoA1 GLU 485 HB2 -0.17 0.16 -0.08 -0.04 2.09 1.96 1nnoA1 GLU 485 HB3 -0.05 -0.03 0.06 -0.04 1.99 1.93 1nnoA1 GLU 485 HG2 -0.00 -0.12 -0.15 -0.04 2.34 2.03 1nnoA1 GLU 485 HG3 0.06 0.17 -0.19 -0.04 2.34 2.34 1nnoA1 TYR 486 H 0.40 0.19 0.17 -0.55 8.29 8.50 1nnoA1 TYR 486 HA 0.08 0.29 0.92 -0.75 4.56 5.10 1nnoA1 TYR 486 HB2 0.18 0.07 0.13 -0.04 3.06 3.39 1nnoA1 TYR 486 HB3 -0.01 -0.03 0.14 -0.04 2.98 3.03 1nnoA1 TYR 486 HD2 0.01 -0.06 -0.10 -0.04 7.15 6.96 1nnoA1 TYR 486 HE2 0.20 0.01 -0.22 -0.04 6.85 6.80 1nnoA1 ASN 487 H 0.21 0.15 0.29 -0.55 8.53 8.64 1nnoA1 ASN 487 HA -0.02 0.22 0.71 -0.75 4.76 4.91 1nnoA1 ASN 487 HB2 0.16 -0.04 0.20 -0.04 2.88 3.17 1nnoA1 ASN 487 HB3 0.34 0.16 0.08 -0.04 2.79 3.33 1nnoA1 ASN 487 HD21 0.12 -0.01 -0.01 -0.04 7.03 7.08 1nnoA1 ASN 487 HD22 0.18 0.14 -0.00 -0.04 7.74 8.02 1nnoA1 LYS 488 H -0.02 0.17 0.18 -0.55 8.42 8.20 1nnoA1 LYS 488 HA 0.11 0.15 0.43 -0.75 4.32 4.25 1nnoA1 LYS 488 HB2 -0.03 0.06 0.06 -0.04 1.87 1.92 1nnoA1 LYS 488 HB3 -0.06 -0.06 0.09 -0.04 1.79 1.72 1nnoA1 LYS 488 HG2 -0.28 0.05 -0.26 -0.04 1.46 0.93 1nnoA1 LYS 488 HG3 -0.70 0.04 0.03 -0.04 1.46 0.79 1nnoA1 LYS 488 HD2 -0.33 -0.03 -0.05 -0.04 1.69 1.25 1nnoA1 LYS 488 HD3 -0.18 -0.05 -0.07 -0.04 1.68 1.35 1nnoA1 LYS 488 HE2 -0.32 0.01 -0.06 -0.04 2.99 2.58 1nnoA1 LYS 488 HE3 -1.00 0.05 -0.02 -0.04 2.99 1.97 1nnoA1 ARG 489 H 0.01 -0.01 -0.15 -0.55 8.46 7.76 1nnoA1 ARG 489 HA -0.03 0.17 0.41 -0.75 4.34 4.14 1nnoA1 ARG 489 HB2 0.02 -0.04 0.09 -0.04 1.90 1.92 1nnoA1 ARG 489 HB3 0.02 -0.14 -0.05 -0.04 1.80 1.59 1nnoA1 ARG 489 HG2 0.01 0.05 0.03 -0.04 1.67 1.71 1nnoA1 ARG 489 HG3 -0.01 0.04 0.03 -0.04 1.67 1.70 1nnoA1 ARG 489 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.18 1nnoA1 ARG 489 HD3 0.01 0.05 -0.00 -0.04 3.22 3.24 1nnoA1 GLY 490 H -0.06 0.05 -0.39 -0.55 8.43 7.49 1nnoA1 GLY 490 HA2 -0.34 0.10 0.26 -0.51 4.01 3.52 1nnoA1 GLY 490 HA3 -0.70 0.13 0.45 -0.51 4.01 3.38 1nnoA1 ASP 491 H 0.05 -0.04 -0.17 -0.55 8.40 7.69 1nnoA1 ASP 491 HA 0.12 0.26 0.87 -0.75 4.63 5.13 1nnoA1 ASP 491 HB2 0.06 -0.04 0.12 -0.04 2.71 2.81 1nnoA1 ASP 491 HB3 0.06 0.12 -0.09 -0.04 2.70 2.75 1nnoA1 GLU 492 H 0.12 -0.01 0.02 -0.55 8.60 8.19 1nnoA1 GLU 492 HA 0.04 0.34 1.04 -0.75 4.29 4.95 1nnoA1 GLU 492 HB2 0.30 -0.18 0.09 -0.04 2.09 2.26 1nnoA1 GLU 492 HB3 0.29 0.12 -0.09 -0.04 1.99 2.27 1nnoA1 GLU 492 HG2 0.03 0.10 -0.05 -0.04 2.34 2.39 1nnoA1 GLU 492 HG3 0.10 -0.11 -0.25 -0.04 2.34 2.04 1nnoA1 VAL 493 H -0.10 0.52 0.23 -0.55 8.24 8.35 1nnoA1 VAL 493 HA -0.39 0.17 0.82 -0.75 4.13 3.98 1nnoA1 VAL 493 HB -0.48 -0.01 -0.02 -0.04 2.12 1.57 1nnoA1 VAL 493 HG13 -1.25 0.03 -0.18 -0.04 0.97 -0.47 1nnoA1 VAL 493 HG23 -1.09 -0.01 -0.24 -0.04 0.95 -0.43 1nnoA1 TRP 494 H -0.03 0.75 0.30 -0.55 7.97 8.45 1nnoA1 TRP 494 HA -0.21 0.23 0.98 -0.75 4.62 4.86 1nnoA1 TRP 494 HB2 -0.24 0.07 0.08 -0.04 3.23 3.10 1nnoA1 TRP 494 HB3 -0.29 0.02 -0.06 -0.04 3.23 2.86 1nnoA1 TRP 494 HD1 -0.15 -0.15 -0.61 -0.04 7.22 6.27 1nnoA1 TRP 494 HE1 -0.08 -0.08 -0.14 -0.04 10.20 9.87 1nnoA1 TRP 494 HE3 -0.46 0.04 -0.17 -0.04 7.59 6.96 1nnoA1 TRP 494 HZ2 -0.16 0.23 0.03 -0.04 7.44 7.51 1nnoA1 TRP 494 HZ3 -0.33 -0.02 -0.20 -0.04 7.13 6.55 1nnoA1 TRP 494 HH2 -0.21 0.00 -0.26 -0.04 7.19 6.67 1nnoA1 PHE 495 H 0.11 0.39 0.25 -0.55 8.34 8.54 1nnoA1 PHE 495 HA -0.01 0.33 0.76 -0.75 4.62 4.94 1nnoA1 PHE 495 HB2 -0.02 -0.04 -0.03 -0.04 3.15 3.02 1nnoA1 PHE 495 HB3 -0.01 0.01 -0.05 -0.04 3.06 2.96 1nnoA1 PHE 495 HD2 -0.04 0.14 -0.22 -0.04 7.28 7.11 1nnoA1 PHE 495 HE2 -0.08 -0.04 -0.21 -0.04 7.38 7.01 1nnoA1 PHE 495 HZ -0.37 -0.03 -0.18 -0.04 7.32 6.70 1nnoA1 SER 496 H 0.13 0.50 0.29 -0.55 8.46 8.83 1nnoA1 SER 496 HA 0.07 0.15 1.06 -0.75 4.49 5.01 1nnoA1 SER 496 HB2 -0.00 0.01 0.17 -0.04 3.95 4.09 1nnoA1 SER 496 HB3 0.01 0.21 -0.12 -0.04 3.93 3.99 1nnoA1 VAL 497 H 0.07 0.76 0.29 -0.55 8.24 8.81 1nnoA1 VAL 497 HA 0.09 0.18 0.68 -0.75 4.13 4.32 1nnoA1 VAL 497 HB 0.05 -0.07 0.23 -0.04 2.12 2.28 1nnoA1 VAL 497 HG13 0.03 0.02 -0.19 -0.04 0.97 0.78 1nnoA1 VAL 497 HG23 0.03 -0.01 -0.24 -0.04 0.95 0.69 1nnoA1 TRP 498 H 0.26 0.76 0.04 -0.55 7.97 8.48 1nnoA1 TRP 498 HA -0.00 0.04 0.48 -0.75 4.62 4.39 1nnoA1 TRP 498 HB2 -0.02 0.08 0.05 -0.04 3.23 3.29 1nnoA1 TRP 498 HB3 -0.04 0.10 0.21 -0.04 3.23 3.46 1nnoA1 TRP 498 HD1 0.01 0.02 -0.17 -0.04 7.22 7.04 1nnoA1 TRP 498 HE1 0.02 -0.08 -0.10 -0.04 10.20 10.00 1nnoA1 TRP 498 HE3 -0.11 0.05 -0.07 -0.04 7.59 7.42 1nnoA1 TRP 498 HZ2 0.08 -0.03 -0.04 -0.04 7.44 7.40 1nnoA1 TRP 498 HZ3 -0.07 -0.01 -0.05 -0.04 7.13 6.96 1nnoA1 TRP 498 HH2 0.24 -0.00 -0.03 -0.04 7.19 7.36 1nnoA1 ASN 499 H 0.21 0.23 0.22 -0.55 8.53 8.64 1nnoA1 ASN 499 HA -0.05 -0.03 0.82 -0.75 4.76 4.74 1nnoA1 ASN 499 HB2 0.05 0.13 -0.08 -0.04 2.88 2.94 1nnoA1 ASN 499 HB3 0.04 0.08 -0.29 -0.04 2.79 2.58 1nnoA1 ASN 499 HD21 -0.01 0.15 -0.08 -0.04 7.03 7.05 1nnoA1 ASN 499 HD22 0.01 0.51 0.07 -0.04 7.74 8.29 1nnoA1 GLY 500 H -0.03 0.02 0.12 -0.55 8.43 7.99 1nnoA1 GLY 500 HA2 0.01 0.11 0.40 -0.51 4.01 4.02 1nnoA1 GLY 500 HA3 -0.00 -0.01 0.35 -0.51 4.01 3.84 1nnoA1 LYS 501 H 0.07 0.14 0.16 -0.55 8.42 8.24 1nnoA1 LYS 501 HA 0.09 0.10 0.43 -0.75 4.32 4.18 1nnoA1 LYS 501 HB2 0.08 0.07 0.02 -0.04 1.87 2.01 1nnoA1 LYS 501 HB3 0.11 -0.02 0.09 -0.04 1.79 1.92 1nnoA1 LYS 501 HG2 0.07 -0.09 0.12 -0.04 1.46 1.52 1nnoA1 LYS 501 HG3 0.06 0.04 -0.10 -0.04 1.46 1.42 1nnoA1 LYS 501 HD2 0.08 0.05 -0.03 -0.04 1.69 1.75 1nnoA1 LYS 501 HD3 0.11 0.01 0.03 -0.04 1.68 1.79 1nnoA1 LYS 501 HE2 0.07 -0.03 0.02 -0.04 2.99 3.01 1nnoA1 LYS 501 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.99 1nnoA1 ASN 502 H 0.04 -0.05 -0.23 -0.55 8.53 7.74 1nnoA1 ASN 502 HA 0.03 0.22 0.71 -0.75 4.76 4.97 1nnoA1 ASN 502 HB2 0.02 -0.07 0.00 -0.04 2.88 2.80 1nnoA1 ASN 502 HB3 0.02 0.02 0.12 -0.04 2.79 2.91 1nnoA1 ASN 502 HD21 0.03 0.03 -0.02 -0.04 7.03 7.02 1nnoA1 ASN 502 HD22 0.03 -0.02 -0.00 -0.04 7.74 7.70 1nnoA1 ASP 503 H 0.03 0.20 -0.57 -0.55 8.40 7.52 1nnoA1 ASP 503 HA 0.02 0.16 0.76 -0.75 4.63 4.81 1nnoA1 ASP 503 HB2 0.01 -0.07 -0.01 -0.04 2.71 2.61 1nnoA1 ASP 503 HB3 0.01 0.12 0.15 -0.04 2.70 2.93 1nnoA1 SER 504 H 0.02 0.21 0.13 -0.55 8.46 8.27 1nnoA1 SER 504 HA 0.03 0.20 1.00 -0.75 4.49 4.97 1nnoA1 SER 504 HB2 0.01 0.08 0.13 -0.04 3.95 4.14 1nnoA1 SER 504 HB3 0.02 0.06 0.06 -0.04 3.93 4.03 1nnoA1 SER 505 H 0.04 0.21 0.21 -0.55 8.46 8.37 1nnoA1 SER 505 HA 0.05 0.17 0.92 -0.75 4.49 4.88 1nnoA1 SER 505 HB2 0.07 0.15 0.14 -0.04 3.95 4.27 1nnoA1 SER 505 HB3 0.09 0.20 0.34 -0.04 3.93 4.53 1nnoA1 ALA 506 H 0.05 0.40 0.33 -0.55 8.40 8.64 1nnoA1 ALA 506 HA 0.02 0.21 0.58 -0.75 4.34 4.40 1nnoA1 ALA 506 HB3 0.00 0.02 -0.15 -0.04 1.41 1.24 1nnoA1 LEU 507 H -0.03 0.46 0.30 -0.55 8.37 8.56 1nnoA1 LEU 507 HA 0.03 0.30 1.04 -0.75 4.35 4.98 1nnoA1 LEU 507 HB2 -0.07 -0.10 0.16 -0.04 1.64 1.59 1nnoA1 LEU 507 HB3 0.06 0.02 0.01 -0.04 1.64 1.70 1nnoA1 LEU 507 HG 0.04 0.02 -0.12 -0.04 1.64 1.54 1nnoA1 LEU 507 HD13 0.18 -0.02 -0.15 -0.04 0.93 0.90 1nnoA1 LEU 507 HD23 0.06 0.02 -0.16 -0.04 0.89 0.77 1nnoA1 VAL 508 H 0.04 0.52 0.17 -0.55 8.24 8.43 1nnoA1 VAL 508 HA -0.11 0.21 1.11 -0.75 4.13 4.59 1nnoA1 VAL 508 HB 0.10 -0.07 0.02 -0.04 2.12 2.14 1nnoA1 VAL 508 HG13 0.17 0.01 -0.19 -0.04 0.97 0.91 1nnoA1 VAL 508 HG23 0.04 0.05 -0.20 -0.04 0.95 0.80 1nnoA1 VAL 509 H -0.30 0.63 0.28 -0.55 8.24 8.30 1nnoA1 VAL 509 HA -0.42 0.29 0.99 -0.75 4.13 4.24 1nnoA1 VAL 509 HB -0.49 -0.09 0.06 -0.04 2.12 1.56 1nnoA1 VAL 509 HG13 -0.47 0.00 -0.15 -0.04 0.97 0.31 1nnoA1 VAL 509 HG23 -1.77 0.02 -0.19 -0.04 0.95 -1.03 1nnoA1 VAL 510 H -0.09 0.62 0.33 -0.55 8.24 8.55 1nnoA1 VAL 510 HA -0.05 0.11 0.94 -0.75 4.13 4.37 1nnoA1 VAL 510 HB 0.19 -0.02 -0.04 -0.04 2.12 2.22 1nnoA1 VAL 510 HG13 0.17 0.02 -0.45 -0.04 0.97 0.66 1nnoA1 VAL 510 HG23 0.32 0.01 -0.35 -0.04 0.95 0.89 1nnoA1 ASP 511 H -0.05 0.79 0.15 -0.55 8.40 8.73 1nnoA1 ASP 511 HA 0.00 0.16 0.72 -0.75 4.63 4.76 1nnoA1 ASP 511 HB2 -0.05 0.17 0.08 -0.04 2.71 2.86 1nnoA1 ASP 511 HB3 -0.02 -0.21 0.20 -0.04 2.70 2.63 1nnoA1 ASP 512 H 0.06 0.60 0.19 -0.55 8.40 8.70 1nnoA1 ASP 512 HA 0.15 0.08 0.31 -0.75 4.63 4.41 1nnoA1 ASP 512 HB2 0.09 -0.04 -0.20 -0.04 2.71 2.52 1nnoA1 ASP 512 HB3 0.17 0.04 -0.05 -0.04 2.70 2.81 1nnoA1 LYS 513 H 0.09 0.10 -0.15 -0.55 8.42 7.91 1nnoA1 LYS 513 HA 0.16 0.12 0.40 -0.75 4.32 4.25 1nnoA1 LYS 513 HB2 0.08 -0.00 0.10 -0.04 1.87 2.01 1nnoA1 LYS 513 HB3 0.06 -0.04 0.06 -0.04 1.79 1.83 1nnoA1 LYS 513 HG2 0.06 0.03 -0.08 -0.04 1.46 1.43 1nnoA1 LYS 513 HG3 0.07 0.02 0.05 -0.04 1.46 1.57 1nnoA1 LYS 513 HD2 0.04 -0.01 0.01 -0.04 1.69 1.69 1nnoA1 LYS 513 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.64 1nnoA1 LYS 513 HE2 0.04 0.02 -0.00 -0.04 2.99 3.00 1nnoA1 LYS 513 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 1nnoA1 THR 514 H 0.05 0.01 -0.24 -0.55 8.28 7.55 1nnoA1 THR 514 HA 0.06 0.28 0.90 -0.75 4.39 4.88 1nnoA1 THR 514 HB 0.01 0.04 0.08 -0.04 4.32 4.41 1nnoA1 THR 514 HG23 0.02 -0.00 -0.11 -0.04 1.22 1.09 1nnoA1 LEU 515 H 0.04 0.44 -0.07 -0.55 8.37 8.24 1nnoA1 LEU 515 HA 0.07 0.01 0.21 -0.75 4.35 3.88 1nnoA1 LEU 515 HB2 0.04 0.26 0.04 -0.04 1.64 1.93 1nnoA1 LEU 515 HB3 0.06 -0.06 0.11 -0.04 1.64 1.71 1nnoA1 LEU 515 HG -0.16 0.04 -0.36 -0.04 1.64 1.12 1nnoA1 LEU 515 HD13 -0.03 -0.01 -0.12 -0.04 0.93 0.72 1nnoA1 LEU 515 HD23 -0.41 -0.02 -0.09 -0.04 0.89 0.33 1nnoA1 LYS 516 H -0.01 -0.06 -0.42 -0.55 8.42 7.38 1nnoA1 LYS 516 HA -0.12 0.16 0.67 -0.75 4.32 4.28 1nnoA1 LYS 516 HB2 -0.06 -0.10 -0.03 -0.04 1.87 1.64 1nnoA1 LYS 516 HB3 -0.15 0.13 -0.12 -0.04 1.79 1.61 1nnoA1 LYS 516 HG2 -0.08 -0.01 -0.01 -0.04 1.46 1.32 1nnoA1 LYS 516 HG3 -0.13 -0.01 0.04 -0.04 1.46 1.33 1nnoA1 LYS 516 HD2 0.01 0.08 -0.21 -0.04 1.69 1.52 1nnoA1 LYS 516 HD3 -0.01 -0.01 -0.06 -0.04 1.68 1.56 1nnoA1 LYS 516 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1nnoA1 LYS 516 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 1nnoA1 LEU 517 H -0.82 0.14 0.12 -0.55 8.37 7.26 1nnoA1 LEU 517 HA -0.54 0.07 0.47 -0.75 4.35 3.59 1nnoA1 LEU 517 HB2 -2.03 0.01 0.10 -0.04 1.64 -0.33 1nnoA1 LEU 517 HB3 -0.80 -0.03 0.12 -0.04 1.64 0.89 1nnoA1 LEU 517 HG -0.37 -0.02 -0.37 -0.04 1.64 0.85 1nnoA1 LEU 517 HD13 -0.20 0.04 -0.04 -0.04 0.93 0.68 1nnoA1 LEU 517 HD23 -0.45 0.01 -0.07 -0.04 0.89 0.34 1nnoA1 LYS 518 H -0.22 0.52 0.36 -0.55 8.42 8.53 1nnoA1 LYS 518 HA -0.16 0.17 0.89 -0.75 4.32 4.46 1nnoA1 LYS 518 HB2 -0.11 -0.10 -0.13 -0.04 1.87 1.48 1nnoA1 LYS 518 HB3 -0.17 -0.02 -0.22 -0.04 1.79 1.33 1nnoA1 LYS 518 HG2 -0.12 0.04 -0.20 -0.04 1.46 1.15 1nnoA1 LYS 518 HG3 -0.09 0.01 0.02 -0.04 1.46 1.36 1nnoA1 LYS 518 HD2 -0.04 -0.07 -0.08 -0.04 1.69 1.46 1nnoA1 LYS 518 HD3 -0.06 -0.01 -0.13 -0.04 1.68 1.44 1nnoA1 LYS 518 HE2 -0.02 0.05 -0.05 -0.04 2.99 2.93 1nnoA1 LYS 518 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91 1nnoA1 ALA 519 H -0.23 0.41 0.27 -0.55 8.40 8.31 1nnoA1 ALA 519 HA -0.17 0.14 0.48 -0.75 4.34 4.04 1nnoA1 ALA 519 HB3 -0.22 0.03 -0.08 -0.04 1.41 1.09 1nnoA1 VAL 520 H -0.14 0.27 0.13 -0.55 8.24 7.94 1nnoA1 VAL 520 HA -0.14 0.20 0.95 -0.75 4.13 4.38 1nnoA1 VAL 520 HB -0.07 -0.02 0.11 -0.04 2.12 2.10 1nnoA1 VAL 520 HG13 -0.03 0.03 -0.15 -0.04 0.97 0.77 1nnoA1 VAL 520 HG23 -0.07 0.02 -0.25 -0.04 0.95 0.61 1nnoA1 VAL 521 H -0.15 0.73 0.31 -0.55 8.24 8.59 1nnoA1 VAL 521 HA -0.07 0.17 0.95 -0.75 4.13 4.42 1nnoA1 VAL 521 HB -0.07 -0.12 0.23 -0.04 2.12 2.12 1nnoA1 VAL 521 HG13 0.01 0.00 -0.17 -0.04 0.97 0.77 1nnoA1 VAL 521 HG23 -0.20 0.02 -0.04 -0.04 0.95 0.69 1nnoA1 LYS 522 H -0.03 0.25 0.26 -0.55 8.42 8.36 1nnoA1 LYS 522 HA 0.00 0.25 0.99 -0.75 4.32 4.80 1nnoA1 LYS 522 HB2 -0.01 -0.04 0.07 -0.04 1.87 1.86 1nnoA1 LYS 522 HB3 0.00 -0.00 0.06 -0.04 1.79 1.80 1nnoA1 LYS 522 HG2 -0.00 0.12 -0.11 -0.04 1.46 1.43 1nnoA1 LYS 522 HG3 -0.02 -0.04 -0.25 -0.04 1.46 1.11 1nnoA1 LYS 522 HD2 -0.01 -0.08 -0.02 -0.04 1.69 1.54 1nnoA1 LYS 522 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.61 1nnoA1 LYS 522 HE2 0.00 0.01 -0.10 -0.04 2.99 2.86 1nnoA1 LYS 522 HE3 -0.01 -0.10 -0.04 -0.04 2.99 2.80 1nnoA1 ASP 523 H 0.01 0.38 0.15 -0.55 8.40 8.39 1nnoA1 ASP 523 HA 0.01 0.14 0.54 -0.75 4.63 4.56 1nnoA1 ASP 523 HB2 0.02 0.18 -0.38 -0.04 2.71 2.49 1nnoA1 ASP 523 HB3 0.02 -0.10 -0.11 -0.04 2.70 2.47 1nnoA1 PRO 524 HA 0.02 0.16 0.43 -0.51 4.44 4.54 1nnoA1 PRO 524 HB2 0.02 0.06 0.01 -0.04 2.28 2.32 1nnoA1 PRO 524 HB3 0.02 0.04 0.11 -0.04 2.02 2.15 1nnoA1 PRO 524 HG2 0.02 0.00 0.04 -0.04 2.03 2.05 1nnoA1 PRO 524 HG3 0.02 0.06 0.06 -0.04 2.03 2.13 1nnoA1 PRO 524 HD2 0.02 0.10 0.23 -0.04 3.68 3.99 1nnoA1 PRO 524 HD3 0.01 0.17 0.15 -0.04 3.65 3.94 1nnoA1 ARG 525 H 0.02 0.03 -0.44 -0.55 8.46 7.51 1nnoA1 ARG 525 HA 0.03 0.18 0.55 -0.75 4.34 4.35 1nnoA1 ARG 525 HB2 0.03 -0.03 -0.09 -0.04 1.90 1.77 1nnoA1 ARG 525 HB3 0.03 0.01 0.00 -0.04 1.80 1.80 1nnoA1 ARG 525 HG2 0.03 0.05 -0.05 -0.04 1.67 1.66 1nnoA1 ARG 525 HG3 0.02 -0.05 -0.09 -0.04 1.67 1.51 1nnoA1 ARG 525 HD2 0.03 -0.01 -0.06 -0.04 3.22 3.14 1nnoA1 ARG 525 HD3 0.02 0.02 -0.04 -0.04 3.22 3.18 1nnoA1 LEU 526 H 0.03 0.47 -0.41 -0.55 8.37 7.91 1nnoA1 LEU 526 HA 0.03 0.07 0.48 -0.75 4.35 4.18 1nnoA1 LEU 526 HB2 0.03 -0.11 -0.05 -0.04 1.64 1.47 1nnoA1 LEU 526 HB3 0.03 0.10 0.16 -0.04 1.64 1.89 1nnoA1 LEU 526 HG 0.04 0.01 -0.20 -0.04 1.64 1.44 1nnoA1 LEU 526 HD13 0.04 -0.01 -0.20 -0.04 0.93 0.72 1nnoA1 LEU 526 HD23 0.03 -0.00 -0.15 -0.04 0.89 0.72 1nnoA1 ILE 527 H 0.04 0.35 -0.16 -0.55 8.25 7.93 1nnoA1 ILE 527 HA 0.06 0.18 0.70 -0.75 4.18 4.37 1nnoA1 ILE 527 HB 0.05 -0.04 0.02 -0.04 1.89 1.87 1nnoA1 ILE 527 HG12 0.05 0.14 -0.06 -0.04 1.49 1.58 1nnoA1 ILE 527 HG13 0.04 -0.06 -0.35 -0.04 1.21 0.80 1nnoA1 ILE 527 HG23 0.07 -0.01 -0.16 -0.04 0.93 0.79 1nnoA1 ILE 527 HD13 0.04 -0.00 -0.02 -0.04 0.88 0.86 1nnoA1 THR 528 H 0.11 0.26 0.05 -0.55 8.28 8.16 1nnoA1 THR 528 HA 0.30 0.15 0.30 -0.75 4.39 4.39 1nnoA1 THR 528 HB 0.36 0.00 0.09 -0.04 4.32 4.74 1nnoA1 THR 528 HG23 0.23 0.12 -0.08 -0.04 1.22 1.44 1nnoA1 PRO 529 HA -0.08 0.48 0.60 -0.51 4.44 4.93 1nnoA1 PRO 529 HB2 -0.01 0.02 -0.16 -0.04 2.28 2.09 1nnoA1 PRO 529 HB3 0.01 -0.04 -0.16 -0.04 2.02 1.80 1nnoA1 PRO 529 HG2 0.07 0.02 -0.07 -0.04 2.03 2.00 1nnoA1 PRO 529 HG3 0.05 0.01 -0.11 -0.04 2.03 1.94 1nnoA1 PRO 529 HD2 0.14 0.01 0.14 -0.04 3.68 3.93 1nnoA1 PRO 529 HD3 0.06 0.18 -0.36 -0.04 3.65 3.49 1nnoA1 THR 530 H -0.21 0.28 0.20 -0.55 8.28 8.01 1nnoA1 THR 530 HA -0.41 0.22 0.94 -0.75 4.39 4.39 1nnoA1 THR 530 HB -0.52 0.02 0.13 -0.04 4.32 3.91 1nnoA1 THR 530 HG23 -1.44 0.04 -0.12 -0.04 1.22 -0.35 1nnoA1 GLY 531 H -0.20 0.15 0.19 -0.55 8.43 8.02 1nnoA1 GLY 531 HA2 -0.37 0.09 0.45 -0.51 4.01 3.67 1nnoA1 GLY 531 HA3 -0.07 0.11 0.35 -0.51 4.01 3.89 1nnoA1 LYS 532 H -0.52 0.31 0.24 -0.55 8.42 7.89 1nnoA1 LYS 532 HA -0.03 0.14 0.72 -0.75 4.32 4.39 1nnoA1 LYS 532 HB2 -0.12 0.05 0.03 -0.04 1.87 1.79 1nnoA1 LYS 532 HB3 0.08 -0.09 -0.14 -0.04 1.79 1.60 1nnoA1 LYS 532 HG2 0.01 -0.07 -0.20 -0.04 1.46 1.17 1nnoA1 LYS 532 HG3 -0.09 0.15 -0.26 -0.04 1.46 1.22 1nnoA1 LYS 532 HD2 0.11 -0.09 -0.21 -0.04 1.69 1.46 1nnoA1 LYS 532 HD3 0.06 0.02 -0.33 -0.04 1.68 1.39 1nnoA1 LYS 532 HE2 -0.12 -0.08 -0.04 -0.04 2.99 2.71 1nnoA1 LYS 532 HE3 -0.04 -0.01 -0.43 -0.04 2.99 2.46 1nnoA1 PHE 533 H 0.13 0.23 -0.02 -0.55 8.34 8.13 1nnoA1 PHE 533 HA -0.08 0.20 0.96 -0.75 4.62 4.95 1nnoA1 PHE 533 HB2 -0.05 -0.04 0.10 -0.04 3.15 3.12 1nnoA1 PHE 533 HB3 -0.06 0.05 -0.03 -0.04 3.06 2.99 1nnoA1 PHE 533 HD2 -0.05 0.10 -0.09 -0.04 7.28 7.20 1nnoA1 PHE 533 HE2 -0.08 0.04 -0.00 -0.04 7.38 7.29 1nnoA1 PHE 533 HZ -0.08 0.08 0.11 -0.04 7.32 7.39 1nnoA1 ASN 534 H -0.26 0.22 0.07 -0.55 8.53 8.01 1nnoA1 ASN 534 HA -0.86 0.30 0.69 -0.75 4.76 4.14 1nnoA1 ASN 534 HB2 -1.38 0.10 0.12 -0.04 2.88 1.68 1nnoA1 ASN 534 HB3 -0.31 -0.01 0.17 -0.04 2.79 2.59 1nnoA1 ASN 534 HD21 -0.30 -0.21 0.21 -0.04 7.03 6.69 1nnoA1 ASN 534 HD22 -1.37 0.10 0.03 -0.04 7.74 6.46 1nnoA1 VAL 535 H -0.20 0.52 0.23 -0.55 8.24 8.25 1nnoA1 VAL 535 HA -0.01 0.03 0.31 -0.75 4.13 3.70 1nnoA1 VAL 535 HB 0.01 0.09 0.26 -0.04 2.12 2.45 1nnoA1 VAL 535 HG13 0.05 -0.01 -0.20 -0.04 0.97 0.77 1nnoA1 VAL 535 HG23 -0.01 0.01 -0.04 -0.04 0.95 0.86 1nnoA1 TYR 536 H 0.12 0.58 0.21 -0.55 8.29 8.65 1nnoA1 TYR 536 HA 0.16 0.07 0.40 -0.75 4.56 4.44 1nnoA1 TYR 536 HB2 0.03 -0.01 0.19 -0.04 3.06 3.23 1nnoA1 TYR 536 HB3 0.02 -0.09 0.13 -0.04 2.98 3.00 1nnoA1 TYR 536 HD2 0.08 -0.01 -0.06 -0.04 7.15 7.12 1nnoA1 TYR 536 HE2 -0.11 0.03 -0.01 -0.04 6.85 6.71 1nnoA1 ASN 537 H 0.15 0.07 -0.16 -0.55 8.53 8.05 1nnoA1 ASN 537 HA 0.13 0.04 0.42 -0.75 4.76 4.59 1nnoA1 ASN 537 HB2 0.07 0.01 0.09 -0.04 2.88 3.01 1nnoA1 ASN 537 HB3 0.17 0.17 0.11 -0.04 2.79 3.20 1nnoA1 ASN 537 HD21 0.27 0.15 -0.26 -0.04 7.03 7.14 1nnoA1 ASN 537 HD22 0.18 0.04 -0.04 -0.04 7.74 7.88 1nnoA1 THR 538 H 0.06 0.55 -0.19 -0.55 8.28 8.14 1nnoA1 THR 538 HA 0.17 0.06 0.48 -0.75 4.39 4.34 1nnoA1 THR 538 HB 0.04 0.05 0.02 -0.04 4.32 4.38 1nnoA1 THR 538 HG23 0.02 -0.02 -0.01 -0.04 1.22 1.16 1nnoA1 GLN 539 H -0.00 0.64 -0.03 -0.55 8.47 8.52 1nnoA1 GLN 539 HA -0.07 -0.00 0.43 -0.75 4.36 3.96 1nnoA1 GLN 539 HB2 -0.06 0.03 0.11 -0.04 2.15 2.19 1nnoA1 GLN 539 HB3 -0.20 0.04 0.15 -0.04 2.02 1.97 1nnoA1 GLN 539 HG2 -0.30 0.01 -0.07 -0.04 2.40 2.00 1nnoA1 GLN 539 HG3 -0.11 0.02 -0.04 -0.04 2.39 2.22 1nnoA1 GLN 539 HE21 -0.01 -0.03 -0.25 -0.04 6.97 6.64 1nnoA1 GLN 539 HE22 -0.15 0.22 -0.25 -0.04 7.69 7.47 1nnoA1 HIS 540 H -0.06 0.53 -0.07 -0.55 8.41 8.26 1nnoA1 HIS 540 HA -0.02 0.16 0.70 -0.75 4.63 4.72 1nnoA1 HIS 540 HB2 -0.39 0.02 0.05 -0.04 3.26 2.90 1nnoA1 HIS 540 HB3 -0.14 -0.03 0.15 -0.04 3.20 3.13 1nnoA1 HIS 540 HD2 -0.93 0.08 0.10 -0.04 6.97 6.18 1nnoA1 HIS 540 HE1 -0.02 -0.02 -0.01 -0.04 7.75 7.66 1nnoA1 ASP 541 H 0.11 0.25 -0.45 -0.55 8.40 7.76 1nnoA1 ASP 541 HA 0.28 0.04 0.36 -0.75 4.63 4.56 1nnoA1 ASP 541 HB2 -0.13 0.08 -0.16 -0.04 2.71 2.46 1nnoA1 ASP 541 HB3 -0.09 -0.06 0.24 -0.04 2.70 2.75 1nnoA1 VAL 542 H 0.10 0.49 0.03 -0.55 8.24 8.32 1nnoA1 VAL 542 HA -0.09 0.16 0.74 -0.75 4.13 4.19 1nnoA1 VAL 542 HB 0.09 -0.12 0.24 -0.04 2.12 2.29 1nnoA1 VAL 542 HG13 -0.24 -0.01 0.01 -0.04 0.97 0.69 1nnoA1 VAL 542 HG23 0.05 0.00 -0.08 -0.04 0.95 0.87 1nnoA1 TYR 543 H -0.25 0.51 0.12 -0.55 8.29 8.12 1nnoA1 TYR 543 HA 0.05 0.18 0.35 -0.75 4.56 4.38 1nnoA1 TYR 543 HB2 0.14 0.14 0.11 -0.04 3.06 3.42 1nnoA1 TYR 543 HB3 0.12 0.09 0.06 -0.04 2.98 3.22 1nnoA1 TYR 543 HD2 0.23 -0.01 -0.26 -0.04 7.15 7.07 1nnoA1 TYR 543 HE2 0.28 0.03 0.08 -0.04 6.85 7.21