============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. PHE 9 1.000 14.691 40.217 4.011 -99.200 -91.000 HIS 14 0.900 13.789 32.959 -15.025 -99.200 -91.000 HIS 17 0.900 14.993 38.155 -13.921 -99.200 -91.000 TYR 29 0.840 21.576 51.203 3.401 -99.200 -91.000 PHE 41 1.000 20.396 43.170 15.616 -99.200 -91.000 TYR 42 0.840 16.674 49.956 7.828 -99.200 -91.000 TYR 50 0.840 11.422 48.105 12.801 -99.200 -91.000 HIS 53 0.900 15.647 36.810 12.166 -99.200 -91.000 HIS 60 0.900 16.500 23.511 -11.860 -99.200 -91.000 PHE 63 1.000 17.991 21.812 -5.882 -99.200 -91.000 TYR 65 0.840 9.444 19.503 1.049 -99.200 -91.000 PHE 95 1.000 2.291 36.710 -7.621 -99.200 -91.000 TRP 96 1.040 0.667 32.382 -9.600 -99.200 -91.000 TRP6 96 1.020 -1.143 33.545 -8.623 -99.200 -91.000 PHE 175 1.000 15.048 28.301 7.167 -99.200 -91.000 TYR 178 0.840 26.157 23.717 8.013 -99.200 -91.000 TYR 179 0.840 28.224 15.998 9.215 -99.200 -91.000 TYR 182 0.840 35.754 20.661 12.850 -99.200 -91.000 PHE 188 1.000 21.556 27.095 8.165 -99.200 -91.000 PHE 192 1.000 6.249 29.084 11.909 -99.200 -91.000 TYR 211 0.840 18.391 13.897 17.259 -99.200 -91.000 PHE 226 1.000 22.268 34.720 17.651 -99.200 -91.000 TYR 236 0.840 23.905 27.976 14.537 -99.200 -91.000 HIS 255 0.900 11.279 22.870 24.433 -99.200 -91.000 PHE 267 1.000 8.652 15.388 6.792 -99.200 -91.000 TYR 275 0.840 16.086 6.788 -9.058 -99.200 -91.000 TYR 279 0.840 27.839 1.949 -14.888 -99.200 -91.000 TYR 286 0.840 31.911 -0.351 -7.079 -99.200 -91.000 TYR 296 0.840 26.774 15.343 -3.438 -99.200 -91.000 TYR 305 0.840 25.276 6.153 -2.687 -99.200 -91.000 PHE 317 1.000 28.199 3.087 -6.202 -99.200 -91.000 PHE 321 1.000 21.653 12.148 -9.741 -99.200 -91.000 HIS 326 0.900 19.933 16.283 -6.296 -99.200 -91.000 TYR 338 0.840 33.926 14.391 -2.667 -99.200 -91.000 TYR 351 0.840 9.557 4.902 -17.744 -99.200 -91.000 PHE 357 1.000 1.236 -14.998 -15.344 -99.200 -91.000 PHE 370 1.000 9.548 -1.383 -19.314 -99.200 -91.000 TYR 379 0.840 -1.249 -0.790 -15.304 -99.200 -91.000 PHE 384 1.000 1.990 12.367 -19.307 -99.200 -91.000 TYR 395 0.840 12.536 33.708 -30.676 -99.200 -91.000 TYR 415 0.840 -0.913 36.591 -27.489 -99.200 -91.000 TYR 422 0.840 1.205 31.072 -18.532 -99.200 -91.000 TYR 425 0.840 2.248 22.942 -25.235 -99.200 -91.000 PHE 436 1.000 11.028 21.451 -23.173 -99.200 -91.000 HIS 437 0.900 18.354 24.255 -20.400 -99.200 -91.000 PHE 447 1.000 16.520 37.038 -26.528 -99.200 -91.000 TYR 450 0.840 12.297 24.503 -19.342 -99.200 -91.000 TYR 452 0.840 10.026 20.286 -14.663 -99.200 -91.000 PHE 454 1.000 4.200 13.496 -10.020 -99.200 -91.000 TYR 457 0.840 4.398 7.872 -11.794 -99.200 -91.000 PHE 479 1.000 16.820 4.051 -25.950 -99.200 -91.000 HIS 482 0.900 3.941 6.721 -27.239 -99.200 -91.000 PHE 489 1.000 14.193 9.442 -27.503 -99.200 -91.000 PHE 506 1.000 38.733 -7.748 -34.564 -99.200 -91.000 HIS 509 0.900 25.745 -4.126 -37.198 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ywhA1 MET 1 HA -0.00 -0.08 0.13 -0.75 4.52 3.81 2ywhA1 MET 1 HB2 -0.01 -0.16 0.15 -0.04 2.15 2.09 2ywhA1 MET 1 HB3 0.01 -0.02 0.04 -0.04 2.03 2.03 2ywhA1 MET 1 HG2 0.08 -0.04 -0.09 -0.04 2.63 2.54 2ywhA1 MET 1 HG3 0.04 0.12 -0.35 -0.04 2.56 2.34 2ywhA1 MET 1 HE3 0.21 -0.03 -0.14 -0.04 2.10 2.10 2ywhA1 GLU 2 H -0.00 0.08 0.10 -0.55 8.60 8.24 2ywhA1 GLU 2 HA 0.02 0.19 0.79 -0.75 4.29 4.54 2ywhA1 GLU 2 HB2 0.00 0.01 0.10 -0.04 2.09 2.16 2ywhA1 GLU 2 HB3 0.02 -0.09 0.10 -0.04 1.99 1.98 2ywhA1 GLU 2 HG2 0.01 0.04 0.01 -0.04 2.34 2.36 2ywhA1 GLU 2 HG3 -0.00 -0.02 -0.05 -0.04 2.34 2.23 2ywhA1 GLN 3 H 0.04 0.16 0.20 -0.55 8.47 8.32 2ywhA1 GLN 3 HA 0.06 0.14 0.42 -0.75 4.36 4.23 2ywhA1 GLN 3 HB2 0.05 -0.08 0.13 -0.04 2.15 2.21 2ywhA1 GLN 3 HB3 0.06 0.19 0.07 -0.04 2.02 2.31 2ywhA1 GLN 3 HG2 0.05 0.18 0.07 -0.04 2.40 2.67 2ywhA1 GLN 3 HG3 0.04 -0.14 0.12 -0.04 2.39 2.38 2ywhA1 GLN 3 HE21 0.05 0.60 0.13 -0.04 6.97 7.71 2ywhA1 GLN 3 HE22 0.04 -0.16 0.10 -0.04 7.69 7.63 2ywhA1 LYS 4 H 0.04 -0.02 -0.15 -0.55 8.42 7.73 2ywhA1 LYS 4 HA 0.07 0.17 0.43 -0.75 4.32 4.24 2ywhA1 LYS 4 HB2 0.06 0.05 0.12 -0.04 1.87 2.05 2ywhA1 LYS 4 HB3 0.04 -0.03 0.12 -0.04 1.79 1.88 2ywhA1 LYS 4 HG2 0.02 -0.15 -0.05 -0.04 1.46 1.24 2ywhA1 LYS 4 HG3 0.03 0.07 -0.23 -0.04 1.46 1.29 2ywhA1 LYS 4 HD2 0.02 -0.02 0.02 -0.04 1.69 1.68 2ywhA1 LYS 4 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 2ywhA1 LYS 4 HE2 0.02 -0.04 0.00 -0.04 2.99 2.93 2ywhA1 LYS 4 HE3 0.03 0.02 -0.03 -0.04 2.99 2.97 2ywhA1 ASN 5 H 0.06 0.32 -0.67 -0.55 8.53 7.70 2ywhA1 ASN 5 HA 0.27 0.19 0.83 -0.75 4.76 5.29 2ywhA1 ASN 5 HB2 -0.02 0.09 0.13 -0.04 2.88 3.03 2ywhA1 ASN 5 HB3 -0.24 0.04 0.25 -0.04 2.79 2.80 2ywhA1 ASN 5 HD21 -0.06 -0.04 -0.01 -0.04 7.03 6.88 2ywhA1 ASN 5 HD22 -0.04 -0.11 0.08 -0.04 7.74 7.63 2ywhA1 VAL 6 H 0.11 0.66 -0.11 -0.55 8.24 8.35 2ywhA1 VAL 6 HA 0.07 0.16 1.05 -0.75 4.13 4.66 2ywhA1 VAL 6 HB 0.08 0.12 0.25 -0.04 2.12 2.53 2ywhA1 VAL 6 HG13 0.09 0.03 -0.10 -0.04 0.97 0.94 2ywhA1 VAL 6 HG23 0.07 -0.01 -0.08 -0.04 0.95 0.89 2ywhA1 ARG 7 H 0.02 0.57 0.29 -0.55 8.46 8.78 2ywhA1 ARG 7 HA 0.06 0.27 0.83 -0.75 4.34 4.75 2ywhA1 ARG 7 HB2 0.03 -0.15 -0.02 -0.04 1.90 1.72 2ywhA1 ARG 7 HB3 0.02 -0.04 -0.13 -0.04 1.80 1.60 2ywhA1 ARG 7 HG2 0.03 -0.07 -0.60 -0.04 1.67 0.98 2ywhA1 ARG 7 HG3 -0.13 -0.14 -0.29 -0.04 1.67 1.07 2ywhA1 ARG 7 HD2 -0.04 0.01 -0.06 -0.04 3.22 3.09 2ywhA1 ARG 7 HD3 0.02 0.17 -0.04 -0.04 3.22 3.33 2ywhA1 ASN 8 H 0.09 0.31 0.14 -0.55 8.53 8.53 2ywhA1 ASN 8 HA 0.11 0.14 1.08 -0.75 4.76 5.33 2ywhA1 ASN 8 HB2 0.03 -0.05 0.28 -0.04 2.88 3.10 2ywhA1 ASN 8 HB3 -0.03 0.10 0.16 -0.04 2.79 2.98 2ywhA1 ASN 8 HD21 0.05 0.39 0.14 -0.04 7.03 7.58 2ywhA1 ASN 8 HD22 0.02 -0.05 0.07 -0.04 7.74 7.73 2ywhA1 PHE 9 H -0.08 0.64 0.36 -0.55 8.34 8.71 2ywhA1 PHE 9 HA -0.05 0.33 1.01 -0.75 4.62 5.14 2ywhA1 PHE 9 HB2 -0.05 -0.05 -0.07 -0.04 3.15 2.93 2ywhA1 PHE 9 HB3 -0.05 0.02 -0.31 -0.04 3.06 2.69 2ywhA1 PHE 9 HD2 -0.05 0.07 -0.23 -0.04 7.28 7.03 2ywhA1 PHE 9 HE2 -0.06 -0.06 -0.26 -0.04 7.38 6.96 2ywhA1 PHE 9 HZ -0.06 -0.04 -0.20 -0.04 7.32 6.97 2ywhA1 CYS 10 H 0.10 0.34 0.36 -0.55 8.50 8.75 2ywhA1 CYS 10 HA -0.28 0.12 0.83 -0.75 4.58 4.50 2ywhA1 CYS 10 HB2 -0.12 0.02 0.15 -0.04 2.97 2.98 2ywhA1 CYS 10 HB3 -0.17 0.09 -0.10 -0.04 2.97 2.75 2ywhA1 ILE 11 H -0.05 0.29 0.23 -0.55 8.25 8.17 2ywhA1 ILE 11 HA 0.06 0.20 1.03 -0.75 4.18 4.71 2ywhA1 ILE 11 HB 0.00 -0.05 0.09 -0.04 1.89 1.89 2ywhA1 ILE 11 HG12 0.14 0.06 -0.12 -0.04 1.49 1.52 2ywhA1 ILE 11 HG13 0.07 -0.01 -0.26 -0.04 1.21 0.98 2ywhA1 ILE 11 HG23 0.03 -0.02 -0.10 -0.04 0.93 0.81 2ywhA1 ILE 11 HD13 0.06 -0.01 -0.10 -0.04 0.88 0.79 2ywhA1 ILE 12 H 0.02 0.70 0.25 -0.55 8.25 8.67 2ywhA1 ILE 12 HA -0.00 0.15 0.87 -0.75 4.18 4.44 2ywhA1 ILE 12 HB 0.01 -0.03 -0.07 -0.04 1.89 1.76 2ywhA1 ILE 12 HG12 0.02 0.08 -0.15 -0.04 1.49 1.40 2ywhA1 ILE 12 HG13 0.03 -0.10 -0.03 -0.04 1.21 1.06 2ywhA1 ILE 12 HG23 -0.01 0.03 -0.34 -0.04 0.93 0.56 2ywhA1 ILE 12 HD13 0.01 0.02 -0.28 -0.04 0.88 0.58 2ywhA1 ALA 13 H -0.01 0.30 0.10 -0.55 8.40 8.25 2ywhA1 ALA 13 HA 0.00 0.21 0.64 -0.75 4.34 4.43 2ywhA1 ALA 13 HB3 0.04 -0.04 -0.08 -0.04 1.41 1.29 2ywhA1 HIS 14 H -0.14 0.20 0.13 -0.55 8.41 8.05 2ywhA1 HIS 14 HA -0.15 0.04 0.48 -0.75 4.63 4.24 2ywhA1 HIS 14 HB2 -0.30 -0.10 0.12 -0.04 3.26 2.94 2ywhA1 HIS 14 HB3 -1.07 0.06 0.08 -0.04 3.20 2.23 2ywhA1 HIS 14 HD2 -0.10 0.24 -0.12 -0.04 6.97 6.94 2ywhA1 HIS 14 HE1 -0.04 -0.01 0.11 -0.04 7.75 7.77 2ywhA1 VAL 15 H -0.46 0.12 0.21 -0.55 8.24 7.56 2ywhA1 VAL 15 HA -0.03 -0.03 0.42 -0.75 4.13 3.73 2ywhA1 VAL 15 HB -0.11 0.04 0.13 -0.04 2.12 2.13 2ywhA1 VAL 15 HG13 0.01 0.01 -0.02 -0.04 0.97 0.93 2ywhA1 VAL 15 HG23 -0.11 0.00 0.12 -0.04 0.95 0.92 2ywhA1 ASP 16 H 0.06 0.04 0.19 -0.55 8.40 8.14 2ywhA1 ASP 16 HA 0.09 -0.01 0.36 -0.75 4.63 4.31 2ywhA1 ASP 16 HB2 0.21 0.58 0.61 -0.04 2.71 4.07 2ywhA1 ASP 16 HB3 0.15 -0.01 0.11 -0.04 2.70 2.92 2ywhA1 HIS 17 H 0.24 0.46 -0.18 -0.55 8.41 8.39 2ywhA1 HIS 17 HA 0.04 0.14 0.43 -0.75 4.63 4.48 2ywhA1 HIS 17 HB2 0.06 0.12 -0.00 -0.04 3.26 3.40 2ywhA1 HIS 17 HB3 0.04 -0.05 -0.14 -0.04 3.20 3.00 2ywhA1 HIS 17 HD2 0.12 0.03 -0.33 -0.04 6.97 6.75 2ywhA1 HIS 17 HE1 -0.04 0.43 0.09 -0.04 7.75 8.19 2ywhA1 GLY 18 H 0.10 -0.08 -0.29 -0.55 8.43 7.61 2ywhA1 GLY 18 HA2 0.04 0.01 0.17 -0.51 4.01 3.72 2ywhA1 GLY 18 HA3 0.04 0.24 0.89 -0.51 4.01 4.68 2ywhA1 LYS 19 H 0.05 0.03 0.01 -0.55 8.42 7.95 2ywhA1 LYS 19 HA 0.03 0.17 0.32 -0.75 4.32 4.08 2ywhA1 LYS 19 HB2 0.02 0.05 -0.03 -0.04 1.87 1.87 2ywhA1 LYS 19 HB3 0.02 -0.10 0.10 -0.04 1.79 1.76 2ywhA1 LYS 19 HG2 -0.01 0.01 -0.19 -0.04 1.46 1.23 2ywhA1 LYS 19 HG3 0.01 0.00 -0.12 -0.04 1.46 1.31 2ywhA1 LYS 19 HD2 -0.02 0.09 0.01 -0.04 1.69 1.73 2ywhA1 LYS 19 HD3 0.00 -0.07 -0.29 -0.04 1.68 1.28 2ywhA1 LYS 19 HE2 -0.01 -0.13 -0.03 -0.04 2.99 2.78 2ywhA1 LYS 19 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 2ywhA1 SER 20 H 0.02 0.04 -0.05 -0.55 8.46 7.93 2ywhA1 SER 20 HA -0.00 0.16 0.37 -0.75 4.49 4.26 2ywhA1 SER 20 HB2 0.01 -0.08 0.06 -0.04 3.95 3.89 2ywhA1 SER 20 HB3 0.00 0.12 -0.01 -0.04 3.93 3.99 2ywhA1 THR 21 H 0.02 -0.02 -0.27 -0.55 8.28 7.46 2ywhA1 THR 21 HA 0.01 0.11 0.30 -0.75 4.39 4.05 2ywhA1 THR 21 HB 0.02 0.03 0.00 -0.04 4.32 4.33 2ywhA1 THR 21 HG23 0.01 0.01 -0.20 -0.04 1.22 1.01 2ywhA1 LEU 22 H 0.02 0.44 -0.36 -0.55 8.37 7.92 2ywhA1 LEU 22 HA 0.01 -0.04 0.42 -0.75 4.35 3.99 2ywhA1 LEU 22 HB2 0.01 -0.07 0.06 -0.04 1.64 1.60 2ywhA1 LEU 22 HB3 0.02 0.17 0.09 -0.04 1.64 1.88 2ywhA1 LEU 22 HG 0.02 0.05 -0.27 -0.04 1.64 1.39 2ywhA1 LEU 22 HD13 -0.03 -0.03 -0.05 -0.04 0.93 0.78 2ywhA1 LEU 22 HD23 0.01 0.00 -0.12 -0.04 0.89 0.73 2ywhA1 ALA 23 H 0.02 0.44 -0.12 -0.55 8.40 8.19 2ywhA1 ALA 23 HA 0.04 0.05 0.38 -0.75 4.34 4.06 2ywhA1 ALA 23 HB3 0.00 0.03 0.06 -0.04 1.41 1.46 2ywhA1 ASP 24 H 0.02 0.38 -0.32 -0.55 8.40 7.93 2ywhA1 ASP 24 HA 0.02 0.07 0.46 -0.75 4.63 4.43 2ywhA1 ASP 24 HB2 0.02 0.15 0.18 -0.04 2.71 3.02 2ywhA1 ASP 24 HB3 0.02 -0.02 0.02 -0.04 2.70 2.68 2ywhA1 ARG 25 H 0.03 0.38 0.03 -0.55 8.46 8.34 2ywhA1 ARG 25 HA 0.06 0.04 0.40 -0.75 4.34 4.08 2ywhA1 ARG 25 HB2 0.01 0.07 0.10 -0.04 1.90 2.04 2ywhA1 ARG 25 HB3 0.04 -0.06 0.07 -0.04 1.80 1.80 2ywhA1 ARG 25 HG2 0.02 0.14 0.16 -0.04 1.67 1.94 2ywhA1 ARG 25 HG3 0.02 -0.16 0.15 -0.04 1.67 1.63 2ywhA1 ARG 25 HD2 0.03 -0.08 0.05 -0.04 3.22 3.18 2ywhA1 ARG 25 HD3 0.04 -0.06 0.02 -0.04 3.22 3.18 2ywhA1 LEU 26 H 0.03 0.51 -0.32 -0.55 8.37 8.05 2ywhA1 LEU 26 HA 0.00 -0.02 0.34 -0.75 4.35 3.92 2ywhA1 LEU 26 HB2 0.06 0.10 0.08 -0.04 1.64 1.84 2ywhA1 LEU 26 HB3 0.06 0.02 -0.10 -0.04 1.64 1.58 2ywhA1 LEU 26 HG -0.01 0.12 -0.00 -0.04 1.64 1.70 2ywhA1 LEU 26 HD13 0.09 -0.01 -0.16 -0.04 0.93 0.81 2ywhA1 LEU 26 HD23 -0.15 -0.02 -0.08 -0.04 0.89 0.59 2ywhA1 LEU 27 H 0.06 0.52 -0.11 -0.55 8.37 8.28 2ywhA1 LEU 27 HA 0.07 0.06 0.44 -0.75 4.35 4.16 2ywhA1 LEU 27 HB2 0.04 0.02 0.20 -0.04 1.64 1.87 2ywhA1 LEU 27 HB3 0.05 -0.02 0.00 -0.04 1.64 1.62 2ywhA1 LEU 27 HG 0.04 0.14 0.06 -0.04 1.64 1.84 2ywhA1 LEU 27 HD13 0.01 -0.04 -0.09 -0.04 0.93 0.78 2ywhA1 LEU 27 HD23 0.04 -0.00 -0.12 -0.04 0.89 0.77 2ywhA1 GLU 28 H 0.06 0.92 0.02 -0.55 8.60 9.06 2ywhA1 GLU 28 HA 0.05 -0.02 0.41 -0.75 4.29 3.98 2ywhA1 GLU 28 HB2 0.07 0.01 0.17 -0.04 2.09 2.30 2ywhA1 GLU 28 HB3 0.05 -0.03 -0.02 -0.04 1.99 1.95 2ywhA1 GLU 28 HG2 0.03 -0.03 0.02 -0.04 2.34 2.32 2ywhA1 GLU 28 HG3 0.04 0.04 0.04 -0.04 2.34 2.41 2ywhA1 TYR 29 H 0.18 0.78 -0.07 -0.55 8.29 8.63 2ywhA1 TYR 29 HA 0.03 0.00 0.35 -0.75 4.56 4.19 2ywhA1 TYR 29 HB2 0.00 0.05 0.14 -0.04 3.06 3.21 2ywhA1 TYR 29 HB3 0.00 0.05 0.09 -0.04 2.98 3.08 2ywhA1 TYR 29 HD2 0.04 0.05 -0.13 -0.04 7.15 7.07 2ywhA1 TYR 29 HE2 0.13 0.00 -0.00 -0.04 6.85 6.94 2ywhA1 THR 30 H 0.20 0.48 -0.16 -0.55 8.28 8.25 2ywhA1 THR 30 HA 0.24 0.01 0.49 -0.75 4.39 4.37 2ywhA1 THR 30 HB 0.18 0.06 0.05 -0.04 4.32 4.58 2ywhA1 THR 30 HG23 0.16 -0.03 -0.03 -0.04 1.22 1.27 2ywhA1 GLY 31 H 0.09 0.81 0.02 -0.55 8.43 8.80 2ywhA1 GLY 31 HA2 0.09 -0.05 0.43 -0.51 4.01 3.97 2ywhA1 GLY 31 HA3 0.06 -0.04 0.38 -0.51 4.01 3.90 2ywhA1 ALA 32 H 0.02 0.46 -0.10 -0.55 8.40 8.24 2ywhA1 ALA 32 HA 0.01 0.20 0.73 -0.75 4.34 4.53 2ywhA1 ALA 32 HB3 -0.00 -0.03 0.04 -0.04 1.41 1.38 2ywhA1 VAL 56 HA -0.27 -0.11 0.19 -0.75 4.13 3.18 2ywhA1 VAL 56 HB -0.16 -0.02 0.00 -0.04 2.12 1.90 2ywhA1 VAL 56 HG13 -0.51 0.07 -0.16 -0.04 0.97 0.33 2ywhA1 VAL 56 HG23 -0.22 -0.02 -0.01 -0.04 0.95 0.67 2ywhA1 LYS 57 H -0.23 0.02 0.04 -0.55 8.42 7.70 2ywhA1 LYS 57 HA -0.10 0.01 0.36 -0.75 4.32 3.84 2ywhA1 LYS 57 HB2 -0.11 -0.02 0.04 -0.04 1.87 1.74 2ywhA1 LYS 57 HB3 -0.10 -0.02 0.10 -0.04 1.79 1.72 2ywhA1 LYS 57 HG2 -0.17 -0.05 -0.03 -0.04 1.46 1.17 2ywhA1 LYS 57 HG3 -0.20 0.05 -0.40 -0.04 1.46 0.88 2ywhA1 LYS 57 HD2 -0.09 -0.01 -0.05 -0.04 1.69 1.50 2ywhA1 LYS 57 HD3 -0.05 -0.02 0.02 -0.04 1.68 1.59 2ywhA1 LYS 57 HE2 0.17 -0.02 -0.10 -0.04 2.99 3.00 2ywhA1 LYS 57 HE3 -0.01 -0.03 -0.08 -0.04 2.99 2.84 2ywhA1 MET 58 H -0.10 0.02 0.13 -0.55 8.47 7.98 2ywhA1 MET 58 HA -0.11 0.18 0.52 -0.75 4.52 4.36 2ywhA1 MET 58 HB2 -0.06 0.01 0.11 -0.04 2.15 2.17 2ywhA1 MET 58 HB3 -0.08 -0.10 0.15 -0.04 2.03 1.96 2ywhA1 MET 58 HG2 -0.09 0.04 -0.27 -0.04 2.63 2.27 2ywhA1 MET 58 HG3 -0.05 0.06 -0.04 -0.04 2.56 2.49 2ywhA1 MET 58 HE3 -0.02 -0.01 -0.04 -0.04 2.10 1.99 2ywhA1 GLN 59 H -0.18 0.39 0.18 -0.55 8.47 8.31 2ywhA1 GLN 59 HA -0.23 -0.05 0.52 -0.75 4.36 3.85 2ywhA1 GLN 59 HB2 -0.48 0.09 -0.35 -0.04 2.15 1.36 2ywhA1 GLN 59 HB3 -1.31 0.04 -0.20 -0.04 2.02 0.51 2ywhA1 GLN 59 HG2 -0.84 -0.03 -0.06 -0.04 2.40 1.42 2ywhA1 GLN 59 HG3 -0.65 0.06 -0.06 -0.04 2.39 1.70 2ywhA1 GLN 59 HE21 0.01 0.65 0.18 -0.04 6.97 7.76 2ywhA1 GLN 59 HE22 -0.06 -0.09 0.02 -0.04 7.69 7.52 2ywhA1 ALA 60 H -0.10 0.09 0.20 -0.55 8.40 8.04 2ywhA1 ALA 60 HA 0.03 0.10 0.26 -0.75 4.34 3.97 2ywhA1 ALA 60 HB3 0.20 0.02 -0.04 -0.04 1.41 1.55 2ywhA1 VAL 61 H -0.06 0.32 -0.07 -0.55 8.24 7.88 2ywhA1 VAL 61 HA 0.04 0.26 0.68 -0.75 4.13 4.36 2ywhA1 VAL 61 HB -0.05 -0.09 0.11 -0.04 2.12 2.04 2ywhA1 VAL 61 HG13 0.02 0.00 -0.25 -0.04 0.97 0.70 2ywhA1 VAL 61 HG23 -0.05 -0.04 -0.15 -0.04 0.95 0.67 2ywhA1 ARG 62 H 0.11 0.64 0.37 -0.55 8.46 9.03 2ywhA1 ARG 62 HA 0.09 0.29 1.04 -0.75 4.34 5.01 2ywhA1 ARG 62 HB2 0.28 0.02 0.07 -0.04 1.90 2.23 2ywhA1 ARG 62 HB3 0.14 -0.05 0.11 -0.04 1.80 1.96 2ywhA1 ARG 62 HG2 -0.44 0.07 -0.14 -0.04 1.67 1.12 2ywhA1 ARG 62 HG3 -0.06 0.02 -0.01 -0.04 1.67 1.57 2ywhA1 ARG 62 HD2 -0.26 -0.01 -0.07 -0.04 3.22 2.84 2ywhA1 ARG 62 HD3 0.14 -0.02 -0.04 -0.04 3.22 3.26 2ywhA1 MET 63 H -0.18 0.88 0.43 -0.55 8.47 9.05 2ywhA1 MET 63 HA -0.03 0.18 0.91 -0.75 4.52 4.82 2ywhA1 MET 63 HB2 0.03 -0.05 -0.05 -0.04 2.15 2.05 2ywhA1 MET 63 HB3 0.07 0.02 -0.02 -0.04 2.03 2.07 2ywhA1 MET 63 HG2 0.06 0.03 -0.14 -0.04 2.63 2.54 2ywhA1 MET 63 HG3 0.03 -0.02 -0.58 -0.04 2.56 1.96 2ywhA1 MET 63 HE3 0.18 -0.01 -0.23 -0.04 2.10 2.00 2ywhA1 PHE 64 H 0.17 0.25 0.17 -0.55 8.34 8.38 2ywhA1 PHE 64 HA 0.08 0.41 1.07 -0.75 4.62 5.42 2ywhA1 PHE 64 HB2 0.05 0.01 0.13 -0.04 3.15 3.30 2ywhA1 PHE 64 HB3 0.04 -0.04 -0.01 -0.04 3.06 3.00 2ywhA1 PHE 64 HD2 0.02 0.03 -0.11 -0.04 7.28 7.18 2ywhA1 PHE 64 HE2 -0.03 0.00 -0.08 -0.04 7.38 7.23 2ywhA1 PHE 64 HZ -0.09 -0.01 -0.06 -0.04 7.32 7.12 2ywhA1 TYR 65 H 0.33 0.63 0.31 -0.55 8.29 9.00 2ywhA1 TYR 65 HA 0.14 0.19 0.95 -0.75 4.56 5.09 2ywhA1 TYR 65 HB2 0.10 0.02 -0.17 -0.04 3.06 2.97 2ywhA1 TYR 65 HB3 0.11 0.01 0.03 -0.04 2.98 3.09 2ywhA1 TYR 65 HD2 0.10 0.05 -0.09 -0.04 7.15 7.16 2ywhA1 TYR 65 HE2 0.10 -0.05 -0.15 -0.04 6.85 6.71 2ywhA1 LYS 66 H -0.13 0.22 0.10 -0.55 8.42 8.06 2ywhA1 LYS 66 HA -0.12 0.15 0.66 -0.75 4.32 4.25 2ywhA1 LYS 66 HB2 -0.11 0.10 -0.02 -0.04 1.87 1.79 2ywhA1 LYS 66 HB3 -0.07 -0.03 0.05 -0.04 1.79 1.69 2ywhA1 LYS 66 HG2 -0.05 0.01 0.14 -0.04 1.46 1.52 2ywhA1 LYS 66 HG3 -0.17 -0.03 0.18 -0.04 1.46 1.41 2ywhA1 LYS 66 HD2 -0.04 -0.00 0.02 -0.04 1.69 1.62 2ywhA1 LYS 66 HD3 -0.03 -0.02 0.03 -0.04 1.68 1.62 2ywhA1 LYS 66 HE2 -0.05 -0.03 -0.03 -0.04 2.99 2.83 2ywhA1 LYS 66 HE3 -0.06 0.09 -0.04 -0.04 2.99 2.93 2ywhA1 ALA 67 H -0.07 0.75 0.25 -0.55 8.40 8.78 2ywhA1 ALA 67 HA -0.53 0.10 0.46 -0.75 4.34 3.62 2ywhA1 ALA 67 HB3 0.13 -0.01 0.08 -0.04 1.41 1.57 2ywhA1 LYS 68 H 0.03 0.16 0.13 -0.55 8.42 8.19 2ywhA1 LYS 68 HA -0.00 0.18 0.51 -0.75 4.32 4.25 2ywhA1 LYS 68 HB2 0.03 0.00 0.08 -0.04 1.87 1.95 2ywhA1 LYS 68 HB3 0.02 0.02 0.07 -0.04 1.79 1.86 2ywhA1 LYS 68 HG2 0.04 0.04 0.01 -0.04 1.46 1.51 2ywhA1 LYS 68 HG3 0.07 -0.01 0.02 -0.04 1.46 1.50 2ywhA1 LYS 68 HD2 0.04 0.01 -0.01 -0.04 1.69 1.69 2ywhA1 LYS 68 HD3 0.03 0.01 0.00 -0.04 1.68 1.67 2ywhA1 LYS 68 HE2 0.04 -0.02 -0.03 -0.04 2.99 2.93 2ywhA1 LYS 68 HE3 0.05 0.01 -0.02 -0.04 2.99 2.99 2ywhA1 ASP 69 H 0.05 0.07 -0.22 -0.55 8.40 7.75 2ywhA1 ASP 69 HA 0.02 0.13 0.48 -0.75 4.63 4.51 2ywhA1 ASP 69 HB2 0.05 0.04 0.13 -0.04 2.71 2.89 2ywhA1 ASP 69 HB3 0.06 0.01 0.06 -0.04 2.70 2.78 2ywhA1 GLY 70 H -0.00 0.25 -0.89 -0.55 8.43 7.24 2ywhA1 GLY 70 HA2 -0.03 0.04 0.23 -0.51 4.01 3.75 2ywhA1 GLY 70 HA3 -0.02 0.13 0.59 -0.51 4.01 4.20 2ywhA1 ASN 71 H 0.01 0.06 -0.53 -0.55 8.53 7.53 2ywhA1 ASN 71 HA -0.12 0.09 0.50 -0.75 4.76 4.48 2ywhA1 ASN 71 HB2 -0.20 -0.03 -0.06 -0.04 2.88 2.55 2ywhA1 ASN 71 HB3 -0.41 0.10 0.02 -0.04 2.79 2.47 2ywhA1 ASN 71 HD21 0.02 0.01 -0.02 -0.04 7.03 6.99 2ywhA1 ASN 71 HD22 0.09 -0.02 -0.05 -0.04 7.74 7.72 2ywhA1 THR 72 H -0.19 0.15 0.20 -0.55 8.28 7.89 2ywhA1 THR 72 HA -0.02 0.20 0.86 -0.75 4.39 4.68 2ywhA1 THR 72 HB -0.08 -0.03 0.10 -0.04 4.32 4.27 2ywhA1 THR 72 HG23 0.08 -0.01 -0.25 -0.04 1.22 1.00 2ywhA1 TYR 73 H 0.27 0.63 0.34 -0.55 8.29 8.99 2ywhA1 TYR 73 HA 0.08 0.30 1.09 -0.75 4.56 5.27 2ywhA1 TYR 73 HB2 0.15 -0.09 0.07 -0.04 3.06 3.15 2ywhA1 TYR 73 HB3 0.06 0.13 -0.06 -0.04 2.98 3.07 2ywhA1 TYR 73 HD2 0.04 0.11 -0.10 -0.04 7.15 7.16 2ywhA1 TYR 73 HE2 0.01 -0.00 -0.04 -0.04 6.85 6.78 2ywhA1 LYS 74 H 0.12 0.61 0.31 -0.55 8.42 8.91 2ywhA1 LYS 74 HA -0.27 0.23 1.01 -0.75 4.32 4.53 2ywhA1 LYS 74 HB2 0.06 -0.04 0.06 -0.04 1.87 1.91 2ywhA1 LYS 74 HB3 -0.08 -0.01 0.20 -0.04 1.79 1.86 2ywhA1 LYS 74 HG2 -0.58 0.08 -0.11 -0.04 1.46 0.81 2ywhA1 LYS 74 HG3 -0.60 -0.04 -0.01 -0.04 1.46 0.77 2ywhA1 LYS 74 HD2 -0.03 0.00 -0.06 -0.04 1.69 1.56 2ywhA1 LYS 74 HD3 0.06 -0.04 -0.05 -0.04 1.68 1.61 2ywhA1 LYS 74 HE2 0.09 -0.03 -0.05 -0.04 2.99 2.96 2ywhA1 LYS 74 HE3 0.07 0.03 -0.07 -0.04 2.99 2.97 2ywhA1 LEU 75 H -0.17 0.65 0.29 -0.55 8.37 8.59 2ywhA1 LEU 75 HA -0.04 0.29 1.00 -0.75 4.35 4.84 2ywhA1 LEU 75 HB2 0.05 -0.07 -0.01 -0.04 1.64 1.57 2ywhA1 LEU 75 HB3 0.30 -0.03 -0.11 -0.04 1.64 1.75 2ywhA1 LEU 75 HG 0.01 0.06 -0.12 -0.04 1.64 1.55 2ywhA1 LEU 75 HD13 0.11 0.03 -0.43 -0.04 0.93 0.61 2ywhA1 LEU 75 HD23 -0.09 -0.02 -0.15 -0.04 0.89 0.58 2ywhA1 HIS 76 H 0.08 0.74 0.43 -0.55 8.41 9.11 2ywhA1 HIS 76 HA -0.07 0.38 1.11 -0.75 4.63 5.30 2ywhA1 HIS 76 HB2 -0.06 -0.00 0.22 -0.04 3.26 3.38 2ywhA1 HIS 76 HB3 -0.09 -0.05 -0.04 -0.04 3.20 2.97 2ywhA1 HIS 76 HD2 -0.01 0.02 -0.09 -0.04 6.97 6.85 2ywhA1 HIS 76 HE1 0.01 0.02 -0.02 -0.04 7.75 7.71 2ywhA1 LEU 77 H -0.11 0.68 0.22 -0.55 8.37 8.61 2ywhA1 LEU 77 HA -1.11 0.24 0.78 -0.75 4.35 3.51 2ywhA1 LEU 77 HB2 -0.29 0.00 -0.05 -0.04 1.64 1.26 2ywhA1 LEU 77 HB3 -0.16 -0.01 0.12 -0.04 1.64 1.55 2ywhA1 LEU 77 HG -0.21 -0.09 -0.39 -0.04 1.64 0.91 2ywhA1 LEU 77 HD13 -0.38 0.02 -0.13 -0.04 0.93 0.40 2ywhA1 LEU 77 HD23 -0.03 -0.02 -0.09 -0.04 0.89 0.70 2ywhA1 ILE 78 H -0.47 0.78 0.38 -0.55 8.25 8.39 2ywhA1 ILE 78 HA -0.21 -0.08 0.92 -0.75 4.18 4.06 2ywhA1 ILE 78 HB -0.35 0.10 0.04 -0.04 1.89 1.65 2ywhA1 ILE 78 HG12 -0.39 -0.13 -0.07 -0.04 1.49 0.86 2ywhA1 ILE 78 HG13 -0.31 0.04 -0.25 -0.04 1.21 0.65 2ywhA1 ILE 78 HG23 -0.46 -0.00 -0.19 -0.04 0.93 0.23 2ywhA1 ILE 78 HD13 -0.81 0.03 -0.16 -0.04 0.88 -0.10 2ywhA1 ASP 79 H -0.14 0.06 0.16 -0.55 8.40 7.93 2ywhA1 ASP 79 HA -0.11 -0.00 0.61 -0.75 4.63 4.38 2ywhA1 ASP 79 HB2 -0.12 -0.01 0.03 -0.04 2.71 2.57 2ywhA1 ASP 79 HB3 -0.12 0.05 0.19 -0.04 2.70 2.77 2ywhA1 THR 80 H -0.06 0.11 0.24 -0.55 8.28 8.02 2ywhA1 THR 80 HA -0.04 0.28 0.99 -0.75 4.39 4.87 2ywhA1 THR 80 HB -0.02 0.04 0.08 -0.04 4.32 4.38 2ywhA1 THR 80 HG23 -0.08 0.03 -0.16 -0.04 1.22 0.97 2ywhA1 PRO 81 HA -0.03 0.01 0.47 -0.51 4.44 4.38 2ywhA1 PRO 81 HB2 0.14 0.04 -0.01 -0.04 2.28 2.41 2ywhA1 PRO 81 HB3 -0.00 -0.09 0.14 -0.04 2.02 2.02 2ywhA1 PRO 81 HG2 0.03 0.05 0.02 -0.04 2.03 2.09 2ywhA1 PRO 81 HG3 -0.09 0.06 0.05 -0.04 2.03 2.01 2ywhA1 PRO 81 HD2 0.01 0.11 0.12 -0.04 3.68 3.88 2ywhA1 PRO 81 HD3 -0.01 0.29 0.20 -0.04 3.65 4.09 2ywhA1 GLY 82 H 0.09 0.02 0.20 -0.55 8.43 8.20 2ywhA1 GLY 82 HA2 0.01 0.32 0.91 -0.51 4.01 4.74 2ywhA1 GLY 82 HA3 0.01 -0.03 0.35 -0.51 4.01 3.83 2ywhA1 HIS 83 H 0.30 0.07 0.07 -0.55 8.41 8.31 2ywhA1 HIS 83 HA -0.05 0.25 1.04 -0.75 4.63 5.12 2ywhA1 HIS 83 HB2 0.09 0.07 0.03 -0.04 3.26 3.42 2ywhA1 HIS 83 HB3 0.12 -0.04 0.09 -0.04 3.20 3.33 2ywhA1 HIS 83 HD2 -0.04 0.10 0.05 -0.04 6.97 7.04 2ywhA1 HIS 83 HE1 -0.04 0.04 0.05 -0.04 7.75 7.75 2ywhA1 VAL 84 H -0.68 0.20 0.20 -0.55 8.24 7.41 2ywhA1 VAL 84 HA -0.16 0.16 0.34 -0.75 4.13 3.72 2ywhA1 VAL 84 HB -0.43 0.02 0.23 -0.04 2.12 1.90 2ywhA1 VAL 84 HG13 -0.62 -0.01 0.08 -0.04 0.97 0.37 2ywhA1 VAL 84 HG23 -0.60 0.03 0.07 -0.04 0.95 0.41 2ywhA1 ASP 85 H 0.49 -0.06 -0.41 -0.55 8.40 7.88 2ywhA1 ASP 85 HA -0.12 0.22 0.36 -0.75 4.63 4.33 2ywhA1 ASP 85 HB2 -0.87 -0.02 -0.04 -0.04 2.71 1.74 2ywhA1 ASP 85 HB3 -0.72 0.03 -0.14 -0.04 2.70 1.82 2ywhA1 PHE 86 H -0.10 0.54 -0.29 -0.55 8.34 7.93 2ywhA1 PHE 86 HA 0.04 0.18 0.79 -0.75 4.62 4.87 2ywhA1 PHE 86 HB2 0.03 0.01 0.10 -0.04 3.15 3.24 2ywhA1 PHE 86 HB3 0.01 0.05 0.18 -0.04 3.06 3.26 2ywhA1 PHE 86 HD2 -0.00 -0.02 0.01 -0.04 7.28 7.23 2ywhA1 PHE 86 HE2 -0.19 0.00 -0.04 -0.04 7.38 7.11 2ywhA1 PHE 86 HZ 0.02 0.02 -0.07 -0.04 7.32 7.24 2ywhA1 SER 87 H 0.03 0.47 -0.39 -0.55 8.46 8.02 2ywhA1 SER 87 HA 0.06 0.03 0.31 -0.75 4.49 4.13 2ywhA1 SER 87 HB2 -0.01 0.14 0.21 -0.04 3.95 4.25 2ywhA1 SER 87 HB3 0.06 -0.01 0.14 -0.04 3.93 4.08 2ywhA1 TYR 88 H 0.20 0.14 -0.10 -0.55 8.29 7.98 2ywhA1 TYR 88 HA 0.04 0.13 0.40 -0.75 4.56 4.38 2ywhA1 TYR 88 HB2 0.01 0.04 0.09 -0.04 3.06 3.16 2ywhA1 TYR 88 HB3 0.03 -0.11 0.08 -0.04 2.98 2.94 2ywhA1 TYR 88 HD2 0.02 -0.09 -0.05 -0.04 7.15 6.98 2ywhA1 TYR 88 HE2 0.00 0.21 -0.03 -0.04 6.85 6.99 2ywhA1 GLU 89 H 0.16 0.02 -0.23 -0.55 8.60 8.00 2ywhA1 GLU 89 HA -0.17 0.10 0.39 -0.75 4.29 3.86 2ywhA1 GLU 89 HB2 0.14 0.07 0.15 -0.04 2.09 2.41 2ywhA1 GLU 89 HB3 0.04 0.07 0.09 -0.04 1.99 2.15 2ywhA1 GLU 89 HG2 0.10 -0.02 0.06 -0.04 2.34 2.44 2ywhA1 GLU 89 HG3 0.14 0.06 0.03 -0.04 2.34 2.53 2ywhA1 VAL 90 H 0.05 0.41 -0.21 -0.55 8.24 7.94 2ywhA1 VAL 90 HA 0.00 0.02 0.48 -0.75 4.13 3.88 2ywhA1 VAL 90 HB 0.03 0.13 0.13 -0.04 2.12 2.38 2ywhA1 VAL 90 HG13 0.01 -0.01 -0.18 -0.04 0.97 0.74 2ywhA1 VAL 90 HG23 0.06 0.02 -0.10 -0.04 0.95 0.88 2ywhA1 SER 91 H -0.03 0.48 -0.12 -0.55 8.46 8.25 2ywhA1 SER 91 HA -0.01 0.01 0.34 -0.75 4.49 4.08 2ywhA1 SER 91 HB2 0.02 0.00 0.06 -0.04 3.95 3.99 2ywhA1 SER 91 HB3 0.02 -0.04 0.13 -0.04 3.93 4.00 2ywhA1 ARG 92 H -0.21 0.39 -0.16 -0.55 8.46 7.93 2ywhA1 ARG 92 HA -0.04 0.10 0.43 -0.75 4.34 4.08 2ywhA1 ARG 92 HB2 -0.14 0.06 0.17 -0.04 1.90 1.95 2ywhA1 ARG 92 HB3 0.00 -0.00 0.09 -0.04 1.80 1.85 2ywhA1 ARG 92 HG2 -1.00 0.13 -0.04 -0.04 1.67 0.72 2ywhA1 ARG 92 HG3 -0.43 -0.10 -0.17 -0.04 1.67 0.93 2ywhA1 ARG 92 HD2 -0.01 0.06 -0.06 -0.04 3.22 3.16 2ywhA1 ARG 92 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 2ywhA1 ALA 93 H -0.03 0.40 -0.20 -0.55 8.40 8.03 2ywhA1 ALA 93 HA -0.16 0.01 0.40 -0.75 4.34 3.83 2ywhA1 ALA 93 HB3 -0.07 0.01 0.07 -0.04 1.41 1.38 2ywhA1 LEU 94 H -0.05 0.47 -0.16 -0.55 8.37 8.09 2ywhA1 LEU 94 HA -0.07 -0.02 0.37 -0.75 4.35 3.89 2ywhA1 LEU 94 HB2 -0.02 0.08 0.10 -0.04 1.64 1.76 2ywhA1 LEU 94 HB3 -0.02 0.07 -0.11 -0.04 1.64 1.54 2ywhA1 LEU 94 HG -0.03 -0.03 -0.13 -0.04 1.64 1.41 2ywhA1 LEU 94 HD13 -0.04 0.01 -0.13 -0.04 0.93 0.73 2ywhA1 LEU 94 HD23 -0.01 -0.01 -0.28 -0.04 0.89 0.55 2ywhA1 ALA 95 H -0.01 0.41 -0.30 -0.55 8.40 7.95 2ywhA1 ALA 95 HA 0.05 0.09 0.34 -0.75 4.34 4.07 2ywhA1 ALA 95 HB3 0.07 0.01 0.09 -0.04 1.41 1.54 2ywhA1 ALA 96 H -0.07 0.23 -0.77 -0.55 8.40 7.25 2ywhA1 ALA 96 HA -0.00 0.06 0.61 -0.75 4.34 4.26 2ywhA1 ALA 96 HB3 -0.33 -0.01 0.02 -0.04 1.41 1.05 2ywhA1 CYS 97 H -0.06 0.49 -0.23 -0.55 8.50 8.15 2ywhA1 CYS 97 HA -0.06 0.10 0.83 -0.75 4.58 4.70 2ywhA1 CYS 97 HB2 -0.04 0.05 -0.01 -0.04 2.97 2.93 2ywhA1 CYS 97 HB3 -0.02 0.00 0.09 -0.04 2.97 2.99 2ywhA1 GLU 98 H 0.03 0.65 0.43 -0.55 8.60 9.16 2ywhA1 GLU 98 HA 0.04 0.22 0.89 -0.75 4.29 4.68 2ywhA1 GLU 98 HB2 0.05 -0.05 0.22 -0.04 2.09 2.26 2ywhA1 GLU 98 HB3 0.03 -0.02 0.11 -0.04 1.99 2.06 2ywhA1 GLU 98 HG2 0.05 0.17 -0.25 -0.04 2.34 2.28 2ywhA1 GLU 98 HG3 0.06 -0.03 0.01 -0.04 2.34 2.34 2ywhA1 GLY 99 H 0.04 0.26 0.39 -0.55 8.43 8.57 2ywhA1 GLY 99 HA2 0.01 0.12 0.79 -0.51 4.01 4.42 2ywhA1 GLY 99 HA3 0.02 -0.01 0.38 -0.51 4.01 3.90 2ywhA1 ALA 100 H 0.01 0.70 0.36 -0.55 8.40 8.92 2ywhA1 ALA 100 HA 0.08 0.06 0.85 -0.75 4.34 4.58 2ywhA1 ALA 100 HB3 0.00 0.01 -0.20 -0.04 1.41 1.18 2ywhA1 LEU 101 H 0.09 0.69 0.37 -0.55 8.37 8.97 2ywhA1 LEU 101 HA -0.00 0.28 0.87 -0.75 4.35 4.74 2ywhA1 LEU 101 HB2 0.08 -0.03 0.25 -0.04 1.64 1.90 2ywhA1 LEU 101 HB3 0.01 -0.09 -0.02 -0.04 1.64 1.50 2ywhA1 LEU 101 HG -0.08 0.04 -0.07 -0.04 1.64 1.49 2ywhA1 LEU 101 HD13 -0.06 0.04 -0.22 -0.04 0.93 0.66 2ywhA1 LEU 101 HD23 -0.00 -0.03 -0.13 -0.04 0.89 0.68 2ywhA1 LEU 102 H 0.01 0.61 -0.00 -0.55 8.37 8.44 2ywhA1 LEU 102 HA 0.03 0.24 0.79 -0.75 4.35 4.65 2ywhA1 LEU 102 HB2 0.06 0.06 -0.11 -0.04 1.64 1.60 2ywhA1 LEU 102 HB3 0.02 -0.06 -0.01 -0.04 1.64 1.55 2ywhA1 LEU 102 HG 0.01 -0.10 -0.29 -0.04 1.64 1.23 2ywhA1 LEU 102 HD13 0.04 0.07 -0.06 -0.04 0.93 0.94 2ywhA1 LEU 102 HD23 0.03 -0.00 -0.11 -0.04 0.89 0.76 2ywhA1 LEU 103 H 0.03 0.40 0.14 -0.55 8.37 8.40 2ywhA1 LEU 103 HA 0.03 0.24 0.60 -0.75 4.35 4.47 2ywhA1 LEU 103 HB2 0.04 0.06 -0.07 -0.04 1.64 1.62 2ywhA1 LEU 103 HB3 0.06 -0.10 -0.02 -0.04 1.64 1.54 2ywhA1 LEU 103 HG 0.09 -0.03 -0.41 -0.04 1.64 1.26 2ywhA1 LEU 103 HD13 0.02 0.03 -0.14 -0.04 0.93 0.80 2ywhA1 LEU 103 HD23 0.05 -0.03 -0.57 -0.04 0.89 0.29 2ywhA1 ILE 104 H 0.04 0.75 0.44 -0.55 8.25 8.93 2ywhA1 ILE 104 HA 0.31 0.12 0.99 -0.75 4.18 4.84 2ywhA1 ILE 104 HB 0.02 -0.03 -0.03 -0.04 1.89 1.81 2ywhA1 ILE 104 HG12 0.04 0.01 -0.31 -0.04 1.49 1.19 2ywhA1 ILE 104 HG13 0.02 0.19 -0.33 -0.04 1.21 1.05 2ywhA1 ILE 104 HG23 0.06 0.01 -0.27 -0.04 0.93 0.69 2ywhA1 ILE 104 HD13 -0.04 -0.00 -0.15 -0.04 0.88 0.65 2ywhA1 ASP 105 H -0.10 0.21 0.13 -0.55 8.40 8.10 2ywhA1 ASP 105 HA -0.15 0.15 0.65 -0.75 4.63 4.53 2ywhA1 ASP 105 HB2 -0.99 0.03 0.11 -0.04 2.71 1.82 2ywhA1 ASP 105 HB3 -0.96 0.03 0.19 -0.04 2.70 1.92 2ywhA1 ALA 106 H -0.07 0.82 0.32 -0.55 8.40 8.92 2ywhA1 ALA 106 HA -0.04 0.04 0.29 -0.75 4.34 3.87 2ywhA1 ALA 106 HB3 -0.03 -0.01 -0.04 -0.04 1.41 1.29 2ywhA1 SER 107 H -0.08 0.04 -0.35 -0.55 8.46 7.52 2ywhA1 SER 107 HA -0.03 0.32 0.43 -0.75 4.49 4.46 2ywhA1 SER 107 HB2 -0.01 0.07 -0.05 -0.04 3.95 3.91 2ywhA1 SER 107 HB3 -0.03 -0.08 -0.11 -0.04 3.93 3.67 2ywhA1 GLN 108 H -0.12 0.14 -0.30 -0.55 8.47 7.64 2ywhA1 GLN 108 HA -0.01 0.24 0.88 -0.75 4.36 4.71 2ywhA1 GLN 108 HB2 -0.29 -0.09 0.12 -0.04 2.15 1.85 2ywhA1 GLN 108 HB3 0.04 0.05 -0.06 -0.04 2.02 2.01 2ywhA1 GLN 108 HG2 -0.08 -0.15 -0.22 -0.04 2.40 1.91 2ywhA1 GLN 108 HG3 -0.06 -0.04 -0.07 -0.04 2.39 2.18 2ywhA1 GLN 108 HE21 0.16 0.09 -0.02 -0.04 6.97 7.17 2ywhA1 GLN 108 HE22 0.13 -0.06 -0.04 -0.04 7.69 7.68 2ywhA1 GLY 109 H -0.06 0.69 0.18 -0.55 8.43 8.70 2ywhA1 GLY 109 HA2 -0.01 -0.05 0.24 -0.51 4.01 3.68 2ywhA1 GLY 109 HA3 -0.00 0.15 0.54 -0.51 4.01 4.19 2ywhA1 ILE 110 H 0.00 0.11 0.08 -0.55 8.25 7.89 2ywhA1 ILE 110 HA 0.03 -0.02 0.43 -0.75 4.18 3.86 2ywhA1 ILE 110 HB -0.01 0.02 0.05 -0.04 1.89 1.91 2ywhA1 ILE 110 HG12 -0.05 0.00 -0.07 -0.04 1.49 1.33 2ywhA1 ILE 110 HG13 -0.04 -0.06 -0.00 -0.04 1.21 1.06 2ywhA1 ILE 110 HG23 -0.01 -0.01 -0.22 -0.04 0.93 0.65 2ywhA1 ILE 110 HD13 -0.12 0.03 -0.16 -0.04 0.88 0.59 2ywhA1 GLU 111 H -0.04 0.01 0.19 -0.55 8.60 8.21 2ywhA1 GLU 111 HA -0.06 0.34 0.81 -0.75 4.29 4.62 2ywhA1 GLU 111 HB2 -0.82 -0.13 0.08 -0.04 2.09 1.17 2ywhA1 GLU 111 HB3 -0.82 -0.11 0.16 -0.04 1.99 1.17 2ywhA1 GLU 111 HG2 -0.10 0.20 -0.13 -0.04 2.34 2.26 2ywhA1 GLU 111 HG3 -0.04 0.14 -0.43 -0.04 2.34 1.97 2ywhA1 ALA 112 H 0.02 0.22 0.07 -0.55 8.40 8.17 2ywhA1 ALA 112 HA 0.15 0.14 0.23 -0.75 4.34 4.11 2ywhA1 ALA 112 HB3 0.14 0.05 -0.29 -0.04 1.41 1.27 2ywhA1 GLN 113 H 0.47 0.11 -0.08 -0.55 8.47 8.42 2ywhA1 GLN 113 HA 0.04 0.11 0.41 -0.75 4.36 4.16 2ywhA1 GLN 113 HB2 -0.05 -0.11 0.06 -0.04 2.15 2.00 2ywhA1 GLN 113 HB3 -0.08 0.14 0.03 -0.04 2.02 2.07 2ywhA1 GLN 113 HG2 -0.20 0.03 0.11 -0.04 2.40 2.30 2ywhA1 GLN 113 HG3 -0.18 -0.05 0.13 -0.04 2.39 2.25 2ywhA1 GLN 113 HE21 -0.24 -0.05 0.15 -0.04 6.97 6.78 2ywhA1 GLN 113 HE22 -0.33 -0.11 0.21 -0.04 7.69 7.41 2ywhA1 THR 114 H 0.13 0.04 -0.43 -0.55 8.28 7.46 2ywhA1 THR 114 HA 0.04 0.06 0.24 -0.75 4.39 3.97 2ywhA1 THR 114 HB 0.01 0.19 0.14 -0.04 4.32 4.62 2ywhA1 THR 114 HG23 -0.01 0.04 -0.14 -0.04 1.22 1.07 2ywhA1 VAL 115 H 0.09 0.39 -0.19 -0.55 8.24 7.97 2ywhA1 VAL 115 HA 0.02 0.10 0.36 -0.75 4.13 3.86 2ywhA1 VAL 115 HB 0.21 0.05 0.03 -0.04 2.12 2.36 2ywhA1 VAL 115 HG13 0.35 0.02 -0.19 -0.04 0.97 1.10 2ywhA1 VAL 115 HG23 0.05 0.02 -0.11 -0.04 0.95 0.87 2ywhA1 ALA 116 H 0.16 0.40 -0.11 -0.55 8.40 8.30 2ywhA1 ALA 116 HA 0.28 0.08 0.33 -0.75 4.34 4.27 2ywhA1 ALA 116 HB3 0.10 -0.01 0.03 -0.04 1.41 1.49 2ywhA1 ASN 117 H 0.09 0.63 -0.21 -0.55 8.53 8.49 2ywhA1 ASN 117 HA 0.05 0.05 0.36 -0.75 4.76 4.47 2ywhA1 ASN 117 HB2 0.04 0.09 -0.02 -0.04 2.88 2.96 2ywhA1 ASN 117 HB3 0.02 -0.00 -0.13 -0.04 2.79 2.64 2ywhA1 ASN 117 HD21 -0.02 -0.05 -0.10 -0.04 7.03 6.82 2ywhA1 ASN 117 HD22 0.00 -0.04 -0.29 -0.04 7.74 7.37 2ywhA1 PHE 118 H 0.14 0.41 -0.33 -0.55 8.34 8.00 2ywhA1 PHE 118 HA -0.15 0.01 0.33 -0.75 4.62 4.06 2ywhA1 PHE 118 HB2 -0.22 -0.00 0.08 -0.04 3.15 2.97 2ywhA1 PHE 118 HB3 -0.38 0.15 0.19 -0.04 3.06 2.97 2ywhA1 PHE 118 HD2 -1.19 -0.03 -0.08 -0.04 7.28 5.95 2ywhA1 PHE 118 HE2 -1.22 0.02 -0.05 -0.04 7.38 6.08 2ywhA1 PHE 118 HZ -0.42 0.17 -0.02 -0.04 7.32 7.01 2ywhA1 TRP 119 H 0.11 0.49 -0.16 -0.55 7.97 7.86 2ywhA1 TRP 119 HA -0.23 0.05 0.40 -0.75 4.62 4.08 2ywhA1 TRP 119 HB2 0.07 0.08 0.07 -0.04 3.23 3.41 2ywhA1 TRP 119 HB3 0.02 -0.02 -0.03 -0.04 3.23 3.16 2ywhA1 TRP 119 HD1 0.15 -0.04 -0.13 -0.04 7.22 7.16 2ywhA1 TRP 119 HE1 0.09 -0.03 -0.06 -0.04 10.20 10.15 2ywhA1 TRP 119 HE3 -0.07 -0.04 0.03 -0.04 7.59 7.47 2ywhA1 TRP 119 HZ2 0.12 0.07 -0.02 -0.04 7.44 7.57 2ywhA1 TRP 119 HZ3 0.03 0.02 -0.03 -0.04 7.13 7.11 2ywhA1 TRP 119 HH2 0.15 0.04 -0.03 -0.04 7.19 7.31 2ywhA1 LYS 120 H 0.12 0.34 -0.35 -0.55 8.42 7.98 2ywhA1 LYS 120 HA 0.09 0.05 0.48 -0.75 4.32 4.18 2ywhA1 LYS 120 HB2 0.04 0.07 0.09 -0.04 1.87 2.03 2ywhA1 LYS 120 HB3 0.04 -0.00 -0.05 -0.04 1.79 1.73 2ywhA1 LYS 120 HG2 0.08 -0.02 -0.02 -0.04 1.46 1.45 2ywhA1 LYS 120 HG3 0.12 0.14 0.01 -0.04 1.46 1.68 2ywhA1 LYS 120 HD2 0.05 -0.05 -0.16 -0.04 1.69 1.48 2ywhA1 LYS 120 HD3 0.04 0.01 -0.08 -0.04 1.68 1.61 2ywhA1 LYS 120 HE2 0.06 0.00 -0.06 -0.04 2.99 2.95 2ywhA1 LYS 120 HE3 0.08 0.02 -0.11 -0.04 2.99 2.94 2ywhA1 ALA 121 H -0.08 0.51 -0.22 -0.55 8.40 8.07 2ywhA1 ALA 121 HA -0.05 0.06 0.29 -0.75 4.34 3.89 2ywhA1 ALA 121 HB3 -0.13 0.02 -0.02 -0.04 1.41 1.24 2ywhA1 VAL 122 H -0.34 0.58 -0.05 -0.55 8.24 7.88 2ywhA1 VAL 122 HA -0.19 0.07 0.36 -0.75 4.13 3.60 2ywhA1 VAL 122 HB 0.07 0.03 0.13 -0.04 2.12 2.30 2ywhA1 VAL 122 HG13 0.18 -0.01 -0.13 -0.04 0.97 0.97 2ywhA1 VAL 122 HG23 -1.21 0.06 -0.04 -0.04 0.95 -0.27 2ywhA1 GLU 123 H 0.05 0.50 -0.32 -0.55 8.60 8.28 2ywhA1 GLU 123 HA 0.05 -0.02 0.37 -0.75 4.29 3.93 2ywhA1 GLU 123 HB2 0.06 0.15 0.15 -0.04 2.09 2.40 2ywhA1 GLU 123 HB3 0.04 -0.06 0.00 -0.04 1.99 1.94 2ywhA1 GLU 123 HG2 0.06 -0.08 0.04 -0.04 2.34 2.32 2ywhA1 GLU 123 HG3 0.14 0.14 0.09 -0.04 2.34 2.66 2ywhA1 GLN 124 H -0.01 0.34 -0.51 -0.55 8.47 7.75 2ywhA1 GLN 124 HA 0.01 0.08 0.64 -0.75 4.36 4.34 2ywhA1 GLN 124 HB2 -0.01 0.02 -0.04 -0.04 2.15 2.08 2ywhA1 GLN 124 HB3 0.01 0.06 -0.02 -0.04 2.02 2.03 2ywhA1 GLN 124 HG2 0.01 0.10 -0.05 -0.04 2.40 2.42 2ywhA1 GLN 124 HG3 0.00 -0.11 -0.11 -0.04 2.39 2.14 2ywhA1 GLN 124 HE21 0.03 -0.02 -0.07 -0.04 6.97 6.87 2ywhA1 GLN 124 HE22 0.03 -0.09 -0.07 -0.04 7.69 7.52 2ywhA1 ASP 125 H -0.01 0.39 -0.53 -0.55 8.40 7.71 2ywhA1 ASP 125 HA -0.01 0.01 0.30 -0.75 4.63 4.18 2ywhA1 ASP 125 HB2 0.01 0.18 -0.02 -0.04 2.71 2.83 2ywhA1 ASP 125 HB3 0.01 -0.09 0.17 -0.04 2.70 2.75 2ywhA1 LEU 126 H -0.05 0.29 -0.20 -0.55 8.37 7.87 2ywhA1 LEU 126 HA -0.01 0.39 0.70 -0.75 4.35 4.68 2ywhA1 LEU 126 HB2 -0.05 -0.18 -0.24 -0.04 1.64 1.12 2ywhA1 LEU 126 HB3 -0.02 -0.09 -0.30 -0.04 1.64 1.19 2ywhA1 LEU 126 HG -0.02 0.01 -0.25 -0.04 1.64 1.34 2ywhA1 LEU 126 HD13 -0.03 -0.06 -0.24 -0.04 0.93 0.56 2ywhA1 LEU 126 HD23 0.00 0.05 -0.42 -0.04 0.89 0.49 2ywhA1 VAL 127 H -0.00 0.66 0.44 -0.55 8.24 8.79 2ywhA1 VAL 127 HA -0.02 0.03 0.56 -0.75 4.13 3.95 2ywhA1 VAL 127 HB -0.01 -0.00 0.20 -0.04 2.12 2.26 2ywhA1 VAL 127 HG13 -0.02 -0.02 -0.30 -0.04 0.97 0.59 2ywhA1 VAL 127 HG23 -0.00 0.07 0.12 -0.04 0.95 1.09 2ywhA1 ILE 128 H -0.02 0.18 0.15 -0.55 8.25 8.02 2ywhA1 ILE 128 HA -0.01 0.19 0.93 -0.75 4.18 4.54 2ywhA1 ILE 128 HB 0.04 -0.02 0.07 -0.04 1.89 1.94 2ywhA1 ILE 128 HG12 -0.08 -0.04 -0.28 -0.04 1.49 1.06 2ywhA1 ILE 128 HG13 -0.09 0.31 -0.27 -0.04 1.21 1.12 2ywhA1 ILE 128 HG23 0.09 -0.04 -0.24 -0.04 0.93 0.70 2ywhA1 ILE 128 HD13 -0.35 -0.03 -0.10 -0.04 0.88 0.36 2ywhA1 ILE 129 H -0.01 0.80 0.31 -0.55 8.25 8.81 2ywhA1 ILE 129 HA -0.02 0.24 0.84 -0.75 4.18 4.49 2ywhA1 ILE 129 HB -0.05 -0.08 0.12 -0.04 1.89 1.84 2ywhA1 ILE 129 HG12 -0.05 0.07 -0.21 -0.04 1.49 1.26 2ywhA1 ILE 129 HG13 -0.04 0.01 -0.36 -0.04 1.21 0.78 2ywhA1 ILE 129 HG23 -0.07 -0.00 -0.17 -0.04 0.93 0.65 2ywhA1 ILE 129 HD13 -0.10 -0.01 -0.28 -0.04 0.88 0.44 2ywhA1 PRO 130 HA -0.01 0.21 0.66 -0.51 4.44 4.79 2ywhA1 PRO 130 HB2 -0.03 -0.06 -0.08 -0.04 2.28 2.07 2ywhA1 PRO 130 HB3 -0.03 0.03 -0.02 -0.04 2.02 1.96 2ywhA1 PRO 130 HG2 -0.03 -0.04 -0.11 -0.04 2.03 1.81 2ywhA1 PRO 130 HG3 -0.03 0.02 -0.11 -0.04 2.03 1.87 2ywhA1 PRO 130 HD2 -0.02 0.18 0.12 -0.04 3.68 3.92 2ywhA1 PRO 130 HD3 -0.00 0.25 -0.05 -0.04 3.65 3.81 2ywhA1 VAL 131 H -0.01 0.63 0.17 -0.55 8.24 8.48 2ywhA1 VAL 131 HA -0.03 0.22 0.94 -0.75 4.13 4.50 2ywhA1 VAL 131 HB -0.04 0.09 -0.03 -0.04 2.12 2.10 2ywhA1 VAL 131 HG13 -0.04 0.04 -0.34 -0.04 0.97 0.59 2ywhA1 VAL 131 HG23 -0.01 -0.06 -0.23 -0.04 0.95 0.62 2ywhA1 ILE 132 H -0.02 0.46 0.07 -0.55 8.25 8.20 2ywhA1 ILE 132 HA -0.01 0.17 0.83 -0.75 4.18 4.42 2ywhA1 ILE 132 HB -0.02 -0.06 0.15 -0.04 1.89 1.92 2ywhA1 ILE 132 HG12 -0.02 0.01 -0.16 -0.04 1.49 1.28 2ywhA1 ILE 132 HG13 -0.02 0.03 -0.18 -0.04 1.21 0.99 2ywhA1 ILE 132 HG23 -0.02 -0.02 -0.07 -0.04 0.93 0.78 2ywhA1 ILE 132 HD13 -0.03 0.00 -0.09 -0.04 0.88 0.72 2ywhA1 ASN 133 H -0.01 0.75 0.39 -0.55 8.53 9.11 2ywhA1 ASN 133 HA -0.01 0.25 0.82 -0.75 4.76 5.06 2ywhA1 ASN 133 HB2 0.01 0.06 -0.05 -0.04 2.88 2.85 2ywhA1 ASN 133 HB3 -0.00 0.11 0.03 -0.04 2.79 2.88 2ywhA1 ASN 133 HD21 0.01 -0.17 0.09 -0.04 7.03 6.93 2ywhA1 ASN 133 HD22 0.02 0.68 0.20 -0.04 7.74 8.60 2ywhA1 LYS 134 H -0.01 0.03 0.32 -0.55 8.42 8.19 2ywhA1 LYS 134 HA -0.01 -0.05 0.48 -0.75 4.32 3.98 2ywhA1 LYS 134 HB2 -0.05 0.05 0.23 -0.04 1.87 2.07 2ywhA1 LYS 134 HB3 -0.03 0.01 0.27 -0.04 1.79 2.00 2ywhA1 LYS 134 HG2 -0.01 -0.03 0.05 -0.04 1.46 1.43 2ywhA1 LYS 134 HG3 -0.03 0.03 -0.25 -0.04 1.46 1.17 2ywhA1 LYS 134 HD2 -0.08 -0.08 -0.01 -0.04 1.69 1.48 2ywhA1 LYS 134 HD3 -0.03 0.01 0.03 -0.04 1.68 1.65 2ywhA1 LYS 134 HE2 0.00 -0.06 -0.03 -0.04 2.99 2.86 2ywhA1 LYS 134 HE3 -0.00 0.07 -0.12 -0.04 2.99 2.90 2ywhA1 ILE 135 H -0.02 0.44 0.02 -0.55 8.25 8.15 2ywhA1 ILE 135 HA -0.02 0.06 0.38 -0.75 4.18 3.85 2ywhA1 ILE 135 HB -0.02 0.04 0.06 -0.04 1.89 1.93 2ywhA1 ILE 135 HG12 -0.01 0.18 -0.11 -0.04 1.49 1.51 2ywhA1 ILE 135 HG13 -0.01 0.02 -0.31 -0.04 1.21 0.86 2ywhA1 ILE 135 HG23 -0.02 0.01 -0.01 -0.04 0.93 0.87 2ywhA1 ILE 135 HD13 -0.02 -0.02 -0.20 -0.04 0.88 0.60 2ywhA1 ASP 136 H -0.01 -0.14 -0.50 -0.55 8.40 7.20 2ywhA1 ASP 136 HA -0.01 0.18 0.46 -0.75 4.63 4.51 2ywhA1 ASP 136 HB2 -0.00 0.08 0.02 -0.04 2.71 2.77 2ywhA1 ASP 136 HB3 -0.00 -0.04 0.02 -0.04 2.70 2.63 2ywhA1 LEU 137 H -0.01 0.25 -0.23 -0.55 8.37 7.83 2ywhA1 LEU 137 HA -0.00 0.15 0.51 -0.75 4.35 4.25 2ywhA1 LEU 137 HB2 -0.01 0.18 0.19 -0.04 1.64 1.96 2ywhA1 LEU 137 HB3 -0.01 -0.13 0.04 -0.04 1.64 1.50 2ywhA1 LEU 137 HG -0.01 -0.05 0.09 -0.04 1.64 1.63 2ywhA1 LEU 137 HD13 0.00 0.02 0.04 -0.04 0.93 0.95 2ywhA1 LEU 137 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.78 2ywhA1 PRO 138 HA -0.00 0.14 0.43 -0.51 4.44 4.50 2ywhA1 PRO 138 HB2 0.00 0.01 0.03 -0.04 2.28 2.28 2ywhA1 PRO 138 HB3 -0.00 0.05 0.12 -0.04 2.02 2.14 2ywhA1 PRO 138 HG2 0.00 0.03 0.10 -0.04 2.03 2.12 2ywhA1 PRO 138 HG3 0.00 0.10 0.11 -0.04 2.03 2.20 2ywhA1 PRO 138 HD2 0.00 0.05 0.22 -0.04 3.68 3.91 2ywhA1 PRO 138 HD3 -0.00 0.15 0.28 -0.04 3.65 4.04 2ywhA1 SER 139 H -0.00 -0.01 -0.31 -0.55 8.46 7.59 2ywhA1 SER 139 HA -0.01 0.19 0.63 -0.75 4.49 4.55 2ywhA1 SER 139 HB2 -0.01 0.08 0.09 -0.04 3.95 4.08 2ywhA1 SER 139 HB3 0.00 0.00 0.04 -0.04 3.93 3.93 2ywhA1 ALA 140 H -0.01 0.30 -0.45 -0.55 8.40 7.69 2ywhA1 ALA 140 HA -0.03 -0.07 -0.11 -0.75 4.34 3.38 2ywhA1 ALA 140 HB3 -0.02 0.03 0.03 -0.04 1.41 1.41 2ywhA1 ASP 141 H -0.03 0.40 0.04 -0.55 8.40 8.26 2ywhA1 ASP 141 HA -0.02 0.15 0.74 -0.75 4.63 4.75 2ywhA1 ASP 141 HB2 -0.02 0.24 -0.08 -0.04 2.71 2.80 2ywhA1 ASP 141 HB3 -0.03 0.05 0.21 -0.04 2.70 2.89 2ywhA1 VAL 142 H -0.02 0.27 -0.00 -0.55 8.24 7.94 2ywhA1 VAL 142 HA -0.02 0.03 0.37 -0.75 4.13 3.75 2ywhA1 VAL 142 HB -0.02 0.03 0.07 -0.04 2.12 2.17 2ywhA1 VAL 142 HG13 -0.02 0.02 -0.14 -0.04 0.97 0.79 2ywhA1 VAL 142 HG23 -0.02 0.02 0.03 -0.04 0.95 0.93 2ywhA1 ASP 143 H -0.02 0.13 -0.17 -0.55 8.40 7.79 2ywhA1 ASP 143 HA -0.02 0.10 0.41 -0.75 4.63 4.37 2ywhA1 ASP 143 HB2 -0.02 -0.02 0.06 -0.04 2.71 2.69 2ywhA1 ASP 143 HB3 -0.02 0.06 -0.02 -0.04 2.70 2.68 2ywhA1 ARG 144 H -0.02 0.16 -0.24 -0.55 8.46 7.81 2ywhA1 ARG 144 HA -0.02 0.06 0.41 -0.75 4.34 4.04 2ywhA1 ARG 144 HB2 -0.02 -0.01 0.12 -0.04 1.90 1.95 2ywhA1 ARG 144 HB3 -0.02 0.18 0.21 -0.04 1.80 2.13 2ywhA1 ARG 144 HG2 -0.02 -0.05 -0.24 -0.04 1.67 1.32 2ywhA1 ARG 144 HG3 -0.01 -0.02 -0.00 -0.04 1.67 1.59 2ywhA1 ARG 144 HD2 -0.02 0.05 -0.03 -0.04 3.22 3.17 2ywhA1 ARG 144 HD3 -0.02 0.00 -0.10 -0.04 3.22 3.06 2ywhA1 VAL 145 H -0.02 0.46 0.02 -0.55 8.24 8.14 2ywhA1 VAL 145 HA -0.02 -0.04 0.36 -0.75 4.13 3.67 2ywhA1 VAL 145 HB -0.03 0.08 0.06 -0.04 2.12 2.20 2ywhA1 VAL 145 HG13 -0.02 -0.02 -0.16 -0.04 0.97 0.72 2ywhA1 VAL 145 HG23 -0.03 0.02 -0.01 -0.04 0.95 0.90 2ywhA1 LYS 146 H -0.02 0.65 -0.27 -0.55 8.42 8.23 2ywhA1 LYS 146 HA -0.03 -0.01 0.43 -0.75 4.32 3.95 2ywhA1 LYS 146 HB2 -0.02 0.12 0.19 -0.04 1.87 2.12 2ywhA1 LYS 146 HB3 -0.02 -0.05 0.02 -0.04 1.79 1.70 2ywhA1 LYS 146 HG2 -0.03 0.03 0.05 -0.04 1.46 1.47 2ywhA1 LYS 146 HG3 -0.02 0.07 0.03 -0.04 1.46 1.50 2ywhA1 LYS 146 HD2 -0.02 -0.07 -0.08 -0.04 1.69 1.48 2ywhA1 LYS 146 HD3 -0.02 -0.01 -0.05 -0.04 1.68 1.56 2ywhA1 LYS 146 HE2 -0.02 0.15 -0.05 -0.04 2.99 3.03 2ywhA1 LYS 146 HE3 -0.02 -0.11 -0.10 -0.04 2.99 2.72 2ywhA1 LYS 147 H -0.02 0.56 -0.08 -0.55 8.42 8.33 2ywhA1 LYS 147 HA -0.02 -0.01 0.48 -0.75 4.32 4.02 2ywhA1 LYS 147 HB2 -0.02 0.17 0.28 -0.04 1.87 2.26 2ywhA1 LYS 147 HB3 -0.01 -0.06 0.10 -0.04 1.79 1.78 2ywhA1 LYS 147 HG2 -0.01 -0.06 0.08 -0.04 1.46 1.43 2ywhA1 LYS 147 HG3 -0.02 0.34 0.17 -0.04 1.46 1.91 2ywhA1 LYS 147 HD2 -0.01 -0.06 -0.00 -0.04 1.69 1.57 2ywhA1 LYS 147 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 2ywhA1 LYS 147 HE2 -0.01 0.00 0.00 -0.04 2.99 2.94 2ywhA1 LYS 147 HE3 -0.01 -0.04 -0.06 -0.04 2.99 2.84 2ywhA1 GLN 148 H -0.03 0.44 -0.13 -0.55 8.47 8.20 2ywhA1 GLN 148 HA -0.03 0.13 0.51 -0.75 4.36 4.22 2ywhA1 GLN 148 HB2 -0.04 0.08 0.18 -0.04 2.15 2.33 2ywhA1 GLN 148 HB3 -0.04 -0.07 0.04 -0.04 2.02 1.91 2ywhA1 GLN 148 HG2 -0.01 0.12 0.00 -0.04 2.40 2.48 2ywhA1 GLN 148 HG3 -0.02 0.12 -0.09 -0.04 2.39 2.36 2ywhA1 GLN 148 HE21 0.01 0.09 -0.02 -0.04 6.97 7.01 2ywhA1 GLN 148 HE22 0.01 0.02 -0.11 -0.04 7.69 7.57 2ywhA1 ILE 149 H -0.06 0.71 0.01 -0.55 8.25 8.36 2ywhA1 ILE 149 HA -0.15 -0.06 0.34 -0.75 4.18 3.55 2ywhA1 ILE 149 HB -0.06 0.16 0.17 -0.04 1.89 2.11 2ywhA1 ILE 149 HG12 -0.09 -0.07 -0.03 -0.04 1.49 1.25 2ywhA1 ILE 149 HG13 -0.06 0.28 0.06 -0.04 1.21 1.45 2ywhA1 ILE 149 HG23 -0.09 0.01 -0.26 -0.04 0.93 0.55 2ywhA1 ILE 149 HD13 -0.04 -0.03 -0.14 -0.04 0.88 0.63 2ywhA1 GLU 150 H -0.05 0.53 -0.11 -0.55 8.60 8.42 2ywhA1 GLU 150 HA -0.05 0.20 0.55 -0.75 4.29 4.23 2ywhA1 GLU 150 HB2 -0.03 -0.03 0.20 -0.04 2.09 2.19 2ywhA1 GLU 150 HB3 -0.03 0.02 0.17 -0.04 1.99 2.11 2ywhA1 GLU 150 HG2 -0.01 0.01 -0.18 -0.04 2.34 2.11 2ywhA1 GLU 150 HG3 -0.02 0.04 0.03 -0.04 2.34 2.36 2ywhA1 GLU 151 H -0.04 0.51 -0.04 -0.55 8.60 8.49 2ywhA1 GLU 151 HA -0.01 0.09 0.62 -0.75 4.29 4.24 2ywhA1 GLU 151 HB2 -0.02 0.05 0.21 -0.04 2.09 2.29 2ywhA1 GLU 151 HB3 -0.00 -0.05 0.05 -0.04 1.99 1.95 2ywhA1 GLU 151 HG2 -0.01 -0.06 0.01 -0.04 2.34 2.24 2ywhA1 GLU 151 HG3 -0.02 0.26 0.19 -0.04 2.34 2.74 2ywhA1 VAL 152 H -0.07 0.76 0.16 -0.55 8.24 8.54 2ywhA1 VAL 152 HA -0.04 0.13 0.68 -0.75 4.13 4.14 2ywhA1 VAL 152 HB -0.11 0.00 0.07 -0.04 2.12 2.03 2ywhA1 VAL 152 HG13 -0.09 -0.03 -0.13 -0.04 0.97 0.68 2ywhA1 VAL 152 HG23 -0.03 -0.02 0.07 -0.04 0.95 0.93 2ywhA1 LEU 153 H -0.20 0.29 0.08 -0.55 8.37 7.99 2ywhA1 LEU 153 HA -0.61 0.11 0.64 -0.75 4.35 3.73 2ywhA1 LEU 153 HB2 -0.38 0.16 0.14 -0.04 1.64 1.52 2ywhA1 LEU 153 HB3 -1.17 -0.01 0.03 -0.04 1.64 0.44 2ywhA1 LEU 153 HG -0.35 -0.04 -0.04 -0.04 1.64 1.17 2ywhA1 LEU 153 HD13 -0.44 -0.03 -0.07 -0.04 0.93 0.35 2ywhA1 LEU 153 HD23 -0.87 -0.01 -0.19 -0.04 0.89 -0.22 2ywhA1 GLY 154 H -0.10 0.18 -0.25 -0.55 8.43 7.71 2ywhA1 GLY 154 HA2 -0.01 0.23 0.33 -0.51 4.01 4.05 2ywhA1 GLY 154 HA3 0.03 0.04 0.48 -0.51 4.01 4.04 2ywhA1 LEU 155 H -0.09 0.28 -0.11 -0.55 8.37 7.91 2ywhA1 LEU 155 HA -0.00 0.22 0.79 -0.75 4.35 4.61 2ywhA1 LEU 155 HB2 -0.08 -0.09 -0.18 -0.04 1.64 1.24 2ywhA1 LEU 155 HB3 -0.02 -0.01 -0.08 -0.04 1.64 1.48 2ywhA1 LEU 155 HG -0.09 0.04 -0.29 -0.04 1.64 1.26 2ywhA1 LEU 155 HD13 0.03 -0.01 -0.11 -0.04 0.93 0.80 2ywhA1 LEU 155 HD23 0.08 0.05 -0.08 -0.04 0.89 0.90 2ywhA1 ASP 156 H -0.01 0.20 0.10 -0.55 8.40 8.14 2ywhA1 ASP 156 HA -0.01 0.17 0.52 -0.75 4.63 4.55 2ywhA1 ASP 156 HB2 -0.01 0.12 0.14 -0.04 2.71 2.92 2ywhA1 ASP 156 HB3 -0.01 -0.03 0.23 -0.04 2.70 2.85 2ywhA1 PRO 157 HA -0.03 0.03 0.32 -0.51 4.44 4.25 2ywhA1 PRO 157 HB2 -0.02 0.01 -0.00 -0.04 2.28 2.23 2ywhA1 PRO 157 HB3 -0.02 -0.05 0.10 -0.04 2.02 2.01 2ywhA1 PRO 157 HG2 -0.02 0.01 0.07 -0.04 2.03 2.05 2ywhA1 PRO 157 HG3 -0.03 0.12 0.16 -0.04 2.03 2.24 2ywhA1 PRO 157 HD2 -0.02 0.03 0.21 -0.04 3.68 3.86 2ywhA1 PRO 157 HD3 -0.02 0.43 0.42 -0.04 3.65 4.44 2ywhA1 GLU 158 H -0.02 0.02 -0.64 -0.55 8.60 7.42 2ywhA1 GLU 158 HA -0.02 0.06 0.40 -0.75 4.29 3.98 2ywhA1 GLU 158 HB2 -0.01 0.00 -0.01 -0.04 2.09 2.03 2ywhA1 GLU 158 HB3 -0.01 0.04 0.01 -0.04 1.99 1.98 2ywhA1 GLU 158 HG2 -0.01 -0.04 -0.00 -0.04 2.34 2.24 2ywhA1 GLU 158 HG3 -0.01 0.02 -0.00 -0.04 2.34 2.31 2ywhA1 GLU 159 H -0.02 0.59 -0.08 -0.55 8.60 8.54 2ywhA1 GLU 159 HA -0.02 0.04 0.42 -0.75 4.29 3.97 2ywhA1 GLU 159 HB2 -0.02 0.01 0.05 -0.04 2.09 2.09 2ywhA1 GLU 159 HB3 -0.02 0.02 0.10 -0.04 1.99 2.05 2ywhA1 GLU 159 HG2 -0.01 -0.12 0.14 -0.04 2.34 2.31 2ywhA1 GLU 159 HG3 -0.01 -0.06 0.12 -0.04 2.34 2.35 2ywhA1 ALA 160 H -0.03 0.16 -0.48 -0.55 8.40 7.51 2ywhA1 ALA 160 HA -0.03 0.19 0.34 -0.75 4.34 4.09 2ywhA1 ALA 160 HB3 -0.03 -0.02 -0.02 -0.04 1.41 1.30 2ywhA1 ILE 161 H -0.03 0.58 0.35 -0.55 8.25 8.60 2ywhA1 ILE 161 HA -0.04 0.17 0.89 -0.75 4.18 4.45 2ywhA1 ILE 161 HB -0.05 -0.09 0.14 -0.04 1.89 1.85 2ywhA1 ILE 161 HG12 -0.05 0.02 -0.05 -0.04 1.49 1.37 2ywhA1 ILE 161 HG13 -0.05 0.22 -0.01 -0.04 1.21 1.33 2ywhA1 ILE 161 HG23 -0.06 -0.01 -0.20 -0.04 0.93 0.62 2ywhA1 ILE 161 HD13 -0.09 -0.04 -0.13 -0.04 0.88 0.58 2ywhA1 LEU 162 H -0.03 0.21 0.13 -0.55 8.37 8.13 2ywhA1 LEU 162 HA -0.02 0.05 0.61 -0.75 4.35 4.23 2ywhA1 LEU 162 HB2 -0.02 -0.01 0.05 -0.04 1.64 1.61 2ywhA1 LEU 162 HB3 -0.02 -0.05 0.07 -0.04 1.64 1.60 2ywhA1 LEU 162 HG -0.02 0.11 0.07 -0.04 1.64 1.75 2ywhA1 LEU 162 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.86 2ywhA1 LEU 162 HD23 -0.02 -0.02 -0.13 -0.04 0.89 0.68 2ywhA1 ALA 163 H -0.02 0.55 0.38 -0.55 8.40 8.76 2ywhA1 ALA 163 HA -0.02 0.11 0.41 -0.75 4.34 4.08 2ywhA1 ALA 163 HB3 -0.04 0.04 -0.18 -0.04 1.41 1.19 2ywhA1 SER 164 H -0.02 0.81 0.12 -0.55 8.46 8.82 2ywhA1 SER 164 HA -0.01 -0.13 0.85 -0.75 4.49 4.45 2ywhA1 SER 164 HB2 -0.01 0.09 -0.11 -0.04 3.95 3.89 2ywhA1 SER 164 HB3 -0.00 0.05 0.15 -0.04 3.93 4.09 2ywhA1 ALA 165 H -0.00 0.16 0.11 -0.55 8.40 8.13 2ywhA1 ALA 165 HA -0.00 0.16 0.46 -0.75 4.34 4.21 2ywhA1 ALA 165 HB3 0.01 0.05 -0.07 -0.04 1.41 1.35 2ywhA1 LYS 166 H 0.00 -0.06 -0.24 -0.55 8.42 7.57 2ywhA1 LYS 166 HA 0.01 0.18 0.51 -0.75 4.32 4.27 2ywhA1 LYS 166 HB2 0.01 -0.01 0.07 -0.04 1.87 1.90 2ywhA1 LYS 166 HB3 0.00 -0.11 0.05 -0.04 1.79 1.70 2ywhA1 LYS 166 HG2 0.01 0.07 -0.14 -0.04 1.46 1.36 2ywhA1 LYS 166 HG3 0.01 0.04 0.06 -0.04 1.46 1.53 2ywhA1 LYS 166 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.64 2ywhA1 LYS 166 HD3 0.00 -0.06 -0.05 -0.04 1.68 1.53 2ywhA1 LYS 166 HE2 0.01 0.03 -0.05 -0.04 2.99 2.94 2ywhA1 LYS 166 HE3 0.01 0.03 -0.01 -0.04 2.99 2.97 2ywhA1 GLU 167 H 0.01 0.08 -0.44 -0.55 8.60 7.70 2ywhA1 GLU 167 HA 0.01 0.29 0.81 -0.75 4.29 4.65 2ywhA1 GLU 167 HB2 0.01 -0.12 0.06 -0.04 2.09 2.00 2ywhA1 GLU 167 HB3 0.01 0.07 0.18 -0.04 1.99 2.21 2ywhA1 GLU 167 HG2 0.01 0.09 -0.03 -0.04 2.34 2.37 2ywhA1 GLU 167 HG3 0.01 -0.00 -0.54 -0.04 2.34 1.77 2ywhA1 GLY 168 H 0.02 0.21 -0.22 -0.55 8.43 7.90 2ywhA1 GLY 168 HA2 0.02 -0.00 0.30 -0.51 4.01 3.82 2ywhA1 GLY 168 HA3 0.05 0.09 0.30 -0.51 4.01 3.94 2ywhA1 ILE 169 H 0.00 0.13 -0.60 -0.55 8.25 7.24 2ywhA1 ILE 169 HA 0.00 0.14 0.70 -0.75 4.18 4.26 2ywhA1 ILE 169 HB -0.01 -0.23 0.10 -0.04 1.89 1.72 2ywhA1 ILE 169 HG12 0.01 0.07 0.03 -0.04 1.49 1.55 2ywhA1 ILE 169 HG13 0.01 0.23 0.04 -0.04 1.21 1.45 2ywhA1 ILE 169 HG23 -0.01 0.03 -0.12 -0.04 0.93 0.79 2ywhA1 ILE 169 HD13 0.00 -0.02 -0.02 -0.04 0.88 0.80 2ywhA1 GLY 170 H -0.03 0.21 0.21 -0.55 8.43 8.28 2ywhA1 GLY 170 HA2 -0.06 0.04 0.34 -0.51 4.01 3.82 2ywhA1 GLY 170 HA3 -0.05 0.27 0.61 -0.51 4.01 4.33 2ywhA1 ILE 171 H -0.09 0.30 -0.30 -0.55 8.25 7.60 2ywhA1 ILE 171 HA -0.18 0.10 0.28 -0.75 4.18 3.62 2ywhA1 ILE 171 HB -0.37 0.01 0.09 -0.04 1.89 1.58 2ywhA1 ILE 171 HG12 -0.03 0.18 -0.17 -0.04 1.49 1.42 2ywhA1 ILE 171 HG13 0.01 0.07 -0.02 -0.04 1.21 1.23 2ywhA1 ILE 171 HG23 -0.30 0.04 -0.23 -0.04 0.93 0.41 2ywhA1 ILE 171 HD13 -0.05 -0.02 -0.21 -0.04 0.88 0.56 2ywhA1 GLU 172 H -0.40 0.16 -0.02 -0.55 8.60 7.80 2ywhA1 GLU 172 HA -0.55 0.13 0.35 -0.75 4.29 3.46 2ywhA1 GLU 172 HB2 -0.14 0.09 0.09 -0.04 2.09 2.08 2ywhA1 GLU 172 HB3 -0.07 -0.07 0.05 -0.04 1.99 1.86 2ywhA1 GLU 172 HG2 0.03 -0.01 -0.26 -0.04 2.34 2.05 2ywhA1 GLU 172 HG3 0.16 0.05 -0.00 -0.04 2.34 2.50 2ywhA1 GLU 173 H -0.14 -0.02 -0.54 -0.55 8.60 7.36 2ywhA1 GLU 173 HA -0.07 0.07 0.36 -0.75 4.29 3.89 2ywhA1 GLU 173 HB2 -0.06 -0.12 0.06 -0.04 2.09 1.92 2ywhA1 GLU 173 HB3 -0.09 0.21 0.03 -0.04 1.99 2.10 2ywhA1 GLU 173 HG2 -0.06 0.06 -0.03 -0.04 2.34 2.27 2ywhA1 GLU 173 HG3 -0.04 -0.01 0.05 -0.04 2.34 2.30 2ywhA1 ILE 174 H -0.19 0.38 -0.37 -0.55 8.25 7.52 2ywhA1 ILE 174 HA -0.16 0.07 0.41 -0.75 4.18 3.75 2ywhA1 ILE 174 HB -0.23 0.15 0.16 -0.04 1.89 1.93 2ywhA1 ILE 174 HG12 -0.14 0.48 0.10 -0.04 1.49 1.90 2ywhA1 ILE 174 HG13 -0.11 -0.14 -0.10 -0.04 1.21 0.83 2ywhA1 ILE 174 HG23 -0.21 -0.02 -0.18 -0.04 0.93 0.49 2ywhA1 ILE 174 HD13 -0.09 -0.02 -0.14 -0.04 0.88 0.59 2ywhA1 LEU 175 H -0.36 0.45 -0.01 -0.55 8.37 7.90 2ywhA1 LEU 175 HA -0.46 0.04 0.29 -0.75 4.35 3.47 2ywhA1 LEU 175 HB2 -0.73 0.05 0.07 -0.04 1.64 0.98 2ywhA1 LEU 175 HB3 -1.52 0.02 -0.05 -0.04 1.64 0.05 2ywhA1 LEU 175 HG -0.44 -0.01 -0.03 -0.04 1.64 1.12 2ywhA1 LEU 175 HD13 -0.51 -0.01 -0.12 -0.04 0.93 0.25 2ywhA1 LEU 175 HD23 -0.39 0.01 -0.09 -0.04 0.89 0.39 2ywhA1 GLU 176 H -0.18 0.38 -0.48 -0.55 8.60 7.77 2ywhA1 GLU 176 HA 0.01 0.03 0.49 -0.75 4.29 4.05 2ywhA1 GLU 176 HB2 -0.06 0.11 0.11 -0.04 2.09 2.21 2ywhA1 GLU 176 HB3 -0.02 -0.03 -0.02 -0.04 1.99 1.89 2ywhA1 GLU 176 HG2 0.07 0.17 0.01 -0.04 2.34 2.55 2ywhA1 GLU 176 HG3 0.04 -0.05 -0.04 -0.04 2.34 2.24 2ywhA1 ALA 177 H -0.13 0.44 -0.11 -0.55 8.40 8.05 2ywhA1 ALA 177 HA -0.08 0.01 0.40 -0.75 4.34 3.91 2ywhA1 ALA 177 HB3 -0.11 0.04 0.11 -0.04 1.41 1.42 2ywhA1 ILE 178 H -0.23 0.48 -0.30 -0.55 8.25 7.65 2ywhA1 ILE 178 HA -0.19 -0.00 0.28 -0.75 4.18 3.52 2ywhA1 ILE 178 HB -0.37 0.08 0.01 -0.04 1.89 1.56 2ywhA1 ILE 178 HG12 -0.48 -0.02 -0.14 -0.04 1.49 0.81 2ywhA1 ILE 178 HG13 -0.37 0.08 -0.10 -0.04 1.21 0.78 2ywhA1 ILE 178 HG23 -0.35 0.01 -0.30 -0.04 0.93 0.25 2ywhA1 ILE 178 HD13 -1.13 -0.04 -0.21 -0.04 0.88 -0.54 2ywhA1 VAL 179 H -0.20 0.31 -0.22 -0.55 8.24 7.58 2ywhA1 VAL 179 HA -0.31 0.13 0.40 -0.75 4.13 3.60 2ywhA1 VAL 179 HB -0.17 -0.04 0.18 -0.04 2.12 2.05 2ywhA1 VAL 179 HG13 -0.74 -0.02 -0.17 -0.04 0.97 -0.00 2ywhA1 VAL 179 HG23 -0.27 0.01 -0.03 -0.04 0.95 0.62 2ywhA1 ASN 180 H -0.12 0.65 -0.07 -0.55 8.53 8.45 2ywhA1 ASN 180 HA -0.07 0.09 0.48 -0.75 4.76 4.50 2ywhA1 ASN 180 HB2 -0.06 0.02 0.05 -0.04 2.88 2.85 2ywhA1 ASN 180 HB3 -0.04 -0.07 0.01 -0.04 2.79 2.65 2ywhA1 ASN 180 HD21 -0.01 -0.17 -0.01 -0.04 7.03 6.79 2ywhA1 ASN 180 HD22 -0.04 -0.01 -0.15 -0.04 7.74 7.51 2ywhA1 ARG 181 H -0.09 0.72 -0.06 -0.55 8.46 8.48 2ywhA1 ARG 181 HA -0.04 0.11 0.83 -0.75 4.34 4.48 2ywhA1 ARG 181 HB2 -0.06 0.04 0.00 -0.04 1.90 1.83 2ywhA1 ARG 181 HB3 -0.04 -0.09 -0.03 -0.04 1.80 1.60 2ywhA1 ARG 181 HG2 -0.04 -0.05 -0.10 -0.04 1.67 1.44 2ywhA1 ARG 181 HG3 -0.06 0.03 0.13 -0.04 1.67 1.73 2ywhA1 ARG 181 HD2 -0.05 -0.02 -0.06 -0.04 3.22 3.06 2ywhA1 ARG 181 HD3 -0.03 -0.04 -0.01 -0.04 3.22 3.10 2ywhA1 ILE 182 H -0.07 0.24 -0.02 -0.55 8.25 7.84 2ywhA1 ILE 182 HA -0.02 0.06 0.58 -0.75 4.18 4.05 2ywhA1 ILE 182 HB -0.05 0.23 0.12 -0.04 1.89 2.15 2ywhA1 ILE 182 HG12 -0.02 0.01 -0.07 -0.04 1.49 1.37 2ywhA1 ILE 182 HG13 -0.07 -0.08 -0.06 -0.04 1.21 0.96 2ywhA1 ILE 182 HG23 0.02 0.05 -0.22 -0.04 0.93 0.75 2ywhA1 ILE 182 HD13 -0.04 -0.04 -0.16 -0.04 0.88 0.60 2ywhA1 PRO 183 HA 0.01 0.09 0.46 -0.51 4.44 4.49 2ywhA1 PRO 183 HB2 0.03 0.09 0.06 -0.04 2.28 2.42 2ywhA1 PRO 183 HB3 0.02 -0.06 0.13 -0.04 2.02 2.07 2ywhA1 PRO 183 HG2 0.03 0.02 0.10 -0.04 2.03 2.14 2ywhA1 PRO 183 HG3 0.02 0.01 0.14 -0.04 2.03 2.15 2ywhA1 PRO 183 HD2 0.01 0.03 0.22 -0.04 3.68 3.90 2ywhA1 PRO 183 HD3 0.00 0.16 0.30 -0.04 3.65 4.08 2ywhA1 PRO 184 HA 0.06 0.33 0.70 -0.51 4.44 5.02 2ywhA1 PRO 184 HB2 0.07 0.06 0.02 -0.04 2.28 2.38 2ywhA1 PRO 184 HB3 0.09 0.14 0.20 -0.04 2.02 2.40 2ywhA1 PRO 184 HG2 0.05 -0.04 0.05 -0.04 2.03 2.04 2ywhA1 PRO 184 HG3 0.06 -0.08 0.15 -0.04 2.03 2.12 2ywhA1 PRO 184 HD2 0.04 -0.03 0.25 -0.04 3.68 3.89 2ywhA1 PRO 184 HD3 0.04 0.20 0.22 -0.04 3.65 4.07 2ywhA1 PRO 185 HA 0.08 0.06 0.44 -0.51 4.44 4.51 2ywhA1 PRO 185 HB2 0.06 -0.05 0.03 -0.04 2.28 2.28 2ywhA1 PRO 185 HB3 0.05 0.09 0.16 -0.04 2.02 2.27 2ywhA1 PRO 185 HG2 0.06 -0.11 0.14 -0.04 2.03 2.08 2ywhA1 PRO 185 HG3 0.07 0.10 0.15 -0.04 2.03 2.31 2ywhA1 PRO 185 HD2 0.07 0.34 0.34 -0.04 3.68 4.39 2ywhA1 PRO 185 HD3 0.07 0.06 0.10 -0.04 3.65 3.84 2ywhA1 LYS 186 H 0.11 0.21 0.14 -0.55 8.42 8.32 2ywhA1 LYS 186 HA 0.06 0.10 0.93 -0.75 4.32 4.66 2ywhA1 LYS 186 HB2 0.07 0.01 0.20 -0.04 1.87 2.11 2ywhA1 LYS 186 HB3 0.05 -0.09 0.06 -0.04 1.79 1.77 2ywhA1 LYS 186 HG2 0.04 -0.08 -0.04 -0.04 1.46 1.35 2ywhA1 LYS 186 HG3 0.06 0.27 -0.40 -0.04 1.46 1.35 2ywhA1 LYS 186 HD2 0.05 0.03 0.03 -0.04 1.69 1.76 2ywhA1 LYS 186 HD3 0.04 -0.10 0.02 -0.04 1.68 1.59 2ywhA1 LYS 186 HE2 0.03 -0.10 0.00 -0.04 2.99 2.89 2ywhA1 LYS 186 HE3 0.04 0.24 -0.01 -0.04 2.99 3.22 2ywhA1 GLY 187 H 0.07 0.34 0.16 -0.55 8.43 8.45 2ywhA1 GLY 187 HA2 0.09 0.03 0.53 -0.51 4.01 4.15 2ywhA1 GLY 187 HA3 0.11 0.40 0.35 -0.51 4.01 4.36 2ywhA1 ASP 188 H 0.06 0.19 0.18 -0.55 8.40 8.29 2ywhA1 ASP 188 HA 0.04 0.28 1.02 -0.75 4.63 5.22 2ywhA1 ASP 188 HB2 0.04 0.09 0.03 -0.04 2.71 2.83 2ywhA1 ASP 188 HB3 0.04 -0.02 0.24 -0.04 2.70 2.92 2ywhA1 PRO 189 HA 0.04 0.11 0.50 -0.51 4.44 4.58 2ywhA1 PRO 189 HB2 0.04 0.03 0.00 -0.04 2.28 2.31 2ywhA1 PRO 189 HB3 0.04 0.05 0.10 -0.04 2.02 2.17 2ywhA1 PRO 189 HG2 0.03 -0.01 0.03 -0.04 2.03 2.04 2ywhA1 PRO 189 HG3 0.03 0.09 0.07 -0.04 2.03 2.18 2ywhA1 PRO 189 HD2 0.04 0.07 0.31 -0.04 3.68 4.05 2ywhA1 PRO 189 HD3 0.04 0.30 0.16 -0.04 3.65 4.11 2ywhA1 GLN 190 H 0.04 0.02 -0.37 -0.55 8.47 7.61 2ywhA1 GLN 190 HA 0.04 0.16 0.68 -0.75 4.36 4.49 2ywhA1 GLN 190 HB2 0.03 -0.03 0.00 -0.04 2.15 2.11 2ywhA1 GLN 190 HB3 0.03 0.01 0.05 -0.04 2.02 2.07 2ywhA1 GLN 190 HG2 0.03 -0.03 -0.02 -0.04 2.40 2.33 2ywhA1 GLN 190 HG3 0.02 -0.00 -0.00 -0.04 2.39 2.37 2ywhA1 GLN 190 HE21 0.02 0.02 -0.10 -0.04 6.97 6.87 2ywhA1 GLN 190 HE22 0.03 -0.03 -0.14 -0.04 7.69 7.51 2ywhA1 LYS 191 H 0.04 0.12 -0.17 -0.55 8.42 7.86 2ywhA1 LYS 191 HA 0.04 0.09 0.51 -0.75 4.32 4.20 2ywhA1 LYS 191 HB2 0.05 0.07 0.20 -0.04 1.87 2.15 2ywhA1 LYS 191 HB3 0.04 0.12 0.12 -0.04 1.79 2.02 2ywhA1 LYS 191 HG2 0.03 0.03 0.06 -0.04 1.46 1.54 2ywhA1 LYS 191 HG3 0.03 -0.11 0.04 -0.04 1.46 1.38 2ywhA1 LYS 191 HD2 0.04 -0.05 0.08 -0.04 1.69 1.71 2ywhA1 LYS 191 HD3 0.03 0.05 0.06 -0.04 1.68 1.78 2ywhA1 LYS 191 HE2 0.02 -0.03 0.02 -0.04 2.99 2.96 2ywhA1 LYS 191 HE3 0.02 0.02 0.02 -0.04 2.99 3.02 2ywhA1 PRO 192 HA 0.11 0.03 0.46 -0.51 4.44 4.52 2ywhA1 PRO 192 HB2 0.04 -0.10 -0.00 -0.04 2.28 2.18 2ywhA1 PRO 192 HB3 0.06 0.25 -0.18 -0.04 2.02 2.11 2ywhA1 PRO 192 HG2 0.03 0.03 0.01 -0.04 2.03 2.06 2ywhA1 PRO 192 HG3 0.05 0.06 0.01 -0.04 2.03 2.10 2ywhA1 PRO 192 HD2 0.04 0.04 0.19 -0.04 3.68 3.91 2ywhA1 PRO 192 HD3 0.04 0.10 0.20 -0.04 3.65 3.95 2ywhA1 LEU 193 H 0.08 0.05 0.20 -0.55 8.37 8.15 2ywhA1 LEU 193 HA -0.03 0.27 0.23 -0.75 4.35 4.06 2ywhA1 LEU 193 HB2 -0.65 -0.01 0.16 -0.04 1.64 1.10 2ywhA1 LEU 193 HB3 -0.32 -0.20 0.00 -0.04 1.64 1.09 2ywhA1 LEU 193 HG -0.25 0.19 -0.16 -0.04 1.64 1.37 2ywhA1 LEU 193 HD13 -0.40 -0.03 -0.30 -0.04 0.93 0.16 2ywhA1 LEU 193 HD23 -0.07 0.09 -0.14 -0.04 0.89 0.72 2ywhA1 LYS 194 H 0.01 0.43 0.10 -0.55 8.42 8.41 2ywhA1 LYS 194 HA 0.03 0.09 0.59 -0.75 4.32 4.28 2ywhA1 LYS 194 HB2 0.05 0.15 -0.14 -0.04 1.87 1.89 2ywhA1 LYS 194 HB3 0.12 -0.22 0.24 -0.04 1.79 1.89 2ywhA1 LYS 194 HG2 0.15 -0.03 -0.06 -0.04 1.46 1.48 2ywhA1 LYS 194 HG3 0.06 -0.00 0.04 -0.04 1.46 1.51 2ywhA1 LYS 194 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 2ywhA1 LYS 194 HD3 0.02 -0.05 0.01 -0.04 1.68 1.62 2ywhA1 LYS 194 HE2 -0.09 -0.03 -0.11 -0.04 2.99 2.72 2ywhA1 LYS 194 HE3 -0.01 0.05 -0.19 -0.04 2.99 2.80 2ywhA1 ALA 195 H 0.03 0.62 0.28 -0.55 8.40 8.77 2ywhA1 ALA 195 HA 0.04 0.30 1.18 -0.75 4.34 5.11 2ywhA1 ALA 195 HB3 -0.02 -0.03 -0.09 -0.04 1.41 1.24 2ywhA1 LEU 196 H 0.08 0.61 0.34 -0.55 8.37 8.84 2ywhA1 LEU 196 HA 0.15 0.17 0.77 -0.75 4.35 4.68 2ywhA1 LEU 196 HB2 0.42 0.01 0.02 -0.04 1.64 2.05 2ywhA1 LEU 196 HB3 0.22 0.00 0.15 -0.04 1.64 1.97 2ywhA1 LEU 196 HG 0.24 -0.10 -0.64 -0.04 1.64 1.11 2ywhA1 LEU 196 HD13 0.17 0.00 -0.09 -0.04 0.93 0.97 2ywhA1 LEU 196 HD23 0.23 0.03 -0.16 -0.04 0.89 0.95 2ywhA1 ILE 197 H 0.09 0.70 0.24 -0.55 8.25 8.72 2ywhA1 ILE 197 HA -0.05 0.19 0.76 -0.75 4.18 4.32 2ywhA1 ILE 197 HB 0.05 -0.04 0.13 -0.04 1.89 1.99 2ywhA1 ILE 197 HG12 -0.06 -0.03 -0.19 -0.04 1.49 1.18 2ywhA1 ILE 197 HG13 -0.01 0.04 -0.19 -0.04 1.21 1.01 2ywhA1 ILE 197 HG23 -0.04 0.02 -0.21 -0.04 0.93 0.66 2ywhA1 ILE 197 HD13 -0.04 -0.00 -0.23 -0.04 0.88 0.57 2ywhA1 PHE 198 H -0.42 0.52 0.33 -0.55 8.34 8.22 2ywhA1 PHE 198 HA 0.01 0.11 0.94 -0.75 4.62 4.92 2ywhA1 PHE 198 HB2 -0.02 -0.06 -0.14 -0.04 3.15 2.89 2ywhA1 PHE 198 HB3 0.00 0.13 -0.22 -0.04 3.06 2.94 2ywhA1 PHE 198 HD2 -0.03 0.02 -0.18 -0.04 7.28 7.04 2ywhA1 PHE 198 HE2 -0.10 -0.02 -0.31 -0.04 7.38 6.92 2ywhA1 PHE 198 HZ -0.05 -0.05 -0.07 -0.04 7.32 7.11 2ywhA1 ASP 199 H -0.37 0.39 0.32 -0.55 8.40 8.19 2ywhA1 ASP 199 HA 0.03 0.08 0.55 -0.75 4.63 4.53 2ywhA1 ASP 199 HB2 0.08 0.13 -0.25 -0.04 2.71 2.62 2ywhA1 ASP 199 HB3 -0.01 -0.04 -0.02 -0.04 2.70 2.59 2ywhA1 SER 200 H 0.16 0.30 0.27 -0.55 8.46 8.65 2ywhA1 SER 200 HA -0.02 0.15 0.60 -0.75 4.49 4.46 2ywhA1 SER 200 HB2 -0.10 0.08 0.17 -0.04 3.95 4.06 2ywhA1 SER 200 HB3 -0.05 0.17 -0.05 -0.04 3.93 3.96 2ywhA1 TYR 201 H -0.18 0.59 0.40 -0.55 8.29 8.55 2ywhA1 TYR 201 HA -0.00 0.09 0.52 -0.75 4.56 4.42 2ywhA1 TYR 201 HB2 0.01 -0.00 0.17 -0.04 3.06 3.20 2ywhA1 TYR 201 HB3 0.08 0.08 -0.22 -0.04 2.98 2.88 2ywhA1 TYR 201 HD2 -0.10 0.05 -0.21 -0.04 7.15 6.84 2ywhA1 TYR 201 HE2 -0.31 0.01 -0.18 -0.04 6.85 6.33 2ywhA1 TYR 202 H 0.16 0.20 0.17 -0.55 8.29 8.27 2ywhA1 TYR 202 HA -0.34 0.13 0.95 -0.75 4.56 4.54 2ywhA1 TYR 202 HB2 -0.11 0.13 0.03 -0.04 3.06 3.06 2ywhA1 TYR 202 HB3 -0.07 -0.01 0.02 -0.04 2.98 2.88 2ywhA1 TYR 202 HD2 -0.12 -0.09 -0.20 -0.04 7.15 6.71 2ywhA1 TYR 202 HE2 -0.12 0.09 -0.07 -0.04 6.85 6.71 2ywhA1 ASP 203 H -0.92 0.81 0.11 -0.55 8.40 7.85 2ywhA1 ASP 203 HA -0.14 0.21 0.79 -0.75 4.63 4.74 2ywhA1 ASP 203 HB2 -0.62 0.09 -0.02 -0.04 2.71 2.12 2ywhA1 ASP 203 HB3 -0.44 -0.04 0.16 -0.04 2.70 2.33 2ywhA1 PRO 204 HA -0.19 0.09 0.33 -0.51 4.44 4.17 2ywhA1 PRO 204 HB2 -0.70 0.04 -0.00 -0.04 2.28 1.57 2ywhA1 PRO 204 HB3 -0.14 0.05 0.10 -0.04 2.02 1.99 2ywhA1 PRO 204 HG2 -0.27 -0.04 0.05 -0.04 2.03 1.74 2ywhA1 PRO 204 HG3 -0.06 0.08 0.07 -0.04 2.03 2.08 2ywhA1 PRO 204 HD2 -0.02 0.08 0.28 -0.04 3.68 3.98 2ywhA1 PRO 204 HD3 -0.02 0.25 0.18 -0.04 3.65 4.01 2ywhA1 TYR 205 H -0.19 -0.05 -0.47 -0.55 8.29 7.03 2ywhA1 TYR 205 HA -0.07 0.23 0.86 -0.75 4.56 4.83 2ywhA1 TYR 205 HB2 -0.07 -0.03 0.02 -0.04 3.06 2.94 2ywhA1 TYR 205 HB3 -0.05 0.03 -0.01 -0.04 2.98 2.92 2ywhA1 TYR 205 HD2 -0.03 0.01 -0.02 -0.04 7.15 7.08 2ywhA1 TYR 205 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.79 2ywhA1 ARG 206 H -0.13 -0.04 -0.03 -0.55 8.46 7.70 2ywhA1 ARG 206 HA -0.08 0.17 0.71 -0.75 4.34 4.38 2ywhA1 ARG 206 HB2 -0.19 -0.03 0.04 -0.04 1.90 1.68 2ywhA1 ARG 206 HB3 -0.19 -0.02 -0.02 -0.04 1.80 1.53 2ywhA1 ARG 206 HG2 -0.04 0.00 -0.06 -0.04 1.67 1.53 2ywhA1 ARG 206 HG3 -0.03 -0.03 -0.15 -0.04 1.67 1.42 2ywhA1 ARG 206 HD2 -0.15 -0.00 -0.15 -0.04 3.22 2.88 2ywhA1 ARG 206 HD3 -0.02 0.03 -0.13 -0.04 3.22 3.06 2ywhA1 GLY 207 H -0.44 0.68 -0.09 -0.55 8.43 8.03 2ywhA1 GLY 207 HA2 -0.51 0.09 0.22 -0.51 4.01 3.30 2ywhA1 GLY 207 HA3 -0.22 0.03 0.58 -0.51 4.01 3.89 2ywhA1 ALA 208 H -0.11 0.61 0.12 -0.55 8.40 8.48 2ywhA1 ALA 208 HA -0.19 0.04 0.49 -0.75 4.34 3.93 2ywhA1 ALA 208 HB3 -0.06 -0.05 -0.29 -0.04 1.41 0.97 2ywhA1 VAL 209 H -0.54 0.73 0.44 -0.55 8.24 8.32 2ywhA1 VAL 209 HA -0.33 0.27 1.09 -0.75 4.13 4.39 2ywhA1 VAL 209 HB -1.07 -0.04 0.04 -0.04 2.12 1.00 2ywhA1 VAL 209 HG13 -0.50 0.02 -0.28 -0.04 0.97 0.16 2ywhA1 VAL 209 HG23 -0.52 0.05 -0.23 -0.04 0.95 0.21 2ywhA1 ALA 210 H -0.25 0.49 0.26 -0.55 8.40 8.35 2ywhA1 ALA 210 HA -0.23 0.23 1.03 -0.75 4.34 4.62 2ywhA1 ALA 210 HB3 -0.15 0.00 -0.04 -0.04 1.41 1.18 2ywhA1 PHE 211 H -0.18 0.52 0.14 -0.55 8.34 8.27 2ywhA1 PHE 211 HA -0.15 0.28 0.88 -0.75 4.62 4.87 2ywhA1 PHE 211 HB2 -0.59 -0.15 0.03 -0.04 3.15 2.40 2ywhA1 PHE 211 HB3 -0.66 0.06 0.00 -0.04 3.06 2.42 2ywhA1 PHE 211 HD2 -0.03 0.06 -0.23 -0.04 7.28 7.04 2ywhA1 PHE 211 HE2 0.03 0.00 -0.24 -0.04 7.38 7.14 2ywhA1 PHE 211 HZ -0.18 0.03 -0.19 -0.04 7.32 6.94 2ywhA1 VAL 212 H -0.01 0.47 0.18 -0.55 8.24 8.33 2ywhA1 VAL 212 HA -0.07 0.31 1.19 -0.75 4.13 4.80 2ywhA1 VAL 212 HB -0.01 0.03 -0.24 -0.04 2.12 1.87 2ywhA1 VAL 212 HG13 -0.09 0.00 -0.52 -0.04 0.97 0.32 2ywhA1 VAL 212 HG23 -0.04 -0.02 -0.40 -0.04 0.95 0.45 2ywhA1 ARG 213 H 0.11 0.51 0.28 -0.55 8.46 8.81 2ywhA1 ARG 213 HA -0.07 0.26 0.94 -0.75 4.34 4.72 2ywhA1 ARG 213 HB2 -0.12 0.04 0.07 -0.04 1.90 1.86 2ywhA1 ARG 213 HB3 -0.08 -0.08 0.19 -0.04 1.80 1.79 2ywhA1 ARG 213 HG2 -0.54 0.14 0.05 -0.04 1.67 1.28 2ywhA1 ARG 213 HG3 -1.19 -0.16 -0.31 -0.04 1.67 -0.03 2ywhA1 ARG 213 HD2 -0.26 0.06 0.05 -0.04 3.22 3.02 2ywhA1 ARG 213 HD3 -0.24 0.09 0.02 -0.04 3.22 3.05 2ywhA1 ILE 214 H -0.15 0.74 0.09 -0.55 8.25 8.38 2ywhA1 ILE 214 HA -0.07 0.03 0.69 -0.75 4.18 4.08 2ywhA1 ILE 214 HB -0.05 -0.01 -0.20 -0.04 1.89 1.59 2ywhA1 ILE 214 HG12 -0.06 0.11 -0.32 -0.04 1.49 1.18 2ywhA1 ILE 214 HG13 -0.03 -0.08 -0.45 -0.04 1.21 0.61 2ywhA1 ILE 214 HG23 -0.01 -0.03 -0.55 -0.04 0.93 0.30 2ywhA1 ILE 214 HD13 -0.04 -0.02 -0.37 -0.04 0.88 0.41 2ywhA1 PHE 215 H 0.06 0.68 0.40 -0.55 8.34 8.93 2ywhA1 PHE 215 HA 0.02 0.14 0.75 -0.75 4.62 4.79 2ywhA1 PHE 215 HB2 0.02 0.10 0.28 -0.04 3.15 3.51 2ywhA1 PHE 215 HB3 0.02 -0.04 0.08 -0.04 3.06 3.08 2ywhA1 PHE 215 HD2 0.02 -0.03 0.01 -0.04 7.28 7.24 2ywhA1 PHE 215 HE2 0.03 0.01 -0.02 -0.04 7.38 7.35 2ywhA1 PHE 215 HZ 0.01 0.41 0.06 -0.04 7.32 7.77 2ywhA1 ASP 216 H 0.16 0.29 0.27 -0.55 8.40 8.58 2ywhA1 ASP 216 HA 0.08 0.07 0.84 -0.75 4.63 4.87 2ywhA1 ASP 216 HB2 0.07 0.08 0.02 -0.04 2.71 2.83 2ywhA1 ASP 216 HB3 0.06 0.05 -0.07 -0.04 2.70 2.70 2ywhA1 GLY 217 H 0.05 0.47 0.14 -0.55 8.43 8.55 2ywhA1 GLY 217 HA2 0.06 0.34 0.25 -0.51 4.01 4.14 2ywhA1 GLY 217 HA3 0.05 -0.01 0.28 -0.51 4.01 3.81 2ywhA1 GLU 218 H 0.09 0.26 0.27 -0.55 8.60 8.69 2ywhA1 GLU 218 HA 0.03 0.26 0.89 -0.75 4.29 4.72 2ywhA1 GLU 218 HB2 0.07 -0.05 -0.04 -0.04 2.09 2.03 2ywhA1 GLU 218 HB3 0.05 0.02 0.08 -0.04 1.99 2.09 2ywhA1 GLU 218 HG2 0.04 0.01 -0.13 -0.04 2.34 2.22 2ywhA1 GLU 218 HG3 0.05 0.16 -0.18 -0.04 2.34 2.33 2ywhA1 VAL 219 H 0.03 0.55 0.32 -0.55 8.24 8.59 2ywhA1 VAL 219 HA 0.13 0.11 0.82 -0.75 4.13 4.44 2ywhA1 VAL 219 HB -0.06 0.04 -0.25 -0.04 2.12 1.81 2ywhA1 VAL 219 HG13 -0.03 0.02 -0.13 -0.04 0.97 0.78 2ywhA1 VAL 219 HG23 0.01 -0.01 -0.15 -0.04 0.95 0.76 2ywhA1 LYS 220 H 0.07 0.24 0.16 -0.55 8.42 8.33 2ywhA1 LYS 220 HA 0.01 0.13 0.64 -0.75 4.32 4.36 2ywhA1 LYS 220 HB2 0.03 0.21 0.14 -0.04 1.87 2.20 2ywhA1 LYS 220 HB3 0.04 -0.01 -0.11 -0.04 1.79 1.67 2ywhA1 LYS 220 HG2 0.05 -0.14 -0.07 -0.04 1.46 1.26 2ywhA1 LYS 220 HG3 0.03 0.10 -0.19 -0.04 1.46 1.36 2ywhA1 LYS 220 HD2 0.02 0.08 -0.03 -0.04 1.69 1.72 2ywhA1 LYS 220 HD3 0.03 -0.04 -0.09 -0.04 1.68 1.54 2ywhA1 LYS 220 HE2 0.01 0.07 -0.05 -0.04 2.99 2.97 2ywhA1 LYS 220 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.89 2ywhA1 PRO 221 HA 0.01 -0.03 0.06 -0.51 4.44 3.97 2ywhA1 PRO 221 HB2 0.01 0.01 0.00 -0.04 2.28 2.26 2ywhA1 PRO 221 HB3 0.01 0.18 -0.12 -0.04 2.02 2.05 2ywhA1 PRO 221 HG2 0.01 0.09 0.07 -0.04 2.03 2.16 2ywhA1 PRO 221 HG3 -0.01 -0.13 -0.10 -0.04 2.03 1.74 2ywhA1 PRO 221 HD2 0.02 0.22 0.16 -0.04 3.68 4.03 2ywhA1 PRO 221 HD3 0.00 0.10 0.02 -0.04 3.65 3.73 2ywhA1 GLY 222 H 0.02 0.78 0.24 -0.55 8.43 8.92 2ywhA1 GLY 222 HA2 0.01 -0.01 0.38 -0.51 4.01 3.89 2ywhA1 GLY 222 HA3 0.01 0.12 0.72 -0.51 4.01 4.36 2ywhA1 ASP 223 H 0.03 0.51 -0.20 -0.55 8.40 8.20 2ywhA1 ASP 223 HA 0.01 0.05 0.49 -0.75 4.63 4.44 2ywhA1 ASP 223 HB2 0.10 -0.04 0.09 -0.04 2.71 2.82 2ywhA1 ASP 223 HB3 0.18 -0.02 0.01 -0.04 2.70 2.83 2ywhA1 LYS 224 H 0.04 0.13 0.23 -0.55 8.42 8.26 2ywhA1 LYS 224 HA 0.06 0.33 1.17 -0.75 4.32 5.12 2ywhA1 LYS 224 HB2 0.02 -0.11 0.27 -0.04 1.87 2.01 2ywhA1 LYS 224 HB3 0.03 0.04 0.11 -0.04 1.79 1.93 2ywhA1 LYS 224 HG2 0.02 0.05 -0.04 -0.04 1.46 1.45 2ywhA1 LYS 224 HG3 0.01 0.06 -0.02 -0.04 1.46 1.47 2ywhA1 LYS 224 HD2 -0.00 -0.04 0.03 -0.04 1.69 1.63 2ywhA1 LYS 224 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.62 2ywhA1 LYS 224 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.91 2ywhA1 LYS 224 HE3 -0.00 0.02 -0.00 -0.04 2.99 2.96 2ywhA1 ILE 225 H 0.10 0.31 0.18 -0.55 8.25 8.29 2ywhA1 ILE 225 HA 0.10 0.15 0.92 -0.75 4.18 4.60 2ywhA1 ILE 225 HB 0.04 0.01 0.06 -0.04 1.89 1.96 2ywhA1 ILE 225 HG12 0.10 0.02 -0.12 -0.04 1.49 1.45 2ywhA1 ILE 225 HG13 0.19 -0.05 -0.25 -0.04 1.21 1.06 2ywhA1 ILE 225 HG23 0.02 -0.00 -0.17 -0.04 0.93 0.73 2ywhA1 ILE 225 HD13 -0.01 -0.00 -0.23 -0.04 0.88 0.60 2ywhA1 MET 226 H 0.04 0.50 0.21 -0.55 8.47 8.67 2ywhA1 MET 226 HA 0.05 0.31 0.78 -0.75 4.52 4.91 2ywhA1 MET 226 HB2 0.02 -0.01 -0.40 -0.04 2.15 1.73 2ywhA1 MET 226 HB3 0.02 -0.03 -0.33 -0.04 2.03 1.65 2ywhA1 MET 226 HG2 -0.00 0.05 -0.30 -0.04 2.63 2.34 2ywhA1 MET 226 HG3 -0.00 0.05 -0.21 -0.04 2.56 2.36 2ywhA1 MET 226 HE3 0.00 0.03 -0.14 -0.04 2.10 1.95 2ywhA1 LEU 227 H 0.07 0.61 0.22 -0.55 8.37 8.72 2ywhA1 LEU 227 HA -0.01 0.28 0.87 -0.75 4.35 4.73 2ywhA1 LEU 227 HB2 0.08 -0.02 0.25 -0.04 1.64 1.91 2ywhA1 LEU 227 HB3 -0.02 -0.12 0.10 -0.04 1.64 1.56 2ywhA1 LEU 227 HG 0.06 0.24 0.04 -0.04 1.64 1.94 2ywhA1 LEU 227 HD13 -0.04 0.01 -0.07 -0.04 0.93 0.79 2ywhA1 LEU 227 HD23 0.13 -0.00 -0.26 -0.04 0.89 0.72 2ywhA1 MET 228 H -0.05 0.62 0.30 -0.55 8.47 8.79 2ywhA1 MET 228 HA -0.03 0.11 0.35 -0.75 4.52 4.19 2ywhA1 MET 228 HB2 -0.07 -0.08 0.15 -0.04 2.15 2.11 2ywhA1 MET 228 HB3 -0.04 0.06 0.02 -0.04 2.03 2.03 2ywhA1 MET 228 HG2 -0.01 0.03 -0.11 -0.04 2.63 2.49 2ywhA1 MET 228 HG3 -0.02 0.10 -0.05 -0.04 2.56 2.55 2ywhA1 MET 228 HE3 -0.00 0.01 -0.26 -0.04 2.10 1.80 2ywhA1 SER 229 H -0.21 0.04 -0.12 -0.55 8.46 7.63 2ywhA1 SER 229 HA -0.13 0.16 0.49 -0.75 4.49 4.26 2ywhA1 SER 229 HB2 -0.31 0.05 0.03 -0.04 3.95 3.68 2ywhA1 SER 229 HB3 -0.87 -0.03 0.05 -0.04 3.93 3.04 2ywhA1 THR 230 H -0.06 0.02 -0.24 -0.55 8.28 7.45 2ywhA1 THR 230 HA -0.01 0.29 1.01 -0.75 4.39 4.92 2ywhA1 THR 230 HB 0.01 0.01 0.05 -0.04 4.32 4.35 2ywhA1 THR 230 HG23 0.00 -0.00 -0.09 -0.04 1.22 1.09 2ywhA1 GLY 231 H -0.02 0.82 0.22 -0.55 8.43 8.91 2ywhA1 GLY 231 HA2 -0.02 0.02 0.25 -0.51 4.01 3.75 2ywhA1 GLY 231 HA3 -0.02 0.09 0.50 -0.51 4.01 4.07 2ywhA1 LYS 232 H -0.01 -0.01 -0.10 -0.55 8.42 7.75 2ywhA1 LYS 232 HA -0.11 0.13 0.60 -0.75 4.32 4.19 2ywhA1 LYS 232 HB2 0.01 -0.02 0.03 -0.04 1.87 1.85 2ywhA1 LYS 232 HB3 0.05 -0.04 -0.03 -0.04 1.79 1.73 2ywhA1 LYS 232 HG2 0.01 -0.04 -0.00 -0.04 1.46 1.38 2ywhA1 LYS 232 HG3 -0.31 0.05 0.05 -0.04 1.46 1.21 2ywhA1 LYS 232 HD2 -0.07 0.07 -0.01 -0.04 1.69 1.64 2ywhA1 LYS 232 HD3 -0.02 0.01 -0.03 -0.04 1.68 1.60 2ywhA1 LYS 232 HE2 -0.04 0.00 0.01 -0.04 2.99 2.92 2ywhA1 LYS 232 HE3 -0.03 -0.04 0.01 -0.04 2.99 2.89 2ywhA1 GLU 233 H -0.29 0.16 0.20 -0.55 8.60 8.12 2ywhA1 GLU 233 HA -0.09 0.25 1.12 -0.75 4.29 4.82 2ywhA1 GLU 233 HB2 -0.13 -0.07 0.06 -0.04 2.09 1.92 2ywhA1 GLU 233 HB3 -0.06 0.07 0.07 -0.04 1.99 2.04 2ywhA1 GLU 233 HG2 -0.03 0.03 -0.18 -0.04 2.34 2.11 2ywhA1 GLU 233 HG3 -0.07 0.03 -0.24 -0.04 2.34 2.02 2ywhA1 TYR 234 H 0.07 0.52 0.24 -0.55 8.29 8.58 2ywhA1 TYR 234 HA -0.01 0.17 0.76 -0.75 4.56 4.73 2ywhA1 TYR 234 HB2 -0.02 -0.11 -0.17 -0.04 3.06 2.72 2ywhA1 TYR 234 HB3 -0.02 0.24 0.05 -0.04 2.98 3.21 2ywhA1 TYR 234 HD2 -0.02 0.08 -0.21 -0.04 7.15 6.97 2ywhA1 TYR 234 HE2 -0.02 -0.04 -0.11 -0.04 6.85 6.64 2ywhA1 GLU 235 H 0.13 0.32 0.15 -0.55 8.60 8.65 2ywhA1 GLU 235 HA 0.06 0.26 1.06 -0.75 4.29 4.92 2ywhA1 GLU 235 HB2 0.03 -0.05 -0.03 -0.04 2.09 2.00 2ywhA1 GLU 235 HB3 0.04 -0.03 0.08 -0.04 1.99 2.04 2ywhA1 GLU 235 HG2 0.03 0.04 -0.17 -0.04 2.34 2.19 2ywhA1 GLU 235 HG3 0.03 0.10 -0.16 -0.04 2.34 2.26 2ywhA1 VAL 236 H 0.05 0.77 0.23 -0.55 8.24 8.74 2ywhA1 VAL 236 HA 0.01 0.10 0.53 -0.75 4.13 4.02 2ywhA1 VAL 236 HB 0.02 -0.05 0.05 -0.04 2.12 2.10 2ywhA1 VAL 236 HG13 -0.02 0.00 -0.25 -0.04 0.97 0.67 2ywhA1 VAL 236 HG23 0.03 0.02 -0.08 -0.04 0.95 0.87 2ywhA1 THR 237 H -0.01 0.57 0.34 -0.55 8.28 8.63 2ywhA1 THR 237 HA 0.01 0.18 0.92 -0.75 4.39 4.74 2ywhA1 THR 237 HB 0.00 0.01 0.03 -0.04 4.32 4.32 2ywhA1 THR 237 HG23 0.00 0.03 -0.08 -0.04 1.22 1.13 2ywhA1 GLU 238 H -0.01 0.27 0.25 -0.55 8.60 8.56 2ywhA1 GLU 238 HA -0.01 0.15 0.62 -0.75 4.29 4.30 2ywhA1 GLU 238 HB2 0.03 0.17 -0.24 -0.04 2.09 2.01 2ywhA1 GLU 238 HB3 0.06 -0.11 -0.13 -0.04 1.99 1.77 2ywhA1 GLU 238 HG2 0.16 0.00 -0.33 -0.04 2.34 2.14 2ywhA1 GLU 238 HG3 0.04 0.07 0.04 -0.04 2.34 2.45 2ywhA1 VAL 239 H -0.11 0.38 0.21 -0.55 8.24 8.18 2ywhA1 VAL 239 HA -0.44 0.30 0.81 -0.75 4.13 4.05 2ywhA1 VAL 239 HB -0.19 0.08 -0.00 -0.04 2.12 1.96 2ywhA1 VAL 239 HG13 -0.07 -0.03 -0.38 -0.04 0.97 0.45 2ywhA1 VAL 239 HG23 -0.06 0.01 -0.31 -0.04 0.95 0.55 2ywhA1 GLY 240 H -0.93 0.43 0.29 -0.55 8.43 7.67 2ywhA1 GLY 240 HA2 -1.36 0.01 0.41 -0.51 4.01 2.55 2ywhA1 GLY 240 HA3 -1.02 0.25 0.83 -0.51 4.01 3.56 2ywhA1 ALA 241 H -0.80 0.74 0.40 -0.55 8.40 8.20 2ywhA1 ALA 241 HA 0.14 0.00 0.59 -0.75 4.34 4.32 2ywhA1 ALA 241 HB3 0.16 0.09 0.13 -0.04 1.41 1.75 2ywhA1 GLN 242 H 0.16 0.51 0.27 -0.55 8.47 8.86 2ywhA1 GLN 242 HA 0.10 0.12 0.28 -0.75 4.36 4.11 2ywhA1 GLN 242 HB2 0.05 0.18 0.05 -0.04 2.15 2.39 2ywhA1 GLN 242 HB3 0.03 0.06 -0.01 -0.04 2.02 2.07 2ywhA1 GLN 242 HG2 0.05 -0.07 -0.15 -0.04 2.40 2.19 2ywhA1 GLN 242 HG3 0.18 -0.10 -0.08 -0.04 2.39 2.35 2ywhA1 GLN 242 HE21 -0.13 0.31 -0.01 -0.04 6.97 7.10 2ywhA1 GLN 242 HE22 0.24 -0.13 -0.11 -0.04 7.69 7.65 2ywhA1 THR 243 H 0.10 0.50 -0.08 -0.55 8.28 8.25 2ywhA1 THR 243 HA 0.11 0.32 1.10 -0.75 4.39 5.17 2ywhA1 THR 243 HB 0.16 0.03 0.23 -0.04 4.32 4.70 2ywhA1 THR 243 HG23 0.29 0.05 -0.23 -0.04 1.22 1.29 2ywhA1 PRO 244 HA 0.05 0.12 -0.21 -0.51 4.44 3.89 2ywhA1 PRO 244 HB2 0.01 0.01 -0.34 -0.04 2.28 1.92 2ywhA1 PRO 244 HB3 0.02 0.03 -0.55 -0.04 2.02 1.48 2ywhA1 PRO 244 HG2 0.03 0.00 0.45 -0.04 2.03 2.47 2ywhA1 PRO 244 HG3 0.02 0.01 4.25 -0.04 2.03 6.28 2ywhA1 PRO 244 HD2 0.05 0.11 0.53 -0.04 3.68 4.32 2ywhA1 PRO 244 HD3 0.05 0.13 0.17 -0.04 3.65 3.96 2ywhA1 LYS 245 H 0.05 0.21 -0.07 -0.55 8.42 8.05 2ywhA1 LYS 245 HA 0.02 0.13 0.53 -0.75 4.32 4.25 2ywhA1 LYS 245 HB2 0.05 0.03 -0.04 -0.04 1.87 1.87 2ywhA1 LYS 245 HB3 0.03 0.04 0.02 -0.04 1.79 1.84 2ywhA1 LYS 245 HG2 0.02 0.02 0.01 -0.04 1.46 1.47 2ywhA1 LYS 245 HG3 0.03 -0.02 0.04 -0.04 1.46 1.47 2ywhA1 LYS 245 HD2 0.04 0.03 -0.02 -0.04 1.69 1.70 2ywhA1 LYS 245 HD3 0.02 0.00 -0.01 -0.04 1.68 1.66 2ywhA1 LYS 245 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.94 2ywhA1 LYS 245 HE3 0.03 0.02 -0.00 -0.04 2.99 2.99 2ywhA1 MET 246 H 0.01 0.13 0.12 -0.55 8.47 8.17 2ywhA1 MET 246 HA 0.07 0.10 0.28 -0.75 4.52 4.21 2ywhA1 MET 246 HB2 -0.03 -0.05 0.15 -0.04 2.15 2.18 2ywhA1 MET 246 HB3 -0.10 -0.01 -0.08 -0.04 2.03 1.80 2ywhA1 MET 246 HG2 -0.05 0.04 0.02 -0.04 2.63 2.60 2ywhA1 MET 246 HG3 -0.11 -0.03 -0.04 -0.04 2.56 2.34 2ywhA1 MET 246 HE3 -0.84 -0.02 -0.21 -0.04 2.10 0.99 2ywhA1 THR 247 H 0.11 0.87 0.47 -0.55 8.28 9.17 2ywhA1 THR 247 HA 0.09 0.08 0.90 -0.75 4.39 4.70 2ywhA1 THR 247 HB 0.22 0.03 0.15 -0.04 4.32 4.68 2ywhA1 THR 247 HG23 0.24 0.02 -0.06 -0.04 1.22 1.38 2ywhA1 LYS 248 H 0.07 0.12 0.17 -0.55 8.42 8.23 2ywhA1 LYS 248 HA -0.24 0.12 0.80 -0.75 4.32 4.24 2ywhA1 LYS 248 HB2 -0.00 0.12 0.15 -0.04 1.87 2.09 2ywhA1 LYS 248 HB3 0.08 -0.08 0.02 -0.04 1.79 1.77 2ywhA1 LYS 248 HG2 0.06 -0.06 0.16 -0.04 1.46 1.58 2ywhA1 LYS 248 HG3 0.06 0.02 0.04 -0.04 1.46 1.54 2ywhA1 LYS 248 HD2 0.04 -0.03 0.02 -0.04 1.69 1.67 2ywhA1 LYS 248 HD3 0.03 0.05 0.03 -0.04 1.68 1.74 2ywhA1 LYS 248 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.98 2ywhA1 LYS 248 HE3 0.04 -0.01 0.01 -0.04 2.99 2.99 2ywhA1 PHE 249 H -0.26 0.51 0.52 -0.55 8.34 8.56 2ywhA1 PHE 249 HA 0.01 0.16 0.85 -0.75 4.62 4.88 2ywhA1 PHE 249 HB2 -0.04 0.06 0.05 -0.04 3.15 3.18 2ywhA1 PHE 249 HB3 0.01 -0.07 0.22 -0.04 3.06 3.17 2ywhA1 PHE 249 HD2 0.01 0.12 -0.20 -0.04 7.28 7.17 2ywhA1 PHE 249 HE2 0.05 0.04 -0.10 -0.04 7.38 7.33 2ywhA1 PHE 249 HZ 0.07 0.04 -0.07 -0.04 7.32 7.33 2ywhA1 ASP 250 H 0.15 0.16 0.17 -0.55 8.40 8.33 2ywhA1 ASP 250 HA 0.05 0.19 0.85 -0.75 4.63 4.98 2ywhA1 ASP 250 HB2 0.04 0.00 0.16 -0.04 2.71 2.87 2ywhA1 ASP 250 HB3 0.05 -0.01 0.06 -0.04 2.70 2.77 2ywhA1 LYS 251 H 0.15 0.14 -0.05 -0.55 8.42 8.10 2ywhA1 LYS 251 HA 0.04 0.17 0.44 -0.75 4.32 4.20 2ywhA1 LYS 251 HB2 0.04 0.02 0.08 -0.04 1.87 1.97 2ywhA1 LYS 251 HB3 0.04 0.17 -0.21 -0.04 1.79 1.75 2ywhA1 LYS 251 HG2 0.05 -0.11 -0.21 -0.04 1.46 1.15 2ywhA1 LYS 251 HG3 0.05 0.01 -0.49 -0.04 1.46 0.99 2ywhA1 LYS 251 HD2 0.04 0.01 -0.16 -0.04 1.69 1.53 2ywhA1 LYS 251 HD3 0.03 -0.01 -0.14 -0.04 1.68 1.52 2ywhA1 LYS 251 HE2 0.02 -0.02 -0.11 -0.04 2.99 2.84 2ywhA1 LYS 251 HE3 0.03 0.02 -0.15 -0.04 2.99 2.84 2ywhA1 LEU 252 H 0.03 0.50 0.27 -0.55 8.37 8.63 2ywhA1 LEU 252 HA 0.09 0.14 0.68 -0.75 4.35 4.50 2ywhA1 LEU 252 HB2 -0.02 -0.05 0.01 -0.04 1.64 1.55 2ywhA1 LEU 252 HB3 -0.00 0.05 -0.15 -0.04 1.64 1.50 2ywhA1 LEU 252 HG -0.04 -0.09 -0.37 -0.04 1.64 1.10 2ywhA1 LEU 252 HD13 -0.13 -0.00 -0.10 -0.04 0.93 0.65 2ywhA1 LEU 252 HD23 0.06 0.05 -0.09 -0.04 0.89 0.87 2ywhA1 SER 253 H 0.05 0.23 0.08 -0.55 8.46 8.27 2ywhA1 SER 253 HA 0.03 0.22 1.08 -0.75 4.49 5.06 2ywhA1 SER 253 HB2 0.04 0.10 -0.05 -0.04 3.95 3.99 2ywhA1 SER 253 HB3 0.04 -0.01 0.06 -0.04 3.93 3.98 2ywhA1 ALA 254 H 0.03 0.37 0.08 -0.55 8.40 8.34 2ywhA1 ALA 254 HA 0.01 -0.00 -0.15 -0.75 4.34 3.45 2ywhA1 ALA 254 HB3 0.05 0.00 -0.22 -0.04 1.41 1.20 2ywhA1 GLY 255 H -0.03 0.84 0.19 -0.55 8.43 8.88 2ywhA1 GLY 255 HA2 -0.00 -0.00 0.40 -0.51 4.01 3.90 2ywhA1 GLY 255 HA3 0.04 0.07 0.72 -0.51 4.01 4.33 2ywhA1 ASP 256 H 0.01 0.59 -0.19 -0.55 8.40 8.26 2ywhA1 ASP 256 HA 0.10 0.10 0.46 -0.75 4.63 4.53 2ywhA1 ASP 256 HB2 0.00 -0.04 0.00 -0.04 2.71 2.63 2ywhA1 ASP 256 HB3 -0.00 -0.02 -0.02 -0.04 2.70 2.61 2ywhA1 VAL 257 H -0.73 0.24 0.16 -0.55 8.24 7.36 2ywhA1 VAL 257 HA -0.12 0.28 0.98 -0.75 4.13 4.52 2ywhA1 VAL 257 HB -0.82 -0.05 0.07 -0.04 2.12 1.28 2ywhA1 VAL 257 HG13 0.04 -0.01 -0.11 -0.04 0.97 0.86 2ywhA1 VAL 257 HG23 -0.19 0.03 -0.11 -0.04 0.95 0.64 2ywhA1 GLY 258 H 0.03 0.47 0.22 -0.55 8.43 8.61 2ywhA1 GLY 258 HA2 0.08 0.08 0.66 -0.51 4.01 4.32 2ywhA1 GLY 258 HA3 -0.08 0.17 0.58 -0.51 4.01 4.18 2ywhA1 TYR 259 H -0.36 0.50 0.37 -0.55 8.29 8.25 2ywhA1 TYR 259 HA -0.17 0.32 0.99 -0.75 4.56 4.94 2ywhA1 TYR 259 HB2 -0.44 -0.02 -0.12 -0.04 3.06 2.44 2ywhA1 TYR 259 HB3 -0.15 0.01 -0.28 -0.04 2.98 2.52 2ywhA1 TYR 259 HD2 -0.11 0.02 -0.53 -0.04 7.15 6.50 2ywhA1 TYR 259 HE2 -0.13 0.03 -0.43 -0.04 6.85 6.27 2ywhA1 ILE 260 H -0.05 0.46 0.27 -0.55 8.25 8.38 2ywhA1 ILE 260 HA -0.09 0.26 0.97 -0.75 4.18 4.56 2ywhA1 ILE 260 HB -0.10 -0.03 -0.02 -0.04 1.89 1.70 2ywhA1 ILE 260 HG12 -0.10 0.06 -0.14 -0.04 1.49 1.27 2ywhA1 ILE 260 HG13 -0.10 -0.05 -0.57 -0.04 1.21 0.45 2ywhA1 ILE 260 HG23 -0.07 -0.02 -0.20 -0.04 0.93 0.60 2ywhA1 ILE 260 HD13 -0.06 -0.01 -0.22 -0.04 0.88 0.55 2ywhA1 ALA 261 H -0.02 0.64 0.39 -0.55 8.40 8.87 2ywhA1 ALA 261 HA -0.13 0.23 0.83 -0.75 4.34 4.52 2ywhA1 ALA 261 HB3 -0.04 0.02 0.04 -0.04 1.41 1.38 2ywhA1 ALA 262 H -0.12 0.17 0.14 -0.55 8.40 8.03 2ywhA1 ALA 262 HA -0.01 0.12 0.59 -0.75 4.34 4.28 2ywhA1 ALA 262 HB3 -0.04 0.00 -0.29 -0.04 1.41 1.05 2ywhA1 SER 263 H -0.06 0.16 0.15 -0.55 8.46 8.17 2ywhA1 SER 263 HA -0.03 0.09 0.30 -0.75 4.49 4.10 2ywhA1 SER 263 HB2 0.06 0.17 0.12 -0.04 3.95 4.26 2ywhA1 SER 263 HB3 0.03 -0.02 0.17 -0.04 3.93 4.07 2ywhA1 ILE 264 H -0.14 0.07 -0.06 -0.55 8.25 7.57 2ywhA1 ILE 264 HA -0.08 0.17 0.68 -0.75 4.18 4.20 2ywhA1 ILE 264 HB -0.24 0.12 0.06 -0.04 1.89 1.79 2ywhA1 ILE 264 HG12 -1.57 0.05 -0.19 -0.04 1.49 -0.26 2ywhA1 ILE 264 HG13 -0.48 -0.06 -0.38 -0.04 1.21 0.25 2ywhA1 ILE 264 HG23 -0.22 -0.03 -0.24 -0.04 0.93 0.40 2ywhA1 ILE 264 HD13 -0.43 0.03 -0.20 -0.04 0.88 0.24 2ywhA1 LYS 265 H 0.07 0.18 0.14 -0.55 8.42 8.26 2ywhA1 LYS 265 HA 0.05 0.08 0.32 -0.75 4.32 4.03 2ywhA1 LYS 265 HB2 0.04 -0.07 0.14 -0.04 1.87 1.93 2ywhA1 LYS 265 HB3 0.01 0.02 -0.00 -0.04 1.79 1.78 2ywhA1 LYS 265 HG2 0.04 0.03 0.05 -0.04 1.46 1.55 2ywhA1 LYS 265 HG3 0.09 0.03 0.13 -0.04 1.46 1.67 2ywhA1 LYS 265 HD2 0.04 -0.01 0.03 -0.04 1.69 1.70 2ywhA1 LYS 265 HD3 0.01 -0.01 0.01 -0.04 1.68 1.66 2ywhA1 LYS 265 HE2 0.03 0.01 0.02 -0.04 2.99 3.01 2ywhA1 LYS 265 HE3 0.04 0.03 0.04 -0.04 2.99 3.06 2ywhA1 ASP 266 H -0.00 0.14 -0.01 -0.55 8.40 7.98 2ywhA1 ASP 266 HA 0.04 0.23 0.56 -0.75 4.63 4.70 2ywhA1 ASP 266 HB2 -0.11 0.05 0.12 -0.04 2.71 2.73 2ywhA1 ASP 266 HB3 -0.10 0.16 -0.24 -0.04 2.70 2.47 2ywhA1 VAL 267 H -0.02 0.36 0.08 -0.55 8.24 8.11 2ywhA1 VAL 267 HA -0.04 0.08 0.21 -0.75 4.13 3.62 2ywhA1 VAL 267 HB -0.01 0.00 -0.07 -0.04 2.12 2.00 2ywhA1 VAL 267 HG13 0.00 0.02 -0.13 -0.04 0.97 0.82 2ywhA1 VAL 267 HG23 -0.03 0.02 -0.20 -0.04 0.95 0.69 2ywhA1 ARG 268 H -0.02 0.09 -0.54 -0.55 8.46 7.44 2ywhA1 ARG 268 HA 0.02 0.14 0.47 -0.75 4.34 4.21 2ywhA1 ARG 268 HB2 -0.01 -0.03 -0.05 -0.04 1.90 1.77 2ywhA1 ARG 268 HB3 0.01 0.04 0.08 -0.04 1.80 1.89 2ywhA1 ARG 268 HG2 0.00 0.16 0.05 -0.04 1.67 1.84 2ywhA1 ARG 268 HG3 -0.02 -0.13 -0.09 -0.04 1.67 1.39 2ywhA1 ARG 268 HD2 -0.04 -0.07 -0.05 -0.04 3.22 3.02 2ywhA1 ARG 268 HD3 -0.03 0.03 -0.01 -0.04 3.22 3.16 2ywhA1 ASP 269 H -0.01 0.49 -0.34 -0.55 8.40 7.99 2ywhA1 ASP 269 HA 0.04 0.14 0.63 -0.75 4.63 4.69 2ywhA1 ASP 269 HB2 -0.06 0.12 0.01 -0.04 2.71 2.74 2ywhA1 ASP 269 HB3 0.06 -0.01 -0.02 -0.04 2.70 2.69 2ywhA1 ILE 270 H -0.03 0.18 -0.42 -0.55 8.25 7.44 2ywhA1 ILE 270 HA -0.04 0.16 0.70 -0.75 4.18 4.25 2ywhA1 ILE 270 HB -0.09 0.03 -0.00 -0.04 1.89 1.79 2ywhA1 ILE 270 HG12 -0.11 -0.07 -0.20 -0.04 1.49 1.08 2ywhA1 ILE 270 HG13 -0.07 0.10 -0.07 -0.04 1.21 1.14 2ywhA1 ILE 270 HG23 -0.18 -0.01 -0.26 -0.04 0.93 0.44 2ywhA1 ILE 270 HD13 -0.17 0.00 -0.46 -0.04 0.88 0.21 2ywhA1 ARG 271 H 0.06 0.14 -0.41 -0.55 8.46 7.70 2ywhA1 ARG 271 HA 0.11 0.03 0.36 -0.75 4.34 4.08 2ywhA1 ARG 271 HB2 0.32 -0.04 -0.04 -0.04 1.90 2.09 2ywhA1 ARG 271 HB3 0.33 0.08 -0.02 -0.04 1.80 2.14 2ywhA1 ARG 271 HG2 0.11 -0.03 0.02 -0.04 1.67 1.72 2ywhA1 ARG 271 HG3 0.10 0.06 -0.17 -0.04 1.67 1.61 2ywhA1 ARG 271 HD2 0.19 -0.08 0.02 -0.04 3.22 3.31 2ywhA1 ARG 271 HD3 0.11 0.06 0.05 -0.04 3.22 3.39 2ywhA1 ILE 272 H 0.17 0.02 0.09 -0.55 8.25 7.99 2ywhA1 ILE 272 HA 0.13 0.11 0.30 -0.75 4.18 3.96 2ywhA1 ILE 272 HB 0.22 -0.09 0.06 -0.04 1.89 2.03 2ywhA1 ILE 272 HG12 0.05 0.03 -0.42 -0.04 1.49 1.11 2ywhA1 ILE 272 HG13 0.08 -0.01 -0.08 -0.04 1.21 1.16 2ywhA1 ILE 272 HG23 0.01 0.01 -0.11 -0.04 0.93 0.79 2ywhA1 ILE 272 HD13 0.07 -0.02 -0.02 -0.04 0.88 0.86 2ywhA1 GLY 273 H 0.16 0.90 0.32 -0.55 8.43 9.26 2ywhA1 GLY 273 HA2 0.19 0.07 0.33 -0.51 4.01 4.09 2ywhA1 GLY 273 HA3 0.44 0.05 0.56 -0.51 4.01 4.55 2ywhA1 ASP 274 H 0.24 0.35 -0.36 -0.55 8.40 8.08 2ywhA1 ASP 274 HA -0.22 0.06 0.46 -0.75 4.63 4.17 2ywhA1 ASP 274 HB2 -0.10 0.13 -0.05 -0.04 2.71 2.66 2ywhA1 ASP 274 HB3 -0.05 -0.00 -0.08 -0.04 2.70 2.52 2ywhA1 THR 275 H -0.11 0.02 0.22 -0.55 8.28 7.85 2ywhA1 THR 275 HA 0.03 0.40 1.21 -0.75 4.39 5.28 2ywhA1 THR 275 HB -0.02 -0.09 0.12 -0.04 4.32 4.30 2ywhA1 THR 275 HG23 0.04 0.04 -0.16 -0.04 1.22 1.09 2ywhA1 ILE 276 H 0.01 0.80 0.35 -0.55 8.25 8.85 2ywhA1 ILE 276 HA -0.02 0.26 1.04 -0.75 4.18 4.70 2ywhA1 ILE 276 HB -0.03 0.02 0.05 -0.04 1.89 1.89 2ywhA1 ILE 276 HG12 -0.02 0.00 -0.16 -0.04 1.49 1.27 2ywhA1 ILE 276 HG13 -0.03 -0.02 -0.31 -0.04 1.21 0.80 2ywhA1 ILE 276 HG23 -0.05 -0.03 -0.23 -0.04 0.93 0.59 2ywhA1 ILE 276 HD13 -0.07 -0.01 -0.20 -0.04 0.88 0.56 2ywhA1 THR 277 H -0.02 0.52 0.27 -0.55 8.28 8.51 2ywhA1 THR 277 HA -0.10 0.16 0.59 -0.75 4.39 4.28 2ywhA1 THR 277 HB -0.01 0.01 -0.13 -0.04 4.32 4.15 2ywhA1 THR 277 HG23 0.01 0.07 -0.20 -0.04 1.22 1.06 2ywhA1 HIS 278 H 0.00 0.21 0.13 -0.55 8.41 8.21 2ywhA1 HIS 278 HA 0.01 0.17 0.84 -0.75 4.63 4.90 2ywhA1 HIS 278 HB2 0.01 0.22 0.05 -0.04 3.26 3.51 2ywhA1 HIS 278 HB3 0.01 -0.20 -0.01 -0.04 3.20 2.96 2ywhA1 HIS 278 HD2 0.01 0.04 -0.06 -0.04 6.97 6.91 2ywhA1 HIS 278 HE1 0.01 0.15 0.16 -0.04 7.75 8.04 2ywhA1 ALA 279 H 0.12 0.64 0.25 -0.55 8.40 8.87 2ywhA1 ALA 279 HA 0.04 0.08 0.26 -0.75 4.34 3.97 2ywhA1 ALA 279 HB3 0.02 0.02 -0.06 -0.04 1.41 1.35 2ywhA1 LYS 280 H 0.04 0.02 -0.06 -0.55 8.42 7.86 2ywhA1 LYS 280 HA 0.01 0.11 0.49 -0.75 4.32 4.18 2ywhA1 LYS 280 HB2 -0.02 0.03 0.00 -0.04 1.87 1.84 2ywhA1 LYS 280 HB3 -0.02 -0.01 0.09 -0.04 1.79 1.81 2ywhA1 LYS 280 HG2 -0.05 -0.08 0.11 -0.04 1.46 1.41 2ywhA1 LYS 280 HG3 -0.05 0.05 0.02 -0.04 1.46 1.44 2ywhA1 LYS 280 HD2 -0.08 0.02 0.01 -0.04 1.69 1.61 2ywhA1 LYS 280 HD3 -0.07 -0.00 0.06 -0.04 1.68 1.62 2ywhA1 LYS 280 HE2 -0.18 0.02 0.04 -0.04 2.99 2.82 2ywhA1 LYS 280 HE3 -0.30 -0.05 0.09 -0.04 2.99 2.68 2ywhA1 ASN 281 H 0.06 -0.03 -0.19 -0.55 8.53 7.82 2ywhA1 ASN 281 HA 0.03 0.26 0.83 -0.75 4.76 5.12 2ywhA1 ASN 281 HB2 0.01 -0.02 -0.04 -0.04 2.88 2.79 2ywhA1 ASN 281 HB3 0.05 -0.09 0.17 -0.04 2.79 2.88 2ywhA1 ASN 281 HD21 0.03 -0.03 -0.03 -0.04 7.03 6.95 2ywhA1 ASN 281 HD22 0.02 0.08 0.04 -0.04 7.74 7.84 2ywhA1 PRO 282 HA 0.05 -0.15 0.58 -0.51 4.44 4.42 2ywhA1 PRO 282 HB2 0.02 0.10 -0.06 -0.04 2.28 2.30 2ywhA1 PRO 282 HB3 0.03 0.11 0.02 -0.04 2.02 2.13 2ywhA1 PRO 282 HG2 0.02 -0.00 0.00 -0.04 2.03 2.01 2ywhA1 PRO 282 HG3 0.02 0.02 -0.02 -0.04 2.03 2.01 2ywhA1 PRO 282 HD2 0.03 0.09 0.03 -0.04 3.68 3.79 2ywhA1 PRO 282 HD3 0.03 0.23 -0.56 -0.04 3.65 3.32 2ywhA1 THR 283 H 0.02 0.06 0.15 -0.55 8.28 7.96 2ywhA1 THR 283 HA 0.03 0.01 0.40 -0.75 4.39 4.08 2ywhA1 THR 283 HB 0.02 0.37 -0.01 -0.04 4.32 4.66 2ywhA1 THR 283 HG23 0.01 -0.05 -0.13 -0.04 1.22 1.01 2ywhA1 LYS 284 H 0.02 0.07 0.15 -0.55 8.42 8.10 2ywhA1 LYS 284 HA 0.01 0.12 0.38 -0.75 4.32 4.08 2ywhA1 LYS 284 HB2 0.01 -0.02 0.13 -0.04 1.87 1.95 2ywhA1 LYS 284 HB3 0.01 -0.03 0.13 -0.04 1.79 1.85 2ywhA1 LYS 284 HG2 0.01 0.04 -0.31 -0.04 1.46 1.16 2ywhA1 LYS 284 HG3 0.01 -0.02 0.03 -0.04 1.46 1.44 2ywhA1 LYS 284 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 2ywhA1 LYS 284 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 2ywhA1 LYS 284 HE2 0.01 0.00 0.03 -0.04 2.99 2.99 2ywhA1 LYS 284 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 2ywhA1 GLU 285 H 0.01 0.14 -0.05 -0.55 8.60 8.15 2ywhA1 GLU 285 HA 0.01 0.21 0.77 -0.75 4.29 4.52 2ywhA1 GLU 285 HB2 -0.00 -0.10 -0.03 -0.04 2.09 1.92 2ywhA1 GLU 285 HB3 0.00 0.19 -0.04 -0.04 1.99 2.10 2ywhA1 GLU 285 HG2 0.01 0.04 0.04 -0.04 2.34 2.38 2ywhA1 GLU 285 HG3 0.01 -0.03 -0.29 -0.04 2.34 1.98 2ywhA1 PRO 286 HA 0.01 0.05 0.51 -0.51 4.44 4.50 2ywhA1 PRO 286 HB2 0.01 0.13 0.02 -0.04 2.28 2.39 2ywhA1 PRO 286 HB3 -0.01 -0.07 0.03 -0.04 2.02 1.93 2ywhA1 PRO 286 HG2 0.03 0.06 -0.09 -0.04 2.03 1.98 2ywhA1 PRO 286 HG3 0.01 0.02 -0.02 -0.04 2.03 2.00 2ywhA1 PRO 286 HD2 0.01 0.08 0.17 -0.04 3.68 3.90 2ywhA1 PRO 286 HD3 0.00 0.16 0.04 -0.04 3.65 3.81 2ywhA1 VAL 287 H 0.04 0.02 0.06 -0.55 8.24 7.80 2ywhA1 VAL 287 HA -0.05 0.10 0.44 -0.75 4.13 3.86 2ywhA1 VAL 287 HB 0.10 -0.00 -0.01 -0.04 2.12 2.17 2ywhA1 VAL 287 HG13 0.02 0.07 -0.05 -0.04 0.97 0.97 2ywhA1 VAL 287 HG23 0.11 -0.03 -0.06 -0.04 0.95 0.93 2ywhA1 PRO 288 HA 0.07 0.00 0.48 -0.51 4.44 4.48 2ywhA1 PRO 288 HB2 0.03 0.05 -0.02 -0.04 2.28 2.29 2ywhA1 PRO 288 HB3 0.03 -0.04 0.09 -0.04 2.02 2.06 2ywhA1 PRO 288 HG2 -0.02 0.02 0.06 -0.04 2.03 2.06 2ywhA1 PRO 288 HG3 -0.00 0.07 0.05 -0.04 2.03 2.11 2ywhA1 PRO 288 HD2 -0.05 0.13 0.18 -0.04 3.68 3.90 2ywhA1 PRO 288 HD3 -0.06 0.12 0.26 -0.04 3.65 3.94 2ywhA1 GLY 289 H 0.11 0.07 0.14 -0.55 8.43 8.20 2ywhA1 GLY 289 HA2 0.12 -0.03 0.27 -0.51 4.01 3.85 2ywhA1 GLY 289 HA3 0.13 0.20 0.67 -0.51 4.01 4.50 2ywhA1 PHE 290 H 0.27 0.04 -0.03 -0.55 8.34 8.06 2ywhA1 PHE 290 HA 0.23 0.11 0.42 -0.75 4.62 4.63 2ywhA1 PHE 290 HB2 0.09 0.21 -0.05 -0.04 3.15 3.36 2ywhA1 PHE 290 HB3 0.06 -0.08 0.03 -0.04 3.06 3.03 2ywhA1 PHE 290 HD2 0.09 0.00 -0.38 -0.04 7.28 6.96 2ywhA1 PHE 290 HE2 0.05 0.01 -0.23 -0.04 7.38 7.18 2ywhA1 PHE 290 HZ 0.03 -0.05 -0.16 -0.04 7.32 7.09 2ywhA1 GLN 291 H -0.61 0.30 0.13 -0.55 8.47 7.74 2ywhA1 GLN 291 HA -0.54 0.13 0.69 -0.75 4.36 3.88 2ywhA1 GLN 291 HB2 -1.12 -0.07 0.01 -0.04 2.15 0.93 2ywhA1 GLN 291 HB3 -0.50 0.05 -0.02 -0.04 2.02 1.50 2ywhA1 GLN 291 HG2 -0.08 0.09 -0.79 -0.04 2.40 1.59 2ywhA1 GLN 291 HG3 -0.11 -0.08 -0.13 -0.04 2.39 2.03 2ywhA1 GLN 291 HE21 -0.03 -0.11 0.01 -0.04 6.97 6.80 2ywhA1 GLN 291 HE22 -0.02 0.24 -0.06 -0.04 7.69 7.81 2ywhA1 PRO 292 HA -0.25 0.04 0.51 -0.51 4.44 4.22 2ywhA1 PRO 292 HB2 -0.07 0.09 0.05 -0.04 2.28 2.30 2ywhA1 PRO 292 HB3 -0.04 0.00 0.07 -0.04 2.02 2.01 2ywhA1 PRO 292 HG2 -0.15 0.06 -0.04 -0.04 2.03 1.86 2ywhA1 PRO 292 HG3 -0.08 0.02 0.03 -0.04 2.03 1.95 2ywhA1 PRO 292 HD2 -0.28 0.09 0.17 -0.04 3.68 3.61 2ywhA1 PRO 292 HD3 -0.31 0.13 0.07 -0.04 3.65 3.50 2ywhA1 ALA 293 H -0.07 0.08 0.13 -0.55 8.40 7.99 2ywhA1 ALA 293 HA -0.12 -0.02 0.37 -0.75 4.34 3.82 2ywhA1 ALA 293 HB3 -0.00 -0.01 0.06 -0.04 1.41 1.42 2ywhA1 LYS 294 H -0.08 0.04 0.08 -0.55 8.42 7.91 2ywhA1 LYS 294 HA -0.06 0.29 0.98 -0.75 4.32 4.78 2ywhA1 LYS 294 HB2 -0.10 -0.11 0.15 -0.04 1.87 1.77 2ywhA1 LYS 294 HB3 -0.09 0.02 0.00 -0.04 1.79 1.68 2ywhA1 LYS 294 HG2 -0.11 0.02 -0.15 -0.04 1.46 1.19 2ywhA1 LYS 294 HG3 -0.17 0.29 -0.35 -0.04 1.46 1.19 2ywhA1 LYS 294 HD2 -0.14 -0.09 -0.01 -0.04 1.69 1.41 2ywhA1 LYS 294 HD3 -0.12 -0.06 -0.03 -0.04 1.68 1.43 2ywhA1 LYS 294 HE2 -0.11 -0.02 -0.04 -0.04 2.99 2.78 2ywhA1 LYS 294 HE3 -0.23 0.14 -0.05 -0.04 2.99 2.81 2ywhA1 PRO 295 HA -0.04 -0.05 0.16 -0.51 4.44 4.00 2ywhA1 PRO 295 HB2 -0.12 0.00 -0.10 -0.04 2.28 2.02 2ywhA1 PRO 295 HB3 -0.36 -0.09 -0.29 -0.04 2.02 1.23 2ywhA1 PRO 295 HG2 -0.06 0.04 -0.06 -0.04 2.03 1.91 2ywhA1 PRO 295 HG3 -0.06 0.14 -0.16 -0.04 2.03 1.91 2ywhA1 PRO 295 HD2 -0.00 0.10 0.09 -0.04 3.68 3.83 2ywhA1 PRO 295 HD3 -0.03 0.23 -0.27 -0.04 3.65 3.54 2ywhA1 MET 296 H -0.01 0.38 0.38 -0.55 8.47 8.67 2ywhA1 MET 296 HA 0.02 0.20 0.93 -0.75 4.52 4.92 2ywhA1 MET 296 HB2 0.03 -0.01 0.01 -0.04 2.15 2.14 2ywhA1 MET 296 HB3 0.01 -0.11 0.02 -0.04 2.03 1.90 2ywhA1 MET 296 HG2 -0.04 0.26 -0.13 -0.04 2.63 2.67 2ywhA1 MET 296 HG3 0.00 -0.03 0.07 -0.04 2.56 2.56 2ywhA1 MET 296 HE3 -0.12 0.04 -0.05 -0.04 2.10 1.93 2ywhA1 VAL 297 H 0.01 0.36 0.20 -0.55 8.24 8.26 2ywhA1 VAL 297 HA 0.12 0.37 1.04 -0.75 4.13 4.92 2ywhA1 VAL 297 HB 0.11 -0.16 -0.04 -0.04 2.12 1.98 2ywhA1 VAL 297 HG13 0.10 0.02 -0.17 -0.04 0.97 0.88 2ywhA1 VAL 297 HG23 0.05 -0.02 -0.26 -0.04 0.95 0.68 2ywhA1 TYR 298 H 0.29 0.83 0.38 -0.55 8.29 9.24 2ywhA1 TYR 298 HA 0.09 0.27 1.21 -0.75 4.56 5.38 2ywhA1 TYR 298 HB2 0.06 0.11 0.06 -0.04 3.06 3.25 2ywhA1 TYR 298 HB3 0.05 -0.02 0.01 -0.04 2.98 2.99 2ywhA1 TYR 298 HD2 -0.00 0.01 -0.46 -0.04 7.15 6.66 2ywhA1 TYR 298 HE2 -0.02 0.05 -0.27 -0.04 6.85 6.57 2ywhA1 ALA 299 H 0.25 0.60 0.39 -0.55 8.40 9.09 2ywhA1 ALA 299 HA 0.18 0.14 0.52 -0.75 4.34 4.42 2ywhA1 ALA 299 HB3 0.21 0.02 -0.12 -0.04 1.41 1.48 2ywhA1 GLY 300 H 0.16 0.19 0.19 -0.55 8.43 8.43 2ywhA1 GLY 300 HA2 0.04 0.32 1.03 -0.51 4.01 4.89 2ywhA1 GLY 300 HA3 0.16 -0.02 0.35 -0.51 4.01 3.98 2ywhA1 ILE 301 H -0.07 0.81 0.43 -0.55 8.25 8.88 2ywhA1 ILE 301 HA 0.08 0.23 0.97 -0.75 4.18 4.71 2ywhA1 ILE 301 HB 0.03 -0.06 0.12 -0.04 1.89 1.94 2ywhA1 ILE 301 HG12 0.13 0.02 -0.19 -0.04 1.49 1.41 2ywhA1 ILE 301 HG13 0.11 -0.02 -0.10 -0.04 1.21 1.16 2ywhA1 ILE 301 HG23 0.02 0.00 -0.19 -0.04 0.93 0.72 2ywhA1 ILE 301 HD13 0.09 0.02 -0.15 -0.04 0.88 0.80 2ywhA1 TYR 302 H 0.20 0.74 0.30 -0.55 8.29 8.98 2ywhA1 TYR 302 HA 0.10 0.14 0.98 -0.75 4.56 5.02 2ywhA1 TYR 302 HB2 0.04 -0.03 0.01 -0.04 3.06 3.04 2ywhA1 TYR 302 HB3 0.04 0.23 -0.04 -0.04 2.98 3.17 2ywhA1 TYR 302 HD2 0.04 0.16 -0.46 -0.04 7.15 6.85 2ywhA1 TYR 302 HE2 0.02 0.06 -0.24 -0.04 6.85 6.64 2ywhA1 PRO 303 HA 0.08 0.12 0.56 -0.51 4.44 4.70 2ywhA1 PRO 303 HB2 0.09 0.39 -0.20 -0.04 2.28 2.53 2ywhA1 PRO 303 HB3 0.10 -0.02 -0.21 -0.04 2.02 1.85 2ywhA1 PRO 303 HG2 0.15 0.07 0.11 -0.04 2.03 2.32 2ywhA1 PRO 303 HG3 0.20 -0.14 0.03 -0.04 2.03 2.07 2ywhA1 PRO 303 HD2 0.30 0.19 0.29 -0.04 3.68 4.42 2ywhA1 PRO 303 HD3 0.19 0.03 0.26 -0.04 3.65 4.10 2ywhA1 ALA 304 H 0.06 0.85 0.25 -0.55 8.40 9.02 2ywhA1 ALA 304 HA 0.05 0.24 0.78 -0.75 4.34 4.65 2ywhA1 ALA 304 HB3 0.04 -0.09 -0.30 -0.04 1.41 1.01 2ywhA1 GLU 305 H 0.02 0.11 0.07 -0.55 8.60 8.25 2ywhA1 GLU 305 HA 0.02 0.05 0.34 -0.75 4.29 3.95 2ywhA1 GLU 305 HB2 0.02 -0.03 -0.07 -0.04 2.09 1.98 2ywhA1 GLU 305 HB3 0.02 -0.05 0.24 -0.04 1.99 2.16 2ywhA1 GLU 305 HG2 0.01 0.05 0.07 -0.04 2.34 2.43 2ywhA1 GLU 305 HG3 0.02 -0.01 0.04 -0.04 2.34 2.34 2ywhA1 ASP 306 H 0.02 0.00 0.24 -0.55 8.40 8.12 2ywhA1 ASP 306 HA 0.02 0.17 0.72 -0.75 4.63 4.79 2ywhA1 ASP 306 HB2 0.02 -0.01 0.04 -0.04 2.71 2.72 2ywhA1 ASP 306 HB3 0.02 -0.00 0.09 -0.04 2.70 2.76 2ywhA1 THR 307 H 0.03 -0.02 0.13 -0.55 8.28 7.88 2ywhA1 THR 307 HA 0.03 -0.06 0.44 -0.75 4.39 4.05 2ywhA1 THR 307 HB 0.04 0.20 0.25 -0.04 4.32 4.77 2ywhA1 THR 307 HG23 0.03 0.05 0.00 -0.04 1.22 1.26 2ywhA1 THR 308 H 0.04 -0.02 0.23 -0.55 8.28 7.99 2ywhA1 THR 308 HA 0.08 0.38 0.93 -0.75 4.39 5.03 2ywhA1 THR 308 HB 0.08 -0.06 0.24 -0.04 4.32 4.54 2ywhA1 THR 308 HG23 0.04 0.06 0.06 -0.04 1.22 1.34 2ywhA1 TYR 309 H 0.20 0.20 0.22 -0.55 8.29 8.36 2ywhA1 TYR 309 HA 0.05 0.20 0.49 -0.75 4.56 4.55 2ywhA1 TYR 309 HB2 0.01 0.13 0.23 -0.04 3.06 3.38 2ywhA1 TYR 309 HB3 0.01 -0.11 0.22 -0.04 2.98 3.07 2ywhA1 TYR 309 HD2 -0.04 0.12 -0.06 -0.04 7.15 7.13 2ywhA1 TYR 309 HE2 -0.37 0.11 -0.07 -0.04 6.85 6.48 2ywhA1 GLU 310 H 0.16 0.13 0.04 -0.55 8.60 8.38 2ywhA1 GLU 310 HA -0.05 0.08 0.39 -0.75 4.29 3.96 2ywhA1 GLU 310 HB2 0.06 -0.03 0.12 -0.04 2.09 2.19 2ywhA1 GLU 310 HB3 0.02 0.07 -0.03 -0.04 1.99 2.01 2ywhA1 GLU 310 HG2 0.06 0.06 0.05 -0.04 2.34 2.47 2ywhA1 GLU 310 HG3 0.07 0.04 0.06 -0.04 2.34 2.47 2ywhA1 GLU 311 H 0.02 0.05 -0.30 -0.55 8.60 7.82 2ywhA1 GLU 311 HA -0.02 0.07 0.38 -0.75 4.29 3.97 2ywhA1 GLU 311 HB2 0.02 0.06 0.10 -0.04 2.09 2.22 2ywhA1 GLU 311 HB3 0.01 0.11 0.05 -0.04 1.99 2.12 2ywhA1 GLU 311 HG2 0.02 0.06 0.04 -0.04 2.34 2.42 2ywhA1 GLU 311 HG3 0.03 -0.11 0.08 -0.04 2.34 2.29 2ywhA1 LEU 312 H -0.03 0.39 -0.32 -0.55 8.37 7.86 2ywhA1 LEU 312 HA -0.09 0.04 0.43 -0.75 4.35 3.97 2ywhA1 LEU 312 HB2 0.02 0.04 0.04 -0.04 1.64 1.69 2ywhA1 LEU 312 HB3 -0.01 0.13 0.21 -0.04 1.64 1.93 2ywhA1 LEU 312 HG -0.02 -0.03 -0.30 -0.04 1.64 1.25 2ywhA1 LEU 312 HD13 -0.07 -0.02 -0.14 -0.04 0.93 0.66 2ywhA1 LEU 312 HD23 0.13 0.02 -0.21 -0.04 0.89 0.78 2ywhA1 ARG 313 H -0.18 0.76 0.08 -0.55 8.46 8.56 2ywhA1 ARG 313 HA -0.62 0.02 0.35 -0.75 4.34 3.34 2ywhA1 ARG 313 HB2 -0.25 0.01 0.04 -0.04 1.90 1.67 2ywhA1 ARG 313 HB3 -0.16 0.01 0.17 -0.04 1.80 1.78 2ywhA1 ARG 313 HG2 -0.07 0.00 -0.19 -0.04 1.67 1.37 2ywhA1 ARG 313 HG3 -0.07 -0.01 -0.02 -0.04 1.67 1.53 2ywhA1 ARG 313 HD2 0.13 0.01 -0.04 -0.04 3.22 3.28 2ywhA1 ARG 313 HD3 0.14 -0.00 -0.04 -0.04 3.22 3.28 2ywhA1 ASP 314 H -0.13 0.86 0.01 -0.55 8.40 8.60 2ywhA1 ASP 314 HA -0.12 -0.02 0.34 -0.75 4.63 4.08 2ywhA1 ASP 314 HB2 -0.06 -0.05 0.09 -0.04 2.71 2.65 2ywhA1 ASP 314 HB3 -0.07 0.07 0.12 -0.04 2.70 2.77 2ywhA1 ALA 315 H -0.20 0.46 -0.39 -0.55 8.40 7.72 2ywhA1 ALA 315 HA -0.57 0.02 0.47 -0.75 4.34 3.50 2ywhA1 ALA 315 HB3 -0.25 0.04 0.12 -0.04 1.41 1.29 2ywhA1 LEU 316 H -0.39 0.57 -0.16 -0.55 8.37 7.84 2ywhA1 LEU 316 HA -0.27 -0.01 0.42 -0.75 4.35 3.73 2ywhA1 LEU 316 HB2 -0.86 0.17 0.15 -0.04 1.64 1.05 2ywhA1 LEU 316 HB3 -1.07 -0.06 -0.08 -0.04 1.64 0.38 2ywhA1 LEU 316 HG -0.45 0.07 -0.02 -0.04 1.64 1.20 2ywhA1 LEU 316 HD13 -1.09 -0.02 -0.16 -0.04 0.93 -0.38 2ywhA1 LEU 316 HD23 -0.35 -0.02 -0.07 -0.04 0.89 0.40 2ywhA1 GLU 317 H -0.25 0.51 -0.15 -0.55 8.60 8.16 2ywhA1 GLU 317 HA 0.03 0.02 0.38 -0.75 4.29 3.97 2ywhA1 GLU 317 HB2 -0.11 0.15 0.10 -0.04 2.09 2.20 2ywhA1 GLU 317 HB3 -0.05 -0.04 -0.01 -0.04 1.99 1.85 2ywhA1 GLU 317 HG2 0.02 -0.04 -0.02 -0.04 2.34 2.26 2ywhA1 GLU 317 HG3 -0.11 0.08 -0.01 -0.04 2.34 2.26 2ywhA1 LYS 318 H -0.22 0.40 -0.28 -0.55 8.42 7.77 2ywhA1 LYS 318 HA -0.07 0.03 0.46 -0.75 4.32 3.98 2ywhA1 LYS 318 HB2 -0.47 0.12 0.14 -0.04 1.87 1.62 2ywhA1 LYS 318 HB3 0.07 -0.04 0.02 -0.04 1.79 1.80 2ywhA1 LYS 318 HG2 -0.05 -0.08 0.00 -0.04 1.46 1.29 2ywhA1 LYS 318 HG3 -0.14 0.41 0.14 -0.04 1.46 1.82 2ywhA1 LYS 318 HD2 0.02 0.01 -0.03 -0.04 1.69 1.64 2ywhA1 LYS 318 HD3 0.11 -0.02 -0.00 -0.04 1.68 1.72 2ywhA1 LYS 318 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 2ywhA1 LYS 318 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.88 2ywhA1 TYR 319 H -0.16 0.53 -0.09 -0.55 8.29 8.02 2ywhA1 TYR 319 HA 0.12 0.03 0.42 -0.75 4.56 4.38 2ywhA1 TYR 319 HB2 -0.01 0.03 0.06 -0.04 3.06 3.09 2ywhA1 TYR 319 HB3 -0.12 0.07 0.13 -0.04 2.98 3.02 2ywhA1 TYR 319 HD2 0.11 0.05 -0.14 -0.04 7.15 7.12 2ywhA1 TYR 319 HE2 0.12 -0.04 -0.08 -0.04 6.85 6.80 2ywhA1 ALA 320 H 0.07 0.62 -0.20 -0.55 8.40 8.34 2ywhA1 ALA 320 HA 0.01 -0.02 0.34 -0.75 4.34 3.91 2ywhA1 ALA 320 HB3 0.10 0.05 0.05 -0.04 1.41 1.56 2ywhA1 ILE 321 H -0.11 0.34 -0.57 -0.55 8.25 7.36 2ywhA1 ILE 321 HA -0.20 -0.03 0.35 -0.75 4.18 3.55 2ywhA1 ILE 321 HB -0.16 0.26 0.09 -0.04 1.89 2.04 2ywhA1 ILE 321 HG12 -0.14 0.32 0.14 -0.04 1.49 1.77 2ywhA1 ILE 321 HG13 -0.23 -0.05 0.04 -0.04 1.21 0.93 2ywhA1 ILE 321 HG23 -0.61 -0.04 -0.08 -0.04 0.93 0.16 2ywhA1 ILE 321 HD13 -0.25 -0.03 -0.01 -0.04 0.88 0.55 2ywhA1 ASN 322 H -0.20 0.57 -0.30 -0.55 8.53 8.05 2ywhA1 ASN 322 HA -0.02 0.02 0.78 -0.75 4.76 4.80 2ywhA1 ASN 322 HB2 -0.19 0.09 0.09 -0.04 2.88 2.83 2ywhA1 ASN 322 HB3 -0.01 -0.09 0.22 -0.04 2.79 2.87 2ywhA1 ASN 322 HD21 0.04 0.01 0.02 -0.04 7.03 7.07 2ywhA1 ASN 322 HD22 -0.06 0.09 0.11 -0.04 7.74 7.84 2ywhA1 ASP 323 H -0.15 0.62 -0.41 -0.55 8.40 7.91 2ywhA1 ASP 323 HA -0.03 0.06 0.85 -0.75 4.63 4.75 2ywhA1 ASP 323 HB2 -0.43 0.08 -0.18 -0.04 2.71 2.14 2ywhA1 ASP 323 HB3 -0.08 0.07 0.10 -0.04 2.70 2.76 2ywhA1 ALA 324 H 0.01 0.16 0.01 -0.55 8.40 8.03 2ywhA1 ALA 324 HA -0.00 0.20 0.44 -0.75 4.34 4.22 2ywhA1 ALA 324 HB3 0.03 -0.01 -0.09 -0.04 1.41 1.29 2ywhA1 ALA 325 H 0.08 -0.06 -0.25 -0.55 8.40 7.62 2ywhA1 ALA 325 HA 0.04 0.21 0.70 -0.75 4.34 4.54 2ywhA1 ALA 325 HB3 0.06 -0.03 -0.00 -0.04 1.41 1.39 2ywhA1 ILE 326 H 0.20 -0.04 -0.09 -0.55 8.25 7.77 2ywhA1 ILE 326 HA 0.02 0.16 0.44 -0.75 4.18 4.05 2ywhA1 ILE 326 HB 0.30 -0.13 0.08 -0.04 1.89 2.10 2ywhA1 ILE 326 HG12 0.02 0.07 -0.17 -0.04 1.49 1.37 2ywhA1 ILE 326 HG13 -0.29 0.08 0.09 -0.04 1.21 1.04 2ywhA1 ILE 326 HG23 0.19 0.05 -0.09 -0.04 0.93 1.04 2ywhA1 ILE 326 HD13 0.09 -0.02 -0.08 -0.04 0.88 0.83 2ywhA1 VAL 327 H -0.19 0.31 0.37 -0.55 8.24 8.19 2ywhA1 VAL 327 HA -0.17 0.21 0.83 -0.75 4.13 4.24 2ywhA1 VAL 327 HB -0.05 -0.01 0.08 -0.04 2.12 2.10 2ywhA1 VAL 327 HG13 -0.05 0.06 -0.13 -0.04 0.97 0.81 2ywhA1 VAL 327 HG23 -0.03 -0.01 -0.06 -0.04 0.95 0.81 2ywhA1 TYR 328 H -0.30 0.33 0.22 -0.55 8.29 7.99 2ywhA1 TYR 328 HA 0.01 0.37 0.71 -0.75 4.56 4.89 2ywhA1 TYR 328 HB2 -0.04 -0.05 -0.04 -0.04 3.06 2.89 2ywhA1 TYR 328 HB3 -0.15 0.08 -0.16 -0.04 2.98 2.71 2ywhA1 TYR 328 HD2 -0.07 0.00 -0.43 -0.04 7.15 6.61 2ywhA1 TYR 328 HE2 -0.13 0.04 -0.16 -0.04 6.85 6.55 2ywhA1 GLU 329 H 0.33 0.38 0.28 -0.55 8.60 9.04 2ywhA1 GLU 329 HA 0.29 0.14 0.66 -0.75 4.29 4.63 2ywhA1 GLU 329 HB2 0.09 0.05 0.11 -0.04 2.09 2.30 2ywhA1 GLU 329 HB3 0.08 0.05 -0.11 -0.04 1.99 1.97 2ywhA1 GLU 329 HG2 0.12 0.02 0.05 -0.04 2.34 2.49 2ywhA1 GLU 329 HG3 0.08 0.07 -0.15 -0.04 2.34 2.30 2ywhA1 PRO 330 HA -0.42 0.21 0.62 -0.51 4.44 4.34 2ywhA1 PRO 330 HB2 0.01 -0.01 0.07 -0.04 2.28 2.31 2ywhA1 PRO 330 HB3 -0.03 0.03 0.10 -0.04 2.02 2.08 2ywhA1 PRO 330 HG2 0.13 0.03 0.09 -0.04 2.03 2.24 2ywhA1 PRO 330 HG3 0.26 0.04 0.08 -0.04 2.03 2.36 2ywhA1 PRO 330 HD2 0.12 0.11 0.22 -0.04 3.68 4.08 2ywhA1 PRO 330 HD3 0.28 0.15 0.22 -0.04 3.65 4.26 2ywhA1 GLU 331 H -0.24 0.72 0.34 -0.55 8.60 8.87 2ywhA1 GLU 331 HA -0.02 0.11 0.70 -0.75 4.29 4.34 2ywhA1 GLU 331 HB2 0.00 0.08 -0.18 -0.04 2.09 1.96 2ywhA1 GLU 331 HB3 -0.11 -0.08 -0.28 -0.04 1.99 1.47 2ywhA1 GLU 331 HG2 0.13 0.00 -0.45 -0.04 2.34 1.98 2ywhA1 GLU 331 HG3 0.06 0.02 -0.06 -0.04 2.34 2.32 2ywhA1 SER 332 H 0.02 0.23 0.14 -0.55 8.46 8.32 2ywhA1 SER 332 HA 0.13 0.38 1.09 -0.75 4.49 5.34 2ywhA1 SER 332 HB2 -0.02 0.07 -0.10 -0.04 3.95 3.85 2ywhA1 SER 332 HB3 -0.06 -0.05 -0.16 -0.04 3.93 3.62 2ywhA1 SER 333 H 0.07 0.84 0.28 -0.55 8.46 9.10 2ywhA1 SER 333 HA 0.02 0.17 0.81 -0.75 4.49 4.73 2ywhA1 SER 333 HB2 0.04 0.09 -0.14 -0.04 3.95 3.89 2ywhA1 SER 333 HB3 -0.19 -0.05 -0.02 -0.04 3.93 3.63 2ywhA1 PRO 334 HA -0.03 0.13 0.46 -0.51 4.44 4.48 2ywhA1 PRO 334 HB2 -0.03 0.12 0.06 -0.04 2.28 2.38 2ywhA1 PRO 334 HB3 -0.02 0.06 0.16 -0.04 2.02 2.17 2ywhA1 PRO 334 HG2 -0.04 -0.19 0.27 -0.04 2.03 2.04 2ywhA1 PRO 334 HG3 -0.02 0.27 0.30 -0.04 2.03 2.53 2ywhA1 PRO 334 HD2 -0.02 -0.09 0.31 -0.04 3.68 3.84 2ywhA1 PRO 334 HD3 -0.01 0.22 0.24 -0.04 3.65 4.05 2ywhA1 ALA 335 H -0.06 0.01 0.00 -0.55 8.40 7.80 2ywhA1 ALA 335 HA -0.05 0.19 0.55 -0.75 4.34 4.27 2ywhA1 ALA 335 HB3 -0.06 0.01 0.04 -0.04 1.41 1.35 2ywhA1 LEU 336 H -0.18 -0.10 -0.19 -0.55 8.37 7.37 2ywhA1 LEU 336 HA -0.16 0.21 0.52 -0.75 4.35 4.16 2ywhA1 LEU 336 HB2 -0.80 -0.06 -0.10 -0.04 1.64 0.63 2ywhA1 LEU 336 HB3 -0.85 0.07 -0.06 -0.04 1.64 0.77 2ywhA1 LEU 336 HG -0.27 -0.16 -0.07 -0.04 1.64 1.09 2ywhA1 LEU 336 HD13 -0.55 0.01 -0.13 -0.04 0.93 0.22 2ywhA1 LEU 336 HD23 -0.16 0.04 -0.14 -0.04 0.89 0.58 2ywhA1 GLY 337 H -0.08 0.29 -0.35 -0.55 8.43 7.75 2ywhA1 GLY 337 HA2 -0.03 0.06 0.31 -0.51 4.01 3.85 2ywhA1 GLY 337 HA3 -0.01 0.09 0.57 -0.51 4.01 4.16 2ywhA1 MET 338 H -0.02 0.14 0.25 -0.55 8.47 8.30 2ywhA1 MET 338 HA 0.01 0.21 1.17 -0.75 4.52 5.16 2ywhA1 MET 338 HB2 -0.47 -0.07 0.21 -0.04 2.15 1.78 2ywhA1 MET 338 HB3 -0.79 0.05 0.04 -0.04 2.03 1.29 2ywhA1 MET 338 HG2 -0.22 0.03 -0.08 -0.04 2.63 2.33 2ywhA1 MET 338 HG3 -0.19 -0.06 -0.08 -0.04 2.56 2.19 2ywhA1 MET 338 HE3 -0.28 -0.01 0.03 -0.04 2.10 1.80 2ywhA1 GLY 339 H -0.11 1.04 0.44 -0.55 8.43 9.25 2ywhA1 GLY 339 HA2 -0.05 0.09 0.83 -0.51 4.01 4.37 2ywhA1 GLY 339 HA3 -0.84 0.02 0.40 -0.51 4.01 3.08 2ywhA1 PHE 340 H -0.28 0.73 0.38 -0.55 8.34 8.61 2ywhA1 PHE 340 HA -0.05 0.21 1.03 -0.75 4.62 5.05 2ywhA1 PHE 340 HB2 -0.17 0.00 0.03 -0.04 3.15 2.97 2ywhA1 PHE 340 HB3 -0.07 -0.00 -0.13 -0.04 3.06 2.81 2ywhA1 PHE 340 HD2 -0.07 -0.01 -0.34 -0.04 7.28 6.82 2ywhA1 PHE 340 HE2 -0.27 -0.01 -0.13 -0.04 7.38 6.92 2ywhA1 PHE 340 HZ -0.42 -0.06 -0.06 -0.04 7.32 6.75 2ywhA1 ARG 341 H 0.15 0.71 0.25 -0.55 8.46 9.01 2ywhA1 ARG 341 HA 0.10 0.13 0.77 -0.75 4.34 4.59 2ywhA1 ARG 341 HB2 0.07 -0.05 -0.01 -0.04 1.90 1.87 2ywhA1 ARG 341 HB3 0.10 0.02 0.14 -0.04 1.80 2.02 2ywhA1 ARG 341 HG2 0.03 -0.07 -0.18 -0.04 1.67 1.41 2ywhA1 ARG 341 HG3 0.18 0.00 -0.27 -0.04 1.67 1.54 2ywhA1 ARG 341 HD2 0.09 0.22 -0.16 -0.04 3.22 3.33 2ywhA1 ARG 341 HD3 0.21 0.05 -0.15 -0.04 3.22 3.29 2ywhA1 VAL 342 H 0.10 0.79 0.37 -0.55 8.24 8.96 2ywhA1 VAL 342 HA -0.03 0.29 1.18 -0.75 4.13 4.81 2ywhA1 VAL 342 HB -0.20 -0.05 0.03 -0.04 2.12 1.86 2ywhA1 VAL 342 HG13 -0.59 0.03 -0.04 -0.04 0.97 0.32 2ywhA1 VAL 342 HG23 0.01 0.01 -0.15 -0.04 0.95 0.77 2ywhA1 GLY 343 H -0.44 0.60 0.31 -0.55 8.43 8.36 2ywhA1 GLY 343 HA2 -1.17 0.20 0.95 -0.51 4.01 3.47 2ywhA1 GLY 343 HA3 -1.35 0.02 0.24 -0.51 4.01 2.42 2ywhA1 PHE 344 H -0.27 0.94 0.39 -0.55 8.34 8.84 2ywhA1 PHE 344 HA -0.03 0.19 0.87 -0.75 4.62 4.91 2ywhA1 PHE 344 HB2 -0.10 0.05 0.07 -0.04 3.15 3.13 2ywhA1 PHE 344 HB3 -0.19 -0.21 0.03 -0.04 3.06 2.66 2ywhA1 PHE 344 HD2 -0.41 0.07 -0.14 -0.04 7.28 6.76 2ywhA1 PHE 344 HE2 -0.15 0.04 -0.11 -0.04 7.38 7.11 2ywhA1 PHE 344 HZ -0.11 0.03 -0.13 -0.04 7.32 7.07 2ywhA1 LEU 345 H 1.05 0.14 0.14 -0.55 8.37 9.16 2ywhA1 LEU 345 HA 0.05 0.21 0.58 -0.75 4.35 4.44 2ywhA1 LEU 345 HB2 -0.15 -0.16 0.08 -0.04 1.64 1.36 2ywhA1 LEU 345 HB3 -0.09 0.24 0.21 -0.04 1.64 1.95 2ywhA1 LEU 345 HG -0.07 -0.05 -0.01 -0.04 1.64 1.47 2ywhA1 LEU 345 HD13 0.02 0.01 0.02 -0.04 0.93 0.95 2ywhA1 LEU 345 HD23 0.02 0.03 -0.13 -0.04 0.89 0.76 2ywhA1 GLY 346 H 0.19 0.16 -0.15 -0.55 8.43 8.08 2ywhA1 GLY 346 HA2 0.08 0.19 0.27 -0.51 4.01 4.04 2ywhA1 GLY 346 HA3 0.04 0.04 0.46 -0.51 4.01 4.03 2ywhA1 LEU 347 H 0.07 0.21 0.12 -0.55 8.37 8.23 2ywhA1 LEU 347 HA -0.08 0.20 0.43 -0.75 4.35 4.15 2ywhA1 LEU 347 HB2 0.05 -0.08 0.14 -0.04 1.64 1.70 2ywhA1 LEU 347 HB3 -0.04 0.07 0.02 -0.04 1.64 1.66 2ywhA1 LEU 347 HG 0.08 -0.04 0.06 -0.04 1.64 1.69 2ywhA1 LEU 347 HD13 0.10 0.01 0.03 -0.04 0.93 1.03 2ywhA1 LEU 347 HD23 0.00 0.05 0.03 -0.04 0.89 0.93 2ywhA1 LEU 348 H -0.21 0.08 -0.03 -0.55 8.37 7.67 2ywhA1 LEU 348 HA -0.19 0.15 0.41 -0.75 4.35 3.96 2ywhA1 LEU 348 HB2 -1.04 0.02 0.11 -0.04 1.64 0.70 2ywhA1 LEU 348 HB3 -0.73 -0.08 0.04 -0.04 1.64 0.83 2ywhA1 LEU 348 HG -0.05 0.03 -0.15 -0.04 1.64 1.42 2ywhA1 LEU 348 HD13 -0.11 0.03 0.04 -0.04 0.93 0.84 2ywhA1 LEU 348 HD23 -0.07 0.00 -0.01 -0.04 0.89 0.77 2ywhA1 HIS 349 H -0.10 0.01 -0.33 -0.55 8.41 7.44 2ywhA1 HIS 349 HA 0.16 0.09 0.34 -0.75 4.63 4.47 2ywhA1 HIS 349 HB2 -0.15 -0.01 0.03 -0.04 3.26 3.09 2ywhA1 HIS 349 HB3 0.02 -0.01 0.08 -0.04 3.20 3.25 2ywhA1 HIS 349 HD2 0.32 0.01 0.08 -0.04 6.97 7.34 2ywhA1 HIS 349 HE1 0.15 0.12 -0.07 -0.04 7.75 7.92 2ywhA1 MET 350 H -0.24 0.31 -0.36 -0.55 8.47 7.63 2ywhA1 MET 350 HA -1.59 0.06 0.39 -0.75 4.52 2.63 2ywhA1 MET 350 HB2 -0.86 0.01 0.06 -0.04 2.15 1.33 2ywhA1 MET 350 HB3 -0.41 0.13 0.19 -0.04 2.03 1.90 2ywhA1 MET 350 HG2 -0.47 -0.01 -0.23 -0.04 2.63 1.88 2ywhA1 MET 350 HG3 -1.34 -0.01 -0.06 -0.04 2.56 1.10 2ywhA1 MET 350 HE3 -0.11 -0.00 -0.02 -0.04 2.10 1.92 2ywhA1 GLU 351 H -0.22 0.54 0.00 -0.55 8.60 8.37 2ywhA1 GLU 351 HA -0.16 0.03 0.40 -0.75 4.29 3.80 2ywhA1 GLU 351 HB2 -0.12 0.01 0.13 -0.04 2.09 2.06 2ywhA1 GLU 351 HB3 -0.11 0.07 0.26 -0.04 1.99 2.17 2ywhA1 GLU 351 HG2 -0.06 0.00 -0.25 -0.04 2.34 1.99 2ywhA1 GLU 351 HG3 -0.07 0.01 0.02 -0.04 2.34 2.25 2ywhA1 ILE 352 H -0.04 0.69 -0.05 -0.55 8.25 8.30 2ywhA1 ILE 352 HA 0.01 -0.02 0.35 -0.75 4.18 3.76 2ywhA1 ILE 352 HB 0.19 0.08 0.12 -0.04 1.89 2.24 2ywhA1 ILE 352 HG12 0.06 -0.02 0.02 -0.04 1.49 1.52 2ywhA1 ILE 352 HG13 0.06 0.14 0.04 -0.04 1.21 1.41 2ywhA1 ILE 352 HG23 0.16 0.00 -0.12 -0.04 0.93 0.93 2ywhA1 ILE 352 HD13 0.25 -0.04 -0.07 -0.04 0.88 0.98 2ywhA1 VAL 353 H -0.12 0.49 -0.25 -0.55 8.24 7.81 2ywhA1 VAL 353 HA -0.39 0.01 0.38 -0.75 4.13 3.37 2ywhA1 VAL 353 HB -0.23 0.12 0.13 -0.04 2.12 2.11 2ywhA1 VAL 353 HG13 -0.38 -0.01 -0.13 -0.04 0.97 0.40 2ywhA1 VAL 353 HG23 -0.03 0.08 0.04 -0.04 0.95 1.00 2ywhA1 GLN 354 H -0.20 0.62 -0.09 -0.55 8.47 8.26 2ywhA1 GLN 354 HA -0.11 0.01 0.37 -0.75 4.36 3.88 2ywhA1 GLN 354 HB2 -0.13 0.08 0.23 -0.04 2.15 2.30 2ywhA1 GLN 354 HB3 -0.08 -0.03 -0.02 -0.04 2.02 1.85 2ywhA1 GLN 354 HG2 -0.09 -0.02 -0.05 -0.04 2.40 2.20 2ywhA1 GLN 354 HG3 -0.21 0.06 -0.02 -0.04 2.39 2.17 2ywhA1 GLN 354 HE21 -0.12 -0.04 -0.06 -0.04 6.97 6.71 2ywhA1 GLN 354 HE22 -0.13 0.02 0.03 -0.04 7.69 7.57 2ywhA1 GLU 355 H -0.07 0.67 0.06 -0.55 8.60 8.72 2ywhA1 GLU 355 HA -0.03 0.02 0.38 -0.75 4.29 3.91 2ywhA1 GLU 355 HB2 -0.02 0.06 0.09 -0.04 2.09 2.18 2ywhA1 GLU 355 HB3 -0.02 -0.03 0.04 -0.04 1.99 1.94 2ywhA1 GLU 355 HG2 -0.04 -0.04 0.05 -0.04 2.34 2.27 2ywhA1 GLU 355 HG3 -0.05 0.27 0.02 -0.04 2.34 2.54 2ywhA1 ARG 356 H -0.03 0.61 -0.20 -0.55 8.46 8.29 2ywhA1 ARG 356 HA 0.02 0.00 0.47 -0.75 4.34 4.07 2ywhA1 ARG 356 HB2 0.10 -0.02 0.10 -0.04 1.90 2.05 2ywhA1 ARG 356 HB3 0.04 0.13 0.10 -0.04 1.80 2.03 2ywhA1 ARG 356 HG2 0.33 -0.00 -0.12 -0.04 1.67 1.84 2ywhA1 ARG 356 HG3 0.09 -0.05 0.08 -0.04 1.67 1.75 2ywhA1 ARG 356 HD2 0.75 0.01 -0.04 -0.04 3.22 3.91 2ywhA1 ARG 356 HD3 0.25 0.02 -0.00 -0.04 3.22 3.44 2ywhA1 LEU 357 H -0.04 0.54 -0.25 -0.55 8.37 8.08 2ywhA1 LEU 357 HA 0.27 0.05 0.50 -0.75 4.35 4.41 2ywhA1 LEU 357 HB2 -0.11 0.35 0.20 -0.04 1.64 2.04 2ywhA1 LEU 357 HB3 -0.03 -0.00 -0.02 -0.04 1.64 1.55 2ywhA1 LEU 357 HG -0.09 -0.05 -0.07 -0.04 1.64 1.39 2ywhA1 LEU 357 HD13 -0.19 -0.00 -0.12 -0.04 0.93 0.58 2ywhA1 LEU 357 HD23 -0.15 -0.01 -0.13 -0.04 0.89 0.56 2ywhA1 GLU 358 H 0.01 0.48 -0.06 -0.55 8.60 8.49 2ywhA1 GLU 358 HA 0.03 -0.07 0.73 -0.75 4.29 4.23 2ywhA1 GLU 358 HB2 -0.00 0.04 0.09 -0.04 2.09 2.17 2ywhA1 GLU 358 HB3 0.01 -0.03 0.11 -0.04 1.99 2.03 2ywhA1 GLU 358 HG2 0.01 0.30 0.10 -0.04 2.34 2.70 2ywhA1 GLU 358 HG3 -0.01 0.08 0.06 -0.04 2.34 2.43 2ywhA1 ARG 359 H 0.00 0.27 -0.16 -0.55 8.46 8.03 2ywhA1 ARG 359 HA -0.02 0.17 0.86 -0.75 4.34 4.59 2ywhA1 ARG 359 HB2 -0.01 0.02 0.09 -0.04 1.90 1.95 2ywhA1 ARG 359 HB3 -0.02 0.00 0.07 -0.04 1.80 1.81 2ywhA1 ARG 359 HG2 -0.03 0.01 0.02 -0.04 1.67 1.63 2ywhA1 ARG 359 HG3 -0.02 -0.02 0.06 -0.04 1.67 1.64 2ywhA1 ARG 359 HD2 -0.01 -0.01 -0.06 -0.04 3.22 3.10 2ywhA1 ARG 359 HD3 -0.02 -0.01 -0.07 -0.04 3.22 3.09 2ywhA1 GLU 360 H -0.07 0.44 0.00 -0.55 8.60 8.43 2ywhA1 GLU 360 HA -0.24 0.15 0.82 -0.75 4.29 4.26 2ywhA1 GLU 360 HB2 -0.18 -0.10 0.13 -0.04 2.09 1.90 2ywhA1 GLU 360 HB3 -0.60 0.19 0.17 -0.04 1.99 1.71 2ywhA1 GLU 360 HG2 -0.48 -0.02 -0.01 -0.04 2.34 1.79 2ywhA1 GLU 360 HG3 -0.99 -0.00 -0.01 -0.04 2.34 1.29 2ywhA1 TYR 361 H -0.01 0.08 -0.10 -0.55 8.29 7.70 2ywhA1 TYR 361 HA 0.00 0.18 0.79 -0.75 4.56 4.78 2ywhA1 TYR 361 HB2 -0.02 0.13 0.07 -0.04 3.06 3.20 2ywhA1 TYR 361 HB3 -0.01 -0.04 0.12 -0.04 2.98 3.01 2ywhA1 TYR 361 HD2 0.00 0.02 0.06 -0.04 7.15 7.20 2ywhA1 TYR 361 HE2 0.09 -0.02 -0.08 -0.04 6.85 6.79 2ywhA1 GLY 362 H 0.02 -0.11 -0.52 -0.55 8.43 7.28 2ywhA1 GLY 362 HA2 0.02 0.65 0.39 -0.51 4.01 4.56 2ywhA1 GLY 362 HA3 0.02 -0.04 0.28 -0.51 4.01 3.76 2ywhA1 VAL 363 H 0.06 0.25 0.04 -0.55 8.24 8.04 2ywhA1 VAL 363 HA 0.03 0.13 0.86 -0.75 4.13 4.40 2ywhA1 VAL 363 HB 0.01 -0.05 -0.10 -0.04 2.12 1.95 2ywhA1 VAL 363 HG13 0.03 0.03 -0.19 -0.04 0.97 0.80 2ywhA1 VAL 363 HG23 0.02 0.09 -0.26 -0.04 0.95 0.75 2ywhA1 LYS 364 H 0.03 0.12 0.15 -0.55 8.42 8.16 2ywhA1 LYS 364 HA 0.02 0.18 0.83 -0.75 4.32 4.60 2ywhA1 LYS 364 HB2 0.03 0.00 0.01 -0.04 1.87 1.88 2ywhA1 LYS 364 HB3 0.02 -0.01 -0.13 -0.04 1.79 1.63 2ywhA1 LYS 364 HG2 0.02 0.04 -0.09 -0.04 1.46 1.39 2ywhA1 LYS 364 HG3 0.02 -0.07 -0.03 -0.04 1.46 1.34 2ywhA1 LYS 364 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 2ywhA1 LYS 364 HD3 0.01 0.14 -0.11 -0.04 1.68 1.68 2ywhA1 LYS 364 HE2 0.01 0.07 -0.14 -0.04 2.99 2.90 2ywhA1 LYS 364 HE3 0.01 -0.05 -0.04 -0.04 2.99 2.87 2ywhA1 ILE 365 H 0.02 0.25 0.14 -0.55 8.25 8.11 2ywhA1 ILE 365 HA 0.06 0.30 1.06 -0.75 4.18 4.85 2ywhA1 ILE 365 HB 0.04 0.05 -0.15 -0.04 1.89 1.79 2ywhA1 ILE 365 HG12 0.00 0.01 -0.08 -0.04 1.49 1.38 2ywhA1 ILE 365 HG13 0.01 -0.02 -0.06 -0.04 1.21 1.10 2ywhA1 ILE 365 HG23 0.01 -0.02 -0.42 -0.04 0.93 0.46 2ywhA1 ILE 365 HD13 -0.02 -0.01 -0.13 -0.04 0.88 0.68 2ywhA1 ILE 366 H 0.11 0.70 0.23 -0.55 8.25 8.74 2ywhA1 ILE 366 HA 0.05 0.14 0.87 -0.75 4.18 4.47 2ywhA1 ILE 366 HB 0.05 -0.01 -0.03 -0.04 1.89 1.86 2ywhA1 ILE 366 HG12 0.07 0.01 -0.38 -0.04 1.49 1.15 2ywhA1 ILE 366 HG13 0.04 0.01 0.02 -0.04 1.21 1.24 2ywhA1 ILE 366 HG23 0.12 0.02 -0.08 -0.04 0.93 0.95 2ywhA1 ILE 366 HD13 0.00 -0.00 -0.09 -0.04 0.88 0.75 2ywhA1 THR 367 H 0.05 0.21 0.14 -0.55 8.28 8.12 2ywhA1 THR 367 HA 0.12 0.32 1.16 -0.75 4.39 5.23 2ywhA1 THR 367 HB 0.01 -0.03 0.07 -0.04 4.32 4.32 2ywhA1 THR 367 HG23 0.04 0.08 -0.12 -0.04 1.22 1.18 2ywhA1 THR 368 H 0.15 0.48 0.27 -0.55 8.28 8.63 2ywhA1 THR 368 HA 0.07 0.05 0.45 -0.75 4.39 4.21 2ywhA1 THR 368 HB 0.10 0.08 0.27 -0.04 4.32 4.72 2ywhA1 THR 368 HG23 0.22 0.03 0.09 -0.04 1.22 1.52 2ywhA1 ALA 369 H 0.04 0.10 0.20 -0.55 8.40 8.19 2ywhA1 ALA 369 HA 0.02 0.04 0.52 -0.75 4.34 4.16 2ywhA1 ALA 369 HB3 -0.02 0.00 0.13 -0.04 1.41 1.48 2ywhA1 PRO 370 HA 0.11 0.27 0.72 -0.51 4.44 5.03 2ywhA1 PRO 370 HB2 0.06 -0.05 0.01 -0.04 2.28 2.26 2ywhA1 PRO 370 HB3 0.04 -0.03 0.05 -0.04 2.02 2.03 2ywhA1 PRO 370 HG2 0.03 0.01 -0.00 -0.04 2.03 2.03 2ywhA1 PRO 370 HG3 0.02 0.01 0.10 -0.04 2.03 2.12 2ywhA1 PRO 370 HD2 0.02 0.03 0.27 -0.04 3.68 3.96 2ywhA1 PRO 370 HD3 0.01 0.14 0.22 -0.04 3.65 3.98 2ywhA1 ASN 371 H 0.14 0.64 0.40 -0.55 8.53 9.17 2ywhA1 ASN 371 HA 0.07 0.08 0.65 -0.75 4.76 4.80 2ywhA1 ASN 371 HB2 0.18 -0.04 0.12 -0.04 2.88 3.09 2ywhA1 ASN 371 HB3 0.13 0.07 -0.12 -0.04 2.79 2.82 2ywhA1 ASN 371 HD21 0.08 0.31 -0.35 -0.04 7.03 7.03 2ywhA1 ASN 371 HD22 0.13 0.36 -0.22 -0.04 7.74 7.97 2ywhA1 VAL 372 H -0.07 0.07 0.14 -0.55 8.24 7.84 2ywhA1 VAL 372 HA 0.01 0.32 0.84 -0.75 4.13 4.55 2ywhA1 VAL 372 HB -0.18 0.05 0.18 -0.04 2.12 2.12 2ywhA1 VAL 372 HG13 -0.11 -0.04 -0.11 -0.04 0.97 0.67 2ywhA1 VAL 372 HG23 -0.67 -0.01 -0.16 -0.04 0.95 0.07 2ywhA1 ILE 373 H -0.01 0.19 0.19 -0.55 8.25 8.07 2ywhA1 ILE 373 HA -0.00 0.32 0.70 -0.75 4.18 4.45 2ywhA1 ILE 373 HB 0.15 -0.05 0.10 -0.04 1.89 2.05 2ywhA1 ILE 373 HG12 -0.04 -0.02 -0.17 -0.04 1.49 1.22 2ywhA1 ILE 373 HG13 0.21 -0.00 -0.11 -0.04 1.21 1.26 2ywhA1 ILE 373 HG23 0.03 -0.01 -0.31 -0.04 0.93 0.60 2ywhA1 ILE 373 HD13 0.24 0.00 -0.11 -0.04 0.88 0.98 2ywhA1 TYR 374 H 0.21 0.53 0.29 -0.55 8.29 8.77 2ywhA1 TYR 374 HA 0.29 0.20 0.95 -0.75 4.56 5.24 2ywhA1 TYR 374 HB2 0.21 -0.06 0.04 -0.04 3.06 3.22 2ywhA1 TYR 374 HB3 0.23 0.05 -0.04 -0.04 2.98 3.19 2ywhA1 TYR 374 HD2 0.15 0.10 -0.10 -0.04 7.15 7.26 2ywhA1 TYR 374 HE2 0.02 -0.03 -0.09 -0.04 6.85 6.71 2ywhA1 ARG 375 H 0.37 0.57 0.28 -0.55 8.46 9.13 2ywhA1 ARG 375 HA 0.04 0.27 0.87 -0.75 4.34 4.77 2ywhA1 ARG 375 HB2 0.16 -0.08 0.11 -0.04 1.90 2.05 2ywhA1 ARG 375 HB3 0.06 0.00 -0.06 -0.04 1.80 1.76 2ywhA1 ARG 375 HG2 -0.15 0.06 -0.14 -0.04 1.67 1.40 2ywhA1 ARG 375 HG3 -0.34 -0.00 -0.24 -0.04 1.67 1.05 2ywhA1 ARG 375 HD2 -0.45 -0.06 -0.10 -0.04 3.22 2.56 2ywhA1 ARG 375 HD3 -0.18 0.01 -0.10 -0.04 3.22 2.91 2ywhA1 VAL 376 H -0.03 0.85 0.30 -0.55 8.24 8.81 2ywhA1 VAL 376 HA -0.09 0.26 1.30 -0.75 4.13 4.85 2ywhA1 VAL 376 HB -0.20 -0.02 0.09 -0.04 2.12 1.95 2ywhA1 VAL 376 HG13 -0.38 0.00 -0.18 -0.04 0.97 0.37 2ywhA1 VAL 376 HG23 -0.21 -0.01 -0.23 -0.04 0.95 0.47 2ywhA1 LYS 377 H -0.45 0.72 0.32 -0.55 8.42 8.46 2ywhA1 LYS 377 HA -0.30 0.17 0.91 -0.75 4.32 4.35 2ywhA1 LYS 377 HB2 -0.88 -0.00 -0.02 -0.04 1.87 0.92 2ywhA1 LYS 377 HB3 -1.71 -0.03 0.15 -0.04 1.79 0.16 2ywhA1 LYS 377 HG2 -0.41 -0.01 -0.08 -0.04 1.46 0.92 2ywhA1 LYS 377 HG3 -0.37 -0.11 -0.29 -0.04 1.46 0.65 2ywhA1 LYS 377 HD2 -0.21 0.05 0.00 -0.04 1.69 1.49 2ywhA1 LYS 377 HD3 -0.14 -0.03 -0.05 -0.04 1.68 1.42 2ywhA1 LYS 377 HE2 -0.08 -0.11 -0.10 -0.04 2.99 2.65 2ywhA1 LYS 377 HE3 -0.15 0.07 -0.26 -0.04 2.99 2.61 2ywhA1 LYS 378 H -0.19 0.28 0.18 -0.55 8.42 8.13 2ywhA1 LYS 378 HA -0.20 0.14 1.22 -0.75 4.32 4.73 2ywhA1 LYS 378 HB2 -0.12 -0.06 0.05 -0.04 1.87 1.70 2ywhA1 LYS 378 HB3 -0.17 0.01 -0.03 -0.04 1.79 1.56 2ywhA1 LYS 378 HG2 -0.14 0.05 0.08 -0.04 1.46 1.41 2ywhA1 LYS 378 HG3 -0.09 -0.06 0.03 -0.04 1.46 1.30 2ywhA1 LYS 378 HD2 -0.07 -0.04 -0.02 -0.04 1.69 1.52 2ywhA1 LYS 378 HD3 -0.14 0.00 -0.04 -0.04 1.68 1.46 2ywhA1 LYS 378 HE2 -0.09 0.03 -0.01 -0.04 2.99 2.87 2ywhA1 LYS 378 HE3 -0.11 0.04 0.00 -0.04 2.99 2.88 2ywhA1 LYS 379 H -0.24 0.87 0.36 -0.55 8.42 8.86 2ywhA1 LYS 379 HA -0.31 0.06 0.30 -0.75 4.32 3.62 2ywhA1 LYS 379 HB2 -0.73 -0.09 0.15 -0.04 1.87 1.17 2ywhA1 LYS 379 HB3 -0.95 -0.02 0.03 -0.04 1.79 0.81 2ywhA1 LYS 379 HG2 -0.24 -0.03 -0.01 -0.04 1.46 1.14 2ywhA1 LYS 379 HG3 -0.23 0.25 0.01 -0.04 1.46 1.45 2ywhA1 LYS 379 HD2 -0.14 0.19 0.01 -0.04 1.69 1.71 2ywhA1 LYS 379 HD3 -0.22 -0.09 0.02 -0.04 1.68 1.34 2ywhA1 LYS 379 HE2 -0.40 -0.04 -0.01 -0.04 2.99 2.50 2ywhA1 LYS 379 HE3 -0.19 -0.00 -0.00 -0.04 2.99 2.75 2ywhA1 PHE 380 H -0.14 0.04 -0.18 -0.55 8.34 7.51 2ywhA1 PHE 380 HA -0.03 0.30 1.03 -0.75 4.62 5.17 2ywhA1 PHE 380 HB2 -0.04 -0.02 0.05 -0.04 3.15 3.10 2ywhA1 PHE 380 HB3 -0.03 0.00 0.17 -0.04 3.06 3.16 2ywhA1 PHE 380 HD2 -0.03 0.02 -0.02 -0.04 7.28 7.21 2ywhA1 PHE 380 HE2 -0.02 -0.00 -0.04 -0.04 7.38 7.28 2ywhA1 PHE 380 HZ -0.02 0.00 -0.04 -0.04 7.32 7.23 2ywhA1 THR 381 H -0.05 0.55 -0.19 -0.55 8.28 8.04 2ywhA1 THR 381 HA 0.01 0.10 0.95 -0.75 4.39 4.71 2ywhA1 THR 381 HB -0.06 0.00 0.14 -0.04 4.32 4.36 2ywhA1 THR 381 HG23 -0.03 0.01 -0.04 -0.04 1.22 1.12 2ywhA1 ASP 382 H -0.00 0.12 0.08 -0.55 8.40 8.06 2ywhA1 ASP 382 HA -0.02 0.09 0.32 -0.75 4.63 4.26 2ywhA1 ASP 382 HB2 -0.01 -0.06 0.12 -0.04 2.71 2.72 2ywhA1 ASP 382 HB3 -0.00 0.01 -0.01 -0.04 2.70 2.65 2ywhA1 GLU 383 H -0.02 0.01 -0.08 -0.55 8.60 7.97 2ywhA1 GLU 383 HA -0.02 0.11 0.71 -0.75 4.29 4.33 2ywhA1 GLU 383 HB2 -0.02 -0.03 0.03 -0.04 2.09 2.02 2ywhA1 GLU 383 HB3 -0.02 0.10 0.01 -0.04 1.99 2.04 2ywhA1 GLU 383 HG2 -0.01 -0.09 0.01 -0.04 2.34 2.20 2ywhA1 GLU 383 HG3 -0.01 0.02 0.00 -0.04 2.34 2.31 2ywhA1 VAL 384 H -0.03 0.08 0.14 -0.55 8.24 7.88 2ywhA1 VAL 384 HA -0.10 0.13 0.47 -0.75 4.13 3.88 2ywhA1 VAL 384 HB -0.02 -0.04 0.04 -0.04 2.12 2.06 2ywhA1 VAL 384 HG13 -0.03 0.00 -0.33 -0.04 0.97 0.57 2ywhA1 VAL 384 HG23 0.00 0.00 -0.03 -0.04 0.95 0.88 2ywhA1 ILE 385 H -0.10 0.68 0.38 -0.55 8.25 8.67 2ywhA1 ILE 385 HA -0.05 0.12 0.75 -0.75 4.18 4.24 2ywhA1 ILE 385 HB -0.07 0.03 0.08 -0.04 1.89 1.88 2ywhA1 ILE 385 HG12 -0.07 -0.01 -0.09 -0.04 1.49 1.29 2ywhA1 ILE 385 HG13 -0.05 0.02 -0.42 -0.04 1.21 0.72 2ywhA1 ILE 385 HG23 -0.12 0.10 0.11 -0.04 0.93 0.98 2ywhA1 ILE 385 HD13 -0.04 -0.02 0.04 -0.04 0.88 0.82 2ywhA1 GLU 386 H -0.04 0.18 0.14 -0.55 8.60 8.33 2ywhA1 GLU 386 HA -0.00 0.28 0.89 -0.75 4.29 4.70 2ywhA1 GLU 386 HB2 -0.04 -0.03 0.13 -0.04 2.09 2.11 2ywhA1 GLU 386 HB3 -0.03 0.00 -0.10 -0.04 1.99 1.82 2ywhA1 GLU 386 HG2 -0.07 0.03 -0.13 -0.04 2.34 2.13 2ywhA1 GLU 386 HG3 -0.05 0.01 -0.12 -0.04 2.34 2.14 2ywhA1 VAL 387 H 0.09 0.87 0.26 -0.55 8.24 8.91 2ywhA1 VAL 387 HA 0.01 0.12 0.82 -0.75 4.13 4.33 2ywhA1 VAL 387 HB 0.28 -0.04 0.07 -0.04 2.12 2.39 2ywhA1 VAL 387 HG13 0.20 -0.01 -0.37 -0.04 0.97 0.75 2ywhA1 VAL 387 HG23 -0.02 0.03 -0.25 -0.04 0.95 0.68 2ywhA1 ARG 388 H -0.09 0.18 0.09 -0.55 8.46 8.09 2ywhA1 ARG 388 HA -0.21 0.23 0.71 -0.75 4.34 4.31 2ywhA1 ARG 388 HB2 -1.20 -0.00 -0.08 -0.04 1.90 0.57 2ywhA1 ARG 388 HB3 -0.72 0.04 -0.13 -0.04 1.80 0.94 2ywhA1 ARG 388 HG2 -0.18 0.03 -0.00 -0.04 1.67 1.47 2ywhA1 ARG 388 HG3 -0.23 -0.01 -0.11 -0.04 1.67 1.27 2ywhA1 ARG 388 HD2 -0.13 0.02 -0.08 -0.04 3.22 3.00 2ywhA1 ARG 388 HD3 -0.29 -0.00 -0.13 -0.04 3.22 2.75 2ywhA1 ASN 389 H -0.01 0.07 -0.08 -0.55 8.53 7.96 2ywhA1 ASN 389 HA 0.06 0.29 0.74 -0.75 4.76 5.10 2ywhA1 ASN 389 HB2 0.01 0.09 -0.16 -0.04 2.88 2.78 2ywhA1 ASN 389 HB3 0.02 -0.04 0.06 -0.04 2.79 2.78 2ywhA1 ASN 389 HD21 0.06 0.03 -0.09 -0.04 7.03 6.99 2ywhA1 ASN 389 HD22 0.04 0.05 -0.06 -0.04 7.74 7.72 2ywhA1 PRO 390 HA 0.11 0.03 0.24 -0.51 4.44 4.30 2ywhA1 PRO 390 HB2 0.07 0.17 -0.10 -0.04 2.28 2.38 2ywhA1 PRO 390 HB3 0.01 -0.06 -0.20 -0.04 2.02 1.73 2ywhA1 PRO 390 HG2 0.12 0.19 0.04 -0.04 2.03 2.33 2ywhA1 PRO 390 HG3 0.13 -0.02 -0.01 -0.04 2.03 2.09 2ywhA1 PRO 390 HD2 0.10 0.12 0.11 -0.04 3.68 3.97 2ywhA1 PRO 390 HD3 0.12 0.24 -0.02 -0.04 3.65 3.94 2ywhA1 MET 391 H 0.07 0.09 -0.42 -0.55 8.47 7.67 2ywhA1 MET 391 HA 0.04 0.05 0.31 -0.75 4.52 4.16 2ywhA1 MET 391 HB2 0.05 -0.04 -0.06 -0.04 2.15 2.06 2ywhA1 MET 391 HB3 0.04 0.01 -0.07 -0.04 2.03 1.97 2ywhA1 MET 391 HG2 0.04 -0.10 -0.07 -0.04 2.63 2.45 2ywhA1 MET 391 HG3 0.07 0.10 -0.13 -0.04 2.56 2.56 2ywhA1 MET 391 HE3 0.04 0.05 -0.00 -0.04 2.10 2.14 2ywhA1 ASP 392 H 0.06 0.44 -0.31 -0.55 8.40 8.05 2ywhA1 ASP 392 HA 0.02 0.08 0.46 -0.75 4.63 4.43 2ywhA1 ASP 392 HB2 0.03 0.00 0.01 -0.04 2.71 2.71 2ywhA1 ASP 392 HB3 0.00 -0.02 0.05 -0.04 2.70 2.69 2ywhA1 PHE 393 H 0.18 0.46 -0.43 -0.55 8.34 8.00 2ywhA1 PHE 393 HA -0.04 -0.00 0.36 -0.75 4.62 4.18 2ywhA1 PHE 393 HB2 -0.05 -0.09 0.01 -0.04 3.15 2.98 2ywhA1 PHE 393 HB3 -0.07 0.05 -0.04 -0.04 3.06 2.97 2ywhA1 PHE 393 HD2 -0.10 0.08 -0.23 -0.04 7.28 6.99 2ywhA1 PHE 393 HE2 -0.18 -0.03 -0.12 -0.04 7.38 7.01 2ywhA1 PHE 393 HZ -0.14 0.04 -0.16 -0.04 7.32 7.02 2ywhA1 PRO 394 HA -0.04 -0.01 0.36 -0.51 4.44 4.24 2ywhA1 PRO 394 HB2 -0.19 0.02 -0.07 -0.04 2.28 2.00 2ywhA1 PRO 394 HB3 -0.10 -0.05 0.02 -0.04 2.02 1.85 2ywhA1 PRO 394 HG2 -0.29 -0.00 -0.02 -0.04 2.03 1.67 2ywhA1 PRO 394 HG3 -0.17 0.08 0.05 -0.04 2.03 1.94 2ywhA1 PRO 394 HD2 -1.07 0.04 0.09 -0.04 3.68 2.70 2ywhA1 PRO 394 HD3 -0.38 0.20 0.20 -0.04 3.65 3.62 2ywhA1 ASP 395 H 0.01 0.11 0.15 -0.55 8.40 8.12 2ywhA1 ASP 395 HA 0.04 0.15 0.47 -0.75 4.63 4.54 2ywhA1 ASP 395 HB2 0.00 -0.05 0.06 -0.04 2.71 2.68 2ywhA1 ASP 395 HB3 0.00 -0.05 0.04 -0.04 2.70 2.65 2ywhA1 ASN 396 H -0.01 0.07 -0.12 -0.55 8.53 7.92 2ywhA1 ASN 396 HA -0.00 0.13 0.68 -0.75 4.76 4.82 2ywhA1 ASN 396 HB2 -0.00 0.05 0.08 -0.04 2.88 2.97 2ywhA1 ASN 396 HB3 -0.01 -0.01 0.17 -0.04 2.79 2.91 2ywhA1 ASN 396 HD21 0.01 0.04 -0.00 -0.04 7.03 7.04 2ywhA1 ASN 396 HD22 0.00 0.03 0.00 -0.04 7.74 7.74 2ywhA1 ALA 397 H 0.01 0.30 0.15 -0.55 8.40 8.31 2ywhA1 ALA 397 HA 0.02 0.13 0.33 -0.75 4.34 4.06 2ywhA1 ALA 397 HB3 0.01 0.03 0.10 -0.04 1.41 1.50 2ywhA1 GLY 398 H -0.01 0.01 -0.33 -0.55 8.43 7.56 2ywhA1 GLY 398 HA2 -0.02 0.15 0.39 -0.51 4.01 4.02 2ywhA1 GLY 398 HA3 -0.01 -0.00 0.26 -0.51 4.01 3.75 2ywhA1 LEU 399 H -0.03 0.31 -0.35 -0.55 8.37 7.75 2ywhA1 LEU 399 HA -0.09 0.11 0.52 -0.75 4.35 4.13 2ywhA1 LEU 399 HB2 -0.01 -0.06 0.08 -0.04 1.64 1.61 2ywhA1 LEU 399 HB3 -0.06 0.12 0.05 -0.04 1.64 1.71 2ywhA1 LEU 399 HG -0.07 -0.14 0.11 -0.04 1.64 1.50 2ywhA1 LEU 399 HD13 0.09 0.01 0.04 -0.04 0.93 1.04 2ywhA1 LEU 399 HD23 0.03 0.01 0.01 -0.04 0.89 0.90 2ywhA1 ILE 400 H -0.07 0.32 -0.44 -0.55 8.25 7.52 2ywhA1 ILE 400 HA -0.16 0.03 0.78 -0.75 4.18 4.07 2ywhA1 ILE 400 HB -0.05 0.13 0.14 -0.04 1.89 2.08 2ywhA1 ILE 400 HG12 -0.23 -0.04 -0.11 -0.04 1.49 1.07 2ywhA1 ILE 400 HG13 -0.10 0.00 -0.04 -0.04 1.21 1.03 2ywhA1 ILE 400 HG23 -0.10 -0.01 -0.19 -0.04 0.93 0.59 2ywhA1 ILE 400 HD13 -0.14 0.01 -0.07 -0.04 0.88 0.63 2ywhA1 GLU 401 H -0.20 0.56 0.50 -0.55 8.60 8.92 2ywhA1 GLU 401 HA -0.05 0.08 0.56 -0.75 4.29 4.13 2ywhA1 GLU 401 HB2 -0.25 0.06 -0.02 -0.04 2.09 1.83 2ywhA1 GLU 401 HB3 -0.01 -0.04 -0.02 -0.04 1.99 1.87 2ywhA1 GLU 401 HG2 -0.09 -0.00 -0.02 -0.04 2.34 2.18 2ywhA1 GLU 401 HG3 -0.17 -0.08 -0.11 -0.04 2.34 1.94 2ywhA1 TYR 402 H -0.24 0.40 0.25 -0.55 8.29 8.14 2ywhA1 TYR 402 HA 0.00 0.10 0.33 -0.75 4.56 4.24 2ywhA1 TYR 402 HB2 0.02 -0.05 0.17 -0.04 3.06 3.16 2ywhA1 TYR 402 HB3 -0.00 0.29 0.05 -0.04 2.98 3.28 2ywhA1 TYR 402 HD2 0.01 0.04 -0.39 -0.04 7.15 6.77 2ywhA1 TYR 402 HE2 0.00 0.00 -0.14 -0.04 6.85 6.68 2ywhA1 VAL 403 H 0.27 0.34 0.29 -0.55 8.24 8.60 2ywhA1 VAL 403 HA 0.20 0.35 0.96 -0.75 4.13 4.88 2ywhA1 VAL 403 HB 0.08 0.01 0.06 -0.04 2.12 2.24 2ywhA1 VAL 403 HG13 0.17 0.01 -0.01 -0.04 0.97 1.10 2ywhA1 VAL 403 HG23 0.28 -0.02 -0.15 -0.04 0.95 1.02 2ywhA1 GLU 404 H 0.32 0.63 0.39 -0.55 8.60 9.40 2ywhA1 GLU 404 HA 0.27 0.18 1.00 -0.75 4.29 4.99 2ywhA1 GLU 404 HB2 0.38 -0.04 -0.04 -0.04 2.09 2.35 2ywhA1 GLU 404 HB3 0.34 -0.02 -0.27 -0.04 1.99 2.00 2ywhA1 GLU 404 HG2 0.10 -0.00 -0.25 -0.04 2.34 2.15 2ywhA1 GLU 404 HG3 0.34 -0.04 -0.26 -0.04 2.34 2.34 2ywhA1 GLU 405 H 0.30 0.62 0.36 -0.55 8.60 9.34 2ywhA1 GLU 405 HA 0.16 0.22 0.90 -0.75 4.29 4.81 2ywhA1 GLU 405 HB2 -0.02 -0.01 0.08 -0.04 2.09 2.10 2ywhA1 GLU 405 HB3 0.40 -0.01 -0.15 -0.04 1.99 2.19 2ywhA1 GLU 405 HG2 0.30 0.07 0.02 -0.04 2.34 2.69 2ywhA1 GLU 405 HG3 0.07 0.04 -0.19 -0.04 2.34 2.22 2ywhA1 PRO 406 HA -0.41 0.20 0.58 -0.51 4.44 4.30 2ywhA1 PRO 406 HB2 0.06 0.01 0.05 -0.04 2.28 2.36 2ywhA1 PRO 406 HB3 -0.43 0.08 0.11 -0.04 2.02 1.73 2ywhA1 PRO 406 HG2 -0.21 -0.18 0.18 -0.04 2.03 1.78 2ywhA1 PRO 406 HG3 -0.17 0.08 0.16 -0.04 2.03 2.06 2ywhA1 PRO 406 HD2 -0.30 0.00 0.24 -0.04 3.68 3.58 2ywhA1 PRO 406 HD3 -0.32 0.44 0.26 -0.04 3.65 3.98 2ywhA1 PHE 407 H 0.02 0.72 0.44 -0.55 8.34 8.96 2ywhA1 PHE 407 HA -0.09 0.11 1.05 -0.75 4.62 4.93 2ywhA1 PHE 407 HB2 -0.14 0.15 0.04 -0.04 3.15 3.16 2ywhA1 PHE 407 HB3 -0.10 0.00 -0.05 -0.04 3.06 2.87 2ywhA1 PHE 407 HD2 -0.06 0.04 -0.24 -0.04 7.28 6.98 2ywhA1 PHE 407 HE2 0.01 0.08 -0.10 -0.04 7.38 7.32 2ywhA1 PHE 407 HZ 0.03 -0.01 -0.05 -0.04 7.32 7.25 2ywhA1 VAL 408 H -0.01 0.68 0.36 -0.55 8.24 8.71 2ywhA1 VAL 408 HA 0.05 0.15 0.96 -0.75 4.13 4.54 2ywhA1 VAL 408 HB 0.15 -0.04 -0.17 -0.04 2.12 2.01 2ywhA1 VAL 408 HG13 0.06 -0.03 -0.33 -0.04 0.97 0.63 2ywhA1 VAL 408 HG23 -0.27 0.01 -0.19 -0.04 0.95 0.46 2ywhA1 LEU 409 H 0.10 0.66 0.32 -0.55 8.37 8.91 2ywhA1 LEU 409 HA 0.07 0.23 0.93 -0.75 4.35 4.82 2ywhA1 LEU 409 HB2 0.04 0.04 0.06 -0.04 1.64 1.73 2ywhA1 LEU 409 HB3 0.08 -0.03 0.21 -0.04 1.64 1.86 2ywhA1 LEU 409 HG 0.08 -0.04 -0.32 -0.04 1.64 1.31 2ywhA1 LEU 409 HD13 0.03 0.04 -0.10 -0.04 0.93 0.86 2ywhA1 LEU 409 HD23 0.04 0.01 -0.07 -0.04 0.89 0.82 2ywhA1 VAL 410 H 0.09 0.94 0.40 -0.55 8.24 9.13 2ywhA1 VAL 410 HA 0.22 0.21 1.18 -0.75 4.13 4.98 2ywhA1 VAL 410 HB 0.08 -0.05 0.07 -0.04 2.12 2.17 2ywhA1 VAL 410 HG13 0.18 -0.00 -0.19 -0.04 0.97 0.91 2ywhA1 VAL 410 HG23 -0.10 0.01 -0.17 -0.04 0.95 0.65 2ywhA1 THR 411 H 0.19 0.71 0.42 -0.55 8.28 9.05 2ywhA1 THR 411 HA -0.06 0.40 1.07 -0.75 4.39 5.05 2ywhA1 THR 411 HB 0.17 0.00 0.01 -0.04 4.32 4.46 2ywhA1 THR 411 HG23 0.16 0.01 -0.12 -0.04 1.22 1.24 2ywhA1 ILE 412 H -0.15 0.65 0.39 -0.55 8.25 8.59 2ywhA1 ILE 412 HA 0.17 0.25 1.20 -0.75 4.18 5.04 2ywhA1 ILE 412 HB 0.05 -0.06 0.02 -0.04 1.89 1.85 2ywhA1 ILE 412 HG12 0.23 0.01 -0.22 -0.04 1.49 1.47 2ywhA1 ILE 412 HG13 0.14 -0.05 -0.67 -0.04 1.21 0.59 2ywhA1 ILE 412 HG23 0.09 0.01 -0.21 -0.04 0.93 0.77 2ywhA1 ILE 412 HD13 0.08 -0.00 -0.20 -0.04 0.88 0.71 2ywhA1 ILE 413 H 0.12 0.66 0.39 -0.55 8.25 8.87 2ywhA1 ILE 413 HA 0.11 0.38 1.14 -0.75 4.18 5.05 2ywhA1 ILE 413 HB 0.09 -0.21 0.16 -0.04 1.89 1.89 2ywhA1 ILE 413 HG12 0.28 0.11 -0.07 -0.04 1.49 1.76 2ywhA1 ILE 413 HG13 0.21 -0.11 -0.39 -0.04 1.21 0.88 2ywhA1 ILE 413 HG23 0.08 0.06 -0.10 -0.04 0.93 0.93 2ywhA1 ILE 413 HD13 0.14 -0.05 -0.48 -0.04 0.88 0.44 2ywhA1 THR 414 H 0.08 0.63 0.32 -0.55 8.28 8.76 2ywhA1 THR 414 HA 0.12 0.20 0.73 -0.75 4.39 4.69 2ywhA1 THR 414 HB 0.10 -0.01 -0.17 -0.04 4.32 4.20 2ywhA1 THR 414 HG23 0.07 -0.01 -0.21 -0.04 1.22 1.03 2ywhA1 PRO 415 HA 0.04 0.31 0.73 -0.51 4.44 5.00 2ywhA1 PRO 415 HB2 0.05 -0.11 0.13 -0.04 2.28 2.30 2ywhA1 PRO 415 HB3 -0.04 0.08 0.18 -0.04 2.02 2.20 2ywhA1 PRO 415 HG2 0.16 0.08 0.10 -0.04 2.03 2.33 2ywhA1 PRO 415 HG3 0.02 0.11 0.08 -0.04 2.03 2.20 2ywhA1 PRO 415 HD2 0.37 0.06 0.18 -0.04 3.68 4.25 2ywhA1 PRO 415 HD3 0.17 0.26 0.08 -0.04 3.65 4.12 2ywhA1 LYS 416 H 0.03 0.70 0.26 -0.55 8.42 8.86 2ywhA1 LYS 416 HA 0.06 0.02 0.27 -0.75 4.32 3.92 2ywhA1 LYS 416 HB2 0.13 0.00 0.05 -0.04 1.87 2.01 2ywhA1 LYS 416 HB3 0.14 0.01 -0.05 -0.04 1.79 1.86 2ywhA1 LYS 416 HG2 -0.01 -0.04 0.13 -0.04 1.46 1.50 2ywhA1 LYS 416 HG3 -0.01 0.00 -0.21 -0.04 1.46 1.20 2ywhA1 LYS 416 HD2 0.04 -0.03 0.02 -0.04 1.69 1.68 2ywhA1 LYS 416 HD3 0.05 0.22 0.18 -0.04 1.68 2.09 2ywhA1 LYS 416 HE2 -0.02 -0.05 0.05 -0.04 2.99 2.93 2ywhA1 LYS 416 HE3 -0.02 -0.04 0.00 -0.04 2.99 2.90 2ywhA1 GLU 417 H -0.15 0.10 -0.34 -0.55 8.60 7.66 2ywhA1 GLU 417 HA -0.13 0.07 0.39 -0.75 4.29 3.86 2ywhA1 GLU 417 HB2 -0.46 0.04 0.03 -0.04 2.09 1.66 2ywhA1 GLU 417 HB3 -0.24 -0.00 0.09 -0.04 1.99 1.81 2ywhA1 GLU 417 HG2 -0.89 -0.01 -0.03 -0.04 2.34 1.37 2ywhA1 GLU 417 HG3 -0.84 0.06 -0.02 -0.04 2.34 1.50 2ywhA1 TYR 418 H -0.09 0.43 -0.26 -0.55 8.29 7.82 2ywhA1 TYR 418 HA 0.02 0.23 0.90 -0.75 4.56 4.95 2ywhA1 TYR 418 HB2 0.03 0.02 0.01 -0.04 3.06 3.08 2ywhA1 TYR 418 HB3 0.01 0.00 0.09 -0.04 2.98 3.04 2ywhA1 TYR 418 HD2 0.05 0.02 0.07 -0.04 7.15 7.25 2ywhA1 TYR 418 HE2 0.12 0.00 -0.00 -0.04 6.85 6.93 2ywhA1 VAL 419 H 0.06 0.36 -0.24 -0.55 8.24 7.87 2ywhA1 VAL 419 HA 0.07 0.00 0.26 -0.75 4.13 3.70 2ywhA1 VAL 419 HB 0.04 0.00 0.05 -0.04 2.12 2.17 2ywhA1 VAL 419 HG13 0.05 0.13 0.06 -0.04 0.97 1.17 2ywhA1 VAL 419 HG23 0.03 -0.01 -0.13 -0.04 0.95 0.80 2ywhA1 GLY 420 H 0.04 0.20 -0.24 -0.55 8.43 7.88 2ywhA1 GLY 420 HA2 0.04 0.01 0.33 -0.51 4.01 3.88 2ywhA1 GLY 420 HA3 0.03 0.08 0.25 -0.51 4.01 3.87 2ywhA1 PRO 421 HA 0.01 0.03 0.45 -0.51 4.44 4.42 2ywhA1 PRO 421 HB2 0.05 0.10 0.04 -0.04 2.28 2.43 2ywhA1 PRO 421 HB3 0.02 0.00 0.08 -0.04 2.02 2.08 2ywhA1 PRO 421 HG2 0.13 0.10 0.11 -0.04 2.03 2.33 2ywhA1 PRO 421 HG3 0.05 -0.00 0.05 -0.04 2.03 2.09 2ywhA1 PRO 421 HD2 0.10 0.23 -0.15 -0.04 3.68 3.83 2ywhA1 PRO 421 HD3 0.05 0.04 0.06 -0.04 3.65 3.76 2ywhA1 ILE 422 H 0.03 0.59 -0.25 -0.55 8.25 8.08 2ywhA1 ILE 422 HA -0.08 0.01 0.40 -0.75 4.18 3.76 2ywhA1 ILE 422 HB 0.02 0.12 0.07 -0.04 1.89 2.06 2ywhA1 ILE 422 HG12 -0.08 -0.04 -0.06 -0.04 1.49 1.27 2ywhA1 ILE 422 HG13 0.03 0.18 -0.05 -0.04 1.21 1.33 2ywhA1 ILE 422 HG23 -0.05 -0.03 -0.20 -0.04 0.93 0.62 2ywhA1 ILE 422 HD13 0.03 -0.03 -0.16 -0.04 0.88 0.69 2ywhA1 ILE 423 H 0.02 0.77 -0.00 -0.55 8.25 8.48 2ywhA1 ILE 423 HA -0.03 -0.03 0.32 -0.75 4.18 3.69 2ywhA1 ILE 423 HB 0.05 0.13 0.16 -0.04 1.89 2.19 2ywhA1 ILE 423 HG12 0.21 -0.06 0.00 -0.04 1.49 1.61 2ywhA1 ILE 423 HG13 0.08 0.10 0.04 -0.04 1.21 1.40 2ywhA1 ILE 423 HG23 0.10 -0.02 -0.16 -0.04 0.93 0.82 2ywhA1 ILE 423 HD13 0.07 -0.02 -0.10 -0.04 0.88 0.78 2ywhA1 GLN 424 H -0.00 0.55 -0.24 -0.55 8.47 8.24 2ywhA1 GLN 424 HA -0.00 -0.01 0.38 -0.75 4.36 3.98 2ywhA1 GLN 424 HB2 -0.01 0.12 0.12 -0.04 2.15 2.34 2ywhA1 GLN 424 HB3 -0.01 -0.05 0.03 -0.04 2.02 1.96 2ywhA1 GLN 424 HG2 0.01 -0.05 0.01 -0.04 2.40 2.33 2ywhA1 GLN 424 HG3 0.02 0.11 0.07 -0.04 2.39 2.55 2ywhA1 GLN 424 HE21 0.02 -0.04 -0.09 -0.04 6.97 6.81 2ywhA1 GLN 424 HE22 0.02 0.01 -0.07 -0.04 7.69 7.61 2ywhA1 LEU 425 H -0.05 0.45 -0.30 -0.55 8.37 7.91 2ywhA1 LEU 425 HA -0.04 0.01 0.45 -0.75 4.35 4.01 2ywhA1 LEU 425 HB2 -0.09 0.00 0.07 -0.04 1.64 1.58 2ywhA1 LEU 425 HB3 -0.10 0.14 0.21 -0.04 1.64 1.85 2ywhA1 LEU 425 HG 0.02 -0.00 -0.36 -0.04 1.64 1.26 2ywhA1 LEU 425 HD13 -0.06 -0.01 -0.01 -0.04 0.93 0.80 2ywhA1 LEU 425 HD23 -0.44 -0.01 -0.11 -0.04 0.89 0.29 2ywhA1 CYS 426 H -0.14 0.72 -0.04 -0.55 8.50 8.49 2ywhA1 CYS 426 HA -0.10 0.01 0.33 -0.75 4.58 4.07 2ywhA1 CYS 426 HB2 -0.70 0.14 0.09 -0.04 2.97 2.46 2ywhA1 CYS 426 HB3 -1.00 -0.08 -0.12 -0.04 2.97 1.73 2ywhA1 GLN 427 H -0.06 0.57 -0.14 -0.55 8.47 8.29 2ywhA1 GLN 427 HA 0.03 0.05 0.56 -0.75 4.36 4.25 2ywhA1 GLN 427 HB2 0.04 -0.04 0.08 -0.04 2.15 2.18 2ywhA1 GLN 427 HB3 0.09 0.01 0.08 -0.04 2.02 2.16 2ywhA1 GLN 427 HG2 0.02 0.23 0.08 -0.04 2.40 2.68 2ywhA1 GLN 427 HG3 0.01 0.07 -0.01 -0.04 2.39 2.42 2ywhA1 GLN 427 HE21 0.02 -0.04 -0.03 -0.04 6.97 6.89 2ywhA1 GLN 427 HE22 0.01 0.03 -0.02 -0.04 7.69 7.67 2ywhA1 GLU 428 H -0.02 0.42 -0.33 -0.55 8.60 8.12 2ywhA1 GLU 428 HA -0.01 -0.01 0.44 -0.75 4.29 3.95 2ywhA1 GLU 428 HB2 -0.02 0.04 0.17 -0.04 2.09 2.23 2ywhA1 GLU 428 HB3 -0.02 0.19 0.20 -0.04 1.99 2.32 2ywhA1 GLU 428 HG2 -0.02 -0.03 -0.14 -0.04 2.34 2.12 2ywhA1 GLU 428 HG3 -0.03 -0.06 0.06 -0.04 2.34 2.28 2ywhA1 LYS 429 H -0.02 0.37 -0.46 -0.55 8.42 7.76 2ywhA1 LYS 429 HA 0.01 0.10 0.72 -0.75 4.32 4.39 2ywhA1 LYS 429 HB2 -0.02 0.07 0.09 -0.04 1.87 1.96 2ywhA1 LYS 429 HB3 -0.05 -0.11 0.13 -0.04 1.79 1.72 2ywhA1 LYS 429 HG2 0.03 -0.02 -0.07 -0.04 1.46 1.36 2ywhA1 LYS 429 HG3 0.03 0.07 -0.07 -0.04 1.46 1.45 2ywhA1 LYS 429 HD2 0.26 -0.08 -0.07 -0.04 1.69 1.77 2ywhA1 LYS 429 HD3 0.08 -0.01 -0.08 -0.04 1.68 1.63 2ywhA1 LYS 429 HE2 0.03 -0.08 -0.05 -0.04 2.99 2.85 2ywhA1 LYS 429 HE3 0.12 0.01 -0.03 -0.04 2.99 3.05 2ywhA1 ARG 430 H -0.01 0.42 -0.66 -0.55 8.46 7.65 2ywhA1 ARG 430 HA -0.00 0.06 0.30 -0.75 4.34 3.95 2ywhA1 ARG 430 HB2 -0.02 0.11 -0.00 -0.04 1.90 1.94 2ywhA1 ARG 430 HB3 0.01 -0.05 0.20 -0.04 1.80 1.92 2ywhA1 ARG 430 HG2 -0.10 0.05 0.02 -0.04 1.67 1.60 2ywhA1 ARG 430 HG3 -0.03 0.02 -0.19 -0.04 1.67 1.43 2ywhA1 ARG 430 HD2 -0.15 0.00 0.02 -0.04 3.22 3.05 2ywhA1 ARG 430 HD3 -0.34 -0.10 -0.00 -0.04 3.22 2.74 2ywhA1 GLY 431 H 0.02 0.34 -0.07 -0.55 8.43 8.18 2ywhA1 GLY 431 HA2 0.12 0.28 0.75 -0.51 4.01 4.65 2ywhA1 GLY 431 HA3 0.10 -0.07 0.10 -0.51 4.01 3.63 2ywhA1 ILE 432 H 0.19 0.58 0.31 -0.55 8.25 8.78 2ywhA1 ILE 432 HA 0.07 0.13 0.86 -0.75 4.18 4.49 2ywhA1 ILE 432 HB 0.03 -0.09 0.24 -0.04 1.89 2.03 2ywhA1 ILE 432 HG12 0.04 0.01 -0.06 -0.04 1.49 1.44 2ywhA1 ILE 432 HG13 0.10 0.09 -0.12 -0.04 1.21 1.24 2ywhA1 ILE 432 HG23 -0.03 0.03 -0.11 -0.04 0.93 0.77 2ywhA1 ILE 432 HD13 -0.01 -0.01 -0.00 -0.04 0.88 0.81 2ywhA1 GLN 433 H -0.12 0.15 0.10 -0.55 8.47 8.06 2ywhA1 GLN 433 HA -1.28 0.12 0.66 -0.75 4.36 3.10 2ywhA1 GLN 433 HB2 -0.57 -0.01 0.09 -0.04 2.15 1.61 2ywhA1 GLN 433 HB3 -0.23 -0.00 0.11 -0.04 2.02 1.86 2ywhA1 GLN 433 HG2 -0.26 -0.03 -0.23 -0.04 2.40 1.84 2ywhA1 GLN 433 HG3 -0.60 0.08 0.13 -0.04 2.39 1.97 2ywhA1 GLN 433 HE21 -0.03 -0.02 -0.08 -0.04 6.97 6.80 2ywhA1 GLN 433 HE22 -0.08 -0.01 -0.19 -0.04 7.69 7.37 2ywhA1 LYS 434 H -0.33 0.60 0.44 -0.55 8.42 8.58 2ywhA1 LYS 434 HA -0.10 0.21 0.96 -0.75 4.32 4.63 2ywhA1 LYS 434 HB2 -0.09 -0.04 -0.05 -0.04 1.87 1.65 2ywhA1 LYS 434 HB3 -0.05 -0.01 0.00 -0.04 1.79 1.68 2ywhA1 LYS 434 HG2 -0.08 0.07 -0.25 -0.04 1.46 1.16 2ywhA1 LYS 434 HG3 -0.05 -0.04 -0.08 -0.04 1.46 1.26 2ywhA1 LYS 434 HD2 -0.05 -0.02 0.04 -0.04 1.69 1.62 2ywhA1 LYS 434 HD3 -0.06 0.11 0.04 -0.04 1.68 1.72 2ywhA1 LYS 434 HE2 -0.05 -0.00 -0.05 -0.04 2.99 2.85 2ywhA1 LYS 434 HE3 -0.05 -0.02 -0.03 -0.04 2.99 2.86 2ywhA1 ASN 435 H -0.18 0.25 0.33 -0.55 8.53 8.38 2ywhA1 ASN 435 HA -0.03 0.12 0.56 -0.75 4.76 4.66 2ywhA1 ASN 435 HB2 0.01 0.19 -0.28 -0.04 2.88 2.76 2ywhA1 ASN 435 HB3 0.04 -0.09 -0.13 -0.04 2.79 2.56 2ywhA1 ASN 435 HD21 0.06 0.04 -0.02 -0.04 7.03 7.06 2ywhA1 ASN 435 HD22 0.02 0.07 0.14 -0.04 7.74 7.93 2ywhA1 MET 436 H 0.02 0.30 0.15 -0.55 8.47 8.40 2ywhA1 MET 436 HA -0.02 0.33 0.89 -0.75 4.52 4.97 2ywhA1 MET 436 HB2 -0.05 0.01 -0.13 -0.04 2.15 1.94 2ywhA1 MET 436 HB3 -0.03 -0.02 0.06 -0.04 2.03 2.00 2ywhA1 MET 436 HG2 -0.17 -0.01 -0.16 -0.04 2.63 2.26 2ywhA1 MET 436 HG3 -0.09 0.04 0.07 -0.04 2.56 2.54 2ywhA1 MET 436 HE3 -0.05 -0.01 -0.07 -0.04 2.10 1.93 2ywhA1 THR 437 H 0.05 0.68 0.41 -0.55 8.28 8.87 2ywhA1 THR 437 HA 0.02 0.16 0.76 -0.75 4.39 4.58 2ywhA1 THR 437 HB 0.07 0.05 0.09 -0.04 4.32 4.48 2ywhA1 THR 437 HG23 0.10 0.01 -0.27 -0.04 1.22 1.03 2ywhA1 TYR 438 H 0.21 0.21 0.17 -0.55 8.29 8.33 2ywhA1 TYR 438 HA 0.07 0.25 1.14 -0.75 4.56 5.26 2ywhA1 TYR 438 HB2 0.03 -0.03 0.14 -0.04 3.06 3.16 2ywhA1 TYR 438 HB3 0.02 0.20 0.05 -0.04 2.98 3.21 2ywhA1 TYR 438 HD2 0.03 0.02 -0.07 -0.04 7.15 7.09 2ywhA1 TYR 438 HE2 0.02 -0.00 -0.07 -0.04 6.85 6.75 2ywhA1 LEU 439 H 0.11 0.56 0.23 -0.55 8.37 8.72 2ywhA1 LEU 439 HA 0.04 0.13 0.49 -0.75 4.35 4.25 2ywhA1 LEU 439 HB2 0.06 -0.05 -0.04 -0.04 1.64 1.57 2ywhA1 LEU 439 HB3 0.03 -0.04 0.04 -0.04 1.64 1.63 2ywhA1 LEU 439 HG 0.12 0.01 -0.25 -0.04 1.64 1.48 2ywhA1 LEU 439 HD13 0.09 -0.01 -0.13 -0.04 0.93 0.84 2ywhA1 LEU 439 HD23 -0.02 0.01 -0.17 -0.04 0.89 0.67 2ywhA1 ASP 440 H 0.13 0.41 0.02 -0.55 8.40 8.42 2ywhA1 ASP 440 HA 0.04 0.17 0.28 -0.75 4.63 4.36 2ywhA1 ASP 440 HB2 0.01 0.03 0.17 -0.04 2.71 2.88 2ywhA1 ASP 440 HB3 0.02 0.24 0.10 -0.04 2.70 3.02 2ywhA1 PRO 441 HA -0.05 0.12 0.43 -0.51 4.44 4.43 2ywhA1 PRO 441 HB2 -0.03 0.04 0.05 -0.04 2.28 2.30 2ywhA1 PRO 441 HB3 -0.04 0.05 0.13 -0.04 2.02 2.12 2ywhA1 PRO 441 HG2 -0.01 0.00 0.03 -0.04 2.03 2.01 2ywhA1 PRO 441 HG3 -0.02 0.07 0.07 -0.04 2.03 2.11 2ywhA1 PRO 441 HD2 0.01 0.10 0.20 -0.04 3.68 3.94 2ywhA1 PRO 441 HD3 -0.01 0.18 0.17 -0.04 3.65 3.96 2ywhA1 ASN 442 H 0.04 0.03 -0.44 -0.55 8.53 7.61 2ywhA1 ASN 442 HA 0.05 0.25 1.02 -0.75 4.76 5.33 2ywhA1 ASN 442 HB2 -0.00 0.04 0.01 -0.04 2.88 2.88 2ywhA1 ASN 442 HB3 -0.01 -0.05 0.19 -0.04 2.79 2.87 2ywhA1 ASN 442 HD21 -0.02 0.04 -0.06 -0.04 7.03 6.94 2ywhA1 ASN 442 HD22 -0.02 0.01 -0.04 -0.04 7.74 7.65 2ywhA1 THR 443 H 0.12 0.36 -0.06 -0.55 8.28 8.15 2ywhA1 THR 443 HA 0.07 0.25 1.17 -0.75 4.39 5.13 2ywhA1 THR 443 HB 0.07 -0.12 0.02 -0.04 4.32 4.25 2ywhA1 THR 443 HG23 0.07 0.02 -0.19 -0.04 1.22 1.08 2ywhA1 VAL 444 H 0.06 0.83 0.35 -0.55 8.24 8.92 2ywhA1 VAL 444 HA -0.13 0.25 1.19 -0.75 4.13 4.69 2ywhA1 VAL 444 HB -0.02 -0.01 0.02 -0.04 2.12 2.08 2ywhA1 VAL 444 HG13 -0.18 0.00 -0.14 -0.04 0.97 0.61 2ywhA1 VAL 444 HG23 -0.22 -0.02 -0.14 -0.04 0.95 0.53 2ywhA1 TYR 445 H 0.02 1.13 0.54 -0.55 8.29 9.44 2ywhA1 TYR 445 HA 0.03 0.28 1.07 -0.75 4.56 5.18 2ywhA1 TYR 445 HB2 0.03 -0.04 -0.05 -0.04 3.06 2.96 2ywhA1 TYR 445 HB3 -0.01 -0.03 0.08 -0.04 2.98 2.98 2ywhA1 TYR 445 HD2 0.04 -0.07 -0.18 -0.04 7.15 6.90 2ywhA1 TYR 445 HE2 0.07 -0.04 -0.18 -0.04 6.85 6.66 2ywhA1 LEU 446 H -0.39 0.60 0.41 -0.55 8.37 8.44 2ywhA1 LEU 446 HA -0.19 0.29 1.06 -0.75 4.35 4.76 2ywhA1 LEU 446 HB2 0.02 -0.06 0.03 -0.04 1.64 1.59 2ywhA1 LEU 446 HB3 0.14 0.03 0.04 -0.04 1.64 1.81 2ywhA1 LEU 446 HG -0.02 -0.07 -0.49 -0.04 1.64 1.02 2ywhA1 LEU 446 HD13 0.10 -0.01 -0.13 -0.04 0.93 0.85 2ywhA1 LEU 446 HD23 0.02 0.02 0.08 -0.04 0.89 0.97 2ywhA1 GLU 447 H -0.17 0.54 0.36 -0.55 8.60 8.78 2ywhA1 GLU 447 HA -0.07 0.40 1.04 -0.75 4.29 4.92 2ywhA1 GLU 447 HB2 -0.07 -0.10 0.09 -0.04 2.09 1.98 2ywhA1 GLU 447 HB3 -0.03 0.03 -0.03 -0.04 1.99 1.92 2ywhA1 GLU 447 HG2 -0.04 0.05 -0.07 -0.04 2.34 2.23 2ywhA1 GLU 447 HG3 -0.12 -0.06 -0.35 -0.04 2.34 1.77 2ywhA1 TYR 448 H 0.11 0.63 0.36 -0.55 8.29 8.84 2ywhA1 TYR 448 HA -0.01 0.26 0.96 -0.75 4.56 5.02 2ywhA1 TYR 448 HB2 -0.02 -0.02 -0.05 -0.04 3.06 2.93 2ywhA1 TYR 448 HB3 -0.03 0.04 -0.25 -0.04 2.98 2.71 2ywhA1 TYR 448 HD2 -0.02 -0.06 -0.48 -0.04 7.15 6.56 2ywhA1 TYR 448 HE2 -0.01 0.03 -0.18 -0.04 6.85 6.66 2ywhA1 GLU 449 H 0.08 0.61 0.32 -0.55 8.60 9.07 2ywhA1 GLU 449 HA 0.10 0.23 0.98 -0.75 4.29 4.85 2ywhA1 GLU 449 HB2 0.07 -0.03 0.23 -0.04 2.09 2.32 2ywhA1 GLU 449 HB3 0.11 0.02 0.05 -0.04 1.99 2.13 2ywhA1 GLU 449 HG2 0.01 -0.02 -0.06 -0.04 2.34 2.23 2ywhA1 GLU 449 HG3 -0.01 0.05 0.00 -0.04 2.34 2.34 2ywhA1 MET 450 H 0.06 0.58 0.34 -0.55 8.47 8.91 2ywhA1 MET 450 HA 0.03 0.35 0.92 -0.75 4.52 5.07 2ywhA1 MET 450 HB2 -0.21 -0.12 -0.10 -0.04 2.15 1.68 2ywhA1 MET 450 HB3 -0.23 0.16 -0.04 -0.04 2.03 1.88 2ywhA1 MET 450 HG2 -0.03 0.10 -0.20 -0.04 2.63 2.46 2ywhA1 MET 450 HG3 0.03 -0.15 -0.64 -0.04 2.56 1.76 2ywhA1 MET 450 HE3 -0.25 0.06 -0.08 -0.04 2.10 1.79 2ywhA1 PRO 451 HA -1.25 0.21 0.65 -0.51 4.44 3.54 2ywhA1 PRO 451 HB2 -0.29 -0.19 0.06 -0.04 2.28 1.81 2ywhA1 PRO 451 HB3 -0.55 0.06 0.09 -0.04 2.02 1.58 2ywhA1 PRO 451 HG2 -0.14 0.03 0.07 -0.04 2.03 1.95 2ywhA1 PRO 451 HG3 -0.48 0.08 0.07 -0.04 2.03 1.65 2ywhA1 PRO 451 HD2 -0.20 0.20 0.23 -0.04 3.68 3.87 2ywhA1 PRO 451 HD3 -0.09 0.39 0.23 -0.04 3.65 4.13 2ywhA1 LEU 452 H -0.35 0.68 0.30 -0.55 8.37 8.46 2ywhA1 LEU 452 HA -0.31 0.04 0.40 -0.75 4.35 3.72 2ywhA1 LEU 452 HB2 -0.15 0.03 -0.05 -0.04 1.64 1.43 2ywhA1 LEU 452 HB3 -0.17 0.07 0.08 -0.04 1.64 1.59 2ywhA1 LEU 452 HG -0.11 -0.03 -0.23 -0.04 1.64 1.23 2ywhA1 LEU 452 HD13 -0.25 -0.03 -0.06 -0.04 0.93 0.55 2ywhA1 LEU 452 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.77 2ywhA1 SER 453 H -0.20 0.18 -0.14 -0.55 8.46 7.74 2ywhA1 SER 453 HA -0.07 0.05 0.31 -0.75 4.49 4.02 2ywhA1 SER 453 HB2 0.02 0.09 0.04 -0.04 3.95 4.06 2ywhA1 SER 453 HB3 -0.07 -0.00 0.07 -0.04 3.93 3.89 2ywhA1 GLU 454 H -0.16 0.26 -0.56 -0.55 8.60 7.59 2ywhA1 GLU 454 HA 0.04 0.10 0.55 -0.75 4.29 4.23 2ywhA1 GLU 454 HB2 -0.17 0.18 0.08 -0.04 2.09 2.14 2ywhA1 GLU 454 HB3 -0.06 -0.01 0.05 -0.04 1.99 1.94 2ywhA1 GLU 454 HG2 -0.05 -0.19 -0.05 -0.04 2.34 2.01 2ywhA1 GLU 454 HG3 -0.06 0.27 -0.03 -0.04 2.34 2.47 2ywhA1 ILE 455 H -0.22 0.25 -0.19 -0.55 8.25 7.54 2ywhA1 ILE 455 HA -0.34 0.08 0.47 -0.75 4.18 3.63 2ywhA1 ILE 455 HB -0.36 0.08 0.09 -0.04 1.89 1.65 2ywhA1 ILE 455 HG12 -0.43 0.24 -0.08 -0.04 1.49 1.18 2ywhA1 ILE 455 HG13 -0.54 -0.06 -0.14 -0.04 1.21 0.43 2ywhA1 ILE 455 HG23 -0.38 -0.04 -0.15 -0.04 0.93 0.32 2ywhA1 ILE 455 HD13 -1.17 -0.00 -0.14 -0.04 0.88 -0.47 2ywhA1 ILE 456 H -0.07 0.48 -0.22 -0.55 8.25 7.89 2ywhA1 ILE 456 HA 0.05 0.01 0.57 -0.75 4.18 4.05 2ywhA1 ILE 456 HB 0.02 -0.06 0.08 -0.04 1.89 1.90 2ywhA1 ILE 456 HG12 -0.03 0.10 -0.05 -0.04 1.49 1.47 2ywhA1 ILE 456 HG13 0.01 0.12 -0.29 -0.04 1.21 1.01 2ywhA1 ILE 456 HG23 -0.02 0.01 -0.09 -0.04 0.93 0.79 2ywhA1 ILE 456 HD13 0.01 -0.03 -0.27 -0.04 0.88 0.56 2ywhA1 VAL 457 H 0.06 0.34 -0.68 -0.55 8.24 7.41 2ywhA1 VAL 457 HA 0.07 0.13 0.94 -0.75 4.13 4.51 2ywhA1 VAL 457 HB 0.11 0.02 0.06 -0.04 2.12 2.28 2ywhA1 VAL 457 HG13 0.08 0.01 -0.09 -0.04 0.97 0.93 2ywhA1 VAL 457 HG23 0.26 0.01 -0.05 -0.04 0.95 1.12 2ywhA1 ASP 458 H 0.06 0.18 0.05 -0.55 8.40 8.15 2ywhA1 ASP 458 HA 0.05 -0.08 0.30 -0.75 4.63 4.15 2ywhA1 ASP 458 HB2 -0.01 -0.05 0.15 -0.04 2.71 2.76 2ywhA1 ASP 458 HB3 0.01 0.03 -0.02 -0.04 2.70 2.68 2ywhA1 PHE 459 H 0.19 0.18 -0.58 -0.55 8.34 7.59 2ywhA1 PHE 459 HA -0.08 0.14 0.54 -0.75 4.62 4.46 2ywhA1 PHE 459 HB2 -0.09 0.26 0.10 -0.04 3.15 3.38 2ywhA1 PHE 459 HB3 -0.07 0.14 0.14 -0.04 3.06 3.23 2ywhA1 PHE 459 HD2 -0.29 0.03 -0.16 -0.04 7.28 6.82 2ywhA1 PHE 459 HE2 -0.88 -0.01 -0.17 -0.04 7.38 6.28 2ywhA1 PHE 459 HZ -0.33 0.00 -0.15 -0.04 7.32 6.79 2ywhA1 HIS 460 H 0.29 0.14 -0.06 -0.55 8.41 8.22 2ywhA1 HIS 460 HA 0.06 0.10 0.34 -0.75 4.63 4.38 2ywhA1 HIS 460 HB2 0.33 0.03 0.07 -0.04 3.26 3.65 2ywhA1 HIS 460 HB3 0.13 -0.04 0.05 -0.04 3.20 3.30 2ywhA1 HIS 460 HD2 0.26 -0.02 0.01 -0.04 6.97 7.17 2ywhA1 HIS 460 HE1 0.04 0.04 -0.07 -0.04 7.75 7.71 2ywhA1 ASP 461 H 0.12 0.07 -0.28 -0.55 8.40 7.76 2ywhA1 ASP 461 HA -0.00 0.09 0.44 -0.75 4.63 4.40 2ywhA1 ASP 461 HB2 0.01 0.04 0.05 -0.04 2.71 2.77 2ywhA1 ASP 461 HB3 -0.00 0.05 -0.02 -0.04 2.70 2.69 2ywhA1 LYS 462 H -0.10 0.36 -0.19 -0.55 8.42 7.94 2ywhA1 LYS 462 HA -0.12 0.01 0.37 -0.75 4.32 3.82 2ywhA1 LYS 462 HB2 -0.15 0.31 0.28 -0.04 1.87 2.27 2ywhA1 LYS 462 HB3 -0.23 0.01 -0.03 -0.04 1.79 1.49 2ywhA1 LYS 462 HG2 -0.09 0.03 0.02 -0.04 1.46 1.38 2ywhA1 LYS 462 HG3 -0.10 -0.05 0.04 -0.04 1.46 1.31 2ywhA1 LYS 462 HD2 -0.07 -0.12 0.03 -0.04 1.69 1.50 2ywhA1 LYS 462 HD3 -0.06 0.20 0.11 -0.04 1.68 1.89 2ywhA1 LYS 462 HE2 -0.06 -0.03 -0.00 -0.04 2.99 2.86 2ywhA1 LYS 462 HE3 -0.06 -0.02 -0.00 -0.04 2.99 2.87 2ywhA1 ILE 463 H -0.45 0.61 -0.20 -0.55 8.25 7.66 2ywhA1 ILE 463 HA -0.32 0.02 0.33 -0.75 4.18 3.46 2ywhA1 ILE 463 HB -1.01 0.24 0.07 -0.04 1.89 1.15 2ywhA1 ILE 463 HG12 -0.51 -0.00 -0.04 -0.04 1.49 0.90 2ywhA1 ILE 463 HG13 -0.61 -0.03 -0.12 -0.04 1.21 0.41 2ywhA1 ILE 463 HG23 -0.24 0.03 -0.20 -0.04 0.93 0.49 2ywhA1 ILE 463 HD13 -0.13 -0.01 -0.10 -0.04 0.88 0.60 2ywhA1 LYS 464 H -0.26 0.35 -0.37 -0.55 8.42 7.60 2ywhA1 LYS 464 HA -0.18 0.01 0.50 -0.75 4.32 3.90 2ywhA1 LYS 464 HB2 -0.23 0.18 0.27 -0.04 1.87 2.05 2ywhA1 LYS 464 HB3 -0.13 -0.02 0.00 -0.04 1.79 1.59 2ywhA1 LYS 464 HG2 -0.15 -0.06 0.01 -0.04 1.46 1.22 2ywhA1 LYS 464 HG3 -0.13 -0.04 0.06 -0.04 1.46 1.31 2ywhA1 LYS 464 HD2 -0.18 -0.01 -0.09 -0.04 1.69 1.38 2ywhA1 LYS 464 HD3 -0.55 0.04 0.03 -0.04 1.68 1.16 2ywhA1 LYS 464 HE2 -0.04 -0.08 0.02 -0.04 2.99 2.84 2ywhA1 LYS 464 HE3 -0.04 0.10 0.01 -0.04 2.99 3.02 2ywhA1 SER 465 H -0.14 0.82 0.10 -0.55 8.46 8.69 2ywhA1 SER 465 HA -0.12 0.01 0.45 -0.75 4.49 4.08 2ywhA1 SER 465 HB2 -0.08 -0.02 0.04 -0.04 3.95 3.85 2ywhA1 SER 465 HB3 -0.08 -0.04 0.09 -0.04 3.93 3.87 2ywhA1 ILE 466 H -0.16 0.59 -0.13 -0.55 8.25 8.01 2ywhA1 ILE 466 HA -0.11 0.07 0.41 -0.75 4.18 3.80 2ywhA1 ILE 466 HB -0.06 -0.06 0.09 -0.04 1.89 1.82 2ywhA1 ILE 466 HG12 -0.18 0.16 0.10 -0.04 1.49 1.52 2ywhA1 ILE 466 HG13 -0.15 -0.02 -0.26 -0.04 1.21 0.74 2ywhA1 ILE 466 HG23 -0.09 0.05 0.03 -0.04 0.93 0.89 2ywhA1 ILE 466 HD13 -0.12 -0.05 -0.22 -0.04 0.88 0.44 2ywhA1 SER 467 H -0.27 0.31 -0.52 -0.55 8.46 7.43 2ywhA1 SER 467 HA -1.38 0.24 1.00 -0.75 4.49 3.60 2ywhA1 SER 467 HB2 -0.21 -0.06 0.24 -0.04 3.95 3.89 2ywhA1 SER 467 HB3 -0.22 0.09 0.05 -0.04 3.93 3.81 2ywhA1 ARG 468 H -0.30 0.44 -0.18 -0.55 8.46 7.88 2ywhA1 ARG 468 HA -0.23 0.07 0.36 -0.75 4.34 3.78 2ywhA1 ARG 468 HB2 -0.22 0.15 0.11 -0.04 1.90 1.89 2ywhA1 ARG 468 HB3 -0.30 -0.03 0.22 -0.04 1.80 1.64 2ywhA1 ARG 468 HG2 -0.04 0.07 -0.06 -0.04 1.67 1.61 2ywhA1 ARG 468 HG3 0.24 -0.00 -0.22 -0.04 1.67 1.64 2ywhA1 ARG 468 HD2 0.18 -0.01 0.03 -0.04 3.22 3.38 2ywhA1 ARG 468 HD3 0.07 0.00 0.02 -0.04 3.22 3.27 2ywhA1 GLY 469 H -0.27 0.36 -0.25 -0.55 8.43 7.72 2ywhA1 GLY 469 HA2 -0.17 -0.04 0.32 -0.51 4.01 3.61 2ywhA1 GLY 469 HA3 -0.26 0.06 0.50 -0.51 4.01 3.80 2ywhA1 PHE 470 H -0.21 0.57 -0.32 -0.55 8.34 7.83 2ywhA1 PHE 470 HA 0.01 0.11 0.66 -0.75 4.62 4.64 2ywhA1 PHE 470 HB2 0.01 0.13 0.19 -0.04 3.15 3.44 2ywhA1 PHE 470 HB3 0.07 -0.09 0.11 -0.04 3.06 3.11 2ywhA1 PHE 470 HD2 0.07 0.02 0.02 -0.04 7.28 7.35 2ywhA1 PHE 470 HE2 0.06 -0.05 0.01 -0.04 7.38 7.35 2ywhA1 PHE 470 HZ 0.03 -0.05 0.02 -0.04 7.32 7.28 2ywhA1 ALA 471 H -0.00 0.01 0.02 -0.55 8.40 7.89 2ywhA1 ALA 471 HA 0.10 0.29 0.95 -0.75 4.34 4.93 2ywhA1 ALA 471 HB3 0.03 -0.00 0.06 -0.04 1.41 1.45 2ywhA1 SER 472 H 0.10 0.59 0.46 -0.55 8.46 9.07 2ywhA1 SER 472 HA 0.14 0.21 0.94 -0.75 4.49 5.03 2ywhA1 SER 472 HB2 0.27 -0.10 0.19 -0.04 3.95 4.28 2ywhA1 SER 472 HB3 0.07 0.17 0.02 -0.04 3.93 4.15 2ywhA1 TYR 473 H -0.08 0.23 0.28 -0.55 8.29 8.17 2ywhA1 TYR 473 HA 0.12 0.30 0.99 -0.75 4.56 5.22 2ywhA1 TYR 473 HB2 0.20 0.14 0.10 -0.04 3.06 3.46 2ywhA1 TYR 473 HB3 0.15 0.01 -0.23 -0.04 2.98 2.87 2ywhA1 TYR 473 HD2 0.19 0.05 -0.23 -0.04 7.15 7.11 2ywhA1 TYR 473 HE2 0.22 0.00 -0.08 -0.04 6.85 6.95 2ywhA1 ASP 474 H 0.26 0.79 0.47 -0.55 8.40 9.38 2ywhA1 ASP 474 HA -0.12 0.04 0.71 -0.75 4.63 4.50 2ywhA1 ASP 474 HB2 0.02 -0.12 -0.33 -0.04 2.71 2.24 2ywhA1 ASP 474 HB3 0.08 0.07 -0.03 -0.04 2.70 2.77 2ywhA1 TYR 475 H -0.30 0.22 0.26 -0.55 8.29 7.91 2ywhA1 TYR 475 HA 0.09 0.41 0.83 -0.75 4.56 5.13 2ywhA1 TYR 475 HB2 0.06 0.01 -0.14 -0.04 3.06 2.95 2ywhA1 TYR 475 HB3 0.11 0.02 -0.20 -0.04 2.98 2.87 2ywhA1 TYR 475 HD2 0.18 0.02 -0.37 -0.04 7.15 6.94 2ywhA1 TYR 475 HE2 0.14 0.01 -0.09 -0.04 6.85 6.86 2ywhA1 GLU 476 H 0.24 0.43 0.31 -0.55 8.60 9.04 2ywhA1 GLU 476 HA 0.18 0.09 0.84 -0.75 4.29 4.65 2ywhA1 GLU 476 HB2 0.12 0.09 0.08 -0.04 2.09 2.34 2ywhA1 GLU 476 HB3 0.09 0.01 -0.11 -0.04 1.99 1.93 2ywhA1 GLU 476 HG2 0.10 -0.02 0.08 -0.04 2.34 2.46 2ywhA1 GLU 476 HG3 0.08 0.03 -0.09 -0.04 2.34 2.32 2ywhA1 PHE 477 H 0.32 0.14 0.18 -0.55 8.34 8.42 2ywhA1 PHE 477 HA 0.08 0.10 0.61 -0.75 4.62 4.65 2ywhA1 PHE 477 HB2 0.08 -0.01 0.17 -0.04 3.15 3.35 2ywhA1 PHE 477 HB3 0.07 0.04 0.19 -0.04 3.06 3.32 2ywhA1 PHE 477 HD2 0.03 0.04 0.01 -0.04 7.28 7.31 2ywhA1 PHE 477 HE2 -0.06 0.02 -0.03 -0.04 7.38 7.27 2ywhA1 PHE 477 HZ 0.35 -0.00 -0.03 -0.04 7.32 7.60 2ywhA1 ILE 478 H -0.41 0.59 0.43 -0.55 8.25 8.31 2ywhA1 ILE 478 HA -0.23 0.24 0.96 -0.75 4.18 4.39 2ywhA1 ILE 478 HB -0.12 0.01 0.13 -0.04 1.89 1.87 2ywhA1 ILE 478 HG12 -0.05 -0.04 -0.44 -0.04 1.49 0.92 2ywhA1 ILE 478 HG13 -0.11 0.06 -0.29 -0.04 1.21 0.83 2ywhA1 ILE 478 HG23 -0.02 0.03 -0.11 -0.04 0.93 0.79 2ywhA1 ILE 478 HD13 0.00 -0.01 -0.19 -0.04 0.88 0.64 2ywhA1 GLY 479 H -2.13 0.03 0.17 -0.55 8.43 5.95 2ywhA1 GLY 479 HA2 -0.45 0.01 0.33 -0.51 4.01 3.38 2ywhA1 GLY 479 HA3 -0.23 0.31 0.95 -0.51 4.01 4.53 2ywhA1 TYR 480 H 0.34 0.15 0.15 -0.55 8.29 8.39 2ywhA1 TYR 480 HA 0.20 0.25 0.78 -0.75 4.56 5.04 2ywhA1 TYR 480 HB2 0.13 0.00 0.07 -0.04 3.06 3.21 2ywhA1 TYR 480 HB3 0.13 -0.01 -0.15 -0.04 2.98 2.91 2ywhA1 TYR 480 HD2 0.29 -0.07 -0.26 -0.04 7.15 7.07 2ywhA1 TYR 480 HE2 0.09 0.09 -0.02 -0.04 6.85 6.96 2ywhA1 ARG 481 H 0.23 0.51 0.34 -0.55 8.46 9.00 2ywhA1 ARG 481 HA 0.01 0.20 0.85 -0.75 4.34 4.65 2ywhA1 ARG 481 HB2 -0.25 -0.05 0.02 -0.04 1.90 1.58 2ywhA1 ARG 481 HB3 -0.22 0.08 0.04 -0.04 1.80 1.66 2ywhA1 ARG 481 HG2 -0.20 0.09 -0.15 -0.04 1.67 1.37 2ywhA1 ARG 481 HG3 -0.21 -0.04 -0.51 -0.04 1.67 0.87 2ywhA1 ARG 481 HD2 -1.93 -0.05 -0.11 -0.04 3.22 1.09 2ywhA1 ARG 481 HD3 -0.63 0.02 -0.06 -0.04 3.22 2.51 2ywhA1 PRO 482 HA 0.14 0.16 0.77 -0.51 4.44 4.99 2ywhA1 PRO 482 HB2 -0.02 0.04 0.05 -0.04 2.28 2.31 2ywhA1 PRO 482 HB3 -0.13 -0.00 0.07 -0.04 2.02 1.92 2ywhA1 PRO 482 HG2 -0.03 0.02 0.16 -0.04 2.03 2.13 2ywhA1 PRO 482 HG3 -0.10 0.05 0.09 -0.04 2.03 2.02 2ywhA1 PRO 482 HD2 -0.05 0.11 0.26 -0.04 3.68 3.97 2ywhA1 PRO 482 HD3 -0.04 0.14 0.13 -0.04 3.65 3.84 2ywhA1 SER 483 H 0.16 0.64 0.51 -0.55 8.46 9.23 2ywhA1 SER 483 HA 0.14 0.16 0.78 -0.75 4.49 4.81 2ywhA1 SER 483 HB2 0.21 -0.05 -0.08 -0.04 3.95 3.98 2ywhA1 SER 483 HB3 0.28 -0.08 0.05 -0.04 3.93 4.14 2ywhA1 ASP 484 H 0.03 0.15 0.12 -0.55 8.40 8.15 2ywhA1 ASP 484 HA -0.05 0.23 0.71 -0.75 4.63 4.77 2ywhA1 ASP 484 HB2 -0.02 0.06 0.14 -0.04 2.71 2.85 2ywhA1 ASP 484 HB3 -0.36 -0.11 0.29 -0.04 2.70 2.48 2ywhA1 LEU 485 H -0.02 0.42 0.06 -0.55 8.37 8.28 2ywhA1 LEU 485 HA -0.18 0.14 0.88 -0.75 4.35 4.44 2ywhA1 LEU 485 HB2 -0.06 0.03 -0.08 -0.04 1.64 1.49 2ywhA1 LEU 485 HB3 -0.26 0.01 -0.13 -0.04 1.64 1.22 2ywhA1 LEU 485 HG 0.02 0.02 -0.22 -0.04 1.64 1.42 2ywhA1 LEU 485 HD13 0.06 -0.03 -0.36 -0.04 0.93 0.57 2ywhA1 LEU 485 HD23 0.14 -0.04 -0.32 -0.04 0.89 0.63 2ywhA1 ILE 486 H -0.23 0.62 0.35 -0.55 8.25 8.44 2ywhA1 ILE 486 HA -0.16 0.19 0.79 -0.75 4.18 4.24 2ywhA1 ILE 486 HB -0.12 0.02 0.06 -0.04 1.89 1.81 2ywhA1 ILE 486 HG12 -0.13 0.02 -0.11 -0.04 1.49 1.23 2ywhA1 ILE 486 HG13 -0.18 -0.00 -0.32 -0.04 1.21 0.67 2ywhA1 ILE 486 HG23 -0.07 -0.01 -0.27 -0.04 0.93 0.55 2ywhA1 ILE 486 HD13 -0.07 -0.01 -0.09 -0.04 0.88 0.68 2ywhA1 LYS 487 H -0.23 0.17 0.15 -0.55 8.42 7.95 2ywhA1 LYS 487 HA -0.50 0.26 0.82 -0.75 4.32 4.15 2ywhA1 LYS 487 HB2 -0.51 0.01 -0.06 -0.04 1.87 1.26 2ywhA1 LYS 487 HB3 -0.12 -0.04 0.09 -0.04 1.79 1.68 2ywhA1 LYS 487 HG2 -0.16 -0.08 -0.34 -0.04 1.46 0.83 2ywhA1 LYS 487 HG3 -0.24 0.01 -0.15 -0.04 1.46 1.04 2ywhA1 LYS 487 HD2 0.16 0.05 -0.24 -0.04 1.69 1.62 2ywhA1 LYS 487 HD3 0.05 -0.07 -0.20 -0.04 1.68 1.41 2ywhA1 LYS 487 HE2 -0.02 -0.17 -0.13 -0.04 2.99 2.63 2ywhA1 LYS 487 HE3 -0.00 0.01 -0.20 -0.04 2.99 2.76 2ywhA1 LEU 488 H -0.58 0.82 0.43 -0.55 8.37 8.50 2ywhA1 LEU 488 HA -0.28 0.25 1.06 -0.75 4.35 4.62 2ywhA1 LEU 488 HB2 -1.46 -0.01 0.07 -0.04 1.64 0.21 2ywhA1 LEU 488 HB3 -0.48 0.01 -0.04 -0.04 1.64 1.09 2ywhA1 LEU 488 HG -0.37 -0.01 -0.23 -0.04 1.64 0.99 2ywhA1 LEU 488 HD13 -0.08 -0.03 -0.14 -0.04 0.93 0.64 2ywhA1 LEU 488 HD23 -0.15 0.02 -0.18 -0.04 0.89 0.54 2ywhA1 THR 489 H -0.16 0.55 0.30 -0.55 8.28 8.42 2ywhA1 THR 489 HA -0.11 0.18 1.01 -0.75 4.39 4.72 2ywhA1 THR 489 HB -0.05 0.01 -0.04 -0.04 4.32 4.20 2ywhA1 THR 489 HG23 -0.07 0.02 -0.17 -0.04 1.22 0.96 2ywhA1 VAL 490 H -0.00 0.17 0.04 -0.55 8.24 7.89 2ywhA1 VAL 490 HA 0.01 0.33 1.08 -0.75 4.13 4.80 2ywhA1 VAL 490 HB 0.05 -0.07 0.05 -0.04 2.12 2.11 2ywhA1 VAL 490 HG13 0.03 0.01 -0.19 -0.04 0.97 0.78 2ywhA1 VAL 490 HG23 0.18 0.03 -0.19 -0.04 0.95 0.93 2ywhA1 LEU 491 H -0.03 0.91 0.36 -0.55 8.37 9.07 2ywhA1 LEU 491 HA -0.03 0.16 0.58 -0.75 4.35 4.31 2ywhA1 LEU 491 HB2 -0.09 -0.04 0.04 -0.04 1.64 1.50 2ywhA1 LEU 491 HB3 -0.07 -0.10 -0.29 -0.04 1.64 1.14 2ywhA1 LEU 491 HG -0.04 -0.02 -0.43 -0.04 1.64 1.11 2ywhA1 LEU 491 HD13 -0.06 -0.01 -0.20 -0.04 0.93 0.63 2ywhA1 LEU 491 HD23 -0.03 0.03 -0.31 -0.04 0.89 0.53 2ywhA1 ILE 492 H -0.03 0.80 0.05 -0.55 8.25 8.51 2ywhA1 ILE 492 HA -0.02 0.29 1.00 -0.75 4.18 4.70 2ywhA1 ILE 492 HB -0.02 0.05 0.18 -0.04 1.89 2.06 2ywhA1 ILE 492 HG12 0.00 0.06 -0.12 -0.04 1.49 1.39 2ywhA1 ILE 492 HG13 -0.01 -0.13 -0.36 -0.04 1.21 0.67 2ywhA1 ILE 492 HG23 0.00 0.01 -0.11 -0.04 0.93 0.79 2ywhA1 ILE 492 HD13 -0.01 0.00 -0.06 -0.04 0.88 0.77 2ywhA1 ASN 493 H -0.02 0.78 0.23 -0.55 8.53 8.97 2ywhA1 ASN 493 HA 0.05 -0.01 0.38 -0.75 4.76 4.42 2ywhA1 ASN 493 HB2 -0.01 0.31 0.13 -0.04 2.88 3.27 2ywhA1 ASN 493 HB3 0.00 -0.01 0.25 -0.04 2.79 2.99 2ywhA1 ASN 493 HD21 0.04 0.10 -0.02 -0.04 7.03 7.11 2ywhA1 ASN 493 HD22 -0.02 0.00 -0.03 -0.04 7.74 7.66 2ywhA1 LYS 494 H -0.07 0.10 -0.17 -0.55 8.42 7.72 2ywhA1 LYS 494 HA -0.05 -0.03 0.17 -0.75 4.32 3.66 2ywhA1 LYS 494 HB2 -0.01 0.25 -0.02 -0.04 1.87 2.05 2ywhA1 LYS 494 HB3 -0.01 -0.02 0.11 -0.04 1.79 1.83 2ywhA1 LYS 494 HG2 0.03 -0.08 -0.41 -0.04 1.46 0.96 2ywhA1 LYS 494 HG3 0.02 0.03 -0.11 -0.04 1.46 1.36 2ywhA1 LYS 494 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.63 2ywhA1 LYS 494 HD3 -0.06 -0.05 -0.05 -0.04 1.68 1.49 2ywhA1 LYS 494 HE2 0.06 0.02 -0.06 -0.04 2.99 2.98 2ywhA1 LYS 494 HE3 0.07 0.00 -0.06 -0.04 2.99 2.96 2ywhA1 LYS 495 H -0.03 0.16 -1.09 -0.55 8.42 6.91 2ywhA1 LYS 495 HA -0.03 0.23 0.95 -0.75 4.32 4.72 2ywhA1 LYS 495 HB2 -0.03 0.12 0.12 -0.04 1.87 2.04 2ywhA1 LYS 495 HB3 -0.03 -0.02 0.00 -0.04 1.79 1.70 2ywhA1 LYS 495 HG2 -0.02 0.01 -0.18 -0.04 1.46 1.23 2ywhA1 LYS 495 HG3 -0.03 0.31 -0.08 -0.04 1.46 1.62 2ywhA1 LYS 495 HD2 -0.04 0.00 0.01 -0.04 1.69 1.63 2ywhA1 LYS 495 HD3 -0.03 -0.05 -0.00 -0.04 1.68 1.56 2ywhA1 LYS 495 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.89 2ywhA1 LYS 495 HE3 -0.04 0.03 0.01 -0.04 2.99 2.95 2ywhA1 PRO 496 HA -0.02 0.35 0.69 -0.51 4.44 4.95 2ywhA1 PRO 496 HB2 -0.02 -0.03 -0.08 -0.04 2.28 2.11 2ywhA1 PRO 496 HB3 -0.03 -0.01 -0.05 -0.04 2.02 1.89 2ywhA1 PRO 496 HG2 -0.02 -0.01 0.14 -0.04 2.03 2.10 2ywhA1 PRO 496 HG3 -0.02 0.04 0.05 -0.04 2.03 2.06 2ywhA1 PRO 496 HD2 -0.02 0.13 0.25 -0.04 3.68 4.00 2ywhA1 PRO 496 HD3 -0.03 0.20 0.05 -0.04 3.65 3.83 2ywhA1 VAL 497 H -0.01 0.58 0.26 -0.55 8.24 8.52 2ywhA1 VAL 497 HA -0.02 0.08 0.94 -0.75 4.13 4.37 2ywhA1 VAL 497 HB -0.04 -0.02 0.09 -0.04 2.12 2.11 2ywhA1 VAL 497 HG13 -0.01 0.09 0.02 -0.04 0.97 1.02 2ywhA1 VAL 497 HG23 -0.02 -0.04 0.01 -0.04 0.95 0.85 2ywhA1 ASP 498 H -0.01 0.27 0.11 -0.55 8.40 8.23 2ywhA1 ASP 498 HA 0.01 0.07 0.39 -0.75 4.63 4.35 2ywhA1 ASP 498 HB2 0.02 0.02 0.07 -0.04 2.71 2.78 2ywhA1 ASP 498 HB3 0.02 0.07 0.11 -0.04 2.70 2.86 2ywhA1 ALA 499 H -0.00 -0.00 -0.28 -0.55 8.40 7.57 2ywhA1 ALA 499 HA 0.09 0.08 0.37 -0.75 4.34 4.13 2ywhA1 ALA 499 HB3 -0.03 -0.00 -0.00 -0.04 1.41 1.34 2ywhA1 LEU 500 H 0.03 0.52 -0.40 -0.55 8.37 7.97 2ywhA1 LEU 500 HA 0.09 0.19 0.88 -0.75 4.35 4.76 2ywhA1 LEU 500 HB2 0.05 0.06 0.11 -0.04 1.64 1.82 2ywhA1 LEU 500 HB3 0.10 -0.03 0.08 -0.04 1.64 1.75 2ywhA1 LEU 500 HG 0.00 -0.12 -0.13 -0.04 1.64 1.35 2ywhA1 LEU 500 HD13 0.02 -0.00 -0.06 -0.04 0.93 0.85 2ywhA1 LEU 500 HD23 0.02 0.04 -0.08 -0.04 0.89 0.83 2ywhA1 SER 501 H 0.06 0.26 -0.03 -0.55 8.46 8.20 2ywhA1 SER 501 HA -0.03 0.12 0.66 -0.75 4.49 4.49 2ywhA1 SER 501 HB2 -0.09 0.06 0.01 -0.04 3.95 3.90 2ywhA1 SER 501 HB3 -0.03 -0.19 0.15 -0.04 3.93 3.81 2ywhA1 PHE 502 H -0.48 0.49 0.39 -0.55 8.34 8.19 2ywhA1 PHE 502 HA -0.08 0.10 0.61 -0.75 4.62 4.49 2ywhA1 PHE 502 HB2 -0.14 -0.01 0.06 -0.04 3.15 3.03 2ywhA1 PHE 502 HB3 -0.05 0.14 -0.12 -0.04 3.06 2.99 2ywhA1 PHE 502 HD2 -0.17 0.26 -0.23 -0.04 7.28 7.10 2ywhA1 PHE 502 HE2 -0.05 -0.05 -0.17 -0.04 7.38 7.07 2ywhA1 PHE 502 HZ 0.05 -0.02 -0.25 -0.04 7.32 7.06 2ywhA1 ILE 503 H 0.01 0.20 0.15 -0.55 8.25 8.06 2ywhA1 ILE 503 HA -0.47 0.34 0.92 -0.75 4.18 4.22 2ywhA1 ILE 503 HB -0.38 -0.03 0.03 -0.04 1.89 1.47 2ywhA1 ILE 503 HG12 -0.17 -0.03 -0.05 -0.04 1.49 1.20 2ywhA1 ILE 503 HG13 -0.62 0.02 -0.12 -0.04 1.21 0.45 2ywhA1 ILE 503 HG23 -0.98 -0.01 -0.21 -0.04 0.93 -0.32 2ywhA1 ILE 503 HD13 -0.85 0.02 -0.36 -0.04 0.88 -0.36 2ywhA1 VAL 504 H -0.27 0.65 0.35 -0.55 8.24 8.42 2ywhA1 VAL 504 HA -0.11 0.15 0.77 -0.75 4.13 4.19 2ywhA1 VAL 504 HB -0.12 0.07 -0.28 -0.04 2.12 1.75 2ywhA1 VAL 504 HG13 -0.10 0.02 -0.19 -0.04 0.97 0.66 2ywhA1 VAL 504 HG23 0.09 0.07 -0.15 -0.04 0.95 0.92 2ywhA1 HIS 505 H 0.13 0.16 0.10 -0.55 8.41 8.25 2ywhA1 HIS 505 HA 0.01 0.20 0.59 -0.75 4.63 4.68 2ywhA1 HIS 505 HB2 0.05 0.07 0.09 -0.04 3.26 3.43 2ywhA1 HIS 505 HB3 0.06 -0.08 0.11 -0.04 3.20 3.25 2ywhA1 HIS 505 HD2 0.08 0.03 -0.01 -0.04 6.97 7.03 2ywhA1 HIS 505 HE1 0.04 0.06 0.09 -0.04 7.75 7.90 2ywhA1 ALA 506 H -0.48 0.84 0.41 -0.55 8.40 8.64 2ywhA1 ALA 506 HA -0.03 0.04 0.35 -0.75 4.34 3.95 2ywhA1 ALA 506 HB3 -0.07 0.02 0.10 -0.04 1.41 1.42 2ywhA1 ASP 507 H 0.81 0.10 -0.19 -0.55 8.40 8.56 2ywhA1 ASP 507 HA 0.12 0.12 0.47 -0.75 4.63 4.59 2ywhA1 ASP 507 HB2 0.04 0.01 0.02 -0.04 2.71 2.74 2ywhA1 ASP 507 HB3 0.06 0.05 0.09 -0.04 2.70 2.86 2ywhA1 ARG 508 H 0.24 0.36 -0.32 -0.55 8.46 8.18 2ywhA1 ARG 508 HA 0.12 0.21 0.90 -0.75 4.34 4.82 2ywhA1 ARG 508 HB2 0.29 -0.02 0.05 -0.04 1.90 2.18 2ywhA1 ARG 508 HB3 0.29 -0.01 0.13 -0.04 1.80 2.17 2ywhA1 ARG 508 HG2 0.07 0.06 -0.14 -0.04 1.67 1.62 2ywhA1 ARG 508 HG3 0.11 -0.09 -0.01 -0.04 1.67 1.64 2ywhA1 ARG 508 HD2 0.06 0.05 0.02 -0.04 3.22 3.31 2ywhA1 ARG 508 HD3 0.24 -0.06 0.02 -0.04 3.22 3.39 2ywhA1 ALA 509 H 0.13 0.36 -0.24 -0.55 8.40 8.11 2ywhA1 ALA 509 HA 0.17 0.01 0.24 -0.75 4.34 4.01 2ywhA1 ALA 509 HB3 0.03 0.04 -0.00 -0.04 1.41 1.43 2ywhA1 GLN 510 H 0.08 0.21 -0.16 -0.55 8.47 8.05 2ywhA1 GLN 510 HA 0.06 0.09 0.35 -0.75 4.36 4.11 2ywhA1 GLN 510 HB2 0.04 0.03 0.10 -0.04 2.15 2.28 2ywhA1 GLN 510 HB3 0.05 -0.00 0.05 -0.04 2.02 2.07 2ywhA1 GLN 510 HG2 0.03 0.01 0.01 -0.04 2.40 2.40 2ywhA1 GLN 510 HG3 0.03 -0.02 -0.12 -0.04 2.39 2.25 2ywhA1 GLN 510 HE21 0.02 0.04 0.10 -0.04 6.97 7.09 2ywhA1 GLN 510 HE22 0.03 -0.03 0.05 -0.04 7.69 7.69 2ywhA1 LYS 511 H 0.07 0.17 -0.24 -0.55 8.42 7.87 2ywhA1 LYS 511 HA 0.01 0.04 0.44 -0.75 4.32 4.05 2ywhA1 LYS 511 HB2 0.01 0.13 0.16 -0.04 1.87 2.14 2ywhA1 LYS 511 HB3 -0.10 -0.00 -0.03 -0.04 1.79 1.62 2ywhA1 LYS 511 HG2 -0.02 -0.02 0.04 -0.04 1.46 1.43 2ywhA1 LYS 511 HG3 0.01 -0.00 0.06 -0.04 1.46 1.49 2ywhA1 LYS 511 HD2 -0.02 0.00 0.03 -0.04 1.69 1.66 2ywhA1 LYS 511 HD3 -0.02 0.05 0.05 -0.04 1.68 1.72 2ywhA1 LYS 511 HE2 -0.13 -0.01 -0.03 -0.04 2.99 2.78 2ywhA1 LYS 511 HE3 -0.07 -0.03 0.00 -0.04 2.99 2.86 2ywhA1 PHE 512 H 0.24 0.61 -0.03 -0.55 8.34 8.61 2ywhA1 PHE 512 HA 0.02 -0.00 0.39 -0.75 4.62 4.28 2ywhA1 PHE 512 HB2 0.15 0.09 0.03 -0.04 3.15 3.39 2ywhA1 PHE 512 HB3 0.31 0.00 -0.14 -0.04 3.06 3.18 2ywhA1 PHE 512 HD2 -0.06 -0.01 -0.03 -0.04 7.28 7.14 2ywhA1 PHE 512 HE2 -0.04 -0.01 -0.02 -0.04 7.38 7.27 2ywhA1 PHE 512 HZ -0.01 0.05 -0.01 -0.04 7.32 7.31 2ywhA1 ALA 513 H 0.23 0.72 -0.25 -0.55 8.40 8.56 2ywhA1 ALA 513 HA 0.28 -0.03 0.30 -0.75 4.34 4.13 2ywhA1 ALA 513 HB3 0.10 0.03 -0.01 -0.04 1.41 1.49 2ywhA1 ARG 514 H 0.07 0.59 -0.07 -0.55 8.46 8.50 2ywhA1 ARG 514 HA 0.04 -0.04 0.40 -0.75 4.34 3.99 2ywhA1 ARG 514 HB2 0.02 0.13 0.25 -0.04 1.90 2.26 2ywhA1 ARG 514 HB3 0.01 -0.04 -0.01 -0.04 1.80 1.73 2ywhA1 ARG 514 HG2 0.02 -0.03 0.05 -0.04 1.67 1.67 2ywhA1 ARG 514 HG3 0.02 -0.05 0.08 -0.04 1.67 1.69 2ywhA1 ARG 514 HD2 0.04 -0.13 0.07 -0.04 3.22 3.16 2ywhA1 ARG 514 HD3 0.04 0.26 0.14 -0.04 3.22 3.62 2ywhA1 ARG 515 H -0.00 0.71 -0.04 -0.55 8.46 8.57 2ywhA1 ARG 515 HA -0.03 -0.02 0.34 -0.75 4.34 3.88 2ywhA1 ARG 515 HB2 -0.13 0.01 0.09 -0.04 1.90 1.82 2ywhA1 ARG 515 HB3 -0.08 0.07 0.17 -0.04 1.80 1.91 2ywhA1 ARG 515 HG2 -0.05 -0.01 -0.28 -0.04 1.67 1.29 2ywhA1 ARG 515 HG3 -0.08 -0.03 -0.02 -0.04 1.67 1.49 2ywhA1 ARG 515 HD2 -0.15 0.02 -0.04 -0.04 3.22 3.01 2ywhA1 ARG 515 HD3 -0.10 -0.04 -0.07 -0.04 3.22 2.98 2ywhA1 VAL 516 H 0.06 0.73 -0.07 -0.55 8.24 8.41 2ywhA1 VAL 516 HA -0.00 -0.02 0.34 -0.75 4.13 3.69 2ywhA1 VAL 516 HB 0.15 0.11 0.07 -0.04 2.12 2.41 2ywhA1 VAL 516 HG13 0.07 -0.02 -0.15 -0.04 0.97 0.83 2ywhA1 VAL 516 HG23 -0.25 0.02 0.01 -0.04 0.95 0.69 2ywhA1 ALA 517 H 0.07 0.65 -0.21 -0.55 8.40 8.35 2ywhA1 ALA 517 HA 0.05 -0.02 0.34 -0.75 4.34 3.95 2ywhA1 ALA 517 HB3 0.05 0.01 -0.08 -0.04 1.41 1.35 2ywhA1 GLU 518 H 0.03 0.72 0.01 -0.55 8.60 8.81 2ywhA1 GLU 518 HA 0.02 -0.03 0.39 -0.75 4.29 3.91 2ywhA1 GLU 518 HB2 0.00 0.15 0.10 -0.04 2.09 2.31 2ywhA1 GLU 518 HB3 0.00 -0.06 0.04 -0.04 1.99 1.93 2ywhA1 GLU 518 HG2 0.01 -0.06 0.05 -0.04 2.34 2.31 2ywhA1 GLU 518 HG3 0.02 0.04 0.09 -0.04 2.34 2.44 2ywhA1 LYS 519 H 0.01 0.43 -0.41 -0.55 8.42 7.89 2ywhA1 LYS 519 HA -0.00 0.04 0.52 -0.75 4.32 4.13 2ywhA1 LYS 519 HB2 -0.01 0.05 0.02 -0.04 1.87 1.89 2ywhA1 LYS 519 HB3 -0.00 0.06 0.09 -0.04 1.79 1.90 2ywhA1 LYS 519 HG2 -0.01 0.00 -0.19 -0.04 1.46 1.23 2ywhA1 LYS 519 HG3 -0.01 -0.03 -0.01 -0.04 1.46 1.37 2ywhA1 LYS 519 HD2 -0.02 -0.03 -0.07 -0.04 1.69 1.53 2ywhA1 LYS 519 HD3 -0.02 -0.00 -0.07 -0.04 1.68 1.55 2ywhA1 LYS 519 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.91 2ywhA1 LYS 519 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2ywhA1 LEU 520 H 0.02 0.61 -0.07 -0.55 8.37 8.38 2ywhA1 LEU 520 HA 0.01 0.02 0.37 -0.75 4.35 4.00 2ywhA1 LEU 520 HB2 0.02 0.29 0.18 -0.04 1.64 2.10 2ywhA1 LEU 520 HB3 0.03 0.01 0.02 -0.04 1.64 1.65 2ywhA1 LEU 520 HG 0.01 -0.02 -0.06 -0.04 1.64 1.53 2ywhA1 LEU 520 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.87 2ywhA1 LEU 520 HD23 0.03 -0.02 -0.08 -0.04 0.89 0.78 2ywhA1 ARG 521 H 0.02 0.45 -0.21 -0.55 8.46 8.17 2ywhA1 ARG 521 HA 0.02 0.04 0.35 -0.75 4.34 4.00 2ywhA1 ARG 521 HB2 0.02 -0.04 -0.05 -0.04 1.90 1.79 2ywhA1 ARG 521 HB3 0.03 -0.00 0.01 -0.04 1.80 1.79 2ywhA1 ARG 521 HG2 0.02 0.06 0.08 -0.04 1.67 1.79 2ywhA1 ARG 521 HG3 0.01 -0.05 -0.04 -0.04 1.67 1.55 2ywhA1 ARG 521 HD2 0.01 0.00 0.01 -0.04 3.22 3.20 2ywhA1 ARG 521 HD3 0.01 -0.02 -0.12 -0.04 3.22 3.06 2ywhA1 GLU 522 H 0.01 0.28 -0.40 -0.55 8.60 7.95 2ywhA1 GLU 522 HA 0.01 0.10 0.54 -0.75 4.29 4.18 2ywhA1 GLU 522 HB2 0.00 0.12 0.05 -0.04 2.09 2.22 2ywhA1 GLU 522 HB3 0.00 -0.07 0.13 -0.04 1.99 2.01 2ywhA1 GLU 522 HG2 0.01 -0.05 -0.02 -0.04 2.34 2.24 2ywhA1 GLU 522 HG3 0.01 0.04 0.02 -0.04 2.34 2.36 2ywhA1 THR 523 H 0.01 0.35 -0.70 -0.55 8.28 7.38 2ywhA1 THR 523 HA 0.00 0.07 0.75 -0.75 4.39 4.46 2ywhA1 THR 523 HB 0.01 0.08 0.10 -0.04 4.32 4.47 2ywhA1 THR 523 HG23 0.00 -0.04 0.03 -0.04 1.22 1.17 2ywhA1 ILE 524 H 0.01 0.30 -0.16 -0.55 8.25 7.86 2ywhA1 ILE 524 HA 0.01 0.15 0.95 -0.75 4.18 4.53 2ywhA1 ILE 524 HB 0.01 0.03 -0.00 -0.04 1.89 1.89 2ywhA1 ILE 524 HG12 0.02 0.31 0.24 -0.04 1.49 2.01 2ywhA1 ILE 524 HG13 0.02 0.05 0.14 -0.04 1.21 1.39 2ywhA1 ILE 524 HG23 0.01 -0.03 -0.12 -0.04 0.93 0.74 2ywhA1 ILE 524 HD13 0.02 -0.06 -0.10 -0.04 0.88 0.70 2ywhA1 PRO 525 HA 0.01 0.03 0.45 -0.51 4.44 4.42 2ywhA1 PRO 525 HB2 0.01 0.03 0.06 -0.04 2.28 2.35 2ywhA1 PRO 525 HB3 0.01 -0.01 0.08 -0.04 2.02 2.06 2ywhA1 PRO 525 HG2 0.01 0.05 0.01 -0.04 2.03 2.07 2ywhA1 PRO 525 HG3 0.01 -0.01 0.06 -0.04 2.03 2.05 2ywhA1 PRO 525 HD2 0.01 0.06 0.23 -0.04 3.68 3.94 2ywhA1 PRO 525 HD3 0.01 0.18 0.13 -0.04 3.65 3.93 2ywhA1 ARG 526 H 0.01 0.00 0.13 -0.55 8.46 8.06 2ywhA1 ARG 526 HA 0.03 0.21 0.45 -0.75 4.34 4.27 2ywhA1 ARG 526 HB2 0.01 -0.09 0.06 -0.04 1.90 1.84 2ywhA1 ARG 526 HB3 0.02 -0.07 -0.01 -0.04 1.80 1.70 2ywhA1 ARG 526 HG2 0.02 0.14 -0.02 -0.04 1.67 1.76 2ywhA1 ARG 526 HG3 0.01 -0.06 0.05 -0.04 1.67 1.63 2ywhA1 ARG 526 HD2 0.01 -0.15 0.03 -0.04 3.22 3.06 2ywhA1 ARG 526 HD3 0.01 0.26 -0.08 -0.04 3.22 3.36 2ywhA1 GLN 527 H 0.04 0.40 0.17 -0.55 8.47 8.53 2ywhA1 GLN 527 HA 0.04 0.07 0.50 -0.75 4.36 4.22 2ywhA1 GLN 527 HB2 0.09 -0.11 0.14 -0.04 2.15 2.24 2ywhA1 GLN 527 HB3 0.05 0.23 -0.16 -0.04 2.02 2.11 2ywhA1 GLN 527 HG2 0.07 0.11 -0.10 -0.04 2.40 2.44 2ywhA1 GLN 527 HG3 0.14 -0.05 -0.18 -0.04 2.39 2.26 2ywhA1 GLN 527 HE21 0.01 -0.02 -0.05 -0.04 6.97 6.87 2ywhA1 GLN 527 HE22 0.04 0.09 -0.08 -0.04 7.69 7.70 2ywhA1 LEU 528 H 0.08 0.19 0.17 -0.55 8.37 8.26 2ywhA1 LEU 528 HA -0.04 0.04 0.41 -0.75 4.35 4.00 2ywhA1 LEU 528 HB2 0.11 -0.01 0.16 -0.04 1.64 1.86 2ywhA1 LEU 528 HB3 -0.24 0.03 0.01 -0.04 1.64 1.40 2ywhA1 LEU 528 HG 0.01 -0.01 0.11 -0.04 1.64 1.71 2ywhA1 LEU 528 HD13 -0.00 0.00 0.04 -0.04 0.93 0.93 2ywhA1 LEU 528 HD23 -0.07 0.01 0.07 -0.04 0.89 0.86 2ywhA1 PHE 529 H 0.32 0.03 -0.38 -0.55 8.34 7.76 2ywhA1 PHE 529 HA 0.00 0.14 0.91 -0.75 4.62 4.92 2ywhA1 PHE 529 HB2 0.01 -0.00 -0.01 -0.04 3.15 3.10 2ywhA1 PHE 529 HB3 0.01 0.09 0.01 -0.04 3.06 3.14 2ywhA1 PHE 529 HD2 0.00 -0.04 -0.01 -0.04 7.28 7.20 2ywhA1 PHE 529 HE2 0.00 -0.01 -0.02 -0.04 7.38 7.32 2ywhA1 PHE 529 HZ 0.00 -0.00 -0.02 -0.04 7.32 7.26 2ywhA1 GLU 530 H 0.11 0.06 0.16 -0.55 8.60 8.38 2ywhA1 GLU 530 HA 0.05 0.23 0.39 -0.75 4.29 4.21 2ywhA1 GLU 530 HB2 0.02 0.00 0.10 -0.04 2.09 2.17 2ywhA1 GLU 530 HB3 0.06 -0.06 0.07 -0.04 1.99 2.02 2ywhA1 GLU 530 HG2 0.03 0.01 -0.46 -0.04 2.34 1.89 2ywhA1 GLU 530 HG3 0.01 0.00 -0.27 -0.04 2.34 2.04 2ywhA1 VAL 531 H 0.06 0.57 0.18 -0.55 8.24 8.50 2ywhA1 VAL 531 HA 0.08 0.12 0.87 -0.75 4.13 4.45 2ywhA1 VAL 531 HB 0.05 0.01 0.20 -0.04 2.12 2.34 2ywhA1 VAL 531 HG13 0.04 -0.01 -0.19 -0.04 0.97 0.77 2ywhA1 VAL 531 HG23 0.05 0.06 -0.09 -0.04 0.95 0.93 2ywhA1 HIS 532 H 0.15 0.18 0.11 -0.55 8.41 8.31 2ywhA1 HIS 532 HA 0.02 0.18 0.86 -0.75 4.63 4.93 2ywhA1 HIS 532 HB2 0.02 0.03 -0.01 -0.04 3.26 3.27 2ywhA1 HIS 532 HB3 0.02 -0.15 0.15 -0.04 3.20 3.18 2ywhA1 HIS 532 HD2 0.02 0.15 -0.03 -0.04 6.97 7.06 2ywhA1 HIS 532 HE1 0.01 0.00 -0.08 -0.04 7.75 7.64 2ywhA1 ILE 533 H 0.20 1.05 0.50 -0.55 8.25 9.46 2ywhA1 ILE 533 HA -0.02 0.28 1.08 -0.75 4.18 4.76 2ywhA1 ILE 533 HB 0.06 -0.02 0.18 -0.04 1.89 2.07 2ywhA1 ILE 533 HG12 0.03 -0.00 -0.13 -0.04 1.49 1.34 2ywhA1 ILE 533 HG13 0.06 -0.02 -0.24 -0.04 1.21 0.97 2ywhA1 ILE 533 HG23 0.02 -0.00 -0.11 -0.04 0.93 0.80 2ywhA1 ILE 533 HD13 0.04 0.00 -0.16 -0.04 0.88 0.72 2ywhA1 GLN 534 H -0.08 0.69 0.40 -0.55 8.47 8.93 2ywhA1 GLN 534 HA -0.05 0.36 1.12 -0.75 4.36 5.04 2ywhA1 GLN 534 HB2 -0.15 -0.10 0.03 -0.04 2.15 1.89 2ywhA1 GLN 534 HB3 -0.10 -0.01 -0.05 -0.04 2.02 1.83 2ywhA1 GLN 534 HG2 -0.28 0.06 -0.06 -0.04 2.40 2.08 2ywhA1 GLN 534 HG3 -0.77 -0.07 -0.49 -0.04 2.39 1.02 2ywhA1 GLN 534 HE21 -0.01 0.02 -0.07 -0.04 6.97 6.87 2ywhA1 GLN 534 HE22 -0.01 0.02 -0.08 -0.04 7.69 7.59 2ywhA1 VAL 535 H 0.00 0.71 0.32 -0.55 8.24 8.73 2ywhA1 VAL 535 HA 0.01 0.27 0.99 -0.75 4.13 4.64 2ywhA1 VAL 535 HB 0.05 -0.08 0.13 -0.04 2.12 2.19 2ywhA1 VAL 535 HG13 0.05 -0.01 -0.17 -0.04 0.97 0.81 2ywhA1 VAL 535 HG23 0.11 0.05 -0.13 -0.04 0.95 0.94 2ywhA1 ALA 536 H -0.05 0.74 0.26 -0.55 8.40 8.80 2ywhA1 ALA 536 HA -0.03 0.24 1.15 -0.75 4.34 4.94 2ywhA1 ALA 536 HB3 -0.04 -0.04 -0.33 -0.04 1.41 0.95 2ywhA1 LYS 537 H -0.04 1.12 0.22 -0.55 8.42 9.17 2ywhA1 LYS 537 HA -0.09 0.21 0.93 -0.75 4.32 4.61 2ywhA1 LYS 537 HB2 -0.06 -0.01 -0.05 -0.04 1.87 1.72 2ywhA1 LYS 537 HB3 -0.03 0.05 0.16 -0.04 1.79 1.93 2ywhA1 LYS 537 HG2 -0.04 -0.00 -0.11 -0.04 1.46 1.27 2ywhA1 LYS 537 HG3 -0.06 0.03 -0.02 -0.04 1.46 1.37 2ywhA1 LYS 537 HD2 -0.03 -0.02 -0.04 -0.04 1.69 1.55 2ywhA1 LYS 537 HD3 -0.02 0.00 -0.02 -0.04 1.68 1.61 2ywhA1 LYS 537 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 2ywhA1 LYS 537 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.92 2ywhA1 GLY 538 H -0.06 0.26 0.08 -0.55 8.43 8.17 2ywhA1 GLY 538 HA2 -0.03 0.08 0.38 -0.51 4.01 3.93 2ywhA1 GLY 538 HA3 -0.03 0.07 0.44 -0.51 4.01 3.98 2ywhA1 GLY 539 H -0.03 0.08 -0.16 -0.55 8.43 7.77 2ywhA1 GLY 539 HA2 -0.02 -0.01 0.25 -0.51 4.01 3.72 2ywhA1 GLY 539 HA3 -0.02 0.14 0.42 -0.51 4.01 4.04 2ywhA1 LYS 540 H -0.02 0.46 -0.99 -0.55 8.42 7.32 2ywhA1 LYS 540 HA -0.01 0.14 0.81 -0.75 4.32 4.50 2ywhA1 LYS 540 HB2 -0.01 0.04 0.03 -0.04 1.87 1.89 2ywhA1 LYS 540 HB3 -0.01 0.12 0.15 -0.04 1.79 2.00 2ywhA1 LYS 540 HG2 -0.00 0.08 -0.38 -0.04 1.46 1.12 2ywhA1 LYS 540 HG3 -0.00 -0.02 -0.01 -0.04 1.46 1.39 2ywhA1 LYS 540 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.65 2ywhA1 LYS 540 HD3 -0.00 -0.04 -0.06 -0.04 1.68 1.53 2ywhA1 LYS 540 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 2ywhA1 LYS 540 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.91 2ywhA1 VAL 541 H -0.01 0.19 0.12 -0.55 8.24 8.00 2ywhA1 VAL 541 HA -0.02 0.08 0.49 -0.75 4.13 3.93 2ywhA1 VAL 541 HB 0.01 0.01 0.09 -0.04 2.12 2.19 2ywhA1 VAL 541 HG13 -0.00 -0.04 -0.16 -0.04 0.97 0.73 2ywhA1 VAL 541 HG23 -0.02 0.01 -0.06 -0.04 0.95 0.83 2ywhA1 ILE 542 H -0.00 0.73 0.44 -0.55 8.25 8.87 2ywhA1 ILE 542 HA 0.01 0.20 0.94 -0.75 4.18 4.58 2ywhA1 ILE 542 HB 0.02 -0.04 0.14 -0.04 1.89 1.96 2ywhA1 ILE 542 HG12 -0.01 0.08 -0.06 -0.04 1.49 1.46 2ywhA1 ILE 542 HG13 0.03 0.01 -0.25 -0.04 1.21 0.96 2ywhA1 ILE 542 HG23 -0.00 0.02 -0.18 -0.04 0.93 0.73 2ywhA1 ILE 542 HD13 0.01 -0.02 -0.21 -0.04 0.88 0.62 2ywhA1 ALA 543 H 0.02 0.18 0.09 -0.55 8.40 8.14 2ywhA1 ALA 543 HA 0.04 0.08 0.49 -0.75 4.34 4.20 2ywhA1 ALA 543 HB3 0.05 0.04 -0.12 -0.04 1.41 1.34 2ywhA1 SER 544 H 0.05 0.26 0.18 -0.55 8.46 8.41 2ywhA1 SER 544 HA 0.07 0.36 1.09 -0.75 4.49 5.26 2ywhA1 SER 544 HB2 0.13 -0.04 -0.10 -0.04 3.95 3.89 2ywhA1 SER 544 HB3 0.11 -0.01 0.02 -0.04 3.93 4.01 2ywhA1 GLU 545 H 0.18 0.61 0.34 -0.55 8.60 9.19 2ywhA1 GLU 545 HA 0.06 0.08 0.67 -0.75 4.29 4.34 2ywhA1 GLU 545 HB2 0.05 -0.04 -0.41 -0.04 2.09 1.65 2ywhA1 GLU 545 HB3 0.06 0.00 -0.03 -0.04 1.99 1.99 2ywhA1 GLU 545 HG2 0.03 0.06 -0.20 -0.04 2.34 2.19 2ywhA1 GLU 545 HG3 0.04 0.01 -0.04 -0.04 2.34 2.30 2ywhA1 ARG 546 H 0.04 0.23 0.17 -0.55 8.46 8.34 2ywhA1 ARG 546 HA 0.08 0.40 1.13 -0.75 4.34 5.19 2ywhA1 ARG 546 HB2 -0.03 0.01 -0.17 -0.04 1.90 1.67 2ywhA1 ARG 546 HB3 -0.05 -0.03 -0.06 -0.04 1.80 1.62 2ywhA1 ARG 546 HG2 -0.04 -0.10 -0.16 -0.04 1.67 1.33 2ywhA1 ARG 546 HG3 -0.04 0.03 0.05 -0.04 1.67 1.67 2ywhA1 ARG 546 HD2 -0.13 0.01 -0.06 -0.04 3.22 2.99 2ywhA1 ARG 546 HD3 -0.12 0.02 -0.08 -0.04 3.22 2.99 2ywhA1 ILE 547 H 0.04 0.57 0.24 -0.55 8.25 8.56 2ywhA1 ILE 547 HA 0.02 0.09 0.92 -0.75 4.18 4.46 2ywhA1 ILE 547 HB 0.02 0.07 0.07 -0.04 1.89 2.01 2ywhA1 ILE 547 HG12 0.04 0.07 0.25 -0.04 1.49 1.81 2ywhA1 ILE 547 HG13 0.04 -0.16 0.28 -0.04 1.21 1.32 2ywhA1 ILE 547 HG23 0.02 0.05 -0.03 -0.04 0.93 0.93 2ywhA1 ILE 547 HD13 0.03 0.03 0.01 -0.04 0.88 0.91 2ywhA1 LYS 548 H 0.00 0.12 0.10 -0.55 8.42 8.09 2ywhA1 LYS 548 HA 0.00 -0.03 0.32 -0.75 4.32 3.86 2ywhA1 LYS 548 HB2 -0.00 0.01 0.08 -0.04 1.87 1.91 2ywhA1 LYS 548 HB3 -0.01 0.05 0.07 -0.04 1.79 1.86 2ywhA1 LYS 548 HG2 -0.00 0.01 0.11 -0.04 1.46 1.53 2ywhA1 LYS 548 HG3 -0.01 -0.00 0.04 -0.04 1.46 1.45 2ywhA1 LYS 548 HD2 -0.02 0.01 0.01 -0.04 1.69 1.66 2ywhA1 LYS 548 HD3 -0.01 -0.06 -0.10 -0.04 1.68 1.46 2ywhA1 LYS 548 HE2 -0.02 0.07 -0.02 -0.04 2.99 2.99 2ywhA1 LYS 548 HE3 -0.02 -0.00 -0.00 -0.04 2.99 2.93 2ywhA1 PRO 549 HA 0.01 0.34 0.08 -0.51 4.44 4.36 2ywhA1 PRO 549 HB2 -0.05 0.03 -0.07 -0.04 2.28 2.14 2ywhA1 PRO 549 HB3 -0.06 0.06 0.02 -0.04 2.02 2.00 2ywhA1 PRO 549 HG2 -0.03 0.03 -0.11 -0.04 2.03 1.89 2ywhA1 PRO 549 HG3 -0.04 0.01 0.02 -0.04 2.03 1.98 2ywhA1 PRO 549 HD2 -0.01 0.03 0.17 -0.04 3.68 3.83 2ywhA1 PRO 549 HD3 -0.01 0.04 0.15 -0.04 3.65 3.79 2ywhA1 LEU 550 H -0.00 0.39 -0.31 -0.55 8.37 7.91 2ywhA1 LEU 550 HA 0.01 0.04 0.33 -0.75 4.35 3.97 2ywhA1 LEU 550 HB2 0.02 -0.26 -0.34 -0.04 1.64 1.01 2ywhA1 LEU 550 HB3 -0.00 -0.02 -0.02 -0.04 1.64 1.55 2ywhA1 LEU 550 HG 0.01 -0.02 -0.08 -0.04 1.64 1.51 2ywhA1 LEU 550 HD13 0.00 0.01 -0.24 -0.04 0.93 0.66 2ywhA1 LEU 550 HD23 0.01 0.04 -0.26 -0.04 0.89 0.64 2ywhA1 ARG 551 H -0.00 0.34 0.20 -0.55 8.46 8.45 2ywhA1 ARG 551 HA -0.01 0.06 0.15 -0.75 4.34 3.78 2ywhA1 ARG 551 HB2 -0.01 0.08 -0.22 -0.04 1.90 1.71 2ywhA1 ARG 551 HB3 -0.01 -0.01 0.02 -0.04 1.80 1.76 2ywhA1 ARG 551 HG2 -0.00 0.02 0.01 -0.04 1.67 1.66 2ywhA1 ARG 551 HG3 -0.00 -0.04 -0.08 -0.04 1.67 1.50 2ywhA1 ARG 551 HD2 -0.00 0.00 -0.09 -0.04 3.22 3.08 2ywhA1 ARG 551 HD3 -0.00 -0.01 -0.04 -0.04 3.22 3.14