============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. HIS 7 0.900 -1.076 38.054 14.033 -99.200 -91.000 HIS 19 0.900 10.431 27.238 8.796 -99.200 -91.000 HIS 21 0.900 12.027 23.006 12.416 -99.200 -91.000 PHE 34 1.000 4.561 29.683 7.512 -99.200 -91.000 PHE 57 1.000 1.346 25.824 -3.972 -99.200 -91.000 HIS 69 0.900 6.433 24.159 17.554 -99.200 -91.000 TYR 73 0.840 -5.727 29.883 15.893 -99.200 -91.000 HIS 88 0.900 -1.970 28.425 -10.699 -99.200 -91.000 PHE 92 1.000 -1.881 25.224 3.749 -99.200 -91.000 HIS 93 0.900 -4.254 16.620 1.516 -99.200 -91.000 PHE 117 1.000 -4.202 25.838 7.988 -99.200 -91.000 PHE 125 1.000 -1.784 16.970 9.129 -99.200 -91.000 TYR 127 0.840 2.132 23.399 0.505 -99.200 -91.000 TRP 137 1.040 -2.092 20.361 -16.737 -99.200 -91.000 TRP6 137 1.020 -2.737 22.551 -17.355 -99.200 -91.000 HIS 138 0.900 -3.699 24.204 -12.052 -99.200 -91.000 HIS 164 0.900 17.911 14.039 19.460 -99.200 -91.000 TYR 165 0.840 13.454 17.137 13.618 -99.200 -91.000 TYR 169 0.840 19.229 16.770 4.596 -99.200 -91.000 PHE 174 1.000 6.701 16.925 -7.113 -99.200 -91.000 TYR 177 0.840 1.200 10.576 -15.002 -99.200 -91.000 TYR 186 0.840 9.763 11.319 -23.126 -99.200 -91.000 TYR 189 0.840 3.351 19.845 -25.505 -99.200 -91.000 TYR 196 0.840 -6.251 20.213 -20.064 -99.200 -91.000 HIS 210 0.900 10.640 11.556 -17.894 -99.200 -91.000 PHE 213 1.000 13.296 10.343 -4.460 -99.200 -91.000 HIS 238 0.900 9.668 10.071 -0.163 -99.200 -91.000 HIS 248 0.900 15.332 -0.385 1.591 -99.200 -91.000 HIS 253 0.900 18.222 -1.341 9.155 -99.200 -91.000 TRP 256 1.040 12.441 5.442 17.288 -99.200 -91.000 TRP6 256 1.020 11.060 3.806 18.259 -99.200 -91.000 TRP 258 1.040 5.301 8.992 14.111 -99.200 -91.000 TRP6 258 1.020 7.495 9.692 14.651 -99.200 -91.000 PHE 263 1.000 5.266 14.088 13.370 -99.200 -91.000 TRP 274 1.040 9.718 5.158 5.213 -99.200 -91.000 TRP6 274 1.020 11.943 4.444 5.529 -99.200 -91.000 PHE 275 1.000 2.229 1.801 0.186 -99.200 -91.000 TYR 286 0.840 19.903 4.934 9.879 -99.200 -91.000 PHE 288 1.000 22.772 8.619 7.931 -99.200 -91.000 TYR 294 0.840 24.411 5.152 4.816 -99.200 -91.000 TYR 296 0.840 14.738 8.790 1.238 -99.200 -91.000 HIS 299 0.900 14.005 -2.065 -2.749 -99.200 -91.000 PHE 305 1.000 19.029 1.618 -9.052 -99.200 -91.000 HIS 312 0.900 23.760 8.746 -5.229 -99.200 -91.000 TRP 319 1.040 33.733 -0.226 8.484 -99.200 -91.000 TRP6 319 1.020 31.953 -0.057 6.941 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1waeA1 ASP 2 HA -0.02 -0.06 0.22 -0.75 4.63 4.02 1waeA1 ASP 2 HB2 -0.02 0.03 0.07 -0.04 2.71 2.75 1waeA1 ASP 2 HB3 -0.03 -0.03 0.03 -0.04 2.70 2.63 1waeA1 ALA 3 H -0.14 0.06 0.10 -0.55 8.40 7.87 1waeA1 ALA 3 HA -0.35 0.22 0.37 -0.75 4.34 3.82 1waeA1 ALA 3 HB3 -0.96 -0.02 0.02 -0.04 1.41 0.40 1waeA1 ASP 4 H -0.10 -0.12 -0.48 -0.55 8.40 7.16 1waeA1 ASP 4 HA -0.04 0.06 0.22 -0.75 4.63 4.12 1waeA1 ASP 4 HB2 -0.04 -0.04 0.05 -0.04 2.71 2.63 1waeA1 ASP 4 HB3 -0.04 -0.00 -0.01 -0.04 2.70 2.60 1waeA1 LYS 5 H -0.04 0.03 -0.10 -0.55 8.42 7.75 1waeA1 LYS 5 HA -0.04 0.05 0.53 -0.75 4.32 4.11 1waeA1 LEU 6 H -0.01 0.06 -0.16 -0.55 8.37 7.71 1waeA1 LEU 6 HA 0.01 -0.01 0.24 -0.75 4.35 3.84 1waeA1 LEU 6 HB2 -0.01 0.05 -0.11 -0.04 1.64 1.52 1waeA1 LEU 6 HB3 0.03 0.04 -0.00 -0.04 1.64 1.66 1waeA1 LEU 6 HG -0.02 0.55 0.23 -0.04 1.64 2.35 1waeA1 LEU 6 HD13 0.04 -0.06 -0.13 -0.04 0.93 0.74 1waeA1 LEU 6 HD23 0.03 -0.03 -0.06 -0.04 0.89 0.78 1waeA1 PRO 7 HA 0.02 0.00 0.62 -0.51 4.44 4.58 1waeA1 PRO 7 HB2 0.02 0.04 -0.01 -0.04 2.28 2.29 1waeA1 PRO 7 HB3 0.01 0.02 0.13 -0.04 2.02 2.13 1waeA1 PRO 7 HG2 0.00 0.07 0.09 -0.04 2.03 2.15 1waeA1 PRO 7 HG3 -0.00 -0.01 0.10 -0.04 2.03 2.08 1waeA1 PRO 7 HD2 0.02 0.30 0.24 -0.04 3.68 4.20 1waeA1 PRO 7 HD3 0.01 0.06 0.14 -0.04 3.65 3.82 1waeA1 HIS 8 H 0.09 0.09 0.25 -0.55 8.41 8.29 1waeA1 HIS 8 HA -0.05 0.28 1.05 -0.75 4.63 5.15 1waeA1 HIS 8 HB2 -0.05 -0.09 0.12 -0.04 3.26 3.20 1waeA1 HIS 8 HB3 -0.06 0.02 0.08 -0.04 3.20 3.19 1waeA1 HIS 8 HD2 -0.06 0.14 -0.50 -0.04 6.97 6.50 1waeA1 HIS 8 HE1 -0.06 -0.07 -0.04 -0.04 7.75 7.54 1waeA1 THR 9 H -0.06 0.67 0.44 -0.55 8.28 8.77 1waeA1 THR 9 HA -0.03 0.10 0.72 -0.75 4.39 4.43 1waeA1 THR 9 HB -0.03 0.03 -0.21 -0.04 4.32 4.07 1waeA1 THR 9 HG23 -0.10 0.01 -0.16 -0.04 1.22 0.92 1waeA1 LYS 10 H -0.08 0.20 0.18 -0.55 8.42 8.17 1waeA1 LYS 10 HA -0.19 0.23 1.08 -0.75 4.32 4.68 1waeA1 LYS 10 HB2 -0.07 -0.04 0.13 -0.04 1.87 1.85 1waeA1 LYS 10 HB3 -0.09 0.06 -0.04 -0.04 1.79 1.67 1waeA1 LYS 10 HG2 -0.07 0.04 -0.03 -0.04 1.46 1.37 1waeA1 LYS 10 HG3 -0.05 -0.05 -0.22 -0.04 1.46 1.10 1waeA1 LYS 10 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.57 1waeA1 LYS 10 HD3 -0.03 0.01 -0.04 -0.04 1.68 1.57 1waeA1 LYS 10 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.88 1waeA1 LYS 10 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.87 1waeA1 VAL 11 H -0.42 0.64 0.33 -0.55 8.24 8.23 1waeA1 VAL 11 HA -0.21 0.15 0.95 -0.75 4.13 4.27 1waeA1 VAL 11 HB -0.92 0.02 0.08 -0.04 2.12 1.26 1waeA1 VAL 11 HG13 -0.50 -0.01 -0.21 -0.04 0.97 0.21 1waeA1 VAL 11 HG23 -0.33 0.00 -0.09 -0.04 0.95 0.49 1waeA1 THR 12 H -0.12 0.19 0.18 -0.55 8.28 7.98 1waeA1 THR 12 HA -0.02 0.10 0.92 -0.75 4.39 4.64 1waeA1 THR 12 HB -0.01 -0.01 0.17 -0.04 4.32 4.42 1waeA1 THR 12 HG23 0.02 0.03 -0.06 -0.04 1.22 1.16 1waeA1 LEU 13 H 0.06 0.11 0.18 -0.55 8.37 8.16 1waeA1 LEU 13 HA 0.14 0.10 0.53 -0.75 4.35 4.36 1waeA1 LEU 13 HB2 0.10 -0.01 0.10 -0.04 1.64 1.78 1waeA1 LEU 13 HB3 0.13 0.07 0.04 -0.04 1.64 1.84 1waeA1 LEU 13 HG 0.21 -0.04 -0.03 -0.04 1.64 1.75 1waeA1 LEU 13 HD13 0.10 0.02 -0.02 -0.04 0.93 0.99 1waeA1 LEU 13 HD23 0.22 0.00 -0.12 -0.04 0.89 0.95 1waeA1 VAL 14 H 0.16 0.18 0.19 -0.55 8.24 8.22 1waeA1 VAL 14 HA 0.08 0.17 0.91 -0.75 4.13 4.54 1waeA1 VAL 14 HB 0.08 -0.00 0.04 -0.04 2.12 2.20 1waeA1 VAL 14 HG13 0.11 0.01 -0.15 -0.04 0.97 0.90 1waeA1 VAL 14 HG23 0.11 0.03 -0.40 -0.04 0.95 0.65 1waeA1 ALA 15 H 0.06 0.07 0.11 -0.55 8.40 8.09 1waeA1 ALA 15 HA 0.06 0.12 0.47 -0.75 4.34 4.23 1waeA1 ALA 15 HB3 0.04 0.02 0.11 -0.04 1.41 1.54 1waeA1 PRO 16 HA 0.07 0.12 0.58 -0.51 4.44 4.69 1waeA1 PRO 16 HB2 0.04 0.05 -0.02 -0.04 2.28 2.31 1waeA1 PRO 16 HB3 0.04 0.01 0.11 -0.04 2.02 2.14 1waeA1 PRO 16 HG2 0.05 0.33 -0.17 -0.04 2.03 2.19 1waeA1 PRO 16 HG3 0.05 -0.04 -0.03 -0.04 2.03 1.97 1waeA1 PRO 16 HD2 0.05 0.07 0.15 -0.04 3.68 3.91 1waeA1 PRO 16 HD3 0.06 0.08 0.16 -0.04 3.65 3.91 1waeA1 PRO 17 HA 0.07 0.15 0.50 -0.51 4.44 4.65 1waeA1 PRO 17 HB2 0.11 -0.14 0.19 -0.04 2.28 2.41 1waeA1 PRO 17 HB3 0.02 0.06 0.19 -0.04 2.02 2.25 1waeA1 PRO 17 HG2 0.12 -0.02 0.02 -0.04 2.03 2.11 1waeA1 PRO 17 HG3 0.00 0.09 0.11 -0.04 2.03 2.19 1waeA1 PRO 17 HD2 0.07 0.05 0.14 -0.04 3.68 3.90 1waeA1 PRO 17 HD3 0.04 0.17 0.43 -0.04 3.65 4.24 1waeA1 GLN 18 H 0.10 0.33 0.14 -0.55 8.47 8.50 1waeA1 GLN 18 HA 0.10 0.13 0.79 -0.75 4.36 4.63 1waeA1 GLN 18 HB2 0.08 0.08 -0.06 -0.04 2.15 2.20 1waeA1 GLN 18 HB3 0.07 -0.02 0.09 -0.04 2.02 2.12 1waeA1 GLN 18 HG2 0.10 0.06 0.05 -0.04 2.40 2.57 1waeA1 GLN 18 HG3 0.08 -0.04 0.03 -0.04 2.39 2.42 1waeA1 GLN 18 HE21 0.26 -0.03 0.02 -0.04 6.97 7.18 1waeA1 GLN 18 HE22 0.14 0.05 0.01 -0.04 7.69 7.84 1waeA1 VAL 19 H 0.03 0.24 0.19 -0.55 8.24 8.15 1waeA1 VAL 19 HA 0.02 0.14 0.76 -0.75 4.13 4.30 1waeA1 VAL 19 HB 0.03 -0.03 -0.03 -0.04 2.12 2.05 1waeA1 VAL 19 HG13 -0.19 0.04 -0.17 -0.04 0.97 0.61 1waeA1 VAL 19 HG23 -0.01 0.01 -0.36 -0.04 0.95 0.55 1waeA1 HIS 20 H 0.03 0.14 0.11 -0.55 8.41 8.14 1waeA1 HIS 20 HA 0.09 0.06 0.35 -0.75 4.63 4.38 1waeA1 HIS 20 HB2 0.10 0.12 0.14 -0.04 3.26 3.58 1waeA1 HIS 20 HB3 0.10 -0.13 0.20 -0.04 3.20 3.32 1waeA1 HIS 20 HD2 0.13 0.12 0.13 -0.04 6.97 7.30 1waeA1 HIS 20 HE1 0.13 0.06 0.03 -0.04 7.75 7.93 1waeA1 PRO 21 HA 0.09 0.01 0.42 -0.51 4.44 4.45 1waeA1 PRO 21 HB2 0.11 -0.01 0.02 -0.04 2.28 2.36 1waeA1 PRO 21 HB3 0.05 0.00 0.11 -0.04 2.02 2.14 1waeA1 PRO 21 HG2 0.08 -0.00 0.11 -0.04 2.03 2.17 1waeA1 PRO 21 HG3 0.07 0.04 0.14 -0.04 2.03 2.23 1waeA1 PRO 21 HD2 0.17 0.09 0.22 -0.04 3.68 4.12 1waeA1 PRO 21 HD3 0.13 0.14 0.23 -0.04 3.65 4.10 1waeA1 HIS 22 H -0.14 0.26 0.24 -0.55 8.41 8.23 1waeA1 HIS 22 HA 0.12 0.03 0.47 -0.75 4.63 4.50 1waeA1 HIS 22 HB2 0.13 -0.03 0.04 -0.04 3.26 3.37 1waeA1 HIS 22 HB3 0.13 0.23 -0.19 -0.04 3.20 3.33 1waeA1 HIS 22 HD2 0.04 0.17 -0.41 -0.04 6.97 6.72 1waeA1 HIS 22 HE1 0.07 -0.06 -0.19 -0.04 7.75 7.52 1waeA1 GLU 23 H 0.24 0.18 0.10 -0.55 8.60 8.57 1waeA1 GLU 23 HA -0.05 0.08 0.78 -0.75 4.29 4.35 1waeA1 GLU 23 HB2 0.12 -0.00 0.01 -0.04 2.09 2.18 1waeA1 GLU 23 HB3 0.02 0.22 -0.18 -0.04 1.99 2.01 1waeA1 GLU 23 HG2 -0.01 0.00 -0.04 -0.04 2.34 2.25 1waeA1 GLU 23 HG3 0.04 -0.06 -0.06 -0.04 2.34 2.22 1waeA1 GLN 24 H -0.07 0.08 0.09 -0.55 8.47 8.02 1waeA1 GLN 24 HA 0.09 0.11 0.65 -0.75 4.36 4.46 1waeA1 GLN 24 HB2 -0.15 -0.00 0.24 -0.04 2.15 2.20 1waeA1 GLN 24 HB3 -0.10 -0.04 0.18 -0.04 2.02 2.02 1waeA1 GLN 24 HG2 -0.20 -0.02 -0.01 -0.04 2.40 2.14 1waeA1 GLN 24 HG3 -0.29 0.03 -0.12 -0.04 2.39 1.98 1waeA1 GLN 24 HE21 -0.73 0.48 0.16 -0.04 6.97 6.84 1waeA1 GLN 24 HE22 -0.61 0.02 0.01 -0.04 7.69 7.07 1waeA1 ALA 25 H -0.04 0.02 0.08 -0.55 8.40 7.91 1waeA1 ALA 25 HA 0.01 0.20 0.36 -0.75 4.34 4.16 1waeA1 ALA 25 HB3 -0.03 0.01 -0.02 -0.04 1.41 1.32 1waeA1 THR 26 H -0.05 0.56 0.32 -0.55 8.28 8.57 1waeA1 THR 26 HA -0.07 0.00 0.60 -0.75 4.39 4.17 1waeA1 THR 26 HB -0.18 0.15 -0.37 -0.04 4.32 3.88 1waeA1 THR 26 HG23 -0.39 0.06 -0.07 -0.04 1.22 0.78 1waeA1 LYS 27 H -0.06 0.10 0.13 -0.55 8.42 8.03 1waeA1 LYS 27 HA -0.04 0.20 0.70 -0.75 4.32 4.43 1waeA1 LYS 27 HB2 -0.04 -0.03 0.05 -0.04 1.87 1.82 1waeA1 LYS 27 HB3 -0.03 0.00 0.10 -0.04 1.79 1.82 1waeA1 SER 28 H -0.09 -0.03 -0.11 -0.55 8.46 7.68 1waeA1 SER 28 HA -0.04 0.02 0.46 -0.75 4.49 4.17 1waeA1 SER 28 HB2 -0.10 0.05 -0.06 -0.04 3.95 3.80 1waeA1 SER 28 HB3 -0.05 0.06 0.06 -0.04 3.93 3.96 1waeA1 GLY 29 H -0.02 0.03 0.15 -0.55 8.43 8.04 1waeA1 GLY 29 HA2 -0.02 0.16 0.69 -0.51 4.01 4.33 1waeA1 GLY 29 HA3 -0.01 -0.01 0.34 -0.51 4.01 3.83 1waeA1 PRO 30 HA 0.02 -0.01 0.24 -0.51 4.44 4.19 1waeA1 PRO 30 HB2 0.08 0.01 -0.05 -0.04 2.28 2.28 1waeA1 PRO 30 HB3 0.07 0.23 -0.05 -0.04 2.02 2.23 1waeA1 PRO 30 HG2 0.04 0.02 0.05 -0.04 2.03 2.09 1waeA1 PRO 30 HG3 0.02 0.05 0.02 -0.04 2.03 2.08 1waeA1 PRO 30 HD2 0.01 0.06 0.16 -0.04 3.68 3.88 1waeA1 PRO 30 HD3 0.00 0.12 0.18 -0.04 3.65 3.92 1waeA1 LYS 31 H 0.05 0.14 0.24 -0.55 8.42 8.29 1waeA1 LYS 31 HA 0.03 0.24 0.68 -0.75 4.32 4.51 1waeA1 LYS 31 HB2 -0.00 -0.12 -0.12 -0.04 1.87 1.59 1waeA1 LYS 31 HB3 -0.01 0.05 -0.09 -0.04 1.79 1.69 1waeA1 LYS 31 HG2 0.00 0.07 -0.11 -0.04 1.46 1.38 1waeA1 LYS 31 HG3 -0.00 0.16 -0.45 -0.04 1.46 1.13 1waeA1 LYS 31 HD2 -0.01 -0.05 -0.14 -0.04 1.69 1.44 1waeA1 LYS 31 HD3 -0.01 -0.01 -0.21 -0.04 1.68 1.40 1waeA1 LYS 31 HE2 -0.01 -0.02 -0.07 -0.04 2.99 2.84 1waeA1 LYS 31 HE3 -0.02 0.05 -0.07 -0.04 2.99 2.90 1waeA1 VAL 32 H -0.06 0.70 0.25 -0.55 8.24 8.58 1waeA1 VAL 32 HA -0.09 0.12 0.96 -0.75 4.13 4.36 1waeA1 VAL 32 HB -0.82 0.00 0.16 -0.04 2.12 1.42 1waeA1 VAL 32 HG13 -0.56 -0.03 -0.19 -0.04 0.97 0.15 1waeA1 VAL 32 HG23 -0.23 0.01 -0.08 -0.04 0.95 0.61 1waeA1 VAL 33 H -0.10 0.64 0.26 -0.55 8.24 8.48 1waeA1 VAL 33 HA -0.19 0.13 0.88 -0.75 4.13 4.20 1waeA1 VAL 33 HB -0.03 -0.04 0.15 -0.04 2.12 2.17 1waeA1 VAL 33 HG13 -0.40 0.02 -0.12 -0.04 0.97 0.42 1waeA1 VAL 33 HG23 -0.02 0.01 -0.07 -0.04 0.95 0.82 1waeA1 GLU 34 H -0.26 0.78 0.48 -0.55 8.60 9.06 1waeA1 GLU 34 HA -0.13 0.28 0.93 -0.75 4.29 4.62 1waeA1 GLU 34 HB2 -0.13 0.00 0.24 -0.04 2.09 2.15 1waeA1 GLU 34 HB3 -0.08 -0.02 0.03 -0.04 1.99 1.88 1waeA1 GLU 34 HG2 -0.07 0.02 -0.01 -0.04 2.34 2.23 1waeA1 GLU 34 HG3 -0.16 0.01 -0.09 -0.04 2.34 2.06 1waeA1 PHE 35 H 0.08 0.64 0.48 -0.55 8.34 8.98 1waeA1 PHE 35 HA -0.05 0.22 0.96 -0.75 4.62 5.01 1waeA1 PHE 35 HB2 -0.05 -0.06 -0.04 -0.04 3.15 2.96 1waeA1 PHE 35 HB3 -0.03 0.02 -0.02 -0.04 3.06 2.98 1waeA1 PHE 35 HD2 -0.08 0.02 -0.11 -0.04 7.28 7.06 1waeA1 PHE 35 HE2 -0.10 -0.00 -0.12 -0.04 7.38 7.12 1waeA1 PHE 35 HZ 0.03 0.13 -0.15 -0.04 7.32 7.29 1waeA1 THR 36 H 0.14 0.28 0.25 -0.55 8.28 8.40 1waeA1 THR 36 HA 0.08 0.26 0.89 -0.75 4.39 4.87 1waeA1 THR 36 HB 0.05 -0.02 0.07 -0.04 4.32 4.38 1waeA1 THR 36 HG23 0.04 0.00 0.02 -0.04 1.22 1.25 1waeA1 MET 37 H 0.07 0.57 0.36 -0.55 8.47 8.92 1waeA1 MET 37 HA 0.08 0.16 0.80 -0.75 4.52 4.80 1waeA1 MET 37 HB2 0.08 -0.01 0.01 -0.04 2.15 2.19 1waeA1 MET 37 HB3 0.16 -0.06 -0.05 -0.04 2.03 2.04 1waeA1 MET 37 HG2 0.05 0.14 -0.02 -0.04 2.63 2.75 1waeA1 MET 37 HG3 -0.03 -0.05 -0.33 -0.04 2.56 2.12 1waeA1 MET 37 HE3 -0.74 -0.02 -0.18 -0.04 2.10 1.13 1waeA1 THR 38 H 0.07 0.20 0.17 -0.55 8.28 8.18 1waeA1 THR 38 HA 0.04 0.26 1.17 -0.75 4.39 5.10 1waeA1 THR 38 HB 0.02 -0.02 0.13 -0.04 4.32 4.41 1waeA1 THR 38 HG23 0.01 0.04 -0.07 -0.04 1.22 1.16 1waeA1 ILE 39 H -0.02 0.54 0.31 -0.55 8.25 8.53 1waeA1 ILE 39 HA -0.16 0.12 0.67 -0.75 4.18 4.06 1waeA1 ILE 39 HB -0.18 0.01 0.18 -0.04 1.89 1.86 1waeA1 ILE 39 HG12 -0.48 0.01 -0.06 -0.04 1.49 0.91 1waeA1 ILE 39 HG13 -0.07 -0.07 0.00 -0.04 1.21 1.04 1waeA1 ILE 39 HG23 -0.70 0.01 -0.14 -0.04 0.93 0.06 1waeA1 ILE 39 HD13 -0.15 0.00 -0.15 -0.04 0.88 0.55 1waeA1 GLU 40 H -0.17 0.55 0.27 -0.55 8.60 8.70 1waeA1 GLU 40 HA -0.08 0.14 0.89 -0.75 4.29 4.49 1waeA1 GLU 40 HB2 -0.04 0.03 -0.17 -0.04 2.09 1.87 1waeA1 GLU 40 HB3 -0.06 -0.08 0.04 -0.04 1.99 1.85 1waeA1 GLU 40 HG2 -0.05 0.19 -0.24 -0.04 2.34 2.20 1waeA1 GLU 40 HG3 -0.03 -0.02 -0.01 -0.04 2.34 2.24 1waeA1 GLU 41 H -0.07 0.14 0.13 -0.55 8.60 8.25 1waeA1 GLU 41 HA -0.13 0.18 0.84 -0.75 4.29 4.42 1waeA1 GLU 41 HB2 -0.04 -0.02 0.17 -0.04 2.09 2.16 1waeA1 GLU 41 HB3 -0.07 0.06 0.12 -0.04 1.99 2.06 1waeA1 GLU 41 HG2 -0.08 0.08 0.04 -0.04 2.34 2.33 1waeA1 GLU 41 HG3 -0.06 -0.03 0.01 -0.04 2.34 2.22 1waeA1 LYS 42 H -0.08 0.68 0.21 -0.55 8.42 8.67 1waeA1 LYS 42 HA -0.03 0.01 0.53 -0.75 4.32 4.08 1waeA1 LYS 42 HB2 -0.03 0.04 0.02 -0.04 1.87 1.85 1waeA1 LYS 42 HB3 -0.04 0.07 -0.26 -0.04 1.79 1.52 1waeA1 LYS 42 HG2 -0.08 -0.05 -0.21 -0.04 1.46 1.08 1waeA1 LYS 42 HG3 -0.06 0.04 -0.32 -0.04 1.46 1.08 1waeA1 LYS 42 HD2 -0.05 -0.06 -0.21 -0.04 1.69 1.33 1waeA1 LYS 42 HD3 -0.07 0.01 -0.20 -0.04 1.68 1.39 1waeA1 LYS 42 HE2 -0.05 0.00 -0.08 -0.04 2.99 2.82 1waeA1 LYS 42 HE3 -0.03 -0.04 -0.06 -0.04 2.99 2.82 1waeA1 LYS 43 H -0.01 0.13 0.16 -0.55 8.42 8.14 1waeA1 LYS 43 HA -0.01 0.19 0.92 -0.75 4.32 4.66 1waeA1 LYS 43 HB2 0.02 -0.03 0.07 -0.04 1.87 1.88 1waeA1 LYS 43 HB3 0.00 -0.01 0.14 -0.04 1.79 1.88 1waeA1 LYS 43 HG2 0.01 -0.01 -0.14 -0.04 1.46 1.27 1waeA1 LYS 43 HG3 0.01 0.05 -0.07 -0.04 1.46 1.41 1waeA1 LYS 43 HD2 0.06 -0.10 -0.11 -0.04 1.69 1.50 1waeA1 LYS 43 HD3 0.06 0.01 -0.06 -0.04 1.68 1.64 1waeA1 LYS 43 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 1waeA1 LYS 43 HE3 0.02 -0.03 -0.07 -0.04 2.99 2.87 1waeA1 MET 44 H -0.04 0.56 0.41 -0.55 8.47 8.86 1waeA1 MET 44 HA -0.04 0.19 1.00 -0.75 4.52 4.91 1waeA1 MET 44 HB2 -0.08 -0.03 0.05 -0.04 2.15 2.05 1waeA1 MET 44 HB3 -0.07 0.11 0.01 -0.04 2.03 2.04 1waeA1 MET 44 HG2 -0.06 0.04 -0.13 -0.04 2.63 2.44 1waeA1 MET 44 HG3 -0.07 -0.04 -0.52 -0.04 2.56 1.89 1waeA1 MET 44 HE3 -0.07 0.01 -0.02 -0.04 2.10 1.98 1waeA1 VAL 45 H -0.04 0.18 0.16 -0.55 8.24 8.00 1waeA1 VAL 45 HA -0.06 0.21 0.78 -0.75 4.13 4.31 1waeA1 VAL 45 HB -0.03 0.01 0.15 -0.04 2.12 2.20 1waeA1 VAL 45 HG13 -0.03 -0.01 -0.11 -0.04 0.97 0.77 1waeA1 VAL 45 HG23 -0.02 0.00 -0.05 -0.04 0.95 0.85 1waeA1 ILE 46 H -0.12 0.55 0.28 -0.55 8.25 8.41 1waeA1 ILE 46 HA -0.10 0.36 1.02 -0.75 4.18 4.70 1waeA1 ILE 46 HB -0.21 -0.07 0.11 -0.04 1.89 1.68 1waeA1 ILE 46 HG12 -0.26 -0.02 -0.22 -0.04 1.49 0.95 1waeA1 ILE 46 HG13 -0.24 0.15 -0.11 -0.04 1.21 0.97 1waeA1 ILE 46 HG23 -0.13 0.09 -0.18 -0.04 0.93 0.66 1waeA1 ILE 46 HD13 -0.77 -0.03 -0.22 -0.04 0.88 -0.18 1waeA1 ASP 47 H -0.08 0.17 0.14 -0.55 8.40 8.08 1waeA1 ASP 47 HA -0.03 0.20 0.76 -0.75 4.63 4.80 1waeA1 ASP 47 HB2 0.05 -0.04 0.23 -0.04 2.71 2.91 1waeA1 ASP 47 HB3 -0.03 0.17 -0.08 -0.04 2.70 2.72 1waeA1 ASP 48 H 0.01 0.19 0.17 -0.55 8.40 8.22 1waeA1 ASP 48 HA -0.00 0.19 0.56 -0.75 4.63 4.63 1waeA1 ASP 48 HB2 0.01 -0.00 0.08 -0.04 2.71 2.76 1waeA1 ASP 48 HB3 0.01 0.03 0.11 -0.04 2.70 2.80 1waeA1 LYS 49 H 0.04 -0.01 -0.11 -0.55 8.42 7.78 1waeA1 LYS 49 HA 0.02 0.28 0.99 -0.75 4.32 4.86 1waeA1 LYS 49 HB2 0.06 0.03 0.06 -0.04 1.87 1.98 1waeA1 LYS 49 HB3 0.05 0.04 0.07 -0.04 1.79 1.91 1waeA1 LYS 49 HG2 0.08 -0.04 0.05 -0.04 1.46 1.52 1waeA1 LYS 49 HG3 0.10 -0.11 -0.05 -0.04 1.46 1.36 1waeA1 LYS 49 HD2 0.15 -0.00 -0.01 -0.04 1.69 1.79 1waeA1 LYS 49 HD3 0.09 0.03 0.01 -0.04 1.68 1.77 1waeA1 LYS 49 HE2 0.43 0.00 0.01 -0.04 2.99 3.39 1waeA1 LYS 49 HE3 0.17 0.05 0.02 -0.04 2.99 3.19 1waeA1 GLY 50 H 0.00 -0.03 -0.10 -0.55 8.43 7.76 1waeA1 GLY 50 HA2 -0.01 0.09 0.12 -0.51 4.01 3.71 1waeA1 GLY 50 HA3 0.01 0.17 0.22 -0.51 4.01 3.91 1waeA1 THR 51 H -0.01 -0.17 0.01 -0.55 8.28 7.57 1waeA1 THR 51 HA 0.00 0.11 0.39 -0.75 4.39 4.14 1waeA1 THR 51 HB -0.20 -0.11 0.04 -0.04 4.32 4.00 1waeA1 THR 51 HG23 -0.29 0.06 -0.06 -0.04 1.22 0.89 1waeA1 THR 52 H -0.02 0.17 0.22 -0.55 8.28 8.10 1waeA1 THR 52 HA -0.06 0.32 1.23 -0.75 4.39 5.13 1waeA1 THR 52 HB -0.01 0.03 -0.01 -0.04 4.32 4.29 1waeA1 THR 52 HG23 -0.01 0.01 -0.13 -0.04 1.22 1.05 1waeA1 LEU 53 H -0.05 0.71 0.38 -0.55 8.37 8.87 1waeA1 LEU 53 HA 0.02 0.13 0.90 -0.75 4.35 4.64 1waeA1 LEU 53 HB2 -0.08 -0.01 -0.06 -0.04 1.64 1.45 1waeA1 LEU 53 HB3 -0.08 0.04 0.11 -0.04 1.64 1.67 1waeA1 LEU 53 HG -0.04 -0.04 -0.71 -0.04 1.64 0.80 1waeA1 LEU 53 HD13 0.03 -0.03 -0.06 -0.04 0.93 0.83 1waeA1 LEU 53 HD23 -0.09 0.03 -0.08 -0.04 0.89 0.70 1waeA1 GLN 54 H 0.09 0.16 0.10 -0.55 8.47 8.27 1waeA1 GLN 54 HA 0.02 0.06 0.72 -0.75 4.36 4.41 1waeA1 GLN 54 HB2 0.11 -0.01 0.20 -0.04 2.15 2.40 1waeA1 GLN 54 HB3 0.08 -0.02 0.05 -0.04 2.02 2.08 1waeA1 GLN 54 HG2 0.14 -0.02 -0.09 -0.04 2.40 2.38 1waeA1 GLN 54 HG3 0.13 0.01 -0.15 -0.04 2.39 2.34 1waeA1 GLN 54 HE21 0.07 0.04 -0.33 -0.04 6.97 6.71 1waeA1 GLN 54 HE22 0.13 0.23 -0.45 -0.04 7.69 7.56 1waeA1 ALA 55 H -0.05 0.53 0.35 -0.55 8.40 8.68 1waeA1 ALA 55 HA -0.13 0.19 0.66 -0.75 4.34 4.30 1waeA1 ALA 55 HB3 -0.12 0.04 0.07 -0.04 1.41 1.36 1waeA1 MET 56 H -0.20 0.70 0.17 -0.55 8.47 8.59 1waeA1 MET 56 HA -0.22 0.04 0.76 -0.75 4.52 4.35 1waeA1 MET 56 HB2 -0.33 0.03 -0.03 -0.04 2.15 1.79 1waeA1 MET 56 HB3 -0.32 -0.04 -0.07 -0.04 2.03 1.56 1waeA1 MET 56 HG2 -0.35 -0.02 -0.14 -0.04 2.63 2.08 1waeA1 MET 56 HG3 -0.48 0.05 -0.29 -0.04 2.56 1.79 1waeA1 MET 56 HE3 -2.01 -0.01 -0.16 -0.04 2.10 -0.12 1waeA1 THR 57 H -0.23 0.35 0.08 -0.55 8.28 7.93 1waeA1 THR 57 HA -0.16 0.26 0.84 -0.75 4.39 4.58 1waeA1 THR 57 HB -0.05 0.28 -0.16 -0.04 4.32 4.35 1waeA1 THR 57 HG23 -0.13 0.02 -0.49 -0.04 1.22 0.58 1waeA1 PHE 58 H 0.12 0.34 0.13 -0.55 8.34 8.37 1waeA1 PHE 58 HA -0.03 0.06 0.69 -0.75 4.62 4.59 1waeA1 PHE 58 HB2 0.09 0.04 0.16 -0.04 3.15 3.41 1waeA1 PHE 58 HB3 0.08 0.02 -0.04 -0.04 3.06 3.08 1waeA1 PHE 58 HD2 0.03 0.01 -0.12 -0.04 7.28 7.16 1waeA1 PHE 58 HE2 0.02 0.04 -0.32 -0.04 7.38 7.09 1waeA1 PHE 58 HZ 0.04 0.08 -0.30 -0.04 7.32 7.10 1waeA1 ASN 59 H 0.08 0.42 -0.01 -0.55 8.53 8.48 1waeA1 ASN 59 HA 0.05 0.12 0.40 -0.75 4.76 4.57 1waeA1 ASN 59 HB2 0.12 0.05 -0.42 -0.04 2.88 2.59 1waeA1 ASN 59 HB3 0.07 0.06 0.20 -0.04 2.79 3.07 1waeA1 ASN 59 HD21 0.07 0.06 0.10 -0.04 7.03 7.23 1waeA1 ASN 59 HD22 0.07 0.04 0.01 -0.04 7.74 7.83 1waeA1 GLY 60 H -0.01 0.03 -0.48 -0.55 8.43 7.42 1waeA1 GLY 60 HA2 -0.03 -0.02 0.20 -0.51 4.01 3.66 1waeA1 GLY 60 HA3 -0.00 0.11 0.50 -0.51 4.01 4.10 1waeA1 SER 61 H 0.02 0.28 -0.32 -0.55 8.46 7.89 1waeA1 SER 61 HA -0.03 0.17 0.93 -0.75 4.49 4.81 1waeA1 SER 61 HB2 0.01 0.09 -0.04 -0.04 3.95 3.98 1waeA1 SER 61 HB3 0.02 -0.05 -0.11 -0.04 3.93 3.75 1waeA1 MET 62 H -0.09 0.23 0.05 -0.55 8.47 8.12 1waeA1 MET 62 HA -0.15 0.12 0.77 -0.75 4.52 4.50 1waeA1 MET 62 HB2 -0.30 0.01 0.04 -0.04 2.15 1.85 1waeA1 MET 62 HB3 -0.94 -0.09 -0.00 -0.04 2.03 0.96 1waeA1 MET 62 HG2 -0.53 0.06 0.14 -0.04 2.63 2.26 1waeA1 MET 62 HG3 -0.25 -0.02 -0.22 -0.04 2.56 2.03 1waeA1 MET 62 HE3 -0.70 -0.04 -0.09 -0.04 2.10 1.23 1waeA1 PRO 63 HA 0.18 0.12 0.46 -0.51 4.44 4.70 1waeA1 PRO 63 HB2 0.05 0.09 0.19 -0.04 2.28 2.57 1waeA1 PRO 63 HB3 0.28 -0.15 0.10 -0.04 2.02 2.21 1waeA1 PRO 63 HG2 0.05 0.27 -0.11 -0.04 2.03 2.20 1waeA1 PRO 63 HG3 0.03 -0.13 -0.05 -0.04 2.03 1.84 1waeA1 PRO 63 HD2 0.08 0.19 0.44 -0.04 3.68 4.35 1waeA1 PRO 63 HD3 0.22 -0.15 0.26 -0.04 3.65 3.94 1waeA1 GLY 64 H 0.09 0.51 0.36 -0.55 8.43 8.84 1waeA1 GLY 64 HA2 0.14 0.24 0.57 -0.51 4.01 4.45 1waeA1 GLY 64 HA3 0.18 -0.11 0.31 -0.51 4.01 3.88 1waeA1 PRO 65 HA 0.08 0.14 0.52 -0.51 4.44 4.67 1waeA1 PRO 65 HB2 0.10 0.02 -0.13 -0.04 2.28 2.23 1waeA1 PRO 65 HB3 0.09 0.11 0.04 -0.04 2.02 2.22 1waeA1 PRO 65 HG2 0.08 -0.05 -0.02 -0.04 2.03 1.99 1waeA1 PRO 65 HG3 0.09 0.01 -0.01 -0.04 2.03 2.07 1waeA1 PRO 65 HD2 0.17 -0.00 0.14 -0.04 3.68 3.95 1waeA1 PRO 65 HD3 0.11 0.22 0.11 -0.04 3.65 4.04 1waeA1 THR 66 H 0.06 0.20 0.18 -0.55 8.28 8.17 1waeA1 THR 66 HA 0.08 0.28 0.80 -0.75 4.39 4.79 1waeA1 THR 66 HB -0.00 0.00 0.13 -0.04 4.32 4.41 1waeA1 THR 66 HG23 -0.05 -0.02 -0.28 -0.04 1.22 0.84 1waeA1 LEU 67 H 0.04 0.49 0.35 -0.55 8.37 8.70 1waeA1 LEU 67 HA 0.07 0.14 0.80 -0.75 4.35 4.60 1waeA1 LEU 67 HB2 -0.17 -0.04 0.15 -0.04 1.64 1.54 1waeA1 LEU 67 HB3 -0.54 0.01 -0.13 -0.04 1.64 0.94 1waeA1 LEU 67 HG -1.29 0.02 -0.10 -0.04 1.64 0.23 1waeA1 LEU 67 HD13 -0.22 -0.00 -0.26 -0.04 0.93 0.41 1waeA1 LEU 67 HD23 -0.70 -0.02 -0.15 -0.04 0.89 -0.01 1waeA1 VAL 68 H 0.52 0.22 0.10 -0.55 8.24 8.52 1waeA1 VAL 68 HA -0.03 0.37 1.18 -0.75 4.13 4.89 1waeA1 VAL 68 HB -0.18 0.02 0.05 -0.04 2.12 1.97 1waeA1 VAL 68 HG13 -0.35 0.01 -0.12 -0.04 0.97 0.47 1waeA1 VAL 68 HG23 -0.53 -0.01 -0.23 -0.04 0.95 0.14 1waeA1 VAL 69 H -0.00 0.55 0.31 -0.55 8.24 8.55 1waeA1 VAL 69 HA 0.13 0.17 0.70 -0.75 4.13 4.38 1waeA1 VAL 69 HB 0.05 -0.06 0.11 -0.04 2.12 2.18 1waeA1 VAL 69 HG13 0.17 -0.01 -0.25 -0.04 0.97 0.84 1waeA1 VAL 69 HG23 -0.01 -0.00 -0.22 -0.04 0.95 0.67 1waeA1 HIS 70 H 0.16 0.14 0.13 -0.55 8.41 8.29 1waeA1 HIS 70 HA 0.04 0.23 0.97 -0.75 4.63 5.12 1waeA1 HIS 70 HB2 0.01 -0.06 -0.02 -0.04 3.26 3.15 1waeA1 HIS 70 HB3 0.01 0.06 -0.03 -0.04 3.20 3.20 1waeA1 HIS 70 HD2 0.01 0.03 -0.25 -0.04 6.97 6.72 1waeA1 HIS 70 HE1 0.10 -0.13 -0.04 -0.04 7.75 7.64 1waeA1 GLU 71 H 0.09 0.61 0.12 -0.55 8.60 8.87 1waeA1 GLU 71 HA 0.01 0.20 0.38 -0.75 4.29 4.12 1waeA1 GLU 71 HB2 0.06 0.01 -0.09 -0.04 2.09 2.02 1waeA1 GLU 71 HB3 0.05 -0.13 0.11 -0.04 1.99 1.98 1waeA1 GLU 71 HG2 0.01 0.05 -0.21 -0.04 2.34 2.15 1waeA1 GLU 71 HG3 0.02 0.00 -0.30 -0.04 2.34 2.03 1waeA1 GLY 72 H -0.07 0.52 0.21 -0.55 8.43 8.55 1waeA1 GLY 72 HA2 -0.10 -0.05 0.31 -0.51 4.01 3.66 1waeA1 GLY 72 HA3 -0.03 0.12 0.72 -0.51 4.01 4.31 1waeA1 ASP 73 H -0.03 0.55 -0.18 -0.55 8.40 8.19 1waeA1 ASP 73 HA 0.01 0.04 0.71 -0.75 4.63 4.64 1waeA1 ASP 73 HB2 -0.02 0.04 0.10 -0.04 2.71 2.79 1waeA1 ASP 73 HB3 -0.01 0.05 0.15 -0.04 2.70 2.85 1waeA1 TYR 74 H 0.09 0.63 0.44 -0.55 8.29 8.90 1waeA1 TYR 74 HA -0.22 0.07 1.02 -0.75 4.56 4.67 1waeA1 TYR 74 HB2 -0.16 0.01 0.13 -0.04 3.06 3.00 1waeA1 TYR 74 HB3 -0.19 0.01 -0.05 -0.04 2.98 2.71 1waeA1 TYR 74 HD2 -0.07 -0.00 -0.19 -0.04 7.15 6.85 1waeA1 TYR 74 HE2 -0.02 0.00 -0.07 -0.04 6.85 6.72 1waeA1 VAL 75 H -0.65 0.57 0.32 -0.55 8.24 7.94 1waeA1 VAL 75 HA -0.19 0.21 0.84 -0.75 4.13 4.23 1waeA1 VAL 75 HB -2.09 -0.05 0.07 -0.04 2.12 0.01 1waeA1 VAL 75 HG13 -0.41 -0.00 -0.19 -0.04 0.97 0.32 1waeA1 VAL 75 HG23 -0.41 -0.00 -0.15 -0.04 0.95 0.35 1waeA1 GLN 76 H -0.06 0.63 0.24 -0.55 8.47 8.73 1waeA1 GLN 76 HA -0.09 0.32 1.03 -0.75 4.36 4.86 1waeA1 GLN 76 HB2 -0.14 -0.02 -0.18 -0.04 2.15 1.77 1waeA1 GLN 76 HB3 -0.13 -0.00 -0.01 -0.04 2.02 1.83 1waeA1 GLN 76 HG2 -0.03 -0.06 -0.19 -0.04 2.40 2.08 1waeA1 GLN 76 HG3 -0.03 0.07 -0.18 -0.04 2.39 2.21 1waeA1 GLN 76 HE21 0.05 0.00 -0.09 -0.04 6.97 6.90 1waeA1 GLN 76 HE22 0.00 -0.03 -0.11 -0.04 7.69 7.52 1waeA1 LEU 77 H 0.00 0.57 0.24 -0.55 8.37 8.64 1waeA1 LEU 77 HA 0.09 0.28 1.07 -0.75 4.35 5.04 1waeA1 LEU 77 HB2 0.05 -0.02 -0.12 -0.04 1.64 1.50 1waeA1 LEU 77 HB3 0.11 -0.03 0.02 -0.04 1.64 1.69 1waeA1 LEU 77 HG 0.09 -0.01 -0.77 -0.04 1.64 0.91 1waeA1 LEU 77 HD13 0.05 0.01 -0.24 -0.04 0.93 0.71 1waeA1 LEU 77 HD23 0.15 -0.02 -0.22 -0.04 0.89 0.76 1waeA1 THR 78 H 0.07 0.60 0.41 -0.55 8.28 8.82 1waeA1 THR 78 HA 0.05 0.31 1.09 -0.75 4.39 5.09 1waeA1 THR 78 HB 0.05 -0.03 0.31 -0.04 4.32 4.60 1waeA1 THR 78 HG23 0.04 -0.00 -0.08 -0.04 1.22 1.13 1waeA1 LEU 79 H 0.07 0.51 0.26 -0.55 8.37 8.66 1waeA1 LEU 79 HA 0.09 0.19 0.99 -0.75 4.35 4.86 1waeA1 LEU 79 HB2 0.11 -0.02 -0.11 -0.04 1.64 1.58 1waeA1 LEU 79 HB3 0.09 -0.00 0.08 -0.04 1.64 1.77 1waeA1 LEU 79 HG 0.10 0.02 -0.40 -0.04 1.64 1.32 1waeA1 LEU 79 HD13 0.21 0.01 -0.11 -0.04 0.93 1.01 1waeA1 LEU 79 HD23 0.15 0.02 -0.25 -0.04 0.89 0.77 1waeA1 VAL 80 H 0.06 0.57 0.37 -0.55 8.24 8.70 1waeA1 VAL 80 HA 0.04 0.20 1.06 -0.75 4.13 4.68 1waeA1 VAL 80 HB 0.04 -0.01 0.17 -0.04 2.12 2.27 1waeA1 VAL 80 HG13 0.02 -0.00 -0.19 -0.04 0.97 0.77 1waeA1 VAL 80 HG23 0.04 -0.00 -0.17 -0.04 0.95 0.77 1waeA1 ASN 81 H 0.04 0.71 0.28 -0.55 8.53 9.01 1waeA1 ASN 81 HA 0.01 0.17 1.02 -0.75 4.76 5.20 1waeA1 ASN 81 HB2 0.07 -0.05 -0.13 -0.04 2.88 2.73 1waeA1 ASN 81 HB3 0.06 0.11 0.04 -0.04 2.79 2.96 1waeA1 ASN 81 HD21 0.19 0.35 -0.01 -0.04 7.03 7.51 1waeA1 ASN 81 HD22 0.13 0.31 -0.17 -0.04 7.74 7.97 1waeA1 PRO 82 HA 0.02 0.05 0.33 -0.51 4.44 4.33 1waeA1 PRO 82 HB2 0.00 -0.08 0.01 -0.04 2.28 2.18 1waeA1 PRO 82 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 1waeA1 PRO 82 HG2 -0.00 0.13 0.07 -0.04 2.03 2.18 1waeA1 PRO 82 HG3 0.01 0.02 0.02 -0.04 2.03 2.04 1waeA1 PRO 82 HD2 -0.01 0.22 0.23 -0.04 3.68 4.08 1waeA1 PRO 82 HD3 0.00 0.26 0.04 -0.04 3.65 3.91 1waeA1 ALA 83 H 0.01 0.15 0.19 -0.55 8.40 8.21 1waeA1 ALA 83 HA 0.02 0.13 0.21 -0.75 4.34 3.94 1waeA1 ALA 83 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 1waeA1 THR 84 H 0.01 -0.03 -0.39 -0.55 8.28 7.31 1waeA1 THR 84 HA 0.01 0.11 0.53 -0.75 4.39 4.29 1waeA1 THR 84 HB 0.00 0.02 0.10 -0.04 4.32 4.40 1waeA1 THR 84 HG23 0.01 -0.02 0.01 -0.04 1.22 1.18 1waeA1 ASN 85 H 0.02 0.45 -0.23 -0.55 8.53 8.22 1waeA1 ASN 85 HA 0.01 0.04 0.76 -0.75 4.76 4.82 1waeA1 ASN 85 HB2 0.05 0.19 0.01 -0.04 2.88 3.09 1waeA1 ASN 85 HB3 0.09 -0.12 0.07 -0.04 2.79 2.78 1waeA1 ASN 85 HD21 -0.06 0.40 -0.12 -0.04 7.03 7.21 1waeA1 ASN 85 HD22 0.00 -0.01 -0.02 -0.04 7.74 7.67 1waeA1 ALA 86 H 0.03 -0.01 0.18 -0.55 8.40 8.05 1waeA1 ALA 86 HA 0.02 0.28 0.86 -0.75 4.34 4.75 1waeA1 ALA 86 HB3 0.03 -0.02 0.05 -0.04 1.41 1.42 1waeA1 MET 87 H 0.03 -0.03 0.11 -0.55 8.47 8.03 1waeA1 MET 87 HA -0.04 0.21 0.90 -0.75 4.52 4.84 1waeA1 MET 87 HB2 -0.29 -0.03 -0.01 -0.04 2.15 1.78 1waeA1 MET 87 HB3 -0.12 0.15 0.08 -0.04 2.03 2.09 1waeA1 MET 87 HG2 -0.00 -0.19 -0.11 -0.04 2.63 2.28 1waeA1 MET 87 HG3 -0.13 0.02 -0.05 -0.04 2.56 2.35 1waeA1 MET 87 HE3 0.19 -0.03 -0.09 -0.04 2.10 2.13 1waeA1 PRO 88 HA -0.04 0.30 0.75 -0.51 4.44 4.94 1waeA1 PRO 88 HB2 -0.06 0.01 -0.13 -0.04 2.28 2.06 1waeA1 PRO 88 HB3 -0.03 -0.01 -0.01 -0.04 2.02 1.93 1waeA1 PRO 88 HG2 -0.09 -0.01 -0.03 -0.04 2.03 1.85 1waeA1 PRO 88 HG3 -0.04 0.02 0.02 -0.04 2.03 1.98 1waeA1 PRO 88 HD2 -0.06 0.04 0.22 -0.04 3.68 3.84 1waeA1 PRO 88 HD3 -0.04 0.17 0.17 -0.04 3.65 3.91 1waeA1 HIS 89 H 0.06 0.56 0.25 -0.55 8.41 8.73 1waeA1 HIS 89 HA -0.04 0.08 0.53 -0.75 4.63 4.45 1waeA1 HIS 89 HB2 -0.02 0.04 -0.08 -0.04 3.26 3.17 1waeA1 HIS 89 HB3 -0.03 -0.06 0.10 -0.04 3.20 3.16 1waeA1 HIS 89 HD2 -0.02 0.09 -0.24 -0.04 6.97 6.76 1waeA1 HIS 89 HE1 -0.30 -0.05 -0.11 -0.04 7.75 7.25 1waeA1 ASN 90 H 0.14 0.25 0.14 -0.55 8.53 8.50 1waeA1 ASN 90 HA 0.10 0.35 0.33 -0.75 4.76 4.80 1waeA1 ASN 90 HB2 0.06 -0.01 -0.01 -0.04 2.88 2.88 1waeA1 ASN 90 HB3 0.04 0.09 -0.24 -0.04 2.79 2.64 1waeA1 ASN 90 HD21 -0.00 0.32 -0.53 -0.04 7.03 6.78 1waeA1 ASN 90 HD22 0.01 0.04 -0.24 -0.04 7.74 7.51 1waeA1 VAL 91 H 0.09 0.27 0.02 -0.55 8.24 8.08 1waeA1 VAL 91 HA 0.14 0.28 0.67 -0.75 4.13 4.46 1waeA1 VAL 91 HB 0.14 0.03 -0.29 -0.04 2.12 1.96 1waeA1 VAL 91 HG13 0.17 -0.00 -0.22 -0.04 0.97 0.88 1waeA1 VAL 91 HG23 -0.41 0.00 -0.23 -0.04 0.95 0.28 1waeA1 ASP 92 H -0.02 0.66 0.19 -0.55 8.40 8.68 1waeA1 ASP 92 HA 0.04 0.13 0.59 -0.75 4.63 4.64 1waeA1 ASP 92 HB2 0.05 0.01 -0.04 -0.04 2.71 2.70 1waeA1 ASP 92 HB3 0.06 -0.03 0.02 -0.04 2.70 2.71 1waeA1 PHE 93 H 0.10 0.72 0.20 -0.55 8.34 8.81 1waeA1 PHE 93 HA -0.03 0.12 0.90 -0.75 4.62 4.86 1waeA1 PHE 93 HB2 -0.56 0.14 0.14 -0.04 3.15 2.83 1waeA1 PHE 93 HB3 -0.47 -0.12 -0.05 -0.04 3.06 2.38 1waeA1 PHE 93 HD2 -0.05 0.05 -0.13 -0.04 7.28 7.11 1waeA1 PHE 93 HE2 -0.16 0.02 -0.18 -0.04 7.38 7.02 1waeA1 PHE 93 HZ -0.38 0.02 -0.18 -0.04 7.32 6.73 1waeA1 HIS 94 H 0.10 0.70 0.29 -0.55 8.41 8.96 1waeA1 HIS 94 HA 0.00 0.05 0.45 -0.75 4.63 4.37 1waeA1 HIS 94 HB2 0.18 0.02 0.15 -0.04 3.26 3.57 1waeA1 HIS 94 HB3 0.16 0.01 0.13 -0.04 3.20 3.45 1waeA1 HIS 94 HD2 0.00 -0.10 -0.29 -0.04 6.97 6.53 1waeA1 HIS 94 HE1 -0.00 0.06 0.04 -0.04 7.75 7.81 1waeA1 GLY 95 H 0.01 0.02 -0.35 -0.55 8.43 7.56 1waeA1 GLY 95 HA2 -1.31 0.15 0.48 -0.51 4.01 2.83 1waeA1 GLY 95 HA3 -0.68 -0.01 0.19 -0.51 4.01 3.01 1waeA1 ALA 96 H -0.29 0.37 -0.47 -0.55 8.40 7.47 1waeA1 ALA 96 HA -0.30 0.20 0.75 -0.75 4.34 4.24 1waeA1 ALA 96 HB3 -1.06 0.01 -0.06 -0.04 1.41 0.26 1waeA1 THR 97 H -0.09 0.17 0.13 -0.55 8.28 7.95 1waeA1 THR 97 HA -0.06 0.16 0.99 -0.75 4.39 4.72 1waeA1 THR 97 HB -0.02 -0.01 0.20 -0.04 4.32 4.45 1waeA1 THR 97 HG23 -0.01 -0.01 -0.10 -0.04 1.22 1.06 1waeA1 GLY 98 H -0.03 0.12 0.09 -0.55 8.43 8.06 1waeA1 GLY 98 HA2 -0.01 -0.02 0.39 -0.51 4.01 3.86 1waeA1 GLY 98 HA3 -0.00 0.30 0.88 -0.51 4.01 4.68 1waeA1 ALA 99 H 0.00 0.19 0.14 -0.55 8.40 8.19 1waeA1 ALA 99 HA 0.01 0.10 0.34 -0.75 4.34 4.03 1waeA1 ALA 99 HB3 0.02 0.06 -0.09 -0.04 1.41 1.36 1waeA1 LEU 100 H -0.00 0.09 -0.16 -0.55 8.37 7.75 1waeA1 LEU 100 HA -0.00 0.09 0.27 -0.75 4.35 3.95 1waeA1 LEU 100 HB2 0.02 0.03 0.03 -0.04 1.64 1.67 1waeA1 LEU 100 HB3 0.02 0.07 0.17 -0.04 1.64 1.85 1waeA1 LEU 100 HG 0.01 -0.10 -0.21 -0.04 1.64 1.30 1waeA1 LEU 100 HD13 0.01 0.02 -0.05 -0.04 0.93 0.87 1waeA1 LEU 100 HD23 0.00 0.02 0.01 -0.04 0.89 0.88 1waeA1 GLY 101 H -0.02 0.14 -0.27 -0.55 8.43 7.74 1waeA1 GLY 101 HA2 -0.06 0.14 0.21 -0.51 4.01 3.79 1waeA1 GLY 101 HA3 0.02 0.01 0.36 -0.51 4.01 3.89 1waeA1 GLY 102 H 0.02 0.30 -0.52 -0.55 8.43 7.69 1waeA1 GLY 102 HA2 0.05 -0.04 0.24 -0.51 4.01 3.75 1waeA1 GLY 102 HA3 0.09 0.20 0.81 -0.51 4.01 4.59 1waeA1 ALA 103 H 0.04 0.34 -0.05 -0.55 8.40 8.18 1waeA1 ALA 103 HA 0.06 -0.05 0.33 -0.75 4.34 3.92 1waeA1 ALA 103 HB3 0.03 0.00 -0.01 -0.04 1.41 1.39 1waeA1 LYS 104 H 0.03 0.34 -0.11 -0.55 8.42 8.12 1waeA1 LYS 104 HA 0.02 0.07 0.40 -0.75 4.32 4.06 1waeA1 LYS 104 HB2 0.02 0.02 0.07 -0.04 1.87 1.94 1waeA1 LYS 104 HB3 0.02 0.03 0.05 -0.04 1.79 1.85 1waeA1 LYS 104 HG2 0.01 -0.00 -0.04 -0.04 1.46 1.39 1waeA1 LYS 104 HG3 0.01 -0.07 -0.06 -0.04 1.46 1.30 1waeA1 LYS 104 HD2 0.01 0.04 0.06 -0.04 1.69 1.75 1waeA1 LYS 104 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.64 1waeA1 LYS 104 HE2 0.01 -0.03 0.01 -0.04 2.99 2.93 1waeA1 LYS 104 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1waeA1 LEU 105 H 0.04 0.41 -0.58 -0.55 8.37 7.70 1waeA1 LEU 105 HA 0.03 0.19 0.84 -0.75 4.35 4.66 1waeA1 LEU 105 HB2 0.05 0.08 0.00 -0.04 1.64 1.73 1waeA1 LEU 105 HB3 0.04 0.02 0.14 -0.04 1.64 1.80 1waeA1 LEU 105 HG 0.03 -0.16 -0.22 -0.04 1.64 1.25 1waeA1 LEU 105 HD13 0.04 0.00 -0.03 -0.04 0.93 0.90 1waeA1 LEU 105 HD23 0.03 0.03 -0.08 -0.04 0.89 0.83 1waeA1 THR 106 H 0.05 0.31 -0.14 -0.55 8.28 7.94 1waeA1 THR 106 HA 0.06 0.21 0.82 -0.75 4.39 4.73 1waeA1 THR 106 HB 0.09 -0.05 0.11 -0.04 4.32 4.43 1waeA1 THR 106 HG23 0.10 -0.00 -0.25 -0.04 1.22 1.03 1waeA1 ASN 107 H 0.04 0.10 -0.11 -0.55 8.53 8.01 1waeA1 ASN 107 HA 0.04 0.18 0.55 -0.75 4.76 4.77 1waeA1 ASN 107 HB2 0.02 -0.01 0.12 -0.04 2.88 2.97 1waeA1 ASN 107 HB3 0.01 -0.02 -0.04 -0.04 2.79 2.69 1waeA1 ASN 107 HD21 0.01 -0.08 -0.02 -0.04 7.03 6.90 1waeA1 ASN 107 HD22 0.02 0.06 0.03 -0.04 7.74 7.80 1waeA1 VAL 108 H 0.05 0.73 0.37 -0.55 8.24 8.85 1waeA1 VAL 108 HA 0.03 0.14 1.00 -0.75 4.13 4.55 1waeA1 VAL 108 HB 0.05 0.08 -0.20 -0.04 2.12 2.01 1waeA1 VAL 108 HG13 0.05 0.01 -0.41 -0.04 0.97 0.57 1waeA1 VAL 108 HG23 0.09 0.03 -0.08 -0.04 0.95 0.95 1waeA1 ASN 109 H 0.02 0.11 0.08 -0.55 8.53 8.20 1waeA1 ASN 109 HA 0.01 0.07 0.56 -0.75 4.76 4.64 1waeA1 ASN 109 HB2 0.01 -0.03 0.01 -0.04 2.88 2.84 1waeA1 ASN 109 HB3 0.01 0.12 0.04 -0.04 2.79 2.91 1waeA1 ASN 109 HD21 0.00 -0.03 -0.03 -0.04 7.03 6.93 1waeA1 ASN 109 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71 1waeA1 PRO 110 HA 0.04 0.17 0.35 -0.51 4.44 4.49 1waeA1 PRO 110 HB2 0.02 -0.04 0.03 -0.04 2.28 2.25 1waeA1 PRO 110 HB3 0.03 0.17 -0.05 -0.04 2.02 2.13 1waeA1 PRO 110 HG2 0.02 0.06 -0.21 -0.04 2.03 1.85 1waeA1 PRO 110 HG3 0.03 0.09 -0.42 -0.04 2.03 1.69 1waeA1 PRO 110 HD2 0.01 0.04 0.05 -0.04 3.68 3.74 1waeA1 PRO 110 HD3 0.01 0.06 -0.17 -0.04 3.65 3.51 1waeA1 GLY 111 H 0.03 0.87 0.30 -0.55 8.43 9.08 1waeA1 GLY 111 HA2 0.02 -0.19 0.35 -0.51 4.01 3.68 1waeA1 GLY 111 HA3 0.02 0.11 0.72 -0.51 4.01 4.35 1waeA1 GLU 112 H 0.03 0.48 0.10 -0.55 8.60 8.67 1waeA1 GLU 112 HA 0.02 0.17 0.98 -0.75 4.29 4.71 1waeA1 GLU 112 HB2 0.03 -0.01 0.03 -0.04 2.09 2.11 1waeA1 GLU 112 HB3 0.03 -0.01 0.16 -0.04 1.99 2.13 1waeA1 GLU 112 HG2 0.02 0.04 -0.24 -0.04 2.34 2.12 1waeA1 GLU 112 HG3 0.02 0.10 -0.40 -0.04 2.34 2.01 1waeA1 GLN 113 H 0.03 0.30 0.26 -0.55 8.47 8.51 1waeA1 GLN 113 HA 0.04 0.26 0.73 -0.75 4.36 4.64 1waeA1 GLN 113 HB2 0.04 0.06 0.08 -0.04 2.15 2.28 1waeA1 GLN 113 HB3 0.03 -0.04 -0.14 -0.04 2.02 1.84 1waeA1 GLN 113 HG2 0.02 -0.04 -0.07 -0.04 2.40 2.27 1waeA1 GLN 113 HG3 0.03 0.02 -0.22 -0.04 2.39 2.18 1waeA1 GLN 113 HE21 0.02 -0.02 -0.08 -0.04 6.97 6.85 1waeA1 GLN 113 HE22 0.02 0.01 -0.12 -0.04 7.69 7.57 1waeA1 ALA 114 H 0.05 0.43 0.35 -0.55 8.40 8.68 1waeA1 ALA 114 HA 0.04 0.10 0.63 -0.75 4.34 4.35 1waeA1 ALA 114 HB3 0.05 0.04 -0.01 -0.04 1.41 1.45 1waeA1 THR 115 H 0.04 0.28 0.20 -0.55 8.28 8.25 1waeA1 THR 115 HA 0.05 0.36 1.14 -0.75 4.39 5.19 1waeA1 THR 115 HB 0.03 -0.04 0.07 -0.04 4.32 4.34 1waeA1 THR 115 HG23 0.02 0.00 -0.26 -0.04 1.22 0.94 1waeA1 LEU 116 H 0.06 0.63 0.31 -0.55 8.37 8.83 1waeA1 LEU 116 HA 0.06 0.16 0.96 -0.75 4.35 4.78 1waeA1 LEU 116 HB2 0.10 0.05 -0.10 -0.04 1.64 1.65 1waeA1 LEU 116 HB3 0.13 -0.03 0.04 -0.04 1.64 1.75 1waeA1 LEU 116 HG 0.19 0.03 -0.42 -0.04 1.64 1.39 1waeA1 LEU 116 HD13 0.09 -0.01 -0.01 -0.04 0.93 0.96 1waeA1 LEU 116 HD23 0.20 -0.00 -0.12 -0.04 0.89 0.93 1waeA1 ARG 117 H 0.06 0.23 0.21 -0.55 8.46 8.41 1waeA1 ARG 117 HA -0.07 0.43 1.13 -0.75 4.34 5.07 1waeA1 ARG 117 HB2 -0.03 -0.02 -0.07 -0.04 1.90 1.75 1waeA1 ARG 117 HB3 0.01 -0.06 0.06 -0.04 1.80 1.77 1waeA1 ARG 117 HG2 0.05 -0.04 -0.19 -0.04 1.67 1.44 1waeA1 ARG 117 HG3 -0.07 0.09 -0.11 -0.04 1.67 1.54 1waeA1 ARG 117 HD2 -0.19 0.05 -0.13 -0.04 3.22 2.91 1waeA1 ARG 117 HD3 -0.09 -0.00 -0.11 -0.04 3.22 2.98 1waeA1 PHE 118 H -0.33 0.64 0.32 -0.55 8.34 8.41 1waeA1 PHE 118 HA 0.01 0.10 0.55 -0.75 4.62 4.53 1waeA1 PHE 118 HB2 -0.08 -0.05 0.09 -0.04 3.15 3.08 1waeA1 PHE 118 HB3 -0.06 0.06 -0.13 -0.04 3.06 2.89 1waeA1 PHE 118 HD2 -0.21 0.09 -0.43 -0.04 7.28 6.70 1waeA1 PHE 118 HE2 -0.94 0.03 -0.26 -0.04 7.38 6.18 1waeA1 PHE 118 HZ -0.79 -0.00 -0.18 -0.04 7.32 6.30 1waeA1 LYS 119 H 0.11 0.13 0.17 -0.55 8.42 8.28 1waeA1 LYS 119 HA -0.49 0.18 0.88 -0.75 4.32 4.13 1waeA1 LYS 119 HB2 -0.22 -0.01 0.08 -0.04 1.87 1.68 1waeA1 LYS 119 HB3 -0.11 -0.06 0.17 -0.04 1.79 1.75 1waeA1 LYS 119 HG2 -0.30 -0.08 -0.31 -0.04 1.46 0.72 1waeA1 LYS 119 HG3 -1.01 0.22 -0.10 -0.04 1.46 0.53 1waeA1 LYS 119 HD2 -0.19 -0.02 -0.03 -0.04 1.69 1.41 1waeA1 LYS 119 HD3 -0.12 -0.06 -0.02 -0.04 1.68 1.43 1waeA1 LYS 119 HE2 -0.16 -0.06 -0.05 -0.04 2.99 2.67 1waeA1 LYS 119 HE3 -0.32 0.21 -0.04 -0.04 2.99 2.80 1waeA1 ALA 120 H -0.30 0.62 0.20 -0.55 8.40 8.38 1waeA1 ALA 120 HA -0.00 0.18 0.61 -0.75 4.34 4.37 1waeA1 ALA 120 HB3 -0.10 0.02 0.01 -0.04 1.41 1.30 1waeA1 ASP 121 H -0.07 0.38 0.01 -0.55 8.40 8.17 1waeA1 ASP 121 HA -0.07 0.06 0.55 -0.75 4.63 4.42 1waeA1 ASP 121 HB2 -0.04 -0.01 0.14 -0.04 2.71 2.77 1waeA1 ASP 121 HB3 -0.09 -0.01 -0.02 -0.04 2.70 2.54 1waeA1 ARG 122 H -0.05 0.21 -0.32 -0.55 8.46 7.75 1waeA1 ARG 122 HA 0.06 0.11 0.85 -0.75 4.34 4.60 1waeA1 ARG 122 HB2 0.03 0.04 0.00 -0.04 1.90 1.93 1waeA1 ARG 122 HB3 0.17 0.04 -0.02 -0.04 1.80 1.96 1waeA1 ARG 122 HG2 0.04 0.05 -0.12 -0.04 1.67 1.59 1waeA1 ARG 122 HG3 -0.01 -0.14 -0.43 -0.04 1.67 1.05 1waeA1 ARG 122 HD2 0.00 0.07 -0.08 -0.04 3.22 3.16 1waeA1 ARG 122 HD3 0.08 0.00 -0.06 -0.04 3.22 3.20 1waeA1 SER 123 H 0.09 0.07 0.08 -0.55 8.46 8.16 1waeA1 SER 123 HA 0.16 0.23 0.53 -0.75 4.49 4.65 1waeA1 SER 123 HB2 0.19 0.11 0.06 -0.04 3.95 4.27 1waeA1 SER 123 HB3 0.09 -0.03 -0.03 -0.04 3.93 3.92 1waeA1 GLY 124 H 0.06 0.64 0.36 -0.55 8.43 8.95 1waeA1 GLY 124 HA2 -1.58 -0.14 0.37 -0.51 4.01 2.14 1waeA1 GLY 124 HA3 -0.73 0.28 0.96 -0.51 4.01 4.01 1waeA1 THR 125 H -0.74 0.51 0.32 -0.55 8.28 7.82 1waeA1 THR 125 HA -0.09 0.15 0.91 -0.75 4.39 4.61 1waeA1 THR 125 HB -0.10 -0.05 -0.17 -0.04 4.32 3.96 1waeA1 THR 125 HG23 -0.08 -0.02 -0.15 -0.04 1.22 0.93 1waeA1 PHE 126 H 0.15 0.65 0.27 -0.55 8.34 8.85 1waeA1 PHE 126 HA -0.02 0.18 0.89 -0.75 4.62 4.92 1waeA1 PHE 126 HB2 0.06 -0.04 0.03 -0.04 3.15 3.15 1waeA1 PHE 126 HB3 0.07 -0.06 -0.11 -0.04 3.06 2.92 1waeA1 PHE 126 HD2 0.01 0.06 -0.27 -0.04 7.28 7.04 1waeA1 PHE 126 HE2 -0.04 0.02 -0.24 -0.04 7.38 7.08 1waeA1 PHE 126 HZ -0.04 -0.03 -0.30 -0.04 7.32 6.91 1waeA1 VAL 127 H 0.02 0.15 0.13 -0.55 8.24 7.99 1waeA1 VAL 127 HA -0.18 0.27 0.76 -0.75 4.13 4.22 1waeA1 VAL 127 HB -0.34 0.05 -0.01 -0.04 2.12 1.78 1waeA1 VAL 127 HG13 -0.43 0.00 -0.18 -0.04 0.97 0.33 1waeA1 VAL 127 HG23 -0.15 -0.02 -0.31 -0.04 0.95 0.42 1waeA1 TYR 128 H -0.47 0.58 0.28 -0.55 8.29 8.14 1waeA1 TYR 128 HA -0.40 0.22 0.63 -0.75 4.56 4.25 1waeA1 TYR 128 HB2 -0.99 0.04 -0.06 -0.04 3.06 2.01 1waeA1 TYR 128 HB3 -0.73 -0.07 0.03 -0.04 2.98 2.17 1waeA1 TYR 128 HD2 -0.53 0.01 -0.43 -0.04 7.15 6.15 1waeA1 TYR 128 HE2 -0.83 0.11 -0.24 -0.04 6.85 5.85 1waeA1 VAL 129 H -0.08 0.52 0.28 -0.55 8.24 8.41 1waeA1 VAL 129 HA 0.08 0.24 0.90 -0.75 4.13 4.60 1waeA1 VAL 129 HB 0.07 0.12 0.12 -0.04 2.12 2.39 1waeA1 VAL 129 HG13 -0.09 -0.02 -0.16 -0.04 0.97 0.66 1waeA1 VAL 129 HG23 0.06 -0.03 -0.26 -0.04 0.95 0.68 1waeA1 CYS 130 H 0.21 0.49 0.19 -0.55 8.50 8.85 1waeA1 CYS 130 HA 0.19 0.15 0.67 -0.75 4.58 4.84 1waeA1 CYS 130 HB2 0.03 0.08 0.07 -0.04 2.97 3.10 1waeA1 CYS 130 HB3 0.07 0.02 0.11 -0.04 2.97 3.14 1waeA1 ALA 131 H 0.05 0.09 -0.23 -0.55 8.40 7.77 1waeA1 ALA 131 HA 0.00 0.25 0.77 -0.75 4.34 4.61 1waeA1 ALA 131 HB3 0.04 0.00 -0.11 -0.04 1.41 1.30 1waeA1 PRO 132 HA -0.07 0.07 0.37 -0.51 4.44 4.30 1waeA1 PRO 132 HB2 -0.24 0.03 -0.17 -0.04 2.28 1.85 1waeA1 PRO 132 HB3 -0.19 0.07 -0.15 -0.04 2.02 1.72 1waeA1 PRO 132 HG2 -1.42 0.12 -0.06 -0.04 2.03 0.64 1waeA1 PRO 132 HG3 -0.34 -0.04 -0.12 -0.04 2.03 1.50 1waeA1 PRO 132 HD2 -0.30 0.13 -0.16 -0.04 3.68 3.30 1waeA1 PRO 132 HD3 -0.20 0.18 -0.44 -0.04 3.65 3.15 1waeA1 GLU 133 H -0.03 0.15 0.08 -0.55 8.60 8.25 1waeA1 GLU 133 HA -0.00 -0.02 0.34 -0.75 4.29 3.85 1waeA1 GLU 133 HB2 -0.00 0.03 0.10 -0.04 2.09 2.17 1waeA1 GLU 133 HB3 -0.01 0.02 0.11 -0.04 1.99 2.07 1waeA1 GLU 133 HG2 -0.00 0.02 -0.07 -0.04 2.34 2.24 1waeA1 GLU 133 HG3 0.00 -0.03 -0.06 -0.04 2.34 2.21 1waeA1 GLY 134 H 0.01 0.10 0.15 -0.55 8.43 8.15 1waeA1 GLY 134 HA2 0.03 -0.00 0.39 -0.51 4.01 3.91 1waeA1 GLY 134 HA3 0.01 0.15 0.56 -0.51 4.01 4.22 1waeA1 MET 135 H 0.02 0.63 -0.42 -0.55 8.47 8.15 1waeA1 MET 135 HA 0.22 0.18 0.86 -0.75 4.52 5.03 1waeA1 MET 135 HB2 0.24 -0.03 0.13 -0.04 2.15 2.45 1waeA1 MET 135 HB3 0.47 -0.02 0.08 -0.04 2.03 2.51 1waeA1 MET 135 HG2 0.05 0.01 -0.36 -0.04 2.63 2.28 1waeA1 MET 135 HG3 -0.05 0.03 -0.19 -0.04 2.56 2.31 1waeA1 MET 135 HE3 0.37 0.00 -0.03 -0.04 2.10 2.40 1waeA1 VAL 136 H 0.08 0.06 -0.10 -0.55 8.24 7.73 1waeA1 VAL 136 HA 0.04 0.10 0.29 -0.75 4.13 3.81 1waeA1 VAL 136 HB 0.05 -0.00 0.08 -0.04 2.12 2.22 1waeA1 VAL 136 HG13 0.06 0.02 -0.11 -0.04 0.97 0.89 1waeA1 VAL 136 HG23 0.02 -0.04 -0.23 -0.04 0.95 0.66 1waeA1 PRO 137 HA 0.11 0.08 0.35 -0.51 4.44 4.47 1waeA1 PRO 137 HB2 0.09 0.05 -0.05 -0.04 2.28 2.33 1waeA1 PRO 137 HB3 0.05 0.09 0.05 -0.04 2.02 2.16 1waeA1 PRO 137 HG2 0.06 0.07 0.01 -0.04 2.03 2.13 1waeA1 PRO 137 HG3 0.05 0.08 0.04 -0.04 2.03 2.15 1waeA1 PRO 137 HD2 0.13 0.06 -0.09 -0.04 3.68 3.74 1waeA1 PRO 137 HD3 0.08 0.07 0.11 -0.04 3.65 3.87 1waeA1 TRP 138 H 0.38 0.11 -0.31 -0.55 7.97 7.61 1waeA1 TRP 138 HA 0.07 0.06 0.36 -0.75 4.62 4.35 1waeA1 TRP 138 HB2 0.18 -0.03 0.04 -0.04 3.23 3.39 1waeA1 TRP 138 HB3 0.26 0.08 0.04 -0.04 3.23 3.57 1waeA1 TRP 138 HD1 0.04 -0.00 0.01 -0.04 7.22 7.22 1waeA1 TRP 138 HE1 0.01 0.03 -0.05 -0.04 10.20 10.15 1waeA1 TRP 138 HE3 0.21 0.03 -0.03 -0.04 7.59 7.75 1waeA1 TRP 138 HZ2 -0.00 0.10 -0.08 -0.04 7.44 7.41 1waeA1 TRP 138 HZ3 -0.06 0.00 -0.06 -0.04 7.13 6.97 1waeA1 TRP 138 HH2 -0.06 -0.10 -0.19 -0.04 7.19 6.81 1waeA1 HIS 139 H 0.36 0.44 -0.14 -0.55 8.41 8.53 1waeA1 HIS 139 HA -0.37 0.02 0.39 -0.75 4.63 3.92 1waeA1 HIS 139 HB2 0.01 0.19 0.16 -0.04 3.26 3.58 1waeA1 HIS 139 HB3 -0.06 -0.05 0.01 -0.04 3.20 3.06 1waeA1 HIS 139 HD2 0.13 -0.00 0.03 -0.04 6.97 7.09 1waeA1 HIS 139 HE1 -0.57 0.24 0.00 -0.04 7.75 7.37 1waeA1 VAL 140 H 0.14 0.43 -0.09 -0.55 8.24 8.17 1waeA1 VAL 140 HA 0.09 0.04 0.41 -0.75 4.13 3.93 1waeA1 VAL 140 HB 0.10 0.04 0.14 -0.04 2.12 2.35 1waeA1 VAL 140 HG13 0.07 0.00 -0.17 -0.04 0.97 0.83 1waeA1 VAL 140 HG23 0.09 0.05 0.05 -0.04 0.95 1.10 1waeA1 VAL 141 H 0.13 0.65 0.02 -0.55 8.24 8.49 1waeA1 VAL 141 HA 0.20 0.01 0.33 -0.75 4.13 3.91 1waeA1 VAL 141 HB 0.33 0.07 0.15 -0.04 2.12 2.64 1waeA1 VAL 141 HG13 0.17 -0.01 0.02 -0.04 0.97 1.11 1waeA1 VAL 141 HG23 0.22 0.02 -0.03 -0.04 0.95 1.13 1waeA1 SER 142 H -0.02 0.34 -0.47 -0.55 8.46 7.77 1waeA1 SER 142 HA -0.03 0.03 0.47 -0.75 4.49 4.21 1waeA1 SER 142 HB2 -0.39 0.07 0.15 -0.04 3.95 3.74 1waeA1 SER 142 HB3 -0.31 -0.11 0.18 -0.04 3.93 3.65 1waeA1 GLY 143 H 0.03 0.35 -0.33 -0.55 8.43 7.94 1waeA1 GLY 143 HA2 -0.21 -0.08 0.24 -0.51 4.01 3.46 1waeA1 GLY 143 HA3 -0.21 0.19 0.97 -0.51 4.01 4.45 1waeA1 MET 144 H -0.00 0.40 0.19 -0.55 8.47 8.51 1waeA1 MET 144 HA 0.03 0.08 0.48 -0.75 4.52 4.35 1waeA1 MET 144 HB2 0.00 0.03 0.04 -0.04 2.15 2.19 1waeA1 MET 144 HB3 -0.20 -0.11 0.04 -0.04 2.03 1.71 1waeA1 MET 144 HG2 -0.36 0.00 -0.57 -0.04 2.63 1.66 1waeA1 MET 144 HG3 -0.21 0.15 -0.11 -0.04 2.56 2.34 1waeA1 MET 144 HE3 -0.95 0.00 -0.22 -0.04 2.10 0.89 1waeA1 SER 145 H 0.22 0.57 0.31 -0.55 8.46 9.01 1waeA1 SER 145 HA -0.09 0.21 0.66 -0.75 4.49 4.53 1waeA1 SER 145 HB2 -0.18 0.02 0.19 -0.04 3.95 3.93 1waeA1 SER 145 HB3 0.00 0.02 -0.01 -0.04 3.93 3.91 1waeA1 GLY 146 H -0.85 0.55 0.34 -0.55 8.43 7.92 1waeA1 GLY 146 HA2 -0.29 0.11 0.41 -0.51 4.01 3.72 1waeA1 GLY 146 HA3 -0.81 0.12 0.28 -0.51 4.01 3.09 1waeA1 THR 147 H -0.10 0.34 0.02 -0.55 8.28 7.99 1waeA1 THR 147 HA -0.07 0.28 1.03 -0.75 4.39 4.87 1waeA1 THR 147 HB -0.02 -0.01 -0.06 -0.04 4.32 4.18 1waeA1 THR 147 HG23 -0.01 0.00 -0.31 -0.04 1.22 0.86 1waeA1 LEU 148 H 0.18 0.74 0.27 -0.55 8.37 9.01 1waeA1 LEU 148 HA 0.10 0.21 0.86 -0.75 4.35 4.77 1waeA1 LEU 148 HB2 0.33 -0.03 -0.00 -0.04 1.64 1.89 1waeA1 LEU 148 HB3 0.29 -0.03 0.10 -0.04 1.64 1.96 1waeA1 LEU 148 HG 0.13 0.04 -0.51 -0.04 1.64 1.27 1waeA1 LEU 148 HD13 -0.01 0.04 -0.18 -0.04 0.93 0.73 1waeA1 LEU 148 HD23 0.14 -0.03 -0.16 -0.04 0.89 0.80 1waeA1 MET 149 H 0.02 0.76 0.21 -0.55 8.47 8.91 1waeA1 MET 149 HA 0.07 0.23 1.08 -0.75 4.52 5.15 1waeA1 MET 149 HB2 -0.01 -0.06 -0.09 -0.04 2.15 1.95 1waeA1 MET 149 HB3 -0.06 0.02 0.04 -0.04 2.03 1.98 1waeA1 MET 149 HG2 0.03 -0.01 -0.31 -0.04 2.63 2.30 1waeA1 MET 149 HG3 0.17 0.04 -0.23 -0.04 2.56 2.50 1waeA1 MET 149 HE3 -0.11 0.01 -0.15 -0.04 2.10 1.80 1waeA1 VAL 150 H 0.15 0.85 0.25 -0.55 8.24 8.94 1waeA1 VAL 150 HA 0.02 0.19 0.78 -0.75 4.13 4.37 1waeA1 VAL 150 HB 0.20 -0.01 0.22 -0.04 2.12 2.48 1waeA1 VAL 150 HG13 0.04 -0.02 -0.41 -0.04 0.97 0.54 1waeA1 VAL 150 HG23 0.06 0.00 -0.19 -0.04 0.95 0.77 1waeA1 LEU 151 H -0.13 0.61 0.19 -0.55 8.37 8.48 1waeA1 LEU 151 HA 0.06 0.06 0.62 -0.75 4.35 4.34 1waeA1 LEU 151 HB2 -0.41 0.10 0.07 -0.04 1.64 1.36 1waeA1 LEU 151 HB3 -0.10 0.06 -0.01 -0.04 1.64 1.54 1waeA1 LEU 151 HG -0.04 -0.07 -0.20 -0.04 1.64 1.29 1waeA1 LEU 151 HD13 -0.01 0.02 -0.09 -0.04 0.93 0.81 1waeA1 LEU 151 HD23 -0.11 -0.03 -0.09 -0.04 0.89 0.62 1waeA1 PRO 152 HA 0.05 0.03 0.51 -0.51 4.44 4.53 1waeA1 PRO 152 HB2 -0.01 0.13 -0.11 -0.04 2.28 2.24 1waeA1 PRO 152 HB3 0.02 0.03 0.04 -0.04 2.02 2.07 1waeA1 PRO 152 HG2 -0.13 0.14 -0.15 -0.04 2.03 1.86 1waeA1 PRO 152 HG3 0.03 -0.02 -0.02 -0.04 2.03 1.97 1waeA1 PRO 152 HD2 -0.17 0.04 -0.01 -0.04 3.68 3.50 1waeA1 PRO 152 HD3 -0.09 0.11 0.18 -0.04 3.65 3.81 1waeA1 ARG 153 H 0.06 0.14 0.17 -0.55 8.46 8.28 1waeA1 ARG 153 HA 0.15 0.14 0.35 -0.75 4.34 4.22 1waeA1 ARG 153 HB2 0.03 -0.05 0.17 -0.04 1.90 2.00 1waeA1 ARG 153 HB3 0.00 0.04 0.01 -0.04 1.80 1.82 1waeA1 ARG 153 HG2 -0.05 0.06 0.05 -0.04 1.67 1.69 1waeA1 ARG 153 HG3 0.05 -0.00 0.03 -0.04 1.67 1.71 1waeA1 ARG 153 HD2 0.00 -0.08 0.02 -0.04 3.22 3.12 1waeA1 ARG 153 HD3 -0.02 0.14 0.00 -0.04 3.22 3.30 1waeA1 ASP 154 H 0.02 0.05 -0.27 -0.55 8.40 7.65 1waeA1 ASP 154 HA -0.01 0.10 0.71 -0.75 4.63 4.68 1waeA1 ASP 154 HB2 -0.00 -0.04 0.02 -0.04 2.71 2.64 1waeA1 ASP 154 HB3 -0.01 0.06 0.01 -0.04 2.70 2.73 1waeA1 GLY 155 H 0.02 0.53 -0.54 -0.55 8.43 7.90 1waeA1 GLY 155 HA2 -0.04 0.00 0.18 -0.51 4.01 3.64 1waeA1 GLY 155 HA3 -0.04 0.07 0.51 -0.51 4.01 4.04 1waeA1 LEU 156 H -0.11 0.07 0.14 -0.55 8.37 7.92 1waeA1 LEU 156 HA -0.22 0.08 0.42 -0.75 4.35 3.87 1waeA1 LEU 156 HB2 -0.06 0.03 -0.05 -0.04 1.64 1.52 1waeA1 LEU 156 HB3 -0.10 0.04 -0.02 -0.04 1.64 1.52 1waeA1 LEU 156 HG -0.30 -0.04 0.00 -0.04 1.64 1.26 1waeA1 LEU 156 HD13 -0.17 -0.01 -0.15 -0.04 0.93 0.56 1waeA1 LEU 156 HD23 -1.56 0.01 -0.07 -0.04 0.89 -0.76 1waeA1 LYS 157 H 0.06 0.24 0.17 -0.55 8.42 8.34 1waeA1 LYS 157 HA -0.07 0.22 0.80 -0.75 4.32 4.52 1waeA1 LYS 157 HB2 0.02 0.01 -0.04 -0.04 1.87 1.81 1waeA1 LYS 157 HB3 -0.04 -0.04 -0.10 -0.04 1.79 1.58 1waeA1 LYS 157 HG2 -0.03 0.04 -0.50 -0.04 1.46 0.94 1waeA1 LYS 157 HG3 -0.01 -0.05 -0.14 -0.04 1.46 1.22 1waeA1 LYS 157 HD2 -0.03 0.16 -0.22 -0.04 1.69 1.56 1waeA1 LYS 157 HD3 -0.04 0.03 -0.26 -0.04 1.68 1.37 1waeA1 LYS 157 HE2 -0.03 -0.06 -0.08 -0.04 2.99 2.79 1waeA1 LYS 157 HE3 -0.03 0.19 -0.26 -0.04 2.99 2.85 1waeA1 ASP 158 H -0.21 0.58 0.12 -0.55 8.40 8.35 1waeA1 ASP 158 HA -0.63 0.19 0.69 -0.75 4.63 4.13 1waeA1 ASP 158 HB2 -1.34 0.04 0.13 -0.04 2.71 1.50 1waeA1 ASP 158 HB3 -0.74 0.08 -0.02 -0.04 2.70 1.98 1waeA1 PRO 159 HA -0.04 0.15 0.41 -0.51 4.44 4.45 1waeA1 PRO 159 HB2 0.02 -0.02 0.02 -0.04 2.28 2.26 1waeA1 PRO 159 HB3 0.01 0.05 0.13 -0.04 2.02 2.18 1waeA1 PRO 159 HG2 0.18 0.01 0.10 -0.04 2.03 2.29 1waeA1 PRO 159 HG3 0.01 0.22 0.14 -0.04 2.03 2.36 1waeA1 PRO 159 HD2 -0.25 0.04 0.19 -0.04 3.68 3.62 1waeA1 PRO 159 HD3 -0.71 0.14 0.22 -0.04 3.65 3.26 1waeA1 GLN 160 H -0.08 0.01 -0.35 -0.55 8.47 7.51 1waeA1 GLN 160 HA -0.01 0.19 0.65 -0.75 4.36 4.43 1waeA1 GLN 160 HB2 -0.02 -0.07 0.02 -0.04 2.15 2.03 1waeA1 GLN 160 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 1waeA1 GLN 160 HG2 0.02 -0.00 0.00 -0.04 2.40 2.38 1waeA1 GLN 160 HG3 0.01 0.05 0.01 -0.04 2.39 2.41 1waeA1 GLN 160 HE21 0.10 0.03 0.00 -0.04 6.97 7.06 1waeA1 GLN 160 HE22 0.04 0.00 -0.00 -0.04 7.69 7.69 1waeA1 GLY 161 H -0.07 0.48 -0.34 -0.55 8.43 7.96 1waeA1 GLY 161 HA2 -0.03 0.09 0.22 -0.51 4.01 3.79 1waeA1 GLY 161 HA3 -0.02 0.12 0.50 -0.51 4.01 4.10 1waeA1 LYS 162 H -0.08 -0.11 -0.22 -0.55 8.42 7.45 1waeA1 LYS 162 HA -0.04 0.18 0.57 -0.75 4.32 4.28 1waeA1 LYS 162 HB2 -0.08 -0.14 0.02 -0.04 1.87 1.63 1waeA1 LYS 162 HB3 -0.04 0.13 0.01 -0.04 1.79 1.84 1waeA1 LYS 162 HG2 -0.02 0.06 -0.01 -0.04 1.46 1.44 1waeA1 LYS 162 HG3 -0.03 -0.02 -0.13 -0.04 1.46 1.25 1waeA1 LYS 162 HD2 -0.00 -0.00 -0.03 -0.04 1.69 1.62 1waeA1 LYS 162 HD3 -0.00 -0.06 -0.03 -0.04 1.68 1.56 1waeA1 LYS 162 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 1waeA1 LYS 162 HE3 0.00 0.04 -0.01 -0.04 2.99 2.98 1waeA1 PRO 163 HA -0.05 0.27 0.51 -0.51 4.44 4.65 1waeA1 PRO 163 HB2 -0.01 -0.04 -0.03 -0.04 2.28 2.15 1waeA1 PRO 163 HB3 -0.03 0.11 0.10 -0.04 2.02 2.16 1waeA1 PRO 163 HG2 -0.02 -0.01 0.08 -0.04 2.03 2.03 1waeA1 PRO 163 HG3 -0.03 0.08 0.10 -0.04 2.03 2.14 1waeA1 PRO 163 HD2 -0.02 0.04 0.18 -0.04 3.68 3.84 1waeA1 PRO 163 HD3 -0.03 0.12 0.26 -0.04 3.65 3.96 1waeA1 LEU 164 H -0.04 0.67 0.20 -0.55 8.37 8.66 1waeA1 LEU 164 HA 0.00 0.13 0.69 -0.75 4.35 4.43 1waeA1 LEU 164 HB2 -0.00 -0.04 -0.26 -0.04 1.64 1.30 1waeA1 LEU 164 HB3 -0.01 -0.04 -0.06 -0.04 1.64 1.48 1waeA1 LEU 164 HG -0.31 0.02 -0.46 -0.04 1.64 0.84 1waeA1 LEU 164 HD13 -0.63 -0.00 -0.26 -0.04 0.93 -0.01 1waeA1 LEU 164 HD23 -0.39 0.03 -0.08 -0.04 0.89 0.42 1waeA1 HIS 165 H -0.04 0.25 0.12 -0.55 8.41 8.20 1waeA1 HIS 165 HA -0.08 0.10 0.64 -0.75 4.63 4.53 1waeA1 HIS 165 HB2 -0.15 0.04 0.07 -0.04 3.26 3.19 1waeA1 HIS 165 HB3 -0.07 0.04 -0.27 -0.04 3.20 2.86 1waeA1 HIS 165 HD2 -0.07 0.11 -0.46 -0.04 6.97 6.50 1waeA1 HIS 165 HE1 -0.00 0.01 -0.05 -0.04 7.75 7.66 1waeA1 TYR 166 H -0.37 0.22 0.14 -0.55 8.29 7.73 1waeA1 TYR 166 HA -0.15 0.13 0.77 -0.75 4.56 4.56 1waeA1 TYR 166 HB2 -0.02 0.15 0.03 -0.04 3.06 3.18 1waeA1 TYR 166 HB3 -0.02 -0.02 -0.16 -0.04 2.98 2.74 1waeA1 TYR 166 HD2 -0.03 0.01 -0.32 -0.04 7.15 6.77 1waeA1 TYR 166 HE2 -0.02 0.02 -0.15 -0.04 6.85 6.66 1waeA1 ASP 167 H 0.09 0.62 0.35 -0.55 8.40 8.91 1waeA1 ASP 167 HA 0.06 0.12 0.74 -0.75 4.63 4.80 1waeA1 ASP 167 HB2 0.08 0.03 0.22 -0.04 2.71 3.00 1waeA1 ASP 167 HB3 0.06 0.01 0.15 -0.04 2.70 2.88 1waeA1 ARG 168 H 0.15 0.28 0.28 -0.55 8.46 8.61 1waeA1 ARG 168 HA -0.01 0.19 0.77 -0.75 4.34 4.54 1waeA1 ARG 168 HB2 0.01 -0.07 -0.12 -0.04 1.90 1.68 1waeA1 ARG 168 HB3 -0.12 -0.06 -0.04 -0.04 1.80 1.53 1waeA1 ARG 168 HG2 -0.48 0.05 0.03 -0.04 1.67 1.23 1waeA1 ARG 168 HG3 -0.13 0.04 0.16 -0.04 1.67 1.69 1waeA1 ARG 168 HD2 0.02 -0.10 -0.04 -0.04 3.22 3.06 1waeA1 ARG 168 HD3 0.01 0.11 0.03 -0.04 3.22 3.33 1waeA1 ALA 169 H -0.11 0.27 0.20 -0.55 8.40 8.21 1waeA1 ALA 169 HA -0.15 0.11 0.74 -0.75 4.34 4.28 1waeA1 ALA 169 HB3 -0.09 0.01 0.01 -0.04 1.41 1.30 1waeA1 TYR 170 H -0.01 0.61 0.37 -0.55 8.29 8.71 1waeA1 TYR 170 HA -0.00 0.43 0.99 -0.75 4.56 5.22 1waeA1 TYR 170 HB2 -0.05 -0.09 0.09 -0.04 3.06 2.97 1waeA1 TYR 170 HB3 -0.04 0.04 0.05 -0.04 2.98 3.00 1waeA1 TYR 170 HD2 0.01 0.06 -0.06 -0.04 7.15 7.12 1waeA1 TYR 170 HE2 0.04 0.04 -0.01 -0.04 6.85 6.88 1waeA1 THR 171 H 0.12 0.61 0.29 -0.55 8.28 8.76 1waeA1 THR 171 HA -0.00 0.14 1.00 -0.75 4.39 4.78 1waeA1 THR 171 HB 0.00 -0.04 -0.19 -0.04 4.32 4.05 1waeA1 THR 171 HG23 0.03 0.03 -0.05 -0.04 1.22 1.19 1waeA1 ILE 172 H -0.10 0.71 0.29 -0.55 8.25 8.60 1waeA1 ILE 172 HA -0.12 0.18 0.96 -0.75 4.18 4.44 1waeA1 ILE 172 HB -0.38 0.00 0.12 -0.04 1.89 1.59 1waeA1 ILE 172 HG12 -0.16 -0.03 -0.13 -0.04 1.49 1.13 1waeA1 ILE 172 HG13 -0.12 0.14 -0.30 -0.04 1.21 0.90 1waeA1 ILE 172 HG23 -0.79 -0.01 -0.20 -0.04 0.93 -0.11 1waeA1 ILE 172 HD13 -0.12 -0.01 -0.23 -0.04 0.88 0.48 1waeA1 GLY 173 H -0.04 0.24 0.21 -0.55 8.43 8.30 1waeA1 GLY 173 HA2 -0.25 0.16 0.95 -0.51 4.01 4.35 1waeA1 GLY 173 HA3 -0.00 0.06 0.34 -0.51 4.01 3.90 1waeA1 GLU 174 H -0.35 0.59 0.28 -0.55 8.60 8.58 1waeA1 GLU 174 HA 0.19 0.24 0.84 -0.75 4.29 4.80 1waeA1 GLU 174 HB2 0.16 -0.03 -0.15 -0.04 2.09 2.03 1waeA1 GLU 174 HB3 0.04 0.03 0.06 -0.04 1.99 2.07 1waeA1 GLU 174 HG2 0.08 -0.01 -0.36 -0.04 2.34 2.01 1waeA1 GLU 174 HG3 0.28 0.02 -0.27 -0.04 2.34 2.32 1waeA1 PHE 175 H 0.23 0.66 0.19 -0.55 8.34 8.87 1waeA1 PHE 175 HA 0.03 0.07 0.88 -0.75 4.62 4.84 1waeA1 PHE 175 HB2 0.00 -0.01 0.05 -0.04 3.15 3.15 1waeA1 PHE 175 HB3 0.00 0.13 -0.11 -0.04 3.06 3.04 1waeA1 PHE 175 HD2 0.01 0.09 -0.16 -0.04 7.28 7.19 1waeA1 PHE 175 HE2 -0.03 0.00 -0.16 -0.04 7.38 7.15 1waeA1 PHE 175 HZ -0.05 0.04 0.04 -0.04 7.32 7.32 1waeA1 ASP 176 H 0.06 0.11 0.09 -0.55 8.40 8.11 1waeA1 ASP 176 HA -0.04 0.17 0.91 -0.75 4.63 4.91 1waeA1 ASP 176 HB2 -0.13 0.07 -0.02 -0.04 2.71 2.59 1waeA1 ASP 176 HB3 0.00 -0.01 0.05 -0.04 2.70 2.70 1waeA1 LEU 177 H -0.13 0.69 0.33 -0.55 8.37 8.71 1waeA1 LEU 177 HA 0.03 0.24 0.83 -0.75 4.35 4.69 1waeA1 LEU 177 HB2 -0.01 -0.08 0.04 -0.04 1.64 1.55 1waeA1 LEU 177 HB3 -0.01 -0.04 -0.03 -0.04 1.64 1.52 1waeA1 LEU 177 HG 0.03 0.06 -0.26 -0.04 1.64 1.43 1waeA1 LEU 177 HD13 -0.11 -0.00 -0.13 -0.04 0.93 0.65 1waeA1 LEU 177 HD23 0.05 0.03 -0.18 -0.04 0.89 0.74 1waeA1 TYR 178 H 0.20 0.23 0.02 -0.55 8.29 8.19 1waeA1 TYR 178 HA 0.09 0.10 0.88 -0.75 4.56 4.87 1waeA1 TYR 178 HB2 0.08 0.00 0.13 -0.04 3.06 3.23 1waeA1 TYR 178 HB3 0.06 -0.00 -0.05 -0.04 2.98 2.95 1waeA1 TYR 178 HD2 0.07 0.09 -0.25 -0.04 7.15 7.01 1waeA1 TYR 178 HE2 0.05 0.02 -0.35 -0.04 6.85 6.52 1waeA1 ILE 179 H 0.11 0.10 -0.03 -0.55 8.25 7.89 1waeA1 ILE 179 HA 0.15 0.15 0.65 -0.75 4.18 4.39 1waeA1 ILE 179 HB -0.10 -0.03 0.11 -0.04 1.89 1.82 1waeA1 ILE 179 HG12 -0.00 -0.11 -0.08 -0.04 1.49 1.26 1waeA1 ILE 179 HG13 -0.25 0.02 -0.08 -0.04 1.21 0.86 1waeA1 ILE 179 HG23 0.08 0.04 -0.01 -0.04 0.93 1.00 1waeA1 ILE 179 HD13 0.01 0.03 -0.09 -0.04 0.88 0.79 1waeA1 PRO 180 HA 0.17 0.09 0.43 -0.51 4.44 4.62 1waeA1 PRO 180 HB2 0.24 -0.04 -0.05 -0.04 2.28 2.39 1waeA1 PRO 180 HB3 0.14 0.06 0.06 -0.04 2.02 2.24 1waeA1 PRO 180 HG2 0.23 -0.02 0.02 -0.04 2.03 2.21 1waeA1 PRO 180 HG3 0.11 0.10 -0.25 -0.04 2.03 1.95 1waeA1 PRO 180 HD2 0.31 0.07 0.24 -0.04 3.68 4.26 1waeA1 PRO 180 HD3 0.17 0.31 0.40 -0.04 3.65 4.50 1waeA1 LYS 181 H 0.09 0.19 0.19 -0.55 8.42 8.33 1waeA1 LYS 181 HA 0.03 0.17 0.88 -0.75 4.32 4.65 1waeA1 LYS 181 HB2 -0.02 -0.04 0.00 -0.04 1.87 1.78 1waeA1 LYS 181 HB3 -0.09 0.01 -0.14 -0.04 1.79 1.53 1waeA1 LYS 181 HG2 -0.47 -0.02 -0.39 -0.04 1.46 0.54 1waeA1 LYS 181 HG3 -0.02 0.03 -0.25 -0.04 1.46 1.18 1waeA1 LYS 181 HD2 -0.09 -0.04 -0.06 -0.04 1.69 1.46 1waeA1 LYS 181 HD3 -0.21 0.04 -0.10 -0.04 1.68 1.38 1waeA1 LYS 181 HE2 -0.63 0.05 -0.03 -0.04 2.99 2.33 1waeA1 LYS 181 HE3 -0.36 0.01 -0.06 -0.04 2.99 2.53 1waeA1 GLY 182 H -0.03 0.55 0.17 -0.55 8.43 8.58 1waeA1 GLY 182 HA2 -0.00 0.19 0.72 -0.51 4.01 4.40 1waeA1 GLY 182 HA3 -0.02 -0.01 0.34 -0.51 4.01 3.81 1waeA1 PRO 183 HA -0.02 0.14 0.41 -0.51 4.44 4.46 1waeA1 PRO 183 HB2 -0.01 0.03 0.00 -0.04 2.28 2.26 1waeA1 PRO 183 HB3 -0.01 0.05 0.12 -0.04 2.02 2.14 1waeA1 PRO 183 HG2 -0.01 0.04 0.09 -0.04 2.03 2.11 1waeA1 PRO 183 HG3 -0.00 0.07 0.10 -0.04 2.03 2.15 1waeA1 PRO 183 HD2 -0.01 0.08 0.20 -0.04 3.68 3.90 1waeA1 PRO 183 HD3 -0.01 0.15 0.24 -0.04 3.65 4.00 1waeA1 ASP 184 H -0.03 0.05 -0.30 -0.55 8.40 7.57 1waeA1 ASP 184 HA -0.03 0.18 0.62 -0.75 4.63 4.66 1waeA1 ASP 184 HB2 -0.03 0.05 0.12 -0.04 2.71 2.81 1waeA1 ASP 184 HB3 -0.02 0.00 0.05 -0.04 2.70 2.69 1waeA1 GLY 185 H -0.05 0.50 -0.40 -0.55 8.43 7.94 1waeA1 GLY 185 HA2 -0.09 0.07 0.24 -0.51 4.01 3.72 1waeA1 GLY 185 HA3 -0.08 0.09 0.41 -0.51 4.01 3.93 1waeA1 LYS 186 H -0.07 -0.07 -0.34 -0.55 8.42 7.39 1waeA1 LYS 186 HA -0.15 0.18 0.75 -0.75 4.32 4.35 1waeA1 LYS 186 HB2 -0.03 -0.10 -0.02 -0.04 1.87 1.67 1waeA1 LYS 186 HB3 -0.01 0.09 0.03 -0.04 1.79 1.86 1waeA1 LYS 186 HG2 -0.03 0.04 -0.04 -0.04 1.46 1.38 1waeA1 LYS 186 HG3 -0.04 0.07 -0.19 -0.04 1.46 1.25 1waeA1 LYS 186 HD2 -0.02 -0.07 -0.04 -0.04 1.69 1.52 1waeA1 LYS 186 HD3 -0.01 0.03 -0.02 -0.04 1.68 1.64 1waeA1 LYS 186 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 1waeA1 LYS 186 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 1waeA1 TYR 187 H -0.03 0.10 0.12 -0.55 8.29 7.93 1waeA1 TYR 187 HA 0.03 0.22 0.64 -0.75 4.56 4.69 1waeA1 TYR 187 HB2 0.03 -0.10 0.08 -0.04 3.06 3.03 1waeA1 TYR 187 HB3 0.05 0.12 0.02 -0.04 2.98 3.13 1waeA1 TYR 187 HD2 0.08 0.08 -0.09 -0.04 7.15 7.18 1waeA1 TYR 187 HE2 0.05 0.04 0.00 -0.04 6.85 6.90 1waeA1 LYS 188 H 0.15 0.61 0.21 -0.55 8.42 8.83 1waeA1 LYS 188 HA -0.11 0.05 0.58 -0.75 4.32 4.09 1waeA1 LYS 188 HB2 -0.06 0.04 -0.03 -0.04 1.87 1.78 1waeA1 LYS 188 HB3 -0.66 -0.02 -0.11 -0.04 1.79 0.97 1waeA1 LYS 188 HG2 -0.09 -0.03 -0.13 -0.04 1.46 1.17 1waeA1 LYS 188 HG3 0.00 -0.03 -0.35 -0.04 1.46 1.04 1waeA1 LYS 188 HD2 0.03 0.10 -0.33 -0.04 1.69 1.45 1waeA1 LYS 188 HD3 0.14 -0.02 -0.18 -0.04 1.68 1.58 1waeA1 LYS 188 HE2 -0.11 0.00 -0.08 -0.04 2.99 2.76 1waeA1 LYS 188 HE3 -0.06 -0.02 -0.06 -0.04 2.99 2.81 1waeA1 ASP 189 H -0.21 0.18 0.14 -0.55 8.40 7.96 1waeA1 ASP 189 HA -0.05 0.15 0.79 -0.75 4.63 4.77 1waeA1 ASP 189 HB2 -0.03 0.06 -0.01 -0.04 2.71 2.68 1waeA1 ASP 189 HB3 -0.07 -0.04 0.11 -0.04 2.70 2.67 1waeA1 TYR 190 H 0.14 0.20 0.04 -0.55 8.29 8.13 1waeA1 TYR 190 HA 0.03 0.14 0.77 -0.75 4.56 4.74 1waeA1 TYR 190 HB2 0.06 0.03 -0.02 -0.04 3.06 3.08 1waeA1 TYR 190 HB3 0.05 -0.03 -0.07 -0.04 2.98 2.89 1waeA1 TYR 190 HD2 0.05 -0.01 -0.14 -0.04 7.15 7.01 1waeA1 TYR 190 HE2 0.05 0.06 -0.04 -0.04 6.85 6.87 1waeA1 ALA 191 H 0.14 0.10 0.15 -0.55 8.40 8.24 1waeA1 ALA 191 HA 0.06 0.14 0.41 -0.75 4.34 4.20 1waeA1 ALA 191 HB3 0.05 0.00 0.08 -0.04 1.41 1.51 1waeA1 THR 192 H 0.12 0.03 0.00 -0.55 8.28 7.89 1waeA1 THR 192 HA 0.06 0.33 0.85 -0.75 4.39 4.88 1waeA1 THR 192 HB 0.06 -0.04 0.12 -0.04 4.32 4.41 1waeA1 THR 192 HG23 0.04 0.04 -0.15 -0.04 1.22 1.11 1waeA1 LEU 193 H 0.07 0.22 0.10 -0.55 8.37 8.21 1waeA1 LEU 193 HA 0.13 0.13 0.38 -0.75 4.35 4.23 1waeA1 LEU 193 HB2 0.04 0.08 0.06 -0.04 1.64 1.78 1waeA1 LEU 193 HB3 0.09 -0.07 0.13 -0.04 1.64 1.75 1waeA1 LEU 193 HG 0.23 -0.02 -0.19 -0.04 1.64 1.61 1waeA1 LEU 193 HD13 -0.05 0.01 -0.11 -0.04 0.93 0.75 1waeA1 LEU 193 HD23 -0.13 0.01 -0.04 -0.04 0.89 0.69 1waeA1 ALA 194 H 0.11 0.10 -0.07 -0.55 8.40 7.99 1waeA1 ALA 194 HA 0.11 0.11 0.37 -0.75 4.34 4.18 1waeA1 ALA 194 HB3 0.04 0.03 0.04 -0.04 1.41 1.47 1waeA1 GLU 195 H 0.05 0.08 -0.33 -0.55 8.60 7.85 1waeA1 GLU 195 HA -0.00 0.09 0.49 -0.75 4.29 4.12 1waeA1 GLU 195 HB2 0.14 -0.00 0.06 -0.04 2.09 2.24 1waeA1 GLU 195 HB3 0.15 0.03 0.09 -0.04 1.99 2.22 1waeA1 GLU 195 HG2 0.05 0.06 0.02 -0.04 2.34 2.43 1waeA1 GLU 195 HG3 0.05 -0.07 0.00 -0.04 2.34 2.28 1waeA1 SER 196 H -0.12 0.41 -0.32 -0.55 8.46 7.88 1waeA1 SER 196 HA -1.43 0.06 0.55 -0.75 4.49 2.92 1waeA1 SER 196 HB2 -0.39 -0.02 0.13 -0.04 3.95 3.63 1waeA1 SER 196 HB3 -0.41 -0.03 0.09 -0.04 3.93 3.54 1waeA1 TYR 197 H -0.14 0.35 -0.29 -0.55 8.29 7.66 1waeA1 TYR 197 HA -0.76 0.07 0.22 -0.75 4.56 3.34 1waeA1 TYR 197 HB2 -0.99 0.05 0.12 -0.04 3.06 2.20 1waeA1 TYR 197 HB3 -0.43 0.05 0.19 -0.04 2.98 2.75 1waeA1 TYR 197 HD2 -1.51 -0.01 -0.03 -0.04 7.15 5.56 1waeA1 TYR 197 HE2 -0.23 -0.01 -0.01 -0.04 6.85 6.55 1waeA1 GLY 198 H -0.11 0.19 0.01 -0.55 8.43 7.98 1waeA1 GLY 198 HA2 -0.40 0.06 0.39 -0.51 4.01 3.55 1waeA1 GLY 198 HA3 -0.13 0.06 0.32 -0.51 4.01 3.76 1waeA1 ASP 199 H -0.13 0.16 -0.20 -0.55 8.40 7.68 1waeA1 ASP 199 HA -0.03 0.05 0.43 -0.75 4.63 4.32 1waeA1 ASP 199 HB2 -0.03 0.11 0.10 -0.04 2.71 2.85 1waeA1 ASP 199 HB3 0.11 0.01 0.03 -0.04 2.70 2.80 1waeA1 THR 200 H -0.21 0.41 -0.15 -0.55 8.28 7.78 1waeA1 THR 200 HA 0.01 0.10 0.50 -0.75 4.39 4.24 1waeA1 THR 200 HB -0.25 0.09 0.17 -0.04 4.32 4.29 1waeA1 THR 200 HG23 0.15 0.04 -0.00 -0.04 1.22 1.36 1waeA1 VAL 201 H -0.43 0.51 -0.01 -0.55 8.24 7.76 1waeA1 VAL 201 HA -0.22 0.00 0.51 -0.75 4.13 3.67 1waeA1 VAL 201 HB -0.41 0.11 0.16 -0.04 2.12 1.94 1waeA1 VAL 201 HG13 -0.17 -0.01 -0.07 -0.04 0.97 0.67 1waeA1 VAL 201 HG23 -0.81 0.03 0.04 -0.04 0.95 0.16 1waeA1 GLN 202 H -0.14 0.38 -0.25 -0.55 8.47 7.92 1waeA1 GLN 202 HA -0.06 0.01 0.37 -0.75 4.36 3.91 1waeA1 GLN 202 HB2 -0.04 0.17 0.17 -0.04 2.15 2.41 1waeA1 GLN 202 HB3 -0.02 -0.02 -0.02 -0.04 2.02 1.91 1waeA1 GLN 202 HG2 -0.08 0.09 0.06 -0.04 2.40 2.44 1waeA1 GLN 202 HG3 -0.04 -0.04 0.02 -0.04 2.39 2.29 1waeA1 GLN 202 HE21 -0.03 -0.01 0.00 -0.04 6.97 6.89 1waeA1 GLN 202 HE22 -0.02 0.01 0.01 -0.04 7.69 7.65 1waeA1 VAL 203 H -0.01 0.39 -0.07 -0.55 8.24 8.01 1waeA1 VAL 203 HA 0.06 0.03 0.57 -0.75 4.13 4.03 1waeA1 VAL 203 HB 0.13 0.13 0.07 -0.04 2.12 2.41 1waeA1 VAL 203 HG13 0.23 -0.02 -0.20 -0.04 0.97 0.93 1waeA1 VAL 203 HG23 0.10 0.05 -0.07 -0.04 0.95 0.98 1waeA1 MET 204 H -0.08 0.74 -0.01 -0.55 8.47 8.57 1waeA1 MET 204 HA -0.70 -0.02 0.37 -0.75 4.52 3.42 1waeA1 MET 204 HB2 -0.19 0.14 0.17 -0.04 2.15 2.23 1waeA1 MET 204 HB3 -0.31 -0.08 -0.05 -0.04 2.03 1.55 1waeA1 MET 204 HG2 -0.62 -0.05 -0.02 -0.04 2.63 1.90 1waeA1 MET 204 HG3 -0.16 0.20 0.07 -0.04 2.56 2.63 1waeA1 MET 204 HE3 -0.03 -0.01 -0.19 -0.04 2.10 1.83 1waeA1 ARG 205 H -0.09 0.50 -0.29 -0.55 8.46 8.03 1waeA1 ARG 205 HA -0.06 -0.01 0.36 -0.75 4.34 3.88 1waeA1 ARG 205 HB2 -0.04 0.13 0.08 -0.04 1.90 2.02 1waeA1 ARG 205 HB3 -0.03 -0.07 0.09 -0.04 1.80 1.74 1waeA1 ARG 205 HG2 -0.06 -0.08 0.02 -0.04 1.67 1.51 1waeA1 ARG 205 HG3 -0.09 0.37 0.07 -0.04 1.67 1.98 1waeA1 ARG 205 HD2 -0.06 -0.07 -0.04 -0.04 3.22 3.01 1waeA1 ARG 205 HD3 -0.06 -0.01 -0.07 -0.04 3.22 3.04 1waeA1 THR 206 H -0.00 0.47 -0.47 -0.55 8.28 7.73 1waeA1 THR 206 HA 0.01 0.08 0.67 -0.75 4.39 4.40 1waeA1 THR 206 HB 0.04 -0.07 0.13 -0.04 4.32 4.38 1waeA1 THR 206 HG23 0.02 0.03 0.07 -0.04 1.22 1.30 1waeA1 LEU 207 H 0.01 0.62 -0.28 -0.55 8.37 8.17 1waeA1 LEU 207 HA 0.10 0.05 0.26 -0.75 4.35 4.00 1waeA1 LEU 207 HB2 0.05 0.11 0.01 -0.04 1.64 1.77 1waeA1 LEU 207 HB3 0.06 -0.09 0.15 -0.04 1.64 1.73 1waeA1 LEU 207 HG 0.01 0.10 -0.41 -0.04 1.64 1.30 1waeA1 LEU 207 HD13 0.02 -0.03 -0.04 -0.04 0.93 0.84 1waeA1 LEU 207 HD23 -0.01 0.03 0.01 -0.04 0.89 0.89 1waeA1 THR 208 H 0.17 0.14 -0.50 -0.55 8.28 7.54 1waeA1 THR 208 HA 0.09 0.18 0.90 -0.75 4.39 4.80 1waeA1 THR 208 HB 0.09 -0.05 0.05 -0.04 4.32 4.37 1waeA1 THR 208 HG23 0.03 0.02 -0.14 -0.04 1.22 1.08 1waeA1 PRO 209 HA -0.58 0.10 0.47 -0.51 4.44 3.92 1waeA1 PRO 209 HB2 -0.17 -0.02 -0.15 -0.04 2.28 1.89 1waeA1 PRO 209 HB3 -0.50 0.02 0.08 -0.04 2.02 1.58 1waeA1 PRO 209 HG2 -0.06 -0.04 0.00 -0.04 2.03 1.89 1waeA1 PRO 209 HG3 -0.08 0.02 -0.06 -0.04 2.03 1.86 1waeA1 PRO 209 HD2 -0.01 0.03 0.14 -0.04 3.68 3.81 1waeA1 PRO 209 HD3 0.08 0.36 0.13 -0.04 3.65 4.18 1waeA1 SER 210 H -0.14 0.37 0.40 -0.55 8.46 8.54 1waeA1 SER 210 HA -0.04 0.12 0.63 -0.75 4.49 4.44 1waeA1 SER 210 HB2 0.02 0.00 0.08 -0.04 3.95 4.01 1waeA1 SER 210 HB3 0.15 0.09 0.13 -0.04 3.93 4.25 1waeA1 HIS 211 H -0.06 0.29 0.16 -0.55 8.41 8.26 1waeA1 HIS 211 HA -0.08 0.25 0.81 -0.75 4.63 4.86 1waeA1 HIS 211 HB2 -0.11 -0.11 -0.02 -0.04 3.26 2.99 1waeA1 HIS 211 HB3 -0.09 0.11 0.04 -0.04 3.20 3.22 1waeA1 HIS 211 HD2 -0.09 0.05 0.01 -0.04 6.97 6.90 1waeA1 HIS 211 HE1 -1.04 -0.02 -0.07 -0.04 7.75 6.57 1waeA1 ILE 212 H -0.02 0.66 0.07 -0.55 8.25 8.41 1waeA1 ILE 212 HA -0.00 0.29 0.78 -0.75 4.18 4.49 1waeA1 ILE 212 HB -0.07 -0.02 0.02 -0.04 1.89 1.78 1waeA1 ILE 212 HG12 -0.06 0.04 -0.03 -0.04 1.49 1.40 1waeA1 ILE 212 HG13 -0.07 -0.04 -0.56 -0.04 1.21 0.50 1waeA1 ILE 212 HG23 -0.01 -0.03 -0.25 -0.04 0.93 0.61 1waeA1 ILE 212 HD13 -0.03 -0.02 -0.05 -0.04 0.88 0.74 1waeA1 VAL 213 H 0.08 0.53 0.13 -0.55 8.24 8.44 1waeA1 VAL 213 HA -0.09 0.29 0.83 -0.75 4.13 4.40 1waeA1 VAL 213 HB 0.02 0.10 -0.31 -0.04 2.12 1.89 1waeA1 VAL 213 HG13 -0.02 0.01 -0.21 -0.04 0.97 0.70 1waeA1 VAL 213 HG23 0.05 0.02 -0.30 -0.04 0.95 0.68 1waeA1 PHE 214 H -0.00 0.27 0.16 -0.55 8.34 8.22 1waeA1 PHE 214 HA 0.05 0.22 0.87 -0.75 4.62 5.00 1waeA1 PHE 214 HB2 -0.01 -0.00 0.14 -0.04 3.15 3.24 1waeA1 PHE 214 HB3 0.01 0.06 -0.03 -0.04 3.06 3.06 1waeA1 PHE 214 HD2 0.01 0.03 -0.24 -0.04 7.28 7.04 1waeA1 PHE 214 HE2 0.02 0.10 -0.19 -0.04 7.38 7.26 1waeA1 PHE 214 HZ -0.13 -0.10 -0.34 -0.04 7.32 6.71 1waeA1 ASN 215 H 0.27 0.64 0.30 -0.55 8.53 9.20 1waeA1 ASN 215 HA 0.12 0.15 0.34 -0.75 4.76 4.62 1waeA1 ASN 215 HB2 0.08 -0.02 -0.23 -0.04 2.88 2.68 1waeA1 ASN 215 HB3 0.04 0.11 0.27 -0.04 2.79 3.17 1waeA1 ASN 215 HD21 0.01 0.18 0.20 -0.04 7.03 7.39 1waeA1 ASN 215 HD22 0.03 0.07 -0.00 -0.04 7.74 7.80 1waeA1 GLY 216 H 0.05 0.00 -0.44 -0.55 8.43 7.51 1waeA1 GLY 216 HA2 -0.19 -0.06 0.25 -0.51 4.01 3.49 1waeA1 GLY 216 HA3 -0.10 0.21 0.56 -0.51 4.01 4.18 1waeA1 LYS 217 H 0.01 0.44 -0.20 -0.55 8.42 8.12 1waeA1 LYS 217 HA -0.06 0.09 0.55 -0.75 4.32 4.15 1waeA1 LYS 217 HB2 -0.06 -0.08 0.13 -0.04 1.87 1.82 1waeA1 LYS 217 HB3 -0.06 0.09 -0.51 -0.04 1.79 1.28 1waeA1 LYS 217 HG2 -0.02 -0.09 -0.23 -0.04 1.46 1.08 1waeA1 LYS 217 HG3 -0.03 0.22 -0.41 -0.04 1.46 1.20 1waeA1 LYS 217 HD2 -0.03 0.03 -0.08 -0.04 1.69 1.56 1waeA1 LYS 217 HD3 -0.02 -0.04 -0.13 -0.04 1.68 1.44 1waeA1 LYS 217 HE2 -0.04 -0.05 -0.25 -0.04 2.99 2.62 1waeA1 LYS 217 HE3 -0.05 0.28 -0.12 -0.04 2.99 3.07 1waeA1 VAL 218 H -0.05 0.53 0.28 -0.55 8.24 8.45 1waeA1 VAL 218 HA -0.07 0.09 0.63 -0.75 4.13 4.03 1waeA1 VAL 218 HB -0.02 -0.12 0.24 -0.04 2.12 2.18 1waeA1 VAL 218 HG13 -0.04 -0.00 -0.03 -0.04 0.97 0.86 1waeA1 VAL 218 HG23 0.01 0.05 0.18 -0.04 0.95 1.15 1waeA1 GLY 219 H -0.10 0.22 0.34 -0.55 8.43 8.34 1waeA1 GLY 219 HA2 -0.10 -0.02 0.36 -0.51 4.01 3.75 1waeA1 GLY 219 HA3 -0.05 0.09 0.47 -0.51 4.01 4.01 1waeA1 ALA 220 H -0.01 0.50 -0.12 -0.55 8.40 8.21 1waeA1 ALA 220 HA -0.00 0.04 0.33 -0.75 4.34 3.95 1waeA1 ALA 220 HB3 0.03 0.02 0.10 -0.04 1.41 1.51 1waeA1 LEU 221 H 0.02 0.01 -0.29 -0.55 8.37 7.56 1waeA1 LEU 221 HA 0.01 0.51 0.89 -0.75 4.35 5.01 1waeA1 LEU 221 HB2 0.13 -0.12 0.18 -0.04 1.64 1.79 1waeA1 LEU 221 HB3 0.04 -0.02 0.26 -0.04 1.64 1.87 1waeA1 LEU 221 HG 0.10 -0.03 -0.21 -0.04 1.64 1.46 1waeA1 LEU 221 HD13 0.04 -0.03 -0.02 -0.04 0.93 0.88 1waeA1 LEU 221 HD23 0.00 0.10 -0.04 -0.04 0.89 0.91 1waeA1 THR 222 H -0.02 0.55 -0.26 -0.55 8.28 8.00 1waeA1 THR 222 HA 0.02 0.12 0.79 -0.75 4.39 4.57 1waeA1 THR 222 HB -0.18 -0.07 0.11 -0.04 4.32 4.13 1waeA1 THR 222 HG23 -0.39 -0.03 -0.21 -0.04 1.22 0.55 1waeA1 GLY 223 H 0.16 0.11 0.12 -0.55 8.43 8.28 1waeA1 GLY 223 HA2 0.07 0.04 0.34 -0.51 4.01 3.95 1waeA1 GLY 223 HA3 0.04 0.06 0.47 -0.51 4.01 4.08 1waeA1 ALA 224 H 0.03 0.15 0.22 -0.55 8.40 8.24 1waeA1 ALA 224 HA 0.03 0.04 0.40 -0.75 4.34 4.05 1waeA1 ALA 224 HB3 0.02 0.01 0.13 -0.04 1.41 1.52 1waeA1 ASN 225 H 0.02 0.29 -0.52 -0.55 8.53 7.77 1waeA1 ASN 225 HA 0.02 0.21 0.87 -0.75 4.76 5.11 1waeA1 ASN 225 HB2 0.01 0.07 0.06 -0.04 2.88 2.98 1waeA1 ASN 225 HB3 0.01 0.07 0.25 -0.04 2.79 3.09 1waeA1 ASN 225 HD21 0.01 -0.08 0.00 -0.04 7.03 6.92 1waeA1 ASN 225 HD22 0.01 0.10 0.06 -0.04 7.74 7.87 1waeA1 ALA 226 H 0.04 0.30 -0.53 -0.55 8.40 7.67 1waeA1 ALA 226 HA 0.04 0.19 0.30 -0.75 4.34 4.12 1waeA1 ALA 226 HB3 0.08 -0.07 -0.04 -0.04 1.41 1.34 1waeA1 LEU 227 H -0.06 0.45 0.38 -0.55 8.37 8.59 1waeA1 LEU 227 HA -0.29 0.14 0.61 -0.75 4.35 4.05 1waeA1 LEU 227 HB2 -0.25 -0.10 0.08 -0.04 1.64 1.32 1waeA1 LEU 227 HB3 -1.12 -0.02 0.09 -0.04 1.64 0.56 1waeA1 LEU 227 HG -0.18 0.09 0.18 -0.04 1.64 1.68 1waeA1 LEU 227 HD13 -0.33 -0.03 -0.06 -0.04 0.93 0.47 1waeA1 LEU 227 HD23 -0.51 0.03 0.01 -0.04 0.89 0.39 1waeA1 THR 228 H 0.11 0.21 0.18 -0.55 8.28 8.24 1waeA1 THR 228 HA -0.00 0.22 0.98 -0.75 4.39 4.83 1waeA1 THR 228 HB 0.04 0.01 0.11 -0.04 4.32 4.44 1waeA1 THR 228 HG23 0.03 0.02 -0.23 -0.04 1.22 1.01 1waeA1 ALA 229 H -0.06 0.57 0.29 -0.55 8.40 8.65 1waeA1 ALA 229 HA 0.04 0.10 0.37 -0.75 4.34 4.09 1waeA1 ALA 229 HB3 -0.15 0.01 -0.08 -0.04 1.41 1.15 1waeA1 LYS 230 H 0.02 0.26 0.16 -0.55 8.42 8.31 1waeA1 LYS 230 HA -0.01 0.10 0.74 -0.75 4.32 4.39 1waeA1 LYS 230 HB2 0.03 0.09 0.07 -0.04 1.87 2.02 1waeA1 LYS 230 HB3 0.02 -0.01 0.04 -0.04 1.79 1.80 1waeA1 LYS 230 HG2 0.03 -0.03 -0.10 -0.04 1.46 1.32 1waeA1 LYS 230 HG3 0.04 -0.04 -0.03 -0.04 1.46 1.39 1waeA1 LYS 230 HD2 0.03 0.07 -0.07 -0.04 1.69 1.69 1waeA1 LYS 230 HD3 0.03 -0.03 -0.05 -0.04 1.68 1.58 1waeA1 LYS 230 HE2 0.03 -0.02 -0.05 -0.04 2.99 2.91 1waeA1 LYS 230 HE3 0.04 -0.04 -0.07 -0.04 2.99 2.88 1waeA1 VAL 231 H 0.05 0.54 0.14 -0.55 8.24 8.42 1waeA1 VAL 231 HA 0.13 -0.04 0.18 -0.75 4.13 3.63 1waeA1 VAL 231 HB 0.06 -0.06 0.11 -0.04 2.12 2.19 1waeA1 VAL 231 HG13 0.03 0.02 -0.18 -0.04 0.97 0.80 1waeA1 VAL 231 HG23 0.09 0.02 -0.40 -0.04 0.95 0.62 1waeA1 GLY 232 H 0.06 0.56 0.21 -0.55 8.43 8.72 1waeA1 GLY 232 HA2 0.01 0.01 0.34 -0.51 4.01 3.86 1waeA1 GLY 232 HA3 0.03 0.08 0.59 -0.51 4.01 4.21 1waeA1 GLU 233 H 0.10 0.29 0.02 -0.55 8.60 8.47 1waeA1 GLU 233 HA 0.07 0.18 0.93 -0.75 4.29 4.70 1waeA1 GLU 233 HB2 0.07 0.07 -0.01 -0.04 2.09 2.19 1waeA1 GLU 233 HB3 0.14 -0.07 0.11 -0.04 1.99 2.12 1waeA1 GLU 233 HG2 0.09 0.02 -0.04 -0.04 2.34 2.36 1waeA1 GLU 233 HG3 0.07 0.02 0.06 -0.04 2.34 2.45 1waeA1 THR 234 H 0.04 0.15 0.22 -0.55 8.28 8.14 1waeA1 THR 234 HA -0.04 0.27 0.99 -0.75 4.39 4.86 1waeA1 THR 234 HB -0.18 -0.11 0.19 -0.04 4.32 4.18 1waeA1 THR 234 HG23 -0.06 0.02 -0.09 -0.04 1.22 1.06 1waeA1 VAL 235 H 0.05 0.62 0.36 -0.55 8.24 8.72 1waeA1 VAL 235 HA 0.09 0.20 1.06 -0.75 4.13 4.73 1waeA1 VAL 235 HB 0.19 0.07 -0.06 -0.04 2.12 2.28 1waeA1 VAL 235 HG13 0.28 0.01 -0.18 -0.04 0.97 1.04 1waeA1 VAL 235 HG23 0.21 0.03 -0.05 -0.04 0.95 1.11 1waeA1 LEU 236 H -0.03 0.48 0.29 -0.55 8.37 8.56 1waeA1 LEU 236 HA -0.02 0.27 1.01 -0.75 4.35 4.86 1waeA1 LEU 236 HB2 -0.46 -0.04 0.02 -0.04 1.64 1.12 1waeA1 LEU 236 HB3 -0.58 0.04 0.25 -0.04 1.64 1.31 1waeA1 LEU 236 HG -0.14 0.02 -0.43 -0.04 1.64 1.05 1waeA1 LEU 236 HD13 -0.05 0.01 -0.18 -0.04 0.93 0.68 1waeA1 LEU 236 HD23 -0.56 -0.01 -0.12 -0.04 0.89 0.16 1waeA1 LEU 237 H 0.05 0.73 0.27 -0.55 8.37 8.87 1waeA1 LEU 237 HA 0.03 0.21 0.89 -0.75 4.35 4.73 1waeA1 LEU 237 HB2 0.14 -0.07 0.10 -0.04 1.64 1.77 1waeA1 LEU 237 HB3 -0.09 0.03 -0.09 -0.04 1.64 1.45 1waeA1 LEU 237 HG 0.05 -0.02 -0.30 -0.04 1.64 1.33 1waeA1 LEU 237 HD13 -0.17 -0.01 -0.18 -0.04 0.93 0.53 1waeA1 LEU 237 HD23 -0.06 0.03 -0.17 -0.04 0.89 0.65 1waeA1 ILE 238 H 0.02 0.73 0.29 -0.55 8.25 8.75 1waeA1 ILE 238 HA 0.08 0.20 0.94 -0.75 4.18 4.65 1waeA1 ILE 238 HB -0.01 0.02 0.22 -0.04 1.89 2.08 1waeA1 ILE 238 HG12 -0.01 -0.02 -0.10 -0.04 1.49 1.32 1waeA1 ILE 238 HG13 -0.05 -0.01 -0.14 -0.04 1.21 0.96 1waeA1 ILE 238 HG23 -0.01 -0.01 -0.20 -0.04 0.93 0.67 1waeA1 ILE 238 HD13 -0.06 -0.00 -0.16 -0.04 0.88 0.62 1waeA1 HIS 239 H 0.17 0.60 0.25 -0.55 8.41 8.88 1waeA1 HIS 239 HA -0.02 0.37 1.02 -0.75 4.63 5.25 1waeA1 HIS 239 HB2 0.21 -0.03 -0.23 -0.04 3.26 3.18 1waeA1 HIS 239 HB3 0.10 -0.07 0.00 -0.04 3.20 3.18 1waeA1 HIS 239 HD2 -0.08 0.02 -0.39 -0.04 6.97 6.48 1waeA1 HIS 239 HE1 -0.50 -0.03 -0.27 -0.04 7.75 6.91 1waeA1 SER 240 H -0.19 0.55 0.35 -0.55 8.46 8.63 1waeA1 SER 240 HA -0.04 0.24 1.09 -0.75 4.49 5.03 1waeA1 SER 240 HB2 -0.16 0.00 -0.13 -0.04 3.95 3.62 1waeA1 SER 240 HB3 -0.11 -0.02 -0.19 -0.04 3.93 3.57 1waeA1 GLN 241 H -0.08 0.68 0.16 -0.55 8.47 8.69 1waeA1 GLN 241 HA -0.21 0.20 0.74 -0.75 4.36 4.33 1waeA1 GLN 241 HB2 -0.01 -0.04 -0.17 -0.04 2.15 1.89 1waeA1 GLN 241 HB3 -0.07 0.04 0.11 -0.04 2.02 2.06 1waeA1 GLN 241 HG2 -0.05 0.02 0.06 -0.04 2.40 2.38 1waeA1 GLN 241 HG3 -0.03 0.06 -0.10 -0.04 2.39 2.28 1waeA1 GLN 241 HE21 -0.00 -0.11 -0.02 -0.04 6.97 6.79 1waeA1 GLN 241 HE22 -0.01 0.02 -0.19 -0.04 7.69 7.46 1waeA1 ALA 242 H -0.20 0.26 0.10 -0.55 8.40 8.01 1waeA1 ALA 242 HA -0.06 0.07 0.53 -0.75 4.34 4.12 1waeA1 ALA 242 HB3 -0.09 0.04 0.04 -0.04 1.41 1.36 1waeA1 ASN 243 H -0.04 0.00 -0.17 -0.55 8.53 7.78 1waeA1 ASN 243 HA 0.03 0.27 1.01 -0.75 4.76 5.32 1waeA1 ASN 243 HB2 0.06 -0.01 -0.19 -0.04 2.88 2.70 1waeA1 ASN 243 HB3 0.07 0.00 -0.06 -0.04 2.79 2.76 1waeA1 ASN 243 HD21 0.07 0.01 -0.05 -0.04 7.03 7.02 1waeA1 ASN 243 HD22 0.18 0.01 -0.13 -0.04 7.74 7.75 1waeA1 ARG 244 H -0.01 0.08 0.07 -0.55 8.46 8.04 1waeA1 ARG 244 HA 0.02 0.16 0.78 -0.75 4.34 4.55 1waeA1 ARG 244 HB2 0.08 0.04 -0.20 -0.04 1.90 1.78 1waeA1 ARG 244 HB3 0.03 -0.05 -0.03 -0.04 1.80 1.71 1waeA1 ARG 244 HG2 0.03 0.18 -0.07 -0.04 1.67 1.77 1waeA1 ARG 244 HG3 0.06 -0.01 0.09 -0.04 1.67 1.77 1waeA1 ARG 244 HD2 0.12 0.05 -0.03 -0.04 3.22 3.33 1waeA1 ARG 244 HD3 0.05 -0.08 -0.05 -0.04 3.22 3.11 1waeA1 ASP 245 H 0.01 0.12 0.15 -0.55 8.40 8.13 1waeA1 ASP 245 HA -0.19 0.20 0.44 -0.75 4.63 4.32 1waeA1 ASP 245 HB2 0.10 -0.02 0.02 -0.04 2.71 2.76 1waeA1 ASP 245 HB3 -0.31 0.09 0.04 -0.04 2.70 2.48 1waeA1 THR 246 H -0.30 0.56 0.32 -0.55 8.28 8.32 1waeA1 THR 246 HA -0.01 0.10 0.57 -0.75 4.39 4.30 1waeA1 THR 246 HB -0.01 0.11 -0.18 -0.04 4.32 4.20 1waeA1 THR 246 HG23 -0.11 0.02 -0.18 -0.04 1.22 0.90 1waeA1 ARG 247 H -0.06 0.06 -0.00 -0.55 8.46 7.90 1waeA1 ARG 247 HA -0.02 0.33 1.04 -0.75 4.34 4.94 1waeA1 ARG 247 HB2 0.03 0.11 0.09 -0.04 1.90 2.08 1waeA1 ARG 247 HB3 0.24 0.04 -0.11 -0.04 1.80 1.93 1waeA1 ARG 247 HG2 0.01 -0.11 0.05 -0.04 1.67 1.59 1waeA1 ARG 247 HG3 0.02 -0.14 0.02 -0.04 1.67 1.53 1waeA1 ARG 247 HD2 0.04 -0.08 -0.26 -0.04 3.22 2.88 1waeA1 ARG 247 HD3 0.04 0.09 -0.15 -0.04 3.22 3.16 1waeA1 PRO 248 HA -0.56 0.28 0.56 -0.51 4.44 4.21 1waeA1 PRO 248 HB2 -1.59 -0.03 -0.19 -0.04 2.28 0.42 1waeA1 PRO 248 HB3 -0.73 0.05 -0.12 -0.04 2.02 1.18 1waeA1 PRO 248 HG2 -0.52 0.05 -0.18 -0.04 2.03 1.34 1waeA1 PRO 248 HG3 -1.28 0.04 -0.17 -0.04 2.03 0.59 1waeA1 PRO 248 HD2 -0.47 0.07 -0.22 -0.04 3.68 3.02 1waeA1 PRO 248 HD3 -0.38 0.07 -0.34 -0.04 3.65 2.95 1waeA1 HIS 249 H -0.54 0.36 0.25 -0.55 8.41 7.94 1waeA1 HIS 249 HA -0.59 0.18 0.70 -0.75 4.63 4.17 1waeA1 HIS 249 HB2 -0.19 0.02 -0.17 -0.04 3.26 2.88 1waeA1 HIS 249 HB3 -0.06 -0.04 -0.01 -0.04 3.20 3.04 1waeA1 HIS 249 HD2 0.06 -0.12 -0.54 -0.04 6.97 6.32 1waeA1 HIS 249 HE1 -0.10 -0.08 -0.07 -0.04 7.75 7.46 1waeA1 LEU 250 H -0.28 0.29 -0.03 -0.55 8.37 7.81 1waeA1 LEU 250 HA 0.23 0.24 0.93 -0.75 4.35 5.00 1waeA1 LEU 250 HB2 0.27 -0.02 -0.14 -0.04 1.64 1.71 1waeA1 LEU 250 HB3 -0.06 -0.01 -0.06 -0.04 1.64 1.47 1waeA1 LEU 250 HG 0.07 0.00 -0.34 -0.04 1.64 1.33 1waeA1 LEU 250 HD13 0.25 0.02 -0.25 -0.04 0.93 0.92 1waeA1 LEU 250 HD23 -0.44 -0.02 -0.13 -0.04 0.89 0.26 1waeA1 ILE 251 H 0.26 0.75 0.24 -0.55 8.25 8.94 1waeA1 ILE 251 HA 0.30 0.04 0.38 -0.75 4.18 4.15 1waeA1 ILE 251 HB 0.18 -0.14 0.27 -0.04 1.89 2.16 1waeA1 ILE 251 HG12 0.17 0.00 -0.04 -0.04 1.49 1.58 1waeA1 ILE 251 HG13 0.20 0.09 -0.01 -0.04 1.21 1.44 1waeA1 ILE 251 HG23 0.12 0.01 -0.12 -0.04 0.93 0.90 1waeA1 ILE 251 HD13 0.08 -0.01 -0.04 -0.04 0.88 0.87 1waeA1 GLY 252 H 0.11 0.17 0.22 -0.55 8.43 8.39 1waeA1 GLY 252 HA2 0.10 -0.01 0.38 -0.51 4.01 3.97 1waeA1 GLY 252 HA3 0.09 0.16 0.81 -0.51 4.01 4.56 1waeA1 GLY 253 H 0.01 0.50 -0.16 -0.55 8.43 8.23 1waeA1 GLY 253 HA2 0.07 0.14 0.73 -0.51 4.01 4.44 1waeA1 GLY 253 HA3 -0.43 -0.06 0.24 -0.51 4.01 3.25 1waeA1 HIS 254 H -1.11 0.23 0.18 -0.55 8.41 7.16 1waeA1 HIS 254 HA -0.10 0.25 0.74 -0.75 4.63 4.77 1waeA1 HIS 254 HB2 0.01 -0.13 -0.18 -0.04 3.26 2.92 1waeA1 HIS 254 HB3 -0.08 0.05 -0.15 -0.04 3.20 2.98 1waeA1 HIS 254 HD2 -0.03 0.13 -0.21 -0.04 6.97 6.82 1waeA1 HIS 254 HE1 0.03 -0.03 -0.10 -0.04 7.75 7.61 1waeA1 GLY 255 H 0.06 0.70 0.06 -0.55 8.43 8.70 1waeA1 GLY 255 HA2 -0.32 0.17 0.73 -0.51 4.01 4.09 1waeA1 GLY 255 HA3 -0.71 -0.02 0.22 -0.51 4.01 2.99 1waeA1 ASP 256 H -0.04 0.43 0.16 -0.55 8.40 8.41 1waeA1 ASP 256 HA -0.32 -0.03 0.46 -0.75 4.63 3.98 1waeA1 ASP 256 HB2 -0.08 0.15 0.09 -0.04 2.71 2.83 1waeA1 ASP 256 HB3 -0.39 0.02 -0.07 -0.04 2.70 2.22 1waeA1 TRP 257 H -0.11 0.29 0.10 -0.55 7.97 7.69 1waeA1 TRP 257 HA -0.34 0.29 0.61 -0.75 4.62 4.43 1waeA1 TRP 257 HB2 -0.21 -0.09 0.09 -0.04 3.23 2.97 1waeA1 TRP 257 HB3 -0.60 0.05 -0.09 -0.04 3.23 2.54 1waeA1 TRP 257 HD1 -0.10 -0.05 -0.14 -0.04 7.22 6.89 1waeA1 TRP 257 HE1 -0.08 0.00 -0.07 -0.04 10.20 10.01 1waeA1 TRP 257 HE3 -0.35 0.01 -0.23 -0.04 7.59 6.98 1waeA1 TRP 257 HZ2 -0.07 -0.01 -0.01 -0.04 7.44 7.30 1waeA1 TRP 257 HZ3 -0.15 0.08 -0.07 -0.04 7.13 6.95 1waeA1 TRP 257 HH2 -0.08 -0.03 0.02 -0.04 7.19 7.06 1waeA1 VAL 258 H -0.28 0.61 0.26 -0.55 8.24 8.28 1waeA1 VAL 258 HA -0.22 0.26 1.15 -0.75 4.13 4.57 1waeA1 VAL 258 HB -0.31 -0.01 0.06 -0.04 2.12 1.83 1waeA1 VAL 258 HG13 -0.44 -0.02 -0.22 -0.04 0.97 0.24 1waeA1 VAL 258 HG23 -0.79 -0.00 -0.28 -0.04 0.95 -0.17 1waeA1 TRP 259 H 0.34 0.70 0.26 -0.55 7.97 8.72 1waeA1 TRP 259 HA 0.02 0.20 0.86 -0.75 4.62 4.94 1waeA1 TRP 259 HB2 0.06 0.02 0.23 -0.04 3.23 3.49 1waeA1 TRP 259 HB3 -0.03 -0.16 0.07 -0.04 3.23 3.07 1waeA1 TRP 259 HD1 0.07 0.06 -0.21 -0.04 7.22 7.10 1waeA1 TRP 259 HE1 0.09 0.39 0.01 -0.04 10.20 10.65 1waeA1 TRP 259 HE3 0.14 0.08 -0.10 -0.04 7.59 7.67 1waeA1 TRP 259 HZ2 -0.11 0.27 0.02 -0.04 7.44 7.58 1waeA1 TRP 259 HZ3 0.02 -0.03 -0.19 -0.04 7.13 6.89 1waeA1 TRP 259 HH2 -0.15 -0.04 -0.16 -0.04 7.19 6.80 1waeA1 GLU 260 H 0.08 0.24 -0.03 -0.55 8.60 8.35 1waeA1 GLU 260 HA 0.17 0.06 0.43 -0.75 4.29 4.20 1waeA1 GLU 260 HB2 0.25 0.05 0.13 -0.04 2.09 2.48 1waeA1 GLU 260 HB3 0.17 -0.04 0.09 -0.04 1.99 2.17 1waeA1 GLU 260 HG2 0.11 -0.03 0.09 -0.04 2.34 2.47 1waeA1 GLU 260 HG3 0.13 0.09 -0.11 -0.04 2.34 2.42 1waeA1 THR 261 H 0.09 0.05 -0.04 -0.55 8.28 7.83 1waeA1 THR 261 HA 0.01 0.17 0.73 -0.75 4.39 4.54 1waeA1 THR 261 HB -0.00 0.06 0.13 -0.04 4.32 4.47 1waeA1 THR 261 HG23 0.06 -0.00 0.02 -0.04 1.22 1.25 1waeA1 GLY 262 H 0.07 0.01 -0.48 -0.55 8.43 7.49 1waeA1 GLY 262 HA2 -0.13 -0.04 0.39 -0.51 4.01 3.72 1waeA1 GLY 262 HA3 -0.22 0.47 0.60 -0.51 4.01 4.35 1waeA1 LYS 263 H -0.08 0.05 -0.13 -0.55 8.42 7.71 1waeA1 LYS 263 HA -0.51 0.20 1.07 -0.75 4.32 4.33 1waeA1 LYS 263 HB2 -0.06 -0.08 0.09 -0.04 1.87 1.79 1waeA1 LYS 263 HB3 -0.12 0.08 0.06 -0.04 1.79 1.77 1waeA1 LYS 263 HG2 -0.20 0.04 -0.39 -0.04 1.46 0.86 1waeA1 LYS 263 HG3 -0.12 -0.03 -0.07 -0.04 1.46 1.20 1waeA1 LYS 263 HD2 -0.44 -0.02 -0.06 -0.04 1.69 1.13 1waeA1 LYS 263 HD3 -0.79 0.13 -0.11 -0.04 1.68 0.86 1waeA1 LYS 263 HE2 -0.24 -0.08 0.02 -0.04 2.99 2.64 1waeA1 LYS 263 HE3 -0.95 -0.08 -0.03 -0.04 2.99 1.89 1waeA1 PHE 264 H -0.55 0.21 -0.16 -0.55 8.34 7.28 1waeA1 PHE 264 HA -0.64 0.11 0.11 -0.75 4.62 3.45 1waeA1 PHE 264 HB2 -0.24 -0.02 -0.03 -0.04 3.15 2.82 1waeA1 PHE 264 HB3 -0.39 0.04 0.06 -0.04 3.06 2.73 1waeA1 PHE 264 HD2 -1.33 0.08 -0.03 -0.04 7.28 5.96 1waeA1 PHE 264 HE2 -0.51 0.01 -0.18 -0.04 7.38 6.66 1waeA1 PHE 264 HZ -0.29 0.00 -0.17 -0.04 7.32 6.83 1waeA1 ALA 265 H 0.04 0.08 -0.34 -0.55 8.40 7.64 1waeA1 ALA 265 HA 0.09 0.14 0.64 -0.75 4.34 4.46 1waeA1 ALA 265 HB3 0.06 -0.02 0.08 -0.04 1.41 1.49 1waeA1 ASN 266 H 0.18 0.40 -0.20 -0.55 8.53 8.36 1waeA1 ASN 266 HA 0.11 0.13 0.77 -0.75 4.76 5.02 1waeA1 ASN 266 HB2 0.24 -0.00 0.04 -0.04 2.88 3.12 1waeA1 ASN 266 HB3 0.13 0.04 0.04 -0.04 2.79 2.96 1waeA1 ASN 266 HD21 0.05 -0.05 -0.04 -0.04 7.03 6.95 1waeA1 ASN 266 HD22 0.07 0.06 0.01 -0.04 7.74 7.84 1waeA1 PRO 267 HA 0.09 0.16 0.44 -0.51 4.44 4.62 1waeA1 PRO 267 HB2 0.01 0.08 0.02 -0.04 2.28 2.35 1waeA1 PRO 267 HB3 0.02 0.00 0.14 -0.04 2.02 2.14 1waeA1 PRO 267 HG2 0.04 -0.03 0.10 -0.04 2.03 2.10 1waeA1 PRO 267 HG3 0.04 0.04 0.12 -0.04 2.03 2.18 1waeA1 PRO 267 HD2 0.07 0.01 0.23 -0.04 3.68 3.95 1waeA1 PRO 267 HD3 0.07 0.18 0.21 -0.04 3.65 4.07 1waeA1 PRO 268 HA -0.50 0.14 0.70 -0.51 4.44 4.26 1waeA1 PRO 268 HB2 -0.56 -0.08 -0.07 -0.04 2.28 1.53 1waeA1 PRO 268 HB3 -2.55 -0.02 -0.18 -0.04 2.02 -0.78 1waeA1 PRO 268 HG2 -0.56 -0.06 0.04 -0.04 2.03 1.40 1waeA1 PRO 268 HG3 -0.97 0.09 0.01 -0.04 2.03 1.12 1waeA1 PRO 268 HD2 -0.19 -0.03 0.16 -0.04 3.68 3.58 1waeA1 PRO 268 HD3 0.08 0.35 0.19 -0.04 3.65 4.23 1waeA1 GLN 269 H -0.20 0.46 0.38 -0.55 8.47 8.56 1waeA1 GLN 269 HA -0.01 0.17 0.87 -0.75 4.36 4.63 1waeA1 GLN 269 HB2 -0.08 -0.05 0.16 -0.04 2.15 2.14 1waeA1 GLN 269 HB3 -0.07 0.06 0.07 -0.04 2.02 2.04 1waeA1 GLN 269 HG2 -0.02 0.06 0.06 -0.04 2.40 2.46 1waeA1 GLN 269 HG3 -0.02 0.01 0.03 -0.04 2.39 2.36 1waeA1 GLN 269 HE21 0.01 -0.02 0.03 -0.04 6.97 6.94 1waeA1 GLN 269 HE22 0.00 0.03 0.03 -0.04 7.69 7.71 1waeA1 ARG 270 H -0.15 0.15 0.19 -0.55 8.46 8.11 1waeA1 ARG 270 HA -0.53 0.32 0.96 -0.75 4.34 4.33 1waeA1 ARG 270 HB2 -0.89 0.03 0.19 -0.04 1.90 1.19 1waeA1 ARG 270 HB3 -1.45 -0.00 0.06 -0.04 1.80 0.36 1waeA1 ARG 270 HG2 -0.18 -0.03 0.10 -0.04 1.67 1.52 1waeA1 ARG 270 HG3 -0.25 -0.00 -0.01 -0.04 1.67 1.36 1waeA1 ARG 270 HD2 -0.26 -0.01 0.02 -0.04 3.22 2.94 1waeA1 ARG 270 HD3 -0.13 -0.02 0.01 -0.04 3.22 3.04 1waeA1 ASP 271 H -0.42 0.29 0.29 -0.55 8.40 8.02 1waeA1 ASP 271 HA -0.21 0.00 0.30 -0.75 4.63 3.97 1waeA1 ASP 271 HB2 -0.15 0.16 0.01 -0.04 2.71 2.70 1waeA1 ASP 271 HB3 -0.16 -0.02 0.17 -0.04 2.70 2.65 1waeA1 LEU 272 H -0.13 0.25 -0.22 -0.55 8.37 7.72 1waeA1 LEU 272 HA 0.05 0.06 0.27 -0.75 4.35 3.97 1waeA1 LEU 272 HB2 0.03 -0.09 -0.11 -0.04 1.64 1.43 1waeA1 LEU 272 HB3 0.23 0.08 -0.16 -0.04 1.64 1.75 1waeA1 LEU 272 HG -0.14 0.05 -0.22 -0.04 1.64 1.29 1waeA1 LEU 272 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.82 1waeA1 LEU 272 HD23 -0.01 0.02 -0.10 -0.04 0.89 0.76 1waeA1 GLU 273 H 0.10 0.09 0.21 -0.55 8.60 8.46 1waeA1 GLU 273 HA -0.08 0.20 0.89 -0.75 4.29 4.55 1waeA1 GLU 273 HB2 0.07 0.01 0.10 -0.04 2.09 2.24 1waeA1 GLU 273 HB3 0.07 0.05 0.13 -0.04 1.99 2.21 1waeA1 GLU 273 HG2 0.06 -0.08 0.18 -0.04 2.34 2.45 1waeA1 GLU 273 HG3 0.08 0.02 -0.07 -0.04 2.34 2.33 1waeA1 THR 274 H 0.13 0.11 0.16 -0.55 8.28 8.13 1waeA1 THR 274 HA -0.12 0.30 0.84 -0.75 4.39 4.67 1waeA1 THR 274 HB 0.03 -0.08 0.04 -0.04 4.32 4.28 1waeA1 THR 274 HG23 -0.05 0.07 -0.14 -0.04 1.22 1.06 1waeA1 TRP 275 H -0.44 0.63 0.11 -0.55 7.97 7.72 1waeA1 TRP 275 HA 0.06 0.18 0.82 -0.75 4.62 4.93 1waeA1 TRP 275 HB2 0.06 -0.09 0.07 -0.04 3.23 3.22 1waeA1 TRP 275 HB3 0.03 -0.00 -0.04 -0.04 3.23 3.18 1waeA1 TRP 275 HD1 0.02 0.02 -0.24 -0.04 7.22 6.99 1waeA1 TRP 275 HE1 0.10 0.03 -0.25 -0.04 10.20 10.04 1waeA1 TRP 275 HE3 -0.03 -0.11 -0.59 -0.04 7.59 6.82 1waeA1 TRP 275 HZ2 0.22 0.01 -0.25 -0.04 7.44 7.38 1waeA1 TRP 275 HZ3 -0.14 0.08 -0.39 -0.04 7.13 6.63 1waeA1 TRP 275 HH2 -0.02 0.03 -0.33 -0.04 7.19 6.82 1waeA1 PHE 276 H 0.39 0.16 0.08 -0.55 8.34 8.42 1waeA1 PHE 276 HA -0.01 0.25 0.96 -0.75 4.62 5.06 1waeA1 PHE 276 HB2 0.04 -0.01 -0.27 -0.04 3.15 2.87 1waeA1 PHE 276 HB3 0.06 -0.04 0.04 -0.04 3.06 3.08 1waeA1 PHE 276 HD2 0.00 0.00 -0.09 -0.04 7.28 7.15 1waeA1 PHE 276 HE2 0.01 -0.03 -0.14 -0.04 7.38 7.17 1waeA1 PHE 276 HZ 0.01 -0.03 -0.07 -0.04 7.32 7.19 1waeA1 ILE 277 H -0.32 0.55 0.19 -0.55 8.25 8.12 1waeA1 ILE 277 HA -0.10 0.24 0.74 -0.75 4.18 4.31 1waeA1 ILE 277 HB -0.17 -0.10 0.04 -0.04 1.89 1.62 1waeA1 ILE 277 HG12 -0.12 -0.08 -0.20 -0.04 1.49 1.04 1waeA1 ILE 277 HG13 -0.05 0.01 -0.17 -0.04 1.21 0.97 1waeA1 ILE 277 HG23 -0.03 0.03 -0.23 -0.04 0.93 0.65 1waeA1 ILE 277 HD13 0.17 0.03 -0.15 -0.04 0.88 0.88 1waeA1 ARG 278 H -0.16 0.20 0.02 -0.55 8.46 7.98 1waeA1 ARG 278 HA -0.34 -0.02 0.46 -0.75 4.34 3.69 1waeA1 ARG 278 HB2 -0.05 0.04 -0.02 -0.04 1.90 1.83 1waeA1 ARG 278 HB3 -0.04 0.06 -0.03 -0.04 1.80 1.75 1waeA1 ARG 278 HG2 0.05 -0.01 -0.05 -0.04 1.67 1.62 1waeA1 ARG 278 HG3 -0.13 -0.04 -0.15 -0.04 1.67 1.31 1waeA1 ARG 278 HD2 0.01 0.03 0.00 -0.04 3.22 3.22 1waeA1 ARG 278 HD3 0.03 0.02 -0.02 -0.04 3.22 3.21 1waeA1 GLY 279 H -0.09 0.00 -0.04 -0.55 8.43 7.76 1waeA1 GLY 279 HA2 -0.05 0.15 0.12 -0.51 4.01 3.71 1waeA1 GLY 279 HA3 -0.02 -0.04 -0.12 -0.51 4.01 3.32 1waeA1 GLY 280 H -0.02 0.30 0.18 -0.55 8.43 8.35 1waeA1 GLY 280 HA2 0.07 0.02 0.35 -0.51 4.01 3.94 1waeA1 GLY 280 HA3 0.07 0.09 0.60 -0.51 4.01 4.26 1waeA1 SER 281 H -0.03 0.43 0.13 -0.55 8.46 8.45 1waeA1 SER 281 HA 0.04 0.03 0.65 -0.75 4.49 4.46 1waeA1 SER 281 HB2 -0.04 0.10 0.13 -0.04 3.95 4.10 1waeA1 SER 281 HB3 -0.00 0.02 -0.18 -0.04 3.93 3.73 1waeA1 ALA 282 H -0.08 0.32 0.15 -0.55 8.40 8.25 1waeA1 ALA 282 HA -0.02 0.22 0.94 -0.75 4.34 4.72 1waeA1 ALA 282 HB3 -0.07 -0.01 -0.29 -0.04 1.41 1.00 1waeA1 GLY 283 H 0.07 0.59 0.30 -0.55 8.43 8.85 1waeA1 GLY 283 HA2 0.00 0.16 0.86 -0.51 4.01 4.52 1waeA1 GLY 283 HA3 0.11 0.07 0.31 -0.51 4.01 3.99 1waeA1 ALA 284 H 0.17 0.43 0.25 -0.55 8.40 8.72 1waeA1 ALA 284 HA 0.16 0.34 0.99 -0.75 4.34 5.07 1waeA1 ALA 284 HB3 0.20 -0.00 -0.10 -0.04 1.41 1.47 1waeA1 ALA 285 H 0.12 0.54 0.28 -0.55 8.40 8.80 1waeA1 ALA 285 HA -0.06 0.23 1.03 -0.75 4.34 4.79 1waeA1 ALA 285 HB3 -0.44 -0.00 -0.06 -0.04 1.41 0.87 1waeA1 LEU 286 H 0.02 0.54 0.32 -0.55 8.37 8.71 1waeA1 LEU 286 HA 0.07 0.39 1.07 -0.75 4.35 5.13 1waeA1 LEU 286 HB2 0.20 -0.08 0.15 -0.04 1.64 1.86 1waeA1 LEU 286 HB3 0.11 0.02 -0.00 -0.04 1.64 1.73 1waeA1 LEU 286 HG 0.37 -0.03 -0.16 -0.04 1.64 1.78 1waeA1 LEU 286 HD13 0.25 0.00 -0.14 -0.04 0.93 1.01 1waeA1 LEU 286 HD23 0.15 0.03 -0.19 -0.04 0.89 0.84 1waeA1 TYR 287 H 0.04 0.58 0.33 -0.55 8.29 8.69 1waeA1 TYR 287 HA -0.16 0.00 0.57 -0.75 4.56 4.22 1waeA1 TYR 287 HB2 -0.17 0.11 0.03 -0.04 3.06 2.99 1waeA1 TYR 287 HB3 -0.33 -0.02 0.03 -0.04 2.98 2.62 1waeA1 TYR 287 HD2 -0.87 -0.07 -0.11 -0.04 7.15 6.06 1waeA1 TYR 287 HE2 -0.36 -0.01 -0.09 -0.04 6.85 6.35 1waeA1 THR 288 H -0.66 0.16 0.10 -0.55 8.28 7.34 1waeA1 THR 288 HA -0.25 0.32 0.99 -0.75 4.39 4.68 1waeA1 THR 288 HB -0.29 -0.03 0.09 -0.04 4.32 4.05 1waeA1 THR 288 HG23 -0.09 0.03 -0.29 -0.04 1.22 0.83 1waeA1 PHE 289 H -0.02 0.48 0.22 -0.55 8.34 8.47 1waeA1 PHE 289 HA -0.21 0.06 0.37 -0.75 4.62 4.09 1waeA1 PHE 289 HB2 -0.02 0.06 -0.03 -0.04 3.15 3.11 1waeA1 PHE 289 HB3 0.03 0.03 -0.13 -0.04 3.06 2.95 1waeA1 PHE 289 HD2 -0.10 0.07 -0.07 -0.04 7.28 7.14 1waeA1 PHE 289 HE2 -0.62 0.01 -0.18 -0.04 7.38 6.55 1waeA1 PHE 289 HZ -0.09 -0.01 -0.21 -0.04 7.32 6.97 1waeA1 LYS 290 H 0.19 0.05 0.22 -0.55 8.42 8.32 1waeA1 LYS 290 HA 0.01 0.13 0.87 -0.75 4.32 4.57 1waeA1 LYS 290 HB2 0.02 0.03 0.04 -0.04 1.87 1.91 1waeA1 LYS 290 HB3 -0.05 -0.03 0.10 -0.04 1.79 1.77 1waeA1 LYS 290 HG2 -0.09 0.08 -0.20 -0.04 1.46 1.20 1waeA1 LYS 290 HG3 -0.14 0.11 -0.12 -0.04 1.46 1.27 1waeA1 LYS 290 HD2 -0.05 -0.02 -0.00 -0.04 1.69 1.58 1waeA1 LYS 290 HD3 -0.06 -0.02 0.00 -0.04 1.68 1.55 1waeA1 LYS 290 HE2 -0.07 -0.02 -0.01 -0.04 2.99 2.84 1waeA1 LYS 290 HE3 -0.12 0.01 -0.03 -0.04 2.99 2.81 1waeA1 GLN 291 H 0.28 0.05 0.15 -0.55 8.47 8.40 1waeA1 GLN 291 HA -0.05 0.23 0.80 -0.75 4.36 4.58 1waeA1 GLN 291 HB2 0.14 0.01 0.01 -0.04 2.15 2.27 1waeA1 GLN 291 HB3 -0.20 0.11 0.04 -0.04 2.02 1.92 1waeA1 GLN 291 HG2 -0.19 -0.07 -0.43 -0.04 2.40 1.67 1waeA1 GLN 291 HG3 -0.24 0.05 -0.05 -0.04 2.39 2.11 1waeA1 GLN 291 HE21 -1.25 0.17 0.13 -0.04 6.97 5.97 1waeA1 GLN 291 HE22 -0.54 0.02 -0.06 -0.04 7.69 7.07 1waeA1 PRO 292 HA 0.18 0.09 0.28 -0.51 4.44 4.48 1waeA1 PRO 292 HB2 0.14 0.07 -0.03 -0.04 2.28 2.43 1waeA1 PRO 292 HB3 0.13 -0.13 -0.49 -0.04 2.02 1.49 1waeA1 PRO 292 HG2 0.36 0.02 -0.14 -0.04 2.03 2.23 1waeA1 PRO 292 HG3 0.24 0.05 -0.38 -0.04 2.03 1.90 1waeA1 PRO 292 HD2 0.27 0.03 0.07 -0.04 3.68 4.00 1waeA1 PRO 292 HD3 0.12 0.27 -0.30 -0.04 3.65 3.70 1waeA1 GLY 293 H 0.13 0.80 0.36 -0.55 8.43 9.17 1waeA1 GLY 293 HA2 0.07 -0.02 0.33 -0.51 4.01 3.87 1waeA1 GLY 293 HA3 0.07 0.20 0.95 -0.51 4.01 4.71 1waeA1 VAL 294 H -0.06 0.23 0.19 -0.55 8.24 8.05 1waeA1 VAL 294 HA 0.08 0.33 1.09 -0.75 4.13 4.88 1waeA1 VAL 294 HB -0.04 -0.07 0.01 -0.04 2.12 1.98 1waeA1 VAL 294 HG13 -0.09 -0.01 -0.13 -0.04 0.97 0.70 1waeA1 VAL 294 HG23 -0.10 0.02 0.01 -0.04 0.95 0.84 1waeA1 TYR 295 H 0.27 0.51 0.37 -0.55 8.29 8.88 1waeA1 TYR 295 HA 0.12 0.25 0.85 -0.75 4.56 5.03 1waeA1 TYR 295 HB2 0.19 -0.06 0.01 -0.04 3.06 3.17 1waeA1 TYR 295 HB3 0.21 0.02 -0.10 -0.04 2.98 3.07 1waeA1 TYR 295 HD2 0.13 0.09 -0.33 -0.04 7.15 6.99 1waeA1 TYR 295 HE2 0.19 0.13 -0.36 -0.04 6.85 6.76 1waeA1 ALA 296 H 0.24 0.30 0.22 -0.55 8.40 8.61 1waeA1 ALA 296 HA 0.30 0.32 1.09 -0.75 4.34 5.29 1waeA1 ALA 296 HB3 0.14 -0.01 0.05 -0.04 1.41 1.55 1waeA1 TYR 297 H 0.32 0.49 0.02 -0.55 8.29 8.56 1waeA1 TYR 297 HA 0.12 0.24 0.91 -0.75 4.56 5.08 1waeA1 TYR 297 HB2 0.15 -0.01 -0.15 -0.04 3.06 3.01 1waeA1 TYR 297 HB3 0.15 -0.02 -0.03 -0.04 2.98 3.05 1waeA1 TYR 297 HD2 0.07 -0.01 -0.19 -0.04 7.15 6.97 1waeA1 TYR 297 HE2 0.04 -0.01 -0.24 -0.04 6.85 6.60 1waeA1 LEU 298 H -0.19 0.62 0.27 -0.55 8.37 8.53 1waeA1 LEU 298 HA 0.03 0.13 0.73 -0.75 4.35 4.48 1waeA1 LEU 298 HB2 -0.25 0.15 0.16 -0.04 1.64 1.66 1waeA1 LEU 298 HB3 -0.17 -0.02 -0.07 -0.04 1.64 1.33 1waeA1 LEU 298 HG -0.04 -0.04 -0.26 -0.04 1.64 1.27 1waeA1 LEU 298 HD13 -0.15 0.02 -0.36 -0.04 0.93 0.40 1waeA1 LEU 298 HD23 -0.25 -0.00 -0.12 -0.04 0.89 0.47 1waeA1 ASN 299 H -0.13 0.61 0.21 -0.55 8.53 8.67 1waeA1 ASN 299 HA -0.12 0.05 0.47 -0.75 4.76 4.41 1waeA1 ASN 299 HB2 0.03 0.02 0.01 -0.04 2.88 2.89 1waeA1 ASN 299 HB3 -0.12 0.13 0.16 -0.04 2.79 2.92 1waeA1 ASN 299 HD21 -0.01 0.06 -0.01 -0.04 7.03 7.03 1waeA1 ASN 299 HD22 -0.01 0.06 -0.06 -0.04 7.74 7.70 1waeA1 HIS 300 H -0.03 0.64 0.14 -0.55 8.41 8.61 1waeA1 HIS 300 HA -0.11 0.17 0.52 -0.75 4.63 4.46 1waeA1 HIS 300 HB2 -0.16 0.10 -0.01 -0.04 3.26 3.15 1waeA1 HIS 300 HB3 -0.11 0.00 0.08 -0.04 3.20 3.13 1waeA1 HIS 300 HD2 -0.89 0.02 -0.10 -0.04 6.97 5.96 1waeA1 HIS 300 HE1 -0.10 -0.02 0.00 -0.04 7.75 7.60 1waeA1 ASN 301 H -0.02 0.10 -0.48 -0.55 8.53 7.59 1waeA1 ASN 301 HA 0.03 0.19 0.65 -0.75 4.76 4.88 1waeA1 ASN 301 HB2 0.02 0.11 0.11 -0.04 2.88 3.07 1waeA1 ASN 301 HB3 -0.01 -0.01 0.15 -0.04 2.79 2.87 1waeA1 ASN 301 HD21 0.01 0.04 0.01 -0.04 7.03 7.05 1waeA1 ASN 301 HD22 0.02 0.07 0.02 -0.04 7.74 7.81 1waeA1 LEU 302 H -0.02 0.28 -0.12 -0.55 8.37 7.97 1waeA1 LEU 302 HA -0.03 0.15 0.32 -0.75 4.35 4.04 1waeA1 LEU 302 HB2 -0.02 0.01 0.03 -0.04 1.64 1.62 1waeA1 LEU 302 HB3 0.10 0.03 0.05 -0.04 1.64 1.78 1waeA1 LEU 302 HG -0.22 0.03 -0.03 -0.04 1.64 1.38 1waeA1 LEU 302 HD13 -0.05 0.01 -0.01 -0.04 0.93 0.84 1waeA1 LEU 302 HD23 -0.50 0.02 -0.06 -0.04 0.89 0.32 1waeA1 ILE 303 H 0.00 0.09 -0.28 -0.55 8.25 7.52 1waeA1 ILE 303 HA 0.03 0.11 0.61 -0.75 4.18 4.18 1waeA1 ILE 303 HB -0.01 -0.01 0.01 -0.04 1.89 1.85 1waeA1 ILE 303 HG12 -0.01 0.05 -0.00 -0.04 1.49 1.49 1waeA1 ILE 303 HG13 -0.00 -0.11 0.01 -0.04 1.21 1.07 1waeA1 ILE 303 HG23 -0.01 0.03 -0.10 -0.04 0.93 0.81 1waeA1 ILE 303 HD13 -0.01 0.03 -0.01 -0.04 0.88 0.85 1waeA1 GLU 304 H -0.02 0.12 -0.15 -0.55 8.60 7.99 1waeA1 GLU 304 HA -0.05 0.09 0.40 -0.75 4.29 3.97 1waeA1 GLU 304 HB2 -0.05 0.08 0.13 -0.04 2.09 2.21 1waeA1 GLU 304 HB3 -0.05 0.02 0.04 -0.04 1.99 1.95 1waeA1 GLU 304 HG2 -0.02 0.07 -0.01 -0.04 2.34 2.34 1waeA1 GLU 304 HG3 -0.01 -0.10 0.03 -0.04 2.34 2.21 1waeA1 ALA 305 H -0.09 0.38 -0.20 -0.55 8.40 7.95 1waeA1 ALA 305 HA -0.28 -0.04 0.50 -0.75 4.34 3.76 1waeA1 ALA 305 HB3 -0.33 0.06 0.07 -0.04 1.41 1.17 1waeA1 PHE 306 H 0.09 0.58 0.02 -0.55 8.34 8.47 1waeA1 PHE 306 HA -0.08 0.11 0.41 -0.75 4.62 4.30 1waeA1 PHE 306 HB2 -0.07 0.12 0.15 -0.04 3.15 3.30 1waeA1 PHE 306 HB3 -0.05 -0.01 -0.03 -0.04 3.06 2.92 1waeA1 PHE 306 HD2 -0.08 0.07 0.05 -0.04 7.28 7.28 1waeA1 PHE 306 HE2 -0.07 -0.01 -0.04 -0.04 7.38 7.21 1waeA1 PHE 306 HZ -0.04 -0.01 -0.05 -0.04 7.32 7.18 1waeA1 GLU 307 H 0.05 0.35 0.07 -0.55 8.60 8.52 1waeA1 GLU 307 HA 0.02 0.15 0.89 -0.75 4.29 4.60 1waeA1 GLU 307 HB2 -0.00 0.12 0.16 -0.04 2.09 2.33 1waeA1 GLU 307 HB3 -0.01 0.01 0.02 -0.04 1.99 1.96 1waeA1 GLU 307 HG2 0.03 -0.07 0.01 -0.04 2.34 2.27 1waeA1 GLU 307 HG3 -0.00 -0.04 0.03 -0.04 2.34 2.29 1waeA1 LEU 308 H -0.05 0.23 -0.08 -0.55 8.37 7.93 1waeA1 LEU 308 HA -0.08 0.23 0.78 -0.75 4.35 4.53 1waeA1 LEU 308 HB2 -0.07 0.08 0.16 -0.04 1.64 1.77 1waeA1 LEU 308 HB3 -0.08 -0.15 0.04 -0.04 1.64 1.41 1waeA1 LEU 308 HG -0.05 -0.02 -0.15 -0.04 1.64 1.38 1waeA1 LEU 308 HD13 -0.05 -0.01 -0.16 -0.04 0.93 0.66 1waeA1 LEU 308 HD23 -0.08 0.06 -0.22 -0.04 0.89 0.61 1waeA1 GLY 309 H -0.12 0.19 -0.11 -0.55 8.43 7.84 1waeA1 GLY 309 HA2 -0.14 -0.05 0.33 -0.51 4.01 3.64 1waeA1 GLY 309 HA3 -0.10 0.11 0.96 -0.51 4.01 4.48 1waeA1 ALA 310 H -0.25 0.39 0.31 -0.55 8.40 8.30 1waeA1 ALA 310 HA -0.87 0.03 0.49 -0.75 4.34 3.23 1waeA1 ALA 310 HB3 -0.25 -0.04 -0.07 -0.04 1.41 1.01 1waeA1 ALA 311 H -0.74 0.53 0.28 -0.55 8.40 7.92 1waeA1 ALA 311 HA -0.32 0.10 0.83 -0.75 4.34 4.21 1waeA1 ALA 311 HB3 -0.41 0.01 -0.15 -0.04 1.41 0.82 1waeA1 GLY 312 H 0.19 0.73 0.35 -0.55 8.43 9.16 1waeA1 GLY 312 HA2 -0.09 0.10 0.68 -0.51 4.01 4.20 1waeA1 GLY 312 HA3 0.21 0.04 0.42 -0.51 4.01 4.17 1waeA1 HIS 313 H 0.10 0.83 0.43 -0.55 8.41 9.22 1waeA1 HIS 313 HA 0.12 0.23 1.12 -0.75 4.63 5.35 1waeA1 HIS 313 HB2 0.05 0.01 0.27 -0.04 3.26 3.55 1waeA1 HIS 313 HB3 0.07 0.00 0.10 -0.04 3.20 3.32 1waeA1 HIS 313 HD2 0.06 0.18 -0.05 -0.04 6.97 7.11 1waeA1 HIS 313 HE1 0.03 -0.01 -0.03 -0.04 7.75 7.69 1waeA1 ILE 314 H 0.23 0.46 0.24 -0.55 8.25 8.63 1waeA1 ILE 314 HA 0.04 0.29 0.70 -0.75 4.18 4.47 1waeA1 ILE 314 HB 0.16 -0.07 -0.03 -0.04 1.89 1.92 1waeA1 ILE 314 HG12 -0.01 0.09 -0.13 -0.04 1.49 1.40 1waeA1 ILE 314 HG13 0.17 -0.10 -0.45 -0.04 1.21 0.79 1waeA1 ILE 314 HG23 -0.06 -0.00 -0.41 -0.04 0.93 0.41 1waeA1 ILE 314 HD13 0.14 -0.01 -0.21 -0.04 0.88 0.76 1waeA1 LYS 315 H 0.02 0.71 0.17 -0.55 8.42 8.77 1waeA1 LYS 315 HA 0.06 0.21 0.91 -0.75 4.32 4.74 1waeA1 LYS 315 HB2 0.04 -0.04 0.02 -0.04 1.87 1.85 1waeA1 LYS 315 HB3 0.03 0.04 0.15 -0.04 1.79 1.97 1waeA1 LYS 315 HG2 0.03 -0.03 -0.19 -0.04 1.46 1.23 1waeA1 LYS 315 HG3 0.03 -0.00 -0.03 -0.04 1.46 1.42 1waeA1 LYS 315 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.63 1waeA1 LYS 315 HD3 0.03 0.02 -0.05 -0.04 1.68 1.65 1waeA1 LYS 315 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.93 1waeA1 LYS 315 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.90 1waeA1 VAL 316 H 0.07 0.85 0.37 -0.55 8.24 8.98 1waeA1 VAL 316 HA -0.10 0.33 0.92 -0.75 4.13 4.52 1waeA1 VAL 316 HB 0.15 -0.02 0.04 -0.04 2.12 2.24 1waeA1 VAL 316 HG13 -0.15 -0.02 -0.40 -0.04 0.97 0.37 1waeA1 VAL 316 HG23 -0.68 0.02 -0.37 -0.04 0.95 -0.13 1waeA1 GLU 317 H -0.00 0.47 0.39 -0.55 8.60 8.91 1waeA1 GLU 317 HA 0.05 0.13 0.82 -0.75 4.29 4.54 1waeA1 GLU 317 HB2 0.03 0.01 0.15 -0.04 2.09 2.23 1waeA1 GLU 317 HB3 0.04 -0.02 0.10 -0.04 1.99 2.07 1waeA1 GLU 317 HG2 0.02 0.06 -0.01 -0.04 2.34 2.37 1waeA1 GLU 317 HG3 0.03 0.01 0.02 -0.04 2.34 2.36 1waeA1 GLY 318 H 0.07 0.23 0.23 -0.55 8.43 8.40 1waeA1 GLY 318 HA2 0.06 0.04 0.28 -0.51 4.01 3.88 1waeA1 GLY 318 HA3 0.07 0.14 0.84 -0.51 4.01 4.55 1waeA1 LYS 319 H 0.07 0.17 0.13 -0.55 8.42 8.24 1waeA1 LYS 319 HA 0.12 0.12 0.83 -0.75 4.32 4.64 1waeA1 LYS 319 HB2 0.07 -0.02 0.05 -0.04 1.87 1.93 1waeA1 LYS 319 HB3 0.05 -0.01 0.13 -0.04 1.79 1.93 1waeA1 LYS 319 HG2 0.09 0.20 -0.39 -0.04 1.46 1.31 1waeA1 LYS 319 HG3 0.10 -0.04 0.04 -0.04 1.46 1.52 1waeA1 LYS 319 HD2 0.04 -0.02 -0.01 -0.04 1.69 1.65 1waeA1 LYS 319 HD3 0.05 0.01 -0.01 -0.04 1.68 1.69 1waeA1 LYS 319 HE2 0.04 -0.01 0.01 -0.04 2.99 2.99 1waeA1 LYS 319 HE3 0.06 0.00 0.02 -0.04 2.99 3.02 1waeA1 TRP 320 H 0.29 0.10 0.20 -0.55 7.97 8.02 1waeA1 TRP 320 HA 0.05 0.09 0.49 -0.75 4.62 4.50 1waeA1 TRP 320 HB2 0.03 0.04 0.13 -0.04 3.23 3.38 1waeA1 TRP 320 HB3 0.02 -0.03 0.11 -0.04 3.23 3.29 1waeA1 TRP 320 HD1 0.02 -0.11 -0.29 -0.04 7.22 6.80 1waeA1 TRP 320 HE1 0.02 0.41 0.03 -0.04 10.20 10.62 1waeA1 TRP 320 HE3 0.03 0.03 0.03 -0.04 7.59 7.64 1waeA1 TRP 320 HZ2 0.02 -0.01 -0.13 -0.04 7.44 7.28 1waeA1 TRP 320 HZ3 -0.00 0.10 0.01 -0.04 7.13 7.20 1waeA1 TRP 320 HH2 0.01 -0.01 -0.03 -0.04 7.19 7.12 1waeA1 ASN 321 H -1.19 0.21 0.21 -0.55 8.53 7.21 1waeA1 ASN 321 HA -0.11 0.13 0.87 -0.75 4.76 4.90 1waeA1 ASN 321 HB2 -0.24 0.23 0.15 -0.04 2.88 2.98 1waeA1 ASN 321 HB3 -0.41 -0.02 0.28 -0.04 2.79 2.60 1waeA1 ASN 321 HD21 -0.06 -0.01 0.03 -0.04 7.03 6.95 1waeA1 ASN 321 HD22 -0.09 0.16 0.08 -0.04 7.74 7.84 1waeA1 ASP 322 H 0.07 0.22 0.14 -0.55 8.40 8.27 1waeA1 ASP 322 HA 0.25 0.39 0.30 -0.75 4.63 4.82 1waeA1 ASP 322 HB2 0.14 -0.02 0.09 -0.04 2.71 2.88 1waeA1 ASP 322 HB3 0.13 0.02 -0.03 -0.04 2.70 2.78 1waeA1 ASP 323 H -0.01 0.01 -0.21 -0.55 8.40 7.64 1waeA1 ASP 323 HA 0.01 0.11 0.47 -0.75 4.63 4.46 1waeA1 ASP 323 HB2 -0.00 -0.02 0.07 -0.04 2.71 2.71 1waeA1 ASP 323 HB3 -0.03 -0.05 0.05 -0.04 2.70 2.63 1waeA1 LEU 324 H -0.10 0.00 -0.19 -0.55 8.37 7.53 1waeA1 LEU 324 HA -0.04 0.04 0.41 -0.75 4.35 4.01 1waeA1 LEU 324 HB2 -0.26 0.10 0.16 -0.04 1.64 1.61 1waeA1 LEU 324 HB3 -0.12 0.01 0.00 -0.04 1.64 1.49 1waeA1 LEU 324 HG -0.10 -0.10 0.04 -0.04 1.64 1.44 1waeA1 LEU 324 HD13 -0.11 0.01 0.01 -0.04 0.93 0.80 1waeA1 LEU 324 HD23 -0.05 0.00 -0.01 -0.04 0.89 0.80 1waeA1 MET 325 H -0.10 0.49 -0.03 -0.55 8.47 8.29 1waeA1 MET 325 HA 0.11 0.12 0.55 -0.75 4.52 4.54 1waeA1 MET 325 HB2 0.08 0.09 -0.17 -0.04 2.15 2.11 1waeA1 MET 325 HB3 0.15 -0.05 -0.02 -0.04 2.03 2.06 1waeA1 MET 325 HG2 0.42 -0.06 -0.38 -0.04 2.63 2.57 1waeA1 MET 325 HG3 0.19 0.01 -0.02 -0.04 2.56 2.70 1waeA1 MET 325 HE3 0.12 0.01 -0.02 -0.04 2.10 2.17 1waeA1 LYS 326 H 0.15 0.23 0.09 -0.55 8.42 8.33 1waeA1 LYS 326 HA 0.29 0.11 0.92 -0.75 4.32 4.88 1waeA1 LYS 326 HB2 0.16 0.17 -0.13 -0.04 1.87 2.02 1waeA1 LYS 326 HB3 0.10 -0.02 0.00 -0.04 1.79 1.83 1waeA1 LYS 326 HG2 0.07 0.05 -0.49 -0.04 1.46 1.04 1waeA1 LYS 326 HG3 0.11 -0.04 -0.01 -0.04 1.46 1.49 1waeA1 LYS 326 HD2 0.09 -0.04 -0.06 -0.04 1.69 1.64 1waeA1 LYS 326 HD3 0.06 -0.02 -0.09 -0.04 1.68 1.60 1waeA1 LYS 326 HE2 0.04 0.06 -0.05 -0.04 2.99 3.00 1waeA1 LYS 326 HE3 0.05 -0.01 -0.02 -0.04 2.99 2.97 1waeA1 GLN 327 H 0.05 0.17 0.07 -0.55 8.47 8.21 1waeA1 GLN 327 HA 0.03 0.06 0.60 -0.75 4.36 4.30 1waeA1 GLN 327 HB2 -0.05 0.02 0.06 -0.04 2.15 2.14 1waeA1 GLN 327 HB3 -0.05 0.01 0.14 -0.04 2.02 2.07 1waeA1 GLN 327 HG2 -0.02 -0.03 -0.42 -0.04 2.40 1.88 1waeA1 GLN 327 HG3 -0.01 0.04 -0.13 -0.04 2.39 2.24 1waeA1 GLN 327 HE21 -0.05 0.01 0.02 -0.04 6.97 6.91 1waeA1 GLN 327 HE22 -0.03 0.04 -0.02 -0.04 7.69 7.63 1waeA1 ILE 328 H 0.03 0.17 0.13 -0.55 8.25 8.03 1waeA1 ILE 328 HA 0.02 0.11 0.50 -0.75 4.18 4.06 1waeA1 ILE 328 HB 0.02 -0.03 0.14 -0.04 1.89 1.97 1waeA1 ILE 328 HG12 0.04 0.14 0.02 -0.04 1.49 1.65 1waeA1 ILE 328 HG13 0.03 -0.01 0.03 -0.04 1.21 1.22 1waeA1 ILE 328 HG23 0.02 -0.00 -0.08 -0.04 0.93 0.82 1waeA1 ILE 328 HD13 0.04 -0.00 -0.08 -0.04 0.88 0.80 1waeA1 LYS 329 H 0.01 0.12 -0.00 -0.55 8.42 7.98 1waeA1 LYS 329 HA -0.00 0.14 0.81 -0.75 4.32 4.51 1waeA1 LYS 329 HB2 0.00 -0.04 0.11 -0.04 1.87 1.91 1waeA1 LYS 329 HB3 0.00 0.09 0.01 -0.04 1.79 1.86 1waeA1 LYS 329 HG2 0.00 0.15 -0.16 -0.04 1.46 1.42 1waeA1 LYS 329 HG3 0.01 -0.10 -0.25 -0.04 1.46 1.07 1waeA1 LYS 329 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 1waeA1 LYS 329 HD3 0.00 0.03 -0.02 -0.04 1.68 1.65 1waeA1 LYS 329 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1waeA1 LYS 329 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.89 1waeA1 ALA 330 H -0.01 0.11 -0.01 -0.55 8.40 7.94 1waeA1 ALA 330 HA -0.02 0.02 0.30 -0.75 4.34 3.89 1waeA1 ALA 330 HB3 -0.02 0.01 0.06 -0.04 1.41 1.41 1waeA1 PRO 331 HA -0.01 0.05 0.50 -0.51 4.44 4.47 1waeA1 PRO 331 HB2 -0.01 -0.00 0.06 -0.04 2.28 2.28 1waeA1 PRO 331 HB3 -0.01 0.02 0.08 -0.04 2.02 2.06 1waeA1 PRO 331 HG2 -0.02 0.02 0.09 -0.04 2.03 2.08 1waeA1 PRO 331 HG3 -0.01 0.05 0.10 -0.04 2.03 2.12 1waeA1 PRO 331 HD2 -0.02 0.07 0.20 -0.04 3.68 3.89 1waeA1 PRO 331 HD3 -0.02 0.09 0.20 -0.04 3.65 3.88 1waeA1 ALA 332 H -0.01 0.28 0.24 -0.55 8.40 8.37 1waeA1 ALA 332 HA -0.01 0.08 0.63 -0.75 4.34 4.29 1waeA1 ALA 332 HB3 -0.01 0.02 -0.10 -0.04 1.41 1.28 1waeA1 PRO 333 HA -0.01 -0.02 0.42 -0.51 4.44 4.33 1waeA1 PRO 333 HB2 -0.00 0.02 -0.06 -0.04 2.28 2.19 1waeA1 PRO 333 HB3 -0.00 0.02 0.04 -0.04 2.02 2.04 1waeA1 PRO 333 HG2 -0.00 0.03 0.05 -0.04 2.03 2.07 1waeA1 PRO 333 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 1waeA1 PRO 333 HD2 -0.01 0.12 0.18 -0.04 3.68 3.93 1waeA1 PRO 333 HD3 -0.01 0.14 0.17 -0.04 3.65 3.91 1waeA1 ILE 334 H -0.00 0.06 0.16 -0.55 8.25 7.92 1waeA1 ILE 334 HA -0.00 0.20 0.58 -0.75 4.18 4.21 1waeA1 ILE 334 HB -0.00 -0.06 0.21 -0.04 1.89 1.99 1waeA1 ILE 334 HG12 -0.00 0.05 0.05 -0.04 1.49 1.54 1waeA1 ILE 334 HG13 -0.00 -0.01 0.09 -0.04 1.21 1.25 1waeA1 ILE 334 HG23 -0.00 -0.01 -0.12 -0.04 0.93 0.75 1waeA1 ILE 334 HD13 -0.00 -0.01 0.04 -0.04 0.88 0.87 1waeA1 PRO 335 HA -0.00 0.09 0.30 -0.51 4.44 4.31 1waeA1 PRO 335 HB2 -0.00 0.00 0.05 -0.04 2.28 2.29 1waeA1 PRO 335 HB3 -0.00 0.01 0.06 -0.04 2.02 2.06 1waeA1 PRO 335 HG2 -0.00 0.01 0.07 -0.04 2.03 2.07 1waeA1 PRO 335 HG3 -0.00 0.04 0.05 -0.04 2.03 2.08 1waeA1 PRO 335 HD2 -0.00 0.04 0.22 -0.04 3.68 3.90 1waeA1 PRO 335 HD3 -0.00 0.56 0.29 -0.04 3.65 4.45