============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. TRP 2 1.040 5.968 21.490 -16.986 -99.200 -91.000 TRP6 2 1.020 5.363 19.261 -17.526 -99.200 -91.000 HIS 16 0.900 -2.411 -13.717 -12.481 -99.200 -91.000 HIS 19 0.900 -3.575 -10.670 -14.980 -99.200 -91.000 TRP 32 1.040 10.093 -2.567 -19.038 -99.200 -91.000 TRP6 32 1.020 10.724 -4.759 -18.399 -99.200 -91.000 HIS 36 0.900 15.206 1.782 -14.756 -99.200 -91.000 TYR 50 0.840 10.880 5.445 -6.924 -99.200 -91.000 TYR 67 0.840 -5.544 15.089 -17.554 -99.200 -91.000 PHE 84 1.000 5.053 19.902 -12.117 -99.200 -91.000 PHE 90 1.000 3.076 5.618 -11.756 -99.200 -91.000 HIS 96 0.900 6.950 -13.368 -7.035 -99.200 -91.000 PHE 123 1.000 -12.891 -9.551 -12.123 -99.200 -91.000 HIS 131 0.900 -1.932 -9.516 -6.862 -99.200 -91.000 PHE 132 1.000 -11.249 -6.439 -4.161 -99.200 -91.000 TYR 162 0.840 -16.787 -1.267 -17.177 -99.200 -91.000 PHE 168 1.000 -13.972 -9.757 -7.259 -99.200 -91.000 TRP 173 1.040 -11.889 -1.065 -1.079 -99.200 -91.000 TRP6 173 1.020 -10.988 -3.244 -0.931 -99.200 -91.000 HIS 186 0.900 0.691 -3.615 -29.121 -99.200 -91.000 TYR 200 0.840 -11.949 7.862 -10.290 -99.200 -91.000 TYR 205 0.840 -3.606 18.641 5.740 -99.200 -91.000 PHE 220 1.000 21.552 1.782 -0.773 -99.200 -91.000 PHE 229 1.000 39.455 5.195 7.041 -99.200 -91.000 PHE 246 1.000 12.904 13.035 8.555 -99.200 -91.000 TYR 268 0.840 17.195 -4.269 18.467 -99.200 -91.000 PHE 272 1.000 20.540 9.677 19.338 -99.200 -91.000 PHE 280 1.000 12.738 12.906 -2.611 -99.200 -91.000 PHE 285 1.000 14.959 17.310 -5.026 -99.200 -91.000 TYR 299 0.840 27.788 14.098 8.409 -99.200 -91.000 TRP 326 1.040 12.057 -4.582 23.690 -99.200 -91.000 TRP6 326 1.020 13.653 -6.127 22.846 -99.200 -91.000 TYR 332 0.840 -8.246 -9.307 17.194 -99.200 -91.000 TRP 388 1.040 4.857 6.713 12.757 -99.200 -91.000 TRP6 388 1.020 5.492 4.483 12.302 -99.200 -91.000 TRP 404 1.040 5.592 -16.518 8.247 -99.200 -91.000 TRP6 404 1.020 4.629 -16.318 10.389 -99.200 -91.000 TRP 409 1.040 -7.747 -4.448 9.222 -99.200 -91.000 TRP6 409 1.020 -8.028 -2.298 10.170 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pmdA1 ALA 2 HA -0.01 -0.05 0.15 -0.75 4.34 3.67 2pmdA1 ALA 2 HB3 0.01 -0.03 0.06 -0.04 1.41 1.40 2pmdA1 TRP 3 H 0.14 0.06 0.11 -0.55 7.97 7.73 2pmdA1 TRP 3 HA -0.16 0.17 0.73 -0.75 4.62 4.61 2pmdA1 TRP 3 HB2 -0.07 -0.06 0.07 -0.04 3.23 3.12 2pmdA1 TRP 3 HB3 -0.28 0.09 -0.02 -0.04 3.23 2.96 2pmdA1 TRP 3 HD1 0.02 0.13 -0.21 -0.04 7.22 7.13 2pmdA1 TRP 3 HE1 0.13 0.38 -0.32 -0.04 10.20 10.35 2pmdA1 TRP 3 HE3 0.11 0.02 -0.12 -0.04 7.59 7.55 2pmdA1 TRP 3 HZ2 0.12 -0.04 -0.45 -0.04 7.44 7.03 2pmdA1 TRP 3 HZ3 0.15 0.15 -0.54 -0.04 7.13 6.85 2pmdA1 TRP 3 HH2 0.12 0.01 -0.60 -0.04 7.19 6.68 2pmdA1 PRO 4 HA -0.07 0.09 0.59 -0.51 4.44 4.53 2pmdA1 PRO 4 HB2 -0.14 0.00 -0.08 -0.04 2.28 2.02 2pmdA1 PRO 4 HB3 -0.12 0.06 0.03 -0.04 2.02 1.95 2pmdA1 PRO 4 HG2 -0.91 -0.03 0.07 -0.04 2.03 1.12 2pmdA1 PRO 4 HG3 -0.37 0.07 0.03 -0.04 2.03 1.72 2pmdA1 PRO 4 HD2 -1.07 0.05 0.21 -0.04 3.68 2.82 2pmdA1 PRO 4 HD3 -0.23 0.22 0.15 -0.04 3.65 3.75 2pmdA1 LYS 5 H -0.04 0.15 0.07 -0.55 8.42 8.05 2pmdA1 LYS 5 HA 0.02 0.15 0.63 -0.75 4.32 4.36 2pmdA1 LYS 5 HB2 -0.04 -0.03 0.22 -0.04 1.87 1.98 2pmdA1 LYS 5 HB3 -0.00 0.03 0.14 -0.04 1.79 1.91 2pmdA1 LYS 5 HG2 0.02 0.02 -0.02 -0.04 1.46 1.44 2pmdA1 LYS 5 HG3 -0.00 0.01 0.00 -0.04 1.46 1.43 2pmdA1 LYS 5 HD2 -0.01 0.00 0.02 -0.04 1.69 1.66 2pmdA1 LYS 5 HD3 -0.03 -0.02 0.05 -0.04 1.68 1.64 2pmdA1 LYS 5 HE2 -0.03 -0.02 0.02 -0.04 2.99 2.92 2pmdA1 LYS 5 HE3 -0.04 0.01 0.04 -0.04 2.99 2.96 2pmdA1 VAL 6 H -0.02 0.35 -0.24 -0.55 8.24 7.77 2pmdA1 VAL 6 HA 0.23 0.11 0.60 -0.75 4.13 4.32 2pmdA1 VAL 6 HB 0.01 -0.06 -0.07 -0.04 2.12 1.96 2pmdA1 VAL 6 HG13 0.06 0.05 -0.12 -0.04 0.97 0.91 2pmdA1 VAL 6 HG23 -0.01 0.07 0.09 -0.04 0.95 1.06 2pmdA1 GLN 7 H -0.17 0.10 0.10 -0.55 8.47 7.95 2pmdA1 GLN 7 HA -0.31 0.14 0.69 -0.75 4.36 4.12 2pmdA1 GLN 7 HB2 -1.72 0.14 0.01 -0.04 2.15 0.54 2pmdA1 GLN 7 HB3 -1.66 -0.06 0.01 -0.04 2.02 0.27 2pmdA1 GLN 7 HG2 -0.52 -0.12 0.03 -0.04 2.40 1.75 2pmdA1 GLN 7 HG3 -0.41 0.02 -0.10 -0.04 2.39 1.85 2pmdA1 GLN 7 HE21 -0.25 0.14 -0.16 -0.04 6.97 6.66 2pmdA1 GLN 7 HE22 -0.48 0.49 -0.17 -0.04 7.69 7.48 2pmdA1 PRO 8 HA -0.07 0.11 0.17 -0.51 4.44 4.14 2pmdA1 PRO 8 HB2 -0.01 -0.04 -0.36 -0.04 2.28 1.83 2pmdA1 PRO 8 HB3 -0.04 -0.02 -0.32 -0.04 2.02 1.60 2pmdA1 PRO 8 HG2 0.16 -0.07 -0.05 -0.04 2.03 2.02 2pmdA1 PRO 8 HG3 0.03 0.06 -0.09 -0.04 2.03 1.99 2pmdA1 PRO 8 HD2 -0.33 0.16 0.04 -0.04 3.68 3.52 2pmdA1 PRO 8 HD3 -0.12 0.12 0.13 -0.04 3.65 3.74 2pmdA1 GLU 9 H -0.09 0.41 0.31 -0.55 8.60 8.68 2pmdA1 GLU 9 HA -0.11 0.40 0.97 -0.75 4.29 4.81 2pmdA1 GLU 9 HB2 -0.08 0.02 0.19 -0.04 2.09 2.17 2pmdA1 GLU 9 HB3 -0.09 0.00 0.03 -0.04 1.99 1.89 2pmdA1 GLU 9 HG2 -0.10 0.10 0.19 -0.04 2.34 2.49 2pmdA1 GLU 9 HG3 -0.09 0.01 -0.19 -0.04 2.34 2.02 2pmdA1 VAL 10 H -0.09 0.07 0.09 -0.55 8.24 7.76 2pmdA1 VAL 10 HA -0.07 0.18 0.62 -0.75 4.13 4.11 2pmdA1 VAL 10 HB -0.08 0.14 -0.17 -0.04 2.12 1.97 2pmdA1 VAL 10 HG13 -0.14 -0.02 -0.04 -0.04 0.97 0.73 2pmdA1 VAL 10 HG23 -0.08 0.04 -0.14 -0.04 0.95 0.73 2pmdA1 ASN 11 H -0.06 0.31 0.19 -0.55 8.53 8.43 2pmdA1 ASN 11 HA -0.11 0.14 1.01 -0.75 4.76 5.04 2pmdA1 ASN 11 HB2 -0.02 0.31 0.09 -0.04 2.88 3.21 2pmdA1 ASN 11 HB3 -0.01 -0.05 -0.21 -0.04 2.79 2.49 2pmdA1 ASN 11 HD21 0.04 0.18 -0.12 -0.04 7.03 7.09 2pmdA1 ASN 11 HD22 0.00 0.24 -0.08 -0.04 7.74 7.86 2pmdA1 ILE 12 H -0.25 0.65 0.26 -0.55 8.25 8.36 2pmdA1 ILE 12 HA -0.08 0.27 0.99 -0.75 4.18 4.61 2pmdA1 ILE 12 HB -0.63 0.06 0.13 -0.04 1.89 1.41 2pmdA1 ILE 12 HG12 -0.11 0.05 -0.20 -0.04 1.49 1.19 2pmdA1 ILE 12 HG13 -0.22 -0.12 -0.61 -0.04 1.21 0.22 2pmdA1 ILE 12 HG23 0.04 -0.02 -0.30 -0.04 0.93 0.60 2pmdA1 ILE 12 HD13 -0.27 0.02 -0.15 -0.04 0.88 0.43 2pmdA1 GLY 13 H -0.00 0.55 0.37 -0.55 8.43 8.79 2pmdA1 GLY 13 HA2 0.05 0.19 1.08 -0.51 4.01 4.81 2pmdA1 GLY 13 HA3 0.01 0.03 0.34 -0.51 4.01 3.88 2pmdA1 VAL 14 H 0.06 0.84 0.46 -0.55 8.24 9.04 2pmdA1 VAL 14 HA 0.05 0.21 1.07 -0.75 4.13 4.70 2pmdA1 VAL 14 HB 0.00 -0.11 0.13 -0.04 2.12 2.10 2pmdA1 VAL 14 HG13 -0.01 -0.03 -0.13 -0.04 0.97 0.76 2pmdA1 VAL 14 HG23 0.13 0.03 -0.15 -0.04 0.95 0.91 2pmdA1 VAL 15 H 0.01 0.85 0.38 -0.55 8.24 8.93 2pmdA1 VAL 15 HA -0.09 0.10 1.00 -0.75 4.13 4.38 2pmdA1 VAL 15 HB -0.31 -0.05 0.01 -0.04 2.12 1.73 2pmdA1 VAL 15 HG13 -0.06 0.04 -0.17 -0.04 0.97 0.74 2pmdA1 VAL 15 HG23 0.02 0.03 -0.07 -0.04 0.95 0.89 2pmdA1 GLY 16 H -0.04 0.27 0.12 -0.55 8.43 8.23 2pmdA1 GLY 16 HA2 0.16 0.20 0.73 -0.51 4.01 4.60 2pmdA1 GLY 16 HA3 0.08 -0.12 0.31 -0.51 4.01 3.77 2pmdA1 HIS 17 H 0.23 0.24 0.07 -0.55 8.41 8.40 2pmdA1 HIS 17 HA -0.00 0.01 0.33 -0.75 4.63 4.21 2pmdA1 HIS 17 HB2 -0.29 -0.03 -0.03 -0.04 3.26 2.87 2pmdA1 HIS 17 HB3 -0.96 0.01 0.07 -0.04 3.20 2.28 2pmdA1 HIS 17 HD2 -0.21 0.16 -0.49 -0.04 6.97 6.38 2pmdA1 HIS 17 HE1 -0.03 0.04 0.02 -0.04 7.75 7.74 2pmdA1 VAL 18 H 0.11 0.07 0.18 -0.55 8.24 8.05 2pmdA1 VAL 18 HA 0.04 -0.04 0.44 -0.75 4.13 3.81 2pmdA1 VAL 18 HB -0.05 0.01 0.11 -0.04 2.12 2.16 2pmdA1 VAL 18 HG13 0.00 -0.01 0.10 -0.04 0.97 1.02 2pmdA1 VAL 18 HG23 -0.02 -0.01 -0.14 -0.04 0.95 0.74 2pmdA1 ASP 19 H 0.02 -0.08 0.26 -0.55 8.40 8.05 2pmdA1 ASP 19 HA 0.04 -0.07 0.32 -0.75 4.63 4.16 2pmdA1 ASP 19 HB2 -0.02 0.46 0.64 -0.04 2.71 3.76 2pmdA1 ASP 19 HB3 0.03 -0.03 0.27 -0.04 2.70 2.93 2pmdA1 HIS 20 H 0.08 0.07 0.11 -0.55 8.41 8.13 2pmdA1 HIS 20 HA -0.07 0.26 0.89 -0.75 4.63 4.96 2pmdA1 HIS 20 HB2 -0.00 0.04 -0.08 -0.04 3.26 3.18 2pmdA1 HIS 20 HB3 -0.02 -0.07 -0.27 -0.04 3.20 2.80 2pmdA1 HIS 20 HD2 -0.29 0.20 -0.53 -0.04 6.97 6.30 2pmdA1 HIS 20 HE1 0.01 -0.00 0.04 -0.04 7.75 7.75 2pmdA1 GLY 21 H 0.05 -0.07 0.05 -0.55 8.43 7.91 2pmdA1 GLY 21 HA2 0.01 0.04 0.19 -0.51 4.01 3.74 2pmdA1 GLY 21 HA3 0.00 0.26 0.82 -0.51 4.01 4.58 2pmdA1 LYS 22 H -0.00 0.11 0.03 -0.55 8.42 8.01 2pmdA1 LYS 22 HA -0.06 0.14 0.23 -0.75 4.32 3.88 2pmdA1 LYS 22 HB2 -0.09 -0.13 0.14 -0.04 1.87 1.75 2pmdA1 LYS 22 HB3 -0.06 0.17 -0.03 -0.04 1.79 1.83 2pmdA1 LYS 22 HG2 0.01 0.04 -0.11 -0.04 1.46 1.36 2pmdA1 LYS 22 HG3 0.01 -0.19 0.10 -0.04 1.46 1.34 2pmdA1 LYS 22 HD2 -0.02 0.12 0.08 -0.04 1.69 1.83 2pmdA1 LYS 22 HD3 0.02 0.33 0.26 -0.04 1.68 2.25 2pmdA1 LYS 22 HE2 0.01 0.30 0.15 -0.04 2.99 3.42 2pmdA1 LYS 22 HE3 -0.01 -0.20 0.11 -0.04 2.99 2.85 2pmdA1 THR 23 H -0.19 0.10 -0.01 -0.55 8.28 7.62 2pmdA1 THR 23 HA -0.45 0.05 0.33 -0.75 4.39 3.58 2pmdA1 THR 23 HB -0.59 0.05 -0.01 -0.04 4.32 3.73 2pmdA1 THR 23 HG23 -1.99 -0.01 -0.03 -0.04 1.22 -0.86 2pmdA1 THR 24 H -0.13 0.06 -0.34 -0.55 8.28 7.31 2pmdA1 THR 24 HA 0.14 0.18 0.53 -0.75 4.39 4.48 2pmdA1 THR 24 HB 0.02 -0.00 0.01 -0.04 4.32 4.31 2pmdA1 THR 24 HG23 0.06 0.00 -0.26 -0.04 1.22 0.98 2pmdA1 LEU 25 H -0.09 0.63 0.00 -0.55 8.37 8.36 2pmdA1 LEU 25 HA -0.07 -0.01 0.45 -0.75 4.35 3.97 2pmdA1 LEU 25 HB2 -0.06 -0.11 -0.03 -0.04 1.64 1.40 2pmdA1 LEU 25 HB3 -0.09 0.10 0.01 -0.04 1.64 1.62 2pmdA1 LEU 25 HG -0.14 0.08 -0.40 -0.04 1.64 1.13 2pmdA1 LEU 25 HD13 -0.06 -0.02 -0.06 -0.04 0.93 0.75 2pmdA1 LEU 25 HD23 -0.04 -0.00 -0.19 -0.04 0.89 0.62 2pmdA1 VAL 26 H -0.20 0.56 -0.07 -0.55 8.24 7.98 2pmdA1 VAL 26 HA -0.49 0.09 0.36 -0.75 4.13 3.33 2pmdA1 VAL 26 HB -0.26 0.02 0.01 -0.04 2.12 1.86 2pmdA1 VAL 26 HG13 -0.28 0.01 -0.15 -0.04 0.97 0.50 2pmdA1 VAL 26 HG23 -0.19 0.05 -0.11 -0.04 0.95 0.66 2pmdA1 GLN 27 H -0.14 0.13 -0.53 -0.55 8.47 7.38 2pmdA1 GLN 27 HA -0.04 0.09 0.55 -0.75 4.36 4.21 2pmdA1 GLN 27 HB2 0.12 0.03 0.15 -0.04 2.15 2.41 2pmdA1 GLN 27 HB3 0.13 0.13 0.09 -0.04 2.02 2.33 2pmdA1 GLN 27 HG2 0.10 -0.02 -0.25 -0.04 2.40 2.20 2pmdA1 GLN 27 HG3 0.20 -0.08 -0.58 -0.04 2.39 1.89 2pmdA1 GLN 27 HE21 -0.05 -0.02 -0.09 -0.04 6.97 6.77 2pmdA1 GLN 27 HE22 0.09 0.04 -0.20 -0.04 7.69 7.59 2pmdA1 ALA 28 H -0.05 0.36 -0.10 -0.55 8.40 8.06 2pmdA1 ALA 28 HA -0.00 0.07 0.38 -0.75 4.34 4.04 2pmdA1 ALA 28 HB3 -0.03 0.02 0.15 -0.04 1.41 1.51 2pmdA1 ILE 29 H -0.14 0.16 -0.72 -0.55 8.25 7.00 2pmdA1 ILE 29 HA -0.03 0.15 0.75 -0.75 4.18 4.30 2pmdA1 ILE 29 HB -0.38 -0.01 0.04 -0.04 1.89 1.50 2pmdA1 ILE 29 HG12 -0.08 -0.04 -0.19 -0.04 1.49 1.15 2pmdA1 ILE 29 HG13 -0.16 0.16 -0.09 -0.04 1.21 1.08 2pmdA1 ILE 29 HG23 -0.00 0.00 -0.22 -0.04 0.93 0.66 2pmdA1 ILE 29 HD13 -0.23 -0.04 -0.18 -0.04 0.88 0.39 2pmdA1 THR 30 H -0.17 0.54 0.14 -0.55 8.28 8.25 2pmdA1 THR 30 HA 0.04 0.14 0.50 -0.75 4.39 4.31 2pmdA1 THR 30 HB 0.03 0.14 -0.08 -0.04 4.32 4.37 2pmdA1 THR 30 HG23 -0.05 -0.02 -0.20 -0.04 1.22 0.91 2pmdA1 GLY 31 H -0.02 0.23 0.08 -0.55 8.43 8.17 2pmdA1 GLY 31 HA2 0.03 0.11 0.27 -0.51 4.01 3.91 2pmdA1 GLY 31 HA3 0.04 0.14 0.72 -0.51 4.01 4.40 2pmdA1 ILE 32 H -0.01 0.05 0.08 -0.55 8.25 7.82 2pmdA1 ILE 32 HA 0.02 0.22 0.78 -0.75 4.18 4.45 2pmdA1 ILE 32 HB -0.05 -0.08 -0.11 -0.04 1.89 1.61 2pmdA1 ILE 32 HG12 0.10 0.07 -0.18 -0.04 1.49 1.44 2pmdA1 ILE 32 HG13 0.05 0.03 -0.58 -0.04 1.21 0.67 2pmdA1 ILE 32 HG23 -0.19 0.01 -0.13 -0.04 0.93 0.58 2pmdA1 ILE 32 HD13 0.10 -0.01 0.00 -0.04 0.88 0.93 2pmdA1 TRP 33 H -0.14 0.25 0.01 -0.55 7.97 7.55 2pmdA1 TRP 33 HA -0.13 0.14 0.85 -0.75 4.62 4.72 2pmdA1 TRP 33 HB2 -0.10 0.03 0.06 -0.04 3.23 3.18 2pmdA1 TRP 33 HB3 -0.10 0.21 0.18 -0.04 3.23 3.48 2pmdA1 TRP 33 HD1 -0.06 0.05 -0.09 -0.04 7.22 7.08 2pmdA1 TRP 33 HE1 -0.04 -0.07 -0.13 -0.04 10.20 9.92 2pmdA1 TRP 33 HE3 0.00 0.36 0.07 -0.04 7.59 7.99 2pmdA1 TRP 33 HZ2 -0.01 -0.05 -0.08 -0.04 7.44 7.26 2pmdA1 TRP 33 HZ3 0.02 -0.00 -0.00 -0.04 7.13 7.10 2pmdA1 TRP 33 HH2 0.01 -0.00 -0.03 -0.04 7.19 7.13 2pmdA1 THR 34 H -0.29 0.17 -0.08 -0.55 8.28 7.53 2pmdA1 THR 34 HA -0.06 0.16 0.12 -0.75 4.39 3.86 2pmdA1 THR 34 HB -0.05 -0.10 -0.13 -0.04 4.32 4.00 2pmdA1 THR 34 HG23 -0.09 0.04 -0.31 -0.04 1.22 0.82 2pmdA1 SER 35 H -0.37 -0.06 -0.06 -0.55 8.46 7.41 2pmdA1 SER 35 HA -0.04 0.02 0.32 -0.75 4.49 4.04 2pmdA1 SER 35 HB2 -0.37 -0.19 0.13 -0.04 3.95 3.48 2pmdA1 SER 35 HB3 -0.38 0.02 0.08 -0.04 3.93 3.60 2pmdA1 LYS 36 H 0.46 0.17 -0.03 -0.55 8.42 8.48 2pmdA1 LYS 36 HA 0.21 0.14 0.76 -0.75 4.32 4.68 2pmdA1 LYS 36 HB2 0.23 -0.03 -0.06 -0.04 1.87 1.97 2pmdA1 LYS 36 HB3 0.33 -0.03 0.02 -0.04 1.79 2.07 2pmdA1 LYS 36 HG2 0.12 -0.00 -0.07 -0.04 1.46 1.46 2pmdA1 LYS 36 HG3 0.14 -0.11 0.07 -0.04 1.46 1.52 2pmdA1 LYS 36 HD2 0.12 -0.02 -0.01 -0.04 1.69 1.74 2pmdA1 LYS 36 HD3 0.08 -0.01 -0.01 -0.04 1.68 1.70 2pmdA1 LYS 36 HE2 0.07 0.00 0.02 -0.04 2.99 3.04 2pmdA1 LYS 36 HE3 0.07 -0.03 0.03 -0.04 2.99 3.01 2pmdA1 HIS 37 H 0.21 0.03 0.07 -0.55 8.41 8.18 2pmdA1 HIS 37 HA 0.18 0.18 1.18 -0.75 4.63 5.41 2pmdA1 HIS 37 HB2 0.18 0.33 -0.71 -0.04 3.26 3.03 2pmdA1 HIS 37 HB3 0.11 -0.06 0.01 -0.04 3.20 3.23 2pmdA1 HIS 37 HD2 0.10 0.01 -0.48 -0.04 6.97 6.55 2pmdA1 HIS 37 HE1 0.10 0.05 -0.04 -0.04 7.75 7.81 2pmdA1 SER 38 H -0.07 0.04 0.17 -0.55 8.46 8.04 2pmdA1 SER 38 HA 0.03 0.02 0.34 -0.75 4.49 4.13 2pmdA1 SER 38 HB2 0.07 -0.02 0.20 -0.04 3.95 4.15 2pmdA1 SER 38 HB3 0.27 0.35 -0.29 -0.04 3.93 4.21 2pmdA1 GLU 39 H -0.20 0.24 0.22 -0.55 8.60 8.31 2pmdA1 GLU 39 HA -0.05 0.08 0.71 -0.75 4.29 4.28 2pmdA1 GLU 39 HB2 -0.03 0.19 -0.07 -0.04 2.09 2.14 2pmdA1 GLU 39 HB3 -0.09 0.01 -0.17 -0.04 1.99 1.70 2pmdA1 GLU 39 HG2 -0.05 -0.15 -0.34 -0.04 2.34 1.77 2pmdA1 GLU 39 HG3 -0.03 -0.03 -0.02 -0.04 2.34 2.23 2pmdA1 GLU 40 H -0.04 -0.16 0.27 -0.55 8.60 8.12 2pmdA1 GLU 40 HA -0.07 0.29 0.77 -0.75 4.29 4.53 2pmdA1 GLU 40 HB2 -0.04 -0.04 -0.04 -0.04 2.09 1.93 2pmdA1 GLU 40 HB3 -0.07 0.06 0.01 -0.04 1.99 1.95 2pmdA1 GLU 40 HG2 -0.04 0.01 -0.28 -0.04 2.34 1.99 2pmdA1 GLU 40 HG3 -0.03 -0.01 -0.06 -0.04 2.34 2.20 2pmdA1 LEU 41 H -0.04 -0.15 0.22 -0.55 8.37 7.85 2pmdA1 LEU 41 HA -0.05 0.14 0.41 -0.75 4.35 4.09 2pmdA1 LEU 41 HB2 -0.03 -0.01 0.07 -0.04 1.64 1.63 2pmdA1 LEU 41 HB3 -0.03 0.08 0.10 -0.04 1.64 1.75 2pmdA1 LEU 41 HG -0.03 -0.14 0.13 -0.04 1.64 1.57 2pmdA1 LEU 41 HD13 -0.02 0.02 0.04 -0.04 0.93 0.93 2pmdA1 LEU 41 HD23 -0.03 0.02 0.03 -0.04 0.89 0.87 2pmdA1 LYS 42 H -0.04 -0.22 -0.56 -0.55 8.42 7.05 2pmdA1 LYS 42 HA -0.04 0.15 0.18 -0.75 4.32 3.85 2pmdA1 LYS 42 HB2 -0.02 0.17 -0.14 -0.04 1.87 1.85 2pmdA1 LYS 42 HB3 -0.01 -0.07 -0.11 -0.04 1.79 1.56 2pmdA1 LYS 42 HG2 0.01 -0.03 0.18 -0.04 1.46 1.58 2pmdA1 LYS 42 HG3 -0.01 0.02 0.06 -0.04 1.46 1.49 2pmdA1 LYS 42 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 2pmdA1 LYS 42 HD3 0.01 -0.01 0.04 -0.04 1.68 1.67 2pmdA1 LYS 42 HE2 0.02 0.01 -0.09 -0.04 2.99 2.90 2pmdA1 LYS 42 HE3 0.00 -0.04 -0.08 -0.04 2.99 2.83 2pmdA1 ARG 43 H -0.04 0.00 -0.25 -0.55 8.46 7.62 2pmdA1 ARG 43 HA 0.02 0.17 0.78 -0.75 4.34 4.56 2pmdA1 ARG 43 HB2 -0.05 -0.20 -0.23 -0.04 1.90 1.38 2pmdA1 ARG 43 HB3 -0.07 0.29 -0.08 -0.04 1.80 1.90 2pmdA1 ARG 43 HG2 -0.17 -0.08 -0.04 -0.04 1.67 1.34 2pmdA1 ARG 43 HG3 0.01 0.14 -0.12 -0.04 1.67 1.66 2pmdA1 ARG 43 HD2 0.06 0.02 0.02 -0.04 3.22 3.28 2pmdA1 ARG 43 HD3 0.03 -0.03 -0.08 -0.04 3.22 3.10 2pmdA1 GLY 44 H 0.07 0.10 0.05 -0.55 8.43 8.11 2pmdA1 GLY 44 HA2 0.01 -0.00 0.27 -0.51 4.01 3.78 2pmdA1 GLY 44 HA3 0.05 0.00 0.29 -0.51 4.01 3.84 2pmdA1 MET 45 H 0.03 0.10 0.14 -0.55 8.47 8.19 2pmdA1 MET 45 HA 0.05 0.22 0.95 -0.75 4.52 4.99 2pmdA1 MET 45 HB2 0.05 0.02 0.09 -0.04 2.15 2.27 2pmdA1 MET 45 HB3 -0.01 0.09 -0.01 -0.04 2.03 2.06 2pmdA1 MET 45 HG2 -0.07 -0.05 0.01 -0.04 2.63 2.47 2pmdA1 MET 45 HG3 0.27 -0.03 -0.24 -0.04 2.56 2.52 2pmdA1 MET 45 HE3 0.07 0.02 -0.06 -0.04 2.10 2.09 2pmdA1 THR 46 H 0.05 0.23 0.10 -0.55 8.28 8.10 2pmdA1 THR 46 HA -0.01 0.20 0.80 -0.75 4.39 4.63 2pmdA1 THR 46 HB 0.00 -0.03 -0.00 -0.04 4.32 4.25 2pmdA1 THR 46 HG23 -0.05 -0.12 0.07 -0.04 1.22 1.07 2pmdA1 ILE 47 H -0.03 0.20 0.14 -0.55 8.25 8.01 2pmdA1 ILE 47 HA -0.01 0.08 0.45 -0.75 4.18 3.95 2pmdA1 ILE 47 HB -0.05 0.27 0.26 -0.04 1.89 2.33 2pmdA1 ILE 47 HG12 -0.03 0.02 0.03 -0.04 1.49 1.46 2pmdA1 ILE 47 HG13 -0.02 -0.06 -0.20 -0.04 1.21 0.89 2pmdA1 ILE 47 HG23 -0.03 -0.05 0.10 -0.04 0.93 0.91 2pmdA1 ILE 47 HD13 -0.02 0.01 0.13 -0.04 0.88 0.96 2pmdA1 LYS 48 H 0.00 -0.14 -0.26 -0.55 8.42 7.47 2pmdA1 LYS 48 HA 0.02 0.13 0.35 -0.75 4.32 4.07 2pmdA1 LYS 48 HB2 0.00 -0.05 0.04 -0.04 1.87 1.82 2pmdA1 LYS 48 HB3 0.00 0.26 0.18 -0.04 1.79 2.20 2pmdA1 LYS 48 HG2 -0.02 -0.13 -0.36 -0.04 1.46 0.91 2pmdA1 LYS 48 HG3 -0.02 -0.05 -0.13 -0.04 1.46 1.23 2pmdA1 LYS 48 HD2 -0.04 -0.04 -0.05 -0.04 1.69 1.52 2pmdA1 LYS 48 HD3 -0.02 0.12 -0.08 -0.04 1.68 1.66 2pmdA1 LYS 48 HE2 -0.04 -0.08 -0.04 -0.04 2.99 2.79 2pmdA1 LYS 48 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.90 2pmdA1 LEU 49 H 0.00 -0.07 0.10 -0.55 8.37 7.85 2pmdA1 LEU 49 HA 0.02 0.01 0.58 -0.75 4.35 4.20 2pmdA1 LEU 49 HB2 0.03 0.22 0.11 -0.04 1.64 1.96 2pmdA1 LEU 49 HB3 0.00 -0.05 0.09 -0.04 1.64 1.64 2pmdA1 LEU 49 HG -0.00 -0.26 0.12 -0.04 1.64 1.46 2pmdA1 LEU 49 HD13 0.02 0.02 -0.17 -0.04 0.93 0.77 2pmdA1 LEU 49 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 2pmdA1 GLY 50 H 0.02 0.25 0.28 -0.55 8.43 8.43 2pmdA1 GLY 50 HA2 0.08 0.24 0.43 -0.51 4.01 4.26 2pmdA1 GLY 50 HA3 0.01 -0.20 0.14 -0.51 4.01 3.44 2pmdA1 TYR 51 H 0.19 0.30 0.15 -0.55 8.29 8.38 2pmdA1 TYR 51 HA 0.07 0.37 0.91 -0.75 4.56 5.16 2pmdA1 TYR 51 HB2 0.04 0.02 -0.21 -0.04 3.06 2.87 2pmdA1 TYR 51 HB3 0.07 0.04 -0.04 -0.04 2.98 3.01 2pmdA1 TYR 51 HD2 0.07 0.03 -0.13 -0.04 7.15 7.08 2pmdA1 TYR 51 HE2 0.07 -0.05 -0.08 -0.04 6.85 6.75 2pmdA1 ALA 52 H -0.26 0.54 0.35 -0.55 8.40 8.48 2pmdA1 ALA 52 HA -0.12 0.15 0.72 -0.75 4.34 4.34 2pmdA1 ALA 52 HB3 -0.04 -0.00 -0.12 -0.04 1.41 1.21 2pmdA1 GLU 53 H -0.04 0.22 0.21 -0.55 8.60 8.44 2pmdA1 GLU 53 HA 0.00 0.24 1.07 -0.75 4.29 4.85 2pmdA1 GLU 53 HB2 0.02 0.09 0.14 -0.04 2.09 2.30 2pmdA1 GLU 53 HB3 -0.12 -0.06 0.08 -0.04 1.99 1.85 2pmdA1 GLU 53 HG2 -0.01 -0.12 -0.00 -0.04 2.34 2.17 2pmdA1 GLU 53 HG3 0.08 0.03 -0.01 -0.04 2.34 2.40 2pmdA1 THR 54 H 0.07 0.51 0.35 -0.55 8.28 8.66 2pmdA1 THR 54 HA 0.13 0.10 0.64 -0.75 4.39 4.51 2pmdA1 THR 54 HB 0.12 -0.02 -0.06 -0.04 4.32 4.32 2pmdA1 THR 54 HG23 0.20 -0.02 -0.27 -0.04 1.22 1.09 2pmdA1 ASN 55 H 0.21 0.21 0.25 -0.55 8.53 8.65 2pmdA1 ASN 55 HA 0.12 0.05 0.84 -0.75 4.76 5.02 2pmdA1 ASN 55 HB2 0.47 0.08 0.05 -0.04 2.88 3.44 2pmdA1 ASN 55 HB3 0.19 -0.01 -0.02 -0.04 2.79 2.90 2pmdA1 ASN 55 HD21 0.21 0.02 -0.03 -0.04 7.03 7.20 2pmdA1 ASN 55 HD22 0.37 0.02 0.03 -0.04 7.74 8.12 2pmdA1 ILE 56 H -0.32 0.57 0.41 -0.55 8.25 8.37 2pmdA1 ILE 56 HA 0.06 0.23 1.00 -0.75 4.18 4.71 2pmdA1 ILE 56 HB -0.21 -0.06 0.15 -0.04 1.89 1.73 2pmdA1 ILE 56 HG12 -0.03 -0.04 -0.46 -0.04 1.49 0.92 2pmdA1 ILE 56 HG13 -0.04 -0.03 -0.16 -0.04 1.21 0.93 2pmdA1 ILE 56 HG23 0.00 0.01 -0.06 -0.04 0.93 0.84 2pmdA1 ILE 56 HD13 0.08 0.04 -0.08 -0.04 0.88 0.88 2pmdA1 GLY 57 H 0.20 0.71 0.31 -0.55 8.43 9.11 2pmdA1 GLY 57 HA2 -0.14 0.18 0.96 -0.51 4.01 4.50 2pmdA1 GLY 57 HA3 0.39 -0.05 0.20 -0.51 4.01 4.04 2pmdA1 VAL 58 H 0.20 0.48 0.23 -0.55 8.24 8.61 2pmdA1 VAL 58 HA 0.02 0.23 0.73 -0.75 4.13 4.35 2pmdA1 VAL 58 HB -0.03 0.06 -0.25 -0.04 2.12 1.87 2pmdA1 VAL 58 HG13 -0.00 -0.01 -0.14 -0.04 0.97 0.78 2pmdA1 VAL 58 HG23 -0.33 0.01 -0.27 -0.04 0.95 0.32 2pmdA1 CYS 59 H -0.03 0.80 0.23 -0.55 8.50 8.95 2pmdA1 CYS 59 HA 0.04 -0.01 0.77 -0.75 4.58 4.63 2pmdA1 CYS 59 HB2 -0.01 0.06 0.18 -0.04 2.97 3.16 2pmdA1 CYS 59 HB3 0.01 -0.17 0.04 -0.04 2.97 2.81 2pmdA1 GLU 60 H 0.02 0.14 0.16 -0.55 8.60 8.37 2pmdA1 GLU 60 HA -0.02 0.14 0.35 -0.75 4.29 4.01 2pmdA1 GLU 60 HB2 0.02 -0.02 0.15 -0.04 2.09 2.21 2pmdA1 GLU 60 HB3 0.01 -0.00 -0.05 -0.04 1.99 1.90 2pmdA1 GLU 60 HG2 0.02 -0.01 0.01 -0.04 2.34 2.32 2pmdA1 GLU 60 HG3 0.00 0.02 0.02 -0.04 2.34 2.34 2pmdA1 SER 61 H 0.00 -0.05 -0.11 -0.55 8.46 7.76 2pmdA1 SER 61 HA -0.00 0.11 0.48 -0.75 4.49 4.32 2pmdA1 SER 61 HB2 -0.00 -0.03 0.06 -0.04 3.95 3.94 2pmdA1 SER 61 HB3 -0.00 0.02 0.04 -0.04 3.93 3.95 2pmdA1 CYS 62 H -0.01 -0.08 -0.16 -0.55 8.50 7.70 2pmdA1 CYS 62 HA -0.01 0.02 0.41 -0.75 4.58 4.25 2pmdA1 CYS 62 HB2 -0.02 0.03 -0.03 -0.04 2.97 2.91 2pmdA1 CYS 62 HB3 -0.01 -0.00 0.03 -0.04 2.97 2.95 2pmdA1 LYS 63 H -0.01 0.04 0.14 -0.55 8.42 8.03 2pmdA1 LYS 63 HA -0.02 0.18 0.55 -0.75 4.32 4.28 2pmdA1 LYS 63 HB2 0.00 0.03 0.14 -0.04 1.87 2.00 2pmdA1 LYS 63 HB3 -0.00 0.03 0.11 -0.04 1.79 1.89 2pmdA1 LYS 63 HG2 0.00 -0.03 0.09 -0.04 1.46 1.48 2pmdA1 LYS 63 HG3 0.01 -0.07 -0.22 -0.04 1.46 1.14 2pmdA1 LYS 63 HD2 0.00 0.01 0.03 -0.04 1.69 1.69 2pmdA1 LYS 63 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 2pmdA1 LYS 63 HE2 0.01 0.08 0.02 -0.04 2.99 3.06 2pmdA1 LYS 63 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 2pmdA1 LYS 64 H -0.01 0.18 0.17 -0.55 8.42 8.21 2pmdA1 LYS 64 HA -0.01 -0.11 0.65 -0.75 4.32 4.10 2pmdA1 LYS 64 HB2 0.03 0.02 0.07 -0.04 1.87 1.95 2pmdA1 LYS 64 HB3 0.13 0.02 0.05 -0.04 1.79 1.95 2pmdA1 LYS 64 HG2 -0.35 0.01 -0.11 -0.04 1.46 0.98 2pmdA1 LYS 64 HG3 -0.11 0.05 -0.11 -0.04 1.46 1.26 2pmdA1 LYS 64 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.62 2pmdA1 LYS 64 HD3 0.10 0.00 -0.03 -0.04 1.68 1.71 2pmdA1 LYS 64 HE2 -0.37 0.01 -0.10 -0.04 2.99 2.50 2pmdA1 LYS 64 HE3 -0.11 0.05 -0.07 -0.04 2.99 2.81 2pmdA1 PRO 65 HA 0.26 0.10 0.35 -0.51 4.44 4.64 2pmdA1 PRO 65 HB2 0.15 0.05 -0.45 -0.04 2.28 1.99 2pmdA1 PRO 65 HB3 0.14 0.07 0.04 -0.04 2.02 2.23 2pmdA1 PRO 65 HG2 0.07 -0.00 -0.07 -0.04 2.03 1.99 2pmdA1 PRO 65 HG3 0.07 0.02 0.02 -0.04 2.03 2.09 2pmdA1 PRO 65 HD2 0.05 0.11 0.25 -0.04 3.68 4.05 2pmdA1 PRO 65 HD3 0.06 0.14 0.26 -0.04 3.65 4.07 2pmdA1 GLU 66 H 0.05 0.18 -0.16 -0.55 8.60 8.13 2pmdA1 GLU 66 HA 0.07 -0.01 0.33 -0.75 4.29 3.93 2pmdA1 GLU 66 HB2 0.02 0.08 -0.09 -0.04 2.09 2.06 2pmdA1 GLU 66 HB3 0.03 -0.02 0.08 -0.04 1.99 2.04 2pmdA1 GLU 66 HG2 0.03 -0.06 -0.25 -0.04 2.34 2.02 2pmdA1 GLU 66 HG3 0.02 0.01 -0.08 -0.04 2.34 2.24 2pmdA1 ALA 67 H -0.03 0.03 -0.43 -0.55 8.40 7.43 2pmdA1 ALA 67 HA -0.03 0.02 0.40 -0.75 4.34 3.98 2pmdA1 ALA 67 HB3 -0.16 0.02 -0.24 -0.04 1.41 0.98 2pmdA1 TYR 68 H 0.10 0.43 -0.14 -0.55 8.29 8.13 2pmdA1 TYR 68 HA 0.06 0.18 0.75 -0.75 4.56 4.80 2pmdA1 TYR 68 HB2 0.04 0.01 0.11 -0.04 3.06 3.18 2pmdA1 TYR 68 HB3 0.05 0.03 -0.03 -0.04 2.98 2.99 2pmdA1 TYR 68 HD2 0.02 0.15 0.07 -0.04 7.15 7.35 2pmdA1 TYR 68 HE2 0.01 -0.03 -0.03 -0.04 6.85 6.76 2pmdA1 VAL 69 H 0.25 0.47 0.15 -0.55 8.24 8.56 2pmdA1 VAL 69 HA 0.15 0.15 0.82 -0.75 4.13 4.50 2pmdA1 VAL 69 HB 0.13 -0.12 0.15 -0.04 2.12 2.25 2pmdA1 VAL 69 HG13 0.08 0.06 -0.27 -0.04 0.97 0.81 2pmdA1 VAL 69 HG23 0.31 -0.01 -0.21 -0.04 0.95 0.99 2pmdA1 THR 70 H 0.16 0.15 0.16 -0.55 8.28 8.20 2pmdA1 THR 70 HA 0.26 0.29 0.98 -0.75 4.39 5.17 2pmdA1 THR 70 HB 0.16 0.05 0.24 -0.04 4.32 4.73 2pmdA1 THR 70 HG23 0.11 0.03 -0.06 -0.04 1.22 1.26 2pmdA1 GLU 71 H 0.18 0.06 0.00 -0.55 8.60 8.30 2pmdA1 GLU 71 HA 0.10 0.25 0.79 -0.75 4.29 4.68 2pmdA1 GLU 71 HB2 -0.02 -0.07 -0.01 -0.04 2.09 1.96 2pmdA1 GLU 71 HB3 -0.05 0.04 0.05 -0.04 1.99 1.99 2pmdA1 GLU 71 HG2 0.08 -0.14 -0.24 -0.04 2.34 2.00 2pmdA1 GLU 71 HG3 0.03 -0.00 -0.07 -0.04 2.34 2.26 2pmdA1 PRO 72 HA -1.53 0.12 0.35 -0.51 4.44 2.88 2pmdA1 PRO 72 HB2 -0.67 0.02 0.21 -0.04 2.28 1.79 2pmdA1 PRO 72 HB3 -1.58 0.03 0.07 -0.04 2.02 0.48 2pmdA1 PRO 72 HG2 -0.31 0.02 0.02 -0.04 2.03 1.71 2pmdA1 PRO 72 HG3 -0.29 0.04 0.07 -0.04 2.03 1.81 2pmdA1 PRO 72 HD2 -0.18 0.10 0.17 -0.04 3.68 3.73 2pmdA1 PRO 72 HD3 -0.33 0.16 0.10 -0.04 3.65 3.54 2pmdA1 SER 73 H -0.22 0.69 -0.06 -0.55 8.46 8.32 2pmdA1 SER 73 HA -0.14 0.21 0.71 -0.75 4.49 4.52 2pmdA1 SER 73 HB2 -0.12 0.12 -0.18 -0.04 3.95 3.73 2pmdA1 SER 73 HB3 -0.09 -0.02 -0.14 -0.04 3.93 3.64 2pmdA1 CYS 74 H -0.04 0.30 0.04 -0.55 8.50 8.25 2pmdA1 CYS 74 HA 0.00 0.25 0.88 -0.75 4.58 4.96 2pmdA1 CYS 74 HB2 -0.01 0.15 -0.12 -0.04 2.97 2.95 2pmdA1 CYS 74 HB3 0.00 -0.14 0.03 -0.04 2.97 2.82 2pmdA1 LYS 75 H -0.03 0.05 -0.03 -0.55 8.42 7.85 2pmdA1 LYS 75 HA -0.01 0.27 0.27 -0.75 4.32 4.10 2pmdA1 LYS 75 HB2 -0.02 -0.06 0.04 -0.04 1.87 1.79 2pmdA1 LYS 75 HB3 -0.01 0.01 -0.04 -0.04 1.79 1.71 2pmdA1 LYS 75 HG2 -0.03 0.01 0.12 -0.04 1.46 1.52 2pmdA1 LYS 75 HG3 -0.03 0.00 0.03 -0.04 1.46 1.43 2pmdA1 LYS 75 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.62 2pmdA1 LYS 75 HD3 -0.01 0.10 0.03 -0.04 1.68 1.75 2pmdA1 LYS 75 HE2 -0.02 -0.02 0.03 -0.04 2.99 2.94 2pmdA1 LYS 75 HE3 -0.02 0.01 0.08 -0.04 2.99 3.02 2pmdA1 SER 76 H -0.00 0.10 -0.40 -0.55 8.46 7.60 2pmdA1 SER 76 HA 0.00 0.01 0.23 -0.75 4.49 3.98 2pmdA1 SER 76 HB2 0.02 -0.01 0.09 -0.04 3.95 4.01 2pmdA1 SER 76 HB3 0.01 -0.04 0.02 -0.04 3.93 3.88 2pmdA1 CYS 77 H 0.00 0.46 -0.96 -0.55 8.50 7.46 2pmdA1 CYS 77 HA 0.00 0.09 0.59 -0.75 4.58 4.51 2pmdA1 CYS 77 HB2 0.00 -0.10 0.18 -0.04 2.97 3.00 2pmdA1 CYS 77 HB3 0.01 0.11 -0.19 -0.04 2.97 2.86 2pmdA1 GLY 78 H -0.00 0.55 0.09 -0.55 8.43 8.53 2pmdA1 GLY 78 HA2 -0.00 -0.01 0.36 -0.51 4.01 3.84 2pmdA1 GLY 78 HA3 -0.00 0.16 0.98 -0.51 4.01 4.64 2pmdA1 SER 79 H -0.00 0.17 -0.11 -0.55 8.46 7.97 2pmdA1 SER 79 HA -0.00 0.02 0.31 -0.75 4.49 4.06 2pmdA1 SER 79 HB2 -0.00 0.11 -0.10 -0.04 3.95 3.92 2pmdA1 SER 79 HB3 0.00 -0.06 0.10 -0.04 3.93 3.94 2pmdA1 ASP 80 H -0.01 0.16 0.20 -0.55 8.40 8.20 2pmdA1 ASP 80 HA -0.02 0.13 0.72 -0.75 4.63 4.71 2pmdA1 ASP 80 HB2 -0.01 -0.03 0.07 -0.04 2.71 2.70 2pmdA1 ASP 80 HB3 -0.02 0.02 0.14 -0.04 2.70 2.80 2pmdA1 ASP 81 H -0.01 -0.20 -0.05 -0.55 8.40 7.59 2pmdA1 ASP 81 HA -0.01 0.09 0.41 -0.75 4.63 4.37 2pmdA1 ASP 81 HB2 0.00 -0.10 -0.01 -0.04 2.71 2.56 2pmdA1 ASP 81 HB3 0.01 0.19 -0.04 -0.04 2.70 2.82 2pmdA1 GLU 82 H -0.00 0.11 0.13 -0.55 8.60 8.29 2pmdA1 GLU 82 HA -0.10 0.16 0.44 -0.75 4.29 4.04 2pmdA1 GLU 82 HB2 -0.06 -0.01 0.10 -0.04 2.09 2.09 2pmdA1 GLU 82 HB3 0.02 -0.06 0.13 -0.04 1.99 2.04 2pmdA1 GLU 82 HG2 0.10 0.23 -0.19 -0.04 2.34 2.43 2pmdA1 GLU 82 HG3 -0.29 -0.01 -0.03 -0.04 2.34 1.97 2pmdA1 PRO 83 HA 0.13 -0.02 0.46 -0.51 4.44 4.49 2pmdA1 PRO 83 HB2 0.32 0.01 -0.26 -0.04 2.28 2.31 2pmdA1 PRO 83 HB3 0.12 -0.03 -0.25 -0.04 2.02 1.82 2pmdA1 PRO 83 HG2 0.44 0.03 -0.27 -0.04 2.03 2.18 2pmdA1 PRO 83 HG3 0.03 0.16 -0.09 -0.04 2.03 2.08 2pmdA1 PRO 83 HD2 -0.31 0.11 -0.17 -0.04 3.68 3.26 2pmdA1 PRO 83 HD3 -0.10 0.03 -0.26 -0.04 3.65 3.28 2pmdA1 LYS 84 H 0.18 0.75 0.34 -0.55 8.42 9.14 2pmdA1 LYS 84 HA 0.26 0.11 0.68 -0.75 4.32 4.61 2pmdA1 LYS 84 HB2 0.09 -0.06 0.11 -0.04 1.87 1.98 2pmdA1 LYS 84 HB3 0.08 0.02 0.17 -0.04 1.79 2.02 2pmdA1 LYS 84 HG2 0.01 0.20 -0.31 -0.04 1.46 1.33 2pmdA1 LYS 84 HG3 0.07 -0.04 0.08 -0.04 1.46 1.53 2pmdA1 LYS 84 HD2 0.03 -0.07 0.01 -0.04 1.69 1.62 2pmdA1 LYS 84 HD3 0.02 -0.05 -0.04 -0.04 1.68 1.57 2pmdA1 LYS 84 HE2 0.01 -0.07 -0.00 -0.04 2.99 2.88 2pmdA1 LYS 84 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.95 2pmdA1 PHE 85 H 0.17 0.13 0.17 -0.55 8.34 8.26 2pmdA1 PHE 85 HA -0.94 0.07 0.54 -0.75 4.62 3.54 2pmdA1 PHE 85 HB2 -1.16 0.01 0.09 -0.04 3.15 2.05 2pmdA1 PHE 85 HB3 -0.34 -0.00 0.10 -0.04 3.06 2.78 2pmdA1 PHE 85 HD2 -1.18 0.00 -0.12 -0.04 7.28 5.94 2pmdA1 PHE 85 HE2 -0.26 -0.03 -0.10 -0.04 7.38 6.94 2pmdA1 PHE 85 HZ -0.16 -0.03 -0.20 -0.04 7.32 6.89 2pmdA1 LEU 86 H -1.19 0.54 0.44 -0.55 8.37 7.60 2pmdA1 LEU 86 HA -0.31 0.15 0.94 -0.75 4.35 4.38 2pmdA1 LEU 86 HB2 -0.32 0.06 0.04 -0.04 1.64 1.38 2pmdA1 LEU 86 HB3 -0.20 -0.03 -0.03 -0.04 1.64 1.34 2pmdA1 LEU 86 HG -0.11 -0.02 -0.38 -0.04 1.64 1.09 2pmdA1 LEU 86 HD13 0.07 -0.01 -0.20 -0.04 0.93 0.76 2pmdA1 LEU 86 HD23 -0.07 0.06 -0.14 -0.04 0.89 0.70 2pmdA1 ARG 87 H -1.00 0.44 0.42 -0.55 8.46 7.77 2pmdA1 ARG 87 HA -0.57 0.06 0.41 -0.75 4.34 3.48 2pmdA1 ARG 87 HB2 -0.19 0.01 0.14 -0.04 1.90 1.81 2pmdA1 ARG 87 HB3 -0.25 0.25 0.09 -0.04 1.80 1.85 2pmdA1 ARG 87 HG2 -0.24 -0.06 -0.30 -0.04 1.67 1.03 2pmdA1 ARG 87 HG3 -0.22 -0.05 -0.33 -0.04 1.67 1.03 2pmdA1 ARG 87 HD2 -0.13 -0.01 -0.15 -0.04 3.22 2.89 2pmdA1 ARG 87 HD3 -0.13 0.02 -0.08 -0.04 3.22 2.99 2pmdA1 ARG 88 H -0.07 0.26 0.21 -0.55 8.46 8.31 2pmdA1 ARG 88 HA 0.02 0.17 0.97 -0.75 4.34 4.74 2pmdA1 ARG 88 HB2 0.22 -0.01 -0.10 -0.04 1.90 1.97 2pmdA1 ARG 88 HB3 0.05 0.07 -0.15 -0.04 1.80 1.73 2pmdA1 ARG 88 HG2 0.02 -0.01 -0.27 -0.04 1.67 1.37 2pmdA1 ARG 88 HG3 0.09 -0.03 -0.26 -0.04 1.67 1.44 2pmdA1 ARG 88 HD2 0.09 0.09 -0.28 -0.04 3.22 3.08 2pmdA1 ARG 88 HD3 0.01 -0.12 -0.47 -0.04 3.22 2.59 2pmdA1 ILE 89 H -0.02 0.77 0.37 -0.55 8.25 8.83 2pmdA1 ILE 89 HA -0.13 0.08 1.06 -0.75 4.18 4.45 2pmdA1 ILE 89 HB -0.30 0.03 0.09 -0.04 1.89 1.67 2pmdA1 ILE 89 HG12 -0.00 0.16 -0.01 -0.04 1.49 1.59 2pmdA1 ILE 89 HG13 -0.07 -0.09 -0.25 -0.04 1.21 0.76 2pmdA1 ILE 89 HG23 -0.13 0.01 -0.34 -0.04 0.93 0.43 2pmdA1 ILE 89 HD13 0.02 0.00 -0.19 -0.04 0.88 0.67 2pmdA1 SER 90 H -0.29 0.52 0.40 -0.55 8.46 8.55 2pmdA1 SER 90 HA -0.20 0.27 1.20 -0.75 4.49 5.01 2pmdA1 SER 90 HB2 -0.04 -0.02 0.10 -0.04 3.95 3.95 2pmdA1 SER 90 HB3 -0.05 -0.00 0.03 -0.04 3.93 3.87 2pmdA1 PHE 91 H -0.13 0.63 0.45 -0.55 8.34 8.73 2pmdA1 PHE 91 HA -0.04 0.51 1.17 -0.75 4.62 5.51 2pmdA1 PHE 91 HB2 -0.11 -0.08 0.09 -0.04 3.15 3.01 2pmdA1 PHE 91 HB3 -0.06 -0.06 -0.03 -0.04 3.06 2.87 2pmdA1 PHE 91 HD2 -0.07 0.04 -0.19 -0.04 7.28 7.02 2pmdA1 PHE 91 HE2 -0.04 0.02 -0.23 -0.04 7.38 7.09 2pmdA1 PHE 91 HZ -0.03 0.03 -0.20 -0.04 7.32 7.08 2pmdA1 ILE 92 H 0.11 0.62 0.50 -0.55 8.25 8.92 2pmdA1 ILE 92 HA 0.15 0.41 1.06 -0.75 4.18 5.05 2pmdA1 ILE 92 HB 0.07 -0.05 -0.02 -0.04 1.89 1.84 2pmdA1 ILE 92 HG12 0.13 -0.02 -0.16 -0.04 1.49 1.40 2pmdA1 ILE 92 HG13 0.37 0.12 -0.06 -0.04 1.21 1.60 2pmdA1 ILE 92 HG23 0.06 0.02 -0.05 -0.04 0.93 0.92 2pmdA1 ILE 92 HD13 0.16 -0.08 -0.53 -0.04 0.88 0.39 2pmdA1 ASP 93 H 0.05 0.67 0.33 -0.55 8.40 8.91 2pmdA1 ASP 93 HA 0.00 0.18 0.53 -0.75 4.63 4.58 2pmdA1 ASP 93 HB2 -0.03 -0.01 0.20 -0.04 2.71 2.83 2pmdA1 ASP 93 HB3 -0.00 0.06 0.02 -0.04 2.70 2.74 2pmdA1 ALA 94 H -0.01 0.24 0.19 -0.55 8.40 8.27 2pmdA1 ALA 94 HA 0.00 0.20 0.98 -0.75 4.34 4.77 2pmdA1 ALA 94 HB3 0.02 0.03 0.00 -0.04 1.41 1.43 2pmdA1 PRO 95 HA -0.07 -0.13 0.44 -0.51 4.44 4.18 2pmdA1 PRO 95 HB2 0.04 0.05 0.07 -0.04 2.28 2.40 2pmdA1 PRO 95 HB3 0.02 0.04 0.07 -0.04 2.02 2.10 2pmdA1 PRO 95 HG2 0.03 0.43 0.14 -0.04 2.03 2.59 2pmdA1 PRO 95 HG3 -0.00 -0.03 0.09 -0.04 2.03 2.05 2pmdA1 PRO 95 HD2 0.01 0.12 0.11 -0.04 3.68 3.89 2pmdA1 PRO 95 HD3 0.01 0.02 0.38 -0.04 3.65 4.01 2pmdA1 GLY 96 H -0.06 0.02 0.20 -0.55 8.43 8.04 2pmdA1 GLY 96 HA2 0.01 -0.10 0.40 -0.51 4.01 3.80 2pmdA1 GLY 96 HA3 0.04 0.06 0.36 -0.51 4.01 3.97 2pmdA1 HIS 97 H 0.08 0.18 -0.91 -0.55 8.41 7.21 2pmdA1 HIS 97 HA 0.03 0.08 0.65 -0.75 4.63 4.64 2pmdA1 HIS 97 HB2 0.02 0.29 -0.14 -0.04 3.26 3.39 2pmdA1 HIS 97 HB3 0.02 -0.29 0.12 -0.04 3.20 3.00 2pmdA1 HIS 97 HD2 0.03 0.09 0.03 -0.04 6.97 7.07 2pmdA1 HIS 97 HE1 0.03 -0.03 0.05 -0.04 7.75 7.75 2pmdA1 GLU 98 H 0.29 0.13 -0.01 -0.55 8.60 8.47 2pmdA1 GLU 98 HA 0.06 -0.02 0.35 -0.75 4.29 3.92 2pmdA1 GLU 98 HB2 0.04 0.18 0.64 -0.04 2.09 2.92 2pmdA1 GLU 98 HB3 0.15 -0.14 -0.51 -0.04 1.99 1.45 2pmdA1 GLU 98 HG2 0.00 -0.04 -0.12 -0.04 2.34 2.14 2pmdA1 GLU 98 HG3 -0.02 0.07 -0.74 -0.04 2.34 1.60 2pmdA1 VAL 99 H 0.21 0.09 0.08 -0.55 8.24 8.07 2pmdA1 VAL 99 HA 0.03 0.26 0.78 -0.75 4.13 4.45 2pmdA1 VAL 99 HB 0.08 -0.08 0.08 -0.04 2.12 2.16 2pmdA1 VAL 99 HG13 0.14 0.05 -0.01 -0.04 0.97 1.11 2pmdA1 VAL 99 HG23 0.15 -0.11 0.16 -0.04 0.95 1.10 2pmdA1 LEU 100 H 0.06 0.15 0.13 -0.55 8.37 8.16 2pmdA1 LEU 100 HA -0.06 0.10 0.33 -0.75 4.35 3.97 2pmdA1 LEU 100 HB2 -0.06 0.18 -0.32 -0.04 1.64 1.39 2pmdA1 LEU 100 HB3 -0.06 0.01 0.19 -0.04 1.64 1.73 2pmdA1 LEU 100 HG -0.17 0.07 -0.05 -0.04 1.64 1.45 2pmdA1 LEU 100 HD13 -0.16 0.03 0.06 -0.04 0.93 0.82 2pmdA1 LEU 100 HD23 -0.65 -0.03 -0.04 -0.04 0.89 0.12 2pmdA1 MET 101 H 0.03 -0.02 -0.54 -0.55 8.47 7.40 2pmdA1 MET 101 HA 0.04 0.02 0.23 -0.75 4.52 4.05 2pmdA1 MET 101 HB2 0.08 -0.05 -0.14 -0.04 2.15 2.00 2pmdA1 MET 101 HB3 0.05 0.17 -0.02 -0.04 2.03 2.19 2pmdA1 MET 101 HG2 0.17 0.02 -0.15 -0.04 2.63 2.63 2pmdA1 MET 101 HG3 0.02 0.08 -0.18 -0.04 2.56 2.44 2pmdA1 MET 101 HE3 0.12 0.00 -0.08 -0.04 2.10 2.11 2pmdA1 ALA 102 H -0.02 0.34 -0.09 -0.55 8.40 8.08 2pmdA1 ALA 102 HA -0.04 0.38 1.13 -0.75 4.34 5.05 2pmdA1 ALA 102 HB3 -0.07 0.04 0.02 -0.04 1.41 1.37 2pmdA1 THR 103 H -0.02 -0.02 -0.18 -0.55 8.28 7.52 2pmdA1 THR 103 HA -0.03 0.18 0.59 -0.75 4.39 4.37 2pmdA1 THR 103 HB -0.02 0.41 0.15 -0.04 4.32 4.82 2pmdA1 THR 103 HG23 -0.02 -0.01 -0.06 -0.04 1.22 1.08 2pmdA1 MET 104 H -0.00 0.09 -0.07 -0.55 8.47 7.94 2pmdA1 MET 104 HA -0.01 0.11 0.40 -0.75 4.52 4.27 2pmdA1 MET 104 HB2 0.02 -0.20 0.07 -0.04 2.15 1.99 2pmdA1 MET 104 HB3 0.01 0.10 -0.12 -0.04 2.03 1.98 2pmdA1 MET 104 HG2 -0.02 0.14 0.15 -0.04 2.63 2.85 2pmdA1 MET 104 HG3 0.01 -0.19 0.07 -0.04 2.56 2.41 2pmdA1 MET 104 HE3 -0.03 -0.02 -0.04 -0.04 2.10 1.98 2pmdA1 LEU 105 H -0.01 -0.10 -0.88 -0.55 8.37 6.84 2pmdA1 LEU 105 HA -0.01 0.13 0.31 -0.75 4.35 4.03 2pmdA1 LEU 105 HB2 -0.03 0.12 -0.17 -0.04 1.64 1.52 2pmdA1 LEU 105 HB3 -0.01 0.03 -0.09 -0.04 1.64 1.53 2pmdA1 LEU 105 HG -0.00 -0.22 -0.26 -0.04 1.64 1.11 2pmdA1 LEU 105 HD13 -0.03 -0.03 0.00 -0.04 0.93 0.83 2pmdA1 LEU 105 HD23 0.02 -0.02 -0.18 -0.04 0.89 0.67 2pmdA1 SER 106 H -0.02 0.12 -0.39 -0.55 8.46 7.63 2pmdA1 SER 106 HA -0.02 0.21 0.43 -0.75 4.49 4.36 2pmdA1 SER 106 HB2 -0.03 -0.04 0.22 -0.04 3.95 4.06 2pmdA1 SER 106 HB3 -0.04 -0.10 0.04 -0.04 3.93 3.78 2pmdA1 GLY 107 H -0.02 0.51 -0.07 -0.55 8.43 8.30 2pmdA1 GLY 107 HA2 -0.02 -0.11 0.38 -0.51 4.01 3.75 2pmdA1 GLY 107 HA3 -0.01 -0.02 0.26 -0.51 4.01 3.73 2pmdA1 ALA 108 H -0.02 -0.16 0.35 -0.55 8.40 8.03 2pmdA1 ALA 108 HA -0.03 0.05 0.44 -0.75 4.34 4.04 2pmdA1 ALA 108 HB3 -0.02 0.12 -0.10 -0.04 1.41 1.37 2pmdA1 ALA 109 H -0.00 0.49 0.26 -0.55 8.40 8.60 2pmdA1 ALA 109 HA 0.03 0.17 0.59 -0.75 4.34 4.37 2pmdA1 ALA 109 HB3 0.05 -0.00 0.13 -0.04 1.41 1.55 2pmdA1 LEU 110 H -0.02 -0.36 -0.10 -0.55 8.37 7.35 2pmdA1 LEU 110 HA -0.03 0.22 0.64 -0.75 4.35 4.44 2pmdA1 LEU 110 HB2 -0.02 -0.13 0.01 -0.04 1.64 1.46 2pmdA1 LEU 110 HB3 -0.02 -0.02 -0.13 -0.04 1.64 1.44 2pmdA1 LEU 110 HG -0.04 0.12 -0.10 -0.04 1.64 1.58 2pmdA1 LEU 110 HD13 -0.05 -0.02 -0.16 -0.04 0.93 0.67 2pmdA1 LEU 110 HD23 -0.06 0.02 -0.31 -0.04 0.89 0.51 2pmdA1 MET 111 H -0.02 -0.08 -0.20 -0.55 8.47 7.62 2pmdA1 MET 111 HA -0.02 -0.06 0.25 -0.75 4.52 3.94 2pmdA1 MET 111 HB2 -0.03 0.09 -0.08 -0.04 2.15 2.10 2pmdA1 MET 111 HB3 -0.02 0.10 -0.11 -0.04 2.03 1.95 2pmdA1 MET 111 HG2 -0.01 -0.08 -0.08 -0.04 2.63 2.42 2pmdA1 MET 111 HG3 -0.01 -0.13 -0.16 -0.04 2.56 2.21 2pmdA1 MET 111 HE3 -0.02 -0.04 -0.09 -0.04 2.10 1.91 2pmdA1 ASP 112 H -0.04 0.77 0.46 -0.55 8.40 9.04 2pmdA1 ASP 112 HA -0.03 0.18 0.83 -0.75 4.63 4.86 2pmdA1 ASP 112 HB2 -0.06 0.05 0.22 -0.04 2.71 2.89 2pmdA1 ASP 112 HB3 -0.04 0.05 0.17 -0.04 2.70 2.84 2pmdA1 GLY 113 H -0.03 0.22 0.34 -0.55 8.43 8.41 2pmdA1 GLY 113 HA2 -0.00 0.10 0.51 -0.51 4.01 4.12 2pmdA1 GLY 113 HA3 -0.01 0.05 0.39 -0.51 4.01 3.93 2pmdA1 ALA 114 H 0.03 0.72 0.39 -0.55 8.40 8.99 2pmdA1 ALA 114 HA 0.02 0.07 0.90 -0.75 4.34 4.58 2pmdA1 ALA 114 HB3 0.02 -0.01 -0.06 -0.04 1.41 1.33 2pmdA1 ILE 115 H 0.04 0.60 0.40 -0.55 8.25 8.74 2pmdA1 ILE 115 HA 0.04 0.39 1.11 -0.75 4.18 4.96 2pmdA1 ILE 115 HB 0.07 -0.10 0.09 -0.04 1.89 1.91 2pmdA1 ILE 115 HG12 0.05 0.14 -0.18 -0.04 1.49 1.46 2pmdA1 ILE 115 HG13 0.08 -0.03 -0.50 -0.04 1.21 0.72 2pmdA1 ILE 115 HG23 0.02 -0.02 -0.28 -0.04 0.93 0.61 2pmdA1 ILE 115 HD13 0.13 -0.01 -0.21 -0.04 0.88 0.74 2pmdA1 LEU 116 H 0.04 0.67 0.34 -0.55 8.37 8.87 2pmdA1 LEU 116 HA 0.08 0.28 0.92 -0.75 4.35 4.88 2pmdA1 LEU 116 HB2 0.10 0.06 0.06 -0.04 1.64 1.81 2pmdA1 LEU 116 HB3 0.08 -0.05 0.15 -0.04 1.64 1.78 2pmdA1 LEU 116 HG 0.18 0.01 -0.09 -0.04 1.64 1.70 2pmdA1 LEU 116 HD13 0.21 0.00 -0.10 -0.04 0.93 1.01 2pmdA1 LEU 116 HD23 0.20 0.03 -0.08 -0.04 0.89 1.00 2pmdA1 VAL 117 H 0.08 0.63 0.40 -0.55 8.24 8.80 2pmdA1 VAL 117 HA 0.03 0.17 0.72 -0.75 4.13 4.29 2pmdA1 VAL 117 HB 0.10 -0.18 0.05 -0.04 2.12 2.05 2pmdA1 VAL 117 HG13 0.04 -0.05 -0.34 -0.04 0.97 0.58 2pmdA1 VAL 117 HG23 0.02 0.05 -0.19 -0.04 0.95 0.79 2pmdA1 VAL 118 H 0.00 0.76 0.42 -0.55 8.24 8.88 2pmdA1 VAL 118 HA 0.16 0.08 0.95 -0.75 4.13 4.56 2pmdA1 VAL 118 HB -0.07 0.08 0.07 -0.04 2.12 2.15 2pmdA1 VAL 118 HG13 -0.07 -0.01 -0.28 -0.04 0.97 0.57 2pmdA1 VAL 118 HG23 0.06 0.01 -0.22 -0.04 0.95 0.75 2pmdA1 ALA 119 H -0.87 0.14 0.11 -0.55 8.40 7.23 2pmdA1 ALA 119 HA -0.23 0.07 0.57 -0.75 4.34 4.00 2pmdA1 ALA 119 HB3 -0.61 0.01 0.08 -0.04 1.41 0.85 2pmdA1 ALA 120 H -0.10 0.68 0.22 -0.55 8.40 8.65 2pmdA1 ALA 120 HA -0.08 0.09 0.37 -0.75 4.34 3.96 2pmdA1 ALA 120 HB3 -0.04 -0.01 -0.12 -0.04 1.41 1.19 2pmdA1 ASN 121 H -0.10 -0.01 -0.50 -0.55 8.53 7.39 2pmdA1 ASN 121 HA -0.03 0.22 0.82 -0.75 4.76 5.02 2pmdA1 ASN 121 HB2 -0.02 0.03 0.13 -0.04 2.88 2.98 2pmdA1 ASN 121 HB3 -0.03 0.01 -0.09 -0.04 2.79 2.64 2pmdA1 ASN 121 HD21 -0.03 -0.02 -0.02 -0.04 7.03 6.92 2pmdA1 ASN 121 HD22 -0.01 0.04 0.01 -0.04 7.74 7.73 2pmdA1 GLU 122 H -0.07 0.44 -0.35 -0.55 8.60 8.06 2pmdA1 GLU 122 HA -0.02 0.18 0.76 -0.75 4.29 4.46 2pmdA1 GLU 122 HB2 -0.16 0.04 0.02 -0.04 2.09 1.95 2pmdA1 GLU 122 HB3 0.00 0.04 -0.00 -0.04 1.99 1.99 2pmdA1 GLU 122 HG2 -0.08 0.07 -0.46 -0.04 2.34 1.83 2pmdA1 GLU 122 HG3 -0.28 -0.13 -0.09 -0.04 2.34 1.81 2pmdA1 PRO 123 HA 0.04 0.03 0.45 -0.51 4.44 4.46 2pmdA1 PRO 123 HB2 0.02 0.10 -0.07 -0.04 2.28 2.28 2pmdA1 PRO 123 HB3 0.02 0.01 0.05 -0.04 2.02 2.06 2pmdA1 PRO 123 HG2 0.02 -0.01 0.07 -0.04 2.03 2.07 2pmdA1 PRO 123 HG3 0.02 0.04 0.05 -0.04 2.03 2.10 2pmdA1 PRO 123 HD2 0.02 0.05 0.19 -0.04 3.68 3.90 2pmdA1 PRO 123 HD3 0.01 0.15 0.12 -0.04 3.65 3.88 2pmdA1 PHE 124 H 0.16 0.13 0.18 -0.55 8.34 8.26 2pmdA1 PHE 124 HA -0.06 -0.08 0.68 -0.75 4.62 4.40 2pmdA1 PHE 124 HB2 -0.10 0.01 0.03 -0.04 3.15 3.05 2pmdA1 PHE 124 HB3 -0.08 -0.00 0.12 -0.04 3.06 3.06 2pmdA1 PHE 124 HD2 -0.14 -0.07 -0.17 -0.04 7.28 6.86 2pmdA1 PHE 124 HE2 -0.32 0.16 -0.27 -0.04 7.38 6.91 2pmdA1 PHE 124 HZ -1.06 0.03 -0.08 -0.04 7.32 6.16 2pmdA1 PRO 125 HA -0.35 -0.07 0.45 -0.51 4.44 3.97 2pmdA1 PRO 125 HB2 -0.60 -0.01 -0.03 -0.04 2.28 1.59 2pmdA1 PRO 125 HB3 -2.23 0.04 0.00 -0.04 2.02 -0.21 2pmdA1 PRO 125 HG2 -0.29 0.02 0.13 -0.04 2.03 1.84 2pmdA1 PRO 125 HG3 -0.48 0.05 0.04 -0.04 2.03 1.60 2pmdA1 PRO 125 HD2 -0.28 0.08 0.36 -0.04 3.68 3.80 2pmdA1 PRO 125 HD3 -0.81 0.16 -0.08 -0.04 3.65 2.87 2pmdA1 GLN 126 H 0.05 0.03 0.15 -0.55 8.47 8.15 2pmdA1 GLN 126 HA 0.03 0.20 0.43 -0.75 4.36 4.26 2pmdA1 GLN 126 HB2 0.33 -0.20 0.07 -0.04 2.15 2.31 2pmdA1 GLN 126 HB3 0.23 0.00 0.14 -0.04 2.02 2.35 2pmdA1 GLN 126 HG2 0.17 0.15 0.07 -0.04 2.40 2.75 2pmdA1 GLN 126 HG3 0.40 -0.07 0.03 -0.04 2.39 2.70 2pmdA1 GLN 126 HE21 0.07 -0.03 0.04 -0.04 6.97 7.01 2pmdA1 GLN 126 HE22 0.06 0.31 0.02 -0.04 7.69 8.04 2pmdA1 PRO 127 HA -0.06 0.17 0.52 -0.51 4.44 4.56 2pmdA1 PRO 127 HB2 -0.08 0.07 0.04 -0.04 2.28 2.27 2pmdA1 PRO 127 HB3 -0.05 0.17 0.16 -0.04 2.02 2.26 2pmdA1 PRO 127 HG2 -0.16 -0.23 0.19 -0.04 2.03 1.78 2pmdA1 PRO 127 HG3 -0.06 0.14 0.14 -0.04 2.03 2.20 2pmdA1 PRO 127 HD2 0.01 0.05 0.27 -0.04 3.68 3.97 2pmdA1 PRO 127 HD3 -0.02 0.25 0.24 -0.04 3.65 4.07 2pmdA1 GLN 128 H -0.30 0.19 -0.01 -0.55 8.47 7.79 2pmdA1 GLN 128 HA -0.29 0.10 0.36 -0.75 4.36 3.77 2pmdA1 GLN 128 HB2 -0.54 0.09 0.12 -0.04 2.15 1.78 2pmdA1 GLN 128 HB3 -0.93 -0.02 0.03 -0.04 2.02 1.06 2pmdA1 GLN 128 HG2 -0.97 -0.03 -0.11 -0.04 2.40 1.25 2pmdA1 GLN 128 HG3 -0.39 0.03 0.07 -0.04 2.39 2.06 2pmdA1 GLN 128 HE21 -0.01 0.02 0.06 -0.04 6.97 7.00 2pmdA1 GLN 128 HE22 0.21 0.03 -0.03 -0.04 7.69 7.86 2pmdA1 THR 129 H -0.15 0.17 -0.68 -0.55 8.28 7.08 2pmdA1 THR 129 HA -0.06 0.01 0.48 -0.75 4.39 4.07 2pmdA1 THR 129 HB -0.04 0.25 0.02 -0.04 4.32 4.51 2pmdA1 THR 129 HG23 0.06 0.02 -0.12 -0.04 1.22 1.14 2pmdA1 ARG 130 H -0.06 0.45 -0.10 -0.55 8.46 8.19 2pmdA1 ARG 130 HA 0.14 0.06 0.38 -0.75 4.34 4.17 2pmdA1 ARG 130 HB2 0.04 -0.00 0.11 -0.04 1.90 2.00 2pmdA1 ARG 130 HB3 0.10 0.00 0.09 -0.04 1.80 1.96 2pmdA1 ARG 130 HG2 -0.09 0.02 0.06 -0.04 1.67 1.61 2pmdA1 ARG 130 HG3 -0.05 0.02 0.37 -0.04 1.67 1.97 2pmdA1 ARG 130 HD2 -0.05 0.12 -0.03 -0.04 3.22 3.21 2pmdA1 ARG 130 HD3 -0.01 -0.02 0.06 -0.04 3.22 3.21 2pmdA1 GLU 131 H -0.00 0.42 -0.13 -0.55 8.60 8.34 2pmdA1 GLU 131 HA 0.13 0.04 0.46 -0.75 4.29 4.18 2pmdA1 GLU 131 HB2 0.08 -0.03 0.03 -0.04 2.09 2.12 2pmdA1 GLU 131 HB3 0.04 0.05 0.09 -0.04 1.99 2.13 2pmdA1 GLU 131 HG2 -0.11 0.13 0.09 -0.04 2.34 2.42 2pmdA1 GLU 131 HG3 -0.11 0.11 0.01 -0.04 2.34 2.31 2pmdA1 HIS 132 H 0.08 0.33 -0.39 -0.55 8.41 7.89 2pmdA1 HIS 132 HA 0.08 -0.00 0.43 -0.75 4.63 4.38 2pmdA1 HIS 132 HB2 0.12 0.15 0.19 -0.04 3.26 3.68 2pmdA1 HIS 132 HB3 0.10 -0.02 -0.06 -0.04 3.20 3.18 2pmdA1 HIS 132 HD2 0.04 -0.03 -0.07 -0.04 6.97 6.86 2pmdA1 HIS 132 HE1 0.01 -0.08 -0.48 -0.04 7.75 7.15 2pmdA1 PHE 133 H 0.37 0.61 -0.20 -0.55 8.34 8.57 2pmdA1 PHE 133 HA 0.24 0.01 0.33 -0.75 4.62 4.45 2pmdA1 PHE 133 HB2 0.14 0.03 0.11 -0.04 3.15 3.39 2pmdA1 PHE 133 HB3 0.21 0.26 0.23 -0.04 3.06 3.72 2pmdA1 PHE 133 HD2 0.13 -0.00 -0.11 -0.04 7.28 7.26 2pmdA1 PHE 133 HE2 -0.21 0.00 -0.04 -0.04 7.38 7.10 2pmdA1 PHE 133 HZ -0.78 -0.14 0.01 -0.04 7.32 6.36 2pmdA1 VAL 134 H 0.33 0.45 -0.05 -0.55 8.24 8.43 2pmdA1 VAL 134 HA 0.27 0.06 0.49 -0.75 4.13 4.20 2pmdA1 VAL 134 HB 0.16 -0.01 0.03 -0.04 2.12 2.26 2pmdA1 VAL 134 HG13 0.27 0.04 0.05 -0.04 0.97 1.28 2pmdA1 VAL 134 HG23 0.15 -0.01 0.14 -0.04 0.95 1.19 2pmdA1 ALA 135 H 0.15 0.64 -0.17 -0.55 8.40 8.48 2pmdA1 ALA 135 HA 0.05 -0.04 0.35 -0.75 4.34 3.95 2pmdA1 ALA 135 HB3 0.09 0.03 0.13 -0.04 1.41 1.61 2pmdA1 LEU 136 H 0.08 0.55 -0.33 -0.55 8.37 8.11 2pmdA1 LEU 136 HA -0.06 0.03 0.43 -0.75 4.35 3.99 2pmdA1 LEU 136 HB2 0.12 0.17 0.10 -0.04 1.64 1.99 2pmdA1 LEU 136 HB3 0.09 0.00 -0.07 -0.04 1.64 1.63 2pmdA1 LEU 136 HG 0.05 0.04 -0.02 -0.04 1.64 1.68 2pmdA1 LEU 136 HD13 0.11 -0.04 -0.16 -0.04 0.93 0.81 2pmdA1 LEU 136 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.76 2pmdA1 GLY 137 H -0.06 0.34 -0.19 -0.55 8.43 7.97 2pmdA1 GLY 137 HA2 -1.56 0.07 0.44 -0.51 4.01 2.45 2pmdA1 GLY 137 HA3 -0.66 -0.02 0.33 -0.51 4.01 3.15 2pmdA1 ILE 138 H -0.15 0.64 -0.08 -0.55 8.25 8.12 2pmdA1 ILE 138 HA -0.29 0.00 0.31 -0.75 4.18 3.44 2pmdA1 ILE 138 HB -0.03 0.08 0.16 -0.04 1.89 2.05 2pmdA1 ILE 138 HG12 0.11 -0.03 -0.09 -0.04 1.49 1.44 2pmdA1 ILE 138 HG13 0.03 0.15 -0.06 -0.04 1.21 1.30 2pmdA1 ILE 138 HG23 0.07 -0.01 -0.24 -0.04 0.93 0.71 2pmdA1 ILE 138 HD13 0.10 -0.03 -0.12 -0.04 0.88 0.78 2pmdA1 ILE 139 H -0.14 0.63 -0.02 -0.55 8.25 8.16 2pmdA1 ILE 139 HA -0.11 -0.03 0.27 -0.75 4.18 3.55 2pmdA1 ILE 139 HB -0.13 -0.02 0.11 -0.04 1.89 1.81 2pmdA1 ILE 139 HG12 -0.05 0.35 0.12 -0.04 1.49 1.87 2pmdA1 ILE 139 HG13 -0.04 -0.05 -0.02 -0.04 1.21 1.06 2pmdA1 ILE 139 HG23 -0.08 -0.02 -0.11 -0.04 0.93 0.68 2pmdA1 ILE 139 HD13 -0.02 -0.04 -0.06 -0.04 0.88 0.71 2pmdA1 GLY 140 H -0.43 0.20 -0.94 -0.55 8.43 6.72 2pmdA1 GLY 140 HA2 -0.56 0.06 0.22 -0.51 4.01 3.22 2pmdA1 GLY 140 HA3 -0.38 0.05 0.63 -0.51 4.01 3.80 2pmdA1 VAL 141 H -0.32 0.53 0.01 -0.55 8.24 7.91 2pmdA1 VAL 141 HA -0.12 0.03 0.23 -0.75 4.13 3.52 2pmdA1 VAL 141 HB -0.08 -0.04 -0.00 -0.04 2.12 1.95 2pmdA1 VAL 141 HG13 -0.02 0.06 -0.13 -0.04 0.97 0.83 2pmdA1 VAL 141 HG23 0.01 -0.02 -0.37 -0.04 0.95 0.53 2pmdA1 LYS 142 H -0.09 0.17 0.15 -0.55 8.42 8.11 2pmdA1 LYS 142 HA -0.08 0.04 0.44 -0.75 4.32 3.96 2pmdA1 LYS 142 HB2 -0.06 0.06 0.19 -0.04 1.87 2.02 2pmdA1 LYS 142 HB3 -0.03 0.06 0.28 -0.04 1.79 2.05 2pmdA1 LYS 142 HG2 0.01 -0.01 0.12 -0.04 1.46 1.53 2pmdA1 LYS 142 HG3 -0.00 -0.04 0.03 -0.04 1.46 1.40 2pmdA1 LYS 142 HD2 -0.02 -0.02 0.09 -0.04 1.69 1.70 2pmdA1 LYS 142 HD3 -0.01 0.09 0.13 -0.04 1.68 1.85 2pmdA1 LYS 142 HE2 0.00 -0.06 0.06 -0.04 2.99 2.95 2pmdA1 LYS 142 HE3 0.01 0.04 0.05 -0.04 2.99 3.05 2pmdA1 ASN 143 H 0.01 0.22 0.19 -0.55 8.53 8.41 2pmdA1 ASN 143 HA 0.09 0.07 0.56 -0.75 4.76 4.73 2pmdA1 ASN 143 HB2 0.03 -0.14 0.31 -0.04 2.88 3.04 2pmdA1 ASN 143 HB3 0.07 0.40 0.24 -0.04 2.79 3.46 2pmdA1 ASN 143 HD21 -0.00 -0.05 0.16 -0.04 7.03 7.10 2pmdA1 ASN 143 HD22 -0.00 0.37 0.33 -0.04 7.74 8.40 2pmdA1 LEU 144 H 0.12 0.24 0.28 -0.55 8.37 8.46 2pmdA1 LEU 144 HA 0.07 0.16 1.07 -0.75 4.35 4.90 2pmdA1 LEU 144 HB2 0.17 0.03 -0.18 -0.04 1.64 1.62 2pmdA1 LEU 144 HB3 0.18 0.04 0.04 -0.04 1.64 1.86 2pmdA1 LEU 144 HG 0.04 0.02 -0.52 -0.04 1.64 1.13 2pmdA1 LEU 144 HD13 0.08 -0.00 -0.13 -0.04 0.93 0.84 2pmdA1 LEU 144 HD23 0.08 -0.02 -0.12 -0.04 0.89 0.79 2pmdA1 ILE 145 H 0.03 0.53 0.36 -0.55 8.25 8.62 2pmdA1 ILE 145 HA -0.11 0.27 0.93 -0.75 4.18 4.51 2pmdA1 ILE 145 HB -0.00 -0.07 0.02 -0.04 1.89 1.80 2pmdA1 ILE 145 HG12 -0.15 0.10 -0.04 -0.04 1.49 1.36 2pmdA1 ILE 145 HG13 0.02 -0.01 -0.43 -0.04 1.21 0.76 2pmdA1 ILE 145 HG23 -0.08 -0.02 -0.25 -0.04 0.93 0.53 2pmdA1 ILE 145 HD13 0.04 0.02 -0.29 -0.04 0.88 0.61 2pmdA1 ILE 146 H -0.11 0.86 0.26 -0.55 8.25 8.72 2pmdA1 ILE 146 HA -0.01 0.11 1.11 -0.75 4.18 4.63 2pmdA1 ILE 146 HB -0.13 0.12 0.12 -0.04 1.89 1.95 2pmdA1 ILE 146 HG12 0.02 -0.06 -0.09 -0.04 1.49 1.33 2pmdA1 ILE 146 HG13 -0.03 -0.01 -0.29 -0.04 1.21 0.84 2pmdA1 ILE 146 HG23 -0.11 -0.02 -0.20 -0.04 0.93 0.56 2pmdA1 ILE 146 HD13 -0.05 0.01 -0.14 -0.04 0.88 0.65 2pmdA1 VAL 147 H -0.01 0.63 0.24 -0.55 8.24 8.55 2pmdA1 VAL 147 HA -0.04 0.30 1.02 -0.75 4.13 4.66 2pmdA1 VAL 147 HB -0.01 -0.09 0.01 -0.04 2.12 1.99 2pmdA1 VAL 147 HG13 -0.02 -0.02 -0.26 -0.04 0.97 0.63 2pmdA1 VAL 147 HG23 -0.01 0.02 -0.24 -0.04 0.95 0.67 2pmdA1 GLN 148 H -0.04 0.74 0.09 -0.55 8.47 8.72 2pmdA1 GLN 148 HA -0.07 0.17 0.79 -0.75 4.36 4.50 2pmdA1 GLN 148 HB2 -0.07 0.05 -0.10 -0.04 2.15 1.99 2pmdA1 GLN 148 HB3 -0.02 -0.12 0.12 -0.04 2.02 1.96 2pmdA1 GLN 148 HG2 -0.04 -0.04 -0.07 -0.04 2.40 2.21 2pmdA1 GLN 148 HG3 -0.09 0.04 -0.07 -0.04 2.39 2.23 2pmdA1 GLN 148 HE21 -0.02 0.16 0.05 -0.04 6.97 7.13 2pmdA1 GLN 148 HE22 -0.09 -0.00 -0.08 -0.04 7.69 7.47 2pmdA1 ASN 149 H -0.05 0.65 0.29 -0.55 8.53 8.87 2pmdA1 ASN 149 HA -0.03 0.07 0.65 -0.75 4.76 4.70 2pmdA1 ASN 149 HB2 -0.02 -0.01 0.02 -0.04 2.88 2.82 2pmdA1 ASN 149 HB3 -0.05 0.16 0.04 -0.04 2.79 2.91 2pmdA1 ASN 149 HD21 -0.02 -0.18 0.08 -0.04 7.03 6.87 2pmdA1 ASN 149 HD22 -0.02 0.74 0.22 -0.04 7.74 8.64 2pmdA1 LYS 150 H -0.02 0.00 0.29 -0.55 8.42 8.14 2pmdA1 LYS 150 HA 0.00 -0.06 0.44 -0.75 4.32 3.94 2pmdA1 LYS 150 HB2 -0.06 0.02 0.01 -0.04 1.87 1.80 2pmdA1 LYS 150 HB3 -0.02 0.04 0.22 -0.04 1.79 1.99 2pmdA1 LYS 150 HG2 -0.02 -0.01 0.05 -0.04 1.46 1.44 2pmdA1 LYS 150 HG3 -0.04 -0.01 -0.07 -0.04 1.46 1.30 2pmdA1 LYS 150 HD2 -0.09 -0.07 -0.02 -0.04 1.69 1.46 2pmdA1 LYS 150 HD3 -0.03 0.05 -0.00 -0.04 1.68 1.65 2pmdA1 LYS 150 HE2 -0.02 -0.04 -0.16 -0.04 2.99 2.72 2pmdA1 LYS 150 HE3 -0.03 0.17 0.00 -0.04 2.99 3.10 2pmdA1 VAL 151 H -0.01 0.47 -0.18 -0.55 8.24 7.97 2pmdA1 VAL 151 HA -0.01 0.10 0.27 -0.75 4.13 3.73 2pmdA1 VAL 151 HB -0.01 0.17 0.06 -0.04 2.12 2.30 2pmdA1 VAL 151 HG13 0.01 0.02 -0.35 -0.04 0.97 0.60 2pmdA1 VAL 151 HG23 -0.01 0.01 -0.01 -0.04 0.95 0.90 2pmdA1 ASP 152 H 0.02 -0.04 -0.43 -0.55 8.40 7.40 2pmdA1 ASP 152 HA 0.01 0.17 0.45 -0.75 4.63 4.51 2pmdA1 ASP 152 HB2 0.03 0.08 0.05 -0.04 2.71 2.82 2pmdA1 ASP 152 HB3 0.05 -0.03 -0.03 -0.04 2.70 2.65 2pmdA1 VAL 153 H 0.01 0.39 -0.37 -0.55 8.24 7.71 2pmdA1 VAL 153 HA 0.01 0.22 0.89 -0.75 4.13 4.49 2pmdA1 VAL 153 HB 0.01 0.00 0.15 -0.04 2.12 2.25 2pmdA1 VAL 153 HG13 0.04 -0.04 -0.09 -0.04 0.97 0.84 2pmdA1 VAL 153 HG23 -0.00 0.14 -0.04 -0.04 0.95 1.00 2pmdA1 VAL 154 H -0.00 0.39 -0.27 -0.55 8.24 7.81 2pmdA1 VAL 154 HA -0.01 0.14 0.76 -0.75 4.13 4.28 2pmdA1 VAL 154 HB -0.01 -0.12 0.06 -0.04 2.12 2.01 2pmdA1 VAL 154 HG13 -0.01 0.06 -0.28 -0.04 0.97 0.69 2pmdA1 VAL 154 HG23 -0.01 0.02 -0.14 -0.04 0.95 0.78 2pmdA1 SER 155 H -0.01 0.10 0.14 -0.55 8.46 8.15 2pmdA1 SER 155 HA -0.01 0.22 0.56 -0.75 4.49 4.51 2pmdA1 SER 155 HB2 -0.01 -0.05 0.15 -0.04 3.95 4.00 2pmdA1 SER 155 HB3 -0.01 0.14 0.12 -0.04 3.93 4.14 2pmdA1 LYS 156 H -0.01 0.22 0.20 -0.55 8.42 8.26 2pmdA1 LYS 156 HA -0.02 0.14 0.40 -0.75 4.32 4.08 2pmdA1 LYS 156 HB2 -0.02 0.08 0.15 -0.04 1.87 2.03 2pmdA1 LYS 156 HB3 -0.02 -0.05 0.16 -0.04 1.79 1.84 2pmdA1 LYS 156 HG2 -0.03 -0.01 -0.34 -0.04 1.46 1.04 2pmdA1 LYS 156 HG3 -0.04 0.03 0.03 -0.04 1.46 1.44 2pmdA1 LYS 156 HD2 -0.02 0.02 0.02 -0.04 1.69 1.66 2pmdA1 LYS 156 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.59 2pmdA1 LYS 156 HE2 -0.04 0.00 -0.03 -0.04 2.99 2.88 2pmdA1 LYS 156 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.90 2pmdA1 GLU 157 H -0.01 0.06 -0.20 -0.55 8.60 7.89 2pmdA1 GLU 157 HA -0.02 0.14 0.42 -0.75 4.29 4.08 2pmdA1 GLU 157 HB2 -0.01 0.08 0.05 -0.04 2.09 2.17 2pmdA1 GLU 157 HB3 -0.01 0.00 0.09 -0.04 1.99 2.03 2pmdA1 GLU 157 HG2 -0.01 -0.18 0.02 -0.04 2.34 2.12 2pmdA1 GLU 157 HG3 -0.01 0.08 -0.30 -0.04 2.34 2.07 2pmdA1 GLU 158 H -0.01 0.04 -0.23 -0.55 8.60 7.86 2pmdA1 GLU 158 HA -0.00 0.09 0.48 -0.75 4.29 4.11 2pmdA1 GLU 158 HB2 -0.01 -0.09 0.15 -0.04 2.09 2.10 2pmdA1 GLU 158 HB3 -0.01 0.06 0.10 -0.04 1.99 2.10 2pmdA1 GLU 158 HG2 -0.00 0.05 -0.03 -0.04 2.34 2.32 2pmdA1 GLU 158 HG3 -0.00 -0.00 0.06 -0.04 2.34 2.35 2pmdA1 ALA 159 H -0.01 0.68 -0.12 -0.55 8.40 8.40 2pmdA1 ALA 159 HA -0.01 0.05 0.38 -0.75 4.34 4.01 2pmdA1 ALA 159 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 2pmdA1 LEU 160 H -0.02 0.53 -0.19 -0.55 8.37 8.14 2pmdA1 LEU 160 HA -0.02 0.01 0.41 -0.75 4.35 4.00 2pmdA1 LEU 160 HB2 -0.03 0.07 0.21 -0.04 1.64 1.84 2pmdA1 LEU 160 HB3 -0.04 -0.02 -0.04 -0.04 1.64 1.50 2pmdA1 LEU 160 HG -0.08 -0.05 0.01 -0.04 1.64 1.48 2pmdA1 LEU 160 HD13 -0.25 -0.01 0.04 -0.04 0.93 0.67 2pmdA1 LEU 160 HD23 -0.08 0.07 0.03 -0.04 0.89 0.87 2pmdA1 SER 161 H 0.00 0.44 -0.28 -0.55 8.46 8.08 2pmdA1 SER 161 HA 0.02 -0.01 0.42 -0.75 4.49 4.17 2pmdA1 SER 161 HB2 0.01 -0.01 0.16 -0.04 3.95 4.07 2pmdA1 SER 161 HB3 0.01 0.21 0.28 -0.04 3.93 4.39 2pmdA1 GLN 162 H 0.00 0.56 -0.05 -0.55 8.47 8.43 2pmdA1 GLN 162 HA -0.02 -0.01 0.40 -0.75 4.36 3.98 2pmdA1 GLN 162 HB2 -0.02 0.05 0.13 -0.04 2.15 2.26 2pmdA1 GLN 162 HB3 -0.05 0.09 0.11 -0.04 2.02 2.12 2pmdA1 GLN 162 HG2 -0.26 -0.05 -0.14 -0.04 2.40 1.90 2pmdA1 GLN 162 HG3 -0.02 -0.07 0.06 -0.04 2.39 2.32 2pmdA1 GLN 162 HE21 -0.06 0.28 0.08 -0.04 6.97 7.23 2pmdA1 GLN 162 HE22 0.03 0.01 0.07 -0.04 7.69 7.76 2pmdA1 TYR 163 H 0.07 0.59 -0.18 -0.55 8.29 8.21 2pmdA1 TYR 163 HA -0.17 -0.04 0.33 -0.75 4.56 3.93 2pmdA1 TYR 163 HB2 -0.08 0.03 0.12 -0.04 3.06 3.09 2pmdA1 TYR 163 HB3 -0.06 0.24 0.19 -0.04 2.98 3.30 2pmdA1 TYR 163 HD2 -0.07 -0.00 -0.20 -0.04 7.15 6.84 2pmdA1 TYR 163 HE2 -0.05 0.07 0.02 -0.04 6.85 6.85 2pmdA1 ARG 164 H 0.12 0.53 -0.22 -0.55 8.46 8.33 2pmdA1 ARG 164 HA 0.09 0.01 0.45 -0.75 4.34 4.14 2pmdA1 ARG 164 HB2 0.05 0.10 0.11 -0.04 1.90 2.12 2pmdA1 ARG 164 HB3 0.06 -0.06 0.03 -0.04 1.80 1.79 2pmdA1 ARG 164 HG2 0.09 0.46 0.18 -0.04 1.67 2.36 2pmdA1 ARG 164 HG3 0.04 -0.08 0.03 -0.04 1.67 1.62 2pmdA1 ARG 164 HD2 0.08 -0.02 0.01 -0.04 3.22 3.25 2pmdA1 ARG 164 HD3 0.22 -0.04 -0.03 -0.04 3.22 3.33 2pmdA1 GLN 165 H -0.00 0.41 -0.05 -0.55 8.47 8.29 2pmdA1 GLN 165 HA 0.10 0.02 0.34 -0.75 4.36 4.06 2pmdA1 GLN 165 HB2 0.00 0.14 0.19 -0.04 2.15 2.45 2pmdA1 GLN 165 HB3 0.41 0.01 -0.06 -0.04 2.02 2.34 2pmdA1 GLN 165 HG2 0.09 -0.03 0.05 -0.04 2.40 2.48 2pmdA1 GLN 165 HG3 0.06 0.10 0.03 -0.04 2.39 2.53 2pmdA1 GLN 165 HE21 0.07 -0.02 0.03 -0.04 6.97 7.01 2pmdA1 GLN 165 HE22 0.08 -0.02 0.02 -0.04 7.69 7.74 2pmdA1 ILE 166 H -0.38 0.55 -0.37 -0.55 8.25 7.51 2pmdA1 ILE 166 HA -0.66 -0.01 0.33 -0.75 4.18 3.08 2pmdA1 ILE 166 HB -0.57 0.22 0.10 -0.04 1.89 1.61 2pmdA1 ILE 166 HG12 -2.41 -0.10 -0.09 -0.04 1.49 -1.16 2pmdA1 ILE 166 HG13 -1.07 0.22 -0.05 -0.04 1.21 0.28 2pmdA1 ILE 166 HG23 -0.42 -0.02 -0.21 -0.04 0.93 0.23 2pmdA1 ILE 166 HD13 -0.49 -0.03 -0.16 -0.04 0.88 0.15 2pmdA1 LYS 167 H -0.25 0.58 0.03 -0.55 8.42 8.22 2pmdA1 LYS 167 HA -0.13 0.06 0.35 -0.75 4.32 3.85 2pmdA1 LYS 167 HB2 -0.19 0.13 0.19 -0.04 1.87 1.96 2pmdA1 LYS 167 HB3 -0.01 -0.01 0.04 -0.04 1.79 1.77 2pmdA1 LYS 167 HG2 0.05 -0.07 0.02 -0.04 1.46 1.43 2pmdA1 LYS 167 HG3 -0.03 0.02 0.08 -0.04 1.46 1.49 2pmdA1 LYS 167 HD2 -0.21 0.01 -0.00 -0.04 1.69 1.45 2pmdA1 LYS 167 HD3 -0.36 -0.06 0.02 -0.04 1.68 1.24 2pmdA1 LYS 167 HE2 0.03 -0.10 0.02 -0.04 2.99 2.91 2pmdA1 LYS 167 HE3 -0.04 0.15 0.05 -0.04 2.99 3.11 2pmdA1 GLN 168 H 0.02 0.63 -0.56 -0.55 8.47 8.02 2pmdA1 GLN 168 HA 0.02 0.07 0.84 -0.75 4.36 4.54 2pmdA1 GLN 168 HB2 0.03 -0.04 0.01 -0.04 2.15 2.11 2pmdA1 GLN 168 HB3 0.06 0.07 0.12 -0.04 2.02 2.23 2pmdA1 GLN 168 HG2 0.03 -0.01 0.16 -0.04 2.40 2.54 2pmdA1 GLN 168 HG3 0.02 -0.02 0.06 -0.04 2.39 2.40 2pmdA1 GLN 168 HE21 0.02 -0.04 -0.00 -0.04 6.97 6.90 2pmdA1 GLN 168 HE22 0.01 0.01 0.00 -0.04 7.69 7.67 2pmdA1 PHE 169 H 0.11 -0.18 -0.28 -0.55 8.34 7.44 2pmdA1 PHE 169 HA -0.06 0.10 0.68 -0.75 4.62 4.59 2pmdA1 PHE 169 HB2 0.19 0.18 -0.01 -0.04 3.15 3.47 2pmdA1 PHE 169 HB3 0.15 0.18 0.11 -0.04 3.06 3.46 2pmdA1 PHE 169 HD2 -0.33 0.06 -0.22 -0.04 7.28 6.75 2pmdA1 PHE 169 HE2 -1.09 -0.02 -0.03 -0.04 7.38 6.20 2pmdA1 PHE 169 HZ -0.40 -0.06 -0.00 -0.04 7.32 6.82 2pmdA1 THR 170 H 0.08 0.17 0.06 -0.55 8.28 8.04 2pmdA1 THR 170 HA -0.09 0.06 0.69 -0.75 4.39 4.30 2pmdA1 THR 170 HB -0.07 -0.19 -0.24 -0.04 4.32 3.78 2pmdA1 THR 170 HG23 0.05 0.03 -0.13 -0.04 1.22 1.14 2pmdA1 LYS 171 H -0.02 -0.06 -0.18 -0.55 8.42 7.61 2pmdA1 LYS 171 HA -0.01 0.20 0.43 -0.75 4.32 4.18 2pmdA1 LYS 171 HB2 -0.00 0.07 0.25 -0.04 1.87 2.14 2pmdA1 LYS 171 HB3 -0.03 -0.04 -0.08 -0.04 1.79 1.60 2pmdA1 LYS 171 HG2 -0.00 -0.03 -0.02 -0.04 1.46 1.37 2pmdA1 LYS 171 HG3 -0.01 -0.01 -0.21 -0.04 1.46 1.19 2pmdA1 LYS 171 HD2 0.00 0.05 0.22 -0.04 1.69 1.92 2pmdA1 LYS 171 HD3 0.01 0.04 0.08 -0.04 1.68 1.76 2pmdA1 LYS 171 HE2 0.01 -0.02 0.02 -0.04 2.99 2.95 2pmdA1 LYS 171 HE3 0.01 -0.01 0.04 -0.04 2.99 2.99 2pmdA1 GLY 172 H -0.06 0.03 -0.57 -0.55 8.43 7.28 2pmdA1 GLY 172 HA2 0.00 0.25 0.87 -0.51 4.01 4.62 2pmdA1 GLY 172 HA3 -0.02 -0.04 0.26 -0.51 4.01 3.70 2pmdA1 THR 173 H -0.02 0.43 -0.14 -0.55 8.28 8.00 2pmdA1 THR 173 HA 0.10 0.27 0.94 -0.75 4.39 4.95 2pmdA1 THR 173 HB -0.00 0.08 0.00 -0.04 4.32 4.36 2pmdA1 THR 173 HG23 -0.08 -0.16 0.05 -0.04 1.22 0.99 2pmdA1 TRP 174 H 0.38 0.18 0.18 -0.55 7.97 8.16 2pmdA1 TRP 174 HA 0.04 0.13 0.49 -0.75 4.62 4.52 2pmdA1 TRP 174 HB2 -0.01 0.07 0.13 -0.04 3.23 3.38 2pmdA1 TRP 174 HB3 0.00 -0.02 0.16 -0.04 3.23 3.33 2pmdA1 TRP 174 HD1 -0.02 0.02 -0.16 -0.04 7.22 7.02 2pmdA1 TRP 174 HE1 -0.09 0.10 -0.08 -0.04 10.20 10.08 2pmdA1 TRP 174 HE3 -0.01 -0.05 0.09 -0.04 7.59 7.59 2pmdA1 TRP 174 HZ2 -0.39 -0.02 -0.13 -0.04 7.44 6.86 2pmdA1 TRP 174 HZ3 -0.20 -0.04 0.03 -0.04 7.13 6.88 2pmdA1 TRP 174 HH2 -0.82 0.41 0.11 -0.04 7.19 6.85 2pmdA1 ALA 175 H -0.60 -0.01 -0.21 -0.55 8.40 7.03 2pmdA1 ALA 175 HA -0.35 0.15 0.48 -0.75 4.34 3.86 2pmdA1 ALA 175 HB3 -0.39 0.00 0.04 -0.04 1.41 1.02 2pmdA1 GLU 176 H -0.05 0.28 -0.64 -0.55 8.60 7.64 2pmdA1 GLU 176 HA -0.02 0.22 0.29 -0.75 4.29 4.02 2pmdA1 GLU 176 HB2 0.03 0.26 0.09 -0.04 2.09 2.42 2pmdA1 GLU 176 HB3 0.03 -0.09 -0.00 -0.04 1.99 1.88 2pmdA1 GLU 176 HG2 0.03 -0.08 -0.03 -0.04 2.34 2.23 2pmdA1 GLU 176 HG3 0.02 -0.03 -0.11 -0.04 2.34 2.17 2pmdA1 ASN 177 H 0.02 0.06 -0.36 -0.55 8.53 7.71 2pmdA1 ASN 177 HA 0.01 0.23 1.05 -0.75 4.76 5.29 2pmdA1 ASN 177 HB2 0.07 -0.00 0.02 -0.04 2.88 2.93 2pmdA1 ASN 177 HB3 0.09 -0.03 0.08 -0.04 2.79 2.89 2pmdA1 ASN 177 HD21 0.05 -0.04 -0.02 -0.04 7.03 6.97 2pmdA1 ASN 177 HD22 0.07 -0.01 0.02 -0.04 7.74 7.78 2pmdA1 VAL 178 H -0.04 0.48 0.05 -0.55 8.24 8.18 2pmdA1 VAL 178 HA -0.06 0.08 0.45 -0.75 4.13 3.85 2pmdA1 VAL 178 HB -0.08 -0.01 0.08 -0.04 2.12 2.07 2pmdA1 VAL 178 HG13 -0.07 0.09 -0.27 -0.04 0.97 0.69 2pmdA1 VAL 178 HG23 -0.02 -0.02 0.11 -0.04 0.95 0.98 2pmdA1 PRO 179 HA -0.18 0.09 0.59 -0.51 4.44 4.44 2pmdA1 PRO 179 HB2 -0.37 -0.05 -0.00 -0.04 2.28 1.82 2pmdA1 PRO 179 HB3 -0.72 0.06 0.15 -0.04 2.02 1.46 2pmdA1 PRO 179 HG2 -0.45 -0.15 0.17 -0.04 2.03 1.55 2pmdA1 PRO 179 HG3 -1.74 0.05 0.12 -0.04 2.03 0.43 2pmdA1 PRO 179 HD2 -0.28 0.33 0.43 -0.04 3.68 4.11 2pmdA1 PRO 179 HD3 -0.62 0.15 0.28 -0.04 3.65 3.42 2pmdA1 ILE 180 H -0.09 0.19 0.18 -0.55 8.25 7.98 2pmdA1 ILE 180 HA -0.14 0.35 1.02 -0.75 4.18 4.65 2pmdA1 ILE 180 HB -0.29 -0.04 0.15 -0.04 1.89 1.67 2pmdA1 ILE 180 HG12 -0.29 0.02 -0.19 -0.04 1.49 0.98 2pmdA1 ILE 180 HG13 -0.31 0.10 -0.17 -0.04 1.21 0.79 2pmdA1 ILE 180 HG23 -0.22 -0.04 -0.17 -0.04 0.93 0.46 2pmdA1 ILE 180 HD13 -0.81 -0.02 -0.05 -0.04 0.88 -0.04 2pmdA1 ILE 181 H -0.06 0.75 0.34 -0.55 8.25 8.73 2pmdA1 ILE 181 HA 0.02 0.26 1.03 -0.75 4.18 4.73 2pmdA1 ILE 181 HB -0.02 -0.07 0.01 -0.04 1.89 1.76 2pmdA1 ILE 181 HG12 -0.02 0.08 -0.22 -0.04 1.49 1.29 2pmdA1 ILE 181 HG13 -0.07 0.00 -0.38 -0.04 1.21 0.72 2pmdA1 ILE 181 HG23 0.00 -0.01 -0.20 -0.04 0.93 0.68 2pmdA1 ILE 181 HD13 -0.02 -0.00 -0.15 -0.04 0.88 0.67 2pmdA1 PRO 182 HA -0.01 0.27 0.83 -0.51 4.44 5.02 2pmdA1 PRO 182 HB2 0.01 -0.01 0.03 -0.04 2.28 2.26 2pmdA1 PRO 182 HB3 0.03 0.03 0.07 -0.04 2.02 2.11 2pmdA1 PRO 182 HG2 0.01 -0.01 0.17 -0.04 2.03 2.15 2pmdA1 PRO 182 HG3 0.02 0.05 0.09 -0.04 2.03 2.14 2pmdA1 PRO 182 HD2 0.02 0.08 0.26 -0.04 3.68 4.00 2pmdA1 PRO 182 HD3 0.06 0.30 0.17 -0.04 3.65 4.14 2pmdA1 VAL 183 H -0.01 0.64 0.30 -0.55 8.24 8.62 2pmdA1 VAL 183 HA 0.01 0.34 0.76 -0.75 4.13 4.47 2pmdA1 VAL 183 HB -0.00 -0.09 -0.01 -0.04 2.12 1.97 2pmdA1 VAL 183 HG13 -0.00 0.03 -0.47 -0.04 0.97 0.49 2pmdA1 VAL 183 HG23 -0.02 -0.05 -0.29 -0.04 0.95 0.55 2pmdA1 SER 184 H 0.01 0.44 0.10 -0.55 8.46 8.47 2pmdA1 SER 184 HA 0.00 -0.05 0.81 -0.75 4.49 4.50 2pmdA1 SER 184 HB2 0.05 0.06 -0.08 -0.04 3.95 3.94 2pmdA1 SER 184 HB3 0.06 0.08 0.04 -0.04 3.93 4.07 2pmdA1 ALA 185 H -0.03 0.13 0.09 -0.55 8.40 8.05 2pmdA1 ALA 185 HA -0.02 0.19 0.53 -0.75 4.34 4.29 2pmdA1 ALA 185 HB3 -0.03 0.04 -0.13 -0.04 1.41 1.25 2pmdA1 LEU 186 H -0.09 -0.06 -0.07 -0.55 8.37 7.61 2pmdA1 LEU 186 HA -0.11 0.16 0.39 -0.75 4.35 4.03 2pmdA1 LEU 186 HB2 -0.20 -0.12 0.11 -0.04 1.64 1.39 2pmdA1 LEU 186 HB3 -0.86 0.05 -0.03 -0.04 1.64 0.76 2pmdA1 LEU 186 HG -0.10 -0.04 -0.00 -0.04 1.64 1.45 2pmdA1 LEU 186 HD13 -0.26 0.02 -0.05 -0.04 0.93 0.60 2pmdA1 LEU 186 HD23 -0.15 0.04 0.00 -0.04 0.89 0.73 2pmdA1 HIS 187 H -0.16 -0.10 -0.23 -0.55 8.41 7.38 2pmdA1 HIS 187 HA 0.01 0.28 0.75 -0.75 4.63 4.92 2pmdA1 HIS 187 HB2 0.00 -0.09 -0.06 -0.04 3.26 3.07 2pmdA1 HIS 187 HB3 0.00 0.09 0.08 -0.04 3.20 3.34 2pmdA1 HIS 187 HD2 0.00 0.11 -0.10 -0.04 6.97 6.93 2pmdA1 HIS 187 HE1 0.00 0.01 -0.06 -0.04 7.75 7.66 2pmdA1 LYS 188 H 0.00 -0.03 -0.64 -0.55 8.42 7.20 2pmdA1 LYS 188 HA 0.02 -0.01 0.42 -0.75 4.32 3.99 2pmdA1 LYS 188 HB2 0.04 0.15 0.04 -0.04 1.87 2.06 2pmdA1 LYS 188 HB3 0.03 -0.04 0.07 -0.04 1.79 1.81 2pmdA1 LYS 188 HG2 0.01 0.06 -0.03 -0.04 1.46 1.46 2pmdA1 LYS 188 HG3 0.02 0.01 -0.39 -0.04 1.46 1.05 2pmdA1 LYS 188 HD2 0.03 -0.03 -0.05 -0.04 1.69 1.59 2pmdA1 LYS 188 HD3 0.02 0.04 0.00 -0.04 1.68 1.70 2pmdA1 LYS 188 HE2 0.02 0.01 -0.04 -0.04 2.99 2.95 2pmdA1 LYS 188 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 2pmdA1 ILE 189 H 0.02 0.23 0.18 -0.55 8.25 8.14 2pmdA1 ILE 189 HA 0.03 0.24 0.94 -0.75 4.18 4.63 2pmdA1 ILE 189 HB 0.04 -0.19 -0.01 -0.04 1.89 1.68 2pmdA1 ILE 189 HG12 0.03 0.08 0.00 -0.04 1.49 1.57 2pmdA1 ILE 189 HG13 0.07 0.17 -0.75 -0.04 1.21 0.65 2pmdA1 ILE 189 HG23 0.02 0.02 -0.20 -0.04 0.93 0.72 2pmdA1 ILE 189 HD13 0.04 -0.02 -0.09 -0.04 0.88 0.76 2pmdA1 ASN 190 H 0.02 0.26 0.14 -0.55 8.53 8.41 2pmdA1 ASN 190 HA 0.02 0.04 0.35 -0.75 4.76 4.43 2pmdA1 ASN 190 HB2 0.01 -0.05 -0.20 -0.04 2.88 2.60 2pmdA1 ASN 190 HB3 0.01 0.26 0.35 -0.04 2.79 3.37 2pmdA1 ASN 190 HD21 0.02 -0.05 0.10 -0.04 7.03 7.05 2pmdA1 ASN 190 HD22 0.01 0.67 0.20 -0.04 7.74 8.57 2pmdA1 ILE 191 H 0.02 0.10 -0.51 -0.55 8.25 7.31 2pmdA1 ILE 191 HA 0.01 0.06 0.20 -0.75 4.18 3.68 2pmdA1 ILE 191 HB 0.02 0.04 -0.06 -0.04 1.89 1.86 2pmdA1 ILE 191 HG12 0.01 -0.18 -0.18 -0.04 1.49 1.11 2pmdA1 ILE 191 HG13 0.01 0.18 -0.03 -0.04 1.21 1.32 2pmdA1 ILE 191 HG23 0.01 0.07 -0.22 -0.04 0.93 0.75 2pmdA1 ILE 191 HD13 -0.01 -0.00 -0.15 -0.04 0.88 0.68 2pmdA1 ASP 192 H 0.04 0.04 -0.34 -0.55 8.40 7.59 2pmdA1 ASP 192 HA 0.07 0.16 0.33 -0.75 4.63 4.44 2pmdA1 ASP 192 HB2 0.06 -0.13 -0.07 -0.04 2.71 2.54 2pmdA1 ASP 192 HB3 0.12 0.08 -0.35 -0.04 2.70 2.50 2pmdA1 SER 193 H 0.04 0.27 -0.32 -0.55 8.46 7.90 2pmdA1 SER 193 HA 0.05 0.05 0.47 -0.75 4.49 4.31 2pmdA1 SER 193 HB2 0.02 0.20 0.14 -0.04 3.95 4.27 2pmdA1 SER 193 HB3 0.03 0.02 0.02 -0.04 3.93 3.97 2pmdA1 LEU 194 H 0.01 0.31 -0.20 -0.55 8.37 7.95 2pmdA1 LEU 194 HA -0.00 0.04 0.30 -0.75 4.35 3.93 2pmdA1 LEU 194 HB2 -0.00 -0.03 -0.05 -0.04 1.64 1.51 2pmdA1 LEU 194 HB3 -0.00 0.19 0.02 -0.04 1.64 1.81 2pmdA1 LEU 194 HG 0.01 0.04 -0.35 -0.04 1.64 1.31 2pmdA1 LEU 194 HD13 0.00 -0.01 -0.14 -0.04 0.93 0.74 2pmdA1 LEU 194 HD23 -0.02 -0.01 -0.18 -0.04 0.89 0.63 2pmdA1 ILE 195 H -0.02 0.37 -0.31 -0.55 8.25 7.75 2pmdA1 ILE 195 HA -0.04 0.04 0.32 -0.75 4.18 3.74 2pmdA1 ILE 195 HB -0.01 0.09 0.02 -0.04 1.89 1.94 2pmdA1 ILE 195 HG12 0.03 -0.03 -0.11 -0.04 1.49 1.34 2pmdA1 ILE 195 HG13 0.01 0.05 -0.08 -0.04 1.21 1.15 2pmdA1 ILE 195 HG23 -0.10 0.01 -0.19 -0.04 0.93 0.60 2pmdA1 ILE 195 HD13 0.06 0.02 -0.15 -0.04 0.88 0.77 2pmdA1 GLU 196 H -0.16 0.30 -0.40 -0.55 8.60 7.81 2pmdA1 GLU 196 HA -1.09 0.06 0.47 -0.75 4.29 2.98 2pmdA1 GLU 196 HB2 -0.01 0.01 0.19 -0.04 2.09 2.24 2pmdA1 GLU 196 HB3 -0.02 0.15 0.23 -0.04 1.99 2.31 2pmdA1 GLU 196 HG2 0.04 0.00 -0.15 -0.04 2.34 2.19 2pmdA1 GLU 196 HG3 0.27 0.00 0.03 -0.04 2.34 2.60 2pmdA1 GLY 197 H -0.03 0.85 0.04 -0.55 8.43 8.74 2pmdA1 GLY 197 HA2 0.19 -0.01 0.32 -0.51 4.01 4.00 2pmdA1 GLY 197 HA3 0.06 0.02 0.27 -0.51 4.01 3.85 2pmdA1 ILE 198 H -0.04 0.43 -0.42 -0.55 8.25 7.67 2pmdA1 ILE 198 HA 0.06 0.07 0.61 -0.75 4.18 4.17 2pmdA1 ILE 198 HB 0.04 -0.05 -0.05 -0.04 1.89 1.79 2pmdA1 ILE 198 HG12 -0.04 0.11 -0.27 -0.04 1.49 1.25 2pmdA1 ILE 198 HG13 -0.04 0.06 -0.47 -0.04 1.21 0.72 2pmdA1 ILE 198 HG23 0.04 -0.02 -0.09 -0.04 0.93 0.81 2pmdA1 ILE 198 HD13 0.02 -0.03 -0.17 -0.04 0.88 0.66 2pmdA1 GLU 199 H -0.12 0.36 -0.35 -0.55 8.60 7.94 2pmdA1 GLU 199 HA -0.08 0.09 0.44 -0.75 4.29 3.99 2pmdA1 GLU 199 HB2 -0.29 0.14 0.22 -0.04 2.09 2.12 2pmdA1 GLU 199 HB3 -0.07 -0.07 -0.03 -0.04 1.99 1.78 2pmdA1 GLU 199 HG2 -0.21 0.12 0.01 -0.04 2.34 2.22 2pmdA1 GLU 199 HG3 -0.14 -0.06 -0.03 -0.04 2.34 2.07 2pmdA1 GLU 200 H -0.02 0.22 -0.32 -0.55 8.60 7.93 2pmdA1 GLU 200 HA -0.11 0.17 0.69 -0.75 4.29 4.28 2pmdA1 GLU 200 HB2 -0.07 0.01 0.03 -0.04 2.09 2.01 2pmdA1 GLU 200 HB3 -0.38 -0.02 -0.06 -0.04 1.99 1.48 2pmdA1 GLU 200 HG2 -0.07 -0.03 -0.06 -0.04 2.34 2.14 2pmdA1 GLU 200 HG3 -0.04 -0.00 -0.20 -0.04 2.34 2.06 2pmdA1 TYR 201 H 0.15 0.38 -0.07 -0.55 8.29 8.19 2pmdA1 TYR 201 HA 0.00 0.15 0.77 -0.75 4.56 4.73 2pmdA1 TYR 201 HB2 -0.00 0.17 0.11 -0.04 3.06 3.30 2pmdA1 TYR 201 HB3 0.01 -0.00 0.04 -0.04 2.98 2.99 2pmdA1 TYR 201 HD2 0.00 0.11 0.11 -0.04 7.15 7.33 2pmdA1 TYR 201 HE2 0.01 -0.02 0.00 -0.04 6.85 6.80 2pmdA1 ILE 202 H 0.05 0.29 -0.35 -0.55 8.25 7.68 2pmdA1 ILE 202 HA 0.03 0.18 0.93 -0.75 4.18 4.57 2pmdA1 ILE 202 HB -0.00 0.07 0.11 -0.04 1.89 2.03 2pmdA1 ILE 202 HG12 0.05 0.07 -0.32 -0.04 1.49 1.25 2pmdA1 ILE 202 HG13 0.08 -0.09 -0.40 -0.04 1.21 0.76 2pmdA1 ILE 202 HG23 -0.03 -0.00 -0.16 -0.04 0.93 0.70 2pmdA1 ILE 202 HD13 0.03 -0.03 -0.20 -0.04 0.88 0.64 2pmdA1 LYS 203 H -0.01 0.13 -0.27 -0.55 8.42 7.71 2pmdA1 LYS 203 HA -0.04 0.11 0.43 -0.75 4.32 4.06 2pmdA1 LYS 203 HB2 -0.02 -0.00 -0.14 -0.04 1.87 1.66 2pmdA1 LYS 203 HB3 -0.03 -0.02 0.03 -0.04 1.79 1.73 2pmdA1 LYS 203 HG2 -0.04 0.02 -0.32 -0.04 1.46 1.07 2pmdA1 LYS 203 HG3 -0.03 -0.03 -0.09 -0.04 1.46 1.28 2pmdA1 LYS 203 HD2 -0.06 -0.01 0.00 -0.04 1.69 1.58 2pmdA1 LYS 203 HD3 -0.03 -0.07 -0.02 -0.04 1.68 1.52 2pmdA1 LYS 203 HE2 -0.08 0.08 0.09 -0.04 2.99 3.04 2pmdA1 LYS 203 HE3 -0.05 -0.12 0.02 -0.04 2.99 2.80 2pmdA1 THR 204 H -0.05 0.07 0.11 -0.55 8.28 7.87 2pmdA1 THR 204 HA -0.05 0.10 0.49 -0.75 4.39 4.17 2pmdA1 THR 204 HB -0.04 -0.08 0.14 -0.04 4.32 4.30 2pmdA1 THR 204 HG23 -0.06 0.08 0.01 -0.04 1.22 1.21 2pmdA1 PRO 205 HA 0.02 -0.02 0.46 -0.51 4.44 4.39 2pmdA1 PRO 205 HB2 -0.02 0.05 0.08 -0.04 2.28 2.35 2pmdA1 PRO 205 HB3 0.01 -0.04 0.18 -0.04 2.02 2.13 2pmdA1 PRO 205 HG2 -0.02 0.02 0.19 -0.04 2.03 2.18 2pmdA1 PRO 205 HG3 -0.01 0.07 0.16 -0.04 2.03 2.21 2pmdA1 PRO 205 HD2 -0.04 0.07 0.28 -0.04 3.68 3.96 2pmdA1 PRO 205 HD3 -0.03 0.29 0.37 -0.04 3.65 4.24 2pmdA1 TYR 206 H 0.14 0.04 0.18 -0.55 8.29 8.10 2pmdA1 TYR 206 HA -0.02 0.06 0.46 -0.75 4.56 4.31 2pmdA1 TYR 206 HB2 -0.01 0.02 0.13 -0.04 3.06 3.15 2pmdA1 TYR 206 HB3 -0.01 -0.01 0.14 -0.04 2.98 3.06 2pmdA1 TYR 206 HD2 -0.01 0.03 -0.01 -0.04 7.15 7.12 2pmdA1 TYR 206 HE2 -0.01 -0.01 -0.03 -0.04 6.85 6.76 2pmdA1 ARG 207 H -0.57 0.14 0.16 -0.55 8.46 7.64 2pmdA1 ARG 207 HA -0.37 0.25 1.04 -0.75 4.34 4.51 2pmdA1 ARG 207 HB2 -0.21 -0.08 0.18 -0.04 1.90 1.75 2pmdA1 ARG 207 HB3 -0.19 -0.01 -0.03 -0.04 1.80 1.53 2pmdA1 ARG 207 HG2 -0.13 0.16 -0.15 -0.04 1.67 1.51 2pmdA1 ARG 207 HG3 -0.11 -0.01 -0.01 -0.04 1.67 1.50 2pmdA1 ARG 207 HD2 -0.11 -0.06 -0.03 -0.04 3.22 2.99 2pmdA1 ARG 207 HD3 -0.13 0.13 -0.18 -0.04 3.22 3.00 2pmdA1 ASP 208 H -0.39 0.27 0.08 -0.55 8.40 7.81 2pmdA1 ASP 208 HA -0.21 0.11 0.74 -0.75 4.63 4.52 2pmdA1 ASP 208 HB2 0.04 0.07 0.12 -0.04 2.71 2.90 2pmdA1 ASP 208 HB3 -0.06 0.04 0.28 -0.04 2.70 2.91 2pmdA1 LEU 209 H -0.11 0.30 0.14 -0.55 8.37 8.15 2pmdA1 LEU 209 HA -0.09 0.12 0.33 -0.75 4.35 3.96 2pmdA1 LEU 209 HB2 -0.05 -0.00 0.12 -0.04 1.64 1.66 2pmdA1 LEU 209 HB3 -0.05 0.00 0.01 -0.04 1.64 1.57 2pmdA1 LEU 209 HG -0.08 0.05 -0.03 -0.04 1.64 1.54 2pmdA1 LEU 209 HD13 -0.04 -0.01 -0.01 -0.04 0.93 0.84 2pmdA1 LEU 209 HD23 -0.07 0.00 -0.07 -0.04 0.89 0.71 2pmdA1 SER 210 H -0.03 -0.07 -0.51 -0.55 8.46 7.30 2pmdA1 SER 210 HA -0.03 0.18 0.70 -0.75 4.49 4.59 2pmdA1 SER 210 HB2 -0.01 0.01 0.05 -0.04 3.95 3.97 2pmdA1 SER 210 HB3 -0.00 -0.04 0.02 -0.04 3.93 3.86 2pmdA1 GLN 211 H -0.03 0.13 -0.08 -0.55 8.47 7.94 2pmdA1 GLN 211 HA -0.00 -0.04 0.34 -0.75 4.36 3.91 2pmdA1 GLN 211 HB2 -0.04 -0.01 0.01 -0.04 2.15 2.08 2pmdA1 GLN 211 HB3 0.01 0.05 0.06 -0.04 2.02 2.09 2pmdA1 GLN 211 HG2 0.01 -0.05 0.10 -0.04 2.40 2.42 2pmdA1 GLN 211 HG3 -0.02 0.03 0.20 -0.04 2.39 2.56 2pmdA1 GLN 211 HE21 0.00 0.08 0.09 -0.04 6.97 7.11 2pmdA1 GLN 211 HE22 -0.06 -0.01 0.17 -0.04 7.69 7.75 2pmdA1 LYS 212 H 0.00 0.03 0.15 -0.55 8.42 8.05 2pmdA1 LYS 212 HA -0.07 0.12 0.48 -0.75 4.32 4.10 2pmdA1 LYS 212 HB2 -0.01 0.00 0.09 -0.04 1.87 1.91 2pmdA1 LYS 212 HB3 -0.00 -0.04 0.15 -0.04 1.79 1.86 2pmdA1 LYS 212 HG2 0.05 -0.07 0.12 -0.04 1.46 1.52 2pmdA1 LYS 212 HG3 0.05 0.03 -0.09 -0.04 1.46 1.42 2pmdA1 LYS 212 HD2 0.06 -0.05 -0.02 -0.04 1.69 1.64 2pmdA1 LYS 212 HD3 0.04 -0.06 0.06 -0.04 1.68 1.68 2pmdA1 LYS 212 HE2 0.09 -0.00 0.11 -0.04 2.99 3.15 2pmdA1 LYS 212 HE3 0.17 -0.03 0.04 -0.04 2.99 3.13 2pmdA1 PRO 213 HA -0.34 0.29 0.45 -0.51 4.44 4.33 2pmdA1 PRO 213 HB2 -1.07 -0.14 0.02 -0.04 2.28 1.04 2pmdA1 PRO 213 HB3 -1.78 0.06 -0.10 -0.04 2.02 0.15 2pmdA1 PRO 213 HG2 -0.40 -0.02 0.19 -0.04 2.03 1.75 2pmdA1 PRO 213 HG3 -0.38 -0.01 0.25 -0.04 2.03 1.84 2pmdA1 PRO 213 HD2 -0.16 -0.07 0.27 -0.04 3.68 3.67 2pmdA1 PRO 213 HD3 -0.15 0.17 0.31 -0.04 3.65 3.94 2pmdA1 VAL 214 H -0.06 0.53 0.24 -0.55 8.24 8.40 2pmdA1 VAL 214 HA 0.07 0.32 0.86 -0.75 4.13 4.62 2pmdA1 VAL 214 HB -0.32 -0.09 0.06 -0.04 2.12 1.73 2pmdA1 VAL 214 HG13 -0.89 -0.02 -0.13 -0.04 0.97 -0.11 2pmdA1 VAL 214 HG23 -0.04 0.06 -0.31 -0.04 0.95 0.62 2pmdA1 MET 215 H -0.08 0.62 0.33 -0.55 8.47 8.79 2pmdA1 MET 215 HA -0.12 0.13 1.09 -0.75 4.52 4.87 2pmdA1 MET 215 HB2 -0.27 0.01 -0.22 -0.04 2.15 1.64 2pmdA1 MET 215 HB3 -0.37 -0.08 -0.04 -0.04 2.03 1.50 2pmdA1 MET 215 HG2 -0.21 0.12 -0.55 -0.04 2.63 1.94 2pmdA1 MET 215 HG3 -0.17 -0.04 -0.64 -0.04 2.56 1.67 2pmdA1 MET 215 HE3 -0.58 -0.01 -0.25 -0.04 2.10 1.22 2pmdA1 LEU 216 H -0.20 0.73 0.34 -0.55 8.37 8.70 2pmdA1 LEU 216 HA -0.25 0.19 0.94 -0.75 4.35 4.48 2pmdA1 LEU 216 HB2 -0.15 -0.07 0.13 -0.04 1.64 1.50 2pmdA1 LEU 216 HB3 -0.16 0.01 0.10 -0.04 1.64 1.54 2pmdA1 LEU 216 HG -0.25 0.07 0.03 -0.04 1.64 1.45 2pmdA1 LEU 216 HD13 -0.08 -0.03 -0.01 -0.04 0.93 0.76 2pmdA1 LEU 216 HD23 -0.67 -0.01 -0.14 -0.04 0.89 0.04 2pmdA1 VAL 217 H -0.16 0.78 0.27 -0.55 8.24 8.58 2pmdA1 VAL 217 HA -0.18 0.11 0.75 -0.75 4.13 4.07 2pmdA1 VAL 217 HB -0.13 0.07 0.07 -0.04 2.12 2.09 2pmdA1 VAL 217 HG13 -0.17 0.00 -0.25 -0.04 0.97 0.51 2pmdA1 VAL 217 HG23 -0.17 -0.01 -0.30 -0.04 0.95 0.43 2pmdA1 ILE 218 H -0.16 0.47 0.48 -0.55 8.25 8.49 2pmdA1 ILE 218 HA -0.11 0.18 0.96 -0.75 4.18 4.46 2pmdA1 ILE 218 HB -0.09 -0.08 0.14 -0.04 1.89 1.82 2pmdA1 ILE 218 HG12 -0.14 0.08 -0.03 -0.04 1.49 1.36 2pmdA1 ILE 218 HG13 -0.12 -0.06 -0.29 -0.04 1.21 0.69 2pmdA1 ILE 218 HG23 -0.09 0.03 -0.22 -0.04 0.93 0.60 2pmdA1 ILE 218 HD13 -0.11 -0.00 -0.14 -0.04 0.88 0.59 2pmdA1 ARG 219 H -0.21 0.54 0.36 -0.55 8.46 8.60 2pmdA1 ARG 219 HA -0.23 0.13 0.69 -0.75 4.34 4.16 2pmdA1 ARG 219 HB2 -0.18 -0.04 -0.15 -0.04 1.90 1.48 2pmdA1 ARG 219 HB3 -0.41 -0.01 -0.09 -0.04 1.80 1.25 2pmdA1 ARG 219 HG2 -0.09 0.08 0.00 -0.04 1.67 1.63 2pmdA1 ARG 219 HG3 -0.01 -0.01 -0.07 -0.04 1.67 1.53 2pmdA1 ARG 219 HD2 0.05 -0.01 -0.19 -0.04 3.22 3.03 2pmdA1 ARG 219 HD3 -0.18 -0.06 0.06 -0.04 3.22 2.99 2pmdA1 SER 220 H -0.56 0.32 0.22 -0.55 8.46 7.90 2pmdA1 SER 220 HA -0.72 0.13 0.66 -0.75 4.49 3.81 2pmdA1 SER 220 HB2 -0.23 0.10 0.18 -0.04 3.95 3.96 2pmdA1 SER 220 HB3 -0.26 0.06 -0.27 -0.04 3.93 3.43 2pmdA1 PHE 221 H -0.19 0.58 0.26 -0.55 8.34 8.43 2pmdA1 PHE 221 HA -0.03 0.06 0.19 -0.75 4.62 4.08 2pmdA1 PHE 221 HB2 -0.03 0.04 -0.10 -0.04 3.15 3.02 2pmdA1 PHE 221 HB3 -0.03 0.04 0.13 -0.04 3.06 3.16 2pmdA1 PHE 221 HD2 -0.05 0.01 -0.17 -0.04 7.28 7.03 2pmdA1 PHE 221 HE2 -0.06 0.04 -0.26 -0.04 7.38 7.06 2pmdA1 PHE 221 HZ -0.08 0.08 -0.17 -0.04 7.32 7.11 2pmdA1 ASP 222 H 0.15 0.20 0.09 -0.55 8.40 8.30 2pmdA1 ASP 222 HA 0.05 0.12 0.82 -0.75 4.63 4.87 2pmdA1 ASP 222 HB2 0.04 0.01 0.08 -0.04 2.71 2.79 2pmdA1 ASP 222 HB3 0.04 0.04 0.23 -0.04 2.70 2.97 2pmdA1 VAL 223 H 0.02 0.24 -0.01 -0.55 8.24 7.94 2pmdA1 VAL 223 HA -0.10 0.08 0.25 -0.75 4.13 3.61 2pmdA1 VAL 223 HB -0.07 0.03 -0.03 -0.04 2.12 2.01 2pmdA1 VAL 223 HG13 -0.09 0.00 -0.10 -0.04 0.97 0.74 2pmdA1 VAL 223 HG23 -0.03 0.00 -0.04 -0.04 0.95 0.84 2pmdA1 ASN 224 H -0.02 -0.03 -0.35 -0.55 8.53 7.58 2pmdA1 ASN 224 HA -0.03 -0.01 0.40 -0.75 4.76 4.37 2pmdA1 ASN 224 HB2 -0.01 -0.03 0.02 -0.04 2.88 2.82 2pmdA1 ASN 224 HB3 -0.02 0.07 -0.02 -0.04 2.79 2.79 2pmdA1 ASN 224 HD21 -0.06 0.23 0.15 -0.04 7.03 7.31 2pmdA1 ASN 224 HD22 -0.03 -0.06 0.02 -0.04 7.74 7.63 2pmdA1 LYS 225 H -0.02 0.05 0.20 -0.55 8.42 8.09 2pmdA1 LYS 225 HA -0.02 0.19 0.70 -0.75 4.32 4.44 2pmdA1 LYS 225 HB2 -0.02 -0.04 0.04 -0.04 1.87 1.81 2pmdA1 LYS 225 HB3 -0.02 0.03 0.13 -0.04 1.79 1.89 2pmdA1 LYS 225 HG2 -0.03 -0.02 0.09 -0.04 1.46 1.45 2pmdA1 LYS 225 HG3 -0.03 -0.03 0.04 -0.04 1.46 1.40 2pmdA1 LYS 225 HD2 -0.04 0.18 -0.26 -0.04 1.69 1.53 2pmdA1 LYS 225 HD3 -0.05 -0.01 -0.00 -0.04 1.68 1.57 2pmdA1 LYS 225 HE2 -0.03 -0.06 0.02 -0.04 2.99 2.87 2pmdA1 LYS 225 HE3 -0.03 0.02 0.08 -0.04 2.99 3.02 2pmdA1 PRO 226 HA 0.01 0.01 0.46 -0.51 4.44 4.41 2pmdA1 PRO 226 HB2 -0.00 0.02 0.08 -0.04 2.28 2.33 2pmdA1 PRO 226 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 2pmdA1 PRO 226 HG2 -0.00 0.03 0.09 -0.04 2.03 2.11 2pmdA1 PRO 226 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 2pmdA1 PRO 226 HD2 -0.01 0.09 0.22 -0.04 3.68 3.94 2pmdA1 PRO 226 HD3 -0.01 0.20 0.24 -0.04 3.65 4.04 2pmdA1 GLY 227 H 0.01 0.14 0.16 -0.55 8.43 8.20 2pmdA1 GLY 227 HA2 0.01 -0.02 0.32 -0.51 4.01 3.82 2pmdA1 GLY 227 HA3 0.01 0.16 0.65 -0.51 4.01 4.32 2pmdA1 THR 228 H 0.01 0.41 -0.30 -0.55 8.28 7.84 2pmdA1 THR 228 HA 0.00 -0.01 0.29 -0.75 4.39 3.92 2pmdA1 THR 228 HB 0.01 -0.04 0.01 -0.04 4.32 4.26 2pmdA1 THR 228 HG23 -0.02 -0.00 -0.22 -0.04 1.22 0.94 2pmdA1 GLN 229 H 0.01 0.10 0.15 -0.55 8.47 8.19 2pmdA1 GLN 229 HA 0.06 0.14 0.68 -0.75 4.36 4.49 2pmdA1 GLN 229 HB2 0.02 -0.02 0.10 -0.04 2.15 2.21 2pmdA1 GLN 229 HB3 0.05 -0.07 0.06 -0.04 2.02 2.02 2pmdA1 GLN 229 HG2 0.01 0.04 0.07 -0.04 2.40 2.49 2pmdA1 GLN 229 HG3 0.02 -0.00 0.04 -0.04 2.39 2.40 2pmdA1 GLN 229 HE21 0.02 -0.09 -0.04 -0.04 6.97 6.82 2pmdA1 GLN 229 HE22 0.02 0.47 -0.08 -0.04 7.69 8.06 2pmdA1 PHE 230 H 0.20 0.18 0.15 -0.55 8.34 8.33 2pmdA1 PHE 230 HA -0.00 0.10 0.27 -0.75 4.62 4.24 2pmdA1 PHE 230 HB2 0.00 0.03 0.15 -0.04 3.15 3.29 2pmdA1 PHE 230 HB3 0.00 -0.02 0.08 -0.04 3.06 3.09 2pmdA1 PHE 230 HD2 0.00 0.00 -0.07 -0.04 7.28 7.17 2pmdA1 PHE 230 HE2 0.01 0.00 -0.02 -0.04 7.38 7.33 2pmdA1 PHE 230 HZ 0.01 0.00 -0.01 -0.04 7.32 7.28 2pmdA1 ASN 231 H 0.11 0.07 -0.16 -0.55 8.53 8.00 2pmdA1 ASN 231 HA -0.05 0.14 0.49 -0.75 4.76 4.59 2pmdA1 ASN 231 HB2 0.03 0.04 0.13 -0.04 2.88 3.05 2pmdA1 ASN 231 HB3 0.09 -0.05 0.08 -0.04 2.79 2.87 2pmdA1 ASN 231 HD21 0.01 -0.00 -0.07 -0.04 7.03 6.93 2pmdA1 ASN 231 HD22 0.02 0.01 -0.01 -0.04 7.74 7.72 2pmdA1 GLU 232 H -0.04 0.43 -0.60 -0.55 8.60 7.85 2pmdA1 GLU 232 HA -0.05 0.23 0.93 -0.75 4.29 4.65 2pmdA1 GLU 232 HB2 -0.01 -0.14 -0.08 -0.04 2.09 1.82 2pmdA1 GLU 232 HB3 -0.02 -0.05 0.05 -0.04 1.99 1.92 2pmdA1 GLU 232 HG2 -0.01 -0.05 0.03 -0.04 2.34 2.27 2pmdA1 GLU 232 HG3 -0.03 0.02 0.12 -0.04 2.34 2.41 2pmdA1 LEU 233 H -0.16 0.24 -0.09 -0.55 8.37 7.82 2pmdA1 LEU 233 HA -0.07 0.07 0.66 -0.75 4.35 4.26 2pmdA1 LEU 233 HB2 -0.10 0.03 0.07 -0.04 1.64 1.60 2pmdA1 LEU 233 HB3 -0.07 -0.06 -0.02 -0.04 1.64 1.44 2pmdA1 LEU 233 HG -0.30 -0.02 0.06 -0.04 1.64 1.35 2pmdA1 LEU 233 HD13 -0.40 -0.02 -0.04 -0.04 0.93 0.43 2pmdA1 LEU 233 HD23 -0.13 -0.02 -0.03 -0.04 0.89 0.67 2pmdA1 LYS 234 H -0.07 0.01 0.16 -0.55 8.42 7.96 2pmdA1 LYS 234 HA -0.10 0.16 0.69 -0.75 4.32 4.31 2pmdA1 LYS 234 HB2 -0.06 -0.07 0.04 -0.04 1.87 1.74 2pmdA1 LYS 234 HB3 -0.09 0.02 0.12 -0.04 1.79 1.80 2pmdA1 LYS 234 HG2 -0.07 0.06 -0.09 -0.04 1.46 1.32 2pmdA1 LYS 234 HG3 -0.06 -0.03 -0.00 -0.04 1.46 1.33 2pmdA1 LYS 234 HD2 -0.05 0.01 -0.03 -0.04 1.69 1.58 2pmdA1 LYS 234 HD3 -0.06 -0.01 -0.02 -0.04 1.68 1.54 2pmdA1 LYS 234 HE2 -0.08 -0.01 -0.02 -0.04 2.99 2.84 2pmdA1 LYS 234 HE3 -0.11 -0.03 0.05 -0.04 2.99 2.86 2pmdA1 GLY 235 H -0.14 0.12 0.18 -0.55 8.43 8.04 2pmdA1 GLY 235 HA2 -0.06 0.12 0.44 -0.51 4.01 4.00 2pmdA1 GLY 235 HA3 -0.11 0.09 0.31 -0.51 4.01 3.79 2pmdA1 GLY 236 H -0.02 0.43 0.11 -0.55 8.43 8.40 2pmdA1 GLY 236 HA2 0.00 0.05 0.45 -0.51 4.01 4.00 2pmdA1 GLY 236 HA3 -0.01 -0.06 0.21 -0.51 4.01 3.64 2pmdA1 VAL 237 H 0.04 0.42 0.34 -0.55 8.24 8.49 2pmdA1 VAL 237 HA -0.01 0.25 1.01 -0.75 4.13 4.63 2pmdA1 VAL 237 HB 0.37 -0.08 0.01 -0.04 2.12 2.38 2pmdA1 VAL 237 HG13 0.17 0.01 -0.32 -0.04 0.97 0.80 2pmdA1 VAL 237 HG23 0.03 0.02 -0.16 -0.04 0.95 0.80 2pmdA1 ILE 238 H -0.08 0.79 0.26 -0.55 8.25 8.68 2pmdA1 ILE 238 HA -0.26 0.14 1.21 -0.75 4.18 4.51 2pmdA1 ILE 238 HB -0.15 -0.00 0.02 -0.04 1.89 1.71 2pmdA1 ILE 238 HG12 -0.15 0.05 -0.15 -0.04 1.49 1.20 2pmdA1 ILE 238 HG13 -0.11 -0.14 -0.52 -0.04 1.21 0.41 2pmdA1 ILE 238 HG23 -0.20 0.02 -0.31 -0.04 0.93 0.39 2pmdA1 ILE 238 HD13 -0.12 0.00 -0.23 -0.04 0.88 0.50 2pmdA1 GLY 239 H -0.37 0.74 0.19 -0.55 8.43 8.44 2pmdA1 GLY 239 HA2 -0.17 0.29 1.00 -0.51 4.01 4.62 2pmdA1 GLY 239 HA3 -0.19 -0.03 0.29 -0.51 4.01 3.56 2pmdA1 GLY 240 H -0.20 0.76 0.37 -0.55 8.43 8.82 2pmdA1 GLY 240 HA2 -0.16 -0.10 0.55 -0.51 4.01 3.78 2pmdA1 GLY 240 HA3 -0.18 0.18 0.46 -0.51 4.01 3.96 2pmdA1 SER 241 H -0.14 0.53 0.31 -0.55 8.46 8.62 2pmdA1 SER 241 HA -0.08 0.18 1.02 -0.75 4.49 4.86 2pmdA1 SER 241 HB2 -0.07 -0.09 -0.10 -0.04 3.95 3.65 2pmdA1 SER 241 HB3 -0.08 -0.04 0.00 -0.04 3.93 3.77 2pmdA1 ILE 242 H 0.00 0.27 0.07 -0.55 8.25 8.05 2pmdA1 ILE 242 HA -0.01 0.02 0.83 -0.75 4.18 4.26 2pmdA1 ILE 242 HB 0.08 0.15 -0.22 -0.04 1.89 1.85 2pmdA1 ILE 242 HG12 0.09 -0.05 -0.23 -0.04 1.49 1.27 2pmdA1 ILE 242 HG13 -0.02 -0.12 -0.24 -0.04 1.21 0.80 2pmdA1 ILE 242 HG23 0.13 0.02 -0.33 -0.04 0.93 0.72 2pmdA1 ILE 242 HD13 0.23 0.02 -0.23 -0.04 0.88 0.86 2pmdA1 ILE 243 H -0.09 0.47 0.42 -0.55 8.25 8.50 2pmdA1 ILE 243 HA -0.05 0.15 0.66 -0.75 4.18 4.18 2pmdA1 ILE 243 HB -0.28 0.01 0.08 -0.04 1.89 1.65 2pmdA1 ILE 243 HG12 -0.21 -0.08 -0.02 -0.04 1.49 1.14 2pmdA1 ILE 243 HG13 -0.22 -0.06 -0.01 -0.04 1.21 0.88 2pmdA1 ILE 243 HG23 -0.01 -0.00 -0.11 -0.04 0.93 0.77 2pmdA1 ILE 243 HD13 -0.05 0.00 -0.12 -0.04 0.88 0.67 2pmdA1 GLN 244 H -0.06 0.34 0.22 -0.55 8.47 8.42 2pmdA1 GLN 244 HA -0.06 0.13 0.55 -0.75 4.36 4.24 2pmdA1 GLN 244 HB2 -0.03 -0.07 0.07 -0.04 2.15 2.08 2pmdA1 GLN 244 HB3 0.00 0.11 -0.15 -0.04 2.02 1.93 2pmdA1 GLN 244 HG2 -0.08 -0.13 -0.08 -0.04 2.40 2.07 2pmdA1 GLN 244 HG3 -0.05 0.24 -0.23 -0.04 2.39 2.31 2pmdA1 GLN 244 HE21 0.11 -0.12 -0.03 -0.04 6.97 6.89 2pmdA1 GLN 244 HE22 0.02 0.58 -0.09 -0.04 7.69 8.16 2pmdA1 GLY 245 H -0.09 0.10 0.05 -0.55 8.43 7.95 2pmdA1 GLY 245 HA2 -0.11 0.10 0.20 -0.51 4.01 3.68 2pmdA1 GLY 245 HA3 -0.18 0.09 0.19 -0.51 4.01 3.60 2pmdA1 LEU 246 H -0.28 0.29 0.23 -0.55 8.37 8.06 2pmdA1 LEU 246 HA -0.06 0.30 0.66 -0.75 4.35 4.51 2pmdA1 LEU 246 HB2 -0.01 -0.05 -0.07 -0.04 1.64 1.47 2pmdA1 LEU 246 HB3 -0.06 0.06 -0.27 -0.04 1.64 1.32 2pmdA1 LEU 246 HG -0.09 0.03 -0.06 -0.04 1.64 1.48 2pmdA1 LEU 246 HD13 -0.02 -0.02 -0.50 -0.04 0.93 0.34 2pmdA1 LEU 246 HD23 -0.03 -0.02 -0.10 -0.04 0.89 0.70 2pmdA1 PHE 247 H 0.17 0.48 0.25 -0.55 8.34 8.68 2pmdA1 PHE 247 HA -0.00 0.15 0.89 -0.75 4.62 4.91 2pmdA1 PHE 247 HB2 -0.01 0.01 -0.03 -0.04 3.15 3.08 2pmdA1 PHE 247 HB3 -0.01 -0.00 -0.08 -0.04 3.06 2.92 2pmdA1 PHE 247 HD2 -0.03 0.04 -0.18 -0.04 7.28 7.07 2pmdA1 PHE 247 HE2 -0.07 -0.01 -0.47 -0.04 7.38 6.78 2pmdA1 PHE 247 HZ -0.10 0.21 -0.56 -0.04 7.32 6.83 2pmdA1 LYS 248 H 0.14 0.19 0.14 -0.55 8.42 8.34 2pmdA1 LYS 248 HA 0.10 0.25 1.05 -0.75 4.32 4.97 2pmdA1 LYS 248 HB2 0.06 -0.04 -0.00 -0.04 1.87 1.84 2pmdA1 LYS 248 HB3 0.06 0.11 0.02 -0.04 1.79 1.94 2pmdA1 LYS 248 HG2 0.05 0.01 -0.15 -0.04 1.46 1.32 2pmdA1 LYS 248 HG3 0.03 -0.05 -0.32 -0.04 1.46 1.08 2pmdA1 LYS 248 HD2 0.02 -0.01 -0.06 -0.04 1.69 1.60 2pmdA1 LYS 248 HD3 0.03 0.02 -0.06 -0.04 1.68 1.63 2pmdA1 LYS 248 HE2 0.02 -0.01 -0.09 -0.04 2.99 2.86 2pmdA1 LYS 248 HE3 -0.00 0.02 -0.09 -0.04 2.99 2.88 2pmdA1 VAL 249 H 0.09 0.58 0.24 -0.55 8.24 8.59 2pmdA1 VAL 249 HA 0.08 -0.07 0.29 -0.75 4.13 3.67 2pmdA1 VAL 249 HB 0.07 -0.03 0.12 -0.04 2.12 2.23 2pmdA1 VAL 249 HG13 0.07 -0.03 -0.26 -0.04 0.97 0.71 2pmdA1 VAL 249 HG23 0.08 0.10 0.09 -0.04 0.95 1.19 2pmdA1 ASP 250 H 0.10 0.58 0.35 -0.55 8.40 8.87 2pmdA1 ASP 250 HA 0.09 0.05 0.39 -0.75 4.63 4.40 2pmdA1 ASP 250 HB2 0.06 0.38 -0.07 -0.04 2.71 3.04 2pmdA1 ASP 250 HB3 0.04 -0.08 0.20 -0.04 2.70 2.82 2pmdA1 GLN 251 H 0.08 0.30 0.02 -0.55 8.47 8.33 2pmdA1 GLN 251 HA 0.05 0.11 0.67 -0.75 4.36 4.44 2pmdA1 GLN 251 HB2 0.13 -0.03 0.09 -0.04 2.15 2.30 2pmdA1 GLN 251 HB3 0.10 0.04 0.10 -0.04 2.02 2.21 2pmdA1 GLN 251 HG2 0.05 0.02 -0.01 -0.04 2.40 2.43 2pmdA1 GLN 251 HG3 0.09 0.25 0.05 -0.04 2.39 2.74 2pmdA1 GLN 251 HE21 -0.03 0.09 0.06 -0.04 6.97 7.05 2pmdA1 GLN 251 HE22 0.02 0.01 0.03 -0.04 7.69 7.70 2pmdA1 GLU 252 H 0.06 0.12 0.26 -0.55 8.60 8.49 2pmdA1 GLU 252 HA 0.06 0.17 0.80 -0.75 4.29 4.56 2pmdA1 GLU 252 HB2 0.05 -0.03 0.22 -0.04 2.09 2.30 2pmdA1 GLU 252 HB3 0.11 -0.06 0.07 -0.04 1.99 2.06 2pmdA1 GLU 252 HG2 0.04 -0.01 0.03 -0.04 2.34 2.35 2pmdA1 GLU 252 HG3 0.07 0.07 0.06 -0.04 2.34 2.49 2pmdA1 ILE 253 H 0.08 0.78 0.46 -0.55 8.25 9.02 2pmdA1 ILE 253 HA 0.07 0.03 1.03 -0.75 4.18 4.56 2pmdA1 ILE 253 HB -0.02 0.07 0.08 -0.04 1.89 1.98 2pmdA1 ILE 253 HG12 0.04 0.00 -0.20 -0.04 1.49 1.28 2pmdA1 ILE 253 HG13 -0.01 -0.04 -0.33 -0.04 1.21 0.79 2pmdA1 ILE 253 HG23 0.12 -0.02 -0.38 -0.04 0.93 0.60 2pmdA1 ILE 253 HD13 -0.08 -0.01 -0.30 -0.04 0.88 0.45 2pmdA1 LYS 254 H -0.07 0.56 0.26 -0.55 8.42 8.61 2pmdA1 LYS 254 HA -0.30 0.30 0.85 -0.75 4.32 4.41 2pmdA1 LYS 254 HB2 -0.85 -0.02 -0.11 -0.04 1.87 0.86 2pmdA1 LYS 254 HB3 -0.93 -0.01 -0.23 -0.04 1.79 0.58 2pmdA1 LYS 254 HG2 -0.13 -0.02 -0.42 -0.04 1.46 0.85 2pmdA1 LYS 254 HG3 -0.19 -0.04 -0.33 -0.04 1.46 0.86 2pmdA1 LYS 254 HD2 -0.34 -0.04 -0.14 -0.04 1.69 1.12 2pmdA1 LYS 254 HD3 -0.13 0.13 -0.05 -0.04 1.68 1.59 2pmdA1 LYS 254 HE2 0.00 0.05 -0.17 -0.04 2.99 2.83 2pmdA1 LYS 254 HE3 -0.04 -0.10 -0.17 -0.04 2.99 2.63 2pmdA1 VAL 255 H -0.22 0.47 0.32 -0.55 8.24 8.26 2pmdA1 VAL 255 HA -0.12 0.36 1.07 -0.75 4.13 4.69 2pmdA1 VAL 255 HB -0.08 -0.14 0.13 -0.04 2.12 1.99 2pmdA1 VAL 255 HG13 -0.08 0.01 -0.13 -0.04 0.97 0.73 2pmdA1 VAL 255 HG23 -0.10 0.04 -0.16 -0.04 0.95 0.69 2pmdA1 LEU 256 H -0.07 0.64 0.35 -0.55 8.37 8.73 2pmdA1 LEU 256 HA -0.03 0.14 0.54 -0.75 4.35 4.25 2pmdA1 LEU 256 HB2 -0.01 -0.02 0.02 -0.04 1.64 1.59 2pmdA1 LEU 256 HB3 -0.02 0.05 -0.07 -0.04 1.64 1.56 2pmdA1 LEU 256 HG -0.08 -0.07 -0.48 -0.04 1.64 0.97 2pmdA1 LEU 256 HD13 0.01 0.03 -0.18 -0.04 0.93 0.75 2pmdA1 LEU 256 HD23 -0.04 0.05 -0.22 -0.04 0.89 0.64 2pmdA1 PRO 257 HA -0.04 0.05 0.22 -0.51 4.44 4.16 2pmdA1 PRO 257 HB2 -0.08 0.06 -0.18 -0.04 2.28 2.04 2pmdA1 PRO 257 HB3 -0.31 -0.02 -0.08 -0.04 2.02 1.56 2pmdA1 PRO 257 HG2 -0.44 0.19 0.00 -0.04 2.03 1.75 2pmdA1 PRO 257 HG3 -0.26 -0.08 -0.21 -0.04 2.03 1.44 2pmdA1 PRO 257 HD2 -0.06 0.11 0.12 -0.04 3.68 3.81 2pmdA1 PRO 257 HD3 -0.10 0.17 0.47 -0.04 3.65 4.15 2pmdA1 GLY 258 H 0.04 0.15 -0.30 -0.55 8.43 7.77 2pmdA1 GLY 258 HA2 -0.01 -0.01 0.21 -0.51 4.01 3.70 2pmdA1 GLY 258 HA3 0.04 0.12 0.71 -0.51 4.01 4.37 2pmdA1 LEU 259 H 0.03 0.57 0.03 -0.55 8.37 8.45 2pmdA1 LEU 259 HA -0.06 0.09 0.59 -0.75 4.35 4.22 2pmdA1 LEU 259 HB2 -0.01 -0.07 0.05 -0.04 1.64 1.58 2pmdA1 LEU 259 HB3 0.00 0.16 0.18 -0.04 1.64 1.94 2pmdA1 LEU 259 HG -0.06 0.02 -0.43 -0.04 1.64 1.13 2pmdA1 LEU 259 HD13 -0.05 -0.03 0.00 -0.04 0.93 0.82 2pmdA1 LEU 259 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.80 2pmdA1 ARG 260 H -0.25 0.18 0.15 -0.55 8.46 7.98 2pmdA1 ARG 260 HA -1.02 0.14 0.62 -0.75 4.34 3.33 2pmdA1 ARG 260 HB2 -1.09 0.05 0.03 -0.04 1.90 0.85 2pmdA1 ARG 260 HB3 -0.31 -0.02 0.17 -0.04 1.80 1.61 2pmdA1 ARG 260 HG2 -0.19 -0.05 -0.49 -0.04 1.67 0.90 2pmdA1 ARG 260 HG3 -0.36 -0.01 -0.10 -0.04 1.67 1.16 2pmdA1 ARG 260 HD2 -0.01 0.04 -0.03 -0.04 3.22 3.18 2pmdA1 ARG 260 HD3 -0.08 -0.01 -0.03 -0.04 3.22 3.06 2pmdA1 VAL 261 H -0.16 0.94 0.51 -0.55 8.24 8.97 2pmdA1 VAL 261 HA -0.06 0.09 0.88 -0.75 4.13 4.29 2pmdA1 VAL 261 HB 0.00 0.07 0.10 -0.04 2.12 2.25 2pmdA1 VAL 261 HG13 -0.00 -0.04 -0.08 -0.04 0.97 0.81 2pmdA1 VAL 261 HG23 -0.03 0.03 -0.19 -0.04 0.95 0.72 2pmdA1 GLU 262 H -0.02 0.14 -0.01 -0.55 8.60 8.17 2pmdA1 GLU 262 HA 0.02 0.49 0.79 -0.75 4.29 4.84 2pmdA1 GLU 262 HB2 0.01 -0.06 -0.09 -0.04 2.09 1.91 2pmdA1 GLU 262 HB3 0.03 0.03 -0.20 -0.04 1.99 1.81 2pmdA1 GLU 262 HG2 -0.01 -0.04 0.06 -0.04 2.34 2.31 2pmdA1 GLU 262 HG3 0.00 -0.01 -0.01 -0.04 2.34 2.28 2pmdA1 LYS 263 H 0.01 0.30 -0.13 -0.55 8.42 8.04 2pmdA1 LYS 263 HA 0.00 0.02 0.58 -0.75 4.32 4.17 2pmdA1 LYS 263 HB2 0.01 0.09 0.05 -0.04 1.87 1.97 2pmdA1 LYS 263 HB3 0.00 -0.02 -0.00 -0.04 1.79 1.73 2pmdA1 LYS 263 HG2 0.01 -0.02 -0.06 -0.04 1.46 1.35 2pmdA1 LYS 263 HG3 0.01 0.03 -0.02 -0.04 1.46 1.44 2pmdA1 LYS 263 HD2 0.00 0.01 -0.01 -0.04 1.69 1.66 2pmdA1 LYS 263 HD3 0.00 -0.04 0.04 -0.04 1.68 1.64 2pmdA1 LYS 263 HE2 0.00 0.03 -0.05 -0.04 2.99 2.93 2pmdA1 LYS 263 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 2pmdA1 GLN 264 H 0.00 0.13 0.18 -0.55 8.47 8.23 2pmdA1 GLN 264 HA -0.00 0.02 0.34 -0.75 4.36 3.96 2pmdA1 GLN 264 HB2 -0.01 0.22 -0.01 -0.04 2.15 2.31 2pmdA1 GLN 264 HB3 -0.01 0.01 0.22 -0.04 2.02 2.20 2pmdA1 GLN 264 HG2 -0.01 0.02 -0.01 -0.04 2.40 2.37 2pmdA1 GLN 264 HG3 -0.00 -0.01 0.05 -0.04 2.39 2.38 2pmdA1 GLN 264 HE21 0.00 0.02 -0.02 -0.04 6.97 6.93 2pmdA1 GLN 264 HE22 -0.00 0.01 0.01 -0.04 7.69 7.68 2pmdA1 GLY 265 H 0.00 0.15 -0.25 -0.55 8.43 7.79 2pmdA1 GLY 265 HA2 0.01 0.01 0.21 -0.51 4.01 3.73 2pmdA1 GLY 265 HA3 0.00 0.03 0.31 -0.51 4.01 3.84 2pmdA1 LYS 266 H -0.00 0.42 -1.09 -0.55 8.42 7.19 2pmdA1 LYS 266 HA -0.00 0.08 0.90 -0.75 4.32 4.54 2pmdA1 LYS 266 HB2 -0.02 0.11 0.10 -0.04 1.87 2.02 2pmdA1 LYS 266 HB3 -0.05 0.05 -0.02 -0.04 1.79 1.73 2pmdA1 LYS 266 HG2 -0.04 -0.04 -0.00 -0.04 1.46 1.34 2pmdA1 LYS 266 HG3 -0.02 0.14 -0.08 -0.04 1.46 1.47 2pmdA1 LYS 266 HD2 -0.06 -0.01 0.00 -0.04 1.69 1.58 2pmdA1 LYS 266 HD3 -0.04 -0.06 0.01 -0.04 1.68 1.55 2pmdA1 LYS 266 HE2 -0.03 -0.08 0.01 -0.04 2.99 2.85 2pmdA1 LYS 266 HE3 -0.02 0.03 0.05 -0.04 2.99 3.01 2pmdA1 VAL 267 H 0.04 0.11 0.15 -0.55 8.24 7.99 2pmdA1 VAL 267 HA 0.09 0.09 0.52 -0.75 4.13 4.08 2pmdA1 VAL 267 HB 0.34 -0.00 0.04 -0.04 2.12 2.45 2pmdA1 VAL 267 HG13 0.12 0.00 0.02 -0.04 0.97 1.06 2pmdA1 VAL 267 HG23 0.27 0.01 -0.02 -0.04 0.95 1.17 2pmdA1 SER 268 H 0.18 0.38 0.33 -0.55 8.46 8.81 2pmdA1 SER 268 HA 0.58 0.01 0.45 -0.75 4.49 4.78 2pmdA1 SER 268 HB2 0.17 -0.03 0.07 -0.04 3.95 4.11 2pmdA1 SER 268 HB3 0.07 0.18 -0.07 -0.04 3.93 4.06 2pmdA1 TYR 269 H 0.61 0.19 0.14 -0.55 8.29 8.68 2pmdA1 TYR 269 HA 0.09 0.35 1.09 -0.75 4.56 5.34 2pmdA1 TYR 269 HB2 0.06 -0.05 0.00 -0.04 3.06 3.04 2pmdA1 TYR 269 HB3 0.01 0.11 -0.50 -0.04 2.98 2.56 2pmdA1 TYR 269 HD2 0.12 -0.08 -0.44 -0.04 7.15 6.70 2pmdA1 TYR 269 HE2 0.02 0.04 -0.09 -0.04 6.85 6.78 2pmdA1 GLU 270 H 0.07 0.52 0.24 -0.55 8.60 8.89 2pmdA1 GLU 270 HA 0.13 0.20 0.98 -0.75 4.29 4.85 2pmdA1 GLU 270 HB2 0.10 0.04 0.07 -0.04 2.09 2.26 2pmdA1 GLU 270 HB3 0.09 -0.03 0.03 -0.04 1.99 2.04 2pmdA1 GLU 270 HG2 0.04 -0.00 0.04 -0.04 2.34 2.38 2pmdA1 GLU 270 HG3 0.05 -0.03 0.21 -0.04 2.34 2.53 2pmdA1 PRO 271 HA -0.02 0.14 0.51 -0.51 4.44 4.56 2pmdA1 PRO 271 HB2 -0.36 -0.04 -0.11 -0.04 2.28 1.72 2pmdA1 PRO 271 HB3 -0.07 0.07 0.01 -0.04 2.02 2.00 2pmdA1 PRO 271 HG2 0.32 -0.04 -0.00 -0.04 2.03 2.26 2pmdA1 PRO 271 HG3 0.15 0.05 0.03 -0.04 2.03 2.22 2pmdA1 PRO 271 HD2 0.14 0.02 0.24 -0.04 3.68 4.04 2pmdA1 PRO 271 HD3 0.10 0.21 0.20 -0.04 3.65 4.12 2pmdA1 ILE 272 H -0.12 0.35 0.34 -0.55 8.25 8.27 2pmdA1 ILE 272 HA 0.08 0.17 0.91 -0.75 4.18 4.59 2pmdA1 ILE 272 HB -0.06 -0.07 0.18 -0.04 1.89 1.90 2pmdA1 ILE 272 HG12 0.02 0.09 -0.00 -0.04 1.49 1.55 2pmdA1 ILE 272 HG13 -0.00 -0.14 0.02 -0.04 1.21 1.05 2pmdA1 ILE 272 HG23 0.01 0.00 -0.15 -0.04 0.93 0.75 2pmdA1 ILE 272 HD13 -0.02 0.01 -0.17 -0.04 0.88 0.66 2pmdA1 PHE 273 H 0.31 0.19 0.21 -0.55 8.34 8.48 2pmdA1 PHE 273 HA 0.01 0.31 1.14 -0.75 4.62 5.32 2pmdA1 PHE 273 HB2 0.01 -0.05 0.12 -0.04 3.15 3.18 2pmdA1 PHE 273 HB3 0.00 0.02 0.09 -0.04 3.06 3.13 2pmdA1 PHE 273 HD2 0.01 0.01 -0.04 -0.04 7.28 7.22 2pmdA1 PHE 273 HE2 0.02 0.09 -0.06 -0.04 7.38 7.40 2pmdA1 PHE 273 HZ 0.02 0.05 -0.04 -0.04 7.32 7.31 2pmdA1 THR 274 H 0.12 0.65 0.35 -0.55 8.28 8.85 2pmdA1 THR 274 HA 0.08 0.10 0.43 -0.75 4.39 4.24 2pmdA1 THR 274 HB 0.06 0.12 -0.30 -0.04 4.32 4.17 2pmdA1 THR 274 HG23 0.03 0.02 -0.34 -0.04 1.22 0.90 2pmdA1 LYS 275 H 0.14 0.10 0.19 -0.55 8.42 8.30 2pmdA1 LYS 275 HA 0.06 0.33 1.04 -0.75 4.32 5.01 2pmdA1 LYS 275 HB2 -0.11 -0.02 -0.13 -0.04 1.87 1.57 2pmdA1 LYS 275 HB3 -0.30 -0.06 -0.04 -0.04 1.79 1.35 2pmdA1 LYS 275 HG2 0.11 0.05 -0.16 -0.04 1.46 1.41 2pmdA1 LYS 275 HG3 0.02 0.15 -0.40 -0.04 1.46 1.18 2pmdA1 LYS 275 HD2 -0.26 -0.05 -0.11 -0.04 1.69 1.23 2pmdA1 LYS 275 HD3 -0.01 0.05 -0.03 -0.04 1.68 1.66 2pmdA1 LYS 275 HE2 -0.06 0.05 -0.10 -0.04 2.99 2.84 2pmdA1 LYS 275 HE3 -0.20 -0.08 -0.08 -0.04 2.99 2.59 2pmdA1 ILE 276 H 0.10 0.47 0.20 -0.55 8.25 8.47 2pmdA1 ILE 276 HA 0.07 0.26 0.76 -0.75 4.18 4.51 2pmdA1 ILE 276 HB 0.08 -0.14 0.24 -0.04 1.89 2.03 2pmdA1 ILE 276 HG12 -0.03 0.02 -0.14 -0.04 1.49 1.30 2pmdA1 ILE 276 HG13 0.05 0.04 -0.05 -0.04 1.21 1.21 2pmdA1 ILE 276 HG23 0.02 0.01 -0.22 -0.04 0.93 0.70 2pmdA1 ILE 276 HD13 0.02 0.03 -0.18 -0.04 0.88 0.72 2pmdA1 SER 277 H 0.02 0.69 0.23 -0.55 8.46 8.85 2pmdA1 SER 277 HA 0.14 0.12 0.70 -0.75 4.49 4.70 2pmdA1 SER 277 HB2 -0.21 -0.01 0.00 -0.04 3.95 3.70 2pmdA1 SER 277 HB3 -0.68 -0.01 -0.11 -0.04 3.93 3.09 2pmdA1 SER 278 H -0.01 0.27 0.23 -0.55 8.46 8.40 2pmdA1 SER 278 HA 0.03 0.17 0.57 -0.75 4.49 4.50 2pmdA1 SER 278 HB2 0.01 0.05 0.03 -0.04 3.95 4.00 2pmdA1 SER 278 HB3 -0.02 0.13 -0.25 -0.04 3.93 3.76 2pmdA1 ILE 279 H 0.07 0.33 0.19 -0.55 8.25 8.29 2pmdA1 ILE 279 HA -0.02 0.26 0.94 -0.75 4.18 4.61 2pmdA1 ILE 279 HB 0.16 0.06 -0.16 -0.04 1.89 1.91 2pmdA1 ILE 279 HG12 0.02 0.05 -0.29 -0.04 1.49 1.22 2pmdA1 ILE 279 HG13 0.07 -0.12 -0.47 -0.04 1.21 0.64 2pmdA1 ILE 279 HG23 0.09 0.01 -0.35 -0.04 0.93 0.64 2pmdA1 ILE 279 HD13 0.12 0.02 -0.48 -0.04 0.88 0.49 2pmdA1 ARG 280 H -0.10 0.53 0.25 -0.55 8.46 8.59 2pmdA1 ARG 280 HA 0.28 0.21 0.96 -0.75 4.34 5.04 2pmdA1 ARG 280 HB2 0.00 -0.04 -0.09 -0.04 1.90 1.73 2pmdA1 ARG 280 HB3 0.06 0.08 -0.29 -0.04 1.80 1.61 2pmdA1 ARG 280 HG2 0.09 0.02 -0.35 -0.04 1.67 1.39 2pmdA1 ARG 280 HG3 0.06 -0.04 -0.46 -0.04 1.67 1.18 2pmdA1 ARG 280 HD2 0.02 0.01 -0.20 -0.04 3.22 3.00 2pmdA1 ARG 280 HD3 0.01 -0.06 -0.21 -0.04 3.22 2.92 2pmdA1 PHE 281 H 0.59 0.60 0.14 -0.55 8.34 9.11 2pmdA1 PHE 281 HA 0.05 0.18 0.99 -0.75 4.62 5.09 2pmdA1 PHE 281 HB2 -0.09 0.04 0.12 -0.04 3.15 3.18 2pmdA1 PHE 281 HB3 0.02 -0.01 0.04 -0.04 3.06 3.06 2pmdA1 PHE 281 HD2 -0.32 -0.04 -0.12 -0.04 7.28 6.77 2pmdA1 PHE 281 HE2 -0.14 0.04 -0.15 -0.04 7.38 7.10 2pmdA1 PHE 281 HZ -0.10 0.14 -0.10 -0.04 7.32 7.21 2pmdA1 GLY 282 H 0.14 0.23 0.10 -0.55 8.43 8.35 2pmdA1 GLY 282 HA2 0.19 -0.05 0.39 -0.51 4.01 4.03 2pmdA1 GLY 282 HA3 0.21 0.10 0.74 -0.51 4.01 4.55 2pmdA1 ASP 283 H 0.14 0.17 0.19 -0.55 8.40 8.36 2pmdA1 ASP 283 HA 0.06 0.27 0.81 -0.75 4.63 5.02 2pmdA1 ASP 283 HB2 0.04 -0.03 0.14 -0.04 2.71 2.81 2pmdA1 ASP 283 HB3 0.05 0.12 -0.00 -0.04 2.70 2.82 2pmdA1 GLU 284 H 0.19 0.33 -0.13 -0.55 8.60 8.44 2pmdA1 GLU 284 HA 0.00 0.15 0.99 -0.75 4.29 4.68 2pmdA1 GLU 284 HB2 0.15 0.09 0.10 -0.04 2.09 2.39 2pmdA1 GLU 284 HB3 -0.19 0.10 0.04 -0.04 1.99 1.90 2pmdA1 GLU 284 HG2 -0.01 0.03 -0.03 -0.04 2.34 2.29 2pmdA1 GLU 284 HG3 0.06 -0.17 -0.32 -0.04 2.34 1.88 2pmdA1 GLU 285 H -0.08 0.12 0.17 -0.55 8.60 8.26 2pmdA1 GLU 285 HA 0.15 0.20 0.83 -0.75 4.29 4.72 2pmdA1 GLU 285 HB2 -0.05 -0.04 0.12 -0.04 2.09 2.08 2pmdA1 GLU 285 HB3 0.02 0.07 0.12 -0.04 1.99 2.15 2pmdA1 GLU 285 HG2 0.03 -0.03 -0.15 -0.04 2.34 2.15 2pmdA1 GLU 285 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.30 2pmdA1 PHE 286 H 0.30 0.57 0.33 -0.55 8.34 8.98 2pmdA1 PHE 286 HA 0.06 0.18 0.89 -0.75 4.62 5.00 2pmdA1 PHE 286 HB2 0.19 0.05 -0.06 -0.04 3.15 3.28 2pmdA1 PHE 286 HB3 0.10 -0.18 0.19 -0.04 3.06 3.13 2pmdA1 PHE 286 HD2 0.13 -0.08 -0.08 -0.04 7.28 7.20 2pmdA1 PHE 286 HE2 0.10 0.03 -0.02 -0.04 7.38 7.44 2pmdA1 PHE 286 HZ 0.03 0.12 -0.31 -0.04 7.32 7.12 2pmdA1 LYS 287 H 0.25 0.09 0.21 -0.55 8.42 8.42 2pmdA1 LYS 287 HA 0.10 0.15 0.80 -0.75 4.32 4.62 2pmdA1 LYS 287 HB2 0.10 -0.02 0.14 -0.04 1.87 2.05 2pmdA1 LYS 287 HB3 0.07 0.01 0.08 -0.04 1.79 1.91 2pmdA1 LYS 287 HG2 0.04 0.02 0.01 -0.04 1.46 1.49 2pmdA1 LYS 287 HG3 0.06 -0.03 -0.09 -0.04 1.46 1.36 2pmdA1 LYS 287 HD2 0.06 0.01 0.04 -0.04 1.69 1.75 2pmdA1 LYS 287 HD3 0.03 0.02 0.02 -0.04 1.68 1.71 2pmdA1 LYS 287 HE2 0.07 0.04 0.05 -0.04 2.99 3.10 2pmdA1 LYS 287 HE3 0.06 0.03 0.09 -0.04 2.99 3.13 2pmdA1 GLU 288 H 0.18 0.03 0.18 -0.55 8.60 8.44 2pmdA1 GLU 288 HA 0.12 0.29 1.04 -0.75 4.29 4.98 2pmdA1 GLU 288 HB2 0.06 -0.01 -0.10 -0.04 2.09 2.00 2pmdA1 GLU 288 HB3 0.06 0.06 0.03 -0.04 1.99 2.10 2pmdA1 GLU 288 HG2 0.06 0.04 -0.15 -0.04 2.34 2.25 2pmdA1 GLU 288 HG3 0.08 -0.14 -0.08 -0.04 2.34 2.16 2pmdA1 ALA 289 H 0.12 0.42 0.17 -0.55 8.40 8.56 2pmdA1 ALA 289 HA 0.21 0.12 0.71 -0.75 4.34 4.62 2pmdA1 ALA 289 HB3 0.20 -0.01 -0.10 -0.04 1.41 1.46 2pmdA1 LYS 290 H -0.03 0.14 0.05 -0.55 8.42 8.02 2pmdA1 LYS 290 HA 0.01 0.21 0.84 -0.75 4.32 4.63 2pmdA1 LYS 290 HB2 -0.08 0.01 0.04 -0.04 1.87 1.80 2pmdA1 LYS 290 HB3 -0.06 0.14 0.15 -0.04 1.79 1.98 2pmdA1 LYS 290 HG2 -0.05 -0.00 -0.02 -0.04 1.46 1.35 2pmdA1 LYS 290 HG3 -0.03 0.01 -0.07 -0.04 1.46 1.33 2pmdA1 LYS 290 HD2 -0.02 -0.04 -0.11 -0.04 1.69 1.48 2pmdA1 LYS 290 HD3 -0.02 -0.19 -0.22 -0.04 1.68 1.21 2pmdA1 LYS 290 HE2 -0.06 -0.07 -0.07 -0.04 2.99 2.75 2pmdA1 LYS 290 HE3 -0.11 0.12 -0.03 -0.04 2.99 2.92 2pmdA1 PRO 291 HA 0.01 0.15 0.46 -0.51 4.44 4.55 2pmdA1 PRO 291 HB2 -0.05 -0.01 -0.03 -0.04 2.28 2.14 2pmdA1 PRO 291 HB3 -0.03 0.16 -0.01 -0.04 2.02 2.09 2pmdA1 PRO 291 HG2 -0.06 -0.06 -0.10 -0.04 2.03 1.77 2pmdA1 PRO 291 HG3 -0.03 -0.05 -0.45 -0.04 2.03 1.46 2pmdA1 PRO 291 HD2 -0.06 0.01 0.14 -0.04 3.68 3.73 2pmdA1 PRO 291 HD3 -0.04 0.47 0.17 -0.04 3.65 4.21 2pmdA1 GLY 292 H 0.01 0.13 0.06 -0.55 8.43 8.09 2pmdA1 GLY 292 HA2 -0.01 -0.17 0.12 -0.51 4.01 3.43 2pmdA1 GLY 292 HA3 -0.05 0.22 0.51 -0.51 4.01 4.17 2pmdA1 GLY 293 H 0.05 -0.01 -0.17 -0.55 8.43 7.77 2pmdA1 GLY 293 HA2 0.26 -0.06 0.20 -0.51 4.01 3.90 2pmdA1 GLY 293 HA3 0.27 0.17 0.36 -0.51 4.01 4.29 2pmdA1 LEU 294 H 0.28 0.13 0.07 -0.55 8.37 8.30 2pmdA1 LEU 294 HA -0.11 0.20 0.84 -0.75 4.35 4.52 2pmdA1 LEU 294 HB2 -0.94 -0.06 0.06 -0.04 1.64 0.67 2pmdA1 LEU 294 HB3 -0.38 0.06 -0.09 -0.04 1.64 1.18 2pmdA1 LEU 294 HG -0.26 -0.08 -0.22 -0.04 1.64 1.05 2pmdA1 LEU 294 HD13 -0.58 -0.00 -0.17 -0.04 0.93 0.13 2pmdA1 LEU 294 HD23 -0.12 0.02 -0.21 -0.04 0.89 0.54 2pmdA1 VAL 295 H -0.23 0.48 0.29 -0.55 8.24 8.23 2pmdA1 VAL 295 HA -0.91 0.21 0.91 -0.75 4.13 3.57 2pmdA1 VAL 295 HB -0.87 0.08 -0.09 -0.04 2.12 1.20 2pmdA1 VAL 295 HG13 -0.23 0.01 -0.19 -0.04 0.97 0.52 2pmdA1 VAL 295 HG23 -0.63 0.00 -0.19 -0.04 0.95 0.08 2pmdA1 ALA 296 H -0.37 0.52 0.30 -0.55 8.40 8.31 2pmdA1 ALA 296 HA -0.12 0.13 0.85 -0.75 4.34 4.44 2pmdA1 ALA 296 HB3 -0.05 -0.01 0.00 -0.04 1.41 1.31 2pmdA1 ILE 297 H -0.12 0.78 0.24 -0.55 8.25 8.61 2pmdA1 ILE 297 HA -0.09 0.29 1.15 -0.75 4.18 4.78 2pmdA1 ILE 297 HB -0.16 -0.01 0.09 -0.04 1.89 1.77 2pmdA1 ILE 297 HG12 -0.22 0.03 -0.31 -0.04 1.49 0.95 2pmdA1 ILE 297 HG13 -0.27 -0.03 -0.20 -0.04 1.21 0.67 2pmdA1 ILE 297 HG23 -0.11 -0.01 -0.25 -0.04 0.93 0.52 2pmdA1 ILE 297 HD13 -0.13 0.04 -0.20 -0.04 0.88 0.55 2pmdA1 GLY 298 H -0.04 0.74 0.34 -0.55 8.43 8.93 2pmdA1 GLY 298 HA2 -0.05 0.16 0.84 -0.51 4.01 4.45 2pmdA1 GLY 298 HA3 -0.06 0.02 0.36 -0.51 4.01 3.82 2pmdA1 THR 299 H -0.07 0.52 0.21 -0.55 8.28 8.39 2pmdA1 THR 299 HA 0.04 0.38 1.09 -0.75 4.39 5.16 2pmdA1 THR 299 HB 0.08 -0.20 0.17 -0.04 4.32 4.33 2pmdA1 THR 299 HG23 -0.03 0.04 -0.32 -0.04 1.22 0.87 2pmdA1 TYR 300 H 0.22 0.14 0.17 -0.55 8.29 8.26 2pmdA1 TYR 300 HA -0.01 0.20 0.85 -0.75 4.56 4.85 2pmdA1 TYR 300 HB2 0.01 -0.09 0.14 -0.04 3.06 3.08 2pmdA1 TYR 300 HB3 -0.00 0.04 0.22 -0.04 2.98 3.19 2pmdA1 TYR 300 HD2 -0.00 0.08 -0.02 -0.04 7.15 7.17 2pmdA1 TYR 300 HE2 0.00 0.02 -0.30 -0.04 6.85 6.53 2pmdA1 LEU 301 H 0.03 0.05 -0.08 -0.55 8.37 7.83 2pmdA1 LEU 301 HA 0.05 0.20 0.64 -0.75 4.35 4.50 2pmdA1 LEU 301 HB2 0.00 -0.08 -0.03 -0.04 1.64 1.49 2pmdA1 LEU 301 HB3 0.01 0.09 -0.07 -0.04 1.64 1.64 2pmdA1 LEU 301 HG 0.03 -0.12 -0.10 -0.04 1.64 1.42 2pmdA1 LEU 301 HD13 -0.02 0.02 -0.20 -0.04 0.93 0.69 2pmdA1 LEU 301 HD23 0.04 0.04 -0.10 -0.04 0.89 0.82 2pmdA1 ASP 302 H 0.03 0.18 0.18 -0.55 8.40 8.24 2pmdA1 ASP 302 HA 0.01 0.19 0.49 -0.75 4.63 4.58 2pmdA1 ASP 302 HB2 0.03 0.11 0.16 -0.04 2.71 2.97 2pmdA1 ASP 302 HB3 0.02 -0.01 0.20 -0.04 2.70 2.88 2pmdA1 PRO 303 HA 0.00 -0.03 0.34 -0.51 4.44 4.25 2pmdA1 PRO 303 HB2 0.01 0.04 0.01 -0.04 2.28 2.30 2pmdA1 PRO 303 HB3 0.01 -0.04 0.08 -0.04 2.02 2.03 2pmdA1 PRO 303 HG2 -0.02 0.07 0.06 -0.04 2.03 2.11 2pmdA1 PRO 303 HG3 -0.02 0.19 0.03 -0.04 2.03 2.19 2pmdA1 PRO 303 HD2 0.01 0.07 0.18 -0.04 3.68 3.90 2pmdA1 PRO 303 HD3 -0.02 0.25 0.29 -0.04 3.65 4.14 2pmdA1 SER 304 H 0.02 0.09 -0.49 -0.55 8.46 7.54 2pmdA1 SER 304 HA 0.01 0.06 0.34 -0.75 4.49 4.14 2pmdA1 SER 304 HB2 0.02 -0.01 -0.04 -0.04 3.95 3.88 2pmdA1 SER 304 HB3 0.01 0.07 -0.01 -0.04 3.93 3.96 2pmdA1 LEU 305 H 0.00 0.69 -0.25 -0.55 8.37 8.27 2pmdA1 LEU 305 HA -0.01 0.14 0.43 -0.75 4.35 4.16 2pmdA1 LEU 305 HB2 -0.00 0.16 0.06 -0.04 1.64 1.82 2pmdA1 LEU 305 HB3 -0.02 -0.02 -0.15 -0.04 1.64 1.41 2pmdA1 LEU 305 HG -0.01 0.03 -0.02 -0.04 1.64 1.60 2pmdA1 LEU 305 HD13 -0.00 0.00 -0.09 -0.04 0.93 0.80 2pmdA1 LEU 305 HD23 0.02 -0.02 0.04 -0.04 0.89 0.88 2pmdA1 THR 306 H -0.01 0.12 -0.21 -0.55 8.28 7.62 2pmdA1 THR 306 HA -0.06 0.12 0.65 -0.75 4.39 4.34 2pmdA1 THR 306 HB -0.09 -0.06 0.01 -0.04 4.32 4.13 2pmdA1 THR 306 HG23 -0.06 -0.01 -0.22 -0.04 1.22 0.89 2pmdA1 LYS 307 H 0.01 0.59 -0.02 -0.55 8.42 8.44 2pmdA1 LYS 307 HA 0.05 -0.25 0.32 -0.75 4.32 3.68 2pmdA1 LYS 307 HB2 0.02 0.03 0.02 -0.04 1.87 1.90 2pmdA1 LYS 307 HB3 0.01 0.15 -0.03 -0.04 1.79 1.87 2pmdA1 LYS 307 HG2 0.02 -0.01 -0.06 -0.04 1.46 1.36 2pmdA1 LYS 307 HG3 0.02 0.07 -0.33 -0.04 1.46 1.18 2pmdA1 LYS 307 HD2 0.04 -0.17 0.11 -0.04 1.69 1.63 2pmdA1 LYS 307 HD3 0.03 -0.02 0.03 -0.04 1.68 1.68 2pmdA1 LYS 307 HE2 0.02 0.01 -0.01 -0.04 2.99 2.98 2pmdA1 LYS 307 HE3 0.02 0.03 0.02 -0.04 2.99 3.01 2pmdA1 ALA 308 H 0.07 -0.05 0.22 -0.55 8.40 8.09 2pmdA1 ALA 308 HA 0.05 -0.02 0.45 -0.75 4.34 4.06 2pmdA1 ALA 308 HB3 0.01 0.04 0.01 -0.04 1.41 1.43 2pmdA1 ASP 309 H -0.06 0.47 0.22 -0.55 8.40 8.49 2pmdA1 ASP 309 HA -0.16 -0.14 0.38 -0.75 4.63 3.95 2pmdA1 ASP 309 HB2 -0.04 0.13 -0.08 -0.04 2.71 2.68 2pmdA1 ASP 309 HB3 -0.09 -0.04 0.21 -0.04 2.70 2.74 2pmdA1 ASN 310 H -0.06 0.64 -0.47 -0.55 8.53 8.09 2pmdA1 ASN 310 HA -0.03 0.06 0.40 -0.75 4.76 4.43 2pmdA1 ASN 310 HB2 -0.02 0.22 -0.16 -0.04 2.88 2.87 2pmdA1 ASN 310 HB3 -0.04 0.13 -0.05 -0.04 2.79 2.79 2pmdA1 ASN 310 HD21 -0.03 -0.17 0.00 -0.04 7.03 6.79 2pmdA1 ASN 310 HD22 -0.03 0.59 0.11 -0.04 7.74 8.37 2pmdA1 LEU 311 H -0.10 -0.01 -0.28 -0.55 8.37 7.43 2pmdA1 LEU 311 HA -0.05 0.28 0.67 -0.75 4.35 4.50 2pmdA1 LEU 311 HB2 -0.12 -0.07 -0.10 -0.04 1.64 1.31 2pmdA1 LEU 311 HB3 -0.09 -0.05 0.02 -0.04 1.64 1.49 2pmdA1 LEU 311 HG -0.07 0.09 -0.11 -0.04 1.64 1.51 2pmdA1 LEU 311 HD13 -0.07 -0.05 -0.20 -0.04 0.93 0.57 2pmdA1 LEU 311 HD23 -0.04 0.02 -0.23 -0.04 0.89 0.60 2pmdA1 LEU 312 H -0.09 0.40 -0.52 -0.55 8.37 7.62 2pmdA1 LEU 312 HA -0.11 -0.09 0.13 -0.75 4.35 3.53 2pmdA1 LEU 312 HB2 -0.10 -0.11 -0.03 -0.04 1.64 1.36 2pmdA1 LEU 312 HB3 -0.07 0.17 0.09 -0.04 1.64 1.79 2pmdA1 LEU 312 HG -0.07 0.04 -0.21 -0.04 1.64 1.36 2pmdA1 LEU 312 HD13 -0.08 -0.04 0.13 -0.04 0.93 0.89 2pmdA1 LEU 312 HD23 -0.06 -0.01 0.04 -0.04 0.89 0.81 2pmdA1 GLY 313 H -0.09 0.49 0.26 -0.55 8.43 8.54 2pmdA1 GLY 313 HA2 -0.07 0.08 0.10 -0.51 4.01 3.60 2pmdA1 GLY 313 HA3 -0.07 0.10 0.71 -0.51 4.01 4.23 2pmdA1 SER 314 H -0.09 0.35 -0.14 -0.55 8.46 8.04 2pmdA1 SER 314 HA -0.07 0.21 0.70 -0.75 4.49 4.58 2pmdA1 SER 314 HB2 -0.10 -0.07 0.03 -0.04 3.95 3.77 2pmdA1 SER 314 HB3 -0.07 -0.09 0.09 -0.04 3.93 3.81 2pmdA1 ILE 315 H -0.08 0.47 0.44 -0.55 8.25 8.53 2pmdA1 ILE 315 HA -0.19 0.16 1.06 -0.75 4.18 4.45 2pmdA1 ILE 315 HB -0.31 0.05 0.12 -0.04 1.89 1.71 2pmdA1 ILE 315 HG12 -0.00 0.01 0.05 -0.04 1.49 1.51 2pmdA1 ILE 315 HG13 -0.06 -0.03 -0.36 -0.04 1.21 0.72 2pmdA1 ILE 315 HG23 -0.15 -0.00 -0.10 -0.04 0.93 0.64 2pmdA1 ILE 315 HD13 0.11 0.00 -0.15 -0.04 0.88 0.81 2pmdA1 ILE 316 H -0.19 0.64 0.35 -0.55 8.25 8.49 2pmdA1 ILE 316 HA -0.12 0.39 1.10 -0.75 4.18 4.80 2pmdA1 ILE 316 HB -0.35 -0.06 -0.01 -0.04 1.89 1.43 2pmdA1 ILE 316 HG12 -0.17 0.05 -0.20 -0.04 1.49 1.13 2pmdA1 ILE 316 HG13 -0.19 -0.05 -0.38 -0.04 1.21 0.55 2pmdA1 ILE 316 HG23 -0.32 -0.01 -0.24 -0.04 0.93 0.31 2pmdA1 ILE 316 HD13 -0.24 -0.02 -0.24 -0.04 0.88 0.34 2pmdA1 THR 317 H -0.02 0.46 0.31 -0.55 8.28 8.49 2pmdA1 THR 317 HA 0.29 0.28 0.63 -0.75 4.39 4.83 2pmdA1 THR 317 HB 0.06 0.08 0.18 -0.04 4.32 4.60 2pmdA1 THR 317 HG23 0.03 0.00 -0.28 -0.04 1.22 0.93 2pmdA1 LEU 318 H 0.07 0.20 0.19 -0.55 8.37 8.28 2pmdA1 LEU 318 HA 0.12 0.21 0.72 -0.75 4.35 4.65 2pmdA1 LEU 318 HB2 0.03 -0.04 0.17 -0.04 1.64 1.76 2pmdA1 LEU 318 HB3 0.05 -0.03 0.17 -0.04 1.64 1.79 2pmdA1 LEU 318 HG -0.06 0.02 0.12 -0.04 1.64 1.68 2pmdA1 LEU 318 HD13 -0.06 0.02 0.11 -0.04 0.93 0.95 2pmdA1 LEU 318 HD23 0.10 0.01 0.06 -0.04 0.89 1.02 2pmdA1 ALA 319 H 0.10 0.47 0.06 -0.55 8.40 8.48 2pmdA1 ALA 319 HA 0.09 0.09 0.10 -0.75 4.34 3.87 2pmdA1 ALA 319 HB3 0.27 -0.00 -0.07 -0.04 1.41 1.57 2pmdA1 ASP 320 H 0.08 0.00 -0.30 -0.55 8.40 7.64 2pmdA1 ASP 320 HA 0.11 0.24 0.75 -0.75 4.63 4.98 2pmdA1 ASP 320 HB2 0.05 -0.03 -0.03 -0.04 2.71 2.66 2pmdA1 ASP 320 HB3 0.05 0.01 0.09 -0.04 2.70 2.80 2pmdA1 ALA 321 H 0.06 0.37 -0.33 -0.55 8.40 7.96 2pmdA1 ALA 321 HA 0.04 -0.04 0.35 -0.75 4.34 3.94 2pmdA1 ALA 321 HB3 0.04 -0.01 0.04 -0.04 1.41 1.44 2pmdA1 GLU 322 H 0.04 0.11 0.12 -0.55 8.60 8.32 2pmdA1 GLU 322 HA 0.05 0.19 0.85 -0.75 4.29 4.62 2pmdA1 GLU 322 HB2 0.03 -0.04 0.22 -0.04 2.09 2.26 2pmdA1 GLU 322 HB3 0.03 -0.02 0.04 -0.04 1.99 2.00 2pmdA1 GLU 322 HG2 0.04 0.05 0.01 -0.04 2.34 2.40 2pmdA1 GLU 322 HG3 0.03 -0.07 0.03 -0.04 2.34 2.29 2pmdA1 VAL 323 H 0.05 0.30 -0.07 -0.55 8.24 7.97 2pmdA1 VAL 323 HA 0.06 0.29 0.92 -0.75 4.13 4.64 2pmdA1 VAL 323 HB 0.07 -0.02 -0.08 -0.04 2.12 2.04 2pmdA1 VAL 323 HG13 0.13 0.10 -0.39 -0.04 0.97 0.76 2pmdA1 VAL 323 HG23 0.12 -0.01 -0.29 -0.04 0.95 0.73 2pmdA1 PRO 324 HA 0.03 0.04 0.39 -0.51 4.44 4.39 2pmdA1 PRO 324 HB2 -0.02 -0.01 0.00 -0.04 2.28 2.22 2pmdA1 PRO 324 HB3 0.01 -0.01 0.05 -0.04 2.02 2.02 2pmdA1 PRO 324 HG2 -0.01 0.04 0.05 -0.04 2.03 2.07 2pmdA1 PRO 324 HG3 0.01 0.00 0.01 -0.04 2.03 2.01 2pmdA1 PRO 324 HD2 0.00 0.42 0.21 -0.04 3.68 4.28 2pmdA1 PRO 324 HD3 0.02 0.22 0.12 -0.04 3.65 3.97 2pmdA1 VAL 325 H 0.04 0.23 0.02 -0.55 8.24 7.97 2pmdA1 VAL 325 HA -0.05 0.24 0.53 -0.75 4.13 4.09 2pmdA1 VAL 325 HB 0.05 -0.02 0.13 -0.04 2.12 2.24 2pmdA1 VAL 325 HG13 -0.12 -0.00 -0.19 -0.04 0.97 0.61 2pmdA1 VAL 325 HG23 0.01 0.04 -0.24 -0.04 0.95 0.72 2pmdA1 LEU 326 H -0.07 0.50 0.12 -0.55 8.37 8.37 2pmdA1 LEU 326 HA 0.14 0.18 1.02 -0.75 4.35 4.94 2pmdA1 LEU 326 HB2 -0.02 0.02 -0.06 -0.04 1.64 1.53 2pmdA1 LEU 326 HB3 0.05 0.06 0.11 -0.04 1.64 1.82 2pmdA1 LEU 326 HG -0.02 0.00 -0.13 -0.04 1.64 1.45 2pmdA1 LEU 326 HD13 -0.03 0.02 -0.02 -0.04 0.93 0.87 2pmdA1 LEU 326 HD23 0.03 0.02 -0.16 -0.04 0.89 0.74 2pmdA1 TRP 327 H 0.39 0.18 0.19 -0.55 7.97 8.18 2pmdA1 TRP 327 HA -0.06 0.20 0.74 -0.75 4.62 4.74 2pmdA1 TRP 327 HB2 -0.02 -0.01 0.07 -0.04 3.23 3.22 2pmdA1 TRP 327 HB3 -0.03 0.05 0.15 -0.04 3.23 3.36 2pmdA1 TRP 327 HD1 -0.02 -0.01 -0.01 -0.04 7.22 7.14 2pmdA1 TRP 327 HE1 0.00 0.03 -0.02 -0.04 10.20 10.17 2pmdA1 TRP 327 HE3 -0.02 0.15 -0.05 -0.04 7.59 7.63 2pmdA1 TRP 327 HZ2 0.14 -0.16 -0.00 -0.04 7.44 7.37 2pmdA1 TRP 327 HZ3 0.03 0.17 0.00 -0.04 7.13 7.29 2pmdA1 TRP 327 HH2 0.20 -0.07 -0.18 -0.04 7.19 7.10 2pmdA1 ASN 328 H 0.12 0.11 -0.05 -0.55 8.53 8.16 2pmdA1 ASN 328 HA 0.06 0.49 0.88 -0.75 4.76 5.43 2pmdA1 ASN 328 HB2 0.06 -0.06 0.08 -0.04 2.88 2.92 2pmdA1 ASN 328 HB3 0.04 -0.00 -0.04 -0.04 2.79 2.74 2pmdA1 ASN 328 HD21 0.05 0.05 -0.09 -0.04 7.03 6.99 2pmdA1 ASN 328 HD22 0.09 -0.06 -0.07 -0.04 7.74 7.65 2pmdA1 ILE 329 H 0.01 0.39 0.20 -0.55 8.25 8.30 2pmdA1 ILE 329 HA -0.01 0.24 1.02 -0.75 4.18 4.67 2pmdA1 ILE 329 HB -0.04 0.06 -0.07 -0.04 1.89 1.80 2pmdA1 ILE 329 HG12 -0.03 0.02 -0.17 -0.04 1.49 1.27 2pmdA1 ILE 329 HG13 -0.03 -0.09 -0.12 -0.04 1.21 0.93 2pmdA1 ILE 329 HG23 -0.05 0.00 -0.28 -0.04 0.93 0.57 2pmdA1 ILE 329 HD13 -0.05 0.01 -0.23 -0.04 0.88 0.57 2pmdA1 ARG 330 H -0.02 0.32 0.22 -0.55 8.46 8.43 2pmdA1 ARG 330 HA -0.01 0.19 0.93 -0.75 4.34 4.70 2pmdA1 ARG 330 HB2 -0.01 -0.02 0.05 -0.04 1.90 1.87 2pmdA1 ARG 330 HB3 -0.02 0.06 0.15 -0.04 1.80 1.94 2pmdA1 ARG 330 HG2 -0.01 0.00 -0.13 -0.04 1.67 1.49 2pmdA1 ARG 330 HG3 -0.00 -0.03 -0.09 -0.04 1.67 1.51 2pmdA1 ARG 330 HD2 -0.01 -0.03 -0.11 -0.04 3.22 3.03 2pmdA1 ARG 330 HD3 -0.01 0.01 -0.07 -0.04 3.22 3.11 2pmdA1 ILE 331 H 0.01 0.67 0.34 -0.55 8.25 8.72 2pmdA1 ILE 331 HA -0.03 0.38 1.20 -0.75 4.18 4.98 2pmdA1 ILE 331 HB 0.02 -0.07 -0.07 -0.04 1.89 1.73 2pmdA1 ILE 331 HG12 -0.03 0.06 -0.39 -0.04 1.49 1.09 2pmdA1 ILE 331 HG13 -0.02 -0.10 -0.57 -0.04 1.21 0.48 2pmdA1 ILE 331 HG23 -0.03 0.01 -0.53 -0.04 0.93 0.34 2pmdA1 ILE 331 HD13 -0.03 -0.01 -0.29 -0.04 0.88 0.51 2pmdA1 LYS 332 H -0.07 0.61 0.30 -0.55 8.42 8.71 2pmdA1 LYS 332 HA -0.13 0.39 0.91 -0.75 4.32 4.73 2pmdA1 LYS 332 HB2 -0.10 -0.06 0.13 -0.04 1.87 1.81 2pmdA1 LYS 332 HB3 -0.13 -0.08 0.29 -0.04 1.79 1.84 2pmdA1 LYS 332 HG2 -0.24 0.02 -0.07 -0.04 1.46 1.13 2pmdA1 LYS 332 HG3 -0.19 0.09 0.11 -0.04 1.46 1.43 2pmdA1 LYS 332 HD2 -0.09 -0.04 0.01 -0.04 1.69 1.53 2pmdA1 LYS 332 HD3 -0.09 -0.03 0.03 -0.04 1.68 1.55 2pmdA1 LYS 332 HE2 -0.07 -0.03 -0.00 -0.04 2.99 2.85 2pmdA1 LYS 332 HE3 -0.12 0.02 -0.01 -0.04 2.99 2.84 2pmdA1 TYR 333 H -0.34 0.33 0.11 -0.55 8.29 7.84 2pmdA1 TYR 333 HA -0.48 0.24 1.11 -0.75 4.56 4.68 2pmdA1 TYR 333 HB2 -0.22 -0.03 -0.13 -0.04 3.06 2.64 2pmdA1 TYR 333 HB3 -0.16 -0.06 -0.27 -0.04 2.98 2.44 2pmdA1 TYR 333 HD2 -0.12 0.00 -0.30 -0.04 7.15 6.69 2pmdA1 TYR 333 HE2 -0.06 -0.02 -0.24 -0.04 6.85 6.49 2pmdA1 ASN 334 H -0.38 0.54 0.27 -0.55 8.53 8.41 2pmdA1 ASN 334 HA -0.17 0.07 0.77 -0.75 4.76 4.67 2pmdA1 ASN 334 HB2 -0.91 0.04 0.18 -0.04 2.88 2.15 2pmdA1 ASN 334 HB3 -0.05 0.04 0.07 -0.04 2.79 2.81 2pmdA1 ASN 334 HD21 -0.23 -0.03 -0.07 -0.04 7.03 6.65 2pmdA1 ASN 334 HD22 -0.87 0.02 -0.07 -0.04 7.74 6.78 2pmdA1 LEU 335 H 0.10 0.12 0.11 -0.55 8.37 8.15 2pmdA1 LEU 335 HA 0.08 0.10 0.95 -0.75 4.35 4.73 2pmdA1 LEU 335 HB2 0.10 -0.04 0.04 -0.04 1.64 1.70 2pmdA1 LEU 335 HB3 0.06 0.15 0.19 -0.04 1.64 2.00 2pmdA1 LEU 335 HG 0.10 -0.06 -0.07 -0.04 1.64 1.57 2pmdA1 LEU 335 HD13 -0.00 -0.01 -0.06 -0.04 0.93 0.81 2pmdA1 LEU 335 HD23 -0.04 0.00 -0.17 -0.04 0.89 0.64 2pmdA1 LEU 336 H 0.08 0.56 0.30 -0.55 8.37 8.77 2pmdA1 LEU 336 HA 0.11 0.12 0.77 -0.75 4.35 4.59 2pmdA1 LEU 336 HB2 0.09 0.06 -0.02 -0.04 1.64 1.73 2pmdA1 LEU 336 HB3 0.08 0.00 -0.08 -0.04 1.64 1.61 2pmdA1 LEU 336 HG 0.15 -0.00 -0.25 -0.04 1.64 1.49 2pmdA1 LEU 336 HD13 0.11 0.01 -0.12 -0.04 0.93 0.89 2pmdA1 LEU 336 HD23 0.13 0.02 0.02 -0.04 0.89 1.02 2pmdA1 GLU 337 H 0.07 0.14 0.17 -0.55 8.60 8.43 2pmdA1 GLU 337 HA 0.04 0.10 0.47 -0.75 4.29 4.15 2pmdA1 GLU 337 HB2 0.04 -0.00 0.06 -0.04 2.09 2.15 2pmdA1 GLU 337 HB3 0.04 0.01 0.10 -0.04 1.99 2.10 2pmdA1 GLU 337 HG2 0.05 0.02 0.07 -0.04 2.34 2.44 2pmdA1 GLU 337 HG3 0.06 0.05 0.08 -0.04 2.34 2.50 2pmdA1 ARG 338 H 0.05 0.22 0.09 -0.55 8.46 8.27 2pmdA1 ARG 338 HA 0.03 -0.06 0.79 -0.75 4.34 4.35 2pmdA1 ARG 338 HB2 0.02 0.17 0.08 -0.04 1.90 2.13 2pmdA1 ARG 338 HB3 0.02 0.02 -0.06 -0.04 1.80 1.74 2pmdA1 ARG 338 HG2 0.03 -0.11 -0.07 -0.04 1.67 1.48 2pmdA1 ARG 338 HG3 0.03 0.02 -0.14 -0.04 1.67 1.54 2pmdA1 ARG 338 HD2 0.01 0.02 -0.07 -0.04 3.22 3.14 2pmdA1 ARG 338 HD3 0.01 -0.06 -0.09 -0.04 3.22 3.05 2pmdA1 VAL 339 H 0.03 0.53 0.23 -0.55 8.24 8.48 2pmdA1 VAL 339 HA 0.06 0.17 0.88 -0.75 4.13 4.49 2pmdA1 VAL 339 HB 0.05 0.03 -0.07 -0.04 2.12 2.09 2pmdA1 VAL 339 HG13 0.02 -0.01 -0.34 -0.04 0.97 0.60 2pmdA1 VAL 339 HG23 0.06 0.02 -0.02 -0.04 0.95 0.96 2pmdA1 VAL 340 H 0.06 0.13 0.07 -0.55 8.24 7.95 2pmdA1 VAL 340 HA 0.03 0.10 0.42 -0.75 4.13 3.92 2pmdA1 VAL 340 HB 0.03 -0.05 0.15 -0.04 2.12 2.21 2pmdA1 VAL 340 HG13 0.01 0.05 -0.04 -0.04 0.97 0.94 2pmdA1 VAL 340 HG23 0.07 -0.02 0.03 -0.04 0.95 0.99 2pmdA1 GLY 341 H 0.01 0.03 0.07 -0.55 8.43 8.00 2pmdA1 GLY 341 HA2 0.01 0.04 0.27 -0.51 4.01 3.81 2pmdA1 GLY 341 HA3 0.00 0.35 0.08 -0.51 4.01 3.93 2pmdA1 ALA 342 H -0.00 0.09 0.06 -0.55 8.40 8.00 2pmdA1 ALA 342 HA -0.01 0.08 0.32 -0.75 4.34 3.98 2pmdA1 ALA 342 HB3 -0.01 -0.03 0.11 -0.04 1.41 1.44 2pmdA1 LYS 343 H -0.01 0.02 -0.00 -0.55 8.42 7.88 2pmdA1 LYS 343 HA -0.01 0.08 0.41 -0.75 4.32 4.05 2pmdA1 LYS 343 HB2 -0.01 0.00 0.13 -0.04 1.87 1.95 2pmdA1 LYS 343 HB3 -0.01 -0.16 0.18 -0.04 1.79 1.76 2pmdA1 LYS 343 HG2 -0.01 0.06 -0.22 -0.04 1.46 1.26 2pmdA1 LYS 343 HG3 -0.00 0.01 0.01 -0.04 1.46 1.44 2pmdA1 LYS 343 HD2 -0.00 -0.04 -0.00 -0.04 1.69 1.60 2pmdA1 LYS 343 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.64 2pmdA1 LYS 343 HE2 -0.01 -0.03 0.04 -0.04 2.99 2.96 2pmdA1 LYS 343 HE3 -0.00 0.02 0.01 -0.04 2.99 2.98 2pmdA1 GLU 344 H -0.00 -0.08 -0.03 -0.55 8.60 7.94 2pmdA1 GLU 344 HA -0.01 0.28 0.87 -0.75 4.29 4.67 2pmdA1 GLU 344 HB2 -0.00 0.02 -0.08 -0.04 2.09 1.99 2pmdA1 GLU 344 HB3 -0.01 0.07 -0.04 -0.04 1.99 1.97 2pmdA1 GLU 344 HG2 -0.00 0.05 -0.03 -0.04 2.34 2.31 2pmdA1 GLU 344 HG3 -0.00 -0.06 -0.08 -0.04 2.34 2.16 2pmdA1 MET 345 H -0.00 0.06 0.12 -0.55 8.47 8.11 2pmdA1 MET 345 HA 0.01 -0.02 0.74 -0.75 4.52 4.49 2pmdA1 MET 345 HB2 0.00 -0.04 -0.06 -0.04 2.15 2.01 2pmdA1 MET 345 HB3 0.01 -0.16 0.16 -0.04 2.03 2.00 2pmdA1 MET 345 HG2 0.00 0.17 -0.43 -0.04 2.63 2.33 2pmdA1 MET 345 HG3 0.00 -0.01 -0.10 -0.04 2.56 2.41 2pmdA1 MET 345 HE3 0.02 -0.05 0.16 -0.04 2.10 2.19 2pmdA1 LEU 346 H 0.01 0.28 0.14 -0.55 8.37 8.26 2pmdA1 LEU 346 HA 0.00 0.01 0.45 -0.75 4.35 4.06 2pmdA1 LEU 346 HB2 0.00 0.02 -0.44 -0.04 1.64 1.19 2pmdA1 LEU 346 HB3 0.01 -0.05 -0.13 -0.04 1.64 1.43 2pmdA1 LEU 346 HG -0.01 -0.03 -0.06 -0.04 1.64 1.51 2pmdA1 LEU 346 HD13 -0.00 -0.03 -0.02 -0.04 0.93 0.84 2pmdA1 LEU 346 HD23 -0.01 -0.03 0.14 -0.04 0.89 0.96 2pmdA1 LYS 347 H 0.00 0.16 0.16 -0.55 8.42 8.20 2pmdA1 LYS 347 HA 0.02 0.14 1.07 -0.75 4.32 4.80 2pmdA1 LYS 347 HB2 0.01 -0.06 0.08 -0.04 1.87 1.85 2pmdA1 LYS 347 HB3 0.01 -0.05 0.13 -0.04 1.79 1.84 2pmdA1 LYS 347 HG2 0.01 0.10 -0.24 -0.04 1.46 1.28 2pmdA1 LYS 347 HG3 0.02 0.30 0.19 -0.04 1.46 1.92 2pmdA1 LYS 347 HD2 0.01 -0.08 -0.01 -0.04 1.69 1.57 2pmdA1 LYS 347 HD3 0.01 0.03 0.01 -0.04 1.68 1.68 2pmdA1 LYS 347 HE2 0.01 -0.04 0.00 -0.04 2.99 2.92 2pmdA1 LYS 347 HE3 0.01 0.07 0.02 -0.04 2.99 3.05 2pmdA1 VAL 348 H 0.02 0.34 0.17 -0.55 8.24 8.22 2pmdA1 VAL 348 HA 0.01 0.01 0.53 -0.75 4.13 3.92 2pmdA1 VAL 348 HB 0.02 0.00 0.01 -0.04 2.12 2.11 2pmdA1 VAL 348 HG13 0.04 -0.04 -0.14 -0.04 0.97 0.79 2pmdA1 VAL 348 HG23 0.03 0.03 -0.10 -0.04 0.95 0.88 2pmdA1 ASP 349 H -0.00 0.07 0.16 -0.55 8.40 8.07 2pmdA1 ASP 349 HA 0.00 0.11 0.60 -0.75 4.63 4.59 2pmdA1 ASP 349 HB2 -0.01 -0.01 0.04 -0.04 2.71 2.69 2pmdA1 ASP 349 HB3 -0.01 0.03 0.08 -0.04 2.70 2.76 2pmdA1 PRO 350 HA 0.00 0.05 0.37 -0.51 4.44 4.36 2pmdA1 PRO 350 HB2 0.02 0.07 -0.03 -0.04 2.28 2.30 2pmdA1 PRO 350 HB3 0.03 0.03 0.08 -0.04 2.02 2.11 2pmdA1 PRO 350 HG2 0.00 0.02 -0.09 -0.04 2.03 1.91 2pmdA1 PRO 350 HG3 0.01 0.01 0.02 -0.04 2.03 2.03 2pmdA1 PRO 350 HD2 0.00 0.03 0.18 -0.04 3.68 3.85 2pmdA1 PRO 350 HD3 0.01 0.15 0.18 -0.04 3.65 3.95 2pmdA1 ILE 351 H -0.07 0.09 0.07 -0.55 8.25 7.79 2pmdA1 ILE 351 HA -0.07 0.04 0.35 -0.75 4.18 3.75 2pmdA1 ILE 351 HB -0.19 -0.01 0.06 -0.04 1.89 1.71 2pmdA1 ILE 351 HG12 -0.31 -0.01 0.01 -0.04 1.49 1.13 2pmdA1 ILE 351 HG13 -0.50 -0.01 -0.09 -0.04 1.21 0.57 2pmdA1 ILE 351 HG23 -0.12 -0.01 -0.25 -0.04 0.93 0.52 2pmdA1 ILE 351 HD13 -0.12 0.02 -0.14 -0.04 0.88 0.60 2pmdA1 ARG 352 H -0.03 0.14 0.16 -0.55 8.46 8.17 2pmdA1 ARG 352 HA -0.01 0.12 0.75 -0.75 4.34 4.44 2pmdA1 ARG 352 HB2 -0.01 -0.01 0.05 -0.04 1.90 1.90 2pmdA1 ARG 352 HB3 -0.01 0.08 0.01 -0.04 1.80 1.84 2pmdA1 ARG 352 HG2 -0.01 0.01 0.02 -0.04 1.67 1.64 2pmdA1 ARG 352 HG3 -0.01 -0.11 -0.02 -0.04 1.67 1.48 2pmdA1 ARG 352 HD2 -0.01 0.10 -0.09 -0.04 3.22 3.18 2pmdA1 ARG 352 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.10 2pmdA1 ALA 353 H -0.01 0.11 0.08 -0.55 8.40 8.04 2pmdA1 ALA 353 HA -0.01 0.03 0.30 -0.75 4.34 3.91 2pmdA1 ALA 353 HB3 -0.00 0.02 -0.01 -0.04 1.41 1.38 2pmdA1 LYS 354 H 0.00 0.39 0.17 -0.55 8.42 8.43 2pmdA1 LYS 354 HA 0.01 0.11 0.39 -0.75 4.32 4.08 2pmdA1 LYS 354 HB2 0.00 0.36 0.16 -0.04 1.87 2.35 2pmdA1 LYS 354 HB3 0.01 -0.06 0.15 -0.04 1.79 1.84 2pmdA1 LYS 354 HG2 0.01 0.02 0.04 -0.04 1.46 1.49 2pmdA1 LYS 354 HG3 0.00 -0.05 -0.21 -0.04 1.46 1.17 2pmdA1 LYS 354 HD2 0.00 0.01 -0.04 -0.04 1.69 1.62 2pmdA1 LYS 354 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 2pmdA1 LYS 354 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 2pmdA1 LYS 354 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 2pmdA1 GLU 355 H 0.00 0.29 -0.43 -0.55 8.60 7.92 2pmdA1 GLU 355 HA 0.02 0.09 0.62 -0.75 4.29 4.26 2pmdA1 GLU 355 HB2 0.00 -0.01 0.05 -0.04 2.09 2.10 2pmdA1 GLU 355 HB3 -0.00 0.02 -0.01 -0.04 1.99 1.95 2pmdA1 GLU 355 HG2 -0.01 0.44 0.11 -0.04 2.34 2.84 2pmdA1 GLU 355 HG3 0.01 -0.06 -0.30 -0.04 2.34 1.95 2pmdA1 THR 356 H 0.05 0.11 0.20 -0.55 8.28 8.09 2pmdA1 THR 356 HA 0.08 0.25 0.82 -0.75 4.39 4.79 2pmdA1 THR 356 HB 0.09 0.00 0.04 -0.04 4.32 4.42 2pmdA1 THR 356 HG23 0.12 -0.02 0.10 -0.04 1.22 1.39 2pmdA1 LEU 357 H 0.09 0.57 0.40 -0.55 8.37 8.88 2pmdA1 LEU 357 HA 0.39 0.19 0.96 -0.75 4.35 5.13 2pmdA1 LEU 357 HB2 0.03 -0.02 -0.05 -0.04 1.64 1.56 2pmdA1 LEU 357 HB3 0.08 -0.05 0.05 -0.04 1.64 1.67 2pmdA1 LEU 357 HG 0.04 0.04 -0.41 -0.04 1.64 1.28 2pmdA1 LEU 357 HD13 -0.05 -0.02 -0.17 -0.04 0.93 0.66 2pmdA1 LEU 357 HD23 0.07 0.00 -0.17 -0.04 0.89 0.76 2pmdA1 MET 358 H 0.08 0.55 0.28 -0.55 8.47 8.84 2pmdA1 MET 358 HA -0.27 0.25 1.12 -0.75 4.52 4.87 2pmdA1 MET 358 HB2 -1.48 -0.04 -0.16 -0.04 2.15 0.43 2pmdA1 MET 358 HB3 -0.50 -0.09 0.05 -0.04 2.03 1.45 2pmdA1 MET 358 HG2 -0.30 0.12 -0.42 -0.04 2.63 1.99 2pmdA1 MET 358 HG3 -0.49 0.04 -0.25 -0.04 2.56 1.82 2pmdA1 MET 358 HE3 -0.13 0.01 -0.18 -0.04 2.10 1.76 2pmdA1 LEU 359 H -0.12 0.36 0.19 -0.55 8.37 8.26 2pmdA1 LEU 359 HA -0.04 0.39 0.84 -0.75 4.35 4.79 2pmdA1 LEU 359 HB2 -0.07 0.01 -0.10 -0.04 1.64 1.44 2pmdA1 LEU 359 HB3 -0.04 0.01 -0.14 -0.04 1.64 1.43 2pmdA1 LEU 359 HG -0.04 0.01 -0.23 -0.04 1.64 1.34 2pmdA1 LEU 359 HD13 -0.02 -0.01 -0.35 -0.04 0.93 0.51 2pmdA1 LEU 359 HD23 -0.05 -0.04 -0.21 -0.04 0.89 0.55 2pmdA1 SER 360 H -0.01 0.07 0.25 -0.55 8.46 8.22 2pmdA1 SER 360 HA -0.05 0.35 0.97 -0.75 4.49 5.01 2pmdA1 SER 360 HB2 0.01 -0.15 0.15 -0.04 3.95 3.92 2pmdA1 SER 360 HB3 -0.01 0.19 -0.05 -0.04 3.93 4.01 2pmdA1 VAL 361 H -0.01 0.47 -0.04 -0.55 8.24 8.12 2pmdA1 VAL 361 HA 0.04 0.25 0.87 -0.75 4.13 4.53 2pmdA1 VAL 361 HB 0.00 -0.05 0.04 -0.04 2.12 2.07 2pmdA1 VAL 361 HG13 0.04 0.01 -0.10 -0.04 0.97 0.88 2pmdA1 VAL 361 HG23 -0.05 -0.01 -0.25 -0.04 0.95 0.60 2pmdA1 GLY 362 H 0.19 0.24 0.10 -0.55 8.43 8.41 2pmdA1 GLY 362 HA2 0.17 0.04 0.39 -0.51 4.01 4.10 2pmdA1 GLY 362 HA3 0.22 -0.01 0.49 -0.51 4.01 4.20 2pmdA1 SER 363 H -0.02 0.15 0.29 -0.55 8.46 8.33 2pmdA1 SER 363 HA -0.03 0.09 0.70 -0.75 4.49 4.49 2pmdA1 SER 363 HB2 -0.07 -0.04 0.23 -0.04 3.95 4.03 2pmdA1 SER 363 HB3 -0.08 -0.11 -0.00 -0.04 3.93 3.70 2pmdA1 SER 364 H 0.02 0.67 0.04 -0.55 8.46 8.64 2pmdA1 SER 364 HA -0.06 0.09 0.74 -0.75 4.49 4.51 2pmdA1 SER 364 HB2 -0.01 -0.15 0.13 -0.04 3.95 3.87 2pmdA1 SER 364 HB3 -0.07 -0.06 0.10 -0.04 3.93 3.86 2pmdA1 THR 365 H -0.09 0.23 0.04 -0.55 8.28 7.91 2pmdA1 THR 365 HA -0.10 0.37 0.72 -0.75 4.39 4.62 2pmdA1 THR 365 HB -0.16 -0.03 -0.02 -0.04 4.32 4.07 2pmdA1 THR 365 HG23 -0.07 -0.02 -0.26 -0.04 1.22 0.83 2pmdA1 THR 366 H -0.13 0.36 0.19 -0.55 8.28 8.16 2pmdA1 THR 366 HA -0.13 0.17 0.92 -0.75 4.39 4.59 2pmdA1 THR 366 HB -0.12 -0.10 0.16 -0.04 4.32 4.21 2pmdA1 THR 366 HG23 -0.15 0.02 -0.13 -0.04 1.22 0.91 2pmdA1 LEU 367 H -0.10 0.12 0.23 -0.55 8.37 8.08 2pmdA1 LEU 367 HA -0.15 0.30 1.13 -0.75 4.35 4.88 2pmdA1 LEU 367 HB2 -0.03 -0.06 0.09 -0.04 1.64 1.59 2pmdA1 LEU 367 HB3 -0.02 0.08 0.07 -0.04 1.64 1.73 2pmdA1 LEU 367 HG -0.39 0.02 -0.13 -0.04 1.64 1.10 2pmdA1 LEU 367 HD13 -0.11 -0.03 0.03 -0.04 0.93 0.78 2pmdA1 LEU 367 HD23 0.08 -0.00 -0.07 -0.04 0.89 0.86 2pmdA1 GLY 368 H -0.02 0.52 0.37 -0.55 8.43 8.75 2pmdA1 GLY 368 HA2 0.01 0.11 0.96 -0.51 4.01 4.58 2pmdA1 GLY 368 HA3 -0.01 0.08 0.32 -0.51 4.01 3.90 2pmdA1 ILE 369 H 0.03 0.30 0.23 -0.55 8.25 8.26 2pmdA1 ILE 369 HA 0.03 0.20 0.75 -0.75 4.18 4.41 2pmdA1 ILE 369 HB 0.03 -0.07 -0.01 -0.04 1.89 1.80 2pmdA1 ILE 369 HG12 0.04 -0.02 -0.02 -0.04 1.49 1.45 2pmdA1 ILE 369 HG13 0.04 0.03 -0.04 -0.04 1.21 1.19 2pmdA1 ILE 369 HG23 0.02 0.03 -0.09 -0.04 0.93 0.85 2pmdA1 ILE 369 HD13 0.05 0.01 -0.26 -0.04 0.88 0.64 2pmdA1 VAL 370 H 0.01 0.45 0.10 -0.55 8.24 8.26 2pmdA1 VAL 370 HA -0.01 0.19 0.67 -0.75 4.13 4.23 2pmdA1 VAL 370 HB -0.01 -0.21 0.19 -0.04 2.12 2.05 2pmdA1 VAL 370 HG13 -0.02 -0.01 -0.18 -0.04 0.97 0.71 2pmdA1 VAL 370 HG23 -0.03 0.09 -0.02 -0.04 0.95 0.95 2pmdA1 THR 371 H 0.00 0.67 0.44 -0.55 8.28 8.84 2pmdA1 THR 371 HA 0.01 0.17 0.91 -0.75 4.39 4.72 2pmdA1 THR 371 HB 0.01 -0.01 0.00 -0.04 4.32 4.28 2pmdA1 THR 371 HG23 0.02 0.03 -0.12 -0.04 1.22 1.10 2pmdA1 SER 372 H 0.00 0.24 0.35 -0.55 8.46 8.50 2pmdA1 SER 372 HA 0.00 0.22 0.84 -0.75 4.49 4.80 2pmdA1 SER 372 HB2 0.01 0.09 -0.06 -0.04 3.95 3.94 2pmdA1 SER 372 HB3 0.01 -0.10 0.04 -0.04 3.93 3.83 2pmdA1 VAL 373 H 0.01 0.28 0.13 -0.55 8.24 8.11 2pmdA1 VAL 373 HA 0.03 0.15 0.89 -0.75 4.13 4.45 2pmdA1 VAL 373 HB -0.02 0.00 -0.25 -0.04 2.12 1.82 2pmdA1 VAL 373 HG13 0.00 -0.04 -0.01 -0.04 0.97 0.89 2pmdA1 VAL 373 HG23 0.01 0.11 -0.10 -0.04 0.95 0.93 2pmdA1 LYS 374 H 0.13 0.73 0.36 -0.55 8.42 9.09 2pmdA1 LYS 374 HA 0.03 0.15 0.79 -0.75 4.32 4.54 2pmdA1 LYS 374 HB2 0.03 -0.03 0.02 -0.04 1.87 1.85 2pmdA1 LYS 374 HB3 0.00 -0.13 0.17 -0.04 1.79 1.79 2pmdA1 LYS 374 HG2 0.01 0.09 -0.05 -0.04 1.46 1.47 2pmdA1 LYS 374 HG3 0.02 -0.09 -0.50 -0.04 1.46 0.84 2pmdA1 LYS 374 HD2 -0.00 -0.02 -0.12 -0.04 1.69 1.51 2pmdA1 LYS 374 HD3 -0.00 -0.00 -0.03 -0.04 1.68 1.60 2pmdA1 LYS 374 HE2 0.00 0.03 -0.06 -0.04 2.99 2.91 2pmdA1 LYS 374 HE3 0.01 -0.04 -0.15 -0.04 2.99 2.77 2pmdA1 LYS 375 H -0.00 0.12 0.17 -0.55 8.42 8.15 2pmdA1 LYS 375 HA 0.01 0.09 0.37 -0.75 4.32 4.04 2pmdA1 LYS 375 HB2 -0.02 0.01 0.18 -0.04 1.87 1.99 2pmdA1 LYS 375 HB3 -0.06 -0.10 0.20 -0.04 1.79 1.78 2pmdA1 LYS 375 HG2 -0.11 0.08 -0.24 -0.04 1.46 1.15 2pmdA1 LYS 375 HG3 -0.04 0.01 0.04 -0.04 1.46 1.43 2pmdA1 LYS 375 HD2 -0.03 -0.01 0.03 -0.04 1.69 1.63 2pmdA1 LYS 375 HD3 -0.06 -0.02 0.01 -0.04 1.68 1.57 2pmdA1 LYS 375 HE2 -0.07 0.03 -0.02 -0.04 2.99 2.89 2pmdA1 LYS 375 HE3 -0.04 0.00 0.00 -0.04 2.99 2.92 2pmdA1 ASP 376 H -0.13 0.01 -0.00 -0.55 8.40 7.73 2pmdA1 ASP 376 HA -0.73 0.38 1.06 -0.75 4.63 4.58 2pmdA1 ASP 376 HB2 -0.17 -0.06 0.07 -0.04 2.71 2.51 2pmdA1 ASP 376 HB3 -0.28 0.03 0.21 -0.04 2.70 2.63 2pmdA1 GLU 377 H -0.02 0.11 -0.27 -0.55 8.60 7.87 2pmdA1 GLU 377 HA 0.07 0.45 0.99 -0.75 4.29 5.05 2pmdA1 GLU 377 HB2 -0.00 -0.11 -0.13 -0.04 2.09 1.81 2pmdA1 GLU 377 HB3 0.01 0.01 -0.07 -0.04 1.99 1.90 2pmdA1 GLU 377 HG2 -0.08 0.21 -0.15 -0.04 2.34 2.28 2pmdA1 GLU 377 HG3 -0.08 -0.15 -0.42 -0.04 2.34 1.65 2pmdA1 ILE 378 H 0.11 0.51 0.34 -0.55 8.25 8.65 2pmdA1 ILE 378 HA 0.04 0.08 0.52 -0.75 4.18 4.07 2pmdA1 ILE 378 HB -0.05 0.12 0.15 -0.04 1.89 2.07 2pmdA1 ILE 378 HG12 0.07 0.04 -0.07 -0.04 1.49 1.48 2pmdA1 ILE 378 HG13 -0.02 -0.04 -0.20 -0.04 1.21 0.90 2pmdA1 ILE 378 HG23 -0.04 -0.04 -0.14 -0.04 0.93 0.67 2pmdA1 ILE 378 HD13 -0.24 -0.00 -0.18 -0.04 0.88 0.41 2pmdA1 GLU 379 H 0.00 0.39 0.35 -0.55 8.60 8.79 2pmdA1 GLU 379 HA -0.00 0.43 1.12 -0.75 4.29 5.08 2pmdA1 GLU 379 HB2 0.01 -0.14 0.05 -0.04 2.09 1.97 2pmdA1 GLU 379 HB3 0.01 0.09 -0.01 -0.04 1.99 2.03 2pmdA1 GLU 379 HG2 0.00 0.06 -0.24 -0.04 2.34 2.12 2pmdA1 GLU 379 HG3 0.01 -0.11 -0.23 -0.04 2.34 1.97 2pmdA1 VAL 380 H 0.00 0.48 0.30 -0.55 8.24 8.47 2pmdA1 VAL 380 HA 0.01 0.19 1.11 -0.75 4.13 4.69 2pmdA1 VAL 380 HB -0.00 0.08 -0.21 -0.04 2.12 1.95 2pmdA1 VAL 380 HG13 -0.02 -0.03 -0.45 -0.04 0.97 0.43 2pmdA1 VAL 380 HG23 -0.02 0.00 -0.22 -0.04 0.95 0.67 2pmdA1 GLU 381 H 0.02 0.63 0.35 -0.55 8.60 9.06 2pmdA1 GLU 381 HA 0.07 0.16 0.76 -0.75 4.29 4.53 2pmdA1 GLU 381 HB2 0.04 -0.17 0.18 -0.04 2.09 2.10 2pmdA1 GLU 381 HB3 0.08 0.10 0.02 -0.04 1.99 2.15 2pmdA1 GLU 381 HG2 0.04 0.02 0.04 -0.04 2.34 2.40 2pmdA1 GLU 381 HG3 0.03 -0.02 0.01 -0.04 2.34 2.31 2pmdA1 LEU 382 H 0.15 0.55 0.30 -0.55 8.37 8.82 2pmdA1 LEU 382 HA 0.01 0.17 1.10 -0.75 4.35 4.88 2pmdA1 LEU 382 HB2 -0.06 -0.03 -0.11 -0.04 1.64 1.40 2pmdA1 LEU 382 HB3 -0.11 0.11 -0.04 -0.04 1.64 1.55 2pmdA1 LEU 382 HG 0.00 0.02 -0.58 -0.04 1.64 1.04 2pmdA1 LEU 382 HD13 -0.10 0.02 -0.22 -0.04 0.93 0.59 2pmdA1 LEU 382 HD23 -0.04 0.02 -0.34 -0.04 0.89 0.49 2pmdA1 ARG 383 H -0.01 0.57 0.31 -0.55 8.46 8.78 2pmdA1 ARG 383 HA 0.12 0.01 0.46 -0.75 4.34 4.18 2pmdA1 ARG 383 HB2 -0.02 0.02 0.31 -0.04 1.90 2.17 2pmdA1 ARG 383 HB3 0.01 0.01 -0.02 -0.04 1.80 1.75 2pmdA1 ARG 383 HG2 0.06 -0.01 0.06 -0.04 1.67 1.74 2pmdA1 ARG 383 HG3 0.04 0.01 0.04 -0.04 1.67 1.72 2pmdA1 ARG 383 HD2 -0.01 -0.08 0.09 -0.04 3.22 3.18 2pmdA1 ARG 383 HD3 0.01 0.02 0.04 -0.04 3.22 3.25 2pmdA1 ARG 384 H -0.17 0.16 0.01 -0.55 8.46 7.91 2pmdA1 ARG 384 HA -0.68 0.16 0.67 -0.75 4.34 3.74 2pmdA1 ARG 384 HB2 -0.19 0.02 0.00 -0.04 1.90 1.69 2pmdA1 ARG 384 HB3 -0.18 -0.12 0.00 -0.04 1.80 1.46 2pmdA1 ARG 384 HG2 -0.35 -0.01 -0.27 -0.04 1.67 1.00 2pmdA1 ARG 384 HG3 -0.78 0.09 -0.09 -0.04 1.67 0.85 2pmdA1 ARG 384 HD2 -0.06 -0.03 -0.04 -0.04 3.22 3.04 2pmdA1 ARG 384 HD3 -0.09 -0.05 -0.03 -0.04 3.22 3.00 2pmdA1 PRO 385 HA -0.65 0.23 0.47 -0.51 4.44 3.98 2pmdA1 PRO 385 HB2 -0.66 -0.02 -0.29 -0.04 2.28 1.27 2pmdA1 PRO 385 HB3 -2.09 -0.04 -0.26 -0.04 2.02 -0.41 2pmdA1 PRO 385 HG2 -1.02 0.02 -0.07 -0.04 2.03 0.92 2pmdA1 PRO 385 HG3 -1.10 0.01 -0.06 -0.04 2.03 0.85 2pmdA1 PRO 385 HD2 -1.66 0.09 0.13 -0.04 3.68 2.20 2pmdA1 PRO 385 HD3 -3.23 0.16 0.03 -0.04 3.65 0.56 2pmdA1 VAL 386 H -0.27 0.40 0.20 -0.55 8.24 8.02 2pmdA1 VAL 386 HA -0.17 0.23 0.95 -0.75 4.13 4.39 2pmdA1 VAL 386 HB -0.06 0.09 -0.08 -0.04 2.12 2.03 2pmdA1 VAL 386 HG13 -0.14 0.02 -0.22 -0.04 0.97 0.59 2pmdA1 VAL 386 HG23 -0.12 -0.01 -0.09 -0.04 0.95 0.69 2pmdA1 ALA 387 H 0.01 0.19 0.07 -0.55 8.40 8.13 2pmdA1 ALA 387 HA 0.01 0.35 0.69 -0.75 4.34 4.64 2pmdA1 ALA 387 HB3 0.12 -0.02 -0.05 -0.04 1.41 1.42 2pmdA1 VAL 388 H 0.01 0.47 0.02 -0.55 8.24 8.19 2pmdA1 VAL 388 HA -0.42 0.12 0.84 -0.75 4.13 3.92 2pmdA1 VAL 388 HB -0.11 -0.05 0.14 -0.04 2.12 2.07 2pmdA1 VAL 388 HG13 -0.28 0.05 -0.00 -0.04 0.97 0.70 2pmdA1 VAL 388 HG23 -0.12 0.02 -0.27 -0.04 0.95 0.55 2pmdA1 TRP 389 H 0.02 0.17 -0.08 -0.55 7.97 7.54 2pmdA1 TRP 389 HA -0.01 0.09 0.40 -0.75 4.62 4.34 2pmdA1 TRP 389 HB2 -0.01 0.03 -0.03 -0.04 3.23 3.18 2pmdA1 TRP 389 HB3 -0.01 -0.02 -0.03 -0.04 3.23 3.14 2pmdA1 TRP 389 HD1 -0.01 0.00 -0.24 -0.04 7.22 6.93 2pmdA1 TRP 389 HE1 -0.01 0.04 -0.06 -0.04 10.20 10.13 2pmdA1 TRP 389 HE3 -0.03 -0.05 -0.17 -0.04 7.59 7.30 2pmdA1 TRP 389 HZ2 -0.02 0.02 0.03 -0.04 7.44 7.43 2pmdA1 TRP 389 HZ3 -0.05 0.10 -0.02 -0.04 7.13 7.12 2pmdA1 TRP 389 HH2 -0.03 -0.08 -0.08 -0.04 7.19 6.96 2pmdA1 SER 390 H -0.90 0.14 -0.16 -0.55 8.46 6.99 2pmdA1 SER 390 HA -0.06 0.17 0.78 -0.75 4.49 4.63 2pmdA1 SER 390 HB2 0.08 0.03 -0.13 -0.04 3.95 3.89 2pmdA1 SER 390 HB3 -0.33 0.03 -0.17 -0.04 3.93 3.42 2pmdA1 ASN 391 H -0.08 0.08 0.06 -0.55 8.53 8.04 2pmdA1 ASN 391 HA -0.11 0.09 0.43 -0.75 4.76 4.41 2pmdA1 ASN 391 HB2 -0.05 0.01 0.16 -0.04 2.88 2.96 2pmdA1 ASN 391 HB3 -0.05 -0.18 0.26 -0.04 2.79 2.79 2pmdA1 ASN 391 HD21 -0.03 0.04 0.04 -0.04 7.03 7.03 2pmdA1 ASN 391 HD22 -0.03 -0.02 0.06 -0.04 7.74 7.71 2pmdA1 ASN 392 H -0.06 0.05 0.09 -0.55 8.53 8.07 2pmdA1 ASN 392 HA -0.08 0.25 0.62 -0.75 4.76 4.80 2pmdA1 ASN 392 HB2 -0.01 -0.02 0.19 -0.04 2.88 2.99 2pmdA1 ASN 392 HB3 0.00 0.02 0.01 -0.04 2.79 2.78 2pmdA1 ASN 392 HD21 -0.02 -0.01 0.02 -0.04 7.03 6.99 2pmdA1 ASN 392 HD22 -0.01 0.01 0.07 -0.04 7.74 7.76 2pmdA1 ILE 393 H -0.14 0.30 0.36 -0.55 8.25 8.21 2pmdA1 ILE 393 HA -0.10 0.11 0.81 -0.75 4.18 4.24 2pmdA1 ILE 393 HB -0.35 -0.02 0.17 -0.04 1.89 1.64 2pmdA1 ILE 393 HG12 -0.69 -0.01 -0.13 -0.04 1.49 0.62 2pmdA1 ILE 393 HG13 -0.48 0.14 -0.54 -0.04 1.21 0.29 2pmdA1 ILE 393 HG23 -0.27 0.07 -0.01 -0.04 0.93 0.68 2pmdA1 ILE 393 HD13 -1.67 -0.17 0.02 -0.04 0.88 -0.98 2pmdA1 ARG 394 H 0.03 0.13 0.16 -0.55 8.46 8.23 2pmdA1 ARG 394 HA 0.17 0.16 0.55 -0.75 4.34 4.46 2pmdA1 ARG 394 HB2 0.05 -0.02 0.16 -0.04 1.90 2.04 2pmdA1 ARG 394 HB3 0.05 0.00 0.05 -0.04 1.80 1.86 2pmdA1 ARG 394 HG2 0.28 -0.01 0.11 -0.04 1.67 2.01 2pmdA1 ARG 394 HG3 0.26 -0.06 0.05 -0.04 1.67 1.87 2pmdA1 ARG 394 HD2 -0.14 0.03 -0.00 -0.04 3.22 3.06 2pmdA1 ARG 394 HD3 -0.06 -0.05 -0.10 -0.04 3.22 2.97 2pmdA1 THR 395 H 0.19 0.46 0.49 -0.55 8.28 8.87 2pmdA1 THR 395 HA 0.05 0.47 0.98 -0.75 4.39 5.13 2pmdA1 THR 395 HB -0.01 0.05 -0.09 -0.04 4.32 4.23 2pmdA1 THR 395 HG23 0.03 0.04 -0.26 -0.04 1.22 0.99 2pmdA1 VAL 396 H 0.04 0.22 0.28 -0.55 8.24 8.23 2pmdA1 VAL 396 HA 0.15 0.23 1.18 -0.75 4.13 4.94 2pmdA1 VAL 396 HB 0.03 -0.04 0.16 -0.04 2.12 2.22 2pmdA1 VAL 396 HG13 0.07 -0.00 -0.10 -0.04 0.97 0.90 2pmdA1 VAL 396 HG23 0.05 0.04 -0.17 -0.04 0.95 0.83 2pmdA1 ILE 397 H 0.10 0.42 0.12 -0.55 8.25 8.33 2pmdA1 ILE 397 HA 0.02 0.13 0.59 -0.75 4.18 4.16 2pmdA1 ILE 397 HB 0.02 -0.06 -0.16 -0.04 1.89 1.64 2pmdA1 ILE 397 HG12 -0.08 0.01 -0.27 -0.04 1.49 1.11 2pmdA1 ILE 397 HG13 -0.01 0.00 -0.32 -0.04 1.21 0.84 2pmdA1 ILE 397 HG23 -0.02 -0.01 -0.25 -0.04 0.93 0.61 2pmdA1 ILE 397 HD13 0.01 0.02 -0.41 -0.04 0.88 0.47 2pmdA1 SER 398 H 0.06 0.30 0.21 -0.55 8.46 8.49 2pmdA1 SER 398 HA 0.14 0.11 0.92 -0.75 4.49 4.91 2pmdA1 SER 398 HB2 0.07 0.20 -0.01 -0.04 3.95 4.17 2pmdA1 SER 398 HB3 0.28 -0.14 -0.28 -0.04 3.93 3.75 2pmdA1 ARG 399 H 0.19 0.76 0.29 -0.55 8.46 9.16 2pmdA1 ARG 399 HA 0.29 0.21 0.91 -0.75 4.34 4.99 2pmdA1 ARG 399 HB2 0.06 0.03 -0.12 -0.04 1.90 1.84 2pmdA1 ARG 399 HB3 0.04 0.02 0.04 -0.04 1.80 1.85 2pmdA1 ARG 399 HG2 -0.10 -0.01 -0.47 -0.04 1.67 1.04 2pmdA1 ARG 399 HG3 -0.04 0.06 -0.04 -0.04 1.67 1.61 2pmdA1 ARG 399 HD2 -0.02 -0.04 -0.08 -0.04 3.22 3.03 2pmdA1 ARG 399 HD3 -0.04 0.04 -0.10 -0.04 3.22 3.08 2pmdA1 GLN 400 H -0.70 0.29 0.00 -0.55 8.47 7.52 2pmdA1 GLN 400 HA -0.67 0.00 0.21 -0.75 4.36 3.14 2pmdA1 GLN 400 HB2 -2.47 -0.00 -0.05 -0.04 2.15 -0.41 2pmdA1 GLN 400 HB3 -0.77 0.07 0.04 -0.04 2.02 1.32 2pmdA1 GLN 400 HG2 -0.47 -0.02 -0.64 -0.04 2.40 1.24 2pmdA1 GLN 400 HG3 -0.93 -0.13 -0.61 -0.04 2.39 0.68 2pmdA1 GLN 400 HE21 -0.16 -0.03 -0.01 -0.04 6.97 6.73 2pmdA1 GLN 400 HE22 -0.23 -0.05 -0.07 -0.04 7.69 7.30 2pmdA1 ILE 401 H -0.11 0.57 -0.21 -0.55 8.25 7.95 2pmdA1 ILE 401 HA -0.09 0.04 0.24 -0.75 4.18 3.61 2pmdA1 ILE 401 HB -0.02 0.04 0.01 -0.04 1.89 1.88 2pmdA1 ILE 401 HG12 -0.01 -0.04 -0.13 -0.04 1.49 1.27 2pmdA1 ILE 401 HG13 -0.03 0.00 -0.26 -0.04 1.21 0.88 2pmdA1 ILE 401 HG23 -0.02 0.01 0.02 -0.04 0.93 0.90 2pmdA1 ILE 401 HD13 -0.02 0.01 -0.05 -0.04 0.88 0.77 2pmdA1 ALA 402 H -0.08 0.20 -0.10 -0.55 8.40 7.88 2pmdA1 ALA 402 HA -0.06 0.13 0.56 -0.75 4.34 4.22 2pmdA1 ALA 402 HB3 -0.04 -0.07 0.16 -0.04 1.41 1.43 2pmdA1 GLY 403 H -0.07 -0.46 0.24 -0.55 8.43 7.59 2pmdA1 GLY 403 HA2 -0.13 0.25 0.56 -0.51 4.01 4.17 2pmdA1 GLY 403 HA3 -0.07 0.00 0.28 -0.51 4.01 3.71 2pmdA1 ARG 404 H -0.08 -0.53 0.20 -0.55 8.46 7.49 2pmdA1 ARG 404 HA -0.01 0.19 0.80 -0.75 4.34 4.56 2pmdA1 ARG 404 HB2 0.01 -0.01 0.02 -0.04 1.90 1.89 2pmdA1 ARG 404 HB3 0.01 -0.04 0.09 -0.04 1.80 1.81 2pmdA1 ARG 404 HG2 0.12 0.19 -0.03 -0.04 1.67 1.90 2pmdA1 ARG 404 HG3 0.08 -0.01 0.03 -0.04 1.67 1.73 2pmdA1 ARG 404 HD2 0.05 -0.03 -0.01 -0.04 3.22 3.19 2pmdA1 ARG 404 HD3 0.06 0.01 -0.04 -0.04 3.22 3.21 2pmdA1 TRP 405 H 0.21 0.14 0.07 -0.55 7.97 7.84 2pmdA1 TRP 405 HA 0.01 0.03 0.22 -0.75 4.62 4.13 2pmdA1 TRP 405 HB2 0.01 -0.03 -0.02 -0.04 3.23 3.15 2pmdA1 TRP 405 HB3 0.01 0.04 -0.20 -0.04 3.23 3.03 2pmdA1 TRP 405 HD1 0.00 -0.02 -0.00 -0.04 7.22 7.16 2pmdA1 TRP 405 HE1 0.00 0.03 -0.06 -0.04 10.20 10.13 2pmdA1 TRP 405 HE3 0.00 -0.06 -0.62 -0.04 7.59 6.86 2pmdA1 TRP 405 HZ2 -0.00 0.02 -0.11 -0.04 7.44 7.31 2pmdA1 TRP 405 HZ3 -0.01 0.13 0.07 -0.04 7.13 7.29 2pmdA1 TRP 405 HH2 -0.01 0.08 -0.28 -0.04 7.19 6.94 2pmdA1 ARG 406 H 0.25 0.54 0.21 -0.55 8.46 8.90 2pmdA1 ARG 406 HA 0.14 0.03 0.66 -0.75 4.34 4.41 2pmdA1 ARG 406 HB2 0.06 0.06 -0.24 -0.04 1.90 1.75 2pmdA1 ARG 406 HB3 0.05 -0.04 0.06 -0.04 1.80 1.83 2pmdA1 ARG 406 HG2 0.05 -0.03 -0.04 -0.04 1.67 1.61 2pmdA1 ARG 406 HG3 0.07 0.26 -0.12 -0.04 1.67 1.85 2pmdA1 ARG 406 HD2 0.09 -0.23 0.20 -0.04 3.22 3.24 2pmdA1 ARG 406 HD3 0.07 0.00 0.08 -0.04 3.22 3.34 2pmdA1 MET 407 H 0.10 0.08 0.13 -0.55 8.47 8.24 2pmdA1 MET 407 HA 0.11 0.18 0.54 -0.75 4.52 4.59 2pmdA1 MET 407 HB2 0.09 -0.05 0.09 -0.04 2.15 2.24 2pmdA1 MET 407 HB3 0.09 0.10 0.08 -0.04 2.03 2.26 2pmdA1 MET 407 HG2 0.07 0.11 -0.01 -0.04 2.63 2.76 2pmdA1 MET 407 HG3 0.09 -0.13 0.10 -0.04 2.56 2.58 2pmdA1 MET 407 HE3 0.03 0.06 -0.01 -0.04 2.10 2.14 2pmdA1 ILE 408 H 0.09 0.64 0.47 -0.55 8.25 8.90 2pmdA1 ILE 408 HA 0.08 0.14 0.85 -0.75 4.18 4.50 2pmdA1 ILE 408 HB 0.04 -0.01 0.10 -0.04 1.89 1.97 2pmdA1 ILE 408 HG12 0.06 0.03 -0.31 -0.04 1.49 1.23 2pmdA1 ILE 408 HG13 0.03 0.01 -0.41 -0.04 1.21 0.80 2pmdA1 ILE 408 HG23 0.06 0.03 -0.12 -0.04 0.93 0.86 2pmdA1 ILE 408 HD13 0.01 -0.01 -0.20 -0.04 0.88 0.65 2pmdA1 GLY 409 H 0.12 0.29 0.34 -0.55 8.43 8.63 2pmdA1 GLY 409 HA2 0.22 0.09 0.38 -0.51 4.01 4.18 2pmdA1 GLY 409 HA3 0.09 0.08 0.60 -0.51 4.01 4.27 2pmdA1 TRP 410 H -0.09 0.66 0.41 -0.55 7.97 8.41 2pmdA1 TRP 410 HA 0.01 0.01 0.96 -0.75 4.62 4.85 2pmdA1 TRP 410 HB2 -0.02 0.17 0.22 -0.04 3.23 3.56 2pmdA1 TRP 410 HB3 -0.02 -0.07 -0.10 -0.04 3.23 3.00 2pmdA1 TRP 410 HD1 -0.00 -0.12 0.02 -0.04 7.22 7.08 2pmdA1 TRP 410 HE1 -0.02 -0.04 -0.01 -0.04 10.20 10.09 2pmdA1 TRP 410 HE3 -0.03 0.05 -0.04 -0.04 7.59 7.53 2pmdA1 TRP 410 HZ2 -0.04 -0.04 -0.02 -0.04 7.44 7.29 2pmdA1 TRP 410 HZ3 -0.04 -0.03 -0.12 -0.04 7.13 6.89 2pmdA1 TRP 410 HH2 -0.05 -0.04 -0.04 -0.04 7.19 7.02 2pmdA1 GLY 411 H 0.21 0.54 0.39 -0.55 8.43 9.02 2pmdA1 GLY 411 HA2 -0.79 0.17 0.74 -0.51 4.01 3.63 2pmdA1 GLY 411 HA3 -0.20 -0.06 0.19 -0.51 4.01 3.43 2pmdA1 LEU 412 H -0.15 0.60 0.30 -0.55 8.37 8.57 2pmdA1 LEU 412 HA 0.03 0.31 0.96 -0.75 4.35 4.89 2pmdA1 LEU 412 HB2 -0.06 -0.03 0.15 -0.04 1.64 1.66 2pmdA1 LEU 412 HB3 -0.02 0.01 -0.07 -0.04 1.64 1.51 2pmdA1 LEU 412 HG 0.05 -0.02 -0.04 -0.04 1.64 1.58 2pmdA1 LEU 412 HD13 0.10 0.00 -0.27 -0.04 0.93 0.72 2pmdA1 LEU 412 HD23 0.20 0.00 -0.28 -0.04 0.89 0.77 2pmdA1 VAL 413 H -0.06 0.43 0.25 -0.55 8.24 8.31 2pmdA1 VAL 413 HA -0.06 0.11 0.64 -0.75 4.13 4.07 2pmdA1 VAL 413 HB -0.15 0.03 0.25 -0.04 2.12 2.20 2pmdA1 VAL 413 HG13 -0.11 -0.02 -0.16 -0.04 0.97 0.64 2pmdA1 VAL 413 HG23 -0.08 0.02 -0.08 -0.04 0.95 0.76 2pmdA1 GLU 414 H -0.05 0.75 0.42 -0.55 8.60 9.17 2pmdA1 GLU 414 HA -0.06 0.12 0.85 -0.75 4.29 4.45 2pmdA1 GLU 414 HB2 -0.04 -0.03 0.08 -0.04 2.09 2.05 2pmdA1 GLU 414 HB3 -0.04 -0.01 -0.05 -0.04 1.99 1.85 2pmdA1 GLU 414 HG2 -0.05 0.00 -0.10 -0.04 2.34 2.15 2pmdA1 GLU 414 HG3 -0.05 0.11 -0.16 -0.04 2.34 2.20 2pmdA1 ILE 415 H -0.05 0.24 0.05 -0.55 8.25 7.94 2pmdA1 ILE 415 HA -0.03 0.20 0.68 -0.75 4.18 4.27 2pmdA1 ILE 415 HB -0.03 -0.00 0.04 -0.04 1.89 1.86 2pmdA1 ILE 415 HG12 -0.07 0.01 0.02 -0.04 1.49 1.40 2pmdA1 ILE 415 HG13 -0.04 -0.05 0.03 -0.04 1.21 1.10 2pmdA1 ILE 415 HG23 -0.07 0.03 -0.31 -0.04 0.93 0.54 2pmdA1 ILE 415 HD13 -0.07 0.01 -0.09 -0.04 0.88 0.69