============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. PHE 11 1.000 18.083 6.844 -8.561 -99.200 -91.000 TYR 12 0.840 14.790 6.524 -5.037 -99.200 -91.000 TYR 26 0.840 8.218 4.638 1.048 -99.200 -91.000 TYR 30 0.840 10.575 1.099 5.721 -99.200 -91.000 PHE 38 1.000 10.052 7.681 16.211 -99.200 -91.000 TYR 47 0.840 6.173 3.474 21.374 -99.200 -91.000 TYR 49 0.840 9.695 1.977 10.824 -99.200 -91.000 TYR 52 0.840 5.728 6.243 16.488 -99.200 -91.000 TYR 65 0.840 -12.382 15.799 20.437 -99.200 -91.000 PHE 83 1.000 7.039 16.146 19.168 -99.200 -91.000 PHE 84 1.000 8.539 12.969 15.082 -99.200 -91.000 PHE 92 1.000 -1.131 7.637 8.925 -99.200 -91.000 TYR 104 0.840 7.503 26.690 21.860 -99.200 -91.000 HIS 111 0.900 2.147 35.854 19.754 -99.200 -91.000 PHE 122 1.000 -3.196 14.352 20.943 -99.200 -91.000 TYR 153 0.840 0.980 13.226 35.170 -99.200 -91.000 TYR 156 0.840 -5.739 17.603 32.490 -99.200 -91.000 PHE 162 1.000 -8.598 11.728 22.018 -99.200 -91.000 PHE 171 1.000 -10.526 1.580 13.669 -99.200 -91.000 PHE 176 1.000 -7.044 6.094 9.471 -99.200 -91.000 HIS 207 0.900 -0.957 16.493 3.709 -99.200 -91.000 PHE 214 1.000 7.529 12.278 3.689 -99.200 -91.000 HIS 216 0.900 14.648 17.910 -1.322 -99.200 -91.000 TYR 222 0.840 21.764 17.035 -3.840 -99.200 -91.000 PHE 238 1.000 12.017 13.484 18.228 -99.200 -91.000 HIS 239 0.900 10.244 22.645 19.123 -99.200 -91.000 HIS 240 0.900 13.867 24.178 14.556 -99.200 -91.000 PHE 242 1.000 18.942 20.322 12.497 -99.200 -91.000 PHE 245 1.000 9.030 19.076 7.948 -99.200 -91.000 TYR 250 0.840 17.065 10.592 10.099 -99.200 -91.000 PHE 255 1.000 17.931 5.530 7.401 -99.200 -91.000 PHE 263 1.000 21.879 16.288 23.831 -99.200 -91.000 PHE 268 1.000 27.396 12.734 21.092 -99.200 -91.000 TYR 275 0.840 20.463 2.124 21.583 -99.200 -91.000 PHE 287 1.000 30.071 18.820 14.491 -99.200 -91.000 TYR 299 0.840 32.361 4.777 24.985 -99.200 -91.000 PHE 326 1.000 33.686 10.303 15.834 -99.200 -91.000 TYR 335 0.840 20.848 28.177 4.685 -99.200 -91.000 PHE 364 1.000 13.574 24.659 -2.472 -99.200 -91.000 TYR 396 0.840 6.009 34.107 8.473 -99.200 -91.000 TRP 412 1.040 13.712 34.584 -6.819 -99.200 -91.000 TRP6 412 1.020 15.312 32.836 -6.867 -99.200 -91.000 HIS 414 0.900 14.468 38.857 -0.733 -99.200 -91.000 TYR 420 0.840 31.804 32.297 -0.116 -99.200 -91.000 TYR 421 0.840 27.034 31.605 -6.883 -99.200 -91.000 HIS 426 0.900 30.957 22.246 -3.569 -99.200 -91.000 PHE 427 1.000 24.441 28.655 -3.204 -99.200 -91.000 PHE 428 1.000 32.235 27.727 0.872 -99.200 -91.000 TYR 439 0.840 35.758 48.705 14.401 -99.200 -91.000 TYR 442 0.840 36.601 47.155 8.471 -99.200 -91.000 HIS 456 0.900 42.593 29.225 24.148 -99.200 -91.000 PHE 460 1.000 31.138 23.429 26.520 -99.200 -91.000 TYR 496 0.840 42.841 32.276 20.422 -99.200 -91.000 PHE 513 1.000 36.486 35.356 30.692 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d1sA1 ASP 7 HA 0.02 -0.10 0.24 -0.75 4.63 4.03 2d1sA1 ASP 7 HB2 0.02 0.03 0.06 -0.04 2.71 2.78 2d1sA1 ASP 7 HB3 0.04 0.03 0.10 -0.04 2.70 2.83 2d1sA1 GLU 8 H 0.03 0.10 0.09 -0.55 8.60 8.28 2d1sA1 GLU 8 HA 0.03 0.20 0.43 -0.75 4.29 4.19 2d1sA1 GLU 8 HB2 0.03 -0.06 0.09 -0.04 2.09 2.11 2d1sA1 GLU 8 HB3 0.04 0.04 0.11 -0.04 1.99 2.14 2d1sA1 GLU 8 HG2 0.03 0.07 0.03 -0.04 2.34 2.42 2d1sA1 GLU 8 HG3 0.02 -0.03 0.05 -0.04 2.34 2.35 2d1sA1 ASN 9 H 0.03 -0.05 -0.46 -0.55 8.53 7.51 2d1sA1 ASN 9 HA 0.11 0.12 0.50 -0.75 4.76 4.74 2d1sA1 ASN 9 HB2 0.02 -0.08 -0.12 -0.04 2.88 2.66 2d1sA1 ASN 9 HB3 0.08 0.13 -0.03 -0.04 2.79 2.93 2d1sA1 ASN 9 HD21 0.02 -0.03 -0.24 -0.04 7.03 6.74 2d1sA1 ASN 9 HD22 0.01 -0.02 -0.39 -0.04 7.74 7.31 2d1sA1 ILE 10 H 0.02 0.38 -0.27 -0.55 8.25 7.84 2d1sA1 ILE 10 HA 0.01 0.10 0.75 -0.75 4.18 4.28 2d1sA1 ILE 10 HB 0.09 0.15 0.10 -0.04 1.89 2.18 2d1sA1 ILE 10 HG12 -0.04 -0.04 -0.08 -0.04 1.49 1.28 2d1sA1 ILE 10 HG13 -0.00 -0.14 -0.06 -0.04 1.21 0.96 2d1sA1 ILE 10 HG23 0.28 -0.02 -0.22 -0.04 0.93 0.93 2d1sA1 ILE 10 HD13 0.19 0.01 -0.03 -0.04 0.88 1.02 2d1sA1 VAL 11 H 0.05 0.71 0.40 -0.55 8.24 8.86 2d1sA1 VAL 11 HA -0.00 0.16 0.85 -0.75 4.13 4.38 2d1sA1 VAL 11 HB 0.14 -0.09 0.16 -0.04 2.12 2.28 2d1sA1 VAL 11 HG13 0.09 0.01 -0.08 -0.04 0.97 0.96 2d1sA1 VAL 11 HG23 -0.38 0.03 -0.07 -0.04 0.95 0.49 2d1sA1 VAL 12 H 0.03 0.22 0.15 -0.55 8.24 8.09 2d1sA1 VAL 12 HA 0.03 0.14 0.94 -0.75 4.13 4.49 2d1sA1 VAL 12 HB 0.02 -0.04 0.12 -0.04 2.12 2.18 2d1sA1 VAL 12 HG13 -0.00 0.06 -0.06 -0.04 0.97 0.93 2d1sA1 VAL 12 HG23 0.04 0.00 -0.14 -0.04 0.95 0.81 2d1sA1 GLY 13 H 0.00 0.68 0.29 -0.55 8.43 8.86 2d1sA1 GLY 13 HA2 -0.03 0.06 0.44 -0.51 4.01 3.98 2d1sA1 GLY 13 HA3 -0.06 0.20 0.16 -0.51 4.01 3.80 2d1sA1 PRO 14 HA 0.01 0.09 0.45 -0.51 4.44 4.48 2d1sA1 PRO 14 HB2 0.07 0.10 0.08 -0.04 2.28 2.49 2d1sA1 PRO 14 HB3 0.06 0.01 0.10 -0.04 2.02 2.15 2d1sA1 PRO 14 HG2 -0.00 -0.01 -0.08 -0.04 2.03 1.89 2d1sA1 PRO 14 HG3 0.19 0.03 0.02 -0.04 2.03 2.23 2d1sA1 PRO 14 HD2 -0.21 0.16 -0.00 -0.04 3.68 3.59 2d1sA1 PRO 14 HD3 0.00 0.15 0.16 -0.04 3.65 3.92 2d1sA1 LYS 15 H 0.02 0.08 0.13 -0.55 8.42 8.10 2d1sA1 LYS 15 HA 0.01 0.10 0.70 -0.75 4.32 4.37 2d1sA1 LYS 15 HB2 0.00 -0.05 0.10 -0.04 1.87 1.88 2d1sA1 LYS 15 HB3 -0.01 0.13 -0.01 -0.04 1.79 1.86 2d1sA1 PRO 16 HA 0.13 0.03 0.43 -0.51 4.44 4.52 2d1sA1 PRO 16 HB2 0.13 0.15 -0.22 -0.04 2.28 2.30 2d1sA1 PRO 16 HB3 0.13 0.03 -0.02 -0.04 2.02 2.12 2d1sA1 PRO 16 HG2 0.04 -0.00 -0.19 -0.04 2.03 1.84 2d1sA1 PRO 16 HG3 0.04 0.01 -0.02 -0.04 2.03 2.02 2d1sA1 PRO 16 HD2 0.01 0.05 0.17 -0.04 3.68 3.87 2d1sA1 PRO 16 HD3 0.03 0.15 0.14 -0.04 3.65 3.92 2d1sA1 PHE 17 H 0.25 0.07 0.13 -0.55 8.34 8.23 2d1sA1 PHE 17 HA -0.09 0.09 0.44 -0.75 4.62 4.31 2d1sA1 PHE 17 HB2 -0.05 -0.04 0.16 -0.04 3.15 3.18 2d1sA1 PHE 17 HB3 -0.19 -0.00 0.13 -0.04 3.06 2.96 2d1sA1 PHE 17 HD2 -0.98 0.01 -0.13 -0.04 7.28 6.15 2d1sA1 PHE 17 HE2 -0.24 -0.01 -0.01 -0.04 7.38 7.08 2d1sA1 PHE 17 HZ -0.09 -0.02 0.01 -0.04 7.32 7.17 2d1sA1 TYR 18 H 0.28 0.07 -0.15 -0.55 8.29 7.94 2d1sA1 TYR 18 HA 0.07 0.19 0.80 -0.75 4.56 4.87 2d1sA1 TYR 18 HB2 0.14 -0.01 0.09 -0.04 3.06 3.24 2d1sA1 TYR 18 HB3 0.11 0.08 -0.02 -0.04 2.98 3.11 2d1sA1 TYR 18 HD2 0.18 0.01 -0.06 -0.04 7.15 7.24 2d1sA1 TYR 18 HE2 0.12 0.03 -0.00 -0.04 6.85 6.95 2d1sA1 PRO 19 HA 0.04 0.01 0.41 -0.51 4.44 4.39 2d1sA1 PRO 19 HB2 0.04 0.04 -0.09 -0.04 2.28 2.22 2d1sA1 PRO 19 HB3 0.01 -0.02 0.07 -0.04 2.02 2.04 2d1sA1 PRO 19 HG2 -0.01 -0.02 0.04 -0.04 2.03 2.00 2d1sA1 PRO 19 HG3 -0.03 0.07 0.00 -0.04 2.03 2.03 2d1sA1 PRO 19 HD2 0.08 0.03 0.15 -0.04 3.68 3.90 2d1sA1 PRO 19 HD3 -0.06 0.40 0.16 -0.04 3.65 4.10 2d1sA1 ILE 20 H 0.02 0.05 0.12 -0.55 8.25 7.89 2d1sA1 ILE 20 HA 0.05 0.07 0.49 -0.75 4.18 4.04 2d1sA1 ILE 20 HB 0.00 -0.07 0.08 -0.04 1.89 1.86 2d1sA1 ILE 20 HG12 -0.04 0.10 0.02 -0.04 1.49 1.53 2d1sA1 ILE 20 HG13 -0.01 -0.03 0.09 -0.04 1.21 1.22 2d1sA1 ILE 20 HG23 0.00 0.04 -0.18 -0.04 0.93 0.75 2d1sA1 ILE 20 HD13 -0.05 -0.01 -0.01 -0.04 0.88 0.76 2d1sA1 GLU 21 H 0.08 0.09 0.13 -0.55 8.60 8.36 2d1sA1 GLU 21 HA 0.06 0.07 0.41 -0.75 4.29 4.08 2d1sA1 GLU 21 HB2 0.13 -0.02 0.03 -0.04 2.09 2.19 2d1sA1 GLU 21 HB3 0.09 -0.01 0.09 -0.04 1.99 2.12 2d1sA1 GLU 21 HG2 0.11 0.04 -0.04 -0.04 2.34 2.41 2d1sA1 GLU 21 HG3 0.12 0.03 0.03 -0.04 2.34 2.48 2d1sA1 GLU 22 H 0.04 0.07 0.13 -0.55 8.60 8.29 2d1sA1 GLU 22 HA 0.03 0.08 0.63 -0.75 4.29 4.27 2d1sA1 GLU 22 HB2 0.02 0.00 0.07 -0.04 2.09 2.14 2d1sA1 GLU 22 HB3 0.01 -0.06 0.09 -0.04 1.99 1.99 2d1sA1 GLY 23 H 0.02 0.03 0.11 -0.55 8.43 8.05 2d1sA1 GLY 23 HA2 0.02 -0.06 0.35 -0.51 4.01 3.82 2d1sA1 GLY 23 HA3 0.05 0.19 0.58 -0.51 4.01 4.32 2d1sA1 SER 24 H 0.04 0.08 0.15 -0.55 8.46 8.18 2d1sA1 SER 24 HA 0.10 0.12 0.47 -0.75 4.49 4.42 2d1sA1 SER 24 HB2 -0.13 0.04 0.21 -0.04 3.95 4.03 2d1sA1 SER 24 HB3 -0.05 0.02 0.21 -0.04 3.93 4.08 2d1sA1 ALA 25 H 0.63 0.14 0.19 -0.55 8.40 8.80 2d1sA1 ALA 25 HA 0.28 0.16 0.49 -0.75 4.34 4.52 2d1sA1 ALA 25 HB3 -0.02 0.04 0.08 -0.04 1.41 1.46 2d1sA1 GLY 26 H 0.41 0.13 -0.17 -0.55 8.43 8.25 2d1sA1 GLY 26 HA2 0.49 0.08 0.32 -0.51 4.01 4.39 2d1sA1 GLY 26 HA3 0.46 0.26 -0.00 -0.51 4.01 4.22 2d1sA1 THR 27 H 0.18 0.00 -0.27 -0.55 8.28 7.64 2d1sA1 THR 27 HA 0.03 0.07 0.37 -0.75 4.39 4.10 2d1sA1 THR 27 HB 0.09 0.07 0.06 -0.04 4.32 4.50 2d1sA1 THR 27 HG23 0.01 0.02 -0.08 -0.04 1.22 1.13 2d1sA1 GLN 28 H 0.22 0.50 -0.32 -0.55 8.47 8.33 2d1sA1 GLN 28 HA 0.18 0.05 0.40 -0.75 4.36 4.24 2d1sA1 GLN 28 HB2 0.42 0.01 0.06 -0.04 2.15 2.60 2d1sA1 GLN 28 HB3 0.26 -0.00 -0.02 -0.04 2.02 2.21 2d1sA1 GLN 28 HG2 0.17 -0.00 -0.08 -0.04 2.40 2.45 2d1sA1 GLN 28 HG3 0.19 0.22 -0.15 -0.04 2.39 2.62 2d1sA1 GLN 28 HE21 0.11 -0.01 -0.10 -0.04 6.97 6.93 2d1sA1 GLN 28 HE22 0.11 0.19 -0.49 -0.04 7.69 7.46 2d1sA1 LEU 29 H 0.31 0.54 -0.15 -0.55 8.37 8.52 2d1sA1 LEU 29 HA 0.06 0.03 0.39 -0.75 4.35 4.08 2d1sA1 LEU 29 HB2 0.38 0.10 0.12 -0.04 1.64 2.20 2d1sA1 LEU 29 HB3 0.27 -0.06 -0.09 -0.04 1.64 1.72 2d1sA1 LEU 29 HG 0.18 0.03 0.01 -0.04 1.64 1.82 2d1sA1 LEU 29 HD13 0.23 -0.02 -0.09 -0.04 0.93 1.01 2d1sA1 LEU 29 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.76 2d1sA1 ARG 30 H 0.27 0.63 -0.24 -0.55 8.46 8.57 2d1sA1 ARG 30 HA 0.23 -0.03 0.37 -0.75 4.34 4.16 2d1sA1 ARG 30 HB2 -0.27 0.12 0.07 -0.04 1.90 1.79 2d1sA1 ARG 30 HB3 -0.09 0.05 0.04 -0.04 1.80 1.75 2d1sA1 ARG 30 HG2 -0.10 -0.06 -0.00 -0.04 1.67 1.47 2d1sA1 ARG 30 HG3 -0.53 0.01 -0.06 -0.04 1.67 1.06 2d1sA1 ARG 30 HD2 -0.09 0.01 -0.11 -0.04 3.22 2.99 2d1sA1 ARG 30 HD3 -0.03 -0.09 -0.10 -0.04 3.22 2.97 2d1sA1 LYS 31 H 0.05 0.56 -0.17 -0.55 8.42 8.31 2d1sA1 LYS 31 HA -0.11 -0.01 0.36 -0.75 4.32 3.80 2d1sA1 LYS 31 HB2 -0.07 -0.03 0.10 -0.04 1.87 1.83 2d1sA1 LYS 31 HB3 -0.02 0.17 0.21 -0.04 1.79 2.11 2d1sA1 LYS 31 HG2 -0.67 0.03 -0.30 -0.04 1.46 0.48 2d1sA1 LYS 31 HG3 -0.27 -0.06 -0.01 -0.04 1.46 1.08 2d1sA1 LYS 31 HD2 -0.11 -0.04 -0.02 -0.04 1.69 1.48 2d1sA1 LYS 31 HD3 -0.09 0.03 0.00 -0.04 1.68 1.59 2d1sA1 LYS 31 HE2 -0.74 0.03 -0.05 -0.04 2.99 2.19 2d1sA1 LYS 31 HE3 -0.27 -0.04 -0.03 -0.04 2.99 2.61 2d1sA1 TYR 32 H 0.13 0.49 -0.11 -0.55 8.29 8.25 2d1sA1 TYR 32 HA -0.39 0.03 0.50 -0.75 4.56 3.94 2d1sA1 TYR 32 HB2 -0.11 0.02 0.15 -0.04 3.06 3.08 2d1sA1 TYR 32 HB3 -0.12 0.11 0.08 -0.04 2.98 3.00 2d1sA1 TYR 32 HD2 -0.16 0.17 0.09 -0.04 7.15 7.21 2d1sA1 TYR 32 HE2 -0.09 -0.03 0.01 -0.04 6.85 6.70 2d1sA1 MET 33 H 0.13 0.74 -0.01 -0.55 8.47 8.78 2d1sA1 MET 33 HA 0.22 0.01 0.41 -0.75 4.52 4.40 2d1sA1 MET 33 HB2 0.24 0.10 0.08 -0.04 2.15 2.53 2d1sA1 MET 33 HB3 0.32 -0.11 -0.03 -0.04 2.03 2.17 2d1sA1 MET 33 HG2 0.42 -0.06 -0.01 -0.04 2.63 2.93 2d1sA1 MET 33 HG3 0.25 0.15 0.04 -0.04 2.56 2.96 2d1sA1 MET 33 HE3 0.30 -0.01 -0.17 -0.04 2.10 2.17 2d1sA1 GLU 34 H -0.00 0.69 -0.25 -0.55 8.60 8.49 2d1sA1 GLU 34 HA 0.03 -0.06 0.47 -0.75 4.29 3.98 2d1sA1 GLU 34 HB2 -0.01 0.09 0.10 -0.04 2.09 2.23 2d1sA1 GLU 34 HB3 -0.09 0.14 0.10 -0.04 1.99 2.10 2d1sA1 GLU 34 HG2 -0.05 0.01 -0.03 -0.04 2.34 2.23 2d1sA1 GLU 34 HG3 -0.03 -0.07 -0.06 -0.04 2.34 2.14 2d1sA1 ARG 35 H -0.27 0.48 -0.17 -0.55 8.46 7.95 2d1sA1 ARG 35 HA -0.18 -0.01 0.47 -0.75 4.34 3.87 2d1sA1 ARG 35 HB2 -0.39 0.04 0.17 -0.04 1.90 1.68 2d1sA1 ARG 35 HB3 -0.77 0.19 0.25 -0.04 1.80 1.43 2d1sA1 ARG 35 HG2 -0.29 -0.02 -0.16 -0.04 1.67 1.17 2d1sA1 ARG 35 HG3 -0.20 -0.06 0.05 -0.04 1.67 1.41 2d1sA1 ARG 35 HD2 -0.46 0.06 0.02 -0.04 3.22 2.80 2d1sA1 ARG 35 HD3 -0.14 -0.02 -0.01 -0.04 3.22 3.01 2d1sA1 TYR 36 H -0.52 0.61 -0.05 -0.55 8.29 7.77 2d1sA1 TYR 36 HA -0.17 0.06 0.43 -0.75 4.56 4.12 2d1sA1 TYR 36 HB2 -0.98 0.03 0.09 -0.04 3.06 2.16 2d1sA1 TYR 36 HB3 -0.82 -0.07 0.07 -0.04 2.98 2.11 2d1sA1 TYR 36 HD2 -0.37 -0.06 -0.07 -0.04 7.15 6.61 2d1sA1 TYR 36 HE2 -0.09 0.08 -0.07 -0.04 6.85 6.73 2d1sA1 ALA 37 H 0.04 0.69 -0.22 -0.55 8.40 8.36 2d1sA1 ALA 37 HA 0.19 -0.20 0.48 -0.75 4.34 4.06 2d1sA1 ALA 37 HB3 0.13 0.03 -0.03 -0.04 1.41 1.50 2d1sA1 LYS 38 H 0.01 0.58 -0.14 -0.55 8.42 8.32 2d1sA1 LYS 38 HA 0.03 -0.00 0.43 -0.75 4.32 4.02 2d1sA1 LYS 38 HB2 -0.02 0.17 0.16 -0.04 1.87 2.14 2d1sA1 LYS 38 HB3 -0.00 -0.05 0.05 -0.04 1.79 1.75 2d1sA1 LEU 39 H 0.03 0.31 -0.29 -0.55 8.37 7.87 2d1sA1 LEU 39 HA 0.03 0.04 0.52 -0.75 4.35 4.18 2d1sA1 LEU 39 HB2 0.04 0.03 0.10 -0.04 1.64 1.77 2d1sA1 LEU 39 HB3 0.07 0.05 0.17 -0.04 1.64 1.90 2d1sA1 LEU 39 HG 0.05 -0.03 -0.17 -0.04 1.64 1.45 2d1sA1 LEU 39 HD13 0.03 -0.00 0.05 -0.04 0.93 0.97 2d1sA1 LEU 39 HD23 0.07 0.00 -0.02 -0.04 0.89 0.91 2d1sA1 GLY 40 H 0.08 0.27 -0.40 -0.55 8.43 7.82 2d1sA1 GLY 40 HA2 0.09 -0.02 0.32 -0.51 4.01 3.88 2d1sA1 GLY 40 HA3 0.06 0.09 0.63 -0.51 4.01 4.28 2d1sA1 ALA 41 H 0.12 0.42 0.11 -0.55 8.40 8.50 2d1sA1 ALA 41 HA 0.10 0.14 0.40 -0.75 4.34 4.22 2d1sA1 ALA 41 HB3 0.08 0.03 0.02 -0.04 1.41 1.50 2d1sA1 ILE 42 H 0.12 0.24 0.16 -0.55 8.25 8.21 2d1sA1 ILE 42 HA 0.09 -0.08 0.85 -0.75 4.18 4.28 2d1sA1 ILE 42 HB 0.04 0.07 0.07 -0.04 1.89 2.03 2d1sA1 ILE 42 HG12 0.07 -0.07 -0.09 -0.04 1.49 1.35 2d1sA1 ILE 42 HG13 0.07 0.04 -0.04 -0.04 1.21 1.24 2d1sA1 ILE 42 HG23 0.02 -0.03 -0.28 -0.04 0.93 0.60 2d1sA1 ILE 42 HD13 0.06 0.02 -0.03 -0.04 0.88 0.89 2d1sA1 ALA 43 H -0.13 0.36 0.31 -0.55 8.40 8.39 2d1sA1 ALA 43 HA -0.78 0.36 0.70 -0.75 4.34 3.87 2d1sA1 ALA 43 HB3 -1.02 -0.02 -0.06 -0.04 1.41 0.27 2d1sA1 PHE 44 H 0.02 0.40 0.28 -0.55 8.34 8.49 2d1sA1 PHE 44 HA -0.12 0.35 1.05 -0.75 4.62 5.14 2d1sA1 PHE 44 HB2 -0.03 -0.08 0.10 -0.04 3.15 3.10 2d1sA1 PHE 44 HB3 0.04 -0.09 -0.02 -0.04 3.06 2.95 2d1sA1 PHE 44 HD2 -0.55 -0.05 -0.07 -0.04 7.28 6.57 2d1sA1 PHE 44 HE2 -0.75 -0.02 -0.09 -0.04 7.38 6.47 2d1sA1 PHE 44 HZ -0.86 -0.01 -0.11 -0.04 7.32 6.31 2d1sA1 THR 45 H 0.05 0.76 0.32 -0.55 8.28 8.86 2d1sA1 THR 45 HA 0.05 0.34 0.90 -0.75 4.39 4.92 2d1sA1 THR 45 HB -0.24 -0.04 -0.07 -0.04 4.32 3.94 2d1sA1 THR 45 HG23 -0.26 0.02 -0.37 -0.04 1.22 0.56 2d1sA1 ASN 46 H 0.05 0.66 0.17 -0.55 8.53 8.86 2d1sA1 ASN 46 HA 0.03 0.15 0.82 -0.75 4.76 5.01 2d1sA1 ASN 46 HB2 0.08 -0.01 0.14 -0.04 2.88 3.04 2d1sA1 ASN 46 HB3 0.04 -0.08 0.25 -0.04 2.79 2.96 2d1sA1 ASN 46 HD21 0.00 0.04 0.05 -0.04 7.03 7.08 2d1sA1 ASN 46 HD22 0.04 -0.05 0.07 -0.04 7.74 7.77 2d1sA1 ALA 47 H -0.05 0.75 0.29 -0.55 8.40 8.84 2d1sA1 ALA 47 HA -0.15 0.15 0.21 -0.75 4.34 3.79 2d1sA1 ALA 47 HB3 -0.01 -0.01 -0.06 -0.04 1.41 1.29 2d1sA1 VAL 48 H 0.00 -0.02 -0.14 -0.55 8.24 7.54 2d1sA1 VAL 48 HA 0.05 0.24 0.57 -0.75 4.13 4.23 2d1sA1 VAL 48 HB -0.01 0.07 0.06 -0.04 2.12 2.20 2d1sA1 VAL 48 HG13 -0.06 -0.01 0.03 -0.04 0.97 0.89 2d1sA1 VAL 48 HG23 -0.03 -0.01 -0.01 -0.04 0.95 0.87 2d1sA1 THR 49 H 0.03 -0.05 -0.11 -0.55 8.28 7.61 2d1sA1 THR 49 HA 0.03 0.26 0.87 -0.75 4.39 4.80 2d1sA1 THR 49 HB 0.02 0.07 0.11 -0.04 4.32 4.48 2d1sA1 THR 49 HG23 0.01 -0.01 -0.02 -0.04 1.22 1.16 2d1sA1 GLY 50 H 0.09 0.45 -0.08 -0.55 8.43 8.34 2d1sA1 GLY 50 HA2 0.21 0.10 0.23 -0.51 4.01 4.03 2d1sA1 GLY 50 HA3 0.12 0.13 0.52 -0.51 4.01 4.27 2d1sA1 VAL 51 H 0.04 -0.11 -0.24 -0.55 8.24 7.37 2d1sA1 VAL 51 HA -0.00 0.13 0.45 -0.75 4.13 3.95 2d1sA1 VAL 51 HB 0.02 -0.17 0.10 -0.04 2.12 2.03 2d1sA1 VAL 51 HG13 -0.10 0.00 -0.16 -0.04 0.97 0.68 2d1sA1 VAL 51 HG23 -0.00 0.02 -0.02 -0.04 0.95 0.91 2d1sA1 ASP 52 H -0.03 0.17 0.24 -0.55 8.40 8.24 2d1sA1 ASP 52 HA 0.06 0.31 1.06 -0.75 4.63 5.31 2d1sA1 ASP 52 HB2 0.01 -0.05 0.10 -0.04 2.71 2.73 2d1sA1 ASP 52 HB3 0.05 -0.02 -0.08 -0.04 2.70 2.60 2d1sA1 TYR 53 H 0.24 0.72 0.32 -0.55 8.29 9.02 2d1sA1 TYR 53 HA 0.11 0.14 0.73 -0.75 4.56 4.78 2d1sA1 TYR 53 HB2 0.23 -0.03 0.17 -0.04 3.06 3.39 2d1sA1 TYR 53 HB3 0.33 0.06 -0.02 -0.04 2.98 3.31 2d1sA1 TYR 53 HD2 0.14 -0.03 -0.12 -0.04 7.15 7.09 2d1sA1 TYR 53 HE2 0.03 -0.06 -0.12 -0.04 6.85 6.65 2d1sA1 SER 54 H 0.16 0.14 0.09 -0.55 8.46 8.31 2d1sA1 SER 54 HA 0.12 0.16 0.80 -0.75 4.49 4.81 2d1sA1 SER 54 HB2 0.15 0.24 0.13 -0.04 3.95 4.42 2d1sA1 SER 54 HB3 0.11 0.10 0.10 -0.04 3.93 4.19 2d1sA1 TYR 55 H 0.29 0.78 0.23 -0.55 8.29 9.04 2d1sA1 TYR 55 HA 0.16 0.04 0.51 -0.75 4.56 4.51 2d1sA1 TYR 55 HB2 0.13 0.12 -0.15 -0.04 3.06 3.12 2d1sA1 TYR 55 HB3 0.15 0.11 -0.09 -0.04 2.98 3.11 2d1sA1 TYR 55 HD2 0.10 -0.04 -0.28 -0.04 7.15 6.88 2d1sA1 TYR 55 HE2 -0.05 0.16 -0.20 -0.04 6.85 6.72 2d1sA1 ALA 56 H 0.22 0.21 -0.09 -0.55 8.40 8.20 2d1sA1 ALA 56 HA 0.16 0.11 0.38 -0.75 4.34 4.24 2d1sA1 ALA 56 HB3 0.12 0.05 0.07 -0.04 1.41 1.60 2d1sA1 GLU 57 H 0.18 0.06 -0.24 -0.55 8.60 8.05 2d1sA1 GLU 57 HA 0.13 0.09 0.41 -0.75 4.29 4.17 2d1sA1 GLU 57 HB2 0.31 0.01 0.12 -0.04 2.09 2.48 2d1sA1 GLU 57 HB3 0.27 0.02 0.00 -0.04 1.99 2.24 2d1sA1 GLU 57 HG2 0.11 0.06 0.04 -0.04 2.34 2.51 2d1sA1 GLU 57 HG3 0.13 -0.03 0.06 -0.04 2.34 2.45 2d1sA1 TYR 58 H 0.31 0.57 -0.18 -0.55 8.29 8.43 2d1sA1 TYR 58 HA -0.05 -0.01 0.37 -0.75 4.56 4.12 2d1sA1 TYR 58 HB2 0.05 0.14 0.06 -0.04 3.06 3.27 2d1sA1 TYR 58 HB3 0.05 0.08 -0.04 -0.04 2.98 3.02 2d1sA1 TYR 58 HD2 -0.11 0.01 -0.12 -0.04 7.15 6.89 2d1sA1 TYR 58 HE2 -0.40 0.03 -0.17 -0.04 6.85 6.27 2d1sA1 LEU 59 H 0.24 0.67 -0.16 -0.55 8.37 8.58 2d1sA1 LEU 59 HA 0.24 0.01 0.36 -0.75 4.35 4.21 2d1sA1 LEU 59 HB2 0.25 0.01 -0.01 -0.04 1.64 1.86 2d1sA1 LEU 59 HB3 0.18 0.08 0.09 -0.04 1.64 1.95 2d1sA1 LEU 59 HG 0.15 -0.02 -0.31 -0.04 1.64 1.43 2d1sA1 LEU 59 HD13 0.29 -0.01 -0.04 -0.04 0.93 1.13 2d1sA1 LEU 59 HD23 0.11 -0.00 -0.18 -0.04 0.89 0.78 2d1sA1 GLU 60 H 0.12 0.54 -0.17 -0.55 8.60 8.54 2d1sA1 GLU 60 HA 0.08 -0.02 0.34 -0.75 4.29 3.94 2d1sA1 GLU 60 HB2 0.08 0.04 0.12 -0.04 2.09 2.29 2d1sA1 GLU 60 HB3 0.07 0.03 0.14 -0.04 1.99 2.19 2d1sA1 GLU 60 HG2 0.06 0.04 -0.20 -0.04 2.34 2.21 2d1sA1 GLU 60 HG3 0.06 -0.11 0.06 -0.04 2.34 2.30 2d1sA1 LYS 61 H 0.00 0.56 -0.12 -0.55 8.42 8.31 2d1sA1 LYS 61 HA -0.03 0.04 0.40 -0.75 4.32 3.98 2d1sA1 LYS 61 HB2 -0.08 0.00 0.11 -0.04 1.87 1.86 2d1sA1 LYS 61 HB3 -0.26 0.01 0.02 -0.04 1.79 1.51 2d1sA1 LYS 61 HG2 -0.15 -0.00 -0.07 -0.04 1.46 1.20 2d1sA1 LYS 61 HG3 -0.05 0.03 0.04 -0.04 1.46 1.44 2d1sA1 LYS 61 HD2 -0.18 -0.04 -0.04 -0.04 1.69 1.39 2d1sA1 LYS 61 HD3 -0.06 -0.08 -0.07 -0.04 1.68 1.44 2d1sA1 LYS 61 HE2 0.02 0.03 -0.02 -0.04 2.99 2.98 2d1sA1 LYS 61 HE3 0.04 0.00 -0.02 -0.04 2.99 2.97 2d1sA1 SER 62 H -0.07 0.44 -0.29 -0.55 8.46 8.00 2d1sA1 SER 62 HA -0.20 -0.00 0.41 -0.75 4.49 3.94 2d1sA1 SER 62 HB2 0.06 0.09 0.08 -0.04 3.95 4.14 2d1sA1 SER 62 HB3 -0.35 -0.10 -0.13 -0.04 3.93 3.31 2d1sA1 CYS 63 H 0.10 0.61 -0.15 -0.55 8.50 8.52 2d1sA1 CYS 63 HA -0.33 0.01 0.33 -0.75 4.58 3.84 2d1sA1 CYS 63 HB2 0.05 0.10 0.16 -0.04 2.97 3.24 2d1sA1 CYS 63 HB3 -0.09 -0.05 0.13 -0.04 2.97 2.92 2d1sA1 LEU 65 HA 0.01 -0.11 0.26 -0.75 4.35 3.75 2d1sA1 LEU 65 HB2 -0.10 -0.01 0.04 -0.04 1.64 1.53 2d1sA1 LEU 65 HB3 -0.16 0.09 0.02 -0.04 1.64 1.56 2d1sA1 LEU 65 HG -0.11 0.02 -0.28 -0.04 1.64 1.23 2d1sA1 LEU 65 HD13 0.18 -0.02 -0.08 -0.04 0.93 0.97 2d1sA1 LEU 65 HD23 -0.51 -0.01 -0.21 -0.04 0.89 0.11 2d1sA1 GLY 66 H -0.18 0.63 -0.88 -0.55 8.43 7.45 2d1sA1 GLY 66 HA2 0.02 -0.03 0.35 -0.51 4.01 3.84 2d1sA1 GLY 66 HA3 -0.13 0.08 0.29 -0.51 4.01 3.74 2d1sA1 LYS 67 H -0.33 0.64 0.21 -0.55 8.42 8.38 2d1sA1 LYS 67 HA 0.11 0.02 0.48 -0.75 4.32 4.18 2d1sA1 LYS 67 HB2 -0.12 0.02 0.09 -0.04 1.87 1.82 2d1sA1 LYS 67 HB3 -0.46 0.01 -0.02 -0.04 1.79 1.28 2d1sA1 LYS 67 HG2 -1.48 -0.04 -0.04 -0.04 1.46 -0.15 2d1sA1 LYS 67 HG3 -0.39 0.08 -0.15 -0.04 1.46 0.96 2d1sA1 LYS 67 HD2 0.06 -0.01 0.09 -0.04 1.69 1.79 2d1sA1 LYS 67 HD3 0.19 -0.02 0.02 -0.04 1.68 1.83 2d1sA1 LYS 67 HE2 -0.04 -0.02 -0.00 -0.04 2.99 2.88 2d1sA1 LYS 67 HE3 -0.09 0.04 0.01 -0.04 2.99 2.90 2d1sA1 ALA 68 H -0.11 0.12 -0.31 -0.55 8.40 7.55 2d1sA1 ALA 68 HA -0.13 0.34 0.38 -0.75 4.34 4.18 2d1sA1 ALA 68 HB3 -0.09 0.03 -0.02 -0.04 1.41 1.29 2d1sA1 LEU 69 H 0.08 0.60 -0.23 -0.55 8.37 8.28 2d1sA1 LEU 69 HA 0.20 -0.02 0.38 -0.75 4.35 4.15 2d1sA1 LEU 69 HB2 0.09 0.17 0.07 -0.04 1.64 1.94 2d1sA1 LEU 69 HB3 0.09 -0.08 -0.05 -0.04 1.64 1.56 2d1sA1 LEU 69 HG 0.17 0.17 -0.04 -0.04 1.64 1.89 2d1sA1 LEU 69 HD13 -0.02 -0.03 -0.19 -0.04 0.93 0.65 2d1sA1 LEU 69 HD23 0.12 -0.03 -0.10 -0.04 0.89 0.83 2d1sA1 GLN 70 H 0.10 0.45 -0.15 -0.55 8.47 8.32 2d1sA1 GLN 70 HA 0.11 0.18 0.57 -0.75 4.36 4.45 2d1sA1 GLN 70 HB2 0.09 0.10 0.20 -0.04 2.15 2.51 2d1sA1 GLN 70 HB3 0.08 -0.07 0.04 -0.04 2.02 2.03 2d1sA1 GLN 70 HG2 0.12 0.01 0.04 -0.04 2.40 2.52 2d1sA1 GLN 70 HG3 0.16 0.15 0.08 -0.04 2.39 2.73 2d1sA1 GLN 70 HE21 0.09 -0.00 -0.00 -0.04 6.97 7.02 2d1sA1 GLN 70 HE22 0.13 0.01 0.02 -0.04 7.69 7.81 2d1sA1 ASN 71 H 0.02 0.67 0.01 -0.55 8.53 8.68 2d1sA1 ASN 71 HA 0.01 -0.03 0.42 -0.75 4.76 4.40 2d1sA1 ASN 71 HB2 -0.06 0.23 0.25 -0.04 2.88 3.26 2d1sA1 ASN 71 HB3 -0.05 -0.09 0.05 -0.04 2.79 2.67 2d1sA1 ASN 71 HD21 -0.12 -0.17 -0.00 -0.04 7.03 6.70 2d1sA1 ASN 71 HD22 -0.13 0.45 0.03 -0.04 7.74 8.04 2d1sA1 TYR 72 H 0.17 0.41 -0.34 -0.55 8.29 7.98 2d1sA1 TYR 72 HA -0.01 -0.00 0.45 -0.75 4.56 4.23 2d1sA1 TYR 72 HB2 0.05 0.05 0.08 -0.04 3.06 3.21 2d1sA1 TYR 72 HB3 0.12 0.12 0.12 -0.04 2.98 3.30 2d1sA1 TYR 72 HD2 0.12 0.01 -0.18 -0.04 7.15 7.06 2d1sA1 TYR 72 HE2 0.12 -0.04 -0.08 -0.04 6.85 6.81 2d1sA1 GLY 73 H 0.16 0.35 -0.39 -0.55 8.43 8.01 2d1sA1 GLY 73 HA2 0.05 0.04 0.23 -0.51 4.01 3.82 2d1sA1 GLY 73 HA3 0.03 0.09 0.80 -0.51 4.01 4.41 2d1sA1 LEU 74 H 0.23 0.40 0.12 -0.55 8.37 8.58 2d1sA1 LEU 74 HA 0.13 -0.01 0.56 -0.75 4.35 4.27 2d1sA1 LEU 74 HB2 0.12 0.03 -0.07 -0.04 1.64 1.68 2d1sA1 LEU 74 HB3 0.09 -0.04 -0.02 -0.04 1.64 1.63 2d1sA1 LEU 74 HG 0.21 0.10 0.02 -0.04 1.64 1.93 2d1sA1 LEU 74 HD13 0.00 -0.04 -0.09 -0.04 0.93 0.77 2d1sA1 LEU 74 HD23 0.20 -0.01 -0.06 -0.04 0.89 0.97 2d1sA1 VAL 75 H 0.07 0.07 0.20 -0.55 8.24 8.03 2d1sA1 VAL 75 HA 0.06 0.19 0.82 -0.75 4.13 4.44 2d1sA1 VAL 75 HB 0.04 -0.06 0.14 -0.04 2.12 2.20 2d1sA1 VAL 75 HG13 0.04 0.05 -0.04 -0.04 0.97 0.97 2d1sA1 VAL 75 HG23 0.04 0.02 -0.04 -0.04 0.95 0.94 2d1sA1 VAL 76 H 0.04 0.08 0.15 -0.55 8.24 7.97 2d1sA1 VAL 76 HA 0.05 0.22 0.47 -0.75 4.13 4.12 2d1sA1 VAL 76 HB 0.02 -0.07 0.17 -0.04 2.12 2.20 2d1sA1 VAL 76 HG13 0.02 -0.00 0.01 -0.04 0.97 0.96 2d1sA1 VAL 76 HG23 0.03 0.04 0.11 -0.04 0.95 1.10 2d1sA1 ASP 77 H 0.05 0.80 0.48 -0.55 8.40 9.19 2d1sA1 ASP 77 HA 0.05 0.00 0.47 -0.75 4.63 4.40 2d1sA1 ASP 77 HB2 0.03 -0.11 -0.10 -0.04 2.71 2.48 2d1sA1 ASP 77 HB3 0.03 0.10 0.26 -0.04 2.70 3.04 2d1sA1 GLY 78 H 0.05 0.53 -0.15 -0.55 8.43 8.32 2d1sA1 GLY 78 HA2 0.04 0.10 0.64 -0.51 4.01 4.28 2d1sA1 GLY 78 HA3 0.05 -0.01 0.39 -0.51 4.01 3.93 2d1sA1 ARG 79 H 0.03 0.17 0.21 -0.55 8.46 8.33 2d1sA1 ARG 79 HA 0.02 0.36 0.90 -0.75 4.34 4.87 2d1sA1 ARG 79 HB2 0.02 0.06 0.07 -0.04 1.90 2.01 2d1sA1 ARG 79 HB3 0.01 -0.02 -0.21 -0.04 1.80 1.54 2d1sA1 ARG 79 HG2 0.03 -0.04 -0.42 -0.04 1.67 1.20 2d1sA1 ARG 79 HG3 0.02 0.22 -0.07 -0.04 1.67 1.80 2d1sA1 ARG 79 HD2 0.02 -0.06 -0.15 -0.04 3.22 2.99 2d1sA1 ARG 79 HD3 0.03 0.06 -0.03 -0.04 3.22 3.23 2d1sA1 ILE 80 H 0.00 0.69 0.31 -0.55 8.25 8.71 2d1sA1 ILE 80 HA -0.02 0.05 0.76 -0.75 4.18 4.23 2d1sA1 ILE 80 HB 0.13 0.00 0.14 -0.04 1.89 2.11 2d1sA1 ILE 80 HG12 -0.01 0.13 -0.12 -0.04 1.49 1.45 2d1sA1 ILE 80 HG13 -0.03 -0.12 -0.26 -0.04 1.21 0.75 2d1sA1 ILE 80 HG23 0.01 -0.03 -0.11 -0.04 0.93 0.76 2d1sA1 ILE 80 HD13 -0.11 0.01 -0.13 -0.04 0.88 0.62 2d1sA1 ALA 81 H -0.00 0.58 0.40 -0.55 8.40 8.84 2d1sA1 ALA 81 HA -0.04 0.04 0.88 -0.75 4.34 4.46 2d1sA1 ALA 81 HB3 -0.05 0.03 0.01 -0.04 1.41 1.36 2d1sA1 LEU 82 H -0.10 0.46 0.28 -0.55 8.37 8.46 2d1sA1 LEU 82 HA -0.10 0.26 0.91 -0.75 4.35 4.67 2d1sA1 LEU 82 HB2 -0.32 -0.11 0.15 -0.04 1.64 1.33 2d1sA1 LEU 82 HB3 -0.42 -0.04 0.08 -0.04 1.64 1.22 2d1sA1 LEU 82 HG -0.32 0.06 -0.13 -0.04 1.64 1.22 2d1sA1 LEU 82 HD13 -0.38 -0.01 -0.20 -0.04 0.93 0.29 2d1sA1 LEU 82 HD23 -1.08 -0.01 0.01 -0.04 0.89 -0.24 2d1sA1 CYS 83 H -0.11 0.63 0.14 -0.55 8.50 8.61 2d1sA1 CYS 83 HA -0.15 0.17 0.28 -0.75 4.58 4.14 2d1sA1 CYS 83 HB2 -0.14 0.15 -0.10 -0.04 2.97 2.83 2d1sA1 CYS 83 HB3 -0.11 -0.05 0.04 -0.04 2.97 2.81 2d1sA1 SER 84 H 0.02 0.66 0.20 -0.55 8.46 8.79 2d1sA1 SER 84 HA -0.00 -0.08 0.87 -0.75 4.49 4.52 2d1sA1 SER 84 HB2 -0.01 0.04 -0.28 -0.04 3.95 3.66 2d1sA1 SER 84 HB3 0.27 0.07 -0.04 -0.04 3.93 4.18 2d1sA1 GLU 85 H 0.00 0.08 0.19 -0.55 8.60 8.33 2d1sA1 GLU 85 HA -0.03 0.03 0.70 -0.75 4.29 4.25 2d1sA1 GLU 85 HB2 -0.04 0.08 0.16 -0.04 2.09 2.24 2d1sA1 GLU 85 HB3 -0.02 -0.05 0.16 -0.04 1.99 2.04 2d1sA1 GLU 85 HG2 -0.02 0.18 -0.37 -0.04 2.34 2.09 2d1sA1 GLU 85 HG3 -0.04 0.09 -0.01 -0.04 2.34 2.35 2d1sA1 ASN 86 H -0.15 0.11 0.13 -0.55 8.53 8.08 2d1sA1 ASN 86 HA -0.22 0.03 0.37 -0.75 4.76 4.19 2d1sA1 ASN 86 HB2 -0.31 0.01 0.09 -0.04 2.88 2.63 2d1sA1 ASN 86 HB3 -0.58 0.07 -0.10 -0.04 2.79 2.14 2d1sA1 ASN 86 HD21 -0.73 0.44 -0.05 -0.04 7.03 6.65 2d1sA1 ASN 86 HD22 -0.73 0.06 -0.16 -0.04 7.74 6.86 2d1sA1 CYS 87 H 0.25 0.31 0.26 -0.55 8.50 8.77 2d1sA1 CYS 87 HA 0.07 0.13 0.43 -0.75 4.58 4.47 2d1sA1 CYS 87 HB2 0.06 -0.04 0.13 -0.04 2.97 3.09 2d1sA1 CYS 87 HB3 0.05 0.12 -0.03 -0.04 2.97 3.07 2d1sA1 GLU 88 H 0.13 0.19 0.10 -0.55 8.60 8.47 2d1sA1 GLU 88 HA 0.09 0.15 0.26 -0.75 4.29 4.04 2d1sA1 GLU 88 HB2 0.29 0.08 -0.05 -0.04 2.09 2.37 2d1sA1 GLU 88 HB3 0.21 0.01 -0.05 -0.04 1.99 2.11 2d1sA1 GLU 88 HG2 0.32 -0.02 -0.08 -0.04 2.34 2.52 2d1sA1 GLU 88 HG3 0.41 0.10 -0.16 -0.04 2.34 2.65 2d1sA1 GLU 89 H 0.04 -0.00 -0.36 -0.55 8.60 7.74 2d1sA1 GLU 89 HA -0.31 0.19 0.51 -0.75 4.29 3.93 2d1sA1 GLU 89 HB2 -0.05 -0.09 -0.13 -0.04 2.09 1.78 2d1sA1 GLU 89 HB3 -0.17 0.08 0.03 -0.04 1.99 1.89 2d1sA1 GLU 89 HG2 -0.01 0.18 0.04 -0.04 2.34 2.51 2d1sA1 GLU 89 HG3 -0.13 0.05 -0.05 -0.04 2.34 2.16 2d1sA1 PHE 90 H 0.08 0.45 -0.41 -0.55 8.34 7.92 2d1sA1 PHE 90 HA -0.21 0.00 0.09 -0.75 4.62 3.74 2d1sA1 PHE 90 HB2 0.04 -0.06 0.14 -0.04 3.15 3.22 2d1sA1 PHE 90 HB3 -0.47 0.06 0.01 -0.04 3.06 2.61 2d1sA1 PHE 90 HD2 -0.83 0.04 -0.23 -0.04 7.28 6.21 2d1sA1 PHE 90 HE2 -0.22 0.15 -0.13 -0.04 7.38 7.14 2d1sA1 PHE 90 HZ -0.03 -0.00 -0.12 -0.04 7.32 7.12 2d1sA1 PHE 91 H 0.03 0.17 -0.35 -0.55 8.34 7.63 2d1sA1 PHE 91 HA -0.10 0.10 0.44 -0.75 4.62 4.30 2d1sA1 PHE 91 HB2 -0.06 0.06 -0.04 -0.04 3.15 3.07 2d1sA1 PHE 91 HB3 0.04 0.02 0.03 -0.04 3.06 3.11 2d1sA1 PHE 91 HD2 -0.34 -0.00 -0.07 -0.04 7.28 6.83 2d1sA1 PHE 91 HE2 -1.42 0.01 -0.05 -0.04 7.38 5.88 2d1sA1 PHE 91 HZ -0.43 0.05 -0.14 -0.04 7.32 6.76 2d1sA1 ILE 92 H -0.29 0.46 -0.30 -0.55 8.25 7.57 2d1sA1 ILE 92 HA -0.37 0.07 0.40 -0.75 4.18 3.52 2d1sA1 ILE 92 HB -0.43 0.07 0.07 -0.04 1.89 1.57 2d1sA1 ILE 92 HG12 -1.21 0.05 -0.02 -0.04 1.49 0.28 2d1sA1 ILE 92 HG13 -1.05 -0.09 -0.00 -0.04 1.21 0.02 2d1sA1 ILE 92 HG23 -0.36 0.00 -0.24 -0.04 0.93 0.30 2d1sA1 ILE 92 HD13 -0.68 -0.01 -0.01 -0.04 0.88 0.14 2d1sA1 PRO 93 HA -0.52 0.13 0.44 -0.51 4.44 3.98 2d1sA1 PRO 93 HB2 -0.58 0.02 -0.13 -0.04 2.28 1.55 2d1sA1 PRO 93 HB3 -1.20 0.06 -0.04 -0.04 2.02 0.81 2d1sA1 PRO 93 HG2 -0.64 -0.02 -0.02 -0.04 2.03 1.31 2d1sA1 PRO 93 HG3 -1.04 0.04 -0.05 -0.04 2.03 0.94 2d1sA1 PRO 93 HD2 -0.50 0.34 -0.06 -0.04 3.68 3.42 2d1sA1 PRO 93 HD3 -0.45 0.12 0.05 -0.04 3.65 3.33 2d1sA1 VAL 94 H -0.32 0.17 -0.40 -0.55 8.24 7.13 2d1sA1 VAL 94 HA -0.16 0.08 0.38 -0.75 4.13 3.67 2d1sA1 VAL 94 HB 0.01 0.06 0.09 -0.04 2.12 2.24 2d1sA1 VAL 94 HG13 0.05 0.00 -0.17 -0.04 0.97 0.82 2d1sA1 VAL 94 HG23 -0.29 0.02 -0.05 -0.04 0.95 0.58 2d1sA1 ILE 95 H -0.13 0.65 -0.09 -0.55 8.25 8.13 2d1sA1 ILE 95 HA -0.20 -0.01 0.32 -0.75 4.18 3.53 2d1sA1 ILE 95 HB -0.23 0.10 0.10 -0.04 1.89 1.81 2d1sA1 ILE 95 HG12 0.01 -0.04 -0.05 -0.04 1.49 1.37 2d1sA1 ILE 95 HG13 0.08 -0.01 0.03 -0.04 1.21 1.27 2d1sA1 ILE 95 HG23 -0.77 -0.01 -0.16 -0.04 0.93 -0.05 2d1sA1 ILE 95 HD13 0.21 -0.02 -0.13 -0.04 0.88 0.91 2d1sA1 ALA 96 H -0.31 0.58 -0.13 -0.55 8.40 7.99 2d1sA1 ALA 96 HA -0.19 0.08 0.35 -0.75 4.34 3.82 2d1sA1 ALA 96 HB3 -0.19 0.02 -0.03 -0.04 1.41 1.16 2d1sA1 GLY 97 H -0.14 0.53 -0.31 -0.55 8.43 7.96 2d1sA1 GLY 97 HA2 0.02 -0.04 0.36 -0.51 4.01 3.85 2d1sA1 GLY 97 HA3 -0.03 0.16 0.28 -0.51 4.01 3.92 2d1sA1 LEU 98 H -0.03 0.52 -0.14 -0.55 8.37 8.18 2d1sA1 LEU 98 HA 0.16 0.01 0.38 -0.75 4.35 4.15 2d1sA1 LEU 98 HB2 0.03 0.15 0.08 -0.04 1.64 1.86 2d1sA1 LEU 98 HB3 0.18 -0.22 -0.10 -0.04 1.64 1.46 2d1sA1 LEU 98 HG -0.01 0.26 0.03 -0.04 1.64 1.88 2d1sA1 LEU 98 HD13 0.08 -0.03 -0.16 -0.04 0.93 0.77 2d1sA1 LEU 98 HD23 -0.13 -0.03 -0.06 -0.04 0.89 0.62 2d1sA1 PHE 99 H 0.16 0.62 -0.25 -0.55 8.34 8.31 2d1sA1 PHE 99 HA 0.19 -0.16 0.44 -0.75 4.62 4.34 2d1sA1 PHE 99 HB2 0.19 0.25 0.11 -0.04 3.15 3.66 2d1sA1 PHE 99 HB3 0.51 -0.04 -0.07 -0.04 3.06 3.42 2d1sA1 PHE 99 HD2 0.11 -0.07 -0.18 -0.04 7.28 7.09 2d1sA1 PHE 99 HE2 0.11 -0.01 -0.13 -0.04 7.38 7.31 2d1sA1 PHE 99 HZ 0.13 -0.03 -0.15 -0.04 7.32 7.23 2d1sA1 ILE 100 H 0.25 0.38 -0.28 -0.55 8.25 8.06 2d1sA1 ILE 100 HA 0.19 0.13 0.96 -0.75 4.18 4.70 2d1sA1 ILE 100 HB 0.17 -0.01 0.07 -0.04 1.89 2.08 2d1sA1 ILE 100 HG12 0.14 0.23 0.04 -0.04 1.49 1.86 2d1sA1 ILE 100 HG13 0.12 -0.10 -0.25 -0.04 1.21 0.93 2d1sA1 ILE 100 HG23 0.42 0.06 -0.12 -0.04 0.93 1.24 2d1sA1 ILE 100 HD13 0.11 0.01 -0.12 -0.04 0.88 0.85 2d1sA1 GLY 101 H 0.19 0.30 -0.06 -0.55 8.43 8.31 2d1sA1 GLY 101 HA2 0.16 -0.02 0.28 -0.51 4.01 3.92 2d1sA1 GLY 101 HA3 0.07 0.01 0.49 -0.51 4.01 4.07 2d1sA1 VAL 102 H 0.11 0.40 -0.03 -0.55 8.24 8.17 2d1sA1 VAL 102 HA 0.06 0.07 0.80 -0.75 4.13 4.31 2d1sA1 VAL 102 HB 0.06 -0.05 -0.01 -0.04 2.12 2.07 2d1sA1 VAL 102 HG13 0.04 -0.01 -0.44 -0.04 0.97 0.51 2d1sA1 VAL 102 HG23 0.07 0.04 -0.31 -0.04 0.95 0.71 2d1sA1 GLY 103 H 0.05 0.43 0.09 -0.55 8.43 8.45 2d1sA1 GLY 103 HA2 0.04 0.13 0.25 -0.51 4.01 3.93 2d1sA1 GLY 103 HA3 0.04 0.00 0.16 -0.51 4.01 3.70 2d1sA1 VAL 104 H 0.01 0.46 0.26 -0.55 8.24 8.42 2d1sA1 VAL 104 HA -0.02 0.24 0.91 -0.75 4.13 4.50 2d1sA1 VAL 104 HB -0.04 -0.01 0.16 -0.04 2.12 2.18 2d1sA1 VAL 104 HG13 -0.12 -0.06 -0.29 -0.04 0.97 0.46 2d1sA1 VAL 104 HG23 -0.06 0.07 -0.08 -0.04 0.95 0.84 2d1sA1 ALA 105 H -0.02 0.57 0.32 -0.55 8.40 8.72 2d1sA1 ALA 105 HA 0.03 0.32 1.03 -0.75 4.34 4.96 2d1sA1 ALA 105 HB3 0.01 -0.01 0.07 -0.04 1.41 1.45 2d1sA1 PRO 106 HA -0.02 -0.06 0.80 -0.51 4.44 4.66 2d1sA1 PRO 106 HB2 0.23 0.10 0.14 -0.04 2.28 2.70 2d1sA1 PRO 106 HB3 0.21 -0.05 0.06 -0.04 2.02 2.20 2d1sA1 PRO 106 HG2 0.05 0.05 0.04 -0.04 2.03 2.12 2d1sA1 PRO 106 HG3 -0.02 -0.00 -0.08 -0.04 2.03 1.89 2d1sA1 PRO 106 HD2 0.07 0.13 0.32 -0.04 3.68 4.16 2d1sA1 PRO 106 HD3 0.02 0.33 0.16 -0.04 3.65 4.12 2d1sA1 THR 107 H -0.04 0.41 0.31 -0.55 8.28 8.42 2d1sA1 THR 107 HA -0.20 0.13 0.70 -0.75 4.39 4.27 2d1sA1 THR 107 HB -1.31 -0.13 0.14 -0.04 4.32 2.98 2d1sA1 THR 107 HG23 -0.06 0.05 -0.22 -0.04 1.22 0.95 2d1sA1 ASN 108 H -1.23 0.21 0.15 -0.55 8.53 7.11 2d1sA1 ASN 108 HA -0.14 0.31 0.74 -0.75 4.76 4.93 2d1sA1 ASN 108 HB2 -0.95 0.05 -0.02 -0.04 2.88 1.92 2d1sA1 ASN 108 HB3 -0.13 -0.03 0.02 -0.04 2.79 2.61 2d1sA1 ASN 108 HD21 0.03 -0.03 0.11 -0.04 7.03 7.10 2d1sA1 ASN 108 HD22 0.27 -0.04 0.02 -0.04 7.74 7.95 2d1sA1 GLU 109 H -0.06 0.04 -0.30 -0.55 8.60 7.73 2d1sA1 GLU 109 HA -0.08 0.18 0.36 -0.75 4.29 4.00 2d1sA1 GLU 109 HB2 -0.04 -0.11 0.02 -0.04 2.09 1.92 2d1sA1 GLU 109 HB3 -0.03 -0.05 0.03 -0.04 1.99 1.90 2d1sA1 GLU 109 HG2 -0.03 0.09 -0.09 -0.04 2.34 2.27 2d1sA1 GLU 109 HG3 -0.02 -0.16 -0.36 -0.04 2.34 1.76 2d1sA1 ILE 110 H -0.00 -0.06 -0.39 -0.55 8.25 7.24 2d1sA1 ILE 110 HA 0.03 0.17 0.36 -0.75 4.18 3.99 2d1sA1 ILE 110 HB 0.02 -0.07 0.04 -0.04 1.89 1.84 2d1sA1 ILE 110 HG12 0.04 -0.00 0.03 -0.04 1.49 1.51 2d1sA1 ILE 110 HG13 0.03 0.06 0.08 -0.04 1.21 1.34 2d1sA1 ILE 110 HG23 0.07 -0.02 -0.13 -0.04 0.93 0.81 2d1sA1 ILE 110 HD13 0.03 0.01 0.01 -0.04 0.88 0.88 2d1sA1 TYR 111 H 0.20 0.28 -0.44 -0.55 8.29 7.78 2d1sA1 TYR 111 HA -0.02 -0.05 0.45 -0.75 4.56 4.19 2d1sA1 TYR 111 HB2 -0.03 0.11 0.02 -0.04 3.06 3.11 2d1sA1 TYR 111 HB3 -0.01 0.05 -0.04 -0.04 2.98 2.94 2d1sA1 TYR 111 HD2 -0.07 -0.06 -0.13 -0.04 7.15 6.85 2d1sA1 TYR 111 HE2 -0.21 0.04 0.01 -0.04 6.85 6.65 2d1sA1 THR 112 H 0.03 0.04 0.20 -0.55 8.28 8.01 2d1sA1 THR 112 HA 0.04 0.23 0.68 -0.75 4.39 4.59 2d1sA1 THR 112 HB 0.02 0.00 0.18 -0.04 4.32 4.49 2d1sA1 THR 112 HG23 0.01 0.05 0.11 -0.04 1.22 1.34 2d1sA1 LEU 113 H 0.03 0.21 0.15 -0.55 8.37 8.22 2d1sA1 LEU 113 HA 0.05 0.12 0.45 -0.75 4.35 4.22 2d1sA1 LEU 113 HB2 0.02 -0.01 0.14 -0.04 1.64 1.75 2d1sA1 LEU 113 HB3 0.02 0.08 -0.01 -0.04 1.64 1.69 2d1sA1 LEU 113 HG 0.02 -0.01 0.06 -0.04 1.64 1.67 2d1sA1 LEU 113 HD13 0.01 0.02 0.01 -0.04 0.93 0.93 2d1sA1 LEU 113 HD23 0.01 -0.00 0.05 -0.04 0.89 0.91 2d1sA1 ARG 114 H 0.03 0.08 -0.14 -0.55 8.46 7.87 2d1sA1 ARG 114 HA 0.04 0.15 0.41 -0.75 4.34 4.18 2d1sA1 ARG 114 HB2 0.00 -0.08 0.05 -0.04 1.90 1.84 2d1sA1 ARG 114 HB3 -0.00 0.08 -0.03 -0.04 1.80 1.80 2d1sA1 ARG 114 HG2 0.01 0.07 0.01 -0.04 1.67 1.72 2d1sA1 ARG 114 HG3 0.01 -0.06 0.04 -0.04 1.67 1.62 2d1sA1 ARG 114 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2d1sA1 ARG 114 HD3 -0.01 0.05 -0.01 -0.04 3.22 3.22 2d1sA1 GLU 115 H 0.03 0.00 -0.28 -0.55 8.60 7.81 2d1sA1 GLU 115 HA 0.03 0.11 0.54 -0.75 4.29 4.22 2d1sA1 GLU 115 HB2 0.01 0.02 0.16 -0.04 2.09 2.25 2d1sA1 GLU 115 HB3 -0.19 0.02 0.04 -0.04 1.99 1.82 2d1sA1 GLU 115 HG2 -0.10 0.09 0.06 -0.04 2.34 2.35 2d1sA1 GLU 115 HG3 -0.04 -0.05 0.04 -0.04 2.34 2.24 2d1sA1 LEU 116 H 0.15 0.59 -0.14 -0.55 8.37 8.42 2d1sA1 LEU 116 HA 0.27 0.02 0.37 -0.75 4.35 4.25 2d1sA1 LEU 116 HB2 0.14 0.03 -0.04 -0.04 1.64 1.74 2d1sA1 LEU 116 HB3 0.07 0.05 0.04 -0.04 1.64 1.75 2d1sA1 LEU 116 HG -0.00 0.03 -0.16 -0.04 1.64 1.47 2d1sA1 LEU 116 HD13 -0.19 -0.01 -0.04 -0.04 0.93 0.66 2d1sA1 LEU 116 HD23 -0.04 0.02 -0.19 -0.04 0.89 0.63 2d1sA1 VAL 117 H 0.08 0.65 -0.08 -0.55 8.24 8.35 2d1sA1 VAL 117 HA 0.04 0.05 0.39 -0.75 4.13 3.85 2d1sA1 VAL 117 HB 0.04 0.03 0.11 -0.04 2.12 2.26 2d1sA1 VAL 117 HG13 0.07 0.01 -0.02 -0.04 0.97 0.99 2d1sA1 VAL 117 HG23 0.03 0.01 0.04 -0.04 0.95 0.98 2d1sA1 HIS 118 H 0.17 0.31 -0.36 -0.55 8.41 7.98 2d1sA1 HIS 118 HA 0.02 0.08 0.42 -0.75 4.63 4.40 2d1sA1 HIS 118 HB2 0.02 0.09 0.16 -0.04 3.26 3.48 2d1sA1 HIS 118 HB3 0.03 0.03 0.14 -0.04 3.20 3.35 2d1sA1 HIS 118 HD2 0.01 0.21 -0.12 -0.04 6.97 7.02 2d1sA1 HIS 118 HE1 -0.00 -0.01 -0.02 -0.04 7.75 7.67 2d1sA1 SER 119 H 0.17 0.56 -0.03 -0.55 8.46 8.61 2d1sA1 SER 119 HA 0.08 0.06 0.31 -0.75 4.49 4.18 2d1sA1 SER 119 HB2 0.26 -0.03 0.10 -0.04 3.95 4.24 2d1sA1 SER 119 HB3 0.22 -0.00 0.16 -0.04 3.93 4.26 2d1sA1 LEU 120 H 0.05 0.63 -0.07 -0.55 8.37 8.43 2d1sA1 LEU 120 HA 0.00 0.02 0.43 -0.75 4.35 4.04 2d1sA1 LEU 120 HB2 -0.00 0.09 0.01 -0.04 1.64 1.70 2d1sA1 LEU 120 HB3 -0.02 0.03 -0.02 -0.04 1.64 1.59 2d1sA1 LEU 120 HG -0.01 0.00 0.01 -0.04 1.64 1.60 2d1sA1 LEU 120 HD13 -0.05 -0.01 -0.12 -0.04 0.93 0.70 2d1sA1 LEU 120 HD23 -0.03 0.00 -0.13 -0.04 0.89 0.69 2d1sA1 GLY 121 H -0.02 0.36 -0.42 -0.55 8.43 7.80 2d1sA1 GLY 121 HA2 -0.03 -0.00 0.48 -0.51 4.01 3.95 2d1sA1 GLY 121 HA3 -0.06 0.08 0.29 -0.51 4.01 3.80 2d1sA1 ILE 122 H -0.09 0.33 -0.37 -0.55 8.25 7.58 2d1sA1 ILE 122 HA -0.06 0.08 0.60 -0.75 4.18 4.04 2d1sA1 ILE 122 HB -0.04 0.13 0.15 -0.04 1.89 2.09 2d1sA1 ILE 122 HG12 -0.14 -0.02 0.00 -0.04 1.49 1.30 2d1sA1 ILE 122 HG13 -0.36 0.13 -0.00 -0.04 1.21 0.94 2d1sA1 ILE 122 HG23 0.01 -0.06 -0.12 -0.04 0.93 0.72 2d1sA1 ILE 122 HD13 -0.06 -0.06 -0.00 -0.04 0.88 0.71 2d1sA1 SER 123 H -0.01 0.36 0.00 -0.55 8.46 8.27 2d1sA1 SER 123 HA 0.01 0.06 0.35 -0.75 4.49 4.17 2d1sA1 SER 123 HB2 0.02 -0.01 -0.06 -0.04 3.95 3.85 2d1sA1 SER 123 HB3 0.03 -0.08 -0.02 -0.04 3.93 3.82 2d1sA1 LYS 124 H -0.01 0.46 -0.24 -0.55 8.42 8.08 2d1sA1 LYS 124 HA -0.01 0.05 0.19 -0.75 4.32 3.80 2d1sA1 LYS 124 HB2 0.01 0.08 -0.26 -0.04 1.87 1.65 2d1sA1 LYS 124 HB3 0.00 -0.07 -0.00 -0.04 1.79 1.69 2d1sA1 LYS 124 HG2 -0.01 -0.05 -0.07 -0.04 1.46 1.29 2d1sA1 LYS 124 HG3 -0.01 0.10 -0.48 -0.04 1.46 1.02 2d1sA1 LYS 124 HD2 0.00 -0.00 -0.10 -0.04 1.69 1.55 2d1sA1 LYS 124 HD3 0.00 -0.08 -0.05 -0.04 1.68 1.51 2d1sA1 LYS 124 HE2 -0.00 -0.12 -0.00 -0.04 2.99 2.83 2d1sA1 LYS 124 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.93 2d1sA1 PRO 125 HA -0.00 0.12 0.21 -0.51 4.44 4.25 2d1sA1 PRO 125 HB2 -0.05 0.08 -0.30 -0.04 2.28 1.97 2d1sA1 PRO 125 HB3 -0.02 0.00 -0.45 -0.04 2.02 1.51 2d1sA1 PRO 125 HG2 -0.04 0.02 -0.15 -0.04 2.03 1.82 2d1sA1 PRO 125 HG3 -0.04 -0.06 -0.13 -0.04 2.03 1.76 2d1sA1 PRO 125 HD2 -0.02 0.17 0.06 -0.04 3.68 3.85 2d1sA1 PRO 125 HD3 -0.01 0.00 -0.15 -0.04 3.65 3.45 2d1sA1 THR 126 H -0.00 0.64 0.34 -0.55 8.28 8.71 2d1sA1 THR 126 HA 0.02 0.21 0.69 -0.75 4.39 4.56 2d1sA1 THR 126 HB 0.02 -0.01 0.21 -0.04 4.32 4.50 2d1sA1 THR 126 HG23 0.19 -0.01 0.02 -0.04 1.22 1.39 2d1sA1 ILE 127 H -0.08 0.20 0.17 -0.55 8.25 7.99 2d1sA1 ILE 127 HA -0.21 0.33 0.96 -0.75 4.18 4.49 2d1sA1 ILE 127 HB -0.28 -0.06 0.04 -0.04 1.89 1.55 2d1sA1 ILE 127 HG12 -0.38 0.06 -0.14 -0.04 1.49 0.99 2d1sA1 ILE 127 HG13 -0.29 -0.06 -0.24 -0.04 1.21 0.58 2d1sA1 ILE 127 HG23 -0.95 -0.02 -0.27 -0.04 0.93 -0.36 2d1sA1 ILE 127 HD13 -1.00 0.01 -0.10 -0.04 0.88 -0.26 2d1sA1 VAL 128 H -0.28 0.64 0.29 -0.55 8.24 8.34 2d1sA1 VAL 128 HA -0.14 0.20 0.92 -0.75 4.13 4.35 2d1sA1 VAL 128 HB -0.17 -0.02 0.03 -0.04 2.12 1.92 2d1sA1 VAL 128 HG13 -0.12 -0.04 -0.44 -0.04 0.97 0.32 2d1sA1 VAL 128 HG23 -0.09 0.03 -0.24 -0.04 0.95 0.61 2d1sA1 PHE 129 H 0.03 0.81 0.25 -0.55 8.34 8.88 2d1sA1 PHE 129 HA -0.21 0.24 0.86 -0.75 4.62 4.75 2d1sA1 PHE 129 HB2 -0.27 0.02 0.24 -0.04 3.15 3.10 2d1sA1 PHE 129 HB3 -0.25 -0.09 0.02 -0.04 3.06 2.70 2d1sA1 PHE 129 HD2 -0.25 0.07 -0.09 -0.04 7.28 6.97 2d1sA1 PHE 129 HE2 -0.34 0.03 -0.13 -0.04 7.38 6.89 2d1sA1 PHE 129 HZ -0.54 0.08 -0.15 -0.04 7.32 6.68 2d1sA1 SER 130 H -0.15 0.71 0.27 -0.55 8.46 8.75 2d1sA1 SER 130 HA -0.10 0.18 0.85 -0.75 4.49 4.67 2d1sA1 SER 130 HB2 -0.15 0.03 -0.13 -0.04 3.95 3.66 2d1sA1 SER 130 HB3 -0.16 0.02 -0.04 -0.04 3.93 3.71 2d1sA1 SER 131 H -0.06 0.53 0.37 -0.55 8.46 8.75 2d1sA1 SER 131 HA -0.07 -0.01 0.76 -0.75 4.49 4.42 2d1sA1 SER 131 HB2 -0.05 0.01 0.21 -0.04 3.95 4.08 2d1sA1 SER 131 HB3 -0.02 0.11 0.25 -0.04 3.93 4.23 2d1sA1 LYS 132 H -0.15 0.15 0.13 -0.55 8.42 7.99 2d1sA1 LYS 132 HA -0.17 0.16 0.47 -0.75 4.32 4.03 2d1sA1 LYS 132 HB2 -0.23 -0.05 0.12 -0.04 1.87 1.67 2d1sA1 LYS 132 HB3 -0.39 0.09 -0.01 -0.04 1.79 1.43 2d1sA1 LYS 132 HG2 -1.45 0.06 -0.00 -0.04 1.46 0.03 2d1sA1 LYS 132 HG3 -0.42 -0.10 -0.03 -0.04 1.46 0.87 2d1sA1 LYS 132 HD2 -0.55 0.02 0.01 -0.04 1.69 1.13 2d1sA1 LYS 132 HD3 -0.68 0.03 -0.00 -0.04 1.68 0.99 2d1sA1 LYS 132 HE2 -0.19 0.23 0.03 -0.04 2.99 3.01 2d1sA1 LYS 132 HE3 -0.19 -0.10 0.06 -0.04 2.99 2.72 2d1sA1 LYS 133 H -0.07 0.03 -0.12 -0.55 8.42 7.72 2d1sA1 LYS 133 HA -0.00 0.16 0.39 -0.75 4.32 4.12 2d1sA1 LYS 133 HB2 -0.03 0.02 0.11 -0.04 1.87 1.93 2d1sA1 LYS 133 HB3 -0.03 -0.11 0.06 -0.04 1.79 1.67 2d1sA1 LYS 133 HG2 -0.01 0.04 -0.08 -0.04 1.46 1.37 2d1sA1 LYS 133 HG3 -0.01 0.06 0.05 -0.04 1.46 1.53 2d1sA1 LYS 133 HD2 -0.02 0.02 0.02 -0.04 1.69 1.66 2d1sA1 LYS 133 HD3 -0.02 -0.10 -0.02 -0.04 1.68 1.50 2d1sA1 GLY 134 H -0.04 0.01 -0.32 -0.55 8.43 7.53 2d1sA1 GLY 134 HA2 -0.04 0.13 0.44 -0.51 4.01 4.03 2d1sA1 GLY 134 HA3 -0.06 0.03 0.25 -0.51 4.01 3.73 2d1sA1 LEU 135 H -0.03 0.38 -0.49 -0.55 8.37 7.69 2d1sA1 LEU 135 HA -0.12 0.02 0.17 -0.75 4.35 3.66 2d1sA1 LEU 135 HB2 -0.02 0.04 0.05 -0.04 1.64 1.66 2d1sA1 LEU 135 HB3 0.05 0.08 0.11 -0.04 1.64 1.83 2d1sA1 LEU 135 HG -0.13 -0.01 -0.24 -0.04 1.64 1.22 2d1sA1 LEU 135 HD13 -0.58 -0.01 -0.07 -0.04 0.93 0.23 2d1sA1 LEU 135 HD23 0.04 0.01 -0.07 -0.04 0.89 0.83 2d1sA1 ASP 136 H -0.01 0.21 -0.15 -0.55 8.40 7.91 2d1sA1 ASP 136 HA -0.02 0.09 0.31 -0.75 4.63 4.25 2d1sA1 ASP 136 HB2 0.00 0.01 0.07 -0.04 2.71 2.75 2d1sA1 ASP 136 HB3 -0.00 0.02 -0.02 -0.04 2.70 2.66 2d1sA1 LYS 137 H -0.03 0.18 -0.30 -0.55 8.42 7.71 2d1sA1 LYS 137 HA -0.01 0.04 0.48 -0.75 4.32 4.07 2d1sA1 LYS 137 HB2 -0.03 0.10 0.11 -0.04 1.87 2.02 2d1sA1 LYS 137 HB3 -0.02 -0.02 -0.05 -0.04 1.79 1.66 2d1sA1 LYS 137 HG2 0.00 -0.06 0.01 -0.04 1.46 1.38 2d1sA1 LYS 137 HG3 -0.00 -0.04 0.02 -0.04 1.46 1.39 2d1sA1 LYS 137 HD2 -0.01 0.02 0.06 -0.04 1.69 1.73 2d1sA1 LYS 137 HD3 0.02 0.01 -0.06 -0.04 1.68 1.61 2d1sA1 LYS 137 HE2 0.02 -0.15 0.02 -0.04 2.99 2.84 2d1sA1 LYS 137 HE3 0.01 -0.06 0.02 -0.04 2.99 2.91 2d1sA1 VAL 138 H -0.07 0.47 -0.09 -0.55 8.24 8.01 2d1sA1 VAL 138 HA -0.06 0.02 0.45 -0.75 4.13 3.79 2d1sA1 VAL 138 HB -0.13 0.07 0.04 -0.04 2.12 2.05 2d1sA1 VAL 138 HG13 -0.12 0.01 -0.18 -0.04 0.97 0.65 2d1sA1 VAL 138 HG23 -0.10 0.02 -0.09 -0.04 0.95 0.74 2d1sA1 ILE 139 H -0.08 0.61 -0.09 -0.55 8.25 8.14 2d1sA1 ILE 139 HA -0.03 0.08 0.37 -0.75 4.18 3.85 2d1sA1 ILE 139 HB -0.02 0.05 0.11 -0.04 1.89 1.99 2d1sA1 ILE 139 HG12 -0.02 0.03 -0.02 -0.04 1.49 1.43 2d1sA1 ILE 139 HG13 -0.17 0.05 0.01 -0.04 1.21 1.06 2d1sA1 ILE 139 HG23 0.04 -0.00 -0.14 -0.04 0.93 0.79 2d1sA1 ILE 139 HD13 -0.01 -0.03 -0.09 -0.04 0.88 0.72 2d1sA1 THR 140 H -0.02 0.44 -0.23 -0.55 8.28 7.92 2d1sA1 THR 140 HA 0.00 0.04 0.39 -0.75 4.39 4.07 2d1sA1 THR 140 HB -0.00 0.07 0.20 -0.04 4.32 4.55 2d1sA1 THR 140 HG23 0.01 -0.03 -0.07 -0.04 1.22 1.10 2d1sA1 VAL 141 H -0.01 0.57 -0.13 -0.55 8.24 8.12 2d1sA1 VAL 141 HA 0.01 -0.05 0.32 -0.75 4.13 3.65 2d1sA1 VAL 141 HB -0.02 0.10 0.11 -0.04 2.12 2.27 2d1sA1 VAL 141 HG13 -0.01 0.00 -0.17 -0.04 0.97 0.76 2d1sA1 VAL 141 HG23 0.01 -0.01 -0.08 -0.04 0.95 0.83 2d1sA1 GLN 142 H -0.02 0.56 -0.28 -0.55 8.47 8.19 2d1sA1 GLN 142 HA -0.01 0.14 0.31 -0.75 4.36 4.05 2d1sA1 GLN 142 HB2 -0.02 -0.05 0.02 -0.04 2.15 2.06 2d1sA1 GLN 142 HB3 0.00 0.11 0.05 -0.04 2.02 2.15 2d1sA1 GLN 142 HG2 0.01 -0.03 -0.17 -0.04 2.40 2.16 2d1sA1 GLN 142 HG3 0.00 0.12 0.01 -0.04 2.39 2.49 2d1sA1 GLN 142 HE21 0.05 -0.12 -0.21 -0.04 6.97 6.65 2d1sA1 GLN 142 HE22 0.02 0.55 -0.17 -0.04 7.69 8.04 2d1sA1 LYS 143 H 0.00 0.40 -0.46 -0.55 8.42 7.81 2d1sA1 LYS 143 HA 0.01 0.04 0.38 -0.75 4.32 3.99 2d1sA1 LYS 143 HB2 0.01 0.12 0.10 -0.04 1.87 2.05 2d1sA1 LYS 143 HB3 0.01 -0.09 0.04 -0.04 1.79 1.71 2d1sA1 LYS 143 HG2 0.01 -0.04 0.00 -0.04 1.46 1.40 2d1sA1 LYS 143 HG3 0.01 0.22 0.08 -0.04 1.46 1.72 2d1sA1 LYS 143 HD2 0.01 -0.02 0.04 -0.04 1.69 1.67 2d1sA1 LYS 143 HD3 0.01 -0.05 0.00 -0.04 1.68 1.60 2d1sA1 LYS 143 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.92 2d1sA1 LYS 143 HE3 0.01 0.02 -0.12 -0.04 2.99 2.86 2d1sA1 THR 144 H 0.01 0.34 -0.25 -0.55 8.28 7.83 2d1sA1 THR 144 HA 0.01 0.10 0.80 -0.75 4.39 4.55 2d1sA1 THR 144 HB 0.01 0.07 0.15 -0.04 4.32 4.52 2d1sA1 THR 144 HG23 0.01 -0.02 -0.08 -0.04 1.22 1.09 2d1sA1 VAL 145 H 0.00 0.71 0.11 -0.55 8.24 8.51 2d1sA1 VAL 145 HA -0.00 0.07 0.65 -0.75 4.13 4.10 2d1sA1 VAL 145 HB -0.01 -0.02 0.03 -0.04 2.12 2.08 2d1sA1 VAL 145 HG13 -0.01 0.01 -0.13 -0.04 0.97 0.80 2d1sA1 VAL 145 HG23 -0.00 -0.02 -0.06 -0.04 0.95 0.82 2d1sA1 THR 146 H 0.00 0.31 -0.07 -0.55 8.28 7.97 2d1sA1 THR 146 HA 0.01 0.35 0.13 -0.75 4.39 4.12 2d1sA1 THR 146 HB 0.01 -0.03 0.07 -0.04 4.32 4.32 2d1sA1 THR 146 HG23 0.01 0.05 -0.10 -0.04 1.22 1.13 2d1sA1 THR 147 H 0.00 -0.01 -0.48 -0.55 8.28 7.25 2d1sA1 THR 147 HA 0.01 0.10 0.56 -0.75 4.39 4.31 2d1sA1 THR 147 HB 0.01 0.03 -0.00 -0.04 4.32 4.32 2d1sA1 THR 147 HG23 0.01 -0.02 -0.04 -0.04 1.22 1.13 2d1sA1 ILE 148 H -0.00 0.39 -0.24 -0.55 8.25 7.85 2d1sA1 ILE 148 HA -0.01 0.23 0.62 -0.75 4.18 4.27 2d1sA1 ILE 148 HB -0.01 0.04 0.07 -0.04 1.89 1.94 2d1sA1 ILE 148 HG12 -0.03 0.09 -0.13 -0.04 1.49 1.38 2d1sA1 ILE 148 HG13 -0.02 -0.01 -0.06 -0.04 1.21 1.08 2d1sA1 ILE 148 HG23 -0.05 -0.05 -0.32 -0.04 0.93 0.47 2d1sA1 ILE 148 HD13 -0.03 -0.05 -0.13 -0.04 0.88 0.63 2d1sA1 LYS 149 H 0.02 0.50 0.36 -0.55 8.42 8.75 2d1sA1 LYS 149 HA 0.04 0.09 0.47 -0.75 4.32 4.17 2d1sA1 LYS 149 HB2 0.07 0.04 0.12 -0.04 1.87 2.06 2d1sA1 LYS 149 HB3 0.14 0.06 0.19 -0.04 1.79 2.15 2d1sA1 LYS 149 HG2 0.14 -0.06 -0.16 -0.04 1.46 1.33 2d1sA1 LYS 149 HG3 0.05 -0.03 0.06 -0.04 1.46 1.50 2d1sA1 LYS 149 HD2 0.02 -0.02 0.02 -0.04 1.69 1.67 2d1sA1 LYS 149 HD3 0.12 0.02 0.01 -0.04 1.68 1.80 2d1sA1 LYS 149 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.87 2d1sA1 LYS 149 HE3 -0.04 -0.05 -0.00 -0.04 2.99 2.86 2d1sA1 THR 150 H -0.02 0.39 0.19 -0.55 8.28 8.30 2d1sA1 THR 150 HA 0.05 0.14 0.85 -0.75 4.39 4.68 2d1sA1 THR 150 HB -0.10 -0.05 0.02 -0.04 4.32 4.15 2d1sA1 THR 150 HG23 0.03 -0.01 -0.17 -0.04 1.22 1.03 2d1sA1 ILE 151 H 0.05 0.25 0.16 -0.55 8.25 8.16 2d1sA1 ILE 151 HA -0.25 0.26 0.96 -0.75 4.18 4.39 2d1sA1 ILE 151 HB -0.12 -0.01 0.07 -0.04 1.89 1.78 2d1sA1 ILE 151 HG12 -0.14 -0.01 -0.15 -0.04 1.49 1.15 2d1sA1 ILE 151 HG13 -0.05 0.02 -0.44 -0.04 1.21 0.70 2d1sA1 ILE 151 HG23 -0.33 -0.02 -0.17 -0.04 0.93 0.37 2d1sA1 ILE 151 HD13 -0.10 0.01 -0.19 -0.04 0.88 0.56 2d1sA1 VAL 152 H -0.45 0.67 0.32 -0.55 8.24 8.23 2d1sA1 VAL 152 HA -0.11 0.31 0.87 -0.75 4.13 4.45 2d1sA1 VAL 152 HB -1.04 -0.05 -0.03 -0.04 2.12 0.96 2d1sA1 VAL 152 HG13 -0.04 0.00 -0.41 -0.04 0.97 0.49 2d1sA1 VAL 152 HG23 -0.77 0.01 -0.26 -0.04 0.95 -0.11 2d1sA1 ILE 153 H 0.01 0.73 0.26 -0.55 8.25 8.70 2d1sA1 ILE 153 HA -0.06 0.28 0.71 -0.75 4.18 4.36 2d1sA1 ILE 153 HB 0.05 -0.05 0.08 -0.04 1.89 1.92 2d1sA1 ILE 153 HG12 0.13 0.15 -0.20 -0.04 1.49 1.53 2d1sA1 ILE 153 HG13 0.25 0.00 -0.06 -0.04 1.21 1.36 2d1sA1 ILE 153 HG23 -0.11 -0.05 -0.17 -0.04 0.93 0.55 2d1sA1 ILE 153 HD13 -0.06 0.00 -0.25 -0.04 0.88 0.53 2d1sA1 LEU 154 H -0.05 0.73 0.22 -0.55 8.37 8.72 2d1sA1 LEU 154 HA 0.01 0.11 0.21 -0.75 4.35 3.93 2d1sA1 LEU 154 HB2 -0.02 0.07 -0.23 -0.04 1.64 1.43 2d1sA1 LEU 154 HB3 -0.05 -0.11 -0.21 -0.04 1.64 1.23 2d1sA1 LEU 154 HG -0.07 -0.10 -0.37 -0.04 1.64 1.05 2d1sA1 LEU 154 HD13 -0.19 0.07 -0.12 -0.04 0.93 0.65 2d1sA1 LEU 154 HD23 -0.14 -0.01 -0.22 -0.04 0.89 0.48 2d1sA1 ASP 155 H -0.06 0.04 -0.06 -0.55 8.40 7.77 2d1sA1 ASP 155 HA -0.01 0.24 0.67 -0.75 4.63 4.78 2d1sA1 ASP 155 HB2 -0.01 0.05 0.18 -0.04 2.71 2.88 2d1sA1 ASP 155 HB3 -0.01 -0.02 -0.03 -0.04 2.70 2.60 2d1sA1 SER 156 H -0.02 0.36 -0.28 -0.55 8.46 7.98 2d1sA1 SER 156 HA -0.04 0.14 0.78 -0.75 4.49 4.63 2d1sA1 SER 156 HB2 -0.18 -0.06 -0.07 -0.04 3.95 3.60 2d1sA1 SER 156 HB3 -0.02 0.04 0.02 -0.04 3.93 3.92 2d1sA1 LYS 157 H 0.01 0.17 0.13 -0.55 8.42 8.18 2d1sA1 LYS 157 HA 0.04 0.12 0.68 -0.75 4.32 4.40 2d1sA1 LYS 157 HB2 0.02 0.02 0.05 -0.04 1.87 1.92 2d1sA1 LYS 157 HB3 0.03 0.05 0.12 -0.04 1.79 1.95 2d1sA1 LYS 157 HG2 0.02 -0.08 -0.03 -0.04 1.46 1.33 2d1sA1 LYS 157 HG3 0.02 0.05 0.01 -0.04 1.46 1.50 2d1sA1 LYS 157 HD2 0.04 0.04 0.02 -0.04 1.69 1.75 2d1sA1 LYS 157 HD3 0.05 -0.01 -0.11 -0.04 1.68 1.57 2d1sA1 LYS 157 HE2 0.03 -0.04 -0.06 -0.04 2.99 2.89 2d1sA1 LYS 157 HE3 0.01 0.04 -0.01 -0.04 2.99 2.98 2d1sA1 VAL 158 H 0.04 0.07 -0.10 -0.55 8.24 7.70 2d1sA1 VAL 158 HA 0.05 0.20 0.87 -0.75 4.13 4.49 2d1sA1 VAL 158 HB 0.06 0.06 0.10 -0.04 2.12 2.29 2d1sA1 VAL 158 HG13 0.04 -0.00 -0.12 -0.04 0.97 0.84 2d1sA1 VAL 158 HG23 0.07 0.01 -0.05 -0.04 0.95 0.94 2d1sA1 ASP 159 H 0.06 0.14 0.12 -0.55 8.40 8.18 2d1sA1 ASP 159 HA 0.11 0.03 0.57 -0.75 4.63 4.59 2d1sA1 ASP 159 HB2 0.05 -0.01 0.05 -0.04 2.71 2.76 2d1sA1 ASP 159 HB3 0.06 0.10 -0.09 -0.04 2.70 2.73 2d1sA1 TYR 160 H 0.20 0.64 0.20 -0.55 8.29 8.78 2d1sA1 TYR 160 HA 0.04 0.12 0.90 -0.75 4.56 4.86 2d1sA1 TYR 160 HB2 0.03 0.10 -0.19 -0.04 3.06 2.96 2d1sA1 TYR 160 HB3 0.05 -0.01 0.05 -0.04 2.98 3.02 2d1sA1 TYR 160 HD2 0.02 0.03 -0.05 -0.04 7.15 7.11 2d1sA1 TYR 160 HE2 -0.00 0.04 -0.00 -0.04 6.85 6.85 2d1sA1 ARG 161 H -0.26 0.20 0.13 -0.55 8.46 7.97 2d1sA1 ARG 161 HA -0.16 0.06 0.32 -0.75 4.34 3.80 2d1sA1 ARG 161 HB2 -0.13 0.09 -0.11 -0.04 1.90 1.72 2d1sA1 ARG 161 HB3 -0.07 0.06 0.19 -0.04 1.80 1.94 2d1sA1 ARG 161 HG2 -0.38 0.04 0.06 -0.04 1.67 1.35 2d1sA1 ARG 161 HG3 -1.41 -0.09 -0.07 -0.04 1.67 0.05 2d1sA1 ARG 161 HD2 -0.24 0.00 -0.01 -0.04 3.22 2.93 2d1sA1 ARG 161 HD3 -0.28 -0.02 -0.04 -0.04 3.22 2.83 2d1sA1 GLY 162 H -0.03 0.02 -0.42 -0.55 8.43 7.46 2d1sA1 GLY 162 HA2 -0.09 -0.01 0.20 -0.51 4.01 3.60 2d1sA1 GLY 162 HA3 -0.20 0.17 0.49 -0.51 4.01 3.97 2d1sA1 TYR 163 H 0.17 0.44 -0.36 -0.55 8.29 8.00 2d1sA1 TYR 163 HA 0.01 0.20 0.84 -0.75 4.56 4.86 2d1sA1 TYR 163 HB2 0.05 -0.00 0.04 -0.04 3.06 3.10 2d1sA1 TYR 163 HB3 -0.00 0.15 0.02 -0.04 2.98 3.11 2d1sA1 TYR 163 HD2 -0.02 0.12 -0.00 -0.04 7.15 7.20 2d1sA1 TYR 163 HE2 -0.03 0.01 -0.01 -0.04 6.85 6.78 2d1sA1 GLN 164 H 0.12 0.26 0.19 -0.55 8.47 8.49 2d1sA1 GLN 164 HA 0.09 -0.03 0.58 -0.75 4.36 4.24 2d1sA1 GLN 164 HB2 0.14 0.04 0.11 -0.04 2.15 2.40 2d1sA1 GLN 164 HB3 0.15 0.01 -0.03 -0.04 2.02 2.10 2d1sA1 GLN 164 HG2 0.07 -0.02 -0.02 -0.04 2.40 2.39 2d1sA1 GLN 164 HG3 0.07 0.01 0.06 -0.04 2.39 2.49 2d1sA1 GLN 164 HE21 0.10 0.08 -0.03 -0.04 6.97 7.08 2d1sA1 GLN 164 HE22 0.06 -0.01 0.00 -0.04 7.69 7.70 2d1sA1 CYS 165 H 0.09 0.04 0.11 -0.55 8.50 8.19 2d1sA1 CYS 165 HA 0.06 0.13 0.84 -0.75 4.58 4.86 2d1sA1 CYS 165 HB2 0.05 0.25 0.10 -0.04 2.97 3.33 2d1sA1 CYS 165 HB3 0.07 0.18 -0.26 -0.04 2.97 2.92 2d1sA1 LEU 166 H 0.05 0.52 0.19 -0.55 8.37 8.58 2d1sA1 LEU 166 HA 0.15 0.07 0.26 -0.75 4.35 4.07 2d1sA1 LEU 166 HB2 0.04 0.01 0.06 -0.04 1.64 1.71 2d1sA1 LEU 166 HB3 0.02 0.00 0.16 -0.04 1.64 1.78 2d1sA1 LEU 166 HG 0.01 0.02 -0.26 -0.04 1.64 1.37 2d1sA1 LEU 166 HD13 0.01 0.01 -0.06 -0.04 0.93 0.84 2d1sA1 LEU 166 HD23 -0.14 0.00 -0.02 -0.04 0.89 0.69 2d1sA1 ASP 167 H 0.06 0.14 -0.13 -0.55 8.40 7.92 2d1sA1 ASP 167 HA 0.05 0.14 0.33 -0.75 4.63 4.40 2d1sA1 ASP 167 HB2 0.05 -0.01 0.04 -0.04 2.71 2.75 2d1sA1 ASP 167 HB3 0.04 0.06 -0.02 -0.04 2.70 2.74 2d1sA1 THR 168 H 0.08 0.01 -0.36 -0.55 8.28 7.46 2d1sA1 THR 168 HA 0.04 0.08 0.47 -0.75 4.39 4.24 2d1sA1 THR 168 HB 0.09 0.04 0.10 -0.04 4.32 4.52 2d1sA1 THR 168 HG23 0.05 0.03 -0.08 -0.04 1.22 1.18 2d1sA1 PHE 169 H 0.22 0.54 -0.17 -0.55 8.34 8.38 2d1sA1 PHE 169 HA 0.03 0.04 0.29 -0.75 4.62 4.22 2d1sA1 PHE 169 HB2 0.01 -0.06 -0.06 -0.04 3.15 3.00 2d1sA1 PHE 169 HB3 0.06 0.09 0.03 -0.04 3.06 3.19 2d1sA1 PHE 169 HD2 0.03 -0.01 -0.19 -0.04 7.28 7.07 2d1sA1 PHE 169 HE2 0.00 0.02 -0.18 -0.04 7.38 7.18 2d1sA1 PHE 169 HZ -0.35 0.05 -0.15 -0.04 7.32 6.83 2d1sA1 ILE 170 H 0.16 0.47 -0.21 -0.55 8.25 8.12 2d1sA1 ILE 170 HA -0.05 0.05 0.35 -0.75 4.18 3.78 2d1sA1 ILE 170 HB 0.05 0.01 0.12 -0.04 1.89 2.03 2d1sA1 ILE 170 HG12 0.06 0.04 0.03 -0.04 1.49 1.58 2d1sA1 ILE 170 HG13 0.18 0.00 0.02 -0.04 1.21 1.38 2d1sA1 ILE 170 HG23 -0.01 -0.00 -0.18 -0.04 0.93 0.70 2d1sA1 ILE 170 HD13 -0.00 -0.03 -0.05 -0.04 0.88 0.76 2d1sA1 LYS 171 H 0.01 0.51 -0.12 -0.55 8.42 8.26 2d1sA1 LYS 171 HA -0.02 0.03 0.36 -0.75 4.32 3.94 2d1sA1 LYS 171 HB2 0.01 -0.03 0.11 -0.04 1.87 1.92 2d1sA1 LYS 171 HB3 0.01 0.02 0.17 -0.04 1.79 1.95 2d1sA1 LYS 171 HG2 -0.00 0.03 -0.20 -0.04 1.46 1.24 2d1sA1 LYS 171 HG3 0.00 0.00 0.03 -0.04 1.46 1.45 2d1sA1 LYS 171 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 2d1sA1 LYS 171 HD3 0.01 -0.05 -0.02 -0.04 1.68 1.58 2d1sA1 ARG 172 H -0.07 0.58 -0.19 -0.55 8.46 8.22 2d1sA1 ARG 172 HA -0.06 0.02 0.43 -0.75 4.34 3.98 2d1sA1 ARG 172 HB2 -0.11 0.07 0.05 -0.04 1.90 1.87 2d1sA1 ARG 172 HB3 -0.07 -0.04 0.08 -0.04 1.80 1.73 2d1sA1 ARG 172 HG2 -0.01 0.03 0.03 -0.04 1.67 1.67 2d1sA1 ARG 172 HG3 -0.00 0.00 -0.04 -0.04 1.67 1.59 2d1sA1 ARG 172 HD2 -0.02 0.04 -0.03 -0.04 3.22 3.17 2d1sA1 ARG 172 HD3 -0.01 -0.09 -0.02 -0.04 3.22 3.07 2d1sA1 ASN 173 H -0.19 0.32 -0.60 -0.55 8.53 7.51 2d1sA1 ASN 173 HA -0.14 0.15 0.84 -0.75 4.76 4.85 2d1sA1 ASN 173 HB2 -0.48 0.07 0.05 -0.04 2.88 2.47 2d1sA1 ASN 173 HB3 -0.21 0.02 0.20 -0.04 2.79 2.76 2d1sA1 ASN 173 HD21 -0.48 -0.12 -0.13 -0.04 7.03 6.26 2d1sA1 ASN 173 HD22 -1.07 0.43 -0.02 -0.04 7.74 7.03 2d1sA1 THR 174 H -0.11 0.37 -0.10 -0.55 8.28 7.89 2d1sA1 THR 174 HA -0.20 0.14 0.68 -0.75 4.39 4.26 2d1sA1 THR 174 HB -0.24 -0.02 -0.02 -0.04 4.32 4.00 2d1sA1 THR 174 HG23 -0.29 -0.01 -0.24 -0.04 1.22 0.63 2d1sA1 PRO 175 HA 0.01 0.12 0.47 -0.51 4.44 4.54 2d1sA1 PRO 175 HB2 0.08 0.11 -0.04 -0.04 2.28 2.38 2d1sA1 PRO 175 HB3 0.04 0.01 0.06 -0.04 2.02 2.09 2d1sA1 PRO 175 HG2 0.27 -0.05 -0.01 -0.04 2.03 2.19 2d1sA1 PRO 175 HG3 0.13 0.03 0.02 -0.04 2.03 2.17 2d1sA1 PRO 175 HD2 -0.23 0.05 0.15 -0.04 3.68 3.60 2d1sA1 PRO 175 HD3 -0.09 0.18 0.10 -0.04 3.65 3.79 2d1sA1 PRO 176 HA 0.05 0.01 0.54 -0.51 4.44 4.52 2d1sA1 PRO 176 HB2 0.03 0.00 0.04 -0.04 2.28 2.31 2d1sA1 PRO 176 HB3 0.03 -0.01 0.09 -0.04 2.02 2.08 2d1sA1 PRO 176 HG2 0.02 0.00 0.09 -0.04 2.03 2.10 2d1sA1 PRO 176 HG3 0.02 0.07 0.11 -0.04 2.03 2.18 2d1sA1 PRO 176 HD2 0.02 0.06 0.21 -0.04 3.68 3.93 2d1sA1 PRO 176 HD3 0.01 0.25 0.22 -0.04 3.65 4.09 2d1sA1 GLY 177 H 0.06 0.11 0.16 -0.55 8.43 8.22 2d1sA1 GLY 177 HA2 0.04 -0.02 0.28 -0.51 4.01 3.81 2d1sA1 GLY 177 HA3 0.04 0.05 0.38 -0.51 4.01 3.97 2d1sA1 PHE 178 H 0.20 0.31 -0.24 -0.55 8.34 8.06 2d1sA1 PHE 178 HA 0.02 0.01 0.35 -0.75 4.62 4.25 2d1sA1 PHE 178 HB2 0.01 0.18 0.03 -0.04 3.15 3.34 2d1sA1 PHE 178 HB3 0.01 -0.05 -0.01 -0.04 3.06 2.97 2d1sA1 PHE 178 HD2 0.02 -0.02 -0.18 -0.04 7.28 7.06 2d1sA1 PHE 178 HE2 0.04 -0.01 -0.11 -0.04 7.38 7.26 2d1sA1 PHE 178 HZ 0.23 -0.02 -0.05 -0.04 7.32 7.44 2d1sA1 GLN 179 H -0.69 0.17 0.15 -0.55 8.47 7.54 2d1sA1 GLN 179 HA -0.19 0.13 0.79 -0.75 4.36 4.34 2d1sA1 GLN 179 HB2 -0.26 -0.00 0.17 -0.04 2.15 2.01 2d1sA1 GLN 179 HB3 -0.15 -0.10 0.03 -0.04 2.02 1.76 2d1sA1 GLN 179 HG2 -0.11 0.23 0.02 -0.04 2.40 2.49 2d1sA1 GLN 179 HG3 -0.09 -0.02 0.02 -0.04 2.39 2.26 2d1sA1 GLN 179 HE21 -0.02 -0.08 -0.07 -0.04 6.97 6.76 2d1sA1 GLN 179 HE22 -0.03 0.40 -0.18 -0.04 7.69 7.84 2d1sA1 ALA 180 H -0.09 0.23 0.13 -0.55 8.40 8.12 2d1sA1 ALA 180 HA 0.04 0.11 0.46 -0.75 4.34 4.20 2d1sA1 ALA 180 HB3 0.06 0.04 0.10 -0.04 1.41 1.57 2d1sA1 SER 181 H -0.06 0.05 -0.16 -0.55 8.46 7.75 2d1sA1 SER 181 HA 0.01 0.10 0.28 -0.75 4.49 4.12 2d1sA1 SER 181 HB2 -0.02 0.05 0.04 -0.04 3.95 3.98 2d1sA1 SER 181 HB3 -0.02 -0.03 0.07 -0.04 3.93 3.91 2d1sA1 SER 182 H -0.13 0.17 -0.61 -0.55 8.46 7.34 2d1sA1 SER 182 HA -0.04 0.07 0.53 -0.75 4.49 4.29 2d1sA1 SER 182 HB2 -0.06 -0.04 0.07 -0.04 3.95 3.87 2d1sA1 SER 182 HB3 -0.14 -0.12 0.05 -0.04 3.93 3.68 2d1sA1 PHE 183 H 0.13 0.41 -0.17 -0.55 8.34 8.16 2d1sA1 PHE 183 HA 0.10 -0.03 0.39 -0.75 4.62 4.32 2d1sA1 PHE 183 HB2 0.31 -0.05 0.11 -0.04 3.15 3.48 2d1sA1 PHE 183 HB3 0.08 0.15 0.18 -0.04 3.06 3.43 2d1sA1 PHE 183 HD2 0.07 -0.05 -0.11 -0.04 7.28 7.16 2d1sA1 PHE 183 HE2 -0.01 -0.06 -0.20 -0.04 7.38 7.07 2d1sA1 PHE 183 HZ 0.16 -0.02 -0.21 -0.04 7.32 7.21 2d1sA1 LYS 184 H -0.55 0.12 0.18 -0.55 8.42 7.62 2d1sA1 LYS 184 HA -0.29 0.14 0.95 -0.75 4.32 4.37 2d1sA1 LYS 184 HB2 -0.26 -0.04 0.10 -0.04 1.87 1.63 2d1sA1 LYS 184 HB3 -0.19 0.03 0.06 -0.04 1.79 1.65 2d1sA1 LYS 184 HG2 -0.12 0.10 0.02 -0.04 1.46 1.41 2d1sA1 LYS 184 HG3 -0.10 -0.06 0.03 -0.04 1.46 1.29 2d1sA1 LYS 184 HD2 -0.10 -0.07 0.01 -0.04 1.69 1.50 2d1sA1 LYS 184 HD3 -0.11 0.13 -0.15 -0.04 1.68 1.51 2d1sA1 LYS 184 HE2 -0.05 -0.07 0.01 -0.04 2.99 2.83 2d1sA1 LYS 184 HE3 -0.05 -0.07 -0.01 -0.04 2.99 2.82 2d1sA1 THR 185 H -0.27 0.08 0.10 -0.55 8.28 7.64 2d1sA1 THR 185 HA -0.20 0.26 0.67 -0.75 4.39 4.36 2d1sA1 THR 185 HB -0.00 -0.01 -0.01 -0.04 4.32 4.26 2d1sA1 THR 185 HG23 -0.37 0.02 -0.12 -0.04 1.22 0.70 2d1sA1 VAL 186 H 0.02 0.71 0.30 -0.55 8.24 8.72 2d1sA1 VAL 186 HA -0.06 0.07 0.68 -0.75 4.13 4.06 2d1sA1 VAL 186 HB 0.05 -0.06 0.01 -0.04 2.12 2.07 2d1sA1 VAL 186 HG13 -0.00 0.02 -0.11 -0.04 0.97 0.84 2d1sA1 VAL 186 HG23 -0.01 0.04 0.05 -0.04 0.95 0.99 2d1sA1 GLU 187 H -0.04 0.16 0.17 -0.55 8.60 8.34 2d1sA1 GLU 187 HA -0.05 -0.02 0.72 -0.75 4.29 4.18 2d1sA1 GLU 187 HB2 -0.04 0.05 0.14 -0.04 2.09 2.20 2d1sA1 GLU 187 HB3 -0.04 0.02 0.05 -0.04 1.99 1.97 2d1sA1 GLU 187 HG2 -0.03 0.08 -0.03 -0.04 2.34 2.31 2d1sA1 GLU 187 HG3 -0.03 0.03 0.04 -0.04 2.34 2.34 2d1sA1 VAL 188 H -0.10 0.11 0.23 -0.55 8.24 7.93 2d1sA1 VAL 188 HA -0.06 0.24 0.82 -0.75 4.13 4.37 2d1sA1 VAL 188 HB -0.13 -0.03 0.06 -0.04 2.12 1.98 2d1sA1 VAL 188 HG13 -0.11 0.08 -0.25 -0.04 0.97 0.65 2d1sA1 VAL 188 HG23 -0.55 -0.03 -0.14 -0.04 0.95 0.18 2d1sA1 ASP 189 H -0.05 0.23 0.12 -0.55 8.40 8.16 2d1sA1 ASP 189 HA -0.03 0.11 0.71 -0.75 4.63 4.67 2d1sA1 ASP 189 HB2 -0.02 0.11 0.14 -0.04 2.71 2.89 2d1sA1 ASP 189 HB3 -0.02 0.01 0.23 -0.04 2.70 2.87 2d1sA1 ARG 190 H -0.03 0.26 0.19 -0.55 8.46 8.33 2d1sA1 ARG 190 HA -0.01 0.02 0.06 -0.75 4.34 3.66 2d1sA1 ARG 190 HB2 -0.01 0.08 0.11 -0.04 1.90 2.04 2d1sA1 ARG 190 HB3 -0.00 0.06 0.04 -0.04 1.80 1.86 2d1sA1 ARG 190 HG2 0.04 -0.06 -0.24 -0.04 1.67 1.37 2d1sA1 ARG 190 HG3 0.07 -0.13 -0.04 -0.04 1.67 1.53 2d1sA1 ARG 190 HD2 0.05 0.14 -0.11 -0.04 3.22 3.27 2d1sA1 ARG 190 HD3 0.02 -0.06 -0.16 -0.04 3.22 2.97 2d1sA1 LYS 191 H -0.01 0.10 -0.11 -0.55 8.42 7.84 2d1sA1 LYS 191 HA -0.01 0.06 0.47 -0.75 4.32 4.09 2d1sA1 LYS 191 HB2 -0.02 -0.03 0.05 -0.04 1.87 1.82 2d1sA1 LYS 191 HB3 -0.03 0.10 0.05 -0.04 1.79 1.86 2d1sA1 LYS 191 HG2 -0.04 0.06 0.02 -0.04 1.46 1.47 2d1sA1 LYS 191 HG3 -0.02 -0.10 0.01 -0.04 1.46 1.30 2d1sA1 LYS 191 HD2 -0.03 -0.02 0.01 -0.04 1.69 1.60 2d1sA1 LYS 191 HD3 -0.04 0.06 0.00 -0.04 1.68 1.66 2d1sA1 LYS 191 HE2 -0.04 0.00 -0.00 -0.04 2.99 2.90 2d1sA1 LYS 191 HE3 -0.03 -0.03 -0.00 -0.04 2.99 2.88 2d1sA1 GLU 192 H -0.00 0.14 -0.29 -0.55 8.60 7.91 2d1sA1 GLU 192 HA -0.00 0.26 0.85 -0.75 4.29 4.64 2d1sA1 GLU 192 HB2 -0.00 -0.03 0.06 -0.04 2.09 2.07 2d1sA1 GLU 192 HB3 0.00 0.03 0.03 -0.04 1.99 2.01 2d1sA1 GLU 192 HG2 -0.01 -0.12 -0.10 -0.04 2.34 2.07 2d1sA1 GLU 192 HG3 -0.01 0.02 -0.02 -0.04 2.34 2.29 2d1sA1 GLN 193 H 0.02 0.42 0.09 -0.55 8.47 8.46 2d1sA1 GLN 193 HA 0.04 0.07 0.34 -0.75 4.36 4.05 2d1sA1 GLN 193 HB2 -0.01 -0.11 0.12 -0.04 2.15 2.11 2d1sA1 GLN 193 HB3 0.01 -0.11 0.07 -0.04 2.02 1.95 2d1sA1 GLN 193 HG2 -0.03 -0.06 -0.02 -0.04 2.40 2.24 2d1sA1 GLN 193 HG3 0.17 0.15 -0.35 -0.04 2.39 2.33 2d1sA1 GLN 193 HE21 0.05 -0.03 0.14 -0.04 6.97 7.09 2d1sA1 GLN 193 HE22 0.09 0.52 0.06 -0.04 7.69 8.32 2d1sA1 VAL 194 H 0.05 0.17 0.23 -0.55 8.24 8.14 2d1sA1 VAL 194 HA 0.05 0.05 0.41 -0.75 4.13 3.88 2d1sA1 VAL 194 HB 0.05 0.03 0.13 -0.04 2.12 2.28 2d1sA1 VAL 194 HG13 0.04 0.00 -0.22 -0.04 0.97 0.74 2d1sA1 VAL 194 HG23 0.03 0.01 0.02 -0.04 0.95 0.97 2d1sA1 ALA 195 H 0.02 0.74 0.53 -0.55 8.40 9.14 2d1sA1 ALA 195 HA 0.02 0.17 0.76 -0.75 4.34 4.54 2d1sA1 ALA 195 HB3 -0.28 -0.03 -0.09 -0.04 1.41 0.97 2d1sA1 LEU 196 H 0.02 0.38 0.35 -0.55 8.37 8.57 2d1sA1 LEU 196 HA 0.02 0.32 1.03 -0.75 4.35 4.96 2d1sA1 LEU 196 HB2 0.12 -0.10 0.05 -0.04 1.64 1.66 2d1sA1 LEU 196 HB3 0.07 0.04 -0.01 -0.04 1.64 1.70 2d1sA1 LEU 196 HG 0.02 -0.04 -0.46 -0.04 1.64 1.11 2d1sA1 LEU 196 HD13 0.09 -0.02 -0.11 -0.04 0.93 0.85 2d1sA1 LEU 196 HD23 -0.01 0.03 0.03 -0.04 0.89 0.90 2d1sA1 ILE 197 H 0.04 0.69 0.29 -0.55 8.25 8.72 2d1sA1 ILE 197 HA 0.06 0.30 0.92 -0.75 4.18 4.70 2d1sA1 ILE 197 HB 0.04 -0.02 0.10 -0.04 1.89 1.96 2d1sA1 ILE 197 HG12 0.03 -0.09 -0.38 -0.04 1.49 1.02 2d1sA1 ILE 197 HG13 0.03 0.10 -0.15 -0.04 1.21 1.15 2d1sA1 ILE 197 HG23 0.06 -0.01 -0.18 -0.04 0.93 0.76 2d1sA1 ILE 197 HD13 0.04 0.01 -0.13 -0.04 0.88 0.76 2d1sA1 MET 198 H 0.08 0.57 0.31 -0.55 8.47 8.88 2d1sA1 MET 198 HA 0.09 0.28 0.90 -0.75 4.52 5.04 2d1sA1 MET 198 HB2 0.07 -0.05 0.05 -0.04 2.15 2.17 2d1sA1 MET 198 HB3 0.04 -0.10 0.08 -0.04 2.03 2.01 2d1sA1 MET 198 HG2 0.10 0.02 -0.20 -0.04 2.63 2.52 2d1sA1 MET 198 HG3 0.18 0.00 -0.03 -0.04 2.56 2.67 2d1sA1 MET 198 HE3 -0.01 -0.01 -0.13 -0.04 2.10 1.92 2d1sA1 ASN 199 H 0.14 0.27 0.25 -0.55 8.53 8.64 2d1sA1 ASN 199 HA 0.11 0.29 1.10 -0.75 4.76 5.51 2d1sA1 ASN 199 HB2 0.31 -0.07 0.18 -0.04 2.88 3.26 2d1sA1 ASN 199 HB3 0.12 0.03 0.08 -0.04 2.79 2.98 2d1sA1 ASN 199 HD21 0.29 0.02 -0.07 -0.04 7.03 7.22 2d1sA1 ASN 199 HD22 0.58 -0.11 0.03 -0.04 7.74 8.19 2d1sA1 SER 200 H 0.07 0.17 0.16 -0.55 8.46 8.31 2d1sA1 SER 200 HA -0.05 -0.01 0.67 -0.75 4.49 4.34 2d1sA1 SER 200 HB2 0.06 0.00 0.05 -0.04 3.95 4.02 2d1sA1 SER 200 HB3 0.08 0.08 0.16 -0.04 3.93 4.21 2d1sA1 SER 201 H 0.26 0.13 0.23 -0.55 8.46 8.53 2d1sA1 SER 201 HA 0.10 0.21 0.91 -0.75 4.49 4.95 2d1sA1 SER 201 HB2 0.10 -0.23 0.15 -0.04 3.95 3.92 2d1sA1 SER 201 HB3 0.25 0.08 0.09 -0.04 3.93 4.31 2d1sA1 GLY 202 H 0.03 0.12 0.19 -0.55 8.43 8.23 2d1sA1 GLY 202 HA2 0.02 0.04 0.30 -0.51 4.01 3.87 2d1sA1 GLY 202 HA3 0.04 0.06 0.33 -0.51 4.01 3.93 2d1sA1 SER 203 H 0.02 -0.00 -0.44 -0.55 8.46 7.49 2d1sA1 SER 203 HA 0.02 0.05 0.51 -0.75 4.49 4.32 2d1sA1 SER 203 HB2 -0.01 0.13 -0.08 -0.04 3.95 3.94 2d1sA1 SER 203 HB3 -0.01 0.00 -0.04 -0.04 3.93 3.84 2d1sA1 THR 204 H -0.00 0.10 0.17 -0.55 8.28 8.00 2d1sA1 THR 204 HA -0.01 0.09 0.60 -0.75 4.39 4.32 2d1sA1 THR 204 HB -0.01 0.02 0.08 -0.04 4.32 4.37 2d1sA1 THR 204 HG23 0.01 -0.00 0.06 -0.04 1.22 1.24 2d1sA1 GLY 205 H -0.03 -0.04 -0.10 -0.55 8.43 7.72 2d1sA1 GLY 205 HA2 -0.05 0.20 0.77 -0.51 4.01 4.42 2d1sA1 GLY 205 HA3 -0.05 0.03 0.30 -0.51 4.01 3.77 2d1sA1 LEU 206 H -0.13 0.10 0.07 -0.55 8.37 7.86 2d1sA1 LEU 206 HA -0.11 0.06 0.44 -0.75 4.35 3.98 2d1sA1 LEU 206 HB2 -0.47 -0.01 0.05 -0.04 1.64 1.17 2d1sA1 LEU 206 HB3 -0.51 0.12 0.05 -0.04 1.64 1.25 2d1sA1 LEU 206 HG -0.20 -0.07 0.00 -0.04 1.64 1.33 2d1sA1 LEU 206 HD13 -0.52 0.01 0.00 -0.04 0.93 0.38 2d1sA1 LEU 206 HD23 -0.13 0.01 -0.07 -0.04 0.89 0.66 2d1sA1 PRO 207 HA 0.01 -0.04 0.40 -0.51 4.44 4.30 2d1sA1 PRO 207 HB2 0.10 0.11 -0.00 -0.04 2.28 2.45 2d1sA1 PRO 207 HB3 -0.01 -0.01 0.14 -0.04 2.02 2.09 2d1sA1 PRO 207 HG2 0.18 0.07 0.09 -0.04 2.03 2.32 2d1sA1 PRO 207 HG3 0.01 -0.02 0.13 -0.04 2.03 2.11 2d1sA1 PRO 207 HD2 0.01 0.10 0.21 -0.04 3.68 3.96 2d1sA1 PRO 207 HD3 -0.05 0.06 0.22 -0.04 3.65 3.83 2d1sA1 LYS 208 H 0.01 0.01 0.22 -0.55 8.42 8.10 2d1sA1 LYS 208 HA 0.03 0.24 0.82 -0.75 4.32 4.66 2d1sA1 LYS 208 HB2 -0.19 -0.10 0.05 -0.04 1.87 1.60 2d1sA1 LYS 208 HB3 -0.22 0.02 0.03 -0.04 1.79 1.58 2d1sA1 LYS 208 HG2 -0.16 0.09 -0.00 -0.04 1.46 1.35 2d1sA1 LYS 208 HG3 -0.17 0.03 -0.04 -0.04 1.46 1.25 2d1sA1 LYS 208 HD2 -1.33 -0.01 -0.01 -0.04 1.69 0.29 2d1sA1 LYS 208 HD3 -0.40 0.00 -0.00 -0.04 1.68 1.24 2d1sA1 LYS 208 HE2 -0.45 -0.06 -0.00 -0.04 2.99 2.43 2d1sA1 LYS 208 HE3 -0.73 0.02 -0.02 -0.04 2.99 2.21 2d1sA1 GLY 209 H 0.09 0.21 0.12 -0.55 8.43 8.31 2d1sA1 GLY 209 HA2 0.11 0.26 0.75 -0.51 4.01 4.63 2d1sA1 GLY 209 HA3 0.09 0.07 0.30 -0.51 4.01 3.97 2d1sA1 VAL 210 H 0.13 0.81 0.33 -0.55 8.24 8.96 2d1sA1 VAL 210 HA 0.09 0.08 0.67 -0.75 4.13 4.22 2d1sA1 VAL 210 HB 0.07 -0.06 0.13 -0.04 2.12 2.22 2d1sA1 VAL 210 HG13 -0.03 0.01 -0.32 -0.04 0.97 0.59 2d1sA1 VAL 210 HG23 0.19 -0.01 -0.11 -0.04 0.95 0.98 2d1sA1 GLN 211 H -0.01 0.51 0.26 -0.55 8.47 8.68 2d1sA1 GLN 211 HA 0.03 0.26 0.89 -0.75 4.36 4.78 2d1sA1 GLN 211 HB2 -0.01 -0.04 0.23 -0.04 2.15 2.29 2d1sA1 GLN 211 HB3 0.01 -0.00 0.02 -0.04 2.02 2.01 2d1sA1 GLN 211 HG2 0.03 0.02 -0.06 -0.04 2.40 2.34 2d1sA1 GLN 211 HG3 0.04 0.00 -0.07 -0.04 2.39 2.32 2d1sA1 GLN 211 HE21 0.02 -0.00 -0.04 -0.04 6.97 6.91 2d1sA1 GLN 211 HE22 0.03 0.03 -0.04 -0.04 7.69 7.67 2d1sA1 LEU 212 H 0.03 0.76 0.46 -0.55 8.37 9.07 2d1sA1 LEU 212 HA -0.04 0.11 0.92 -0.75 4.35 4.59 2d1sA1 LEU 212 HB2 0.06 -0.05 0.15 -0.04 1.64 1.76 2d1sA1 LEU 212 HB3 -0.05 0.03 0.05 -0.04 1.64 1.64 2d1sA1 LEU 212 HG 0.04 0.03 -0.19 -0.04 1.64 1.47 2d1sA1 LEU 212 HD13 0.10 0.00 0.00 -0.04 0.93 1.00 2d1sA1 LEU 212 HD23 -0.06 0.06 -0.09 -0.04 0.89 0.75 2d1sA1 THR 213 H -0.05 0.17 0.16 -0.55 8.28 8.02 2d1sA1 THR 213 HA 0.03 0.27 0.80 -0.75 4.39 4.74 2d1sA1 THR 213 HB 0.04 0.12 -0.03 -0.04 4.32 4.41 2d1sA1 THR 213 HG23 -0.01 0.08 -0.22 -0.04 1.22 1.03 2d1sA1 HIS 214 H 0.22 0.50 0.23 -0.55 8.41 8.82 2d1sA1 HIS 214 HA -0.03 0.02 0.59 -0.75 4.63 4.46 2d1sA1 HIS 214 HB2 -0.00 0.13 0.22 -0.04 3.26 3.57 2d1sA1 HIS 214 HB3 0.00 -0.12 0.13 -0.04 3.20 3.17 2d1sA1 HIS 214 HD2 0.02 0.27 -0.14 -0.04 6.97 7.08 2d1sA1 HIS 214 HE1 0.11 0.27 0.16 -0.04 7.75 8.24 2d1sA1 GLU 215 H 0.04 0.50 -0.05 -0.55 8.60 8.54 2d1sA1 GLU 215 HA -0.03 0.05 0.35 -0.75 4.29 3.91 2d1sA1 GLU 215 HB2 -0.01 -0.09 -0.23 -0.04 2.09 1.71 2d1sA1 GLU 215 HB3 -0.04 0.08 0.03 -0.04 1.99 2.02 2d1sA1 GLU 215 HG2 -0.05 0.04 -0.03 -0.04 2.34 2.26 2d1sA1 GLU 215 HG3 -0.06 0.07 -0.07 -0.04 2.34 2.24 2d1sA1 ASN 216 H -0.07 0.01 -0.25 -0.55 8.53 7.67 2d1sA1 ASN 216 HA -0.12 0.30 0.49 -0.75 4.76 4.68 2d1sA1 ASN 216 HB2 -0.15 0.10 0.10 -0.04 2.88 2.90 2d1sA1 ASN 216 HB3 -0.21 0.01 -0.04 -0.04 2.79 2.50 2d1sA1 ASN 216 HD21 -0.07 0.38 -0.20 -0.04 7.03 7.10 2d1sA1 ASN 216 HD22 -0.08 0.39 0.06 -0.04 7.74 8.08 2d1sA1 ILE 217 H -0.19 0.35 -0.25 -0.55 8.25 7.61 2d1sA1 ILE 217 HA -0.41 0.03 0.37 -0.75 4.18 3.42 2d1sA1 ILE 217 HB -0.28 0.02 0.14 -0.04 1.89 1.73 2d1sA1 ILE 217 HG12 0.01 -0.03 -0.08 -0.04 1.49 1.35 2d1sA1 ILE 217 HG13 -0.14 0.22 0.00 -0.04 1.21 1.26 2d1sA1 ILE 217 HG23 -0.54 -0.01 -0.11 -0.04 0.93 0.23 2d1sA1 ILE 217 HD13 -0.02 -0.03 -0.12 -0.04 0.88 0.68 2d1sA1 VAL 218 H -0.22 0.61 -0.02 -0.55 8.24 8.07 2d1sA1 VAL 218 HA -0.40 0.02 0.39 -0.75 4.13 3.38 2d1sA1 VAL 218 HB 0.03 0.00 0.04 -0.04 2.12 2.15 2d1sA1 VAL 218 HG13 0.05 0.05 -0.11 -0.04 0.97 0.92 2d1sA1 VAL 218 HG23 -0.03 0.05 -0.03 -0.04 0.95 0.90 2d1sA1 THR 219 H -0.19 0.43 -0.42 -0.55 8.28 7.55 2d1sA1 THR 219 HA -0.17 0.02 0.55 -0.75 4.39 4.05 2d1sA1 THR 219 HB -0.17 0.18 0.05 -0.04 4.32 4.35 2d1sA1 THR 219 HG23 -0.18 -0.03 -0.12 -0.04 1.22 0.85 2d1sA1 ARG 220 H -0.28 0.42 -0.09 -0.55 8.46 7.95 2d1sA1 ARG 220 HA -0.14 0.02 0.43 -0.75 4.34 3.90 2d1sA1 ARG 220 HB2 -0.25 -0.03 0.07 -0.04 1.90 1.65 2d1sA1 ARG 220 HB3 -0.28 0.16 0.16 -0.04 1.80 1.80 2d1sA1 ARG 220 HG2 0.12 -0.08 -0.05 -0.04 1.67 1.61 2d1sA1 ARG 220 HG3 0.16 0.02 -0.33 -0.04 1.67 1.48 2d1sA1 ARG 220 HD2 0.09 -0.00 0.06 -0.04 3.22 3.33 2d1sA1 ARG 220 HD3 0.02 -0.09 -0.05 -0.04 3.22 3.05 2d1sA1 PHE 221 H -0.18 0.39 -0.33 -0.55 8.34 7.66 2d1sA1 PHE 221 HA -0.07 -0.01 0.33 -0.75 4.62 4.13 2d1sA1 PHE 221 HB2 -0.05 0.14 0.10 -0.04 3.15 3.30 2d1sA1 PHE 221 HB3 -0.11 -0.00 -0.01 -0.04 3.06 2.90 2d1sA1 PHE 221 HD2 -0.00 -0.01 -0.13 -0.04 7.28 7.10 2d1sA1 PHE 221 HE2 0.06 -0.04 -0.12 -0.04 7.38 7.25 2d1sA1 PHE 221 HZ 0.06 -0.05 -0.10 -0.04 7.32 7.19 2d1sA1 SER 222 H -0.01 0.36 -0.32 -0.55 8.46 7.95 2d1sA1 SER 222 HA 0.10 0.06 0.45 -0.75 4.49 4.34 2d1sA1 SER 222 HB2 0.03 -0.03 0.02 -0.04 3.95 3.92 2d1sA1 SER 222 HB3 -0.12 0.15 0.16 -0.04 3.93 4.08 2d1sA1 HIS 223 H -0.15 0.41 -0.08 -0.55 8.41 8.04 2d1sA1 HIS 223 HA 0.10 -0.06 0.35 -0.75 4.63 4.26 2d1sA1 HIS 223 HB2 0.02 0.09 0.12 -0.04 3.26 3.46 2d1sA1 HIS 223 HB3 0.04 0.01 -0.05 -0.04 3.20 3.15 2d1sA1 HIS 223 HD2 0.00 -0.10 -0.04 -0.04 6.97 6.78 2d1sA1 HIS 223 HE1 -0.04 -0.08 -0.09 -0.04 7.75 7.50 2d1sA1 ALA 224 H 0.13 0.55 -0.23 -0.55 8.40 8.31 2d1sA1 ALA 224 HA 0.11 -0.00 0.20 -0.75 4.34 3.89 2d1sA1 ALA 224 HB3 0.04 0.01 0.04 -0.04 1.41 1.46 2d1sA1 ARG 225 H 0.06 0.32 -0.39 -0.55 8.46 7.90 2d1sA1 ARG 225 HA 0.01 0.50 0.76 -0.75 4.34 4.86 2d1sA1 ARG 225 HB2 -0.14 -0.13 0.13 -0.04 1.90 1.72 2d1sA1 ARG 225 HB3 -0.18 -0.01 -0.05 -0.04 1.80 1.52 2d1sA1 ARG 225 HG2 -0.04 0.23 0.03 -0.04 1.67 1.85 2d1sA1 ARG 225 HG3 -0.20 -0.10 -0.12 -0.04 1.67 1.21 2d1sA1 ARG 225 HD2 -0.36 -0.01 -0.04 -0.04 3.22 2.77 2d1sA1 ARG 225 HD3 -0.32 0.03 -0.04 -0.04 3.22 2.85 2d1sA1 ASP 226 H 0.17 0.43 -0.44 -0.55 8.40 8.01 2d1sA1 ASP 226 HA 0.31 0.05 0.40 -0.75 4.63 4.63 2d1sA1 ASP 226 HB2 0.27 0.25 0.15 -0.04 2.71 3.33 2d1sA1 ASP 226 HB3 0.25 -0.10 0.06 -0.04 2.70 2.88 2d1sA1 PRO 227 HA 0.02 0.14 0.33 -0.51 4.44 4.42 2d1sA1 PRO 227 HB2 -0.11 0.04 -0.01 -0.04 2.28 2.16 2d1sA1 PRO 227 HB3 -0.16 0.05 0.10 -0.04 2.02 1.97 2d1sA1 PRO 227 HG2 -0.09 -0.00 0.09 -0.04 2.03 1.98 2d1sA1 PRO 227 HG3 -0.72 0.06 0.09 -0.04 2.03 1.42 2d1sA1 PRO 227 HD2 0.15 -0.06 0.26 -0.04 3.68 3.99 2d1sA1 PRO 227 HD3 0.08 0.24 0.21 -0.04 3.65 4.14 2d1sA1 ILE 228 H 0.08 -0.05 -0.24 -0.55 8.25 7.48 2d1sA1 ILE 228 HA -0.11 0.22 0.88 -0.75 4.18 4.41 2d1sA1 ILE 228 HB -0.01 -0.05 0.07 -0.04 1.89 1.86 2d1sA1 ILE 228 HG12 0.03 -0.10 -0.07 -0.04 1.49 1.30 2d1sA1 ILE 228 HG13 0.03 0.00 -0.02 -0.04 1.21 1.18 2d1sA1 ILE 228 HG23 -0.54 0.05 -0.06 -0.04 0.93 0.34 2d1sA1 ILE 228 HD13 -0.04 0.07 -0.10 -0.04 0.88 0.77 2d1sA1 TYR 229 H 0.18 -0.07 -0.07 -0.55 8.29 7.78 2d1sA1 TYR 229 HA 0.01 0.22 0.62 -0.75 4.56 4.66 2d1sA1 TYR 229 HB2 0.03 -0.04 0.07 -0.04 3.06 3.08 2d1sA1 TYR 229 HB3 -0.07 -0.00 0.09 -0.04 2.98 2.96 2d1sA1 TYR 229 HD2 -0.01 -0.06 -0.07 -0.04 7.15 6.97 2d1sA1 TYR 229 HE2 -0.01 0.01 -0.12 -0.04 6.85 6.69 2d1sA1 GLY 230 H 0.11 0.24 -0.31 -0.55 8.43 7.92 2d1sA1 GLY 230 HA2 0.13 0.03 0.67 -0.51 4.01 4.33 2d1sA1 GLY 230 HA3 0.14 0.10 0.21 -0.51 4.01 3.95 2d1sA1 ASN 231 H 0.15 0.75 0.19 -0.55 8.53 9.07 2d1sA1 ASN 231 HA 0.13 0.10 0.72 -0.75 4.76 4.96 2d1sA1 ASN 231 HB2 0.44 0.01 -0.00 -0.04 2.88 3.29 2d1sA1 ASN 231 HB3 0.37 0.03 -0.09 -0.04 2.79 3.06 2d1sA1 ASN 231 HD21 0.29 -0.09 -0.19 -0.04 7.03 7.00 2d1sA1 ASN 231 HD22 0.45 0.03 -0.12 -0.04 7.74 8.06 2d1sA1 GLN 232 H 0.12 0.09 0.02 -0.55 8.47 8.15 2d1sA1 GLN 232 HA 0.07 0.15 0.28 -0.75 4.36 4.10 2d1sA1 GLN 232 HB2 0.07 -0.02 0.05 -0.04 2.15 2.21 2d1sA1 GLN 232 HB3 0.06 0.03 0.04 -0.04 2.02 2.10 2d1sA1 GLN 232 HG2 0.06 0.09 -0.17 -0.04 2.40 2.34 2d1sA1 GLN 232 HG3 0.04 0.01 -0.04 -0.04 2.39 2.36 2d1sA1 GLN 232 HE21 -0.07 -0.05 0.02 -0.04 6.97 6.83 2d1sA1 GLN 232 HE22 0.02 0.04 0.02 -0.04 7.69 7.73 2d1sA1 VAL 233 H -0.02 0.08 0.18 -0.55 8.24 7.94 2d1sA1 VAL 233 HA -0.16 0.11 0.49 -0.75 4.13 3.81 2d1sA1 VAL 233 HB -0.00 -0.08 0.16 -0.04 2.12 2.16 2d1sA1 VAL 233 HG13 0.07 -0.00 -0.13 -0.04 0.97 0.87 2d1sA1 VAL 233 HG23 -0.10 0.01 0.10 -0.04 0.95 0.92 2d1sA1 SER 234 H 0.01 0.49 0.10 -0.55 8.46 8.51 2d1sA1 SER 234 HA 0.07 0.04 0.52 -0.75 4.49 4.37 2d1sA1 SER 234 HB2 0.15 0.18 -0.30 -0.04 3.95 3.94 2d1sA1 SER 234 HB3 0.23 -0.08 0.11 -0.04 3.93 4.15 2d1sA1 PRO 235 HA -0.20 0.34 0.41 -0.51 4.44 4.48 2d1sA1 PRO 235 HB2 -0.04 -0.02 0.03 -0.04 2.28 2.21 2d1sA1 PRO 235 HB3 -0.40 -0.00 0.17 -0.04 2.02 1.74 2d1sA1 PRO 235 HG2 0.08 -0.00 0.07 -0.04 2.03 2.13 2d1sA1 PRO 235 HG3 0.13 0.04 0.06 -0.04 2.03 2.21 2d1sA1 PRO 235 HD2 0.04 0.08 0.12 -0.04 3.68 3.87 2d1sA1 PRO 235 HD3 0.03 0.11 0.02 -0.04 3.65 3.77 2d1sA1 GLY 236 H -0.02 0.44 0.24 -0.55 8.43 8.55 2d1sA1 GLY 236 HA2 0.02 -0.10 0.39 -0.51 4.01 3.81 2d1sA1 GLY 236 HA3 0.01 0.12 0.69 -0.51 4.01 4.32 2d1sA1 THR 237 H 0.01 0.49 -0.33 -0.55 8.28 7.90 2d1sA1 THR 237 HA -0.10 0.03 0.52 -0.75 4.39 4.09 2d1sA1 THR 237 HB -0.21 0.05 0.10 -0.04 4.32 4.22 2d1sA1 THR 237 HG23 -0.42 -0.01 -0.09 -0.04 1.22 0.67 2d1sA1 ALA 238 H -0.13 0.24 0.26 -0.55 8.40 8.22 2d1sA1 ALA 238 HA -0.16 0.18 0.97 -0.75 4.34 4.59 2d1sA1 ALA 238 HB3 -0.05 0.02 0.00 -0.04 1.41 1.34 2d1sA1 VAL 239 H -0.24 0.66 0.33 -0.55 8.24 8.43 2d1sA1 VAL 239 HA -0.27 0.12 0.95 -0.75 4.13 4.18 2d1sA1 VAL 239 HB -0.51 0.00 -0.07 -0.04 2.12 1.50 2d1sA1 VAL 239 HG13 -0.73 0.01 -0.22 -0.04 0.97 -0.01 2d1sA1 VAL 239 HG23 -0.76 -0.05 -0.13 -0.04 0.95 -0.03 2d1sA1 LEU 240 H -0.11 0.61 0.32 -0.55 8.37 8.65 2d1sA1 LEU 240 HA -0.05 0.22 0.94 -0.75 4.35 4.71 2d1sA1 LEU 240 HB2 0.01 0.03 0.04 -0.04 1.64 1.67 2d1sA1 LEU 240 HB3 -0.00 0.02 0.16 -0.04 1.64 1.77 2d1sA1 LEU 240 HG 0.01 -0.08 -0.23 -0.04 1.64 1.31 2d1sA1 LEU 240 HD13 0.02 0.05 0.01 -0.04 0.93 0.97 2d1sA1 LEU 240 HD23 0.20 -0.01 -0.08 -0.04 0.89 0.95 2d1sA1 THR 241 H 0.00 0.69 0.36 -0.55 8.28 8.79 2d1sA1 THR 241 HA 0.02 0.11 0.81 -0.75 4.39 4.58 2d1sA1 THR 241 HB 0.19 0.11 -0.18 -0.04 4.32 4.40 2d1sA1 THR 241 HG23 0.21 0.01 -0.17 -0.04 1.22 1.23 2d1sA1 VAL 242 H -0.09 0.16 0.18 -0.55 8.24 7.94 2d1sA1 VAL 242 HA 0.02 0.35 0.98 -0.75 4.13 4.73 2d1sA1 VAL 242 HB -0.30 -0.03 0.11 -0.04 2.12 1.86 2d1sA1 VAL 242 HG13 -0.12 0.01 -0.21 -0.04 0.97 0.61 2d1sA1 VAL 242 HG23 -0.27 0.01 -0.06 -0.04 0.95 0.59 2d1sA1 VAL 243 H -0.17 0.03 0.07 -0.55 8.24 7.62 2d1sA1 VAL 243 HA -0.25 0.20 0.52 -0.75 4.13 3.84 2d1sA1 VAL 243 HB -0.56 -0.03 -0.04 -0.04 2.12 1.44 2d1sA1 VAL 243 HG13 -0.97 0.02 -0.12 -0.04 0.97 -0.14 2d1sA1 VAL 243 HG23 -0.38 -0.01 -0.16 -0.04 0.95 0.37 2d1sA1 PRO 244 HA -0.18 0.02 0.49 -0.51 4.44 4.25 2d1sA1 PRO 244 HB2 0.05 -0.12 0.01 -0.04 2.28 2.18 2d1sA1 PRO 244 HB3 0.08 0.04 0.13 -0.04 2.02 2.23 2d1sA1 PRO 244 HG2 -0.15 -0.09 0.07 -0.04 2.03 1.83 2d1sA1 PRO 244 HG3 -0.02 0.20 0.10 -0.04 2.03 2.27 2d1sA1 PRO 244 HD2 -0.23 0.06 0.20 -0.04 3.68 3.67 2d1sA1 PRO 244 HD3 -0.13 0.28 0.25 -0.04 3.65 4.01 2d1sA1 PHE 245 H -0.29 0.10 0.16 -0.55 8.34 7.76 2d1sA1 PHE 245 HA -0.10 0.12 0.12 -0.75 4.62 4.01 2d1sA1 PHE 245 HB2 -1.24 -0.09 0.04 -0.04 3.15 1.82 2d1sA1 PHE 245 HB3 -1.32 0.08 -0.12 -0.04 3.06 1.65 2d1sA1 PHE 245 HD2 -0.17 -0.04 -0.07 -0.04 7.28 6.96 2d1sA1 PHE 245 HE2 0.12 0.04 -0.13 -0.04 7.38 7.38 2d1sA1 PHE 245 HZ 0.25 0.03 -0.12 -0.04 7.32 7.43 2d1sA1 HIS 246 H -0.00 -0.02 -0.23 -0.55 8.41 7.60 2d1sA1 HIS 246 HA 0.19 0.14 0.26 -0.75 4.63 4.47 2d1sA1 HIS 246 HB2 0.17 0.06 -0.39 -0.04 3.26 3.06 2d1sA1 HIS 246 HB3 0.11 0.02 -0.19 -0.04 3.20 3.10 2d1sA1 HIS 246 HD2 0.27 0.17 -0.19 -0.04 6.97 7.17 2d1sA1 HIS 246 HE1 0.15 -0.01 -0.04 -0.04 7.75 7.81 2d1sA1 HIS 247 H -0.33 0.13 -0.53 -0.55 8.41 7.13 2d1sA1 HIS 247 HA -0.23 0.20 0.54 -0.75 4.63 4.39 2d1sA1 HIS 247 HB2 -0.64 -0.04 -0.00 -0.04 3.26 2.54 2d1sA1 HIS 247 HB3 -0.17 0.09 0.04 -0.04 3.20 3.11 2d1sA1 HIS 247 HD2 0.05 0.05 -0.00 -0.04 6.97 7.02 2d1sA1 HIS 247 HE1 0.08 0.11 -0.00 -0.04 7.75 7.89 2d1sA1 GLY 248 H -0.45 0.15 0.11 -0.55 8.43 7.70 2d1sA1 GLY 248 HA2 0.12 0.13 0.29 -0.51 4.01 4.05 2d1sA1 GLY 248 HA3 0.10 0.12 0.28 -0.51 4.01 4.00 2d1sA1 PHE 249 H 0.89 -0.01 -0.32 -0.55 8.34 8.35 2d1sA1 PHE 249 HA 0.13 0.11 0.37 -0.75 4.62 4.48 2d1sA1 PHE 249 HB2 0.19 -0.04 0.01 -0.04 3.15 3.27 2d1sA1 PHE 249 HB3 0.06 -0.05 0.00 -0.04 3.06 3.03 2d1sA1 PHE 249 HD2 -0.02 -0.02 -0.04 -0.04 7.28 7.17 2d1sA1 PHE 249 HE2 0.02 0.14 -0.22 -0.04 7.38 7.27 2d1sA1 PHE 249 HZ 0.04 0.09 -0.25 -0.04 7.32 7.15 2d1sA1 GLY 250 H 0.18 0.18 -0.20 -0.55 8.43 8.03 2d1sA1 GLY 250 HA2 0.06 0.02 0.31 -0.51 4.01 3.89 2d1sA1 GLY 250 HA3 0.14 0.13 -0.12 -0.51 4.01 3.65 2d1sA1 MET 251 H 0.06 0.62 -0.18 -0.55 8.47 8.42 2d1sA1 MET 251 HA 0.17 0.02 0.33 -0.75 4.52 4.29 2d1sA1 MET 251 HB2 -0.14 0.14 -0.14 -0.04 2.15 1.97 2d1sA1 MET 251 HB3 -0.45 -0.04 -0.01 -0.04 2.03 1.49 2d1sA1 MET 251 HG2 -0.78 -0.01 -0.13 -0.04 2.63 1.66 2d1sA1 MET 251 HG3 -1.52 -0.01 -0.35 -0.04 2.56 0.64 2d1sA1 MET 251 HE3 0.01 0.02 -0.08 -0.04 2.10 2.01 2d1sA1 PHE 252 H 0.04 0.54 -0.16 -0.55 8.34 8.21 2d1sA1 PHE 252 HA 0.04 0.06 0.42 -0.75 4.62 4.38 2d1sA1 PHE 252 HB2 0.03 0.13 0.03 -0.04 3.15 3.31 2d1sA1 PHE 252 HB3 0.01 -0.00 -0.02 -0.04 3.06 3.00 2d1sA1 PHE 252 HD2 0.00 0.09 -0.00 -0.04 7.28 7.33 2d1sA1 PHE 252 HE2 -0.04 -0.04 -0.05 -0.04 7.38 7.21 2d1sA1 PHE 252 HZ -0.03 -0.03 -0.08 -0.04 7.32 7.13 2d1sA1 THR 253 H 0.09 0.33 -0.21 -0.55 8.28 7.94 2d1sA1 THR 253 HA -0.24 0.15 0.65 -0.75 4.39 4.20 2d1sA1 THR 253 HB -0.39 -0.00 -0.03 -0.04 4.32 3.86 2d1sA1 THR 253 HG23 0.19 0.01 0.01 -0.04 1.22 1.39 2d1sA1 THR 254 H -0.12 0.47 -0.27 -0.55 8.28 7.81 2d1sA1 THR 254 HA -0.14 0.03 0.19 -0.75 4.39 3.71 2d1sA1 THR 254 HB -0.56 0.12 0.11 -0.04 4.32 3.95 2d1sA1 THR 254 HG23 -0.79 -0.03 -0.13 -0.04 1.22 0.24 2d1sA1 LEU 255 H -0.18 0.63 -0.05 -0.55 8.37 8.21 2d1sA1 LEU 255 HA -0.17 0.00 0.39 -0.75 4.35 3.82 2d1sA1 LEU 255 HB2 0.21 0.04 0.03 -0.04 1.64 1.88 2d1sA1 LEU 255 HB3 0.32 -0.02 -0.04 -0.04 1.64 1.86 2d1sA1 LEU 255 HG -0.04 0.19 0.05 -0.04 1.64 1.80 2d1sA1 LEU 255 HD13 0.11 -0.02 -0.11 -0.04 0.93 0.87 2d1sA1 LEU 255 HD23 0.04 -0.02 -0.07 -0.04 0.89 0.80 2d1sA1 GLY 256 H -0.04 0.34 -0.48 -0.55 8.43 7.71 2d1sA1 GLY 256 HA2 -0.06 -0.00 0.38 -0.51 4.01 3.82 2d1sA1 GLY 256 HA3 -0.06 0.14 0.24 -0.51 4.01 3.82 2d1sA1 TYR 257 H -0.26 0.52 -0.21 -0.55 8.29 7.79 2d1sA1 TYR 257 HA -0.31 0.08 0.33 -0.75 4.56 3.90 2d1sA1 TYR 257 HB2 -0.16 0.11 0.08 -0.04 3.06 3.04 2d1sA1 TYR 257 HB3 -0.00 -0.05 -0.09 -0.04 2.98 2.80 2d1sA1 TYR 257 HD2 0.06 -0.02 -0.17 -0.04 7.15 6.98 2d1sA1 TYR 257 HE2 0.11 -0.03 -0.17 -0.04 6.85 6.72 2d1sA1 LEU 258 H -0.14 0.44 -0.28 -0.55 8.37 7.84 2d1sA1 LEU 258 HA 0.04 0.08 0.45 -0.75 4.35 4.16 2d1sA1 LEU 258 HB2 -0.11 0.15 0.11 -0.04 1.64 1.75 2d1sA1 LEU 258 HB3 0.08 -0.07 -0.01 -0.04 1.64 1.60 2d1sA1 LEU 258 HG -0.32 0.20 -0.02 -0.04 1.64 1.47 2d1sA1 LEU 258 HD13 -0.09 -0.04 -0.08 -0.04 0.93 0.67 2d1sA1 LEU 258 HD23 -0.59 -0.01 -0.07 -0.04 0.89 0.18 2d1sA1 ILE 259 H -0.27 0.44 -0.14 -0.55 8.25 7.74 2d1sA1 ILE 259 HA -0.28 -0.03 0.47 -0.75 4.18 3.58 2d1sA1 ILE 259 HB -0.43 0.21 0.14 -0.04 1.89 1.77 2d1sA1 ILE 259 HG12 -0.84 0.13 0.04 -0.04 1.49 0.78 2d1sA1 ILE 259 HG13 -1.62 -0.06 -0.03 -0.04 1.21 -0.53 2d1sA1 ILE 259 HG23 -0.80 -0.00 -0.07 -0.04 0.93 0.01 2d1sA1 ILE 259 HD13 -0.73 -0.03 -0.11 -0.04 0.88 -0.04 2d1sA1 CYS 260 H -0.36 0.30 -0.48 -0.55 8.50 7.41 2d1sA1 CYS 260 HA -0.37 0.04 0.43 -0.75 4.58 3.93 2d1sA1 CYS 260 HB2 -1.25 0.01 0.03 -0.04 2.97 1.73 2d1sA1 CYS 260 HB3 -1.71 -0.04 -0.08 -0.04 2.97 1.10 2d1sA1 GLY 261 H -0.40 0.31 -0.46 -0.55 8.43 7.34 2d1sA1 GLY 261 HA2 -1.51 -0.00 0.26 -0.51 4.01 2.25 2d1sA1 GLY 261 HA3 -1.50 -0.01 0.45 -0.51 4.01 2.44 2d1sA1 PHE 262 H -0.30 0.42 -0.13 -0.55 8.34 7.77 2d1sA1 PHE 262 HA -0.16 0.16 0.34 -0.75 4.62 4.20 2d1sA1 PHE 262 HB2 -0.19 -0.12 -0.11 -0.04 3.15 2.70 2d1sA1 PHE 262 HB3 -0.24 0.03 -0.09 -0.04 3.06 2.72 2d1sA1 PHE 262 HD2 -0.28 -0.01 -0.21 -0.04 7.28 6.73 2d1sA1 PHE 262 HE2 -0.01 0.02 -0.11 -0.04 7.38 7.24 2d1sA1 PHE 262 HZ -0.02 0.06 -0.33 -0.04 7.32 6.99 2d1sA1 ARG 263 H -0.01 0.69 0.16 -0.55 8.46 8.75 2d1sA1 ARG 263 HA -0.11 0.25 0.71 -0.75 4.34 4.44 2d1sA1 ARG 263 HB2 -0.01 0.03 0.01 -0.04 1.90 1.89 2d1sA1 ARG 263 HB3 -0.06 -0.01 0.03 -0.04 1.80 1.72 2d1sA1 ARG 263 HG2 -0.11 -0.09 -0.47 -0.04 1.67 0.96 2d1sA1 ARG 263 HG3 -0.05 -0.08 -0.30 -0.04 1.67 1.20 2d1sA1 ARG 263 HD2 0.02 0.08 -0.05 -0.04 3.22 3.22 2d1sA1 ARG 263 HD3 -0.00 0.03 -0.09 -0.04 3.22 3.12 2d1sA1 VAL 264 H -0.36 0.77 0.11 -0.55 8.24 8.21 2d1sA1 VAL 264 HA -0.19 0.11 0.57 -0.75 4.13 3.87 2d1sA1 VAL 264 HB -0.82 -0.01 0.28 -0.04 2.12 1.52 2d1sA1 VAL 264 HG13 0.02 -0.05 -0.17 -0.04 0.97 0.73 2d1sA1 VAL 264 HG23 -0.37 0.05 -0.10 -0.04 0.95 0.49 2d1sA1 VAL 265 H -0.13 0.87 0.35 -0.55 8.24 8.78 2d1sA1 VAL 265 HA -0.17 0.11 0.73 -0.75 4.13 4.04 2d1sA1 VAL 265 HB -0.13 0.04 0.10 -0.04 2.12 2.09 2d1sA1 VAL 265 HG13 -0.37 -0.03 -0.17 -0.04 0.97 0.36 2d1sA1 VAL 265 HG23 -0.22 0.06 -0.16 -0.04 0.95 0.59 2d1sA1 MET 266 H 0.02 0.70 0.37 -0.55 8.47 9.02 2d1sA1 MET 266 HA 0.06 0.18 0.61 -0.75 4.52 4.63 2d1sA1 MET 266 HB2 0.39 0.06 -0.03 -0.04 2.15 2.54 2d1sA1 MET 266 HB3 0.15 -0.04 0.18 -0.04 2.03 2.27 2d1sA1 MET 266 HG2 -0.08 -0.00 -0.39 -0.04 2.63 2.11 2d1sA1 MET 266 HG3 -0.18 0.05 -0.15 -0.04 2.56 2.24 2d1sA1 MET 266 HE3 0.04 -0.01 -0.07 -0.04 2.10 2.02 2d1sA1 LEU 267 H -0.02 0.81 0.41 -0.55 8.37 9.02 2d1sA1 LEU 267 HA -0.07 -0.06 0.96 -0.75 4.35 4.42 2d1sA1 LEU 267 HB2 -0.01 0.04 -0.04 -0.04 1.64 1.59 2d1sA1 LEU 267 HB3 0.01 0.10 0.11 -0.04 1.64 1.81 2d1sA1 LEU 267 HG -0.18 -0.05 -0.32 -0.04 1.64 1.04 2d1sA1 LEU 267 HD13 -0.06 -0.02 0.01 -0.04 0.93 0.82 2d1sA1 LEU 267 HD23 -0.03 0.03 -0.07 -0.04 0.89 0.78 2d1sA1 THR 268 H -0.20 0.05 0.18 -0.55 8.28 7.76 2d1sA1 THR 268 HA -0.32 0.30 0.91 -0.75 4.39 4.51 2d1sA1 THR 268 HB -0.20 -0.01 0.13 -0.04 4.32 4.20 2d1sA1 THR 268 HG23 -0.15 0.03 -0.19 -0.04 1.22 0.87 2d1sA1 LYS 269 H -0.43 0.08 0.06 -0.55 8.42 7.58 2d1sA1 LYS 269 HA -0.54 0.18 0.90 -0.75 4.32 4.10 2d1sA1 LYS 269 HB2 -0.18 -0.00 0.11 -0.04 1.87 1.75 2d1sA1 LYS 269 HB3 -0.16 -0.05 0.00 -0.04 1.79 1.55 2d1sA1 LYS 269 HG2 -0.16 0.06 0.01 -0.04 1.46 1.33 2d1sA1 LYS 269 HG3 -0.18 -0.07 -0.17 -0.04 1.46 0.99 2d1sA1 LYS 269 HD2 -0.07 0.03 -0.01 -0.04 1.69 1.59 2d1sA1 LYS 269 HD3 -0.07 -0.00 0.00 -0.04 1.68 1.57 2d1sA1 LYS 269 HE2 -0.06 -0.06 -0.00 -0.04 2.99 2.83 2d1sA1 LYS 269 HE3 -0.06 0.02 0.01 -0.04 2.99 2.92 2d1sA1 PHE 270 H -0.24 0.14 0.09 -0.55 8.34 7.78 2d1sA1 PHE 270 HA -0.16 0.29 0.81 -0.75 4.62 4.80 2d1sA1 PHE 270 HB2 -0.05 0.00 0.01 -0.04 3.15 3.07 2d1sA1 PHE 270 HB3 -0.16 0.03 0.07 -0.04 3.06 2.96 2d1sA1 PHE 270 HD2 -0.25 0.03 -0.16 -0.04 7.28 6.86 2d1sA1 PHE 270 HE2 -0.17 0.05 -0.07 -0.04 7.38 7.14 2d1sA1 PHE 270 HZ -0.17 0.14 0.07 -0.04 7.32 7.32 2d1sA1 ASP 271 H 0.01 0.01 -0.07 -0.55 8.40 7.80 2d1sA1 ASP 271 HA 0.09 0.15 0.59 -0.75 4.63 4.70 2d1sA1 ASP 271 HB2 0.05 0.01 0.08 -0.04 2.71 2.81 2d1sA1 ASP 271 HB3 0.02 0.08 0.12 -0.04 2.70 2.89 2d1sA1 GLU 272 H 0.10 0.19 0.17 -0.55 8.60 8.51 2d1sA1 GLU 272 HA 0.23 0.14 0.22 -0.75 4.29 4.12 2d1sA1 GLU 272 HB2 0.05 0.05 0.03 -0.04 2.09 2.17 2d1sA1 GLU 272 HB3 0.11 0.10 0.11 -0.04 1.99 2.28 2d1sA1 GLU 272 HG2 0.07 -0.04 0.12 -0.04 2.34 2.45 2d1sA1 GLU 272 HG3 0.07 -0.02 -0.05 -0.04 2.34 2.30 2d1sA1 GLU 273 H 0.07 0.06 -0.20 -0.55 8.60 7.98 2d1sA1 GLU 273 HA 0.07 0.13 0.35 -0.75 4.29 4.08 2d1sA1 GLU 273 HB2 0.07 -0.07 0.05 -0.04 2.09 2.09 2d1sA1 GLU 273 HB3 0.11 0.08 -0.04 -0.04 1.99 2.11 2d1sA1 THR 274 H 0.06 0.06 -0.27 -0.55 8.28 7.59 2d1sA1 THR 274 HA 0.05 0.10 0.33 -0.75 4.39 4.12 2d1sA1 THR 274 HB 0.03 0.06 -0.01 -0.04 4.32 4.35 2d1sA1 THR 274 HG23 0.01 0.00 -0.09 -0.04 1.22 1.11 2d1sA1 PHE 275 H 0.21 0.47 -0.24 -0.55 8.34 8.23 2d1sA1 PHE 275 HA 0.02 0.01 0.35 -0.75 4.62 4.24 2d1sA1 PHE 275 HB2 0.06 0.05 -0.08 -0.04 3.15 3.14 2d1sA1 PHE 275 HB3 -0.01 0.07 0.08 -0.04 3.06 3.15 2d1sA1 PHE 275 HD2 0.02 -0.02 -0.04 -0.04 7.28 7.19 2d1sA1 PHE 275 HE2 -0.07 0.04 -0.04 -0.04 7.38 7.26 2d1sA1 PHE 275 HZ -0.17 -0.00 -0.10 -0.04 7.32 7.01 2d1sA1 LEU 276 H -0.10 0.63 -0.12 -0.55 8.37 8.23 2d1sA1 LEU 276 HA -0.31 0.06 0.34 -0.75 4.35 3.69 2d1sA1 LEU 276 HB2 -0.96 0.03 0.06 -0.04 1.64 0.73 2d1sA1 LEU 276 HB3 -1.16 0.02 -0.06 -0.04 1.64 0.39 2d1sA1 LEU 276 HG -0.29 0.05 0.03 -0.04 1.64 1.39 2d1sA1 LEU 276 HD13 -0.12 -0.02 -0.20 -0.04 0.93 0.56 2d1sA1 LEU 276 HD23 -0.27 0.01 -0.08 -0.04 0.89 0.51 2d1sA1 LYS 277 H -0.20 0.63 -0.09 -0.55 8.42 8.20 2d1sA1 LYS 277 HA 0.10 0.03 0.43 -0.75 4.32 4.12 2d1sA1 LYS 277 HB2 0.19 -0.00 0.10 -0.04 1.87 2.11 2d1sA1 LYS 277 HB3 0.05 0.02 0.13 -0.04 1.79 1.95 2d1sA1 LYS 277 HG2 0.03 0.02 -0.18 -0.04 1.46 1.29 2d1sA1 LYS 277 HG3 0.09 -0.01 0.05 -0.04 1.46 1.55 2d1sA1 LYS 277 HD2 0.09 -0.02 -0.02 -0.04 1.69 1.70 2d1sA1 LYS 277 HD3 0.06 -0.05 -0.05 -0.04 1.68 1.60 2d1sA1 LYS 277 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.92 2d1sA1 LYS 277 HE3 0.01 0.04 -0.04 -0.04 2.99 2.96 2d1sA1 THR 278 H 0.06 0.53 -0.31 -0.55 8.28 8.01 2d1sA1 THR 278 HA 0.21 0.01 0.36 -0.75 4.39 4.21 2d1sA1 THR 278 HB 0.17 0.17 0.15 -0.04 4.32 4.77 2d1sA1 THR 278 HG23 0.19 -0.03 -0.15 -0.04 1.22 1.18 2d1sA1 LEU 279 H 0.06 0.48 -0.09 -0.55 8.37 8.28 2d1sA1 LEU 279 HA 0.06 -0.04 0.38 -0.75 4.35 4.01 2d1sA1 LEU 279 HB2 -0.05 0.11 0.14 -0.04 1.64 1.79 2d1sA1 LEU 279 HB3 0.00 0.04 -0.05 -0.04 1.64 1.60 2d1sA1 LEU 279 HG 0.07 0.06 0.02 -0.04 1.64 1.75 2d1sA1 LEU 279 HD13 -0.19 -0.02 -0.08 -0.04 0.93 0.60 2d1sA1 LEU 279 HD23 0.00 -0.01 -0.08 -0.04 0.89 0.76 2d1sA1 GLN 280 H 0.01 0.50 -0.19 -0.55 8.47 8.25 2d1sA1 GLN 280 HA 0.04 0.19 0.59 -0.75 4.36 4.42 2d1sA1 GLN 280 HB2 0.13 -0.04 0.07 -0.04 2.15 2.28 2d1sA1 GLN 280 HB3 0.11 0.04 0.20 -0.04 2.02 2.34 2d1sA1 GLN 280 HG2 0.03 0.03 -0.26 -0.04 2.40 2.16 2d1sA1 GLN 280 HG3 0.05 0.02 0.13 -0.04 2.39 2.54 2d1sA1 GLN 280 HE21 0.07 -0.02 0.04 -0.04 6.97 7.01 2d1sA1 GLN 280 HE22 0.07 0.05 0.02 -0.04 7.69 7.79 2d1sA1 ASP 281 H -0.03 0.69 0.04 -0.55 8.40 8.55 2d1sA1 ASP 281 HA -0.11 0.01 0.15 -0.75 4.63 3.94 2d1sA1 ASP 281 HB2 -0.36 0.04 0.12 -0.04 2.71 2.47 2d1sA1 ASP 281 HB3 -0.47 -0.05 0.00 -0.04 2.70 2.14 2d1sA1 TYR 282 H 0.04 0.44 -0.20 -0.55 8.29 8.02 2d1sA1 TYR 282 HA -0.00 0.18 0.86 -0.75 4.56 4.84 2d1sA1 TYR 282 HB2 -0.01 0.05 -0.02 -0.04 3.06 3.04 2d1sA1 TYR 282 HB3 -0.02 -0.03 0.07 -0.04 2.98 2.96 2d1sA1 TYR 282 HD2 0.01 0.11 -0.01 -0.04 7.15 7.21 2d1sA1 TYR 282 HE2 0.01 0.00 -0.04 -0.04 6.85 6.79 2d1sA1 LYS 283 H 0.03 0.36 -0.43 -0.55 8.42 7.82 2d1sA1 LYS 283 HA 0.01 0.06 0.33 -0.75 4.32 3.97 2d1sA1 LYS 283 HB2 0.01 0.10 -0.04 -0.04 1.87 1.89 2d1sA1 LYS 283 HB3 -0.01 -0.05 0.16 -0.04 1.79 1.85 2d1sA1 LYS 283 HG2 -0.00 0.02 0.03 -0.04 1.46 1.47 2d1sA1 LYS 283 HG3 0.00 0.04 -0.21 -0.04 1.46 1.25 2d1sA1 LYS 283 HD2 0.00 -0.00 -0.05 -0.04 1.69 1.60 2d1sA1 LYS 283 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.62 2d1sA1 LYS 283 HE2 -0.00 -0.05 -0.01 -0.04 2.99 2.89 2d1sA1 LYS 283 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.93 2d1sA1 CYS 284 H 0.03 0.32 -0.08 -0.55 8.50 8.22 2d1sA1 CYS 284 HA -0.06 0.10 0.24 -0.75 4.58 4.10 2d1sA1 CYS 284 HB2 -0.00 -0.04 0.05 -0.04 2.97 2.93 2d1sA1 CYS 284 HB3 -0.06 -0.04 -0.05 -0.04 2.97 2.78 2d1sA1 THR 285 H -0.16 0.66 0.43 -0.55 8.28 8.66 2d1sA1 THR 285 HA -0.08 0.43 0.76 -0.75 4.39 4.75 2d1sA1 THR 285 HB -0.11 -0.03 0.22 -0.04 4.32 4.35 2d1sA1 THR 285 HG23 -0.11 0.02 0.11 -0.04 1.22 1.20 2d1sA1 SER 286 H -0.17 0.19 0.27 -0.55 8.46 8.20 2d1sA1 SER 286 HA -0.09 0.37 0.77 -0.75 4.49 4.79 2d1sA1 SER 286 HB2 -0.05 -0.03 0.06 -0.04 3.95 3.90 2d1sA1 SER 286 HB3 -0.11 0.09 -0.17 -0.04 3.93 3.70 2d1sA1 VAL 287 H -0.05 0.48 0.25 -0.55 8.24 8.37 2d1sA1 VAL 287 HA -0.02 0.25 0.47 -0.75 4.13 4.07 2d1sA1 VAL 287 HB -0.03 0.06 -0.01 -0.04 2.12 2.10 2d1sA1 VAL 287 HG13 -0.10 0.01 -0.05 -0.04 0.97 0.78 2d1sA1 VAL 287 HG23 0.01 0.01 -0.24 -0.04 0.95 0.69 2d1sA1 ILE 288 H 0.06 0.24 0.09 -0.55 8.25 8.09 2d1sA1 ILE 288 HA 0.11 0.11 0.78 -0.75 4.18 4.43 2d1sA1 ILE 288 HB 0.13 -0.10 0.05 -0.04 1.89 1.93 2d1sA1 ILE 288 HG12 0.18 0.07 -0.17 -0.04 1.49 1.53 2d1sA1 ILE 288 HG13 0.20 -0.04 -0.20 -0.04 1.21 1.13 2d1sA1 ILE 288 HG23 0.39 0.01 -0.34 -0.04 0.93 0.95 2d1sA1 ILE 288 HD13 0.26 0.01 -0.10 -0.04 0.88 1.01 2d1sA1 LEU 289 H 0.10 0.88 0.15 -0.55 8.37 8.95 2d1sA1 LEU 289 HA -0.07 0.05 0.72 -0.75 4.35 4.29 2d1sA1 LEU 289 HB2 -0.18 0.11 0.03 -0.04 1.64 1.56 2d1sA1 LEU 289 HB3 -0.17 -0.02 0.07 -0.04 1.64 1.48 2d1sA1 LEU 289 HG -0.16 0.02 -0.19 -0.04 1.64 1.27 2d1sA1 LEU 289 HD13 -0.66 0.01 -0.15 -0.04 0.93 0.08 2d1sA1 LEU 289 HD23 -0.02 -0.01 -0.14 -0.04 0.89 0.67 2d1sA1 VAL 290 H -0.06 0.07 0.16 -0.55 8.24 7.85 2d1sA1 VAL 290 HA 0.18 0.34 0.83 -0.75 4.13 4.72 2d1sA1 VAL 290 HB 0.03 0.02 0.07 -0.04 2.12 2.20 2d1sA1 VAL 290 HG13 0.07 0.05 0.01 -0.04 0.97 1.06 2d1sA1 VAL 290 HG23 -0.14 -0.05 0.01 -0.04 0.95 0.73 2d1sA1 PRO 291 HA 0.26 0.07 0.38 -0.51 4.44 4.64 2d1sA1 PRO 291 HB2 0.01 0.00 0.07 -0.04 2.28 2.33 2d1sA1 PRO 291 HB3 -0.02 0.01 0.12 -0.04 2.02 2.08 2d1sA1 PRO 291 HG2 0.01 0.18 -0.15 -0.04 2.03 2.03 2d1sA1 PRO 291 HG3 -0.02 0.02 -0.09 -0.04 2.03 1.91 2d1sA1 PRO 291 HD2 0.06 0.08 0.15 -0.04 3.68 3.93 2d1sA1 PRO 291 HD3 0.11 0.26 0.19 -0.04 3.65 4.17 2d1sA1 THR 292 H 0.01 0.12 -0.18 -0.55 8.28 7.68 2d1sA1 THR 292 HA -0.07 0.15 0.43 -0.75 4.39 4.15 2d1sA1 THR 292 HB -0.05 0.04 0.06 -0.04 4.32 4.33 2d1sA1 THR 292 HG23 -0.06 0.02 0.03 -0.04 1.22 1.17 2d1sA1 LEU 293 H -0.00 0.29 -0.23 -0.55 8.37 7.88 2d1sA1 LEU 293 HA 0.05 0.06 0.53 -0.75 4.35 4.24 2d1sA1 LEU 293 HB2 -0.13 0.11 0.14 -0.04 1.64 1.73 2d1sA1 LEU 293 HB3 -0.01 0.04 0.02 -0.04 1.64 1.65 2d1sA1 LEU 293 HG -0.55 0.02 0.01 -0.04 1.64 1.08 2d1sA1 LEU 293 HD13 -0.41 0.00 -0.01 -0.04 0.93 0.48 2d1sA1 LEU 293 HD23 -0.50 -0.05 -0.02 -0.04 0.89 0.28 2d1sA1 PHE 294 H 0.29 0.34 -0.28 -0.55 8.34 8.14 2d1sA1 PHE 294 HA 0.07 0.06 0.47 -0.75 4.62 4.47 2d1sA1 PHE 294 HB2 0.01 0.25 0.13 -0.04 3.15 3.49 2d1sA1 PHE 294 HB3 0.03 0.00 -0.10 -0.04 3.06 2.95 2d1sA1 PHE 294 HD2 0.02 0.03 -0.12 -0.04 7.28 7.17 2d1sA1 PHE 294 HE2 0.01 0.02 -0.17 -0.04 7.38 7.20 2d1sA1 PHE 294 HZ 0.01 0.13 -0.28 -0.04 7.32 7.14 2d1sA1 ALA 295 H 0.13 0.26 -0.21 -0.55 8.40 8.03 2d1sA1 ALA 295 HA 0.09 0.10 0.45 -0.75 4.34 4.22 2d1sA1 ALA 295 HB3 -0.07 0.05 0.16 -0.04 1.41 1.52 2d1sA1 ILE 296 H 0.16 0.26 -0.21 -0.55 8.25 7.91 2d1sA1 ILE 296 HA 0.20 0.03 0.44 -0.75 4.18 4.09 2d1sA1 ILE 296 HB 0.27 0.17 0.16 -0.04 1.89 2.45 2d1sA1 ILE 296 HG12 0.28 0.00 0.05 -0.04 1.49 1.78 2d1sA1 ILE 296 HG13 0.24 0.14 0.12 -0.04 1.21 1.67 2d1sA1 ILE 296 HG23 0.22 -0.02 -0.06 -0.04 0.93 1.03 2d1sA1 ILE 296 HD13 0.20 0.00 0.03 -0.04 0.88 1.08 2d1sA1 LEU 297 H 0.11 0.37 -0.16 -0.55 8.37 8.15 2d1sA1 LEU 297 HA 0.03 -0.03 0.41 -0.75 4.35 4.00 2d1sA1 LEU 297 HB2 0.05 0.07 0.11 -0.04 1.64 1.83 2d1sA1 LEU 297 HB3 0.19 0.04 0.00 -0.04 1.64 1.84 2d1sA1 LEU 297 HG -0.04 0.10 0.05 -0.04 1.64 1.70 2d1sA1 LEU 297 HD13 -0.31 -0.00 -0.09 -0.04 0.93 0.49 2d1sA1 LEU 297 HD23 -0.41 -0.02 -0.07 -0.04 0.89 0.35 2d1sA1 ASN 298 H 0.12 0.54 -0.14 -0.55 8.53 8.51 2d1sA1 ASN 298 HA 0.08 0.06 0.47 -0.75 4.76 4.62 2d1sA1 ASN 298 HB2 0.13 0.07 0.11 -0.04 2.88 3.15 2d1sA1 ASN 298 HB3 0.09 0.06 0.04 -0.04 2.79 2.95 2d1sA1 ASN 298 HD21 0.05 -0.04 -0.02 -0.04 7.03 6.99 2d1sA1 ASN 298 HD22 0.06 0.03 -0.03 -0.04 7.74 7.76 2d1sA1 LYS 299 H 0.09 0.31 -0.28 -0.55 8.42 7.98 2d1sA1 LYS 299 HA 0.05 0.12 0.55 -0.75 4.32 4.30 2d1sA1 SER 300 H 0.05 0.27 -0.23 -0.55 8.46 7.99 2d1sA1 SER 300 HA 0.04 -0.08 0.27 -0.75 4.49 3.96 2d1sA1 SER 300 HB2 0.02 0.13 0.13 -0.04 3.95 4.20 2d1sA1 SER 300 HB3 -0.01 0.17 0.13 -0.04 3.93 4.18 2d1sA1 GLU 301 H 0.03 0.08 0.19 -0.55 8.60 8.36 2d1sA1 GLU 301 HA 0.00 0.28 0.88 -0.75 4.29 4.69 2d1sA1 GLU 301 HB2 0.01 -0.06 0.13 -0.04 2.09 2.13 2d1sA1 GLU 301 HB3 0.00 -0.01 0.21 -0.04 1.99 2.15 2d1sA1 GLU 301 HG2 0.01 0.09 0.01 -0.04 2.34 2.40 2d1sA1 GLU 301 HG3 0.02 0.14 -0.02 -0.04 2.34 2.44 2d1sA1 LEU 302 H 0.03 0.06 -0.18 -0.55 8.37 7.73 2d1sA1 LEU 302 HA 0.05 0.27 0.82 -0.75 4.35 4.73 2d1sA1 LEU 302 HB2 0.12 0.01 -0.05 -0.04 1.64 1.68 2d1sA1 LEU 302 HB3 0.28 0.03 0.03 -0.04 1.64 1.94 2d1sA1 LEU 302 HG 0.06 -0.10 -0.10 -0.04 1.64 1.46 2d1sA1 LEU 302 HD13 0.11 -0.01 -0.07 -0.04 0.93 0.93 2d1sA1 LEU 302 HD23 0.04 0.06 -0.14 -0.04 0.89 0.81 2d1sA1 LEU 303 H -0.01 0.18 -0.13 -0.55 8.37 7.86 2d1sA1 LEU 303 HA 0.00 0.03 0.27 -0.75 4.35 3.90 2d1sA1 LEU 303 HB2 -0.12 0.02 0.02 -0.04 1.64 1.52 2d1sA1 LEU 303 HB3 -0.25 0.10 -0.01 -0.04 1.64 1.44 2d1sA1 LEU 303 HG -0.10 0.06 0.02 -0.04 1.64 1.57 2d1sA1 LEU 303 HD13 -0.44 0.06 -0.03 -0.04 0.93 0.48 2d1sA1 LEU 303 HD23 -0.11 -0.03 -0.00 -0.04 0.89 0.70 2d1sA1 ASN 304 H -0.02 0.07 -0.41 -0.55 8.53 7.62 2d1sA1 ASN 304 HA -0.04 0.14 0.35 -0.75 4.76 4.45 2d1sA1 ASN 304 HB2 -0.03 -0.01 0.01 -0.04 2.88 2.81 2d1sA1 ASN 304 HB3 -0.03 0.01 -0.09 -0.04 2.79 2.64 2d1sA1 ASN 304 HD21 -0.04 -0.01 0.02 -0.04 7.03 6.96 2d1sA1 ASN 304 HD22 -0.05 0.03 0.02 -0.04 7.74 7.70 2d1sA1 LYS 305 H 0.02 0.57 -0.39 -0.55 8.42 8.07 2d1sA1 LYS 305 HA -0.13 0.10 0.59 -0.75 4.32 4.12 2d1sA1 LYS 305 HB2 -0.32 0.07 0.06 -0.04 1.87 1.64 2d1sA1 LYS 305 HB3 -0.36 -0.07 0.11 -0.04 1.79 1.44 2d1sA1 TYR 306 H 0.10 0.49 -0.22 -0.55 8.29 8.12 2d1sA1 TYR 306 HA -0.02 0.13 0.90 -0.75 4.56 4.82 2d1sA1 TYR 306 HB2 -0.03 0.07 -0.06 -0.04 3.06 3.00 2d1sA1 TYR 306 HB3 -0.01 0.03 -0.11 -0.04 2.98 2.85 2d1sA1 TYR 306 HD2 -0.02 0.11 -0.14 -0.04 7.15 7.06 2d1sA1 TYR 306 HE2 -0.01 -0.06 -0.09 -0.04 6.85 6.65 2d1sA1 ASP 307 H 0.09 0.14 0.12 -0.55 8.40 8.20 2d1sA1 ASP 307 HA 0.03 0.11 0.79 -0.75 4.63 4.80 2d1sA1 ASP 307 HB2 0.01 0.03 0.12 -0.04 2.71 2.82 2d1sA1 ASP 307 HB3 0.03 0.02 0.23 -0.04 2.70 2.95 2d1sA1 LEU 308 H 0.03 0.30 0.12 -0.55 8.37 8.28 2d1sA1 LEU 308 HA 0.06 0.17 0.67 -0.75 4.35 4.50 2d1sA1 LEU 308 HB2 0.03 0.09 0.02 -0.04 1.64 1.75 2d1sA1 LEU 308 HB3 0.20 0.02 0.11 -0.04 1.64 1.93 2d1sA1 LEU 308 HG 0.07 0.09 -0.31 -0.04 1.64 1.45 2d1sA1 LEU 308 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 2d1sA1 LEU 308 HD23 0.02 0.01 -0.18 -0.04 0.89 0.70 2d1sA1 SER 309 H 0.03 0.03 -0.18 -0.55 8.46 7.79 2d1sA1 SER 309 HA 0.03 0.18 0.28 -0.75 4.49 4.23 2d1sA1 SER 309 HB2 0.01 0.05 0.06 -0.04 3.95 4.03 2d1sA1 SER 309 HB3 0.01 -0.05 0.08 -0.04 3.93 3.94 2d1sA1 ASN 310 H 0.02 0.03 -0.40 -0.55 8.53 7.63 2d1sA1 ASN 310 HA -0.01 0.08 0.52 -0.75 4.76 4.59 2d1sA1 ASN 310 HB2 -0.00 0.01 -0.16 -0.04 2.88 2.69 2d1sA1 ASN 310 HB3 -0.02 0.11 -0.15 -0.04 2.79 2.69 2d1sA1 ASN 310 HD21 -0.01 -0.06 -0.02 -0.04 7.03 6.89 2d1sA1 ASN 310 HD22 -0.02 0.04 0.01 -0.04 7.74 7.74 2d1sA1 LEU 311 H 0.03 0.22 -0.29 -0.55 8.37 7.79 2d1sA1 LEU 311 HA -0.05 0.07 0.56 -0.75 4.35 4.18 2d1sA1 LEU 311 HB2 -0.01 -0.05 0.03 -0.04 1.64 1.56 2d1sA1 LEU 311 HB3 0.06 0.10 0.13 -0.04 1.64 1.88 2d1sA1 LEU 311 HG -0.15 -0.03 -0.33 -0.04 1.64 1.10 2d1sA1 LEU 311 HD13 -0.11 0.01 -0.37 -0.04 0.93 0.42 2d1sA1 LEU 311 HD23 -0.44 -0.04 -0.12 -0.04 0.89 0.25 2d1sA1 VAL 312 H -0.05 0.58 0.44 -0.55 8.24 8.66 2d1sA1 VAL 312 HA 0.00 0.23 0.94 -0.75 4.13 4.55 2d1sA1 VAL 312 HB -0.01 -0.09 0.18 -0.04 2.12 2.15 2d1sA1 VAL 312 HG13 -0.01 0.03 -0.14 -0.04 0.97 0.82 2d1sA1 VAL 312 HG23 -0.04 0.01 0.08 -0.04 0.95 0.96 2d1sA1 GLU 313 H -0.07 0.26 0.17 -0.55 8.60 8.41 2d1sA1 GLU 313 HA -0.02 0.14 0.85 -0.75 4.29 4.50 2d1sA1 GLU 313 HB2 -0.02 0.11 -0.15 -0.04 2.09 1.98 2d1sA1 GLU 313 HB3 -0.04 -0.05 0.14 -0.04 1.99 2.00 2d1sA1 GLU 313 HG2 0.01 -0.12 -0.32 -0.04 2.34 1.87 2d1sA1 GLU 313 HG3 0.01 0.03 0.00 -0.04 2.34 2.33 2d1sA1 ILE 314 H -0.02 0.30 0.19 -0.55 8.25 8.17 2d1sA1 ILE 314 HA -0.08 0.18 0.95 -0.75 4.18 4.48 2d1sA1 ILE 314 HB -0.05 -0.01 0.08 -0.04 1.89 1.88 2d1sA1 ILE 314 HG12 -0.37 -0.01 -0.07 -0.04 1.49 1.01 2d1sA1 ILE 314 HG13 -0.26 -0.01 -0.46 -0.04 1.21 0.43 2d1sA1 ILE 314 HG23 -0.14 -0.02 -0.10 -0.04 0.93 0.63 2d1sA1 ILE 314 HD13 -0.77 0.00 -0.16 -0.04 0.88 -0.08 2d1sA1 ALA 315 H 0.04 0.73 0.44 -0.55 8.40 9.06 2d1sA1 ALA 315 HA 0.12 0.40 1.07 -0.75 4.34 5.17 2d1sA1 ALA 315 HB3 0.11 -0.03 -0.06 -0.04 1.41 1.38 2d1sA1 SER 316 H 0.13 0.45 0.36 -0.55 8.46 8.85 2d1sA1 SER 316 HA 0.29 0.36 0.75 -0.75 4.49 5.14 2d1sA1 SER 316 HB2 0.31 0.01 -0.19 -0.04 3.95 4.03 2d1sA1 SER 316 HB3 0.05 0.00 0.02 -0.04 3.93 3.96 2d1sA1 GLY 317 H 0.28 0.48 0.34 -0.55 8.43 8.99 2d1sA1 GLY 317 HA2 -0.06 0.22 0.48 -0.51 4.01 4.14 2d1sA1 GLY 317 HA3 -0.31 0.02 0.51 -0.51 4.01 3.72 2d1sA1 GLY 318 H -0.27 0.20 0.17 -0.55 8.43 7.99 2d1sA1 GLY 318 HA2 -0.13 -0.07 0.41 -0.51 4.01 3.71 2d1sA1 GLY 318 HA3 0.05 0.12 0.52 -0.51 4.01 4.20 2d1sA1 ALA 319 H 0.03 0.35 -0.42 -0.55 8.40 7.81 2d1sA1 ALA 319 HA 0.04 0.06 0.64 -0.75 4.34 4.32 2d1sA1 ALA 319 HB3 0.03 0.01 -0.12 -0.04 1.41 1.29 2d1sA1 PRO 320 HA -0.01 0.08 0.44 -0.51 4.44 4.44 2d1sA1 PRO 320 HB2 -0.00 -0.05 0.05 -0.04 2.28 2.24 2d1sA1 PRO 320 HB3 0.00 0.18 0.07 -0.04 2.02 2.23 2d1sA1 PRO 320 HG2 0.02 -0.06 0.15 -0.04 2.03 2.09 2d1sA1 PRO 320 HG3 0.02 0.07 0.00 -0.04 2.03 2.09 2d1sA1 PRO 320 HD2 0.02 0.08 0.22 -0.04 3.68 3.95 2d1sA1 PRO 320 HD3 0.03 0.08 0.19 -0.04 3.65 3.91 2d1sA1 LEU 321 H -0.05 0.22 0.16 -0.55 8.37 8.15 2d1sA1 LEU 321 HA -0.11 0.10 0.87 -0.75 4.35 4.45 2d1sA1 LEU 321 HB2 -0.17 0.03 -0.02 -0.04 1.64 1.44 2d1sA1 LEU 321 HB3 -0.15 0.03 0.06 -0.04 1.64 1.54 2d1sA1 LEU 321 HG -0.30 0.10 -0.35 -0.04 1.64 1.04 2d1sA1 LEU 321 HD13 -0.67 -0.04 -0.01 -0.04 0.93 0.17 2d1sA1 LEU 321 HD23 -0.54 0.01 -0.10 -0.04 0.89 0.21 2d1sA1 SER 322 H -0.09 0.17 0.06 -0.55 8.46 8.06 2d1sA1 SER 322 HA -0.03 0.08 0.52 -0.75 4.49 4.30 2d1sA1 SER 322 HB2 -0.02 0.09 0.12 -0.04 3.95 4.11 2d1sA1 SER 322 HB3 -0.05 0.03 0.15 -0.04 3.93 4.01 2d1sA1 LYS 323 H -0.01 0.20 0.22 -0.55 8.42 8.27 2d1sA1 LYS 323 HA -0.04 0.12 0.36 -0.75 4.32 4.01 2d1sA1 LYS 323 HB2 0.03 0.11 0.17 -0.04 1.87 2.14 2d1sA1 LYS 323 HB3 0.01 -0.05 0.16 -0.04 1.79 1.88 2d1sA1 LYS 323 HG2 0.01 0.01 -0.27 -0.04 1.46 1.18 2d1sA1 LYS 323 HG3 0.02 -0.06 0.03 -0.04 1.46 1.41 2d1sA1 LYS 323 HD2 0.08 0.05 -0.06 -0.04 1.69 1.72 2d1sA1 LYS 323 HD3 0.03 0.00 -0.05 -0.04 1.68 1.63 2d1sA1 LYS 323 HE2 0.05 -0.12 -0.25 -0.04 2.99 2.63 2d1sA1 LYS 323 HE3 0.05 0.07 -0.14 -0.04 2.99 2.92 2d1sA1 GLU 324 H -0.00 0.08 -0.16 -0.55 8.60 7.97 2d1sA1 GLU 324 HA 0.01 0.10 0.34 -0.75 4.29 3.99 2d1sA1 GLU 324 HB2 0.01 -0.02 0.02 -0.04 2.09 2.07 2d1sA1 GLU 324 HB3 0.02 0.10 -0.04 -0.04 1.99 2.03 2d1sA1 GLU 324 HG2 0.02 0.09 -0.01 -0.04 2.34 2.39 2d1sA1 GLU 324 HG3 0.01 0.02 -0.01 -0.04 2.34 2.32 2d1sA1 VAL 325 H -0.02 0.03 -0.29 -0.55 8.24 7.41 2d1sA1 VAL 325 HA 0.03 0.15 0.50 -0.75 4.13 4.05 2d1sA1 VAL 325 HB -0.06 -0.02 0.05 -0.04 2.12 2.06 2d1sA1 VAL 325 HG13 0.08 0.01 -0.17 -0.04 0.97 0.85 2d1sA1 VAL 325 HG23 0.01 0.01 -0.08 -0.04 0.95 0.85 2d1sA1 GLY 326 H -0.12 0.59 -0.16 -0.55 8.43 8.19 2d1sA1 GLY 326 HA2 -0.13 0.01 0.35 -0.51 4.01 3.73 2d1sA1 GLY 326 HA3 -0.18 0.07 0.26 -0.51 4.01 3.65 2d1sA1 GLU 327 H -0.00 0.50 -0.17 -0.55 8.60 8.38 2d1sA1 GLU 327 HA 0.04 0.03 0.38 -0.75 4.29 3.98 2d1sA1 GLU 327 HB2 0.02 0.04 0.13 -0.04 2.09 2.24 2d1sA1 GLU 327 HB3 0.02 0.01 0.02 -0.04 1.99 2.00 2d1sA1 GLU 327 HG2 0.02 0.03 0.06 -0.04 2.34 2.40 2d1sA1 GLU 327 HG3 0.00 -0.00 0.07 -0.04 2.34 2.37 2d1sA1 ALA 328 H 0.05 0.46 -0.21 -0.55 8.40 8.14 2d1sA1 ALA 328 HA 0.05 0.02 0.46 -0.75 4.34 4.12 2d1sA1 ALA 328 HB3 0.05 0.03 0.12 -0.04 1.41 1.57 2d1sA1 VAL 329 H 0.15 0.49 -0.17 -0.55 8.24 8.15 2d1sA1 VAL 329 HA 0.20 0.06 0.32 -0.75 4.13 3.95 2d1sA1 VAL 329 HB 0.40 0.05 0.11 -0.04 2.12 2.63 2d1sA1 VAL 329 HG13 0.14 -0.02 -0.16 -0.04 0.97 0.89 2d1sA1 VAL 329 HG23 0.25 0.01 -0.02 -0.04 0.95 1.15 2d1sA1 ALA 330 H 0.15 0.63 -0.08 -0.55 8.40 8.55 2d1sA1 ALA 330 HA 0.14 -0.01 0.29 -0.75 4.34 4.01 2d1sA1 ALA 330 HB3 0.08 0.03 -0.14 -0.04 1.41 1.34 2d1sA1 ARG 331 H 0.09 0.47 -0.35 -0.55 8.46 8.12 2d1sA1 ARG 331 HA 0.05 0.04 0.42 -0.75 4.34 4.10 2d1sA1 ARG 331 HB2 0.04 0.08 0.13 -0.04 1.90 2.11 2d1sA1 ARG 331 HB3 0.04 0.09 0.13 -0.04 1.80 2.02 2d1sA1 ARG 331 HG2 0.02 -0.06 -0.01 -0.04 1.67 1.57 2d1sA1 ARG 331 HG3 0.02 -0.01 -0.06 -0.04 1.67 1.58 2d1sA1 ARG 331 HD2 0.03 0.07 0.02 -0.04 3.22 3.30 2d1sA1 ARG 331 HD3 0.02 -0.04 -0.00 -0.04 3.22 3.16 2d1sA1 ARG 332 H 0.09 0.51 -0.10 -0.55 8.46 8.41 2d1sA1 ARG 332 HA -0.05 -0.02 0.41 -0.75 4.34 3.93 2d1sA1 ARG 332 HB2 0.04 0.11 0.11 -0.04 1.90 2.12 2d1sA1 ARG 332 HB3 -0.20 -0.09 0.03 -0.04 1.80 1.50 2d1sA1 ARG 332 HG2 -0.01 -0.08 0.06 -0.04 1.67 1.60 2d1sA1 ARG 332 HG3 0.06 0.22 0.05 -0.04 1.67 1.95 2d1sA1 ARG 332 HD2 0.02 0.03 0.05 -0.04 3.22 3.28 2d1sA1 ARG 332 HD3 0.01 0.06 0.01 -0.04 3.22 3.26 2d1sA1 PHE 333 H 0.27 0.39 -0.36 -0.55 8.34 8.08 2d1sA1 PHE 333 HA -0.02 0.08 0.59 -0.75 4.62 4.53 2d1sA1 PHE 333 HB2 -0.00 0.04 0.02 -0.04 3.15 3.17 2d1sA1 PHE 333 HB3 -0.02 0.05 0.04 -0.04 3.06 3.09 2d1sA1 PHE 333 HD2 -0.03 0.24 -0.02 -0.04 7.28 7.42 2d1sA1 PHE 333 HE2 -0.11 -0.05 -0.06 -0.04 7.38 7.12 2d1sA1 PHE 333 HZ -0.22 -0.11 -0.06 -0.04 7.32 6.88 2d1sA1 ASN 334 H 0.06 0.40 -0.52 -0.55 8.53 7.94 2d1sA1 ASN 334 HA 0.04 0.01 0.28 -0.75 4.76 4.34 2d1sA1 ASN 334 HB2 0.01 -0.02 -0.14 -0.04 2.88 2.69 2d1sA1 ASN 334 HB3 0.03 0.11 0.13 -0.04 2.79 3.03 2d1sA1 ASN 334 HD21 0.01 -0.09 0.03 -0.04 7.03 6.94 2d1sA1 ASN 334 HD22 0.01 0.02 0.04 -0.04 7.74 7.77 2d1sA1 LEU 335 H 0.10 0.54 -0.16 -0.55 8.37 8.31 2d1sA1 LEU 335 HA 0.04 0.21 0.81 -0.75 4.35 4.67 2d1sA1 LEU 335 HB2 0.07 -0.11 -0.04 -0.04 1.64 1.51 2d1sA1 LEU 335 HB3 0.03 -0.01 0.03 -0.04 1.64 1.65 2d1sA1 LEU 335 HG 0.13 0.04 -0.30 -0.04 1.64 1.47 2d1sA1 LEU 335 HD13 -0.04 -0.03 -0.29 -0.04 0.93 0.53 2d1sA1 LEU 335 HD23 0.04 0.12 -0.10 -0.04 0.89 0.91 2d1sA1 PRO 336 HA 0.02 0.04 0.40 -0.51 4.44 4.40 2d1sA1 PRO 336 HB2 0.01 -0.00 0.03 -0.04 2.28 2.28 2d1sA1 PRO 336 HB3 0.01 -0.03 0.06 -0.04 2.02 2.02 2d1sA1 PRO 336 HG2 0.01 0.02 0.10 -0.04 2.03 2.12 2d1sA1 PRO 336 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 2d1sA1 PRO 336 HD2 0.02 0.15 0.24 -0.04 3.68 4.05 2d1sA1 PRO 336 HD3 0.02 0.24 0.23 -0.04 3.65 4.10 2d1sA1 GLY 337 H 0.03 0.31 -0.14 -0.55 8.43 8.08 2d1sA1 GLY 337 HA2 0.03 0.07 0.38 -0.51 4.01 3.98 2d1sA1 GLY 337 HA3 0.02 0.01 0.17 -0.51 4.01 3.70 2d1sA1 VAL 338 H 0.03 0.07 0.06 -0.55 8.24 7.86 2d1sA1 VAL 338 HA 0.08 0.26 0.81 -0.75 4.13 4.52 2d1sA1 VAL 338 HB 0.01 -0.09 0.05 -0.04 2.12 2.05 2d1sA1 VAL 338 HG13 0.16 0.07 -0.21 -0.04 0.97 0.95 2d1sA1 VAL 338 HG23 0.16 -0.03 -0.04 -0.04 0.95 1.00 2d1sA1 ARG 339 H 0.05 0.52 0.37 -0.55 8.46 8.84 2d1sA1 ARG 339 HA 0.02 0.11 0.72 -0.75 4.34 4.44 2d1sA1 ARG 339 HB2 0.05 -0.08 0.01 -0.04 1.90 1.85 2d1sA1 ARG 339 HB3 0.04 0.05 0.07 -0.04 1.80 1.92 2d1sA1 ARG 339 HG2 0.01 0.00 -0.07 -0.04 1.67 1.58 2d1sA1 ARG 339 HG3 0.02 0.01 0.01 -0.04 1.67 1.67 2d1sA1 ARG 339 HD2 0.01 0.00 -0.03 -0.04 3.22 3.17 2d1sA1 ARG 339 HD3 0.03 -0.05 -0.07 -0.04 3.22 3.09 2d1sA1 GLN 340 H 0.02 0.22 0.29 -0.55 8.47 8.46 2d1sA1 GLN 340 HA 0.05 0.11 1.04 -0.75 4.36 4.81 2d1sA1 GLN 340 HB2 -0.01 0.04 -0.25 -0.04 2.15 1.88 2d1sA1 GLN 340 HB3 -0.02 0.16 0.05 -0.04 2.02 2.17 2d1sA1 GLN 340 HG2 -0.00 -0.03 -0.05 -0.04 2.40 2.27 2d1sA1 GLN 340 HG3 0.01 0.12 0.12 -0.04 2.39 2.60 2d1sA1 GLN 340 HE21 -0.05 -0.12 -0.02 -0.04 6.97 6.74 2d1sA1 GLN 340 HE22 -0.02 -0.00 -0.10 -0.04 7.69 7.53 2d1sA1 GLY 341 H 0.01 0.56 0.46 -0.55 8.43 8.91 2d1sA1 GLY 341 HA2 0.00 0.38 0.88 -0.51 4.01 4.76 2d1sA1 GLY 341 HA3 -0.02 -0.05 0.42 -0.51 4.01 3.85 2d1sA1 TYR 342 H 0.02 0.69 0.32 -0.55 8.29 8.77 2d1sA1 TYR 342 HA -0.14 0.02 0.87 -0.75 4.56 4.56 2d1sA1 TYR 342 HB2 -0.08 0.04 -0.09 -0.04 3.06 2.88 2d1sA1 TYR 342 HB3 -0.10 0.10 0.05 -0.04 2.98 2.99 2d1sA1 TYR 342 HD2 -0.09 -0.00 -0.11 -0.04 7.15 6.90 2d1sA1 TYR 342 HE2 -0.04 0.01 -0.17 -0.04 6.85 6.61 2d1sA1 GLY 343 H -0.38 0.26 0.15 -0.55 8.43 7.90 2d1sA1 GLY 343 HA2 -0.63 0.10 0.35 -0.51 4.01 3.33 2d1sA1 GLY 343 HA3 -0.32 0.23 0.15 -0.51 4.01 3.56 2d1sA1 LEU 344 H -0.24 0.37 0.03 -0.55 8.37 7.98 2d1sA1 LEU 344 HA -0.10 0.17 0.77 -0.75 4.35 4.44 2d1sA1 LEU 344 HB2 -0.10 0.02 -0.07 -0.04 1.64 1.45 2d1sA1 LEU 344 HB3 -0.04 -0.14 0.01 -0.04 1.64 1.43 2d1sA1 LEU 344 HG -0.06 0.05 -0.02 -0.04 1.64 1.57 2d1sA1 LEU 344 HD13 -0.26 -0.01 -0.36 -0.04 0.93 0.26 2d1sA1 LEU 344 HD23 0.03 0.05 -0.01 -0.04 0.89 0.92 2d1sA1 THR 345 H -0.02 0.16 0.11 -0.55 8.28 7.98 2d1sA1 THR 345 HA -0.03 0.13 0.34 -0.75 4.39 4.07 2d1sA1 THR 345 HB 0.02 0.00 0.08 -0.04 4.32 4.38 2d1sA1 THR 345 HG23 0.00 0.01 -0.18 -0.04 1.22 1.01 2d1sA1 GLU 346 H -0.01 0.03 -0.28 -0.55 8.60 7.79 2d1sA1 GLU 346 HA -0.06 0.11 0.34 -0.75 4.29 3.92 2d1sA1 GLU 346 HB2 -0.01 0.01 -0.05 -0.04 2.09 2.00 2d1sA1 GLU 346 HB3 -0.09 0.08 0.06 -0.04 1.99 1.99 2d1sA1 GLU 346 HG2 -0.12 0.08 -0.03 -0.04 2.34 2.23 2d1sA1 GLU 346 HG3 -0.04 -0.02 -0.06 -0.04 2.34 2.18 2d1sA1 THR 347 H -0.09 0.24 -0.55 -0.55 8.28 7.33 2d1sA1 THR 347 HA -0.03 0.27 0.76 -0.75 4.39 4.63 2d1sA1 THR 347 HB -0.17 0.04 0.06 -0.04 4.32 4.21 2d1sA1 THR 347 HG23 -0.05 -0.02 -0.15 -0.04 1.22 0.95 2d1sA1 THR 348 H -0.11 0.31 -0.27 -0.55 8.28 7.66 2d1sA1 THR 348 HA -0.26 -0.03 0.35 -0.75 4.39 3.70 2d1sA1 THR 348 HB -0.30 0.15 0.25 -0.04 4.32 4.37 2d1sA1 THR 348 HG23 -1.06 -0.02 -0.20 -0.04 1.22 -0.10 2d1sA1 SER 349 H -0.23 0.66 0.05 -0.55 8.46 8.39 2d1sA1 SER 349 HA -0.03 0.04 0.53 -0.75 4.49 4.28 2d1sA1 SER 349 HB2 -0.15 -0.02 -0.25 -0.04 3.95 3.49 2d1sA1 SER 349 HB3 -0.10 0.15 -0.04 -0.04 3.93 3.90 2d1sA1 ALA 350 H -0.07 0.14 -0.02 -0.55 8.40 7.90 2d1sA1 ALA 350 HA -0.23 -0.02 0.10 -0.75 4.34 3.43 2d1sA1 ALA 350 HB3 -0.10 0.03 -0.04 -0.04 1.41 1.26 2d1sA1 ILE 351 H -0.30 0.39 0.43 -0.55 8.25 8.21 2d1sA1 ILE 351 HA -0.50 0.26 0.96 -0.75 4.18 4.15 2d1sA1 ILE 351 HB -0.99 -0.01 0.14 -0.04 1.89 0.99 2d1sA1 ILE 351 HG12 -0.22 0.02 -0.24 -0.04 1.49 1.01 2d1sA1 ILE 351 HG13 -0.27 -0.03 -0.06 -0.04 1.21 0.81 2d1sA1 ILE 351 HG23 -0.98 0.03 -0.13 -0.04 0.93 -0.19 2d1sA1 ILE 351 HD13 -0.31 0.02 0.02 -0.04 0.88 0.57 2d1sA1 ILE 352 H -0.10 0.30 0.20 -0.55 8.25 8.09 2d1sA1 ILE 352 HA -0.11 0.36 0.46 -0.75 4.18 4.14 2d1sA1 ILE 352 HB 0.14 -0.12 -0.03 -0.04 1.89 1.85 2d1sA1 ILE 352 HG12 -0.37 0.05 -0.27 -0.04 1.49 0.86 2d1sA1 ILE 352 HG13 -0.17 0.01 -0.50 -0.04 1.21 0.50 2d1sA1 ILE 352 HG23 -0.02 0.03 -0.67 -0.04 0.93 0.22 2d1sA1 ILE 352 HD13 -0.34 -0.03 -0.21 -0.04 0.88 0.26 2d1sA1 ILE 353 H 0.04 0.70 0.19 -0.55 8.25 8.63 2d1sA1 ILE 353 HA 0.02 0.27 1.05 -0.75 4.18 4.78 2d1sA1 ILE 353 HB 0.20 -0.01 -0.02 -0.04 1.89 2.02 2d1sA1 ILE 353 HG12 -0.01 -0.08 0.01 -0.04 1.49 1.37 2d1sA1 ILE 353 HG13 -0.07 -0.21 -0.69 -0.04 1.21 0.20 2d1sA1 ILE 353 HG23 0.06 0.12 -0.07 -0.04 0.93 1.00 2d1sA1 ILE 353 HD13 -0.02 0.03 -0.06 -0.04 0.88 0.79 2d1sA1 THR 354 H 0.02 0.49 0.35 -0.55 8.28 8.60 2d1sA1 THR 354 HA 0.03 -0.04 0.55 -0.75 4.39 4.18 2d1sA1 THR 354 HB 0.01 0.07 -0.03 -0.04 4.32 4.33 2d1sA1 THR 354 HG23 -0.01 0.06 -0.03 -0.04 1.22 1.20 2d1sA1 PRO 355 HA -0.42 0.29 0.50 -0.51 4.44 4.30 2d1sA1 PRO 355 HB2 -0.22 0.05 -0.10 -0.04 2.28 1.98 2d1sA1 PRO 355 HB3 -0.68 -0.01 0.00 -0.04 2.02 1.29 2d1sA1 PRO 355 HG2 -0.04 0.08 0.09 -0.04 2.03 2.11 2d1sA1 PRO 355 HG3 -0.05 -0.01 0.06 -0.04 2.03 1.99 2d1sA1 PRO 355 HD2 0.05 0.12 0.22 -0.04 3.68 4.02 2d1sA1 PRO 355 HD3 0.01 0.06 0.39 -0.04 3.65 4.07 2d1sA1 GLU 356 H -0.18 0.66 0.33 -0.55 8.60 8.87 2d1sA1 GLU 356 HA -0.04 -0.05 0.50 -0.75 4.29 3.95 2d1sA1 GLU 356 HB2 -0.05 0.14 0.21 -0.04 2.09 2.35 2d1sA1 GLU 356 HB3 -0.07 -0.01 0.27 -0.04 1.99 2.15 2d1sA1 GLU 356 HG2 -0.02 0.06 0.07 -0.04 2.34 2.41 2d1sA1 GLU 356 HG3 -0.03 -0.07 -0.08 -0.04 2.34 2.13 2d1sA1 GLY 357 H -0.02 0.10 0.16 -0.55 8.43 8.13 2d1sA1 GLY 357 HA2 -0.00 -0.03 0.33 -0.51 4.01 3.79 2d1sA1 GLY 357 HA3 -0.01 0.12 0.43 -0.51 4.01 4.04 2d1sA1 ASP 358 H 0.00 0.40 -0.31 -0.55 8.40 7.94 2d1sA1 ASP 358 HA 0.06 0.10 0.77 -0.75 4.63 4.80 2d1sA1 ASP 358 HB2 0.01 0.03 -0.30 -0.04 2.71 2.41 2d1sA1 ASP 358 HB3 0.01 0.05 0.04 -0.04 2.70 2.76 2d1sA1 ASP 359 H 0.03 0.11 -0.05 -0.55 8.40 7.94 2d1sA1 ASP 359 HA 0.01 0.15 0.40 -0.75 4.63 4.44 2d1sA1 ASP 359 HB2 -0.01 -0.00 -0.03 -0.04 2.71 2.63 2d1sA1 ASP 359 HB3 -0.02 -0.02 -0.07 -0.04 2.70 2.55 2d1sA1 LYS 360 H -0.13 0.23 0.03 -0.55 8.42 8.00 2d1sA1 LYS 360 HA -0.15 0.12 0.43 -0.75 4.32 3.97 2d1sA1 LYS 360 HB2 -1.02 0.16 -0.09 -0.04 1.87 0.89 2d1sA1 LYS 360 HB3 -0.77 -0.06 -0.01 -0.04 1.79 0.90 2d1sA1 LYS 360 HG2 -0.08 -0.11 -0.08 -0.04 1.46 1.15 2d1sA1 LYS 360 HG3 0.03 0.14 -0.21 -0.04 1.46 1.38 2d1sA1 LYS 360 HD2 0.08 -0.08 -0.01 -0.04 1.69 1.64 2d1sA1 LYS 360 HD3 -0.03 0.05 0.06 -0.04 1.68 1.71 2d1sA1 LYS 360 HE2 -0.00 -0.00 0.02 -0.04 2.99 2.97 2d1sA1 LYS 360 HE3 -0.29 0.19 0.03 -0.04 2.99 2.88 2d1sA1 PRO 361 HA -0.00 0.03 0.46 -0.51 4.44 4.42 2d1sA1 PRO 361 HB2 0.05 -0.00 0.08 -0.04 2.28 2.37 2d1sA1 PRO 361 HB3 0.02 0.05 0.08 -0.04 2.02 2.13 2d1sA1 PRO 361 HG2 0.01 0.04 0.06 -0.04 2.03 2.10 2d1sA1 PRO 361 HG3 0.00 0.09 0.06 -0.04 2.03 2.14 2d1sA1 PRO 361 HD2 -0.00 0.09 0.16 -0.04 3.68 3.88 2d1sA1 PRO 361 HD3 -0.03 0.16 0.06 -0.04 3.65 3.80 2d1sA1 GLY 362 H 0.00 0.16 0.21 -0.55 8.43 8.26 2d1sA1 GLY 362 HA2 0.03 -0.03 0.36 -0.51 4.01 3.87 2d1sA1 GLY 362 HA3 0.20 0.04 0.38 -0.51 4.01 4.12 2d1sA1 ALA 363 H -0.20 0.44 -0.38 -0.55 8.40 7.72 2d1sA1 ALA 363 HA -1.40 0.02 0.45 -0.75 4.34 2.65 2d1sA1 ALA 363 HB3 -0.53 -0.00 -0.01 -0.04 1.41 0.83 2d1sA1 SER 364 H -0.43 0.54 0.43 -0.55 8.46 8.46 2d1sA1 SER 364 HA -0.10 0.10 0.60 -0.75 4.49 4.34 2d1sA1 SER 364 HB2 -0.13 0.06 -0.14 -0.04 3.95 3.69 2d1sA1 SER 364 HB3 -0.09 -0.04 -0.10 -0.04 3.93 3.66 2d1sA1 GLY 365 H -0.10 0.22 0.01 -0.55 8.43 8.02 2d1sA1 GLY 365 HA2 0.06 0.06 0.05 -0.51 4.01 3.67 2d1sA1 GLY 365 HA3 0.02 0.13 0.24 -0.51 4.01 3.90 2d1sA1 LYS 366 H 0.09 0.75 0.17 -0.55 8.42 8.87 2d1sA1 LYS 366 HA 0.12 0.15 0.93 -0.75 4.32 4.76 2d1sA1 LYS 366 HB2 0.16 0.07 0.06 -0.04 1.87 2.11 2d1sA1 LYS 366 HB3 0.08 0.04 0.08 -0.04 1.79 1.94 2d1sA1 LYS 366 HG2 -0.18 0.11 -0.14 -0.04 1.46 1.21 2d1sA1 LYS 366 HG3 -0.24 -0.06 -0.20 -0.04 1.46 0.92 2d1sA1 LYS 366 HD2 -0.09 -0.00 -0.03 -0.04 1.69 1.52 2d1sA1 LYS 366 HD3 -0.06 0.02 -0.03 -0.04 1.68 1.57 2d1sA1 LYS 366 HE2 -0.53 -0.02 -0.31 -0.04 2.99 2.09 2d1sA1 LYS 366 HE3 -1.07 -0.03 -0.13 -0.04 2.99 1.71 2d1sA1 VAL 367 H 0.01 0.15 0.11 -0.55 8.24 7.96 2d1sA1 VAL 367 HA -0.18 0.14 0.49 -0.75 4.13 3.82 2d1sA1 VAL 367 HB -0.03 0.00 -0.06 -0.04 2.12 1.99 2d1sA1 VAL 367 HG13 -0.01 0.07 -0.25 -0.04 0.97 0.74 2d1sA1 VAL 367 HG23 -0.20 -0.00 -0.03 -0.04 0.95 0.67 2d1sA1 VAL 368 H -0.26 0.45 0.23 -0.55 8.24 8.11 2d1sA1 VAL 368 HA -0.80 0.10 0.31 -0.75 4.13 2.97 2d1sA1 VAL 368 HB -0.99 0.04 0.08 -0.04 2.12 1.20 2d1sA1 VAL 368 HG13 -0.35 0.02 -0.23 -0.04 0.97 0.38 2d1sA1 VAL 368 HG23 -0.41 0.05 0.02 -0.04 0.95 0.56 2d1sA1 PRO 369 HA -0.08 0.27 0.44 -0.51 4.44 4.55 2d1sA1 PRO 369 HB2 0.15 -0.05 -0.01 -0.04 2.28 2.33 2d1sA1 PRO 369 HB3 0.03 0.06 -0.18 -0.04 2.02 1.89 2d1sA1 PRO 369 HG2 0.01 -0.08 -0.02 -0.04 2.03 1.90 2d1sA1 PRO 369 HG3 -0.20 0.09 -0.12 -0.04 2.03 1.76 2d1sA1 PRO 369 HD2 -0.54 0.07 0.15 -0.04 3.68 3.32 2d1sA1 PRO 369 HD3 -1.59 0.15 0.14 -0.04 3.65 2.30 2d1sA1 LEU 370 H 0.00 0.39 0.12 -0.55 8.37 8.33 2d1sA1 LEU 370 HA -0.03 0.01 0.34 -0.75 4.35 3.92 2d1sA1 LEU 370 HB2 0.10 0.15 0.15 -0.04 1.64 2.00 2d1sA1 LEU 370 HB3 -0.05 -0.09 0.20 -0.04 1.64 1.65 2d1sA1 LEU 370 HG 0.05 -0.04 -0.41 -0.04 1.64 1.21 2d1sA1 LEU 370 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.84 2d1sA1 LEU 370 HD23 -0.02 0.00 0.04 -0.04 0.89 0.88 2d1sA1 PHE 371 H 0.12 0.45 -0.35 -0.55 8.34 8.02 2d1sA1 PHE 371 HA -0.10 0.21 1.10 -0.75 4.62 5.07 2d1sA1 PHE 371 HB2 -0.12 0.16 0.02 -0.04 3.15 3.17 2d1sA1 PHE 371 HB3 -0.11 -0.04 0.04 -0.04 3.06 2.92 2d1sA1 PHE 371 HD2 -0.04 0.10 -0.09 -0.04 7.28 7.20 2d1sA1 PHE 371 HE2 -0.07 -0.05 -0.19 -0.04 7.38 7.04 2d1sA1 PHE 371 HZ -0.10 -0.07 -0.23 -0.04 7.32 6.87 2d1sA1 LYS 372 H -0.09 0.60 0.50 -0.55 8.42 8.88 2d1sA1 LYS 372 HA 0.07 0.31 0.91 -0.75 4.32 4.85 2d1sA1 LYS 372 HB2 -0.18 -0.09 0.08 -0.04 1.87 1.64 2d1sA1 LYS 372 HB3 0.24 0.01 0.04 -0.04 1.79 2.04 2d1sA1 LYS 372 HG2 0.00 0.04 0.01 -0.04 1.46 1.47 2d1sA1 LYS 372 HG3 -0.13 -0.01 -0.32 -0.04 1.46 0.96 2d1sA1 LYS 372 HD2 -0.20 -0.04 -0.08 -0.04 1.69 1.33 2d1sA1 LYS 372 HD3 0.07 -0.01 -0.09 -0.04 1.68 1.61 2d1sA1 LYS 372 HE2 -0.02 0.02 -0.08 -0.04 2.99 2.87 2d1sA1 LYS 372 HE3 -0.11 0.01 -0.09 -0.04 2.99 2.76 2d1sA1 ALA 373 H 0.17 0.67 0.42 -0.55 8.40 9.11 2d1sA1 ALA 373 HA 0.38 0.25 1.04 -0.75 4.34 5.25 2d1sA1 ALA 373 HB3 -0.17 -0.01 0.02 -0.04 1.41 1.21 2d1sA1 LYS 374 H 0.08 0.64 0.42 -0.55 8.42 9.01 2d1sA1 LYS 374 HA 0.05 0.23 0.63 -0.75 4.32 4.47 2d1sA1 LYS 374 HB2 -0.20 -0.01 0.05 -0.04 1.87 1.66 2d1sA1 LYS 374 HB3 -0.32 0.05 -0.10 -0.04 1.79 1.38 2d1sA1 LYS 374 HG2 -1.13 -0.01 -0.14 -0.04 1.46 0.14 2d1sA1 LYS 374 HG3 -0.45 -0.03 -0.29 -0.04 1.46 0.65 2d1sA1 LYS 374 HD2 -0.54 -0.02 -0.16 -0.04 1.69 0.92 2d1sA1 LYS 374 HD3 -1.13 0.03 -0.14 -0.04 1.68 0.39 2d1sA1 LYS 374 HE2 -2.68 -0.02 -0.17 -0.04 2.99 0.09 2d1sA1 LYS 374 HE3 -0.80 -0.01 -0.16 -0.04 2.99 1.98 2d1sA1 VAL 375 H 0.11 0.31 0.17 -0.55 8.24 8.28 2d1sA1 VAL 375 HA 0.08 0.26 0.69 -0.75 4.13 4.40 2d1sA1 VAL 375 HB 0.18 0.07 0.08 -0.04 2.12 2.41 2d1sA1 VAL 375 HG13 0.08 0.04 -0.26 -0.04 0.97 0.79 2d1sA1 VAL 375 HG23 0.33 -0.04 -0.28 -0.04 0.95 0.92 2d1sA1 ILE 376 H -0.02 0.56 0.14 -0.55 8.25 8.38 2d1sA1 ILE 376 HA -0.05 0.31 0.84 -0.75 4.18 4.53 2d1sA1 ILE 376 HB -0.06 -0.03 -0.33 -0.04 1.89 1.44 2d1sA1 ILE 376 HG12 -0.08 0.14 0.01 -0.04 1.49 1.52 2d1sA1 ILE 376 HG13 -0.01 -0.11 -0.26 -0.04 1.21 0.79 2d1sA1 ILE 376 HG23 -0.22 -0.01 -0.35 -0.04 0.93 0.32 2d1sA1 ILE 376 HD13 -0.04 -0.01 -0.09 -0.04 0.88 0.71 2d1sA1 ASP 377 H -0.02 0.71 0.13 -0.55 8.40 8.67 2d1sA1 ASP 377 HA -0.00 0.12 0.58 -0.75 4.63 4.57 2d1sA1 ASP 377 HB2 -0.01 0.21 0.12 -0.04 2.71 2.98 2d1sA1 ASP 377 HB3 -0.01 -0.24 0.18 -0.04 2.70 2.59 2d1sA1 LEU 378 H 0.01 0.20 0.23 -0.55 8.37 8.27 2d1sA1 LEU 378 HA 0.03 0.10 0.30 -0.75 4.35 4.03 2d1sA1 LEU 378 HB2 0.01 -0.01 0.10 -0.04 1.64 1.70 2d1sA1 LEU 378 HB3 0.02 0.05 0.05 -0.04 1.64 1.73 2d1sA1 LEU 378 HG 0.02 0.03 0.12 -0.04 1.64 1.77 2d1sA1 LEU 378 HD13 0.03 0.01 -0.03 -0.04 0.93 0.90 2d1sA1 LEU 378 HD23 0.04 -0.00 -0.05 -0.04 0.89 0.83 2d1sA1 ASP 379 H 0.01 -0.07 -0.25 -0.55 8.40 7.54 2d1sA1 ASP 379 HA 0.01 0.26 0.83 -0.75 4.63 4.98 2d1sA1 ASP 379 HB2 -0.00 -0.07 0.08 -0.04 2.71 2.68 2d1sA1 ASP 379 HB3 0.00 0.06 -0.00 -0.04 2.70 2.71 2d1sA1 THR 380 H 0.00 -0.04 0.00 -0.55 8.28 7.70 2d1sA1 THR 380 HA 0.00 0.19 0.44 -0.75 4.39 4.28 2d1sA1 THR 380 HB -0.00 0.07 0.10 -0.04 4.32 4.45 2d1sA1 THR 380 HG23 -0.00 0.00 0.03 -0.04 1.22 1.21 2d1sA1 LYS 381 H 0.01 0.33 -0.23 -0.55 8.42 7.98 2d1sA1 LYS 381 HA 0.01 0.11 0.19 -0.75 4.32 3.88 2d1sA1 LYS 381 HB2 0.03 0.12 0.13 -0.04 1.87 2.11 2d1sA1 LYS 381 HB3 0.07 -0.06 0.10 -0.04 1.79 1.86 2d1sA1 LYS 381 HG2 0.03 0.06 -0.62 -0.04 1.46 0.89 2d1sA1 LYS 381 HG3 0.05 -0.03 -0.13 -0.04 1.46 1.31 2d1sA1 LYS 381 HD2 0.14 -0.07 -0.07 -0.04 1.69 1.65 2d1sA1 LYS 381 HD3 0.06 0.09 -0.17 -0.04 1.68 1.61 2d1sA1 LYS 381 HE2 0.04 -0.06 -0.05 -0.04 2.99 2.88 2d1sA1 LYS 381 HE3 0.06 0.00 -0.02 -0.04 2.99 3.00 2d1sA1 LYS 382 H -0.01 -0.09 -0.38 -0.55 8.42 7.38 2d1sA1 LYS 382 HA -0.04 0.15 0.61 -0.75 4.32 4.28 2d1sA1 LYS 382 HB2 -0.02 -0.09 0.03 -0.04 1.87 1.75 2d1sA1 LYS 382 HB3 -0.02 0.08 0.05 -0.04 1.79 1.85 2d1sA1 LYS 382 HG2 -0.01 0.06 -0.05 -0.04 1.46 1.42 2d1sA1 LYS 382 HG3 -0.01 0.00 -0.09 -0.04 1.46 1.32 2d1sA1 LYS 382 HD2 -0.01 -0.05 0.00 -0.04 1.69 1.60 2d1sA1 LYS 382 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 2d1sA1 SER 383 H -0.06 0.09 0.13 -0.55 8.46 8.07 2d1sA1 SER 383 HA -0.07 0.18 0.43 -0.75 4.49 4.27 2d1sA1 SER 383 HB2 -0.06 0.08 0.02 -0.04 3.95 3.95 2d1sA1 SER 383 HB3 -0.13 -0.00 0.05 -0.04 3.93 3.80 2d1sA1 LEU 384 H 0.03 0.48 0.35 -0.55 8.37 8.69 2d1sA1 LEU 384 HA 0.00 0.07 0.90 -0.75 4.35 4.57 2d1sA1 LEU 384 HB2 0.02 0.05 -0.02 -0.04 1.64 1.66 2d1sA1 LEU 384 HB3 -0.03 0.05 -0.02 -0.04 1.64 1.59 2d1sA1 LEU 384 HG -0.01 -0.02 -0.29 -0.04 1.64 1.28 2d1sA1 LEU 384 HD13 -0.00 -0.05 -0.49 -0.04 0.93 0.35 2d1sA1 LEU 384 HD23 -0.02 -0.02 -0.07 -0.04 0.89 0.74 2d1sA1 GLY 385 H -0.01 0.05 0.10 -0.55 8.43 8.02 2d1sA1 GLY 385 HA2 0.11 0.12 0.58 -0.51 4.01 4.31 2d1sA1 GLY 385 HA3 -0.02 0.02 0.34 -0.51 4.01 3.84 2d1sA1 PRO 386 HA -1.13 0.15 0.50 -0.51 4.44 3.45 2d1sA1 PRO 386 HB2 -0.14 -0.10 -0.09 -0.04 2.28 1.91 2d1sA1 PRO 386 HB3 -0.14 0.13 -0.18 -0.04 2.02 1.78 2d1sA1 PRO 386 HG2 -0.07 -0.00 0.02 -0.04 2.03 1.94 2d1sA1 PRO 386 HG3 0.01 0.06 0.02 -0.04 2.03 2.08 2d1sA1 PRO 386 HD2 -0.03 0.03 0.19 -0.04 3.68 3.83 2d1sA1 PRO 386 HD3 0.09 0.20 0.14 -0.04 3.65 4.03 2d1sA1 ASN 387 H -0.25 0.64 0.31 -0.55 8.53 8.69 2d1sA1 ASN 387 HA -0.32 -0.04 0.24 -0.75 4.76 3.89 2d1sA1 ASN 387 HB2 -0.15 0.16 -0.25 -0.04 2.88 2.59 2d1sA1 ASN 387 HB3 -0.23 -0.02 0.14 -0.04 2.79 2.64 2d1sA1 ASN 387 HD21 -0.04 -0.13 0.02 -0.04 7.03 6.84 2d1sA1 ASN 387 HD22 -0.08 0.08 -0.11 -0.04 7.74 7.59 2d1sA1 ARG 388 H -0.20 0.20 -0.20 -0.55 8.46 7.71 2d1sA1 ARG 388 HA -0.14 0.09 0.81 -0.75 4.34 4.35 2d1sA1 ARG 388 HB2 -0.11 0.15 -0.06 -0.04 1.90 1.84 2d1sA1 ARG 388 HB3 -0.07 -0.03 -0.09 -0.04 1.80 1.58 2d1sA1 ARG 388 HG2 -0.13 0.21 -0.50 -0.04 1.67 1.22 2d1sA1 ARG 388 HG3 -0.08 -0.12 -0.12 -0.04 1.67 1.30 2d1sA1 ARG 388 HD2 -0.10 0.06 0.08 -0.04 3.22 3.22 2d1sA1 ARG 388 HD3 -0.08 -0.02 -0.04 -0.04 3.22 3.04 2d1sA1 ARG 389 H -0.08 0.11 0.08 -0.55 8.46 8.02 2d1sA1 ARG 389 HA 0.07 0.32 0.58 -0.75 4.34 4.56 2d1sA1 ARG 389 HB2 -0.03 -0.03 0.12 -0.04 1.90 1.92 2d1sA1 ARG 389 HB3 0.03 -0.01 -0.00 -0.04 1.80 1.77 2d1sA1 ARG 389 HG2 0.13 0.01 -0.17 -0.04 1.67 1.59 2d1sA1 ARG 389 HG3 -0.13 -0.04 -0.16 -0.04 1.67 1.30 2d1sA1 ARG 389 HD2 -0.05 0.01 -0.03 -0.04 3.22 3.11 2d1sA1 ARG 389 HD3 0.03 -0.02 -0.06 -0.04 3.22 3.13 2d1sA1 GLY 390 H 0.07 0.58 0.43 -0.55 8.43 8.97 2d1sA1 GLY 390 HA2 0.03 -0.04 0.44 -0.51 4.01 3.92 2d1sA1 GLY 390 HA3 0.03 0.18 0.30 -0.51 4.01 4.00 2d1sA1 GLU 391 H 0.03 0.56 0.24 -0.55 8.60 8.88 2d1sA1 GLU 391 HA 0.06 0.26 0.85 -0.75 4.29 4.71 2d1sA1 GLU 391 HB2 0.06 -0.02 0.03 -0.04 2.09 2.12 2d1sA1 GLU 391 HB3 0.03 0.01 0.08 -0.04 1.99 2.06 2d1sA1 GLU 391 HG2 0.04 0.14 -0.24 -0.04 2.34 2.24 2d1sA1 GLU 391 HG3 0.08 -0.02 0.04 -0.04 2.34 2.40 2d1sA1 VAL 392 H 0.08 0.49 0.35 -0.55 8.24 8.62 2d1sA1 VAL 392 HA 0.12 0.27 0.72 -0.75 4.13 4.47 2d1sA1 VAL 392 HB 0.13 -0.13 0.10 -0.04 2.12 2.18 2d1sA1 VAL 392 HG13 0.12 0.01 -0.15 -0.04 0.97 0.91 2d1sA1 VAL 392 HG23 0.12 0.01 -0.13 -0.04 0.95 0.91 2d1sA1 CYS 393 H 0.04 0.76 0.46 -0.55 8.50 9.22 2d1sA1 CYS 393 HA 0.09 0.25 1.05 -0.75 4.58 5.21 2d1sA1 CYS 393 HB2 -0.25 -0.06 -0.00 -0.04 2.97 2.61 2d1sA1 CYS 393 HB3 0.06 0.02 -0.08 -0.04 2.97 2.93 2d1sA1 VAL 394 H 0.29 0.54 0.38 -0.55 8.24 8.91 2d1sA1 VAL 394 HA 0.44 0.32 1.16 -0.75 4.13 5.29 2d1sA1 VAL 394 HB 0.33 0.09 0.13 -0.04 2.12 2.62 2d1sA1 VAL 394 HG13 0.09 -0.03 -0.23 -0.04 0.97 0.76 2d1sA1 VAL 394 HG23 0.14 -0.02 -0.08 -0.04 0.95 0.94 2d1sA1 LYS 395 H 0.01 0.65 0.43 -0.55 8.42 8.95 2d1sA1 LYS 395 HA -0.32 0.12 0.90 -0.75 4.32 4.26 2d1sA1 LYS 395 HB2 -1.49 -0.04 -0.23 -0.04 1.87 0.07 2d1sA1 LYS 395 HB3 -1.06 -0.03 0.03 -0.04 1.79 0.69 2d1sA1 LYS 395 HG2 -0.56 -0.02 -0.07 -0.04 1.46 0.77 2d1sA1 LYS 395 HG3 -0.61 0.23 0.07 -0.04 1.46 1.11 2d1sA1 LYS 395 HD2 -0.95 -0.05 -0.10 -0.04 1.69 0.55 2d1sA1 LYS 395 HD3 -0.52 -0.01 -0.06 -0.04 1.68 1.05 2d1sA1 LYS 395 HE2 -0.93 0.05 -0.33 -0.04 2.99 1.74 2d1sA1 LYS 395 HE3 -2.89 -0.12 -0.21 -0.04 2.99 -0.27 2d1sA1 GLY 396 H -0.51 0.28 0.29 -0.55 8.43 7.95 2d1sA1 GLY 396 HA2 -0.69 0.16 0.45 -0.51 4.01 3.43 2d1sA1 GLY 396 HA3 -2.11 0.15 0.62 -0.51 4.01 2.16 2d1sA1 PRO 397 HA -0.16 0.11 0.31 -0.51 4.44 4.19 2d1sA1 PRO 397 HB2 -0.09 0.02 0.06 -0.04 2.28 2.23 2d1sA1 PRO 397 HB3 -0.13 0.00 0.10 -0.04 2.02 1.95 2d1sA1 PRO 397 HG2 -0.05 0.05 0.01 -0.04 2.03 2.00 2d1sA1 PRO 397 HG3 -0.11 0.04 0.09 -0.04 2.03 2.01 2d1sA1 PRO 397 HD2 -0.43 0.20 0.12 -0.04 3.68 3.53 2d1sA1 PRO 397 HD3 -0.35 0.21 0.27 -0.04 3.65 3.74 2d1sA1 MET 398 H 0.21 0.09 -0.50 -0.55 8.47 7.72 2d1sA1 MET 398 HA -0.04 0.11 0.85 -0.75 4.52 4.69 2d1sA1 MET 398 HB2 0.24 0.01 -0.05 -0.04 2.15 2.31 2d1sA1 MET 398 HB3 -0.07 0.04 -0.04 -0.04 2.03 1.92 2d1sA1 MET 398 HG2 -0.10 0.15 0.06 -0.04 2.63 2.70 2d1sA1 MET 398 HG3 0.14 -0.03 -0.15 -0.04 2.56 2.47 2d1sA1 MET 398 HE3 -0.17 0.06 -0.12 -0.04 2.10 1.84 2d1sA1 LEU 399 H -0.00 0.40 -0.01 -0.55 8.37 8.21 2d1sA1 LEU 399 HA 0.01 0.06 0.67 -0.75 4.35 4.33 2d1sA1 LEU 399 HB2 -0.10 0.10 0.23 -0.04 1.64 1.84 2d1sA1 LEU 399 HB3 -0.07 0.12 -0.01 -0.04 1.64 1.64 2d1sA1 LEU 399 HG -0.00 -0.03 0.08 -0.04 1.64 1.65 2d1sA1 LEU 399 HD13 0.10 -0.02 -0.03 -0.04 0.93 0.94 2d1sA1 LEU 399 HD23 -0.09 -0.02 0.14 -0.04 0.89 0.88 2d1sA1 MET 400 H -0.07 0.42 0.31 -0.55 8.47 8.59 2d1sA1 MET 400 HA -0.07 -0.01 0.43 -0.75 4.52 4.12 2d1sA1 MET 400 HB2 -0.10 0.07 0.13 -0.04 2.15 2.20 2d1sA1 MET 400 HB3 -0.10 -0.03 0.15 -0.04 2.03 2.01 2d1sA1 MET 400 HG2 -0.15 0.08 0.11 -0.04 2.63 2.62 2d1sA1 MET 400 HG3 -0.16 0.06 -0.22 -0.04 2.56 2.19 2d1sA1 MET 400 HE3 -0.72 -0.02 -0.05 -0.04 2.10 1.27 2d1sA1 LYS 401 H -0.05 0.40 0.31 -0.55 8.42 8.53 2d1sA1 LYS 401 HA -0.05 0.11 0.62 -0.75 4.32 4.25 2d1sA1 LYS 401 HB2 -0.02 -0.04 0.07 -0.04 1.87 1.84 2d1sA1 LYS 401 HB3 -0.02 -0.01 0.09 -0.04 1.79 1.81 2d1sA1 LYS 401 HG2 -0.01 -0.03 -0.10 -0.04 1.46 1.28 2d1sA1 LYS 401 HG3 -0.02 0.01 0.10 -0.04 1.46 1.51 2d1sA1 LYS 401 HD2 0.00 0.06 -0.02 -0.04 1.69 1.69 2d1sA1 LYS 401 HD3 0.00 -0.06 -0.03 -0.04 1.68 1.55 2d1sA1 LYS 401 HE2 0.00 -0.05 0.01 -0.04 2.99 2.91 2d1sA1 LYS 401 HE3 -0.00 -0.04 0.07 -0.04 2.99 2.97 2d1sA1 GLY 402 H -0.10 0.12 -0.01 -0.55 8.43 7.89 2d1sA1 GLY 402 HA2 -0.19 -0.00 0.27 -0.51 4.01 3.58 2d1sA1 GLY 402 HA3 -0.05 0.18 0.59 -0.51 4.01 4.22 2d1sA1 TYR 403 H -0.08 0.08 0.11 -0.55 8.29 7.85 2d1sA1 TYR 403 HA 0.02 0.26 0.79 -0.75 4.56 4.88 2d1sA1 TYR 403 HB2 0.02 -0.00 0.05 -0.04 3.06 3.08 2d1sA1 TYR 403 HB3 0.03 0.06 0.05 -0.04 2.98 3.07 2d1sA1 TYR 403 HD2 0.03 0.03 -0.22 -0.04 7.15 6.95 2d1sA1 TYR 403 HE2 0.02 0.06 -0.20 -0.04 6.85 6.69 2d1sA1 VAL 404 H 0.16 0.49 0.29 -0.55 8.24 8.63 2d1sA1 VAL 404 HA 0.06 0.07 0.57 -0.75 4.13 4.08 2d1sA1 VAL 404 HB 0.06 -0.11 0.14 -0.04 2.12 2.17 2d1sA1 VAL 404 HG13 0.03 0.06 -0.12 -0.04 0.97 0.90 2d1sA1 VAL 404 HG23 0.06 0.04 -0.05 -0.04 0.95 0.95 2d1sA1 ASN 405 H 0.05 0.18 0.15 -0.55 8.53 8.36 2d1sA1 ASN 405 HA 0.03 -0.00 0.35 -0.75 4.76 4.38 2d1sA1 ASN 405 HB2 0.02 0.04 -0.01 -0.04 2.88 2.88 2d1sA1 ASN 405 HB3 0.02 0.13 -0.14 -0.04 2.79 2.75 2d1sA1 ASN 405 HD21 0.01 -0.03 0.06 -0.04 7.03 7.02 2d1sA1 ASN 405 HD22 0.00 0.06 0.05 -0.04 7.74 7.81 2d1sA1 ASN 406 H 0.08 0.18 -0.46 -0.55 8.53 7.78 2d1sA1 ASN 406 HA 0.04 0.15 0.55 -0.75 4.76 4.74 2d1sA1 ASN 406 HB2 0.03 0.28 -0.21 -0.04 2.88 2.94 2d1sA1 ASN 406 HB3 0.09 -0.12 0.06 -0.04 2.79 2.78 2d1sA1 ASN 406 HD21 -0.06 -0.02 0.02 -0.04 7.03 6.94 2d1sA1 ASN 406 HD22 -0.06 0.08 0.02 -0.04 7.74 7.73 2d1sA1 PRO 407 HA 0.07 0.11 0.42 -0.51 4.44 4.52 2d1sA1 PRO 407 HB2 0.03 0.07 -0.01 -0.04 2.28 2.33 2d1sA1 PRO 407 HB3 0.03 0.09 0.11 -0.04 2.02 2.21 2d1sA1 PRO 407 HG2 0.03 0.01 0.06 -0.04 2.03 2.09 2d1sA1 PRO 407 HG3 0.03 0.11 0.04 -0.04 2.03 2.17 2d1sA1 PRO 407 HD2 0.04 0.20 -0.01 -0.04 3.68 3.86 2d1sA1 PRO 407 HD3 0.04 0.12 -0.01 -0.04 3.65 3.76 2d1sA1 GLU 408 H 0.04 0.15 -0.17 -0.55 8.60 8.08 2d1sA1 GLU 408 HA 0.03 0.13 0.44 -0.75 4.29 4.13 2d1sA1 GLU 408 HB2 0.02 -0.02 0.07 -0.04 2.09 2.11 2d1sA1 GLU 408 HB3 0.02 0.05 -0.04 -0.04 1.99 1.97 2d1sA1 ALA 409 H 0.06 0.13 -0.18 -0.55 8.40 7.86 2d1sA1 ALA 409 HA 0.06 0.08 0.46 -0.75 4.34 4.18 2d1sA1 ALA 409 HB3 -0.10 0.03 0.08 -0.04 1.41 1.38 2d1sA1 THR 410 H 0.22 0.37 -0.16 -0.55 8.28 8.16 2d1sA1 THR 410 HA 0.10 -0.02 0.46 -0.75 4.39 4.18 2d1sA1 THR 410 HB 0.07 0.15 0.21 -0.04 4.32 4.71 2d1sA1 THR 410 HG23 -0.03 0.03 0.01 -0.04 1.22 1.19 2d1sA1 LYS 411 H 0.07 0.49 -0.09 -0.55 8.42 8.33 2d1sA1 LYS 411 HA 0.03 0.16 0.41 -0.75 4.32 4.17 2d1sA1 LYS 411 HB2 0.03 0.00 0.14 -0.04 1.87 2.00 2d1sA1 LYS 411 HB3 0.03 0.06 0.14 -0.04 1.79 1.98 2d1sA1 GLU 412 H 0.06 0.33 -0.27 -0.55 8.60 8.18 2d1sA1 GLU 412 HA -0.01 0.03 0.46 -0.75 4.29 4.02 2d1sA1 GLU 412 HB2 0.06 0.05 0.16 -0.04 2.09 2.31 2d1sA1 GLU 412 HB3 0.03 -0.06 0.02 -0.04 1.99 1.93 2d1sA1 LEU 413 H 0.09 0.35 -0.22 -0.55 8.37 8.04 2d1sA1 LEU 413 HA 0.09 0.07 0.62 -0.75 4.35 4.37 2d1sA1 LEU 413 HB2 0.20 -0.02 0.10 -0.04 1.64 1.88 2d1sA1 LEU 413 HB3 0.08 0.07 0.13 -0.04 1.64 1.87 2d1sA1 LEU 413 HG 0.10 -0.05 -0.05 -0.04 1.64 1.60 2d1sA1 LEU 413 HD13 0.14 -0.01 0.03 -0.04 0.93 1.04 2d1sA1 LEU 413 HD23 0.02 -0.04 -0.06 -0.04 0.89 0.78 2d1sA1 ILE 414 H 0.05 0.65 0.07 -0.55 8.25 8.47 2d1sA1 ILE 414 HA 0.14 0.19 0.89 -0.75 4.18 4.64 2d1sA1 ILE 414 HB 0.01 0.03 0.10 -0.04 1.89 1.99 2d1sA1 ILE 414 HG12 0.04 -0.02 -0.14 -0.04 1.49 1.33 2d1sA1 ILE 414 HG13 0.01 -0.14 -0.21 -0.04 1.21 0.82 2d1sA1 ILE 414 HG23 0.02 0.02 -0.28 -0.04 0.93 0.65 2d1sA1 ILE 414 HD13 -0.06 -0.01 -0.06 -0.04 0.88 0.71 2d1sA1 ASP 415 H 0.23 0.58 0.19 -0.55 8.40 8.85 2d1sA1 ASP 415 HA 0.03 0.28 0.40 -0.75 4.63 4.59 2d1sA1 ASP 415 HB2 0.09 -0.10 0.18 -0.04 2.71 2.84 2d1sA1 ASP 415 HB3 0.01 0.14 0.07 -0.04 2.70 2.88 2d1sA1 GLU 416 H 0.07 0.17 0.17 -0.55 8.60 8.47 2d1sA1 GLU 416 HA 0.04 0.15 0.37 -0.75 4.29 4.10 2d1sA1 GLU 416 HB2 0.06 -0.02 0.10 -0.04 2.09 2.19 2d1sA1 GLU 416 HB3 0.04 0.03 0.11 -0.04 1.99 2.12 2d1sA1 GLU 416 HG2 0.03 0.00 0.06 -0.04 2.34 2.38 2d1sA1 GLU 416 HG3 0.03 0.06 0.06 -0.04 2.34 2.44 2d1sA1 GLU 417 H 0.16 -0.02 -0.39 -0.55 8.60 7.81 2d1sA1 GLU 417 HA 0.09 0.23 0.77 -0.75 4.29 4.63 2d1sA1 GLU 417 HB2 0.38 -0.06 -0.01 -0.04 2.09 2.36 2d1sA1 GLU 417 HB3 0.30 0.05 0.10 -0.04 1.99 2.41 2d1sA1 GLU 417 HG2 0.12 0.06 -0.03 -0.04 2.34 2.44 2d1sA1 GLU 417 HG3 0.11 -0.10 -0.21 -0.04 2.34 2.10 2d1sA1 GLY 418 H 0.08 0.53 -0.32 -0.55 8.43 8.17 2d1sA1 GLY 418 HA2 -0.03 0.10 0.20 -0.51 4.01 3.76 2d1sA1 GLY 418 HA3 -0.13 0.10 0.39 -0.51 4.01 3.86 2d1sA1 TRP 419 H 0.33 -0.07 -0.27 -0.55 7.97 7.41 2d1sA1 TRP 419 HA 0.01 0.25 0.71 -0.75 4.62 4.84 2d1sA1 TRP 419 HB2 0.08 -0.11 -0.01 -0.04 3.23 3.14 2d1sA1 TRP 419 HB3 -0.03 0.03 -0.17 -0.04 3.23 3.01 2d1sA1 TRP 419 HD1 0.03 -0.12 -0.20 -0.04 7.22 6.89 2d1sA1 TRP 419 HE1 -0.00 0.02 -0.10 -0.04 10.20 10.08 2d1sA1 TRP 419 HE3 -0.02 -0.03 -0.48 -0.04 7.59 7.03 2d1sA1 TRP 419 HZ2 -0.01 0.02 -0.13 -0.04 7.44 7.28 2d1sA1 TRP 419 HZ3 -0.00 0.07 -0.38 -0.04 7.13 6.78 2d1sA1 TRP 419 HH2 -0.01 0.02 -0.27 -0.04 7.19 6.89 2d1sA1 LEU 420 H 0.19 0.71 0.40 -0.55 8.37 9.12 2d1sA1 LEU 420 HA 0.21 0.26 0.87 -0.75 4.35 4.94 2d1sA1 LEU 420 HB2 0.07 0.05 0.11 -0.04 1.64 1.83 2d1sA1 LEU 420 HB3 0.13 -0.05 0.18 -0.04 1.64 1.86 2d1sA1 LEU 420 HG 0.10 0.11 -0.10 -0.04 1.64 1.70 2d1sA1 LEU 420 HD13 0.01 -0.03 -0.13 -0.04 0.93 0.74 2d1sA1 LEU 420 HD23 0.09 -0.05 -0.45 -0.04 0.89 0.44 2d1sA1 HIS 421 H 0.34 0.86 0.38 -0.55 8.41 9.45 2d1sA1 HIS 421 HA 0.12 0.07 0.73 -0.75 4.63 4.79 2d1sA1 HIS 421 HB2 0.08 0.16 0.30 -0.04 3.26 3.77 2d1sA1 HIS 421 HB3 0.07 -0.13 0.08 -0.04 3.20 3.18 2d1sA1 HIS 421 HD2 0.15 0.24 -0.06 -0.04 6.97 7.25 2d1sA1 HIS 421 HE1 0.02 0.01 -0.03 -0.04 7.75 7.70 2d1sA1 THR 422 H 0.12 0.63 0.34 -0.55 8.28 8.83 2d1sA1 THR 422 HA 0.11 0.07 0.20 -0.75 4.39 4.02 2d1sA1 THR 422 HB 0.17 -0.07 0.03 -0.04 4.32 4.40 2d1sA1 THR 422 HG23 0.16 0.04 -0.10 -0.04 1.22 1.28 2d1sA1 GLY 423 H 0.13 0.15 -0.20 -0.55 8.43 7.97 2d1sA1 GLY 423 HA2 0.10 0.05 0.31 -0.51 4.01 3.96 2d1sA1 GLY 423 HA3 0.09 0.12 0.68 -0.51 4.01 4.40 2d1sA1 ASP 424 H 0.12 0.12 -0.15 -0.55 8.40 7.95 2d1sA1 ASP 424 HA 0.08 0.06 1.08 -0.75 4.63 5.09 2d1sA1 ASP 424 HB2 0.15 -0.03 0.00 -0.04 2.71 2.80 2d1sA1 ASP 424 HB3 0.06 0.10 -0.02 -0.04 2.70 2.80 2d1sA1 ILE 425 H 0.06 0.52 0.36 -0.55 8.25 8.64 2d1sA1 ILE 425 HA 0.06 0.35 0.96 -0.75 4.18 4.80 2d1sA1 ILE 425 HB 0.05 -0.11 0.11 -0.04 1.89 1.90 2d1sA1 ILE 425 HG12 0.05 -0.11 -0.11 -0.04 1.49 1.28 2d1sA1 ILE 425 HG13 0.04 0.05 -0.09 -0.04 1.21 1.17 2d1sA1 ILE 425 HG23 0.06 0.02 -0.06 -0.04 0.93 0.91 2d1sA1 ILE 425 HD13 0.05 0.02 -0.15 -0.04 0.88 0.76 2d1sA1 GLY 426 H 0.09 0.70 0.46 -0.55 8.43 9.14 2d1sA1 GLY 426 HA2 0.11 0.01 0.52 -0.51 4.01 4.14 2d1sA1 GLY 426 HA3 0.06 0.08 0.56 -0.51 4.01 4.20 2d1sA1 TYR 427 H -0.06 0.53 0.37 -0.55 8.29 8.58 2d1sA1 TYR 427 HA -0.03 0.22 0.57 -0.75 4.56 4.56 2d1sA1 TYR 427 HB2 -0.19 -0.08 0.00 -0.04 3.06 2.76 2d1sA1 TYR 427 HB3 -0.08 0.03 -0.42 -0.04 2.98 2.47 2d1sA1 TYR 427 HD2 -0.12 -0.01 -0.32 -0.04 7.15 6.66 2d1sA1 TYR 427 HE2 -0.34 -0.00 -0.15 -0.04 6.85 6.31 2d1sA1 TYR 428 H -0.35 0.25 0.20 -0.55 8.29 7.84 2d1sA1 TYR 428 HA -0.34 0.34 0.98 -0.75 4.56 4.80 2d1sA1 TYR 428 HB2 -0.65 0.03 -0.17 -0.04 3.06 2.23 2d1sA1 TYR 428 HB3 -2.08 -0.03 -0.16 -0.04 2.98 0.66 2d1sA1 TYR 428 HD2 -0.22 0.04 -0.15 -0.04 7.15 6.78 2d1sA1 TYR 428 HE2 -0.03 0.03 -0.04 -0.04 6.85 6.78 2d1sA1 ASP 429 H 0.18 0.57 0.19 -0.55 8.40 8.80 2d1sA1 ASP 429 HA 0.04 0.14 0.82 -0.75 4.63 4.88 2d1sA1 ASP 429 HB2 0.12 -0.06 0.19 -0.04 2.71 2.91 2d1sA1 ASP 429 HB3 0.23 0.07 0.03 -0.04 2.70 2.99 2d1sA1 GLU 430 H 0.07 0.17 0.16 -0.55 8.60 8.45 2d1sA1 GLU 430 HA 0.08 0.14 0.36 -0.75 4.29 4.12 2d1sA1 GLU 430 HB2 0.06 -0.02 0.10 -0.04 2.09 2.19 2d1sA1 GLU 430 HB3 0.05 0.07 0.07 -0.04 1.99 2.14 2d1sA1 GLU 430 HG2 0.01 -0.07 0.08 -0.04 2.34 2.31 2d1sA1 GLU 430 HG3 0.01 0.02 0.05 -0.04 2.34 2.38 2d1sA1 GLU 431 H 0.16 -0.03 -0.29 -0.55 8.60 7.89 2d1sA1 GLU 431 HA 0.09 0.24 0.72 -0.75 4.29 4.59 2d1sA1 GLU 431 HB2 0.29 -0.08 0.01 -0.04 2.09 2.27 2d1sA1 GLU 431 HB3 0.17 0.10 0.11 -0.04 1.99 2.33 2d1sA1 GLU 431 HG2 0.12 0.06 -0.00 -0.04 2.34 2.48 2d1sA1 GLU 431 HG3 0.09 0.07 -0.07 -0.04 2.34 2.39 2d1sA1 LYS 432 H 0.17 0.43 -0.43 -0.55 8.42 8.03 2d1sA1 LYS 432 HA 0.11 0.07 0.20 -0.75 4.32 3.95 2d1sA1 LYS 432 HB2 0.01 0.16 0.14 -0.04 1.87 2.15 2d1sA1 LYS 432 HB3 0.05 -0.07 0.12 -0.04 1.79 1.86 2d1sA1 LYS 432 HG2 0.06 -0.03 -0.58 -0.04 1.46 0.86 2d1sA1 LYS 432 HG3 0.03 0.01 -0.10 -0.04 1.46 1.36 2d1sA1 LYS 432 HD2 -0.09 -0.03 -0.05 -0.04 1.69 1.48 2d1sA1 LYS 432 HD3 0.13 0.05 -0.10 -0.04 1.68 1.71 2d1sA1 LYS 432 HE2 0.06 0.01 -0.04 -0.04 2.99 2.99 2d1sA1 LYS 432 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.95 2d1sA1 HIS 433 H 0.21 -0.09 -0.37 -0.55 8.41 7.62 2d1sA1 HIS 433 HA 0.08 0.30 0.76 -0.75 4.63 5.02 2d1sA1 HIS 433 HB2 0.11 -0.17 0.03 -0.04 3.26 3.19 2d1sA1 HIS 433 HB3 -0.21 0.02 -0.05 -0.04 3.20 2.92 2d1sA1 HIS 433 HD2 -0.07 -0.06 -0.09 -0.04 6.97 6.70 2d1sA1 HIS 433 HE1 0.03 0.01 -0.19 -0.04 7.75 7.55 2d1sA1 PHE 434 H 0.23 0.80 0.34 -0.55 8.34 9.16 2d1sA1 PHE 434 HA 0.05 0.21 0.93 -0.75 4.62 5.05 2d1sA1 PHE 434 HB2 -0.07 0.09 -0.02 -0.04 3.15 3.10 2d1sA1 PHE 434 HB3 -0.11 -0.08 -0.17 -0.04 3.06 2.66 2d1sA1 PHE 434 HD2 0.00 0.07 -0.11 -0.04 7.28 7.20 2d1sA1 PHE 434 HE2 -0.02 0.02 -0.17 -0.04 7.38 7.18 2d1sA1 PHE 434 HZ -0.19 0.07 -0.19 -0.04 7.32 6.97 2d1sA1 PHE 435 H -0.08 0.76 0.33 -0.55 8.34 8.79 2d1sA1 PHE 435 HA -0.16 0.05 0.87 -0.75 4.62 4.63 2d1sA1 PHE 435 HB2 -1.27 -0.06 0.10 -0.04 3.15 1.88 2d1sA1 PHE 435 HB3 -0.29 0.05 -0.05 -0.04 3.06 2.73 2d1sA1 PHE 435 HD2 -0.33 0.08 -0.20 -0.04 7.28 6.78 2d1sA1 PHE 435 HE2 -0.02 0.03 -0.17 -0.04 7.38 7.18 2d1sA1 PHE 435 HZ -0.03 0.04 -0.15 -0.04 7.32 7.14 2d1sA1 ILE 436 H -0.11 0.21 0.07 -0.55 8.25 7.87 2d1sA1 ILE 436 HA -0.10 0.15 0.91 -0.75 4.18 4.39 2d1sA1 ILE 436 HB -0.21 0.02 0.05 -0.04 1.89 1.71 2d1sA1 ILE 436 HG12 -0.39 -0.03 -0.19 -0.04 1.49 0.85 2d1sA1 ILE 436 HG13 -1.39 -0.00 -0.13 -0.04 1.21 -0.35 2d1sA1 ILE 436 HG23 -0.20 -0.01 -0.18 -0.04 0.93 0.49 2d1sA1 ILE 436 HD13 -0.50 0.02 -0.22 -0.04 0.88 0.14 2d1sA1 VAL 437 H 0.02 0.68 0.35 -0.55 8.24 8.73 2d1sA1 VAL 437 HA 0.05 0.12 0.58 -0.75 4.13 4.13 2d1sA1 VAL 437 HB 0.06 0.04 0.06 -0.04 2.12 2.24 2d1sA1 VAL 437 HG13 0.05 -0.02 -0.13 -0.04 0.97 0.83 2d1sA1 VAL 437 HG23 0.14 0.01 -0.13 -0.04 0.95 0.93 2d1sA1 ASP 438 H 0.03 0.42 0.30 -0.55 8.40 8.61 2d1sA1 ASP 438 HA 0.03 0.09 0.46 -0.75 4.63 4.46 2d1sA1 ASP 438 HB2 0.03 0.04 -0.36 -0.04 2.71 2.39 2d1sA1 ASP 438 HB3 0.03 0.10 -0.08 -0.04 2.70 2.72 2d1sA1 ARG 439 H 0.04 0.14 0.20 -0.55 8.46 8.29 2d1sA1 ARG 439 HA 0.07 0.18 0.88 -0.75 4.34 4.71 2d1sA1 ARG 439 HB2 0.04 -0.03 0.20 -0.04 1.90 2.07 2d1sA1 ARG 439 HB3 0.05 -0.00 0.13 -0.04 1.80 1.94 2d1sA1 ARG 439 HG2 0.07 0.10 0.03 -0.04 1.67 1.83 2d1sA1 ARG 439 HG3 0.06 -0.07 0.04 -0.04 1.67 1.67 2d1sA1 ARG 439 HD2 0.05 0.02 0.06 -0.04 3.22 3.31 2d1sA1 ARG 439 HD3 0.06 0.04 0.04 -0.04 3.22 3.32 2d1sA1 LEU 440 H 0.06 0.74 0.42 -0.55 8.37 9.04 2d1sA1 LEU 440 HA 0.05 0.05 0.42 -0.75 4.35 4.11 2d1sA1 LEU 440 HB2 0.06 0.00 0.00 -0.04 1.64 1.66 2d1sA1 LEU 440 HB3 0.05 -0.02 0.14 -0.04 1.64 1.78 2d1sA1 LEU 440 HG 0.04 0.03 -0.15 -0.04 1.64 1.53 2d1sA1 LEU 440 HD13 0.04 -0.00 -0.00 -0.04 0.93 0.92 2d1sA1 LEU 440 HD23 0.06 0.02 -0.04 -0.04 0.89 0.88 2d1sA1 LYS 441 H 0.04 0.11 -0.09 -0.55 8.42 7.93 2d1sA1 LYS 441 HA 0.03 0.14 0.36 -0.75 4.32 4.09 2d1sA1 LYS 441 HB2 0.03 0.04 0.12 -0.04 1.87 2.01 2d1sA1 LYS 441 HB3 0.04 -0.00 0.12 -0.04 1.79 1.91 2d1sA1 LYS 441 HG2 0.04 -0.09 0.01 -0.04 1.46 1.37 2d1sA1 LYS 441 HG3 0.03 0.03 -0.25 -0.04 1.46 1.23 2d1sA1 LYS 441 HD2 0.02 -0.00 0.03 -0.04 1.69 1.70 2d1sA1 LYS 441 HD3 0.03 0.01 0.05 -0.04 1.68 1.74 2d1sA1 SER 442 H 0.04 0.23 -0.57 -0.55 8.46 7.61 2d1sA1 SER 442 HA 0.02 0.12 0.69 -0.75 4.49 4.57 2d1sA1 SER 442 HB2 0.03 0.06 0.13 -0.04 3.95 4.12 2d1sA1 SER 442 HB3 0.02 -0.02 0.17 -0.04 3.93 4.06 2d1sA1 LEU 443 H 0.03 0.35 -0.19 -0.55 8.37 8.01 2d1sA1 LEU 443 HA 0.03 0.06 0.27 -0.75 4.35 3.96 2d1sA1 LEU 443 HB2 0.04 0.07 0.00 -0.04 1.64 1.71 2d1sA1 LEU 443 HB3 0.04 -0.06 -0.26 -0.04 1.64 1.32 2d1sA1 LEU 443 HG 0.04 0.07 0.08 -0.04 1.64 1.78 2d1sA1 LEU 443 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.86 2d1sA1 LEU 443 HD23 0.04 -0.02 -0.24 -0.04 0.89 0.62 2d1sA1 ILE 444 H 0.04 0.61 0.21 -0.55 8.25 8.56 2d1sA1 ILE 444 HA 0.04 0.10 0.61 -0.75 4.18 4.18 2d1sA1 ILE 444 HB 0.03 -0.04 0.10 -0.04 1.89 1.94 2d1sA1 ILE 444 HG12 0.02 -0.08 -0.21 -0.04 1.49 1.18 2d1sA1 ILE 444 HG13 0.02 0.20 -0.05 -0.04 1.21 1.34 2d1sA1 ILE 444 HG23 0.05 -0.01 -0.42 -0.04 0.93 0.51 2d1sA1 ILE 444 HD13 -0.01 -0.03 -0.24 -0.04 0.88 0.56 2d1sA1 LYS 445 H 0.06 0.17 0.03 -0.55 8.42 8.12 2d1sA1 LYS 445 HA 0.08 0.36 0.54 -0.75 4.32 4.54 2d1sA1 LYS 445 HB2 0.04 -0.07 0.17 -0.04 1.87 1.97 2d1sA1 LYS 445 HB3 0.03 0.09 0.08 -0.04 1.79 1.95 2d1sA1 LYS 445 HG2 0.04 0.02 -0.13 -0.04 1.46 1.34 2d1sA1 LYS 445 HG3 0.04 0.07 -0.05 -0.04 1.46 1.48 2d1sA1 TYR 446 H 0.22 0.30 -0.04 -0.55 8.29 8.21 2d1sA1 TYR 446 HA 0.05 0.27 0.87 -0.75 4.56 4.99 2d1sA1 TYR 446 HB2 0.02 0.02 0.06 -0.04 3.06 3.12 2d1sA1 TYR 446 HB3 0.06 -0.11 0.16 -0.04 2.98 3.05 2d1sA1 TYR 446 HD2 -0.00 0.07 0.09 -0.04 7.15 7.28 2d1sA1 TYR 446 HE2 0.01 -0.09 -0.02 -0.04 6.85 6.71 2d1sA1 LYS 447 H -0.23 0.68 0.39 -0.55 8.42 8.71 2d1sA1 LYS 447 HA -0.17 0.07 0.37 -0.75 4.32 3.83 2d1sA1 LYS 447 HB2 -0.22 0.05 0.14 -0.04 1.87 1.79 2d1sA1 LYS 447 HB3 -0.20 -0.06 0.24 -0.04 1.79 1.73 2d1sA1 LYS 447 HG2 -0.31 0.06 0.10 -0.04 1.46 1.28 2d1sA1 LYS 447 HG3 -1.12 -0.02 -0.05 -0.04 1.46 0.23 2d1sA1 LYS 447 HD2 -0.22 -0.02 -0.02 -0.04 1.69 1.40 2d1sA1 LYS 447 HD3 -0.14 -0.01 0.03 -0.04 1.68 1.52 2d1sA1 LYS 447 HE2 -0.12 0.02 -0.04 -0.04 2.99 2.82 2d1sA1 LYS 447 HE3 -0.16 0.00 -0.03 -0.04 2.99 2.75 2d1sA1 GLY 448 H -0.22 0.04 0.20 -0.55 8.43 7.92 2d1sA1 GLY 448 HA2 -0.09 0.15 0.57 -0.51 4.01 4.12 2d1sA1 GLY 448 HA3 -0.20 -0.07 0.33 -0.51 4.01 3.57 2d1sA1 TYR 449 H 0.07 0.53 -0.12 -0.55 8.29 8.23 2d1sA1 TYR 449 HA 0.01 0.03 0.57 -0.75 4.56 4.42 2d1sA1 TYR 449 HB2 0.13 0.17 0.11 -0.04 3.06 3.43 2d1sA1 TYR 449 HB3 0.06 -0.09 0.00 -0.04 2.98 2.91 2d1sA1 TYR 449 HD2 0.04 0.14 0.04 -0.04 7.15 7.34 2d1sA1 TYR 449 HE2 0.04 -0.00 0.00 -0.04 6.85 6.84 2d1sA1 GLN 450 H 0.16 0.12 -0.00 -0.55 8.47 8.19 2d1sA1 GLN 450 HA 0.08 0.27 0.57 -0.75 4.36 4.54 2d1sA1 GLN 450 HB2 0.05 -0.06 0.10 -0.04 2.15 2.20 2d1sA1 GLN 450 HB3 0.05 -0.04 -0.03 -0.04 2.02 1.96 2d1sA1 GLN 450 HG2 0.04 0.08 -0.17 -0.04 2.40 2.32 2d1sA1 GLN 450 HG3 0.03 0.06 -0.49 -0.04 2.39 1.96 2d1sA1 GLN 450 HE21 0.01 -0.07 -0.06 -0.04 6.97 6.81 2d1sA1 GLN 450 HE22 0.00 0.09 -0.11 -0.04 7.69 7.63 2d1sA1 VAL 451 H 0.09 0.72 0.08 -0.55 8.24 8.58 2d1sA1 VAL 451 HA 0.03 0.10 0.41 -0.75 4.13 3.92 2d1sA1 VAL 451 HB 0.02 -0.01 0.12 -0.04 2.12 2.21 2d1sA1 VAL 451 HG13 -0.04 -0.00 -0.20 -0.04 0.97 0.69 2d1sA1 VAL 451 HG23 0.01 0.04 -0.09 -0.04 0.95 0.87 2d1sA1 PRO 452 HA 0.02 0.19 0.60 -0.51 4.44 4.74 2d1sA1 PRO 452 HB2 0.02 -0.17 0.05 -0.04 2.28 2.13 2d1sA1 PRO 452 HB3 0.03 0.03 -0.03 -0.04 2.02 2.00 2d1sA1 PRO 452 HG2 0.02 0.03 0.06 -0.04 2.03 2.10 2d1sA1 PRO 452 HG3 0.03 0.12 0.04 -0.04 2.03 2.17 2d1sA1 PRO 452 HD2 0.00 0.03 0.20 -0.04 3.68 3.87 2d1sA1 PRO 452 HD3 0.02 0.32 0.33 -0.04 3.65 4.28 2d1sA1 PRO 453 HA -0.01 0.08 0.40 -0.51 4.44 4.40 2d1sA1 PRO 453 HB2 0.01 -0.07 0.12 -0.04 2.28 2.30 2d1sA1 PRO 453 HB3 -0.00 0.11 0.12 -0.04 2.02 2.21 2d1sA1 PRO 453 HG2 0.01 0.04 0.13 -0.04 2.03 2.17 2d1sA1 PRO 453 HG3 0.01 0.07 0.02 -0.04 2.03 2.09 2d1sA1 PRO 453 HD2 0.02 -0.04 0.11 -0.04 3.68 3.73 2d1sA1 PRO 453 HD3 0.02 0.39 0.24 -0.04 3.65 4.26 2d1sA1 ALA 454 H 0.01 0.15 -0.21 -0.55 8.40 7.80 2d1sA1 ALA 454 HA 0.00 0.03 0.32 -0.75 4.34 3.94 2d1sA1 ALA 454 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 2d1sA1 GLU 455 H 0.00 0.33 -0.34 -0.55 8.60 8.04 2d1sA1 GLU 455 HA -0.00 0.05 0.46 -0.75 4.29 4.04 2d1sA1 GLU 455 HB2 -0.01 0.16 0.11 -0.04 2.09 2.31 2d1sA1 GLU 455 HB3 -0.02 0.01 0.02 -0.04 1.99 1.96 2d1sA1 GLU 455 HG2 0.01 0.01 0.02 -0.04 2.34 2.33 2d1sA1 GLU 455 HG3 0.01 -0.07 -0.01 -0.04 2.34 2.24 2d1sA1 LEU 456 H -0.02 0.29 -0.15 -0.55 8.37 7.95 2d1sA1 LEU 456 HA -0.03 0.10 0.53 -0.75 4.35 4.19 2d1sA1 LEU 456 HB2 -0.03 0.06 0.11 -0.04 1.64 1.74 2d1sA1 LEU 456 HB3 -0.03 -0.02 -0.08 -0.04 1.64 1.47 2d1sA1 LEU 456 HG -0.05 -0.08 -0.06 -0.04 1.64 1.41 2d1sA1 LEU 456 HD13 -0.07 0.01 -0.09 -0.04 0.93 0.75 2d1sA1 LEU 456 HD23 -0.07 0.04 -0.04 -0.04 0.89 0.78 2d1sA1 GLU 457 H -0.01 0.65 -0.03 -0.55 8.60 8.67 2d1sA1 GLU 457 HA 0.00 0.00 0.31 -0.75 4.29 3.85 2d1sA1 GLU 457 HB2 -0.00 0.03 0.09 -0.04 2.09 2.17 2d1sA1 GLU 457 HB3 -0.01 0.02 -0.04 -0.04 1.99 1.92 2d1sA1 GLU 457 HG2 -0.01 0.05 -0.21 -0.04 2.34 2.13 2d1sA1 GLU 457 HG3 -0.01 0.01 -0.07 -0.04 2.34 2.24 2d1sA1 SER 458 H -0.00 0.55 -0.29 -0.55 8.46 8.18 2d1sA1 SER 458 HA 0.01 -0.04 0.40 -0.75 4.49 4.10 2d1sA1 SER 458 HB2 -0.00 -0.00 0.12 -0.04 3.95 4.03 2d1sA1 SER 458 HB3 0.00 0.21 0.15 -0.04 3.93 4.25 2d1sA1 VAL 459 H 0.01 0.35 -0.25 -0.55 8.24 7.80 2d1sA1 VAL 459 HA 0.06 0.02 0.36 -0.75 4.13 3.82 2d1sA1 VAL 459 HB -0.03 0.09 0.13 -0.04 2.12 2.27 2d1sA1 VAL 459 HG13 -0.18 -0.00 -0.15 -0.04 0.97 0.59 2d1sA1 VAL 459 HG23 -0.05 0.03 0.01 -0.04 0.95 0.91 2d1sA1 LEU 460 H 0.07 0.52 -0.20 -0.55 8.37 8.21 2d1sA1 LEU 460 HA 0.28 0.01 0.33 -0.75 4.35 4.21 2d1sA1 LEU 460 HB2 0.04 0.05 0.05 -0.04 1.64 1.75 2d1sA1 LEU 460 HB3 0.06 -0.05 -0.11 -0.04 1.64 1.50 2d1sA1 LEU 460 HG 0.05 0.09 -0.05 -0.04 1.64 1.68 2d1sA1 LEU 460 HD13 -0.00 -0.03 -0.22 -0.04 0.93 0.63 2d1sA1 LEU 460 HD23 0.10 -0.01 -0.10 -0.04 0.89 0.83 2d1sA1 LEU 461 H 0.05 0.62 -0.14 -0.55 8.37 8.35 2d1sA1 LEU 461 HA 0.03 0.08 0.20 -0.75 4.35 3.90 2d1sA1 LEU 461 HB2 0.02 0.01 0.09 -0.04 1.64 1.72 2d1sA1 LEU 461 HB3 0.00 -0.03 -0.01 -0.04 1.64 1.56 2d1sA1 LEU 461 HG -0.00 0.09 0.00 -0.04 1.64 1.69 2d1sA1 LEU 461 HD13 -0.03 -0.05 -0.07 -0.04 0.93 0.74 2d1sA1 LEU 461 HD23 -0.07 -0.03 -0.07 -0.04 0.89 0.68 2d1sA1 GLN 462 H 0.10 0.37 -0.41 -0.55 8.47 7.98 2d1sA1 GLN 462 HA 0.05 0.00 0.40 -0.75 4.36 4.06 2d1sA1 GLN 462 HB2 0.14 0.19 0.07 -0.04 2.15 2.52 2d1sA1 GLN 462 HB3 0.09 -0.06 0.00 -0.04 2.02 2.01 2d1sA1 GLN 462 HG2 0.04 -0.07 -0.06 -0.04 2.40 2.27 2d1sA1 GLN 462 HG3 0.05 0.09 -0.00 -0.04 2.39 2.48 2d1sA1 GLN 462 HE21 0.02 -0.03 -0.12 -0.04 6.97 6.80 2d1sA1 GLN 462 HE22 0.03 0.07 -0.38 -0.04 7.69 7.38 2d1sA1 HIS 463 H 0.17 0.41 -0.42 -0.55 8.41 8.02 2d1sA1 HIS 463 HA -0.16 0.08 0.61 -0.75 4.63 4.41 2d1sA1 HIS 463 HB2 -0.52 0.05 0.08 -0.04 3.26 2.84 2d1sA1 HIS 463 HB3 -0.13 0.05 0.12 -0.04 3.20 3.20 2d1sA1 HIS 463 HD2 -1.77 0.04 -0.02 -0.04 6.97 5.17 2d1sA1 HIS 463 HE1 -0.10 0.01 -0.05 -0.04 7.75 7.57 2d1sA1 PRO 464 HA 0.02 0.20 0.34 -0.51 4.44 4.48 2d1sA1 PRO 464 HB2 -0.03 -0.01 0.00 -0.04 2.28 2.20 2d1sA1 PRO 464 HB3 -0.06 0.07 0.10 -0.04 2.02 2.10 2d1sA1 PRO 464 HG2 -0.25 -0.05 0.03 -0.04 2.03 1.73 2d1sA1 PRO 464 HG3 -0.20 0.04 0.07 -0.04 2.03 1.90 2d1sA1 PRO 464 HD2 -1.23 0.00 0.22 -0.04 3.68 2.63 2d1sA1 PRO 464 HD3 -0.31 0.26 0.25 -0.04 3.65 3.81 2d1sA1 SER 465 H 0.64 0.06 -0.39 -0.55 8.46 8.22 2d1sA1 SER 465 HA 0.10 0.20 0.75 -0.75 4.49 4.79 2d1sA1 SER 465 HB2 0.07 0.00 -0.10 -0.04 3.95 3.88 2d1sA1 SER 465 HB3 0.05 -0.08 -0.00 -0.04 3.93 3.85 2d1sA1 ILE 466 H 0.17 0.60 -0.33 -0.55 8.25 8.15 2d1sA1 ILE 466 HA 0.11 0.03 0.84 -0.75 4.18 4.41 2d1sA1 ILE 466 HB 0.09 0.33 0.09 -0.04 1.89 2.36 2d1sA1 ILE 466 HG12 0.03 -0.04 -0.20 -0.04 1.49 1.24 2d1sA1 ILE 466 HG13 -0.13 -0.16 -0.28 -0.04 1.21 0.60 2d1sA1 ILE 466 HG23 0.06 -0.04 -0.36 -0.04 0.93 0.55 2d1sA1 ILE 466 HD13 -0.02 -0.00 -0.07 -0.04 0.88 0.75 2d1sA1 PHE 467 H 0.24 0.40 0.20 -0.55 8.34 8.64 2d1sA1 PHE 467 HA 0.06 0.15 0.58 -0.75 4.62 4.65 2d1sA1 PHE 467 HB2 0.05 -0.06 -0.11 -0.04 3.15 2.98 2d1sA1 PHE 467 HB3 0.05 0.08 -0.12 -0.04 3.06 3.03 2d1sA1 PHE 467 HD2 0.05 0.03 -0.07 -0.04 7.28 7.25 2d1sA1 PHE 467 HE2 0.05 -0.04 -0.05 -0.04 7.38 7.30 2d1sA1 PHE 467 HZ 0.05 -0.06 -0.03 -0.04 7.32 7.24 2d1sA1 ASP 468 H 0.10 0.42 0.19 -0.55 8.40 8.57 2d1sA1 ASP 468 HA -0.17 0.15 0.68 -0.75 4.63 4.54 2d1sA1 ASP 468 HB2 -0.38 0.04 -0.30 -0.04 2.71 2.03 2d1sA1 ASP 468 HB3 0.05 -0.10 -0.08 -0.04 2.70 2.54 2d1sA1 ALA 469 H -0.04 0.30 0.19 -0.55 8.40 8.31 2d1sA1 ALA 469 HA 0.00 0.27 0.74 -0.75 4.34 4.60 2d1sA1 ALA 469 HB3 0.00 0.02 -0.08 -0.04 1.41 1.31 2d1sA1 GLY 470 H -0.02 0.69 0.36 -0.55 8.43 8.91 2d1sA1 GLY 470 HA2 -0.01 0.08 0.67 -0.51 4.01 4.24 2d1sA1 GLY 470 HA3 -0.01 0.01 0.34 -0.51 4.01 3.84 2d1sA1 VAL 471 H -0.01 0.16 0.18 -0.55 8.24 8.02 2d1sA1 VAL 471 HA -0.03 0.37 1.11 -0.75 4.13 4.83 2d1sA1 VAL 471 HB -0.01 -0.11 0.13 -0.04 2.12 2.08 2d1sA1 VAL 471 HG13 -0.03 0.04 -0.06 -0.04 0.97 0.88 2d1sA1 VAL 471 HG23 -0.02 -0.02 -0.26 -0.04 0.95 0.60 2d1sA1 ALA 472 H -0.02 0.62 0.32 -0.55 8.40 8.78 2d1sA1 ALA 472 HA 0.00 0.13 0.45 -0.75 4.34 4.16 2d1sA1 ALA 472 HB3 -0.00 -0.01 -0.01 -0.04 1.41 1.35 2d1sA1 GLY 473 H 0.01 0.16 0.11 -0.55 8.43 8.16 2d1sA1 GLY 473 HA2 0.01 0.23 0.56 -0.51 4.01 4.30 2d1sA1 GLY 473 HA3 0.02 -0.02 0.17 -0.51 4.01 3.67 2d1sA1 VAL 474 H 0.01 0.73 0.29 -0.55 8.24 8.72 2d1sA1 VAL 474 HA 0.01 0.13 0.62 -0.75 4.13 4.14 2d1sA1 VAL 474 HB 0.01 -0.11 0.14 -0.04 2.12 2.12 2d1sA1 VAL 474 HG13 0.01 0.07 -0.09 -0.04 0.97 0.91 2d1sA1 VAL 474 HG23 -0.01 0.05 -0.04 -0.04 0.95 0.91 2d1sA1 PRO 475 HA 0.02 0.23 0.50 -0.51 4.44 4.69 2d1sA1 PRO 475 HB2 0.01 -0.02 0.01 -0.04 2.28 2.25 2d1sA1 PRO 475 HB3 0.01 0.02 0.08 -0.04 2.02 2.10 2d1sA1 PRO 475 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 2d1sA1 PRO 475 HG3 0.01 0.04 0.09 -0.04 2.03 2.13 2d1sA1 PRO 475 HD2 0.01 0.11 0.20 -0.04 3.68 3.95 2d1sA1 PRO 475 HD3 0.01 0.21 0.30 -0.04 3.65 4.12 2d1sA1 ASP 476 H 0.03 0.65 0.12 -0.55 8.40 8.66 2d1sA1 ASP 476 HA 0.02 0.19 0.68 -0.75 4.63 4.78 2d1sA1 ASP 476 HB2 0.05 0.19 -0.34 -0.04 2.71 2.57 2d1sA1 ASP 476 HB3 0.06 -0.11 -0.32 -0.04 2.70 2.29 2d1sA1 PRO 477 HA 0.01 0.12 0.45 -0.51 4.44 4.51 2d1sA1 PRO 477 HB2 0.01 -0.00 0.07 -0.04 2.28 2.32 2d1sA1 PRO 477 HB3 0.01 0.05 0.09 -0.04 2.02 2.12 2d1sA1 PRO 477 HG2 0.01 0.05 0.07 -0.04 2.03 2.12 2d1sA1 PRO 477 HG3 0.01 0.06 0.05 -0.04 2.03 2.11 2d1sA1 PRO 477 HD2 0.02 0.08 0.18 -0.04 3.68 3.92 2d1sA1 PRO 477 HD3 0.01 0.23 0.09 -0.04 3.65 3.94 2d1sA1 VAL 478 H 0.01 0.06 -0.16 -0.55 8.24 7.61 2d1sA1 VAL 478 HA -0.01 0.18 0.46 -0.75 4.13 4.01 2d1sA1 VAL 478 HB 0.02 -0.03 0.07 -0.04 2.12 2.13 2d1sA1 VAL 478 HG13 -0.01 0.01 -0.12 -0.04 0.97 0.81 2d1sA1 VAL 478 HG23 0.01 0.00 -0.01 -0.04 0.95 0.90 2d1sA1 ALA 479 H 0.02 0.02 -0.15 -0.55 8.40 7.74 2d1sA1 ALA 479 HA -0.10 0.17 0.67 -0.75 4.34 4.32 2d1sA1 ALA 479 HB3 -0.03 -0.01 0.02 -0.04 1.41 1.35 2d1sA1 GLY 480 H 0.01 0.35 -0.25 -0.55 8.43 7.98 2d1sA1 GLY 480 HA2 0.01 0.00 0.41 -0.51 4.01 3.92 2d1sA1 GLY 480 HA3 0.01 0.24 0.79 -0.51 4.01 4.54 2d1sA1 GLU 481 H 0.09 0.62 0.01 -0.55 8.60 8.78 2d1sA1 GLU 481 HA 0.06 0.27 0.61 -0.75 4.29 4.47 2d1sA1 GLU 481 HB2 0.08 -0.10 -0.31 -0.04 2.09 1.72 2d1sA1 GLU 481 HB3 0.05 -0.09 -0.25 -0.04 1.99 1.66 2d1sA1 GLU 481 HG2 0.03 0.11 -0.25 -0.04 2.34 2.19 2d1sA1 GLU 481 HG3 0.04 0.04 -0.34 -0.04 2.34 2.04 2d1sA1 LEU 482 H 0.05 0.66 0.15 -0.55 8.37 8.69 2d1sA1 LEU 482 HA 0.06 0.21 0.87 -0.75 4.35 4.73 2d1sA1 LEU 482 HB2 0.01 0.00 -0.02 -0.04 1.64 1.59 2d1sA1 LEU 482 HB3 -0.03 -0.06 -0.19 -0.04 1.64 1.33 2d1sA1 LEU 482 HG 0.08 0.01 -0.29 -0.04 1.64 1.40 2d1sA1 LEU 482 HD13 0.03 0.02 -0.19 -0.04 0.93 0.75 2d1sA1 LEU 482 HD23 0.19 0.00 -0.15 -0.04 0.89 0.89 2d1sA1 PRO 483 HA -0.03 0.13 0.53 -0.51 4.44 4.55 2d1sA1 PRO 483 HB2 -0.11 0.05 -0.05 -0.04 2.28 2.13 2d1sA1 PRO 483 HB3 -0.07 -0.02 -0.02 -0.04 2.02 1.87 2d1sA1 PRO 483 HG2 -0.21 0.19 0.04 -0.04 2.03 2.01 2d1sA1 PRO 483 HG3 -0.08 -0.04 -0.01 -0.04 2.03 1.87 2d1sA1 PRO 483 HD2 -0.29 0.09 0.26 -0.04 3.68 3.71 2d1sA1 PRO 483 HD3 -0.17 0.18 0.19 -0.04 3.65 3.81 2d1sA1 GLY 484 H -0.03 0.67 0.45 -0.55 8.43 8.98 2d1sA1 GLY 484 HA2 -0.06 0.17 0.66 -0.51 4.01 4.28 2d1sA1 GLY 484 HA3 -0.04 0.10 0.20 -0.51 4.01 3.76 2d1sA1 ALA 485 H -0.08 0.69 0.32 -0.55 8.40 8.79 2d1sA1 ALA 485 HA -0.05 0.23 1.18 -0.75 4.34 4.94 2d1sA1 ALA 485 HB3 -0.07 -0.02 -0.10 -0.04 1.41 1.19 2d1sA1 VAL 486 H -0.05 0.72 0.39 -0.55 8.24 8.75 2d1sA1 VAL 486 HA -0.13 0.32 0.94 -0.75 4.13 4.51 2d1sA1 VAL 486 HB -0.03 0.00 0.15 -0.04 2.12 2.20 2d1sA1 VAL 486 HG13 -0.01 -0.02 -0.20 -0.04 0.97 0.70 2d1sA1 VAL 486 HG23 -0.04 0.01 -0.08 -0.04 0.95 0.79 2d1sA1 VAL 487 H -0.15 0.72 0.35 -0.55 8.24 8.62 2d1sA1 VAL 487 HA 0.01 0.22 0.98 -0.75 4.13 4.59 2d1sA1 VAL 487 HB -0.28 -0.01 -0.03 -0.04 2.12 1.76 2d1sA1 VAL 487 HG13 0.19 -0.01 -0.29 -0.04 0.97 0.83 2d1sA1 VAL 487 HG23 -0.08 -0.01 -0.27 -0.04 0.95 0.55 2d1sA1 VAL 488 H 0.10 0.70 0.22 -0.55 8.24 8.71 2d1sA1 VAL 488 HA 0.16 0.30 0.95 -0.75 4.13 4.79 2d1sA1 VAL 488 HB 0.27 -0.15 0.11 -0.04 2.12 2.32 2d1sA1 VAL 488 HG13 0.19 0.06 -0.07 -0.04 0.97 1.11 2d1sA1 VAL 488 HG23 0.13 -0.01 -0.47 -0.04 0.95 0.56 2d1sA1 LEU 489 H 0.15 0.16 0.09 -0.55 8.37 8.23 2d1sA1 LEU 489 HA 0.12 0.14 0.76 -0.75 4.35 4.61 2d1sA1 LEU 489 HB2 0.02 -0.04 0.10 -0.04 1.64 1.68 2d1sA1 LEU 489 HB3 0.01 0.20 0.03 -0.04 1.64 1.84 2d1sA1 LEU 489 HG 0.20 -0.08 -0.06 -0.04 1.64 1.67 2d1sA1 LEU 489 HD13 -0.35 0.03 0.07 -0.04 0.93 0.64 2d1sA1 LEU 489 HD23 0.04 0.00 -0.14 -0.04 0.89 0.75 2d1sA1 GLU 490 H 0.10 0.67 0.15 -0.55 8.60 8.97 2d1sA1 GLU 490 HA 0.05 -0.01 0.54 -0.75 4.29 4.12 2d1sA1 GLU 490 HB2 0.07 -0.01 0.03 -0.04 2.09 2.14 2d1sA1 GLU 490 HB3 0.05 0.03 0.01 -0.04 1.99 2.04 2d1sA1 GLU 490 HG2 0.18 -0.13 -0.54 -0.04 2.34 1.81 2d1sA1 GLU 490 HG3 0.12 0.34 -0.16 -0.04 2.34 2.59 2d1sA1 SER 491 H -0.04 0.07 0.15 -0.55 8.46 8.09 2d1sA1 SER 491 HA -0.02 0.03 0.43 -0.75 4.49 4.17 2d1sA1 SER 491 HB2 -0.06 0.00 0.15 -0.04 3.95 4.00 2d1sA1 SER 491 HB3 -0.03 0.00 0.15 -0.04 3.93 4.00 2d1sA1 GLY 492 H -0.02 0.12 0.19 -0.55 8.43 8.17 2d1sA1 GLY 492 HA2 -0.01 -0.04 0.33 -0.51 4.01 3.78 2d1sA1 GLY 492 HA3 -0.01 0.08 0.44 -0.51 4.01 4.01 2d1sA1 LYS 493 H -0.01 0.48 -0.32 -0.55 8.42 8.02 2d1sA1 LYS 493 HA -0.01 0.14 0.90 -0.75 4.32 4.59 2d1sA1 LYS 493 HB2 0.02 0.09 0.03 -0.04 1.87 1.96 2d1sA1 LYS 493 HB3 0.02 -0.07 0.04 -0.04 1.79 1.73 2d1sA1 ASN 494 H -0.03 0.24 0.16 -0.55 8.53 8.34 2d1sA1 ASN 494 HA -0.13 0.15 0.65 -0.75 4.76 4.68 2d1sA1 ASN 494 HB2 -0.08 0.06 -0.12 -0.04 2.88 2.69 2d1sA1 ASN 494 HB3 -0.07 -0.03 0.00 -0.04 2.79 2.65 2d1sA1 ASN 494 HD21 -0.13 -0.04 -0.22 -0.04 7.03 6.60 2d1sA1 ASN 494 HD22 -0.08 -0.02 -0.21 -0.04 7.74 7.38 2d1sA1 MET 495 H -0.26 0.31 0.12 -0.55 8.47 8.09 2d1sA1 MET 495 HA -0.07 0.10 0.59 -0.75 4.52 4.40 2d1sA1 MET 495 HB2 -0.00 0.01 -0.04 -0.04 2.15 2.07 2d1sA1 MET 495 HB3 -0.01 -0.01 -0.03 -0.04 2.03 1.94 2d1sA1 MET 495 HG2 -0.10 0.07 -0.03 -0.04 2.63 2.54 2d1sA1 MET 495 HG3 -0.09 -0.02 -0.41 -0.04 2.56 2.00 2d1sA1 MET 495 HE3 -0.33 -0.01 -0.21 -0.04 2.10 1.52 2d1sA1 THR 496 H -0.02 0.10 0.10 -0.55 8.28 7.91 2d1sA1 THR 496 HA -0.05 0.24 0.77 -0.75 4.39 4.60 2d1sA1 THR 496 HB 0.04 -0.01 0.18 -0.04 4.32 4.49 2d1sA1 THR 496 HG23 -0.02 0.05 0.03 -0.04 1.22 1.24 2d1sA1 GLU 497 H 0.22 0.22 0.17 -0.55 8.60 8.67 2d1sA1 GLU 497 HA 0.18 0.13 0.47 -0.75 4.29 4.32 2d1sA1 GLU 497 HB2 0.14 0.17 0.20 -0.04 2.09 2.57 2d1sA1 GLU 497 HB3 0.09 -0.05 0.19 -0.04 1.99 2.19 2d1sA1 GLU 497 HG2 0.03 -0.02 -0.23 -0.04 2.34 2.08 2d1sA1 GLU 497 HG3 -0.02 -0.03 0.14 -0.04 2.34 2.39 2d1sA1 LYS 498 H 0.07 0.10 -0.09 -0.55 8.42 7.95 2d1sA1 LYS 498 HA 0.03 0.12 0.42 -0.75 4.32 4.14 2d1sA1 LYS 498 HB2 0.03 0.05 0.09 -0.04 1.87 2.00 2d1sA1 LYS 498 HB3 0.03 -0.04 0.05 -0.04 1.79 1.80 2d1sA1 LYS 498 HG2 0.03 0.01 -0.21 -0.04 1.46 1.24 2d1sA1 LYS 498 HG3 0.02 0.03 0.02 -0.04 1.46 1.50 2d1sA1 LYS 498 HD2 0.02 0.02 -0.00 -0.04 1.69 1.68 2d1sA1 LYS 498 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 2d1sA1 LYS 498 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 2d1sA1 LYS 498 HE3 0.02 0.00 -0.05 -0.04 2.99 2.92 2d1sA1 GLU 499 H 0.06 -0.00 -0.29 -0.55 8.60 7.82 2d1sA1 GLU 499 HA 0.05 0.09 0.42 -0.75 4.29 4.09 2d1sA1 GLU 499 HB2 0.03 -0.08 0.16 -0.04 2.09 2.16 2d1sA1 GLU 499 HB3 0.02 0.10 0.00 -0.04 1.99 2.07 2d1sA1 GLU 499 HG2 0.03 0.09 0.04 -0.04 2.34 2.46 2d1sA1 GLU 499 HG3 0.03 -0.07 0.03 -0.04 2.34 2.29 2d1sA1 VAL 500 H 0.10 0.47 -0.24 -0.55 8.24 8.02 2d1sA1 VAL 500 HA 0.09 0.07 0.40 -0.75 4.13 3.94 2d1sA1 VAL 500 HB 0.06 0.08 0.09 -0.04 2.12 2.31 2d1sA1 VAL 500 HG13 0.03 -0.00 -0.17 -0.04 0.97 0.79 2d1sA1 VAL 500 HG23 0.16 0.03 -0.12 -0.04 0.95 0.98 2d1sA1 MET 501 H 0.05 0.61 -0.05 -0.55 8.47 8.53 2d1sA1 MET 501 HA -0.00 0.00 0.38 -0.75 4.52 4.14 2d1sA1 MET 501 HB2 0.01 0.02 0.15 -0.04 2.15 2.29 2d1sA1 MET 501 HB3 -0.01 -0.03 -0.02 -0.04 2.03 1.92 2d1sA1 MET 501 HG2 -0.03 0.02 0.03 -0.04 2.63 2.61 2d1sA1 MET 501 HG3 -0.00 0.08 0.04 -0.04 2.56 2.63 2d1sA1 MET 501 HE3 -0.02 0.00 -0.09 -0.04 2.10 1.95 2d1sA1 ASP 502 H 0.05 0.69 -0.12 -0.55 8.40 8.46 2d1sA1 ASP 502 HA 0.01 0.01 0.39 -0.75 4.63 4.28 2d1sA1 ASP 502 HB2 0.06 0.07 0.11 -0.04 2.71 2.91 2d1sA1 ASP 502 HB3 0.05 -0.02 -0.04 -0.04 2.70 2.65 2d1sA1 TYR 503 H 0.17 0.49 -0.23 -0.55 8.29 8.17 2d1sA1 TYR 503 HA 0.04 0.02 0.43 -0.75 4.56 4.29 2d1sA1 TYR 503 HB2 0.09 -0.05 0.10 -0.04 3.06 3.15 2d1sA1 TYR 503 HB3 0.02 0.10 0.20 -0.04 2.98 3.26 2d1sA1 TYR 503 HD2 0.07 -0.02 -0.04 -0.04 7.15 7.12 2d1sA1 TYR 503 HE2 0.07 0.03 -0.16 -0.04 6.85 6.75 2d1sA1 VAL 504 H -0.00 0.58 -0.14 -0.55 8.24 8.13 2d1sA1 VAL 504 HA -0.44 0.03 0.32 -0.75 4.13 3.29 2d1sA1 VAL 504 HB -0.06 0.06 0.14 -0.04 2.12 2.21 2d1sA1 VAL 504 HG13 -0.11 -0.02 -0.16 -0.04 0.97 0.65 2d1sA1 VAL 504 HG23 0.00 0.01 -0.06 -0.04 0.95 0.86 2d1sA1 ALA 505 H -0.07 0.59 -0.14 -0.55 8.40 8.23 2d1sA1 ALA 505 HA -0.09 0.01 0.27 -0.75 4.34 3.78 2d1sA1 ALA 505 HB3 -0.04 -0.01 0.08 -0.04 1.41 1.40 2d1sA1 SER 506 H -0.10 0.41 -0.47 -0.55 8.46 7.76 2d1sA1 SER 506 HA -0.04 0.00 0.45 -0.75 4.49 4.15 2d1sA1 SER 506 HB2 -0.01 -0.11 0.11 -0.04 3.95 3.90 2d1sA1 SER 506 HB3 -0.01 0.06 0.12 -0.04 3.93 4.06 2d1sA1 GLN 507 H -0.17 0.49 -0.38 -0.55 8.47 7.86 2d1sA1 GLN 507 HA -0.09 0.14 0.86 -0.75 4.36 4.52 2d1sA1 GLN 507 HB2 -0.29 0.08 0.06 -0.04 2.15 1.96 2d1sA1 GLN 507 HB3 -0.14 -0.11 0.05 -0.04 2.02 1.78 2d1sA1 GLN 507 HG2 -0.31 0.09 -0.18 -0.04 2.40 1.95 2d1sA1 GLN 507 HG3 -0.43 -0.04 -0.08 -0.04 2.39 1.80 2d1sA1 GLN 507 HE21 0.02 -0.05 -0.04 -0.04 6.97 6.86 2d1sA1 GLN 507 HE22 0.02 -0.00 -0.12 -0.04 7.69 7.54 2d1sA1 VAL 508 H -0.11 0.32 -0.00 -0.55 8.24 7.90 2d1sA1 VAL 508 HA -0.08 0.15 0.95 -0.75 4.13 4.40 2d1sA1 VAL 508 HB -0.09 -0.17 0.03 -0.04 2.12 1.84 2d1sA1 VAL 508 HG13 -0.10 0.01 -0.20 -0.04 0.97 0.64 2d1sA1 VAL 508 HG23 -0.11 0.15 -0.35 -0.04 0.95 0.59 2d1sA1 SER 509 H -0.08 0.06 0.09 -0.55 8.46 7.99 2d1sA1 SER 509 HA -0.06 0.14 0.45 -0.75 4.49 4.27 2d1sA1 SER 509 HB2 -0.08 -0.04 0.13 -0.04 3.95 3.93 2d1sA1 SER 509 HB3 -0.06 0.09 0.12 -0.04 3.93 4.04 2d1sA1 ASN 510 H -0.06 0.14 0.16 -0.55 8.53 8.22 2d1sA1 ASN 510 HA -0.07 0.17 0.43 -0.75 4.76 4.53 2d1sA1 ASN 510 HB2 -0.02 0.04 0.16 -0.04 2.88 3.02 2d1sA1 ASN 510 HB3 -0.02 -0.04 0.12 -0.04 2.79 2.81 2d1sA1 ASN 510 HD21 0.00 0.00 0.01 -0.04 7.03 7.00 2d1sA1 ASN 510 HD22 -0.01 0.03 0.04 -0.04 7.74 7.75 2d1sA1 ALA 511 H -0.21 0.04 -0.16 -0.55 8.40 7.52 2d1sA1 ALA 511 HA -0.20 0.10 0.30 -0.75 4.34 3.78 2d1sA1 ALA 511 HB3 -0.93 0.00 0.03 -0.04 1.41 0.47 2d1sA1 LYS 512 H -0.20 0.21 -0.59 -0.55 8.42 7.29 2d1sA1 LYS 512 HA -0.18 0.13 0.51 -0.75 4.32 4.02 2d1sA1 LYS 512 HB2 -0.12 0.06 -0.05 -0.04 1.87 1.71 2d1sA1 LYS 512 HB3 -0.11 -0.01 0.02 -0.04 1.79 1.65 2d1sA1 LYS 512 HG2 -0.10 0.02 -0.10 -0.04 1.46 1.24 2d1sA1 LYS 512 HG3 -0.14 -0.10 -0.11 -0.04 1.46 1.06 2d1sA1 ARG 513 H -0.20 0.38 -0.33 -0.55 8.46 7.75 2d1sA1 ARG 513 HA -0.12 0.02 0.32 -0.75 4.34 3.81 2d1sA1 ARG 513 HB2 -0.16 0.05 0.07 -0.04 1.90 1.82 2d1sA1 ARG 513 HB3 -0.10 -0.07 -0.05 -0.04 1.80 1.54 2d1sA1 ARG 513 HG2 -0.09 -0.03 -0.00 -0.04 1.67 1.51 2d1sA1 ARG 513 HG3 -0.11 0.14 0.08 -0.04 1.67 1.74 2d1sA1 ARG 513 HD2 -0.07 -0.00 0.04 -0.04 3.22 3.15 2d1sA1 ARG 513 HD3 -0.06 -0.05 -0.01 -0.04 3.22 3.06 2d1sA1 LEU 514 H -0.09 0.11 0.06 -0.55 8.37 7.92 2d1sA1 LEU 514 HA -0.10 0.26 0.47 -0.75 4.35 4.22 2d1sA1 LEU 514 HB2 -0.05 -0.07 0.14 -0.04 1.64 1.61 2d1sA1 LEU 514 HB3 -0.06 0.04 0.09 -0.04 1.64 1.67 2d1sA1 LEU 514 HG -0.07 0.04 -0.06 -0.04 1.64 1.51 2d1sA1 LEU 514 HD13 -0.04 -0.01 -0.14 -0.04 0.93 0.71 2d1sA1 LEU 514 HD23 -0.06 -0.01 -0.33 -0.04 0.89 0.45 2d1sA1 ARG 515 H -0.16 0.60 -0.09 -0.55 8.46 8.26 2d1sA1 ARG 515 HA -0.06 -0.00 0.33 -0.75 4.34 3.86 2d1sA1 ARG 515 HB2 -0.16 0.05 0.08 -0.04 1.90 1.83 2d1sA1 ARG 515 HB3 -0.04 -0.03 0.01 -0.04 1.80 1.70 2d1sA1 ARG 515 HG2 -0.06 -0.05 -0.02 -0.04 1.67 1.50 2d1sA1 ARG 515 HG3 -0.17 0.03 -0.09 -0.04 1.67 1.40 2d1sA1 ARG 515 HD2 -0.38 0.07 0.01 -0.04 3.22 2.88 2d1sA1 ARG 515 HD3 0.02 -0.04 -0.01 -0.04 3.22 3.14 2d1sA1 GLY 516 H -0.06 0.68 -0.35 -0.55 8.43 8.15 2d1sA1 GLY 516 HA2 -0.02 0.06 0.45 -0.51 4.01 3.99 2d1sA1 GLY 516 HA3 -0.03 0.02 -0.02 -0.51 4.01 3.47 2d1sA1 GLY 517 H -0.05 0.45 -0.36 -0.55 8.43 7.93 2d1sA1 GLY 517 HA2 -0.04 -0.02 0.30 -0.51 4.01 3.74 2d1sA1 GLY 517 HA3 -0.03 0.12 0.47 -0.51 4.01 4.06 2d1sA1 VAL 518 H -0.07 0.18 0.22 -0.55 8.24 8.02 2d1sA1 VAL 518 HA -0.17 0.35 1.04 -0.75 4.13 4.60 2d1sA1 VAL 518 HB -0.19 -0.15 0.11 -0.04 2.12 1.86 2d1sA1 VAL 518 HG13 -0.62 -0.01 -0.19 -0.04 0.97 0.11 2d1sA1 VAL 518 HG23 -0.08 -0.02 -0.19 -0.04 0.95 0.62 2d1sA1 ARG 519 H -0.24 0.66 0.40 -0.55 8.46 8.74 2d1sA1 ARG 519 HA -0.16 0.12 0.89 -0.75 4.34 4.44 2d1sA1 ARG 519 HB2 -0.09 -0.07 0.04 -0.04 1.90 1.74 2d1sA1 ARG 519 HB3 -0.04 0.04 -0.02 -0.04 1.80 1.74 2d1sA1 ARG 519 HG2 -0.07 -0.06 -0.27 -0.04 1.67 1.24 2d1sA1 ARG 519 HG3 -0.03 0.20 -0.21 -0.04 1.67 1.58 2d1sA1 ARG 519 HD2 0.00 -0.03 0.01 -0.04 3.22 3.16 2d1sA1 ARG 519 HD3 -0.03 0.01 0.09 -0.04 3.22 3.25 2d1sA1 PHE 520 H 0.09 0.19 0.18 -0.55 8.34 8.25 2d1sA1 PHE 520 HA 0.01 0.30 1.00 -0.75 4.62 5.18 2d1sA1 PHE 520 HB2 0.01 -0.02 0.16 -0.04 3.15 3.25 2d1sA1 PHE 520 HB3 0.01 0.04 0.09 -0.04 3.06 3.16 2d1sA1 PHE 520 HD2 0.00 0.03 -0.02 -0.04 7.28 7.25 2d1sA1 PHE 520 HE2 -0.01 -0.11 -0.13 -0.04 7.38 7.09 2d1sA1 PHE 520 HZ -0.02 -0.03 -0.58 -0.04 7.32 6.65 2d1sA1 VAL 521 H 0.13 0.63 0.31 -0.55 8.24 8.77 2d1sA1 VAL 521 HA 0.08 0.19 0.84 -0.75 4.13 4.48 2d1sA1 VAL 521 HB 0.05 -0.12 0.08 -0.04 2.12 2.08 2d1sA1 VAL 521 HG13 0.02 0.02 -0.28 -0.04 0.97 0.68 2d1sA1 VAL 521 HG23 0.05 0.00 -0.46 -0.04 0.95 0.50 2d1sA1 ASP 522 H 0.05 0.14 0.14 -0.55 8.40 8.18 2d1sA1 ASP 522 HA 0.06 0.19 0.80 -0.75 4.63 4.93 2d1sA1 ASP 522 HB2 0.04 -0.01 0.08 -0.04 2.71 2.78 2d1sA1 ASP 522 HB3 0.03 0.00 0.05 -0.04 2.70 2.75 2d1sA1 GLU 523 H 0.06 0.16 -0.06 -0.55 8.60 8.21 2d1sA1 GLU 523 HA 0.10 0.15 0.70 -0.75 4.29 4.49 2d1sA1 GLU 523 HB2 0.05 -0.07 -0.07 -0.04 2.09 1.96 2d1sA1 GLU 523 HB3 0.05 0.06 -0.19 -0.04 1.99 1.87 2d1sA1 GLU 523 HG2 0.09 0.05 0.01 -0.04 2.34 2.45 2d1sA1 GLU 523 HG3 0.06 0.01 -0.31 -0.04 2.34 2.06 2d1sA1 VAL 524 H 0.08 0.14 -0.05 -0.55 8.24 7.86 2d1sA1 VAL 524 HA 0.03 0.15 0.50 -0.75 4.13 4.05 2d1sA1 VAL 524 HB 0.02 -0.03 -0.06 -0.04 2.12 2.01 2d1sA1 VAL 524 HG13 0.01 0.05 -0.33 -0.04 0.97 0.66 2d1sA1 VAL 524 HG23 0.03 -0.00 -0.35 -0.04 0.95 0.59 2d1sA1 PRO 525 HA 0.02 0.05 0.49 -0.51 4.44 4.49 2d1sA1 PRO 525 HB2 0.01 -0.06 0.08 -0.04 2.28 2.27 2d1sA1 PRO 525 HB3 0.01 0.04 0.06 -0.04 2.02 2.09 2d1sA1 PRO 525 HG2 0.01 -0.00 -0.10 -0.04 2.03 1.89 2d1sA1 PRO 525 HG3 0.01 0.10 -0.00 -0.04 2.03 2.09 2d1sA1 PRO 525 HD2 0.01 0.05 0.13 -0.04 3.68 3.82 2d1sA1 PRO 525 HD3 0.02 0.31 0.21 -0.04 3.65 4.14 2d1sA1 LYS 526 H 0.02 0.28 0.26 -0.55 8.42 8.42 2d1sA1 LYS 526 HA 0.01 0.12 0.77 -0.75 4.32 4.47 2d1sA1 LYS 526 HB2 0.02 -0.00 -0.06 -0.04 1.87 1.79 2d1sA1 LYS 526 HB3 0.01 -0.09 -0.16 -0.04 1.79 1.51 2d1sA1 LYS 526 HG2 0.01 -0.02 -0.32 -0.04 1.46 1.09 2d1sA1 LYS 526 HG3 0.01 0.04 -0.68 -0.04 1.46 0.80 2d1sA1 LYS 526 HD2 0.01 -0.05 -0.09 -0.04 1.69 1.52 2d1sA1 LYS 526 HD3 0.00 0.13 -0.08 -0.04 1.68 1.69 2d1sA1 LYS 526 HE2 -0.01 0.03 -0.09 -0.04 2.99 2.88 2d1sA1 LYS 526 HE3 -0.00 -0.06 -0.11 -0.04 2.99 2.78 2d1sA1 GLY 527 H 0.02 0.54 0.15 -0.55 8.43 8.59 2d1sA1 GLY 527 HA2 0.02 0.21 0.77 -0.51 4.01 4.50 2d1sA1 GLY 527 HA3 0.03 -0.09 0.40 -0.51 4.01 3.84 2d1sA1 LEU 528 H 0.04 0.08 0.19 -0.55 8.37 8.14 2d1sA1 LEU 528 HA 0.03 0.17 0.20 -0.75 4.35 4.00 2d1sA1 LEU 528 HB2 0.13 -0.03 0.11 -0.04 1.64 1.80 2d1sA1 LEU 528 HB3 0.12 0.02 0.12 -0.04 1.64 1.86 2d1sA1 LEU 528 HG 0.06 -0.04 0.12 -0.04 1.64 1.73 2d1sA1 LEU 528 HD13 0.20 0.00 -0.01 -0.04 0.93 1.09 2d1sA1 LEU 528 HD23 0.06 0.03 -0.03 -0.04 0.89 0.91 2d1sA1 THR 529 H -0.00 -0.04 -0.29 -0.55 8.28 7.39 2d1sA1 THR 529 HA -0.05 0.31 0.97 -0.75 4.39 4.87 2d1sA1 THR 529 HB 0.05 0.08 0.22 -0.04 4.32 4.64 2d1sA1 THR 529 HG23 -0.53 -0.02 -0.07 -0.04 1.22 0.55 2d1sA1 GLY 530 H 0.01 0.44 -0.23 -0.55 8.43 8.10 2d1sA1 GLY 530 HA2 0.01 0.07 0.21 -0.51 4.01 3.78 2d1sA1 GLY 530 HA3 0.02 0.12 0.20 -0.51 4.01 3.84 2d1sA1 LYS 531 H 0.03 -0.08 -0.25 -0.55 8.42 7.57 2d1sA1 LYS 531 HA 0.02 0.13 0.59 -0.75 4.32 4.31 2d1sA1 LYS 531 HB2 0.04 -0.15 0.05 -0.04 1.87 1.76 2d1sA1 LYS 531 HB3 0.03 0.08 0.09 -0.04 1.79 1.95 2d1sA1 LYS 531 HG2 0.04 0.10 0.10 -0.04 1.46 1.65 2d1sA1 LYS 531 HG3 0.04 -0.08 -0.04 -0.04 1.46 1.35 2d1sA1 LYS 531 HD2 0.05 -0.03 0.06 -0.04 1.69 1.74 2d1sA1 LYS 531 HD3 0.06 0.11 0.08 -0.04 1.68 1.89 2d1sA1 LYS 531 HE2 0.05 -0.02 0.00 -0.04 2.99 2.98 2d1sA1 LYS 531 HE3 0.07 0.01 0.04 -0.04 2.99 3.07 2d1sA1 ILE 532 H 0.02 0.11 0.25 -0.55 8.25 8.08 2d1sA1 ILE 532 HA 0.01 0.18 0.50 -0.75 4.18 4.13 2d1sA1 ILE 532 HB 0.01 -0.05 0.18 -0.04 1.89 2.00 2d1sA1 ILE 532 HG12 0.01 -0.03 0.21 -0.04 1.49 1.64 2d1sA1 ILE 532 HG13 0.00 -0.05 0.15 -0.04 1.21 1.27 2d1sA1 ILE 532 HG23 0.00 0.01 -0.19 -0.04 0.93 0.71 2d1sA1 ILE 532 HD13 0.00 0.03 0.04 -0.04 0.88 0.91 2d1sA1 ASP 533 H 0.01 0.73 0.19 -0.55 8.40 8.78 2d1sA1 ASP 533 HA 0.01 0.11 0.67 -0.75 4.63 4.67 2d1sA1 ASP 533 HB2 0.01 0.01 -0.19 -0.04 2.71 2.49 2d1sA1 ASP 533 HB3 0.01 0.04 0.01 -0.04 2.70 2.72 2d1sA1 GLY 534 H 0.01 0.32 0.11 -0.55 8.43 8.33 2d1sA1 GLY 534 HA2 0.01 0.09 0.26 -0.51 4.01 3.86 2d1sA1 GLY 534 HA3 0.01 0.14 0.33 -0.51 4.01 3.98 2d1sA1 ARG 535 H 0.01 0.10 -0.10 -0.55 8.46 7.91 2d1sA1 ARG 535 HA 0.00 0.13 0.37 -0.75 4.34 4.09 2d1sA1 ARG 535 HB2 0.00 0.04 0.10 -0.04 1.90 2.00 2d1sA1 ARG 535 HB3 0.00 -0.05 0.04 -0.04 1.80 1.75 2d1sA1 ARG 535 HG2 0.00 -0.01 -0.08 -0.04 1.67 1.55 2d1sA1 ARG 535 HG3 -0.00 0.04 0.02 -0.04 1.67 1.69 2d1sA1 ARG 535 HD2 -0.00 0.02 -0.04 -0.04 3.22 3.16 2d1sA1 ARG 535 HD3 -0.01 0.05 -0.01 -0.04 3.22 3.21 2d1sA1 ALA 536 H 0.00 0.06 -0.28 -0.55 8.40 7.64 2d1sA1 ALA 536 HA 0.00 0.08 0.42 -0.75 4.34 4.08 2d1sA1 ALA 536 HB3 0.01 0.03 0.06 -0.04 1.41 1.46 2d1sA1 ILE 537 H 0.00 0.48 -0.12 -0.55 8.25 8.06 2d1sA1 ILE 537 HA -0.01 0.02 0.41 -0.75 4.18 3.85 2d1sA1 ILE 537 HB -0.00 0.09 -0.02 -0.04 1.89 1.91 2d1sA1 ILE 537 HG12 0.00 0.12 0.02 -0.04 1.49 1.59 2d1sA1 ILE 537 HG13 -0.00 -0.06 -0.26 -0.04 1.21 0.85 2d1sA1 ILE 537 HG23 -0.02 -0.01 -0.32 -0.04 0.93 0.54 2d1sA1 ILE 537 HD13 -0.00 0.00 -0.08 -0.04 0.88 0.76 2d1sA1 ARG 538 H -0.00 0.59 -0.14 -0.55 8.46 8.35 2d1sA1 ARG 538 HA -0.00 0.04 0.29 -0.75 4.34 3.91 2d1sA1 ARG 538 HB2 0.00 0.05 0.15 -0.04 1.90 2.06 2d1sA1 ARG 538 HB3 0.00 -0.00 0.02 -0.04 1.80 1.78 2d1sA1 ARG 538 HG2 0.00 0.06 -0.06 -0.04 1.67 1.63 2d1sA1 ARG 538 HG3 0.00 0.08 0.06 -0.04 1.67 1.77 2d1sA1 ARG 538 HD2 0.01 0.05 0.07 -0.04 3.22 3.31 2d1sA1 ARG 538 HD3 0.01 -0.06 0.07 -0.04 3.22 3.19 2d1sA1 GLU 539 H 0.00 0.42 -0.24 -0.55 8.60 8.23 2d1sA1 GLU 539 HA 0.00 0.03 0.42 -0.75 4.29 3.99 2d1sA1 GLU 539 HB2 0.00 0.04 0.13 -0.04 2.09 2.22 2d1sA1 GLU 539 HB3 0.00 0.08 0.13 -0.04 1.99 2.16 2d1sA1 ILE 540 H -0.00 0.44 -0.13 -0.55 8.25 8.00 2d1sA1 ILE 540 HA 0.00 0.00 0.46 -0.75 4.18 3.89 2d1sA1 ILE 540 HB -0.01 0.10 0.14 -0.04 1.89 2.08 2d1sA1 ILE 540 HG12 0.01 -0.04 0.02 -0.04 1.49 1.44 2d1sA1 ILE 540 HG13 0.00 0.05 0.07 -0.04 1.21 1.29 2d1sA1 ILE 540 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.71 2d1sA1 ILE 540 HD13 0.01 -0.04 -0.05 -0.04 0.88 0.75 2d1sA1 LEU 541 H -0.01 0.53 -0.18 -0.55 8.37 8.17 2d1sA1 LEU 541 HA -0.02 0.02 0.32 -0.75 4.35 3.92 2d1sA1 LEU 541 HB2 -0.01 0.05 0.01 -0.04 1.64 1.64 2d1sA1 LEU 541 HB3 -0.02 0.04 -0.06 -0.04 1.64 1.56 2d1sA1 LEU 541 HG -0.03 0.01 -0.17 -0.04 1.64 1.41 2d1sA1 LEU 541 HD13 -0.02 -0.03 -0.36 -0.04 0.93 0.47 2d1sA1 LEU 541 HD23 -0.05 0.02 -0.25 -0.04 0.89 0.57 2d1sA1 LYS 542 H -0.00 0.30 -0.40 -0.55 8.42 7.76 2d1sA1 LYS 542 HA 0.00 -0.00 0.42 -0.75 4.32 3.98 2d1sA1 LYS 542 HB2 0.00 0.08 0.12 -0.04 1.87 2.03 2d1sA1 LYS 542 HB3 0.00 0.10 0.11 -0.04 1.79 1.95 2d1sA1 LYS 542 HG2 0.00 -0.03 -0.07 -0.04 1.46 1.33 2d1sA1 LYS 542 HG3 0.00 -0.03 0.06 -0.04 1.46 1.45 2d1sA1 LYS 542 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 2d1sA1 LYS 542 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 2d1sA1 LYS 542 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.93 2d1sA1 LYS 542 HE3 0.00 -0.00 0.00 -0.04 2.99 2.96 2d1sA1 LYS 543 H 0.00 0.27 -0.22 -0.55 8.42 7.92 2d1sA1 LYS 543 HA 0.01 -0.02 0.53 -0.75 4.32 4.08 2d1sA1 PRO 544 HA 0.01 0.09 0.55 -0.51 4.44 4.58 2d1sA1 PRO 544 HB2 0.01 -0.04 0.01 -0.04 2.28 2.21 2d1sA1 PRO 544 HB3 0.01 -0.02 0.12 -0.04 2.02 2.09 2d1sA1 PRO 544 HG2 0.01 -0.03 0.11 -0.04 2.03 2.07 2d1sA1 PRO 544 HG3 0.01 0.09 0.12 -0.04 2.03 2.21 2d1sA1 PRO 544 HD2 0.01 0.03 0.23 -0.04 3.68 3.91 2d1sA1 PRO 544 HD3 0.01 0.20 0.31 -0.04 3.65 4.12 2d1sA1 VAL 545 H 0.02 0.10 0.10 -0.55 8.24 7.90 2d1sA1 VAL 545 HA 0.03 0.17 0.25 -0.75 4.13 3.83 2d1sA1 VAL 545 HB 0.03 -0.03 0.12 -0.04 2.12 2.20 2d1sA1 VAL 545 HG13 0.06 -0.01 0.11 -0.04 0.97 1.09 2d1sA1 VAL 545 HG23 0.03 0.02 0.12 -0.04 0.95 1.07