============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. PHE 6 1.000 -1.879 30.733 31.209 -99.200 -91.000 TYR 10 0.840 -4.527 30.892 26.885 -99.200 -91.000 PHE 46 1.000 10.575 15.566 31.242 -99.200 -91.000 PHE 58 1.000 9.051 21.472 22.643 -99.200 -91.000 PHE 64 1.000 2.853 16.701 13.592 -99.200 -91.000 PHE 73 1.000 8.278 18.777 26.735 -99.200 -91.000 TRP 79 1.040 18.230 27.177 28.234 -99.200 -91.000 TRP6 79 1.020 16.205 28.398 28.055 -99.200 -91.000 TYR 83 0.840 19.531 31.779 30.684 -99.200 -91.000 PHE 92 1.000 17.687 40.512 33.496 -99.200 -91.000 HIS 93 0.900 13.820 43.323 39.358 -99.200 -91.000 TYR 94 0.840 18.152 44.899 29.693 -99.200 -91.000 PHE 103 1.000 23.360 54.085 23.207 -99.200 -91.000 TYR 104 0.840 20.115 44.833 19.482 -99.200 -91.000 TYR 107 0.840 9.819 49.362 19.200 -99.200 -91.000 TYR 108 0.840 7.529 41.340 22.319 -99.200 -91.000 HIS 109 0.900 2.833 50.212 19.494 -99.200 -91.000 TYR 119 0.840 11.295 41.579 19.095 -99.200 -91.000 PHE 120 1.000 7.293 47.351 15.097 -99.200 -91.000 HIS 129 0.900 32.834 52.195 21.964 -99.200 -91.000 TRP 146 1.040 11.928 39.817 32.516 -99.200 -91.000 TRP6 146 1.020 10.424 41.337 31.513 -99.200 -91.000 TYR 148 0.840 11.987 34.475 22.509 -99.200 -91.000 TYR 154 0.840 2.393 37.772 33.065 -99.200 -91.000 HIS 165 0.900 -7.231 33.758 16.037 -99.200 -91.000 TYR 185 0.840 32.515 40.471 9.973 -99.200 -91.000 TYR 190 0.840 21.390 39.907 21.453 -99.200 -91.000 TYR 196 0.840 21.789 26.318 21.008 -99.200 -91.000 TYR 201 0.840 17.199 25.797 24.760 -99.200 -91.000 TYR 202 0.840 11.696 30.669 24.787 -99.200 -91.000 PHE 209 1.000 12.858 37.616 10.724 -99.200 -91.000 TYR 210 0.840 6.084 41.189 7.079 -99.200 -91.000 PHE 216 1.000 20.790 45.767 -5.957 -99.200 -91.000 PHE 218 1.000 19.962 40.020 3.989 -99.200 -91.000 PHE 222 1.000 13.583 35.975 0.648 -99.200 -91.000 PHE 225 1.000 20.448 32.283 -2.877 -99.200 -91.000 PHE 228 1.000 16.594 27.657 -6.968 -99.200 -91.000 PHE 238 1.000 5.848 38.163 3.595 -99.200 -91.000 TYR 244 0.840 9.479 50.309 5.701 -99.200 -91.000 PHE 261 1.000 9.089 50.722 12.198 -99.200 -91.000 TYR 275 0.840 13.573 53.612 20.003 -99.200 -91.000 TRP 282 1.040 1.197 43.367 26.327 -99.200 -91.000 TRP6 282 1.020 1.188 43.163 23.972 -99.200 -91.000 TYR 287 0.840 -9.474 42.080 24.955 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1auaA1 GLN 4 HA 0.02 -0.15 0.17 -0.75 4.36 3.65 1auaA1 GLN 4 HB2 0.02 0.03 0.11 -0.04 2.15 2.26 1auaA1 GLN 4 HB3 0.02 0.03 0.13 -0.04 2.02 2.16 1auaA1 GLN 4 HG2 0.01 -0.04 0.02 -0.04 2.40 2.36 1auaA1 GLN 4 HG3 0.01 0.00 0.04 -0.04 2.39 2.40 1auaA1 GLN 4 HE21 0.01 0.02 0.00 -0.04 6.97 6.96 1auaA1 GLN 4 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 1auaA1 GLN 5 H 0.03 -0.06 0.14 -0.55 8.47 8.03 1auaA1 GLN 5 HA 0.04 0.31 0.92 -0.75 4.36 4.88 1auaA1 GLN 5 HB2 0.01 -0.05 0.08 -0.04 2.15 2.15 1auaA1 GLN 5 HB3 -0.00 0.03 -0.01 -0.04 2.02 2.00 1auaA1 GLN 5 HG2 0.01 0.07 0.06 -0.04 2.40 2.50 1auaA1 GLN 5 HG3 0.01 0.07 -0.26 -0.04 2.39 2.18 1auaA1 GLN 5 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 1auaA1 GLN 5 HE22 0.01 0.03 -0.03 -0.04 7.69 7.66 1auaA1 GLU 6 H 0.04 0.12 0.21 -0.55 8.60 8.41 1auaA1 GLU 6 HA 0.11 0.23 0.61 -0.75 4.29 4.49 1auaA1 GLU 6 HB2 0.04 0.06 0.15 -0.04 2.09 2.30 1auaA1 GLU 6 HB3 0.05 -0.02 0.15 -0.04 1.99 2.13 1auaA1 GLU 6 HG2 0.10 0.00 -0.14 -0.04 2.34 2.26 1auaA1 GLU 6 HG3 0.12 0.09 0.10 -0.04 2.34 2.61 1auaA1 LYS 7 H 0.04 0.04 0.04 -0.55 8.42 7.99 1auaA1 LYS 7 HA 0.02 0.09 0.40 -0.75 4.32 4.07 1auaA1 LYS 7 HB2 0.02 0.01 0.11 -0.04 1.87 1.96 1auaA1 LYS 7 HB3 0.02 -0.03 0.06 -0.04 1.79 1.80 1auaA1 LYS 7 HG2 0.01 0.03 -0.02 -0.04 1.46 1.43 1auaA1 LYS 7 HG3 0.01 0.06 -0.21 -0.04 1.46 1.28 1auaA1 LYS 7 HD2 -0.01 0.04 -0.02 -0.04 1.69 1.66 1auaA1 LYS 7 HD3 -0.01 -0.01 0.09 -0.04 1.68 1.70 1auaA1 LYS 7 HE2 0.00 0.02 0.00 -0.04 2.99 2.98 1auaA1 LYS 7 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.95 1auaA1 GLU 8 H 0.05 -0.05 -0.52 -0.55 8.60 7.54 1auaA1 GLU 8 HA 0.03 0.07 0.23 -0.75 4.29 3.86 1auaA1 GLU 8 HB2 0.04 -0.04 -0.17 -0.04 2.09 1.88 1auaA1 GLU 8 HB3 0.07 0.10 -0.18 -0.04 1.99 1.94 1auaA1 GLU 8 HG2 0.08 0.03 -0.22 -0.04 2.34 2.19 1auaA1 GLU 8 HG3 0.04 -0.04 -0.03 -0.04 2.34 2.27 1auaA1 PHE 9 H 0.20 0.22 -0.47 -0.55 8.34 7.74 1auaA1 PHE 9 HA 0.06 0.05 0.43 -0.75 4.62 4.40 1auaA1 PHE 9 HB2 0.02 0.06 0.14 -0.04 3.15 3.33 1auaA1 PHE 9 HB3 0.03 -0.00 0.26 -0.04 3.06 3.30 1auaA1 PHE 9 HD2 0.07 -0.09 0.02 -0.04 7.28 7.24 1auaA1 PHE 9 HE2 0.05 0.00 0.03 -0.04 7.38 7.42 1auaA1 PHE 9 HZ -0.08 0.19 0.07 -0.04 7.32 7.45 1auaA1 LEU 10 H 0.05 0.53 -0.00 -0.55 8.37 8.40 1auaA1 LEU 10 HA -0.60 0.07 0.36 -0.75 4.35 3.43 1auaA1 LEU 10 HB2 -0.04 0.06 0.17 -0.04 1.64 1.79 1auaA1 LEU 10 HB3 -0.15 -0.03 -0.03 -0.04 1.64 1.40 1auaA1 LEU 10 HG -0.08 -0.06 0.05 -0.04 1.64 1.52 1auaA1 LEU 10 HD13 0.09 0.03 0.02 -0.04 0.93 1.02 1auaA1 LEU 10 HD23 0.04 -0.05 -0.02 -0.04 0.89 0.82 1auaA1 GLU 11 H -0.12 0.35 -0.34 -0.55 8.60 7.95 1auaA1 GLU 11 HA -0.19 0.19 0.81 -0.75 4.29 4.35 1auaA1 GLU 11 HB2 -0.06 -0.04 0.14 -0.04 2.09 2.10 1auaA1 GLU 11 HB3 -0.07 -0.10 0.02 -0.04 1.99 1.80 1auaA1 GLU 11 HG2 -0.03 0.28 0.04 -0.04 2.34 2.58 1auaA1 GLU 11 HG3 -0.03 0.06 -0.09 -0.04 2.34 2.24 1auaA1 SER 12 H -0.23 0.48 -0.40 -0.55 8.46 7.78 1auaA1 SER 12 HA -0.00 0.07 0.67 -0.75 4.49 4.46 1auaA1 SER 12 HB2 0.07 -0.10 0.18 -0.04 3.95 4.06 1auaA1 SER 12 HB3 0.04 0.09 0.14 -0.04 3.93 4.15 1auaA1 TYR 13 H -0.33 0.27 -0.27 -0.55 8.29 7.41 1auaA1 TYR 13 HA -0.04 0.12 0.49 -0.75 4.56 4.37 1auaA1 TYR 13 HB2 -0.07 0.06 0.07 -0.04 3.06 3.09 1auaA1 TYR 13 HB3 -0.08 0.05 -0.08 -0.04 2.98 2.83 1auaA1 TYR 13 HD2 -0.25 0.11 -0.17 -0.04 7.15 6.79 1auaA1 TYR 13 HE2 -1.07 -0.07 -0.11 -0.04 6.85 5.57 1auaA1 PRO 14 HA -0.00 -0.08 0.35 -0.51 4.44 4.20 1auaA1 PRO 14 HB2 0.08 0.06 -0.44 -0.04 2.28 1.94 1auaA1 PRO 14 HB3 0.05 0.02 -0.10 -0.04 2.02 1.95 1auaA1 PRO 14 HG2 0.03 0.12 -0.22 -0.04 2.03 1.92 1auaA1 PRO 14 HG3 0.04 -0.02 -0.04 -0.04 2.03 1.97 1auaA1 PRO 14 HD2 0.11 0.14 -0.24 -0.04 3.68 3.65 1auaA1 PRO 14 HD3 0.08 0.13 0.06 -0.04 3.65 3.88 1auaA1 GLN 15 H -0.02 0.06 0.14 -0.55 8.47 8.10 1auaA1 GLN 15 HA 0.01 0.27 0.90 -0.75 4.36 4.79 1auaA1 GLN 15 HB2 -0.06 -0.04 0.07 -0.04 2.15 2.08 1auaA1 GLN 15 HB3 -0.05 -0.17 0.17 -0.04 2.02 1.93 1auaA1 GLN 15 HG2 -0.29 0.37 -0.28 -0.04 2.40 2.16 1auaA1 GLN 15 HG3 -0.19 -0.04 0.01 -0.04 2.39 2.12 1auaA1 GLN 15 HE21 -0.11 -0.16 0.01 -0.04 6.97 6.66 1auaA1 GLN 15 HE22 -0.16 0.25 -0.03 -0.04 7.69 7.71 1auaA1 ASN 16 H 0.04 0.17 -0.03 -0.55 8.53 8.17 1auaA1 ASN 16 HA 0.03 0.17 0.85 -0.75 4.76 5.06 1auaA1 ASN 16 HB2 0.03 -0.00 0.12 -0.04 2.88 2.99 1auaA1 ASN 16 HB3 0.02 0.16 0.03 -0.04 2.79 2.96 1auaA1 ASN 16 HD21 0.00 -0.01 -0.05 -0.04 7.03 6.93 1auaA1 ASN 16 HD22 0.01 0.02 0.01 -0.04 7.74 7.74 1auaA1 CYS 17 H 0.04 0.51 0.13 -0.55 8.50 8.63 1auaA1 CYS 17 HA 0.06 -0.07 0.41 -0.75 4.58 4.23 1auaA1 CYS 17 HB2 0.02 0.10 -0.04 -0.04 2.97 3.01 1auaA1 CYS 17 HB3 -0.00 0.07 0.03 -0.04 2.97 3.02 1auaA1 PRO 18 HA -0.09 0.17 0.47 -0.51 4.44 4.48 1auaA1 PRO 18 HB2 -0.15 -0.09 -0.00 -0.04 2.28 2.00 1auaA1 PRO 18 HB3 -0.19 0.06 0.09 -0.04 2.02 1.93 1auaA1 PRO 18 HG2 -0.68 0.07 0.05 -0.04 2.03 1.42 1auaA1 PRO 18 HG3 -1.08 0.14 0.04 -0.04 2.03 1.08 1auaA1 PRO 18 HD2 -0.14 0.04 0.16 -0.04 3.68 3.70 1auaA1 PRO 18 HD3 -0.17 0.05 0.16 -0.04 3.65 3.65 1auaA1 PRO 19 HA -0.01 0.12 0.37 -0.51 4.44 4.41 1auaA1 PRO 19 HB2 -0.01 -0.02 0.03 -0.04 2.28 2.24 1auaA1 PRO 19 HB3 -0.00 0.01 0.08 -0.04 2.02 2.06 1auaA1 PRO 19 HG2 -0.00 0.02 0.09 -0.04 2.03 2.09 1auaA1 PRO 19 HG3 -0.00 0.08 0.10 -0.04 2.03 2.17 1auaA1 PRO 19 HD2 -0.03 0.07 0.18 -0.04 3.68 3.86 1auaA1 PRO 19 HD3 -0.03 0.20 0.24 -0.04 3.65 4.02 1auaA1 ASP 20 H -0.03 0.07 -0.27 -0.55 8.40 7.63 1auaA1 ASP 20 HA -0.00 0.16 0.64 -0.75 4.63 4.68 1auaA1 ASP 20 HB2 -0.00 0.00 0.12 -0.04 2.71 2.79 1auaA1 ASP 20 HB3 -0.01 -0.04 0.03 -0.04 2.70 2.64 1auaA1 ALA 21 H -0.02 0.41 -0.52 -0.55 8.40 7.72 1auaA1 ALA 21 HA -0.00 0.03 0.42 -0.75 4.34 4.03 1auaA1 ALA 21 HB3 -0.01 -0.01 -0.00 -0.04 1.41 1.34 1auaA1 LEU 22 H 0.02 0.05 0.10 -0.55 8.37 7.99 1auaA1 LEU 22 HA 0.02 0.08 0.39 -0.75 4.35 4.08 1auaA1 LEU 22 HB2 0.03 -0.03 0.04 -0.04 1.64 1.63 1auaA1 LEU 22 HB3 0.03 0.04 0.07 -0.04 1.64 1.73 1auaA1 LEU 22 HG 0.02 0.02 0.07 -0.04 1.64 1.71 1auaA1 LEU 22 HD13 0.02 -0.03 0.10 -0.04 0.93 0.99 1auaA1 LEU 22 HD23 0.02 0.01 0.03 -0.04 0.89 0.90 1auaA1 PRO 23 HA 0.03 0.09 0.41 -0.51 4.44 4.46 1auaA1 PRO 23 HB2 0.02 -0.06 0.02 -0.04 2.28 2.22 1auaA1 PRO 23 HB3 0.01 0.06 0.14 -0.04 2.02 2.19 1auaA1 PRO 23 HG2 0.04 0.01 0.08 -0.04 2.03 2.12 1auaA1 PRO 23 HG3 0.02 0.02 0.09 -0.04 2.03 2.11 1auaA1 PRO 23 HD2 0.02 0.05 0.23 -0.04 3.68 3.94 1auaA1 PRO 23 HD3 0.02 0.20 0.19 -0.04 3.65 4.01 1auaA1 GLY 24 H 0.05 0.16 -0.07 -0.55 8.43 8.02 1auaA1 GLY 24 HA2 0.19 -0.15 0.26 -0.51 4.01 3.80 1auaA1 GLY 24 HA3 0.32 0.21 0.62 -0.51 4.01 4.65 1auaA1 THR 25 H 0.07 0.28 -0.33 -0.55 8.28 7.75 1auaA1 THR 25 HA 0.06 0.15 0.50 -0.75 4.39 4.35 1auaA1 THR 25 HB 0.04 -0.02 -0.03 -0.04 4.32 4.27 1auaA1 THR 25 HG23 0.03 0.01 -0.10 -0.04 1.22 1.13 1auaA1 PRO 26 HA 0.04 -0.09 0.39 -0.51 4.44 4.27 1auaA1 PRO 26 HB2 0.04 0.04 0.13 -0.04 2.28 2.45 1auaA1 PRO 26 HB3 0.03 0.04 0.09 -0.04 2.02 2.15 1auaA1 PRO 26 HG2 0.05 0.05 0.04 -0.04 2.03 2.13 1auaA1 PRO 26 HG3 0.05 0.03 -0.11 -0.04 2.03 1.97 1auaA1 PRO 26 HD2 0.05 0.10 0.14 -0.04 3.68 3.92 1auaA1 PRO 26 HD3 0.05 0.21 0.18 -0.04 3.65 4.05 1auaA1 GLY 27 H 0.02 0.07 0.21 -0.55 8.43 8.19 1auaA1 GLY 27 HA2 0.01 -0.00 0.38 -0.51 4.01 3.89 1auaA1 GLY 27 HA3 0.02 0.17 0.66 -0.51 4.01 4.34 1auaA1 ASN 28 H 0.03 0.32 -0.12 -0.55 8.53 8.21 1auaA1 ASN 28 HA 0.01 0.21 0.78 -0.75 4.76 5.00 1auaA1 ASN 28 HB2 0.02 0.08 -0.14 -0.04 2.88 2.80 1auaA1 ASN 28 HB3 0.01 -0.09 0.01 -0.04 2.79 2.68 1auaA1 ASN 28 HD21 -0.00 0.21 -0.21 -0.04 7.03 6.98 1auaA1 ASN 28 HD22 0.01 -0.03 -0.31 -0.04 7.74 7.37 1auaA1 LEU 29 H 0.02 -0.00 0.04 -0.55 8.37 7.88 1auaA1 LEU 29 HA -0.01 -0.04 0.57 -0.75 4.35 4.12 1auaA1 LEU 29 HB2 -0.00 -0.04 -0.14 -0.04 1.64 1.42 1auaA1 LEU 29 HB3 0.07 0.14 -0.15 -0.04 1.64 1.66 1auaA1 LEU 29 HG 0.00 -0.01 -0.18 -0.04 1.64 1.41 1auaA1 LEU 29 HD13 0.05 0.03 -0.17 -0.04 0.93 0.81 1auaA1 LEU 29 HD23 0.03 0.02 0.03 -0.04 0.89 0.92 1auaA1 ASP 30 H -0.07 0.02 0.11 -0.55 8.40 7.91 1auaA1 ASP 30 HA -0.04 0.13 0.58 -0.75 4.63 4.55 1auaA1 ASP 30 HB2 -0.02 0.15 -0.39 -0.04 2.71 2.41 1auaA1 ASP 30 HB3 -0.03 -0.02 0.04 -0.04 2.70 2.64 1auaA1 SER 31 H -0.07 0.22 0.18 -0.55 8.46 8.24 1auaA1 SER 31 HA -0.06 0.11 0.38 -0.75 4.49 4.16 1auaA1 SER 31 HB2 -0.11 -0.01 0.26 -0.04 3.95 4.05 1auaA1 SER 31 HB3 -0.08 0.08 0.15 -0.04 3.93 4.05 1auaA1 ALA 32 H -0.07 0.39 0.48 -0.55 8.40 8.65 1auaA1 ALA 32 HA -0.06 0.02 0.45 -0.75 4.34 3.99 1auaA1 ALA 32 HB3 -0.08 0.07 0.03 -0.04 1.41 1.39 1auaA1 GLN 33 H -0.22 0.25 -1.23 -0.55 8.47 6.73 1auaA1 GLN 33 HA -0.31 0.11 0.42 -0.75 4.36 3.83 1auaA1 GLN 33 HB2 -0.66 0.04 -0.01 -0.04 2.15 1.48 1auaA1 GLN 33 HB3 -1.19 0.15 0.03 -0.04 2.02 0.98 1auaA1 GLN 33 HG2 -0.22 -0.13 -0.38 -0.04 2.40 1.62 1auaA1 GLN 33 HG3 -0.16 -0.05 -0.20 -0.04 2.39 1.94 1auaA1 GLN 33 HE21 -0.23 0.07 -0.08 -0.04 6.97 6.70 1auaA1 GLN 33 HE22 -1.04 0.06 -0.01 -0.04 7.69 6.65 1auaA1 GLU 34 H -0.08 0.17 -0.51 -0.55 8.60 7.64 1auaA1 GLU 34 HA -0.01 0.10 0.35 -0.75 4.29 3.98 1auaA1 GLU 34 HB2 -0.03 0.00 -0.03 -0.04 2.09 1.99 1auaA1 GLU 34 HB3 -0.01 0.05 -0.03 -0.04 1.99 1.96 1auaA1 GLU 34 HG2 -0.02 0.11 -0.23 -0.04 2.34 2.15 1auaA1 GLU 34 HG3 -0.05 -0.09 -0.17 -0.04 2.34 2.00 1auaA1 LYS 35 H -0.04 0.18 -0.28 -0.55 8.42 7.73 1auaA1 LYS 35 HA -0.01 0.11 0.40 -0.75 4.32 4.07 1auaA1 LYS 35 HB2 -0.02 0.07 -0.05 -0.04 1.87 1.83 1auaA1 LYS 35 HB3 -0.01 0.02 0.08 -0.04 1.79 1.83 1auaA1 LYS 35 HG2 -0.04 0.20 0.15 -0.04 1.46 1.72 1auaA1 LYS 35 HG3 -0.03 0.00 0.09 -0.04 1.46 1.48 1auaA1 LYS 35 HD2 -0.02 0.06 0.01 -0.04 1.69 1.70 1auaA1 LYS 35 HD3 -0.02 -0.15 -0.09 -0.04 1.68 1.38 1auaA1 LYS 35 HE2 -0.03 0.03 0.08 -0.04 2.99 3.02 1auaA1 LYS 35 HE3 -0.03 0.05 0.03 -0.04 2.99 3.00 1auaA1 ALA 36 H -0.02 0.12 -0.38 -0.55 8.40 7.57 1auaA1 ALA 36 HA 0.04 0.04 0.37 -0.75 4.34 4.04 1auaA1 ALA 36 HB3 0.10 0.04 0.07 -0.04 1.41 1.58 1auaA1 LEU 37 H 0.06 0.46 -0.30 -0.55 8.37 8.04 1auaA1 LEU 37 HA 0.07 0.01 0.38 -0.75 4.35 4.06 1auaA1 LEU 37 HB2 0.09 0.12 0.14 -0.04 1.64 1.95 1auaA1 LEU 37 HB3 0.03 0.09 0.15 -0.04 1.64 1.87 1auaA1 LEU 37 HG 0.08 0.02 -0.02 -0.04 1.64 1.68 1auaA1 LEU 37 HD13 0.04 -0.02 -0.00 -0.04 0.93 0.90 1auaA1 LEU 37 HD23 0.02 -0.02 -0.12 -0.04 0.89 0.73 1auaA1 ALA 38 H 0.01 0.71 -0.07 -0.55 8.40 8.51 1auaA1 ALA 38 HA -0.01 -0.03 0.46 -0.75 4.34 4.01 1auaA1 ALA 38 HB3 -0.00 -0.00 0.15 -0.04 1.41 1.52 1auaA1 GLU 39 H -0.01 0.31 0.10 -0.55 8.60 8.45 1auaA1 GLU 39 HA -0.01 0.03 0.47 -0.75 4.29 4.02 1auaA1 GLU 39 HB2 0.00 0.36 -0.10 -0.04 2.09 2.31 1auaA1 GLU 39 HB3 0.01 0.14 -0.04 -0.04 1.99 2.06 1auaA1 GLU 39 HG2 -0.00 -0.07 -0.12 -0.04 2.34 2.10 1auaA1 GLU 39 HG3 -0.00 -0.03 0.09 -0.04 2.34 2.35 1auaA1 LEU 40 H -0.01 0.57 0.18 -0.55 8.37 8.57 1auaA1 LEU 40 HA -0.06 0.05 0.50 -0.75 4.35 4.09 1auaA1 LEU 40 HB2 -0.02 0.04 0.18 -0.04 1.64 1.80 1auaA1 LEU 40 HB3 -0.05 0.10 0.24 -0.04 1.64 1.89 1auaA1 LEU 40 HG -0.26 0.01 -0.14 -0.04 1.64 1.20 1auaA1 LEU 40 HD13 -0.14 0.01 -0.04 -0.04 0.93 0.72 1auaA1 LEU 40 HD23 -0.05 -0.01 -0.04 -0.04 0.89 0.76 1auaA1 ARG 41 H -0.05 0.21 0.03 -0.55 8.46 8.09 1auaA1 ARG 41 HA -0.14 0.13 0.40 -0.75 4.34 3.98 1auaA1 ARG 41 HB2 -0.06 0.08 0.07 -0.04 1.90 1.95 1auaA1 ARG 41 HB3 -0.04 -0.07 0.04 -0.04 1.80 1.69 1auaA1 ARG 41 HG2 -0.03 -0.01 -0.20 -0.04 1.67 1.38 1auaA1 ARG 41 HG3 -0.06 0.05 0.02 -0.04 1.67 1.63 1auaA1 ARG 41 HD2 -0.02 -0.04 -0.06 -0.04 3.22 3.06 1auaA1 ARG 41 HD3 -0.02 -0.00 -0.06 -0.04 3.22 3.10 1auaA1 LYS 42 H -0.03 0.05 -0.32 -0.55 8.42 7.56 1auaA1 LYS 42 HA -0.02 0.08 0.41 -0.75 4.32 4.04 1auaA1 LYS 42 HB2 -0.02 0.12 0.14 -0.04 1.87 2.07 1auaA1 LYS 42 HB3 -0.01 0.01 0.01 -0.04 1.79 1.76 1auaA1 LYS 42 HG2 -0.02 -0.12 -0.11 -0.04 1.46 1.18 1auaA1 LYS 42 HG3 -0.01 0.07 -0.04 -0.04 1.46 1.44 1auaA1 LYS 42 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 1auaA1 LYS 42 HD3 -0.01 0.00 -0.03 -0.04 1.68 1.60 1auaA1 LYS 42 HE2 -0.01 0.04 -0.07 -0.04 2.99 2.91 1auaA1 LYS 42 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.91 1auaA1 LEU 43 H -0.03 0.52 -0.04 -0.55 8.37 8.27 1auaA1 LEU 43 HA -0.00 0.02 0.36 -0.75 4.35 3.97 1auaA1 LEU 43 HB2 -0.03 0.11 0.18 -0.04 1.64 1.86 1auaA1 LEU 43 HB3 -0.00 -0.00 -0.03 -0.04 1.64 1.57 1auaA1 LEU 43 HG -0.01 -0.02 0.01 -0.04 1.64 1.59 1auaA1 LEU 43 HD13 0.00 -0.01 0.02 -0.04 0.93 0.91 1auaA1 LEU 43 HD23 -0.01 0.04 0.03 -0.04 0.89 0.92 1auaA1 LEU 44 H -0.06 0.42 -0.26 -0.55 8.37 7.92 1auaA1 LEU 44 HA 0.20 0.02 0.49 -0.75 4.35 4.30 1auaA1 LEU 44 HB2 -0.19 0.09 0.06 -0.04 1.64 1.56 1auaA1 LEU 44 HB3 -0.10 -0.03 0.01 -0.04 1.64 1.47 1auaA1 LEU 44 HG -0.24 0.12 0.11 -0.04 1.64 1.59 1auaA1 LEU 44 HD13 -1.14 -0.02 -0.07 -0.04 0.93 -0.34 1auaA1 LEU 44 HD23 -0.26 -0.02 0.01 -0.04 0.89 0.58 1auaA1 GLU 45 H -0.01 0.38 -0.27 -0.55 8.60 8.16 1auaA1 GLU 45 HA 0.03 0.28 0.52 -0.75 4.29 4.36 1auaA1 GLU 45 HB2 -0.01 0.08 0.22 -0.04 2.09 2.33 1auaA1 GLU 45 HB3 -0.00 -0.08 0.03 -0.04 1.99 1.89 1auaA1 GLU 45 HG2 0.00 0.01 0.04 -0.04 2.34 2.35 1auaA1 GLU 45 HG3 -0.02 0.20 0.08 -0.04 2.34 2.56 1auaA1 ASP 46 H -0.00 0.43 -0.11 -0.55 8.40 8.17 1auaA1 ASP 46 HA -0.02 0.06 0.50 -0.75 4.63 4.41 1auaA1 ASP 46 HB2 -0.01 0.11 0.12 -0.04 2.71 2.89 1auaA1 ASP 46 HB3 -0.01 -0.06 0.05 -0.04 2.70 2.64 1auaA1 ALA 47 H 0.01 0.31 -0.25 -0.55 8.40 7.93 1auaA1 ALA 47 HA -0.08 0.05 0.47 -0.75 4.34 4.03 1auaA1 ALA 47 HB3 0.04 -0.01 0.15 -0.04 1.41 1.55 1auaA1 GLY 48 H -0.09 0.27 -0.92 -0.55 8.43 7.14 1auaA1 GLY 48 HA2 -0.11 0.01 0.24 -0.51 4.01 3.64 1auaA1 GLY 48 HA3 -0.25 0.08 0.61 -0.51 4.01 3.93 1auaA1 PHE 49 H -0.17 0.29 -0.19 -0.55 8.34 7.71 1auaA1 PHE 49 HA 0.02 -0.04 0.48 -0.75 4.62 4.33 1auaA1 PHE 49 HB2 -0.04 0.12 -0.00 -0.04 3.15 3.19 1auaA1 PHE 49 HB3 0.06 -0.01 -0.06 -0.04 3.06 3.01 1auaA1 PHE 49 HD2 0.02 -0.03 0.04 -0.04 7.28 7.27 1auaA1 PHE 49 HE2 0.04 -0.03 0.00 -0.04 7.38 7.34 1auaA1 PHE 49 HZ 0.05 -0.04 0.03 -0.04 7.32 7.32 1auaA1 ILE 50 H 0.17 -0.04 0.21 -0.55 8.25 8.04 1auaA1 ILE 50 HA 0.06 0.25 0.98 -0.75 4.18 4.72 1auaA1 ILE 50 HB 0.03 -0.05 0.04 -0.04 1.89 1.87 1auaA1 ILE 50 HG12 0.06 0.01 0.15 -0.04 1.49 1.68 1auaA1 ILE 50 HG13 0.05 -0.05 0.01 -0.04 1.21 1.19 1auaA1 ILE 50 HG23 0.02 0.06 -0.12 -0.04 0.93 0.85 1auaA1 ILE 50 HD13 0.02 0.00 0.01 -0.04 0.88 0.87 1auaA1 GLU 51 H 0.11 0.01 0.15 -0.55 8.60 8.33 1auaA1 GLU 51 HA 0.06 0.13 0.75 -0.75 4.29 4.47 1auaA1 GLU 51 HB2 0.06 0.05 0.05 -0.04 2.09 2.22 1auaA1 GLU 51 HB3 0.05 -0.04 0.13 -0.04 1.99 2.08 1auaA1 GLU 51 HG2 0.03 -0.01 0.01 -0.04 2.34 2.33 1auaA1 GLU 51 HG3 0.04 -0.05 0.00 -0.04 2.34 2.30 1auaA1 ARG 52 H 0.07 0.11 0.15 -0.55 8.46 8.24 1auaA1 ARG 52 HA 0.11 -0.03 0.36 -0.75 4.34 4.02 1auaA1 ARG 52 HB2 0.15 0.15 -0.10 -0.04 1.90 2.06 1auaA1 ARG 52 HB3 0.15 0.03 0.18 -0.04 1.80 2.11 1auaA1 ARG 52 HG2 0.06 0.03 0.05 -0.04 1.67 1.77 1auaA1 ARG 52 HG3 0.04 -0.10 -0.05 -0.04 1.67 1.52 1auaA1 ARG 52 HD2 -0.06 0.05 -0.01 -0.04 3.22 3.16 1auaA1 ARG 52 HD3 -0.01 0.04 -0.02 -0.04 3.22 3.19 1auaA1 LEU 53 H 0.06 0.05 -0.15 -0.55 8.37 7.78 1auaA1 LEU 53 HA -0.06 0.23 0.79 -0.75 4.35 4.55 1auaA1 LEU 53 HB2 0.00 0.01 -0.10 -0.04 1.64 1.51 1auaA1 LEU 53 HB3 -0.05 -0.05 0.05 -0.04 1.64 1.55 1auaA1 LEU 53 HG 0.02 0.16 -0.67 -0.04 1.64 1.10 1auaA1 LEU 53 HD13 0.01 0.05 -0.26 -0.04 0.93 0.69 1auaA1 LEU 53 HD23 -0.31 0.01 -0.14 -0.04 0.89 0.40 1auaA1 ASP 54 H 0.07 -0.01 -0.09 -0.55 8.40 7.82 1auaA1 ASP 54 HA 0.02 0.13 0.40 -0.75 4.63 4.43 1auaA1 ASP 54 HB2 0.03 0.02 0.09 -0.04 2.71 2.81 1auaA1 ASP 54 HB3 0.05 0.06 0.09 -0.04 2.70 2.85 1auaA1 ASP 55 H 0.02 0.18 0.14 -0.55 8.40 8.19 1auaA1 ASP 55 HA 0.04 0.07 0.34 -0.75 4.63 4.32 1auaA1 ASP 55 HB2 0.02 0.03 0.17 -0.04 2.71 2.89 1auaA1 ASP 55 HB3 0.03 0.01 0.03 -0.04 2.70 2.73 1auaA1 SER 56 H 0.05 0.10 -0.15 -0.55 8.46 7.92 1auaA1 SER 56 HA 0.06 0.07 0.32 -0.75 4.49 4.18 1auaA1 SER 56 HB2 0.07 0.06 0.06 -0.04 3.95 4.10 1auaA1 SER 56 HB3 0.09 -0.06 0.03 -0.04 3.93 3.94 1auaA1 THR 57 H 0.11 0.03 -0.35 -0.55 8.28 7.52 1auaA1 THR 57 HA 0.18 0.14 0.32 -0.75 4.39 4.26 1auaA1 THR 57 HB 0.17 -0.01 -0.07 -0.04 4.32 4.37 1auaA1 THR 57 HG23 0.40 0.04 -0.13 -0.04 1.22 1.49 1auaA1 LEU 58 H 0.12 0.39 -0.10 -0.55 8.37 8.23 1auaA1 LEU 58 HA 0.21 0.05 0.35 -0.75 4.35 4.20 1auaA1 LEU 58 HB2 0.02 0.03 -0.01 -0.04 1.64 1.65 1auaA1 LEU 58 HB3 -0.03 -0.07 0.02 -0.04 1.64 1.51 1auaA1 LEU 58 HG -0.01 0.10 -0.14 -0.04 1.64 1.55 1auaA1 LEU 58 HD13 -0.15 -0.03 -0.08 -0.04 0.93 0.64 1auaA1 LEU 58 HD23 -0.34 0.01 -0.02 -0.04 0.89 0.50 1auaA1 LEU 59 H 0.09 0.53 -0.37 -0.55 8.37 8.07 1auaA1 LEU 59 HA 0.06 -0.06 0.38 -0.75 4.35 3.97 1auaA1 LEU 59 HB2 0.07 0.21 0.11 -0.04 1.64 1.99 1auaA1 LEU 59 HB3 0.07 0.10 -0.01 -0.04 1.64 1.75 1auaA1 LEU 59 HG 0.09 -0.04 0.03 -0.04 1.64 1.68 1auaA1 LEU 59 HD13 0.08 -0.02 -0.19 -0.04 0.93 0.76 1auaA1 LEU 59 HD23 0.24 0.03 -0.01 -0.04 0.89 1.11 1auaA1 ARG 60 H 0.06 0.54 -0.20 -0.55 8.46 8.30 1auaA1 ARG 60 HA -0.09 0.03 0.51 -0.75 4.34 4.04 1auaA1 ARG 60 HB2 -0.08 0.14 0.10 -0.04 1.90 2.01 1auaA1 ARG 60 HB3 -0.18 0.04 -0.10 -0.04 1.80 1.52 1auaA1 ARG 60 HG2 -0.03 -0.10 0.00 -0.04 1.67 1.50 1auaA1 ARG 60 HG3 0.02 0.34 0.12 -0.04 1.67 2.10 1auaA1 ARG 60 HD2 -0.04 0.10 -0.11 -0.04 3.22 3.14 1auaA1 ARG 60 HD3 0.01 -0.09 -0.08 -0.04 3.22 3.03 1auaA1 PHE 61 H 0.21 0.38 -0.23 -0.55 8.34 8.15 1auaA1 PHE 61 HA -0.07 0.08 0.47 -0.75 4.62 4.35 1auaA1 PHE 61 HB2 0.05 0.07 0.14 -0.04 3.15 3.37 1auaA1 PHE 61 HB3 0.02 -0.07 -0.02 -0.04 3.06 2.95 1auaA1 PHE 61 HD2 0.04 0.08 -0.13 -0.04 7.28 7.23 1auaA1 PHE 61 HE2 -0.13 0.06 -0.14 -0.04 7.38 7.13 1auaA1 PHE 61 HZ -0.32 0.03 -0.04 -0.04 7.32 6.95 1auaA1 LEU 62 H -0.01 0.62 -0.11 -0.55 8.37 8.33 1auaA1 LEU 62 HA -0.14 -0.03 0.37 -0.75 4.35 3.80 1auaA1 LEU 62 HB2 -0.27 0.16 0.11 -0.04 1.64 1.59 1auaA1 LEU 62 HB3 -0.68 -0.09 -0.07 -0.04 1.64 0.76 1auaA1 LEU 62 HG 0.03 0.14 -0.05 -0.04 1.64 1.71 1auaA1 LEU 62 HD13 0.24 -0.01 -0.22 -0.04 0.93 0.90 1auaA1 LEU 62 HD23 0.09 -0.01 -0.19 -0.04 0.89 0.74 1auaA1 ARG 63 H -0.31 0.49 -0.35 -0.55 8.46 7.73 1auaA1 ARG 63 HA -0.54 -0.01 0.36 -0.75 4.34 3.40 1auaA1 ARG 63 HB2 -0.18 0.20 0.19 -0.04 1.90 2.06 1auaA1 ARG 63 HB3 -0.14 -0.02 -0.08 -0.04 1.80 1.52 1auaA1 ARG 63 HG2 -0.06 -0.06 -0.01 -0.04 1.67 1.51 1auaA1 ARG 63 HG3 -0.17 -0.02 -0.04 -0.04 1.67 1.41 1auaA1 ARG 63 HD2 -0.03 -0.03 -0.10 -0.04 3.22 3.03 1auaA1 ARG 63 HD3 0.05 0.06 -0.21 -0.04 3.22 3.07 1auaA1 ALA 64 H -0.19 0.42 -0.32 -0.55 8.40 7.76 1auaA1 ALA 64 HA -0.13 0.04 0.49 -0.75 4.34 3.98 1auaA1 ALA 64 HB3 -0.19 0.03 0.08 -0.04 1.41 1.29 1auaA1 ARG 65 H -0.14 0.25 -0.55 -0.55 8.46 7.47 1auaA1 ARG 65 HA -0.06 0.22 0.87 -0.75 4.34 4.62 1auaA1 ARG 65 HB2 -0.03 0.09 0.06 -0.04 1.90 1.98 1auaA1 ARG 65 HB3 -0.02 -0.14 0.17 -0.04 1.80 1.77 1auaA1 ARG 65 HG2 -0.04 0.05 -0.23 -0.04 1.67 1.42 1auaA1 ARG 65 HG3 0.00 0.00 -0.18 -0.04 1.67 1.45 1auaA1 ARG 65 HD2 -0.02 -0.11 0.02 -0.04 3.22 3.06 1auaA1 ARG 65 HD3 -0.05 0.16 -0.02 -0.04 3.22 3.28 1auaA1 LYS 66 H -0.08 0.36 -0.41 -0.55 8.42 7.73 1auaA1 LYS 66 HA 0.01 0.10 0.27 -0.75 4.32 3.94 1auaA1 LYS 66 HB2 0.02 0.02 -0.14 -0.04 1.87 1.74 1auaA1 LYS 66 HB3 0.05 -0.02 0.15 -0.04 1.79 1.93 1auaA1 LYS 66 HG2 -0.02 -0.00 -0.17 -0.04 1.46 1.23 1auaA1 LYS 66 HG3 0.00 -0.03 -0.04 -0.04 1.46 1.35 1auaA1 LYS 66 HD2 0.01 -0.04 0.03 -0.04 1.69 1.66 1auaA1 LYS 66 HD3 -0.01 0.12 0.05 -0.04 1.68 1.80 1auaA1 LYS 66 HE2 -0.03 0.09 0.01 -0.04 2.99 3.01 1auaA1 LYS 66 HE3 -0.02 -0.06 0.01 -0.04 2.99 2.88 1auaA1 PHE 67 H -0.18 0.59 -0.45 -0.55 8.34 7.75 1auaA1 PHE 67 HA 0.01 -0.03 0.19 -0.75 4.62 4.04 1auaA1 PHE 67 HB2 -0.00 0.33 0.10 -0.04 3.15 3.54 1auaA1 PHE 67 HB3 0.00 -0.12 0.24 -0.04 3.06 3.14 1auaA1 PHE 67 HD2 0.00 -0.00 -0.15 -0.04 7.28 7.09 1auaA1 PHE 67 HE2 0.00 0.03 -0.07 -0.04 7.38 7.31 1auaA1 PHE 67 HZ 0.01 0.08 0.02 -0.04 7.32 7.39 1auaA1 ASP 68 H 0.03 0.64 -0.03 -0.55 8.40 8.49 1auaA1 ASP 68 HA 0.06 0.10 0.67 -0.75 4.63 4.71 1auaA1 ASP 68 HB2 0.03 0.16 0.09 -0.04 2.71 2.95 1auaA1 ASP 68 HB3 0.02 -0.01 0.28 -0.04 2.70 2.94 1auaA1 VAL 69 H 0.06 0.35 0.11 -0.55 8.24 8.21 1auaA1 VAL 69 HA 0.04 0.08 0.31 -0.75 4.13 3.80 1auaA1 VAL 69 HB 0.01 -0.00 -0.02 -0.04 2.12 2.07 1auaA1 VAL 69 HG13 0.06 0.04 0.08 -0.04 0.97 1.10 1auaA1 VAL 69 HG23 0.03 0.01 0.06 -0.04 0.95 1.01 1auaA1 GLN 70 H 0.02 0.06 -0.37 -0.55 8.47 7.64 1auaA1 GLN 70 HA 0.01 0.11 0.43 -0.75 4.36 4.16 1auaA1 GLN 70 HB2 0.02 -0.02 0.08 -0.04 2.15 2.19 1auaA1 GLN 70 HB3 0.01 0.05 0.03 -0.04 2.02 2.07 1auaA1 GLN 70 HG2 0.01 0.05 0.02 -0.04 2.40 2.44 1auaA1 GLN 70 HG3 0.01 0.00 -0.00 -0.04 2.39 2.36 1auaA1 GLN 70 HE21 0.02 0.04 0.03 -0.04 6.97 7.01 1auaA1 GLN 70 HE22 0.01 0.03 0.02 -0.04 7.69 7.71 1auaA1 LEU 71 H 0.02 0.16 -0.03 -0.55 8.37 7.97 1auaA1 LEU 71 HA 0.02 0.03 0.46 -0.75 4.35 4.11 1auaA1 LEU 71 HB2 0.01 0.15 0.14 -0.04 1.64 1.90 1auaA1 LEU 71 HB3 0.01 0.03 0.10 -0.04 1.64 1.73 1auaA1 LEU 71 HG 0.01 -0.09 0.09 -0.04 1.64 1.61 1auaA1 LEU 71 HD13 -0.00 0.03 0.04 -0.04 0.93 0.96 1auaA1 LEU 71 HD23 0.01 -0.00 0.01 -0.04 0.89 0.86 1auaA1 ALA 72 H 0.02 0.36 -0.38 -0.55 8.40 7.85 1auaA1 ALA 72 HA 0.10 0.13 0.42 -0.75 4.34 4.24 1auaA1 ALA 72 HB3 0.03 0.04 -0.07 -0.04 1.41 1.36 1auaA1 LYS 73 H 0.01 0.40 -0.17 -0.55 8.42 8.10 1auaA1 LYS 73 HA -0.05 0.05 0.44 -0.75 4.32 4.01 1auaA1 LYS 73 HB2 -0.02 0.04 0.16 -0.04 1.87 2.01 1auaA1 LYS 73 HB3 0.01 0.14 0.17 -0.04 1.79 2.07 1auaA1 LYS 73 HG2 0.05 -0.03 -0.14 -0.04 1.46 1.30 1auaA1 LYS 73 HG3 0.01 -0.01 0.02 -0.04 1.46 1.44 1auaA1 LYS 73 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 1auaA1 LYS 73 HD3 0.03 -0.00 -0.02 -0.04 1.68 1.65 1auaA1 LYS 73 HE2 0.07 0.03 -0.10 -0.04 2.99 2.95 1auaA1 LYS 73 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.96 1auaA1 GLU 74 H 0.03 0.30 -0.18 -0.55 8.60 8.21 1auaA1 GLU 74 HA 0.05 0.03 0.45 -0.75 4.29 4.06 1auaA1 GLU 74 HB2 0.03 0.01 0.13 -0.04 2.09 2.21 1auaA1 GLU 74 HB3 0.03 0.11 0.19 -0.04 1.99 2.28 1auaA1 GLU 74 HG2 0.03 0.03 -0.15 -0.04 2.34 2.21 1auaA1 GLU 74 HG3 0.04 -0.03 0.04 -0.04 2.34 2.34 1auaA1 MET 75 H 0.06 0.62 -0.04 -0.55 8.47 8.56 1auaA1 MET 75 HA 0.05 -0.01 0.34 -0.75 4.52 4.15 1auaA1 MET 75 HB2 0.07 0.04 0.17 -0.04 2.15 2.38 1auaA1 MET 75 HB3 0.26 0.05 0.14 -0.04 2.03 2.43 1auaA1 MET 75 HG2 0.27 0.04 -0.03 -0.04 2.63 2.88 1auaA1 MET 75 HG3 -0.00 -0.03 0.11 -0.04 2.56 2.60 1auaA1 MET 75 HE3 -0.25 0.01 0.04 -0.04 2.10 1.87 1auaA1 PHE 76 H 0.05 0.44 -0.39 -0.55 8.34 7.88 1auaA1 PHE 76 HA -0.67 0.06 0.43 -0.75 4.62 3.68 1auaA1 PHE 76 HB2 -0.56 0.18 0.14 -0.04 3.15 2.87 1auaA1 PHE 76 HB3 -0.39 0.00 0.16 -0.04 3.06 2.80 1auaA1 PHE 76 HD2 -1.17 -0.01 -0.15 -0.04 7.28 5.91 1auaA1 PHE 76 HE2 -0.51 -0.03 -0.04 -0.04 7.38 6.76 1auaA1 PHE 76 HZ -0.24 0.18 0.05 -0.04 7.32 7.27 1auaA1 GLU 77 H 0.03 0.74 0.07 -0.55 8.60 8.88 1auaA1 GLU 77 HA -0.09 0.01 0.49 -0.75 4.29 3.94 1auaA1 GLU 77 HB2 0.09 0.11 0.23 -0.04 2.09 2.48 1auaA1 GLU 77 HB3 0.17 -0.07 0.02 -0.04 1.99 2.08 1auaA1 GLU 77 HG2 0.32 -0.04 0.07 -0.04 2.34 2.66 1auaA1 GLU 77 HG3 0.17 0.10 0.09 -0.04 2.34 2.66 1auaA1 ASN 78 H 0.03 0.69 -0.09 -0.55 8.53 8.62 1auaA1 ASN 78 HA 0.08 -0.04 0.39 -0.75 4.76 4.44 1auaA1 ASN 78 HB2 0.06 0.19 0.10 -0.04 2.88 3.20 1auaA1 ASN 78 HB3 0.09 0.12 -0.01 -0.04 2.79 2.95 1auaA1 ASN 78 HD21 0.16 -0.04 -0.00 -0.04 7.03 7.11 1auaA1 ASN 78 HD22 0.23 0.03 -0.07 -0.04 7.74 7.89 1auaA1 CYS 79 H -0.03 0.46 -0.32 -0.55 8.50 8.05 1auaA1 CYS 79 HA 0.09 0.01 0.58 -0.75 4.58 4.51 1auaA1 CYS 79 HB2 0.15 0.18 0.20 -0.04 2.97 3.46 1auaA1 CYS 79 HB3 -0.22 0.14 0.21 -0.04 2.97 3.06 1auaA1 GLU 80 H -0.19 0.50 -0.07 -0.55 8.60 8.29 1auaA1 GLU 80 HA -0.12 -0.01 0.50 -0.75 4.29 3.91 1auaA1 GLU 80 HB2 -0.06 0.14 0.22 -0.04 2.09 2.35 1auaA1 GLU 80 HB3 0.09 -0.08 0.06 -0.04 1.99 2.02 1auaA1 GLU 80 HG2 -0.74 0.26 0.08 -0.04 2.34 1.90 1auaA1 GLU 80 HG3 -0.50 -0.05 0.00 -0.04 2.34 1.75 1auaA1 LYS 81 H 0.03 0.50 -0.19 -0.55 8.42 8.21 1auaA1 LYS 81 HA 0.04 0.02 0.44 -0.75 4.32 4.07 1auaA1 LYS 81 HB2 0.08 0.01 0.09 -0.04 1.87 2.01 1auaA1 LYS 81 HB3 0.09 0.19 0.20 -0.04 1.79 2.22 1auaA1 LYS 81 HG2 0.07 -0.04 -0.28 -0.04 1.46 1.17 1auaA1 LYS 81 HG3 0.06 -0.04 0.02 -0.04 1.46 1.45 1auaA1 LYS 81 HD2 0.08 -0.02 -0.00 -0.04 1.69 1.71 1auaA1 LYS 81 HD3 0.11 0.06 0.02 -0.04 1.68 1.83 1auaA1 LYS 81 HE2 0.07 -0.02 -0.02 -0.04 2.99 2.97 1auaA1 LYS 81 HE3 0.08 -0.02 -0.02 -0.04 2.99 3.00 1auaA1 TRP 82 H 0.09 0.49 -0.15 -0.55 7.97 7.86 1auaA1 TRP 82 HA -0.14 -0.04 0.39 -0.75 4.62 4.08 1auaA1 TRP 82 HB2 -0.52 0.03 0.14 -0.04 3.23 2.84 1auaA1 TRP 82 HB3 -0.83 0.18 0.22 -0.04 3.23 2.76 1auaA1 TRP 82 HD1 -0.15 -0.03 0.03 -0.04 7.22 7.03 1auaA1 TRP 82 HE1 -0.49 -0.02 -0.02 -0.04 10.20 9.62 1auaA1 TRP 82 HE3 -0.67 0.17 0.04 -0.04 7.59 7.08 1auaA1 TRP 82 HZ2 -0.69 -0.02 -0.04 -0.04 7.44 6.65 1auaA1 TRP 82 HZ3 -0.37 0.07 0.00 -0.04 7.13 6.80 1auaA1 TRP 82 HH2 0.03 0.00 -0.02 -0.04 7.19 7.16 1auaA1 ARG 83 H -0.14 0.57 -0.14 -0.55 8.46 8.20 1auaA1 ARG 83 HA -0.97 -0.04 0.44 -0.75 4.34 3.01 1auaA1 ARG 83 HB2 -0.16 0.14 0.12 -0.04 1.90 1.96 1auaA1 ARG 83 HB3 -0.22 -0.15 0.05 -0.04 1.80 1.44 1auaA1 ARG 83 HG2 -0.20 -0.07 0.05 -0.04 1.67 1.41 1auaA1 ARG 83 HG3 0.02 0.29 0.11 -0.04 1.67 2.06 1auaA1 ARG 83 HD2 -0.06 0.07 -0.01 -0.04 3.22 3.18 1auaA1 ARG 83 HD3 -0.11 0.00 -0.01 -0.04 3.22 3.06 1auaA1 LYS 84 H -0.16 0.42 -0.36 -0.55 8.42 7.76 1auaA1 LYS 84 HA -0.11 -0.00 0.50 -0.75 4.32 3.95 1auaA1 LYS 84 HB2 -0.05 0.21 0.20 -0.04 1.87 2.19 1auaA1 LYS 84 HB3 -0.05 0.03 0.10 -0.04 1.79 1.82 1auaA1 LYS 84 HG2 -0.02 -0.01 0.02 -0.04 1.46 1.41 1auaA1 LYS 84 HG3 -0.04 -0.03 0.04 -0.04 1.46 1.39 1auaA1 LYS 84 HD2 -0.01 0.07 0.03 -0.04 1.69 1.74 1auaA1 LYS 84 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.62 1auaA1 LYS 84 HE2 -0.04 -0.01 0.03 -0.04 2.99 2.92 1auaA1 LYS 84 HE3 -0.07 -0.03 -0.05 -0.04 2.99 2.80 1auaA1 ASP 85 H -0.13 0.43 0.02 -0.55 8.40 8.18 1auaA1 ASP 85 HA -0.06 0.03 0.40 -0.75 4.63 4.25 1auaA1 ASP 85 HB2 -0.06 0.03 0.20 -0.04 2.71 2.83 1auaA1 ASP 85 HB3 0.01 -0.04 0.01 -0.04 2.70 2.64 1auaA1 TYR 86 H -0.34 0.57 0.03 -0.55 8.29 8.01 1auaA1 TYR 86 HA -0.18 0.03 0.33 -0.75 4.56 3.99 1auaA1 TYR 86 HB2 -0.85 0.04 0.12 -0.04 3.06 2.33 1auaA1 TYR 86 HB3 -1.05 -0.05 -0.01 -0.04 2.98 1.82 1auaA1 TYR 86 HD2 -0.08 -0.02 -0.10 -0.04 7.15 6.91 1auaA1 TYR 86 HE2 0.11 -0.03 -0.03 -0.04 6.85 6.86 1auaA1 GLY 87 H -0.22 0.28 -0.60 -0.55 8.43 7.35 1auaA1 GLY 87 HA2 -0.12 0.05 0.29 -0.51 4.01 3.72 1auaA1 GLY 87 HA3 -0.13 0.09 0.46 -0.51 4.01 3.92 1auaA1 THR 88 H -0.29 0.36 0.04 -0.55 8.28 7.83 1auaA1 THR 88 HA -0.02 0.10 0.38 -0.75 4.39 4.10 1auaA1 THR 88 HB -0.32 -0.02 0.13 -0.04 4.32 4.07 1auaA1 THR 88 HG23 0.05 0.02 -0.06 -0.04 1.22 1.18 1auaA1 ASP 89 H -0.13 0.22 -0.04 -0.55 8.40 7.90 1auaA1 ASP 89 HA -0.06 0.08 0.34 -0.75 4.63 4.24 1auaA1 ASP 89 HB2 -0.06 0.02 -0.01 -0.04 2.71 2.62 1auaA1 ASP 89 HB3 -0.05 0.02 0.06 -0.04 2.70 2.69 1auaA1 THR 90 H -0.04 0.22 -0.67 -0.55 8.28 7.24 1auaA1 THR 90 HA -0.01 0.22 0.92 -0.75 4.39 4.77 1auaA1 THR 90 HB 0.01 -0.03 0.14 -0.04 4.32 4.41 1auaA1 THR 90 HG23 -0.01 -0.01 -0.15 -0.04 1.22 1.01 1auaA1 ILE 91 H 0.00 0.66 -0.09 -0.55 8.25 8.28 1auaA1 ILE 91 HA 0.13 0.02 0.50 -0.75 4.18 4.07 1auaA1 ILE 91 HB 0.07 0.05 0.21 -0.04 1.89 2.17 1auaA1 ILE 91 HG12 0.35 -0.00 -0.03 -0.04 1.49 1.77 1auaA1 ILE 91 HG13 0.19 -0.08 0.12 -0.04 1.21 1.41 1auaA1 ILE 91 HG23 0.03 0.05 -0.06 -0.04 0.93 0.92 1auaA1 ILE 91 HD13 0.13 -0.00 -0.03 -0.04 0.88 0.94 1auaA1 LEU 92 H -0.02 0.17 -0.15 -0.55 8.37 7.82 1auaA1 LEU 92 HA -0.23 0.11 0.42 -0.75 4.35 3.90 1auaA1 LEU 92 HB2 -0.05 -0.01 0.03 -0.04 1.64 1.56 1auaA1 LEU 92 HB3 -0.09 0.05 0.04 -0.04 1.64 1.60 1auaA1 LEU 92 HG -0.21 -0.06 0.01 -0.04 1.64 1.34 1auaA1 LEU 92 HD13 -0.02 0.03 -0.03 -0.04 0.93 0.88 1auaA1 LEU 92 HD23 -0.80 -0.00 -0.06 -0.04 0.89 -0.01 1auaA1 GLN 93 H 0.07 0.10 -0.42 -0.55 8.47 7.67 1auaA1 GLN 93 HA 0.08 0.24 0.90 -0.75 4.36 4.82 1auaA1 GLN 93 HB2 0.07 -0.02 0.06 -0.04 2.15 2.22 1auaA1 GLN 93 HB3 0.06 0.03 -0.04 -0.04 2.02 2.02 1auaA1 GLN 93 HG2 0.03 -0.10 -0.03 -0.04 2.40 2.26 1auaA1 GLN 93 HG3 0.04 0.06 -0.01 -0.04 2.39 2.44 1auaA1 GLN 93 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.92 1auaA1 GLN 93 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 1auaA1 ASP 94 H 0.12 0.23 0.06 -0.55 8.40 8.27 1auaA1 ASP 94 HA 0.10 0.08 0.69 -0.75 4.63 4.76 1auaA1 ASP 94 HB2 0.11 0.05 0.12 -0.04 2.71 2.95 1auaA1 ASP 94 HB3 0.10 -0.08 -0.02 -0.04 2.70 2.66 1auaA1 PHE 95 H 0.30 0.36 0.10 -0.55 8.34 8.55 1auaA1 PHE 95 HA 0.07 0.08 0.79 -0.75 4.62 4.80 1auaA1 PHE 95 HB2 0.10 -0.03 0.04 -0.04 3.15 3.21 1auaA1 PHE 95 HB3 0.24 0.17 0.10 -0.04 3.06 3.53 1auaA1 PHE 95 HD2 -0.14 0.05 -0.15 -0.04 7.28 7.00 1auaA1 PHE 95 HE2 -0.13 -0.05 -0.08 -0.04 7.38 7.08 1auaA1 PHE 95 HZ 0.18 -0.05 -0.07 -0.04 7.32 7.34 1auaA1 HIS 96 H -0.61 0.18 0.12 -0.55 8.41 7.56 1auaA1 HIS 96 HA -0.34 0.24 0.86 -0.75 4.63 4.63 1auaA1 HIS 96 HB2 -0.21 -0.00 0.14 -0.04 3.26 3.15 1auaA1 HIS 96 HB3 -0.20 -0.09 0.02 -0.04 3.20 2.88 1auaA1 HIS 96 HD2 -0.05 -0.04 -0.02 -0.04 6.97 6.82 1auaA1 HIS 96 HE1 0.04 0.07 -0.09 -0.04 7.75 7.72 1auaA1 TYR 97 H -0.41 0.33 0.00 -0.55 8.29 7.67 1auaA1 TYR 97 HA -0.38 0.09 0.65 -0.75 4.56 4.17 1auaA1 TYR 97 HB2 -0.09 0.08 0.06 -0.04 3.06 3.07 1auaA1 TYR 97 HB3 -0.24 0.08 0.21 -0.04 2.98 2.98 1auaA1 TYR 97 HD2 0.10 0.06 0.03 -0.04 7.15 7.30 1auaA1 TYR 97 HE2 0.08 0.01 -0.11 -0.04 6.85 6.79 1auaA1 ASP 98 H -0.18 0.47 -0.43 -0.55 8.40 7.71 1auaA1 ASP 98 HA -0.11 0.12 0.32 -0.75 4.63 4.20 1auaA1 ASP 98 HB2 -0.11 0.03 0.06 -0.04 2.71 2.64 1auaA1 ASP 98 HB3 -0.09 0.02 0.09 -0.04 2.70 2.68 1auaA1 GLU 99 H -0.34 0.05 -0.52 -0.55 8.60 7.25 1auaA1 GLU 99 HA -0.16 0.14 0.48 -0.75 4.29 4.01 1auaA1 GLU 99 HB2 -0.44 0.00 -0.14 -0.04 2.09 1.47 1auaA1 GLU 99 HB3 -0.15 0.00 0.01 -0.04 1.99 1.81 1auaA1 GLU 99 HG2 -0.08 0.12 -0.08 -0.04 2.34 2.25 1auaA1 GLU 99 HG3 -0.13 0.00 -0.07 -0.04 2.34 2.11 1auaA1 LYS 100 H -0.43 0.56 -0.22 -0.55 8.42 7.77 1auaA1 LYS 100 HA -0.29 -0.04 0.30 -0.75 4.32 3.53 1auaA1 LYS 100 HB2 -0.04 0.12 0.19 -0.04 1.87 2.10 1auaA1 LYS 100 HB3 -0.05 0.04 0.10 -0.04 1.79 1.84 1auaA1 LYS 100 HG2 0.06 -0.03 -0.12 -0.04 1.46 1.33 1auaA1 LYS 100 HG3 0.20 -0.03 0.06 -0.04 1.46 1.65 1auaA1 LYS 100 HD2 0.15 -0.05 0.04 -0.04 1.69 1.79 1auaA1 LYS 100 HD3 0.07 -0.01 0.00 -0.04 1.68 1.71 1auaA1 LYS 100 HE2 0.14 0.12 0.09 -0.04 2.99 3.30 1auaA1 LYS 100 HE3 0.18 -0.01 0.08 -0.04 2.99 3.20 1auaA1 PRO 101 HA -0.02 0.05 0.33 -0.51 4.44 4.29 1auaA1 PRO 101 HB2 -0.03 0.01 -0.02 -0.04 2.28 2.20 1auaA1 PRO 101 HB3 -0.03 0.03 0.07 -0.04 2.02 2.06 1auaA1 PRO 101 HG2 -0.06 -0.01 -0.01 -0.04 2.03 1.91 1auaA1 PRO 101 HG3 -0.05 0.06 0.03 -0.04 2.03 2.03 1auaA1 PRO 101 HD2 -0.12 0.11 -0.42 -0.04 3.68 3.21 1auaA1 PRO 101 HD3 -0.06 0.12 0.05 -0.04 3.65 3.72 1auaA1 LEU 102 H -0.08 0.29 -0.38 -0.55 8.37 7.66 1auaA1 LEU 102 HA -0.02 0.05 0.47 -0.75 4.35 4.09 1auaA1 LEU 102 HB2 -0.04 0.14 0.14 -0.04 1.64 1.83 1auaA1 LEU 102 HB3 0.02 -0.04 0.02 -0.04 1.64 1.60 1auaA1 LEU 102 HG -0.05 -0.02 0.02 -0.04 1.64 1.55 1auaA1 LEU 102 HD13 -0.04 -0.01 0.02 -0.04 0.93 0.86 1auaA1 LEU 102 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 1auaA1 ILE 103 H -0.05 0.45 0.01 -0.55 8.25 8.10 1auaA1 ILE 103 HA 0.16 0.19 0.91 -0.75 4.18 4.69 1auaA1 ILE 103 HB 0.17 -0.06 0.03 -0.04 1.89 1.99 1auaA1 ILE 103 HG12 -0.07 -0.12 -0.12 -0.04 1.49 1.14 1auaA1 ILE 103 HG13 -0.13 0.31 -0.10 -0.04 1.21 1.24 1auaA1 ILE 103 HG23 0.13 -0.01 -0.03 -0.04 0.93 0.98 1auaA1 ILE 103 HD13 -0.04 0.02 -0.20 -0.04 0.88 0.62 1auaA1 ALA 104 H -0.04 0.61 -0.05 -0.55 8.40 8.37 1auaA1 ALA 104 HA 0.02 0.16 0.25 -0.75 4.34 4.02 1auaA1 ALA 104 HB3 0.03 0.03 -0.01 -0.04 1.41 1.42 1auaA1 LYS 105 H -0.22 0.19 -0.37 -0.55 8.42 7.46 1auaA1 LYS 105 HA -0.05 0.05 0.34 -0.75 4.32 3.91 1auaA1 LYS 105 HB2 -0.21 -0.02 0.06 -0.04 1.87 1.65 1auaA1 LYS 105 HB3 -0.09 -0.02 0.04 -0.04 1.79 1.68 1auaA1 LYS 105 HG2 -0.58 0.06 -0.10 -0.04 1.46 0.79 1auaA1 LYS 105 HG3 -1.68 0.00 -0.17 -0.04 1.46 -0.43 1auaA1 LYS 105 HD2 -0.18 -0.02 0.01 -0.04 1.69 1.45 1auaA1 LYS 105 HD3 -0.30 0.07 0.01 -0.04 1.68 1.43 1auaA1 LYS 105 HE2 -0.06 -0.03 -0.00 -0.04 2.99 2.86 1auaA1 LYS 105 HE3 -0.22 -0.01 -0.04 -0.04 2.99 2.68 1auaA1 PHE 106 H -0.20 0.54 -0.47 -0.55 8.34 7.66 1auaA1 PHE 106 HA 0.03 0.20 0.72 -0.75 4.62 4.82 1auaA1 PHE 106 HB2 0.05 0.10 -0.01 -0.04 3.15 3.25 1auaA1 PHE 106 HB3 0.03 -0.10 0.14 -0.04 3.06 3.08 1auaA1 PHE 106 HD2 0.02 0.03 -0.04 -0.04 7.28 7.25 1auaA1 PHE 106 HE2 0.01 0.04 -0.01 -0.04 7.38 7.38 1auaA1 PHE 106 HZ 0.01 -0.02 -0.01 -0.04 7.32 7.27 1auaA1 TYR 107 H 0.11 0.43 -0.42 -0.55 8.29 7.85 1auaA1 TYR 107 HA -0.00 0.03 0.32 -0.75 4.56 4.15 1auaA1 TYR 107 HB2 0.04 -0.03 -0.29 -0.04 3.06 2.75 1auaA1 TYR 107 HB3 0.02 0.03 0.04 -0.04 2.98 3.03 1auaA1 TYR 107 HD2 -0.08 0.01 -0.14 -0.04 7.15 6.90 1auaA1 TYR 107 HE2 -0.17 -0.08 -0.12 -0.04 6.85 6.44 1auaA1 PRO 108 HA -0.28 0.21 0.46 -0.51 4.44 4.31 1auaA1 PRO 108 HB2 -0.03 -0.43 0.16 -0.04 2.28 1.93 1auaA1 PRO 108 HB3 -0.28 0.04 0.01 -0.04 2.02 1.75 1auaA1 PRO 108 HG2 -0.16 -0.04 0.06 -0.04 2.03 1.84 1auaA1 PRO 108 HG3 -0.76 0.09 0.04 -0.04 2.03 1.37 1auaA1 PRO 108 HD2 0.08 0.16 0.01 -0.04 3.68 3.89 1auaA1 PRO 108 HD3 -0.03 0.17 -0.28 -0.04 3.65 3.48 1auaA1 GLN 109 H -0.03 -0.21 0.05 -0.55 8.47 7.73 1auaA1 GLN 109 HA -0.14 0.11 0.56 -0.75 4.36 4.14 1auaA1 GLN 109 HB2 0.03 0.26 0.00 -0.04 2.15 2.40 1auaA1 GLN 109 HB3 0.13 -0.03 0.00 -0.04 2.02 2.08 1auaA1 GLN 109 HG2 -0.04 -0.07 -0.03 -0.04 2.40 2.23 1auaA1 GLN 109 HG3 -0.31 -0.04 -0.30 -0.04 2.39 1.70 1auaA1 GLN 109 HE21 -0.02 -0.04 -0.08 -0.04 6.97 6.79 1auaA1 GLN 109 HE22 0.07 0.04 -0.08 -0.04 7.69 7.69 1auaA1 TYR 110 H -0.29 0.40 0.29 -0.55 8.29 8.13 1auaA1 TYR 110 HA 0.26 0.10 0.61 -0.75 4.56 4.78 1auaA1 TYR 110 HB2 0.23 0.22 0.08 -0.04 3.06 3.55 1auaA1 TYR 110 HB3 0.15 0.31 -0.12 -0.04 2.98 3.29 1auaA1 TYR 110 HD2 0.10 0.10 -0.50 -0.04 7.15 6.80 1auaA1 TYR 110 HE2 -0.21 -0.05 -0.15 -0.04 6.85 6.40 1auaA1 TYR 111 H 0.61 0.24 0.23 -0.55 8.29 8.82 1auaA1 TYR 111 HA 0.34 0.24 0.98 -0.75 4.56 5.37 1auaA1 TYR 111 HB2 0.28 -0.01 0.10 -0.04 3.06 3.39 1auaA1 TYR 111 HB3 0.28 0.03 -0.03 -0.04 2.98 3.21 1auaA1 TYR 111 HD2 0.06 0.02 -0.14 -0.04 7.15 7.04 1auaA1 TYR 111 HE2 -0.19 -0.00 -0.13 -0.04 6.85 6.49 1auaA1 HIS 112 H 0.57 0.64 0.22 -0.55 8.41 9.29 1auaA1 HIS 112 HA 0.40 0.09 0.68 -0.75 4.63 5.04 1auaA1 HIS 112 HB2 0.46 0.06 -0.28 -0.04 3.26 3.46 1auaA1 HIS 112 HB3 0.49 -0.03 0.03 -0.04 3.20 3.64 1auaA1 HIS 112 HD2 0.19 0.17 -0.05 -0.04 6.97 7.24 1auaA1 HIS 112 HE1 0.03 -0.08 -0.14 -0.04 7.75 7.52 1auaA1 LYS 113 H -0.11 0.66 0.35 -0.55 8.42 8.77 1auaA1 LYS 113 HA -0.19 -0.06 0.49 -0.75 4.32 3.80 1auaA1 LYS 113 HB2 -0.06 0.23 -0.05 -0.04 1.87 1.96 1auaA1 LYS 113 HB3 -0.07 -0.17 0.27 -0.04 1.79 1.78 1auaA1 LYS 113 HG2 -0.30 -0.06 0.02 -0.04 1.46 1.08 1auaA1 LYS 113 HG3 -0.75 -0.01 -0.06 -0.04 1.46 0.60 1auaA1 LYS 113 HD2 -0.09 0.11 0.05 -0.04 1.69 1.71 1auaA1 LYS 113 HD3 -0.09 -0.03 0.02 -0.04 1.68 1.53 1auaA1 LYS 113 HE2 -0.15 -0.04 -0.07 -0.04 2.99 2.69 1auaA1 LYS 113 HE3 -0.21 -0.05 -0.08 -0.04 2.99 2.60 1auaA1 THR 114 H 0.03 0.11 0.23 -0.55 8.28 8.10 1auaA1 THR 114 HA 0.14 0.26 1.08 -0.75 4.39 5.12 1auaA1 THR 114 HB 0.07 -0.03 -0.20 -0.04 4.32 4.12 1auaA1 THR 114 HG23 0.14 -0.02 -0.34 -0.04 1.22 0.96 1auaA1 ASP 115 H 0.06 0.42 0.15 -0.55 8.40 8.48 1auaA1 ASP 115 HA 0.02 0.08 0.79 -0.75 4.63 4.76 1auaA1 ASP 115 HB2 -0.01 0.28 0.13 -0.04 2.71 3.08 1auaA1 ASP 115 HB3 -0.01 0.01 -0.00 -0.04 2.70 2.66 1auaA1 LYS 116 H 0.02 0.87 0.36 -0.55 8.42 9.11 1auaA1 LYS 116 HA 0.03 0.06 0.38 -0.75 4.32 4.04 1auaA1 LYS 116 HB2 0.03 -0.02 0.10 -0.04 1.87 1.94 1auaA1 LYS 116 HB3 0.02 -0.00 -0.00 -0.04 1.79 1.76 1auaA1 LYS 116 HG2 0.02 0.19 0.16 -0.04 1.46 1.79 1auaA1 LYS 116 HG3 0.04 -0.05 -0.15 -0.04 1.46 1.26 1auaA1 LYS 116 HD2 0.02 0.03 -0.01 -0.04 1.69 1.69 1auaA1 LYS 116 HD3 0.03 0.04 0.05 -0.04 1.68 1.75 1auaA1 LYS 116 HE2 0.03 -0.02 -0.04 -0.04 2.99 2.92 1auaA1 LYS 116 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.94 1auaA1 ASP 117 H 0.06 -0.01 -0.39 -0.55 8.40 7.51 1auaA1 ASP 117 HA 0.12 0.25 0.80 -0.75 4.63 5.05 1auaA1 ASP 117 HB2 0.08 -0.08 -0.02 -0.04 2.71 2.65 1auaA1 ASP 117 HB3 0.10 0.02 0.10 -0.04 2.70 2.88 1auaA1 GLY 118 H 0.06 0.40 -0.25 -0.55 8.43 8.09 1auaA1 GLY 118 HA2 0.00 0.03 0.24 -0.51 4.01 3.77 1auaA1 GLY 118 HA3 -0.02 0.23 0.58 -0.51 4.01 4.30 1auaA1 ARG 119 H 0.08 -0.10 -0.33 -0.55 8.46 7.56 1auaA1 ARG 119 HA 0.07 0.28 0.45 -0.75 4.34 4.39 1auaA1 ARG 119 HB2 0.07 -0.18 -0.06 -0.04 1.90 1.68 1auaA1 ARG 119 HB3 0.07 0.04 -0.16 -0.04 1.80 1.71 1auaA1 ARG 119 HG2 0.08 0.10 -0.18 -0.04 1.67 1.63 1auaA1 ARG 119 HG3 0.08 -0.07 -0.17 -0.04 1.67 1.47 1auaA1 ARG 119 HD2 0.07 -0.06 -0.24 -0.04 3.22 2.95 1auaA1 ARG 119 HD3 0.07 0.03 -0.53 -0.04 3.22 2.75 1auaA1 PRO 120 HA 0.33 0.26 0.57 -0.51 4.44 5.08 1auaA1 PRO 120 HB2 0.15 -0.02 -0.05 -0.04 2.28 2.32 1auaA1 PRO 120 HB3 0.07 0.03 0.05 -0.04 2.02 2.13 1auaA1 PRO 120 HG2 0.09 -0.13 0.11 -0.04 2.03 2.06 1auaA1 PRO 120 HG3 -0.08 0.05 -0.02 -0.04 2.03 1.94 1auaA1 PRO 120 HD2 0.06 0.32 0.31 -0.04 3.68 4.33 1auaA1 PRO 120 HD3 0.07 0.24 0.16 -0.04 3.65 4.08 1auaA1 VAL 121 H 0.28 0.68 0.24 -0.55 8.24 8.88 1auaA1 VAL 121 HA -0.02 0.27 1.04 -0.75 4.13 4.67 1auaA1 VAL 121 HB 0.17 0.19 0.08 -0.04 2.12 2.52 1auaA1 VAL 121 HG13 -0.54 -0.03 -0.18 -0.04 0.97 0.18 1auaA1 VAL 121 HG23 0.04 -0.03 -0.19 -0.04 0.95 0.73 1auaA1 TYR 122 H -0.14 0.72 0.33 -0.55 8.29 8.66 1auaA1 TYR 122 HA -0.51 0.21 0.99 -0.75 4.56 4.49 1auaA1 TYR 122 HB2 -0.79 0.04 -0.10 -0.04 3.06 2.17 1auaA1 TYR 122 HB3 -0.33 -0.05 0.03 -0.04 2.98 2.58 1auaA1 TYR 122 HD2 -0.69 -0.01 -0.16 -0.04 7.15 6.24 1auaA1 TYR 122 HE2 -0.17 -0.03 -0.14 -0.04 6.85 6.47 1auaA1 PHE 123 H -0.55 0.83 0.36 -0.55 8.34 8.42 1auaA1 PHE 123 HA -0.65 0.26 1.12 -0.75 4.62 4.60 1auaA1 PHE 123 HB2 -1.64 0.10 0.11 -0.04 3.15 1.68 1auaA1 PHE 123 HB3 -0.71 -0.11 -0.05 -0.04 3.06 2.15 1auaA1 PHE 123 HD2 -0.51 0.05 -0.10 -0.04 7.28 6.68 1auaA1 PHE 123 HE2 -0.51 0.06 -0.10 -0.04 7.38 6.80 1auaA1 PHE 123 HZ -0.08 -0.01 -0.10 -0.04 7.32 7.09 1auaA1 GLU 124 H -0.39 0.76 0.34 -0.55 8.60 8.77 1auaA1 GLU 124 HA -0.25 0.04 0.90 -0.75 4.29 4.22 1auaA1 GLU 124 HB2 -0.43 0.10 -0.16 -0.04 2.09 1.56 1auaA1 GLU 124 HB3 -0.14 -0.04 0.14 -0.04 1.99 1.91 1auaA1 GLU 124 HG2 0.22 -0.12 -0.18 -0.04 2.34 2.22 1auaA1 GLU 124 HG3 0.11 0.05 -0.04 -0.04 2.34 2.41 1auaA1 GLU 125 H 0.00 0.16 0.04 -0.55 8.60 8.25 1auaA1 GLU 125 HA 0.03 0.07 0.87 -0.75 4.29 4.51 1auaA1 GLU 125 HB2 0.02 0.06 0.20 -0.04 2.09 2.33 1auaA1 GLU 125 HB3 0.06 0.04 0.13 -0.04 1.99 2.18 1auaA1 GLU 125 HG2 0.22 -0.01 -0.03 -0.04 2.34 2.49 1auaA1 GLU 125 HG3 0.15 -0.04 -0.08 -0.04 2.34 2.34 1auaA1 LEU 126 H 0.02 0.36 -0.07 -0.55 8.37 8.13 1auaA1 LEU 126 HA -0.10 0.06 0.35 -0.75 4.35 3.91 1auaA1 LEU 126 HB2 0.08 0.01 0.01 -0.04 1.64 1.70 1auaA1 LEU 126 HB3 -0.02 0.04 -0.01 -0.04 1.64 1.60 1auaA1 LEU 126 HG -0.07 -0.01 -0.15 -0.04 1.64 1.38 1auaA1 LEU 126 HD13 -0.07 -0.00 0.01 -0.04 0.93 0.82 1auaA1 LEU 126 HD23 0.04 0.00 -0.07 -0.04 0.89 0.82 1auaA1 GLY 127 H -0.03 0.65 0.03 -0.55 8.43 8.54 1auaA1 GLY 127 HA2 -0.05 -0.04 0.18 -0.51 4.01 3.60 1auaA1 GLY 127 HA3 -0.03 -0.01 -0.21 -0.51 4.01 3.25 1auaA1 ALA 128 H -0.02 0.20 -0.61 -0.55 8.40 7.43 1auaA1 ALA 128 HA 0.02 0.15 0.68 -0.75 4.34 4.43 1auaA1 ALA 128 HB3 0.04 0.01 0.01 -0.04 1.41 1.43 1auaA1 VAL 129 H -0.12 0.19 -0.26 -0.55 8.24 7.50 1auaA1 VAL 129 HA -0.09 0.54 0.44 -0.75 4.13 4.27 1auaA1 VAL 129 HB -0.56 0.02 0.20 -0.04 2.12 1.74 1auaA1 VAL 129 HG13 -0.16 -0.04 -0.06 -0.04 0.97 0.68 1auaA1 VAL 129 HG23 -0.53 -0.06 0.01 -0.04 0.95 0.33 1auaA1 ASN 130 H 0.05 0.48 0.14 -0.55 8.53 8.66 1auaA1 ASN 130 HA -0.00 0.05 0.73 -0.75 4.76 4.78 1auaA1 ASN 130 HB2 0.10 0.29 0.01 -0.04 2.88 3.24 1auaA1 ASN 130 HB3 0.02 -0.02 0.25 -0.04 2.79 3.00 1auaA1 ASN 130 HD21 -0.01 -0.04 0.05 -0.04 7.03 6.98 1auaA1 ASN 130 HD22 0.06 0.13 0.05 -0.04 7.74 7.94 1auaA1 LEU 131 H -0.01 0.22 -0.00 -0.55 8.37 8.03 1auaA1 LEU 131 HA 0.01 0.11 0.44 -0.75 4.35 4.16 1auaA1 LEU 131 HB2 0.01 -0.00 0.09 -0.04 1.64 1.69 1auaA1 LEU 131 HB3 0.03 0.04 -0.07 -0.04 1.64 1.61 1auaA1 LEU 131 HG 0.03 0.18 -0.05 -0.04 1.64 1.77 1auaA1 LEU 131 HD13 0.05 -0.02 0.00 -0.04 0.93 0.92 1auaA1 LEU 131 HD23 -0.01 0.00 -0.06 -0.04 0.89 0.78 1auaA1 HIS 132 H 0.07 0.11 -0.10 -0.55 8.41 7.94 1auaA1 HIS 132 HA -0.04 0.10 0.40 -0.75 4.63 4.34 1auaA1 HIS 132 HB2 -0.04 0.00 0.10 -0.04 3.26 3.28 1auaA1 HIS 132 HB3 -0.08 -0.03 0.09 -0.04 3.20 3.14 1auaA1 HIS 132 HD2 -0.03 -0.00 0.01 -0.04 6.97 6.91 1auaA1 HIS 132 HE1 -0.04 0.02 -0.05 -0.04 7.75 7.64 1auaA1 GLU 133 H -0.14 0.10 -0.19 -0.55 8.60 7.81 1auaA1 GLU 133 HA -0.38 0.07 0.36 -0.75 4.29 3.59 1auaA1 GLU 133 HB2 -0.41 -0.07 0.10 -0.04 2.09 1.67 1auaA1 GLU 133 HB3 -1.13 0.14 0.04 -0.04 1.99 1.01 1auaA1 GLU 133 HG2 -1.23 0.03 0.02 -0.04 2.34 1.12 1auaA1 GLU 133 HG3 -1.03 0.03 0.05 -0.04 2.34 1.35 1auaA1 MET 134 H -0.15 0.15 -0.57 -0.55 8.47 7.35 1auaA1 MET 134 HA 0.00 0.11 0.65 -0.75 4.52 4.53 1auaA1 MET 134 HB2 0.02 0.02 0.15 -0.04 2.15 2.30 1auaA1 MET 134 HB3 0.06 -0.09 -0.10 -0.04 2.03 1.87 1auaA1 MET 134 HG2 0.22 -0.03 0.01 -0.04 2.63 2.79 1auaA1 MET 134 HG3 0.25 0.07 -0.07 -0.04 2.56 2.77 1auaA1 MET 134 HE3 0.15 -0.00 -0.11 -0.04 2.10 2.10 1auaA1 ASN 135 H -0.07 0.58 0.02 -0.55 8.53 8.52 1auaA1 ASN 135 HA 0.00 0.08 0.38 -0.75 4.76 4.47 1auaA1 ASN 135 HB2 -0.06 0.08 0.11 -0.04 2.88 2.98 1auaA1 ASN 135 HB3 -0.01 -0.03 0.12 -0.04 2.79 2.83 1auaA1 ASN 135 HD21 0.04 -0.08 -0.05 -0.04 7.03 6.90 1auaA1 ASN 135 HD22 0.04 -0.01 -0.03 -0.04 7.74 7.69 1auaA1 LYS 136 H -0.12 0.13 -0.71 -0.55 8.42 7.17 1auaA1 LYS 136 HA -0.07 0.05 0.51 -0.75 4.32 4.05 1auaA1 LYS 136 HB2 -0.10 0.11 0.04 -0.04 1.87 1.89 1auaA1 LYS 136 HB3 -0.07 -0.03 0.01 -0.04 1.79 1.66 1auaA1 LYS 136 HG2 -0.17 -0.04 -0.00 -0.04 1.46 1.20 1auaA1 LYS 136 HG3 -0.27 0.11 0.01 -0.04 1.46 1.28 1auaA1 LYS 136 HD2 -0.16 0.08 0.05 -0.04 1.69 1.63 1auaA1 LYS 136 HD3 -0.10 -0.03 0.01 -0.04 1.68 1.52 1auaA1 LYS 136 HE2 -0.20 -0.03 -0.03 -0.04 2.99 2.70 1auaA1 LYS 136 HE3 -0.36 -0.04 -0.08 -0.04 2.99 2.47 1auaA1 VAL 137 H -0.02 0.19 -0.15 -0.55 8.24 7.71 1auaA1 VAL 137 HA -0.01 0.16 0.78 -0.75 4.13 4.30 1auaA1 VAL 137 HB 0.02 -0.01 0.13 -0.04 2.12 2.22 1auaA1 VAL 137 HG13 -0.03 -0.02 -0.12 -0.04 0.97 0.76 1auaA1 VAL 137 HG23 0.02 0.01 -0.05 -0.04 0.95 0.88 1auaA1 THR 138 H 0.03 0.40 0.14 -0.55 8.28 8.30 1auaA1 THR 138 HA 0.05 0.23 0.91 -0.75 4.39 4.82 1auaA1 THR 138 HB 0.17 -0.25 0.20 -0.04 4.32 4.40 1auaA1 THR 138 HG23 -0.02 0.01 -0.11 -0.04 1.22 1.06 1auaA1 SER 139 H 0.13 0.17 0.20 -0.55 8.46 8.41 1auaA1 SER 139 HA 0.07 0.23 0.63 -0.75 4.49 4.67 1auaA1 SER 139 HB2 0.08 -0.02 0.14 -0.04 3.95 4.10 1auaA1 SER 139 HB3 0.07 0.24 -0.16 -0.04 3.93 4.04 1auaA1 GLU 140 H 0.09 0.26 0.15 -0.55 8.60 8.55 1auaA1 GLU 140 HA 0.13 0.09 0.36 -0.75 4.29 4.12 1auaA1 GLU 140 HB2 0.12 0.05 0.12 -0.04 2.09 2.34 1auaA1 GLU 140 HB3 0.12 0.02 0.10 -0.04 1.99 2.19 1auaA1 GLU 140 HG2 0.22 0.02 -0.16 -0.04 2.34 2.38 1auaA1 GLU 140 HG3 0.30 -0.02 0.03 -0.04 2.34 2.61 1auaA1 GLU 141 H 0.12 0.09 -0.22 -0.55 8.60 8.04 1auaA1 GLU 141 HA 0.15 0.12 0.37 -0.75 4.29 4.18 1auaA1 GLU 141 HB2 0.10 0.00 0.07 -0.04 2.09 2.22 1auaA1 GLU 141 HB3 0.10 -0.00 0.02 -0.04 1.99 2.07 1auaA1 GLU 141 HG2 0.08 0.03 -0.10 -0.04 2.34 2.31 1auaA1 GLU 141 HG3 0.11 0.02 0.02 -0.04 2.34 2.46 1auaA1 ARG 142 H 0.14 0.11 -0.20 -0.55 8.46 7.96 1auaA1 ARG 142 HA 0.13 0.13 0.49 -0.75 4.34 4.34 1auaA1 ARG 142 HB2 0.25 -0.06 0.16 -0.04 1.90 2.21 1auaA1 ARG 142 HB3 0.47 0.04 0.02 -0.04 1.80 2.29 1auaA1 ARG 142 HG2 0.29 0.07 0.01 -0.04 1.67 2.00 1auaA1 ARG 142 HG3 0.16 -0.08 0.02 -0.04 1.67 1.74 1auaA1 ARG 142 HD2 0.13 0.07 0.01 -0.04 3.22 3.39 1auaA1 ARG 142 HD3 0.15 -0.06 0.06 -0.04 3.22 3.32 1auaA1 MET 143 H 0.15 0.44 -0.07 -0.55 8.47 8.44 1auaA1 MET 143 HA -0.04 0.08 0.42 -0.75 4.52 4.23 1auaA1 MET 143 HB2 0.09 0.08 0.10 -0.04 2.15 2.37 1auaA1 MET 143 HB3 -0.12 0.02 -0.02 -0.04 2.03 1.87 1auaA1 MET 143 HG2 0.10 0.06 -0.03 -0.04 2.63 2.71 1auaA1 MET 143 HG3 0.15 -0.00 -0.02 -0.04 2.56 2.65 1auaA1 MET 143 HE3 -0.48 0.01 -0.06 -0.04 2.10 1.53 1auaA1 LEU 144 H 0.17 0.39 -0.33 -0.55 8.37 8.05 1auaA1 LEU 144 HA 0.20 0.05 0.53 -0.75 4.35 4.37 1auaA1 LEU 144 HB2 0.20 0.14 0.14 -0.04 1.64 2.08 1auaA1 LEU 144 HB3 0.20 -0.01 -0.01 -0.04 1.64 1.78 1auaA1 LEU 144 HG 0.33 0.04 0.03 -0.04 1.64 2.00 1auaA1 LEU 144 HD13 0.15 -0.02 -0.06 -0.04 0.93 0.96 1auaA1 LEU 144 HD23 -0.03 0.00 -0.04 -0.04 0.89 0.79 1auaA1 LYS 145 H -0.03 0.28 -0.23 -0.55 8.42 7.88 1auaA1 LYS 145 HA 0.06 0.07 0.48 -0.75 4.32 4.18 1auaA1 LYS 145 HB2 -0.69 0.09 0.19 -0.04 1.87 1.41 1auaA1 LYS 145 HB3 -1.28 -0.01 0.00 -0.04 1.79 0.46 1auaA1 LYS 145 HG2 -0.04 0.10 0.06 -0.04 1.46 1.54 1auaA1 LYS 145 HG3 -0.15 -0.06 -0.00 -0.04 1.46 1.21 1auaA1 LYS 145 HD2 -0.26 0.01 0.01 -0.04 1.69 1.41 1auaA1 LYS 145 HD3 -0.20 -0.02 0.02 -0.04 1.68 1.44 1auaA1 LYS 145 HE2 -0.43 -0.05 -0.02 -0.04 2.99 2.45 1auaA1 LYS 145 HE3 -0.20 -0.04 -0.02 -0.04 2.99 2.68 1auaA1 ASN 146 H -0.31 0.41 -0.25 -0.55 8.53 7.83 1auaA1 ASN 146 HA -0.19 0.06 0.42 -0.75 4.76 4.30 1auaA1 ASN 146 HB2 -1.12 -0.03 0.09 -0.04 2.88 1.78 1auaA1 ASN 146 HB3 -0.46 0.14 0.14 -0.04 2.79 2.56 1auaA1 ASN 146 HD21 -0.05 0.08 -0.05 -0.04 7.03 6.97 1auaA1 ASN 146 HD22 -0.22 0.01 -0.07 -0.04 7.74 7.42 1auaA1 LEU 147 H -0.01 0.34 -0.28 -0.55 8.37 7.88 1auaA1 LEU 147 HA -0.03 0.04 0.36 -0.75 4.35 3.97 1auaA1 LEU 147 HB2 0.10 0.03 0.11 -0.04 1.64 1.84 1auaA1 LEU 147 HB3 0.09 0.15 0.16 -0.04 1.64 2.00 1auaA1 LEU 147 HG 0.15 -0.00 -0.23 -0.04 1.64 1.52 1auaA1 LEU 147 HD13 -0.10 -0.01 -0.02 -0.04 0.93 0.76 1auaA1 LEU 147 HD23 0.02 0.00 -0.01 -0.04 0.89 0.86 1auaA1 VAL 148 H 0.14 0.45 -0.21 -0.55 8.24 8.06 1auaA1 VAL 148 HA 0.26 0.05 0.53 -0.75 4.13 4.22 1auaA1 VAL 148 HB 0.31 0.10 0.12 -0.04 2.12 2.60 1auaA1 VAL 148 HG13 0.40 -0.01 -0.05 -0.04 0.97 1.27 1auaA1 VAL 148 HG23 0.26 0.03 0.01 -0.04 0.95 1.20 1auaA1 TRP 149 H 0.25 0.42 -0.30 -0.55 7.97 7.79 1auaA1 TRP 149 HA 0.04 -0.00 0.34 -0.75 4.62 4.25 1auaA1 TRP 149 HB2 -0.01 0.09 0.09 -0.04 3.23 3.35 1auaA1 TRP 149 HB3 0.00 0.09 0.15 -0.04 3.23 3.43 1auaA1 TRP 149 HD1 0.19 0.13 -0.03 -0.04 7.22 7.46 1auaA1 TRP 149 HE1 -0.00 0.21 0.08 -0.04 10.20 10.44 1auaA1 TRP 149 HE3 0.00 0.05 -0.45 -0.04 7.59 7.15 1auaA1 TRP 149 HZ2 -0.01 0.02 -0.07 -0.04 7.44 7.34 1auaA1 TRP 149 HZ3 0.01 -0.02 -0.08 -0.04 7.13 6.99 1auaA1 TRP 149 HH2 0.00 0.06 -0.27 -0.04 7.19 6.94 1auaA1 GLU 150 H 0.29 0.53 -0.18 -0.55 8.60 8.69 1auaA1 GLU 150 HA 0.11 0.08 0.53 -0.75 4.29 4.25 1auaA1 GLU 150 HB2 -0.01 0.09 0.10 -0.04 2.09 2.23 1auaA1 GLU 150 HB3 0.06 -0.05 -0.06 -0.04 1.99 1.90 1auaA1 GLU 150 HG2 0.41 0.07 0.02 -0.04 2.34 2.80 1auaA1 GLU 150 HG3 0.19 -0.03 -0.05 -0.04 2.34 2.41 1auaA1 TYR 151 H -0.05 0.45 -0.19 -0.55 8.29 7.96 1auaA1 TYR 151 HA -0.29 0.02 0.45 -0.75 4.56 4.00 1auaA1 TYR 151 HB2 -0.40 0.07 0.22 -0.04 3.06 2.91 1auaA1 TYR 151 HB3 -1.01 0.00 -0.02 -0.04 2.98 1.91 1auaA1 TYR 151 HD2 -0.37 0.01 -0.05 -0.04 7.15 6.70 1auaA1 TYR 151 HE2 -0.20 -0.02 -0.06 -0.04 6.85 6.52 1auaA1 GLU 152 H -0.02 0.53 -0.28 -0.55 8.60 8.27 1auaA1 GLU 152 HA 0.01 0.01 0.42 -0.75 4.29 3.97 1auaA1 GLU 152 HB2 -0.17 0.14 0.12 -0.04 2.09 2.14 1auaA1 GLU 152 HB3 -0.12 -0.06 0.05 -0.04 1.99 1.82 1auaA1 GLU 152 HG2 0.16 0.16 0.07 -0.04 2.34 2.69 1auaA1 GLU 152 HG3 0.04 -0.02 0.02 -0.04 2.34 2.34 1auaA1 SER 153 H -0.31 0.29 -0.43 -0.55 8.46 7.46 1auaA1 SER 153 HA -0.12 0.06 0.62 -0.75 4.49 4.29 1auaA1 SER 153 HB2 -0.41 0.13 0.17 -0.04 3.95 3.80 1auaA1 SER 153 HB3 -0.39 -0.06 0.05 -0.04 3.93 3.49 1auaA1 VAL 154 H -0.27 0.47 -0.18 -0.55 8.24 7.71 1auaA1 VAL 154 HA -0.41 -0.05 0.46 -0.75 4.13 3.38 1auaA1 VAL 154 HB -0.12 0.23 0.25 -0.04 2.12 2.44 1auaA1 VAL 154 HG13 -0.09 -0.00 -0.14 -0.04 0.97 0.70 1auaA1 VAL 154 HG23 -0.47 0.05 0.01 -0.04 0.95 0.50 1auaA1 VAL 155 H -0.06 0.41 -0.07 -0.55 8.24 7.96 1auaA1 VAL 155 HA -0.01 0.11 0.39 -0.75 4.13 3.87 1auaA1 VAL 155 HB 0.03 -0.00 0.07 -0.04 2.12 2.17 1auaA1 VAL 155 HG13 0.08 -0.01 -0.09 -0.04 0.97 0.91 1auaA1 VAL 155 HG23 0.10 0.06 0.03 -0.04 0.95 1.10 1auaA1 GLN 156 H -0.11 0.36 -0.11 -0.55 8.47 8.06 1auaA1 GLN 156 HA -0.24 0.04 0.58 -0.75 4.36 3.98 1auaA1 GLN 156 HB2 -0.22 0.40 0.27 -0.04 2.15 2.56 1auaA1 GLN 156 HB3 -0.77 0.02 -0.00 -0.04 2.02 1.23 1auaA1 GLN 156 HG2 -0.28 -0.08 0.05 -0.04 2.40 2.05 1auaA1 GLN 156 HG3 -0.26 -0.03 0.05 -0.04 2.39 2.12 1auaA1 GLN 156 HE21 -0.43 0.01 0.02 -0.04 6.97 6.52 1auaA1 GLN 156 HE22 -0.39 0.01 0.00 -0.04 7.69 7.27 1auaA1 TYR 157 H -0.05 0.29 -0.12 -0.55 8.29 7.87 1auaA1 TYR 157 HA 0.02 0.22 1.07 -0.75 4.56 5.11 1auaA1 TYR 157 HB2 -0.18 0.04 0.19 -0.04 3.06 3.08 1auaA1 TYR 157 HB3 -0.01 -0.03 0.02 -0.04 2.98 2.92 1auaA1 TYR 157 HD2 -0.10 0.05 -0.00 -0.04 7.15 7.06 1auaA1 TYR 157 HE2 -0.10 0.16 -0.21 -0.04 6.85 6.65 1auaA1 ARG 158 H -0.17 0.61 0.27 -0.55 8.46 8.62 1auaA1 ARG 158 HA -0.05 -0.05 0.51 -0.75 4.34 4.00 1auaA1 ARG 158 HB2 -0.47 0.03 0.26 -0.04 1.90 1.68 1auaA1 ARG 158 HB3 -0.65 -0.04 -0.01 -0.04 1.80 1.07 1auaA1 ARG 158 HG2 -2.17 -0.07 -0.03 -0.04 1.67 -0.64 1auaA1 ARG 158 HG3 -0.82 0.08 -0.07 -0.04 1.67 0.82 1auaA1 ARG 158 HD2 -1.15 -0.00 -0.09 -0.04 3.22 1.94 1auaA1 ARG 158 HD3 -1.67 -0.04 -0.07 -0.04 3.22 1.40 1auaA1 LEU 159 H -0.13 0.92 0.14 -0.55 8.37 8.76 1auaA1 LEU 159 HA -0.06 0.01 0.47 -0.75 4.35 4.01 1auaA1 LEU 159 HB2 -0.07 0.07 0.12 -0.04 1.64 1.73 1auaA1 LEU 159 HB3 -0.06 0.12 -0.00 -0.04 1.64 1.66 1auaA1 LEU 159 HG -0.07 -0.00 -0.18 -0.04 1.64 1.34 1auaA1 LEU 159 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.79 1auaA1 LEU 159 HD23 -0.01 -0.00 -0.27 -0.04 0.89 0.56 1auaA1 PRO 160 HA -1.15 0.08 0.45 -0.51 4.44 3.30 1auaA1 PRO 160 HB2 -0.29 -0.01 -0.01 -0.04 2.28 1.93 1auaA1 PRO 160 HB3 -1.14 -0.02 0.04 -0.04 2.02 0.86 1auaA1 PRO 160 HG2 -0.00 0.22 -0.05 -0.04 2.03 2.15 1auaA1 PRO 160 HG3 0.21 0.23 -0.15 -0.04 2.03 2.28 1auaA1 PRO 160 HD2 -0.08 -0.11 -0.46 -0.04 3.68 2.99 1auaA1 PRO 160 HD3 -0.12 0.23 -0.03 -0.04 3.65 3.69 1auaA1 ALA 161 H -0.01 0.43 -0.26 -0.55 8.40 8.02 1auaA1 ALA 161 HA 0.07 0.25 0.50 -0.75 4.34 4.40 1auaA1 ALA 161 HB3 0.22 -0.01 -0.00 -0.04 1.41 1.58 1auaA1 CYS 162 H 0.03 0.57 -0.08 -0.55 8.50 8.47 1auaA1 CYS 162 HA -0.04 -0.13 0.47 -0.75 4.58 4.12 1auaA1 CYS 162 HB2 0.01 0.13 0.22 -0.04 2.97 3.29 1auaA1 CYS 162 HB3 0.01 0.16 0.10 -0.04 2.97 3.19 1auaA1 SER 163 H -0.11 0.52 -0.14 -0.55 8.46 8.18 1auaA1 SER 163 HA -0.09 0.26 0.60 -0.75 4.49 4.50 1auaA1 SER 163 HB2 -0.02 -0.05 0.17 -0.04 3.95 4.00 1auaA1 SER 163 HB3 0.11 -0.07 0.04 -0.04 3.93 3.97 1auaA1 ARG 164 H -0.05 0.49 -0.05 -0.55 8.46 8.30 1auaA1 ARG 164 HA 0.03 -0.03 0.47 -0.75 4.34 4.06 1auaA1 ARG 164 HB2 0.07 0.17 0.26 -0.04 1.90 2.35 1auaA1 ARG 164 HB3 0.18 -0.07 0.11 -0.04 1.80 1.97 1auaA1 ARG 164 HG2 0.12 -0.05 0.18 -0.04 1.67 1.87 1auaA1 ARG 164 HG3 0.06 0.21 0.20 -0.04 1.67 2.10 1auaA1 ARG 164 HD2 0.12 0.21 -0.03 -0.04 3.22 3.47 1auaA1 ARG 164 HD3 0.14 -0.08 -0.07 -0.04 3.22 3.17 1auaA1 ALA 165 H -0.30 0.48 -0.12 -0.55 8.40 7.91 1auaA1 ALA 165 HA -0.69 0.01 0.48 -0.75 4.34 3.38 1auaA1 ALA 165 HB3 -0.79 -0.01 0.12 -0.04 1.41 0.68 1auaA1 ALA 166 H -0.23 0.55 -0.20 -0.55 8.40 7.97 1auaA1 ALA 166 HA -0.16 0.05 0.73 -0.75 4.34 4.21 1auaA1 ALA 166 HB3 -0.42 0.01 0.07 -0.04 1.41 1.02 1auaA1 GLY 167 H -0.12 0.38 -0.27 -0.55 8.43 7.87 1auaA1 GLY 167 HA2 -0.01 0.01 0.35 -0.51 4.01 3.85 1auaA1 GLY 167 HA3 0.00 -0.02 0.43 -0.51 4.01 3.91 1auaA1 HIS 168 H -0.37 0.23 -0.43 -0.55 8.41 7.29 1auaA1 HIS 168 HA 0.03 0.07 0.64 -0.75 4.63 4.61 1auaA1 HIS 168 HB2 0.03 -0.06 0.06 -0.04 3.26 3.26 1auaA1 HIS 168 HB3 0.02 0.02 -0.11 -0.04 3.20 3.08 1auaA1 HIS 168 HD2 0.01 0.04 -0.06 -0.04 6.97 6.92 1auaA1 HIS 168 HE1 0.02 0.22 0.02 -0.04 7.75 7.97 1auaA1 LEU 169 H 0.18 0.28 -0.24 -0.55 8.37 8.04 1auaA1 LEU 169 HA 0.14 0.29 0.08 -0.75 4.35 4.11 1auaA1 LEU 169 HB2 0.11 -0.06 -0.53 -0.04 1.64 1.11 1auaA1 LEU 169 HB3 0.12 -0.30 -0.04 -0.04 1.64 1.38 1auaA1 LEU 169 HG 0.09 -0.05 -0.23 -0.04 1.64 1.41 1auaA1 LEU 169 HD13 0.07 -0.05 -0.13 -0.04 0.93 0.78 1auaA1 LEU 169 HD23 0.17 0.03 -0.29 -0.04 0.89 0.77 1auaA1 VAL 170 H 0.16 -0.07 -0.07 -0.55 8.24 7.71 1auaA1 VAL 170 HA 0.12 -0.12 0.31 -0.75 4.13 3.68 1auaA1 VAL 170 HB 0.01 0.34 0.47 -0.04 2.12 2.90 1auaA1 VAL 170 HG13 0.05 -0.00 -0.18 -0.04 0.97 0.79 1auaA1 VAL 170 HG23 0.04 0.02 -0.40 -0.04 0.95 0.57 1auaA1 GLU 171 H 0.07 0.00 0.12 -0.55 8.60 8.24 1auaA1 GLU 171 HA 0.05 0.24 0.80 -0.75 4.29 4.62 1auaA1 GLU 171 HB2 0.04 0.06 -0.06 -0.04 2.09 2.09 1auaA1 GLU 171 HB3 0.04 0.03 0.04 -0.04 1.99 2.06 1auaA1 GLU 171 HG2 0.07 0.04 -0.14 -0.04 2.34 2.27 1auaA1 GLU 171 HG3 0.07 -0.15 -0.08 -0.04 2.34 2.14 1auaA1 THR 172 H 0.05 -0.11 0.03 -0.55 8.28 7.71 1auaA1 THR 172 HA 0.04 0.35 0.97 -0.75 4.39 5.00 1auaA1 THR 172 HB 0.05 -0.09 -0.21 -0.04 4.32 4.04 1auaA1 THR 172 HG23 0.03 0.03 -0.31 -0.04 1.22 0.93 1auaA1 SER 173 H 0.06 0.44 0.33 -0.55 8.46 8.75 1auaA1 SER 173 HA 0.07 0.23 0.89 -0.75 4.49 4.93 1auaA1 SER 173 HB2 0.12 0.07 0.05 -0.04 3.95 4.15 1auaA1 SER 173 HB3 0.08 0.03 -0.05 -0.04 3.93 3.95 1auaA1 CYS 174 H 0.06 0.83 0.21 -0.55 8.50 9.05 1auaA1 CYS 174 HA 0.07 0.15 1.04 -0.75 4.58 5.08 1auaA1 CYS 174 HB2 0.04 -0.03 -0.07 -0.04 2.97 2.87 1auaA1 CYS 174 HB3 -0.00 0.04 0.02 -0.04 2.97 2.99 1auaA1 THR 175 H 0.07 0.52 0.27 -0.55 8.28 8.58 1auaA1 THR 175 HA -0.21 0.33 1.28 -0.75 4.39 5.03 1auaA1 THR 175 HB 0.25 0.00 0.02 -0.04 4.32 4.55 1auaA1 THR 175 HG23 0.25 0.02 0.03 -0.04 1.22 1.48 1auaA1 ILE 176 H -0.58 0.87 0.43 -0.55 8.25 8.42 1auaA1 ILE 176 HA -0.39 0.21 0.98 -0.75 4.18 4.23 1auaA1 ILE 176 HB -1.18 -0.01 0.12 -0.04 1.89 0.78 1auaA1 ILE 176 HG12 -0.50 0.00 -0.10 -0.04 1.49 0.86 1auaA1 ILE 176 HG13 -0.56 -0.00 -0.58 -0.04 1.21 0.02 1auaA1 ILE 176 HG23 -0.49 -0.03 -0.19 -0.04 0.93 0.18 1auaA1 ILE 176 HD13 -0.77 -0.00 -0.15 -0.04 0.88 -0.08 1auaA1 MET 177 H -0.40 0.84 0.38 -0.55 8.47 8.74 1auaA1 MET 177 HA -0.21 0.25 1.12 -0.75 4.52 4.93 1auaA1 MET 177 HB2 -0.23 0.01 0.03 -0.04 2.15 1.92 1auaA1 MET 177 HB3 -0.26 -0.00 0.19 -0.04 2.03 1.92 1auaA1 MET 177 HG2 -0.07 -0.07 -0.19 -0.04 2.63 2.27 1auaA1 MET 177 HG3 -0.03 0.04 0.11 -0.04 2.56 2.63 1auaA1 MET 177 HE3 0.20 0.01 -0.06 -0.04 2.10 2.20 1auaA1 ASP 178 H -0.08 0.55 0.41 -0.55 8.40 8.74 1auaA1 ASP 178 HA -0.09 0.19 0.88 -0.75 4.63 4.86 1auaA1 ASP 178 HB2 0.09 0.06 -0.03 -0.04 2.71 2.80 1auaA1 ASP 178 HB3 0.06 -0.09 0.20 -0.04 2.70 2.83 1auaA1 LEU 179 H -0.07 0.67 0.20 -0.55 8.37 8.62 1auaA1 LEU 179 HA -0.06 0.04 0.76 -0.75 4.35 4.34 1auaA1 LEU 179 HB2 -0.10 0.28 -0.08 -0.04 1.64 1.70 1auaA1 LEU 179 HB3 -0.12 -0.10 0.16 -0.04 1.64 1.54 1auaA1 LEU 179 HG -0.14 0.09 -0.14 -0.04 1.64 1.41 1auaA1 LEU 179 HD13 -0.40 -0.02 -0.04 -0.04 0.93 0.43 1auaA1 LEU 179 HD23 -0.11 -0.01 -0.24 -0.04 0.89 0.48 1auaA1 LYS 180 H -0.00 0.02 -0.21 -0.55 8.42 7.67 1auaA1 LYS 180 HA 0.02 0.03 0.46 -0.75 4.32 4.07 1auaA1 LYS 180 HB2 0.04 -0.02 0.09 -0.04 1.87 1.93 1auaA1 LYS 180 HB3 0.04 -0.00 0.07 -0.04 1.79 1.85 1auaA1 LYS 180 HG2 0.04 0.02 -0.03 -0.04 1.46 1.45 1auaA1 LYS 180 HG3 0.03 0.06 -0.15 -0.04 1.46 1.35 1auaA1 LYS 180 HD2 0.05 -0.02 0.04 -0.04 1.69 1.72 1auaA1 LYS 180 HD3 0.07 -0.03 0.03 -0.04 1.68 1.72 1auaA1 LYS 180 HE2 0.05 -0.02 0.01 -0.04 2.99 2.99 1auaA1 LYS 180 HE3 0.05 0.02 0.00 -0.04 2.99 3.02 1auaA1 GLY 181 H 0.01 0.09 0.32 -0.55 8.43 8.29 1auaA1 GLY 181 HA2 0.01 -0.07 0.35 -0.51 4.01 3.78 1auaA1 GLY 181 HA3 0.01 0.29 0.76 -0.51 4.01 4.55 1auaA1 ILE 182 H -0.02 0.41 0.16 -0.55 8.25 8.25 1auaA1 ILE 182 HA -0.03 0.17 0.60 -0.75 4.18 4.17 1auaA1 ILE 182 HB -0.06 -0.05 -0.08 -0.04 1.89 1.66 1auaA1 ILE 182 HG12 -0.06 0.56 0.28 -0.04 1.49 2.24 1auaA1 ILE 182 HG13 -0.04 -0.12 0.09 -0.04 1.21 1.10 1auaA1 ILE 182 HG23 -0.08 -0.02 -0.04 -0.04 0.93 0.75 1auaA1 ILE 182 HD13 -0.14 -0.03 0.01 -0.04 0.88 0.68 1auaA1 SER 183 H -0.02 0.19 0.26 -0.55 8.46 8.34 1auaA1 SER 183 HA 0.01 0.20 0.76 -0.75 4.49 4.70 1auaA1 SER 183 HB2 0.02 -0.08 0.18 -0.04 3.95 4.03 1auaA1 SER 183 HB3 0.01 0.24 -0.05 -0.04 3.93 4.10 1auaA1 ILE 184 H 0.03 0.23 0.18 -0.55 8.25 8.14 1auaA1 ILE 184 HA -0.02 0.13 0.49 -0.75 4.18 4.02 1auaA1 ILE 184 HB 0.08 -0.01 0.17 -0.04 1.89 2.09 1auaA1 ILE 184 HG12 0.03 0.03 0.05 -0.04 1.49 1.55 1auaA1 ILE 184 HG13 0.04 -0.03 0.11 -0.04 1.21 1.29 1auaA1 ILE 184 HG23 0.21 0.03 -0.03 -0.04 0.93 1.09 1auaA1 ILE 184 HD13 0.07 0.02 0.04 -0.04 0.88 0.96 1auaA1 SER 185 H 0.06 0.07 -0.06 -0.55 8.46 7.98 1auaA1 SER 185 HA 0.13 0.12 0.33 -0.75 4.49 4.32 1auaA1 SER 185 HB2 0.04 0.05 0.12 -0.04 3.95 4.12 1auaA1 SER 185 HB3 0.03 -0.06 0.15 -0.04 3.93 4.01 1auaA1 SER 186 H 0.02 0.10 -0.07 -0.55 8.46 7.97 1auaA1 SER 186 HA 0.02 0.03 0.42 -0.75 4.49 4.20 1auaA1 SER 186 HB2 -0.03 0.10 0.06 -0.04 3.95 4.04 1auaA1 SER 186 HB3 -0.01 0.04 0.12 -0.04 3.93 4.04 1auaA1 ALA 187 H -0.01 0.36 -0.41 -0.55 8.40 7.79 1auaA1 ALA 187 HA -0.05 0.04 0.41 -0.75 4.34 3.98 1auaA1 ALA 187 HB3 -0.13 0.04 0.12 -0.04 1.41 1.40 1auaA1 TYR 188 H 0.09 0.52 -0.12 -0.55 8.29 8.22 1auaA1 TYR 188 HA 0.02 0.02 0.51 -0.75 4.56 4.36 1auaA1 TYR 188 HB2 0.01 0.16 0.22 -0.04 3.06 3.41 1auaA1 TYR 188 HB3 0.01 -0.04 0.01 -0.04 2.98 2.93 1auaA1 TYR 188 HD2 0.02 0.00 0.00 -0.04 7.15 7.13 1auaA1 TYR 188 HE2 0.02 -0.02 -0.00 -0.04 6.85 6.80 1auaA1 SER 189 H 0.10 0.34 -0.13 -0.55 8.46 8.22 1auaA1 SER 189 HA 0.08 0.08 0.51 -0.75 4.49 4.40 1auaA1 SER 189 HB2 0.04 -0.08 0.11 -0.04 3.95 3.98 1auaA1 SER 189 HB3 0.05 0.02 0.08 -0.04 3.93 4.04 1auaA1 VAL 190 H 0.04 0.38 -0.38 -0.55 8.24 7.74 1auaA1 VAL 190 HA 0.10 0.17 1.03 -0.75 4.13 4.68 1auaA1 VAL 190 HB 0.11 -0.10 0.12 -0.04 2.12 2.21 1auaA1 VAL 190 HG13 -0.10 0.03 -0.06 -0.04 0.97 0.81 1auaA1 VAL 190 HG23 0.00 0.06 -0.01 -0.04 0.95 0.97 1auaA1 MET 191 H 0.08 0.37 -0.10 -0.55 8.47 8.27 1auaA1 MET 191 HA 0.05 0.03 0.35 -0.75 4.52 4.20 1auaA1 MET 191 HB2 0.11 0.14 0.16 -0.04 2.15 2.51 1auaA1 MET 191 HB3 0.07 -0.02 -0.04 -0.04 2.03 2.00 1auaA1 MET 191 HG2 -0.00 -0.05 0.06 -0.04 2.63 2.60 1auaA1 MET 191 HG3 -0.03 0.25 0.11 -0.04 2.56 2.85 1auaA1 MET 191 HE3 0.05 -0.00 -0.02 -0.04 2.10 2.09 1auaA1 SER 192 H 0.10 0.19 -0.28 -0.55 8.46 7.93 1auaA1 SER 192 HA 0.06 0.10 0.47 -0.75 4.49 4.37 1auaA1 SER 192 HB2 0.08 0.05 0.06 -0.04 3.95 4.09 1auaA1 SER 192 HB3 0.11 0.00 0.03 -0.04 3.93 4.04 1auaA1 TYR 193 H 0.23 0.20 -0.11 -0.55 8.29 8.06 1auaA1 TYR 193 HA 0.09 0.06 0.48 -0.75 4.56 4.44 1auaA1 TYR 193 HB2 0.13 -0.04 0.10 -0.04 3.06 3.21 1auaA1 TYR 193 HB3 0.14 0.12 0.15 -0.04 2.98 3.35 1auaA1 TYR 193 HD2 0.20 -0.00 -0.07 -0.04 7.15 7.23 1auaA1 TYR 193 HE2 0.08 0.01 -0.22 -0.04 6.85 6.67 1auaA1 VAL 194 H 0.16 0.58 -0.07 -0.55 8.24 8.36 1auaA1 VAL 194 HA -0.06 0.05 0.40 -0.75 4.13 3.76 1auaA1 VAL 194 HB 0.06 0.06 0.05 -0.04 2.12 2.25 1auaA1 VAL 194 HG13 0.03 0.00 -0.14 -0.04 0.97 0.83 1auaA1 VAL 194 HG23 0.17 0.01 -0.04 -0.04 0.95 1.06 1auaA1 ARG 195 H 0.02 0.59 -0.16 -0.55 8.46 8.36 1auaA1 ARG 195 HA -0.01 0.03 0.41 -0.75 4.34 4.01 1auaA1 ARG 195 HB2 0.01 0.01 0.12 -0.04 1.90 1.99 1auaA1 ARG 195 HB3 0.01 0.05 0.18 -0.04 1.80 2.00 1auaA1 ARG 195 HG2 -0.03 0.00 -0.15 -0.04 1.67 1.46 1auaA1 ARG 195 HG3 -0.02 -0.03 0.04 -0.04 1.67 1.62 1auaA1 ARG 195 HD2 -0.03 -0.01 -0.03 -0.04 3.22 3.12 1auaA1 ARG 195 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1auaA1 GLU 196 H -0.02 0.47 -0.24 -0.55 8.60 8.26 1auaA1 GLU 196 HA 0.01 0.05 0.49 -0.75 4.29 4.08 1auaA1 GLU 196 HB2 -0.01 0.08 0.22 -0.04 2.09 2.35 1auaA1 GLU 196 HB3 0.02 -0.03 -0.02 -0.04 1.99 1.91 1auaA1 GLU 196 HG2 0.03 0.08 0.06 -0.04 2.34 2.47 1auaA1 GLU 196 HG3 0.07 -0.07 -0.01 -0.04 2.34 2.28 1auaA1 ALA 197 H -0.23 0.70 -0.04 -0.55 8.40 8.28 1auaA1 ALA 197 HA -0.13 0.02 0.43 -0.75 4.34 3.90 1auaA1 ALA 197 HB3 -0.37 0.01 0.06 -0.04 1.41 1.07 1auaA1 SER 198 H -0.08 0.52 -0.29 -0.55 8.46 8.06 1auaA1 SER 198 HA -0.09 -0.00 0.42 -0.75 4.49 4.07 1auaA1 SER 198 HB2 -0.04 0.11 0.14 -0.04 3.95 4.12 1auaA1 SER 198 HB3 -0.06 -0.04 -0.02 -0.04 3.93 3.76 1auaA1 TYR 199 H 0.02 0.35 -0.34 -0.55 8.29 7.77 1auaA1 TYR 199 HA -0.22 0.02 0.32 -0.75 4.56 3.93 1auaA1 TYR 199 HB2 -0.12 0.05 0.14 -0.04 3.06 3.09 1auaA1 TYR 199 HB3 -0.15 0.12 0.16 -0.04 2.98 3.07 1auaA1 TYR 199 HD2 -0.15 0.00 -0.05 -0.04 7.15 6.91 1auaA1 TYR 199 HE2 -0.08 -0.01 -0.05 -0.04 6.85 6.67 1auaA1 ILE 200 H -0.12 0.44 -0.15 -0.55 8.25 7.88 1auaA1 ILE 200 HA -0.58 0.01 0.30 -0.75 4.18 3.16 1auaA1 ILE 200 HB -0.10 0.08 0.12 -0.04 1.89 1.94 1auaA1 ILE 200 HG12 -0.23 -0.03 0.00 -0.04 1.49 1.19 1auaA1 ILE 200 HG13 -0.04 0.07 0.04 -0.04 1.21 1.24 1auaA1 ILE 200 HG23 -0.12 -0.01 -0.17 -0.04 0.93 0.59 1auaA1 ILE 200 HD13 0.02 -0.02 -0.04 -0.04 0.88 0.79 1auaA1 SER 201 H -0.21 0.42 -0.23 -0.55 8.46 7.88 1auaA1 SER 201 HA -0.24 0.13 0.71 -0.75 4.49 4.35 1auaA1 SER 201 HB2 -0.14 0.02 -0.07 -0.04 3.95 3.71 1auaA1 SER 201 HB3 -0.31 -0.00 0.02 -0.04 3.93 3.59 1auaA1 GLN 202 H -0.26 0.44 0.02 -0.55 8.47 8.13 1auaA1 GLN 202 HA -0.25 0.08 0.41 -0.75 4.36 3.84 1auaA1 GLN 202 HB2 -0.20 -0.00 0.20 -0.04 2.15 2.11 1auaA1 GLN 202 HB3 -0.18 -0.06 0.09 -0.04 2.02 1.83 1auaA1 GLN 202 HG2 -0.19 0.29 0.15 -0.04 2.40 2.61 1auaA1 GLN 202 HG3 -0.20 -0.00 -0.02 -0.04 2.39 2.13 1auaA1 GLN 202 HE21 -0.10 -0.05 -0.02 -0.04 6.97 6.75 1auaA1 GLN 202 HE22 -0.10 0.02 -0.07 -0.04 7.69 7.50 1auaA1 ASN 203 H -0.58 -0.02 -0.97 -0.55 8.53 6.42 1auaA1 ASN 203 HA -0.48 0.14 0.86 -0.75 4.76 4.54 1auaA1 ASN 203 HB2 -1.22 0.45 0.03 -0.04 2.88 2.10 1auaA1 ASN 203 HB3 -1.71 -0.04 -0.12 -0.04 2.79 0.88 1auaA1 ASN 203 HD21 -0.30 -0.08 -0.07 -0.04 7.03 6.54 1auaA1 ASN 203 HD22 -0.52 0.01 -0.25 -0.04 7.74 6.94 1auaA1 TYR 204 H -0.76 0.28 0.03 -0.55 8.29 7.29 1auaA1 TYR 204 HA -0.45 0.17 0.94 -0.75 4.56 4.47 1auaA1 TYR 204 HB2 -1.14 0.19 0.15 -0.04 3.06 2.22 1auaA1 TYR 204 HB3 -0.83 -0.07 0.18 -0.04 2.98 2.23 1auaA1 TYR 204 HD2 -1.08 0.05 -0.01 -0.04 7.15 6.07 1auaA1 TYR 204 HE2 -0.63 -0.02 -0.14 -0.04 6.85 6.02 1auaA1 TYR 205 H -0.37 0.36 0.04 -0.55 8.29 7.78 1auaA1 TYR 205 HA -0.26 0.12 0.63 -0.75 4.56 4.30 1auaA1 TYR 205 HB2 -0.62 -0.10 0.20 -0.04 3.06 2.51 1auaA1 TYR 205 HB3 -0.41 -0.05 0.17 -0.04 2.98 2.65 1auaA1 TYR 205 HD2 -0.41 0.04 -0.10 -0.04 7.15 6.65 1auaA1 TYR 205 HE2 -0.06 -0.05 -0.08 -0.04 6.85 6.61 1auaA1 PRO 206 HA -0.22 -0.02 0.49 -0.51 4.44 4.18 1auaA1 PRO 206 HB2 -0.32 0.03 -0.06 -0.04 2.28 1.89 1auaA1 PRO 206 HB3 -0.34 0.11 -0.08 -0.04 2.02 1.67 1auaA1 PRO 206 HG2 -0.70 0.01 -0.20 -0.04 2.03 1.10 1auaA1 PRO 206 HG3 -0.86 0.06 -0.14 -0.04 2.03 1.04 1auaA1 PRO 206 HD2 -0.51 0.14 -0.24 -0.04 3.68 3.03 1auaA1 PRO 206 HD3 -0.46 0.08 -0.43 -0.04 3.65 2.80 1auaA1 GLU 207 H -0.15 0.11 0.15 -0.55 8.60 8.17 1auaA1 GLU 207 HA -0.08 0.03 0.32 -0.75 4.29 3.81 1auaA1 GLU 207 HB2 -0.15 0.15 -0.28 -0.04 2.09 1.78 1auaA1 GLU 207 HB3 -0.07 -0.01 0.17 -0.04 1.99 2.04 1auaA1 GLU 207 HG2 -0.14 -0.03 -0.07 -0.04 2.34 2.06 1auaA1 GLU 207 HG3 -0.11 -0.02 -0.00 -0.04 2.34 2.17 1auaA1 ARG 208 H -0.07 0.15 -0.45 -0.55 8.46 7.54 1auaA1 ARG 208 HA 0.01 0.29 0.65 -0.75 4.34 4.54 1auaA1 ARG 208 HB2 -0.00 0.15 0.01 -0.04 1.90 2.03 1auaA1 ARG 208 HB3 0.07 -0.10 0.07 -0.04 1.80 1.79 1auaA1 ARG 208 HG2 -0.02 0.12 -0.34 -0.04 1.67 1.39 1auaA1 ARG 208 HG3 0.07 -0.08 -0.03 -0.04 1.67 1.59 1auaA1 ARG 208 HD2 0.05 -0.07 0.06 -0.04 3.22 3.22 1auaA1 ARG 208 HD3 0.02 0.18 0.00 -0.04 3.22 3.39 1auaA1 MET 209 H -0.02 0.03 -0.17 -0.55 8.47 7.76 1auaA1 MET 209 HA 0.06 0.12 0.81 -0.75 4.52 4.75 1auaA1 MET 209 HB2 0.00 -0.01 -0.01 -0.04 2.15 2.08 1auaA1 MET 209 HB3 -0.03 -0.03 0.06 -0.04 2.03 1.99 1auaA1 MET 209 HG2 0.08 0.04 -0.52 -0.04 2.63 2.19 1auaA1 MET 209 HG3 0.11 0.00 -0.14 -0.04 2.56 2.49 1auaA1 MET 209 HE3 -0.37 -0.01 -0.10 -0.04 2.10 1.58 1auaA1 GLY 210 H 0.08 0.43 0.29 -0.55 8.43 8.67 1auaA1 GLY 210 HA2 0.05 0.18 0.80 -0.51 4.01 4.53 1auaA1 GLY 210 HA3 0.07 -0.01 0.23 -0.51 4.01 3.79 1auaA1 LYS 211 H 0.11 0.25 0.33 -0.55 8.42 8.56 1auaA1 LYS 211 HA 0.15 0.26 0.78 -0.75 4.32 4.75 1auaA1 LYS 211 HB2 0.16 -0.12 0.07 -0.04 1.87 1.93 1auaA1 LYS 211 HB3 0.24 0.03 0.02 -0.04 1.79 2.04 1auaA1 LYS 211 HG2 0.12 0.16 -0.48 -0.04 1.46 1.22 1auaA1 LYS 211 HG3 0.13 -0.09 -0.11 -0.04 1.46 1.35 1auaA1 LYS 211 HD2 0.17 -0.08 -0.01 -0.04 1.69 1.74 1auaA1 LYS 211 HD3 0.24 0.16 0.18 -0.04 1.68 2.21 1auaA1 LYS 211 HE2 0.11 -0.11 -0.02 -0.04 2.99 2.94 1auaA1 LYS 211 HE3 0.19 0.00 0.03 -0.04 2.99 3.17 1auaA1 PHE 212 H 0.16 0.94 0.31 -0.55 8.34 9.20 1auaA1 PHE 212 HA 0.04 0.13 0.96 -0.75 4.62 5.00 1auaA1 PHE 212 HB2 0.00 -0.02 -0.21 -0.04 3.15 2.89 1auaA1 PHE 212 HB3 -0.02 -0.02 0.06 -0.04 3.06 3.03 1auaA1 PHE 212 HD2 -0.02 -0.01 -0.08 -0.04 7.28 7.13 1auaA1 PHE 212 HE2 0.01 -0.03 -0.11 -0.04 7.38 7.20 1auaA1 PHE 212 HZ 0.00 -0.05 -0.09 -0.04 7.32 7.13 1auaA1 TYR 213 H -0.27 0.63 0.32 -0.55 8.29 8.41 1auaA1 TYR 213 HA -0.08 0.29 1.16 -0.75 4.56 5.17 1auaA1 TYR 213 HB2 -0.31 0.02 0.20 -0.04 3.06 2.93 1auaA1 TYR 213 HB3 -0.21 -0.06 -0.08 -0.04 2.98 2.60 1auaA1 TYR 213 HD2 -0.14 -0.00 -0.16 -0.04 7.15 6.80 1auaA1 TYR 213 HE2 -0.38 -0.01 -0.15 -0.04 6.85 6.27 1auaA1 ILE 214 H -0.08 0.77 0.40 -0.55 8.25 8.78 1auaA1 ILE 214 HA -0.22 0.23 1.07 -0.75 4.18 4.50 1auaA1 ILE 214 HB -0.02 -0.01 0.25 -0.04 1.89 2.07 1auaA1 ILE 214 HG12 -0.17 0.01 -0.03 -0.04 1.49 1.26 1auaA1 ILE 214 HG13 -0.11 0.02 -0.22 -0.04 1.21 0.85 1auaA1 ILE 214 HG23 -0.08 -0.02 -0.11 -0.04 0.93 0.68 1auaA1 ILE 214 HD13 0.26 -0.01 -0.07 -0.04 0.88 1.01 1auaA1 ILE 215 H -0.17 0.62 0.31 -0.55 8.25 8.46 1auaA1 ILE 215 HA -0.04 0.26 0.97 -0.75 4.18 4.61 1auaA1 ILE 215 HB -0.73 -0.01 0.04 -0.04 1.89 1.15 1auaA1 ILE 215 HG12 -0.28 0.13 -0.10 -0.04 1.49 1.19 1auaA1 ILE 215 HG13 -0.27 -0.14 -0.13 -0.04 1.21 0.64 1auaA1 ILE 215 HG23 -0.23 0.01 -0.20 -0.04 0.93 0.48 1auaA1 ILE 215 HD13 -0.60 0.01 -0.12 -0.04 0.88 0.13 1auaA1 ASN 216 H 0.06 0.58 0.09 -0.55 8.53 8.72 1auaA1 ASN 216 HA 0.09 -0.03 0.05 -0.75 4.76 4.12 1auaA1 ASN 216 HB2 -0.02 -0.05 -0.17 -0.04 2.88 2.60 1auaA1 ASN 216 HB3 0.04 -0.04 0.12 -0.04 2.79 2.86 1auaA1 ASN 216 HD21 0.21 0.09 -0.02 -0.04 7.03 7.27 1auaA1 ASN 216 HD22 0.03 -0.09 -0.08 -0.04 7.74 7.56 1auaA1 ALA 217 H 0.05 0.42 -0.13 -0.55 8.40 8.19 1auaA1 ALA 217 HA -0.08 0.09 0.45 -0.75 4.34 4.05 1auaA1 ALA 217 HB3 0.13 0.00 -0.11 -0.04 1.41 1.40 1auaA1 PRO 218 HA 0.11 0.09 0.47 -0.51 4.44 4.60 1auaA1 PRO 218 HB2 0.10 -0.08 0.03 -0.04 2.28 2.29 1auaA1 PRO 218 HB3 0.05 0.13 0.11 -0.04 2.02 2.27 1auaA1 PRO 218 HG2 0.10 -0.14 0.05 -0.04 2.03 1.99 1auaA1 PRO 218 HG3 -0.03 0.10 0.04 -0.04 2.03 2.10 1auaA1 PRO 218 HD2 -0.21 0.09 0.19 -0.04 3.68 3.70 1auaA1 PRO 218 HD3 -0.08 0.27 0.19 -0.04 3.65 3.99 1auaA1 PHE 219 H 0.26 0.17 0.14 -0.55 8.34 8.36 1auaA1 PHE 219 HA 0.08 0.11 0.32 -0.75 4.62 4.36 1auaA1 PHE 219 HB2 0.05 0.04 0.15 -0.04 3.15 3.35 1auaA1 PHE 219 HB3 0.05 -0.04 0.14 -0.04 3.06 3.17 1auaA1 PHE 219 HD2 0.04 -0.02 -0.04 -0.04 7.28 7.22 1auaA1 PHE 219 HE2 0.02 0.03 -0.03 -0.04 7.38 7.36 1auaA1 PHE 219 HZ 0.01 0.05 -0.03 -0.04 7.32 7.31 1auaA1 GLY 220 H 0.19 0.11 -0.06 -0.55 8.43 8.13 1auaA1 GLY 220 HA2 -0.12 0.10 0.38 -0.51 4.01 3.86 1auaA1 GLY 220 HA3 0.06 0.06 0.29 -0.51 4.01 3.91 1auaA1 PHE 221 H 0.20 0.08 -0.37 -0.55 8.34 7.70 1auaA1 PHE 221 HA 0.01 0.07 0.36 -0.75 4.62 4.30 1auaA1 PHE 221 HB2 0.01 -0.07 0.03 -0.04 3.15 3.08 1auaA1 PHE 221 HB3 0.01 0.15 0.02 -0.04 3.06 3.20 1auaA1 PHE 221 HD2 0.00 -0.01 -0.18 -0.04 7.28 7.06 1auaA1 PHE 221 HE2 -0.01 0.02 -0.07 -0.04 7.38 7.27 1auaA1 PHE 221 HZ 0.02 0.03 -0.07 -0.04 7.32 7.27 1auaA1 SER 222 H 0.15 0.60 -0.14 -0.55 8.46 8.53 1auaA1 SER 222 HA 0.09 0.04 0.34 -0.75 4.49 4.21 1auaA1 SER 222 HB2 0.13 0.02 -0.19 -0.04 3.95 3.87 1auaA1 SER 222 HB3 0.01 0.02 -0.05 -0.04 3.93 3.88 1auaA1 THR 223 H -0.25 0.55 -0.27 -0.55 8.28 7.76 1auaA1 THR 223 HA -0.21 0.04 0.44 -0.75 4.39 3.90 1auaA1 THR 223 HB -0.35 0.08 0.12 -0.04 4.32 4.13 1auaA1 THR 223 HG23 -0.23 -0.01 -0.09 -0.04 1.22 0.85 1auaA1 ALA 224 H -0.18 0.45 -0.13 -0.55 8.40 8.00 1auaA1 ALA 224 HA -0.42 0.02 0.34 -0.75 4.34 3.52 1auaA1 ALA 224 HB3 -0.06 0.04 0.10 -0.04 1.41 1.44 1auaA1 PHE 225 H -0.03 0.33 -0.33 -0.55 8.34 7.76 1auaA1 PHE 225 HA -0.02 0.02 0.39 -0.75 4.62 4.26 1auaA1 PHE 225 HB2 -0.16 -0.00 0.08 -0.04 3.15 3.03 1auaA1 PHE 225 HB3 -0.09 0.16 0.11 -0.04 3.06 3.20 1auaA1 PHE 225 HD2 -0.03 0.02 -0.04 -0.04 7.28 7.19 1auaA1 PHE 225 HE2 -0.06 0.02 -0.02 -0.04 7.38 7.28 1auaA1 PHE 225 HZ -0.12 0.19 -0.03 -0.04 7.32 7.31 1auaA1 ARG 226 H -0.05 0.36 -0.18 -0.55 8.46 8.04 1auaA1 ARG 226 HA -0.15 0.04 0.43 -0.75 4.34 3.91 1auaA1 ARG 226 HB2 -0.09 0.09 0.18 -0.04 1.90 2.04 1auaA1 ARG 226 HB3 -0.07 -0.05 0.13 -0.04 1.80 1.77 1auaA1 ARG 226 HG2 0.04 -0.01 0.07 -0.04 1.67 1.73 1auaA1 ARG 226 HG3 0.06 0.20 0.11 -0.04 1.67 2.00 1auaA1 ARG 226 HD2 0.01 -0.05 -0.02 -0.04 3.22 3.12 1auaA1 ARG 226 HD3 0.01 -0.02 0.04 -0.04 3.22 3.20 1auaA1 LEU 227 H -0.34 0.30 -0.52 -0.55 8.37 7.26 1auaA1 LEU 227 HA -0.15 0.15 0.83 -0.75 4.35 4.42 1auaA1 LEU 227 HB2 -0.63 0.10 0.08 -0.04 1.64 1.15 1auaA1 LEU 227 HB3 -0.28 -0.05 0.02 -0.04 1.64 1.30 1auaA1 LEU 227 HG -0.20 0.06 -0.09 -0.04 1.64 1.36 1auaA1 LEU 227 HD13 -0.18 -0.03 -0.05 -0.04 0.93 0.64 1auaA1 LEU 227 HD23 -0.08 0.00 -0.01 -0.04 0.89 0.76 1auaA1 PHE 228 H -0.33 0.35 0.02 -0.55 8.34 7.83 1auaA1 PHE 228 HA 0.31 0.13 0.77 -0.75 4.62 5.07 1auaA1 PHE 228 HB2 -0.11 0.05 0.05 -0.04 3.15 3.10 1auaA1 PHE 228 HB3 0.01 -0.06 0.09 -0.04 3.06 3.06 1auaA1 PHE 228 HD2 0.00 -0.00 -0.11 -0.04 7.28 7.13 1auaA1 PHE 228 HE2 -0.07 -0.05 -0.05 -0.04 7.38 7.17 1auaA1 PHE 228 HZ -0.05 -0.05 -0.02 -0.04 7.32 7.16 1auaA1 LYS 229 H -0.25 0.24 -0.23 -0.55 8.42 7.63 1auaA1 LYS 229 HA -0.40 0.01 0.42 -0.75 4.32 3.59 1auaA1 LYS 229 HB2 -0.26 0.09 0.06 -0.04 1.87 1.72 1auaA1 LYS 229 HB3 -0.26 -0.02 -0.03 -0.04 1.79 1.44 1auaA1 LYS 229 HG2 -0.83 0.26 0.06 -0.04 1.46 0.91 1auaA1 LYS 229 HG3 -0.29 -0.05 0.03 -0.04 1.46 1.11 1auaA1 LYS 229 HD2 -0.51 -0.04 0.07 -0.04 1.69 1.17 1auaA1 LYS 229 HD3 -0.61 -0.02 0.02 -0.04 1.68 1.03 1auaA1 LYS 229 HE2 -0.19 -0.01 -0.02 -0.04 2.99 2.74 1auaA1 LYS 229 HE3 -0.15 0.04 0.03 -0.04 2.99 2.86 1auaA1 PRO 230 HA -0.29 0.10 0.41 -0.51 4.44 4.14 1auaA1 PRO 230 HB2 -0.70 0.00 0.03 -0.04 2.28 1.57 1auaA1 PRO 230 HB3 -0.35 -0.01 0.08 -0.04 2.02 1.70 1auaA1 PRO 230 HG2 -1.44 0.07 -0.11 -0.04 2.03 0.51 1auaA1 PRO 230 HG3 -0.43 0.02 0.01 -0.04 2.03 1.58 1auaA1 PRO 230 HD2 -0.24 0.04 -0.38 -0.04 3.68 3.06 1auaA1 PRO 230 HD3 -0.26 0.11 0.02 -0.04 3.65 3.48 1auaA1 PHE 231 H -0.20 0.37 -0.65 -0.55 8.34 7.31 1auaA1 PHE 231 HA -0.03 0.16 0.91 -0.75 4.62 4.90 1auaA1 PHE 231 HB2 -0.00 0.06 0.02 -0.04 3.15 3.19 1auaA1 PHE 231 HB3 -0.03 -0.07 0.09 -0.04 3.06 3.01 1auaA1 PHE 231 HD2 0.06 -0.00 0.02 -0.04 7.28 7.32 1auaA1 PHE 231 HE2 0.01 0.09 0.02 -0.04 7.38 7.46 1auaA1 PHE 231 HZ -0.00 -0.04 -0.01 -0.04 7.32 7.22 1auaA1 LEU 232 H -0.04 0.36 0.04 -0.55 8.37 8.17 1auaA1 LEU 232 HA 0.00 0.01 0.68 -0.75 4.35 4.29 1auaA1 LEU 232 HB2 -0.08 0.11 0.10 -0.04 1.64 1.72 1auaA1 LEU 232 HB3 -0.02 -0.08 0.03 -0.04 1.64 1.53 1auaA1 LEU 232 HG 0.00 0.22 -0.01 -0.04 1.64 1.81 1auaA1 LEU 232 HD13 -0.06 -0.02 -0.08 -0.04 0.93 0.73 1auaA1 LEU 232 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.81 1auaA1 ASP 233 H -0.02 0.07 0.16 -0.55 8.40 8.06 1auaA1 ASP 233 HA -0.02 0.19 0.39 -0.75 4.63 4.44 1auaA1 ASP 233 HB2 -0.02 -0.03 0.12 -0.04 2.71 2.74 1auaA1 ASP 233 HB3 -0.02 0.09 0.15 -0.04 2.70 2.88 1auaA1 PRO 234 HA -0.05 0.11 0.43 -0.51 4.44 4.43 1auaA1 PRO 234 HB2 -0.02 0.05 0.03 -0.04 2.28 2.30 1auaA1 PRO 234 HB3 -0.04 0.08 0.13 -0.04 2.02 2.15 1auaA1 PRO 234 HG2 -0.02 -0.01 0.07 -0.04 2.03 2.03 1auaA1 PRO 234 HG3 -0.02 0.07 0.08 -0.04 2.03 2.12 1auaA1 PRO 234 HD2 -0.02 0.04 0.25 -0.04 3.68 3.91 1auaA1 PRO 234 HD3 -0.03 0.24 0.20 -0.04 3.65 4.01 1auaA1 VAL 235 H -0.02 0.05 -0.43 -0.55 8.24 7.29 1auaA1 VAL 235 HA -0.01 0.15 0.46 -0.75 4.13 3.99 1auaA1 VAL 235 HB -0.02 -0.02 -0.00 -0.04 2.12 2.04 1auaA1 VAL 235 HG13 -0.01 0.02 0.00 -0.04 0.97 0.95 1auaA1 VAL 235 HG23 -0.00 0.00 0.02 -0.04 0.95 0.92 1auaA1 THR 236 H -0.02 0.34 -0.16 -0.55 8.28 7.89 1auaA1 THR 236 HA -0.02 0.17 0.73 -0.75 4.39 4.52 1auaA1 THR 236 HB -0.02 0.08 0.09 -0.04 4.32 4.43 1auaA1 THR 236 HG23 0.00 0.00 -0.03 -0.04 1.22 1.15 1auaA1 VAL 237 H -0.04 0.32 -0.10 -0.55 8.24 7.86 1auaA1 VAL 237 HA -0.03 0.11 0.58 -0.75 4.13 4.03 1auaA1 VAL 237 HB -0.12 -0.00 0.10 -0.04 2.12 2.06 1auaA1 VAL 237 HG13 -0.11 0.04 -0.05 -0.04 0.97 0.82 1auaA1 VAL 237 HG23 -0.07 -0.01 -0.05 -0.04 0.95 0.77 1auaA1 SER 238 H -0.04 0.12 -0.56 -0.55 8.46 7.43 1auaA1 SER 238 HA -0.05 0.09 0.52 -0.75 4.49 4.29 1auaA1 SER 238 HB2 0.03 -0.04 0.09 -0.04 3.95 3.99 1auaA1 SER 238 HB3 -0.01 0.08 0.10 -0.04 3.93 4.06 1auaA1 LYS 239 H -0.03 0.08 -0.43 -0.55 8.42 7.48 1auaA1 LYS 239 HA 0.12 0.23 0.94 -0.75 4.32 4.86 1auaA1 LYS 239 HB2 0.01 -0.00 0.05 -0.04 1.87 1.89 1auaA1 LYS 239 HB3 0.06 -0.13 -0.15 -0.04 1.79 1.53 1auaA1 LYS 239 HG2 0.05 0.28 -0.01 -0.04 1.46 1.74 1auaA1 LYS 239 HG3 0.02 0.01 -0.07 -0.04 1.46 1.38 1auaA1 LYS 239 HD2 -0.01 -0.08 -0.01 -0.04 1.69 1.55 1auaA1 LYS 239 HD3 0.01 -0.01 -0.14 -0.04 1.68 1.51 1auaA1 LYS 239 HE2 0.02 0.04 0.06 -0.04 2.99 3.06 1auaA1 LYS 239 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 1auaA1 ILE 240 H -0.06 0.39 0.09 -0.55 8.25 8.13 1auaA1 ILE 240 HA 0.10 0.21 0.92 -0.75 4.18 4.65 1auaA1 ILE 240 HB 0.08 0.00 0.09 -0.04 1.89 2.02 1auaA1 ILE 240 HG12 0.01 0.20 0.10 -0.04 1.49 1.76 1auaA1 ILE 240 HG13 0.02 -0.07 -0.02 -0.04 1.21 1.10 1auaA1 ILE 240 HG23 -0.02 -0.04 -0.16 -0.04 0.93 0.67 1auaA1 ILE 240 HD13 -0.00 -0.01 -0.17 -0.04 0.88 0.66 1auaA1 PHE 241 H -0.02 0.67 0.39 -0.55 8.34 8.82 1auaA1 PHE 241 HA -0.11 0.16 0.89 -0.75 4.62 4.81 1auaA1 PHE 241 HB2 -0.85 -0.01 0.15 -0.04 3.15 2.39 1auaA1 PHE 241 HB3 -0.18 -0.08 -0.05 -0.04 3.06 2.70 1auaA1 PHE 241 HD2 -0.31 0.00 -0.20 -0.04 7.28 6.73 1auaA1 PHE 241 HE2 -0.04 0.05 -0.14 -0.04 7.38 7.21 1auaA1 PHE 241 HZ 0.01 0.01 -0.07 -0.04 7.32 7.23 1auaA1 ILE 242 H -0.18 0.26 0.11 -0.55 8.25 7.90 1auaA1 ILE 242 HA -0.07 0.17 1.01 -0.75 4.18 4.53 1auaA1 ILE 242 HB -0.29 0.01 0.17 -0.04 1.89 1.74 1auaA1 ILE 242 HG12 -1.78 0.02 -0.15 -0.04 1.49 -0.46 1auaA1 ILE 242 HG13 -1.31 -0.01 -0.05 -0.04 1.21 -0.19 1auaA1 ILE 242 HG23 0.08 -0.01 -0.10 -0.04 0.93 0.85 1auaA1 ILE 242 HD13 -0.16 0.03 -0.20 -0.04 0.88 0.52 1auaA1 LEU 243 H 0.06 0.70 0.34 -0.55 8.37 8.92 1auaA1 LEU 243 HA 0.13 0.16 0.95 -0.75 4.35 4.83 1auaA1 LEU 243 HB2 0.17 -0.01 0.03 -0.04 1.64 1.79 1auaA1 LEU 243 HB3 0.17 0.01 0.07 -0.04 1.64 1.85 1auaA1 LEU 243 HG 0.19 -0.10 -0.48 -0.04 1.64 1.20 1auaA1 LEU 243 HD13 0.25 0.01 -0.07 -0.04 0.93 1.08 1auaA1 LEU 243 HD23 0.21 0.06 -0.08 -0.04 0.89 1.03 1auaA1 GLY 244 H 0.14 0.15 0.10 -0.55 8.43 8.27 1auaA1 GLY 244 HA2 0.12 0.22 0.58 -0.51 4.01 4.42 1auaA1 GLY 244 HA3 0.13 -0.00 0.42 -0.51 4.01 4.05 1auaA1 SER 245 H 0.13 0.18 0.14 -0.55 8.46 8.36 1auaA1 SER 245 HA 0.25 0.10 0.55 -0.75 4.49 4.63 1auaA1 SER 245 HB2 0.10 0.06 0.12 -0.04 3.95 4.18 1auaA1 SER 245 HB3 0.10 0.01 0.11 -0.04 3.93 4.11 1auaA1 SER 246 H 0.11 0.05 -0.23 -0.55 8.46 7.84 1auaA1 SER 246 HA -0.08 0.15 0.81 -0.75 4.49 4.61 1auaA1 SER 246 HB2 0.02 0.03 0.05 -0.04 3.95 4.02 1auaA1 SER 246 HB3 0.06 -0.01 0.18 -0.04 3.93 4.12 1auaA1 TYR 247 H -0.52 0.20 0.03 -0.55 8.29 7.45 1auaA1 TYR 247 HA 0.06 0.22 0.92 -0.75 4.56 5.01 1auaA1 TYR 247 HB2 0.04 0.03 -0.00 -0.04 3.06 3.09 1auaA1 TYR 247 HB3 0.07 0.06 -0.20 -0.04 2.98 2.86 1auaA1 TYR 247 HD2 0.06 0.02 -0.22 -0.04 7.15 6.97 1auaA1 TYR 247 HE2 0.19 0.05 0.02 -0.04 6.85 7.06 1auaA1 GLN 248 H -0.46 0.04 0.12 -0.55 8.47 7.62 1auaA1 GLN 248 HA 0.00 0.21 0.42 -0.75 4.36 4.24 1auaA1 GLN 248 HB2 -0.14 -0.10 0.15 -0.04 2.15 2.02 1auaA1 GLN 248 HB3 -0.06 0.13 0.04 -0.04 2.02 2.09 1auaA1 GLN 248 HG2 -0.11 0.04 0.04 -0.04 2.40 2.33 1auaA1 GLN 248 HG3 -0.11 0.29 -0.03 -0.04 2.39 2.51 1auaA1 GLN 248 HE21 -0.38 0.02 0.05 -0.04 6.97 6.61 1auaA1 GLN 248 HE22 -0.17 0.07 -0.10 -0.04 7.69 7.45 1auaA1 LYS 249 H -0.03 0.05 -0.15 -0.55 8.42 7.74 1auaA1 LYS 249 HA 0.00 0.12 0.32 -0.75 4.32 4.00 1auaA1 LYS 249 HB2 0.02 -0.06 -0.02 -0.04 1.87 1.76 1auaA1 LYS 249 HB3 0.02 0.08 -0.09 -0.04 1.79 1.76 1auaA1 LYS 249 HG2 0.00 0.06 0.01 -0.04 1.46 1.49 1auaA1 LYS 249 HG3 -0.01 -0.07 0.01 -0.04 1.46 1.35 1auaA1 LYS 249 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.61 1auaA1 LYS 249 HD3 0.02 0.05 -0.03 -0.04 1.68 1.67 1auaA1 LYS 249 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 1auaA1 LYS 249 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97 1auaA1 GLU 250 H 0.05 0.07 -0.37 -0.55 8.60 7.80 1auaA1 GLU 250 HA 0.03 0.10 0.45 -0.75 4.29 4.12 1auaA1 GLU 250 HB2 0.11 0.05 0.11 -0.04 2.09 2.32 1auaA1 GLU 250 HB3 0.11 0.03 -0.10 -0.04 1.99 1.99 1auaA1 GLU 250 HG2 0.10 -0.08 -0.03 -0.04 2.34 2.29 1auaA1 GLU 250 HG3 0.17 -0.01 -0.01 -0.04 2.34 2.44 1auaA1 LEU 251 H 0.01 0.50 -0.02 -0.55 8.37 8.32 1auaA1 LEU 251 HA -0.35 0.03 0.44 -0.75 4.35 3.72 1auaA1 LEU 251 HB2 0.08 0.08 0.12 -0.04 1.64 1.88 1auaA1 LEU 251 HB3 -0.01 0.04 -0.04 -0.04 1.64 1.59 1auaA1 LEU 251 HG -0.29 -0.01 -0.05 -0.04 1.64 1.25 1auaA1 LEU 251 HD13 -0.42 -0.00 -0.10 -0.04 0.93 0.37 1auaA1 LEU 251 HD23 0.12 -0.02 -0.10 -0.04 0.89 0.85 1auaA1 LEU 252 H -0.01 0.72 0.02 -0.55 8.37 8.56 1auaA1 LEU 252 HA -0.00 0.20 0.34 -0.75 4.35 4.14 1auaA1 LEU 252 HB2 0.00 -0.01 0.06 -0.04 1.64 1.66 1auaA1 LEU 252 HB3 0.01 0.00 0.12 -0.04 1.64 1.73 1auaA1 LEU 252 HG 0.02 0.01 0.06 -0.04 1.64 1.69 1auaA1 LEU 252 HD13 0.01 0.00 -0.01 -0.04 0.93 0.88 1auaA1 LEU 252 HD23 0.03 0.03 0.03 -0.04 0.89 0.94 1auaA1 LYS 253 H -0.03 0.14 -1.02 -0.55 8.42 6.96 1auaA1 LYS 253 HA -0.00 0.04 0.54 -0.75 4.32 4.14 1auaA1 LYS 253 HB2 0.00 0.18 0.15 -0.04 1.87 2.16 1auaA1 LYS 253 HB3 -0.02 0.20 0.08 -0.04 1.79 2.01 1auaA1 LYS 253 HG2 0.02 -0.01 0.06 -0.04 1.46 1.48 1auaA1 LYS 253 HG3 0.02 -0.05 0.07 -0.04 1.46 1.46 1auaA1 LYS 253 HD2 0.04 0.00 -0.00 -0.04 1.69 1.68 1auaA1 LYS 253 HD3 0.04 -0.05 -0.00 -0.04 1.68 1.63 1auaA1 LYS 253 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.91 1auaA1 LYS 253 HE3 0.03 0.17 -0.07 -0.04 2.99 3.07 1auaA1 GLN 254 H -0.08 0.59 -0.09 -0.55 8.47 8.34 1auaA1 GLN 254 HA -0.02 0.17 0.97 -0.75 4.36 4.72 1auaA1 GLN 254 HB2 -0.08 0.03 -0.04 -0.04 2.15 2.02 1auaA1 GLN 254 HB3 -0.26 0.04 0.08 -0.04 2.02 1.84 1auaA1 GLN 254 HG2 -0.03 -0.02 -0.07 -0.04 2.40 2.23 1auaA1 GLN 254 HG3 -0.05 -0.13 -0.14 -0.04 2.39 2.03 1auaA1 GLN 254 HE21 0.06 0.05 -0.00 -0.04 6.97 7.03 1auaA1 GLN 254 HE22 0.04 -0.13 0.00 -0.04 7.69 7.56 1auaA1 ILE 255 H -0.07 0.66 0.17 -0.55 8.25 8.46 1auaA1 ILE 255 HA -0.00 0.05 0.91 -0.75 4.18 4.38 1auaA1 ILE 255 HB -0.01 -0.02 -0.09 -0.04 1.89 1.72 1auaA1 ILE 255 HG12 -0.06 0.01 -0.17 -0.04 1.49 1.23 1auaA1 ILE 255 HG13 -0.16 -0.06 -0.30 -0.04 1.21 0.65 1auaA1 ILE 255 HG23 0.07 -0.00 -0.24 -0.04 0.93 0.72 1auaA1 ILE 255 HD13 -0.17 -0.00 -0.16 -0.04 0.88 0.51 1auaA1 PRO 256 HA 0.02 0.15 0.32 -0.51 4.44 4.42 1auaA1 PRO 256 HB2 0.03 -0.41 0.18 -0.04 2.28 2.05 1auaA1 PRO 256 HB3 0.02 0.06 0.11 -0.04 2.02 2.16 1auaA1 PRO 256 HG2 0.02 0.11 -0.01 -0.04 2.03 2.11 1auaA1 PRO 256 HG3 0.02 0.11 0.01 -0.04 2.03 2.12 1auaA1 PRO 256 HD2 0.03 0.27 0.18 -0.04 3.68 4.12 1auaA1 PRO 256 HD3 0.02 0.10 0.02 -0.04 3.65 3.75 1auaA1 ALA 257 H 0.04 -0.31 0.10 -0.55 8.40 7.69 1auaA1 ALA 257 HA 0.04 0.15 0.41 -0.75 4.34 4.20 1auaA1 ALA 257 HB3 0.02 0.11 0.08 -0.04 1.41 1.58 1auaA1 GLU 258 H 0.03 0.23 0.13 -0.55 8.60 8.45 1auaA1 GLU 258 HA 0.04 0.13 0.49 -0.75 4.29 4.19 1auaA1 GLU 258 HB2 0.02 0.06 0.07 -0.04 2.09 2.20 1auaA1 GLU 258 HB3 0.02 0.04 0.05 -0.04 1.99 2.06 1auaA1 GLU 258 HG2 0.02 -0.03 -0.06 -0.04 2.34 2.23 1auaA1 GLU 258 HG3 0.01 0.08 -0.03 -0.04 2.34 2.36 1auaA1 ASN 259 H 0.06 -0.38 -0.23 -0.55 8.53 7.44 1auaA1 ASN 259 HA 0.06 0.21 0.72 -0.75 4.76 5.00 1auaA1 ASN 259 HB2 0.06 -0.13 0.02 -0.04 2.88 2.79 1auaA1 ASN 259 HB3 0.08 0.16 0.01 -0.04 2.79 3.00 1auaA1 ASN 259 HD21 0.00 0.01 -0.01 -0.04 7.03 6.99 1auaA1 ASN 259 HD22 0.03 0.39 0.06 -0.04 7.74 8.18 1auaA1 LEU 260 H 0.11 -0.09 -0.30 -0.55 8.37 7.54 1auaA1 LEU 260 HA 0.27 0.26 0.53 -0.75 4.35 4.66 1auaA1 LEU 260 HB2 0.12 0.02 -0.20 -0.04 1.64 1.54 1auaA1 LEU 260 HB3 0.11 -0.05 -0.08 -0.04 1.64 1.58 1auaA1 LEU 260 HG 0.25 0.03 -0.41 -0.04 1.64 1.48 1auaA1 LEU 260 HD13 0.23 0.01 -0.13 -0.04 0.93 1.00 1auaA1 LEU 260 HD23 0.12 0.05 -0.33 -0.04 0.89 0.69 1auaA1 PRO 261 HA -0.03 0.35 0.32 -0.51 4.44 4.57 1auaA1 PRO 261 HB2 0.11 -0.12 -0.03 -0.04 2.28 2.20 1auaA1 PRO 261 HB3 -0.17 0.02 0.03 -0.04 2.02 1.86 1auaA1 PRO 261 HG2 -0.43 0.05 -0.02 -0.04 2.03 1.59 1auaA1 PRO 261 HG3 -0.42 0.10 -0.02 -0.04 2.03 1.65 1auaA1 PRO 261 HD2 0.24 0.06 0.06 -0.04 3.68 4.00 1auaA1 PRO 261 HD3 0.31 0.36 0.19 -0.04 3.65 4.47 1auaA1 VAL 262 H -0.05 0.43 0.04 -0.55 8.24 8.12 1auaA1 VAL 262 HA -0.00 0.34 0.23 -0.75 4.13 3.94 1auaA1 VAL 262 HB -0.05 -0.00 -0.03 -0.04 2.12 2.00 1auaA1 VAL 262 HG13 -0.02 0.08 -0.15 -0.04 0.97 0.84 1auaA1 VAL 262 HG23 -0.09 0.00 0.00 -0.04 0.95 0.83 1auaA1 LYS 263 H -0.17 0.08 -0.30 -0.55 8.42 7.47 1auaA1 LYS 263 HA -0.16 0.10 0.32 -0.75 4.32 3.82 1auaA1 LYS 263 HB2 -0.41 0.02 0.04 -0.04 1.87 1.47 1auaA1 LYS 263 HB3 -0.26 0.00 0.04 -0.04 1.79 1.53 1auaA1 LYS 263 HG2 -0.37 -0.09 -0.08 -0.04 1.46 0.89 1auaA1 LYS 263 HG3 -1.38 0.05 -0.20 -0.04 1.46 -0.12 1auaA1 LYS 263 HD2 -0.26 0.00 -0.04 -0.04 1.69 1.35 1auaA1 LYS 263 HD3 -0.21 0.02 -0.07 -0.04 1.68 1.37 1auaA1 LYS 263 HE2 -0.53 -0.01 -0.09 -0.04 2.99 2.31 1auaA1 LYS 263 HE3 -0.31 -0.00 -0.05 -0.04 2.99 2.59 1auaA1 PHE 264 H 0.02 0.44 -0.51 -0.55 8.34 7.73 1auaA1 PHE 264 HA 0.27 0.14 0.75 -0.75 4.62 5.03 1auaA1 PHE 264 HB2 0.11 0.09 -0.08 -0.04 3.15 3.23 1auaA1 PHE 264 HB3 0.24 -0.03 0.05 -0.04 3.06 3.28 1auaA1 PHE 264 HD2 -0.08 0.02 -0.09 -0.04 7.28 7.09 1auaA1 PHE 264 HE2 -0.24 -0.01 -0.12 -0.04 7.38 6.97 1auaA1 PHE 264 HZ 0.06 -0.03 -0.12 -0.04 7.32 7.18 1auaA1 GLY 265 H 0.05 0.46 -0.30 -0.55 8.43 8.10 1auaA1 GLY 265 HA2 0.01 0.02 0.28 -0.51 4.01 3.81 1auaA1 GLY 265 HA3 0.03 0.01 0.68 -0.51 4.01 4.23 1auaA1 GLY 266 H 0.07 0.17 -0.13 -0.55 8.43 8.00 1auaA1 GLY 266 HA2 0.05 0.17 0.86 -0.51 4.01 4.58 1auaA1 GLY 266 HA3 0.08 0.13 0.18 -0.51 4.01 3.89 1auaA1 LYS 267 H 0.05 0.72 0.28 -0.55 8.42 8.91 1auaA1 LYS 267 HA 0.01 0.16 0.87 -0.75 4.32 4.61 1auaA1 LYS 267 HB2 0.03 0.00 -0.04 -0.04 1.87 1.82 1auaA1 LYS 267 HB3 0.02 -0.05 0.08 -0.04 1.79 1.80 1auaA1 LYS 267 HG2 0.01 0.02 -0.13 -0.04 1.46 1.32 1auaA1 LYS 267 HG3 0.02 -0.01 -0.25 -0.04 1.46 1.18 1auaA1 LYS 267 HD2 0.02 -0.06 -0.17 -0.04 1.69 1.44 1auaA1 LYS 267 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.57 1auaA1 LYS 267 HE2 0.01 -0.00 -0.07 -0.04 2.99 2.89 1auaA1 LYS 267 HE3 0.01 0.03 -0.08 -0.04 2.99 2.91 1auaA1 SER 268 H 0.07 0.43 -0.19 -0.55 8.46 8.23 1auaA1 SER 268 HA 0.07 0.11 0.45 -0.75 4.49 4.36 1auaA1 SER 268 HB2 0.17 -0.03 -0.71 -0.04 3.95 3.34 1auaA1 SER 268 HB3 0.18 -0.15 -0.62 -0.04 3.93 3.30 1auaA1 GLU 269 H 0.03 0.27 0.17 -0.55 8.60 8.52 1auaA1 GLU 269 HA -0.05 0.08 0.98 -0.75 4.29 4.54 1auaA1 GLU 269 HB2 -0.01 0.04 0.07 -0.04 2.09 2.14 1auaA1 GLU 269 HB3 -0.04 -0.00 -0.08 -0.04 1.99 1.83 1auaA1 GLU 269 HG2 -0.05 -0.06 -0.11 -0.04 2.34 2.09 1auaA1 GLU 269 HG3 -0.02 0.12 -0.37 -0.04 2.34 2.03 1auaA1 VAL 270 H -0.08 0.14 0.08 -0.55 8.24 7.84 1auaA1 VAL 270 HA 0.01 0.20 0.82 -0.75 4.13 4.40 1auaA1 VAL 270 HB -0.04 0.11 -0.04 -0.04 2.12 2.11 1auaA1 VAL 270 HG13 0.05 0.03 -0.07 -0.04 0.97 0.94 1auaA1 VAL 270 HG23 -0.16 -0.01 -0.00 -0.04 0.95 0.73 1auaA1 ASP 271 H -0.01 0.20 0.06 -0.55 8.40 8.10 1auaA1 ASP 271 HA -0.04 0.03 0.39 -0.75 4.63 4.26 1auaA1 ASP 271 HB2 -0.02 0.09 0.08 -0.04 2.71 2.83 1auaA1 ASP 271 HB3 -0.02 0.06 0.03 -0.04 2.70 2.73 1auaA1 GLU 272 H -0.05 0.19 0.19 -0.55 8.60 8.39 1auaA1 GLU 272 HA -0.08 0.00 0.44 -0.75 4.29 3.90 1auaA1 GLU 272 HB2 -0.08 0.06 0.15 -0.04 2.09 2.18 1auaA1 GLU 272 HB3 -0.06 0.02 0.10 -0.04 1.99 2.00 1auaA1 GLU 272 HG2 -0.08 0.04 0.04 -0.04 2.34 2.30 1auaA1 GLU 272 HG3 -0.06 0.02 0.00 -0.04 2.34 2.26 1auaA1 SER 273 H -0.04 0.06 -0.38 -0.55 8.46 7.55 1auaA1 SER 273 HA -0.03 0.17 0.59 -0.75 4.49 4.47 1auaA1 SER 273 HB2 -0.02 0.06 0.15 -0.04 3.95 4.09 1auaA1 SER 273 HB3 -0.03 -0.02 0.04 -0.04 3.93 3.87 1auaA1 LYS 274 H -0.04 0.14 -0.72 -0.55 8.42 7.25 1auaA1 LYS 274 HA -0.01 0.12 0.41 -0.75 4.32 4.08 1auaA1 LYS 274 HB2 -0.00 0.04 0.14 -0.04 1.87 2.01 1auaA1 LYS 274 HB3 -0.01 0.09 -0.09 -0.04 1.79 1.74 1auaA1 LYS 274 HG2 -0.02 -0.15 -0.27 -0.04 1.46 0.98 1auaA1 LYS 274 HG3 -0.01 0.07 -0.12 -0.04 1.46 1.36 1auaA1 LYS 274 HD2 -0.01 0.02 -0.10 -0.04 1.69 1.56 1auaA1 LYS 274 HD3 -0.01 -0.08 -0.05 -0.04 1.68 1.50 1auaA1 LYS 274 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1auaA1 LYS 274 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 1auaA1 GLY 275 H -0.04 0.16 -0.09 -0.55 8.43 7.91 1auaA1 GLY 275 HA2 -0.06 0.01 0.31 -0.51 4.01 3.76 1auaA1 GLY 275 HA3 -0.02 0.16 0.44 -0.51 4.01 4.08 1auaA1 GLY 276 H -0.12 0.11 0.05 -0.55 8.43 7.92 1auaA1 GLY 276 HA2 -0.10 0.08 0.21 -0.51 4.01 3.69 1auaA1 GLY 276 HA3 -0.17 0.03 0.16 -0.51 4.01 3.52 1auaA1 LEU 277 H -0.12 0.18 0.08 -0.55 8.37 7.96 1auaA1 LEU 277 HA -0.24 0.07 0.35 -0.75 4.35 3.77 1auaA1 LEU 277 HB2 -0.43 0.12 -0.22 -0.04 1.64 1.07 1auaA1 LEU 277 HB3 -0.78 0.06 -0.04 -0.04 1.64 0.84 1auaA1 LEU 277 HG -0.32 -0.10 -0.10 -0.04 1.64 1.08 1auaA1 LEU 277 HD13 -0.26 -0.01 -0.07 -0.04 0.93 0.55 1auaA1 LEU 277 HD23 -0.48 0.02 -0.05 -0.04 0.89 0.33 1auaA1 TYR 278 H -0.26 0.46 0.15 -0.55 8.29 8.09 1auaA1 TYR 278 HA -0.23 0.09 0.23 -0.75 4.56 3.89 1auaA1 TYR 278 HB2 -0.11 -0.07 -0.01 -0.04 3.06 2.83 1auaA1 TYR 278 HB3 -0.04 0.07 -0.09 -0.04 2.98 2.87 1auaA1 TYR 278 HD2 -0.32 -0.05 -0.11 -0.04 7.15 6.63 1auaA1 TYR 278 HE2 -0.04 -0.02 -0.02 -0.04 6.85 6.73 1auaA1 LEU 279 H 0.02 -0.01 -0.55 -0.55 8.37 7.29 1auaA1 LEU 279 HA 0.10 0.24 0.71 -0.75 4.35 4.65 1auaA1 LEU 279 HB2 0.01 -0.07 0.01 -0.04 1.64 1.55 1auaA1 LEU 279 HB3 0.04 0.02 0.13 -0.04 1.64 1.78 1auaA1 LEU 279 HG 0.05 -0.08 -0.19 -0.04 1.64 1.38 1auaA1 LEU 279 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 1auaA1 LEU 279 HD23 0.03 0.04 -0.15 -0.04 0.89 0.77 1auaA1 SER 280 H 0.06 0.35 -0.50 -0.55 8.46 7.83 1auaA1 SER 280 HA 0.11 0.20 0.89 -0.75 4.49 4.93 1auaA1 SER 280 HB2 0.11 -0.11 0.11 -0.04 3.95 4.03 1auaA1 SER 280 HB3 0.04 0.12 0.04 -0.04 3.93 4.09 1auaA1 ASP 281 H 0.19 0.10 0.00 -0.55 8.40 8.14 1auaA1 ASP 281 HA 0.47 0.26 0.66 -0.75 4.63 5.27 1auaA1 ASP 281 HB2 0.32 0.08 -0.16 -0.04 2.71 2.91 1auaA1 ASP 281 HB3 0.31 -0.01 0.11 -0.04 2.70 3.07 1auaA1 ILE 282 H 0.24 0.17 0.08 -0.55 8.25 8.19 1auaA1 ILE 282 HA -0.19 0.30 1.18 -0.75 4.18 4.72 1auaA1 ILE 282 HB -0.15 0.03 0.05 -0.04 1.89 1.78 1auaA1 ILE 282 HG12 -0.15 -0.02 0.05 -0.04 1.49 1.33 1auaA1 ILE 282 HG13 0.00 0.02 -0.02 -0.04 1.21 1.16 1auaA1 ILE 282 HG23 0.01 -0.01 -0.04 -0.04 0.93 0.86 1auaA1 ILE 282 HD13 0.24 -0.01 0.04 -0.04 0.88 1.11 1auaA1 GLY 283 H -0.73 0.39 0.24 -0.55 8.43 7.79 1auaA1 GLY 283 HA2 -0.59 0.06 0.35 -0.51 4.01 3.32 1auaA1 GLY 283 HA3 -1.75 0.13 0.46 -0.51 4.01 2.33 1auaA1 PRO 284 HA -0.02 0.03 0.39 -0.51 4.44 4.33 1auaA1 PRO 284 HB2 0.08 0.10 -0.12 -0.04 2.28 2.30 1auaA1 PRO 284 HB3 -0.17 0.13 0.04 -0.04 2.02 1.98 1auaA1 PRO 284 HG2 -0.05 0.16 0.02 -0.04 2.03 2.12 1auaA1 PRO 284 HG3 -0.13 0.02 0.06 -0.04 2.03 1.94 1auaA1 PRO 284 HD2 -0.29 0.19 0.11 -0.04 3.68 3.64 1auaA1 PRO 284 HD3 -0.31 0.03 0.19 -0.04 3.65 3.52 1auaA1 TRP 285 H -0.42 0.05 -0.51 -0.55 7.97 6.55 1auaA1 TRP 285 HA 0.07 0.22 0.43 -0.75 4.62 4.58 1auaA1 TRP 285 HB2 0.03 0.01 0.02 -0.04 3.23 3.25 1auaA1 TRP 285 HB3 0.02 0.08 0.00 -0.04 3.23 3.29 1auaA1 TRP 285 HD1 0.00 0.04 -0.19 -0.04 7.22 7.04 1auaA1 TRP 285 HE1 0.06 0.12 -0.22 -0.04 10.20 10.12 1auaA1 TRP 285 HE3 -0.00 0.10 -0.03 -0.04 7.59 7.62 1auaA1 TRP 285 HZ2 0.16 0.00 -0.41 -0.04 7.44 7.16 1auaA1 TRP 285 HZ3 0.03 0.09 -0.07 -0.04 7.13 7.14 1auaA1 TRP 285 HH2 0.14 0.09 -0.10 -0.04 7.19 7.27 1auaA1 ARG 286 H -0.33 0.46 -0.29 -0.55 8.46 7.74 1auaA1 ARG 286 HA 0.03 0.23 0.90 -0.75 4.34 4.74 1auaA1 ARG 286 HB2 -0.16 -0.06 0.06 -0.04 1.90 1.71 1auaA1 ARG 286 HB3 -0.04 -0.02 0.18 -0.04 1.80 1.89 1auaA1 ARG 286 HG2 -0.55 -0.21 0.11 -0.04 1.67 0.97 1auaA1 ARG 286 HG3 -0.08 -0.03 0.13 -0.04 1.67 1.65 1auaA1 ARG 286 HD2 0.24 -0.00 -0.58 -0.04 3.22 2.84 1auaA1 ARG 286 HD3 0.36 0.19 -0.02 -0.04 3.22 3.71 1auaA1 ASP 287 H -0.00 0.40 -0.20 -0.55 8.40 8.05 1auaA1 ASP 287 HA -0.03 0.14 0.77 -0.75 4.63 4.75 1auaA1 ASP 287 HB2 0.02 -0.04 0.06 -0.04 2.71 2.71 1auaA1 ASP 287 HB3 0.17 0.14 0.20 -0.04 2.70 3.17 1auaA1 PRO 288 HA 0.01 0.10 0.32 -0.51 4.44 4.36 1auaA1 PRO 288 HB2 -0.04 -0.01 0.05 -0.04 2.28 2.23 1auaA1 PRO 288 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 1auaA1 PRO 288 HG2 -0.02 -0.00 0.09 -0.04 2.03 2.06 1auaA1 PRO 288 HG3 -0.00 0.07 0.07 -0.04 2.03 2.13 1auaA1 PRO 288 HD2 -0.05 0.03 0.22 -0.04 3.68 3.84 1auaA1 PRO 288 HD3 -0.02 0.38 0.33 -0.04 3.65 4.29 1auaA1 LYS 289 H -0.17 0.03 -0.40 -0.55 8.42 7.32 1auaA1 LYS 289 HA -0.12 0.18 0.64 -0.75 4.32 4.26 1auaA1 LYS 289 HB2 -0.30 0.04 0.14 -0.04 1.87 1.71 1auaA1 LYS 289 HB3 -0.19 -0.06 0.04 -0.04 1.79 1.54 1auaA1 LYS 289 HG2 -0.43 -0.09 -0.03 -0.04 1.46 0.87 1auaA1 LYS 289 HG3 -1.26 0.09 -0.14 -0.04 1.46 0.12 1auaA1 LYS 289 HD2 -0.18 -0.05 0.00 -0.04 1.69 1.42 1auaA1 LYS 289 HD3 -0.25 -0.01 -0.01 -0.04 1.68 1.36 1auaA1 LYS 289 HE2 -0.25 0.06 -0.01 -0.04 2.99 2.75 1auaA1 LYS 289 HE3 -0.20 0.02 0.02 -0.04 2.99 2.79 1auaA1 TYR 290 H -0.02 0.57 -0.19 -0.55 8.29 8.10 1auaA1 TYR 290 HA 0.03 0.21 0.88 -0.75 4.56 4.92 1auaA1 TYR 290 HB2 0.02 0.19 0.15 -0.04 3.06 3.38 1auaA1 TYR 290 HB3 0.03 0.08 0.23 -0.04 2.98 3.28 1auaA1 TYR 290 HD2 -0.01 0.03 0.00 -0.04 7.15 7.13 1auaA1 TYR 290 HE2 -0.01 -0.01 -0.05 -0.04 6.85 6.74 1auaA1 ILE 291 H 0.08 0.20 -0.15 -0.55 8.25 7.83 1auaA1 ILE 291 HA 0.16 0.11 0.75 -0.75 4.18 4.44 1auaA1 ILE 291 HB 0.08 0.01 0.06 -0.04 1.89 2.01 1auaA1 ILE 291 HG12 0.16 0.08 -0.19 -0.04 1.49 1.50 1auaA1 ILE 291 HG13 0.10 0.15 -0.26 -0.04 1.21 1.17 1auaA1 ILE 291 HG23 0.14 0.04 -0.28 -0.04 0.93 0.79 1auaA1 ILE 291 HD13 0.08 -0.06 -0.30 -0.04 0.88 0.56 1auaA1 GLY 292 H 0.15 0.13 0.08 -0.55 8.43 8.24 1auaA1 GLY 292 HA2 0.10 0.21 0.64 -0.51 4.01 4.45 1auaA1 GLY 292 HA3 0.14 0.09 0.37 -0.51 4.01 4.10 1auaA1 PRO 293 HA 0.08 0.08 0.43 -0.51 4.44 4.52 1auaA1 PRO 293 HB2 0.09 0.01 0.03 -0.04 2.28 2.37 1auaA1 PRO 293 HB3 0.08 0.01 0.10 -0.04 2.02 2.17 1auaA1 PRO 293 HG2 0.25 0.03 -0.01 -0.04 2.03 2.25 1auaA1 PRO 293 HG3 0.14 0.09 -0.05 -0.04 2.03 2.17 1auaA1 PRO 293 HD2 0.16 0.16 0.23 -0.04 3.68 4.19 1auaA1 PRO 293 HD3 0.10 0.15 0.17 -0.04 3.65 4.03 1auaA1 GLU 294 H 0.17 0.07 -0.51 -0.55 8.60 7.78 1auaA1 GLU 294 HA 0.00 0.06 0.59 -0.75 4.29 4.19 1auaA1 GLU 294 HB2 -0.21 0.11 0.01 -0.04 2.09 1.96 1auaA1 GLU 294 HB3 -0.27 -0.07 0.09 -0.04 1.99 1.71 1auaA1 GLU 294 HG2 0.44 0.10 0.08 -0.04 2.34 2.93 1auaA1 GLU 294 HG3 0.33 -0.17 0.03 -0.04 2.34 2.48 1auaA1 GLY 295 H 0.13 0.30 -0.32 -0.55 8.43 8.00 1auaA1 GLY 295 HA2 0.12 0.01 0.24 -0.51 4.01 3.87 1auaA1 GLY 295 HA3 0.13 0.05 0.35 -0.51 4.01 4.03 1auaA1 GLU 296 H 0.08 0.02 0.11 -0.55 8.60 8.27 1auaA1 GLU 296 HA 0.10 0.11 0.60 -0.75 4.29 4.34 1auaA1 GLU 296 HB2 0.05 -0.07 0.09 -0.04 2.09 2.12 1auaA1 GLU 296 HB3 0.02 -0.05 0.09 -0.04 1.99 2.01 1auaA1 GLU 296 HG2 0.02 0.28 -0.02 -0.04 2.34 2.58 1auaA1 GLU 296 HG3 0.07 0.08 0.15 -0.04 2.34 2.60 1auaA1 ALA 297 H -0.12 0.12 0.18 -0.55 8.40 8.03 1auaA1 ALA 297 HA -1.79 0.09 0.49 -0.75 4.34 2.38 1auaA1 ALA 297 HB3 -0.38 -0.01 0.11 -0.04 1.41 1.09 1auaA1 PRO 298 HA 0.03 0.05 0.45 -0.51 4.44 4.46 1auaA1 PRO 298 HB2 0.39 0.04 0.00 -0.04 2.28 2.67 1auaA1 PRO 298 HB3 0.19 0.00 0.14 -0.04 2.02 2.31 1auaA1 PRO 298 HG2 -0.09 0.06 0.09 -0.04 2.03 2.05 1auaA1 PRO 298 HG3 -0.07 0.06 0.06 -0.04 2.03 2.04 1auaA1 PRO 298 HD2 -0.48 0.05 0.19 -0.04 3.68 3.40 1auaA1 PRO 298 HD3 -0.89 0.15 0.24 -0.04 3.65 3.11 1auaA1 GLU 299 H 0.18 0.08 0.05 -0.55 8.60 8.37 1auaA1 GLU 299 HA 0.25 0.30 0.75 -0.75 4.29 4.85 1auaA1 GLU 299 HB2 0.10 -0.04 0.05 -0.04 2.09 2.17 1auaA1 GLU 299 HB3 0.11 0.02 0.04 -0.04 1.99 2.12 1auaA1 GLU 299 HG2 0.14 0.07 -0.10 -0.04 2.34 2.41 1auaA1 GLU 299 HG3 0.10 0.06 -0.36 -0.04 2.34 2.10