============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. HIS 7 0.900 8.851 19.670 8.770 -99.200 -91.000 HIS 11 0.900 0.116 17.944 17.815 -99.200 -91.000 PHE 14 1.000 6.120 26.921 25.171 -99.200 -91.000 PHE 16 1.000 12.658 29.065 25.721 -99.200 -91.000 TYR 19 0.840 20.392 33.487 20.735 -99.200 -91.000 TRP 32 1.040 16.619 28.807 28.901 -99.200 -91.000 TRP6 32 1.020 17.198 27.705 26.882 -99.200 -91.000 TRP 45 1.040 8.743 24.911 14.393 -99.200 -91.000 TRP6 45 1.020 10.552 24.023 13.168 -99.200 -91.000 HIS 52 0.900 15.045 26.595 17.934 -99.200 -91.000 TRP 53 1.040 11.931 19.733 14.940 -99.200 -91.000 TRP6 53 1.020 9.617 19.359 15.169 -99.200 -91.000 TYR 65 0.840 23.203 16.955 23.035 -99.200 -91.000 TYR 68 0.840 27.775 8.878 15.649 -99.200 -91.000 HIS 70 0.900 18.617 8.591 12.605 -99.200 -91.000 PHE 71 1.000 18.224 13.661 16.550 -99.200 -91.000 PHE 77 1.000 27.357 27.441 18.321 -99.200 -91.000 TYR 86 0.840 30.982 26.216 16.513 -99.200 -91.000 PHE 88 1.000 35.580 28.214 17.305 -99.200 -91.000 PHE 101 1.000 40.578 16.540 13.258 -99.200 -91.000 PHE 140 1.000 32.617 35.499 41.590 -99.200 -91.000 TYR 144 0.840 37.740 33.924 41.522 -99.200 -91.000 PHE 148 1.000 40.140 30.346 38.915 -99.200 -91.000 PHE 153 1.000 43.587 29.483 25.842 -99.200 -91.000 HIS 166 0.900 44.039 41.917 20.324 -99.200 -91.000 TYR 169 0.840 38.394 44.647 20.657 -99.200 -91.000 PHE 183 1.000 30.209 32.365 15.354 -99.200 -91.000 TYR 191 0.840 38.945 30.559 13.018 -99.200 -91.000 TYR 193 0.840 45.958 36.130 20.010 -99.200 -91.000 PHE 246 1.000 28.610 26.102 37.770 -99.200 -91.000 PHE 249 1.000 23.690 31.484 35.652 -99.200 -91.000 PHE 253 1.000 22.072 28.328 46.337 -99.200 -91.000 HIS 260 0.900 21.887 25.868 50.592 -99.200 -91.000 PHE 282 1.000 22.127 28.095 40.638 -99.200 -91.000 TYR 295 0.840 15.222 9.287 13.938 -99.200 -91.000 PHE 297 1.000 14.268 11.928 19.217 -99.200 -91.000 HIS 298 0.900 11.004 9.768 22.434 -99.200 -91.000 HIS 327 0.900 15.597 22.620 48.520 -99.200 -91.000 PHE 330 1.000 25.524 23.060 48.694 -99.200 -91.000 HIS 337 0.900 25.619 17.180 35.833 -99.200 -91.000 PHE 340 1.000 31.111 19.734 33.297 -99.200 -91.000 HIS 342 0.900 24.305 11.240 27.381 -99.200 -91.000 HIS 345 0.900 30.569 16.221 19.266 -99.200 -91.000 HIS 351 0.900 37.642 14.798 33.961 -99.200 -91.000 TRP 364 1.040 34.271 34.361 47.956 -99.200 -91.000 TRP6 364 1.020 34.899 36.003 46.425 -99.200 -91.000 PHE 371 1.000 29.848 35.243 49.420 -99.200 -91.000 HIS 381 0.900 20.210 35.042 36.320 -99.200 -91.000 TRP 396 1.040 34.213 41.245 51.624 -99.200 -91.000 TRP6 396 1.020 34.056 41.145 49.275 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1re9A1 LEU 1 HA -0.03 -0.05 0.03 -0.75 4.35 3.54 1re9A1 LEU 1 HB2 -0.02 -0.01 0.02 -0.04 1.64 1.59 1re9A1 LEU 1 HB3 -0.01 0.03 -0.11 -0.04 1.64 1.51 1re9A1 LEU 1 HG -0.04 -0.00 -0.01 -0.04 1.64 1.55 1re9A1 LEU 1 HD13 -0.04 0.00 -0.02 -0.04 0.93 0.83 1re9A1 LEU 1 HD23 -0.07 -0.03 -0.10 -0.04 0.89 0.65 1re9A1 ALA 2 H 0.00 0.52 0.15 -0.55 8.40 8.52 1re9A1 ALA 2 HA 0.02 0.07 0.51 -0.75 4.34 4.19 1re9A1 ALA 2 HB3 0.06 -0.03 -0.04 -0.04 1.41 1.35 1re9A1 PRO 3 HA 0.01 -0.00 0.34 -0.51 4.44 4.28 1re9A1 PRO 3 HB2 0.01 0.02 -0.05 -0.04 2.28 2.22 1re9A1 PRO 3 HB3 0.00 0.00 0.05 -0.04 2.02 2.03 1re9A1 PRO 3 HG2 0.02 0.00 0.07 -0.04 2.03 2.08 1re9A1 PRO 3 HG3 0.01 0.03 0.09 -0.04 2.03 2.12 1re9A1 PRO 3 HD2 0.04 0.09 0.18 -0.04 3.68 3.94 1re9A1 PRO 3 HD3 0.02 0.13 0.23 -0.04 3.65 4.00 1re9A1 LEU 4 H -0.02 0.04 0.13 -0.55 8.37 7.97 1re9A1 LEU 4 HA -0.09 0.11 0.36 -0.75 4.35 3.98 1re9A1 LEU 4 HB2 -0.05 -0.02 0.08 -0.04 1.64 1.61 1re9A1 LEU 4 HB3 -0.10 -0.07 0.10 -0.04 1.64 1.54 1re9A1 LEU 4 HG -0.35 0.20 -0.23 -0.04 1.64 1.23 1re9A1 LEU 4 HD13 -0.45 -0.01 -0.09 -0.04 0.93 0.34 1re9A1 LEU 4 HD23 -0.13 -0.01 -0.11 -0.04 0.89 0.59 1re9A1 PRO 5 HA -0.11 0.13 0.58 -0.51 4.44 4.53 1re9A1 PRO 5 HB2 -0.66 -0.13 0.04 -0.04 2.28 1.50 1re9A1 PRO 5 HB3 -0.03 0.02 0.10 -0.04 2.02 2.07 1re9A1 PRO 5 HG2 -0.63 0.01 0.05 -0.04 2.03 1.42 1re9A1 PRO 5 HG3 -0.05 0.13 0.08 -0.04 2.03 2.14 1re9A1 PRO 5 HD2 -1.20 0.01 0.15 -0.04 3.68 2.60 1re9A1 PRO 5 HD3 -0.11 0.28 0.20 -0.04 3.65 3.97 1re9A1 PRO 6 HA -0.10 0.14 0.34 -0.51 4.44 4.31 1re9A1 PRO 6 HB2 0.00 0.01 -0.06 -0.04 2.28 2.19 1re9A1 PRO 6 HB3 -0.02 0.02 0.11 -0.04 2.02 2.08 1re9A1 PRO 6 HG2 0.01 0.00 0.06 -0.04 2.03 2.06 1re9A1 PRO 6 HG3 -0.01 0.04 0.08 -0.04 2.03 2.10 1re9A1 PRO 6 HD2 -0.00 0.06 0.22 -0.04 3.68 3.91 1re9A1 PRO 6 HD3 -0.04 0.22 0.21 -0.04 3.65 4.00 1re9A1 HIS 7 H 0.05 0.05 -0.40 -0.55 8.41 7.56 1re9A1 HIS 7 HA -0.03 0.13 0.57 -0.75 4.63 4.54 1re9A1 HIS 7 HB2 0.02 -0.00 0.04 -0.04 3.26 3.28 1re9A1 HIS 7 HB3 -0.02 -0.05 -0.01 -0.04 3.20 3.08 1re9A1 HIS 7 HD2 0.22 0.24 -0.15 -0.04 6.97 7.23 1re9A1 HIS 7 HE1 -0.15 0.04 -0.03 -0.04 7.75 7.57 1re9A1 VAL 8 H -0.54 0.47 -0.37 -0.55 8.24 7.24 1re9A1 VAL 8 HA -0.21 0.16 0.65 -0.75 4.13 3.98 1re9A1 VAL 8 HB -0.90 0.09 0.04 -0.04 2.12 1.31 1re9A1 VAL 8 HG13 -0.69 0.01 -0.20 -0.04 0.97 0.05 1re9A1 VAL 8 HG23 -1.90 -0.03 -0.08 -0.04 0.95 -1.10 1re9A1 PRO 9 HA -0.04 0.12 0.50 -0.51 4.44 4.51 1re9A1 PRO 9 HB2 -0.27 -0.16 -0.02 -0.04 2.28 1.78 1re9A1 PRO 9 HB3 0.12 0.04 0.11 -0.04 2.02 2.25 1re9A1 PRO 9 HG2 -0.07 0.03 0.10 -0.04 2.03 2.05 1re9A1 PRO 9 HG3 0.08 0.07 0.11 -0.04 2.03 2.26 1re9A1 PRO 9 HD2 0.09 0.05 0.20 -0.04 3.68 3.98 1re9A1 PRO 9 HD3 0.08 0.36 0.34 -0.04 3.65 4.38 1re9A1 GLU 10 H -0.00 0.16 0.19 -0.55 8.60 8.39 1re9A1 GLU 10 HA -0.05 0.12 0.34 -0.75 4.29 3.94 1re9A1 GLU 10 HB2 -0.01 0.00 0.14 -0.04 2.09 2.18 1re9A1 GLU 10 HB3 0.04 0.00 0.13 -0.04 1.99 2.12 1re9A1 GLU 10 HG2 0.02 -0.01 0.00 -0.04 2.34 2.31 1re9A1 GLU 10 HG3 0.04 0.03 -0.25 -0.04 2.34 2.12 1re9A1 HIS 11 H 0.11 0.04 -0.24 -0.55 8.41 7.78 1re9A1 HIS 11 HA 0.04 0.11 0.36 -0.75 4.63 4.39 1re9A1 HIS 11 HB2 0.03 0.05 0.13 -0.04 3.26 3.44 1re9A1 HIS 11 HB3 0.02 -0.06 0.09 -0.04 3.20 3.21 1re9A1 HIS 11 HD2 0.04 0.04 -0.13 -0.04 6.97 6.87 1re9A1 HIS 11 HE1 0.03 0.01 0.02 -0.04 7.75 7.77 1re9A1 LEU 12 H -0.31 0.35 -0.42 -0.55 8.37 7.44 1re9A1 LEU 12 HA 0.00 0.21 0.86 -0.75 4.35 4.67 1re9A1 LEU 12 HB2 0.02 0.09 0.05 -0.04 1.64 1.76 1re9A1 LEU 12 HB3 0.22 -0.05 0.21 -0.04 1.64 1.98 1re9A1 LEU 12 HG -0.70 -0.12 -0.05 -0.04 1.64 0.72 1re9A1 LEU 12 HD13 0.18 0.01 0.01 -0.04 0.93 1.09 1re9A1 LEU 12 HD23 0.06 0.09 0.03 -0.04 0.89 1.03 1re9A1 VAL 13 H 0.02 0.43 -0.17 -0.55 8.24 7.97 1re9A1 VAL 13 HA 0.16 0.21 0.74 -0.75 4.13 4.48 1re9A1 VAL 13 HB 0.04 0.08 0.19 -0.04 2.12 2.39 1re9A1 VAL 13 HG13 0.07 -0.03 -0.11 -0.04 0.97 0.86 1re9A1 VAL 13 HG23 0.00 -0.00 -0.03 -0.04 0.95 0.88 1re9A1 PHE 14 H 0.15 0.76 0.29 -0.55 8.34 8.99 1re9A1 PHE 14 HA 0.01 0.07 0.60 -0.75 4.62 4.54 1re9A1 PHE 14 HB2 0.02 0.15 -0.14 -0.04 3.15 3.13 1re9A1 PHE 14 HB3 -0.00 -0.03 0.07 -0.04 3.06 3.05 1re9A1 PHE 14 HD2 0.00 -0.00 -0.07 -0.04 7.28 7.17 1re9A1 PHE 14 HE2 0.03 -0.03 -0.12 -0.04 7.38 7.23 1re9A1 PHE 14 HZ 0.03 -0.01 -0.14 -0.04 7.32 7.16 1re9A1 ASP 15 H -0.32 0.21 0.03 -0.55 8.40 7.77 1re9A1 ASP 15 HA -0.14 -0.04 0.51 -0.75 4.63 4.20 1re9A1 ASP 15 HB2 -0.19 0.06 0.19 -0.04 2.71 2.72 1re9A1 ASP 15 HB3 -0.14 0.00 0.13 -0.04 2.70 2.65 1re9A1 PHE 16 H 0.06 0.55 0.11 -0.55 8.34 8.51 1re9A1 PHE 16 HA -0.22 0.04 0.70 -0.75 4.62 4.39 1re9A1 PHE 16 HB2 0.16 0.05 -0.04 -0.04 3.15 3.28 1re9A1 PHE 16 HB3 -0.07 0.03 0.07 -0.04 3.06 3.05 1re9A1 PHE 16 HD2 -0.19 -0.03 -0.18 -0.04 7.28 6.84 1re9A1 PHE 16 HE2 -1.09 0.09 -0.16 -0.04 7.38 6.19 1re9A1 PHE 16 HZ -2.24 0.01 -0.15 -0.04 7.32 4.90 1re9A1 ASP 17 H -0.75 0.20 0.06 -0.55 8.40 7.37 1re9A1 ASP 17 HA -0.24 0.12 0.81 -0.75 4.63 4.57 1re9A1 ASP 17 HB2 -0.21 0.07 -0.04 -0.04 2.71 2.48 1re9A1 ASP 17 HB3 -0.31 0.14 -0.01 -0.04 2.70 2.47 1re9A1 MET 18 H -0.17 0.23 -0.03 -0.55 8.47 7.96 1re9A1 MET 18 HA -0.63 0.12 0.15 -0.75 4.52 3.40 1re9A1 MET 18 HB2 0.14 0.08 -0.01 -0.04 2.15 2.32 1re9A1 MET 18 HB3 0.00 0.04 -0.03 -0.04 2.03 2.00 1re9A1 MET 18 HG2 -0.08 -0.07 -0.04 -0.04 2.63 2.40 1re9A1 MET 18 HG3 -0.79 0.02 -0.29 -0.04 2.56 1.47 1re9A1 MET 18 HE3 -0.26 0.01 -0.16 -0.04 2.10 1.64 1re9A1 TYR 19 H -0.04 -0.04 -0.41 -0.55 8.29 7.25 1re9A1 TYR 19 HA 0.03 0.36 0.62 -0.75 4.56 4.82 1re9A1 TYR 19 HB2 -0.05 -0.09 -0.02 -0.04 3.06 2.86 1re9A1 TYR 19 HB3 -0.03 0.06 0.08 -0.04 2.98 3.06 1re9A1 TYR 19 HD2 -0.02 0.06 0.05 -0.04 7.15 7.20 1re9A1 TYR 19 HE2 -0.07 -0.02 -0.04 -0.04 6.85 6.68 1re9A1 ASN 20 H -0.15 0.20 -0.40 -0.55 8.53 7.63 1re9A1 ASN 20 HA -0.02 0.14 0.51 -0.75 4.76 4.64 1re9A1 ASN 20 HB2 -0.00 0.06 -0.25 -0.04 2.88 2.64 1re9A1 ASN 20 HB3 -0.07 -0.09 0.10 -0.04 2.79 2.69 1re9A1 ASN 20 HD21 -0.01 -0.06 -0.01 -0.04 7.03 6.90 1re9A1 ASN 20 HD22 -0.01 0.09 -0.01 -0.04 7.74 7.76 1re9A1 PRO 21 HA -0.51 -0.06 0.43 -0.51 4.44 3.79 1re9A1 PRO 21 HB2 -0.20 0.16 -0.13 -0.04 2.28 2.08 1re9A1 PRO 21 HB3 -1.00 0.01 -0.05 -0.04 2.02 0.95 1re9A1 PRO 21 HG2 0.00 -0.05 -0.07 -0.04 2.03 1.87 1re9A1 PRO 21 HG3 -0.03 0.05 -0.08 -0.04 2.03 1.93 1re9A1 PRO 21 HD2 -0.01 0.07 -0.06 -0.04 3.68 3.64 1re9A1 PRO 21 HD3 -0.16 0.16 -0.20 -0.04 3.65 3.40 1re9A1 SER 22 H -0.19 0.07 0.20 -0.55 8.46 7.99 1re9A1 SER 22 HA -0.06 0.08 0.49 -0.75 4.49 4.24 1re9A1 SER 22 HB2 -0.03 0.01 0.05 -0.04 3.95 3.94 1re9A1 SER 22 HB3 -0.06 0.02 0.15 -0.04 3.93 3.99 1re9A1 ASN 23 H -0.01 0.12 0.18 -0.55 8.53 8.28 1re9A1 ASN 23 HA 0.02 -0.02 0.35 -0.75 4.76 4.36 1re9A1 ASN 23 HB2 0.05 0.34 -0.08 -0.04 2.88 3.15 1re9A1 ASN 23 HB3 0.05 -0.03 0.17 -0.04 2.79 2.95 1re9A1 ASN 23 HD21 0.02 0.01 -0.06 -0.04 7.03 6.96 1re9A1 ASN 23 HD22 0.02 -0.03 -0.35 -0.04 7.74 7.34 1re9A1 LEU 24 H 0.02 0.25 -0.28 -0.55 8.37 7.81 1re9A1 LEU 24 HA 0.11 0.11 0.21 -0.75 4.35 4.03 1re9A1 LEU 24 HB2 0.04 0.26 -0.01 -0.04 1.64 1.89 1re9A1 LEU 24 HB3 0.04 -0.06 0.01 -0.04 1.64 1.59 1re9A1 LEU 24 HG 0.11 -0.05 -0.18 -0.04 1.64 1.48 1re9A1 LEU 24 HD13 0.21 -0.03 -0.22 -0.04 0.93 0.85 1re9A1 LEU 24 HD23 0.08 0.03 -0.04 -0.04 0.89 0.92 1re9A1 SER 25 H 0.02 0.01 -0.32 -0.55 8.46 7.63 1re9A1 SER 25 HA 0.00 0.10 0.41 -0.75 4.49 4.24 1re9A1 SER 25 HB2 0.00 0.06 0.07 -0.04 3.95 4.04 1re9A1 SER 25 HB3 0.01 -0.01 0.07 -0.04 3.93 3.95 1re9A1 ALA 26 H 0.04 0.56 -0.49 -0.55 8.40 7.97 1re9A1 ALA 26 HA 0.03 0.09 0.60 -0.75 4.34 4.30 1re9A1 ALA 26 HB3 0.05 0.01 0.06 -0.04 1.41 1.49 1re9A1 GLY 27 H 0.05 0.47 -0.45 -0.55 8.43 7.96 1re9A1 GLY 27 HA2 0.10 0.01 0.37 -0.51 4.01 3.97 1re9A1 GLY 27 HA3 0.16 0.18 0.80 -0.51 4.01 4.63 1re9A1 VAL 28 H 0.50 0.18 0.16 -0.55 8.24 8.52 1re9A1 VAL 28 HA 0.32 0.09 0.14 -0.75 4.13 3.93 1re9A1 VAL 28 HB 0.36 -0.00 -0.00 -0.04 2.12 2.44 1re9A1 VAL 28 HG13 0.12 0.03 0.08 -0.04 0.97 1.16 1re9A1 VAL 28 HG23 0.35 0.03 -0.07 -0.04 0.95 1.22 1re9A1 GLN 29 H 0.04 0.12 0.03 -0.55 8.47 8.11 1re9A1 GLN 29 HA -0.00 0.06 0.39 -0.75 4.36 4.06 1re9A1 GLN 29 HB2 -0.04 -0.05 0.07 -0.04 2.15 2.09 1re9A1 GLN 29 HB3 -0.09 0.07 0.01 -0.04 2.02 1.97 1re9A1 GLN 29 HG2 -0.25 0.36 0.13 -0.04 2.40 2.60 1re9A1 GLN 29 HG3 -0.25 0.03 0.03 -0.04 2.39 2.15 1re9A1 GLN 29 HE21 -1.69 -0.09 -0.07 -0.04 6.97 5.09 1re9A1 GLN 29 HE22 -0.49 0.57 -0.15 -0.04 7.69 7.58 1re9A1 GLU 30 H 0.12 0.05 -0.51 -0.55 8.60 7.72 1re9A1 GLU 30 HA 0.08 0.05 0.38 -0.75 4.29 4.05 1re9A1 GLU 30 HB2 0.11 0.14 -0.26 -0.04 2.09 2.04 1re9A1 GLU 30 HB3 0.08 -0.04 -0.12 -0.04 1.99 1.87 1re9A1 GLU 30 HG2 0.06 0.03 -0.01 -0.04 2.34 2.39 1re9A1 GLU 30 HG3 0.05 -0.03 -0.03 -0.04 2.34 2.29 1re9A1 ALA 31 H 0.21 0.45 -0.29 -0.55 8.40 8.23 1re9A1 ALA 31 HA 0.14 0.04 0.36 -0.75 4.34 4.13 1re9A1 ALA 31 HB3 0.19 0.02 -0.11 -0.04 1.41 1.47 1re9A1 TRP 32 H 0.56 0.56 -0.12 -0.55 7.97 8.42 1re9A1 TRP 32 HA 0.11 0.01 0.45 -0.75 4.62 4.44 1re9A1 TRP 32 HB2 0.01 0.13 0.06 -0.04 3.23 3.40 1re9A1 TRP 32 HB3 -0.06 -0.05 -0.05 -0.04 3.23 3.02 1re9A1 TRP 32 HD1 0.13 0.30 0.01 -0.04 7.22 7.62 1re9A1 TRP 32 HE1 0.10 -0.04 -0.02 -0.04 10.20 10.19 1re9A1 TRP 32 HE3 -0.13 0.01 -0.05 -0.04 7.59 7.38 1re9A1 TRP 32 HZ2 0.00 0.14 0.05 -0.04 7.44 7.59 1re9A1 TRP 32 HZ3 -0.01 -0.02 -0.04 -0.04 7.13 7.02 1re9A1 TRP 32 HH2 0.02 0.00 -0.03 -0.04 7.19 7.14 1re9A1 ALA 33 H 0.19 0.49 -0.32 -0.55 8.40 8.21 1re9A1 ALA 33 HA 0.04 0.03 0.32 -0.75 4.34 3.97 1re9A1 ALA 33 HB3 0.04 0.04 0.07 -0.04 1.41 1.52 1re9A1 VAL 34 H 0.09 0.40 -0.64 -0.55 8.24 7.54 1re9A1 VAL 34 HA 0.04 -0.01 0.42 -0.75 4.13 3.82 1re9A1 VAL 34 HB 0.13 0.00 0.10 -0.04 2.12 2.31 1re9A1 VAL 34 HG13 0.25 0.00 -0.11 -0.04 0.97 1.08 1re9A1 VAL 34 HG23 0.17 -0.01 0.02 -0.04 0.95 1.09 1re9A1 LEU 35 H -0.10 0.59 -0.32 -0.55 8.37 7.99 1re9A1 LEU 35 HA -0.44 0.00 0.31 -0.75 4.35 3.48 1re9A1 LEU 35 HB2 -0.18 0.20 0.08 -0.04 1.64 1.70 1re9A1 LEU 35 HB3 -0.23 -0.02 0.03 -0.04 1.64 1.37 1re9A1 LEU 35 HG -0.60 -0.06 -0.01 -0.04 1.64 0.93 1re9A1 LEU 35 HD13 -0.85 0.00 -0.02 -0.04 0.93 0.02 1re9A1 LEU 35 HD23 -0.34 -0.02 -0.06 -0.04 0.89 0.43 1re9A1 GLN 36 H -0.07 0.43 -0.60 -0.55 8.47 7.68 1re9A1 GLN 36 HA -0.09 0.22 0.82 -0.75 4.36 4.55 1re9A1 GLN 36 HB2 -0.03 0.14 0.10 -0.04 2.15 2.31 1re9A1 GLN 36 HB3 -0.04 -0.16 0.18 -0.04 2.02 1.96 1re9A1 GLN 36 HG2 -0.06 0.01 0.01 -0.04 2.40 2.32 1re9A1 GLN 36 HG3 -0.06 -0.04 -0.24 -0.04 2.39 2.01 1re9A1 GLN 36 HE21 -0.03 0.19 -0.02 -0.04 6.97 7.07 1re9A1 GLN 36 HE22 -0.04 0.39 0.14 -0.04 7.69 8.14 1re9A1 GLU 37 H -0.09 0.40 -0.20 -0.55 8.60 8.15 1re9A1 GLU 37 HA -0.03 0.03 0.59 -0.75 4.29 4.13 1re9A1 GLU 37 HB2 -0.04 0.14 0.12 -0.04 2.09 2.26 1re9A1 GLU 37 HB3 -0.01 -0.15 0.10 -0.04 1.99 1.89 1re9A1 GLU 37 HG2 0.00 -0.03 0.05 -0.04 2.34 2.32 1re9A1 GLU 37 HG3 -0.01 0.11 0.11 -0.04 2.34 2.51 1re9A1 SER 38 H -0.02 0.09 0.16 -0.55 8.46 8.15 1re9A1 SER 38 HA -0.03 0.15 0.22 -0.75 4.49 4.07 1re9A1 SER 38 HB2 -0.01 0.01 0.08 -0.04 3.95 3.98 1re9A1 SER 38 HB3 -0.01 0.01 0.13 -0.04 3.93 4.01 1re9A1 ASN 39 H -0.02 0.01 -0.36 -0.55 8.53 7.61 1re9A1 ASN 39 HA -0.00 0.20 0.82 -0.75 4.76 5.02 1re9A1 ASN 39 HB2 0.02 0.02 0.14 -0.04 2.88 3.03 1re9A1 ASN 39 HB3 0.01 -0.05 0.02 -0.04 2.79 2.73 1re9A1 ASN 39 HD21 0.06 -0.01 -0.03 -0.04 7.03 7.00 1re9A1 ASN 39 HD22 0.04 -0.01 -0.01 -0.04 7.74 7.72 1re9A1 VAL 40 H -0.08 0.53 -0.31 -0.55 8.24 7.83 1re9A1 VAL 40 HA -0.13 0.14 0.80 -0.75 4.13 4.19 1re9A1 VAL 40 HB -0.24 0.19 0.03 -0.04 2.12 2.06 1re9A1 VAL 40 HG13 -0.53 0.02 -0.06 -0.04 0.97 0.36 1re9A1 VAL 40 HG23 -0.39 -0.04 -0.08 -0.04 0.95 0.40 1re9A1 PRO 41 HA -0.02 0.02 0.40 -0.51 4.44 4.33 1re9A1 PRO 41 HB2 0.04 0.12 -0.07 -0.04 2.28 2.32 1re9A1 PRO 41 HB3 0.05 -0.07 0.13 -0.04 2.02 2.09 1re9A1 PRO 41 HG2 0.08 0.10 0.12 -0.04 2.03 2.29 1re9A1 PRO 41 HG3 0.08 0.01 0.07 -0.04 2.03 2.14 1re9A1 PRO 41 HD2 -0.02 0.07 0.13 -0.04 3.68 3.82 1re9A1 PRO 41 HD3 0.00 0.29 0.26 -0.04 3.65 4.17 1re9A1 ASP 42 H -0.03 0.09 0.15 -0.55 8.40 8.05 1re9A1 ASP 42 HA -0.07 0.11 0.42 -0.75 4.63 4.33 1re9A1 ASP 42 HB2 -0.09 0.03 0.14 -0.04 2.71 2.74 1re9A1 ASP 42 HB3 -0.16 -0.11 0.02 -0.04 2.70 2.41 1re9A1 LEU 43 H 0.00 0.15 -0.17 -0.55 8.37 7.81 1re9A1 LEU 43 HA 0.07 0.27 0.93 -0.75 4.35 4.87 1re9A1 LEU 43 HB2 -0.04 -0.09 -0.09 -0.04 1.64 1.38 1re9A1 LEU 43 HB3 -0.01 -0.01 0.09 -0.04 1.64 1.67 1re9A1 LEU 43 HG 0.02 0.03 -0.22 -0.04 1.64 1.43 1re9A1 LEU 43 HD13 0.13 0.03 -0.14 -0.04 0.93 0.92 1re9A1 LEU 43 HD23 -0.17 -0.02 -0.09 -0.04 0.89 0.57 1re9A1 VAL 44 H 0.19 0.58 0.31 -0.55 8.24 8.76 1re9A1 VAL 44 HA 0.26 0.24 1.03 -0.75 4.13 4.91 1re9A1 VAL 44 HB 0.17 0.09 0.13 -0.04 2.12 2.46 1re9A1 VAL 44 HG13 -0.01 0.01 -0.22 -0.04 0.97 0.70 1re9A1 VAL 44 HG23 0.04 -0.01 -0.06 -0.04 0.95 0.87 1re9A1 TRP 45 H 0.27 0.73 0.28 -0.55 7.97 8.70 1re9A1 TRP 45 HA -0.24 0.21 0.98 -0.75 4.62 4.81 1re9A1 TRP 45 HB2 -0.96 -0.02 -0.08 -0.04 3.23 2.13 1re9A1 TRP 45 HB3 -0.30 -0.03 -0.04 -0.04 3.23 2.82 1re9A1 TRP 45 HD1 -0.24 -0.13 -0.42 -0.04 7.22 6.39 1re9A1 TRP 45 HE1 -0.22 0.02 -0.21 -0.04 10.20 9.75 1re9A1 TRP 45 HE3 -2.81 -0.01 -0.17 -0.04 7.59 4.56 1re9A1 TRP 45 HZ2 -0.17 0.10 -0.04 -0.04 7.44 7.29 1re9A1 TRP 45 HZ3 -0.71 -0.04 -0.03 -0.04 7.13 6.31 1re9A1 TRP 45 HH2 -0.12 0.03 -0.09 -0.04 7.19 6.98 1re9A1 THR 46 H -0.84 0.71 0.34 -0.55 8.28 7.94 1re9A1 THR 46 HA -0.19 0.14 0.99 -0.75 4.39 4.58 1re9A1 THR 46 HB -0.19 0.09 0.23 -0.04 4.32 4.42 1re9A1 THR 46 HG23 -0.95 0.06 0.07 -0.04 1.22 0.36 1re9A1 ARG 47 H -0.13 0.12 0.07 -0.55 8.46 7.98 1re9A1 ARG 47 HA -0.07 0.20 0.68 -0.75 4.34 4.39 1re9A1 ARG 47 HB2 -0.02 -0.05 0.02 -0.04 1.90 1.81 1re9A1 ARG 47 HB3 0.03 0.13 0.04 -0.04 1.80 1.96 1re9A1 ARG 47 HG2 0.34 0.07 -0.14 -0.04 1.67 1.90 1re9A1 ARG 47 HG3 0.17 -0.07 -0.10 -0.04 1.67 1.63 1re9A1 ARG 47 HD2 0.04 0.17 -0.07 -0.04 3.22 3.32 1re9A1 ARG 47 HD3 0.05 -0.04 -0.04 -0.04 3.22 3.15 1re9A1 CYS 48 H -0.20 0.05 -0.19 -0.55 8.50 7.61 1re9A1 CYS 48 HA -0.07 0.11 0.59 -0.75 4.58 4.45 1re9A1 CYS 48 HB2 -0.13 0.17 -0.04 -0.04 2.97 2.93 1re9A1 CYS 48 HB3 -0.07 -0.07 0.02 -0.04 2.97 2.81 1re9A1 ASN 49 H -0.02 0.19 0.16 -0.55 8.53 8.31 1re9A1 ASN 49 HA 0.03 0.04 0.31 -0.75 4.76 4.38 1re9A1 ASN 49 HB2 0.16 0.16 -0.34 -0.04 2.88 2.82 1re9A1 ASN 49 HB3 0.12 -0.02 0.09 -0.04 2.79 2.94 1re9A1 ASN 49 HD21 0.08 -0.12 -0.05 -0.04 7.03 6.91 1re9A1 ASN 49 HD22 0.09 0.08 -0.13 -0.04 7.74 7.74 1re9A1 GLY 50 H -0.01 0.11 -0.26 -0.55 8.43 7.73 1re9A1 GLY 50 HA2 0.02 -0.01 0.34 -0.51 4.01 3.85 1re9A1 GLY 50 HA3 0.03 0.06 0.74 -0.51 4.01 4.33 1re9A1 GLY 51 H -0.10 0.46 -0.54 -0.55 8.43 7.70 1re9A1 GLY 51 HA2 -0.60 0.31 0.51 -0.51 4.01 3.73 1re9A1 GLY 51 HA3 -0.03 0.07 0.65 -0.51 4.01 4.19 1re9A1 HIS 52 H -1.71 0.58 0.36 -0.55 8.41 7.10 1re9A1 HIS 52 HA -0.95 0.07 0.60 -0.75 4.63 3.59 1re9A1 HIS 52 HB2 -0.16 0.03 -0.02 -0.04 3.26 3.07 1re9A1 HIS 52 HB3 -0.26 0.12 -0.17 -0.04 3.20 2.85 1re9A1 HIS 52 HD2 -0.18 0.06 -0.23 -0.04 6.97 6.57 1re9A1 HIS 52 HE1 -0.01 -0.03 -0.10 -0.04 7.75 7.57 1re9A1 TRP 53 H 0.11 0.61 0.39 -0.55 7.97 8.53 1re9A1 TRP 53 HA 0.07 0.23 0.93 -0.75 4.62 5.10 1re9A1 TRP 53 HB2 0.18 -0.07 0.15 -0.04 3.23 3.44 1re9A1 TRP 53 HB3 0.17 0.01 0.04 -0.04 3.23 3.42 1re9A1 TRP 53 HD1 0.35 0.10 -0.10 -0.04 7.22 7.53 1re9A1 TRP 53 HE1 0.43 -0.11 0.01 -0.04 10.20 10.49 1re9A1 TRP 53 HE3 0.25 0.19 -0.38 -0.04 7.59 7.61 1re9A1 TRP 53 HZ2 0.10 0.08 -0.03 -0.04 7.44 7.54 1re9A1 TRP 53 HZ3 0.11 0.02 -0.20 -0.04 7.13 7.01 1re9A1 TRP 53 HH2 -0.05 0.01 -0.04 -0.04 7.19 7.07 1re9A1 ILE 54 H 0.33 0.70 0.38 -0.55 8.25 9.11 1re9A1 ILE 54 HA 0.18 0.25 0.78 -0.75 4.18 4.64 1re9A1 ILE 54 HB 0.04 -0.04 0.06 -0.04 1.89 1.92 1re9A1 ILE 54 HG12 0.24 0.02 -0.08 -0.04 1.49 1.63 1re9A1 ILE 54 HG13 -0.02 -0.04 -0.49 -0.04 1.21 0.62 1re9A1 ILE 54 HG23 0.03 0.01 -0.19 -0.04 0.93 0.74 1re9A1 ILE 54 HD13 -0.01 -0.00 -0.07 -0.04 0.88 0.75 1re9A1 ALA 55 H 0.08 0.55 0.23 -0.55 8.40 8.71 1re9A1 ALA 55 HA 0.03 0.17 0.94 -0.75 4.34 4.73 1re9A1 ALA 55 HB3 -0.01 -0.04 0.03 -0.04 1.41 1.35 1re9A1 THR 56 H -0.04 0.55 0.34 -0.55 8.28 8.57 1re9A1 THR 56 HA -0.03 0.19 0.70 -0.75 4.39 4.50 1re9A1 THR 56 HB -0.10 -0.01 -0.02 -0.04 4.32 4.15 1re9A1 THR 56 HG23 -0.10 0.03 -0.15 -0.04 1.22 0.95 1re9A1 ARG 57 H -0.06 0.07 0.04 -0.55 8.46 7.96 1re9A1 ARG 57 HA -0.05 0.29 0.88 -0.75 4.34 4.71 1re9A1 ARG 57 HB2 -0.10 -0.11 0.07 -0.04 1.90 1.72 1re9A1 ARG 57 HB3 -0.07 -0.10 0.06 -0.04 1.80 1.66 1re9A1 ARG 57 HG2 -0.07 0.10 -0.32 -0.04 1.67 1.33 1re9A1 ARG 57 HG3 -0.08 -0.01 -0.02 -0.04 1.67 1.53 1re9A1 ARG 57 HD2 -0.05 -0.11 0.03 -0.04 3.22 3.05 1re9A1 ARG 57 HD3 -0.05 0.08 0.06 -0.04 3.22 3.27 1re9A1 GLY 58 H -0.04 0.28 0.12 -0.55 8.43 8.23 1re9A1 GLY 58 HA2 -0.04 0.06 0.21 -0.51 4.01 3.73 1re9A1 GLY 58 HA3 -0.04 0.18 0.30 -0.51 4.01 3.94 1re9A1 GLN 59 H -0.06 0.10 -0.24 -0.55 8.47 7.73 1re9A1 GLN 59 HA -0.04 0.10 0.28 -0.75 4.36 3.95 1re9A1 GLN 59 HB2 -0.03 0.06 0.05 -0.04 2.15 2.18 1re9A1 GLN 59 HB3 -0.08 -0.03 0.05 -0.04 2.02 1.92 1re9A1 GLN 59 HG2 -0.01 -0.01 -0.25 -0.04 2.40 2.09 1re9A1 GLN 59 HG3 0.01 0.02 0.01 -0.04 2.39 2.38 1re9A1 GLN 59 HE21 0.01 0.02 -0.02 -0.04 6.97 6.95 1re9A1 GLN 59 HE22 0.00 0.02 -0.02 -0.04 7.69 7.65 1re9A1 LEU 60 H -0.12 0.14 -0.24 -0.55 8.37 7.60 1re9A1 LEU 60 HA -0.08 0.06 0.37 -0.75 4.35 3.95 1re9A1 LEU 60 HB2 -0.14 0.02 0.10 -0.04 1.64 1.58 1re9A1 LEU 60 HB3 -0.03 0.04 -0.05 -0.04 1.64 1.56 1re9A1 LEU 60 HG -1.08 -0.01 -0.04 -0.04 1.64 0.47 1re9A1 LEU 60 HD13 -0.50 -0.02 -0.04 -0.04 0.93 0.32 1re9A1 LEU 60 HD23 -0.31 0.04 -0.10 -0.04 0.89 0.48 1re9A1 ILE 61 H -0.04 0.51 -0.17 -0.55 8.25 7.99 1re9A1 ILE 61 HA -0.11 0.05 0.37 -0.75 4.18 3.74 1re9A1 ILE 61 HB 0.00 -0.01 -0.02 -0.04 1.89 1.82 1re9A1 ILE 61 HG12 -0.01 -0.00 -0.16 -0.04 1.49 1.27 1re9A1 ILE 61 HG13 -0.03 -0.05 -0.20 -0.04 1.21 0.89 1re9A1 ILE 61 HG23 0.16 0.01 -0.33 -0.04 0.93 0.73 1re9A1 ILE 61 HD13 0.00 0.06 -0.42 -0.04 0.88 0.48 1re9A1 ARG 62 H -0.04 0.67 -0.11 -0.55 8.46 8.44 1re9A1 ARG 62 HA 0.03 0.03 0.36 -0.75 4.34 4.01 1re9A1 ARG 62 HB2 -0.11 0.11 0.08 -0.04 1.90 1.94 1re9A1 ARG 62 HB3 -0.37 -0.05 -0.04 -0.04 1.80 1.30 1re9A1 ARG 62 HG2 -0.71 -0.03 -0.05 -0.04 1.67 0.84 1re9A1 ARG 62 HG3 -0.18 0.05 -0.00 -0.04 1.67 1.49 1re9A1 ARG 62 HD2 -0.14 0.00 -0.10 -0.04 3.22 2.94 1re9A1 ARG 62 HD3 -0.34 0.00 -0.05 -0.04 3.22 2.79 1re9A1 GLU 63 H 0.07 0.46 -0.26 -0.55 8.60 8.32 1re9A1 GLU 63 HA 0.18 -0.01 0.39 -0.75 4.29 4.09 1re9A1 GLU 63 HB2 0.22 0.07 0.18 -0.04 2.09 2.52 1re9A1 GLU 63 HB3 0.37 -0.06 -0.02 -0.04 1.99 2.25 1re9A1 GLU 63 HG2 0.16 -0.05 0.03 -0.04 2.34 2.43 1re9A1 GLU 63 HG3 0.10 0.11 0.07 -0.04 2.34 2.58 1re9A1 ALA 64 H -0.02 0.58 -0.22 -0.55 8.40 8.20 1re9A1 ALA 64 HA -0.37 0.00 0.47 -0.75 4.34 3.69 1re9A1 ALA 64 HB3 -1.00 0.01 0.02 -0.04 1.41 0.40 1re9A1 TYR 65 H 0.01 0.50 -0.19 -0.55 8.29 8.05 1re9A1 TYR 65 HA 0.09 0.08 0.41 -0.75 4.56 4.39 1re9A1 TYR 65 HB2 0.20 0.03 0.04 -0.04 3.06 3.29 1re9A1 TYR 65 HB3 0.18 0.13 -0.10 -0.04 2.98 3.15 1re9A1 TYR 65 HD2 0.07 -0.01 -0.08 -0.04 7.15 7.08 1re9A1 TYR 65 HE2 0.01 0.06 -0.10 -0.04 6.85 6.78 1re9A1 GLU 66 H 0.25 0.44 -0.41 -0.55 8.60 8.34 1re9A1 GLU 66 HA 0.19 -0.06 0.60 -0.75 4.29 4.27 1re9A1 GLU 66 HB2 0.20 0.19 0.13 -0.04 2.09 2.56 1re9A1 GLU 66 HB3 0.15 -0.10 0.03 -0.04 1.99 2.03 1re9A1 GLU 66 HG2 0.14 -0.11 0.02 -0.04 2.34 2.35 1re9A1 GLU 66 HG3 0.40 0.16 -0.01 -0.04 2.34 2.85 1re9A1 ASP 67 H 0.19 0.41 -0.30 -0.55 8.40 8.15 1re9A1 ASP 67 HA 0.01 0.04 0.60 -0.75 4.63 4.52 1re9A1 ASP 67 HB2 0.21 0.06 0.09 -0.04 2.71 3.02 1re9A1 ASP 67 HB3 0.39 0.10 0.24 -0.04 2.70 3.38 1re9A1 TYR 68 H 0.06 0.33 0.03 -0.55 8.29 8.16 1re9A1 TYR 68 HA 0.14 0.41 0.35 -0.75 4.56 4.71 1re9A1 TYR 68 HB2 0.11 -0.03 0.11 -0.04 3.06 3.21 1re9A1 TYR 68 HB3 0.13 0.06 0.10 -0.04 2.98 3.22 1re9A1 TYR 68 HD2 0.04 0.09 -0.06 -0.04 7.15 7.18 1re9A1 TYR 68 HE2 0.01 0.03 -0.02 -0.04 6.85 6.82 1re9A1 ARG 69 H -0.59 0.03 -0.27 -0.55 8.46 7.08 1re9A1 ARG 69 HA -0.18 0.12 0.50 -0.75 4.34 4.02 1re9A1 ARG 69 HB2 -0.53 -0.05 0.02 -0.04 1.90 1.30 1re9A1 ARG 69 HB3 -0.43 0.03 -0.02 -0.04 1.80 1.34 1re9A1 ARG 69 HG2 -0.32 0.04 0.02 -0.04 1.67 1.37 1re9A1 ARG 69 HG3 -0.99 -0.05 0.03 -0.04 1.67 0.62 1re9A1 ARG 69 HD2 -0.33 -0.01 0.01 -0.04 3.22 2.84 1re9A1 ARG 69 HD3 -0.28 0.01 -0.01 -0.04 3.22 2.90 1re9A1 HIS 70 H -0.29 0.13 -0.22 -0.55 8.41 7.48 1re9A1 HIS 70 HA -0.36 0.09 0.76 -0.75 4.63 4.38 1re9A1 HIS 70 HB2 -0.80 0.08 0.04 -0.04 3.26 2.54 1re9A1 HIS 70 HB3 -1.03 -0.01 -0.05 -0.04 3.20 2.06 1re9A1 HIS 70 HD2 -0.42 0.02 -0.09 -0.04 6.97 6.43 1re9A1 HIS 70 HE1 -0.33 -0.01 -0.03 -0.04 7.75 7.33 1re9A1 PHE 71 H 0.05 0.44 -0.06 -0.55 8.34 8.22 1re9A1 PHE 71 HA 0.00 0.13 0.66 -0.75 4.62 4.67 1re9A1 PHE 71 HB2 -0.02 0.25 0.13 -0.04 3.15 3.47 1re9A1 PHE 71 HB3 -0.05 -0.04 -0.07 -0.04 3.06 2.86 1re9A1 PHE 71 HD2 -0.08 0.11 -0.05 -0.04 7.28 7.22 1re9A1 PHE 71 HE2 -0.29 -0.03 -0.12 -0.04 7.38 6.90 1re9A1 PHE 71 HZ -1.20 -0.04 -0.12 -0.04 7.32 5.92 1re9A1 SER 72 H 0.09 0.64 0.19 -0.55 8.46 8.82 1re9A1 SER 72 HA 0.15 0.14 0.64 -0.75 4.49 4.67 1re9A1 SER 72 HB2 0.06 0.11 0.03 -0.04 3.95 4.11 1re9A1 SER 72 HB3 0.06 0.13 0.11 -0.04 3.93 4.18 1re9A1 SER 73 H 0.11 0.15 0.07 -0.55 8.46 8.23 1re9A1 SER 73 HA 0.02 0.20 0.56 -0.75 4.49 4.51 1re9A1 SER 73 HB2 0.05 -0.03 -0.26 -0.04 3.95 3.67 1re9A1 SER 73 HB3 -0.10 0.31 0.10 -0.04 3.93 4.20 1re9A1 GLU 74 H 0.05 -0.03 -0.46 -0.55 8.60 7.61 1re9A1 GLU 74 HA 0.02 0.35 0.29 -0.75 4.29 4.19 1re9A1 GLU 74 HB2 0.03 -0.07 0.07 -0.04 2.09 2.07 1re9A1 GLU 74 HB3 0.03 -0.06 0.02 -0.04 1.99 1.94 1re9A1 GLU 74 HG2 0.02 0.03 -0.16 -0.04 2.34 2.19 1re9A1 GLU 74 HG3 0.01 0.07 0.10 -0.04 2.34 2.49 1re9A1 CYS 75 H 0.02 0.08 -0.52 -0.55 8.50 7.54 1re9A1 CYS 75 HA -0.03 0.37 0.63 -0.75 4.58 4.80 1re9A1 CYS 75 HB2 0.02 0.02 -0.23 -0.04 2.97 2.73 1re9A1 CYS 75 HB3 0.03 -0.06 0.02 -0.04 2.97 2.92 1re9A1 PRO 76 HA -0.02 0.21 0.35 -0.51 4.44 4.47 1re9A1 PRO 76 HB2 -0.18 -0.15 0.13 -0.04 2.28 2.04 1re9A1 PRO 76 HB3 -0.10 0.11 0.14 -0.04 2.02 2.13 1re9A1 PRO 76 HG2 -1.29 -0.12 -0.07 -0.04 2.03 0.51 1re9A1 PRO 76 HG3 -0.20 0.15 -0.00 -0.04 2.03 1.94 1re9A1 PRO 76 HD2 -0.30 0.09 0.21 -0.04 3.68 3.64 1re9A1 PRO 76 HD3 -0.07 0.43 -0.21 -0.04 3.65 3.77 1re9A1 PHE 77 H -0.12 0.13 -0.17 -0.55 8.34 7.63 1re9A1 PHE 77 HA -0.14 0.19 0.97 -0.75 4.62 4.88 1re9A1 PHE 77 HB2 -0.27 -0.07 -0.20 -0.04 3.15 2.57 1re9A1 PHE 77 HB3 -0.21 0.10 -0.13 -0.04 3.06 2.78 1re9A1 PHE 77 HD2 -0.47 0.07 -0.25 -0.04 7.28 6.59 1re9A1 PHE 77 HE2 -0.55 -0.02 -0.07 -0.04 7.38 6.70 1re9A1 PHE 77 HZ -0.62 -0.03 -0.07 -0.04 7.32 6.55 1re9A1 ILE 78 H 0.00 0.20 0.09 -0.55 8.25 8.00 1re9A1 ILE 78 HA -0.02 0.01 0.59 -0.75 4.18 4.01 1re9A1 ILE 78 HB -0.16 -0.00 0.06 -0.04 1.89 1.74 1re9A1 ILE 78 HG12 -0.32 0.06 -0.10 -0.04 1.49 1.08 1re9A1 ILE 78 HG13 -0.15 0.01 -0.38 -0.04 1.21 0.64 1re9A1 ILE 78 HG23 -0.06 0.02 -0.12 -0.04 0.93 0.73 1re9A1 ILE 78 HD13 -0.92 0.00 -0.17 -0.04 0.88 -0.25 1re9A1 PRO 79 HA 0.01 0.25 0.41 -0.51 4.44 4.60 1re9A1 PRO 79 HB2 0.01 -0.08 0.05 -0.04 2.28 2.22 1re9A1 PRO 79 HB3 0.02 0.14 0.10 -0.04 2.02 2.23 1re9A1 PRO 79 HG2 -0.02 -0.20 0.01 -0.04 2.03 1.77 1re9A1 PRO 79 HG3 -0.06 0.08 0.07 -0.04 2.03 2.08 1re9A1 PRO 79 HD2 -0.05 0.10 0.26 -0.04 3.68 3.95 1re9A1 PRO 79 HD3 -0.02 0.13 0.22 -0.04 3.65 3.94 1re9A1 ARG 80 H 0.02 0.27 0.18 -0.55 8.46 8.39 1re9A1 ARG 80 HA 0.02 0.22 0.27 -0.75 4.34 4.09 1re9A1 ARG 80 HB2 0.04 0.12 0.18 -0.04 1.90 2.20 1re9A1 ARG 80 HB3 0.04 -0.06 0.13 -0.04 1.80 1.86 1re9A1 ARG 80 HG2 0.04 -0.06 -0.15 -0.04 1.67 1.45 1re9A1 ARG 80 HG3 0.04 0.07 0.06 -0.04 1.67 1.80 1re9A1 ARG 80 HD2 0.05 -0.05 0.00 -0.04 3.22 3.18 1re9A1 ARG 80 HD3 0.05 0.02 0.00 -0.04 3.22 3.25 1re9A1 GLU 81 H 0.02 0.09 -0.17 -0.55 8.60 7.99 1re9A1 GLU 81 HA 0.03 0.11 0.47 -0.75 4.29 4.15 1re9A1 GLU 81 HB2 0.02 -0.02 0.06 -0.04 2.09 2.11 1re9A1 GLU 81 HB3 0.04 -0.02 0.01 -0.04 1.99 1.98 1re9A1 GLU 81 HG2 0.02 0.03 0.03 -0.04 2.34 2.37 1re9A1 GLU 81 HG3 0.03 0.03 0.04 -0.04 2.34 2.39 1re9A1 ALA 82 H -0.00 0.32 -0.28 -0.55 8.40 7.88 1re9A1 ALA 82 HA -0.01 -0.04 0.54 -0.75 4.34 4.08 1re9A1 ALA 82 HB3 -0.17 0.03 -0.04 -0.04 1.41 1.19 1re9A1 GLY 83 H -0.00 0.45 -0.15 -0.55 8.43 8.18 1re9A1 GLY 83 HA2 -0.19 -0.03 0.41 -0.51 4.01 3.70 1re9A1 GLY 83 HA3 -0.04 0.11 0.27 -0.51 4.01 3.84 1re9A1 GLU 84 H 0.02 0.49 -0.22 -0.55 8.60 8.35 1re9A1 GLU 84 HA 0.03 0.11 0.50 -0.75 4.29 4.17 1re9A1 GLU 84 HB2 0.04 -0.03 0.13 -0.04 2.09 2.19 1re9A1 GLU 84 HB3 0.04 -0.05 -0.01 -0.04 1.99 1.92 1re9A1 GLU 84 HG2 0.03 0.02 0.01 -0.04 2.34 2.36 1re9A1 GLU 84 HG3 0.03 0.15 0.03 -0.04 2.34 2.50 1re9A1 ALA 85 H 0.08 0.33 -0.18 -0.55 8.40 8.09 1re9A1 ALA 85 HA 0.10 0.02 0.47 -0.75 4.34 4.18 1re9A1 ALA 85 HB3 0.23 -0.04 0.11 -0.04 1.41 1.68 1re9A1 TYR 86 H 0.11 0.32 -0.52 -0.55 8.29 7.65 1re9A1 TYR 86 HA 0.12 -0.09 0.33 -0.75 4.56 4.16 1re9A1 TYR 86 HB2 -0.35 0.01 0.06 -0.04 3.06 2.74 1re9A1 TYR 86 HB3 -0.34 0.24 0.19 -0.04 2.98 3.02 1re9A1 TYR 86 HD2 -0.27 0.10 -0.07 -0.04 7.15 6.87 1re9A1 TYR 86 HE2 -0.24 0.04 -0.18 -0.04 6.85 6.43 1re9A1 ASP 87 H -0.32 0.00 0.16 -0.55 8.40 7.70 1re9A1 ASP 87 HA -0.17 0.38 1.09 -0.75 4.63 5.18 1re9A1 ASP 87 HB2 -0.02 -0.06 0.12 -0.04 2.71 2.70 1re9A1 ASP 87 HB3 0.00 0.15 -0.26 -0.04 2.70 2.54 1re9A1 PHE 88 H -1.03 0.06 -0.02 -0.55 8.34 6.80 1re9A1 PHE 88 HA -0.12 0.16 0.54 -0.75 4.62 4.45 1re9A1 PHE 88 HB2 -0.60 -0.01 0.02 -0.04 3.15 2.51 1re9A1 PHE 88 HB3 -0.08 0.02 0.03 -0.04 3.06 2.99 1re9A1 PHE 88 HD2 0.14 0.00 -0.06 -0.04 7.28 7.32 1re9A1 PHE 88 HE2 -0.02 0.02 -0.08 -0.04 7.38 7.26 1re9A1 PHE 88 HZ -0.05 0.03 -0.05 -0.04 7.32 7.21 1re9A1 ILE 89 H 0.01 0.55 0.08 -0.55 8.25 8.34 1re9A1 ILE 89 HA -0.06 0.06 0.77 -0.75 4.18 4.20 1re9A1 ILE 89 HB -0.10 -0.00 -0.11 -0.04 1.89 1.63 1re9A1 ILE 89 HG12 -0.29 0.02 -0.16 -0.04 1.49 1.02 1re9A1 ILE 89 HG13 -0.13 0.14 -0.26 -0.04 1.21 0.92 1re9A1 ILE 89 HG23 -0.27 -0.00 -0.18 -0.04 0.93 0.43 1re9A1 ILE 89 HD13 -0.43 0.01 -0.02 -0.04 0.88 0.40 1re9A1 PRO 90 HA -0.02 0.05 0.32 -0.51 4.44 4.28 1re9A1 PRO 90 HB2 0.11 0.10 -0.01 -0.04 2.28 2.44 1re9A1 PRO 90 HB3 0.09 -0.01 0.06 -0.04 2.02 2.11 1re9A1 PRO 90 HG2 0.07 0.06 0.00 -0.04 2.03 2.12 1re9A1 PRO 90 HG3 0.11 0.03 -0.26 -0.04 2.03 1.86 1re9A1 PRO 90 HD2 0.11 0.07 0.14 -0.04 3.68 3.96 1re9A1 PRO 90 HD3 0.07 0.21 0.56 -0.04 3.65 4.45 1re9A1 THR 91 H 0.13 0.10 -0.25 -0.55 8.28 7.72 1re9A1 THR 91 HA 0.09 0.08 0.20 -0.75 4.39 4.01 1re9A1 THR 91 HB 0.22 0.06 0.00 -0.04 4.32 4.56 1re9A1 THR 91 HG23 0.17 -0.01 -0.03 -0.04 1.22 1.31 1re9A1 SER 92 H 0.02 0.25 -0.33 -0.55 8.46 7.84 1re9A1 SER 92 HA 0.03 0.51 1.02 -0.75 4.49 5.30 1re9A1 SER 92 HB2 -0.02 0.15 0.23 -0.04 3.95 4.26 1re9A1 SER 92 HB3 -0.09 -0.12 -0.08 -0.04 3.93 3.59 1re9A1 MET 93 H 0.11 0.45 -0.18 -0.55 8.47 8.30 1re9A1 MET 93 HA 0.03 0.13 0.81 -0.75 4.52 4.74 1re9A1 MET 93 HB2 0.04 0.04 0.00 -0.04 2.15 2.20 1re9A1 MET 93 HB3 0.01 -0.06 -0.02 -0.04 2.03 1.93 1re9A1 MET 93 HG2 -0.09 0.08 -0.15 -0.04 2.63 2.43 1re9A1 MET 93 HG3 -0.10 -0.02 -0.23 -0.04 2.56 2.17 1re9A1 MET 93 HE3 -0.53 0.01 -0.08 -0.04 2.10 1.45 1re9A1 ASP 94 H 0.06 0.14 0.14 -0.55 8.40 8.19 1re9A1 ASP 94 HA 0.12 0.23 0.87 -0.75 4.63 5.10 1re9A1 ASP 94 HB2 0.08 -0.04 0.08 -0.04 2.71 2.78 1re9A1 ASP 94 HB3 0.13 0.17 0.11 -0.04 2.70 3.06 1re9A1 PRO 95 HA -0.13 -0.15 0.48 -0.51 4.44 4.13 1re9A1 PRO 95 HB2 -0.67 0.07 -0.05 -0.04 2.28 1.59 1re9A1 PRO 95 HB3 -0.29 0.03 0.13 -0.04 2.02 1.85 1re9A1 PRO 95 HG2 -1.04 0.06 0.10 -0.04 2.03 1.11 1re9A1 PRO 95 HG3 -0.39 0.07 0.06 -0.04 2.03 1.73 1re9A1 PRO 95 HD2 -0.60 0.13 0.22 -0.04 3.68 3.39 1re9A1 PRO 95 HD3 -0.20 0.23 0.19 -0.04 3.65 3.83 1re9A1 PRO 96 HA -0.08 0.04 0.42 -0.51 4.44 4.31 1re9A1 PRO 96 HB2 0.00 0.04 -0.04 -0.04 2.28 2.24 1re9A1 PRO 96 HB3 -0.00 0.05 0.12 -0.04 2.02 2.15 1re9A1 PRO 96 HG2 0.02 0.05 0.09 -0.04 2.03 2.15 1re9A1 PRO 96 HG3 0.03 0.06 0.09 -0.04 2.03 2.17 1re9A1 PRO 96 HD2 0.04 0.11 0.26 -0.04 3.68 4.05 1re9A1 PRO 96 HD3 0.08 0.16 0.24 -0.04 3.65 4.08 1re9A1 GLU 97 H 0.02 0.30 0.05 -0.55 8.60 8.43 1re9A1 GLU 97 HA 0.07 0.04 0.41 -0.75 4.29 4.05 1re9A1 GLU 97 HB2 0.16 -0.00 0.08 -0.04 2.09 2.29 1re9A1 GLU 97 HB3 0.07 0.02 0.13 -0.04 1.99 2.17 1re9A1 GLU 97 HG2 0.05 0.19 0.09 -0.04 2.34 2.62 1re9A1 GLU 97 HG3 0.09 -0.00 -0.35 -0.04 2.34 2.03 1re9A1 GLN 98 H 0.02 0.50 -0.27 -0.55 8.47 8.17 1re9A1 GLN 98 HA 0.14 0.04 0.35 -0.75 4.36 4.13 1re9A1 GLN 98 HB2 0.01 0.05 -0.59 -0.04 2.15 1.58 1re9A1 GLN 98 HB3 -0.11 -0.08 -0.40 -0.04 2.02 1.38 1re9A1 GLN 98 HG2 -0.03 -0.17 -0.03 -0.04 2.40 2.12 1re9A1 GLN 98 HG3 -0.03 0.29 -0.09 -0.04 2.39 2.52 1re9A1 GLN 98 HE21 -0.52 0.47 -0.17 -0.04 6.97 6.71 1re9A1 GLN 98 HE22 -0.37 -0.06 -0.10 -0.04 7.69 7.11 1re9A1 ARG 99 H -0.02 0.38 -0.34 -0.55 8.46 7.93 1re9A1 ARG 99 HA -0.05 0.08 0.19 -0.75 4.34 3.80 1re9A1 ARG 99 HB2 -0.04 0.06 0.14 -0.04 1.90 2.02 1re9A1 ARG 99 HB3 -0.05 -0.00 0.04 -0.04 1.80 1.76 1re9A1 ARG 99 HG2 -0.10 0.04 0.06 -0.04 1.67 1.62 1re9A1 ARG 99 HG3 -0.10 -0.08 0.12 -0.04 1.67 1.57 1re9A1 ARG 99 HD2 -0.04 0.02 0.08 -0.04 3.22 3.24 1re9A1 ARG 99 HD3 -0.05 0.01 0.04 -0.04 3.22 3.19 1re9A1 GLN 100 H -0.02 0.26 -0.07 -0.55 8.47 8.09 1re9A1 GLN 100 HA -0.07 0.10 0.61 -0.75 4.36 4.25 1re9A1 GLN 100 HB2 -0.21 0.06 0.16 -0.04 2.15 2.12 1re9A1 GLN 100 HB3 -0.20 0.01 0.17 -0.04 2.02 1.97 1re9A1 GLN 100 HG2 -0.07 0.04 0.02 -0.04 2.40 2.35 1re9A1 GLN 100 HG3 -0.07 0.06 0.10 -0.04 2.39 2.44 1re9A1 GLN 100 HE21 -0.05 0.03 0.01 -0.04 6.97 6.92 1re9A1 GLN 100 HE22 -0.05 0.04 0.03 -0.04 7.69 7.67 1re9A1 PHE 101 H 0.12 0.28 -0.18 -0.55 8.34 8.01 1re9A1 PHE 101 HA -0.01 0.10 0.59 -0.75 4.62 4.54 1re9A1 PHE 101 HB2 -0.01 0.09 0.11 -0.04 3.15 3.31 1re9A1 PHE 101 HB3 -0.00 -0.01 -0.04 -0.04 3.06 2.96 1re9A1 PHE 101 HD2 -0.01 0.14 -0.02 -0.04 7.28 7.35 1re9A1 PHE 101 HE2 -0.01 -0.02 -0.06 -0.04 7.38 7.24 1re9A1 PHE 101 HZ -0.01 -0.00 -0.06 -0.04 7.32 7.21 1re9A1 ARG 102 H 0.09 0.66 -0.06 -0.55 8.46 8.60 1re9A1 ARG 102 HA 0.05 -0.00 0.53 -0.75 4.34 4.17 1re9A1 ARG 102 HB2 -0.01 0.01 0.08 -0.04 1.90 1.94 1re9A1 ARG 102 HB3 -0.02 0.10 0.13 -0.04 1.80 1.98 1re9A1 ARG 102 HG2 -0.02 -0.05 -0.21 -0.04 1.67 1.35 1re9A1 ARG 102 HG3 -0.01 -0.05 0.02 -0.04 1.67 1.59 1re9A1 ARG 102 HD2 -0.11 0.12 0.04 -0.04 3.22 3.23 1re9A1 ARG 102 HD3 -0.07 -0.07 0.00 -0.04 3.22 3.04 1re9A1 ALA 103 H -0.01 0.48 -0.12 -0.55 8.40 8.20 1re9A1 ALA 103 HA -0.01 0.01 0.50 -0.75 4.34 4.09 1re9A1 ALA 103 HB3 -0.03 0.02 0.13 -0.04 1.41 1.49 1re9A1 LEU 104 H -0.02 0.40 -0.25 -0.55 8.37 7.96 1re9A1 LEU 104 HA -0.02 0.04 0.55 -0.75 4.35 4.17 1re9A1 LEU 104 HB2 -0.06 0.05 0.16 -0.04 1.64 1.75 1re9A1 LEU 104 HB3 0.01 0.07 0.19 -0.04 1.64 1.88 1re9A1 LEU 104 HG 0.02 -0.04 -0.19 -0.04 1.64 1.39 1re9A1 LEU 104 HD13 -0.02 0.02 0.03 -0.04 0.93 0.93 1re9A1 LEU 104 HD23 0.00 0.03 0.00 -0.04 0.89 0.89 1re9A1 ALA 105 H 0.05 0.62 -0.02 -0.55 8.40 8.50 1re9A1 ALA 105 HA 0.04 0.03 0.45 -0.75 4.34 4.10 1re9A1 ALA 105 HB3 0.05 0.02 0.11 -0.04 1.41 1.54 1re9A1 ASN 106 H 0.01 0.59 -0.28 -0.55 8.53 8.31 1re9A1 ASN 106 HA 0.02 -0.08 0.43 -0.75 4.76 4.38 1re9A1 ASN 106 HB2 0.01 0.09 0.14 -0.04 2.88 3.07 1re9A1 ASN 106 HB3 0.00 0.20 0.15 -0.04 2.79 3.10 1re9A1 ASN 106 HD21 0.00 -0.08 0.01 -0.04 7.03 6.92 1re9A1 ASN 106 HD22 -0.00 0.10 -0.03 -0.04 7.74 7.76 1re9A1 GLN 107 H 0.00 0.47 -0.33 -0.55 8.47 8.06 1re9A1 GLN 107 HA -0.00 -0.03 0.43 -0.75 4.36 4.00 1re9A1 GLN 107 HB2 -0.00 0.24 0.12 -0.04 2.15 2.46 1re9A1 GLN 107 HB3 -0.01 -0.05 0.04 -0.04 2.02 1.96 1re9A1 GLN 107 HG2 -0.01 -0.08 0.06 -0.04 2.40 2.32 1re9A1 GLN 107 HG3 -0.01 0.13 0.11 -0.04 2.39 2.58 1re9A1 GLN 107 HE21 -0.03 -0.03 0.01 -0.04 6.97 6.88 1re9A1 GLN 107 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.59 1re9A1 VAL 108 H 0.01 0.40 -0.34 -0.55 8.24 7.75 1re9A1 VAL 108 HA -0.00 0.22 0.99 -0.75 4.13 4.59 1re9A1 VAL 108 HB 0.00 -0.06 0.12 -0.04 2.12 2.14 1re9A1 VAL 108 HG13 -0.00 0.04 -0.09 -0.04 0.97 0.87 1re9A1 VAL 108 HG23 0.03 0.02 -0.00 -0.04 0.95 0.95 1re9A1 VAL 109 H 0.02 0.25 0.10 -0.55 8.24 8.06 1re9A1 VAL 109 HA 0.02 0.24 0.91 -0.75 4.13 4.55 1re9A1 VAL 109 HB 0.03 -0.09 0.12 -0.04 2.12 2.14 1re9A1 VAL 109 HG13 0.06 0.01 -0.16 -0.04 0.97 0.83 1re9A1 VAL 109 HG23 0.03 0.04 -0.27 -0.04 0.95 0.70 1re9A1 GLY 110 H 0.02 0.31 0.12 -0.55 8.43 8.34 1re9A1 GLY 110 HA2 0.07 0.18 0.61 -0.51 4.01 4.36 1re9A1 GLY 110 HA3 0.03 0.13 0.45 -0.51 4.01 4.12 1re9A1 MET 111 H 0.03 0.14 0.16 -0.55 8.47 8.25 1re9A1 MET 111 HA -0.01 0.01 0.25 -0.75 4.52 4.02 1re9A1 MET 111 HB2 -0.31 0.00 0.15 -0.04 2.15 1.95 1re9A1 MET 111 HB3 -0.10 0.06 0.10 -0.04 2.03 2.04 1re9A1 MET 111 HG2 -0.23 0.03 -0.02 -0.04 2.63 2.37 1re9A1 MET 111 HG3 -0.10 0.01 -0.25 -0.04 2.56 2.17 1re9A1 MET 111 HE3 -0.25 0.01 -0.00 -0.04 2.10 1.82 1re9A1 PRO 112 HA -0.02 0.06 0.52 -0.51 4.44 4.49 1re9A1 PRO 112 HB2 -0.02 0.08 -0.02 -0.04 2.28 2.29 1re9A1 PRO 112 HB3 -0.02 0.03 0.09 -0.04 2.02 2.07 1re9A1 PRO 112 HG2 -0.01 0.08 0.01 -0.04 2.03 2.06 1re9A1 PRO 112 HG3 -0.02 0.09 0.03 -0.04 2.03 2.09 1re9A1 PRO 112 HD2 -0.01 0.06 -0.32 -0.04 3.68 3.37 1re9A1 PRO 112 HD3 -0.04 0.10 0.09 -0.04 3.65 3.77 1re9A1 VAL 113 H -0.01 0.27 -0.21 -0.55 8.24 7.74 1re9A1 VAL 113 HA -0.01 0.04 0.43 -0.75 4.13 3.84 1re9A1 VAL 113 HB 0.00 0.29 -0.13 -0.04 2.12 2.24 1re9A1 VAL 113 HG13 -0.00 0.05 -0.17 -0.04 0.97 0.81 1re9A1 VAL 113 HG23 -0.01 -0.02 -0.05 -0.04 0.95 0.83 1re9A1 VAL 114 H 0.00 0.23 -0.55 -0.55 8.24 7.37 1re9A1 VAL 114 HA 0.01 0.02 0.34 -0.75 4.13 3.75 1re9A1 VAL 114 HB 0.00 0.26 0.12 -0.04 2.12 2.46 1re9A1 VAL 114 HG13 0.03 -0.02 -0.14 -0.04 0.97 0.79 1re9A1 VAL 114 HG23 0.04 0.01 -0.18 -0.04 0.95 0.77 1re9A1 ASP 115 H -0.01 0.38 -0.20 -0.55 8.40 8.02 1re9A1 ASP 115 HA 0.01 0.01 0.37 -0.75 4.63 4.26 1re9A1 ASP 115 HB2 -0.01 0.11 0.20 -0.04 2.71 2.98 1re9A1 ASP 115 HB3 -0.00 -0.03 0.09 -0.04 2.70 2.72 1re9A1 LYS 116 H -0.00 0.33 -0.24 -0.55 8.42 7.96 1re9A1 LYS 116 HA -0.00 0.03 0.44 -0.75 4.32 4.03 1re9A1 LYS 116 HB2 -0.01 -0.04 0.10 -0.04 1.87 1.88 1re9A1 LYS 116 HB3 -0.01 0.00 0.12 -0.04 1.79 1.87 1re9A1 LYS 116 HG2 -0.01 0.02 0.23 -0.04 1.46 1.66 1re9A1 LYS 116 HG3 -0.01 0.05 -0.21 -0.04 1.46 1.25 1re9A1 LYS 116 HD2 -0.02 0.03 0.04 -0.04 1.69 1.70 1re9A1 LYS 116 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.55 1re9A1 LYS 116 HE2 -0.01 0.02 0.03 -0.04 2.99 2.98 1re9A1 LYS 116 HE3 -0.01 -0.04 0.02 -0.04 2.99 2.92 1re9A1 LEU 117 H 0.00 0.58 -0.14 -0.55 8.37 8.27 1re9A1 LEU 117 HA -0.00 0.08 0.62 -0.75 4.35 4.30 1re9A1 LEU 117 HB2 0.00 0.08 0.04 -0.04 1.64 1.72 1re9A1 LEU 117 HB3 -0.00 -0.12 0.08 -0.04 1.64 1.55 1re9A1 LEU 117 HG -0.01 0.15 0.05 -0.04 1.64 1.79 1re9A1 LEU 117 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.80 1re9A1 LEU 117 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 1re9A1 GLU 118 H 0.01 0.46 -0.31 -0.55 8.60 8.22 1re9A1 GLU 118 HA 0.04 -0.03 0.22 -0.75 4.29 3.77 1re9A1 GLU 118 HB2 0.03 0.00 0.07 -0.04 2.09 2.15 1re9A1 GLU 118 HB3 0.02 0.00 0.13 -0.04 1.99 2.11 1re9A1 GLU 118 HG2 0.01 0.53 0.19 -0.04 2.34 3.03 1re9A1 GLU 118 HG3 0.02 -0.10 0.01 -0.04 2.34 2.22 1re9A1 ASN 119 H 0.02 0.25 -0.25 -0.55 8.53 8.01 1re9A1 ASN 119 HA 0.04 0.05 0.38 -0.75 4.76 4.48 1re9A1 ASN 119 HB2 0.02 -0.01 0.08 -0.04 2.88 2.94 1re9A1 ASN 119 HB3 0.02 0.03 0.09 -0.04 2.79 2.89 1re9A1 ASN 119 HD21 0.01 0.04 0.05 -0.04 7.03 7.09 1re9A1 ASN 119 HD22 0.01 0.07 0.03 -0.04 7.74 7.81 1re9A1 ARG 120 H 0.03 0.35 -0.16 -0.55 8.46 8.12 1re9A1 ARG 120 HA 0.04 0.04 0.57 -0.75 4.34 4.24 1re9A1 ARG 120 HB2 0.01 0.11 0.11 -0.04 1.90 2.09 1re9A1 ARG 120 HB3 0.02 -0.03 0.07 -0.04 1.80 1.82 1re9A1 ARG 120 HG2 0.01 0.01 0.08 -0.04 1.67 1.73 1re9A1 ARG 120 HG3 0.00 0.03 0.05 -0.04 1.67 1.71 1re9A1 ARG 120 HD2 0.02 -0.04 -0.09 -0.04 3.22 3.07 1re9A1 ARG 120 HD3 0.01 0.02 -0.00 -0.04 3.22 3.20 1re9A1 ILE 121 H 0.05 0.51 -0.09 -0.55 8.25 8.17 1re9A1 ILE 121 HA 0.13 0.02 0.46 -0.75 4.18 4.04 1re9A1 ILE 121 HB 0.09 0.09 0.09 -0.04 1.89 2.13 1re9A1 ILE 121 HG12 -0.04 -0.02 -0.02 -0.04 1.49 1.36 1re9A1 ILE 121 HG13 0.02 0.11 -0.05 -0.04 1.21 1.25 1re9A1 ILE 121 HG23 0.22 -0.01 -0.17 -0.04 0.93 0.93 1re9A1 ILE 121 HD13 0.02 -0.01 -0.10 -0.04 0.88 0.75 1re9A1 GLN 122 H 0.09 0.62 -0.07 -0.55 8.47 8.56 1re9A1 GLN 122 HA 0.11 0.01 0.41 -0.75 4.36 4.13 1re9A1 GLN 122 HB2 0.07 0.01 0.12 -0.04 2.15 2.31 1re9A1 GLN 122 HB3 0.06 0.09 0.18 -0.04 2.02 2.31 1re9A1 GLN 122 HG2 0.04 -0.02 -0.01 -0.04 2.40 2.37 1re9A1 GLN 122 HG3 0.04 -0.00 -0.16 -0.04 2.39 2.23 1re9A1 GLN 122 HE21 0.03 0.02 -0.01 -0.04 6.97 6.97 1re9A1 GLN 122 HE22 0.03 0.00 -0.03 -0.04 7.69 7.66 1re9A1 GLU 123 H 0.07 0.54 -0.14 -0.55 8.60 8.53 1re9A1 GLU 123 HA 0.05 0.02 0.35 -0.75 4.29 3.94 1re9A1 GLU 123 HB2 0.04 0.04 0.15 -0.04 2.09 2.28 1re9A1 GLU 123 HB3 0.05 0.05 0.15 -0.04 1.99 2.20 1re9A1 GLU 123 HG2 0.03 -0.05 0.05 -0.04 2.34 2.33 1re9A1 GLU 123 HG3 0.03 -0.02 0.02 -0.04 2.34 2.33 1re9A1 LEU 124 H 0.12 0.65 -0.13 -0.55 8.37 8.46 1re9A1 LEU 124 HA 0.08 -0.02 0.48 -0.75 4.35 4.14 1re9A1 LEU 124 HB2 0.11 0.01 0.11 -0.04 1.64 1.83 1re9A1 LEU 124 HB3 0.27 0.13 0.18 -0.04 1.64 2.19 1re9A1 LEU 124 HG 0.35 -0.01 -0.24 -0.04 1.64 1.69 1re9A1 LEU 124 HD13 0.07 -0.02 0.02 -0.04 0.93 0.96 1re9A1 LEU 124 HD23 0.08 0.01 0.00 -0.04 0.89 0.94 1re9A1 ALA 125 H 0.19 0.58 -0.11 -0.55 8.40 8.51 1re9A1 ALA 125 HA -0.11 0.01 0.46 -0.75 4.34 3.95 1re9A1 ALA 125 HB3 -0.04 0.02 0.02 -0.04 1.41 1.37 1re9A1 CYS 126 H 0.05 0.54 -0.13 -0.55 8.50 8.42 1re9A1 CYS 126 HA -0.00 0.05 0.39 -0.75 4.58 4.26 1re9A1 CYS 126 HB2 0.02 0.06 0.14 -0.04 2.97 3.15 1re9A1 CYS 126 HB3 -0.00 -0.00 0.04 -0.04 2.97 2.96 1re9A1 SER 127 H 0.04 0.57 -0.17 -0.55 8.46 8.35 1re9A1 SER 127 HA 0.02 0.01 0.37 -0.75 4.49 4.13 1re9A1 SER 127 HB2 0.02 -0.08 0.08 -0.04 3.95 3.94 1re9A1 SER 127 HB3 0.04 0.21 0.17 -0.04 3.93 4.31 1re9A1 LEU 128 H 0.06 0.60 -0.11 -0.55 8.37 8.37 1re9A1 LEU 128 HA 0.06 -0.00 0.41 -0.75 4.35 4.07 1re9A1 LEU 128 HB2 0.12 0.10 0.21 -0.04 1.64 2.04 1re9A1 LEU 128 HB3 0.18 -0.02 0.07 -0.04 1.64 1.83 1re9A1 LEU 128 HG 0.02 0.06 0.08 -0.04 1.64 1.76 1re9A1 LEU 128 HD13 -0.23 -0.02 -0.07 -0.04 0.93 0.57 1re9A1 LEU 128 HD23 0.01 0.01 0.03 -0.04 0.89 0.91 1re9A1 ILE 129 H 0.07 0.60 -0.15 -0.55 8.25 8.22 1re9A1 ILE 129 HA -0.11 -0.01 0.34 -0.75 4.18 3.65 1re9A1 ILE 129 HB -0.12 0.09 0.11 -0.04 1.89 1.93 1re9A1 ILE 129 HG12 -0.14 -0.08 -0.04 -0.04 1.49 1.19 1re9A1 ILE 129 HG13 0.17 0.05 0.05 -0.04 1.21 1.44 1re9A1 ILE 129 HG23 -0.62 0.01 -0.12 -0.04 0.93 0.15 1re9A1 ILE 129 HD13 -0.05 -0.01 -0.28 -0.04 0.88 0.50 1re9A1 GLU 130 H -0.04 0.68 -0.07 -0.55 8.60 8.62 1re9A1 GLU 130 HA -0.08 0.01 0.50 -0.75 4.29 3.96 1re9A1 GLU 130 HB2 -0.04 0.02 0.16 -0.04 2.09 2.19 1re9A1 GLU 130 HB3 -0.01 0.08 0.14 -0.04 1.99 2.15 1re9A1 GLU 130 HG2 -0.01 -0.05 0.01 -0.04 2.34 2.25 1re9A1 GLU 130 HG3 -0.01 0.00 -0.13 -0.04 2.34 2.16 1re9A1 SER 131 H 0.01 0.45 -0.39 -0.55 8.46 7.99 1re9A1 SER 131 HA 0.02 -0.01 0.46 -0.75 4.49 4.21 1re9A1 SER 131 HB2 0.04 -0.11 0.08 -0.04 3.95 3.92 1re9A1 SER 131 HB3 0.03 -0.01 0.13 -0.04 3.93 4.03 1re9A1 LEU 132 H 0.03 0.39 -0.24 -0.55 8.37 8.00 1re9A1 LEU 132 HA 0.14 0.06 0.64 -0.75 4.35 4.43 1re9A1 LEU 132 HB2 0.02 0.12 0.06 -0.04 1.64 1.80 1re9A1 LEU 132 HB3 0.38 -0.08 -0.05 -0.04 1.64 1.85 1re9A1 LEU 132 HG 0.13 0.26 0.04 -0.04 1.64 2.03 1re9A1 LEU 132 HD13 0.33 -0.03 -0.18 -0.04 0.93 1.01 1re9A1 LEU 132 HD23 0.16 -0.01 -0.03 -0.04 0.89 0.96 1re9A1 ARG 133 H -0.02 0.47 -0.05 -0.55 8.46 8.30 1re9A1 ARG 133 HA 0.15 -0.04 0.22 -0.75 4.34 3.92 1re9A1 ARG 133 HB2 -0.19 0.08 0.04 -0.04 1.90 1.79 1re9A1 ARG 133 HB3 -0.03 0.07 0.11 -0.04 1.80 1.91 1re9A1 ARG 133 HG2 0.04 -0.05 -0.25 -0.04 1.67 1.37 1re9A1 ARG 133 HG3 -0.22 0.04 -0.11 -0.04 1.67 1.34 1re9A1 ARG 133 HD2 -0.07 -0.07 -0.32 -0.04 3.22 2.73 1re9A1 ARG 133 HD3 -0.13 0.09 -0.18 -0.04 3.22 2.96 1re9A1 PRO 134 HA 0.10 0.06 0.37 -0.51 4.44 4.47 1re9A1 PRO 134 HB2 0.03 0.01 -0.07 -0.04 2.28 2.20 1re9A1 PRO 134 HB3 0.03 -0.04 0.08 -0.04 2.02 2.06 1re9A1 PRO 134 HG2 0.03 0.04 -0.00 -0.04 2.03 2.06 1re9A1 PRO 134 HG3 0.03 -0.02 0.04 -0.04 2.03 2.03 1re9A1 PRO 134 HD2 0.07 0.20 -0.48 -0.04 3.68 3.43 1re9A1 PRO 134 HD3 0.03 0.21 0.06 -0.04 3.65 3.91 1re9A1 GLN 135 H 0.11 0.54 -0.35 -0.55 8.47 8.22 1re9A1 GLN 135 HA -0.05 0.03 0.52 -0.75 4.36 4.10 1re9A1 GLN 135 HB2 0.01 0.26 0.21 -0.04 2.15 2.58 1re9A1 GLN 135 HB3 -0.09 -0.10 0.12 -0.04 2.02 1.91 1re9A1 GLN 135 HG2 -0.00 -0.09 0.04 -0.04 2.40 2.30 1re9A1 GLN 135 HG3 0.04 0.12 0.08 -0.04 2.39 2.59 1re9A1 GLN 135 HE21 0.01 -0.08 0.02 -0.04 6.97 6.88 1re9A1 GLN 135 HE22 -0.02 -0.04 0.04 -0.04 7.69 7.63 1re9A1 GLY 136 H -0.24 0.35 -0.12 -0.55 8.43 7.87 1re9A1 GLY 136 HA2 -1.76 0.01 0.28 -0.51 4.01 2.03 1re9A1 GLY 136 HA3 -0.57 0.08 0.54 -0.51 4.01 3.56 1re9A1 GLN 137 H -0.89 0.25 -0.28 -0.55 8.47 7.00 1re9A1 GLN 137 HA -0.70 0.19 0.63 -0.75 4.36 3.74 1re9A1 GLN 137 HB2 -0.16 -0.03 0.12 -0.04 2.15 2.05 1re9A1 GLN 137 HB3 -0.31 0.11 -0.07 -0.04 2.02 1.71 1re9A1 GLN 137 HG2 -0.25 0.19 -0.20 -0.04 2.40 2.11 1re9A1 GLN 137 HG3 -0.14 -0.07 -0.22 -0.04 2.39 1.92 1re9A1 GLN 137 HE21 -0.05 -0.05 -0.05 -0.04 6.97 6.79 1re9A1 GLN 137 HE22 -0.05 -0.04 -0.10 -0.04 7.69 7.46 1re9A1 CYS 138 H 0.10 0.57 0.35 -0.55 8.50 8.97 1re9A1 CYS 138 HA 0.10 0.10 0.24 -0.75 4.58 4.26 1re9A1 CYS 138 HB2 0.26 -0.06 0.00 -0.04 2.97 3.13 1re9A1 CYS 138 HB3 0.42 0.24 -0.01 -0.04 2.97 3.58 1re9A1 ASN 139 H 0.10 0.23 0.08 -0.55 8.53 8.39 1re9A1 ASN 139 HA 0.11 0.22 0.71 -0.75 4.76 5.05 1re9A1 ASN 139 HB2 0.05 0.12 0.10 -0.04 2.88 3.11 1re9A1 ASN 139 HB3 0.05 0.03 0.19 -0.04 2.79 3.03 1re9A1 ASN 139 HD21 0.03 0.08 0.07 -0.04 7.03 7.17 1re9A1 ASN 139 HD22 0.03 0.11 0.02 -0.04 7.74 7.87 1re9A1 PHE 140 H 0.23 0.83 0.13 -0.55 8.34 8.98 1re9A1 PHE 140 HA 0.09 0.10 0.20 -0.75 4.62 4.25 1re9A1 PHE 140 HB2 -0.12 0.11 0.03 -0.04 3.15 3.13 1re9A1 PHE 140 HB3 -0.10 0.00 0.08 -0.04 3.06 3.00 1re9A1 PHE 140 HD2 -0.40 0.01 -0.17 -0.04 7.28 6.68 1re9A1 PHE 140 HE2 -0.64 0.03 -0.27 -0.04 7.38 6.47 1re9A1 PHE 140 HZ -0.22 0.04 -0.13 -0.04 7.32 6.97 1re9A1 THR 141 H 0.10 0.04 -0.17 -0.55 8.28 7.70 1re9A1 THR 141 HA -0.09 0.11 0.39 -0.75 4.39 4.04 1re9A1 THR 141 HB 0.01 -0.07 0.02 -0.04 4.32 4.24 1re9A1 THR 141 HG23 -0.03 0.08 -0.14 -0.04 1.22 1.08 1re9A1 GLU 142 H -0.00 0.05 -0.30 -0.55 8.60 7.81 1re9A1 GLU 142 HA -0.02 0.11 0.44 -0.75 4.29 4.06 1re9A1 GLU 142 HB2 0.01 -0.02 0.06 -0.04 2.09 2.09 1re9A1 GLU 142 HB3 0.02 0.02 0.11 -0.04 1.99 2.10 1re9A1 GLU 142 HG2 0.02 -0.01 -0.01 -0.04 2.34 2.29 1re9A1 GLU 142 HG3 0.01 0.04 -0.10 -0.04 2.34 2.25 1re9A1 ASP 143 H -0.01 0.44 -0.03 -0.55 8.40 8.25 1re9A1 ASP 143 HA 0.02 0.15 0.51 -0.75 4.63 4.55 1re9A1 ASP 143 HB2 0.12 -0.01 -0.04 -0.04 2.71 2.74 1re9A1 ASP 143 HB3 0.12 0.07 0.03 -0.04 2.70 2.87 1re9A1 TYR 144 H -0.17 0.26 -0.04 -0.55 8.29 7.78 1re9A1 TYR 144 HA -0.08 0.20 0.81 -0.75 4.56 4.74 1re9A1 TYR 144 HB2 0.02 0.05 -0.12 -0.04 3.06 2.96 1re9A1 TYR 144 HB3 -0.92 -0.00 0.05 -0.04 2.98 2.07 1re9A1 TYR 144 HD2 -0.14 0.01 -0.21 -0.04 7.15 6.77 1re9A1 TYR 144 HE2 -0.13 0.05 -0.01 -0.04 6.85 6.72 1re9A1 ALA 145 H -0.55 0.47 0.19 -0.55 8.40 7.97 1re9A1 ALA 145 HA -0.03 0.04 0.35 -0.75 4.34 3.95 1re9A1 ALA 145 HB3 -0.14 0.00 0.13 -0.04 1.41 1.36 1re9A1 GLU 146 H -0.10 0.34 -0.16 -0.55 8.60 8.14 1re9A1 GLU 146 HA -0.03 0.05 0.66 -0.75 4.29 4.21 1re9A1 GLU 146 HB2 -0.04 0.15 0.12 -0.04 2.09 2.28 1re9A1 GLU 146 HB3 -0.03 -0.07 -0.04 -0.04 1.99 1.81 1re9A1 GLU 146 HG2 -0.03 -0.07 -0.03 -0.04 2.34 2.17 1re9A1 GLU 146 HG3 -0.04 0.11 -0.03 -0.04 2.34 2.33 1re9A1 PRO 147 HA -0.02 -0.01 0.31 -0.51 4.44 4.22 1re9A1 PRO 147 HB2 -0.04 0.08 -0.07 -0.04 2.28 2.20 1re9A1 PRO 147 HB3 -0.01 -0.03 0.04 -0.04 2.02 1.98 1re9A1 PRO 147 HG2 -0.03 0.20 -0.15 -0.04 2.03 2.01 1re9A1 PRO 147 HG3 -0.02 0.02 0.00 -0.04 2.03 2.00 1re9A1 PRO 147 HD2 -0.10 0.00 -0.54 -0.04 3.68 3.00 1re9A1 PRO 147 HD3 -0.05 0.20 -0.09 -0.04 3.65 3.67 1re9A1 PHE 148 H -0.06 0.49 -0.42 -0.55 8.34 7.80 1re9A1 PHE 148 HA -0.17 -0.01 0.30 -0.75 4.62 3.98 1re9A1 PHE 148 HB2 -0.79 0.07 0.05 -0.04 3.15 2.44 1re9A1 PHE 148 HB3 -0.33 0.12 0.08 -0.04 3.06 2.89 1re9A1 PHE 148 HD2 -0.06 0.00 -0.08 -0.04 7.28 7.11 1re9A1 PHE 148 HE2 0.09 0.08 0.02 -0.04 7.38 7.53 1re9A1 PHE 148 HZ 0.10 -0.02 -0.02 -0.04 7.32 7.34 1re9A1 PRO 149 HA -0.28 0.00 0.44 -0.51 4.44 4.09 1re9A1 PRO 149 HB2 -0.04 0.08 0.06 -0.04 2.28 2.33 1re9A1 PRO 149 HB3 -0.07 -0.01 0.16 -0.04 2.02 2.06 1re9A1 PRO 149 HG2 -0.02 0.01 0.14 -0.04 2.03 2.12 1re9A1 PRO 149 HG3 0.01 0.00 0.13 -0.04 2.03 2.14 1re9A1 PRO 149 HD2 0.00 0.17 -0.14 -0.04 3.68 3.68 1re9A1 PRO 149 HD3 0.08 0.06 0.10 -0.04 3.65 3.84 1re9A1 ILE 150 H -0.03 0.41 -0.27 -0.55 8.25 7.81 1re9A1 ILE 150 HA 0.05 0.06 0.47 -0.75 4.18 4.01 1re9A1 ILE 150 HB -0.01 0.01 0.05 -0.04 1.89 1.90 1re9A1 ILE 150 HG12 0.01 -0.00 -0.05 -0.04 1.49 1.41 1re9A1 ILE 150 HG13 0.07 -0.04 -0.13 -0.04 1.21 1.07 1re9A1 ILE 150 HG23 0.00 0.06 -0.05 -0.04 0.93 0.90 1re9A1 ILE 150 HD13 0.06 -0.01 -0.01 -0.04 0.88 0.87 1re9A1 ARG 151 H -0.01 0.62 -0.11 -0.55 8.46 8.40 1re9A1 ARG 151 HA 0.02 -0.02 0.53 -0.75 4.34 4.12 1re9A1 ARG 151 HB2 0.01 0.19 0.16 -0.04 1.90 2.23 1re9A1 ARG 151 HB3 0.02 -0.08 0.03 -0.04 1.80 1.72 1re9A1 ARG 151 HG2 0.02 -0.11 0.05 -0.04 1.67 1.59 1re9A1 ARG 151 HG3 0.01 0.16 0.13 -0.04 1.67 1.93 1re9A1 ARG 151 HD2 0.03 0.04 -0.02 -0.04 3.22 3.23 1re9A1 ARG 151 HD3 0.02 -0.07 0.01 -0.04 3.22 3.14 1re9A1 ILE 152 H -0.09 0.49 -0.16 -0.55 8.25 7.94 1re9A1 ILE 152 HA -0.05 -0.00 0.53 -0.75 4.18 3.91 1re9A1 ILE 152 HB -0.16 0.14 0.17 -0.04 1.89 2.00 1re9A1 ILE 152 HG12 -0.13 -0.07 -0.02 -0.04 1.49 1.23 1re9A1 ILE 152 HG13 -0.27 0.14 0.05 -0.04 1.21 1.09 1re9A1 ILE 152 HG23 -0.07 -0.02 -0.08 -0.04 0.93 0.71 1re9A1 ILE 152 HD13 -0.66 -0.02 -0.05 -0.04 0.88 0.11 1re9A1 PHE 153 H 0.12 0.56 -0.18 -0.55 8.34 8.28 1re9A1 PHE 153 HA -0.03 0.00 0.41 -0.75 4.62 4.24 1re9A1 PHE 153 HB2 -0.03 0.04 0.11 -0.04 3.15 3.23 1re9A1 PHE 153 HB3 -0.03 0.11 0.17 -0.04 3.06 3.28 1re9A1 PHE 153 HD2 -0.00 0.03 -0.08 -0.04 7.28 7.18 1re9A1 PHE 153 HE2 0.03 -0.03 -0.21 -0.04 7.38 7.12 1re9A1 PHE 153 HZ 0.03 -0.01 -0.11 -0.04 7.32 7.18 1re9A1 MET 154 H 0.08 0.60 -0.15 -0.55 8.47 8.46 1re9A1 MET 154 HA -0.18 -0.03 0.38 -0.75 4.52 3.94 1re9A1 MET 154 HB2 0.01 0.08 0.05 -0.04 2.15 2.25 1re9A1 MET 154 HB3 0.01 0.06 -0.10 -0.04 2.03 1.97 1re9A1 MET 154 HG2 0.11 0.42 0.04 -0.04 2.63 3.16 1re9A1 MET 154 HG3 0.06 -0.08 -0.11 -0.04 2.56 2.39 1re9A1 MET 154 HE3 0.11 -0.03 -0.26 -0.04 2.10 1.88 1re9A1 LEU 155 H -0.06 0.48 -0.29 -0.55 8.37 7.96 1re9A1 LEU 155 HA -0.06 0.03 0.60 -0.75 4.35 4.16 1re9A1 LEU 155 HB2 -0.05 0.16 0.19 -0.04 1.64 1.90 1re9A1 LEU 155 HB3 -0.04 -0.06 0.01 -0.04 1.64 1.51 1re9A1 LEU 155 HG -0.02 0.21 0.08 -0.04 1.64 1.87 1re9A1 LEU 155 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.85 1re9A1 LEU 155 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.82 1re9A1 LEU 156 H -0.14 0.57 -0.01 -0.55 8.37 8.24 1re9A1 LEU 156 HA -0.09 0.07 0.53 -0.75 4.35 4.12 1re9A1 LEU 156 HB2 -0.07 0.02 0.17 -0.04 1.64 1.72 1re9A1 LEU 156 HB3 -0.06 -0.00 0.14 -0.04 1.64 1.68 1re9A1 LEU 156 HG -0.16 0.11 0.21 -0.04 1.64 1.76 1re9A1 LEU 156 HD13 -0.09 -0.00 -0.14 -0.04 0.93 0.66 1re9A1 LEU 156 HD23 0.04 0.01 0.01 -0.04 0.89 0.91 1re9A1 ALA 157 H -0.43 0.62 -0.24 -0.55 8.40 7.80 1re9A1 ALA 157 HA -0.21 -0.17 0.71 -0.75 4.34 3.91 1re9A1 ALA 157 HB3 -0.70 0.01 0.04 -0.04 1.41 0.71 1re9A1 GLY 158 H -0.14 0.36 -0.43 -0.55 8.43 7.68 1re9A1 GLY 158 HA2 -0.06 0.06 0.34 -0.51 4.01 3.84 1re9A1 GLY 158 HA3 -0.06 -0.10 0.40 -0.51 4.01 3.74 1re9A1 LEU 159 H -0.08 0.56 0.06 -0.55 8.37 8.36 1re9A1 LEU 159 HA 0.02 0.17 0.77 -0.75 4.35 4.55 1re9A1 LEU 159 HB2 0.01 -0.05 0.01 -0.04 1.64 1.57 1re9A1 LEU 159 HB3 0.12 0.00 0.00 -0.04 1.64 1.73 1re9A1 LEU 159 HG -0.05 0.10 -0.36 -0.04 1.64 1.28 1re9A1 LEU 159 HD13 0.22 -0.02 -0.09 -0.04 0.93 1.00 1re9A1 LEU 159 HD23 0.07 0.01 -0.04 -0.04 0.89 0.89 1re9A1 PRO 160 HA 0.02 0.13 0.54 -0.51 4.44 4.62 1re9A1 PRO 160 HB2 0.03 -0.14 0.02 -0.04 2.28 2.15 1re9A1 PRO 160 HB3 0.02 0.11 0.09 -0.04 2.02 2.20 1re9A1 PRO 160 HG2 0.07 -0.06 0.08 -0.04 2.03 2.08 1re9A1 PRO 160 HG3 0.04 0.10 0.08 -0.04 2.03 2.21 1re9A1 PRO 160 HD2 0.10 0.09 0.20 -0.04 3.68 4.03 1re9A1 PRO 160 HD3 0.04 0.24 0.21 -0.04 3.65 4.10 1re9A1 GLU 161 H 0.02 0.20 0.18 -0.55 8.60 8.45 1re9A1 GLU 161 HA 0.03 0.12 0.37 -0.75 4.29 4.06 1re9A1 GLU 161 HB2 0.02 -0.04 0.12 -0.04 2.09 2.14 1re9A1 GLU 161 HB3 0.02 0.03 -0.00 -0.04 1.99 2.00 1re9A1 GLU 161 HG2 0.02 0.04 0.07 -0.04 2.34 2.43 1re9A1 GLU 161 HG3 0.01 0.02 0.10 -0.04 2.34 2.42 1re9A1 GLU 162 H 0.03 0.08 -0.27 -0.55 8.60 7.90 1re9A1 GLU 162 HA 0.03 0.11 0.34 -0.75 4.29 4.02 1re9A1 GLU 162 HB2 0.02 0.03 0.01 -0.04 2.09 2.12 1re9A1 GLU 162 HB3 0.02 0.03 0.09 -0.04 1.99 2.08 1re9A1 GLU 162 HG2 0.03 0.02 -0.04 -0.04 2.34 2.31 1re9A1 GLU 162 HG3 0.02 0.04 -0.00 -0.04 2.34 2.35 1re9A1 ASP 163 H 0.06 0.50 -0.50 -0.55 8.40 7.92 1re9A1 ASP 163 HA 0.10 0.06 0.52 -0.75 4.63 4.54 1re9A1 ASP 163 HB2 0.13 0.29 0.07 -0.04 2.71 3.16 1re9A1 ASP 163 HB3 0.16 -0.06 0.03 -0.04 2.70 2.79 1re9A1 ILE 164 H 0.05 0.57 -0.35 -0.55 8.25 7.97 1re9A1 ILE 164 HA 0.03 0.00 0.26 -0.75 4.18 3.72 1re9A1 ILE 164 HB 0.03 0.15 0.14 -0.04 1.89 2.18 1re9A1 ILE 164 HG12 0.05 -0.03 -0.08 -0.04 1.49 1.39 1re9A1 ILE 164 HG13 0.05 -0.01 0.02 -0.04 1.21 1.23 1re9A1 ILE 164 HG23 0.02 -0.01 -0.17 -0.04 0.93 0.72 1re9A1 ILE 164 HD13 0.03 0.01 0.03 -0.04 0.88 0.90 1re9A1 PRO 165 HA 0.03 0.06 0.40 -0.51 4.44 4.42 1re9A1 PRO 165 HB2 0.03 0.03 -0.03 -0.04 2.28 2.27 1re9A1 PRO 165 HB3 0.02 0.04 0.08 -0.04 2.02 2.12 1re9A1 PRO 165 HG2 0.03 0.07 0.05 -0.04 2.03 2.14 1re9A1 PRO 165 HG3 0.02 0.04 0.05 -0.04 2.03 2.10 1re9A1 PRO 165 HD2 0.04 0.35 -0.17 -0.04 3.68 3.86 1re9A1 PRO 165 HD3 0.03 0.13 0.08 -0.04 3.65 3.85 1re9A1 HIS 166 H 0.12 0.25 -0.31 -0.55 8.41 7.93 1re9A1 HIS 166 HA 0.03 0.05 0.53 -0.75 4.63 4.49 1re9A1 HIS 166 HB2 -0.01 -0.01 0.08 -0.04 3.26 3.29 1re9A1 HIS 166 HB3 -0.03 0.12 0.12 -0.04 3.20 3.37 1re9A1 HIS 166 HD2 -0.05 0.02 -0.08 -0.04 6.97 6.83 1re9A1 HIS 166 HE1 0.11 -0.00 -0.02 -0.04 7.75 7.79 1re9A1 LEU 167 H -0.05 0.59 -0.08 -0.55 8.37 8.30 1re9A1 LEU 167 HA -0.39 0.02 0.36 -0.75 4.35 3.59 1re9A1 LEU 167 HB2 -0.16 0.15 0.08 -0.04 1.64 1.67 1re9A1 LEU 167 HB3 -0.09 0.04 -0.00 -0.04 1.64 1.55 1re9A1 LEU 167 HG -0.13 -0.02 -0.06 -0.04 1.64 1.38 1re9A1 LEU 167 HD13 -0.63 -0.01 0.00 -0.04 0.93 0.25 1re9A1 LEU 167 HD23 0.09 0.00 -0.08 -0.04 0.89 0.86 1re9A1 LYS 168 H -0.04 0.57 -0.19 -0.55 8.42 8.20 1re9A1 LYS 168 HA -0.05 -0.01 0.42 -0.75 4.32 3.92 1re9A1 LYS 168 HB2 -0.01 0.09 0.07 -0.04 1.87 1.98 1re9A1 LYS 168 HB3 0.02 0.09 0.12 -0.04 1.79 1.97 1re9A1 LYS 168 HG2 -0.02 -0.08 -0.02 -0.04 1.46 1.30 1re9A1 LYS 168 HG3 -0.01 0.01 -0.04 -0.04 1.46 1.38 1re9A1 LYS 168 HD2 0.02 0.03 -0.05 -0.04 1.69 1.65 1re9A1 LYS 168 HD3 0.01 -0.03 -0.11 -0.04 1.68 1.52 1re9A1 LYS 168 HE2 -0.00 -0.00 -0.06 -0.04 2.99 2.88 1re9A1 LYS 168 HE3 0.01 0.00 -0.05 -0.04 2.99 2.91 1re9A1 TYR 169 H 0.08 0.57 -0.15 -0.55 8.29 8.24 1re9A1 TYR 169 HA -0.06 -0.01 0.43 -0.75 4.56 4.17 1re9A1 TYR 169 HB2 -0.03 0.02 0.14 -0.04 3.06 3.16 1re9A1 TYR 169 HB3 -0.12 0.12 0.22 -0.04 2.98 3.16 1re9A1 TYR 169 HD2 -0.09 0.03 -0.02 -0.04 7.15 7.04 1re9A1 TYR 169 HE2 0.01 -0.01 -0.04 -0.04 6.85 6.76 1re9A1 LEU 170 H -0.17 0.56 -0.29 -0.55 8.37 7.93 1re9A1 LEU 170 HA -0.35 -0.01 0.32 -0.75 4.35 3.55 1re9A1 LEU 170 HB2 -0.25 0.14 0.14 -0.04 1.64 1.63 1re9A1 LEU 170 HB3 -0.17 -0.08 -0.05 -0.04 1.64 1.29 1re9A1 LEU 170 HG -0.53 0.17 0.04 -0.04 1.64 1.27 1re9A1 LEU 170 HD13 -0.25 -0.02 -0.04 -0.04 0.93 0.58 1re9A1 LEU 170 HD23 -0.09 -0.03 -0.12 -0.04 0.89 0.61 1re9A1 THR 171 H -0.14 0.67 -0.00 -0.55 8.28 8.26 1re9A1 THR 171 HA -0.08 0.05 0.60 -0.75 4.39 4.20 1re9A1 THR 171 HB -0.06 -0.08 0.04 -0.04 4.32 4.18 1re9A1 THR 171 HG23 -0.10 0.04 -0.01 -0.04 1.22 1.11 1re9A1 ASP 172 H -0.11 0.79 -0.13 -0.55 8.40 8.41 1re9A1 ASP 172 HA -0.05 -0.03 0.32 -0.75 4.63 4.11 1re9A1 ASP 172 HB2 -0.09 0.14 0.14 -0.04 2.71 2.86 1re9A1 ASP 172 HB3 -0.06 -0.01 -0.05 -0.04 2.70 2.54 1re9A1 GLN 173 H -0.23 0.51 -0.29 -0.55 8.47 7.91 1re9A1 GLN 173 HA -0.15 -0.01 0.21 -0.75 4.36 3.66 1re9A1 GLN 173 HB2 -0.25 0.19 0.07 -0.04 2.15 2.12 1re9A1 GLN 173 HB3 -0.18 -0.13 -0.00 -0.04 2.02 1.67 1re9A1 GLN 173 HG2 -0.38 -0.08 0.01 -0.04 2.40 1.91 1re9A1 GLN 173 HG3 -0.75 0.29 0.03 -0.04 2.39 1.92 1re9A1 GLN 173 HE21 -0.13 -0.06 -0.03 -0.04 6.97 6.71 1re9A1 GLN 173 HE22 -0.26 0.12 0.01 -0.04 7.69 7.52 1re9A1 MET 174 H -0.10 0.33 -0.57 -0.55 8.47 7.58 1re9A1 MET 174 HA -0.05 -0.01 0.58 -0.75 4.52 4.29 1re9A1 MET 174 HB2 -0.11 0.00 -0.00 -0.04 2.15 2.00 1re9A1 MET 174 HB3 -0.03 0.18 0.17 -0.04 2.03 2.32 1re9A1 MET 174 HG2 0.14 0.01 -0.21 -0.04 2.63 2.53 1re9A1 MET 174 HG3 0.04 -0.07 -0.02 -0.04 2.56 2.47 1re9A1 MET 174 HE3 -0.09 0.02 -0.11 -0.04 2.10 1.87 1re9A1 THR 175 H -0.03 0.44 0.06 -0.55 8.28 8.20 1re9A1 THR 175 HA 0.03 0.12 0.56 -0.75 4.39 4.34 1re9A1 THR 175 HB 0.01 -0.05 0.10 -0.04 4.32 4.34 1re9A1 THR 175 HG23 0.04 0.01 -0.02 -0.04 1.22 1.21 1re9A1 ARG 176 H -0.03 0.58 -0.06 -0.55 8.46 8.40 1re9A1 ARG 176 HA -0.01 0.12 0.65 -0.75 4.34 4.35 1re9A1 ARG 176 HB2 -0.01 0.01 0.03 -0.04 1.90 1.88 1re9A1 ARG 176 HB3 -0.03 -0.09 0.10 -0.04 1.80 1.74 1re9A1 ARG 176 HG2 -0.03 -0.06 0.04 -0.04 1.67 1.59 1re9A1 ARG 176 HG3 -0.01 0.02 0.10 -0.04 1.67 1.74 1re9A1 ARG 176 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 1re9A1 ARG 176 HD3 -0.01 -0.05 -0.01 -0.04 3.22 3.11 1re9A1 PRO 177 HA -0.03 0.08 0.15 -0.51 4.44 4.13 1re9A1 PRO 177 HB2 -0.04 -0.12 -0.06 -0.04 2.28 2.02 1re9A1 PRO 177 HB3 -0.02 0.10 0.06 -0.04 2.02 2.12 1re9A1 PRO 177 HG2 -0.04 -0.04 -0.00 -0.04 2.03 1.91 1re9A1 PRO 177 HG3 0.01 0.32 -0.11 -0.04 2.03 2.20 1re9A1 PRO 177 HD2 -0.01 0.07 0.01 -0.04 3.68 3.70 1re9A1 PRO 177 HD3 -0.00 0.20 -0.73 -0.04 3.65 3.08 1re9A1 ASP 178 H -0.03 0.01 0.22 -0.55 8.40 8.06 1re9A1 ASP 178 HA -0.02 0.27 0.83 -0.75 4.63 4.95 1re9A1 ASP 178 HB2 -0.01 0.01 0.18 -0.04 2.71 2.84 1re9A1 ASP 178 HB3 -0.01 0.13 -0.01 -0.04 2.70 2.76 1re9A1 GLY 179 H -0.03 0.12 0.08 -0.55 8.43 8.05 1re9A1 GLY 179 HA2 -0.03 0.05 0.28 -0.51 4.01 3.80 1re9A1 GLY 179 HA3 -0.03 0.15 0.44 -0.51 4.01 4.06 1re9A1 SER 180 H -0.02 -0.04 -0.27 -0.55 8.46 7.59 1re9A1 SER 180 HA -0.01 0.15 0.62 -0.75 4.49 4.50 1re9A1 SER 180 HB2 -0.00 0.01 0.05 -0.04 3.95 3.96 1re9A1 SER 180 HB3 -0.01 0.04 0.02 -0.04 3.93 3.94 1re9A1 MET 181 H -0.02 0.07 0.03 -0.55 8.47 8.00 1re9A1 MET 181 HA -0.01 0.24 0.90 -0.75 4.52 4.89 1re9A1 MET 181 HB2 -0.04 -0.05 0.04 -0.04 2.15 2.06 1re9A1 MET 181 HB3 -0.02 0.06 -0.03 -0.04 2.03 2.00 1re9A1 MET 181 HG2 -0.04 -0.14 0.00 -0.04 2.63 2.40 1re9A1 MET 181 HG3 -0.06 0.11 -0.09 -0.04 2.56 2.48 1re9A1 MET 181 HE3 -0.05 -0.02 -0.21 -0.04 2.10 1.78 1re9A1 THR 182 H -0.01 0.08 0.12 -0.55 8.28 7.93 1re9A1 THR 182 HA 0.02 0.26 0.67 -0.75 4.39 4.59 1re9A1 THR 182 HB 0.04 -0.01 0.16 -0.04 4.32 4.47 1re9A1 THR 182 HG23 0.01 0.05 -0.00 -0.04 1.22 1.24 1re9A1 PHE 183 H 0.16 0.19 0.16 -0.55 8.34 8.29 1re9A1 PHE 183 HA -0.04 0.21 0.40 -0.75 4.62 4.44 1re9A1 PHE 183 HB2 -0.02 0.08 0.14 -0.04 3.15 3.31 1re9A1 PHE 183 HB3 0.00 -0.05 0.13 -0.04 3.06 3.10 1re9A1 PHE 183 HD2 0.00 0.05 -0.06 -0.04 7.28 7.23 1re9A1 PHE 183 HE2 0.02 0.04 -0.15 -0.04 7.38 7.25 1re9A1 PHE 183 HZ -0.00 -0.02 -0.06 -0.04 7.32 7.19 1re9A1 ALA 184 H 0.12 0.09 -0.08 -0.55 8.40 7.97 1re9A1 ALA 184 HA -0.12 0.15 0.44 -0.75 4.34 4.05 1re9A1 ALA 184 HB3 0.04 0.02 0.05 -0.04 1.41 1.49 1re9A1 GLU 185 H -0.05 0.09 -0.37 -0.55 8.60 7.72 1re9A1 GLU 185 HA -0.05 0.09 0.48 -0.75 4.29 4.05 1re9A1 GLU 185 HB2 -0.05 0.06 0.06 -0.04 2.09 2.12 1re9A1 GLU 185 HB3 -0.03 0.05 0.04 -0.04 1.99 2.01 1re9A1 GLU 185 HG2 -0.01 0.07 0.00 -0.04 2.34 2.36 1re9A1 GLU 185 HG3 -0.01 -0.12 0.04 -0.04 2.34 2.20 1re9A1 ALA 186 H -0.16 0.47 -0.14 -0.55 8.40 8.02 1re9A1 ALA 186 HA -0.14 0.03 0.35 -0.75 4.34 3.83 1re9A1 ALA 186 HB3 -0.17 0.03 -0.09 -0.04 1.41 1.14 1re9A1 LYS 187 H -0.43 0.56 -0.25 -0.55 8.42 7.74 1re9A1 LYS 187 HA -0.40 0.04 0.39 -0.75 4.32 3.59 1re9A1 LYS 187 HB2 -1.07 0.05 0.05 -0.04 1.87 0.86 1re9A1 LYS 187 HB3 -0.45 0.05 0.13 -0.04 1.79 1.48 1re9A1 LYS 187 HG2 -0.78 -0.04 -0.15 -0.04 1.46 0.46 1re9A1 LYS 187 HG3 -0.48 -0.04 0.01 -0.04 1.46 0.91 1re9A1 LYS 187 HD2 -0.14 -0.12 0.01 -0.04 1.69 1.40 1re9A1 LYS 187 HD3 -0.20 -0.00 -0.08 -0.04 1.68 1.36 1re9A1 LYS 187 HE2 -0.04 -0.05 0.01 -0.04 2.99 2.86 1re9A1 LYS 187 HE3 -0.08 -0.04 -0.04 -0.04 2.99 2.80 1re9A1 GLU 188 H -0.16 0.48 -0.21 -0.55 8.60 8.15 1re9A1 GLU 188 HA 0.05 -0.00 0.38 -0.75 4.29 3.96 1re9A1 GLU 188 HB2 -0.02 0.11 0.19 -0.04 2.09 2.32 1re9A1 GLU 188 HB3 0.04 -0.04 -0.01 -0.04 1.99 1.93 1re9A1 GLU 188 HG2 0.01 0.13 0.08 -0.04 2.34 2.52 1re9A1 GLU 188 HG3 0.04 -0.04 0.02 -0.04 2.34 2.31 1re9A1 ALA 189 H -0.08 0.50 -0.27 -0.55 8.40 8.01 1re9A1 ALA 189 HA 0.04 0.01 0.46 -0.75 4.34 4.09 1re9A1 ALA 189 HB3 -0.03 0.04 0.09 -0.04 1.41 1.47 1re9A1 LEU 190 H -0.10 0.47 -0.24 -0.55 8.37 7.96 1re9A1 LEU 190 HA 0.02 0.01 0.49 -0.75 4.35 4.12 1re9A1 LEU 190 HB2 -0.09 0.07 0.08 -0.04 1.64 1.66 1re9A1 LEU 190 HB3 -0.15 0.14 0.15 -0.04 1.64 1.74 1re9A1 LEU 190 HG 0.06 -0.06 -0.16 -0.04 1.64 1.44 1re9A1 LEU 190 HD13 -0.03 -0.01 0.00 -0.04 0.93 0.85 1re9A1 LEU 190 HD23 0.02 -0.00 -0.00 -0.04 0.89 0.86 1re9A1 TYR 191 H 0.00 0.53 -0.11 -0.55 8.29 8.16 1re9A1 TYR 191 HA 0.05 -0.02 0.49 -0.75 4.56 4.33 1re9A1 TYR 191 HB2 0.03 0.10 0.18 -0.04 3.06 3.33 1re9A1 TYR 191 HB3 0.03 -0.06 0.01 -0.04 2.98 2.93 1re9A1 TYR 191 HD2 0.03 -0.03 -0.07 -0.04 7.15 7.05 1re9A1 TYR 191 HE2 0.04 0.01 -0.07 -0.04 6.85 6.79 1re9A1 ASP 192 H 0.15 0.60 -0.21 -0.55 8.40 8.39 1re9A1 ASP 192 HA 0.10 -0.03 0.45 -0.75 4.63 4.39 1re9A1 ASP 192 HB2 0.12 0.25 0.18 -0.04 2.71 3.22 1re9A1 ASP 192 HB3 0.11 -0.06 0.01 -0.04 2.70 2.72 1re9A1 TYR 193 H 0.25 0.36 -0.34 -0.55 8.29 8.00 1re9A1 TYR 193 HA 0.11 0.05 0.58 -0.75 4.56 4.54 1re9A1 TYR 193 HB2 0.14 -0.02 0.08 -0.04 3.06 3.22 1re9A1 TYR 193 HB3 0.08 0.20 0.17 -0.04 2.98 3.38 1re9A1 TYR 193 HD2 0.16 0.02 -0.07 -0.04 7.15 7.22 1re9A1 TYR 193 HE2 0.13 -0.02 -0.05 -0.04 6.85 6.88 1re9A1 LEU 194 H 0.20 0.36 -0.04 -0.55 8.37 8.34 1re9A1 LEU 194 HA -0.11 0.04 0.45 -0.75 4.35 3.98 1re9A1 LEU 194 HB2 0.14 0.06 0.13 -0.04 1.64 1.93 1re9A1 LEU 194 HB3 0.05 -0.09 0.00 -0.04 1.64 1.57 1re9A1 LEU 194 HG 0.30 0.08 0.01 -0.04 1.64 1.99 1re9A1 LEU 194 HD13 0.16 -0.01 -0.14 -0.04 0.93 0.90 1re9A1 LEU 194 HD23 0.17 -0.01 -0.06 -0.04 0.89 0.95 1re9A1 ILE 195 H 0.04 0.64 -0.11 -0.55 8.25 8.27 1re9A1 ILE 195 HA -0.03 -0.04 0.28 -0.75 4.18 3.64 1re9A1 ILE 195 HB 0.02 0.15 0.12 -0.04 1.89 2.13 1re9A1 ILE 195 HG12 -0.05 -0.09 0.00 -0.04 1.49 1.31 1re9A1 ILE 195 HG13 -0.00 0.11 0.07 -0.04 1.21 1.35 1re9A1 ILE 195 HG23 -0.01 -0.03 -0.14 -0.04 0.93 0.71 1re9A1 ILE 195 HD13 0.02 -0.02 -0.12 -0.04 0.88 0.72 1re9A1 PRO 196 HA -0.03 0.03 0.52 -0.51 4.44 4.45 1re9A1 PRO 196 HB2 -0.07 0.05 -0.03 -0.04 2.28 2.19 1re9A1 PRO 196 HB3 -0.03 -0.02 0.08 -0.04 2.02 2.01 1re9A1 PRO 196 HG2 -0.03 0.08 0.08 -0.04 2.03 2.12 1re9A1 PRO 196 HG3 -0.01 -0.03 0.05 -0.04 2.03 2.00 1re9A1 PRO 196 HD2 -0.08 0.37 -0.26 -0.04 3.68 3.67 1re9A1 PRO 196 HD3 -0.01 0.15 0.03 -0.04 3.65 3.78 1re9A1 ILE 197 H -0.12 0.34 -0.31 -0.55 8.25 7.62 1re9A1 ILE 197 HA -0.07 0.04 0.43 -0.75 4.18 3.81 1re9A1 ILE 197 HB -0.11 0.09 0.14 -0.04 1.89 1.97 1re9A1 ILE 197 HG12 -0.17 -0.04 0.03 -0.04 1.49 1.27 1re9A1 ILE 197 HG13 -0.27 0.05 0.08 -0.04 1.21 1.03 1re9A1 ILE 197 HG23 -0.05 -0.01 -0.10 -0.04 0.93 0.73 1re9A1 ILE 197 HD13 -0.54 -0.01 -0.01 -0.04 0.88 0.27 1re9A1 ILE 198 H -0.05 0.63 -0.01 -0.55 8.25 8.28 1re9A1 ILE 198 HA -0.02 0.02 0.45 -0.75 4.18 3.88 1re9A1 ILE 198 HB -0.03 0.10 0.10 -0.04 1.89 2.02 1re9A1 ILE 198 HG12 -0.01 -0.01 -0.06 -0.04 1.49 1.37 1re9A1 ILE 198 HG13 -0.02 0.01 0.00 -0.04 1.21 1.17 1re9A1 ILE 198 HG23 -0.02 0.00 -0.12 -0.04 0.93 0.75 1re9A1 ILE 198 HD13 -0.02 -0.02 -0.19 -0.04 0.88 0.61 1re9A1 GLU 199 H -0.03 0.52 -0.22 -0.55 8.60 8.32 1re9A1 GLU 199 HA -0.02 0.00 0.41 -0.75 4.29 3.93 1re9A1 GLU 199 HB2 -0.02 -0.01 0.11 -0.04 2.09 2.13 1re9A1 GLU 199 HB3 -0.02 0.16 0.19 -0.04 1.99 2.27 1re9A1 GLU 199 HG2 -0.02 0.01 -0.19 -0.04 2.34 2.10 1re9A1 GLU 199 HG3 -0.01 -0.05 0.03 -0.04 2.34 2.26 1re9A1 GLN 200 H -0.03 0.50 -0.18 -0.55 8.47 8.21 1re9A1 GLN 200 HA -0.02 -0.02 0.39 -0.75 4.36 3.96 1re9A1 GLN 200 HB2 -0.03 0.14 0.21 -0.04 2.15 2.42 1re9A1 GLN 200 HB3 -0.02 -0.03 0.00 -0.04 2.02 1.93 1re9A1 GLN 200 HG2 -0.02 -0.07 0.05 -0.04 2.40 2.32 1re9A1 GLN 200 HG3 -0.03 0.02 0.09 -0.04 2.39 2.43 1re9A1 GLN 200 HE21 -0.04 -0.05 -0.08 -0.04 6.97 6.76 1re9A1 GLN 200 HE22 -0.03 -0.03 -0.02 -0.04 7.69 7.57 1re9A1 ARG 201 H -0.03 0.54 -0.20 -0.55 8.46 8.22 1re9A1 ARG 201 HA -0.02 0.16 0.26 -0.75 4.34 3.99 1re9A1 ARG 201 HB2 -0.02 0.06 -0.06 -0.04 1.90 1.84 1re9A1 ARG 201 HB3 -0.02 -0.15 -0.00 -0.04 1.80 1.59 1re9A1 ARG 201 HG2 -0.02 0.08 -0.10 -0.04 1.67 1.59 1re9A1 ARG 201 HG3 -0.03 0.14 -0.00 -0.04 1.67 1.73 1re9A1 ARG 201 HD2 -0.03 -0.05 -0.12 -0.04 3.22 2.98 1re9A1 ARG 201 HD3 -0.03 -0.16 -0.02 -0.04 3.22 2.97 1re9A1 ARG 202 H -0.02 0.36 -0.38 -0.55 8.46 7.86 1re9A1 ARG 202 HA -0.01 0.13 0.67 -0.75 4.34 4.38 1re9A1 ARG 202 HB2 -0.01 0.04 0.13 -0.04 1.90 2.02 1re9A1 ARG 202 HB3 -0.01 -0.07 0.02 -0.04 1.80 1.70 1re9A1 ARG 202 HG2 -0.01 0.16 -0.03 -0.04 1.67 1.75 1re9A1 ARG 202 HG3 -0.01 -0.01 -0.08 -0.04 1.67 1.53 1re9A1 ARG 202 HD2 -0.01 -0.05 -0.04 -0.04 3.22 3.07 1re9A1 ARG 202 HD3 -0.02 -0.06 -0.10 -0.04 3.22 3.00 1re9A1 GLN 203 H -0.01 0.31 -0.23 -0.55 8.47 7.99 1re9A1 GLN 203 HA -0.01 0.09 0.74 -0.75 4.36 4.43 1re9A1 GLN 203 HB2 -0.01 -0.06 0.10 -0.04 2.15 2.14 1re9A1 GLN 203 HB3 -0.01 0.08 0.19 -0.04 2.02 2.24 1re9A1 GLN 203 HG2 -0.01 0.03 -0.14 -0.04 2.40 2.24 1re9A1 GLN 203 HG3 -0.01 -0.06 0.05 -0.04 2.39 2.32 1re9A1 GLN 203 HE21 -0.01 -0.05 -0.01 -0.04 6.97 6.86 1re9A1 GLN 203 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 1re9A1 LYS 204 H -0.01 0.63 0.03 -0.55 8.42 8.51 1re9A1 LYS 204 HA -0.01 0.22 0.98 -0.75 4.32 4.76 1re9A1 LYS 204 HB2 -0.01 -0.01 0.17 -0.04 1.87 1.98 1re9A1 LYS 204 HB3 -0.01 -0.03 0.08 -0.04 1.79 1.79 1re9A1 LYS 204 HG2 -0.01 0.07 -0.15 -0.04 1.46 1.34 1re9A1 LYS 204 HG3 -0.01 -0.05 -0.16 -0.04 1.46 1.21 1re9A1 LYS 204 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.61 1re9A1 LYS 204 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.61 1re9A1 LYS 204 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 1re9A1 LYS 204 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.90 1re9A1 PRO 205 HA -0.02 -0.07 0.53 -0.51 4.44 4.37 1re9A1 PRO 205 HB2 -0.01 0.03 -0.03 -0.04 2.28 2.23 1re9A1 PRO 205 HB3 -0.01 0.10 0.12 -0.04 2.02 2.18 1re9A1 PRO 205 HG2 -0.01 -0.07 0.03 -0.04 2.03 1.94 1re9A1 PRO 205 HG3 -0.01 0.07 0.02 -0.04 2.03 2.07 1re9A1 PRO 205 HD2 -0.01 0.09 0.02 -0.04 3.68 3.73 1re9A1 PRO 205 HD3 -0.01 0.21 -0.67 -0.04 3.65 3.14 1re9A1 GLY 206 H -0.02 -0.01 0.15 -0.55 8.43 8.01 1re9A1 GLY 206 HA2 -0.02 0.22 0.73 -0.51 4.01 4.43 1re9A1 GLY 206 HA3 -0.02 -0.06 0.43 -0.51 4.01 3.85 1re9A1 THR 207 H -0.02 0.13 0.14 -0.55 8.28 7.97 1re9A1 THR 207 HA -0.02 0.31 0.99 -0.75 4.39 4.91 1re9A1 THR 207 HB -0.02 0.02 0.16 -0.04 4.32 4.45 1re9A1 THR 207 HG23 -0.01 0.00 -0.11 -0.04 1.22 1.06 1re9A1 ASP 208 H -0.03 -0.04 -0.05 -0.55 8.40 7.73 1re9A1 ASP 208 HA -0.05 0.29 0.66 -0.75 4.63 4.78 1re9A1 ASP 208 HB2 -0.08 -0.00 -0.24 -0.04 2.71 2.36 1re9A1 ASP 208 HB3 -0.05 0.03 -0.01 -0.04 2.70 2.63 1re9A1 ALA 209 H -0.08 0.67 0.38 -0.55 8.40 8.82 1re9A1 ALA 209 HA -0.02 0.10 0.28 -0.75 4.34 3.95 1re9A1 ALA 209 HB3 -0.05 0.02 0.01 -0.04 1.41 1.36 1re9A1 ILE 210 H -0.05 0.16 -0.18 -0.55 8.25 7.63 1re9A1 ILE 210 HA 0.01 0.08 0.43 -0.75 4.18 3.95 1re9A1 ILE 210 HB -0.03 0.06 0.04 -0.04 1.89 1.92 1re9A1 ILE 210 HG12 0.04 -0.02 -0.03 -0.04 1.49 1.44 1re9A1 ILE 210 HG13 -0.05 -0.03 0.06 -0.04 1.21 1.16 1re9A1 ILE 210 HG23 -0.01 0.00 -0.18 -0.04 0.93 0.71 1re9A1 ILE 210 HD13 0.04 0.02 -0.03 -0.04 0.88 0.87 1re9A1 SER 211 H -0.03 0.05 -0.31 -0.55 8.46 7.63 1re9A1 SER 211 HA -0.02 0.11 0.28 -0.75 4.49 4.12 1re9A1 SER 211 HB2 -0.02 0.09 -0.12 -0.04 3.95 3.86 1re9A1 SER 211 HB3 -0.02 0.17 0.03 -0.04 3.93 4.07 1re9A1 ILE 212 H -0.02 0.40 -0.36 -0.55 8.25 7.72 1re9A1 ILE 212 HA -0.01 0.07 0.30 -0.75 4.18 3.78 1re9A1 ILE 212 HB -0.01 0.02 0.04 -0.04 1.89 1.90 1re9A1 ILE 212 HG12 -0.01 -0.03 -0.06 -0.04 1.49 1.34 1re9A1 ILE 212 HG13 -0.02 0.09 -0.14 -0.04 1.21 1.10 1re9A1 ILE 212 HG23 -0.01 -0.01 -0.16 -0.04 0.93 0.70 1re9A1 ILE 212 HD13 -0.02 -0.01 -0.12 -0.04 0.88 0.70 1re9A1 VAL 213 H 0.00 0.55 -0.12 -0.55 8.24 8.12 1re9A1 VAL 213 HA 0.01 -0.01 0.43 -0.75 4.13 3.81 1re9A1 VAL 213 HB 0.02 0.10 0.16 -0.04 2.12 2.35 1re9A1 VAL 213 HG13 0.03 -0.03 -0.14 -0.04 0.97 0.79 1re9A1 VAL 213 HG23 0.03 -0.01 -0.04 -0.04 0.95 0.89 1re9A1 ALA 214 H -0.00 0.72 -0.15 -0.55 8.40 8.43 1re9A1 ALA 214 HA 0.00 -0.09 0.19 -0.75 4.34 3.69 1re9A1 ALA 214 HB3 -0.01 -0.02 -0.01 -0.04 1.41 1.34 1re9A1 ASN 215 H -0.01 0.34 -0.59 -0.55 8.53 7.73 1re9A1 ASN 215 HA -0.01 0.14 0.90 -0.75 4.76 5.03 1re9A1 ASN 215 HB2 -0.01 0.14 0.08 -0.04 2.88 3.05 1re9A1 ASN 215 HB3 -0.01 -0.11 0.17 -0.04 2.79 2.80 1re9A1 ASN 215 HD21 -0.01 0.38 0.02 -0.04 7.03 7.38 1re9A1 ASN 215 HD22 -0.01 0.42 0.10 -0.04 7.74 8.21 1re9A1 GLY 216 H -0.01 0.41 -0.18 -0.55 8.43 8.11 1re9A1 GLY 216 HA2 -0.03 0.03 0.41 -0.51 4.01 3.92 1re9A1 GLY 216 HA3 -0.03 0.01 0.35 -0.51 4.01 3.83 1re9A1 GLN 217 H -0.05 0.15 0.20 -0.55 8.47 8.22 1re9A1 GLN 217 HA -0.06 0.25 0.93 -0.75 4.36 4.72 1re9A1 GLN 217 HB2 -0.06 -0.06 0.06 -0.04 2.15 2.05 1re9A1 GLN 217 HB3 -0.06 -0.05 -0.14 -0.04 2.02 1.73 1re9A1 GLN 217 HG2 -0.03 0.09 -0.28 -0.04 2.40 2.14 1re9A1 GLN 217 HG3 -0.03 -0.02 -0.06 -0.04 2.39 2.23 1re9A1 GLN 217 HE21 -0.02 -0.03 -0.13 -0.04 6.97 6.75 1re9A1 GLN 217 HE22 -0.03 0.13 -0.16 -0.04 7.69 7.59 1re9A1 VAL 218 H -0.11 0.92 0.25 -0.55 8.24 8.74 1re9A1 VAL 218 HA -0.22 0.11 0.80 -0.75 4.13 4.06 1re9A1 VAL 218 HB -0.79 -0.05 -0.09 -0.04 2.12 1.15 1re9A1 VAL 218 HG13 -0.48 0.02 -0.30 -0.04 0.97 0.17 1re9A1 VAL 218 HG23 -0.26 0.01 -0.14 -0.04 0.95 0.51 1re9A1 ASN 219 H -0.18 0.15 0.12 -0.55 8.53 8.07 1re9A1 ASN 219 HA -0.08 0.03 0.29 -0.75 4.76 4.25 1re9A1 ASN 219 HB2 -0.05 0.09 0.15 -0.04 2.88 3.02 1re9A1 ASN 219 HB3 -0.04 0.02 0.17 -0.04 2.79 2.90 1re9A1 ASN 219 HD21 -0.06 0.08 0.04 -0.04 7.03 7.05 1re9A1 ASN 219 HD22 -0.06 0.06 -0.12 -0.04 7.74 7.59 1re9A1 GLY 220 H -0.07 0.04 -0.43 -0.55 8.43 7.42 1re9A1 GLY 220 HA2 -0.04 -0.02 0.21 -0.51 4.01 3.65 1re9A1 GLY 220 HA3 -0.03 0.13 0.48 -0.51 4.01 4.07 1re9A1 ARG 221 H -0.06 0.51 -0.20 -0.55 8.46 8.16 1re9A1 ARG 221 HA -0.03 0.17 0.79 -0.75 4.34 4.52 1re9A1 ARG 221 HB2 -0.01 0.07 0.10 -0.04 1.90 2.01 1re9A1 ARG 221 HB3 -0.02 0.01 -0.08 -0.04 1.80 1.66 1re9A1 ARG 221 HG2 -0.01 -0.06 -0.08 -0.04 1.67 1.48 1re9A1 ARG 221 HG3 -0.03 0.04 -0.16 -0.04 1.67 1.48 1re9A1 ARG 221 HD2 -0.03 -0.03 -0.32 -0.04 3.22 2.79 1re9A1 ARG 221 HD3 -0.00 0.06 -0.11 -0.04 3.22 3.13 1re9A1 PRO 222 HA -0.03 0.18 0.72 -0.51 4.44 4.80 1re9A1 PRO 222 HB2 -0.01 0.06 -0.00 -0.04 2.28 2.28 1re9A1 PRO 222 HB3 -0.02 0.12 0.10 -0.04 2.02 2.19 1re9A1 PRO 222 HG2 -0.01 0.01 0.09 -0.04 2.03 2.07 1re9A1 PRO 222 HG3 -0.02 0.04 0.07 -0.04 2.03 2.08 1re9A1 PRO 222 HD2 -0.01 0.06 0.20 -0.04 3.68 3.89 1re9A1 PRO 222 HD3 -0.02 0.10 0.24 -0.04 3.65 3.93 1re9A1 ILE 223 H -0.02 0.67 0.22 -0.55 8.25 8.56 1re9A1 ILE 223 HA 0.03 -0.05 0.41 -0.75 4.18 3.81 1re9A1 ILE 223 HB -0.01 -0.03 -0.07 -0.04 1.89 1.73 1re9A1 ILE 223 HG12 0.09 0.04 -0.10 -0.04 1.49 1.48 1re9A1 ILE 223 HG13 0.21 -0.12 -0.01 -0.04 1.21 1.25 1re9A1 ILE 223 HG23 0.01 0.11 -0.09 -0.04 0.93 0.92 1re9A1 ILE 223 HD13 0.13 0.03 -0.18 -0.04 0.88 0.82 1re9A1 THR 224 H 0.07 0.00 0.15 -0.55 8.28 7.95 1re9A1 THR 224 HA 0.01 0.33 0.81 -0.75 4.39 4.79 1re9A1 THR 224 HB 0.01 -0.04 0.20 -0.04 4.32 4.44 1re9A1 THR 224 HG23 0.03 0.05 0.03 -0.04 1.22 1.29 1re9A1 SER 225 H -0.01 0.20 0.17 -0.55 8.46 8.28 1re9A1 SER 225 HA -0.02 0.20 0.42 -0.75 4.49 4.34 1re9A1 SER 225 HB2 -0.02 -0.05 0.12 -0.04 3.95 3.95 1re9A1 SER 225 HB3 -0.03 0.02 -0.02 -0.04 3.93 3.86 1re9A1 ASP 226 H -0.02 0.09 -0.19 -0.55 8.40 7.73 1re9A1 ASP 226 HA -0.10 0.13 0.35 -0.75 4.63 4.26 1re9A1 ASP 226 HB2 -0.04 0.01 0.08 -0.04 2.71 2.71 1re9A1 ASP 226 HB3 -0.04 0.01 -0.00 -0.04 2.70 2.63 1re9A1 GLU 227 H -0.01 0.07 -0.23 -0.55 8.60 7.88 1re9A1 GLU 227 HA -0.06 0.08 0.38 -0.75 4.29 3.94 1re9A1 GLU 227 HB2 0.10 -0.00 0.12 -0.04 2.09 2.26 1re9A1 GLU 227 HB3 0.21 0.05 -0.05 -0.04 1.99 2.16 1re9A1 GLU 227 HG2 -0.06 0.05 0.00 -0.04 2.34 2.29 1re9A1 GLU 227 HG3 0.01 -0.05 0.00 -0.04 2.34 2.27 1re9A1 ALA 228 H 0.01 0.53 -0.26 -0.55 8.40 8.13 1re9A1 ALA 228 HA 0.03 0.05 0.34 -0.75 4.34 4.00 1re9A1 ALA 228 HB3 -0.00 0.07 -0.00 -0.04 1.41 1.43 1re9A1 LYS 229 H -0.07 0.50 -0.20 -0.55 8.42 8.10 1re9A1 LYS 229 HA -0.06 0.01 0.48 -0.75 4.32 4.00 1re9A1 LYS 229 HB2 -0.13 0.04 0.09 -0.04 1.87 1.83 1re9A1 LYS 229 HB3 -0.23 0.14 0.18 -0.04 1.79 1.84 1re9A1 LYS 229 HG2 -0.80 -0.02 -0.25 -0.04 1.46 0.35 1re9A1 LYS 229 HG3 -0.19 -0.03 0.00 -0.04 1.46 1.21 1re9A1 LYS 229 HD2 -0.41 -0.03 -0.02 -0.04 1.69 1.19 1re9A1 LYS 229 HD3 -0.25 -0.01 -0.01 -0.04 1.68 1.36 1re9A1 LYS 229 HE2 -0.48 0.14 0.03 -0.04 2.99 2.64 1re9A1 LYS 229 HE3 -1.81 -0.02 -0.08 -0.04 2.99 1.03 1re9A1 ARG 230 H -0.13 0.53 -0.18 -0.55 8.46 8.13 1re9A1 ARG 230 HA 0.08 -0.00 0.47 -0.75 4.34 4.13 1re9A1 ARG 230 HB2 -0.08 0.07 0.17 -0.04 1.90 2.02 1re9A1 ARG 230 HB3 -0.00 0.05 0.11 -0.04 1.80 1.91 1re9A1 ARG 230 HG2 0.06 -0.05 -0.03 -0.04 1.67 1.61 1re9A1 ARG 230 HG3 -0.22 -0.00 0.05 -0.04 1.67 1.46 1re9A1 ARG 230 HD2 -0.06 -0.07 -0.05 -0.04 3.22 3.00 1re9A1 ARG 230 HD3 -0.09 -0.07 -0.19 -0.04 3.22 2.82 1re9A1 MET 231 H -0.04 0.43 -0.29 -0.55 8.47 8.02 1re9A1 MET 231 HA -0.04 0.29 0.78 -0.75 4.52 4.80 1re9A1 MET 231 HB2 0.04 0.00 0.07 -0.04 2.15 2.22 1re9A1 MET 231 HB3 0.02 0.00 0.13 -0.04 2.03 2.14 1re9A1 MET 231 HG2 0.03 -0.06 -0.16 -0.04 2.63 2.40 1re9A1 MET 231 HG3 0.04 0.09 0.07 -0.04 2.56 2.71 1re9A1 MET 231 HE3 0.18 0.00 -0.03 -0.04 2.10 2.21 1re9A1 CYS 232 H -0.03 0.64 0.01 -0.55 8.50 8.57 1re9A1 CYS 232 HA 0.03 0.00 0.38 -0.75 4.58 4.24 1re9A1 CYS 232 HB2 0.02 0.08 0.16 -0.04 2.97 3.18 1re9A1 CYS 232 HB3 0.08 -0.05 0.02 -0.04 2.97 2.97 1re9A1 GLY 233 H -0.15 0.51 -0.27 -0.55 8.43 7.98 1re9A1 GLY 233 HA2 -0.18 0.03 0.37 -0.51 4.01 3.73 1re9A1 GLY 233 HA3 -0.58 0.05 0.29 -0.51 4.01 3.26 1re9A1 LEU 234 H -0.52 0.32 -0.31 -0.55 8.37 7.31 1re9A1 LEU 234 HA -0.15 0.00 0.46 -0.75 4.35 3.91 1re9A1 LEU 234 HB2 -0.02 -0.07 0.07 -0.04 1.64 1.58 1re9A1 LEU 234 HB3 -0.07 0.28 0.18 -0.04 1.64 2.00 1re9A1 LEU 234 HG 0.06 -0.02 -0.34 -0.04 1.64 1.30 1re9A1 LEU 234 HD13 0.29 -0.02 -0.01 -0.04 0.93 1.14 1re9A1 LEU 234 HD23 0.12 -0.02 -0.15 -0.04 0.89 0.80 1re9A1 LEU 235 H -0.06 0.63 -0.01 -0.55 8.37 8.37 1re9A1 LEU 235 HA 0.03 -0.02 0.45 -0.75 4.35 4.05 1re9A1 LEU 235 HB2 0.13 0.05 0.05 -0.04 1.64 1.83 1re9A1 LEU 235 HB3 0.22 -0.02 -0.02 -0.04 1.64 1.78 1re9A1 LEU 235 HG 0.04 0.17 0.03 -0.04 1.64 1.84 1re9A1 LEU 235 HD13 0.07 -0.02 -0.09 -0.04 0.93 0.85 1re9A1 LEU 235 HD23 0.06 -0.02 -0.02 -0.04 0.89 0.87 1re9A1 LEU 236 H -0.17 0.50 -0.38 -0.55 8.37 7.77 1re9A1 LEU 236 HA -1.56 0.06 0.56 -0.75 4.35 2.66 1re9A1 LEU 236 HB2 -0.24 0.09 0.09 -0.04 1.64 1.54 1re9A1 LEU 236 HB3 -0.25 0.07 0.11 -0.04 1.64 1.53 1re9A1 LEU 236 HG -0.22 -0.02 -0.04 -0.04 1.64 1.32 1re9A1 LEU 236 HD13 -0.13 -0.01 -0.07 -0.04 0.93 0.68 1re9A1 LEU 236 HD23 -0.84 -0.02 -0.07 -0.04 0.89 -0.08 1re9A1 VAL 237 H -0.13 0.49 0.02 -0.55 8.24 8.07 1re9A1 VAL 237 HA -0.09 0.06 0.24 -0.75 4.13 3.59 1re9A1 VAL 237 HB 0.10 -0.08 0.09 -0.04 2.12 2.19 1re9A1 VAL 237 HG13 0.07 0.03 0.03 -0.04 0.97 1.05 1re9A1 VAL 237 HG23 0.30 0.06 0.00 -0.04 0.95 1.27 1re9A1 GLY 238 H -0.02 0.66 -0.20 -0.55 8.43 8.32 1re9A1 GLY 238 HA2 0.08 -0.02 0.26 -0.51 4.01 3.82 1re9A1 GLY 238 HA3 0.05 0.09 0.28 -0.51 4.01 3.92 1re9A1 GLY 239 H -0.03 0.33 -0.30 -0.55 8.43 7.88 1re9A1 GLY 239 HA2 0.03 0.14 0.91 -0.51 4.01 4.58 1re9A1 GLY 239 HA3 0.01 0.03 0.31 -0.51 4.01 3.85 1re9A1 LEU 240 H -0.02 0.41 -0.37 -0.55 8.37 7.84 1re9A1 LEU 240 HA -0.03 0.19 0.86 -0.75 4.35 4.62 1re9A1 LEU 240 HB2 -0.05 -0.01 0.21 -0.04 1.64 1.76 1re9A1 LEU 240 HB3 -0.04 -0.01 0.04 -0.04 1.64 1.58 1re9A1 LEU 240 HG -0.16 0.37 0.03 -0.04 1.64 1.83 1re9A1 LEU 240 HD13 -0.13 -0.03 -0.07 -0.04 0.93 0.66 1re9A1 LEU 240 HD23 -0.07 0.00 -0.19 -0.04 0.89 0.60 1re9A1 ASP 241 H 0.00 0.27 0.11 -0.55 8.40 8.23 1re9A1 ASP 241 HA 0.00 0.06 0.08 -0.75 4.63 4.02 1re9A1 ASP 241 HB2 0.01 0.02 0.08 -0.04 2.71 2.77 1re9A1 ASP 241 HB3 0.00 0.07 -0.07 -0.04 2.70 2.66 1re9A1 THR 242 H 0.03 0.16 -0.27 -0.55 8.28 7.66 1re9A1 THR 242 HA 0.05 0.10 0.44 -0.75 4.39 4.23 1re9A1 THR 242 HB 0.04 -0.01 -0.04 -0.04 4.32 4.27 1re9A1 THR 242 HG23 0.03 -0.00 0.05 -0.04 1.22 1.25 1re9A1 VAL 243 H 0.06 0.25 -0.39 -0.55 8.24 7.61 1re9A1 VAL 243 HA 0.19 0.01 0.30 -0.75 4.13 3.88 1re9A1 VAL 243 HB 0.06 0.23 0.13 -0.04 2.12 2.49 1re9A1 VAL 243 HG13 0.17 -0.01 -0.07 -0.04 0.97 1.01 1re9A1 VAL 243 HG23 0.08 -0.04 0.02 -0.04 0.95 0.97 1re9A1 VAL 244 H 0.05 0.59 -0.08 -0.55 8.24 8.25 1re9A1 VAL 244 HA 0.05 0.13 0.27 -0.75 4.13 3.83 1re9A1 VAL 244 HB -0.00 0.01 0.04 -0.04 2.12 2.13 1re9A1 VAL 244 HG13 -0.03 -0.03 -0.25 -0.04 0.97 0.62 1re9A1 VAL 244 HG23 -0.00 0.12 -0.03 -0.04 0.95 0.99 1re9A1 ASN 245 H 0.03 0.65 -0.20 -0.55 8.53 8.46 1re9A1 ASN 245 HA -0.18 -0.05 0.42 -0.75 4.76 4.19 1re9A1 ASN 245 HB2 0.03 0.14 0.15 -0.04 2.88 3.17 1re9A1 ASN 245 HB3 -0.17 -0.04 0.21 -0.04 2.79 2.74 1re9A1 ASN 245 HD21 -0.01 -0.06 -0.18 -0.04 7.03 6.74 1re9A1 ASN 245 HD22 0.01 0.23 -0.27 -0.04 7.74 7.68 1re9A1 PHE 246 H 0.21 0.60 -0.12 -0.55 8.34 8.48 1re9A1 PHE 246 HA 0.24 0.08 0.44 -0.75 4.62 4.63 1re9A1 PHE 246 HB2 0.05 0.03 0.10 -0.04 3.15 3.29 1re9A1 PHE 246 HB3 0.07 0.01 0.12 -0.04 3.06 3.22 1re9A1 PHE 246 HD2 0.07 0.10 -0.13 -0.04 7.28 7.29 1re9A1 PHE 246 HE2 0.05 0.08 -0.26 -0.04 7.38 7.20 1re9A1 PHE 246 HZ 0.03 -0.06 -0.37 -0.04 7.32 6.87 1re9A1 LEU 247 H 0.17 0.72 -0.08 -0.55 8.37 8.63 1re9A1 LEU 247 HA -0.09 0.00 0.45 -0.75 4.35 3.96 1re9A1 LEU 247 HB2 0.22 0.15 0.10 -0.04 1.64 2.07 1re9A1 LEU 247 HB3 0.37 -0.08 -0.04 -0.04 1.64 1.85 1re9A1 LEU 247 HG 0.29 0.13 0.06 -0.04 1.64 2.09 1re9A1 LEU 247 HD13 0.44 -0.01 -0.06 -0.04 0.93 1.26 1re9A1 LEU 247 HD23 0.27 -0.02 -0.05 -0.04 0.89 1.04 1re9A1 SER 248 H -0.04 0.41 -0.43 -0.55 8.46 7.86 1re9A1 SER 248 HA 0.01 -0.03 0.36 -0.75 4.49 4.08 1re9A1 SER 248 HB2 -0.27 0.14 0.17 -0.04 3.95 3.94 1re9A1 SER 248 HB3 -0.13 -0.11 -0.02 -0.04 3.93 3.62 1re9A1 PHE 249 H -0.34 0.65 -0.05 -0.55 8.34 8.04 1re9A1 PHE 249 HA -0.34 -0.02 0.42 -0.75 4.62 3.93 1re9A1 PHE 249 HB2 -0.42 0.16 0.16 -0.04 3.15 3.01 1re9A1 PHE 249 HB3 -0.76 -0.04 -0.03 -0.04 3.06 2.19 1re9A1 PHE 249 HD2 -0.19 0.01 -0.04 -0.04 7.28 7.01 1re9A1 PHE 249 HE2 -0.67 0.02 -0.17 -0.04 7.38 6.52 1re9A1 PHE 249 HZ -0.20 -0.04 -0.17 -0.04 7.32 6.88 1re9A1 SER 250 H -0.45 0.55 -0.26 -0.55 8.46 7.76 1re9A1 SER 250 HA -0.33 0.01 0.40 -0.75 4.49 3.82 1re9A1 SER 250 HB2 -0.38 0.12 0.16 -0.04 3.95 3.81 1re9A1 SER 250 HB3 -0.19 -0.06 -0.06 -0.04 3.93 3.59 1re9A1 MET 251 H -0.38 0.60 -0.15 -0.55 8.47 7.99 1re9A1 MET 251 HA -0.32 0.04 0.45 -0.75 4.52 3.94 1re9A1 MET 251 HB2 -0.97 0.04 0.06 -0.04 2.15 1.24 1re9A1 MET 251 HB3 -1.06 -0.05 -0.06 -0.04 2.03 0.82 1re9A1 MET 251 HG2 -0.67 0.07 -0.02 -0.04 2.63 1.97 1re9A1 MET 251 HG3 -2.14 -0.06 -0.08 -0.04 2.56 0.24 1re9A1 MET 251 HE3 -2.44 0.00 -0.11 -0.04 2.10 -0.49 1re9A1 GLU 252 H -0.23 0.61 -0.19 -0.55 8.60 8.24 1re9A1 GLU 252 HA -0.07 -0.00 0.47 -0.75 4.29 3.93 1re9A1 GLU 252 HB2 -0.06 -0.01 0.10 -0.04 2.09 2.08 1re9A1 GLU 252 HB3 -0.08 0.13 0.15 -0.04 1.99 2.15 1re9A1 GLU 252 HG2 0.02 0.02 -0.22 -0.04 2.34 2.12 1re9A1 GLU 252 HG3 0.02 -0.05 0.02 -0.04 2.34 2.29 1re9A1 PHE 253 H -0.12 0.54 -0.24 -0.55 8.34 7.97 1re9A1 PHE 253 HA -0.07 0.01 0.41 -0.75 4.62 4.21 1re9A1 PHE 253 HB2 -0.32 0.01 0.09 -0.04 3.15 2.89 1re9A1 PHE 253 HB3 -0.21 0.17 0.16 -0.04 3.06 3.13 1re9A1 PHE 253 HD2 0.08 0.04 -0.06 -0.04 7.28 7.31 1re9A1 PHE 253 HE2 -0.26 -0.03 -0.03 -0.04 7.38 7.02 1re9A1 PHE 253 HZ -1.23 -0.02 0.00 -0.04 7.32 6.02 1re9A1 LEU 254 H -0.02 0.51 -0.14 -0.55 8.37 8.18 1re9A1 LEU 254 HA -0.29 -0.01 0.38 -0.75 4.35 3.68 1re9A1 LEU 254 HB2 0.03 0.05 0.10 -0.04 1.64 1.78 1re9A1 LEU 254 HB3 0.01 0.00 -0.03 -0.04 1.64 1.57 1re9A1 LEU 254 HG 0.19 0.17 0.03 -0.04 1.64 1.99 1re9A1 LEU 254 HD13 0.06 -0.02 -0.09 -0.04 0.93 0.85 1re9A1 LEU 254 HD23 0.27 -0.03 -0.12 -0.04 0.89 0.97 1re9A1 ALA 255 H -0.06 0.56 -0.30 -0.55 8.40 8.05 1re9A1 ALA 255 HA -0.45 0.14 0.35 -0.75 4.34 3.63 1re9A1 ALA 255 HB3 0.10 -0.03 -0.05 -0.04 1.41 1.39 1re9A1 LYS 256 H -0.21 0.38 -0.45 -0.55 8.42 7.59 1re9A1 LYS 256 HA -0.11 0.05 0.73 -0.75 4.32 4.24 1re9A1 LYS 256 HB2 -0.16 0.11 0.13 -0.04 1.87 1.91 1re9A1 LYS 256 HB3 -0.08 -0.10 0.17 -0.04 1.79 1.74 1re9A1 LYS 256 HG2 -0.04 -0.08 0.02 -0.04 1.46 1.33 1re9A1 LYS 256 HG3 -0.05 0.19 0.04 -0.04 1.46 1.60 1re9A1 LYS 256 HD2 0.02 0.01 -0.06 -0.04 1.69 1.62 1re9A1 LYS 256 HD3 0.01 -0.04 0.03 -0.04 1.68 1.63 1re9A1 LYS 256 HE2 0.00 -0.02 0.03 -0.04 2.99 2.96 1re9A1 LYS 256 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1re9A1 SER 257 H -0.34 0.40 -0.39 -0.55 8.46 7.59 1re9A1 SER 257 HA -0.17 0.17 1.05 -0.75 4.49 4.78 1re9A1 SER 257 HB2 -1.02 0.00 0.03 -0.04 3.95 2.92 1re9A1 SER 257 HB3 -0.43 0.00 0.27 -0.04 3.93 3.73 1re9A1 PRO 258 HA -0.14 0.17 0.47 -0.51 4.44 4.43 1re9A1 PRO 258 HB2 -0.06 -0.03 0.00 -0.04 2.28 2.16 1re9A1 PRO 258 HB3 -0.08 0.07 0.12 -0.04 2.02 2.09 1re9A1 PRO 258 HG2 -0.06 -0.00 0.08 -0.04 2.03 2.01 1re9A1 PRO 258 HG3 -0.09 0.12 0.07 -0.04 2.03 2.09 1re9A1 PRO 258 HD2 -0.08 0.09 0.16 -0.04 3.68 3.80 1re9A1 PRO 258 HD3 -0.13 0.25 -0.31 -0.04 3.65 3.42 1re9A1 GLU 259 H -0.04 0.14 -0.27 -0.55 8.60 7.89 1re9A1 GLU 259 HA -0.04 0.07 0.45 -0.75 4.29 4.01 1re9A1 GLU 259 HB2 -0.04 0.02 0.05 -0.04 2.09 2.08 1re9A1 GLU 259 HB3 -0.10 0.01 0.04 -0.04 1.99 1.90 1re9A1 GLU 259 HG2 -0.03 -0.04 0.01 -0.04 2.34 2.24 1re9A1 GLU 259 HG3 -0.02 0.00 0.04 -0.04 2.34 2.32 1re9A1 HIS 260 H 0.10 0.26 -0.14 -0.55 8.41 8.08 1re9A1 HIS 260 HA 0.02 0.05 0.69 -0.75 4.63 4.64 1re9A1 HIS 260 HB2 -0.12 0.18 0.13 -0.04 3.26 3.42 1re9A1 HIS 260 HB3 0.19 -0.01 0.00 -0.04 3.20 3.34 1re9A1 HIS 260 HD2 -1.71 -0.07 -0.05 -0.04 6.97 5.09 1re9A1 HIS 260 HE1 -0.02 0.00 0.03 -0.04 7.75 7.72 1re9A1 ARG 261 H 0.01 0.43 -0.08 -0.55 8.46 8.27 1re9A1 ARG 261 HA 0.10 0.04 0.55 -0.75 4.34 4.28 1re9A1 ARG 261 HB2 -0.07 0.07 0.22 -0.04 1.90 2.07 1re9A1 ARG 261 HB3 -0.01 0.12 0.10 -0.04 1.80 1.96 1re9A1 ARG 261 HG2 -0.06 -0.11 0.02 -0.04 1.67 1.48 1re9A1 ARG 261 HG3 -0.18 0.13 0.07 -0.04 1.67 1.65 1re9A1 ARG 261 HD2 -0.40 0.12 0.00 -0.04 3.22 2.90 1re9A1 ARG 261 HD3 -0.97 0.03 -0.14 -0.04 3.22 2.10 1re9A1 GLN 262 H 0.00 0.51 -0.10 -0.55 8.47 8.33 1re9A1 GLN 262 HA 0.02 0.06 0.30 -0.75 4.36 3.98 1re9A1 GLN 262 HB2 -0.01 0.08 0.13 -0.04 2.15 2.30 1re9A1 GLN 262 HB3 -0.01 0.03 0.14 -0.04 2.02 2.14 1re9A1 GLN 262 HG2 -0.01 -0.04 -0.00 -0.04 2.40 2.31 1re9A1 GLN 262 HG3 0.01 -0.05 -0.03 -0.04 2.39 2.27 1re9A1 GLN 262 HE21 0.01 0.03 -0.01 -0.04 6.97 6.95 1re9A1 GLN 262 HE22 0.01 -0.04 -0.00 -0.04 7.69 7.62 1re9A1 GLU 263 H 0.04 0.33 -0.44 -0.55 8.60 7.99 1re9A1 GLU 263 HA 0.04 -0.01 0.35 -0.75 4.29 3.92 1re9A1 GLU 263 HB2 -0.02 0.09 0.15 -0.04 2.09 2.27 1re9A1 GLU 263 HB3 0.21 0.15 0.12 -0.04 1.99 2.42 1re9A1 GLU 263 HG2 0.17 0.01 -0.22 -0.04 2.34 2.26 1re9A1 GLU 263 HG3 0.06 -0.04 0.02 -0.04 2.34 2.34 1re9A1 LEU 264 H 0.15 0.47 -0.21 -0.55 8.37 8.24 1re9A1 LEU 264 HA 0.07 0.07 0.44 -0.75 4.35 4.17 1re9A1 LEU 264 HB2 0.10 0.15 0.06 -0.04 1.64 1.91 1re9A1 LEU 264 HB3 0.04 -0.06 -0.02 -0.04 1.64 1.56 1re9A1 LEU 264 HG 0.28 0.14 0.03 -0.04 1.64 2.05 1re9A1 LEU 264 HD13 -0.05 -0.02 -0.05 -0.04 0.93 0.78 1re9A1 LEU 264 HD23 -0.16 -0.03 -0.18 -0.04 0.89 0.48 1re9A1 ILE 265 H 0.06 0.43 -0.24 -0.55 8.25 7.95 1re9A1 ILE 265 HA 0.03 0.07 0.53 -0.75 4.18 4.05 1re9A1 ILE 265 HB 0.03 0.01 0.13 -0.04 1.89 2.02 1re9A1 ILE 265 HG12 0.04 0.05 -0.03 -0.04 1.49 1.51 1re9A1 ILE 265 HG13 0.06 0.04 -0.01 -0.04 1.21 1.25 1re9A1 ILE 265 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.78 1re9A1 ILE 265 HD13 0.03 -0.02 -0.10 -0.04 0.88 0.75 1re9A1 GLU 266 H 0.03 0.53 -0.13 -0.55 8.60 8.49 1re9A1 GLU 266 HA 0.02 0.06 0.50 -0.75 4.29 4.11 1re9A1 GLU 266 HB2 0.02 0.12 0.14 -0.04 2.09 2.34 1re9A1 GLU 266 HB3 0.02 -0.10 0.03 -0.04 1.99 1.90 1re9A1 GLU 266 HG2 0.01 -0.03 -0.01 -0.04 2.34 2.28 1re9A1 GLU 266 HG3 0.01 0.12 0.06 -0.04 2.34 2.50 1re9A1 ARG 267 H 0.04 0.43 -0.32 -0.55 8.46 8.05 1re9A1 ARG 267 HA 0.02 0.15 0.89 -0.75 4.34 4.66 1re9A1 ARG 267 HB2 0.05 -0.06 0.22 -0.04 1.90 2.07 1re9A1 ARG 267 HB3 0.03 -0.09 0.10 -0.04 1.80 1.81 1re9A1 ARG 267 HG2 0.03 -0.05 -0.27 -0.04 1.67 1.34 1re9A1 ARG 267 HG3 0.05 -0.03 0.02 -0.04 1.67 1.66 1re9A1 ARG 267 HD2 0.02 -0.04 -0.05 -0.04 3.22 3.12 1re9A1 ARG 267 HD3 0.03 -0.06 -0.02 -0.04 3.22 3.13 1re9A1 PRO 268 HA 0.02 0.20 0.40 -0.51 4.44 4.55 1re9A1 PRO 268 HB2 0.02 -0.06 0.01 -0.04 2.28 2.20 1re9A1 PRO 268 HB3 0.02 0.13 0.12 -0.04 2.02 2.25 1re9A1 PRO 268 HG2 0.02 -0.07 0.03 -0.04 2.03 1.97 1re9A1 PRO 268 HG3 0.02 0.12 0.03 -0.04 2.03 2.16 1re9A1 PRO 268 HD2 0.02 0.07 -0.02 -0.04 3.68 3.71 1re9A1 PRO 268 HD3 0.02 0.35 -0.48 -0.04 3.65 3.50 1re9A1 GLU 269 H 0.02 0.13 -0.38 -0.55 8.60 7.82 1re9A1 GLU 269 HA 0.01 0.06 0.41 -0.75 4.29 4.02 1re9A1 GLU 269 HB2 0.02 -0.02 0.10 -0.04 2.09 2.15 1re9A1 GLU 269 HB3 0.02 0.00 0.07 -0.04 1.99 2.04 1re9A1 GLU 269 HG2 0.02 0.06 -0.28 -0.04 2.34 2.11 1re9A1 GLU 269 HG3 0.02 -0.02 -0.06 -0.04 2.34 2.25 1re9A1 ARG 270 H 0.02 0.65 -0.40 -0.55 8.46 8.17 1re9A1 ARG 270 HA 0.01 0.08 0.72 -0.75 4.34 4.39 1re9A1 ARG 270 HB2 0.03 0.24 0.03 -0.04 1.90 2.16 1re9A1 ARG 270 HB3 0.03 -0.09 0.06 -0.04 1.80 1.77 1re9A1 ARG 270 HG2 0.04 -0.02 -0.04 -0.04 1.67 1.61 1re9A1 ARG 270 HG3 0.04 -0.03 -0.04 -0.04 1.67 1.59 1re9A1 ARG 270 HD2 0.09 0.09 -0.04 -0.04 3.22 3.32 1re9A1 ARG 270 HD3 0.10 -0.06 -0.09 -0.04 3.22 3.14 1re9A1 ILE 271 H -0.01 0.60 -0.23 -0.55 8.25 8.06 1re9A1 ILE 271 HA -0.12 -0.00 0.43 -0.75 4.18 3.74 1re9A1 ILE 271 HB 0.00 0.13 0.15 -0.04 1.89 2.13 1re9A1 ILE 271 HG12 -0.03 -0.07 0.01 -0.04 1.49 1.36 1re9A1 ILE 271 HG13 -0.01 0.06 0.13 -0.04 1.21 1.35 1re9A1 ILE 271 HG23 0.01 -0.02 -0.08 -0.04 0.93 0.80 1re9A1 ILE 271 HD13 0.02 0.02 -0.01 -0.04 0.88 0.86 1re9A1 PRO 272 HA 0.02 0.04 0.55 -0.51 4.44 4.54 1re9A1 PRO 272 HB2 0.02 0.03 0.03 -0.04 2.28 2.32 1re9A1 PRO 272 HB3 0.03 0.00 0.05 -0.04 2.02 2.07 1re9A1 PRO 272 HG2 0.02 0.07 0.05 -0.04 2.03 2.13 1re9A1 PRO 272 HG3 0.03 0.02 0.04 -0.04 2.03 2.07 1re9A1 PRO 272 HD2 0.01 0.32 -0.10 -0.04 3.68 3.87 1re9A1 PRO 272 HD3 0.01 0.15 0.08 -0.04 3.65 3.84 1re9A1 ALA 273 H -0.01 0.22 -0.23 -0.55 8.40 7.83 1re9A1 ALA 273 HA 0.03 0.00 0.53 -0.75 4.34 4.15 1re9A1 ALA 273 HB3 0.03 0.06 0.14 -0.04 1.41 1.60 1re9A1 ALA 274 H -0.16 0.59 -0.10 -0.55 8.40 8.18 1re9A1 ALA 274 HA -0.38 -0.02 0.45 -0.75 4.34 3.63 1re9A1 ALA 274 HB3 -0.89 0.03 0.07 -0.04 1.41 0.58 1re9A1 CYS 275 H -0.06 0.66 -0.09 -0.55 8.50 8.47 1re9A1 CYS 275 HA 0.10 -0.01 0.41 -0.75 4.58 4.33 1re9A1 CYS 275 HB2 0.07 -0.00 0.05 -0.04 2.97 3.04 1re9A1 CYS 275 HB3 0.05 0.18 0.20 -0.04 2.97 3.35 1re9A1 GLU 276 H 0.04 0.47 -0.27 -0.55 8.60 8.28 1re9A1 GLU 276 HA 0.07 -0.03 0.37 -0.75 4.29 3.94 1re9A1 GLU 276 HB2 0.08 0.09 0.12 -0.04 2.09 2.34 1re9A1 GLU 276 HB3 0.08 0.11 0.07 -0.04 1.99 2.20 1re9A1 GLU 276 HG2 0.12 0.01 -0.02 -0.04 2.34 2.40 1re9A1 GLU 276 HG3 0.23 -0.03 -0.04 -0.04 2.34 2.46 1re9A1 GLU 277 H 0.06 0.52 -0.15 -0.55 8.60 8.48 1re9A1 GLU 277 HA 0.04 0.05 0.48 -0.75 4.29 4.10 1re9A1 GLU 277 HB2 0.11 0.05 0.06 -0.04 2.09 2.27 1re9A1 GLU 277 HB3 0.21 0.05 0.09 -0.04 1.99 2.30 1re9A1 GLU 277 HG2 0.16 -0.13 -0.32 -0.04 2.34 2.02 1re9A1 GLU 277 HG3 0.03 -0.00 -0.24 -0.04 2.34 2.09 1re9A1 LEU 278 H 0.11 0.65 -0.17 -0.55 8.37 8.42 1re9A1 LEU 278 HA 0.09 0.04 0.63 -0.75 4.35 4.36 1re9A1 LEU 278 HB2 0.28 0.10 0.10 -0.04 1.64 2.09 1re9A1 LEU 278 HB3 0.26 -0.06 -0.01 -0.04 1.64 1.79 1re9A1 LEU 278 HG 0.21 0.11 -0.01 -0.04 1.64 1.91 1re9A1 LEU 278 HD13 0.11 -0.02 -0.12 -0.04 0.93 0.86 1re9A1 LEU 278 HD23 0.16 -0.01 -0.05 -0.04 0.89 0.96 1re9A1 LEU 279 H 0.07 0.56 -0.18 -0.55 8.37 8.28 1re9A1 LEU 279 HA -0.23 0.02 0.27 -0.75 4.35 3.65 1re9A1 LEU 279 HB2 -0.24 0.14 0.13 -0.04 1.64 1.63 1re9A1 LEU 279 HB3 -0.70 -0.15 -0.06 -0.04 1.64 0.69 1re9A1 LEU 279 HG -0.24 0.13 -0.00 -0.04 1.64 1.48 1re9A1 LEU 279 HD13 0.01 -0.04 -0.14 -0.04 0.93 0.72 1re9A1 LEU 279 HD23 -1.15 -0.03 -0.09 -0.04 0.89 -0.42 1re9A1 ARG 280 H -0.12 0.38 -0.41 -0.55 8.46 7.76 1re9A1 ARG 280 HA -0.21 -0.10 0.50 -0.75 4.34 3.77 1re9A1 ARG 280 HB2 0.04 -0.03 0.01 -0.04 1.90 1.89 1re9A1 ARG 280 HB3 -0.06 0.11 0.11 -0.04 1.80 1.92 1re9A1 ARG 280 HG2 -0.08 0.04 -0.23 -0.04 1.67 1.37 1re9A1 ARG 280 HG3 0.03 -0.04 0.07 -0.04 1.67 1.69 1re9A1 ARG 280 HD2 -0.02 0.14 0.09 -0.04 3.22 3.39 1re9A1 ARG 280 HD3 0.02 -0.17 0.01 -0.04 3.22 3.04 1re9A1 ARG 281 H -0.20 0.47 -0.09 -0.55 8.46 8.09 1re9A1 ARG 281 HA -0.35 0.13 0.36 -0.75 4.34 3.72 1re9A1 ARG 281 HB2 -0.43 0.06 0.06 -0.04 1.90 1.54 1re9A1 ARG 281 HB3 -0.72 -0.03 0.11 -0.04 1.80 1.12 1re9A1 ARG 281 HG2 -1.03 -0.07 -0.10 -0.04 1.67 0.43 1re9A1 ARG 281 HG3 -1.97 -0.07 -0.27 -0.04 1.67 -0.68 1re9A1 ARG 281 HD2 -0.43 -0.04 0.11 -0.04 3.22 2.83 1re9A1 ARG 281 HD3 -0.35 0.20 -0.05 -0.04 3.22 2.99 1re9A1 PHE 282 H -0.09 0.67 -0.24 -0.55 8.34 8.13 1re9A1 PHE 282 HA -0.33 0.15 0.82 -0.75 4.62 4.50 1re9A1 PHE 282 HB2 -0.04 0.08 0.01 -0.04 3.15 3.16 1re9A1 PHE 282 HB3 -0.26 -0.10 0.10 -0.04 3.06 2.76 1re9A1 PHE 282 HD2 -0.29 -0.02 -0.03 -0.04 7.28 6.90 1re9A1 PHE 282 HE2 -0.36 -0.05 -0.04 -0.04 7.38 6.89 1re9A1 PHE 282 HZ -0.16 -0.02 -0.03 -0.04 7.32 7.07 1re9A1 SER 283 H -0.17 0.29 -0.51 -0.55 8.46 7.53 1re9A1 SER 283 HA -0.17 -0.04 0.50 -0.75 4.49 4.03 1re9A1 SER 283 HB2 -0.20 0.28 0.19 -0.04 3.95 4.17 1re9A1 SER 283 HB3 -0.20 0.05 0.07 -0.04 3.93 3.80 1re9A1 LEU 284 H -0.16 -0.06 0.25 -0.55 8.37 7.85 1re9A1 LEU 284 HA -0.24 0.20 0.94 -0.75 4.35 4.49 1re9A1 LEU 284 HB2 0.12 -0.01 0.06 -0.04 1.64 1.78 1re9A1 LEU 284 HB3 0.09 0.25 -0.35 -0.04 1.64 1.58 1re9A1 LEU 284 HG 0.03 -0.08 -0.11 -0.04 1.64 1.43 1re9A1 LEU 284 HD13 0.28 0.11 -0.03 -0.04 0.93 1.25 1re9A1 LEU 284 HD23 0.02 0.00 0.08 -0.04 0.89 0.96 1re9A1 VAL 285 H -0.17 -0.00 0.24 -0.55 8.24 7.75 1re9A1 VAL 285 HA -0.13 0.43 1.04 -0.75 4.13 4.71 1re9A1 VAL 285 HB -0.10 -0.04 0.21 -0.04 2.12 2.14 1re9A1 VAL 285 HG13 -0.04 -0.01 0.00 -0.04 0.97 0.88 1re9A1 VAL 285 HG23 -0.06 -0.01 0.06 -0.04 0.95 0.90 1re9A1 ALA 286 H -0.13 0.78 0.32 -0.55 8.40 8.82 1re9A1 ALA 286 HA -0.07 -0.12 0.74 -0.75 4.34 4.13 1re9A1 ALA 286 HB3 -0.20 0.04 0.08 -0.04 1.41 1.28 1re9A1 ASP 287 H 0.06 0.07 0.07 -0.55 8.40 8.05 1re9A1 ASP 287 HA 0.06 0.23 0.99 -0.75 4.63 5.16 1re9A1 ASP 287 HB2 0.23 0.29 0.32 -0.04 2.71 3.51 1re9A1 ASP 287 HB3 0.12 -0.07 0.09 -0.04 2.70 2.80 1re9A1 GLY 288 H 0.11 0.51 0.34 -0.55 8.43 8.85 1re9A1 GLY 288 HA2 0.04 -0.02 0.74 -0.51 4.01 4.25 1re9A1 GLY 288 HA3 0.04 0.08 0.34 -0.51 4.01 3.96 1re9A1 ARG 289 H 0.05 0.56 0.32 -0.55 8.46 8.84 1re9A1 ARG 289 HA 0.07 0.27 0.78 -0.75 4.34 4.70 1re9A1 ARG 289 HB2 0.13 -0.09 -0.15 -0.04 1.90 1.75 1re9A1 ARG 289 HB3 0.17 -0.06 -0.26 -0.04 1.80 1.61 1re9A1 ARG 289 HG2 -0.01 -0.15 -0.59 -0.04 1.67 0.88 1re9A1 ARG 289 HG3 0.03 0.03 -0.29 -0.04 1.67 1.39 1re9A1 ARG 289 HD2 0.14 -0.02 -0.69 -0.04 3.22 2.61 1re9A1 ARG 289 HD3 0.09 0.23 -0.19 -0.04 3.22 3.31 1re9A1 ILE 290 H 0.10 0.57 0.28 -0.55 8.25 8.65 1re9A1 ILE 290 HA 0.14 0.23 0.98 -0.75 4.18 4.78 1re9A1 ILE 290 HB 0.07 0.12 -0.04 -0.04 1.89 2.01 1re9A1 ILE 290 HG12 0.08 0.01 -0.14 -0.04 1.49 1.39 1re9A1 ILE 290 HG13 0.11 0.17 -0.23 -0.04 1.21 1.22 1re9A1 ILE 290 HG23 0.05 0.00 -0.07 -0.04 0.93 0.88 1re9A1 ILE 290 HD13 0.06 -0.02 -0.04 -0.04 0.88 0.84 1re9A1 LEU 291 H 0.14 0.66 0.19 -0.55 8.37 8.82 1re9A1 LEU 291 HA -0.07 0.30 0.64 -0.75 4.35 4.47 1re9A1 LEU 291 HB2 0.12 0.02 0.20 -0.04 1.64 1.94 1re9A1 LEU 291 HB3 0.02 0.00 -0.13 -0.04 1.64 1.49 1re9A1 LEU 291 HG 0.10 -0.10 -0.12 -0.04 1.64 1.47 1re9A1 LEU 291 HD13 -0.30 0.07 -0.08 -0.04 0.93 0.58 1re9A1 LEU 291 HD23 0.24 0.02 -0.18 -0.04 0.89 0.92 1re9A1 THR 292 H -0.08 0.58 0.38 -0.55 8.28 8.61 1re9A1 THR 292 HA 0.00 0.10 0.68 -0.75 4.39 4.42 1re9A1 THR 292 HB -0.03 -0.08 0.16 -0.04 4.32 4.32 1re9A1 THR 292 HG23 -0.01 0.03 -0.02 -0.04 1.22 1.17 1re9A1 SER 293 H -0.02 0.30 -0.05 -0.55 8.46 8.14 1re9A1 SER 293 HA 0.01 0.08 0.60 -0.75 4.49 4.42 1re9A1 SER 293 HB2 0.02 -0.03 0.13 -0.04 3.95 4.03 1re9A1 SER 293 HB3 -0.00 0.09 -0.16 -0.04 3.93 3.81 1re9A1 ASP 294 H 0.02 0.11 0.16 -0.55 8.40 8.14 1re9A1 ASP 294 HA 0.02 0.16 0.61 -0.75 4.63 4.67 1re9A1 ASP 294 HB2 0.02 -0.03 0.12 -0.04 2.71 2.78 1re9A1 ASP 294 HB3 0.01 0.09 0.09 -0.04 2.70 2.85 1re9A1 TYR 295 H 0.03 0.62 0.23 -0.55 8.29 8.62 1re9A1 TYR 295 HA -0.14 0.06 0.72 -0.75 4.56 4.44 1re9A1 TYR 295 HB2 -0.29 0.09 -0.42 -0.04 3.06 2.40 1re9A1 TYR 295 HB3 -0.29 -0.01 -0.09 -0.04 2.98 2.55 1re9A1 TYR 295 HD2 -0.47 -0.01 -0.05 -0.04 7.15 6.58 1re9A1 TYR 295 HE2 -0.13 -0.03 -0.05 -0.04 6.85 6.60 1re9A1 GLU 296 H -0.24 0.16 0.12 -0.55 8.60 8.09 1re9A1 GLU 296 HA -0.21 0.36 0.95 -0.75 4.29 4.63 1re9A1 GLU 296 HB2 -0.10 0.00 -0.01 -0.04 2.09 1.94 1re9A1 GLU 296 HB3 -0.17 -0.02 0.09 -0.04 1.99 1.85 1re9A1 GLU 296 HG2 -0.13 -0.18 -0.30 -0.04 2.34 1.68 1re9A1 GLU 296 HG3 -0.08 0.04 -0.42 -0.04 2.34 1.83 1re9A1 PHE 297 H -0.16 0.81 0.22 -0.55 8.34 8.66 1re9A1 PHE 297 HA -0.36 0.08 0.82 -0.75 4.62 4.40 1re9A1 PHE 297 HB2 -0.39 0.03 -0.23 -0.04 3.15 2.52 1re9A1 PHE 297 HB3 -0.18 0.07 0.07 -0.04 3.06 2.99 1re9A1 PHE 297 HD2 0.07 0.01 -0.07 -0.04 7.28 7.26 1re9A1 PHE 297 HE2 0.05 -0.00 -0.10 -0.04 7.38 7.28 1re9A1 PHE 297 HZ -0.08 0.08 -0.00 -0.04 7.32 7.27 1re9A1 HIS 298 H -0.39 0.19 0.09 -0.55 8.41 7.76 1re9A1 HIS 298 HA -0.24 0.04 0.31 -0.75 4.63 3.99 1re9A1 HIS 298 HB2 -0.58 0.10 -0.35 -0.04 3.26 2.39 1re9A1 HIS 298 HB3 -0.27 0.03 0.22 -0.04 3.20 3.14 1re9A1 HIS 298 HD2 -1.70 -0.01 -0.11 -0.04 6.97 5.10 1re9A1 HIS 298 HE1 -0.15 0.01 -0.04 -0.04 7.75 7.52 1re9A1 GLY 299 H -0.15 0.04 -0.37 -0.55 8.43 7.40 1re9A1 GLY 299 HA2 -0.07 -0.02 0.18 -0.51 4.01 3.59 1re9A1 GLY 299 HA3 -0.05 0.12 0.33 -0.51 4.01 3.90 1re9A1 VAL 300 H -0.10 0.26 -0.50 -0.55 8.24 7.35 1re9A1 VAL 300 HA -0.03 0.17 0.91 -0.75 4.13 4.42 1re9A1 VAL 300 HB -0.21 0.07 0.05 -0.04 2.12 2.00 1re9A1 VAL 300 HG13 -0.40 0.01 -0.18 -0.04 0.97 0.36 1re9A1 VAL 300 HG23 -0.03 0.05 -0.15 -0.04 0.95 0.77 1re9A1 GLN 301 H 0.01 0.22 0.11 -0.55 8.47 8.26 1re9A1 GLN 301 HA -0.05 0.04 0.74 -0.75 4.36 4.34 1re9A1 GLN 301 HB2 0.03 -0.04 0.06 -0.04 2.15 2.16 1re9A1 GLN 301 HB3 0.11 0.10 0.16 -0.04 2.02 2.36 1re9A1 GLN 301 HG2 0.05 -0.02 -0.06 -0.04 2.40 2.33 1re9A1 GLN 301 HG3 0.07 0.04 -0.34 -0.04 2.39 2.12 1re9A1 GLN 301 HE21 -0.00 -0.13 -0.20 -0.04 6.97 6.60 1re9A1 GLN 301 HE22 0.01 0.38 -0.04 -0.04 7.69 7.99 1re9A1 LEU 302 H -0.06 0.67 0.39 -0.55 8.37 8.82 1re9A1 LEU 302 HA 0.28 0.11 0.74 -0.75 4.35 4.72 1re9A1 LEU 302 HB2 -0.01 0.00 0.11 -0.04 1.64 1.70 1re9A1 LEU 302 HB3 0.06 -0.01 0.04 -0.04 1.64 1.69 1re9A1 LEU 302 HG -0.20 0.13 0.02 -0.04 1.64 1.55 1re9A1 LEU 302 HD13 -0.00 -0.02 -0.10 -0.04 0.93 0.77 1re9A1 LEU 302 HD23 -1.12 0.01 -0.22 -0.04 0.89 -0.48 1re9A1 LYS 303 H 0.28 0.20 0.12 -0.55 8.42 8.47 1re9A1 LYS 303 HA -0.05 0.05 0.81 -0.75 4.32 4.38 1re9A1 LYS 303 HB2 -0.74 0.01 -0.09 -0.04 1.87 1.01 1re9A1 LYS 303 HB3 -0.28 0.02 0.02 -0.04 1.79 1.50 1re9A1 LYS 303 HG2 -0.10 0.19 -0.07 -0.04 1.46 1.45 1re9A1 LYS 303 HG3 -0.17 -0.06 0.03 -0.04 1.46 1.22 1re9A1 LYS 303 HD2 -0.46 -0.06 -0.04 -0.04 1.69 1.09 1re9A1 LYS 303 HD3 -0.18 0.04 -0.05 -0.04 1.68 1.45 1re9A1 LYS 303 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.87 1re9A1 LYS 303 HE3 -0.04 0.06 -0.02 -0.04 2.99 2.95 1re9A1 LYS 304 H -0.00 0.03 -0.06 -0.55 8.42 7.83 1re9A1 LYS 304 HA 0.03 0.07 0.13 -0.75 4.32 3.81 1re9A1 LYS 304 HB2 0.01 -0.17 -0.02 -0.04 1.87 1.65 1re9A1 LYS 304 HB3 0.01 -0.02 0.04 -0.04 1.79 1.77 1re9A1 LYS 304 HG2 0.03 0.03 -0.30 -0.04 1.46 1.18 1re9A1 LYS 304 HG3 0.02 0.11 -0.34 -0.04 1.46 1.21 1re9A1 LYS 304 HD2 0.01 -0.03 0.02 -0.04 1.69 1.64 1re9A1 LYS 304 HD3 0.01 -0.07 -0.03 -0.04 1.68 1.55 1re9A1 LYS 304 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.91 1re9A1 LYS 304 HE3 0.01 0.20 0.04 -0.04 2.99 3.20 1re9A1 GLY 305 H 0.07 0.56 0.24 -0.55 8.43 8.75 1re9A1 GLY 305 HA2 0.08 0.04 0.33 -0.51 4.01 3.95 1re9A1 GLY 305 HA3 0.08 0.06 0.53 -0.51 4.01 4.17 1re9A1 ASP 306 H 0.18 0.55 -0.16 -0.55 8.40 8.42 1re9A1 ASP 306 HA 0.33 0.06 0.49 -0.75 4.63 4.76 1re9A1 ASP 306 HB2 0.47 -0.03 0.12 -0.04 2.71 3.23 1re9A1 ASP 306 HB3 0.78 0.07 -0.01 -0.04 2.70 3.50 1re9A1 GLN 307 H 0.25 0.16 0.29 -0.55 8.47 8.62 1re9A1 GLN 307 HA 0.18 0.28 0.97 -0.75 4.36 5.04 1re9A1 GLN 307 HB2 0.08 -0.00 0.17 -0.04 2.15 2.35 1re9A1 GLN 307 HB3 0.05 0.03 -0.03 -0.04 2.02 2.03 1re9A1 GLN 307 HG2 0.09 0.09 -0.01 -0.04 2.40 2.53 1re9A1 GLN 307 HG3 0.11 0.02 0.07 -0.04 2.39 2.55 1re9A1 GLN 307 HE21 0.01 0.22 -0.11 -0.04 6.97 7.05 1re9A1 GLN 307 HE22 0.03 0.15 -0.21 -0.04 7.69 7.61 1re9A1 ILE 308 H 0.17 0.76 0.26 -0.55 8.25 8.90 1re9A1 ILE 308 HA 0.35 0.14 0.86 -0.75 4.18 4.77 1re9A1 ILE 308 HB 0.36 -0.01 -0.14 -0.04 1.89 2.06 1re9A1 ILE 308 HG12 -0.01 0.00 -0.44 -0.04 1.49 1.00 1re9A1 ILE 308 HG13 0.23 0.02 -0.26 -0.04 1.21 1.16 1re9A1 ILE 308 HG23 0.15 -0.01 -0.13 -0.04 0.93 0.90 1re9A1 ILE 308 HD13 -0.04 -0.02 -0.16 -0.04 0.88 0.63 1re9A1 LEU 309 H 0.21 0.78 0.17 -0.55 8.37 8.99 1re9A1 LEU 309 HA 0.04 0.10 0.64 -0.75 4.35 4.37 1re9A1 LEU 309 HB2 -0.06 -0.02 0.03 -0.04 1.64 1.55 1re9A1 LEU 309 HB3 0.20 0.00 0.21 -0.04 1.64 2.01 1re9A1 LEU 309 HG 0.18 -0.01 -0.17 -0.04 1.64 1.60 1re9A1 LEU 309 HD13 0.04 0.03 -0.19 -0.04 0.93 0.77 1re9A1 LEU 309 HD23 0.35 -0.02 -0.06 -0.04 0.89 1.13 1re9A1 LEU 310 H 0.05 0.68 0.22 -0.55 8.37 8.78 1re9A1 LEU 310 HA -0.03 0.11 0.78 -0.75 4.35 4.45 1re9A1 LEU 310 HB2 -0.30 0.05 0.12 -0.04 1.64 1.47 1re9A1 LEU 310 HB3 -0.49 -0.04 0.04 -0.04 1.64 1.11 1re9A1 LEU 310 HG -0.21 0.04 -0.46 -0.04 1.64 0.97 1re9A1 LEU 310 HD13 -0.78 -0.00 -0.19 -0.04 0.93 -0.08 1re9A1 LEU 310 HD23 -0.30 0.01 -0.13 -0.04 0.89 0.43 1re9A1 PRO 311 HA 0.01 -0.01 0.43 -0.51 4.44 4.37 1re9A1 PRO 311 HB2 0.02 -0.13 0.09 -0.04 2.28 2.22 1re9A1 PRO 311 HB3 -0.07 0.07 0.07 -0.04 2.02 2.05 1re9A1 PRO 311 HG2 0.24 0.10 0.02 -0.04 2.03 2.35 1re9A1 PRO 311 HG3 0.37 0.02 -0.04 -0.04 2.03 2.34 1re9A1 PRO 311 HD2 0.06 0.26 0.13 -0.04 3.68 4.10 1re9A1 PRO 311 HD3 0.10 0.22 -0.29 -0.04 3.65 3.64 1re9A1 GLN 312 H 0.00 0.18 0.33 -0.55 8.47 8.43 1re9A1 GLN 312 HA 0.03 -0.01 0.36 -0.75 4.36 3.99 1re9A1 GLN 312 HB2 -0.09 0.07 0.18 -0.04 2.15 2.26 1re9A1 GLN 312 HB3 -0.09 0.12 0.09 -0.04 2.02 2.10 1re9A1 GLN 312 HG2 -0.11 -0.04 0.05 -0.04 2.40 2.26 1re9A1 GLN 312 HG3 -0.09 -0.03 0.10 -0.04 2.39 2.33 1re9A1 GLN 312 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.93 1re9A1 GLN 312 HE22 -0.32 -0.05 0.01 -0.04 7.69 7.28 1re9A1 MET 313 H -0.20 0.43 -0.18 -0.55 8.47 7.97 1re9A1 MET 313 HA -0.20 -0.04 0.20 -0.75 4.52 3.73 1re9A1 MET 313 HB2 -0.43 -0.01 -0.24 -0.04 2.15 1.43 1re9A1 MET 313 HB3 -0.47 -0.03 -0.14 -0.04 2.03 1.35 1re9A1 MET 313 HG2 -0.23 -0.01 -0.33 -0.04 2.63 2.01 1re9A1 MET 313 HG3 -0.32 0.32 -0.28 -0.04 2.56 2.23 1re9A1 MET 313 HE3 -1.04 0.01 -0.13 -0.04 2.10 0.90 1re9A1 LEU 314 H -0.07 0.46 -0.45 -0.55 8.37 7.76 1re9A1 LEU 314 HA -0.05 0.13 0.21 -0.75 4.35 3.89 1re9A1 LEU 314 HB2 0.00 0.12 -0.05 -0.04 1.64 1.68 1re9A1 LEU 314 HB3 -0.01 0.04 -0.14 -0.04 1.64 1.49 1re9A1 LEU 314 HG 0.08 -0.09 -0.10 -0.04 1.64 1.49 1re9A1 LEU 314 HD13 0.06 0.06 -0.02 -0.04 0.93 0.99 1re9A1 LEU 314 HD23 0.08 0.02 -0.23 -0.04 0.89 0.72 1re9A1 SER 315 H -0.03 0.36 -0.21 -0.55 8.46 8.02 1re9A1 SER 315 HA -0.03 -0.09 0.25 -0.75 4.49 3.86 1re9A1 SER 315 HB2 -0.01 -0.10 0.05 -0.04 3.95 3.84 1re9A1 SER 315 HB3 -0.03 -0.01 -0.05 -0.04 3.93 3.79 1re9A1 GLY 316 H -0.03 0.19 -0.13 -0.55 8.43 7.91 1re9A1 GLY 316 HA2 -0.01 0.25 0.49 -0.51 4.01 4.23 1re9A1 GLY 316 HA3 -0.01 0.03 0.41 -0.51 4.01 3.93 1re9A1 LEU 317 H -0.06 0.16 -0.42 -0.55 8.37 7.51 1re9A1 LEU 317 HA -0.07 0.21 0.69 -0.75 4.35 4.43 1re9A1 LEU 317 HB2 -0.05 0.01 0.01 -0.04 1.64 1.58 1re9A1 LEU 317 HB3 -0.05 -0.08 0.06 -0.04 1.64 1.52 1re9A1 LEU 317 HG -0.11 0.10 0.01 -0.04 1.64 1.60 1re9A1 LEU 317 HD13 -0.10 -0.03 -0.08 -0.04 0.93 0.68 1re9A1 LEU 317 HD23 -0.16 0.04 -0.07 -0.04 0.89 0.66 1re9A1 ASP 318 H -0.04 0.26 -0.31 -0.55 8.40 7.77 1re9A1 ASP 318 HA -0.03 0.06 0.55 -0.75 4.63 4.45 1re9A1 ASP 318 HB2 -0.04 0.13 0.21 -0.04 2.71 2.97 1re9A1 ASP 318 HB3 -0.03 0.13 0.26 -0.04 2.70 3.02 1re9A1 GLU 319 H -0.03 0.22 0.28 -0.55 8.60 8.53 1re9A1 GLU 319 HA -0.02 0.38 0.37 -0.75 4.29 4.27 1re9A1 GLU 319 HB2 -0.02 -0.05 0.04 -0.04 2.09 2.03 1re9A1 GLU 319 HB3 -0.02 0.02 0.18 -0.04 1.99 2.14 1re9A1 GLU 319 HG2 -0.02 -0.00 0.07 -0.04 2.34 2.35 1re9A1 GLU 319 HG3 -0.02 0.05 0.19 -0.04 2.34 2.52 1re9A1 ARG 320 H -0.03 0.00 -0.39 -0.55 8.46 7.49 1re9A1 ARG 320 HA -0.02 0.14 0.54 -0.75 4.34 4.24 1re9A1 ARG 320 HB2 -0.03 -0.07 0.01 -0.04 1.90 1.76 1re9A1 ARG 320 HB3 -0.02 0.01 0.07 -0.04 1.80 1.81 1re9A1 ARG 320 HG2 -0.02 0.04 -0.00 -0.04 1.67 1.64 1re9A1 ARG 320 HG3 -0.03 -0.02 0.00 -0.04 1.67 1.58 1re9A1 ARG 320 HD2 -0.04 -0.08 0.01 -0.04 3.22 3.07 1re9A1 ARG 320 HD3 -0.03 -0.01 0.01 -0.04 3.22 3.14 1re9A1 GLU 321 H -0.02 0.45 -0.28 -0.55 8.60 8.21 1re9A1 GLU 321 HA -0.01 0.20 1.03 -0.75 4.29 4.75 1re9A1 GLU 321 HB2 -0.02 -0.03 0.08 -0.04 2.09 2.08 1re9A1 GLU 321 HB3 -0.02 -0.18 -0.07 -0.04 1.99 1.68 1re9A1 GLU 321 HG2 -0.03 -0.01 0.14 -0.04 2.34 2.41 1re9A1 GLU 321 HG3 -0.02 0.14 -0.12 -0.04 2.34 2.29 1re9A1 ASN 322 H -0.02 0.43 0.05 -0.55 8.53 8.45 1re9A1 ASN 322 HA -0.01 0.13 0.77 -0.75 4.76 4.90 1re9A1 ASN 322 HB2 -0.02 0.08 0.04 -0.04 2.88 2.94 1re9A1 ASN 322 HB3 -0.01 0.04 -0.01 -0.04 2.79 2.77 1re9A1 ASN 322 HD21 -0.00 0.25 0.18 -0.04 7.03 7.41 1re9A1 ASN 322 HD22 -0.02 0.16 0.06 -0.04 7.74 7.90 1re9A1 ALA 323 H 0.00 0.10 0.03 -0.55 8.40 7.98 1re9A1 ALA 323 HA -0.00 0.03 0.47 -0.75 4.34 4.08 1re9A1 ALA 323 HB3 0.00 -0.01 0.07 -0.04 1.41 1.44 1re9A1 CYS 324 H -0.00 0.05 0.19 -0.55 8.50 8.19 1re9A1 CYS 324 HA 0.00 -0.03 0.41 -0.75 4.58 4.21 1re9A1 PRO 325 HA -0.03 0.19 0.11 -0.51 4.44 4.20 1re9A1 PRO 325 HB2 -0.05 0.01 -0.00 -0.04 2.28 2.19 1re9A1 PRO 325 HB3 -0.03 0.12 -0.15 -0.04 2.02 1.92 1re9A1 PRO 325 HG2 -0.02 -0.08 0.07 -0.04 2.03 1.96 1re9A1 PRO 325 HG3 -0.02 0.02 0.07 -0.04 2.03 2.05 1re9A1 PRO 325 HD2 -0.01 -0.07 0.21 -0.04 3.68 3.77 1re9A1 PRO 325 HD3 -0.01 0.23 0.12 -0.04 3.65 3.95 1re9A1 MET 326 H -0.01 -0.02 -0.29 -0.55 8.47 7.61 1re9A1 MET 326 HA -0.11 0.21 0.65 -0.75 4.52 4.51 1re9A1 MET 326 HB2 0.00 -0.07 0.01 -0.04 2.15 2.06 1re9A1 MET 326 HB3 -0.01 -0.02 0.08 -0.04 2.03 2.04 1re9A1 MET 326 HG2 -0.01 -0.04 -0.02 -0.04 2.63 2.53 1re9A1 MET 326 HG3 -0.00 -0.03 -0.02 -0.04 2.56 2.46 1re9A1 MET 326 HE3 -0.07 0.02 -0.15 -0.04 2.10 1.87 1re9A1 HIS 327 H 0.07 0.43 -0.26 -0.55 8.41 8.10 1re9A1 HIS 327 HA -0.04 0.03 0.68 -0.75 4.63 4.55 1re9A1 HIS 327 HB2 -0.01 -0.11 0.04 -0.04 3.26 3.13 1re9A1 HIS 327 HB3 -0.02 0.14 0.07 -0.04 3.20 3.35 1re9A1 HIS 327 HD2 0.04 -0.00 0.04 -0.04 6.97 7.00 1re9A1 HIS 327 HE1 0.02 -0.07 -0.07 -0.04 7.75 7.59 1re9A1 VAL 328 H -0.36 0.13 0.13 -0.55 8.24 7.59 1re9A1 VAL 328 HA -0.28 0.21 0.79 -0.75 4.13 4.10 1re9A1 VAL 328 HB -0.50 -0.05 0.14 -0.04 2.12 1.67 1re9A1 VAL 328 HG13 -0.41 -0.02 -0.21 -0.04 0.97 0.28 1re9A1 VAL 328 HG23 -0.79 0.05 -0.07 -0.04 0.95 0.10 1re9A1 ASP 329 H -0.12 0.35 0.03 -0.55 8.40 8.11 1re9A1 ASP 329 HA -0.11 0.11 0.73 -0.75 4.63 4.60 1re9A1 ASP 329 HB2 -0.04 0.09 -0.15 -0.04 2.71 2.58 1re9A1 ASP 329 HB3 0.01 0.05 0.10 -0.04 2.70 2.82 1re9A1 PHE 330 H -0.09 0.22 0.02 -0.55 8.34 7.93 1re9A1 PHE 330 HA 0.04 0.14 0.39 -0.75 4.62 4.44 1re9A1 PHE 330 HB2 0.05 -0.01 0.02 -0.04 3.15 3.18 1re9A1 PHE 330 HB3 0.06 0.05 0.02 -0.04 3.06 3.14 1re9A1 PHE 330 HD2 0.08 0.00 -0.09 -0.04 7.28 7.23 1re9A1 PHE 330 HE2 0.14 0.10 -0.05 -0.04 7.38 7.53 1re9A1 PHE 330 HZ 0.29 0.04 -0.08 -0.04 7.32 7.53 1re9A1 SER 331 H 0.10 -0.01 -0.44 -0.55 8.46 7.57 1re9A1 SER 331 HA 0.08 0.19 0.66 -0.75 4.49 4.67 1re9A1 SER 331 HB2 0.05 -0.03 -0.04 -0.04 3.95 3.89 1re9A1 SER 331 HB3 0.05 0.00 0.09 -0.04 3.93 4.03 1re9A1 ARG 332 H 0.08 0.53 -0.37 -0.55 8.46 8.15 1re9A1 ARG 332 HA 0.04 -0.05 0.38 -0.75 4.34 3.96 1re9A1 ARG 332 HB2 0.03 -0.01 0.15 -0.04 1.90 2.04 1re9A1 ARG 332 HB3 0.05 -0.01 0.05 -0.04 1.80 1.85 1re9A1 ARG 332 HG2 0.03 0.08 -0.35 -0.04 1.67 1.39 1re9A1 ARG 332 HG3 0.03 -0.05 0.03 -0.04 1.67 1.63 1re9A1 ARG 332 HD2 0.02 -0.07 -0.03 -0.04 3.22 3.09 1re9A1 ARG 332 HD3 0.01 0.04 -0.05 -0.04 3.22 3.18 1re9A1 GLN 333 H 0.03 0.11 0.19 -0.55 8.47 8.25 1re9A1 GLN 333 HA 0.03 0.13 0.83 -0.75 4.36 4.59 1re9A1 GLN 333 HB2 0.02 -0.01 0.07 -0.04 2.15 2.19 1re9A1 GLN 333 HB3 0.02 -0.06 0.09 -0.04 2.02 2.03 1re9A1 GLN 333 HG2 0.03 0.03 -0.03 -0.04 2.40 2.39 1re9A1 GLN 333 HG3 0.03 0.10 -0.00 -0.04 2.39 2.48 1re9A1 GLN 333 HE21 0.01 -0.03 0.00 -0.04 6.97 6.92 1re9A1 GLN 333 HE22 0.02 -0.02 0.02 -0.04 7.69 7.67 1re9A1 LYS 334 H 0.02 0.11 0.12 -0.55 8.42 8.12 1re9A1 LYS 334 HA 0.01 0.01 0.28 -0.75 4.32 3.86 1re9A1 LYS 334 HB2 0.01 0.18 0.05 -0.04 1.87 2.07 1re9A1 LYS 334 HB3 0.00 0.02 0.13 -0.04 1.79 1.90 1re9A1 LYS 334 HG2 0.01 -0.02 0.02 -0.04 1.46 1.43 1re9A1 LYS 334 HG3 0.01 -0.06 -0.16 -0.04 1.46 1.21 1re9A1 LYS 334 HD2 0.00 0.03 0.01 -0.04 1.69 1.70 1re9A1 LYS 334 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 1re9A1 LYS 334 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.88 1re9A1 LYS 334 HE3 0.00 0.07 -0.02 -0.04 2.99 3.00 1re9A1 VAL 335 H 0.02 0.04 -0.19 -0.55 8.24 7.57 1re9A1 VAL 335 HA 0.02 0.14 0.48 -0.75 4.13 4.01 1re9A1 VAL 335 HB 0.04 -0.09 0.06 -0.04 2.12 2.10 1re9A1 VAL 335 HG13 0.11 -0.01 -0.28 -0.04 0.97 0.76 1re9A1 VAL 335 HG23 0.05 0.01 -0.15 -0.04 0.95 0.81 1re9A1 SER 336 H 0.00 0.32 0.24 -0.55 8.46 8.47 1re9A1 SER 336 HA -0.11 0.13 0.98 -0.75 4.49 4.73 1re9A1 SER 336 HB2 -0.05 -0.08 0.00 -0.04 3.95 3.78 1re9A1 SER 336 HB3 -0.03 0.02 -0.13 -0.04 3.93 3.74 1re9A1 HIS 337 H -0.26 0.35 0.19 -0.55 8.41 8.15 1re9A1 HIS 337 HA -0.06 0.07 0.44 -0.75 4.63 4.33 1re9A1 HIS 337 HB2 -0.10 -0.05 0.15 -0.04 3.26 3.22 1re9A1 HIS 337 HB3 -0.07 0.25 -0.18 -0.04 3.20 3.15 1re9A1 HIS 337 HD2 -0.03 0.11 -0.27 -0.04 6.97 6.73 1re9A1 HIS 337 HE1 0.08 -0.03 -0.10 -0.04 7.75 7.65 1re9A1 THR 338 H 0.06 0.22 0.08 -0.55 8.28 8.09 1re9A1 THR 338 HA 0.08 0.28 0.72 -0.75 4.39 4.72 1re9A1 THR 338 HB 0.03 -0.02 0.06 -0.04 4.32 4.34 1re9A1 THR 338 HG23 -0.05 -0.00 -0.17 -0.04 1.22 0.96 1re9A1 THR 339 H 0.14 0.16 -0.05 -0.55 8.28 7.99 1re9A1 THR 339 HA -0.22 0.02 0.43 -0.75 4.39 3.86 1re9A1 THR 339 HB -0.77 -0.04 -0.01 -0.04 4.32 3.46 1re9A1 THR 339 HG23 -0.69 -0.03 -0.02 -0.04 1.22 0.44 1re9A1 PHE 340 H 0.05 0.11 -0.29 -0.55 8.34 7.67 1re9A1 PHE 340 HA -0.06 0.16 0.68 -0.75 4.62 4.65 1re9A1 PHE 340 HB2 0.00 0.06 -0.01 -0.04 3.15 3.17 1re9A1 PHE 340 HB3 -0.05 -0.09 0.17 -0.04 3.06 3.05 1re9A1 PHE 340 HD2 -0.01 0.02 -0.05 -0.04 7.28 7.20 1re9A1 PHE 340 HE2 -0.09 0.02 -0.09 -0.04 7.38 7.19 1re9A1 PHE 340 HZ -0.15 0.02 -0.09 -0.04 7.32 7.05 1re9A1 GLY 341 H -0.01 0.47 -0.52 -0.55 8.43 7.83 1re9A1 GLY 341 HA2 -0.17 0.10 0.29 -0.51 4.01 3.71 1re9A1 GLY 341 HA3 -0.11 0.08 0.51 -0.51 4.01 3.98 1re9A1 HIS 342 H -0.18 0.32 0.09 -0.55 8.41 8.09 1re9A1 HIS 342 HA -0.00 0.10 0.67 -0.75 4.63 4.64 1re9A1 HIS 342 HB2 0.01 0.06 -0.36 -0.04 3.26 2.93 1re9A1 HIS 342 HB3 0.06 0.01 -0.10 -0.04 3.20 3.13 1re9A1 HIS 342 HD2 0.16 0.12 -0.10 -0.04 6.97 7.11 1re9A1 HIS 342 HE1 0.04 0.01 -0.00 -0.04 7.75 7.75 1re9A1 GLY 343 H -0.51 0.14 0.11 -0.55 8.43 7.62 1re9A1 GLY 343 HA2 -0.16 0.05 0.30 -0.51 4.01 3.69 1re9A1 GLY 343 HA3 0.02 0.29 0.51 -0.51 4.01 4.32 1re9A1 SER 344 H 0.06 0.29 0.22 -0.55 8.46 8.49 1re9A1 SER 344 HA -0.09 0.05 0.27 -0.75 4.49 3.96 1re9A1 SER 344 HB2 -0.27 -0.03 0.09 -0.04 3.95 3.69 1re9A1 SER 344 HB3 -0.13 -0.02 0.17 -0.04 3.93 3.92 1re9A1 HIS 345 H 0.12 0.15 -0.37 -0.55 8.41 7.76 1re9A1 HIS 345 HA -0.00 0.18 0.70 -0.75 4.63 4.75 1re9A1 HIS 345 HB2 -0.01 0.03 -0.02 -0.04 3.26 3.22 1re9A1 HIS 345 HB3 0.01 -0.03 0.08 -0.04 3.20 3.22 1re9A1 HIS 345 HD2 0.04 -0.12 -0.17 -0.04 6.97 6.68 1re9A1 HIS 345 HE1 0.03 -0.03 0.13 -0.04 7.75 7.83 1re9A1 LEU 346 H -0.01 0.41 -0.42 -0.55 8.37 7.80 1re9A1 LEU 346 HA 0.01 0.03 0.18 -0.75 4.35 3.82 1re9A1 LEU 346 HB2 -0.04 -0.04 -0.06 -0.04 1.64 1.46 1re9A1 LEU 346 HB3 -0.03 0.00 -0.03 -0.04 1.64 1.54 1re9A1 LEU 346 HG -0.04 0.08 -0.28 -0.04 1.64 1.36 1re9A1 LEU 346 HD13 0.06 0.02 -0.24 -0.04 0.93 0.73 1re9A1 LEU 346 HD23 -0.02 -0.03 -0.07 -0.04 0.89 0.73 1re9A1 CYS 347 H 0.05 0.65 0.26 -0.55 8.50 8.91 1re9A1 CYS 347 HA 0.02 0.03 0.37 -0.75 4.58 4.25 1re9A1 CYS 347 HB2 0.14 0.14 0.20 -0.04 2.97 3.41 1re9A1 CYS 347 HB3 -0.08 -0.07 0.17 -0.04 2.97 2.95 1re9A1 LEU 348 H -0.00 0.17 0.16 -0.55 8.37 8.15 1re9A1 LEU 348 HA -0.06 0.16 0.69 -0.75 4.35 4.39 1re9A1 LEU 348 HB2 0.01 -0.02 0.03 -0.04 1.64 1.62 1re9A1 LEU 348 HB3 0.00 -0.03 -0.10 -0.04 1.64 1.47 1re9A1 LEU 348 HG 0.01 0.10 0.02 -0.04 1.64 1.73 1re9A1 LEU 348 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.85 1re9A1 LEU 348 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.85 1re9A1 GLY 349 H -0.05 0.09 -0.13 -0.55 8.43 7.80 1re9A1 GLY 349 HA2 -0.04 0.30 0.47 -0.51 4.01 4.22 1re9A1 GLY 349 HA3 -0.03 0.08 0.24 -0.51 4.01 3.78 1re9A1 GLN 350 H -0.40 0.36 -0.64 -0.55 8.47 7.25 1re9A1 GLN 350 HA -0.81 0.04 0.09 -0.75 4.36 2.92 1re9A1 GLN 350 HB2 -1.70 -0.01 -0.00 -0.04 2.15 0.39 1re9A1 GLN 350 HB3 -1.16 0.03 0.02 -0.04 2.02 0.87 1re9A1 GLN 350 HG2 -0.68 0.22 -0.00 -0.04 2.40 1.90 1re9A1 GLN 350 HG3 -1.29 -0.06 -0.15 -0.04 2.39 0.85 1re9A1 GLN 350 HE21 -0.12 -0.06 -0.09 -0.04 6.97 6.66 1re9A1 GLN 350 HE22 -0.26 0.37 -0.05 -0.04 7.69 7.71 1re9A1 HIS 351 H -0.47 0.20 -0.25 -0.55 8.41 7.35 1re9A1 HIS 351 HA -0.09 0.10 0.50 -0.75 4.63 4.38 1re9A1 HIS 351 HB2 -0.06 0.05 -0.00 -0.04 3.26 3.21 1re9A1 HIS 351 HB3 -0.04 0.02 0.03 -0.04 3.20 3.17 1re9A1 HIS 351 HD2 -0.06 0.01 0.10 -0.04 6.97 6.97 1re9A1 HIS 351 HE1 -0.06 0.03 -0.03 -0.04 7.75 7.65 1re9A1 LEU 352 H -0.00 0.18 -0.20 -0.55 8.37 7.81 1re9A1 LEU 352 HA 0.03 0.04 0.50 -0.75 4.35 4.17 1re9A1 LEU 352 HB2 0.01 0.09 0.08 -0.04 1.64 1.78 1re9A1 LEU 352 HB3 -0.01 0.09 0.15 -0.04 1.64 1.84 1re9A1 LEU 352 HG -0.01 -0.02 -0.21 -0.04 1.64 1.36 1re9A1 LEU 352 HD13 -0.01 -0.02 0.00 -0.04 0.93 0.87 1re9A1 LEU 352 HD23 0.01 0.01 -0.01 -0.04 0.89 0.87 1re9A1 ALA 353 H -0.05 0.67 -0.08 -0.55 8.40 8.39 1re9A1 ALA 353 HA 0.07 0.04 0.39 -0.75 4.34 4.08 1re9A1 ALA 353 HB3 0.09 0.02 0.01 -0.04 1.41 1.48 1re9A1 ARG 354 H -0.00 0.61 -0.14 -0.55 8.46 8.38 1re9A1 ARG 354 HA 0.12 0.02 0.41 -0.75 4.34 4.14 1re9A1 ARG 354 HB2 0.06 0.08 0.12 -0.04 1.90 2.11 1re9A1 ARG 354 HB3 0.08 -0.05 0.00 -0.04 1.80 1.80 1re9A1 ARG 354 HG2 0.15 -0.03 -0.02 -0.04 1.67 1.73 1re9A1 ARG 354 HG3 0.03 0.16 0.06 -0.04 1.67 1.88 1re9A1 ARG 354 HD2 0.07 -0.01 -0.03 -0.04 3.22 3.20 1re9A1 ARG 354 HD3 0.10 -0.01 -0.03 -0.04 3.22 3.24 1re9A1 ARG 355 H 0.07 0.47 -0.28 -0.55 8.46 8.16 1re9A1 ARG 355 HA 0.09 -0.00 0.51 -0.75 4.34 4.18 1re9A1 ARG 355 HB2 0.06 0.05 0.12 -0.04 1.90 2.09 1re9A1 ARG 355 HB3 0.07 0.11 0.14 -0.04 1.80 2.07 1re9A1 ARG 355 HG2 0.06 0.00 -0.02 -0.04 1.67 1.67 1re9A1 ARG 355 HG3 0.10 -0.03 -0.13 -0.04 1.67 1.58 1re9A1 ARG 355 HD2 0.07 -0.01 0.01 -0.04 3.22 3.24 1re9A1 ARG 355 HD3 0.08 -0.04 0.08 -0.04 3.22 3.29 1re9A1 GLU 356 H 0.11 0.63 -0.09 -0.55 8.60 8.70 1re9A1 GLU 356 HA 0.35 -0.01 0.41 -0.75 4.29 4.30 1re9A1 GLU 356 HB2 0.15 0.13 0.17 -0.04 2.09 2.50 1re9A1 GLU 356 HB3 0.29 -0.04 -0.01 -0.04 1.99 2.20 1re9A1 GLU 356 HG2 -0.23 -0.06 -0.00 -0.04 2.34 2.01 1re9A1 GLU 356 HG3 -0.01 0.21 0.04 -0.04 2.34 2.54 1re9A1 ILE 357 H 0.20 0.52 -0.20 -0.55 8.25 8.21 1re9A1 ILE 357 HA 0.26 0.03 0.41 -0.75 4.18 4.12 1re9A1 ILE 357 HB 0.18 0.06 0.15 -0.04 1.89 2.24 1re9A1 ILE 357 HG12 0.50 -0.03 -0.06 -0.04 1.49 1.86 1re9A1 ILE 357 HG13 0.26 0.05 0.01 -0.04 1.21 1.49 1re9A1 ILE 357 HG23 0.26 -0.01 -0.11 -0.04 0.93 1.02 1re9A1 ILE 357 HD13 0.03 -0.02 -0.19 -0.04 0.88 0.66 1re9A1 ILE 358 H 0.14 0.65 -0.07 -0.55 8.25 8.41 1re9A1 ILE 358 HA 0.08 0.03 0.32 -0.75 4.18 3.85 1re9A1 ILE 358 HB 0.09 0.10 0.17 -0.04 1.89 2.21 1re9A1 ILE 358 HG12 0.05 -0.03 -0.11 -0.04 1.49 1.36 1re9A1 ILE 358 HG13 0.09 -0.00 0.04 -0.04 1.21 1.29 1re9A1 ILE 358 HG23 0.05 -0.02 -0.13 -0.04 0.93 0.80 1re9A1 ILE 358 HD13 0.06 -0.01 -0.02 -0.04 0.88 0.87 1re9A1 VAL 359 H 0.15 0.65 -0.11 -0.55 8.24 8.38 1re9A1 VAL 359 HA 0.09 0.00 0.46 -0.75 4.13 3.93 1re9A1 VAL 359 HB 0.24 0.16 0.10 -0.04 2.12 2.58 1re9A1 VAL 359 HG13 0.14 -0.01 -0.17 -0.04 0.97 0.88 1re9A1 VAL 359 HG23 0.12 -0.01 0.01 -0.04 0.95 1.03 1re9A1 THR 360 H 0.17 0.49 -0.31 -0.55 8.28 8.08 1re9A1 THR 360 HA 0.04 -0.01 0.33 -0.75 4.39 3.99 1re9A1 THR 360 HB 0.14 0.11 0.15 -0.04 4.32 4.69 1re9A1 THR 360 HG23 -0.09 -0.02 -0.16 -0.04 1.22 0.91 1re9A1 LEU 361 H 0.08 0.60 -0.10 -0.55 8.37 8.40 1re9A1 LEU 361 HA 0.03 0.01 0.38 -0.75 4.35 4.02 1re9A1 LEU 361 HB2 0.04 0.07 0.13 -0.04 1.64 1.85 1re9A1 LEU 361 HB3 0.03 -0.03 -0.02 -0.04 1.64 1.58 1re9A1 LEU 361 HG 0.06 0.18 0.06 -0.04 1.64 1.89 1re9A1 LEU 361 HD13 0.02 -0.03 -0.09 -0.04 0.93 0.79 1re9A1 LEU 361 HD23 -0.00 -0.02 -0.06 -0.04 0.89 0.77 1re9A1 LYS 362 H 0.06 0.55 -0.16 -0.55 8.42 8.32 1re9A1 LYS 362 HA 0.04 0.06 0.34 -0.75 4.32 4.01 1re9A1 LYS 362 HB2 0.04 0.01 0.11 -0.04 1.87 1.99 1re9A1 LYS 362 HB3 0.05 0.03 0.12 -0.04 1.79 1.94 1re9A1 LYS 362 HG2 0.03 -0.05 -0.03 -0.04 1.46 1.37 1re9A1 LYS 362 HG3 0.02 -0.00 -0.12 -0.04 1.46 1.32 1re9A1 LYS 362 HD2 0.03 0.02 0.03 -0.04 1.69 1.72 1re9A1 LYS 362 HD3 0.02 -0.04 0.01 -0.04 1.68 1.64 1re9A1 LYS 362 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.95 1re9A1 LYS 362 HE3 0.02 0.07 0.01 -0.04 2.99 3.06 1re9A1 GLU 363 H 0.05 0.65 -0.09 -0.55 8.60 8.67 1re9A1 GLU 363 HA -0.01 0.03 0.44 -0.75 4.29 4.00 1re9A1 GLU 363 HB2 0.02 0.07 0.03 -0.04 2.09 2.17 1re9A1 GLU 363 HB3 -0.01 -0.05 -0.02 -0.04 1.99 1.88 1re9A1 GLU 363 HG2 0.05 0.12 0.11 -0.04 2.34 2.57 1re9A1 GLU 363 HG3 0.04 -0.05 0.01 -0.04 2.34 2.30 1re9A1 TRP 364 H 0.13 0.65 -0.17 -0.55 7.97 8.03 1re9A1 TRP 364 HA -0.24 0.00 0.45 -0.75 4.62 4.08 1re9A1 TRP 364 HB2 -0.33 -0.01 0.07 -0.04 3.23 2.91 1re9A1 TRP 364 HB3 -0.20 0.04 0.06 -0.04 3.23 3.08 1re9A1 TRP 364 HD1 -0.24 0.11 -0.38 -0.04 7.22 6.68 1re9A1 TRP 364 HE1 -1.50 0.04 -0.17 -0.04 10.20 8.53 1re9A1 TRP 364 HE3 -0.59 0.01 -0.06 -0.04 7.59 6.91 1re9A1 TRP 364 HZ2 -0.87 -0.01 -0.18 -0.04 7.44 6.34 1re9A1 TRP 364 HZ3 -0.18 -0.03 -0.11 -0.04 7.13 6.76 1re9A1 TRP 364 HH2 -0.02 -0.06 -0.16 -0.04 7.19 6.90 1re9A1 LEU 365 H 0.16 0.55 -0.11 -0.55 8.37 8.42 1re9A1 LEU 365 HA 0.17 0.14 0.14 -0.75 4.35 4.05 1re9A1 LEU 365 HB2 0.09 0.09 0.04 -0.04 1.64 1.82 1re9A1 LEU 365 HB3 0.09 -0.04 -0.02 -0.04 1.64 1.63 1re9A1 LEU 365 HG 0.20 -0.01 0.05 -0.04 1.64 1.84 1re9A1 LEU 365 HD13 0.10 -0.02 -0.05 -0.04 0.93 0.92 1re9A1 LEU 365 HD23 0.29 0.01 -0.00 -0.04 0.89 1.15 1re9A1 THR 366 H -0.00 0.37 -0.43 -0.55 8.28 7.67 1re9A1 THR 366 HA -0.02 -0.00 0.44 -0.75 4.39 4.06 1re9A1 THR 366 HB -0.05 0.10 0.11 -0.04 4.32 4.44 1re9A1 THR 366 HG23 -0.04 -0.03 -0.16 -0.04 1.22 0.96 1re9A1 ARG 367 H -0.19 0.32 -0.30 -0.55 8.46 7.73 1re9A1 ARG 367 HA -0.14 0.18 0.76 -0.75 4.34 4.38 1re9A1 ARG 367 HB2 -0.39 0.07 0.12 -0.04 1.90 1.66 1re9A1 ARG 367 HB3 -0.28 -0.09 0.02 -0.04 1.80 1.41 1re9A1 ARG 367 HG2 -0.12 0.08 0.08 -0.04 1.67 1.67 1re9A1 ARG 367 HG3 -0.13 -0.04 -0.05 -0.04 1.67 1.41 1re9A1 ARG 367 HD2 -0.18 0.04 0.01 -0.04 3.22 3.05 1re9A1 ARG 367 HD3 -0.16 -0.08 -0.02 -0.04 3.22 2.92 1re9A1 ILE 368 H -0.38 0.67 -0.10 -0.55 8.25 7.89 1re9A1 ILE 368 HA -0.34 0.10 0.70 -0.75 4.18 3.89 1re9A1 ILE 368 HB -1.38 0.04 0.06 -0.04 1.89 0.58 1re9A1 ILE 368 HG12 -0.86 0.05 -0.19 -0.04 1.49 0.45 1re9A1 ILE 368 HG13 -0.87 -0.07 -0.37 -0.04 1.21 -0.14 1re9A1 ILE 368 HG23 -1.08 -0.03 -0.18 -0.04 0.93 -0.40 1re9A1 ILE 368 HD13 -1.91 -0.02 -0.13 -0.04 0.88 -1.22 1re9A1 PRO 369 HA 0.12 0.04 0.48 -0.51 4.44 4.57 1re9A1 PRO 369 HB2 0.02 -0.10 -0.09 -0.04 2.28 2.07 1re9A1 PRO 369 HB3 0.02 0.11 0.08 -0.04 2.02 2.20 1re9A1 PRO 369 HG2 0.01 -0.01 0.06 -0.04 2.03 2.04 1re9A1 PRO 369 HG3 -0.01 0.04 0.02 -0.04 2.03 2.04 1re9A1 PRO 369 HD2 -0.08 0.17 0.00 -0.04 3.68 3.74 1re9A1 PRO 369 HD3 -0.08 0.19 -0.52 -0.04 3.65 3.20 1re9A1 ASP 370 H 0.07 0.19 -0.26 -0.55 8.40 7.85 1re9A1 ASP 370 HA -0.05 0.18 0.96 -0.75 4.63 4.97 1re9A1 ASP 370 HB2 0.02 0.00 -0.03 -0.04 2.71 2.67 1re9A1 ASP 370 HB3 0.08 -0.02 0.09 -0.04 2.70 2.81 1re9A1 PHE 371 H -0.34 0.37 0.18 -0.55 8.34 8.00 1re9A1 PHE 371 HA 0.27 0.15 0.68 -0.75 4.62 4.96 1re9A1 PHE 371 HB2 0.36 -0.03 0.01 -0.04 3.15 3.44 1re9A1 PHE 371 HB3 0.15 0.08 -0.24 -0.04 3.06 3.00 1re9A1 PHE 371 HD2 0.07 0.04 -0.45 -0.04 7.28 6.91 1re9A1 PHE 371 HE2 -0.06 0.05 -0.16 -0.04 7.38 7.17 1re9A1 PHE 371 HZ -0.25 -0.07 -0.16 -0.04 7.32 6.80 1re9A1 SER 372 H 0.36 0.59 0.37 -0.55 8.46 9.24 1re9A1 SER 372 HA 0.01 0.32 0.90 -0.75 4.49 4.97 1re9A1 SER 372 HB2 0.10 -0.03 -0.03 -0.04 3.95 3.94 1re9A1 SER 372 HB3 0.04 0.03 0.12 -0.04 3.93 4.08 1re9A1 ILE 373 H 0.04 0.18 0.12 -0.55 8.25 8.04 1re9A1 ILE 373 HA 0.09 0.17 0.80 -0.75 4.18 4.48 1re9A1 ILE 373 HB 0.02 -0.04 0.08 -0.04 1.89 1.92 1re9A1 ILE 373 HG12 0.01 -0.00 -0.01 -0.04 1.49 1.45 1re9A1 ILE 373 HG13 0.01 -0.00 0.03 -0.04 1.21 1.20 1re9A1 ILE 373 HG23 0.03 0.06 -0.01 -0.04 0.93 0.97 1re9A1 ILE 373 HD13 0.03 0.00 -0.00 -0.04 0.88 0.86 1re9A1 ALA 374 H 0.07 0.57 0.16 -0.55 8.40 8.66 1re9A1 ALA 374 HA 0.04 0.07 0.37 -0.75 4.34 4.06 1re9A1 ALA 374 HB3 0.03 -0.02 -0.02 -0.04 1.41 1.35 1re9A1 PRO 375 HA 0.01 0.02 0.51 -0.51 4.44 4.47 1re9A1 PRO 375 HB2 0.00 -0.01 0.08 -0.04 2.28 2.31 1re9A1 PRO 375 HB3 0.01 -0.00 0.09 -0.04 2.02 2.07 1re9A1 PRO 375 HG2 0.01 0.00 0.08 -0.04 2.03 2.08 1re9A1 PRO 375 HG3 0.02 0.08 0.09 -0.04 2.03 2.18 1re9A1 PRO 375 HD2 0.01 0.05 0.18 -0.04 3.68 3.88 1re9A1 PRO 375 HD3 0.03 0.19 0.18 -0.04 3.65 4.01 1re9A1 GLY 376 H 0.01 0.14 0.16 -0.55 8.43 8.19 1re9A1 GLY 376 HA2 0.01 -0.03 0.33 -0.51 4.01 3.81 1re9A1 GLY 376 HA3 0.01 0.09 0.50 -0.51 4.01 4.09 1re9A1 ALA 377 H 0.01 0.48 -0.40 -0.55 8.40 7.95 1re9A1 ALA 377 HA 0.01 -0.00 0.32 -0.75 4.34 3.91 1re9A1 ALA 377 HB3 0.02 0.00 -0.00 -0.04 1.41 1.39 1re9A1 GLN 378 H 0.01 0.14 0.16 -0.55 8.47 8.23 1re9A1 GLN 378 HA 0.00 0.18 0.94 -0.75 4.36 4.73 1re9A1 GLN 378 HB2 0.00 -0.01 0.13 -0.04 2.15 2.23 1re9A1 GLN 378 HB3 -0.00 -0.03 0.02 -0.04 2.02 1.97 1re9A1 GLN 378 HG2 -0.00 -0.04 0.01 -0.04 2.40 2.33 1re9A1 GLN 378 HG3 -0.01 0.05 0.09 -0.04 2.39 2.48 1re9A1 GLN 378 HE21 0.00 -0.03 -0.01 -0.04 6.97 6.90 1re9A1 GLN 378 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.65 1re9A1 ILE 379 H -0.00 0.19 0.07 -0.55 8.25 7.95 1re9A1 ILE 379 HA 0.02 0.07 0.64 -0.75 4.18 4.15 1re9A1 ILE 379 HB -0.02 0.01 0.12 -0.04 1.89 1.96 1re9A1 ILE 379 HG12 0.01 0.04 0.03 -0.04 1.49 1.53 1re9A1 ILE 379 HG13 0.03 0.01 0.04 -0.04 1.21 1.25 1re9A1 ILE 379 HG23 0.08 0.03 -0.03 -0.04 0.93 0.97 1re9A1 ILE 379 HD13 0.03 0.03 -0.01 -0.04 0.88 0.88 1re9A1 GLN 380 H 0.04 0.15 0.28 -0.55 8.47 8.39 1re9A1 GLN 380 HA -0.02 0.16 0.89 -0.75 4.36 4.64 1re9A1 GLN 380 HB2 0.04 -0.10 0.16 -0.04 2.15 2.21 1re9A1 GLN 380 HB3 0.04 0.09 0.05 -0.04 2.02 2.16 1re9A1 GLN 380 HG2 0.01 0.03 -0.11 -0.04 2.40 2.28 1re9A1 GLN 380 HG3 0.01 0.17 -0.14 -0.04 2.39 2.39 1re9A1 GLN 380 HE21 0.02 -0.01 0.00 -0.04 6.97 6.93 1re9A1 GLN 380 HE22 0.02 -0.05 0.03 -0.04 7.69 7.66 1re9A1 HIS 381 H 0.07 0.17 0.16 -0.55 8.41 8.27 1re9A1 HIS 381 HA 0.06 0.17 1.22 -0.75 4.63 5.33 1re9A1 HIS 381 HB2 0.15 -0.01 0.09 -0.04 3.26 3.45 1re9A1 HIS 381 HB3 0.22 0.10 0.20 -0.04 3.20 3.67 1re9A1 HIS 381 HD2 0.05 -0.01 -0.24 -0.04 6.97 6.73 1re9A1 HIS 381 HE1 0.23 0.02 0.05 -0.04 7.75 8.01 1re9A1 LYS 382 H 0.16 0.64 0.32 -0.55 8.42 8.99 1re9A1 LYS 382 HA 0.13 0.17 0.79 -0.75 4.32 4.65 1re9A1 LYS 382 HB2 0.09 0.09 0.05 -0.04 1.87 2.05 1re9A1 LYS 382 HB3 0.07 0.00 -0.14 -0.04 1.79 1.69 1re9A1 LYS 382 HG2 0.04 -0.12 -0.22 -0.04 1.46 1.12 1re9A1 LYS 382 HG3 0.07 0.05 -0.25 -0.04 1.46 1.28 1re9A1 LYS 382 HD2 0.03 0.09 -0.11 -0.04 1.69 1.66 1re9A1 LYS 382 HD3 0.03 -0.00 -0.15 -0.04 1.68 1.51 1re9A1 LYS 382 HE2 -0.02 0.01 -0.37 -0.04 2.99 2.57 1re9A1 LYS 382 HE3 -0.02 -0.04 -0.20 -0.04 2.99 2.69 1re9A1 SER 383 H 0.14 0.30 0.17 -0.55 8.46 8.53 1re9A1 SER 383 HA 0.23 0.06 0.93 -0.75 4.49 4.96 1re9A1 SER 383 HB2 0.27 -0.09 -0.15 -0.04 3.95 3.94 1re9A1 SER 383 HB3 0.15 0.01 -0.17 -0.04 3.93 3.87 1re9A1 GLY 384 H 0.15 0.23 0.07 -0.55 8.43 8.34 1re9A1 GLY 384 HA2 -0.36 0.09 0.16 -0.51 4.01 3.40 1re9A1 GLY 384 HA3 0.04 0.05 0.55 -0.51 4.01 4.14 1re9A1 ILE 385 H -0.08 0.15 0.13 -0.55 8.25 7.90 1re9A1 ILE 385 HA -0.14 0.26 0.64 -0.75 4.18 4.18 1re9A1 ILE 385 HB -0.27 -0.02 0.13 -0.04 1.89 1.70 1re9A1 ILE 385 HG12 -0.28 0.09 0.16 -0.04 1.49 1.42 1re9A1 ILE 385 HG13 -0.18 -0.05 0.13 -0.04 1.21 1.06 1re9A1 ILE 385 HG23 -0.38 0.01 -0.11 -0.04 0.93 0.40 1re9A1 ILE 385 HD13 -0.97 0.02 0.04 -0.04 0.88 -0.07 1re9A1 VAL 386 H -0.06 0.15 -0.11 -0.55 8.24 7.67 1re9A1 VAL 386 HA -0.06 0.24 0.77 -0.75 4.13 4.32 1re9A1 VAL 386 HB -0.02 -0.02 0.05 -0.04 2.12 2.09 1re9A1 VAL 386 HG13 0.01 0.02 -0.24 -0.04 0.97 0.72 1re9A1 VAL 386 HG23 -0.04 -0.03 -0.14 -0.04 0.95 0.69 1re9A1 SER 387 H -0.05 0.67 0.15 -0.55 8.46 8.68 1re9A1 SER 387 HA 0.09 0.05 0.51 -0.75 4.49 4.38 1re9A1 SER 387 HB2 -0.03 0.03 0.15 -0.04 3.95 4.06 1re9A1 SER 387 HB3 0.16 0.06 0.25 -0.04 3.93 4.35 1re9A1 GLY 388 H 0.13 0.56 0.35 -0.55 8.43 8.93 1re9A1 GLY 388 HA2 -0.42 0.13 0.60 -0.51 4.01 3.80 1re9A1 GLY 388 HA3 -0.13 0.05 0.24 -0.51 4.01 3.66 1re9A1 VAL 389 H -0.34 0.23 0.16 -0.55 8.24 7.74 1re9A1 VAL 389 HA -0.04 0.19 0.94 -0.75 4.13 4.46 1re9A1 VAL 389 HB -0.28 -0.03 0.04 -0.04 2.12 1.80 1re9A1 VAL 389 HG13 -0.00 -0.02 -0.17 -0.04 0.97 0.73 1re9A1 VAL 389 HG23 -0.85 0.02 -0.23 -0.04 0.95 -0.16 1re9A1 GLN 390 H 0.05 0.74 0.32 -0.55 8.47 9.04 1re9A1 GLN 390 HA 0.00 0.09 0.38 -0.75 4.36 4.08 1re9A1 GLN 390 HB2 0.03 -0.02 0.18 -0.04 2.15 2.31 1re9A1 GLN 390 HB3 0.02 -0.02 -0.00 -0.04 2.02 1.98 1re9A1 GLN 390 HG2 0.04 -0.08 -0.21 -0.04 2.40 2.11 1re9A1 GLN 390 HG3 0.05 0.02 -0.19 -0.04 2.39 2.23 1re9A1 GLN 390 HE21 0.02 0.01 -0.04 -0.04 6.97 6.92 1re9A1 GLN 390 HE22 0.02 -0.01 -0.10 -0.04 7.69 7.56 1re9A1 ALA 391 H 0.02 0.29 0.09 -0.55 8.40 8.25 1re9A1 ALA 391 HA 0.02 0.04 0.41 -0.75 4.34 4.05 1re9A1 ALA 391 HB3 0.02 0.03 -0.00 -0.04 1.41 1.42 1re9A1 LEU 392 H 0.06 -0.02 0.01 -0.55 8.37 7.87 1re9A1 LEU 392 HA 0.04 0.31 0.89 -0.75 4.35 4.84 1re9A1 LEU 392 HB2 0.03 0.07 -0.20 -0.04 1.64 1.50 1re9A1 LEU 392 HB3 0.13 -0.25 0.13 -0.04 1.64 1.61 1re9A1 LEU 392 HG 0.02 0.00 -0.20 -0.04 1.64 1.41 1re9A1 LEU 392 HD13 0.00 0.04 -0.01 -0.04 0.93 0.92 1re9A1 LEU 392 HD23 -0.18 0.03 -0.14 -0.04 0.89 0.56 1re9A1 PRO 393 HA 0.10 0.22 0.96 -0.51 4.44 5.20 1re9A1 PRO 393 HB2 0.04 0.06 0.08 -0.04 2.28 2.43 1re9A1 PRO 393 HB3 0.04 0.01 0.12 -0.04 2.02 2.15 1re9A1 PRO 393 HG2 0.04 0.04 0.13 -0.04 2.03 2.21 1re9A1 PRO 393 HG3 0.03 0.06 0.03 -0.04 2.03 2.11 1re9A1 PRO 393 HD2 0.04 0.18 0.10 -0.04 3.68 3.96 1re9A1 PRO 393 HD3 0.04 0.03 -0.20 -0.04 3.65 3.48 1re9A1 LEU 394 H 0.18 0.49 0.48 -0.55 8.37 8.97 1re9A1 LEU 394 HA 0.20 0.31 1.02 -0.75 4.35 5.12 1re9A1 LEU 394 HB2 0.50 -0.10 0.02 -0.04 1.64 2.02 1re9A1 LEU 394 HB3 0.49 0.10 -0.01 -0.04 1.64 2.18 1re9A1 LEU 394 HG 0.12 -0.05 -0.16 -0.04 1.64 1.52 1re9A1 LEU 394 HD13 -0.34 -0.00 -0.14 -0.04 0.93 0.40 1re9A1 LEU 394 HD23 0.12 0.03 -0.29 -0.04 0.89 0.71 1re9A1 VAL 395 H 0.30 0.66 0.32 -0.55 8.24 8.97 1re9A1 VAL 395 HA -0.21 0.27 0.86 -0.75 4.13 4.29 1re9A1 VAL 395 HB -0.06 0.09 0.16 -0.04 2.12 2.26 1re9A1 VAL 395 HG13 -0.04 -0.03 -0.12 -0.04 0.97 0.74 1re9A1 VAL 395 HG23 0.08 -0.02 -0.19 -0.04 0.95 0.78 1re9A1 TRP 396 H -0.36 0.78 0.31 -0.55 7.97 8.16 1re9A1 TRP 396 HA 0.09 0.01 0.49 -0.75 4.62 4.46 1re9A1 TRP 396 HB2 0.10 0.11 0.10 -0.04 3.23 3.49 1re9A1 TRP 396 HB3 0.21 0.08 0.03 -0.04 3.23 3.51 1re9A1 TRP 396 HD1 0.01 0.01 -0.55 -0.04 7.22 6.65 1re9A1 TRP 396 HE1 -0.06 0.58 0.08 -0.04 10.20 10.75 1re9A1 TRP 396 HE3 0.20 -0.01 -0.63 -0.04 7.59 7.11 1re9A1 TRP 396 HZ2 -0.06 0.20 -0.37 -0.04 7.44 7.17 1re9A1 TRP 396 HZ3 0.23 -0.09 -0.36 -0.04 7.13 6.87 1re9A1 TRP 396 HH2 0.14 0.00 -0.43 -0.04 7.19 6.86 1re9A1 ASP 397 H 0.26 0.18 0.12 -0.55 8.40 8.41 1re9A1 ASP 397 HA 0.04 0.19 0.79 -0.75 4.63 4.90 1re9A1 ASP 397 HB2 0.07 0.03 0.12 -0.04 2.71 2.90 1re9A1 ASP 397 HB3 0.11 0.00 0.21 -0.04 2.70 2.99 1re9A1 PRO 398 HA 0.31 0.16 0.38 -0.51 4.44 4.78 1re9A1 PRO 398 HB2 0.05 -0.05 0.01 -0.04 2.28 2.25 1re9A1 PRO 398 HB3 0.10 0.08 0.11 -0.04 2.02 2.27 1re9A1 PRO 398 HG2 -0.03 0.07 0.04 -0.04 2.03 2.07 1re9A1 PRO 398 HG3 -0.06 0.07 -0.09 -0.04 2.03 1.91 1re9A1 PRO 398 HD2 -0.00 -0.00 0.24 -0.04 3.68 3.88 1re9A1 PRO 398 HD3 -0.10 0.38 0.38 -0.04 3.65 4.28 1re9A1 ALA 399 H 0.07 0.03 -0.34 -0.55 8.40 7.61 1re9A1 ALA 399 HA 0.04 0.12 0.50 -0.75 4.34 4.25 1re9A1 ALA 399 HB3 0.03 -0.02 0.06 -0.04 1.41 1.44 1re9A1 THR 400 H 0.10 0.48 -0.29 -0.55 8.28 8.03 1re9A1 THR 400 HA 0.04 0.11 0.77 -0.75 4.39 4.55 1re9A1 THR 400 HB 0.05 -0.04 0.16 -0.04 4.32 4.45 1re9A1 THR 400 HG23 0.06 -0.05 0.01 -0.04 1.22 1.19 1re9A1 THR 401 H 0.06 0.33 -0.33 -0.55 8.28 7.79 1re9A1 THR 401 HA -0.05 0.22 0.74 -0.75 4.39 4.54 1re9A1 THR 401 HB -0.12 0.22 0.19 -0.04 4.32 4.57 1re9A1 THR 401 HG23 0.05 -0.03 -0.03 -0.04 1.22 1.17 1re9A1 LYS 402 H -0.09 0.62 0.33 -0.55 8.42 8.72 1re9A1 LYS 402 HA -0.02 0.01 0.63 -0.75 4.32 4.18 1re9A1 LYS 402 HB2 -0.02 -0.04 0.05 -0.04 1.87 1.82 1re9A1 LYS 402 HB3 -0.02 0.06 -0.11 -0.04 1.79 1.67 1re9A1 LYS 402 HG2 -0.05 0.18 0.15 -0.04 1.46 1.70 1re9A1 LYS 402 HG3 -0.04 -0.09 -0.20 -0.04 1.46 1.09 1re9A1 LYS 402 HD2 -0.02 -0.12 -0.04 -0.04 1.69 1.47 1re9A1 LYS 402 HD3 -0.02 -0.05 -0.04 -0.04 1.68 1.53 1re9A1 LYS 402 HE2 -0.04 0.70 0.18 -0.04 2.99 3.79 1re9A1 LYS 402 HE3 -0.02 -0.17 0.02 -0.04 2.99 2.79 1re9A1 ALA 403 H -0.02 0.10 0.11 -0.55 8.40 8.04 1re9A1 ALA 403 HA -0.05 0.13 0.78 -0.75 4.34 4.44 1re9A1 ALA 403 HB3 -0.02 -0.01 0.09 -0.04 1.41 1.43 1re9A1 VAL 404 H -0.04 0.28 0.05 -0.55 8.24 7.97 1re9A1 VAL 404 HA -0.02 0.23 0.67 -0.75 4.13 4.25 1re9A1 VAL 404 HB -0.04 0.03 -0.00 -0.04 2.12 2.06 1re9A1 VAL 404 HG13 -0.01 -0.01 0.01 -0.04 0.97 0.91 1re9A1 VAL 404 HG23 -0.03 0.05 -0.32 -0.04 0.95 0.61