============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. TRP 17 1.040 21.579 42.291 9.227 -99.200 -91.000 TRP6 17 1.020 23.797 41.931 8.478 -99.200 -91.000 PHE 23 1.000 23.861 53.217 0.987 -99.200 -91.000 TYR 36 0.840 2.392 54.861 -11.527 -99.200 -91.000 PHE 44 1.000 -0.586 47.598 -5.303 -99.200 -91.000 TYR 71 0.840 -9.507 35.994 -3.888 -99.200 -91.000 PHE 74 1.000 -4.384 26.561 -3.833 -99.200 -91.000 PHE 100 1.000 -1.932 47.218 -0.346 -99.200 -91.000 TYR 122 0.840 -5.001 46.768 9.284 -99.200 -91.000 HIS 132 0.900 -2.946 23.397 1.964 -99.200 -91.000 TYR 133 0.840 -7.381 16.451 7.028 -99.200 -91.000 TRP 139 1.040 -9.858 21.064 7.717 -99.200 -91.000 TRP6 139 1.020 -10.351 20.415 5.499 -99.200 -91.000 TRP 143 1.040 -3.894 31.698 -0.663 -99.200 -91.000 TRP6 143 1.020 -2.391 31.136 -2.398 -99.200 -91.000 HIS 153 0.900 19.323 41.958 -3.482 -99.200 -91.000 HIS 154 0.900 20.409 45.336 -0.463 -99.200 -91.000 TRP 156 1.040 12.749 50.622 6.133 -99.200 -91.000 TRP6 156 1.020 12.443 52.914 5.638 -99.200 -91.000 HIS 159 0.900 5.856 54.430 11.385 -99.200 -91.000 PHE 167 1.000 -12.745 34.555 9.464 -99.200 -91.000 TYR 172 0.840 -9.194 30.029 11.838 -99.200 -91.000 TYR 180 0.840 -12.572 24.985 5.910 -99.200 -91.000 HIS 183 0.900 -6.865 34.433 9.701 -99.200 -91.000 TYR 195 0.840 22.637 41.870 2.350 -99.200 -91.000 HIS 206 0.900 -1.452 35.479 11.528 -99.200 -91.000 HIS 214 0.900 10.982 26.894 2.466 -99.200 -91.000 HIS 227 0.900 23.085 38.060 6.687 -99.200 -91.000 PHE 231 1.000 15.039 50.129 13.601 -99.200 -91.000 PHE 235 1.000 7.202 41.573 16.557 -99.200 -91.000 TYR 247 0.840 19.490 26.410 6.978 -99.200 -91.000 HIS 251 0.900 20.775 44.037 16.097 -99.200 -91.000 PHE 253 1.000 18.011 47.935 17.552 -99.200 -91.000 PHE 257 1.000 9.041 40.700 21.057 -99.200 -91.000 TYR 266 0.840 -5.316 35.653 17.388 -99.200 -91.000 TYR 268 0.840 4.527 34.750 24.606 -99.200 -91.000 TYR 270 0.840 7.821 30.042 19.510 -99.200 -91.000 PHE 272 1.000 13.305 37.226 20.157 -99.200 -91.000 PHE 287 1.000 10.638 39.316 25.162 -99.200 -91.000 PHE 304 1.000 10.519 25.646 17.456 -99.200 -91.000 PHE 309 1.000 17.623 34.439 22.988 -99.200 -91.000 PHE 328 1.000 17.843 28.891 23.298 -99.200 -91.000 TYR 331 0.840 23.849 37.211 16.465 -99.200 -91.000 TYR 337 0.840 22.785 46.882 11.760 -99.200 -91.000 TYR 339 0.840 23.236 47.599 17.562 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pe9A1 ALA 1 HA -0.04 -0.17 0.19 -0.75 4.34 3.56 1pe9A1 ALA 1 HB3 -0.03 -0.04 0.02 -0.04 1.41 1.31 1pe9A1 GLU 2 H -0.02 0.00 0.06 -0.55 8.60 8.10 1pe9A1 GLU 2 HA -0.02 0.13 0.58 -0.75 4.29 4.22 1pe9A1 GLU 2 HB2 -0.01 -0.02 0.06 -0.04 2.09 2.07 1pe9A1 GLU 2 HB3 -0.01 -0.04 -0.04 -0.04 1.99 1.86 1pe9A1 GLU 2 HG2 -0.01 0.15 -0.13 -0.04 2.34 2.30 1pe9A1 GLU 2 HG3 -0.01 -0.01 0.06 -0.04 2.34 2.34 1pe9A1 LEU 3 H -0.01 0.13 0.11 -0.55 8.37 8.06 1pe9A1 LEU 3 HA 0.00 0.09 0.60 -0.75 4.35 4.29 1pe9A1 LEU 3 HB2 -0.00 0.08 0.07 -0.04 1.64 1.75 1pe9A1 LEU 3 HB3 0.00 -0.03 0.10 -0.04 1.64 1.67 1pe9A1 LEU 3 HG 0.01 0.08 -0.15 -0.04 1.64 1.54 1pe9A1 LEU 3 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.89 1pe9A1 LEU 3 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 1pe9A1 VAL 4 H 0.00 0.16 0.14 -0.55 8.24 7.99 1pe9A1 VAL 4 HA -0.01 0.16 0.62 -0.75 4.13 4.15 1pe9A1 VAL 4 HB -0.01 -0.03 0.06 -0.04 2.12 2.10 1pe9A1 VAL 4 HG13 -0.01 -0.01 -0.03 -0.04 0.97 0.87 1pe9A1 VAL 4 HG23 -0.01 0.04 -0.06 -0.04 0.95 0.89 1pe9A1 SER 5 H 0.00 0.08 0.05 -0.55 8.46 8.05 1pe9A1 SER 5 HA -0.01 0.13 0.64 -0.75 4.49 4.49 1pe9A1 SER 5 HB2 -0.01 0.11 0.06 -0.04 3.95 4.07 1pe9A1 SER 5 HB3 0.00 0.02 0.14 -0.04 3.93 4.05 1pe9A1 ASP 6 H -0.01 0.22 0.17 -0.55 8.40 8.24 1pe9A1 ASP 6 HA 0.01 0.18 0.49 -0.75 4.63 4.56 1pe9A1 ASP 6 HB2 0.00 0.01 0.17 -0.04 2.71 2.85 1pe9A1 ASP 6 HB3 -0.00 0.06 0.08 -0.04 2.70 2.80 1pe9A1 LYS 7 H 0.01 -0.01 -0.55 -0.55 8.42 7.31 1pe9A1 LYS 7 HA 0.04 0.23 0.83 -0.75 4.32 4.67 1pe9A1 LYS 7 HB2 0.00 -0.01 -0.03 -0.04 1.87 1.79 1pe9A1 LYS 7 HB3 0.05 0.04 0.07 -0.04 1.79 1.91 1pe9A1 LYS 7 HG2 0.03 0.08 -0.04 -0.04 1.46 1.48 1pe9A1 LYS 7 HG3 0.01 -0.07 -0.27 -0.04 1.46 1.08 1pe9A1 LYS 7 HD2 -0.03 -0.03 -0.03 -0.04 1.69 1.55 1pe9A1 LYS 7 HD3 0.03 0.02 -0.02 -0.04 1.68 1.67 1pe9A1 LYS 7 HE2 0.02 0.02 -0.03 -0.04 2.99 2.96 1pe9A1 LYS 7 HE3 -0.00 0.00 -0.04 -0.04 2.99 2.90 1pe9A1 ALA 8 H 0.02 0.24 -0.20 -0.55 8.40 7.91 1pe9A1 ALA 8 HA 0.04 0.09 0.27 -0.75 4.34 3.97 1pe9A1 ALA 8 HB3 0.03 0.01 0.04 -0.04 1.41 1.45 1pe9A1 LEU 9 H 0.04 0.03 -0.43 -0.55 8.37 7.47 1pe9A1 LEU 9 HA 0.06 0.18 0.56 -0.75 4.35 4.40 1pe9A1 LEU 9 HB2 0.03 -0.03 -0.08 -0.04 1.64 1.52 1pe9A1 LEU 9 HB3 0.03 0.03 0.07 -0.04 1.64 1.73 1pe9A1 LEU 9 HG 0.03 -0.09 -0.08 -0.04 1.64 1.45 1pe9A1 LEU 9 HD13 0.02 -0.00 -0.03 -0.04 0.93 0.87 1pe9A1 LEU 9 HD23 0.03 0.05 -0.09 -0.04 0.89 0.84 1pe9A1 GLU 10 H 0.10 0.28 -0.38 -0.55 8.60 8.06 1pe9A1 GLU 10 HA 0.07 -0.04 0.39 -0.75 4.29 3.96 1pe9A1 GLU 10 HB2 0.23 0.10 0.05 -0.04 2.09 2.43 1pe9A1 GLU 10 HB3 0.19 0.07 -0.01 -0.04 1.99 2.20 1pe9A1 GLU 10 HG2 0.07 -0.03 0.00 -0.04 2.34 2.34 1pe9A1 GLU 10 HG3 0.08 -0.08 0.02 -0.04 2.34 2.32 1pe9A1 SER 11 H 0.02 0.02 0.14 -0.55 8.46 8.09 1pe9A1 SER 11 HA 0.14 0.18 0.77 -0.75 4.49 4.83 1pe9A1 SER 11 HB2 -0.04 0.08 0.11 -0.04 3.95 4.06 1pe9A1 SER 11 HB3 0.00 -0.02 0.07 -0.04 3.93 3.94 1pe9A1 ALA 12 H -0.18 0.50 0.21 -0.55 8.40 8.39 1pe9A1 ALA 12 HA -2.39 0.03 0.34 -0.75 4.34 1.57 1pe9A1 ALA 12 HB3 -0.48 -0.03 0.01 -0.04 1.41 0.87 1pe9A1 PRO 13 HA -0.19 0.09 0.46 -0.51 4.44 4.30 1pe9A1 PRO 13 HB2 -0.05 -0.16 0.11 -0.04 2.28 2.14 1pe9A1 PRO 13 HB3 -0.04 0.05 0.12 -0.04 2.02 2.10 1pe9A1 PRO 13 HG2 -0.05 0.28 0.06 -0.04 2.03 2.28 1pe9A1 PRO 13 HG3 0.22 -0.01 0.05 -0.04 2.03 2.24 1pe9A1 PRO 13 HD2 -1.18 0.04 0.15 -0.04 3.68 2.65 1pe9A1 PRO 13 HD3 -0.93 0.15 0.13 -0.04 3.65 2.97 1pe9A1 THR 14 H -0.08 0.09 0.13 -0.55 8.28 7.87 1pe9A1 THR 14 HA -0.03 0.16 0.38 -0.75 4.39 4.14 1pe9A1 THR 14 HB 0.00 -0.01 0.09 -0.04 4.32 4.36 1pe9A1 THR 14 HG23 -0.05 0.01 0.05 -0.04 1.22 1.18 1pe9A1 VAL 15 H -0.09 -0.04 -0.37 -0.55 8.24 7.18 1pe9A1 VAL 15 HA -0.23 0.17 0.64 -0.75 4.13 3.96 1pe9A1 VAL 15 HB -0.20 -0.03 0.03 -0.04 2.12 1.88 1pe9A1 VAL 15 HG13 -0.06 -0.02 -0.19 -0.04 0.97 0.65 1pe9A1 VAL 15 HG23 -0.01 0.07 0.04 -0.04 0.95 1.01 1pe9A1 GLY 16 H -2.11 0.10 -0.01 -0.55 8.43 5.87 1pe9A1 GLY 16 HA2 -0.47 -0.06 0.32 -0.51 4.01 3.29 1pe9A1 GLY 16 HA3 -0.14 0.24 0.82 -0.51 4.01 4.42 1pe9A1 TRP 17 H 0.25 0.16 0.09 -0.55 7.97 7.92 1pe9A1 TRP 17 HA 0.24 0.11 0.34 -0.75 4.62 4.56 1pe9A1 TRP 17 HB2 0.18 0.13 0.02 -0.04 3.23 3.52 1pe9A1 TRP 17 HB3 0.20 -0.03 0.06 -0.04 3.23 3.42 1pe9A1 TRP 17 HD1 0.30 -0.02 -0.34 -0.04 7.22 7.12 1pe9A1 TRP 17 HE1 0.28 0.04 -0.10 -0.04 10.20 10.38 1pe9A1 TRP 17 HE3 0.28 0.02 0.06 -0.04 7.59 7.90 1pe9A1 TRP 17 HZ2 0.15 0.06 -0.02 -0.04 7.44 7.59 1pe9A1 TRP 17 HZ3 -0.01 0.02 0.00 -0.04 7.13 7.11 1pe9A1 TRP 17 HH2 -0.03 0.05 0.02 -0.04 7.19 7.19 1pe9A1 ALA 18 H 0.20 0.05 -0.58 -0.55 8.40 7.52 1pe9A1 ALA 18 HA 0.19 0.23 0.22 -0.75 4.34 4.23 1pe9A1 ALA 18 HB3 0.16 -0.02 -0.07 -0.04 1.41 1.43 1pe9A1 SER 19 H 0.08 0.32 -0.70 -0.55 8.46 7.62 1pe9A1 SER 19 HA 0.21 0.15 0.91 -0.75 4.49 5.00 1pe9A1 SER 19 HB2 -0.01 0.10 -0.17 -0.04 3.95 3.82 1pe9A1 SER 19 HB3 0.17 -0.10 0.05 -0.04 3.93 4.00 1pe9A1 GLN 20 H 0.18 0.36 -0.23 -0.55 8.47 8.24 1pe9A1 GLN 20 HA 0.02 0.08 0.84 -0.75 4.36 4.54 1pe9A1 GLN 20 HB2 0.53 0.08 0.13 -0.04 2.15 2.84 1pe9A1 GLN 20 HB3 0.25 -0.04 -0.00 -0.04 2.02 2.19 1pe9A1 GLN 20 HG2 0.02 0.08 -0.22 -0.04 2.40 2.24 1pe9A1 GLN 20 HG3 -0.30 -0.09 -0.08 -0.04 2.39 1.88 1pe9A1 GLN 20 HE21 0.05 0.02 -0.14 -0.04 6.97 6.86 1pe9A1 GLN 20 HE22 0.07 0.08 -0.22 -0.04 7.69 7.58 1pe9A1 ASN 21 H -0.08 0.08 0.13 -0.55 8.53 8.12 1pe9A1 ASN 21 HA -0.14 -0.04 0.32 -0.75 4.76 4.15 1pe9A1 ASN 21 HB2 -0.10 -0.08 -0.06 -0.04 2.88 2.59 1pe9A1 ASN 21 HB3 -0.75 0.21 0.01 -0.04 2.79 2.22 1pe9A1 ASN 21 HD21 -0.05 -0.02 0.05 -0.04 7.03 6.98 1pe9A1 ASN 21 HD22 -0.29 0.03 0.07 -0.04 7.74 7.51 1pe9A1 GLY 22 H -0.35 0.02 -0.31 -0.55 8.43 7.25 1pe9A1 GLY 22 HA2 -0.46 -0.08 0.25 -0.51 4.01 3.22 1pe9A1 GLY 22 HA3 -0.47 0.25 0.76 -0.51 4.01 4.03 1pe9A1 PHE 23 H -0.19 0.10 0.11 -0.55 8.34 7.81 1pe9A1 PHE 23 HA 0.03 0.27 0.89 -0.75 4.62 5.05 1pe9A1 PHE 23 HB2 -0.03 -0.04 0.00 -0.04 3.15 3.04 1pe9A1 PHE 23 HB3 -0.02 0.03 -0.06 -0.04 3.06 2.98 1pe9A1 PHE 23 HD2 -0.02 0.05 -0.04 -0.04 7.28 7.23 1pe9A1 PHE 23 HE2 -0.02 0.02 -0.04 -0.04 7.38 7.30 1pe9A1 PHE 23 HZ -0.02 -0.03 -0.04 -0.04 7.32 7.19 1pe9A1 THR 24 H 0.20 0.23 0.10 -0.55 8.28 8.26 1pe9A1 THR 24 HA 0.17 0.13 0.93 -0.75 4.39 4.87 1pe9A1 THR 24 HB 0.15 -0.08 0.11 -0.04 4.32 4.47 1pe9A1 THR 24 HG23 0.27 -0.02 -0.19 -0.04 1.22 1.23 1pe9A1 THR 25 H 0.11 0.24 0.08 -0.55 8.28 8.17 1pe9A1 THR 25 HA 0.10 0.17 0.84 -0.75 4.39 4.74 1pe9A1 THR 25 HB 0.06 -0.01 0.02 -0.04 4.32 4.35 1pe9A1 THR 25 HG23 0.06 -0.01 -0.19 -0.04 1.22 1.04 1pe9A1 GLY 26 H 0.13 -0.03 -0.08 -0.55 8.43 7.90 1pe9A1 GLY 26 HA2 0.10 0.27 0.18 -0.51 4.01 4.05 1pe9A1 GLY 26 HA3 0.12 0.03 0.22 -0.51 4.01 3.88 1pe9A1 GLY 27 H 0.08 0.14 -0.08 -0.55 8.43 8.03 1pe9A1 GLY 27 HA2 0.06 0.18 0.70 -0.51 4.01 4.44 1pe9A1 GLY 27 HA3 0.07 0.30 0.35 -0.51 4.01 4.22 1pe9A1 ALA 28 H 0.07 0.49 -0.38 -0.55 8.40 8.03 1pe9A1 ALA 28 HA 0.05 0.04 0.31 -0.75 4.34 3.99 1pe9A1 ALA 28 HB3 0.05 0.02 0.04 -0.04 1.41 1.48 1pe9A1 ALA 29 H 0.04 0.09 -0.49 -0.55 8.40 7.50 1pe9A1 ALA 29 HA 0.02 0.14 0.59 -0.75 4.34 4.34 1pe9A1 ALA 29 HB3 0.03 -0.02 0.04 -0.04 1.41 1.42 1pe9A1 ALA 30 H 0.03 0.45 -0.56 -0.55 8.40 7.78 1pe9A1 ALA 30 HA 0.03 0.01 0.30 -0.75 4.34 3.92 1pe9A1 ALA 30 HB3 0.03 -0.00 -0.20 -0.04 1.41 1.20 1pe9A1 THR 31 H 0.01 0.13 0.18 -0.55 8.28 8.04 1pe9A1 THR 31 HA -0.01 0.13 0.58 -0.75 4.39 4.33 1pe9A1 THR 31 HB -0.01 -0.09 0.15 -0.04 4.32 4.32 1pe9A1 THR 31 HG23 0.00 0.03 0.08 -0.04 1.22 1.29 1pe9A1 SER 32 H -0.03 0.11 0.15 -0.55 8.46 8.15 1pe9A1 SER 32 HA -0.05 0.18 0.35 -0.75 4.49 4.21 1pe9A1 SER 32 HB2 -0.04 0.11 0.05 -0.04 3.95 4.03 1pe9A1 SER 32 HB3 -0.03 -0.02 0.14 -0.04 3.93 3.98 1pe9A1 ASP 33 H -0.06 -0.03 -0.24 -0.55 8.40 7.53 1pe9A1 ASP 33 HA -0.13 0.16 0.47 -0.75 4.63 4.38 1pe9A1 ASP 33 HB2 -0.04 -0.04 0.02 -0.04 2.71 2.60 1pe9A1 ASP 33 HB3 -0.04 0.03 0.07 -0.04 2.70 2.72 1pe9A1 ASN 34 H -0.11 0.44 -0.53 -0.55 8.53 7.79 1pe9A1 ASN 34 HA -0.31 0.18 0.88 -0.75 4.76 4.75 1pe9A1 ASN 34 HB2 0.00 -0.14 0.17 -0.04 2.88 2.88 1pe9A1 ASN 34 HB3 0.10 0.10 0.38 -0.04 2.79 3.32 1pe9A1 ASN 34 HD21 0.05 -0.05 -0.02 -0.04 7.03 6.97 1pe9A1 ASN 34 HD22 0.03 -0.09 0.04 -0.04 7.74 7.68 1pe9A1 ILE 35 H -0.34 0.50 -0.29 -0.55 8.25 7.58 1pe9A1 ILE 35 HA -0.02 0.07 0.94 -0.75 4.18 4.42 1pe9A1 ILE 35 HB -0.10 0.33 0.21 -0.04 1.89 2.29 1pe9A1 ILE 35 HG12 -0.00 -0.06 -0.08 -0.04 1.49 1.31 1pe9A1 ILE 35 HG13 -0.05 0.11 -0.36 -0.04 1.21 0.87 1pe9A1 ILE 35 HG23 -0.01 -0.08 -0.26 -0.04 0.93 0.53 1pe9A1 ILE 35 HD13 -0.02 -0.03 -0.12 -0.04 0.88 0.67 1pe9A1 TYR 36 H 0.21 0.73 0.38 -0.55 8.29 9.05 1pe9A1 TYR 36 HA 0.02 0.27 1.05 -0.75 4.56 5.15 1pe9A1 TYR 36 HB2 0.06 -0.09 0.03 -0.04 3.06 3.03 1pe9A1 TYR 36 HB3 0.04 -0.09 -0.00 -0.04 2.98 2.89 1pe9A1 TYR 36 HD2 0.03 0.02 -0.10 -0.04 7.15 7.06 1pe9A1 TYR 36 HE2 0.02 0.02 -0.02 -0.04 6.85 6.83 1pe9A1 ILE 37 H 0.14 0.26 0.12 -0.55 8.25 8.23 1pe9A1 ILE 37 HA 0.06 0.23 0.91 -0.75 4.18 4.63 1pe9A1 ILE 37 HB 0.04 -0.03 0.19 -0.04 1.89 2.04 1pe9A1 ILE 37 HG12 0.02 0.01 -0.01 -0.04 1.49 1.47 1pe9A1 ILE 37 HG13 0.03 0.05 -0.32 -0.04 1.21 0.92 1pe9A1 ILE 37 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.77 1pe9A1 ILE 37 HD13 0.00 0.01 -0.01 -0.04 0.88 0.83 1pe9A1 VAL 38 H 0.04 0.68 0.21 -0.55 8.24 8.63 1pe9A1 VAL 38 HA 0.05 0.13 1.04 -0.75 4.13 4.59 1pe9A1 VAL 38 HB 0.07 -0.13 -0.09 -0.04 2.12 1.93 1pe9A1 VAL 38 HG13 0.13 0.03 -0.26 -0.04 0.97 0.83 1pe9A1 VAL 38 HG23 -0.00 0.04 -0.15 -0.04 0.95 0.79 1pe9A1 THR 39 H 0.00 0.03 0.23 -0.55 8.28 7.99 1pe9A1 THR 39 HA -0.08 0.40 1.02 -0.75 4.39 4.98 1pe9A1 THR 39 HB -0.04 0.03 0.16 -0.04 4.32 4.42 1pe9A1 THR 39 HG23 -0.02 0.01 -0.16 -0.04 1.22 1.01 1pe9A1 ASN 40 H -0.00 0.06 0.20 -0.55 8.53 8.24 1pe9A1 ASN 40 HA -0.04 0.24 0.64 -0.75 4.76 4.85 1pe9A1 ASN 40 HB2 -0.00 -0.07 0.23 -0.04 2.88 3.00 1pe9A1 ASN 40 HB3 -0.02 0.23 0.03 -0.04 2.79 2.99 1pe9A1 ASN 40 HD21 0.01 0.05 0.01 -0.04 7.03 7.05 1pe9A1 ASN 40 HD22 -0.01 0.12 -0.05 -0.04 7.74 7.77 1pe9A1 ILE 41 H 0.03 0.24 0.17 -0.55 8.25 8.14 1pe9A1 ILE 41 HA 0.18 0.11 0.36 -0.75 4.18 4.08 1pe9A1 ILE 41 HB 0.08 0.08 -0.02 -0.04 1.89 1.99 1pe9A1 ILE 41 HG12 0.08 0.28 0.06 -0.04 1.49 1.86 1pe9A1 ILE 41 HG13 0.09 -0.04 -0.09 -0.04 1.21 1.13 1pe9A1 ILE 41 HG23 0.03 0.01 0.03 -0.04 0.93 0.96 1pe9A1 ILE 41 HD13 0.27 -0.02 0.02 -0.04 0.88 1.11 1pe9A1 SER 42 H 0.04 0.08 -0.11 -0.55 8.46 7.92 1pe9A1 SER 42 HA 0.03 0.16 0.44 -0.75 4.49 4.36 1pe9A1 SER 42 HB2 0.02 -0.07 0.09 -0.04 3.95 3.94 1pe9A1 SER 42 HB3 0.01 0.08 0.01 -0.04 3.93 3.99 1pe9A1 GLU 43 H 0.05 0.03 -0.17 -0.55 8.60 7.96 1pe9A1 GLU 43 HA 0.03 0.13 0.45 -0.75 4.29 4.14 1pe9A1 GLU 43 HB2 0.05 -0.10 0.17 -0.04 2.09 2.18 1pe9A1 GLU 43 HB3 0.06 0.12 0.12 -0.04 1.99 2.25 1pe9A1 GLU 43 HG2 0.03 0.09 0.05 -0.04 2.34 2.48 1pe9A1 GLU 43 HG3 0.03 -0.10 0.09 -0.04 2.34 2.32 1pe9A1 PHE 44 H 0.19 0.27 -0.32 -0.55 8.34 7.93 1pe9A1 PHE 44 HA -0.03 0.05 0.38 -0.75 4.62 4.27 1pe9A1 PHE 44 HB2 0.05 0.00 0.02 -0.04 3.15 3.18 1pe9A1 PHE 44 HB3 0.03 0.10 0.14 -0.04 3.06 3.29 1pe9A1 PHE 44 HD2 0.07 -0.02 -0.05 -0.04 7.28 7.24 1pe9A1 PHE 44 HE2 -0.03 0.02 -0.09 -0.04 7.38 7.24 1pe9A1 PHE 44 HZ -0.07 0.01 -0.10 -0.04 7.32 7.11 1pe9A1 THR 45 H 0.06 0.59 0.01 -0.55 8.28 8.39 1pe9A1 THR 45 HA -0.24 0.06 0.40 -0.75 4.39 3.86 1pe9A1 THR 45 HB -0.08 -0.01 0.04 -0.04 4.32 4.24 1pe9A1 THR 45 HG23 -0.03 0.03 0.07 -0.04 1.22 1.24 1pe9A1 SER 46 H -0.04 0.37 -0.32 -0.55 8.46 7.92 1pe9A1 SER 46 HA -0.07 0.02 0.40 -0.75 4.49 4.09 1pe9A1 SER 46 HB2 -0.02 0.01 0.12 -0.04 3.95 4.02 1pe9A1 SER 46 HB3 -0.04 0.07 0.16 -0.04 3.93 4.08 1pe9A1 ALA 47 H -0.19 0.49 -0.12 -0.55 8.40 8.03 1pe9A1 ALA 47 HA -0.97 0.05 0.40 -0.75 4.34 3.06 1pe9A1 ALA 47 HB3 -0.56 0.01 0.07 -0.04 1.41 0.89 1pe9A1 LEU 48 H -0.29 0.48 -0.19 -0.55 8.37 7.83 1pe9A1 LEU 48 HA -0.19 0.08 0.41 -0.75 4.35 3.89 1pe9A1 LEU 48 HB2 -0.30 0.04 0.13 -0.04 1.64 1.47 1pe9A1 LEU 48 HB3 -0.24 0.01 0.14 -0.04 1.64 1.51 1pe9A1 LEU 48 HG -0.66 0.10 0.04 -0.04 1.64 1.08 1pe9A1 LEU 48 HD13 -1.01 0.00 -0.12 -0.04 0.93 -0.24 1pe9A1 LEU 48 HD23 -0.27 -0.00 0.02 -0.04 0.89 0.60 1pe9A1 SER 49 H -0.15 0.40 -0.52 -0.55 8.46 7.65 1pe9A1 SER 49 HA -0.07 -0.00 0.44 -0.75 4.49 4.10 1pe9A1 SER 49 HB2 -0.04 -0.12 0.16 -0.04 3.95 3.91 1pe9A1 SER 49 HB3 -0.07 0.03 0.15 -0.04 3.93 4.00 1pe9A1 ALA 50 H -0.08 0.42 -0.59 -0.55 8.40 7.60 1pe9A1 ALA 50 HA 0.02 -0.03 0.44 -0.75 4.34 4.02 1pe9A1 ALA 50 HB3 0.07 0.02 0.05 -0.04 1.41 1.50 1pe9A1 GLY 51 H -0.04 0.38 -0.42 -0.55 8.43 7.80 1pe9A1 GLY 51 HA2 -0.03 0.01 0.30 -0.51 4.01 3.78 1pe9A1 GLY 51 HA3 -0.01 -0.08 0.34 -0.51 4.01 3.74 1pe9A1 ALA 52 H -0.00 0.05 0.19 -0.55 8.40 8.09 1pe9A1 ALA 52 HA 0.00 0.28 0.54 -0.75 4.34 4.40 1pe9A1 ALA 52 HB3 0.01 -0.04 0.09 -0.04 1.41 1.43 1pe9A1 GLU 53 H 0.02 0.35 -0.33 -0.55 8.60 8.09 1pe9A1 GLU 53 HA 0.02 -0.07 0.54 -0.75 4.29 4.02 1pe9A1 GLU 53 HB2 0.04 0.12 0.03 -0.04 2.09 2.24 1pe9A1 GLU 53 HB3 0.04 -0.04 0.03 -0.04 1.99 1.98 1pe9A1 GLU 53 HG2 0.02 -0.09 0.05 -0.04 2.34 2.27 1pe9A1 GLU 53 HG3 0.02 0.01 0.09 -0.04 2.34 2.42 1pe9A1 ALA 54 H 0.03 -0.05 0.15 -0.55 8.40 7.99 1pe9A1 ALA 54 HA 0.04 0.33 0.52 -0.75 4.34 4.48 1pe9A1 ALA 54 HB3 0.04 -0.06 -0.07 -0.04 1.41 1.28 1pe9A1 LYS 55 H 0.07 0.42 0.46 -0.55 8.42 8.81 1pe9A1 LYS 55 HA 0.11 0.22 0.89 -0.75 4.32 4.79 1pe9A1 LYS 55 HB2 0.28 -0.01 0.08 -0.04 1.87 2.18 1pe9A1 LYS 55 HB3 0.13 0.11 -0.22 -0.04 1.79 1.77 1pe9A1 LYS 55 HG2 0.06 0.10 0.17 -0.04 1.46 1.75 1pe9A1 LYS 55 HG3 0.09 -0.19 -0.22 -0.04 1.46 1.10 1pe9A1 LYS 55 HD2 -0.02 -0.13 -0.09 -0.04 1.69 1.40 1pe9A1 LYS 55 HD3 -0.01 0.05 -0.10 -0.04 1.68 1.57 1pe9A1 LYS 55 HE2 -0.02 -0.13 -0.13 -0.04 2.99 2.68 1pe9A1 LYS 55 HE3 0.04 -0.00 -0.21 -0.04 2.99 2.78 1pe9A1 ILE 56 H 0.14 0.69 0.42 -0.55 8.25 8.95 1pe9A1 ILE 56 HA 0.10 0.14 1.06 -0.75 4.18 4.73 1pe9A1 ILE 56 HB 0.06 -0.01 0.21 -0.04 1.89 2.11 1pe9A1 ILE 56 HG12 0.07 -0.04 -0.14 -0.04 1.49 1.33 1pe9A1 ILE 56 HG13 0.06 0.10 -0.28 -0.04 1.21 1.05 1pe9A1 ILE 56 HG23 0.06 -0.03 -0.11 -0.04 0.93 0.80 1pe9A1 ILE 56 HD13 0.04 -0.02 -0.14 -0.04 0.88 0.72 1pe9A1 ILE 57 H 0.13 0.82 0.36 -0.55 8.25 9.01 1pe9A1 ILE 57 HA 0.23 0.12 1.02 -0.75 4.18 4.79 1pe9A1 ILE 57 HB 0.22 -0.03 0.18 -0.04 1.89 2.22 1pe9A1 ILE 57 HG12 0.07 0.02 -0.16 -0.04 1.49 1.37 1pe9A1 ILE 57 HG13 0.15 -0.01 -0.37 -0.04 1.21 0.94 1pe9A1 ILE 57 HG23 0.29 -0.03 -0.18 -0.04 0.93 0.97 1pe9A1 ILE 57 HD13 0.01 0.02 -0.17 -0.04 0.88 0.70 1pe9A1 GLN 58 H 0.11 0.75 0.25 -0.55 8.47 9.04 1pe9A1 GLN 58 HA 0.03 0.35 0.87 -0.75 4.36 4.86 1pe9A1 GLN 58 HB2 0.04 0.05 0.35 -0.04 2.15 2.55 1pe9A1 GLN 58 HB3 0.01 -0.08 0.07 -0.04 2.02 1.98 1pe9A1 GLN 58 HG2 0.03 -0.05 0.01 -0.04 2.40 2.34 1pe9A1 GLN 58 HG3 0.06 0.05 -0.04 -0.04 2.39 2.42 1pe9A1 GLN 58 HE21 0.01 0.36 0.06 -0.04 6.97 7.36 1pe9A1 GLN 58 HE22 0.04 0.31 -0.12 -0.04 7.69 7.88 1pe9A1 ILE 59 H -0.03 0.60 0.32 -0.55 8.25 8.59 1pe9A1 ILE 59 HA -0.12 0.17 0.76 -0.75 4.18 4.24 1pe9A1 ILE 59 HB -0.16 -0.09 0.11 -0.04 1.89 1.71 1pe9A1 ILE 59 HG12 -0.01 0.11 -0.14 -0.04 1.49 1.41 1pe9A1 ILE 59 HG13 -0.08 -0.03 -0.16 -0.04 1.21 0.90 1pe9A1 ILE 59 HG23 -0.51 0.00 -0.20 -0.04 0.93 0.18 1pe9A1 ILE 59 HD13 -0.24 -0.00 -0.22 -0.04 0.88 0.37 1pe9A1 LYS 60 H -0.11 0.69 0.32 -0.55 8.42 8.77 1pe9A1 LYS 60 HA -0.09 0.09 1.06 -0.75 4.32 4.63 1pe9A1 LYS 60 HB2 -0.04 -0.02 -0.04 -0.04 1.87 1.73 1pe9A1 LYS 60 HB3 -0.05 0.03 0.07 -0.04 1.79 1.80 1pe9A1 LYS 60 HG2 -0.06 0.02 -0.30 -0.04 1.46 1.07 1pe9A1 LYS 60 HG3 -0.05 -0.04 0.00 -0.04 1.46 1.33 1pe9A1 LYS 60 HD2 -0.03 0.00 -0.05 -0.04 1.69 1.57 1pe9A1 LYS 60 HD3 -0.03 -0.00 -0.06 -0.04 1.68 1.54 1pe9A1 LYS 60 HE2 -0.04 -0.01 -0.06 -0.04 2.99 2.84 1pe9A1 LYS 60 HE3 -0.04 -0.02 -0.03 -0.04 2.99 2.86 1pe9A1 GLY 61 H -0.10 0.09 0.04 -0.55 8.43 7.91 1pe9A1 GLY 61 HA2 -0.11 0.07 0.31 -0.51 4.01 3.77 1pe9A1 GLY 61 HA3 -0.10 0.04 0.47 -0.51 4.01 3.92 1pe9A1 THR 62 H -0.11 0.07 0.22 -0.55 8.28 7.91 1pe9A1 THR 62 HA -0.21 0.24 0.86 -0.75 4.39 4.54 1pe9A1 THR 62 HB -0.09 -0.04 0.13 -0.04 4.32 4.28 1pe9A1 THR 62 HG23 -0.07 -0.04 -0.33 -0.04 1.22 0.74 1pe9A1 ILE 63 H -0.31 0.95 0.39 -0.55 8.25 8.73 1pe9A1 ILE 63 HA -0.13 0.09 0.73 -0.75 4.18 4.12 1pe9A1 ILE 63 HB -0.46 0.01 0.20 -0.04 1.89 1.60 1pe9A1 ILE 63 HG12 -0.59 0.16 -0.17 -0.04 1.49 0.85 1pe9A1 ILE 63 HG13 -0.72 -0.02 -0.17 -0.04 1.21 0.26 1pe9A1 ILE 63 HG23 -0.01 -0.05 -0.34 -0.04 0.93 0.49 1pe9A1 ILE 63 HD13 -0.19 0.07 -0.50 -0.04 0.88 0.21 1pe9A1 ASP 64 H -0.03 0.21 0.09 -0.55 8.40 8.12 1pe9A1 ASP 64 HA 0.02 0.15 0.75 -0.75 4.63 4.79 1pe9A1 ASP 64 HB2 -0.02 0.10 0.04 -0.04 2.71 2.79 1pe9A1 ASP 64 HB3 -0.02 -0.01 0.21 -0.04 2.70 2.84 1pe9A1 ILE 65 H 0.09 0.65 0.26 -0.55 8.25 8.71 1pe9A1 ILE 65 HA 0.11 0.01 0.36 -0.75 4.18 3.90 1pe9A1 ILE 65 HB 0.11 0.11 -0.16 -0.04 1.89 1.91 1pe9A1 ILE 65 HG12 0.21 -0.03 -0.03 -0.04 1.49 1.60 1pe9A1 ILE 65 HG13 0.21 0.01 0.04 -0.04 1.21 1.43 1pe9A1 ILE 65 HG23 0.07 0.03 0.03 -0.04 0.93 1.01 1pe9A1 ILE 65 HD13 0.07 0.00 -0.15 -0.04 0.88 0.76 1pe9A1 SER 66 H 0.01 0.00 -0.31 -0.55 8.46 7.61 1pe9A1 SER 66 HA -0.04 0.22 0.48 -0.75 4.49 4.39 1pe9A1 SER 66 HB2 -0.60 0.30 -0.00 -0.04 3.95 3.60 1pe9A1 SER 66 HB3 -0.35 0.04 0.05 -0.04 3.93 3.64 1pe9A1 GLY 67 H -0.01 0.45 -0.36 -0.55 8.43 7.97 1pe9A1 GLY 67 HA2 -0.01 -0.03 0.35 -0.51 4.01 3.81 1pe9A1 GLY 67 HA3 -0.02 0.12 0.41 -0.51 4.01 4.01 1pe9A1 GLY 68 H -0.07 -0.03 -0.38 -0.55 8.43 7.40 1pe9A1 GLY 68 HA2 -0.06 -0.04 0.23 -0.51 4.01 3.63 1pe9A1 GLY 68 HA3 -0.05 0.14 0.55 -0.51 4.01 4.14 1pe9A1 THR 69 H -0.12 0.39 -0.52 -0.55 8.28 7.49 1pe9A1 THR 69 HA -0.09 0.19 0.92 -0.75 4.39 4.66 1pe9A1 THR 69 HB -0.09 0.10 0.13 -0.04 4.32 4.42 1pe9A1 THR 69 HG23 -0.06 0.02 -0.08 -0.04 1.22 1.06 1pe9A1 PRO 70 HA -0.34 -0.03 0.39 -0.51 4.44 3.94 1pe9A1 PRO 70 HB2 -0.06 0.02 -0.05 -0.04 2.28 2.15 1pe9A1 PRO 70 HB3 -0.08 0.03 0.05 -0.04 2.02 1.98 1pe9A1 PRO 70 HG2 -0.05 0.04 0.04 -0.04 2.03 2.01 1pe9A1 PRO 70 HG3 -0.09 -0.00 -0.01 -0.04 2.03 1.89 1pe9A1 PRO 70 HD2 -0.07 0.09 0.17 -0.04 3.68 3.82 1pe9A1 PRO 70 HD3 -0.09 0.32 0.05 -0.04 3.65 3.90 1pe9A1 TYR 71 H -0.31 0.08 0.17 -0.55 8.29 7.68 1pe9A1 TYR 71 HA -0.03 0.09 0.54 -0.75 4.56 4.40 1pe9A1 TYR 71 HB2 -0.03 -0.01 0.14 -0.04 3.06 3.11 1pe9A1 TYR 71 HB3 -0.05 -0.10 0.04 -0.04 2.98 2.83 1pe9A1 TYR 71 HD2 -0.08 -0.01 -0.02 -0.04 7.15 7.00 1pe9A1 TYR 71 HE2 -0.10 0.06 0.01 -0.04 6.85 6.78 1pe9A1 THR 72 H 0.09 0.10 0.18 -0.55 8.28 8.11 1pe9A1 THR 72 HA 0.05 0.18 0.50 -0.75 4.39 4.38 1pe9A1 THR 72 HB 0.05 0.01 0.05 -0.04 4.32 4.39 1pe9A1 THR 72 HG23 0.02 0.04 0.03 -0.04 1.22 1.27 1pe9A1 ASP 73 H 0.11 0.05 0.04 -0.55 8.40 8.05 1pe9A1 ASP 73 HA 0.14 0.29 0.40 -0.75 4.63 4.70 1pe9A1 ASP 73 HB2 0.16 -0.11 0.17 -0.04 2.71 2.89 1pe9A1 ASP 73 HB3 0.10 0.26 -0.04 -0.04 2.70 2.98 1pe9A1 PHE 74 H 0.30 0.27 0.11 -0.55 8.34 8.48 1pe9A1 PHE 74 HA 0.22 0.06 0.38 -0.75 4.62 4.52 1pe9A1 PHE 74 HB2 0.14 0.17 0.14 -0.04 3.15 3.55 1pe9A1 PHE 74 HB3 0.11 -0.04 0.13 -0.04 3.06 3.22 1pe9A1 PHE 74 HD2 0.14 0.01 -0.12 -0.04 7.28 7.27 1pe9A1 PHE 74 HE2 -0.16 0.00 -0.07 -0.04 7.38 7.11 1pe9A1 PHE 74 HZ -0.14 0.03 -0.07 -0.04 7.32 7.11 1pe9A1 ALA 75 H 0.26 0.12 -0.10 -0.55 8.40 8.14 1pe9A1 ALA 75 HA 0.08 0.12 0.37 -0.75 4.34 4.16 1pe9A1 ALA 75 HB3 0.11 0.03 0.03 -0.04 1.41 1.54 1pe9A1 ASP 76 H 0.04 0.03 -0.32 -0.55 8.40 7.60 1pe9A1 ASP 76 HA -0.01 0.14 0.43 -0.75 4.63 4.43 1pe9A1 ASP 76 HB2 0.05 0.01 0.12 -0.04 2.71 2.85 1pe9A1 ASP 76 HB3 0.08 -0.10 0.18 -0.04 2.70 2.83 1pe9A1 GLN 77 H -0.14 0.46 -0.06 -0.55 8.47 8.19 1pe9A1 GLN 77 HA -1.15 0.07 0.45 -0.75 4.36 2.98 1pe9A1 GLN 77 HB2 -0.31 -0.03 0.11 -0.04 2.15 1.88 1pe9A1 GLN 77 HB3 -0.33 0.07 0.13 -0.04 2.02 1.85 1pe9A1 GLN 77 HG2 -1.52 0.00 -0.15 -0.04 2.40 0.69 1pe9A1 GLN 77 HG3 -1.43 0.04 0.07 -0.04 2.39 1.03 1pe9A1 GLN 77 HE21 0.09 0.45 -0.05 -0.04 6.97 7.42 1pe9A1 GLN 77 HE22 -0.34 0.03 -0.09 -0.04 7.69 7.25 1pe9A1 LYS 78 H -0.44 0.54 -0.18 -0.55 8.42 7.79 1pe9A1 LYS 78 HA -1.09 0.01 0.40 -0.75 4.32 2.89 1pe9A1 LYS 78 HB2 -0.33 -0.05 0.05 -0.04 1.87 1.49 1pe9A1 LYS 78 HB3 -0.20 0.07 0.13 -0.04 1.79 1.74 1pe9A1 LYS 78 HG2 -0.06 0.06 -0.26 -0.04 1.46 1.17 1pe9A1 LYS 78 HG3 0.09 -0.03 -0.00 -0.04 1.46 1.48 1pe9A1 LYS 78 HD2 0.29 -0.04 -0.06 -0.04 1.69 1.84 1pe9A1 LYS 78 HD3 0.14 -0.02 -0.05 -0.04 1.68 1.71 1pe9A1 LYS 78 HE2 0.08 0.03 -0.06 -0.04 2.99 3.00 1pe9A1 LYS 78 HE3 0.16 -0.01 -0.05 -0.04 2.99 3.05 1pe9A1 ALA 79 H -0.21 0.42 -0.16 -0.55 8.40 7.90 1pe9A1 ALA 79 HA -0.12 0.08 0.52 -0.75 4.34 4.07 1pe9A1 ALA 79 HB3 -0.06 -0.02 0.11 -0.04 1.41 1.41 1pe9A1 ARG 80 H -0.25 0.27 -0.17 -0.55 8.46 7.76 1pe9A1 ARG 80 HA -0.08 0.26 1.13 -0.75 4.34 4.90 1pe9A1 ARG 80 HB2 0.12 0.01 0.07 -0.04 1.90 2.06 1pe9A1 ARG 80 HB3 0.08 0.03 0.05 -0.04 1.80 1.92 1pe9A1 ARG 80 HG2 -0.01 0.03 -0.11 -0.04 1.67 1.55 1pe9A1 ARG 80 HG3 0.00 -0.03 -0.05 -0.04 1.67 1.55 1pe9A1 ARG 80 HD2 0.04 0.05 0.00 -0.04 3.22 3.27 1pe9A1 ARG 80 HD3 0.02 -0.05 -0.01 -0.04 3.22 3.13 1pe9A1 SER 81 H -0.50 0.46 0.09 -0.55 8.46 7.97 1pe9A1 SER 81 HA -0.11 0.24 0.81 -0.75 4.49 4.67 1pe9A1 SER 81 HB2 -0.33 -0.00 0.30 -0.04 3.95 3.89 1pe9A1 SER 81 HB3 -0.95 -0.07 0.16 -0.04 3.93 3.03 1pe9A1 GLN 82 H -0.29 0.23 -0.26 -0.55 8.47 7.60 1pe9A1 GLN 82 HA -0.16 0.12 0.81 -0.75 4.36 4.37 1pe9A1 GLN 82 HB2 -0.17 0.09 0.15 -0.04 2.15 2.17 1pe9A1 GLN 82 HB3 -0.09 -0.06 -0.04 -0.04 2.02 1.80 1pe9A1 GLN 82 HG2 -0.67 0.06 -0.01 -0.04 2.40 1.73 1pe9A1 GLN 82 HG3 -0.20 -0.03 -0.02 -0.04 2.39 2.10 1pe9A1 GLN 82 HE21 -0.16 -0.00 -0.19 -0.04 6.97 6.57 1pe9A1 GLN 82 HE22 -0.70 -0.05 -0.46 -0.04 7.69 6.44 1pe9A1 ILE 83 H -0.08 0.55 0.21 -0.55 8.25 8.39 1pe9A1 ILE 83 HA -0.09 0.11 0.64 -0.75 4.18 4.07 1pe9A1 ILE 83 HB -0.02 -0.02 0.17 -0.04 1.89 1.99 1pe9A1 ILE 83 HG12 -0.01 0.09 -0.03 -0.04 1.49 1.50 1pe9A1 ILE 83 HG13 0.13 -0.08 -0.03 -0.04 1.21 1.19 1pe9A1 ILE 83 HG23 -0.19 0.01 -0.15 -0.04 0.93 0.56 1pe9A1 ILE 83 HD13 -0.02 0.02 -0.20 -0.04 0.88 0.64 1pe9A1 ASN 84 H -0.10 0.17 0.20 -0.55 8.53 8.26 1pe9A1 ASN 84 HA -0.07 0.19 0.73 -0.75 4.76 4.86 1pe9A1 ASN 84 HB2 -0.08 0.00 0.13 -0.04 2.88 2.89 1pe9A1 ASN 84 HB3 -0.06 0.02 -0.05 -0.04 2.79 2.66 1pe9A1 ASN 84 HD21 -0.03 -0.05 -0.04 -0.04 7.03 6.87 1pe9A1 ASN 84 HD22 -0.04 0.01 -0.01 -0.04 7.74 7.66 1pe9A1 ILE 85 H -0.06 0.68 0.35 -0.55 8.25 8.68 1pe9A1 ILE 85 HA -0.12 0.18 0.78 -0.75 4.18 4.26 1pe9A1 ILE 85 HB -0.03 -0.09 0.05 -0.04 1.89 1.78 1pe9A1 ILE 85 HG12 -0.06 0.01 -0.10 -0.04 1.49 1.30 1pe9A1 ILE 85 HG13 -0.03 -0.07 -0.14 -0.04 1.21 0.93 1pe9A1 ILE 85 HG23 -0.01 0.04 -0.12 -0.04 0.93 0.81 1pe9A1 ILE 85 HD13 -0.05 0.02 -0.22 -0.04 0.88 0.59 1pe9A1 PRO 86 HA -0.03 -0.04 0.49 -0.51 4.44 4.36 1pe9A1 PRO 86 HB2 -0.02 0.10 -0.18 -0.04 2.28 2.14 1pe9A1 PRO 86 HB3 -0.04 -0.10 0.02 -0.04 2.02 1.85 1pe9A1 PRO 86 HG2 -0.03 0.22 -0.05 -0.04 2.03 2.12 1pe9A1 PRO 86 HG3 -0.07 0.14 0.15 -0.04 2.03 2.22 1pe9A1 PRO 86 HD2 -0.09 0.02 0.20 -0.04 3.68 3.77 1pe9A1 PRO 86 HD3 -0.11 0.21 0.14 -0.04 3.65 3.85 1pe9A1 ALA 87 H -0.01 -0.01 0.04 -0.55 8.40 7.87 1pe9A1 ALA 87 HA -0.00 0.08 0.45 -0.75 4.34 4.11 1pe9A1 ALA 87 HB3 -0.01 -0.02 0.14 -0.04 1.41 1.48 1pe9A1 ASN 88 H 0.02 0.43 0.39 -0.55 8.53 8.83 1pe9A1 ASN 88 HA 0.05 0.10 0.44 -0.75 4.76 4.59 1pe9A1 ASN 88 HB2 0.03 0.27 -0.20 -0.04 2.88 2.94 1pe9A1 ASN 88 HB3 0.04 -0.12 0.13 -0.04 2.79 2.80 1pe9A1 ASN 88 HD21 0.01 -0.13 -0.01 -0.04 7.03 6.87 1pe9A1 ASN 88 HD22 0.02 0.64 -0.04 -0.04 7.74 8.31 1pe9A1 THR 89 H 0.05 0.25 0.15 -0.55 8.28 8.18 1pe9A1 THR 89 HA 0.06 0.31 1.07 -0.75 4.39 5.08 1pe9A1 THR 89 HB 0.03 -0.11 -0.01 -0.04 4.32 4.19 1pe9A1 THR 89 HG23 0.05 -0.04 -0.22 -0.04 1.22 0.97 1pe9A1 THR 90 H 0.08 0.66 0.38 -0.55 8.28 8.85 1pe9A1 THR 90 HA 0.07 0.19 1.11 -0.75 4.39 5.01 1pe9A1 THR 90 HB 0.08 0.03 0.29 -0.04 4.32 4.67 1pe9A1 THR 90 HG23 0.06 0.04 -0.16 -0.04 1.22 1.11 1pe9A1 VAL 91 H 0.06 0.82 0.34 -0.55 8.24 8.90 1pe9A1 VAL 91 HA 0.13 0.22 0.97 -0.75 4.13 4.70 1pe9A1 VAL 91 HB 0.08 -0.07 0.29 -0.04 2.12 2.38 1pe9A1 VAL 91 HG13 0.20 -0.01 -0.11 -0.04 0.97 1.01 1pe9A1 VAL 91 HG23 0.19 0.01 -0.07 -0.04 0.95 1.04 1pe9A1 ILE 92 H 0.06 0.63 0.24 -0.55 8.25 8.63 1pe9A1 ILE 92 HA -0.01 0.36 1.11 -0.75 4.18 4.88 1pe9A1 ILE 92 HB 0.00 0.02 -0.19 -0.04 1.89 1.68 1pe9A1 ILE 92 HG12 -0.02 0.09 -0.23 -0.04 1.49 1.29 1pe9A1 ILE 92 HG13 -0.05 0.06 -0.03 -0.04 1.21 1.15 1pe9A1 ILE 92 HG23 0.02 -0.03 -0.06 -0.04 0.93 0.83 1pe9A1 ILE 92 HD13 -0.01 -0.03 -0.15 -0.04 0.88 0.64 1pe9A1 GLY 93 H -0.03 0.62 0.27 -0.55 8.43 8.76 1pe9A1 GLY 93 HA2 -0.06 -0.03 0.77 -0.51 4.01 4.18 1pe9A1 GLY 93 HA3 -0.05 0.31 0.44 -0.51 4.01 4.20 1pe9A1 LEU 94 H -0.06 0.63 0.43 -0.55 8.37 8.82 1pe9A1 LEU 94 HA -0.04 0.08 0.82 -0.75 4.35 4.46 1pe9A1 LEU 94 HB2 -0.05 0.01 0.16 -0.04 1.64 1.71 1pe9A1 LEU 94 HB3 -0.03 -0.06 0.05 -0.04 1.64 1.56 1pe9A1 LEU 94 HG -0.03 0.06 -0.12 -0.04 1.64 1.51 1pe9A1 LEU 94 HD13 -0.02 -0.00 -0.09 -0.04 0.93 0.77 1pe9A1 LEU 94 HD23 -0.02 0.00 -0.07 -0.04 0.89 0.77 1pe9A1 GLY 95 H -0.04 0.11 0.17 -0.55 8.43 8.12 1pe9A1 GLY 95 HA2 -0.04 0.08 0.37 -0.51 4.01 3.90 1pe9A1 GLY 95 HA3 -0.04 -0.05 0.42 -0.51 4.01 3.83 1pe9A1 THR 96 H -0.04 0.07 0.22 -0.55 8.28 7.98 1pe9A1 THR 96 HA -0.04 0.20 0.94 -0.75 4.39 4.74 1pe9A1 THR 96 HB -0.03 0.06 0.17 -0.04 4.32 4.48 1pe9A1 THR 96 HG23 -0.03 0.05 0.04 -0.04 1.22 1.23 1pe9A1 ASP 97 H -0.06 0.10 0.02 -0.55 8.40 7.91 1pe9A1 ASP 97 HA -0.09 0.32 0.97 -0.75 4.63 5.09 1pe9A1 ASP 97 HB2 -0.10 -0.01 0.13 -0.04 2.71 2.69 1pe9A1 ASP 97 HB3 -0.07 0.01 -0.11 -0.04 2.70 2.49 1pe9A1 ALA 98 H -0.07 0.22 -0.10 -0.55 8.40 7.90 1pe9A1 ALA 98 HA -0.17 0.14 0.52 -0.75 4.34 4.08 1pe9A1 ALA 98 HB3 -0.11 0.06 0.25 -0.04 1.41 1.56 1pe9A1 LYS 99 H -0.29 0.69 0.31 -0.55 8.42 8.57 1pe9A1 LYS 99 HA -0.04 0.20 0.94 -0.75 4.32 4.66 1pe9A1 LYS 99 HB2 -0.15 0.05 -0.41 -0.04 1.87 1.32 1pe9A1 LYS 99 HB3 -0.16 -0.05 -0.12 -0.04 1.79 1.42 1pe9A1 LYS 99 HG2 -0.02 -0.05 -0.34 -0.04 1.46 1.00 1pe9A1 LYS 99 HG3 0.09 0.03 -0.06 -0.04 1.46 1.48 1pe9A1 LYS 99 HD2 -0.46 0.03 -0.12 -0.04 1.69 1.10 1pe9A1 LYS 99 HD3 -0.18 -0.05 -0.13 -0.04 1.68 1.29 1pe9A1 LYS 99 HE2 -0.05 -0.03 -0.12 -0.04 2.99 2.75 1pe9A1 LYS 99 HE3 -0.24 -0.00 -0.09 -0.04 2.99 2.61 1pe9A1 PHE 100 H 0.18 0.75 0.46 -0.55 8.34 9.18 1pe9A1 PHE 100 HA -0.05 0.22 1.07 -0.75 4.62 5.12 1pe9A1 PHE 100 HB2 0.00 -0.01 0.20 -0.04 3.15 3.30 1pe9A1 PHE 100 HB3 -0.01 0.02 0.01 -0.04 3.06 3.04 1pe9A1 PHE 100 HD2 -0.09 0.02 -0.08 -0.04 7.28 7.09 1pe9A1 PHE 100 HE2 -0.65 -0.02 -0.14 -0.04 7.38 6.53 1pe9A1 PHE 100 HZ -0.63 0.02 -0.13 -0.04 7.32 6.54 1pe9A1 ILE 101 H 0.12 0.52 0.39 -0.55 8.25 8.73 1pe9A1 ILE 101 HA 0.13 0.28 0.95 -0.75 4.18 4.79 1pe9A1 ILE 101 HB 0.07 -0.01 0.10 -0.04 1.89 2.01 1pe9A1 ILE 101 HG12 0.01 0.06 -0.13 -0.04 1.49 1.39 1pe9A1 ILE 101 HG13 0.03 -0.13 -0.09 -0.04 1.21 0.98 1pe9A1 ILE 101 HG23 0.05 0.00 -0.21 -0.04 0.93 0.73 1pe9A1 ILE 101 HD13 -0.00 0.01 -0.08 -0.04 0.88 0.76 1pe9A1 ASN 102 H 0.11 0.27 0.15 -0.55 8.53 8.50 1pe9A1 ASN 102 HA 0.13 0.02 0.38 -0.75 4.76 4.53 1pe9A1 ASN 102 HB2 0.06 -0.08 -0.00 -0.04 2.88 2.82 1pe9A1 ASN 102 HB3 0.13 0.04 0.23 -0.04 2.79 3.15 1pe9A1 ASN 102 HD21 -0.01 0.07 -0.06 -0.04 7.03 6.98 1pe9A1 ASN 102 HD22 -0.02 -0.14 -0.11 -0.04 7.74 7.43 1pe9A1 GLY 103 H 0.09 0.25 -0.16 -0.55 8.43 8.06 1pe9A1 GLY 103 HA2 -0.07 0.08 0.60 -0.51 4.01 4.11 1pe9A1 GLY 103 HA3 0.02 0.06 0.35 -0.51 4.01 3.92 1pe9A1 SER 104 H -0.08 0.65 0.37 -0.55 8.46 8.85 1pe9A1 SER 104 HA -0.02 0.35 0.99 -0.75 4.49 5.06 1pe9A1 SER 104 HB2 -0.02 -0.12 -0.06 -0.04 3.95 3.70 1pe9A1 SER 104 HB3 0.04 -0.06 -0.26 -0.04 3.93 3.60 1pe9A1 LEU 105 H -0.07 0.66 0.29 -0.55 8.37 8.70 1pe9A1 LEU 105 HA -0.10 0.23 0.86 -0.75 4.35 4.58 1pe9A1 LEU 105 HB2 -0.12 -0.06 0.21 -0.04 1.64 1.64 1pe9A1 LEU 105 HB3 -0.12 0.02 0.00 -0.04 1.64 1.50 1pe9A1 LEU 105 HG -0.32 0.05 -0.02 -0.04 1.64 1.30 1pe9A1 LEU 105 HD13 -0.44 -0.01 -0.08 -0.04 0.93 0.36 1pe9A1 LEU 105 HD23 -0.51 0.01 -0.15 -0.04 0.89 0.20 1pe9A1 ILE 106 H -0.06 0.91 0.21 -0.55 8.25 8.77 1pe9A1 ILE 106 HA -0.02 0.12 0.97 -0.75 4.18 4.50 1pe9A1 ILE 106 HB -0.04 0.01 -0.19 -0.04 1.89 1.63 1pe9A1 ILE 106 HG12 -0.04 0.11 -0.44 -0.04 1.49 1.08 1pe9A1 ILE 106 HG13 -0.02 0.01 -0.27 -0.04 1.21 0.88 1pe9A1 ILE 106 HG23 -0.00 -0.03 -0.27 -0.04 0.93 0.58 1pe9A1 ILE 106 HD13 0.03 -0.00 -0.31 -0.04 0.88 0.56 1pe9A1 ILE 107 H -0.01 0.88 0.29 -0.55 8.25 8.86 1pe9A1 ILE 107 HA -0.02 0.28 0.86 -0.75 4.18 4.56 1pe9A1 ILE 107 HB 0.01 -0.08 0.28 -0.04 1.89 2.05 1pe9A1 ILE 107 HG12 -0.01 0.11 -0.15 -0.04 1.49 1.40 1pe9A1 ILE 107 HG13 -0.01 -0.03 -0.23 -0.04 1.21 0.90 1pe9A1 ILE 107 HG23 0.01 0.02 -0.16 -0.04 0.93 0.77 1pe9A1 ILE 107 HD13 0.01 -0.01 -0.15 -0.04 0.88 0.68 1pe9A1 ASP 108 H -0.02 0.32 -0.04 -0.55 8.40 8.12 1pe9A1 ASP 108 HA 0.00 0.09 0.76 -0.75 4.63 4.73 1pe9A1 ASP 108 HB2 -0.01 0.01 -0.12 -0.04 2.71 2.55 1pe9A1 ASP 108 HB3 -0.01 0.05 0.09 -0.04 2.70 2.78 1pe9A1 GLY 109 H 0.01 0.66 0.20 -0.55 8.43 8.76 1pe9A1 GLY 109 HA2 0.01 0.05 0.37 -0.51 4.01 3.94 1pe9A1 GLY 109 HA3 0.04 0.21 0.13 -0.51 4.01 3.88 1pe9A1 THR 110 H 0.01 -0.00 -0.39 -0.55 8.28 7.35 1pe9A1 THR 110 HA 0.02 0.11 0.39 -0.75 4.39 4.15 1pe9A1 THR 110 HB 0.00 -0.02 0.03 -0.04 4.32 4.29 1pe9A1 THR 110 HG23 0.01 0.01 -0.10 -0.04 1.22 1.09 1pe9A1 ASP 111 H 0.00 0.15 -0.19 -0.55 8.40 7.81 1pe9A1 ASP 111 HA 0.01 0.15 0.61 -0.75 4.63 4.65 1pe9A1 ASP 111 HB2 -0.00 0.03 0.16 -0.04 2.71 2.85 1pe9A1 ASP 111 HB3 -0.00 -0.03 0.05 -0.04 2.70 2.68 1pe9A1 GLY 112 H 0.02 0.57 -0.67 -0.55 8.43 7.81 1pe9A1 GLY 112 HA2 0.05 0.10 0.27 -0.51 4.01 3.92 1pe9A1 GLY 112 HA3 0.03 0.08 0.60 -0.51 4.01 4.21 1pe9A1 THR 113 H 0.00 -0.05 -0.21 -0.55 8.28 7.47 1pe9A1 THR 113 HA -0.02 -0.03 0.32 -0.75 4.39 3.91 1pe9A1 THR 113 HB -0.01 -0.04 -0.28 -0.04 4.32 3.94 1pe9A1 THR 113 HG23 -0.02 0.02 -0.36 -0.04 1.22 0.82 1pe9A1 ASN 114 H -0.05 0.26 0.32 -0.55 8.53 8.52 1pe9A1 ASN 114 HA -0.18 0.07 0.63 -0.75 4.76 4.53 1pe9A1 ASN 114 HB2 -0.71 0.04 0.22 -0.04 2.88 2.39 1pe9A1 ASN 114 HB3 -0.63 0.12 -0.04 -0.04 2.79 2.20 1pe9A1 ASN 114 HD21 -0.01 -0.08 0.03 -0.04 7.03 6.93 1pe9A1 ASN 114 HD22 -0.05 0.49 0.07 -0.04 7.74 8.20 1pe9A1 ASN 115 H 0.04 0.54 0.50 -0.55 8.53 9.07 1pe9A1 ASN 115 HA 0.13 0.10 0.65 -0.75 4.76 4.89 1pe9A1 ASN 115 HB2 0.02 0.04 0.06 -0.04 2.88 2.96 1pe9A1 ASN 115 HB3 0.02 0.06 0.36 -0.04 2.79 3.20 1pe9A1 ASN 115 HD21 0.06 -0.01 0.10 -0.04 7.03 7.14 1pe9A1 ASN 115 HD22 0.04 0.06 0.18 -0.04 7.74 7.98 1pe9A1 VAL 116 H 0.11 0.53 0.37 -0.55 8.24 8.71 1pe9A1 VAL 116 HA 0.08 0.28 1.16 -0.75 4.13 4.90 1pe9A1 VAL 116 HB 0.06 -0.11 -0.01 -0.04 2.12 2.02 1pe9A1 VAL 116 HG13 0.04 -0.00 -0.23 -0.04 0.97 0.73 1pe9A1 VAL 116 HG23 0.02 0.03 -0.36 -0.04 0.95 0.60 1pe9A1 ILE 117 H 0.09 0.78 0.45 -0.55 8.25 9.02 1pe9A1 ILE 117 HA 0.12 0.22 1.08 -0.75 4.18 4.85 1pe9A1 ILE 117 HB 0.12 -0.05 0.21 -0.04 1.89 2.12 1pe9A1 ILE 117 HG12 0.53 -0.01 -0.11 -0.04 1.49 1.87 1pe9A1 ILE 117 HG13 0.24 -0.16 -0.44 -0.04 1.21 0.81 1pe9A1 ILE 117 HG23 -0.07 0.03 -0.19 -0.04 0.93 0.65 1pe9A1 ILE 117 HD13 0.35 0.04 -0.31 -0.04 0.88 0.93 1pe9A1 ILE 118 H -0.09 0.65 0.37 -0.55 8.25 8.63 1pe9A1 ILE 118 HA -0.02 0.18 0.96 -0.75 4.18 4.55 1pe9A1 ILE 118 HB -0.08 -0.08 0.17 -0.04 1.89 1.86 1pe9A1 ILE 118 HG12 -0.00 -0.03 -0.28 -0.04 1.49 1.13 1pe9A1 ILE 118 HG13 -0.03 -0.03 -0.11 -0.04 1.21 1.00 1pe9A1 ILE 118 HG23 -0.03 -0.01 -0.10 -0.04 0.93 0.75 1pe9A1 ILE 118 HD13 0.01 0.05 -0.11 -0.04 0.88 0.79 1pe9A1 ARG 119 H -0.06 0.73 0.33 -0.55 8.46 8.91 1pe9A1 ARG 119 HA -0.20 0.29 1.03 -0.75 4.34 4.71 1pe9A1 ARG 119 HB2 -0.36 -0.03 -0.38 -0.04 1.90 1.08 1pe9A1 ARG 119 HB3 -0.14 -0.02 0.01 -0.04 1.80 1.61 1pe9A1 ARG 119 HG2 -0.16 -0.04 -0.12 -0.04 1.67 1.31 1pe9A1 ARG 119 HG3 -0.38 0.03 -0.01 -0.04 1.67 1.28 1pe9A1 ARG 119 HD2 -0.58 0.02 -0.16 -0.04 3.22 2.47 1pe9A1 ARG 119 HD3 -0.14 -0.00 -0.14 -0.04 3.22 2.89 1pe9A1 ASN 120 H -0.07 0.54 0.24 -0.55 8.53 8.70 1pe9A1 ASN 120 HA -0.02 0.34 0.60 -0.75 4.76 4.92 1pe9A1 ASN 120 HB2 -0.08 -0.04 -0.04 -0.04 2.88 2.68 1pe9A1 ASN 120 HB3 -0.05 0.04 0.28 -0.04 2.79 3.01 1pe9A1 ASN 120 HD21 -0.07 0.19 0.06 -0.04 7.03 7.17 1pe9A1 ASN 120 HD22 -0.06 0.47 0.06 -0.04 7.74 8.17 1pe9A1 VAL 121 H -0.01 0.15 -0.05 -0.55 8.24 7.78 1pe9A1 VAL 121 HA 0.02 0.29 0.95 -0.75 4.13 4.63 1pe9A1 VAL 121 HB 0.19 0.04 -0.15 -0.04 2.12 2.16 1pe9A1 VAL 121 HG13 0.07 0.03 -0.25 -0.04 0.97 0.78 1pe9A1 VAL 121 HG23 0.11 -0.02 -0.23 -0.04 0.95 0.77 1pe9A1 TYR 122 H 0.13 0.60 0.31 -0.55 8.29 8.78 1pe9A1 TYR 122 HA -0.01 0.14 0.97 -0.75 4.56 4.90 1pe9A1 TYR 122 HB2 -0.03 0.02 0.04 -0.04 3.06 3.05 1pe9A1 TYR 122 HB3 -0.03 0.02 0.18 -0.04 2.98 3.11 1pe9A1 TYR 122 HD2 -0.01 -0.00 -0.30 -0.04 7.15 6.79 1pe9A1 TYR 122 HE2 -0.01 -0.02 -0.12 -0.04 6.85 6.67 1pe9A1 ILE 123 H -0.22 0.81 0.42 -0.55 8.25 8.71 1pe9A1 ILE 123 HA 0.23 0.17 1.12 -0.75 4.18 4.95 1pe9A1 ILE 123 HB -0.06 -0.07 0.18 -0.04 1.89 1.90 1pe9A1 ILE 123 HG12 0.13 0.02 -0.14 -0.04 1.49 1.46 1pe9A1 ILE 123 HG13 0.07 -0.06 -0.39 -0.04 1.21 0.80 1pe9A1 ILE 123 HG23 0.03 0.03 -0.11 -0.04 0.93 0.84 1pe9A1 ILE 123 HD13 -0.07 0.01 -0.12 -0.04 0.88 0.66 1pe9A1 GLN 124 H 0.24 0.60 0.30 -0.55 8.47 9.07 1pe9A1 GLN 124 HA 0.12 0.20 0.84 -0.75 4.36 4.76 1pe9A1 GLN 124 HB2 0.36 -0.07 0.09 -0.04 2.15 2.48 1pe9A1 GLN 124 HB3 0.18 -0.09 0.25 -0.04 2.02 2.32 1pe9A1 GLN 124 HG2 0.18 0.20 -0.15 -0.04 2.40 2.59 1pe9A1 GLN 124 HG3 0.20 0.08 -0.17 -0.04 2.39 2.46 1pe9A1 GLN 124 HE21 0.12 -0.05 0.01 -0.04 6.97 7.01 1pe9A1 GLN 124 HE22 0.14 0.04 0.01 -0.04 7.69 7.84 1pe9A1 THR 125 H 0.02 0.42 0.24 -0.55 8.28 8.41 1pe9A1 THR 125 HA 0.05 0.07 0.32 -0.75 4.39 4.07 1pe9A1 THR 125 HB 0.11 0.09 -0.01 -0.04 4.32 4.48 1pe9A1 THR 125 HG23 -0.23 -0.02 -0.05 -0.04 1.22 0.88 1pe9A1 PRO 126 HA 0.15 -0.04 0.57 -0.51 4.44 4.61 1pe9A1 PRO 126 HB2 0.13 -0.03 -0.21 -0.04 2.28 2.14 1pe9A1 PRO 126 HB3 0.09 -0.03 -0.09 -0.04 2.02 1.94 1pe9A1 PRO 126 HG2 0.26 0.00 -0.23 -0.04 2.03 2.02 1pe9A1 PRO 126 HG3 0.16 0.14 -0.31 -0.04 2.03 1.98 1pe9A1 PRO 126 HD2 0.13 -0.01 -0.14 -0.04 3.68 3.61 1pe9A1 PRO 126 HD3 0.09 0.34 0.08 -0.04 3.65 4.12 1pe9A1 ILE 127 H 0.10 0.08 0.13 -0.55 8.25 8.01 1pe9A1 ILE 127 HA -0.00 0.33 0.85 -0.75 4.18 4.60 1pe9A1 ILE 127 HB -0.10 -0.08 0.13 -0.04 1.89 1.80 1pe9A1 ILE 127 HG12 -0.04 0.04 -0.14 -0.04 1.49 1.31 1pe9A1 ILE 127 HG13 -0.69 -0.03 -0.05 -0.04 1.21 0.41 1pe9A1 ILE 127 HG23 -0.26 -0.02 -0.26 -0.04 0.93 0.35 1pe9A1 ILE 127 HD13 -0.47 0.05 -0.14 -0.04 0.88 0.29 1pe9A1 ASP 128 H 0.05 0.74 0.26 -0.55 8.40 8.91 1pe9A1 ASP 128 HA 0.32 -0.01 0.49 -0.75 4.63 4.67 1pe9A1 ASP 128 HB2 0.13 -0.04 0.09 -0.04 2.71 2.86 1pe9A1 ASP 128 HB3 -0.02 0.10 0.18 -0.04 2.70 2.92 1pe9A1 VAL 129 H 0.16 0.14 0.14 -0.55 8.24 8.13 1pe9A1 VAL 129 HA 0.04 0.14 0.37 -0.75 4.13 3.92 1pe9A1 VAL 129 HB 0.10 0.07 0.04 -0.04 2.12 2.30 1pe9A1 VAL 129 HG13 0.14 0.04 0.07 -0.04 0.97 1.17 1pe9A1 VAL 129 HG23 0.16 -0.03 -0.34 -0.04 0.95 0.69 1pe9A1 GLU 130 H 0.17 -0.05 -0.57 -0.55 8.60 7.60 1pe9A1 GLU 130 HA 0.11 0.26 0.66 -0.75 4.29 4.57 1pe9A1 GLU 130 HB2 0.19 0.02 -0.28 -0.04 2.09 1.98 1pe9A1 GLU 130 HB3 0.32 -0.16 0.07 -0.04 1.99 2.19 1pe9A1 GLU 130 HG2 0.19 0.11 -0.04 -0.04 2.34 2.56 1pe9A1 GLU 130 HG3 0.16 0.12 0.05 -0.04 2.34 2.64 1pe9A1 PRO 131 HA 0.04 0.04 0.47 -0.51 4.44 4.48 1pe9A1 PRO 131 HB2 -0.16 -0.10 -0.12 -0.04 2.28 1.85 1pe9A1 PRO 131 HB3 -0.16 0.15 -0.16 -0.04 2.02 1.80 1pe9A1 PRO 131 HG2 -1.24 0.01 -0.24 -0.04 2.03 0.51 1pe9A1 PRO 131 HG3 -0.36 0.01 -0.02 -0.04 2.03 1.62 1pe9A1 PRO 131 HD2 -0.52 0.08 -0.04 -0.04 3.68 3.15 1pe9A1 PRO 131 HD3 -0.24 0.21 -0.34 -0.04 3.65 3.24 1pe9A1 HIS 132 H -0.18 0.45 0.31 -0.55 8.41 8.45 1pe9A1 HIS 132 HA 0.20 0.13 0.85 -0.75 4.63 5.06 1pe9A1 HIS 132 HB2 -0.04 0.03 0.01 -0.04 3.26 3.22 1pe9A1 HIS 132 HB3 -0.11 -0.01 0.06 -0.04 3.20 3.09 1pe9A1 HIS 132 HD2 -0.09 0.01 -0.18 -0.04 6.97 6.67 1pe9A1 HIS 132 HE1 -0.16 -0.05 -0.48 -0.04 7.75 7.03 1pe9A1 TYR 133 H 0.17 0.14 0.14 -0.55 8.29 8.18 1pe9A1 TYR 133 HA -0.41 0.27 0.79 -0.75 4.56 4.46 1pe9A1 TYR 133 HB2 -1.45 0.03 -0.07 -0.04 3.06 1.52 1pe9A1 TYR 133 HB3 -0.41 -0.02 0.04 -0.04 2.98 2.55 1pe9A1 TYR 133 HD2 -1.50 -0.00 -0.32 -0.04 7.15 5.28 1pe9A1 TYR 133 HE2 -0.37 -0.02 -0.10 -0.04 6.85 6.32 1pe9A1 GLU 134 H -0.85 0.59 0.10 -0.55 8.60 7.89 1pe9A1 GLU 134 HA -0.09 0.13 0.84 -0.75 4.29 4.42 1pe9A1 GLU 134 HB2 -0.24 0.01 0.03 -0.04 2.09 1.86 1pe9A1 GLU 134 HB3 -0.11 0.03 -0.06 -0.04 1.99 1.81 1pe9A1 GLU 134 HG2 -0.00 0.03 -0.23 -0.04 2.34 2.10 1pe9A1 GLU 134 HG3 -0.11 0.03 -0.44 -0.04 2.34 1.77 1pe9A1 LYS 135 H 0.03 0.18 0.03 -0.55 8.42 8.11 1pe9A1 LYS 135 HA 0.15 -0.05 0.40 -0.75 4.32 4.06 1pe9A1 GLY 136 H -0.08 0.06 0.26 -0.55 8.43 8.12 1pe9A1 GLY 136 HA2 -0.05 -0.00 0.36 -0.51 4.01 3.81 1pe9A1 GLY 136 HA3 -0.05 0.17 0.73 -0.51 4.01 4.35 1pe9A1 ASP 137 H -0.29 0.19 0.21 -0.55 8.40 7.96 1pe9A1 ASP 137 HA -0.11 0.14 0.76 -0.75 4.63 4.66 1pe9A1 ASP 137 HB2 -0.12 -0.01 -0.27 -0.04 2.71 2.27 1pe9A1 ASP 137 HB3 -0.21 0.06 -0.06 -0.04 2.70 2.45 1pe9A1 GLY 138 H -0.59 -0.09 0.21 -0.55 8.43 7.42 1pe9A1 GLY 138 HA2 -0.76 -0.03 0.31 -0.51 4.01 3.02 1pe9A1 GLY 138 HA3 -0.25 0.16 0.59 -0.51 4.01 3.99 1pe9A1 TRP 139 H 0.02 0.16 0.17 -0.55 7.97 7.77 1pe9A1 TRP 139 HA -0.16 0.12 0.53 -0.75 4.62 4.36 1pe9A1 TRP 139 HB2 -0.08 -0.04 0.23 -0.04 3.23 3.30 1pe9A1 TRP 139 HB3 -0.14 0.08 -0.06 -0.04 3.23 3.06 1pe9A1 TRP 139 HD1 0.13 0.16 -0.25 -0.04 7.22 7.22 1pe9A1 TRP 139 HE1 0.17 0.38 0.02 -0.04 10.20 10.72 1pe9A1 TRP 139 HE3 0.10 0.05 -0.57 -0.04 7.59 7.13 1pe9A1 TRP 139 HZ2 0.03 -0.04 -0.16 -0.04 7.44 7.23 1pe9A1 TRP 139 HZ3 0.19 0.08 -0.10 -0.04 7.13 7.26 1pe9A1 TRP 139 HH2 0.07 -0.03 -0.07 -0.04 7.19 7.12 1pe9A1 ASN 140 H -0.18 0.64 0.30 -0.55 8.53 8.74 1pe9A1 ASN 140 HA -0.15 0.14 0.93 -0.75 4.76 4.93 1pe9A1 ASN 140 HB2 -0.73 0.00 0.04 -0.04 2.88 2.15 1pe9A1 ASN 140 HB3 -0.30 0.03 -0.08 -0.04 2.79 2.41 1pe9A1 ASN 140 HD21 -0.08 -0.01 -0.09 -0.04 7.03 6.81 1pe9A1 ASN 140 HD22 -0.07 -0.02 -0.06 -0.04 7.74 7.56 1pe9A1 ALA 141 H -0.09 0.19 0.03 -0.55 8.40 7.99 1pe9A1 ALA 141 HA -0.08 0.06 0.65 -0.75 4.34 4.22 1pe9A1 ALA 141 HB3 -0.00 0.05 -0.54 -0.04 1.41 0.88 1pe9A1 GLU 142 H -0.24 0.05 0.06 -0.55 8.60 7.92 1pe9A1 GLU 142 HA -0.20 0.23 0.77 -0.75 4.29 4.34 1pe9A1 GLU 142 HB2 -0.26 0.02 -0.05 -0.04 2.09 1.76 1pe9A1 GLU 142 HB3 -1.55 -0.04 0.03 -0.04 1.99 0.39 1pe9A1 GLU 142 HG2 -1.73 -0.01 -0.11 -0.04 2.34 0.45 1pe9A1 GLU 142 HG3 -1.44 0.01 -0.27 -0.04 2.34 0.59 1pe9A1 TRP 143 H -0.31 0.01 -0.02 -0.55 7.97 7.11 1pe9A1 TRP 143 HA 0.02 0.15 0.72 -0.75 4.62 4.76 1pe9A1 TRP 143 HB2 0.00 0.03 -0.12 -0.04 3.23 3.11 1pe9A1 TRP 143 HB3 -0.03 0.12 -0.11 -0.04 3.23 3.16 1pe9A1 TRP 143 HD1 -0.04 0.00 -0.12 -0.04 7.22 7.03 1pe9A1 TRP 143 HE1 -0.17 -0.06 -0.06 -0.04 10.20 9.87 1pe9A1 TRP 143 HE3 -0.06 0.05 -0.18 -0.04 7.59 7.35 1pe9A1 TRP 143 HZ2 -1.34 0.00 -0.07 -0.04 7.44 6.00 1pe9A1 TRP 143 HZ3 -0.09 0.03 -0.10 -0.04 7.13 6.93 1pe9A1 TRP 143 HH2 -0.33 0.01 -0.06 -0.04 7.19 6.77 1pe9A1 ASP 144 H 0.22 0.07 0.03 -0.55 8.40 8.17 1pe9A1 ASP 144 HA 0.11 0.40 0.83 -0.75 4.63 5.22 1pe9A1 ASP 144 HB2 0.03 0.06 -0.24 -0.04 2.71 2.52 1pe9A1 ASP 144 HB3 0.07 -0.14 -0.16 -0.04 2.70 2.43 1pe9A1 ALA 145 H -0.01 0.43 0.28 -0.55 8.40 8.55 1pe9A1 ALA 145 HA 0.02 0.21 0.74 -0.75 4.34 4.56 1pe9A1 ALA 145 HB3 -0.07 0.01 0.11 -0.04 1.41 1.43 1pe9A1 MET 146 H -0.02 0.47 0.27 -0.55 8.47 8.64 1pe9A1 MET 146 HA -0.03 0.30 0.83 -0.75 4.52 4.87 1pe9A1 MET 146 HB2 -0.06 0.04 -0.11 -0.04 2.15 1.98 1pe9A1 MET 146 HB3 -0.04 -0.07 0.05 -0.04 2.03 1.93 1pe9A1 MET 146 HG2 -0.01 -0.06 -0.35 -0.04 2.63 2.16 1pe9A1 MET 146 HG3 -0.04 0.15 0.01 -0.04 2.56 2.64 1pe9A1 MET 146 HE3 -0.06 0.01 -0.09 -0.04 2.10 1.92 1pe9A1 ASN 147 H -0.01 0.67 0.29 -0.55 8.53 8.93 1pe9A1 ASN 147 HA 0.01 0.17 0.99 -0.75 4.76 5.18 1pe9A1 ASN 147 HB2 0.04 -0.02 -0.22 -0.04 2.88 2.64 1pe9A1 ASN 147 HB3 0.02 -0.01 -0.01 -0.04 2.79 2.75 1pe9A1 ASN 147 HD21 -0.01 -0.05 -0.19 -0.04 7.03 6.74 1pe9A1 ASN 147 HD22 0.03 0.02 -0.18 -0.04 7.74 7.57 1pe9A1 ILE 148 H 0.01 0.73 0.29 -0.55 8.25 8.73 1pe9A1 ILE 148 HA 0.01 0.28 0.96 -0.75 4.18 4.68 1pe9A1 ILE 148 HB 0.03 -0.11 0.28 -0.04 1.89 2.05 1pe9A1 ILE 148 HG12 0.02 0.07 -0.13 -0.04 1.49 1.41 1pe9A1 ILE 148 HG13 0.02 -0.02 -0.23 -0.04 1.21 0.94 1pe9A1 ILE 148 HG23 0.04 0.01 -0.10 -0.04 0.93 0.83 1pe9A1 ILE 148 HD13 0.04 -0.01 -0.14 -0.04 0.88 0.73 1pe9A1 THR 149 H 0.01 0.73 0.28 -0.55 8.28 8.76 1pe9A1 THR 149 HA -0.00 0.31 0.90 -0.75 4.39 4.84 1pe9A1 THR 149 HB -0.02 -0.00 -0.34 -0.04 4.32 3.91 1pe9A1 THR 149 HG23 -0.01 0.02 -0.22 -0.04 1.22 0.97 1pe9A1 ASN 150 H -0.01 0.10 0.14 -0.55 8.53 8.21 1pe9A1 ASN 150 HA 0.00 0.14 0.43 -0.75 4.76 4.58 1pe9A1 ASN 150 HB2 0.01 -0.16 -0.08 -0.04 2.88 2.61 1pe9A1 ASN 150 HB3 0.01 0.11 0.11 -0.04 2.79 2.98 1pe9A1 ASN 150 HD21 -0.01 0.05 -0.05 -0.04 7.03 6.98 1pe9A1 ASN 150 HD22 -0.00 -0.07 -0.09 -0.04 7.74 7.54 1pe9A1 GLY 151 H 0.02 0.29 -0.14 -0.55 8.43 8.07 1pe9A1 GLY 151 HA2 0.06 0.16 -0.14 -0.51 4.01 3.59 1pe9A1 GLY 151 HA3 0.07 0.08 0.35 -0.51 4.01 4.00 1pe9A1 ALA 152 H 0.05 0.13 -0.39 -0.55 8.40 7.65 1pe9A1 ALA 152 HA 0.04 0.39 0.45 -0.75 4.34 4.46 1pe9A1 ALA 152 HB3 0.03 -0.07 -0.08 -0.04 1.41 1.25 1pe9A1 HIS 153 H -0.15 0.34 0.34 -0.55 8.41 8.39 1pe9A1 HIS 153 HA 0.11 0.22 0.81 -0.75 4.63 5.01 1pe9A1 HIS 153 HB2 0.26 -0.04 0.05 -0.04 3.26 3.49 1pe9A1 HIS 153 HB3 0.15 0.04 -0.16 -0.04 3.20 3.19 1pe9A1 HIS 153 HD2 0.11 0.28 0.06 -0.04 6.97 7.37 1pe9A1 HIS 153 HE1 0.10 -0.02 0.00 -0.04 7.75 7.78 1pe9A1 HIS 154 H 0.15 0.44 0.36 -0.55 8.41 8.82 1pe9A1 HIS 154 HA 0.24 0.21 0.57 -0.75 4.63 4.89 1pe9A1 HIS 154 HB2 0.10 -0.03 0.18 -0.04 3.26 3.47 1pe9A1 HIS 154 HB3 0.13 -0.05 0.22 -0.04 3.20 3.45 1pe9A1 HIS 154 HD2 0.09 0.22 -0.29 -0.04 6.97 6.94 1pe9A1 HIS 154 HE1 -0.45 0.06 0.00 -0.04 7.75 7.32 1pe9A1 VAL 155 H 0.18 0.45 0.35 -0.55 8.24 8.67 1pe9A1 VAL 155 HA 0.17 0.34 1.06 -0.75 4.13 4.95 1pe9A1 VAL 155 HB 0.12 -0.09 0.03 -0.04 2.12 2.14 1pe9A1 VAL 155 HG13 0.08 -0.00 -0.22 -0.04 0.97 0.79 1pe9A1 VAL 155 HG23 0.08 -0.01 -0.37 -0.04 0.95 0.61 1pe9A1 TRP 156 H 0.28 0.71 0.41 -0.55 7.97 8.82 1pe9A1 TRP 156 HA 0.04 0.19 1.14 -0.75 4.62 5.24 1pe9A1 TRP 156 HB2 0.08 -0.02 -0.01 -0.04 3.23 3.23 1pe9A1 TRP 156 HB3 0.06 0.01 0.15 -0.04 3.23 3.41 1pe9A1 TRP 156 HD1 -0.02 0.13 0.00 -0.04 7.22 7.30 1pe9A1 TRP 156 HE1 -0.09 -0.06 -0.12 -0.04 10.20 9.89 1pe9A1 TRP 156 HE3 0.05 0.00 -0.19 -0.04 7.59 7.42 1pe9A1 TRP 156 HZ2 0.04 -0.05 -0.09 -0.04 7.44 7.31 1pe9A1 TRP 156 HZ3 0.04 0.21 -0.46 -0.04 7.13 6.88 1pe9A1 TRP 156 HH2 0.05 -0.01 -0.17 -0.04 7.19 7.01 1pe9A1 ILE 157 H 0.11 0.69 0.40 -0.55 8.25 8.91 1pe9A1 ILE 157 HA -0.21 0.28 0.96 -0.75 4.18 4.46 1pe9A1 ILE 157 HB -0.05 -0.06 0.25 -0.04 1.89 2.00 1pe9A1 ILE 157 HG12 -0.04 0.05 -0.08 -0.04 1.49 1.38 1pe9A1 ILE 157 HG13 0.02 -0.05 -0.27 -0.04 1.21 0.88 1pe9A1 ILE 157 HG23 -0.12 -0.01 -0.10 -0.04 0.93 0.66 1pe9A1 ILE 157 HD13 0.00 -0.01 -0.13 -0.04 0.88 0.70 1pe9A1 ASP 158 H -0.47 0.69 0.35 -0.55 8.40 8.42 1pe9A1 ASP 158 HA -0.36 0.35 1.06 -0.75 4.63 4.93 1pe9A1 ASP 158 HB2 -1.62 -0.02 -0.24 -0.04 2.71 0.79 1pe9A1 ASP 158 HB3 -1.11 0.02 -0.00 -0.04 2.70 1.56 1pe9A1 HIS 159 H -0.36 0.48 0.10 -0.55 8.41 8.08 1pe9A1 HIS 159 HA -0.13 0.44 0.42 -0.75 4.63 4.61 1pe9A1 HIS 159 HB2 -0.16 -0.03 -0.21 -0.04 3.26 2.82 1pe9A1 HIS 159 HB3 -0.10 -0.10 0.25 -0.04 3.20 3.21 1pe9A1 HIS 159 HD2 -0.06 -0.08 -0.09 -0.04 6.97 6.70 1pe9A1 HIS 159 HE1 -0.03 0.27 0.06 -0.04 7.75 8.01 1pe9A1 VAL 160 H -0.17 0.10 -0.16 -0.55 8.24 7.47 1pe9A1 VAL 160 HA -0.06 0.27 0.96 -0.75 4.13 4.54 1pe9A1 VAL 160 HB -0.14 -0.09 -0.07 -0.04 2.12 1.79 1pe9A1 VAL 160 HG13 -0.09 0.03 -0.19 -0.04 0.97 0.68 1pe9A1 VAL 160 HG23 -0.11 0.02 -0.20 -0.04 0.95 0.61 1pe9A1 THR 161 H -0.09 0.63 0.42 -0.55 8.28 8.68 1pe9A1 THR 161 HA -0.20 0.35 1.20 -0.75 4.39 4.99 1pe9A1 THR 161 HB -0.17 -0.04 0.19 -0.04 4.32 4.26 1pe9A1 THR 161 HG23 -0.37 0.01 -0.15 -0.04 1.22 0.66 1pe9A1 ILE 162 H -0.26 0.71 0.47 -0.55 8.25 8.62 1pe9A1 ILE 162 HA -0.31 0.37 1.05 -0.75 4.18 4.54 1pe9A1 ILE 162 HB -0.18 -0.07 0.15 -0.04 1.89 1.74 1pe9A1 ILE 162 HG12 -0.14 0.09 -0.04 -0.04 1.49 1.37 1pe9A1 ILE 162 HG13 -0.16 -0.09 -0.39 -0.04 1.21 0.53 1pe9A1 ILE 162 HG23 -0.20 0.01 -0.04 -0.04 0.93 0.65 1pe9A1 ILE 162 HD13 -0.10 0.00 -0.16 -0.04 0.88 0.58 1pe9A1 SER 163 H -0.28 0.53 0.38 -0.55 8.46 8.54 1pe9A1 SER 163 HA -0.16 0.27 0.81 -0.75 4.49 4.66 1pe9A1 SER 163 HB2 -0.20 0.01 -0.10 -0.04 3.95 3.62 1pe9A1 SER 163 HB3 -0.20 -0.05 -0.02 -0.04 3.93 3.62 1pe9A1 ASP 164 H -0.06 0.61 0.40 -0.55 8.40 8.80 1pe9A1 ASP 164 HA -0.01 0.05 0.60 -0.75 4.63 4.52 1pe9A1 ASP 164 HB2 0.04 0.03 0.22 -0.04 2.71 2.96 1pe9A1 ASP 164 HB3 0.15 0.24 0.12 -0.04 2.70 3.16 1pe9A1 GLY 165 H 0.08 0.04 -0.27 -0.55 8.43 7.74 1pe9A1 GLY 165 HA2 0.17 0.04 0.23 -0.51 4.01 3.94 1pe9A1 GLY 165 HA3 0.20 0.01 0.28 -0.51 4.01 3.99 1pe9A1 ASN 166 H 0.14 0.14 0.15 -0.55 8.53 8.42 1pe9A1 ASN 166 HA 0.08 0.09 0.46 -0.75 4.76 4.64 1pe9A1 ASN 166 HB2 0.09 0.01 0.16 -0.04 2.88 3.09 1pe9A1 ASN 166 HB3 0.06 -0.02 0.09 -0.04 2.79 2.89 1pe9A1 ASN 166 HD21 0.07 -0.01 -0.01 -0.04 7.03 7.04 1pe9A1 ASN 166 HD22 0.05 -0.01 0.02 -0.04 7.74 7.75 1pe9A1 PHE 167 H 0.27 0.50 -0.50 -0.55 8.34 8.05 1pe9A1 PHE 167 HA 0.08 0.14 0.84 -0.75 4.62 4.92 1pe9A1 PHE 167 HB2 0.11 -0.05 -0.10 -0.04 3.15 3.07 1pe9A1 PHE 167 HB3 0.22 0.06 0.13 -0.04 3.06 3.43 1pe9A1 PHE 167 HD2 0.03 -0.02 -0.13 -0.04 7.28 7.13 1pe9A1 PHE 167 HE2 0.13 -0.04 -0.11 -0.04 7.38 7.31 1pe9A1 PHE 167 HZ 0.14 0.02 -0.15 -0.04 7.32 7.29 1pe9A1 THR 168 H -0.16 0.15 -0.05 -0.55 8.28 7.67 1pe9A1 THR 168 HA 0.18 0.20 0.72 -0.75 4.39 4.74 1pe9A1 THR 168 HB 0.04 -0.12 0.04 -0.04 4.32 4.23 1pe9A1 THR 168 HG23 0.14 0.07 -0.11 -0.04 1.22 1.28 1pe9A1 ASP 169 H -0.04 0.17 0.09 -0.55 8.40 8.08 1pe9A1 ASP 169 HA -1.08 0.10 0.32 -0.75 4.63 3.22 1pe9A1 ASP 169 HB2 -0.55 0.02 0.07 -0.04 2.71 2.21 1pe9A1 ASP 169 HB3 -0.38 0.07 0.07 -0.04 2.70 2.42 1pe9A1 ASP 170 H -0.29 0.03 -0.38 -0.55 8.40 7.21 1pe9A1 ASP 170 HA -0.15 0.15 0.49 -0.75 4.63 4.37 1pe9A1 ASP 170 HB2 -0.10 0.06 0.07 -0.04 2.71 2.69 1pe9A1 ASP 170 HB3 -0.16 -0.01 0.02 -0.04 2.70 2.51 1pe9A1 MET 171 H -0.38 0.45 -0.37 -0.55 8.47 7.63 1pe9A1 MET 171 HA -0.15 0.14 0.64 -0.75 4.52 4.40 1pe9A1 MET 171 HB2 -1.01 0.16 0.03 -0.04 2.15 1.29 1pe9A1 MET 171 HB3 -0.49 -0.02 0.10 -0.04 2.03 1.57 1pe9A1 MET 171 HG2 -0.18 0.02 -0.03 -0.04 2.63 2.40 1pe9A1 MET 171 HG3 -0.25 -0.14 -0.11 -0.04 2.56 2.01 1pe9A1 MET 171 HE3 -0.08 0.03 0.07 -0.04 2.10 2.07 1pe9A1 TYR 172 H -0.11 0.27 -0.38 -0.55 8.29 7.52 1pe9A1 TYR 172 HA 0.16 -0.01 0.38 -0.75 4.56 4.34 1pe9A1 TYR 172 HB2 0.03 0.08 0.07 -0.04 3.06 3.19 1pe9A1 TYR 172 HB3 0.08 0.04 -0.05 -0.04 2.98 3.02 1pe9A1 TYR 172 HD2 0.17 0.04 -0.02 -0.04 7.15 7.31 1pe9A1 TYR 172 HE2 0.02 0.03 0.00 -0.04 6.85 6.86 1pe9A1 THR 173 H 0.24 0.09 0.18 -0.55 8.28 8.25 1pe9A1 THR 173 HA 0.08 0.20 0.70 -0.75 4.39 4.61 1pe9A1 THR 173 HB -0.00 -0.05 0.17 -0.04 4.32 4.39 1pe9A1 THR 173 HG23 0.10 0.02 0.02 -0.04 1.22 1.32 1pe9A1 THR 174 H -0.01 0.22 0.16 -0.55 8.28 8.11 1pe9A1 THR 174 HA 0.05 0.18 0.88 -0.75 4.39 4.75 1pe9A1 THR 174 HB 0.02 -0.01 0.01 -0.04 4.32 4.29 1pe9A1 THR 174 HG23 0.08 -0.04 -0.37 -0.04 1.22 0.85 1pe9A1 LYS 175 H 0.07 0.77 0.16 -0.55 8.42 8.87 1pe9A1 LYS 175 HA -0.11 0.12 0.83 -0.75 4.32 4.41 1pe9A1 LYS 175 HB2 -0.90 0.04 -0.14 -0.04 1.87 0.83 1pe9A1 LYS 175 HB3 -0.65 0.03 0.03 -0.04 1.79 1.16 1pe9A1 LYS 175 HG2 0.09 -0.01 -0.19 -0.04 1.46 1.31 1pe9A1 LYS 175 HG3 -0.23 -0.02 0.05 -0.04 1.46 1.23 1pe9A1 LYS 175 HD2 -1.15 0.01 -0.07 -0.04 1.69 0.44 1pe9A1 LYS 175 HD3 -0.26 -0.01 -0.04 -0.04 1.68 1.33 1pe9A1 LYS 175 HE2 -1.73 -0.01 -0.07 -0.04 2.99 1.14 1pe9A1 LYS 175 HE3 -0.83 0.04 -0.03 -0.04 2.99 2.14 1pe9A1 ASP 176 H 0.05 0.19 0.10 -0.55 8.40 8.19 1pe9A1 ASP 176 HA 0.07 0.05 0.32 -0.75 4.63 4.31 1pe9A1 ASP 176 HB2 0.32 0.19 -0.04 -0.04 2.71 3.15 1pe9A1 ASP 176 HB3 0.06 0.01 0.20 -0.04 2.70 2.92 1pe9A1 GLY 177 H 0.09 0.04 -0.29 -0.55 8.43 7.72 1pe9A1 GLY 177 HA2 0.07 0.00 0.20 -0.51 4.01 3.77 1pe9A1 GLY 177 HA3 0.07 0.11 0.38 -0.51 4.01 4.07 1pe9A1 GLU 178 H 0.26 0.31 -0.47 -0.55 8.60 8.16 1pe9A1 GLU 178 HA 0.16 0.17 0.87 -0.75 4.29 4.73 1pe9A1 GLU 178 HB2 0.43 0.08 -0.02 -0.04 2.09 2.53 1pe9A1 GLU 178 HB3 0.26 -0.01 0.03 -0.04 1.99 2.23 1pe9A1 GLU 178 HG2 0.11 0.03 -0.02 -0.04 2.34 2.42 1pe9A1 GLU 178 HG3 0.14 0.06 -0.49 -0.04 2.34 2.01 1pe9A1 THR 179 H 0.16 0.15 0.12 -0.55 8.28 8.16 1pe9A1 THR 179 HA 0.13 0.12 0.41 -0.75 4.39 4.30 1pe9A1 THR 179 HB 0.12 -0.03 0.13 -0.04 4.32 4.50 1pe9A1 THR 179 HG23 0.14 0.02 -0.16 -0.04 1.22 1.18 1pe9A1 TYR 180 H 0.09 0.73 0.28 -0.55 8.29 8.84 1pe9A1 TYR 180 HA -0.48 0.06 0.52 -0.75 4.56 3.91 1pe9A1 TYR 180 HB2 -0.30 -0.07 -0.17 -0.04 3.06 2.48 1pe9A1 TYR 180 HB3 -0.23 -0.08 0.12 -0.04 2.98 2.74 1pe9A1 TYR 180 HD2 -1.13 -0.03 -0.06 -0.04 7.15 5.89 1pe9A1 TYR 180 HE2 -0.96 0.03 -0.08 -0.04 6.85 5.79 1pe9A1 VAL 181 H -0.08 0.36 0.03 -0.55 8.24 8.00 1pe9A1 VAL 181 HA -1.16 -0.04 0.39 -0.75 4.13 2.58 1pe9A1 VAL 181 HB -0.10 0.11 -0.02 -0.04 2.12 2.07 1pe9A1 VAL 181 HG13 -0.01 -0.03 -0.03 -0.04 0.97 0.85 1pe9A1 VAL 181 HG23 -0.02 0.04 0.05 -0.04 0.95 0.97 1pe9A1 GLN 182 H -0.71 0.10 0.22 -0.55 8.47 7.54 1pe9A1 GLN 182 HA -0.22 0.19 0.93 -0.75 4.36 4.50 1pe9A1 GLN 182 HB2 -0.09 0.00 0.05 -0.04 2.15 2.07 1pe9A1 GLN 182 HB3 -0.18 -0.15 0.14 -0.04 2.02 1.80 1pe9A1 GLN 182 HG2 -0.47 0.12 -0.11 -0.04 2.40 1.90 1pe9A1 GLN 182 HG3 -0.48 0.18 -0.28 -0.04 2.39 1.77 1pe9A1 GLN 182 HE21 -0.04 -0.07 -0.08 -0.04 6.97 6.73 1pe9A1 GLN 182 HE22 -0.14 0.43 0.01 -0.04 7.69 7.95 1pe9A1 HIS 183 H 0.20 0.06 0.08 -0.55 8.41 8.21 1pe9A1 HIS 183 HA 0.21 0.35 0.93 -0.75 4.63 5.36 1pe9A1 HIS 183 HB2 0.34 -0.13 0.12 -0.04 3.26 3.56 1pe9A1 HIS 183 HB3 0.30 0.12 -0.03 -0.04 3.20 3.55 1pe9A1 HIS 183 HD2 0.23 0.31 -0.13 -0.04 6.97 7.33 1pe9A1 HIS 183 HE1 0.33 0.28 -0.02 -0.04 7.75 8.30 1pe9A1 ASP 184 H 0.28 0.35 0.01 -0.55 8.40 8.48 1pe9A1 ASP 184 HA 0.11 0.11 0.62 -0.75 4.63 4.71 1pe9A1 ASP 184 HB2 0.04 -0.16 -0.67 -0.04 2.71 1.87 1pe9A1 ASP 184 HB3 0.13 0.50 -0.36 -0.04 2.70 2.92 1pe9A1 GLY 185 H 0.10 0.05 -0.07 -0.55 8.43 7.97 1pe9A1 GLY 185 HA2 0.23 0.58 0.66 -0.51 4.01 4.97 1pe9A1 GLY 185 HA3 0.09 -0.07 0.20 -0.51 4.01 3.72 1pe9A1 ALA 186 H -0.01 0.57 0.38 -0.55 8.40 8.79 1pe9A1 ALA 186 HA -0.29 0.06 0.79 -0.75 4.34 4.14 1pe9A1 ALA 186 HB3 -0.38 0.00 0.06 -0.04 1.41 1.06 1pe9A1 LEU 187 H -0.02 0.56 0.29 -0.55 8.37 8.65 1pe9A1 LEU 187 HA -0.02 0.32 1.04 -0.75 4.35 4.94 1pe9A1 LEU 187 HB2 -0.03 -0.01 -0.08 -0.04 1.64 1.48 1pe9A1 LEU 187 HB3 0.01 -0.02 0.07 -0.04 1.64 1.67 1pe9A1 LEU 187 HG 0.02 -0.03 -0.45 -0.04 1.64 1.15 1pe9A1 LEU 187 HD13 -0.00 0.05 -0.12 -0.04 0.93 0.82 1pe9A1 LEU 187 HD23 0.02 -0.01 -0.15 -0.04 0.89 0.72 1pe9A1 ASP 188 H 0.01 0.66 0.36 -0.55 8.40 8.88 1pe9A1 ASP 188 HA 0.03 0.26 1.07 -0.75 4.63 5.25 1pe9A1 ASP 188 HB2 0.02 -0.04 0.11 -0.04 2.71 2.76 1pe9A1 ASP 188 HB3 0.02 -0.03 -0.03 -0.04 2.70 2.61 1pe9A1 ILE 189 H 0.04 0.63 0.28 -0.55 8.25 8.65 1pe9A1 ILE 189 HA 0.02 0.26 0.96 -0.75 4.18 4.67 1pe9A1 ILE 189 HB 0.04 -0.06 0.11 -0.04 1.89 1.94 1pe9A1 ILE 189 HG12 0.04 0.09 -0.23 -0.04 1.49 1.34 1pe9A1 ILE 189 HG13 0.04 -0.05 -0.50 -0.04 1.21 0.66 1pe9A1 ILE 189 HG23 0.03 0.00 -0.14 -0.04 0.93 0.77 1pe9A1 ILE 189 HD13 0.06 0.00 -0.20 -0.04 0.88 0.70 1pe9A1 LYS 190 H 0.01 0.81 0.36 -0.55 8.42 9.04 1pe9A1 LYS 190 HA 0.04 0.09 0.77 -0.75 4.32 4.47 1pe9A1 LYS 190 HB2 0.05 -0.23 0.23 -0.04 1.87 1.88 1pe9A1 LYS 190 HB3 0.05 0.07 -0.14 -0.04 1.79 1.74 1pe9A1 LYS 190 HG2 -0.03 0.08 -0.18 -0.04 1.46 1.28 1pe9A1 LYS 190 HG3 -0.08 -0.03 -0.16 -0.04 1.46 1.15 1pe9A1 LYS 190 HD2 -0.51 -0.04 -0.04 -0.04 1.69 1.06 1pe9A1 LYS 190 HD3 -0.11 0.03 -0.09 -0.04 1.68 1.46 1pe9A1 LYS 190 HE2 -0.06 0.02 -0.14 -0.04 2.99 2.77 1pe9A1 LYS 190 HE3 -0.12 -0.03 -0.12 -0.04 2.99 2.69 1pe9A1 ARG 191 H 0.08 0.07 0.20 -0.55 8.46 8.26 1pe9A1 ARG 191 HA 0.03 0.06 0.37 -0.75 4.34 4.05 1pe9A1 ARG 191 HB2 -0.03 -0.25 0.08 -0.04 1.90 1.65 1pe9A1 ARG 191 HB3 -0.01 0.13 0.22 -0.04 1.80 2.10 1pe9A1 ARG 191 HG2 0.00 0.06 0.08 -0.04 1.67 1.77 1pe9A1 ARG 191 HG3 -0.19 -0.08 0.00 -0.04 1.67 1.36 1pe9A1 ARG 191 HD2 -0.09 -0.07 0.00 -0.04 3.22 3.02 1pe9A1 ARG 191 HD3 -0.05 0.08 0.03 -0.04 3.22 3.24 1pe9A1 GLY 192 H -0.02 0.04 -0.14 -0.55 8.43 7.77 1pe9A1 GLY 192 HA2 -0.04 0.20 0.30 -0.51 4.01 3.97 1pe9A1 GLY 192 HA3 -0.01 0.13 0.41 -0.51 4.01 4.03 1pe9A1 SER 193 H 0.01 0.08 -0.51 -0.55 8.46 7.48 1pe9A1 SER 193 HA 0.06 0.28 0.25 -0.75 4.49 4.33 1pe9A1 SER 193 HB2 0.02 -0.18 -0.09 -0.04 3.95 3.66 1pe9A1 SER 193 HB3 0.04 0.11 -0.04 -0.04 3.93 4.00 1pe9A1 ASP 194 H 0.10 0.61 0.31 -0.55 8.40 8.88 1pe9A1 ASP 194 HA -0.13 -0.11 0.65 -0.75 4.63 4.28 1pe9A1 ASP 194 HB2 -0.08 0.19 -0.38 -0.04 2.71 2.39 1pe9A1 ASP 194 HB3 -0.10 0.09 -0.04 -0.04 2.70 2.61 1pe9A1 TYR 195 H -0.44 0.05 0.21 -0.55 8.29 7.56 1pe9A1 TYR 195 HA 0.17 0.00 0.30 -0.75 4.56 4.28 1pe9A1 TYR 195 HB2 -0.43 -0.15 0.10 -0.04 3.06 2.54 1pe9A1 TYR 195 HB3 -0.36 0.22 0.18 -0.04 2.98 2.97 1pe9A1 TYR 195 HD2 0.12 0.04 -0.00 -0.04 7.15 7.27 1pe9A1 TYR 195 HE2 0.10 -0.03 -0.02 -0.04 6.85 6.85 1pe9A1 VAL 196 H 0.19 0.50 0.20 -0.55 8.24 8.58 1pe9A1 VAL 196 HA 0.19 0.34 1.13 -0.75 4.13 5.03 1pe9A1 VAL 196 HB 0.12 -0.06 -0.01 -0.04 2.12 2.13 1pe9A1 VAL 196 HG13 0.12 0.01 -0.19 -0.04 0.97 0.87 1pe9A1 VAL 196 HG23 0.09 -0.01 -0.34 -0.04 0.95 0.64 1pe9A1 THR 197 H 0.24 0.72 0.44 -0.55 8.28 9.12 1pe9A1 THR 197 HA 0.19 0.14 1.12 -0.75 4.39 5.08 1pe9A1 THR 197 HB 0.21 0.05 0.18 -0.04 4.32 4.71 1pe9A1 THR 197 HG23 0.11 0.03 -0.13 -0.04 1.22 1.19 1pe9A1 ILE 198 H 0.05 0.82 0.42 -0.55 8.25 8.99 1pe9A1 ILE 198 HA -0.01 0.28 1.09 -0.75 4.18 4.78 1pe9A1 ILE 198 HB 0.02 -0.05 0.20 -0.04 1.89 2.02 1pe9A1 ILE 198 HG12 0.03 0.04 -0.09 -0.04 1.49 1.43 1pe9A1 ILE 198 HG13 0.08 -0.09 -0.34 -0.04 1.21 0.82 1pe9A1 ILE 198 HG23 -0.08 -0.01 -0.10 -0.04 0.93 0.69 1pe9A1 ILE 198 HD13 0.07 -0.00 -0.14 -0.04 0.88 0.77 1pe9A1 SER 199 H -0.17 0.79 0.42 -0.55 8.46 8.96 1pe9A1 SER 199 HA -0.60 0.31 1.12 -0.75 4.49 4.57 1pe9A1 SER 199 HB2 -0.63 0.03 0.09 -0.04 3.95 3.39 1pe9A1 SER 199 HB3 -1.10 -0.04 -0.10 -0.04 3.93 2.66 1pe9A1 ASN 200 H -0.36 0.43 0.22 -0.55 8.53 8.28 1pe9A1 ASN 200 HA -0.30 0.50 0.49 -0.75 4.76 4.71 1pe9A1 ASN 200 HB2 -0.79 -0.11 0.02 -0.04 2.88 1.95 1pe9A1 ASN 200 HB3 -0.91 0.20 0.26 -0.04 2.79 2.30 1pe9A1 ASN 200 HD21 0.15 -0.00 -0.03 -0.04 7.03 7.11 1pe9A1 ASN 200 HD22 -0.04 -0.03 -0.13 -0.04 7.74 7.50 1pe9A1 SER 201 H -0.32 0.03 -0.31 -0.55 8.46 7.32 1pe9A1 SER 201 HA -0.24 0.11 1.10 -0.75 4.49 4.71 1pe9A1 SER 201 HB2 -0.26 -0.06 -0.08 -0.04 3.95 3.50 1pe9A1 SER 201 HB3 -0.22 0.17 0.11 -0.04 3.93 3.95 1pe9A1 LEU 202 H -0.22 0.78 0.45 -0.55 8.37 8.83 1pe9A1 LEU 202 HA -0.36 0.27 1.07 -0.75 4.35 4.58 1pe9A1 LEU 202 HB2 -0.17 0.09 -0.28 -0.04 1.64 1.23 1pe9A1 LEU 202 HB3 -0.15 -0.07 0.06 -0.04 1.64 1.44 1pe9A1 LEU 202 HG -0.16 -0.09 -0.41 -0.04 1.64 0.94 1pe9A1 LEU 202 HD13 -0.16 0.03 -0.11 -0.04 0.93 0.66 1pe9A1 LEU 202 HD23 -0.07 0.02 -0.10 -0.04 0.89 0.70 1pe9A1 ILE 203 H -0.36 0.63 0.37 -0.55 8.25 8.35 1pe9A1 ILE 203 HA -0.18 0.28 1.05 -0.75 4.18 4.57 1pe9A1 ILE 203 HB -0.01 -0.06 0.21 -0.04 1.89 1.98 1pe9A1 ILE 203 HG12 -0.13 0.04 -0.06 -0.04 1.49 1.29 1pe9A1 ILE 203 HG13 -0.23 -0.05 -0.20 -0.04 1.21 0.68 1pe9A1 ILE 203 HG23 -0.05 -0.00 -0.14 -0.04 0.93 0.70 1pe9A1 ILE 203 HD13 0.14 -0.00 -0.08 -0.04 0.88 0.90 1pe9A1 ASP 204 H -0.16 0.68 0.31 -0.55 8.40 8.68 1pe9A1 ASP 204 HA -0.09 0.37 1.07 -0.75 4.63 5.22 1pe9A1 ASP 204 HB2 -0.09 -0.01 -0.15 -0.04 2.71 2.42 1pe9A1 ASP 204 HB3 -0.10 -0.01 0.06 -0.04 2.70 2.62 1pe9A1 GLN 205 H -0.17 0.63 0.28 -0.55 8.47 8.67 1pe9A1 GLN 205 HA -0.71 0.22 0.59 -0.75 4.36 3.71 1pe9A1 GLN 205 HB2 -0.11 0.08 0.17 -0.04 2.15 2.26 1pe9A1 GLN 205 HB3 -0.16 -0.08 0.16 -0.04 2.02 1.90 1pe9A1 GLN 205 HG2 0.01 -0.02 0.06 -0.04 2.40 2.41 1pe9A1 GLN 205 HG3 -0.05 -0.02 -0.15 -0.04 2.39 2.12 1pe9A1 GLN 205 HE21 0.04 0.03 -0.05 -0.04 6.97 6.94 1pe9A1 GLN 205 HE22 0.01 0.00 -0.09 -0.04 7.69 7.57 1pe9A1 HIS 206 H -0.71 0.57 0.35 -0.55 8.41 8.08 1pe9A1 HIS 206 HA -0.30 0.04 0.50 -0.75 4.63 4.12 1pe9A1 HIS 206 HB2 -0.21 0.12 -0.36 -0.04 3.26 2.76 1pe9A1 HIS 206 HB3 -0.15 -0.02 -0.26 -0.04 3.20 2.73 1pe9A1 HIS 206 HD2 -0.02 -0.07 -0.90 -0.04 6.97 5.94 1pe9A1 HIS 206 HE1 0.00 0.02 -0.19 -0.04 7.75 7.54 1pe9A1 ASP 207 H -0.70 0.18 0.05 -0.55 8.40 7.38 1pe9A1 ASP 207 HA 0.06 0.01 0.75 -0.75 4.63 4.70 1pe9A1 ASP 207 HB2 0.10 0.02 0.09 -0.04 2.71 2.88 1pe9A1 ASP 207 HB3 -0.09 0.01 0.21 -0.04 2.70 2.78 1pe9A1 LYS 208 H -0.10 0.19 0.05 -0.55 8.42 8.01 1pe9A1 LYS 208 HA 0.03 0.05 0.41 -0.75 4.32 4.05 1pe9A1 LYS 208 HB2 0.08 0.11 0.05 -0.04 1.87 2.07 1pe9A1 LYS 208 HB3 0.08 -0.03 -0.11 -0.04 1.79 1.70 1pe9A1 LYS 208 HG2 0.04 0.04 -0.06 -0.04 1.46 1.44 1pe9A1 LYS 208 HG3 0.03 -0.01 -0.09 -0.04 1.46 1.36 1pe9A1 LYS 208 HD2 0.02 -0.08 -0.21 -0.04 1.69 1.38 1pe9A1 LYS 208 HD3 0.03 0.01 -0.01 -0.04 1.68 1.67 1pe9A1 LYS 208 HE2 0.04 -0.00 -0.09 -0.04 2.99 2.89 1pe9A1 LYS 208 HE3 0.04 0.01 -0.06 -0.04 2.99 2.93 1pe9A1 THR 209 H 0.07 0.51 0.20 -0.55 8.28 8.51 1pe9A1 THR 209 HA 0.21 -0.00 0.68 -0.75 4.39 4.52 1pe9A1 THR 209 HB 0.05 0.27 0.09 -0.04 4.32 4.69 1pe9A1 THR 209 HG23 0.08 -0.03 -0.14 -0.04 1.22 1.10 1pe9A1 MET 210 H 0.04 0.90 0.26 -0.55 8.47 9.13 1pe9A1 MET 210 HA 0.05 0.38 1.21 -0.75 4.52 5.40 1pe9A1 MET 210 HB2 0.09 -0.10 0.03 -0.04 2.15 2.12 1pe9A1 MET 210 HB3 0.06 0.24 0.07 -0.04 2.03 2.36 1pe9A1 MET 210 HG2 0.07 -0.10 -0.27 -0.04 2.63 2.29 1pe9A1 MET 210 HG3 0.06 0.02 -0.05 -0.04 2.56 2.56 1pe9A1 MET 210 HE3 0.20 -0.02 -0.06 -0.04 2.10 2.18 1pe9A1 LEU 211 H 0.04 0.33 0.16 -0.55 8.37 8.36 1pe9A1 LEU 211 HA 0.04 0.21 0.91 -0.75 4.35 4.75 1pe9A1 LEU 211 HB2 0.04 -0.02 -0.10 -0.04 1.64 1.51 1pe9A1 LEU 211 HB3 0.04 -0.07 0.07 -0.04 1.64 1.64 1pe9A1 LEU 211 HG 0.04 0.04 -0.40 -0.04 1.64 1.28 1pe9A1 LEU 211 HD13 -0.02 0.02 -0.08 -0.04 0.93 0.81 1pe9A1 LEU 211 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.79 1pe9A1 ILE 212 H 0.04 0.77 0.30 -0.55 8.25 8.81 1pe9A1 ILE 212 HA 0.05 0.30 1.02 -0.75 4.18 4.80 1pe9A1 ILE 212 HB 0.05 -0.04 0.14 -0.04 1.89 2.00 1pe9A1 ILE 212 HG12 0.05 0.01 -0.18 -0.04 1.49 1.33 1pe9A1 ILE 212 HG13 0.06 -0.01 -0.37 -0.04 1.21 0.85 1pe9A1 ILE 212 HG23 0.02 0.00 -0.07 -0.04 0.93 0.85 1pe9A1 ILE 212 HD13 0.08 -0.00 -0.16 -0.04 0.88 0.76 1pe9A1 GLY 213 H 0.07 0.43 0.27 -0.55 8.43 8.65 1pe9A1 GLY 213 HA2 0.12 -0.15 0.49 -0.51 4.01 3.95 1pe9A1 GLY 213 HA3 0.10 0.25 0.84 -0.51 4.01 4.69 1pe9A1 HIS 214 H 0.32 -0.01 0.16 -0.55 8.41 8.34 1pe9A1 HIS 214 HA 0.00 0.23 0.48 -0.75 4.63 4.60 1pe9A1 HIS 214 HB2 0.00 0.08 0.05 -0.04 3.26 3.36 1pe9A1 HIS 214 HB3 0.01 -0.03 0.04 -0.04 3.20 3.17 1pe9A1 HIS 214 HD2 -0.01 0.06 -0.11 -0.04 6.97 6.86 1pe9A1 HIS 214 HE1 -0.02 0.01 0.02 -0.04 7.75 7.71 1pe9A1 SER 215 H -0.24 0.10 -0.13 -0.55 8.46 7.64 1pe9A1 SER 215 HA -0.17 0.24 0.77 -0.75 4.49 4.58 1pe9A1 SER 215 HB2 -0.61 0.17 -0.24 -0.04 3.95 3.23 1pe9A1 SER 215 HB3 -0.57 -0.06 -0.06 -0.04 3.93 3.20 1pe9A1 ASP 216 H -0.05 0.26 0.11 -0.55 8.40 8.17 1pe9A1 ASP 216 HA 0.10 0.11 0.42 -0.75 4.63 4.50 1pe9A1 ASP 216 HB2 -0.01 0.03 0.08 -0.04 2.71 2.77 1pe9A1 ASP 216 HB3 0.01 0.05 0.08 -0.04 2.70 2.79 1pe9A1 SER 217 H -0.03 0.07 -0.25 -0.55 8.46 7.70 1pe9A1 SER 217 HA 0.03 0.22 0.76 -0.75 4.49 4.75 1pe9A1 SER 217 HB2 -0.01 0.05 0.17 -0.04 3.95 4.12 1pe9A1 SER 217 HB3 -0.01 0.04 0.03 -0.04 3.93 3.95 1pe9A1 ASN 218 H -0.03 0.41 -0.55 -0.55 8.53 7.81 1pe9A1 ASN 218 HA -0.08 0.26 0.86 -0.75 4.76 5.05 1pe9A1 ASN 218 HB2 -0.14 -0.00 -0.05 -0.04 2.88 2.65 1pe9A1 ASN 218 HB3 -0.12 0.04 0.09 -0.04 2.79 2.76 1pe9A1 ASN 218 HD21 0.07 0.03 0.07 -0.04 7.03 7.16 1pe9A1 ASN 218 HD22 0.08 -0.08 0.11 -0.04 7.74 7.81 1pe9A1 GLY 219 H -0.16 0.24 -0.31 -0.55 8.43 7.66 1pe9A1 GLY 219 HA2 -1.39 0.04 0.36 -0.51 4.01 2.51 1pe9A1 GLY 219 HA3 -0.40 0.16 0.27 -0.51 4.01 3.52 1pe9A1 SER 220 H -0.13 0.12 -0.25 -0.55 8.46 7.66 1pe9A1 SER 220 HA -0.08 0.10 0.32 -0.75 4.49 4.07 1pe9A1 SER 220 HB2 -0.04 0.07 0.02 -0.04 3.95 3.96 1pe9A1 SER 220 HB3 -0.05 0.00 0.07 -0.04 3.93 3.91 1pe9A1 GLN 221 H -0.15 0.11 -0.51 -0.55 8.47 7.38 1pe9A1 GLN 221 HA -0.06 0.27 0.79 -0.75 4.36 4.60 1pe9A1 GLN 221 HB2 -0.04 -0.00 -0.06 -0.04 2.15 2.01 1pe9A1 GLN 221 HB3 -0.06 -0.02 0.06 -0.04 2.02 1.95 1pe9A1 GLN 221 HG2 -0.03 -0.14 -0.44 -0.04 2.40 1.75 1pe9A1 GLN 221 HG3 -0.02 0.13 -0.08 -0.04 2.39 2.37 1pe9A1 GLN 221 HE21 0.00 -0.04 -0.03 -0.04 6.97 6.86 1pe9A1 GLN 221 HE22 -0.00 0.11 -0.10 -0.04 7.69 7.66 1pe9A1 ASP 222 H -0.29 0.25 0.10 -0.55 8.40 7.91 1pe9A1 ASP 222 HA -0.11 0.13 0.73 -0.75 4.63 4.63 1pe9A1 ASP 222 HB2 -0.58 0.02 -0.04 -0.04 2.71 2.07 1pe9A1 ASP 222 HB3 -0.07 0.05 -0.02 -0.04 2.70 2.62 1pe9A1 LYS 223 H -0.29 0.58 0.02 -0.55 8.42 8.18 1pe9A1 LYS 223 HA 0.05 -0.02 0.43 -0.75 4.32 4.02 1pe9A1 LYS 223 HB2 -0.07 0.09 0.06 -0.04 1.87 1.90 1pe9A1 LYS 223 HB3 -0.00 -0.01 -0.02 -0.04 1.79 1.72 1pe9A1 LYS 223 HG2 0.16 -0.04 0.06 -0.04 1.46 1.60 1pe9A1 LYS 223 HG3 -0.27 -0.01 0.13 -0.04 1.46 1.28 1pe9A1 LYS 223 HD2 -0.04 0.05 -0.13 -0.04 1.69 1.54 1pe9A1 LYS 223 HD3 0.03 0.01 -0.03 -0.04 1.68 1.64 1pe9A1 LYS 223 HE2 0.14 0.01 -0.02 -0.04 2.99 3.07 1pe9A1 LYS 223 HE3 -0.01 -0.19 -0.14 -0.04 2.99 2.61 1pe9A1 GLY 224 H -0.02 0.17 0.22 -0.55 8.43 8.26 1pe9A1 GLY 224 HA2 -0.06 -0.02 0.36 -0.51 4.01 3.78 1pe9A1 GLY 224 HA3 -0.02 0.04 0.42 -0.51 4.01 3.93 1pe9A1 LYS 225 H -0.13 0.42 -0.34 -0.55 8.42 7.81 1pe9A1 LYS 225 HA -0.15 0.15 0.84 -0.75 4.32 4.40 1pe9A1 LYS 225 HB2 -0.10 -0.05 0.00 -0.04 1.87 1.68 1pe9A1 LYS 225 HB3 -0.10 0.01 0.03 -0.04 1.79 1.70 1pe9A1 LYS 225 HG2 -0.07 0.16 -0.44 -0.04 1.46 1.07 1pe9A1 LYS 225 HG3 -0.06 0.08 0.00 -0.04 1.46 1.45 1pe9A1 LYS 225 HD2 -0.04 0.01 -0.04 -0.04 1.69 1.57 1pe9A1 LYS 225 HD3 -0.04 0.08 -0.20 -0.04 1.68 1.48 1pe9A1 LYS 225 HE2 -0.02 0.03 -0.09 -0.04 2.99 2.87 1pe9A1 LYS 225 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.93 1pe9A1 LEU 226 H -0.16 0.58 0.20 -0.55 8.37 8.45 1pe9A1 LEU 226 HA -0.13 0.08 0.23 -0.75 4.35 3.78 1pe9A1 LEU 226 HB2 -0.12 0.13 -0.16 -0.04 1.64 1.44 1pe9A1 LEU 226 HB3 -0.07 -0.07 0.09 -0.04 1.64 1.55 1pe9A1 LEU 226 HG -0.06 0.05 -0.13 -0.04 1.64 1.46 1pe9A1 LEU 226 HD13 0.02 -0.04 -0.06 -0.04 0.93 0.81 1pe9A1 LEU 226 HD23 -0.01 -0.01 -0.21 -0.04 0.89 0.61 1pe9A1 HIS 227 H -0.33 0.01 -0.03 -0.55 8.41 7.52 1pe9A1 HIS 227 HA -0.55 0.26 0.79 -0.75 4.63 4.37 1pe9A1 HIS 227 HB2 -1.03 -0.19 0.23 -0.04 3.26 2.23 1pe9A1 HIS 227 HB3 -2.91 0.02 0.07 -0.04 3.20 0.34 1pe9A1 HIS 227 HD2 -1.06 -0.01 0.01 -0.04 6.97 5.86 1pe9A1 HIS 227 HE1 -0.31 0.41 0.04 -0.04 7.75 7.85 1pe9A1 VAL 228 H -0.01 0.59 0.32 -0.55 8.24 8.59 1pe9A1 VAL 228 HA 0.22 0.27 1.05 -0.75 4.13 4.91 1pe9A1 VAL 228 HB 0.12 -0.03 -0.03 -0.04 2.12 2.14 1pe9A1 VAL 228 HG13 0.14 -0.00 -0.26 -0.04 0.97 0.81 1pe9A1 VAL 228 HG23 0.03 0.02 -0.45 -0.04 0.95 0.51 1pe9A1 THR 229 H 0.34 0.61 0.46 -0.55 8.28 9.15 1pe9A1 THR 229 HA 0.40 0.27 1.16 -0.75 4.39 5.47 1pe9A1 THR 229 HB 0.24 -0.05 0.29 -0.04 4.32 4.75 1pe9A1 THR 229 HG23 0.30 0.02 -0.09 -0.04 1.22 1.42 1pe9A1 LEU 230 H 0.16 0.78 0.45 -0.55 8.37 9.21 1pe9A1 LEU 230 HA -0.03 0.41 1.13 -0.75 4.35 5.10 1pe9A1 LEU 230 HB2 0.18 -0.09 0.14 -0.04 1.64 1.83 1pe9A1 LEU 230 HB3 0.14 -0.00 0.00 -0.04 1.64 1.74 1pe9A1 LEU 230 HG 0.13 0.06 -0.29 -0.04 1.64 1.50 1pe9A1 LEU 230 HD13 0.20 -0.01 -0.26 -0.04 0.93 0.81 1pe9A1 LEU 230 HD23 0.24 0.00 -0.12 -0.04 0.89 0.96 1pe9A1 PHE 231 H -0.46 0.58 0.39 -0.55 8.34 8.30 1pe9A1 PHE 231 HA -0.41 0.30 0.82 -0.75 4.62 4.58 1pe9A1 PHE 231 HB2 -1.07 0.06 0.14 -0.04 3.15 2.24 1pe9A1 PHE 231 HB3 -1.43 -0.05 -0.12 -0.04 3.06 1.42 1pe9A1 PHE 231 HD2 -0.18 -0.01 -0.25 -0.04 7.28 6.80 1pe9A1 PHE 231 HE2 -0.02 0.07 -0.11 -0.04 7.38 7.28 1pe9A1 PHE 231 HZ 0.02 0.04 -0.03 -0.04 7.32 7.31 1pe9A1 ASN 232 H -0.07 0.50 0.22 -0.55 8.53 8.64 1pe9A1 ASN 232 HA -0.05 0.26 0.55 -0.75 4.76 4.78 1pe9A1 ASN 232 HB2 0.02 -0.03 0.09 -0.04 2.88 2.91 1pe9A1 ASN 232 HB3 -0.02 0.05 0.32 -0.04 2.79 3.09 1pe9A1 ASN 232 HD21 0.15 -0.01 0.02 -0.04 7.03 7.15 1pe9A1 ASN 232 HD22 0.24 0.01 0.02 -0.04 7.74 7.97 1pe9A1 ASN 233 H -0.18 0.01 -0.17 -0.55 8.53 7.64 1pe9A1 ASN 233 HA -0.33 0.26 0.90 -0.75 4.76 4.84 1pe9A1 ASN 233 HB2 -0.36 -0.09 -0.14 -0.04 2.88 2.25 1pe9A1 ASN 233 HB3 -0.71 0.10 -0.05 -0.04 2.79 2.08 1pe9A1 ASN 233 HD21 -0.20 0.40 0.02 -0.04 7.03 7.22 1pe9A1 ASN 233 HD22 -0.06 -0.08 -0.23 -0.04 7.74 7.33 1pe9A1 VAL 234 H -0.52 0.68 0.38 -0.55 8.24 8.23 1pe9A1 VAL 234 HA -0.35 0.24 1.04 -0.75 4.13 4.30 1pe9A1 VAL 234 HB -0.24 0.01 0.14 -0.04 2.12 1.98 1pe9A1 VAL 234 HG13 -0.14 -0.02 -0.18 -0.04 0.97 0.59 1pe9A1 VAL 234 HG23 -0.15 0.02 -0.20 -0.04 0.95 0.57 1pe9A1 PHE 235 H -0.21 0.72 0.34 -0.55 8.34 8.63 1pe9A1 PHE 235 HA -0.13 0.22 0.96 -0.75 4.62 4.91 1pe9A1 PHE 235 HB2 -0.23 -0.08 0.25 -0.04 3.15 3.05 1pe9A1 PHE 235 HB3 -0.01 0.01 0.08 -0.04 3.06 3.09 1pe9A1 PHE 235 HD2 -0.70 0.04 -0.11 -0.04 7.28 6.47 1pe9A1 PHE 235 HE2 -0.21 0.00 -0.15 -0.04 7.38 6.98 1pe9A1 PHE 235 HZ -0.06 0.00 -0.16 -0.04 7.32 7.05 1pe9A1 ASN 236 H -0.05 0.74 0.28 -0.55 8.53 8.95 1pe9A1 ASN 236 HA 0.04 0.27 1.16 -0.75 4.76 5.47 1pe9A1 ASN 236 HB2 -0.05 -0.00 -0.05 -0.04 2.88 2.74 1pe9A1 ASN 236 HB3 -0.05 0.00 0.13 -0.04 2.79 2.83 1pe9A1 ASN 236 HD21 0.00 -0.01 -0.08 -0.04 7.03 6.90 1pe9A1 ASN 236 HD22 -0.02 -0.04 -0.10 -0.04 7.74 7.54 1pe9A1 ARG 237 H 0.06 0.56 0.39 -0.55 8.46 8.92 1pe9A1 ARG 237 HA 0.09 0.03 0.45 -0.75 4.34 4.16 1pe9A1 ARG 237 HB2 -0.09 -0.05 0.34 -0.04 1.90 2.06 1pe9A1 ARG 237 HB3 0.07 -0.05 0.28 -0.04 1.80 2.06 1pe9A1 ARG 237 HG2 0.02 -0.02 -0.16 -0.04 1.67 1.47 1pe9A1 ARG 237 HG3 0.03 0.04 -0.05 -0.04 1.67 1.64 1pe9A1 ARG 237 HD2 0.07 -0.01 0.05 -0.04 3.22 3.30 1pe9A1 ARG 237 HD3 0.05 0.04 -0.01 -0.04 3.22 3.26 1pe9A1 VAL 238 H 0.11 0.17 -0.16 -0.55 8.24 7.81 1pe9A1 VAL 238 HA -0.05 0.31 1.02 -0.75 4.13 4.66 1pe9A1 VAL 238 HB 0.06 0.08 -0.13 -0.04 2.12 2.09 1pe9A1 VAL 238 HG13 0.06 0.01 -0.28 -0.04 0.97 0.72 1pe9A1 VAL 238 HG23 0.18 -0.02 -0.15 -0.04 0.95 0.92 1pe9A1 THR 239 H 0.05 0.53 0.32 -0.55 8.28 8.62 1pe9A1 THR 239 HA 0.04 0.08 0.12 -0.75 4.39 3.88 1pe9A1 THR 239 HB 0.02 -0.01 0.18 -0.04 4.32 4.46 1pe9A1 THR 239 HG23 -0.01 0.09 -0.15 -0.04 1.22 1.11 1pe9A1 GLU 240 H -0.09 0.51 0.11 -0.55 8.60 8.59 1pe9A1 GLU 240 HA -0.63 0.31 0.63 -0.75 4.29 3.85 1pe9A1 GLU 240 HB2 -0.59 -0.07 -0.00 -0.04 2.09 1.39 1pe9A1 GLU 240 HB3 -0.36 0.09 -0.13 -0.04 1.99 1.56 1pe9A1 GLU 240 HG2 -0.06 -0.05 -0.27 -0.04 2.34 1.92 1pe9A1 GLU 240 HG3 -0.06 -0.05 -0.23 -0.04 2.34 1.95 1pe9A1 ARG 241 H -0.80 0.19 -0.01 -0.55 8.46 7.29 1pe9A1 ARG 241 HA 0.05 0.07 0.16 -0.75 4.34 3.87 1pe9A1 ARG 241 HB2 0.00 -0.08 0.20 -0.04 1.90 1.98 1pe9A1 ARG 241 HB3 0.04 0.15 -0.01 -0.04 1.80 1.94 1pe9A1 ARG 241 HG2 0.11 0.03 -0.12 -0.04 1.67 1.65 1pe9A1 ARG 241 HG3 -0.02 -0.08 -0.53 -0.04 1.67 0.99 1pe9A1 ARG 241 HD2 0.03 -0.09 -0.26 -0.04 3.22 2.87 1pe9A1 ARG 241 HD3 0.02 0.03 -0.22 -0.04 3.22 3.01 1pe9A1 ALA 242 H -0.15 0.40 0.09 -0.55 8.40 8.19 1pe9A1 ALA 242 HA -0.17 -0.01 0.37 -0.75 4.34 3.78 1pe9A1 ALA 242 HB3 -0.44 -0.01 0.01 -0.04 1.41 0.94 1pe9A1 PRO 243 HA 0.09 0.22 0.42 -0.51 4.44 4.67 1pe9A1 PRO 243 HB2 0.28 -0.03 0.01 -0.04 2.28 2.49 1pe9A1 PRO 243 HB3 0.17 0.08 -0.08 -0.04 2.02 2.14 1pe9A1 PRO 243 HG2 0.65 -0.03 -0.15 -0.04 2.03 2.46 1pe9A1 PRO 243 HG3 0.02 0.07 -0.49 -0.04 2.03 1.59 1pe9A1 PRO 243 HD2 0.17 0.11 0.18 -0.04 3.68 4.10 1pe9A1 PRO 243 HD3 -0.16 -0.01 -0.00 -0.04 3.65 3.44 1pe9A1 ARG 244 H 0.08 0.73 0.25 -0.55 8.46 8.97 1pe9A1 ARG 244 HA 0.17 0.04 1.05 -0.75 4.34 4.84 1pe9A1 ARG 244 HB2 0.17 -0.08 0.09 -0.04 1.90 2.04 1pe9A1 ARG 244 HB3 0.03 0.02 0.18 -0.04 1.80 1.99 1pe9A1 ARG 244 HG2 -0.13 0.03 -0.29 -0.04 1.67 1.24 1pe9A1 ARG 244 HG3 -0.14 -0.04 -0.06 -0.04 1.67 1.39 1pe9A1 ARG 244 HD2 -0.40 -0.00 -0.09 -0.04 3.22 2.68 1pe9A1 ARG 244 HD3 -0.18 0.01 -0.10 -0.04 3.22 2.91 1pe9A1 VAL 245 H 0.07 0.67 0.29 -0.55 8.24 8.72 1pe9A1 VAL 245 HA 0.03 0.45 1.34 -0.75 4.13 5.20 1pe9A1 VAL 245 HB 0.07 -0.03 -0.18 -0.04 2.12 1.94 1pe9A1 VAL 245 HG13 0.06 0.02 -0.04 -0.04 0.97 0.97 1pe9A1 VAL 245 HG23 0.02 0.00 -0.23 -0.04 0.95 0.69 1pe9A1 ARG 246 H 0.02 0.83 0.46 -0.55 8.46 9.21 1pe9A1 ARG 246 HA -0.12 0.10 0.61 -0.75 4.34 4.17 1pe9A1 ARG 246 HB2 0.08 -0.02 0.15 -0.04 1.90 2.07 1pe9A1 ARG 246 HB3 0.01 0.01 -0.09 -0.04 1.80 1.69 1pe9A1 ARG 246 HG2 -0.09 -0.19 -0.08 -0.04 1.67 1.26 1pe9A1 ARG 246 HG3 -0.05 0.11 -0.23 -0.04 1.67 1.46 1pe9A1 ARG 246 HD2 -0.00 0.01 -0.54 -0.04 3.22 2.64 1pe9A1 ARG 246 HD3 0.01 -0.02 -0.47 -0.04 3.22 2.70 1pe9A1 TYR 247 H -0.37 0.58 -0.14 -0.55 8.29 7.81 1pe9A1 TYR 247 HA -0.06 0.16 0.27 -0.75 4.56 4.18 1pe9A1 TYR 247 HB2 -0.06 0.07 -0.19 -0.04 3.06 2.84 1pe9A1 TYR 247 HB3 -0.08 0.06 -0.25 -0.04 2.98 2.68 1pe9A1 TYR 247 HD2 -0.04 -0.00 -0.18 -0.04 7.15 6.88 1pe9A1 TYR 247 HE2 -0.04 0.04 -0.02 -0.04 6.85 6.79 1pe9A1 GLY 248 H 0.02 0.44 -0.43 -0.55 8.43 7.92 1pe9A1 GLY 248 HA2 -0.18 0.33 0.44 -0.51 4.01 4.08 1pe9A1 GLY 248 HA3 -0.07 0.00 0.32 -0.51 4.01 3.76 1pe9A1 SER 249 H -0.30 0.42 0.15 -0.55 8.46 8.18 1pe9A1 SER 249 HA 0.05 0.13 0.92 -0.75 4.49 4.84 1pe9A1 SER 249 HB2 -0.27 -0.07 0.16 -0.04 3.95 3.74 1pe9A1 SER 249 HB3 0.15 -0.04 -0.01 -0.04 3.93 3.99 1pe9A1 ILE 250 H 0.17 0.80 0.31 -0.55 8.25 8.98 1pe9A1 ILE 250 HA 0.19 0.27 1.02 -0.75 4.18 4.91 1pe9A1 ILE 250 HB 0.10 -0.07 0.19 -0.04 1.89 2.06 1pe9A1 ILE 250 HG12 0.08 0.10 -0.10 -0.04 1.49 1.53 1pe9A1 ILE 250 HG13 0.11 -0.04 -0.12 -0.04 1.21 1.13 1pe9A1 ILE 250 HG23 0.17 -0.02 -0.20 -0.04 0.93 0.85 1pe9A1 ILE 250 HD13 0.07 0.00 -0.23 -0.04 0.88 0.68 1pe9A1 HIS 251 H 0.37 0.68 0.40 -0.55 8.41 9.32 1pe9A1 HIS 251 HA -0.00 0.20 1.01 -0.75 4.63 5.09 1pe9A1 HIS 251 HB2 0.29 0.03 -0.01 -0.04 3.26 3.53 1pe9A1 HIS 251 HB3 0.36 -0.10 0.27 -0.04 3.20 3.69 1pe9A1 HIS 251 HD2 -0.07 0.21 0.00 -0.04 6.97 7.07 1pe9A1 HIS 251 HE1 -2.36 -0.00 -0.13 -0.04 7.75 5.22 1pe9A1 SER 252 H 0.15 0.65 0.23 -0.55 8.46 8.96 1pe9A1 SER 252 HA 0.15 0.32 1.11 -0.75 4.49 5.32 1pe9A1 SER 252 HB2 0.31 0.01 -0.08 -0.04 3.95 4.14 1pe9A1 SER 252 HB3 0.20 -0.04 0.11 -0.04 3.93 4.15 1pe9A1 PHE 253 H -0.09 0.64 0.36 -0.55 8.34 8.69 1pe9A1 PHE 253 HA 0.11 0.17 1.00 -0.75 4.62 5.15 1pe9A1 PHE 253 HB2 0.06 0.07 0.10 -0.04 3.15 3.35 1pe9A1 PHE 253 HB3 -0.11 -0.04 -0.18 -0.04 3.06 2.68 1pe9A1 PHE 253 HD2 -0.45 0.00 -0.19 -0.04 7.28 6.60 1pe9A1 PHE 253 HE2 -0.17 0.04 -0.11 -0.04 7.38 7.10 1pe9A1 PHE 253 HZ -0.45 -0.01 -0.09 -0.04 7.32 6.73 1pe9A1 ASN 254 H 0.25 0.52 0.14 -0.55 8.53 8.90 1pe9A1 ASN 254 HA 0.12 0.37 0.49 -0.75 4.76 4.99 1pe9A1 ASN 254 HB2 0.07 0.02 -0.03 -0.04 2.88 2.90 1pe9A1 ASN 254 HB3 0.08 -0.03 0.32 -0.04 2.79 3.12 1pe9A1 ASN 254 HD21 0.16 0.35 0.16 -0.04 7.03 7.65 1pe9A1 ASN 254 HD22 0.15 0.39 0.31 -0.04 7.74 8.55 1pe9A1 ASN 255 H 0.11 0.05 -0.09 -0.55 8.53 8.05 1pe9A1 ASN 255 HA -0.10 0.19 0.92 -0.75 4.76 5.03 1pe9A1 ASN 255 HB2 0.16 -0.09 -0.13 -0.04 2.88 2.78 1pe9A1 ASN 255 HB3 -0.22 0.09 -0.13 -0.04 2.79 2.50 1pe9A1 ASN 255 HD21 0.10 0.42 -0.12 -0.04 7.03 7.39 1pe9A1 ASN 255 HD22 0.27 -0.11 -0.30 -0.04 7.74 7.57 1pe9A1 VAL 256 H -0.24 0.85 0.34 -0.55 8.24 8.64 1pe9A1 VAL 256 HA -0.05 0.13 1.05 -0.75 4.13 4.50 1pe9A1 VAL 256 HB -0.13 0.07 0.15 -0.04 2.12 2.16 1pe9A1 VAL 256 HG13 -0.04 -0.02 -0.19 -0.04 0.97 0.68 1pe9A1 VAL 256 HG23 -0.04 0.03 -0.08 -0.04 0.95 0.81 1pe9A1 PHE 257 H 0.13 0.93 0.41 -0.55 8.34 9.25 1pe9A1 PHE 257 HA 0.11 0.22 1.06 -0.75 4.62 5.26 1pe9A1 PHE 257 HB2 -0.04 -0.08 0.21 -0.04 3.15 3.19 1pe9A1 PHE 257 HB3 0.12 0.03 0.02 -0.04 3.06 3.19 1pe9A1 PHE 257 HD2 -0.34 0.09 -0.13 -0.04 7.28 6.86 1pe9A1 PHE 257 HE2 -0.47 -0.02 -0.17 -0.04 7.38 6.67 1pe9A1 PHE 257 HZ -0.10 0.01 -0.18 -0.04 7.32 7.01 1pe9A1 LYS 258 H 0.10 0.71 0.34 -0.55 8.42 9.01 1pe9A1 LYS 258 HA 0.04 0.25 1.13 -0.75 4.32 4.98 1pe9A1 LYS 258 HB2 0.02 -0.01 -0.08 -0.04 1.87 1.76 1pe9A1 LYS 258 HB3 0.02 -0.04 0.15 -0.04 1.79 1.88 1pe9A1 LYS 258 HG2 0.02 -0.05 -0.11 -0.04 1.46 1.29 1pe9A1 LYS 258 HG3 0.02 0.07 0.16 -0.04 1.46 1.66 1pe9A1 LYS 258 HD2 0.01 0.00 -0.02 -0.04 1.69 1.63 1pe9A1 LYS 258 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.61 1pe9A1 LYS 258 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 1pe9A1 LYS 258 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 1pe9A1 GLY 259 H -0.03 0.64 0.41 -0.55 8.43 8.91 1pe9A1 GLY 259 HA2 0.06 0.05 0.70 -0.51 4.01 4.30 1pe9A1 GLY 259 HA3 0.04 0.08 0.36 -0.51 4.01 3.99 1pe9A1 ASP 260 H 0.10 0.32 0.20 -0.55 8.40 8.48 1pe9A1 ASP 260 HA 0.01 0.16 0.86 -0.75 4.63 4.90 1pe9A1 ASP 260 HB2 0.03 0.08 -0.15 -0.04 2.71 2.63 1pe9A1 ASP 260 HB3 0.06 -0.03 0.08 -0.04 2.70 2.77 1pe9A1 ALA 261 H 0.05 0.75 0.13 -0.55 8.40 8.78 1pe9A1 ALA 261 HA 0.17 0.17 0.48 -0.75 4.34 4.40 1pe9A1 ALA 261 HB3 0.08 0.02 0.05 -0.04 1.41 1.53 1pe9A1 LYS 262 H 0.05 -0.07 -0.61 -0.55 8.42 7.24 1pe9A1 LYS 262 HA 0.04 0.31 0.80 -0.75 4.32 4.71 1pe9A1 LYS 262 HB2 0.03 -0.09 -0.05 -0.04 1.87 1.72 1pe9A1 LYS 262 HB3 0.02 0.02 0.10 -0.04 1.79 1.89 1pe9A1 LYS 262 HG2 0.03 0.13 -0.10 -0.04 1.46 1.48 1pe9A1 LYS 262 HG3 0.03 -0.05 -0.28 -0.04 1.46 1.12 1pe9A1 LYS 262 HD2 0.02 -0.07 -0.04 -0.04 1.69 1.56 1pe9A1 LYS 262 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 1pe9A1 LYS 262 HE2 0.02 0.05 -0.03 -0.04 2.99 2.99 1pe9A1 LYS 262 HE3 0.02 0.01 -0.02 -0.04 2.99 2.95 1pe9A1 ASP 263 H 0.07 0.41 -0.23 -0.55 8.40 8.10 1pe9A1 ASP 263 HA 0.04 0.06 0.36 -0.75 4.63 4.34 1pe9A1 ASP 263 HB2 0.09 0.03 0.13 -0.04 2.71 2.92 1pe9A1 ASP 263 HB3 0.08 -0.01 -0.57 -0.04 2.70 2.16 1pe9A1 PRO 264 HA -0.02 0.18 0.43 -0.51 4.44 4.52 1pe9A1 PRO 264 HB2 -0.03 0.04 0.02 -0.04 2.28 2.26 1pe9A1 PRO 264 HB3 -0.01 0.06 0.10 -0.04 2.02 2.13 1pe9A1 PRO 264 HG2 -0.02 -0.04 0.02 -0.04 2.03 1.96 1pe9A1 PRO 264 HG3 -0.00 0.06 0.05 -0.04 2.03 2.10 1pe9A1 PRO 264 HD2 0.02 -0.01 0.20 -0.04 3.68 3.85 1pe9A1 PRO 264 HD3 0.01 0.22 0.19 -0.04 3.65 4.03 1pe9A1 VAL 265 H -0.05 -0.10 -0.33 -0.55 8.24 7.20 1pe9A1 VAL 265 HA -0.24 0.32 0.97 -0.75 4.13 4.44 1pe9A1 VAL 265 HB -0.29 -0.03 -0.01 -0.04 2.12 1.75 1pe9A1 VAL 265 HG13 -0.83 -0.00 -0.11 -0.04 0.97 -0.01 1pe9A1 VAL 265 HG23 -0.12 0.02 -0.19 -0.04 0.95 0.62 1pe9A1 TYR 266 H 0.02 -0.02 -0.14 -0.55 8.29 7.60 1pe9A1 TYR 266 HA -0.01 0.24 0.77 -0.75 4.56 4.81 1pe9A1 TYR 266 HB2 0.02 -0.09 0.07 -0.04 3.06 3.02 1pe9A1 TYR 266 HB3 0.01 0.05 -0.15 -0.04 2.98 2.85 1pe9A1 TYR 266 HD2 -0.03 0.01 -0.17 -0.04 7.15 6.92 1pe9A1 TYR 266 HE2 -0.07 0.00 -0.07 -0.04 6.85 6.67 1pe9A1 ARG 267 H 0.03 0.22 -0.30 -0.55 8.46 7.86 1pe9A1 ARG 267 HA 0.09 -0.06 0.37 -0.75 4.34 3.98 1pe9A1 ARG 267 HB2 0.02 0.04 -0.04 -0.04 1.90 1.88 1pe9A1 ARG 267 HB3 0.03 -0.03 -0.02 -0.04 1.80 1.74 1pe9A1 ARG 267 HG2 0.06 0.14 -0.11 -0.04 1.67 1.73 1pe9A1 ARG 267 HG3 0.05 -0.09 -0.16 -0.04 1.67 1.42 1pe9A1 ARG 267 HD2 0.02 -0.05 -0.05 -0.04 3.22 3.09 1pe9A1 ARG 267 HD3 0.03 -0.05 -0.05 -0.04 3.22 3.11 1pe9A1 TYR 268 H 0.20 0.30 0.19 -0.55 8.29 8.43 1pe9A1 TYR 268 HA 0.01 0.16 0.40 -0.75 4.56 4.38 1pe9A1 TYR 268 HB2 0.04 -0.20 -0.07 -0.04 3.06 2.78 1pe9A1 TYR 268 HB3 0.03 -0.07 -0.22 -0.04 2.98 2.67 1pe9A1 TYR 268 HD2 0.02 0.06 -0.25 -0.04 7.15 6.94 1pe9A1 TYR 268 HE2 -0.02 0.01 -0.35 -0.04 6.85 6.45 1pe9A1 GLN 269 H -0.47 0.58 0.38 -0.55 8.47 8.41 1pe9A1 GLN 269 HA -0.09 0.13 0.84 -0.75 4.36 4.49 1pe9A1 GLN 269 HB2 -0.26 0.03 0.21 -0.04 2.15 2.09 1pe9A1 GLN 269 HB3 0.08 -0.07 -0.00 -0.04 2.02 1.98 1pe9A1 GLN 269 HG2 -0.06 0.22 -0.06 -0.04 2.40 2.46 1pe9A1 GLN 269 HG3 0.00 -0.11 -0.07 -0.04 2.39 2.17 1pe9A1 GLN 269 HE21 0.02 -0.05 -0.12 -0.04 6.97 6.79 1pe9A1 GLN 269 HE22 0.01 0.14 -0.25 -0.04 7.69 7.56 1pe9A1 TYR 270 H -0.80 0.39 0.32 -0.55 8.29 7.64 1pe9A1 TYR 270 HA -0.47 0.17 0.39 -0.75 4.56 3.90 1pe9A1 TYR 270 HB2 -0.15 -0.03 -0.18 -0.04 3.06 2.66 1pe9A1 TYR 270 HB3 -0.17 0.21 -0.22 -0.04 2.98 2.76 1pe9A1 TYR 270 HD2 -0.05 0.03 -0.61 -0.04 7.15 6.47 1pe9A1 TYR 270 HE2 0.14 0.02 -0.22 -0.04 6.85 6.74 1pe9A1 SER 271 H -0.03 0.58 0.21 -0.55 8.46 8.67 1pe9A1 SER 271 HA -0.20 0.09 0.89 -0.75 4.49 4.51 1pe9A1 SER 271 HB2 -0.49 0.14 0.22 -0.04 3.95 3.78 1pe9A1 SER 271 HB3 -0.84 -0.04 -0.01 -0.04 3.93 3.00 1pe9A1 PHE 272 H -0.09 0.53 0.35 -0.55 8.34 8.57 1pe9A1 PHE 272 HA 0.10 0.31 0.85 -0.75 4.62 5.12 1pe9A1 PHE 272 HB2 -0.26 -0.04 0.17 -0.04 3.15 2.98 1pe9A1 PHE 272 HB3 -0.05 0.04 -0.06 -0.04 3.06 2.95 1pe9A1 PHE 272 HD2 0.05 0.09 -0.07 -0.04 7.28 7.30 1pe9A1 PHE 272 HE2 0.31 -0.02 -0.12 -0.04 7.38 7.51 1pe9A1 PHE 272 HZ 0.28 -0.02 -0.10 -0.04 7.32 7.44 1pe9A1 GLY 273 H 0.32 0.66 0.40 -0.55 8.43 9.26 1pe9A1 GLY 273 HA2 0.08 0.28 0.92 -0.51 4.01 4.78 1pe9A1 GLY 273 HA3 0.29 -0.06 0.37 -0.51 4.01 4.09 1pe9A1 ILE 274 H 0.12 0.75 0.21 -0.55 8.25 8.77 1pe9A1 ILE 274 HA 0.08 0.16 0.77 -0.75 4.18 4.43 1pe9A1 ILE 274 HB 0.21 -0.05 0.08 -0.04 1.89 2.09 1pe9A1 ILE 274 HG12 -0.25 0.09 -0.23 -0.04 1.49 1.06 1pe9A1 ILE 274 HG13 -0.67 0.01 -0.29 -0.04 1.21 0.22 1pe9A1 ILE 274 HG23 0.12 -0.02 -0.27 -0.04 0.93 0.72 1pe9A1 ILE 274 HD13 -0.07 0.03 -0.31 -0.04 0.88 0.49 1pe9A1 GLY 275 H 0.04 0.65 0.26 -0.55 8.43 8.84 1pe9A1 GLY 275 HA2 0.09 -0.18 0.72 -0.51 4.01 4.13 1pe9A1 GLY 275 HA3 -0.04 0.12 0.27 -0.51 4.01 3.86 1pe9A1 THR 276 H -0.08 0.11 0.10 -0.55 8.28 7.87 1pe9A1 THR 276 HA -0.12 0.17 0.18 -0.75 4.39 3.87 1pe9A1 THR 276 HB -0.30 -0.05 0.15 -0.04 4.32 4.08 1pe9A1 THR 276 HG23 -0.24 0.04 -0.03 -0.04 1.22 0.96 1pe9A1 SER 277 H -0.14 0.20 0.26 -0.55 8.46 8.22 1pe9A1 SER 277 HA -0.12 0.03 0.42 -0.75 4.49 4.07 1pe9A1 SER 277 HB2 -0.79 0.05 -0.07 -0.04 3.95 3.10 1pe9A1 SER 277 HB3 -0.14 0.06 0.27 -0.04 3.93 4.08 1pe9A1 GLY 278 H -0.10 0.53 -0.29 -0.55 8.43 8.02 1pe9A1 GLY 278 HA2 -0.06 0.26 0.43 -0.51 4.01 4.14 1pe9A1 GLY 278 HA3 -0.03 0.07 0.07 -0.51 4.01 3.61 1pe9A1 SER 279 H 0.02 0.57 0.23 -0.55 8.46 8.74 1pe9A1 SER 279 HA 0.08 0.31 0.91 -0.75 4.49 5.03 1pe9A1 SER 279 HB2 -0.06 -0.07 -0.01 -0.04 3.95 3.76 1pe9A1 SER 279 HB3 -0.08 0.02 -0.13 -0.04 3.93 3.70 1pe9A1 VAL 280 H 0.20 0.48 0.19 -0.55 8.24 8.57 1pe9A1 VAL 280 HA 0.08 0.26 1.03 -0.75 4.13 4.75 1pe9A1 VAL 280 HB 0.15 -0.02 0.09 -0.04 2.12 2.30 1pe9A1 VAL 280 HG13 -0.52 -0.03 -0.24 -0.04 0.97 0.14 1pe9A1 VAL 280 HG23 0.04 -0.01 -0.24 -0.04 0.95 0.71 1pe9A1 LEU 281 H -0.19 0.76 0.30 -0.55 8.37 8.69 1pe9A1 LEU 281 HA -0.42 0.11 0.96 -0.75 4.35 4.25 1pe9A1 LEU 281 HB2 -1.77 0.01 0.01 -0.04 1.64 -0.16 1pe9A1 LEU 281 HB3 -0.53 0.00 0.26 -0.04 1.64 1.34 1pe9A1 LEU 281 HG -0.12 -0.05 -0.24 -0.04 1.64 1.18 1pe9A1 LEU 281 HD13 -0.23 0.02 -0.04 -0.04 0.93 0.65 1pe9A1 LEU 281 HD23 -0.52 0.01 -0.08 -0.04 0.89 0.26 1pe9A1 SER 282 H -0.37 0.76 0.32 -0.55 8.46 8.63 1pe9A1 SER 282 HA 0.05 0.36 0.98 -0.75 4.49 5.12 1pe9A1 SER 282 HB2 -0.26 0.00 0.01 -0.04 3.95 3.65 1pe9A1 SER 282 HB3 -0.15 0.04 0.19 -0.04 3.93 3.97 1pe9A1 GLU 283 H 0.22 0.67 0.42 -0.55 8.60 9.36 1pe9A1 GLU 283 HA 0.12 0.11 1.09 -0.75 4.29 4.86 1pe9A1 GLU 283 HB2 0.22 -0.03 0.03 -0.04 2.09 2.27 1pe9A1 GLU 283 HB3 0.14 0.05 0.03 -0.04 1.99 2.17 1pe9A1 GLU 283 HG2 0.04 0.02 -0.14 -0.04 2.34 2.22 1pe9A1 GLU 283 HG3 0.10 -0.03 -0.63 -0.04 2.34 1.73 1pe9A1 GLY 284 H 0.13 0.68 0.21 -0.55 8.43 8.91 1pe9A1 GLY 284 HA2 0.12 0.26 0.24 -0.51 4.01 4.12 1pe9A1 GLY 284 HA3 0.15 0.08 0.42 -0.51 4.01 4.15 1pe9A1 ASN 285 H 0.18 -0.01 -0.19 -0.55 8.53 7.97 1pe9A1 ASN 285 HA 0.11 0.16 0.85 -0.75 4.76 5.12 1pe9A1 ASN 285 HB2 0.15 -0.08 -0.04 -0.04 2.88 2.87 1pe9A1 ASN 285 HB3 -0.15 0.08 -0.06 -0.04 2.79 2.62 1pe9A1 ASN 285 HD21 0.44 0.32 -0.05 -0.04 7.03 7.70 1pe9A1 ASN 285 HD22 0.48 -0.08 -0.08 -0.04 7.74 8.02 1pe9A1 SER 286 H -0.02 0.74 0.35 -0.55 8.46 8.98 1pe9A1 SER 286 HA 0.03 0.12 1.00 -0.75 4.49 4.89 1pe9A1 SER 286 HB2 0.03 0.01 -0.07 -0.04 3.95 3.89 1pe9A1 SER 286 HB3 0.00 0.04 0.20 -0.04 3.93 4.14 1pe9A1 PHE 287 H 0.19 0.73 0.28 -0.55 8.34 8.99 1pe9A1 PHE 287 HA 0.11 0.24 1.01 -0.75 4.62 5.23 1pe9A1 PHE 287 HB2 -0.01 0.03 0.28 -0.04 3.15 3.41 1pe9A1 PHE 287 HB3 -0.09 -0.01 0.00 -0.04 3.06 2.92 1pe9A1 PHE 287 HD2 -0.13 0.09 -0.09 -0.04 7.28 7.12 1pe9A1 PHE 287 HE2 -0.71 -0.03 -0.12 -0.04 7.38 6.48 1pe9A1 PHE 287 HZ -0.18 0.00 -0.13 -0.04 7.32 6.98 1pe9A1 THR 288 H 0.10 0.86 0.26 -0.55 8.28 8.95 1pe9A1 THR 288 HA 0.05 -0.01 0.96 -0.75 4.39 4.63 1pe9A1 THR 288 HB 0.03 0.05 0.27 -0.04 4.32 4.64 1pe9A1 THR 288 HG23 0.02 0.00 -0.02 -0.04 1.22 1.18 1pe9A1 ILE 289 H -0.02 0.21 -0.04 -0.55 8.25 7.85 1pe9A1 ILE 289 HA -0.12 0.27 0.98 -0.75 4.18 4.55 1pe9A1 ILE 289 HB -0.14 0.02 0.02 -0.04 1.89 1.75 1pe9A1 ILE 289 HG12 -0.13 -0.11 -0.31 -0.04 1.49 0.89 1pe9A1 ILE 289 HG13 -0.59 0.07 -0.20 -0.04 1.21 0.46 1pe9A1 ILE 289 HG23 -0.29 0.03 -0.30 -0.04 0.93 0.33 1pe9A1 ILE 289 HD13 -0.54 0.03 -0.36 -0.04 0.88 -0.03 1pe9A1 ALA 290 H -0.02 0.60 0.35 -0.55 8.40 8.78 1pe9A1 ALA 290 HA 0.00 0.05 0.49 -0.75 4.34 4.13 1pe9A1 ALA 290 HB3 0.01 -0.00 0.15 -0.04 1.41 1.52 1pe9A1 ASN 291 H 0.01 0.15 0.17 -0.55 8.53 8.31 1pe9A1 ASN 291 HA 0.01 0.03 0.30 -0.75 4.76 4.35 1pe9A1 ASN 291 HB2 0.03 -0.02 -0.15 -0.04 2.88 2.69 1pe9A1 ASN 291 HB3 0.02 0.08 0.16 -0.04 2.79 3.01 1pe9A1 ASN 291 HD21 0.02 0.08 -0.09 -0.04 7.03 7.00 1pe9A1 ASN 291 HD22 0.02 -0.14 -0.24 -0.04 7.74 7.34 1pe9A1 LEU 292 H 0.00 0.26 -0.25 -0.55 8.37 7.83 1pe9A1 LEU 292 HA 0.02 0.15 0.77 -0.75 4.35 4.54 1pe9A1 LEU 292 HB2 0.01 0.03 -0.22 -0.04 1.64 1.42 1pe9A1 LEU 292 HB3 -0.03 0.08 0.01 -0.04 1.64 1.66 1pe9A1 LEU 292 HG -0.00 0.02 -0.36 -0.04 1.64 1.26 1pe9A1 LEU 292 HD13 0.04 0.04 -0.02 -0.04 0.93 0.95 1pe9A1 LEU 292 HD23 -0.02 -0.02 -0.15 -0.04 0.89 0.66 1pe9A1 SER 293 H 0.01 0.17 0.02 -0.55 8.46 8.11 1pe9A1 SER 293 HA 0.01 0.16 0.59 -0.75 4.49 4.50 1pe9A1 SER 293 HB2 0.01 -0.04 0.11 -0.04 3.95 4.00 1pe9A1 SER 293 HB3 0.01 0.09 0.05 -0.04 3.93 4.04 1pe9A1 ALA 294 H 0.01 0.20 0.17 -0.55 8.40 8.23 1pe9A1 ALA 294 HA 0.01 0.12 0.36 -0.75 4.34 4.08 1pe9A1 ALA 294 HB3 0.02 0.04 0.12 -0.04 1.41 1.54 1pe9A1 SER 295 H 0.01 0.04 -0.26 -0.55 8.46 7.70 1pe9A1 SER 295 HA 0.01 0.12 0.44 -0.75 4.49 4.30 1pe9A1 SER 295 HB2 0.01 0.07 0.08 -0.04 3.95 4.06 1pe9A1 SER 295 HB3 0.01 -0.00 0.08 -0.04 3.93 3.98 1pe9A1 LYS 296 H 0.01 0.40 -0.51 -0.55 8.42 7.77 1pe9A1 LYS 296 HA 0.00 0.21 0.83 -0.75 4.32 4.61 1pe9A1 LYS 296 HB2 0.01 0.02 0.06 -0.04 1.87 1.93 1pe9A1 LYS 296 HB3 0.01 0.03 0.17 -0.04 1.79 1.96 1pe9A1 LYS 296 HG2 0.01 -0.15 -0.17 -0.04 1.46 1.11 1pe9A1 LYS 296 HG3 0.01 0.03 -0.00 -0.04 1.46 1.45 1pe9A1 LYS 296 HD2 0.00 0.04 -0.00 -0.04 1.69 1.69 1pe9A1 LYS 296 HD3 0.00 0.13 -0.14 -0.04 1.68 1.63 1pe9A1 LYS 296 HE2 -0.00 0.04 -0.04 -0.04 2.99 2.95 1pe9A1 LYS 296 HE3 0.00 -0.05 -0.10 -0.04 2.99 2.80 1pe9A1 ALA 297 H 0.00 0.43 -0.34 -0.55 8.40 7.94 1pe9A1 ALA 297 HA -0.03 0.04 0.29 -0.75 4.34 3.88 1pe9A1 ALA 297 HB3 0.00 0.02 0.08 -0.04 1.41 1.46 1pe9A1 CYS 298 H -0.00 0.15 -0.35 -0.55 8.50 7.75 1pe9A1 CYS 298 HA -0.01 0.00 0.39 -0.75 4.58 4.21 1pe9A1 CYS 298 HB2 -0.00 0.03 0.02 -0.04 2.97 2.98 1pe9A1 CYS 298 HB3 0.01 0.12 0.14 -0.04 2.97 3.20 1pe9A1 LYS 299 H -0.01 0.49 -0.48 -0.55 8.42 7.86 1pe9A1 LYS 299 HA -0.02 0.10 0.38 -0.75 4.32 4.03 1pe9A1 LYS 299 HB2 0.02 -0.02 0.11 -0.04 1.87 1.95 1pe9A1 LYS 299 HB3 0.06 -0.03 0.01 -0.04 1.79 1.79 1pe9A1 LYS 299 HG2 0.12 0.01 -0.12 -0.04 1.46 1.42 1pe9A1 LYS 299 HG3 0.03 0.01 0.12 -0.04 1.46 1.58 1pe9A1 LYS 299 HD2 0.06 -0.07 0.03 -0.04 1.69 1.67 1pe9A1 LYS 299 HD3 0.16 -0.11 -0.07 -0.04 1.68 1.61 1pe9A1 LYS 299 HE2 0.11 0.01 -0.15 -0.04 2.99 2.92 1pe9A1 LYS 299 HE3 0.04 -0.02 0.11 -0.04 2.99 3.07 1pe9A1 VAL 300 H -0.10 0.39 -0.29 -0.55 8.24 7.69 1pe9A1 VAL 300 HA 0.04 0.01 0.39 -0.75 4.13 3.82 1pe9A1 VAL 300 HB -0.91 -0.12 0.04 -0.04 2.12 1.09 1pe9A1 VAL 300 HG13 -0.41 0.02 -0.03 -0.04 0.97 0.51 1pe9A1 VAL 300 HG23 -0.42 0.06 -0.12 -0.04 0.95 0.43 1pe9A1 VAL 301 H -0.13 0.52 -0.35 -0.55 8.24 7.73 1pe9A1 VAL 301 HA -0.14 0.13 1.01 -0.75 4.13 4.37 1pe9A1 VAL 301 HB -0.63 -0.11 -0.12 -0.04 2.12 1.22 1pe9A1 VAL 301 HG13 -0.26 -0.00 0.03 -0.04 0.97 0.70 1pe9A1 VAL 301 HG23 -1.25 -0.00 -0.22 -0.04 0.95 -0.56 1pe9A1 LYS 302 H -0.21 0.66 0.27 -0.55 8.42 8.59 1pe9A1 LYS 302 HA -0.17 0.23 1.04 -0.75 4.32 4.66 1pe9A1 LYS 302 HB2 -0.44 0.09 -0.13 -0.04 1.87 1.35 1pe9A1 LYS 302 HB3 -1.04 -0.11 0.00 -0.04 1.79 0.60 1pe9A1 LYS 302 HG2 -1.17 0.04 -0.33 -0.04 1.46 -0.04 1pe9A1 LYS 302 HG3 -0.46 0.03 0.03 -0.04 1.46 1.02 1pe9A1 LYS 302 HD2 -0.27 0.06 -0.09 -0.04 1.69 1.35 1pe9A1 LYS 302 HD3 -0.65 -0.10 -0.13 -0.04 1.68 0.76 1pe9A1 LYS 302 HE2 -0.14 -0.03 -0.06 -0.04 2.99 2.72 1pe9A1 LYS 302 HE3 -0.70 -0.00 -0.07 -0.04 2.99 2.17 1pe9A1 LYS 303 H -0.15 0.22 0.15 -0.55 8.42 8.09 1pe9A1 LYS 303 HA 0.13 0.03 0.71 -0.75 4.32 4.44 1pe9A1 LYS 303 HB2 -0.14 0.03 0.02 -0.04 1.87 1.73 1pe9A1 LYS 303 HB3 -0.20 0.00 0.13 -0.04 1.79 1.68 1pe9A1 LYS 303 HG2 -0.06 -0.00 -0.36 -0.04 1.46 0.99 1pe9A1 LYS 303 HG3 0.05 0.19 0.02 -0.04 1.46 1.68 1pe9A1 LYS 303 HD2 -0.19 -0.05 -0.03 -0.04 1.69 1.37 1pe9A1 LYS 303 HD3 -0.12 -0.01 -0.06 -0.04 1.68 1.45 1pe9A1 LYS 303 HE2 -0.43 -0.00 0.05 -0.04 2.99 2.57 1pe9A1 LYS 303 HE3 -0.76 -0.03 -0.01 -0.04 2.99 2.15 1pe9A1 PHE 304 H 0.14 0.39 0.23 -0.55 8.34 8.54 1pe9A1 PHE 304 HA -0.06 0.23 0.89 -0.75 4.62 4.93 1pe9A1 PHE 304 HB2 -0.05 -0.11 0.07 -0.04 3.15 3.03 1pe9A1 PHE 304 HB3 -0.05 -0.02 0.03 -0.04 3.06 2.99 1pe9A1 PHE 304 HD2 -0.08 -0.02 -0.18 -0.04 7.28 6.96 1pe9A1 PHE 304 HE2 -0.31 -0.02 -0.09 -0.04 7.38 6.92 1pe9A1 PHE 304 HZ -0.24 -0.00 -0.13 -0.04 7.32 6.90 1pe9A1 ASN 305 H 0.15 0.00 0.33 -0.55 8.53 8.47 1pe9A1 ASN 305 HA 0.02 0.29 0.85 -0.75 4.76 5.16 1pe9A1 ASN 305 HB2 0.01 -0.21 0.10 -0.04 2.88 2.74 1pe9A1 ASN 305 HB3 -0.01 0.01 0.20 -0.04 2.79 2.94 1pe9A1 ASN 305 HD21 0.03 0.06 -0.06 -0.04 7.03 7.02 1pe9A1 ASN 305 HD22 0.02 -0.12 -0.02 -0.04 7.74 7.57 1pe9A1 GLY 306 H 0.09 0.23 0.20 -0.55 8.43 8.41 1pe9A1 GLY 306 HA2 0.00 0.01 0.73 -0.51 4.01 4.23 1pe9A1 GLY 306 HA3 0.05 0.23 0.05 -0.51 4.01 3.83 1pe9A1 SER 307 H 0.07 0.04 0.22 -0.55 8.46 8.25 1pe9A1 SER 307 HA 0.25 0.23 0.78 -0.75 4.49 5.00 1pe9A1 SER 307 HB2 0.06 -0.02 0.16 -0.04 3.95 4.10 1pe9A1 SER 307 HB3 0.03 0.10 -0.20 -0.04 3.93 3.81 1pe9A1 ILE 308 H 0.11 0.11 0.21 -0.55 8.25 8.13 1pe9A1 ILE 308 HA 0.14 0.35 0.89 -0.75 4.18 4.80 1pe9A1 ILE 308 HB 0.03 0.14 0.32 -0.04 1.89 2.35 1pe9A1 ILE 308 HG12 0.02 -0.13 0.03 -0.04 1.49 1.37 1pe9A1 ILE 308 HG13 -0.04 0.01 -0.02 -0.04 1.21 1.12 1pe9A1 ILE 308 HG23 -0.00 0.02 -0.20 -0.04 0.93 0.70 1pe9A1 ILE 308 HD13 0.02 0.05 -0.17 -0.04 0.88 0.74 1pe9A1 PHE 309 H 0.20 0.76 0.24 -0.55 8.34 8.99 1pe9A1 PHE 309 HA -0.05 0.23 0.76 -0.75 4.62 4.80 1pe9A1 PHE 309 HB2 -0.47 0.04 -0.20 -0.04 3.15 2.49 1pe9A1 PHE 309 HB3 -0.62 -0.01 -0.14 -0.04 3.06 2.25 1pe9A1 PHE 309 HD2 -0.26 0.01 -0.16 -0.04 7.28 6.83 1pe9A1 PHE 309 HE2 -0.26 -0.05 -0.16 -0.04 7.38 6.87 1pe9A1 PHE 309 HZ 0.06 -0.07 -0.17 -0.04 7.32 7.10 1pe9A1 SER 310 H -0.68 0.55 0.37 -0.55 8.46 8.15 1pe9A1 SER 310 HA -0.33 0.17 0.86 -0.75 4.49 4.43 1pe9A1 SER 310 HB2 -0.15 0.02 0.19 -0.04 3.95 3.97 1pe9A1 SER 310 HB3 -0.14 0.06 0.04 -0.04 3.93 3.86 1pe9A1 ASP 311 H -0.23 0.21 0.18 -0.55 8.40 8.01 1pe9A1 ASP 311 HA -0.20 0.50 1.15 -0.75 4.63 5.34 1pe9A1 ASP 311 HB2 0.00 0.04 -0.08 -0.04 2.71 2.63 1pe9A1 ASP 311 HB3 0.06 -0.10 0.07 -0.04 2.70 2.69 1pe9A1 ASN 312 H 0.02 0.65 0.39 -0.55 8.53 9.04 1pe9A1 ASN 312 HA 0.02 0.16 1.03 -0.75 4.76 5.21 1pe9A1 ASN 312 HB2 0.03 -0.01 0.22 -0.04 2.88 3.08 1pe9A1 ASN 312 HB3 0.02 0.03 0.07 -0.04 2.79 2.87 1pe9A1 ASN 312 HD21 -0.02 0.04 -0.07 -0.04 7.03 6.94 1pe9A1 ASN 312 HD22 0.00 -0.00 -0.05 -0.04 7.74 7.65 1pe9A1 GLY 313 H 0.06 0.22 0.18 -0.55 8.43 8.33 1pe9A1 GLY 313 HA2 0.07 0.08 0.41 -0.51 4.01 4.06 1pe9A1 GLY 313 HA3 0.07 0.07 0.43 -0.51 4.01 4.07 1pe9A1 SER 314 H 0.14 0.04 -0.17 -0.55 8.46 7.93 1pe9A1 SER 314 HA 0.16 0.18 0.71 -0.75 4.49 4.78 1pe9A1 SER 314 HB2 0.30 -0.01 -0.02 -0.04 3.95 4.17 1pe9A1 SER 314 HB3 0.40 0.13 0.04 -0.04 3.93 4.46 1pe9A1 VAL 315 H 0.19 0.61 0.34 -0.55 8.24 8.83 1pe9A1 VAL 315 HA 0.13 0.18 0.88 -0.75 4.13 4.57 1pe9A1 VAL 315 HB 0.09 -0.05 -0.37 -0.04 2.12 1.75 1pe9A1 VAL 315 HG13 0.08 0.03 -0.34 -0.04 0.97 0.70 1pe9A1 VAL 315 HG23 0.09 0.00 -0.11 -0.04 0.95 0.89 1pe9A1 LEU 316 H 0.10 0.84 0.18 -0.55 8.37 8.95 1pe9A1 LEU 316 HA 0.18 0.29 1.03 -0.75 4.35 5.10 1pe9A1 LEU 316 HB2 0.06 -0.02 -0.03 -0.04 1.64 1.62 1pe9A1 LEU 316 HB3 0.06 0.04 0.11 -0.04 1.64 1.80 1pe9A1 LEU 316 HG 0.03 0.01 -0.27 -0.04 1.64 1.37 1pe9A1 LEU 316 HD13 0.01 0.03 -0.02 -0.04 0.93 0.91 1pe9A1 LEU 316 HD23 -0.00 0.01 -0.13 -0.04 0.89 0.72 1pe9A1 ASN 317 H 0.08 0.75 0.39 -0.55 8.53 9.21 1pe9A1 ASN 317 HA 0.04 -0.01 0.40 -0.75 4.76 4.44 1pe9A1 ASN 317 HB2 0.03 0.11 -0.05 -0.04 2.88 2.93 1pe9A1 ASN 317 HB3 0.03 0.00 0.22 -0.04 2.79 2.99 1pe9A1 ASN 317 HD21 -0.00 0.27 0.09 -0.04 7.03 7.35 1pe9A1 ASN 317 HD22 0.01 -0.03 -0.02 -0.04 7.74 7.67 1pe9A1 GLY 318 H 0.06 0.06 -0.35 -0.55 8.43 7.66 1pe9A1 GLY 318 HA2 0.04 -0.05 0.22 -0.51 4.01 3.71 1pe9A1 GLY 318 HA3 0.04 0.15 0.49 -0.51 4.01 4.17 1pe9A1 SER 319 H 0.05 0.50 -0.32 -0.55 8.46 8.15 1pe9A1 SER 319 HA 0.04 0.17 1.01 -0.75 4.49 4.96 1pe9A1 SER 319 HB2 0.04 0.05 0.07 -0.04 3.95 4.07 1pe9A1 SER 319 HB3 0.04 0.02 0.07 -0.04 3.93 4.02 1pe9A1 ALA 320 H 0.05 0.12 0.16 -0.55 8.40 8.17 1pe9A1 ALA 320 HA 0.08 0.19 0.47 -0.75 4.34 4.32 1pe9A1 ALA 320 HB3 0.05 0.00 0.09 -0.04 1.41 1.51 1pe9A1 VAL 321 H 0.10 0.53 0.28 -0.55 8.24 8.60 1pe9A1 VAL 321 HA 0.06 0.21 1.03 -0.75 4.13 4.68 1pe9A1 VAL 321 HB 0.06 0.02 -0.11 -0.04 2.12 2.05 1pe9A1 VAL 321 HG13 0.08 0.02 -0.11 -0.04 0.97 0.91 1pe9A1 VAL 321 HG23 0.15 0.02 -0.33 -0.04 0.95 0.74 1pe9A1 ASP 322 H 0.05 0.26 0.13 -0.55 8.40 8.30 1pe9A1 ASP 322 HA 0.07 0.13 0.88 -0.75 4.63 4.95 1pe9A1 ASP 322 HB2 0.05 0.06 0.04 -0.04 2.71 2.81 1pe9A1 ASP 322 HB3 0.05 0.04 0.17 -0.04 2.70 2.92 1pe9A1 LEU 323 H 0.11 0.22 0.13 -0.55 8.37 8.28 1pe9A1 LEU 323 HA 0.11 0.24 0.84 -0.75 4.35 4.79 1pe9A1 LEU 323 HB2 0.30 0.00 -0.02 -0.04 1.64 1.88 1pe9A1 LEU 323 HB3 0.27 0.06 0.08 -0.04 1.64 2.01 1pe9A1 LEU 323 HG 0.13 -0.05 -0.43 -0.04 1.64 1.25 1pe9A1 LEU 323 HD13 0.22 0.00 -0.15 -0.04 0.93 0.96 1pe9A1 LEU 323 HD23 0.02 0.06 -0.26 -0.04 0.89 0.67 1pe9A1 SER 324 H 0.09 0.08 -0.01 -0.55 8.46 8.08 1pe9A1 SER 324 HA 0.13 0.16 0.48 -0.75 4.49 4.50 1pe9A1 SER 324 HB2 0.06 0.08 0.16 -0.04 3.95 4.21 1pe9A1 SER 324 HB3 0.06 -0.02 0.17 -0.04 3.93 4.11 1pe9A1 GLY 325 H 0.08 0.06 -0.48 -0.55 8.43 7.54 1pe9A1 GLY 325 HA2 0.04 0.24 0.83 -0.51 4.01 4.61 1pe9A1 GLY 325 HA3 0.04 0.03 0.28 -0.51 4.01 3.85 1pe9A1 CYS 326 H 0.15 0.38 -0.29 -0.55 8.50 8.19 1pe9A1 CYS 326 HA 0.02 0.14 0.58 -0.75 4.58 4.57 1pe9A1 CYS 326 HB2 0.37 0.08 0.07 -0.04 2.97 3.44 1pe9A1 CYS 326 HB3 0.20 0.09 0.17 -0.04 2.97 3.39 1pe9A1 GLY 327 H 0.01 0.05 -0.42 -0.55 8.43 7.52 1pe9A1 GLY 327 HA2 -0.12 0.01 0.21 -0.51 4.01 3.60 1pe9A1 GLY 327 HA3 -0.31 0.17 0.62 -0.51 4.01 3.97 1pe9A1 PHE 328 H 0.19 0.03 0.00 -0.55 8.34 8.01 1pe9A1 PHE 328 HA 0.04 0.26 1.10 -0.75 4.62 5.27 1pe9A1 PHE 328 HB2 0.23 0.00 -0.00 -0.04 3.15 3.34 1pe9A1 PHE 328 HB3 0.16 0.09 0.07 -0.04 3.06 3.34 1pe9A1 PHE 328 HD2 0.07 -0.06 -0.27 -0.04 7.28 6.98 1pe9A1 PHE 328 HE2 -0.11 0.01 -0.18 -0.04 7.38 7.05 1pe9A1 PHE 328 HZ -0.19 -0.06 -0.37 -0.04 7.32 6.65 1pe9A1 SER 329 H 0.21 0.83 0.43 -0.55 8.46 9.38 1pe9A1 SER 329 HA 0.08 0.07 0.75 -0.75 4.49 4.64 1pe9A1 SER 329 HB2 0.07 -0.02 0.01 -0.04 3.95 3.97 1pe9A1 SER 329 HB3 0.04 -0.01 0.07 -0.04 3.93 3.99 1pe9A1 ALA 330 H 0.05 0.08 0.15 -0.55 8.40 8.14 1pe9A1 ALA 330 HA 0.06 0.11 0.33 -0.75 4.34 4.08 1pe9A1 ALA 330 HB3 0.04 0.02 0.03 -0.04 1.41 1.46 1pe9A1 TYR 331 H 0.11 0.11 0.04 -0.55 8.29 8.00 1pe9A1 TYR 331 HA -0.01 0.04 0.51 -0.75 4.56 4.34 1pe9A1 TYR 331 HB2 -0.08 0.04 -0.01 -0.04 3.06 2.97 1pe9A1 TYR 331 HB3 -0.07 -0.02 0.13 -0.04 2.98 2.98 1pe9A1 TYR 331 HD2 -0.03 0.02 -0.42 -0.04 7.15 6.69 1pe9A1 TYR 331 HE2 0.02 0.13 -0.31 -0.04 6.85 6.65 1pe9A1 THR 332 H -0.16 0.11 0.13 -0.55 8.28 7.81 1pe9A1 THR 332 HA 0.05 0.24 0.87 -0.75 4.39 4.80 1pe9A1 THR 332 HB -0.01 -0.00 0.02 -0.04 4.32 4.29 1pe9A1 THR 332 HG23 0.00 0.05 -0.20 -0.04 1.22 1.03 1pe9A1 SER 333 H -0.34 -0.05 0.00 -0.55 8.46 7.53 1pe9A1 SER 333 HA -0.01 0.04 0.39 -0.75 4.49 4.15 1pe9A1 SER 333 HB2 -0.31 -0.04 -0.03 -0.04 3.95 3.54 1pe9A1 SER 333 HB3 0.06 0.12 -0.01 -0.04 3.93 4.05 1pe9A1 LYS 334 H 0.07 0.07 0.13 -0.55 8.42 8.14 1pe9A1 LYS 334 HA 0.05 0.13 0.57 -0.75 4.32 4.31 1pe9A1 LYS 334 HB2 0.04 -0.03 0.03 -0.04 1.87 1.86 1pe9A1 LYS 334 HB3 -0.00 0.07 -0.10 -0.04 1.79 1.72 1pe9A1 LYS 334 HG2 0.03 -0.00 0.02 -0.04 1.46 1.46 1pe9A1 LYS 334 HG3 0.01 -0.01 -0.01 -0.04 1.46 1.41 1pe9A1 LYS 334 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.60 1pe9A1 LYS 334 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.63 1pe9A1 LYS 334 HE2 0.04 0.04 -0.20 -0.04 2.99 2.83 1pe9A1 LYS 334 HE3 0.03 0.17 -0.14 -0.04 2.99 3.00 1pe9A1 ILE 335 H -0.06 0.18 0.09 -0.55 8.25 7.90 1pe9A1 ILE 335 HA -0.26 0.12 0.65 -0.75 4.18 3.94 1pe9A1 ILE 335 HB -0.19 0.01 0.13 -0.04 1.89 1.80 1pe9A1 ILE 335 HG12 -0.20 0.05 -0.11 -0.04 1.49 1.19 1pe9A1 ILE 335 HG13 -0.78 -0.04 -0.05 -0.04 1.21 0.31 1pe9A1 ILE 335 HG23 -1.16 -0.00 -0.10 -0.04 0.93 -0.37 1pe9A1 ILE 335 HD13 -0.26 0.01 -0.13 -0.04 0.88 0.46 1pe9A1 PRO 336 HA -0.13 0.09 0.41 -0.51 4.44 4.30 1pe9A1 PRO 336 HB2 -0.10 0.03 -0.02 -0.04 2.28 2.15 1pe9A1 PRO 336 HB3 -0.05 0.02 0.03 -0.04 2.02 1.98 1pe9A1 PRO 336 HG2 -0.59 0.00 -0.02 -0.04 2.03 1.37 1pe9A1 PRO 336 HG3 -0.56 0.05 0.02 -0.04 2.03 1.49 1pe9A1 PRO 336 HD2 -0.94 0.01 0.18 -0.04 3.68 2.90 1pe9A1 PRO 336 HD3 -0.12 0.32 0.15 -0.04 3.65 3.95 1pe9A1 TYR 337 H -0.93 0.02 -0.24 -0.55 8.29 6.58 1pe9A1 TYR 337 HA -0.06 0.21 0.87 -0.75 4.56 4.82 1pe9A1 TYR 337 HB2 -0.04 0.22 0.07 -0.04 3.06 3.26 1pe9A1 TYR 337 HB3 -0.13 0.08 -0.02 -0.04 2.98 2.87 1pe9A1 TYR 337 HD2 -0.27 0.16 -0.35 -0.04 7.15 6.66 1pe9A1 TYR 337 HE2 -0.85 0.02 -0.14 -0.04 6.85 5.84 1pe9A1 ILE 338 H 0.11 0.15 0.12 -0.55 8.25 8.08 1pe9A1 ILE 338 HA -0.01 0.10 0.52 -0.75 4.18 4.04 1pe9A1 ILE 338 HB 0.03 -0.02 0.06 -0.04 1.89 1.92 1pe9A1 ILE 338 HG12 0.01 0.01 0.04 -0.04 1.49 1.51 1pe9A1 ILE 338 HG13 -0.01 -0.00 0.01 -0.04 1.21 1.17 1pe9A1 ILE 338 HG23 -0.05 -0.01 -0.11 -0.04 0.93 0.73 1pe9A1 ILE 338 HD13 -0.05 0.02 -0.04 -0.04 0.88 0.77 1pe9A1 TYR 339 H -0.23 0.31 0.20 -0.55 8.29 8.02 1pe9A1 TYR 339 HA -0.04 0.10 0.47 -0.75 4.56 4.34 1pe9A1 TYR 339 HB2 -0.25 -0.05 -0.03 -0.04 3.06 2.70 1pe9A1 TYR 339 HB3 0.18 0.08 -0.28 -0.04 2.98 2.92 1pe9A1 TYR 339 HD2 -0.53 0.13 -0.28 -0.04 7.15 6.42 1pe9A1 TYR 339 HE2 -0.27 0.01 -0.08 -0.04 6.85 6.47 1pe9A1 ASP 340 H 0.02 0.21 0.02 -0.55 8.40 8.11 1pe9A1 ASP 340 HA -0.18 0.19 0.95 -0.75 4.63 4.83 1pe9A1 ASP 340 HB2 -0.06 0.04 -0.13 -0.04 2.71 2.52 1pe9A1 ASP 340 HB3 -0.00 -0.01 0.08 -0.04 2.70 2.72 1pe9A1 VAL 341 H -0.14 0.20 0.01 -0.55 8.24 7.76 1pe9A1 VAL 341 HA 0.17 0.08 0.61 -0.75 4.13 4.23 1pe9A1 VAL 341 HB 0.00 -0.01 0.09 -0.04 2.12 2.17 1pe9A1 VAL 341 HG13 0.15 0.02 -0.22 -0.04 0.97 0.88 1pe9A1 VAL 341 HG23 -0.03 -0.00 -0.10 -0.04 0.95 0.78 1pe9A1 GLN 342 H 0.15 0.16 0.15 -0.55 8.47 8.38 1pe9A1 GLN 342 HA 0.04 0.12 0.53 -0.75 4.36 4.29 1pe9A1 GLN 342 HB2 0.08 -0.04 0.05 -0.04 2.15 2.21 1pe9A1 GLN 342 HB3 0.05 0.04 0.05 -0.04 2.02 2.12 1pe9A1 GLN 342 HG2 0.05 0.00 -0.04 -0.04 2.40 2.37 1pe9A1 GLN 342 HG3 0.09 0.07 0.05 -0.04 2.39 2.56 1pe9A1 GLN 342 HE21 0.06 0.01 0.02 -0.04 6.97 7.02 1pe9A1 GLN 342 HE22 0.09 0.02 0.05 -0.04 7.69 7.80 1pe9A1 PRO 343 HA 0.05 0.03 0.46 -0.51 4.44 4.48 1pe9A1 PRO 343 HB2 0.03 -0.04 0.05 -0.04 2.28 2.28 1pe9A1 PRO 343 HB3 0.03 0.04 0.07 -0.04 2.02 2.11 1pe9A1 PRO 343 HG2 0.02 0.02 0.09 -0.04 2.03 2.12 1pe9A1 PRO 343 HG3 0.02 0.07 0.09 -0.04 2.03 2.17 1pe9A1 PRO 343 HD2 0.03 0.06 0.20 -0.04 3.68 3.92 1pe9A1 PRO 343 HD3 0.02 0.19 0.25 -0.04 3.65 4.07 1pe9A1 MET 344 H 0.07 0.16 0.21 -0.55 8.47 8.35 1pe9A1 MET 344 HA 0.06 0.05 0.59 -0.75 4.52 4.46 1pe9A1 MET 344 HB2 0.08 0.18 0.03 -0.04 2.15 2.39 1pe9A1 MET 344 HB3 0.07 0.00 0.09 -0.04 2.03 2.16 1pe9A1 MET 344 HG2 0.06 -0.00 -0.44 -0.04 2.63 2.20 1pe9A1 MET 344 HG3 0.05 -0.09 -0.33 -0.04 2.56 2.15 1pe9A1 MET 344 HE3 0.05 0.02 -0.09 -0.04 2.10 2.04 1pe9A1 THR 345 H 0.04 0.15 0.27 -0.55 8.28 8.19 1pe9A1 THR 345 HA 0.04 0.27 0.79 -0.75 4.39 4.73 1pe9A1 THR 345 HB 0.03 -0.05 0.16 -0.04 4.32 4.42 1pe9A1 THR 345 HG23 0.03 0.08 -0.21 -0.04 1.22 1.09 1pe9A1 THR 346 H 0.03 0.26 0.16 -0.55 8.28 8.17 1pe9A1 THR 346 HA 0.02 0.10 0.42 -0.75 4.39 4.18 1pe9A1 THR 346 HB 0.02 0.06 0.04 -0.04 4.32 4.39 1pe9A1 THR 346 HG23 0.02 0.02 0.03 -0.04 1.22 1.26 1pe9A1 GLU 347 H 0.02 0.07 -0.17 -0.55 8.60 7.97 1pe9A1 GLU 347 HA 0.01 0.14 0.42 -0.75 4.29 4.11 1pe9A1 GLU 347 HB2 0.02 -0.05 0.07 -0.04 2.09 2.09 1pe9A1 GLU 347 HB3 0.02 0.09 -0.03 -0.04 1.99 2.03 1pe9A1 GLU 347 HG2 0.01 0.07 0.02 -0.04 2.34 2.40 1pe9A1 GLU 347 HG3 0.01 0.06 0.02 -0.04 2.34 2.39 1pe9A1 LEU 348 H 0.02 0.03 -0.19 -0.55 8.37 7.69 1pe9A1 LEU 348 HA 0.02 0.11 0.44 -0.75 4.35 4.18 1pe9A1 LEU 348 HB2 0.03 0.05 0.13 -0.04 1.64 1.81 1pe9A1 LEU 348 HB3 0.03 -0.10 0.18 -0.04 1.64 1.71 1pe9A1 LEU 348 HG 0.03 -0.00 -0.17 -0.04 1.64 1.46 1pe9A1 LEU 348 HD13 0.04 0.00 0.04 -0.04 0.93 0.98 1pe9A1 LEU 348 HD23 0.06 0.02 -0.10 -0.04 0.89 0.82 1pe9A1 ALA 349 H 0.02 0.48 -0.16 -0.55 8.40 8.19 1pe9A1 ALA 349 HA 0.00 0.05 0.32 -0.75 4.34 3.96 1pe9A1 ALA 349 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 1pe9A1 GLN 350 H 0.01 0.46 -0.28 -0.55 8.47 8.11 1pe9A1 GLN 350 HA -0.00 0.02 0.42 -0.75 4.36 4.04 1pe9A1 GLN 350 HB2 0.01 0.02 0.12 -0.04 2.15 2.26 1pe9A1 GLN 350 HB3 0.01 0.10 0.13 -0.04 2.02 2.22 1pe9A1 GLN 350 HG2 0.00 -0.02 -0.02 -0.04 2.40 2.32 1pe9A1 GLN 350 HG3 0.00 0.02 -0.14 -0.04 2.39 2.23 1pe9A1 GLN 350 HE21 -0.00 0.01 -0.02 -0.04 6.97 6.91 1pe9A1 GLN 350 HE22 -0.00 0.02 0.01 -0.04 7.69 7.67 1pe9A1 SER 351 H 0.01 0.43 -0.15 -0.55 8.46 8.20 1pe9A1 SER 351 HA 0.01 0.03 0.40 -0.75 4.49 4.18 1pe9A1 SER 351 HB2 0.02 0.00 0.13 -0.04 3.95 4.06 1pe9A1 SER 351 HB3 0.02 0.07 0.19 -0.04 3.93 4.16 1pe9A1 ILE 352 H -0.00 0.57 -0.14 -0.55 8.25 8.13 1pe9A1 ILE 352 HA -0.02 0.05 0.40 -0.75 4.18 3.85 1pe9A1 ILE 352 HB -0.03 0.05 0.09 -0.04 1.89 1.95 1pe9A1 ILE 352 HG12 0.00 -0.02 0.07 -0.04 1.49 1.50 1pe9A1 ILE 352 HG13 0.01 0.07 0.07 -0.04 1.21 1.32 1pe9A1 ILE 352 HG23 -0.09 0.00 -0.23 -0.04 0.93 0.58 1pe9A1 ILE 352 HD13 0.01 -0.00 -0.09 -0.04 0.88 0.75 1pe9A1 THR 353 H -0.03 0.48 -0.20 -0.55 8.28 7.98 1pe9A1 THR 353 HA -0.07 -0.02 0.35 -0.75 4.39 3.90 1pe9A1 THR 353 HB -0.02 0.10 0.17 -0.04 4.32 4.53 1pe9A1 THR 353 HG23 -0.03 -0.02 -0.12 -0.04 1.22 1.01 1pe9A1 ASP 354 H -0.01 0.59 -0.12 -0.55 8.40 8.31 1pe9A1 ASP 354 HA -0.01 0.00 0.39 -0.75 4.63 4.27 1pe9A1 ASP 354 HB2 0.00 0.08 0.12 -0.04 2.71 2.87 1pe9A1 ASP 354 HB3 0.00 -0.05 0.05 -0.04 2.70 2.66 1pe9A1 ASN 355 H -0.01 0.29 -0.38 -0.55 8.53 7.88 1pe9A1 ASN 355 HA 0.05 0.18 0.86 -0.75 4.76 5.10 1pe9A1 ASN 355 HB2 0.04 -0.07 0.04 -0.04 2.88 2.85 1pe9A1 ASN 355 HB3 0.02 0.01 0.09 -0.04 2.79 2.87 1pe9A1 ASN 355 HD21 0.19 -0.08 0.04 -0.04 7.03 7.14 1pe9A1 ASN 355 HD22 0.03 -0.01 0.00 -0.04 7.74 7.72 1pe9A1 ALA 356 H -0.04 0.25 -0.20 -0.55 8.40 7.87 1pe9A1 ALA 356 HA -0.16 0.11 0.53 -0.75 4.34 4.06 1pe9A1 ALA 356 HB3 -0.16 0.01 -0.07 -0.04 1.41 1.15 1pe9A1 GLY 357 H -0.17 0.46 0.19 -0.55 8.43 8.36 1pe9A1 GLY 357 HA2 -0.10 -0.06 0.11 -0.51 4.01 3.45 1pe9A1 GLY 357 HA3 -0.05 0.14 0.49 -0.51 4.01 4.08 1pe9A1 SER 358 H -0.00 -0.01 -0.15 -0.55 8.46 7.75 1pe9A1 SER 358 HA 0.02 0.16 0.53 -0.75 4.49 4.45 1pe9A1 SER 358 HB2 0.03 0.11 -0.31 -0.04 3.95 3.73 1pe9A1 SER 358 HB3 0.02 0.05 -0.25 -0.04 3.93 3.72 1pe9A1 GLY 359 H -0.03 0.17 0.19 -0.55 8.43 8.21 1pe9A1 GLY 359 HA2 -0.04 0.15 0.43 -0.51 4.01 4.04 1pe9A1 GLY 359 HA3 -0.02 0.13 0.58 -0.51 4.01 4.19 1pe9A1 LYS 360 H -0.03 0.17 -0.38 -0.55 8.42 7.63 1pe9A1 LYS 360 HA -0.05 0.16 0.84 -0.75 4.32 4.52 1pe9A1 LYS 360 HB2 0.17 0.23 -0.17 -0.04 1.87 2.06 1pe9A1 LYS 360 HB3 0.07 -0.07 0.10 -0.04 1.79 1.84 1pe9A1 LYS 360 HG2 0.02 0.01 -0.45 -0.04 1.46 1.01 1pe9A1 LYS 360 HG3 0.03 0.11 -0.40 -0.04 1.46 1.16 1pe9A1 LYS 360 HD2 0.01 -0.02 0.07 -0.04 1.69 1.70 1pe9A1 LYS 360 HD3 -0.01 -0.00 -0.16 -0.04 1.68 1.47 1pe9A1 LYS 360 HE2 0.00 0.23 0.02 -0.04 2.99 3.21 1pe9A1 LYS 360 HE3 -0.00 -0.16 -0.00 -0.04 2.99 2.78 1pe9A1 LEU 361 H -0.27 -0.05 -0.08 -0.55 8.37 7.42 1pe9A1 LEU 361 HA -0.77 0.17 0.34 -0.75 4.35 3.34 1pe9A1 LEU 361 HB2 -0.50 0.03 0.07 -0.04 1.64 1.20 1pe9A1 LEU 361 HB3 -0.22 0.00 0.08 -0.04 1.64 1.47 1pe9A1 LEU 361 HG -0.13 -0.04 0.00 -0.04 1.64 1.43 1pe9A1 LEU 361 HD13 -0.10 0.01 -0.01 -0.04 0.93 0.79 1pe9A1 LEU 361 HD23 -0.09 0.01 -0.06 -0.04 0.89 0.70