============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 65 rings ring int. center anis. iso. PHE 3 1.000 15.676 41.038 41.811 -99.200 -91.000 PHE 8 1.000 15.107 36.097 30.446 -99.200 -91.000 TYR 10 0.840 18.016 25.907 28.442 -99.200 -91.000 TYR 21 0.840 24.625 29.013 23.499 -99.200 -91.000 PHE 36 1.000 18.092 31.452 29.703 -99.200 -91.000 HIS 39 0.900 17.030 43.288 39.242 -99.200 -91.000 TRP 43 1.040 24.419 37.765 33.685 -99.200 -91.000 TRP6 43 1.020 24.179 37.321 31.374 -99.200 -91.000 PHE 51 1.000 30.509 24.704 33.124 -99.200 -91.000 TYR 72 0.840 19.670 12.288 45.239 -99.200 -91.000 TYR 73 0.840 27.561 12.286 45.129 -99.200 -91.000 TYR 77 0.840 18.915 18.674 39.129 -99.200 -91.000 TYR 87 0.840 18.705 25.771 38.074 -99.200 -91.000 PHE 95 1.000 17.323 35.542 42.436 -99.200 -91.000 TYR 99 0.840 12.092 43.265 44.289 -99.200 -91.000 PHE 117 1.000 38.127 49.081 45.332 -99.200 -91.000 TRP 118 1.040 35.844 48.435 38.611 -99.200 -91.000 TRP6 118 1.020 36.300 49.597 36.598 -99.200 -91.000 TYR 144 0.840 33.838 34.366 23.713 -99.200 -91.000 PHE 163 1.000 20.878 23.295 47.269 -99.200 -91.000 PHE 168 1.000 35.832 31.578 38.842 -99.200 -91.000 HIS 170 0.900 44.378 39.452 43.050 -99.200 -91.000 TYR 180 0.840 40.262 45.170 47.250 -99.200 -91.000 TYR 185 0.840 30.528 32.334 38.988 -99.200 -91.000 PHE 188 1.000 18.350 27.320 45.339 -99.200 -91.000 PHE 192 1.000 16.972 17.328 43.475 -99.200 -91.000 PHE 194 1.000 18.174 19.916 50.951 -99.200 -91.000 PHE 196 1.000 11.427 22.062 59.171 -99.200 -91.000 PHE 213 1.000 5.583 20.169 59.789 -99.200 -91.000 HIS 223 0.900 22.268 29.543 55.064 -99.200 -91.000 HIS 227 0.900 26.649 31.742 54.025 -99.200 -91.000 HIS 230 0.900 27.108 37.591 55.629 -99.200 -91.000 TYR 233 0.840 27.844 45.336 50.299 -99.200 -91.000 PHE 243 1.000 29.715 26.787 69.476 -99.200 -91.000 TYR 250 0.840 22.927 12.704 70.048 -99.200 -91.000 TYR 251 0.840 26.147 19.694 65.367 -99.200 -91.000 PHE 260 1.000 33.319 31.906 65.697 -99.200 -91.000 PHE 266 1.000 19.091 29.503 62.059 -99.200 -91.000 HIS 269 0.900 17.538 32.243 70.906 -99.200 -91.000 PHE 273 1.000 25.552 28.639 70.205 -99.200 -91.000 PHE 282 1.000 35.289 37.508 63.731 -99.200 -91.000 TYR 285 0.840 40.363 41.298 59.264 -99.200 -91.000 TYR 286 0.840 35.363 41.362 58.088 -99.200 -91.000 TYR 287 0.840 36.722 51.981 61.157 -99.200 -91.000 PHE 290 1.000 33.208 48.246 54.327 -99.200 -91.000 TYR 312 0.840 28.474 54.770 37.153 -99.200 -91.000 PHE 317 1.000 33.812 50.325 43.349 -99.200 -91.000 TYR 321 0.840 33.051 49.116 49.553 -99.200 -91.000 PHE 331 1.000 35.016 58.981 47.448 -99.200 -91.000 PHE 338 1.000 32.502 48.784 59.117 -99.200 -91.000 TYR 342 0.840 30.371 43.927 60.556 -99.200 -91.000 TYR 349 0.840 20.243 42.760 54.277 -99.200 -91.000 PHE 354 1.000 15.471 36.954 53.732 -99.200 -91.000 PHE 357 1.000 10.434 40.641 57.090 -99.200 -91.000 PHE 358 1.000 10.624 34.091 52.393 -99.200 -91.000 TYR 366 0.840 24.448 25.905 59.413 -99.200 -91.000 PHE 369 1.000 23.194 15.657 64.285 -99.200 -91.000 PHE 374 1.000 10.903 15.062 51.952 -99.200 -91.000 TYR 384 0.840 7.217 27.763 46.574 -99.200 -91.000 TYR 387 0.840 2.601 37.505 45.598 -99.200 -91.000 PHE 390 1.000 6.642 23.422 48.924 -99.200 -91.000 PHE 401 1.000 3.880 27.187 60.116 -99.200 -91.000 PHE 413 1.000 6.714 18.552 50.064 -99.200 -91.000 PHE 419 1.000 20.161 13.191 53.671 -99.200 -91.000 PHE 423 1.000 23.129 12.307 60.269 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ddaA1 MET 1 HA 0.13 -0.05 0.15 -0.75 4.52 3.98 3ddaA1 MET 1 HB2 0.07 -0.05 0.02 -0.04 2.15 2.14 3ddaA1 MET 1 HB3 0.09 -0.02 -0.04 -0.04 2.03 2.02 3ddaA1 MET 1 HG2 0.08 -0.04 -0.05 -0.04 2.63 2.57 3ddaA1 MET 1 HG3 0.14 0.00 -0.17 -0.04 2.56 2.50 3ddaA1 MET 1 HE3 0.18 0.01 0.01 -0.04 2.10 2.26 3ddaA1 PRO 2 HA 0.23 0.03 0.44 -0.51 4.44 4.62 3ddaA1 PRO 2 HB2 0.06 -0.01 -0.07 -0.04 2.28 2.22 3ddaA1 PRO 2 HB3 0.09 -0.03 0.05 -0.04 2.02 2.10 3ddaA1 PRO 2 HG2 0.01 -0.00 -0.21 -0.04 2.03 1.78 3ddaA1 PRO 2 HG3 0.02 -0.01 -0.02 -0.04 2.03 1.98 3ddaA1 PRO 2 HD2 0.04 0.31 0.12 -0.04 3.68 4.11 3ddaA1 PRO 2 HD3 0.07 -0.01 0.08 -0.04 3.65 3.75 3ddaA1 PHE 3 H 0.21 0.06 0.10 -0.55 8.34 8.16 3ddaA1 PHE 3 HA -0.41 0.15 0.41 -0.75 4.62 4.01 3ddaA1 PHE 3 HB2 -0.59 0.03 0.05 -0.04 3.15 2.59 3ddaA1 PHE 3 HB3 -0.16 -0.07 -0.06 -0.04 3.06 2.73 3ddaA1 PHE 3 HD2 -0.97 -0.00 -0.11 -0.04 7.28 6.15 3ddaA1 PHE 3 HE2 -0.57 -0.00 -0.10 -0.04 7.38 6.66 3ddaA1 PHE 3 HZ -0.52 0.05 -0.07 -0.04 7.32 6.74 3ddaA1 VAL 4 H 0.06 0.03 -0.15 -0.55 8.24 7.63 3ddaA1 VAL 4 HA -0.14 0.43 0.93 -0.75 4.13 4.60 3ddaA1 VAL 4 HB -0.00 -0.07 0.13 -0.04 2.12 2.14 3ddaA1 VAL 4 HG13 -0.07 -0.01 0.05 -0.04 0.97 0.90 3ddaA1 VAL 4 HG23 0.04 0.00 -0.09 -0.04 0.95 0.86 3ddaA1 ASN 5 H -0.16 0.28 0.02 -0.55 8.53 8.12 3ddaA1 ASN 5 HA -0.09 0.13 0.44 -0.75 4.76 4.49 3ddaA1 ASN 5 HB2 -0.15 0.01 0.06 -0.04 2.88 2.76 3ddaA1 ASN 5 HB3 -0.12 -0.06 0.11 -0.04 2.79 2.69 3ddaA1 ASN 5 HD21 -0.06 0.08 -0.06 -0.04 7.03 6.95 3ddaA1 ASN 5 HD22 -0.14 -0.04 -0.03 -0.04 7.74 7.49 3ddaA1 LYS 6 H -0.26 0.18 -0.56 -0.55 8.42 7.23 3ddaA1 LYS 6 HA -0.27 0.11 0.71 -0.75 4.32 4.12 3ddaA1 LYS 6 HB2 -1.07 0.01 0.00 -0.04 1.87 0.77 3ddaA1 LYS 6 HB3 -0.74 -0.03 -0.09 -0.04 1.79 0.90 3ddaA1 LYS 6 HG2 -0.23 0.08 -0.07 -0.04 1.46 1.19 3ddaA1 LYS 6 HG3 -0.26 -0.08 -0.69 -0.04 1.46 0.39 3ddaA1 LYS 6 HD2 -0.13 0.01 -0.09 -0.04 1.69 1.43 3ddaA1 LYS 6 HD3 -0.22 0.03 -0.08 -0.04 1.68 1.36 3ddaA1 LYS 6 HE2 -0.18 -0.02 -0.08 -0.04 2.99 2.67 3ddaA1 LYS 6 HE3 -0.11 0.02 -0.05 -0.04 2.99 2.81 3ddaA1 GLN 7 H -0.18 0.18 -0.01 -0.55 8.47 7.91 3ddaA1 GLN 7 HA -0.10 0.13 0.56 -0.75 4.36 4.20 3ddaA1 GLN 7 HB2 -0.06 -0.03 0.17 -0.04 2.15 2.19 3ddaA1 GLN 7 HB3 -0.03 0.02 0.10 -0.04 2.02 2.08 3ddaA1 GLN 7 HG2 -0.07 0.00 -0.03 -0.04 2.40 2.26 3ddaA1 GLN 7 HG3 -0.03 -0.01 0.02 -0.04 2.39 2.32 3ddaA1 GLN 7 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.92 3ddaA1 GLN 7 HE22 0.00 -0.03 -0.00 -0.04 7.69 7.62 3ddaA1 PHE 8 H -0.19 0.43 -0.06 -0.55 8.34 7.96 3ddaA1 PHE 8 HA 0.00 -0.01 0.24 -0.75 4.62 4.10 3ddaA1 PHE 8 HB2 -0.14 -0.01 -0.03 -0.04 3.15 2.92 3ddaA1 PHE 8 HB3 -0.15 0.03 -0.15 -0.04 3.06 2.76 3ddaA1 PHE 8 HD2 0.03 -0.03 -0.04 -0.04 7.28 7.20 3ddaA1 PHE 8 HE2 -0.05 0.01 -0.14 -0.04 7.38 7.17 3ddaA1 PHE 8 HZ -0.11 0.04 -0.01 -0.04 7.32 7.20 3ddaA1 ASN 9 H 0.21 0.22 0.17 -0.55 8.53 8.59 3ddaA1 ASN 9 HA 0.05 0.17 0.80 -0.75 4.76 5.02 3ddaA1 ASN 9 HB2 0.09 -0.03 0.07 -0.04 2.88 2.97 3ddaA1 ASN 9 HB3 0.07 -0.08 0.05 -0.04 2.79 2.79 3ddaA1 ASN 9 HD21 0.03 0.06 -0.04 -0.04 7.03 7.04 3ddaA1 ASN 9 HD22 0.06 -0.05 -0.01 -0.04 7.74 7.70 3ddaA1 TYR 10 H 0.12 0.14 0.12 -0.55 8.29 8.12 3ddaA1 TYR 10 HA -0.08 0.14 0.28 -0.75 4.56 4.15 3ddaA1 TYR 10 HB2 -0.04 0.00 -0.04 -0.04 3.06 2.94 3ddaA1 TYR 10 HB3 0.03 -0.06 0.05 -0.04 2.98 2.97 3ddaA1 TYR 10 HD2 0.04 -0.03 -0.09 -0.04 7.15 7.03 3ddaA1 TYR 10 HE2 0.18 0.04 -0.02 -0.04 6.85 7.00 3ddaA1 LYS 11 H 0.12 -0.02 -0.30 -0.55 8.42 7.66 3ddaA1 LYS 11 HA -0.05 0.20 0.55 -0.75 4.32 4.26 3ddaA1 LYS 11 HB2 0.07 -0.04 -0.01 -0.04 1.87 1.85 3ddaA1 LYS 11 HB3 0.05 0.03 0.08 -0.04 1.79 1.92 3ddaA1 LYS 11 HG2 0.12 0.06 -0.05 -0.04 1.46 1.55 3ddaA1 LYS 11 HG3 0.18 -0.10 -0.07 -0.04 1.46 1.44 3ddaA1 LYS 11 HD2 0.09 -0.03 -0.03 -0.04 1.69 1.67 3ddaA1 LYS 11 HD3 0.07 0.04 -0.01 -0.04 1.68 1.74 3ddaA1 LYS 11 HE2 0.09 0.05 -0.01 -0.04 2.99 3.08 3ddaA1 LYS 11 HE3 0.11 -0.09 -0.02 -0.04 2.99 2.95 3ddaA1 ASP 12 H 0.09 0.39 -0.44 -0.55 8.40 7.90 3ddaA1 ASP 12 HA 0.05 0.01 0.39 -0.75 4.63 4.33 3ddaA1 ASP 12 HB2 0.20 0.07 0.06 -0.04 2.71 3.00 3ddaA1 ASP 12 HB3 0.12 0.07 -0.01 -0.04 2.70 2.84 3ddaA1 PRO 13 HA -0.02 0.01 0.44 -0.51 4.44 4.37 3ddaA1 PRO 13 HB2 0.00 0.12 0.01 -0.04 2.28 2.37 3ddaA1 PRO 13 HB3 0.01 -0.01 0.13 -0.04 2.02 2.11 3ddaA1 PRO 13 HG2 0.02 0.01 0.06 -0.04 2.03 2.07 3ddaA1 PRO 13 HG3 0.01 0.01 0.07 -0.04 2.03 2.08 3ddaA1 PRO 13 HD2 0.04 0.01 0.21 -0.04 3.68 3.90 3ddaA1 PRO 13 HD3 0.02 0.13 0.21 -0.04 3.65 3.97 3ddaA1 VAL 14 H -0.04 0.05 0.15 -0.55 8.24 7.86 3ddaA1 VAL 14 HA -0.15 0.07 0.40 -0.75 4.13 3.70 3ddaA1 VAL 14 HB -0.06 -0.05 0.09 -0.04 2.12 2.05 3ddaA1 VAL 14 HG13 -0.25 0.00 -0.09 -0.04 0.97 0.59 3ddaA1 VAL 14 HG23 0.05 -0.00 0.02 -0.04 0.95 0.98 3ddaA1 ASN 15 H -0.07 0.51 0.45 -0.55 8.53 8.87 3ddaA1 ASN 15 HA -0.01 0.23 0.90 -0.75 4.76 5.13 3ddaA1 ASN 15 HB2 -0.01 -0.00 0.17 -0.04 2.88 2.99 3ddaA1 ASN 15 HB3 -0.01 0.12 -0.01 -0.04 2.79 2.85 3ddaA1 ASN 15 HD21 0.03 -0.05 0.01 -0.04 7.03 6.97 3ddaA1 ASN 15 HD22 0.02 0.12 -0.01 -0.04 7.74 7.84 3ddaA1 GLY 16 H -0.03 0.32 0.28 -0.55 8.43 8.45 3ddaA1 GLY 16 HA2 0.01 0.16 0.35 -0.51 4.01 4.02 3ddaA1 GLY 16 HA3 -0.00 0.06 0.48 -0.51 4.01 4.04 3ddaA1 VAL 17 H -0.00 -0.14 -0.40 -0.55 8.24 7.15 3ddaA1 VAL 17 HA 0.07 0.27 0.87 -0.75 4.13 4.58 3ddaA1 VAL 17 HB -0.01 -0.15 0.08 -0.04 2.12 2.00 3ddaA1 VAL 17 HG13 -0.01 0.02 -0.12 -0.04 0.97 0.82 3ddaA1 VAL 17 HG23 0.01 0.06 -0.15 -0.04 0.95 0.83 3ddaA1 ASP 18 H -0.05 0.09 0.09 -0.55 8.40 7.99 3ddaA1 ASP 18 HA -0.45 0.29 0.99 -0.75 4.63 4.70 3ddaA1 ASP 18 HB2 -0.13 0.15 0.23 -0.04 2.71 2.93 3ddaA1 ASP 18 HB3 -0.17 0.04 0.01 -0.04 2.70 2.55 3ddaA1 ILE 19 H -0.11 -0.07 -0.04 -0.55 8.25 7.49 3ddaA1 ILE 19 HA -0.61 0.38 0.88 -0.75 4.18 4.07 3ddaA1 ILE 19 HB -0.15 -0.16 0.23 -0.04 1.89 1.77 3ddaA1 ILE 19 HG12 -0.45 0.11 -0.05 -0.04 1.49 1.06 3ddaA1 ILE 19 HG13 -0.03 -0.17 -0.32 -0.04 1.21 0.65 3ddaA1 ILE 19 HG23 -0.51 0.04 -0.18 -0.04 0.93 0.24 3ddaA1 ILE 19 HD13 0.21 0.03 -0.10 -0.04 0.88 0.99 3ddaA1 ALA 20 H -0.26 0.70 0.19 -0.55 8.40 8.49 3ddaA1 ALA 20 HA -0.16 0.02 0.68 -0.75 4.34 4.13 3ddaA1 ALA 20 HB3 0.05 0.02 -0.20 -0.04 1.41 1.24 3ddaA1 TYR 21 H 0.04 0.18 0.18 -0.55 8.29 8.14 3ddaA1 TYR 21 HA -0.07 0.24 0.56 -0.75 4.56 4.54 3ddaA1 TYR 21 HB2 -0.08 -0.02 0.13 -0.04 3.06 3.05 3ddaA1 TYR 21 HB3 -0.05 0.03 -0.09 -0.04 2.98 2.84 3ddaA1 TYR 21 HD2 -0.05 0.00 -0.31 -0.04 7.15 6.75 3ddaA1 TYR 21 HE2 -0.03 -0.00 -0.05 -0.04 6.85 6.73 3ddaA1 ILE 22 H 0.02 0.62 0.34 -0.55 8.25 8.68 3ddaA1 ILE 22 HA 0.03 0.24 1.03 -0.75 4.18 4.73 3ddaA1 ILE 22 HB -0.20 0.05 -0.03 -0.04 1.89 1.66 3ddaA1 ILE 22 HG12 -0.11 0.13 -0.06 -0.04 1.49 1.41 3ddaA1 ILE 22 HG13 -0.13 -0.06 -0.45 -0.04 1.21 0.54 3ddaA1 ILE 22 HG23 -0.29 0.00 -0.41 -0.04 0.93 0.18 3ddaA1 ILE 22 HD13 -0.29 -0.01 -0.24 -0.04 0.88 0.30 3ddaA1 LYS 23 H -0.03 0.56 0.32 -0.55 8.42 8.72 3ddaA1 LYS 23 HA -0.11 0.14 0.74 -0.75 4.32 4.33 3ddaA1 LYS 23 HB2 -0.13 -0.04 0.03 -0.04 1.87 1.69 3ddaA1 LYS 23 HB3 -0.13 0.06 -0.02 -0.04 1.79 1.67 3ddaA1 LYS 23 HG2 -0.03 0.09 -0.18 -0.04 1.46 1.30 3ddaA1 LYS 23 HG3 0.12 -0.07 -0.32 -0.04 1.46 1.15 3ddaA1 LYS 23 HD2 -0.22 -0.06 -0.06 -0.04 1.69 1.30 3ddaA1 LYS 23 HD3 -0.10 0.01 -0.02 -0.04 1.68 1.53 3ddaA1 LYS 23 HE2 0.02 0.18 -0.02 -0.04 2.99 3.13 3ddaA1 LYS 23 HE3 0.15 -0.08 -0.04 -0.04 2.99 2.98 3ddaA1 ILE 24 H -0.12 0.17 0.08 -0.55 8.25 7.84 3ddaA1 ILE 24 HA -0.03 0.24 0.95 -0.75 4.18 4.59 3ddaA1 ILE 24 HB 0.18 0.13 -0.05 -0.04 1.89 2.11 3ddaA1 ILE 24 HG12 -0.06 -0.04 -0.04 -0.04 1.49 1.30 3ddaA1 ILE 24 HG13 0.01 -0.05 -0.34 -0.04 1.21 0.80 3ddaA1 ILE 24 HG23 0.09 -0.00 -0.21 -0.04 0.93 0.76 3ddaA1 ILE 24 HD13 0.13 -0.00 -0.27 -0.04 0.88 0.70 3ddaA1 PRO 25 HA -0.25 0.02 0.51 -0.51 4.44 4.21 3ddaA1 PRO 25 HB2 -0.30 -0.06 0.15 -0.04 2.28 2.03 3ddaA1 PRO 25 HB3 -0.17 0.03 0.03 -0.04 2.02 1.87 3ddaA1 PRO 25 HG2 -0.42 0.02 0.18 -0.04 2.03 1.77 3ddaA1 PRO 25 HG3 -0.05 0.15 0.21 -0.04 2.03 2.30 3ddaA1 PRO 25 HD2 0.10 0.08 0.20 -0.04 3.68 4.01 3ddaA1 PRO 25 HD3 -0.05 0.20 0.28 -0.04 3.65 4.03 3ddaA1 ASN 26 H -0.24 0.46 0.06 -0.55 8.53 8.26 3ddaA1 ASN 26 HA -0.71 0.21 0.67 -0.75 4.76 4.18 3ddaA1 ASN 26 HB2 0.13 0.14 0.09 -0.04 2.88 3.19 3ddaA1 ASN 26 HB3 0.08 -0.07 -0.17 -0.04 2.79 2.59 3ddaA1 ASN 26 HD21 0.08 -0.01 -0.18 -0.04 7.03 6.88 3ddaA1 ASN 26 HD22 0.12 0.27 -0.03 -0.04 7.74 8.05 3ddaA1 ALA 27 H -0.24 0.05 -0.36 -0.55 8.40 7.31 3ddaA1 ALA 27 HA -0.11 -0.02 0.25 -0.75 4.34 3.70 3ddaA1 ALA 27 HB3 -0.07 0.05 -0.01 -0.04 1.41 1.34 3ddaA1 GLY 28 H -0.08 0.03 -0.42 -0.55 8.43 7.42 3ddaA1 GLY 28 HA2 -0.03 0.13 0.69 -0.51 4.01 4.30 3ddaA1 GLY 28 HA3 -0.01 0.09 0.22 -0.51 4.01 3.81 3ddaA1 GLN 29 H 0.00 0.15 0.14 -0.55 8.47 8.22 3ddaA1 GLN 29 HA -0.02 0.17 0.86 -0.75 4.36 4.62 3ddaA1 GLN 29 HB2 0.01 -0.00 0.06 -0.04 2.15 2.18 3ddaA1 GLN 29 HB3 0.00 0.02 0.02 -0.04 2.02 2.01 3ddaA1 GLN 29 HG2 -0.01 -0.04 -0.06 -0.04 2.40 2.24 3ddaA1 GLN 29 HG3 -0.01 0.00 -0.02 -0.04 2.39 2.32 3ddaA1 GLN 29 HE21 -0.05 0.00 -0.13 -0.04 6.97 6.75 3ddaA1 GLN 29 HE22 -0.03 -0.03 -0.23 -0.04 7.69 7.36 3ddaA1 MET 30 H 0.00 0.31 0.18 -0.55 8.47 8.41 3ddaA1 MET 30 HA 0.11 0.07 0.51 -0.75 4.52 4.46 3ddaA1 MET 30 HB2 0.18 0.04 0.07 -0.04 2.15 2.40 3ddaA1 MET 30 HB3 0.15 0.10 -0.27 -0.04 2.03 1.96 3ddaA1 MET 30 HG2 -0.04 -0.04 -0.08 -0.04 2.63 2.42 3ddaA1 MET 30 HG3 -0.06 0.10 -0.39 -0.04 2.56 2.16 3ddaA1 MET 30 HE3 -0.67 0.05 -0.01 -0.04 2.10 1.43 3ddaA1 GLN 31 H 0.11 0.12 0.12 -0.55 8.47 8.29 3ddaA1 GLN 31 HA 0.03 0.10 0.64 -0.75 4.36 4.37 3ddaA1 GLN 31 HB2 0.09 -0.02 0.11 -0.04 2.15 2.28 3ddaA1 GLN 31 HB3 0.04 0.10 0.06 -0.04 2.02 2.18 3ddaA1 GLN 31 HG2 0.05 -0.06 0.01 -0.04 2.40 2.36 3ddaA1 GLN 31 HG3 0.04 -0.00 0.03 -0.04 2.39 2.42 3ddaA1 GLN 31 HE21 0.01 -0.00 -0.03 -0.04 6.97 6.90 3ddaA1 GLN 31 HE22 0.02 -0.05 -0.12 -0.04 7.69 7.51 3ddaA1 PRO 32 HA 0.03 0.27 0.45 -0.51 4.44 4.67 3ddaA1 PRO 32 HB2 0.01 -0.05 -0.03 -0.04 2.28 2.18 3ddaA1 PRO 32 HB3 0.13 0.01 -0.11 -0.04 2.02 1.99 3ddaA1 PRO 32 HG2 0.01 0.01 0.02 -0.04 2.03 2.03 3ddaA1 PRO 32 HG3 0.13 0.06 -0.02 -0.04 2.03 2.16 3ddaA1 PRO 32 HD2 -0.02 0.05 0.18 -0.04 3.68 3.85 3ddaA1 PRO 32 HD3 0.03 0.13 0.25 -0.04 3.65 4.01 3ddaA1 VAL 33 H 0.01 0.55 0.37 -0.55 8.24 8.62 3ddaA1 VAL 33 HA 0.18 0.16 0.94 -0.75 4.13 4.65 3ddaA1 VAL 33 HB 0.04 0.03 -0.02 -0.04 2.12 2.13 3ddaA1 VAL 33 HG13 -0.17 0.04 -0.10 -0.04 0.97 0.70 3ddaA1 VAL 33 HG23 -0.15 0.02 -0.09 -0.04 0.95 0.68 3ddaA1 LYS 34 H 0.08 0.14 0.12 -0.55 8.42 8.20 3ddaA1 LYS 34 HA -0.63 0.11 0.55 -0.75 4.32 3.59 3ddaA1 LYS 34 HB2 -0.48 -0.04 0.08 -0.04 1.87 1.39 3ddaA1 LYS 34 HB3 -0.05 -0.01 0.11 -0.04 1.79 1.80 3ddaA1 LYS 34 HG2 -0.79 0.06 -0.16 -0.04 1.46 0.53 3ddaA1 LYS 34 HG3 -0.87 -0.07 -0.09 -0.04 1.46 0.38 3ddaA1 LYS 34 HD2 -0.43 -0.08 -0.03 -0.04 1.69 1.11 3ddaA1 LYS 34 HD3 -0.76 0.01 -0.00 -0.04 1.68 0.89 3ddaA1 LYS 34 HE2 -0.47 -0.00 -0.05 -0.04 2.99 2.43 3ddaA1 LYS 34 HE3 -0.44 -0.15 -0.10 -0.04 2.99 2.26 3ddaA1 ALA 35 H -0.31 0.73 0.44 -0.55 8.40 8.71 3ddaA1 ALA 35 HA 0.16 0.26 1.02 -0.75 4.34 5.03 3ddaA1 ALA 35 HB3 0.19 -0.02 -0.11 -0.04 1.41 1.43 3ddaA1 PHE 36 H 0.37 0.61 0.35 -0.55 8.34 9.12 3ddaA1 PHE 36 HA -0.41 0.33 1.07 -0.75 4.62 4.85 3ddaA1 PHE 36 HB2 -0.18 -0.04 0.15 -0.04 3.15 3.03 3ddaA1 PHE 36 HB3 -0.88 0.03 -0.02 -0.04 3.06 2.15 3ddaA1 PHE 36 HD2 -0.58 0.06 -0.06 -0.04 7.28 6.67 3ddaA1 PHE 36 HE2 -0.03 0.05 -0.11 -0.04 7.38 7.24 3ddaA1 PHE 36 HZ -0.44 0.21 0.03 -0.04 7.32 7.07 3ddaA1 LYS 37 H -0.76 0.66 0.29 -0.55 8.42 8.07 3ddaA1 LYS 37 HA -1.10 0.15 0.86 -0.75 4.32 3.48 3ddaA1 LYS 37 HB2 -2.81 0.01 0.08 -0.04 1.87 -0.89 3ddaA1 LYS 37 HB3 -0.80 -0.09 0.28 -0.04 1.79 1.14 3ddaA1 LYS 37 HG2 -0.52 -0.03 -0.20 -0.04 1.46 0.67 3ddaA1 LYS 37 HG3 -1.15 0.06 -0.04 -0.04 1.46 0.29 3ddaA1 LYS 37 HD2 -0.37 0.06 -0.04 -0.04 1.69 1.30 3ddaA1 LYS 37 HD3 -0.34 -0.05 -0.07 -0.04 1.68 1.18 3ddaA1 LYS 37 HE2 -0.17 -0.04 -0.12 -0.04 2.99 2.62 3ddaA1 LYS 37 HE3 -0.02 -0.07 0.02 -0.04 2.99 2.88 3ddaA1 ILE 38 H -0.21 0.35 0.29 -0.55 8.25 8.13 3ddaA1 ILE 38 HA 0.17 0.09 0.65 -0.75 4.18 4.34 3ddaA1 ILE 38 HB -0.06 -0.05 0.06 -0.04 1.89 1.80 3ddaA1 ILE 38 HG12 -0.16 0.05 -0.10 -0.04 1.49 1.24 3ddaA1 ILE 38 HG13 -0.24 0.08 -0.22 -0.04 1.21 0.79 3ddaA1 ILE 38 HG23 0.10 0.01 -0.08 -0.04 0.93 0.92 3ddaA1 ILE 38 HD13 -0.59 -0.02 -0.16 -0.04 0.88 0.07 3ddaA1 HIS 39 H -0.22 0.44 0.08 -0.55 8.41 8.17 3ddaA1 HIS 39 HA -0.35 0.08 0.53 -0.75 4.63 4.14 3ddaA1 HIS 39 HB2 -0.75 0.10 -0.27 -0.04 3.26 2.30 3ddaA1 HIS 39 HB3 -0.38 -0.03 -0.12 -0.04 3.20 2.62 3ddaA1 HIS 39 HD2 -0.20 0.30 -0.00 -0.04 6.97 7.02 3ddaA1 HIS 39 HE1 -0.52 0.01 0.05 -0.04 7.75 7.24 3ddaA1 ASN 40 H -0.80 0.16 0.13 -0.55 8.53 7.47 3ddaA1 ASN 40 HA -0.13 -0.02 0.44 -0.75 4.76 4.30 3ddaA1 ASN 40 HB2 -0.24 -0.01 0.14 -0.04 2.88 2.73 3ddaA1 ASN 40 HB3 -0.16 0.04 0.14 -0.04 2.79 2.78 3ddaA1 ASN 40 HD21 0.02 0.02 -0.05 -0.04 7.03 6.98 3ddaA1 ASN 40 HD22 0.00 0.01 -0.03 -0.04 7.74 7.68 3ddaA1 LYS 41 H 0.05 0.10 0.23 -0.55 8.42 8.25 3ddaA1 LYS 41 HA 0.18 0.03 0.43 -0.75 4.32 4.21 3ddaA1 LYS 41 HB2 0.12 0.29 0.09 -0.04 1.87 2.34 3ddaA1 LYS 41 HB3 0.12 -0.14 0.22 -0.04 1.79 1.95 3ddaA1 LYS 41 HG2 0.07 -0.17 -0.32 -0.04 1.46 1.01 3ddaA1 LYS 41 HG3 0.08 0.24 -0.07 -0.04 1.46 1.68 3ddaA1 LYS 41 HD2 0.11 -0.01 -0.09 -0.04 1.69 1.66 3ddaA1 LYS 41 HD3 0.12 0.02 0.04 -0.04 1.68 1.82 3ddaA1 LYS 41 HE2 0.08 -0.07 -0.03 -0.04 2.99 2.92 3ddaA1 LYS 41 HE3 0.07 0.10 -0.05 -0.04 2.99 3.07 3ddaA1 ILE 42 H 0.01 0.62 -0.29 -0.55 8.25 8.03 3ddaA1 ILE 42 HA 0.17 0.30 1.17 -0.75 4.18 5.05 3ddaA1 ILE 42 HB -0.04 -0.08 -0.03 -0.04 1.89 1.70 3ddaA1 ILE 42 HG12 0.13 0.02 -0.19 -0.04 1.49 1.41 3ddaA1 ILE 42 HG13 0.12 0.08 -0.48 -0.04 1.21 0.89 3ddaA1 ILE 42 HG23 -0.09 -0.02 -0.22 -0.04 0.93 0.56 3ddaA1 ILE 42 HD13 0.18 -0.01 -0.13 -0.04 0.88 0.88 3ddaA1 TRP 43 H 0.31 0.71 0.39 -0.55 7.97 8.83 3ddaA1 TRP 43 HA 0.01 0.18 1.20 -0.75 4.62 5.25 3ddaA1 TRP 43 HB2 -0.01 0.03 0.01 -0.04 3.23 3.22 3ddaA1 TRP 43 HB3 0.02 -0.02 -0.09 -0.04 3.23 3.09 3ddaA1 TRP 43 HD1 -0.00 -0.00 -0.35 -0.04 7.22 6.82 3ddaA1 TRP 43 HE1 -0.00 0.02 -0.15 -0.04 10.20 10.03 3ddaA1 TRP 43 HE3 -0.06 -0.05 -0.41 -0.04 7.59 7.03 3ddaA1 TRP 43 HZ2 -0.02 0.03 -0.09 -0.04 7.44 7.31 3ddaA1 TRP 43 HZ3 -0.17 -0.01 -0.42 -0.04 7.13 6.49 3ddaA1 TRP 43 HH2 -0.07 0.09 -0.24 -0.04 7.19 6.92 3ddaA1 VAL 44 H 0.30 0.67 0.41 -0.55 8.24 9.06 3ddaA1 VAL 44 HA 0.26 0.20 1.07 -0.75 4.13 4.91 3ddaA1 VAL 44 HB 0.20 -0.03 0.16 -0.04 2.12 2.42 3ddaA1 VAL 44 HG13 0.33 0.00 -0.15 -0.04 0.97 1.11 3ddaA1 VAL 44 HG23 0.11 -0.01 -0.15 -0.04 0.95 0.86 3ddaA1 ILE 45 H 0.27 0.81 0.31 -0.55 8.25 9.09 3ddaA1 ILE 45 HA 0.25 0.25 0.97 -0.75 4.18 4.90 3ddaA1 ILE 45 HB 0.20 -0.02 0.18 -0.04 1.89 2.20 3ddaA1 ILE 45 HG12 0.13 0.05 -0.20 -0.04 1.49 1.43 3ddaA1 ILE 45 HG13 0.20 -0.07 -0.34 -0.04 1.21 0.96 3ddaA1 ILE 45 HG23 0.11 -0.00 -0.16 -0.04 0.93 0.83 3ddaA1 ILE 45 HD13 0.12 -0.00 -0.18 -0.04 0.88 0.77 3ddaA1 PRO 46 HA -0.52 0.08 0.50 -0.51 4.44 4.00 3ddaA1 PRO 46 HB2 -0.09 -0.02 0.24 -0.04 2.28 2.38 3ddaA1 PRO 46 HB3 -0.09 -0.03 0.18 -0.04 2.02 2.05 3ddaA1 PRO 46 HG2 0.30 0.01 0.01 -0.04 2.03 2.31 3ddaA1 PRO 46 HG3 0.26 -0.01 -0.08 -0.04 2.03 2.16 3ddaA1 PRO 46 HD2 0.41 0.26 0.17 -0.04 3.68 4.47 3ddaA1 PRO 46 HD3 0.41 0.26 0.03 -0.04 3.65 4.31 3ddaA1 GLU 47 H -0.06 0.59 0.06 -0.55 8.60 8.65 3ddaA1 GLU 47 HA -0.06 0.22 0.84 -0.75 4.29 4.52 3ddaA1 GLU 47 HB2 0.25 -0.04 -0.11 -0.04 2.09 2.15 3ddaA1 GLU 47 HB3 0.23 0.07 0.05 -0.04 1.99 2.30 3ddaA1 GLU 47 HG2 0.13 -0.05 -0.48 -0.04 2.34 1.89 3ddaA1 GLU 47 HG3 0.18 -0.04 -0.09 -0.04 2.34 2.35 3ddaA1 ARG 48 H -0.03 0.17 0.15 -0.55 8.46 8.19 3ddaA1 ARG 48 HA 0.01 0.13 0.40 -0.75 4.34 4.13 3ddaA1 ARG 48 HB2 -0.04 -0.11 0.05 -0.04 1.90 1.75 3ddaA1 ARG 48 HB3 -0.00 0.11 -0.07 -0.04 1.80 1.81 3ddaA1 ARG 48 HG2 -0.10 -0.04 0.06 -0.04 1.67 1.54 3ddaA1 ARG 48 HG3 -0.01 0.02 -0.03 -0.04 1.67 1.61 3ddaA1 ARG 48 HD2 0.06 -0.06 -0.06 -0.04 3.22 3.12 3ddaA1 ARG 48 HD3 0.00 -0.04 -0.14 -0.04 3.22 3.00 3ddaA1 ASP 49 H 0.06 0.47 -0.31 -0.55 8.40 8.07 3ddaA1 ASP 49 HA 0.09 -0.00 0.53 -0.75 4.63 4.49 3ddaA1 ASP 49 HB2 0.15 0.16 0.03 -0.04 2.71 3.00 3ddaA1 ASP 49 HB3 0.08 -0.02 0.08 -0.04 2.70 2.80 3ddaA1 THR 50 H -0.73 0.32 0.19 -0.55 8.28 7.52 3ddaA1 THR 50 HA -0.18 0.42 0.84 -0.75 4.39 4.72 3ddaA1 THR 50 HB -0.28 -0.02 0.25 -0.04 4.32 4.23 3ddaA1 THR 50 HG23 -0.17 -0.00 -0.23 -0.04 1.22 0.78 3ddaA1 PHE 51 H -0.09 -0.04 -0.19 -0.55 8.34 7.47 3ddaA1 PHE 51 HA 0.03 0.31 0.90 -0.75 4.62 5.11 3ddaA1 PHE 51 HB2 0.03 -0.02 -0.04 -0.04 3.15 3.08 3ddaA1 PHE 51 HB3 0.04 0.01 -0.09 -0.04 3.06 2.98 3ddaA1 PHE 51 HD2 0.04 0.03 -0.07 -0.04 7.28 7.24 3ddaA1 PHE 51 HE2 0.04 0.02 -0.05 -0.04 7.38 7.35 3ddaA1 PHE 51 HZ 0.04 0.01 -0.03 -0.04 7.32 7.31 3ddaA1 THR 52 H 0.09 0.05 -0.07 -0.55 8.28 7.80 3ddaA1 THR 52 HA 0.15 0.11 0.30 -0.75 4.39 4.20 3ddaA1 THR 52 HB -0.36 0.02 -0.07 -0.04 4.32 3.86 3ddaA1 THR 52 HG23 -0.36 -0.00 -0.08 -0.04 1.22 0.74 3ddaA1 ASN 53 H 0.03 0.12 -0.44 -0.55 8.53 7.69 3ddaA1 ASN 53 HA 0.05 0.29 0.86 -0.75 4.76 5.20 3ddaA1 ASN 53 HB2 0.01 0.04 -0.17 -0.04 2.88 2.72 3ddaA1 ASN 53 HB3 0.01 -0.01 -0.00 -0.04 2.79 2.74 3ddaA1 ASN 53 HD21 0.02 -0.00 -0.05 -0.04 7.03 6.95 3ddaA1 ASN 53 HD22 0.01 0.03 -0.07 -0.04 7.74 7.68 3ddaA1 PRO 54 HA 0.02 0.15 0.34 -0.51 4.44 4.44 3ddaA1 PRO 54 HB2 0.02 -0.03 0.02 -0.04 2.28 2.25 3ddaA1 PRO 54 HB3 0.02 0.03 0.06 -0.04 2.02 2.09 3ddaA1 PRO 54 HG2 0.03 0.04 0.04 -0.04 2.03 2.11 3ddaA1 PRO 54 HG3 0.04 0.15 -0.00 -0.04 2.03 2.18 3ddaA1 PRO 54 HD2 0.04 0.03 0.16 -0.04 3.68 3.87 3ddaA1 PRO 54 HD3 0.08 0.33 0.10 -0.04 3.65 4.11 3ddaA1 GLU 55 H 0.01 0.12 -0.25 -0.55 8.60 7.94 3ddaA1 GLU 55 HA 0.00 0.14 0.56 -0.75 4.29 4.24 3ddaA1 GLU 55 HB2 0.01 0.01 -0.01 -0.04 2.09 2.05 3ddaA1 GLU 55 HB3 0.01 0.02 0.13 -0.04 1.99 2.10 3ddaA1 GLU 55 HG2 0.00 0.03 -0.03 -0.04 2.34 2.31 3ddaA1 GLU 55 HG3 0.01 -0.03 -0.02 -0.04 2.34 2.27 3ddaA1 GLU 56 H -0.00 0.48 -0.69 -0.55 8.60 7.84 3ddaA1 GLU 56 HA 0.00 0.16 0.86 -0.75 4.29 4.55 3ddaA1 GLU 56 HB2 0.00 0.04 0.10 -0.04 2.09 2.19 3ddaA1 GLU 56 HB3 0.01 -0.05 0.17 -0.04 1.99 2.07 3ddaA1 GLU 56 HG2 0.02 0.11 -0.17 -0.04 2.34 2.26 3ddaA1 GLU 56 HG3 0.01 -0.12 -0.33 -0.04 2.34 1.86 3ddaA1 GLY 57 H -0.02 0.19 -0.18 -0.55 8.43 7.87 3ddaA1 GLY 57 HA2 -0.10 0.16 0.88 -0.51 4.01 4.44 3ddaA1 GLY 57 HA3 -0.06 0.10 0.34 -0.51 4.01 3.88 3ddaA1 ASP 58 H -0.02 0.13 -0.15 -0.55 8.40 7.81 3ddaA1 ASP 58 HA -0.02 0.14 0.92 -0.75 4.63 4.92 3ddaA1 ASP 58 HB2 -0.02 0.02 -0.01 -0.04 2.71 2.66 3ddaA1 ASP 58 HB3 -0.01 0.05 0.13 -0.04 2.70 2.83 3ddaA1 LEU 59 H -0.01 0.20 0.07 -0.55 8.37 8.09 3ddaA1 LEU 59 HA 0.05 0.10 0.48 -0.75 4.35 4.23 3ddaA1 LEU 59 HB2 0.01 -0.02 0.03 -0.04 1.64 1.62 3ddaA1 LEU 59 HB3 0.04 0.01 0.04 -0.04 1.64 1.69 3ddaA1 LEU 59 HG -0.03 0.00 -0.13 -0.04 1.64 1.45 3ddaA1 LEU 59 HD13 -0.00 0.02 -0.04 -0.04 0.93 0.86 3ddaA1 LEU 59 HD23 0.00 0.02 -0.40 -0.04 0.89 0.48 3ddaA1 ASN 60 H -0.00 -0.03 -0.22 -0.55 8.53 7.73 3ddaA1 ASN 60 HA -0.01 0.03 0.42 -0.75 4.76 4.44 3ddaA1 ASN 60 HB2 -0.02 -0.05 0.02 -0.04 2.88 2.79 3ddaA1 ASN 60 HB3 -0.04 0.10 -0.12 -0.04 2.79 2.68 3ddaA1 ASN 60 HD21 -0.01 0.01 0.00 -0.04 7.03 6.99 3ddaA1 ASN 60 HD22 -0.01 -0.02 0.02 -0.04 7.74 7.69 3ddaA1 PRO 61 HA -0.47 0.13 0.49 -0.51 4.44 4.08 3ddaA1 PRO 61 HB2 -0.25 0.12 -0.02 -0.04 2.28 2.09 3ddaA1 PRO 61 HB3 -0.15 -0.07 0.05 -0.04 2.02 1.81 3ddaA1 PRO 61 HG2 -0.09 0.04 0.12 -0.04 2.03 2.06 3ddaA1 PRO 61 HG3 -0.05 -0.04 0.05 -0.04 2.03 1.95 3ddaA1 PRO 61 HD2 -0.04 0.01 0.21 -0.04 3.68 3.82 3ddaA1 PRO 61 HD3 -0.01 0.09 0.23 -0.04 3.65 3.93 3ddaA1 PRO 62 HA -0.11 0.04 0.34 -0.51 4.44 4.19 3ddaA1 PRO 62 HB2 -0.16 0.09 -0.07 -0.04 2.28 2.09 3ddaA1 PRO 62 HB3 -0.10 -0.01 0.10 -0.04 2.02 1.97 3ddaA1 PRO 62 HG2 -0.16 0.03 0.04 -0.04 2.03 1.90 3ddaA1 PRO 62 HG3 -0.13 0.04 0.04 -0.04 2.03 1.94 3ddaA1 PRO 62 HD2 -0.62 0.06 0.08 -0.04 3.68 3.16 3ddaA1 PRO 62 HD3 -0.39 0.22 0.21 -0.04 3.65 3.65 3ddaA1 PRO 63 HA -0.06 0.05 0.42 -0.51 4.44 4.34 3ddaA1 PRO 63 HB2 -0.04 -0.10 -0.00 -0.04 2.28 2.10 3ddaA1 PRO 63 HB3 -0.04 0.06 0.11 -0.04 2.02 2.10 3ddaA1 PRO 63 HG2 -0.05 0.01 -0.00 -0.04 2.03 1.94 3ddaA1 PRO 63 HG3 -0.04 0.07 0.03 -0.04 2.03 2.05 3ddaA1 PRO 63 HD2 -0.07 0.12 0.17 -0.04 3.68 3.86 3ddaA1 PRO 63 HD3 -0.06 0.12 0.15 -0.04 3.65 3.82 3ddaA1 GLU 64 H -0.05 0.13 0.16 -0.55 8.60 8.30 3ddaA1 GLU 64 HA -0.05 0.14 0.35 -0.75 4.29 3.97 3ddaA1 GLU 64 HB2 -0.03 0.03 0.14 -0.04 2.09 2.19 3ddaA1 GLU 64 HB3 -0.03 -0.06 0.11 -0.04 1.99 1.97 3ddaA1 GLU 64 HG2 -0.02 0.02 -0.17 -0.04 2.34 2.13 3ddaA1 GLU 64 HG3 -0.02 0.05 0.09 -0.04 2.34 2.42 3ddaA1 ALA 65 H -0.04 -0.01 -0.44 -0.55 8.40 7.37 3ddaA1 ALA 65 HA -0.02 0.17 0.53 -0.75 4.34 4.27 3ddaA1 ALA 65 HB3 -0.02 -0.01 0.05 -0.04 1.41 1.39 3ddaA1 LYS 66 H -0.05 0.71 -0.53 -0.55 8.42 8.00 3ddaA1 LYS 66 HA -0.03 0.18 0.78 -0.75 4.32 4.50 3ddaA1 LYS 66 HB2 -0.04 -0.02 0.07 -0.04 1.87 1.84 3ddaA1 LYS 66 HB3 -0.05 -0.12 -0.10 -0.04 1.79 1.47 3ddaA1 LYS 66 HG2 -0.09 -0.01 -0.10 -0.04 1.46 1.21 3ddaA1 LYS 66 HG3 -0.08 0.01 0.06 -0.04 1.46 1.41 3ddaA1 LYS 66 HD2 -0.05 -0.04 0.02 -0.04 1.69 1.58 3ddaA1 LYS 66 HD3 -0.07 -0.02 0.03 -0.04 1.68 1.58 3ddaA1 LYS 66 HE2 -0.03 0.02 0.03 -0.04 2.99 2.97 3ddaA1 LYS 66 HE3 -0.03 -0.03 0.02 -0.04 2.99 2.91 3ddaA1 GLN 67 H -0.03 0.28 -0.20 -0.55 8.47 7.97 3ddaA1 GLN 67 HA -0.02 0.05 0.78 -0.75 4.36 4.41 3ddaA1 GLN 67 HB2 -0.01 0.11 0.10 -0.04 2.15 2.32 3ddaA1 GLN 67 HB3 0.05 0.03 -0.04 -0.04 2.02 2.02 3ddaA1 GLN 67 HG2 -0.16 -0.04 -0.18 -0.04 2.40 1.99 3ddaA1 GLN 67 HG3 -0.09 0.04 -0.25 -0.04 2.39 2.06 3ddaA1 GLN 67 HE21 -0.05 -0.07 -0.04 -0.04 6.97 6.77 3ddaA1 GLN 67 HE22 -0.11 0.17 -0.31 -0.04 7.69 7.40 3ddaA1 VAL 68 H 0.04 0.03 0.01 -0.55 8.24 7.77 3ddaA1 VAL 68 HA -0.02 0.13 0.35 -0.75 4.13 3.84 3ddaA1 VAL 68 HB -0.02 0.01 0.06 -0.04 2.12 2.13 3ddaA1 VAL 68 HG13 0.02 -0.00 -0.01 -0.04 0.97 0.94 3ddaA1 VAL 68 HG23 -0.04 -0.04 -0.39 -0.04 0.95 0.43 3ddaA1 PRO 69 HA -0.12 0.17 0.47 -0.51 4.44 4.46 3ddaA1 PRO 69 HB2 -0.59 -0.04 -0.06 -0.04 2.28 1.54 3ddaA1 PRO 69 HB3 -0.25 0.21 -0.10 -0.04 2.02 1.84 3ddaA1 PRO 69 HG2 -0.13 -0.17 0.13 -0.04 2.03 1.81 3ddaA1 PRO 69 HG3 -0.07 0.08 0.06 -0.04 2.03 2.07 3ddaA1 PRO 69 HD2 -0.05 0.05 0.16 -0.04 3.68 3.79 3ddaA1 PRO 69 HD3 -0.06 0.21 0.12 -0.04 3.65 3.88 3ddaA1 VAL 70 H -0.22 0.12 -0.04 -0.55 8.24 7.55 3ddaA1 VAL 70 HA -0.75 0.19 0.71 -0.75 4.13 3.53 3ddaA1 VAL 70 HB -0.30 -0.00 0.14 -0.04 2.12 1.92 3ddaA1 VAL 70 HG13 -0.84 -0.01 -0.17 -0.04 0.97 -0.09 3ddaA1 VAL 70 HG23 -0.42 -0.01 -0.08 -0.04 0.95 0.40 3ddaA1 SER 71 H 0.07 0.53 0.08 -0.55 8.46 8.59 3ddaA1 SER 71 HA -0.11 -0.01 0.33 -0.75 4.49 3.94 3ddaA1 SER 71 HB2 -0.09 -0.08 -0.03 -0.04 3.95 3.72 3ddaA1 SER 71 HB3 -0.02 0.13 -0.28 -0.04 3.93 3.71 3ddaA1 TYR 72 H -0.23 0.10 0.07 -0.55 8.29 7.68 3ddaA1 TYR 72 HA 0.01 0.21 0.73 -0.75 4.56 4.75 3ddaA1 TYR 72 HB2 0.02 0.08 -0.21 -0.04 3.06 2.91 3ddaA1 TYR 72 HB3 -0.19 -0.13 -0.01 -0.04 2.98 2.61 3ddaA1 TYR 72 HD2 -0.23 -0.00 -0.08 -0.04 7.15 6.79 3ddaA1 TYR 72 HE2 -0.04 0.01 -0.07 -0.04 6.85 6.71 3ddaA1 TYR 73 H -0.33 0.25 0.14 -0.55 8.29 7.80 3ddaA1 TYR 73 HA -0.24 0.29 1.10 -0.75 4.56 4.95 3ddaA1 TYR 73 HB2 -0.18 -0.00 0.07 -0.04 3.06 2.91 3ddaA1 TYR 73 HB3 -0.13 0.05 0.03 -0.04 2.98 2.88 3ddaA1 TYR 73 HD2 -0.07 0.09 -0.19 -0.04 7.15 6.94 3ddaA1 TYR 73 HE2 -0.03 -0.02 -0.21 -0.04 6.85 6.55 3ddaA1 ASP 74 H -0.04 0.37 0.02 -0.55 8.40 8.20 3ddaA1 ASP 74 HA -0.03 0.05 0.48 -0.75 4.63 4.37 3ddaA1 ASP 74 HB2 -0.09 0.19 0.08 -0.04 2.71 2.85 3ddaA1 ASP 74 HB3 0.06 0.02 0.05 -0.04 2.70 2.79 3ddaA1 SER 75 H 0.03 0.19 0.11 -0.55 8.46 8.24 3ddaA1 SER 75 HA 0.06 0.19 0.36 -0.75 4.49 4.34 3ddaA1 SER 75 HB2 0.02 -0.01 -0.04 -0.04 3.95 3.88 3ddaA1 SER 75 HB3 0.02 0.14 -0.11 -0.04 3.93 3.94 3ddaA1 THR 76 H 0.07 -0.02 -0.43 -0.55 8.28 7.36 3ddaA1 THR 76 HA 0.04 0.21 0.61 -0.75 4.39 4.50 3ddaA1 THR 76 HB 0.05 -0.03 0.07 -0.04 4.32 4.36 3ddaA1 THR 76 HG23 0.04 -0.00 -0.05 -0.04 1.22 1.17 3ddaA1 TYR 77 H 0.22 0.39 -0.22 -0.55 8.29 8.13 3ddaA1 TYR 77 HA 0.10 -0.09 0.42 -0.75 4.56 4.23 3ddaA1 TYR 77 HB2 0.24 -0.05 0.08 -0.04 3.06 3.28 3ddaA1 TYR 77 HB3 0.12 0.22 0.11 -0.04 2.98 3.39 3ddaA1 TYR 77 HD2 0.16 0.02 -0.03 -0.04 7.15 7.26 3ddaA1 TYR 77 HE2 0.16 0.02 -0.02 -0.04 6.85 6.97 3ddaA1 LEU 78 H -0.30 0.01 0.20 -0.55 8.37 7.74 3ddaA1 LEU 78 HA -0.38 -0.12 0.30 -0.75 4.35 3.40 3ddaA1 LEU 78 HB2 -1.48 -0.06 -0.25 -0.04 1.64 -0.19 3ddaA1 LEU 78 HB3 -0.47 0.23 0.11 -0.04 1.64 1.48 3ddaA1 LEU 78 HG -0.35 0.10 -0.05 -0.04 1.64 1.30 3ddaA1 LEU 78 HD13 -0.34 -0.05 -0.14 -0.04 0.93 0.36 3ddaA1 LEU 78 HD23 -0.49 -0.01 -0.25 -0.04 0.89 0.09 3ddaA1 SER 79 H -0.09 0.04 0.05 -0.55 8.46 7.91 3ddaA1 SER 79 HA -0.06 0.27 0.93 -0.75 4.49 4.88 3ddaA1 SER 79 HB2 -0.01 -0.05 0.11 -0.04 3.95 3.96 3ddaA1 SER 79 HB3 -0.02 0.14 -0.11 -0.04 3.93 3.90 3ddaA1 THR 80 H -0.07 -0.05 0.12 -0.55 8.28 7.73 3ddaA1 THR 80 HA -0.01 0.34 1.00 -0.75 4.39 4.97 3ddaA1 THR 80 HB 0.00 -0.04 0.15 -0.04 4.32 4.40 3ddaA1 THR 80 HG23 0.01 0.05 -0.03 -0.04 1.22 1.21 3ddaA1 ASP 81 H 0.02 0.23 0.18 -0.55 8.40 8.28 3ddaA1 ASP 81 HA -0.13 0.18 0.39 -0.75 4.63 4.32 3ddaA1 ASP 81 HB2 0.08 -0.03 0.14 -0.04 2.71 2.86 3ddaA1 ASP 81 HB3 0.18 0.01 -0.01 -0.04 2.70 2.85 3ddaA1 ASN 82 H 0.01 0.12 -0.08 -0.55 8.53 8.03 3ddaA1 ASN 82 HA 0.02 0.10 0.44 -0.75 4.76 4.56 3ddaA1 ASN 82 HB2 0.02 0.04 0.11 -0.04 2.88 3.00 3ddaA1 ASN 82 HB3 0.01 -0.01 0.06 -0.04 2.79 2.81 3ddaA1 ASN 82 HD21 0.01 0.05 -0.03 -0.04 7.03 7.02 3ddaA1 ASN 82 HD22 0.01 0.00 -0.05 -0.04 7.74 7.67 3ddaA1 GLU 83 H -0.04 0.07 -0.27 -0.55 8.60 7.81 3ddaA1 GLU 83 HA 0.00 0.09 0.45 -0.75 4.29 4.08 3ddaA1 GLU 83 HB2 -0.10 0.08 0.16 -0.04 2.09 2.19 3ddaA1 GLU 83 HB3 -0.10 0.04 0.06 -0.04 1.99 1.95 3ddaA1 GLU 83 HG2 0.04 0.09 0.08 -0.04 2.34 2.52 3ddaA1 GLU 83 HG3 0.00 -0.04 0.08 -0.04 2.34 2.34 3ddaA1 LYS 84 H -0.21 0.45 -0.16 -0.55 8.42 7.95 3ddaA1 LYS 84 HA -0.18 0.07 0.50 -0.75 4.32 3.95 3ddaA1 LYS 84 HB2 -1.01 0.00 0.14 -0.04 1.87 0.96 3ddaA1 LYS 84 HB3 -0.98 0.02 0.09 -0.04 1.79 0.88 3ddaA1 LYS 84 HG2 -0.34 0.20 0.06 -0.04 1.46 1.34 3ddaA1 LYS 84 HG3 -0.31 -0.02 -0.08 -0.04 1.46 1.01 3ddaA1 LYS 84 HD2 -0.49 -0.15 -0.13 -0.04 1.69 0.88 3ddaA1 LYS 84 HD3 -0.34 0.07 0.04 -0.04 1.68 1.40 3ddaA1 LYS 84 HE2 -0.11 0.19 0.09 -0.04 2.99 3.11 3ddaA1 LYS 84 HE3 -0.13 -0.15 -0.35 -0.04 2.99 2.32 3ddaA1 ASP 85 H -0.10 0.51 -0.14 -0.55 8.40 8.12 3ddaA1 ASP 85 HA 0.06 -0.03 0.50 -0.75 4.63 4.41 3ddaA1 ASP 85 HB2 0.09 0.05 0.18 -0.04 2.71 2.99 3ddaA1 ASP 85 HB3 0.03 0.13 0.21 -0.04 2.70 3.02 3ddaA1 ASN 86 H 0.01 0.56 -0.08 -0.55 8.53 8.47 3ddaA1 ASN 86 HA 0.01 0.02 0.41 -0.75 4.76 4.44 3ddaA1 ASN 86 HB2 0.01 0.12 0.18 -0.04 2.88 3.15 3ddaA1 ASN 86 HB3 0.03 0.06 0.05 -0.04 2.79 2.90 3ddaA1 ASN 86 HD21 -0.03 -0.08 0.03 -0.04 7.03 6.91 3ddaA1 ASN 86 HD22 -0.01 0.06 -0.01 -0.04 7.74 7.73 3ddaA1 TYR 87 H 0.12 0.52 -0.24 -0.55 8.29 8.14 3ddaA1 TYR 87 HA 0.02 -0.03 0.44 -0.75 4.56 4.24 3ddaA1 TYR 87 HB2 -0.02 0.03 0.13 -0.04 3.06 3.16 3ddaA1 TYR 87 HB3 -0.05 0.12 0.21 -0.04 2.98 3.22 3ddaA1 TYR 87 HD2 0.09 -0.02 -0.14 -0.04 7.15 7.04 3ddaA1 TYR 87 HE2 0.13 0.08 -0.04 -0.04 6.85 6.97 3ddaA1 LEU 88 H 0.13 0.60 -0.11 -0.55 8.37 8.44 3ddaA1 LEU 88 HA 0.09 0.02 0.35 -0.75 4.35 4.06 3ddaA1 LEU 88 HB2 -0.05 0.07 0.11 -0.04 1.64 1.73 3ddaA1 LEU 88 HB3 -0.05 0.08 0.14 -0.04 1.64 1.77 3ddaA1 LEU 88 HG -0.10 0.01 -0.23 -0.04 1.64 1.29 3ddaA1 LEU 88 HD13 -0.13 -0.01 -0.02 -0.04 0.93 0.73 3ddaA1 LEU 88 HD23 -0.92 -0.02 -0.25 -0.04 0.89 -0.35 3ddaA1 LYS 89 H 0.00 0.52 -0.14 -0.55 8.42 8.25 3ddaA1 LYS 89 HA 0.01 0.05 0.44 -0.75 4.32 4.07 3ddaA1 LYS 89 HB2 -0.00 0.02 0.12 -0.04 1.87 1.97 3ddaA1 LYS 89 HB3 -0.00 -0.03 0.02 -0.04 1.79 1.74 3ddaA1 LYS 89 HG2 0.01 0.04 0.03 -0.04 1.46 1.49 3ddaA1 LYS 89 HG3 0.01 0.10 0.09 -0.04 1.46 1.61 3ddaA1 LYS 89 HD2 0.01 -0.06 -0.08 -0.04 1.69 1.52 3ddaA1 LYS 89 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.61 3ddaA1 LYS 89 HE2 0.02 -0.07 -0.01 -0.04 2.99 2.89 3ddaA1 LYS 89 HE3 0.02 0.06 -0.01 -0.04 2.99 3.01 3ddaA1 GLY 90 H -0.05 0.55 -0.26 -0.55 8.43 8.13 3ddaA1 GLY 90 HA2 -0.08 0.02 0.37 -0.51 4.01 3.80 3ddaA1 GLY 90 HA3 -0.10 0.05 0.27 -0.51 4.01 3.72 3ddaA1 VAL 91 H -0.13 0.71 -0.06 -0.55 8.24 8.22 3ddaA1 VAL 91 HA 0.03 -0.01 0.38 -0.75 4.13 3.77 3ddaA1 VAL 91 HB -0.01 0.11 0.10 -0.04 2.12 2.28 3ddaA1 VAL 91 HG13 0.28 -0.01 -0.17 -0.04 0.97 1.03 3ddaA1 VAL 91 HG23 -0.29 0.02 -0.05 -0.04 0.95 0.58 3ddaA1 THR 92 H 0.05 0.56 -0.23 -0.55 8.28 8.11 3ddaA1 THR 92 HA 0.16 0.01 0.36 -0.75 4.39 4.17 3ddaA1 THR 92 HB 0.04 0.09 0.16 -0.04 4.32 4.57 3ddaA1 THR 92 HG23 0.04 -0.02 -0.09 -0.04 1.22 1.11 3ddaA1 LYS 93 H 0.02 0.57 -0.21 -0.55 8.42 8.25 3ddaA1 LYS 93 HA 0.03 -0.02 0.39 -0.75 4.32 3.97 3ddaA1 LYS 93 HB2 0.01 0.08 0.11 -0.04 1.87 2.03 3ddaA1 LYS 93 HB3 -0.02 0.10 0.07 -0.04 1.79 1.90 3ddaA1 LYS 93 HG2 0.09 -0.06 -0.26 -0.04 1.46 1.18 3ddaA1 LYS 93 HG3 0.02 -0.11 0.02 -0.04 1.46 1.35 3ddaA1 LYS 93 HD2 0.04 0.05 -0.16 -0.04 1.69 1.59 3ddaA1 LYS 93 HD3 0.23 -0.12 -0.31 -0.04 1.68 1.44 3ddaA1 LYS 93 HE2 0.03 -0.17 0.02 -0.04 2.99 2.83 3ddaA1 LYS 93 HE3 0.01 -0.03 0.00 -0.04 2.99 2.94 3ddaA1 LEU 94 H -0.00 0.52 -0.27 -0.55 8.37 8.07 3ddaA1 LEU 94 HA -0.05 -0.01 0.44 -0.75 4.35 3.97 3ddaA1 LEU 94 HB2 -0.13 0.15 0.08 -0.04 1.64 1.70 3ddaA1 LEU 94 HB3 -0.21 -0.08 -0.03 -0.04 1.64 1.28 3ddaA1 LEU 94 HG -0.09 0.27 0.01 -0.04 1.64 1.79 3ddaA1 LEU 94 HD13 0.09 -0.00 -0.15 -0.04 0.93 0.82 3ddaA1 LEU 94 HD23 -0.13 -0.04 -0.14 -0.04 0.89 0.53 3ddaA1 PHE 95 H 0.17 0.55 -0.18 -0.55 8.34 8.33 3ddaA1 PHE 95 HA -0.16 0.02 0.44 -0.75 4.62 4.16 3ddaA1 PHE 95 HB2 0.02 0.14 0.14 -0.04 3.15 3.41 3ddaA1 PHE 95 HB3 -0.03 -0.04 -0.08 -0.04 3.06 2.86 3ddaA1 PHE 95 HD2 -0.26 0.11 -0.08 -0.04 7.28 7.01 3ddaA1 PHE 95 HE2 -0.06 -0.00 -0.11 -0.04 7.38 7.17 3ddaA1 PHE 95 HZ -0.03 0.01 -0.13 -0.04 7.32 7.13 3ddaA1 GLU 96 H 0.12 0.51 -0.18 -0.55 8.60 8.51 3ddaA1 GLU 96 HA 0.16 -0.02 0.43 -0.75 4.29 4.11 3ddaA1 GLU 96 HB2 0.02 0.14 0.17 -0.04 2.09 2.37 3ddaA1 GLU 96 HB3 0.03 -0.05 0.04 -0.04 1.99 1.96 3ddaA1 GLU 96 HG2 0.11 0.28 0.08 -0.04 2.34 2.76 3ddaA1 GLU 96 HG3 0.06 -0.02 0.02 -0.04 2.34 2.36 3ddaA1 ARG 97 H -0.01 0.51 -0.12 -0.55 8.46 8.28 3ddaA1 ARG 97 HA -0.08 0.12 0.48 -0.75 4.34 4.11 3ddaA1 ARG 97 HB2 -0.06 -0.03 0.17 -0.04 1.90 1.93 3ddaA1 ARG 97 HB3 -0.08 0.02 0.19 -0.04 1.80 1.89 3ddaA1 ARG 97 HG2 -0.40 -0.11 -0.14 -0.04 1.67 0.98 3ddaA1 ARG 97 HG3 -0.06 0.19 0.10 -0.04 1.67 1.86 3ddaA1 ARG 97 HD2 -0.27 0.13 0.04 -0.04 3.22 3.08 3ddaA1 ARG 97 HD3 -0.06 -0.11 -0.02 -0.04 3.22 2.99 3ddaA1 ILE 98 H -0.01 0.57 -0.16 -0.55 8.25 8.11 3ddaA1 ILE 98 HA 0.35 -0.02 0.42 -0.75 4.18 4.17 3ddaA1 ILE 98 HB -0.18 0.13 0.17 -0.04 1.89 1.97 3ddaA1 ILE 98 HG12 -0.03 -0.07 0.02 -0.04 1.49 1.37 3ddaA1 ILE 98 HG13 -0.09 0.04 0.09 -0.04 1.21 1.21 3ddaA1 ILE 98 HG23 -0.15 -0.02 -0.12 -0.04 0.93 0.60 3ddaA1 ILE 98 HD13 -0.46 -0.02 -0.09 -0.04 0.88 0.27 3ddaA1 TYR 99 H 0.08 0.69 -0.12 -0.55 8.29 8.39 3ddaA1 TYR 99 HA -0.11 -0.03 0.17 -0.75 4.56 3.84 3ddaA1 TYR 99 HB2 -0.28 0.06 0.08 -0.04 3.06 2.88 3ddaA1 TYR 99 HB3 0.01 -0.00 0.08 -0.04 2.98 3.03 3ddaA1 TYR 99 HD2 -0.02 -0.04 -0.05 -0.04 7.15 6.99 3ddaA1 TYR 99 HE2 0.14 0.19 -0.03 -0.04 6.85 7.12 3ddaA1 SER 100 H 0.09 0.39 -0.51 -0.55 8.46 7.88 3ddaA1 SER 100 HA 0.02 0.01 0.40 -0.75 4.49 4.16 3ddaA1 SER 100 HB2 0.19 -0.13 0.09 -0.04 3.95 4.05 3ddaA1 SER 100 HB3 -0.01 0.06 0.08 -0.04 3.93 4.02 3ddaA1 THR 101 H 0.02 0.40 -0.41 -0.55 8.28 7.73 3ddaA1 THR 101 HA 0.07 0.18 0.85 -0.75 4.39 4.73 3ddaA1 THR 101 HB -0.02 -0.13 0.13 -0.04 4.32 4.26 3ddaA1 THR 101 HG23 0.03 0.08 -0.06 -0.04 1.22 1.23 3ddaA1 ASP 102 H 0.06 0.18 0.17 -0.55 8.40 8.27 3ddaA1 ASP 102 HA -0.11 0.16 0.42 -0.75 4.63 4.35 3ddaA1 ASP 102 HB2 0.13 -0.04 0.17 -0.04 2.71 2.93 3ddaA1 ASP 102 HB3 -0.04 0.02 0.01 -0.04 2.70 2.65 3ddaA1 LEU 103 H -0.90 0.09 -0.08 -0.55 8.37 6.93 3ddaA1 LEU 103 HA -0.46 0.09 0.36 -0.75 4.35 3.59 3ddaA1 LEU 103 HB2 -2.00 0.01 0.08 -0.04 1.64 -0.31 3ddaA1 LEU 103 HB3 -1.47 -0.01 0.03 -0.04 1.64 0.15 3ddaA1 LEU 103 HG -1.23 -0.00 -0.20 -0.04 1.64 0.17 3ddaA1 LEU 103 HD13 -0.29 0.03 -0.06 -0.04 0.93 0.57 3ddaA1 LEU 103 HD23 -1.29 0.01 -0.12 -0.04 0.89 -0.55 3ddaA1 GLY 104 H -0.28 0.08 -0.30 -0.55 8.43 7.38 3ddaA1 GLY 104 HA2 0.15 -0.03 0.36 -0.51 4.01 3.98 3ddaA1 GLY 104 HA3 0.05 0.46 0.22 -0.51 4.01 4.23 3ddaA1 ARG 105 H -0.16 0.57 -0.16 -0.55 8.46 8.16 3ddaA1 ARG 105 HA 0.05 0.01 0.44 -0.75 4.34 4.08 3ddaA1 ARG 105 HB2 -0.41 0.22 0.13 -0.04 1.90 1.80 3ddaA1 ARG 105 HB3 -0.16 0.04 0.17 -0.04 1.80 1.81 3ddaA1 ARG 105 HG2 -0.01 -0.05 -0.24 -0.04 1.67 1.34 3ddaA1 ARG 105 HG3 -0.06 -0.02 0.03 -0.04 1.67 1.58 3ddaA1 ARG 105 HD2 -0.04 -0.05 -0.03 -0.04 3.22 3.06 3ddaA1 ARG 105 HD3 -0.24 0.05 -0.01 -0.04 3.22 2.98 3ddaA1 MET 106 H -0.13 0.53 -0.19 -0.55 8.47 8.14 3ddaA1 MET 106 HA 0.01 0.01 0.40 -0.75 4.52 4.19 3ddaA1 MET 106 HB2 -0.04 0.11 0.17 -0.04 2.15 2.35 3ddaA1 MET 106 HB3 0.18 -0.04 -0.01 -0.04 2.03 2.12 3ddaA1 MET 106 HG2 0.01 -0.04 0.01 -0.04 2.63 2.57 3ddaA1 MET 106 HG3 -0.05 0.12 0.07 -0.04 2.56 2.66 3ddaA1 MET 106 HE3 0.00 -0.00 -0.03 -0.04 2.10 2.03 3ddaA1 LEU 107 H -0.33 0.58 -0.10 -0.55 8.37 7.98 3ddaA1 LEU 107 HA -1.04 0.04 0.37 -0.75 4.35 2.96 3ddaA1 LEU 107 HB2 -0.80 -0.02 0.05 -0.04 1.64 0.84 3ddaA1 LEU 107 HB3 -0.22 0.06 0.13 -0.04 1.64 1.56 3ddaA1 LEU 107 HG -0.23 0.00 -0.38 -0.04 1.64 0.99 3ddaA1 LEU 107 HD13 -0.38 0.02 -0.04 -0.04 0.93 0.49 3ddaA1 LEU 107 HD23 -0.15 -0.03 -0.16 -0.04 0.89 0.51 3ddaA1 LEU 108 H -0.12 0.69 -0.12 -0.55 8.37 8.27 3ddaA1 LEU 108 HA -0.05 0.01 0.41 -0.75 4.35 3.96 3ddaA1 LEU 108 HB2 -0.04 0.12 0.10 -0.04 1.64 1.78 3ddaA1 LEU 108 HB3 -0.19 -0.04 -0.01 -0.04 1.64 1.35 3ddaA1 LEU 108 HG -0.20 0.02 -0.00 -0.04 1.64 1.41 3ddaA1 LEU 108 HD13 -0.73 -0.02 -0.08 -0.04 0.93 0.07 3ddaA1 LEU 108 HD23 -0.12 -0.02 -0.05 -0.04 0.89 0.66 3ddaA1 THR 109 H 0.04 0.54 -0.28 -0.55 8.28 8.03 3ddaA1 THR 109 HA 0.14 -0.01 0.44 -0.75 4.39 4.21 3ddaA1 THR 109 HB 0.07 0.13 0.18 -0.04 4.32 4.66 3ddaA1 THR 109 HG23 0.09 -0.03 -0.08 -0.04 1.22 1.16 3ddaA1 SER 110 H 0.04 0.55 -0.11 -0.55 8.46 8.39 3ddaA1 SER 110 HA 0.16 0.02 0.36 -0.75 4.49 4.27 3ddaA1 SER 110 HB2 0.07 0.11 0.15 -0.04 3.95 4.23 3ddaA1 SER 110 HB3 0.10 -0.01 -0.00 -0.04 3.93 3.98 3ddaA1 ILE 111 H 0.06 0.47 -0.24 -0.55 8.25 7.99 3ddaA1 ILE 111 HA 0.19 0.07 0.39 -0.75 4.18 4.08 3ddaA1 ILE 111 HB 0.06 0.04 0.13 -0.04 1.89 2.09 3ddaA1 ILE 111 HG12 0.08 -0.02 -0.06 -0.04 1.49 1.45 3ddaA1 ILE 111 HG13 0.01 0.12 0.02 -0.04 1.21 1.32 3ddaA1 ILE 111 HG23 0.11 -0.02 -0.22 -0.04 0.93 0.76 3ddaA1 ILE 111 HD13 -0.03 -0.00 -0.09 -0.04 0.88 0.71 3ddaA1 VAL 112 H 0.12 0.58 -0.10 -0.55 8.24 8.29 3ddaA1 VAL 112 HA 0.12 0.00 0.33 -0.75 4.13 3.82 3ddaA1 VAL 112 HB 0.14 0.06 0.12 -0.04 2.12 2.40 3ddaA1 VAL 112 HG13 0.12 -0.03 -0.10 -0.04 0.97 0.91 3ddaA1 VAL 112 HG23 0.19 0.04 0.02 -0.04 0.95 1.17 3ddaA1 ARG 113 H 0.11 0.50 -0.30 -0.55 8.46 8.22 3ddaA1 ARG 113 HA 0.02 -0.03 0.50 -0.75 4.34 4.08 3ddaA1 ARG 113 HB2 0.14 0.14 0.05 -0.04 1.90 2.19 3ddaA1 ARG 113 HB3 0.04 -0.06 0.04 -0.04 1.80 1.77 3ddaA1 ARG 113 HG2 0.05 -0.11 -0.02 -0.04 1.67 1.54 3ddaA1 ARG 113 HG3 0.09 0.21 0.04 -0.04 1.67 1.96 3ddaA1 ARG 113 HD2 0.09 0.02 -0.11 -0.04 3.22 3.19 3ddaA1 ARG 113 HD3 0.05 -0.01 -0.06 -0.04 3.22 3.16 3ddaA1 GLY 114 H 0.08 0.31 -0.54 -0.55 8.43 7.73 3ddaA1 GLY 114 HA2 -0.51 0.04 0.33 -0.51 4.01 3.37 3ddaA1 GLY 114 HA3 -0.27 -0.01 0.30 -0.51 4.01 3.52 3ddaA1 ILE 115 H -0.07 0.35 -0.38 -0.55 8.25 7.59 3ddaA1 ILE 115 HA 0.07 0.02 0.27 -0.75 4.18 3.79 3ddaA1 ILE 115 HB -0.07 -0.04 0.02 -0.04 1.89 1.77 3ddaA1 ILE 115 HG12 0.05 -0.04 -0.05 -0.04 1.49 1.41 3ddaA1 ILE 115 HG13 -0.03 0.16 -0.06 -0.04 1.21 1.24 3ddaA1 ILE 115 HG23 0.19 0.01 -0.18 -0.04 0.93 0.91 3ddaA1 ILE 115 HD13 -0.09 -0.05 -0.02 -0.04 0.88 0.68 3ddaA1 PRO 116 HA 0.17 0.28 0.44 -0.51 4.44 4.83 3ddaA1 PRO 116 HB2 0.18 -0.14 0.07 -0.04 2.28 2.35 3ddaA1 PRO 116 HB3 0.17 0.09 -0.13 -0.04 2.02 2.10 3ddaA1 PRO 116 HG2 0.13 -0.02 0.07 -0.04 2.03 2.16 3ddaA1 PRO 116 HG3 0.12 0.10 -0.15 -0.04 2.03 2.06 3ddaA1 PRO 116 HD2 0.15 -0.04 0.14 -0.04 3.68 3.90 3ddaA1 PRO 116 HD3 0.10 0.21 0.17 -0.04 3.65 4.08 3ddaA1 PHE 117 H 0.26 0.72 0.29 -0.55 8.34 9.06 3ddaA1 PHE 117 HA -0.48 0.03 0.36 -0.75 4.62 3.78 3ddaA1 PHE 117 HB2 -0.27 0.25 0.22 -0.04 3.15 3.30 3ddaA1 PHE 117 HB3 -0.48 -0.15 0.11 -0.04 3.06 2.50 3ddaA1 PHE 117 HD2 -1.74 -0.00 -0.09 -0.04 7.28 5.41 3ddaA1 PHE 117 HE2 -0.53 -0.03 -0.07 -0.04 7.38 6.72 3ddaA1 PHE 117 HZ -0.25 -0.01 -0.08 -0.04 7.32 6.94 3ddaA1 TRP 118 H -1.16 0.16 0.07 -0.55 7.97 6.50 3ddaA1 TRP 118 HA -0.26 -0.02 0.64 -0.75 4.62 4.22 3ddaA1 TRP 118 HB2 -0.39 0.03 0.12 -0.04 3.23 2.94 3ddaA1 TRP 118 HB3 -0.27 -0.11 -0.13 -0.04 3.23 2.69 3ddaA1 TRP 118 HD1 0.17 0.30 -0.17 -0.04 7.22 7.48 3ddaA1 TRP 118 HE1 0.07 0.06 -0.06 -0.04 10.20 10.23 3ddaA1 TRP 118 HE3 -0.03 -0.02 -0.43 -0.04 7.59 7.07 3ddaA1 TRP 118 HZ2 0.04 0.01 -0.04 -0.04 7.44 7.41 3ddaA1 TRP 118 HZ3 0.01 0.14 0.07 -0.04 7.13 7.31 3ddaA1 TRP 118 HH2 0.03 -0.09 0.01 -0.04 7.19 7.09 3ddaA1 GLY 119 H -0.17 0.37 -0.05 -0.55 8.43 8.03 3ddaA1 GLY 119 HA2 -0.11 0.20 0.89 -0.51 4.01 4.48 3ddaA1 GLY 119 HA3 0.08 0.02 0.28 -0.51 4.01 3.88 3ddaA1 GLY 120 H -0.11 0.61 -0.21 -0.55 8.43 8.18 3ddaA1 GLY 120 HA2 0.01 0.09 0.58 -0.51 4.01 4.17 3ddaA1 GLY 120 HA3 -0.06 0.09 0.11 -0.51 4.01 3.64 3ddaA1 SER 121 H -0.00 0.12 -0.19 -0.55 8.46 7.84 3ddaA1 SER 121 HA 0.01 0.03 0.57 -0.75 4.49 4.36 3ddaA1 SER 121 HB2 0.03 -0.13 -0.08 -0.04 3.95 3.72 3ddaA1 SER 121 HB3 0.04 0.18 0.12 -0.04 3.93 4.22 3ddaA1 THR 122 H 0.03 0.11 0.15 -0.55 8.28 8.02 3ddaA1 THR 122 HA 0.05 0.22 0.68 -0.75 4.39 4.59 3ddaA1 THR 122 HB 0.04 0.04 0.04 -0.04 4.32 4.41 3ddaA1 THR 122 HG23 0.02 -0.01 -0.04 -0.04 1.22 1.16 3ddaA1 ILE 123 H 0.04 0.08 -0.16 -0.55 8.25 7.66 3ddaA1 ILE 123 HA 0.03 0.17 0.87 -0.75 4.18 4.50 3ddaA1 ILE 123 HB 0.03 -0.00 0.11 -0.04 1.89 1.99 3ddaA1 ILE 123 HG12 0.02 0.09 -0.09 -0.04 1.49 1.47 3ddaA1 ILE 123 HG13 0.02 -0.13 -0.19 -0.04 1.21 0.88 3ddaA1 ILE 123 HG23 0.03 -0.05 -0.06 -0.04 0.93 0.81 3ddaA1 ILE 123 HD13 0.02 0.01 -0.03 -0.04 0.88 0.84 3ddaA1 ASP 124 H 0.04 0.18 0.07 -0.55 8.40 8.14 3ddaA1 ASP 124 HA 0.05 0.16 0.27 -0.75 4.63 4.36 3ddaA1 ASP 124 HB2 0.03 -0.04 0.04 -0.04 2.71 2.70 3ddaA1 ASP 124 HB3 0.04 0.08 0.02 -0.04 2.70 2.79 3ddaA1 THR 125 H 0.03 -0.05 -0.32 -0.55 8.28 7.40 3ddaA1 THR 125 HA 0.04 0.58 0.63 -0.75 4.39 4.89 3ddaA1 THR 125 HB 0.03 -0.05 0.18 -0.04 4.32 4.45 3ddaA1 THR 125 HG23 0.02 0.02 0.03 -0.04 1.22 1.25 3ddaA1 GLU 126 H 0.05 0.55 -0.35 -0.55 8.60 8.30 3ddaA1 GLU 126 HA 0.06 0.30 1.09 -0.75 4.29 4.99 3ddaA1 GLU 126 HB2 0.05 -0.06 -0.00 -0.04 2.09 2.03 3ddaA1 GLU 126 HB3 0.06 0.00 -0.11 -0.04 1.99 1.90 3ddaA1 GLU 126 HG2 0.04 0.09 -0.27 -0.04 2.34 2.17 3ddaA1 GLU 126 HG3 0.04 -0.13 -0.28 -0.04 2.34 1.93 3ddaA1 LEU 127 H 0.11 0.56 0.38 -0.55 8.37 8.87 3ddaA1 LEU 127 HA 0.09 0.22 0.86 -0.75 4.35 4.76 3ddaA1 LEU 127 HB2 0.09 0.07 0.05 -0.04 1.64 1.81 3ddaA1 LEU 127 HB3 0.17 -0.14 0.18 -0.04 1.64 1.80 3ddaA1 LEU 127 HG 0.24 -0.03 -0.05 -0.04 1.64 1.76 3ddaA1 LEU 127 HD13 -0.08 0.03 0.05 -0.04 0.93 0.88 3ddaA1 LEU 127 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 3ddaA1 LYS 128 H 0.07 0.31 0.16 -0.55 8.42 8.40 3ddaA1 LYS 128 HA 0.02 0.16 0.94 -0.75 4.32 4.68 3ddaA1 LYS 128 HB2 0.00 -0.01 -0.25 -0.04 1.87 1.57 3ddaA1 LYS 128 HB3 -0.04 -0.08 -0.19 -0.04 1.79 1.43 3ddaA1 LYS 128 HG2 -0.21 0.30 -0.14 -0.04 1.46 1.37 3ddaA1 LYS 128 HG3 -0.15 -0.05 0.02 -0.04 1.46 1.25 3ddaA1 LYS 128 HD2 -0.03 -0.06 -0.10 -0.04 1.69 1.46 3ddaA1 LYS 128 HD3 -0.05 0.10 -0.26 -0.04 1.68 1.43 3ddaA1 LYS 128 HE2 -0.10 0.06 -0.04 -0.04 2.99 2.87 3ddaA1 LYS 128 HE3 -0.08 -0.05 -0.04 -0.04 2.99 2.78 3ddaA1 VAL 129 H -0.96 0.14 0.11 -0.55 8.24 6.98 3ddaA1 VAL 129 HA -1.20 0.14 0.48 -0.75 4.13 2.79 3ddaA1 VAL 129 HB -2.34 0.02 0.06 -0.04 2.12 -0.18 3ddaA1 VAL 129 HG13 -0.49 -0.02 -0.18 -0.04 0.97 0.23 3ddaA1 VAL 129 HG23 -0.50 0.06 -0.10 -0.04 0.95 0.37 3ddaA1 ILE 130 H -0.29 0.34 0.12 -0.55 8.25 7.87 3ddaA1 ILE 130 HA -0.09 0.12 0.84 -0.75 4.18 4.31 3ddaA1 ILE 130 HB -0.00 0.14 0.16 -0.04 1.89 2.15 3ddaA1 ILE 130 HG12 -0.02 0.02 -0.14 -0.04 1.49 1.30 3ddaA1 ILE 130 HG13 -0.07 -0.12 -0.15 -0.04 1.21 0.82 3ddaA1 ILE 130 HG23 0.09 -0.05 -0.08 -0.04 0.93 0.85 3ddaA1 ILE 130 HD13 0.04 0.07 -0.12 -0.04 0.88 0.83 3ddaA1 ASP 131 H -0.07 0.21 0.07 -0.55 8.40 8.05 3ddaA1 ASP 131 HA -0.09 0.07 0.25 -0.75 4.63 4.10 3ddaA1 ASP 131 HB2 -0.08 0.04 -0.01 -0.04 2.71 2.62 3ddaA1 ASP 131 HB3 -0.08 0.01 0.06 -0.04 2.70 2.65 3ddaA1 THR 132 H 0.02 0.06 -0.29 -0.55 8.28 7.52 3ddaA1 THR 132 HA -0.04 0.14 0.57 -0.75 4.39 4.31 3ddaA1 THR 132 HB 0.18 0.04 0.19 -0.04 4.32 4.69 3ddaA1 THR 132 HG23 -0.07 0.01 0.04 -0.04 1.22 1.16 3ddaA1 ASN 133 H 0.03 0.44 -0.42 -0.55 8.53 8.03 3ddaA1 ASN 133 HA 0.15 0.11 0.89 -0.75 4.76 5.16 3ddaA1 ASN 133 HB2 0.05 0.07 0.16 -0.04 2.88 3.12 3ddaA1 ASN 133 HB3 0.11 0.08 0.29 -0.04 2.79 3.22 3ddaA1 ASN 133 HD21 0.13 0.06 0.05 -0.04 7.03 7.23 3ddaA1 ASN 133 HD22 0.07 -0.04 0.07 -0.04 7.74 7.79 3ddaA1 CYS 134 H 0.04 0.29 -0.30 -0.55 8.50 7.98 3ddaA1 CYS 134 HA 0.01 0.21 0.94 -0.75 4.58 4.99 3ddaA1 CYS 134 HB2 -0.04 0.07 -0.06 -0.04 2.97 2.90 3ddaA1 CYS 134 HB3 -0.03 -0.05 -0.08 -0.04 2.97 2.77 3ddaA1 ILE 135 H -0.09 0.54 0.34 -0.55 8.25 8.49 3ddaA1 ILE 135 HA -0.08 0.18 0.85 -0.75 4.18 4.38 3ddaA1 ILE 135 HB -0.26 0.01 -0.04 -0.04 1.89 1.56 3ddaA1 ILE 135 HG12 -0.37 0.10 -0.07 -0.04 1.49 1.11 3ddaA1 ILE 135 HG13 -0.34 -0.08 -0.18 -0.04 1.21 0.56 3ddaA1 ILE 135 HG23 -0.12 -0.01 -0.23 -0.04 0.93 0.53 3ddaA1 ILE 135 HD13 -1.33 -0.01 -0.22 -0.04 0.88 -0.72 3ddaA1 ASN 136 H -0.10 0.66 0.26 -0.55 8.53 8.80 3ddaA1 ASN 136 HA -0.01 0.19 0.84 -0.75 4.76 5.03 3ddaA1 ASN 136 HB2 -0.14 -0.02 0.12 -0.04 2.88 2.80 3ddaA1 ASN 136 HB3 -0.03 -0.03 -0.08 -0.04 2.79 2.61 3ddaA1 ASN 136 HD21 -0.16 -0.01 -0.18 -0.04 7.03 6.64 3ddaA1 ASN 136 HD22 -0.21 0.01 -0.18 -0.04 7.74 7.32 3ddaA1 VAL 137 H 0.03 0.71 0.30 -0.55 8.24 8.73 3ddaA1 VAL 137 HA -0.03 0.14 0.83 -0.75 4.13 4.31 3ddaA1 VAL 137 HB 0.02 -0.01 0.08 -0.04 2.12 2.17 3ddaA1 VAL 137 HG13 0.06 0.04 -0.27 -0.04 0.97 0.76 3ddaA1 VAL 137 HG23 -0.17 0.01 -0.17 -0.04 0.95 0.58 3ddaA1 ILE 138 H -0.03 0.62 0.29 -0.55 8.25 8.58 3ddaA1 ILE 138 HA -0.37 0.13 0.53 -0.75 4.18 3.71 3ddaA1 ILE 138 HB -0.06 -0.09 0.21 -0.04 1.89 1.91 3ddaA1 ILE 138 HG12 -1.05 0.01 -0.13 -0.04 1.49 0.27 3ddaA1 ILE 138 HG13 -0.11 0.06 -0.07 -0.04 1.21 1.04 3ddaA1 ILE 138 HG23 -0.21 0.04 -0.16 -0.04 0.93 0.56 3ddaA1 ILE 138 HD13 -0.07 -0.03 -0.08 -0.04 0.88 0.66 3ddaA1 GLN 139 H -0.13 0.80 0.30 -0.55 8.47 8.90 3ddaA1 GLN 139 HA -0.02 0.22 0.62 -0.75 4.36 4.43 3ddaA1 GLN 139 HB2 -0.04 -0.15 0.06 -0.04 2.15 1.98 3ddaA1 GLN 139 HB3 -0.02 -0.02 0.14 -0.04 2.02 2.08 3ddaA1 GLN 139 HG2 0.00 0.09 -0.01 -0.04 2.40 2.44 3ddaA1 GLN 139 HG3 -0.02 0.15 -0.02 -0.04 2.39 2.47 3ddaA1 GLN 139 HE21 0.00 -0.02 -0.14 -0.04 6.97 6.77 3ddaA1 GLN 139 HE22 -0.01 -0.03 -0.34 -0.04 7.69 7.27 3ddaA1 PRO 140 HA -0.02 0.10 0.37 -0.51 4.44 4.38 3ddaA1 PRO 140 HB2 -0.01 -0.02 0.03 -0.04 2.28 2.24 3ddaA1 PRO 140 HB3 -0.01 0.04 0.08 -0.04 2.02 2.08 3ddaA1 PRO 140 HG2 -0.01 0.04 0.08 -0.04 2.03 2.10 3ddaA1 PRO 140 HG3 -0.01 0.14 -0.02 -0.04 2.03 2.10 3ddaA1 PRO 140 HD2 -0.01 0.05 0.20 -0.04 3.68 3.88 3ddaA1 PRO 140 HD3 -0.01 0.23 0.25 -0.04 3.65 4.08 3ddaA1 ASP 141 H -0.03 0.07 -0.35 -0.55 8.40 7.54 3ddaA1 ASP 141 HA -0.03 0.19 0.63 -0.75 4.63 4.67 3ddaA1 ASP 141 HB2 -0.02 0.03 0.13 -0.04 2.71 2.81 3ddaA1 ASP 141 HB3 -0.02 0.01 0.04 -0.04 2.70 2.69 3ddaA1 GLY 142 H -0.07 0.60 -0.44 -0.55 8.43 7.97 3ddaA1 GLY 142 HA2 -0.13 0.05 0.27 -0.51 4.01 3.69 3ddaA1 GLY 142 HA3 -0.08 0.10 0.53 -0.51 4.01 4.05 3ddaA1 SER 143 H -0.07 -0.05 -0.42 -0.55 8.46 7.38 3ddaA1 SER 143 HA -0.06 0.14 0.58 -0.75 4.49 4.40 3ddaA1 SER 143 HB2 0.01 0.03 0.08 -0.04 3.95 4.03 3ddaA1 SER 143 HB3 -0.02 0.03 -0.01 -0.04 3.93 3.89 3ddaA1 TYR 144 H 0.14 0.12 0.15 -0.55 8.29 8.15 3ddaA1 TYR 144 HA -0.02 0.35 0.78 -0.75 4.56 4.91 3ddaA1 TYR 144 HB2 -0.03 -0.05 0.06 -0.04 3.06 3.00 3ddaA1 TYR 144 HB3 -0.04 -0.02 -0.15 -0.04 2.98 2.74 3ddaA1 TYR 144 HD2 -0.04 -0.04 -0.26 -0.04 7.15 6.77 3ddaA1 TYR 144 HE2 -0.04 0.01 -0.12 -0.04 6.85 6.66 3ddaA1 ARG 145 H 0.09 0.59 0.30 -0.55 8.46 8.89 3ddaA1 ARG 145 HA 0.04 0.11 0.86 -0.75 4.34 4.59 3ddaA1 ARG 145 HB2 0.03 0.01 0.06 -0.04 1.90 1.96 3ddaA1 ARG 145 HB3 0.03 -0.02 -0.09 -0.04 1.80 1.68 3ddaA1 ARG 145 HG2 0.03 0.12 0.07 -0.04 1.67 1.85 3ddaA1 ARG 145 HG3 0.04 -0.02 -0.19 -0.04 1.67 1.46 3ddaA1 ARG 145 HD2 0.04 -0.00 -0.05 -0.04 3.22 3.17 3ddaA1 ARG 145 HD3 0.02 -0.05 -0.03 -0.04 3.22 3.12 3ddaA1 SER 146 H 0.01 0.11 0.13 -0.55 8.46 8.17 3ddaA1 SER 146 HA -0.02 0.25 0.74 -0.75 4.49 4.71 3ddaA1 SER 146 HB2 -0.03 -0.02 0.03 -0.04 3.95 3.89 3ddaA1 SER 146 HB3 -0.02 -0.05 0.13 -0.04 3.93 3.95 3ddaA1 GLU 147 H -0.04 0.66 0.39 -0.55 8.60 9.07 3ddaA1 GLU 147 HA 0.05 0.13 1.02 -0.75 4.29 4.73 3ddaA1 GLU 147 HB2 0.06 -0.00 -0.10 -0.04 2.09 2.01 3ddaA1 GLU 147 HB3 -0.03 -0.03 0.06 -0.04 1.99 1.95 3ddaA1 GLU 147 HG2 0.16 0.27 -0.19 -0.04 2.34 2.54 3ddaA1 GLU 147 HG3 0.13 -0.05 0.07 -0.04 2.34 2.45 3ddaA1 GLU 148 H 0.09 0.09 0.15 -0.55 8.60 8.39 3ddaA1 GLU 148 HA 0.06 0.22 0.71 -0.75 4.29 4.52 3ddaA1 GLU 148 HB2 0.16 -0.07 0.12 -0.04 2.09 2.25 3ddaA1 GLU 148 HB3 0.16 0.15 0.04 -0.04 1.99 2.30 3ddaA1 GLU 148 HG2 0.07 0.08 -0.05 -0.04 2.34 2.40 3ddaA1 GLU 148 HG3 0.09 -0.11 -0.03 -0.04 2.34 2.25 3ddaA1 LEU 149 H 0.08 0.63 0.37 -0.55 8.37 8.90 3ddaA1 LEU 149 HA 0.15 0.04 0.65 -0.75 4.35 4.44 3ddaA1 LEU 149 HB2 0.23 0.01 -0.02 -0.04 1.64 1.83 3ddaA1 LEU 149 HB3 0.10 0.01 -0.33 -0.04 1.64 1.38 3ddaA1 LEU 149 HG -0.02 0.02 -0.45 -0.04 1.64 1.14 3ddaA1 LEU 149 HD13 -0.25 -0.01 -0.25 -0.04 0.93 0.39 3ddaA1 LEU 149 HD23 -0.03 0.06 -0.26 -0.04 0.89 0.63 3ddaA1 ASN 150 H 0.13 0.49 0.36 -0.55 8.53 8.96 3ddaA1 ASN 150 HA 0.09 0.19 1.01 -0.75 4.76 5.30 3ddaA1 ASN 150 HB2 0.10 0.02 0.09 -0.04 2.88 3.05 3ddaA1 ASN 150 HB3 0.09 0.05 -0.00 -0.04 2.79 2.88 3ddaA1 ASN 150 HD21 0.05 0.01 -0.30 -0.04 7.03 6.75 3ddaA1 ASN 150 HD22 0.08 0.32 -0.03 -0.04 7.74 8.07 3ddaA1 LEU 151 H 0.11 0.43 0.36 -0.55 8.37 8.72 3ddaA1 LEU 151 HA -0.00 0.30 1.06 -0.75 4.35 4.95 3ddaA1 LEU 151 HB2 0.09 0.08 -0.23 -0.04 1.64 1.54 3ddaA1 LEU 151 HB3 0.12 -0.04 0.06 -0.04 1.64 1.74 3ddaA1 LEU 151 HG 0.15 -0.04 -0.26 -0.04 1.64 1.44 3ddaA1 LEU 151 HD13 0.07 0.04 -0.00 -0.04 0.93 1.00 3ddaA1 LEU 151 HD23 0.20 -0.01 -0.11 -0.04 0.89 0.93 3ddaA1 VAL 152 H -0.08 0.76 0.41 -0.55 8.24 8.78 3ddaA1 VAL 152 HA 0.10 0.26 0.93 -0.75 4.13 4.67 3ddaA1 VAL 152 HB -0.60 -0.02 0.05 -0.04 2.12 1.50 3ddaA1 VAL 152 HG13 0.16 -0.03 -0.32 -0.04 0.97 0.74 3ddaA1 VAL 152 HG23 -0.31 -0.01 -0.30 -0.04 0.95 0.28 3ddaA1 ILE 153 H 0.20 0.59 0.39 -0.55 8.25 8.88 3ddaA1 ILE 153 HA 0.20 0.18 0.99 -0.75 4.18 4.80 3ddaA1 ILE 153 HB 0.29 -0.09 0.19 -0.04 1.89 2.23 3ddaA1 ILE 153 HG12 0.27 0.05 -0.08 -0.04 1.49 1.69 3ddaA1 ILE 153 HG13 0.48 -0.03 -0.07 -0.04 1.21 1.55 3ddaA1 ILE 153 HG23 0.28 0.01 -0.08 -0.04 0.93 1.10 3ddaA1 ILE 153 HD13 0.15 0.02 -0.14 -0.04 0.88 0.87 3ddaA1 ILE 154 H 0.26 0.74 0.30 -0.55 8.25 9.00 3ddaA1 ILE 154 HA 0.23 0.28 1.01 -0.75 4.18 4.94 3ddaA1 ILE 154 HB 0.28 -0.10 -0.19 -0.04 1.89 1.84 3ddaA1 ILE 154 HG12 0.19 0.23 0.03 -0.04 1.49 1.90 3ddaA1 ILE 154 HG13 0.20 0.06 0.19 -0.04 1.21 1.61 3ddaA1 ILE 154 HG23 0.24 0.02 -0.24 -0.04 0.93 0.91 3ddaA1 ILE 154 HD13 0.35 -0.05 -0.12 -0.04 0.88 1.02 3ddaA1 GLY 155 H 0.03 0.41 0.37 -0.55 8.43 8.70 3ddaA1 GLY 155 HA2 0.21 0.20 0.59 -0.51 4.01 4.50 3ddaA1 GLY 155 HA3 -0.04 0.00 0.30 -0.51 4.01 3.76 3ddaA1 PRO 156 HA 0.17 0.03 0.44 -0.51 4.44 4.56 3ddaA1 PRO 156 HB2 0.16 0.13 -0.12 -0.04 2.28 2.41 3ddaA1 PRO 156 HB3 0.32 0.03 -0.07 -0.04 2.02 2.26 3ddaA1 PRO 156 HG2 0.27 0.07 -0.05 -0.04 2.03 2.28 3ddaA1 PRO 156 HG3 0.28 0.04 0.03 -0.04 2.03 2.33 3ddaA1 PRO 156 HD2 0.36 0.01 0.15 -0.04 3.68 4.16 3ddaA1 PRO 156 HD3 0.27 0.14 -0.07 -0.04 3.65 3.95 3ddaA1 SER 157 H 0.09 0.11 0.04 -0.55 8.46 8.15 3ddaA1 SER 157 HA 0.02 0.15 0.43 -0.75 4.49 4.33 3ddaA1 SER 157 HB2 0.04 0.03 0.17 -0.04 3.95 4.14 3ddaA1 SER 157 HB3 0.04 -0.09 0.12 -0.04 3.93 3.95 3ddaA1 ALA 158 H 0.04 0.16 -0.00 -0.55 8.40 8.05 3ddaA1 ALA 158 HA 0.08 0.06 0.27 -0.75 4.34 4.00 3ddaA1 ALA 158 HB3 0.21 0.05 0.03 -0.04 1.41 1.67 3ddaA1 ASP 159 H -0.04 0.08 -0.15 -0.55 8.40 7.74 3ddaA1 ASP 159 HA -0.95 0.12 0.55 -0.75 4.63 3.59 3ddaA1 ASP 159 HB2 -0.21 0.05 0.05 -0.04 2.71 2.57 3ddaA1 ASP 159 HB3 -0.12 0.01 0.13 -0.04 2.70 2.68 3ddaA1 ILE 160 H -0.31 0.61 0.33 -0.55 8.25 8.33 3ddaA1 ILE 160 HA 0.02 0.13 0.19 -0.75 4.18 3.77 3ddaA1 ILE 160 HB -0.16 0.01 0.05 -0.04 1.89 1.74 3ddaA1 ILE 160 HG12 0.08 0.05 -0.03 -0.04 1.49 1.55 3ddaA1 ILE 160 HG13 -0.10 0.18 0.11 -0.04 1.21 1.36 3ddaA1 ILE 160 HG23 -0.66 -0.02 -0.18 -0.04 0.93 0.02 3ddaA1 ILE 160 HD13 -0.10 -0.00 -0.08 -0.04 0.88 0.66 3ddaA1 ILE 161 H -0.14 0.02 -0.26 -0.55 8.25 7.32 3ddaA1 ILE 161 HA -0.34 0.22 0.63 -0.75 4.18 3.93 3ddaA1 ILE 161 HB -0.11 0.00 0.05 -0.04 1.89 1.79 3ddaA1 ILE 161 HG12 -0.09 -0.17 -0.09 -0.04 1.49 1.11 3ddaA1 ILE 161 HG13 -0.20 0.10 -0.34 -0.04 1.21 0.74 3ddaA1 ILE 161 HG23 0.08 0.00 -0.15 -0.04 0.93 0.82 3ddaA1 ILE 161 HD13 0.00 0.01 -0.33 -0.04 0.88 0.52 3ddaA1 GLN 162 H -0.07 0.40 -0.50 -0.55 8.47 7.75 3ddaA1 GLN 162 HA -0.12 0.12 0.65 -0.75 4.36 4.25 3ddaA1 GLN 162 HB2 -0.03 0.11 0.13 -0.04 2.15 2.32 3ddaA1 GLN 162 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 3ddaA1 GLN 162 HG2 -0.11 -0.08 -0.09 -0.04 2.40 2.08 3ddaA1 GLN 162 HG3 -0.05 -0.03 0.01 -0.04 2.39 2.27 3ddaA1 GLN 162 HE21 -0.07 -0.01 -0.00 -0.04 6.97 6.85 3ddaA1 GLN 162 HE22 -0.08 0.02 -0.01 -0.04 7.69 7.58 3ddaA1 PHE 163 H -0.11 0.27 -0.06 -0.55 8.34 7.88 3ddaA1 PHE 163 HA 0.13 0.19 0.54 -0.75 4.62 4.72 3ddaA1 PHE 163 HB2 0.13 -0.09 0.07 -0.04 3.15 3.22 3ddaA1 PHE 163 HB3 0.26 0.09 0.11 -0.04 3.06 3.48 3ddaA1 PHE 163 HD2 0.20 0.01 -0.23 -0.04 7.28 7.22 3ddaA1 PHE 163 HE2 0.17 0.15 0.02 -0.04 7.38 7.68 3ddaA1 PHE 163 HZ 0.05 0.02 0.02 -0.04 7.32 7.37 3ddaA1 GLU 164 H 0.25 0.40 0.36 -0.55 8.60 9.07 3ddaA1 GLU 164 HA 0.19 -0.00 0.40 -0.75 4.29 4.12 3ddaA1 GLU 164 HB2 0.06 -0.03 0.09 -0.04 2.09 2.18 3ddaA1 GLU 164 HB3 0.10 0.20 0.05 -0.04 1.99 2.30 3ddaA1 GLU 164 HG2 0.12 0.10 -0.43 -0.04 2.34 2.08 3ddaA1 GLU 164 HG3 0.09 -0.03 -0.27 -0.04 2.34 2.09 3ddaA1 CYS 165 H 0.06 0.12 0.16 -0.55 8.50 8.29 3ddaA1 CYS 165 HA 0.11 0.21 0.78 -0.75 4.58 4.92 3ddaA1 CYS 165 HB2 0.03 -0.06 0.10 -0.04 2.97 3.01 3ddaA1 CYS 165 HB3 0.08 0.06 -0.10 -0.04 2.97 2.96 3ddaA1 LYS 166 H 0.11 0.80 0.43 -0.55 8.42 9.20 3ddaA1 LYS 166 HA 0.01 0.12 0.88 -0.75 4.32 4.57 3ddaA1 LYS 166 HB2 0.02 0.03 0.13 -0.04 1.87 2.01 3ddaA1 LYS 166 HB3 -0.11 -0.01 0.00 -0.04 1.79 1.63 3ddaA1 LYS 166 HG2 0.06 0.03 -0.28 -0.04 1.46 1.23 3ddaA1 LYS 166 HG3 0.02 -0.05 -0.07 -0.04 1.46 1.31 3ddaA1 LYS 166 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.59 3ddaA1 LYS 166 HD3 0.02 0.13 -0.07 -0.04 1.68 1.72 3ddaA1 LYS 166 HE2 0.04 0.02 -0.13 -0.04 2.99 2.87 3ddaA1 LYS 166 HE3 0.02 -0.04 -0.07 -0.04 2.99 2.87 3ddaA1 SER 167 H -0.06 0.27 0.17 -0.55 8.46 8.29 3ddaA1 SER 167 HA -0.06 0.17 0.61 -0.75 4.49 4.45 3ddaA1 SER 167 HB2 0.11 0.10 -0.01 -0.04 3.95 4.10 3ddaA1 SER 167 HB3 0.10 0.09 -0.11 -0.04 3.93 3.97 3ddaA1 PHE 168 H 0.01 0.25 0.15 -0.55 8.34 8.20 3ddaA1 PHE 168 HA 0.03 0.04 0.66 -0.75 4.62 4.60 3ddaA1 PHE 168 HB2 0.07 0.04 0.21 -0.04 3.15 3.43 3ddaA1 PHE 168 HB3 0.03 0.03 0.11 -0.04 3.06 3.19 3ddaA1 PHE 168 HD2 0.04 0.07 0.09 -0.04 7.28 7.44 3ddaA1 PHE 168 HE2 -0.19 0.06 -0.04 -0.04 7.38 7.16 3ddaA1 PHE 168 HZ -0.25 -0.09 -0.28 -0.04 7.32 6.66 3ddaA1 GLY 169 H 0.18 0.09 0.19 -0.55 8.43 8.35 3ddaA1 GLY 169 HA2 0.14 0.07 0.59 -0.51 4.01 4.31 3ddaA1 GLY 169 HA3 0.11 0.03 0.36 -0.51 4.01 4.01 3ddaA1 HIS 170 H 0.17 0.29 0.25 -0.55 8.41 8.57 3ddaA1 HIS 170 HA 0.05 0.18 0.88 -0.75 4.63 4.99 3ddaA1 HIS 170 HB2 0.07 0.08 0.01 -0.04 3.26 3.38 3ddaA1 HIS 170 HB3 0.03 0.11 0.19 -0.04 3.20 3.49 3ddaA1 HIS 170 HD2 0.05 0.07 0.06 -0.04 6.97 7.10 3ddaA1 HIS 170 HE1 0.03 0.10 0.03 -0.04 7.75 7.87 3ddaA1 GLU 171 H -0.73 0.14 0.16 -0.55 8.60 7.63 3ddaA1 GLU 171 HA -0.08 0.12 0.41 -0.75 4.29 4.00 3ddaA1 GLU 171 HB2 -0.18 0.00 0.03 -0.04 2.09 1.90 3ddaA1 GLU 171 HB3 -0.10 0.04 0.09 -0.04 1.99 1.98 3ddaA1 GLU 171 HG2 -0.51 -0.06 0.16 -0.04 2.34 1.89 3ddaA1 GLU 171 HG3 -0.18 0.03 0.06 -0.04 2.34 2.21 3ddaA1 VAL 172 H 0.12 -0.09 -0.07 -0.55 8.24 7.66 3ddaA1 VAL 172 HA 0.06 0.29 1.00 -0.75 4.13 4.72 3ddaA1 VAL 172 HB 0.17 0.02 -0.05 -0.04 2.12 2.22 3ddaA1 VAL 172 HG13 0.05 0.01 0.03 -0.04 0.97 1.01 3ddaA1 VAL 172 HG23 0.04 -0.00 -0.11 -0.04 0.95 0.84 3ddaA1 LEU 173 H 0.49 -0.11 -0.02 -0.55 8.37 8.18 3ddaA1 LEU 173 HA -0.01 0.23 0.80 -0.75 4.35 4.61 3ddaA1 LEU 173 HB2 -0.14 -0.06 0.05 -0.04 1.64 1.45 3ddaA1 LEU 173 HB3 -0.26 0.05 -0.07 -0.04 1.64 1.31 3ddaA1 LEU 173 HG -0.03 -0.14 -0.05 -0.04 1.64 1.38 3ddaA1 LEU 173 HD13 -0.42 0.04 -0.00 -0.04 0.93 0.51 3ddaA1 LEU 173 HD23 -0.22 0.04 -0.07 -0.04 0.89 0.60 3ddaA1 ASN 174 H -0.02 0.26 0.03 -0.55 8.53 8.25 3ddaA1 ASN 174 HA 0.07 0.15 0.68 -0.75 4.76 4.91 3ddaA1 ASN 174 HB2 0.07 0.06 0.14 -0.04 2.88 3.10 3ddaA1 ASN 174 HB3 0.10 -0.05 0.08 -0.04 2.79 2.88 3ddaA1 ASN 174 HD21 0.06 0.02 -0.03 -0.04 7.03 7.04 3ddaA1 ASN 174 HD22 0.09 0.01 -0.00 -0.04 7.74 7.80 3ddaA1 LEU 175 H 0.08 0.32 -0.20 -0.55 8.37 8.02 3ddaA1 LEU 175 HA 0.04 0.02 0.26 -0.75 4.35 3.92 3ddaA1 LEU 175 HB2 0.13 0.03 -0.06 -0.04 1.64 1.70 3ddaA1 LEU 175 HB3 0.16 0.23 -0.24 -0.04 1.64 1.75 3ddaA1 LEU 175 HG 0.10 -0.05 -0.06 -0.04 1.64 1.60 3ddaA1 LEU 175 HD13 0.16 0.07 -0.06 -0.04 0.93 1.06 3ddaA1 LEU 175 HD23 0.05 0.01 -0.07 -0.04 0.89 0.84 3ddaA1 THR 176 H 0.12 0.08 -0.29 -0.55 8.28 7.63 3ddaA1 THR 176 HA 0.16 0.36 0.74 -0.75 4.39 4.90 3ddaA1 THR 176 HB 0.13 -0.02 0.12 -0.04 4.32 4.50 3ddaA1 THR 176 HG23 0.11 0.02 -0.10 -0.04 1.22 1.22 3ddaA1 ARG 177 H 0.15 0.38 -0.30 -0.55 8.46 8.13 3ddaA1 ARG 177 HA 0.32 0.30 0.70 -0.75 4.34 4.90 3ddaA1 ARG 177 HB2 0.21 -0.06 0.00 -0.04 1.90 2.02 3ddaA1 ARG 177 HB3 0.38 0.00 0.14 -0.04 1.80 2.28 3ddaA1 ARG 177 HG2 0.18 0.30 -0.40 -0.04 1.67 1.71 3ddaA1 ARG 177 HG3 0.14 -0.17 -0.38 -0.04 1.67 1.22 3ddaA1 ARG 177 HD2 0.16 -0.05 -0.03 -0.04 3.22 3.25 3ddaA1 ARG 177 HD3 0.10 -0.05 -0.29 -0.04 3.22 2.94 3ddaA1 ASN 178 H 0.15 0.07 0.02 -0.55 8.53 8.23 3ddaA1 ASN 178 HA 0.10 0.24 1.02 -0.75 4.76 5.37 3ddaA1 ASN 178 HB2 -0.14 0.01 0.18 -0.04 2.88 2.89 3ddaA1 ASN 178 HB3 -0.04 -0.05 -0.01 -0.04 2.79 2.65 3ddaA1 ASN 178 HD21 -1.52 0.02 -0.08 -0.04 7.03 5.41 3ddaA1 ASN 178 HD22 -0.60 0.01 -0.02 -0.04 7.74 7.08 3ddaA1 GLY 179 H 0.29 0.48 0.01 -0.55 8.43 8.66 3ddaA1 GLY 179 HA2 0.42 0.33 0.29 -0.51 4.01 4.54 3ddaA1 GLY 179 HA3 0.19 0.04 0.42 -0.51 4.01 4.16 3ddaA1 TYR 180 H 0.32 -0.08 -0.56 -0.55 8.29 7.41 3ddaA1 TYR 180 HA 0.04 0.05 0.43 -0.75 4.56 4.32 3ddaA1 TYR 180 HB2 0.09 -0.14 0.12 -0.04 3.06 3.08 3ddaA1 TYR 180 HB3 0.14 0.13 0.01 -0.04 2.98 3.22 3ddaA1 TYR 180 HD2 -0.03 0.04 -0.09 -0.04 7.15 7.02 3ddaA1 TYR 180 HE2 -0.07 0.05 -0.00 -0.04 6.85 6.79 3ddaA1 GLY 181 H 0.25 0.37 0.09 -0.55 8.43 8.60 3ddaA1 GLY 181 HA2 0.18 0.28 0.43 -0.51 4.01 4.39 3ddaA1 GLY 181 HA3 0.15 0.57 0.64 -0.51 4.01 4.87 3ddaA1 SER 182 H 0.14 0.37 0.13 -0.55 8.46 8.55 3ddaA1 SER 182 HA 0.16 0.08 0.65 -0.75 4.49 4.62 3ddaA1 SER 182 HB2 0.17 0.05 0.04 -0.04 3.95 4.18 3ddaA1 SER 182 HB3 0.16 -0.05 -0.17 -0.04 3.93 3.82 3ddaA1 THR 183 H 0.16 0.06 0.19 -0.55 8.28 8.14 3ddaA1 THR 183 HA 0.08 0.24 0.55 -0.75 4.39 4.50 3ddaA1 THR 183 HB 0.23 -0.04 0.16 -0.04 4.32 4.63 3ddaA1 THR 183 HG23 -0.12 -0.04 -0.45 -0.04 1.22 0.57 3ddaA1 GLN 184 H 0.03 0.66 0.38 -0.55 8.47 8.99 3ddaA1 GLN 184 HA 0.12 0.18 0.95 -0.75 4.36 4.85 3ddaA1 GLN 184 HB2 0.06 0.03 0.24 -0.04 2.15 2.44 3ddaA1 GLN 184 HB3 0.08 -0.12 -0.01 -0.04 2.02 1.93 3ddaA1 GLN 184 HG2 0.10 0.29 0.06 -0.04 2.40 2.80 3ddaA1 GLN 184 HG3 0.09 -0.06 0.09 -0.04 2.39 2.48 3ddaA1 GLN 184 HE21 0.11 -0.16 -0.24 -0.04 6.97 6.64 3ddaA1 GLN 184 HE22 0.12 0.44 -0.26 -0.04 7.69 7.95 3ddaA1 TYR 185 H 0.23 0.87 0.39 -0.55 8.29 9.23 3ddaA1 TYR 185 HA 0.09 0.20 0.93 -0.75 4.56 5.02 3ddaA1 TYR 185 HB2 -0.05 0.04 0.18 -0.04 3.06 3.18 3ddaA1 TYR 185 HB3 0.05 -0.05 -0.04 -0.04 2.98 2.89 3ddaA1 TYR 185 HD2 -0.00 0.07 -0.12 -0.04 7.15 7.06 3ddaA1 TYR 185 HE2 0.13 0.02 -0.15 -0.04 6.85 6.82 3ddaA1 ILE 186 H 0.13 0.77 0.35 -0.55 8.25 8.95 3ddaA1 ILE 186 HA 0.15 0.20 0.96 -0.75 4.18 4.73 3ddaA1 ILE 186 HB 0.10 -0.03 0.17 -0.04 1.89 2.09 3ddaA1 ILE 186 HG12 0.09 -0.03 -0.17 -0.04 1.49 1.34 3ddaA1 ILE 186 HG13 0.08 0.05 -0.15 -0.04 1.21 1.15 3ddaA1 ILE 186 HG23 0.09 -0.02 -0.29 -0.04 0.93 0.66 3ddaA1 ILE 186 HD13 0.01 -0.01 -0.20 -0.04 0.88 0.63 3ddaA1 ARG 187 H 0.17 0.64 0.37 -0.55 8.46 9.09 3ddaA1 ARG 187 HA 0.20 0.26 0.50 -0.75 4.34 4.55 3ddaA1 ARG 187 HB2 0.19 -0.08 0.32 -0.04 1.90 2.30 3ddaA1 ARG 187 HB3 0.21 -0.03 0.02 -0.04 1.80 1.95 3ddaA1 ARG 187 HG2 0.14 0.10 -0.01 -0.04 1.67 1.86 3ddaA1 ARG 187 HG3 0.14 0.01 0.01 -0.04 1.67 1.79 3ddaA1 ARG 187 HD2 0.10 0.03 0.02 -0.04 3.22 3.33 3ddaA1 ARG 187 HD3 0.11 -0.09 0.08 -0.04 3.22 3.28 3ddaA1 PHE 188 H 0.21 0.76 0.34 -0.55 8.34 9.09 3ddaA1 PHE 188 HA -1.05 0.04 0.62 -0.75 4.62 3.47 3ddaA1 PHE 188 HB2 -0.18 0.04 -0.35 -0.04 3.15 2.62 3ddaA1 PHE 188 HB3 -0.07 0.04 -0.15 -0.04 3.06 2.85 3ddaA1 PHE 188 HD2 -0.31 0.02 -0.19 -0.04 7.28 6.76 3ddaA1 PHE 188 HE2 -0.07 -0.06 -0.18 -0.04 7.38 7.03 3ddaA1 PHE 188 HZ -0.08 -0.02 -0.09 -0.04 7.32 7.08 3ddaA1 SER 189 H -2.12 0.25 0.13 -0.55 8.46 6.17 3ddaA1 SER 189 HA -0.08 0.23 0.83 -0.75 4.49 4.71 3ddaA1 SER 189 HB2 0.31 0.13 -0.03 -0.04 3.95 4.31 3ddaA1 SER 189 HB3 0.24 0.05 0.06 -0.04 3.93 4.24 3ddaA1 PRO 190 HA -0.17 0.19 0.66 -0.51 4.44 4.61 3ddaA1 PRO 190 HB2 -0.12 -0.01 -0.00 -0.04 2.28 2.10 3ddaA1 PRO 190 HB3 0.04 0.06 -0.13 -0.04 2.02 1.95 3ddaA1 PRO 190 HG2 -0.13 0.02 -0.08 -0.04 2.03 1.80 3ddaA1 PRO 190 HG3 -0.32 0.10 0.04 -0.04 2.03 1.81 3ddaA1 PRO 190 HD2 -0.11 0.09 0.21 -0.04 3.68 3.82 3ddaA1 PRO 190 HD3 -0.50 0.21 0.02 -0.04 3.65 3.34 3ddaA1 ASP 191 H -0.00 0.06 -0.24 -0.55 8.40 7.67 3ddaA1 ASP 191 HA -0.18 0.19 0.64 -0.75 4.63 4.52 3ddaA1 ASP 191 HB2 -0.16 0.01 0.04 -0.04 2.71 2.55 3ddaA1 ASP 191 HB3 -0.36 0.03 0.18 -0.04 2.70 2.51 3ddaA1 PHE 192 H 0.05 0.28 -0.28 -0.55 8.34 7.84 3ddaA1 PHE 192 HA -0.11 0.27 0.96 -0.75 4.62 4.99 3ddaA1 PHE 192 HB2 -0.10 -0.03 -0.08 -0.04 3.15 2.90 3ddaA1 PHE 192 HB3 -0.32 0.05 0.07 -0.04 3.06 2.81 3ddaA1 PHE 192 HD2 -0.22 -0.02 -0.18 -0.04 7.28 6.82 3ddaA1 PHE 192 HE2 -0.91 -0.02 -0.09 -0.04 7.38 6.33 3ddaA1 PHE 192 HZ -0.39 -0.05 -0.06 -0.04 7.32 6.78 3ddaA1 THR 193 H -0.06 0.54 0.33 -0.55 8.28 8.54 3ddaA1 THR 193 HA -0.24 0.14 0.51 -0.75 4.39 4.05 3ddaA1 THR 193 HB 0.18 0.06 -0.11 -0.04 4.32 4.41 3ddaA1 THR 193 HG23 0.25 0.00 -0.20 -0.04 1.22 1.23 3ddaA1 PHE 194 H 0.27 0.17 0.23 -0.55 8.34 8.46 3ddaA1 PHE 194 HA 0.22 0.30 1.22 -0.75 4.62 5.59 3ddaA1 PHE 194 HB2 0.17 -0.06 0.09 -0.04 3.15 3.30 3ddaA1 PHE 194 HB3 0.16 0.05 0.15 -0.04 3.06 3.39 3ddaA1 PHE 194 HD2 0.13 0.00 -0.02 -0.04 7.28 7.36 3ddaA1 PHE 194 HE2 -0.04 0.01 -0.08 -0.04 7.38 7.23 3ddaA1 PHE 194 HZ -0.59 0.03 -0.07 -0.04 7.32 6.65 3ddaA1 GLY 195 H 0.29 0.50 0.37 -0.55 8.43 9.05 3ddaA1 GLY 195 HA2 0.27 0.39 0.87 -0.51 4.01 5.02 3ddaA1 GLY 195 HA3 0.34 0.05 0.38 -0.51 4.01 4.27 3ddaA1 PHE 196 H -0.12 0.69 0.31 -0.55 8.34 8.66 3ddaA1 PHE 196 HA 0.13 0.19 0.63 -0.75 4.62 4.81 3ddaA1 PHE 196 HB2 0.09 -0.03 0.08 -0.04 3.15 3.25 3ddaA1 PHE 196 HB3 0.13 0.09 -0.17 -0.04 3.06 3.06 3ddaA1 PHE 196 HD2 0.10 0.11 -0.36 -0.04 7.28 7.09 3ddaA1 PHE 196 HE2 -0.01 0.09 -0.54 -0.04 7.38 6.88 3ddaA1 PHE 196 HZ -0.12 0.01 -0.61 -0.04 7.32 6.55 3ddaA1 GLU 197 H 0.29 0.27 0.15 -0.55 8.60 8.77 3ddaA1 GLU 197 HA 0.06 0.05 1.05 -0.75 4.29 4.69 3ddaA1 GLU 197 HB2 0.12 0.10 0.03 -0.04 2.09 2.31 3ddaA1 GLU 197 HB3 0.09 -0.10 0.02 -0.04 1.99 1.96 3ddaA1 GLU 197 HG2 0.09 0.02 -0.22 -0.04 2.34 2.18 3ddaA1 GLU 197 HG3 0.07 0.24 -0.11 -0.04 2.34 2.49 3ddaA1 GLU 198 H 0.13 0.11 0.16 -0.55 8.60 8.46 3ddaA1 GLU 198 HA 0.08 0.15 0.35 -0.75 4.29 4.12 3ddaA1 GLU 198 HB2 -0.03 0.07 0.06 -0.04 2.09 2.14 3ddaA1 GLU 198 HB3 -0.04 0.03 0.08 -0.04 1.99 2.02 3ddaA1 GLU 198 HG2 0.09 -0.03 -0.08 -0.04 2.34 2.28 3ddaA1 GLU 198 HG3 0.13 0.08 -0.02 -0.04 2.34 2.48 3ddaA1 SER 199 H 0.09 0.02 -0.16 -0.55 8.46 7.86 3ddaA1 SER 199 HA 0.06 0.22 0.83 -0.75 4.49 4.85 3ddaA1 SER 199 HB2 0.06 -0.04 0.11 -0.04 3.95 4.04 3ddaA1 SER 199 HB3 0.05 -0.04 0.02 -0.04 3.93 3.92 3ddaA1 LEU 200 H 0.06 0.26 0.16 -0.55 8.37 8.30 3ddaA1 LEU 200 HA 0.07 0.10 0.37 -0.75 4.35 4.14 3ddaA1 LEU 200 HB2 0.06 0.08 0.14 -0.04 1.64 1.88 3ddaA1 LEU 200 HB3 0.05 -0.01 0.12 -0.04 1.64 1.75 3ddaA1 LEU 200 HG 0.05 0.01 -0.17 -0.04 1.64 1.50 3ddaA1 LEU 200 HD13 0.05 0.00 -0.00 -0.04 0.93 0.94 3ddaA1 LEU 200 HD23 0.05 0.02 -0.02 -0.04 0.89 0.90 3ddaA1 GLU 201 H 0.05 0.10 -0.13 -0.55 8.60 8.08 3ddaA1 GLU 201 HA 0.06 0.14 0.37 -0.75 4.29 4.10 3ddaA1 GLU 201 HB2 0.04 -0.05 0.01 -0.04 2.09 2.05 3ddaA1 GLU 201 HB3 0.05 0.06 -0.01 -0.04 1.99 2.05 3ddaA1 GLU 201 HG2 0.05 0.05 0.02 -0.04 2.34 2.42 3ddaA1 GLU 201 HG3 0.04 -0.05 0.03 -0.04 2.34 2.33 3ddaA1 VAL 202 H 0.06 0.12 -0.55 -0.55 8.24 7.32 3ddaA1 VAL 202 HA 0.02 0.15 0.66 -0.75 4.13 4.21 3ddaA1 VAL 202 HB 0.06 0.01 0.09 -0.04 2.12 2.24 3ddaA1 VAL 202 HG13 0.04 -0.00 -0.23 -0.04 0.97 0.73 3ddaA1 VAL 202 HG23 0.03 -0.01 -0.06 -0.04 0.95 0.86 3ddaA1 ASP 203 H 0.08 0.55 0.10 -0.55 8.40 8.58 3ddaA1 ASP 203 HA 0.11 0.07 0.42 -0.75 4.63 4.48 3ddaA1 ASP 203 HB2 0.14 0.16 0.13 -0.04 2.71 3.10 3ddaA1 ASP 203 HB3 0.09 0.02 0.08 -0.04 2.70 2.85 3ddaA1 THR 204 H 0.08 0.41 -0.30 -0.55 8.28 7.92 3ddaA1 THR 204 HA 0.15 0.05 0.73 -0.75 4.39 4.56 3ddaA1 THR 204 HB 0.09 -0.01 0.20 -0.04 4.32 4.56 3ddaA1 THR 204 HG23 0.02 -0.00 -0.02 -0.04 1.22 1.17 3ddaA1 ASN 205 H 0.04 0.50 -0.55 -0.55 8.53 7.98 3ddaA1 ASN 205 HA -0.40 0.12 0.89 -0.75 4.76 4.61 3ddaA1 ASN 205 HB2 -0.05 0.22 0.10 -0.04 2.88 3.11 3ddaA1 ASN 205 HB3 -0.11 0.03 0.22 -0.04 2.79 2.88 3ddaA1 ASN 205 HD21 -0.01 -0.02 0.02 -0.04 7.03 6.98 3ddaA1 ASN 205 HD22 0.04 0.05 0.04 -0.04 7.74 7.83 3ddaA1 PRO 206 HA -0.85 0.21 0.49 -0.51 4.44 3.78 3ddaA1 PRO 206 HB2 -0.83 -0.03 0.05 -0.04 2.28 1.44 3ddaA1 PRO 206 HB3 -2.60 0.06 0.05 -0.04 2.02 -0.52 3ddaA1 PRO 206 HG2 -0.75 0.03 0.01 -0.04 2.03 1.27 3ddaA1 PRO 206 HG3 -0.82 0.05 0.04 -0.04 2.03 1.26 3ddaA1 PRO 206 HD2 -1.83 0.05 0.24 -0.04 3.68 2.10 3ddaA1 PRO 206 HD3 -1.27 0.17 0.13 -0.04 3.65 2.64 3ddaA1 LEU 207 H -0.40 0.05 -0.28 -0.55 8.37 7.19 3ddaA1 LEU 207 HA -0.08 0.16 0.89 -0.75 4.35 4.57 3ddaA1 LEU 207 HB2 -0.13 -0.02 -0.01 -0.04 1.64 1.44 3ddaA1 LEU 207 HB3 -0.06 0.03 0.12 -0.04 1.64 1.69 3ddaA1 LEU 207 HG -0.26 -0.08 -0.08 -0.04 1.64 1.18 3ddaA1 LEU 207 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.87 3ddaA1 LEU 207 HD23 -0.05 0.03 -0.09 -0.04 0.89 0.74 3ddaA1 LEU 208 H -0.13 0.30 -0.15 -0.55 8.37 7.85 3ddaA1 LEU 208 HA -0.02 0.21 1.07 -0.75 4.35 4.85 3ddaA1 LEU 208 HB2 -0.04 0.10 0.11 -0.04 1.64 1.77 3ddaA1 LEU 208 HB3 -0.01 -0.09 0.01 -0.04 1.64 1.51 3ddaA1 LEU 208 HG -0.07 -0.11 -0.24 -0.04 1.64 1.18 3ddaA1 LEU 208 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 3ddaA1 LEU 208 HD23 -0.01 0.05 -0.08 -0.04 0.89 0.81 3ddaA1 GLY 209 H 0.00 0.09 0.08 -0.55 8.43 8.06 3ddaA1 GLY 209 HA2 0.02 -0.09 0.39 -0.51 4.01 3.82 3ddaA1 GLY 209 HA3 0.03 0.10 0.52 -0.51 4.01 4.16 3ddaA1 ALA 210 H 0.01 0.01 0.11 -0.55 8.40 7.98 3ddaA1 ALA 210 HA -0.00 0.31 0.82 -0.75 4.34 4.71 3ddaA1 ALA 210 HB3 -0.02 0.02 -0.01 -0.04 1.41 1.35 3ddaA1 GLY 211 H 0.03 -0.11 -0.09 -0.55 8.43 7.71 3ddaA1 GLY 211 HA2 0.06 0.00 0.06 -0.51 4.01 3.62 3ddaA1 GLY 211 HA3 0.09 0.17 0.56 -0.51 4.01 4.32 3ddaA1 LYS 212 H -0.05 -0.05 0.12 -0.55 8.42 7.89 3ddaA1 LYS 212 HA -0.20 0.12 0.37 -0.75 4.32 3.86 3ddaA1 LYS 212 HB2 -0.11 -0.04 0.13 -0.04 1.87 1.80 3ddaA1 LYS 212 HB3 -0.09 -0.07 0.20 -0.04 1.79 1.78 3ddaA1 LYS 212 HG2 -0.98 0.04 -0.19 -0.04 1.46 0.29 3ddaA1 LYS 212 HG3 -0.38 -0.02 0.06 -0.04 1.46 1.08 3ddaA1 LYS 212 HD2 -0.10 0.01 0.03 -0.04 1.69 1.58 3ddaA1 LYS 212 HD3 -0.01 -0.05 0.02 -0.04 1.68 1.60 3ddaA1 LYS 212 HE2 -0.33 0.03 -0.01 -0.04 2.99 2.64 3ddaA1 LYS 212 HE3 -0.23 -0.03 0.00 -0.04 2.99 2.69 3ddaA1 PHE 213 H -0.25 0.31 0.10 -0.55 8.34 7.95 3ddaA1 PHE 213 HA -0.41 0.33 1.01 -0.75 4.62 4.79 3ddaA1 PHE 213 HB2 -1.29 -0.07 -0.06 -0.04 3.15 1.69 3ddaA1 PHE 213 HB3 -0.69 0.11 -0.14 -0.04 3.06 2.30 3ddaA1 PHE 213 HD2 -0.18 -0.05 -0.13 -0.04 7.28 6.88 3ddaA1 PHE 213 HE2 0.02 0.07 -0.04 -0.04 7.38 7.39 3ddaA1 PHE 213 HZ 0.04 0.04 -0.03 -0.04 7.32 7.33 3ddaA1 ALA 214 H -0.27 0.66 0.30 -0.55 8.40 8.55 3ddaA1 ALA 214 HA -0.01 0.17 0.85 -0.75 4.34 4.60 3ddaA1 ALA 214 HB3 -0.64 0.01 -0.04 -0.04 1.41 0.71 3ddaA1 THR 215 H 0.38 0.66 0.29 -0.55 8.28 9.05 3ddaA1 THR 215 HA 0.40 0.05 0.48 -0.75 4.39 4.57 3ddaA1 THR 215 HB 0.39 -0.12 0.17 -0.04 4.32 4.72 3ddaA1 THR 215 HG23 0.22 0.01 -0.14 -0.04 1.22 1.27 3ddaA1 ASP 216 H 0.25 0.15 0.21 -0.55 8.40 8.46 3ddaA1 ASP 216 HA 0.44 0.21 0.59 -0.75 4.63 5.11 3ddaA1 ASP 216 HB2 0.23 0.11 0.17 -0.04 2.71 3.17 3ddaA1 ASP 216 HB3 0.10 -0.10 0.19 -0.04 2.70 2.85 3ddaA1 PRO 217 HA 0.27 0.02 0.42 -0.51 4.44 4.64 3ddaA1 PRO 217 HB2 0.14 0.02 0.02 -0.04 2.28 2.43 3ddaA1 PRO 217 HB3 0.16 0.18 0.15 -0.04 2.02 2.46 3ddaA1 PRO 217 HG2 -0.24 -0.02 0.03 -0.04 2.03 1.76 3ddaA1 PRO 217 HG3 -0.19 0.13 0.04 -0.04 2.03 1.97 3ddaA1 PRO 217 HD2 0.22 0.04 0.24 -0.04 3.68 4.14 3ddaA1 PRO 217 HD3 0.34 0.29 0.21 -0.04 3.65 4.45 3ddaA1 ALA 218 H -0.01 0.11 -0.45 -0.55 8.40 7.50 3ddaA1 ALA 218 HA -0.17 0.11 0.43 -0.75 4.34 3.96 3ddaA1 ALA 218 HB3 -0.49 0.03 -0.01 -0.04 1.41 0.91 3ddaA1 VAL 219 H -0.01 0.35 -0.17 -0.55 8.24 7.87 3ddaA1 VAL 219 HA 0.13 0.09 0.43 -0.75 4.13 4.04 3ddaA1 VAL 219 HB 0.14 0.10 0.11 -0.04 2.12 2.42 3ddaA1 VAL 219 HG13 0.14 -0.00 -0.12 -0.04 0.97 0.95 3ddaA1 VAL 219 HG23 0.24 -0.00 -0.05 -0.04 0.95 1.10 3ddaA1 THR 220 H 0.16 0.25 -0.19 -0.55 8.28 7.95 3ddaA1 THR 220 HA 0.18 0.03 0.36 -0.75 4.39 4.20 3ddaA1 THR 220 HB 0.46 0.14 0.11 -0.04 4.32 4.99 3ddaA1 THR 220 HG23 0.60 0.01 -0.06 -0.04 1.22 1.73 3ddaA1 LEU 221 H -0.05 0.58 -0.18 -0.55 8.37 8.17 3ddaA1 LEU 221 HA -0.55 0.04 0.41 -0.75 4.35 3.50 3ddaA1 LEU 221 HB2 -1.05 0.01 0.03 -0.04 1.64 0.60 3ddaA1 LEU 221 HB3 -0.45 0.07 0.07 -0.04 1.64 1.29 3ddaA1 LEU 221 HG -0.67 0.00 -0.28 -0.04 1.64 0.66 3ddaA1 LEU 221 HD13 -0.91 -0.02 -0.05 -0.04 0.93 -0.09 3ddaA1 LEU 221 HD23 -0.81 -0.00 -0.14 -0.04 0.89 -0.10 3ddaA1 ALA 222 H -0.24 0.52 -0.26 -0.55 8.40 7.88 3ddaA1 ALA 222 HA -0.49 0.02 0.32 -0.75 4.34 3.43 3ddaA1 ALA 222 HB3 -0.83 0.03 0.07 -0.04 1.41 0.64 3ddaA1 HIS 223 H 0.02 0.53 -0.32 -0.55 8.41 8.10 3ddaA1 HIS 223 HA -0.11 0.01 0.34 -0.75 4.63 4.12 3ddaA1 HIS 223 HB2 0.05 -0.02 0.08 -0.04 3.26 3.33 3ddaA1 HIS 223 HB3 0.07 0.24 0.15 -0.04 3.20 3.61 3ddaA1 HIS 223 HD2 0.23 0.02 -0.32 -0.04 6.97 6.86 3ddaA1 HIS 223 HE1 0.08 -0.04 -0.04 -0.04 7.75 7.72 3ddaA1 GLU 224 H 0.09 0.44 -0.18 -0.55 8.60 8.40 3ddaA1 GLU 224 HA 0.26 -0.02 0.44 -0.75 4.29 4.22 3ddaA1 GLU 224 HB2 -0.04 0.14 0.07 -0.04 2.09 2.22 3ddaA1 GLU 224 HB3 0.10 -0.06 -0.06 -0.04 1.99 1.93 3ddaA1 GLU 224 HG2 0.26 0.15 0.02 -0.04 2.34 2.73 3ddaA1 GLU 224 HG3 0.23 0.04 -0.09 -0.04 2.34 2.47 3ddaA1 LEU 225 H -0.17 0.57 -0.20 -0.55 8.37 8.02 3ddaA1 LEU 225 HA -0.08 0.01 0.39 -0.75 4.35 3.91 3ddaA1 LEU 225 HB2 -0.28 0.09 0.07 -0.04 1.64 1.48 3ddaA1 LEU 225 HB3 -0.18 -0.01 -0.06 -0.04 1.64 1.35 3ddaA1 LEU 225 HG -0.33 0.13 -0.08 -0.04 1.64 1.31 3ddaA1 LEU 225 HD13 -0.51 -0.02 -0.14 -0.04 0.93 0.22 3ddaA1 LEU 225 HD23 -0.09 -0.01 -0.09 -0.04 0.89 0.66 3ddaA1 ILE 226 H -0.21 0.49 -0.34 -0.55 8.25 7.64 3ddaA1 ILE 226 HA -0.20 0.06 0.45 -0.75 4.18 3.73 3ddaA1 ILE 226 HB -0.41 0.12 0.17 -0.04 1.89 1.73 3ddaA1 ILE 226 HG12 -0.15 0.36 -0.06 -0.04 1.49 1.59 3ddaA1 ILE 226 HG13 -0.04 -0.12 -0.29 -0.04 1.21 0.73 3ddaA1 ILE 226 HG23 -0.33 0.01 -0.03 -0.04 0.93 0.54 3ddaA1 ILE 226 HD13 0.13 0.01 -0.16 -0.04 0.88 0.81 3ddaA1 HIS 227 H -0.25 0.41 -0.08 -0.55 8.41 7.94 3ddaA1 HIS 227 HA -0.23 0.02 0.44 -0.75 4.63 4.10 3ddaA1 HIS 227 HB2 -0.02 0.15 0.20 -0.04 3.26 3.55 3ddaA1 HIS 227 HB3 0.02 -0.07 -0.01 -0.04 3.20 3.10 3ddaA1 HIS 227 HD2 0.15 -0.02 -0.05 -0.04 6.97 7.00 3ddaA1 HIS 227 HE1 -0.01 -0.06 -0.22 -0.04 7.75 7.41 3ddaA1 ALA 228 H 0.02 0.62 -0.17 -0.55 8.40 8.32 3ddaA1 ALA 228 HA 0.09 -0.05 0.37 -0.75 4.34 3.99 3ddaA1 ALA 228 HB3 0.04 0.04 0.07 -0.04 1.41 1.52 3ddaA1 GLY 229 H -0.05 0.50 -0.31 -0.55 8.43 8.02 3ddaA1 GLY 229 HA2 0.19 0.05 0.40 -0.51 4.01 4.15 3ddaA1 GLY 229 HA3 0.06 0.08 0.30 -0.51 4.01 3.94 3ddaA1 HIS 230 H -0.13 0.48 -0.14 -0.55 8.41 8.08 3ddaA1 HIS 230 HA 0.07 0.05 0.31 -0.75 4.63 4.31 3ddaA1 HIS 230 HB2 0.08 0.09 0.16 -0.04 3.26 3.55 3ddaA1 HIS 230 HB3 0.01 -0.12 -0.17 -0.04 3.20 2.88 3ddaA1 HIS 230 HD2 -0.05 -0.06 -0.12 -0.04 6.97 6.70 3ddaA1 HIS 230 HE1 -0.11 -0.09 -0.06 -0.04 7.75 7.44 3ddaA1 ARG 231 H 0.18 0.63 -0.10 -0.55 8.46 8.61 3ddaA1 ARG 231 HA 0.17 -0.04 0.52 -0.75 4.34 4.23 3ddaA1 ARG 231 HB2 0.12 0.13 0.11 -0.04 1.90 2.23 3ddaA1 ARG 231 HB3 0.12 -0.07 0.01 -0.04 1.80 1.82 3ddaA1 ARG 231 HG2 0.11 -0.10 -0.00 -0.04 1.67 1.63 3ddaA1 ARG 231 HG3 0.15 0.08 0.05 -0.04 1.67 1.90 3ddaA1 ARG 231 HD2 0.05 -0.07 -0.08 -0.04 3.22 3.08 3ddaA1 ARG 231 HD3 0.09 0.02 -0.20 -0.04 3.22 3.09 3ddaA1 LEU 232 H 0.19 0.66 -0.12 -0.55 8.37 8.55 3ddaA1 LEU 232 HA 0.11 -0.08 0.58 -0.75 4.35 4.20 3ddaA1 LEU 232 HB2 0.19 0.04 0.20 -0.04 1.64 2.03 3ddaA1 LEU 232 HB3 -0.01 0.17 0.09 -0.04 1.64 1.85 3ddaA1 LEU 232 HG 0.10 -0.06 0.13 -0.04 1.64 1.77 3ddaA1 LEU 232 HD13 0.10 -0.01 -0.05 -0.04 0.93 0.93 3ddaA1 LEU 232 HD23 0.08 0.07 0.12 -0.04 0.89 1.12 3ddaA1 TYR 233 H 0.37 0.34 -0.35 -0.55 8.29 8.10 3ddaA1 TYR 233 HA 0.19 0.25 0.61 -0.75 4.56 4.86 3ddaA1 TYR 233 HB2 0.20 0.06 0.06 -0.04 3.06 3.33 3ddaA1 TYR 233 HB3 0.37 -0.10 0.06 -0.04 2.98 3.27 3ddaA1 TYR 233 HD2 0.16 0.10 -0.01 -0.04 7.15 7.36 3ddaA1 TYR 233 HE2 0.01 0.20 -0.07 -0.04 6.85 6.95 3ddaA1 GLY 234 H 0.23 0.26 -0.63 -0.55 8.43 7.75 3ddaA1 GLY 234 HA2 0.21 0.01 0.15 -0.51 4.01 3.87 3ddaA1 GLY 234 HA3 0.27 -0.26 0.11 -0.51 4.01 3.61 3ddaA1 ILE 235 H 0.15 0.62 -0.11 -0.55 8.25 8.36 3ddaA1 ILE 235 HA -0.72 0.17 0.92 -0.75 4.18 3.80 3ddaA1 ILE 235 HB -0.49 -0.11 0.10 -0.04 1.89 1.36 3ddaA1 ILE 235 HG12 0.16 0.13 -0.08 -0.04 1.49 1.67 3ddaA1 ILE 235 HG13 -0.11 -0.08 -0.19 -0.04 1.21 0.78 3ddaA1 ILE 235 HG23 0.26 0.06 -0.22 -0.04 0.93 1.00 3ddaA1 ILE 235 HD13 -0.11 -0.01 -0.08 -0.04 0.88 0.64 3ddaA1 ALA 236 H 0.06 0.48 -0.04 -0.55 8.40 8.36 3ddaA1 ALA 236 HA 0.00 0.00 0.42 -0.75 4.34 4.01 3ddaA1 ALA 236 HB3 0.11 -0.01 -0.07 -0.04 1.41 1.40 3ddaA1 ILE 237 H -0.02 0.06 0.13 -0.55 8.25 7.88 3ddaA1 ILE 237 HA 0.02 0.14 0.60 -0.75 4.18 4.19 3ddaA1 ILE 237 HB -0.05 -0.17 0.06 -0.04 1.89 1.69 3ddaA1 ILE 237 HG12 -0.42 0.07 -0.04 -0.04 1.49 1.06 3ddaA1 ILE 237 HG13 -0.17 0.08 0.03 -0.04 1.21 1.11 3ddaA1 ILE 237 HG23 -0.33 0.03 -0.06 -0.04 0.93 0.53 3ddaA1 ILE 237 HD13 -0.24 -0.01 -0.15 -0.04 0.88 0.44 3ddaA1 ASN 238 H 0.03 0.16 0.14 -0.55 8.53 8.31 3ddaA1 ASN 238 HA 0.06 0.13 0.34 -0.75 4.76 4.53 3ddaA1 ASN 238 HB2 0.04 0.11 0.15 -0.04 2.88 3.15 3ddaA1 ASN 238 HB3 0.05 -0.09 0.13 -0.04 2.79 2.84 3ddaA1 ASN 238 HD21 0.04 0.03 0.00 -0.04 7.03 7.06 3ddaA1 ASN 238 HD22 0.04 0.05 0.03 -0.04 7.74 7.82 3ddaA1 PRO 239 HA 0.01 0.02 0.45 -0.51 4.44 4.41 3ddaA1 PRO 239 HB2 0.01 0.04 0.05 -0.04 2.28 2.33 3ddaA1 PRO 239 HB3 0.01 0.04 0.14 -0.04 2.02 2.17 3ddaA1 PRO 239 HG2 0.02 0.01 0.01 -0.04 2.03 2.03 3ddaA1 PRO 239 HG3 0.02 0.08 0.05 -0.04 2.03 2.14 3ddaA1 PRO 239 HD2 0.04 0.05 0.19 -0.04 3.68 3.92 3ddaA1 PRO 239 HD3 0.04 0.20 0.14 -0.04 3.65 3.99 3ddaA1 ASN 240 H 0.02 0.02 -0.59 -0.55 8.53 7.43 3ddaA1 ASN 240 HA -0.00 0.13 0.45 -0.75 4.76 4.58 3ddaA1 ASN 240 HB2 0.02 0.02 0.06 -0.04 2.88 2.93 3ddaA1 ASN 240 HB3 0.02 -0.00 0.01 -0.04 2.79 2.78 3ddaA1 ASN 240 HD21 0.04 0.00 -0.05 -0.04 7.03 6.98 3ddaA1 ASN 240 HD22 0.03 0.02 -0.03 -0.04 7.74 7.71 3ddaA1 ARG 241 H 0.03 0.53 -0.26 -0.55 8.46 8.20 3ddaA1 ARG 241 HA 0.05 0.08 0.62 -0.75 4.34 4.33 3ddaA1 ARG 241 HB2 0.20 0.06 0.16 -0.04 1.90 2.28 3ddaA1 ARG 241 HB3 0.59 -0.02 0.03 -0.04 1.80 2.35 3ddaA1 ARG 241 HG2 0.13 -0.05 0.01 -0.04 1.67 1.72 3ddaA1 ARG 241 HG3 0.37 -0.01 0.03 -0.04 1.67 2.01 3ddaA1 ARG 241 HD2 0.13 0.06 -0.11 -0.04 3.22 3.27 3ddaA1 ARG 241 HD3 0.13 0.00 -0.05 -0.04 3.22 3.27 3ddaA1 VAL 242 H -0.22 0.26 0.15 -0.55 8.24 7.87 3ddaA1 VAL 242 HA -0.64 0.06 0.97 -0.75 4.13 3.77 3ddaA1 VAL 242 HB -0.14 -0.04 -0.39 -0.04 2.12 1.52 3ddaA1 VAL 242 HG13 -0.09 -0.02 -0.48 -0.04 0.97 0.34 3ddaA1 VAL 242 HG23 -0.09 0.01 -0.22 -0.04 0.95 0.61 3ddaA1 PHE 243 H -0.12 0.83 0.21 -0.55 8.34 8.70 3ddaA1 PHE 243 HA 0.00 0.12 0.75 -0.75 4.62 4.74 3ddaA1 PHE 243 HB2 0.28 0.04 0.01 -0.04 3.15 3.43 3ddaA1 PHE 243 HB3 -0.02 0.04 0.20 -0.04 3.06 3.25 3ddaA1 PHE 243 HD2 -0.09 0.02 -0.01 -0.04 7.28 7.16 3ddaA1 PHE 243 HE2 -0.63 0.02 -0.04 -0.04 7.38 6.68 3ddaA1 PHE 243 HZ -0.40 -0.05 -0.03 -0.04 7.32 6.80 3ddaA1 LYS 244 H 0.05 0.22 0.02 -0.55 8.42 8.17 3ddaA1 LYS 244 HA -0.18 0.14 0.56 -0.75 4.32 4.09 3ddaA1 LYS 244 HB2 -0.03 -0.05 0.17 -0.04 1.87 1.92 3ddaA1 LYS 244 HB3 -0.08 0.08 0.04 -0.04 1.79 1.78 3ddaA1 LYS 244 HG2 -0.05 0.06 -0.06 -0.04 1.46 1.37 3ddaA1 LYS 244 HG3 -0.02 -0.01 -0.06 -0.04 1.46 1.32 3ddaA1 LYS 244 HD2 0.01 -0.04 0.03 -0.04 1.69 1.65 3ddaA1 LYS 244 HD3 -0.02 0.03 0.00 -0.04 1.68 1.65 3ddaA1 LYS 244 HE2 0.00 -0.02 0.00 -0.04 2.99 2.94 3ddaA1 LYS 244 HE3 -0.01 0.04 -0.02 -0.04 2.99 2.96 3ddaA1 VAL 245 H -0.53 0.40 0.15 -0.55 8.24 7.71 3ddaA1 VAL 245 HA -1.84 -0.11 0.25 -0.75 4.13 1.68 3ddaA1 VAL 245 HB -0.12 0.15 0.10 -0.04 2.12 2.21 3ddaA1 VAL 245 HG13 -0.43 -0.06 -0.08 -0.04 0.97 0.36 3ddaA1 VAL 245 HG23 -0.33 0.03 0.08 -0.04 0.95 0.69 3ddaA1 ASN 246 H -0.34 0.09 0.13 -0.55 8.53 7.86 3ddaA1 ASN 246 HA -0.08 0.18 0.77 -0.75 4.76 4.87 3ddaA1 ASN 246 HB2 -0.01 -0.02 0.18 -0.04 2.88 2.99 3ddaA1 ASN 246 HB3 -0.05 0.19 -0.04 -0.04 2.79 2.85 3ddaA1 ASN 246 HD21 0.12 -0.02 0.01 -0.04 7.03 7.09 3ddaA1 ASN 246 HD22 0.06 0.01 0.04 -0.04 7.74 7.80 3ddaA1 THR 247 H -0.14 0.09 -0.00 -0.55 8.28 7.67 3ddaA1 THR 247 HA 0.04 0.26 0.87 -0.75 4.39 4.80 3ddaA1 THR 247 HB 0.10 0.03 0.17 -0.04 4.32 4.58 3ddaA1 THR 247 HG23 0.24 0.00 -0.09 -0.04 1.22 1.33 3ddaA1 ASN 248 H -0.06 0.18 -0.19 -0.55 8.53 7.92 3ddaA1 ASN 248 HA 0.03 0.17 0.70 -0.75 4.76 4.91 3ddaA1 ASN 248 HB2 -0.16 0.15 -0.12 -0.04 2.88 2.71 3ddaA1 ASN 248 HB3 -0.13 -0.07 0.10 -0.04 2.79 2.65 3ddaA1 ASN 248 HD21 0.31 0.42 0.15 -0.04 7.03 7.87 3ddaA1 ASN 248 HD22 -0.03 0.05 0.09 -0.04 7.74 7.80 3ddaA1 ALA 249 H -0.04 0.25 0.08 -0.55 8.40 8.15 3ddaA1 ALA 249 HA -0.07 0.10 0.36 -0.75 4.34 3.97 3ddaA1 ALA 249 HB3 -0.28 0.04 0.08 -0.04 1.41 1.21 3ddaA1 TYR 250 H 0.08 0.10 -0.22 -0.55 8.29 7.70 3ddaA1 TYR 250 HA 0.04 0.13 0.51 -0.75 4.56 4.49 3ddaA1 TYR 250 HB2 0.35 0.06 0.05 -0.04 3.06 3.48 3ddaA1 TYR 250 HB3 -0.06 0.06 0.02 -0.04 2.98 2.96 3ddaA1 TYR 250 HD2 0.01 0.07 0.07 -0.04 7.15 7.25 3ddaA1 TYR 250 HE2 -0.02 0.03 0.02 -0.04 6.85 6.84 3ddaA1 TYR 251 H 0.45 0.09 -0.19 -0.55 8.29 8.08 3ddaA1 TYR 251 HA 0.08 0.10 0.44 -0.75 4.56 4.43 3ddaA1 TYR 251 HB2 -0.04 0.00 0.14 -0.04 3.06 3.11 3ddaA1 TYR 251 HB3 -0.11 0.11 -0.03 -0.04 2.98 2.91 3ddaA1 TYR 251 HD2 -0.07 -0.02 -0.06 -0.04 7.15 6.95 3ddaA1 TYR 251 HE2 -0.71 0.04 -0.18 -0.04 6.85 5.96 3ddaA1 GLU 252 H 0.09 0.38 -0.18 -0.55 8.60 8.35 3ddaA1 GLU 252 HA -0.01 0.13 0.42 -0.75 4.29 4.08 3ddaA1 GLU 252 HB2 -0.02 0.04 0.14 -0.04 2.09 2.21 3ddaA1 GLU 252 HB3 -0.02 0.00 0.02 -0.04 1.99 1.94 3ddaA1 GLU 252 HG2 -0.05 0.19 0.14 -0.04 2.34 2.59 3ddaA1 GLU 252 HG3 -0.02 -0.00 -0.03 -0.04 2.34 2.25 3ddaA1 MET 253 H 0.01 0.48 -0.07 -0.55 8.47 8.33 3ddaA1 MET 253 HA -0.01 0.05 0.44 -0.75 4.52 4.24 3ddaA1 MET 253 HB2 0.00 -0.01 0.11 -0.04 2.15 2.21 3ddaA1 MET 253 HB3 -0.03 -0.05 0.13 -0.04 2.03 2.04 3ddaA1 MET 253 HG2 0.01 0.07 0.31 -0.04 2.63 2.98 3ddaA1 MET 253 HG3 0.06 0.10 -0.02 -0.04 2.56 2.66 3ddaA1 MET 253 HE3 -0.33 -0.03 -0.15 -0.04 2.10 1.54 3ddaA1 SER 254 H 0.02 0.20 -0.70 -0.55 8.46 7.44 3ddaA1 SER 254 HA 0.00 0.16 0.81 -0.75 4.49 4.72 3ddaA1 SER 254 HB2 -0.02 0.01 0.10 -0.04 3.95 4.00 3ddaA1 SER 254 HB3 -0.01 -0.04 0.12 -0.04 3.93 3.96 3ddaA1 GLY 255 H -0.01 0.29 -0.19 -0.55 8.43 7.98 3ddaA1 GLY 255 HA2 -0.03 0.01 0.31 -0.51 4.01 3.80 3ddaA1 GLY 255 HA3 -0.03 -0.01 0.36 -0.51 4.01 3.82 3ddaA1 LEU 256 H -0.05 0.42 -0.14 -0.55 8.37 8.05 3ddaA1 LEU 256 HA -0.08 0.07 0.42 -0.75 4.35 4.01 3ddaA1 LEU 256 HB2 -0.18 -0.13 0.11 -0.04 1.64 1.40 3ddaA1 LEU 256 HB3 -0.24 -0.02 -0.04 -0.04 1.64 1.30 3ddaA1 LEU 256 HG -0.18 0.05 0.01 -0.04 1.64 1.48 3ddaA1 LEU 256 HD13 -0.86 -0.04 -0.01 -0.04 0.93 -0.01 3ddaA1 LEU 256 HD23 -0.13 0.03 -0.02 -0.04 0.89 0.72 3ddaA1 GLU 257 H -0.05 0.22 0.23 -0.55 8.60 8.45 3ddaA1 GLU 257 HA -0.10 0.14 0.99 -0.75 4.29 4.57 3ddaA1 GLU 257 HB2 -0.04 -0.01 0.08 -0.04 2.09 2.08 3ddaA1 GLU 257 HB3 -0.07 -0.06 -0.13 -0.04 1.99 1.69 3ddaA1 GLU 257 HG2 -0.07 -0.02 -0.20 -0.04 2.34 2.01 3ddaA1 GLU 257 HG3 -0.05 0.22 0.02 -0.04 2.34 2.49 3ddaA1 VAL 258 H -0.04 0.48 0.27 -0.55 8.24 8.39 3ddaA1 VAL 258 HA 0.08 0.19 0.95 -0.75 4.13 4.59 3ddaA1 VAL 258 HB 0.15 -0.04 0.13 -0.04 2.12 2.33 3ddaA1 VAL 258 HG13 0.26 0.03 -0.09 -0.04 0.97 1.13 3ddaA1 VAL 258 HG23 0.20 0.01 -0.14 -0.04 0.95 0.98 3ddaA1 SER 259 H 0.05 0.17 0.18 -0.55 8.46 8.31 3ddaA1 SER 259 HA -0.13 0.23 0.48 -0.75 4.49 4.32 3ddaA1 SER 259 HB2 0.00 0.10 0.16 -0.04 3.95 4.17 3ddaA1 SER 259 HB3 0.01 0.15 0.19 -0.04 3.93 4.23 3ddaA1 PHE 260 H -0.11 0.72 0.31 -0.55 8.34 8.70 3ddaA1 PHE 260 HA 0.10 0.05 0.43 -0.75 4.62 4.45 3ddaA1 PHE 260 HB2 0.01 0.07 0.06 -0.04 3.15 3.24 3ddaA1 PHE 260 HB3 0.07 0.01 -0.00 -0.04 3.06 3.10 3ddaA1 PHE 260 HD2 0.21 -0.01 -0.10 -0.04 7.28 7.34 3ddaA1 PHE 260 HE2 0.17 0.01 -0.13 -0.04 7.38 7.39 3ddaA1 PHE 260 HZ 0.14 0.02 -0.07 -0.04 7.32 7.36 3ddaA1 GLU 261 H 0.11 0.18 -0.19 -0.55 8.60 8.15 3ddaA1 GLU 261 HA 0.06 0.11 0.43 -0.75 4.29 4.14 3ddaA1 GLU 261 HB2 0.05 0.12 0.14 -0.04 2.09 2.36 3ddaA1 GLU 261 HB3 0.07 -0.04 0.06 -0.04 1.99 2.03 3ddaA1 GLU 261 HG2 0.08 0.06 0.00 -0.04 2.34 2.44 3ddaA1 GLU 261 HG3 0.24 -0.00 -0.20 -0.04 2.34 2.33 3ddaA1 GLU 262 H 0.07 0.16 -0.33 -0.55 8.60 7.96 3ddaA1 GLU 262 HA 0.07 0.12 0.49 -0.75 4.29 4.22 3ddaA1 GLU 262 HB2 -0.08 0.12 0.09 -0.04 2.09 2.17 3ddaA1 GLU 262 HB3 -0.88 -0.02 -0.03 -0.04 1.99 1.01 3ddaA1 GLU 262 HG2 0.06 -0.05 0.05 -0.04 2.34 2.36 3ddaA1 GLU 262 HG3 0.11 0.02 0.05 -0.04 2.34 2.48 3ddaA1 LEU 263 H 0.10 0.38 -0.14 -0.55 8.37 8.17 3ddaA1 LEU 263 HA 0.13 -0.07 0.35 -0.75 4.35 4.01 3ddaA1 LEU 263 HB2 0.25 0.09 0.08 -0.04 1.64 2.02 3ddaA1 LEU 263 HB3 0.24 0.11 -0.19 -0.04 1.64 1.75 3ddaA1 LEU 263 HG 0.21 0.11 -0.05 -0.04 1.64 1.87 3ddaA1 LEU 263 HD13 0.44 -0.01 -0.07 -0.04 0.93 1.25 3ddaA1 LEU 263 HD23 0.30 -0.02 -0.02 -0.04 0.89 1.11 3ddaA1 ARG 264 H 0.10 0.63 -0.17 -0.55 8.46 8.47 3ddaA1 ARG 264 HA 0.02 -0.01 0.44 -0.75 4.34 4.04 3ddaA1 ARG 264 HB2 -0.01 -0.07 0.09 -0.04 1.90 1.87 3ddaA1 ARG 264 HB3 0.01 0.04 0.18 -0.04 1.80 1.99 3ddaA1 ARG 264 HG2 -0.03 0.12 -0.37 -0.04 1.67 1.35 3ddaA1 ARG 264 HG3 -0.14 -0.00 0.03 -0.04 1.67 1.51 3ddaA1 ARG 264 HD2 -0.24 -0.07 0.04 -0.04 3.22 2.91 3ddaA1 ARG 264 HD3 -0.90 0.09 -0.02 -0.04 3.22 2.35 3ddaA1 THR 265 H 0.02 0.35 -0.23 -0.55 8.28 7.87 3ddaA1 THR 265 HA -0.05 0.20 0.42 -0.75 4.39 4.21 3ddaA1 THR 265 HB -0.29 -0.00 0.19 -0.04 4.32 4.18 3ddaA1 THR 265 HG23 -0.98 -0.03 -0.03 -0.04 1.22 0.14 3ddaA1 PHE 266 H 0.11 0.50 -0.17 -0.55 8.34 8.23 3ddaA1 PHE 266 HA 0.07 -0.06 0.52 -0.75 4.62 4.40 3ddaA1 PHE 266 HB2 0.08 0.02 0.08 -0.04 3.15 3.29 3ddaA1 PHE 266 HB3 0.06 0.08 0.12 -0.04 3.06 3.28 3ddaA1 PHE 266 HD2 0.16 0.16 -0.19 -0.04 7.28 7.37 3ddaA1 PHE 266 HE2 0.06 0.05 -0.22 -0.04 7.38 7.23 3ddaA1 PHE 266 HZ 0.03 0.16 -0.45 -0.04 7.32 7.02 3ddaA1 GLY 267 H 0.14 0.54 -0.12 -0.55 8.43 8.44 3ddaA1 GLY 267 HA2 0.00 0.18 0.33 -0.51 4.01 4.02 3ddaA1 GLY 267 HA3 -0.09 0.03 0.55 -0.51 4.01 3.99 3ddaA1 GLY 268 H -0.09 0.18 0.16 -0.55 8.43 8.14 3ddaA1 GLY 268 HA2 -0.16 0.09 0.35 -0.51 4.01 3.78 3ddaA1 GLY 268 HA3 -0.04 0.03 0.41 -0.51 4.01 3.89 3ddaA1 HIS 269 H -0.14 0.17 0.22 -0.55 8.41 8.12 3ddaA1 HIS 269 HA -0.10 0.10 0.45 -0.75 4.63 4.33 3ddaA1 HIS 269 HB2 -0.00 0.02 0.12 -0.04 3.26 3.35 3ddaA1 HIS 269 HB3 -0.14 0.01 0.08 -0.04 3.20 3.11 3ddaA1 HIS 269 HD2 0.03 0.03 0.07 -0.04 6.97 7.06 3ddaA1 HIS 269 HE1 -0.02 0.02 0.00 -0.04 7.75 7.71 3ddaA1 ASP 270 H 0.20 0.23 -0.08 -0.55 8.40 8.21 3ddaA1 ASP 270 HA 0.19 -0.01 0.41 -0.75 4.63 4.46 3ddaA1 ASP 270 HB2 0.38 0.38 0.15 -0.04 2.71 3.58 3ddaA1 ASP 270 HB3 0.26 -0.03 0.04 -0.04 2.70 2.94 3ddaA1 ALA 271 H 0.07 0.40 -0.44 -0.55 8.40 7.88 3ddaA1 ALA 271 HA 0.06 0.01 0.21 -0.75 4.34 3.87 3ddaA1 ALA 271 HB3 -0.00 0.05 0.01 -0.04 1.41 1.43 3ddaA1 LYS 272 H -0.15 0.34 -0.59 -0.55 8.42 7.47 3ddaA1 LYS 272 HA -0.11 0.12 0.42 -0.75 4.32 4.00 3ddaA1 LYS 272 HB2 -0.32 0.19 0.07 -0.04 1.87 1.77 3ddaA1 LYS 272 HB3 -0.17 -0.07 0.08 -0.04 1.79 1.58 3ddaA1 LYS 272 HG2 -0.07 -0.01 -0.02 -0.04 1.46 1.32 3ddaA1 LYS 272 HG3 -0.07 0.07 -0.00 -0.04 1.46 1.41 3ddaA1 LYS 272 HD2 0.01 -0.02 0.05 -0.04 1.69 1.69 3ddaA1 LYS 272 HD3 -0.04 -0.03 0.01 -0.04 1.68 1.57 3ddaA1 LYS 272 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 3ddaA1 LYS 272 HE3 0.04 0.02 -0.11 -0.04 2.99 2.90 3ddaA1 PHE 273 H -0.15 0.49 -0.44 -0.55 8.34 7.69 3ddaA1 PHE 273 HA -0.27 0.04 0.46 -0.75 4.62 4.11 3ddaA1 PHE 273 HB2 -0.21 0.17 0.07 -0.04 3.15 3.14 3ddaA1 PHE 273 HB3 -0.99 -0.10 0.08 -0.04 3.06 2.01 3ddaA1 PHE 273 HD2 -0.19 0.06 0.07 -0.04 7.28 7.18 3ddaA1 PHE 273 HE2 0.04 -0.05 -0.03 -0.04 7.38 7.29 3ddaA1 PHE 273 HZ 0.05 -0.02 -0.03 -0.04 7.32 7.28 3ddaA1 ILE 274 H -0.05 0.41 -0.53 -0.55 8.25 7.53 3ddaA1 ILE 274 HA -0.35 0.03 0.68 -0.75 4.18 3.79 3ddaA1 ILE 274 HB -0.08 0.18 0.16 -0.04 1.89 2.11 3ddaA1 ILE 274 HG12 -0.43 -0.06 -0.07 -0.04 1.49 0.89 3ddaA1 ILE 274 HG13 0.04 -0.02 -0.08 -0.04 1.21 1.10 3ddaA1 ILE 274 HG23 -0.23 -0.01 -0.13 -0.04 0.93 0.52 3ddaA1 ILE 274 HD13 0.05 0.03 0.01 -0.04 0.88 0.92 3ddaA1 ASP 275 H -0.12 0.13 0.04 -0.55 8.40 7.90 3ddaA1 ASP 275 HA -0.07 0.21 0.36 -0.75 4.63 4.38 3ddaA1 ASP 275 HB2 -0.04 -0.08 0.14 -0.04 2.71 2.69 3ddaA1 ASP 275 HB3 -0.03 0.15 0.11 -0.04 2.70 2.88 3ddaA1 SER 276 H -0.05 0.19 0.17 -0.55 8.46 8.22 3ddaA1 SER 276 HA -0.05 0.15 0.39 -0.75 4.49 4.22 3ddaA1 SER 276 HB2 -0.04 -0.04 0.11 -0.04 3.95 3.94 3ddaA1 SER 276 HB3 -0.04 0.04 0.04 -0.04 3.93 3.94 3ddaA1 LEU 277 H -0.06 0.08 -0.18 -0.55 8.37 7.66 3ddaA1 LEU 277 HA -0.07 0.11 0.40 -0.75 4.35 4.03 3ddaA1 LEU 277 HB2 -0.05 0.01 0.09 -0.04 1.64 1.66 3ddaA1 LEU 277 HB3 -0.07 -0.05 0.06 -0.04 1.64 1.54 3ddaA1 LEU 277 HG -0.09 0.02 -0.15 -0.04 1.64 1.38 3ddaA1 LEU 277 HD13 -0.05 0.01 0.02 -0.04 0.93 0.87 3ddaA1 LEU 277 HD23 -0.04 0.01 -0.02 -0.04 0.89 0.81 3ddaA1 GLN 278 H -0.15 0.09 -0.20 -0.55 8.47 7.66 3ddaA1 GLN 278 HA -0.41 0.06 0.42 -0.75 4.36 3.68 3ddaA1 GLN 278 HB2 -0.26 0.08 0.04 -0.04 2.15 1.97 3ddaA1 GLN 278 HB3 -0.48 0.03 -0.02 -0.04 2.02 1.51 3ddaA1 GLN 278 HG2 -0.18 0.04 0.02 -0.04 2.40 2.24 3ddaA1 GLN 278 HG3 -0.13 -0.09 0.02 -0.04 2.39 2.15 3ddaA1 GLN 278 HE21 0.25 0.06 0.04 -0.04 6.97 7.27 3ddaA1 GLN 278 HE22 0.08 0.00 0.02 -0.04 7.69 7.75 3ddaA1 GLU 279 H -0.12 0.57 -0.23 -0.55 8.60 8.27 3ddaA1 GLU 279 HA 0.12 0.04 0.35 -0.75 4.29 4.05 3ddaA1 GLU 279 HB2 -0.02 0.16 -0.05 -0.04 2.09 2.14 3ddaA1 GLU 279 HB3 -0.02 0.02 0.08 -0.04 1.99 2.03 3ddaA1 GLU 279 HG2 0.09 -0.05 -0.16 -0.04 2.34 2.19 3ddaA1 GLU 279 HG3 0.09 0.02 -0.01 -0.04 2.34 2.40 3ddaA1 ASN 280 H -0.07 0.59 -0.16 -0.55 8.53 8.35 3ddaA1 ASN 280 HA -0.01 0.02 0.45 -0.75 4.76 4.47 3ddaA1 ASN 280 HB2 -0.07 0.11 0.15 -0.04 2.88 3.03 3ddaA1 ASN 280 HB3 -0.04 -0.06 0.04 -0.04 2.79 2.69 3ddaA1 ASN 280 HD21 -0.03 -0.10 -0.05 -0.04 7.03 6.80 3ddaA1 ASN 280 HD22 -0.05 -0.07 -0.06 -0.04 7.74 7.52 3ddaA1 GLU 281 H -0.19 0.41 -0.23 -0.55 8.60 8.05 3ddaA1 GLU 281 HA -0.10 -0.00 0.41 -0.75 4.29 3.84 3ddaA1 GLU 281 HB2 -0.23 0.03 0.13 -0.04 2.09 1.98 3ddaA1 GLU 281 HB3 -0.58 0.15 0.21 -0.04 1.99 1.72 3ddaA1 GLU 281 HG2 -0.20 -0.00 -0.18 -0.04 2.34 1.91 3ddaA1 GLU 281 HG3 -0.13 -0.03 0.03 -0.04 2.34 2.18 3ddaA1 PHE 282 H -0.27 0.57 -0.10 -0.55 8.34 7.99 3ddaA1 PHE 282 HA -0.06 0.01 0.46 -0.75 4.62 4.28 3ddaA1 PHE 282 HB2 0.17 0.11 0.12 -0.04 3.15 3.50 3ddaA1 PHE 282 HB3 0.38 0.03 -0.00 -0.04 3.06 3.43 3ddaA1 PHE 282 HD2 -0.05 0.00 -0.04 -0.04 7.28 7.15 3ddaA1 PHE 282 HE2 -0.14 -0.04 -0.05 -0.04 7.38 7.11 3ddaA1 PHE 282 HZ 0.21 -0.05 -0.02 -0.04 7.32 7.42 3ddaA1 ARG 283 H 0.13 0.51 -0.13 -0.55 8.46 8.42 3ddaA1 ARG 283 HA -0.47 0.06 0.37 -0.75 4.34 3.54 3ddaA1 ARG 283 HB2 0.03 0.08 0.11 -0.04 1.90 2.07 3ddaA1 ARG 283 HB3 -0.01 0.04 0.14 -0.04 1.80 1.94 3ddaA1 ARG 283 HG2 0.03 -0.04 -0.16 -0.04 1.67 1.46 3ddaA1 ARG 283 HG3 -0.28 0.02 0.01 -0.04 1.67 1.37 3ddaA1 ARG 283 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.12 3ddaA1 ARG 283 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.12 3ddaA1 LEU 284 H 0.00 0.59 -0.18 -0.55 8.37 8.23 3ddaA1 LEU 284 HA 0.01 -0.02 0.43 -0.75 4.35 4.02 3ddaA1 LEU 284 HB2 -0.01 -0.00 0.12 -0.04 1.64 1.70 3ddaA1 LEU 284 HB3 0.00 0.15 0.19 -0.04 1.64 1.95 3ddaA1 LEU 284 HG 0.02 0.00 -0.20 -0.04 1.64 1.42 3ddaA1 LEU 284 HD13 0.07 -0.02 0.03 -0.04 0.93 0.97 3ddaA1 LEU 284 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 3ddaA1 TYR 285 H 0.08 0.58 -0.07 -0.55 8.29 8.33 3ddaA1 TYR 285 HA -0.12 -0.04 0.42 -0.75 4.56 4.06 3ddaA1 TYR 285 HB2 -0.12 0.04 0.17 -0.04 3.06 3.11 3ddaA1 TYR 285 HB3 -0.37 0.13 0.23 -0.04 2.98 2.92 3ddaA1 TYR 285 HD2 -0.77 0.02 -0.03 -0.04 7.15 6.33 3ddaA1 TYR 285 HE2 -0.04 0.10 0.05 -0.04 6.85 6.92 3ddaA1 TYR 286 H -0.01 0.64 -0.10 -0.55 8.29 8.28 3ddaA1 TYR 286 HA 0.01 0.08 0.55 -0.75 4.56 4.44 3ddaA1 TYR 286 HB2 0.10 0.06 0.09 -0.04 3.06 3.26 3ddaA1 TYR 286 HB3 0.21 0.02 0.03 -0.04 2.98 3.20 3ddaA1 TYR 286 HD2 0.28 0.01 -0.04 -0.04 7.15 7.36 3ddaA1 TYR 286 HE2 0.21 -0.00 -0.01 -0.04 6.85 7.01 3ddaA1 TYR 287 H -0.17 0.47 -0.23 -0.55 8.29 7.80 3ddaA1 TYR 287 HA -1.97 0.02 0.45 -0.75 4.56 2.31 3ddaA1 TYR 287 HB2 -0.98 0.01 0.11 -0.04 3.06 2.16 3ddaA1 TYR 287 HB3 -0.41 0.17 0.26 -0.04 2.98 2.97 3ddaA1 TYR 287 HD2 -0.48 0.04 0.00 -0.04 7.15 6.67 3ddaA1 TYR 287 HE2 -0.09 -0.01 -0.10 -0.04 6.85 6.61 3ddaA1 ASN 288 H -0.25 0.59 -0.16 -0.55 8.53 8.16 3ddaA1 ASN 288 HA -0.48 -0.04 0.41 -0.75 4.76 3.89 3ddaA1 ASN 288 HB2 -0.29 0.25 0.17 -0.04 2.88 2.97 3ddaA1 ASN 288 HB3 -0.23 -0.08 0.06 -0.04 2.79 2.50 3ddaA1 ASN 288 HD21 -0.03 -0.10 -0.07 -0.04 7.03 6.79 3ddaA1 ASN 288 HD22 -0.11 -0.00 -0.01 -0.04 7.74 7.58 3ddaA1 LYS 289 H -0.19 0.33 -0.30 -0.55 8.42 7.70 3ddaA1 LYS 289 HA -0.12 -0.01 0.49 -0.75 4.32 3.92 3ddaA1 LYS 289 HB2 0.24 0.16 0.03 -0.04 1.87 2.26 3ddaA1 LYS 289 HB3 0.10 0.14 -0.32 -0.04 1.79 1.67 3ddaA1 LYS 289 HG2 -0.37 0.28 0.14 -0.04 1.46 1.47 3ddaA1 LYS 289 HG3 0.03 0.11 0.01 -0.04 1.46 1.56 3ddaA1 LYS 289 HD2 -0.12 -0.04 0.12 -0.04 1.69 1.60 3ddaA1 LYS 289 HD3 -0.22 -0.08 0.00 -0.04 1.68 1.34 3ddaA1 LYS 289 HE2 -0.83 0.07 0.06 -0.04 2.99 2.25 3ddaA1 LYS 289 HE3 -0.33 -0.09 0.03 -0.04 2.99 2.56 3ddaA1 PHE 290 H 0.12 0.53 -0.14 -0.55 8.34 8.29 3ddaA1 PHE 290 HA -0.30 0.10 0.46 -0.75 4.62 4.12 3ddaA1 PHE 290 HB2 -0.23 0.10 0.20 -0.04 3.15 3.19 3ddaA1 PHE 290 HB3 -0.06 -0.09 0.01 -0.04 3.06 2.87 3ddaA1 PHE 290 HD2 0.26 -0.06 -0.00 -0.04 7.28 7.43 3ddaA1 PHE 290 HE2 0.43 0.09 0.01 -0.04 7.38 7.87 3ddaA1 PHE 290 HZ 0.53 0.03 -0.02 -0.04 7.32 7.82 3ddaA1 LYS 291 H -0.26 0.44 -0.28 -0.55 8.42 7.77 3ddaA1 LYS 291 HA -0.15 -0.05 0.45 -0.75 4.32 3.82 3ddaA1 LYS 291 HB2 -0.35 0.19 0.19 -0.04 1.87 1.86 3ddaA1 LYS 291 HB3 -0.21 -0.07 0.02 -0.04 1.79 1.49 3ddaA1 LYS 291 HG2 -0.29 -0.12 0.07 -0.04 1.46 1.08 3ddaA1 LYS 291 HG3 -0.88 0.20 0.03 -0.04 1.46 0.78 3ddaA1 LYS 291 HD2 -0.24 -0.04 0.02 -0.04 1.69 1.40 3ddaA1 LYS 291 HD3 -0.47 -0.04 0.00 -0.04 1.68 1.13 3ddaA1 LYS 291 HE2 -1.10 0.02 -0.14 -0.04 2.99 1.72 3ddaA1 LYS 291 HE3 -0.39 0.06 0.04 -0.04 2.99 2.65 3ddaA1 ASP 292 H -0.16 0.49 -0.18 -0.55 8.40 8.00 3ddaA1 ASP 292 HA -0.09 -0.03 0.44 -0.75 4.63 4.19 3ddaA1 ASP 292 HB2 -0.09 0.25 0.20 -0.04 2.71 3.03 3ddaA1 ASP 292 HB3 -0.05 -0.07 0.04 -0.04 2.70 2.59 3ddaA1 ILE 293 H -0.25 0.46 -0.31 -0.55 8.25 7.60 3ddaA1 ILE 293 HA -0.47 0.00 0.43 -0.75 4.18 3.39 3ddaA1 ILE 293 HB -0.69 0.16 0.16 -0.04 1.89 1.48 3ddaA1 ILE 293 HG12 -0.92 -0.11 -0.03 -0.04 1.49 0.39 3ddaA1 ILE 293 HG13 -0.36 0.21 0.08 -0.04 1.21 1.10 3ddaA1 ILE 293 HG23 -1.26 -0.01 -0.12 -0.04 0.93 -0.50 3ddaA1 ILE 293 HD13 -0.89 -0.04 -0.19 -0.04 0.88 -0.28 3ddaA1 ALA 294 H -0.20 0.50 -0.14 -0.55 8.40 8.01 3ddaA1 ALA 294 HA -0.03 0.02 0.34 -0.75 4.34 3.92 3ddaA1 ALA 294 HB3 0.00 0.04 -0.07 -0.04 1.41 1.33 3ddaA1 SER 295 H -0.06 0.53 -0.22 -0.55 8.46 8.16 3ddaA1 SER 295 HA 0.01 -0.00 0.42 -0.75 4.49 4.16 3ddaA1 SER 295 HB2 -0.03 -0.01 0.12 -0.04 3.95 3.99 3ddaA1 SER 295 HB3 -0.04 0.15 0.16 -0.04 3.93 4.17 3ddaA1 THR 296 H -0.04 0.56 -0.14 -0.55 8.28 8.11 3ddaA1 THR 296 HA 0.05 -0.03 0.41 -0.75 4.39 4.07 3ddaA1 THR 296 HB -0.02 0.12 0.18 -0.04 4.32 4.57 3ddaA1 THR 296 HG23 0.20 -0.02 -0.08 -0.04 1.22 1.28 3ddaA1 LEU 297 H 0.05 0.59 -0.17 -0.55 8.37 8.30 3ddaA1 LEU 297 HA 0.17 -0.01 0.43 -0.75 4.35 4.19 3ddaA1 LEU 297 HB2 0.18 0.11 0.18 -0.04 1.64 2.06 3ddaA1 LEU 297 HB3 0.35 -0.05 0.00 -0.04 1.64 1.90 3ddaA1 LEU 297 HG 0.13 0.08 0.03 -0.04 1.64 1.85 3ddaA1 LEU 297 HD13 -0.09 -0.02 -0.09 -0.04 0.93 0.69 3ddaA1 LEU 297 HD23 0.26 -0.03 0.00 -0.04 0.89 1.08 3ddaA1 ASN 298 H 0.11 0.48 -0.15 -0.55 8.53 8.42 3ddaA1 ASN 298 HA 0.05 0.03 0.43 -0.75 4.76 4.52 3ddaA1 ASN 298 HB2 0.04 0.12 0.17 -0.04 2.88 3.17 3ddaA1 ASN 298 HB3 0.01 -0.10 0.05 -0.04 2.79 2.72 3ddaA1 ASN 298 HD21 0.07 0.38 0.12 -0.04 7.03 7.56 3ddaA1 ASN 298 HD22 0.03 -0.07 0.01 -0.04 7.74 7.67 3ddaA1 LYS 299 H 0.06 0.37 -0.32 -0.55 8.42 7.97 3ddaA1 LYS 299 HA 0.03 -0.05 0.46 -0.75 4.32 4.01 3ddaA1 LYS 299 HB2 0.05 0.20 0.13 -0.04 1.87 2.21 3ddaA1 LYS 299 HB3 0.04 -0.18 -0.05 -0.04 1.79 1.55 3ddaA1 LYS 299 HG2 0.02 -0.11 -0.01 -0.04 1.46 1.32 3ddaA1 LYS 299 HG3 0.03 0.24 0.05 -0.04 1.46 1.74 3ddaA1 LYS 299 HD2 0.04 0.04 -0.03 -0.04 1.69 1.69 3ddaA1 LYS 299 HD3 0.03 -0.12 -0.02 -0.04 1.68 1.53 3ddaA1 LYS 299 HE2 0.01 -0.06 -0.03 -0.04 2.99 2.87 3ddaA1 LYS 299 HE3 0.01 0.03 -0.08 -0.04 2.99 2.91 3ddaA1 ALA 300 H 0.08 0.29 -0.28 -0.55 8.40 7.94 3ddaA1 ALA 300 HA 0.06 -0.08 0.34 -0.75 4.34 3.91 3ddaA1 ALA 300 HB3 0.09 0.01 -0.00 -0.04 1.41 1.46 3ddaA1 LYS 301 H 0.04 0.55 0.38 -0.55 8.42 8.84 3ddaA1 LYS 301 HA 0.03 0.20 0.92 -0.75 4.32 4.71 3ddaA1 LYS 301 HB2 0.03 -0.02 0.15 -0.04 1.87 1.98 3ddaA1 LYS 301 HB3 0.02 -0.11 0.15 -0.04 1.79 1.81 3ddaA1 LYS 301 HG2 0.03 0.28 -0.14 -0.04 1.46 1.59 3ddaA1 LYS 301 HG3 0.02 -0.12 0.02 -0.04 1.46 1.34 3ddaA1 LYS 301 HD2 0.01 -0.13 0.03 -0.04 1.69 1.55 3ddaA1 LYS 301 HD3 0.02 0.21 -0.13 -0.04 1.68 1.74 3ddaA1 LYS 301 HE2 0.01 0.19 -0.06 -0.04 2.99 3.10 3ddaA1 LYS 301 HE3 0.01 -0.14 -0.01 -0.04 2.99 2.81 3ddaA1 SER 302 H 0.05 0.40 0.39 -0.55 8.46 8.75 3ddaA1 SER 302 HA 0.04 0.10 0.88 -0.75 4.49 4.76 3ddaA1 SER 302 HB2 0.04 0.01 0.12 -0.04 3.95 4.08 3ddaA1 SER 302 HB3 0.03 0.03 -0.06 -0.04 3.93 3.89 3ddaA1 ILE 303 H 0.06 0.14 0.23 -0.55 8.25 8.13 3ddaA1 ILE 303 HA 0.14 0.18 1.04 -0.75 4.18 4.79 3ddaA1 ILE 303 HB 0.06 -0.12 0.02 -0.04 1.89 1.81 3ddaA1 ILE 303 HG12 0.34 0.16 -0.11 -0.04 1.49 1.83 3ddaA1 ILE 303 HG13 0.27 0.06 0.10 -0.04 1.21 1.60 3ddaA1 ILE 303 HG23 0.08 0.02 -0.01 -0.04 0.93 0.98 3ddaA1 ILE 303 HD13 -0.10 0.07 -0.30 -0.04 0.88 0.52 3ddaA1 VAL 304 H 0.26 0.60 0.35 -0.55 8.24 8.91 3ddaA1 VAL 304 HA 0.08 0.11 0.88 -0.75 4.13 4.45 3ddaA1 VAL 304 HB 0.06 -0.03 0.20 -0.04 2.12 2.30 3ddaA1 VAL 304 HG13 0.00 -0.01 -0.06 -0.04 0.97 0.85 3ddaA1 VAL 304 HG23 0.06 0.01 -0.18 -0.04 0.95 0.80 3ddaA1 GLY 305 H 0.06 0.12 0.17 -0.55 8.43 8.24 3ddaA1 GLY 305 HA2 0.04 0.01 0.37 -0.51 4.01 3.93 3ddaA1 GLY 305 HA3 0.09 0.14 0.83 -0.51 4.01 4.56 3ddaA1 THR 306 H 0.07 0.13 0.15 -0.55 8.28 8.08 3ddaA1 THR 306 HA 0.06 0.28 0.89 -0.75 4.39 4.86 3ddaA1 THR 306 HB 0.03 0.04 0.17 -0.04 4.32 4.51 3ddaA1 THR 306 HG23 0.03 -0.01 -0.12 -0.04 1.22 1.09 3ddaA1 THR 307 H 0.14 0.05 0.00 -0.55 8.28 7.93 3ddaA1 THR 307 HA 0.06 0.14 0.59 -0.75 4.39 4.43 3ddaA1 THR 307 HB 0.14 0.06 0.03 -0.04 4.32 4.51 3ddaA1 THR 307 HG23 0.09 -0.02 0.06 -0.04 1.22 1.31 3ddaA1 ALA 308 H 0.15 0.17 -0.04 -0.55 8.40 8.13 3ddaA1 ALA 308 HA -0.03 0.18 0.69 -0.75 4.34 4.43 3ddaA1 ALA 308 HB3 0.04 0.01 -0.06 -0.04 1.41 1.36 3ddaA1 SER 309 H 0.02 0.12 0.13 -0.55 8.46 8.18 3ddaA1 SER 309 HA 0.03 0.22 0.65 -0.75 4.49 4.64 3ddaA1 SER 309 HB2 0.03 0.02 0.15 -0.04 3.95 4.11 3ddaA1 SER 309 HB3 0.01 0.12 0.10 -0.04 3.93 4.12 3ddaA1 LEU 310 H 0.02 0.21 0.18 -0.55 8.37 8.23 3ddaA1 LEU 310 HA -0.04 0.13 0.38 -0.75 4.35 4.07 3ddaA1 LEU 310 HB2 0.04 -0.04 0.06 -0.04 1.64 1.65 3ddaA1 LEU 310 HB3 0.03 -0.00 0.08 -0.04 1.64 1.71 3ddaA1 LEU 310 HG 0.04 0.03 -0.26 -0.04 1.64 1.42 3ddaA1 LEU 310 HD13 0.04 0.01 -0.17 -0.04 0.93 0.77 3ddaA1 LEU 310 HD23 0.04 0.03 -0.40 -0.04 0.89 0.52 3ddaA1 GLN 311 H 0.03 0.07 -0.08 -0.55 8.47 7.93 3ddaA1 GLN 311 HA 0.04 0.18 0.38 -0.75 4.36 4.20 3ddaA1 GLN 311 HB2 0.03 0.09 0.06 -0.04 2.15 2.29 3ddaA1 GLN 311 HB3 0.03 0.01 0.10 -0.04 2.02 2.12 3ddaA1 GLN 311 HG2 0.04 0.04 -0.01 -0.04 2.40 2.42 3ddaA1 GLN 311 HG3 0.06 -0.21 -0.03 -0.04 2.39 2.16 3ddaA1 GLN 311 HE21 0.05 0.03 -0.09 -0.04 6.97 6.91 3ddaA1 GLN 311 HE22 0.04 0.02 -0.05 -0.04 7.69 7.66 3ddaA1 TYR 312 H 0.09 0.00 -0.42 -0.55 8.29 7.40 3ddaA1 TYR 312 HA -0.07 0.12 0.46 -0.75 4.56 4.31 3ddaA1 TYR 312 HB2 -0.07 -0.03 0.09 -0.04 3.06 3.01 3ddaA1 TYR 312 HB3 -0.12 0.03 0.14 -0.04 2.98 2.99 3ddaA1 TYR 312 HD2 -0.13 -0.02 -0.05 -0.04 7.15 6.91 3ddaA1 TYR 312 HE2 -0.11 0.04 -0.04 -0.04 6.85 6.70 3ddaA1 MET 313 H -0.13 0.50 -0.07 -0.55 8.47 8.22 3ddaA1 MET 313 HA -0.69 0.06 0.41 -0.75 4.52 3.55 3ddaA1 MET 313 HB2 -0.35 0.06 0.08 -0.04 2.15 1.90 3ddaA1 MET 313 HB3 -0.62 0.02 -0.01 -0.04 2.03 1.38 3ddaA1 MET 313 HG2 -0.40 0.05 -0.08 -0.04 2.63 2.16 3ddaA1 MET 313 HG3 -1.52 -0.01 -0.07 -0.04 2.56 0.91 3ddaA1 MET 313 HE3 -1.22 0.01 -0.03 -0.04 2.10 0.83 3ddaA1 LYS 314 H -0.09 0.54 -0.24 -0.55 8.42 8.08 3ddaA1 LYS 314 HA 0.09 0.06 0.45 -0.75 4.32 4.17 3ddaA1 LYS 314 HB2 0.13 0.02 0.10 -0.04 1.87 2.08 3ddaA1 LYS 314 HB3 0.45 -0.01 -0.02 -0.04 1.79 2.17 3ddaA1 LYS 314 HG2 0.21 -0.03 0.01 -0.04 1.46 1.61 3ddaA1 LYS 314 HG3 0.09 0.08 -0.00 -0.04 1.46 1.59 3ddaA1 LYS 314 HD2 0.13 -0.08 -0.06 -0.04 1.69 1.63 3ddaA1 LYS 314 HD3 0.41 -0.01 -0.03 -0.04 1.68 2.00 3ddaA1 LYS 314 HE2 0.17 0.04 0.04 -0.04 2.99 3.20 3ddaA1 LYS 314 HE3 0.09 -0.15 -0.09 -0.04 2.99 2.81 3ddaA1 ASN 315 H -0.15 0.37 -0.31 -0.55 8.53 7.90 3ddaA1 ASN 315 HA -0.05 0.02 0.46 -0.75 4.76 4.44 3ddaA1 ASN 315 HB2 -0.04 0.06 0.15 -0.04 2.88 3.00 3ddaA1 ASN 315 HB3 -0.25 0.12 0.18 -0.04 2.79 2.79 3ddaA1 ASN 315 HD21 0.01 -0.02 -0.00 -0.04 7.03 6.97 3ddaA1 ASN 315 HD22 0.02 0.00 0.01 -0.04 7.74 7.74 3ddaA1 VAL 316 H -0.56 0.46 -0.14 -0.55 8.24 7.45 3ddaA1 VAL 316 HA -0.42 0.02 0.41 -0.75 4.13 3.39 3ddaA1 VAL 316 HB -1.00 0.13 0.19 -0.04 2.12 1.39 3ddaA1 VAL 316 HG13 -0.71 0.01 -0.12 -0.04 0.97 0.11 3ddaA1 VAL 316 HG23 -0.92 0.04 0.00 -0.04 0.95 0.02 3ddaA1 PHE 317 H -0.39 0.44 -0.22 -0.55 8.34 7.61 3ddaA1 PHE 317 HA -0.13 0.14 0.59 -0.75 4.62 4.46 3ddaA1 PHE 317 HB2 -0.07 0.06 0.10 -0.04 3.15 3.21 3ddaA1 PHE 317 HB3 0.16 -0.03 0.05 -0.04 3.06 3.20 3ddaA1 PHE 317 HD2 -0.05 0.04 -0.03 -0.04 7.28 7.20 3ddaA1 PHE 317 HE2 -0.27 0.17 -0.17 -0.04 7.38 7.07 3ddaA1 PHE 317 HZ -0.01 0.09 -0.07 -0.04 7.32 7.30 3ddaA1 LYS 318 H -0.17 0.39 -0.26 -0.55 8.42 7.82 3ddaA1 LYS 318 HA -0.24 -0.05 0.41 -0.75 4.32 3.68 3ddaA1 LYS 318 HB2 -0.42 0.05 0.06 -0.04 1.87 1.53 3ddaA1 LYS 318 HB3 -0.10 0.08 0.18 -0.04 1.79 1.92 3ddaA1 LYS 318 HG2 0.01 0.01 -0.24 -0.04 1.46 1.20 3ddaA1 LYS 318 HG3 -0.00 -0.03 -0.13 -0.04 1.46 1.26 3ddaA1 LYS 318 HD2 0.38 -0.02 -0.11 -0.04 1.69 1.89 3ddaA1 LYS 318 HD3 0.09 -0.01 -0.05 -0.04 1.68 1.67 3ddaA1 LYS 318 HE2 0.09 0.02 -0.06 -0.04 2.99 3.00 3ddaA1 LYS 318 HE3 0.19 -0.03 -0.13 -0.04 2.99 2.98 3ddaA1 GLU 319 H -0.11 0.58 -0.17 -0.55 8.60 8.35 3ddaA1 GLU 319 HA 0.00 -0.00 0.46 -0.75 4.29 3.99 3ddaA1 GLU 319 HB2 -0.11 0.16 0.17 -0.04 2.09 2.28 3ddaA1 GLU 319 HB3 -0.03 -0.02 -0.00 -0.04 1.99 1.90 3ddaA1 GLU 319 HG2 -0.01 -0.06 0.02 -0.04 2.34 2.25 3ddaA1 GLU 319 HG3 -0.05 0.05 0.05 -0.04 2.34 2.35 3ddaA1 LYS 320 H -0.11 0.41 -0.09 -0.55 8.42 8.08 3ddaA1 LYS 320 HA -0.02 0.05 0.40 -0.75 4.32 3.99 3ddaA1 LYS 320 HB2 -0.22 0.16 0.21 -0.04 1.87 1.98 3ddaA1 LYS 320 HB3 -0.35 -0.10 0.21 -0.04 1.79 1.50 3ddaA1 LYS 320 HG2 -1.01 -0.05 -0.33 -0.04 1.46 0.03 3ddaA1 LYS 320 HG3 -0.54 -0.02 -0.07 -0.04 1.46 0.79 3ddaA1 LYS 320 HD2 -0.25 0.04 -0.04 -0.04 1.69 1.41 3ddaA1 LYS 320 HD3 -0.68 -0.12 -0.02 -0.04 1.68 0.83 3ddaA1 LYS 320 HE2 -0.89 -0.11 -0.06 -0.04 2.99 1.89 3ddaA1 LYS 320 HE3 -0.96 -0.11 -0.18 -0.04 2.99 1.70 3ddaA1 TYR 321 H -0.02 0.49 -0.13 -0.55 8.29 8.07 3ddaA1 TYR 321 HA 0.20 0.16 0.61 -0.75 4.56 4.77 3ddaA1 TYR 321 HB2 -0.11 0.03 0.04 -0.04 3.06 2.99 3ddaA1 TYR 321 HB3 -0.15 -0.12 0.10 -0.04 2.98 2.77 3ddaA1 TYR 321 HD2 -0.67 0.03 0.03 -0.04 7.15 6.50 3ddaA1 TYR 321 HE2 -0.30 0.05 0.03 -0.04 6.85 6.59 3ddaA1 LEU 322 H 0.10 0.23 -0.59 -0.55 8.37 7.56 3ddaA1 LEU 322 HA 0.09 0.06 0.35 -0.75 4.35 4.10 3ddaA1 LEU 322 HB2 0.19 0.10 -0.14 -0.04 1.64 1.75 3ddaA1 LEU 322 HB3 0.12 -0.17 0.18 -0.04 1.64 1.73 3ddaA1 LEU 322 HG 0.12 0.22 -0.18 -0.04 1.64 1.76 3ddaA1 LEU 322 HD13 0.07 -0.04 -0.02 -0.04 0.93 0.89 3ddaA1 LEU 322 HD23 0.06 -0.02 0.05 -0.04 0.89 0.94 3ddaA1 LEU 323 H 0.07 0.35 -0.00 -0.55 8.37 8.25 3ddaA1 LEU 323 HA 0.15 0.02 0.55 -0.75 4.35 4.32 3ddaA1 LEU 323 HB2 -0.12 -0.05 0.01 -0.04 1.64 1.43 3ddaA1 LEU 323 HB3 0.08 -0.03 0.10 -0.04 1.64 1.75 3ddaA1 LEU 323 HG 0.05 0.08 -0.06 -0.04 1.64 1.67 3ddaA1 LEU 323 HD13 -0.29 -0.02 -0.13 -0.04 0.93 0.44 3ddaA1 LEU 323 HD23 0.05 0.01 -0.14 -0.04 0.89 0.76 3ddaA1 SER 324 H 0.15 0.58 0.39 -0.55 8.46 9.05 3ddaA1 SER 324 HA 0.13 0.16 0.78 -0.75 4.49 4.80 3ddaA1 SER 324 HB2 0.11 -0.05 0.03 -0.04 3.95 4.00 3ddaA1 SER 324 HB3 0.09 -0.01 -0.02 -0.04 3.93 3.95 3ddaA1 GLU 325 H 0.12 0.20 0.13 -0.55 8.60 8.51 3ddaA1 GLU 325 HA 0.09 0.35 0.87 -0.75 4.29 4.85 3ddaA1 GLU 325 HB2 0.33 0.02 -0.19 -0.04 2.09 2.22 3ddaA1 GLU 325 HB3 0.11 -0.04 0.05 -0.04 1.99 2.07 3ddaA1 GLU 325 HG2 -0.08 0.09 -0.19 -0.04 2.34 2.12 3ddaA1 GLU 325 HG3 -0.36 0.08 -0.30 -0.04 2.34 1.72 3ddaA1 ASP 326 H -0.03 0.48 0.11 -0.55 8.40 8.41 3ddaA1 ASP 326 HA 0.01 0.20 0.72 -0.75 4.63 4.80 3ddaA1 ASP 326 HB2 -0.00 -0.16 0.19 -0.04 2.71 2.70 3ddaA1 ASP 326 HB3 0.01 0.07 0.01 -0.04 2.70 2.75 3ddaA1 THR 327 H -0.01 0.13 0.15 -0.55 8.28 8.00 3ddaA1 THR 327 HA -0.01 0.14 0.39 -0.75 4.39 4.16 3ddaA1 THR 327 HB -0.01 0.06 0.03 -0.04 4.32 4.36 3ddaA1 THR 327 HG23 -0.00 0.01 0.09 -0.04 1.22 1.27 3ddaA1 SER 328 H -0.03 0.05 -0.03 -0.55 8.46 7.91 3ddaA1 SER 328 HA -0.04 0.11 0.36 -0.75 4.49 4.16 3ddaA1 SER 328 HB2 -0.05 -0.07 0.00 -0.04 3.95 3.79 3ddaA1 SER 328 HB3 -0.04 0.09 0.09 -0.04 3.93 4.03 3ddaA1 GLY 329 H -0.08 0.20 -1.02 -0.55 8.43 6.98 3ddaA1 GLY 329 HA2 -0.17 0.09 0.18 -0.51 4.01 3.61 3ddaA1 GLY 329 HA3 -0.15 0.11 0.53 -0.51 4.01 3.99 3ddaA1 LYS 330 H -0.14 -0.16 -0.25 -0.55 8.42 7.32 3ddaA1 LYS 330 HA -0.27 0.22 0.60 -0.75 4.32 4.12 3ddaA1 LYS 330 HB2 -0.08 0.01 -0.05 -0.04 1.87 1.71 3ddaA1 LYS 330 HB3 -0.06 -0.15 -0.01 -0.04 1.79 1.53 3ddaA1 LYS 330 HG2 -0.01 0.16 -0.14 -0.04 1.46 1.42 3ddaA1 LYS 330 HG3 -0.04 0.07 0.06 -0.04 1.46 1.51 3ddaA1 LYS 330 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.59 3ddaA1 LYS 330 HD3 -0.01 -0.09 -0.05 -0.04 1.68 1.48 3ddaA1 LYS 330 HE2 0.00 0.03 -0.02 -0.04 2.99 2.96 3ddaA1 LYS 330 HE3 -0.00 0.07 -0.01 -0.04 2.99 3.01 3ddaA1 PHE 331 H -0.08 0.18 0.16 -0.55 8.34 8.06 3ddaA1 PHE 331 HA 0.03 0.39 0.93 -0.75 4.62 5.22 3ddaA1 PHE 331 HB2 0.01 0.03 0.11 -0.04 3.15 3.26 3ddaA1 PHE 331 HB3 0.03 -0.01 0.03 -0.04 3.06 3.07 3ddaA1 PHE 331 HD2 0.04 0.06 -0.16 -0.04 7.28 7.18 3ddaA1 PHE 331 HE2 0.03 -0.03 -0.12 -0.04 7.38 7.23 3ddaA1 PHE 331 HZ 0.02 -0.07 -0.17 -0.04 7.32 7.05 3ddaA1 SER 332 H 0.22 0.54 0.37 -0.55 8.46 9.04 3ddaA1 SER 332 HA 0.08 0.13 0.63 -0.75 4.49 4.58 3ddaA1 SER 332 HB2 0.07 -0.02 0.04 -0.04 3.95 3.99 3ddaA1 SER 332 HB3 0.06 0.06 -0.23 -0.04 3.93 3.78 3ddaA1 VAL 333 H 0.06 0.19 0.13 -0.55 8.24 8.07 3ddaA1 VAL 333 HA 0.17 0.22 0.95 -0.75 4.13 4.71 3ddaA1 VAL 333 HB 0.04 -0.05 0.10 -0.04 2.12 2.17 3ddaA1 VAL 333 HG13 0.29 0.03 -0.19 -0.04 0.97 1.06 3ddaA1 VAL 333 HG23 0.04 0.01 -0.27 -0.04 0.95 0.69 3ddaA1 ASP 334 H 0.18 0.32 0.17 -0.55 8.40 8.52 3ddaA1 ASP 334 HA 0.11 0.09 0.68 -0.75 4.63 4.76 3ddaA1 ASP 334 HB2 0.10 0.10 0.09 -0.04 2.71 2.96 3ddaA1 ASP 334 HB3 0.12 0.05 0.20 -0.04 2.70 3.03 3ddaA1 LYS 335 H 0.06 0.21 0.19 -0.55 8.42 8.32 3ddaA1 LYS 335 HA -0.08 0.13 0.36 -0.75 4.32 3.97 3ddaA1 LYS 335 HB2 -0.06 0.01 0.19 -0.04 1.87 1.98 3ddaA1 LYS 335 HB3 -0.07 0.02 -0.01 -0.04 1.79 1.69 3ddaA1 LYS 335 HG2 -0.65 0.05 0.05 -0.04 1.46 0.87 3ddaA1 LYS 335 HG3 -0.24 0.02 0.03 -0.04 1.46 1.22 3ddaA1 LYS 335 HD2 -0.17 -0.01 -0.04 -0.04 1.69 1.43 3ddaA1 LYS 335 HD3 -0.30 -0.03 0.10 -0.04 1.68 1.41 3ddaA1 LYS 335 HE2 -1.02 0.04 -0.00 -0.04 2.99 1.96 3ddaA1 LYS 335 HE3 -0.33 -0.00 -0.01 -0.04 2.99 2.61 3ddaA1 LEU 336 H 0.03 0.08 -0.12 -0.55 8.37 7.81 3ddaA1 LEU 336 HA 0.01 0.09 0.42 -0.75 4.35 4.12 3ddaA1 LEU 336 HB2 0.03 -0.05 0.08 -0.04 1.64 1.66 3ddaA1 LEU 336 HB3 0.02 0.08 -0.07 -0.04 1.64 1.63 3ddaA1 LEU 336 HG 0.00 -0.05 0.03 -0.04 1.64 1.59 3ddaA1 LEU 336 HD13 0.01 0.01 0.00 -0.04 0.93 0.91 3ddaA1 LEU 336 HD23 -0.00 0.01 0.01 -0.04 0.89 0.87 3ddaA1 LYS 337 H 0.09 0.04 -0.20 -0.55 8.42 7.79 3ddaA1 LYS 337 HA 0.05 0.05 0.45 -0.75 4.32 4.12 3ddaA1 LYS 337 HB2 0.15 0.01 0.19 -0.04 1.87 2.18 3ddaA1 LYS 337 HB3 0.13 0.21 0.09 -0.04 1.79 2.18 3ddaA1 LYS 337 HG2 0.06 0.00 0.04 -0.04 1.46 1.52 3ddaA1 LYS 337 HG3 0.07 -0.19 0.05 -0.04 1.46 1.35 3ddaA1 LYS 337 HD2 0.11 -0.08 0.04 -0.04 1.69 1.72 3ddaA1 LYS 337 HD3 0.10 0.24 0.02 -0.04 1.68 1.99 3ddaA1 LYS 337 HE2 0.06 -0.00 -0.01 -0.04 2.99 3.00 3ddaA1 LYS 337 HE3 0.06 -0.11 -0.00 -0.04 2.99 2.90 3ddaA1 PHE 338 H 0.24 0.54 -0.11 -0.55 8.34 8.46 3ddaA1 PHE 338 HA 0.12 0.16 0.44 -0.75 4.62 4.58 3ddaA1 PHE 338 HB2 0.17 0.02 0.04 -0.04 3.15 3.33 3ddaA1 PHE 338 HB3 -0.00 -0.00 0.13 -0.04 3.06 3.15 3ddaA1 PHE 338 HD2 -0.24 0.03 -0.05 -0.04 7.28 6.97 3ddaA1 PHE 338 HE2 -1.08 0.08 -0.07 -0.04 7.38 6.26 3ddaA1 PHE 338 HZ -0.41 -0.01 -0.17 -0.04 7.32 6.68 3ddaA1 ASP 339 H 0.09 0.61 -0.03 -0.55 8.40 8.53 3ddaA1 ASP 339 HA -0.17 0.01 0.37 -0.75 4.63 4.09 3ddaA1 ASP 339 HB2 -0.01 0.09 0.17 -0.04 2.71 2.91 3ddaA1 ASP 339 HB3 -0.02 -0.05 -0.00 -0.04 2.70 2.58 3ddaA1 LYS 340 H -0.04 0.45 -0.33 -0.55 8.42 7.96 3ddaA1 LYS 340 HA -0.07 -0.03 0.41 -0.75 4.32 3.88 3ddaA1 LYS 340 HB2 -0.02 -0.00 0.11 -0.04 1.87 1.92 3ddaA1 LYS 340 HB3 -0.02 0.15 0.17 -0.04 1.79 2.05 3ddaA1 LYS 340 HG2 -0.05 0.05 -0.17 -0.04 1.46 1.25 3ddaA1 LYS 340 HG3 -0.06 -0.07 0.03 -0.04 1.46 1.32 3ddaA1 LYS 340 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.58 3ddaA1 LYS 340 HD3 -0.02 -0.05 -0.01 -0.04 1.68 1.56 3ddaA1 LYS 340 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 3ddaA1 LYS 340 HE3 0.00 0.06 -0.02 -0.04 2.99 3.00 3ddaA1 LEU 341 H -0.09 0.58 -0.04 -0.55 8.37 8.27 3ddaA1 LEU 341 HA -0.12 0.01 0.49 -0.75 4.35 3.97 3ddaA1 LEU 341 HB2 0.03 0.02 0.10 -0.04 1.64 1.75 3ddaA1 LEU 341 HB3 -0.03 0.07 0.18 -0.04 1.64 1.82 3ddaA1 LEU 341 HG -0.04 -0.05 -0.24 -0.04 1.64 1.28 3ddaA1 LEU 341 HD13 -0.13 -0.02 0.04 -0.04 0.93 0.78 3ddaA1 LEU 341 HD23 0.36 0.04 -0.04 -0.04 0.89 1.21 3ddaA1 TYR 342 H -0.35 0.77 -0.01 -0.55 8.29 8.14 3ddaA1 TYR 342 HA -0.33 0.07 0.37 -0.75 4.56 3.91 3ddaA1 TYR 342 HB2 -1.30 0.06 0.06 -0.04 3.06 1.84 3ddaA1 TYR 342 HB3 -0.54 0.02 0.11 -0.04 2.98 2.53 3ddaA1 TYR 342 HD2 -0.17 0.03 -0.08 -0.04 7.15 6.89 3ddaA1 TYR 342 HE2 0.00 0.02 -0.06 -0.04 6.85 6.77 3ddaA1 LYS 343 H -0.13 0.61 -0.23 -0.55 8.42 8.12 3ddaA1 LYS 343 HA -0.22 -0.03 0.41 -0.75 4.32 3.73 3ddaA1 LYS 343 HB2 -0.06 0.05 0.12 -0.04 1.87 1.94 3ddaA1 LYS 343 HB3 -0.12 0.13 0.15 -0.04 1.79 1.91 3ddaA1 LYS 343 HG2 -0.11 -0.07 0.03 -0.04 1.46 1.26 3ddaA1 LYS 343 HG3 -0.07 -0.04 -0.02 -0.04 1.46 1.29 3ddaA1 LYS 343 HD2 -0.12 0.07 -0.10 -0.04 1.69 1.50 3ddaA1 LYS 343 HD3 -0.16 -0.06 -0.40 -0.04 1.68 1.01 3ddaA1 LYS 343 HE2 -0.10 -0.00 -0.09 -0.04 2.99 2.76 3ddaA1 LYS 343 HE3 -0.09 -0.03 -0.08 -0.04 2.99 2.75 3ddaA1 MET 344 H -0.23 0.53 -0.21 -0.55 8.47 8.01 3ddaA1 MET 344 HA -0.38 -0.09 0.45 -0.75 4.52 3.75 3ddaA1 MET 344 HB2 -0.23 0.03 0.16 -0.04 2.15 2.07 3ddaA1 MET 344 HB3 -0.29 0.21 0.25 -0.04 2.03 2.16 3ddaA1 MET 344 HG2 -0.22 0.04 -0.02 -0.04 2.63 2.39 3ddaA1 MET 344 HG3 -0.91 0.01 -0.25 -0.04 2.56 1.37 3ddaA1 MET 344 HE3 -0.12 0.00 -0.00 -0.04 2.10 1.94 3ddaA1 LEU 345 H -0.35 0.65 -0.08 -0.55 8.37 8.05 3ddaA1 LEU 345 HA -0.26 0.00 0.38 -0.75 4.35 3.72 3ddaA1 LEU 345 HB2 -0.25 0.08 0.07 -0.04 1.64 1.50 3ddaA1 LEU 345 HB3 -0.01 -0.04 -0.05 -0.04 1.64 1.50 3ddaA1 LEU 345 HG -0.31 0.03 0.05 -0.04 1.64 1.37 3ddaA1 LEU 345 HD13 -0.46 0.01 -0.09 -0.04 0.93 0.34 3ddaA1 LEU 345 HD23 -0.17 -0.01 -0.06 -0.04 0.89 0.61 3ddaA1 THR 346 H -0.36 0.28 -0.31 -0.55 8.28 7.34 3ddaA1 THR 346 HA -0.09 0.26 0.97 -0.75 4.39 4.78 3ddaA1 THR 346 HB -0.36 -0.10 0.01 -0.04 4.32 3.82 3ddaA1 THR 346 HG23 -0.81 0.01 -0.09 -0.04 1.22 0.28 3ddaA1 GLU 347 H -0.24 0.60 0.10 -0.55 8.60 8.52 3ddaA1 GLU 347 HA -0.12 0.20 0.94 -0.75 4.29 4.56 3ddaA1 GLU 347 HB2 -0.15 0.12 0.09 -0.04 2.09 2.11 3ddaA1 GLU 347 HB3 -0.11 -0.10 0.00 -0.04 1.99 1.75 3ddaA1 GLU 347 HG2 -0.09 0.00 -0.08 -0.04 2.34 2.13 3ddaA1 GLU 347 HG3 -0.15 -0.01 -0.16 -0.04 2.34 1.97 3ddaA1 ILE 348 H -0.28 0.36 0.17 -0.55 8.25 7.95 3ddaA1 ILE 348 HA -0.15 0.02 0.65 -0.75 4.18 3.95 3ddaA1 ILE 348 HB -0.54 0.27 0.26 -0.04 1.89 1.83 3ddaA1 ILE 348 HG12 -0.23 0.06 -0.04 -0.04 1.49 1.25 3ddaA1 ILE 348 HG13 -0.21 -0.02 0.01 -0.04 1.21 0.95 3ddaA1 ILE 348 HG23 -0.15 -0.03 -0.06 -0.04 0.93 0.65 3ddaA1 ILE 348 HD13 -0.12 -0.01 -0.08 -0.04 0.88 0.62 3ddaA1 TYR 349 H -0.31 0.44 -0.06 -0.55 8.29 7.82 3ddaA1 TYR 349 HA -0.19 -0.00 0.57 -0.75 4.56 4.19 3ddaA1 TYR 349 HB2 -0.07 0.20 0.17 -0.04 3.06 3.32 3ddaA1 TYR 349 HB3 -0.02 -0.06 0.02 -0.04 2.98 2.88 3ddaA1 TYR 349 HD2 -0.15 0.02 -0.10 -0.04 7.15 6.87 3ddaA1 TYR 349 HE2 -0.13 -0.01 -0.10 -0.04 6.85 6.56 3ddaA1 THR 350 H -0.06 0.24 0.13 -0.55 8.28 8.04 3ddaA1 THR 350 HA -0.03 0.40 0.78 -0.75 4.39 4.78 3ddaA1 THR 350 HB -0.12 0.06 -0.28 -0.04 4.32 3.94 3ddaA1 THR 350 HG23 -0.07 0.04 -0.46 -0.04 1.22 0.69 3ddaA1 GLU 351 H -0.12 0.72 0.31 -0.55 8.60 8.97 3ddaA1 GLU 351 HA 0.10 0.02 0.40 -0.75 4.29 4.06 3ddaA1 GLU 351 HB2 0.09 0.06 0.11 -0.04 2.09 2.32 3ddaA1 GLU 351 HB3 -0.40 0.04 0.22 -0.04 1.99 1.80 3ddaA1 GLU 351 HG2 -0.06 -0.03 -0.24 -0.04 2.34 1.97 3ddaA1 GLU 351 HG3 0.12 -0.00 -0.01 -0.04 2.34 2.40 3ddaA1 ASP 352 H -0.49 0.72 0.07 -0.55 8.40 8.15 3ddaA1 ASP 352 HA -0.27 0.03 0.35 -0.75 4.63 3.98 3ddaA1 ASP 352 HB2 -0.59 0.13 0.02 -0.04 2.71 2.22 3ddaA1 ASP 352 HB3 -0.23 -0.04 0.07 -0.04 2.70 2.46 3ddaA1 ASN 353 H -0.13 0.19 -0.33 -0.55 8.53 7.71 3ddaA1 ASN 353 HA -0.05 0.03 0.53 -0.75 4.76 4.52 3ddaA1 ASN 353 HB2 -0.17 0.09 0.19 -0.04 2.88 2.95 3ddaA1 ASN 353 HB3 -0.16 -0.03 0.07 -0.04 2.79 2.63 3ddaA1 ASN 353 HD21 -0.09 -0.04 0.12 -0.04 7.03 6.98 3ddaA1 ASN 353 HD22 -0.12 0.51 0.22 -0.04 7.74 8.31 3ddaA1 PHE 354 H 0.03 0.51 -0.10 -0.55 8.34 8.22 3ddaA1 PHE 354 HA -0.23 -0.01 0.47 -0.75 4.62 4.10 3ddaA1 PHE 354 HB2 -0.05 0.14 0.18 -0.04 3.15 3.38 3ddaA1 PHE 354 HB3 0.00 -0.07 -0.04 -0.04 3.06 2.91 3ddaA1 PHE 354 HD2 -0.44 0.06 -0.09 -0.04 7.28 6.76 3ddaA1 PHE 354 HE2 -0.26 0.02 -0.10 -0.04 7.38 6.99 3ddaA1 PHE 354 HZ -0.32 0.06 -0.19 -0.04 7.32 6.84 3ddaA1 VAL 355 H 0.09 0.52 -0.20 -0.55 8.24 8.10 3ddaA1 VAL 355 HA 0.23 -0.05 0.34 -0.75 4.13 3.90 3ddaA1 VAL 355 HB 0.01 0.21 0.13 -0.04 2.12 2.42 3ddaA1 VAL 355 HG13 0.03 -0.02 -0.14 -0.04 0.97 0.80 3ddaA1 VAL 355 HG23 0.05 0.05 -0.05 -0.04 0.95 0.96 3ddaA1 LYS 356 H 0.03 0.35 -0.29 -0.55 8.42 7.95 3ddaA1 LYS 356 HA -0.01 0.01 0.42 -0.75 4.32 3.98 3ddaA1 LYS 356 HB2 -0.02 0.20 0.18 -0.04 1.87 2.19 3ddaA1 LYS 356 HB3 -0.15 -0.05 0.07 -0.04 1.79 1.61 3ddaA1 LYS 356 HG2 -0.04 -0.06 0.06 -0.04 1.46 1.38 3ddaA1 LYS 356 HG3 -0.03 0.24 0.16 -0.04 1.46 1.79 3ddaA1 LYS 356 HD2 -0.05 0.02 0.07 -0.04 1.69 1.69 3ddaA1 LYS 356 HD3 -0.08 -0.03 0.04 -0.04 1.68 1.57 3ddaA1 LYS 356 HE2 -0.07 0.00 -0.08 -0.04 2.99 2.81 3ddaA1 LYS 356 HE3 -0.06 -0.03 -0.00 -0.04 2.99 2.86 3ddaA1 PHE 357 H 0.15 0.33 -0.17 -0.55 8.34 8.09 3ddaA1 PHE 357 HA -0.10 0.07 0.61 -0.75 4.62 4.44 3ddaA1 PHE 357 HB2 -0.45 0.08 0.20 -0.04 3.15 2.94 3ddaA1 PHE 357 HB3 -0.31 -0.03 0.06 -0.04 3.06 2.74 3ddaA1 PHE 357 HD2 -0.22 0.20 0.12 -0.04 7.28 7.34 3ddaA1 PHE 357 HE2 -0.16 0.00 0.06 -0.04 7.38 7.24 3ddaA1 PHE 357 HZ -0.14 0.03 0.02 -0.04 7.32 7.19 3ddaA1 PHE 358 H 0.07 0.51 -0.05 -0.55 8.34 8.32 3ddaA1 PHE 358 HA 0.12 0.15 0.53 -0.75 4.62 4.66 3ddaA1 PHE 358 HB2 0.13 -0.02 0.02 -0.04 3.15 3.24 3ddaA1 PHE 358 HB3 0.11 -0.07 -0.03 -0.04 3.06 3.03 3ddaA1 PHE 358 HD2 0.12 0.03 -0.14 -0.04 7.28 7.24 3ddaA1 PHE 358 HE2 -0.01 0.13 -0.24 -0.04 7.38 7.22 3ddaA1 PHE 358 HZ -0.08 -0.01 -0.12 -0.04 7.32 7.08 3ddaA1 LYS 359 H 0.16 0.29 -0.37 -0.55 8.42 7.95 3ddaA1 LYS 359 HA 0.17 0.01 0.32 -0.75 4.32 4.07 3ddaA1 LYS 359 HB2 0.16 0.21 0.07 -0.04 1.87 2.26 3ddaA1 LYS 359 HB3 0.15 -0.13 0.20 -0.04 1.79 1.96 3ddaA1 LYS 359 HG2 0.04 -0.02 0.03 -0.04 1.46 1.47 3ddaA1 LYS 359 HG3 0.07 0.16 -0.32 -0.04 1.46 1.33 3ddaA1 LYS 359 HD2 0.04 -0.10 0.03 -0.04 1.69 1.61 3ddaA1 LYS 359 HD3 0.01 -0.04 0.02 -0.04 1.68 1.63 3ddaA1 LYS 359 HE2 0.09 0.04 0.01 -0.04 2.99 3.09 3ddaA1 LYS 359 HE3 0.05 -0.10 0.03 -0.04 2.99 2.93 3ddaA1 VAL 360 H 0.20 0.26 -0.01 -0.55 8.24 8.14 3ddaA1 VAL 360 HA 0.30 0.18 0.91 -0.75 4.13 4.77 3ddaA1 VAL 360 HB 0.14 -0.00 0.12 -0.04 2.12 2.34 3ddaA1 VAL 360 HG13 0.19 0.02 -0.19 -0.04 0.97 0.96 3ddaA1 VAL 360 HG23 0.18 -0.03 -0.15 -0.04 0.95 0.91 3ddaA1 LEU 361 H -0.32 0.12 0.15 -0.55 8.37 7.78 3ddaA1 LEU 361 HA -0.51 0.13 0.65 -0.75 4.35 3.87 3ddaA1 LEU 361 HB2 -1.40 0.01 0.03 -0.04 1.64 0.24 3ddaA1 LEU 361 HB3 -0.17 -0.00 -0.01 -0.04 1.64 1.41 3ddaA1 LEU 361 HG 0.05 0.02 -0.11 -0.04 1.64 1.56 3ddaA1 LEU 361 HD13 -0.35 0.02 0.01 -0.04 0.93 0.57 3ddaA1 LEU 361 HD23 -0.91 -0.02 -0.09 -0.04 0.89 -0.17 3ddaA1 ASN 362 H -0.18 0.32 0.12 -0.55 8.53 8.24 3ddaA1 ASN 362 HA -0.72 0.04 0.51 -0.75 4.76 3.85 3ddaA1 ASN 362 HB2 -0.04 0.05 -0.46 -0.04 2.88 2.38 3ddaA1 ASN 362 HB3 -0.07 0.07 -0.15 -0.04 2.79 2.60 3ddaA1 ASN 362 HD21 0.16 -0.07 -0.09 -0.04 7.03 6.99 3ddaA1 ASN 362 HD22 0.10 0.39 -0.13 -0.04 7.74 8.06 3ddaA1 ARG 363 H -0.53 0.11 0.04 -0.55 8.46 7.52 3ddaA1 ARG 363 HA -0.22 0.02 0.42 -0.75 4.34 3.81 3ddaA1 ARG 363 HB2 -0.08 0.06 0.06 -0.04 1.90 1.90 3ddaA1 ARG 363 HB3 -0.17 0.01 0.07 -0.04 1.80 1.67 3ddaA1 ARG 363 HG2 0.04 -0.07 -0.01 -0.04 1.67 1.60 3ddaA1 ARG 363 HG3 0.15 -0.03 -0.33 -0.04 1.67 1.42 3ddaA1 ARG 363 HD2 -0.10 0.16 -0.05 -0.04 3.22 3.19 3ddaA1 ARG 363 HD3 -0.03 -0.01 -0.05 -0.04 3.22 3.09 3ddaA1 LYS 364 H 0.01 0.09 0.15 -0.55 8.42 8.12 3ddaA1 LYS 364 HA 0.17 0.20 0.59 -0.75 4.32 4.53 3ddaA1 LYS 364 HB2 0.06 -0.04 0.05 -0.04 1.87 1.89 3ddaA1 LYS 364 HB3 0.11 -0.01 0.10 -0.04 1.79 1.94 3ddaA1 LYS 364 HG2 0.05 0.03 0.04 -0.04 1.46 1.54 3ddaA1 LYS 364 HG3 0.06 -0.05 0.04 -0.04 1.46 1.47 3ddaA1 LYS 364 HD2 0.07 -0.03 0.04 -0.04 1.69 1.73 3ddaA1 LYS 364 HD3 0.05 0.11 -0.09 -0.04 1.68 1.71 3ddaA1 LYS 364 HE2 0.04 -0.05 0.03 -0.04 2.99 2.98 3ddaA1 LYS 364 HE3 0.03 0.02 0.01 -0.04 2.99 3.00 3ddaA1 THR 365 H -0.12 0.19 -0.12 -0.55 8.28 7.69 3ddaA1 THR 365 HA -0.72 0.15 0.53 -0.75 4.39 3.60 3ddaA1 THR 365 HB -0.02 0.11 -0.16 -0.04 4.32 4.21 3ddaA1 THR 365 HG23 -0.08 0.00 -0.30 -0.04 1.22 0.80 3ddaA1 TYR 366 H -0.53 0.17 0.08 -0.55 8.29 7.47 3ddaA1 TYR 366 HA -0.27 0.14 0.49 -0.75 4.56 4.17 3ddaA1 TYR 366 HB2 -0.23 0.02 0.04 -0.04 3.06 2.85 3ddaA1 TYR 366 HB3 -0.09 -0.01 -0.02 -0.04 2.98 2.81 3ddaA1 TYR 366 HD2 0.09 -0.02 -0.09 -0.04 7.15 7.10 3ddaA1 TYR 366 HE2 0.05 0.02 -0.01 -0.04 6.85 6.87 3ddaA1 LEU 367 H -0.14 -0.04 -0.23 -0.55 8.37 7.42 3ddaA1 LEU 367 HA -0.26 0.21 0.54 -0.75 4.35 4.09 3ddaA1 LEU 367 HB2 -0.20 -0.03 0.12 -0.04 1.64 1.49 3ddaA1 LEU 367 HB3 -0.69 0.02 0.10 -0.04 1.64 1.03 3ddaA1 LEU 367 HG 0.04 -0.11 0.01 -0.04 1.64 1.53 3ddaA1 LEU 367 HD13 -0.16 0.00 -0.00 -0.04 0.93 0.73 3ddaA1 LEU 367 HD23 -0.04 0.03 -0.11 -0.04 0.89 0.73 3ddaA1 ASN 368 H -0.24 0.45 -0.30 -0.55 8.53 7.90 3ddaA1 ASN 368 HA -0.12 0.14 0.76 -0.75 4.76 4.79 3ddaA1 ASN 368 HB2 0.01 0.17 -0.03 -0.04 2.88 2.99 3ddaA1 ASN 368 HB3 -0.08 -0.12 -0.30 -0.04 2.79 2.26 3ddaA1 ASN 368 HD21 -0.03 -0.03 -0.08 -0.04 7.03 6.85 3ddaA1 ASN 368 HD22 0.02 -0.12 -0.02 -0.04 7.74 7.57 3ddaA1 PHE 369 H 0.08 0.58 0.22 -0.55 8.34 8.67 3ddaA1 PHE 369 HA -0.14 0.11 0.89 -0.75 4.62 4.72 3ddaA1 PHE 369 HB2 -0.21 0.13 -0.15 -0.04 3.15 2.88 3ddaA1 PHE 369 HB3 -0.55 0.09 -0.07 -0.04 3.06 2.49 3ddaA1 PHE 369 HD2 -0.61 -0.01 -0.35 -0.04 7.28 6.27 3ddaA1 PHE 369 HE2 -0.13 0.03 -0.09 -0.04 7.38 7.14 3ddaA1 PHE 369 HZ -0.02 -0.09 -0.29 -0.04 7.32 6.87 3ddaA1 ASP 370 H 0.14 0.11 0.09 -0.55 8.40 8.19 3ddaA1 ASP 370 HA 0.17 0.06 0.47 -0.75 4.63 4.58 3ddaA1 ASP 370 HB2 -0.01 0.00 0.06 -0.04 2.71 2.73 3ddaA1 ASP 370 HB3 0.16 -0.01 -0.09 -0.04 2.70 2.72 3ddaA1 LYS 371 H 0.32 0.17 0.24 -0.55 8.42 8.59 3ddaA1 LYS 371 HA 0.26 0.21 0.89 -0.75 4.32 4.92 3ddaA1 LYS 371 HB2 0.16 -0.02 -0.16 -0.04 1.87 1.80 3ddaA1 LYS 371 HB3 0.10 -0.06 -0.50 -0.04 1.79 1.28 3ddaA1 LYS 371 HG2 0.20 0.13 -0.07 -0.04 1.46 1.67 3ddaA1 LYS 371 HG3 0.14 -0.30 -0.25 -0.04 1.46 1.00 3ddaA1 LYS 371 HD2 0.10 0.05 -0.16 -0.04 1.69 1.64 3ddaA1 LYS 371 HD3 0.18 0.14 -0.32 -0.04 1.68 1.64 3ddaA1 LYS 371 HE2 0.15 0.21 0.09 -0.04 2.99 3.39 3ddaA1 LYS 371 HE3 0.11 -0.35 -0.04 -0.04 2.99 2.67 3ddaA1 ALA 372 H 0.22 0.15 0.32 -0.55 8.40 8.54 3ddaA1 ALA 372 HA -0.71 0.20 0.65 -0.75 4.34 3.73 3ddaA1 ALA 372 HB3 -0.48 0.04 0.05 -0.04 1.41 0.98 3ddaA1 VAL 373 H -0.62 0.50 0.37 -0.55 8.24 7.95 3ddaA1 VAL 373 HA -0.19 0.26 1.14 -0.75 4.13 4.59 3ddaA1 VAL 373 HB 0.22 -0.02 -0.03 -0.04 2.12 2.25 3ddaA1 VAL 373 HG13 -0.44 -0.01 0.05 -0.04 0.97 0.54 3ddaA1 VAL 373 HG23 -0.34 0.02 -0.07 -0.04 0.95 0.52 3ddaA1 PHE 374 H -0.05 0.72 0.37 -0.55 8.34 8.82 3ddaA1 PHE 374 HA -0.08 0.21 1.08 -0.75 4.62 5.08 3ddaA1 PHE 374 HB2 0.04 -0.05 -0.10 -0.04 3.15 3.00 3ddaA1 PHE 374 HB3 0.10 0.06 -0.09 -0.04 3.06 3.09 3ddaA1 PHE 374 HD2 -0.05 -0.03 -0.41 -0.04 7.28 6.74 3ddaA1 PHE 374 HE2 -0.12 -0.04 -0.16 -0.04 7.38 7.02 3ddaA1 PHE 374 HZ -0.18 0.24 -0.07 -0.04 7.32 7.28 3ddaA1 LYS 375 H 0.09 0.59 0.38 -0.55 8.42 8.92 3ddaA1 LYS 375 HA -0.29 0.19 0.88 -0.75 4.32 4.35 3ddaA1 LYS 375 HB2 -0.07 -0.03 0.13 -0.04 1.87 1.86 3ddaA1 LYS 375 HB3 -0.05 -0.05 0.16 -0.04 1.79 1.81 3ddaA1 LYS 375 HG2 -0.12 -0.08 0.01 -0.04 1.46 1.23 3ddaA1 LYS 375 HG3 -0.22 0.11 -0.02 -0.04 1.46 1.30 3ddaA1 LYS 375 HD2 -1.10 0.24 0.22 -0.04 1.69 1.01 3ddaA1 LYS 375 HD3 -0.34 -0.09 0.04 -0.04 1.68 1.25 3ddaA1 LYS 375 HE2 -0.55 -0.11 0.04 -0.04 2.99 2.34 3ddaA1 LYS 375 HE3 -0.16 -0.09 0.03 -0.04 2.99 2.73 3ddaA1 ILE 376 H -0.25 0.62 0.22 -0.55 8.25 8.28 3ddaA1 ILE 376 HA -0.15 0.31 0.76 -0.75 4.18 4.35 3ddaA1 ILE 376 HB -0.00 -0.04 -0.01 -0.04 1.89 1.79 3ddaA1 ILE 376 HG12 -0.06 -0.07 -0.57 -0.04 1.49 0.75 3ddaA1 ILE 376 HG13 -0.09 -0.01 -0.39 -0.04 1.21 0.68 3ddaA1 ILE 376 HG23 0.05 0.04 -0.33 -0.04 0.93 0.65 3ddaA1 ILE 376 HD13 0.12 0.01 -0.26 -0.04 0.88 0.71 3ddaA1 ASN 377 H -0.09 0.32 0.01 -0.55 8.53 8.22 3ddaA1 ASN 377 HA -0.10 0.08 0.70 -0.75 4.76 4.69 3ddaA1 ASN 377 HB2 -0.08 0.07 -0.08 -0.04 2.88 2.75 3ddaA1 ASN 377 HB3 -0.06 0.05 0.14 -0.04 2.79 2.87 3ddaA1 ASN 377 HD21 -0.02 -0.04 -0.01 -0.04 7.03 6.92 3ddaA1 ASN 377 HD22 -0.03 0.04 -0.00 -0.04 7.74 7.71 3ddaA1 ILE 378 H -0.16 0.22 0.02 -0.55 8.25 7.78 3ddaA1 ILE 378 HA -0.13 0.22 0.59 -0.75 4.18 4.10 3ddaA1 ILE 378 HB -0.95 -0.01 0.01 -0.04 1.89 0.90 3ddaA1 ILE 378 HG12 -0.25 0.02 -0.00 -0.04 1.49 1.21 3ddaA1 ILE 378 HG13 -0.23 0.03 -0.35 -0.04 1.21 0.61 3ddaA1 ILE 378 HG23 -0.61 0.01 -0.09 -0.04 0.93 0.20 3ddaA1 ILE 378 HD13 -0.41 0.00 -0.05 -0.04 0.88 0.37 3ddaA1 VAL 379 H -0.07 -0.02 -0.25 -0.55 8.24 7.35 3ddaA1 VAL 379 HA -0.03 0.10 0.33 -0.75 4.13 3.78 3ddaA1 VAL 379 HB -0.02 -0.00 0.04 -0.04 2.12 2.09 3ddaA1 VAL 379 HG13 -0.00 -0.01 -0.12 -0.04 0.97 0.79 3ddaA1 VAL 379 HG23 -0.04 -0.04 -0.02 -0.04 0.95 0.82 3ddaA1 PRO 380 HA 0.01 0.03 0.52 -0.51 4.44 4.48 3ddaA1 PRO 380 HB2 0.01 -0.00 0.03 -0.04 2.28 2.27 3ddaA1 PRO 380 HB3 0.00 0.01 0.07 -0.04 2.02 2.06 3ddaA1 PRO 380 HG2 -0.01 0.09 0.02 -0.04 2.03 2.09 3ddaA1 PRO 380 HG3 -0.01 0.02 0.01 -0.04 2.03 2.01 3ddaA1 PRO 380 HD2 -0.02 0.35 -0.13 -0.04 3.68 3.84 3ddaA1 PRO 380 HD3 -0.02 -0.04 0.02 -0.04 3.65 3.56 3ddaA1 LYS 381 H 0.02 0.12 0.22 -0.55 8.42 8.23 3ddaA1 LYS 381 HA 0.04 0.40 0.47 -0.75 4.32 4.47 3ddaA1 LYS 381 HB2 0.02 -0.05 0.11 -0.04 1.87 1.91 3ddaA1 LYS 381 HB3 0.03 -0.01 0.06 -0.04 1.79 1.83 3ddaA1 LYS 381 HG2 0.04 0.06 0.12 -0.04 1.46 1.63 3ddaA1 LYS 381 HG3 0.03 0.03 0.14 -0.04 1.46 1.61 3ddaA1 LYS 381 HD2 0.03 -0.02 0.05 -0.04 1.69 1.71 3ddaA1 LYS 381 HD3 0.04 -0.02 0.04 -0.04 1.68 1.70 3ddaA1 LYS 381 HE2 0.04 -0.02 0.06 -0.04 2.99 3.04 3ddaA1 LYS 381 HE3 0.03 0.02 0.05 -0.04 2.99 3.05 3ddaA1 VAL 382 H 0.02 0.00 -0.33 -0.55 8.24 7.38 3ddaA1 VAL 382 HA 0.02 0.11 0.43 -0.75 4.13 3.94 3ddaA1 VAL 382 HB 0.02 0.03 0.06 -0.04 2.12 2.19 3ddaA1 VAL 382 HG13 0.01 -0.01 -0.01 -0.04 0.97 0.92 3ddaA1 VAL 382 HG23 0.01 -0.01 -0.13 -0.04 0.95 0.78 3ddaA1 ASN 383 H 0.04 0.36 -0.57 -0.55 8.53 7.81 3ddaA1 ASN 383 HA 0.07 0.15 0.89 -0.75 4.76 5.11 3ddaA1 ASN 383 HB2 0.03 0.16 0.10 -0.04 2.88 3.13 3ddaA1 ASN 383 HB3 0.08 -0.01 0.00 -0.04 2.79 2.82 3ddaA1 ASN 383 HD21 -0.03 -0.09 0.00 -0.04 7.03 6.87 3ddaA1 ASN 383 HD22 -0.02 0.42 0.15 -0.04 7.74 8.24 3ddaA1 TYR 384 H 0.09 0.43 0.07 -0.55 8.29 8.32 3ddaA1 TYR 384 HA -0.12 0.33 0.56 -0.75 4.56 4.58 3ddaA1 TYR 384 HB2 -0.35 0.04 -0.43 -0.04 3.06 2.27 3ddaA1 TYR 384 HB3 -0.19 0.17 -0.00 -0.04 2.98 2.92 3ddaA1 TYR 384 HD2 -1.08 0.07 -0.31 -0.04 7.15 5.78 3ddaA1 TYR 384 HE2 -0.41 -0.04 -0.10 -0.04 6.85 6.26 3ddaA1 THR 385 H -0.46 0.42 0.19 -0.55 8.28 7.88 3ddaA1 THR 385 HA -0.01 0.31 1.02 -0.75 4.39 4.95 3ddaA1 THR 385 HB 0.03 -0.08 0.14 -0.04 4.32 4.38 3ddaA1 THR 385 HG23 0.01 0.03 -0.15 -0.04 1.22 1.07 3ddaA1 ILE 386 H -0.09 0.19 0.15 -0.55 8.25 7.96 3ddaA1 ILE 386 HA -0.17 0.11 0.39 -0.75 4.18 3.75 3ddaA1 ILE 386 HB -0.62 -0.06 0.12 -0.04 1.89 1.29 3ddaA1 ILE 386 HG12 -0.09 0.10 0.08 -0.04 1.49 1.53 3ddaA1 ILE 386 HG13 -0.07 -0.04 0.11 -0.04 1.21 1.17 3ddaA1 ILE 386 HG23 -0.64 0.02 -0.32 -0.04 0.93 -0.05 3ddaA1 ILE 386 HD13 -0.04 0.01 0.02 -0.04 0.88 0.83 3ddaA1 TYR 387 H -0.10 -0.02 -0.17 -0.55 8.29 7.45 3ddaA1 TYR 387 HA 0.03 0.28 0.69 -0.75 4.56 4.81 3ddaA1 TYR 387 HB2 -0.01 -0.06 0.02 -0.04 3.06 2.98 3ddaA1 TYR 387 HB3 0.02 0.06 0.05 -0.04 2.98 3.07 3ddaA1 TYR 387 HD2 0.02 0.02 0.01 -0.04 7.15 7.16 3ddaA1 TYR 387 HE2 0.03 0.04 -0.01 -0.04 6.85 6.87 3ddaA1 ASP 388 H -0.06 -0.05 -0.17 -0.55 8.40 7.57 3ddaA1 ASP 388 HA 0.02 0.38 1.02 -0.75 4.63 5.29 3ddaA1 ASP 388 HB2 -0.03 -0.04 -0.22 -0.04 2.71 2.38 3ddaA1 ASP 388 HB3 0.01 0.24 -0.29 -0.04 2.70 2.62 3ddaA1 GLY 389 H -0.46 0.48 -0.02 -0.55 8.43 7.88 3ddaA1 GLY 389 HA2 -2.06 0.09 0.33 -0.51 4.01 1.86 3ddaA1 GLY 389 HA3 -0.54 0.01 0.47 -0.51 4.01 3.44 3ddaA1 PHE 390 H 0.00 0.08 0.19 -0.55 8.34 8.06 3ddaA1 PHE 390 HA 0.06 0.34 0.63 -0.75 4.62 4.89 3ddaA1 PHE 390 HB2 0.19 -0.12 -0.13 -0.04 3.15 3.05 3ddaA1 PHE 390 HB3 0.18 0.11 -0.06 -0.04 3.06 3.25 3ddaA1 PHE 390 HD2 0.19 0.07 0.02 -0.04 7.28 7.52 3ddaA1 PHE 390 HE2 0.05 0.02 -0.07 -0.04 7.38 7.33 3ddaA1 PHE 390 HZ 0.02 -0.03 -0.10 -0.04 7.32 7.17 3ddaA1 ASN 391 H 0.12 0.32 -0.09 -0.55 8.53 8.33 3ddaA1 ASN 391 HA 0.14 0.09 0.51 -0.75 4.76 4.75 3ddaA1 ASN 391 HB2 0.12 0.17 0.25 -0.04 2.88 3.38 3ddaA1 ASN 391 HB3 0.10 0.11 0.19 -0.04 2.79 3.16 3ddaA1 ASN 391 HD21 0.40 -0.12 0.11 -0.04 7.03 7.38 3ddaA1 ASN 391 HD22 0.27 0.25 0.14 -0.04 7.74 8.36 3ddaA1 LEU 392 H 0.08 0.46 -0.24 -0.55 8.37 8.12 3ddaA1 LEU 392 HA 0.02 -0.05 0.16 -0.75 4.35 3.73 3ddaA1 LEU 392 HB2 0.04 -0.14 -0.03 -0.04 1.64 1.47 3ddaA1 LEU 392 HB3 0.03 0.05 -0.13 -0.04 1.64 1.55 3ddaA1 LEU 392 HG 0.07 0.20 -0.15 -0.04 1.64 1.72 3ddaA1 LEU 392 HD13 0.04 -0.02 -0.22 -0.04 0.93 0.70 3ddaA1 LEU 392 HD23 -0.01 -0.03 -0.28 -0.04 0.89 0.54 3ddaA1 ARG 393 H 0.02 0.08 0.12 -0.55 8.46 8.12 3ddaA1 ARG 393 HA 0.01 0.02 0.44 -0.75 4.34 4.06 3ddaA1 ARG 393 HB2 0.01 -0.03 0.08 -0.04 1.90 1.91 3ddaA1 ARG 393 HB3 0.02 0.09 0.13 -0.04 1.80 1.99 3ddaA1 ARG 393 HG2 0.02 -0.05 0.05 -0.04 1.67 1.65 3ddaA1 ARG 393 HG3 0.01 0.02 -0.20 -0.04 1.67 1.46 3ddaA1 ARG 393 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.13 3ddaA1 ARG 393 HD3 -0.00 0.00 -0.03 -0.04 3.22 3.15 3ddaA1 ASN 394 H 0.01 0.10 0.19 -0.55 8.53 8.28 3ddaA1 ASN 394 HA 0.00 -0.01 0.35 -0.75 4.76 4.35 3ddaA1 ASN 394 HB2 0.01 0.20 -0.07 -0.04 2.88 2.97 3ddaA1 ASN 394 HB3 0.00 -0.02 0.20 -0.04 2.79 2.94 3ddaA1 ASN 394 HD21 -0.00 0.01 -0.06 -0.04 7.03 6.93 3ddaA1 ASN 394 HD22 0.00 0.06 -0.16 -0.04 7.74 7.60 3ddaA1 THR 395 H 0.01 0.21 -0.02 -0.55 8.28 7.93 3ddaA1 THR 395 HA 0.01 0.17 0.63 -0.75 4.39 4.45 3ddaA1 THR 395 HB 0.02 -0.06 0.13 -0.04 4.32 4.37 3ddaA1 THR 395 HG23 0.02 0.11 -0.34 -0.04 1.22 0.97 3ddaA1 ASN 396 H 0.02 0.23 0.13 -0.55 8.53 8.36 3ddaA1 ASN 396 HA 0.01 0.08 0.45 -0.75 4.76 4.54 3ddaA1 ASN 396 HB2 0.01 0.02 0.13 -0.04 2.88 3.00 3ddaA1 ASN 396 HB3 0.01 0.01 0.12 -0.04 2.79 2.89 3ddaA1 ASN 396 HD21 0.01 0.08 -0.09 -0.04 7.03 6.99 3ddaA1 ASN 396 HD22 0.01 -0.02 -0.06 -0.04 7.74 7.63 3ddaA1 LEU 397 H 0.03 0.06 -0.54 -0.55 8.37 7.38 3ddaA1 LEU 397 HA 0.05 0.13 0.56 -0.75 4.35 4.34 3ddaA1 LEU 397 HB2 0.06 0.07 -0.02 -0.04 1.64 1.72 3ddaA1 LEU 397 HB3 0.10 -0.02 0.06 -0.04 1.64 1.74 3ddaA1 LEU 397 HG 0.04 -0.13 -0.07 -0.04 1.64 1.44 3ddaA1 LEU 397 HD13 0.08 0.04 0.05 -0.04 0.93 1.06 3ddaA1 LEU 397 HD23 0.05 0.03 -0.29 -0.04 0.89 0.64 3ddaA1 ALA 398 H 0.02 0.31 -0.29 -0.55 8.40 7.90 3ddaA1 ALA 398 HA 0.03 0.20 0.08 -0.75 4.34 3.90 3ddaA1 ALA 398 HB3 0.01 0.01 0.09 -0.04 1.41 1.47 3ddaA1 ALA 399 H -0.00 0.14 -0.16 -0.55 8.40 7.82 3ddaA1 ALA 399 HA -0.10 0.21 0.82 -0.75 4.34 4.51 3ddaA1 ALA 399 HB3 -0.04 0.01 0.04 -0.04 1.41 1.38 3ddaA1 ASN 400 H -0.21 0.18 0.16 -0.55 8.53 8.11 3ddaA1 ASN 400 HA -0.29 0.05 0.32 -0.75 4.76 4.08 3ddaA1 ASN 400 HB2 0.03 0.14 -0.14 -0.04 2.88 2.87 3ddaA1 ASN 400 HB3 0.07 -0.00 0.15 -0.04 2.79 2.97 3ddaA1 ASN 400 HD21 -0.01 0.01 -0.04 -0.04 7.03 6.96 3ddaA1 ASN 400 HD22 0.01 0.05 -0.11 -0.04 7.74 7.65 3ddaA1 PHE 401 H -0.33 0.19 -0.39 -0.55 8.34 7.26 3ddaA1 PHE 401 HA 0.13 0.11 0.28 -0.75 4.62 4.38 3ddaA1 PHE 401 HB2 0.14 0.16 0.04 -0.04 3.15 3.44 3ddaA1 PHE 401 HB3 0.16 -0.09 0.18 -0.04 3.06 3.28 3ddaA1 PHE 401 HD2 0.02 0.07 -0.08 -0.04 7.28 7.25 3ddaA1 PHE 401 HE2 0.03 0.15 -0.24 -0.04 7.38 7.27 3ddaA1 PHE 401 HZ 0.02 0.04 -0.17 -0.04 7.32 7.17 3ddaA1 ASN 402 H 0.11 0.58 -0.37 -0.55 8.53 8.30 3ddaA1 ASN 402 HA 0.14 -0.01 0.36 -0.75 4.76 4.48 3ddaA1 ASN 402 HB2 0.06 0.02 0.12 -0.04 2.88 3.04 3ddaA1 ASN 402 HB3 0.05 -0.07 0.01 -0.04 2.79 2.75 3ddaA1 ASN 402 HD21 0.02 -0.16 -0.00 -0.04 7.03 6.85 3ddaA1 ASN 402 HD22 0.03 0.47 0.17 -0.04 7.74 8.37 3ddaA1 GLY 403 H 0.17 0.25 -0.31 -0.55 8.43 7.99 3ddaA1 GLY 403 HA2 0.14 0.08 0.42 -0.51 4.01 4.14 3ddaA1 GLY 403 HA3 0.22 0.12 -0.12 -0.51 4.01 3.72 3ddaA1 GLN 404 H 0.26 0.26 -0.30 -0.55 8.47 8.15 3ddaA1 GLN 404 HA -0.02 0.16 0.59 -0.75 4.36 4.33 3ddaA1 GLN 404 HB2 0.38 0.09 0.11 -0.04 2.15 2.70 3ddaA1 GLN 404 HB3 0.24 -0.03 0.18 -0.04 2.02 2.37 3ddaA1 GLN 404 HG2 0.41 0.05 0.02 -0.04 2.40 2.84 3ddaA1 GLN 404 HG3 0.36 -0.09 0.01 -0.04 2.39 2.64 3ddaA1 GLN 404 HE21 0.20 0.36 0.21 -0.04 6.97 7.70 3ddaA1 GLN 404 HE22 0.34 0.43 0.18 -0.04 7.69 8.61 3ddaA1 ASN 405 H 0.03 0.27 -0.46 -0.55 8.53 7.83 3ddaA1 ASN 405 HA -0.91 0.03 0.58 -0.75 4.76 3.71 3ddaA1 ASN 405 HB2 -0.06 0.12 0.12 -0.04 2.88 3.02 3ddaA1 ASN 405 HB3 -0.11 0.16 0.30 -0.04 2.79 3.10 3ddaA1 ASN 405 HD21 -0.17 -0.03 0.01 -0.04 7.03 6.80 3ddaA1 ASN 405 HD22 -0.04 0.11 0.01 -0.04 7.74 7.79 3ddaA1 THR 406 H -0.68 0.67 0.37 -0.55 8.28 8.10 3ddaA1 THR 406 HA -0.54 0.16 0.11 -0.75 4.39 3.37 3ddaA1 THR 406 HB -0.70 -0.03 -0.02 -0.04 4.32 3.54 3ddaA1 THR 406 HG23 -1.77 0.02 -0.13 -0.04 1.22 -0.70 3ddaA1 GLU 407 H -0.31 -0.02 -0.40 -0.55 8.60 7.33 3ddaA1 GLU 407 HA -0.10 0.17 0.62 -0.75 4.29 4.22 3ddaA1 GLU 407 HB2 -0.18 -0.07 0.06 -0.04 2.09 1.86 3ddaA1 GLU 407 HB3 -0.10 0.03 -0.01 -0.04 1.99 1.87 3ddaA1 GLU 407 HG2 -0.09 0.06 -0.03 -0.04 2.34 2.24 3ddaA1 GLU 407 HG3 -0.18 -0.00 -0.08 -0.04 2.34 2.04 3ddaA1 ILE 408 H -0.15 0.03 -0.09 -0.55 8.25 7.48 3ddaA1 ILE 408 HA -0.04 0.07 0.50 -0.75 4.18 3.96 3ddaA1 ILE 408 HB -0.05 0.17 0.20 -0.04 1.89 2.17 3ddaA1 ILE 408 HG12 -0.03 0.00 0.02 -0.04 1.49 1.44 3ddaA1 ILE 408 HG13 -0.08 -0.12 0.05 -0.04 1.21 1.02 3ddaA1 ILE 408 HG23 0.00 -0.00 -0.11 -0.04 0.93 0.78 3ddaA1 ILE 408 HD13 0.00 0.01 0.04 -0.04 0.88 0.89 3ddaA1 ASN 409 H -0.04 0.76 0.00 -0.55 8.53 8.70 3ddaA1 ASN 409 HA 0.02 0.06 0.68 -0.75 4.76 4.77 3ddaA1 ASN 409 HB2 0.06 0.03 0.10 -0.04 2.88 3.02 3ddaA1 ASN 409 HB3 0.14 0.16 0.08 -0.04 2.79 3.13 3ddaA1 ASN 409 HD21 0.05 0.01 0.13 -0.04 7.03 7.18 3ddaA1 ASN 409 HD22 0.10 0.52 0.22 -0.04 7.74 8.54 3ddaA1 ASN 410 H -0.01 0.32 -0.76 -0.55 8.53 7.54 3ddaA1 ASN 410 HA 0.06 0.24 0.36 -0.75 4.76 4.67 3ddaA1 ASN 410 HB2 0.00 -0.04 0.10 -0.04 2.88 2.90 3ddaA1 ASN 410 HB3 -0.02 0.16 0.10 -0.04 2.79 2.98 3ddaA1 ASN 410 HD21 -0.01 -0.07 0.04 -0.04 7.03 6.95 3ddaA1 ASN 410 HD22 -0.01 0.16 -0.07 -0.04 7.74 7.78 3ddaA1 MET 411 H -0.01 0.08 -0.29 -0.55 8.47 7.70 3ddaA1 MET 411 HA -0.03 0.08 0.41 -0.75 4.52 4.23 3ddaA1 MET 411 HB2 -0.03 0.01 0.01 -0.04 2.15 2.10 3ddaA1 MET 411 HB3 -0.03 -0.00 0.04 -0.04 2.03 2.00 3ddaA1 MET 411 HG2 -0.01 -0.02 0.03 -0.04 2.63 2.58 3ddaA1 MET 411 HG3 -0.01 -0.01 0.02 -0.04 2.56 2.52 3ddaA1 MET 411 HE3 -0.01 -0.00 -0.10 -0.04 2.10 1.95 3ddaA1 ASN 412 H -0.15 0.43 -0.40 -0.55 8.53 7.87 3ddaA1 ASN 412 HA -0.27 0.12 0.79 -0.75 4.76 4.65 3ddaA1 ASN 412 HB2 -0.53 0.18 0.10 -0.04 2.88 2.59 3ddaA1 ASN 412 HB3 -0.99 -0.06 0.11 -0.04 2.79 1.80 3ddaA1 ASN 412 HD21 -0.00 0.03 0.03 -0.04 7.03 7.04 3ddaA1 ASN 412 HD22 -0.06 -0.04 -0.00 -0.04 7.74 7.60 3ddaA1 PHE 413 H -0.09 0.49 -0.21 -0.55 8.34 7.98 3ddaA1 PHE 413 HA -0.11 0.30 0.93 -0.75 4.62 5.00 3ddaA1 PHE 413 HB2 -0.33 0.04 0.00 -0.04 3.15 2.83 3ddaA1 PHE 413 HB3 -0.53 -0.11 -0.10 -0.04 3.06 2.28 3ddaA1 PHE 413 HD2 -0.37 0.05 -0.16 -0.04 7.28 6.75 3ddaA1 PHE 413 HE2 -0.52 0.04 -0.14 -0.04 7.38 6.72 3ddaA1 PHE 413 HZ -1.46 0.01 -0.05 -0.04 7.32 5.78 3ddaA1 THR 414 H 0.17 0.38 0.21 -0.55 8.28 8.49 3ddaA1 THR 414 HA 0.10 0.19 0.89 -0.75 4.39 4.81 3ddaA1 THR 414 HB 0.02 -0.09 0.17 -0.04 4.32 4.38 3ddaA1 THR 414 HG23 0.02 0.01 -0.11 -0.04 1.22 1.10 3ddaA1 LYS 415 H 0.13 0.18 0.07 -0.55 8.42 8.25 3ddaA1 LYS 415 HA -0.27 0.09 0.64 -0.75 4.32 4.04 3ddaA1 LYS 415 HB2 0.03 0.02 0.04 -0.04 1.87 1.92 3ddaA1 LYS 415 HB3 -0.06 -0.01 0.10 -0.04 1.79 1.79 3ddaA1 LYS 415 HG2 -0.30 -0.05 -0.30 -0.04 1.46 0.77 3ddaA1 LYS 415 HG3 -0.68 0.02 -0.01 -0.04 1.46 0.74 3ddaA1 LYS 415 HD2 -0.13 -0.03 -0.07 -0.04 1.69 1.42 3ddaA1 LYS 415 HD3 -0.25 -0.01 -0.12 -0.04 1.68 1.26 3ddaA1 LYS 415 HE2 -0.36 0.03 -0.04 -0.04 2.99 2.58 3ddaA1 LYS 415 HE3 0.02 -0.03 -0.06 -0.04 2.99 2.88 3ddaA1 LEU 416 H -0.31 0.63 0.51 -0.55 8.37 8.66 3ddaA1 LEU 416 HA -0.09 0.15 0.83 -0.75 4.35 4.48 3ddaA1 LEU 416 HB2 -0.50 0.01 0.06 -0.04 1.64 1.17 3ddaA1 LEU 416 HB3 -0.26 -0.03 0.06 -0.04 1.64 1.38 3ddaA1 LEU 416 HG -0.10 0.08 0.03 -0.04 1.64 1.61 3ddaA1 LEU 416 HD13 -0.08 -0.02 -0.10 -0.04 0.93 0.69 3ddaA1 LEU 416 HD23 0.01 0.00 -0.08 -0.04 0.89 0.78 3ddaA1 LYS 417 H -0.41 0.22 0.25 -0.55 8.42 7.92 3ddaA1 LYS 417 HA -0.21 0.11 0.60 -0.75 4.32 4.07 3ddaA1 LYS 417 HB2 -0.07 0.11 -0.19 -0.04 1.87 1.68 3ddaA1 LYS 417 HB3 -0.40 -0.13 -0.00 -0.04 1.79 1.22 3ddaA1 LYS 417 HG2 -0.40 0.08 -0.23 -0.04 1.46 0.87 3ddaA1 LYS 417 HG3 -0.10 0.00 0.13 -0.04 1.46 1.45 3ddaA1 LYS 417 HD2 0.19 -0.08 0.07 -0.04 1.69 1.83 3ddaA1 LYS 417 HD3 0.27 -0.02 0.04 -0.04 1.68 1.93 3ddaA1 LYS 417 HE2 0.20 0.10 0.07 -0.04 2.99 3.32 3ddaA1 LYS 417 HE3 0.07 -0.05 0.06 -0.04 2.99 3.03 3ddaA1 ASN 418 H -0.25 0.21 0.18 -0.55 8.53 8.12 3ddaA1 ASN 418 HA -0.39 0.17 0.99 -0.75 4.76 4.78 3ddaA1 ASN 418 HB2 -0.14 -0.01 0.15 -0.04 2.88 2.84 3ddaA1 ASN 418 HB3 -0.11 0.06 0.03 -0.04 2.79 2.73 3ddaA1 ASN 418 HD21 -0.10 -0.02 -0.03 -0.04 7.03 6.84 3ddaA1 ASN 418 HD22 -0.11 0.01 -0.01 -0.04 7.74 7.59 3ddaA1 PHE 419 H -0.13 0.72 0.23 -0.55 8.34 8.60 3ddaA1 PHE 419 HA -0.15 0.25 0.81 -0.75 4.62 4.78 3ddaA1 PHE 419 HB2 0.11 0.08 -0.39 -0.04 3.15 2.91 3ddaA1 PHE 419 HB3 -0.18 -0.06 -0.16 -0.04 3.06 2.62 3ddaA1 PHE 419 HD2 -0.03 0.05 -0.35 -0.04 7.28 6.90 3ddaA1 PHE 419 HE2 0.05 0.09 -0.19 -0.04 7.38 7.28 3ddaA1 PHE 419 HZ 0.00 -0.03 -0.21 -0.04 7.32 7.04 3ddaA1 THR 420 H 0.12 0.12 0.16 -0.55 8.28 8.13 3ddaA1 THR 420 HA 0.39 0.10 0.46 -0.75 4.39 4.58 3ddaA1 THR 420 HB 0.05 -0.09 0.07 -0.04 4.32 4.31 3ddaA1 THR 420 HG23 0.03 -0.02 -0.43 -0.04 1.22 0.75 3ddaA1 GLY 421 H 0.22 0.46 0.34 -0.55 8.43 8.90 3ddaA1 GLY 421 HA2 0.05 -0.05 0.37 -0.51 4.01 3.87 3ddaA1 GLY 421 HA3 0.03 0.12 0.58 -0.51 4.01 4.23 3ddaA1 LEU 422 H -0.03 0.46 -0.26 -0.55 8.37 8.00 3ddaA1 LEU 422 HA -0.05 0.14 0.67 -0.75 4.35 4.36 3ddaA1 LEU 422 HB2 -0.31 0.07 0.04 -0.04 1.64 1.40 3ddaA1 LEU 422 HB3 -0.13 -0.01 0.08 -0.04 1.64 1.54 3ddaA1 LEU 422 HG -0.05 0.06 -0.33 -0.04 1.64 1.28 3ddaA1 LEU 422 HD13 -0.02 0.00 0.10 -0.04 0.93 0.97 3ddaA1 LEU 422 HD23 -0.04 -0.02 -0.11 -0.04 0.89 0.69 3ddaA1 PHE 423 H 0.11 0.04 -0.11 -0.55 8.34 7.83 3ddaA1 PHE 423 HA -0.02 0.11 0.23 -0.75 4.62 4.19 3ddaA1 PHE 423 HB2 -0.15 -0.03 0.03 -0.04 3.15 2.96 3ddaA1 PHE 423 HB3 -0.05 0.02 0.05 -0.04 3.06 3.04 3ddaA1 PHE 423 HD2 -0.02 -0.04 0.08 -0.04 7.28 7.26 3ddaA1 PHE 423 HE2 0.04 -0.02 -0.11 -0.04 7.38 7.25 3ddaA1 PHE 423 HZ 0.11 0.09 -0.07 -0.04 7.32 7.41