============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 77 rings ring int. center anis. iso. PHE 19 1.000 19.263 47.410 21.363 -99.200 -91.000 TYR 23 0.840 28.171 56.527 19.626 -99.200 -91.000 TYR 37 0.840 18.249 51.818 14.873 -99.200 -91.000 PHE 39 1.000 21.180 49.222 8.864 -99.200 -91.000 TYR 66 0.840 30.281 57.000 -3.722 -99.200 -91.000 PHE 76 1.000 13.357 57.907 11.616 -99.200 -91.000 HIS 77 0.900 10.444 51.313 14.543 -99.200 -91.000 PHE 89 1.000 21.473 63.122 14.341 -99.200 -91.000 TYR 91 0.840 25.897 57.776 6.296 -99.200 -91.000 TYR 99 0.840 32.315 58.571 16.531 -99.200 -91.000 TYR 107 0.840 30.630 56.268 9.755 -99.200 -91.000 TYR 119 0.840 11.473 62.856 0.762 -99.200 -91.000 PHE 123 1.000 26.359 60.063 2.122 -99.200 -91.000 TYR 127 0.840 41.037 59.089 2.368 -99.200 -91.000 PHE 132 1.000 30.265 56.892 1.684 -99.200 -91.000 TYR 133 0.840 28.223 51.304 -3.796 -99.200 -91.000 HIS 146 0.900 11.680 62.768 14.199 -99.200 -91.000 PHE 161 1.000 17.335 56.567 19.273 -99.200 -91.000 PHE 172 1.000 10.587 41.903 12.809 -99.200 -91.000 PHE 174 1.000 13.236 48.282 23.482 -99.200 -91.000 TRP 177 1.040 17.989 44.450 26.998 -99.200 -91.000 TRP6 177 1.020 19.674 45.933 26.269 -99.200 -91.000 TYR 182 0.840 12.022 39.103 27.884 -99.200 -91.000 TYR 191 0.840 10.638 47.423 6.585 -99.200 -91.000 PHE 192 1.000 11.961 50.736 3.199 -99.200 -91.000 TYR 197 0.840 5.267 37.561 4.667 -99.200 -91.000 TYR 203 0.840 19.735 38.489 19.946 -99.200 -91.000 PHE 223 1.000 17.199 31.385 13.137 -99.200 -91.000 PHE 224 1.000 21.776 28.076 20.172 -99.200 -91.000 TYR 231 0.840 23.840 18.558 11.722 -99.200 -91.000 PHE 237 1.000 17.261 18.817 20.008 -99.200 -91.000 TYR 250 0.840 40.051 36.145 11.325 -99.200 -91.000 TYR 252 0.840 40.847 37.211 17.017 -99.200 -91.000 TRP 255 1.040 49.124 35.485 20.423 -99.200 -91.000 TRP6 255 1.020 48.872 33.988 22.207 -99.200 -91.000 PHE 262 1.000 51.099 37.319 25.197 -99.200 -91.000 TYR 293 0.840 47.046 27.010 8.085 -99.200 -91.000 TRP 301 1.040 35.588 40.642 -3.483 -99.200 -91.000 TRP6 301 1.020 37.468 42.022 -3.847 -99.200 -91.000 TYR 303 0.840 41.245 32.244 1.767 -99.200 -91.000 PHE 312 1.000 54.931 31.467 11.786 -99.200 -91.000 TYR 314 0.840 52.013 20.189 18.097 -99.200 -91.000 TRP 328 1.040 60.689 34.537 26.892 -99.200 -91.000 TRP6 328 1.020 59.758 35.210 28.960 -99.200 -91.000 PHE 344 1.000 55.584 33.590 27.528 -99.200 -91.000 PHE 346 1.000 49.278 33.727 28.304 -99.200 -91.000 TRP 382 1.040 28.942 39.535 23.389 -99.200 -91.000 TRP6 382 1.020 30.892 38.866 22.241 -99.200 -91.000 TRP 394 1.040 43.164 48.976 23.814 -99.200 -91.000 TRP6 394 1.020 43.545 51.215 24.444 -99.200 -91.000 PHE 396 1.000 43.074 41.923 24.771 -99.200 -91.000 TRP 403 1.040 38.345 40.365 14.237 -99.200 -91.000 TRP6 403 1.020 37.399 42.323 15.141 -99.200 -91.000 PHE 408 1.000 35.813 47.068 -0.280 -99.200 -91.000 TYR 412 0.840 43.204 52.187 7.611 -99.200 -91.000 PHE 415 1.000 45.003 42.062 11.520 -99.200 -91.000 HIS 416 0.900 47.336 52.227 9.091 -99.200 -91.000 TYR 426 0.840 38.998 45.627 19.823 -99.200 -91.000 TRP 428 1.040 47.443 48.542 22.355 -99.200 -91.000 TRP6 428 1.020 48.421 50.626 22.864 -99.200 -91.000 TYR 429 0.840 50.507 43.809 13.087 -99.200 -91.000 TYR 450 0.840 41.498 45.860 -2.223 -99.200 -91.000 TYR 454 0.840 44.369 43.933 1.394 -99.200 -91.000 TYR 458 0.840 45.119 38.553 2.512 -99.200 -91.000 TYR 467 0.840 43.909 39.046 15.515 -99.200 -91.000 PHE 469 1.000 45.396 35.193 11.616 -99.200 -91.000 TYR 471 0.840 37.490 27.507 15.290 -99.200 -91.000 TYR 472 0.840 39.610 30.516 7.472 -99.200 -91.000 HIS 476 0.900 27.037 23.144 11.899 -99.200 -91.000 TYR 486 0.840 17.567 30.735 6.759 -99.200 -91.000 TYR 488 0.840 24.533 30.453 5.691 -99.200 -91.000 HIS 489 0.900 24.070 37.976 4.579 -99.200 -91.000 TYR 495 0.840 19.736 39.212 3.583 -99.200 -91.000 TRP 500 1.040 13.696 34.793 7.438 -99.200 -91.000 TRP6 500 1.020 14.960 34.331 9.386 -99.200 -91.000 TRP 501 1.040 6.407 32.668 4.054 -99.200 -91.000 TRP6 501 1.020 4.951 30.927 3.543 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xocA1 LYS 17 HA -0.12 -0.08 0.18 -0.75 4.32 3.54 1xocA1 LYS 17 HB2 -0.03 -0.06 0.04 -0.04 1.87 1.78 1xocA1 LYS 17 HB3 -0.11 0.03 0.05 -0.04 1.79 1.71 1xocA1 LYS 17 HG2 0.19 -0.03 -0.05 -0.04 1.46 1.52 1xocA1 LYS 17 HG3 0.22 -0.00 -0.21 -0.04 1.46 1.42 1xocA1 LYS 17 HD2 0.09 0.01 0.00 -0.04 1.69 1.75 1xocA1 LYS 17 HD3 0.05 -0.02 0.01 -0.04 1.68 1.68 1xocA1 LYS 17 HE2 0.11 -0.01 -0.01 -0.04 2.99 3.03 1xocA1 LYS 17 HE3 0.11 -0.02 -0.01 -0.04 2.99 3.03 1xocA1 PRO 18 HA -3.54 -0.03 0.39 -0.51 4.44 0.75 1xocA1 PRO 18 HB2 -1.01 0.02 -0.04 -0.04 2.28 1.21 1xocA1 PRO 18 HB3 -2.30 0.05 -0.00 -0.04 2.02 -0.27 1xocA1 PRO 18 HG2 -0.32 0.03 0.04 -0.04 2.03 1.73 1xocA1 PRO 18 HG3 -0.58 -0.02 0.03 -0.04 2.03 1.43 1xocA1 PRO 18 HD2 -0.32 0.10 0.13 -0.04 3.68 3.55 1xocA1 PRO 18 HD3 -0.28 0.03 0.14 -0.04 3.65 3.50 1xocA1 GLN 19 H -0.96 0.12 0.12 -0.55 8.47 7.22 1xocA1 GLN 19 HA -0.17 0.10 0.77 -0.75 4.36 4.30 1xocA1 GLN 19 HB2 0.25 0.04 0.08 -0.04 2.15 2.48 1xocA1 GLN 19 HB3 0.06 0.05 -0.00 -0.04 2.02 2.08 1xocA1 GLN 19 HG2 -0.15 0.23 -0.07 -0.04 2.40 2.37 1xocA1 GLN 19 HG3 0.19 -0.17 0.07 -0.04 2.39 2.45 1xocA1 GLN 19 HE21 -0.05 -0.10 -0.02 -0.04 6.97 6.77 1xocA1 GLN 19 HE22 -0.14 0.25 -0.18 -0.04 7.69 7.57 1xocA1 GLN 20 H 0.02 0.08 0.17 -0.55 8.47 8.19 1xocA1 GLN 20 HA 0.23 0.14 0.67 -0.75 4.36 4.65 1xocA1 GLN 20 HB2 0.09 -0.01 0.12 -0.04 2.15 2.31 1xocA1 GLN 20 HB3 0.06 -0.09 0.08 -0.04 2.02 2.02 1xocA1 GLN 20 HG2 0.07 -0.01 0.06 -0.04 2.40 2.48 1xocA1 GLN 20 HG3 0.10 0.15 0.15 -0.04 2.39 2.75 1xocA1 GLN 20 HE21 0.01 -0.06 -0.01 -0.04 6.97 6.87 1xocA1 GLN 20 HE22 0.03 -0.05 -0.03 -0.04 7.69 7.59 1xocA1 GLY 21 H 0.15 0.90 0.29 -0.55 8.43 9.22 1xocA1 GLY 21 HA2 0.07 -0.08 0.36 -0.51 4.01 3.86 1xocA1 GLY 21 HA3 0.08 0.16 0.90 -0.51 4.01 4.64 1xocA1 GLY 22 H 0.06 0.07 0.18 -0.55 8.43 8.20 1xocA1 GLY 22 HA2 0.05 0.02 0.37 -0.51 4.01 3.94 1xocA1 GLY 22 HA3 0.09 0.23 0.57 -0.51 4.01 4.40 1xocA1 ASP 23 H 0.04 0.28 0.17 -0.55 8.40 8.34 1xocA1 ASP 23 HA 0.02 0.20 0.97 -0.75 4.63 5.07 1xocA1 ASP 23 HB2 0.00 0.02 0.07 -0.04 2.71 2.76 1xocA1 ASP 23 HB3 -0.01 0.04 -0.04 -0.04 2.70 2.65 1xocA1 LEU 24 H -0.00 0.60 0.31 -0.55 8.37 8.73 1xocA1 LEU 24 HA 0.06 0.18 0.95 -0.75 4.35 4.78 1xocA1 LEU 24 HB2 0.06 0.05 0.04 -0.04 1.64 1.75 1xocA1 LEU 24 HB3 -0.06 -0.06 0.12 -0.04 1.64 1.61 1xocA1 LEU 24 HG 0.10 -0.06 -0.15 -0.04 1.64 1.49 1xocA1 LEU 24 HD13 0.21 0.04 -0.02 -0.04 0.93 1.11 1xocA1 LEU 24 HD23 -0.06 -0.00 -0.07 -0.04 0.89 0.72 1xocA1 VAL 25 H 0.05 0.21 0.09 -0.55 8.24 8.04 1xocA1 VAL 25 HA -0.01 0.20 1.02 -0.75 4.13 4.59 1xocA1 VAL 25 HB -0.00 -0.08 0.15 -0.04 2.12 2.14 1xocA1 VAL 25 HG13 -0.03 0.03 -0.05 -0.04 0.97 0.87 1xocA1 VAL 25 HG23 -0.04 0.02 -0.20 -0.04 0.95 0.69 1xocA1 VAL 26 H 0.01 0.76 0.31 -0.55 8.24 8.77 1xocA1 VAL 26 HA 0.22 0.19 0.75 -0.75 4.13 4.54 1xocA1 VAL 26 HB 0.01 -0.03 0.15 -0.04 2.12 2.21 1xocA1 VAL 26 HG13 0.13 -0.00 -0.18 -0.04 0.97 0.88 1xocA1 VAL 26 HG23 -0.06 -0.00 -0.11 -0.04 0.95 0.74 1xocA1 GLY 27 H 0.19 0.67 0.44 -0.55 8.43 9.18 1xocA1 GLY 27 HA2 -0.07 0.21 0.78 -0.51 4.01 4.42 1xocA1 GLY 27 HA3 -0.04 -0.03 0.39 -0.51 4.01 3.82 1xocA1 SER 28 H -0.12 0.73 0.36 -0.55 8.46 8.89 1xocA1 SER 28 HA -0.02 0.11 0.82 -0.75 4.49 4.65 1xocA1 SER 28 HB2 -0.84 0.07 -0.12 -0.04 3.95 3.01 1xocA1 SER 28 HB3 -0.44 0.07 -0.10 -0.04 3.93 3.43 1xocA1 ILE 29 H -0.02 0.15 0.10 -0.55 8.25 7.93 1xocA1 ILE 29 HA 0.01 0.30 0.55 -0.75 4.18 4.28 1xocA1 ILE 29 HB -0.01 -0.06 0.12 -0.04 1.89 1.90 1xocA1 ILE 29 HG12 -0.10 0.02 0.03 -0.04 1.49 1.39 1xocA1 ILE 29 HG13 -0.22 0.02 -0.26 -0.04 1.21 0.70 1xocA1 ILE 29 HG23 0.13 0.04 0.00 -0.04 0.93 1.07 1xocA1 ILE 29 HD13 -0.09 -0.02 -0.17 -0.04 0.88 0.57 1xocA1 GLY 30 H -0.11 0.14 -0.26 -0.55 8.43 7.65 1xocA1 GLY 30 HA2 0.03 0.11 0.87 -0.51 4.01 4.51 1xocA1 GLY 30 HA3 -0.57 -0.03 0.22 -0.51 4.01 3.11 1xocA1 GLU 31 H 0.31 0.04 0.11 -0.55 8.60 8.51 1xocA1 GLU 31 HA 0.27 0.22 0.69 -0.75 4.29 4.72 1xocA1 GLU 31 HB2 0.25 -0.01 0.04 -0.04 2.09 2.33 1xocA1 GLU 31 HB3 0.30 -0.09 0.09 -0.04 1.99 2.26 1xocA1 GLU 31 HG2 0.55 0.32 -0.10 -0.04 2.34 3.07 1xocA1 GLU 31 HG3 0.38 0.03 -0.00 -0.04 2.34 2.71 1xocA1 PRO 32 HA 0.23 -0.11 0.40 -0.51 4.44 4.45 1xocA1 PRO 32 HB2 -0.25 0.12 -0.20 -0.04 2.28 1.91 1xocA1 PRO 32 HB3 0.08 -0.03 -0.09 -0.04 2.02 1.93 1xocA1 PRO 32 HG2 -0.21 0.10 -0.05 -0.04 2.03 1.82 1xocA1 PRO 32 HG3 -0.05 0.08 -0.23 -0.04 2.03 1.79 1xocA1 PRO 32 HD2 -0.01 0.12 0.07 -0.04 3.68 3.82 1xocA1 PRO 32 HD3 0.26 0.21 0.15 -0.04 3.65 4.22 1xocA1 THR 33 H 0.10 -0.05 0.18 -0.55 8.28 7.97 1xocA1 THR 33 HA 0.22 0.21 0.84 -0.75 4.39 4.91 1xocA1 THR 33 HB 0.05 -0.11 0.18 -0.04 4.32 4.39 1xocA1 THR 33 HG23 0.01 0.04 -0.10 -0.04 1.22 1.13 1xocA1 LEU 34 H -0.03 0.05 0.26 -0.55 8.37 8.10 1xocA1 LEU 34 HA -0.39 0.27 0.50 -0.75 4.35 3.97 1xocA1 LEU 34 HB2 -0.03 0.11 0.04 -0.04 1.64 1.71 1xocA1 LEU 34 HB3 -0.01 0.11 -0.35 -0.04 1.64 1.34 1xocA1 LEU 34 HG 0.09 -0.07 -0.33 -0.04 1.64 1.29 1xocA1 LEU 34 HD13 0.04 0.03 -0.11 -0.04 0.93 0.85 1xocA1 LEU 34 HD23 0.08 -0.04 -0.15 -0.04 0.89 0.74 1xocA1 PHE 35 H -0.10 0.79 0.22 -0.55 8.34 8.70 1xocA1 PHE 35 HA 0.16 0.05 0.88 -0.75 4.62 4.96 1xocA1 PHE 35 HB2 0.15 0.07 0.17 -0.04 3.15 3.50 1xocA1 PHE 35 HB3 0.19 -0.05 -0.01 -0.04 3.06 3.15 1xocA1 PHE 35 HD2 -0.05 0.04 -0.14 -0.04 7.28 7.09 1xocA1 PHE 35 HE2 -0.15 0.07 -0.06 -0.04 7.38 7.21 1xocA1 PHE 35 HZ -1.06 -0.02 -0.09 -0.04 7.32 6.11 1xocA1 ASN 36 H 0.25 0.20 -0.12 -0.55 8.53 8.31 1xocA1 ASN 36 HA 0.09 0.12 0.52 -0.75 4.76 4.73 1xocA1 ASN 36 HB2 0.27 0.21 -0.24 -0.04 2.88 3.08 1xocA1 ASN 36 HB3 0.30 -0.06 -0.01 -0.04 2.79 2.97 1xocA1 ASN 36 HD21 0.14 0.02 -0.06 -0.04 7.03 7.08 1xocA1 ASN 36 HD22 0.22 0.07 -0.07 -0.04 7.74 7.92 1xocA1 SER 37 H -0.01 0.23 0.13 -0.55 8.46 8.27 1xocA1 SER 37 HA 0.13 0.05 0.37 -0.75 4.49 4.29 1xocA1 SER 37 HB2 0.13 0.29 0.23 -0.04 3.95 4.56 1xocA1 SER 37 HB3 0.16 -0.04 0.18 -0.04 3.93 4.19 1xocA1 LEU 38 H -0.07 0.02 -0.39 -0.55 8.37 7.39 1xocA1 LEU 38 HA -0.11 0.16 0.49 -0.75 4.35 4.13 1xocA1 LEU 38 HB2 -0.48 -0.02 -0.05 -0.04 1.64 1.05 1xocA1 LEU 38 HB3 -0.51 0.02 0.04 -0.04 1.64 1.14 1xocA1 LEU 38 HG -0.26 -0.09 -0.01 -0.04 1.64 1.23 1xocA1 LEU 38 HD13 -0.36 0.02 0.01 -0.04 0.93 0.57 1xocA1 LEU 38 HD23 -0.53 0.03 -0.07 -0.04 0.89 0.27 1xocA1 TYR 39 H 0.10 0.29 -0.24 -0.55 8.29 7.90 1xocA1 TYR 39 HA 0.10 0.11 1.00 -0.75 4.56 5.01 1xocA1 TYR 39 HB2 0.06 0.00 -0.04 -0.04 3.06 3.04 1xocA1 TYR 39 HB3 0.03 0.03 -0.05 -0.04 2.98 2.94 1xocA1 TYR 39 HD2 0.00 0.01 -0.11 -0.04 7.15 7.01 1xocA1 TYR 39 HE2 -0.07 -0.03 -0.13 -0.04 6.85 6.58 1xocA1 SER 40 H 0.18 0.32 0.13 -0.55 8.46 8.54 1xocA1 SER 40 HA 0.13 0.04 0.54 -0.75 4.49 4.45 1xocA1 SER 40 HB2 0.15 -0.19 0.11 -0.04 3.95 3.97 1xocA1 SER 40 HB3 0.15 0.04 0.09 -0.04 3.93 4.17 1xocA1 THR 41 H 0.11 0.01 0.21 -0.55 8.28 8.07 1xocA1 THR 41 HA 0.18 0.29 0.87 -0.75 4.39 4.98 1xocA1 THR 41 HB 0.27 0.01 0.14 -0.04 4.32 4.69 1xocA1 THR 41 HG23 0.17 0.07 -0.18 -0.04 1.22 1.24 1xocA1 ASP 42 H 0.16 0.03 0.13 -0.55 8.40 8.17 1xocA1 ASP 42 HA 0.28 0.32 0.90 -0.75 4.63 5.37 1xocA1 ASP 42 HB2 0.59 -0.01 0.07 -0.04 2.71 3.32 1xocA1 ASP 42 HB3 0.03 0.14 -0.06 -0.04 2.70 2.77 1xocA1 ASP 43 H 0.35 0.23 0.16 -0.55 8.40 8.60 1xocA1 ASP 43 HA 0.16 0.15 0.27 -0.75 4.63 4.46 1xocA1 ASP 43 HB2 0.16 0.04 0.15 -0.04 2.71 3.02 1xocA1 ASP 43 HB3 0.09 0.00 -0.00 -0.04 2.70 2.75 1xocA1 ALA 44 H 0.32 0.07 -0.21 -0.55 8.40 8.03 1xocA1 ALA 44 HA 0.17 0.14 0.39 -0.75 4.34 4.28 1xocA1 ALA 44 HB3 0.26 0.02 -0.18 -0.04 1.41 1.47 1xocA1 SER 45 H 0.23 0.04 -0.16 -0.55 8.46 8.03 1xocA1 SER 45 HA 0.18 0.09 0.58 -0.75 4.49 4.59 1xocA1 SER 45 HB2 0.17 0.06 0.19 -0.04 3.95 4.33 1xocA1 SER 45 HB3 0.17 0.32 0.23 -0.04 3.93 4.61 1xocA1 THR 46 H 0.15 0.36 -0.21 -0.55 8.28 8.02 1xocA1 THR 46 HA 0.15 0.01 0.25 -0.75 4.39 4.05 1xocA1 THR 46 HB 0.11 0.03 0.06 -0.04 4.32 4.47 1xocA1 THR 46 HG23 0.06 0.01 -0.10 -0.04 1.22 1.15 1xocA1 ASP 47 H 0.04 0.54 -0.18 -0.55 8.40 8.25 1xocA1 ASP 47 HA -0.02 -0.01 0.41 -0.75 4.63 4.25 1xocA1 ASP 47 HB2 -0.15 0.16 0.14 -0.04 2.71 2.81 1xocA1 ASP 47 HB3 -0.09 -0.01 -0.08 -0.04 2.70 2.48 1xocA1 ILE 48 H -0.15 0.36 -0.25 -0.55 8.25 7.66 1xocA1 ILE 48 HA -0.31 0.09 0.46 -0.75 4.18 3.66 1xocA1 ILE 48 HB -0.20 0.06 0.10 -0.04 1.89 1.81 1xocA1 ILE 48 HG12 -0.54 0.13 0.06 -0.04 1.49 1.10 1xocA1 ILE 48 HG13 -0.40 -0.03 -0.01 -0.04 1.21 0.73 1xocA1 ILE 48 HG23 -0.95 -0.00 -0.13 -0.04 0.93 -0.19 1xocA1 ILE 48 HD13 -0.71 0.00 -0.09 -0.04 0.88 0.04 1xocA1 GLU 49 H 0.10 0.52 -0.03 -0.55 8.60 8.64 1xocA1 GLU 49 HA 0.24 -0.00 0.38 -0.75 4.29 4.15 1xocA1 GLU 49 HB2 0.25 0.13 0.11 -0.04 2.09 2.54 1xocA1 GLU 49 HB3 0.46 -0.04 -0.06 -0.04 1.99 2.31 1xocA1 GLU 49 HG2 0.47 -0.08 -0.13 -0.04 2.34 2.56 1xocA1 GLU 49 HG3 0.35 0.18 0.07 -0.04 2.34 2.89 1xocA1 ASN 50 H 0.09 0.50 -0.35 -0.55 8.53 8.22 1xocA1 ASN 50 HA 0.38 0.07 0.35 -0.75 4.76 4.80 1xocA1 ASN 50 HB2 -0.02 0.09 0.06 -0.04 2.88 2.96 1xocA1 ASN 50 HB3 -0.05 -0.05 0.03 -0.04 2.79 2.68 1xocA1 ASN 50 HD21 -0.67 0.06 -0.03 -0.04 7.03 6.36 1xocA1 ASN 50 HD22 -0.31 -0.02 0.02 -0.04 7.74 7.39 1xocA1 MET 51 H -0.04 0.32 -0.43 -0.55 8.47 7.77 1xocA1 MET 51 HA 0.01 0.10 0.85 -0.75 4.52 4.73 1xocA1 MET 51 HB2 -0.18 0.09 0.08 -0.04 2.15 2.10 1xocA1 MET 51 HB3 -0.08 -0.05 -0.08 -0.04 2.03 1.78 1xocA1 MET 51 HG2 -0.20 -0.03 -0.03 -0.04 2.63 2.33 1xocA1 MET 51 HG3 -0.19 0.07 -0.06 -0.04 2.56 2.35 1xocA1 MET 51 HE3 -0.26 0.01 -0.13 -0.04 2.10 1.68 1xocA1 LEU 52 H -0.11 0.40 0.03 -0.55 8.37 8.14 1xocA1 LEU 52 HA -0.03 0.39 0.65 -0.75 4.35 4.61 1xocA1 LEU 52 HB2 -0.73 -0.01 0.02 -0.04 1.64 0.88 1xocA1 LEU 52 HB3 -0.66 -0.12 -0.07 -0.04 1.64 0.75 1xocA1 LEU 52 HG -0.32 0.09 -0.09 -0.04 1.64 1.28 1xocA1 LEU 52 HD13 -0.46 -0.03 -0.14 -0.04 0.93 0.25 1xocA1 LEU 52 HD23 -0.08 0.05 -0.13 -0.04 0.89 0.70 1xocA1 TYR 53 H 0.10 0.54 -0.02 -0.55 8.29 8.36 1xocA1 TYR 53 HA 0.01 -0.13 0.93 -0.75 4.56 4.62 1xocA1 TYR 53 HB2 -0.16 0.13 -0.02 -0.04 3.06 2.97 1xocA1 TYR 53 HB3 -0.27 -0.04 0.11 -0.04 2.98 2.74 1xocA1 TYR 53 HD2 0.11 0.00 0.05 -0.04 7.15 7.27 1xocA1 TYR 53 HE2 0.22 0.03 -0.20 -0.04 6.85 6.86 1xocA1 SER 54 H 0.03 0.08 0.20 -0.55 8.46 8.23 1xocA1 SER 54 HA 0.28 0.29 0.83 -0.75 4.49 5.13 1xocA1 SER 54 HB2 -0.01 -0.07 -0.04 -0.04 3.95 3.79 1xocA1 SER 54 HB3 0.16 0.01 0.01 -0.04 3.93 4.07 1xocA1 PHE 55 H 0.32 0.28 0.17 -0.55 8.34 8.56 1xocA1 PHE 55 HA 0.07 0.23 0.79 -0.75 4.62 4.96 1xocA1 PHE 55 HB2 0.07 0.08 0.04 -0.04 3.15 3.29 1xocA1 PHE 55 HB3 0.03 0.10 0.04 -0.04 3.06 3.19 1xocA1 PHE 55 HD2 0.07 -0.06 -0.51 -0.04 7.28 6.73 1xocA1 PHE 55 HE2 0.09 0.11 -0.31 -0.04 7.38 7.23 1xocA1 PHE 55 HZ 0.15 -0.07 -0.39 -0.04 7.32 6.97 1xocA1 LEU 56 H 0.17 0.33 0.24 -0.55 8.37 8.56 1xocA1 LEU 56 HA 0.08 -0.10 0.41 -0.75 4.35 3.98 1xocA1 LEU 56 HB2 0.04 0.14 0.18 -0.04 1.64 1.95 1xocA1 LEU 56 HB3 0.02 -0.04 0.00 -0.04 1.64 1.59 1xocA1 LEU 56 HG 0.17 0.04 0.06 -0.04 1.64 1.87 1xocA1 LEU 56 HD13 0.13 0.00 -0.03 -0.04 0.93 0.99 1xocA1 LEU 56 HD23 0.08 -0.02 -0.11 -0.04 0.89 0.80 1xocA1 THR 57 H 0.06 0.43 -0.13 -0.55 8.28 8.09 1xocA1 THR 57 HA 0.03 0.14 0.94 -0.75 4.39 4.74 1xocA1 THR 57 HB -0.11 0.04 -0.03 -0.04 4.32 4.18 1xocA1 THR 57 HG23 -0.19 -0.02 -0.27 -0.04 1.22 0.69 1xocA1 LYS 58 H 0.02 0.61 0.22 -0.55 8.42 8.72 1xocA1 LYS 58 HA -0.01 0.11 0.71 -0.75 4.32 4.38 1xocA1 LYS 58 HB2 0.09 0.04 -0.27 -0.04 1.87 1.69 1xocA1 LYS 58 HB3 0.11 0.03 -0.10 -0.04 1.79 1.78 1xocA1 LYS 58 HG2 0.26 0.04 -0.35 -0.04 1.46 1.37 1xocA1 LYS 58 HG3 0.09 0.01 -0.01 -0.04 1.46 1.51 1xocA1 LYS 58 HD2 0.11 0.03 -0.11 -0.04 1.69 1.68 1xocA1 LYS 58 HD3 0.13 -0.04 -0.09 -0.04 1.68 1.64 1xocA1 LYS 58 HE2 -0.02 -0.03 0.00 -0.04 2.99 2.91 1xocA1 LYS 58 HE3 0.09 0.01 -0.05 -0.04 2.99 3.00 1xocA1 THR 59 H 0.01 0.18 0.09 -0.55 8.28 8.02 1xocA1 THR 59 HA 0.04 0.28 0.80 -0.75 4.39 4.76 1xocA1 THR 59 HB 0.04 -0.04 0.09 -0.04 4.32 4.37 1xocA1 THR 59 HG23 0.04 0.02 -0.25 -0.04 1.22 0.99 1xocA1 ASP 60 H 0.04 0.59 0.26 -0.55 8.40 8.74 1xocA1 ASP 60 HA -0.08 0.20 0.50 -0.75 4.63 4.49 1xocA1 ASP 60 HB2 0.11 -0.02 0.16 -0.04 2.71 2.92 1xocA1 ASP 60 HB3 0.12 0.13 0.05 -0.04 2.70 2.97 1xocA1 GLU 61 H -0.16 0.21 0.13 -0.55 8.60 8.23 1xocA1 GLU 61 HA -0.83 0.06 0.47 -0.75 4.29 3.24 1xocA1 GLU 61 HB2 -0.19 0.36 0.20 -0.04 2.09 2.42 1xocA1 GLU 61 HB3 -0.17 -0.01 0.00 -0.04 1.99 1.78 1xocA1 GLU 61 HG2 -0.05 0.00 -0.22 -0.04 2.34 2.03 1xocA1 GLU 61 HG3 -0.00 0.06 -0.05 -0.04 2.34 2.31 1xocA1 LYS 62 H -0.08 -0.02 -0.31 -0.55 8.42 7.45 1xocA1 LYS 62 HA -0.06 0.25 0.78 -0.75 4.32 4.53 1xocA1 LYS 62 HB2 -0.01 -0.07 -0.00 -0.04 1.87 1.75 1xocA1 LYS 62 HB3 -0.00 0.05 0.12 -0.04 1.79 1.92 1xocA1 LYS 62 HG2 -0.01 0.09 -0.12 -0.04 1.46 1.37 1xocA1 LYS 62 HG3 -0.00 -0.07 -0.03 -0.04 1.46 1.31 1xocA1 LYS 62 HD2 0.02 0.02 -0.02 -0.04 1.69 1.66 1xocA1 LYS 62 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1xocA1 LYS 62 HE2 0.01 0.02 0.02 -0.04 2.99 2.99 1xocA1 LYS 62 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1xocA1 LEU 63 H -0.14 0.50 -0.36 -0.55 8.37 7.82 1xocA1 LEU 63 HA -0.03 0.07 0.20 -0.75 4.35 3.83 1xocA1 LEU 63 HB2 0.05 0.18 0.13 -0.04 1.64 1.96 1xocA1 LEU 63 HB3 0.06 -0.02 0.16 -0.04 1.64 1.80 1xocA1 LEU 63 HG -0.10 0.01 -0.49 -0.04 1.64 1.02 1xocA1 LEU 63 HD13 -0.01 0.01 -0.10 -0.04 0.93 0.79 1xocA1 LEU 63 HD23 -0.17 0.02 -0.06 -0.04 0.89 0.65 1xocA1 ASN 64 H 0.00 -0.07 -0.18 -0.55 8.53 7.75 1xocA1 ASN 64 HA 0.05 0.20 0.85 -0.75 4.76 5.11 1xocA1 ASN 64 HB2 0.03 -0.10 -0.01 -0.04 2.88 2.76 1xocA1 ASN 64 HB3 0.04 0.10 -0.03 -0.04 2.79 2.86 1xocA1 ASN 64 HD21 0.01 0.06 -0.07 -0.04 7.03 6.99 1xocA1 ASN 64 HD22 0.02 -0.06 -0.06 -0.04 7.74 7.59 1xocA1 VAL 65 H 0.07 0.15 0.11 -0.55 8.24 8.02 1xocA1 VAL 65 HA 0.01 0.11 0.59 -0.75 4.13 4.08 1xocA1 VAL 65 HB 0.12 -0.03 0.10 -0.04 2.12 2.26 1xocA1 VAL 65 HG13 -0.27 -0.00 -0.22 -0.04 0.97 0.44 1xocA1 VAL 65 HG23 -0.02 0.01 -0.06 -0.04 0.95 0.83 1xocA1 LYS 66 H 0.03 0.66 0.36 -0.55 8.42 8.92 1xocA1 LYS 66 HA 0.06 0.11 0.84 -0.75 4.32 4.58 1xocA1 LYS 66 HB2 0.08 0.05 0.05 -0.04 1.87 2.01 1xocA1 LYS 66 HB3 0.07 0.09 0.06 -0.04 1.79 1.97 1xocA1 LYS 66 HG2 0.07 0.01 -0.24 -0.04 1.46 1.27 1xocA1 LYS 66 HG3 0.09 -0.03 -0.04 -0.04 1.46 1.44 1xocA1 LYS 66 HD2 0.06 0.03 0.02 -0.04 1.69 1.76 1xocA1 LYS 66 HD3 0.06 0.15 -0.13 -0.04 1.68 1.72 1xocA1 LYS 66 HE2 0.05 -0.10 -0.13 -0.04 2.99 2.77 1xocA1 LYS 66 HE3 0.06 0.00 -0.04 -0.04 2.99 2.97 1xocA1 LEU 67 H 0.06 0.12 0.13 -0.55 8.37 8.14 1xocA1 LEU 67 HA 0.04 0.01 0.60 -0.75 4.35 4.26 1xocA1 LEU 67 HB2 0.06 -0.05 0.12 -0.04 1.64 1.74 1xocA1 LEU 67 HB3 0.06 0.37 -0.06 -0.04 1.64 1.98 1xocA1 LEU 67 HG 0.06 0.00 -0.24 -0.04 1.64 1.42 1xocA1 LEU 67 HD13 0.08 -0.03 -0.11 -0.04 0.93 0.82 1xocA1 LEU 67 HD23 0.06 -0.05 -0.02 -0.04 0.89 0.83 1xocA1 SER 68 H 0.08 0.44 0.22 -0.55 8.46 8.65 1xocA1 SER 68 HA 0.17 0.19 0.78 -0.75 4.49 4.88 1xocA1 SER 68 HB2 0.14 -0.03 -0.29 -0.04 3.95 3.73 1xocA1 SER 68 HB3 0.18 0.11 -0.10 -0.04 3.93 4.08 1xocA1 LEU 69 H 0.14 0.54 0.23 -0.55 8.37 8.73 1xocA1 LEU 69 HA -0.25 0.10 0.51 -0.75 4.35 3.96 1xocA1 LEU 69 HB2 -0.01 -0.03 -0.05 -0.04 1.64 1.51 1xocA1 LEU 69 HB3 0.02 -0.07 -0.20 -0.04 1.64 1.35 1xocA1 LEU 69 HG -0.08 -0.06 -0.18 -0.04 1.64 1.27 1xocA1 LEU 69 HD13 -0.42 0.02 -0.01 -0.04 0.93 0.49 1xocA1 LEU 69 HD23 -0.05 -0.03 -0.20 -0.04 0.89 0.57 1xocA1 ALA 70 H 0.05 0.30 0.10 -0.55 8.40 8.30 1xocA1 ALA 70 HA 0.02 0.02 0.66 -0.75 4.34 4.29 1xocA1 ALA 70 HB3 0.05 -0.02 0.03 -0.04 1.41 1.44 1xocA1 GLU 71 H 0.02 0.46 0.35 -0.55 8.60 8.89 1xocA1 GLU 71 HA 0.02 0.15 0.66 -0.75 4.29 4.37 1xocA1 GLU 71 HB2 -0.02 -0.02 -0.19 -0.04 2.09 1.82 1xocA1 GLU 71 HB3 0.01 -0.07 -0.13 -0.04 1.99 1.76 1xocA1 GLU 71 HG2 0.00 -0.03 -0.15 -0.04 2.34 2.13 1xocA1 GLU 71 HG3 -0.00 0.05 0.04 -0.04 2.34 2.39 1xocA1 SER 72 H 0.05 0.36 0.24 -0.55 8.46 8.56 1xocA1 SER 72 HA 0.06 0.14 0.41 -0.75 4.49 4.34 1xocA1 SER 72 HB2 0.04 0.01 0.04 -0.04 3.95 4.00 1xocA1 SER 72 HB3 0.03 0.15 -0.13 -0.04 3.93 3.94 1xocA1 ILE 73 H 0.09 0.29 0.13 -0.55 8.25 8.21 1xocA1 ILE 73 HA 0.14 0.25 0.88 -0.75 4.18 4.70 1xocA1 ILE 73 HB 0.21 0.00 0.07 -0.04 1.89 2.13 1xocA1 ILE 73 HG12 0.12 0.03 -0.07 -0.04 1.49 1.53 1xocA1 ILE 73 HG13 0.10 -0.09 -0.53 -0.04 1.21 0.65 1xocA1 ILE 73 HG23 0.34 -0.02 -0.23 -0.04 0.93 0.99 1xocA1 ILE 73 HD13 0.04 0.01 -0.15 -0.04 0.88 0.74 1xocA1 LYS 74 H 0.12 0.66 0.26 -0.55 8.42 8.91 1xocA1 LYS 74 HA 0.04 0.17 0.97 -0.75 4.32 4.74 1xocA1 LYS 74 HB2 0.03 0.02 -0.00 -0.04 1.87 1.88 1xocA1 LYS 74 HB3 0.03 -0.05 0.17 -0.04 1.79 1.90 1xocA1 LYS 74 HG2 -0.01 -0.03 -0.07 -0.04 1.46 1.31 1xocA1 LYS 74 HG3 -0.03 0.04 -0.40 -0.04 1.46 1.03 1xocA1 LYS 74 HD2 -0.01 -0.01 0.11 -0.04 1.69 1.74 1xocA1 LYS 74 HD3 0.00 -0.00 0.02 -0.04 1.68 1.66 1xocA1 LYS 74 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1xocA1 LYS 74 HE3 -0.03 0.04 -0.01 -0.04 2.99 2.94 1xocA1 GLU 75 H -0.02 0.19 0.12 -0.55 8.60 8.33 1xocA1 GLU 75 HA -0.44 0.18 0.90 -0.75 4.29 4.18 1xocA1 GLU 75 HB2 -0.08 0.01 0.08 -0.04 2.09 2.06 1xocA1 GLU 75 HB3 -0.12 -0.01 0.13 -0.04 1.99 1.94 1xocA1 GLU 75 HG2 -0.26 -0.09 -0.19 -0.04 2.34 1.75 1xocA1 GLU 75 HG3 -0.70 0.07 0.06 -0.04 2.34 1.73 1xocA1 LEU 76 H -0.37 0.82 0.35 -0.55 8.37 8.62 1xocA1 LEU 76 HA -0.10 0.19 0.91 -0.75 4.35 4.59 1xocA1 LEU 76 HB2 -0.11 0.01 -0.10 -0.04 1.64 1.39 1xocA1 LEU 76 HB3 -0.07 -0.03 0.05 -0.04 1.64 1.55 1xocA1 LEU 76 HG -0.07 0.05 -0.33 -0.04 1.64 1.25 1xocA1 LEU 76 HD13 -0.03 0.00 -0.12 -0.04 0.93 0.74 1xocA1 LEU 76 HD23 -0.04 0.04 -0.15 -0.04 0.89 0.70 1xocA1 ASP 77 H -0.07 0.21 0.14 -0.55 8.40 8.13 1xocA1 ASP 77 HA -0.05 0.10 0.34 -0.75 4.63 4.26 1xocA1 ASP 77 HB2 -0.08 -0.03 -0.24 -0.04 2.71 2.31 1xocA1 ASP 77 HB3 -0.05 0.10 0.13 -0.04 2.70 2.84 1xocA1 GLY 78 H -0.07 0.07 -0.29 -0.55 8.43 7.59 1xocA1 GLY 78 HA2 -0.06 0.02 0.23 -0.51 4.01 3.69 1xocA1 GLY 78 HA3 -0.04 0.08 0.34 -0.51 4.01 3.88 1xocA1 GLY 79 H -0.17 0.50 -0.30 -0.55 8.43 7.91 1xocA1 GLY 79 HA2 -0.23 -0.04 0.29 -0.51 4.01 3.52 1xocA1 GLY 79 HA3 -0.03 0.16 0.85 -0.51 4.01 4.48 1xocA1 LEU 80 H -0.10 0.40 -0.08 -0.55 8.37 8.05 1xocA1 LEU 80 HA -0.05 0.13 0.63 -0.75 4.35 4.31 1xocA1 LEU 80 HB2 -0.05 0.04 0.11 -0.04 1.64 1.70 1xocA1 LEU 80 HB3 -0.04 0.03 0.13 -0.04 1.64 1.72 1xocA1 LEU 80 HG -0.02 0.00 -0.14 -0.04 1.64 1.44 1xocA1 LEU 80 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.88 1xocA1 LEU 80 HD23 -0.00 0.03 -0.30 -0.04 0.89 0.58 1xocA1 ALA 81 H -0.27 0.27 -0.09 -0.55 8.40 7.77 1xocA1 ALA 81 HA -0.02 0.28 0.62 -0.75 4.34 4.46 1xocA1 ALA 81 HB3 -0.06 -0.01 -0.06 -0.04 1.41 1.23 1xocA1 TYR 82 H 0.19 0.68 0.30 -0.55 8.29 8.91 1xocA1 TYR 82 HA 0.08 0.27 0.97 -0.75 4.56 5.13 1xocA1 TYR 82 HB2 0.27 -0.04 0.07 -0.04 3.06 3.32 1xocA1 TYR 82 HB3 0.21 0.01 -0.09 -0.04 2.98 3.07 1xocA1 TYR 82 HD2 0.05 0.00 -0.27 -0.04 7.15 6.90 1xocA1 TYR 82 HE2 -0.02 0.08 -0.10 -0.04 6.85 6.76 1xocA1 ASP 83 H 0.10 0.59 0.29 -0.55 8.40 8.84 1xocA1 ASP 83 HA 0.09 0.18 0.94 -0.75 4.63 5.08 1xocA1 ASP 83 HB2 0.03 -0.01 0.04 -0.04 2.71 2.73 1xocA1 ASP 83 HB3 0.05 -0.05 0.18 -0.04 2.70 2.84 1xocA1 VAL 84 H 0.10 0.74 0.38 -0.55 8.24 8.91 1xocA1 VAL 84 HA 0.13 0.29 1.10 -0.75 4.13 4.89 1xocA1 VAL 84 HB 0.19 -0.02 0.17 -0.04 2.12 2.42 1xocA1 VAL 84 HG13 0.13 -0.00 -0.17 -0.04 0.97 0.88 1xocA1 VAL 84 HG23 0.32 -0.00 -0.21 -0.04 0.95 1.02 1xocA1 LYS 85 H 0.07 0.56 0.35 -0.55 8.42 8.85 1xocA1 LYS 85 HA 0.06 0.23 1.09 -0.75 4.32 4.94 1xocA1 LYS 85 HB2 0.04 -0.08 0.16 -0.04 1.87 1.94 1xocA1 LYS 85 HB3 0.03 0.08 0.03 -0.04 1.79 1.89 1xocA1 LYS 85 HG2 0.04 0.00 -0.04 -0.04 1.46 1.42 1xocA1 LYS 85 HG3 0.04 -0.05 -0.18 -0.04 1.46 1.24 1xocA1 LYS 85 HD2 0.03 0.01 -0.07 -0.04 1.69 1.61 1xocA1 LYS 85 HD3 0.02 0.02 -0.05 -0.04 1.68 1.63 1xocA1 LYS 85 HE2 0.02 0.02 -0.07 -0.04 2.99 2.92 1xocA1 LYS 85 HE3 0.02 -0.01 -0.09 -0.04 2.99 2.87 1xocA1 ILE 86 H 0.09 0.72 0.36 -0.55 8.25 8.86 1xocA1 ILE 86 HA 0.02 0.07 0.65 -0.75 4.18 4.17 1xocA1 ILE 86 HB 0.17 -0.07 0.10 -0.04 1.89 2.05 1xocA1 ILE 86 HG12 0.05 0.01 -0.21 -0.04 1.49 1.30 1xocA1 ILE 86 HG13 0.06 -0.00 -0.28 -0.04 1.21 0.95 1xocA1 ILE 86 HG23 0.03 0.08 -0.15 -0.04 0.93 0.85 1xocA1 ILE 86 HD13 0.03 -0.04 -0.25 -0.04 0.88 0.58 1xocA1 LYS 87 H -0.07 0.64 0.29 -0.55 8.42 8.72 1xocA1 LYS 87 HA -0.11 -0.04 0.58 -0.75 4.32 4.00 1xocA1 LYS 87 HB2 -0.28 0.01 0.13 -0.04 1.87 1.70 1xocA1 LYS 87 HB3 -0.16 0.07 -0.00 -0.04 1.79 1.67 1xocA1 LYS 87 HG2 -0.03 -0.07 0.01 -0.04 1.46 1.33 1xocA1 LYS 87 HG3 -0.04 0.00 -0.23 -0.04 1.46 1.14 1xocA1 LYS 87 HD2 -0.03 0.11 -0.00 -0.04 1.69 1.73 1xocA1 LYS 87 HD3 0.06 -0.04 -0.03 -0.04 1.68 1.62 1xocA1 LYS 87 HE2 0.18 -0.04 -0.03 -0.04 2.99 3.05 1xocA1 LYS 87 HE3 0.06 -0.11 -0.02 -0.04 2.99 2.87 1xocA1 LYS 88 H -0.21 0.11 0.22 -0.55 8.42 7.99 1xocA1 LYS 88 HA -0.45 0.10 0.72 -0.75 4.32 3.94 1xocA1 LYS 88 HB2 -0.27 0.03 0.10 -0.04 1.87 1.69 1xocA1 LYS 88 HB3 -0.47 -0.03 0.10 -0.04 1.79 1.35 1xocA1 LYS 88 HG2 -1.53 -0.01 0.02 -0.04 1.46 -0.10 1xocA1 LYS 88 HG3 -0.42 0.03 0.10 -0.04 1.46 1.13 1xocA1 LYS 88 HD2 -0.25 0.03 0.03 -0.04 1.69 1.46 1xocA1 LYS 88 HD3 -0.45 -0.03 0.02 -0.04 1.68 1.18 1xocA1 LYS 88 HE2 -0.17 0.03 0.02 -0.04 2.99 2.83 1xocA1 LYS 88 HE3 -0.11 0.00 0.01 -0.04 2.99 2.85 1xocA1 GLY 89 H -0.06 0.12 0.18 -0.55 8.43 8.13 1xocA1 GLY 89 HA2 -0.02 -0.01 0.30 -0.51 4.01 3.76 1xocA1 GLY 89 HA3 -0.05 0.14 0.44 -0.51 4.01 4.03 1xocA1 VAL 90 H -0.09 0.10 -0.23 -0.55 8.24 7.46 1xocA1 VAL 90 HA -0.09 0.18 0.68 -0.75 4.13 4.15 1xocA1 VAL 90 HB -0.23 -0.05 0.07 -0.04 2.12 1.88 1xocA1 VAL 90 HG13 -0.32 -0.01 -0.11 -0.04 0.97 0.48 1xocA1 VAL 90 HG23 -0.55 0.02 -0.15 -0.04 0.95 0.22 1xocA1 LYS 91 H -0.02 0.29 0.17 -0.55 8.42 8.31 1xocA1 LYS 91 HA -0.01 0.12 0.90 -0.75 4.32 4.57 1xocA1 LYS 91 HB2 0.07 0.05 -0.05 -0.04 1.87 1.89 1xocA1 LYS 91 HB3 0.08 -0.02 -0.21 -0.04 1.79 1.60 1xocA1 LYS 91 HG2 0.02 0.13 -0.15 -0.04 1.46 1.43 1xocA1 LYS 91 HG3 0.04 0.01 -0.10 -0.04 1.46 1.37 1xocA1 LYS 91 HD2 0.05 0.13 -0.36 -0.04 1.69 1.47 1xocA1 LYS 91 HD3 0.03 -0.07 -0.56 -0.04 1.68 1.04 1xocA1 LYS 91 HE2 0.01 0.11 -0.14 -0.04 2.99 2.93 1xocA1 LYS 91 HE3 0.02 0.03 -0.07 -0.04 2.99 2.93 1xocA1 PHE 92 H 0.17 0.59 0.17 -0.55 8.34 8.71 1xocA1 PHE 92 HA -0.05 0.25 0.68 -0.75 4.62 4.75 1xocA1 PHE 92 HB2 0.15 -0.06 0.05 -0.04 3.15 3.24 1xocA1 PHE 92 HB3 0.07 -0.08 0.01 -0.04 3.06 3.03 1xocA1 PHE 92 HD2 0.10 0.07 -0.32 -0.04 7.28 7.09 1xocA1 PHE 92 HE2 0.06 0.06 -0.05 -0.04 7.38 7.41 1xocA1 PHE 92 HZ 0.01 0.02 -0.41 -0.04 7.32 6.90 1xocA1 HIS 93 H 0.02 0.45 0.27 -0.55 8.41 8.61 1xocA1 HIS 93 HA 0.11 0.12 0.30 -0.75 4.63 4.40 1xocA1 HIS 93 HB2 0.12 -0.08 0.19 -0.04 3.26 3.45 1xocA1 HIS 93 HB3 0.08 0.03 0.16 -0.04 3.20 3.42 1xocA1 HIS 93 HD2 0.08 -0.03 -0.15 -0.04 6.97 6.82 1xocA1 HIS 93 HE1 -0.07 0.15 0.15 -0.04 7.75 7.93 1xocA1 ASP 94 H 0.25 -0.03 -0.47 -0.55 8.40 7.60 1xocA1 ASP 94 HA 0.12 0.22 0.68 -0.75 4.63 4.91 1xocA1 ASP 94 HB2 0.10 0.04 0.12 -0.04 2.71 2.92 1xocA1 ASP 94 HB3 0.14 0.04 0.03 -0.04 2.70 2.86 1xocA1 GLY 95 H 0.17 0.63 -0.31 -0.55 8.43 8.37 1xocA1 GLY 95 HA2 0.09 0.08 0.23 -0.51 4.01 3.90 1xocA1 GLY 95 HA3 0.07 0.13 0.58 -0.51 4.01 4.27 1xocA1 LYS 96 H 0.16 -0.04 -0.29 -0.55 8.42 7.70 1xocA1 LYS 96 HA 0.04 0.17 0.66 -0.75 4.32 4.43 1xocA1 LYS 96 HB2 0.04 -0.09 -0.02 -0.04 1.87 1.75 1xocA1 LYS 96 HB3 -0.08 0.03 -0.06 -0.04 1.79 1.64 1xocA1 LYS 96 HG2 -0.19 -0.01 -0.02 -0.04 1.46 1.20 1xocA1 LYS 96 HG3 -0.06 0.09 -0.20 -0.04 1.46 1.24 1xocA1 LYS 96 HD2 -0.12 0.02 -0.10 -0.04 1.69 1.46 1xocA1 LYS 96 HD3 -0.88 -0.07 -0.06 -0.04 1.68 0.63 1xocA1 LYS 96 HE2 -0.10 0.04 -0.05 -0.04 2.99 2.84 1xocA1 LYS 96 HE3 -0.10 0.03 -0.03 -0.04 2.99 2.85 1xocA1 GLU 97 H 0.06 0.10 0.16 -0.55 8.60 8.38 1xocA1 GLU 97 HA 0.07 0.24 0.38 -0.75 4.29 4.22 1xocA1 GLU 97 HB2 0.07 0.04 0.10 -0.04 2.09 2.25 1xocA1 GLU 97 HB3 0.07 -0.09 0.11 -0.04 1.99 2.04 1xocA1 GLU 97 HG2 0.14 -0.09 -0.08 -0.04 2.34 2.27 1xocA1 GLU 97 HG3 0.13 0.28 -0.15 -0.04 2.34 2.55 1xocA1 LEU 98 H -0.04 0.88 0.37 -0.55 8.37 9.03 1xocA1 LEU 98 HA 0.20 -0.05 0.67 -0.75 4.35 4.41 1xocA1 LEU 98 HB2 -0.67 0.00 -0.08 -0.04 1.64 0.85 1xocA1 LEU 98 HB3 -0.20 0.07 0.06 -0.04 1.64 1.52 1xocA1 LEU 98 HG -0.06 -0.09 -0.04 -0.04 1.64 1.41 1xocA1 LEU 98 HD13 -0.47 0.00 -0.13 -0.04 0.93 0.29 1xocA1 LEU 98 HD23 -0.05 0.01 -0.30 -0.04 0.89 0.50 1xocA1 THR 99 H 0.10 0.04 0.22 -0.55 8.28 8.09 1xocA1 THR 99 HA -0.09 0.34 0.97 -0.75 4.39 4.86 1xocA1 THR 99 HB -0.34 0.22 0.32 -0.04 4.32 4.47 1xocA1 THR 99 HG23 -0.09 0.06 -0.27 -0.04 1.22 0.88 1xocA1 ALA 100 H -0.20 0.84 0.35 -0.55 8.40 8.84 1xocA1 ALA 100 HA -0.02 0.04 0.39 -0.75 4.34 4.00 1xocA1 ALA 100 HB3 -0.08 -0.02 -0.01 -0.04 1.41 1.26 1xocA1 ASP 101 H -0.05 0.15 -0.24 -0.55 8.40 7.72 1xocA1 ASP 101 HA -0.00 0.09 0.37 -0.75 4.63 4.33 1xocA1 ASP 101 HB2 0.00 -0.04 0.06 -0.04 2.71 2.69 1xocA1 ASP 101 HB3 -0.01 0.02 -0.04 -0.04 2.70 2.63 1xocA1 ASP 102 H 0.07 0.30 -0.23 -0.55 8.40 7.99 1xocA1 ASP 102 HA 0.16 0.01 0.58 -0.75 4.63 4.63 1xocA1 ASP 102 HB2 0.17 0.14 0.12 -0.04 2.71 3.10 1xocA1 ASP 102 HB3 0.28 0.26 0.07 -0.04 2.70 3.26 1xocA1 VAL 103 H 0.08 0.25 -0.14 -0.55 8.24 7.88 1xocA1 VAL 103 HA 0.20 0.06 0.51 -0.75 4.13 4.15 1xocA1 VAL 103 HB 0.04 0.06 0.07 -0.04 2.12 2.24 1xocA1 VAL 103 HG13 0.14 0.00 -0.16 -0.04 0.97 0.91 1xocA1 VAL 103 HG23 0.10 0.02 -0.08 -0.04 0.95 0.95 1xocA1 VAL 104 H 0.03 0.59 -0.09 -0.55 8.24 8.22 1xocA1 VAL 104 HA -0.03 0.03 0.34 -0.75 4.13 3.72 1xocA1 VAL 104 HB 0.01 0.02 0.07 -0.04 2.12 2.17 1xocA1 VAL 104 HG13 -0.02 0.03 -0.13 -0.04 0.97 0.80 1xocA1 VAL 104 HG23 -0.10 0.00 -0.19 -0.04 0.95 0.62 1xocA1 PHE 105 H 0.18 0.54 -0.17 -0.55 8.34 8.33 1xocA1 PHE 105 HA -0.04 0.05 0.43 -0.75 4.62 4.30 1xocA1 PHE 105 HB2 -0.05 -0.02 0.14 -0.04 3.15 3.18 1xocA1 PHE 105 HB3 -0.04 0.04 0.24 -0.04 3.06 3.25 1xocA1 PHE 105 HD2 -0.08 0.06 -0.05 -0.04 7.28 7.17 1xocA1 PHE 105 HE2 -0.14 0.03 -0.20 -0.04 7.38 7.03 1xocA1 PHE 105 HZ -0.14 0.06 -0.20 -0.04 7.32 7.00 1xocA1 THR 106 H 0.02 0.48 -0.20 -0.55 8.28 8.03 1xocA1 THR 106 HA -0.70 -0.00 0.24 -0.75 4.39 3.18 1xocA1 THR 106 HB -0.03 0.05 0.18 -0.04 4.32 4.48 1xocA1 THR 106 HG23 -0.34 0.04 -0.09 -0.04 1.22 0.79 1xocA1 TYR 107 H 0.19 0.54 -0.11 -0.55 8.29 8.36 1xocA1 TYR 107 HA -0.26 0.07 0.35 -0.75 4.56 3.96 1xocA1 TYR 107 HB2 0.12 0.10 0.05 -0.04 3.06 3.29 1xocA1 TYR 107 HB3 0.18 -0.02 -0.02 -0.04 2.98 3.09 1xocA1 TYR 107 HD2 0.26 0.12 0.01 -0.04 7.15 7.49 1xocA1 TYR 107 HE2 0.07 -0.04 -0.10 -0.04 6.85 6.73 1xocA1 SER 108 H -0.08 0.40 -0.43 -0.55 8.46 7.81 1xocA1 SER 108 HA -0.05 0.05 0.53 -0.75 4.49 4.26 1xocA1 SER 108 HB2 -0.05 0.13 0.13 -0.04 3.95 4.11 1xocA1 SER 108 HB3 -0.03 -0.10 0.04 -0.04 3.93 3.80 1xocA1 VAL 109 H -0.34 0.38 -0.25 -0.55 8.24 7.48 1xocA1 VAL 109 HA -0.16 -0.03 0.32 -0.75 4.13 3.51 1xocA1 VAL 109 HB -0.43 0.19 0.16 -0.04 2.12 2.00 1xocA1 VAL 109 HG13 -0.08 -0.04 -0.13 -0.04 0.97 0.68 1xocA1 VAL 109 HG23 -0.49 0.05 0.03 -0.04 0.95 0.50 1xocA1 PRO 110 HA -1.19 0.04 0.46 -0.51 4.44 3.24 1xocA1 PRO 110 HB2 -0.50 0.03 -0.06 -0.04 2.28 1.72 1xocA1 PRO 110 HB3 -1.23 -0.05 0.00 -0.04 2.02 0.70 1xocA1 PRO 110 HG2 -0.86 0.17 -0.06 -0.04 2.03 1.24 1xocA1 PRO 110 HG3 -1.68 -0.03 -0.02 -0.04 2.03 0.26 1xocA1 PRO 110 HD2 -0.50 0.13 -0.33 -0.04 3.68 2.93 1xocA1 PRO 110 HD3 -0.68 0.07 0.09 -0.04 3.65 3.08 1xocA1 LEU 111 H -0.19 0.29 -0.69 -0.55 8.37 7.24 1xocA1 LEU 111 HA -0.03 0.15 0.70 -0.75 4.35 4.42 1xocA1 LEU 111 HB2 -0.05 0.12 0.09 -0.04 1.64 1.75 1xocA1 LEU 111 HB3 -0.01 -0.06 0.06 -0.04 1.64 1.58 1xocA1 LEU 111 HG 0.01 0.10 -0.06 -0.04 1.64 1.64 1xocA1 LEU 111 HD13 0.01 0.04 -0.19 -0.04 0.93 0.74 1xocA1 LEU 111 HD23 0.01 -0.03 -0.17 -0.04 0.89 0.66 1xocA1 SER 112 H -0.05 0.41 -0.13 -0.55 8.46 8.14 1xocA1 SER 112 HA 0.02 0.05 0.56 -0.75 4.49 4.36 1xocA1 SER 112 HB2 0.01 0.08 0.15 -0.04 3.95 4.14 1xocA1 SER 112 HB3 0.06 0.18 0.18 -0.04 3.93 4.30 1xocA1 LYS 113 H 0.04 0.13 0.19 -0.55 8.42 8.23 1xocA1 LYS 113 HA 0.07 0.18 0.50 -0.75 4.32 4.32 1xocA1 LYS 113 HB2 0.04 0.03 0.11 -0.04 1.87 2.02 1xocA1 LYS 113 HB3 0.04 0.03 0.15 -0.04 1.79 1.97 1xocA1 LYS 113 HG2 0.04 -0.14 0.04 -0.04 1.46 1.36 1xocA1 LYS 113 HG3 0.04 0.02 -0.25 -0.04 1.46 1.23 1xocA1 LYS 113 HD2 0.03 0.02 -0.00 -0.04 1.69 1.69 1xocA1 LYS 113 HD3 0.03 0.02 0.04 -0.04 1.68 1.73 1xocA1 LYS 113 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 1xocA1 LYS 113 HE3 0.02 -0.02 0.02 -0.04 2.99 2.96 1xocA1 ASP 114 H 0.07 -0.04 -0.39 -0.55 8.40 7.49 1xocA1 ASP 114 HA 0.05 0.25 0.66 -0.75 4.63 4.83 1xocA1 ASP 114 HB2 0.06 -0.05 0.00 -0.04 2.71 2.68 1xocA1 ASP 114 HB3 0.05 -0.10 0.07 -0.04 2.70 2.68 1xocA1 TYR 115 H 0.19 0.41 -0.37 -0.55 8.29 7.97 1xocA1 TYR 115 HA 0.07 -0.05 0.42 -0.75 4.56 4.24 1xocA1 TYR 115 HB2 -0.02 0.16 0.12 -0.04 3.06 3.28 1xocA1 TYR 115 HB3 0.01 0.23 0.11 -0.04 2.98 3.29 1xocA1 TYR 115 HD2 -0.01 0.07 -0.07 -0.04 7.15 7.10 1xocA1 TYR 115 HE2 -0.36 -0.02 -0.11 -0.04 6.85 6.31 1xocA1 LYS 116 H -0.12 0.06 0.16 -0.55 8.42 7.97 1xocA1 LYS 116 HA -0.17 0.27 0.80 -0.75 4.32 4.47 1xocA1 LYS 116 HB2 -0.06 -0.06 0.12 -0.04 1.87 1.84 1xocA1 LYS 116 HB3 -0.07 0.00 0.18 -0.04 1.79 1.87 1xocA1 LYS 116 HG2 -0.02 0.04 -0.11 -0.04 1.46 1.33 1xocA1 LYS 116 HG3 -0.01 0.18 -0.24 -0.04 1.46 1.35 1xocA1 LYS 116 HD2 -0.02 0.08 0.11 -0.04 1.69 1.81 1xocA1 LYS 116 HD3 -0.02 -0.03 0.04 -0.04 1.68 1.62 1xocA1 LYS 116 HE2 -0.00 -0.07 0.03 -0.04 2.99 2.91 1xocA1 LYS 116 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94 1xocA1 GLY 117 H -1.81 0.01 -0.13 -0.55 8.43 5.96 1xocA1 GLY 117 HA2 -0.01 0.13 0.49 -0.51 4.01 4.11 1xocA1 GLY 117 HA3 -0.39 0.06 0.38 -0.51 4.01 3.55 1xocA1 GLU 118 H 0.08 0.17 0.18 -0.55 8.60 8.48 1xocA1 GLU 118 HA 0.10 0.56 0.93 -0.75 4.29 5.12 1xocA1 GLU 118 HB2 0.13 -0.02 0.05 -0.04 2.09 2.22 1xocA1 GLU 118 HB3 0.16 -0.09 0.09 -0.04 1.99 2.11 1xocA1 GLU 118 HG2 0.16 -0.03 -0.02 -0.04 2.34 2.42 1xocA1 GLU 118 HG3 0.11 0.14 -0.11 -0.04 2.34 2.44 1xocA1 ARG 119 H 0.27 0.16 -0.19 -0.55 8.46 8.16 1xocA1 ARG 119 HA 0.14 0.14 0.70 -0.75 4.34 4.56 1xocA1 ARG 119 HB2 0.23 0.12 0.07 -0.04 1.90 2.28 1xocA1 ARG 119 HB3 0.20 -0.09 0.14 -0.04 1.80 2.01 1xocA1 ARG 119 HG2 0.14 -0.05 -0.27 -0.04 1.67 1.44 1xocA1 ARG 119 HG3 0.12 0.23 -0.07 -0.04 1.67 1.91 1xocA1 ARG 119 HD2 0.09 -0.12 -0.01 -0.04 3.22 3.13 1xocA1 ARG 119 HD3 0.12 0.03 -0.22 -0.04 3.22 3.12 1xocA1 GLY 120 H 0.27 0.33 -0.40 -0.55 8.43 8.08 1xocA1 GLY 120 HA2 0.24 0.11 0.23 -0.51 4.01 4.08 1xocA1 GLY 120 HA3 0.23 0.16 0.21 -0.51 4.01 4.10 1xocA1 SER 121 H 0.13 0.19 -0.30 -0.55 8.46 7.93 1xocA1 SER 121 HA 0.14 0.05 0.27 -0.75 4.49 4.20 1xocA1 SER 121 HB2 0.11 0.07 0.05 -0.04 3.95 4.14 1xocA1 SER 121 HB3 0.07 0.03 -0.07 -0.04 3.93 3.91 1xocA1 THR 122 H -0.05 0.37 -0.33 -0.55 8.28 7.73 1xocA1 THR 122 HA -0.19 -0.01 0.33 -0.75 4.39 3.76 1xocA1 THR 122 HB -0.74 0.22 0.02 -0.04 4.32 3.78 1xocA1 THR 122 HG23 -0.61 -0.02 -0.08 -0.04 1.22 0.47 1xocA1 TYR 123 H -0.01 0.46 -0.35 -0.55 8.29 7.85 1xocA1 TYR 123 HA 0.08 0.11 0.84 -0.75 4.56 4.82 1xocA1 TYR 123 HB2 -0.07 0.13 -0.08 -0.04 3.06 3.00 1xocA1 TYR 123 HB3 0.00 0.01 0.02 -0.04 2.98 2.98 1xocA1 TYR 123 HD2 0.03 0.06 -0.08 -0.04 7.15 7.12 1xocA1 TYR 123 HE2 -0.21 -0.00 -0.08 -0.04 6.85 6.52 1xocA1 GLU 124 H 0.07 0.23 -0.08 -0.55 8.60 8.27 1xocA1 GLU 124 HA 0.08 0.19 0.22 -0.75 4.29 4.03 1xocA1 GLU 124 HB2 0.13 -0.01 0.05 -0.04 2.09 2.22 1xocA1 GLU 124 HB3 0.12 0.07 -0.01 -0.04 1.99 2.13 1xocA1 GLU 124 HG2 0.10 0.10 0.07 -0.04 2.34 2.56 1xocA1 GLU 124 HG3 0.13 -0.03 -0.17 -0.04 2.34 2.23 1xocA1 MET 125 H -0.03 0.06 -0.45 -0.55 8.47 7.51 1xocA1 MET 125 HA -0.68 0.13 0.66 -0.75 4.52 3.87 1xocA1 MET 125 HB2 -0.62 0.08 0.08 -0.04 2.15 1.65 1xocA1 MET 125 HB3 -0.17 -0.04 -0.01 -0.04 2.03 1.77 1xocA1 MET 125 HG2 -0.23 0.01 -0.33 -0.04 2.63 2.03 1xocA1 MET 125 HG3 -0.07 -0.06 -0.03 -0.04 2.56 2.36 1xocA1 MET 125 HE3 -0.00 -0.00 -0.14 -0.04 2.10 1.91 1xocA1 LEU 126 H -0.04 0.59 -0.22 -0.55 8.37 8.15 1xocA1 LEU 126 HA -0.17 -0.00 0.60 -0.75 4.35 4.03 1xocA1 LEU 126 HB2 0.06 0.24 0.11 -0.04 1.64 2.02 1xocA1 LEU 126 HB3 0.02 -0.03 -0.14 -0.04 1.64 1.44 1xocA1 LEU 126 HG -0.02 -0.08 -0.02 -0.04 1.64 1.47 1xocA1 LEU 126 HD13 0.37 -0.01 -0.05 -0.04 0.93 1.20 1xocA1 LEU 126 HD23 -0.42 -0.01 -0.10 -0.04 0.89 0.32 1xocA1 LYS 127 H -0.09 0.54 0.48 -0.55 8.42 8.80 1xocA1 LYS 127 HA -0.02 0.16 0.79 -0.75 4.32 4.49 1xocA1 LYS 127 HB2 -0.05 -0.03 -0.16 -0.04 1.87 1.58 1xocA1 LYS 127 HB3 -0.04 -0.02 -0.08 -0.04 1.79 1.61 1xocA1 LYS 127 HG2 -0.02 -0.02 -0.22 -0.04 1.46 1.16 1xocA1 LYS 127 HG3 -0.01 0.01 -0.01 -0.04 1.46 1.41 1xocA1 LYS 127 HD2 -0.03 -0.04 -0.14 -0.04 1.69 1.45 1xocA1 LYS 127 HD3 -0.01 -0.04 -0.08 -0.04 1.68 1.50 1xocA1 LYS 127 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 1xocA1 LYS 127 HE3 -0.03 0.10 -0.19 -0.04 2.99 2.83 1xocA1 SER 128 H -0.04 0.39 0.31 -0.55 8.46 8.59 1xocA1 SER 128 HA -0.02 0.18 0.53 -0.75 4.49 4.42 1xocA1 SER 128 HB2 -0.04 -0.03 0.01 -0.04 3.95 3.85 1xocA1 SER 128 HB3 -0.02 0.15 -0.15 -0.04 3.93 3.86 1xocA1 VAL 129 H -0.05 0.30 0.13 -0.55 8.24 8.08 1xocA1 VAL 129 HA -0.21 0.24 1.03 -0.75 4.13 4.43 1xocA1 VAL 129 HB -0.06 0.04 0.05 -0.04 2.12 2.11 1xocA1 VAL 129 HG13 -0.47 -0.02 -0.19 -0.04 0.97 0.25 1xocA1 VAL 129 HG23 0.15 -0.00 -0.26 -0.04 0.95 0.80 1xocA1 GLU 130 H -0.23 0.56 0.29 -0.55 8.60 8.68 1xocA1 GLU 130 HA -0.08 0.17 0.92 -0.75 4.29 4.54 1xocA1 GLU 130 HB2 -0.09 -0.05 0.05 -0.04 2.09 1.97 1xocA1 GLU 130 HB3 -0.06 0.09 -0.07 -0.04 1.99 1.90 1xocA1 GLU 130 HG2 -0.05 0.06 -0.16 -0.04 2.34 2.15 1xocA1 GLU 130 HG3 -0.07 -0.05 -0.28 -0.04 2.34 1.89 1xocA1 LYS 131 H -0.07 0.19 0.19 -0.55 8.42 8.17 1xocA1 LYS 131 HA -0.09 0.12 0.85 -0.75 4.32 4.45 1xocA1 LYS 131 HB2 -0.05 -0.00 0.08 -0.04 1.87 1.85 1xocA1 LYS 131 HB3 -0.05 0.03 0.16 -0.04 1.79 1.89 1xocA1 LYS 131 HG2 -0.05 -0.06 -0.21 -0.04 1.46 1.10 1xocA1 LYS 131 HG3 -0.06 0.06 0.06 -0.04 1.46 1.47 1xocA1 LYS 131 HD2 -0.05 -0.05 -0.06 -0.04 1.69 1.49 1xocA1 LYS 131 HD3 -0.04 0.04 -0.05 -0.04 1.68 1.58 1xocA1 LYS 131 HE2 -0.06 -0.04 -0.24 -0.04 2.99 2.61 1xocA1 LYS 131 HE3 -0.09 -0.02 -0.09 -0.04 2.99 2.75 1xocA1 LYS 132 H -0.06 0.68 0.40 -0.55 8.42 8.89 1xocA1 LYS 132 HA -0.03 0.20 0.84 -0.75 4.32 4.57 1xocA1 LYS 132 HB2 -0.03 -0.04 -0.16 -0.04 1.87 1.60 1xocA1 LYS 132 HB3 -0.02 -0.00 0.05 -0.04 1.79 1.78 1xocA1 LYS 132 HG2 -0.06 -0.00 -0.38 -0.04 1.46 0.98 1xocA1 LYS 132 HG3 -0.04 -0.03 -0.16 -0.04 1.46 1.20 1xocA1 LYS 132 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 1xocA1 LYS 132 HD3 -0.04 0.15 -0.14 -0.04 1.68 1.61 1xocA1 LYS 132 HE2 -0.04 -0.02 -0.12 -0.04 2.99 2.76 1xocA1 LYS 132 HE3 -0.03 -0.02 -0.08 -0.04 2.99 2.82 1xocA1 GLY 133 H -0.04 0.36 0.26 -0.55 8.43 8.46 1xocA1 GLY 133 HA2 -0.02 0.13 0.38 -0.51 4.01 3.99 1xocA1 GLY 133 HA3 -0.00 0.08 0.41 -0.51 4.01 3.99 1xocA1 ASP 134 H -0.03 0.24 0.17 -0.55 8.40 8.23 1xocA1 ASP 134 HA -0.20 0.05 0.46 -0.75 4.63 4.19 1xocA1 ASP 134 HB2 -0.11 0.04 0.14 -0.04 2.71 2.74 1xocA1 ASP 134 HB3 -0.59 0.03 0.11 -0.04 2.70 2.21 1xocA1 TYR 135 H 0.06 0.08 -0.28 -0.55 8.29 7.59 1xocA1 TYR 135 HA -0.02 0.10 0.89 -0.75 4.56 4.78 1xocA1 TYR 135 HB2 -0.02 -0.01 0.09 -0.04 3.06 3.08 1xocA1 TYR 135 HB3 -0.02 0.22 0.24 -0.04 2.98 3.38 1xocA1 TYR 135 HD2 -0.03 0.03 -0.04 -0.04 7.15 7.07 1xocA1 TYR 135 HE2 -0.02 0.09 0.06 -0.04 6.85 6.94 1xocA1 GLU 136 H -0.01 0.38 -0.11 -0.55 8.60 8.31 1xocA1 GLU 136 HA 0.03 0.40 1.22 -0.75 4.29 5.19 1xocA1 GLU 136 HB2 0.04 -0.01 -0.25 -0.04 2.09 1.83 1xocA1 GLU 136 HB3 0.01 -0.11 -0.15 -0.04 1.99 1.70 1xocA1 GLU 136 HG2 -0.00 0.00 -0.26 -0.04 2.34 2.03 1xocA1 GLU 136 HG3 0.02 0.00 -0.08 -0.04 2.34 2.24 1xocA1 VAL 137 H -0.01 0.73 0.40 -0.55 8.24 8.81 1xocA1 VAL 137 HA -0.13 0.22 1.15 -0.75 4.13 4.61 1xocA1 VAL 137 HB -0.16 0.00 0.06 -0.04 2.12 1.97 1xocA1 VAL 137 HG13 -0.68 0.01 -0.26 -0.04 0.97 0.01 1xocA1 VAL 137 HG23 -0.10 -0.03 -0.21 -0.04 0.95 0.56 1xocA1 LEU 138 H -0.18 0.64 0.33 -0.55 8.37 8.60 1xocA1 LEU 138 HA -0.02 0.23 1.12 -0.75 4.35 4.93 1xocA1 LEU 138 HB2 -0.04 -0.03 -0.02 -0.04 1.64 1.50 1xocA1 LEU 138 HB3 -0.08 -0.02 0.11 -0.04 1.64 1.61 1xocA1 LEU 138 HG -0.02 0.07 -0.41 -0.04 1.64 1.24 1xocA1 LEU 138 HD13 0.01 0.01 -0.17 -0.04 0.93 0.73 1xocA1 LEU 138 HD23 -0.03 -0.01 -0.12 -0.04 0.89 0.69 1xocA1 PHE 139 H 0.22 0.67 0.34 -0.55 8.34 9.02 1xocA1 PHE 139 HA -0.09 0.22 1.04 -0.75 4.62 5.04 1xocA1 PHE 139 HB2 0.05 -0.08 0.19 -0.04 3.15 3.27 1xocA1 PHE 139 HB3 -0.35 0.06 -0.02 -0.04 3.06 2.72 1xocA1 PHE 139 HD2 -0.03 0.09 -0.03 -0.04 7.28 7.28 1xocA1 PHE 139 HE2 -0.49 0.01 -0.09 -0.04 7.38 6.76 1xocA1 PHE 139 HZ -0.81 -0.01 -0.11 -0.04 7.32 6.36 1xocA1 LYS 140 H -0.01 0.69 0.36 -0.55 8.42 8.90 1xocA1 LYS 140 HA -0.03 0.22 1.10 -0.75 4.32 4.86 1xocA1 LYS 140 HB2 -0.04 -0.07 0.11 -0.04 1.87 1.83 1xocA1 LYS 140 HB3 -0.04 0.10 0.03 -0.04 1.79 1.84 1xocA1 LYS 140 HG2 -0.03 0.02 -0.11 -0.04 1.46 1.30 1xocA1 LYS 140 HG3 -0.03 -0.08 -0.43 -0.04 1.46 0.87 1xocA1 LYS 140 HD2 -0.04 -0.03 -0.14 -0.04 1.69 1.44 1xocA1 LYS 140 HD3 -0.04 -0.00 -0.11 -0.04 1.68 1.49 1xocA1 LYS 140 HE2 -0.03 0.05 -0.06 -0.04 2.99 2.91 1xocA1 LYS 140 HE3 -0.03 -0.03 -0.07 -0.04 2.99 2.82 1xocA1 LEU 141 H -0.08 0.81 0.33 -0.55 8.37 8.89 1xocA1 LEU 141 HA -0.18 0.08 1.05 -0.75 4.35 4.54 1xocA1 LEU 141 HB2 -0.10 -0.02 0.07 -0.04 1.64 1.55 1xocA1 LEU 141 HB3 -0.22 0.14 0.09 -0.04 1.64 1.61 1xocA1 LEU 141 HG -0.35 -0.00 -0.21 -0.04 1.64 1.04 1xocA1 LEU 141 HD13 -0.24 -0.07 -0.46 -0.04 0.93 0.12 1xocA1 LEU 141 HD23 -0.03 0.06 0.03 -0.04 0.89 0.90 1xocA1 LYS 142 H -0.27 0.75 0.31 -0.55 8.42 8.66 1xocA1 LYS 142 HA -0.03 0.05 0.56 -0.75 4.32 4.14 1xocA1 LYS 142 HB2 -0.21 0.03 0.00 -0.04 1.87 1.65 1xocA1 LYS 142 HB3 0.09 -0.06 0.02 -0.04 1.79 1.80 1xocA1 LYS 142 HG2 -0.01 -0.07 -0.05 -0.04 1.46 1.28 1xocA1 LYS 142 HG3 -0.10 0.02 -0.42 -0.04 1.46 0.92 1xocA1 LYS 142 HD2 0.06 0.07 -0.05 -0.04 1.69 1.74 1xocA1 LYS 142 HD3 0.08 -0.11 -0.03 -0.04 1.68 1.58 1xocA1 LYS 142 HE2 0.01 -0.05 0.01 -0.04 2.99 2.92 1xocA1 LYS 142 HE3 0.01 0.26 -0.10 -0.04 2.99 3.12 1xocA1 TYR 143 H -0.47 0.31 0.08 -0.55 8.29 7.65 1xocA1 TYR 143 HA -0.00 0.08 0.35 -0.75 4.56 4.23 1xocA1 TYR 143 HB2 0.00 -0.01 0.06 -0.04 3.06 3.07 1xocA1 TYR 143 HB3 -0.00 0.10 0.03 -0.04 2.98 3.07 1xocA1 TYR 143 HD2 -0.01 0.16 -0.39 -0.04 7.15 6.88 1xocA1 TYR 143 HE2 -0.04 0.01 -0.11 -0.04 6.85 6.68 1xocA1 LYS 144 H 0.16 0.12 0.07 -0.55 8.42 8.21 1xocA1 LYS 144 HA 0.06 0.11 0.40 -0.75 4.32 4.13 1xocA1 LYS 144 HB2 0.10 -0.00 0.11 -0.04 1.87 2.03 1xocA1 LYS 144 HB3 0.08 0.01 -0.02 -0.04 1.79 1.82 1xocA1 LYS 144 HG2 0.03 0.01 -0.26 -0.04 1.46 1.20 1xocA1 LYS 144 HG3 0.05 -0.06 -0.05 -0.04 1.46 1.36 1xocA1 LYS 144 HD2 0.04 -0.02 0.04 -0.04 1.69 1.71 1xocA1 LYS 144 HD3 0.03 0.07 0.05 -0.04 1.68 1.79 1xocA1 LYS 144 HE2 -0.01 -0.02 -0.16 -0.04 2.99 2.77 1xocA1 LYS 144 HE3 0.02 -0.06 -0.02 -0.04 2.99 2.89 1xocA1 ASP 145 H 0.08 0.21 0.11 -0.55 8.40 8.25 1xocA1 ASP 145 HA 0.14 0.25 0.58 -0.75 4.63 4.84 1xocA1 ASP 145 HB2 0.25 0.22 -0.25 -0.04 2.71 2.89 1xocA1 ASP 145 HB3 0.03 -0.04 0.06 -0.04 2.70 2.71 1xocA1 GLY 146 H 0.10 0.39 0.12 -0.55 8.43 8.50 1xocA1 GLY 146 HA2 -0.10 0.04 0.42 -0.51 4.01 3.86 1xocA1 GLY 146 HA3 -0.18 0.16 0.32 -0.51 4.01 3.80 1xocA1 ASN 147 H -0.00 0.13 -0.42 -0.55 8.53 7.70 1xocA1 ASN 147 HA -0.29 0.07 0.43 -0.75 4.76 4.21 1xocA1 ASN 147 HB2 0.02 0.05 -0.03 -0.04 2.88 2.87 1xocA1 ASN 147 HB3 -0.03 0.05 -0.04 -0.04 2.79 2.72 1xocA1 ASN 147 HD21 0.28 -0.01 -0.08 -0.04 7.03 7.18 1xocA1 ASN 147 HD22 0.17 0.00 -0.04 -0.04 7.74 7.83 1xocA1 PHE 148 H 0.00 0.54 -0.23 -0.55 8.34 8.10 1xocA1 PHE 148 HA -0.21 0.14 0.52 -0.75 4.62 4.31 1xocA1 PHE 148 HB2 -0.15 0.05 0.05 -0.04 3.15 3.07 1xocA1 PHE 148 HB3 -0.19 0.04 0.12 -0.04 3.06 2.98 1xocA1 PHE 148 HD2 -0.48 0.05 -0.09 -0.04 7.28 6.71 1xocA1 PHE 148 HE2 -0.48 0.02 -0.11 -0.04 7.38 6.76 1xocA1 PHE 148 HZ -2.16 -0.01 -0.10 -0.04 7.32 5.01 1xocA1 TYR 149 H -0.09 0.20 -0.02 -0.55 8.29 7.83 1xocA1 TYR 149 HA -0.66 0.05 0.38 -0.75 4.56 3.57 1xocA1 TYR 149 HB2 -0.42 0.00 0.05 -0.04 3.06 2.65 1xocA1 TYR 149 HB3 -0.23 0.05 0.06 -0.04 2.98 2.82 1xocA1 TYR 149 HD2 -0.21 0.00 -0.16 -0.04 7.15 6.74 1xocA1 TYR 149 HE2 -0.02 -0.00 -0.09 -0.04 6.85 6.69 1xocA1 ASN 150 H -0.35 0.36 -0.37 -0.55 8.53 7.63 1xocA1 ASN 150 HA -0.25 0.12 0.26 -0.75 4.76 4.13 1xocA1 ASN 150 HB2 -0.93 0.12 -0.01 -0.04 2.88 2.03 1xocA1 ASN 150 HB3 -0.09 -0.02 -0.01 -0.04 2.79 2.62 1xocA1 ASN 150 HD21 -0.10 -0.03 0.01 -0.04 7.03 6.86 1xocA1 ASN 150 HD22 -0.64 0.36 0.14 -0.04 7.74 7.56 1xocA1 ASN 151 H -0.31 0.25 -0.29 -0.55 8.53 7.63 1xocA1 ASN 151 HA -0.11 0.15 0.89 -0.75 4.76 4.94 1xocA1 ASN 151 HB2 -0.10 0.15 0.15 -0.04 2.88 3.05 1xocA1 ASN 151 HB3 -0.08 -0.01 -0.01 -0.04 2.79 2.66 1xocA1 ASN 151 HD21 0.27 0.13 -0.02 -0.04 7.03 7.37 1xocA1 ASN 151 HD22 0.15 -0.01 -0.04 -0.04 7.74 7.80 1xocA1 ALA 152 H -0.34 0.51 0.31 -0.55 8.40 8.33 1xocA1 ALA 152 HA -0.24 0.04 0.34 -0.75 4.34 3.73 1xocA1 ALA 152 HB3 -0.35 0.07 0.14 -0.04 1.41 1.23 1xocA1 LEU 153 H -0.54 0.40 -0.13 -0.55 8.37 7.55 1xocA1 LEU 153 HA -0.11 0.05 0.34 -0.75 4.35 3.88 1xocA1 LEU 153 HB2 -0.51 0.22 -0.03 -0.04 1.64 1.27 1xocA1 LEU 153 HB3 -0.29 -0.11 -0.09 -0.04 1.64 1.12 1xocA1 LEU 153 HG -1.11 0.12 -0.02 -0.04 1.64 0.59 1xocA1 LEU 153 HD13 -0.57 0.01 -0.05 -0.04 0.93 0.28 1xocA1 LEU 153 HD23 -0.58 -0.02 -0.08 -0.04 0.89 0.18 1xocA1 ASP 154 H -0.17 0.19 -0.54 -0.55 8.40 7.34 1xocA1 ASP 154 HA 0.02 0.29 0.78 -0.75 4.63 4.97 1xocA1 ASP 154 HB2 -0.11 -0.03 -0.01 -0.04 2.71 2.52 1xocA1 ASP 154 HB3 -0.10 -0.10 -0.43 -0.04 2.70 2.03 1xocA1 SER 155 H -0.03 0.29 -0.31 -0.55 8.46 7.86 1xocA1 SER 155 HA 0.00 0.11 0.68 -0.75 4.49 4.53 1xocA1 SER 155 HB2 -0.05 0.07 0.05 -0.04 3.95 3.98 1xocA1 SER 155 HB3 0.02 -0.07 0.05 -0.04 3.93 3.89 1xocA1 THR 156 H 0.17 0.23 -0.24 -0.55 8.28 7.89 1xocA1 THR 156 HA 0.02 0.07 0.59 -0.75 4.39 4.31 1xocA1 THR 156 HB -0.17 -0.05 0.11 -0.04 4.32 4.17 1xocA1 THR 156 HG23 -0.73 -0.01 -0.22 -0.04 1.22 0.23 1xocA1 ALA 157 H -0.04 0.10 0.12 -0.55 8.40 8.03 1xocA1 ALA 157 HA -1.04 0.25 0.47 -0.75 4.34 3.27 1xocA1 ALA 157 HB3 -0.43 -0.04 0.01 -0.04 1.41 0.91 1xocA1 ILE 158 H -0.29 0.58 0.32 -0.55 8.25 8.32 1xocA1 ILE 158 HA -0.05 0.04 0.45 -0.75 4.18 3.87 1xocA1 ILE 158 HB -0.01 -0.05 0.08 -0.04 1.89 1.87 1xocA1 ILE 158 HG12 -0.04 0.17 0.06 -0.04 1.49 1.64 1xocA1 ILE 158 HG13 0.05 -0.07 -0.09 -0.04 1.21 1.05 1xocA1 ILE 158 HG23 0.14 0.00 -0.26 -0.04 0.93 0.78 1xocA1 ILE 158 HD13 0.16 -0.01 -0.11 -0.04 0.88 0.87 1xocA1 LEU 159 H 0.01 0.16 0.22 -0.55 8.37 8.21 1xocA1 LEU 159 HA 0.11 0.26 0.78 -0.75 4.35 4.74 1xocA1 LEU 159 HB2 0.07 -0.04 0.02 -0.04 1.64 1.65 1xocA1 LEU 159 HB3 -0.10 0.05 0.03 -0.04 1.64 1.57 1xocA1 LEU 159 HG -0.19 0.14 -0.00 -0.04 1.64 1.54 1xocA1 LEU 159 HD13 -0.16 -0.02 -0.02 -0.04 0.93 0.69 1xocA1 LEU 159 HD23 -0.18 -0.01 -0.09 -0.04 0.89 0.57 1xocA1 PRO 160 HA -0.56 0.03 0.63 -0.51 4.44 4.04 1xocA1 PRO 160 HB2 -1.15 -0.11 0.05 -0.04 2.28 1.04 1xocA1 PRO 160 HB3 -1.99 0.08 0.06 -0.04 2.02 0.12 1xocA1 PRO 160 HG2 -0.30 -0.06 0.21 -0.04 2.03 1.84 1xocA1 PRO 160 HG3 -0.22 0.18 0.15 -0.04 2.03 2.10 1xocA1 PRO 160 HD2 -0.14 0.09 0.27 -0.04 3.68 3.85 1xocA1 PRO 160 HD3 0.04 0.34 0.33 -0.04 3.65 4.32 1xocA1 LYS 161 H -0.23 0.21 0.23 -0.55 8.42 8.07 1xocA1 LYS 161 HA -1.03 0.11 0.35 -0.75 4.32 2.99 1xocA1 LYS 161 HB2 -0.21 0.09 0.05 -0.04 1.87 1.76 1xocA1 LYS 161 HB3 -0.17 -0.04 0.01 -0.04 1.79 1.55 1xocA1 LYS 161 HG2 -0.31 -0.01 -0.11 -0.04 1.46 1.00 1xocA1 LYS 161 HG3 -0.71 0.04 0.07 -0.04 1.46 0.82 1xocA1 LYS 161 HD2 -0.03 0.13 0.00 -0.04 1.69 1.75 1xocA1 LYS 161 HD3 -0.08 -0.07 -0.06 -0.04 1.68 1.43 1xocA1 LYS 161 HE2 -0.11 -0.00 -0.03 -0.04 2.99 2.81 1xocA1 LYS 161 HE3 -0.06 0.07 0.02 -0.04 2.99 2.98 1xocA1 HIS 162 H -0.45 0.07 -0.17 -0.55 8.41 7.32 1xocA1 HIS 162 HA -0.15 0.12 0.36 -0.75 4.63 4.21 1xocA1 HIS 162 HB2 -0.07 0.08 0.09 -0.04 3.26 3.32 1xocA1 HIS 162 HB3 -0.08 -0.02 0.06 -0.04 3.20 3.12 1xocA1 HIS 162 HD2 -0.08 0.08 -0.28 -0.04 6.97 6.64 1xocA1 HIS 162 HE1 0.06 0.06 -0.13 -0.04 7.75 7.69 1xocA1 ILE 163 H -0.50 0.21 -0.59 -0.55 8.25 6.81 1xocA1 ILE 163 HA -0.06 0.23 0.97 -0.75 4.18 4.57 1xocA1 ILE 163 HB -0.25 0.08 0.13 -0.04 1.89 1.81 1xocA1 ILE 163 HG12 0.07 0.07 -0.06 -0.04 1.49 1.52 1xocA1 ILE 163 HG13 -0.27 -0.16 -0.15 -0.04 1.21 0.58 1xocA1 ILE 163 HG23 0.07 0.01 -0.06 -0.04 0.93 0.90 1xocA1 ILE 163 HD13 0.09 0.01 0.02 -0.04 0.88 0.96 1xocA1 LEU 164 H -0.42 0.40 0.16 -0.55 8.37 7.96 1xocA1 LEU 164 HA -0.18 0.19 0.70 -0.75 4.35 4.31 1xocA1 LEU 164 HB2 -0.26 0.03 -0.04 -0.04 1.64 1.33 1xocA1 LEU 164 HB3 -0.04 0.01 0.08 -0.04 1.64 1.65 1xocA1 LEU 164 HG -0.61 -0.03 -0.05 -0.04 1.64 0.91 1xocA1 LEU 164 HD13 -0.97 -0.00 -0.03 -0.04 0.93 -0.12 1xocA1 LEU 164 HD23 -0.29 0.02 -0.06 -0.04 0.89 0.52 1xocA1 GLY 165 H -0.41 0.53 -0.01 -0.55 8.43 7.99 1xocA1 GLY 165 HA2 -0.79 0.02 0.18 -0.51 4.01 2.92 1xocA1 GLY 165 HA3 -0.44 0.06 0.33 -0.51 4.01 3.45 1xocA1 ASN 166 H -0.13 0.08 -0.43 -0.55 8.53 7.50 1xocA1 ASN 166 HA -0.04 0.23 0.89 -0.75 4.76 5.09 1xocA1 ASN 166 HB2 -0.06 -0.04 -0.09 -0.04 2.88 2.64 1xocA1 ASN 166 HB3 -0.04 0.02 -0.04 -0.04 2.79 2.68 1xocA1 ASN 166 HD21 -0.02 -0.02 0.01 -0.04 7.03 6.96 1xocA1 ASN 166 HD22 -0.02 0.00 -0.01 -0.04 7.74 7.67 1xocA1 VAL 167 H -0.05 0.37 -0.20 -0.55 8.24 7.81 1xocA1 VAL 167 HA -0.01 0.09 0.60 -0.75 4.13 4.05 1xocA1 VAL 167 HB 0.01 0.07 0.06 -0.04 2.12 2.22 1xocA1 VAL 167 HG13 -0.00 0.03 -0.23 -0.04 0.97 0.73 1xocA1 VAL 167 HG23 -0.04 -0.04 0.03 -0.04 0.95 0.86 1xocA1 PRO 168 HA 0.02 0.05 0.39 -0.51 4.44 4.40 1xocA1 PRO 168 HB2 0.01 -0.09 0.05 -0.04 2.28 2.21 1xocA1 PRO 168 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 1xocA1 PRO 168 HG2 0.00 0.04 0.08 -0.04 2.03 2.10 1xocA1 PRO 168 HG3 0.00 0.10 0.08 -0.04 2.03 2.17 1xocA1 PRO 168 HD2 -0.00 0.04 0.15 -0.04 3.68 3.83 1xocA1 PRO 168 HD3 -0.00 0.25 0.27 -0.04 3.65 4.13 1xocA1 ILE 169 H 0.04 0.15 0.16 -0.55 8.25 8.06 1xocA1 ILE 169 HA 0.08 0.11 0.33 -0.75 4.18 3.94 1xocA1 ILE 169 HB 0.06 -0.07 0.09 -0.04 1.89 1.94 1xocA1 ILE 169 HG12 0.06 0.00 0.03 -0.04 1.49 1.54 1xocA1 ILE 169 HG13 0.07 0.09 0.06 -0.04 1.21 1.39 1xocA1 ILE 169 HG23 0.13 0.05 -0.25 -0.04 0.93 0.83 1xocA1 ILE 169 HD13 0.03 0.02 0.03 -0.04 0.88 0.92 1xocA1 ALA 170 H 0.03 0.03 -0.19 -0.55 8.40 7.72 1xocA1 ALA 170 HA 0.02 0.28 0.44 -0.75 4.34 4.33 1xocA1 ALA 170 HB3 0.01 -0.00 0.05 -0.04 1.41 1.42 1xocA1 ASP 171 H 0.00 0.45 -0.57 -0.55 8.40 7.74 1xocA1 ASP 171 HA -0.05 0.18 0.81 -0.75 4.63 4.83 1xocA1 ASP 171 HB2 -0.01 0.10 -0.02 -0.04 2.71 2.73 1xocA1 ASP 171 HB3 -0.03 -0.05 0.10 -0.04 2.70 2.68 1xocA1 LEU 172 H -0.01 0.53 -0.19 -0.55 8.37 8.15 1xocA1 LEU 172 HA -0.03 0.04 0.30 -0.75 4.35 3.91 1xocA1 LEU 172 HB2 0.07 0.09 0.08 -0.04 1.64 1.84 1xocA1 LEU 172 HB3 0.10 -0.01 0.03 -0.04 1.64 1.72 1xocA1 LEU 172 HG 0.07 -0.06 -0.08 -0.04 1.64 1.53 1xocA1 LEU 172 HD13 0.03 0.01 -0.02 -0.04 0.93 0.91 1xocA1 LEU 172 HD23 0.13 -0.00 -0.05 -0.04 0.89 0.92 1xocA1 GLU 173 H -0.37 0.19 -0.20 -0.55 8.60 7.68 1xocA1 GLU 173 HA -0.66 0.02 0.21 -0.75 4.29 3.11 1xocA1 GLU 173 HB2 -1.13 -0.01 -0.00 -0.04 2.09 0.91 1xocA1 GLU 173 HB3 -0.35 0.05 -0.03 -0.04 1.99 1.62 1xocA1 GLU 173 HG2 -0.21 0.03 -0.23 -0.04 2.34 1.88 1xocA1 GLU 173 HG3 -0.39 -0.09 -0.05 -0.04 2.34 1.77 1xocA1 GLU 174 H -0.15 0.12 -0.36 -0.55 8.60 7.67 1xocA1 GLU 174 HA -0.08 0.10 0.44 -0.75 4.29 3.99 1xocA1 GLU 174 HB2 -0.06 -0.04 0.08 -0.04 2.09 2.04 1xocA1 GLU 174 HB3 -0.08 -0.01 0.03 -0.04 1.99 1.90 1xocA1 GLU 174 HG2 -0.07 0.10 0.01 -0.04 2.34 2.33 1xocA1 GLU 174 HG3 -0.04 -0.02 -0.14 -0.04 2.34 2.09 1xocA1 ASN 175 H -0.06 0.40 -0.49 -0.55 8.53 7.84 1xocA1 ASN 175 HA -0.00 0.01 0.22 -0.75 4.76 4.23 1xocA1 ASN 175 HB2 -0.01 0.17 0.14 -0.04 2.88 3.13 1xocA1 ASN 175 HB3 0.06 -0.03 0.08 -0.04 2.79 2.86 1xocA1 ASN 175 HD21 0.01 0.01 0.02 -0.04 7.03 7.03 1xocA1 ASN 175 HD22 -0.00 0.08 0.01 -0.04 7.74 7.79 1xocA1 GLU 176 H 0.03 0.17 0.18 -0.55 8.60 8.43 1xocA1 GLU 176 HA 0.00 0.11 0.45 -0.75 4.29 4.10 1xocA1 GLU 176 HB2 0.00 0.08 0.16 -0.04 2.09 2.29 1xocA1 GLU 176 HB3 0.03 0.03 0.07 -0.04 1.99 2.08 1xocA1 GLU 176 HG2 0.00 0.09 -0.01 -0.04 2.34 2.38 1xocA1 GLU 176 HG3 -0.01 -0.15 -0.03 -0.04 2.34 2.11 1xocA1 PHE 177 H 0.19 0.11 -0.34 -0.55 8.34 7.74 1xocA1 PHE 177 HA 0.01 0.12 0.25 -0.75 4.62 4.25 1xocA1 PHE 177 HB2 0.01 0.01 0.03 -0.04 3.15 3.15 1xocA1 PHE 177 HB3 0.02 0.04 -0.06 -0.04 3.06 3.02 1xocA1 PHE 177 HD2 0.05 0.05 -0.19 -0.04 7.28 7.14 1xocA1 PHE 177 HE2 0.06 0.03 0.08 -0.04 7.38 7.51 1xocA1 PHE 177 HZ 0.16 0.25 0.18 -0.04 7.32 7.87 1xocA1 ASN 178 H 0.17 0.60 -0.38 -0.55 8.53 8.37 1xocA1 ASN 178 HA 0.26 0.16 0.27 -0.75 4.76 4.70 1xocA1 ASN 178 HB2 0.06 0.25 -0.01 -0.04 2.88 3.14 1xocA1 ASN 178 HB3 0.09 -0.22 0.01 -0.04 2.79 2.63 1xocA1 ASN 178 HD21 0.01 0.10 0.01 -0.04 7.03 7.11 1xocA1 ASN 178 HD22 -0.02 0.34 -0.00 -0.04 7.74 8.02 1xocA1 ARG 179 H 0.01 0.25 -0.42 -0.55 8.46 7.76 1xocA1 ARG 179 HA 0.09 0.16 1.02 -0.75 4.34 4.85 1xocA1 ARG 179 HB2 -0.03 -0.06 0.13 -0.04 1.90 1.91 1xocA1 ARG 179 HB3 -0.04 -0.01 -0.01 -0.04 1.80 1.71 1xocA1 ARG 179 HG2 0.06 0.14 0.00 -0.04 1.67 1.82 1xocA1 ARG 179 HG3 -0.01 -0.05 -0.30 -0.04 1.67 1.27 1xocA1 ARG 179 HD2 -0.16 -0.01 -0.00 -0.04 3.22 3.00 1xocA1 ARG 179 HD3 -0.06 0.04 -0.04 -0.04 3.22 3.11 1xocA1 LYS 180 H -0.04 0.25 0.22 -0.55 8.42 8.30 1xocA1 LYS 180 HA -0.46 0.00 0.98 -0.75 4.32 4.09 1xocA1 LYS 180 HB2 0.01 0.00 0.11 -0.04 1.87 1.95 1xocA1 LYS 180 HB3 0.12 0.00 0.19 -0.04 1.79 2.06 1xocA1 LYS 180 HG2 0.50 0.00 0.02 -0.04 1.46 1.93 1xocA1 LYS 180 HG3 0.14 0.00 -0.43 -0.04 1.46 1.13 1xocA1 LYS 180 HD2 -0.06 0.00 0.02 -0.04 1.69 1.60 1xocA1 LYS 180 HD3 0.07 0.00 0.07 -0.04 1.68 1.77 1xocA1 LYS 180 HE2 -0.22 -0.03 0.10 -0.04 2.99 2.81 1xocA1 LYS 180 HE3 -0.14 0.08 0.11 -0.04 2.99 3.00 1xocA1 LYS 181 H -0.18 0.29 0.01 -0.55 8.42 7.98 1xocA1 LYS 181 HA -0.16 0.29 0.92 -0.75 4.32 4.61 1xocA1 LYS 181 HB2 -0.02 -0.12 -0.11 -0.04 1.87 1.57 1xocA1 LYS 181 HB3 -0.02 0.01 0.12 -0.04 1.79 1.86 1xocA1 LYS 181 HG2 0.00 0.22 -0.23 -0.04 1.46 1.41 1xocA1 LYS 181 HG3 -0.01 -0.12 -0.32 -0.04 1.46 0.97 1xocA1 LYS 181 HD2 0.03 0.03 -0.03 -0.04 1.69 1.68 1xocA1 LYS 181 HD3 0.03 0.02 -0.05 -0.04 1.68 1.64 1xocA1 LYS 181 HE2 0.02 -0.01 -0.06 -0.04 2.99 2.90 1xocA1 LYS 181 HE3 0.04 -0.08 -0.11 -0.04 2.99 2.80 1xocA1 PRO 182 HA -1.43 0.04 0.56 -0.51 4.44 3.10 1xocA1 PRO 182 HB2 -0.24 -0.05 -0.08 -0.04 2.28 1.87 1xocA1 PRO 182 HB3 -0.18 0.14 0.06 -0.04 2.02 2.01 1xocA1 PRO 182 HG2 -0.26 -0.05 0.00 -0.04 2.03 1.69 1xocA1 PRO 182 HG3 -0.23 0.03 -0.10 -0.04 2.03 1.70 1xocA1 PRO 182 HD2 -1.07 0.14 -0.29 -0.04 3.68 2.41 1xocA1 PRO 182 HD3 -0.50 0.00 -0.44 -0.04 3.65 2.67 1xocA1 ILE 183 H -0.67 0.20 0.22 -0.55 8.25 7.44 1xocA1 ILE 183 HA 0.13 0.15 0.88 -0.75 4.18 4.59 1xocA1 ILE 183 HB 0.21 -0.05 0.19 -0.04 1.89 2.20 1xocA1 ILE 183 HG12 -0.01 0.16 -0.38 -0.04 1.49 1.22 1xocA1 ILE 183 HG13 0.11 -0.05 -0.04 -0.04 1.21 1.19 1xocA1 ILE 183 HG23 0.13 -0.03 -0.04 -0.04 0.93 0.95 1xocA1 ILE 183 HD13 0.13 0.03 -0.02 -0.04 0.88 0.97 1xocA1 GLY 184 H -0.15 0.24 0.24 -0.55 8.43 8.22 1xocA1 GLY 184 HA2 0.50 0.15 0.88 -0.51 4.01 5.03 1xocA1 GLY 184 HA3 -0.02 0.24 0.40 -0.51 4.01 4.11 1xocA1 SER 185 H 0.06 0.03 0.28 -0.55 8.46 8.28 1xocA1 SER 185 HA -0.18 0.29 0.97 -0.75 4.49 4.81 1xocA1 SER 185 HB2 -0.16 0.09 0.04 -0.04 3.95 3.88 1xocA1 SER 185 HB3 -0.68 -0.10 -0.18 -0.04 3.93 2.93 1xocA1 GLY 186 H 0.01 0.48 -0.10 -0.55 8.43 8.27 1xocA1 GLY 186 HA2 0.25 0.03 -0.01 -0.51 4.01 3.76 1xocA1 GLY 186 HA3 0.09 0.10 -0.36 -0.51 4.01 3.32 1xocA1 PRO 187 HA -0.95 0.06 0.33 -0.51 4.44 3.36 1xocA1 PRO 187 HB2 -0.89 -0.01 0.04 -0.04 2.28 1.37 1xocA1 PRO 187 HB3 -1.35 0.02 0.12 -0.04 2.02 0.78 1xocA1 PRO 187 HG2 -0.06 0.02 0.15 -0.04 2.03 2.10 1xocA1 PRO 187 HG3 -0.36 -0.06 0.12 -0.04 2.03 1.69 1xocA1 PRO 187 HD2 -0.07 0.27 0.11 -0.04 3.68 3.95 1xocA1 PRO 187 HD3 -0.31 0.04 0.15 -0.04 3.65 3.48 1xocA1 PHE 188 H -0.03 0.58 -0.17 -0.55 8.34 8.17 1xocA1 PHE 188 HA -0.19 0.15 0.90 -0.75 4.62 4.73 1xocA1 PHE 188 HB2 -0.19 -0.04 -0.16 -0.04 3.15 2.71 1xocA1 PHE 188 HB3 -0.18 -0.04 -0.19 -0.04 3.06 2.60 1xocA1 PHE 188 HD2 -0.20 -0.01 -0.38 -0.04 7.28 6.65 1xocA1 PHE 188 HE2 -0.22 -0.02 -0.30 -0.04 7.38 6.79 1xocA1 PHE 188 HZ -0.20 0.05 -0.23 -0.04 7.32 6.89 1xocA1 LYS 189 H -0.12 0.82 0.24 -0.55 8.42 8.81 1xocA1 LYS 189 HA -0.50 0.11 0.80 -0.75 4.32 3.98 1xocA1 LYS 189 HB2 -0.16 -0.02 0.02 -0.04 1.87 1.66 1xocA1 LYS 189 HB3 -0.23 0.04 0.06 -0.04 1.79 1.62 1xocA1 LYS 189 HG2 -0.99 -0.01 -0.04 -0.04 1.46 0.38 1xocA1 LYS 189 HG3 -0.35 0.02 -0.11 -0.04 1.46 0.98 1xocA1 LYS 189 HD2 -0.09 0.03 0.03 -0.04 1.69 1.61 1xocA1 LYS 189 HD3 -0.09 -0.07 0.03 -0.04 1.68 1.51 1xocA1 LYS 189 HE2 -0.10 0.18 -0.15 -0.04 2.99 2.87 1xocA1 LYS 189 HE3 -0.07 -0.02 -0.05 -0.04 2.99 2.80 1xocA1 PHE 190 H 0.09 0.16 0.15 -0.55 8.34 8.18 1xocA1 PHE 190 HA -0.10 0.03 0.64 -0.75 4.62 4.44 1xocA1 PHE 190 HB2 -0.12 -0.03 0.06 -0.04 3.15 3.02 1xocA1 PHE 190 HB3 -0.03 0.09 0.12 -0.04 3.06 3.19 1xocA1 PHE 190 HD2 -0.07 -0.00 -0.20 -0.04 7.28 6.97 1xocA1 PHE 190 HE2 0.21 0.02 -0.11 -0.04 7.38 7.46 1xocA1 PHE 190 HZ 0.32 -0.13 -0.06 -0.04 7.32 7.41 1xocA1 LYS 191 H -0.53 0.48 0.44 -0.55 8.42 8.26 1xocA1 LYS 191 HA -0.10 0.19 0.96 -0.75 4.32 4.60 1xocA1 LYS 191 HB2 -0.11 -0.01 -0.09 -0.04 1.87 1.62 1xocA1 LYS 191 HB3 -0.17 0.05 0.03 -0.04 1.79 1.66 1xocA1 LYS 191 HG2 -0.06 -0.03 -0.23 -0.04 1.46 1.09 1xocA1 LYS 191 HG3 -0.04 0.01 0.01 -0.04 1.46 1.40 1xocA1 LYS 191 HD2 -0.04 0.02 -0.11 -0.04 1.69 1.51 1xocA1 LYS 191 HD3 -0.04 -0.04 -0.10 -0.04 1.68 1.46 1xocA1 LYS 191 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.91 1xocA1 LYS 191 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.86 1xocA1 GLU 192 H -0.66 0.40 0.35 -0.55 8.60 8.15 1xocA1 GLU 192 HA -0.11 0.15 0.72 -0.75 4.29 4.29 1xocA1 GLU 192 HB2 -0.01 0.13 -0.28 -0.04 2.09 1.88 1xocA1 GLU 192 HB3 0.08 -0.09 0.01 -0.04 1.99 1.95 1xocA1 GLU 192 HG2 0.03 -0.08 -0.24 -0.04 2.34 2.01 1xocA1 GLU 192 HG3 0.06 0.06 0.03 -0.04 2.34 2.44 1xocA1 TRP 193 H 0.32 0.25 0.10 -0.55 7.97 8.10 1xocA1 TRP 193 HA -0.03 0.25 0.84 -0.75 4.62 4.94 1xocA1 TRP 193 HB2 0.48 0.05 0.07 -0.04 3.23 3.79 1xocA1 TRP 193 HB3 0.32 -0.01 0.17 -0.04 3.23 3.67 1xocA1 TRP 193 HD1 -0.01 0.23 -0.38 -0.04 7.22 7.02 1xocA1 TRP 193 HE1 0.08 -0.15 -0.12 -0.04 10.20 9.97 1xocA1 TRP 193 HE3 0.26 0.25 -0.02 -0.04 7.59 8.03 1xocA1 TRP 193 HZ2 0.06 0.10 -0.09 -0.04 7.44 7.47 1xocA1 TRP 193 HZ3 -0.37 0.03 -0.04 -0.04 7.13 6.71 1xocA1 TRP 193 HH2 -0.13 0.13 -0.32 -0.04 7.19 6.83 1xocA1 LYS 194 H -0.23 0.46 0.13 -0.55 8.42 8.23 1xocA1 LYS 194 HA -0.12 0.09 0.78 -0.75 4.32 4.32 1xocA1 LYS 194 HB2 -0.50 0.02 0.08 -0.04 1.87 1.42 1xocA1 LYS 194 HB3 -1.00 -0.08 0.21 -0.04 1.79 0.87 1xocA1 LYS 194 HG2 -0.13 -0.01 -0.06 -0.04 1.46 1.21 1xocA1 LYS 194 HG3 -0.11 0.04 0.01 -0.04 1.46 1.37 1xocA1 LYS 194 HD2 -0.02 -0.00 0.01 -0.04 1.69 1.63 1xocA1 LYS 194 HD3 0.06 0.01 -0.02 -0.04 1.68 1.69 1xocA1 LYS 194 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.95 1xocA1 LYS 194 HE3 -0.03 -0.00 0.02 -0.04 2.99 2.94 1xocA1 GLN 195 H -0.17 0.19 0.14 -0.55 8.47 8.09 1xocA1 GLN 195 HA -0.13 -0.00 0.24 -0.75 4.36 3.71 1xocA1 GLN 195 HB2 -0.39 0.07 0.12 -0.04 2.15 1.91 1xocA1 GLN 195 HB3 -0.15 0.01 0.13 -0.04 2.02 1.97 1xocA1 GLN 195 HG2 -0.17 0.02 -0.01 -0.04 2.40 2.21 1xocA1 GLN 195 HG3 -0.07 -0.01 -0.09 -0.04 2.39 2.18 1xocA1 GLN 195 HE21 -0.02 0.09 0.01 -0.04 6.97 7.00 1xocA1 GLN 195 HE22 0.01 -0.06 0.00 -0.04 7.69 7.60 1xocA1 GLY 196 H 0.23 0.10 0.16 -0.55 8.43 8.38 1xocA1 GLY 196 HA2 0.14 -0.06 0.35 -0.51 4.01 3.92 1xocA1 GLY 196 HA3 0.06 0.10 0.48 -0.51 4.01 4.15 1xocA1 GLN 197 H 0.13 0.38 -0.11 -0.55 8.47 8.32 1xocA1 GLN 197 HA 0.12 0.27 1.08 -0.75 4.36 5.07 1xocA1 GLN 197 HB2 -0.09 0.00 0.04 -0.04 2.15 2.06 1xocA1 GLN 197 HB3 0.23 -0.03 -0.05 -0.04 2.02 2.12 1xocA1 GLN 197 HG2 0.07 0.08 -0.20 -0.04 2.40 2.31 1xocA1 GLN 197 HG3 0.03 0.12 -0.33 -0.04 2.39 2.16 1xocA1 GLN 197 HE21 0.13 -0.02 -0.04 -0.04 6.97 7.00 1xocA1 GLN 197 HE22 0.17 0.01 -0.05 -0.04 7.69 7.79 1xocA1 TYR 198 H -0.08 0.51 0.31 -0.55 8.29 8.48 1xocA1 TYR 198 HA 0.11 0.19 0.67 -0.75 4.56 4.77 1xocA1 TYR 198 HB2 0.04 0.02 -0.09 -0.04 3.06 2.98 1xocA1 TYR 198 HB3 0.05 0.13 -0.12 -0.04 2.98 2.99 1xocA1 TYR 198 HD2 0.03 0.02 -0.41 -0.04 7.15 6.75 1xocA1 TYR 198 HE2 0.02 0.02 -0.10 -0.04 6.85 6.75 1xocA1 ILE 199 H 0.19 0.60 0.34 -0.55 8.25 8.83 1xocA1 ILE 199 HA 0.05 0.25 1.06 -0.75 4.18 4.78 1xocA1 ILE 199 HB -0.11 -0.05 0.21 -0.04 1.89 1.89 1xocA1 ILE 199 HG12 -0.88 0.05 0.05 -0.04 1.49 0.67 1xocA1 ILE 199 HG13 -0.41 -0.10 -0.28 -0.04 1.21 0.37 1xocA1 ILE 199 HG23 -0.22 0.01 -0.13 -0.04 0.93 0.55 1xocA1 ILE 199 HD13 -0.71 -0.00 -0.05 -0.04 0.88 0.08 1xocA1 LYS 200 H -0.02 0.68 0.36 -0.55 8.42 8.89 1xocA1 LYS 200 HA -0.04 0.20 1.07 -0.75 4.32 4.79 1xocA1 LYS 200 HB2 0.09 -0.04 -0.01 -0.04 1.87 1.86 1xocA1 LYS 200 HB3 -0.02 -0.08 0.16 -0.04 1.79 1.81 1xocA1 LYS 200 HG2 -0.07 0.06 -0.17 -0.04 1.46 1.24 1xocA1 LYS 200 HG3 -0.08 0.02 -0.02 -0.04 1.46 1.34 1xocA1 LYS 200 HD2 -0.12 -0.02 -0.07 -0.04 1.69 1.44 1xocA1 LYS 200 HD3 -0.02 -0.03 -0.07 -0.04 1.68 1.51 1xocA1 LYS 200 HE2 -0.05 0.04 -0.11 -0.04 2.99 2.84 1xocA1 LYS 200 HE3 -0.07 -0.00 -0.08 -0.04 2.99 2.80 1xocA1 LEU 201 H -0.13 0.72 0.41 -0.55 8.37 8.83 1xocA1 LEU 201 HA -0.14 0.19 1.00 -0.75 4.35 4.65 1xocA1 LEU 201 HB2 -0.21 -0.06 0.02 -0.04 1.64 1.34 1xocA1 LEU 201 HB3 -0.05 0.08 -0.10 -0.04 1.64 1.53 1xocA1 LEU 201 HG -0.21 -0.02 -0.21 -0.04 1.64 1.16 1xocA1 LEU 201 HD13 -0.26 -0.01 -0.17 -0.04 0.93 0.45 1xocA1 LEU 201 HD23 -0.19 0.01 -0.25 -0.04 0.89 0.41 1xocA1 GLU 202 H -0.03 0.59 0.29 -0.55 8.60 8.91 1xocA1 GLU 202 HA 0.04 0.20 1.00 -0.75 4.29 4.77 1xocA1 GLU 202 HB2 -0.04 -0.03 0.02 -0.04 2.09 2.00 1xocA1 GLU 202 HB3 -0.02 0.12 0.05 -0.04 1.99 2.10 1xocA1 GLU 202 HG2 -0.02 0.03 -0.06 -0.04 2.34 2.24 1xocA1 GLU 202 HG3 -0.05 -0.10 -0.22 -0.04 2.34 1.93 1xocA1 ALA 203 H 0.05 0.69 0.30 -0.55 8.40 8.89 1xocA1 ALA 203 HA -0.47 0.06 0.50 -0.75 4.34 3.68 1xocA1 ALA 203 HB3 -0.12 0.07 0.11 -0.04 1.41 1.43 1xocA1 ASN 204 H -0.44 0.73 0.39 -0.55 8.53 8.66 1xocA1 ASN 204 HA -0.12 0.03 0.72 -0.75 4.76 4.63 1xocA1 ASN 204 HB2 -0.18 0.01 -0.22 -0.04 2.88 2.45 1xocA1 ASN 204 HB3 -0.17 0.09 0.12 -0.04 2.79 2.80 1xocA1 ASN 204 HD21 0.29 -0.00 -0.32 -0.04 7.03 6.96 1xocA1 ASN 204 HD22 0.29 0.52 -0.20 -0.04 7.74 8.30 1xocA1 ASP 205 H -0.05 0.22 0.14 -0.55 8.40 8.16 1xocA1 ASP 205 HA -0.06 0.11 0.32 -0.75 4.63 4.24 1xocA1 ASP 205 HB2 -0.01 -0.03 0.05 -0.04 2.71 2.68 1xocA1 ASP 205 HB3 -0.02 0.00 0.06 -0.04 2.70 2.70 1xocA1 ASP 206 H 0.03 0.03 -0.44 -0.55 8.40 7.48 1xocA1 ASP 206 HA 0.02 0.22 0.78 -0.75 4.63 4.89 1xocA1 ASP 206 HB2 0.04 -0.06 -0.05 -0.04 2.71 2.61 1xocA1 ASP 206 HB3 0.08 0.02 -0.05 -0.04 2.70 2.71 1xocA1 TYR 207 H 0.09 0.41 -0.38 -0.55 8.29 7.86 1xocA1 TYR 207 HA 0.03 0.08 0.29 -0.75 4.56 4.21 1xocA1 TYR 207 HB2 -0.14 0.11 0.06 -0.04 3.06 3.05 1xocA1 TYR 207 HB3 -0.18 0.11 -0.25 -0.04 2.98 2.62 1xocA1 TYR 207 HD2 -0.12 0.37 -0.14 -0.04 7.15 7.22 1xocA1 TYR 207 HE2 -0.10 0.04 -0.05 -0.04 6.85 6.70 1xocA1 PHE 208 H -0.30 0.16 0.15 -0.55 8.34 7.80 1xocA1 PHE 208 HA -0.22 0.15 0.18 -0.75 4.62 3.99 1xocA1 PHE 208 HB2 -0.20 0.03 0.04 -0.04 3.15 2.99 1xocA1 PHE 208 HB3 -0.23 -0.06 0.15 -0.04 3.06 2.89 1xocA1 PHE 208 HD2 -0.27 0.06 -0.05 -0.04 7.28 6.98 1xocA1 PHE 208 HE2 -0.03 0.04 -0.09 -0.04 7.38 7.26 1xocA1 PHE 208 HZ -0.01 -0.06 -0.31 -0.04 7.32 6.89 1xocA1 GLU 209 H -1.58 0.07 -0.32 -0.55 8.60 6.22 1xocA1 GLU 209 HA -0.35 0.16 0.79 -0.75 4.29 4.13 1xocA1 GLU 209 HB2 -0.36 0.05 -0.03 -0.04 2.09 1.71 1xocA1 GLU 209 HB3 -0.26 0.00 0.12 -0.04 1.99 1.81 1xocA1 GLU 209 HG2 -0.66 0.05 -0.10 -0.04 2.34 1.59 1xocA1 GLU 209 HG3 -1.93 -0.10 -0.10 -0.04 2.34 0.17 1xocA1 GLY 210 H -0.23 0.46 -0.39 -0.55 8.43 7.73 1xocA1 GLY 210 HA2 -0.09 -0.03 0.30 -0.51 4.01 3.68 1xocA1 GLY 210 HA3 -0.12 0.16 0.72 -0.51 4.01 4.26 1xocA1 ARG 211 H -0.09 0.06 0.09 -0.55 8.46 7.97 1xocA1 ARG 211 HA -0.12 0.14 0.44 -0.75 4.34 4.05 1xocA1 ARG 211 HB2 -0.08 -0.02 0.16 -0.04 1.90 1.92 1xocA1 ARG 211 HB3 -0.13 -0.03 0.03 -0.04 1.80 1.63 1xocA1 ARG 211 HG2 -0.17 0.25 -0.11 -0.04 1.67 1.60 1xocA1 ARG 211 HG3 -0.12 -0.14 -0.33 -0.04 1.67 1.03 1xocA1 ARG 211 HD2 -0.06 -0.10 -0.01 -0.04 3.22 3.02 1xocA1 ARG 211 HD3 -0.06 0.07 -0.06 -0.04 3.22 3.12 1xocA1 PRO 212 HA -0.33 0.32 0.68 -0.51 4.44 4.60 1xocA1 PRO 212 HB2 -0.30 0.17 -0.04 -0.04 2.28 2.08 1xocA1 PRO 212 HB3 -0.24 -0.08 0.09 -0.04 2.02 1.76 1xocA1 PRO 212 HG2 -1.52 0.03 0.15 -0.04 2.03 0.65 1xocA1 PRO 212 HG3 -0.93 -0.10 0.15 -0.04 2.03 1.11 1xocA1 PRO 212 HD2 -0.39 -0.02 0.22 -0.04 3.68 3.46 1xocA1 PRO 212 HD3 -0.42 0.11 0.30 -0.04 3.65 3.60 1xocA1 TYR 213 H -0.10 0.32 0.17 -0.55 8.29 8.12 1xocA1 TYR 213 HA 0.02 0.04 0.62 -0.75 4.56 4.49 1xocA1 TYR 213 HB2 0.23 0.30 0.15 -0.04 3.06 3.70 1xocA1 TYR 213 HB3 0.16 0.08 0.07 -0.04 2.98 3.25 1xocA1 TYR 213 HD2 0.10 0.00 -0.33 -0.04 7.15 6.87 1xocA1 TYR 213 HE2 -0.02 -0.01 -0.08 -0.04 6.85 6.70 1xocA1 LEU 214 H 0.24 0.14 0.00 -0.55 8.37 8.20 1xocA1 LEU 214 HA 0.17 0.16 0.34 -0.75 4.35 4.26 1xocA1 LEU 214 HB2 0.24 -0.04 -0.06 -0.04 1.64 1.74 1xocA1 LEU 214 HB3 0.13 0.00 -0.09 -0.04 1.64 1.64 1xocA1 LEU 214 HG 0.28 0.17 -0.04 -0.04 1.64 2.01 1xocA1 LEU 214 HD13 0.16 -0.01 -0.08 -0.04 0.93 0.96 1xocA1 LEU 214 HD23 0.17 0.01 -0.19 -0.04 0.89 0.85 1xocA1 ASP 215 H 0.09 0.54 0.18 -0.55 8.40 8.67 1xocA1 ASP 215 HA 0.05 0.13 0.56 -0.75 4.63 4.61 1xocA1 ASP 215 HB2 0.04 0.04 0.14 -0.04 2.71 2.90 1xocA1 ASP 215 HB3 0.03 -0.05 0.04 -0.04 2.70 2.67 1xocA1 THR 216 H 0.06 0.32 0.24 -0.55 8.28 8.35 1xocA1 THR 216 HA 0.06 0.19 0.82 -0.75 4.39 4.71 1xocA1 THR 216 HB -0.04 0.12 0.12 -0.04 4.32 4.47 1xocA1 THR 216 HG23 -0.00 -0.02 -0.17 -0.04 1.22 0.98 1xocA1 VAL 217 H -0.14 0.58 0.22 -0.55 8.24 8.35 1xocA1 VAL 217 HA -0.15 0.23 0.84 -0.75 4.13 4.30 1xocA1 VAL 217 HB -0.58 -0.04 0.04 -0.04 2.12 1.50 1xocA1 VAL 217 HG13 -0.28 -0.02 -0.20 -0.04 0.97 0.43 1xocA1 VAL 217 HG23 -0.70 0.00 -0.21 -0.04 0.95 0.00 1xocA1 THR 218 H -0.07 0.70 0.36 -0.55 8.28 8.72 1xocA1 THR 218 HA -0.04 0.25 1.16 -0.75 4.39 5.01 1xocA1 THR 218 HB -0.06 -0.03 0.21 -0.04 4.32 4.40 1xocA1 THR 218 HG23 -0.08 -0.01 -0.20 -0.04 1.22 0.89 1xocA1 TYR 219 H 0.11 0.79 0.34 -0.55 8.29 8.98 1xocA1 TYR 219 HA -0.02 0.18 0.86 -0.75 4.56 4.83 1xocA1 TYR 219 HB2 -0.11 0.03 0.04 -0.04 3.06 2.98 1xocA1 TYR 219 HB3 -0.07 -0.12 0.27 -0.04 2.98 3.02 1xocA1 TYR 219 HD2 -0.05 -0.02 -0.11 -0.04 7.15 6.93 1xocA1 TYR 219 HE2 0.00 0.01 -0.05 -0.04 6.85 6.77 1xocA1 LYS 220 H -0.09 0.88 0.30 -0.55 8.42 8.96 1xocA1 LYS 220 HA 0.13 0.13 0.74 -0.75 4.32 4.56 1xocA1 LYS 220 HB2 -0.00 -0.03 -0.07 -0.04 1.87 1.73 1xocA1 LYS 220 HB3 -0.04 -0.06 0.04 -0.04 1.79 1.70 1xocA1 LYS 220 HG2 0.02 0.01 -0.26 -0.04 1.46 1.18 1xocA1 LYS 220 HG3 0.08 0.08 0.01 -0.04 1.46 1.59 1xocA1 LYS 220 HD2 -0.03 0.03 -0.08 -0.04 1.69 1.57 1xocA1 LYS 220 HD3 -0.04 -0.06 -0.14 -0.04 1.68 1.39 1xocA1 LYS 220 HE2 -0.00 -0.02 -0.10 -0.04 2.99 2.83 1xocA1 LYS 220 HE3 0.02 -0.00 -0.07 -0.04 2.99 2.90 1xocA1 VAL 221 H 0.12 0.63 0.17 -0.55 8.24 8.61 1xocA1 VAL 221 HA 0.01 0.12 0.51 -0.75 4.13 4.02 1xocA1 VAL 221 HB 0.13 0.09 -0.18 -0.04 2.12 2.11 1xocA1 VAL 221 HG13 0.12 -0.04 -0.32 -0.04 0.97 0.69 1xocA1 VAL 221 HG23 0.20 -0.00 -0.21 -0.04 0.95 0.89 1xocA1 ILE 222 H -0.01 0.71 0.22 -0.55 8.25 8.62 1xocA1 ILE 222 HA 0.00 0.24 0.82 -0.75 4.18 4.49 1xocA1 ILE 222 HB -0.09 -0.09 0.10 -0.04 1.89 1.76 1xocA1 ILE 222 HG12 -0.04 0.12 -0.27 -0.04 1.49 1.27 1xocA1 ILE 222 HG13 -0.05 0.05 -0.65 -0.04 1.21 0.51 1xocA1 ILE 222 HG23 -0.07 -0.01 -0.13 -0.04 0.93 0.67 1xocA1 ILE 222 HD13 -0.14 -0.02 -0.11 -0.04 0.88 0.57 1xocA1 PRO 223 HA 0.02 0.14 0.60 -0.51 4.44 4.69 1xocA1 PRO 223 HB2 0.05 -0.06 0.13 -0.04 2.28 2.37 1xocA1 PRO 223 HB3 0.07 0.03 0.09 -0.04 2.02 2.17 1xocA1 PRO 223 HG2 0.04 0.00 0.06 -0.04 2.03 2.09 1xocA1 PRO 223 HG3 0.06 0.02 0.06 -0.04 2.03 2.13 1xocA1 PRO 223 HD2 0.03 0.15 0.05 -0.04 3.68 3.86 1xocA1 PRO 223 HD3 0.05 0.19 -0.14 -0.04 3.65 3.70 1xocA1 ASP 224 H 0.01 0.70 -0.09 -0.55 8.40 8.46 1xocA1 ASP 224 HA 0.01 -0.05 0.57 -0.75 4.63 4.41 1xocA1 ASP 224 HB2 0.00 0.25 -0.06 -0.04 2.71 2.86 1xocA1 ASP 224 HB3 -0.01 0.03 -0.03 -0.04 2.70 2.65 1xocA1 ALA 225 H 0.03 0.26 0.30 -0.55 8.40 8.44 1xocA1 ALA 225 HA 0.12 0.13 0.44 -0.75 4.34 4.28 1xocA1 ALA 225 HB3 0.09 0.04 0.26 -0.04 1.41 1.76 1xocA1 ASN 226 H 0.01 0.05 -0.14 -0.55 8.53 7.90 1xocA1 ASN 226 HA 0.02 0.12 0.43 -0.75 4.76 4.58 1xocA1 ASN 226 HB2 -0.00 -0.03 0.07 -0.04 2.88 2.88 1xocA1 ASN 226 HB3 -0.00 0.10 -0.00 -0.04 2.79 2.85 1xocA1 ASN 226 HD21 0.00 0.03 0.00 -0.04 7.03 7.03 1xocA1 ASN 226 HD22 0.00 0.05 0.01 -0.04 7.74 7.76 1xocA1 ALA 227 H -0.03 0.07 -0.22 -0.55 8.40 7.68 1xocA1 ALA 227 HA -0.05 0.09 0.47 -0.75 4.34 4.09 1xocA1 ALA 227 HB3 -0.04 0.05 0.04 -0.04 1.41 1.42 1xocA1 ALA 228 H -0.13 0.37 -0.19 -0.55 8.40 7.89 1xocA1 ALA 228 HA -0.30 0.07 0.38 -0.75 4.34 3.73 1xocA1 ALA 228 HB3 -0.75 0.04 0.06 -0.04 1.41 0.72 1xocA1 GLU 229 H -0.12 0.46 -0.10 -0.55 8.60 8.29 1xocA1 GLU 229 HA 0.01 0.05 0.53 -0.75 4.29 4.12 1xocA1 GLU 229 HB2 0.04 0.07 0.20 -0.04 2.09 2.36 1xocA1 GLU 229 HB3 0.15 0.01 0.02 -0.04 1.99 2.13 1xocA1 GLU 229 HG2 0.16 0.14 0.12 -0.04 2.34 2.73 1xocA1 GLU 229 HG3 0.11 -0.07 0.04 -0.04 2.34 2.38 1xocA1 ALA 230 H -0.06 0.49 -0.14 -0.55 8.40 8.15 1xocA1 ALA 230 HA -0.11 0.04 0.48 -0.75 4.34 3.99 1xocA1 ALA 230 HB3 -0.07 0.03 0.09 -0.04 1.41 1.43 1xocA1 GLN 231 H -0.14 0.46 -0.20 -0.55 8.47 8.05 1xocA1 GLN 231 HA -0.12 0.04 0.51 -0.75 4.36 4.04 1xocA1 GLN 231 HB2 -0.17 0.09 0.10 -0.04 2.15 2.12 1xocA1 GLN 231 HB3 -0.11 -0.09 -0.10 -0.04 2.02 1.68 1xocA1 GLN 231 HG2 -0.08 -0.03 -0.01 -0.04 2.40 2.23 1xocA1 GLN 231 HG3 -0.10 0.21 0.03 -0.04 2.39 2.49 1xocA1 GLN 231 HE21 -0.04 0.03 -0.09 -0.04 6.97 6.83 1xocA1 GLN 231 HE22 -0.06 -0.03 -0.09 -0.04 7.69 7.46 1xocA1 LEU 232 H -0.16 0.52 -0.16 -0.55 8.37 8.03 1xocA1 LEU 232 HA -0.07 0.20 0.48 -0.75 4.35 4.21 1xocA1 LEU 232 HB2 -0.06 -0.01 0.06 -0.04 1.64 1.59 1xocA1 LEU 232 HB3 0.10 0.12 0.13 -0.04 1.64 1.95 1xocA1 LEU 232 HG 0.17 0.08 -0.22 -0.04 1.64 1.64 1xocA1 LEU 232 HD13 0.06 0.04 -0.27 -0.04 0.93 0.72 1xocA1 LEU 232 HD23 0.22 -0.03 -0.10 -0.04 0.89 0.94 1xocA1 GLN 233 H -0.39 0.47 -0.11 -0.55 8.47 7.89 1xocA1 GLN 233 HA -1.11 0.03 0.46 -0.75 4.36 2.99 1xocA1 GLN 233 HB2 -1.41 -0.02 0.11 -0.04 2.15 0.79 1xocA1 GLN 233 HB3 -0.47 0.13 0.14 -0.04 2.02 1.78 1xocA1 GLN 233 HG2 -0.38 0.01 -0.15 -0.04 2.40 1.85 1xocA1 GLN 233 HG3 -0.85 -0.02 0.06 -0.04 2.39 1.54 1xocA1 GLN 233 HE21 -0.08 -0.07 -0.01 -0.04 6.97 6.77 1xocA1 GLN 233 HE22 -0.21 0.07 0.02 -0.04 7.69 7.53 1xocA1 ALA 234 H -0.22 0.27 -0.34 -0.55 8.40 7.56 1xocA1 ALA 234 HA -0.14 0.06 0.46 -0.75 4.34 3.96 1xocA1 ALA 234 HB3 -0.11 -0.03 0.11 -0.04 1.41 1.34 1xocA1 GLY 235 H -0.13 0.35 -0.36 -0.55 8.43 7.74 1xocA1 GLY 235 HA2 -0.05 0.14 0.31 -0.51 4.01 3.90 1xocA1 GLY 235 HA3 -0.06 0.06 0.68 -0.51 4.01 4.18 1xocA1 ASP 236 H -0.08 0.31 -0.03 -0.55 8.40 8.05 1xocA1 ASP 236 HA -0.05 0.09 0.50 -0.75 4.63 4.41 1xocA1 ASP 236 HB2 -0.08 -0.05 0.07 -0.04 2.71 2.61 1xocA1 ASP 236 HB3 -0.06 -0.05 0.00 -0.04 2.70 2.55 1xocA1 ILE 237 H -0.07 0.28 -0.19 -0.55 8.25 7.72 1xocA1 ILE 237 HA -0.02 0.14 0.43 -0.75 4.18 3.98 1xocA1 ILE 237 HB 0.00 0.06 0.06 -0.04 1.89 1.97 1xocA1 ILE 237 HG12 -0.13 -0.10 -0.31 -0.04 1.49 0.91 1xocA1 ILE 237 HG13 -0.05 0.04 -0.33 -0.04 1.21 0.83 1xocA1 ILE 237 HG23 -0.08 -0.03 -0.21 -0.04 0.93 0.57 1xocA1 ILE 237 HD13 -0.31 0.01 -0.04 -0.04 0.88 0.51 1xocA1 ASN 238 H 0.07 0.53 0.30 -0.55 8.53 8.88 1xocA1 ASN 238 HA 0.04 0.24 0.82 -0.75 4.76 5.10 1xocA1 ASN 238 HB2 0.06 -0.00 0.21 -0.04 2.88 3.10 1xocA1 ASN 238 HB3 0.03 0.12 -0.11 -0.04 2.79 2.78 1xocA1 ASN 238 HD21 0.04 0.25 0.21 -0.04 7.03 7.49 1xocA1 ASN 238 HD22 0.03 0.05 0.04 -0.04 7.74 7.82 1xocA1 PHE 239 H 0.19 0.23 0.24 -0.55 8.34 8.44 1xocA1 PHE 239 HA 0.05 0.49 0.83 -0.75 4.62 5.23 1xocA1 PHE 239 HB2 0.09 0.03 -0.15 -0.04 3.15 3.08 1xocA1 PHE 239 HB3 0.10 -0.15 0.04 -0.04 3.06 3.01 1xocA1 PHE 239 HD2 0.06 -0.04 -0.09 -0.04 7.28 7.17 1xocA1 PHE 239 HE2 -0.15 -0.05 -0.11 -0.04 7.38 7.04 1xocA1 PHE 239 HZ 0.26 0.09 -0.03 -0.04 7.32 7.59 1xocA1 PHE 240 H -0.37 0.62 0.30 -0.55 8.34 8.35 1xocA1 PHE 240 HA -0.00 0.09 0.75 -0.75 4.62 4.70 1xocA1 PHE 240 HB2 -0.02 0.05 -0.33 -0.04 3.15 2.81 1xocA1 PHE 240 HB3 -0.06 0.02 -0.14 -0.04 3.06 2.84 1xocA1 PHE 240 HD2 -0.02 0.11 -0.06 -0.04 7.28 7.27 1xocA1 PHE 240 HE2 -0.04 -0.08 -0.10 -0.04 7.38 7.12 1xocA1 PHE 240 HZ -0.03 -0.13 0.03 -0.04 7.32 7.15 1xocA1 ASN 241 H -0.72 0.16 0.12 -0.55 8.53 7.55 1xocA1 ASN 241 HA -0.26 0.22 0.69 -0.75 4.76 4.66 1xocA1 ASN 241 HB2 -0.18 0.01 0.09 -0.04 2.88 2.76 1xocA1 ASN 241 HB3 -0.42 -0.07 0.21 -0.04 2.79 2.47 1xocA1 ASN 241 HD21 -0.01 0.04 -0.03 -0.04 7.03 6.99 1xocA1 ASN 241 HD22 -0.06 -0.03 -0.01 -0.04 7.74 7.60 1xocA1 VAL 242 H -0.17 0.69 0.30 -0.55 8.24 8.51 1xocA1 VAL 242 HA -0.03 0.03 0.41 -0.75 4.13 3.79 1xocA1 VAL 242 HB -0.07 0.02 0.05 -0.04 2.12 2.08 1xocA1 VAL 242 HG13 -0.07 0.05 -0.25 -0.04 0.97 0.66 1xocA1 VAL 242 HG23 0.01 0.03 -0.01 -0.04 0.95 0.94 1xocA1 PRO 243 HA -0.03 0.08 0.50 -0.51 4.44 4.48 1xocA1 PRO 243 HB2 -0.01 -0.07 0.02 -0.04 2.28 2.18 1xocA1 PRO 243 HB3 -0.01 -0.02 0.13 -0.04 2.02 2.08 1xocA1 PRO 243 HG2 0.07 -0.03 0.09 -0.04 2.03 2.13 1xocA1 PRO 243 HG3 0.03 0.01 0.16 -0.04 2.03 2.19 1xocA1 PRO 243 HD2 0.12 0.09 0.20 -0.04 3.68 4.05 1xocA1 PRO 243 HD3 0.10 0.27 0.30 -0.04 3.65 4.29 1xocA1 ALA 244 H -0.07 0.16 0.20 -0.55 8.40 8.14 1xocA1 ALA 244 HA -0.49 0.11 0.28 -0.75 4.34 3.49 1xocA1 ALA 244 HB3 -0.11 0.04 0.14 -0.04 1.41 1.43 1xocA1 THR 245 H -0.07 0.03 -0.22 -0.55 8.28 7.47 1xocA1 THR 245 HA -0.06 0.16 0.38 -0.75 4.39 4.12 1xocA1 THR 245 HB -0.03 0.03 0.04 -0.04 4.32 4.32 1xocA1 THR 245 HG23 -0.05 0.02 -0.05 -0.04 1.22 1.10 1xocA1 ASP 246 H -0.06 0.41 -0.45 -0.55 8.40 7.76 1xocA1 ASP 246 HA -0.04 0.15 0.76 -0.75 4.63 4.74 1xocA1 ASP 246 HB2 -0.02 0.13 0.01 -0.04 2.71 2.79 1xocA1 ASP 246 HB3 -0.03 -0.03 0.12 -0.04 2.70 2.72 1xocA1 TYR 247 H -0.01 0.52 -0.30 -0.55 8.29 7.94 1xocA1 TYR 247 HA -0.19 0.05 0.26 -0.75 4.56 3.93 1xocA1 TYR 247 HB2 -0.30 0.07 0.10 -0.04 3.06 2.89 1xocA1 TYR 247 HB3 -0.16 0.01 0.08 -0.04 2.98 2.88 1xocA1 TYR 247 HD2 -0.15 -0.00 -0.27 -0.04 7.15 6.69 1xocA1 TYR 247 HE2 -0.00 0.00 -0.11 -0.04 6.85 6.70 1xocA1 LYS 248 H 0.05 0.19 -0.15 -0.55 8.42 7.95 1xocA1 LYS 248 HA 0.04 0.11 0.32 -0.75 4.32 4.03 1xocA1 LYS 248 HB2 -0.01 0.01 0.04 -0.04 1.87 1.87 1xocA1 LYS 248 HB3 -0.01 0.04 0.01 -0.04 1.79 1.78 1xocA1 LYS 248 HG2 0.11 0.02 -0.02 -0.04 1.46 1.52 1xocA1 LYS 248 HG3 0.04 0.01 0.02 -0.04 1.46 1.48 1xocA1 LYS 248 HD2 0.00 0.01 -0.00 -0.04 1.69 1.65 1xocA1 LYS 248 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.64 1xocA1 LYS 248 HE2 -0.02 0.03 0.01 -0.04 2.99 2.96 1xocA1 LYS 248 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.92 1xocA1 THR 249 H -0.11 0.06 -0.42 -0.55 8.28 7.26 1xocA1 THR 249 HA -0.11 0.09 0.54 -0.75 4.39 4.15 1xocA1 THR 249 HB -0.13 0.11 0.13 -0.04 4.32 4.38 1xocA1 THR 249 HG23 0.05 -0.00 -0.09 -0.04 1.22 1.13 1xocA1 ALA 250 H -0.43 0.56 -0.03 -0.55 8.40 7.95 1xocA1 ALA 250 HA -2.50 0.03 0.24 -0.75 4.34 1.36 1xocA1 ALA 250 HB3 -0.46 -0.01 0.02 -0.04 1.41 0.93 1xocA1 GLU 251 H -0.47 0.51 -0.21 -0.55 8.60 7.88 1xocA1 GLU 251 HA -0.33 0.05 0.35 -0.75 4.29 3.60 1xocA1 GLU 251 HB2 -0.19 -0.04 0.09 -0.04 2.09 1.90 1xocA1 GLU 251 HB3 -0.58 0.01 0.05 -0.04 1.99 1.42 1xocA1 GLU 251 HG2 -0.14 0.08 0.03 -0.04 2.34 2.26 1xocA1 GLU 251 HG3 -0.11 0.04 -0.27 -0.04 2.34 1.96 1xocA1 LYS 252 H -0.29 0.31 -0.52 -0.55 8.42 7.37 1xocA1 LYS 252 HA -0.05 0.08 0.67 -0.75 4.32 4.27 1xocA1 LYS 252 HB2 -0.04 0.19 0.08 -0.04 1.87 2.05 1xocA1 LYS 252 HB3 0.01 -0.10 0.09 -0.04 1.79 1.76 1xocA1 LYS 252 HG2 -0.03 -0.06 0.01 -0.04 1.46 1.33 1xocA1 LYS 252 HG3 -0.09 0.11 0.01 -0.04 1.46 1.45 1xocA1 LYS 252 HD2 -0.03 0.01 0.07 -0.04 1.69 1.71 1xocA1 LYS 252 HD3 -0.00 -0.07 0.03 -0.04 1.68 1.59 1xocA1 LYS 252 HE2 -0.03 0.11 0.02 -0.04 2.99 3.04 1xocA1 LYS 252 HE3 -0.02 -0.08 -0.01 -0.04 2.99 2.84 1xocA1 PHE 253 H -0.18 0.41 -0.26 -0.55 8.34 7.76 1xocA1 PHE 253 HA -0.05 -0.04 0.35 -0.75 4.62 4.13 1xocA1 PHE 253 HB2 -0.07 0.09 0.00 -0.04 3.15 3.13 1xocA1 PHE 253 HB3 -0.05 0.09 -0.01 -0.04 3.06 3.04 1xocA1 PHE 253 HD2 -0.06 0.01 -0.12 -0.04 7.28 7.07 1xocA1 PHE 253 HE2 -0.05 -0.05 -0.06 -0.04 7.38 7.18 1xocA1 PHE 253 HZ -0.04 -0.10 -0.13 -0.04 7.32 7.00 1xocA1 ASN 254 H 0.06 0.11 0.21 -0.55 8.53 8.35 1xocA1 ASN 254 HA 0.02 0.07 0.43 -0.75 4.76 4.52 1xocA1 ASN 254 HB2 -0.01 0.05 0.14 -0.04 2.88 3.01 1xocA1 ASN 254 HB3 -0.00 -0.04 0.08 -0.04 2.79 2.79 1xocA1 ASN 254 HD21 0.01 -0.02 0.04 -0.04 7.03 7.02 1xocA1 ASN 254 HD22 0.01 -0.01 0.04 -0.04 7.74 7.74 1xocA1 ASN 255 H -0.00 0.13 0.24 -0.55 8.53 8.35 1xocA1 ASN 255 HA -0.01 -0.03 0.38 -0.75 4.76 4.35 1xocA1 ASN 255 HB2 -0.01 0.29 -0.04 -0.04 2.88 3.09 1xocA1 ASN 255 HB3 -0.01 -0.09 0.23 -0.04 2.79 2.88 1xocA1 ASN 255 HD21 -0.01 -0.00 0.02 -0.04 7.03 7.00 1xocA1 ASN 255 HD22 -0.01 -0.01 0.09 -0.04 7.74 7.77 1xocA1 LEU 256 H -0.01 0.27 -0.07 -0.55 8.37 8.02 1xocA1 LEU 256 HA -0.04 0.17 1.05 -0.75 4.35 4.77 1xocA1 LEU 256 HB2 0.01 0.08 -0.19 -0.04 1.64 1.49 1xocA1 LEU 256 HB3 -0.05 -0.04 -0.05 -0.04 1.64 1.45 1xocA1 LEU 256 HG 0.02 0.11 -0.51 -0.04 1.64 1.22 1xocA1 LEU 256 HD13 0.13 -0.02 -0.19 -0.04 0.93 0.82 1xocA1 LEU 256 HD23 -0.01 -0.03 -0.24 -0.04 0.89 0.57 1xocA1 LYS 257 H -0.11 0.69 0.30 -0.55 8.42 8.75 1xocA1 LYS 257 HA -0.10 0.15 0.69 -0.75 4.32 4.31 1xocA1 LYS 257 HB2 -0.10 -0.04 0.08 -0.04 1.87 1.77 1xocA1 LYS 257 HB3 -0.09 0.02 0.01 -0.04 1.79 1.69 1xocA1 LYS 257 HG2 -0.13 0.09 -0.21 -0.04 1.46 1.17 1xocA1 LYS 257 HG3 -0.17 -0.05 -0.21 -0.04 1.46 0.98 1xocA1 LYS 257 HD2 -0.11 -0.08 -0.04 -0.04 1.69 1.43 1xocA1 LYS 257 HD3 -0.10 0.03 0.04 -0.04 1.68 1.61 1xocA1 LYS 257 HE2 -0.17 0.12 -0.02 -0.04 2.99 2.88 1xocA1 LYS 257 HE3 -0.18 -0.12 -0.04 -0.04 2.99 2.62 1xocA1 ILE 258 H -0.10 0.22 0.13 -0.55 8.25 7.95 1xocA1 ILE 258 HA -0.17 0.39 0.95 -0.75 4.18 4.60 1xocA1 ILE 258 HB -0.13 -0.02 0.00 -0.04 1.89 1.70 1xocA1 ILE 258 HG12 -0.22 0.02 -0.30 -0.04 1.49 0.95 1xocA1 ILE 258 HG13 -0.23 -0.02 -0.43 -0.04 1.21 0.49 1xocA1 ILE 258 HG23 -0.04 -0.03 -0.47 -0.04 0.93 0.36 1xocA1 ILE 258 HD13 -0.60 -0.01 -0.24 -0.04 0.88 -0.00 1xocA1 VAL 259 H -0.15 0.74 0.25 -0.55 8.24 8.53 1xocA1 VAL 259 HA -0.05 0.15 0.87 -0.75 4.13 4.34 1xocA1 VAL 259 HB -0.04 -0.01 0.08 -0.04 2.12 2.11 1xocA1 VAL 259 HG13 0.08 -0.01 -0.18 -0.04 0.97 0.81 1xocA1 VAL 259 HG23 -0.09 0.02 -0.14 -0.04 0.95 0.70 1xocA1 THR 260 H -0.10 0.24 0.15 -0.55 8.28 8.02 1xocA1 THR 260 HA -0.24 0.36 0.95 -0.75 4.39 4.71 1xocA1 THR 260 HB -0.08 -0.01 0.07 -0.04 4.32 4.25 1xocA1 THR 260 HG23 -0.34 0.02 -0.16 -0.04 1.22 0.69 1xocA1 ASP 261 H -0.38 0.52 0.31 -0.55 8.40 8.30 1xocA1 ASP 261 HA -0.24 0.05 0.29 -0.75 4.63 3.98 1xocA1 ASP 261 HB2 -0.80 0.03 -0.29 -0.04 2.71 1.60 1xocA1 ASP 261 HB3 -0.84 0.08 -0.08 -0.04 2.70 1.82 1xocA1 LEU 262 H -0.09 0.13 0.12 -0.55 8.37 7.98 1xocA1 LEU 262 HA -0.01 0.04 0.63 -0.75 4.35 4.26 1xocA1 LEU 262 HB2 -0.04 -0.03 0.12 -0.04 1.64 1.66 1xocA1 LEU 262 HB3 -0.01 -0.02 0.08 -0.04 1.64 1.65 1xocA1 LEU 262 HG 0.00 0.26 -0.01 -0.04 1.64 1.85 1xocA1 LEU 262 HD13 0.06 0.02 -0.04 -0.04 0.93 0.92 1xocA1 LEU 262 HD23 -0.12 -0.03 -0.02 -0.04 0.89 0.68 1xocA1 ALA 263 H 0.08 0.52 0.42 -0.55 8.40 8.87 1xocA1 ALA 263 HA 0.15 0.17 0.82 -0.75 4.34 4.73 1xocA1 ALA 263 HB3 0.10 -0.00 -0.01 -0.04 1.41 1.45 1xocA1 LEU 264 H 0.07 0.73 0.14 -0.55 8.37 8.77 1xocA1 LEU 264 HA 0.04 0.04 0.67 -0.75 4.35 4.35 1xocA1 LEU 264 HB2 0.02 -0.02 -0.10 -0.04 1.64 1.50 1xocA1 LEU 264 HB3 0.05 0.00 0.03 -0.04 1.64 1.68 1xocA1 LEU 264 HG 0.04 -0.08 -0.15 -0.04 1.64 1.41 1xocA1 LEU 264 HD13 -0.01 0.00 -0.12 -0.04 0.93 0.75 1xocA1 LEU 264 HD23 0.03 0.05 -0.24 -0.04 0.89 0.68 1xocA1 SER 265 H 0.13 0.50 0.12 -0.55 8.46 8.67 1xocA1 SER 265 HA 0.10 0.18 0.89 -0.75 4.49 4.91 1xocA1 SER 265 HB2 0.09 0.00 -0.30 -0.04 3.95 3.70 1xocA1 SER 265 HB3 0.11 -0.03 -0.22 -0.04 3.93 3.74 1xocA1 TYR 266 H -0.07 0.32 0.33 -0.55 8.29 8.32 1xocA1 TYR 266 HA 0.12 0.22 0.44 -0.75 4.56 4.59 1xocA1 TYR 266 HB2 0.09 0.05 0.12 -0.04 3.06 3.28 1xocA1 TYR 266 HB3 0.42 0.09 0.12 -0.04 2.98 3.57 1xocA1 TYR 266 HD2 0.36 0.02 -0.46 -0.04 7.15 7.03 1xocA1 TYR 266 HE2 0.30 0.05 -0.31 -0.04 6.85 6.86 1xocA1 VAL 267 H -0.11 0.58 0.40 -0.55 8.24 8.56 1xocA1 VAL 267 HA -0.12 0.24 1.05 -0.75 4.13 4.55 1xocA1 VAL 267 HB -1.18 -0.05 0.12 -0.04 2.12 0.97 1xocA1 VAL 267 HG13 -0.26 0.01 -0.08 -0.04 0.97 0.60 1xocA1 VAL 267 HG23 -0.22 -0.02 -0.13 -0.04 0.95 0.55 1xocA1 TYR 268 H -0.42 0.66 0.45 -0.55 8.29 8.42 1xocA1 TYR 268 HA -0.13 0.14 0.94 -0.75 4.56 4.77 1xocA1 TYR 268 HB2 -0.30 0.13 -0.15 -0.04 3.06 2.70 1xocA1 TYR 268 HB3 0.21 -0.05 -0.40 -0.04 2.98 2.70 1xocA1 TYR 268 HD2 -0.48 0.03 -0.53 -0.04 7.15 6.13 1xocA1 TYR 268 HE2 -0.82 -0.03 -0.34 -0.04 6.85 5.62 1xocA1 ILE 269 H -0.19 0.72 0.30 -0.55 8.25 8.54 1xocA1 ILE 269 HA -0.53 0.33 1.07 -0.75 4.18 4.29 1xocA1 ILE 269 HB -0.71 -0.06 0.15 -0.04 1.89 1.23 1xocA1 ILE 269 HG12 -0.29 -0.03 -0.07 -0.04 1.49 1.06 1xocA1 ILE 269 HG13 -0.20 -0.04 -0.13 -0.04 1.21 0.79 1xocA1 ILE 269 HG23 -1.36 0.01 -0.25 -0.04 0.93 -0.71 1xocA1 ILE 269 HD13 -0.06 0.00 -0.10 -0.04 0.88 0.68 1xocA1 GLY 270 H -0.45 0.55 0.23 -0.55 8.43 8.21 1xocA1 GLY 270 HA2 0.01 0.17 0.81 -0.51 4.01 4.49 1xocA1 GLY 270 HA3 0.05 -0.01 0.27 -0.51 4.01 3.81 1xocA1 TRP 271 H 0.15 0.48 0.23 -0.55 7.97 8.28 1xocA1 TRP 271 HA -0.43 0.07 0.81 -0.75 4.62 4.32 1xocA1 TRP 271 HB2 -0.08 0.17 0.19 -0.04 3.23 3.46 1xocA1 TRP 271 HB3 -0.68 0.00 -0.02 -0.04 3.23 2.49 1xocA1 TRP 271 HD1 -0.04 0.23 -0.28 -0.04 7.22 7.09 1xocA1 TRP 271 HE1 -0.07 -0.02 -0.17 -0.04 10.20 9.91 1xocA1 TRP 271 HE3 -1.62 0.07 -0.12 -0.04 7.59 5.88 1xocA1 TRP 271 HZ2 -0.03 -0.00 -0.15 -0.04 7.44 7.21 1xocA1 TRP 271 HZ3 -0.27 -0.03 -0.18 -0.04 7.13 6.60 1xocA1 TRP 271 HH2 0.06 -0.02 -0.15 -0.04 7.19 7.04 1xocA1 ASN 272 H 0.12 0.61 0.27 -0.55 8.53 8.98 1xocA1 ASN 272 HA 0.17 0.01 0.48 -0.75 4.76 4.66 1xocA1 ASN 272 HB2 -0.78 -0.03 -0.04 -0.04 2.88 1.99 1xocA1 ASN 272 HB3 -0.14 -0.04 0.33 -0.04 2.79 2.90 1xocA1 ASN 272 HD21 -0.30 0.06 0.15 -0.04 7.03 6.89 1xocA1 ASN 272 HD22 -0.88 0.36 0.19 -0.04 7.74 7.37 1xocA1 GLU 273 H 0.23 0.71 0.33 -0.55 8.60 9.32 1xocA1 GLU 273 HA 0.16 0.07 0.27 -0.75 4.29 4.03 1xocA1 GLU 273 HB2 0.25 0.11 0.13 -0.04 2.09 2.54 1xocA1 GLU 273 HB3 0.15 -0.11 0.10 -0.04 1.99 2.09 1xocA1 GLU 273 HG2 0.23 0.18 -0.06 -0.04 2.34 2.66 1xocA1 GLU 273 HG3 0.29 0.19 0.13 -0.04 2.34 2.91 1xocA1 LYS 274 H -0.25 0.08 -0.35 -0.55 8.42 7.35 1xocA1 LYS 274 HA -0.47 0.06 0.58 -0.75 4.32 3.74 1xocA1 LYS 274 HB2 -0.52 0.04 0.04 -0.04 1.87 1.39 1xocA1 LYS 274 HB3 -0.44 -0.02 -0.06 -0.04 1.79 1.23 1xocA1 LYS 274 HG2 -1.38 -0.04 0.04 -0.04 1.46 0.03 1xocA1 LYS 274 HG3 -2.53 -0.03 -0.03 -0.04 1.46 -1.16 1xocA1 LYS 274 HD2 -1.29 0.00 -0.03 -0.04 1.69 0.33 1xocA1 LYS 274 HD3 -0.49 0.13 0.03 -0.04 1.68 1.31 1xocA1 LYS 274 HE2 -0.40 -0.07 0.00 -0.04 2.99 2.48 1xocA1 LYS 274 HE3 -0.55 -0.06 -0.01 -0.04 2.99 2.33 1xocA1 ASN 275 H -0.08 0.43 -0.20 -0.55 8.53 8.14 1xocA1 ASN 275 HA -0.13 0.04 0.69 -0.75 4.76 4.61 1xocA1 ASN 275 HB2 -0.02 0.06 0.21 -0.04 2.88 3.08 1xocA1 ASN 275 HB3 0.05 0.15 0.22 -0.04 2.79 3.16 1xocA1 ASN 275 HD21 -0.04 0.01 0.09 -0.04 7.03 7.05 1xocA1 ASN 275 HD22 0.02 0.03 0.12 -0.04 7.74 7.87 1xocA1 GLU 276 H -0.13 0.19 0.18 -0.55 8.60 8.29 1xocA1 GLU 276 HA -0.09 0.10 0.33 -0.75 4.29 3.88 1xocA1 GLU 276 HB2 -0.11 -0.03 0.06 -0.04 2.09 1.97 1xocA1 GLU 276 HB3 -0.07 0.02 0.01 -0.04 1.99 1.92 1xocA1 GLU 276 HG2 -0.07 0.02 0.08 -0.04 2.34 2.33 1xocA1 GLU 276 HG3 -0.09 0.04 0.16 -0.04 2.34 2.41 1xocA1 LEU 277 H -0.40 0.05 -0.40 -0.55 8.37 7.07 1xocA1 LEU 277 HA -0.47 0.06 0.29 -0.75 4.35 3.48 1xocA1 LEU 277 HB2 -1.55 0.03 -0.06 -0.04 1.64 0.01 1xocA1 LEU 277 HB3 -1.56 0.01 -0.06 -0.04 1.64 -0.02 1xocA1 LEU 277 HG -0.44 -0.06 0.01 -0.04 1.64 1.11 1xocA1 LEU 277 HD13 -0.36 0.02 -0.08 -0.04 0.93 0.47 1xocA1 LEU 277 HD23 -0.76 0.02 -0.07 -0.04 0.89 0.04 1xocA1 PHE 278 H -0.27 0.62 -0.35 -0.55 8.34 7.79 1xocA1 PHE 278 HA -0.14 0.14 0.66 -0.75 4.62 4.52 1xocA1 PHE 278 HB2 0.01 0.24 -0.26 -0.04 3.15 3.10 1xocA1 PHE 278 HB3 0.04 0.01 -0.08 -0.04 3.06 2.98 1xocA1 PHE 278 HD2 -0.20 0.18 -0.12 -0.04 7.28 7.10 1xocA1 PHE 278 HE2 -0.31 -0.04 -0.17 -0.04 7.38 6.82 1xocA1 PHE 278 HZ -1.80 -0.06 -0.21 -0.04 7.32 5.21 1xocA1 LYS 279 H -0.01 0.29 -0.22 -0.55 8.42 7.94 1xocA1 LYS 279 HA 0.09 0.14 0.49 -0.75 4.32 4.29 1xocA1 LYS 279 HB2 0.01 0.04 0.11 -0.04 1.87 1.98 1xocA1 LYS 279 HB3 0.02 -0.09 0.04 -0.04 1.79 1.72 1xocA1 LYS 279 HG2 0.02 0.16 0.05 -0.04 1.46 1.64 1xocA1 LYS 279 HG3 -0.02 0.07 -0.17 -0.04 1.46 1.30 1xocA1 LYS 279 HD2 -0.04 -0.07 0.01 -0.04 1.69 1.56 1xocA1 LYS 279 HD3 -0.02 -0.09 0.01 -0.04 1.68 1.54 1xocA1 LYS 279 HE2 -0.07 0.10 0.00 -0.04 2.99 2.98 1xocA1 LYS 279 HE3 -0.09 0.00 -0.34 -0.04 2.99 2.53 1xocA1 ASP 280 H 0.05 0.16 -0.15 -0.55 8.40 7.92 1xocA1 ASP 280 HA 0.05 0.06 0.57 -0.75 4.63 4.55 1xocA1 ASP 280 HB2 0.08 0.10 0.10 -0.04 2.71 2.95 1xocA1 ASP 280 HB3 0.09 -0.00 0.14 -0.04 2.70 2.89 1xocA1 LYS 281 H 0.05 0.17 0.24 -0.55 8.42 8.33 1xocA1 LYS 281 HA 0.03 0.26 0.44 -0.75 4.32 4.30 1xocA1 LYS 281 HB2 0.06 0.04 0.18 -0.04 1.87 2.12 1xocA1 LYS 281 HB3 0.04 -0.11 0.15 -0.04 1.79 1.82 1xocA1 LYS 281 HG2 0.03 -0.05 -0.25 -0.04 1.46 1.15 1xocA1 LYS 281 HG3 0.04 0.21 0.10 -0.04 1.46 1.77 1xocA1 LYS 281 HD2 0.08 0.07 -0.17 -0.04 1.69 1.63 1xocA1 LYS 281 HD3 0.07 -0.07 0.01 -0.04 1.68 1.65 1xocA1 LYS 281 HE2 0.05 -0.06 -0.02 -0.04 2.99 2.92 1xocA1 LYS 281 HE3 0.08 0.04 -0.06 -0.04 2.99 3.00 1xocA1 LYS 282 H 0.04 0.06 -0.17 -0.55 8.42 7.79 1xocA1 LYS 282 HA 0.01 0.09 0.37 -0.75 4.32 4.04 1xocA1 LYS 282 HB2 0.05 -0.03 0.08 -0.04 1.87 1.93 1xocA1 LYS 282 HB3 0.06 0.05 -0.01 -0.04 1.79 1.86 1xocA1 LYS 282 HG2 0.05 0.04 -0.05 -0.04 1.46 1.46 1xocA1 LYS 282 HG3 0.05 -0.02 0.05 -0.04 1.46 1.51 1xocA1 LYS 282 HD2 0.05 -0.03 -0.01 -0.04 1.69 1.67 1xocA1 LYS 282 HD3 0.05 -0.02 -0.01 -0.04 1.68 1.65 1xocA1 LYS 282 HE2 0.05 -0.02 -0.10 -0.04 2.99 2.88 1xocA1 LYS 282 HE3 0.07 0.02 -0.12 -0.04 2.99 2.92 1xocA1 VAL 283 H 0.04 0.11 -0.29 -0.55 8.24 7.55 1xocA1 VAL 283 HA -0.01 0.03 0.45 -0.75 4.13 3.84 1xocA1 VAL 283 HB 0.04 0.15 0.13 -0.04 2.12 2.39 1xocA1 VAL 283 HG13 0.01 0.05 -0.09 -0.04 0.97 0.90 1xocA1 VAL 283 HG23 0.22 -0.02 0.03 -0.04 0.95 1.14 1xocA1 ARG 284 H -0.08 0.47 -0.11 -0.55 8.46 8.19 1xocA1 ARG 284 HA -0.50 -0.05 0.40 -0.75 4.34 3.43 1xocA1 ARG 284 HB2 -0.09 0.12 0.14 -0.04 1.90 2.03 1xocA1 ARG 284 HB3 -0.15 0.14 0.06 -0.04 1.80 1.81 1xocA1 ARG 284 HG2 -0.30 -0.16 -0.00 -0.04 1.67 1.16 1xocA1 ARG 284 HG3 -0.03 0.07 -0.06 -0.04 1.67 1.61 1xocA1 ARG 284 HD2 0.17 0.04 0.07 -0.04 3.22 3.46 1xocA1 ARG 284 HD3 0.16 0.12 0.02 -0.04 3.22 3.47 1xocA1 GLN 285 H -0.17 0.60 -0.16 -0.55 8.47 8.19 1xocA1 GLN 285 HA -0.62 0.05 0.43 -0.75 4.36 3.46 1xocA1 GLN 285 HB2 -0.12 0.06 0.12 -0.04 2.15 2.17 1xocA1 GLN 285 HB3 -0.33 -0.12 -0.00 -0.04 2.02 1.53 1xocA1 GLN 285 HG2 -0.87 0.04 0.01 -0.04 2.40 1.54 1xocA1 GLN 285 HG3 -0.21 0.23 0.02 -0.04 2.39 2.39 1xocA1 GLN 285 HE21 0.21 -0.18 -0.00 -0.04 6.97 6.96 1xocA1 GLN 285 HE22 0.22 0.64 0.15 -0.04 7.69 8.66 1xocA1 ALA 286 H -0.11 0.50 -0.27 -0.55 8.40 7.98 1xocA1 ALA 286 HA -0.01 -0.06 0.49 -0.75 4.34 4.00 1xocA1 ALA 286 HB3 -0.06 0.05 0.10 -0.04 1.41 1.47 1xocA1 LEU 287 H -0.21 0.59 -0.15 -0.55 8.37 8.05 1xocA1 LEU 287 HA -0.11 -0.01 0.36 -0.75 4.35 3.84 1xocA1 LEU 287 HB2 -0.53 0.19 0.11 -0.04 1.64 1.37 1xocA1 LEU 287 HB3 -0.30 -0.10 -0.06 -0.04 1.64 1.15 1xocA1 LEU 287 HG -0.36 0.18 -0.03 -0.04 1.64 1.39 1xocA1 LEU 287 HD13 -1.25 -0.01 -0.15 -0.04 0.93 -0.52 1xocA1 LEU 287 HD23 -0.29 -0.03 -0.10 -0.04 0.89 0.42 1xocA1 THR 288 H -0.06 0.54 -0.14 -0.55 8.28 8.06 1xocA1 THR 288 HA 0.18 -0.05 0.47 -0.75 4.39 4.23 1xocA1 THR 288 HB -0.05 0.13 0.18 -0.04 4.32 4.54 1xocA1 THR 288 HG23 0.25 0.03 0.01 -0.04 1.22 1.46 1xocA1 THR 289 H 0.05 0.45 -0.23 -0.55 8.28 8.01 1xocA1 THR 289 HA 0.20 0.23 0.21 -0.75 4.39 4.28 1xocA1 THR 289 HB 0.07 0.07 0.11 -0.04 4.32 4.53 1xocA1 THR 289 HG23 0.07 0.00 -0.03 -0.04 1.22 1.22 1xocA1 ALA 290 H 0.08 0.44 -0.49 -0.55 8.40 7.89 1xocA1 ALA 290 HA 0.15 -0.08 0.46 -0.75 4.34 4.11 1xocA1 ALA 290 HB3 0.04 0.03 0.03 -0.04 1.41 1.48 1xocA1 LEU 291 H 0.20 0.59 -0.41 -0.55 8.37 8.21 1xocA1 LEU 291 HA 0.06 0.05 0.81 -0.75 4.35 4.51 1xocA1 LEU 291 HB2 0.14 0.17 0.15 -0.04 1.64 2.05 1xocA1 LEU 291 HB3 0.07 -0.15 -0.09 -0.04 1.64 1.43 1xocA1 LEU 291 HG 0.15 0.27 -0.10 -0.04 1.64 1.92 1xocA1 LEU 291 HD13 0.24 -0.03 -0.11 -0.04 0.93 0.99 1xocA1 LEU 291 HD23 0.10 -0.01 -0.10 -0.04 0.89 0.84 1xocA1 ASP 292 H -0.25 0.20 0.08 -0.55 8.40 7.89 1xocA1 ASP 292 HA -0.35 0.11 0.61 -0.75 4.63 4.24 1xocA1 ASP 292 HB2 -1.39 0.13 0.11 -0.04 2.71 1.51 1xocA1 ASP 292 HB3 -0.38 -0.01 0.23 -0.04 2.70 2.51 1xocA1 ARG 293 H 0.04 0.53 0.18 -0.55 8.46 8.65 1xocA1 ARG 293 HA 0.00 0.02 0.29 -0.75 4.34 3.90 1xocA1 ARG 293 HB2 0.07 0.04 0.17 -0.04 1.90 2.13 1xocA1 ARG 293 HB3 0.02 0.04 0.11 -0.04 1.80 1.93 1xocA1 ARG 293 HG2 0.06 -0.12 -0.01 -0.04 1.67 1.56 1xocA1 ARG 293 HG3 0.08 0.12 -0.02 -0.04 1.67 1.81 1xocA1 ARG 293 HD2 0.03 0.12 0.20 -0.04 3.22 3.52 1xocA1 ARG 293 HD3 0.10 -0.03 0.02 -0.04 3.22 3.27 1xocA1 GLU 294 H 0.02 0.12 -0.10 -0.55 8.60 8.09 1xocA1 GLU 294 HA 0.01 0.11 0.51 -0.75 4.29 4.15 1xocA1 GLU 294 HB2 0.03 -0.02 0.06 -0.04 2.09 2.12 1xocA1 GLU 294 HB3 0.03 0.05 0.05 -0.04 1.99 2.08 1xocA1 GLU 294 HG2 0.08 -0.02 0.04 -0.04 2.34 2.40 1xocA1 GLU 294 HG3 0.10 0.02 0.08 -0.04 2.34 2.49 1xocA1 SER 295 H -0.06 0.12 -0.22 -0.55 8.46 7.75 1xocA1 SER 295 HA -0.04 0.06 0.48 -0.75 4.49 4.24 1xocA1 SER 295 HB2 -0.08 -0.01 0.09 -0.04 3.95 3.92 1xocA1 SER 295 HB3 -0.13 0.15 0.14 -0.04 3.93 4.05 1xocA1 ILE 296 H -0.06 0.48 -0.18 -0.55 8.25 7.95 1xocA1 ILE 296 HA -0.05 0.00 0.44 -0.75 4.18 3.82 1xocA1 ILE 296 HB -0.02 0.15 0.12 -0.04 1.89 2.10 1xocA1 ILE 296 HG12 -0.02 -0.05 -0.01 -0.04 1.49 1.36 1xocA1 ILE 296 HG13 -0.04 0.07 -0.04 -0.04 1.21 1.16 1xocA1 ILE 296 HG23 -0.02 -0.01 -0.21 -0.04 0.93 0.65 1xocA1 ILE 296 HD13 0.01 -0.00 -0.15 -0.04 0.88 0.70 1xocA1 VAL 297 H -0.06 0.57 -0.17 -0.55 8.24 8.03 1xocA1 VAL 297 HA -0.20 -0.03 0.30 -0.75 4.13 3.44 1xocA1 VAL 297 HB -0.05 0.12 0.09 -0.04 2.12 2.24 1xocA1 VAL 297 HG13 -0.08 0.01 -0.35 -0.04 0.97 0.50 1xocA1 VAL 297 HG23 -0.10 0.01 -0.16 -0.04 0.95 0.66 1xocA1 SER 298 H -0.05 0.59 -0.16 -0.55 8.46 8.29 1xocA1 SER 298 HA -0.05 -0.02 0.36 -0.75 4.49 4.03 1xocA1 SER 298 HB2 -0.03 0.04 0.14 -0.04 3.95 4.05 1xocA1 SER 298 HB3 -0.03 -0.01 -0.02 -0.04 3.93 3.83 1xocA1 GLN 299 H -0.05 0.58 -0.23 -0.55 8.47 8.22 1xocA1 GLN 299 HA -0.04 0.05 0.37 -0.75 4.36 3.99 1xocA1 GLN 299 HB2 -0.04 0.06 0.12 -0.04 2.15 2.24 1xocA1 GLN 299 HB3 -0.05 -0.03 0.22 -0.04 2.02 2.12 1xocA1 GLN 299 HG2 -0.03 -0.03 -0.09 -0.04 2.40 2.20 1xocA1 GLN 299 HG3 -0.03 -0.01 0.01 -0.04 2.39 2.32 1xocA1 GLN 299 HE21 -0.02 -0.00 -0.03 -0.04 6.97 6.88 1xocA1 GLN 299 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.58 1xocA1 VAL 300 H -0.07 0.71 0.13 -0.55 8.24 8.46 1xocA1 VAL 300 HA -0.05 0.07 0.24 -0.75 4.13 3.63 1xocA1 VAL 300 HB -0.10 0.10 0.04 -0.04 2.12 2.12 1xocA1 VAL 300 HG13 -0.05 -0.01 0.01 -0.04 0.97 0.87 1xocA1 VAL 300 HG23 -0.04 -0.01 -0.03 -0.04 0.95 0.84 1xocA1 LEU 301 H -0.12 0.38 -0.10 -0.55 8.37 7.99 1xocA1 LEU 301 HA -0.10 0.05 0.80 -0.75 4.35 4.34 1xocA1 LEU 301 HB2 -0.18 0.18 0.03 -0.04 1.64 1.62 1xocA1 LEU 301 HB3 -0.13 0.10 0.14 -0.04 1.64 1.71 1xocA1 LEU 301 HG -0.48 0.07 -0.08 -0.04 1.64 1.10 1xocA1 LEU 301 HD13 -0.19 -0.01 -0.04 -0.04 0.93 0.65 1xocA1 LEU 301 HD23 -0.58 -0.05 -0.18 -0.04 0.89 0.04 1xocA1 ASP 302 H -0.07 0.25 -0.51 -0.55 8.40 7.53 1xocA1 ASP 302 HA -0.05 0.27 0.32 -0.75 4.63 4.42 1xocA1 ASP 302 HB2 -0.06 0.03 -0.20 -0.04 2.71 2.43 1xocA1 ASP 302 HB3 -0.05 -0.01 0.21 -0.04 2.70 2.81 1xocA1 GLY 303 H -0.07 0.40 -0.25 -0.55 8.43 7.97 1xocA1 GLY 303 HA2 -0.05 -0.06 0.04 -0.51 4.01 3.43 1xocA1 GLY 303 HA3 -0.04 0.07 0.35 -0.51 4.01 3.88 1xocA1 ASP 304 H -0.07 0.34 -0.53 -0.55 8.40 7.60 1xocA1 ASP 304 HA -0.02 0.08 0.60 -0.75 4.63 4.54 1xocA1 ASP 304 HB2 -0.06 0.12 -0.03 -0.04 2.71 2.70 1xocA1 ASP 304 HB3 -0.03 -0.05 0.22 -0.04 2.70 2.80 1xocA1 GLY 305 H 0.00 0.27 0.13 -0.55 8.43 8.28 1xocA1 GLY 305 HA2 0.07 0.07 0.42 -0.51 4.01 4.06 1xocA1 GLY 305 HA3 0.01 0.08 0.54 -0.51 4.01 4.13 1xocA1 GLU 306 H 0.15 0.32 0.24 -0.55 8.60 8.76 1xocA1 GLU 306 HA 0.05 0.18 0.97 -0.75 4.29 4.74 1xocA1 GLU 306 HB2 0.22 -0.04 0.10 -0.04 2.09 2.34 1xocA1 GLU 306 HB3 0.14 0.11 0.04 -0.04 1.99 2.24 1xocA1 GLU 306 HG2 0.07 -0.09 -0.17 -0.04 2.34 2.11 1xocA1 GLU 306 HG3 0.09 0.02 -0.01 -0.04 2.34 2.40 1xocA1 VAL 307 H 0.03 0.10 0.14 -0.55 8.24 7.95 1xocA1 VAL 307 HA -0.08 0.29 0.59 -0.75 4.13 4.18 1xocA1 VAL 307 HB -0.06 -0.05 0.06 -0.04 2.12 2.03 1xocA1 VAL 307 HG13 -0.45 0.05 -0.13 -0.04 0.97 0.40 1xocA1 VAL 307 HG23 0.00 -0.02 -0.08 -0.04 0.95 0.81 1xocA1 ALA 308 H -0.33 0.40 -0.19 -0.55 8.40 7.73 1xocA1 ALA 308 HA -0.57 0.10 0.64 -0.75 4.34 3.76 1xocA1 ALA 308 HB3 -0.74 -0.02 -0.20 -0.04 1.41 0.41 1xocA1 TYR 309 H 0.05 0.10 0.15 -0.55 8.29 8.04 1xocA1 TYR 309 HA 0.00 0.28 0.85 -0.75 4.56 4.94 1xocA1 TYR 309 HB2 -0.02 -0.02 -0.03 -0.04 3.06 2.95 1xocA1 TYR 309 HB3 -0.01 0.07 0.06 -0.04 2.98 3.05 1xocA1 TYR 309 HD2 0.08 0.08 -0.01 -0.04 7.15 7.26 1xocA1 TYR 309 HE2 0.08 0.02 -0.08 -0.04 6.85 6.82 1xocA1 ILE 310 H -0.10 0.08 0.11 -0.55 8.25 7.78 1xocA1 ILE 310 HA -0.48 0.24 0.76 -0.75 4.18 3.95 1xocA1 ILE 310 HB -0.13 0.00 0.05 -0.04 1.89 1.78 1xocA1 ILE 310 HG12 -0.32 0.06 -0.13 -0.04 1.49 1.06 1xocA1 ILE 310 HG13 -0.10 -0.13 -0.56 -0.04 1.21 0.38 1xocA1 ILE 310 HG23 -0.86 -0.02 -0.15 -0.04 0.93 -0.14 1xocA1 ILE 310 HD13 -0.43 0.01 -0.06 -0.04 0.88 0.36 1xocA1 PRO 311 HA -0.59 0.10 0.37 -0.51 4.44 3.82 1xocA1 PRO 311 HB2 0.37 -0.03 0.11 -0.04 2.28 2.69 1xocA1 PRO 311 HB3 0.12 0.05 -0.02 -0.04 2.02 2.13 1xocA1 PRO 311 HG2 0.18 -0.01 -0.05 -0.04 2.03 2.10 1xocA1 PRO 311 HG3 -0.11 0.03 -0.01 -0.04 2.03 1.90 1xocA1 PRO 311 HD2 -0.34 0.09 0.12 -0.04 3.68 3.50 1xocA1 PRO 311 HD3 -0.57 0.22 0.07 -0.04 3.65 3.33 1xocA1 GLU 312 H -0.00 0.64 -0.45 -0.55 8.60 8.25 1xocA1 GLU 312 HA 0.19 0.04 0.45 -0.75 4.29 4.23 1xocA1 GLU 312 HB2 0.03 0.05 -0.39 -0.04 2.09 1.74 1xocA1 GLU 312 HB3 -0.12 0.01 -0.26 -0.04 1.99 1.58 1xocA1 GLU 312 HG2 -0.03 -0.01 -0.26 -0.04 2.34 1.99 1xocA1 GLU 312 HG3 0.05 0.18 -0.17 -0.04 2.34 2.36 1xocA1 SER 313 H 0.07 0.10 0.03 -0.55 8.46 8.10 1xocA1 SER 313 HA -0.28 0.25 0.63 -0.75 4.49 4.33 1xocA1 SER 313 HB2 0.05 0.02 0.02 -0.04 3.95 3.99 1xocA1 SER 313 HB3 -0.04 -0.04 0.07 -0.04 3.93 3.87 1xocA1 PRO 314 HA -1.29 0.12 0.46 -0.51 4.44 3.21 1xocA1 PRO 314 HB2 -0.40 0.02 -0.01 -0.04 2.28 1.85 1xocA1 PRO 314 HB3 -0.62 0.06 0.09 -0.04 2.02 1.51 1xocA1 PRO 314 HG2 -0.60 0.03 0.10 -0.04 2.03 1.52 1xocA1 PRO 314 HG3 -1.04 0.06 0.09 -0.04 2.03 1.10 1xocA1 PRO 314 HD2 -0.72 0.11 0.27 -0.04 3.68 3.30 1xocA1 PRO 314 HD3 -1.65 0.24 0.29 -0.04 3.65 2.49 1xocA1 LEU 315 H -0.21 0.01 -0.48 -0.55 8.37 7.14 1xocA1 LEU 315 HA -0.09 0.13 0.44 -0.75 4.35 4.08 1xocA1 LEU 315 HB2 -0.06 -0.06 -0.09 -0.04 1.64 1.39 1xocA1 LEU 315 HB3 -0.04 0.03 -0.03 -0.04 1.64 1.56 1xocA1 LEU 315 HG -0.08 -0.04 -0.10 -0.04 1.64 1.37 1xocA1 LEU 315 HD13 0.01 0.03 -0.22 -0.04 0.93 0.71 1xocA1 LEU 315 HD23 -0.03 0.01 -0.05 -0.04 0.89 0.78 1xocA1 SER 316 H -0.11 0.49 -0.32 -0.55 8.46 7.97 1xocA1 SER 316 HA -0.09 0.11 0.39 -0.75 4.49 4.14 1xocA1 SER 316 HB2 -0.14 -0.02 0.03 -0.04 3.95 3.78 1xocA1 SER 316 HB3 -0.08 0.13 0.02 -0.04 3.93 3.96 1xocA1 TRP 317 H -0.01 0.19 0.19 -0.55 7.97 7.79 1xocA1 TRP 317 HA 0.03 0.16 0.45 -0.75 4.62 4.50 1xocA1 TRP 317 HB2 0.02 -0.03 0.11 -0.04 3.23 3.29 1xocA1 TRP 317 HB3 0.01 0.06 0.14 -0.04 3.23 3.41 1xocA1 TRP 317 HD1 0.01 0.10 0.12 -0.04 7.22 7.40 1xocA1 TRP 317 HE1 0.02 0.08 0.09 -0.04 10.20 10.34 1xocA1 TRP 317 HE3 0.04 0.02 -0.35 -0.04 7.59 7.26 1xocA1 TRP 317 HZ2 -0.29 -0.00 0.01 -0.04 7.44 7.11 1xocA1 TRP 317 HZ3 0.14 0.03 -0.01 -0.04 7.13 7.25 1xocA1 TRP 317 HH2 -0.40 0.02 -0.02 -0.04 7.19 6.76 1xocA1 ASN 318 H -0.63 -0.02 -0.45 -0.55 8.53 6.90 1xocA1 ASN 318 HA -0.02 0.16 0.62 -0.75 4.76 4.77 1xocA1 ASN 318 HB2 -1.45 -0.03 -0.01 -0.04 2.88 1.35 1xocA1 ASN 318 HB3 -0.48 -0.02 -0.14 -0.04 2.79 2.11 1xocA1 ASN 318 HD21 -0.90 -0.03 -0.08 -0.04 7.03 5.98 1xocA1 ASN 318 HD22 -0.62 -0.05 -0.13 -0.04 7.74 6.90 1xocA1 TYR 319 H 0.05 0.45 -0.45 -0.55 8.29 7.78 1xocA1 TYR 319 HA -0.16 0.01 0.26 -0.75 4.56 3.92 1xocA1 TYR 319 HB2 -0.14 0.06 -0.03 -0.04 3.06 2.90 1xocA1 TYR 319 HB3 -0.08 0.10 -0.02 -0.04 2.98 2.94 1xocA1 TYR 319 HD2 -0.15 -0.06 -0.53 -0.04 7.15 6.37 1xocA1 TYR 319 HE2 -0.12 0.06 -0.09 -0.04 6.85 6.66 1xocA1 PRO 320 HA -0.00 0.04 0.37 -0.51 4.44 4.34 1xocA1 PRO 320 HB2 -0.09 -0.08 -0.01 -0.04 2.28 2.05 1xocA1 PRO 320 HB3 0.05 0.07 0.02 -0.04 2.02 2.12 1xocA1 PRO 320 HG2 -0.55 0.03 0.08 -0.04 2.03 1.55 1xocA1 PRO 320 HG3 -0.50 0.01 0.02 -0.04 2.03 1.52 1xocA1 PRO 320 HD2 -1.46 0.06 0.05 -0.04 3.68 2.29 1xocA1 PRO 320 HD3 -0.62 0.17 0.14 -0.04 3.65 3.29 1xocA1 LYS 321 H 0.04 0.18 0.17 -0.55 8.42 8.26 1xocA1 LYS 321 HA 0.10 0.12 0.30 -0.75 4.32 4.09 1xocA1 LYS 321 HB2 0.08 0.10 0.11 -0.04 1.87 2.12 1xocA1 LYS 321 HB3 0.05 -0.05 0.06 -0.04 1.79 1.81 1xocA1 LYS 321 HG2 0.04 -0.03 -0.06 -0.04 1.46 1.37 1xocA1 LYS 321 HG3 0.07 0.02 0.07 -0.04 1.46 1.57 1xocA1 LYS 321 HD2 0.06 -0.02 0.00 -0.04 1.69 1.68 1xocA1 LYS 321 HD3 0.04 -0.03 -0.01 -0.04 1.68 1.65 1xocA1 LYS 321 HE2 0.08 0.00 -0.02 -0.04 2.99 3.01 1xocA1 LYS 321 HE3 0.09 0.08 -0.01 -0.04 2.99 3.11 1xocA1 ASP 322 H 0.01 0.03 -0.25 -0.55 8.40 7.63 1xocA1 ASP 322 HA 0.00 0.25 0.73 -0.75 4.63 4.86 1xocA1 ASP 322 HB2 0.01 0.01 0.13 -0.04 2.71 2.81 1xocA1 ASP 322 HB3 0.02 0.03 -0.12 -0.04 2.70 2.58 1xocA1 ILE 323 H -0.04 0.32 -0.23 -0.55 8.25 7.75 1xocA1 ILE 323 HA -0.02 0.12 0.74 -0.75 4.18 4.26 1xocA1 ILE 323 HB -0.03 -0.09 -0.09 -0.04 1.89 1.63 1xocA1 ILE 323 HG12 -0.03 0.04 -0.23 -0.04 1.49 1.24 1xocA1 ILE 323 HG13 -0.00 -0.02 -0.03 -0.04 1.21 1.12 1xocA1 ILE 323 HG23 -0.13 0.03 -0.11 -0.04 0.93 0.68 1xocA1 ILE 323 HD13 0.04 0.02 -0.04 -0.04 0.88 0.85 1xocA1 ASP 324 H -0.03 0.17 0.06 -0.55 8.40 8.05 1xocA1 ASP 324 HA -0.07 0.19 0.91 -0.75 4.63 4.91 1xocA1 ASP 324 HB2 -0.04 -0.04 0.14 -0.04 2.71 2.73 1xocA1 ASP 324 HB3 -0.06 0.02 0.02 -0.04 2.70 2.63 1xocA1 VAL 325 H -0.09 0.21 -0.05 -0.55 8.24 7.76 1xocA1 VAL 325 HA -0.05 0.13 0.65 -0.75 4.13 4.10 1xocA1 VAL 325 HB -0.08 -0.04 -0.05 -0.04 2.12 1.91 1xocA1 VAL 325 HG13 -0.02 0.03 -0.16 -0.04 0.97 0.78 1xocA1 VAL 325 HG23 -0.03 -0.02 -0.15 -0.04 0.95 0.70 1xocA1 PRO 326 HA -0.24 -0.02 0.62 -0.51 4.44 4.29 1xocA1 PRO 326 HB2 -0.78 0.07 -0.08 -0.04 2.28 1.46 1xocA1 PRO 326 HB3 -0.30 -0.01 0.09 -0.04 2.02 1.76 1xocA1 PRO 326 HG2 0.10 0.10 -0.17 -0.04 2.03 2.01 1xocA1 PRO 326 HG3 0.01 0.02 0.05 -0.04 2.03 2.07 1xocA1 PRO 326 HD2 -0.01 0.07 0.23 -0.04 3.68 3.94 1xocA1 PRO 326 HD3 -0.04 0.12 0.16 -0.04 3.65 3.84 1xocA1 LYS 327 H -0.27 0.01 0.19 -0.55 8.42 7.79 1xocA1 LYS 327 HA 0.10 0.27 0.68 -0.75 4.32 4.62 1xocA1 LYS 327 HB2 -0.16 -0.10 0.09 -0.04 1.87 1.65 1xocA1 LYS 327 HB3 -0.15 -0.01 -0.02 -0.04 1.79 1.57 1xocA1 LYS 327 HG2 -0.68 0.03 -0.09 -0.04 1.46 0.68 1xocA1 LYS 327 HG3 -0.27 0.19 -0.06 -0.04 1.46 1.27 1xocA1 LYS 327 HD2 -0.27 -0.03 0.01 -0.04 1.69 1.35 1xocA1 LYS 327 HD3 -0.61 -0.04 -0.02 -0.04 1.68 0.97 1xocA1 LYS 327 HE2 -0.72 0.01 -0.03 -0.04 2.99 2.20 1xocA1 LYS 327 HE3 -0.28 0.03 0.00 -0.04 2.99 2.70 1xocA1 PHE 328 H -0.44 -0.03 0.04 -0.55 8.34 7.36 1xocA1 PHE 328 HA 0.06 -0.01 0.30 -0.75 4.62 4.22 1xocA1 PHE 328 HB2 0.14 0.17 -0.03 -0.04 3.15 3.38 1xocA1 PHE 328 HB3 0.10 0.03 0.11 -0.04 3.06 3.26 1xocA1 PHE 328 HD2 0.09 0.04 -0.18 -0.04 7.28 7.19 1xocA1 PHE 328 HE2 0.06 0.13 -0.06 -0.04 7.38 7.47 1xocA1 PHE 328 HZ 0.04 0.04 0.04 -0.04 7.32 7.41 1xocA1 GLU 329 H 0.06 -0.09 -0.15 -0.55 8.60 7.88 1xocA1 GLU 329 HA 0.21 0.06 0.40 -0.75 4.29 4.21 1xocA1 GLU 329 HB2 0.05 -0.03 0.03 -0.04 2.09 2.09 1xocA1 GLU 329 HB3 0.10 0.01 0.02 -0.04 1.99 2.09 1xocA1 GLU 329 HG2 0.10 0.06 -0.01 -0.04 2.34 2.45 1xocA1 GLU 329 HG3 -0.01 -0.08 -0.01 -0.04 2.34 2.19 1xocA1 TYR 330 H 0.27 -0.05 0.19 -0.55 8.29 8.15 1xocA1 TYR 330 HA 0.08 0.39 0.32 -0.75 4.56 4.60 1xocA1 TYR 330 HB2 0.08 0.09 0.12 -0.04 3.06 3.30 1xocA1 TYR 330 HB3 0.06 -0.13 0.17 -0.04 2.98 3.04 1xocA1 TYR 330 HD2 0.05 0.09 -0.32 -0.04 7.15 6.93 1xocA1 TYR 330 HE2 0.03 0.12 -0.05 -0.04 6.85 6.91 1xocA1 ASN 331 H -0.15 0.77 0.13 -0.55 8.53 8.74 1xocA1 ASN 331 HA -0.39 -0.01 0.56 -0.75 4.76 4.16 1xocA1 ASN 331 HB2 -0.06 0.21 -0.16 -0.04 2.88 2.82 1xocA1 ASN 331 HB3 -0.04 0.03 0.13 -0.04 2.79 2.86 1xocA1 ASN 331 HD21 -0.03 -0.02 0.01 -0.04 7.03 6.95 1xocA1 ASN 331 HD22 -0.03 0.09 0.00 -0.04 7.74 7.76 1xocA1 GLU 332 H -0.52 0.16 0.11 -0.55 8.60 7.81 1xocA1 GLU 332 HA -0.08 0.18 0.36 -0.75 4.29 3.99 1xocA1 GLU 332 HB2 -0.09 0.04 0.14 -0.04 2.09 2.13 1xocA1 GLU 332 HB3 -0.09 -0.06 0.14 -0.04 1.99 1.94 1xocA1 GLU 332 HG2 -0.00 -0.02 -0.12 -0.04 2.34 2.16 1xocA1 GLU 332 HG3 0.06 0.10 0.03 -0.04 2.34 2.49 1xocA1 LYS 333 H -0.09 0.08 -0.05 -0.55 8.42 7.80 1xocA1 LYS 333 HA -0.02 0.14 0.47 -0.75 4.32 4.16 1xocA1 LYS 333 HB2 -0.01 0.04 0.06 -0.04 1.87 1.92 1xocA1 LYS 333 HB3 -0.02 0.04 0.09 -0.04 1.79 1.86 1xocA1 LYS 333 HG2 -0.05 -0.11 0.07 -0.04 1.46 1.32 1xocA1 LYS 333 HG3 -0.03 0.04 -0.03 -0.04 1.46 1.41 1xocA1 LYS 333 HD2 -0.02 0.03 0.02 -0.04 1.69 1.69 1xocA1 LYS 333 HD3 -0.03 -0.02 0.04 -0.04 1.68 1.63 1xocA1 LYS 333 HE2 -0.03 -0.00 0.02 -0.04 2.99 2.93 1xocA1 LYS 333 HE3 -0.02 0.02 0.00 -0.04 2.99 2.95 1xocA1 LYS 334 H -0.05 0.08 -0.28 -0.55 8.42 7.63 1xocA1 LYS 334 HA 0.00 0.04 0.50 -0.75 4.32 4.11 1xocA1 LYS 334 HB2 -0.01 -0.06 0.08 -0.04 1.87 1.83 1xocA1 LYS 334 HB3 -0.00 0.20 0.06 -0.04 1.79 2.01 1xocA1 LYS 334 HG2 0.04 0.01 -0.12 -0.04 1.46 1.35 1xocA1 LYS 334 HG3 0.02 -0.04 0.04 -0.04 1.46 1.44 1xocA1 LYS 334 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 1xocA1 LYS 334 HD3 0.04 0.09 -0.03 -0.04 1.68 1.74 1xocA1 LYS 334 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 1xocA1 LYS 334 HE3 0.08 0.03 -0.04 -0.04 2.99 3.02 1xocA1 ALA 335 H -0.02 0.50 -0.13 -0.55 8.40 8.20 1xocA1 ALA 335 HA 0.01 0.01 0.50 -0.75 4.34 4.11 1xocA1 ALA 335 HB3 -0.00 0.05 -0.00 -0.04 1.41 1.42 1xocA1 LYS 336 H -0.01 0.44 -0.15 -0.55 8.42 8.15 1xocA1 LYS 336 HA 0.00 0.08 0.49 -0.75 4.32 4.14 1xocA1 LYS 336 HB2 0.00 0.09 0.21 -0.04 1.87 2.13 1xocA1 LYS 336 HB3 0.01 -0.04 0.03 -0.04 1.79 1.75 1xocA1 LYS 336 HG2 -0.00 0.03 0.11 -0.04 1.46 1.56 1xocA1 LYS 336 HG3 -0.01 0.15 0.11 -0.04 1.46 1.67 1xocA1 LYS 336 HD2 -0.00 -0.10 0.00 -0.04 1.69 1.55 1xocA1 LYS 336 HD3 0.01 -0.03 0.04 -0.04 1.68 1.65 1xocA1 LYS 336 HE2 0.01 0.10 0.11 -0.04 2.99 3.17 1xocA1 LYS 336 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 1xocA1 GLN 337 H 0.01 0.44 -0.16 -0.55 8.47 8.21 1xocA1 GLN 337 HA 0.03 0.01 0.44 -0.75 4.36 4.09 1xocA1 GLN 337 HB2 0.01 0.01 0.14 -0.04 2.15 2.28 1xocA1 GLN 337 HB3 0.02 0.11 0.22 -0.04 2.02 2.33 1xocA1 GLN 337 HG2 0.02 -0.03 0.00 -0.04 2.40 2.35 1xocA1 GLN 337 HG3 0.03 0.00 -0.17 -0.04 2.39 2.21 1xocA1 GLN 337 HE21 0.02 0.00 0.00 -0.04 6.97 6.95 1xocA1 GLN 337 HE22 0.02 0.00 -0.02 -0.04 7.69 7.66 1xocA1 MET 338 H 0.03 0.67 -0.02 -0.55 8.47 8.60 1xocA1 MET 338 HA 0.05 -0.03 0.42 -0.75 4.52 4.21 1xocA1 MET 338 HB2 0.03 0.12 0.18 -0.04 2.15 2.44 1xocA1 MET 338 HB3 0.04 -0.00 -0.00 -0.04 2.03 2.03 1xocA1 MET 338 HG2 0.06 -0.07 0.02 -0.04 2.63 2.60 1xocA1 MET 338 HG3 0.04 0.08 0.08 -0.04 2.56 2.72 1xocA1 MET 338 HE3 0.09 0.01 -0.11 -0.04 2.10 2.05 1xocA1 LEU 339 H 0.04 0.55 -0.23 -0.55 8.37 8.18 1xocA1 LEU 339 HA 0.15 -0.01 0.44 -0.75 4.35 4.17 1xocA1 LEU 339 HB2 0.04 0.14 0.16 -0.04 1.64 1.94 1xocA1 LEU 339 HB3 0.12 -0.06 -0.00 -0.04 1.64 1.65 1xocA1 LEU 339 HG -0.04 0.06 0.04 -0.04 1.64 1.65 1xocA1 LEU 339 HD13 -0.18 -0.01 -0.09 -0.04 0.93 0.60 1xocA1 LEU 339 HD23 -0.15 -0.02 -0.02 -0.04 0.89 0.65 1xocA1 ALA 340 H 0.08 0.48 -0.09 -0.55 8.40 8.32 1xocA1 ALA 340 HA 0.11 0.30 0.55 -0.75 4.34 4.55 1xocA1 ALA 340 HB3 0.05 -0.00 0.16 -0.04 1.41 1.57 1xocA1 GLU 341 H 0.06 0.69 -0.01 -0.55 8.60 8.80 1xocA1 GLU 341 HA 0.04 -0.01 0.46 -0.75 4.29 4.02 1xocA1 GLU 341 HB2 0.05 0.13 0.17 -0.04 2.09 2.40 1xocA1 GLU 341 HB3 0.04 -0.07 0.02 -0.04 1.99 1.94 1xocA1 GLU 341 HG2 0.03 -0.06 0.05 -0.04 2.34 2.31 1xocA1 GLU 341 HG3 0.03 0.04 0.06 -0.04 2.34 2.43 1xocA1 ALA 342 H 0.12 0.38 -0.42 -0.55 8.40 7.94 1xocA1 ALA 342 HA 0.07 0.03 0.60 -0.75 4.34 4.29 1xocA1 ALA 342 HB3 0.22 -0.02 0.10 -0.04 1.41 1.67 1xocA1 GLY 343 H 0.06 0.50 -0.52 -0.55 8.43 7.92 1xocA1 GLY 343 HA2 -0.07 -0.01 0.28 -0.51 4.01 3.70 1xocA1 GLY 343 HA3 -0.18 0.04 0.60 -0.51 4.01 3.96 1xocA1 TRP 344 H 0.27 0.61 0.02 -0.55 7.97 8.32 1xocA1 TRP 344 HA 0.04 0.23 0.75 -0.75 4.62 4.89 1xocA1 TRP 344 HB2 0.07 0.05 -0.01 -0.04 3.23 3.30 1xocA1 TRP 344 HB3 0.11 -0.10 -0.12 -0.04 3.23 3.08 1xocA1 TRP 344 HD1 0.07 0.03 -0.12 -0.04 7.22 7.17 1xocA1 TRP 344 HE1 -0.02 -0.00 -0.05 -0.04 10.20 10.09 1xocA1 TRP 344 HE3 0.15 -0.11 -0.54 -0.04 7.59 7.04 1xocA1 TRP 344 HZ2 -0.31 0.00 -0.12 -0.04 7.44 6.98 1xocA1 TRP 344 HZ3 0.02 0.06 -0.26 -0.04 7.13 6.91 1xocA1 TRP 344 HH2 -0.26 -0.01 -0.27 -0.04 7.19 6.60 1xocA1 LYS 345 H 0.14 0.65 0.39 -0.55 8.42 9.04 1xocA1 LYS 345 HA 0.14 0.08 0.28 -0.75 4.32 4.06 1xocA1 LYS 345 HB2 0.06 -0.04 0.14 -0.04 1.87 1.99 1xocA1 LYS 345 HB3 0.07 0.13 -0.11 -0.04 1.79 1.84 1xocA1 LYS 345 HG2 0.02 0.03 -0.09 -0.04 1.46 1.38 1xocA1 LYS 345 HG3 0.04 -0.02 -0.49 -0.04 1.46 0.95 1xocA1 LYS 345 HD2 0.01 -0.04 -0.07 -0.04 1.69 1.55 1xocA1 LYS 345 HD3 0.03 -0.01 -0.04 -0.04 1.68 1.62 1xocA1 LYS 345 HE2 0.00 0.02 -0.07 -0.04 2.99 2.90 1xocA1 LYS 345 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.88 1xocA1 ASP 346 H 0.08 0.20 0.07 -0.55 8.40 8.21 1xocA1 ASP 346 HA 0.10 0.14 0.59 -0.75 4.63 4.71 1xocA1 ASP 346 HB2 0.07 0.11 -0.17 -0.04 2.71 2.69 1xocA1 ASP 346 HB3 0.05 0.06 0.11 -0.04 2.70 2.88 1xocA1 THR 347 H 0.06 0.19 0.23 -0.55 8.28 8.20 1xocA1 THR 347 HA 0.02 0.24 0.88 -0.75 4.39 4.78 1xocA1 THR 347 HB 0.00 0.00 0.17 -0.04 4.32 4.46 1xocA1 THR 347 HG23 0.00 0.07 -0.12 -0.04 1.22 1.13 1xocA1 ASN 348 H 0.04 -0.05 -0.00 -0.55 8.53 7.97 1xocA1 ASN 348 HA 0.02 0.27 0.74 -0.75 4.76 5.03 1xocA1 ASN 348 HB2 0.02 0.05 0.15 -0.04 2.88 3.06 1xocA1 ASN 348 HB3 0.02 0.10 -0.07 -0.04 2.79 2.80 1xocA1 ASN 348 HD21 0.06 0.07 -0.07 -0.04 7.03 7.05 1xocA1 ASN 348 HD22 0.03 0.05 -0.09 -0.04 7.74 7.70 1xocA1 GLY 349 H 0.03 0.08 -0.07 -0.55 8.43 7.92 1xocA1 GLY 349 HA2 0.02 0.04 0.27 -0.51 4.01 3.83 1xocA1 GLY 349 HA3 0.02 0.14 0.35 -0.51 4.01 4.00 1xocA1 ASP 350 H 0.03 -0.04 -0.30 -0.55 8.40 7.55 1xocA1 ASP 350 HA 0.02 0.26 0.64 -0.75 4.63 4.80 1xocA1 ASP 350 HB2 0.03 0.04 0.10 -0.04 2.71 2.84 1xocA1 ASP 350 HB3 0.03 0.09 -0.05 -0.04 2.70 2.73 1xocA1 GLY 351 H 0.03 -0.04 -0.27 -0.55 8.43 7.61 1xocA1 GLY 351 HA2 0.03 0.01 0.24 -0.51 4.01 3.77 1xocA1 GLY 351 HA3 0.02 0.18 0.47 -0.51 4.01 4.17 1xocA1 ILE 352 H 0.05 -0.03 -0.36 -0.55 8.25 7.36 1xocA1 ILE 352 HA 0.04 0.32 1.15 -0.75 4.18 4.93 1xocA1 ILE 352 HB 0.06 0.16 -0.03 -0.04 1.89 2.03 1xocA1 ILE 352 HG12 0.07 -0.08 -0.10 -0.04 1.49 1.35 1xocA1 ILE 352 HG13 0.12 0.04 -0.33 -0.04 1.21 0.99 1xocA1 ILE 352 HG23 0.03 0.03 -0.29 -0.04 0.93 0.66 1xocA1 ILE 352 HD13 0.10 0.01 -0.17 -0.04 0.88 0.78 1xocA1 LEU 353 H 0.08 0.90 0.35 -0.55 8.37 9.16 1xocA1 LEU 353 HA 0.19 -0.13 -0.02 -0.75 4.35 3.64 1xocA1 LEU 353 HB2 0.19 0.01 0.02 -0.04 1.64 1.82 1xocA1 LEU 353 HB3 0.49 -0.04 -0.15 -0.04 1.64 1.90 1xocA1 LEU 353 HG 0.03 0.11 0.13 -0.04 1.64 1.87 1xocA1 LEU 353 HD13 -0.08 0.03 -0.07 -0.04 0.93 0.76 1xocA1 LEU 353 HD23 0.12 -0.02 -0.16 -0.04 0.89 0.78 1xocA1 ASP 354 H 0.32 0.35 0.07 -0.55 8.40 8.59 1xocA1 ASP 354 HA 0.29 0.28 0.90 -0.75 4.63 5.35 1xocA1 ASP 354 HB2 0.08 0.11 0.31 -0.04 2.71 3.17 1xocA1 ASP 354 HB3 0.04 -0.04 0.04 -0.04 2.70 2.70 1xocA1 LYS 355 H -0.17 0.71 0.30 -0.55 8.42 8.71 1xocA1 LYS 355 HA -0.40 0.08 0.52 -0.75 4.32 3.76 1xocA1 LYS 355 HB2 -1.68 0.15 -0.03 -0.04 1.87 0.26 1xocA1 LYS 355 HB3 -2.51 -0.03 -0.02 -0.04 1.79 -0.81 1xocA1 LYS 355 HG2 -0.63 -0.05 -0.25 -0.04 1.46 0.49 1xocA1 LYS 355 HG3 -0.56 -0.01 0.09 -0.04 1.46 0.93 1xocA1 LYS 355 HD2 -1.09 0.06 -0.15 -0.04 1.69 0.46 1xocA1 LYS 355 HD3 -1.13 -0.05 -0.08 -0.04 1.68 0.38 1xocA1 LYS 355 HE2 -0.28 -0.07 -0.02 -0.04 2.99 2.58 1xocA1 LYS 355 HE3 -0.30 -0.05 0.04 -0.04 2.99 2.63 1xocA1 ASP 356 H -0.23 0.19 0.15 -0.55 8.40 7.96 1xocA1 ASP 356 HA -0.13 0.02 0.37 -0.75 4.63 4.14 1xocA1 ASP 356 HB2 -0.20 0.12 -0.13 -0.04 2.71 2.46 1xocA1 ASP 356 HB3 -0.12 0.01 0.19 -0.04 2.70 2.74 1xocA1 GLY 357 H -0.09 0.02 -0.17 -0.55 8.43 7.65 1xocA1 GLY 357 HA2 -0.03 -0.03 0.25 -0.51 4.01 3.68 1xocA1 GLY 357 HA3 -0.04 0.07 0.40 -0.51 4.01 3.93 1xocA1 LYS 358 H -0.07 0.31 -0.28 -0.55 8.42 7.83 1xocA1 LYS 358 HA 0.04 0.12 0.92 -0.75 4.32 4.64 1xocA1 LYS 358 HB2 -0.04 0.24 0.05 -0.04 1.87 2.08 1xocA1 LYS 358 HB3 0.12 0.02 -0.09 -0.04 1.79 1.79 1xocA1 LYS 358 HG2 0.00 -0.01 0.07 -0.04 1.46 1.48 1xocA1 LYS 358 HG3 -0.03 0.07 -0.10 -0.04 1.46 1.35 1xocA1 LYS 358 HD2 -0.03 -0.03 0.01 -0.04 1.69 1.60 1xocA1 LYS 358 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.59 1xocA1 LYS 358 HE2 0.03 0.10 0.03 -0.04 2.99 3.12 1xocA1 LYS 358 HE3 -0.01 -0.02 0.06 -0.04 2.99 2.97 1xocA1 LYS 359 H 0.11 0.15 0.17 -0.55 8.42 8.29 1xocA1 LYS 359 HA 0.30 0.27 0.90 -0.75 4.32 5.03 1xocA1 LYS 359 HB2 0.14 0.08 -0.03 -0.04 1.87 2.02 1xocA1 LYS 359 HB3 0.11 -0.06 -0.03 -0.04 1.79 1.77 1xocA1 LYS 359 HG2 0.08 -0.03 0.07 -0.04 1.46 1.53 1xocA1 LYS 359 HG3 0.10 0.00 -0.28 -0.04 1.46 1.24 1xocA1 LYS 359 HD2 0.07 0.02 -0.09 -0.04 1.69 1.64 1xocA1 LYS 359 HD3 0.05 -0.01 -0.04 -0.04 1.68 1.64 1xocA1 LYS 359 HE2 0.04 -0.01 -0.04 -0.04 2.99 2.94 1xocA1 LYS 359 HE3 0.06 -0.01 -0.10 -0.04 2.99 2.90 1xocA1 PHE 360 H 0.32 0.63 0.16 -0.55 8.34 8.89 1xocA1 PHE 360 HA -0.19 0.07 0.53 -0.75 4.62 4.29 1xocA1 PHE 360 HB2 -0.52 0.03 0.04 -0.04 3.15 2.66 1xocA1 PHE 360 HB3 -0.19 -0.02 0.29 -0.04 3.06 3.09 1xocA1 PHE 360 HD2 -1.13 -0.01 -0.22 -0.04 7.28 5.88 1xocA1 PHE 360 HE2 -0.64 -0.01 -0.12 -0.04 7.38 6.57 1xocA1 PHE 360 HZ -0.41 0.06 -0.12 -0.04 7.32 6.81 1xocA1 SER 361 H 0.11 0.44 0.19 -0.55 8.46 8.65 1xocA1 SER 361 HA 0.12 0.36 0.90 -0.75 4.49 5.13 1xocA1 SER 361 HB2 0.08 -0.03 -0.22 -0.04 3.95 3.74 1xocA1 SER 361 HB3 0.08 0.01 0.00 -0.04 3.93 3.98 1xocA1 PHE 362 H -0.13 0.64 0.34 -0.55 8.34 8.64 1xocA1 PHE 362 HA 0.08 0.11 0.63 -0.75 4.62 4.69 1xocA1 PHE 362 HB2 0.22 -0.07 0.11 -0.04 3.15 3.37 1xocA1 PHE 362 HB3 0.09 0.08 -0.19 -0.04 3.06 3.00 1xocA1 PHE 362 HD2 0.32 0.03 -0.42 -0.04 7.28 7.16 1xocA1 PHE 362 HE2 0.30 -0.01 -0.27 -0.04 7.38 7.35 1xocA1 PHE 362 HZ 0.44 0.01 -0.22 -0.04 7.32 7.50 1xocA1 THR 363 H 0.32 0.16 0.20 -0.55 8.28 8.41 1xocA1 THR 363 HA 0.02 0.30 1.02 -0.75 4.39 4.97 1xocA1 THR 363 HB 0.15 -0.06 0.14 -0.04 4.32 4.51 1xocA1 THR 363 HG23 0.07 0.01 -0.26 -0.04 1.22 1.00 1xocA1 LEU 364 H 0.04 0.75 0.32 -0.55 8.37 8.93 1xocA1 LEU 364 HA 0.23 0.21 0.90 -0.75 4.35 4.94 1xocA1 LEU 364 HB2 0.22 0.02 -0.07 -0.04 1.64 1.77 1xocA1 LEU 364 HB3 0.04 -0.03 0.11 -0.04 1.64 1.72 1xocA1 LEU 364 HG 0.01 -0.03 -0.28 -0.04 1.64 1.30 1xocA1 LEU 364 HD13 -0.00 0.02 -0.31 -0.04 0.93 0.60 1xocA1 LEU 364 HD23 0.05 0.00 -0.09 -0.04 0.89 0.81 1xocA1 LYS 365 H 0.08 0.60 0.37 -0.55 8.42 8.92 1xocA1 LYS 365 HA 0.02 0.33 0.97 -0.75 4.32 4.88 1xocA1 LYS 365 HB2 0.01 0.04 0.18 -0.04 1.87 2.06 1xocA1 LYS 365 HB3 -0.02 -0.03 0.06 -0.04 1.79 1.76 1xocA1 LYS 365 HG2 0.04 -0.01 -0.04 -0.04 1.46 1.41 1xocA1 LYS 365 HG3 0.10 -0.04 -0.06 -0.04 1.46 1.42 1xocA1 LYS 365 HD2 0.12 0.04 0.06 -0.04 1.69 1.88 1xocA1 LYS 365 HD3 0.02 -0.06 -0.01 -0.04 1.68 1.59 1xocA1 LYS 365 HE2 0.04 -0.07 -0.05 -0.04 2.99 2.87 1xocA1 LYS 365 HE3 0.09 -0.06 -0.03 -0.04 2.99 2.95 1xocA1 THR 366 H -0.01 0.52 0.47 -0.55 8.28 8.72 1xocA1 THR 366 HA -0.07 0.20 0.37 -0.75 4.39 4.14 1xocA1 THR 366 HB -0.06 0.06 0.02 -0.04 4.32 4.30 1xocA1 THR 366 HG23 -0.01 -0.00 -0.33 -0.04 1.22 0.83 1xocA1 ASN 367 H 0.03 0.16 0.19 -0.55 8.53 8.37 1xocA1 ASN 367 HA 0.10 0.34 0.73 -0.75 4.76 5.18 1xocA1 ASN 367 HB2 0.33 0.04 0.05 -0.04 2.88 3.26 1xocA1 ASN 367 HB3 0.45 0.04 0.08 -0.04 2.79 3.32 1xocA1 ASN 367 HD21 -0.16 -0.03 -0.01 -0.04 7.03 6.79 1xocA1 ASN 367 HD22 -0.10 0.08 -0.09 -0.04 7.74 7.59 1xocA1 GLN 368 H 0.09 0.64 0.21 -0.55 8.47 8.86 1xocA1 GLN 368 HA 0.04 -0.03 0.44 -0.75 4.36 4.05 1xocA1 GLN 368 HB2 0.05 -0.00 -0.19 -0.04 2.15 1.97 1xocA1 GLN 368 HB3 0.08 -0.11 0.11 -0.04 2.02 2.06 1xocA1 GLN 368 HG2 0.04 0.19 -0.12 -0.04 2.40 2.47 1xocA1 GLN 368 HG3 0.03 -0.02 0.02 -0.04 2.39 2.38 1xocA1 GLN 368 HE21 0.03 0.01 0.03 -0.04 6.97 7.01 1xocA1 GLN 368 HE22 0.03 0.04 0.04 -0.04 7.69 7.75 1xocA1 GLY 369 H 0.02 0.12 0.13 -0.55 8.43 8.15 1xocA1 GLY 369 HA2 0.02 -0.02 0.06 -0.51 4.01 3.56 1xocA1 GLY 369 HA3 0.02 0.23 0.49 -0.51 4.01 4.24 1xocA1 ASN 370 H 0.01 0.55 -0.16 -0.55 8.53 8.39 1xocA1 ASN 370 HA -0.00 0.14 0.88 -0.75 4.76 5.02 1xocA1 ASN 370 HB2 -0.06 0.10 0.05 -0.04 2.88 2.94 1xocA1 ASN 370 HB3 -0.02 0.07 0.24 -0.04 2.79 3.04 1xocA1 ASN 370 HD21 -0.03 0.07 -0.01 -0.04 7.03 7.02 1xocA1 ASN 370 HD22 -0.09 0.06 0.00 -0.04 7.74 7.67 1xocA1 LYS 371 H 0.01 0.28 0.12 -0.55 8.42 8.28 1xocA1 LYS 371 HA 0.00 0.00 0.42 -0.75 4.32 3.99 1xocA1 LYS 371 HB2 0.00 0.00 0.09 -0.04 1.87 1.92 1xocA1 LYS 371 HB3 0.01 0.00 0.12 -0.04 1.79 1.88 1xocA1 LYS 371 HG2 0.02 -0.05 0.15 -0.04 1.46 1.54 1xocA1 LYS 371 HG3 0.00 0.10 -0.11 -0.04 1.46 1.41 1xocA1 LYS 371 HD2 0.01 0.09 -0.01 -0.04 1.69 1.73 1xocA1 LYS 371 HD3 0.02 -0.12 0.03 -0.04 1.68 1.57 1xocA1 LYS 371 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.96 1xocA1 LYS 371 HE3 0.00 0.04 -0.03 -0.04 2.99 2.96 1xocA1 VAL 372 H 0.00 0.11 -0.08 -0.55 8.24 7.73 1xocA1 VAL 372 HA -0.01 0.20 0.52 -0.75 4.13 4.08 1xocA1 VAL 372 HB 0.03 -0.07 0.06 -0.04 2.12 2.09 1xocA1 VAL 372 HG13 0.02 0.04 -0.19 -0.04 0.97 0.80 1xocA1 VAL 372 HG23 -0.01 0.04 0.07 -0.04 0.95 1.01 1xocA1 ARG 373 H 0.00 0.08 -0.24 -0.55 8.46 7.76 1xocA1 ARG 373 HA 0.01 0.10 0.41 -0.75 4.34 4.10 1xocA1 ARG 373 HB2 -0.02 0.06 0.11 -0.04 1.90 2.01 1xocA1 ARG 373 HB3 -0.04 0.06 0.00 -0.04 1.80 1.78 1xocA1 ARG 373 HG2 -0.02 0.05 -0.08 -0.04 1.67 1.57 1xocA1 ARG 373 HG3 0.00 -0.10 -0.03 -0.04 1.67 1.50 1xocA1 ARG 373 HD2 -0.05 -0.05 0.03 -0.04 3.22 3.11 1xocA1 ARG 373 HD3 -0.10 0.17 -0.15 -0.04 3.22 3.10 1xocA1 GLU 374 H -0.00 0.44 -0.09 -0.55 8.60 8.40 1xocA1 GLU 374 HA -0.01 0.07 0.44 -0.75 4.29 4.04 1xocA1 GLU 374 HB2 0.00 0.00 0.10 -0.04 2.09 2.15 1xocA1 GLU 374 HB3 0.00 0.04 -0.02 -0.04 1.99 1.97 1xocA1 GLU 374 HG2 0.01 0.01 -0.08 -0.04 2.34 2.23 1xocA1 GLU 374 HG3 0.00 0.26 0.01 -0.04 2.34 2.57 1xocA1 ASP 375 H -0.00 0.52 -0.17 -0.55 8.40 8.20 1xocA1 ASP 375 HA -0.01 0.03 0.51 -0.75 4.63 4.41 1xocA1 ASP 375 HB2 -0.01 0.13 0.19 -0.04 2.71 2.98 1xocA1 ASP 375 HB3 -0.02 -0.02 -0.01 -0.04 2.70 2.61 1xocA1 ILE 376 H -0.00 0.55 -0.10 -0.55 8.25 8.15 1xocA1 ILE 376 HA -0.00 0.01 0.48 -0.75 4.18 3.91 1xocA1 ILE 376 HB 0.00 0.07 0.13 -0.04 1.89 2.05 1xocA1 ILE 376 HG12 0.02 -0.03 -0.03 -0.04 1.49 1.40 1xocA1 ILE 376 HG13 0.01 0.18 0.04 -0.04 1.21 1.40 1xocA1 ILE 376 HG23 0.01 -0.01 -0.19 -0.04 0.93 0.70 1xocA1 ILE 376 HD13 0.17 -0.03 -0.16 -0.04 0.88 0.82 1xocA1 ALA 377 H -0.01 0.53 -0.30 -0.55 8.40 8.07 1xocA1 ALA 377 HA -0.00 0.02 0.34 -0.75 4.34 3.95 1xocA1 ALA 377 HB3 -0.01 0.03 0.04 -0.04 1.41 1.43 1xocA1 VAL 378 H -0.01 0.38 -0.22 -0.55 8.24 7.84 1xocA1 VAL 378 HA -0.01 0.05 0.47 -0.75 4.13 3.89 1xocA1 VAL 378 HB -0.01 0.10 0.17 -0.04 2.12 2.34 1xocA1 VAL 378 HG13 -0.01 -0.01 -0.04 -0.04 0.97 0.87 1xocA1 VAL 378 HG23 -0.01 0.04 0.03 -0.04 0.95 0.98 1xocA1 VAL 379 H -0.00 0.54 -0.12 -0.55 8.24 8.11 1xocA1 VAL 379 HA -0.01 0.02 0.39 -0.75 4.13 3.77 1xocA1 VAL 379 HB -0.01 0.09 0.17 -0.04 2.12 2.34 1xocA1 VAL 379 HG13 -0.02 -0.02 -0.10 -0.04 0.97 0.79 1xocA1 VAL 379 HG23 -0.02 0.03 0.01 -0.04 0.95 0.93 1xocA1 VAL 380 H 0.01 0.67 -0.10 -0.55 8.24 8.28 1xocA1 VAL 380 HA 0.05 -0.00 0.46 -0.75 4.13 3.89 1xocA1 VAL 380 HB 0.05 0.08 0.07 -0.04 2.12 2.28 1xocA1 VAL 380 HG13 0.18 -0.00 -0.18 -0.04 0.97 0.93 1xocA1 VAL 380 HG23 0.04 0.04 -0.04 -0.04 0.95 0.95 1xocA1 GLN 381 H 0.01 0.53 -0.22 -0.55 8.47 8.25 1xocA1 GLN 381 HA -0.02 -0.00 0.44 -0.75 4.36 4.02 1xocA1 GLN 381 HB2 -0.03 -0.01 0.09 -0.04 2.15 2.16 1xocA1 GLN 381 HB3 -0.01 0.12 0.20 -0.04 2.02 2.29 1xocA1 GLN 381 HG2 -0.02 -0.02 -0.19 -0.04 2.40 2.12 1xocA1 GLN 381 HG3 -0.05 0.08 0.14 -0.04 2.39 2.53 1xocA1 GLN 381 HE21 -0.02 -0.15 0.09 -0.04 6.97 6.85 1xocA1 GLN 381 HE22 -0.04 0.63 0.22 -0.04 7.69 8.45 1xocA1 GLU 382 H 0.00 0.45 -0.21 -0.55 8.60 8.30 1xocA1 GLU 382 HA -0.00 0.04 0.52 -0.75 4.29 4.10 1xocA1 GLU 382 HB2 -0.00 0.05 0.18 -0.04 2.09 2.28 1xocA1 GLU 382 HB3 0.00 -0.05 0.04 -0.04 1.99 1.93 1xocA1 GLU 382 HG2 -0.00 -0.03 0.03 -0.04 2.34 2.30 1xocA1 GLU 382 HG3 -0.01 0.09 0.06 -0.04 2.34 2.44 1xocA1 GLN 383 H 0.01 0.64 0.04 -0.55 8.47 8.61 1xocA1 GLN 383 HA 0.03 -0.01 0.50 -0.75 4.36 4.13 1xocA1 GLN 383 HB2 0.03 0.04 0.16 -0.04 2.15 2.34 1xocA1 GLN 383 HB3 0.04 0.13 0.12 -0.04 2.02 2.27 1xocA1 GLN 383 HG2 -0.02 -0.04 0.08 -0.04 2.40 2.37 1xocA1 GLN 383 HG3 -0.02 0.11 0.11 -0.04 2.39 2.55 1xocA1 GLN 383 HE21 -0.13 -0.01 0.03 -0.04 6.97 6.82 1xocA1 GLN 383 HE22 -0.08 0.02 0.01 -0.04 7.69 7.60 1xocA1 LEU 384 H 0.03 0.66 -0.09 -0.55 8.37 8.42 1xocA1 LEU 384 HA 0.00 0.05 0.51 -0.75 4.35 4.16 1xocA1 LEU 384 HB2 0.03 0.11 0.02 -0.04 1.64 1.76 1xocA1 LEU 384 HB3 -0.02 -0.07 -0.03 -0.04 1.64 1.48 1xocA1 LEU 384 HG 0.11 0.06 -0.00 -0.04 1.64 1.77 1xocA1 LEU 384 HD13 0.30 -0.02 -0.16 -0.04 0.93 1.01 1xocA1 LEU 384 HD23 0.03 0.01 -0.11 -0.04 0.89 0.78 1xocA1 LYS 385 H -0.00 0.36 -0.28 -0.55 8.42 7.94 1xocA1 LYS 385 HA -0.02 0.14 0.52 -0.75 4.32 4.20 1xocA1 LYS 385 HB2 -0.01 0.17 0.26 -0.04 1.87 2.25 1xocA1 LYS 385 HB3 -0.00 0.11 0.19 -0.04 1.79 2.05 1xocA1 LYS 385 HG2 -0.00 -0.04 -0.07 -0.04 1.46 1.31 1xocA1 LYS 385 HG3 -0.01 -0.02 0.07 -0.04 1.46 1.46 1xocA1 LYS 385 HD2 -0.01 0.01 0.04 -0.04 1.69 1.69 1xocA1 LYS 385 HD3 -0.00 -0.02 0.03 -0.04 1.68 1.64 1xocA1 LYS 385 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.94 1xocA1 LYS 385 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.94 1xocA1 LYS 386 H 0.01 0.35 -0.28 -0.55 8.42 7.95 1xocA1 LYS 386 HA 0.01 0.00 0.36 -0.75 4.32 3.94 1xocA1 LYS 386 HB2 0.04 0.25 0.12 -0.04 1.87 2.24 1xocA1 LYS 386 HB3 0.03 -0.10 0.09 -0.04 1.79 1.77 1xocA1 LYS 386 HG2 0.02 -0.07 0.08 -0.04 1.46 1.45 1xocA1 LYS 386 HG3 0.02 0.24 0.16 -0.04 1.46 1.84 1xocA1 LYS 386 HD2 0.07 0.06 0.11 -0.04 1.69 1.89 1xocA1 LYS 386 HD3 0.06 -0.08 0.05 -0.04 1.68 1.67 1xocA1 LYS 386 HE2 0.03 -0.05 0.01 -0.04 2.99 2.94 1xocA1 LYS 386 HE3 0.02 0.07 -0.05 -0.04 2.99 2.99 1xocA1 ILE 387 H -0.02 0.35 -0.42 -0.55 8.25 7.61 1xocA1 ILE 387 HA -0.01 0.16 0.94 -0.75 4.18 4.51 1xocA1 ILE 387 HB -0.04 -0.05 0.14 -0.04 1.89 1.90 1xocA1 ILE 387 HG12 -0.04 0.07 0.08 -0.04 1.49 1.55 1xocA1 ILE 387 HG13 -0.13 0.02 -0.13 -0.04 1.21 0.93 1xocA1 ILE 387 HG23 0.01 -0.01 -0.06 -0.04 0.93 0.83 1xocA1 ILE 387 HD13 -0.09 -0.02 -0.08 -0.04 0.88 0.65 1xocA1 GLY 388 H -0.02 0.57 -0.12 -0.55 8.43 8.31 1xocA1 GLY 388 HA2 -0.00 0.29 0.47 -0.51 4.01 4.26 1xocA1 GLY 388 HA3 -0.00 -0.09 0.46 -0.51 4.01 3.86 1xocA1 ILE 389 H -0.08 0.53 0.02 -0.55 8.25 8.16 1xocA1 ILE 389 HA -0.11 0.20 0.97 -0.75 4.18 4.48 1xocA1 ILE 389 HB -0.17 0.03 -0.02 -0.04 1.89 1.69 1xocA1 ILE 389 HG12 -1.11 0.00 -0.09 -0.04 1.49 0.25 1xocA1 ILE 389 HG13 -0.42 0.05 -0.38 -0.04 1.21 0.41 1xocA1 ILE 389 HG23 -0.01 -0.02 -0.33 -0.04 0.93 0.53 1xocA1 ILE 389 HD13 -0.83 -0.01 -0.12 -0.04 0.88 -0.12 1xocA1 GLU 390 H 0.04 0.69 0.28 -0.55 8.60 9.06 1xocA1 GLU 390 HA -0.05 0.10 0.66 -0.75 4.29 4.26 1xocA1 GLU 390 HB2 0.01 0.01 -0.03 -0.04 2.09 2.05 1xocA1 GLU 390 HB3 0.03 0.01 0.18 -0.04 1.99 2.18 1xocA1 GLU 390 HG2 -0.03 -0.06 -0.31 -0.04 2.34 1.89 1xocA1 GLU 390 HG3 -0.02 0.03 -0.08 -0.04 2.34 2.23 1xocA1 VAL 391 H -0.12 0.26 0.18 -0.55 8.24 8.01 1xocA1 VAL 391 HA -0.49 0.35 1.06 -0.75 4.13 4.31 1xocA1 VAL 391 HB -1.02 0.03 -0.10 -0.04 2.12 0.99 1xocA1 VAL 391 HG13 -0.11 0.01 -0.19 -0.04 0.97 0.64 1xocA1 VAL 391 HG23 -0.14 -0.02 -0.21 -0.04 0.95 0.54 1xocA1 LYS 392 H -0.16 0.63 0.34 -0.55 8.42 8.67 1xocA1 LYS 392 HA -0.04 0.11 0.81 -0.75 4.32 4.44 1xocA1 LYS 392 HB2 -0.02 0.01 0.02 -0.04 1.87 1.84 1xocA1 LYS 392 HB3 -0.01 -0.07 0.06 -0.04 1.79 1.73 1xocA1 LYS 392 HG2 0.00 0.12 -0.24 -0.04 1.46 1.30 1xocA1 LYS 392 HG3 -0.01 -0.01 0.06 -0.04 1.46 1.46 1xocA1 LYS 392 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.63 1xocA1 LYS 392 HD3 0.01 -0.00 -0.05 -0.04 1.68 1.60 1xocA1 LYS 392 HE2 0.03 0.00 -0.06 -0.04 2.99 2.92 1xocA1 LYS 392 HE3 0.03 -0.06 -0.10 -0.04 2.99 2.81 1xocA1 THR 393 H -0.02 0.14 0.13 -0.55 8.28 7.98 1xocA1 THR 393 HA 0.00 0.30 0.94 -0.75 4.39 4.87 1xocA1 THR 393 HB -0.00 -0.01 0.03 -0.04 4.32 4.29 1xocA1 THR 393 HG23 -0.01 0.00 -0.20 -0.04 1.22 0.97 1xocA1 GLN 394 H 0.02 0.61 0.28 -0.55 8.47 8.83 1xocA1 GLN 394 HA 0.01 0.08 0.65 -0.75 4.36 4.35 1xocA1 GLN 394 HB2 0.03 0.06 -0.28 -0.04 2.15 1.92 1xocA1 GLN 394 HB3 0.03 -0.04 -0.06 -0.04 2.02 1.92 1xocA1 GLN 394 HG2 0.02 0.04 -0.19 -0.04 2.40 2.23 1xocA1 GLN 394 HG3 0.02 0.02 0.04 -0.04 2.39 2.43 1xocA1 GLN 394 HE21 0.03 0.03 -0.05 -0.04 6.97 6.93 1xocA1 GLN 394 HE22 0.02 -0.00 -0.07 -0.04 7.69 7.60 1xocA1 ILE 395 H 0.01 0.21 0.15 -0.55 8.25 8.06 1xocA1 ILE 395 HA 0.01 0.21 0.83 -0.75 4.18 4.48 1xocA1 ILE 395 HB 0.02 0.03 0.13 -0.04 1.89 2.03 1xocA1 ILE 395 HG12 0.01 0.00 -0.12 -0.04 1.49 1.34 1xocA1 ILE 395 HG13 0.01 0.00 -0.19 -0.04 1.21 0.99 1xocA1 ILE 395 HG23 0.03 0.00 -0.16 -0.04 0.93 0.75 1xocA1 ILE 395 HD13 0.01 -0.00 -0.03 -0.04 0.88 0.81 1xocA1 VAL 396 H 0.03 0.63 0.43 -0.55 8.24 8.78 1xocA1 VAL 396 HA 0.02 0.17 0.95 -0.75 4.13 4.52 1xocA1 VAL 396 HB 0.01 0.06 0.06 -0.04 2.12 2.21 1xocA1 VAL 396 HG13 0.00 0.03 -0.23 -0.04 0.97 0.74 1xocA1 VAL 396 HG23 -0.02 -0.02 -0.12 -0.04 0.95 0.75 1xocA1 GLU 397 H 0.03 0.21 0.19 -0.55 8.60 8.49 1xocA1 GLU 397 HA 0.11 0.08 0.54 -0.75 4.29 4.27 1xocA1 GLU 397 HB2 0.05 0.11 0.19 -0.04 2.09 2.41 1xocA1 GLU 397 HB3 0.04 -0.02 0.16 -0.04 1.99 2.14 1xocA1 GLU 397 HG2 0.13 -0.00 0.18 -0.04 2.34 2.60 1xocA1 GLU 397 HG3 0.08 0.13 0.08 -0.04 2.34 2.59 1xocA1 TRP 398 H 0.30 0.22 0.30 -0.55 7.97 8.24 1xocA1 TRP 398 HA -0.02 0.09 0.32 -0.75 4.62 4.25 1xocA1 TRP 398 HB2 0.02 0.14 0.25 -0.04 3.23 3.60 1xocA1 TRP 398 HB3 0.04 -0.11 0.30 -0.04 3.23 3.42 1xocA1 TRP 398 HD1 0.07 0.31 -0.15 -0.04 7.22 7.41 1xocA1 TRP 398 HE1 0.05 -0.19 -0.11 -0.04 10.20 9.92 1xocA1 TRP 398 HE3 -0.05 -0.00 0.06 -0.04 7.59 7.55 1xocA1 TRP 398 HZ2 -0.00 -0.16 0.05 -0.04 7.44 7.29 1xocA1 TRP 398 HZ3 -0.13 0.03 0.03 -0.04 7.13 7.02 1xocA1 TRP 398 HH2 -0.11 0.09 0.04 -0.04 7.19 7.17 1xocA1 SER 399 H 0.17 0.10 0.01 -0.55 8.46 8.20 1xocA1 SER 399 HA -0.27 0.04 0.32 -0.75 4.49 3.83 1xocA1 SER 399 HB2 0.03 0.06 0.00 -0.04 3.95 3.99 1xocA1 SER 399 HB3 0.15 0.13 0.05 -0.04 3.93 4.22 1xocA1 ALA 400 H -0.03 0.04 -0.27 -0.55 8.40 7.60 1xocA1 ALA 400 HA -0.09 0.12 0.54 -0.75 4.34 4.16 1xocA1 ALA 400 HB3 -0.03 0.03 0.05 -0.04 1.41 1.42 1xocA1 LEU 401 H -0.14 0.51 -0.13 -0.55 8.37 8.07 1xocA1 LEU 401 HA -0.15 0.09 0.43 -0.75 4.35 3.97 1xocA1 LEU 401 HB2 -0.08 0.00 -0.09 -0.04 1.64 1.43 1xocA1 LEU 401 HB3 -0.28 0.03 0.04 -0.04 1.64 1.39 1xocA1 LEU 401 HG -0.29 0.02 -0.20 -0.04 1.64 1.12 1xocA1 LEU 401 HD13 -0.13 0.01 -0.04 -0.04 0.93 0.72 1xocA1 LEU 401 HD23 -0.05 0.00 -0.23 -0.04 0.89 0.58 1xocA1 VAL 402 H -0.57 0.53 -0.09 -0.55 8.24 7.56 1xocA1 VAL 402 HA -0.51 0.02 0.40 -0.75 4.13 3.28 1xocA1 VAL 402 HB -0.48 0.14 0.13 -0.04 2.12 1.86 1xocA1 VAL 402 HG13 -0.24 -0.01 -0.12 -0.04 0.97 0.56 1xocA1 VAL 402 HG23 -1.33 0.00 0.01 -0.04 0.95 -0.41 1xocA1 GLU 403 H -0.23 0.34 -0.27 -0.55 8.60 7.90 1xocA1 GLU 403 HA -0.16 0.07 0.45 -0.75 4.29 3.89 1xocA1 GLU 403 HB2 -0.12 -0.04 0.12 -0.04 2.09 2.01 1xocA1 GLU 403 HB3 -0.12 0.08 0.18 -0.04 1.99 2.08 1xocA1 GLU 403 HG2 -0.10 0.04 -0.18 -0.04 2.34 2.06 1xocA1 GLU 403 HG3 -0.10 0.03 0.03 -0.04 2.34 2.26 1xocA1 GLN 404 H -0.16 0.38 -0.19 -0.55 8.47 7.95 1xocA1 GLN 404 HA -0.07 0.03 0.39 -0.75 4.36 3.95 1xocA1 GLN 404 HB2 -0.11 0.02 0.18 -0.04 2.15 2.21 1xocA1 GLN 404 HB3 0.01 0.09 -0.03 -0.04 2.02 2.04 1xocA1 GLN 404 HG2 -0.01 -0.01 0.04 -0.04 2.40 2.37 1xocA1 GLN 404 HG3 -0.06 0.03 0.04 -0.04 2.39 2.36 1xocA1 GLN 404 HE21 -0.01 -0.10 -0.08 -0.04 6.97 6.74 1xocA1 GLN 404 HE22 -0.03 0.00 -0.05 -0.04 7.69 7.57 1xocA1 MET 405 H -0.28 0.42 -0.19 -0.55 8.47 7.88 1xocA1 MET 405 HA 0.05 -0.00 0.25 -0.75 4.52 4.07 1xocA1 MET 405 HB2 -0.61 -0.05 -0.02 -0.04 2.15 1.43 1xocA1 MET 405 HB3 -0.51 -0.05 -0.02 -0.04 2.03 1.42 1xocA1 MET 405 HG2 -0.50 0.15 0.13 -0.04 2.63 2.37 1xocA1 MET 405 HG3 -1.09 0.05 -0.19 -0.04 2.56 1.29 1xocA1 MET 405 HE3 -0.45 0.02 -0.19 -0.04 2.10 1.44 1xocA1 ASN 406 H -0.35 0.24 -0.33 -0.55 8.53 7.55 1xocA1 ASN 406 HA -0.33 0.07 0.34 -0.75 4.76 4.09 1xocA1 ASN 406 HB2 -0.21 0.06 0.13 -0.04 2.88 2.82 1xocA1 ASN 406 HB3 -0.13 0.19 0.04 -0.04 2.79 2.86 1xocA1 ASN 406 HD21 -0.05 -0.19 -0.01 -0.04 7.03 6.75 1xocA1 ASN 406 HD22 -0.25 0.60 0.12 -0.04 7.74 8.17 1xocA1 PRO 407 HA -1.81 -0.02 0.56 -0.51 4.44 2.66 1xocA1 PRO 407 HB2 -0.09 -0.02 -0.01 -0.04 2.28 2.12 1xocA1 PRO 407 HB3 -0.04 0.23 0.16 -0.04 2.02 2.32 1xocA1 PRO 407 HG2 0.19 -0.06 -0.13 -0.04 2.03 1.99 1xocA1 PRO 407 HG3 0.49 0.20 -0.03 -0.04 2.03 2.65 1xocA1 PRO 407 HD2 0.14 0.00 0.17 -0.04 3.68 3.95 1xocA1 PRO 407 HD3 0.41 0.16 0.17 -0.04 3.65 4.35 1xocA1 PRO 408 HA -0.96 0.10 0.34 -0.51 4.44 3.41 1xocA1 PRO 408 HB2 -0.03 -0.00 0.17 -0.04 2.28 2.38 1xocA1 PRO 408 HB3 -0.06 0.02 0.11 -0.04 2.02 2.05 1xocA1 PRO 408 HG2 -0.11 0.01 -0.06 -0.04 2.03 1.83 1xocA1 PRO 408 HG3 -0.07 -0.02 0.06 -0.04 2.03 1.95 1xocA1 PRO 408 HD2 -0.18 0.09 0.22 -0.04 3.68 3.77 1xocA1 PRO 408 HD3 -0.14 0.09 0.18 -0.04 3.65 3.74 1xocA1 ASN 409 H -0.69 0.56 0.16 -0.55 8.53 8.01 1xocA1 ASN 409 HA -0.04 0.06 0.55 -0.75 4.76 4.58 1xocA1 ASN 409 HB2 -0.18 0.30 0.16 -0.04 2.88 3.13 1xocA1 ASN 409 HB3 -0.04 -0.14 0.05 -0.04 2.79 2.61 1xocA1 ASN 409 HD21 -0.11 -0.14 -0.07 -0.04 7.03 6.66 1xocA1 ASN 409 HD22 -0.15 0.51 -0.01 -0.04 7.74 8.05 1xocA1 TRP 410 H -0.38 0.39 -0.14 -0.55 7.97 7.30 1xocA1 TRP 410 HA 0.34 0.14 0.30 -0.75 4.62 4.65 1xocA1 TRP 410 HB2 0.13 0.07 0.00 -0.04 3.23 3.39 1xocA1 TRP 410 HB3 0.16 -0.03 0.21 -0.04 3.23 3.53 1xocA1 TRP 410 HD1 0.57 0.09 0.12 -0.04 7.22 7.97 1xocA1 TRP 410 HE1 0.32 0.07 -0.07 -0.04 10.20 10.48 1xocA1 TRP 410 HE3 0.24 0.12 -0.42 -0.04 7.59 7.49 1xocA1 TRP 410 HZ2 0.09 0.27 0.05 -0.04 7.44 7.82 1xocA1 TRP 410 HZ3 0.27 0.01 -0.07 -0.04 7.13 7.30 1xocA1 TRP 410 HH2 0.19 -0.01 0.03 -0.04 7.19 7.36 1xocA1 ASP 411 H 0.21 0.72 -0.17 -0.55 8.40 8.61 1xocA1 ASP 411 HA 0.12 0.11 0.24 -0.75 4.63 4.35 1xocA1 ASP 411 HB2 0.07 0.06 -0.05 -0.04 2.71 2.74 1xocA1 ASP 411 HB3 0.07 -0.05 0.14 -0.04 2.70 2.82 1xocA1 PHE 412 H -0.02 0.72 0.16 -0.55 8.34 8.64 1xocA1 PHE 412 HA 0.08 -0.01 0.41 -0.75 4.62 4.34 1xocA1 PHE 412 HB2 0.05 -0.03 -0.04 -0.04 3.15 3.09 1xocA1 PHE 412 HB3 0.03 0.07 -0.23 -0.04 3.06 2.88 1xocA1 PHE 412 HD2 0.08 -0.09 -0.63 -0.04 7.28 6.60 1xocA1 PHE 412 HE2 0.22 0.10 -0.19 -0.04 7.38 7.47 1xocA1 PHE 412 HZ 0.34 -0.03 -0.39 -0.04 7.32 7.21 1xocA1 ASP 413 H 0.25 0.13 0.22 -0.55 8.40 8.45 1xocA1 ASP 413 HA 0.11 0.15 0.88 -0.75 4.63 5.01 1xocA1 ASP 413 HB2 0.44 0.27 0.34 -0.04 2.71 3.72 1xocA1 ASP 413 HB3 0.42 -0.01 0.11 -0.04 2.70 3.19 1xocA1 ALA 414 H 0.36 0.31 0.37 -0.55 8.40 8.90 1xocA1 ALA 414 HA 0.18 0.40 0.84 -0.75 4.34 5.01 1xocA1 ALA 414 HB3 -0.03 -0.01 -0.08 -0.04 1.41 1.26 1xocA1 MET 415 H -0.18 0.44 0.30 -0.55 8.47 8.48 1xocA1 MET 415 HA -0.11 0.20 0.86 -0.75 4.52 4.73 1xocA1 MET 415 HB2 -0.28 0.04 -0.00 -0.04 2.15 1.86 1xocA1 MET 415 HB3 -0.29 0.02 -0.16 -0.04 2.03 1.56 1xocA1 MET 415 HG2 -0.45 0.04 -0.04 -0.04 2.63 2.14 1xocA1 MET 415 HG3 -0.47 -0.09 -0.24 -0.04 2.56 1.72 1xocA1 MET 415 HE3 -0.35 0.01 -0.14 -0.04 2.10 1.57 1xocA1 VAL 416 H -0.18 0.59 0.33 -0.55 8.24 8.43 1xocA1 VAL 416 HA -0.38 0.29 1.03 -0.75 4.13 4.32 1xocA1 VAL 416 HB -0.13 -0.08 0.19 -0.04 2.12 2.06 1xocA1 VAL 416 HG13 -0.14 -0.01 -0.08 -0.04 0.97 0.70 1xocA1 VAL 416 HG23 -0.12 0.01 -0.08 -0.04 0.95 0.72 1xocA1 MET 417 H -0.72 0.66 0.41 -0.55 8.47 8.28 1xocA1 MET 417 HA -0.31 0.03 0.84 -0.75 4.52 4.33 1xocA1 MET 417 HB2 -0.53 0.01 -0.46 -0.04 2.15 1.13 1xocA1 MET 417 HB3 -1.22 0.03 -0.13 -0.04 2.03 0.68 1xocA1 MET 417 HG2 -0.42 0.04 -0.08 -0.04 2.63 2.13 1xocA1 MET 417 HG3 -0.53 0.13 -0.03 -0.04 2.56 2.08 1xocA1 MET 417 HE3 -0.12 0.01 -0.01 -0.04 2.10 1.94 1xocA1 GLY 418 H -0.24 0.15 0.20 -0.55 8.43 8.00 1xocA1 GLY 418 HA2 -0.15 0.27 0.91 -0.51 4.01 4.52 1xocA1 GLY 418 HA3 -0.13 -0.01 0.38 -0.51 4.01 3.74 1xocA1 TRP 419 H -0.03 0.53 0.28 -0.55 7.97 8.20 1xocA1 TRP 419 HA 0.03 0.16 0.85 -0.75 4.62 4.90 1xocA1 TRP 419 HB2 -0.53 -0.04 0.07 -0.04 3.23 2.68 1xocA1 TRP 419 HB3 -0.12 0.03 -0.20 -0.04 3.23 2.89 1xocA1 TRP 419 HD1 -0.32 -0.01 -0.15 -0.04 7.22 6.70 1xocA1 TRP 419 HE1 -0.04 0.02 -0.12 -0.04 10.20 10.02 1xocA1 TRP 419 HE3 0.05 -0.01 0.07 -0.04 7.59 7.65 1xocA1 TRP 419 HZ2 -0.12 0.12 0.04 -0.04 7.44 7.45 1xocA1 TRP 419 HZ3 0.08 0.05 0.05 -0.04 7.13 7.27 1xocA1 TRP 419 HH2 -0.13 0.05 0.05 -0.04 7.19 7.13 1xocA1 SER 420 H 0.29 0.14 0.07 -0.55 8.46 8.42 1xocA1 SER 420 HA 0.12 0.22 0.79 -0.75 4.49 4.87 1xocA1 SER 420 HB2 0.12 -0.07 0.12 -0.04 3.95 4.08 1xocA1 SER 420 HB3 0.18 -0.07 0.18 -0.04 3.93 4.18 1xocA1 LEU 421 H 0.09 0.62 0.11 -0.55 8.37 8.65 1xocA1 LEU 421 HA 0.02 -0.01 0.08 -0.75 4.35 3.69 1xocA1 LEU 421 HB2 0.06 0.02 -0.15 -0.04 1.64 1.53 1xocA1 LEU 421 HB3 0.03 0.05 -0.06 -0.04 1.64 1.62 1xocA1 LEU 421 HG 0.08 0.02 -0.18 -0.04 1.64 1.51 1xocA1 LEU 421 HD13 0.26 -0.03 -0.28 -0.04 0.93 0.84 1xocA1 LEU 421 HD23 0.03 0.00 -0.16 -0.04 0.89 0.72 1xocA1 SER 422 H -0.04 0.06 0.09 -0.55 8.46 8.02 1xocA1 SER 422 HA 0.03 0.09 0.60 -0.75 4.49 4.45 1xocA1 SER 422 HB2 -0.01 0.01 0.12 -0.04 3.95 4.03 1xocA1 SER 422 HB3 -0.00 0.06 0.04 -0.04 3.93 3.98 1xocA1 THR 423 H 0.05 0.14 0.11 -0.55 8.28 8.03 1xocA1 THR 423 HA 0.03 0.12 0.41 -0.75 4.39 4.19 1xocA1 THR 423 HB 0.08 0.04 0.05 -0.04 4.32 4.44 1xocA1 THR 423 HG23 0.06 0.00 -0.03 -0.04 1.22 1.21 1xocA1 PHE 424 H 0.17 0.03 -0.25 -0.55 8.34 7.73 1xocA1 PHE 424 HA 0.10 0.23 0.76 -0.75 4.62 4.96 1xocA1 PHE 424 HB2 0.05 0.07 -0.12 -0.04 3.15 3.11 1xocA1 PHE 424 HB3 0.00 -0.08 -0.07 -0.04 3.06 2.87 1xocA1 PHE 424 HD2 0.13 -0.01 -0.17 -0.04 7.28 7.18 1xocA1 PHE 424 HE2 0.08 -0.04 -0.13 -0.04 7.38 7.25 1xocA1 PHE 424 HZ -0.13 0.03 -0.07 -0.04 7.32 7.11 1xocA1 PRO 425 HA -0.26 0.06 0.22 -0.51 4.44 3.95 1xocA1 PRO 425 HB2 -0.58 0.03 -0.04 -0.04 2.28 1.64 1xocA1 PRO 425 HB3 -0.52 0.01 -0.04 -0.04 2.02 1.44 1xocA1 PRO 425 HG2 -1.09 0.04 0.09 -0.04 2.03 1.03 1xocA1 PRO 425 HG3 -1.88 -0.06 0.02 -0.04 2.03 0.08 1xocA1 PRO 425 HD2 -0.71 0.08 0.09 -0.04 3.68 3.10 1xocA1 PRO 425 HD3 -0.44 0.28 0.09 -0.04 3.65 3.53 1xocA1 ASP 426 H -0.11 0.28 0.11 -0.55 8.40 8.14 1xocA1 ASP 426 HA -0.06 0.08 0.48 -0.75 4.63 4.38 1xocA1 ASP 426 HB2 0.11 0.17 -0.18 -0.04 2.71 2.77 1xocA1 ASP 426 HB3 0.16 0.01 -0.01 -0.04 2.70 2.82 1xocA1 GLN 427 H 0.26 0.24 0.06 -0.55 8.47 8.49 1xocA1 GLN 427 HA 0.13 0.16 0.42 -0.75 4.36 4.32 1xocA1 GLN 427 HB2 0.34 0.01 -0.04 -0.04 2.15 2.41 1xocA1 GLN 427 HB3 0.49 0.02 0.04 -0.04 2.02 2.53 1xocA1 GLN 427 HG2 0.26 -0.02 -0.05 -0.04 2.40 2.55 1xocA1 GLN 427 HG3 0.31 0.05 -0.07 -0.04 2.39 2.64 1xocA1 GLN 427 HE21 0.37 0.10 0.00 -0.04 6.97 7.40 1xocA1 GLN 427 HE22 0.65 -0.08 -0.00 -0.04 7.69 8.22 1xocA1 TYR 428 H 0.32 0.13 -0.32 -0.55 8.29 7.87 1xocA1 TYR 428 HA 0.16 0.01 0.34 -0.75 4.56 4.32 1xocA1 TYR 428 HB2 0.11 0.07 -0.00 -0.04 3.06 3.19 1xocA1 TYR 428 HB3 0.08 0.02 -0.03 -0.04 2.98 3.01 1xocA1 TYR 428 HD2 -0.02 -0.01 -0.28 -0.04 7.15 6.79 1xocA1 TYR 428 HE2 -0.40 0.02 -0.10 -0.04 6.85 6.34 1xocA1 ASP 429 H 0.14 0.22 -0.28 -0.55 8.40 7.93 1xocA1 ASP 429 HA 0.07 0.04 0.21 -0.75 4.63 4.20 1xocA1 ASP 429 HB2 -0.09 0.05 0.02 -0.04 2.71 2.65 1xocA1 ASP 429 HB3 -0.09 0.05 -0.02 -0.04 2.70 2.60 1xocA1 ILE 430 H -0.17 0.14 -0.46 -0.55 8.25 7.21 1xocA1 ILE 430 HA -0.37 0.19 0.54 -0.75 4.18 3.78 1xocA1 ILE 430 HB -0.67 -0.00 0.02 -0.04 1.89 1.20 1xocA1 ILE 430 HG12 -1.19 0.10 -0.09 -0.04 1.49 0.27 1xocA1 ILE 430 HG13 -0.62 -0.13 -0.20 -0.04 1.21 0.22 1xocA1 ILE 430 HG23 -1.05 0.02 -0.14 -0.04 0.93 -0.28 1xocA1 ILE 430 HD13 -1.29 -0.00 -0.07 -0.04 0.88 -0.52 1xocA1 PHE 431 H -0.02 0.34 0.03 -0.55 8.34 8.14 1xocA1 PHE 431 HA 0.10 0.24 0.83 -0.75 4.62 5.04 1xocA1 PHE 431 HB2 0.07 -0.00 -0.06 -0.04 3.15 3.11 1xocA1 PHE 431 HB3 0.22 -0.05 -0.03 -0.04 3.06 3.16 1xocA1 PHE 431 HD2 -0.11 -0.00 -0.06 -0.04 7.28 7.07 1xocA1 PHE 431 HE2 -0.51 0.02 -0.11 -0.04 7.38 6.74 1xocA1 PHE 431 HZ -0.26 -0.00 -0.14 -0.04 7.32 6.88 1xocA1 HIS 432 H 0.00 0.34 0.08 -0.55 8.41 8.29 1xocA1 HIS 432 HA -0.09 0.01 0.62 -0.75 4.63 4.42 1xocA1 HIS 432 HB2 -0.48 -0.06 0.15 -0.04 3.26 2.83 1xocA1 HIS 432 HB3 -0.82 0.09 0.09 -0.04 3.20 2.52 1xocA1 HIS 432 HD2 0.04 0.02 0.10 -0.04 6.97 7.09 1xocA1 HIS 432 HE1 -0.01 0.07 -0.02 -0.04 7.75 7.74 1xocA1 SER 433 H -0.50 0.07 0.18 -0.55 8.46 7.66 1xocA1 SER 433 HA -0.15 0.29 0.34 -0.75 4.49 4.21 1xocA1 SER 433 HB2 -0.17 0.07 0.06 -0.04 3.95 3.87 1xocA1 SER 433 HB3 -0.25 -0.02 0.19 -0.04 3.93 3.80 1xocA1 SER 434 H 0.25 0.02 -0.32 -0.55 8.46 7.87 1xocA1 SER 434 HA 0.00 0.12 0.51 -0.75 4.49 4.37 1xocA1 SER 434 HB2 0.07 0.06 0.04 -0.04 3.95 4.08 1xocA1 SER 434 HB3 0.19 -0.03 0.03 -0.04 3.93 4.09 1xocA1 GLN 435 H -0.07 0.52 -0.50 -0.55 8.47 7.87 1xocA1 GLN 435 HA -0.01 0.11 0.56 -0.75 4.36 4.27 1xocA1 GLN 435 HB2 -0.10 0.22 -0.09 -0.04 2.15 2.14 1xocA1 GLN 435 HB3 -0.05 -0.15 0.15 -0.04 2.02 1.93 1xocA1 GLN 435 HG2 -0.30 -0.10 -0.15 -0.04 2.40 1.81 1xocA1 GLN 435 HG3 -0.14 0.05 -0.04 -0.04 2.39 2.21 1xocA1 GLN 435 HE21 0.13 0.04 -0.20 -0.04 6.97 6.90 1xocA1 GLN 435 HE22 -0.04 -0.08 -0.30 -0.04 7.69 7.23 1xocA1 ILE 436 H -0.16 0.34 -0.37 -0.55 8.25 7.50 1xocA1 ILE 436 HA -0.20 0.20 0.49 -0.75 4.18 3.92 1xocA1 ILE 436 HB -0.54 0.01 0.10 -0.04 1.89 1.42 1xocA1 ILE 436 HG12 -0.41 0.02 0.04 -0.04 1.49 1.10 1xocA1 ILE 436 HG13 -0.25 -0.07 0.02 -0.04 1.21 0.87 1xocA1 ILE 436 HG23 -2.06 0.03 -0.15 -0.04 0.93 -1.30 1xocA1 ILE 436 HD13 -0.36 0.03 -0.14 -0.04 0.88 0.38 1xocA1 LYS 437 H -0.12 0.11 -0.11 -0.55 8.42 7.74 1xocA1 LYS 437 HA 0.13 0.10 0.21 -0.75 4.32 4.00 1xocA1 LYS 437 HB2 -0.04 -0.03 0.07 -0.04 1.87 1.83 1xocA1 LYS 437 HB3 0.04 -0.01 0.05 -0.04 1.79 1.83 1xocA1 LYS 437 HG2 0.15 0.06 -0.18 -0.04 1.46 1.45 1xocA1 LYS 437 HG3 0.17 0.01 0.02 -0.04 1.46 1.62 1xocA1 LYS 437 HD2 0.05 -0.04 -0.01 -0.04 1.69 1.66 1xocA1 LYS 437 HD3 0.07 0.00 -0.04 -0.04 1.68 1.67 1xocA1 LYS 437 HE2 0.09 0.03 -0.03 -0.04 2.99 3.03 1xocA1 LYS 437 HE3 0.12 0.01 -0.01 -0.04 2.99 3.07 1xocA1 LYS 438 H 0.10 -0.02 -0.26 -0.55 8.42 7.68 1xocA1 LYS 438 HA 0.15 0.29 0.91 -0.75 4.32 4.91 1xocA1 LYS 438 HB2 0.10 -0.09 -0.01 -0.04 1.87 1.83 1xocA1 LYS 438 HB3 0.08 0.13 0.14 -0.04 1.79 2.09 1xocA1 LYS 438 HG2 0.09 0.11 -0.19 -0.04 1.46 1.44 1xocA1 LYS 438 HG3 0.10 -0.18 -0.36 -0.04 1.46 0.98 1xocA1 LYS 438 HD2 0.09 -0.06 -0.05 -0.04 1.69 1.62 1xocA1 LYS 438 HD3 0.07 0.09 -0.03 -0.04 1.68 1.77 1xocA1 LYS 438 HE2 0.07 0.02 -0.06 -0.04 2.99 2.99 1xocA1 LYS 438 HE3 0.07 -0.07 -0.05 -0.04 2.99 2.90 1xocA1 GLY 439 H 0.14 0.20 -0.30 -0.55 8.43 7.93 1xocA1 GLY 439 HA2 0.12 0.30 0.96 -0.51 4.01 4.88 1xocA1 GLY 439 HA3 0.06 -0.16 0.44 -0.51 4.01 3.84 1xocA1 LEU 440 H -0.04 0.17 0.24 -0.55 8.37 8.19 1xocA1 LEU 440 HA -0.51 0.19 0.57 -0.75 4.35 3.84 1xocA1 LEU 440 HB2 -0.24 0.15 0.08 -0.04 1.64 1.58 1xocA1 LEU 440 HB3 -0.13 -0.07 0.18 -0.04 1.64 1.57 1xocA1 LEU 440 HG -0.01 -0.00 0.10 -0.04 1.64 1.68 1xocA1 LEU 440 HD13 -0.09 -0.03 -0.02 -0.04 0.93 0.75 1xocA1 LEU 440 HD23 0.21 0.02 -0.10 -0.04 0.89 0.98 1xocA1 ASN 441 H -0.04 0.42 -0.35 -0.55 8.53 8.02 1xocA1 ASN 441 HA -0.01 0.21 0.69 -0.75 4.76 4.89 1xocA1 ASN 441 HB2 -0.07 0.01 -0.28 -0.04 2.88 2.50 1xocA1 ASN 441 HB3 -0.08 -0.07 -0.34 -0.04 2.79 2.26 1xocA1 ASN 441 HD21 0.12 0.32 -0.11 -0.04 7.03 7.32 1xocA1 ASN 441 HD22 -0.03 0.13 -0.53 -0.04 7.74 7.26 1xocA1 TYR 442 H 0.13 0.40 -0.10 -0.55 8.29 8.17 1xocA1 TYR 442 HA 0.71 0.19 0.15 -0.75 4.56 4.86 1xocA1 TYR 442 HB2 0.44 -0.10 -0.05 -0.04 3.06 3.31 1xocA1 TYR 442 HB3 0.65 0.10 0.01 -0.04 2.98 3.69 1xocA1 TYR 442 HD2 0.28 0.01 -0.06 -0.04 7.15 7.33 1xocA1 TYR 442 HE2 0.07 0.01 -0.01 -0.04 6.85 6.89 1xocA1 VAL 443 H 0.47 0.04 -0.34 -0.55 8.24 7.86 1xocA1 VAL 443 HA 0.53 0.20 0.71 -0.75 4.13 4.81 1xocA1 VAL 443 HB 0.42 0.33 0.08 -0.04 2.12 2.91 1xocA1 VAL 443 HG13 0.60 -0.03 -0.26 -0.04 0.97 1.25 1xocA1 VAL 443 HG23 0.42 -0.02 -0.13 -0.04 0.95 1.18 1xocA1 TRP 444 H 0.25 0.41 -0.29 -0.55 7.97 7.78 1xocA1 TRP 444 HA -0.02 0.06 0.22 -0.75 4.62 4.13 1xocA1 TRP 444 HB2 -0.03 -0.00 -0.31 -0.04 3.23 2.85 1xocA1 TRP 444 HB3 -0.07 -0.00 0.08 -0.04 3.23 3.19 1xocA1 TRP 444 HD1 -0.18 0.12 -0.31 -0.04 7.22 6.81 1xocA1 TRP 444 HE1 -2.50 0.08 -0.07 -0.04 10.20 7.67 1xocA1 TRP 444 HE3 -0.15 -0.02 -0.05 -0.04 7.59 7.32 1xocA1 TRP 444 HZ2 -1.76 0.06 -0.09 -0.04 7.44 5.61 1xocA1 TRP 444 HZ3 -0.16 -0.05 -0.04 -0.04 7.13 6.85 1xocA1 TRP 444 HH2 -0.29 -0.02 -0.05 -0.04 7.19 6.79 1xocA1 TYR 445 H 0.30 0.01 -0.21 -0.55 8.29 7.84 1xocA1 TYR 445 HA 0.12 0.17 0.58 -0.75 4.56 4.68 1xocA1 TYR 445 HB2 0.18 0.08 -0.03 -0.04 3.06 3.25 1xocA1 TYR 445 HB3 0.16 -0.03 0.05 -0.04 2.98 3.12 1xocA1 TYR 445 HD2 0.14 0.12 -0.03 -0.04 7.15 7.34 1xocA1 TYR 445 HE2 -0.02 -0.01 -0.09 -0.04 6.85 6.69 1xocA1 LYS 446 H -0.26 0.31 0.15 -0.55 8.42 8.06 1xocA1 LYS 446 HA -0.45 0.06 0.66 -0.75 4.32 3.84 1xocA1 LYS 446 HB2 -0.15 0.09 -0.09 -0.04 1.87 1.67 1xocA1 LYS 446 HB3 -0.11 0.09 0.09 -0.04 1.79 1.82 1xocA1 LYS 446 HG2 -0.15 -0.06 -0.23 -0.04 1.46 0.98 1xocA1 LYS 446 HG3 -0.22 -0.12 -0.17 -0.04 1.46 0.91 1xocA1 LYS 446 HD2 -0.12 0.03 -0.04 -0.04 1.69 1.52 1xocA1 LYS 446 HD3 -0.07 0.07 -0.04 -0.04 1.68 1.60 1xocA1 LYS 446 HE2 -0.09 -0.05 -0.05 -0.04 2.99 2.76 1xocA1 LYS 446 HE3 -0.13 -0.08 -0.06 -0.04 2.99 2.68 1xocA1 ASN 447 H -0.54 0.24 0.04 -0.55 8.53 7.72 1xocA1 ASN 447 HA -0.18 0.23 0.81 -0.75 4.76 4.87 1xocA1 ASN 447 HB2 -0.16 0.21 0.02 -0.04 2.88 2.91 1xocA1 ASN 447 HB3 -0.17 -0.02 0.14 -0.04 2.79 2.70 1xocA1 ASN 447 HD21 0.01 0.03 0.03 -0.04 7.03 7.05 1xocA1 ASN 447 HD22 0.07 0.17 0.02 -0.04 7.74 7.96 1xocA1 ALA 448 H -0.11 0.31 0.08 -0.55 8.40 8.13 1xocA1 ALA 448 HA -0.14 0.05 0.34 -0.75 4.34 3.84 1xocA1 ALA 448 HB3 -0.07 0.05 0.08 -0.04 1.41 1.44 1xocA1 GLU 449 H -0.07 0.11 -0.18 -0.55 8.60 7.92 1xocA1 GLU 449 HA -0.04 0.12 0.53 -0.75 4.29 4.15 1xocA1 GLU 449 HB2 -0.04 0.00 0.07 -0.04 2.09 2.09 1xocA1 GLU 449 HB3 -0.03 0.06 0.03 -0.04 1.99 2.01 1xocA1 GLU 449 HG2 -0.03 0.03 0.01 -0.04 2.34 2.31 1xocA1 GLU 449 HG3 -0.03 -0.05 0.04 -0.04 2.34 2.26 1xocA1 ALA 450 H -0.07 0.09 -0.19 -0.55 8.40 7.69 1xocA1 ALA 450 HA -0.06 0.07 0.44 -0.75 4.34 4.03 1xocA1 ALA 450 HB3 -0.02 0.04 0.06 -0.04 1.41 1.45 1xocA1 ASP 451 H -0.15 0.57 -0.10 -0.55 8.40 8.17 1xocA1 ASP 451 HA -0.23 -0.03 0.41 -0.75 4.63 4.02 1xocA1 ASP 451 HB2 -0.18 0.19 0.20 -0.04 2.71 2.87 1xocA1 ASP 451 HB3 -0.25 0.01 -0.02 -0.04 2.70 2.40 1xocA1 LYS 452 H -0.04 0.47 -0.17 -0.55 8.42 8.13 1xocA1 LYS 452 HA 0.06 0.02 0.41 -0.75 4.32 4.05 1xocA1 LYS 452 HB2 -0.01 0.04 0.15 -0.04 1.87 2.01 1xocA1 LYS 452 HB3 -0.02 0.13 0.15 -0.04 1.79 2.00 1xocA1 LYS 452 HG2 -0.01 0.00 -0.20 -0.04 1.46 1.21 1xocA1 LYS 452 HG3 0.00 -0.04 0.05 -0.04 1.46 1.43 1xocA1 LYS 452 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 1xocA1 LYS 452 HD3 -0.02 0.00 -0.01 -0.04 1.68 1.62 1xocA1 LYS 452 HE2 -0.00 0.00 -0.00 -0.04 2.99 2.95 1xocA1 LYS 452 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 1xocA1 LEU 453 H -0.04 0.44 -0.15 -0.55 8.37 8.08 1xocA1 LEU 453 HA -0.07 0.04 0.48 -0.75 4.35 4.04 1xocA1 LEU 453 HB2 -0.12 0.07 0.14 -0.04 1.64 1.69 1xocA1 LEU 453 HB3 -0.20 -0.02 -0.04 -0.04 1.64 1.34 1xocA1 LEU 453 HG -0.07 0.11 0.06 -0.04 1.64 1.70 1xocA1 LEU 453 HD13 -0.10 -0.03 -0.15 -0.04 0.93 0.61 1xocA1 LEU 453 HD23 -0.09 -0.00 -0.00 -0.04 0.89 0.76 1xocA1 MET 454 H -0.00 0.63 -0.09 -0.55 8.47 8.46 1xocA1 MET 454 HA -0.08 0.01 0.47 -0.75 4.52 4.16 1xocA1 MET 454 HB2 0.28 0.14 0.13 -0.04 2.15 2.66 1xocA1 MET 454 HB3 0.34 -0.13 -0.04 -0.04 2.03 2.17 1xocA1 MET 454 HG2 -0.02 -0.09 -0.05 -0.04 2.63 2.44 1xocA1 MET 454 HG3 -0.03 0.16 0.00 -0.04 2.56 2.66 1xocA1 MET 454 HE3 0.10 0.02 -0.39 -0.04 2.10 1.78 1xocA1 LYS 455 H 0.18 0.60 -0.07 -0.55 8.42 8.58 1xocA1 LYS 455 HA 0.01 0.01 0.50 -0.75 4.32 4.09 1xocA1 LYS 455 HB2 0.20 -0.00 0.11 -0.04 1.87 2.14 1xocA1 LYS 455 HB3 0.08 0.08 0.16 -0.04 1.79 2.07 1xocA1 LYS 455 HG2 -0.07 0.01 -0.15 -0.04 1.46 1.21 1xocA1 LYS 455 HG3 -0.06 -0.03 -0.00 -0.04 1.46 1.33 1xocA1 LYS 455 HD2 0.06 -0.03 -0.03 -0.04 1.69 1.64 1xocA1 LYS 455 HD3 0.02 0.01 -0.03 -0.04 1.68 1.64 1xocA1 LYS 455 HE2 -0.09 0.01 -0.06 -0.04 2.99 2.81 1xocA1 LYS 455 HE3 -0.07 0.01 -0.04 -0.04 2.99 2.84 1xocA1 ASP 456 H 0.02 0.65 -0.06 -0.55 8.40 8.46 1xocA1 ASP 456 HA -0.00 0.03 0.38 -0.75 4.63 4.29 1xocA1 ASP 456 HB2 -0.02 0.08 0.15 -0.04 2.71 2.87 1xocA1 ASP 456 HB3 -0.00 -0.06 0.05 -0.04 2.70 2.64 1xocA1 ALA 457 H -0.01 0.44 -0.34 -0.55 8.40 7.94 1xocA1 ALA 457 HA 0.05 -0.02 0.35 -0.75 4.34 3.96 1xocA1 ALA 457 HB3 -0.09 0.03 0.09 -0.04 1.41 1.40 1xocA1 LYS 458 H 0.09 0.40 -0.44 -0.55 8.42 7.92 1xocA1 LYS 458 HA 0.27 -0.06 0.33 -0.75 4.32 4.11 1xocA1 LYS 458 HB2 0.02 0.21 0.10 -0.04 1.87 2.16 1xocA1 LYS 458 HB3 0.12 -0.03 0.12 -0.04 1.79 1.96 1xocA1 LYS 458 HG2 0.08 -0.16 0.06 -0.04 1.46 1.39 1xocA1 LYS 458 HG3 0.01 0.21 0.15 -0.04 1.46 1.79 1xocA1 LYS 458 HD2 -0.24 0.08 0.06 -0.04 1.69 1.55 1xocA1 LYS 458 HD3 -0.04 -0.03 0.01 -0.04 1.68 1.58 1xocA1 LYS 458 HE2 -0.79 -0.01 -0.05 -0.04 2.99 2.09 1xocA1 LYS 458 HE3 -1.09 0.01 -0.05 -0.04 2.99 1.82 1xocA1 SER 459 H 0.10 0.41 -0.38 -0.55 8.46 8.04 1xocA1 SER 459 HA 0.10 0.12 0.56 -0.75 4.49 4.52 1xocA1 SER 459 HB2 0.06 -0.08 0.13 -0.04 3.95 4.01 1xocA1 SER 459 HB3 0.05 -0.00 0.06 -0.04 3.93 4.00 1xocA1 ILE 460 H 0.20 0.47 -0.29 -0.55 8.25 8.08 1xocA1 ILE 460 HA 0.11 -0.02 0.55 -0.75 4.18 4.08 1xocA1 ILE 460 HB 0.36 0.17 0.15 -0.04 1.89 2.53 1xocA1 ILE 460 HG12 0.09 -0.05 -0.06 -0.04 1.49 1.42 1xocA1 ILE 460 HG13 0.11 0.07 -0.03 -0.04 1.21 1.32 1xocA1 ILE 460 HG23 0.18 -0.01 -0.29 -0.04 0.93 0.77 1xocA1 ILE 460 HD13 0.06 -0.01 -0.05 -0.04 0.88 0.84 1xocA1 SER 461 H 0.08 0.07 0.20 -0.55 8.46 8.27 1xocA1 SER 461 HA 0.06 0.14 0.34 -0.75 4.49 4.28 1xocA1 SER 461 HB2 0.04 0.09 0.14 -0.04 3.95 4.18 1xocA1 SER 461 HB3 0.03 -0.09 0.10 -0.04 3.93 3.93 1xocA1 ASP 462 H 0.05 0.04 0.09 -0.55 8.40 8.04 1xocA1 ASP 462 HA -0.00 0.09 0.49 -0.75 4.63 4.46 1xocA1 ASP 462 HB2 0.02 0.10 0.15 -0.04 2.71 2.94 1xocA1 ASP 462 HB3 0.06 -0.04 0.13 -0.04 2.70 2.80 1xocA1 ARG 463 H -0.06 0.17 0.22 -0.55 8.46 8.24 1xocA1 ARG 463 HA 0.12 0.18 0.42 -0.75 4.34 4.30 1xocA1 ARG 463 HB2 -0.20 -0.03 0.12 -0.04 1.90 1.75 1xocA1 ARG 463 HB3 -0.40 0.06 0.03 -0.04 1.80 1.45 1xocA1 ARG 463 HG2 -0.52 0.07 0.06 -0.04 1.67 1.25 1xocA1 ARG 463 HG3 -0.30 -0.02 0.13 -0.04 1.67 1.44 1xocA1 ARG 463 HD2 -0.60 -0.00 0.05 -0.04 3.22 2.62 1xocA1 ARG 463 HD3 -1.67 0.02 0.02 -0.04 3.22 1.54 1xocA1 LYS 464 H 0.05 0.08 -0.07 -0.55 8.42 7.92 1xocA1 LYS 464 HA 0.14 0.16 0.46 -0.75 4.32 4.33 1xocA1 LYS 464 HB2 0.05 -0.06 0.06 -0.04 1.87 1.88 1xocA1 LYS 464 HB3 0.06 0.07 -0.01 -0.04 1.79 1.87 1xocA1 LYS 464 HG2 0.02 -0.07 0.06 -0.04 1.46 1.43 1xocA1 LYS 464 HG3 0.03 0.05 0.03 -0.04 1.46 1.52 1xocA1 LYS 464 HD2 0.07 0.02 0.02 -0.04 1.69 1.76 1xocA1 LYS 464 HD3 0.09 0.02 -0.03 -0.04 1.68 1.71 1xocA1 LYS 464 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 1xocA1 LYS 464 HE3 0.03 0.01 0.00 -0.04 2.99 2.99 1xocA1 GLN 465 H 0.10 0.04 -0.28 -0.55 8.47 7.79 1xocA1 GLN 465 HA 0.08 0.08 0.43 -0.75 4.36 4.20 1xocA1 GLN 465 HB2 0.11 0.09 0.03 -0.04 2.15 2.33 1xocA1 GLN 465 HB3 0.08 0.04 -0.01 -0.04 2.02 2.09 1xocA1 GLN 465 HG2 0.05 0.05 0.01 -0.04 2.40 2.47 1xocA1 GLN 465 HG3 0.06 -0.10 0.01 -0.04 2.39 2.32 1xocA1 GLN 465 HE21 0.03 0.03 0.03 -0.04 6.97 7.01 1xocA1 GLN 465 HE22 0.03 0.02 0.01 -0.04 7.69 7.71 1xocA1 TYR 466 H 0.29 0.46 -0.25 -0.55 8.29 8.23 1xocA1 TYR 466 HA 0.15 0.03 0.43 -0.75 4.56 4.42 1xocA1 TYR 466 HB2 0.19 0.19 -0.01 -0.04 3.06 3.39 1xocA1 TYR 466 HB3 0.30 0.05 0.14 -0.04 2.98 3.43 1xocA1 TYR 466 HD2 0.20 0.08 -0.03 -0.04 7.15 7.35 1xocA1 TYR 466 HE2 -0.19 0.04 -0.08 -0.04 6.85 6.58 1xocA1 SER 467 H 0.38 0.71 -0.06 -0.55 8.46 8.94 1xocA1 SER 467 HA 0.12 0.03 0.39 -0.75 4.49 4.28 1xocA1 SER 467 HB2 0.22 0.02 0.11 -0.04 3.95 4.27 1xocA1 SER 467 HB3 0.18 -0.00 0.01 -0.04 3.93 4.08 1xocA1 LYS 468 H 0.11 0.39 -0.40 -0.55 8.42 7.97 1xocA1 LYS 468 HA 0.05 0.03 0.42 -0.75 4.32 4.06 1xocA1 LYS 468 HB2 0.06 0.11 0.13 -0.04 1.87 2.13 1xocA1 LYS 468 HB3 0.04 0.05 0.14 -0.04 1.79 1.99 1xocA1 LYS 468 HG2 0.02 -0.03 -0.02 -0.04 1.46 1.39 1xocA1 LYS 468 HG3 0.01 -0.03 -0.06 -0.04 1.46 1.34 1xocA1 LYS 468 HD2 0.04 0.01 0.02 -0.04 1.69 1.71 1xocA1 LYS 468 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.65 1xocA1 LYS 468 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.95 1xocA1 LYS 468 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 1xocA1 GLU 469 H 0.01 0.58 -0.04 -0.55 8.60 8.60 1xocA1 GLU 469 HA -0.07 0.01 0.50 -0.75 4.29 3.97 1xocA1 GLU 469 HB2 -0.07 0.16 0.17 -0.04 2.09 2.31 1xocA1 GLU 469 HB3 -0.14 -0.06 0.02 -0.04 1.99 1.77 1xocA1 GLU 469 HG2 -0.01 -0.01 0.04 -0.04 2.34 2.33 1xocA1 GLU 469 HG3 -0.01 -0.00 0.01 -0.04 2.34 2.29 1xocA1 TYR 470 H -0.05 0.52 -0.30 -0.55 8.29 7.91 1xocA1 TYR 470 HA -0.38 -0.06 0.52 -0.75 4.56 3.88 1xocA1 TYR 470 HB2 -0.39 0.21 0.12 -0.04 3.06 2.95 1xocA1 TYR 470 HB3 -0.56 0.04 -0.03 -0.04 2.98 2.39 1xocA1 TYR 470 HD2 -1.13 0.07 -0.01 -0.04 7.15 6.04 1xocA1 TYR 470 HE2 -0.31 -0.00 -0.03 -0.04 6.85 6.46 1xocA1 GLU 471 H -0.03 0.46 -0.36 -0.55 8.60 8.13 1xocA1 GLU 471 HA 0.13 0.02 0.45 -0.75 4.29 4.13 1xocA1 GLU 471 HB2 -0.01 0.19 0.14 -0.04 2.09 2.37 1xocA1 GLU 471 HB3 0.02 -0.07 -0.00 -0.04 1.99 1.89 1xocA1 GLU 471 HG2 0.06 -0.09 0.01 -0.04 2.34 2.27 1xocA1 GLU 471 HG3 0.05 0.24 0.12 -0.04 2.34 2.71 1xocA1 GLN 472 H -0.10 0.35 -0.26 -0.55 8.47 7.91 1xocA1 GLN 472 HA -0.05 0.05 0.45 -0.75 4.36 4.05 1xocA1 GLN 472 HB2 -0.14 0.19 0.11 -0.04 2.15 2.27 1xocA1 GLN 472 HB3 -0.08 -0.06 -0.00 -0.04 2.02 1.83 1xocA1 GLN 472 HG2 -0.04 -0.02 0.03 -0.04 2.40 2.32 1xocA1 GLN 472 HG3 -0.06 0.06 0.08 -0.04 2.39 2.43 1xocA1 GLN 472 HE21 -0.04 -0.03 0.01 -0.04 6.97 6.87 1xocA1 GLN 472 HE22 -0.05 0.04 0.03 -0.04 7.69 7.67 1xocA1 ILE 473 H -0.31 0.29 -0.21 -0.55 8.25 7.47 1xocA1 ILE 473 HA -0.18 -0.01 0.49 -0.75 4.18 3.73 1xocA1 ILE 473 HB -0.74 0.14 0.15 -0.04 1.89 1.40 1xocA1 ILE 473 HG12 -0.32 -0.05 -0.04 -0.04 1.49 1.04 1xocA1 ILE 473 HG13 -0.42 0.06 -0.03 -0.04 1.21 0.77 1xocA1 ILE 473 HG23 -0.20 -0.03 -0.14 -0.04 0.93 0.53 1xocA1 ILE 473 HD13 -1.15 0.01 -0.22 -0.04 0.88 -0.53 1xocA1 TYR 474 H -0.28 0.64 -0.04 -0.55 8.29 8.07 1xocA1 TYR 474 HA -0.10 -0.02 0.46 -0.75 4.56 4.15 1xocA1 TYR 474 HB2 -0.07 0.15 0.14 -0.04 3.06 3.23 1xocA1 TYR 474 HB3 -0.12 -0.01 -0.01 -0.04 2.98 2.80 1xocA1 TYR 474 HD2 -0.07 -0.04 -0.06 -0.04 7.15 6.93 1xocA1 TYR 474 HE2 -0.07 0.11 -0.13 -0.04 6.85 6.72 1xocA1 GLN 475 H 0.03 0.53 -0.20 -0.55 8.47 8.29 1xocA1 GLN 475 HA 0.02 0.04 0.48 -0.75 4.36 4.14 1xocA1 GLN 475 HB2 -0.01 0.11 0.17 -0.04 2.15 2.37 1xocA1 GLN 475 HB3 -0.00 -0.05 -0.02 -0.04 2.02 1.91 1xocA1 GLN 475 HG2 0.01 0.13 0.05 -0.04 2.40 2.55 1xocA1 GLN 475 HG3 -0.01 -0.06 -0.00 -0.04 2.39 2.28 1xocA1 GLN 475 HE21 -0.03 0.59 0.01 -0.04 6.97 7.51 1xocA1 GLN 475 HE22 -0.02 -0.11 -0.11 -0.04 7.69 7.41 1xocA1 LYS 476 H -0.02 0.44 -0.18 -0.55 8.42 8.10 1xocA1 LYS 476 HA 0.03 0.03 0.47 -0.75 4.32 4.09 1xocA1 LYS 476 HB2 -0.02 0.09 0.19 -0.04 1.87 2.08 1xocA1 LYS 476 HB3 0.03 -0.11 0.03 -0.04 1.79 1.70 1xocA1 LYS 476 HG2 -0.00 -0.01 0.02 -0.04 1.46 1.43 1xocA1 LYS 476 HG3 -0.03 0.26 0.08 -0.04 1.46 1.72 1xocA1 LYS 476 HD2 -0.04 -0.03 -0.15 -0.04 1.69 1.43 1xocA1 LYS 476 HD3 -0.01 -0.12 -0.03 -0.04 1.68 1.47 1xocA1 LYS 476 HE2 -0.04 0.07 -0.06 -0.04 2.99 2.92 1xocA1 LYS 476 HE3 -0.03 -0.09 -0.12 -0.04 2.99 2.71 1xocA1 ILE 477 H -0.04 0.58 -0.03 -0.55 8.25 8.21 1xocA1 ILE 477 HA -0.18 -0.00 0.44 -0.75 4.18 3.68 1xocA1 ILE 477 HB -0.14 0.07 0.13 -0.04 1.89 1.91 1xocA1 ILE 477 HG12 -0.49 -0.03 -0.03 -0.04 1.49 0.90 1xocA1 ILE 477 HG13 -0.12 0.02 0.04 -0.04 1.21 1.10 1xocA1 ILE 477 HG23 -0.57 -0.00 -0.11 -0.04 0.93 0.20 1xocA1 ILE 477 HD13 -0.25 -0.03 -0.11 -0.04 0.88 0.45 1xocA1 ALA 478 H -0.00 0.63 -0.06 -0.55 8.40 8.43 1xocA1 ALA 478 HA 0.16 0.03 0.49 -0.75 4.34 4.27 1xocA1 ALA 478 HB3 0.05 0.04 0.18 -0.04 1.41 1.63 1xocA1 GLU 479 H 0.09 0.59 -0.06 -0.55 8.60 8.68 1xocA1 GLU 479 HA 0.31 -0.01 0.41 -0.75 4.29 4.24 1xocA1 GLU 479 HB2 0.09 -0.04 0.15 -0.04 2.09 2.24 1xocA1 GLU 479 HB3 0.08 0.05 0.20 -0.04 1.99 2.28 1xocA1 GLU 479 HG2 0.07 -0.09 -0.01 -0.04 2.34 2.27 1xocA1 GLU 479 HG3 0.11 0.03 -0.28 -0.04 2.34 2.15 1xocA1 ASP 480 H 0.07 0.42 -0.26 -0.55 8.40 8.08 1xocA1 ASP 480 HA 0.08 -0.00 0.41 -0.75 4.63 4.37 1xocA1 ASP 480 HB2 0.06 0.05 0.12 -0.04 2.71 2.90 1xocA1 ASP 480 HB3 0.25 -0.05 0.03 -0.04 2.70 2.89 1xocA1 GLN 481 H 0.05 0.39 -0.23 -0.55 8.47 8.13 1xocA1 GLN 481 HA 0.07 0.06 0.35 -0.75 4.36 4.08 1xocA1 GLN 481 HB2 -0.12 0.03 -0.27 -0.04 2.15 1.75 1xocA1 GLN 481 HB3 -0.01 -0.05 -0.02 -0.04 2.02 1.91 1xocA1 GLN 481 HG2 -0.16 0.24 -0.12 -0.04 2.40 2.32 1xocA1 GLN 481 HG3 -0.71 -0.14 -0.10 -0.04 2.39 1.40 1xocA1 GLN 481 HE21 0.43 -0.13 0.08 -0.04 6.97 7.31 1xocA1 GLN 481 HE22 0.32 0.58 0.23 -0.04 7.69 8.78 1xocA1 PRO 482 HA 0.10 0.17 0.47 -0.51 4.44 4.68 1xocA1 PRO 482 HB2 -0.21 -0.04 -0.07 -0.04 2.28 1.92 1xocA1 PRO 482 HB3 -0.67 -0.02 0.02 -0.04 2.02 1.31 1xocA1 PRO 482 HG2 -0.57 -0.05 -0.02 -0.04 2.03 1.35 1xocA1 PRO 482 HG3 -1.16 -0.05 -0.01 -0.04 2.03 0.76 1xocA1 PRO 482 HD2 -0.18 0.22 0.15 -0.04 3.68 3.84 1xocA1 PRO 482 HD3 -0.38 0.02 -0.09 -0.04 3.65 3.17 1xocA1 TYR 483 H -0.15 0.13 -0.20 -0.55 8.29 7.52 1xocA1 TYR 483 HA -0.10 0.24 0.85 -0.75 4.56 4.79 1xocA1 TYR 483 HB2 -1.19 -0.07 -0.25 -0.04 3.06 1.50 1xocA1 TYR 483 HB3 -0.35 0.03 -0.22 -0.04 2.98 2.39 1xocA1 TYR 483 HD2 -0.10 0.10 -0.24 -0.04 7.15 6.87 1xocA1 TYR 483 HE2 0.21 -0.03 -0.15 -0.04 6.85 6.83 1xocA1 THR 484 H -0.11 0.38 0.17 -0.55 8.28 8.17 1xocA1 THR 484 HA 0.14 0.21 0.76 -0.75 4.39 4.74 1xocA1 THR 484 HB 0.06 -0.15 0.14 -0.04 4.32 4.33 1xocA1 THR 484 HG23 0.16 0.02 -0.12 -0.04 1.22 1.24 1xocA1 PHE 485 H 0.19 0.28 -0.03 -0.55 8.34 8.22 1xocA1 PHE 485 HA 0.09 -0.02 0.53 -0.75 4.62 4.46 1xocA1 PHE 485 HB2 -0.06 0.21 -0.06 -0.04 3.15 3.20 1xocA1 PHE 485 HB3 -0.18 -0.10 -0.25 -0.04 3.06 2.49 1xocA1 PHE 485 HD2 -0.19 0.05 -0.18 -0.04 7.28 6.92 1xocA1 PHE 485 HE2 -0.05 0.03 -0.18 -0.04 7.38 7.14 1xocA1 PHE 485 HZ -0.23 -0.04 -0.16 -0.04 7.32 6.86 1xocA1 LEU 486 H 0.05 0.54 0.43 -0.55 8.37 8.84 1xocA1 LEU 486 HA 0.04 0.19 0.86 -0.75 4.35 4.69 1xocA1 LEU 486 HB2 -0.13 0.01 -0.11 -0.04 1.64 1.37 1xocA1 LEU 486 HB3 0.22 -0.07 -0.10 -0.04 1.64 1.64 1xocA1 LEU 486 HG -0.04 0.07 -0.21 -0.04 1.64 1.43 1xocA1 LEU 486 HD13 -0.04 -0.02 -0.22 -0.04 0.93 0.61 1xocA1 LEU 486 HD23 0.05 0.02 -0.16 -0.04 0.89 0.75 1xocA1 TYR 487 H -0.32 0.30 0.32 -0.55 8.29 8.05 1xocA1 TYR 487 HA -0.27 0.12 0.67 -0.75 4.56 4.33 1xocA1 TYR 487 HB2 -0.03 0.07 -0.10 -0.04 3.06 2.96 1xocA1 TYR 487 HB3 -0.06 0.08 -0.26 -0.04 2.98 2.69 1xocA1 TYR 487 HD2 0.00 0.03 -0.48 -0.04 7.15 6.67 1xocA1 TYR 487 HE2 -0.01 -0.01 -0.14 -0.04 6.85 6.65 1xocA1 TYR 488 H 0.04 0.61 0.25 -0.55 8.29 8.63 1xocA1 TYR 488 HA 0.13 0.22 0.99 -0.75 4.56 5.15 1xocA1 TYR 488 HB2 0.07 -0.09 0.27 -0.04 3.06 3.26 1xocA1 TYR 488 HB3 0.06 0.09 0.20 -0.04 2.98 3.29 1xocA1 TYR 488 HD2 0.10 0.11 0.11 -0.04 7.15 7.44 1xocA1 TYR 488 HE2 0.09 0.03 0.03 -0.04 6.85 6.95 1xocA1 PRO 489 HA 0.27 0.11 0.57 -0.51 4.44 4.89 1xocA1 PRO 489 HB2 0.15 0.10 -0.14 -0.04 2.28 2.35 1xocA1 PRO 489 HB3 0.31 -0.03 -0.01 -0.04 2.02 2.25 1xocA1 PRO 489 HG2 0.12 0.01 -0.08 -0.04 2.03 2.04 1xocA1 PRO 489 HG3 0.08 -0.02 -0.12 -0.04 2.03 1.94 1xocA1 PRO 489 HD2 0.21 0.30 0.02 -0.04 3.68 4.17 1xocA1 PRO 489 HD3 0.07 0.13 0.02 -0.04 3.65 3.82 1xocA1 ASN 490 H 0.11 0.18 0.18 -0.55 8.53 8.46 1xocA1 ASN 490 HA -0.01 0.07 0.98 -0.75 4.76 5.05 1xocA1 ASN 490 HB2 -0.03 -0.03 -0.03 -0.04 2.88 2.76 1xocA1 ASN 490 HB3 -0.28 0.13 -0.11 -0.04 2.79 2.49 1xocA1 ASN 490 HD21 0.02 -0.02 -0.12 -0.04 7.03 6.86 1xocA1 ASN 490 HD22 0.05 0.02 -0.25 -0.04 7.74 7.51 1xocA1 ASN 491 H -0.06 0.61 0.24 -0.55 8.53 8.78 1xocA1 ASN 491 HA -0.00 0.07 0.81 -0.75 4.76 4.88 1xocA1 ASN 491 HB2 0.18 0.07 0.05 -0.04 2.88 3.14 1xocA1 ASN 491 HB3 0.11 -0.01 -0.07 -0.04 2.79 2.79 1xocA1 ASN 491 HD21 0.13 0.02 -0.06 -0.04 7.03 7.08 1xocA1 ASN 491 HD22 0.34 0.07 -0.11 -0.04 7.74 8.00 1xocA1 HIS 492 H 0.04 0.14 -0.00 -0.55 8.41 8.05 1xocA1 HIS 492 HA -0.01 0.20 0.70 -0.75 4.63 4.77 1xocA1 HIS 492 HB2 -0.03 0.19 0.18 -0.04 3.26 3.57 1xocA1 HIS 492 HB3 0.06 0.00 -0.03 -0.04 3.20 3.19 1xocA1 HIS 492 HD2 -0.01 0.03 -0.15 -0.04 6.97 6.80 1xocA1 HIS 492 HE1 -0.10 0.01 -0.11 -0.04 7.75 7.51 1xocA1 MET 493 H -0.05 0.85 0.14 -0.55 8.47 8.86 1xocA1 MET 493 HA -0.25 0.09 0.62 -0.75 4.52 4.22 1xocA1 MET 493 HB2 -0.13 0.00 0.18 -0.04 2.15 2.16 1xocA1 MET 493 HB3 -0.37 0.05 -0.02 -0.04 2.03 1.65 1xocA1 MET 493 HG2 0.14 0.06 -0.07 -0.04 2.63 2.72 1xocA1 MET 493 HG3 0.29 0.04 -0.04 -0.04 2.56 2.81 1xocA1 MET 493 HE3 0.03 0.03 -0.13 -0.04 2.10 1.99 1xocA1 ALA 494 H -0.27 0.60 0.49 -0.55 8.40 8.68 1xocA1 ALA 494 HA -0.22 0.31 0.92 -0.75 4.34 4.59 1xocA1 ALA 494 HB3 -0.10 -0.02 0.06 -0.04 1.41 1.31 1xocA1 MET 495 H -0.19 0.61 0.43 -0.55 8.47 8.77 1xocA1 MET 495 HA -0.05 0.29 0.91 -0.75 4.52 4.92 1xocA1 MET 495 HB2 -0.04 0.01 0.13 -0.04 2.15 2.22 1xocA1 MET 495 HB3 -0.36 -0.07 -0.20 -0.04 2.03 1.36 1xocA1 MET 495 HG2 -0.30 0.07 -0.03 -0.04 2.63 2.34 1xocA1 MET 495 HG3 -0.23 0.17 -0.21 -0.04 2.56 2.25 1xocA1 MET 495 HE3 -0.77 0.02 -0.14 -0.04 2.10 1.16 1xocA1 PRO 496 HA -0.02 0.37 0.73 -0.51 4.44 5.01 1xocA1 PRO 496 HB2 -0.02 -0.11 0.07 -0.04 2.28 2.19 1xocA1 PRO 496 HB3 -0.00 0.06 0.19 -0.04 2.02 2.22 1xocA1 PRO 496 HG2 0.07 -0.02 0.10 -0.04 2.03 2.14 1xocA1 PRO 496 HG3 0.05 0.10 0.19 -0.04 2.03 2.33 1xocA1 PRO 496 HD2 0.06 0.02 0.23 -0.04 3.68 3.95 1xocA1 PRO 496 HD3 0.14 0.37 0.37 -0.04 3.65 4.49 1xocA1 GLU 497 H -0.04 0.47 0.08 -0.55 8.60 8.57 1xocA1 GLU 497 HA -0.09 0.09 0.22 -0.75 4.29 3.75 1xocA1 GLU 497 HB2 -0.06 0.01 -0.01 -0.04 2.09 2.00 1xocA1 GLU 497 HB3 -0.05 0.03 -0.26 -0.04 1.99 1.67 1xocA1 GLU 497 HG2 -0.03 -0.00 0.01 -0.04 2.34 2.27 1xocA1 GLU 497 HG3 -0.04 0.03 -0.17 -0.04 2.34 2.11 1xocA1 ASN 498 H -0.06 0.04 -0.30 -0.55 8.53 7.66 1xocA1 ASN 498 HA -0.12 0.19 0.68 -0.75 4.76 4.76 1xocA1 ASN 498 HB2 -0.07 0.02 0.23 -0.04 2.88 3.01 1xocA1 ASN 498 HB3 -0.05 -0.03 0.04 -0.04 2.79 2.71 1xocA1 ASN 498 HD21 0.01 -0.07 -0.05 -0.04 7.03 6.89 1xocA1 ASN 498 HD22 0.00 0.59 0.03 -0.04 7.74 8.32 1xocA1 LEU 499 H -0.13 0.52 -0.38 -0.55 8.37 7.83 1xocA1 LEU 499 HA -0.17 0.17 0.68 -0.75 4.35 4.28 1xocA1 LEU 499 HB2 -0.07 -0.05 0.11 -0.04 1.64 1.58 1xocA1 LEU 499 HB3 -0.20 0.02 0.08 -0.04 1.64 1.50 1xocA1 LEU 499 HG -0.17 0.09 -0.15 -0.04 1.64 1.37 1xocA1 LEU 499 HD13 0.19 0.00 -0.12 -0.04 0.93 0.95 1xocA1 LEU 499 HD23 -0.38 -0.03 -0.07 -0.04 0.89 0.38 1xocA1 GLU 500 H -0.58 0.82 0.50 -0.55 8.60 8.79 1xocA1 GLU 500 HA -0.37 0.12 0.81 -0.75 4.29 4.10 1xocA1 GLU 500 HB2 -2.72 0.02 0.05 -0.04 2.09 -0.61 1xocA1 GLU 500 HB3 -0.78 -0.06 0.10 -0.04 1.99 1.20 1xocA1 GLU 500 HG2 -0.78 0.17 -0.18 -0.04 2.34 1.50 1xocA1 GLU 500 HG3 -1.11 -0.03 -0.05 -0.04 2.34 1.11 1xocA1 GLY 501 H -0.11 0.15 0.15 -0.55 8.43 8.07 1xocA1 GLY 501 HA2 0.17 -0.01 0.31 -0.51 4.01 3.97 1xocA1 GLY 501 HA3 0.28 0.29 0.48 -0.51 4.01 4.54 1xocA1 TYR 502 H -0.09 0.04 -0.47 -0.55 8.29 7.22 1xocA1 TYR 502 HA -0.53 0.13 0.50 -0.75 4.56 3.90 1xocA1 TYR 502 HB2 -1.03 0.03 -0.12 -0.04 3.06 1.89 1xocA1 TYR 502 HB3 -0.38 0.02 -0.08 -0.04 2.98 2.50 1xocA1 TYR 502 HD2 -1.07 -0.01 -0.23 -0.04 7.15 5.81 1xocA1 TYR 502 HE2 0.12 -0.00 -0.13 -0.04 6.85 6.80 1xocA1 LYS 503 H -0.39 0.32 0.10 -0.55 8.42 7.90 1xocA1 LYS 503 HA -0.11 0.11 0.65 -0.75 4.32 4.21 1xocA1 LYS 503 HB2 0.13 -0.01 0.01 -0.04 1.87 1.96 1xocA1 LYS 503 HB3 0.04 -0.01 -0.05 -0.04 1.79 1.73 1xocA1 LYS 503 HG2 0.05 0.01 -0.05 -0.04 1.46 1.43 1xocA1 LYS 503 HG3 0.07 0.09 -0.46 -0.04 1.46 1.12 1xocA1 LYS 503 HD2 0.20 0.01 -0.07 -0.04 1.69 1.79 1xocA1 LYS 503 HD3 0.13 -0.09 -0.05 -0.04 1.68 1.63 1xocA1 LYS 503 HE2 0.09 -0.00 -0.06 -0.04 2.99 2.98 1xocA1 LYS 503 HE3 0.13 0.08 -0.07 -0.04 2.99 3.08 1xocA1 TYR 504 H 0.04 0.14 0.02 -0.55 8.29 7.94 1xocA1 TYR 504 HA -0.09 0.09 0.47 -0.75 4.56 4.27 1xocA1 TYR 504 HB2 0.15 0.02 -0.04 -0.04 3.06 3.15 1xocA1 TYR 504 HB3 0.01 -0.01 0.05 -0.04 2.98 2.99 1xocA1 TYR 504 HD2 0.10 0.01 -0.20 -0.04 7.15 7.01 1xocA1 TYR 504 HE2 0.02 0.00 -0.18 -0.04 6.85 6.66 1xocA1 HIS 505 H -0.39 0.27 0.16 -0.55 8.41 7.90 1xocA1 HIS 505 HA -0.34 0.22 0.83 -0.75 4.63 4.58 1xocA1 HIS 505 HB2 -0.27 0.09 -0.04 -0.04 3.26 3.01 1xocA1 HIS 505 HB3 -0.16 0.19 0.14 -0.04 3.20 3.33 1xocA1 HIS 505 HD2 -1.66 -0.07 -0.16 -0.04 6.97 5.04 1xocA1 HIS 505 HE1 -0.13 0.00 -0.05 -0.04 7.75 7.53 1xocA1 PRO 506 HA -0.16 0.15 0.29 -0.51 4.44 4.21 1xocA1 PRO 506 HB2 0.03 -0.10 -0.02 -0.04 2.28 2.15 1xocA1 PRO 506 HB3 0.13 0.18 0.04 -0.04 2.02 2.33 1xocA1 PRO 506 HG2 -0.15 -0.03 -0.01 -0.04 2.03 1.80 1xocA1 PRO 506 HG3 -0.11 0.12 0.01 -0.04 2.03 2.01 1xocA1 PRO 506 HD2 -0.82 0.07 0.20 -0.04 3.68 3.09 1xocA1 PRO 506 HD3 -0.27 0.29 0.15 -0.04 3.65 3.78 1xocA1 LYS 507 H 0.35 0.02 -0.35 -0.55 8.42 7.89 1xocA1 LYS 507 HA 0.08 0.18 0.93 -0.75 4.32 4.75 1xocA1 LYS 507 HB2 0.09 0.03 -0.09 -0.04 1.87 1.86 1xocA1 LYS 507 HB3 0.22 -0.01 -0.00 -0.04 1.79 1.96 1xocA1 LYS 507 HG2 0.05 -0.05 -0.28 -0.04 1.46 1.13 1xocA1 LYS 507 HG3 0.07 0.00 -0.02 -0.04 1.46 1.48 1xocA1 LYS 507 HD2 0.06 0.21 -0.06 -0.04 1.69 1.86 1xocA1 LYS 507 HD3 0.06 -0.05 -0.07 -0.04 1.68 1.58 1xocA1 LYS 507 HE2 0.03 -0.08 -0.07 -0.04 2.99 2.83 1xocA1 LYS 507 HE3 0.03 -0.07 -0.12 -0.04 2.99 2.80 1xocA1 ARG 508 H 0.05 0.07 -0.07 -0.55 8.46 7.95 1xocA1 ARG 508 HA -0.01 0.16 0.87 -0.75 4.34 4.60 1xocA1 ARG 508 HB2 -0.56 0.02 0.13 -0.04 1.90 1.45 1xocA1 ARG 508 HB3 -0.09 -0.04 -0.06 -0.04 1.80 1.58 1xocA1 ARG 508 HG2 -0.13 -0.02 -0.21 -0.04 1.67 1.27 1xocA1 ARG 508 HG3 -0.26 0.07 -0.03 -0.04 1.67 1.41 1xocA1 ARG 508 HD2 -0.11 0.06 -0.08 -0.04 3.22 3.05 1xocA1 ARG 508 HD3 -0.09 0.01 -0.08 -0.04 3.22 3.03 1xocA1 ASP 509 H 0.09 0.20 0.05 -0.55 8.40 8.19 1xocA1 ASP 509 HA 0.21 0.15 0.25 -0.75 4.63 4.48 1xocA1 ASP 509 HB2 0.19 -0.05 0.05 -0.04 2.71 2.86 1xocA1 ASP 509 HB3 0.37 0.04 -0.06 -0.04 2.70 3.02 1xocA1 LEU 510 H 0.09 0.00 -0.32 -0.55 8.37 7.59 1xocA1 LEU 510 HA 0.18 0.26 0.65 -0.75 4.35 4.69 1xocA1 LEU 510 HB2 -0.12 0.01 0.02 -0.04 1.64 1.51 1xocA1 LEU 510 HB3 -0.36 0.02 0.09 -0.04 1.64 1.34 1xocA1 LEU 510 HG 0.08 -0.13 -0.14 -0.04 1.64 1.40 1xocA1 LEU 510 HD13 -0.04 0.01 -0.10 -0.04 0.93 0.77 1xocA1 LEU 510 HD23 -0.14 0.06 -0.21 -0.04 0.89 0.55 1xocA1 TYR 511 H 0.24 0.46 -0.43 -0.55 8.29 8.01 1xocA1 TYR 511 HA -0.13 -0.06 0.27 -0.75 4.56 3.88 1xocA1 TYR 511 HB2 -0.29 -0.02 0.13 -0.04 3.06 2.84 1xocA1 TYR 511 HB3 0.06 0.11 0.09 -0.04 2.98 3.20 1xocA1 TYR 511 HD2 -0.08 0.03 -0.07 -0.04 7.15 7.00 1xocA1 TYR 511 HE2 0.05 0.01 -0.09 -0.04 6.85 6.78 1xocA1 ASN 512 H -0.45 0.12 0.20 -0.55 8.53 7.85 1xocA1 ASN 512 HA -0.36 0.00 0.35 -0.75 4.76 4.00 1xocA1 ASN 512 HB2 -0.55 0.06 -0.31 -0.04 2.88 2.04 1xocA1 ASN 512 HB3 -0.12 0.04 0.20 -0.04 2.79 2.87 1xocA1 ASN 512 HD21 -0.13 0.00 -0.02 -0.04 7.03 6.84 1xocA1 ASN 512 HD22 -0.10 0.05 -0.02 -0.04 7.74 7.63 1xocA1 ILE 513 H -0.59 0.36 -0.23 -0.55 8.25 7.25 1xocA1 ILE 513 HA -2.86 0.08 0.32 -0.75 4.18 0.97 1xocA1 ILE 513 HB -1.34 0.06 0.03 -0.04 1.89 0.60 1xocA1 ILE 513 HG12 -0.53 0.02 -0.14 -0.04 1.49 0.79 1xocA1 ILE 513 HG13 -1.23 0.01 0.05 -0.04 1.21 -0.00 1xocA1 ILE 513 HG23 -0.39 0.00 -0.02 -0.04 0.93 0.49 1xocA1 ILE 513 HD13 -0.62 -0.02 -0.06 -0.04 0.88 0.14 1xocA1 GLU 514 H -0.25 0.03 -0.33 -0.55 8.60 7.51 1xocA1 GLU 514 HA -0.07 0.05 0.49 -0.75 4.29 4.01 1xocA1 GLU 514 HB2 -0.31 0.13 0.07 -0.04 2.09 1.94 1xocA1 GLU 514 HB3 -0.35 -0.04 0.08 -0.04 1.99 1.65 1xocA1 GLU 514 HG2 -0.14 0.08 -0.19 -0.04 2.34 2.05 1xocA1 GLU 514 HG3 -0.16 0.05 -0.07 -0.04 2.34 2.12 1xocA1 LYS 515 H -0.08 0.61 -0.35 -0.55 8.42 8.04 1xocA1 LYS 515 HA 0.26 0.18 0.86 -0.75 4.32 4.88 1xocA1 LYS 515 HB2 0.29 0.16 0.05 -0.04 1.87 2.33 1xocA1 LYS 515 HB3 0.30 -0.06 0.14 -0.04 1.79 2.13 1xocA1 LYS 515 HG2 -0.02 -0.10 -0.02 -0.04 1.46 1.28 1xocA1 LYS 515 HG3 0.07 -0.06 0.01 -0.04 1.46 1.44 1xocA1 LYS 515 HD2 0.08 0.01 -0.04 -0.04 1.69 1.69 1xocA1 LYS 515 HD3 -0.01 0.11 -0.32 -0.04 1.68 1.43 1xocA1 LYS 515 HE2 -0.05 -0.10 -0.10 -0.04 2.99 2.70 1xocA1 LYS 515 HE3 -0.01 -0.05 -0.04 -0.04 2.99 2.85 1xocA1 TRP 516 H 0.25 0.26 -0.11 -0.55 7.97 7.82 1xocA1 TRP 516 HA 0.21 0.21 0.66 -0.75 4.62 4.94 1xocA1 TRP 516 HB2 0.14 -0.01 0.05 -0.04 3.23 3.37 1xocA1 TRP 516 HB3 0.10 -0.02 0.01 -0.04 3.23 3.28 1xocA1 TRP 516 HD1 0.12 0.09 -0.36 -0.04 7.22 7.03 1xocA1 TRP 516 HE1 0.02 0.11 -0.13 -0.04 10.20 10.15 1xocA1 TRP 516 HE3 -0.03 0.00 -0.05 -0.04 7.59 7.47 1xocA1 TRP 516 HZ2 0.14 0.07 -0.14 -0.04 7.44 7.47 1xocA1 TRP 516 HZ3 -0.79 -0.06 -0.05 -0.04 7.13 6.18 1xocA1 TRP 516 HH2 -0.24 0.05 0.03 -0.04 7.19 7.00 1xocA1 TRP 517 H 0.03 0.56 0.35 -0.55 7.97 8.36 1xocA1 TRP 517 HA 0.17 0.12 0.64 -0.75 4.62 4.80 1xocA1 TRP 517 HB2 -0.10 0.17 0.10 -0.04 3.23 3.35 1xocA1 TRP 517 HB3 -0.23 0.10 -0.15 -0.04 3.23 2.90 1xocA1 TRP 517 HD1 -0.04 0.32 -0.17 -0.04 7.22 7.28 1xocA1 TRP 517 HE1 -0.05 -0.02 -0.10 -0.04 10.20 9.99 1xocA1 TRP 517 HE3 -0.07 0.20 -0.39 -0.04 7.59 7.29 1xocA1 TRP 517 HZ2 -0.04 -0.02 -0.12 -0.04 7.44 7.21 1xocA1 TRP 517 HZ3 -0.04 -0.02 -0.06 -0.04 7.13 6.97 1xocA1 TRP 517 HH2 -0.04 -0.00 -0.15 -0.04 7.19 6.96 1xocA1 LEU 518 H 0.30 0.33 0.09 -0.55 8.37 8.54 1xocA1 LEU 518 HA -0.05 0.22 0.87 -0.75 4.35 4.64 1xocA1 LEU 518 HB2 0.13 0.05 0.05 -0.04 1.64 1.82 1xocA1 LEU 518 HB3 0.06 0.02 -0.08 -0.04 1.64 1.60 1xocA1 LEU 518 HG 0.13 -0.06 -0.24 -0.04 1.64 1.43 1xocA1 LEU 518 HD13 0.09 0.01 -0.05 -0.04 0.93 0.94 1xocA1 LEU 518 HD23 0.03 0.01 -0.13 -0.04 0.89 0.76 1xocA1 ALA 519 H -0.19 0.63 0.25 -0.55 8.40 8.54 1xocA1 ALA 519 HA 0.39 0.05 0.52 -0.75 4.34 4.54 1xocA1 ALA 519 HB3 -0.11 -0.01 0.09 -0.04 1.41 1.34 1xocA1 LYS 520 H 0.17 0.27 0.09 -0.55 8.42 8.39 1xocA1 LYS 520 HA 0.05 0.18 0.60 -0.75 4.32 4.40 1xocA1 LYS 520 HB2 0.05 -0.03 0.04 -0.04 1.87 1.89 1xocA1 LYS 520 HB3 0.06 0.03 -0.09 -0.04 1.79 1.75 1xocA1 LYS 520 HG2 0.13 0.27 -0.08 -0.04 1.46 1.74 1xocA1 LYS 520 HG3 0.11 -0.04 0.08 -0.04 1.46 1.57 1xocA1 LYS 520 HD2 0.07 0.06 0.00 -0.04 1.69 1.78 1xocA1 LYS 520 HD3 0.05 -0.07 0.02 -0.04 1.68 1.64 1xocA1 LYS 520 HE2 0.05 -0.08 -0.01 -0.04 2.99 2.91 1xocA1 LYS 520 HE3 0.07 0.01 -0.08 -0.04 2.99 2.95