============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 65 rings ring int. center anis. iso. PHE 3 1.000 61.018 4.484 46.602 -99.200 -91.000 TYR 8 0.840 68.633 22.156 47.810 -99.200 -91.000 PHE 9 1.000 73.894 22.905 57.042 -99.200 -91.000 TRP 12 1.040 70.382 31.015 54.847 -99.200 -91.000 TRP6 12 1.020 70.349 30.434 52.572 -99.200 -91.000 TYR 15 0.840 76.459 33.002 59.401 -99.200 -91.000 HIS 19 0.900 70.110 22.029 60.728 -99.200 -91.000 PHE 29 1.000 67.937 13.855 55.422 -99.200 -91.000 HIS 31 0.900 71.733 11.144 46.836 -99.200 -91.000 TYR 34 0.840 77.687 23.825 52.498 -99.200 -91.000 PHE 36 1.000 71.052 27.079 46.415 -99.200 -91.000 TYR 46 0.840 81.852 33.867 43.825 -99.200 -91.000 TRP 51 1.040 82.505 32.343 60.159 -99.200 -91.000 TRP6 51 1.020 84.549 32.139 61.289 -99.200 -91.000 HIS 57 0.900 89.555 26.590 63.190 -99.200 -91.000 TYR 58 0.840 80.937 24.132 62.906 -99.200 -91.000 TRP 63 1.040 90.426 28.164 66.577 -99.200 -91.000 TRP6 63 1.020 90.243 29.598 64.707 -99.200 -91.000 TYR 71 0.840 90.467 23.662 60.225 -99.200 -91.000 TYR 78 0.840 86.190 13.349 54.178 -99.200 -91.000 TRP 96 1.040 64.360 34.005 43.538 -99.200 -91.000 TRP6 96 1.020 62.872 33.446 41.816 -99.200 -91.000 TYR 98 0.840 74.539 33.605 45.543 -99.200 -91.000 PHE 102 1.000 73.172 28.997 37.522 -99.200 -91.000 PHE 115 1.000 78.527 26.025 36.435 -99.200 -91.000 PHE 128 1.000 80.762 19.911 48.707 -99.200 -91.000 TRP 135 1.040 69.525 29.459 34.794 -99.200 -91.000 TRP6 135 1.020 70.749 29.090 32.821 -99.200 -91.000 TYR 137 0.840 62.265 28.942 37.754 -99.200 -91.000 PHE 147 1.000 70.039 23.945 33.372 -99.200 -91.000 TYR 161 0.840 88.487 13.810 40.545 -99.200 -91.000 HIS 165 0.900 91.575 10.764 40.403 -99.200 -91.000 PHE 171 1.000 83.740 11.582 42.116 -99.200 -91.000 TYR 184 0.840 56.612 21.527 33.586 -99.200 -91.000 TYR 195 0.840 74.472 15.782 28.482 -99.200 -91.000 PHE 198 1.000 69.588 12.736 42.721 -99.200 -91.000 TRP 199 1.040 65.854 15.216 35.545 -99.200 -91.000 TRP6 199 1.020 65.427 17.052 34.162 -99.200 -91.000 TYR 204 0.840 60.428 23.326 47.002 -99.200 -91.000 PHE 206 1.000 53.503 23.445 43.331 -99.200 -91.000 TRP 210 1.040 53.557 33.912 43.831 -99.200 -91.000 TRP6 210 1.020 54.907 33.105 45.595 -99.200 -91.000 HIS 216 0.900 45.105 23.523 49.069 -99.200 -91.000 PHE 221 1.000 46.993 13.104 42.764 -99.200 -91.000 PHE 232 1.000 51.799 27.326 39.368 -99.200 -91.000 TYR 241 0.840 60.232 17.694 34.976 -99.200 -91.000 TYR 258 0.840 59.088 26.451 52.243 -99.200 -91.000 PHE 262 1.000 48.773 32.094 51.037 -99.200 -91.000 PHE 272 1.000 47.327 36.506 49.598 -99.200 -91.000 TRP 280 1.040 64.059 31.284 60.745 -99.200 -91.000 TRP6 280 1.020 65.429 31.689 62.622 -99.200 -91.000 TRP 285 1.040 54.581 31.577 59.538 -99.200 -91.000 TRP6 285 1.020 55.073 32.591 61.603 -99.200 -91.000 TYR 287 0.840 56.321 19.866 60.416 -99.200 -91.000 TYR 307 0.840 43.576 24.839 54.735 -99.200 -91.000 TYR 309 0.840 41.053 30.538 58.312 -99.200 -91.000 TYR 315 0.840 49.387 34.444 59.493 -99.200 -91.000 TYR 319 0.840 51.281 23.662 58.629 -99.200 -91.000 TYR 331 0.840 52.583 11.567 42.771 -99.200 -91.000 TRP 342 1.040 61.743 16.429 52.787 -99.200 -91.000 TRP6 342 1.020 62.544 14.256 52.402 -99.200 -91.000 TRP 343 1.040 64.512 25.645 50.924 -99.200 -91.000 TRP6 343 1.020 66.558 26.134 49.911 -99.200 -91.000 TYR 378 0.840 86.295 13.533 47.632 -99.200 -91.000 TYR 383 0.840 90.873 23.213 51.298 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ll6A1 GLY 36 HA2 -0.04 -0.08 0.16 -0.51 4.01 3.53 1ll6A1 GLY 36 HA3 -0.04 -0.03 0.17 -0.51 4.01 3.60 1ll6A1 GLY 37 H -0.08 -0.02 -0.13 -0.55 8.43 7.66 1ll6A1 GLY 37 HA2 -0.40 0.13 0.78 -0.51 4.01 4.01 1ll6A1 GLY 37 HA3 -0.20 0.26 0.26 -0.51 4.01 3.82 1ll6A1 PHE 38 H -0.07 0.50 0.20 -0.55 8.34 8.42 1ll6A1 PHE 38 HA -0.01 0.24 0.11 -0.75 4.62 4.21 1ll6A1 PHE 38 HB2 0.03 -0.03 -0.03 -0.04 3.15 3.08 1ll6A1 PHE 38 HB3 0.02 -0.06 -0.05 -0.04 3.06 2.93 1ll6A1 PHE 38 HD2 -0.00 0.06 -0.14 -0.04 7.28 7.16 1ll6A1 PHE 38 HE2 -0.01 0.11 0.00 -0.04 7.38 7.44 1ll6A1 PHE 38 HZ -0.01 -0.05 0.03 -0.04 7.32 7.25 1ll6A1 ARG 39 H 0.14 0.83 0.45 -0.55 8.46 9.32 1ll6A1 ARG 39 HA 0.13 0.08 0.76 -0.75 4.34 4.55 1ll6A1 ARG 39 HB2 -0.15 0.18 0.06 -0.04 1.90 1.94 1ll6A1 ARG 39 HB3 -0.15 -0.14 -0.16 -0.04 1.80 1.31 1ll6A1 ARG 39 HG2 0.10 -0.02 -0.07 -0.04 1.67 1.63 1ll6A1 ARG 39 HG3 -0.04 0.12 -0.06 -0.04 1.67 1.64 1ll6A1 ARG 39 HD2 -1.48 -0.16 -0.17 -0.04 3.22 1.37 1ll6A1 ARG 39 HD3 -0.44 0.00 -0.12 -0.04 3.22 2.62 1ll6A1 SER 40 H 0.24 0.26 0.10 -0.55 8.46 8.51 1ll6A1 SER 40 HA 0.49 0.17 0.76 -0.75 4.49 5.15 1ll6A1 SER 40 HB2 0.24 0.05 -0.03 -0.04 3.95 4.17 1ll6A1 SER 40 HB3 0.21 -0.01 0.18 -0.04 3.93 4.27 1ll6A1 VAL 41 H 0.42 0.77 0.31 -0.55 8.24 9.18 1ll6A1 VAL 41 HA 0.36 0.33 1.02 -0.75 4.13 5.09 1ll6A1 VAL 41 HB 0.21 -0.08 -0.03 -0.04 2.12 2.17 1ll6A1 VAL 41 HG13 0.22 -0.02 -0.25 -0.04 0.97 0.89 1ll6A1 VAL 41 HG23 0.19 0.02 -0.37 -0.04 0.95 0.75 1ll6A1 VAL 42 H 0.06 0.69 0.36 -0.55 8.24 8.79 1ll6A1 VAL 42 HA 0.30 0.10 0.90 -0.75 4.13 4.68 1ll6A1 VAL 42 HB -0.21 0.04 -0.21 -0.04 2.12 1.71 1ll6A1 VAL 42 HG13 -0.66 0.02 -0.17 -0.04 0.97 0.12 1ll6A1 VAL 42 HG23 0.08 -0.03 0.03 -0.04 0.95 0.99 1ll6A1 TYR 43 H 0.21 0.49 0.35 -0.55 8.29 8.79 1ll6A1 TYR 43 HA -0.09 0.33 0.97 -0.75 4.56 5.01 1ll6A1 TYR 43 HB2 -0.36 -0.07 0.30 -0.04 3.06 2.88 1ll6A1 TYR 43 HB3 -0.67 -0.06 -0.04 -0.04 2.98 2.17 1ll6A1 TYR 43 HD2 0.05 0.08 -0.12 -0.04 7.15 7.12 1ll6A1 TYR 43 HE2 0.24 0.00 -0.21 -0.04 6.85 6.84 1ll6A1 PHE 44 H -0.04 0.79 0.29 -0.55 8.34 8.82 1ll6A1 PHE 44 HA -0.27 0.06 0.68 -0.75 4.62 4.33 1ll6A1 PHE 44 HB2 -0.14 0.07 -0.00 -0.04 3.15 3.04 1ll6A1 PHE 44 HB3 -0.16 -0.01 0.09 -0.04 3.06 2.93 1ll6A1 PHE 44 HD2 -0.31 -0.04 -0.34 -0.04 7.28 6.55 1ll6A1 PHE 44 HE2 -0.38 0.06 -0.47 -0.04 7.38 6.55 1ll6A1 PHE 44 HZ -0.19 0.18 -0.15 -0.04 7.32 7.12 1ll6A1 VAL 45 H -1.02 0.17 -0.08 -0.55 8.24 6.76 1ll6A1 VAL 45 HA -0.87 0.21 0.73 -0.75 4.13 3.45 1ll6A1 VAL 45 HB -1.20 -0.03 0.04 -0.04 2.12 0.89 1ll6A1 VAL 45 HG13 -2.02 -0.02 -0.01 -0.04 0.97 -1.12 1ll6A1 VAL 45 HG23 -1.37 0.02 -0.05 -0.04 0.95 -0.49 1ll6A1 ASN 46 H -0.51 0.77 0.32 -0.55 8.53 8.55 1ll6A1 ASN 46 HA -0.00 0.06 0.41 -0.75 4.76 4.48 1ll6A1 ASN 46 HB2 -0.33 0.14 0.10 -0.04 2.88 2.74 1ll6A1 ASN 46 HB3 0.13 -0.04 0.30 -0.04 2.79 3.14 1ll6A1 ASN 46 HD21 0.31 -0.10 -0.10 -0.04 7.03 7.10 1ll6A1 ASN 46 HD22 0.29 0.06 0.02 -0.04 7.74 8.07 1ll6A1 TRP 47 H 0.15 0.09 -0.29 -0.55 7.97 7.38 1ll6A1 TRP 47 HA 0.27 0.12 0.37 -0.75 4.62 4.63 1ll6A1 TRP 47 HB2 0.14 0.01 0.13 -0.04 3.23 3.46 1ll6A1 TRP 47 HB3 0.11 0.03 0.06 -0.04 3.23 3.39 1ll6A1 TRP 47 HD1 -0.13 -0.04 -0.20 -0.04 7.22 6.80 1ll6A1 TRP 47 HE1 -0.12 0.01 -0.08 -0.04 10.20 9.97 1ll6A1 TRP 47 HE3 0.04 -0.01 0.02 -0.04 7.59 7.60 1ll6A1 TRP 47 HZ2 0.17 0.01 -0.05 -0.04 7.44 7.53 1ll6A1 TRP 47 HZ3 0.22 0.02 -0.08 -0.04 7.13 7.25 1ll6A1 TRP 47 HH2 0.44 -0.01 -0.04 -0.04 7.19 7.54 1ll6A1 ALA 48 H -0.50 0.68 -0.35 -0.55 8.40 7.68 1ll6A1 ALA 48 HA -0.30 -0.07 0.38 -0.75 4.34 3.60 1ll6A1 ALA 48 HB3 -0.65 0.01 0.07 -0.04 1.41 0.79 1ll6A1 ILE 49 H -0.07 0.24 -0.24 -0.55 8.25 7.63 1ll6A1 ILE 49 HA 0.01 0.16 0.18 -0.75 4.18 3.78 1ll6A1 ILE 49 HB -0.02 0.00 0.04 -0.04 1.89 1.87 1ll6A1 ILE 49 HG12 -0.17 0.11 0.05 -0.04 1.49 1.43 1ll6A1 ILE 49 HG13 -0.79 -0.01 -0.33 -0.04 1.21 0.04 1ll6A1 ILE 49 HG23 0.20 0.01 0.07 -0.04 0.93 1.17 1ll6A1 ILE 49 HD13 -0.28 -0.02 -0.06 -0.04 0.88 0.49 1ll6A1 TYR 50 H 0.05 0.32 -0.58 -0.55 8.29 7.53 1ll6A1 TYR 50 HA 0.11 0.20 0.78 -0.75 4.56 4.89 1ll6A1 TYR 50 HB2 0.10 0.11 0.25 -0.04 3.06 3.48 1ll6A1 TYR 50 HB3 0.08 -0.00 0.18 -0.04 2.98 3.20 1ll6A1 TYR 50 HD2 0.18 0.05 0.06 -0.04 7.15 7.41 1ll6A1 TYR 50 HE2 0.27 -0.02 -0.03 -0.04 6.85 7.02 1ll6A1 GLY 51 H 0.16 0.11 0.14 -0.55 8.43 8.29 1ll6A1 GLY 51 HA2 0.16 0.11 0.25 -0.51 4.01 4.01 1ll6A1 GLY 51 HA3 0.05 0.01 0.32 -0.51 4.01 3.89 1ll6A1 ARG 52 H -0.40 0.01 -0.09 -0.55 8.46 7.42 1ll6A1 ARG 52 HA -0.51 0.09 0.51 -0.75 4.34 3.69 1ll6A1 ARG 52 HB2 -0.37 0.04 0.14 -0.04 1.90 1.66 1ll6A1 ARG 52 HB3 -0.30 -0.00 0.08 -0.04 1.80 1.54 1ll6A1 ARG 52 HG2 -1.74 0.04 -0.00 -0.04 1.67 -0.08 1ll6A1 ARG 52 HG3 -1.36 -0.06 0.01 -0.04 1.67 0.22 1ll6A1 ARG 52 HD2 -0.49 -0.04 -0.03 -0.04 3.22 2.62 1ll6A1 ARG 52 HD3 -0.47 -0.02 -0.01 -0.04 3.22 2.68 1ll6A1 GLY 53 H -0.00 0.30 -0.57 -0.55 8.43 7.61 1ll6A1 GLY 53 HA2 0.07 0.09 0.17 -0.51 4.01 3.84 1ll6A1 GLY 53 HA3 0.10 0.01 0.22 -0.51 4.01 3.83 1ll6A1 HIS 54 H 0.03 0.43 -0.37 -0.55 8.41 7.95 1ll6A1 HIS 54 HA 0.02 0.14 0.66 -0.75 4.63 4.69 1ll6A1 HIS 54 HB2 -0.09 0.12 -0.08 -0.04 3.26 3.17 1ll6A1 HIS 54 HB3 -0.25 -0.18 -0.04 -0.04 3.20 2.68 1ll6A1 HIS 54 HD2 -0.66 -0.18 -0.21 -0.04 6.97 5.87 1ll6A1 HIS 54 HE1 0.02 0.15 -0.14 -0.04 7.75 7.73 1ll6A1 ASN 55 H -0.03 0.20 0.12 -0.55 8.53 8.27 1ll6A1 ASN 55 HA 0.15 0.18 0.76 -0.75 4.76 5.10 1ll6A1 ASN 55 HB2 -0.09 -0.06 0.03 -0.04 2.88 2.71 1ll6A1 ASN 55 HB3 -0.18 0.02 0.09 -0.04 2.79 2.68 1ll6A1 ASN 55 HD21 0.15 0.10 -0.11 -0.04 7.03 7.14 1ll6A1 ASN 55 HD22 0.30 -0.04 -0.05 -0.04 7.74 7.92 1ll6A1 PRO 56 HA -0.50 0.06 0.30 -0.51 4.44 3.79 1ll6A1 PRO 56 HB2 -0.46 0.07 -0.09 -0.04 2.28 1.76 1ll6A1 PRO 56 HB3 -0.57 0.08 -0.02 -0.04 2.02 1.47 1ll6A1 PRO 56 HG2 -0.57 0.08 0.09 -0.04 2.03 1.59 1ll6A1 PRO 56 HG3 -1.71 -0.01 -0.01 -0.04 2.03 0.26 1ll6A1 PRO 56 HD2 -0.53 0.13 0.14 -0.04 3.68 3.38 1ll6A1 PRO 56 HD3 -0.27 0.13 0.16 -0.04 3.65 3.63 1ll6A1 GLN 57 H -0.33 0.07 -0.31 -0.55 8.47 7.36 1ll6A1 GLN 57 HA -0.18 0.13 0.29 -0.75 4.36 3.85 1ll6A1 GLN 57 HB2 -0.14 -0.03 -0.07 -0.04 2.15 1.87 1ll6A1 GLN 57 HB3 -0.12 0.05 0.03 -0.04 2.02 1.93 1ll6A1 GLN 57 HG2 -0.20 0.06 0.00 -0.04 2.40 2.22 1ll6A1 GLN 57 HG3 -0.28 0.06 0.01 -0.04 2.39 2.14 1ll6A1 GLN 57 HE21 -0.63 -0.02 -0.01 -0.04 6.97 6.27 1ll6A1 GLN 57 HE22 -0.17 0.05 -0.00 -0.04 7.69 7.53 1ll6A1 ASP 58 H -0.16 0.36 -0.59 -0.55 8.40 7.46 1ll6A1 ASP 58 HA -0.01 0.10 0.44 -0.75 4.63 4.40 1ll6A1 ASP 58 HB2 -0.11 0.07 0.04 -0.04 2.71 2.67 1ll6A1 ASP 58 HB3 0.09 -0.02 0.16 -0.04 2.70 2.88 1ll6A1 LEU 59 H -0.06 0.42 -0.48 -0.55 8.37 7.71 1ll6A1 LEU 59 HA 0.13 0.09 0.83 -0.75 4.35 4.64 1ll6A1 LEU 59 HB2 -0.05 0.30 0.11 -0.04 1.64 1.95 1ll6A1 LEU 59 HB3 0.05 -0.05 -0.23 -0.04 1.64 1.37 1ll6A1 LEU 59 HG -0.08 -0.03 -0.11 -0.04 1.64 1.37 1ll6A1 LEU 59 HD13 0.18 -0.01 -0.15 -0.04 0.93 0.90 1ll6A1 LEU 59 HD23 -0.06 -0.01 -0.05 -0.04 0.89 0.74 1ll6A1 LYS 60 H 0.17 0.18 -0.01 -0.55 8.42 8.21 1ll6A1 LYS 60 HA 0.03 0.08 0.49 -0.75 4.32 4.16 1ll6A1 LYS 60 HB2 0.04 0.05 0.07 -0.04 1.87 1.99 1ll6A1 LYS 60 HB3 0.09 -0.01 0.14 -0.04 1.79 1.97 1ll6A1 LYS 60 HG2 -0.06 -0.04 0.01 -0.04 1.46 1.33 1ll6A1 LYS 60 HG3 -0.09 -0.04 -0.02 -0.04 1.46 1.26 1ll6A1 LYS 60 HD2 -0.05 0.01 -0.04 -0.04 1.69 1.57 1ll6A1 LYS 60 HD3 -0.02 0.02 -0.02 -0.04 1.68 1.62 1ll6A1 LYS 60 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.91 1ll6A1 LYS 60 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.92 1ll6A1 ALA 61 H 0.05 0.47 0.05 -0.55 8.40 8.43 1ll6A1 ALA 61 HA 0.23 0.03 0.18 -0.75 4.34 4.02 1ll6A1 ALA 61 HB3 0.01 0.05 0.06 -0.04 1.41 1.49 1ll6A1 ASP 62 H 0.01 0.06 -0.16 -0.55 8.40 7.75 1ll6A1 ASP 62 HA -0.01 0.16 0.25 -0.75 4.63 4.28 1ll6A1 ASP 62 HB2 -0.03 0.05 0.05 -0.04 2.71 2.75 1ll6A1 ASP 62 HB3 -0.02 -0.01 0.06 -0.04 2.70 2.69 1ll6A1 GLN 63 H -0.09 0.22 -0.78 -0.55 8.47 7.28 1ll6A1 GLN 63 HA -0.21 0.05 0.57 -0.75 4.36 4.01 1ll6A1 GLN 63 HB2 -0.25 -0.13 -0.04 -0.04 2.15 1.68 1ll6A1 GLN 63 HB3 -0.54 0.35 0.00 -0.04 2.02 1.79 1ll6A1 GLN 63 HG2 -1.11 0.01 -0.19 -0.04 2.40 1.07 1ll6A1 GLN 63 HG3 -0.41 -0.01 -0.08 -0.04 2.39 1.84 1ll6A1 GLN 63 HE21 -0.13 -0.07 -0.04 -0.04 6.97 6.69 1ll6A1 GLN 63 HE22 -0.56 0.13 -0.09 -0.04 7.69 7.13 1ll6A1 PHE 64 H 0.04 0.61 -0.03 -0.55 8.34 8.42 1ll6A1 PHE 64 HA 0.08 0.14 0.88 -0.75 4.62 4.97 1ll6A1 PHE 64 HB2 0.02 0.07 -0.04 -0.04 3.15 3.16 1ll6A1 PHE 64 HB3 0.08 -0.12 0.07 -0.04 3.06 3.06 1ll6A1 PHE 64 HD2 0.10 0.08 -0.29 -0.04 7.28 7.12 1ll6A1 PHE 64 HE2 -0.12 -0.07 -0.19 -0.04 7.38 6.96 1ll6A1 PHE 64 HZ -0.22 -0.10 -0.12 -0.04 7.32 6.83 1ll6A1 THR 65 H 0.28 0.34 0.39 -0.55 8.28 8.73 1ll6A1 THR 65 HA -0.05 0.40 0.88 -0.75 4.39 4.86 1ll6A1 THR 65 HB -0.24 0.08 0.13 -0.04 4.32 4.25 1ll6A1 THR 65 HG23 0.04 0.02 -0.08 -0.04 1.22 1.16 1ll6A1 HIS 66 H 0.21 0.13 0.29 -0.55 8.41 8.49 1ll6A1 HIS 66 HA 0.13 0.30 0.67 -0.75 4.63 4.98 1ll6A1 HIS 66 HB2 0.23 -0.16 0.01 -0.04 3.26 3.30 1ll6A1 HIS 66 HB3 0.22 -0.02 -0.17 -0.04 3.20 3.19 1ll6A1 HIS 66 HD2 0.24 -0.06 -0.12 -0.04 6.97 6.98 1ll6A1 HIS 66 HE1 -0.01 0.05 -0.13 -0.04 7.75 7.62 1ll6A1 ILE 67 H 0.10 0.75 0.26 -0.55 8.25 8.81 1ll6A1 ILE 67 HA -0.05 0.13 0.88 -0.75 4.18 4.39 1ll6A1 ILE 67 HB 0.05 -0.00 0.12 -0.04 1.89 2.02 1ll6A1 ILE 67 HG12 -0.01 0.17 -0.04 -0.04 1.49 1.57 1ll6A1 ILE 67 HG13 -0.06 0.01 -0.05 -0.04 1.21 1.07 1ll6A1 ILE 67 HG23 0.02 -0.03 -0.15 -0.04 0.93 0.72 1ll6A1 ILE 67 HD13 -0.19 -0.01 -0.13 -0.04 0.88 0.50 1ll6A1 LEU 68 H -0.11 0.67 0.29 -0.55 8.37 8.68 1ll6A1 LEU 68 HA -0.01 0.22 0.73 -0.75 4.35 4.54 1ll6A1 LEU 68 HB2 -0.58 0.07 -0.05 -0.04 1.64 1.04 1ll6A1 LEU 68 HB3 -0.61 -0.10 -0.09 -0.04 1.64 0.80 1ll6A1 LEU 68 HG -0.11 -0.01 -0.25 -0.04 1.64 1.23 1ll6A1 LEU 68 HD13 0.06 0.06 -0.43 -0.04 0.93 0.58 1ll6A1 LEU 68 HD23 -0.34 -0.02 -0.28 -0.04 0.89 0.21 1ll6A1 TYR 69 H 0.18 0.81 0.24 -0.55 8.29 8.96 1ll6A1 TYR 69 HA 0.05 0.15 0.85 -0.75 4.56 4.86 1ll6A1 TYR 69 HB2 0.23 0.07 0.06 -0.04 3.06 3.38 1ll6A1 TYR 69 HB3 0.09 -0.04 0.21 -0.04 2.98 3.20 1ll6A1 TYR 69 HD2 0.02 -0.01 -0.15 -0.04 7.15 6.96 1ll6A1 TYR 69 HE2 -0.05 -0.05 -0.12 -0.04 6.85 6.59 1ll6A1 ALA 70 H -0.41 0.66 0.39 -0.55 8.40 8.49 1ll6A1 ALA 70 HA -0.26 0.18 0.82 -0.75 4.34 4.33 1ll6A1 ALA 70 HB3 -1.14 -0.01 -0.06 -0.04 1.41 0.16 1ll6A1 PHE 71 H 0.35 0.18 0.21 -0.55 8.34 8.53 1ll6A1 PHE 71 HA 0.20 0.24 0.50 -0.75 4.62 4.80 1ll6A1 PHE 71 HB2 0.19 -0.08 0.06 -0.04 3.15 3.29 1ll6A1 PHE 71 HB3 0.25 0.21 -0.04 -0.04 3.06 3.44 1ll6A1 PHE 71 HD2 0.34 0.00 -0.37 -0.04 7.28 7.20 1ll6A1 PHE 71 HE2 0.43 0.01 -0.18 -0.04 7.38 7.59 1ll6A1 PHE 71 HZ 0.05 0.01 -0.11 -0.04 7.32 7.24 1ll6A1 ALA 72 H 0.31 0.72 0.58 -0.55 8.40 9.46 1ll6A1 ALA 72 HA 0.08 -0.16 0.84 -0.75 4.34 4.35 1ll6A1 ALA 72 HB3 0.00 0.02 0.02 -0.04 1.41 1.41 1ll6A1 ASN 73 H -0.46 0.49 0.41 -0.55 8.53 8.42 1ll6A1 ASN 73 HA -0.44 0.14 0.85 -0.75 4.76 4.55 1ll6A1 ASN 73 HB2 -0.97 -0.07 0.08 -0.04 2.88 1.88 1ll6A1 ASN 73 HB3 -1.69 0.02 0.01 -0.04 2.79 1.10 1ll6A1 ASN 73 HD21 -0.81 0.02 0.03 -0.04 7.03 6.23 1ll6A1 ASN 73 HD22 -0.92 -0.03 0.01 -0.04 7.74 6.76 1ll6A1 ILE 74 H -0.39 0.26 0.22 -0.55 8.25 7.79 1ll6A1 ILE 74 HA -0.07 0.20 0.84 -0.75 4.18 4.40 1ll6A1 ILE 74 HB -0.31 0.24 0.07 -0.04 1.89 1.85 1ll6A1 ILE 74 HG12 -0.25 0.00 -0.10 -0.04 1.49 1.10 1ll6A1 ILE 74 HG13 -0.18 -0.04 -0.39 -0.04 1.21 0.57 1ll6A1 ILE 74 HG23 0.02 0.02 -0.19 -0.04 0.93 0.75 1ll6A1 ILE 74 HD13 -0.87 -0.01 -0.10 -0.04 0.88 -0.14 1ll6A1 ARG 75 H 0.06 0.52 0.11 -0.55 8.46 8.60 1ll6A1 ARG 75 HA 0.01 0.20 0.78 -0.75 4.34 4.57 1ll6A1 ARG 75 HB2 -0.04 -0.20 0.11 -0.04 1.90 1.73 1ll6A1 ARG 75 HB3 -0.08 0.00 0.12 -0.04 1.80 1.80 1ll6A1 ARG 75 HG2 -0.28 0.01 -0.06 -0.04 1.67 1.30 1ll6A1 ARG 75 HG3 -0.09 0.21 -0.04 -0.04 1.67 1.71 1ll6A1 ARG 75 HD2 -0.16 -0.05 -0.00 -0.04 3.22 2.97 1ll6A1 ARG 75 HD3 -0.28 0.01 -0.01 -0.04 3.22 2.89 1ll6A1 PRO 76 HA -0.06 0.09 0.26 -0.51 4.44 4.22 1ll6A1 PRO 76 HB2 -0.04 0.03 0.01 -0.04 2.28 2.24 1ll6A1 PRO 76 HB3 -0.04 0.04 0.06 -0.04 2.02 2.04 1ll6A1 PRO 76 HG2 -0.05 0.06 0.07 -0.04 2.03 2.07 1ll6A1 PRO 76 HG3 -0.06 0.06 0.06 -0.04 2.03 2.06 1ll6A1 PRO 76 HD2 -0.06 0.10 0.18 -0.04 3.68 3.86 1ll6A1 PRO 76 HD3 -0.05 0.18 0.23 -0.04 3.65 3.97 1ll6A1 SER 77 H -0.04 0.05 -0.43 -0.55 8.46 7.50 1ll6A1 SER 77 HA -0.02 0.10 0.41 -0.75 4.49 4.23 1ll6A1 SER 77 HB2 -0.02 0.07 -0.07 -0.04 3.95 3.89 1ll6A1 SER 77 HB3 -0.03 0.04 0.03 -0.04 3.93 3.93 1ll6A1 GLY 78 H -0.01 0.57 -0.28 -0.55 8.43 8.16 1ll6A1 GLY 78 HA2 0.08 0.04 0.21 -0.51 4.01 3.82 1ll6A1 GLY 78 HA3 0.08 0.30 0.75 -0.51 4.01 4.63 1ll6A1 GLU 79 H -0.01 -0.08 -0.11 -0.55 8.60 7.86 1ll6A1 GLU 79 HA -0.04 0.17 0.42 -0.75 4.29 4.09 1ll6A1 GLU 79 HB2 -0.03 -0.03 -0.00 -0.04 2.09 1.99 1ll6A1 GLU 79 HB3 -0.04 -0.11 0.11 -0.04 1.99 1.91 1ll6A1 GLU 79 HG2 -0.03 0.13 0.02 -0.04 2.34 2.42 1ll6A1 GLU 79 HG3 -0.04 0.00 -0.02 -0.04 2.34 2.24 1ll6A1 VAL 80 H -0.14 0.21 0.26 -0.55 8.24 8.02 1ll6A1 VAL 80 HA -0.10 0.21 0.73 -0.75 4.13 4.22 1ll6A1 VAL 80 HB -0.25 -0.04 -0.03 -0.04 2.12 1.75 1ll6A1 VAL 80 HG13 -0.20 -0.01 -0.14 -0.04 0.97 0.58 1ll6A1 VAL 80 HG23 -0.77 0.05 0.04 -0.04 0.95 0.22 1ll6A1 TYR 81 H -0.16 0.74 0.32 -0.55 8.29 8.65 1ll6A1 TYR 81 HA -0.04 0.14 0.63 -0.75 4.56 4.54 1ll6A1 TYR 81 HB2 -0.03 -0.03 -0.01 -0.04 3.06 2.94 1ll6A1 TYR 81 HB3 -0.06 0.11 -0.43 -0.04 2.98 2.55 1ll6A1 TYR 81 HD2 -0.07 0.14 -0.30 -0.04 7.15 6.87 1ll6A1 TYR 81 HE2 -0.12 0.06 -0.36 -0.04 6.85 6.39 1ll6A1 LEU 82 H 0.15 0.21 0.09 -0.55 8.37 8.27 1ll6A1 LEU 82 HA 0.05 0.07 0.55 -0.75 4.35 4.28 1ll6A1 LEU 82 HB2 0.14 0.01 0.16 -0.04 1.64 1.91 1ll6A1 LEU 82 HB3 0.14 -0.12 -0.06 -0.04 1.64 1.57 1ll6A1 LEU 82 HG 0.09 0.05 0.03 -0.04 1.64 1.77 1ll6A1 LEU 82 HD13 0.09 0.01 -0.06 -0.04 0.93 0.93 1ll6A1 LEU 82 HD23 0.07 0.02 -0.10 -0.04 0.89 0.84 1ll6A1 SER 83 H 0.04 0.21 0.38 -0.55 8.46 8.54 1ll6A1 SER 83 HA 0.05 0.07 0.41 -0.75 4.49 4.27 1ll6A1 SER 83 HB2 0.29 0.05 0.22 -0.04 3.95 4.46 1ll6A1 SER 83 HB3 0.33 -0.05 0.15 -0.04 3.93 4.32 1ll6A1 ASP 84 H 0.22 0.09 -0.48 -0.55 8.40 7.68 1ll6A1 ASP 84 HA 0.23 0.21 0.84 -0.75 4.63 5.17 1ll6A1 ASP 84 HB2 0.30 0.12 -0.28 -0.04 2.71 2.81 1ll6A1 ASP 84 HB3 0.31 -0.09 0.09 -0.04 2.70 2.97 1ll6A1 THR 85 H 0.20 0.31 0.05 -0.55 8.28 8.30 1ll6A1 THR 85 HA 0.15 0.02 0.24 -0.75 4.39 4.04 1ll6A1 THR 85 HB 0.16 0.08 0.06 -0.04 4.32 4.58 1ll6A1 THR 85 HG23 0.15 0.04 0.07 -0.04 1.22 1.43 1ll6A1 TRP 86 H 0.40 0.08 -0.29 -0.55 7.97 7.62 1ll6A1 TRP 86 HA 0.11 0.09 0.38 -0.75 4.62 4.45 1ll6A1 TRP 86 HB2 0.14 0.06 0.07 -0.04 3.23 3.46 1ll6A1 TRP 86 HB3 0.21 -0.10 0.11 -0.04 3.23 3.42 1ll6A1 TRP 86 HD1 0.31 -0.04 -0.05 -0.04 7.22 7.40 1ll6A1 TRP 86 HE1 0.08 0.07 -0.05 -0.04 10.20 10.25 1ll6A1 TRP 86 HE3 0.12 -0.02 -0.07 -0.04 7.59 7.58 1ll6A1 TRP 86 HZ2 0.06 0.06 -0.00 -0.04 7.44 7.52 1ll6A1 TRP 86 HZ3 0.22 0.10 -0.10 -0.04 7.13 7.30 1ll6A1 TRP 86 HH2 0.24 0.05 0.01 -0.04 7.19 7.45 1ll6A1 ALA 87 H 0.38 0.09 -0.00 -0.55 8.40 8.32 1ll6A1 ALA 87 HA -0.22 0.09 0.42 -0.75 4.34 3.87 1ll6A1 ALA 87 HB3 0.18 0.02 0.10 -0.04 1.41 1.67 1ll6A1 ASP 88 H 0.18 0.52 -0.06 -0.55 8.40 8.49 1ll6A1 ASP 88 HA 0.11 -0.03 0.35 -0.75 4.63 4.31 1ll6A1 ASP 88 HB2 0.12 -0.01 -0.07 -0.04 2.71 2.70 1ll6A1 ASP 88 HB3 0.05 0.07 -0.10 -0.04 2.70 2.67 1ll6A1 THR 89 H 0.01 0.48 -0.02 -0.55 8.28 8.20 1ll6A1 THR 89 HA -0.16 0.38 0.95 -0.75 4.39 4.80 1ll6A1 THR 89 HB -0.07 0.03 0.07 -0.04 4.32 4.31 1ll6A1 THR 89 HG23 -0.09 -0.02 -0.15 -0.04 1.22 0.93 1ll6A1 ASP 90 H -0.11 0.40 0.30 -0.55 8.40 8.45 1ll6A1 ASP 90 HA 0.01 0.27 0.85 -0.75 4.63 5.01 1ll6A1 ASP 90 HB2 0.23 -0.11 0.04 -0.04 2.71 2.83 1ll6A1 ASP 90 HB3 0.24 0.01 0.01 -0.04 2.70 2.92 1ll6A1 LYS 91 H -0.71 0.55 0.22 -0.55 8.42 7.93 1ll6A1 LYS 91 HA -1.55 0.00 0.40 -0.75 4.32 2.42 1ll6A1 LYS 91 HB2 -1.94 -0.08 -0.06 -0.04 1.87 -0.25 1ll6A1 LYS 91 HB3 -0.71 -0.04 0.08 -0.04 1.79 1.08 1ll6A1 LYS 91 HG2 -0.85 0.12 -0.38 -0.04 1.46 0.32 1ll6A1 LYS 91 HG3 -0.62 -0.01 -0.00 -0.04 1.46 0.78 1ll6A1 LYS 91 HD2 -0.47 -0.08 -0.07 -0.04 1.69 1.04 1ll6A1 LYS 91 HD3 -0.68 -0.04 -0.08 -0.04 1.68 0.84 1ll6A1 LYS 91 HE2 -0.98 0.07 -0.09 -0.04 2.99 1.95 1ll6A1 LYS 91 HE3 -0.17 0.00 -0.03 -0.04 2.99 2.75 1ll6A1 HIS 92 H -0.30 0.12 0.18 -0.55 8.41 7.87 1ll6A1 HIS 92 HA -0.44 0.13 0.96 -0.75 4.63 4.52 1ll6A1 HIS 92 HB2 -0.66 -0.09 0.19 -0.04 3.26 2.67 1ll6A1 HIS 92 HB3 -0.68 0.10 0.05 -0.04 3.20 2.62 1ll6A1 HIS 92 HD2 -1.41 0.04 -0.33 -0.04 6.97 5.22 1ll6A1 HIS 92 HE1 -1.17 0.01 0.01 -0.04 7.75 6.56 1ll6A1 TYR 93 H -0.01 0.16 0.07 -0.55 8.29 7.96 1ll6A1 TYR 93 HA -0.04 0.13 0.70 -0.75 4.56 4.60 1ll6A1 TYR 93 HB2 -0.12 0.02 0.02 -0.04 3.06 2.94 1ll6A1 TYR 93 HB3 -0.08 0.10 0.08 -0.04 2.98 3.05 1ll6A1 TYR 93 HD2 -0.12 0.05 -0.06 -0.04 7.15 6.98 1ll6A1 TYR 93 HE2 -0.13 -0.04 -0.14 -0.04 6.85 6.50 1ll6A1 PRO 94 HA 0.06 -0.02 0.59 -0.51 4.44 4.56 1ll6A1 PRO 94 HB2 0.05 0.03 0.09 -0.04 2.28 2.41 1ll6A1 PRO 94 HB3 0.05 0.03 0.08 -0.04 2.02 2.14 1ll6A1 PRO 94 HG2 0.08 0.04 0.07 -0.04 2.03 2.18 1ll6A1 PRO 94 HG3 0.08 0.04 0.07 -0.04 2.03 2.18 1ll6A1 PRO 94 HD2 0.20 0.08 0.20 -0.04 3.68 4.13 1ll6A1 PRO 94 HD3 0.09 0.16 0.07 -0.04 3.65 3.93 1ll6A1 GLY 95 H 0.03 0.12 0.09 -0.55 8.43 8.13 1ll6A1 GLY 95 HA2 0.01 -0.02 0.24 -0.51 4.01 3.73 1ll6A1 GLY 95 HA3 -0.01 0.22 0.61 -0.51 4.01 4.33 1ll6A1 ASP 96 H -0.02 0.42 -0.12 -0.55 8.40 8.12 1ll6A1 ASP 96 HA -0.01 0.17 0.68 -0.75 4.63 4.72 1ll6A1 ASP 96 HB2 -0.37 -0.02 0.13 -0.04 2.71 2.42 1ll6A1 ASP 96 HB3 -0.56 0.12 -0.00 -0.04 2.70 2.22 1ll6A1 LYS 97 H 0.03 0.20 0.10 -0.55 8.42 8.20 1ll6A1 LYS 97 HA 0.08 -0.02 0.55 -0.75 4.32 4.18 1ll6A1 LYS 97 HB2 0.07 0.09 0.07 -0.04 1.87 2.06 1ll6A1 LYS 97 HB3 0.09 -0.13 -0.05 -0.04 1.79 1.66 1ll6A1 LYS 97 HG2 0.06 -0.03 0.04 -0.04 1.46 1.49 1ll6A1 LYS 97 HG3 0.04 0.06 0.03 -0.04 1.46 1.56 1ll6A1 LYS 97 HD2 0.04 0.01 0.02 -0.04 1.69 1.72 1ll6A1 LYS 97 HD3 0.05 0.07 0.03 -0.04 1.68 1.78 1ll6A1 LYS 97 HE2 0.07 -0.16 0.06 -0.04 2.99 2.92 1ll6A1 LYS 97 HE3 0.05 0.01 0.04 -0.04 2.99 3.05 1ll6A1 TRP 98 H 0.29 0.05 0.16 -0.55 7.97 7.93 1ll6A1 TRP 98 HA 0.18 0.18 0.65 -0.75 4.62 4.88 1ll6A1 TRP 98 HB2 -0.02 -0.08 0.17 -0.04 3.23 3.26 1ll6A1 TRP 98 HB3 -0.08 0.01 -0.04 -0.04 3.23 3.08 1ll6A1 TRP 98 HD1 -0.01 -0.02 0.03 -0.04 7.22 7.18 1ll6A1 TRP 98 HE1 -0.08 -0.01 0.01 -0.04 10.20 10.08 1ll6A1 TRP 98 HE3 -0.32 0.05 0.08 -0.04 7.59 7.36 1ll6A1 TRP 98 HZ2 -0.05 -0.05 0.05 -0.04 7.44 7.34 1ll6A1 TRP 98 HZ3 -0.19 -0.01 0.03 -0.04 7.13 6.93 1ll6A1 TRP 98 HH2 0.06 -0.05 0.01 -0.04 7.19 7.17 1ll6A1 ASP 99 H 0.21 -0.10 -0.06 -0.55 8.40 7.91 1ll6A1 ASP 99 HA 0.14 0.12 0.43 -0.75 4.63 4.56 1ll6A1 ASP 99 HB2 0.08 0.05 0.07 -0.04 2.71 2.87 1ll6A1 ASP 99 HB3 0.10 -0.01 0.09 -0.04 2.70 2.85 1ll6A1 GLU 100 H 0.08 -0.04 0.02 -0.55 8.60 8.12 1ll6A1 GLU 100 HA 0.07 -0.03 0.40 -0.75 4.29 3.98 1ll6A1 GLU 100 HB2 0.11 -0.15 -0.54 -0.04 2.09 1.47 1ll6A1 GLU 100 HB3 0.14 0.16 -0.15 -0.04 1.99 2.10 1ll6A1 GLU 100 HG2 0.06 0.16 0.02 -0.04 2.34 2.54 1ll6A1 GLU 100 HG3 0.06 -0.13 0.02 -0.04 2.34 2.24 1ll6A1 PRO 101 HA 0.05 0.05 0.64 -0.51 4.44 4.67 1ll6A1 PRO 101 HB2 0.03 0.02 -0.02 -0.04 2.28 2.27 1ll6A1 PRO 101 HB3 0.03 -0.01 0.10 -0.04 2.02 2.10 1ll6A1 PRO 101 HG2 0.03 0.06 0.04 -0.04 2.03 2.12 1ll6A1 PRO 101 HG3 0.03 0.03 0.06 -0.04 2.03 2.10 1ll6A1 PRO 101 HD2 0.04 0.07 0.22 -0.04 3.68 3.97 1ll6A1 PRO 101 HD3 0.04 0.06 0.13 -0.04 3.65 3.84 1ll6A1 GLY 102 H 0.04 0.05 0.13 -0.55 8.43 8.10 1ll6A1 GLY 102 HA2 0.03 -0.02 0.34 -0.51 4.01 3.85 1ll6A1 GLY 102 HA3 0.03 0.13 0.58 -0.51 4.01 4.23 1ll6A1 ASN 103 H 0.03 0.15 0.16 -0.55 8.53 8.33 1ll6A1 ASN 103 HA 0.09 0.15 0.79 -0.75 4.76 5.03 1ll6A1 ASN 103 HB2 0.02 -0.03 0.17 -0.04 2.88 2.99 1ll6A1 ASN 103 HB3 -0.00 0.06 0.33 -0.04 2.79 3.13 1ll6A1 ASN 103 HD21 -0.09 -0.05 0.01 -0.04 7.03 6.85 1ll6A1 ASN 103 HD22 -0.13 0.26 0.13 -0.04 7.74 7.96 1ll6A1 ASN 104 H 0.15 0.30 0.09 -0.55 8.53 8.53 1ll6A1 ASN 104 HA 0.02 -0.03 0.96 -0.75 4.76 4.96 1ll6A1 ASN 104 HB2 0.17 0.13 -0.03 -0.04 2.88 3.11 1ll6A1 ASN 104 HB3 -0.45 0.11 -0.03 -0.04 2.79 2.37 1ll6A1 ASN 104 HD21 0.05 0.41 -0.11 -0.04 7.03 7.35 1ll6A1 ASN 104 HD22 0.18 0.07 -0.16 -0.04 7.74 7.78 1ll6A1 VAL 105 H -0.50 0.04 0.19 -0.55 8.24 7.42 1ll6A1 VAL 105 HA -0.49 0.19 0.96 -0.75 4.13 4.04 1ll6A1 VAL 105 HB -0.59 0.08 -0.07 -0.04 2.12 1.49 1ll6A1 VAL 105 HG13 -1.06 -0.01 0.08 -0.04 0.97 -0.06 1ll6A1 VAL 105 HG23 -0.71 -0.01 0.07 -0.04 0.95 0.26 1ll6A1 TYR 106 H -0.20 0.61 0.25 -0.55 8.29 8.40 1ll6A1 TYR 106 HA -0.31 0.08 0.64 -0.75 4.56 4.21 1ll6A1 TYR 106 HB2 -0.35 0.08 -0.08 -0.04 3.06 2.67 1ll6A1 TYR 106 HB3 -0.48 0.06 0.12 -0.04 2.98 2.64 1ll6A1 TYR 106 HD2 -0.39 -0.01 -0.08 -0.04 7.15 6.62 1ll6A1 TYR 106 HE2 -0.23 -0.07 -0.09 -0.04 6.85 6.43 1ll6A1 GLY 107 H -0.09 0.70 0.05 -0.55 8.43 8.55 1ll6A1 GLY 107 HA2 -0.10 0.00 0.25 -0.51 4.01 3.66 1ll6A1 GLY 107 HA3 -0.14 0.01 -0.14 -0.51 4.01 3.24 1ll6A1 CYS 108 H -0.04 0.59 0.36 -0.55 8.50 8.86 1ll6A1 CYS 108 HA -0.27 -0.01 0.45 -0.75 4.58 4.00 1ll6A1 CYS 108 HB2 0.10 -0.02 0.05 -0.04 2.97 3.05 1ll6A1 CYS 108 HB3 -0.11 -0.04 0.06 -0.04 2.97 2.84 1ll6A1 ILE 109 H -0.28 0.65 0.02 -0.55 8.25 8.09 1ll6A1 ILE 109 HA -0.53 0.01 0.50 -0.75 4.18 3.41 1ll6A1 ILE 109 HB -0.32 0.21 0.22 -0.04 1.89 1.96 1ll6A1 ILE 109 HG12 -0.18 -0.03 0.01 -0.04 1.49 1.24 1ll6A1 ILE 109 HG13 -0.59 0.09 0.03 -0.04 1.21 0.70 1ll6A1 ILE 109 HG23 -0.43 0.06 -0.04 -0.04 0.93 0.48 1ll6A1 ILE 109 HD13 -0.47 -0.07 -0.08 -0.04 0.88 0.22 1ll6A1 LYS 110 H -0.31 0.55 -0.20 -0.55 8.42 7.91 1ll6A1 LYS 110 HA -0.29 0.07 0.23 -0.75 4.32 3.58 1ll6A1 LYS 110 HB2 -0.40 0.12 -0.17 -0.04 1.87 1.37 1ll6A1 LYS 110 HB3 -0.24 -0.02 -0.10 -0.04 1.79 1.39 1ll6A1 LYS 110 HG2 -0.19 -0.05 -0.25 -0.04 1.46 0.93 1ll6A1 LYS 110 HG3 -0.27 0.00 -0.01 -0.04 1.46 1.14 1ll6A1 LYS 110 HD2 -0.51 0.19 0.09 -0.04 1.69 1.42 1ll6A1 LYS 110 HD3 -0.18 -0.10 -0.03 -0.04 1.68 1.33 1ll6A1 LYS 110 HE2 -0.12 -0.03 -0.11 -0.04 2.99 2.69 1ll6A1 LYS 110 HE3 -0.18 0.04 -0.04 -0.04 2.99 2.77 1ll6A1 GLN 111 H -0.27 0.45 -0.30 -0.55 8.47 7.80 1ll6A1 GLN 111 HA -0.25 0.04 0.22 -0.75 4.36 3.62 1ll6A1 GLN 111 HB2 -0.42 0.04 0.07 -0.04 2.15 1.80 1ll6A1 GLN 111 HB3 -0.41 -0.12 -0.02 -0.04 2.02 1.43 1ll6A1 GLN 111 HG2 -0.46 0.32 -0.04 -0.04 2.40 2.18 1ll6A1 GLN 111 HG3 -1.06 -0.14 -0.04 -0.04 2.39 1.11 1ll6A1 GLN 111 HE21 -0.12 0.08 -0.10 -0.04 6.97 6.78 1ll6A1 GLN 111 HE22 -0.14 0.05 -0.09 -0.04 7.69 7.47 1ll6A1 MET 112 H -0.32 0.55 -0.29 -0.55 8.47 7.86 1ll6A1 MET 112 HA -0.24 -0.03 0.54 -0.75 4.52 4.04 1ll6A1 MET 112 HB2 -0.38 0.20 0.22 -0.04 2.15 2.14 1ll6A1 MET 112 HB3 -0.27 -0.01 -0.02 -0.04 2.03 1.69 1ll6A1 MET 112 HG2 -0.20 -0.06 -0.00 -0.04 2.63 2.32 1ll6A1 MET 112 HG3 -0.35 -0.07 0.00 -0.04 2.56 2.11 1ll6A1 MET 112 HE3 0.19 -0.02 -0.09 -0.04 2.10 2.14 1ll6A1 TYR 113 H -0.17 0.53 -0.12 -0.55 8.29 7.98 1ll6A1 TYR 113 HA -0.20 0.09 0.43 -0.75 4.56 4.13 1ll6A1 TYR 113 HB2 -0.32 0.05 0.09 -0.04 3.06 2.84 1ll6A1 TYR 113 HB3 -0.24 0.05 0.12 -0.04 2.98 2.87 1ll6A1 TYR 113 HD2 -0.15 0.04 -0.08 -0.04 7.15 6.91 1ll6A1 TYR 113 HE2 0.08 0.13 -0.09 -0.04 6.85 6.93 1ll6A1 LEU 114 H -0.10 0.56 -0.10 -0.55 8.37 8.19 1ll6A1 LEU 114 HA -0.13 0.07 0.40 -0.75 4.35 3.94 1ll6A1 LEU 114 HB2 -0.16 0.08 0.10 -0.04 1.64 1.63 1ll6A1 LEU 114 HB3 -0.11 -0.07 -0.00 -0.04 1.64 1.42 1ll6A1 LEU 114 HG -0.09 0.26 -0.04 -0.04 1.64 1.73 1ll6A1 LEU 114 HD13 -0.14 -0.06 -0.11 -0.04 0.93 0.58 1ll6A1 LEU 114 HD23 -0.05 0.00 -0.03 -0.04 0.89 0.77 1ll6A1 LEU 115 H -0.18 0.47 -0.23 -0.55 8.37 7.88 1ll6A1 LEU 115 HA -0.12 -0.06 0.41 -0.75 4.35 3.82 1ll6A1 LEU 115 HB2 -0.16 0.18 0.20 -0.04 1.64 1.82 1ll6A1 LEU 115 HB3 -0.11 -0.06 0.01 -0.04 1.64 1.44 1ll6A1 LEU 115 HG -0.18 0.08 -0.03 -0.04 1.64 1.47 1ll6A1 LEU 115 HD13 -0.18 0.01 -0.06 -0.04 0.93 0.65 1ll6A1 LEU 115 HD23 -0.09 -0.02 0.03 -0.04 0.89 0.77 1ll6A1 LYS 116 H -0.21 0.56 -0.17 -0.55 8.42 8.04 1ll6A1 LYS 116 HA -0.12 0.10 0.28 -0.75 4.32 3.82 1ll6A1 LYS 116 HB2 -0.39 0.14 0.13 -0.04 1.87 1.72 1ll6A1 LYS 116 HB3 -0.18 -0.01 -0.08 -0.04 1.79 1.48 1ll6A1 LYS 116 HG2 -0.09 -0.07 -0.08 -0.04 1.46 1.18 1ll6A1 LYS 116 HG3 -0.16 0.07 -0.01 -0.04 1.46 1.32 1ll6A1 LYS 116 HD2 -0.01 0.11 0.10 -0.04 1.69 1.85 1ll6A1 LYS 116 HD3 -0.01 -0.28 -0.00 -0.04 1.68 1.35 1ll6A1 LYS 116 HE2 -0.02 -0.01 0.07 -0.04 2.99 2.99 1ll6A1 LYS 116 HE3 -0.08 0.03 0.02 -0.04 2.99 2.93 1ll6A1 LYS 117 H -0.34 0.51 -0.16 -0.55 8.42 7.88 1ll6A1 LYS 117 HA -0.21 0.00 0.40 -0.75 4.32 3.77 1ll6A1 LYS 117 HB2 -0.17 0.08 0.14 -0.04 1.87 1.88 1ll6A1 LYS 117 HB3 -0.12 -0.09 -0.02 -0.04 1.79 1.52 1ll6A1 LYS 117 HG2 -0.26 -0.04 0.04 -0.04 1.46 1.15 1ll6A1 LYS 117 HG3 -0.61 0.16 -0.01 -0.04 1.46 0.96 1ll6A1 LYS 117 HD2 0.13 0.08 -0.04 -0.04 1.69 1.82 1ll6A1 LYS 117 HD3 -0.06 -0.11 0.02 -0.04 1.68 1.49 1ll6A1 LYS 117 HE2 -0.04 -0.13 0.01 -0.04 2.99 2.79 1ll6A1 LYS 117 HE3 0.02 0.00 0.05 -0.04 2.99 3.03 1ll6A1 ASN 118 H -0.13 0.42 -0.20 -0.55 8.53 8.08 1ll6A1 ASN 118 HA -0.06 0.02 0.53 -0.75 4.76 4.50 1ll6A1 ASN 118 HB2 -0.08 0.11 0.21 -0.04 2.88 3.08 1ll6A1 ASN 118 HB3 -0.05 -0.13 0.06 -0.04 2.79 2.62 1ll6A1 ASN 118 HD21 -0.07 -0.09 -0.02 -0.04 7.03 6.80 1ll6A1 ASN 118 HD22 -0.08 -0.01 -0.02 -0.04 7.74 7.58 1ll6A1 ASN 119 H -0.08 0.80 0.06 -0.55 8.53 8.77 1ll6A1 ASN 119 HA -0.04 0.04 0.64 -0.75 4.76 4.64 1ll6A1 ASN 119 HB2 -0.04 0.08 0.12 -0.04 2.88 3.00 1ll6A1 ASN 119 HB3 -0.02 -0.03 -0.04 -0.04 2.79 2.65 1ll6A1 ASN 119 HD21 -0.02 -0.07 -0.04 -0.04 7.03 6.86 1ll6A1 ASN 119 HD22 -0.02 0.02 -0.13 -0.04 7.74 7.58 1ll6A1 ARG 120 H -0.04 0.26 0.04 -0.55 8.46 8.17 1ll6A1 ARG 120 HA -0.05 0.34 0.41 -0.75 4.34 4.28 1ll6A1 ARG 120 HB2 -0.03 -0.08 0.06 -0.04 1.90 1.81 1ll6A1 ARG 120 HB3 -0.03 -0.06 0.14 -0.04 1.80 1.80 1ll6A1 ARG 120 HG2 -0.05 0.13 0.03 -0.04 1.67 1.74 1ll6A1 ARG 120 HG3 -0.03 -0.11 0.05 -0.04 1.67 1.54 1ll6A1 ARG 120 HD2 -0.08 0.33 -0.02 -0.04 3.22 3.41 1ll6A1 ARG 120 HD3 -0.06 -0.08 0.06 -0.04 3.22 3.10 1ll6A1 ASN 121 H -0.03 0.02 -0.39 -0.55 8.53 7.59 1ll6A1 ASN 121 HA -0.02 0.28 0.83 -0.75 4.76 5.09 1ll6A1 ASN 121 HB2 -0.02 -0.10 -0.03 -0.04 2.88 2.70 1ll6A1 ASN 121 HB3 -0.02 0.01 -0.02 -0.04 2.79 2.72 1ll6A1 ASN 121 HD21 -0.01 0.57 0.15 -0.04 7.03 7.69 1ll6A1 ASN 121 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.69 1ll6A1 LEU 122 H -0.03 0.48 -0.18 -0.55 8.37 8.09 1ll6A1 LEU 122 HA -0.02 0.04 0.62 -0.75 4.35 4.23 1ll6A1 LEU 122 HB2 -0.00 -0.10 -0.02 -0.04 1.64 1.48 1ll6A1 LEU 122 HB3 -0.04 0.23 0.14 -0.04 1.64 1.93 1ll6A1 LEU 122 HG -0.02 0.05 -0.30 -0.04 1.64 1.33 1ll6A1 LEU 122 HD13 0.06 -0.02 -0.21 -0.04 0.93 0.73 1ll6A1 LEU 122 HD23 -0.03 -0.05 -0.15 -0.04 0.89 0.61 1ll6A1 LYS 123 H -0.10 0.63 0.06 -0.55 8.42 8.47 1ll6A1 LYS 123 HA 0.06 0.14 0.82 -0.75 4.32 4.59 1ll6A1 LYS 123 HB2 0.02 0.19 0.19 -0.04 1.87 2.22 1ll6A1 LYS 123 HB3 0.22 -0.10 0.06 -0.04 1.79 1.92 1ll6A1 LYS 123 HG2 0.13 -0.05 0.01 -0.04 1.46 1.51 1ll6A1 LYS 123 HG3 0.04 0.02 -0.17 -0.04 1.46 1.31 1ll6A1 LYS 123 HD2 0.20 -0.12 -0.06 -0.04 1.69 1.67 1ll6A1 LYS 123 HD3 0.07 0.05 -0.21 -0.04 1.68 1.55 1ll6A1 LYS 123 HE2 -0.06 0.02 -0.20 -0.04 2.99 2.71 1ll6A1 LYS 123 HE3 -0.29 0.31 0.17 -0.04 2.99 3.14 1ll6A1 THR 124 H 0.15 0.21 0.25 -0.55 8.28 8.34 1ll6A1 THR 124 HA 0.15 0.13 0.89 -0.75 4.39 4.80 1ll6A1 THR 124 HB 0.16 -0.06 0.00 -0.04 4.32 4.39 1ll6A1 THR 124 HG23 -0.05 0.01 -0.21 -0.04 1.22 0.94 1ll6A1 LEU 125 H 0.20 0.65 0.32 -0.55 8.37 8.99 1ll6A1 LEU 125 HA 0.18 0.13 0.74 -0.75 4.35 4.64 1ll6A1 LEU 125 HB2 0.07 -0.07 -0.12 -0.04 1.64 1.47 1ll6A1 LEU 125 HB3 0.03 -0.01 -0.39 -0.04 1.64 1.23 1ll6A1 LEU 125 HG 0.15 0.05 -0.25 -0.04 1.64 1.55 1ll6A1 LEU 125 HD13 0.25 -0.03 -0.48 -0.04 0.93 0.63 1ll6A1 LEU 125 HD23 -0.04 0.00 -0.43 -0.04 0.89 0.39 1ll6A1 LEU 126 H -0.31 0.66 0.30 -0.55 8.37 8.47 1ll6A1 LEU 126 HA -0.42 0.08 0.84 -0.75 4.35 4.09 1ll6A1 LEU 126 HB2 -1.94 0.04 0.05 -0.04 1.64 -0.25 1ll6A1 LEU 126 HB3 -0.48 0.03 0.17 -0.04 1.64 1.32 1ll6A1 LEU 126 HG -0.54 0.02 -0.08 -0.04 1.64 1.00 1ll6A1 LEU 126 HD13 -0.15 -0.01 -0.19 -0.04 0.93 0.54 1ll6A1 LEU 126 HD23 -0.10 -0.00 0.01 -0.04 0.89 0.75 1ll6A1 SER 127 H 0.02 0.82 0.30 -0.55 8.46 9.05 1ll6A1 SER 127 HA 0.20 0.38 0.85 -0.75 4.49 5.16 1ll6A1 SER 127 HB2 0.05 -0.05 -0.31 -0.04 3.95 3.61 1ll6A1 SER 127 HB3 0.00 -0.16 -0.13 -0.04 3.93 3.60 1ll6A1 ILE 128 H 0.38 0.74 0.38 -0.55 8.25 9.20 1ll6A1 ILE 128 HA 0.27 0.08 0.90 -0.75 4.18 4.67 1ll6A1 ILE 128 HB 0.41 -0.01 0.06 -0.04 1.89 2.31 1ll6A1 ILE 128 HG12 0.00 -0.02 -0.22 -0.04 1.49 1.21 1ll6A1 ILE 128 HG13 0.10 -0.07 -0.55 -0.04 1.21 0.64 1ll6A1 ILE 128 HG23 0.13 0.01 -0.21 -0.04 0.93 0.81 1ll6A1 ILE 128 HD13 -0.07 0.02 -0.11 -0.04 0.88 0.68 1ll6A1 GLY 129 H 0.24 0.68 0.28 -0.55 8.43 9.08 1ll6A1 GLY 129 HA2 -0.05 0.04 0.23 -0.51 4.01 3.72 1ll6A1 GLY 129 HA3 0.45 0.15 0.79 -0.51 4.01 4.89 1ll6A1 GLY 130 H -0.04 0.81 0.31 -0.55 8.43 8.96 1ll6A1 GLY 130 HA2 -0.54 0.02 0.34 -0.51 4.01 3.32 1ll6A1 GLY 130 HA3 -1.38 0.11 0.74 -0.51 4.01 2.96 1ll6A1 TRP 131 H -0.07 0.13 0.09 -0.55 7.97 7.58 1ll6A1 TRP 131 HA -0.21 0.12 0.35 -0.75 4.62 4.12 1ll6A1 TRP 131 HB2 -0.25 0.01 0.13 -0.04 3.23 3.09 1ll6A1 TRP 131 HB3 -0.22 -0.09 0.15 -0.04 3.23 3.03 1ll6A1 TRP 131 HD1 -0.14 -0.04 -0.13 -0.04 7.22 6.87 1ll6A1 TRP 131 HE1 -0.10 0.02 -0.05 -0.04 10.20 10.02 1ll6A1 TRP 131 HE3 -0.26 -0.06 0.00 -0.04 7.59 7.24 1ll6A1 TRP 131 HZ2 -0.10 0.01 -0.03 -0.04 7.44 7.28 1ll6A1 TRP 131 HZ3 0.10 -0.01 -0.06 -0.04 7.13 7.12 1ll6A1 TRP 131 HH2 -0.04 0.02 -0.05 -0.04 7.19 7.08 1ll6A1 THR 132 H -0.04 0.03 -0.09 -0.55 8.28 7.64 1ll6A1 THR 132 HA -0.12 0.09 0.32 -0.75 4.39 3.93 1ll6A1 THR 132 HB -0.41 -0.02 0.05 -0.04 4.32 3.90 1ll6A1 THR 132 HG23 -0.10 0.02 -0.06 -0.04 1.22 1.04 1ll6A1 TYR 133 H -0.25 0.14 -0.38 -0.55 8.29 7.24 1ll6A1 TYR 133 HA -0.18 0.13 0.66 -0.75 4.56 4.42 1ll6A1 TYR 133 HB2 -0.21 0.14 -0.01 -0.04 3.06 2.94 1ll6A1 TYR 133 HB3 -0.26 -0.06 0.13 -0.04 2.98 2.76 1ll6A1 TYR 133 HD2 -0.08 0.13 -0.22 -0.04 7.15 6.94 1ll6A1 TYR 133 HE2 -0.00 0.04 -0.08 -0.04 6.85 6.77 1ll6A1 SER 134 H -0.17 0.48 -0.25 -0.55 8.46 7.98 1ll6A1 SER 134 HA 0.09 -0.05 0.15 -0.75 4.49 3.92 1ll6A1 SER 134 HB2 -0.32 0.26 0.15 -0.04 3.95 4.00 1ll6A1 SER 134 HB3 -0.02 -0.04 -0.15 -0.04 3.93 3.68 1ll6A1 PRO 135 HA -0.11 -0.02 0.47 -0.51 4.44 4.28 1ll6A1 PRO 135 HB2 -0.11 -0.00 0.01 -0.04 2.28 2.14 1ll6A1 PRO 135 HB3 -0.13 -0.00 0.11 -0.04 2.02 1.96 1ll6A1 PRO 135 HG2 -0.11 0.04 -0.01 -0.04 2.03 1.90 1ll6A1 PRO 135 HG3 -0.14 0.03 0.06 -0.04 2.03 1.94 1ll6A1 PRO 135 HD2 -0.23 0.14 -0.33 -0.04 3.68 3.22 1ll6A1 PRO 135 HD3 -0.32 0.09 0.06 -0.04 3.65 3.44 1ll6A1 ASN 136 H -0.22 0.51 -0.30 -0.55 8.53 7.98 1ll6A1 ASN 136 HA -0.20 0.12 1.10 -0.75 4.76 5.03 1ll6A1 ASN 136 HB2 -0.21 -0.01 0.05 -0.04 2.88 2.67 1ll6A1 ASN 136 HB3 -0.15 -0.04 -0.03 -0.04 2.79 2.53 1ll6A1 ASN 136 HD21 -0.33 -0.16 0.19 -0.04 7.03 6.69 1ll6A1 ASN 136 HD22 -0.37 -0.08 0.19 -0.04 7.74 7.43 1ll6A1 PHE 137 H -0.34 0.17 -0.21 -0.55 8.34 7.41 1ll6A1 PHE 137 HA -0.55 0.20 0.77 -0.75 4.62 4.29 1ll6A1 PHE 137 HB2 -1.61 0.17 0.05 -0.04 3.15 1.72 1ll6A1 PHE 137 HB3 -2.76 -0.04 -0.11 -0.04 3.06 0.12 1ll6A1 PHE 137 HD2 -0.70 0.05 -0.04 -0.04 7.28 6.55 1ll6A1 PHE 137 HE2 -0.13 0.02 -0.07 -0.04 7.38 7.16 1ll6A1 PHE 137 HZ 0.05 0.16 -0.29 -0.04 7.32 7.21 1ll6A1 LYS 138 H -0.39 0.18 0.08 -0.55 8.42 7.74 1ll6A1 LYS 138 HA -0.02 0.03 0.23 -0.75 4.32 3.81 1ll6A1 LYS 138 HB2 0.10 0.01 0.00 -0.04 1.87 1.95 1ll6A1 LYS 138 HB3 0.24 -0.01 0.11 -0.04 1.79 2.10 1ll6A1 LYS 138 HG2 -0.05 0.19 0.19 -0.04 1.46 1.74 1ll6A1 LYS 138 HG3 -0.03 -0.04 0.07 -0.04 1.46 1.41 1ll6A1 LYS 138 HD2 0.04 -0.03 -0.00 -0.04 1.69 1.67 1ll6A1 LYS 138 HD3 0.09 -0.04 0.05 -0.04 1.68 1.74 1ll6A1 LYS 138 HE2 -0.02 -0.00 0.05 -0.04 2.99 2.98 1ll6A1 LYS 138 HE3 0.01 -0.02 0.03 -0.04 2.99 2.97 1ll6A1 THR 139 H -0.10 0.10 -0.23 -0.55 8.28 7.50 1ll6A1 THR 139 HA -0.02 0.04 0.35 -0.75 4.39 4.00 1ll6A1 THR 139 HB -0.07 0.09 0.04 -0.04 4.32 4.35 1ll6A1 THR 139 HG23 -0.03 0.00 -0.02 -0.04 1.22 1.13 1ll6A1 PRO 140 HA -0.01 0.03 0.50 -0.51 4.44 4.45 1ll6A1 PRO 140 HB2 0.03 0.07 -0.20 -0.04 2.28 2.14 1ll6A1 PRO 140 HB3 0.00 0.03 -0.20 -0.04 2.02 1.81 1ll6A1 PRO 140 HG2 -0.12 0.18 -0.01 -0.04 2.03 2.03 1ll6A1 PRO 140 HG3 -0.07 0.05 -0.11 -0.04 2.03 1.87 1ll6A1 PRO 140 HD2 -0.13 -0.09 -0.22 -0.04 3.68 3.19 1ll6A1 PRO 140 HD3 -0.07 0.13 -0.02 -0.04 3.65 3.64 1ll6A1 ALA 141 H -0.11 0.53 -0.33 -0.55 8.40 7.95 1ll6A1 ALA 141 HA -0.01 0.00 0.19 -0.75 4.34 3.77 1ll6A1 ALA 141 HB3 0.00 -0.00 -0.15 -0.04 1.41 1.22 1ll6A1 SER 142 H 0.02 0.42 -0.35 -0.55 8.46 8.00 1ll6A1 SER 142 HA 0.06 0.03 0.56 -0.75 4.49 4.38 1ll6A1 SER 142 HB2 0.03 -0.10 0.06 -0.04 3.95 3.90 1ll6A1 SER 142 HB3 0.05 -0.07 0.08 -0.04 3.93 3.95 1ll6A1 THR 143 H 0.02 0.56 -0.14 -0.55 8.28 8.17 1ll6A1 THR 143 HA 0.02 0.25 1.06 -0.75 4.39 4.97 1ll6A1 THR 143 HB 0.01 -0.02 0.09 -0.04 4.32 4.36 1ll6A1 THR 143 HG23 0.01 0.07 -0.06 -0.04 1.22 1.20 1ll6A1 GLU 144 H 0.02 0.20 0.19 -0.55 8.60 8.46 1ll6A1 GLU 144 HA 0.02 0.12 0.33 -0.75 4.29 4.01 1ll6A1 GLU 144 HB2 0.02 0.05 0.17 -0.04 2.09 2.29 1ll6A1 GLU 144 HB3 0.02 -0.03 0.14 -0.04 1.99 2.07 1ll6A1 GLU 144 HG2 0.02 0.02 0.02 -0.04 2.34 2.35 1ll6A1 GLU 144 HG3 0.02 -0.01 -0.04 -0.04 2.34 2.27 1ll6A1 GLU 145 H 0.02 0.05 -0.21 -0.55 8.60 7.90 1ll6A1 GLU 145 HA 0.02 0.08 0.26 -0.75 4.29 3.90 1ll6A1 GLU 145 HB2 0.01 0.01 0.08 -0.04 2.09 2.15 1ll6A1 GLU 145 HB3 0.01 0.05 0.05 -0.04 1.99 2.06 1ll6A1 GLU 145 HG2 0.01 0.05 0.03 -0.04 2.34 2.38 1ll6A1 GLU 145 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 1ll6A1 GLY 146 H 0.02 0.06 -0.18 -0.55 8.43 7.79 1ll6A1 GLY 146 HA2 0.03 0.37 0.41 -0.51 4.01 4.31 1ll6A1 GLY 146 HA3 0.02 0.09 0.38 -0.51 4.01 4.00 1ll6A1 ARG 147 H 0.04 0.67 -0.03 -0.55 8.46 8.59 1ll6A1 ARG 147 HA 0.10 -0.01 0.51 -0.75 4.34 4.20 1ll6A1 ARG 147 HB2 0.04 0.05 0.03 -0.04 1.90 1.98 1ll6A1 ARG 147 HB3 0.04 -0.04 -0.05 -0.04 1.80 1.71 1ll6A1 ARG 147 HG2 0.01 -0.12 -0.03 -0.04 1.67 1.49 1ll6A1 ARG 147 HG3 0.02 0.19 -0.04 -0.04 1.67 1.80 1ll6A1 ARG 147 HD2 0.02 -0.05 -0.15 -0.04 3.22 3.00 1ll6A1 ARG 147 HD3 0.02 -0.08 -0.34 -0.04 3.22 2.78 1ll6A1 LYS 148 H 0.05 0.67 -0.09 -0.55 8.42 8.49 1ll6A1 LYS 148 HA 0.05 0.01 0.46 -0.75 4.32 4.09 1ll6A1 LYS 148 HB2 0.03 0.24 0.22 -0.04 1.87 2.33 1ll6A1 LYS 148 HB3 0.03 -0.02 -0.03 -0.04 1.79 1.73 1ll6A1 LYS 148 HG2 0.02 -0.05 -0.01 -0.04 1.46 1.39 1ll6A1 LYS 148 HG3 0.03 -0.02 0.03 -0.04 1.46 1.46 1ll6A1 LYS 148 HD2 0.03 -0.04 0.02 -0.04 1.69 1.66 1ll6A1 LYS 148 HD3 0.02 -0.01 0.02 -0.04 1.68 1.68 1ll6A1 LYS 148 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.94 1ll6A1 LYS 148 HE3 0.03 0.01 0.00 -0.04 2.99 2.99 1ll6A1 LYS 149 H 0.05 0.65 -0.07 -0.55 8.42 8.49 1ll6A1 LYS 149 HA 0.01 -0.04 0.37 -0.75 4.32 3.91 1ll6A1 LYS 149 HB2 0.02 0.01 0.09 -0.04 1.87 1.94 1ll6A1 LYS 149 HB3 0.04 0.21 0.15 -0.04 1.79 2.14 1ll6A1 LYS 149 HG2 0.00 -0.12 -0.70 -0.04 1.46 0.60 1ll6A1 LYS 149 HG3 -0.01 -0.09 -0.05 -0.04 1.46 1.27 1ll6A1 LYS 149 HD2 -0.00 0.09 -0.11 -0.04 1.69 1.63 1ll6A1 LYS 149 HD3 -0.02 -0.12 -0.14 -0.04 1.68 1.36 1ll6A1 LYS 149 HE2 -0.00 0.04 -0.02 -0.04 2.99 2.97 1ll6A1 LYS 149 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.88 1ll6A1 PHE 150 H 0.19 0.51 -0.19 -0.55 8.34 8.30 1ll6A1 PHE 150 HA -0.00 0.14 0.56 -0.75 4.62 4.56 1ll6A1 PHE 150 HB2 0.00 0.08 0.21 -0.04 3.15 3.41 1ll6A1 PHE 150 HB3 0.02 0.11 0.28 -0.04 3.06 3.43 1ll6A1 PHE 150 HD2 0.01 0.04 -0.08 -0.04 7.28 7.21 1ll6A1 PHE 150 HE2 0.03 -0.01 -0.11 -0.04 7.38 7.25 1ll6A1 PHE 150 HZ 0.22 -0.05 -0.10 -0.04 7.32 7.35 1ll6A1 ALA 151 H 0.26 0.64 0.03 -0.55 8.40 8.78 1ll6A1 ALA 151 HA 0.12 -0.06 0.27 -0.75 4.34 3.92 1ll6A1 ALA 151 HB3 0.09 0.03 -0.02 -0.04 1.41 1.47 1ll6A1 ASP 152 H 0.02 0.61 -0.26 -0.55 8.40 8.22 1ll6A1 ASP 152 HA -0.01 0.03 0.43 -0.75 4.63 4.32 1ll6A1 ASP 152 HB2 -0.00 0.06 0.17 -0.04 2.71 2.89 1ll6A1 ASP 152 HB3 -0.01 -0.07 0.01 -0.04 2.70 2.59 1ll6A1 THR 153 H -0.07 0.76 0.11 -0.55 8.28 8.54 1ll6A1 THR 153 HA -0.07 -0.02 0.36 -0.75 4.39 3.91 1ll6A1 THR 153 HB -0.08 0.07 0.18 -0.04 4.32 4.45 1ll6A1 THR 153 HG23 -0.04 -0.01 0.11 -0.04 1.22 1.23 1ll6A1 SER 154 H -0.25 0.76 -0.03 -0.55 8.46 8.40 1ll6A1 SER 154 HA -0.22 -0.08 0.35 -0.75 4.49 3.79 1ll6A1 SER 154 HB2 -0.15 0.17 0.06 -0.04 3.95 4.00 1ll6A1 SER 154 HB3 -0.16 -0.06 -0.04 -0.04 3.93 3.63 1ll6A1 LEU 155 H -0.09 0.66 -0.12 -0.55 8.37 8.27 1ll6A1 LEU 155 HA -0.15 -0.02 0.26 -0.75 4.35 3.70 1ll6A1 LEU 155 HB2 -0.06 0.01 0.08 -0.04 1.64 1.62 1ll6A1 LEU 155 HB3 -0.07 0.12 0.20 -0.04 1.64 1.85 1ll6A1 LEU 155 HG -0.22 -0.02 -0.23 -0.04 1.64 1.13 1ll6A1 LEU 155 HD13 -0.44 -0.03 -0.01 -0.04 0.93 0.42 1ll6A1 LEU 155 HD23 0.02 -0.03 -0.18 -0.04 0.89 0.66 1ll6A1 LYS 156 H -0.09 0.65 -0.10 -0.55 8.42 8.33 1ll6A1 LYS 156 HA -0.10 0.01 0.26 -0.75 4.32 3.74 1ll6A1 LYS 156 HB2 -0.05 0.04 0.10 -0.04 1.87 1.91 1ll6A1 LYS 156 HB3 -0.06 0.08 0.18 -0.04 1.79 1.95 1ll6A1 LYS 156 HG2 -0.05 -0.04 -0.13 -0.04 1.46 1.19 1ll6A1 LYS 156 HG3 -0.04 0.00 0.01 -0.04 1.46 1.39 1ll6A1 LYS 156 HD2 -0.04 -0.03 -0.03 -0.04 1.69 1.55 1ll6A1 LYS 156 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.58 1ll6A1 LYS 156 HE2 -0.03 -0.02 -0.10 -0.04 2.99 2.80 1ll6A1 LYS 156 HE3 -0.03 -0.06 -0.02 -0.04 2.99 2.84 1ll6A1 LEU 157 H -0.08 0.66 -0.16 -0.55 8.37 8.24 1ll6A1 LEU 157 HA -0.01 -0.08 0.35 -0.75 4.35 3.87 1ll6A1 LEU 157 HB2 -0.07 0.35 0.17 -0.04 1.64 2.05 1ll6A1 LEU 157 HB3 -0.09 0.09 0.11 -0.04 1.64 1.71 1ll6A1 LEU 157 HG -0.01 -0.06 -0.05 -0.04 1.64 1.48 1ll6A1 LEU 157 HD13 0.03 -0.03 -0.01 -0.04 0.93 0.88 1ll6A1 LEU 157 HD23 -0.05 -0.02 -0.22 -0.04 0.89 0.56 1ll6A1 MET 158 H -0.11 0.60 -0.12 -0.55 8.47 8.29 1ll6A1 MET 158 HA 0.07 -0.12 0.31 -0.75 4.52 4.02 1ll6A1 MET 158 HB2 -0.12 -0.04 0.01 -0.04 2.15 1.97 1ll6A1 MET 158 HB3 -0.21 0.13 0.18 -0.04 2.03 2.10 1ll6A1 MET 158 HG2 -0.07 0.23 -0.17 -0.04 2.63 2.58 1ll6A1 MET 158 HG3 0.01 -0.12 -0.18 -0.04 2.56 2.23 1ll6A1 MET 158 HE3 -0.86 0.05 -0.12 -0.04 2.10 1.13 1ll6A1 LYS 159 H -0.25 0.69 0.02 -0.55 8.42 8.33 1ll6A1 LYS 159 HA -0.08 0.10 0.37 -0.75 4.32 3.96 1ll6A1 LYS 159 HB2 -0.25 -0.07 -0.01 -0.04 1.87 1.50 1ll6A1 LYS 159 HB3 -0.88 0.00 0.04 -0.04 1.79 0.91 1ll6A1 LYS 159 HG2 -0.32 -0.07 -0.12 -0.04 1.46 0.91 1ll6A1 LYS 159 HG3 -0.19 0.15 0.06 -0.04 1.46 1.44 1ll6A1 LYS 159 HD2 -0.03 0.01 -0.50 -0.04 1.69 1.13 1ll6A1 LYS 159 HD3 0.07 -0.07 -0.15 -0.04 1.68 1.48 1ll6A1 LYS 159 HE2 -0.01 -0.07 -0.04 -0.04 2.99 2.83 1ll6A1 LYS 159 HE3 -0.05 -0.00 0.04 -0.04 2.99 2.93 1ll6A1 ASP 160 H -0.08 0.58 -0.16 -0.55 8.40 8.20 1ll6A1 ASP 160 HA -0.01 0.07 0.83 -0.75 4.63 4.76 1ll6A1 ASP 160 HB2 0.02 0.08 0.10 -0.04 2.71 2.87 1ll6A1 ASP 160 HB3 0.07 -0.15 0.03 -0.04 2.70 2.61 1ll6A1 LEU 161 H -0.03 0.65 0.00 -0.55 8.37 8.44 1ll6A1 LEU 161 HA -0.20 0.08 0.68 -0.75 4.35 4.15 1ll6A1 LEU 161 HB2 0.25 0.19 0.11 -0.04 1.64 2.15 1ll6A1 LEU 161 HB3 -0.06 -0.10 0.11 -0.04 1.64 1.54 1ll6A1 LEU 161 HG 0.11 -0.00 -0.02 -0.04 1.64 1.69 1ll6A1 LEU 161 HD13 0.12 -0.04 -0.03 -0.04 0.93 0.94 1ll6A1 LEU 161 HD23 -0.06 -0.01 -0.05 -0.04 0.89 0.73 1ll6A1 GLY 162 H -0.49 0.27 -0.35 -0.55 8.43 7.30 1ll6A1 GLY 162 HA2 -1.89 0.10 0.12 -0.51 4.01 1.83 1ll6A1 GLY 162 HA3 -0.63 0.04 0.31 -0.51 4.01 3.21 1ll6A1 PHE 163 H -0.18 0.40 0.05 -0.55 8.34 8.07 1ll6A1 PHE 163 HA -0.05 0.12 0.58 -0.75 4.62 4.51 1ll6A1 PHE 163 HB2 -0.11 -0.01 0.08 -0.04 3.15 3.07 1ll6A1 PHE 163 HB3 -0.01 -0.08 -0.03 -0.04 3.06 2.90 1ll6A1 PHE 163 HD2 -0.09 0.02 -0.34 -0.04 7.28 6.83 1ll6A1 PHE 163 HE2 -0.12 -0.06 -0.13 -0.04 7.38 7.03 1ll6A1 PHE 163 HZ -0.45 -0.10 -0.09 -0.04 7.32 6.63 1ll6A1 ASP 164 H 0.29 0.34 0.35 -0.55 8.40 8.83 1ll6A1 ASP 164 HA 0.57 0.17 0.63 -0.75 4.63 5.24 1ll6A1 ASP 164 HB2 0.26 0.08 0.24 -0.04 2.71 3.25 1ll6A1 ASP 164 HB3 0.28 -0.01 0.17 -0.04 2.70 3.10 1ll6A1 GLY 165 H 0.23 0.14 0.08 -0.55 8.43 8.34 1ll6A1 GLY 165 HA2 0.16 0.09 0.28 -0.51 4.01 4.02 1ll6A1 GLY 165 HA3 0.15 0.11 0.63 -0.51 4.01 4.40 1ll6A1 ILE 166 H 0.04 0.62 0.36 -0.55 8.25 8.73 1ll6A1 ILE 166 HA -0.04 0.17 1.09 -0.75 4.18 4.65 1ll6A1 ILE 166 HB 0.03 -0.02 0.05 -0.04 1.89 1.91 1ll6A1 ILE 166 HG12 0.04 0.07 0.02 -0.04 1.49 1.58 1ll6A1 ILE 166 HG13 0.07 -0.02 0.09 -0.04 1.21 1.30 1ll6A1 ILE 166 HG23 -0.08 -0.02 -0.19 -0.04 0.93 0.60 1ll6A1 ILE 166 HD13 0.14 -0.03 -0.08 -0.04 0.88 0.88 1ll6A1 ASP 167 H 0.05 0.76 0.27 -0.55 8.40 8.94 1ll6A1 ASP 167 HA 0.04 0.36 0.90 -0.75 4.63 5.19 1ll6A1 ASP 167 HB2 0.01 0.03 -0.28 -0.04 2.71 2.43 1ll6A1 ASP 167 HB3 0.11 -0.10 -0.15 -0.04 2.70 2.52 1ll6A1 ILE 168 H 0.15 0.65 0.36 -0.55 8.25 8.85 1ll6A1 ILE 168 HA 0.36 0.17 0.86 -0.75 4.18 4.81 1ll6A1 ILE 168 HB 0.23 0.07 0.17 -0.04 1.89 2.32 1ll6A1 ILE 168 HG12 0.23 -0.01 -0.06 -0.04 1.49 1.61 1ll6A1 ILE 168 HG13 0.48 -0.00 -0.10 -0.04 1.21 1.54 1ll6A1 ILE 168 HG23 0.03 -0.04 -0.12 -0.04 0.93 0.76 1ll6A1 ILE 168 HD13 0.23 0.01 -0.12 -0.04 0.88 0.96 1ll6A1 ASN 169 H 0.37 0.77 0.26 -0.55 8.53 9.38 1ll6A1 ASN 169 HA 0.20 0.24 0.88 -0.75 4.76 5.32 1ll6A1 ASN 169 HB2 0.52 0.04 -0.22 -0.04 2.88 3.18 1ll6A1 ASN 169 HB3 0.15 -0.13 0.08 -0.04 2.79 2.85 1ll6A1 ASN 169 HD21 0.04 0.02 -0.06 -0.04 7.03 6.99 1ll6A1 ASN 169 HD22 0.01 -0.06 -0.03 -0.04 7.74 7.62 1ll6A1 TRP 170 H -0.02 0.28 -0.05 -0.55 7.97 7.63 1ll6A1 TRP 170 HA -0.46 0.13 0.81 -0.75 4.62 4.35 1ll6A1 TRP 170 HB2 -1.65 0.01 -0.05 -0.04 3.23 1.51 1ll6A1 TRP 170 HB3 -1.03 0.04 0.10 -0.04 3.23 2.30 1ll6A1 TRP 170 HD1 -0.32 0.04 -0.58 -0.04 7.22 6.31 1ll6A1 TRP 170 HE1 -0.16 0.05 -0.35 -0.04 10.20 9.70 1ll6A1 TRP 170 HE3 -1.40 0.04 -0.08 -0.04 7.59 6.11 1ll6A1 TRP 170 HZ2 -0.10 -0.06 -0.05 -0.04 7.44 7.19 1ll6A1 TRP 170 HZ3 -0.23 0.07 -0.20 -0.04 7.13 6.73 1ll6A1 TRP 170 HH2 -0.10 0.03 -0.10 -0.04 7.19 6.98 1ll6A1 GLU 171 H -0.07 0.23 -0.08 -0.55 8.60 8.13 1ll6A1 GLU 171 HA -1.06 0.19 0.96 -0.75 4.29 3.63 1ll6A1 GLU 171 HB2 -0.40 -0.03 0.11 -0.04 2.09 1.73 1ll6A1 GLU 171 HB3 -1.03 0.04 0.00 -0.04 1.99 0.96 1ll6A1 GLU 171 HG2 0.16 -0.01 -0.05 -0.04 2.34 2.40 1ll6A1 GLU 171 HG3 -0.46 0.08 -0.12 -0.04 2.34 1.80 1ll6A1 TYR 172 H 0.01 0.27 0.07 -0.55 8.29 8.09 1ll6A1 TYR 172 HA -0.20 0.43 0.13 -0.75 4.56 4.16 1ll6A1 TYR 172 HB2 -0.07 0.02 -0.06 -0.04 3.06 2.90 1ll6A1 TYR 172 HB3 -0.12 0.11 -0.07 -0.04 2.98 2.86 1ll6A1 TYR 172 HD2 0.04 0.09 -0.04 -0.04 7.15 7.20 1ll6A1 TYR 172 HE2 0.27 0.02 -0.06 -0.04 6.85 7.04 1ll6A1 PRO 173 HA -0.85 -0.02 0.35 -0.51 4.44 3.41 1ll6A1 PRO 173 HB2 -0.45 0.03 0.02 -0.04 2.28 1.85 1ll6A1 PRO 173 HB3 -0.98 0.03 -0.31 -0.04 2.02 0.72 1ll6A1 PRO 173 HG2 -0.71 0.07 0.00 -0.04 2.03 1.35 1ll6A1 PRO 173 HG3 -3.19 0.02 -0.04 -0.04 2.03 -1.22 1ll6A1 PRO 173 HD2 -0.35 0.13 0.10 -0.04 3.68 3.52 1ll6A1 PRO 173 HD3 -1.03 0.27 0.06 -0.04 3.65 2.90 1ll6A1 GLU 174 H -0.01 0.17 0.31 -0.55 8.60 8.53 1ll6A1 GLU 174 HA -0.03 0.10 -0.13 -0.75 4.29 3.47 1ll6A1 GLU 174 HB2 0.02 0.01 0.19 -0.04 2.09 2.27 1ll6A1 GLU 174 HB3 0.04 0.09 0.19 -0.04 1.99 2.27 1ll6A1 GLU 174 HG2 0.08 -0.09 0.09 -0.04 2.34 2.38 1ll6A1 GLU 174 HG3 0.03 -0.02 -0.03 -0.04 2.34 2.29 1ll6A1 ASP 175 H -0.06 0.31 -0.10 -0.55 8.40 8.00 1ll6A1 ASP 175 HA -0.02 0.21 0.67 -0.75 4.63 4.74 1ll6A1 ASP 175 HB2 0.00 -0.09 0.09 -0.04 2.71 2.67 1ll6A1 ASP 175 HB3 0.00 0.23 0.02 -0.04 2.70 2.92 1ll6A1 GLU 176 H -0.01 0.23 0.18 -0.55 8.60 8.45 1ll6A1 GLU 176 HA -0.01 0.17 0.40 -0.75 4.29 4.10 1ll6A1 GLU 176 HB2 -0.00 0.09 0.20 -0.04 2.09 2.33 1ll6A1 GLU 176 HB3 0.00 -0.06 0.19 -0.04 1.99 2.08 1ll6A1 GLU 176 HG2 0.01 0.02 0.04 -0.04 2.34 2.37 1ll6A1 GLU 176 HG3 0.01 -0.01 -0.07 -0.04 2.34 2.22 1ll6A1 LYS 177 H 0.01 0.07 -0.20 -0.55 8.42 7.75 1ll6A1 LYS 177 HA 0.02 0.12 0.48 -0.75 4.32 4.19 1ll6A1 LYS 177 HB2 0.02 0.05 0.07 -0.04 1.87 1.98 1ll6A1 LYS 177 HB3 0.03 -0.06 0.08 -0.04 1.79 1.80 1ll6A1 LYS 177 HG2 0.04 0.02 -0.03 -0.04 1.46 1.45 1ll6A1 LYS 177 HG3 0.06 0.00 -0.24 -0.04 1.46 1.24 1ll6A1 LYS 177 HD2 0.04 -0.04 0.03 -0.04 1.69 1.68 1ll6A1 LYS 177 HD3 0.03 0.02 0.02 -0.04 1.68 1.70 1ll6A1 LYS 177 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 1ll6A1 LYS 177 HE3 0.06 -0.01 -0.07 -0.04 2.99 2.94 1ll6A1 GLN 178 H 0.01 0.12 -0.14 -0.55 8.47 7.92 1ll6A1 GLN 178 HA 0.14 0.07 0.26 -0.75 4.36 4.08 1ll6A1 GLN 178 HB2 -0.08 0.01 -0.12 -0.04 2.15 1.92 1ll6A1 GLN 178 HB3 -0.19 -0.04 -0.04 -0.04 2.02 1.71 1ll6A1 GLN 178 HG2 0.21 0.06 -0.02 -0.04 2.40 2.61 1ll6A1 GLN 178 HG3 0.08 -0.02 -0.03 -0.04 2.39 2.38 1ll6A1 GLN 178 HE21 0.11 0.06 0.01 -0.04 6.97 7.10 1ll6A1 GLN 178 HE22 0.09 0.02 -0.04 -0.04 7.69 7.72 1ll6A1 ALA 179 H -0.06 0.60 -0.23 -0.55 8.40 8.17 1ll6A1 ALA 179 HA -0.09 -0.02 0.29 -0.75 4.34 3.76 1ll6A1 ALA 179 HB3 -0.03 0.06 0.05 -0.04 1.41 1.45 1ll6A1 ASN 180 H 0.01 0.53 -0.07 -0.55 8.53 8.46 1ll6A1 ASN 180 HA 0.03 -0.00 0.47 -0.75 4.76 4.51 1ll6A1 ASN 180 HB2 0.03 0.12 0.30 -0.04 2.88 3.28 1ll6A1 ASN 180 HB3 0.04 -0.01 0.05 -0.04 2.79 2.82 1ll6A1 ASN 180 HD21 0.02 -0.00 0.03 -0.04 7.03 7.04 1ll6A1 ASN 180 HD22 0.03 -0.00 0.03 -0.04 7.74 7.75 1ll6A1 ASP 181 H 0.07 0.61 -0.13 -0.55 8.40 8.41 1ll6A1 ASP 181 HA 0.09 0.02 0.32 -0.75 4.63 4.30 1ll6A1 ASP 181 HB2 0.24 0.02 0.03 -0.04 2.71 2.96 1ll6A1 ASP 181 HB3 0.17 0.08 -0.10 -0.04 2.70 2.81 1ll6A1 PHE 182 H 0.15 0.53 -0.31 -0.55 8.34 8.16 1ll6A1 PHE 182 HA 0.11 -0.03 0.43 -0.75 4.62 4.37 1ll6A1 PHE 182 HB2 -0.42 0.04 0.09 -0.04 3.15 2.81 1ll6A1 PHE 182 HB3 -0.17 0.14 0.10 -0.04 3.06 3.08 1ll6A1 PHE 182 HD2 -0.12 -0.02 0.05 -0.04 7.28 7.14 1ll6A1 PHE 182 HE2 -0.09 0.01 -0.02 -0.04 7.38 7.23 1ll6A1 PHE 182 HZ -0.07 -0.02 -0.04 -0.04 7.32 7.15 1ll6A1 VAL 183 H 0.05 0.43 -0.13 -0.55 8.24 8.05 1ll6A1 VAL 183 HA -0.09 0.04 0.52 -0.75 4.13 3.86 1ll6A1 VAL 183 HB 0.03 0.15 0.22 -0.04 2.12 2.48 1ll6A1 VAL 183 HG13 0.13 -0.01 -0.12 -0.04 0.97 0.93 1ll6A1 VAL 183 HG23 0.02 0.03 0.09 -0.04 0.95 1.04 1ll6A1 LEU 184 H 0.02 0.46 -0.07 -0.55 8.37 8.24 1ll6A1 LEU 184 HA -0.09 -0.01 0.24 -0.75 4.35 3.74 1ll6A1 LEU 184 HB2 0.04 0.16 0.18 -0.04 1.64 1.98 1ll6A1 LEU 184 HB3 0.00 -0.05 0.04 -0.04 1.64 1.59 1ll6A1 LEU 184 HG 0.03 0.18 0.05 -0.04 1.64 1.86 1ll6A1 LEU 184 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.88 1ll6A1 LEU 184 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.79 1ll6A1 LEU 185 H 0.06 0.58 -0.13 -0.55 8.37 8.34 1ll6A1 LEU 185 HA -0.01 0.01 0.42 -0.75 4.35 4.02 1ll6A1 LEU 185 HB2 0.07 0.09 0.09 -0.04 1.64 1.86 1ll6A1 LEU 185 HB3 0.18 0.04 0.11 -0.04 1.64 1.93 1ll6A1 LEU 185 HG -0.23 -0.03 -0.07 -0.04 1.64 1.27 1ll6A1 LEU 185 HD13 -0.32 -0.01 0.01 -0.04 0.93 0.57 1ll6A1 LEU 185 HD23 -0.58 -0.01 -0.07 -0.04 0.89 0.18 1ll6A1 LEU 186 H -0.08 0.48 -0.16 -0.55 8.37 8.07 1ll6A1 LEU 186 HA -0.06 -0.04 0.34 -0.75 4.35 3.83 1ll6A1 LEU 186 HB2 -0.26 0.29 0.27 -0.04 1.64 1.90 1ll6A1 LEU 186 HB3 -0.19 0.04 0.02 -0.04 1.64 1.48 1ll6A1 LEU 186 HG -0.21 0.04 -0.07 -0.04 1.64 1.36 1ll6A1 LEU 186 HD13 -0.02 -0.03 -0.04 -0.04 0.93 0.80 1ll6A1 LEU 186 HD23 -0.80 0.01 -0.03 -0.04 0.89 0.03 1ll6A1 LYS 187 H -0.48 0.72 -0.08 -0.55 8.42 8.02 1ll6A1 LYS 187 HA -1.11 0.04 0.41 -0.75 4.32 2.91 1ll6A1 LYS 187 HB2 -0.98 0.03 0.01 -0.04 1.87 0.88 1ll6A1 LYS 187 HB3 -0.32 0.09 0.09 -0.04 1.79 1.60 1ll6A1 LYS 187 HG2 -0.15 -0.01 -0.25 -0.04 1.46 1.01 1ll6A1 LYS 187 HG3 -0.23 -0.00 0.00 -0.04 1.46 1.19 1ll6A1 LYS 187 HD2 0.00 -0.00 -0.06 -0.04 1.69 1.59 1ll6A1 LYS 187 HD3 -0.06 -0.03 -0.04 -0.04 1.68 1.51 1ll6A1 LYS 187 HE2 0.10 0.03 -0.03 -0.04 2.99 3.05 1ll6A1 LYS 187 HE3 0.06 -0.03 -0.03 -0.04 2.99 2.95 1ll6A1 ALA 188 H -0.12 0.60 -0.18 -0.55 8.40 8.15 1ll6A1 ALA 188 HA -0.02 -0.02 0.46 -0.75 4.34 4.01 1ll6A1 ALA 188 HB3 0.02 0.04 0.13 -0.04 1.41 1.55 1ll6A1 CYS 189 H 0.02 0.71 0.01 -0.55 8.50 8.69 1ll6A1 CYS 189 HA 0.09 -0.05 0.41 -0.75 4.58 4.28 1ll6A1 CYS 189 HB2 0.07 0.14 0.18 -0.04 2.97 3.32 1ll6A1 CYS 189 HB3 0.10 -0.02 -0.01 -0.04 2.97 3.00 1ll6A1 ARG 190 H -0.02 0.70 -0.09 -0.55 8.46 8.49 1ll6A1 ARG 190 HA 0.08 0.03 0.50 -0.75 4.34 4.20 1ll6A1 ARG 190 HB2 0.10 0.08 0.16 -0.04 1.90 2.20 1ll6A1 ARG 190 HB3 0.00 0.05 0.25 -0.04 1.80 2.06 1ll6A1 ARG 190 HG2 0.40 -0.03 0.04 -0.04 1.67 2.04 1ll6A1 ARG 190 HG3 0.15 -0.07 -0.18 -0.04 1.67 1.54 1ll6A1 ARG 190 HD2 0.14 0.34 0.15 -0.04 3.22 3.81 1ll6A1 ARG 190 HD3 0.13 -0.02 0.03 -0.04 3.22 3.32 1ll6A1 GLU 191 H 0.02 0.70 -0.01 -0.55 8.60 8.76 1ll6A1 GLU 191 HA 0.07 -0.01 0.34 -0.75 4.29 3.94 1ll6A1 GLU 191 HB2 0.02 0.14 0.23 -0.04 2.09 2.45 1ll6A1 GLU 191 HB3 0.04 -0.10 0.04 -0.04 1.99 1.93 1ll6A1 GLU 191 HG2 0.06 -0.06 0.07 -0.04 2.34 2.37 1ll6A1 GLU 191 HG3 0.02 0.30 0.16 -0.04 2.34 2.78 1ll6A1 ALA 192 H 0.05 0.53 -0.27 -0.55 8.40 8.16 1ll6A1 ALA 192 HA 0.07 -0.03 0.37 -0.75 4.34 4.00 1ll6A1 ALA 192 HB3 0.04 0.03 0.09 -0.04 1.41 1.53 1ll6A1 LEU 193 H 0.08 0.59 0.04 -0.55 8.37 8.53 1ll6A1 LEU 193 HA 0.10 -0.02 0.34 -0.75 4.35 4.01 1ll6A1 LEU 193 HB2 0.12 0.18 0.22 -0.04 1.64 2.12 1ll6A1 LEU 193 HB3 0.23 -0.01 0.02 -0.04 1.64 1.84 1ll6A1 LEU 193 HG 0.01 -0.02 0.01 -0.04 1.64 1.60 1ll6A1 LEU 193 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 1ll6A1 LEU 193 HD23 0.13 -0.04 -0.13 -0.04 0.89 0.82 1ll6A1 ASP 194 H 0.13 0.63 -0.20 -0.55 8.40 8.41 1ll6A1 ASP 194 HA 0.16 0.00 0.45 -0.75 4.63 4.49 1ll6A1 ASP 194 HB2 0.10 0.12 0.16 -0.04 2.71 3.05 1ll6A1 ASP 194 HB3 0.09 -0.07 0.01 -0.04 2.70 2.69 1ll6A1 ALA 195 H 0.12 0.65 -0.03 -0.55 8.40 8.59 1ll6A1 ALA 195 HA 0.08 -0.04 0.41 -0.75 4.34 4.03 1ll6A1 ALA 195 HB3 0.09 0.03 0.15 -0.04 1.41 1.64 1ll6A1 TYR 196 H 0.26 0.46 -0.22 -0.55 8.29 8.23 1ll6A1 TYR 196 HA 0.15 -0.04 0.39 -0.75 4.56 4.30 1ll6A1 TYR 196 HB2 0.04 -0.05 0.08 -0.04 3.06 3.08 1ll6A1 TYR 196 HB3 0.09 0.24 0.14 -0.04 2.98 3.42 1ll6A1 TYR 196 HD2 -0.02 0.02 -0.09 -0.04 7.15 7.03 1ll6A1 TYR 196 HE2 -0.18 0.01 -0.05 -0.04 6.85 6.60 1ll6A1 SER 197 H 0.32 0.50 -0.02 -0.55 8.46 8.71 1ll6A1 SER 197 HA 0.21 0.10 0.42 -0.75 4.49 4.46 1ll6A1 SER 197 HB2 0.14 0.09 0.17 -0.04 3.95 4.31 1ll6A1 SER 197 HB3 0.09 -0.02 -0.02 -0.04 3.93 3.95 1ll6A1 ALA 198 H 0.10 0.58 -0.16 -0.55 8.40 8.38 1ll6A1 ALA 198 HA 0.02 -0.02 0.33 -0.75 4.34 3.91 1ll6A1 ALA 198 HB3 0.04 0.03 0.14 -0.04 1.41 1.58 1ll6A1 LYS 199 H 0.01 0.50 -0.15 -0.55 8.42 8.22 1ll6A1 LYS 199 HA -0.14 -0.07 0.35 -0.75 4.32 3.70 1ll6A1 LYS 199 HB2 -0.11 0.25 0.05 -0.04 1.87 2.01 1ll6A1 LYS 199 HB3 -0.42 -0.11 0.08 -0.04 1.79 1.30 1ll6A1 LYS 199 HG2 -0.04 -0.11 0.03 -0.04 1.46 1.31 1ll6A1 LYS 199 HG3 0.03 0.21 0.04 -0.04 1.46 1.70 1ll6A1 LYS 199 HD2 0.14 -0.06 -0.07 -0.04 1.69 1.66 1ll6A1 LYS 199 HD3 0.13 0.06 -0.01 -0.04 1.68 1.82 1ll6A1 LYS 199 HE2 0.03 -0.06 -0.01 -0.04 2.99 2.91 1ll6A1 LYS 199 HE3 0.11 -0.04 -0.02 -0.04 2.99 3.00 1ll6A1 HIS 200 H -0.00 0.51 -0.70 -0.55 8.41 7.68 1ll6A1 HIS 200 HA -0.09 0.07 0.77 -0.75 4.63 4.63 1ll6A1 HIS 200 HB2 -0.16 0.08 0.14 -0.04 3.26 3.28 1ll6A1 HIS 200 HB3 -0.10 -0.12 0.13 -0.04 3.20 3.06 1ll6A1 HIS 200 HD2 -0.10 -0.07 0.01 -0.04 6.97 6.77 1ll6A1 HIS 200 HE1 -0.33 -0.09 -0.06 -0.04 7.75 7.22 1ll6A1 PRO 201 HA 0.00 0.12 0.24 -0.51 4.44 4.30 1ll6A1 PRO 201 HB2 -0.02 -0.06 0.05 -0.04 2.28 2.21 1ll6A1 PRO 201 HB3 -0.01 -0.03 0.11 -0.04 2.02 2.05 1ll6A1 PRO 201 HG2 -0.03 -0.09 0.08 -0.04 2.03 1.95 1ll6A1 PRO 201 HG3 -0.02 0.27 0.17 -0.04 2.03 2.40 1ll6A1 PRO 201 HD2 -0.05 -0.03 0.04 -0.04 3.68 3.60 1ll6A1 PRO 201 HD3 -0.10 0.22 -0.37 -0.04 3.65 3.36 1ll6A1 ASN 202 H 0.00 0.05 -0.34 -0.55 8.53 7.70 1ll6A1 ASN 202 HA -0.01 0.08 0.57 -0.75 4.76 4.65 1ll6A1 ASN 202 HB2 0.01 -0.00 0.00 -0.04 2.88 2.85 1ll6A1 ASN 202 HB3 -0.00 -0.02 0.18 -0.04 2.79 2.91 1ll6A1 ASN 202 HD21 -0.01 -0.05 -0.00 -0.04 7.03 6.93 1ll6A1 ASN 202 HD22 -0.01 0.05 0.03 -0.04 7.74 7.78 1ll6A1 GLY 203 H 0.01 0.51 -0.39 -0.55 8.43 8.02 1ll6A1 GLY 203 HA2 -0.02 0.09 0.93 -0.51 4.01 4.49 1ll6A1 GLY 203 HA3 0.01 0.01 0.35 -0.51 4.01 3.87 1ll6A1 LYS 204 H -0.13 0.07 0.16 -0.55 8.42 7.97 1ll6A1 LYS 204 HA -0.16 0.13 0.71 -0.75 4.32 4.24 1ll6A1 LYS 204 HB2 -0.34 -0.06 0.06 -0.04 1.87 1.48 1ll6A1 LYS 204 HB3 -0.25 0.12 0.10 -0.04 1.79 1.72 1ll6A1 LYS 204 HG2 -0.09 0.03 -0.15 -0.04 1.46 1.21 1ll6A1 LYS 204 HG3 -0.09 -0.13 -0.02 -0.04 1.46 1.17 1ll6A1 LYS 204 HD2 -0.04 -0.02 -0.61 -0.04 1.69 0.98 1ll6A1 LYS 204 HD3 -0.05 0.18 -0.12 -0.04 1.68 1.65 1ll6A1 LYS 204 HE2 -0.04 -0.05 -0.07 -0.04 2.99 2.79 1ll6A1 LYS 204 HE3 -0.04 -0.12 -0.01 -0.04 2.99 2.78 1ll6A1 LYS 205 H -0.20 0.09 0.17 -0.55 8.42 7.93 1ll6A1 LYS 205 HA -0.17 0.09 0.73 -0.75 4.32 4.22 1ll6A1 LYS 205 HB2 -0.07 -0.00 0.08 -0.04 1.87 1.84 1ll6A1 LYS 205 HB3 -0.01 0.01 0.10 -0.04 1.79 1.85 1ll6A1 LYS 205 HG2 -0.06 0.01 0.04 -0.04 1.46 1.42 1ll6A1 LYS 205 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.43 1ll6A1 LYS 205 HD2 0.03 -0.04 0.02 -0.04 1.69 1.67 1ll6A1 LYS 205 HD3 0.01 0.05 -0.02 -0.04 1.68 1.68 1ll6A1 LYS 205 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.89 1ll6A1 LYS 205 HE3 0.02 -0.04 -0.07 -0.04 2.99 2.86 1ll6A1 PHE 206 H 0.14 0.09 0.12 -0.55 8.34 8.14 1ll6A1 PHE 206 HA 0.11 0.29 1.02 -0.75 4.62 5.28 1ll6A1 PHE 206 HB2 0.11 -0.10 0.07 -0.04 3.15 3.18 1ll6A1 PHE 206 HB3 0.10 0.03 0.07 -0.04 3.06 3.22 1ll6A1 PHE 206 HD2 0.19 0.07 0.04 -0.04 7.28 7.55 1ll6A1 PHE 206 HE2 0.20 -0.02 -0.07 -0.04 7.38 7.44 1ll6A1 PHE 206 HZ 0.03 -0.04 -0.01 -0.04 7.32 7.26 1ll6A1 LEU 207 H 0.25 0.51 0.35 -0.55 8.37 8.93 1ll6A1 LEU 207 HA 0.09 0.21 0.79 -0.75 4.35 4.68 1ll6A1 LEU 207 HB2 0.12 -0.09 -0.05 -0.04 1.64 1.58 1ll6A1 LEU 207 HB3 -0.03 -0.05 -0.10 -0.04 1.64 1.42 1ll6A1 LEU 207 HG 0.21 -0.03 -0.12 -0.04 1.64 1.66 1ll6A1 LEU 207 HD13 0.14 0.02 -0.17 -0.04 0.93 0.88 1ll6A1 LEU 207 HD23 0.26 0.03 -0.09 -0.04 0.89 1.05 1ll6A1 LEU 208 H -0.03 0.25 0.26 -0.55 8.37 8.31 1ll6A1 LEU 208 HA -0.01 0.28 1.00 -0.75 4.35 4.86 1ll6A1 LEU 208 HB2 0.04 0.02 -0.00 -0.04 1.64 1.66 1ll6A1 LEU 208 HB3 -0.01 0.12 0.25 -0.04 1.64 1.97 1ll6A1 LEU 208 HG -0.06 -0.05 -0.16 -0.04 1.64 1.32 1ll6A1 LEU 208 HD13 0.05 0.01 0.02 -0.04 0.93 0.97 1ll6A1 LEU 208 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 1ll6A1 THR 209 H -0.10 0.59 0.41 -0.55 8.28 8.63 1ll6A1 THR 209 HA -0.33 0.32 0.97 -0.75 4.39 4.60 1ll6A1 THR 209 HB -0.46 0.02 0.01 -0.04 4.32 3.85 1ll6A1 THR 209 HG23 -1.12 -0.02 -0.29 -0.04 1.22 -0.26 1ll6A1 ILE 210 H -0.16 0.41 0.30 -0.55 8.25 8.25 1ll6A1 ILE 210 HA 0.10 0.21 0.82 -0.75 4.18 4.56 1ll6A1 ILE 210 HB 0.16 0.04 0.03 -0.04 1.89 2.07 1ll6A1 ILE 210 HG12 -0.60 0.06 -0.03 -0.04 1.49 0.88 1ll6A1 ILE 210 HG13 -0.02 -0.10 -0.29 -0.04 1.21 0.76 1ll6A1 ILE 210 HG23 -0.10 -0.02 -0.14 -0.04 0.93 0.62 1ll6A1 ILE 210 HD13 -0.49 0.01 -0.14 -0.04 0.88 0.22 1ll6A1 ALA 211 H 0.25 0.49 0.25 -0.55 8.40 8.84 1ll6A1 ALA 211 HA 0.30 0.21 0.80 -0.75 4.34 4.89 1ll6A1 ALA 211 HB3 0.37 -0.04 0.05 -0.04 1.41 1.75 1ll6A1 SER 212 H 0.30 0.64 0.16 -0.55 8.46 9.02 1ll6A1 SER 212 HA 0.36 0.22 0.83 -0.75 4.49 5.15 1ll6A1 SER 212 HB2 0.69 0.08 -0.05 -0.04 3.95 4.63 1ll6A1 SER 212 HB3 0.65 0.00 -0.23 -0.04 3.93 4.31 1ll6A1 PRO 213 HA 0.24 0.08 0.67 -0.51 4.44 4.92 1ll6A1 PRO 213 HB2 -0.03 -0.03 0.06 -0.04 2.28 2.24 1ll6A1 PRO 213 HB3 0.18 0.04 0.08 -0.04 2.02 2.28 1ll6A1 PRO 213 HG2 0.34 0.03 0.08 -0.04 2.03 2.44 1ll6A1 PRO 213 HG3 0.23 0.06 -0.03 -0.04 2.03 2.24 1ll6A1 PRO 213 HD2 0.44 0.13 0.16 -0.04 3.68 4.37 1ll6A1 PRO 213 HD3 0.39 0.21 0.18 -0.04 3.65 4.38 1ll6A1 ALA 214 H 0.12 0.35 0.24 -0.55 8.40 8.56 1ll6A1 ALA 214 HA 0.16 0.11 0.57 -0.75 4.34 4.43 1ll6A1 ALA 214 HB3 0.22 0.01 0.05 -0.04 1.41 1.65 1ll6A1 GLY 215 H -0.04 0.00 -0.20 -0.55 8.43 7.65 1ll6A1 GLY 215 HA2 -0.04 0.18 0.46 -0.51 4.01 4.09 1ll6A1 GLY 215 HA3 -0.23 -0.02 0.25 -0.51 4.01 3.50 1ll6A1 PRO 216 HA -1.59 0.09 0.30 -0.51 4.44 2.73 1ll6A1 PRO 216 HB2 -0.13 0.00 0.09 -0.04 2.28 2.20 1ll6A1 PRO 216 HB3 -0.16 0.07 0.06 -0.04 2.02 1.94 1ll6A1 PRO 216 HG2 -0.00 0.07 0.10 -0.04 2.03 2.16 1ll6A1 PRO 216 HG3 0.06 0.09 0.07 -0.04 2.03 2.21 1ll6A1 PRO 216 HD2 0.20 0.08 0.22 -0.04 3.68 4.14 1ll6A1 PRO 216 HD3 0.17 0.26 0.34 -0.04 3.65 4.38 1ll6A1 GLN 217 H -0.10 0.14 -0.13 -0.55 8.47 7.83 1ll6A1 GLN 217 HA -0.11 0.09 0.23 -0.75 4.36 3.82 1ll6A1 GLN 217 HB2 -0.03 -0.03 0.01 -0.04 2.15 2.06 1ll6A1 GLN 217 HB3 -0.06 0.03 -0.05 -0.04 2.02 1.90 1ll6A1 GLN 217 HG2 -0.04 0.03 0.03 -0.04 2.40 2.38 1ll6A1 GLN 217 HG3 -0.03 -0.02 0.02 -0.04 2.39 2.31 1ll6A1 GLN 217 HE21 0.02 0.00 -0.01 -0.04 6.97 6.94 1ll6A1 GLN 217 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.63 1ll6A1 ASN 218 H -0.28 0.26 -0.58 -0.55 8.53 7.39 1ll6A1 ASN 218 HA -0.16 0.19 0.88 -0.75 4.76 4.92 1ll6A1 ASN 218 HB2 -0.39 0.04 0.11 -0.04 2.88 2.60 1ll6A1 ASN 218 HB3 -0.36 -0.02 -0.01 -0.04 2.79 2.36 1ll6A1 ASN 218 HD21 -0.14 -0.00 -0.13 -0.04 7.03 6.71 1ll6A1 ASN 218 HD22 -0.15 0.07 -0.09 -0.04 7.74 7.53 1ll6A1 TYR 219 H -0.19 0.47 0.07 -0.55 8.29 8.09 1ll6A1 TYR 219 HA 0.05 -0.03 0.25 -0.75 4.56 4.07 1ll6A1 TYR 219 HB2 0.04 -0.04 0.07 -0.04 3.06 3.09 1ll6A1 TYR 219 HB3 0.23 0.12 0.11 -0.04 2.98 3.40 1ll6A1 TYR 219 HD2 0.10 0.27 -0.24 -0.04 7.15 7.24 1ll6A1 TYR 219 HE2 0.04 0.16 -0.14 -0.04 6.85 6.87 1ll6A1 ASN 220 H -0.20 0.55 -0.37 -0.55 8.53 7.96 1ll6A1 ASN 220 HA 0.13 0.08 0.31 -0.75 4.76 4.52 1ll6A1 ASN 220 HB2 -0.09 0.10 -0.07 -0.04 2.88 2.77 1ll6A1 ASN 220 HB3 -0.01 -0.05 -0.03 -0.04 2.79 2.66 1ll6A1 ASN 220 HD21 -0.05 -0.06 -0.08 -0.04 7.03 6.80 1ll6A1 ASN 220 HD22 -0.11 -0.02 -0.27 -0.04 7.74 7.30 1ll6A1 LYS 221 H -0.01 0.47 -0.42 -0.55 8.42 7.90 1ll6A1 LYS 221 HA -0.01 0.10 0.75 -0.75 4.32 4.41 1ll6A1 LYS 221 HB2 -0.04 0.10 -0.00 -0.04 1.87 1.88 1ll6A1 LYS 221 HB3 -0.03 -0.17 -0.03 -0.04 1.79 1.52 1ll6A1 LYS 221 HG2 -0.03 -0.04 -0.12 -0.04 1.46 1.23 1ll6A1 LYS 221 HG3 -0.05 0.25 0.02 -0.04 1.46 1.63 1ll6A1 LYS 221 HD2 -0.04 -0.01 -0.20 -0.04 1.69 1.39 1ll6A1 LYS 221 HD3 -0.02 -0.14 -0.05 -0.04 1.68 1.42 1ll6A1 LYS 221 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1ll6A1 LYS 221 HE3 -0.03 -0.01 0.00 -0.04 2.99 2.91 1ll6A1 LEU 222 H 0.05 0.30 -0.18 -0.55 8.37 7.99 1ll6A1 LEU 222 HA 0.02 -0.03 0.32 -0.75 4.35 3.91 1ll6A1 LEU 222 HB2 0.08 0.19 0.14 -0.04 1.64 2.00 1ll6A1 LEU 222 HB3 0.10 -0.06 -0.07 -0.04 1.64 1.57 1ll6A1 LEU 222 HG 0.10 0.07 0.01 -0.04 1.64 1.78 1ll6A1 LEU 222 HD13 0.26 -0.00 -0.02 -0.04 0.93 1.12 1ll6A1 LEU 222 HD23 0.05 -0.01 -0.07 -0.04 0.89 0.82 1ll6A1 LYS 223 H 0.02 0.14 0.08 -0.55 8.42 8.11 1ll6A1 LYS 223 HA 0.01 0.19 0.65 -0.75 4.32 4.42 1ll6A1 LYS 223 HB2 0.02 0.04 0.11 -0.04 1.87 1.99 1ll6A1 LYS 223 HB3 0.02 -0.10 0.22 -0.04 1.79 1.90 1ll6A1 LYS 223 HG2 0.02 -0.01 0.04 -0.04 1.46 1.47 1ll6A1 LYS 223 HG3 0.01 0.05 0.04 -0.04 1.46 1.53 1ll6A1 LYS 223 HD2 0.01 0.10 -0.09 -0.04 1.69 1.67 1ll6A1 LYS 223 HD3 0.01 -0.06 -0.10 -0.04 1.68 1.49 1ll6A1 LYS 223 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1ll6A1 LYS 223 HE3 0.01 0.06 -0.02 -0.04 2.99 2.99 1ll6A1 LEU 224 H 0.00 0.60 -0.42 -0.55 8.37 8.00 1ll6A1 LEU 224 HA 0.30 -0.01 0.10 -0.75 4.35 3.98 1ll6A1 LEU 224 HB2 -0.16 0.03 0.08 -0.04 1.64 1.55 1ll6A1 LEU 224 HB3 -0.40 0.04 -0.09 -0.04 1.64 1.15 1ll6A1 LEU 224 HG -0.12 0.19 0.01 -0.04 1.64 1.68 1ll6A1 LEU 224 HD13 -0.73 0.00 -0.05 -0.04 0.93 0.11 1ll6A1 LEU 224 HD23 -0.35 -0.04 -0.06 -0.04 0.89 0.40 1ll6A1 ALA 225 H -0.02 0.18 -0.10 -0.55 8.40 7.91 1ll6A1 ALA 225 HA 0.02 0.10 0.12 -0.75 4.34 3.82 1ll6A1 ALA 225 HB3 -0.02 0.10 0.09 -0.04 1.41 1.54 1ll6A1 GLU 226 H 0.03 0.12 -0.30 -0.55 8.60 7.91 1ll6A1 GLU 226 HA -0.01 0.08 0.34 -0.75 4.29 3.95 1ll6A1 GLU 226 HB2 0.03 -0.02 0.13 -0.04 2.09 2.19 1ll6A1 GLU 226 HB3 0.07 -0.00 0.04 -0.04 1.99 2.06 1ll6A1 GLU 226 HG2 0.02 -0.00 0.01 -0.04 2.34 2.33 1ll6A1 GLU 226 HG3 0.04 -0.03 0.03 -0.04 2.34 2.34 1ll6A1 MET 227 H 0.07 0.52 -0.05 -0.55 8.47 8.45 1ll6A1 MET 227 HA 0.10 -0.02 0.28 -0.75 4.52 4.13 1ll6A1 MET 227 HB2 0.11 0.19 0.02 -0.04 2.15 2.42 1ll6A1 MET 227 HB3 -0.37 -0.05 -0.06 -0.04 2.03 1.51 1ll6A1 MET 227 HG2 -0.31 -0.02 -0.14 -0.04 2.63 2.12 1ll6A1 MET 227 HG3 -0.04 0.10 -0.03 -0.04 2.56 2.56 1ll6A1 MET 227 HE3 -0.63 0.00 -0.12 -0.04 2.10 1.32 1ll6A1 ASP 228 H 0.23 0.47 -0.34 -0.55 8.40 8.21 1ll6A1 ASP 228 HA 0.33 -0.04 0.26 -0.75 4.63 4.42 1ll6A1 ASP 228 HB2 0.44 -0.06 -0.05 -0.04 2.71 3.00 1ll6A1 ASP 228 HB3 0.14 0.20 0.06 -0.04 2.70 3.06 1ll6A1 LYS 229 H -0.09 0.39 -0.29 -0.55 8.42 7.87 1ll6A1 LYS 229 HA -0.12 0.03 0.31 -0.75 4.32 3.78 1ll6A1 LYS 229 HB2 -0.71 0.09 0.11 -0.04 1.87 1.32 1ll6A1 LYS 229 HB3 -0.37 -0.09 0.09 -0.04 1.79 1.39 1ll6A1 LYS 229 HG2 -0.11 -0.06 0.07 -0.04 1.46 1.32 1ll6A1 LYS 229 HG3 -0.11 0.29 0.21 -0.04 1.46 1.81 1ll6A1 LYS 229 HD2 -0.17 0.01 0.10 -0.04 1.69 1.59 1ll6A1 LYS 229 HD3 -0.17 -0.06 0.04 -0.04 1.68 1.44 1ll6A1 LYS 229 HE2 -0.04 -0.07 0.00 -0.04 2.99 2.84 1ll6A1 LYS 229 HE3 -0.05 0.01 -0.00 -0.04 2.99 2.90 1ll6A1 TYR 230 H -0.17 0.40 -0.42 -0.55 8.29 7.55 1ll6A1 TYR 230 HA -0.01 0.12 0.65 -0.75 4.56 4.56 1ll6A1 TYR 230 HB2 -0.12 0.07 -0.02 -0.04 3.06 2.95 1ll6A1 TYR 230 HB3 -0.05 -0.06 -0.05 -0.04 2.98 2.78 1ll6A1 TYR 230 HD2 -0.05 0.03 -0.01 -0.04 7.15 7.08 1ll6A1 TYR 230 HE2 -0.01 -0.05 -0.07 -0.04 6.85 6.68 1ll6A1 LEU 231 H -0.03 0.39 -0.13 -0.55 8.37 8.06 1ll6A1 LEU 231 HA -0.09 0.09 0.62 -0.75 4.35 4.21 1ll6A1 LEU 231 HB2 -0.22 0.04 0.01 -0.04 1.64 1.43 1ll6A1 LEU 231 HB3 -0.37 0.02 -0.10 -0.04 1.64 1.14 1ll6A1 LEU 231 HG -0.29 0.07 -0.15 -0.04 1.64 1.24 1ll6A1 LEU 231 HD13 -1.31 -0.05 -0.26 -0.04 0.93 -0.73 1ll6A1 LEU 231 HD23 -0.32 -0.02 -0.23 -0.04 0.89 0.27 1ll6A1 ASP 232 H -0.09 0.55 0.42 -0.55 8.40 8.73 1ll6A1 ASP 232 HA 0.09 0.11 0.58 -0.75 4.63 4.65 1ll6A1 ASP 232 HB2 -0.17 0.04 0.21 -0.04 2.71 2.74 1ll6A1 ASP 232 HB3 0.15 0.00 -0.03 -0.04 2.70 2.79 1ll6A1 PHE 233 H -0.19 0.23 0.19 -0.55 8.34 8.01 1ll6A1 PHE 233 HA 0.25 0.21 0.43 -0.75 4.62 4.76 1ll6A1 PHE 233 HB2 0.14 0.06 0.00 -0.04 3.15 3.31 1ll6A1 PHE 233 HB3 0.08 0.19 -0.04 -0.04 3.06 3.25 1ll6A1 PHE 233 HD2 0.03 0.04 -0.43 -0.04 7.28 6.88 1ll6A1 PHE 233 HE2 -0.26 -0.03 -0.25 -0.04 7.38 6.81 1ll6A1 PHE 233 HZ -0.56 -0.04 -0.24 -0.04 7.32 6.44 1ll6A1 TRP 234 H 0.64 0.91 0.34 -0.55 7.97 9.31 1ll6A1 TRP 234 HA 0.12 0.11 0.91 -0.75 4.62 5.00 1ll6A1 TRP 234 HB2 0.19 0.00 0.08 -0.04 3.23 3.45 1ll6A1 TRP 234 HB3 0.21 -0.09 -0.11 -0.04 3.23 3.19 1ll6A1 TRP 234 HD1 0.12 0.11 -0.20 -0.04 7.22 7.21 1ll6A1 TRP 234 HE1 0.02 0.09 -0.12 -0.04 10.20 10.15 1ll6A1 TRP 234 HE3 0.26 -0.08 -0.15 -0.04 7.59 7.58 1ll6A1 TRP 234 HZ2 -0.08 0.11 -0.13 -0.04 7.44 7.29 1ll6A1 TRP 234 HZ3 -0.06 -0.06 -0.11 -0.04 7.13 6.86 1ll6A1 TRP 234 HH2 -0.17 -0.08 -0.08 -0.04 7.19 6.82 1ll6A1 ASN 235 H 0.31 0.62 0.24 -0.55 8.53 9.15 1ll6A1 ASN 235 HA 0.26 0.22 0.81 -0.75 4.76 5.30 1ll6A1 ASN 235 HB2 0.30 -0.10 0.18 -0.04 2.88 3.22 1ll6A1 ASN 235 HB3 0.27 -0.04 -0.11 -0.04 2.79 2.88 1ll6A1 ASN 235 HD21 0.13 0.03 -0.27 -0.04 7.03 6.88 1ll6A1 ASN 235 HD22 0.17 0.02 -0.28 -0.04 7.74 7.60 1ll6A1 LEU 236 H 0.10 0.63 0.14 -0.55 8.37 8.70 1ll6A1 LEU 236 HA 0.09 0.04 0.47 -0.75 4.35 4.20 1ll6A1 LEU 236 HB2 -0.14 0.06 -0.04 -0.04 1.64 1.47 1ll6A1 LEU 236 HB3 -0.09 -0.04 0.14 -0.04 1.64 1.61 1ll6A1 LEU 236 HG -0.11 -0.05 -0.37 -0.04 1.64 1.07 1ll6A1 LEU 236 HD13 -0.37 0.02 -0.35 -0.04 0.93 0.19 1ll6A1 LEU 236 HD23 -0.35 0.01 -0.10 -0.04 0.89 0.40 1ll6A1 MET 237 H 0.05 0.71 0.27 -0.55 8.47 8.94 1ll6A1 MET 237 HA -0.58 -0.01 0.44 -0.75 4.52 3.62 1ll6A1 MET 237 HB2 0.01 0.01 0.25 -0.04 2.15 2.37 1ll6A1 MET 237 HB3 -0.25 -0.06 0.04 -0.04 2.03 1.72 1ll6A1 MET 237 HG2 0.21 -0.05 -0.09 -0.04 2.63 2.66 1ll6A1 MET 237 HG3 0.18 0.12 -0.04 -0.04 2.56 2.78 1ll6A1 MET 237 HE3 0.26 -0.01 -0.39 -0.04 2.10 1.92 1ll6A1 ALA 238 H -0.54 0.32 0.09 -0.55 8.40 7.73 1ll6A1 ALA 238 HA -0.01 0.09 0.73 -0.75 4.34 4.39 1ll6A1 ALA 238 HB3 -0.08 0.10 0.14 -0.04 1.41 1.53 1ll6A1 TYR 239 H -0.54 0.45 -0.26 -0.55 8.29 7.39 1ll6A1 TYR 239 HA -0.70 0.21 0.61 -0.75 4.56 3.92 1ll6A1 TYR 239 HB2 -0.02 -0.13 0.06 -0.04 3.06 2.93 1ll6A1 TYR 239 HB3 -0.17 0.13 -0.00 -0.04 2.98 2.90 1ll6A1 TYR 239 HD2 -0.01 0.08 -0.47 -0.04 7.15 6.70 1ll6A1 TYR 239 HE2 0.04 0.01 -0.21 -0.04 6.85 6.66 1ll6A1 ASP 240 H 0.13 0.08 0.15 -0.55 8.40 8.22 1ll6A1 ASP 240 HA 0.32 0.06 0.38 -0.75 4.63 4.63 1ll6A1 ASP 240 HB2 0.12 0.11 0.16 -0.04 2.71 3.06 1ll6A1 ASP 240 HB3 0.31 0.00 0.13 -0.04 2.70 3.10 1ll6A1 PHE 241 H 0.10 0.51 0.06 -0.55 8.34 8.46 1ll6A1 PHE 241 HA 0.01 0.09 0.50 -0.75 4.62 4.47 1ll6A1 PHE 241 HB2 0.21 -0.05 -0.01 -0.04 3.15 3.26 1ll6A1 PHE 241 HB3 0.44 -0.06 -0.07 -0.04 3.06 3.32 1ll6A1 PHE 241 HD2 -0.02 -0.04 -0.37 -0.04 7.28 6.81 1ll6A1 PHE 241 HE2 -0.04 0.11 -0.17 -0.04 7.38 7.24 1ll6A1 PHE 241 HZ -0.05 0.01 -0.21 -0.04 7.32 7.03 1ll6A1 SER 242 H 0.27 -0.03 0.04 -0.55 8.46 8.19 1ll6A1 SER 242 HA -0.01 0.27 0.68 -0.75 4.49 4.67 1ll6A1 SER 242 HB2 0.06 -0.00 -0.01 -0.04 3.95 3.95 1ll6A1 SER 242 HB3 0.06 0.13 -0.16 -0.04 3.93 3.91 1ll6A1 GLY 243 H -0.85 0.38 0.14 -0.55 8.43 7.56 1ll6A1 GLY 243 HA2 -0.72 0.13 0.25 -0.51 4.01 3.17 1ll6A1 GLY 243 HA3 -1.63 0.06 0.50 -0.51 4.01 2.43 1ll6A1 SER 244 H -0.21 0.17 0.14 -0.55 8.46 8.02 1ll6A1 SER 244 HA 0.33 0.11 0.21 -0.75 4.49 4.38 1ll6A1 SER 244 HB2 0.21 0.04 0.02 -0.04 3.95 4.18 1ll6A1 SER 244 HB3 0.13 -0.00 0.11 -0.04 3.93 4.13 1ll6A1 TRP 245 H 0.49 -0.01 -0.36 -0.55 7.97 7.54 1ll6A1 TRP 245 HA 0.12 0.09 0.58 -0.75 4.62 4.66 1ll6A1 TRP 245 HB2 0.10 0.03 0.06 -0.04 3.23 3.38 1ll6A1 TRP 245 HB3 0.08 -0.05 0.04 -0.04 3.23 3.26 1ll6A1 TRP 245 HD1 0.14 0.01 -0.23 -0.04 7.22 7.11 1ll6A1 TRP 245 HE1 0.16 0.14 -0.21 -0.04 10.20 10.25 1ll6A1 TRP 245 HE3 0.02 -0.04 -0.07 -0.04 7.59 7.46 1ll6A1 TRP 245 HZ2 0.06 0.28 -0.56 -0.04 7.44 7.18 1ll6A1 TRP 245 HZ3 -0.07 -0.02 -0.02 -0.04 7.13 6.98 1ll6A1 TRP 245 HH2 -0.03 -0.05 -0.10 -0.04 7.19 6.98 1ll6A1 ASP 246 H -0.02 0.47 -0.26 -0.55 8.40 8.05 1ll6A1 ASP 246 HA 0.15 0.14 0.82 -0.75 4.63 5.00 1ll6A1 ASP 246 HB2 -0.04 0.10 0.10 -0.04 2.71 2.83 1ll6A1 ASP 246 HB3 0.06 -0.04 0.16 -0.04 2.70 2.84 1ll6A1 LYS 247 H 0.10 0.06 0.19 -0.55 8.42 8.22 1ll6A1 LYS 247 HA -0.08 0.30 1.04 -0.75 4.32 4.83 1ll6A1 LYS 247 HB2 0.03 -0.03 0.13 -0.04 1.87 1.96 1ll6A1 LYS 247 HB3 -0.01 -0.01 0.08 -0.04 1.79 1.80 1ll6A1 LYS 247 HG2 -0.08 0.00 0.13 -0.04 1.46 1.47 1ll6A1 LYS 247 HG3 -0.01 0.13 -0.16 -0.04 1.46 1.39 1ll6A1 LYS 247 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 1ll6A1 LYS 247 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.63 1ll6A1 LYS 247 HE2 0.06 0.06 -0.08 -0.04 2.99 2.99 1ll6A1 LYS 247 HE3 0.03 -0.02 0.01 -0.04 2.99 2.96 1ll6A1 VAL 248 H 0.09 0.03 0.13 -0.55 8.24 7.95 1ll6A1 VAL 248 HA 0.06 0.27 0.63 -0.75 4.13 4.34 1ll6A1 VAL 248 HB -0.02 -0.10 0.03 -0.04 2.12 1.98 1ll6A1 VAL 248 HG13 -0.11 -0.01 -0.24 -0.04 0.97 0.57 1ll6A1 VAL 248 HG23 -0.02 -0.02 -0.42 -0.04 0.95 0.45 1ll6A1 SER 249 H -0.23 0.67 0.17 -0.55 8.46 8.53 1ll6A1 SER 249 HA -1.82 0.04 0.46 -0.75 4.49 2.42 1ll6A1 SER 249 HB2 -0.97 -0.03 -0.11 -0.04 3.95 2.79 1ll6A1 SER 249 HB3 -0.85 0.04 -0.06 -0.04 3.93 3.02 1ll6A1 GLY 250 H -0.93 0.17 0.17 -0.55 8.43 7.29 1ll6A1 GLY 250 HA2 -0.34 0.16 0.96 -0.51 4.01 4.28 1ll6A1 GLY 250 HA3 -0.18 0.11 0.19 -0.51 4.01 3.63 1ll6A1 HIS 251 H 0.00 0.88 0.34 -0.55 8.41 9.10 1ll6A1 HIS 251 HA 0.08 0.02 0.75 -0.75 4.63 4.72 1ll6A1 HIS 251 HB2 0.09 0.17 0.32 -0.04 3.26 3.81 1ll6A1 HIS 251 HB3 0.11 -0.13 0.11 -0.04 3.20 3.25 1ll6A1 HIS 251 HD2 0.15 0.05 0.01 -0.04 6.97 7.14 1ll6A1 HIS 251 HE1 0.08 -0.02 -0.09 -0.04 7.75 7.68 1ll6A1 MET 252 H 0.18 0.17 0.20 -0.55 8.47 8.48 1ll6A1 MET 252 HA 0.26 0.06 0.61 -0.75 4.52 4.69 1ll6A1 MET 252 HB2 0.12 -0.00 0.26 -0.04 2.15 2.48 1ll6A1 MET 252 HB3 0.14 0.14 0.18 -0.04 2.03 2.44 1ll6A1 MET 252 HG2 0.05 0.10 0.12 -0.04 2.63 2.87 1ll6A1 MET 252 HG3 0.03 0.01 -0.06 -0.04 2.56 2.50 1ll6A1 MET 252 HE3 -0.30 0.04 0.10 -0.04 2.10 1.91 1ll6A1 SER 253 H 0.11 0.06 -0.20 -0.55 8.46 7.89 1ll6A1 SER 253 HA -0.74 0.16 0.47 -0.75 4.49 3.63 1ll6A1 SER 253 HB2 -0.13 0.23 0.33 -0.04 3.95 4.34 1ll6A1 SER 253 HB3 -0.20 -0.08 0.10 -0.04 3.93 3.72 1ll6A1 ASN 254 H 0.38 0.12 -0.15 -0.55 8.53 8.33 1ll6A1 ASN 254 HA 0.01 0.29 0.79 -0.75 4.76 5.10 1ll6A1 ASN 254 HB2 -0.01 0.15 0.01 -0.04 2.88 2.98 1ll6A1 ASN 254 HB3 0.04 -0.18 0.07 -0.04 2.79 2.68 1ll6A1 ASN 254 HD21 0.05 0.43 0.02 -0.04 7.03 7.49 1ll6A1 ASN 254 HD22 0.04 0.33 -0.33 -0.04 7.74 7.74 1ll6A1 VAL 255 H -0.11 0.59 0.42 -0.55 8.24 8.59 1ll6A1 VAL 255 HA -0.34 -0.12 0.66 -0.75 4.13 3.57 1ll6A1 VAL 255 HB -0.45 0.14 0.14 -0.04 2.12 1.91 1ll6A1 VAL 255 HG13 -1.39 -0.02 -0.00 -0.04 0.97 -0.48 1ll6A1 VAL 255 HG23 -0.27 0.05 0.14 -0.04 0.95 0.82 1ll6A1 PHE 256 H -0.01 0.54 0.24 -0.55 8.34 8.55 1ll6A1 PHE 256 HA -0.05 0.15 0.83 -0.75 4.62 4.79 1ll6A1 PHE 256 HB2 -0.04 -0.10 0.15 -0.04 3.15 3.12 1ll6A1 PHE 256 HB3 -0.02 0.08 0.04 -0.04 3.06 3.11 1ll6A1 PHE 256 HD2 -0.01 0.04 0.03 -0.04 7.28 7.29 1ll6A1 PHE 256 HE2 0.09 0.02 -0.02 -0.04 7.38 7.43 1ll6A1 PHE 256 HZ 0.22 0.03 -0.02 -0.04 7.32 7.52 1ll6A1 PRO 257 HA 0.04 0.15 0.61 -0.51 4.44 4.73 1ll6A1 PRO 257 HB2 0.03 -0.04 -0.10 -0.04 2.28 2.13 1ll6A1 PRO 257 HB3 0.00 0.13 -0.02 -0.04 2.02 2.09 1ll6A1 PRO 257 HG2 0.04 0.04 0.00 -0.04 2.03 2.08 1ll6A1 PRO 257 HG3 0.02 0.07 -0.07 -0.04 2.03 2.02 1ll6A1 PRO 257 HD2 0.17 0.10 0.17 -0.04 3.68 4.08 1ll6A1 PRO 257 HD3 0.15 0.12 0.18 -0.04 3.65 4.05 1ll6A1 SER 258 H 0.04 0.24 0.03 -0.55 8.46 8.22 1ll6A1 SER 258 HA 0.02 0.06 0.53 -0.75 4.49 4.35 1ll6A1 SER 258 HB2 0.07 0.07 -0.01 -0.04 3.95 4.04 1ll6A1 SER 258 HB3 0.04 0.13 -0.11 -0.04 3.93 3.95 1ll6A1 THR 259 H -0.00 0.24 0.07 -0.55 8.28 8.05 1ll6A1 THR 259 HA -0.01 0.13 0.34 -0.75 4.39 4.10 1ll6A1 THR 259 HB -0.01 0.03 -0.07 -0.04 4.32 4.22 1ll6A1 THR 259 HG23 -0.01 0.03 -0.02 -0.04 1.22 1.17 1ll6A1 THR 260 H -0.00 -0.03 -0.23 -0.55 8.28 7.47 1ll6A1 THR 260 HA -0.01 0.16 0.60 -0.75 4.39 4.38 1ll6A1 THR 260 HB 0.00 0.04 -0.02 -0.04 4.32 4.30 1ll6A1 THR 260 HG23 -0.01 0.00 -0.02 -0.04 1.22 1.16 1ll6A1 LYS 261 H 0.01 -0.04 -0.37 -0.55 8.42 7.47 1ll6A1 LYS 261 HA -0.01 0.27 0.80 -0.75 4.32 4.63 1ll6A1 LYS 261 HB2 0.01 -0.01 -0.22 -0.04 1.87 1.61 1ll6A1 LYS 261 HB3 0.03 -0.06 0.07 -0.04 1.79 1.79 1ll6A1 LYS 261 HG2 -0.02 -0.13 -0.02 -0.04 1.46 1.25 1ll6A1 LYS 261 HG3 -0.02 0.10 -0.05 -0.04 1.46 1.45 1ll6A1 LYS 261 HD2 0.00 0.01 -0.11 -0.04 1.69 1.55 1ll6A1 LYS 261 HD3 0.02 -0.07 -0.10 -0.04 1.68 1.49 1ll6A1 LYS 261 HE2 -0.08 0.01 -0.27 -0.04 2.99 2.60 1ll6A1 LYS 261 HE3 -0.05 0.03 -0.11 -0.04 2.99 2.83 1ll6A1 PRO 262 HA -0.01 0.10 0.21 -0.51 4.44 4.23 1ll6A1 PRO 262 HB2 -0.03 -0.02 0.02 -0.04 2.28 2.21 1ll6A1 PRO 262 HB3 -0.03 0.04 0.03 -0.04 2.02 2.02 1ll6A1 PRO 262 HG2 -0.02 0.03 -0.00 -0.04 2.03 1.99 1ll6A1 PRO 262 HG3 -0.01 0.11 -0.03 -0.04 2.03 2.06 1ll6A1 PRO 262 HD2 -0.02 0.06 0.03 -0.04 3.68 3.71 1ll6A1 PRO 262 HD3 -0.01 0.26 -0.86 -0.04 3.65 3.00 1ll6A1 GLU 263 H -0.03 0.11 -0.35 -0.55 8.60 7.79 1ll6A1 GLU 263 HA -0.05 0.09 0.33 -0.75 4.29 3.91 1ll6A1 GLU 263 HB2 -0.05 0.02 0.06 -0.04 2.09 2.08 1ll6A1 GLU 263 HB3 -0.04 -0.01 0.06 -0.04 1.99 1.96 1ll6A1 GLU 263 HG2 -0.06 -0.01 -0.09 -0.04 2.34 2.14 1ll6A1 GLU 263 HG3 -0.05 0.14 0.02 -0.04 2.34 2.40 1ll6A1 SER 264 H -0.03 0.61 -0.15 -0.55 8.46 8.35 1ll6A1 SER 264 HA -0.15 0.19 0.63 -0.75 4.49 4.41 1ll6A1 SER 264 HB2 -0.23 -0.14 0.07 -0.04 3.95 3.61 1ll6A1 SER 264 HB3 -0.09 0.00 -0.04 -0.04 3.93 3.76 1ll6A1 THR 265 H 0.01 0.51 -0.44 -0.55 8.28 7.80 1ll6A1 THR 265 HA 0.13 0.09 0.84 -0.75 4.39 4.69 1ll6A1 THR 265 HB 0.06 0.20 0.17 -0.04 4.32 4.71 1ll6A1 THR 265 HG23 0.19 -0.03 -0.12 -0.04 1.22 1.22 1ll6A1 PRO 266 HA -0.24 0.08 0.57 -0.51 4.44 4.35 1ll6A1 PRO 266 HB2 -0.40 0.00 -0.01 -0.04 2.28 1.84 1ll6A1 PRO 266 HB3 -0.10 0.00 0.10 -0.04 2.02 1.98 1ll6A1 PRO 266 HG2 0.33 0.02 -0.06 -0.04 2.03 2.28 1ll6A1 PRO 266 HG3 0.14 0.02 -0.00 -0.04 2.03 2.15 1ll6A1 PRO 266 HD2 0.09 0.07 -0.07 -0.04 3.68 3.73 1ll6A1 PRO 266 HD3 -0.01 0.26 -0.10 -0.04 3.65 3.76 1ll6A1 PHE 267 H 0.03 0.10 -0.24 -0.55 8.34 7.68 1ll6A1 PHE 267 HA -0.23 0.19 0.67 -0.75 4.62 4.49 1ll6A1 PHE 267 HB2 -1.01 -0.05 -0.10 -0.04 3.15 1.95 1ll6A1 PHE 267 HB3 -1.00 -0.04 0.04 -0.04 3.06 2.02 1ll6A1 PHE 267 HD2 -0.04 0.02 -0.02 -0.04 7.28 7.20 1ll6A1 PHE 267 HE2 0.07 -0.03 0.01 -0.04 7.38 7.39 1ll6A1 PHE 267 HZ 0.05 -0.04 -0.02 -0.04 7.32 7.28 1ll6A1 SER 268 H -0.39 0.30 0.07 -0.55 8.46 7.90 1ll6A1 SER 268 HA -0.03 0.29 0.29 -0.75 4.49 4.28 1ll6A1 SER 268 HB2 -0.06 0.27 -0.21 -0.04 3.95 3.90 1ll6A1 SER 268 HB3 -0.03 0.17 -0.39 -0.04 3.93 3.64 1ll6A1 SER 269 H 0.02 0.66 0.31 -0.55 8.46 8.90 1ll6A1 SER 269 HA 0.04 -0.00 0.46 -0.75 4.49 4.24 1ll6A1 SER 269 HB2 -0.45 -0.01 0.24 -0.04 3.95 3.69 1ll6A1 SER 269 HB3 -0.20 -0.01 0.11 -0.04 3.93 3.79 1ll6A1 ASP 270 H -0.31 0.59 0.11 -0.55 8.40 8.25 1ll6A1 ASP 270 HA -0.07 0.01 0.20 -0.75 4.63 4.01 1ll6A1 ASP 270 HB2 -0.56 0.06 0.09 -0.04 2.71 2.26 1ll6A1 ASP 270 HB3 -0.04 0.00 0.09 -0.04 2.70 2.71 1ll6A1 LYS 271 H -0.03 0.16 -0.27 -0.55 8.42 7.73 1ll6A1 LYS 271 HA 0.04 0.05 0.53 -0.75 4.32 4.19 1ll6A1 LYS 271 HB2 0.02 -0.02 0.07 -0.04 1.87 1.90 1ll6A1 LYS 271 HB3 0.02 0.12 0.14 -0.04 1.79 2.02 1ll6A1 LYS 271 HG2 0.05 -0.00 0.01 -0.04 1.46 1.48 1ll6A1 LYS 271 HG3 0.18 0.03 -0.15 -0.04 1.46 1.47 1ll6A1 LYS 271 HD2 0.07 -0.02 0.07 -0.04 1.69 1.78 1ll6A1 LYS 271 HD3 0.04 -0.00 0.02 -0.04 1.68 1.70 1ll6A1 LYS 271 HE2 0.04 0.00 -0.00 -0.04 2.99 2.98 1ll6A1 LYS 271 HE3 0.13 -0.01 -0.03 -0.04 2.99 3.03 1ll6A1 ALA 272 H -0.01 0.37 -0.07 -0.55 8.40 8.14 1ll6A1 ALA 272 HA -0.15 0.01 0.26 -0.75 4.34 3.71 1ll6A1 ALA 272 HB3 -0.13 0.08 0.18 -0.04 1.41 1.50 1ll6A1 VAL 273 H -0.13 0.52 -0.04 -0.55 8.24 8.05 1ll6A1 VAL 273 HA -0.25 0.01 0.29 -0.75 4.13 3.43 1ll6A1 VAL 273 HB 0.05 0.03 0.07 -0.04 2.12 2.23 1ll6A1 VAL 273 HG13 0.01 0.01 -0.08 -0.04 0.97 0.87 1ll6A1 VAL 273 HG23 -0.02 0.04 -0.06 -0.04 0.95 0.86 1ll6A1 LYS 274 H 0.00 0.55 -0.08 -0.55 8.42 8.34 1ll6A1 LYS 274 HA -0.00 0.03 0.40 -0.75 4.32 4.00 1ll6A1 LYS 274 HB2 0.02 -0.05 0.10 -0.04 1.87 1.90 1ll6A1 LYS 274 HB3 0.05 0.01 0.15 -0.04 1.79 1.96 1ll6A1 LYS 274 HG2 0.03 0.23 0.27 -0.04 1.46 1.95 1ll6A1 LYS 274 HG3 0.03 -0.04 -0.03 -0.04 1.46 1.38 1ll6A1 LYS 274 HD2 0.05 -0.04 0.01 -0.04 1.69 1.67 1ll6A1 LYS 274 HD3 0.08 0.01 -0.03 -0.04 1.68 1.70 1ll6A1 LYS 274 HE2 0.05 -0.05 -0.01 -0.04 2.99 2.93 1ll6A1 LYS 274 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 1ll6A1 ASP 275 H -0.03 0.51 -0.25 -0.55 8.40 8.08 1ll6A1 ASP 275 HA -0.00 0.00 0.45 -0.75 4.63 4.32 1ll6A1 ASP 275 HB2 -0.16 0.17 0.13 -0.04 2.71 2.81 1ll6A1 ASP 275 HB3 -0.02 -0.07 -0.07 -0.04 2.70 2.51 1ll6A1 TYR 276 H 0.01 0.60 -0.08 -0.55 8.29 8.26 1ll6A1 TYR 276 HA -0.34 -0.02 0.38 -0.75 4.56 3.83 1ll6A1 TYR 276 HB2 -0.28 0.17 0.18 -0.04 3.06 3.09 1ll6A1 TYR 276 HB3 -0.39 -0.00 -0.08 -0.04 2.98 2.47 1ll6A1 TYR 276 HD2 -0.74 0.06 -0.08 -0.04 7.15 6.35 1ll6A1 TYR 276 HE2 -0.47 -0.02 -0.12 -0.04 6.85 6.21 1ll6A1 ILE 277 H -0.02 0.50 -0.11 -0.55 8.25 8.07 1ll6A1 ILE 277 HA -0.06 0.38 0.46 -0.75 4.18 4.20 1ll6A1 ILE 277 HB -0.02 0.10 0.23 -0.04 1.89 2.15 1ll6A1 ILE 277 HG12 -0.04 -0.03 0.08 -0.04 1.49 1.46 1ll6A1 ILE 277 HG13 -0.04 0.02 0.07 -0.04 1.21 1.21 1ll6A1 ILE 277 HG23 -0.02 -0.02 -0.02 -0.04 0.93 0.83 1ll6A1 ILE 277 HD13 -0.03 -0.03 -0.05 -0.04 0.88 0.74 1ll6A1 LYS 278 H -0.03 0.62 0.01 -0.55 8.42 8.47 1ll6A1 LYS 278 HA -0.02 0.01 0.36 -0.75 4.32 3.91 1ll6A1 LYS 278 HB2 -0.01 0.09 0.17 -0.04 1.87 2.07 1ll6A1 LYS 278 HB3 -0.01 -0.06 0.01 -0.04 1.79 1.69 1ll6A1 LYS 278 HG2 -0.01 -0.06 0.05 -0.04 1.46 1.41 1ll6A1 LYS 278 HG3 -0.01 -0.03 0.05 -0.04 1.46 1.44 1ll6A1 LYS 278 HD2 0.00 0.08 -0.07 -0.04 1.69 1.66 1ll6A1 LYS 278 HD3 0.01 -0.08 -0.01 -0.04 1.68 1.56 1ll6A1 LYS 278 HE2 0.01 -0.07 -0.01 -0.04 2.99 2.88 1ll6A1 LYS 278 HE3 0.00 -0.04 0.01 -0.04 2.99 2.92 1ll6A1 ALA 279 H -0.09 0.33 -0.58 -0.55 8.40 7.51 1ll6A1 ALA 279 HA -0.06 0.01 0.59 -0.75 4.34 4.13 1ll6A1 ALA 279 HB3 -0.16 0.01 0.10 -0.04 1.41 1.31 1ll6A1 GLY 280 H -0.09 0.43 -0.14 -0.55 8.43 8.08 1ll6A1 GLY 280 HA2 -0.04 0.03 0.19 -0.51 4.01 3.67 1ll6A1 GLY 280 HA3 -0.05 0.07 0.84 -0.51 4.01 4.37 1ll6A1 VAL 281 H -0.16 0.51 0.09 -0.55 8.24 8.13 1ll6A1 VAL 281 HA -0.08 0.15 0.56 -0.75 4.13 4.01 1ll6A1 VAL 281 HB -0.28 -0.11 -0.22 -0.04 2.12 1.47 1ll6A1 VAL 281 HG13 -0.44 0.03 -0.20 -0.04 0.97 0.32 1ll6A1 VAL 281 HG23 -0.75 0.00 -0.16 -0.04 0.95 0.00 1ll6A1 PRO 282 HA -0.02 0.03 0.66 -0.51 4.44 4.60 1ll6A1 PRO 282 HB2 0.03 -0.04 -0.02 -0.04 2.28 2.21 1ll6A1 PRO 282 HB3 0.01 0.05 0.09 -0.04 2.02 2.14 1ll6A1 PRO 282 HG2 0.07 0.01 0.10 -0.04 2.03 2.17 1ll6A1 PRO 282 HG3 0.04 0.09 0.06 -0.04 2.03 2.19 1ll6A1 PRO 282 HD2 0.02 0.13 0.31 -0.04 3.68 4.10 1ll6A1 PRO 282 HD3 -0.00 0.18 0.03 -0.04 3.65 3.82 1ll6A1 ALA 283 H -0.02 0.19 0.16 -0.55 8.40 8.19 1ll6A1 ALA 283 HA -0.03 -0.02 0.26 -0.75 4.34 3.80 1ll6A1 ALA 283 HB3 -0.02 0.03 0.10 -0.04 1.41 1.47 1ll6A1 ASN 284 H 0.01 0.04 -0.16 -0.55 8.53 7.87 1ll6A1 ASN 284 HA 0.03 0.07 0.21 -0.75 4.76 4.32 1ll6A1 ASN 284 HB2 -0.01 0.06 -0.01 -0.04 2.88 2.88 1ll6A1 ASN 284 HB3 -0.00 0.07 0.08 -0.04 2.79 2.89 1ll6A1 ASN 284 HD21 0.03 -0.02 -0.13 -0.04 7.03 6.87 1ll6A1 ASN 284 HD22 0.01 0.07 -0.18 -0.04 7.74 7.60 1ll6A1 LYS 285 H 0.06 0.50 -0.53 -0.55 8.42 7.90 1ll6A1 LYS 285 HA 0.16 0.21 0.82 -0.75 4.32 4.76 1ll6A1 LYS 285 HB2 0.14 0.17 0.05 -0.04 1.87 2.19 1ll6A1 LYS 285 HB3 0.36 -0.15 0.12 -0.04 1.79 2.08 1ll6A1 LYS 285 HG2 0.16 0.15 0.05 -0.04 1.46 1.78 1ll6A1 LYS 285 HG3 0.10 -0.11 -0.09 -0.04 1.46 1.32 1ll6A1 LYS 285 HD2 0.12 -0.01 0.01 -0.04 1.69 1.77 1ll6A1 LYS 285 HD3 0.15 -0.09 0.02 -0.04 1.68 1.72 1ll6A1 LYS 285 HE2 0.40 -0.27 -0.17 -0.04 2.99 2.91 1ll6A1 LYS 285 HE3 0.21 0.36 -0.14 -0.04 2.99 3.38 1ll6A1 ILE 286 H 0.07 0.65 -0.06 -0.55 8.25 8.36 1ll6A1 ILE 286 HA 0.16 0.10 0.80 -0.75 4.18 4.48 1ll6A1 ILE 286 HB -0.01 0.16 0.26 -0.04 1.89 2.26 1ll6A1 ILE 286 HG12 -0.12 -0.06 -0.17 -0.04 1.49 1.10 1ll6A1 ILE 286 HG13 -0.04 0.13 -0.27 -0.04 1.21 1.00 1ll6A1 ILE 286 HG23 -0.09 -0.05 -0.17 -0.04 0.93 0.58 1ll6A1 ILE 286 HD13 -0.10 -0.03 -0.18 -0.04 0.88 0.54 1ll6A1 VAL 287 H 0.19 0.76 0.29 -0.55 8.24 8.92 1ll6A1 VAL 287 HA 0.01 0.24 0.49 -0.75 4.13 4.12 1ll6A1 VAL 287 HB 0.19 -0.11 0.00 -0.04 2.12 2.16 1ll6A1 VAL 287 HG13 -0.01 -0.03 -0.67 -0.04 0.97 0.22 1ll6A1 VAL 287 HG23 -0.11 0.04 -0.41 -0.04 0.95 0.43 1ll6A1 LEU 288 H -0.05 0.68 0.27 -0.55 8.37 8.73 1ll6A1 LEU 288 HA -0.07 -0.02 0.66 -0.75 4.35 4.17 1ll6A1 LEU 288 HB2 -0.01 0.06 0.14 -0.04 1.64 1.79 1ll6A1 LEU 288 HB3 -0.10 -0.02 0.22 -0.04 1.64 1.71 1ll6A1 LEU 288 HG 0.02 0.01 0.01 -0.04 1.64 1.63 1ll6A1 LEU 288 HD13 -0.12 0.03 -0.12 -0.04 0.93 0.68 1ll6A1 LEU 288 HD23 -0.10 -0.02 0.05 -0.04 0.89 0.78 1ll6A1 GLY 289 H -0.09 0.49 0.38 -0.55 8.43 8.67 1ll6A1 GLY 289 HA2 -0.04 0.01 0.55 -0.51 4.01 4.02 1ll6A1 GLY 289 HA3 -0.09 -0.04 0.35 -0.51 4.01 3.73 1ll6A1 MET 290 H 0.01 0.52 0.35 -0.55 8.47 8.80 1ll6A1 MET 290 HA 0.06 0.24 0.94 -0.75 4.52 5.01 1ll6A1 MET 290 HB2 -0.59 0.03 0.05 -0.04 2.15 1.59 1ll6A1 MET 290 HB3 0.07 -0.04 0.01 -0.04 2.03 2.03 1ll6A1 MET 290 HG2 -0.07 0.02 -0.02 -0.04 2.63 2.51 1ll6A1 MET 290 HG3 -0.21 0.10 -0.59 -0.04 2.56 1.81 1ll6A1 MET 290 HE3 -0.60 0.05 -0.05 -0.04 2.10 1.46 1ll6A1 PRO 291 HA 0.14 0.14 0.83 -0.51 4.44 5.04 1ll6A1 PRO 291 HB2 -0.71 0.12 0.20 -0.04 2.28 1.84 1ll6A1 PRO 291 HB3 -0.42 -0.03 0.15 -0.04 2.02 1.68 1ll6A1 PRO 291 HG2 -0.05 -0.05 0.18 -0.04 2.03 2.06 1ll6A1 PRO 291 HG3 -0.10 -0.00 0.13 -0.04 2.03 2.01 1ll6A1 PRO 291 HD2 0.04 0.15 0.30 -0.04 3.68 4.14 1ll6A1 PRO 291 HD3 0.16 0.28 0.16 -0.04 3.65 4.21 1ll6A1 LEU 292 H 0.34 0.59 0.37 -0.55 8.37 9.12 1ll6A1 LEU 292 HA 0.11 0.23 0.85 -0.75 4.35 4.79 1ll6A1 LEU 292 HB2 0.20 -0.09 0.10 -0.04 1.64 1.80 1ll6A1 LEU 292 HB3 0.15 -0.06 0.05 -0.04 1.64 1.74 1ll6A1 LEU 292 HG 0.43 0.07 -0.44 -0.04 1.64 1.66 1ll6A1 LEU 292 HD13 0.01 -0.03 -0.30 -0.04 0.93 0.57 1ll6A1 LEU 292 HD23 -0.05 0.03 -0.07 -0.04 0.89 0.75 1ll6A1 TYR 293 H -0.19 0.27 0.05 -0.55 8.29 7.87 1ll6A1 TYR 293 HA 0.20 0.08 1.01 -0.75 4.56 5.10 1ll6A1 TYR 293 HB2 0.16 0.08 0.06 -0.04 3.06 3.32 1ll6A1 TYR 293 HB3 0.18 -0.07 -0.08 -0.04 2.98 2.96 1ll6A1 TYR 293 HD2 0.16 0.04 -0.10 -0.04 7.15 7.21 1ll6A1 TYR 293 HE2 -0.11 0.03 -0.00 -0.04 6.85 6.73 1ll6A1 GLY 294 H 0.30 0.56 0.32 -0.55 8.43 9.07 1ll6A1 GLY 294 HA2 0.08 0.27 1.16 -0.51 4.01 5.01 1ll6A1 GLY 294 HA3 0.23 -0.03 0.20 -0.51 4.01 3.91 1ll6A1 ARG 295 H 0.09 0.34 0.35 -0.55 8.46 8.68 1ll6A1 ARG 295 HA 0.04 0.31 1.25 -0.75 4.34 5.18 1ll6A1 ARG 295 HB2 -0.06 -0.08 0.27 -0.04 1.90 1.99 1ll6A1 ARG 295 HB3 -0.36 0.07 0.15 -0.04 1.80 1.62 1ll6A1 ARG 295 HG2 0.13 0.05 0.07 -0.04 1.67 1.88 1ll6A1 ARG 295 HG3 0.30 -0.11 0.02 -0.04 1.67 1.83 1ll6A1 ARG 295 HD2 0.05 0.27 0.25 -0.04 3.22 3.74 1ll6A1 ARG 295 HD3 -0.10 -0.07 0.20 -0.04 3.22 3.21 1ll6A1 ALA 296 H -0.14 0.63 0.30 -0.55 8.40 8.65 1ll6A1 ALA 296 HA -0.35 0.33 1.05 -0.75 4.34 4.62 1ll6A1 ALA 296 HB3 -0.15 -0.04 -0.02 -0.04 1.41 1.15 1ll6A1 PHE 297 H -0.34 0.42 0.32 -0.55 8.34 8.18 1ll6A1 PHE 297 HA -0.11 0.18 0.84 -0.75 4.62 4.78 1ll6A1 PHE 297 HB2 -0.23 -0.12 0.07 -0.04 3.15 2.83 1ll6A1 PHE 297 HB3 -0.39 0.08 -0.07 -0.04 3.06 2.63 1ll6A1 PHE 297 HD2 -1.30 0.04 -0.14 -0.04 7.28 5.83 1ll6A1 PHE 297 HE2 -0.52 0.02 -0.07 -0.04 7.38 6.78 1ll6A1 PHE 297 HZ -0.36 -0.08 -0.22 -0.04 7.32 6.62 1ll6A1 ALA 298 H 0.43 0.76 0.04 -0.55 8.40 9.07 1ll6A1 ALA 298 HA 0.45 0.16 0.85 -0.75 4.34 5.04 1ll6A1 ALA 298 HB3 0.30 -0.02 -0.25 -0.04 1.41 1.40 1ll6A1 SER 299 H 0.22 0.21 0.22 -0.55 8.46 8.57 1ll6A1 SER 299 HA 0.13 0.05 0.43 -0.75 4.49 4.34 1ll6A1 SER 299 HB2 0.10 0.03 0.34 -0.04 3.95 4.37 1ll6A1 SER 299 HB3 0.08 -0.02 0.18 -0.04 3.93 4.13 1ll6A1 THR 300 H 0.22 0.45 0.21 -0.55 8.28 8.62 1ll6A1 THR 300 HA 0.11 0.51 0.97 -0.75 4.39 5.22 1ll6A1 THR 300 HB 0.14 -0.17 -0.27 -0.04 4.32 3.98 1ll6A1 THR 300 HG23 -0.01 -0.01 -0.27 -0.04 1.22 0.90 1ll6A1 ASP 301 H -0.01 0.21 0.11 -0.55 8.40 8.16 1ll6A1 ASP 301 HA 0.13 0.21 0.86 -0.75 4.63 5.08 1ll6A1 ASP 301 HB2 -0.05 -0.00 0.02 -0.04 2.71 2.64 1ll6A1 ASP 301 HB3 -0.01 -0.02 0.13 -0.04 2.70 2.76 1ll6A1 GLY 302 H -0.22 0.11 -0.13 -0.55 8.43 7.64 1ll6A1 GLY 302 HA2 -1.03 -0.03 0.06 -0.51 4.01 2.50 1ll6A1 GLY 302 HA3 -0.58 0.23 0.76 -0.51 4.01 3.91 1ll6A1 ILE 303 H -0.62 0.08 0.01 -0.55 8.25 7.16 1ll6A1 ILE 303 HA -0.53 0.02 0.22 -0.75 4.18 3.13 1ll6A1 ILE 303 HB -1.00 -0.05 0.02 -0.04 1.89 0.81 1ll6A1 ILE 303 HG12 -1.09 -0.02 -0.12 -0.04 1.49 0.22 1ll6A1 ILE 303 HG13 -0.55 0.16 -0.06 -0.04 1.21 0.72 1ll6A1 ILE 303 HG23 -0.11 0.00 -0.14 -0.04 0.93 0.65 1ll6A1 ILE 303 HD13 -0.68 0.01 -0.31 -0.04 0.88 -0.14 1ll6A1 GLY 304 H -0.36 0.61 0.19 -0.55 8.43 8.33 1ll6A1 GLY 304 HA2 -0.17 0.10 0.20 -0.51 4.01 3.63 1ll6A1 GLY 304 HA3 -0.14 -0.02 0.14 -0.51 4.01 3.47 1ll6A1 THR 305 H -0.19 0.34 -0.39 -0.55 8.28 7.50 1ll6A1 THR 305 HA -0.06 0.14 0.76 -0.75 4.39 4.47 1ll6A1 THR 305 HB -0.04 -0.02 0.15 -0.04 4.32 4.37 1ll6A1 THR 305 HG23 -0.10 0.06 -0.24 -0.04 1.22 0.89 1ll6A1 SER 306 H -0.01 0.08 0.18 -0.55 8.46 8.16 1ll6A1 SER 306 HA 0.08 0.22 0.94 -0.75 4.49 4.98 1ll6A1 SER 306 HB2 -0.06 0.10 0.13 -0.04 3.95 4.08 1ll6A1 SER 306 HB3 -0.03 0.01 0.12 -0.04 3.93 3.99 1ll6A1 PHE 307 H -0.11 0.49 0.29 -0.55 8.34 8.46 1ll6A1 PHE 307 HA 0.04 0.41 0.61 -0.75 4.62 4.93 1ll6A1 PHE 307 HB2 0.14 0.09 -0.11 -0.04 3.15 3.23 1ll6A1 PHE 307 HB3 0.01 -0.12 -0.30 -0.04 3.06 2.60 1ll6A1 PHE 307 HD2 0.02 0.16 -0.15 -0.04 7.28 7.27 1ll6A1 PHE 307 HE2 0.01 -0.16 -0.56 -0.04 7.38 6.63 1ll6A1 PHE 307 HZ 0.03 0.08 -0.18 -0.04 7.32 7.21 1ll6A1 ASN 308 H 0.11 0.77 0.16 -0.55 8.53 9.03 1ll6A1 ASN 308 HA -0.28 0.09 0.87 -0.75 4.76 4.68 1ll6A1 ASN 308 HB2 -0.09 0.05 -0.07 -0.04 2.88 2.73 1ll6A1 ASN 308 HB3 -0.01 0.01 0.14 -0.04 2.79 2.89 1ll6A1 ASN 308 HD21 0.01 -0.04 -0.06 -0.04 7.03 6.89 1ll6A1 ASN 308 HD22 0.02 -0.02 -0.02 -0.04 7.74 7.69 1ll6A1 GLY 309 H -0.03 0.19 0.09 -0.55 8.43 8.14 1ll6A1 GLY 309 HA2 0.13 0.02 0.40 -0.51 4.01 4.05 1ll6A1 GLY 309 HA3 0.13 0.18 0.86 -0.51 4.01 4.68 1ll6A1 VAL 310 H 0.17 0.06 0.23 -0.55 8.24 8.14 1ll6A1 VAL 310 HA 0.18 0.14 0.80 -0.75 4.13 4.49 1ll6A1 VAL 310 HB -0.02 0.01 0.14 -0.04 2.12 2.21 1ll6A1 VAL 310 HG13 0.10 0.01 -0.12 -0.04 0.97 0.92 1ll6A1 VAL 310 HG23 0.08 0.02 -0.03 -0.04 0.95 0.97 1ll6A1 GLY 311 H 0.19 -0.03 0.16 -0.55 8.43 8.20 1ll6A1 GLY 311 HA2 0.16 0.06 0.30 -0.51 4.01 4.02 1ll6A1 GLY 311 HA3 0.48 0.09 0.52 -0.51 4.01 4.59 1ll6A1 GLY 312 H 0.31 0.10 0.10 -0.55 8.43 8.40 1ll6A1 GLY 312 HA2 -0.03 0.13 0.49 -0.51 4.01 4.09 1ll6A1 GLY 312 HA3 0.10 0.05 0.39 -0.51 4.01 4.03 1ll6A1 GLY 313 H -0.82 0.39 0.20 -0.55 8.43 7.66 1ll6A1 GLY 313 HA2 -2.82 -0.01 0.28 -0.51 4.01 0.95 1ll6A1 GLY 313 HA3 -0.84 0.51 0.66 -0.51 4.01 3.83 1ll6A1 SER 314 H -0.64 0.27 0.42 -0.55 8.46 7.96 1ll6A1 SER 314 HA -0.44 0.20 0.89 -0.75 4.49 4.38 1ll6A1 SER 314 HB2 -0.36 -0.02 0.10 -0.04 3.95 3.63 1ll6A1 SER 314 HB3 -0.50 0.12 0.15 -0.04 3.93 3.65 1ll6A1 TRP 315 H -0.19 -0.02 0.10 -0.55 7.97 7.31 1ll6A1 TRP 315 HA -0.05 0.24 0.81 -0.75 4.62 4.86 1ll6A1 TRP 315 HB2 -0.01 -0.07 -0.03 -0.04 3.23 3.08 1ll6A1 TRP 315 HB3 0.02 0.00 -0.02 -0.04 3.23 3.19 1ll6A1 TRP 315 HD1 0.01 -0.07 -0.10 -0.04 7.22 7.02 1ll6A1 TRP 315 HE1 0.02 -0.01 -0.06 -0.04 10.20 10.11 1ll6A1 TRP 315 HE3 0.03 -0.03 0.01 -0.04 7.59 7.56 1ll6A1 TRP 315 HZ2 0.03 0.05 -0.01 -0.04 7.44 7.47 1ll6A1 TRP 315 HZ3 0.05 0.02 -0.09 -0.04 7.13 7.07 1ll6A1 TRP 315 HH2 0.05 0.19 -0.03 -0.04 7.19 7.36 1ll6A1 GLU 316 H -0.01 0.04 0.18 -0.55 8.60 8.27 1ll6A1 GLU 316 HA -0.01 0.20 0.73 -0.75 4.29 4.46 1ll6A1 GLU 316 HB2 -0.01 0.03 0.14 -0.04 2.09 2.21 1ll6A1 GLU 316 HB3 0.04 0.01 -0.07 -0.04 1.99 1.93 1ll6A1 GLU 316 HG2 0.03 -0.16 0.02 -0.04 2.34 2.18 1ll6A1 GLU 316 HG3 -0.04 0.20 -0.12 -0.04 2.34 2.34 1ll6A1 ASN 317 H -0.05 0.10 0.10 -0.55 8.53 8.14 1ll6A1 ASN 317 HA -0.15 0.15 0.36 -0.75 4.76 4.37 1ll6A1 ASN 317 HB2 -0.01 -0.09 0.07 -0.04 2.88 2.81 1ll6A1 ASN 317 HB3 0.00 0.12 0.06 -0.04 2.79 2.93 1ll6A1 ASN 317 HD21 -0.02 -0.06 -0.02 -0.04 7.03 6.89 1ll6A1 ASN 317 HD22 -0.02 0.20 0.20 -0.04 7.74 8.08 1ll6A1 GLY 318 H -0.04 0.55 -0.06 -0.55 8.43 8.33 1ll6A1 GLY 318 HA2 0.02 0.21 0.27 -0.51 4.01 3.99 1ll6A1 GLY 318 HA3 -0.05 -0.04 0.46 -0.51 4.01 3.87 1ll6A1 VAL 319 H -0.37 0.36 -0.16 -0.55 8.24 7.51 1ll6A1 VAL 319 HA 0.06 0.29 1.02 -0.75 4.13 4.74 1ll6A1 VAL 319 HB -0.08 -0.08 -0.04 -0.04 2.12 1.89 1ll6A1 VAL 319 HG13 0.08 -0.02 -0.14 -0.04 0.97 0.85 1ll6A1 VAL 319 HG23 -0.02 0.04 -0.19 -0.04 0.95 0.75 1ll6A1 TRP 320 H 0.32 0.63 0.37 -0.55 7.97 8.73 1ll6A1 TRP 320 HA 0.04 -0.06 1.07 -0.75 4.62 4.92 1ll6A1 TRP 320 HB2 -0.01 -0.01 -0.02 -0.04 3.23 3.16 1ll6A1 TRP 320 HB3 -0.04 0.13 -0.10 -0.04 3.23 3.18 1ll6A1 TRP 320 HD1 -0.02 0.08 -0.31 -0.04 7.22 6.93 1ll6A1 TRP 320 HE1 0.18 0.05 -0.30 -0.04 10.20 10.09 1ll6A1 TRP 320 HE3 -0.06 0.01 -0.10 -0.04 7.59 7.40 1ll6A1 TRP 320 HZ2 0.15 -0.10 -0.18 -0.04 7.44 7.27 1ll6A1 TRP 320 HZ3 -0.08 0.09 -0.13 -0.04 7.13 6.97 1ll6A1 TRP 320 HH2 -0.03 0.03 -0.03 -0.04 7.19 7.11 1ll6A1 ASP 321 H 0.27 0.14 0.19 -0.55 8.40 8.44 1ll6A1 ASP 321 HA 0.28 0.09 0.75 -0.75 4.63 5.00 1ll6A1 ASP 321 HB2 0.17 0.00 0.09 -0.04 2.71 2.93 1ll6A1 ASP 321 HB3 0.18 0.08 0.14 -0.04 2.70 3.06 1ll6A1 TYR 322 H 0.28 0.65 0.45 -0.55 8.29 9.12 1ll6A1 TYR 322 HA -0.07 -0.03 0.34 -0.75 4.56 4.05 1ll6A1 TYR 322 HB2 0.09 -0.10 -0.14 -0.04 3.06 2.87 1ll6A1 TYR 322 HB3 0.07 0.23 0.16 -0.04 2.98 3.40 1ll6A1 TYR 322 HD2 0.09 -0.04 0.05 -0.04 7.15 7.21 1ll6A1 TYR 322 HE2 0.11 -0.01 0.08 -0.04 6.85 6.99 1ll6A1 LYS 323 H 0.07 0.45 -0.06 -0.55 8.42 8.33 1ll6A1 LYS 323 HA -0.36 0.05 0.36 -0.75 4.32 3.62 1ll6A1 LYS 323 HB2 -0.03 -0.03 0.08 -0.04 1.87 1.84 1ll6A1 LYS 323 HB3 0.02 0.08 -0.45 -0.04 1.79 1.40 1ll6A1 LYS 323 HG2 0.08 -0.09 -0.02 -0.04 1.46 1.39 1ll6A1 LYS 323 HG3 0.05 -0.04 -0.21 -0.04 1.46 1.21 1ll6A1 LYS 323 HD2 0.04 -0.06 -0.02 -0.04 1.69 1.61 1ll6A1 LYS 323 HD3 0.04 0.29 -0.05 -0.04 1.68 1.92 1ll6A1 LYS 323 HE2 0.10 -0.10 -0.01 -0.04 2.99 2.93 1ll6A1 LYS 323 HE3 0.14 -0.09 -0.03 -0.04 2.99 2.97 1ll6A1 ASP 324 H -0.07 0.29 -0.77 -0.55 8.40 7.30 1ll6A1 ASP 324 HA -0.08 0.18 0.80 -0.75 4.63 4.78 1ll6A1 ASP 324 HB2 0.08 0.15 0.01 -0.04 2.71 2.91 1ll6A1 ASP 324 HB3 0.01 -0.07 0.00 -0.04 2.70 2.60 1ll6A1 MET 325 H -0.31 0.57 -0.03 -0.55 8.47 8.15 1ll6A1 MET 325 HA -0.28 -0.10 0.54 -0.75 4.52 3.94 1ll6A1 MET 325 HB2 -0.48 0.19 0.13 -0.04 2.15 1.95 1ll6A1 MET 325 HB3 -0.69 -0.10 0.01 -0.04 2.03 1.21 1ll6A1 MET 325 HG2 -0.31 0.16 -0.11 -0.04 2.63 2.33 1ll6A1 MET 325 HG3 -1.02 -0.07 -0.15 -0.04 2.56 1.28 1ll6A1 MET 325 HE3 -0.35 0.06 -0.35 -0.04 2.10 1.42 1ll6A1 PRO 326 HA -0.08 -0.08 0.37 -0.51 4.44 4.14 1ll6A1 PRO 326 HB2 0.03 0.12 -0.05 -0.04 2.28 2.34 1ll6A1 PRO 326 HB3 0.12 -0.04 0.04 -0.04 2.02 2.10 1ll6A1 PRO 326 HG2 -0.02 0.03 0.03 -0.04 2.03 2.04 1ll6A1 PRO 326 HG3 0.02 -0.00 0.05 -0.04 2.03 2.05 1ll6A1 PRO 326 HD2 -0.06 0.15 0.41 -0.04 3.68 4.14 1ll6A1 PRO 326 HD3 -0.00 0.03 -0.03 -0.04 3.65 3.61 1ll6A1 GLN 327 H -0.13 0.02 0.06 -0.55 8.47 7.87 1ll6A1 GLN 327 HA -0.16 0.19 0.66 -0.75 4.36 4.30 1ll6A1 GLN 327 HB2 -0.19 -0.10 0.02 -0.04 2.15 1.85 1ll6A1 GLN 327 HB3 -0.20 0.09 -0.06 -0.04 2.02 1.81 1ll6A1 GLN 327 HG2 -0.36 0.08 0.02 -0.04 2.40 2.10 1ll6A1 GLN 327 HG3 -0.42 0.00 -0.06 -0.04 2.39 1.87 1ll6A1 GLN 327 HE21 -0.64 -0.04 -0.13 -0.04 6.97 6.12 1ll6A1 GLN 327 HE22 -0.30 0.02 -0.10 -0.04 7.69 7.27 1ll6A1 GLN 328 H -0.10 0.16 0.15 -0.55 8.47 8.14 1ll6A1 GLN 328 HA -0.05 0.01 0.43 -0.75 4.36 4.00 1ll6A1 GLN 328 HB2 -0.06 0.02 0.19 -0.04 2.15 2.26 1ll6A1 GLN 328 HB3 -0.06 -0.00 0.06 -0.04 2.02 1.98 1ll6A1 GLN 328 HG2 -0.03 -0.01 0.03 -0.04 2.40 2.35 1ll6A1 GLN 328 HG3 -0.04 0.03 0.08 -0.04 2.39 2.42 1ll6A1 GLN 328 HE21 -0.02 0.01 0.01 -0.04 6.97 6.93 1ll6A1 GLN 328 HE22 -0.02 -0.01 0.02 -0.04 7.69 7.64 1ll6A1 GLY 329 H -0.03 0.15 0.19 -0.55 8.43 8.19 1ll6A1 GLY 329 HA2 -0.03 0.01 0.32 -0.51 4.01 3.81 1ll6A1 GLY 329 HA3 -0.04 0.07 0.37 -0.51 4.01 3.90 1ll6A1 ALA 330 H -0.03 0.50 -0.11 -0.55 8.40 8.22 1ll6A1 ALA 330 HA -0.03 0.16 1.07 -0.75 4.34 4.78 1ll6A1 ALA 330 HB3 0.02 -0.03 -0.24 -0.04 1.41 1.12 1ll6A1 GLN 331 H 0.05 0.51 0.34 -0.55 8.47 8.83 1ll6A1 GLN 331 HA 0.03 0.15 1.02 -0.75 4.36 4.80 1ll6A1 GLN 331 HB2 0.04 0.05 0.04 -0.04 2.15 2.24 1ll6A1 GLN 331 HB3 0.03 0.02 0.09 -0.04 2.02 2.12 1ll6A1 GLN 331 HG2 0.06 0.01 0.05 -0.04 2.40 2.47 1ll6A1 GLN 331 HG3 0.06 0.00 0.19 -0.04 2.39 2.60 1ll6A1 GLN 331 HE21 0.27 0.01 -0.03 -0.04 6.97 7.18 1ll6A1 GLN 331 HE22 0.19 -0.03 0.02 -0.04 7.69 7.83 1ll6A1 VAL 332 H 0.02 0.17 0.18 -0.55 8.24 8.06 1ll6A1 VAL 332 HA -0.01 0.18 0.89 -0.75 4.13 4.44 1ll6A1 VAL 332 HB -0.01 -0.02 0.16 -0.04 2.12 2.21 1ll6A1 VAL 332 HG13 -0.08 -0.01 -0.16 -0.04 0.97 0.68 1ll6A1 VAL 332 HG23 0.09 0.01 0.01 -0.04 0.95 1.01 1ll6A1 THR 333 H -0.40 0.60 0.36 -0.55 8.28 8.29 1ll6A1 THR 333 HA -0.19 0.14 0.84 -0.75 4.39 4.43 1ll6A1 THR 333 HB -1.46 -0.03 0.06 -0.04 4.32 2.84 1ll6A1 THR 333 HG23 -0.24 -0.01 -0.16 -0.04 1.22 0.77 1ll6A1 GLU 334 H -0.14 0.25 0.13 -0.55 8.60 8.30 1ll6A1 GLU 334 HA -0.16 0.18 1.15 -0.75 4.29 4.70 1ll6A1 GLU 334 HB2 -0.07 0.02 0.21 -0.04 2.09 2.21 1ll6A1 GLU 334 HB3 -0.07 -0.03 0.02 -0.04 1.99 1.87 1ll6A1 GLU 334 HG2 -0.10 -0.03 -0.08 -0.04 2.34 2.09 1ll6A1 GLU 334 HG3 -0.10 0.03 -0.31 -0.04 2.34 1.92 1ll6A1 LEU 335 H -0.10 0.62 0.20 -0.55 8.37 8.54 1ll6A1 LEU 335 HA -0.04 0.16 0.93 -0.75 4.35 4.65 1ll6A1 LEU 335 HB2 -0.11 0.01 0.17 -0.04 1.64 1.68 1ll6A1 LEU 335 HB3 -0.04 -0.06 0.09 -0.04 1.64 1.59 1ll6A1 LEU 335 HG 0.06 0.03 -0.05 -0.04 1.64 1.64 1ll6A1 LEU 335 HD13 -0.02 -0.00 -0.22 -0.04 0.93 0.65 1ll6A1 LEU 335 HD23 0.10 0.00 -0.17 -0.04 0.89 0.78 1ll6A1 GLU 336 H -0.03 0.39 -0.01 -0.55 8.60 8.41 1ll6A1 GLU 336 HA -0.01 0.00 0.32 -0.75 4.29 3.86 1ll6A1 GLU 336 HB2 -0.01 -0.01 0.13 -0.04 2.09 2.16 1ll6A1 GLU 336 HB3 0.01 0.11 -0.10 -0.04 1.99 1.98 1ll6A1 GLU 336 HG2 -0.01 -0.03 -0.03 -0.04 2.34 2.23 1ll6A1 GLU 336 HG3 -0.02 0.02 0.01 -0.04 2.34 2.31 1ll6A1 ASP 337 H -0.00 0.08 -0.11 -0.55 8.40 7.82 1ll6A1 ASP 337 HA 0.01 0.12 0.45 -0.75 4.63 4.45 1ll6A1 ASP 337 HB2 -0.02 0.08 -0.05 -0.04 2.71 2.68 1ll6A1 ASP 337 HB3 -0.02 0.05 0.08 -0.04 2.70 2.77 1ll6A1 ILE 338 H 0.01 0.16 -0.22 -0.55 8.25 7.65 1ll6A1 ILE 338 HA 0.29 0.20 0.68 -0.75 4.18 4.60 1ll6A1 ILE 338 HB 0.03 0.20 0.01 -0.04 1.89 2.09 1ll6A1 ILE 338 HG12 -0.05 -0.10 0.00 -0.04 1.49 1.30 1ll6A1 ILE 338 HG13 -0.12 0.04 -0.26 -0.04 1.21 0.84 1ll6A1 ILE 338 HG23 0.04 -0.03 -0.31 -0.04 0.93 0.60 1ll6A1 ILE 338 HD13 -0.24 -0.02 -0.08 -0.04 0.88 0.50 1ll6A1 ALA 339 H 0.04 0.15 -0.44 -0.55 8.40 7.61 1ll6A1 ALA 339 HA -0.02 -0.10 0.33 -0.75 4.34 3.80 1ll6A1 ALA 339 HB3 -0.02 0.05 0.11 -0.04 1.41 1.51 1ll6A1 ALA 340 H -0.08 0.34 0.02 -0.55 8.40 8.14 1ll6A1 ALA 340 HA -0.06 0.14 0.51 -0.75 4.34 4.18 1ll6A1 ALA 340 HB3 -0.35 0.02 -0.03 -0.04 1.41 1.02 1ll6A1 SER 341 H 0.01 0.32 0.25 -0.55 8.46 8.49 1ll6A1 SER 341 HA -0.14 0.09 0.56 -0.75 4.49 4.24 1ll6A1 SER 341 HB2 -0.26 0.08 0.27 -0.04 3.95 4.00 1ll6A1 SER 341 HB3 -0.15 -0.11 0.32 -0.04 3.93 3.96 1ll6A1 TYR 342 H -0.37 0.65 0.45 -0.55 8.29 8.47 1ll6A1 TYR 342 HA -0.28 0.03 0.54 -0.75 4.56 4.09 1ll6A1 TYR 342 HB2 0.04 0.16 0.11 -0.04 3.06 3.33 1ll6A1 TYR 342 HB3 0.03 0.05 0.23 -0.04 2.98 3.24 1ll6A1 TYR 342 HD2 0.12 0.05 -0.48 -0.04 7.15 6.81 1ll6A1 TYR 342 HE2 0.06 0.03 -0.14 -0.04 6.85 6.77 1ll6A1 SER 343 H 0.32 0.50 0.34 -0.55 8.46 9.07 1ll6A1 SER 343 HA 0.15 0.18 0.82 -0.75 4.49 4.89 1ll6A1 SER 343 HB2 0.16 0.03 -0.12 -0.04 3.95 3.98 1ll6A1 SER 343 HB3 0.31 -0.01 0.01 -0.04 3.93 4.20 1ll6A1 TYR 344 H 0.23 0.62 0.11 -0.55 8.29 8.71 1ll6A1 TYR 344 HA 0.11 0.32 0.70 -0.75 4.56 4.93 1ll6A1 TYR 344 HB2 0.23 -0.03 -0.16 -0.04 3.06 3.06 1ll6A1 TYR 344 HB3 0.18 0.03 0.06 -0.04 2.98 3.20 1ll6A1 TYR 344 HD2 0.05 -0.02 -0.25 -0.04 7.15 6.89 1ll6A1 TYR 344 HE2 0.04 0.01 -0.35 -0.04 6.85 6.51 1ll6A1 ASP 345 H -0.25 0.61 0.19 -0.55 8.40 8.40 1ll6A1 ASP 345 HA -0.17 0.22 1.06 -0.75 4.63 4.98 1ll6A1 ASP 345 HB2 -0.06 0.05 -0.06 -0.04 2.71 2.60 1ll6A1 ASP 345 HB3 -0.10 -0.11 0.12 -0.04 2.70 2.56 1ll6A1 LYS 346 H -0.20 0.25 0.18 -0.55 8.42 8.10 1ll6A1 LYS 346 HA -0.29 0.12 0.25 -0.75 4.32 3.65 1ll6A1 LYS 346 HB2 -0.03 0.00 0.16 -0.04 1.87 1.96 1ll6A1 LYS 346 HB3 -0.03 0.02 -0.01 -0.04 1.79 1.73 1ll6A1 LYS 346 HG2 0.06 0.00 0.01 -0.04 1.46 1.49 1ll6A1 LYS 346 HG3 0.08 0.05 0.02 -0.04 1.46 1.56 1ll6A1 LYS 346 HD2 0.46 0.05 -0.03 -0.04 1.69 2.13 1ll6A1 LYS 346 HD3 0.19 -0.05 -0.02 -0.04 1.68 1.77 1ll6A1 LYS 346 HE2 0.12 -0.02 -0.00 -0.04 2.99 3.05 1ll6A1 LYS 346 HE3 0.12 0.02 0.00 -0.04 2.99 3.08 1ll6A1 ASN 347 H -0.09 0.06 -0.02 -0.55 8.53 7.93 1ll6A1 ASN 347 HA -0.02 0.18 0.57 -0.75 4.76 4.73 1ll6A1 ASN 347 HB2 -0.05 -0.08 0.16 -0.04 2.88 2.87 1ll6A1 ASN 347 HB3 -0.03 0.06 0.02 -0.04 2.79 2.80 1ll6A1 ASN 347 HD21 -0.01 0.04 0.01 -0.04 7.03 7.03 1ll6A1 ASN 347 HD22 -0.02 -0.14 -0.05 -0.04 7.74 7.49 1ll6A1 LYS 348 H -0.08 0.03 -0.08 -0.55 8.42 7.73 1ll6A1 LYS 348 HA -0.02 0.13 0.26 -0.75 4.32 3.94 1ll6A1 LYS 348 HB2 -0.06 -0.04 -0.00 -0.04 1.87 1.73 1ll6A1 LYS 348 HB3 -0.07 0.00 0.06 -0.04 1.79 1.74 1ll6A1 LYS 348 HG2 -0.05 0.05 -0.03 -0.04 1.46 1.39 1ll6A1 LYS 348 HG3 -0.06 -0.07 0.03 -0.04 1.46 1.33 1ll6A1 LYS 348 HD2 -0.11 -0.01 -0.01 -0.04 1.69 1.53 1ll6A1 LYS 348 HD3 -0.07 0.02 -0.01 -0.04 1.68 1.58 1ll6A1 LYS 348 HE2 -0.08 0.02 -0.02 -0.04 2.99 2.88 1ll6A1 LYS 348 HE3 -0.12 -0.03 -0.04 -0.04 2.99 2.76 1ll6A1 ARG 349 H -0.12 0.21 -0.63 -0.55 8.46 7.38 1ll6A1 ARG 349 HA 0.01 0.13 0.28 -0.75 4.34 4.01 1ll6A1 ARG 349 HB2 0.11 -0.01 0.10 -0.04 1.90 2.06 1ll6A1 ARG 349 HB3 0.18 0.10 0.28 -0.04 1.80 2.31 1ll6A1 ARG 349 HG2 0.06 0.19 -0.05 -0.04 1.67 1.83 1ll6A1 ARG 349 HG3 0.05 0.03 -0.14 -0.04 1.67 1.57 1ll6A1 ARG 349 HD2 0.14 0.07 0.02 -0.04 3.22 3.41 1ll6A1 ARG 349 HD3 0.07 -0.05 -0.01 -0.04 3.22 3.20 1ll6A1 TYR 350 H -0.02 0.22 0.00 -0.55 8.29 7.94 1ll6A1 TYR 350 HA 0.13 0.38 0.94 -0.75 4.56 5.26 1ll6A1 TYR 350 HB2 0.01 0.08 -0.26 -0.04 3.06 2.85 1ll6A1 TYR 350 HB3 -0.04 -0.11 -0.02 -0.04 2.98 2.76 1ll6A1 TYR 350 HD2 0.01 -0.00 -0.20 -0.04 7.15 6.92 1ll6A1 TYR 350 HE2 -0.02 -0.01 -0.36 -0.04 6.85 6.41 1ll6A1 LEU 351 H -0.03 0.74 0.31 -0.55 8.37 8.84 1ll6A1 LEU 351 HA 0.19 0.29 0.94 -0.75 4.35 5.02 1ll6A1 LEU 351 HB2 0.14 -0.02 -0.17 -0.04 1.64 1.55 1ll6A1 LEU 351 HB3 0.14 -0.00 0.08 -0.04 1.64 1.82 1ll6A1 LEU 351 HG -0.35 -0.04 -0.27 -0.04 1.64 0.95 1ll6A1 LEU 351 HD13 -0.04 0.01 -0.30 -0.04 0.93 0.56 1ll6A1 LEU 351 HD23 -0.43 0.05 -0.10 -0.04 0.89 0.37 1ll6A1 ILE 352 H 0.14 0.47 0.17 -0.55 8.25 8.48 1ll6A1 ILE 352 HA -0.03 0.27 0.73 -0.75 4.18 4.40 1ll6A1 ILE 352 HB 0.18 -0.11 0.00 -0.04 1.89 1.93 1ll6A1 ILE 352 HG12 -0.33 0.06 -0.30 -0.04 1.49 0.88 1ll6A1 ILE 352 HG13 -0.21 -0.04 -0.39 -0.04 1.21 0.53 1ll6A1 ILE 352 HG23 0.15 0.01 -0.42 -0.04 0.93 0.63 1ll6A1 ILE 352 HD13 -0.65 -0.01 -0.18 -0.04 0.88 0.00 1ll6A1 SER 353 H 0.14 0.78 0.22 -0.55 8.46 9.05 1ll6A1 SER 353 HA 0.21 0.15 0.94 -0.75 4.49 5.03 1ll6A1 SER 353 HB2 0.21 0.14 0.25 -0.04 3.95 4.51 1ll6A1 SER 353 HB3 0.17 -0.01 0.38 -0.04 3.93 4.43 1ll6A1 TYR 354 H -0.04 0.44 0.16 -0.55 8.29 8.30 1ll6A1 TYR 354 HA 0.02 0.12 0.44 -0.75 4.56 4.39 1ll6A1 TYR 354 HB2 0.12 0.02 -0.07 -0.04 3.06 3.09 1ll6A1 TYR 354 HB3 0.10 -0.00 -0.22 -0.04 2.98 2.82 1ll6A1 TYR 354 HD2 0.18 0.12 -0.42 -0.04 7.15 6.99 1ll6A1 TYR 354 HE2 0.11 -0.03 -0.12 -0.04 6.85 6.78 1ll6A1 ASP 355 H 0.16 0.23 0.09 -0.55 8.40 8.32 1ll6A1 ASP 355 HA -0.05 0.06 0.72 -0.75 4.63 4.62 1ll6A1 ASP 355 HB2 -0.02 0.05 0.03 -0.04 2.71 2.73 1ll6A1 ASP 355 HB3 -0.01 0.01 -0.03 -0.04 2.70 2.62 1ll6A1 THR 356 H -0.03 0.04 0.14 -0.55 8.28 7.88 1ll6A1 THR 356 HA 0.17 0.30 0.74 -0.75 4.39 4.84 1ll6A1 THR 356 HB 0.05 0.01 0.11 -0.04 4.32 4.45 1ll6A1 THR 356 HG23 -0.04 0.06 -0.15 -0.04 1.22 1.05 1ll6A1 VAL 357 H 0.09 0.27 0.10 -0.55 8.24 8.15 1ll6A1 VAL 357 HA 0.01 0.10 0.37 -0.75 4.13 3.85 1ll6A1 VAL 357 HB 0.03 0.08 0.02 -0.04 2.12 2.21 1ll6A1 VAL 357 HG13 0.07 0.04 -0.12 -0.04 0.97 0.92 1ll6A1 VAL 357 HG23 0.05 0.02 0.03 -0.04 0.95 1.01 1ll6A1 LYS 358 H 0.02 0.07 -0.21 -0.55 8.42 7.74 1ll6A1 LYS 358 HA 0.01 0.17 0.34 -0.75 4.32 4.08 1ll6A1 LYS 358 HB2 0.00 0.02 0.09 -0.04 1.87 1.94 1ll6A1 LYS 358 HB3 -0.01 -0.04 0.02 -0.04 1.79 1.72 1ll6A1 LYS 358 HG2 -0.00 0.00 -0.02 -0.04 1.46 1.40 1ll6A1 LYS 358 HG3 0.00 0.06 0.04 -0.04 1.46 1.53 1ll6A1 LYS 358 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.61 1ll6A1 LYS 358 HD3 -0.01 0.05 0.01 -0.04 1.68 1.69 1ll6A1 LYS 358 HE2 0.00 0.05 0.01 -0.04 2.99 3.01 1ll6A1 LYS 358 HE3 0.00 -0.05 0.02 -0.04 2.99 2.92 1ll6A1 ILE 359 H -0.01 0.01 -0.26 -0.55 8.25 7.44 1ll6A1 ILE 359 HA -0.01 0.08 0.34 -0.75 4.18 3.84 1ll6A1 ILE 359 HB -0.03 -0.11 0.12 -0.04 1.89 1.84 1ll6A1 ILE 359 HG12 -0.04 -0.10 -0.05 -0.04 1.49 1.26 1ll6A1 ILE 359 HG13 -0.07 0.03 -0.26 -0.04 1.21 0.88 1ll6A1 ILE 359 HG23 -0.03 0.01 -0.22 -0.04 0.93 0.64 1ll6A1 ILE 359 HD13 -0.04 -0.02 -0.23 -0.04 0.88 0.56 1ll6A1 ALA 360 H 0.01 0.48 -0.23 -0.55 8.40 8.10 1ll6A1 ALA 360 HA 0.05 0.06 0.32 -0.75 4.34 4.01 1ll6A1 ALA 360 HB3 0.04 0.04 0.06 -0.04 1.41 1.51 1ll6A1 GLY 361 H 0.02 0.49 -0.28 -0.55 8.43 8.11 1ll6A1 GLY 361 HA2 0.02 0.05 0.34 -0.51 4.01 3.91 1ll6A1 GLY 361 HA3 0.01 0.07 0.31 -0.51 4.01 3.90 1ll6A1 LYS 362 H 0.01 0.48 -0.03 -0.55 8.42 8.33 1ll6A1 LYS 362 HA 0.04 0.02 0.34 -0.75 4.32 3.97 1ll6A1 LYS 362 HB2 0.01 -0.01 0.20 -0.04 1.87 2.03 1ll6A1 LYS 362 HB3 0.03 0.04 0.08 -0.04 1.79 1.90 1ll6A1 LYS 362 HG2 0.02 0.01 0.05 -0.04 1.46 1.50 1ll6A1 LYS 362 HG3 0.01 -0.17 0.01 -0.04 1.46 1.27 1ll6A1 LYS 362 HD2 0.04 -0.02 -0.00 -0.04 1.69 1.67 1ll6A1 LYS 362 HD3 0.07 0.07 0.07 -0.04 1.68 1.84 1ll6A1 LYS 362 HE2 0.06 0.04 -0.02 -0.04 2.99 3.03 1ll6A1 LYS 362 HE3 0.04 0.01 -0.03 -0.04 2.99 2.96 1ll6A1 LYS 363 H 0.01 0.39 -0.45 -0.55 8.42 7.81 1ll6A1 LYS 363 HA -0.00 0.02 0.51 -0.75 4.32 4.09 1ll6A1 LYS 363 HB2 0.02 0.07 0.21 -0.04 1.87 2.12 1ll6A1 LYS 363 HB3 -0.02 -0.01 0.01 -0.04 1.79 1.74 1ll6A1 LYS 363 HG2 -0.09 -0.02 0.06 -0.04 1.46 1.38 1ll6A1 LYS 363 HG3 -0.03 0.05 0.04 -0.04 1.46 1.47 1ll6A1 LYS 363 HD2 0.00 -0.12 -0.09 -0.04 1.69 1.44 1ll6A1 LYS 363 HD3 -0.04 0.03 0.01 -0.04 1.68 1.64 1ll6A1 LYS 363 HE2 -0.09 0.03 0.08 -0.04 2.99 2.97 1ll6A1 LYS 363 HE3 -0.05 -0.08 0.01 -0.04 2.99 2.83 1ll6A1 ALA 364 H 0.02 0.65 0.04 -0.55 8.40 8.56 1ll6A1 ALA 364 HA -0.06 0.00 0.28 -0.75 4.34 3.81 1ll6A1 ALA 364 HB3 -0.01 0.02 0.10 -0.04 1.41 1.47 1ll6A1 GLU 365 H 0.01 0.62 -0.17 -0.55 8.60 8.51 1ll6A1 GLU 365 HA -0.02 0.02 0.35 -0.75 4.29 3.89 1ll6A1 GLU 365 HB2 0.02 -0.04 0.05 -0.04 2.09 2.08 1ll6A1 GLU 365 HB3 0.04 0.11 0.10 -0.04 1.99 2.19 1ll6A1 GLU 365 HG2 0.08 0.07 -0.11 -0.04 2.34 2.34 1ll6A1 GLU 365 HG3 0.04 -0.04 -0.09 -0.04 2.34 2.20 1ll6A1 TYR 366 H 0.12 0.40 -0.27 -0.55 8.29 8.00 1ll6A1 TYR 366 HA 0.00 -0.02 0.48 -0.75 4.56 4.27 1ll6A1 TYR 366 HB2 -0.06 0.01 0.17 -0.04 3.06 3.13 1ll6A1 TYR 366 HB3 -0.09 0.17 0.22 -0.04 2.98 3.24 1ll6A1 TYR 366 HD2 -0.08 0.03 -0.08 -0.04 7.15 6.98 1ll6A1 TYR 366 HE2 -0.09 -0.02 -0.05 -0.04 6.85 6.66 1ll6A1 ILE 367 H 0.00 0.49 -0.17 -0.55 8.25 8.02 1ll6A1 ILE 367 HA -0.08 -0.05 0.40 -0.75 4.18 3.70 1ll6A1 ILE 367 HB -0.20 0.27 0.23 -0.04 1.89 2.15 1ll6A1 ILE 367 HG12 -0.02 -0.05 0.02 -0.04 1.49 1.39 1ll6A1 ILE 367 HG13 0.03 0.10 0.01 -0.04 1.21 1.32 1ll6A1 ILE 367 HG23 -0.34 -0.03 -0.12 -0.04 0.93 0.40 1ll6A1 ILE 367 HD13 -0.11 -0.05 -0.21 -0.04 0.88 0.48 1ll6A1 THR 368 H -0.17 0.58 0.02 -0.55 8.28 8.16 1ll6A1 THR 368 HA 0.09 0.07 0.32 -0.75 4.39 4.11 1ll6A1 THR 368 HB 0.03 -0.04 0.05 -0.04 4.32 4.32 1ll6A1 THR 368 HG23 -0.17 0.03 0.06 -0.04 1.22 1.10 1ll6A1 LYS 369 H -0.06 0.63 0.01 -0.55 8.42 8.45 1ll6A1 LYS 369 HA -0.02 -0.04 0.26 -0.75 4.32 3.77 1ll6A1 LYS 369 HB2 -0.07 0.22 0.21 -0.04 1.87 2.19 1ll6A1 LYS 369 HB3 -0.06 -0.07 -0.01 -0.04 1.79 1.61 1ll6A1 LYS 369 HG2 0.02 -0.08 0.01 -0.04 1.46 1.36 1ll6A1 LYS 369 HG3 -0.00 -0.06 0.06 -0.04 1.46 1.42 1ll6A1 LYS 369 HD2 0.00 -0.03 0.03 -0.04 1.69 1.65 1ll6A1 LYS 369 HD3 -0.00 0.21 0.14 -0.04 1.68 1.98 1ll6A1 LYS 369 HE2 0.01 -0.03 0.01 -0.04 2.99 2.95 1ll6A1 LYS 369 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.92 1ll6A1 ASN 370 H -0.18 0.41 -0.56 -0.55 8.53 7.65 1ll6A1 ASN 370 HA -0.11 0.12 0.86 -0.75 4.76 4.88 1ll6A1 ASN 370 HB2 -0.48 0.24 0.12 -0.04 2.88 2.71 1ll6A1 ASN 370 HB3 -0.23 -0.11 0.12 -0.04 2.79 2.53 1ll6A1 ASN 370 HD21 -0.49 -0.13 -0.02 -0.04 7.03 6.35 1ll6A1 ASN 370 HD22 -1.01 0.52 0.12 -0.04 7.74 7.33 1ll6A1 GLY 371 H 0.01 0.58 -0.07 -0.55 8.43 8.42 1ll6A1 GLY 371 HA2 0.09 0.08 0.36 -0.51 4.01 4.03 1ll6A1 GLY 371 HA3 0.01 -0.08 0.35 -0.51 4.01 3.78 1ll6A1 MET 372 H 0.07 0.41 -0.09 -0.55 8.47 8.31 1ll6A1 MET 372 HA 0.03 0.21 0.33 -0.75 4.52 4.33 1ll6A1 MET 372 HB2 -0.00 0.02 0.14 -0.04 2.15 2.26 1ll6A1 MET 372 HB3 0.03 0.04 0.14 -0.04 2.03 2.19 1ll6A1 MET 372 HG2 -0.02 0.02 0.02 -0.04 2.63 2.61 1ll6A1 MET 372 HG3 -0.09 0.08 -0.19 -0.04 2.56 2.31 1ll6A1 MET 372 HE3 0.04 -0.02 -0.06 -0.04 2.10 2.02 1ll6A1 GLY 373 H 0.06 0.45 0.22 -0.55 8.43 8.63 1ll6A1 GLY 373 HA2 0.07 0.19 0.23 -0.51 4.01 3.99 1ll6A1 GLY 373 HA3 0.04 -0.03 0.02 -0.51 4.01 3.53 1ll6A1 GLY 374 H 0.09 0.14 -0.17 -0.55 8.43 7.95 1ll6A1 GLY 374 HA2 0.06 0.01 0.27 -0.51 4.01 3.84 1ll6A1 GLY 374 HA3 0.11 0.32 1.08 -0.51 4.01 5.01 1ll6A1 GLY 375 H -0.02 0.58 0.33 -0.55 8.43 8.77 1ll6A1 GLY 375 HA2 -0.29 0.26 1.00 -0.51 4.01 4.47 1ll6A1 GLY 375 HA3 -0.55 -0.04 0.29 -0.51 4.01 3.21 1ll6A1 MET 376 H -0.41 0.64 0.05 -0.55 8.47 8.21 1ll6A1 MET 376 HA 0.04 0.37 0.91 -0.75 4.52 5.09 1ll6A1 MET 376 HB2 0.12 0.04 -0.24 -0.04 2.15 2.03 1ll6A1 MET 376 HB3 0.06 -0.02 -0.21 -0.04 2.03 1.81 1ll6A1 MET 376 HG2 0.27 0.02 -0.22 -0.04 2.63 2.66 1ll6A1 MET 376 HG3 0.32 -0.02 -0.23 -0.04 2.56 2.59 1ll6A1 MET 376 HE3 0.41 -0.01 -0.27 -0.04 2.10 2.19 1ll6A1 TRP 377 H 0.48 0.51 0.32 -0.55 7.97 8.72 1ll6A1 TRP 377 HA 0.31 0.37 1.10 -0.75 4.62 5.65 1ll6A1 TRP 377 HB2 0.20 -0.02 0.02 -0.04 3.23 3.39 1ll6A1 TRP 377 HB3 0.16 -0.11 -0.21 -0.04 3.23 3.03 1ll6A1 TRP 377 HD1 0.11 0.01 -0.35 -0.04 7.22 6.95 1ll6A1 TRP 377 HE1 0.04 -0.02 -0.23 -0.04 10.20 9.95 1ll6A1 TRP 377 HE3 0.33 0.22 -0.20 -0.04 7.59 7.90 1ll6A1 TRP 377 HZ2 0.02 -0.01 -0.11 -0.04 7.44 7.31 1ll6A1 TRP 377 HZ3 0.19 -0.03 -0.03 -0.04 7.13 7.22 1ll6A1 TRP 377 HH2 0.02 0.07 -0.07 -0.04 7.19 7.17 1ll6A1 TRP 378 H 0.51 0.55 0.20 -0.55 7.97 8.69 1ll6A1 TRP 378 HA 0.17 0.04 0.87 -0.75 4.62 4.95 1ll6A1 TRP 378 HB2 0.04 0.05 -0.07 -0.04 3.23 3.22 1ll6A1 TRP 378 HB3 -0.18 0.00 0.14 -0.04 3.23 3.15 1ll6A1 TRP 378 HD1 -0.18 -0.05 -0.22 -0.04 7.22 6.72 1ll6A1 TRP 378 HE1 -0.22 -0.00 -0.09 -0.04 10.20 9.85 1ll6A1 TRP 378 HE3 -1.00 0.06 -0.06 -0.04 7.59 6.55 1ll6A1 TRP 378 HZ2 0.15 0.00 -0.05 -0.04 7.44 7.50 1ll6A1 TRP 378 HZ3 -0.69 0.03 -0.08 -0.04 7.13 6.35 1ll6A1 TRP 378 HH2 0.34 -0.01 -0.06 -0.04 7.19 7.42 1ll6A1 GLU 379 H -0.01 0.23 0.19 -0.55 8.60 8.46 1ll6A1 GLU 379 HA -0.16 0.22 0.31 -0.75 4.29 3.92 1ll6A1 GLU 379 HB2 -0.89 0.11 0.06 -0.04 2.09 1.33 1ll6A1 GLU 379 HB3 -1.84 0.03 0.15 -0.04 1.99 0.28 1ll6A1 GLU 379 HG2 -1.42 0.03 -0.04 -0.04 2.34 0.87 1ll6A1 GLU 379 HG3 -0.91 0.01 -0.10 -0.04 2.34 1.29 1ll6A1 SER 380 H -0.25 0.64 0.23 -0.55 8.46 8.54 1ll6A1 SER 380 HA -0.11 0.01 0.09 -0.75 4.49 3.73 1ll6A1 SER 380 HB2 0.09 0.07 0.03 -0.04 3.95 4.11 1ll6A1 SER 380 HB3 -0.13 0.03 0.07 -0.04 3.93 3.86 1ll6A1 SER 381 H -0.47 -0.00 -0.20 -0.55 8.46 7.24 1ll6A1 SER 381 HA -1.04 0.26 0.72 -0.75 4.49 3.67 1ll6A1 SER 381 HB2 -0.28 0.10 0.02 -0.04 3.95 3.75 1ll6A1 SER 381 HB3 -0.64 0.02 0.04 -0.04 3.93 3.31 1ll6A1 SER 382 H -0.12 0.28 0.12 -0.55 8.46 8.19 1ll6A1 SER 382 HA 0.07 0.17 0.46 -0.75 4.49 4.43 1ll6A1 SER 382 HB2 0.18 0.37 0.31 -0.04 3.95 4.77 1ll6A1 SER 382 HB3 0.18 -0.15 0.26 -0.04 3.93 4.18 1ll6A1 ASP 383 H -0.01 0.19 -0.36 -0.55 8.40 7.67 1ll6A1 ASP 383 HA 0.28 0.01 0.57 -0.75 4.63 4.73 1ll6A1 ASP 383 HB2 -0.02 -0.05 0.04 -0.04 2.71 2.63 1ll6A1 ASP 383 HB3 0.01 0.16 0.01 -0.04 2.70 2.85 1ll6A1 LYS 384 H 0.41 0.03 0.16 -0.55 8.42 8.47 1ll6A1 LYS 384 HA 0.04 0.19 0.74 -0.75 4.32 4.53 1ll6A1 LYS 384 HB2 0.23 0.11 -0.08 -0.04 1.87 2.08 1ll6A1 LYS 384 HB3 0.04 -0.05 0.07 -0.04 1.79 1.81 1ll6A1 LYS 384 HG2 -0.13 0.09 0.11 -0.04 1.46 1.49 1ll6A1 LYS 384 HG3 -0.37 -0.08 -0.05 -0.04 1.46 0.92 1ll6A1 LYS 384 HD2 -0.05 0.00 0.03 -0.04 1.69 1.63 1ll6A1 LYS 384 HD3 -0.08 -0.05 0.03 -0.04 1.68 1.55 1ll6A1 LYS 384 HE2 -0.27 0.12 0.03 -0.04 2.99 2.83 1ll6A1 LYS 384 HE3 -0.89 0.04 -0.00 -0.04 2.99 2.10 1ll6A1 THR 385 H 0.03 0.13 0.05 -0.55 8.28 7.93 1ll6A1 THR 385 HA 0.02 0.21 0.83 -0.75 4.39 4.70 1ll6A1 THR 385 HB 0.01 -0.11 0.18 -0.04 4.32 4.36 1ll6A1 THR 385 HG23 0.03 0.04 -0.08 -0.04 1.22 1.16 1ll6A1 GLY 386 H 0.00 0.17 0.13 -0.55 8.43 8.18 1ll6A1 GLY 386 HA2 -0.00 0.12 0.36 -0.51 4.01 3.97 1ll6A1 GLY 386 HA3 0.01 0.02 0.32 -0.51 4.01 3.85 1ll6A1 ASN 387 H 0.01 0.17 0.16 -0.55 8.53 8.32 1ll6A1 ASN 387 HA 0.01 0.11 0.33 -0.75 4.76 4.45 1ll6A1 ASN 387 HB2 0.01 -0.02 0.14 -0.04 2.88 2.97 1ll6A1 ASN 387 HB3 0.02 0.03 0.02 -0.04 2.79 2.81 1ll6A1 ASN 387 HD21 0.00 0.04 0.01 -0.04 7.03 7.04 1ll6A1 ASN 387 HD22 0.01 -0.01 0.03 -0.04 7.74 7.73 1ll6A1 GLU 388 H 0.03 0.27 -0.40 -0.55 8.60 7.96 1ll6A1 GLU 388 HA 0.09 0.11 0.78 -0.75 4.29 4.51 1ll6A1 GLU 388 HB2 0.05 0.05 0.02 -0.04 2.09 2.17 1ll6A1 GLU 388 HB3 0.11 -0.05 0.10 -0.04 1.99 2.11 1ll6A1 GLU 388 HG2 0.08 -0.04 0.04 -0.04 2.34 2.38 1ll6A1 GLU 388 HG3 0.05 -0.00 -0.13 -0.04 2.34 2.21 1ll6A1 SER 389 H 0.03 0.59 -0.30 -0.55 8.46 8.22 1ll6A1 SER 389 HA 0.09 0.10 0.43 -0.75 4.49 4.35 1ll6A1 SER 389 HB2 -0.01 0.08 -0.11 -0.04 3.95 3.87 1ll6A1 SER 389 HB3 -0.04 0.07 0.07 -0.04 3.93 3.99 1ll6A1 LEU 390 H -0.08 0.19 0.17 -0.55 8.37 8.11 1ll6A1 LEU 390 HA -0.07 0.05 0.34 -0.75 4.35 3.91 1ll6A1 LEU 390 HB2 -0.19 -0.02 0.05 -0.04 1.64 1.44 1ll6A1 LEU 390 HB3 -0.04 0.05 -0.05 -0.04 1.64 1.56 1ll6A1 LEU 390 HG -1.13 -0.00 0.06 -0.04 1.64 0.52 1ll6A1 LEU 390 HD13 -0.35 0.03 -0.03 -0.04 0.93 0.54 1ll6A1 LEU 390 HD23 -0.31 0.03 -0.29 -0.04 0.89 0.28 1ll6A1 VAL 391 H -0.26 0.08 -0.22 -0.55 8.24 7.29 1ll6A1 VAL 391 HA -0.51 0.14 0.30 -0.75 4.13 3.30 1ll6A1 VAL 391 HB -0.48 -0.02 -0.01 -0.04 2.12 1.57 1ll6A1 VAL 391 HG13 -1.19 0.04 -0.16 -0.04 0.97 -0.39 1ll6A1 VAL 391 HG23 -1.56 -0.00 -0.12 -0.04 0.95 -0.78 1ll6A1 GLY 392 H -0.17 0.01 -0.27 -0.55 8.43 7.45 1ll6A1 GLY 392 HA2 -0.14 0.06 0.40 -0.51 4.01 3.83 1ll6A1 GLY 392 HA3 -0.08 0.09 0.23 -0.51 4.01 3.73 1ll6A1 THR 393 H -0.04 0.51 -0.34 -0.55 8.28 7.86 1ll6A1 THR 393 HA -0.01 0.01 0.21 -0.75 4.39 3.85 1ll6A1 THR 393 HB 0.03 0.08 0.03 -0.04 4.32 4.41 1ll6A1 THR 393 HG23 0.01 0.02 -0.03 -0.04 1.22 1.18 1ll6A1 VAL 394 H 0.06 0.46 -0.15 -0.55 8.24 8.05 1ll6A1 VAL 394 HA 0.07 0.01 0.26 -0.75 4.13 3.72 1ll6A1 VAL 394 HB 0.45 0.06 0.07 -0.04 2.12 2.66 1ll6A1 VAL 394 HG13 0.17 0.00 -0.08 -0.04 0.97 1.02 1ll6A1 VAL 394 HG23 0.32 0.09 0.02 -0.04 0.95 1.35 1ll6A1 VAL 395 H -0.01 0.59 -0.17 -0.55 8.24 8.10 1ll6A1 VAL 395 HA 0.04 0.11 0.31 -0.75 4.13 3.84 1ll6A1 VAL 395 HB -0.08 0.01 0.15 -0.04 2.12 2.16 1ll6A1 VAL 395 HG13 -0.04 -0.02 -0.16 -0.04 0.97 0.71 1ll6A1 VAL 395 HG23 -0.12 0.06 0.02 -0.04 0.95 0.86 1ll6A1 ASN 396 H -0.02 0.61 -0.05 -0.55 8.53 8.53 1ll6A1 ASN 396 HA -0.00 -0.05 0.39 -0.75 4.76 4.34 1ll6A1 ASN 396 HB2 -0.01 0.15 0.12 -0.04 2.88 3.10 1ll6A1 ASN 396 HB3 -0.00 -0.03 -0.02 -0.04 2.79 2.70 1ll6A1 ASN 396 HD21 -0.02 -0.06 -0.04 -0.04 7.03 6.87 1ll6A1 ASN 396 HD22 -0.01 -0.01 -0.05 -0.04 7.74 7.62 1ll6A1 GLY 397 H 0.00 0.63 -0.11 -0.55 8.43 8.41 1ll6A1 GLY 397 HA2 -0.01 0.00 0.44 -0.51 4.01 3.94 1ll6A1 GLY 397 HA3 -0.01 -0.03 0.30 -0.51 4.01 3.76 1ll6A1 LEU 398 H -0.02 0.33 -0.48 -0.55 8.37 7.65 1ll6A1 LEU 398 HA -0.22 0.05 0.63 -0.75 4.35 4.06 1ll6A1 LEU 398 HB2 -0.03 0.14 0.24 -0.04 1.64 1.95 1ll6A1 LEU 398 HB3 0.04 0.00 0.00 -0.04 1.64 1.64 1ll6A1 LEU 398 HG -0.96 0.00 0.01 -0.04 1.64 0.65 1ll6A1 LEU 398 HD13 -0.35 -0.01 -0.02 -0.04 0.93 0.52 1ll6A1 LEU 398 HD23 0.02 -0.03 -0.16 -0.04 0.89 0.69 1ll6A1 GLY 399 H 0.01 0.31 -0.51 -0.55 8.43 7.70 1ll6A1 GLY 399 HA2 0.04 -0.04 0.27 -0.51 4.01 3.76 1ll6A1 GLY 399 HA3 0.08 0.16 0.77 -0.51 4.01 4.51 1ll6A1 GLY 400 H 0.03 0.53 0.15 -0.55 8.43 8.59 1ll6A1 GLY 400 HA2 0.00 -0.08 0.03 -0.51 4.01 3.45 1ll6A1 GLY 400 HA3 0.01 0.06 0.54 -0.51 4.01 4.11 1ll6A1 THR 401 H -0.01 0.09 0.08 -0.55 8.28 7.90 1ll6A1 THR 401 HA 0.01 0.13 0.17 -0.75 4.39 3.96 1ll6A1 THR 401 HB -0.01 0.13 0.04 -0.04 4.32 4.43 1ll6A1 THR 401 HG23 -0.04 0.01 0.05 -0.04 1.22 1.19 1ll6A1 GLY 402 H 0.01 0.03 -0.29 -0.55 8.43 7.64 1ll6A1 GLY 402 HA2 0.01 0.05 0.28 -0.51 4.01 3.84 1ll6A1 GLY 402 HA3 0.01 -0.02 0.22 -0.51 4.01 3.71 1ll6A1 LYS 403 H 0.05 0.34 -0.65 -0.55 8.42 7.61 1ll6A1 LYS 403 HA 0.03 0.13 0.77 -0.75 4.32 4.49 1ll6A1 LYS 403 HB2 0.12 0.09 -0.22 -0.04 1.87 1.81 1ll6A1 LYS 403 HB3 0.23 0.01 0.06 -0.04 1.79 2.04 1ll6A1 LYS 403 HG2 0.11 0.04 0.09 -0.04 1.46 1.66 1ll6A1 LYS 403 HG3 0.05 -0.01 -0.02 -0.04 1.46 1.44 1ll6A1 LYS 403 HD2 0.03 -0.10 -0.22 -0.04 1.69 1.37 1ll6A1 LYS 403 HD3 0.05 0.27 -0.11 -0.04 1.68 1.86 1ll6A1 LYS 403 HE2 0.07 0.04 0.07 -0.04 2.99 3.12 1ll6A1 LYS 403 HE3 0.04 -0.06 -0.00 -0.04 2.99 2.93 1ll6A1 LEU 404 H 0.05 0.49 -0.20 -0.55 8.37 8.17 1ll6A1 LEU 404 HA 0.14 0.08 0.46 -0.75 4.35 4.28 1ll6A1 LEU 404 HB2 0.04 0.11 0.04 -0.04 1.64 1.79 1ll6A1 LEU 404 HB3 0.06 0.04 0.02 -0.04 1.64 1.72 1ll6A1 LEU 404 HG 0.06 -0.08 -0.09 -0.04 1.64 1.49 1ll6A1 LEU 404 HD13 0.01 -0.02 -0.16 -0.04 0.93 0.72 1ll6A1 LEU 404 HD23 0.13 -0.05 -0.17 -0.04 0.89 0.76 1ll6A1 GLU 405 H 0.06 0.59 -0.08 -0.55 8.60 8.62 1ll6A1 GLU 405 HA -0.01 -0.26 0.33 -0.75 4.29 3.60 1ll6A1 GLU 405 HB2 -0.00 0.42 -0.17 -0.04 2.09 2.30 1ll6A1 GLU 405 HB3 0.06 -0.09 -0.08 -0.04 1.99 1.84 1ll6A1 GLU 405 HG2 0.04 0.03 -0.42 -0.04 2.34 1.94 1ll6A1 GLU 405 HG3 0.02 0.05 -0.10 -0.04 2.34 2.27 1ll6A1 GLN 406 H -0.00 0.13 0.13 -0.55 8.47 8.18 1ll6A1 GLN 406 HA -0.00 0.15 0.79 -0.75 4.36 4.55 1ll6A1 GLN 406 HB2 -0.00 -0.03 0.18 -0.04 2.15 2.25 1ll6A1 GLN 406 HB3 -0.00 -0.06 0.01 -0.04 2.02 1.93 1ll6A1 GLN 406 HG2 -0.00 0.14 -0.05 -0.04 2.40 2.45 1ll6A1 GLN 406 HG3 -0.01 -0.08 -0.01 -0.04 2.39 2.26 1ll6A1 GLN 406 HE21 0.00 -0.08 -0.20 -0.04 6.97 6.65 1ll6A1 GLN 406 HE22 0.01 0.40 -0.57 -0.04 7.69 7.49 1ll6A1 ARG 407 H -0.00 0.37 -0.02 -0.55 8.46 8.26 1ll6A1 ARG 407 HA 0.01 0.04 0.48 -0.75 4.34 4.11 1ll6A1 ARG 407 HB2 0.06 -0.01 -0.23 -0.04 1.90 1.68 1ll6A1 ARG 407 HB3 0.06 0.02 0.00 -0.04 1.80 1.83 1ll6A1 ARG 407 HG2 0.02 0.06 0.03 -0.04 1.67 1.74 1ll6A1 ARG 407 HG3 0.04 -0.01 0.05 -0.04 1.67 1.71 1ll6A1 ARG 407 HD2 0.07 -0.04 -0.05 -0.04 3.22 3.17 1ll6A1 ARG 407 HD3 0.15 -0.05 -0.08 -0.04 3.22 3.19 1ll6A1 GLU 408 H -0.00 0.06 0.07 -0.55 8.60 8.18 1ll6A1 GLU 408 HA -0.01 0.28 0.71 -0.75 4.29 4.51 1ll6A1 GLU 408 HB2 -0.01 -0.11 0.11 -0.04 2.09 2.04 1ll6A1 GLU 408 HB3 -0.02 -0.02 0.12 -0.04 1.99 2.04 1ll6A1 GLU 408 HG2 -0.02 0.18 0.08 -0.04 2.34 2.53 1ll6A1 GLU 408 HG3 -0.02 0.15 0.15 -0.04 2.34 2.58 1ll6A1 ASN 409 H -0.01 0.52 0.25 -0.55 8.53 8.74 1ll6A1 ASN 409 HA 0.04 0.07 0.57 -0.75 4.76 4.68 1ll6A1 ASN 409 HB2 0.06 -0.16 0.16 -0.04 2.88 2.90 1ll6A1 ASN 409 HB3 0.01 0.06 -0.22 -0.04 2.79 2.60 1ll6A1 ASN 409 HD21 -0.08 0.30 0.01 -0.04 7.03 7.22 1ll6A1 ASN 409 HD22 -0.04 0.31 0.06 -0.04 7.74 8.03 1ll6A1 GLU 410 H 0.14 0.13 0.13 -0.55 8.60 8.46 1ll6A1 GLU 410 HA -0.00 0.08 0.79 -0.75 4.29 4.41 1ll6A1 GLU 410 HB2 0.06 0.02 0.04 -0.04 2.09 2.17 1ll6A1 GLU 410 HB3 0.33 0.01 0.05 -0.04 1.99 2.34 1ll6A1 GLU 410 HG2 0.00 0.04 -0.06 -0.04 2.34 2.28 1ll6A1 GLU 410 HG3 -0.61 0.01 -0.38 -0.04 2.34 1.32 1ll6A1 LEU 411 H 0.01 0.09 0.16 -0.55 8.37 8.08 1ll6A1 LEU 411 HA 0.32 0.24 0.77 -0.75 4.35 4.94 1ll6A1 LEU 411 HB2 0.03 -0.04 0.08 -0.04 1.64 1.67 1ll6A1 LEU 411 HB3 0.12 0.01 0.06 -0.04 1.64 1.79 1ll6A1 LEU 411 HG -0.04 0.01 -0.28 -0.04 1.64 1.30 1ll6A1 LEU 411 HD13 -0.07 0.01 -0.01 -0.04 0.93 0.82 1ll6A1 LEU 411 HD23 -0.32 0.07 -0.23 -0.04 0.89 0.36 1ll6A1 SER 412 H -0.07 -0.00 0.11 -0.55 8.46 7.95 1ll6A1 SER 412 HA 0.01 0.11 0.49 -0.75 4.49 4.36 1ll6A1 SER 412 HB2 -0.02 -0.00 0.11 -0.04 3.95 4.00 1ll6A1 SER 412 HB3 -0.08 -0.02 0.22 -0.04 3.93 4.02 1ll6A1 TYR 413 H 0.10 0.29 0.14 -0.55 8.29 8.27 1ll6A1 TYR 413 HA 0.05 0.19 0.80 -0.75 4.56 4.85 1ll6A1 TYR 413 HB2 -0.07 0.01 0.09 -0.04 3.06 3.05 1ll6A1 TYR 413 HB3 -0.03 0.13 0.15 -0.04 2.98 3.18 1ll6A1 TYR 413 HD2 0.02 0.06 -0.12 -0.04 7.15 7.07 1ll6A1 TYR 413 HE2 0.04 0.16 -0.24 -0.04 6.85 6.77 1ll6A1 PRO 414 HA 0.05 0.10 0.33 -0.51 4.44 4.41 1ll6A1 PRO 414 HB2 0.14 0.03 -0.01 -0.04 2.28 2.40 1ll6A1 PRO 414 HB3 0.08 0.01 0.07 -0.04 2.02 2.13 1ll6A1 PRO 414 HG2 0.06 0.08 0.01 -0.04 2.03 2.14 1ll6A1 PRO 414 HG3 0.02 0.01 -0.03 -0.04 2.03 1.98 1ll6A1 PRO 414 HD2 -0.10 0.04 0.08 -0.04 3.68 3.66 1ll6A1 PRO 414 HD3 -0.10 0.40 -0.25 -0.04 3.65 3.65 1ll6A1 GLU 415 H 0.13 0.14 -0.19 -0.55 8.60 8.13 1ll6A1 GLU 415 HA 0.08 0.17 0.67 -0.75 4.29 4.45 1ll6A1 GLU 415 HB2 0.20 0.01 -0.03 -0.04 2.09 2.23 1ll6A1 GLU 415 HB3 0.12 -0.05 0.11 -0.04 1.99 2.13 1ll6A1 GLU 415 HG2 0.19 0.02 -0.10 -0.04 2.34 2.40 1ll6A1 GLU 415 HG3 0.23 0.01 -0.03 -0.04 2.34 2.51 1ll6A1 SER 416 H 0.06 0.41 -0.38 -0.55 8.46 8.01 1ll6A1 SER 416 HA 0.01 -0.03 0.44 -0.75 4.49 4.15 1ll6A1 SER 416 HB2 0.04 0.18 0.20 -0.04 3.95 4.33 1ll6A1 SER 416 HB3 0.02 0.03 0.21 -0.04 3.93 4.14 1ll6A1 VAL 417 H -0.11 0.10 0.23 -0.55 8.24 7.91 1ll6A1 VAL 417 HA -0.12 0.13 0.64 -0.75 4.13 4.03 1ll6A1 VAL 417 HB -0.18 0.05 0.14 -0.04 2.12 2.08 1ll6A1 VAL 417 HG13 -0.67 -0.02 -0.11 -0.04 0.97 0.13 1ll6A1 VAL 417 HG23 -0.16 -0.01 0.09 -0.04 0.95 0.83 1ll6A1 TYR 418 H 0.00 0.13 -0.18 -0.55 8.29 7.69 1ll6A1 TYR 418 HA -0.07 0.38 0.96 -0.75 4.56 5.08 1ll6A1 TYR 418 HB2 -0.16 0.03 0.11 -0.04 3.06 2.99 1ll6A1 TYR 418 HB3 -0.16 -0.20 0.13 -0.04 2.98 2.71 1ll6A1 TYR 418 HD2 -0.11 0.15 -0.19 -0.04 7.15 6.96 1ll6A1 TYR 418 HE2 -0.06 0.00 -0.17 -0.04 6.85 6.59 1ll6A1 ASP 419 H 0.04 0.55 0.22 -0.55 8.40 8.66 1ll6A1 ASP 419 HA -0.01 0.20 0.32 -0.75 4.63 4.39 1ll6A1 ASP 419 HB2 0.00 -0.06 0.12 -0.04 2.71 2.73 1ll6A1 ASP 419 HB3 -0.01 0.06 0.01 -0.04 2.70 2.73 1ll6A1 ASN 420 H -0.06 0.09 0.01 -0.55 8.53 8.03 1ll6A1 ASN 420 HA -0.08 0.11 0.33 -0.75 4.76 4.36 1ll6A1 ASN 420 HB2 -0.17 0.09 0.07 -0.04 2.88 2.83 1ll6A1 ASN 420 HB3 -0.12 0.05 0.09 -0.04 2.79 2.76 1ll6A1 ASN 420 HD21 -0.86 0.46 0.11 -0.04 7.03 6.70 1ll6A1 ASN 420 HD22 -0.41 0.01 0.01 -0.04 7.74 7.32 1ll6A1 LEU 421 H -0.16 -0.03 -0.35 -0.55 8.37 7.29 1ll6A1 LEU 421 HA -0.43 0.09 0.36 -0.75 4.35 3.62 1ll6A1 LEU 421 HB2 -0.35 -0.12 0.07 -0.04 1.64 1.20 1ll6A1 LEU 421 HB3 -0.16 0.06 0.07 -0.04 1.64 1.58 1ll6A1 LEU 421 HG -0.86 0.00 0.01 -0.04 1.64 0.75 1ll6A1 LEU 421 HD13 -0.49 0.01 -0.17 -0.04 0.93 0.23 1ll6A1 LEU 421 HD23 -0.29 0.07 -0.17 -0.04 0.89 0.45 1ll6A1 LYS 422 H -0.06 0.43 -0.05 -0.55 8.42 8.18 1ll6A1 LYS 422 HA -0.01 0.12 0.43 -0.75 4.32 4.10 1ll6A1 LYS 422 HB2 -0.00 0.03 0.21 -0.04 1.87 2.07 1ll6A1 LYS 422 HB3 -0.01 -0.02 0.21 -0.04 1.79 1.92 1ll6A1 LYS 422 HG2 0.01 -0.11 -0.04 -0.04 1.46 1.28 1ll6A1 LYS 422 HG3 0.02 -0.02 0.15 -0.04 1.46 1.57 1ll6A1 LYS 422 HD2 0.02 0.09 0.16 -0.04 1.69 1.93 1ll6A1 LYS 422 HD3 0.02 -0.03 0.06 -0.04 1.68 1.69 1ll6A1 LYS 422 HE2 0.00 -0.02 0.01 -0.04 2.99 2.95 1ll6A1 LYS 422 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.89 1ll6A1 ASN 423 H -0.06 0.44 -0.35 -0.55 8.53 8.01 1ll6A1 ASN 423 HA -0.01 0.14 0.76 -0.75 4.76 4.89 1ll6A1 ASN 423 HB2 -0.03 0.00 0.05 -0.04 2.88 2.86 1ll6A1 ASN 423 HB3 -0.01 -0.06 0.15 -0.04 2.79 2.82 1ll6A1 ASN 423 HD21 -0.00 -0.08 -0.08 -0.04 7.03 6.83 1ll6A1 ASN 423 HD22 -0.00 0.14 -0.23 -0.04 7.74 7.60 1ll6A1 GLY 424 H -0.08 0.58 -0.41 -0.55 8.43 7.97 1ll6A1 GLY 424 HA2 0.06 0.10 0.30 -0.51 4.01 3.96 1ll6A1 GLY 424 HA3 0.10 -0.02 0.39 -0.51 4.01 3.96 1ll6A1 MET 425 H -0.09 0.53 0.00 -0.55 8.47 8.37 1ll6A1 MET 425 HA -0.07 -0.03 0.33 -0.75 4.52 3.99 1ll6A1 MET 425 HB2 0.12 0.10 0.03 -0.04 2.15 2.35 1ll6A1 MET 425 HB3 -0.04 -0.04 0.06 -0.04 2.03 1.97 1ll6A1 MET 425 HG2 -0.27 0.07 -0.14 -0.04 2.63 2.25 1ll6A1 MET 425 HG3 0.01 -0.01 -0.13 -0.04 2.56 2.39 1ll6A1 MET 425 HE3 -0.39 -0.02 -0.06 -0.04 2.10 1.59 1ll6A1 PRO 426 HA -0.00 0.11 0.62 -0.51 4.44 4.65 1ll6A1 PRO 426 HB2 -0.01 0.10 -0.01 -0.04 2.28 2.32 1ll6A1 PRO 426 HB3 -0.00 -0.04 0.11 -0.04 2.02 2.05 1ll6A1 PRO 426 HG2 -0.01 -0.03 0.00 -0.04 2.03 1.96 1ll6A1 PRO 426 HG3 -0.00 0.15 -0.05 -0.04 2.03 2.09 1ll6A1 PRO 426 HD2 -0.03 -0.01 0.08 -0.04 3.68 3.67 1ll6A1 PRO 426 HD3 -0.03 0.17 -0.16 -0.04 3.65 3.59 1ll6A1 SER 427 H -0.00 0.11 0.03 -0.55 8.46 8.05 1ll6A1 SER 427 HA -0.01 0.28 0.69 -0.75 4.49 4.70 1ll6A1 SER 427 HB2 0.00 -0.03 0.09 -0.04 3.95 3.97 1ll6A1 SER 427 HB3 0.00 -0.00 0.08 -0.04 3.93 3.96