============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 51 rings ring int. center anis. iso. PHE 15 1.000 3.924 5.378 27.644 -99.200 -91.000 TYR 25 0.840 8.597 4.032 27.194 -99.200 -91.000 PHE 27 1.000 5.022 1.264 36.859 -99.200 -91.000 TYR 47 0.840 0.761 3.304 31.994 -99.200 -91.000 PHE 51 1.000 3.170 13.413 44.224 -99.200 -91.000 TYR 59 0.840 5.066 3.379 48.103 -99.200 -91.000 PHE 71 1.000 8.374 27.208 42.706 -99.200 -91.000 PHE 72 1.000 7.657 26.347 33.928 -99.200 -91.000 PHE 86 1.000 4.837 10.495 48.128 -99.200 -91.000 TYR 90 0.840 11.361 7.453 52.026 -99.200 -91.000 TYR 95 0.840 17.976 4.484 47.207 -99.200 -91.000 TYR 96 0.840 17.673 14.396 42.031 -99.200 -91.000 PHE 98 1.000 23.100 15.238 38.085 -99.200 -91.000 PHE 105 1.000 17.334 17.422 46.852 -99.200 -91.000 TRP 109 1.040 11.986 26.835 53.690 -99.200 -91.000 TRP6 109 1.020 9.798 27.729 53.813 -99.200 -91.000 TRP 117 1.040 3.454 31.742 45.157 -99.200 -91.000 TRP6 117 1.020 4.566 29.688 45.543 -99.200 -91.000 TYR 119 0.840 -1.032 33.056 51.862 -99.200 -91.000 TYR 121 0.840 2.940 25.240 49.253 -99.200 -91.000 HIS 148 0.900 23.540 16.458 42.693 -99.200 -91.000 PHE 157 1.000 27.500 12.564 44.893 -99.200 -91.000 TYR 159 0.840 27.988 4.514 34.740 -99.200 -91.000 PHE 160 1.000 21.688 1.042 36.373 -99.200 -91.000 TYR 165 0.840 14.478 4.818 29.886 -99.200 -91.000 HIS 168 0.900 19.396 -3.528 29.069 -99.200 -91.000 PHE 172 1.000 16.079 -2.495 21.112 -99.200 -91.000 TYR 186 0.840 21.211 16.744 15.933 -99.200 -91.000 PHE 190 1.000 17.753 28.194 18.581 -99.200 -91.000 PHE 202 1.000 29.996 17.612 13.346 -99.200 -91.000 PHE 204 1.000 22.491 25.134 9.319 -99.200 -91.000 PHE 212 1.000 18.060 20.368 13.747 -99.200 -91.000 PHE 213 1.000 14.139 13.691 14.316 -99.200 -91.000 PHE 221 1.000 20.200 26.895 13.644 -99.200 -91.000 TYR 226 0.840 29.009 30.188 16.253 -99.200 -91.000 TRP 228 1.040 23.429 29.796 8.760 -99.200 -91.000 TRP6 228 1.020 21.343 29.821 7.640 -99.200 -91.000 PHE 234 1.000 16.311 23.580 10.553 -99.200 -91.000 TYR 261 0.840 23.732 15.462 27.573 -99.200 -91.000 PHE 265 1.000 25.382 12.829 32.743 -99.200 -91.000 TRP 271 1.040 21.793 3.171 24.867 -99.200 -91.000 TRP6 271 1.020 23.197 1.362 24.280 -99.200 -91.000 PHE 286 1.000 27.496 11.943 23.183 -99.200 -91.000 HIS 290 0.900 36.985 6.676 19.049 -99.200 -91.000 PHE 298 1.000 30.097 2.409 13.297 -99.200 -91.000 TYR 299 0.840 33.490 7.210 17.847 -99.200 -91.000 HIS 315 0.900 29.622 7.778 -4.418 -99.200 -91.000 HIS 328 0.900 21.474 -2.471 13.848 -99.200 -91.000 TRP 341 1.040 20.753 -1.539 32.661 -99.200 -91.000 TRP6 341 1.020 18.398 -1.367 32.848 -99.200 -91.000 PHE 345 1.000 17.024 0.591 39.057 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sxpA1 MET 1 HA 0.02 -0.08 0.24 -0.75 4.52 3.94 1sxpA1 MET 1 HB2 -0.01 -0.01 0.06 -0.04 2.15 2.15 1sxpA1 MET 1 HB3 -0.00 -0.03 0.06 -0.04 2.03 2.01 1sxpA1 MET 1 HG2 -0.03 0.04 -0.08 -0.04 2.63 2.51 1sxpA1 MET 1 HG3 0.01 -0.00 -0.19 -0.04 2.56 2.33 1sxpA1 MET 1 HE3 -0.02 0.02 0.03 -0.04 2.10 2.08 1sxpA1 LYS 2 H 0.05 0.08 0.17 -0.55 8.42 8.16 1sxpA1 LYS 2 HA 0.11 0.23 0.88 -0.75 4.32 4.78 1sxpA1 LYS 2 HB2 0.04 -0.02 0.24 -0.04 1.87 2.09 1sxpA1 LYS 2 HB3 0.14 -0.01 -0.02 -0.04 1.79 1.86 1sxpA1 LYS 2 HG2 0.03 0.01 -0.02 -0.04 1.46 1.45 1sxpA1 LYS 2 HG3 0.01 0.00 -0.03 -0.04 1.46 1.40 1sxpA1 LYS 2 HD2 -0.09 0.15 0.05 -0.04 1.69 1.76 1sxpA1 LYS 2 HD3 -0.14 -0.05 -0.05 -0.04 1.68 1.40 1sxpA1 LYS 2 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.88 1sxpA1 LYS 2 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 1sxpA1 ILE 3 H 0.15 0.76 0.39 -0.55 8.25 9.01 1sxpA1 ILE 3 HA 0.09 0.19 1.12 -0.75 4.18 4.83 1sxpA1 ILE 3 HB 0.06 -0.03 0.07 -0.04 1.89 1.96 1sxpA1 ILE 3 HG12 -0.02 0.01 -0.19 -0.04 1.49 1.25 1sxpA1 ILE 3 HG13 0.03 0.10 -0.25 -0.04 1.21 1.06 1sxpA1 ILE 3 HG23 -0.01 -0.02 -0.18 -0.04 0.93 0.68 1sxpA1 ILE 3 HD13 -0.01 -0.02 -0.15 -0.04 0.88 0.66 1sxpA1 ALA 4 H -0.11 0.73 0.43 -0.55 8.40 8.91 1sxpA1 ALA 4 HA -0.32 0.21 1.08 -0.75 4.34 4.55 1sxpA1 ALA 4 HB3 -1.02 -0.02 0.06 -0.04 1.41 0.39 1sxpA1 ILE 5 H -0.12 0.69 0.44 -0.55 8.25 8.72 1sxpA1 ILE 5 HA -0.02 0.32 1.12 -0.75 4.18 4.85 1sxpA1 ILE 5 HB 0.03 0.02 -0.10 -0.04 1.89 1.80 1sxpA1 ILE 5 HG12 -0.00 -0.06 -0.18 -0.04 1.49 1.21 1sxpA1 ILE 5 HG13 0.03 0.10 0.02 -0.04 1.21 1.32 1sxpA1 ILE 5 HG23 0.02 -0.00 -0.06 -0.04 0.93 0.85 1sxpA1 ILE 5 HD13 0.04 -0.02 -0.12 -0.04 0.88 0.75 1sxpA1 ILE 6 H 0.03 0.71 0.44 -0.55 8.25 8.88 1sxpA1 ILE 6 HA -0.05 0.20 1.05 -0.75 4.18 4.62 1sxpA1 ILE 6 HB 0.18 0.06 0.11 -0.04 1.89 2.21 1sxpA1 ILE 6 HG12 0.12 0.09 0.00 -0.04 1.49 1.66 1sxpA1 ILE 6 HG13 0.14 -0.13 -0.45 -0.04 1.21 0.74 1sxpA1 ILE 6 HG23 0.06 0.01 -0.16 -0.04 0.93 0.80 1sxpA1 ILE 6 HD13 0.28 -0.00 -0.12 -0.04 0.88 1.00 1sxpA1 ASN 7 H 0.03 0.26 0.22 -0.55 8.53 8.49 1sxpA1 ASN 7 HA 0.04 0.13 0.92 -0.75 4.76 5.10 1sxpA1 ASN 7 HB2 -0.00 0.00 0.04 -0.04 2.88 2.88 1sxpA1 ASN 7 HB3 0.03 0.16 0.16 -0.04 2.79 3.10 1sxpA1 ASN 7 HD21 0.03 -0.03 -0.00 -0.04 7.03 6.99 1sxpA1 ASN 7 HD22 0.01 0.05 -0.00 -0.04 7.74 7.75 1sxpA1 MET 8 H 0.09 0.53 0.11 -0.55 8.47 8.66 1sxpA1 MET 8 HA 0.13 0.11 0.30 -0.75 4.52 4.30 1sxpA1 MET 8 HB2 0.22 0.07 -0.02 -0.04 2.15 2.38 1sxpA1 MET 8 HB3 0.17 -0.07 -0.05 -0.04 2.03 2.03 1sxpA1 MET 8 HG2 0.12 -0.03 -0.15 -0.04 2.63 2.53 1sxpA1 MET 8 HG3 0.17 0.00 -0.02 -0.04 2.56 2.67 1sxpA1 MET 8 HE3 0.17 -0.05 -0.07 -0.04 2.10 2.12 1sxpA1 GLY 9 H 0.07 0.06 -0.16 -0.55 8.43 7.86 1sxpA1 GLY 9 HA2 0.04 0.18 0.76 -0.51 4.01 4.49 1sxpA1 GLY 9 HA3 0.03 0.08 0.27 -0.51 4.01 3.88 1sxpA1 ASN 10 H 0.06 0.27 -0.16 -0.55 8.53 8.15 1sxpA1 ASN 10 HA 0.06 0.16 0.94 -0.75 4.76 5.16 1sxpA1 ASN 10 HB2 0.03 0.00 -0.05 -0.04 2.88 2.83 1sxpA1 ASN 10 HB3 0.03 0.03 -0.01 -0.04 2.79 2.79 1sxpA1 ASN 10 HD21 0.08 0.01 0.00 -0.04 7.03 7.08 1sxpA1 ASN 10 HD22 0.05 -0.02 0.08 -0.04 7.74 7.81 1sxpA1 ASN 11 H 0.03 0.11 0.13 -0.55 8.53 8.25 1sxpA1 ASN 11 HA 0.02 0.10 0.58 -0.75 4.76 4.70 1sxpA1 ASN 11 HB2 0.02 0.01 0.08 -0.04 2.88 2.95 1sxpA1 ASN 11 HB3 0.00 -0.01 0.08 -0.04 2.79 2.82 1sxpA1 ASN 11 HD21 -0.03 0.05 0.01 -0.04 7.03 7.02 1sxpA1 ASN 11 HD22 -0.00 -0.05 0.15 -0.04 7.74 7.80 1sxpA1 VAL 12 H -0.06 0.16 0.16 -0.55 8.24 7.95 1sxpA1 VAL 12 HA -0.09 0.08 0.96 -0.75 4.13 4.33 1sxpA1 VAL 12 HB -0.14 0.02 0.07 -0.04 2.12 2.04 1sxpA1 VAL 12 HG13 -0.18 0.03 -0.25 -0.04 0.97 0.53 1sxpA1 VAL 12 HG23 -0.08 0.03 -0.18 -0.04 0.95 0.68 1sxpA1 ILE 13 H -0.09 0.05 0.09 -0.55 8.25 7.74 1sxpA1 ILE 13 HA -0.06 0.24 0.87 -0.75 4.18 4.49 1sxpA1 ILE 13 HB -0.03 -0.13 0.07 -0.04 1.89 1.76 1sxpA1 ILE 13 HG12 -0.04 0.12 -0.20 -0.04 1.49 1.32 1sxpA1 ILE 13 HG13 -0.04 -0.15 -0.49 -0.04 1.21 0.49 1sxpA1 ILE 13 HG23 -0.01 0.02 -0.08 -0.04 0.93 0.81 1sxpA1 ILE 13 HD13 -0.02 0.01 -0.09 -0.04 0.88 0.75 1sxpA1 ASN 14 H -0.08 0.04 0.14 -0.55 8.53 8.10 1sxpA1 ASN 14 HA -0.14 0.29 0.68 -0.75 4.76 4.84 1sxpA1 ASN 14 HB2 0.16 -0.13 0.19 -0.04 2.88 3.06 1sxpA1 ASN 14 HB3 0.09 0.17 -0.10 -0.04 2.79 2.90 1sxpA1 ASN 14 HD21 0.02 0.05 -0.05 -0.04 7.03 7.01 1sxpA1 ASN 14 HD22 0.03 0.11 -0.11 -0.04 7.74 7.73 1sxpA1 PHE 15 H 0.28 0.25 0.10 -0.55 8.34 8.41 1sxpA1 PHE 15 HA -0.07 0.16 0.67 -0.75 4.62 4.62 1sxpA1 PHE 15 HB2 -0.02 0.03 0.06 -0.04 3.15 3.18 1sxpA1 PHE 15 HB3 -0.03 0.04 0.16 -0.04 3.06 3.18 1sxpA1 PHE 15 HD2 -0.23 -0.03 0.04 -0.04 7.28 7.01 1sxpA1 PHE 15 HE2 -0.97 0.05 -0.05 -0.04 7.38 6.37 1sxpA1 PHE 15 HZ -0.52 0.08 -0.08 -0.04 7.32 6.76 1sxpA1 LYS 16 H 0.05 0.01 -0.41 -0.55 8.42 7.51 1sxpA1 LYS 16 HA 0.08 0.15 0.48 -0.75 4.32 4.28 1sxpA1 LYS 16 HB2 0.03 -0.06 0.00 -0.04 1.87 1.80 1sxpA1 LYS 16 HB3 0.03 0.05 0.07 -0.04 1.79 1.91 1sxpA1 LYS 16 HG2 0.07 -0.09 -0.03 -0.04 1.46 1.37 1sxpA1 LYS 16 HG3 0.04 0.05 -0.00 -0.04 1.46 1.50 1sxpA1 LYS 16 HD2 0.04 0.03 0.03 -0.04 1.69 1.75 1sxpA1 LYS 16 HD3 0.06 0.01 -0.02 -0.04 1.68 1.70 1sxpA1 LYS 16 HE2 0.04 0.02 -0.02 -0.04 2.99 2.99 1sxpA1 LYS 16 HE3 0.04 0.04 -0.02 -0.04 2.99 3.01 1sxpA1 THR 17 H 0.02 0.12 -0.32 -0.55 8.28 7.55 1sxpA1 THR 17 HA 0.04 0.28 0.84 -0.75 4.39 4.80 1sxpA1 THR 17 HB 0.02 -0.02 0.11 -0.04 4.32 4.39 1sxpA1 THR 17 HG23 0.01 0.02 -0.18 -0.04 1.22 1.03 1sxpA1 VAL 18 H 0.05 0.19 0.14 -0.55 8.24 8.07 1sxpA1 VAL 18 HA 0.09 0.13 0.44 -0.75 4.13 4.04 1sxpA1 VAL 18 HB 0.06 0.02 0.22 -0.04 2.12 2.37 1sxpA1 VAL 18 HG13 0.08 0.00 -0.10 -0.04 0.97 0.91 1sxpA1 VAL 18 HG23 0.07 0.02 0.09 -0.04 0.95 1.08 1sxpA1 PRO 19 HA 0.05 0.08 0.40 -0.51 4.44 4.45 1sxpA1 PRO 19 HB2 0.02 0.07 -0.06 -0.04 2.28 2.27 1sxpA1 PRO 19 HB3 0.05 0.06 0.09 -0.04 2.02 2.17 1sxpA1 PRO 19 HG2 0.02 0.00 0.00 -0.04 2.03 2.01 1sxpA1 PRO 19 HG3 0.04 0.09 0.05 -0.04 2.03 2.17 1sxpA1 PRO 19 HD2 0.04 -0.04 0.12 -0.04 3.68 3.75 1sxpA1 PRO 19 HD3 0.05 0.16 0.16 -0.04 3.65 3.98 1sxpA1 SER 20 H -0.02 0.05 -0.43 -0.55 8.46 7.52 1sxpA1 SER 20 HA -0.10 0.08 0.42 -0.75 4.49 4.14 1sxpA1 SER 20 HB2 -0.06 0.01 0.15 -0.04 3.95 4.01 1sxpA1 SER 20 HB3 -0.11 0.10 0.18 -0.04 3.93 4.06 1sxpA1 SER 21 H -0.04 0.52 -0.04 -0.55 8.46 8.36 1sxpA1 SER 21 HA -0.46 -0.00 0.37 -0.75 4.49 3.64 1sxpA1 SER 21 HB2 0.16 0.10 0.22 -0.04 3.95 4.39 1sxpA1 SER 21 HB3 0.34 -0.02 0.05 -0.04 3.93 4.26 1sxpA1 GLU 22 H 0.07 0.49 -0.09 -0.55 8.60 8.52 1sxpA1 GLU 22 HA 0.15 0.02 0.34 -0.75 4.29 4.03 1sxpA1 GLU 22 HB2 0.14 -0.01 0.07 -0.04 2.09 2.25 1sxpA1 GLU 22 HB3 0.05 0.11 0.11 -0.04 1.99 2.21 1sxpA1 GLU 22 HG2 0.02 0.02 -0.17 -0.04 2.34 2.17 1sxpA1 GLU 22 HG3 0.26 -0.04 -0.00 -0.04 2.34 2.52 1sxpA1 THR 23 H -0.06 0.47 -0.23 -0.55 8.28 7.91 1sxpA1 THR 23 HA -0.07 0.03 0.35 -0.75 4.39 3.95 1sxpA1 THR 23 HB -0.13 0.07 0.08 -0.04 4.32 4.30 1sxpA1 THR 23 HG23 -0.08 -0.01 -0.17 -0.04 1.22 0.92 1sxpA1 ILE 24 H -0.27 0.55 -0.13 -0.55 8.25 7.85 1sxpA1 ILE 24 HA -0.17 0.08 0.44 -0.75 4.18 3.78 1sxpA1 ILE 24 HB -0.94 0.03 0.06 -0.04 1.89 1.01 1sxpA1 ILE 24 HG12 -0.44 0.01 -0.11 -0.04 1.49 0.91 1sxpA1 ILE 24 HG13 -0.44 0.27 0.00 -0.04 1.21 1.01 1sxpA1 ILE 24 HG23 -0.91 -0.01 -0.10 -0.04 0.93 -0.13 1sxpA1 ILE 24 HD13 -0.82 -0.05 -0.35 -0.04 0.88 -0.38 1sxpA1 TYR 25 H -0.13 0.78 -0.07 -0.55 8.29 8.32 1sxpA1 TYR 25 HA 0.02 0.03 0.46 -0.75 4.56 4.31 1sxpA1 TYR 25 HB2 -0.14 0.10 0.09 -0.04 3.06 3.07 1sxpA1 TYR 25 HB3 -0.09 -0.03 -0.08 -0.04 2.98 2.74 1sxpA1 TYR 25 HD2 0.17 -0.02 -0.09 -0.04 7.15 7.17 1sxpA1 TYR 25 HE2 0.13 -0.00 -0.02 -0.04 6.85 6.92 1sxpA1 LEU 26 H -0.17 0.54 -0.20 -0.55 8.37 7.99 1sxpA1 LEU 26 HA -0.24 0.01 0.40 -0.75 4.35 3.77 1sxpA1 LEU 26 HB2 -0.09 0.10 0.15 -0.04 1.64 1.75 1sxpA1 LEU 26 HB3 -0.07 -0.01 -0.08 -0.04 1.64 1.45 1sxpA1 LEU 26 HG -0.36 0.09 0.00 -0.04 1.64 1.34 1sxpA1 LEU 26 HD13 0.01 -0.03 -0.08 -0.04 0.93 0.79 1sxpA1 LEU 26 HD23 -0.08 -0.02 -0.03 -0.04 0.89 0.71 1sxpA1 PHE 27 H 0.08 0.49 -0.27 -0.55 8.34 8.08 1sxpA1 PHE 27 HA -0.05 0.01 0.28 -0.75 4.62 4.10 1sxpA1 PHE 27 HB2 -0.08 -0.01 0.07 -0.04 3.15 3.08 1sxpA1 PHE 27 HB3 -0.13 0.12 0.24 -0.04 3.06 3.25 1sxpA1 PHE 27 HD2 -0.05 -0.02 -0.09 -0.04 7.28 7.08 1sxpA1 PHE 27 HE2 0.10 0.19 -0.14 -0.04 7.38 7.49 1sxpA1 PHE 27 HZ 0.06 0.04 0.04 -0.04 7.32 7.42 1sxpA1 LYS 28 H 0.01 0.54 -0.14 -0.55 8.42 8.27 1sxpA1 LYS 28 HA -0.42 0.04 0.44 -0.75 4.32 3.63 1sxpA1 LYS 28 HB2 0.10 0.05 0.16 -0.04 1.87 2.14 1sxpA1 LYS 28 HB3 0.03 -0.04 0.00 -0.04 1.79 1.74 1sxpA1 LYS 28 HG2 0.02 -0.01 0.03 -0.04 1.46 1.47 1sxpA1 LYS 28 HG3 0.09 0.14 0.06 -0.04 1.46 1.70 1sxpA1 LYS 28 HD2 0.16 -0.04 -0.05 -0.04 1.69 1.72 1sxpA1 LYS 28 HD3 0.13 -0.01 -0.01 -0.04 1.68 1.75 1sxpA1 LYS 28 HE2 0.25 0.03 -0.02 -0.04 2.99 3.21 1sxpA1 LYS 28 HE3 -0.05 -0.03 -0.05 -0.04 2.99 2.82 1sxpA1 VAL 29 H -0.01 0.54 -0.17 -0.55 8.24 8.05 1sxpA1 VAL 29 HA 0.04 0.01 0.38 -0.75 4.13 3.81 1sxpA1 VAL 29 HB 0.12 0.08 0.13 -0.04 2.12 2.41 1sxpA1 VAL 29 HG13 0.07 0.07 -0.08 -0.04 0.97 0.99 1sxpA1 VAL 29 HG23 0.26 -0.02 -0.07 -0.04 0.95 1.08 1sxpA1 ILE 30 H -0.11 0.44 -0.32 -0.55 8.25 7.71 1sxpA1 ILE 30 HA -0.07 0.05 0.42 -0.75 4.18 3.82 1sxpA1 ILE 30 HB -0.07 0.13 0.04 -0.04 1.89 1.94 1sxpA1 ILE 30 HG12 -0.27 -0.04 -0.08 -0.04 1.49 1.05 1sxpA1 ILE 30 HG13 -0.18 0.19 0.01 -0.04 1.21 1.19 1sxpA1 ILE 30 HG23 0.06 -0.01 -0.19 -0.04 0.93 0.75 1sxpA1 ILE 30 HD13 0.05 -0.04 -0.17 -0.04 0.88 0.68 1sxpA1 SER 31 H -0.28 0.48 -0.07 -0.55 8.46 8.05 1sxpA1 SER 31 HA -0.12 0.25 0.51 -0.75 4.49 4.37 1sxpA1 SER 31 HB2 -0.32 0.06 0.21 -0.04 3.95 3.85 1sxpA1 SER 31 HB3 -0.18 -0.05 0.05 -0.04 3.93 3.71 1sxpA1 GLU 32 H -0.08 0.58 -0.18 -0.55 8.60 8.38 1sxpA1 GLU 32 HA -0.02 0.02 0.43 -0.75 4.29 3.96 1sxpA1 GLU 32 HB2 0.01 0.12 0.13 -0.04 2.09 2.31 1sxpA1 GLU 32 HB3 0.01 -0.03 0.13 -0.04 1.99 2.06 1sxpA1 GLU 32 HG2 -0.00 -0.03 0.06 -0.04 2.34 2.32 1sxpA1 GLU 32 HG3 -0.03 0.17 0.09 -0.04 2.34 2.53 1sxpA1 MET 33 H -0.02 0.28 -0.84 -0.55 8.47 7.35 1sxpA1 MET 33 HA 0.02 0.03 0.55 -0.75 4.52 4.37 1sxpA1 MET 33 HB2 -0.00 0.27 0.18 -0.04 2.15 2.56 1sxpA1 MET 33 HB3 0.01 -0.06 0.02 -0.04 2.03 1.96 1sxpA1 MET 33 HG2 0.03 -0.07 0.05 -0.04 2.63 2.59 1sxpA1 MET 33 HG3 0.05 0.06 0.01 -0.04 2.56 2.64 1sxpA1 MET 33 HE3 -0.31 -0.02 -0.13 -0.04 2.10 1.60 1sxpA1 GLY 34 H -0.02 0.62 -0.32 -0.55 8.43 8.17 1sxpA1 GLY 34 HA2 -0.01 -0.00 0.30 -0.51 4.01 3.80 1sxpA1 GLY 34 HA3 -0.00 0.05 0.59 -0.51 4.01 4.13 1sxpA1 LEU 35 H -0.01 0.21 -0.05 -0.55 8.37 7.97 1sxpA1 LEU 35 HA 0.00 0.17 0.72 -0.75 4.35 4.49 1sxpA1 LEU 35 HB2 0.01 0.04 -0.10 -0.04 1.64 1.54 1sxpA1 LEU 35 HB3 0.01 0.01 -0.06 -0.04 1.64 1.56 1sxpA1 LEU 35 HG 0.00 0.02 -0.23 -0.04 1.64 1.38 1sxpA1 LEU 35 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.81 1sxpA1 LEU 35 HD23 -0.02 0.02 -0.08 -0.04 0.89 0.77 1sxpA1 ASN 36 H 0.03 0.30 0.17 -0.55 8.53 8.48 1sxpA1 ASN 36 HA 0.06 0.09 0.73 -0.75 4.76 4.88 1sxpA1 ASN 36 HB2 0.04 0.02 0.10 -0.04 2.88 3.00 1sxpA1 ASN 36 HB3 0.06 0.16 0.29 -0.04 2.79 3.26 1sxpA1 ASN 36 HD21 0.06 -0.05 -0.05 -0.04 7.03 6.95 1sxpA1 ASN 36 HD22 0.05 0.04 -0.03 -0.04 7.74 7.76 1sxpA1 VAL 37 H 0.12 0.26 0.18 -0.55 8.24 8.24 1sxpA1 VAL 37 HA 0.15 0.39 1.11 -0.75 4.13 5.02 1sxpA1 VAL 37 HB 0.09 0.01 -0.24 -0.04 2.12 1.94 1sxpA1 VAL 37 HG13 -0.03 0.03 -0.09 -0.04 0.97 0.85 1sxpA1 VAL 37 HG23 0.30 -0.03 -0.25 -0.04 0.95 0.93 1sxpA1 ASP 38 H 0.09 0.57 0.36 -0.55 8.40 8.87 1sxpA1 ASP 38 HA 0.04 0.18 0.92 -0.75 4.63 5.01 1sxpA1 ASP 38 HB2 0.09 0.03 0.07 -0.04 2.71 2.85 1sxpA1 ASP 38 HB3 0.01 -0.03 -0.12 -0.04 2.70 2.52 1sxpA1 ILE 39 H -0.37 0.28 0.20 -0.55 8.25 7.81 1sxpA1 ILE 39 HA -0.21 0.31 1.00 -0.75 4.18 4.52 1sxpA1 ILE 39 HB -0.40 0.25 0.31 -0.04 1.89 2.01 1sxpA1 ILE 39 HG12 -0.29 0.01 -0.04 -0.04 1.49 1.12 1sxpA1 ILE 39 HG13 -1.14 -0.02 -0.01 -0.04 1.21 -0.01 1sxpA1 ILE 39 HG23 -0.24 -0.03 -0.17 -0.04 0.93 0.45 1sxpA1 ILE 39 HD13 -0.47 0.00 -0.05 -0.04 0.88 0.32 1sxpA1 ILE 40 H -0.25 0.50 0.27 -0.55 8.25 8.21 1sxpA1 ILE 40 HA -0.41 0.23 0.94 -0.75 4.18 4.19 1sxpA1 ILE 40 HB -0.50 -0.03 0.02 -0.04 1.89 1.34 1sxpA1 ILE 40 HG12 -0.24 0.01 -0.17 -0.04 1.49 1.05 1sxpA1 ILE 40 HG13 -0.09 0.01 -0.12 -0.04 1.21 0.98 1sxpA1 ILE 40 HG23 -0.91 0.00 -0.23 -0.04 0.93 -0.25 1sxpA1 ILE 40 HD13 -0.03 0.02 -0.26 -0.04 0.88 0.56 1sxpA1 SER 41 H -0.66 0.84 0.26 -0.55 8.46 8.35 1sxpA1 SER 41 HA -1.06 0.16 0.66 -0.75 4.49 3.50 1sxpA1 SER 41 HB2 -0.28 0.09 -0.14 -0.04 3.95 3.58 1sxpA1 SER 41 HB3 -0.27 0.15 0.02 -0.04 3.93 3.79 1sxpA1 LEU 42 H -0.09 0.05 0.16 -0.55 8.37 7.94 1sxpA1 LEU 42 HA 0.14 0.06 0.46 -0.75 4.35 4.25 1sxpA1 LEU 42 HB2 0.00 -0.05 0.15 -0.04 1.64 1.70 1sxpA1 LEU 42 HB3 0.04 0.05 0.00 -0.04 1.64 1.70 1sxpA1 LEU 42 HG 0.16 -0.02 0.05 -0.04 1.64 1.78 1sxpA1 LEU 42 HD13 0.06 -0.03 -0.07 -0.04 0.93 0.85 1sxpA1 LEU 42 HD23 0.20 0.04 -0.08 -0.04 0.89 1.01 1sxpA1 LYS 43 H -0.09 0.12 -0.02 -0.55 8.42 7.88 1sxpA1 LYS 43 HA -0.05 0.20 0.98 -0.75 4.32 4.69 1sxpA1 LYS 43 HB2 -0.04 0.00 -0.03 -0.04 1.87 1.76 1sxpA1 LYS 43 HB3 -0.03 0.07 0.07 -0.04 1.79 1.85 1sxpA1 LYS 43 HG2 -0.01 0.13 -0.41 -0.04 1.46 1.13 1sxpA1 LYS 43 HG3 -0.01 -0.11 -0.16 -0.04 1.46 1.13 1sxpA1 LYS 43 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.58 1sxpA1 LYS 43 HD3 -0.01 0.05 -0.01 -0.04 1.68 1.67 1sxpA1 LYS 43 HE2 0.01 0.04 -0.05 -0.04 2.99 2.94 1sxpA1 LYS 43 HE3 0.00 -0.06 -0.05 -0.04 2.99 2.84 1sxpA1 ASN 44 H -0.05 0.10 0.10 -0.55 8.53 8.13 1sxpA1 ASN 44 HA -0.09 0.17 0.33 -0.75 4.76 4.42 1sxpA1 ASN 44 HB2 -0.04 -0.05 0.12 -0.04 2.88 2.87 1sxpA1 ASN 44 HB3 -0.05 0.11 0.07 -0.04 2.79 2.88 1sxpA1 ASN 44 HD21 -0.02 0.04 0.05 -0.04 7.03 7.06 1sxpA1 ASN 44 HD22 -0.02 0.01 0.06 -0.04 7.74 7.75 1sxpA1 GLY 45 H -0.09 0.95 0.42 -0.55 8.43 9.16 1sxpA1 GLY 45 HA2 -0.07 0.11 0.58 -0.51 4.01 4.12 1sxpA1 GLY 45 HA3 -0.08 -0.01 0.36 -0.51 4.01 3.77 1sxpA1 VAL 46 H -0.13 0.14 0.18 -0.55 8.24 7.88 1sxpA1 VAL 46 HA -0.19 0.10 0.37 -0.75 4.13 3.65 1sxpA1 VAL 46 HB -0.71 -0.00 0.07 -0.04 2.12 1.43 1sxpA1 VAL 46 HG13 -0.37 0.02 0.04 -0.04 0.97 0.61 1sxpA1 VAL 46 HG23 -0.14 -0.01 0.12 -0.04 0.95 0.88 1sxpA1 TYR 47 H -0.13 -0.01 -0.22 -0.55 8.29 7.38 1sxpA1 TYR 47 HA -0.16 0.29 0.94 -0.75 4.56 4.88 1sxpA1 TYR 47 HB2 -0.21 0.00 -0.05 -0.04 3.06 2.76 1sxpA1 TYR 47 HB3 -0.32 0.00 0.08 -0.04 2.98 2.70 1sxpA1 TYR 47 HD2 0.01 0.13 0.02 -0.04 7.15 7.26 1sxpA1 TYR 47 HE2 0.16 -0.02 -0.01 -0.04 6.85 6.94 1sxpA1 THR 48 H -0.11 0.04 -0.19 -0.55 8.28 7.46 1sxpA1 THR 48 HA -0.22 0.37 1.22 -0.75 4.39 5.00 1sxpA1 THR 48 HB -0.23 0.04 -0.07 -0.04 4.32 4.01 1sxpA1 THR 48 HG23 -0.19 -0.03 -0.35 -0.04 1.22 0.62 1sxpA1 LYS 49 H -0.21 0.81 0.43 -0.55 8.42 8.89 1sxpA1 LYS 49 HA -0.10 0.08 0.83 -0.75 4.32 4.38 1sxpA1 LYS 49 HB2 -0.11 0.02 -0.00 -0.04 1.87 1.74 1sxpA1 LYS 49 HB3 -0.04 0.03 -0.04 -0.04 1.79 1.69 1sxpA1 LYS 49 HG2 -0.03 0.02 -0.05 -0.04 1.46 1.35 1sxpA1 LYS 49 HG3 -0.06 0.01 -0.15 -0.04 1.46 1.22 1sxpA1 LYS 49 HD2 0.09 -0.02 -0.11 -0.04 1.69 1.61 1sxpA1 LYS 49 HD3 0.05 0.01 -0.07 -0.04 1.68 1.63 1sxpA1 LYS 49 HE2 0.06 0.01 -0.06 -0.04 2.99 2.96 1sxpA1 LYS 49 HE3 0.08 0.01 -0.06 -0.04 2.99 2.98 1sxpA1 SER 50 H -0.09 0.11 0.01 -0.55 8.46 7.95 1sxpA1 SER 50 HA -0.24 0.30 0.28 -0.75 4.49 4.08 1sxpA1 SER 50 HB2 -0.06 -0.17 0.00 -0.04 3.95 3.68 1sxpA1 SER 50 HB3 -0.03 -0.01 0.05 -0.04 3.93 3.90 1sxpA1 PHE 51 H -0.27 0.62 0.28 -0.55 8.34 8.41 1sxpA1 PHE 51 HA -0.34 0.05 0.36 -0.75 4.62 3.93 1sxpA1 PHE 51 HB2 -0.07 -0.07 0.12 -0.04 3.15 3.09 1sxpA1 PHE 51 HB3 -0.06 0.06 -0.02 -0.04 3.06 3.00 1sxpA1 PHE 51 HD2 -0.81 -0.02 -0.14 -0.04 7.28 6.27 1sxpA1 PHE 51 HE2 -0.29 -0.05 -0.11 -0.04 7.38 6.89 1sxpA1 PHE 51 HZ -0.12 0.06 0.00 -0.04 7.32 7.23 1sxpA1 ASP 52 H 0.13 0.09 -0.15 -0.55 8.40 7.93 1sxpA1 ASP 52 HA 0.14 0.16 0.40 -0.75 4.63 4.58 1sxpA1 ASP 52 HB2 0.06 -0.02 0.05 -0.04 2.71 2.76 1sxpA1 ASP 52 HB3 0.07 0.03 0.18 -0.04 2.70 2.94 1sxpA1 GLU 53 H 0.08 0.38 -0.67 -0.55 8.60 7.85 1sxpA1 GLU 53 HA 0.06 0.19 0.87 -0.75 4.29 4.67 1sxpA1 GLU 53 HB2 0.02 -0.03 -0.02 -0.04 2.09 2.02 1sxpA1 GLU 53 HB3 0.03 -0.01 0.10 -0.04 1.99 2.07 1sxpA1 GLU 53 HG2 0.03 0.05 0.02 -0.04 2.34 2.39 1sxpA1 GLU 53 HG3 0.03 -0.03 -0.46 -0.04 2.34 1.84 1sxpA1 VAL 54 H 0.17 0.36 0.12 -0.55 8.24 8.33 1sxpA1 VAL 54 HA 0.13 0.19 0.90 -0.75 4.13 4.59 1sxpA1 VAL 54 HB 0.34 -0.02 -0.06 -0.04 2.12 2.33 1sxpA1 VAL 54 HG13 0.11 -0.00 -0.21 -0.04 0.97 0.82 1sxpA1 VAL 54 HG23 0.31 0.03 -0.11 -0.04 0.95 1.13 1sxpA1 ASP 55 H 0.14 0.21 0.06 -0.55 8.40 8.25 1sxpA1 ASP 55 HA 0.14 0.19 0.86 -0.75 4.63 5.07 1sxpA1 ASP 55 HB2 0.06 0.07 -0.04 -0.04 2.71 2.76 1sxpA1 ASP 55 HB3 0.04 0.01 0.14 -0.04 2.70 2.84 1sxpA1 VAL 56 H -0.02 0.28 0.05 -0.55 8.24 8.01 1sxpA1 VAL 56 HA 0.10 0.02 0.26 -0.75 4.13 3.75 1sxpA1 VAL 56 HB -1.55 0.01 0.09 -0.04 2.12 0.64 1sxpA1 VAL 56 HG13 -0.10 0.03 -0.18 -0.04 0.97 0.68 1sxpA1 VAL 56 HG23 -0.49 0.03 -0.06 -0.04 0.95 0.39 1sxpA1 ASN 57 H 0.04 0.04 -0.47 -0.55 8.53 7.59 1sxpA1 ASN 57 HA 0.15 0.18 0.56 -0.75 4.76 4.90 1sxpA1 ASN 57 HB2 0.00 -0.05 0.01 -0.04 2.88 2.81 1sxpA1 ASN 57 HB3 -0.02 0.03 0.13 -0.04 2.79 2.90 1sxpA1 ASN 57 HD21 -0.05 0.45 0.05 -0.04 7.03 7.44 1sxpA1 ASN 57 HD22 -0.02 -0.09 -0.01 -0.04 7.74 7.57 1sxpA1 ASP 58 H 0.03 0.56 -0.33 -0.55 8.40 8.11 1sxpA1 ASP 58 HA -0.07 0.09 0.61 -0.75 4.63 4.51 1sxpA1 ASP 58 HB2 -0.41 0.01 0.03 -0.04 2.71 2.30 1sxpA1 ASP 58 HB3 -0.26 -0.04 0.06 -0.04 2.70 2.42 1sxpA1 TYR 59 H 0.20 0.28 -0.18 -0.55 8.29 8.04 1sxpA1 TYR 59 HA 0.06 0.09 0.70 -0.75 4.56 4.66 1sxpA1 TYR 59 HB2 0.06 0.07 -0.00 -0.04 3.06 3.15 1sxpA1 TYR 59 HB3 0.05 0.07 -0.00 -0.04 2.98 3.06 1sxpA1 TYR 59 HD2 0.07 0.06 -0.28 -0.04 7.15 6.96 1sxpA1 TYR 59 HE2 0.13 -0.03 -0.21 -0.04 6.85 6.71 1sxpA1 ASP 60 H 0.17 0.47 0.35 -0.55 8.40 8.83 1sxpA1 ASP 60 HA 0.14 0.11 0.64 -0.75 4.63 4.76 1sxpA1 ASP 60 HB2 0.06 0.05 0.04 -0.04 2.71 2.82 1sxpA1 ASP 60 HB3 0.06 -0.00 0.13 -0.04 2.70 2.85 1sxpA1 ARG 61 H 0.16 0.24 0.10 -0.55 8.46 8.42 1sxpA1 ARG 61 HA 0.19 0.19 0.75 -0.75 4.34 4.73 1sxpA1 ARG 61 HB2 -0.02 -0.08 0.05 -0.04 1.90 1.81 1sxpA1 ARG 61 HB3 -0.14 -0.01 -0.04 -0.04 1.80 1.56 1sxpA1 ARG 61 HG2 0.01 -0.12 -0.62 -0.04 1.67 0.91 1sxpA1 ARG 61 HG3 -0.13 0.02 -0.14 -0.04 1.67 1.38 1sxpA1 ARG 61 HD2 -0.30 -0.09 0.00 -0.04 3.22 2.79 1sxpA1 ARG 61 HD3 0.16 0.15 0.16 -0.04 3.22 3.65 1sxpA1 LEU 62 H 0.07 0.34 0.14 -0.55 8.37 8.37 1sxpA1 LEU 62 HA -0.15 0.21 1.03 -0.75 4.35 4.68 1sxpA1 LEU 62 HB2 -0.97 0.04 -0.07 -0.04 1.64 0.60 1sxpA1 LEU 62 HB3 -0.63 0.04 0.12 -0.04 1.64 1.13 1sxpA1 LEU 62 HG -0.12 -0.07 -0.25 -0.04 1.64 1.16 1sxpA1 LEU 62 HD13 -0.01 0.01 -0.08 -0.04 0.93 0.80 1sxpA1 LEU 62 HD23 -0.38 0.00 -0.11 -0.04 0.89 0.36 1sxpA1 ILE 63 H -0.03 0.75 0.39 -0.55 8.25 8.82 1sxpA1 ILE 63 HA 0.11 0.28 1.10 -0.75 4.18 4.92 1sxpA1 ILE 63 HB 0.03 -0.02 0.20 -0.04 1.89 2.06 1sxpA1 ILE 63 HG12 -0.05 0.03 -0.07 -0.04 1.49 1.36 1sxpA1 ILE 63 HG13 -0.05 -0.02 -0.27 -0.04 1.21 0.83 1sxpA1 ILE 63 HG23 0.08 -0.03 -0.15 -0.04 0.93 0.79 1sxpA1 ILE 63 HD13 0.01 -0.00 -0.12 -0.04 0.88 0.72 1sxpA1 VAL 64 H 0.09 0.95 0.42 -0.55 8.24 9.16 1sxpA1 VAL 64 HA 0.07 0.26 1.10 -0.75 4.13 4.81 1sxpA1 VAL 64 HB 0.25 -0.04 0.05 -0.04 2.12 2.33 1sxpA1 VAL 64 HG13 0.22 -0.01 -0.24 -0.04 0.97 0.90 1sxpA1 VAL 64 HG23 0.12 0.02 -0.27 -0.04 0.95 0.78 1sxpA1 VAL 65 H 0.02 0.67 0.39 -0.55 8.24 8.78 1sxpA1 VAL 65 HA -0.04 0.02 0.66 -0.75 4.13 4.01 1sxpA1 VAL 65 HB 0.01 -0.11 0.27 -0.04 2.12 2.25 1sxpA1 VAL 65 HG13 0.03 0.03 -0.03 -0.04 0.97 0.96 1sxpA1 VAL 65 HG23 0.01 0.02 -0.01 -0.04 0.95 0.93 1sxpA1 ASN 66 H -0.21 0.45 0.37 -0.55 8.53 8.59 1sxpA1 ASN 66 HA -0.39 0.05 0.29 -0.75 4.76 3.96 1sxpA1 ASN 66 HB2 0.26 0.33 0.18 -0.04 2.88 3.61 1sxpA1 ASN 66 HB3 -0.25 0.12 0.17 -0.04 2.79 2.79 1sxpA1 ASN 66 HD21 0.08 -0.10 -0.00 -0.04 7.03 6.97 1sxpA1 ASN 66 HD22 0.03 -0.03 0.09 -0.04 7.74 7.79 1sxpA1 SER 67 H 0.29 0.43 0.20 -0.55 8.46 8.83 1sxpA1 SER 67 HA 0.10 0.02 0.48 -0.75 4.49 4.33 1sxpA1 SER 67 HB2 0.08 0.11 -0.06 -0.04 3.95 4.04 1sxpA1 SER 67 HB3 0.12 0.01 -0.12 -0.04 3.93 3.90 1sxpA1 SER 68 H 0.04 0.08 0.13 -0.55 8.46 8.17 1sxpA1 SER 68 HA 0.01 0.33 0.91 -0.75 4.49 4.99 1sxpA1 SER 68 HB2 -0.04 0.06 0.00 -0.04 3.95 3.93 1sxpA1 SER 68 HB3 0.02 0.02 -0.05 -0.04 3.93 3.88 1sxpA1 ILE 69 H -0.11 0.27 0.05 -0.55 8.25 7.91 1sxpA1 ILE 69 HA -0.31 0.12 0.84 -0.75 4.18 4.09 1sxpA1 ILE 69 HB -0.16 0.04 0.15 -0.04 1.89 1.89 1sxpA1 ILE 69 HG12 -0.12 0.00 -0.18 -0.04 1.49 1.16 1sxpA1 ILE 69 HG13 -0.10 -0.04 -0.28 -0.04 1.21 0.74 1sxpA1 ILE 69 HG23 -0.38 -0.02 -0.10 -0.04 0.93 0.40 1sxpA1 ILE 69 HD13 -0.12 0.06 -0.32 -0.04 0.88 0.46 1sxpA1 ASN 70 H -0.44 0.27 -0.04 -0.55 8.53 7.78 1sxpA1 ASN 70 HA -0.33 0.20 0.82 -0.75 4.76 4.69 1sxpA1 ASN 70 HB2 -0.29 0.03 -0.18 -0.04 2.88 2.40 1sxpA1 ASN 70 HB3 -0.63 -0.02 0.09 -0.04 2.79 2.19 1sxpA1 ASN 70 HD21 -0.18 0.00 -0.05 -0.04 7.03 6.76 1sxpA1 ASN 70 HD22 -0.31 -0.02 -0.03 -0.04 7.74 7.35 1sxpA1 PHE 71 H -0.13 0.24 -0.04 -0.55 8.34 7.86 1sxpA1 PHE 71 HA -0.04 0.08 0.61 -0.75 4.62 4.52 1sxpA1 PHE 71 HB2 0.07 -0.02 0.09 -0.04 3.15 3.25 1sxpA1 PHE 71 HB3 0.22 0.30 -0.12 -0.04 3.06 3.41 1sxpA1 PHE 71 HD2 0.06 0.04 -0.01 -0.04 7.28 7.32 1sxpA1 PHE 71 HE2 0.04 -0.01 -0.05 -0.04 7.38 7.31 1sxpA1 PHE 71 HZ 0.07 -0.00 -0.10 -0.04 7.32 7.25 1sxpA1 PHE 72 H -0.23 0.28 0.10 -0.55 8.34 7.94 1sxpA1 PHE 72 HA 0.07 -0.01 0.32 -0.75 4.62 4.24 1sxpA1 PHE 72 HB2 0.05 0.02 0.06 -0.04 3.15 3.23 1sxpA1 PHE 72 HB3 0.04 0.00 0.04 -0.04 3.06 3.11 1sxpA1 PHE 72 HD2 0.02 -0.02 0.08 -0.04 7.28 7.32 1sxpA1 PHE 72 HE2 -0.00 -0.02 0.06 -0.04 7.38 7.38 1sxpA1 PHE 72 HZ -0.00 -0.04 0.05 -0.04 7.32 7.28 1sxpA1 GLY 73 H 0.19 0.12 0.19 -0.55 8.43 8.38 1sxpA1 GLY 73 HA2 0.11 0.03 0.37 -0.51 4.01 4.01 1sxpA1 GLY 73 HA3 0.13 0.06 0.42 -0.51 4.01 4.10 1sxpA1 GLY 74 H 0.17 0.33 -0.28 -0.55 8.43 8.10 1sxpA1 GLY 74 HA2 0.20 0.01 0.29 -0.51 4.01 4.01 1sxpA1 GLY 74 HA3 0.16 0.01 0.37 -0.51 4.01 4.05 1sxpA1 LYS 75 H 0.18 0.24 -0.83 -0.55 8.42 7.45 1sxpA1 LYS 75 HA -0.00 0.12 0.59 -0.75 4.32 4.27 1sxpA1 LYS 75 HB2 0.06 0.03 -0.01 -0.04 1.87 1.91 1sxpA1 LYS 75 HB3 -0.10 0.01 0.05 -0.04 1.79 1.71 1sxpA1 LYS 75 HG2 -0.01 -0.03 0.00 -0.04 1.46 1.39 1sxpA1 LYS 75 HG3 0.08 0.19 -0.04 -0.04 1.46 1.64 1sxpA1 LYS 75 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 1sxpA1 LYS 75 HD3 0.03 -0.03 0.02 -0.04 1.68 1.65 1sxpA1 LYS 75 HE2 0.07 0.03 0.06 -0.04 2.99 3.11 1sxpA1 LYS 75 HE3 0.07 0.06 -0.02 -0.04 2.99 3.07 1sxpA1 PRO 76 HA -0.84 0.01 0.41 -0.51 4.44 3.51 1sxpA1 PRO 76 HB2 -0.46 -0.03 0.04 -0.04 2.28 1.79 1sxpA1 PRO 76 HB3 -0.81 0.03 -0.01 -0.04 2.02 1.19 1sxpA1 PRO 76 HG2 -0.96 0.05 0.06 -0.04 2.03 1.15 1sxpA1 PRO 76 HG3 -3.60 0.07 0.03 -0.04 2.03 -1.52 1sxpA1 PRO 76 HD2 -0.53 0.08 0.18 -0.04 3.68 3.37 1sxpA1 PRO 76 HD3 -1.18 0.19 0.19 -0.04 3.65 2.81 1sxpA1 ASN 77 H 0.38 0.17 0.10 -0.55 8.53 8.64 1sxpA1 ASN 77 HA 0.12 0.17 0.81 -0.75 4.76 5.10 1sxpA1 ASN 77 HB2 0.20 0.13 0.10 -0.04 2.88 3.28 1sxpA1 ASN 77 HB3 0.12 -0.04 0.21 -0.04 2.79 3.04 1sxpA1 ASN 77 HD21 0.19 0.06 0.13 -0.04 7.03 7.37 1sxpA1 ASN 77 HD22 0.09 0.17 0.17 -0.04 7.74 8.13 1sxpA1 LEU 78 H 0.04 0.30 0.03 -0.55 8.37 8.20 1sxpA1 LEU 78 HA 0.05 0.08 0.31 -0.75 4.35 4.04 1sxpA1 LEU 78 HB2 0.03 0.00 0.11 -0.04 1.64 1.74 1sxpA1 LEU 78 HB3 0.05 0.01 -0.05 -0.04 1.64 1.62 1sxpA1 LEU 78 HG 0.01 0.05 0.01 -0.04 1.64 1.66 1sxpA1 LEU 78 HD13 0.05 0.01 0.00 -0.04 0.93 0.95 1sxpA1 LEU 78 HD23 -0.02 0.03 -0.11 -0.04 0.89 0.75 1sxpA1 ALA 79 H 0.07 0.09 -0.24 -0.55 8.40 7.77 1sxpA1 ALA 79 HA 0.10 0.09 0.43 -0.75 4.34 4.20 1sxpA1 ALA 79 HB3 0.08 0.04 -0.27 -0.04 1.41 1.21 1sxpA1 ILE 80 H 0.04 0.06 -0.10 -0.55 8.25 7.69 1sxpA1 ILE 80 HA 0.02 0.49 0.61 -0.75 4.18 4.54 1sxpA1 ILE 80 HB -0.02 0.02 0.18 -0.04 1.89 2.03 1sxpA1 ILE 80 HG12 -0.06 0.08 0.00 -0.04 1.49 1.47 1sxpA1 ILE 80 HG13 -0.03 -0.10 0.17 -0.04 1.21 1.21 1sxpA1 ILE 80 HG23 -0.05 -0.00 -0.16 -0.04 0.93 0.67 1sxpA1 ILE 80 HD13 -0.32 0.01 0.12 -0.04 0.88 0.65 1sxpA1 LEU 81 H 0.07 0.45 -0.06 -0.55 8.37 8.29 1sxpA1 LEU 81 HA 0.03 0.05 0.38 -0.75 4.35 4.07 1sxpA1 LEU 81 HB2 0.05 -0.02 0.00 -0.04 1.64 1.63 1sxpA1 LEU 81 HB3 -0.02 0.05 -0.07 -0.04 1.64 1.56 1sxpA1 LEU 81 HG 0.22 0.06 0.02 -0.04 1.64 1.89 1sxpA1 LEU 81 HD13 -0.30 -0.01 -0.14 -0.04 0.93 0.44 1sxpA1 LEU 81 HD23 -0.04 0.01 -0.10 -0.04 0.89 0.72 1sxpA1 SER 82 H -0.04 0.51 -0.14 -0.55 8.46 8.25 1sxpA1 SER 82 HA -0.12 0.05 0.42 -0.75 4.49 4.09 1sxpA1 SER 82 HB2 -0.24 0.04 0.13 -0.04 3.95 3.84 1sxpA1 SER 82 HB3 -0.43 -0.06 0.01 -0.04 3.93 3.41 1sxpA1 ALA 83 H -0.25 0.48 -0.21 -0.55 8.40 7.87 1sxpA1 ALA 83 HA -0.56 -0.01 0.40 -0.75 4.34 3.42 1sxpA1 ALA 83 HB3 0.02 0.03 0.19 -0.04 1.41 1.61 1sxpA1 GLN 84 H -0.00 0.67 -0.01 -0.55 8.47 8.57 1sxpA1 GLN 84 HA 0.11 -0.01 0.44 -0.75 4.36 4.15 1sxpA1 GLN 84 HB2 0.07 0.03 0.13 -0.04 2.15 2.35 1sxpA1 GLN 84 HB3 0.10 0.04 0.14 -0.04 2.02 2.26 1sxpA1 GLN 84 HG2 0.12 -0.05 0.04 -0.04 2.40 2.47 1sxpA1 GLN 84 HG3 0.06 0.16 0.09 -0.04 2.39 2.67 1sxpA1 GLN 84 HE21 -0.10 0.32 0.17 -0.04 6.97 7.33 1sxpA1 GLN 84 HE22 0.06 -0.03 0.01 -0.04 7.69 7.69 1sxpA1 LYS 85 H 0.00 0.38 -0.33 -0.55 8.42 7.91 1sxpA1 LYS 85 HA 0.07 0.45 0.67 -0.75 4.32 4.75 1sxpA1 LYS 85 HB2 0.03 0.04 0.20 -0.04 1.87 2.10 1sxpA1 LYS 85 HB3 0.08 -0.07 0.03 -0.04 1.79 1.79 1sxpA1 LYS 85 HG2 0.12 0.05 0.04 -0.04 1.46 1.63 1sxpA1 LYS 85 HG3 0.14 -0.04 0.01 -0.04 1.46 1.52 1sxpA1 LYS 85 HD2 0.36 -0.08 -0.06 -0.04 1.69 1.88 1sxpA1 LYS 85 HD3 0.17 -0.03 -0.09 -0.04 1.68 1.68 1sxpA1 LYS 85 HE2 0.09 0.02 -0.01 -0.04 2.99 3.05 1sxpA1 LYS 85 HE3 0.09 -0.02 0.00 -0.04 2.99 3.02 1sxpA1 PHE 86 H 0.06 0.45 -0.16 -0.55 8.34 8.14 1sxpA1 PHE 86 HA 0.04 -0.02 0.39 -0.75 4.62 4.28 1sxpA1 PHE 86 HB2 -0.27 0.11 0.18 -0.04 3.15 3.12 1sxpA1 PHE 86 HB3 -0.03 0.13 0.17 -0.04 3.06 3.28 1sxpA1 PHE 86 HD2 0.15 0.04 -0.04 -0.04 7.28 7.38 1sxpA1 PHE 86 HE2 0.09 0.07 -0.08 -0.04 7.38 7.41 1sxpA1 PHE 86 HZ 0.15 -0.02 -0.16 -0.04 7.32 7.25 1sxpA1 MET 87 H 0.16 0.56 -0.05 -0.55 8.47 8.59 1sxpA1 MET 87 HA 0.06 0.01 0.38 -0.75 4.52 4.21 1sxpA1 MET 87 HB2 0.13 0.06 0.08 -0.04 2.15 2.38 1sxpA1 MET 87 HB3 0.10 -0.03 -0.04 -0.04 2.03 2.03 1sxpA1 MET 87 HG2 0.13 -0.04 -0.08 -0.04 2.63 2.60 1sxpA1 MET 87 HG3 0.19 0.21 -0.00 -0.04 2.56 2.91 1sxpA1 MET 87 HE3 0.17 -0.01 -0.11 -0.04 2.10 2.11 1sxpA1 ALA 88 H 0.07 0.46 -0.38 -0.55 8.40 8.01 1sxpA1 ALA 88 HA 0.04 -0.09 0.35 -0.75 4.34 3.89 1sxpA1 ALA 88 HB3 0.03 0.06 -0.20 -0.04 1.41 1.26 1sxpA1 LYS 89 H 0.02 0.33 -0.32 -0.55 8.42 7.89 1sxpA1 LYS 89 HA -0.01 0.07 0.53 -0.75 4.32 4.15 1sxpA1 LYS 89 HB2 0.01 0.15 0.13 -0.04 1.87 2.12 1sxpA1 LYS 89 HB3 -0.04 -0.05 0.02 -0.04 1.79 1.67 1sxpA1 LYS 89 HG2 -0.01 -0.10 0.03 -0.04 1.46 1.34 1sxpA1 LYS 89 HG3 -0.01 0.02 0.08 -0.04 1.46 1.51 1sxpA1 LYS 89 HD2 0.03 0.05 0.01 -0.04 1.69 1.73 1sxpA1 LYS 89 HD3 0.04 -0.04 0.01 -0.04 1.68 1.64 1sxpA1 LYS 89 HE2 0.02 -0.04 0.00 -0.04 2.99 2.92 1sxpA1 LYS 89 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 1sxpA1 TYR 90 H 0.08 0.23 -0.40 -0.55 8.29 7.64 1sxpA1 TYR 90 HA -0.09 -0.08 0.34 -0.75 4.56 3.97 1sxpA1 TYR 90 HB2 -0.13 -0.01 0.07 -0.04 3.06 2.95 1sxpA1 TYR 90 HB3 -0.06 0.17 0.08 -0.04 2.98 3.12 1sxpA1 TYR 90 HD2 -0.06 0.04 -0.22 -0.04 7.15 6.87 1sxpA1 TYR 90 HE2 0.02 0.29 -0.30 -0.04 6.85 6.82 1sxpA1 LYS 91 H -0.66 0.06 0.14 -0.55 8.42 7.41 1sxpA1 LYS 91 HA -0.21 0.28 1.01 -0.75 4.32 4.64 1sxpA1 LYS 91 HB2 -0.23 -0.02 0.10 -0.04 1.87 1.67 1sxpA1 LYS 91 HB3 -0.16 -0.04 0.18 -0.04 1.79 1.72 1sxpA1 LYS 91 HG2 -0.12 0.13 -0.06 -0.04 1.46 1.38 1sxpA1 LYS 91 HG3 -0.10 -0.08 0.02 -0.04 1.46 1.26 1sxpA1 LYS 91 HD2 -0.09 -0.10 0.02 -0.04 1.69 1.49 1sxpA1 LYS 91 HD3 -0.10 0.23 -0.19 -0.04 1.68 1.57 1sxpA1 LYS 91 HE2 -0.05 0.17 -0.05 -0.04 2.99 3.01 1sxpA1 LYS 91 HE3 -0.05 -0.12 -0.01 -0.04 2.99 2.77 1sxpA1 SER 92 H -1.42 0.05 -0.09 -0.55 8.46 6.46 1sxpA1 SER 92 HA -0.19 0.21 0.97 -0.75 4.49 4.72 1sxpA1 SER 92 HB2 -0.15 0.08 0.02 -0.04 3.95 3.86 1sxpA1 SER 92 HB3 -0.04 -0.08 0.21 -0.04 3.93 3.97 1sxpA1 LYS 93 H -0.01 0.10 0.14 -0.55 8.42 8.10 1sxpA1 LYS 93 HA -0.10 0.24 0.54 -0.75 4.32 4.25 1sxpA1 LYS 93 HB2 -0.12 -0.04 0.09 -0.04 1.87 1.76 1sxpA1 LYS 93 HB3 -0.15 -0.00 0.08 -0.04 1.79 1.68 1sxpA1 LYS 93 HG2 -0.70 0.02 -0.28 -0.04 1.46 0.46 1sxpA1 LYS 93 HG3 -0.29 0.09 -0.15 -0.04 1.46 1.07 1sxpA1 LYS 93 HD2 -0.29 -0.06 -0.15 -0.04 1.69 1.14 1sxpA1 LYS 93 HD3 -0.17 -0.03 -0.08 -0.04 1.68 1.36 1sxpA1 LYS 93 HE2 -0.07 0.00 -0.03 -0.04 2.99 2.85 1sxpA1 LYS 93 HE3 -0.32 0.03 -0.11 -0.04 2.99 2.55 1sxpA1 ILE 94 H -0.18 0.70 0.34 -0.55 8.25 8.56 1sxpA1 ILE 94 HA -0.04 0.21 0.98 -0.75 4.18 4.57 1sxpA1 ILE 94 HB -0.17 0.02 0.05 -0.04 1.89 1.74 1sxpA1 ILE 94 HG12 -0.02 -0.03 -0.07 -0.04 1.49 1.33 1sxpA1 ILE 94 HG13 0.14 0.14 -0.19 -0.04 1.21 1.25 1sxpA1 ILE 94 HG23 -0.04 -0.05 -0.28 -0.04 0.93 0.52 1sxpA1 ILE 94 HD13 0.00 0.02 -0.09 -0.04 0.88 0.77 1sxpA1 TYR 95 H 0.14 0.73 0.36 -0.55 8.29 8.97 1sxpA1 TYR 95 HA -0.04 0.23 1.01 -0.75 4.56 5.00 1sxpA1 TYR 95 HB2 -0.05 -0.04 0.21 -0.04 3.06 3.13 1sxpA1 TYR 95 HB3 -0.07 -0.01 0.01 -0.04 2.98 2.87 1sxpA1 TYR 95 HD2 -0.09 0.06 -0.02 -0.04 7.15 7.07 1sxpA1 TYR 95 HE2 -0.06 0.08 -0.02 -0.04 6.85 6.81 1sxpA1 TYR 96 H 0.10 0.51 0.17 -0.55 8.29 8.51 1sxpA1 TYR 96 HA 0.08 0.28 0.90 -0.75 4.56 5.07 1sxpA1 TYR 96 HB2 -0.10 0.02 -0.08 -0.04 3.06 2.86 1sxpA1 TYR 96 HB3 -0.06 -0.06 0.08 -0.04 2.98 2.90 1sxpA1 TYR 96 HD2 0.14 -0.02 -0.14 -0.04 7.15 7.08 1sxpA1 TYR 96 HE2 0.33 0.04 -0.06 -0.04 6.85 7.12 1sxpA1 LEU 97 H -0.08 0.57 0.27 -0.55 8.37 8.59 1sxpA1 LEU 97 HA 0.17 0.27 0.72 -0.75 4.35 4.75 1sxpA1 LEU 97 HB2 0.04 -0.16 0.25 -0.04 1.64 1.72 1sxpA1 LEU 97 HB3 0.15 -0.01 0.02 -0.04 1.64 1.76 1sxpA1 LEU 97 HG 0.08 0.05 -0.09 -0.04 1.64 1.64 1sxpA1 LEU 97 HD13 0.13 -0.01 -0.08 -0.04 0.93 0.93 1sxpA1 LEU 97 HD23 0.17 0.02 -0.14 -0.04 0.89 0.91 1sxpA1 PHE 98 H 0.39 0.59 0.22 -0.55 8.34 8.98 1sxpA1 PHE 98 HA 0.21 0.09 0.61 -0.75 4.62 4.78 1sxpA1 PHE 98 HB2 0.40 0.11 0.00 -0.04 3.15 3.62 1sxpA1 PHE 98 HB3 0.34 -0.09 0.17 -0.04 3.06 3.44 1sxpA1 PHE 98 HD2 0.43 0.02 -0.05 -0.04 7.28 7.64 1sxpA1 PHE 98 HE2 0.31 -0.02 -0.37 -0.04 7.38 7.26 1sxpA1 PHE 98 HZ 0.18 0.17 -0.03 -0.04 7.32 7.60 1sxpA1 THR 99 H 0.17 0.27 0.16 -0.55 8.28 8.33 1sxpA1 THR 99 HA 0.27 0.16 0.92 -0.75 4.39 4.99 1sxpA1 THR 99 HB 0.15 -0.05 0.13 -0.04 4.32 4.51 1sxpA1 THR 99 HG23 0.18 0.05 -0.15 -0.04 1.22 1.26 1sxpA1 ASP 100 H -0.15 0.23 -0.12 -0.55 8.40 7.81 1sxpA1 ASP 100 HA -0.31 0.11 0.67 -0.75 4.63 4.35 1sxpA1 ASP 100 HB2 0.01 0.09 -0.20 -0.04 2.71 2.57 1sxpA1 ASP 100 HB3 0.01 0.03 0.02 -0.04 2.70 2.72 1sxpA1 ILE 101 H -0.57 0.19 0.02 -0.55 8.25 7.33 1sxpA1 ILE 101 HA -0.37 0.12 0.25 -0.75 4.18 3.42 1sxpA1 ILE 101 HB -0.30 0.04 0.08 -0.04 1.89 1.66 1sxpA1 ILE 101 HG12 0.07 0.05 0.02 -0.04 1.49 1.59 1sxpA1 ILE 101 HG13 0.11 0.04 0.00 -0.04 1.21 1.32 1sxpA1 ILE 101 HG23 -0.11 -0.02 -0.10 -0.04 0.93 0.66 1sxpA1 ILE 101 HD13 0.35 0.03 -0.00 -0.04 0.88 1.22 1sxpA1 ARG 102 H -0.05 -0.09 -0.61 -0.55 8.46 7.15 1sxpA1 ARG 102 HA 0.05 0.17 0.48 -0.75 4.34 4.29 1sxpA1 ARG 102 HB2 0.02 -0.04 -0.09 -0.04 1.90 1.75 1sxpA1 ARG 102 HB3 0.02 0.05 0.05 -0.04 1.80 1.87 1sxpA1 ARG 102 HG2 -0.03 0.06 -0.05 -0.04 1.67 1.62 1sxpA1 ARG 102 HG3 -0.05 -0.12 -0.05 -0.04 1.67 1.40 1sxpA1 ARG 102 HD2 -0.02 0.05 -0.02 -0.04 3.22 3.19 1sxpA1 ARG 102 HD3 -0.05 -0.04 -0.03 -0.04 3.22 3.06 1sxpA1 LEU 103 H 0.19 0.58 -0.29 -0.55 8.37 8.31 1sxpA1 LEU 103 HA 0.17 0.29 0.92 -0.75 4.35 4.98 1sxpA1 LEU 103 HB2 0.27 -0.08 0.10 -0.04 1.64 1.88 1sxpA1 LEU 103 HB3 0.23 0.01 -0.10 -0.04 1.64 1.73 1sxpA1 LEU 103 HG 0.09 -0.15 -0.25 -0.04 1.64 1.29 1sxpA1 LEU 103 HD13 0.09 -0.02 -0.18 -0.04 0.93 0.78 1sxpA1 LEU 103 HD23 0.08 0.05 -0.37 -0.04 0.89 0.61 1sxpA1 PRO 104 HA -0.26 -0.03 0.40 -0.51 4.44 4.04 1sxpA1 PRO 104 HB2 -0.27 0.13 -0.10 -0.04 2.28 2.00 1sxpA1 PRO 104 HB3 -0.87 -0.02 -0.12 -0.04 2.02 0.97 1sxpA1 PRO 104 HG2 -0.03 0.07 0.03 -0.04 2.03 2.06 1sxpA1 PRO 104 HG3 0.13 0.05 -0.02 -0.04 2.03 2.15 1sxpA1 PRO 104 HD2 0.04 0.09 0.02 -0.04 3.68 3.79 1sxpA1 PRO 104 HD3 0.17 0.05 -0.82 -0.04 3.65 3.00 1sxpA1 PHE 105 H 0.01 0.05 0.11 -0.55 8.34 7.96 1sxpA1 PHE 105 HA -0.40 0.04 0.40 -0.75 4.62 3.90 1sxpA1 PHE 105 HB2 -1.37 -0.01 0.05 -0.04 3.15 1.78 1sxpA1 PHE 105 HB3 -0.21 -0.01 0.06 -0.04 3.06 2.86 1sxpA1 PHE 105 HD2 -0.19 -0.03 -0.11 -0.04 7.28 6.90 1sxpA1 PHE 105 HE2 -0.02 -0.01 -0.10 -0.04 7.38 7.21 1sxpA1 PHE 105 HZ -0.01 0.01 -0.08 -0.04 7.32 7.20 1sxpA1 SER 106 H -0.93 0.22 0.16 -0.55 8.46 7.36 1sxpA1 SER 106 HA -0.50 0.08 0.68 -0.75 4.49 4.00 1sxpA1 SER 106 HB2 -0.20 0.17 -0.29 -0.04 3.95 3.58 1sxpA1 SER 106 HB3 -0.22 -0.08 -0.03 -0.04 3.93 3.55 1sxpA1 GLN 107 H -0.28 0.15 0.12 -0.55 8.47 7.92 1sxpA1 GLN 107 HA -0.15 0.13 0.64 -0.75 4.36 4.23 1sxpA1 GLN 107 HB2 -0.02 0.02 0.09 -0.04 2.15 2.20 1sxpA1 GLN 107 HB3 0.08 -0.09 0.08 -0.04 2.02 2.06 1sxpA1 GLN 107 HG2 -0.06 -0.04 0.02 -0.04 2.40 2.28 1sxpA1 GLN 107 HG3 0.06 0.05 0.05 -0.04 2.39 2.51 1sxpA1 GLN 107 HE21 0.22 0.62 0.18 -0.04 6.97 7.94 1sxpA1 GLN 107 HE22 0.25 -0.12 0.04 -0.04 7.69 7.83 1sxpA1 SER 108 H 0.07 0.19 0.19 -0.55 8.46 8.36 1sxpA1 SER 108 HA 0.05 0.21 0.74 -0.75 4.49 4.74 1sxpA1 SER 108 HB2 0.26 -0.05 -0.00 -0.04 3.95 4.12 1sxpA1 SER 108 HB3 0.07 0.08 -0.01 -0.04 3.93 4.03 1sxpA1 TRP 109 H 0.28 0.11 -0.00 -0.55 7.97 7.80 1sxpA1 TRP 109 HA -0.02 0.03 0.30 -0.75 4.62 4.17 1sxpA1 TRP 109 HB2 0.01 0.02 -0.02 -0.04 3.23 3.21 1sxpA1 TRP 109 HB3 -0.00 0.06 0.04 -0.04 3.23 3.28 1sxpA1 TRP 109 HD1 -0.00 0.06 -0.09 -0.04 7.22 7.14 1sxpA1 TRP 109 HE1 -0.00 0.05 -0.05 -0.04 10.20 10.16 1sxpA1 TRP 109 HE3 0.00 -0.01 -0.12 -0.04 7.59 7.42 1sxpA1 TRP 109 HZ2 0.00 0.06 -0.01 -0.04 7.44 7.45 1sxpA1 TRP 109 HZ3 0.05 0.14 -0.34 -0.04 7.13 6.94 1sxpA1 TRP 109 HH2 0.02 0.15 -0.06 -0.04 7.19 7.26 1sxpA1 PRO 110 HA -0.44 0.07 0.34 -0.51 4.44 3.90 1sxpA1 PRO 110 HB2 -0.09 0.07 -0.11 -0.04 2.28 2.11 1sxpA1 PRO 110 HB3 -0.11 0.06 0.03 -0.04 2.02 1.96 1sxpA1 PRO 110 HG2 0.01 0.08 -0.03 -0.04 2.03 2.04 1sxpA1 PRO 110 HG3 0.05 0.05 -0.01 -0.04 2.03 2.08 1sxpA1 PRO 110 HD2 0.02 0.21 -0.52 -0.04 3.68 3.35 1sxpA1 PRO 110 HD3 0.21 0.00 -0.06 -0.04 3.65 3.77 1sxpA1 ASN 111 H -0.11 0.27 -0.63 -0.55 8.53 7.52 1sxpA1 ASN 111 HA -0.15 0.09 0.51 -0.75 4.76 4.47 1sxpA1 ASN 111 HB2 0.01 -0.02 0.04 -0.04 2.88 2.88 1sxpA1 ASN 111 HB3 0.14 0.17 0.13 -0.04 2.79 3.18 1sxpA1 ASN 111 HD21 0.15 -0.06 -0.02 -0.04 7.03 7.06 1sxpA1 ASN 111 HD22 0.05 0.04 0.00 -0.04 7.74 7.79 1sxpA1 VAL 112 H -0.20 0.40 0.04 -0.55 8.24 7.94 1sxpA1 VAL 112 HA -0.74 0.05 0.41 -0.75 4.13 3.11 1sxpA1 VAL 112 HB -0.02 -0.01 0.02 -0.04 2.12 2.07 1sxpA1 VAL 112 HG13 -0.22 -0.00 -0.18 -0.04 0.97 0.53 1sxpA1 VAL 112 HG23 -0.07 0.03 -0.12 -0.04 0.95 0.75 1sxpA1 LYS 113 H -0.99 0.68 -0.03 -0.55 8.42 7.53 1sxpA1 LYS 113 HA -0.66 0.03 0.29 -0.75 4.32 3.23 1sxpA1 LYS 113 HB2 -0.73 -0.03 0.05 -0.04 1.87 1.12 1sxpA1 LYS 113 HB3 -2.65 -0.05 0.04 -0.04 1.79 -0.91 1sxpA1 LYS 113 HG2 -0.76 0.12 -0.05 -0.04 1.46 0.72 1sxpA1 LYS 113 HG3 -0.47 0.03 -0.24 -0.04 1.46 0.73 1sxpA1 LYS 113 HD2 -0.99 -0.08 -0.12 -0.04 1.69 0.46 1sxpA1 LYS 113 HD3 -0.38 0.01 -0.04 -0.04 1.68 1.23 1sxpA1 LYS 113 HE2 -0.18 -0.02 -0.04 -0.04 2.99 2.71 1sxpA1 LYS 113 HE3 -0.04 -0.03 -0.04 -0.04 2.99 2.84 1sxpA1 ASN 114 H -0.44 0.23 -0.67 -0.55 8.53 7.10 1sxpA1 ASN 114 HA -0.24 0.20 0.90 -0.75 4.76 4.87 1sxpA1 ASN 114 HB2 -0.24 0.07 0.05 -0.04 2.88 2.72 1sxpA1 ASN 114 HB3 -0.18 -0.05 0.17 -0.04 2.79 2.69 1sxpA1 ASN 114 HD21 -0.18 -0.06 -0.02 -0.04 7.03 6.74 1sxpA1 ASN 114 HD22 -0.19 0.06 0.03 -0.04 7.74 7.60 1sxpA1 ARG 115 H -0.51 0.52 -0.22 -0.55 8.46 7.69 1sxpA1 ARG 115 HA -0.44 0.19 0.80 -0.75 4.34 4.13 1sxpA1 ARG 115 HB2 -1.43 0.04 0.07 -0.04 1.90 0.53 1sxpA1 ARG 115 HB3 -1.73 -0.08 0.07 -0.04 1.80 0.02 1sxpA1 ARG 115 HG2 -0.70 0.22 0.04 -0.04 1.67 1.19 1sxpA1 ARG 115 HG3 -1.51 -0.13 -0.01 -0.04 1.67 -0.03 1sxpA1 ARG 115 HD2 -0.49 0.05 0.01 -0.04 3.22 2.75 1sxpA1 ARG 115 HD3 -0.39 0.03 0.03 -0.04 3.22 2.84 1sxpA1 PRO 116 HA -0.03 0.12 0.47 -0.51 4.44 4.49 1sxpA1 PRO 116 HB2 0.10 0.02 0.05 -0.04 2.28 2.40 1sxpA1 PRO 116 HB3 0.01 0.04 0.13 -0.04 2.02 2.16 1sxpA1 PRO 116 HG2 0.16 0.01 0.08 -0.04 2.03 2.24 1sxpA1 PRO 116 HG3 0.06 0.05 0.09 -0.04 2.03 2.19 1sxpA1 PRO 116 HD2 -0.31 0.13 0.26 -0.04 3.68 3.72 1sxpA1 PRO 116 HD3 -0.13 0.17 0.21 -0.04 3.65 3.86 1sxpA1 TRP 117 H -0.50 0.14 -0.33 -0.55 7.97 6.72 1sxpA1 TRP 117 HA -0.04 0.19 0.76 -0.75 4.62 4.77 1sxpA1 TRP 117 HB2 -0.13 -0.03 0.15 -0.04 3.23 3.18 1sxpA1 TRP 117 HB3 -0.05 0.03 0.04 -0.04 3.23 3.21 1sxpA1 TRP 117 HD1 -0.04 -0.01 0.02 -0.04 7.22 7.15 1sxpA1 TRP 117 HE1 -0.11 0.79 0.19 -0.04 10.20 11.03 1sxpA1 TRP 117 HE3 0.04 -0.03 -0.20 -0.04 7.59 7.35 1sxpA1 TRP 117 HZ2 -0.73 0.08 -0.32 -0.04 7.44 6.43 1sxpA1 TRP 117 HZ3 -0.45 -0.02 -0.12 -0.04 7.13 6.50 1sxpA1 TRP 117 HH2 -1.18 -0.07 -0.10 -0.04 7.19 5.79 1sxpA1 ALA 118 H -0.18 0.60 -0.52 -0.55 8.40 7.76 1sxpA1 ALA 118 HA -0.09 -0.01 0.28 -0.75 4.34 3.77 1sxpA1 ALA 118 HB3 -0.14 -0.00 0.06 -0.04 1.41 1.28 1sxpA1 TYR 119 H 0.25 0.15 -0.34 -0.55 8.29 7.80 1sxpA1 TYR 119 HA 0.12 0.11 0.36 -0.75 4.56 4.39 1sxpA1 TYR 119 HB2 0.06 -0.01 0.10 -0.04 3.06 3.17 1sxpA1 TYR 119 HB3 0.06 0.01 0.07 -0.04 2.98 3.08 1sxpA1 TYR 119 HD2 0.06 0.05 -0.09 -0.04 7.15 7.14 1sxpA1 TYR 119 HE2 0.07 0.01 -0.02 -0.04 6.85 6.87 1sxpA1 LEU 120 H -0.17 0.45 -0.51 -0.55 8.37 7.59 1sxpA1 LEU 120 HA -0.21 0.08 0.56 -0.75 4.35 4.03 1sxpA1 LEU 120 HB2 0.08 0.09 0.03 -0.04 1.64 1.80 1sxpA1 LEU 120 HB3 -0.42 -0.07 0.10 -0.04 1.64 1.21 1sxpA1 LEU 120 HG -0.78 -0.01 -0.00 -0.04 1.64 0.80 1sxpA1 LEU 120 HD13 -0.09 -0.02 0.02 -0.04 0.93 0.80 1sxpA1 LEU 120 HD23 -0.16 -0.00 -0.02 -0.04 0.89 0.67 1sxpA1 TYR 121 H 0.24 0.60 -0.22 -0.55 8.29 8.36 1sxpA1 TYR 121 HA 0.08 0.14 0.79 -0.75 4.56 4.82 1sxpA1 TYR 121 HB2 0.30 0.02 -0.09 -0.04 3.06 3.25 1sxpA1 TYR 121 HB3 0.18 -0.04 -0.02 -0.04 2.98 3.06 1sxpA1 TYR 121 HD2 0.21 0.03 -0.15 -0.04 7.15 7.20 1sxpA1 TYR 121 HE2 0.04 -0.02 -0.11 -0.04 6.85 6.72 1sxpA1 THR 122 H 0.09 0.18 0.15 -0.55 8.28 8.15 1sxpA1 THR 122 HA -0.05 0.29 0.91 -0.75 4.39 4.77 1sxpA1 THR 122 HB -0.12 -0.05 0.12 -0.04 4.32 4.22 1sxpA1 THR 122 HG23 0.01 0.05 -0.15 -0.04 1.22 1.09 1sxpA1 GLU 123 H -0.72 0.25 0.15 -0.55 8.60 7.73 1sxpA1 GLU 123 HA -1.89 0.04 0.42 -0.75 4.29 2.11 1sxpA1 GLU 123 HB2 -1.77 0.01 0.09 -0.04 2.09 0.38 1sxpA1 GLU 123 HB3 -1.30 0.05 0.12 -0.04 1.99 0.82 1sxpA1 GLU 123 HG2 -0.29 -0.02 0.03 -0.04 2.34 2.03 1sxpA1 GLU 123 HG3 -0.37 0.08 -0.35 -0.04 2.34 1.65 1sxpA1 GLU 124 H -0.30 0.04 -0.19 -0.55 8.60 7.61 1sxpA1 GLU 124 HA -0.16 0.15 0.39 -0.75 4.29 3.91 1sxpA1 GLU 124 HB2 -0.11 -0.02 0.08 -0.04 2.09 2.00 1sxpA1 GLU 124 HB3 -0.10 -0.05 0.02 -0.04 1.99 1.82 1sxpA1 GLU 124 HG2 -0.07 0.11 0.00 -0.04 2.34 2.34 1sxpA1 GLU 124 HG3 -0.06 0.00 0.01 -0.04 2.34 2.26 1sxpA1 GLU 125 H -0.14 0.04 -0.34 -0.55 8.60 7.62 1sxpA1 GLU 125 HA -0.02 0.27 0.64 -0.75 4.29 4.42 1sxpA1 GLU 125 HB2 0.04 0.04 0.11 -0.04 2.09 2.25 1sxpA1 GLU 125 HB3 -0.01 -0.05 0.03 -0.04 1.99 1.93 1sxpA1 GLU 125 HG2 0.02 0.04 0.16 -0.04 2.34 2.51 1sxpA1 GLU 125 HG3 0.17 0.04 -0.14 -0.04 2.34 2.37 1sxpA1 LEU 126 H -0.16 0.12 -0.26 -0.55 8.37 7.53 1sxpA1 LEU 126 HA 0.06 0.28 0.86 -0.75 4.35 4.80 1sxpA1 LEU 126 HB2 0.02 0.01 0.02 -0.04 1.64 1.66 1sxpA1 LEU 126 HB3 0.17 -0.19 -0.04 -0.04 1.64 1.54 1sxpA1 LEU 126 HG 0.20 0.01 -0.18 -0.04 1.64 1.63 1sxpA1 LEU 126 HD13 0.22 -0.03 -0.15 -0.04 0.93 0.93 1sxpA1 LEU 126 HD23 0.08 0.03 -0.09 -0.04 0.89 0.87 1sxpA1 LEU 127 H -0.17 0.54 0.09 -0.55 8.37 8.28 1sxpA1 LEU 127 HA 0.06 -0.14 0.53 -0.75 4.35 4.04 1sxpA1 LEU 127 HB2 -0.24 -0.06 0.17 -0.04 1.64 1.47 1sxpA1 LEU 127 HB3 -0.10 0.08 0.14 -0.04 1.64 1.72 1sxpA1 LEU 127 HG 0.03 0.10 -0.28 -0.04 1.64 1.44 1sxpA1 LEU 127 HD13 0.12 -0.04 0.01 -0.04 0.93 0.98 1sxpA1 LEU 127 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.76 1sxpA1 ILE 128 H 0.12 0.02 0.22 -0.55 8.25 8.07 1sxpA1 ILE 128 HA 0.06 0.19 0.62 -0.75 4.18 4.29 1sxpA1 ILE 128 HB 0.31 -0.12 0.15 -0.04 1.89 2.19 1sxpA1 ILE 128 HG12 0.12 0.06 -0.22 -0.04 1.49 1.40 1sxpA1 ILE 128 HG13 0.14 0.16 0.02 -0.04 1.21 1.49 1sxpA1 ILE 128 HG23 0.03 0.05 -0.20 -0.04 0.93 0.77 1sxpA1 ILE 128 HD13 0.28 -0.05 0.03 -0.04 0.88 1.10 1sxpA1 LYS 129 H 0.01 0.29 0.21 -0.55 8.42 8.37 1sxpA1 LYS 129 HA 0.01 0.10 0.80 -0.75 4.32 4.48 1sxpA1 LYS 129 HB2 -0.02 0.09 0.04 -0.04 1.87 1.93 1sxpA1 LYS 129 HB3 -0.02 -0.05 0.05 -0.04 1.79 1.73 1sxpA1 LYS 129 HG2 -0.00 -0.09 -0.13 -0.04 1.46 1.20 1sxpA1 LYS 129 HG3 -0.01 0.14 -0.14 -0.04 1.46 1.42 1sxpA1 LYS 129 HD2 -0.03 0.07 0.02 -0.04 1.69 1.70 1sxpA1 LYS 129 HD3 -0.02 -0.07 -0.02 -0.04 1.68 1.53 1sxpA1 LYS 129 HE2 -0.04 -0.06 0.01 -0.04 2.99 2.85 1sxpA1 LYS 129 HE3 -0.04 -0.11 -0.03 -0.04 2.99 2.77 1sxpA1 SER 130 H -0.02 0.07 0.02 -0.55 8.46 7.99 1sxpA1 SER 130 HA -0.06 0.05 0.31 -0.75 4.49 4.03 1sxpA1 SER 130 HB2 -0.00 -0.15 -0.03 -0.04 3.95 3.72 1sxpA1 SER 130 HB3 -0.03 0.34 0.02 -0.04 3.93 4.22 1sxpA1 PRO 131 HA -0.12 0.26 0.68 -0.51 4.44 4.74 1sxpA1 PRO 131 HB2 -0.13 -0.03 0.07 -0.04 2.28 2.14 1sxpA1 PRO 131 HB3 -0.09 0.02 0.16 -0.04 2.02 2.07 1sxpA1 PRO 131 HG2 -0.12 -0.09 0.05 -0.04 2.03 1.83 1sxpA1 PRO 131 HG3 -0.09 0.02 0.04 -0.04 2.03 1.97 1sxpA1 PRO 131 HD2 -0.08 0.15 -0.01 -0.04 3.68 3.70 1sxpA1 PRO 131 HD3 -0.07 0.13 0.14 -0.04 3.65 3.80 1sxpA1 ILE 132 H -0.21 0.67 0.54 -0.55 8.25 8.70 1sxpA1 ILE 132 HA -0.29 0.28 1.16 -0.75 4.18 4.58 1sxpA1 ILE 132 HB -0.37 -0.10 0.00 -0.04 1.89 1.39 1sxpA1 ILE 132 HG12 -0.42 0.02 -0.19 -0.04 1.49 0.86 1sxpA1 ILE 132 HG13 -0.35 0.24 -0.35 -0.04 1.21 0.71 1sxpA1 ILE 132 HG23 -0.41 -0.03 -0.22 -0.04 0.93 0.23 1sxpA1 ILE 132 HD13 -1.30 -0.05 -0.16 -0.04 0.88 -0.67 1sxpA1 LYS 133 H -0.33 0.82 0.35 -0.55 8.42 8.71 1sxpA1 LYS 133 HA -0.33 0.10 1.02 -0.75 4.32 4.36 1sxpA1 LYS 133 HB2 -0.30 -0.01 -0.05 -0.04 1.87 1.47 1sxpA1 LYS 133 HB3 -0.39 0.03 0.15 -0.04 1.79 1.53 1sxpA1 LYS 133 HG2 -0.05 -0.01 -0.46 -0.04 1.46 0.89 1sxpA1 LYS 133 HG3 -0.13 -0.10 -0.21 -0.04 1.46 0.99 1sxpA1 LYS 133 HD2 -0.03 -0.04 -0.06 -0.04 1.69 1.52 1sxpA1 LYS 133 HD3 0.19 0.09 -0.03 -0.04 1.68 1.88 1sxpA1 LYS 133 HE2 0.03 -0.05 -0.13 -0.04 2.99 2.79 1sxpA1 LYS 133 HE3 0.01 -0.07 -0.11 -0.04 2.99 2.77 1sxpA1 VAL 134 H -0.56 0.53 0.14 -0.55 8.24 7.80 1sxpA1 VAL 134 HA -0.01 0.13 0.71 -0.75 4.13 4.20 1sxpA1 VAL 134 HB -0.78 0.14 0.26 -0.04 2.12 1.70 1sxpA1 VAL 134 HG13 0.15 -0.05 -0.16 -0.04 0.97 0.88 1sxpA1 VAL 134 HG23 -0.74 -0.01 0.01 -0.04 0.95 0.17 1sxpA1 ILE 135 H 0.15 0.61 0.30 -0.55 8.25 8.76 1sxpA1 ILE 135 HA 0.13 0.26 0.86 -0.75 4.18 4.68 1sxpA1 ILE 135 HB 0.15 -0.13 0.09 -0.04 1.89 1.95 1sxpA1 ILE 135 HG12 0.04 0.08 -0.15 -0.04 1.49 1.42 1sxpA1 ILE 135 HG13 0.10 0.06 -0.20 -0.04 1.21 1.13 1sxpA1 ILE 135 HG23 0.14 0.00 -0.21 -0.04 0.93 0.82 1sxpA1 ILE 135 HD13 -0.04 0.01 -0.20 -0.04 0.88 0.61 1sxpA1 SER 136 H 0.25 0.46 0.18 -0.55 8.46 8.81 1sxpA1 SER 136 HA 0.41 0.07 0.87 -0.75 4.49 5.09 1sxpA1 SER 136 HB2 0.49 -0.02 0.02 -0.04 3.95 4.39 1sxpA1 SER 136 HB3 0.28 0.09 0.01 -0.04 3.93 4.28 1sxpA1 GLN 137 H 0.24 0.51 0.36 -0.55 8.47 9.03 1sxpA1 GLN 137 HA 0.09 0.24 0.65 -0.75 4.36 4.58 1sxpA1 GLN 137 HB2 0.23 0.01 0.19 -0.04 2.15 2.54 1sxpA1 GLN 137 HB3 0.34 -0.02 0.19 -0.04 2.02 2.49 1sxpA1 GLN 137 HG2 0.16 -0.04 0.03 -0.04 2.40 2.51 1sxpA1 GLN 137 HG3 0.14 -0.15 0.22 -0.04 2.39 2.57 1sxpA1 GLN 137 HE21 0.09 -0.16 0.11 -0.04 6.97 6.97 1sxpA1 GLN 137 HE22 0.16 0.22 0.05 -0.04 7.69 8.08 1sxpA1 GLY 138 H -0.69 0.01 -0.08 -0.55 8.43 7.11 1sxpA1 GLY 138 HA2 -0.90 0.23 0.35 -0.51 4.01 3.18 1sxpA1 GLY 138 HA3 -1.33 -0.04 0.12 -0.51 4.01 2.25 1sxpA1 ILE 139 H -0.29 0.48 0.24 -0.55 8.25 8.13 1sxpA1 ILE 139 HA -0.51 0.17 0.55 -0.75 4.18 3.64 1sxpA1 ILE 139 HB -0.79 0.04 0.07 -0.04 1.89 1.17 1sxpA1 ILE 139 HG12 -0.30 -0.04 0.05 -0.04 1.49 1.17 1sxpA1 ILE 139 HG13 -0.80 0.01 0.11 -0.04 1.21 0.50 1sxpA1 ILE 139 HG23 -0.21 0.01 -0.02 -0.04 0.93 0.67 1sxpA1 ILE 139 HD13 -0.36 0.01 -0.01 -0.04 0.88 0.48 1sxpA1 ASN 140 H -0.12 0.05 -0.16 -0.55 8.53 7.76 1sxpA1 ASN 140 HA -0.04 0.16 0.68 -0.75 4.76 4.81 1sxpA1 ASN 140 HB2 -0.02 0.17 0.17 -0.04 2.88 3.16 1sxpA1 ASN 140 HB3 0.04 -0.06 0.22 -0.04 2.79 2.96 1sxpA1 ASN 140 HD21 0.01 0.02 0.03 -0.04 7.03 7.05 1sxpA1 ASN 140 HD22 0.00 0.14 0.07 -0.04 7.74 7.90 1sxpA1 LEU 141 H 0.00 0.37 0.10 -0.55 8.37 8.29 1sxpA1 LEU 141 HA 0.08 0.09 0.37 -0.75 4.35 4.13 1sxpA1 LEU 141 HB2 0.01 0.04 0.05 -0.04 1.64 1.70 1sxpA1 LEU 141 HB3 -0.01 0.04 0.04 -0.04 1.64 1.66 1sxpA1 LEU 141 HG 0.08 0.11 -0.02 -0.04 1.64 1.77 1sxpA1 LEU 141 HD13 0.14 -0.01 -0.11 -0.04 0.93 0.91 1sxpA1 LEU 141 HD23 0.21 -0.01 -0.25 -0.04 0.89 0.80 1sxpA1 ASP 142 H -0.01 0.09 -0.32 -0.55 8.40 7.61 1sxpA1 ASP 142 HA -0.09 0.18 0.54 -0.75 4.63 4.50 1sxpA1 ASP 142 HB2 -0.00 -0.03 0.05 -0.04 2.71 2.68 1sxpA1 ASP 142 HB3 -0.01 0.06 -0.04 -0.04 2.70 2.67 1sxpA1 ILE 143 H 0.06 0.19 -0.19 -0.55 8.25 7.76 1sxpA1 ILE 143 HA 0.10 0.10 0.45 -0.75 4.18 4.08 1sxpA1 ILE 143 HB 0.18 0.14 0.11 -0.04 1.89 2.28 1sxpA1 ILE 143 HG12 0.09 0.03 0.03 -0.04 1.49 1.60 1sxpA1 ILE 143 HG13 0.07 -0.10 0.03 -0.04 1.21 1.16 1sxpA1 ILE 143 HG23 0.25 0.01 -0.05 -0.04 0.93 1.09 1sxpA1 ILE 143 HD13 0.10 0.01 0.03 -0.04 0.88 0.98 1sxpA1 ALA 144 H 0.14 0.16 -0.43 -0.55 8.40 7.72 1sxpA1 ALA 144 HA 0.58 0.06 0.47 -0.75 4.34 4.69 1sxpA1 ALA 144 HB3 0.35 0.04 0.03 -0.04 1.41 1.79 1sxpA1 LYS 145 H -0.22 0.38 -0.13 -0.55 8.42 7.89 1sxpA1 LYS 145 HA -0.46 0.11 0.42 -0.75 4.32 3.64 1sxpA1 LYS 145 HB2 -0.24 -0.00 0.10 -0.04 1.87 1.69 1sxpA1 LYS 145 HB3 -0.29 0.04 0.01 -0.04 1.79 1.50 1sxpA1 LYS 145 HG2 -1.61 0.04 -0.01 -0.04 1.46 -0.16 1sxpA1 LYS 145 HG3 -0.97 0.18 0.13 -0.04 1.46 0.75 1sxpA1 LYS 145 HD2 -0.21 -0.10 -0.02 -0.04 1.69 1.32 1sxpA1 LYS 145 HD3 -0.23 0.02 -0.02 -0.04 1.68 1.41 1sxpA1 LYS 145 HE2 -0.16 0.05 -0.05 -0.04 2.99 2.79 1sxpA1 LYS 145 HE3 -0.24 -0.03 -0.15 -0.04 2.99 2.54 1sxpA1 ALA 146 H 0.01 0.36 -0.34 -0.55 8.40 7.88 1sxpA1 ALA 146 HA 0.03 0.05 0.37 -0.75 4.34 4.04 1sxpA1 ALA 146 HB3 0.05 0.02 0.09 -0.04 1.41 1.53 1sxpA1 ALA 147 H 0.16 0.26 -0.35 -0.55 8.40 7.92 1sxpA1 ALA 147 HA 0.05 0.04 0.51 -0.75 4.34 4.19 1sxpA1 ALA 147 HB3 0.17 0.02 0.12 -0.04 1.41 1.68 1sxpA1 HIS 148 H 0.26 0.34 -0.30 -0.55 8.41 8.17 1sxpA1 HIS 148 HA 0.02 0.10 0.72 -0.75 4.63 4.72 1sxpA1 HIS 148 HB2 0.23 0.13 0.13 -0.04 3.26 3.72 1sxpA1 HIS 148 HB3 0.08 -0.05 0.19 -0.04 3.20 3.38 1sxpA1 HIS 148 HD2 -0.07 0.03 0.07 -0.04 6.97 6.96 1sxpA1 HIS 148 HE1 -1.93 -0.06 -0.01 -0.04 7.75 5.70 1sxpA1 LYS 149 H 0.06 0.26 -0.59 -0.55 8.42 7.59 1sxpA1 LYS 149 HA 0.08 0.15 0.45 -0.75 4.32 4.25 1sxpA1 LYS 149 HB2 0.04 -0.05 0.05 -0.04 1.87 1.87 1sxpA1 LYS 149 HB3 0.04 0.08 0.12 -0.04 1.79 1.99 1sxpA1 LYS 149 HG2 0.02 0.10 0.10 -0.04 1.46 1.64 1sxpA1 LYS 149 HG3 0.02 -0.04 -0.05 -0.04 1.46 1.35 1sxpA1 LYS 149 HD2 0.02 -0.04 0.00 -0.04 1.69 1.63 1sxpA1 LYS 149 HD3 0.02 0.04 0.07 -0.04 1.68 1.77 1sxpA1 LYS 149 HE2 0.01 -0.03 0.00 -0.04 2.99 2.93 1sxpA1 LYS 149 HE3 0.01 -0.06 0.02 -0.04 2.99 2.92 1sxpA1 LYS 150 H 0.02 0.10 -0.05 -0.55 8.42 7.93 1sxpA1 LYS 150 HA 0.02 0.03 0.34 -0.75 4.32 3.95 1sxpA1 LYS 150 HB2 -0.02 0.01 0.07 -0.04 1.87 1.89 1sxpA1 LYS 150 HB3 -0.01 -0.04 0.03 -0.04 1.79 1.72 1sxpA1 LYS 150 HG2 -0.00 -0.01 0.05 -0.04 1.46 1.46 1sxpA1 LYS 150 HG3 -0.01 0.03 0.10 -0.04 1.46 1.53 1sxpA1 LYS 150 HD2 -0.04 0.02 0.04 -0.04 1.69 1.67 1sxpA1 LYS 150 HD3 -0.03 -0.03 0.02 -0.04 1.68 1.61 1sxpA1 LYS 150 HE2 -0.03 -0.03 0.02 -0.04 2.99 2.92 1sxpA1 LYS 150 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.95 1sxpA1 VAL 151 H 0.07 0.06 -0.41 -0.55 8.24 7.41 1sxpA1 VAL 151 HA 0.07 0.01 0.54 -0.75 4.13 4.00 1sxpA1 VAL 151 HB 0.22 -0.15 0.05 -0.04 2.12 2.20 1sxpA1 VAL 151 HG13 0.09 -0.03 -0.07 -0.04 0.97 0.91 1sxpA1 VAL 151 HG23 0.19 0.04 -0.09 -0.04 0.95 1.05 1sxpA1 ASP 152 H 0.08 -0.04 0.20 -0.55 8.40 8.10 1sxpA1 ASP 152 HA 0.05 0.35 1.01 -0.75 4.63 5.28 1sxpA1 ASP 152 HB2 0.03 0.01 0.01 -0.04 2.71 2.71 1sxpA1 ASP 152 HB3 0.04 0.08 0.01 -0.04 2.70 2.78 1sxpA1 ASN 153 H 0.05 -0.02 0.12 -0.55 8.53 8.13 1sxpA1 ASN 153 HA -0.03 0.24 0.75 -0.75 4.76 4.97 1sxpA1 ASN 153 HB2 -0.07 0.12 0.08 -0.04 2.88 2.96 1sxpA1 ASN 153 HB3 -0.01 0.04 0.04 -0.04 2.79 2.82 1sxpA1 ASN 153 HD21 -0.03 -0.11 -0.11 -0.04 7.03 6.74 1sxpA1 ASN 153 HD22 -0.12 0.60 -0.15 -0.04 7.74 8.03 1sxpA1 VAL 154 H -0.02 0.12 -0.49 -0.55 8.24 7.31 1sxpA1 VAL 154 HA -0.25 0.06 0.77 -0.75 4.13 3.95 1sxpA1 VAL 154 HB -0.01 0.12 0.08 -0.04 2.12 2.27 1sxpA1 VAL 154 HG13 -0.58 -0.01 -0.10 -0.04 0.97 0.24 1sxpA1 VAL 154 HG23 -0.11 -0.05 -0.06 -0.04 0.95 0.69 1sxpA1 ILE 155 H -0.20 0.28 0.33 -0.55 8.25 8.12 1sxpA1 ILE 155 HA -0.04 0.18 0.76 -0.75 4.18 4.33 1sxpA1 ILE 155 HB -0.05 -0.04 0.04 -0.04 1.89 1.80 1sxpA1 ILE 155 HG12 -0.16 0.06 0.16 -0.04 1.49 1.51 1sxpA1 ILE 155 HG13 -0.13 -0.01 -0.03 -0.04 1.21 0.99 1sxpA1 ILE 155 HG23 -0.06 0.03 -0.05 -0.04 0.93 0.80 1sxpA1 ILE 155 HD13 -0.09 -0.01 -0.02 -0.04 0.88 0.72 1sxpA1 GLU 156 H -0.29 0.30 0.29 -0.55 8.60 8.36 1sxpA1 GLU 156 HA -0.03 0.24 1.06 -0.75 4.29 4.81 1sxpA1 GLU 156 HB2 -0.17 -0.06 0.07 -0.04 2.09 1.89 1sxpA1 GLU 156 HB3 -0.06 0.05 0.08 -0.04 1.99 2.02 1sxpA1 GLU 156 HG2 -0.04 0.04 -0.05 -0.04 2.34 2.26 1sxpA1 GLU 156 HG3 -0.10 -0.09 -0.20 -0.04 2.34 1.91 1sxpA1 PHE 157 H 0.11 0.32 0.26 -0.55 8.34 8.48 1sxpA1 PHE 157 HA 0.00 0.32 0.82 -0.75 4.62 5.01 1sxpA1 PHE 157 HB2 0.02 -0.02 0.03 -0.04 3.15 3.14 1sxpA1 PHE 157 HB3 0.05 -0.09 0.04 -0.04 3.06 3.02 1sxpA1 PHE 157 HD2 -0.01 -0.05 -0.15 -0.04 7.28 7.03 1sxpA1 PHE 157 HE2 -0.14 0.07 -0.18 -0.04 7.38 7.09 1sxpA1 PHE 157 HZ -0.06 0.08 -0.04 -0.04 7.32 7.26 1sxpA1 GLU 158 H 0.21 0.35 0.31 -0.55 8.60 8.92 1sxpA1 GLU 158 HA 0.16 0.01 0.58 -0.75 4.29 4.29 1sxpA1 GLU 158 HB2 0.07 0.13 -0.03 -0.04 2.09 2.22 1sxpA1 GLU 158 HB3 0.07 -0.01 -0.08 -0.04 1.99 1.93 1sxpA1 GLU 158 HG2 0.08 0.07 -0.29 -0.04 2.34 2.16 1sxpA1 GLU 158 HG3 0.09 -0.06 0.09 -0.04 2.34 2.42 1sxpA1 TYR 159 H 0.24 0.12 0.17 -0.55 8.29 8.28 1sxpA1 TYR 159 HA 0.11 0.33 0.79 -0.75 4.56 5.05 1sxpA1 TYR 159 HB2 0.04 0.01 0.07 -0.04 3.06 3.14 1sxpA1 TYR 159 HB3 0.06 -0.05 0.14 -0.04 2.98 3.09 1sxpA1 TYR 159 HD2 0.00 0.13 -0.36 -0.04 7.15 6.88 1sxpA1 TYR 159 HE2 -0.02 0.10 -0.12 -0.04 6.85 6.77 1sxpA1 PHE 160 H -0.33 0.60 0.14 -0.55 8.34 8.20 1sxpA1 PHE 160 HA -0.57 0.13 0.43 -0.75 4.62 3.86 1sxpA1 PHE 160 HB2 -0.15 0.16 -0.23 -0.04 3.15 2.90 1sxpA1 PHE 160 HB3 -0.08 -0.08 -0.14 -0.04 3.06 2.72 1sxpA1 PHE 160 HD2 -0.09 -0.03 -0.19 -0.04 7.28 6.93 1sxpA1 PHE 160 HE2 -0.47 0.02 -0.16 -0.04 7.38 6.73 1sxpA1 PHE 160 HZ -2.38 0.02 -0.18 -0.04 7.32 4.74 1sxpA1 PRO 161 HA -0.07 0.07 0.55 -0.51 4.44 4.48 1sxpA1 PRO 161 HB2 0.08 -0.05 0.13 -0.04 2.28 2.39 1sxpA1 PRO 161 HB3 0.11 0.05 0.09 -0.04 2.02 2.22 1sxpA1 PRO 161 HG2 -0.18 0.03 0.05 -0.04 2.03 1.88 1sxpA1 PRO 161 HG3 -0.03 0.08 0.03 -0.04 2.03 2.08 1sxpA1 PRO 161 HD2 -1.20 0.18 0.07 -0.04 3.68 2.69 1sxpA1 PRO 161 HD3 -0.73 0.14 0.05 -0.04 3.65 3.07 1sxpA1 ILE 162 H 0.05 0.55 0.29 -0.55 8.25 8.59 1sxpA1 ILE 162 HA 0.42 0.14 0.26 -0.75 4.18 4.24 1sxpA1 ILE 162 HB 0.24 -0.07 0.12 -0.04 1.89 2.13 1sxpA1 ILE 162 HG12 0.49 0.03 -0.08 -0.04 1.49 1.88 1sxpA1 ILE 162 HG13 0.39 0.26 -0.06 -0.04 1.21 1.75 1sxpA1 ILE 162 HG23 0.34 -0.01 -0.17 -0.04 0.93 1.05 1sxpA1 ILE 162 HD13 0.26 -0.01 -0.09 -0.04 0.88 1.00 1sxpA1 GLU 163 H 0.15 0.16 -0.12 -0.55 8.60 8.25 1sxpA1 GLU 163 HA -0.10 0.03 0.30 -0.75 4.29 3.76 1sxpA1 GLU 163 HB2 0.07 -0.16 -0.11 -0.04 2.09 1.85 1sxpA1 GLU 163 HB3 0.13 0.06 0.07 -0.04 1.99 2.20 1sxpA1 GLU 163 HG2 0.51 0.02 -0.52 -0.04 2.34 2.31 1sxpA1 GLU 163 HG3 0.29 -0.01 -0.56 -0.04 2.34 2.02 1sxpA1 GLN 164 H 0.02 0.42 -0.75 -0.55 8.47 7.61 1sxpA1 GLN 164 HA -1.03 0.01 0.44 -0.75 4.36 3.03 1sxpA1 GLN 164 HB2 -0.23 0.34 0.05 -0.04 2.15 2.27 1sxpA1 GLN 164 HB3 -1.14 -0.01 0.01 -0.04 2.02 0.84 1sxpA1 GLN 164 HG2 -1.59 -0.04 -0.02 -0.04 2.40 0.70 1sxpA1 GLN 164 HG3 -0.27 -0.10 -0.08 -0.04 2.39 1.89 1sxpA1 GLN 164 HE21 0.11 0.04 -0.03 -0.04 6.97 7.05 1sxpA1 GLN 164 HE22 0.25 -0.09 -0.04 -0.04 7.69 7.77 1sxpA1 TYR 165 H 0.01 0.50 -0.33 -0.55 8.29 7.91 1sxpA1 TYR 165 HA -0.29 0.08 0.26 -0.75 4.56 3.85 1sxpA1 TYR 165 HB2 0.11 0.04 -0.02 -0.04 3.06 3.15 1sxpA1 TYR 165 HB3 0.29 0.09 0.06 -0.04 2.98 3.38 1sxpA1 TYR 165 HD2 0.04 0.14 -0.29 -0.04 7.15 6.99 1sxpA1 TYR 165 HE2 0.03 -0.06 -0.10 -0.04 6.85 6.69 1sxpA1 LYS 166 H -0.67 0.21 -0.44 -0.55 8.42 6.97 1sxpA1 LYS 166 HA -0.14 0.07 0.42 -0.75 4.32 3.92 1sxpA1 LYS 166 HB2 -0.46 -0.03 0.06 -0.04 1.87 1.40 1sxpA1 LYS 166 HB3 -0.28 0.03 -0.01 -0.04 1.79 1.48 1sxpA1 LYS 166 HG2 -0.10 -0.07 -0.06 -0.04 1.46 1.19 1sxpA1 LYS 166 HG3 -0.06 0.06 -0.08 -0.04 1.46 1.35 1sxpA1 LYS 166 HD2 -0.32 0.06 0.03 -0.04 1.69 1.41 1sxpA1 LYS 166 HD3 -0.20 -0.05 -0.03 -0.04 1.68 1.36 1sxpA1 LYS 166 HE2 -0.17 0.05 -0.01 -0.04 2.99 2.81 1sxpA1 LYS 166 HE3 -0.47 0.00 -0.00 -0.04 2.99 2.48 1sxpA1 ILE 167 H -0.78 0.18 -0.11 -0.55 8.25 6.99 1sxpA1 ILE 167 HA -0.94 0.10 0.51 -0.75 4.18 3.10 1sxpA1 ILE 167 HB -1.32 0.05 -0.02 -0.04 1.89 0.56 1sxpA1 ILE 167 HG12 -1.49 0.07 0.16 -0.04 1.49 0.19 1sxpA1 ILE 167 HG13 -1.99 0.10 -0.15 -0.04 1.21 -0.88 1sxpA1 ILE 167 HG23 -0.80 -0.03 -0.04 -0.04 0.93 0.03 1sxpA1 ILE 167 HD13 -1.65 -0.01 -0.09 -0.04 0.88 -0.91 1sxpA1 HIS 168 H -0.87 0.34 -0.14 -0.55 8.41 7.20 1sxpA1 HIS 168 HA -0.40 0.15 0.45 -0.75 4.63 4.07 1sxpA1 HIS 168 HB2 -0.84 -0.01 -0.04 -0.04 3.26 2.32 1sxpA1 HIS 168 HB3 -0.36 0.00 0.07 -0.04 3.20 2.87 1sxpA1 HIS 168 HD2 -2.83 -0.07 -0.26 -0.04 6.97 3.77 1sxpA1 HIS 168 HE1 -0.44 0.28 -0.24 -0.04 7.75 7.30 1sxpA1 MET 169 H -0.18 0.14 -0.68 -0.55 8.47 7.20 1sxpA1 MET 169 HA 0.01 0.02 0.40 -0.75 4.52 4.20 1sxpA1 MET 169 HB2 -0.04 0.24 0.16 -0.04 2.15 2.48 1sxpA1 MET 169 HB3 0.01 -0.24 0.10 -0.04 2.03 1.86 1sxpA1 MET 169 HG2 0.05 -0.04 0.04 -0.04 2.63 2.63 1sxpA1 MET 169 HG3 0.06 -0.08 0.04 -0.04 2.56 2.55 1sxpA1 MET 169 HE3 0.17 -0.01 -0.02 -0.04 2.10 2.20 1sxpA1 ASN 170 H 0.02 0.13 0.17 -0.55 8.53 8.31 1sxpA1 ASN 170 HA 0.01 0.15 0.36 -0.75 4.76 4.53 1sxpA1 ASN 170 HB2 0.02 -0.08 0.10 -0.04 2.88 2.88 1sxpA1 ASN 170 HB3 0.01 0.00 0.11 -0.04 2.79 2.87 1sxpA1 ASN 170 HD21 0.01 0.07 0.07 -0.04 7.03 7.15 1sxpA1 ASN 170 HD22 0.01 -0.05 0.06 -0.04 7.74 7.72 1sxpA1 ASP 171 H 0.03 -0.19 -0.96 -0.55 8.40 6.74 1sxpA1 ASP 171 HA 0.01 0.12 0.58 -0.75 4.63 4.58 1sxpA1 ASP 171 HB2 0.04 -0.09 0.01 -0.04 2.71 2.62 1sxpA1 ASP 171 HB3 -0.00 0.01 -0.11 -0.04 2.70 2.55 1sxpA1 PHE 172 H 0.10 0.06 -0.04 -0.55 8.34 7.91 1sxpA1 PHE 172 HA -0.10 -0.15 0.31 -0.75 4.62 3.93 1sxpA1 PHE 172 HB2 -0.17 0.08 0.21 -0.04 3.15 3.22 1sxpA1 PHE 172 HB3 -0.14 0.19 0.06 -0.04 3.06 3.12 1sxpA1 PHE 172 HD2 -0.16 0.03 -0.26 -0.04 7.28 6.85 1sxpA1 PHE 172 HE2 -0.12 -0.05 -0.14 -0.04 7.38 7.02 1sxpA1 PHE 172 HZ -0.09 -0.01 -0.10 -0.04 7.32 7.08 1sxpA1 GLN 173 H -0.93 0.17 0.13 -0.55 8.47 7.29 1sxpA1 GLN 173 HA -0.22 0.08 0.63 -0.75 4.36 4.09 1sxpA1 GLN 173 HB2 -0.23 -0.11 0.02 -0.04 2.15 1.79 1sxpA1 GLN 173 HB3 -0.18 0.05 0.02 -0.04 2.02 1.86 1sxpA1 GLN 173 HG2 -0.10 0.36 -0.26 -0.04 2.40 2.36 1sxpA1 GLN 173 HG3 -0.09 -0.12 -0.01 -0.04 2.39 2.13 1sxpA1 GLN 173 HE21 -0.00 -0.14 0.06 -0.04 6.97 6.84 1sxpA1 GLN 173 HE22 -0.01 0.23 0.03 -0.04 7.69 7.90 1sxpA1 LEU 174 H -0.22 0.09 0.09 -0.55 8.37 7.79 1sxpA1 LEU 174 HA -0.38 0.07 0.50 -0.75 4.35 3.79 1sxpA1 LEU 174 HB2 -0.19 -0.06 0.02 -0.04 1.64 1.37 1sxpA1 LEU 174 HB3 -0.36 0.18 0.05 -0.04 1.64 1.46 1sxpA1 LEU 174 HG 0.02 -0.06 0.03 -0.04 1.64 1.59 1sxpA1 LEU 174 HD13 -0.27 0.01 0.00 -0.04 0.93 0.62 1sxpA1 LEU 174 HD23 -0.11 0.01 0.04 -0.04 0.89 0.79 1sxpA1 SER 175 H -0.17 0.58 0.24 -0.55 8.46 8.57 1sxpA1 SER 175 HA -0.12 0.01 0.54 -0.75 4.49 4.16 1sxpA1 SER 175 HB2 -0.03 -0.03 0.07 -0.04 3.95 3.92 1sxpA1 SER 175 HB3 -0.06 0.03 0.01 -0.04 3.93 3.87 1sxpA1 LYS 176 H -0.07 0.06 0.11 -0.55 8.42 7.96 1sxpA1 LYS 176 HA -0.03 0.18 0.63 -0.75 4.32 4.35 1sxpA1 LYS 176 HB2 -0.05 -0.06 0.07 -0.04 1.87 1.79 1sxpA1 LYS 176 HB3 -0.03 0.06 0.00 -0.04 1.79 1.78 1sxpA1 LYS 176 HG2 -0.03 -0.01 0.01 -0.04 1.46 1.39 1sxpA1 LYS 176 HG3 -0.06 0.05 -0.14 -0.04 1.46 1.28 1sxpA1 LYS 176 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.58 1sxpA1 LYS 176 HD3 -0.04 -0.01 -0.02 -0.04 1.68 1.56 1sxpA1 LYS 176 HE2 -0.07 0.11 -0.02 -0.04 2.99 2.97 1sxpA1 LYS 176 HE3 -0.06 -0.04 0.02 -0.04 2.99 2.87 1sxpA1 PRO 177 HA 0.00 0.03 0.40 -0.51 4.44 4.36 1sxpA1 PRO 177 HB2 -0.01 -0.03 0.11 -0.04 2.28 2.30 1sxpA1 PRO 177 HB3 -0.00 0.04 0.06 -0.04 2.02 2.07 1sxpA1 PRO 177 HG2 0.00 -0.00 0.08 -0.04 2.03 2.07 1sxpA1 PRO 177 HG3 0.02 0.07 0.10 -0.04 2.03 2.17 1sxpA1 PRO 177 HD2 -0.01 0.05 0.16 -0.04 3.68 3.84 1sxpA1 PRO 177 HD3 0.00 0.17 0.20 -0.04 3.65 3.98 1sxpA1 THR 178 H -0.02 0.17 0.19 -0.55 8.28 8.08 1sxpA1 THR 178 HA -0.03 0.09 0.89 -0.75 4.39 4.59 1sxpA1 THR 178 HB -0.03 0.28 0.02 -0.04 4.32 4.54 1sxpA1 THR 178 HG23 -0.04 0.02 -0.15 -0.04 1.22 1.00 1sxpA1 LYS 179 H -0.03 0.08 0.13 -0.55 8.42 8.04 1sxpA1 LYS 179 HA -0.02 0.01 0.50 -0.75 4.32 4.05 1sxpA1 LYS 179 HB2 -0.02 -0.03 0.11 -0.04 1.87 1.89 1sxpA1 LYS 179 HB3 -0.03 -0.03 0.13 -0.04 1.79 1.82 1sxpA1 LYS 179 HG2 -0.02 0.11 -0.26 -0.04 1.46 1.25 1sxpA1 LYS 179 HG3 -0.02 -0.02 0.03 -0.04 1.46 1.41 1sxpA1 LYS 179 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.61 1sxpA1 LYS 179 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.56 1sxpA1 LYS 179 HE2 -0.02 0.03 -0.03 -0.04 2.99 2.94 1sxpA1 LYS 179 HE3 -0.02 0.00 0.00 -0.04 2.99 2.94 1sxpA1 LYS 180 H -0.03 0.05 0.22 -0.55 8.42 8.11 1sxpA1 LYS 180 HA -0.04 0.39 0.64 -0.75 4.32 4.56 1sxpA1 LYS 180 HB2 -0.03 -0.11 0.14 -0.04 1.87 1.83 1sxpA1 LYS 180 HB3 -0.04 -0.02 0.01 -0.04 1.79 1.69 1sxpA1 LYS 180 HG2 -0.03 -0.02 0.11 -0.04 1.46 1.48 1sxpA1 LYS 180 HG3 -0.04 -0.08 0.00 -0.04 1.46 1.31 1sxpA1 LYS 180 HD2 -0.04 0.04 -0.58 -0.04 1.69 1.08 1sxpA1 LYS 180 HD3 -0.03 0.03 -0.37 -0.04 1.68 1.26 1sxpA1 LYS 180 HE2 -0.03 0.10 -0.12 -0.04 2.99 2.90 1sxpA1 LYS 180 HE3 -0.03 -0.05 0.04 -0.04 2.99 2.91 1sxpA1 THR 181 H -0.04 0.53 0.36 -0.55 8.28 8.59 1sxpA1 THR 181 HA -0.03 0.12 0.76 -0.75 4.39 4.49 1sxpA1 THR 181 HB -0.03 -0.08 0.14 -0.04 4.32 4.32 1sxpA1 THR 181 HG23 -0.03 0.03 -0.23 -0.04 1.22 0.95 1sxpA1 LEU 182 H -0.04 0.32 0.24 -0.55 8.37 8.34 1sxpA1 LEU 182 HA -0.03 0.16 0.79 -0.75 4.35 4.51 1sxpA1 LEU 182 HB2 -0.04 -0.04 -0.23 -0.04 1.64 1.29 1sxpA1 LEU 182 HB3 -0.03 0.11 0.02 -0.04 1.64 1.69 1sxpA1 LEU 182 HG -0.04 -0.00 -0.66 -0.04 1.64 0.89 1sxpA1 LEU 182 HD13 -0.05 -0.02 -0.17 -0.04 0.93 0.65 1sxpA1 LEU 182 HD23 -0.03 0.01 -0.05 -0.04 0.89 0.78 1sxpA1 ASP 183 H -0.04 0.52 0.32 -0.55 8.40 8.65 1sxpA1 ASP 183 HA -0.05 0.13 0.74 -0.75 4.63 4.69 1sxpA1 ASP 183 HB2 -0.04 -0.03 0.04 -0.04 2.71 2.64 1sxpA1 ASP 183 HB3 -0.05 0.02 0.03 -0.04 2.70 2.66 1sxpA1 VAL 184 H -0.04 0.35 0.22 -0.55 8.24 8.22 1sxpA1 VAL 184 HA -0.04 0.44 0.96 -0.75 4.13 4.74 1sxpA1 VAL 184 HB -0.03 -0.08 -0.05 -0.04 2.12 1.91 1sxpA1 VAL 184 HG13 -0.03 0.03 -0.06 -0.04 0.97 0.87 1sxpA1 VAL 184 HG23 -0.03 -0.01 -0.30 -0.04 0.95 0.58 1sxpA1 ILE 185 H -0.02 0.44 0.37 -0.55 8.25 8.50 1sxpA1 ILE 185 HA 0.02 0.22 0.85 -0.75 4.18 4.51 1sxpA1 ILE 185 HB -0.01 0.05 -0.15 -0.04 1.89 1.74 1sxpA1 ILE 185 HG12 0.30 -0.08 -0.16 -0.04 1.49 1.50 1sxpA1 ILE 185 HG13 0.14 0.02 0.02 -0.04 1.21 1.35 1sxpA1 ILE 185 HG23 -0.00 0.03 -0.08 -0.04 0.93 0.84 1sxpA1 ILE 185 HD13 -0.17 -0.01 -0.22 -0.04 0.88 0.44 1sxpA1 TYR 186 H 0.05 0.40 0.24 -0.55 8.29 8.43 1sxpA1 TYR 186 HA -0.20 0.04 0.69 -0.75 4.56 4.34 1sxpA1 TYR 186 HB2 -0.23 0.05 -0.08 -0.04 3.06 2.76 1sxpA1 TYR 186 HB3 -0.43 0.03 -0.03 -0.04 2.98 2.51 1sxpA1 TYR 186 HD2 -0.89 0.02 -0.26 -0.04 7.15 5.98 1sxpA1 TYR 186 HE2 -0.24 -0.21 -0.16 -0.04 6.85 6.19 1sxpA1 GLY 187 H -0.96 0.15 0.19 -0.55 8.43 7.27 1sxpA1 GLY 187 HA2 -1.53 0.42 1.03 -0.51 4.01 3.41 1sxpA1 GLY 187 HA3 -1.56 -0.07 0.32 -0.51 4.01 2.18 1sxpA1 GLY 188 H -0.45 0.42 0.34 -0.55 8.43 8.18 1sxpA1 GLY 188 HA2 -0.12 -0.07 0.33 -0.51 4.01 3.63 1sxpA1 GLY 188 HA3 -0.15 0.20 0.87 -0.51 4.01 4.43 1sxpA1 SER 189 H 0.14 0.19 0.18 -0.55 8.46 8.43 1sxpA1 SER 189 HA 0.35 0.25 0.65 -0.75 4.49 4.98 1sxpA1 SER 189 HB2 0.18 0.16 0.20 -0.04 3.95 4.46 1sxpA1 SER 189 HB3 0.15 -0.18 0.07 -0.04 3.93 3.92 1sxpA1 PHE 190 H 0.50 0.24 0.19 -0.55 8.34 8.71 1sxpA1 PHE 190 HA 0.07 0.11 0.67 -0.75 4.62 4.72 1sxpA1 PHE 190 HB2 -0.25 -0.05 -0.04 -0.04 3.15 2.77 1sxpA1 PHE 190 HB3 -0.10 0.03 0.00 -0.04 3.06 2.95 1sxpA1 PHE 190 HD2 -0.28 -0.05 -0.02 -0.04 7.28 6.89 1sxpA1 PHE 190 HE2 -0.15 0.02 0.00 -0.04 7.38 7.21 1sxpA1 PHE 190 HZ -0.11 -0.01 0.00 -0.04 7.32 7.17 1sxpA1 ARG 191 H -0.15 -0.02 0.06 -0.55 8.46 7.80 1sxpA1 ARG 191 HA -0.48 0.27 0.98 -0.75 4.34 4.36 1sxpA1 ARG 191 HB2 -0.12 0.06 -0.07 -0.04 1.90 1.73 1sxpA1 ARG 191 HB3 -0.12 -0.16 0.20 -0.04 1.80 1.68 1sxpA1 ARG 191 HG2 -0.10 -0.04 -0.01 -0.04 1.67 1.48 1sxpA1 ARG 191 HG3 -0.14 -0.00 -0.19 -0.04 1.67 1.29 1sxpA1 ARG 191 HD2 -0.13 0.04 0.02 -0.04 3.22 3.11 1sxpA1 ARG 191 HD3 -0.09 -0.01 -0.01 -0.04 3.22 3.07 1sxpA1 SER 192 H -0.14 0.12 0.24 -0.55 8.46 8.13 1sxpA1 SER 192 HA -0.07 0.12 0.34 -0.75 4.49 4.12 1sxpA1 SER 192 HB2 -0.04 -0.10 0.21 -0.04 3.95 3.98 1sxpA1 SER 192 HB3 -0.14 0.36 0.44 -0.04 3.93 4.54 1sxpA1 GLY 193 H 0.03 0.23 0.17 -0.55 8.43 8.31 1sxpA1 GLY 193 HA2 0.10 0.14 0.38 -0.51 4.01 4.12 1sxpA1 GLY 193 HA3 0.02 0.05 0.44 -0.51 4.01 4.00 1sxpA1 GLN 194 H -0.01 0.20 0.25 -0.55 8.47 8.36 1sxpA1 GLN 194 HA -0.15 0.09 0.48 -0.75 4.36 4.04 1sxpA1 GLN 194 HB2 -0.01 -0.00 0.12 -0.04 2.15 2.21 1sxpA1 GLN 194 HB3 -0.02 0.01 0.10 -0.04 2.02 2.07 1sxpA1 GLN 194 HG2 0.03 0.06 0.06 -0.04 2.40 2.52 1sxpA1 GLN 194 HG3 0.03 -0.04 0.13 -0.04 2.39 2.47 1sxpA1 GLN 194 HE21 0.03 0.05 0.02 -0.04 6.97 7.03 1sxpA1 GLN 194 HE22 0.04 0.03 0.03 -0.04 7.69 7.75 1sxpA1 ARG 195 H -0.05 0.40 -0.02 -0.55 8.46 8.24 1sxpA1 ARG 195 HA -0.00 0.08 0.43 -0.75 4.34 4.08 1sxpA1 ARG 195 HB2 -0.05 -0.29 0.23 -0.04 1.90 1.75 1sxpA1 ARG 195 HB3 -0.01 0.07 0.14 -0.04 1.80 1.96 1sxpA1 ARG 195 HG2 -0.05 0.18 0.22 -0.04 1.67 1.98 1sxpA1 ARG 195 HG3 -0.07 -0.02 0.13 -0.04 1.67 1.67 1sxpA1 ARG 195 HD2 -0.03 -0.03 0.05 -0.04 3.22 3.17 1sxpA1 ARG 195 HD3 -0.05 -0.01 0.06 -0.04 3.22 3.18 1sxpA1 GLU 196 H -0.07 0.23 -0.41 -0.55 8.60 7.81 1sxpA1 GLU 196 HA 0.10 0.08 0.36 -0.75 4.29 4.08 1sxpA1 GLU 196 HB2 0.03 -0.07 -0.04 -0.04 2.09 1.97 1sxpA1 GLU 196 HB3 -0.05 0.11 -0.03 -0.04 1.99 1.98 1sxpA1 GLU 196 HG2 0.08 0.09 -0.30 -0.04 2.34 2.17 1sxpA1 GLU 196 HG3 0.19 0.03 -0.06 -0.04 2.34 2.46 1sxpA1 SER 197 H -0.41 0.24 -0.22 -0.55 8.46 7.52 1sxpA1 SER 197 HA -0.84 0.10 0.32 -0.75 4.49 3.32 1sxpA1 SER 197 HB2 -1.06 0.01 0.07 -0.04 3.95 2.93 1sxpA1 SER 197 HB3 -0.28 0.04 0.26 -0.04 3.93 3.90 1sxpA1 LYS 198 H -0.09 0.60 -0.01 -0.55 8.42 8.36 1sxpA1 LYS 198 HA 0.02 -0.00 0.37 -0.75 4.32 3.95 1sxpA1 LYS 198 HB2 0.04 0.17 0.13 -0.04 1.87 2.17 1sxpA1 LYS 198 HB3 0.14 -0.04 -0.06 -0.04 1.79 1.78 1sxpA1 LYS 198 HG2 0.04 0.01 0.06 -0.04 1.46 1.52 1sxpA1 LYS 198 HG3 0.09 -0.04 -0.04 -0.04 1.46 1.43 1sxpA1 LYS 198 HD2 0.38 -0.07 0.03 -0.04 1.69 1.99 1sxpA1 LYS 198 HD3 0.13 0.03 0.05 -0.04 1.68 1.85 1sxpA1 LYS 198 HE2 0.10 0.05 0.01 -0.04 2.99 3.11 1sxpA1 LYS 198 HE3 0.16 -0.12 0.01 -0.04 2.99 3.00 1sxpA1 MET 199 H 0.05 0.44 -0.25 -0.55 8.47 8.16 1sxpA1 MET 199 HA 0.03 -0.02 0.29 -0.75 4.52 4.07 1sxpA1 MET 199 HB2 0.32 0.08 0.01 -0.04 2.15 2.52 1sxpA1 MET 199 HB3 0.37 -0.01 -0.05 -0.04 2.03 2.30 1sxpA1 MET 199 HG2 0.07 -0.06 -0.05 -0.04 2.63 2.55 1sxpA1 MET 199 HG3 0.12 0.33 0.14 -0.04 2.56 3.11 1sxpA1 MET 199 HE3 0.59 -0.01 -0.32 -0.04 2.10 2.32 1sxpA1 VAL 200 H -0.05 0.50 -0.50 -0.55 8.24 7.64 1sxpA1 VAL 200 HA -0.28 0.05 0.60 -0.75 4.13 3.74 1sxpA1 VAL 200 HB -0.12 0.14 0.10 -0.04 2.12 2.20 1sxpA1 VAL 200 HG13 -0.24 0.01 -0.24 -0.04 0.97 0.46 1sxpA1 VAL 200 HG23 -0.62 0.05 -0.09 -0.04 0.95 0.25 1sxpA1 GLU 201 H -0.05 0.44 0.07 -0.55 8.60 8.52 1sxpA1 GLU 201 HA -0.08 0.08 0.44 -0.75 4.29 3.98 1sxpA1 GLU 201 HB2 -0.13 0.00 0.08 -0.04 2.09 2.01 1sxpA1 GLU 201 HB3 -0.18 0.05 0.18 -0.04 1.99 2.00 1sxpA1 GLU 201 HG2 -0.49 -0.01 0.02 -0.04 2.34 1.82 1sxpA1 GLU 201 HG3 -1.04 0.01 -0.33 -0.04 2.34 0.93 1sxpA1 PHE 202 H 0.10 0.36 -0.34 -0.55 8.34 7.91 1sxpA1 PHE 202 HA 0.00 0.16 0.84 -0.75 4.62 4.86 1sxpA1 PHE 202 HB2 -0.09 0.08 -0.08 -0.04 3.15 3.03 1sxpA1 PHE 202 HB3 -0.07 -0.01 -0.11 -0.04 3.06 2.83 1sxpA1 PHE 202 HD2 -0.03 0.07 -0.13 -0.04 7.28 7.16 1sxpA1 PHE 202 HE2 0.01 -0.07 -0.20 -0.04 7.38 7.09 1sxpA1 PHE 202 HZ 0.03 0.07 -0.37 -0.04 7.32 7.01 1sxpA1 LEU 203 H 0.20 0.19 -0.23 -0.55 8.37 7.99 1sxpA1 LEU 203 HA 0.01 0.18 0.91 -0.75 4.35 4.69 1sxpA1 LEU 203 HB2 0.11 0.17 0.01 -0.04 1.64 1.89 1sxpA1 LEU 203 HB3 -0.10 -0.07 0.03 -0.04 1.64 1.46 1sxpA1 LEU 203 HG -0.01 -0.12 -0.31 -0.04 1.64 1.16 1sxpA1 LEU 203 HD13 -0.16 -0.00 -0.12 -0.04 0.93 0.61 1sxpA1 LEU 203 HD23 -0.11 0.06 -0.27 -0.04 0.89 0.53 1sxpA1 PHE 204 H 0.25 0.32 -0.03 -0.55 8.34 8.33 1sxpA1 PHE 204 HA -0.05 0.21 1.02 -0.75 4.62 5.04 1sxpA1 PHE 204 HB2 -0.04 0.25 0.11 -0.04 3.15 3.43 1sxpA1 PHE 204 HB3 0.06 -0.11 -0.01 -0.04 3.06 2.96 1sxpA1 PHE 204 HD2 -0.27 -0.07 -0.14 -0.04 7.28 6.77 1sxpA1 PHE 204 HE2 -1.34 0.01 -0.13 -0.04 7.38 5.88 1sxpA1 PHE 204 HZ -1.56 -0.01 -0.10 -0.04 7.32 5.61 1sxpA1 ASP 205 H 0.16 0.68 0.28 -0.55 8.40 8.97 1sxpA1 ASP 205 HA 0.10 -0.04 0.41 -0.75 4.63 4.34 1sxpA1 ASP 205 HB2 0.13 0.18 -0.02 -0.04 2.71 2.97 1sxpA1 ASP 205 HB3 0.09 0.02 0.20 -0.04 2.70 2.97 1sxpA1 THR 206 H 0.03 0.01 -0.17 -0.55 8.28 7.61 1sxpA1 THR 206 HA 0.03 0.26 0.90 -0.75 4.39 4.83 1sxpA1 THR 206 HB 0.02 -0.03 -0.00 -0.04 4.32 4.27 1sxpA1 THR 206 HG23 0.04 0.06 -0.39 -0.04 1.22 0.88 1sxpA1 GLY 207 H 0.01 0.04 0.04 -0.55 8.43 7.98 1sxpA1 GLY 207 HA2 0.01 0.01 0.28 -0.51 4.01 3.80 1sxpA1 GLY 207 HA3 0.01 0.18 0.57 -0.51 4.01 4.26 1sxpA1 LEU 208 H -0.01 -0.04 -0.55 -0.55 8.37 7.23 1sxpA1 LEU 208 HA -0.02 0.16 0.57 -0.75 4.35 4.30 1sxpA1 LEU 208 HB2 -0.02 -0.03 -0.12 -0.04 1.64 1.43 1sxpA1 LEU 208 HB3 -0.03 -0.01 -0.10 -0.04 1.64 1.47 1sxpA1 LEU 208 HG -0.00 0.08 -0.20 -0.04 1.64 1.48 1sxpA1 LEU 208 HD13 -0.00 -0.00 -0.08 -0.04 0.93 0.80 1sxpA1 LEU 208 HD23 -0.02 0.03 -0.10 -0.04 0.89 0.76 1sxpA1 ASN 209 H -0.03 0.16 0.11 -0.55 8.53 8.23 1sxpA1 ASN 209 HA -0.03 0.13 0.59 -0.75 4.76 4.69 1sxpA1 ASN 209 HB2 -0.02 0.06 0.12 -0.04 2.88 3.00 1sxpA1 ASN 209 HB3 -0.03 -0.09 0.26 -0.04 2.79 2.88 1sxpA1 ASN 209 HD21 -0.02 0.16 0.12 -0.04 7.03 7.25 1sxpA1 ASN 209 HD22 -0.03 -0.06 0.07 -0.04 7.74 7.68 1sxpA1 ILE 210 H -0.06 0.30 0.24 -0.55 8.25 8.19 1sxpA1 ILE 210 HA -0.04 0.21 0.98 -0.75 4.18 4.57 1sxpA1 ILE 210 HB -0.11 0.02 0.07 -0.04 1.89 1.82 1sxpA1 ILE 210 HG12 -0.04 -0.06 -0.21 -0.04 1.49 1.14 1sxpA1 ILE 210 HG13 -0.05 0.05 -0.32 -0.04 1.21 0.85 1sxpA1 ILE 210 HG23 -0.07 0.00 -0.19 -0.04 0.93 0.63 1sxpA1 ILE 210 HD13 -0.04 0.03 -0.08 -0.04 0.88 0.75 1sxpA1 GLU 211 H -0.03 0.46 0.32 -0.55 8.60 8.80 1sxpA1 GLU 211 HA -0.04 0.28 1.02 -0.75 4.29 4.80 1sxpA1 GLU 211 HB2 -0.01 0.04 -0.03 -0.04 2.09 2.05 1sxpA1 GLU 211 HB3 0.01 -0.04 0.15 -0.04 1.99 2.07 1sxpA1 GLU 211 HG2 0.09 -0.10 -0.16 -0.04 2.34 2.13 1sxpA1 GLU 211 HG3 0.04 0.04 0.02 -0.04 2.34 2.40 1sxpA1 PHE 212 H -0.00 0.62 0.33 -0.55 8.34 8.73 1sxpA1 PHE 212 HA -0.06 0.32 0.99 -0.75 4.62 5.10 1sxpA1 PHE 212 HB2 -0.63 -0.00 -0.26 -0.04 3.15 2.22 1sxpA1 PHE 212 HB3 -1.17 -0.08 0.02 -0.04 3.06 1.79 1sxpA1 PHE 212 HD2 -0.22 -0.01 -0.44 -0.04 7.28 6.57 1sxpA1 PHE 212 HE2 0.07 0.10 -0.32 -0.04 7.38 7.19 1sxpA1 PHE 212 HZ 0.30 -0.09 -0.45 -0.04 7.32 7.04 1sxpA1 PHE 213 H 0.06 0.33 0.20 -0.55 8.34 8.37 1sxpA1 PHE 213 HA 0.15 0.10 0.99 -0.75 4.62 5.10 1sxpA1 PHE 213 HB2 0.03 0.24 0.04 -0.04 3.15 3.43 1sxpA1 PHE 213 HB3 0.01 -0.03 -0.06 -0.04 3.06 2.94 1sxpA1 PHE 213 HD2 -0.05 0.01 -0.13 -0.04 7.28 7.07 1sxpA1 PHE 213 HE2 -0.11 -0.04 -0.18 -0.04 7.38 7.01 1sxpA1 PHE 213 HZ -0.13 -0.02 -0.07 -0.04 7.32 7.06 1sxpA1 GLY 214 H 0.25 0.92 -0.17 -0.55 8.43 8.89 1sxpA1 GLY 214 HA2 0.12 -0.05 0.20 -0.51 4.01 3.77 1sxpA1 GLY 214 HA3 0.03 0.15 0.92 -0.51 4.01 4.60 1sxpA1 ASN 215 H 0.13 0.12 -0.04 -0.55 8.53 8.20 1sxpA1 ASN 215 HA 0.13 0.11 0.66 -0.75 4.76 4.90 1sxpA1 ASN 215 HB2 0.13 -0.04 0.20 -0.04 2.88 3.12 1sxpA1 ASN 215 HB3 0.12 0.03 0.14 -0.04 2.79 3.04 1sxpA1 ASN 215 HD21 0.07 0.02 0.01 -0.04 7.03 7.09 1sxpA1 ASN 215 HD22 0.08 -0.03 0.03 -0.04 7.74 7.78 1sxpA1 ALA 216 H 0.19 0.43 0.03 -0.55 8.40 8.50 1sxpA1 ALA 216 HA 0.10 -0.00 0.59 -0.75 4.34 4.27 1sxpA1 ALA 216 HB3 0.17 0.04 -0.20 -0.04 1.41 1.37 1sxpA1 ARG 217 H -0.21 0.13 0.12 -0.55 8.46 7.95 1sxpA1 ARG 217 HA -0.35 0.25 0.85 -0.75 4.34 4.34 1sxpA1 ARG 217 HB2 -0.16 0.00 0.04 -0.04 1.90 1.74 1sxpA1 ARG 217 HB3 -0.20 -0.14 0.05 -0.04 1.80 1.47 1sxpA1 ARG 217 HG2 -0.06 0.03 0.01 -0.04 1.67 1.61 1sxpA1 ARG 217 HG3 -0.11 0.03 0.10 -0.04 1.67 1.66 1sxpA1 ARG 217 HD2 -0.01 0.16 -0.45 -0.04 3.22 2.88 1sxpA1 ARG 217 HD3 -0.00 -0.04 -0.16 -0.04 3.22 2.98 1sxpA1 GLU 218 H -0.47 0.15 0.16 -0.55 8.60 7.89 1sxpA1 GLU 218 HA -0.83 0.21 0.55 -0.75 4.29 3.46 1sxpA1 GLU 218 HB2 -0.52 0.04 0.11 -0.04 2.09 1.68 1sxpA1 GLU 218 HB3 -0.16 -0.04 0.13 -0.04 1.99 1.89 1sxpA1 GLU 218 HG2 0.12 0.03 -0.13 -0.04 2.34 2.32 1sxpA1 GLU 218 HG3 -0.39 0.02 0.02 -0.04 2.34 1.95 1sxpA1 LYS 219 H -0.09 0.06 0.05 -0.55 8.42 7.89 1sxpA1 LYS 219 HA 0.20 0.21 0.38 -0.75 4.32 4.35 1sxpA1 LYS 219 HB2 -0.02 -0.04 0.01 -0.04 1.87 1.78 1sxpA1 LYS 219 HB3 0.04 0.06 0.03 -0.04 1.79 1.88 1sxpA1 LYS 219 HG2 0.01 -0.09 0.08 -0.04 1.46 1.43 1sxpA1 LYS 219 HG3 0.01 0.03 0.03 -0.04 1.46 1.50 1sxpA1 LYS 219 HD2 0.06 0.03 0.02 -0.04 1.69 1.77 1sxpA1 LYS 219 HD3 0.15 0.04 -0.02 -0.04 1.68 1.81 1sxpA1 LYS 219 HE2 0.06 -0.02 0.01 -0.04 2.99 3.00 1sxpA1 LYS 219 HE3 0.03 -0.00 0.01 -0.04 2.99 2.99 1sxpA1 GLN 220 H -0.18 0.01 -0.66 -0.55 8.47 7.09 1sxpA1 GLN 220 HA -0.22 0.06 0.23 -0.75 4.36 3.67 1sxpA1 GLN 220 HB2 -1.38 0.12 -0.10 -0.04 2.15 0.75 1sxpA1 GLN 220 HB3 -1.73 0.00 0.06 -0.04 2.02 0.31 1sxpA1 GLN 220 HG2 -0.24 0.02 -0.07 -0.04 2.40 2.08 1sxpA1 GLN 220 HG3 -0.35 -0.11 -0.13 -0.04 2.39 1.76 1sxpA1 GLN 220 HE21 0.26 0.04 -0.02 -0.04 6.97 7.21 1sxpA1 GLN 220 HE22 0.08 0.04 -0.01 -0.04 7.69 7.76 1sxpA1 PHE 221 H 0.25 0.30 -1.00 -0.55 8.34 7.33 1sxpA1 PHE 221 HA 0.03 -0.02 0.81 -0.75 4.62 4.69 1sxpA1 PHE 221 HB2 -0.16 0.13 0.12 -0.04 3.15 3.20 1sxpA1 PHE 221 HB3 -0.14 0.01 -0.05 -0.04 3.06 2.85 1sxpA1 PHE 221 HD2 -0.34 0.10 -0.11 -0.04 7.28 6.88 1sxpA1 PHE 221 HE2 -0.21 0.14 -0.07 -0.04 7.38 7.19 1sxpA1 PHE 221 HZ -0.07 -0.04 -0.17 -0.04 7.32 7.00 1sxpA1 LYS 222 H 0.16 -0.01 0.06 -0.55 8.42 8.08 1sxpA1 LYS 222 HA 0.20 0.28 0.91 -0.75 4.32 4.95 1sxpA1 LYS 222 HB2 0.10 -0.09 0.05 -0.04 1.87 1.88 1sxpA1 LYS 222 HB3 0.07 -0.00 -0.03 -0.04 1.79 1.79 1sxpA1 LYS 222 HG2 0.09 0.07 -0.29 -0.04 1.46 1.30 1sxpA1 LYS 222 HG3 0.06 -0.05 -0.07 -0.04 1.46 1.36 1sxpA1 LYS 222 HD2 0.06 -0.05 -0.01 -0.04 1.69 1.64 1sxpA1 LYS 222 HD3 0.14 0.15 -0.11 -0.04 1.68 1.81 1sxpA1 LYS 222 HE2 0.07 0.21 -0.02 -0.04 2.99 3.21 1sxpA1 LYS 222 HE3 0.04 -0.07 -0.05 -0.04 2.99 2.87 1sxpA1 ASN 223 H 0.17 -0.04 0.10 -0.55 8.53 8.22 1sxpA1 ASN 223 HA 0.06 0.09 0.36 -0.75 4.76 4.51 1sxpA1 ASN 223 HB2 0.41 0.03 0.10 -0.04 2.88 3.38 1sxpA1 ASN 223 HB3 0.05 -0.10 0.02 -0.04 2.79 2.72 1sxpA1 ASN 223 HD21 0.09 0.02 0.07 -0.04 7.03 7.17 1sxpA1 ASN 223 HD22 0.09 0.04 0.10 -0.04 7.74 7.92 1sxpA1 PRO 224 HA -0.04 0.16 0.42 -0.51 4.44 4.46 1sxpA1 PRO 224 HB2 -0.06 0.02 0.13 -0.04 2.28 2.33 1sxpA1 PRO 224 HB3 -0.04 0.07 0.12 -0.04 2.02 2.14 1sxpA1 PRO 224 HG2 -0.06 -0.00 -0.04 -0.04 2.03 1.89 1sxpA1 PRO 224 HG3 -0.03 0.04 0.04 -0.04 2.03 2.04 1sxpA1 PRO 224 HD2 -0.01 -0.03 0.15 -0.04 3.68 3.75 1sxpA1 PRO 224 HD3 0.00 0.24 0.03 -0.04 3.65 3.88 1sxpA1 LYS 225 H -0.34 -0.02 -0.88 -0.55 8.42 6.63 1sxpA1 LYS 225 HA -0.26 0.17 0.64 -0.75 4.32 4.12 1sxpA1 LYS 225 HB2 -0.87 -0.09 -0.03 -0.04 1.87 0.84 1sxpA1 LYS 225 HB3 -1.04 -0.00 -0.05 -0.04 1.79 0.65 1sxpA1 LYS 225 HG2 -0.19 0.06 0.03 -0.04 1.46 1.31 1sxpA1 LYS 225 HG3 -0.19 -0.00 -0.08 -0.04 1.46 1.14 1sxpA1 LYS 225 HD2 -0.12 -0.05 -0.02 -0.04 1.69 1.46 1sxpA1 LYS 225 HD3 -0.12 -0.02 -0.02 -0.04 1.68 1.48 1sxpA1 LYS 225 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.90 1sxpA1 LYS 225 HE3 -0.05 0.03 -0.00 -0.04 2.99 2.92 1sxpA1 TYR 226 H -0.22 0.38 -0.27 -0.55 8.29 7.63 1sxpA1 TYR 226 HA 0.04 0.17 0.67 -0.75 4.56 4.69 1sxpA1 TYR 226 HB2 0.07 0.02 0.09 -0.04 3.06 3.19 1sxpA1 TYR 226 HB3 0.03 0.02 0.03 -0.04 2.98 3.02 1sxpA1 TYR 226 HD2 0.05 0.12 -0.11 -0.04 7.15 7.17 1sxpA1 TYR 226 HE2 0.03 -0.03 -0.06 -0.04 6.85 6.75 1sxpA1 PRO 227 HA 0.03 0.10 0.49 -0.51 4.44 4.55 1sxpA1 PRO 227 HB2 -0.04 0.02 -0.08 -0.04 2.28 2.14 1sxpA1 PRO 227 HB3 -0.04 0.04 0.01 -0.04 2.02 1.99 1sxpA1 PRO 227 HG2 0.04 -0.00 -0.00 -0.04 2.03 2.02 1sxpA1 PRO 227 HG3 -0.01 0.04 -0.03 -0.04 2.03 1.99 1sxpA1 PRO 227 HD2 0.05 0.11 -0.02 -0.04 3.68 3.78 1sxpA1 PRO 227 HD3 -0.02 0.19 -0.37 -0.04 3.65 3.40 1sxpA1 TRP 228 H -0.35 0.28 0.16 -0.55 7.97 7.50 1sxpA1 TRP 228 HA 0.04 0.13 0.69 -0.75 4.62 4.73 1sxpA1 TRP 228 HB2 0.24 -0.10 -0.17 -0.04 3.23 3.16 1sxpA1 TRP 228 HB3 -0.09 0.10 -0.21 -0.04 3.23 2.99 1sxpA1 TRP 228 HD1 -0.11 0.22 -0.09 -0.04 7.22 7.19 1sxpA1 TRP 228 HE1 0.02 0.15 -0.11 -0.04 10.20 10.22 1sxpA1 TRP 228 HE3 0.23 -0.09 -0.59 -0.04 7.59 7.10 1sxpA1 TRP 228 HZ2 0.06 0.16 0.05 -0.04 7.44 7.67 1sxpA1 TRP 228 HZ3 0.08 -0.04 -0.05 -0.04 7.13 7.08 1sxpA1 TRP 228 HH2 0.03 -0.09 -0.08 -0.04 7.19 7.01 1sxpA1 THR 229 H 0.29 0.05 0.08 -0.55 8.28 8.15 1sxpA1 THR 229 HA -0.05 0.23 0.90 -0.75 4.39 4.72 1sxpA1 THR 229 HB 0.10 -0.10 0.18 -0.04 4.32 4.45 1sxpA1 THR 229 HG23 0.03 0.01 -0.08 -0.04 1.22 1.14 1sxpA1 LYS 230 H 0.22 0.04 0.18 -0.55 8.42 8.30 1sxpA1 LYS 230 HA 0.21 0.24 1.01 -0.75 4.32 5.03 1sxpA1 LYS 230 HB2 0.09 -0.13 0.21 -0.04 1.87 2.00 1sxpA1 LYS 230 HB3 0.06 0.13 0.03 -0.04 1.79 1.97 1sxpA1 LYS 230 HG2 0.07 -0.06 -0.07 -0.04 1.46 1.36 1sxpA1 LYS 230 HG3 0.05 0.03 0.00 -0.04 1.46 1.50 1sxpA1 LYS 230 HD2 0.10 0.15 -0.12 -0.04 1.69 1.77 1sxpA1 LYS 230 HD3 0.05 -0.00 -0.04 -0.04 1.68 1.65 1sxpA1 LYS 230 HE2 0.08 0.07 0.09 -0.04 2.99 3.18 1sxpA1 LYS 230 HE3 0.07 0.01 0.05 -0.04 2.99 3.08 1sxpA1 ALA 231 H 0.26 0.19 0.14 -0.55 8.40 8.44 1sxpA1 ALA 231 HA -0.73 0.07 0.64 -0.75 4.34 3.57 1sxpA1 ALA 231 HB3 -0.35 0.01 0.05 -0.04 1.41 1.07 1sxpA1 PRO 232 HA -0.19 0.07 0.49 -0.51 4.44 4.30 1sxpA1 PRO 232 HB2 -0.28 -0.00 -0.14 -0.04 2.28 1.81 1sxpA1 PRO 232 HB3 -0.31 0.16 0.10 -0.04 2.02 1.93 1sxpA1 PRO 232 HG2 -0.74 -0.05 -0.25 -0.04 2.03 0.95 1sxpA1 PRO 232 HG3 -0.61 0.02 -0.11 -0.04 2.03 1.29 1sxpA1 PRO 232 HD2 -1.98 -0.01 0.10 -0.04 3.68 1.75 1sxpA1 PRO 232 HD3 -1.60 0.33 0.11 -0.04 3.65 2.45 1sxpA1 VAL 233 H -0.11 0.58 0.26 -0.55 8.24 8.42 1sxpA1 VAL 233 HA 0.07 0.13 0.85 -0.75 4.13 4.42 1sxpA1 VAL 233 HB -0.01 0.02 0.22 -0.04 2.12 2.31 1sxpA1 VAL 233 HG13 0.04 -0.01 -0.11 -0.04 0.97 0.85 1sxpA1 VAL 233 HG23 -0.01 0.01 0.02 -0.04 0.95 0.93 1sxpA1 PHE 234 H 0.33 0.17 0.16 -0.55 8.34 8.44 1sxpA1 PHE 234 HA 0.10 0.26 0.98 -0.75 4.62 5.20 1sxpA1 PHE 234 HB2 -0.04 -0.07 0.19 -0.04 3.15 3.18 1sxpA1 PHE 234 HB3 -0.01 0.05 0.11 -0.04 3.06 3.17 1sxpA1 PHE 234 HD2 -0.20 0.15 -0.26 -0.04 7.28 6.93 1sxpA1 PHE 234 HE2 -0.66 -0.01 -0.26 -0.04 7.38 6.41 1sxpA1 PHE 234 HZ -0.73 0.01 -0.20 -0.04 7.32 6.36 1sxpA1 THR 235 H 0.18 0.56 0.21 -0.55 8.28 8.68 1sxpA1 THR 235 HA 0.11 0.19 0.88 -0.75 4.39 4.81 1sxpA1 THR 235 HB 0.08 0.03 0.12 -0.04 4.32 4.51 1sxpA1 THR 235 HG23 0.05 0.00 -0.13 -0.04 1.22 1.10 1sxpA1 GLY 236 H 0.24 0.11 0.02 -0.55 8.43 8.25 1sxpA1 GLY 236 HA2 0.18 0.20 0.51 -0.51 4.01 4.39 1sxpA1 GLY 236 HA3 0.13 0.02 0.45 -0.51 4.01 4.11 1sxpA1 LYS 237 H 0.11 0.07 0.22 -0.55 8.42 8.26 1sxpA1 LYS 237 HA 0.18 -0.07 0.56 -0.75 4.32 4.23 1sxpA1 LYS 237 HB2 0.09 -0.00 0.12 -0.04 1.87 2.04 1sxpA1 LYS 237 HB3 0.09 0.14 0.04 -0.04 1.79 2.01 1sxpA1 LYS 237 HG2 0.10 -0.06 -0.00 -0.04 1.46 1.46 1sxpA1 LYS 237 HG3 0.10 -0.01 -0.13 -0.04 1.46 1.38 1sxpA1 LYS 237 HD2 0.07 0.02 0.00 -0.04 1.69 1.73 1sxpA1 LYS 237 HD3 0.07 0.06 0.00 -0.04 1.68 1.77 1sxpA1 LYS 237 HE2 0.07 -0.03 -0.00 -0.04 2.99 2.99 1sxpA1 LYS 237 HE3 0.07 -0.04 -0.02 -0.04 2.99 2.96 1sxpA1 ILE 238 H 0.15 0.15 0.22 -0.55 8.25 8.22 1sxpA1 ILE 238 HA 0.04 0.20 0.70 -0.75 4.18 4.37 1sxpA1 ILE 238 HB -0.04 0.01 0.12 -0.04 1.89 1.93 1sxpA1 ILE 238 HG12 0.32 -0.11 -0.03 -0.04 1.49 1.64 1sxpA1 ILE 238 HG13 0.10 0.29 -0.26 -0.04 1.21 1.30 1sxpA1 ILE 238 HG23 -0.04 0.02 -0.18 -0.04 0.93 0.69 1sxpA1 ILE 238 HD13 -0.24 -0.03 -0.15 -0.04 0.88 0.43 1sxpA1 PRO 239 HA 0.04 0.12 0.38 -0.51 4.44 4.47 1sxpA1 PRO 239 HB2 0.01 -0.13 -0.03 -0.04 2.28 2.08 1sxpA1 PRO 239 HB3 0.02 0.04 0.10 -0.04 2.02 2.14 1sxpA1 PRO 239 HG2 -0.01 0.10 0.04 -0.04 2.03 2.11 1sxpA1 PRO 239 HG3 0.01 0.09 0.05 -0.04 2.03 2.14 1sxpA1 PRO 239 HD2 -0.03 0.10 0.13 -0.04 3.68 3.84 1sxpA1 PRO 239 HD3 -0.00 0.20 0.16 -0.04 3.65 3.97 1sxpA1 MET 240 H 0.06 0.18 0.10 -0.55 8.47 8.27 1sxpA1 MET 240 HA 0.09 0.23 0.86 -0.75 4.52 4.95 1sxpA1 MET 240 HB2 0.11 0.09 0.07 -0.04 2.15 2.38 1sxpA1 MET 240 HB3 0.12 -0.02 0.12 -0.04 2.03 2.20 1sxpA1 MET 240 HG2 0.08 -0.06 -0.06 -0.04 2.63 2.56 1sxpA1 MET 240 HG3 0.08 0.01 -0.17 -0.04 2.56 2.43 1sxpA1 MET 240 HE3 0.06 -0.01 0.03 -0.04 2.10 2.13 1sxpA1 ASN 241 H 0.05 0.07 -0.28 -0.55 8.53 7.82 1sxpA1 ASN 241 HA 0.07 0.08 0.44 -0.75 4.76 4.59 1sxpA1 ASN 241 HB2 0.09 0.04 0.17 -0.04 2.88 3.14 1sxpA1 ASN 241 HB3 0.18 0.13 -0.21 -0.04 2.79 2.85 1sxpA1 ASN 241 HD21 -0.03 0.04 -0.01 -0.04 7.03 6.99 1sxpA1 ASN 241 HD22 0.04 0.04 0.05 -0.04 7.74 7.82 1sxpA1 MET 242 H 0.02 0.19 -0.10 -0.55 8.47 8.04 1sxpA1 MET 242 HA -0.04 0.25 0.71 -0.75 4.52 4.69 1sxpA1 MET 242 HB2 -0.02 -0.09 -0.06 -0.04 2.15 1.94 1sxpA1 MET 242 HB3 -0.06 0.05 0.13 -0.04 2.03 2.10 1sxpA1 MET 242 HG2 -0.05 0.05 0.07 -0.04 2.63 2.67 1sxpA1 MET 242 HG3 -0.03 0.08 -0.15 -0.04 2.56 2.42 1sxpA1 MET 242 HE3 -0.05 0.01 -0.01 -0.04 2.10 2.00 1sxpA1 VAL 243 H 0.01 0.13 -0.07 -0.55 8.24 7.76 1sxpA1 VAL 243 HA -0.03 0.12 0.37 -0.75 4.13 3.84 1sxpA1 VAL 243 HB 0.03 0.02 -0.00 -0.04 2.12 2.13 1sxpA1 VAL 243 HG13 0.11 0.03 -0.18 -0.04 0.97 0.89 1sxpA1 VAL 243 HG23 0.12 -0.01 -0.06 -0.04 0.95 0.96 1sxpA1 SER 244 H -0.03 0.09 -0.19 -0.55 8.46 7.78 1sxpA1 SER 244 HA -0.03 0.21 0.41 -0.75 4.49 4.33 1sxpA1 SER 244 HB2 -0.08 -0.06 -0.02 -0.04 3.95 3.76 1sxpA1 SER 244 HB3 -0.07 0.11 -0.13 -0.04 3.93 3.80 1sxpA1 GLU 245 H -0.07 -0.04 -0.39 -0.55 8.60 7.56 1sxpA1 GLU 245 HA -0.08 0.11 0.35 -0.75 4.29 3.92 1sxpA1 GLU 245 HB2 -0.07 -0.02 0.07 -0.04 2.09 2.02 1sxpA1 GLU 245 HB3 -0.08 0.08 0.09 -0.04 1.99 2.04 1sxpA1 GLU 245 HG2 -0.06 -0.03 -0.01 -0.04 2.34 2.19 1sxpA1 GLU 245 HG3 -0.08 0.04 -0.11 -0.04 2.34 2.15 1sxpA1 LYS 246 H -0.13 0.34 -0.34 -0.55 8.42 7.74 1sxpA1 LYS 246 HA -0.19 0.08 0.42 -0.75 4.32 3.87 1sxpA1 LYS 246 HB2 -0.33 -0.01 0.04 -0.04 1.87 1.53 1sxpA1 LYS 246 HB3 -0.37 0.02 0.18 -0.04 1.79 1.58 1sxpA1 LYS 246 HG2 -1.69 -0.08 -0.09 -0.04 1.46 -0.45 1sxpA1 LYS 246 HG3 -0.69 -0.00 -0.32 -0.04 1.46 0.42 1sxpA1 LYS 246 HD2 -0.29 0.04 -0.00 -0.04 1.69 1.40 1sxpA1 LYS 246 HD3 -0.35 -0.01 -0.03 -0.04 1.68 1.25 1sxpA1 LYS 246 HE2 -0.57 -0.02 -0.09 -0.04 2.99 2.27 1sxpA1 LYS 246 HE3 -0.37 -0.04 -0.11 -0.04 2.99 2.43 1sxpA1 ASN 247 H -0.11 0.77 0.05 -0.55 8.53 8.69 1sxpA1 ASN 247 HA -0.06 -0.05 0.27 -0.75 4.76 4.16 1sxpA1 ASN 247 HB2 -0.03 0.10 0.12 -0.04 2.88 3.03 1sxpA1 ASN 247 HB3 -0.03 -0.00 -0.10 -0.04 2.79 2.62 1sxpA1 ASN 247 HD21 0.04 -0.15 -0.17 -0.04 7.03 6.70 1sxpA1 ASN 247 HD22 -0.00 0.09 -0.32 -0.04 7.74 7.47 1sxpA1 SER 248 H -0.06 0.44 -0.42 -0.55 8.46 7.87 1sxpA1 SER 248 HA -0.03 -0.04 0.17 -0.75 4.49 3.84 1sxpA1 SER 248 HB2 -0.05 0.19 -0.00 -0.04 3.95 4.05 1sxpA1 SER 248 HB3 -0.03 0.05 0.06 -0.04 3.93 3.96 1sxpA1 GLN 249 H -0.08 0.43 -0.78 -0.55 8.47 7.49 1sxpA1 GLN 249 HA -0.05 0.12 0.42 -0.75 4.36 4.09 1sxpA1 GLN 249 HB2 -0.09 0.03 0.05 -0.04 2.15 2.10 1sxpA1 GLN 249 HB3 -0.06 -0.13 -0.01 -0.04 2.02 1.78 1sxpA1 GLN 249 HG2 -0.07 -0.01 -0.00 -0.04 2.40 2.28 1sxpA1 GLN 249 HG3 -0.11 0.20 0.14 -0.04 2.39 2.58 1sxpA1 GLN 249 HE21 -0.06 -0.06 -0.02 -0.04 6.97 6.79 1sxpA1 GLN 249 HE22 -0.06 0.03 -0.01 -0.04 7.69 7.61 1sxpA1 ALA 250 H -0.05 0.40 -0.16 -0.55 8.40 8.04 1sxpA1 ALA 250 HA -0.04 0.14 0.66 -0.75 4.34 4.34 1sxpA1 ALA 250 HB3 -0.04 -0.04 -0.36 -0.04 1.41 0.93 1sxpA1 ILE 251 H -0.05 0.24 0.14 -0.55 8.25 8.03 1sxpA1 ILE 251 HA -0.05 0.15 0.65 -0.75 4.18 4.18 1sxpA1 ILE 251 HB -0.06 0.12 0.26 -0.04 1.89 2.17 1sxpA1 ILE 251 HG12 -0.05 0.01 0.04 -0.04 1.49 1.46 1sxpA1 ILE 251 HG13 -0.05 0.17 0.15 -0.04 1.21 1.43 1sxpA1 ILE 251 HG23 -0.07 -0.02 -0.03 -0.04 0.93 0.77 1sxpA1 ILE 251 HD13 -0.07 -0.02 0.01 -0.04 0.88 0.76 1sxpA1 ALA 252 H -0.05 0.24 0.05 -0.55 8.40 8.09 1sxpA1 ALA 252 HA -0.07 0.14 0.77 -0.75 4.34 4.42 1sxpA1 ALA 252 HB3 -0.08 0.01 -0.02 -0.04 1.41 1.28 1sxpA1 ALA 253 H -0.06 0.45 -0.10 -0.55 8.40 8.14 1sxpA1 ALA 253 HA -0.03 0.14 0.89 -0.75 4.34 4.58 1sxpA1 ALA 253 HB3 -0.05 -0.01 -0.08 -0.04 1.41 1.24 1sxpA1 LEU 254 H -0.01 0.50 0.37 -0.55 8.37 8.68 1sxpA1 LEU 254 HA -0.12 0.34 1.08 -0.75 4.35 4.91 1sxpA1 LEU 254 HB2 -0.06 0.03 -0.07 -0.04 1.64 1.50 1sxpA1 LEU 254 HB3 0.06 -0.03 0.04 -0.04 1.64 1.67 1sxpA1 LEU 254 HG -0.26 -0.13 -0.34 -0.04 1.64 0.88 1sxpA1 LEU 254 HD13 -0.32 0.04 -0.16 -0.04 0.93 0.45 1sxpA1 LEU 254 HD23 -0.22 -0.00 -0.19 -0.04 0.89 0.44 1sxpA1 ILE 255 H -0.20 0.49 0.21 -0.55 8.25 8.21 1sxpA1 ILE 255 HA -0.18 0.12 0.86 -0.75 4.18 4.23 1sxpA1 ILE 255 HB -0.31 -0.06 0.25 -0.04 1.89 1.73 1sxpA1 ILE 255 HG12 -0.19 0.14 -0.33 -0.04 1.49 1.07 1sxpA1 ILE 255 HG13 -0.25 -0.01 -0.14 -0.04 1.21 0.77 1sxpA1 ILE 255 HG23 -0.76 -0.03 -0.08 -0.04 0.93 0.02 1sxpA1 ILE 255 HD13 -0.23 0.01 -0.20 -0.04 0.88 0.42 1sxpA1 ILE 256 H 0.06 0.21 0.06 -0.55 8.25 8.03 1sxpA1 ILE 256 HA -0.24 0.09 0.90 -0.75 4.18 4.17 1sxpA1 ILE 256 HB -0.04 -0.05 0.01 -0.04 1.89 1.77 1sxpA1 ILE 256 HG12 0.14 -0.03 0.03 -0.04 1.49 1.59 1sxpA1 ILE 256 HG13 0.05 0.20 -0.28 -0.04 1.21 1.14 1sxpA1 ILE 256 HG23 -0.35 0.03 -0.18 -0.04 0.93 0.38 1sxpA1 ILE 256 HD13 -0.08 -0.01 -0.10 -0.04 0.88 0.65 1sxpA1 GLY 257 H 0.06 0.07 0.15 -0.55 8.43 8.17 1sxpA1 GLY 257 HA2 0.28 0.02 0.33 -0.51 4.01 4.13 1sxpA1 GLY 257 HA3 0.15 -0.00 0.30 -0.51 4.01 3.95 1sxpA1 ASP 258 H 0.18 0.18 0.08 -0.55 8.40 8.29 1sxpA1 ASP 258 HA 0.01 0.08 0.52 -0.75 4.63 4.48 1sxpA1 ASP 258 HB2 0.00 0.31 -0.01 -0.04 2.71 2.98 1sxpA1 ASP 258 HB3 0.00 -0.07 0.09 -0.04 2.70 2.68 1sxpA1 LYS 259 H -0.02 0.19 0.11 -0.55 8.42 8.14 1sxpA1 LYS 259 HA 0.01 0.11 0.31 -0.75 4.32 4.00 1sxpA1 LYS 259 HB2 -0.04 -0.03 0.06 -0.04 1.87 1.82 1sxpA1 LYS 259 HB3 -0.01 0.12 0.07 -0.04 1.79 1.93 1sxpA1 LYS 259 HG2 0.01 0.07 0.06 -0.04 1.46 1.56 1sxpA1 LYS 259 HG3 -0.00 -0.10 0.09 -0.04 1.46 1.40 1sxpA1 LYS 259 HD2 -0.01 0.08 0.02 -0.04 1.69 1.75 1sxpA1 LYS 259 HD3 0.01 0.04 0.03 -0.04 1.68 1.72 1sxpA1 LYS 259 HE2 -0.01 0.03 0.04 -0.04 2.99 3.02 1sxpA1 LYS 259 HE3 -0.01 -0.09 0.06 -0.04 2.99 2.90 1sxpA1 ASN 260 H -0.19 -0.09 -0.57 -0.55 8.53 7.13 1sxpA1 ASN 260 HA -0.06 0.23 0.64 -0.75 4.76 4.81 1sxpA1 ASN 260 HB2 -0.70 -0.06 0.05 -0.04 2.88 2.13 1sxpA1 ASN 260 HB3 -0.28 -0.05 -0.01 -0.04 2.79 2.41 1sxpA1 ASN 260 HD21 -0.12 0.06 -0.05 -0.04 7.03 6.88 1sxpA1 ASN 260 HD22 -0.25 -0.03 -0.03 -0.04 7.74 7.39 1sxpA1 TYR 261 H -0.15 0.07 0.07 -0.55 8.29 7.72 1sxpA1 TYR 261 HA 0.11 0.07 0.77 -0.75 4.56 4.76 1sxpA1 TYR 261 HB2 0.23 -0.01 0.14 -0.04 3.06 3.39 1sxpA1 TYR 261 HB3 0.10 0.19 0.12 -0.04 2.98 3.34 1sxpA1 TYR 261 HD2 -0.01 0.07 -0.17 -0.04 7.15 7.00 1sxpA1 TYR 261 HE2 -0.16 -0.05 0.00 -0.04 6.85 6.61 1sxpA1 ASN 262 H 0.11 0.34 0.12 -0.55 8.53 8.55 1sxpA1 ASN 262 HA -0.13 0.09 0.53 -0.75 4.76 4.50 1sxpA1 ASN 262 HB2 0.04 0.03 -0.03 -0.04 2.88 2.88 1sxpA1 ASN 262 HB3 0.03 0.13 -0.06 -0.04 2.79 2.85 1sxpA1 ASN 262 HD21 0.12 -0.20 -0.23 -0.04 7.03 6.68 1sxpA1 ASN 262 HD22 0.07 0.15 -0.14 -0.04 7.74 7.78 1sxpA1 ASP 263 H -0.20 0.67 0.33 -0.55 8.40 8.66 1sxpA1 ASP 263 HA -0.10 -0.08 0.39 -0.75 4.63 4.09 1sxpA1 ASP 263 HB2 -0.02 0.19 -0.08 -0.04 2.71 2.76 1sxpA1 ASP 263 HB3 -0.04 -0.01 0.26 -0.04 2.70 2.87 1sxpA1 ASN 264 H -0.08 0.33 -0.07 -0.55 8.53 8.17 1sxpA1 ASN 264 HA -0.07 0.02 0.87 -0.75 4.76 4.83 1sxpA1 ASN 264 HB2 0.11 0.16 -0.24 -0.04 2.88 2.87 1sxpA1 ASN 264 HB3 0.36 0.05 0.14 -0.04 2.79 3.29 1sxpA1 ASN 264 HD21 0.40 -0.05 -0.01 -0.04 7.03 7.33 1sxpA1 ASN 264 HD22 0.39 0.19 0.03 -0.04 7.74 8.31 1sxpA1 PHE 265 H 0.31 0.42 0.28 -0.55 8.34 8.79 1sxpA1 PHE 265 HA -0.00 0.25 0.89 -0.75 4.62 5.01 1sxpA1 PHE 265 HB2 -0.11 -0.09 0.10 -0.04 3.15 3.01 1sxpA1 PHE 265 HB3 -0.22 0.06 -0.18 -0.04 3.06 2.67 1sxpA1 PHE 265 HD2 0.01 0.09 -0.05 -0.04 7.28 7.29 1sxpA1 PHE 265 HE2 -0.03 0.12 -0.11 -0.04 7.38 7.32 1sxpA1 PHE 265 HZ -0.22 0.08 -0.14 -0.04 7.32 7.00 1sxpA1 ILE 266 H 0.07 0.31 0.15 -0.55 8.25 8.23 1sxpA1 ILE 266 HA 0.06 0.08 0.68 -0.75 4.18 4.25 1sxpA1 ILE 266 HB 0.15 0.00 0.10 -0.04 1.89 2.11 1sxpA1 ILE 266 HG12 0.02 0.04 -0.07 -0.04 1.49 1.44 1sxpA1 ILE 266 HG13 0.06 0.09 -0.06 -0.04 1.21 1.26 1sxpA1 ILE 266 HG23 -0.09 0.02 -0.11 -0.04 0.93 0.71 1sxpA1 ILE 266 HD13 -0.06 0.00 -0.13 -0.04 0.88 0.65 1sxpA1 THR 267 H 0.14 0.10 0.10 -0.55 8.28 8.07 1sxpA1 THR 267 HA 0.00 0.30 0.87 -0.75 4.39 4.81 1sxpA1 THR 267 HB -0.07 -0.07 0.15 -0.04 4.32 4.30 1sxpA1 THR 267 HG23 -0.29 0.06 -0.09 -0.04 1.22 0.87 1sxpA1 LEU 268 H 0.01 0.20 0.17 -0.55 8.37 8.20 1sxpA1 LEU 268 HA 0.07 0.20 0.40 -0.75 4.35 4.26 1sxpA1 LEU 268 HB2 0.02 -0.02 0.18 -0.04 1.64 1.79 1sxpA1 LEU 268 HB3 0.01 0.01 -0.03 -0.04 1.64 1.59 1sxpA1 LEU 268 HG 0.01 0.02 0.02 -0.04 1.64 1.65 1sxpA1 LEU 268 HD13 -0.12 0.01 0.01 -0.04 0.93 0.79 1sxpA1 LEU 268 HD23 -0.41 0.03 0.09 -0.04 0.89 0.56 1sxpA1 ARG 269 H -0.03 0.04 -0.23 -0.55 8.46 7.69 1sxpA1 ARG 269 HA -0.05 0.06 0.26 -0.75 4.34 3.85 1sxpA1 ARG 269 HB2 -0.10 0.01 0.06 -0.04 1.90 1.83 1sxpA1 ARG 269 HB3 -0.12 -0.08 0.03 -0.04 1.80 1.58 1sxpA1 ARG 269 HG2 -0.23 0.05 -0.02 -0.04 1.67 1.43 1sxpA1 ARG 269 HG3 -0.19 0.05 -0.37 -0.04 1.67 1.12 1sxpA1 ARG 269 HD2 -0.20 0.09 -0.04 -0.04 3.22 3.03 1sxpA1 ARG 269 HD3 -0.10 -0.07 -0.01 -0.04 3.22 3.00 1sxpA1 VAL 270 H -0.13 0.06 -0.27 -0.55 8.24 7.35 1sxpA1 VAL 270 HA -0.24 0.07 0.31 -0.75 4.13 3.51 1sxpA1 VAL 270 HB -0.52 0.14 0.07 -0.04 2.12 1.77 1sxpA1 VAL 270 HG13 -0.56 0.03 -0.13 -0.04 0.97 0.27 1sxpA1 VAL 270 HG23 -0.05 -0.04 0.06 -0.04 0.95 0.88 1sxpA1 TRP 271 H -0.18 0.27 -0.23 -0.55 7.97 7.28 1sxpA1 TRP 271 HA -0.08 0.08 0.35 -0.75 4.62 4.22 1sxpA1 TRP 271 HB2 -0.16 0.08 0.05 -0.04 3.23 3.16 1sxpA1 TRP 271 HB3 -0.17 0.02 -0.03 -0.04 3.23 3.01 1sxpA1 TRP 271 HD1 -0.16 0.01 -0.22 -0.04 7.22 6.81 1sxpA1 TRP 271 HE1 -0.10 -0.05 -0.21 -0.04 10.20 9.80 1sxpA1 TRP 271 HE3 -0.16 0.01 -0.03 -0.04 7.59 7.37 1sxpA1 TRP 271 HZ2 -0.08 0.00 -0.08 -0.04 7.44 7.24 1sxpA1 TRP 271 HZ3 -0.15 0.04 -0.06 -0.04 7.13 6.92 1sxpA1 TRP 271 HH2 -0.10 0.08 -0.07 -0.04 7.19 7.05 1sxpA1 GLU 272 H 0.06 0.41 -0.19 -0.55 8.60 8.34 1sxpA1 GLU 272 HA 0.08 0.11 0.48 -0.75 4.29 4.20 1sxpA1 GLU 272 HB2 0.01 0.04 0.02 -0.04 2.09 2.11 1sxpA1 GLU 272 HB3 0.01 -0.15 -0.08 -0.04 1.99 1.73 1sxpA1 GLU 272 HG2 0.02 0.04 -0.06 -0.04 2.34 2.29 1sxpA1 GLU 272 HG3 0.03 0.13 -0.08 -0.04 2.34 2.37 1sxpA1 THR 273 H -0.03 0.51 -0.23 -0.55 8.28 7.98 1sxpA1 THR 273 HA -0.02 0.04 0.51 -0.75 4.39 4.18 1sxpA1 THR 273 HB -0.11 0.12 0.07 -0.04 4.32 4.36 1sxpA1 THR 273 HG23 -0.07 0.00 -0.25 -0.04 1.22 0.86 1sxpA1 MET 274 H -0.03 0.58 0.07 -0.55 8.47 8.55 1sxpA1 MET 274 HA 0.02 0.06 0.40 -0.75 4.52 4.24 1sxpA1 MET 274 HB2 -0.17 -0.03 0.06 -0.04 2.15 1.97 1sxpA1 MET 274 HB3 0.06 -0.01 0.02 -0.04 2.03 2.07 1sxpA1 MET 274 HG2 0.13 0.04 -0.05 -0.04 2.63 2.71 1sxpA1 MET 274 HG3 -0.01 -0.03 0.08 -0.04 2.56 2.55 1sxpA1 MET 274 HE3 0.20 0.03 -0.06 -0.04 2.10 2.23 1sxpA1 ALA 275 H 0.12 0.05 -0.80 -0.55 8.40 7.22 1sxpA1 ALA 275 HA 0.16 0.15 0.67 -0.75 4.34 4.55 1sxpA1 ALA 275 HB3 0.17 -0.02 0.02 -0.04 1.41 1.54 1sxpA1 SER 276 H 0.08 0.28 -0.38 -0.55 8.46 7.89 1sxpA1 SER 276 HA -0.00 0.04 0.56 -0.75 4.49 4.33 1sxpA1 SER 276 HB2 -0.01 -0.10 0.10 -0.04 3.95 3.89 1sxpA1 SER 276 HB3 -0.00 0.00 0.19 -0.04 3.93 4.08 1sxpA1 ASP 277 H 0.01 0.09 0.08 -0.55 8.40 8.04 1sxpA1 ASP 277 HA 0.12 0.16 0.43 -0.75 4.63 4.59 1sxpA1 ASP 277 HB2 0.01 0.08 -0.20 -0.04 2.71 2.56 1sxpA1 ASP 277 HB3 -0.01 0.06 0.05 -0.04 2.70 2.77 1sxpA1 ALA 278 H 0.00 -0.12 -0.63 -0.55 8.40 7.12 1sxpA1 ALA 278 HA -0.04 0.31 0.48 -0.75 4.34 4.34 1sxpA1 ALA 278 HB3 -0.03 -0.01 -0.43 -0.04 1.41 0.89 1sxpA1 VAL 279 H -0.07 0.75 0.25 -0.55 8.24 8.62 1sxpA1 VAL 279 HA -0.05 0.06 0.47 -0.75 4.13 3.86 1sxpA1 VAL 279 HB -0.13 0.04 0.19 -0.04 2.12 2.18 1sxpA1 VAL 279 HG13 -0.31 -0.02 -0.23 -0.04 0.97 0.36 1sxpA1 VAL 279 HG23 -0.12 0.01 0.06 -0.04 0.95 0.86 1sxpA1 MET 280 H 0.04 0.17 0.13 -0.55 8.47 8.26 1sxpA1 MET 280 HA -0.06 0.12 0.60 -0.75 4.52 4.42 1sxpA1 MET 280 HB2 -0.04 0.08 -0.15 -0.04 2.15 2.01 1sxpA1 MET 280 HB3 0.03 -0.02 0.10 -0.04 2.03 2.10 1sxpA1 MET 280 HG2 -0.12 -0.02 -0.43 -0.04 2.63 2.01 1sxpA1 MET 280 HG3 -0.13 -0.01 -0.21 -0.04 2.56 2.17 1sxpA1 MET 280 HE3 -0.20 0.00 -0.08 -0.04 2.10 1.79 1sxpA1 LEU 281 H -0.11 0.68 0.38 -0.55 8.37 8.77 1sxpA1 LEU 281 HA -0.13 0.40 0.92 -0.75 4.35 4.78 1sxpA1 LEU 281 HB2 -0.12 -0.07 0.03 -0.04 1.64 1.44 1sxpA1 LEU 281 HB3 -0.11 -0.06 -0.08 -0.04 1.64 1.35 1sxpA1 LEU 281 HG -0.12 0.10 -0.18 -0.04 1.64 1.40 1sxpA1 LEU 281 HD13 -0.08 -0.03 -0.16 -0.04 0.93 0.63 1sxpA1 LEU 281 HD23 -0.19 0.04 -0.18 -0.04 0.89 0.52 1sxpA1 ILE 282 H -0.23 0.82 0.42 -0.55 8.25 8.70 1sxpA1 ILE 282 HA -0.21 0.16 1.18 -0.75 4.18 4.55 1sxpA1 ILE 282 HB -0.59 0.01 -0.05 -0.04 1.89 1.21 1sxpA1 ILE 282 HG12 -0.23 -0.04 -0.23 -0.04 1.49 0.95 1sxpA1 ILE 282 HG13 -0.30 0.11 -0.50 -0.04 1.21 0.48 1sxpA1 ILE 282 HG23 0.06 0.03 -0.10 -0.04 0.93 0.88 1sxpA1 ILE 282 HD13 -0.42 -0.01 -0.13 -0.04 0.88 0.28 1sxpA1 ASP 283 H -0.15 0.60 0.32 -0.55 8.40 8.62 1sxpA1 ASP 283 HA -0.05 0.15 0.53 -0.75 4.63 4.51 1sxpA1 ASP 283 HB2 -0.25 0.11 0.31 -0.04 2.71 2.84 1sxpA1 ASP 283 HB3 0.05 -0.10 0.20 -0.04 2.70 2.81 1sxpA1 GLU 284 H 0.20 0.62 0.42 -0.55 8.60 9.30 1sxpA1 GLU 284 HA 0.34 0.14 0.30 -0.75 4.29 4.32 1sxpA1 GLU 284 HB2 0.20 0.12 0.08 -0.04 2.09 2.45 1sxpA1 GLU 284 HB3 0.16 -0.07 0.13 -0.04 1.99 2.17 1sxpA1 GLU 284 HG2 0.08 -0.01 -0.04 -0.04 2.34 2.32 1sxpA1 GLU 284 HG3 0.08 -0.06 -0.08 -0.04 2.34 2.24 1sxpA1 GLU 285 H 0.18 0.03 -0.29 -0.55 8.60 7.97 1sxpA1 GLU 285 HA 0.10 0.16 0.43 -0.75 4.29 4.23 1sxpA1 GLU 285 HB2 0.15 -0.11 0.05 -0.04 2.09 2.14 1sxpA1 GLU 285 HB3 0.11 0.00 -0.04 -0.04 1.99 2.02 1sxpA1 GLU 285 HG2 0.08 0.08 -0.01 -0.04 2.34 2.45 1sxpA1 GLU 285 HG3 0.12 0.00 0.03 -0.04 2.34 2.45 1sxpA1 PHE 286 H 0.28 0.20 -0.22 -0.55 8.34 8.05 1sxpA1 PHE 286 HA 0.09 -0.10 0.39 -0.75 4.62 4.25 1sxpA1 PHE 286 HB2 0.05 -0.10 -0.08 -0.04 3.15 2.98 1sxpA1 PHE 286 HB3 0.06 0.22 0.01 -0.04 3.06 3.31 1sxpA1 PHE 286 HD2 0.07 -0.03 -0.11 -0.04 7.28 7.17 1sxpA1 PHE 286 HE2 0.11 -0.04 -0.02 -0.04 7.38 7.39 1sxpA1 PHE 286 HZ -0.02 -0.17 0.08 -0.04 7.32 7.17 1sxpA1 ASP 287 H 0.28 0.37 -0.47 -0.55 8.40 8.02 1sxpA1 ASP 287 HA -0.01 0.04 0.68 -0.75 4.63 4.58 1sxpA1 ASP 287 HB2 0.04 0.07 -0.14 -0.04 2.71 2.64 1sxpA1 ASP 287 HB3 0.38 0.08 0.03 -0.04 2.70 3.15 1sxpA1 THR 288 H 0.02 0.16 0.03 -0.55 8.28 7.93 1sxpA1 THR 288 HA -0.03 0.23 0.56 -0.75 4.39 4.40 1sxpA1 THR 288 HB -0.07 0.02 0.03 -0.04 4.32 4.27 1sxpA1 THR 288 HG23 0.02 0.04 0.05 -0.04 1.22 1.29 1sxpA1 LYS 289 H -0.05 0.06 -0.00 -0.55 8.42 7.88 1sxpA1 LYS 289 HA -0.12 0.11 0.30 -0.75 4.32 3.85 1sxpA1 LYS 289 HB2 -0.03 -0.06 -0.10 -0.04 1.87 1.64 1sxpA1 LYS 289 HB3 -0.04 0.09 0.05 -0.04 1.79 1.84 1sxpA1 LYS 289 HG2 -0.05 -0.12 0.09 -0.04 1.46 1.34 1sxpA1 LYS 289 HG3 -0.04 0.06 0.02 -0.04 1.46 1.45 1sxpA1 LYS 289 HD2 -0.05 0.05 0.01 -0.04 1.69 1.66 1sxpA1 LYS 289 HD3 -0.06 -0.01 -0.03 -0.04 1.68 1.53 1sxpA1 LYS 289 HE2 -0.03 -0.03 0.01 -0.04 2.99 2.89 1sxpA1 LYS 289 HE3 -0.03 0.03 0.01 -0.04 2.99 2.95 1sxpA1 HIS 290 H 0.03 0.04 -1.28 -0.55 8.41 6.65 1sxpA1 HIS 290 HA -0.14 -0.01 0.18 -0.75 4.63 3.91 1sxpA1 HIS 290 HB2 -0.16 0.14 -0.22 -0.04 3.26 2.98 1sxpA1 HIS 290 HB3 -0.16 0.05 0.17 -0.04 3.20 3.22 1sxpA1 HIS 290 HD2 -0.75 0.26 0.13 -0.04 6.97 6.56 1sxpA1 HIS 290 HE1 -0.22 -0.08 0.00 -0.04 7.75 7.41 1sxpA1 ARG 291 H 0.07 -0.07 -0.19 -0.55 8.46 7.71 1sxpA1 ARG 291 HA 0.02 0.22 0.38 -0.75 4.34 4.21 1sxpA1 ARG 291 HB2 0.00 -0.13 -0.03 -0.04 1.90 1.70 1sxpA1 ARG 291 HB3 0.00 0.07 -0.12 -0.04 1.80 1.72 1sxpA1 ARG 291 HG2 -0.01 0.11 -0.13 -0.04 1.67 1.59 1sxpA1 ARG 291 HG3 -0.01 -0.14 -0.20 -0.04 1.67 1.28 1sxpA1 ARG 291 HD2 -0.05 0.06 -0.09 -0.04 3.22 3.10 1sxpA1 ARG 291 HD3 -0.06 0.02 -0.09 -0.04 3.22 3.05 1sxpA1 ILE 292 H 0.07 -0.07 -0.09 -0.55 8.25 7.61 1sxpA1 ILE 292 HA -0.10 0.04 0.27 -0.75 4.18 3.64 1sxpA1 ILE 292 HB 0.03 -0.05 0.05 -0.04 1.89 1.87 1sxpA1 ILE 292 HG12 -0.09 0.01 -0.03 -0.04 1.49 1.34 1sxpA1 ILE 292 HG13 0.05 -0.11 0.02 -0.04 1.21 1.13 1sxpA1 ILE 292 HG23 -0.26 0.02 -0.17 -0.04 0.93 0.48 1sxpA1 ILE 292 HD13 0.17 0.00 -0.07 -0.04 0.88 0.94 1sxpA1 ILE 293 H 0.08 0.09 -0.14 -0.55 8.25 7.73 1sxpA1 ILE 293 HA -0.12 0.26 0.84 -0.75 4.18 4.39 1sxpA1 ILE 293 HB -0.31 -0.04 -0.05 -0.04 1.89 1.45 1sxpA1 ILE 293 HG12 -0.31 0.14 -0.22 -0.04 1.49 1.06 1sxpA1 ILE 293 HG13 -0.30 -0.17 -0.32 -0.04 1.21 0.38 1sxpA1 ILE 293 HG23 -0.57 0.01 -0.15 -0.04 0.93 0.17 1sxpA1 ILE 293 HD13 -0.75 0.02 -0.05 -0.04 0.88 0.05 1sxpA1 ASN 294 H -0.06 0.20 -0.01 -0.55 8.53 8.11 1sxpA1 ASN 294 HA 0.02 0.21 0.75 -0.75 4.76 5.00 1sxpA1 ASN 294 HB2 0.00 0.04 0.09 -0.04 2.88 2.96 1sxpA1 ASN 294 HB3 0.01 -0.03 0.24 -0.04 2.79 2.96 1sxpA1 ASN 294 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.99 1sxpA1 ASN 294 HD22 0.02 -0.05 0.01 -0.04 7.74 7.68 1sxpA1 ASP 295 H 0.03 0.37 -0.23 -0.55 8.40 8.02 1sxpA1 ASP 295 HA 0.08 0.04 0.47 -0.75 4.63 4.47 1sxpA1 ASP 295 HB2 0.05 0.27 -0.17 -0.04 2.71 2.82 1sxpA1 ASP 295 HB3 0.11 -0.04 -0.11 -0.04 2.70 2.62 1sxpA1 ALA 296 H 0.11 0.20 0.11 -0.55 8.40 8.27 1sxpA1 ALA 296 HA 0.12 0.09 0.40 -0.75 4.34 4.19 1sxpA1 ALA 296 HB3 0.12 0.02 0.09 -0.04 1.41 1.61 1sxpA1 ARG 297 H 0.16 0.05 -0.29 -0.55 8.46 7.82 1sxpA1 ARG 297 HA 0.04 0.08 0.35 -0.75 4.34 4.06 1sxpA1 ARG 297 HB2 0.09 -0.03 -0.00 -0.04 1.90 1.92 1sxpA1 ARG 297 HB3 -0.15 0.07 -0.06 -0.04 1.80 1.62 1sxpA1 ARG 297 HG2 -0.01 0.03 0.03 -0.04 1.67 1.68 1sxpA1 ARG 297 HG3 0.05 -0.08 0.02 -0.04 1.67 1.62 1sxpA1 ARG 297 HD2 -0.05 0.04 -0.02 -0.04 3.22 3.15 1sxpA1 ARG 297 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.17 1sxpA1 PHE 298 H 0.43 0.30 -0.32 -0.55 8.34 8.20 1sxpA1 PHE 298 HA -0.12 0.15 0.60 -0.75 4.62 4.49 1sxpA1 PHE 298 HB2 -0.27 0.04 0.04 -0.04 3.15 2.92 1sxpA1 PHE 298 HB3 -0.37 0.05 0.13 -0.04 3.06 2.82 1sxpA1 PHE 298 HD2 -0.10 0.12 0.01 -0.04 7.28 7.26 1sxpA1 PHE 298 HE2 -0.08 -0.02 -0.03 -0.04 7.38 7.22 1sxpA1 PHE 298 HZ -0.07 0.25 0.16 -0.04 7.32 7.61 1sxpA1 TYR 299 H 0.28 0.45 -0.19 -0.55 8.29 8.29 1sxpA1 TYR 299 HA 0.02 0.16 1.03 -0.75 4.56 5.01 1sxpA1 TYR 299 HB2 0.06 0.05 0.11 -0.04 3.06 3.24 1sxpA1 TYR 299 HB3 0.12 -0.06 0.05 -0.04 2.98 3.05 1sxpA1 TYR 299 HD2 -0.06 0.03 -0.08 -0.04 7.15 7.00 1sxpA1 TYR 299 HE2 -0.14 0.00 -0.03 -0.04 6.85 6.64 1sxpA1 VAL 300 H 0.14 0.59 0.36 -0.55 8.24 8.78 1sxpA1 VAL 300 HA 0.14 0.19 0.80 -0.75 4.13 4.50 1sxpA1 VAL 300 HB 0.20 -0.16 -0.06 -0.04 2.12 2.06 1sxpA1 VAL 300 HG13 0.03 0.05 -0.38 -0.04 0.97 0.63 1sxpA1 VAL 300 HG23 0.05 0.02 -0.32 -0.04 0.95 0.66 1sxpA1 ASN 301 H 0.16 0.03 0.20 -0.55 8.53 8.38 1sxpA1 ASN 301 HA 0.21 0.13 1.10 -0.75 4.76 5.44 1sxpA1 ASN 301 HB2 0.09 -0.04 0.16 -0.04 2.88 3.05 1sxpA1 ASN 301 HB3 0.08 0.03 0.01 -0.04 2.79 2.87 1sxpA1 ASN 301 HD21 0.07 0.07 -0.04 -0.04 7.03 7.09 1sxpA1 ASN 301 HD22 0.07 -0.01 0.00 -0.04 7.74 7.77 1sxpA1 ASN 302 H 0.11 -0.02 0.22 -0.55 8.53 8.29 1sxpA1 ASN 302 HA -0.50 0.25 0.65 -0.75 4.76 4.40 1sxpA1 ASN 302 HB2 -0.15 -0.01 0.23 -0.04 2.88 2.90 1sxpA1 ASN 302 HB3 -0.08 0.15 -0.11 -0.04 2.79 2.71 1sxpA1 ASN 302 HD21 0.02 0.10 0.04 -0.04 7.03 7.15 1sxpA1 ASN 302 HD22 0.04 -0.14 -0.02 -0.04 7.74 7.58 1sxpA1 ARG 303 H -0.24 0.25 0.18 -0.55 8.46 8.10 1sxpA1 ARG 303 HA -0.05 0.11 0.44 -0.75 4.34 4.09 1sxpA1 ARG 303 HB2 -0.11 0.35 0.30 -0.04 1.90 2.39 1sxpA1 ARG 303 HB3 -0.05 -0.10 0.14 -0.04 1.80 1.75 1sxpA1 ARG 303 HG2 0.01 -0.10 -0.01 -0.04 1.67 1.53 1sxpA1 ARG 303 HG3 0.01 -0.00 0.07 -0.04 1.67 1.71 1sxpA1 ARG 303 HD2 0.01 -0.14 0.06 -0.04 3.22 3.11 1sxpA1 ARG 303 HD3 0.04 0.38 0.07 -0.04 3.22 3.66 1sxpA1 ALA 304 H -0.02 -0.00 -0.27 -0.55 8.40 7.56 1sxpA1 ALA 304 HA 0.02 0.16 0.42 -0.75 4.34 4.18 1sxpA1 ALA 304 HB3 0.01 -0.00 0.07 -0.04 1.41 1.45 1sxpA1 GLU 305 H 0.05 -0.05 -0.01 -0.55 8.60 8.04 1sxpA1 GLU 305 HA 0.05 0.10 0.39 -0.75 4.29 4.07 1sxpA1 GLU 305 HB2 0.10 -0.35 0.29 -0.04 2.09 2.08 1sxpA1 GLU 305 HB3 0.11 0.12 0.09 -0.04 1.99 2.27 1sxpA1 GLU 305 HG2 0.09 0.12 0.12 -0.04 2.34 2.63 1sxpA1 GLU 305 HG3 0.06 0.11 0.12 -0.04 2.34 2.58 1sxpA1 LEU 306 H 0.12 0.41 -0.36 -0.55 8.37 7.99 1sxpA1 LEU 306 HA 0.08 0.04 0.30 -0.75 4.35 4.01 1sxpA1 LEU 306 HB2 0.32 -0.01 0.00 -0.04 1.64 1.91 1sxpA1 LEU 306 HB3 0.13 0.04 0.18 -0.04 1.64 1.94 1sxpA1 LEU 306 HG 0.24 0.10 -0.04 -0.04 1.64 1.89 1sxpA1 LEU 306 HD13 0.04 -0.02 -0.30 -0.04 0.93 0.62 1sxpA1 LEU 306 HD23 0.02 -0.02 -0.13 -0.04 0.89 0.72 1sxpA1 ILE 307 H 0.05 0.45 0.11 -0.55 8.25 8.31 1sxpA1 ILE 307 HA 0.02 -0.03 0.31 -0.75 4.18 3.72 1sxpA1 ILE 307 HB 0.02 0.05 0.14 -0.04 1.89 2.06 1sxpA1 ILE 307 HG12 0.02 -0.11 0.10 -0.04 1.49 1.46 1sxpA1 ILE 307 HG13 0.03 0.12 0.23 -0.04 1.21 1.55 1sxpA1 ILE 307 HG23 0.02 -0.01 -0.05 -0.04 0.93 0.84 1sxpA1 ILE 307 HD13 0.02 0.04 0.14 -0.04 0.88 1.04 1sxpA1 ASP 308 H 0.03 0.45 -0.47 -0.55 8.40 7.86 1sxpA1 ASP 308 HA 0.02 -0.00 0.44 -0.75 4.63 4.33 1sxpA1 ASP 308 HB2 0.02 -0.02 0.07 -0.04 2.71 2.75 1sxpA1 ASP 308 HB3 0.03 0.14 0.16 -0.04 2.70 2.99 1sxpA1 ARG 309 H 0.01 0.66 0.14 -0.55 8.46 8.72 1sxpA1 ARG 309 HA -0.02 -0.04 0.43 -0.75 4.34 3.96 1sxpA1 ARG 309 HB2 -0.00 0.10 0.20 -0.04 1.90 2.16 1sxpA1 ARG 309 HB3 -0.03 0.00 0.06 -0.04 1.80 1.80 1sxpA1 ARG 309 HG2 -0.08 0.14 -0.01 -0.04 1.67 1.68 1sxpA1 ARG 309 HG3 -0.10 -0.07 -0.06 -0.04 1.67 1.40 1sxpA1 ARG 309 HD2 -0.07 0.06 0.07 -0.04 3.22 3.24 1sxpA1 ARG 309 HD3 -0.05 -0.11 0.07 -0.04 3.22 3.09 1sxpA1 VAL 310 H -0.01 0.57 -0.18 -0.55 8.24 8.06 1sxpA1 VAL 310 HA -0.06 0.06 0.37 -0.75 4.13 3.75 1sxpA1 VAL 310 HB -0.02 0.10 -0.02 -0.04 2.12 2.14 1sxpA1 VAL 310 HG13 -0.05 -0.01 -0.10 -0.04 0.97 0.77 1sxpA1 VAL 310 HG23 -0.02 0.03 -0.15 -0.04 0.95 0.77 1sxpA1 ASN 311 H -0.01 0.50 -0.31 -0.55 8.53 8.16 1sxpA1 ASN 311 HA -0.09 0.01 0.52 -0.75 4.76 4.45 1sxpA1 ASN 311 HB2 0.04 0.24 0.26 -0.04 2.88 3.38 1sxpA1 ASN 311 HB3 0.14 -0.09 0.03 -0.04 2.79 2.83 1sxpA1 ASN 311 HD21 0.00 -0.02 -0.03 -0.04 7.03 6.94 1sxpA1 ASN 311 HD22 -0.05 -0.06 0.01 -0.04 7.74 7.60 1sxpA1 GLU 312 H 0.00 0.53 0.00 -0.55 8.60 8.60 1sxpA1 GLU 312 HA 0.05 -0.00 0.35 -0.75 4.29 3.94 1sxpA1 GLU 312 HB2 -0.02 0.17 0.12 -0.04 2.09 2.32 1sxpA1 GLU 312 HB3 -0.01 -0.07 0.04 -0.04 1.99 1.91 1sxpA1 GLU 312 HG2 0.02 -0.06 0.03 -0.04 2.34 2.29 1sxpA1 GLU 312 HG3 0.01 0.27 0.05 -0.04 2.34 2.62 1sxpA1 LEU 313 H -0.05 0.36 -0.52 -0.55 8.37 7.62 1sxpA1 LEU 313 HA -0.06 0.02 0.52 -0.75 4.35 4.08 1sxpA1 LEU 313 HB2 -0.08 0.13 0.07 -0.04 1.64 1.72 1sxpA1 LEU 313 HB3 -0.08 -0.04 0.03 -0.04 1.64 1.52 1sxpA1 LEU 313 HG -0.09 0.38 0.03 -0.04 1.64 1.91 1sxpA1 LEU 313 HD13 -0.13 -0.01 -0.10 -0.04 0.93 0.65 1sxpA1 LEU 313 HD23 -0.13 -0.04 -0.14 -0.04 0.89 0.54 1sxpA1 LYS 314 H -0.10 0.36 -0.15 -0.55 8.42 7.96 1sxpA1 LYS 314 HA -0.11 0.07 0.56 -0.75 4.32 4.09 1sxpA1 LYS 314 HB2 -0.34 0.06 0.22 -0.04 1.87 1.77 1sxpA1 LYS 314 HB3 -0.26 -0.07 0.06 -0.04 1.79 1.48 1sxpA1 LYS 314 HG2 -0.10 -0.05 0.05 -0.04 1.46 1.32 1sxpA1 LYS 314 HG3 -0.11 0.47 0.17 -0.04 1.46 1.95 1sxpA1 LYS 314 HD2 -0.08 -0.09 -0.03 -0.04 1.69 1.44 1sxpA1 LYS 314 HD3 -0.14 -0.02 -0.03 -0.04 1.68 1.45 1sxpA1 LYS 314 HE2 -0.16 0.02 0.00 -0.04 2.99 2.81 1sxpA1 LYS 314 HE3 -0.09 -0.00 -0.00 -0.04 2.99 2.86 1sxpA1 HIS 315 H -0.07 0.66 -0.05 -0.55 8.41 8.41 1sxpA1 HIS 315 HA -0.01 0.11 0.65 -0.75 4.63 4.62 1sxpA1 HIS 315 HB2 -0.02 0.07 0.06 -0.04 3.26 3.33 1sxpA1 HIS 315 HB3 -0.01 -0.06 0.17 -0.04 3.20 3.26 1sxpA1 HIS 315 HD2 -0.01 -0.02 -0.06 -0.04 6.97 6.84 1sxpA1 HIS 315 HE1 -0.01 -0.02 -0.02 -0.04 7.75 7.66 1sxpA1 SER 316 H -0.00 0.26 -0.90 -0.55 8.46 7.26 1sxpA1 SER 316 HA 0.02 0.09 0.71 -0.75 4.49 4.56 1sxpA1 SER 316 HB2 0.02 0.12 -0.14 -0.04 3.95 3.92 1sxpA1 SER 316 HB3 -0.00 0.19 0.28 -0.04 3.93 4.35 1sxpA1 ASP 317 H -0.00 0.25 0.03 -0.55 8.40 8.14 1sxpA1 ASP 317 HA -0.02 0.18 0.47 -0.75 4.63 4.49 1sxpA1 ASP 317 HB2 -0.01 0.09 0.15 -0.04 2.71 2.90 1sxpA1 ASP 317 HB3 -0.01 -0.03 0.09 -0.04 2.70 2.71 1sxpA1 VAL 318 H -0.01 -0.02 -0.62 -0.55 8.24 7.05 1sxpA1 VAL 318 HA -0.01 0.14 0.59 -0.75 4.13 4.10 1sxpA1 VAL 318 HB -0.00 -0.00 0.04 -0.04 2.12 2.11 1sxpA1 VAL 318 HG13 -0.00 0.01 -0.05 -0.04 0.97 0.89 1sxpA1 VAL 318 HG23 -0.00 0.00 -0.01 -0.04 0.95 0.91 1sxpA1 LEU 319 H -0.02 0.17 -0.01 -0.55 8.37 7.97 1sxpA1 LEU 319 HA -0.02 0.01 0.43 -0.75 4.35 4.02 1sxpA1 LEU 319 HB2 -0.02 -0.05 0.12 -0.04 1.64 1.65 1sxpA1 LEU 319 HB3 -0.03 0.24 0.22 -0.04 1.64 2.03 1sxpA1 LEU 319 HG -0.08 0.00 -0.34 -0.04 1.64 1.18 1sxpA1 LEU 319 HD13 -0.05 -0.03 0.01 -0.04 0.93 0.82 1sxpA1 LEU 319 HD23 -0.04 0.03 -0.24 -0.04 0.89 0.60 1sxpA1 ARG 320 H -0.04 0.52 -0.05 -0.55 8.46 8.33 1sxpA1 ARG 320 HA -0.09 0.02 0.39 -0.75 4.34 3.91 1sxpA1 ARG 320 HB2 -0.05 0.18 0.19 -0.04 1.90 2.17 1sxpA1 ARG 320 HB3 -0.04 0.01 0.16 -0.04 1.80 1.88 1sxpA1 ARG 320 HG2 -0.06 0.00 -0.04 -0.04 1.67 1.53 1sxpA1 ARG 320 HG3 -0.08 -0.02 0.10 -0.04 1.67 1.63 1sxpA1 ARG 320 HD2 -0.05 0.07 0.11 -0.04 3.22 3.31 1sxpA1 ARG 320 HD3 -0.05 0.04 0.06 -0.04 3.22 3.23 1sxpA1 LYS 321 H -0.03 0.34 -0.18 -0.55 8.42 8.00 1sxpA1 LYS 321 HA -0.03 0.05 0.36 -0.75 4.32 3.95 1sxpA1 LYS 321 HB2 -0.01 0.08 0.15 -0.04 1.87 2.05 1sxpA1 LYS 321 HB3 -0.01 -0.04 0.03 -0.04 1.79 1.73 1sxpA1 LYS 321 HG2 -0.01 -0.02 0.09 -0.04 1.46 1.47 1sxpA1 LYS 321 HG3 -0.02 0.14 0.20 -0.04 1.46 1.74 1sxpA1 LYS 321 HD2 -0.01 0.00 0.10 -0.04 1.69 1.75 1sxpA1 LYS 321 HD3 -0.00 -0.06 0.05 -0.04 1.68 1.62 1sxpA1 LYS 321 HE2 -0.01 0.04 0.06 -0.04 2.99 3.04 1sxpA1 LYS 321 HE3 -0.01 -0.07 0.01 -0.04 2.99 2.88 1sxpA1 GLU 322 H -0.02 0.47 -0.22 -0.55 8.60 8.29 1sxpA1 GLU 322 HA 0.01 0.01 0.40 -0.75 4.29 3.95 1sxpA1 GLU 322 HB2 -0.00 0.06 0.14 -0.04 2.09 2.24 1sxpA1 GLU 322 HB3 -0.01 0.09 0.16 -0.04 1.99 2.19 1sxpA1 GLU 322 HG2 0.03 -0.03 -0.06 -0.04 2.34 2.24 1sxpA1 GLU 322 HG3 0.02 -0.02 0.02 -0.04 2.34 2.32 1sxpA1 MET 323 H -0.04 0.65 -0.05 -0.55 8.47 8.48 1sxpA1 MET 323 HA 0.19 -0.02 0.51 -0.75 4.52 4.44 1sxpA1 MET 323 HB2 -0.21 0.17 0.15 -0.04 2.15 2.22 1sxpA1 MET 323 HB3 -0.60 -0.06 -0.01 -0.04 2.03 1.31 1sxpA1 MET 323 HG2 -0.16 -0.10 -0.02 -0.04 2.63 2.31 1sxpA1 MET 323 HG3 -0.11 0.08 0.05 -0.04 2.56 2.55 1sxpA1 MET 323 HE3 -0.85 0.03 -0.23 -0.04 2.10 1.01 1sxpA1 LEU 324 H -0.05 0.80 0.00 -0.55 8.37 8.58 1sxpA1 LEU 324 HA -0.13 -0.00 0.37 -0.75 4.35 3.84 1sxpA1 LEU 324 HB2 -0.08 0.14 0.03 -0.04 1.64 1.69 1sxpA1 LEU 324 HB3 -0.08 0.03 0.07 -0.04 1.64 1.61 1sxpA1 LEU 324 HG -0.06 0.05 -0.08 -0.04 1.64 1.51 1sxpA1 LEU 324 HD13 -0.25 -0.03 -0.11 -0.04 0.93 0.50 1sxpA1 LEU 324 HD23 -0.12 -0.04 -0.40 -0.04 0.89 0.29 1sxpA1 SER 325 H -0.02 0.76 -0.20 -0.55 8.46 8.45 1sxpA1 SER 325 HA 0.01 0.00 0.42 -0.75 4.49 4.17 1sxpA1 SER 325 HB2 0.03 -0.08 0.08 -0.04 3.95 3.94 1sxpA1 SER 325 HB3 0.01 0.25 0.20 -0.04 3.93 4.35 1sxpA1 ILE 326 H 0.06 0.32 -0.38 -0.55 8.25 7.71 1sxpA1 ILE 326 HA 0.02 0.01 0.53 -0.75 4.18 3.99 1sxpA1 ILE 326 HB 0.26 0.17 0.27 -0.04 1.89 2.55 1sxpA1 ILE 326 HG12 0.05 -0.06 0.05 -0.04 1.49 1.48 1sxpA1 ILE 326 HG13 0.08 0.43 0.15 -0.04 1.21 1.83 1sxpA1 ILE 326 HG23 -0.12 -0.04 -0.13 -0.04 0.93 0.61 1sxpA1 ILE 326 HD13 0.14 -0.04 -0.02 -0.04 0.88 0.92 1sxpA1 GLN 327 H 0.03 0.59 0.05 -0.55 8.47 8.58 1sxpA1 GLN 327 HA -0.17 -0.04 0.42 -0.75 4.36 3.82 1sxpA1 GLN 327 HB2 -0.07 -0.08 0.13 -0.04 2.15 2.08 1sxpA1 GLN 327 HB3 -0.03 -0.04 0.14 -0.04 2.02 2.06 1sxpA1 GLN 327 HG2 -0.18 0.16 0.21 -0.04 2.40 2.55 1sxpA1 GLN 327 HG3 -0.10 0.16 -0.07 -0.04 2.39 2.35 1sxpA1 GLN 327 HE21 0.02 0.19 0.07 -0.04 6.97 7.20 1sxpA1 GLN 327 HE22 0.08 0.26 -0.02 -0.04 7.69 7.97 1sxpA1 HIS 328 H -0.05 0.45 -0.29 -0.55 8.41 7.98 1sxpA1 HIS 328 HA 0.05 0.09 0.53 -0.75 4.63 4.54 1sxpA1 HIS 328 HB2 0.03 0.08 0.11 -0.04 3.26 3.44 1sxpA1 HIS 328 HB3 0.04 -0.09 0.02 -0.04 3.20 3.13 1sxpA1 HIS 328 HD2 0.02 -0.09 -0.06 -0.04 6.97 6.79 1sxpA1 HIS 328 HE1 0.02 0.23 -0.24 -0.04 7.75 7.73 1sxpA1 ASP 329 H 0.07 0.46 -0.20 -0.55 8.40 8.19 1sxpA1 ASP 329 HA 0.05 0.02 0.47 -0.75 4.63 4.42 1sxpA1 ASP 329 HB2 0.04 0.09 0.17 -0.04 2.71 2.97 1sxpA1 ASP 329 HB3 0.02 0.14 0.19 -0.04 2.70 3.01 1sxpA1 ILE 330 H 0.02 0.43 -0.24 -0.55 8.25 7.91 1sxpA1 ILE 330 HA 0.02 0.02 0.41 -0.75 4.18 3.88 1sxpA1 ILE 330 HB -0.01 0.13 0.14 -0.04 1.89 2.11 1sxpA1 ILE 330 HG12 -0.08 0.43 0.16 -0.04 1.49 1.96 1sxpA1 ILE 330 HG13 -0.15 -0.10 0.02 -0.04 1.21 0.94 1sxpA1 ILE 330 HG23 0.00 0.00 -0.01 -0.04 0.93 0.89 1sxpA1 ILE 330 HD13 -0.04 -0.04 -0.01 -0.04 0.88 0.74 1sxpA1 LEU 331 H 0.10 0.55 -0.08 -0.55 8.37 8.40 1sxpA1 LEU 331 HA 0.23 -0.03 0.38 -0.75 4.35 4.17 1sxpA1 LEU 331 HB2 0.19 0.18 0.13 -0.04 1.64 2.10 1sxpA1 LEU 331 HB3 0.10 0.11 0.06 -0.04 1.64 1.87 1sxpA1 LEU 331 HG 0.39 -0.10 -0.03 -0.04 1.64 1.86 1sxpA1 LEU 331 HD13 0.30 0.04 -0.19 -0.04 0.93 1.03 1sxpA1 LEU 331 HD23 -0.43 -0.03 -0.08 -0.04 0.89 0.31 1sxpA1 ASN 332 H 0.05 0.62 -0.26 -0.55 8.53 8.39 1sxpA1 ASN 332 HA -0.05 0.01 0.41 -0.75 4.76 4.37 1sxpA1 ASN 332 HB2 0.03 0.11 0.23 -0.04 2.88 3.20 1sxpA1 ASN 332 HB3 0.01 -0.07 -0.00 -0.04 2.79 2.69 1sxpA1 ASN 332 HD21 0.02 -0.04 -0.03 -0.04 7.03 6.94 1sxpA1 ASN 332 HD22 0.04 -0.04 -0.05 -0.04 7.74 7.65 1sxpA1 LYS 333 H 0.01 0.55 -0.23 -0.55 8.42 8.20 1sxpA1 LYS 333 HA -0.00 0.01 0.48 -0.75 4.32 4.05 1sxpA1 LYS 333 HB2 0.02 0.12 0.15 -0.04 1.87 2.13 1sxpA1 LYS 333 HB3 0.02 -0.08 0.05 -0.04 1.79 1.74 1sxpA1 LYS 333 HG2 0.01 -0.07 0.03 -0.04 1.46 1.39 1sxpA1 LYS 333 HG3 0.02 0.28 0.10 -0.04 1.46 1.81 1sxpA1 LYS 333 HD2 0.02 0.00 -0.02 -0.04 1.69 1.64 1sxpA1 LYS 333 HD3 0.02 -0.05 0.01 -0.04 1.68 1.61 1sxpA1 LYS 333 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.93 1sxpA1 LYS 333 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 1sxpA1 THR 334 H -0.01 0.42 -0.31 -0.55 8.28 7.82 1sxpA1 THR 334 HA -0.01 0.03 0.48 -0.75 4.39 4.13 1sxpA1 THR 334 HB -0.22 0.12 0.14 -0.04 4.32 4.31 1sxpA1 THR 334 HG23 -0.31 -0.04 -0.10 -0.04 1.22 0.74 1sxpA1 ARG 335 H -0.19 0.63 -0.05 -0.55 8.46 8.30 1sxpA1 ARG 335 HA -0.23 -0.00 0.30 -0.75 4.34 3.65 1sxpA1 ARG 335 HB2 -0.17 0.07 0.10 -0.04 1.90 1.86 1sxpA1 ARG 335 HB3 -0.21 0.01 -0.04 -0.04 1.80 1.52 1sxpA1 ARG 335 HG2 -0.78 -0.09 -0.13 -0.04 1.67 0.62 1sxpA1 ARG 335 HG3 -0.49 0.19 -0.00 -0.04 1.67 1.32 1sxpA1 ARG 335 HD2 -1.35 -0.10 -0.09 -0.04 3.22 1.65 1sxpA1 ARG 335 HD3 -0.24 -0.04 -0.10 -0.04 3.22 2.79 1sxpA1 ALA 336 H -0.05 0.50 -0.26 -0.55 8.40 8.05 1sxpA1 ALA 336 HA -0.02 0.04 0.43 -0.75 4.34 4.04 1sxpA1 ALA 336 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 1sxpA1 LYS 337 H -0.00 0.39 -0.50 -0.55 8.42 7.74 1sxpA1 LYS 337 HA 0.01 0.05 0.62 -0.75 4.32 4.25 1sxpA1 LYS 337 HB2 0.03 0.20 0.14 -0.04 1.87 2.19 1sxpA1 LYS 337 HB3 0.04 -0.16 0.21 -0.04 1.79 1.84 1sxpA1 LYS 337 HG2 0.02 -0.07 0.02 -0.04 1.46 1.39 1sxpA1 LYS 337 HG3 0.01 0.15 0.04 -0.04 1.46 1.63 1sxpA1 LYS 337 HD2 0.04 0.05 0.03 -0.04 1.69 1.77 1sxpA1 LYS 337 HD3 0.04 -0.08 0.03 -0.04 1.68 1.63 1sxpA1 LYS 337 HE2 0.03 -0.05 0.00 -0.04 2.99 2.93 1sxpA1 LYS 337 HE3 0.02 0.06 0.01 -0.04 2.99 3.04 1sxpA1 LYS 338 H -0.01 0.47 -0.74 -0.55 8.42 7.58 1sxpA1 LYS 338 HA -0.34 0.01 0.35 -0.75 4.32 3.59 1sxpA1 LYS 338 HB2 0.03 0.28 0.16 -0.04 1.87 2.29 1sxpA1 LYS 338 HB3 -0.01 -0.02 0.09 -0.04 1.79 1.81 1sxpA1 LYS 338 HG2 0.01 -0.08 -0.22 -0.04 1.46 1.12 1sxpA1 LYS 338 HG3 -0.10 -0.06 0.05 -0.04 1.46 1.31 1sxpA1 LYS 338 HD2 0.00 0.09 0.02 -0.04 1.69 1.76 1sxpA1 LYS 338 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.61 1sxpA1 LYS 338 HE2 0.04 -0.06 -0.04 -0.04 2.99 2.88 1sxpA1 LYS 338 HE3 0.03 0.15 0.03 -0.04 2.99 3.16 1sxpA1 ALA 339 H 0.01 0.21 -0.20 -0.55 8.40 7.88 1sxpA1 ALA 339 HA 0.04 0.09 0.47 -0.75 4.34 4.18 1sxpA1 ALA 339 HB3 0.02 0.03 0.06 -0.04 1.41 1.47 1sxpA1 GLU 340 H 0.04 0.25 -0.21 -0.55 8.60 8.14 1sxpA1 GLU 340 HA 0.05 0.03 0.41 -0.75 4.29 4.03 1sxpA1 GLU 340 HB2 0.07 0.23 0.16 -0.04 2.09 2.50 1sxpA1 GLU 340 HB3 0.07 -0.02 0.01 -0.04 1.99 2.02 1sxpA1 GLU 340 HG2 0.04 -0.01 0.03 -0.04 2.34 2.36 1sxpA1 GLU 340 HG3 0.04 -0.04 0.05 -0.04 2.34 2.34 1sxpA1 TRP 341 H 0.16 0.37 -0.30 -0.55 7.97 7.66 1sxpA1 TRP 341 HA 0.04 0.01 0.37 -0.75 4.62 4.29 1sxpA1 TRP 341 HB2 -0.30 0.03 0.04 -0.04 3.23 2.96 1sxpA1 TRP 341 HB3 -0.47 0.22 0.14 -0.04 3.23 3.07 1sxpA1 TRP 341 HD1 -0.25 -0.03 -0.03 -0.04 7.22 6.86 1sxpA1 TRP 341 HE1 -0.43 0.32 -0.07 -0.04 10.20 9.98 1sxpA1 TRP 341 HE3 -0.27 0.11 -0.11 -0.04 7.59 7.28 1sxpA1 TRP 341 HZ2 0.10 -0.02 -0.10 -0.04 7.44 7.38 1sxpA1 TRP 341 HZ3 -0.08 0.08 -0.13 -0.04 7.13 6.95 1sxpA1 TRP 341 HH2 -0.01 -0.04 -0.10 -0.04 7.19 7.00 1sxpA1 GLN 342 H 0.20 0.60 0.00 -0.55 8.47 8.73 1sxpA1 GLN 342 HA -0.13 0.01 0.37 -0.75 4.36 3.86 1sxpA1 GLN 342 HB2 0.05 0.04 0.19 -0.04 2.15 2.39 1sxpA1 GLN 342 HB3 0.03 0.01 0.03 -0.04 2.02 2.05 1sxpA1 GLN 342 HG2 0.25 -0.04 0.01 -0.04 2.40 2.58 1sxpA1 GLN 342 HG3 0.20 0.37 0.11 -0.04 2.39 3.03 1sxpA1 GLN 342 HE21 0.05 0.06 -0.04 -0.04 6.97 7.00 1sxpA1 GLN 342 HE22 0.11 0.00 -0.08 -0.04 7.69 7.68 1sxpA1 ASP 343 H 0.02 0.67 -0.07 -0.55 8.40 8.47 1sxpA1 ASP 343 HA -0.05 0.03 0.40 -0.75 4.63 4.26 1sxpA1 ASP 343 HB2 0.01 0.08 0.08 -0.04 2.71 2.83 1sxpA1 ASP 343 HB3 -0.02 -0.05 0.04 -0.04 2.70 2.63 1sxpA1 ALA 344 H 0.01 0.40 -0.48 -0.55 8.40 7.78 1sxpA1 ALA 344 HA -0.03 -0.01 0.43 -0.75 4.34 3.98 1sxpA1 ALA 344 HB3 0.18 0.05 0.11 -0.04 1.41 1.71 1sxpA1 PHE 345 H -0.23 0.47 -0.24 -0.55 8.34 7.80 1sxpA1 PHE 345 HA -1.44 -0.01 0.41 -0.75 4.62 2.83 1sxpA1 PHE 345 HB2 -1.19 -0.01 0.03 -0.04 3.15 1.94 1sxpA1 PHE 345 HB3 -0.58 0.19 0.14 -0.04 3.06 2.77 1sxpA1 PHE 345 HD2 -0.93 0.02 -0.12 -0.04 7.28 6.21 1sxpA1 PHE 345 HE2 -0.23 -0.02 -0.12 -0.04 7.38 6.96 1sxpA1 PHE 345 HZ -0.17 -0.04 -0.12 -0.04 7.32 6.95 1sxpA1 LYS 346 H -0.20 0.58 -0.05 -0.55 8.42 8.20 1sxpA1 LYS 346 HA -0.39 0.02 0.32 -0.75 4.32 3.51 1sxpA1 LYS 346 HB2 -0.13 0.08 0.12 -0.04 1.87 1.90 1sxpA1 LYS 346 HB3 -0.14 0.08 -0.01 -0.04 1.79 1.67 1sxpA1 LYS 346 HG2 -0.07 -0.04 -0.03 -0.04 1.46 1.28 1sxpA1 LYS 346 HG3 -0.06 0.20 0.02 -0.04 1.46 1.57 1sxpA1 LYS 346 HD2 -0.05 -0.06 -0.05 -0.04 1.69 1.50 1sxpA1 LYS 346 HD3 -0.06 0.03 -0.03 -0.04 1.68 1.58 1sxpA1 LYS 346 HE2 -0.02 0.01 -0.06 -0.04 2.99 2.88 1sxpA1 LYS 346 HE3 -0.01 -0.06 -0.08 -0.04 2.99 2.80 1sxpA1 LYS 347 H -0.20 0.58 -0.20 -0.55 8.42 8.05 1sxpA1 LYS 347 HA -0.14 -0.08 0.33 -0.75 4.32 3.68 1sxpA1 LYS 347 HB2 -0.08 0.04 0.10 -0.04 1.87 1.89 1sxpA1 LYS 347 HB3 -0.11 0.11 0.06 -0.04 1.79 1.82 1sxpA1 LYS 347 HG2 -0.06 -0.00 -0.02 -0.04 1.46 1.33 1sxpA1 LYS 347 HG3 -0.05 -0.05 0.05 -0.04 1.46 1.36 1sxpA1 LYS 347 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 1sxpA1 LYS 347 HD3 -0.02 0.04 -0.02 -0.04 1.68 1.64 1sxpA1 LYS 347 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1sxpA1 LYS 347 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.91 1sxpA1 ALA 348 H -0.42 0.30 -0.76 -0.55 8.40 6.98 1sxpA1 ALA 348 HA -0.17 0.00 0.42 -0.75 4.34 3.83 1sxpA1 ALA 348 HB3 -0.52 0.06 0.05 -0.04 1.41 0.96 1sxpA1 ILE 349 H -0.63 0.43 -0.16 -0.55 8.25 7.33 1sxpA1 ILE 349 HA -1.03 0.11 0.67 -0.75 4.18 3.18 1sxpA1 ILE 349 HB -0.88 -0.03 0.08 -0.04 1.89 1.02 1sxpA1 ILE 349 HG12 -0.78 0.13 0.03 -0.04 1.49 0.83 1sxpA1 ILE 349 HG13 -0.44 0.05 -0.16 -0.04 1.21 0.62 1sxpA1 ILE 349 HG23 -0.86 -0.01 -0.12 -0.04 0.93 -0.10 1sxpA1 ILE 349 HD13 -0.38 -0.03 -0.11 -0.04 0.88 0.33 1sxpA1 ASP 350 H -0.18 0.26 -0.95 -0.55 8.40 6.98 1sxpA1 ASP 350 HA -0.09 0.05 0.23 -0.75 4.63 4.07 1sxpA1 ASP 350 HB2 0.05 0.08 -0.14 -0.04 2.71 2.66 1sxpA1 ASP 350 HB3 0.00 -0.07 0.12 -0.04 2.70 2.71 1sxpA1 LEU 351 H -0.17 0.47 -0.27 -0.55 8.37 7.85 1sxpA1 LEU 351 HA -0.08 0.23 0.65 -0.75 4.35 4.39 1sxpA1 LEU 351 HB2 -0.17 -0.04 -0.08 -0.04 1.64 1.30 1sxpA1 LEU 351 HB3 -0.09 -0.03 -0.02 -0.04 1.64 1.45 1sxpA1 LEU 351 HG -0.23 0.14 -0.28 -0.04 1.64 1.23 1sxpA1 LEU 351 HD13 -0.11 -0.03 -0.08 -0.04 0.93 0.67 1sxpA1 LEU 351 HD23 -0.08 0.04 -0.10 -0.04 0.89 0.71