============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. PHE 13 1.000 45.277 46.555 34.858 -99.200 -91.000 TYR 23 0.840 44.856 55.630 49.444 -99.200 -91.000 TYR 35 0.840 43.557 46.364 30.734 -99.200 -91.000 TYR 36 0.840 38.714 42.794 27.269 -99.200 -91.000 HIS 43 0.900 47.047 44.979 15.628 -99.200 -91.000 TYR 44 0.840 40.450 37.532 19.238 -99.200 -91.000 PHE 48 1.000 47.193 41.112 10.933 -99.200 -91.000 PHE 55 1.000 42.180 38.243 28.461 -99.200 -91.000 TYR 57 0.840 49.558 43.886 33.493 -99.200 -91.000 TRP 61 1.040 51.284 41.849 37.819 -99.200 -91.000 TRP6 61 1.020 50.372 44.022 37.528 -99.200 -91.000 TYR 62 0.840 43.669 42.238 38.003 -99.200 -91.000 TYR 94 0.840 31.349 54.216 48.901 -99.200 -91.000 TYR 115 0.840 19.021 40.899 9.244 -99.200 -91.000 PHE 123 1.000 33.370 37.899 27.014 -99.200 -91.000 PHE 145 1.000 39.125 55.704 18.839 -99.200 -91.000 TYR 159 0.840 39.346 38.047 7.269 -99.200 -91.000 HIS 160 0.900 37.023 39.705 -0.713 -99.200 -91.000 HIS 165 0.900 32.757 58.664 7.488 -99.200 -91.000 PHE 170 1.000 37.234 58.450 6.377 -99.200 -91.000 PHE 192 1.000 37.995 53.988 2.592 -99.200 -91.000 PHE 193 1.000 30.587 51.116 -1.299 -99.200 -91.000 PHE 212 1.000 21.571 45.242 -0.882 -99.200 -91.000 HIS 237 0.900 22.961 66.353 40.737 -99.200 -91.000 PHE 248 1.000 40.134 63.341 36.774 -99.200 -91.000 TYR 256 0.840 37.315 61.700 44.334 -99.200 -91.000 TYR 264 0.840 36.479 70.107 33.745 -99.200 -91.000 TYR 293 0.840 43.235 64.651 32.008 -99.200 -91.000 PHE 295 1.000 39.457 67.254 33.282 -99.200 -91.000 PHE 297 1.000 48.183 68.092 23.992 -99.200 -91.000 PHE 302 1.000 43.456 57.226 17.445 -99.200 -91.000 PHE 304 1.000 43.406 54.618 11.820 -99.200 -91.000 TRP 321 1.040 51.068 68.669 3.971 -99.200 -91.000 TRP6 321 1.020 51.000 66.527 4.975 -99.200 -91.000 PHE 329 1.000 46.501 71.125 11.505 -99.200 -91.000 TYR 330 0.840 52.720 76.920 12.261 -99.200 -91.000 PHE 336 1.000 49.362 60.956 7.239 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xhcA1 SER 1 HA 0.05 -0.11 0.25 -0.75 4.49 3.92 1xhcA1 SER 1 HB2 0.11 0.01 0.02 -0.04 3.95 4.04 1xhcA1 SER 1 HB3 -0.02 -0.03 -0.04 -0.04 3.93 3.79 1xhcA1 LYS 2 H 0.03 0.04 0.14 -0.55 8.42 8.08 1xhcA1 LYS 2 HA 0.05 0.38 0.89 -0.75 4.32 4.89 1xhcA1 LYS 2 HB2 0.05 -0.24 0.19 -0.04 1.87 1.83 1xhcA1 LYS 2 HB3 0.05 0.12 0.06 -0.04 1.79 1.97 1xhcA1 LYS 2 HG2 0.03 0.06 0.02 -0.04 1.46 1.52 1xhcA1 LYS 2 HG3 0.03 -0.04 0.02 -0.04 1.46 1.43 1xhcA1 LYS 2 HD2 0.01 -0.07 -0.11 -0.04 1.69 1.49 1xhcA1 LYS 2 HD3 0.03 0.10 -0.06 -0.04 1.68 1.72 1xhcA1 LYS 2 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1xhcA1 LYS 2 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 1xhcA1 VAL 3 H 0.03 0.67 0.31 -0.55 8.24 8.69 1xhcA1 VAL 3 HA -0.02 0.28 1.09 -0.75 4.13 4.72 1xhcA1 VAL 3 HB -0.02 -0.02 0.04 -0.04 2.12 2.08 1xhcA1 VAL 3 HG13 -0.09 -0.02 -0.21 -0.04 0.97 0.61 1xhcA1 VAL 3 HG23 -0.27 0.02 -0.13 -0.04 0.95 0.53 1xhcA1 VAL 4 H 0.01 0.65 0.38 -0.55 8.24 8.72 1xhcA1 VAL 4 HA 0.02 0.29 1.10 -0.75 4.13 4.79 1xhcA1 VAL 4 HB -0.01 -0.05 0.07 -0.04 2.12 2.09 1xhcA1 VAL 4 HG13 0.02 -0.03 -0.19 -0.04 0.97 0.73 1xhcA1 VAL 4 HG23 0.10 0.01 -0.20 -0.04 0.95 0.83 1xhcA1 ILE 5 H 0.01 0.70 0.35 -0.55 8.25 8.77 1xhcA1 ILE 5 HA -0.02 0.29 1.02 -0.75 4.18 4.71 1xhcA1 ILE 5 HB 0.02 0.01 0.15 -0.04 1.89 2.02 1xhcA1 ILE 5 HG12 -0.04 -0.03 -0.15 -0.04 1.49 1.22 1xhcA1 ILE 5 HG13 -0.02 -0.01 -0.54 -0.04 1.21 0.60 1xhcA1 ILE 5 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.75 1xhcA1 ILE 5 HD13 -0.02 0.02 -0.19 -0.04 0.88 0.65 1xhcA1 VAL 6 H -0.01 0.50 0.31 -0.55 8.24 8.48 1xhcA1 VAL 6 HA 0.02 0.20 1.00 -0.75 4.13 4.60 1xhcA1 VAL 6 HB -0.00 -0.12 0.24 -0.04 2.12 2.19 1xhcA1 VAL 6 HG13 0.02 -0.01 -0.05 -0.04 0.97 0.89 1xhcA1 VAL 6 HG23 -0.02 0.03 -0.09 -0.04 0.95 0.84 1xhcA1 GLY 7 H 0.04 0.81 0.27 -0.55 8.43 9.01 1xhcA1 GLY 7 HA2 0.06 -0.11 0.48 -0.51 4.01 3.93 1xhcA1 GLY 7 HA3 0.05 0.30 0.80 -0.51 4.01 4.65 1xhcA1 ASN 8 H 0.08 0.09 0.10 -0.55 8.53 8.27 1xhcA1 ASN 8 HA 0.17 0.20 0.68 -0.75 4.76 5.06 1xhcA1 ASN 8 HB2 0.13 0.04 -0.21 -0.04 2.88 2.80 1xhcA1 ASN 8 HB3 0.12 -0.01 0.03 -0.04 2.79 2.89 1xhcA1 ASN 8 HD21 0.32 -0.15 0.06 -0.04 7.03 7.23 1xhcA1 ASN 8 HD22 0.15 0.09 -0.05 -0.04 7.74 7.89 1xhcA1 GLY 9 H 0.09 0.06 -0.04 -0.55 8.43 7.99 1xhcA1 GLY 9 HA2 0.09 0.21 0.71 -0.51 4.01 4.51 1xhcA1 GLY 9 HA3 0.08 -0.01 0.41 -0.51 4.01 3.98 1xhcA1 PRO 10 HA 0.01 0.17 0.38 -0.51 4.44 4.49 1xhcA1 PRO 10 HB2 0.08 0.11 0.03 -0.04 2.28 2.45 1xhcA1 PRO 10 HB3 0.21 0.09 0.14 -0.04 2.02 2.42 1xhcA1 PRO 10 HG2 0.09 -0.06 0.14 -0.04 2.03 2.16 1xhcA1 PRO 10 HG3 0.12 0.01 0.17 -0.04 2.03 2.29 1xhcA1 PRO 10 HD2 0.09 0.05 0.29 -0.04 3.68 4.07 1xhcA1 PRO 10 HD3 0.20 0.22 0.26 -0.04 3.65 4.29 1xhcA1 GLY 11 H 0.06 0.01 -0.27 -0.55 8.43 7.69 1xhcA1 GLY 11 HA2 -0.04 0.23 0.30 -0.51 4.01 3.99 1xhcA1 GLY 11 HA3 -0.01 -0.01 0.21 -0.51 4.01 3.69 1xhcA1 GLY 12 H 0.05 0.01 -0.16 -0.55 8.43 7.78 1xhcA1 GLY 12 HA2 -0.01 0.07 0.29 -0.51 4.01 3.85 1xhcA1 GLY 12 HA3 0.06 0.40 0.25 -0.51 4.01 4.20 1xhcA1 PHE 13 H 0.16 0.44 -0.34 -0.55 8.34 8.05 1xhcA1 PHE 13 HA -0.01 0.08 0.38 -0.75 4.62 4.33 1xhcA1 PHE 13 HB2 -0.06 0.07 -0.05 -0.04 3.15 3.06 1xhcA1 PHE 13 HB3 -0.36 -0.05 -0.03 -0.04 3.06 2.57 1xhcA1 PHE 13 HD2 -0.38 -0.02 -0.06 -0.04 7.28 6.77 1xhcA1 PHE 13 HE2 -0.39 0.01 -0.07 -0.04 7.38 6.89 1xhcA1 PHE 13 HZ -1.03 0.03 -0.08 -0.04 7.32 6.19 1xhcA1 GLU 14 H -0.08 0.35 -0.28 -0.55 8.60 8.04 1xhcA1 GLU 14 HA -0.38 0.04 0.43 -0.75 4.29 3.63 1xhcA1 GLU 14 HB2 -0.11 0.01 0.19 -0.04 2.09 2.14 1xhcA1 GLU 14 HB3 -0.11 0.04 0.22 -0.04 1.99 2.10 1xhcA1 GLU 14 HG2 -0.10 0.01 0.10 -0.04 2.34 2.31 1xhcA1 GLU 14 HG3 -0.13 0.01 -0.16 -0.04 2.34 2.02 1xhcA1 LEU 15 H -0.12 0.50 -0.12 -0.55 8.37 8.08 1xhcA1 LEU 15 HA -0.14 0.08 0.31 -0.75 4.35 3.85 1xhcA1 LEU 15 HB2 -0.12 -0.04 0.06 -0.04 1.64 1.49 1xhcA1 LEU 15 HB3 -0.08 0.07 0.03 -0.04 1.64 1.62 1xhcA1 LEU 15 HG -0.10 0.05 -0.26 -0.04 1.64 1.29 1xhcA1 LEU 15 HD13 -0.16 0.01 -0.05 -0.04 0.93 0.69 1xhcA1 LEU 15 HD23 -0.12 -0.02 -0.15 -0.04 0.89 0.56 1xhcA1 ALA 16 H -0.11 0.44 -0.34 -0.55 8.40 7.85 1xhcA1 ALA 16 HA -0.06 0.04 0.29 -0.75 4.34 3.85 1xhcA1 ALA 16 HB3 -0.03 0.02 0.02 -0.04 1.41 1.39 1xhcA1 LYS 17 H -0.36 0.48 -0.07 -0.55 8.42 7.91 1xhcA1 LYS 17 HA -0.29 0.04 0.47 -0.75 4.32 3.79 1xhcA1 LYS 17 HB2 -0.38 0.08 0.15 -0.04 1.87 1.68 1xhcA1 LYS 17 HB3 -0.21 -0.02 -0.03 -0.04 1.79 1.49 1xhcA1 LYS 17 HG2 -0.29 0.00 0.02 -0.04 1.46 1.15 1xhcA1 LYS 17 HG3 -0.77 0.03 0.04 -0.04 1.46 0.72 1xhcA1 GLN 18 H -0.17 0.47 -0.31 -0.55 8.47 7.92 1xhcA1 GLN 18 HA -0.10 0.03 0.41 -0.75 4.36 3.95 1xhcA1 GLN 18 HB2 -0.11 0.10 0.03 -0.04 2.15 2.13 1xhcA1 GLN 18 HB3 -0.08 -0.04 0.04 -0.04 2.02 1.90 1xhcA1 GLN 18 HG2 -0.14 0.17 -0.02 -0.04 2.40 2.37 1xhcA1 GLN 18 HG3 -0.10 -0.11 -0.11 -0.04 2.39 2.02 1xhcA1 GLN 18 HE21 -0.06 -0.02 -0.01 -0.04 6.97 6.84 1xhcA1 GLN 18 HE22 -0.06 0.03 0.01 -0.04 7.69 7.63 1xhcA1 LEU 19 H -0.08 0.33 -0.28 -0.55 8.37 7.78 1xhcA1 LEU 19 HA 0.02 0.17 0.84 -0.75 4.35 4.63 1xhcA1 LEU 19 HB2 -0.00 0.06 0.01 -0.04 1.64 1.67 1xhcA1 LEU 19 HB3 0.18 -0.07 -0.01 -0.04 1.64 1.70 1xhcA1 LEU 19 HG -0.04 0.09 -0.08 -0.04 1.64 1.57 1xhcA1 LEU 19 HD13 -0.08 -0.03 -0.15 -0.04 0.93 0.63 1xhcA1 LEU 19 HD23 0.12 0.01 -0.07 -0.04 0.89 0.91 1xhcA1 SER 20 H -0.10 0.33 -0.05 -0.55 8.46 8.09 1xhcA1 SER 20 HA -0.04 0.09 0.27 -0.75 4.49 4.05 1xhcA1 SER 20 HB2 -0.11 0.14 -0.01 -0.04 3.95 3.92 1xhcA1 SER 20 HB3 -0.11 0.01 0.06 -0.04 3.93 3.84 1xhcA1 GLN 21 H -0.11 0.09 -0.17 -0.55 8.47 7.73 1xhcA1 GLN 21 HA -0.11 0.13 0.58 -0.75 4.36 4.21 1xhcA1 GLN 21 HB2 -0.11 0.01 0.01 -0.04 2.15 2.02 1xhcA1 GLN 21 HB3 -0.10 -0.03 0.09 -0.04 2.02 1.94 1xhcA1 GLN 21 HG2 -0.10 -0.02 0.05 -0.04 2.40 2.30 1xhcA1 GLN 21 HG3 -0.13 0.04 0.02 -0.04 2.39 2.27 1xhcA1 GLN 21 HE21 -0.06 -0.06 0.01 -0.04 6.97 6.81 1xhcA1 GLN 21 HE22 -0.08 -0.00 0.02 -0.04 7.69 7.59 1xhcA1 THR 22 H -0.15 0.27 -0.47 -0.55 8.28 7.39 1xhcA1 THR 22 HA -0.25 0.11 0.83 -0.75 4.39 4.32 1xhcA1 THR 22 HB -0.65 0.06 0.06 -0.04 4.32 3.74 1xhcA1 THR 22 HG23 -0.47 -0.02 -0.02 -0.04 1.22 0.67 1xhcA1 TYR 23 H -0.11 0.65 0.28 -0.55 8.29 8.56 1xhcA1 TYR 23 HA -0.03 0.19 0.87 -0.75 4.56 4.84 1xhcA1 TYR 23 HB2 -0.04 -0.08 -0.05 -0.04 3.06 2.86 1xhcA1 TYR 23 HB3 -0.02 0.15 0.11 -0.04 2.98 3.18 1xhcA1 TYR 23 HD2 -0.04 0.05 0.03 -0.04 7.15 7.16 1xhcA1 TYR 23 HE2 -0.04 -0.02 -0.09 -0.04 6.85 6.65 1xhcA1 GLU 24 H 0.14 0.55 0.24 -0.55 8.60 8.99 1xhcA1 GLU 24 HA 0.03 0.14 0.76 -0.75 4.29 4.47 1xhcA1 GLU 24 HB2 0.04 0.03 0.07 -0.04 2.09 2.19 1xhcA1 GLU 24 HB3 0.06 0.01 0.13 -0.04 1.99 2.14 1xhcA1 GLU 24 HG2 0.03 -0.07 -0.09 -0.04 2.34 2.17 1xhcA1 GLU 24 HG3 0.02 0.04 0.01 -0.04 2.34 2.37 1xhcA1 VAL 25 H 0.02 0.35 0.22 -0.55 8.24 8.28 1xhcA1 VAL 25 HA 0.03 0.29 0.94 -0.75 4.13 4.63 1xhcA1 VAL 25 HB 0.00 0.05 0.10 -0.04 2.12 2.23 1xhcA1 VAL 25 HG13 0.01 -0.04 -0.24 -0.04 0.97 0.66 1xhcA1 VAL 25 HG23 0.04 0.03 -0.28 -0.04 0.95 0.69 1xhcA1 THR 26 H 0.03 0.71 0.43 -0.55 8.28 8.90 1xhcA1 THR 26 HA 0.04 0.27 1.03 -0.75 4.39 4.97 1xhcA1 THR 26 HB 0.04 -0.05 0.15 -0.04 4.32 4.41 1xhcA1 THR 26 HG23 0.03 -0.03 -0.17 -0.04 1.22 1.01 1xhcA1 VAL 27 H 0.06 0.82 0.35 -0.55 8.24 8.91 1xhcA1 VAL 27 HA 0.05 0.27 1.05 -0.75 4.13 4.74 1xhcA1 VAL 27 HB 0.10 -0.08 0.05 -0.04 2.12 2.16 1xhcA1 VAL 27 HG13 0.11 -0.02 -0.30 -0.04 0.97 0.72 1xhcA1 VAL 27 HG23 0.14 0.02 -0.15 -0.04 0.95 0.91 1xhcA1 ILE 28 H 0.04 0.67 0.36 -0.55 8.25 8.77 1xhcA1 ILE 28 HA 0.03 0.32 1.01 -0.75 4.18 4.78 1xhcA1 ILE 28 HB 0.02 -0.12 0.15 -0.04 1.89 1.90 1xhcA1 ILE 28 HG12 0.03 0.07 -0.19 -0.04 1.49 1.35 1xhcA1 ILE 28 HG13 0.03 -0.01 -0.42 -0.04 1.21 0.76 1xhcA1 ILE 28 HG23 0.02 0.01 -0.17 -0.04 0.93 0.75 1xhcA1 ILE 28 HD13 0.03 -0.01 -0.17 -0.04 0.88 0.68 1xhcA1 ASP 29 H 0.03 0.82 0.29 -0.55 8.40 9.00 1xhcA1 ASP 29 HA 0.05 0.02 0.80 -0.75 4.63 4.75 1xhcA1 ASP 29 HB2 0.07 -0.00 -0.19 -0.04 2.71 2.55 1xhcA1 ASP 29 HB3 0.07 0.16 0.01 -0.04 2.70 2.90 1xhcA1 LYS 30 H 0.05 0.08 0.15 -0.55 8.42 8.15 1xhcA1 LYS 30 HA 0.03 -0.01 0.23 -0.75 4.32 3.82 1xhcA1 LYS 30 HB2 0.03 0.04 -0.05 -0.04 1.87 1.84 1xhcA1 LYS 30 HB3 0.03 0.01 -0.09 -0.04 1.79 1.70 1xhcA1 LYS 30 HG2 0.06 -0.09 0.08 -0.04 1.46 1.46 1xhcA1 LYS 30 HG3 0.06 0.01 -0.19 -0.04 1.46 1.30 1xhcA1 LYS 30 HD2 0.03 0.04 -0.04 -0.04 1.69 1.68 1xhcA1 LYS 30 HD3 0.03 0.01 0.00 -0.04 1.68 1.68 1xhcA1 LYS 30 HE2 0.05 -0.01 0.01 -0.04 2.99 3.00 1xhcA1 LYS 30 HE3 0.05 -0.03 -0.02 -0.04 2.99 2.95 1xhcA1 GLU 31 H 0.10 -0.03 -0.11 -0.55 8.60 8.01 1xhcA1 GLU 31 HA 0.12 0.19 0.67 -0.75 4.29 4.51 1xhcA1 GLU 31 HB2 0.20 0.03 0.11 -0.04 2.09 2.40 1xhcA1 GLU 31 HB3 0.36 0.03 0.11 -0.04 1.99 2.44 1xhcA1 GLU 31 HG2 0.24 0.06 0.04 -0.04 2.34 2.64 1xhcA1 GLU 31 HG3 0.16 -0.08 0.04 -0.04 2.34 2.42 1xhcA1 PRO 32 HA 0.05 0.07 0.47 -0.51 4.44 4.52 1xhcA1 PRO 32 HB2 0.05 0.05 0.12 -0.04 2.28 2.46 1xhcA1 PRO 32 HB3 0.01 0.07 0.12 -0.04 2.02 2.19 1xhcA1 PRO 32 HG2 0.12 0.03 0.04 -0.04 2.03 2.17 1xhcA1 PRO 32 HG3 -0.10 0.07 0.10 -0.04 2.03 2.06 1xhcA1 PRO 32 HD2 0.29 0.02 0.20 -0.04 3.68 4.15 1xhcA1 PRO 32 HD3 -0.00 0.18 0.29 -0.04 3.65 4.07 1xhcA1 VAL 33 H 0.20 0.05 -0.53 -0.55 8.24 7.42 1xhcA1 VAL 33 HA 0.05 0.22 0.83 -0.75 4.13 4.47 1xhcA1 VAL 33 HB 0.19 0.12 -0.02 -0.04 2.12 2.37 1xhcA1 VAL 33 HG13 0.15 -0.02 -0.16 -0.04 0.97 0.90 1xhcA1 VAL 33 HG23 0.32 -0.02 -0.09 -0.04 0.95 1.11 1xhcA1 PRO 34 HA 0.09 0.08 0.41 -0.51 4.44 4.51 1xhcA1 PRO 34 HB2 0.37 0.14 0.05 -0.04 2.28 2.81 1xhcA1 PRO 34 HB3 0.06 -0.00 0.05 -0.04 2.02 2.09 1xhcA1 PRO 34 HG2 0.05 0.12 0.01 -0.04 2.03 2.17 1xhcA1 PRO 34 HG3 0.02 -0.05 0.06 -0.04 2.03 2.02 1xhcA1 PRO 34 HD2 -0.15 0.08 0.15 -0.04 3.68 3.72 1xhcA1 PRO 34 HD3 -0.03 0.16 0.18 -0.04 3.65 3.92 1xhcA1 TYR 35 H 0.36 0.08 0.11 -0.55 8.29 8.30 1xhcA1 TYR 35 HA -0.14 0.03 0.41 -0.75 4.56 4.11 1xhcA1 TYR 35 HB2 -0.43 0.06 0.13 -0.04 3.06 2.78 1xhcA1 TYR 35 HB3 -0.67 -0.01 0.12 -0.04 2.98 2.37 1xhcA1 TYR 35 HD2 -0.27 0.11 -0.09 -0.04 7.15 6.86 1xhcA1 TYR 35 HE2 -0.04 -0.09 -0.11 -0.04 6.85 6.57 1xhcA1 TYR 36 H -1.11 0.12 0.27 -0.55 8.29 7.02 1xhcA1 TYR 36 HA -0.74 0.38 0.78 -0.75 4.56 4.23 1xhcA1 TYR 36 HB2 -0.85 0.02 -0.05 -0.04 3.06 2.14 1xhcA1 TYR 36 HB3 -1.52 0.09 -0.13 -0.04 2.98 1.38 1xhcA1 TYR 36 HD2 -0.22 0.24 -0.29 -0.04 7.15 6.84 1xhcA1 TYR 36 HE2 -0.09 0.02 -0.01 -0.04 6.85 6.73 1xhcA1 SER 37 H -0.35 0.65 0.26 -0.55 8.46 8.47 1xhcA1 SER 37 HA -0.24 -0.02 0.65 -0.75 4.49 4.13 1xhcA1 SER 37 HB2 -0.04 0.06 0.11 -0.04 3.95 4.04 1xhcA1 SER 37 HB3 -0.13 0.20 0.24 -0.04 3.93 4.20 1xhcA1 LYS 38 H -0.09 0.15 0.29 -0.55 8.42 8.22 1xhcA1 LYS 38 HA 0.09 0.13 0.64 -0.75 4.32 4.42 1xhcA1 LYS 38 HB2 0.04 -0.05 0.20 -0.04 1.87 2.02 1xhcA1 LYS 38 HB3 0.09 0.01 0.03 -0.04 1.79 1.89 1xhcA1 LYS 38 HG2 0.12 0.05 0.10 -0.04 1.46 1.69 1xhcA1 LYS 38 HG3 -0.15 0.05 0.14 -0.04 1.46 1.45 1xhcA1 LYS 38 HD2 0.03 -0.11 0.11 -0.04 1.69 1.68 1xhcA1 LYS 38 HD3 0.08 0.05 0.11 -0.04 1.68 1.88 1xhcA1 LYS 38 HE2 0.05 -0.02 0.07 -0.04 2.99 3.05 1xhcA1 LYS 38 HE3 0.08 0.04 0.13 -0.04 2.99 3.20 1xhcA1 PRO 39 HA 0.13 0.08 0.57 -0.51 4.44 4.71 1xhcA1 PRO 39 HB2 0.06 0.11 -0.02 -0.04 2.28 2.39 1xhcA1 PRO 39 HB3 0.08 0.06 0.14 -0.04 2.02 2.26 1xhcA1 PRO 39 HG2 0.05 0.07 0.10 -0.04 2.03 2.22 1xhcA1 PRO 39 HG3 0.07 -0.04 0.14 -0.04 2.03 2.15 1xhcA1 PRO 39 HD2 0.03 0.08 0.17 -0.04 3.68 3.92 1xhcA1 PRO 39 HD3 0.06 0.04 0.23 -0.04 3.65 3.94 1xhcA1 MET 40 H 0.05 0.16 -0.62 -0.55 8.47 7.51 1xhcA1 MET 40 HA 0.23 0.17 0.68 -0.75 4.52 4.85 1xhcA1 MET 40 HB2 -0.01 0.00 0.01 -0.04 2.15 2.11 1xhcA1 MET 40 HB3 0.03 0.00 0.03 -0.04 2.03 2.05 1xhcA1 MET 40 HG2 -0.02 0.00 -0.08 -0.04 2.63 2.49 1xhcA1 MET 40 HG3 -0.00 0.00 -0.09 -0.04 2.56 2.43 1xhcA1 MET 40 HE3 -0.06 -0.01 -0.04 -0.04 2.10 1.96 1xhcA1 LEU 41 H 0.09 0.47 -0.27 -0.55 8.37 8.12 1xhcA1 LEU 41 HA 0.12 0.08 0.32 -0.75 4.35 4.12 1xhcA1 LEU 41 HB2 0.09 0.08 0.10 -0.04 1.64 1.87 1xhcA1 LEU 41 HB3 0.09 -0.04 -0.03 -0.04 1.64 1.61 1xhcA1 LEU 41 HG 0.07 0.12 0.18 -0.04 1.64 1.96 1xhcA1 LEU 41 HD13 0.12 -0.02 -0.14 -0.04 0.93 0.84 1xhcA1 LEU 41 HD23 -0.12 -0.02 -0.03 -0.04 0.89 0.67 1xhcA1 SER 42 H 0.09 0.17 -0.17 -0.55 8.46 8.01 1xhcA1 SER 42 HA 0.02 0.06 0.43 -0.75 4.49 4.25 1xhcA1 SER 42 HB2 0.01 0.05 -0.05 -0.04 3.95 3.91 1xhcA1 SER 42 HB3 -0.02 0.11 -0.20 -0.04 3.93 3.78 1xhcA1 HIS 43 H 0.18 0.13 -0.41 -0.55 8.41 7.76 1xhcA1 HIS 43 HA 0.29 0.10 0.40 -0.75 4.63 4.66 1xhcA1 HIS 43 HB2 0.10 0.21 0.09 -0.04 3.26 3.62 1xhcA1 HIS 43 HB3 0.16 -0.00 -0.14 -0.04 3.20 3.17 1xhcA1 HIS 43 HD2 0.05 0.00 0.05 -0.04 6.97 7.02 1xhcA1 HIS 43 HE1 -0.14 0.05 -0.08 -0.04 7.75 7.54 1xhcA1 TYR 44 H 0.28 0.36 -0.14 -0.55 8.29 8.25 1xhcA1 TYR 44 HA 0.05 0.16 0.53 -0.75 4.56 4.55 1xhcA1 TYR 44 HB2 -0.01 -0.00 -0.02 -0.04 3.06 2.99 1xhcA1 TYR 44 HB3 -0.01 0.07 0.16 -0.04 2.98 3.16 1xhcA1 TYR 44 HD2 -0.04 0.08 -0.06 -0.04 7.15 7.09 1xhcA1 TYR 44 HE2 -0.05 -0.07 -0.10 -0.04 6.85 6.58 1xhcA1 ILE 45 H -0.02 0.53 -0.05 -0.55 8.25 8.15 1xhcA1 ILE 45 HA -0.49 0.01 0.30 -0.75 4.18 3.25 1xhcA1 ILE 45 HB -0.08 0.02 0.13 -0.04 1.89 1.91 1xhcA1 ILE 45 HG12 -0.15 0.13 0.07 -0.04 1.49 1.50 1xhcA1 ILE 45 HG13 -0.03 0.07 0.05 -0.04 1.21 1.25 1xhcA1 ILE 45 HG23 -0.19 -0.00 -0.22 -0.04 0.93 0.48 1xhcA1 ILE 45 HD13 -0.02 -0.07 -0.11 -0.04 0.88 0.65 1xhcA1 ALA 46 H -0.04 0.43 -0.29 -0.55 8.40 7.96 1xhcA1 ALA 46 HA -0.07 0.09 0.43 -0.75 4.34 4.04 1xhcA1 ALA 46 HB3 0.04 -0.01 -0.09 -0.04 1.41 1.31 1xhcA1 GLY 47 H -0.12 0.31 -0.52 -0.55 8.43 7.55 1xhcA1 GLY 47 HA2 -0.09 0.02 0.24 -0.51 4.01 3.66 1xhcA1 GLY 47 HA3 -0.17 0.13 0.47 -0.51 4.01 3.93 1xhcA1 PHE 48 H 0.05 0.45 0.03 -0.55 8.34 8.32 1xhcA1 PHE 48 HA 0.05 0.13 0.47 -0.75 4.62 4.52 1xhcA1 PHE 48 HB2 0.19 -0.00 0.04 -0.04 3.15 3.33 1xhcA1 PHE 48 HB3 0.12 -0.07 -0.03 -0.04 3.06 3.03 1xhcA1 PHE 48 HD2 0.07 -0.05 -0.02 -0.04 7.28 7.25 1xhcA1 PHE 48 HE2 0.02 0.05 -0.04 -0.04 7.38 7.37 1xhcA1 PHE 48 HZ 0.03 0.03 -0.34 -0.04 7.32 6.99 1xhcA1 ILE 49 H 0.20 0.21 -0.10 -0.55 8.25 8.01 1xhcA1 ILE 49 HA 0.09 0.23 0.72 -0.75 4.18 4.46 1xhcA1 ILE 49 HB 0.05 0.02 -0.05 -0.04 1.89 1.87 1xhcA1 ILE 49 HG12 0.21 -0.07 -0.40 -0.04 1.49 1.19 1xhcA1 ILE 49 HG13 0.18 -0.01 -0.28 -0.04 1.21 1.06 1xhcA1 ILE 49 HG23 0.04 -0.01 -0.24 -0.04 0.93 0.69 1xhcA1 ILE 49 HD13 0.04 0.00 -0.18 -0.04 0.88 0.70 1xhcA1 PRO 50 HA 0.12 0.16 0.59 -0.51 4.44 4.80 1xhcA1 PRO 50 HB2 0.03 -0.15 0.02 -0.04 2.28 2.14 1xhcA1 PRO 50 HB3 0.04 0.12 0.10 -0.04 2.02 2.24 1xhcA1 PRO 50 HG2 0.02 -0.05 0.05 -0.04 2.03 2.01 1xhcA1 PRO 50 HG3 0.03 0.12 0.05 -0.04 2.03 2.19 1xhcA1 PRO 50 HD2 0.04 0.09 0.19 -0.04 3.68 3.96 1xhcA1 PRO 50 HD3 0.05 0.26 0.09 -0.04 3.65 4.01 1xhcA1 ARG 51 H 0.08 0.21 0.15 -0.55 8.46 8.34 1xhcA1 ARG 51 HA -0.59 0.08 0.35 -0.75 4.34 3.43 1xhcA1 ARG 51 HB2 -0.06 0.08 0.14 -0.04 1.90 2.02 1xhcA1 ARG 51 HB3 -0.06 -0.00 0.07 -0.04 1.80 1.76 1xhcA1 ARG 51 HG2 -0.21 -0.02 -0.08 -0.04 1.67 1.32 1xhcA1 ARG 51 HG3 -0.86 -0.00 0.04 -0.04 1.67 0.80 1xhcA1 ARG 51 HD2 -0.02 0.05 0.00 -0.04 3.22 3.21 1xhcA1 ARG 51 HD3 -0.05 0.01 -0.05 -0.04 3.22 3.09 1xhcA1 ASN 52 H 0.00 0.09 -0.26 -0.55 8.53 7.81 1xhcA1 ASN 52 HA 0.19 0.07 0.36 -0.75 4.76 4.63 1xhcA1 ASN 52 HB2 0.03 0.06 0.05 -0.04 2.88 2.97 1xhcA1 ASN 52 HB3 0.01 -0.01 0.06 -0.04 2.79 2.80 1xhcA1 ASN 52 HD21 0.00 0.02 -0.09 -0.04 7.03 6.93 1xhcA1 ASN 52 HD22 0.01 0.03 -0.17 -0.04 7.74 7.57 1xhcA1 ARG 53 H -0.01 0.35 -0.37 -0.55 8.46 7.88 1xhcA1 ARG 53 HA -0.02 0.11 0.33 -0.75 4.34 4.01 1xhcA1 LEU 54 H -0.13 0.37 -0.46 -0.55 8.37 7.60 1xhcA1 LEU 54 HA -0.19 0.01 0.50 -0.75 4.35 3.90 1xhcA1 LEU 54 HB2 -0.63 0.19 0.05 -0.04 1.64 1.21 1xhcA1 LEU 54 HB3 -0.50 -0.17 0.05 -0.04 1.64 0.98 1xhcA1 LEU 54 HG -0.25 0.08 -0.04 -0.04 1.64 1.39 1xhcA1 LEU 54 HD13 -0.61 -0.01 0.01 -0.04 0.93 0.28 1xhcA1 LEU 54 HD23 -0.08 0.02 -0.15 -0.04 0.89 0.63 1xhcA1 PHE 55 H 0.03 0.41 -0.39 -0.55 8.34 7.84 1xhcA1 PHE 55 HA -0.07 0.21 0.86 -0.75 4.62 4.86 1xhcA1 PHE 55 HB2 -0.06 0.10 0.16 -0.04 3.15 3.31 1xhcA1 PHE 55 HB3 -0.01 0.03 -0.02 -0.04 3.06 3.02 1xhcA1 PHE 55 HD2 -0.04 0.12 -0.10 -0.04 7.28 7.22 1xhcA1 PHE 55 HE2 -0.07 0.08 -0.16 -0.04 7.38 7.18 1xhcA1 PHE 55 HZ -0.29 -0.10 -0.09 -0.04 7.32 6.80 1xhcA1 PRO 56 HA -0.30 0.11 0.37 -0.51 4.44 4.11 1xhcA1 PRO 56 HB2 -1.34 0.01 -0.06 -0.04 2.28 0.85 1xhcA1 PRO 56 HB3 -0.33 0.01 0.04 -0.04 2.02 1.70 1xhcA1 PRO 56 HG2 0.15 -0.00 0.02 -0.04 2.03 2.16 1xhcA1 PRO 56 HG3 0.16 -0.06 -0.01 -0.04 2.03 2.09 1xhcA1 PRO 56 HD2 -0.01 0.32 0.27 -0.04 3.68 4.22 1xhcA1 PRO 56 HD3 -0.14 0.23 0.12 -0.04 3.65 3.82 1xhcA1 TYR 57 H 0.07 0.21 -0.11 -0.55 8.29 7.91 1xhcA1 TYR 57 HA -0.12 0.15 0.82 -0.75 4.56 4.67 1xhcA1 TYR 57 HB2 0.10 -0.01 -0.03 -0.04 3.06 3.08 1xhcA1 TYR 57 HB3 -0.27 -0.03 0.07 -0.04 2.98 2.71 1xhcA1 TYR 57 HD2 -0.99 0.01 -0.05 -0.04 7.15 6.07 1xhcA1 TYR 57 HE2 -0.28 -0.01 -0.08 -0.04 6.85 6.44 1xhcA1 SER 58 H 0.20 0.12 0.11 -0.55 8.46 8.34 1xhcA1 SER 58 HA 0.15 0.21 0.64 -0.75 4.49 4.74 1xhcA1 SER 58 HB2 0.10 -0.05 0.20 -0.04 3.95 4.16 1xhcA1 SER 58 HB3 0.09 0.14 0.11 -0.04 3.93 4.23 1xhcA1 LEU 59 H 0.13 0.21 0.18 -0.55 8.37 8.34 1xhcA1 LEU 59 HA 0.31 0.12 0.50 -0.75 4.35 4.52 1xhcA1 LEU 59 HB2 0.07 -0.01 0.17 -0.04 1.64 1.83 1xhcA1 LEU 59 HB3 0.06 0.07 0.05 -0.04 1.64 1.78 1xhcA1 LEU 59 HG 0.03 -0.03 0.06 -0.04 1.64 1.66 1xhcA1 LEU 59 HD13 -0.01 0.02 0.06 -0.04 0.93 0.95 1xhcA1 LEU 59 HD23 -0.12 0.01 0.03 -0.04 0.89 0.77 1xhcA1 ASP 60 H 0.17 0.07 -0.13 -0.55 8.40 7.97 1xhcA1 ASP 60 HA 0.12 0.12 0.46 -0.75 4.63 4.58 1xhcA1 ASP 60 HB2 0.15 -0.04 0.03 -0.04 2.71 2.82 1xhcA1 ASP 60 HB3 0.12 0.07 0.02 -0.04 2.70 2.87 1xhcA1 TRP 61 H 0.44 0.25 -0.50 -0.55 7.97 7.61 1xhcA1 TRP 61 HA 0.07 0.11 0.53 -0.75 4.62 4.57 1xhcA1 TRP 61 HB2 0.17 -0.12 0.08 -0.04 3.23 3.32 1xhcA1 TRP 61 HB3 0.13 0.10 0.00 -0.04 3.23 3.42 1xhcA1 TRP 61 HD1 0.09 -0.02 0.01 -0.04 7.22 7.26 1xhcA1 TRP 61 HE1 0.05 0.03 -0.02 -0.04 10.20 10.22 1xhcA1 TRP 61 HE3 -0.42 -0.01 -0.22 -0.04 7.59 6.90 1xhcA1 TRP 61 HZ2 -0.10 0.02 -0.04 -0.04 7.44 7.29 1xhcA1 TRP 61 HZ3 -0.77 -0.02 -0.08 -0.04 7.13 6.22 1xhcA1 TRP 61 HH2 -0.45 0.01 -0.04 -0.04 7.19 6.67 1xhcA1 TYR 62 H 0.55 0.22 -0.13 -0.55 8.29 8.38 1xhcA1 TYR 62 HA -0.04 0.05 0.51 -0.75 4.56 4.32 1xhcA1 TYR 62 HB2 0.10 0.16 0.19 -0.04 3.06 3.47 1xhcA1 TYR 62 HB3 0.06 0.17 0.02 -0.04 2.98 3.19 1xhcA1 TYR 62 HD2 0.20 0.07 0.01 -0.04 7.15 7.39 1xhcA1 TYR 62 HE2 0.29 0.01 -0.06 -0.04 6.85 7.05 1xhcA1 ARG 63 H 0.17 0.26 -0.21 -0.55 8.46 8.12 1xhcA1 ARG 63 HA 0.03 0.07 0.40 -0.75 4.34 4.09 1xhcA1 ARG 63 HB2 0.06 0.15 0.23 -0.04 1.90 2.29 1xhcA1 ARG 63 HB3 0.02 0.00 0.03 -0.04 1.80 1.82 1xhcA1 ARG 63 HG2 0.05 0.02 0.03 -0.04 1.67 1.72 1xhcA1 ARG 63 HG3 0.10 0.17 0.07 -0.04 1.67 1.98 1xhcA1 LYS 64 H -0.04 0.61 0.03 -0.55 8.42 8.47 1xhcA1 ARG 65 H -0.36 0.26 -0.60 -0.55 8.46 7.20 1xhcA1 ARG 65 HA -0.36 0.09 0.60 -0.75 4.34 3.92 1xhcA1 ARG 65 HB2 -0.49 0.02 0.09 -0.04 1.90 1.49 1xhcA1 ARG 65 HB3 -0.46 -0.03 0.08 -0.04 1.80 1.35 1xhcA1 ARG 65 HG2 -1.80 0.23 0.02 -0.04 1.67 0.08 1xhcA1 ARG 65 HG3 -1.70 -0.12 -0.02 -0.04 1.67 -0.20 1xhcA1 ARG 65 HD2 -0.68 0.03 -0.13 -0.04 3.22 2.39 1xhcA1 ARG 65 HD3 -1.10 -0.08 -0.03 -0.04 3.22 1.96 1xhcA1 GLY 66 H -0.12 0.51 -0.17 -0.55 8.43 8.10 1xhcA1 GLY 66 HA2 -0.05 -0.03 0.30 -0.51 4.01 3.72 1xhcA1 GLY 66 HA3 -0.08 0.12 0.56 -0.51 4.01 4.10 1xhcA1 ILE 67 H -0.04 0.48 -0.02 -0.55 8.25 8.11 1xhcA1 ILE 67 HA 0.01 0.25 0.79 -0.75 4.18 4.49 1xhcA1 ILE 67 HB 0.15 -0.09 0.09 -0.04 1.89 1.99 1xhcA1 ILE 67 HG12 -0.06 0.04 -0.17 -0.04 1.49 1.27 1xhcA1 ILE 67 HG13 -0.12 0.10 -0.34 -0.04 1.21 0.81 1xhcA1 ILE 67 HG23 0.18 -0.03 -0.28 -0.04 0.93 0.75 1xhcA1 ILE 67 HD13 -0.23 -0.03 -0.13 -0.04 0.88 0.46 1xhcA1 GLU 68 H 0.03 0.58 0.29 -0.55 8.60 8.95 1xhcA1 GLU 68 HA 0.03 0.03 0.71 -0.75 4.29 4.31 1xhcA1 GLU 68 HB2 0.02 0.04 0.08 -0.04 2.09 2.19 1xhcA1 GLU 68 HB3 0.03 0.06 0.23 -0.04 1.99 2.26 1xhcA1 GLU 68 HG2 0.02 -0.07 -0.31 -0.04 2.34 1.94 1xhcA1 GLU 68 HG3 0.01 -0.01 -0.08 -0.04 2.34 2.23 1xhcA1 ILE 69 H 0.00 0.21 0.14 -0.55 8.25 8.05 1xhcA1 ILE 69 HA 0.00 0.14 0.86 -0.75 4.18 4.43 1xhcA1 ILE 69 HB -0.14 0.04 -0.11 -0.04 1.89 1.64 1xhcA1 ILE 69 HG12 -0.73 -0.07 -0.08 -0.04 1.49 0.58 1xhcA1 ILE 69 HG13 -0.19 -0.02 -0.31 -0.04 1.21 0.65 1xhcA1 ILE 69 HG23 -0.19 0.00 0.12 -0.04 0.93 0.82 1xhcA1 ILE 69 HD13 -0.04 0.01 -0.13 -0.04 0.88 0.68 1xhcA1 ARG 70 H 0.00 0.91 0.28 -0.55 8.46 9.10 1xhcA1 ARG 70 HA -0.01 0.12 0.88 -0.75 4.34 4.58 1xhcA1 ARG 70 HB2 0.02 0.04 0.21 -0.04 1.90 2.12 1xhcA1 ARG 70 HB3 0.01 -0.02 0.01 -0.04 1.80 1.77 1xhcA1 ARG 70 HG2 0.01 0.03 -0.11 -0.04 1.67 1.56 1xhcA1 ARG 70 HG3 0.01 -0.06 -0.38 -0.04 1.67 1.20 1xhcA1 ARG 70 HD2 0.02 0.02 -0.13 -0.04 3.22 3.09 1xhcA1 ARG 70 HD3 0.02 -0.01 -0.15 -0.04 3.22 3.05 1xhcA1 LEU 71 H -0.01 0.19 0.05 -0.55 8.37 8.05 1xhcA1 LEU 71 HA 0.02 0.18 0.66 -0.75 4.35 4.46 1xhcA1 LEU 71 HB2 -0.01 0.02 -0.05 -0.04 1.64 1.56 1xhcA1 LEU 71 HB3 0.02 0.02 -0.00 -0.04 1.64 1.64 1xhcA1 LEU 71 HG -0.07 -0.02 -0.25 -0.04 1.64 1.26 1xhcA1 LEU 71 HD13 -0.04 -0.02 -0.31 -0.04 0.93 0.53 1xhcA1 LEU 71 HD23 -0.00 0.01 -0.24 -0.04 0.89 0.62 1xhcA1 ALA 72 H 0.04 0.41 -0.23 -0.55 8.40 8.06 1xhcA1 ALA 72 HA 0.02 0.21 0.08 -0.75 4.34 3.90 1xhcA1 ALA 72 HB3 0.01 0.00 0.05 -0.04 1.41 1.43 1xhcA1 GLU 73 H 0.02 0.46 -0.24 -0.55 8.60 8.30 1xhcA1 GLU 73 HA 0.01 0.08 0.79 -0.75 4.29 4.41 1xhcA1 GLU 73 HB2 0.01 0.22 -0.40 -0.04 2.09 1.88 1xhcA1 GLU 73 HB3 0.02 0.06 -0.15 -0.04 1.99 1.88 1xhcA1 GLU 73 HG2 0.02 -0.06 -0.36 -0.04 2.34 1.90 1xhcA1 GLU 73 HG3 0.01 -0.13 -0.04 -0.04 2.34 2.14 1xhcA1 GLU 74 H 0.01 0.17 0.07 -0.55 8.60 8.31 1xhcA1 GLU 74 HA 0.02 0.06 0.67 -0.75 4.29 4.28 1xhcA1 GLU 74 HB2 0.01 0.01 0.00 -0.04 2.09 2.08 1xhcA1 GLU 74 HB3 0.01 0.01 0.00 -0.04 1.99 1.97 1xhcA1 GLU 74 HG2 0.02 0.11 -0.05 -0.04 2.34 2.39 1xhcA1 GLU 74 HG3 0.02 -0.08 -0.02 -0.04 2.34 2.23 1xhcA1 ALA 75 H 0.02 0.11 0.08 -0.55 8.40 8.07 1xhcA1 ALA 75 HA 0.02 0.18 0.71 -0.75 4.34 4.50 1xhcA1 ALA 75 HB3 0.02 0.00 -0.02 -0.04 1.41 1.37 1xhcA1 LYS 76 H 0.02 0.75 0.39 -0.55 8.42 9.02 1xhcA1 LYS 76 HA 0.02 0.07 0.59 -0.75 4.32 4.25 1xhcA1 LYS 76 HB2 0.02 0.06 -0.04 -0.04 1.87 1.86 1xhcA1 LYS 76 HB3 0.01 -0.02 -0.02 -0.04 1.79 1.72 1xhcA1 LYS 76 HG2 0.02 0.02 -0.11 -0.04 1.46 1.35 1xhcA1 LYS 76 HG3 0.01 0.05 -0.22 -0.04 1.46 1.26 1xhcA1 LYS 76 HD2 0.01 0.01 -0.11 -0.04 1.69 1.55 1xhcA1 LYS 76 HD3 0.01 -0.06 -0.32 -0.04 1.68 1.27 1xhcA1 LYS 76 HE2 0.01 0.01 -0.09 -0.04 2.99 2.88 1xhcA1 LYS 76 HE3 0.01 0.03 -0.06 -0.04 2.99 2.93 1xhcA1 LEU 77 H 0.02 0.35 0.25 -0.55 8.37 8.44 1xhcA1 LEU 77 HA 0.02 0.17 0.66 -0.75 4.35 4.44 1xhcA1 LEU 77 HB2 0.02 0.07 -0.36 -0.04 1.64 1.33 1xhcA1 LEU 77 HB3 0.02 -0.07 -0.07 -0.04 1.64 1.48 1xhcA1 LEU 77 HG 0.02 0.04 -0.22 -0.04 1.64 1.45 1xhcA1 LEU 77 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 1xhcA1 LEU 77 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.78 1xhcA1 ILE 78 H 0.02 0.29 0.13 -0.55 8.25 8.14 1xhcA1 ILE 78 HA 0.07 0.16 0.93 -0.75 4.18 4.58 1xhcA1 ILE 78 HB 0.02 0.04 0.14 -0.04 1.89 2.05 1xhcA1 ILE 78 HG12 -0.02 0.03 -0.12 -0.04 1.49 1.33 1xhcA1 ILE 78 HG13 0.01 -0.10 -0.27 -0.04 1.21 0.80 1xhcA1 ILE 78 HG23 0.06 0.01 -0.21 -0.04 0.93 0.74 1xhcA1 ILE 78 HD13 -0.03 0.00 -0.15 -0.04 0.88 0.67 1xhcA1 ASP 79 H 0.10 0.70 0.20 -0.55 8.40 8.86 1xhcA1 ASP 79 HA 0.04 0.11 0.75 -0.75 4.63 4.78 1xhcA1 ASP 79 HB2 0.03 0.03 0.02 -0.04 2.71 2.76 1xhcA1 ASP 79 HB3 0.04 -0.06 0.23 -0.04 2.70 2.87 1xhcA1 ARG 80 H 0.04 0.32 0.11 -0.55 8.46 8.38 1xhcA1 ARG 80 HA 0.14 0.11 0.40 -0.75 4.34 4.24 1xhcA1 ARG 80 HB2 0.02 -0.01 0.09 -0.04 1.90 1.97 1xhcA1 ARG 80 HB3 0.04 0.05 0.03 -0.04 1.80 1.88 1xhcA1 ARG 80 HG2 0.07 -0.00 -0.06 -0.04 1.67 1.64 1xhcA1 ARG 80 HG3 0.05 -0.00 -0.08 -0.04 1.67 1.60 1xhcA1 ARG 80 HD2 -0.01 -0.04 -0.04 -0.04 3.22 3.09 1xhcA1 ARG 80 HD3 0.00 0.16 0.10 -0.04 3.22 3.44 1xhcA1 GLY 81 H 0.01 0.02 -0.06 -0.55 8.43 7.86 1xhcA1 GLY 81 HA2 -0.01 0.07 0.44 -0.51 4.01 4.01 1xhcA1 GLY 81 HA3 -0.00 -0.01 0.26 -0.51 4.01 3.75 1xhcA1 ARG 82 H -0.02 0.15 -0.50 -0.55 8.46 7.54 1xhcA1 ARG 82 HA -0.05 0.28 0.30 -0.75 4.34 4.12 1xhcA1 ARG 82 HB2 -0.02 -0.08 -0.00 -0.04 1.90 1.76 1xhcA1 ARG 82 HB3 -0.04 0.02 -0.08 -0.04 1.80 1.66 1xhcA1 ARG 82 HG2 -0.02 0.08 -0.11 -0.04 1.67 1.58 1xhcA1 ARG 82 HG3 -0.01 -0.07 -0.16 -0.04 1.67 1.38 1xhcA1 ARG 82 HD2 -0.01 0.00 -0.06 -0.04 3.22 3.12 1xhcA1 ARG 82 HD3 -0.01 -0.04 -0.06 -0.04 3.22 3.07 1xhcA1 LYS 83 H -0.24 0.19 0.11 -0.55 8.42 7.92 1xhcA1 LYS 83 HA -0.14 0.11 0.29 -0.75 4.32 3.82 1xhcA1 LYS 83 HB2 -1.09 0.12 0.24 -0.04 1.87 1.10 1xhcA1 LYS 83 HB3 -0.49 -0.01 0.06 -0.04 1.79 1.31 1xhcA1 LYS 83 HG2 -0.12 0.18 -0.04 -0.04 1.46 1.43 1xhcA1 LYS 83 HG3 -0.21 -0.05 0.04 -0.04 1.46 1.20 1xhcA1 LYS 83 HD2 -0.07 -0.01 0.02 -0.04 1.69 1.59 1xhcA1 LYS 83 HD3 -0.06 -0.04 0.03 -0.04 1.68 1.56 1xhcA1 LYS 83 HE2 -0.10 -0.09 0.09 -0.04 2.99 2.86 1xhcA1 LYS 83 HE3 -0.30 0.23 0.23 -0.04 2.99 3.11 1xhcA1 VAL 84 H 0.01 0.40 0.22 -0.55 8.24 8.32 1xhcA1 VAL 84 HA 0.04 0.28 0.89 -0.75 4.13 4.58 1xhcA1 VAL 84 HB 0.03 -0.05 -0.24 -0.04 2.12 1.81 1xhcA1 VAL 84 HG13 -0.04 0.02 -0.43 -0.04 0.97 0.48 1xhcA1 VAL 84 HG23 0.02 -0.03 -0.19 -0.04 0.95 0.71 1xhcA1 VAL 85 H 0.15 0.76 0.25 -0.55 8.24 8.85 1xhcA1 VAL 85 HA 0.10 0.15 1.06 -0.75 4.13 4.69 1xhcA1 VAL 85 HB 0.07 0.01 0.10 -0.04 2.12 2.25 1xhcA1 VAL 85 HG13 0.03 -0.01 -0.21 -0.04 0.97 0.74 1xhcA1 VAL 85 HG23 0.06 0.02 -0.12 -0.04 0.95 0.87 1xhcA1 ILE 86 H 0.05 0.69 0.30 -0.55 8.25 8.73 1xhcA1 ILE 86 HA 0.03 0.20 0.86 -0.75 4.18 4.51 1xhcA1 ILE 86 HB 0.03 -0.12 0.21 -0.04 1.89 1.97 1xhcA1 ILE 86 HG12 0.02 0.04 -0.10 -0.04 1.49 1.42 1xhcA1 ILE 86 HG13 0.04 -0.10 -0.21 -0.04 1.21 0.89 1xhcA1 ILE 86 HG23 0.02 0.03 -0.07 -0.04 0.93 0.86 1xhcA1 ILE 86 HD13 0.02 -0.01 -0.12 -0.04 0.88 0.73 1xhcA1 THR 87 H 0.02 0.82 0.37 -0.55 8.28 8.95 1xhcA1 THR 87 HA 0.02 0.19 1.02 -0.75 4.39 4.87 1xhcA1 THR 87 HB 0.02 -0.05 0.03 -0.04 4.32 4.28 1xhcA1 THR 87 HG23 0.02 0.02 -0.31 -0.04 1.22 0.91 1xhcA1 GLU 88 H 0.01 0.20 0.20 -0.55 8.60 8.47 1xhcA1 GLU 88 HA 0.01 0.18 0.75 -0.75 4.29 4.47 1xhcA1 GLU 88 HB2 0.01 0.04 0.12 -0.04 2.09 2.22 1xhcA1 GLU 88 HB3 0.01 -0.01 0.13 -0.04 1.99 2.07 1xhcA1 GLU 88 HG2 0.01 0.07 -0.18 -0.04 2.34 2.20 1xhcA1 GLU 88 HG3 0.00 0.01 0.02 -0.04 2.34 2.34 1xhcA1 LYS 89 H 0.01 0.00 -0.06 -0.55 8.42 7.82 1xhcA1 LYS 89 HA 0.01 0.17 0.62 -0.75 4.32 4.37 1xhcA1 LYS 89 HB2 0.01 -0.03 -0.04 -0.04 1.87 1.77 1xhcA1 LYS 89 HB3 0.01 0.04 0.05 -0.04 1.79 1.85 1xhcA1 LYS 89 HG2 0.01 0.03 -0.04 -0.04 1.46 1.42 1xhcA1 LYS 89 HG3 0.01 -0.11 0.03 -0.04 1.46 1.35 1xhcA1 LYS 89 HD2 0.01 -0.00 -0.06 -0.04 1.69 1.59 1xhcA1 LYS 89 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.63 1xhcA1 LYS 89 HE2 0.00 -0.07 0.03 -0.04 2.99 2.92 1xhcA1 LYS 89 HE3 0.01 0.17 -0.00 -0.04 2.99 3.12 1xhcA1 GLY 90 H 0.01 0.05 -0.36 -0.55 8.43 7.59 1xhcA1 GLY 90 HA2 0.01 0.08 0.15 -0.51 4.01 3.74 1xhcA1 GLY 90 HA3 0.01 0.14 0.64 -0.51 4.01 4.29 1xhcA1 GLU 91 H 0.01 0.27 0.15 -0.55 8.60 8.49 1xhcA1 GLU 91 HA 0.03 0.27 0.99 -0.75 4.29 4.83 1xhcA1 GLU 91 HB2 0.01 0.02 0.02 -0.04 2.09 2.11 1xhcA1 GLU 91 HB3 0.02 -0.01 -0.10 -0.04 1.99 1.86 1xhcA1 GLU 91 HG2 0.02 0.03 -0.20 -0.04 2.34 2.15 1xhcA1 GLU 91 HG3 0.01 -0.10 -0.27 -0.04 2.34 1.95 1xhcA1 VAL 92 H 0.05 0.52 0.24 -0.55 8.24 8.50 1xhcA1 VAL 92 HA 0.04 0.24 0.90 -0.75 4.13 4.55 1xhcA1 VAL 92 HB 0.07 -0.10 0.09 -0.04 2.12 2.14 1xhcA1 VAL 92 HG13 0.05 0.04 -0.11 -0.04 0.97 0.92 1xhcA1 VAL 92 HG23 0.03 0.01 -0.29 -0.04 0.95 0.66 1xhcA1 PRO 93 HA -0.03 0.18 0.66 -0.51 4.44 4.74 1xhcA1 PRO 93 HB2 -0.03 0.06 -0.02 -0.04 2.28 2.25 1xhcA1 PRO 93 HB3 -0.03 0.03 0.05 -0.04 2.02 2.03 1xhcA1 PRO 93 HG2 0.01 0.03 0.06 -0.04 2.03 2.10 1xhcA1 PRO 93 HG3 -0.00 0.04 0.04 -0.04 2.03 2.07 1xhcA1 PRO 93 HD2 0.03 0.09 0.22 -0.04 3.68 3.98 1xhcA1 PRO 93 HD3 0.02 0.17 0.06 -0.04 3.65 3.86 1xhcA1 TYR 94 H -0.31 0.65 0.35 -0.55 8.29 8.43 1xhcA1 TYR 94 HA -0.00 0.10 0.74 -0.75 4.56 4.65 1xhcA1 TYR 94 HB2 0.00 0.11 -0.19 -0.04 3.06 2.94 1xhcA1 TYR 94 HB3 0.01 -0.02 -0.28 -0.04 2.98 2.64 1xhcA1 TYR 94 HD2 0.01 -0.00 -0.61 -0.04 7.15 6.51 1xhcA1 TYR 94 HE2 0.01 0.04 -0.33 -0.04 6.85 6.52 1xhcA1 ASP 95 H 0.10 0.40 0.31 -0.55 8.40 8.67 1xhcA1 ASP 95 HA 0.00 0.14 0.90 -0.75 4.63 4.92 1xhcA1 ASP 95 HB2 0.02 0.07 0.20 -0.04 2.71 2.97 1xhcA1 ASP 95 HB3 0.02 0.01 0.11 -0.04 2.70 2.80 1xhcA1 THR 96 H 0.10 0.55 0.36 -0.55 8.28 8.74 1xhcA1 THR 96 HA 0.17 0.26 0.90 -0.75 4.39 4.97 1xhcA1 THR 96 HB -0.08 -0.03 0.11 -0.04 4.32 4.28 1xhcA1 THR 96 HG23 0.04 -0.01 -0.16 -0.04 1.22 1.05 1xhcA1 LEU 97 H -0.03 0.72 0.30 -0.55 8.37 8.82 1xhcA1 LEU 97 HA -0.21 0.22 0.99 -0.75 4.35 4.59 1xhcA1 LEU 97 HB2 -1.60 0.02 -0.08 -0.04 1.64 -0.07 1xhcA1 LEU 97 HB3 -0.47 0.04 0.15 -0.04 1.64 1.32 1xhcA1 LEU 97 HG -0.21 -0.07 -0.31 -0.04 1.64 1.00 1xhcA1 LEU 97 HD13 -0.27 0.04 -0.13 -0.04 0.93 0.53 1xhcA1 LEU 97 HD23 -0.39 -0.02 -0.15 -0.04 0.89 0.30 1xhcA1 VAL 98 H -0.07 0.83 0.36 -0.55 8.24 8.81 1xhcA1 VAL 98 HA 0.05 0.19 0.93 -0.75 4.13 4.54 1xhcA1 VAL 98 HB -0.05 -0.05 0.03 -0.04 2.12 2.02 1xhcA1 VAL 98 HG13 -0.02 -0.03 -0.28 -0.04 0.97 0.60 1xhcA1 VAL 98 HG23 -0.09 0.04 -0.22 -0.04 0.95 0.64 1xhcA1 LEU 99 H 0.02 0.84 0.29 -0.55 8.37 8.98 1xhcA1 LEU 99 HA -0.00 0.07 0.96 -0.75 4.35 4.61 1xhcA1 LEU 99 HB2 0.03 0.03 0.28 -0.04 1.64 1.94 1xhcA1 LEU 99 HB3 0.02 -0.11 0.11 -0.04 1.64 1.62 1xhcA1 LEU 99 HG -0.02 0.16 -0.01 -0.04 1.64 1.73 1xhcA1 LEU 99 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.81 1xhcA1 LEU 99 HD23 -0.04 0.00 -0.14 -0.04 0.89 0.67 1xhcA1 ALA 100 H 0.01 0.74 0.27 -0.55 8.40 8.88 1xhcA1 ALA 100 HA 0.03 0.25 0.82 -0.75 4.34 4.68 1xhcA1 ALA 100 HB3 0.01 -0.01 0.05 -0.04 1.41 1.42 1xhcA1 THR 101 H 0.03 0.20 -0.01 -0.55 8.28 7.96 1xhcA1 THR 101 HA 0.04 0.07 0.38 -0.75 4.39 4.12 1xhcA1 THR 101 HB 0.03 -0.03 0.15 -0.04 4.32 4.43 1xhcA1 THR 101 HG23 0.02 -0.02 0.03 -0.04 1.22 1.21 1xhcA1 GLY 102 H 0.05 -0.03 -0.32 -0.55 8.43 7.59 1xhcA1 GLY 102 HA2 0.06 -0.19 0.27 -0.51 4.01 3.64 1xhcA1 GLY 102 HA3 0.06 0.05 0.32 -0.51 4.01 3.94 1xhcA1 ALA 103 H 0.06 0.18 0.23 -0.55 8.40 8.33 1xhcA1 ALA 103 HA 0.05 0.15 0.76 -0.75 4.34 4.55 1xhcA1 ALA 103 HB3 0.06 0.02 -0.21 -0.04 1.41 1.23 1xhcA1 ARG 104 H 0.04 0.74 0.28 -0.55 8.46 8.97 1xhcA1 ARG 104 HA 0.05 0.09 0.93 -0.75 4.34 4.65 1xhcA1 ARG 104 HB2 0.03 0.07 0.04 -0.04 1.90 2.01 1xhcA1 ARG 104 HB3 0.03 0.10 0.04 -0.04 1.80 1.93 1xhcA1 ARG 104 HG2 0.04 -0.04 0.02 -0.04 1.67 1.66 1xhcA1 ARG 104 HG3 0.04 -0.06 -0.15 -0.04 1.67 1.46 1xhcA1 ARG 104 HD2 0.03 0.00 -0.00 -0.04 3.22 3.21 1xhcA1 ARG 104 HD3 0.03 -0.04 -0.03 -0.04 3.22 3.15 1xhcA1 ALA 105 H 0.04 0.06 0.10 -0.55 8.40 8.04 1xhcA1 ALA 105 HA 0.01 0.10 0.64 -0.75 4.34 4.35 1xhcA1 ALA 105 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 1xhcA1 ARG 106 H 0.01 0.61 0.26 -0.55 8.46 8.78 1xhcA1 ARG 106 HA 0.01 0.04 0.51 -0.75 4.34 4.14 1xhcA1 ARG 106 HB2 0.01 -0.01 -0.31 -0.04 1.90 1.54 1xhcA1 ARG 106 HB3 0.00 -0.10 -0.14 -0.04 1.80 1.51 1xhcA1 ARG 106 HG2 0.00 0.10 -0.30 -0.04 1.67 1.43 1xhcA1 ARG 106 HG3 0.01 0.00 -0.07 -0.04 1.67 1.57 1xhcA1 GLU 107 H 0.01 0.11 0.09 -0.55 8.60 8.27 1xhcA1 GLU 107 HA 0.00 0.10 0.51 -0.75 4.29 4.16 1xhcA1 GLU 107 HB2 0.01 -0.05 0.05 -0.04 2.09 2.05 1xhcA1 GLU 107 HB3 0.00 0.14 -0.05 -0.04 1.99 2.04 1xhcA1 GLU 107 HG2 0.01 0.04 0.00 -0.04 2.34 2.35 1xhcA1 GLU 107 HG3 0.01 -0.02 0.00 -0.04 2.34 2.29 1xhcA1 PRO 108 HA 0.00 0.04 0.46 -0.51 4.44 4.43 1xhcA1 PRO 108 HB2 0.01 -0.06 -0.03 -0.04 2.28 2.16 1xhcA1 PRO 108 HB3 0.00 0.01 0.05 -0.04 2.02 2.04 1xhcA1 PRO 108 HG2 0.00 0.09 0.10 -0.04 2.03 2.18 1xhcA1 PRO 108 HG3 0.00 0.04 0.02 -0.04 2.03 2.05 1xhcA1 PRO 108 HD2 0.00 0.10 0.17 -0.04 3.68 3.91 1xhcA1 PRO 108 HD3 0.00 0.16 0.15 -0.04 3.65 3.92 1xhcA1 GLN 109 H 0.00 0.11 0.09 -0.55 8.47 8.13 1xhcA1 GLN 109 HA 0.00 0.23 0.84 -0.75 4.36 4.68 1xhcA1 ILE 110 H 0.01 0.02 -0.16 -0.55 8.25 7.57 1xhcA1 ILE 110 HA 0.01 0.18 0.64 -0.75 4.18 4.26 1xhcA1 ILE 110 HB 0.02 0.15 -0.06 -0.04 1.89 1.96 1xhcA1 ILE 110 HG12 0.02 -0.12 -0.16 -0.04 1.49 1.19 1xhcA1 ILE 110 HG13 0.03 0.07 -0.58 -0.04 1.21 0.69 1xhcA1 ILE 110 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.77 1xhcA1 ILE 110 HD13 0.02 -0.01 -0.27 -0.04 0.88 0.58 1xhcA1 LYS 111 H 0.02 0.23 0.17 -0.55 8.42 8.28 1xhcA1 LYS 111 HA 0.03 0.02 0.63 -0.75 4.32 4.25 1xhcA1 LYS 111 HB2 0.04 -0.00 0.22 -0.04 1.87 2.09 1xhcA1 LYS 111 HB3 0.04 0.02 0.11 -0.04 1.79 1.91 1xhcA1 LYS 111 HG2 0.02 -0.00 0.13 -0.04 1.46 1.56 1xhcA1 LYS 111 HG3 0.02 0.08 0.21 -0.04 1.46 1.73 1xhcA1 LYS 111 HD2 0.02 -0.02 0.04 -0.04 1.69 1.70 1xhcA1 LYS 111 HD3 0.01 -0.00 0.05 -0.04 1.68 1.70 1xhcA1 LYS 111 HE2 0.01 0.01 0.04 -0.04 2.99 3.01 1xhcA1 LYS 111 HE3 0.02 0.09 0.04 -0.04 2.99 3.10 1xhcA1 GLY 112 H 0.05 0.12 0.23 -0.55 8.43 8.28 1xhcA1 GLY 112 HA2 0.18 -0.00 0.31 -0.51 4.01 3.99 1xhcA1 GLY 112 HA3 0.21 0.40 0.62 -0.51 4.01 4.73 1xhcA1 LYS 113 H 0.02 0.34 -0.04 -0.55 8.42 8.19 1xhcA1 LYS 113 HA 0.03 0.03 0.28 -0.75 4.32 3.90 1xhcA1 LYS 113 HB2 -0.00 0.09 0.01 -0.04 1.87 1.93 1xhcA1 LYS 113 HB3 0.01 0.07 -0.07 -0.04 1.79 1.75 1xhcA1 LYS 113 HG2 -0.02 -0.19 0.06 -0.04 1.46 1.26 1xhcA1 LYS 113 HG3 -0.03 0.01 -0.19 -0.04 1.46 1.22 1xhcA1 LYS 113 HD2 -0.01 0.22 0.05 -0.04 1.69 1.92 1xhcA1 LYS 113 HD3 -0.00 0.05 -0.07 -0.04 1.68 1.62 1xhcA1 LYS 113 HE2 -0.02 -0.06 -0.02 -0.04 2.99 2.84 1xhcA1 LYS 113 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 1xhcA1 GLU 114 H -0.11 0.00 -0.32 -0.55 8.60 7.63 1xhcA1 GLU 114 HA -0.12 0.12 0.42 -0.75 4.29 3.96 1xhcA1 GLU 114 HB2 -0.23 0.04 0.11 -0.04 2.09 1.96 1xhcA1 GLU 114 HB3 -0.17 -0.05 0.07 -0.04 1.99 1.80 1xhcA1 GLU 114 HG2 -1.18 0.12 -0.41 -0.04 2.34 0.83 1xhcA1 GLU 114 HG3 -0.50 0.02 -0.08 -0.04 2.34 1.74 1xhcA1 TYR 115 H -0.02 0.40 -0.56 -0.55 8.29 7.56 1xhcA1 TYR 115 HA -0.00 0.15 0.78 -0.75 4.56 4.73 1xhcA1 TYR 115 HB2 -0.00 0.08 -0.05 -0.04 3.06 3.05 1xhcA1 TYR 115 HB3 -0.00 0.11 0.05 -0.04 2.98 3.09 1xhcA1 TYR 115 HD2 0.01 0.13 -0.07 -0.04 7.15 7.17 1xhcA1 TYR 115 HE2 0.01 -0.00 -0.03 -0.04 6.85 6.78 1xhcA1 LEU 116 H 0.03 0.45 -0.10 -0.55 8.37 8.20 1xhcA1 LEU 116 HA 0.03 0.20 0.81 -0.75 4.35 4.64 1xhcA1 LEU 116 HB2 0.01 0.05 0.11 -0.04 1.64 1.77 1xhcA1 LEU 116 HB3 0.01 -0.07 -0.03 -0.04 1.64 1.51 1xhcA1 LEU 116 HG 0.06 0.03 -0.02 -0.04 1.64 1.66 1xhcA1 LEU 116 HD13 0.02 -0.04 -0.09 -0.04 0.93 0.77 1xhcA1 LEU 116 HD23 0.03 0.01 -0.26 -0.04 0.89 0.64 1xhcA1 LEU 117 H 0.00 0.69 0.45 -0.55 8.37 8.97 1xhcA1 LEU 117 HA 0.00 0.12 0.85 -0.75 4.35 4.56 1xhcA1 LEU 117 HB2 -0.01 0.01 0.15 -0.04 1.64 1.75 1xhcA1 LEU 117 HB3 -0.00 -0.02 0.10 -0.04 1.64 1.68 1xhcA1 LEU 117 HG 0.01 0.12 -0.02 -0.04 1.64 1.70 1xhcA1 LEU 117 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.81 1xhcA1 LEU 117 HD23 0.01 0.01 -0.05 -0.04 0.89 0.81 1xhcA1 THR 118 H 0.01 0.17 0.24 -0.55 8.28 8.15 1xhcA1 THR 118 HA 0.00 0.31 0.89 -0.75 4.39 4.83 1xhcA1 THR 118 HB 0.01 -0.09 0.15 -0.04 4.32 4.35 1xhcA1 THR 118 HG23 0.00 0.06 -0.11 -0.04 1.22 1.13 1xhcA1 LEU 119 H 0.01 0.31 0.17 -0.55 8.37 8.31 1xhcA1 LEU 119 HA 0.03 0.09 0.91 -0.75 4.35 4.62 1xhcA1 LEU 119 HB2 0.00 0.10 -0.19 -0.04 1.64 1.51 1xhcA1 LEU 119 HB3 0.01 -0.01 0.08 -0.04 1.64 1.67 1xhcA1 LEU 119 HG 0.04 -0.03 -0.29 -0.04 1.64 1.32 1xhcA1 LEU 119 HD13 0.03 -0.03 -0.15 -0.04 0.93 0.74 1xhcA1 LEU 119 HD23 0.01 0.01 -0.13 -0.04 0.89 0.74 1xhcA1 ARG 120 H 0.06 0.02 0.17 -0.55 8.46 8.16 1xhcA1 ARG 120 HA 0.07 0.16 0.77 -0.75 4.34 4.59 1xhcA1 ARG 120 HB2 0.05 -0.00 -0.16 -0.04 1.90 1.75 1xhcA1 ARG 120 HB3 0.08 -0.04 0.11 -0.04 1.80 1.91 1xhcA1 ARG 120 HG2 0.06 0.03 0.13 -0.04 1.67 1.85 1xhcA1 ARG 120 HG3 0.08 -0.02 -0.04 -0.04 1.67 1.64 1xhcA1 ARG 120 HD2 0.07 0.02 0.14 -0.04 3.22 3.40 1xhcA1 ARG 120 HD3 0.05 -0.05 -0.13 -0.04 3.22 3.05 1xhcA1 THR 121 H 0.10 0.03 0.25 -0.55 8.28 8.11 1xhcA1 THR 121 HA 0.22 0.30 0.86 -0.75 4.39 5.01 1xhcA1 THR 121 HB 0.23 0.02 0.21 -0.04 4.32 4.74 1xhcA1 THR 121 HG23 0.18 0.05 0.04 -0.04 1.22 1.45 1xhcA1 ILE 122 H -0.27 0.25 0.18 -0.55 8.25 7.86 1xhcA1 ILE 122 HA -0.33 0.12 0.48 -0.75 4.18 3.69 1xhcA1 ILE 122 HB -1.80 0.06 0.11 -0.04 1.89 0.21 1xhcA1 ILE 122 HG12 -0.59 0.01 -0.08 -0.04 1.49 0.78 1xhcA1 ILE 122 HG13 -0.58 -0.00 0.08 -0.04 1.21 0.68 1xhcA1 ILE 122 HG23 -1.30 0.02 -0.01 -0.04 0.93 -0.40 1xhcA1 ILE 122 HD13 -0.64 0.03 -0.04 -0.04 0.88 0.20 1xhcA1 PHE 123 H -0.19 0.01 -0.24 -0.55 8.34 7.37 1xhcA1 PHE 123 HA -0.00 0.17 0.48 -0.75 4.62 4.51 1xhcA1 PHE 123 HB2 0.01 -0.06 0.08 -0.04 3.15 3.15 1xhcA1 PHE 123 HB3 0.01 0.12 0.06 -0.04 3.06 3.20 1xhcA1 PHE 123 HD2 0.02 -0.01 0.03 -0.04 7.28 7.29 1xhcA1 PHE 123 HE2 0.03 0.02 0.01 -0.04 7.38 7.41 1xhcA1 PHE 123 HZ 0.03 0.04 -0.02 -0.04 7.32 7.33 1xhcA1 ASP 124 H 0.12 -0.05 -0.08 -0.55 8.40 7.85 1xhcA1 ASP 124 HA 0.07 0.15 0.64 -0.75 4.63 4.73 1xhcA1 ASP 124 HB2 0.05 0.01 0.21 -0.04 2.71 2.94 1xhcA1 ASP 124 HB3 0.04 0.33 0.23 -0.04 2.70 3.25 1xhcA1 ALA 125 H 0.02 0.35 -0.20 -0.55 8.40 8.02 1xhcA1 ALA 125 HA 0.01 0.04 0.45 -0.75 4.34 4.09 1xhcA1 ALA 125 HB3 0.11 0.05 0.06 -0.04 1.41 1.59 1xhcA1 ASP 126 H 0.07 0.45 -0.11 -0.55 8.40 8.26 1xhcA1 ASP 126 HA 0.12 0.05 0.44 -0.75 4.63 4.49 1xhcA1 ASP 126 HB2 0.11 0.11 0.16 -0.04 2.71 3.05 1xhcA1 ASP 126 HB3 0.10 0.00 -0.01 -0.04 2.70 2.75 1xhcA1 ARG 127 H 0.05 0.34 -0.18 -0.55 8.46 8.12 1xhcA1 ARG 127 HA 0.02 0.05 0.51 -0.75 4.34 4.17 1xhcA1 ARG 127 HB2 0.03 0.04 0.21 -0.04 1.90 2.14 1xhcA1 ARG 127 HB3 0.01 0.02 0.01 -0.04 1.80 1.80 1xhcA1 ARG 127 HG2 0.03 0.01 0.05 -0.04 1.67 1.72 1xhcA1 ARG 127 HG3 0.06 0.02 0.09 -0.04 1.67 1.80 1xhcA1 ARG 127 HD2 0.04 -0.04 0.04 -0.04 3.22 3.23 1xhcA1 ARG 127 HD3 0.03 0.02 0.02 -0.04 3.22 3.25 1xhcA1 ILE 128 H -0.01 0.53 -0.05 -0.55 8.25 8.17 1xhcA1 ILE 128 HA -0.05 0.03 0.51 -0.75 4.18 3.91 1xhcA1 ILE 128 HB -0.05 0.04 0.16 -0.04 1.89 1.99 1xhcA1 ILE 128 HG12 -0.03 -0.01 -0.04 -0.04 1.49 1.37 1xhcA1 ILE 128 HG13 -0.01 0.08 0.08 -0.04 1.21 1.31 1xhcA1 ILE 128 HG23 -0.09 -0.01 -0.16 -0.04 0.93 0.63 1xhcA1 ILE 128 HD13 -0.01 -0.04 -0.23 -0.04 0.88 0.56 1xhcA1 LYS 129 H -0.11 0.67 -0.09 -0.55 8.42 8.34 1xhcA1 LYS 129 HA -0.22 0.09 0.41 -0.75 4.32 3.85 1xhcA1 LYS 129 HB2 -0.38 -0.05 0.13 -0.04 1.87 1.53 1xhcA1 LYS 129 HB3 -0.19 0.01 0.20 -0.04 1.79 1.77 1xhcA1 LYS 129 HG2 -0.17 -0.05 -0.17 -0.04 1.46 1.04 1xhcA1 LYS 129 HG3 -0.27 0.26 0.10 -0.04 1.46 1.51 1xhcA1 LYS 129 HD2 -0.90 0.09 -0.10 -0.04 1.69 0.73 1xhcA1 LYS 129 HD3 -0.46 -0.12 -0.03 -0.04 1.68 1.03 1xhcA1 LYS 129 HE2 -0.08 -0.07 -0.03 -0.04 2.99 2.77 1xhcA1 LYS 129 HE3 -0.15 0.08 -0.03 -0.04 2.99 2.85 1xhcA1 GLU 130 H -0.05 0.53 -0.06 -0.55 8.60 8.47 1xhcA1 GLU 130 HA -0.04 0.02 0.45 -0.75 4.29 3.97 1xhcA1 GLU 130 HB2 -0.01 0.06 0.18 -0.04 2.09 2.28 1xhcA1 GLU 130 HB3 -0.01 -0.04 0.06 -0.04 1.99 1.96 1xhcA1 GLU 130 HG2 0.00 -0.03 0.05 -0.04 2.34 2.32 1xhcA1 GLU 130 HG3 -0.01 0.02 0.11 -0.04 2.34 2.42 1xhcA1 SER 131 H -0.04 0.57 -0.14 -0.55 8.46 8.30 1xhcA1 SER 131 HA -0.02 0.01 0.59 -0.75 4.49 4.32 1xhcA1 SER 131 HB2 -0.05 0.06 0.14 -0.04 3.95 4.06 1xhcA1 SER 131 HB3 -0.02 -0.05 0.06 -0.04 3.93 3.88 1xhcA1 ILE 132 H -0.12 0.58 -0.03 -0.55 8.25 8.12 1xhcA1 ILE 132 HA -0.10 0.04 0.72 -0.75 4.18 4.08 1xhcA1 ILE 132 HB -0.57 -0.04 -0.07 -0.04 1.89 1.16 1xhcA1 ILE 132 HG12 -0.28 0.11 0.15 -0.04 1.49 1.43 1xhcA1 ILE 132 HG13 -0.36 0.07 -0.14 -0.04 1.21 0.74 1xhcA1 ILE 132 HG23 -0.22 0.05 -0.06 -0.04 0.93 0.65 1xhcA1 ILE 132 HD13 -0.88 0.04 -0.13 -0.04 0.88 -0.13 1xhcA1 GLU 133 H -0.07 0.59 -0.02 -0.55 8.60 8.54 1xhcA1 GLU 133 HA 0.10 0.09 0.65 -0.75 4.29 4.38 1xhcA1 GLU 133 HB2 -0.02 0.04 0.16 -0.04 2.09 2.23 1xhcA1 GLU 133 HB3 0.01 -0.06 0.02 -0.04 1.99 1.92 1xhcA1 GLU 133 HG2 0.05 -0.00 0.03 -0.04 2.34 2.37 1xhcA1 GLU 133 HG3 -0.04 0.15 0.04 -0.04 2.34 2.46 1xhcA1 ASN 134 H -0.01 0.39 -0.19 -0.55 8.53 8.17 1xhcA1 ASN 134 HA 0.01 0.03 0.57 -0.75 4.76 4.61 1xhcA1 ASN 134 HB2 0.00 -0.04 0.14 -0.04 2.88 2.93 1xhcA1 ASN 134 HB3 -0.00 0.08 0.24 -0.04 2.79 3.06 1xhcA1 ASN 134 HD21 0.01 -0.06 0.02 -0.04 7.03 6.96 1xhcA1 ASN 134 HD22 0.01 -0.01 0.05 -0.04 7.74 7.75 1xhcA1 SER 135 H 0.00 0.33 -0.09 -0.55 8.46 8.16 1xhcA1 SER 135 HA 0.02 0.09 0.49 -0.75 4.49 4.34 1xhcA1 SER 135 HB2 0.01 -0.14 0.11 -0.04 3.95 3.89 1xhcA1 SER 135 HB3 0.00 0.02 0.13 -0.04 3.93 4.03 1xhcA1 GLY 136 H 0.07 0.60 0.01 -0.55 8.43 8.57 1xhcA1 GLY 136 HA2 0.21 0.10 0.38 -0.51 4.01 4.19 1xhcA1 GLY 136 HA3 0.07 0.05 0.62 -0.51 4.01 4.24 1xhcA1 GLU 137 H 0.03 0.13 -0.07 -0.55 8.60 8.14 1xhcA1 GLU 137 HA 0.08 0.25 0.89 -0.75 4.29 4.75 1xhcA1 GLU 137 HB2 0.08 0.04 0.03 -0.04 2.09 2.20 1xhcA1 GLU 137 HB3 0.19 0.05 -0.12 -0.04 1.99 2.07 1xhcA1 GLU 137 HG2 0.06 0.00 -0.07 -0.04 2.34 2.29 1xhcA1 GLU 137 HG3 0.06 0.09 -0.14 -0.04 2.34 2.30 1xhcA1 ALA 138 H 0.00 0.73 0.34 -0.55 8.40 8.93 1xhcA1 ALA 138 HA -0.04 0.16 0.49 -0.75 4.34 4.18 1xhcA1 ALA 138 HB3 -0.09 -0.01 -0.06 -0.04 1.41 1.21 1xhcA1 ILE 139 H -0.04 0.86 0.32 -0.55 8.25 8.84 1xhcA1 ILE 139 HA -0.04 0.21 0.93 -0.75 4.18 4.53 1xhcA1 ILE 139 HB -0.07 -0.02 0.12 -0.04 1.89 1.88 1xhcA1 ILE 139 HG12 -0.09 -0.00 -0.13 -0.04 1.49 1.23 1xhcA1 ILE 139 HG13 -0.06 -0.02 -0.15 -0.04 1.21 0.94 1xhcA1 ILE 139 HG23 -0.08 -0.04 -0.26 -0.04 0.93 0.51 1xhcA1 ILE 139 HD13 -0.16 0.01 -0.36 -0.04 0.88 0.33 1xhcA1 ILE 140 H -0.04 0.84 0.36 -0.55 8.25 8.87 1xhcA1 ILE 140 HA -0.04 0.24 0.99 -0.75 4.18 4.62 1xhcA1 ILE 140 HB -0.07 0.05 0.15 -0.04 1.89 1.97 1xhcA1 ILE 140 HG12 -0.06 -0.04 -0.07 -0.04 1.49 1.28 1xhcA1 ILE 140 HG13 -0.06 0.00 -0.47 -0.04 1.21 0.65 1xhcA1 ILE 140 HG23 -0.05 0.00 -0.15 -0.04 0.93 0.69 1xhcA1 ILE 140 HD13 -0.08 0.02 -0.17 -0.04 0.88 0.61 1xhcA1 ILE 141 H -0.01 0.67 0.27 -0.55 8.25 8.62 1xhcA1 ILE 141 HA 0.04 0.30 1.00 -0.75 4.18 4.77 1xhcA1 ILE 141 HB 0.00 -0.10 0.17 -0.04 1.89 1.92 1xhcA1 ILE 141 HG12 -0.02 -0.02 -0.12 -0.04 1.49 1.29 1xhcA1 ILE 141 HG13 -0.02 0.02 -0.36 -0.04 1.21 0.81 1xhcA1 ILE 141 HG23 0.02 -0.01 -0.07 -0.04 0.93 0.83 1xhcA1 ILE 141 HD13 -0.02 0.04 -0.24 -0.04 0.88 0.62 1xhcA1 GLY 142 H 0.12 0.74 0.29 -0.55 8.43 9.04 1xhcA1 GLY 142 HA2 0.12 -0.00 0.38 -0.51 4.01 4.00 1xhcA1 GLY 142 HA3 0.03 0.19 0.73 -0.51 4.01 4.45 1xhcA1 GLY 143 H 0.00 -0.02 0.22 -0.55 8.43 8.09 1xhcA1 GLY 143 HA2 -0.11 0.06 0.39 -0.51 4.01 3.83 1xhcA1 GLY 143 HA3 -0.13 0.18 0.40 -0.51 4.01 3.96 1xhcA1 GLY 144 H -0.10 -0.04 0.23 -0.55 8.43 7.97 1xhcA1 GLY 144 HA2 -0.06 0.20 0.60 -0.51 4.01 4.23 1xhcA1 GLY 144 HA3 -0.21 0.07 0.44 -0.51 4.01 3.80 1xhcA1 PHE 145 H -0.52 0.24 0.15 -0.55 8.34 7.65 1xhcA1 PHE 145 HA -0.18 0.13 0.15 -0.75 4.62 3.97 1xhcA1 PHE 145 HB2 -0.36 0.04 0.06 -0.04 3.15 2.85 1xhcA1 PHE 145 HB3 -1.15 0.08 0.08 -0.04 3.06 2.03 1xhcA1 PHE 145 HD2 -0.20 0.03 -0.03 -0.04 7.28 7.04 1xhcA1 PHE 145 HE2 0.06 0.06 0.04 -0.04 7.38 7.50 1xhcA1 PHE 145 HZ 0.08 0.27 0.16 -0.04 7.32 7.78 1xhcA1 ILE 146 H -0.56 0.05 -0.16 -0.55 8.25 7.03 1xhcA1 ILE 146 HA 0.08 0.12 0.38 -0.75 4.18 4.01 1xhcA1 ILE 146 HB -0.20 -0.07 0.11 -0.04 1.89 1.69 1xhcA1 ILE 146 HG12 0.10 0.05 0.02 -0.04 1.49 1.62 1xhcA1 ILE 146 HG13 -0.37 -0.11 0.05 -0.04 1.21 0.74 1xhcA1 ILE 146 HG23 -0.02 0.05 -0.11 -0.04 0.93 0.81 1xhcA1 ILE 146 HD13 -0.09 0.03 0.03 -0.04 0.88 0.82 1xhcA1 GLY 147 H -0.15 -0.00 -0.13 -0.55 8.43 7.60 1xhcA1 GLY 147 HA2 -0.08 0.12 0.33 -0.51 4.01 3.86 1xhcA1 GLY 147 HA3 -0.11 0.04 0.14 -0.51 4.01 3.58 1xhcA1 LEU 148 H -0.26 0.38 -0.23 -0.55 8.37 7.72 1xhcA1 LEU 148 HA -0.33 0.13 0.40 -0.75 4.35 3.79 1xhcA1 LEU 148 HB2 -1.06 -0.02 -0.06 -0.04 1.64 0.46 1xhcA1 LEU 148 HB3 -1.27 0.03 -0.09 -0.04 1.64 0.27 1xhcA1 LEU 148 HG -0.44 -0.04 -0.11 -0.04 1.64 1.01 1xhcA1 LEU 148 HD13 -0.63 -0.01 -0.18 -0.04 0.93 0.06 1xhcA1 LEU 148 HD23 -0.68 0.03 -0.14 -0.04 0.89 0.06 1xhcA1 GLU 149 H -0.01 0.55 -0.13 -0.55 8.60 8.46 1xhcA1 GLU 149 HA 0.35 0.04 0.57 -0.75 4.29 4.50 1xhcA1 GLU 149 HB2 0.15 0.06 0.26 -0.04 2.09 2.52 1xhcA1 GLU 149 HB3 0.13 -0.05 0.03 -0.04 1.99 2.06 1xhcA1 GLU 149 HG2 0.31 0.25 0.12 -0.04 2.34 2.98 1xhcA1 GLU 149 HG3 0.58 -0.01 0.09 -0.04 2.34 2.96 1xhcA1 LEU 150 H -0.00 0.53 -0.10 -0.55 8.37 8.25 1xhcA1 LEU 150 HA -0.01 0.00 0.37 -0.75 4.35 3.95 1xhcA1 LEU 150 HB2 -0.02 0.07 0.13 -0.04 1.64 1.78 1xhcA1 LEU 150 HB3 -0.05 0.09 0.08 -0.04 1.64 1.72 1xhcA1 LEU 150 HG -0.06 0.07 -0.18 -0.04 1.64 1.42 1xhcA1 LEU 150 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.80 1xhcA1 LEU 150 HD23 -0.04 -0.02 -0.12 -0.04 0.89 0.67 1xhcA1 ALA 151 H -0.08 0.46 -0.24 -0.55 8.40 7.99 1xhcA1 ALA 151 HA -0.07 0.06 0.28 -0.75 4.34 3.85 1xhcA1 ALA 151 HB3 -0.16 0.01 -0.02 -0.04 1.41 1.20 1xhcA1 GLY 152 H -0.03 0.50 -0.27 -0.55 8.43 8.08 1xhcA1 GLY 152 HA2 0.02 0.09 0.37 -0.51 4.01 3.98 1xhcA1 GLY 152 HA3 0.07 -0.04 0.08 -0.51 4.01 3.60 1xhcA1 ASN 153 H 0.03 0.64 -0.07 -0.55 8.53 8.58 1xhcA1 ASN 153 HA 0.11 0.01 0.49 -0.75 4.76 4.62 1xhcA1 ASN 153 HB2 0.02 0.06 0.02 -0.04 2.88 2.93 1xhcA1 ASN 153 HB3 0.18 0.04 -0.10 -0.04 2.79 2.88 1xhcA1 ASN 153 HD21 -0.44 0.03 -0.05 -0.04 7.03 6.52 1xhcA1 ASN 153 HD22 -0.16 0.06 -0.02 -0.04 7.74 7.58 1xhcA1 LEU 154 H 0.03 0.53 -0.18 -0.55 8.37 8.20 1xhcA1 LEU 154 HA 0.13 0.07 0.38 -0.75 4.35 4.17 1xhcA1 LEU 154 HB2 -0.02 0.04 0.04 -0.04 1.64 1.66 1xhcA1 LEU 154 HB3 0.01 0.01 -0.17 -0.04 1.64 1.45 1xhcA1 LEU 154 HG -0.07 0.09 -0.02 -0.04 1.64 1.60 1xhcA1 LEU 154 HD13 -0.14 -0.03 -0.19 -0.04 0.93 0.53 1xhcA1 LEU 154 HD23 -0.32 -0.01 -0.17 -0.04 0.89 0.35 1xhcA1 ALA 155 H 0.04 0.49 -0.17 -0.55 8.40 8.22 1xhcA1 ALA 155 HA 0.05 0.23 0.44 -0.75 4.34 4.31 1xhcA1 ALA 155 HB3 0.02 0.03 -0.10 -0.04 1.41 1.32 1xhcA1 GLU 156 H 0.10 0.38 -0.22 -0.55 8.60 8.31 1xhcA1 GLU 156 HA 0.09 0.06 0.46 -0.75 4.29 4.14 1xhcA1 GLU 156 HB2 0.08 -0.00 0.20 -0.04 2.09 2.33 1xhcA1 GLU 156 HB3 0.25 0.10 0.12 -0.04 1.99 2.42 1xhcA1 GLU 156 HG2 0.16 0.07 0.02 -0.04 2.34 2.55 1xhcA1 GLU 156 HG3 0.04 -0.07 0.09 -0.04 2.34 2.35 1xhcA1 ALA 157 H 0.17 0.33 -0.35 -0.55 8.40 8.00 1xhcA1 ALA 157 HA -0.01 0.03 0.66 -0.75 4.34 4.26 1xhcA1 ALA 157 HB3 -0.17 -0.02 0.15 -0.04 1.41 1.33 1xhcA1 GLY 158 H 0.00 0.45 -0.45 -0.55 8.43 7.88 1xhcA1 GLY 158 HA2 -0.07 0.07 0.34 -0.51 4.01 3.83 1xhcA1 GLY 158 HA3 -0.17 -0.01 0.53 -0.51 4.01 3.85 1xhcA1 TYR 159 H 0.03 0.44 -0.02 -0.55 8.29 8.19 1xhcA1 TYR 159 HA -0.23 0.18 0.73 -0.75 4.56 4.48 1xhcA1 TYR 159 HB2 -0.08 -0.08 -0.17 -0.04 3.06 2.68 1xhcA1 TYR 159 HB3 -0.10 -0.01 -0.12 -0.04 2.98 2.72 1xhcA1 TYR 159 HD2 -0.11 0.04 -0.10 -0.04 7.15 6.95 1xhcA1 TYR 159 HE2 -0.13 0.09 -0.07 -0.04 6.85 6.69 1xhcA1 HIS 160 H -0.18 0.48 0.33 -0.55 8.41 8.49 1xhcA1 HIS 160 HA 0.02 0.15 0.85 -0.75 4.63 4.90 1xhcA1 HIS 160 HB2 0.03 -0.08 0.19 -0.04 3.26 3.36 1xhcA1 HIS 160 HB3 0.02 -0.03 0.06 -0.04 3.20 3.21 1xhcA1 HIS 160 HD2 0.02 -0.01 0.03 -0.04 6.97 6.96 1xhcA1 HIS 160 HE1 -0.01 -0.03 0.02 -0.04 7.75 7.69 1xhcA1 VAL 161 H 0.07 0.37 0.22 -0.55 8.24 8.35 1xhcA1 VAL 161 HA 0.00 0.28 1.06 -0.75 4.13 4.72 1xhcA1 VAL 161 HB -0.06 -0.03 0.05 -0.04 2.12 2.04 1xhcA1 VAL 161 HG13 -0.09 -0.03 -0.08 -0.04 0.97 0.73 1xhcA1 VAL 161 HG23 0.02 0.08 -0.31 -0.04 0.95 0.70 1xhcA1 LYS 162 H -0.02 0.62 0.42 -0.55 8.42 8.88 1xhcA1 LYS 162 HA -0.01 0.30 0.92 -0.75 4.32 4.78 1xhcA1 LYS 162 HB2 0.02 -0.04 0.14 -0.04 1.87 1.96 1xhcA1 LYS 162 HB3 0.23 -0.04 0.03 -0.04 1.79 1.98 1xhcA1 LYS 162 HG2 0.16 0.02 -0.00 -0.04 1.46 1.60 1xhcA1 LYS 162 HG3 0.06 -0.03 -0.41 -0.04 1.46 1.04 1xhcA1 LYS 162 HD2 0.00 0.09 -0.07 -0.04 1.69 1.68 1xhcA1 LYS 162 HD3 0.08 -0.10 -0.05 -0.04 1.68 1.58 1xhcA1 LYS 162 HE2 0.08 -0.03 -0.02 -0.04 2.99 2.98 1xhcA1 LYS 162 HE3 0.02 0.01 -0.06 -0.04 2.99 2.91 1xhcA1 LEU 163 H -0.07 0.69 0.30 -0.55 8.37 8.74 1xhcA1 LEU 163 HA -0.03 0.25 1.06 -0.75 4.35 4.87 1xhcA1 LEU 163 HB2 -0.31 -0.01 -0.14 -0.04 1.64 1.13 1xhcA1 LEU 163 HB3 -0.46 -0.05 0.02 -0.04 1.64 1.11 1xhcA1 LEU 163 HG -0.02 0.10 -0.06 -0.04 1.64 1.62 1xhcA1 LEU 163 HD13 -0.15 -0.03 -0.23 -0.04 0.93 0.48 1xhcA1 LEU 163 HD23 0.27 0.04 -0.34 -0.04 0.89 0.81 1xhcA1 ILE 164 H 0.06 0.80 0.39 -0.55 8.25 8.96 1xhcA1 ILE 164 HA 0.25 0.22 0.97 -0.75 4.18 4.87 1xhcA1 ILE 164 HB 0.03 -0.07 0.10 -0.04 1.89 1.90 1xhcA1 ILE 164 HG12 -0.11 0.02 -0.14 -0.04 1.49 1.22 1xhcA1 ILE 164 HG13 0.02 -0.04 -0.27 -0.04 1.21 0.88 1xhcA1 ILE 164 HG23 0.03 0.00 -0.24 -0.04 0.93 0.68 1xhcA1 ILE 164 HD13 -0.15 -0.01 -0.18 -0.04 0.88 0.50 1xhcA1 HIS 165 H 0.24 0.86 0.38 -0.55 8.41 9.35 1xhcA1 HIS 165 HA 0.07 -0.02 0.91 -0.75 4.63 4.84 1xhcA1 HIS 165 HB2 0.28 0.06 -0.28 -0.04 3.26 3.29 1xhcA1 HIS 165 HB3 0.16 -0.03 -0.04 -0.04 3.20 3.25 1xhcA1 HIS 165 HD2 -0.50 -0.09 -0.37 -0.04 6.97 5.97 1xhcA1 HIS 165 HE1 0.02 -0.14 -0.05 -0.04 7.75 7.54 1xhcA1 ARG 166 H -0.24 0.08 0.16 -0.55 8.46 7.90 1xhcA1 ARG 166 HA -0.12 0.01 0.66 -0.75 4.34 4.14 1xhcA1 ARG 166 HB2 -0.24 -0.02 0.12 -0.04 1.90 1.72 1xhcA1 ARG 166 HB3 -0.14 -0.01 -0.03 -0.04 1.80 1.58 1xhcA1 ARG 166 HG2 -0.06 -0.01 -0.04 -0.04 1.67 1.52 1xhcA1 ARG 166 HG3 -0.06 0.05 0.07 -0.04 1.67 1.69 1xhcA1 ARG 166 HD2 -0.05 -0.02 0.03 -0.04 3.22 3.15 1xhcA1 ARG 166 HD3 -0.06 0.01 -0.00 -0.04 3.22 3.12 1xhcA1 GLY 167 H -0.11 0.07 0.17 -0.55 8.43 8.02 1xhcA1 GLY 167 HA2 -0.09 0.07 0.37 -0.51 4.01 3.85 1xhcA1 GLY 167 HA3 -0.16 0.05 0.52 -0.51 4.01 3.91 1xhcA1 ALA 168 H -0.12 0.04 0.19 -0.55 8.40 7.97 1xhcA1 ALA 168 HA -0.16 0.22 0.76 -0.75 4.34 4.41 1xhcA1 ALA 168 HB3 -0.07 0.01 -0.05 -0.04 1.41 1.27 1xhcA1 MET 169 H -0.12 0.04 0.12 -0.55 8.47 7.96 1xhcA1 MET 169 HA -0.11 0.14 0.73 -0.75 4.52 4.53 1xhcA1 MET 169 HB2 -0.03 -0.05 0.08 -0.04 2.15 2.12 1xhcA1 MET 169 HB3 0.01 0.01 -0.13 -0.04 2.03 1.88 1xhcA1 MET 169 HG2 -0.00 0.13 -0.07 -0.04 2.63 2.64 1xhcA1 MET 169 HG3 -0.03 -0.13 -0.05 -0.04 2.56 2.31 1xhcA1 MET 169 HE3 0.02 0.04 -0.21 -0.04 2.10 1.91 1xhcA1 PHE 170 H 0.07 0.23 0.16 -0.55 8.34 8.25 1xhcA1 PHE 170 HA -0.03 0.32 0.96 -0.75 4.62 5.12 1xhcA1 PHE 170 HB2 -0.01 -0.03 0.04 -0.04 3.15 3.11 1xhcA1 PHE 170 HB3 -0.08 -0.03 -0.05 -0.04 3.06 2.87 1xhcA1 PHE 170 HD2 -0.26 0.09 0.04 -0.04 7.28 7.11 1xhcA1 PHE 170 HE2 -0.50 0.04 -0.08 -0.04 7.38 6.79 1xhcA1 PHE 170 HZ 0.03 0.01 -0.15 -0.04 7.32 7.17 1xhcA1 LEU 171 H 0.15 0.45 0.21 -0.55 8.37 8.64 1xhcA1 LEU 171 HA 0.10 -0.02 0.36 -0.75 4.35 4.04 1xhcA1 LEU 171 HB2 0.19 0.13 -0.25 -0.04 1.64 1.67 1xhcA1 LEU 171 HB3 0.19 0.03 0.14 -0.04 1.64 1.95 1xhcA1 LEU 171 HG 0.09 -0.00 -0.21 -0.04 1.64 1.47 1xhcA1 LEU 171 HD13 0.37 0.02 -0.15 -0.04 0.93 1.13 1xhcA1 LEU 171 HD23 0.06 -0.02 -0.07 -0.04 0.89 0.82 1xhcA1 GLY 172 H 0.09 0.07 -0.51 -0.55 8.43 7.54 1xhcA1 GLY 172 HA2 0.04 -0.00 0.18 -0.51 4.01 3.72 1xhcA1 GLY 172 HA3 0.04 0.05 0.35 -0.51 4.01 3.95 1xhcA1 LEU 173 H 0.09 0.49 -0.32 -0.55 8.37 8.09 1xhcA1 LEU 173 HA 0.02 0.15 0.52 -0.75 4.35 4.28 1xhcA1 LEU 173 HB2 0.14 -0.01 -0.01 -0.04 1.64 1.72 1xhcA1 LEU 173 HB3 0.10 -0.13 0.07 -0.04 1.64 1.64 1xhcA1 LEU 173 HG 0.13 0.10 -0.10 -0.04 1.64 1.72 1xhcA1 LEU 173 HD13 0.19 -0.03 -0.11 -0.04 0.93 0.93 1xhcA1 LEU 173 HD23 0.03 -0.00 -0.11 -0.04 0.89 0.77 1xhcA1 ASP 174 H 0.08 0.13 0.15 -0.55 8.40 8.22 1xhcA1 ASP 174 HA 0.06 0.16 0.37 -0.75 4.63 4.47 1xhcA1 ASP 174 HB2 0.09 -0.06 0.20 -0.04 2.71 2.89 1xhcA1 ASP 174 HB3 0.11 0.24 0.17 -0.04 2.70 3.18 1xhcA1 GLU 175 H 0.06 0.19 0.17 -0.55 8.60 8.47 1xhcA1 GLU 175 HA 0.04 0.16 0.30 -0.75 4.29 4.03 1xhcA1 GLU 176 H 0.10 0.08 -0.06 -0.55 8.60 8.17 1xhcA1 GLU 176 HA 0.11 0.15 0.49 -0.75 4.29 4.28 1xhcA1 GLU 176 HB2 0.13 0.04 0.10 -0.04 2.09 2.32 1xhcA1 GLU 176 HB3 0.18 -0.06 0.05 -0.04 1.99 2.12 1xhcA1 GLU 176 HG2 0.22 -0.01 -0.11 -0.04 2.34 2.40 1xhcA1 GLU 176 HG3 0.16 0.05 0.01 -0.04 2.34 2.51 1xhcA1 LEU 177 H 0.17 0.09 -0.20 -0.55 8.37 7.88 1xhcA1 LEU 177 HA 0.36 0.07 0.31 -0.75 4.35 4.34 1xhcA1 LEU 177 HB2 0.17 0.04 0.02 -0.04 1.64 1.83 1xhcA1 LEU 177 HB3 0.25 0.04 -0.10 -0.04 1.64 1.79 1xhcA1 LEU 177 HG 0.12 -0.05 -0.02 -0.04 1.64 1.66 1xhcA1 LEU 177 HD13 0.11 0.00 -0.01 -0.04 0.93 0.99 1xhcA1 LEU 177 HD23 0.10 0.01 -0.06 -0.04 0.89 0.90 1xhcA1 SER 178 H 0.15 0.49 -0.25 -0.55 8.46 8.30 1xhcA1 SER 178 HA 0.27 -0.02 0.43 -0.75 4.49 4.41 1xhcA1 SER 178 HB2 0.06 0.04 0.18 -0.04 3.95 4.18 1xhcA1 SER 178 HB3 0.01 0.20 0.14 -0.04 3.93 4.24 1xhcA1 ASN 179 H 0.10 0.58 -0.20 -0.55 8.53 8.46 1xhcA1 ASN 179 HA 0.03 0.04 0.53 -0.75 4.76 4.59 1xhcA1 ASN 179 HB2 0.03 0.09 0.17 -0.04 2.88 3.13 1xhcA1 ASN 179 HB3 0.06 0.07 0.16 -0.04 2.79 3.05 1xhcA1 ASN 179 HD21 0.00 -0.00 -0.03 -0.04 7.03 6.96 1xhcA1 ASN 179 HD22 0.03 0.01 -0.07 -0.04 7.74 7.67 1xhcA1 MET 180 H 0.14 0.46 -0.19 -0.55 8.47 8.34 1xhcA1 MET 180 HA 0.02 0.03 0.49 -0.75 4.52 4.31 1xhcA1 MET 180 HB2 0.29 0.09 0.16 -0.04 2.15 2.65 1xhcA1 MET 180 HB3 0.10 -0.04 -0.04 -0.04 2.03 2.00 1xhcA1 MET 180 HG2 0.08 -0.01 0.01 -0.04 2.63 2.66 1xhcA1 MET 180 HG3 0.15 0.11 0.02 -0.04 2.56 2.80 1xhcA1 MET 180 HE3 0.04 0.00 -0.06 -0.04 2.10 2.04 1xhcA1 ILE 181 H 0.13 0.61 -0.07 -0.55 8.25 8.38 1xhcA1 ILE 181 HA -0.05 0.01 0.44 -0.75 4.18 3.83 1xhcA1 ILE 181 HB 0.10 0.13 0.11 -0.04 1.89 2.19 1xhcA1 ILE 181 HG12 0.21 -0.04 -0.05 -0.04 1.49 1.57 1xhcA1 ILE 181 HG13 0.29 0.16 0.01 -0.04 1.21 1.63 1xhcA1 ILE 181 HG23 -0.10 -0.02 -0.18 -0.04 0.93 0.60 1xhcA1 ILE 181 HD13 0.30 -0.03 -0.14 -0.04 0.88 0.97 1xhcA1 LYS 182 H -0.03 0.46 -0.28 -0.55 8.42 8.01 1xhcA1 LYS 182 HA -0.61 -0.01 0.33 -0.75 4.32 3.28 1xhcA1 LYS 182 HB2 -0.04 0.08 0.10 -0.04 1.87 1.97 1xhcA1 LYS 182 HB3 -0.15 0.15 0.20 -0.04 1.79 1.94 1xhcA1 LYS 182 HG2 -1.69 -0.04 -0.03 -0.04 1.46 -0.34 1xhcA1 LYS 182 HG3 -0.53 -0.03 -0.03 -0.04 1.46 0.83 1xhcA1 ASP 183 H -0.08 0.63 -0.04 -0.55 8.40 8.35 1xhcA1 ASP 183 HA -0.05 0.01 0.40 -0.75 4.63 4.24 1xhcA1 ASP 183 HB2 -0.04 0.07 0.19 -0.04 2.71 2.89 1xhcA1 ASP 183 HB3 -0.03 -0.03 0.01 -0.04 2.70 2.61 1xhcA1 MET 184 H -0.06 0.49 -0.26 -0.55 8.47 8.09 1xhcA1 MET 184 HA -0.03 0.02 0.45 -0.75 4.52 4.19 1xhcA1 MET 184 HB2 -0.09 0.09 0.18 -0.04 2.15 2.29 1xhcA1 MET 184 HB3 -0.06 -0.06 0.02 -0.04 2.03 1.88 1xhcA1 MET 184 HG2 -0.10 -0.03 0.03 -0.04 2.63 2.49 1xhcA1 MET 184 HG3 -0.12 0.12 0.06 -0.04 2.56 2.58 1xhcA1 MET 184 HE3 -0.72 -0.01 -0.19 -0.04 2.10 1.15 1xhcA1 LEU 185 H 0.00 0.59 -0.01 -0.55 8.37 8.40 1xhcA1 LEU 185 HA 0.06 0.03 0.61 -0.75 4.35 4.29 1xhcA1 LEU 185 HB2 0.26 0.10 0.08 -0.04 1.64 2.04 1xhcA1 LEU 185 HB3 0.15 -0.05 -0.04 -0.04 1.64 1.65 1xhcA1 LEU 185 HG 0.02 0.10 0.04 -0.04 1.64 1.76 1xhcA1 LEU 185 HD13 -0.12 -0.04 -0.09 -0.04 0.93 0.65 1xhcA1 LEU 185 HD23 0.07 -0.01 -0.04 -0.04 0.89 0.88 1xhcA1 GLU 186 H 0.13 0.65 -0.09 -0.55 8.60 8.75 1xhcA1 GLU 186 HA 0.19 0.30 0.61 -0.75 4.29 4.63 1xhcA1 GLU 186 HB2 0.05 0.10 0.20 -0.04 2.09 2.39 1xhcA1 GLU 186 HB3 0.07 -0.05 0.00 -0.04 1.99 1.98 1xhcA1 GLU 186 HG2 0.41 0.06 0.09 -0.04 2.34 2.86 1xhcA1 GLU 186 HG3 0.03 0.18 -0.06 -0.04 2.34 2.45 1xhcA1 GLU 187 H 0.03 0.47 -0.10 -0.55 8.60 8.46 1xhcA1 GLU 187 HA 0.02 0.02 0.40 -0.75 4.29 3.97 1xhcA1 GLU 187 HB2 0.00 0.03 0.17 -0.04 2.09 2.25 1xhcA1 GLU 187 HB3 0.00 0.07 0.13 -0.04 1.99 2.15 1xhcA1 GLU 187 HG2 0.01 0.00 0.09 -0.04 2.34 2.40 1xhcA1 GLU 187 HG3 -0.00 -0.06 0.03 -0.04 2.34 2.27 1xhcA1 THR 188 H 0.03 0.27 -0.22 -0.55 8.28 7.81 1xhcA1 THR 188 HA 0.02 0.03 0.53 -0.75 4.39 4.22 1xhcA1 THR 188 HB 0.04 0.21 0.14 -0.04 4.32 4.66 1xhcA1 THR 188 HG23 0.03 -0.03 -0.04 -0.04 1.22 1.15 1xhcA1 GLY 189 H 0.03 0.47 -0.42 -0.55 8.43 7.96 1xhcA1 GLY 189 HA2 0.02 -0.01 0.26 -0.51 4.01 3.78 1xhcA1 GLY 189 HA3 0.03 0.20 0.89 -0.51 4.01 4.61 1xhcA1 VAL 190 H 0.01 0.41 0.14 -0.55 8.24 8.25 1xhcA1 VAL 190 HA -0.12 0.16 0.76 -0.75 4.13 4.18 1xhcA1 VAL 190 HB -0.10 -0.06 -0.25 -0.04 2.12 1.67 1xhcA1 VAL 190 HG13 -0.83 -0.04 -0.36 -0.04 0.97 -0.30 1xhcA1 VAL 190 HG23 -0.09 -0.00 -0.19 -0.04 0.95 0.63 1xhcA1 LYS 191 H -0.15 0.64 0.31 -0.55 8.42 8.67 1xhcA1 LYS 191 HA -0.08 0.09 0.81 -0.75 4.32 4.39 1xhcA1 LYS 191 HB2 -0.04 0.09 0.12 -0.04 1.87 2.00 1xhcA1 LYS 191 HB3 -0.02 -0.04 0.28 -0.04 1.79 1.97 1xhcA1 LYS 191 HG2 -0.42 -0.01 -0.14 -0.04 1.46 0.84 1xhcA1 LYS 191 HG3 -0.14 -0.00 0.06 -0.04 1.46 1.34 1xhcA1 LYS 191 HD2 0.01 0.05 0.01 -0.04 1.69 1.72 1xhcA1 LYS 191 HD3 0.15 -0.04 -0.01 -0.04 1.68 1.73 1xhcA1 LYS 191 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.89 1xhcA1 LYS 191 HE3 -0.04 0.01 0.00 -0.04 2.99 2.92 1xhcA1 PHE 192 H 0.02 0.18 0.16 -0.55 8.34 8.14 1xhcA1 PHE 192 HA -0.02 0.18 0.83 -0.75 4.62 4.86 1xhcA1 PHE 192 HB2 -0.06 -0.01 0.09 -0.04 3.15 3.13 1xhcA1 PHE 192 HB3 0.04 -0.05 -0.08 -0.04 3.06 2.93 1xhcA1 PHE 192 HD2 0.06 0.06 -0.09 -0.04 7.28 7.26 1xhcA1 PHE 192 HE2 -0.21 -0.00 -0.18 -0.04 7.38 6.95 1xhcA1 PHE 192 HZ -0.22 -0.04 -0.12 -0.04 7.32 6.90 1xhcA1 PHE 193 H 0.28 0.87 0.35 -0.55 8.34 9.28 1xhcA1 PHE 193 HA 0.10 0.16 0.81 -0.75 4.62 4.93 1xhcA1 PHE 193 HB2 0.04 -0.07 0.16 -0.04 3.15 3.24 1xhcA1 PHE 193 HB3 0.04 -0.03 0.01 -0.04 3.06 3.04 1xhcA1 PHE 193 HD2 0.00 0.00 -0.16 -0.04 7.28 7.08 1xhcA1 PHE 193 HE2 -0.02 0.02 -0.10 -0.04 7.38 7.23 1xhcA1 PHE 193 HZ -0.02 0.02 -0.07 -0.04 7.32 7.20 1xhcA1 LEU 194 H 0.13 0.15 -0.01 -0.55 8.37 8.09 1xhcA1 LEU 194 HA 0.17 0.23 0.73 -0.75 4.35 4.72 1xhcA1 LEU 194 HB2 0.05 -0.03 -0.01 -0.04 1.64 1.61 1xhcA1 LEU 194 HB3 0.03 0.14 0.12 -0.04 1.64 1.89 1xhcA1 LEU 194 HG 0.15 -0.05 -0.10 -0.04 1.64 1.60 1xhcA1 LEU 194 HD13 -0.03 -0.00 -0.02 -0.04 0.93 0.83 1xhcA1 LEU 194 HD23 0.26 0.01 -0.12 -0.04 0.89 0.99 1xhcA1 ASN 195 H -0.02 0.65 0.21 -0.55 8.53 8.82 1xhcA1 ASN 195 HA -0.04 -0.31 0.45 -0.75 4.76 4.11 1xhcA1 ASN 195 HB2 0.02 0.20 -0.00 -0.04 2.88 3.06 1xhcA1 ASN 195 HB3 -0.00 -0.03 0.20 -0.04 2.79 2.92 1xhcA1 ASN 195 HD21 -0.01 -0.02 -0.13 -0.04 7.03 6.84 1xhcA1 ASN 195 HD22 0.01 0.09 -0.22 -0.04 7.74 7.59 1xhcA1 SER 196 H 0.01 0.59 0.04 -0.55 8.46 8.56 1xhcA1 SER 196 HA 0.03 0.05 0.72 -0.75 4.49 4.54 1xhcA1 SER 196 HB2 0.12 0.27 -0.19 -0.04 3.95 4.11 1xhcA1 SER 196 HB3 0.05 -0.09 -0.25 -0.04 3.93 3.60 1xhcA1 GLU 197 H 0.00 0.06 0.20 -0.55 8.60 8.31 1xhcA1 GLU 197 HA -0.01 0.13 0.71 -0.75 4.29 4.37 1xhcA1 GLU 197 HB2 -0.01 -0.00 -0.08 -0.04 2.09 1.95 1xhcA1 GLU 197 HB3 -0.00 -0.05 0.08 -0.04 1.99 1.97 1xhcA1 GLU 197 HG2 -0.01 0.17 -0.16 -0.04 2.34 2.30 1xhcA1 GLU 197 HG3 -0.02 -0.02 -0.02 -0.04 2.34 2.25 1xhcA1 LEU 198 H -0.01 0.12 0.07 -0.55 8.37 8.01 1xhcA1 LEU 198 HA -0.02 0.19 0.66 -0.75 4.35 4.42 1xhcA1 LEU 198 HB2 -0.01 -0.06 0.09 -0.04 1.64 1.62 1xhcA1 LEU 198 HB3 -0.00 0.01 -0.19 -0.04 1.64 1.42 1xhcA1 LEU 198 HG -0.04 0.10 -0.11 -0.04 1.64 1.56 1xhcA1 LEU 198 HD13 -0.03 -0.01 -0.17 -0.04 0.93 0.67 1xhcA1 LEU 198 HD23 -0.01 -0.00 -0.15 -0.04 0.89 0.68 1xhcA1 LEU 199 H 0.00 0.78 0.41 -0.55 8.37 9.02 1xhcA1 LEU 199 HA 0.01 0.10 0.75 -0.75 4.35 4.46 1xhcA1 LEU 199 HB2 0.02 -0.00 -0.02 -0.04 1.64 1.60 1xhcA1 LEU 199 HB3 0.01 -0.03 -0.01 -0.04 1.64 1.58 1xhcA1 LEU 199 HG 0.01 -0.01 -0.34 -0.04 1.64 1.26 1xhcA1 LEU 199 HD13 0.01 -0.00 -0.19 -0.04 0.93 0.72 1xhcA1 LEU 199 HD23 0.00 -0.02 -0.29 -0.04 0.89 0.54 1xhcA1 GLU 200 H 0.02 0.34 0.31 -0.55 8.60 8.73 1xhcA1 GLU 200 HA 0.03 0.14 0.39 -0.75 4.29 4.10 1xhcA1 GLU 200 HB2 0.05 0.11 0.02 -0.04 2.09 2.23 1xhcA1 GLU 200 HB3 0.03 0.08 0.08 -0.04 1.99 2.14 1xhcA1 GLU 200 HG2 0.04 -0.03 -0.22 -0.04 2.34 2.09 1xhcA1 GLU 200 HG3 0.07 -0.12 -0.05 -0.04 2.34 2.20 1xhcA1 ALA 201 H 0.07 0.68 0.28 -0.55 8.40 8.88 1xhcA1 ALA 201 HA 0.01 0.15 1.03 -0.75 4.34 4.78 1xhcA1 ALA 201 HB3 0.07 0.04 0.01 -0.04 1.41 1.49 1xhcA1 ASN 202 H -0.05 0.80 0.30 -0.55 8.53 9.04 1xhcA1 ASN 202 HA -0.39 0.11 0.43 -0.75 4.76 4.15 1xhcA1 ASN 202 HB2 -0.14 -0.08 0.18 -0.04 2.88 2.80 1xhcA1 ASN 202 HB3 -0.02 0.08 -0.07 -0.04 2.79 2.74 1xhcA1 ASN 202 HD21 -0.04 0.02 -0.14 -0.04 7.03 6.84 1xhcA1 ASN 202 HD22 -0.04 0.04 -0.08 -0.04 7.74 7.61 1xhcA1 GLU 203 H -0.45 0.10 0.15 -0.55 8.60 7.85 1xhcA1 GLU 203 HA -0.54 0.16 0.36 -0.75 4.29 3.51 1xhcA1 GLU 203 HB2 -0.22 -0.05 0.18 -0.04 2.09 1.95 1xhcA1 GLU 203 HB3 -0.11 0.01 0.07 -0.04 1.99 1.91 1xhcA1 GLU 204 H -0.07 -0.03 -0.11 -0.55 8.60 7.85 1xhcA1 GLU 204 HA -0.01 0.19 0.41 -0.75 4.29 4.12 1xhcA1 GLU 204 HB2 0.06 0.02 0.06 -0.04 2.09 2.19 1xhcA1 GLU 204 HB3 0.00 -0.00 -0.01 -0.04 1.99 1.94 1xhcA1 GLU 204 HG2 0.22 0.02 -0.17 -0.04 2.34 2.37 1xhcA1 GLU 204 HG3 0.05 0.02 -0.07 -0.04 2.34 2.30 1xhcA1 GLY 205 H -0.03 0.18 -0.35 -0.55 8.43 7.69 1xhcA1 GLY 205 HA2 -0.21 0.28 0.40 -0.51 4.01 3.97 1xhcA1 GLY 205 HA3 -0.49 0.09 0.48 -0.51 4.01 3.58 1xhcA1 VAL 206 H -0.69 0.62 0.28 -0.55 8.24 7.90 1xhcA1 VAL 206 HA -0.12 0.16 1.07 -0.75 4.13 4.49 1xhcA1 VAL 206 HB -0.11 0.02 -0.03 -0.04 2.12 1.95 1xhcA1 VAL 206 HG13 -0.10 0.01 -0.20 -0.04 0.97 0.63 1xhcA1 VAL 206 HG23 -0.25 -0.01 -0.11 -0.04 0.95 0.54 1xhcA1 LEU 207 H 0.02 0.76 0.35 -0.55 8.37 8.96 1xhcA1 LEU 207 HA 0.07 0.23 1.01 -0.75 4.35 4.91 1xhcA1 LEU 207 HB2 0.25 -0.03 0.01 -0.04 1.64 1.84 1xhcA1 LEU 207 HB3 0.08 -0.15 0.18 -0.04 1.64 1.71 1xhcA1 LEU 207 HG 0.06 0.22 -0.08 -0.04 1.64 1.80 1xhcA1 LEU 207 HD13 0.13 0.01 -0.14 -0.04 0.93 0.88 1xhcA1 LEU 207 HD23 0.04 -0.02 -0.08 -0.04 0.89 0.79 1xhcA1 THR 208 H -0.03 0.84 0.37 -0.55 8.28 8.92 1xhcA1 THR 208 HA -0.02 0.33 1.02 -0.75 4.39 4.97 1xhcA1 THR 208 HB -0.02 -0.18 0.10 -0.04 4.32 4.18 1xhcA1 THR 208 HG23 -0.11 0.03 -0.31 -0.04 1.22 0.78 1xhcA1 ASN 209 H 0.00 0.17 0.27 -0.55 8.53 8.43 1xhcA1 ASN 209 HA 0.01 0.11 0.61 -0.75 4.76 4.73 1xhcA1 ASN 209 HB2 0.01 0.06 0.06 -0.04 2.88 2.97 1xhcA1 ASN 209 HB3 0.01 0.01 0.16 -0.04 2.79 2.93 1xhcA1 ASN 209 HD21 0.02 0.35 0.24 -0.04 7.03 7.60 1xhcA1 ASN 209 HD22 0.02 0.02 -0.03 -0.04 7.74 7.71 1xhcA1 SER 210 H 0.02 -0.01 -0.16 -0.55 8.46 7.75 1xhcA1 SER 210 HA 0.03 0.23 0.70 -0.75 4.49 4.70 1xhcA1 SER 210 HB2 0.06 0.03 0.12 -0.04 3.95 4.12 1xhcA1 SER 210 HB3 0.04 0.02 -0.01 -0.04 3.93 3.94 1xhcA1 GLY 211 H 0.01 0.11 -0.23 -0.55 8.43 7.77 1xhcA1 GLY 211 HA2 0.05 0.07 0.08 -0.51 4.01 3.70 1xhcA1 GLY 211 HA3 0.04 0.19 0.83 -0.51 4.01 4.55 1xhcA1 PHE 212 H 0.10 0.25 0.13 -0.55 8.34 8.27 1xhcA1 PHE 212 HA -0.09 0.25 1.03 -0.75 4.62 5.05 1xhcA1 PHE 212 HB2 -0.04 -0.03 -0.09 -0.04 3.15 2.95 1xhcA1 PHE 212 HB3 -0.05 0.00 0.06 -0.04 3.06 3.03 1xhcA1 PHE 212 HD2 -0.05 -0.02 -0.30 -0.04 7.28 6.87 1xhcA1 PHE 212 HE2 -0.06 0.00 -0.37 -0.04 7.38 6.91 1xhcA1 PHE 212 HZ -0.08 -0.11 -0.39 -0.04 7.32 6.70 1xhcA1 ILE 213 H -0.68 0.74 0.28 -0.55 8.25 8.05 1xhcA1 ILE 213 HA -0.33 0.12 0.82 -0.75 4.18 4.04 1xhcA1 ILE 213 HB -0.47 -0.04 0.08 -0.04 1.89 1.43 1xhcA1 ILE 213 HG12 -1.72 0.03 -0.14 -0.04 1.49 -0.39 1xhcA1 ILE 213 HG13 -0.70 0.04 -0.34 -0.04 1.21 0.17 1xhcA1 ILE 213 HG23 -0.34 0.02 -0.16 -0.04 0.93 0.41 1xhcA1 ILE 213 HD13 -0.47 -0.00 -0.21 -0.04 0.88 0.16 1xhcA1 GLU 214 H -0.15 0.15 0.13 -0.55 8.60 8.19 1xhcA1 GLU 214 HA -0.17 0.17 0.65 -0.75 4.29 4.19 1xhcA1 GLU 214 HB2 0.05 -0.04 0.05 -0.04 2.09 2.12 1xhcA1 GLU 214 HB3 -0.02 -0.01 0.12 -0.04 1.99 2.04 1xhcA1 GLU 214 HG2 -0.00 0.01 -0.24 -0.04 2.34 2.06 1xhcA1 GLU 214 HG3 0.04 0.09 0.06 -0.04 2.34 2.49 1xhcA1 GLY 215 H -0.08 0.72 0.23 -0.55 8.43 8.75 1xhcA1 GLY 215 HA2 -0.03 -0.02 0.31 -0.51 4.01 3.76 1xhcA1 GLY 215 HA3 -0.06 0.06 0.34 -0.51 4.01 3.83 1xhcA1 LYS 216 H -0.01 0.13 0.10 -0.55 8.42 8.08 1xhcA1 LYS 216 HA -0.03 0.41 0.90 -0.75 4.32 4.84 1xhcA1 LYS 216 HB2 0.00 0.00 0.17 -0.04 1.87 2.01 1xhcA1 LYS 216 HB3 -0.01 -0.05 0.11 -0.04 1.79 1.81 1xhcA1 LYS 216 HG2 0.01 -0.02 0.10 -0.04 1.46 1.50 1xhcA1 LYS 216 HG3 0.00 0.03 -0.02 -0.04 1.46 1.43 1xhcA1 LYS 216 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.65 1xhcA1 LYS 216 HD3 0.01 -0.04 0.02 -0.04 1.68 1.62 1xhcA1 LYS 216 HE2 0.01 0.04 0.04 -0.04 2.99 3.04 1xhcA1 LYS 216 HE3 0.01 0.03 -0.07 -0.04 2.99 2.92 1xhcA1 VAL 217 H -0.02 0.06 -0.13 -0.55 8.24 7.60 1xhcA1 VAL 217 HA -0.01 0.19 0.93 -0.75 4.13 4.50 1xhcA1 VAL 217 HB -0.04 0.16 0.24 -0.04 2.12 2.43 1xhcA1 VAL 217 HG13 -0.05 -0.02 -0.10 -0.04 0.97 0.76 1xhcA1 VAL 217 HG23 -0.02 -0.01 -0.14 -0.04 0.95 0.73 1xhcA1 LYS 218 H -0.00 0.36 0.17 -0.55 8.42 8.40 1xhcA1 LYS 218 HA -0.04 0.23 0.95 -0.75 4.32 4.72 1xhcA1 LYS 218 HB2 0.01 0.10 0.09 -0.04 1.87 2.04 1xhcA1 LYS 218 HB3 -0.02 -0.10 -0.10 -0.04 1.79 1.53 1xhcA1 LYS 218 HG2 -0.05 -0.09 -0.20 -0.04 1.46 1.08 1xhcA1 LYS 218 HG3 -0.06 0.02 -0.34 -0.04 1.46 1.05 1xhcA1 LYS 218 HD2 -0.01 -0.03 -0.44 -0.04 1.69 1.17 1xhcA1 LYS 218 HD3 0.04 0.12 -0.11 -0.04 1.68 1.69 1xhcA1 LYS 218 HE2 -0.05 -0.08 -0.07 -0.04 2.99 2.75 1xhcA1 LYS 218 HE3 -0.09 -0.07 -0.20 -0.04 2.99 2.59 1xhcA1 ILE 219 H -0.03 0.80 0.34 -0.55 8.25 8.81 1xhcA1 ILE 219 HA -0.01 0.23 1.09 -0.75 4.18 4.73 1xhcA1 ILE 219 HB -0.04 -0.02 0.08 -0.04 1.89 1.88 1xhcA1 ILE 219 HG12 -0.04 -0.03 -0.15 -0.04 1.49 1.22 1xhcA1 ILE 219 HG13 -0.03 -0.01 -0.58 -0.04 1.21 0.54 1xhcA1 ILE 219 HG23 -0.02 -0.03 -0.28 -0.04 0.93 0.56 1xhcA1 ILE 219 HD13 -0.07 0.02 -0.16 -0.04 0.88 0.62 1xhcA1 CYS 220 H -0.01 0.89 0.38 -0.55 8.50 9.22 1xhcA1 CYS 220 HA -0.01 0.09 0.77 -0.75 4.58 4.67 1xhcA1 CYS 220 HB2 -0.00 -0.00 0.03 -0.04 2.97 2.96 1xhcA1 CYS 220 HB3 -0.00 0.05 0.14 -0.04 2.97 3.12 1xhcA1 ALA 221 H -0.01 0.95 0.30 -0.55 8.40 9.10 1xhcA1 ALA 221 HA -0.03 0.09 0.78 -0.75 4.34 4.43 1xhcA1 ALA 221 HB3 -0.06 -0.03 0.04 -0.04 1.41 1.32 1xhcA1 ILE 222 H -0.02 0.28 0.09 -0.55 8.25 8.06 1xhcA1 ILE 222 HA 0.00 0.12 0.93 -0.75 4.18 4.48 1xhcA1 ILE 222 HB 0.00 0.03 0.14 -0.04 1.89 2.02 1xhcA1 ILE 222 HG12 -0.00 -0.03 -0.06 -0.04 1.49 1.36 1xhcA1 ILE 222 HG13 -0.00 0.06 -0.15 -0.04 1.21 1.08 1xhcA1 ILE 222 HG23 0.01 0.01 -0.11 -0.04 0.93 0.80 1xhcA1 ILE 222 HD13 0.00 0.01 -0.18 -0.04 0.88 0.68 1xhcA1 GLY 223 H -0.04 0.04 0.05 -0.55 8.43 7.93 1xhcA1 GLY 223 HA2 -0.04 -0.03 0.32 -0.51 4.01 3.75 1xhcA1 GLY 223 HA3 -0.01 0.32 0.97 -0.51 4.01 4.78 1xhcA1 ILE 224 H 0.01 0.23 0.22 -0.55 8.25 8.16 1xhcA1 ILE 224 HA 0.02 0.20 0.98 -0.75 4.18 4.63 1xhcA1 ILE 224 HB 0.04 0.00 -0.06 -0.04 1.89 1.83 1xhcA1 ILE 224 HG12 0.03 -0.07 0.06 -0.04 1.49 1.48 1xhcA1 ILE 224 HG13 0.04 0.10 -0.17 -0.04 1.21 1.14 1xhcA1 ILE 224 HG23 0.02 -0.04 -0.20 -0.04 0.93 0.67 1xhcA1 ILE 224 HD13 0.08 -0.00 -0.07 -0.04 0.88 0.85 1xhcA1 VAL 225 H 0.03 0.67 0.20 -0.55 8.24 8.59 1xhcA1 VAL 225 HA 0.03 0.22 0.82 -0.75 4.13 4.44 1xhcA1 VAL 225 HB 0.02 -0.07 0.07 -0.04 2.12 2.10 1xhcA1 VAL 225 HG13 0.02 0.04 -0.03 -0.04 0.97 0.96 1xhcA1 VAL 225 HG23 0.02 -0.01 -0.17 -0.04 0.95 0.75 1xhcA1 PRO 226 HA 0.05 0.02 0.63 -0.51 4.44 4.63 1xhcA1 PRO 226 HB2 0.04 0.16 0.17 -0.04 2.28 2.62 1xhcA1 PRO 226 HB3 0.06 0.03 0.18 -0.04 2.02 2.25 1xhcA1 PRO 226 HG2 0.05 0.02 -0.13 -0.04 2.03 1.93 1xhcA1 PRO 226 HG3 0.06 0.05 0.01 -0.04 2.03 2.11 1xhcA1 PRO 226 HD2 0.03 0.20 0.23 -0.04 3.68 4.10 1xhcA1 PRO 226 HD3 0.04 0.13 0.01 -0.04 3.65 3.79 1xhcA1 ASN 227 H 0.05 0.63 0.23 -0.55 8.53 8.89 1xhcA1 ASN 227 HA 0.03 0.07 0.70 -0.75 4.76 4.81 1xhcA1 ASN 227 HB2 0.04 0.07 -0.04 -0.04 2.88 2.91 1xhcA1 ASN 227 HB3 0.03 -0.10 0.02 -0.04 2.79 2.70 1xhcA1 ASN 227 HD21 0.05 -0.04 -0.27 -0.04 7.03 6.73 1xhcA1 ASN 227 HD22 0.05 0.59 -0.02 -0.04 7.74 8.31 1xhcA1 VAL 228 H 0.03 0.27 0.16 -0.55 8.24 8.14 1xhcA1 VAL 228 HA 0.03 0.14 0.77 -0.75 4.13 4.32 1xhcA1 VAL 228 HB 0.03 -0.04 -0.03 -0.04 2.12 2.04 1xhcA1 VAL 228 HG13 0.04 0.06 -0.38 -0.04 0.97 0.65 1xhcA1 VAL 228 HG23 0.03 0.05 -0.17 -0.04 0.95 0.81 1xhcA1 ASP 229 H 0.02 0.10 0.04 -0.55 8.40 8.01 1xhcA1 ASP 229 HA 0.02 0.13 0.34 -0.75 4.63 4.37 1xhcA1 ASP 229 HB2 0.02 -0.04 0.09 -0.04 2.71 2.73 1xhcA1 ASP 229 HB3 0.02 0.10 -0.06 -0.04 2.70 2.72 1xhcA1 LEU 230 H 0.02 0.05 -0.17 -0.55 8.37 7.73 1xhcA1 LEU 230 HA 0.01 0.22 0.43 -0.75 4.35 4.27 1xhcA1 LEU 230 HB2 0.02 0.08 -0.01 -0.04 1.64 1.68 1xhcA1 LEU 230 HB3 0.01 -0.09 -0.04 -0.04 1.64 1.48 1xhcA1 LEU 230 HG 0.01 0.01 -0.44 -0.04 1.64 1.17 1xhcA1 LEU 230 HD13 0.01 0.07 -0.47 -0.04 0.93 0.50 1xhcA1 LEU 230 HD23 0.01 -0.00 -0.15 -0.04 0.89 0.70 1xhcA1 ALA 231 H 0.02 0.03 -0.31 -0.55 8.40 7.59 1xhcA1 ALA 231 HA -0.00 0.06 0.42 -0.75 4.34 4.06 1xhcA1 ALA 231 HB3 0.01 0.03 0.02 -0.04 1.41 1.43 1xhcA1 ARG 232 H 0.02 0.61 0.01 -0.55 8.46 8.54 1xhcA1 ARG 232 HA 0.03 0.17 0.37 -0.75 4.34 4.15 1xhcA1 ARG 232 HB2 0.03 0.06 0.08 -0.04 1.90 2.02 1xhcA1 ARG 232 HB3 0.02 0.00 0.15 -0.04 1.80 1.93 1xhcA1 ARG 232 HG2 0.02 0.02 -0.14 -0.04 1.67 1.53 1xhcA1 ARG 232 HG3 0.03 -0.00 0.02 -0.04 1.67 1.68 1xhcA1 ARG 233 H 0.02 0.55 -0.16 -0.55 8.46 8.31 1xhcA1 ARG 233 HA 0.02 0.08 0.58 -0.75 4.34 4.27 1xhcA1 ARG 233 HB2 0.01 -0.04 0.17 -0.04 1.90 2.00 1xhcA1 ARG 233 HB3 0.01 -0.05 0.12 -0.04 1.80 1.85 1xhcA1 ARG 233 HG2 0.01 0.13 0.17 -0.04 1.67 1.94 1xhcA1 ARG 233 HG3 0.01 -0.02 -0.05 -0.04 1.67 1.58 1xhcA1 ARG 233 HD2 0.01 -0.05 0.03 -0.04 3.22 3.18 1xhcA1 ARG 233 HD3 0.01 -0.08 0.01 -0.04 3.22 3.12 1xhcA1 SER 234 H 0.01 0.36 -0.38 -0.55 8.46 7.90 1xhcA1 SER 234 HA 0.01 0.14 0.92 -0.75 4.49 4.80 1xhcA1 SER 234 HB2 -0.00 0.01 0.19 -0.04 3.95 4.10 1xhcA1 SER 234 HB3 0.01 0.05 0.31 -0.04 3.93 4.25 1xhcA1 GLY 235 H 0.00 0.42 -0.21 -0.55 8.43 8.09 1xhcA1 GLY 235 HA2 0.00 0.02 0.27 -0.51 4.01 3.79 1xhcA1 GLY 235 HA3 -0.02 0.05 0.44 -0.51 4.01 3.97 1xhcA1 ILE 236 H -0.03 0.45 -0.14 -0.55 8.25 7.97 1xhcA1 ILE 236 HA -0.20 0.06 0.64 -0.75 4.18 3.93 1xhcA1 ILE 236 HB -0.02 -0.10 -0.05 -0.04 1.89 1.68 1xhcA1 ILE 236 HG12 -0.07 0.03 -0.15 -0.04 1.49 1.26 1xhcA1 ILE 236 HG13 -0.04 0.12 -0.26 -0.04 1.21 0.99 1xhcA1 ILE 236 HG23 -0.04 -0.01 -0.06 -0.04 0.93 0.78 1xhcA1 ILE 236 HD13 -0.03 -0.02 -0.06 -0.04 0.88 0.73 1xhcA1 HIS 237 H -0.22 0.06 0.16 -0.55 8.41 7.86 1xhcA1 HIS 237 HA 0.00 0.12 0.33 -0.75 4.63 4.33 1xhcA1 HIS 237 HB2 -0.00 -0.05 0.14 -0.04 3.26 3.31 1xhcA1 HIS 237 HB3 -0.00 0.06 0.03 -0.04 3.20 3.24 1xhcA1 HIS 237 HD2 0.00 0.02 -0.13 -0.04 6.97 6.82 1xhcA1 HIS 237 HE1 -0.00 0.01 0.04 -0.04 7.75 7.76 1xhcA1 THR 238 H 0.10 0.29 0.27 -0.55 8.28 8.40 1xhcA1 THR 238 HA 0.05 0.04 0.97 -0.75 4.39 4.70 1xhcA1 THR 238 HB 0.04 0.10 -0.12 -0.04 4.32 4.30 1xhcA1 THR 238 HG23 0.04 0.06 -0.20 -0.04 1.22 1.08 1xhcA1 GLY 239 H 0.03 0.62 0.06 -0.55 8.43 8.59 1xhcA1 GLY 239 HA2 0.01 0.16 0.47 -0.51 4.01 4.14 1xhcA1 GLY 239 HA3 0.01 -0.07 0.43 -0.51 4.01 3.87 1xhcA1 ARG 240 H 0.01 0.10 0.11 -0.55 8.46 8.13 1xhcA1 ARG 240 HA 0.02 0.12 0.55 -0.75 4.34 4.28 1xhcA1 ARG 240 HB2 0.02 0.02 0.10 -0.04 1.90 2.00 1xhcA1 ARG 240 HB3 0.02 -0.05 0.09 -0.04 1.80 1.82 1xhcA1 ARG 240 HG2 0.04 0.01 -0.31 -0.04 1.67 1.36 1xhcA1 ARG 240 HG3 0.03 0.02 0.06 -0.04 1.67 1.73 1xhcA1 ARG 240 HD2 0.02 0.01 0.02 -0.04 3.22 3.23 1xhcA1 ARG 240 HD3 0.03 0.01 -0.02 -0.04 3.22 3.20 1xhcA1 GLY 241 H 0.03 -0.02 -0.14 -0.55 8.43 7.76 1xhcA1 GLY 241 HA2 0.05 0.20 0.61 -0.51 4.01 4.36 1xhcA1 GLY 241 HA3 0.06 0.06 0.07 -0.51 4.01 3.68 1xhcA1 ILE 242 H 0.06 0.75 0.25 -0.55 8.25 8.76 1xhcA1 ILE 242 HA 0.05 0.10 0.62 -0.75 4.18 4.19 1xhcA1 ILE 242 HB 0.06 -0.07 0.00 -0.04 1.89 1.85 1xhcA1 ILE 242 HG12 0.03 -0.00 0.01 -0.04 1.49 1.49 1xhcA1 ILE 242 HG13 0.05 0.08 0.05 -0.04 1.21 1.35 1xhcA1 ILE 242 HG23 0.03 0.03 -0.15 -0.04 0.93 0.80 1xhcA1 ILE 242 HD13 0.03 -0.02 -0.01 -0.04 0.88 0.84 1xhcA1 LEU 243 H 0.05 0.48 0.30 -0.55 8.37 8.66 1xhcA1 LEU 243 HA 0.04 0.14 0.51 -0.75 4.35 4.29 1xhcA1 LEU 243 HB2 0.06 0.01 0.07 -0.04 1.64 1.74 1xhcA1 LEU 243 HB3 0.02 0.02 -0.04 -0.04 1.64 1.60 1xhcA1 LEU 243 HG 0.04 -0.05 -0.16 -0.04 1.64 1.43 1xhcA1 LEU 243 HD13 0.02 0.01 -0.22 -0.04 0.93 0.70 1xhcA1 LEU 243 HD23 0.00 -0.03 -0.12 -0.04 0.89 0.71 1xhcA1 ILE 244 H 0.06 0.58 0.35 -0.55 8.25 8.70 1xhcA1 ILE 244 HA 0.05 0.37 0.83 -0.75 4.18 4.67 1xhcA1 ILE 244 HB 0.09 -0.08 -0.12 -0.04 1.89 1.75 1xhcA1 ILE 244 HG12 0.15 -0.07 -0.19 -0.04 1.49 1.34 1xhcA1 ILE 244 HG13 0.11 -0.00 -0.19 -0.04 1.21 1.09 1xhcA1 ILE 244 HG23 0.14 0.04 -0.39 -0.04 0.93 0.67 1xhcA1 ILE 244 HD13 0.24 0.04 -0.14 -0.04 0.88 0.98 1xhcA1 ASP 245 H 0.03 0.46 0.21 -0.55 8.40 8.55 1xhcA1 ASP 245 HA 0.14 0.17 0.81 -0.75 4.63 5.00 1xhcA1 ASP 245 HB2 0.04 -0.07 0.23 -0.04 2.71 2.86 1xhcA1 ASP 245 HB3 0.03 0.13 0.10 -0.04 2.70 2.91 1xhcA1 ASP 246 H -0.03 0.19 0.17 -0.55 8.40 8.18 1xhcA1 ASP 246 HA -0.90 0.14 0.42 -0.75 4.63 3.53 1xhcA1 ASP 246 HB2 -0.15 0.06 0.18 -0.04 2.71 2.76 1xhcA1 ASP 246 HB3 -0.34 -0.01 0.12 -0.04 2.70 2.43 1xhcA1 ASN 247 H -0.04 -0.01 -0.29 -0.55 8.53 7.64 1xhcA1 ASN 247 HA 0.06 0.26 0.80 -0.75 4.76 5.13 1xhcA1 ASN 247 HB2 0.08 -0.07 0.06 -0.04 2.88 2.91 1xhcA1 ASN 247 HB3 0.20 0.08 0.15 -0.04 2.79 3.17 1xhcA1 ASN 247 HD21 0.07 0.02 -0.00 -0.04 7.03 7.07 1xhcA1 ASN 247 HD22 0.11 0.03 0.01 -0.04 7.74 7.85 1xhcA1 PHE 248 H -0.18 0.40 -0.31 -0.55 8.34 7.69 1xhcA1 PHE 248 HA 0.15 0.08 0.27 -0.75 4.62 4.37 1xhcA1 PHE 248 HB2 0.19 0.20 0.05 -0.04 3.15 3.55 1xhcA1 PHE 248 HB3 0.14 0.06 0.20 -0.04 3.06 3.42 1xhcA1 PHE 248 HD2 0.08 0.12 -0.12 -0.04 7.28 7.32 1xhcA1 PHE 248 HE2 -0.12 -0.07 -0.02 -0.04 7.38 7.13 1xhcA1 PHE 248 HZ -0.88 -0.07 0.01 -0.04 7.32 6.34 1xhcA1 ARG 249 H 0.09 -0.10 -0.33 -0.55 8.46 7.57 1xhcA1 ARG 249 HA -0.32 0.17 0.74 -0.75 4.34 4.17 1xhcA1 ARG 249 HB2 -0.05 -0.19 0.10 -0.04 1.90 1.72 1xhcA1 ARG 249 HB3 -0.19 0.20 0.01 -0.04 1.80 1.78 1xhcA1 ARG 249 HG2 -0.82 0.06 -0.05 -0.04 1.67 0.82 1xhcA1 ARG 249 HG3 0.06 0.04 -0.15 -0.04 1.67 1.58 1xhcA1 ARG 249 HD2 -0.09 0.02 -0.01 -0.04 3.22 3.10 1xhcA1 ARG 249 HD3 0.04 0.05 -0.03 -0.04 3.22 3.24 1xhcA1 THR 250 H -0.13 0.61 0.41 -0.55 8.28 8.62 1xhcA1 THR 250 HA 0.00 0.30 0.68 -0.75 4.39 4.62 1xhcA1 THR 250 HB -0.02 -0.14 0.17 -0.04 4.32 4.29 1xhcA1 THR 250 HG23 0.01 -0.00 -0.27 -0.04 1.22 0.91 1xhcA1 SER 251 H -0.04 0.12 0.20 -0.55 8.46 8.20 1xhcA1 SER 251 HA -0.01 0.12 0.55 -0.75 4.49 4.39 1xhcA1 SER 251 HB2 -0.08 0.05 0.18 -0.04 3.95 4.05 1xhcA1 SER 251 HB3 0.05 0.02 0.19 -0.04 3.93 4.15 1xhcA1 ALA 252 H -0.08 0.01 -0.32 -0.55 8.40 7.47 1xhcA1 ALA 252 HA -0.06 0.14 0.80 -0.75 4.34 4.47 1xhcA1 ALA 252 HB3 -0.05 0.02 -0.01 -0.04 1.41 1.33 1xhcA1 LYS 253 H -0.03 0.14 0.13 -0.55 8.42 8.11 1xhcA1 LYS 253 HA -0.06 0.01 0.50 -0.75 4.32 4.03 1xhcA1 LYS 253 HB2 -0.01 0.01 0.14 -0.04 1.87 1.97 1xhcA1 LYS 253 HB3 -0.00 0.01 0.14 -0.04 1.79 1.89 1xhcA1 LYS 253 HG2 0.02 0.07 -0.24 -0.04 1.46 1.26 1xhcA1 LYS 253 HG3 -0.00 -0.04 0.04 -0.04 1.46 1.42 1xhcA1 LYS 253 HD2 0.00 -0.02 0.03 -0.04 1.69 1.65 1xhcA1 LYS 253 HD3 0.00 0.02 0.00 -0.04 1.68 1.66 1xhcA1 LYS 253 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 1xhcA1 LYS 253 HE3 0.01 0.04 -0.01 -0.04 2.99 3.00 1xhcA1 ASP 254 H -0.08 0.11 0.19 -0.55 8.40 8.08 1xhcA1 ASP 254 HA 0.06 0.01 0.37 -0.75 4.63 4.32 1xhcA1 ASP 254 HB2 0.16 0.20 0.06 -0.04 2.71 3.09 1xhcA1 ASP 254 HB3 0.21 0.09 0.28 -0.04 2.70 3.23 1xhcA1 VAL 255 H -0.13 0.44 -0.29 -0.55 8.24 7.71 1xhcA1 VAL 255 HA -0.03 0.37 1.11 -0.75 4.13 4.82 1xhcA1 VAL 255 HB -0.07 -0.07 0.06 -0.04 2.12 2.00 1xhcA1 VAL 255 HG13 -0.06 -0.02 -0.08 -0.04 0.97 0.76 1xhcA1 VAL 255 HG23 -0.05 0.05 -0.23 -0.04 0.95 0.68 1xhcA1 TYR 256 H 0.18 0.65 0.42 -0.55 8.29 8.99 1xhcA1 TYR 256 HA 0.05 0.15 1.08 -0.75 4.56 5.08 1xhcA1 TYR 256 HB2 -0.02 -0.07 0.06 -0.04 3.06 3.00 1xhcA1 TYR 256 HB3 0.06 0.06 0.09 -0.04 2.98 3.15 1xhcA1 TYR 256 HD2 0.05 0.09 -0.25 -0.04 7.15 7.01 1xhcA1 TYR 256 HE2 0.03 0.03 -0.09 -0.04 6.85 6.77 1xhcA1 ALA 257 H 0.24 0.68 0.30 -0.55 8.40 9.07 1xhcA1 ALA 257 HA 0.08 0.19 0.71 -0.75 4.34 4.56 1xhcA1 ALA 257 HB3 0.09 -0.01 -0.03 -0.04 1.41 1.41 1xhcA1 ILE 258 H 0.04 0.51 0.28 -0.55 8.25 8.53 1xhcA1 ILE 258 HA 0.13 0.20 0.71 -0.75 4.18 4.46 1xhcA1 ILE 258 HB -0.24 -0.08 0.04 -0.04 1.89 1.57 1xhcA1 ILE 258 HG12 -0.08 0.06 -0.16 -0.04 1.49 1.26 1xhcA1 ILE 258 HG13 -0.06 -0.18 -0.26 -0.04 1.21 0.67 1xhcA1 ILE 258 HG23 -0.49 0.04 -0.25 -0.04 0.93 0.19 1xhcA1 ILE 258 HD13 -0.17 0.05 -0.19 -0.04 0.88 0.53 1xhcA1 GLY 259 H 0.06 0.22 0.17 -0.55 8.43 8.33 1xhcA1 GLY 259 HA2 0.04 0.02 0.35 -0.51 4.01 3.92 1xhcA1 GLY 259 HA3 0.04 0.02 0.48 -0.51 4.01 4.03 1xhcA1 ASP 260 H 0.07 0.08 0.18 -0.55 8.40 8.19 1xhcA1 ASP 260 HA 0.10 0.06 0.30 -0.75 4.63 4.34 1xhcA1 ASP 260 HB2 0.07 -0.14 0.03 -0.04 2.71 2.64 1xhcA1 ASP 260 HB3 0.08 0.13 -0.26 -0.04 2.70 2.60 1xhcA1 CYS 261 H 0.07 -0.01 -0.32 -0.55 8.50 7.69 1xhcA1 CYS 261 HA 0.06 0.18 0.68 -0.75 4.58 4.75 1xhcA1 CYS 261 HB2 0.05 0.15 0.07 -0.04 2.97 3.20 1xhcA1 CYS 261 HB3 0.05 -0.13 0.07 -0.04 2.97 2.93 1xhcA1 ALA 262 H 0.11 0.37 -0.36 -0.55 8.40 7.97 1xhcA1 ALA 262 HA 0.11 0.20 0.45 -0.75 4.34 4.35 1xhcA1 ALA 262 HB3 0.19 -0.01 -0.28 -0.04 1.41 1.27 1xhcA1 GLU 263 H 0.10 0.78 0.16 -0.55 8.60 9.09 1xhcA1 GLU 263 HA 0.11 0.39 0.83 -0.75 4.29 4.88 1xhcA1 GLU 263 HB2 0.06 -0.05 -0.26 -0.04 2.09 1.80 1xhcA1 GLU 263 HB3 0.04 0.01 -0.20 -0.04 1.99 1.80 1xhcA1 GLU 263 HG2 -0.00 -0.10 -0.42 -0.04 2.34 1.78 1xhcA1 GLU 263 HG3 0.04 0.11 -0.45 -0.04 2.34 1.99 1xhcA1 TYR 264 H 0.13 0.72 0.20 -0.55 8.29 8.78 1xhcA1 TYR 264 HA -0.16 0.27 0.90 -0.75 4.56 4.81 1xhcA1 TYR 264 HB2 -0.47 0.06 -0.11 -0.04 3.06 2.50 1xhcA1 TYR 264 HB3 -0.49 -0.01 0.04 -0.04 2.98 2.48 1xhcA1 TYR 264 HD2 -0.49 0.16 -0.17 -0.04 7.15 6.61 1xhcA1 TYR 264 HE2 -0.20 -0.06 -0.04 -0.04 6.85 6.50 1xhcA1 SER 265 H -0.72 0.23 0.10 -0.55 8.46 7.52 1xhcA1 SER 265 HA -0.34 0.04 0.31 -0.75 4.49 3.75 1xhcA1 SER 265 HB2 -0.48 0.07 0.02 -0.04 3.95 3.52 1xhcA1 SER 265 HB3 -0.29 0.03 0.17 -0.04 3.93 3.80 1xhcA1 GLY 266 H -0.12 0.06 -0.32 -0.55 8.43 7.51 1xhcA1 GLY 266 HA2 -0.03 -0.05 0.21 -0.51 4.01 3.63 1xhcA1 GLY 266 HA3 -0.04 0.11 0.31 -0.51 4.01 3.88 1xhcA1 ILE 267 H -0.01 0.55 -0.60 -0.55 8.25 7.64 1xhcA1 ILE 267 HA 0.08 0.13 0.69 -0.75 4.18 4.32 1xhcA1 ILE 267 HB 0.19 0.07 0.06 -0.04 1.89 2.18 1xhcA1 ILE 267 HG12 0.08 -0.02 -0.07 -0.04 1.49 1.44 1xhcA1 ILE 267 HG13 0.04 0.07 -0.15 -0.04 1.21 1.13 1xhcA1 ILE 267 HG23 0.19 0.01 -0.23 -0.04 0.93 0.85 1xhcA1 ILE 267 HD13 0.13 0.01 -0.11 -0.04 0.88 0.87 1xhcA1 ILE 268 H 0.10 0.31 0.13 -0.55 8.25 8.24 1xhcA1 ILE 268 HA 0.17 0.21 0.57 -0.75 4.18 4.38 1xhcA1 ILE 268 HB 0.09 -0.00 0.07 -0.04 1.89 2.00 1xhcA1 ILE 268 HG12 0.10 0.12 -0.32 -0.04 1.49 1.36 1xhcA1 ILE 268 HG13 0.10 0.04 -0.24 -0.04 1.21 1.07 1xhcA1 ILE 268 HG23 0.11 -0.01 -0.14 -0.04 0.93 0.84 1xhcA1 ILE 268 HD13 0.06 -0.02 -0.27 -0.04 0.88 0.61 1xhcA1 ALA 269 H 0.20 0.16 -0.00 -0.55 8.40 8.21 1xhcA1 ALA 269 HA 0.15 0.19 0.32 -0.75 4.34 4.25 1xhcA1 ALA 269 HB3 0.18 -0.02 0.06 -0.04 1.41 1.58 1xhcA1 GLY 270 H 0.14 0.02 -0.05 -0.55 8.43 7.99 1xhcA1 GLY 270 HA2 0.15 -0.03 0.20 -0.51 4.01 3.81 1xhcA1 GLY 270 HA3 0.18 0.25 0.31 -0.51 4.01 4.24 1xhcA1 THR 271 H 0.12 0.05 -0.04 -0.55 8.28 7.85 1xhcA1 THR 271 HA 0.10 0.26 0.82 -0.75 4.39 4.81 1xhcA1 THR 271 HB -0.03 -0.08 0.18 -0.04 4.32 4.34 1xhcA1 THR 271 HG23 0.04 0.09 -0.16 -0.04 1.22 1.15 1xhcA1 ALA 272 H 0.03 0.26 0.19 -0.55 8.40 8.34 1xhcA1 ALA 272 HA 0.06 0.04 0.62 -0.75 4.34 4.30 1xhcA1 ALA 272 HB3 0.06 0.05 0.15 -0.04 1.41 1.64 1xhcA1 LYS 273 H -0.01 0.10 0.01 -0.55 8.42 7.96 1xhcA1 LYS 273 HA -0.00 0.16 0.47 -0.75 4.32 4.20 1xhcA1 LYS 273 HB2 -0.06 0.01 0.16 -0.04 1.87 1.94 1xhcA1 LYS 273 HB3 -0.04 -0.03 0.11 -0.04 1.79 1.79 1xhcA1 LYS 273 HG2 -0.00 0.00 -0.06 -0.04 1.46 1.36 1xhcA1 LYS 273 HG3 -0.03 0.03 0.06 -0.04 1.46 1.49 1xhcA1 LYS 273 HD2 -0.09 -0.08 0.13 -0.04 1.69 1.60 1xhcA1 LYS 273 HD3 -0.06 0.09 0.10 -0.04 1.68 1.77 1xhcA1 LYS 273 HE2 0.01 -0.02 0.01 -0.04 2.99 2.94 1xhcA1 LYS 273 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.91 1xhcA1 ALA 274 H 0.03 0.01 -0.20 -0.55 8.40 7.70 1xhcA1 ALA 274 HA 0.11 0.19 0.54 -0.75 4.34 4.42 1xhcA1 ALA 274 HB3 0.12 0.02 0.04 -0.04 1.41 1.55 1xhcA1 ALA 275 H 0.04 0.38 -0.18 -0.55 8.40 8.09 1xhcA1 ALA 275 HA -0.03 -0.03 0.50 -0.75 4.34 4.03 1xhcA1 ALA 275 HB3 0.03 -0.01 0.13 -0.04 1.41 1.52 1xhcA1 MET 276 H -0.01 0.54 -0.20 -0.55 8.47 8.25 1xhcA1 MET 276 HA -0.07 0.09 0.55 -0.75 4.52 4.33 1xhcA1 MET 276 HB2 -0.01 0.08 0.14 -0.04 2.15 2.31 1xhcA1 MET 276 HB3 -0.04 0.03 -0.00 -0.04 2.03 1.98 1xhcA1 MET 276 HG2 -0.02 0.11 0.04 -0.04 2.63 2.72 1xhcA1 MET 276 HG3 0.02 0.03 0.04 -0.04 2.56 2.61 1xhcA1 MET 276 HE3 0.10 -0.04 -0.01 -0.04 2.10 2.10 1xhcA1 GLU 277 H -0.02 0.47 -0.09 -0.55 8.60 8.42 1xhcA1 GLU 277 HA -0.03 0.09 0.60 -0.75 4.29 4.20 1xhcA1 GLU 277 HB2 0.09 0.05 0.23 -0.04 2.09 2.41 1xhcA1 GLU 277 HB3 0.19 -0.00 -0.01 -0.04 1.99 2.12 1xhcA1 GLU 277 HG2 0.04 0.01 0.04 -0.04 2.34 2.39 1xhcA1 GLU 277 HG3 0.10 0.01 0.02 -0.04 2.34 2.44 1xhcA1 GLN 278 H -0.25 0.60 -0.05 -0.55 8.47 8.23 1xhcA1 GLN 278 HA -0.67 0.05 0.52 -0.75 4.36 3.51 1xhcA1 GLN 278 HB2 -0.30 0.04 0.20 -0.04 2.15 2.05 1xhcA1 GLN 278 HB3 -0.67 -0.02 0.05 -0.04 2.02 1.34 1xhcA1 GLN 278 HG2 -0.76 0.04 0.04 -0.04 2.40 1.68 1xhcA1 GLN 278 HG3 -0.67 0.11 0.09 -0.04 2.39 1.88 1xhcA1 GLN 278 HE21 0.21 -0.11 -0.02 -0.04 6.97 7.02 1xhcA1 GLN 278 HE22 0.16 0.09 -0.03 -0.04 7.69 7.87 1xhcA1 ALA 279 H -0.24 0.34 -0.26 -0.55 8.40 7.71 1xhcA1 ALA 279 HA -0.29 0.03 0.42 -0.75 4.34 3.74 1xhcA1 ALA 279 HB3 -0.15 0.03 0.09 -0.04 1.41 1.35 1xhcA1 ARG 280 H -0.15 0.38 -0.24 -0.55 8.46 7.90 1xhcA1 ARG 280 HA -0.10 0.09 0.42 -0.75 4.34 3.99 1xhcA1 ARG 280 HB2 -0.06 0.08 0.17 -0.04 1.90 2.05 1xhcA1 ARG 280 HB3 -0.05 -0.00 -0.03 -0.04 1.80 1.68 1xhcA1 ARG 280 HG2 -0.08 0.01 0.01 -0.04 1.67 1.57 1xhcA1 ARG 280 HG3 -0.08 0.19 0.09 -0.04 1.67 1.83 1xhcA1 ARG 280 HD2 -0.03 -0.04 -0.00 -0.04 3.22 3.11 1xhcA1 ARG 280 HD3 -0.04 0.02 -0.01 -0.04 3.22 3.15 1xhcA1 VAL 281 H -0.15 0.47 -0.12 -0.55 8.24 7.89 1xhcA1 VAL 281 HA -0.01 0.07 0.46 -0.75 4.13 3.90 1xhcA1 VAL 281 HB -0.04 0.03 0.14 -0.04 2.12 2.21 1xhcA1 VAL 281 HG13 0.19 -0.05 -0.12 -0.04 0.97 0.94 1xhcA1 VAL 281 HG23 0.11 0.02 -0.00 -0.04 0.95 1.03 1xhcA1 LEU 282 H -0.36 0.62 -0.10 -0.55 8.37 7.98 1xhcA1 LEU 282 HA -0.07 0.02 0.37 -0.75 4.35 3.92 1xhcA1 LEU 282 HB2 -0.67 -0.03 0.04 -0.04 1.64 0.94 1xhcA1 LEU 282 HB3 -0.37 0.04 0.07 -0.04 1.64 1.33 1xhcA1 LEU 282 HG -0.29 0.04 -0.29 -0.04 1.64 1.06 1xhcA1 LEU 282 HD13 -0.37 0.00 0.01 -0.04 0.93 0.53 1xhcA1 LEU 282 HD23 -0.24 -0.02 -0.14 -0.04 0.89 0.45 1xhcA1 ALA 283 H -0.15 0.51 -0.31 -0.55 8.40 7.90 1xhcA1 ALA 283 HA -0.08 -0.00 0.40 -0.75 4.34 3.90 1xhcA1 ALA 283 HB3 -0.08 0.04 0.03 -0.04 1.41 1.37 1xhcA1 ASP 284 H -0.05 0.51 -0.13 -0.55 8.40 8.19 1xhcA1 ASP 284 HA -0.01 0.01 0.42 -0.75 4.63 4.29 1xhcA1 ASP 284 HB2 0.00 0.09 0.19 -0.04 2.71 2.95 1xhcA1 ASP 284 HB3 0.00 0.09 0.01 -0.04 2.70 2.76 1xhcA1 ILE 285 H -0.00 0.52 -0.09 -0.55 8.25 8.13 1xhcA1 ILE 285 HA 0.03 -0.01 0.19 -0.75 4.18 3.63 1xhcA1 ILE 285 HB 0.00 0.11 0.16 -0.04 1.89 2.12 1xhcA1 ILE 285 HG12 0.08 -0.14 0.09 -0.04 1.49 1.48 1xhcA1 ILE 285 HG13 0.07 0.11 0.10 -0.04 1.21 1.45 1xhcA1 ILE 285 HG23 0.08 -0.02 -0.13 -0.04 0.93 0.82 1xhcA1 ILE 285 HD13 0.22 -0.01 -0.01 -0.04 0.88 1.04 1xhcA1 LEU 286 H -0.08 0.63 -0.13 -0.55 8.37 8.24 1xhcA1 LEU 286 HA -0.08 -0.02 0.43 -0.75 4.35 3.92 1xhcA1 LEU 286 HB2 -0.09 0.11 0.09 -0.04 1.64 1.70 1xhcA1 LEU 286 HB3 -0.22 -0.04 0.02 -0.04 1.64 1.36 1xhcA1 LEU 286 HG -0.34 0.12 0.02 -0.04 1.64 1.40 1xhcA1 LEU 286 HD13 -0.36 -0.03 -0.12 -0.04 0.93 0.38 1xhcA1 LEU 286 HD23 -0.49 -0.02 -0.05 -0.04 0.89 0.29 1xhcA1 LYS 287 H 0.03 0.44 -0.41 -0.55 8.42 7.93 1xhcA1 LYS 287 HA 0.14 0.10 0.69 -0.75 4.32 4.50 1xhcA1 LYS 287 HB2 0.02 0.10 0.14 -0.04 1.87 2.09 1xhcA1 LYS 287 HB3 0.01 -0.09 0.17 -0.04 1.79 1.84 1xhcA1 LYS 287 HG2 -0.01 -0.03 -0.00 -0.04 1.46 1.38 1xhcA1 LYS 287 HG3 0.12 0.05 -0.04 -0.04 1.46 1.55 1xhcA1 LYS 287 HD2 -0.02 -0.06 -0.03 -0.04 1.69 1.54 1xhcA1 LYS 287 HD3 -0.07 -0.05 -0.01 -0.04 1.68 1.52 1xhcA1 LYS 287 HE2 -0.04 0.05 0.07 -0.04 2.99 3.03 1xhcA1 LYS 287 HE3 -0.00 -0.00 -0.14 -0.04 2.99 2.81 1xhcA1 GLY 288 H 0.04 0.44 -0.48 -0.55 8.43 7.88 1xhcA1 GLY 288 HA2 0.03 -0.02 0.27 -0.51 4.01 3.78 1xhcA1 GLY 288 HA3 0.03 0.00 0.36 -0.51 4.01 3.89 1xhcA1 GLU 289 H 0.02 0.61 -0.29 -0.55 8.60 8.40 1xhcA1 GLU 289 HA 0.01 0.14 0.81 -0.75 4.29 4.50 1xhcA1 GLU 289 HB2 0.01 -0.12 0.04 -0.04 2.09 1.98 1xhcA1 GLU 289 HB3 0.00 -0.05 0.00 -0.04 1.99 1.91 1xhcA1 GLU 289 HG2 -0.00 -0.01 -0.10 -0.04 2.34 2.18 1xhcA1 GLU 289 HG3 0.01 0.16 -0.26 -0.04 2.34 2.21 1xhcA1 PRO 290 HA 0.04 -0.01 0.35 -0.51 4.44 4.31 1xhcA1 PRO 290 HB2 0.02 -0.02 -0.00 -0.04 2.28 2.24 1xhcA1 PRO 290 HB3 0.03 -0.01 0.04 -0.04 2.02 2.03 1xhcA1 PRO 290 HG2 0.02 -0.00 0.04 -0.04 2.03 2.05 1xhcA1 PRO 290 HG3 0.03 0.04 -0.00 -0.04 2.03 2.05 1xhcA1 PRO 290 HD2 0.02 0.05 0.15 -0.04 3.68 3.85 1xhcA1 PRO 290 HD3 0.02 0.46 -0.10 -0.04 3.65 4.00 1xhcA1 ARG 291 H 0.05 0.24 0.22 -0.55 8.46 8.42 1xhcA1 ARG 291 HA 0.03 0.10 0.52 -0.75 4.34 4.23 1xhcA1 ARG 291 HB2 0.04 0.12 -0.03 -0.04 1.90 2.00 1xhcA1 ARG 291 HB3 0.06 -0.13 -0.09 -0.04 1.80 1.61 1xhcA1 ARG 292 H 0.03 0.21 -0.00 -0.55 8.46 8.15 1xhcA1 ARG 292 HA 0.05 0.21 0.88 -0.75 4.34 4.72 1xhcA1 TYR 293 H 0.13 0.23 -0.06 -0.55 8.29 8.04 1xhcA1 TYR 293 HA -0.08 0.02 0.49 -0.75 4.56 4.22 1xhcA1 TYR 293 HB2 -0.01 0.02 0.06 -0.04 3.06 3.08 1xhcA1 TYR 293 HB3 -0.50 0.05 0.07 -0.04 2.98 2.56 1xhcA1 TYR 293 HD2 -1.33 0.00 -0.14 -0.04 7.15 5.64 1xhcA1 TYR 293 HE2 -0.20 -0.04 -0.08 -0.04 6.85 6.48 1xhcA1 ASN 294 H -0.35 0.15 0.16 -0.55 8.53 7.94 1xhcA1 ASN 294 HA -0.13 0.09 0.78 -0.75 4.76 4.75 1xhcA1 ASN 294 HB2 -0.14 0.10 0.17 -0.04 2.88 2.97 1xhcA1 ASN 294 HB3 -0.19 0.03 0.22 -0.04 2.79 2.80 1xhcA1 ASN 294 HD21 -0.05 0.01 0.05 -0.04 7.03 7.00 1xhcA1 ASN 294 HD22 -0.13 0.07 0.06 -0.04 7.74 7.70 1xhcA1 PHE 295 H 0.11 0.27 0.06 -0.55 8.34 8.22 1xhcA1 PHE 295 HA -0.11 0.08 0.37 -0.75 4.62 4.21 1xhcA1 PHE 295 HB2 0.15 -0.01 0.02 -0.04 3.15 3.27 1xhcA1 PHE 295 HB3 0.24 0.04 -0.05 -0.04 3.06 3.25 1xhcA1 PHE 295 HD2 0.02 0.02 0.01 -0.04 7.28 7.29 1xhcA1 PHE 295 HE2 -0.29 0.06 0.03 -0.04 7.38 7.14 1xhcA1 PHE 295 HZ -1.23 0.02 -0.04 -0.04 7.32 6.03 1xhcA1 LYS 296 H 0.10 -0.01 -0.20 -0.55 8.42 7.76 1xhcA1 LYS 296 HA 0.12 0.12 0.40 -0.75 4.32 4.20 1xhcA1 PHE 297 H 0.14 -0.01 -0.11 -0.55 8.34 7.80 1xhcA1 PHE 297 HA -0.03 0.00 0.30 -0.75 4.62 4.14 1xhcA1 PHE 297 HB2 -0.06 -0.02 0.10 -0.04 3.15 3.13 1xhcA1 PHE 297 HB3 -0.10 0.02 0.09 -0.04 3.06 3.03 1xhcA1 PHE 297 HD2 -0.05 -0.02 -0.05 -0.04 7.28 7.11 1xhcA1 PHE 297 HE2 -0.04 0.02 -0.07 -0.04 7.38 7.25 1xhcA1 PHE 297 HZ -0.04 0.01 -0.06 -0.04 7.32 7.19 1xhcA1 ARG 298 H -0.43 0.18 0.27 -0.55 8.46 7.92 1xhcA1 ARG 298 HA -0.23 0.14 0.81 -0.75 4.34 4.31 1xhcA1 ARG 298 HB2 -0.15 0.04 0.12 -0.04 1.90 1.86 1xhcA1 ARG 298 HB3 -0.12 -0.08 0.01 -0.04 1.80 1.57 1xhcA1 ARG 298 HG2 -0.02 0.21 -0.16 -0.04 1.67 1.66 1xhcA1 ARG 298 HG3 0.02 -0.00 0.01 -0.04 1.67 1.65 1xhcA1 ARG 298 HD2 0.04 -0.18 0.00 -0.04 3.22 3.05 1xhcA1 ARG 298 HD3 0.00 0.11 0.11 -0.04 3.22 3.39 1xhcA1 SER 299 H -0.22 0.21 0.09 -0.55 8.46 8.00 1xhcA1 SER 299 HA -0.27 0.36 0.86 -0.75 4.49 4.68 1xhcA1 SER 299 HB2 -0.28 0.04 -0.08 -0.04 3.95 3.60 1xhcA1 SER 299 HB3 -0.02 -0.03 0.08 -0.04 3.93 3.91 1xhcA1 THR 300 H -0.21 0.61 0.30 -0.55 8.28 8.43 1xhcA1 THR 300 HA -0.26 0.08 0.70 -0.75 4.39 4.15 1xhcA1 THR 300 HB -0.23 0.03 -0.06 -0.04 4.32 4.02 1xhcA1 THR 300 HG23 -0.19 -0.00 -0.09 -0.04 1.22 0.89 1xhcA1 VAL 301 H -0.40 0.18 0.19 -0.55 8.24 7.67 1xhcA1 VAL 301 HA -0.33 0.37 1.12 -0.75 4.13 4.54 1xhcA1 VAL 301 HB -0.15 -0.01 -0.07 -0.04 2.12 1.84 1xhcA1 VAL 301 HG13 -0.15 -0.01 0.02 -0.04 0.97 0.79 1xhcA1 VAL 301 HG23 -0.11 -0.01 -0.27 -0.04 0.95 0.52 1xhcA1 PHE 302 H -0.22 0.64 0.34 -0.55 8.34 8.55 1xhcA1 PHE 302 HA -0.19 0.13 0.88 -0.75 4.62 4.69 1xhcA1 PHE 302 HB2 -0.53 0.04 0.04 -0.04 3.15 2.66 1xhcA1 PHE 302 HB3 -0.35 0.00 0.04 -0.04 3.06 2.71 1xhcA1 PHE 302 HD2 -0.06 0.06 -0.01 -0.04 7.28 7.23 1xhcA1 PHE 302 HE2 -0.40 0.00 -0.02 -0.04 7.38 6.91 1xhcA1 PHE 302 HZ -0.22 0.02 -0.04 -0.04 7.32 7.04 1xhcA1 LYS 303 H -0.08 0.21 0.11 -0.55 8.42 8.11 1xhcA1 LYS 303 HA -0.20 0.31 0.88 -0.75 4.32 4.57 1xhcA1 LYS 303 HB2 -0.04 -0.05 -0.14 -0.04 1.87 1.60 1xhcA1 LYS 303 HB3 0.04 -0.06 0.10 -0.04 1.79 1.82 1xhcA1 LYS 303 HG2 0.10 -0.07 -0.10 -0.04 1.46 1.35 1xhcA1 LYS 303 HG3 -0.00 0.26 -0.32 -0.04 1.46 1.36 1xhcA1 PHE 304 H -0.14 0.84 0.04 -0.55 8.34 8.53 1xhcA1 PHE 304 HA -0.00 0.07 0.79 -0.75 4.62 4.72 1xhcA1 PHE 304 HB2 0.00 0.00 0.13 -0.04 3.15 3.24 1xhcA1 PHE 304 HB3 -0.02 0.11 -0.03 -0.04 3.06 3.08 1xhcA1 PHE 304 HD2 0.03 0.07 -0.23 -0.04 7.28 7.10 1xhcA1 PHE 304 HE2 0.05 -0.01 -0.10 -0.04 7.38 7.28 1xhcA1 PHE 304 HZ -0.04 -0.05 -0.13 -0.04 7.32 7.06 1xhcA1 GLY 305 H 0.04 0.15 -0.09 -0.55 8.43 7.98 1xhcA1 GLY 305 HA2 -0.03 0.10 0.11 -0.51 4.01 3.67 1xhcA1 GLY 305 HA3 0.03 0.13 0.55 -0.51 4.01 4.21 1xhcA1 LYS 306 H 0.00 0.20 0.11 -0.55 8.42 8.18 1xhcA1 LYS 306 HA -0.02 0.10 0.43 -0.75 4.32 4.07 1xhcA1 LYS 306 HB2 -0.00 0.02 0.05 -0.04 1.87 1.89 1xhcA1 LYS 306 HB3 -0.01 -0.02 0.06 -0.04 1.79 1.77 1xhcA1 LEU 307 H 0.03 0.30 -0.31 -0.55 8.37 7.84 1xhcA1 LEU 307 HA 0.00 0.03 0.41 -0.75 4.35 4.04 1xhcA1 LEU 307 HB2 0.01 0.02 0.04 -0.04 1.64 1.68 1xhcA1 LEU 307 HB3 0.11 0.23 0.15 -0.04 1.64 2.09 1xhcA1 LEU 307 HG 0.10 -0.10 -0.34 -0.04 1.64 1.26 1xhcA1 LEU 307 HD13 -0.09 0.01 -0.09 -0.04 0.93 0.73 1xhcA1 LEU 307 HD23 0.09 -0.01 -0.05 -0.04 0.89 0.88 1xhcA1 GLN 308 H 0.01 0.19 0.30 -0.55 8.47 8.42 1xhcA1 GLN 308 HA -0.09 0.30 1.06 -0.75 4.36 4.87 1xhcA1 GLN 308 HB2 -0.02 0.11 0.05 -0.04 2.15 2.25 1xhcA1 GLN 308 HB3 0.02 -0.14 0.19 -0.04 2.02 2.05 1xhcA1 GLN 308 HG2 -0.03 0.01 -0.22 -0.04 2.40 2.12 1xhcA1 GLN 308 HG3 -0.05 0.05 -0.09 -0.04 2.39 2.26 1xhcA1 GLN 308 HE21 0.01 -0.13 -0.16 -0.04 6.97 6.64 1xhcA1 GLN 308 HE22 0.03 -0.12 -0.11 -0.04 7.69 7.45 1xhcA1 ILE 309 H -0.09 0.74 0.31 -0.55 8.25 8.67 1xhcA1 ILE 309 HA 0.18 0.29 1.06 -0.75 4.18 4.96 1xhcA1 ILE 309 HB 0.29 0.02 -0.24 -0.04 1.89 1.93 1xhcA1 ILE 309 HG12 0.18 0.00 -0.40 -0.04 1.49 1.22 1xhcA1 ILE 309 HG13 0.29 0.04 -0.13 -0.04 1.21 1.37 1xhcA1 ILE 309 HG23 0.08 -0.00 0.00 -0.04 0.93 0.97 1xhcA1 ILE 309 HD13 0.43 -0.01 -0.14 -0.04 0.88 1.11 1xhcA1 ALA 310 H 0.01 0.68 0.32 -0.55 8.40 8.87 1xhcA1 ALA 310 HA -0.12 0.22 1.06 -0.75 4.34 4.74 1xhcA1 ALA 310 HB3 -0.06 -0.01 0.01 -0.04 1.41 1.31 1xhcA1 ILE 311 H -0.12 0.63 0.37 -0.55 8.25 8.58 1xhcA1 ILE 311 HA -0.04 0.23 1.05 -0.75 4.18 4.66 1xhcA1 ILE 311 HB 0.05 -0.07 0.17 -0.04 1.89 2.00 1xhcA1 ILE 311 HG12 0.09 0.03 -0.08 -0.04 1.49 1.48 1xhcA1 ILE 311 HG13 0.13 -0.06 -0.33 -0.04 1.21 0.91 1xhcA1 ILE 311 HG23 -0.02 0.02 -0.11 -0.04 0.93 0.78 1xhcA1 ILE 311 HD13 0.31 -0.00 -0.05 -0.04 0.88 1.10 1xhcA1 ILE 312 H -0.09 0.70 0.30 -0.55 8.25 8.61 1xhcA1 ILE 312 HA -0.22 0.13 1.08 -0.75 4.18 4.42 1xhcA1 ILE 312 HB -0.01 -0.03 0.06 -0.04 1.89 1.87 1xhcA1 ILE 312 HG12 -0.05 -0.04 -0.24 -0.04 1.49 1.12 1xhcA1 ILE 312 HG13 -0.06 -0.13 -0.55 -0.04 1.21 0.42 1xhcA1 ILE 312 HG23 0.13 0.01 -0.13 -0.04 0.93 0.90 1xhcA1 ILE 312 HD13 -0.01 -0.00 -0.17 -0.04 0.88 0.65 1xhcA1 GLY 313 H -0.55 0.65 0.39 -0.55 8.43 8.36 1xhcA1 GLY 313 HA2 -0.20 -0.09 0.44 -0.51 4.01 3.66 1xhcA1 GLY 313 HA3 0.07 0.22 0.47 -0.51 4.01 4.26 1xhcA1 ASN 314 H -0.02 0.68 0.31 -0.55 8.53 8.96 1xhcA1 ASN 314 HA -0.12 0.04 0.67 -0.75 4.76 4.60 1xhcA1 ASN 314 HB2 -0.01 0.02 0.08 -0.04 2.88 2.92 1xhcA1 ASN 314 HB3 -0.03 0.09 0.09 -0.04 2.79 2.90 1xhcA1 ASN 314 HD21 -0.01 0.01 -0.08 -0.04 7.03 6.91 1xhcA1 ASN 314 HD22 0.00 0.06 -0.03 -0.04 7.74 7.73 1xhcA1 THR 315 H -0.28 0.25 0.16 -0.55 8.28 7.87 1xhcA1 THR 315 HA -1.69 0.18 0.71 -0.75 4.39 2.84 1xhcA1 THR 315 HB -0.78 -0.07 0.09 -0.04 4.32 3.51 1xhcA1 THR 315 HG23 -0.35 0.03 -0.23 -0.04 1.22 0.63 1xhcA1 LYS 316 H -0.21 0.04 -0.16 -0.55 8.42 7.53 1xhcA1 LYS 316 HA -0.08 0.14 0.50 -0.75 4.32 4.13 1xhcA1 GLY 317 H -0.08 0.02 -0.48 -0.55 8.43 7.35 1xhcA1 GLY 317 HA2 0.08 0.12 0.60 -0.51 4.01 4.29 1xhcA1 GLY 317 HA3 0.14 0.06 0.25 -0.51 4.01 3.95 1xhcA1 GLU 318 H 0.12 0.15 0.14 -0.55 8.60 8.47 1xhcA1 GLU 318 HA 0.10 0.08 0.79 -0.75 4.29 4.51 1xhcA1 GLU 318 HB2 0.06 -0.00 0.16 -0.04 2.09 2.27 1xhcA1 GLU 318 HB3 0.03 0.05 0.05 -0.04 1.99 2.08 1xhcA1 GLU 318 HG2 0.06 0.03 -0.02 -0.04 2.34 2.36 1xhcA1 GLU 318 HG3 0.06 -0.01 0.06 -0.04 2.34 2.40 1xhcA1 GLY 319 H -0.09 0.07 0.14 -0.55 8.43 8.00 1xhcA1 GLY 319 HA2 -0.76 0.37 0.74 -0.51 4.01 3.85 1xhcA1 GLY 319 HA3 -1.14 -0.07 0.16 -0.51 4.01 2.46 1xhcA1 LYS 320 H -0.56 0.59 0.30 -0.55 8.42 8.20 1xhcA1 LYS 320 HA -0.11 0.06 0.80 -0.75 4.32 4.31 1xhcA1 LYS 320 HB2 -0.00 0.05 -0.17 -0.04 1.87 1.71 1xhcA1 LYS 320 HB3 0.05 0.02 0.01 -0.04 1.79 1.82 1xhcA1 LYS 320 HG2 0.06 0.02 -0.35 -0.04 1.46 1.16 1xhcA1 LYS 320 HG3 0.06 -0.01 0.02 -0.04 1.46 1.50 1xhcA1 TRP 321 H 0.17 0.13 0.16 -0.55 7.97 7.88 1xhcA1 TRP 321 HA -0.06 0.26 0.92 -0.75 4.62 4.98 1xhcA1 TRP 321 HB2 -0.01 -0.01 0.14 -0.04 3.23 3.31 1xhcA1 TRP 321 HB3 -0.01 0.09 0.03 -0.04 3.23 3.30 1xhcA1 TRP 321 HD1 -0.02 0.02 0.04 -0.04 7.22 7.23 1xhcA1 TRP 321 HE1 0.01 -0.03 -0.06 -0.04 10.20 10.08 1xhcA1 TRP 321 HE3 -0.02 0.17 -0.13 -0.04 7.59 7.56 1xhcA1 TRP 321 HZ2 0.09 -0.04 -0.11 -0.04 7.44 7.34 1xhcA1 TRP 321 HZ3 -0.06 -0.09 -0.32 -0.04 7.13 6.62 1xhcA1 TRP 321 HH2 0.11 0.01 -0.11 -0.04 7.19 7.15 1xhcA1 ILE 322 H 0.10 0.33 0.37 -0.55 8.25 8.50 1xhcA1 ILE 322 HA 0.10 0.18 0.90 -0.75 4.18 4.60 1xhcA1 ILE 322 HB 0.07 -0.01 0.06 -0.04 1.89 1.96 1xhcA1 ILE 322 HG12 -0.01 0.03 0.08 -0.04 1.49 1.55 1xhcA1 ILE 322 HG13 0.04 -0.02 -0.02 -0.04 1.21 1.18 1xhcA1 ILE 322 HG23 0.09 0.02 -0.15 -0.04 0.93 0.85 1xhcA1 ILE 322 HD13 0.02 0.00 -0.05 -0.04 0.88 0.81 1xhcA1 GLU 323 H 0.15 0.22 0.27 -0.55 8.60 8.70 1xhcA1 GLU 323 HA 0.08 0.15 0.54 -0.75 4.29 4.31 1xhcA1 GLU 323 HB2 0.08 0.03 -0.00 -0.04 2.09 2.15 1xhcA1 GLU 323 HB3 0.06 -0.06 0.17 -0.04 1.99 2.13 1xhcA1 GLU 323 HG2 0.05 0.03 0.04 -0.04 2.34 2.41 1xhcA1 GLU 323 HG3 0.05 -0.00 -0.54 -0.04 2.34 1.81 1xhcA1 ASP 324 H 0.07 0.14 0.13 -0.55 8.40 8.19 1xhcA1 ASP 324 HA 0.05 0.02 0.53 -0.75 4.63 4.48 1xhcA1 ASP 324 HB2 0.06 0.01 0.11 -0.04 2.71 2.84 1xhcA1 ASP 324 HB3 0.05 0.04 0.05 -0.04 2.70 2.80 1xhcA1 ASN 325 H 0.14 0.11 0.19 -0.55 8.53 8.42 1xhcA1 ASN 325 HA 0.42 -0.02 0.36 -0.75 4.76 4.77 1xhcA1 ASN 325 HB2 0.14 0.14 -0.31 -0.04 2.88 2.82 1xhcA1 ASN 325 HB3 0.21 0.02 0.29 -0.04 2.79 3.27 1xhcA1 ASN 325 HD21 0.09 -0.03 -0.05 -0.04 7.03 7.00 1xhcA1 ASN 325 HD22 0.10 0.05 -0.09 -0.04 7.74 7.76 1xhcA1 THR 326 H 0.46 0.36 -0.36 -0.55 8.28 8.19 1xhcA1 THR 326 HA -0.08 0.33 1.16 -0.75 4.39 5.04 1xhcA1 THR 326 HB 0.02 0.03 -0.14 -0.04 4.32 4.18 1xhcA1 THR 326 HG23 0.09 0.04 -0.10 -0.04 1.22 1.21 1xhcA1 LYS 327 H -0.48 0.58 0.30 -0.55 8.42 8.26 1xhcA1 LYS 327 HA -0.82 0.20 0.81 -0.75 4.32 3.76 1xhcA1 LYS 327 HB2 -2.44 -0.04 -0.06 -0.04 1.87 -0.72 1xhcA1 LYS 327 HB3 -0.79 -0.03 0.14 -0.04 1.79 1.07 1xhcA1 LYS 327 HG2 -1.03 0.02 -0.22 -0.04 1.46 0.20 1xhcA1 LYS 327 HG3 -1.07 0.01 -0.27 -0.04 1.46 0.09 1xhcA1 LYS 327 HD2 -1.21 0.00 -0.14 -0.04 1.69 0.30 1xhcA1 LYS 327 HD3 -0.51 -0.06 -0.08 -0.04 1.68 0.98 1xhcA1 LYS 327 HE2 -0.39 0.03 -0.09 -0.04 2.99 2.49 1xhcA1 LYS 327 HE3 -0.38 0.12 -0.28 -0.04 2.99 2.41 1xhcA1 VAL 328 H -0.44 0.67 0.35 -0.55 8.24 8.26 1xhcA1 VAL 328 HA -0.19 0.26 1.10 -0.75 4.13 4.55 1xhcA1 VAL 328 HB -0.36 0.16 0.15 -0.04 2.12 2.03 1xhcA1 VAL 328 HG13 -0.13 -0.02 -0.12 -0.04 0.97 0.66 1xhcA1 VAL 328 HG23 -0.31 0.02 -0.07 -0.04 0.95 0.55 1xhcA1 PHE 329 H -0.10 0.67 0.30 -0.55 8.34 8.66 1xhcA1 PHE 329 HA -0.16 0.20 0.73 -0.75 4.62 4.64 1xhcA1 PHE 329 HB2 -0.13 0.09 0.04 -0.04 3.15 3.11 1xhcA1 PHE 329 HB3 -0.08 -0.08 -0.13 -0.04 3.06 2.73 1xhcA1 PHE 329 HD2 -0.12 0.04 -0.65 -0.04 7.28 6.50 1xhcA1 PHE 329 HE2 -0.15 0.02 -0.15 -0.04 7.38 7.06 1xhcA1 PHE 329 HZ -0.15 -0.12 -0.08 -0.04 7.32 6.93 1xhcA1 TYR 330 H 0.16 0.25 -0.01 -0.55 8.29 8.13 1xhcA1 TYR 330 HA 0.04 0.38 0.74 -0.75 4.56 4.97 1xhcA1 TYR 330 HB2 0.00 -0.01 0.08 -0.04 3.06 3.10 1xhcA1 TYR 330 HB3 0.01 0.01 0.11 -0.04 2.98 3.07 1xhcA1 TYR 330 HD2 -0.03 0.03 -0.05 -0.04 7.15 7.06 1xhcA1 TYR 330 HE2 -0.04 -0.00 -0.09 -0.04 6.85 6.68 1xhcA1 ILE 336 HA 0.03 -0.04 0.26 -0.75 4.18 3.67 1xhcA1 ILE 336 HB 0.03 -0.11 0.10 -0.04 1.89 1.87 1xhcA1 ILE 336 HG12 0.06 -0.16 0.51 -0.04 1.49 1.86 1xhcA1 ILE 336 HG13 0.04 0.13 0.03 -0.04 1.21 1.38 1xhcA1 ILE 336 HG23 0.04 -0.01 -0.13 -0.04 0.93 0.78 1xhcA1 ILE 336 HD13 0.03 -0.04 -0.04 -0.04 0.88 0.79 1xhcA1 GLY 337 H 0.01 0.47 0.34 -0.55 8.43 8.70 1xhcA1 GLY 337 HA2 0.01 0.12 0.51 -0.51 4.01 4.14 1xhcA1 GLY 337 HA3 -0.08 0.11 0.29 -0.51 4.01 3.82 1xhcA1 ALA 338 H -0.03 0.59 0.29 -0.55 8.40 8.71 1xhcA1 ALA 338 HA 0.12 0.23 0.68 -0.75 4.34 4.62 1xhcA1 ALA 338 HB3 -0.03 0.01 -0.07 -0.04 1.41 1.28 1xhcA1 VAL 339 H -0.06 0.64 0.35 -0.55 8.24 8.62 1xhcA1 VAL 339 HA -0.08 0.42 0.95 -0.75 4.13 4.67 1xhcA1 VAL 339 HB -0.20 -0.08 0.15 -0.04 2.12 1.95 1xhcA1 VAL 339 HG13 -0.23 -0.01 -0.15 -0.04 0.97 0.54 1xhcA1 VAL 339 HG23 0.02 -0.01 -0.06 -0.04 0.95 0.86 1xhcA1 VAL 340 H -0.10 0.50 0.28 -0.55 8.24 8.37 1xhcA1 VAL 340 HA -0.13 0.44 1.18 -0.75 4.13 4.87 1xhcA1 VAL 340 HB -0.02 -0.15 0.06 -0.04 2.12 1.97 1xhcA1 VAL 340 HG13 0.02 0.01 -0.17 -0.04 0.97 0.79 1xhcA1 VAL 340 HG23 -0.04 0.01 -0.32 -0.04 0.95 0.56 1xhcA1 PHE 341 H 0.01 0.66 0.31 -0.55 8.34 8.76 1xhcA1 PHE 341 HA 0.06 0.21 0.99 -0.75 4.62 5.13 1xhcA1 PHE 341 HB2 0.13 -0.04 0.19 -0.04 3.15 3.39 1xhcA1 PHE 341 HB3 0.08 0.03 0.04 -0.04 3.06 3.18 1xhcA1 PHE 341 HD2 0.17 0.02 -0.01 -0.04 7.28 7.41 1xhcA1 PHE 341 HE2 0.29 -0.02 -0.10 -0.04 7.38 7.51 1xhcA1 PHE 341 HZ 0.23 -0.02 -0.08 -0.04 7.32 7.41 1xhcA1 ASN 342 H 0.16 0.66 0.26 -0.55 8.53 9.06 1xhcA1 ASN 342 HA 0.06 -0.04 0.35 -0.75 4.76 4.38 1xhcA1 ASN 342 HB2 0.09 0.08 -0.11 -0.04 2.88 2.90 1xhcA1 ASN 342 HB3 0.04 0.01 0.20 -0.04 2.79 3.00 1xhcA1 ASN 342 HD21 0.00 0.00 -0.01 -0.04 7.03 6.99 1xhcA1 ASN 342 HD22 0.05 0.02 -0.07 -0.04 7.74 7.70 1xhcA1 ASP 343 H 0.05 0.10 -0.46 -0.55 8.40 7.55 1xhcA1 ASP 343 HA 0.03 0.09 0.48 -0.75 4.63 4.47 1xhcA1 ASP 343 HB2 0.06 0.29 -0.22 -0.04 2.71 2.80 1xhcA1 ASP 343 HB3 0.04 -0.04 0.03 -0.04 2.70 2.69 1xhcA1 ILE 344 H 0.01 0.25 -0.00 -0.55 8.25 7.95 1xhcA1 ILE 344 HA -0.01 0.07 0.34 -0.75 4.18 3.83 1xhcA1 ILE 344 HB -0.01 0.02 0.05 -0.04 1.89 1.91 1xhcA1 ILE 344 HG12 -0.03 0.02 -0.04 -0.04 1.49 1.40 1xhcA1 ILE 344 HG13 -0.01 -0.08 -0.01 -0.04 1.21 1.06 1xhcA1 ILE 344 HG23 -0.02 0.02 -0.11 -0.04 0.93 0.78 1xhcA1 ILE 344 HD13 -0.02 0.03 -0.03 -0.04 0.88 0.82 1xhcA1 ARG 345 H 0.00 0.11 -0.13 -0.55 8.46 7.89 1xhcA1 ARG 345 HA -0.00 0.10 0.39 -0.75 4.34 4.08 1xhcA1 ARG 345 HB2 0.01 -0.03 0.05 -0.04 1.90 1.88 1xhcA1 ARG 345 HB3 0.00 0.08 -0.03 -0.04 1.80 1.81 1xhcA1 ARG 345 HG2 -0.00 0.01 0.01 -0.04 1.67 1.66 1xhcA1 ARG 345 HG3 0.00 -0.03 0.04 -0.04 1.67 1.63 1xhcA1 ARG 345 HD2 0.00 0.03 -0.02 -0.04 3.22 3.20 1xhcA1 ARG 345 HD3 0.00 0.03 -0.01 -0.04 3.22 3.20 1xhcA1 LYS 346 H 0.01 0.08 -0.30 -0.55 8.42 7.66 1xhcA1 LYS 346 HA 0.01 0.09 0.34 -0.75 4.32 4.00 1xhcA1 LYS 346 HB2 0.02 -0.05 0.03 -0.04 1.87 1.83 1xhcA1 LYS 346 HB3 0.01 0.08 -0.10 -0.04 1.79 1.74 1xhcA1 ALA 347 H -0.00 0.30 -0.35 -0.55 8.40 7.81 1xhcA1 ALA 347 HA -0.01 0.06 0.37 -0.75 4.34 4.01 1xhcA1 ALA 347 HB3 -0.02 0.01 0.01 -0.04 1.41 1.37 1xhcA1 THR 348 H -0.01 0.55 -0.09 -0.55 8.28 8.18 1xhcA1 THR 348 HA 0.00 -0.01 0.36 -0.75 4.39 3.99 1xhcA1 THR 348 HB -0.00 0.10 0.09 -0.04 4.32 4.46 1xhcA1 THR 348 HG23 -0.00 -0.01 -0.06 -0.04 1.22 1.11 1xhcA1 LYS 349 H -0.00 0.33 -0.20 -0.55 8.42 7.99 1xhcA1 LYS 349 HA -0.00 0.07 0.37 -0.75 4.32 4.00 1xhcA1 LYS 349 HB2 0.00 0.00 0.00 -0.04 1.87 1.83 1xhcA1 LYS 349 HB3 0.00 -0.04 0.04 -0.04 1.79 1.75 1xhcA1 LEU 350 H 0.00 0.32 -0.31 -0.55 8.37 7.83 1xhcA1 LEU 350 HA -0.00 0.06 0.48 -0.75 4.35 4.14 1xhcA1 LEU 350 HB2 -0.01 0.02 0.03 -0.04 1.64 1.65 1xhcA1 LEU 350 HB3 -0.01 -0.04 -0.08 -0.04 1.64 1.46 1xhcA1 LEU 350 HG -0.01 0.04 -0.01 -0.04 1.64 1.62 1xhcA1 LEU 350 HD13 -0.03 -0.04 -0.15 -0.04 0.93 0.67 1xhcA1 LEU 350 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.78 1xhcA1 GLU 351 H 0.02 0.39 -0.32 -0.55 8.60 8.14 1xhcA1 GLU 351 HA 0.07 0.10 0.52 -0.75 4.29 4.23 1xhcA1 GLU 351 HB2 0.09 -0.06 -0.02 -0.04 2.09 2.05 1xhcA1 GLU 351 HB3 0.04 0.10 0.06 -0.04 1.99 2.15 1xhcA1 GLU 351 HG2 0.05 0.03 -0.01 -0.04 2.34 2.37 1xhcA1 GLU 351 HG3 0.34 -0.05 -0.02 -0.04 2.34 2.57