============================================================================= 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. TYR 9 0.840 16.843 53.669 -14.326 -99.200 -91.000 TYR 22 0.840 27.120 61.168 -17.176 -99.200 -91.000 TYR 24 0.840 25.088 70.391 -12.385 -99.200 -91.000 TYR 25 0.840 21.962 66.055 -13.886 -99.200 -91.000 TRP 33 1.040 41.120 59.494 -3.006 -99.200 -91.000 TRP6 33 1.020 40.129 59.342 -0.865 -99.200 -91.000 PHE 42 1.000 28.095 52.424 1.076 -99.200 -91.000 PHE 47 1.000 26.595 42.043 3.283 -99.200 -91.000 PHE 67 1.000 6.341 62.847 10.276 -99.200 -91.000 HIS 85 0.900 10.613 63.060 -17.561 -99.200 -91.000 TYR 90 0.840 4.449 69.363 -10.849 -99.200 -91.000 TRP 108 1.040 20.326 75.895 -5.236 -99.200 -91.000 TRP6 108 1.020 20.026 78.011 -4.275 -99.200 -91.000 PHE 125 1.000 11.943 64.480 6.508 -99.200 -91.000 PHE 126 1.000 12.229 74.261 1.623 -99.200 -91.000 TYR 129 0.840 21.522 75.048 -0.699 -99.200 -91.000 TYR 131 0.840 19.178 82.664 -1.177 -99.200 -91.000 PHE 149 1.000 7.387 70.292 1.328 -99.200 -91.000 PHE 166 1.000 23.210 73.815 -19.872 -99.200 -91.000 PHE 171 1.000 8.397 79.535 -21.218 -99.200 -91.000 PHE 177 1.000 14.870 80.814 -3.606 -99.200 -91.000 TYR 187 0.840 19.193 89.318 -6.450 -99.200 -91.000 TRP 198 1.040 27.529 74.843 15.512 -99.200 -91.000 TRP6 198 1.020 26.267 72.919 15.006 -99.200 -91.000 TRP 203 1.040 16.505 83.684 13.194 -99.200 -91.000 TRP6 203 1.020 16.524 82.896 10.961 -99.200 -91.000 HIS 229 0.900 24.561 75.224 19.515 -99.200 -91.000 HIS 239 0.900 26.051 69.801 -1.321 -99.200 -91.000 TYR 246 0.840 42.716 63.512 -2.281 -99.200 -91.000 PHE 268 1.000 17.758 60.525 9.481 -99.200 -91.000 PHE 280 1.000 22.347 43.737 6.669 -99.200 -91.000 PHE 291 1.000 17.624 61.567 3.695 -99.200 -91.000 PHE 298 1.000 23.466 59.987 -13.044 -99.200 -91.000 PHE 319 1.000 17.347 47.075 3.906 -99.200 -91.000 HIS 338 0.900 23.289 40.488 11.874 -99.200 -91.000 TRP 343 1.040 36.493 50.448 11.546 -99.200 -91.000 TRP6 343 1.020 35.282 51.211 9.657 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1al8A1 MET 1 HA -0.02 -0.01 0.18 -0.75 4.52 3.92 1al8A1 MET 1 HB2 -0.01 0.00 -0.05 -0.04 2.15 2.05 1al8A1 MET 1 HB3 -0.01 0.01 0.04 -0.04 2.03 2.02 1al8A1 MET 1 HG2 -0.02 0.01 0.06 -0.04 2.63 2.65 1al8A1 MET 1 HG3 -0.02 -0.17 0.09 -0.04 2.56 2.42 1al8A1 MET 1 HE3 -0.01 0.00 0.01 -0.04 2.10 2.06 1al8A1 GLU 2 H -0.03 0.15 0.08 -0.55 8.60 8.25 1al8A1 GLU 2 HA -0.04 0.17 0.86 -0.75 4.29 4.52 1al8A1 GLU 2 HB2 -0.03 -0.02 0.06 -0.04 2.09 2.06 1al8A1 GLU 2 HB3 -0.04 -0.02 -0.14 -0.04 1.99 1.75 1al8A1 GLU 2 HG2 -0.02 0.02 -0.10 -0.04 2.34 2.21 1al8A1 GLU 2 HG3 -0.02 -0.01 -0.05 -0.04 2.34 2.23 1al8A1 ILE 3 H -0.09 0.21 0.07 -0.55 8.25 7.89 1al8A1 ILE 3 HA -0.16 0.10 0.81 -0.75 4.18 4.17 1al8A1 ILE 3 HB -0.27 0.03 0.12 -0.04 1.89 1.73 1al8A1 ILE 3 HG12 -0.88 -0.04 -0.10 -0.04 1.49 0.43 1al8A1 ILE 3 HG13 -0.30 0.05 -0.24 -0.04 1.21 0.68 1al8A1 ILE 3 HG23 -0.55 -0.04 -0.15 -0.04 0.93 0.15 1al8A1 ILE 3 HD13 -0.12 0.00 -0.04 -0.04 0.88 0.69 1al8A1 THR 4 H -0.08 0.19 0.15 -0.55 8.28 8.00 1al8A1 THR 4 HA -0.04 0.20 0.76 -0.75 4.39 4.57 1al8A1 THR 4 HB -0.02 0.01 0.07 -0.04 4.32 4.33 1al8A1 THR 4 HG23 -0.03 0.03 -0.08 -0.04 1.22 1.09 1al8A1 ASN 5 H -0.07 0.12 0.09 -0.55 8.53 8.12 1al8A1 ASN 5 HA -0.01 0.23 0.60 -0.75 4.76 4.83 1al8A1 ASN 5 HB2 0.00 -0.04 0.14 -0.04 2.88 2.94 1al8A1 ASN 5 HB3 -0.01 0.17 -0.21 -0.04 2.79 2.69 1al8A1 ASN 5 HD21 -0.02 0.05 -0.05 -0.04 7.03 6.97 1al8A1 ASN 5 HD22 -0.02 0.07 -0.12 -0.04 7.74 7.63 1al8A1 VAL 6 H 0.03 0.25 0.15 -0.55 8.24 8.12 1al8A1 VAL 6 HA 0.17 0.09 0.34 -0.75 4.13 3.98 1al8A1 VAL 6 HB 0.05 0.07 0.18 -0.04 2.12 2.38 1al8A1 VAL 6 HG13 0.11 0.00 -0.08 -0.04 0.97 0.96 1al8A1 VAL 6 HG23 0.07 0.01 0.11 -0.04 0.95 1.09 1al8A1 ASN 7 H 0.03 0.13 -0.13 -0.55 8.53 8.01 1al8A1 ASN 7 HA 0.07 0.08 0.39 -0.75 4.76 4.55 1al8A1 ASN 7 HB2 0.01 0.01 0.01 -0.04 2.88 2.87 1al8A1 ASN 7 HB3 0.02 0.06 0.04 -0.04 2.79 2.87 1al8A1 ASN 7 HD21 0.01 -0.00 -0.04 -0.04 7.03 6.96 1al8A1 ASN 7 HD22 0.01 0.03 -0.02 -0.04 7.74 7.71 1al8A1 GLU 8 H -0.03 0.33 -0.40 -0.55 8.60 7.95 1al8A1 GLU 8 HA -0.05 0.09 0.45 -0.75 4.29 4.03 1al8A1 GLU 8 HB2 -0.16 0.13 0.15 -0.04 2.09 2.17 1al8A1 GLU 8 HB3 -0.12 0.09 0.05 -0.04 1.99 1.97 1al8A1 GLU 8 HG2 -0.05 0.06 0.02 -0.04 2.34 2.33 1al8A1 GLU 8 HG3 -0.05 -0.12 -0.00 -0.04 2.34 2.14 1al8A1 TYR 9 H 0.04 0.37 -0.17 -0.55 8.29 7.98 1al8A1 TYR 9 HA 0.02 0.07 0.29 -0.75 4.56 4.18 1al8A1 TYR 9 HB2 0.07 0.23 0.11 -0.04 3.06 3.43 1al8A1 TYR 9 HB3 0.12 -0.06 -0.26 -0.04 2.98 2.74 1al8A1 TYR 9 HD2 0.04 0.01 0.03 -0.04 7.15 7.18 1al8A1 TYR 9 HE2 0.02 0.02 -0.06 -0.04 6.85 6.79 1al8A1 GLU 10 H 0.03 0.26 -0.55 -0.55 8.60 7.80 1al8A1 GLU 10 HA -0.62 0.02 0.36 -0.75 4.29 3.30 1al8A1 GLU 10 HB2 -0.18 -0.08 0.06 -0.04 2.09 1.85 1al8A1 GLU 10 HB3 -0.10 0.24 0.12 -0.04 1.99 2.21 1al8A1 GLU 10 HG2 -0.11 0.03 -0.18 -0.04 2.34 2.04 1al8A1 GLU 10 HG3 -0.70 -0.02 0.01 -0.04 2.34 1.59 1al8A1 ALA 11 H -0.07 0.31 -0.15 -0.55 8.40 7.94 1al8A1 ALA 11 HA -0.15 0.06 0.42 -0.75 4.34 3.92 1al8A1 ALA 11 HB3 -0.06 0.03 0.09 -0.04 1.41 1.42 1al8A1 ILE 12 H -0.02 0.33 -0.14 -0.55 8.25 7.87 1al8A1 ILE 12 HA -0.01 0.07 0.44 -0.75 4.18 3.93 1al8A1 ILE 12 HB 0.11 0.01 0.10 -0.04 1.89 2.07 1al8A1 ILE 12 HG12 -0.00 0.03 -0.02 -0.04 1.49 1.45 1al8A1 ILE 12 HG13 -0.03 0.00 -0.03 -0.04 1.21 1.11 1al8A1 ILE 12 HG23 0.10 0.01 -0.13 -0.04 0.93 0.87 1al8A1 ILE 12 HD13 -0.04 -0.00 -0.13 -0.04 0.88 0.67 1al8A1 ALA 13 H 0.05 0.62 -0.10 -0.55 8.40 8.43 1al8A1 ALA 13 HA 0.14 0.07 0.40 -0.75 4.34 4.19 1al8A1 ALA 13 HB3 0.21 0.03 0.12 -0.04 1.41 1.74 1al8A1 LYS 14 H -0.17 0.48 -0.26 -0.55 8.42 7.92 1al8A1 LYS 14 HA -0.41 -0.04 0.34 -0.75 4.32 3.45 1al8A1 LYS 14 HB2 -0.90 0.05 0.13 -0.04 1.87 1.10 1al8A1 LYS 14 HB3 -0.35 0.14 0.13 -0.04 1.79 1.68 1al8A1 LYS 14 HG2 -0.38 0.03 -0.12 -0.04 1.46 0.95 1al8A1 LYS 14 HG3 -1.24 -0.07 0.02 -0.04 1.46 0.12 1al8A1 LYS 14 HD2 -0.53 -0.04 -0.04 -0.04 1.69 1.04 1al8A1 LYS 14 HD3 -0.27 0.01 -0.03 -0.04 1.68 1.34 1al8A1 LYS 14 HE2 -0.10 -0.04 -0.03 -0.04 2.99 2.78 1al8A1 LYS 14 HE3 -0.15 0.01 -0.04 -0.04 2.99 2.77 1al8A1 GLN 15 H -0.08 0.31 -0.35 -0.55 8.47 7.80 1al8A1 GLN 15 HA -0.05 -0.01 0.49 -0.75 4.36 4.03 1al8A1 GLN 15 HB2 -0.01 0.16 0.20 -0.04 2.15 2.46 1al8A1 GLN 15 HB3 -0.01 -0.07 0.02 -0.04 2.02 1.93 1al8A1 GLN 15 HG2 -0.05 -0.08 0.03 -0.04 2.40 2.27 1al8A1 GLN 15 HG3 -0.06 0.33 0.10 -0.04 2.39 2.71 1al8A1 GLN 15 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.88 1al8A1 GLN 15 HE22 -0.02 -0.01 0.00 -0.04 7.69 7.62 1al8A1 LYS 16 H 0.03 0.36 -0.08 -0.55 8.42 8.17 1al8A1 LYS 16 HA 0.04 0.13 0.77 -0.75 4.32 4.50 1al8A1 LYS 16 HB2 0.07 -0.05 0.12 -0.04 1.87 1.97 1al8A1 LYS 16 HB3 0.05 -0.07 0.06 -0.04 1.79 1.79 1al8A1 LYS 16 HG2 0.08 0.21 0.11 -0.04 1.46 1.82 1al8A1 LYS 16 HG3 0.11 0.02 -0.06 -0.04 1.46 1.49 1al8A1 LYS 16 HD2 0.12 0.03 -0.17 -0.04 1.69 1.63 1al8A1 LYS 16 HD3 0.10 -0.01 0.04 -0.04 1.68 1.77 1al8A1 LYS 16 HE2 0.06 -0.07 0.04 -0.04 2.99 2.98 1al8A1 LYS 16 HE3 0.07 -0.06 0.02 -0.04 2.99 2.99 1al8A1 LEU 17 H 0.08 0.42 -0.11 -0.55 8.37 8.22 1al8A1 LEU 17 HA 0.12 0.16 0.82 -0.75 4.35 4.71 1al8A1 LEU 17 HB2 0.22 0.06 0.06 -0.04 1.64 1.93 1al8A1 LEU 17 HB3 0.20 -0.08 0.02 -0.04 1.64 1.74 1al8A1 LEU 17 HG 0.24 0.04 0.01 -0.04 1.64 1.89 1al8A1 LEU 17 HD13 0.52 -0.05 -0.13 -0.04 0.93 1.23 1al8A1 LEU 17 HD23 0.24 -0.00 0.06 -0.04 0.89 1.14 1al8A1 PRO 18 HA 0.08 0.11 0.53 -0.51 4.44 4.65 1al8A1 PRO 18 HB2 0.16 -0.19 0.08 -0.04 2.28 2.28 1al8A1 PRO 18 HB3 0.13 0.04 0.13 -0.04 2.02 2.27 1al8A1 PRO 18 HG2 0.15 0.05 0.12 -0.04 2.03 2.32 1al8A1 PRO 18 HG3 0.09 0.10 0.11 -0.04 2.03 2.29 1al8A1 PRO 18 HD2 0.13 0.06 0.26 -0.04 3.68 4.09 1al8A1 PRO 18 HD3 0.10 0.32 0.26 -0.04 3.65 4.29 1al8A1 LYS 19 H 0.07 0.18 0.19 -0.55 8.42 8.31 1al8A1 LYS 19 HA 0.12 0.14 0.34 -0.75 4.32 4.17 1al8A1 LYS 19 HB2 0.06 0.08 0.18 -0.04 1.87 2.14 1al8A1 LYS 19 HB3 0.07 -0.05 0.12 -0.04 1.79 1.89 1al8A1 LYS 19 HG2 0.09 -0.04 -0.13 -0.04 1.46 1.34 1al8A1 LYS 19 HG3 0.08 0.05 0.05 -0.04 1.46 1.59 1al8A1 LYS 19 HD2 0.04 0.02 0.03 -0.04 1.69 1.74 1al8A1 LYS 19 HD3 0.05 -0.01 -0.03 -0.04 1.68 1.65 1al8A1 LYS 19 HE2 0.04 0.03 0.00 -0.04 2.99 3.02 1al8A1 LYS 19 HE3 0.04 0.00 -0.01 -0.04 2.99 2.98 1al8A1 MET 20 H 0.08 0.11 -0.14 -0.55 8.47 7.98 1al8A1 MET 20 HA 0.02 0.06 0.34 -0.75 4.52 4.18 1al8A1 MET 20 HB2 0.11 -0.01 0.02 -0.04 2.15 2.22 1al8A1 MET 20 HB3 -0.09 0.04 -0.08 -0.04 2.03 1.86 1al8A1 MET 20 HG2 0.05 0.00 0.01 -0.04 2.63 2.65 1al8A1 MET 20 HG3 0.09 -0.03 0.04 -0.04 2.56 2.61 1al8A1 MET 20 HE3 0.30 0.02 -0.02 -0.04 2.10 2.36 1al8A1 VAL 21 H 0.02 0.18 -0.36 -0.55 8.24 7.52 1al8A1 VAL 21 HA -0.30 0.05 0.45 -0.75 4.13 3.58 1al8A1 VAL 21 HB 0.03 0.13 0.11 -0.04 2.12 2.35 1al8A1 VAL 21 HG13 -0.31 0.01 -0.09 -0.04 0.97 0.54 1al8A1 VAL 21 HG23 -0.06 -0.01 0.01 -0.04 0.95 0.85 1al8A1 TYR 22 H 0.18 0.60 -0.08 -0.55 8.29 8.43 1al8A1 TYR 22 HA 0.26 -0.00 0.30 -0.75 4.56 4.37 1al8A1 TYR 22 HB2 0.13 0.08 -0.02 -0.04 3.06 3.21 1al8A1 TYR 22 HB3 0.07 0.08 0.06 -0.04 2.98 3.15 1al8A1 TYR 22 HD2 0.11 0.01 -0.15 -0.04 7.15 7.08 1al8A1 TYR 22 HE2 -0.27 -0.02 -0.05 -0.04 6.85 6.47 1al8A1 ASP 23 H 0.14 0.69 -0.11 -0.55 8.40 8.58 1al8A1 ASP 23 HA -0.05 -0.02 0.37 -0.75 4.63 4.17 1al8A1 ASP 23 HB2 0.05 0.10 0.06 -0.04 2.71 2.88 1al8A1 ASP 23 HB3 0.04 -0.04 -0.05 -0.04 2.70 2.61 1al8A1 TYR 24 H 0.02 0.41 -0.35 -0.55 8.29 7.81 1al8A1 TYR 24 HA -0.08 0.00 0.43 -0.75 4.56 4.16 1al8A1 TYR 24 HB2 -0.19 -0.05 0.09 -0.04 3.06 2.87 1al8A1 TYR 24 HB3 -0.32 0.16 0.22 -0.04 2.98 3.00 1al8A1 TYR 24 HD2 -0.35 0.03 -0.02 -0.04 7.15 6.77 1al8A1 TYR 24 HE2 0.03 -0.03 -0.08 -0.04 6.85 6.74 1al8A1 TYR 25 H -0.17 0.47 -0.17 -0.55 8.29 7.87 1al8A1 TYR 25 HA -0.51 -0.01 0.38 -0.75 4.56 3.66 1al8A1 TYR 25 HB2 -0.04 0.17 0.17 -0.04 3.06 3.32 1al8A1 TYR 25 HB3 -0.29 -0.13 -0.09 -0.04 2.98 2.43 1al8A1 TYR 25 HD2 -0.02 -0.01 -0.09 -0.04 7.15 6.98 1al8A1 TYR 25 HE2 0.17 0.03 -0.11 -0.04 6.85 6.90 1al8A1 ALA 26 H -0.17 0.57 -0.03 -0.55 8.40 8.23 1al8A1 ALA 26 HA 0.05 -0.02 0.52 -0.75 4.34 4.14 1al8A1 ALA 26 HB3 -0.23 -0.03 0.03 -0.04 1.41 1.14 1al8A1 SER 27 H -0.09 0.37 -0.30 -0.55 8.46 7.89 1al8A1 SER 27 HA -0.01 -0.12 0.41 -0.75 4.49 4.01 1al8A1 SER 27 HB2 -0.02 0.43 0.20 -0.04 3.95 4.52 1al8A1 SER 27 HB3 -0.03 0.04 0.04 -0.04 3.93 3.93 1al8A1 GLY 28 H 0.01 0.02 0.11 -0.55 8.43 8.03 1al8A1 GLY 28 HA2 0.02 0.28 0.69 -0.51 4.01 4.49 1al8A1 GLY 28 HA3 0.02 -0.19 0.40 -0.51 4.01 3.73 1al8A1 ALA 29 H 0.04 0.22 0.26 -0.55 8.40 8.37 1al8A1 ALA 29 HA 0.04 0.29 0.90 -0.75 4.34 4.82 1al8A1 ALA 29 HB3 0.05 -0.01 -0.28 -0.04 1.41 1.13 1al8A1 GLU 30 H 0.05 0.25 0.13 -0.55 8.60 8.47 1al8A1 GLU 30 HA 0.06 0.13 0.36 -0.75 4.29 4.08 1al8A1 GLU 30 HB2 0.12 -0.09 0.01 -0.04 2.09 2.09 1al8A1 GLU 30 HB3 0.10 0.06 0.18 -0.04 1.99 2.29 1al8A1 GLU 30 HG2 0.06 0.10 0.05 -0.04 2.34 2.51 1al8A1 GLU 30 HG3 0.06 0.01 0.01 -0.04 2.34 2.38 1al8A1 ASP 31 H 0.15 0.08 0.23 -0.55 8.40 8.31 1al8A1 ASP 31 HA 0.10 0.16 0.44 -0.75 4.63 4.58 1al8A1 ASP 31 HB2 0.27 -0.14 0.12 -0.04 2.71 2.91 1al8A1 ASP 31 HB3 0.20 0.05 0.10 -0.04 2.70 3.02 1al8A1 GLN 32 H 0.08 0.57 -0.23 -0.55 8.47 8.35 1al8A1 GLN 32 HA 0.04 -0.03 0.32 -0.75 4.36 3.93 1al8A1 GLN 32 HB2 0.04 0.26 -0.00 -0.04 2.15 2.41 1al8A1 GLN 32 HB3 0.02 -0.08 0.17 -0.04 2.02 2.09 1al8A1 GLN 32 HG2 0.04 -0.07 -0.33 -0.04 2.40 1.99 1al8A1 GLN 32 HG3 0.05 0.23 -0.42 -0.04 2.39 2.21 1al8A1 GLN 32 HE21 0.04 0.01 -0.05 -0.04 6.97 6.93 1al8A1 GLN 32 HE22 0.04 0.04 -0.09 -0.04 7.69 7.64 1al8A1 TRP 33 H 0.10 0.05 -0.18 -0.55 7.97 7.39 1al8A1 TRP 33 HA -0.13 0.20 0.44 -0.75 4.62 4.38 1al8A1 TRP 33 HB2 -0.48 0.09 0.06 -0.04 3.23 2.86 1al8A1 TRP 33 HB3 -0.92 -0.17 0.14 -0.04 3.23 2.24 1al8A1 TRP 33 HD1 -0.02 0.06 0.02 -0.04 7.22 7.23 1al8A1 TRP 33 HE1 0.04 0.06 -0.01 -0.04 10.20 10.24 1al8A1 TRP 33 HE3 -0.34 -0.19 -0.15 -0.04 7.59 6.87 1al8A1 TRP 33 HZ2 0.03 0.05 -0.03 -0.04 7.44 7.45 1al8A1 TRP 33 HZ3 -0.05 0.20 -0.15 -0.04 7.13 7.08 1al8A1 TRP 33 HH2 0.00 0.01 -0.07 -0.04 7.19 7.09 1al8A1 THR 34 H 0.12 0.03 0.04 -0.55 8.28 7.92 1al8A1 THR 34 HA -0.23 0.12 0.50 -0.75 4.39 4.02 1al8A1 THR 34 HB 0.08 0.04 0.14 -0.04 4.32 4.54 1al8A1 THR 34 HG23 0.06 0.01 -0.12 -0.04 1.22 1.13 1al8A1 LEU 35 H -0.04 0.06 -0.34 -0.55 8.37 7.51 1al8A1 LEU 35 HA -0.02 0.05 0.32 -0.75 4.35 3.94 1al8A1 LEU 35 HB2 -0.00 -0.05 0.15 -0.04 1.64 1.70 1al8A1 LEU 35 HB3 -0.03 0.17 0.15 -0.04 1.64 1.89 1al8A1 LEU 35 HG -0.00 -0.08 -0.12 -0.04 1.64 1.40 1al8A1 LEU 35 HD13 0.01 0.01 -0.05 -0.04 0.93 0.86 1al8A1 LEU 35 HD23 0.01 0.03 0.01 -0.04 0.89 0.89 1al8A1 ALA 36 H -0.16 0.39 -0.19 -0.55 8.40 7.88 1al8A1 ALA 36 HA -0.09 0.06 0.41 -0.75 4.34 3.97 1al8A1 ALA 36 HB3 -0.21 0.05 0.13 -0.04 1.41 1.34 1al8A1 GLU 37 H -0.52 0.46 -0.09 -0.55 8.60 7.90 1al8A1 GLU 37 HA -0.35 0.00 0.41 -0.75 4.29 3.60 1al8A1 GLU 37 HB2 -0.69 0.03 0.21 -0.04 2.09 1.61 1al8A1 GLU 37 HB3 -0.34 -0.12 -0.03 -0.04 1.99 1.46 1al8A1 GLU 37 HG2 -1.64 0.10 0.05 -0.04 2.34 0.81 1al8A1 GLU 37 HG3 -1.96 -0.00 -0.01 -0.04 2.34 0.33 1al8A1 ASN 38 H -0.12 0.74 -0.18 -0.55 8.53 8.43 1al8A1 ASN 38 HA -0.03 -0.17 0.38 -0.75 4.76 4.18 1al8A1 ASN 38 HB2 -0.00 0.31 0.06 -0.04 2.88 3.20 1al8A1 ASN 38 HB3 0.07 -0.10 -0.33 -0.04 2.79 2.39 1al8A1 ASN 38 HD21 0.04 -0.15 -0.05 -0.04 7.03 6.82 1al8A1 ASN 38 HD22 0.03 0.03 -0.12 -0.04 7.74 7.64 1al8A1 ARG 39 H -0.02 0.37 -0.51 -0.55 8.46 7.75 1al8A1 ARG 39 HA 0.22 0.16 0.85 -0.75 4.34 4.82 1al8A1 ARG 39 HB2 0.00 0.18 0.23 -0.04 1.90 2.27 1al8A1 ARG 39 HB3 0.04 -0.04 0.02 -0.04 1.80 1.79 1al8A1 ARG 39 HG2 0.05 -0.03 -0.03 -0.04 1.67 1.62 1al8A1 ARG 39 HG3 0.04 0.01 0.02 -0.04 1.67 1.69 1al8A1 ARG 39 HD2 0.10 0.23 0.14 -0.04 3.22 3.64 1al8A1 ARG 39 HD3 0.05 -0.12 -0.06 -0.04 3.22 3.05 1al8A1 ASN 40 H -0.05 0.71 0.25 -0.55 8.53 8.89 1al8A1 ASN 40 HA 0.01 0.04 0.36 -0.75 4.76 4.42 1al8A1 ASN 40 HB2 -0.14 -0.06 0.06 -0.04 2.88 2.70 1al8A1 ASN 40 HB3 -0.05 0.01 -0.04 -0.04 2.79 2.66 1al8A1 ASN 40 HD21 -0.12 -0.00 -0.05 -0.04 7.03 6.83 1al8A1 ASN 40 HD22 -0.20 -0.04 -0.13 -0.04 7.74 7.34 1al8A1 ALA 41 H -0.07 0.64 -0.10 -0.55 8.40 8.33 1al8A1 ALA 41 HA -0.02 0.05 0.40 -0.75 4.34 4.02 1al8A1 ALA 41 HB3 -0.11 -0.01 0.02 -0.04 1.41 1.27 1al8A1 PHE 42 H 0.13 0.37 -0.37 -0.55 8.34 7.91 1al8A1 PHE 42 HA 0.01 0.04 0.36 -0.75 4.62 4.28 1al8A1 PHE 42 HB2 0.01 0.22 0.12 -0.04 3.15 3.46 1al8A1 PHE 42 HB3 0.01 -0.06 0.00 -0.04 3.06 2.97 1al8A1 PHE 42 HD2 0.02 0.12 0.12 -0.04 7.28 7.49 1al8A1 PHE 42 HE2 0.03 0.12 -0.03 -0.04 7.38 7.47 1al8A1 PHE 42 HZ 0.04 -0.04 -0.13 -0.04 7.32 7.15 1al8A1 SER 43 H 0.10 0.41 -0.34 -0.55 8.46 8.08 1al8A1 SER 43 HA 0.04 0.15 0.68 -0.75 4.49 4.60 1al8A1 SER 43 HB2 0.04 0.15 0.12 -0.04 3.95 4.22 1al8A1 SER 43 HB3 0.03 -0.02 0.12 -0.04 3.93 4.01 1al8A1 ARG 44 H 0.01 0.37 -0.36 -0.55 8.46 7.93 1al8A1 ARG 44 HA -0.01 0.17 0.77 -0.75 4.34 4.52 1al8A1 ARG 44 HB2 0.03 0.05 0.10 -0.04 1.90 2.05 1al8A1 ARG 44 HB3 0.03 -0.05 0.20 -0.04 1.80 1.94 1al8A1 ARG 44 HG2 0.02 0.05 -0.10 -0.04 1.67 1.60 1al8A1 ARG 44 HG3 0.02 0.07 -0.05 -0.04 1.67 1.66 1al8A1 ARG 44 HD2 0.05 0.02 0.02 -0.04 3.22 3.28 1al8A1 ARG 44 HD3 0.04 -0.02 -0.04 -0.04 3.22 3.15 1al8A1 ILE 45 H -0.05 0.28 -0.42 -0.55 8.25 7.50 1al8A1 ILE 45 HA -0.18 0.15 0.90 -0.75 4.18 4.30 1al8A1 ILE 45 HB -0.09 0.12 0.11 -0.04 1.89 1.99 1al8A1 ILE 45 HG12 -0.22 -0.14 -0.02 -0.04 1.49 1.07 1al8A1 ILE 45 HG13 -0.07 0.01 -0.19 -0.04 1.21 0.92 1al8A1 ILE 45 HG23 -0.18 0.00 -0.21 -0.04 0.93 0.51 1al8A1 ILE 45 HD13 -0.03 -0.01 -0.07 -0.04 0.88 0.72 1al8A1 LEU 46 H -0.15 0.56 0.18 -0.55 8.37 8.41 1al8A1 LEU 46 HA -0.19 0.16 0.85 -0.75 4.35 4.41 1al8A1 LEU 46 HB2 -0.06 0.01 0.04 -0.04 1.64 1.59 1al8A1 LEU 46 HB3 -0.02 0.05 0.11 -0.04 1.64 1.73 1al8A1 LEU 46 HG -0.06 0.04 -0.11 -0.04 1.64 1.46 1al8A1 LEU 46 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.85 1al8A1 LEU 46 HD23 -0.04 0.01 -0.18 -0.04 0.89 0.64 1al8A1 PHE 47 H 0.05 0.10 0.18 -0.55 8.34 8.11 1al8A1 PHE 47 HA 0.05 0.25 0.85 -0.75 4.62 5.01 1al8A1 PHE 47 HB2 -0.03 -0.06 0.10 -0.04 3.15 3.12 1al8A1 PHE 47 HB3 -0.04 0.08 0.02 -0.04 3.06 3.08 1al8A1 PHE 47 HD2 -0.04 0.09 0.03 -0.04 7.28 7.32 1al8A1 PHE 47 HE2 -0.06 -0.05 -0.04 -0.04 7.38 7.19 1al8A1 PHE 47 HZ -0.02 -0.14 0.03 -0.04 7.32 7.15 1al8A1 ARG 48 H 0.25 0.62 -0.06 -0.55 8.46 8.73 1al8A1 ARG 48 HA 0.07 0.09 0.69 -0.75 4.34 4.43 1al8A1 ARG 48 HB2 0.05 0.10 0.04 -0.04 1.90 2.05 1al8A1 ARG 48 HB3 0.01 -0.02 0.07 -0.04 1.80 1.82 1al8A1 ARG 48 HG2 0.02 -0.00 -0.22 -0.04 1.67 1.43 1al8A1 ARG 48 HG3 0.03 -0.12 -0.73 -0.04 1.67 0.80 1al8A1 ARG 48 HD2 -0.03 -0.10 -0.20 -0.04 3.22 2.85 1al8A1 ARG 48 HD3 -0.01 0.25 -0.11 -0.04 3.22 3.31 1al8A1 PRO 49 HA 0.10 0.12 0.63 -0.51 4.44 4.78 1al8A1 PRO 49 HB2 -0.01 -0.06 -0.06 -0.04 2.28 2.12 1al8A1 PRO 49 HB3 -0.05 0.29 0.17 -0.04 2.02 2.39 1al8A1 PRO 49 HG2 -0.01 -0.02 0.00 -0.04 2.03 1.96 1al8A1 PRO 49 HG3 -0.03 -0.02 -0.02 -0.04 2.03 1.92 1al8A1 PRO 49 HD2 0.04 0.07 0.07 -0.04 3.68 3.81 1al8A1 PRO 49 HD3 0.11 0.14 -0.52 -0.04 3.65 3.34 1al8A1 ARG 50 H 0.09 0.50 0.20 -0.55 8.46 8.70 1al8A1 ARG 50 HA 0.02 0.06 0.83 -0.75 4.34 4.49 1al8A1 ARG 50 HB2 0.13 0.10 0.19 -0.04 1.90 2.28 1al8A1 ARG 50 HB3 0.04 -0.03 0.09 -0.04 1.80 1.85 1al8A1 ARG 50 HG2 0.01 0.12 0.01 -0.04 1.67 1.77 1al8A1 ARG 50 HG3 0.01 -0.04 0.05 -0.04 1.67 1.64 1al8A1 ARG 50 HD2 -0.02 0.09 -0.11 -0.04 3.22 3.14 1al8A1 ARG 50 HD3 -0.12 -0.00 -0.04 -0.04 3.22 3.02 1al8A1 ILE 51 H 0.01 0.11 0.13 -0.55 8.25 7.95 1al8A1 ILE 51 HA -0.00 0.25 0.92 -0.75 4.18 4.59 1al8A1 ILE 51 HB -0.01 -0.11 0.13 -0.04 1.89 1.86 1al8A1 ILE 51 HG12 -0.00 0.01 -0.01 -0.04 1.49 1.45 1al8A1 ILE 51 HG13 0.00 -0.00 0.09 -0.04 1.21 1.26 1al8A1 ILE 51 HG23 -0.01 0.03 -0.13 -0.04 0.93 0.77 1al8A1 ILE 51 HD13 -0.00 -0.00 -0.15 -0.04 0.88 0.69 1al8A1 LEU 52 H -0.01 0.12 0.13 -0.55 8.37 8.08 1al8A1 LEU 52 HA -0.00 -0.00 0.30 -0.75 4.35 3.89 1al8A1 LEU 52 HB2 -0.00 0.11 -0.19 -0.04 1.64 1.52 1al8A1 LEU 52 HB3 -0.00 -0.01 0.19 -0.04 1.64 1.78 1al8A1 LEU 52 HG -0.00 -0.05 0.00 -0.04 1.64 1.55 1al8A1 LEU 52 HD13 -0.00 0.00 -0.02 -0.04 0.93 0.87 1al8A1 LEU 52 HD23 -0.00 0.00 0.03 -0.04 0.89 0.87 1al8A1 ILE 53 H -0.00 0.16 -0.15 -0.55 8.25 7.71 1al8A1 ILE 53 HA 0.00 0.14 0.79 -0.75 4.18 4.36 1al8A1 ILE 53 HB 0.01 -0.00 -0.08 -0.04 1.89 1.77 1al8A1 ILE 53 HG12 0.02 -0.03 -0.08 -0.04 1.49 1.37 1al8A1 ILE 53 HG13 0.02 0.17 -0.53 -0.04 1.21 0.83 1al8A1 ILE 53 HG23 0.01 0.05 -0.25 -0.04 0.93 0.69 1al8A1 ILE 53 HD13 0.06 0.06 -0.03 -0.04 0.88 0.93 1al8A1 ASP 54 H -0.00 0.18 0.08 -0.55 8.40 8.11 1al8A1 ASP 54 HA -0.01 0.04 0.54 -0.75 4.63 4.44 1al8A1 ASP 54 HB2 -0.01 0.03 0.11 -0.04 2.71 2.80 1al8A1 ASP 54 HB3 -0.01 0.04 0.21 -0.04 2.70 2.90 1al8A1 VAL 55 H -0.02 0.23 0.16 -0.55 8.24 8.06 1al8A1 VAL 55 HA -0.03 0.22 0.64 -0.75 4.13 4.22 1al8A1 VAL 55 HB -0.05 -0.03 0.13 -0.04 2.12 2.13 1al8A1 VAL 55 HG13 -0.03 0.09 -0.22 -0.04 0.97 0.76 1al8A1 VAL 55 HG23 -0.03 0.04 0.04 -0.04 0.95 0.95 1al8A1 THR 56 H -0.02 0.07 -0.37 -0.55 8.28 7.41 1al8A1 THR 56 HA -0.02 0.09 0.41 -0.75 4.39 4.11 1al8A1 THR 56 HB -0.01 -0.01 0.04 -0.04 4.32 4.29 1al8A1 THR 56 HG23 -0.01 0.01 -0.14 -0.04 1.22 1.04 1al8A1 ASN 57 H -0.02 0.14 -0.21 -0.55 8.53 7.89 1al8A1 ASN 57 HA -0.02 0.19 0.98 -0.75 4.76 5.16 1al8A1 ASN 57 HB2 -0.01 -0.04 0.10 -0.04 2.88 2.89 1al8A1 ASN 57 HB3 -0.01 0.05 -0.04 -0.04 2.79 2.75 1al8A1 ASN 57 HD21 -0.01 -0.03 -0.05 -0.04 7.03 6.90 1al8A1 ASN 57 HD22 -0.01 0.05 0.01 -0.04 7.74 7.75 1al8A1 ILE 58 H -0.03 0.18 0.09 -0.55 8.25 7.94 1al8A1 ILE 58 HA -0.04 0.23 0.92 -0.75 4.18 4.53 1al8A1 ILE 58 HB -0.06 -0.07 0.06 -0.04 1.89 1.79 1al8A1 ILE 58 HG12 -0.05 -0.00 -0.16 -0.04 1.49 1.24 1al8A1 ILE 58 HG13 -0.08 0.00 -0.01 -0.04 1.21 1.09 1al8A1 ILE 58 HG23 -0.11 0.02 -0.12 -0.04 0.93 0.67 1al8A1 ILE 58 HD13 -0.06 0.06 -0.16 -0.04 0.88 0.67 1al8A1 ASP 59 H -0.03 0.69 0.21 -0.55 8.40 8.73 1al8A1 ASP 59 HA -0.01 0.10 0.94 -0.75 4.63 4.91 1al8A1 ASP 59 HB2 -0.01 0.02 -0.05 -0.04 2.71 2.63 1al8A1 ASP 59 HB3 -0.01 0.06 0.28 -0.04 2.70 3.00 1al8A1 MET 60 H 0.02 0.20 0.14 -0.55 8.47 8.28 1al8A1 MET 60 HA 0.07 0.15 0.98 -0.75 4.52 4.96 1al8A1 MET 60 HB2 0.31 -0.05 0.17 -0.04 2.15 2.54 1al8A1 MET 60 HB3 0.02 -0.02 -0.11 -0.04 2.03 1.88 1al8A1 MET 60 HG2 0.04 -0.04 0.04 -0.04 2.63 2.63 1al8A1 MET 60 HG3 0.09 0.36 0.04 -0.04 2.56 3.01 1al8A1 MET 60 HE3 -0.00 -0.02 -0.04 -0.04 2.10 2.00 1al8A1 THR 61 H 0.03 -0.06 0.00 -0.55 8.28 7.70 1al8A1 THR 61 HA 0.03 0.15 0.37 -0.75 4.39 4.19 1al8A1 THR 61 HB 0.02 0.15 0.11 -0.04 4.32 4.56 1al8A1 THR 61 HG23 0.02 -0.03 0.11 -0.04 1.22 1.27 1al8A1 THR 62 H 0.03 0.64 0.29 -0.55 8.28 8.69 1al8A1 THR 62 HA 0.03 0.09 0.59 -0.75 4.39 4.35 1al8A1 THR 62 HB 0.04 0.10 -0.33 -0.04 4.32 4.09 1al8A1 THR 62 HG23 0.03 -0.01 -0.33 -0.04 1.22 0.87 1al8A1 THR 63 H 0.04 0.22 0.08 -0.55 8.28 8.08 1al8A1 THR 63 HA 0.06 0.37 0.85 -0.75 4.39 4.91 1al8A1 THR 63 HB 0.02 -0.02 0.05 -0.04 4.32 4.33 1al8A1 THR 63 HG23 -0.00 -0.04 -0.47 -0.04 1.22 0.66 1al8A1 ILE 64 H 0.13 0.87 0.14 -0.55 8.25 8.85 1al8A1 ILE 64 HA 0.21 0.14 0.85 -0.75 4.18 4.63 1al8A1 ILE 64 HB 0.18 0.04 0.04 -0.04 1.89 2.10 1al8A1 ILE 64 HG12 0.08 -0.02 -0.32 -0.04 1.49 1.19 1al8A1 ILE 64 HG13 0.03 -0.04 -0.16 -0.04 1.21 1.00 1al8A1 ILE 64 HG23 0.31 -0.01 -0.22 -0.04 0.93 0.97 1al8A1 ILE 64 HD13 0.27 0.06 -0.14 -0.04 0.88 1.03 1al8A1 LEU 65 H 0.18 0.22 0.04 -0.55 8.37 8.27 1al8A1 LEU 65 HA 0.08 0.09 0.30 -0.75 4.35 4.06 1al8A1 LEU 65 HB2 0.47 0.07 -0.23 -0.04 1.64 1.91 1al8A1 LEU 65 HB3 0.18 0.07 0.21 -0.04 1.64 2.06 1al8A1 LEU 65 HG 0.28 -0.08 -0.14 -0.04 1.64 1.65 1al8A1 LEU 65 HD13 -0.03 -0.00 -0.15 -0.04 0.93 0.70 1al8A1 LEU 65 HD23 0.11 0.03 0.01 -0.04 0.89 1.00 1al8A1 GLY 66 H -0.03 0.06 -0.49 -0.55 8.43 7.43 1al8A1 GLY 66 HA2 -0.14 -0.02 0.21 -0.51 4.01 3.56 1al8A1 GLY 66 HA3 -0.37 0.18 0.55 -0.51 4.01 3.86 1al8A1 PHE 67 H -0.11 0.57 -0.56 -0.55 8.34 7.69 1al8A1 PHE 67 HA 0.02 0.07 0.63 -0.75 4.62 4.59 1al8A1 PHE 67 HB2 0.03 0.02 0.07 -0.04 3.15 3.23 1al8A1 PHE 67 HB3 -0.00 0.01 -0.03 -0.04 3.06 3.00 1al8A1 PHE 67 HD2 0.10 0.03 -0.02 -0.04 7.28 7.35 1al8A1 PHE 67 HE2 0.09 -0.01 0.02 -0.04 7.38 7.44 1al8A1 PHE 67 HZ 0.06 0.02 0.06 -0.04 7.32 7.43 1al8A1 LYS 68 H 0.10 0.15 0.19 -0.55 8.42 8.31 1al8A1 LYS 68 HA 0.05 0.22 0.81 -0.75 4.32 4.65 1al8A1 LYS 68 HB2 0.03 -0.02 0.09 -0.04 1.87 1.93 1al8A1 LYS 68 HB3 0.04 -0.03 0.16 -0.04 1.79 1.91 1al8A1 LYS 68 HG2 0.02 -0.06 -0.05 -0.04 1.46 1.33 1al8A1 LYS 68 HG3 0.02 0.09 -0.13 -0.04 1.46 1.41 1al8A1 LYS 68 HD2 0.02 -0.05 -0.15 -0.04 1.69 1.47 1al8A1 LYS 68 HD3 0.03 0.12 -0.27 -0.04 1.68 1.51 1al8A1 LYS 68 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.88 1al8A1 LYS 68 HE3 0.01 -0.04 -0.13 -0.04 2.99 2.80 1al8A1 ILE 69 H 0.03 0.75 0.45 -0.55 8.25 8.93 1al8A1 ILE 69 HA -0.00 0.26 0.96 -0.75 4.18 4.65 1al8A1 ILE 69 HB -0.04 0.05 0.28 -0.04 1.89 2.13 1al8A1 ILE 69 HG12 0.03 0.04 -0.07 -0.04 1.49 1.44 1al8A1 ILE 69 HG13 0.00 -0.09 -0.13 -0.04 1.21 0.95 1al8A1 ILE 69 HG23 -0.04 -0.01 -0.25 -0.04 0.93 0.59 1al8A1 ILE 69 HD13 -0.06 0.02 -0.08 -0.04 0.88 0.72 1al8A1 SER 70 H -0.02 0.63 0.32 -0.55 8.46 8.85 1al8A1 SER 70 HA 0.01 0.00 0.56 -0.75 4.49 4.31 1al8A1 SER 70 HB2 0.01 -0.09 0.10 -0.04 3.95 3.92 1al8A1 SER 70 HB3 -0.00 -0.00 0.17 -0.04 3.93 4.05 1al8A1 MET 71 H -0.01 0.24 -0.02 -0.55 8.47 8.13 1al8A1 MET 71 HA 0.06 0.45 0.55 -0.75 4.52 4.84 1al8A1 MET 71 HB2 0.03 -0.06 0.03 -0.04 2.15 2.11 1al8A1 MET 71 HB3 0.06 0.11 -0.13 -0.04 2.03 2.03 1al8A1 MET 71 HG2 -0.02 0.03 -0.11 -0.04 2.63 2.49 1al8A1 MET 71 HG3 -0.05 -0.12 -0.09 -0.04 2.56 2.26 1al8A1 MET 71 HE3 -0.04 -0.00 -0.05 -0.04 2.10 1.97 1al8A1 PRO 72 HA -0.07 0.14 0.43 -0.51 4.44 4.43 1al8A1 PRO 72 HB2 -0.11 -0.10 0.16 -0.04 2.28 2.18 1al8A1 PRO 72 HB3 -0.02 0.14 0.06 -0.04 2.02 2.16 1al8A1 PRO 72 HG2 -0.43 -0.07 -0.09 -0.04 2.03 1.39 1al8A1 PRO 72 HG3 -0.09 0.07 -0.01 -0.04 2.03 1.96 1al8A1 PRO 72 HD2 0.05 0.04 0.16 -0.04 3.68 3.89 1al8A1 PRO 72 HD3 0.11 0.42 0.16 -0.04 3.65 4.31 1al8A1 ILE 73 H -0.12 0.26 -0.72 -0.55 8.25 7.12 1al8A1 ILE 73 HA -0.19 0.14 0.88 -0.75 4.18 4.25 1al8A1 ILE 73 HB -0.10 0.04 0.01 -0.04 1.89 1.80 1al8A1 ILE 73 HG12 -0.22 -0.03 -0.21 -0.04 1.49 0.99 1al8A1 ILE 73 HG13 -0.25 -0.07 -0.38 -0.04 1.21 0.47 1al8A1 ILE 73 HG23 -0.09 -0.02 -0.21 -0.04 0.93 0.57 1al8A1 ILE 73 HD13 -0.13 -0.00 -0.19 -0.04 0.88 0.52 1al8A1 MET 74 H -0.31 0.72 0.33 -0.55 8.47 8.67 1al8A1 MET 74 HA -0.15 0.23 0.93 -0.75 4.52 4.77 1al8A1 MET 74 HB2 -0.90 -0.04 -0.11 -0.04 2.15 1.06 1al8A1 MET 74 HB3 -0.19 0.06 0.03 -0.04 2.03 1.90 1al8A1 MET 74 HG2 -0.25 -0.13 -0.08 -0.04 2.63 2.13 1al8A1 MET 74 HG3 -0.32 -0.04 -0.47 -0.04 2.56 1.69 1al8A1 MET 74 HE3 -0.70 0.01 -0.27 -0.04 2.10 1.09 1al8A1 ILE 75 H -0.01 0.69 0.32 -0.55 8.25 8.71 1al8A1 ILE 75 HA 0.04 0.09 1.05 -0.75 4.18 4.61 1al8A1 ILE 75 HB -0.02 -0.04 0.28 -0.04 1.89 2.07 1al8A1 ILE 75 HG12 -0.04 -0.03 -0.03 -0.04 1.49 1.35 1al8A1 ILE 75 HG13 -0.03 -0.02 -0.07 -0.04 1.21 1.05 1al8A1 ILE 75 HG23 -0.02 0.02 -0.05 -0.04 0.93 0.84 1al8A1 ILE 75 HD13 -0.06 -0.01 -0.13 -0.04 0.88 0.64 1al8A1 ALA 76 H 0.06 0.55 0.24 -0.55 8.40 8.71 1al8A1 ALA 76 HA -0.16 0.09 0.41 -0.75 4.34 3.93 1al8A1 ALA 76 HB3 -0.05 -0.03 -0.23 -0.04 1.41 1.06 1al8A1 PRO 77 HA -0.08 0.23 0.58 -0.51 4.44 4.66 1al8A1 PRO 77 HB2 -0.19 -0.09 -0.18 -0.04 2.28 1.77 1al8A1 PRO 77 HB3 -0.18 0.06 -0.40 -0.04 2.02 1.46 1al8A1 PRO 77 HG2 -0.25 -0.01 0.03 -0.04 2.03 1.76 1al8A1 PRO 77 HG3 -0.30 0.04 -0.09 -0.04 2.03 1.64 1al8A1 PRO 77 HD2 -0.28 0.01 0.06 -0.04 3.68 3.43 1al8A1 PRO 77 HD3 -0.28 0.17 0.01 -0.04 3.65 3.51 1al8A1 THR 78 H -0.03 0.30 0.14 -0.55 8.28 8.14 1al8A1 THR 78 HA -0.00 0.14 0.76 -0.75 4.39 4.53 1al8A1 THR 78 HB -0.05 0.10 -0.05 -0.04 4.32 4.28 1al8A1 THR 78 HG23 -0.12 0.00 -0.27 -0.04 1.22 0.79 1al8A1 ALA 79 H 0.18 0.17 -0.00 -0.55 8.40 8.21 1al8A1 ALA 79 HA 0.23 -0.07 0.35 -0.75 4.34 4.08 1al8A1 ALA 79 HB3 0.47 0.05 0.03 -0.04 1.41 1.92 1al8A1 MET 80 H 0.24 0.45 0.28 -0.55 8.47 8.89 1al8A1 MET 80 HA 0.17 -0.20 0.44 -0.75 4.52 4.17 1al8A1 MET 80 HB2 0.17 0.13 -0.10 -0.04 2.15 2.31 1al8A1 MET 80 HB3 0.14 -0.03 0.08 -0.04 2.03 2.18 1al8A1 MET 80 HG2 0.16 0.01 -0.12 -0.04 2.63 2.64 1al8A1 MET 80 HG3 0.20 0.04 -0.04 -0.04 2.56 2.72 1al8A1 MET 80 HE3 0.06 0.00 -0.19 -0.04 2.10 1.93 1al8A1 GLN 81 H 0.13 0.03 0.01 -0.55 8.47 8.09 1al8A1 GLN 81 HA 0.12 0.22 0.31 -0.75 4.36 4.25 1al8A1 GLN 81 HB2 0.09 -0.16 -0.02 -0.04 2.15 2.03 1al8A1 GLN 81 HB3 0.07 0.04 -0.04 -0.04 2.02 2.04 1al8A1 GLN 81 HG2 0.01 0.04 -0.10 -0.04 2.40 2.32 1al8A1 GLN 81 HG3 0.07 0.11 -0.06 -0.04 2.39 2.47 1al8A1 GLN 81 HE21 -0.02 0.06 0.01 -0.04 6.97 6.99 1al8A1 GLN 81 HE22 -0.02 0.01 0.05 -0.04 7.69 7.69 1al8A1 LYS 82 H 0.15 -0.01 -0.27 -0.55 8.42 7.74 1al8A1 LYS 82 HA 0.15 0.40 0.47 -0.75 4.32 4.58 1al8A1 LYS 82 HB2 0.14 -0.07 0.04 -0.04 1.87 1.94 1al8A1 LYS 82 HB3 0.12 0.11 0.03 -0.04 1.79 2.00 1al8A1 LYS 82 HG2 0.15 0.25 -0.22 -0.04 1.46 1.60 1al8A1 LYS 82 HG3 0.17 -0.36 -0.06 -0.04 1.46 1.17 1al8A1 LYS 82 HD2 0.16 0.08 0.06 -0.04 1.69 1.95 1al8A1 LYS 82 HD3 0.11 0.06 0.05 -0.04 1.68 1.86 1al8A1 LYS 82 HE2 0.11 0.21 0.03 -0.04 2.99 3.29 1al8A1 LYS 82 HE3 0.33 -0.23 -0.04 -0.04 2.99 3.01 1al8A1 MET 83 H 0.16 0.36 -0.40 -0.55 8.47 8.04 1al8A1 MET 83 HA 0.14 0.11 0.45 -0.75 4.52 4.46 1al8A1 MET 83 HB2 0.14 -0.07 0.06 -0.04 2.15 2.25 1al8A1 MET 83 HB3 0.21 0.10 0.04 -0.04 2.03 2.34 1al8A1 MET 83 HG2 0.15 0.01 -0.02 -0.04 2.63 2.73 1al8A1 MET 83 HG3 0.16 0.00 0.09 -0.04 2.56 2.77 1al8A1 MET 83 HE3 -0.13 -0.00 -0.07 -0.04 2.10 1.86 1al8A1 ALA 84 H 0.19 0.28 -0.27 -0.55 8.40 8.06 1al8A1 ALA 84 HA 0.27 0.15 0.65 -0.75 4.34 4.65 1al8A1 ALA 84 HB3 0.13 0.01 0.06 -0.04 1.41 1.56 1al8A1 HIS 85 H 0.18 0.28 -0.09 -0.55 8.41 8.23 1al8A1 HIS 85 HA 0.07 0.24 0.49 -0.75 4.63 4.68 1al8A1 HIS 85 HB2 0.05 0.27 -0.44 -0.04 3.26 3.11 1al8A1 HIS 85 HB3 0.05 -0.26 -0.02 -0.04 3.20 2.93 1al8A1 HIS 85 HD2 0.05 0.35 0.10 -0.04 6.97 7.43 1al8A1 HIS 85 HE1 0.02 0.01 0.03 -0.04 7.75 7.77 1al8A1 PRO 86 HA 0.05 0.15 0.44 -0.51 4.44 4.56 1al8A1 PRO 86 HB2 -0.02 0.02 -0.03 -0.04 2.28 2.21 1al8A1 PRO 86 HB3 -0.03 0.08 0.12 -0.04 2.02 2.15 1al8A1 PRO 86 HG2 -0.30 -0.07 0.10 -0.04 2.03 1.72 1al8A1 PRO 86 HG3 -0.19 0.10 0.09 -0.04 2.03 1.99 1al8A1 PRO 86 HD2 -0.79 0.15 0.24 -0.04 3.68 3.24 1al8A1 PRO 86 HD3 -0.16 0.22 0.13 -0.04 3.65 3.80 1al8A1 GLU 87 H 0.44 0.11 -0.26 -0.55 8.60 8.34 1al8A1 GLU 87 HA 0.06 0.13 0.48 -0.75 4.29 4.21 1al8A1 GLU 87 HB2 0.27 -0.01 0.03 -0.04 2.09 2.34 1al8A1 GLU 87 HB3 0.12 -0.16 -0.05 -0.04 1.99 1.86 1al8A1 GLU 87 HG2 0.16 0.04 0.01 -0.04 2.34 2.51 1al8A1 GLU 87 HG3 0.15 -0.01 0.04 -0.04 2.34 2.48 1al8A1 GLY 88 H 0.23 0.32 -0.28 -0.55 8.43 8.15 1al8A1 GLY 88 HA2 0.14 0.20 0.01 -0.51 4.01 3.84 1al8A1 GLY 88 HA3 0.17 -0.07 0.07 -0.51 4.01 3.67 1al8A1 GLU 89 H 0.17 0.13 0.12 -0.55 8.60 8.47 1al8A1 GLU 89 HA 0.05 0.06 0.35 -0.75 4.29 4.00 1al8A1 GLU 89 HB2 0.05 0.04 0.06 -0.04 2.09 2.21 1al8A1 GLU 89 HB3 0.01 0.10 0.02 -0.04 1.99 2.08 1al8A1 GLU 89 HG2 0.07 0.08 0.07 -0.04 2.34 2.53 1al8A1 GLU 89 HG3 0.07 0.07 0.06 -0.04 2.34 2.50 1al8A1 TYR 90 H 0.38 0.46 -0.15 -0.55 8.29 8.44 1al8A1 TYR 90 HA 0.02 0.13 0.42 -0.75 4.56 4.38 1al8A1 TYR 90 HB2 0.04 0.15 0.15 -0.04 3.06 3.36 1al8A1 TYR 90 HB3 0.02 0.02 -0.02 -0.04 2.98 2.96 1al8A1 TYR 90 HD2 0.04 0.03 0.04 -0.04 7.15 7.22 1al8A1 TYR 90 HE2 0.04 0.02 0.01 -0.04 6.85 6.87 1al8A1 ALA 91 H 0.15 0.21 -0.44 -0.55 8.40 7.78 1al8A1 ALA 91 HA 0.03 0.08 0.35 -0.75 4.34 4.05 1al8A1 ALA 91 HB3 -0.03 0.01 -0.04 -0.04 1.41 1.31 1al8A1 THR 92 H 0.02 0.37 -0.24 -0.55 8.28 7.89 1al8A1 THR 92 HA -0.03 -0.00 0.27 -0.75 4.39 3.88 1al8A1 THR 92 HB 0.00 0.05 0.04 -0.04 4.32 4.37 1al8A1 THR 92 HG23 -0.03 0.00 -0.13 -0.04 1.22 1.03 1al8A1 ALA 93 H -0.01 0.59 -0.22 -0.55 8.40 8.22 1al8A1 ALA 93 HA -0.05 -0.00 0.34 -0.75 4.34 3.87 1al8A1 ALA 93 HB3 -0.06 0.03 0.07 -0.04 1.41 1.42 1al8A1 ARG 94 H 0.00 0.48 -0.21 -0.55 8.46 8.18 1al8A1 ARG 94 HA -0.02 0.12 0.40 -0.75 4.34 4.09 1al8A1 ARG 94 HB2 0.02 0.03 0.16 -0.04 1.90 2.07 1al8A1 ARG 94 HB3 0.00 -0.05 0.02 -0.04 1.80 1.73 1al8A1 ARG 94 HG2 0.01 0.09 -0.01 -0.04 1.67 1.73 1al8A1 ARG 94 HG3 0.04 0.06 0.06 -0.04 1.67 1.79 1al8A1 ARG 94 HD2 0.03 -0.05 0.01 -0.04 3.22 3.17 1al8A1 ARG 94 HD3 0.05 0.08 0.03 -0.04 3.22 3.34 1al8A1 ALA 95 H -0.02 0.54 -0.09 -0.55 8.40 8.28 1al8A1 ALA 95 HA -0.02 0.03 0.40 -0.75 4.34 4.00 1al8A1 ALA 95 HB3 -0.04 -0.01 0.00 -0.04 1.41 1.33 1al8A1 ALA 96 H -0.05 0.55 -0.23 -0.55 8.40 8.13 1al8A1 ALA 96 HA -0.06 -0.04 0.26 -0.75 4.34 3.75 1al8A1 ALA 96 HB3 -0.08 0.03 -0.08 -0.04 1.41 1.23 1al8A1 SER 97 H -0.06 0.53 -0.13 -0.55 8.46 8.25 1al8A1 SER 97 HA -0.08 0.02 0.51 -0.75 4.49 4.20 1al8A1 SER 97 HB2 -0.04 -0.01 0.09 -0.04 3.95 3.94 1al8A1 SER 97 HB3 -0.06 0.19 0.13 -0.04 3.93 4.15 1al8A1 ALA 98 H -0.03 0.49 -0.18 -0.55 8.40 8.13 1al8A1 ALA 98 HA -0.02 0.02 0.42 -0.75 4.34 4.01 1al8A1 ALA 98 HB3 -0.02 0.00 0.12 -0.04 1.41 1.47 1al8A1 ALA 99 H -0.03 0.50 -0.20 -0.55 8.40 8.12 1al8A1 ALA 99 HA -0.02 0.04 0.47 -0.75 4.34 4.08 1al8A1 ALA 99 HB3 -0.03 -0.03 0.06 -0.04 1.41 1.37 1al8A1 GLY 100 H -0.04 0.36 -0.61 -0.55 8.43 7.59 1al8A1 GLY 100 HA2 -0.04 0.10 0.37 -0.51 4.01 3.93 1al8A1 GLY 100 HA3 -0.03 -0.04 0.49 -0.51 4.01 3.92 1al8A1 THR 101 H -0.07 0.54 0.01 -0.55 8.28 8.22 1al8A1 THR 101 HA -0.09 0.13 0.96 -0.75 4.39 4.63 1al8A1 THR 101 HB -0.07 0.01 -0.09 -0.04 4.32 4.13 1al8A1 THR 101 HG23 -0.08 -0.01 -0.09 -0.04 1.22 1.01 1al8A1 ILE 102 H -0.18 0.11 0.13 -0.55 8.25 7.76 1al8A1 ILE 102 HA -0.27 0.48 0.87 -0.75 4.18 4.51 1al8A1 ILE 102 HB -0.36 -0.09 -0.04 -0.04 1.89 1.36 1al8A1 ILE 102 HG12 -0.42 0.07 -0.21 -0.04 1.49 0.90 1al8A1 ILE 102 HG13 -0.24 -0.05 -0.19 -0.04 1.21 0.69 1al8A1 ILE 102 HG23 -0.98 -0.01 -0.37 -0.04 0.93 -0.47 1al8A1 ILE 102 HD13 -0.40 0.01 -0.17 -0.04 0.88 0.27 1al8A1 MET 103 H -0.23 0.48 0.31 -0.55 8.47 8.48 1al8A1 MET 103 HA -0.05 0.06 0.95 -0.75 4.52 4.73 1al8A1 MET 103 HB2 -0.08 0.04 -0.11 -0.04 2.15 1.96 1al8A1 MET 103 HB3 -0.10 0.06 0.05 -0.04 2.03 1.99 1al8A1 MET 103 HG2 -0.01 0.10 -0.30 -0.04 2.63 2.39 1al8A1 MET 103 HG3 -0.03 -0.04 -0.15 -0.04 2.56 2.30 1al8A1 MET 103 HE3 0.02 -0.03 -0.09 -0.04 2.10 1.97 1al8A1 THR 104 H 0.01 0.50 0.10 -0.55 8.28 8.34 1al8A1 THR 104 HA 0.10 0.21 0.91 -0.75 4.39 4.85 1al8A1 THR 104 HB -0.10 -0.08 -0.06 -0.04 4.32 4.03 1al8A1 THR 104 HG23 -0.09 -0.03 -0.32 -0.04 1.22 0.73 1al8A1 LEU 105 H 0.19 0.78 0.33 -0.55 8.37 9.12 1al8A1 LEU 105 HA 0.06 0.05 0.80 -0.75 4.35 4.50 1al8A1 LEU 105 HB2 0.34 0.06 0.01 -0.04 1.64 2.02 1al8A1 LEU 105 HB3 0.32 0.01 0.18 -0.04 1.64 2.11 1al8A1 LEU 105 HG 0.13 0.20 -0.16 -0.04 1.64 1.77 1al8A1 LEU 105 HD13 0.09 -0.03 0.03 -0.04 0.93 0.98 1al8A1 LEU 105 HD23 0.06 0.01 -0.11 -0.04 0.89 0.81 1al8A1 SER 106 H -0.00 0.11 0.09 -0.55 8.46 8.12 1al8A1 SER 106 HA -0.26 0.10 0.36 -0.75 4.49 3.93 1al8A1 SER 106 HB2 -0.02 0.01 -0.34 -0.04 3.95 3.56 1al8A1 SER 106 HB3 0.08 -0.02 -0.19 -0.04 3.93 3.76 1al8A1 SER 107 H -0.40 0.13 0.13 -0.55 8.46 7.77 1al8A1 SER 107 HA -0.01 0.17 0.60 -0.75 4.49 4.50 1al8A1 SER 107 HB2 -0.45 -0.08 0.13 -0.04 3.95 3.51 1al8A1 SER 107 HB3 0.04 0.02 0.02 -0.04 3.93 3.96 1al8A1 TRP 108 H 0.17 0.03 -0.12 -0.55 7.97 7.51 1al8A1 TRP 108 HA 0.30 0.21 0.53 -0.75 4.62 4.90 1al8A1 TRP 108 HB2 0.18 -0.14 0.09 -0.04 3.23 3.32 1al8A1 TRP 108 HB3 0.15 0.08 0.15 -0.04 3.23 3.57 1al8A1 TRP 108 HD1 0.21 -0.03 -0.01 -0.04 7.22 7.35 1al8A1 TRP 108 HE1 -0.09 0.06 -0.03 -0.04 10.20 10.10 1al8A1 TRP 108 HE3 0.31 0.04 -0.22 -0.04 7.59 7.67 1al8A1 TRP 108 HZ2 -0.32 0.05 -0.03 -0.04 7.44 7.11 1al8A1 TRP 108 HZ3 0.07 0.02 -0.07 -0.04 7.13 7.11 1al8A1 TRP 108 HH2 0.18 0.06 -0.04 -0.04 7.19 7.35 1al8A1 ALA 109 H 0.29 0.42 -0.84 -0.55 8.40 7.72 1al8A1 ALA 109 HA 0.20 -0.13 0.77 -0.75 4.34 4.43 1al8A1 ALA 109 HB3 0.13 0.03 0.12 -0.04 1.41 1.65 1al8A1 THR 110 H 0.16 -0.02 0.24 -0.55 8.28 8.11 1al8A1 THR 110 HA 0.16 0.47 0.87 -0.75 4.39 5.14 1al8A1 THR 110 HB 0.15 0.12 0.24 -0.04 4.32 4.79 1al8A1 THR 110 HG23 0.14 0.05 -0.03 -0.04 1.22 1.34 1al8A1 SER 111 H 0.13 0.17 -0.35 -0.55 8.46 7.85 1al8A1 SER 111 HA 0.13 0.19 0.68 -0.75 4.49 4.72 1al8A1 SER 111 HB2 0.02 -0.05 0.00 -0.04 3.95 3.88 1al8A1 SER 111 HB3 -0.07 0.09 0.00 -0.04 3.93 3.91 1al8A1 SER 112 H 0.04 0.18 0.08 -0.55 8.46 8.21 1al8A1 SER 112 HA -0.01 0.15 0.49 -0.75 4.49 4.36 1al8A1 SER 112 HB2 -0.06 0.07 0.05 -0.04 3.95 3.98 1al8A1 SER 112 HB3 0.01 0.15 -0.07 -0.04 3.93 3.98 1al8A1 VAL 113 H -0.18 0.23 0.14 -0.55 8.24 7.89 1al8A1 VAL 113 HA -0.11 0.08 0.30 -0.75 4.13 3.65 1al8A1 VAL 113 HB -0.55 0.13 0.05 -0.04 2.12 1.70 1al8A1 VAL 113 HG13 -0.88 0.00 0.05 -0.04 0.97 0.11 1al8A1 VAL 113 HG23 -0.27 0.02 -0.04 -0.04 0.95 0.61 1al8A1 GLU 114 H -0.06 0.06 -0.22 -0.55 8.60 7.83 1al8A1 GLU 114 HA 0.03 0.21 0.39 -0.75 4.29 4.17 1al8A1 GLU 114 HB2 -0.00 0.06 -0.02 -0.04 2.09 2.09 1al8A1 GLU 114 HB3 -0.02 0.09 0.03 -0.04 1.99 2.06 1al8A1 GLU 114 HG2 -0.02 -0.13 -0.03 -0.04 2.34 2.12 1al8A1 GLU 114 HG3 -0.01 0.07 -0.03 -0.04 2.34 2.32 1al8A1 GLU 115 H -0.02 0.06 -0.33 -0.55 8.60 7.76 1al8A1 GLU 115 HA -0.01 0.13 0.46 -0.75 4.29 4.12 1al8A1 GLU 115 HB2 -0.07 -0.00 0.13 -0.04 2.09 2.11 1al8A1 GLU 115 HB3 -0.15 0.04 0.01 -0.04 1.99 1.85 1al8A1 GLU 115 HG2 0.11 0.11 0.04 -0.04 2.34 2.55 1al8A1 GLU 115 HG3 0.04 -0.05 0.04 -0.04 2.34 2.32 1al8A1 VAL 116 H -0.07 0.52 -0.16 -0.55 8.24 7.98 1al8A1 VAL 116 HA -0.26 -0.01 0.29 -0.75 4.13 3.40 1al8A1 VAL 116 HB 0.16 0.14 0.07 -0.04 2.12 2.46 1al8A1 VAL 116 HG13 0.03 0.01 -0.18 -0.04 0.97 0.79 1al8A1 VAL 116 HG23 -0.04 -0.04 -0.15 -0.04 0.95 0.69 1al8A1 ALA 117 H 0.06 0.53 -0.07 -0.55 8.40 8.37 1al8A1 ALA 117 HA -0.07 0.10 0.37 -0.75 4.34 3.98 1al8A1 ALA 117 HB3 0.06 -0.00 0.12 -0.04 1.41 1.55 1al8A1 SER 118 H -0.03 0.23 -0.67 -0.55 8.46 7.44 1al8A1 SER 118 HA -0.00 0.05 0.50 -0.75 4.49 4.28 1al8A1 SER 118 HB2 0.03 -0.10 0.10 -0.04 3.95 3.93 1al8A1 SER 118 HB3 0.01 0.17 0.18 -0.04 3.93 4.25 1al8A1 THR 119 H -0.06 0.38 -0.28 -0.55 8.28 7.77 1al8A1 THR 119 HA 0.04 -0.05 0.37 -0.75 4.39 3.99 1al8A1 THR 119 HB 0.01 -0.10 0.03 -0.04 4.32 4.22 1al8A1 THR 119 HG23 -0.07 -0.01 0.11 -0.04 1.22 1.21 1al8A1 GLY 120 H -0.04 0.34 -0.44 -0.55 8.43 7.75 1al8A1 GLY 120 HA2 -0.02 -0.01 0.19 -0.51 4.01 3.66 1al8A1 GLY 120 HA3 -0.02 0.13 0.75 -0.51 4.01 4.35 1al8A1 PRO 121 HA -0.07 0.10 0.62 -0.51 4.44 4.58 1al8A1 PRO 121 HB2 -0.04 0.01 0.00 -0.04 2.28 2.22 1al8A1 PRO 121 HB3 -0.04 0.01 0.09 -0.04 2.02 2.04 1al8A1 PRO 121 HG2 -0.02 0.01 0.09 -0.04 2.03 2.06 1al8A1 PRO 121 HG3 -0.03 0.03 0.07 -0.04 2.03 2.06 1al8A1 PRO 121 HD2 -0.03 0.10 0.21 -0.04 3.68 3.92 1al8A1 PRO 121 HD3 -0.02 0.10 0.24 -0.04 3.65 3.92 1al8A1 GLY 122 H -0.12 0.29 0.20 -0.55 8.43 8.25 1al8A1 GLY 122 HA2 -0.11 0.02 0.39 -0.51 4.01 3.80 1al8A1 GLY 122 HA3 -0.13 0.09 0.31 -0.51 4.01 3.77 1al8A1 ILE 123 H -0.19 0.22 0.10 -0.55 8.25 7.83 1al8A1 ILE 123 HA -0.34 0.16 0.79 -0.75 4.18 4.03 1al8A1 ILE 123 HB -0.29 -0.01 0.02 -0.04 1.89 1.56 1al8A1 ILE 123 HG12 -0.33 0.05 -0.02 -0.04 1.49 1.15 1al8A1 ILE 123 HG13 -0.17 -0.07 -0.06 -0.04 1.21 0.87 1al8A1 ILE 123 HG23 -0.63 -0.00 -0.11 -0.04 0.93 0.15 1al8A1 ILE 123 HD13 -0.02 0.01 -0.08 -0.04 0.88 0.75 1al8A1 ARG 124 H -0.39 0.30 0.28 -0.55 8.46 8.10 1al8A1 ARG 124 HA -0.32 0.12 0.96 -0.75 4.34 4.34 1al8A1 ARG 124 HB2 -1.04 0.02 -0.01 -0.04 1.90 0.84 1al8A1 ARG 124 HB3 -0.34 -0.00 0.05 -0.04 1.80 1.47 1al8A1 ARG 124 HG2 -0.23 -0.06 -0.12 -0.04 1.67 1.22 1al8A1 ARG 124 HG3 -0.33 -0.04 -0.89 -0.04 1.67 0.37 1al8A1 ARG 124 HD2 -0.58 0.09 -0.16 -0.04 3.22 2.53 1al8A1 ARG 124 HD3 -0.28 -0.13 -0.18 -0.04 3.22 2.60 1al8A1 PHE 125 H 0.05 0.56 0.34 -0.55 8.34 8.73 1al8A1 PHE 125 HA 0.10 0.12 0.89 -0.75 4.62 4.98 1al8A1 PHE 125 HB2 -0.01 -0.08 -0.09 -0.04 3.15 2.92 1al8A1 PHE 125 HB3 -0.02 0.02 -0.18 -0.04 3.06 2.84 1al8A1 PHE 125 HD2 -0.02 0.01 -0.25 -0.04 7.28 6.98 1al8A1 PHE 125 HE2 -0.08 0.04 -0.26 -0.04 7.38 7.03 1al8A1 PHE 125 HZ 0.08 0.06 -0.26 -0.04 7.32 7.16 1al8A1 PHE 126 H 0.30 0.77 0.33 -0.55 8.34 9.19 1al8A1 PHE 126 HA 0.03 0.13 1.09 -0.75 4.62 5.11 1al8A1 PHE 126 HB2 -0.33 0.02 -0.03 -0.04 3.15 2.77 1al8A1 PHE 126 HB3 -0.09 0.04 0.09 -0.04 3.06 3.06 1al8A1 PHE 126 HD2 -0.28 -0.03 -0.10 -0.04 7.28 6.83 1al8A1 PHE 126 HE2 -0.21 -0.04 -0.12 -0.04 7.38 6.96 1al8A1 PHE 126 HZ -0.26 -0.07 0.00 -0.04 7.32 6.96 1al8A1 GLN 127 H -0.62 0.82 0.22 -0.55 8.47 8.35 1al8A1 GLN 127 HA -0.44 0.16 0.90 -0.75 4.36 4.23 1al8A1 GLN 127 HB2 -0.35 -0.03 -0.11 -0.04 2.15 1.62 1al8A1 GLN 127 HB3 -0.49 -0.08 0.03 -0.04 2.02 1.44 1al8A1 GLN 127 HG2 -0.50 0.22 -0.04 -0.04 2.40 2.04 1al8A1 GLN 127 HG3 -0.43 -0.04 -0.10 -0.04 2.39 1.77 1al8A1 GLN 127 HE21 -2.57 -0.08 -0.29 -0.04 6.97 3.99 1al8A1 GLN 127 HE22 -0.97 0.20 -0.31 -0.04 7.69 6.57 1al8A1 LEU 128 H -0.40 0.69 0.32 -0.55 8.37 8.43 1al8A1 LEU 128 HA -0.43 0.11 0.79 -0.75 4.35 4.07 1al8A1 LEU 128 HB2 -0.15 0.04 -0.04 -0.04 1.64 1.45 1al8A1 LEU 128 HB3 -0.12 -0.06 -0.03 -0.04 1.64 1.40 1al8A1 LEU 128 HG 0.10 0.03 -0.11 -0.04 1.64 1.62 1al8A1 LEU 128 HD13 0.05 -0.01 -0.14 -0.04 0.93 0.79 1al8A1 LEU 128 HD23 0.05 0.01 -0.09 -0.04 0.89 0.82 1al8A1 TYR 129 H -0.15 0.26 0.18 -0.55 8.29 8.03 1al8A1 TYR 129 HA -0.14 0.16 0.81 -0.75 4.56 4.64 1al8A1 TYR 129 HB2 -0.47 -0.05 0.12 -0.04 3.06 2.63 1al8A1 TYR 129 HB3 -0.12 0.06 -0.05 -0.04 2.98 2.83 1al8A1 TYR 129 HD2 -1.00 0.01 0.05 -0.04 7.15 6.17 1al8A1 TYR 129 HE2 -0.51 -0.05 -0.04 -0.04 6.85 6.21 1al8A1 VAL 130 H 0.15 0.22 0.09 -0.55 8.24 8.15 1al8A1 VAL 130 HA 0.17 0.10 0.86 -0.75 4.13 4.51 1al8A1 VAL 130 HB 0.08 0.01 0.16 -0.04 2.12 2.33 1al8A1 VAL 130 HG13 0.08 -0.01 -0.12 -0.04 0.97 0.87 1al8A1 VAL 130 HG23 0.14 0.00 -0.08 -0.04 0.95 0.97 1al8A1 TYR 131 H 0.31 0.13 0.13 -0.55 8.29 8.31 1al8A1 TYR 131 HA 0.04 0.34 0.71 -0.75 4.56 4.90 1al8A1 TYR 131 HB2 0.12 -0.02 0.04 -0.04 3.06 3.16 1al8A1 TYR 131 HB3 0.05 -0.15 0.05 -0.04 2.98 2.88 1al8A1 TYR 131 HD2 0.11 -0.08 -0.27 -0.04 7.15 6.87 1al8A1 TYR 131 HE2 0.17 -0.02 -0.08 -0.04 6.85 6.88 1al8A1 LYS 132 H -0.01 0.50 0.20 -0.55 8.42 8.56 1al8A1 LYS 132 HA -0.03 0.04 0.34 -0.75 4.32 3.91 1al8A1 LYS 132 HB2 -0.05 -0.01 0.11 -0.04 1.87 1.88 1al8A1 LYS 132 HB3 -0.05 -0.02 0.05 -0.04 1.79 1.73 1al8A1 LYS 132 HG2 -0.06 -0.12 -0.05 -0.04 1.46 1.18 1al8A1 LYS 132 HG3 -0.09 0.21 -0.18 -0.04 1.46 1.36 1al8A1 LYS 132 HD2 -0.10 0.05 0.03 -0.04 1.69 1.63 1al8A1 LYS 132 HD3 -0.07 -0.06 -0.00 -0.04 1.68 1.51 1al8A1 LYS 132 HE2 -0.07 -0.16 -0.04 -0.04 2.99 2.68 1al8A1 LYS 132 HE3 -0.11 0.13 -0.32 -0.04 2.99 2.64 1al8A1 ASP 133 H 0.09 0.11 -0.15 -0.55 8.40 7.90 1al8A1 ASP 133 HA 0.01 0.13 0.60 -0.75 4.63 4.61 1al8A1 ASP 133 HB2 0.05 0.09 0.10 -0.04 2.71 2.91 1al8A1 ASP 133 HB3 0.13 -0.01 0.19 -0.04 2.70 2.97 1al8A1 ARG 134 H -0.06 0.35 0.24 -0.55 8.46 8.44 1al8A1 ARG 134 HA 0.01 0.08 0.35 -0.75 4.34 4.03 1al8A1 ARG 134 HB2 -0.13 -0.01 0.12 -0.04 1.90 1.83 1al8A1 ARG 134 HB3 -0.22 0.02 0.05 -0.04 1.80 1.61 1al8A1 ARG 134 HG2 -0.28 0.14 0.13 -0.04 1.67 1.62 1al8A1 ARG 134 HG3 -0.64 0.02 0.05 -0.04 1.67 1.06 1al8A1 ARG 134 HD2 -1.80 -0.01 0.03 -0.04 3.22 1.40 1al8A1 ARG 134 HD3 -0.31 0.00 -0.00 -0.04 3.22 2.87 1al8A1 ASN 135 H 0.05 0.07 -0.32 -0.55 8.53 7.79 1al8A1 ASN 135 HA 0.11 0.09 0.38 -0.75 4.76 4.59 1al8A1 ASN 135 HB2 0.06 0.04 0.08 -0.04 2.88 3.02 1al8A1 ASN 135 HB3 0.06 -0.06 0.06 -0.04 2.79 2.81 1al8A1 ASN 135 HD21 0.05 0.03 0.00 -0.04 7.03 7.07 1al8A1 ASN 135 HD22 0.06 -0.01 0.07 -0.04 7.74 7.82 1al8A1 VAL 136 H 0.10 0.30 -0.22 -0.55 8.24 7.87 1al8A1 VAL 136 HA 0.07 0.10 0.45 -0.75 4.13 4.00 1al8A1 VAL 136 HB 0.15 0.10 0.12 -0.04 2.12 2.45 1al8A1 VAL 136 HG13 0.10 0.00 -0.10 -0.04 0.97 0.93 1al8A1 VAL 136 HG23 0.15 0.01 0.02 -0.04 0.95 1.09 1al8A1 VAL 137 H 0.14 0.25 -0.17 -0.55 8.24 7.91 1al8A1 VAL 137 HA 0.08 0.03 0.38 -0.75 4.13 3.87 1al8A1 VAL 137 HB 0.44 0.15 0.19 -0.04 2.12 2.87 1al8A1 VAL 137 HG13 0.30 0.00 -0.07 -0.04 0.97 1.15 1al8A1 VAL 137 HG23 0.17 0.03 0.06 -0.04 0.95 1.17 1al8A1 ALA 138 H 0.22 0.59 -0.04 -0.55 8.40 8.63 1al8A1 ALA 138 HA 0.01 0.03 0.38 -0.75 4.34 4.01 1al8A1 ALA 138 HB3 0.14 0.03 0.10 -0.04 1.41 1.64 1al8A1 GLN 139 H 0.04 0.39 -0.26 -0.55 8.47 8.10 1al8A1 GLN 139 HA -0.03 0.01 0.39 -0.75 4.36 3.98 1al8A1 GLN 139 HB2 -0.01 0.13 0.20 -0.04 2.15 2.43 1al8A1 GLN 139 HB3 -0.03 -0.06 0.04 -0.04 2.02 1.93 1al8A1 GLN 139 HG2 0.01 -0.04 0.08 -0.04 2.40 2.40 1al8A1 GLN 139 HG3 0.03 0.27 0.16 -0.04 2.39 2.81 1al8A1 GLN 139 HE21 0.06 0.27 0.03 -0.04 6.97 7.29 1al8A1 GLN 139 HE22 0.06 0.06 -0.36 -0.04 7.69 7.41 1al8A1 LEU 140 H -0.06 0.53 -0.12 -0.55 8.37 8.18 1al8A1 LEU 140 HA -0.25 0.02 0.47 -0.75 4.35 3.84 1al8A1 LEU 140 HB2 -0.05 0.13 0.21 -0.04 1.64 1.89 1al8A1 LEU 140 HB3 -0.11 -0.08 0.00 -0.04 1.64 1.42 1al8A1 LEU 140 HG -0.20 0.13 0.05 -0.04 1.64 1.59 1al8A1 LEU 140 HD13 -0.16 -0.04 -0.01 -0.04 0.93 0.68 1al8A1 LEU 140 HD23 -0.55 -0.02 0.00 -0.04 0.89 0.29 1al8A1 VAL 141 H -0.07 0.61 -0.04 -0.55 8.24 8.19 1al8A1 VAL 141 HA -0.13 -0.01 0.42 -0.75 4.13 3.66 1al8A1 VAL 141 HB -0.09 0.10 0.13 -0.04 2.12 2.22 1al8A1 VAL 141 HG13 -0.10 0.01 -0.21 -0.04 0.97 0.63 1al8A1 VAL 141 HG23 -0.02 0.01 -0.03 -0.04 0.95 0.87 1al8A1 ARG 142 H -0.09 0.62 0.00 -0.55 8.46 8.43 1al8A1 ARG 142 HA -0.08 0.06 0.47 -0.75 4.34 4.04 1al8A1 ARG 142 HB2 -0.07 0.04 0.11 -0.04 1.90 1.94 1al8A1 ARG 142 HB3 -0.05 -0.03 0.09 -0.04 1.80 1.76 1al8A1 ARG 142 HG2 -0.06 0.46 0.19 -0.04 1.67 2.23 1al8A1 ARG 142 HG3 -0.04 -0.08 0.03 -0.04 1.67 1.54 1al8A1 ARG 142 HD2 -0.07 -0.06 0.08 -0.04 3.22 3.14 1al8A1 ARG 142 HD3 -0.08 0.04 0.08 -0.04 3.22 3.23 1al8A1 ARG 143 H -0.15 0.46 -0.23 -0.55 8.46 7.99 1al8A1 ARG 143 HA -0.12 0.00 0.40 -0.75 4.34 3.87 1al8A1 ARG 143 HB2 -0.16 0.22 0.21 -0.04 1.90 2.13 1al8A1 ARG 143 HB3 -0.29 0.14 0.18 -0.04 1.80 1.79 1al8A1 ARG 143 HG2 -0.22 -0.13 -0.02 -0.04 1.67 1.26 1al8A1 ARG 143 HG3 -0.12 -0.02 0.07 -0.04 1.67 1.56 1al8A1 ARG 143 HD2 -0.13 0.03 0.01 -0.04 3.22 3.08 1al8A1 ARG 143 HD3 -0.23 0.03 0.06 -0.04 3.22 3.05 1al8A1 ALA 144 H -0.34 0.42 -0.30 -0.55 8.40 7.63 1al8A1 ALA 144 HA -0.53 -0.05 0.46 -0.75 4.34 3.47 1al8A1 ALA 144 HB3 -0.65 0.03 0.07 -0.04 1.41 0.82 1al8A1 GLU 145 H -0.11 0.48 -0.08 -0.55 8.60 8.34 1al8A1 GLU 145 HA 0.02 0.14 0.43 -0.75 4.29 4.13 1al8A1 GLU 145 HB2 -0.04 0.09 0.19 -0.04 2.09 2.29 1al8A1 GLU 145 HB3 -0.01 -0.03 0.05 -0.04 1.99 1.96 1al8A1 GLU 145 HG2 -0.02 -0.04 0.04 -0.04 2.34 2.28 1al8A1 GLU 145 HG3 -0.07 0.33 0.12 -0.04 2.34 2.69 1al8A1 ARG 146 H -0.06 0.59 -0.09 -0.55 8.46 8.35 1al8A1 ARG 146 HA -0.01 0.02 0.40 -0.75 4.34 3.99 1al8A1 ARG 146 HB2 -0.04 0.03 0.12 -0.04 1.90 1.96 1al8A1 ARG 146 HB3 -0.05 0.07 0.14 -0.04 1.80 1.92 1al8A1 ARG 146 HG2 -0.02 0.01 -0.14 -0.04 1.67 1.48 1al8A1 ARG 146 HG3 -0.02 -0.02 0.04 -0.04 1.67 1.63 1al8A1 ARG 146 HD2 -0.03 -0.01 -0.01 -0.04 3.22 3.12 1al8A1 ARG 146 HD3 -0.04 -0.02 -0.02 -0.04 3.22 3.10 1al8A1 ALA 147 H -0.02 0.40 -0.27 -0.55 8.40 7.96 1al8A1 ALA 147 HA 0.04 0.04 0.37 -0.75 4.34 4.03 1al8A1 ALA 147 HB3 0.09 -0.02 -0.00 -0.04 1.41 1.44 1al8A1 GLY 148 H 0.07 0.41 -0.80 -0.55 8.43 7.56 1al8A1 GLY 148 HA2 0.02 0.05 0.28 -0.51 4.01 3.84 1al8A1 GLY 148 HA3 -0.02 0.06 0.53 -0.51 4.01 4.07 1al8A1 PHE 149 H 0.36 0.49 -0.01 -0.55 8.34 8.63 1al8A1 PHE 149 HA -0.01 0.09 0.59 -0.75 4.62 4.53 1al8A1 PHE 149 HB2 -0.04 0.03 -0.04 -0.04 3.15 3.07 1al8A1 PHE 149 HB3 0.07 -0.11 -0.08 -0.04 3.06 2.90 1al8A1 PHE 149 HD2 0.03 -0.01 -0.49 -0.04 7.28 6.78 1al8A1 PHE 149 HE2 -0.00 0.03 -0.06 -0.04 7.38 7.31 1al8A1 PHE 149 HZ -0.03 -0.07 -0.04 -0.04 7.32 7.14 1al8A1 LYS 150 H 0.05 0.53 0.39 -0.55 8.42 8.84 1al8A1 LYS 150 HA 0.08 0.19 0.73 -0.75 4.32 4.56 1al8A1 LYS 150 HB2 0.06 -0.04 0.05 -0.04 1.87 1.90 1al8A1 LYS 150 HB3 -0.10 0.00 0.13 -0.04 1.79 1.78 1al8A1 LYS 150 HG2 -0.32 0.01 0.21 -0.04 1.46 1.32 1al8A1 LYS 150 HG3 -1.06 -0.06 0.07 -0.04 1.46 0.37 1al8A1 LYS 150 HD2 0.05 -0.04 0.02 -0.04 1.69 1.68 1al8A1 LYS 150 HD3 -0.03 0.07 -0.32 -0.04 1.68 1.35 1al8A1 LYS 150 HE2 -0.17 0.14 0.09 -0.04 2.99 3.01 1al8A1 LYS 150 HE3 -0.13 -0.08 0.02 -0.04 2.99 2.76 1al8A1 ALA 151 H 0.18 0.17 0.10 -0.55 8.40 8.30 1al8A1 ALA 151 HA -0.06 0.17 0.47 -0.75 4.34 4.17 1al8A1 ALA 151 HB3 -0.69 0.03 -0.13 -0.04 1.41 0.57 1al8A1 ILE 152 H -0.10 0.87 0.24 -0.55 8.25 8.71 1al8A1 ILE 152 HA -0.00 0.26 0.96 -0.75 4.18 4.64 1al8A1 ILE 152 HB -0.05 0.03 0.07 -0.04 1.89 1.90 1al8A1 ILE 152 HG12 -0.00 0.01 -0.23 -0.04 1.49 1.22 1al8A1 ILE 152 HG13 -0.02 0.02 -0.12 -0.04 1.21 1.05 1al8A1 ILE 152 HG23 -0.04 -0.03 -0.23 -0.04 0.93 0.59 1al8A1 ILE 152 HD13 0.12 0.01 -0.14 -0.04 0.88 0.83 1al8A1 ALA 153 H -0.18 0.66 0.26 -0.55 8.40 8.60 1al8A1 ALA 153 HA -0.15 0.20 0.88 -0.75 4.34 4.51 1al8A1 ALA 153 HB3 -0.23 -0.03 -0.10 -0.04 1.41 1.02 1al8A1 LEU 154 H -0.10 0.76 0.24 -0.55 8.37 8.73 1al8A1 LEU 154 HA -0.15 0.16 0.86 -0.75 4.35 4.46 1al8A1 LEU 154 HB2 -0.06 0.03 0.01 -0.04 1.64 1.57 1al8A1 LEU 154 HB3 -0.07 0.01 0.16 -0.04 1.64 1.70 1al8A1 LEU 154 HG -0.09 0.00 -0.33 -0.04 1.64 1.19 1al8A1 LEU 154 HD13 -0.02 0.03 -0.06 -0.04 0.93 0.83 1al8A1 LEU 154 HD23 -0.06 -0.00 -0.12 -0.04 0.89 0.67 1al8A1 THR 155 H -0.23 0.49 0.25 -0.55 8.28 8.24 1al8A1 THR 155 HA -0.09 0.11 0.70 -0.75 4.39 4.35 1al8A1 THR 155 HB -0.22 0.03 0.13 -0.04 4.32 4.23 1al8A1 THR 155 HG23 0.18 -0.03 -0.13 -0.04 1.22 1.20 1al8A1 VAL 156 H -0.02 0.63 0.37 -0.55 8.24 8.67 1al8A1 VAL 156 HA -0.04 0.22 0.93 -0.75 4.13 4.49 1al8A1 VAL 156 HB -0.14 0.01 0.04 -0.04 2.12 1.99 1al8A1 VAL 156 HG13 -0.18 0.02 -0.28 -0.04 0.97 0.48 1al8A1 VAL 156 HG23 -0.08 0.04 -0.24 -0.04 0.95 0.63 1al8A1 ASP 157 H 0.06 0.07 0.10 -0.55 8.40 8.08 1al8A1 ASP 157 HA -0.00 0.27 0.76 -0.75 4.63 4.91 1al8A1 ASP 157 HB2 0.06 -0.03 0.07 -0.04 2.71 2.76 1al8A1 ASP 157 HB3 0.04 0.16 0.08 -0.04 2.70 2.95 1al8A1 THR 158 H 0.01 0.11 -0.56 -0.55 8.28 7.29 1al8A1 THR 158 HA -0.28 0.01 0.30 -0.75 4.39 3.66 1al8A1 THR 158 HB -0.05 0.03 -0.04 -0.04 4.32 4.23 1al8A1 THR 158 HG23 -0.13 0.03 -0.07 -0.04 1.22 1.02 1al8A1 PRO 159 HA -0.09 0.03 0.47 -0.51 4.44 4.34 1al8A1 PRO 159 HB2 -0.04 0.12 0.04 -0.04 2.28 2.36 1al8A1 PRO 159 HB3 -0.08 0.12 -0.03 -0.04 2.02 1.99 1al8A1 PRO 159 HG2 -0.06 -0.01 0.02 -0.04 2.03 1.93 1al8A1 PRO 159 HG3 -0.09 0.04 -0.01 -0.04 2.03 1.93 1al8A1 PRO 159 HD2 -0.63 -0.03 0.16 -0.04 3.68 3.14 1al8A1 PRO 159 HD3 -1.09 0.12 0.13 -0.04 3.65 2.77 1al8A1 ARG 160 H -0.03 0.14 0.22 -0.55 8.46 8.24 1al8A1 ARG 160 HA -0.04 0.16 0.79 -0.75 4.34 4.49 1al8A1 ARG 160 HB2 -0.03 0.06 0.08 -0.04 1.90 1.96 1al8A1 ARG 160 HB3 -0.02 0.00 0.08 -0.04 1.80 1.82 1al8A1 ARG 160 HG2 -0.03 -0.05 0.06 -0.04 1.67 1.61 1al8A1 ARG 160 HG3 -0.04 0.02 0.09 -0.04 1.67 1.70 1al8A1 ARG 160 HD2 -0.02 0.00 0.01 -0.04 3.22 3.17 1al8A1 ARG 160 HD3 -0.03 -0.02 0.01 -0.04 3.22 3.15 1al8A1 LEU 161 H -0.03 0.14 0.05 -0.55 8.37 7.98 1al8A1 LEU 161 HA -0.03 0.02 0.18 -0.75 4.35 3.77 1al8A1 LEU 161 HB2 -0.01 -0.04 -0.36 -0.04 1.64 1.19 1al8A1 LEU 161 HB3 -0.01 0.17 0.32 -0.04 1.64 2.09 1al8A1 LEU 161 HG -0.02 -0.01 0.06 -0.04 1.64 1.63 1al8A1 LEU 161 HD13 -0.02 -0.01 0.00 -0.04 0.93 0.86 1al8A1 LEU 161 HD23 -0.00 0.00 0.01 -0.04 0.89 0.86 1al8A1 ILE 168 HA 0.00 0.02 0.17 -0.75 4.18 3.62 1al8A1 ILE 168 HB -0.04 -0.12 0.15 -0.04 1.89 1.84 1al8A1 ILE 168 HG12 0.00 -0.02 0.09 -0.04 1.49 1.53 1al8A1 ILE 168 HG13 0.00 0.06 0.04 -0.04 1.21 1.27 1al8A1 ILE 168 HG23 -0.12 0.02 -0.13 -0.04 0.93 0.66 1al8A1 ILE 168 HD13 0.01 0.00 0.01 -0.04 0.88 0.87 1al8A1 LYS 169 H -0.04 0.19 -0.06 -0.55 8.42 7.96 1al8A1 LYS 169 HA -0.04 0.06 0.30 -0.75 4.32 3.89 1al8A1 LYS 169 HB2 -0.07 0.03 -0.12 -0.04 1.87 1.67 1al8A1 LYS 169 HB3 -0.04 -0.02 0.09 -0.04 1.79 1.78 1al8A1 LYS 169 HG2 -0.04 0.02 -0.08 -0.04 1.46 1.32 1al8A1 LYS 169 HG3 -0.08 0.01 -0.05 -0.04 1.46 1.30 1al8A1 LYS 169 HD2 -0.04 0.02 -0.00 -0.04 1.69 1.62 1al8A1 LYS 169 HD3 -0.03 0.01 -0.17 -0.04 1.68 1.45 1al8A1 LYS 169 HE2 -0.05 -0.02 -0.06 -0.04 2.99 2.82 1al8A1 LYS 169 HE3 -0.05 -0.02 -0.11 -0.04 2.99 2.76 1al8A1 ASN 170 H -0.01 0.13 -0.18 -0.55 8.53 7.93 1al8A1 ASN 170 HA -0.01 0.14 0.54 -0.75 4.76 4.67 1al8A1 ASN 170 HB2 -0.01 -0.04 0.08 -0.04 2.88 2.87 1al8A1 ASN 170 HB3 -0.00 0.03 -0.03 -0.04 2.79 2.75 1al8A1 ASN 170 HD21 -0.02 -0.02 -0.01 -0.04 7.03 6.94 1al8A1 ASN 170 HD22 -0.02 -0.05 -0.10 -0.04 7.74 7.53 1al8A1 ARG 171 H 0.04 0.43 -0.51 -0.55 8.46 7.87 1al8A1 ARG 171 HA 0.02 0.16 0.88 -0.75 4.34 4.64 1al8A1 ARG 171 HB2 0.05 0.06 0.03 -0.04 1.90 2.00 1al8A1 ARG 171 HB3 0.04 -0.06 0.10 -0.04 1.80 1.84 1al8A1 ARG 171 HG2 0.01 0.02 -0.07 -0.04 1.67 1.60 1al8A1 ARG 171 HG3 0.01 -0.05 -0.20 -0.04 1.67 1.39 1al8A1 ARG 171 HD2 0.02 0.04 -0.02 -0.04 3.22 3.22 1al8A1 ARG 171 HD3 0.02 -0.03 0.00 -0.04 3.22 3.17 1al8A1 PHE 172 H 0.12 0.27 -0.09 -0.55 8.34 8.09 1al8A1 PHE 172 HA -0.04 0.11 0.86 -0.75 4.62 4.80 1al8A1 PHE 172 HB2 -0.07 0.01 -0.09 -0.04 3.15 2.96 1al8A1 PHE 172 HB3 -0.09 -0.01 -0.05 -0.04 3.06 2.87 1al8A1 PHE 172 HD2 -0.07 -0.04 -0.18 -0.04 7.28 6.95 1al8A1 PHE 172 HE2 -0.05 -0.08 -0.05 -0.04 7.38 7.17 1al8A1 PHE 172 HZ -0.04 0.00 0.01 -0.04 7.32 7.26 1al8A1 VAL 173 H -0.88 0.24 0.14 -0.55 8.24 7.20 1al8A1 VAL 173 HA -0.15 0.13 0.79 -0.75 4.13 4.14 1al8A1 VAL 173 HB -0.18 0.04 0.04 -0.04 2.12 1.99 1al8A1 VAL 173 HG13 -0.12 0.01 -0.18 -0.04 0.97 0.64 1al8A1 VAL 173 HG23 -0.29 -0.01 0.00 -0.04 0.95 0.61 1al8A1 LEU 174 H -0.10 0.10 0.08 -0.55 8.37 7.90 1al8A1 LEU 174 HA -0.04 0.14 0.71 -0.75 4.35 4.40 1al8A1 LEU 174 HB2 -0.03 -0.08 0.11 -0.04 1.64 1.60 1al8A1 LEU 174 HB3 -0.00 0.18 -0.01 -0.04 1.64 1.76 1al8A1 LEU 174 HG 0.10 -0.03 -0.06 -0.04 1.64 1.61 1al8A1 LEU 174 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 1al8A1 LEU 174 HD23 0.17 0.00 -0.00 -0.04 0.89 1.02 1al8A1 PRO 175 HA -0.08 0.09 0.42 -0.51 4.44 4.36 1al8A1 PRO 175 HB2 0.02 -0.01 -0.02 -0.04 2.28 2.23 1al8A1 PRO 175 HB3 -0.00 0.05 0.12 -0.04 2.02 2.15 1al8A1 PRO 175 HG2 0.07 0.06 0.08 -0.04 2.03 2.20 1al8A1 PRO 175 HG3 0.01 0.07 0.10 -0.04 2.03 2.17 1al8A1 PRO 175 HD2 0.06 0.03 0.17 -0.04 3.68 3.91 1al8A1 PRO 175 HD3 0.07 0.14 0.26 -0.04 3.65 4.08 1al8A1 PRO 176 HA -0.31 0.05 0.53 -0.51 4.44 4.20 1al8A1 PRO 176 HB2 -1.21 0.02 0.01 -0.04 2.28 1.06 1al8A1 PRO 176 HB3 -0.41 0.04 0.12 -0.04 2.02 1.72 1al8A1 PRO 176 HG2 -0.08 0.03 0.10 -0.04 2.03 2.04 1al8A1 PRO 176 HG3 -0.14 0.04 0.09 -0.04 2.03 1.98 1al8A1 PRO 176 HD2 -0.06 0.09 0.23 -0.04 3.68 3.90 1al8A1 PRO 176 HD3 -0.12 0.15 0.20 -0.04 3.65 3.84 1al8A1 PHE 177 H -0.35 0.14 0.11 -0.55 8.34 7.69 1al8A1 PHE 177 HA 0.02 -0.01 0.28 -0.75 4.62 4.15 1al8A1 PHE 177 HB2 0.02 0.25 0.12 -0.04 3.15 3.50 1al8A1 PHE 177 HB3 0.02 -0.04 0.12 -0.04 3.06 3.12 1al8A1 PHE 177 HD2 0.01 0.06 -0.08 -0.04 7.28 7.23 1al8A1 PHE 177 HE2 -0.00 0.01 -0.03 -0.04 7.38 7.32 1al8A1 PHE 177 HZ -0.00 0.00 -0.02 -0.04 7.32 7.26 1al8A1 LEU 178 H 0.04 0.29 -0.65 -0.55 8.37 7.51 1al8A1 LEU 178 HA 0.12 0.04 0.48 -0.75 4.35 4.24 1al8A1 LEU 178 HB2 0.05 0.09 0.06 -0.04 1.64 1.79 1al8A1 LEU 178 HB3 0.08 -0.08 -0.06 -0.04 1.64 1.54 1al8A1 LEU 178 HG 0.06 0.09 -0.18 -0.04 1.64 1.57 1al8A1 LEU 178 HD13 0.09 -0.01 -0.10 -0.04 0.93 0.87 1al8A1 LEU 178 HD23 0.11 -0.01 -0.13 -0.04 0.89 0.81 1al8A1 THR 179 H 0.12 0.24 0.27 -0.55 8.28 8.35 1al8A1 THR 179 HA 0.07 0.21 0.78 -0.75 4.39 4.70 1al8A1 THR 179 HB 0.10 -0.05 -0.02 -0.04 4.32 4.30 1al8A1 THR 179 HG23 0.09 0.05 -0.35 -0.04 1.22 0.96 1al8A1 LEU 180 H 0.12 0.21 0.00 -0.55 8.37 8.15 1al8A1 LEU 180 HA 0.25 0.28 0.59 -0.75 4.35 4.71 1al8A1 LEU 180 HB2 0.22 0.00 0.20 -0.04 1.64 2.02 1al8A1 LEU 180 HB3 0.48 0.02 0.12 -0.04 1.64 2.23 1al8A1 LEU 180 HG 0.03 -0.03 -0.04 -0.04 1.64 1.55 1al8A1 LEU 180 HD13 -0.24 0.03 0.01 -0.04 0.93 0.69 1al8A1 LEU 180 HD23 0.13 -0.01 -0.13 -0.04 0.89 0.84 1al8A1 LYS 181 H 0.17 0.44 -0.01 -0.55 8.42 8.47 1al8A1 LYS 181 HA 0.13 0.08 0.28 -0.75 4.32 4.05 1al8A1 LYS 181 HB2 0.11 -0.08 -0.39 -0.04 1.87 1.47 1al8A1 LYS 181 HB3 0.08 -0.06 -0.09 -0.04 1.79 1.68 1al8A1 LYS 181 HG2 0.13 0.13 -0.09 -0.04 1.46 1.58 1al8A1 LYS 181 HG3 0.12 0.08 -0.15 -0.04 1.46 1.48 1al8A1 LYS 181 HD2 0.08 -0.04 0.01 -0.04 1.69 1.71 1al8A1 LYS 181 HD3 0.10 -0.03 -0.04 -0.04 1.68 1.67 1al8A1 LYS 181 HE2 0.11 0.03 0.05 -0.04 2.99 3.14 1al8A1 LYS 181 HE3 0.08 0.00 0.02 -0.04 2.99 3.05 1al8A1 ASN 182 H 0.15 0.22 -0.29 -0.55 8.53 8.06 1al8A1 ASN 182 HA -0.10 -0.01 0.46 -0.75 4.76 4.36 1al8A1 ASN 182 HB2 -0.09 0.16 0.13 -0.04 2.88 3.04 1al8A1 ASN 182 HB3 -0.36 0.02 0.12 -0.04 2.79 2.53 1al8A1 ASN 182 HD21 0.15 0.04 0.09 -0.04 7.03 7.27 1al8A1 ASN 182 HD22 0.17 0.17 0.19 -0.04 7.74 8.24 1al8A1 PHE 183 H 0.31 0.43 -0.39 -0.55 8.34 8.14 1al8A1 PHE 183 HA 0.05 0.15 0.77 -0.75 4.62 4.83 1al8A1 PHE 183 HB2 0.12 0.10 0.07 -0.04 3.15 3.40 1al8A1 PHE 183 HB3 0.12 -0.02 0.13 -0.04 3.06 3.24 1al8A1 PHE 183 HD2 0.12 0.00 -0.02 -0.04 7.28 7.34 1al8A1 PHE 183 HE2 -0.05 0.06 -0.07 -0.04 7.38 7.28 1al8A1 PHE 183 HZ 0.07 -0.06 -0.07 -0.04 7.32 7.22 1al8A1 GLU 184 H 0.10 0.45 -0.31 -0.55 8.60 8.28 1al8A1 GLU 184 HA 0.10 0.08 0.65 -0.75 4.29 4.37 1al8A1 GLU 184 HB2 0.06 0.06 0.19 -0.04 2.09 2.35 1al8A1 GLU 184 HB3 0.07 -0.02 0.03 -0.04 1.99 2.03 1al8A1 GLU 184 HG2 0.14 0.00 0.01 -0.04 2.34 2.45 1al8A1 GLU 184 HG3 0.10 -0.06 -0.03 -0.04 2.34 2.31 1al8A1 GLY 185 H 0.06 0.23 0.06 -0.55 8.43 8.23 1al8A1 GLY 185 HA2 0.03 -0.02 0.32 -0.51 4.01 3.82 1al8A1 GLY 185 HA3 0.01 0.20 0.81 -0.51 4.01 4.52 1al8A1 ILE 186 H 0.02 0.16 -0.50 -0.55 8.25 7.38 1al8A1 ILE 186 HA 0.02 0.06 0.50 -0.75 4.18 4.00 1al8A1 ILE 186 HB 0.02 -0.01 0.01 -0.04 1.89 1.86 1al8A1 ILE 186 HG12 0.03 -0.02 -0.13 -0.04 1.49 1.32 1al8A1 ILE 186 HG13 0.12 -0.02 -0.20 -0.04 1.21 1.07 1al8A1 ILE 186 HG23 -0.06 0.02 -0.08 -0.04 0.93 0.76 1al8A1 ILE 186 HD13 -0.09 -0.00 0.00 -0.04 0.88 0.75 1al8A1 ASP 187 H 0.05 0.12 0.13 -0.55 8.40 8.15 1al8A1 ASP 187 HA 0.08 0.14 0.75 -0.75 4.63 4.84 1al8A1 ASP 187 HB2 0.04 0.07 0.08 -0.04 2.71 2.86 1al8A1 ASP 187 HB3 0.05 -0.03 0.12 -0.04 2.70 2.80 1al8A1 LEU 188 H 0.12 0.28 0.07 -0.55 8.37 8.29 1al8A1 LEU 188 HA 0.15 0.16 0.64 -0.75 4.35 4.56 1al8A1 LEU 188 HB2 0.26 0.04 0.08 -0.04 1.64 1.98 1al8A1 LEU 188 HB3 0.30 -0.02 0.05 -0.04 1.64 1.93 1al8A1 LEU 188 HG 0.26 -0.03 -0.13 -0.04 1.64 1.70 1al8A1 LEU 188 HD13 0.25 -0.01 -0.17 -0.04 0.93 0.96 1al8A1 LEU 188 HD23 0.35 -0.01 -0.01 -0.04 0.89 1.17 1al8A1 GLY 198 HA2 -0.04 0.00 0.20 -0.51 4.01 3.67 1al8A1 GLY 198 HA3 -0.04 -0.03 0.19 -0.51 4.01 3.62 1al8A1 LEU 199 H -0.03 0.15 0.10 -0.55 8.37 8.04 1al8A1 LEU 199 HA -0.03 0.15 0.49 -0.75 4.35 4.21 1al8A1 LEU 199 HB2 -0.01 -0.00 0.11 -0.04 1.64 1.70 1al8A1 LEU 199 HB3 -0.02 0.02 0.03 -0.04 1.64 1.62 1al8A1 LEU 199 HG -0.05 0.01 0.12 -0.04 1.64 1.69 1al8A1 LEU 199 HD13 0.03 0.02 0.04 -0.04 0.93 0.98 1al8A1 LEU 199 HD23 0.06 -0.01 0.04 -0.04 0.89 0.94 1al8A1 SER 200 H -0.05 0.01 -0.47 -0.55 8.46 7.41 1al8A1 SER 200 HA -0.11 0.02 0.36 -0.75 4.49 4.01 1al8A1 SER 200 HB2 -0.06 -0.01 0.00 -0.04 3.95 3.84 1al8A1 SER 200 HB3 -0.07 0.03 0.01 -0.04 3.93 3.87 1al8A1 SER 201 H -0.05 0.20 -0.19 -0.55 8.46 7.88 1al8A1 SER 201 HA -0.07 0.07 0.53 -0.75 4.49 4.27 1al8A1 SER 201 HB2 -0.01 0.16 0.04 -0.04 3.95 4.10 1al8A1 SER 201 HB3 -0.01 -0.18 0.16 -0.04 3.93 3.87 1al8A1 TYR 202 H 0.04 0.14 0.05 -0.55 8.29 7.97 1al8A1 TYR 202 HA -0.07 0.03 0.34 -0.75 4.56 4.10 1al8A1 TYR 202 HB2 -0.06 0.03 -0.33 -0.04 3.06 2.66 1al8A1 TYR 202 HB3 -0.08 0.13 0.34 -0.04 2.98 3.33 1al8A1 TYR 202 HD2 -0.02 -0.01 -0.01 -0.04 7.15 7.07 1al8A1 TYR 202 HE2 0.02 0.00 -0.01 -0.04 6.85 6.83 1al8A1 VAL 203 H -0.03 0.79 -0.02 -0.55 8.24 8.43 1al8A1 VAL 203 HA -0.26 -0.01 0.26 -0.75 4.13 3.37 1al8A1 VAL 203 HB -0.44 -0.08 0.04 -0.04 2.12 1.60 1al8A1 VAL 203 HG13 -0.17 0.01 0.08 -0.04 0.97 0.85 1al8A1 VAL 203 HG23 -0.38 0.08 -0.10 -0.04 0.95 0.50 1al8A1 ALA 204 H -0.17 0.00 -0.82 -0.55 8.40 6.87 1al8A1 ALA 204 HA -0.19 0.10 0.36 -0.75 4.34 3.86 1al8A1 ALA 204 HB3 -0.12 -0.00 0.05 -0.04 1.41 1.30 1al8A1 GLY 205 H -0.14 0.10 -0.05 -0.55 8.43 7.79 1al8A1 GLY 205 HA2 -0.13 0.11 0.50 -0.51 4.01 3.98 1al8A1 GLY 205 HA3 -0.12 -0.00 0.37 -0.51 4.01 3.75 1al8A1 GLN 206 H -0.31 0.46 -0.97 -0.55 8.47 7.11 1al8A1 GLN 206 HA -0.34 0.11 0.85 -0.75 4.36 4.22 1al8A1 GLN 206 HB2 -0.71 0.21 -0.02 -0.04 2.15 1.59 1al8A1 GLN 206 HB3 -1.84 -0.12 -0.04 -0.04 2.02 -0.01 1al8A1 GLN 206 HG2 -0.54 0.24 -0.19 -0.04 2.40 1.86 1al8A1 GLN 206 HG3 -0.39 -0.04 -0.11 -0.04 2.39 1.81 1al8A1 GLN 206 HE21 -0.18 -0.09 0.06 -0.04 6.97 6.72 1al8A1 GLN 206 HE22 -0.31 0.18 -0.04 -0.04 7.69 7.48 1al8A1 ILE 207 H -0.24 0.29 0.10 -0.55 8.25 7.86 1al8A1 ILE 207 HA -0.06 0.10 0.48 -0.75 4.18 3.94 1al8A1 ILE 207 HB -0.09 0.01 0.11 -0.04 1.89 1.88 1al8A1 ILE 207 HG12 -0.03 0.12 0.14 -0.04 1.49 1.67 1al8A1 ILE 207 HG13 -0.05 0.02 0.04 -0.04 1.21 1.18 1al8A1 ILE 207 HG23 -0.04 -0.00 -0.15 -0.04 0.93 0.69 1al8A1 ILE 207 HD13 -0.02 -0.02 -0.08 -0.04 0.88 0.71 1al8A1 ASP 208 H 0.01 0.68 0.31 -0.55 8.40 8.85 1al8A1 ASP 208 HA -0.05 0.08 0.61 -0.75 4.63 4.52 1al8A1 ASP 208 HB2 -0.00 0.02 -0.42 -0.04 2.71 2.27 1al8A1 ASP 208 HB3 -0.01 0.00 0.04 -0.04 2.70 2.69 1al8A1 ARG 209 H -0.05 0.25 0.14 -0.55 8.46 8.25 1al8A1 ARG 209 HA -0.04 0.18 0.54 -0.75 4.34 4.26 1al8A1 ARG 209 HB2 -0.04 -0.01 0.06 -0.04 1.90 1.87 1al8A1 ARG 209 HB3 -0.04 0.02 0.16 -0.04 1.80 1.90 1al8A1 ARG 209 HG2 -0.05 0.10 -0.05 -0.04 1.67 1.63 1al8A1 ARG 209 HG3 -0.05 -0.01 0.01 -0.04 1.67 1.58 1al8A1 ARG 209 HD2 -0.04 0.01 -0.03 -0.04 3.22 3.12 1al8A1 ARG 209 HD3 -0.04 0.01 -0.19 -0.04 3.22 2.96 1al8A1 SER 210 H -0.05 0.04 -0.46 -0.55 8.46 7.45 1al8A1 SER 210 HA -0.04 0.21 0.74 -0.75 4.49 4.65 1al8A1 SER 210 HB2 -0.04 0.02 0.09 -0.04 3.95 3.98 1al8A1 SER 210 HB3 -0.04 -0.02 -0.00 -0.04 3.93 3.82 1al8A1 LEU 211 H -0.05 0.21 -0.32 -0.55 8.37 7.66 1al8A1 LEU 211 HA -0.06 -0.06 0.39 -0.75 4.35 3.87 1al8A1 LEU 211 HB2 -0.06 0.21 0.16 -0.04 1.64 1.92 1al8A1 LEU 211 HB3 -0.11 -0.01 -0.08 -0.04 1.64 1.40 1al8A1 LEU 211 HG -0.01 0.04 0.08 -0.04 1.64 1.70 1al8A1 LEU 211 HD13 -0.06 -0.01 -0.03 -0.04 0.93 0.79 1al8A1 LEU 211 HD23 -0.02 -0.01 0.00 -0.04 0.89 0.82 1al8A1 SER 212 H -0.08 0.11 0.26 -0.55 8.46 8.20 1al8A1 SER 212 HA -0.23 0.24 0.71 -0.75 4.49 4.45 1al8A1 SER 212 HB2 0.02 -0.10 0.18 -0.04 3.95 4.01 1al8A1 SER 212 HB3 -0.03 0.23 -0.11 -0.04 3.93 3.97 1al8A1 TRP 213 H -0.02 0.24 0.15 -0.55 7.97 7.79 1al8A1 TRP 213 HA -0.17 0.10 0.41 -0.75 4.62 4.21 1al8A1 TRP 213 HB2 -0.31 0.00 0.12 -0.04 3.23 3.00 1al8A1 TRP 213 HB3 -1.19 0.12 0.07 -0.04 3.23 2.18 1al8A1 TRP 213 HD1 -0.07 0.00 0.06 -0.04 7.22 7.18 1al8A1 TRP 213 HE1 -0.02 -0.01 -0.01 -0.04 10.20 10.13 1al8A1 TRP 213 HE3 -0.21 0.01 0.00 -0.04 7.59 7.35 1al8A1 TRP 213 HZ2 0.01 -0.08 -0.02 -0.04 7.44 7.31 1al8A1 TRP 213 HZ3 0.02 0.04 -0.08 -0.04 7.13 7.07 1al8A1 TRP 213 HH2 0.02 0.02 -0.08 -0.04 7.19 7.10 1al8A1 LYS 214 H 0.10 0.10 -0.27 -0.55 8.42 7.79 1al8A1 LYS 214 HA 0.16 0.15 0.42 -0.75 4.32 4.29 1al8A1 LYS 214 HB2 0.10 0.06 0.08 -0.04 1.87 2.07 1al8A1 LYS 214 HB3 0.10 0.02 0.09 -0.04 1.79 1.96 1al8A1 LYS 214 HG2 0.04 -0.11 -0.01 -0.04 1.46 1.33 1al8A1 LYS 214 HG3 0.03 0.04 -0.20 -0.04 1.46 1.29 1al8A1 LYS 214 HD2 0.03 0.03 -0.02 -0.04 1.69 1.68 1al8A1 LYS 214 HD3 0.04 0.01 0.00 -0.04 1.68 1.69 1al8A1 LYS 214 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 1al8A1 LYS 214 HE3 -0.01 0.04 -0.01 -0.04 2.99 2.96 1al8A1 ASP 215 H 0.05 0.44 -0.31 -0.55 8.40 8.03 1al8A1 ASP 215 HA 0.22 0.07 0.49 -0.75 4.63 4.66 1al8A1 ASP 215 HB2 0.01 0.22 0.17 -0.04 2.71 3.06 1al8A1 ASP 215 HB3 0.12 0.00 0.08 -0.04 2.70 2.86 1al8A1 VAL 216 H 0.10 0.30 -0.27 -0.55 8.24 7.82 1al8A1 VAL 216 HA 0.09 0.04 0.47 -0.75 4.13 3.97 1al8A1 VAL 216 HB 0.22 0.21 0.16 -0.04 2.12 2.67 1al8A1 VAL 216 HG13 0.18 0.02 -0.09 -0.04 0.97 1.04 1al8A1 VAL 216 HG23 -0.06 -0.03 -0.04 -0.04 0.95 0.78 1al8A1 ALA 217 H 0.19 0.25 -0.17 -0.55 8.40 8.12 1al8A1 ALA 217 HA 0.14 0.17 0.41 -0.75 4.34 4.30 1al8A1 ALA 217 HB3 0.19 0.04 0.11 -0.04 1.41 1.71 1al8A1 TRP 218 H 0.33 0.31 -0.17 -0.55 7.97 7.89 1al8A1 TRP 218 HA 0.03 0.07 0.47 -0.75 4.62 4.43 1al8A1 TRP 218 HB2 0.03 -0.00 0.09 -0.04 3.23 3.30 1al8A1 TRP 218 HB3 0.02 0.02 0.15 -0.04 3.23 3.38 1al8A1 TRP 218 HD1 0.02 0.02 0.01 -0.04 7.22 7.22 1al8A1 TRP 218 HE1 0.01 -0.01 -0.04 -0.04 10.20 10.13 1al8A1 TRP 218 HE3 0.01 0.19 0.02 -0.04 7.59 7.77 1al8A1 TRP 218 HZ2 0.01 -0.01 -0.03 -0.04 7.44 7.36 1al8A1 TRP 218 HZ3 0.01 -0.03 -0.03 -0.04 7.13 7.04 1al8A1 TRP 218 HH2 0.01 -0.06 -0.00 -0.04 7.19 7.10 1al8A1 LEU 219 H 0.15 0.43 -0.26 -0.55 8.37 8.14 1al8A1 LEU 219 HA -0.89 -0.05 0.38 -0.75 4.35 3.04 1al8A1 LEU 219 HB2 0.03 0.13 0.22 -0.04 1.64 1.98 1al8A1 LEU 219 HB3 -0.10 0.06 -0.07 -0.04 1.64 1.50 1al8A1 LEU 219 HG 0.13 -0.02 0.02 -0.04 1.64 1.73 1al8A1 LEU 219 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.81 1al8A1 LEU 219 HD23 -0.26 -0.02 -0.02 -0.04 0.89 0.55 1al8A1 GLN 220 H -0.06 0.36 -0.38 -0.55 8.47 7.84 1al8A1 GLN 220 HA -0.09 0.14 0.43 -0.75 4.36 4.08 1al8A1 GLN 220 HB2 -0.00 0.11 0.11 -0.04 2.15 2.34 1al8A1 GLN 220 HB3 -0.02 -0.02 0.13 -0.04 2.02 2.07 1al8A1 GLN 220 HG2 -0.00 -0.03 0.03 -0.04 2.40 2.35 1al8A1 GLN 220 HG3 0.02 0.15 0.09 -0.04 2.39 2.61 1al8A1 GLN 220 HE21 0.05 0.02 0.11 -0.04 6.97 7.11 1al8A1 GLN 220 HE22 0.02 -0.05 0.06 -0.04 7.69 7.68 1al8A1 THR 221 H -0.24 0.39 -0.49 -0.55 8.28 7.39 1al8A1 THR 221 HA -0.08 0.14 0.69 -0.75 4.39 4.39 1al8A1 THR 221 HB -0.05 -0.08 0.11 -0.04 4.32 4.26 1al8A1 THR 221 HG23 0.01 0.04 0.03 -0.04 1.22 1.25 1al8A1 ILE 222 H -0.40 0.37 -0.12 -0.55 8.25 7.54 1al8A1 ILE 222 HA -0.16 0.16 0.90 -0.75 4.18 4.32 1al8A1 ILE 222 HB -0.21 -0.08 0.14 -0.04 1.89 1.70 1al8A1 ILE 222 HG12 -0.60 0.24 0.12 -0.04 1.49 1.21 1al8A1 ILE 222 HG13 -0.27 -0.01 -0.30 -0.04 1.21 0.59 1al8A1 ILE 222 HG23 -0.61 0.03 -0.04 -0.04 0.93 0.26 1al8A1 ILE 222 HD13 -0.46 -0.05 -0.03 -0.04 0.88 0.29 1al8A1 THR 223 H -0.17 0.40 -0.11 -0.55 8.28 7.85 1al8A1 THR 223 HA -0.08 0.11 0.65 -0.75 4.39 4.32 1al8A1 THR 223 HB -0.11 0.01 -0.18 -0.04 4.32 4.00 1al8A1 THR 223 HG23 -0.11 0.07 -0.14 -0.04 1.22 1.00 1al8A1 SER 224 H -0.03 0.10 0.11 -0.55 8.46 8.09 1al8A1 SER 224 HA -0.03 0.26 0.77 -0.75 4.49 4.74 1al8A1 SER 224 HB2 -0.00 0.01 0.10 -0.04 3.95 4.02 1al8A1 SER 224 HB3 -0.02 0.02 0.02 -0.04 3.93 3.91 1al8A1 LEU 225 H -0.02 -0.09 -0.12 -0.55 8.37 7.59 1al8A1 LEU 225 HA 0.03 0.18 0.47 -0.75 4.35 4.27 1al8A1 LEU 225 HB2 -0.01 -0.09 -0.08 -0.04 1.64 1.42 1al8A1 LEU 225 HB3 0.01 0.03 -0.16 -0.04 1.64 1.47 1al8A1 LEU 225 HG -0.00 -0.14 0.00 -0.04 1.64 1.46 1al8A1 LEU 225 HD13 0.04 -0.03 -0.21 -0.04 0.93 0.69 1al8A1 LEU 225 HD23 0.05 0.03 -0.05 -0.04 0.89 0.88 1al8A1 PRO 226 HA -0.00 0.09 0.44 -0.51 4.44 4.46 1al8A1 PRO 226 HB2 -0.07 -0.11 0.07 -0.04 2.28 2.13 1al8A1 PRO 226 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 1al8A1 PRO 226 HG2 0.09 0.08 0.17 -0.04 2.03 2.33 1al8A1 PRO 226 HG3 0.04 0.07 0.15 -0.04 2.03 2.25 1al8A1 PRO 226 HD2 0.04 0.36 0.39 -0.04 3.68 4.43 1al8A1 PRO 226 HD3 0.05 0.16 0.31 -0.04 3.65 4.14 1al8A1 ILE 227 H -0.00 0.21 0.25 -0.55 8.25 8.16 1al8A1 ILE 227 HA -0.05 0.23 1.00 -0.75 4.18 4.60 1al8A1 ILE 227 HB 0.02 -0.02 0.18 -0.04 1.89 2.02 1al8A1 ILE 227 HG12 -0.01 0.13 -0.00 -0.04 1.49 1.56 1al8A1 ILE 227 HG13 -0.01 0.02 -0.04 -0.04 1.21 1.14 1al8A1 ILE 227 HG23 -0.01 -0.03 -0.12 -0.04 0.93 0.73 1al8A1 ILE 227 HD13 -0.05 -0.01 -0.19 -0.04 0.88 0.59 1al8A1 LEU 228 H -0.08 0.83 0.37 -0.55 8.37 8.94 1al8A1 LEU 228 HA 0.05 0.21 0.85 -0.75 4.35 4.70 1al8A1 LEU 228 HB2 -0.10 -0.12 -0.05 -0.04 1.64 1.33 1al8A1 LEU 228 HB3 0.06 -0.03 -0.31 -0.04 1.64 1.32 1al8A1 LEU 228 HG -0.23 0.08 -0.30 -0.04 1.64 1.15 1al8A1 LEU 228 HD13 -0.19 -0.01 -0.31 -0.04 0.93 0.38 1al8A1 LEU 228 HD23 0.09 -0.00 -0.41 -0.04 0.89 0.53 1al8A1 VAL 229 H 0.08 0.64 0.26 -0.55 8.24 8.67 1al8A1 VAL 229 HA -0.02 0.18 0.86 -0.75 4.13 4.39 1al8A1 VAL 229 HB 0.09 0.06 0.02 -0.04 2.12 2.25 1al8A1 VAL 229 HG13 0.16 0.04 0.16 -0.04 0.97 1.29 1al8A1 VAL 229 HG23 -0.04 -0.02 -0.15 -0.04 0.95 0.70 1al8A1 LYS 230 H -0.06 0.84 0.21 -0.55 8.42 8.86 1al8A1 LYS 230 HA -0.01 0.11 0.90 -0.75 4.32 4.56 1al8A1 LYS 230 HB2 -0.13 0.02 -0.22 -0.04 1.87 1.50 1al8A1 LYS 230 HB3 -0.12 0.05 -0.15 -0.04 1.79 1.52 1al8A1 LYS 230 HG2 -0.09 -0.10 -0.24 -0.04 1.46 0.99 1al8A1 LYS 230 HG3 -0.11 -0.01 -0.15 -0.04 1.46 1.15 1al8A1 LYS 230 HD2 -0.29 0.04 -0.19 -0.04 1.69 1.22 1al8A1 LYS 230 HD3 -0.25 0.01 -0.18 -0.04 1.68 1.23 1al8A1 LYS 230 HE2 -0.23 -0.06 -0.15 -0.04 2.99 2.51 1al8A1 LYS 230 HE3 -0.31 0.04 -0.10 -0.04 2.99 2.58 1al8A1 GLY 231 H 0.03 0.50 0.33 -0.55 8.43 8.75 1al8A1 GLY 231 HA2 0.04 -0.03 0.25 -0.51 4.01 3.76 1al8A1 GLY 231 HA3 0.02 0.05 0.95 -0.51 4.01 4.53 1al8A1 VAL 232 H 0.05 0.25 0.29 -0.55 8.24 8.28 1al8A1 VAL 232 HA 0.07 0.12 0.74 -0.75 4.13 4.30 1al8A1 VAL 232 HB 0.08 0.03 0.04 -0.04 2.12 2.24 1al8A1 VAL 232 HG13 0.09 -0.02 -0.16 -0.04 0.97 0.84 1al8A1 VAL 232 HG23 0.12 0.02 -0.16 -0.04 0.95 0.89 1al8A1 ILE 233 H 0.06 0.07 0.20 -0.55 8.25 8.03 1al8A1 ILE 233 HA 0.04 0.21 0.75 -0.75 4.18 4.43 1al8A1 ILE 233 HB 0.03 -0.01 0.10 -0.04 1.89 1.98 1al8A1 ILE 233 HG12 0.04 0.02 -0.05 -0.04 1.49 1.46 1al8A1 ILE 233 HG13 0.04 0.01 -0.08 -0.04 1.21 1.14 1al8A1 ILE 233 HG23 0.04 0.02 -0.13 -0.04 0.93 0.82 1al8A1 ILE 233 HD13 0.04 -0.00 -0.10 -0.04 0.88 0.77 1al8A1 THR 234 H 0.05 0.02 0.17 -0.55 8.28 7.97 1al8A1 THR 234 HA 0.01 0.33 0.98 -0.75 4.39 4.96 1al8A1 THR 234 HB 0.02 -0.07 0.14 -0.04 4.32 4.37 1al8A1 THR 234 HG23 0.02 0.04 -0.06 -0.04 1.22 1.19 1al8A1 ALA 235 H 0.00 0.24 0.12 -0.55 8.40 8.22 1al8A1 ALA 235 HA 0.01 0.15 0.45 -0.75 4.34 4.20 1al8A1 ALA 235 HB3 -0.01 0.05 0.07 -0.04 1.41 1.48 1al8A1 GLU 236 H 0.02 0.05 -0.12 -0.55 8.60 8.01 1al8A1 GLU 236 HA -0.00 0.16 0.38 -0.75 4.29 4.08 1al8A1 GLU 236 HB2 0.04 -0.08 0.07 -0.04 2.09 2.07 1al8A1 GLU 236 HB3 0.03 0.08 -0.04 -0.04 1.99 2.01 1al8A1 GLU 236 HG2 0.01 0.07 0.02 -0.04 2.34 2.40 1al8A1 GLU 236 HG3 0.00 0.05 0.03 -0.04 2.34 2.38 1al8A1 ASP 237 H 0.08 0.05 -0.19 -0.55 8.40 7.79 1al8A1 ASP 237 HA 0.16 0.13 0.57 -0.75 4.63 4.74 1al8A1 ASP 237 HB2 0.16 -0.08 0.08 -0.04 2.71 2.83 1al8A1 ASP 237 HB3 0.37 0.05 -0.00 -0.04 2.70 3.08 1al8A1 ALA 238 H 0.06 0.27 -0.35 -0.55 8.40 7.84 1al8A1 ALA 238 HA 0.09 0.02 0.39 -0.75 4.34 4.08 1al8A1 ALA 238 HB3 0.03 0.06 0.08 -0.04 1.41 1.54 1al8A1 ARG 239 H -0.01 0.42 -0.19 -0.55 8.46 8.12 1al8A1 ARG 239 HA -0.04 0.15 0.37 -0.75 4.34 4.06 1al8A1 ARG 239 HB2 -0.06 0.08 0.15 -0.04 1.90 2.03 1al8A1 ARG 239 HB3 -0.07 -0.02 0.02 -0.04 1.80 1.69 1al8A1 ARG 239 HG2 -0.03 0.20 0.07 -0.04 1.67 1.86 1al8A1 ARG 239 HG3 -0.02 0.09 0.09 -0.04 1.67 1.79 1al8A1 ARG 239 HD2 -0.03 -0.07 0.01 -0.04 3.22 3.09 1al8A1 ARG 239 HD3 -0.04 0.00 0.02 -0.04 3.22 3.17 1al8A1 LEU 240 H -0.15 0.26 -0.27 -0.55 8.37 7.66 1al8A1 LEU 240 HA -0.36 0.04 0.35 -0.75 4.35 3.63 1al8A1 LEU 240 HB2 -0.53 0.06 0.14 -0.04 1.64 1.28 1al8A1 LEU 240 HB3 -1.91 -0.05 -0.00 -0.04 1.64 -0.36 1al8A1 LEU 240 HG -0.21 0.10 0.07 -0.04 1.64 1.56 1al8A1 LEU 240 HD13 -0.10 -0.04 -0.02 -0.04 0.93 0.73 1al8A1 LEU 240 HD23 -0.34 -0.01 0.01 -0.04 0.89 0.50 1al8A1 ALA 241 H -0.08 0.41 -0.40 -0.55 8.40 7.78 1al8A1 ALA 241 HA 0.29 -0.03 0.38 -0.75 4.34 4.23 1al8A1 ALA 241 HB3 0.22 0.04 0.07 -0.04 1.41 1.70 1al8A1 VAL 242 H -0.02 0.45 -0.11 -0.55 8.24 8.01 1al8A1 VAL 242 HA 0.01 0.11 0.41 -0.75 4.13 3.90 1al8A1 VAL 242 HB -0.04 0.10 0.21 -0.04 2.12 2.35 1al8A1 VAL 242 HG13 -0.03 0.01 -0.08 -0.04 0.97 0.84 1al8A1 VAL 242 HG23 -0.00 0.04 0.05 -0.04 0.95 0.99 1al8A1 GLN 243 H -0.12 0.64 -0.01 -0.55 8.47 8.43 1al8A1 GLN 243 HA -0.11 0.04 0.33 -0.75 4.36 3.86 1al8A1 GLN 243 HB2 -0.25 -0.02 0.09 -0.04 2.15 1.93 1al8A1 GLN 243 HB3 -0.26 -0.06 0.04 -0.04 2.02 1.69 1al8A1 GLN 243 HG2 -0.11 -0.03 0.03 -0.04 2.40 2.24 1al8A1 GLN 243 HG3 -0.12 0.20 0.08 -0.04 2.39 2.51 1al8A1 GLN 243 HE21 -0.09 -0.06 -0.05 -0.04 6.97 6.73 1al8A1 GLN 243 HE22 -0.08 0.04 -0.02 -0.04 7.69 7.59 1al8A1 HIS 244 H -0.03 0.42 -0.42 -0.55 8.41 7.83 1al8A1 HIS 244 HA -0.01 0.14 0.85 -0.75 4.63 4.85 1al8A1 HIS 244 HB2 0.02 0.12 0.13 -0.04 3.26 3.49 1al8A1 HIS 244 HB3 0.19 -0.08 0.15 -0.04 3.20 3.42 1al8A1 HIS 244 HD2 -0.77 0.12 0.04 -0.04 6.97 6.32 1al8A1 HIS 244 HE1 0.05 -0.05 -0.07 -0.04 7.75 7.63 1al8A1 GLY 245 H 0.03 0.50 -0.31 -0.55 8.43 8.10 1al8A1 GLY 245 HA2 0.03 0.06 0.30 -0.51 4.01 3.89 1al8A1 GLY 245 HA3 0.06 0.03 0.47 -0.51 4.01 4.06 1al8A1 ALA 246 H 0.12 0.46 -0.00 -0.55 8.40 8.43 1al8A1 ALA 246 HA 0.09 0.03 0.57 -0.75 4.34 4.28 1al8A1 ALA 246 HB3 0.15 -0.04 0.05 -0.04 1.41 1.53 1al8A1 ALA 247 H 0.05 0.59 0.38 -0.55 8.40 8.87 1al8A1 ALA 247 HA 0.04 0.20 0.71 -0.75 4.34 4.54 1al8A1 ALA 247 HB3 0.03 -0.02 0.08 -0.04 1.41 1.46 1al8A1 GLY 248 H 0.09 0.23 0.05 -0.55 8.43 8.26 1al8A1 GLY 248 HA2 0.07 0.22 0.42 -0.51 4.01 4.22 1al8A1 GLY 248 HA3 0.25 -0.00 0.25 -0.51 4.01 4.00 1al8A1 ILE 249 H 0.06 0.69 0.29 -0.55 8.25 8.74 1al8A1 ILE 249 HA 0.12 0.15 1.00 -0.75 4.18 4.70 1al8A1 ILE 249 HB 0.04 0.04 0.08 -0.04 1.89 2.01 1al8A1 ILE 249 HG12 0.12 -0.02 -0.05 -0.04 1.49 1.49 1al8A1 ILE 249 HG13 0.07 0.02 -0.41 -0.04 1.21 0.84 1al8A1 ILE 249 HG23 0.08 -0.03 -0.17 -0.04 0.93 0.77 1al8A1 ILE 249 HD13 0.05 0.03 -0.05 -0.04 0.88 0.87 1al8A1 ILE 250 H 0.11 0.70 0.23 -0.55 8.25 8.74 1al8A1 ILE 250 HA 0.30 0.19 0.86 -0.75 4.18 4.77 1al8A1 ILE 250 HB 0.02 -0.15 0.08 -0.04 1.89 1.79 1al8A1 ILE 250 HG12 0.37 0.09 -0.29 -0.04 1.49 1.62 1al8A1 ILE 250 HG13 0.15 -0.00 -0.51 -0.04 1.21 0.80 1al8A1 ILE 250 HG23 0.07 -0.01 -0.36 -0.04 0.93 0.59 1al8A1 ILE 250 HD13 -0.35 -0.01 -0.28 -0.04 0.88 0.21 1al8A1 VAL 251 H 0.14 0.84 0.24 -0.55 8.24 8.90 1al8A1 VAL 251 HA 0.07 0.39 0.78 -0.75 4.13 4.61 1al8A1 VAL 251 HB 0.09 -0.01 0.28 -0.04 2.12 2.44 1al8A1 VAL 251 HG13 0.05 -0.00 -0.02 -0.04 0.97 0.95 1al8A1 VAL 251 HG23 0.06 0.01 -0.01 -0.04 0.95 0.97 1al8A1 SER 252 H 0.06 0.36 0.23 -0.55 8.46 8.56 1al8A1 SER 252 HA 0.05 0.18 0.71 -0.75 4.49 4.68 1al8A1 SER 252 HB2 0.03 0.11 -0.42 -0.04 3.95 3.63 1al8A1 SER 252 HB3 0.02 -0.01 -0.07 -0.04 3.93 3.82 1al8A1 ASN 253 H 0.05 0.06 0.12 -0.55 8.53 8.21 1al8A1 ASN 253 HA 0.07 0.32 0.64 -0.75 4.76 5.03 1al8A1 ASN 253 HB2 0.07 0.01 0.21 -0.04 2.88 3.13 1al8A1 ASN 253 HB3 0.06 0.19 0.01 -0.04 2.79 3.00 1al8A1 ASN 253 HD21 0.04 -0.12 0.05 -0.04 7.03 6.95 1al8A1 ASN 253 HD22 0.06 0.39 -0.01 -0.04 7.74 8.13 1al8A1 HIS 254 H 0.08 0.11 -0.04 -0.55 8.41 8.01 1al8A1 HIS 254 HA 0.00 0.07 0.23 -0.75 4.63 4.18 1al8A1 HIS 254 HB2 0.02 0.08 -0.26 -0.04 3.26 3.07 1al8A1 HIS 254 HB3 0.03 -0.05 0.14 -0.04 3.20 3.27 1al8A1 HIS 254 HD2 0.05 0.05 0.03 -0.04 6.97 7.05 1al8A1 HIS 254 HE1 0.15 -0.03 -0.10 -0.04 7.75 7.73 1al8A1 GLY 255 H 0.02 -0.06 -0.15 -0.55 8.43 7.69 1al8A1 GLY 255 HA2 0.01 -0.10 0.29 -0.51 4.01 3.70 1al8A1 GLY 255 HA3 -0.01 0.20 0.47 -0.51 4.01 4.16 1al8A1 ALA 256 H 0.06 0.05 -0.43 -0.55 8.40 7.54 1al8A1 ALA 256 HA 0.06 0.06 0.26 -0.75 4.34 3.97 1al8A1 ALA 256 HB3 0.02 0.02 -0.10 -0.04 1.41 1.31 1al8A1 ARG 257 H 0.10 0.24 -0.29 -0.55 8.46 7.96 1al8A1 ARG 257 HA 0.05 0.08 0.62 -0.75 4.34 4.34 1al8A1 ARG 257 HB2 0.17 0.08 0.04 -0.04 1.90 2.15 1al8A1 ARG 257 HB3 0.07 -0.01 0.05 -0.04 1.80 1.87 1al8A1 ARG 257 HG2 0.02 0.20 -0.05 -0.04 1.67 1.79 1al8A1 ARG 257 HG3 0.04 0.02 -0.27 -0.04 1.67 1.41 1al8A1 ARG 257 HD2 -0.01 -0.00 0.05 -0.04 3.22 3.21 1al8A1 ARG 257 HD3 0.12 0.04 0.07 -0.04 3.22 3.41 1al8A1 GLN 258 H 0.06 0.05 -0.05 -0.55 8.47 7.99 1al8A1 GLN 258 HA -0.02 0.19 0.84 -0.75 4.36 4.61 1al8A1 GLN 258 HB2 -0.02 0.07 -0.01 -0.04 2.15 2.15 1al8A1 GLN 258 HB3 0.03 -0.10 0.05 -0.04 2.02 1.96 1al8A1 GLN 258 HG2 -0.03 -0.08 -0.10 -0.04 2.40 2.15 1al8A1 GLN 258 HG3 -0.08 0.23 -0.47 -0.04 2.39 2.03 1al8A1 GLN 258 HE21 -0.01 -0.02 -0.07 -0.04 6.97 6.83 1al8A1 GLN 258 HE22 -0.03 0.12 -0.22 -0.04 7.69 7.52 1al8A1 LEU 259 H 0.05 0.17 0.02 -0.55 8.37 8.06 1al8A1 LEU 259 HA 0.05 0.13 0.70 -0.75 4.35 4.47 1al8A1 LEU 259 HB2 0.03 0.10 -0.19 -0.04 1.64 1.54 1al8A1 LEU 259 HB3 0.05 -0.07 -0.01 -0.04 1.64 1.57 1al8A1 LEU 259 HG 0.07 0.18 -0.22 -0.04 1.64 1.62 1al8A1 LEU 259 HD13 0.04 -0.02 0.04 -0.04 0.93 0.95 1al8A1 LEU 259 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 1al8A1 ASP 260 H 0.10 0.17 0.06 -0.55 8.40 8.18 1al8A1 ASP 260 HA 0.10 0.03 0.72 -0.75 4.63 4.74 1al8A1 ASP 260 HB2 0.12 0.07 -0.07 -0.04 2.71 2.78 1al8A1 ASP 260 HB3 0.26 0.08 0.01 -0.04 2.70 3.01 1al8A1 TYR 261 H 0.05 -0.05 0.20 -0.55 8.29 7.94 1al8A1 TYR 261 HA -0.07 0.01 0.30 -0.75 4.56 4.05 1al8A1 TYR 261 HB2 -0.10 0.23 -0.06 -0.04 3.06 3.09 1al8A1 TYR 261 HB3 -0.26 0.04 0.19 -0.04 2.98 2.91 1al8A1 TYR 261 HD2 -0.53 0.01 -0.13 -0.04 7.15 6.46 1al8A1 TYR 261 HE2 -0.52 0.01 0.00 -0.04 6.85 6.29 1al8A1 VAL 262 H 0.16 0.01 -0.17 -0.55 8.24 7.69 1al8A1 VAL 262 HA 0.08 0.19 0.68 -0.75 4.13 4.33 1al8A1 VAL 262 HB 0.07 0.03 0.08 -0.04 2.12 2.26 1al8A1 VAL 262 HG13 0.07 0.01 -0.15 -0.04 0.97 0.86 1al8A1 VAL 262 HG23 0.09 0.03 -0.06 -0.04 0.95 0.97 1al8A1 PRO 263 HA 0.27 0.07 0.50 -0.51 4.44 4.76 1al8A1 PRO 263 HB2 0.03 0.06 -0.05 -0.04 2.28 2.28 1al8A1 PRO 263 HB3 0.07 0.06 0.04 -0.04 2.02 2.16 1al8A1 PRO 263 HG2 0.03 0.00 -0.04 -0.04 2.03 1.99 1al8A1 PRO 263 HG3 0.01 0.09 0.02 -0.04 2.03 2.11 1al8A1 PRO 263 HD2 0.06 0.06 0.17 -0.04 3.68 3.93 1al8A1 PRO 263 HD3 0.06 0.19 0.10 -0.04 3.65 3.96 1al8A1 ALA 264 H 0.06 0.13 0.09 -0.55 8.40 8.14 1al8A1 ALA 264 HA -0.01 0.08 0.43 -0.75 4.34 4.09 1al8A1 ALA 264 HB3 -0.09 0.02 -0.08 -0.04 1.41 1.21 1al8A1 THR 265 H 0.01 0.17 0.15 -0.55 8.28 8.06 1al8A1 THR 265 HA 0.02 0.09 0.24 -0.75 4.39 3.99 1al8A1 THR 265 HB 0.05 0.06 0.00 -0.04 4.32 4.40 1al8A1 THR 265 HG23 0.05 0.01 -0.02 -0.04 1.22 1.22 1al8A1 ILE 266 H -0.15 0.10 -0.32 -0.55 8.25 7.33 1al8A1 ILE 266 HA -0.06 0.13 0.44 -0.75 4.18 3.93 1al8A1 ILE 266 HB -0.80 0.04 -0.01 -0.04 1.89 1.08 1al8A1 ILE 266 HG12 -0.61 0.04 -0.11 -0.04 1.49 0.77 1al8A1 ILE 266 HG13 -0.12 0.02 -0.04 -0.04 1.21 1.03 1al8A1 ILE 266 HG23 -0.56 -0.01 -0.25 -0.04 0.93 0.08 1al8A1 ILE 266 HD13 0.06 0.02 -0.08 -0.04 0.88 0.84 1al8A1 MET 267 H -0.05 0.31 -0.38 -0.55 8.47 7.79 1al8A1 MET 267 HA 0.04 0.13 0.52 -0.75 4.52 4.46 1al8A1 MET 267 HB2 -0.02 0.12 0.06 -0.04 2.15 2.27 1al8A1 MET 267 HB3 -0.09 0.02 0.00 -0.04 2.03 1.92 1al8A1 MET 267 HG2 -0.02 -0.10 -0.04 -0.04 2.63 2.43 1al8A1 MET 267 HG3 0.02 -0.09 0.04 -0.04 2.56 2.49 1al8A1 MET 267 HE3 0.06 0.01 -0.00 -0.04 2.10 2.13 1al8A1 ALA 268 H -0.02 0.27 -0.19 -0.55 8.40 7.91 1al8A1 ALA 268 HA -0.08 0.11 0.68 -0.75 4.34 4.29 1al8A1 ALA 268 HB3 -0.00 0.03 0.04 -0.04 1.41 1.44 1al8A1 LEU 269 H 0.01 0.31 -0.24 -0.55 8.37 7.91 1al8A1 LEU 269 HA 0.03 -0.03 0.27 -0.75 4.35 3.87 1al8A1 LEU 269 HB2 0.05 0.05 0.08 -0.04 1.64 1.78 1al8A1 LEU 269 HB3 0.07 0.08 0.06 -0.04 1.64 1.81 1al8A1 LEU 269 HG 0.05 0.13 -0.40 -0.04 1.64 1.38 1al8A1 LEU 269 HD13 0.04 -0.03 -0.15 -0.04 0.93 0.75 1al8A1 LEU 269 HD23 0.07 -0.00 -0.07 -0.04 0.89 0.85 1al8A1 GLU 270 H 0.09 0.20 -0.18 -0.55 8.60 8.16 1al8A1 GLU 270 HA 0.07 0.24 0.46 -0.75 4.29 4.30 1al8A1 GLU 270 HB2 0.26 0.05 0.13 -0.04 2.09 2.48 1al8A1 GLU 270 HB3 0.14 -0.03 0.06 -0.04 1.99 2.11 1al8A1 GLU 270 HG2 0.11 -0.06 -0.09 -0.04 2.34 2.25 1al8A1 GLU 270 HG3 0.12 0.13 0.11 -0.04 2.34 2.65 1al8A1 GLU 271 H -0.03 0.22 -0.20 -0.55 8.60 8.05 1al8A1 GLU 271 HA -0.01 0.08 0.41 -0.75 4.29 4.01 1al8A1 GLU 271 HB2 -0.05 -0.01 0.09 -0.04 2.09 2.08 1al8A1 GLU 271 HB3 -0.07 0.07 0.11 -0.04 1.99 2.06 1al8A1 GLU 271 HG2 -0.02 0.18 -0.16 -0.04 2.34 2.30 1al8A1 GLU 271 HG3 -0.01 -0.14 -0.46 -0.04 2.34 1.69 1al8A1 VAL 272 H 0.01 0.41 -0.27 -0.55 8.24 7.84 1al8A1 VAL 272 HA 0.01 -0.03 0.48 -0.75 4.13 3.84 1al8A1 VAL 272 HB 0.02 0.18 -0.00 -0.04 2.12 2.28 1al8A1 VAL 272 HG13 0.03 -0.02 -0.17 -0.04 0.97 0.78 1al8A1 VAL 272 HG23 0.02 0.03 -0.37 -0.04 0.95 0.59 1al8A1 VAL 273 H 0.02 0.56 -0.06 -0.55 8.24 8.21 1al8A1 VAL 273 HA -0.01 0.02 0.42 -0.75 4.13 3.80 1al8A1 VAL 273 HB 0.03 0.11 0.20 -0.04 2.12 2.41 1al8A1 VAL 273 HG13 0.00 0.00 -0.07 -0.04 0.97 0.87 1al8A1 VAL 273 HG23 0.01 0.04 -0.10 -0.04 0.95 0.85 1al8A1 LYS 274 H 0.02 0.61 -0.06 -0.55 8.42 8.43 1al8A1 LYS 274 HA 0.01 0.05 0.43 -0.75 4.32 4.05 1al8A1 LYS 274 HB2 0.01 0.07 0.22 -0.04 1.87 2.13 1al8A1 LYS 274 HB3 0.01 -0.02 -0.05 -0.04 1.79 1.68 1al8A1 LYS 274 HG2 0.02 -0.06 0.01 -0.04 1.46 1.40 1al8A1 LYS 274 HG3 0.02 -0.01 0.05 -0.04 1.46 1.48 1al8A1 LYS 274 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 1al8A1 LYS 274 HD3 0.04 0.19 0.03 -0.04 1.68 1.90 1al8A1 LYS 274 HE2 0.04 -0.01 0.00 -0.04 2.99 2.99 1al8A1 LYS 274 HE3 0.07 0.02 -0.00 -0.04 2.99 3.04 1al8A1 ALA 275 H 0.00 0.39 -0.21 -0.55 8.40 8.04 1al8A1 ALA 275 HA -0.01 0.03 0.42 -0.75 4.34 4.03 1al8A1 ALA 275 HB3 -0.00 -0.01 0.16 -0.04 1.41 1.51 1al8A1 ALA 276 H -0.00 0.40 -0.34 -0.55 8.40 7.91 1al8A1 ALA 276 HA -0.01 0.05 0.46 -0.75 4.34 4.08 1al8A1 ALA 276 HB3 -0.01 -0.00 0.05 -0.04 1.41 1.41 1al8A1 GLN 277 H -0.01 0.35 -0.41 -0.55 8.47 7.86 1al8A1 GLN 277 HA -0.01 0.08 0.33 -0.75 4.36 4.02 1al8A1 GLN 277 HB2 -0.01 0.09 -0.20 -0.04 2.15 1.99 1al8A1 GLN 277 HB3 -0.01 -0.05 0.21 -0.04 2.02 2.13 1al8A1 GLN 277 HG2 -0.01 0.02 0.07 -0.04 2.40 2.44 1al8A1 GLN 277 HG3 -0.01 0.11 -0.12 -0.04 2.39 2.32 1al8A1 GLN 277 HE21 -0.01 -0.05 0.01 -0.04 6.97 6.88 1al8A1 GLN 277 HE22 -0.01 0.01 0.04 -0.04 7.69 7.69 1al8A1 GLY 278 H -0.01 0.16 -0.17 -0.55 8.43 7.86 1al8A1 GLY 278 HA2 -0.02 0.02 0.24 -0.51 4.01 3.74 1al8A1 GLY 278 HA3 -0.01 0.04 0.35 -0.51 4.01 3.88 1al8A1 ARG 279 H -0.01 0.43 -0.49 -0.55 8.46 7.83 1al8A1 ARG 279 HA -0.01 0.04 0.44 -0.75 4.34 4.06 1al8A1 ARG 279 HB2 -0.01 0.23 0.16 -0.04 1.90 2.23 1al8A1 ARG 279 HB3 -0.01 -0.04 -0.10 -0.04 1.80 1.61 1al8A1 ARG 279 HG2 -0.02 -0.07 0.02 -0.04 1.67 1.56 1al8A1 ARG 279 HG3 -0.01 -0.05 0.04 -0.04 1.67 1.60 1al8A1 ARG 279 HD2 -0.01 0.06 -0.08 -0.04 3.22 3.15 1al8A1 ARG 279 HD3 -0.01 0.10 0.04 -0.04 3.22 3.30 1al8A1 ILE 280 H -0.02 0.11 -0.06 -0.55 8.25 7.73 1al8A1 ILE 280 HA -0.01 0.24 0.68 -0.75 4.18 4.34 1al8A1 ILE 280 HB 0.02 0.10 -0.21 -0.04 1.89 1.76 1al8A1 ILE 280 HG12 0.00 -0.05 -0.10 -0.04 1.49 1.30 1al8A1 ILE 280 HG13 -0.01 -0.06 -0.25 -0.04 1.21 0.86 1al8A1 ILE 280 HG23 0.02 0.06 -0.18 -0.04 0.93 0.79 1al8A1 ILE 280 HD13 0.05 -0.00 -0.33 -0.04 0.88 0.55 1al8A1 PRO 281 HA -0.19 0.10 0.62 -0.51 4.44 4.46 1al8A1 PRO 281 HB2 -0.68 -0.03 -0.02 -0.04 2.28 1.51 1al8A1 PRO 281 HB3 -0.12 0.07 0.12 -0.04 2.02 2.05 1al8A1 PRO 281 HG2 0.06 -0.07 0.17 -0.04 2.03 2.15 1al8A1 PRO 281 HG3 0.13 -0.03 0.11 -0.04 2.03 2.20 1al8A1 PRO 281 HD2 0.02 0.40 0.33 -0.04 3.68 4.39 1al8A1 PRO 281 HD3 -0.00 0.15 0.15 -0.04 3.65 3.90 1al8A1 VAL 282 H -0.30 0.26 0.25 -0.55 8.24 7.90 1al8A1 VAL 282 HA -0.18 0.16 0.97 -0.75 4.13 4.32 1al8A1 VAL 282 HB -0.09 0.07 0.09 -0.04 2.12 2.15 1al8A1 VAL 282 HG13 0.00 -0.03 -0.13 -0.04 0.97 0.78 1al8A1 VAL 282 HG23 -0.04 0.03 -0.17 -0.04 0.95 0.72 1al8A1 PHE 283 H 0.09 0.68 0.40 -0.55 8.34 8.95 1al8A1 PHE 283 HA 0.07 0.24 0.96 -0.75 4.62 5.14 1al8A1 PHE 283 HB2 0.32 -0.11 -0.04 -0.04 3.15 3.27 1al8A1 PHE 283 HB3 0.25 0.00 -0.06 -0.04 3.06 3.21 1al8A1 PHE 283 HD2 0.08 0.03 -0.27 -0.04 7.28 7.08 1al8A1 PHE 283 HE2 0.08 0.04 -0.22 -0.04 7.38 7.24 1al8A1 PHE 283 HZ 0.12 0.01 -0.14 -0.04 7.32 7.28 1al8A1 LEU 284 H 0.28 0.45 0.36 -0.55 8.37 8.92 1al8A1 LEU 284 HA 0.18 0.27 0.97 -0.75 4.35 5.02 1al8A1 LEU 284 HB2 0.12 0.05 -0.14 -0.04 1.64 1.62 1al8A1 LEU 284 HB3 0.14 0.01 0.03 -0.04 1.64 1.78 1al8A1 LEU 284 HG 0.12 0.09 0.05 -0.04 1.64 1.86 1al8A1 LEU 284 HD13 0.07 -0.02 -0.26 -0.04 0.93 0.68 1al8A1 LEU 284 HD23 0.23 -0.02 -0.32 -0.04 0.89 0.73 1al8A1 ASP 285 H 0.13 0.59 0.37 -0.55 8.40 8.94 1al8A1 ASP 285 HA 0.14 0.26 0.61 -0.75 4.63 4.88 1al8A1 ASP 285 HB2 0.08 -0.05 0.08 -0.04 2.71 2.78 1al8A1 ASP 285 HB3 0.21 0.04 -0.05 -0.04 2.70 2.87 1al8A1 GLY 286 H 0.07 0.12 0.11 -0.55 8.43 8.19 1al8A1 GLY 286 HA2 0.05 -0.04 0.44 -0.51 4.01 3.96 1al8A1 GLY 286 HA3 0.07 0.12 0.93 -0.51 4.01 4.63 1al8A1 GLY 287 H 0.06 0.10 0.13 -0.55 8.43 8.17 1al8A1 GLY 287 HA2 0.09 0.04 0.21 -0.51 4.01 3.83 1al8A1 GLY 287 HA3 0.21 0.33 0.19 -0.51 4.01 4.23 1al8A1 VAL 288 H 0.07 -0.05 -0.27 -0.55 8.24 7.44 1al8A1 VAL 288 HA -0.33 0.10 0.53 -0.75 4.13 3.68 1al8A1 VAL 288 HB -0.01 -0.02 0.03 -0.04 2.12 2.08 1al8A1 VAL 288 HG13 -0.13 0.00 -0.25 -0.04 0.97 0.55 1al8A1 VAL 288 HG23 0.10 0.01 -0.18 -0.04 0.95 0.85 1al8A1 ARG 289 H -0.21 0.01 0.27 -0.55 8.46 7.98 1al8A1 ARG 289 HA -0.02 0.19 0.85 -0.75 4.34 4.61 1al8A1 ARG 289 HB2 -0.04 0.04 0.02 -0.04 1.90 1.88 1al8A1 ARG 289 HB3 0.01 -0.11 0.02 -0.04 1.80 1.68 1al8A1 ARG 289 HG2 -0.01 0.08 -0.59 -0.04 1.67 1.12 1al8A1 ARG 289 HG3 0.02 0.03 -0.11 -0.04 1.67 1.57 1al8A1 ARG 289 HD2 0.07 -0.06 -0.09 -0.04 3.22 3.10 1al8A1 ARG 289 HD3 0.03 0.20 -0.10 -0.04 3.22 3.30 1al8A1 ARG 290 H -0.15 0.01 0.23 -0.55 8.46 8.00 1al8A1 ARG 290 HA -0.01 0.28 1.00 -0.75 4.34 4.85 1al8A1 ARG 290 HB2 -0.05 -0.06 0.07 -0.04 1.90 1.82 1al8A1 ARG 290 HB3 0.00 0.03 0.12 -0.04 1.80 1.91 1al8A1 ARG 290 HG2 -0.04 -0.12 -0.18 -0.04 1.67 1.29 1al8A1 ARG 290 HG3 -0.01 0.12 -0.02 -0.04 1.67 1.72 1al8A1 ARG 290 HD2 0.00 0.03 0.03 -0.04 3.22 3.24 1al8A1 ARG 290 HD3 -0.00 -0.06 -0.12 -0.04 3.22 3.00 1al8A1 GLY 291 H 0.04 0.25 0.17 -0.55 8.43 8.34 1al8A1 GLY 291 HA2 0.09 0.14 0.37 -0.51 4.01 4.10 1al8A1 GLY 291 HA3 0.14 0.09 0.12 -0.51 4.01 3.85 1al8A1 THR 292 H 0.08 0.03 -0.27 -0.55 8.28 7.57 1al8A1 THR 292 HA 0.30 0.18 0.48 -0.75 4.39 4.59 1al8A1 THR 292 HB 0.38 0.13 -0.02 -0.04 4.32 4.77 1al8A1 THR 292 HG23 0.11 0.02 0.01 -0.04 1.22 1.32 1al8A1 ASP 293 H -0.05 0.10 -0.30 -0.55 8.40 7.61 1al8A1 ASP 293 HA -0.16 0.14 0.39 -0.75 4.63 4.25 1al8A1 ASP 293 HB2 -0.36 0.12 0.14 -0.04 2.71 2.57 1al8A1 ASP 293 HB3 -1.28 0.05 0.02 -0.04 2.70 1.45 1al8A1 VAL 294 H -0.03 0.25 -0.25 -0.55 8.24 7.67 1al8A1 VAL 294 HA -0.08 0.02 0.34 -0.75 4.13 3.66 1al8A1 VAL 294 HB -0.26 0.16 0.10 -0.04 2.12 2.08 1al8A1 VAL 294 HG13 -0.75 0.02 -0.18 -0.04 0.97 0.01 1al8A1 VAL 294 HG23 -0.17 0.02 -0.09 -0.04 0.95 0.67 1al8A1 PHE 295 H 0.40 0.39 -0.19 -0.55 8.34 8.39 1al8A1 PHE 295 HA 0.39 0.06 0.29 -0.75 4.62 4.61 1al8A1 PHE 295 HB2 0.39 0.04 0.10 -0.04 3.15 3.64 1al8A1 PHE 295 HB3 0.37 0.08 0.10 -0.04 3.06 3.57 1al8A1 PHE 295 HD2 0.21 -0.00 -0.23 -0.04 7.28 7.22 1al8A1 PHE 295 HE2 0.05 0.04 -0.11 -0.04 7.38 7.33 1al8A1 PHE 295 HZ -0.22 0.05 -0.04 -0.04 7.32 7.07 1al8A1 LYS 296 H 0.38 0.48 -0.25 -0.55 8.42 8.48 1al8A1 LYS 296 HA 0.24 0.06 0.24 -0.75 4.32 4.10 1al8A1 LYS 296 HB2 0.33 0.00 0.11 -0.04 1.87 2.28 1al8A1 LYS 296 HB3 0.17 -0.06 -0.02 -0.04 1.79 1.84 1al8A1 LYS 296 HG2 -0.06 -0.00 -0.08 -0.04 1.46 1.28 1al8A1 LYS 296 HG3 0.19 0.12 0.05 -0.04 1.46 1.78 1al8A1 LYS 296 HD2 0.18 -0.15 -0.03 -0.04 1.69 1.65 1al8A1 LYS 296 HD3 0.00 -0.00 0.04 -0.04 1.68 1.68 1al8A1 LYS 296 HE2 -0.88 0.01 -0.12 -0.04 2.99 1.96 1al8A1 LYS 296 HE3 -0.26 -0.14 -0.07 -0.04 2.99 2.48 1al8A1 ALA 297 H 0.20 0.45 -0.33 -0.55 8.40 8.17 1al8A1 ALA 297 HA 0.13 -0.01 0.37 -0.75 4.34 4.08 1al8A1 ALA 297 HB3 0.16 -0.00 0.02 -0.04 1.41 1.54 1al8A1 LEU 298 H 0.02 0.57 -0.12 -0.55 8.37 8.29 1al8A1 LEU 298 HA -0.02 0.20 0.39 -0.75 4.35 4.17 1al8A1 LEU 298 HB2 -0.06 0.07 0.11 -0.04 1.64 1.72 1al8A1 LEU 298 HB3 -0.09 0.04 -0.08 -0.04 1.64 1.47 1al8A1 LEU 298 HG -0.02 0.11 -0.05 -0.04 1.64 1.65 1al8A1 LEU 298 HD13 -0.07 -0.00 -0.20 -0.04 0.93 0.62 1al8A1 LEU 298 HD23 0.04 -0.03 -0.09 -0.04 0.89 0.77 1al8A1 ALA 299 H -0.07 0.55 -0.26 -0.55 8.40 8.07 1al8A1 ALA 299 HA -0.08 0.09 0.10 -0.75 4.34 3.70 1al8A1 ALA 299 HB3 -0.03 0.02 -0.11 -0.04 1.41 1.25 1al8A1 LEU 300 H 0.03 0.32 -0.50 -0.55 8.37 7.68 1al8A1 LEU 300 HA 0.06 0.05 0.57 -0.75 4.35 4.27 1al8A1 LEU 300 HB2 0.07 0.21 0.14 -0.04 1.64 2.02 1al8A1 LEU 300 HB3 0.08 -0.13 -0.01 -0.04 1.64 1.54 1al8A1 LEU 300 HG 0.20 -0.17 0.06 -0.04 1.64 1.69 1al8A1 LEU 300 HD13 0.05 -0.00 -0.02 -0.04 0.93 0.92 1al8A1 LEU 300 HD23 0.09 0.02 -0.02 -0.04 0.89 0.94 1al8A1 GLY 301 H 0.01 0.48 -0.52 -0.55 8.43 7.84 1al8A1 GLY 301 HA2 -0.00 0.05 0.23 -0.51 4.01 3.78 1al8A1 GLY 301 HA3 0.01 0.08 0.80 -0.51 4.01 4.39 1al8A1 ALA 302 H 0.02 0.36 -0.05 -0.55 8.40 8.17 1al8A1 ALA 302 HA -0.05 0.10 0.51 -0.75 4.34 4.15 1al8A1 ALA 302 HB3 0.04 -0.04 -0.12 -0.04 1.41 1.25 1al8A1 ALA 303 H -0.17 0.74 0.44 -0.55 8.40 8.86 1al8A1 ALA 303 HA -0.03 0.17 0.67 -0.75 4.34 4.41 1al8A1 ALA 303 HB3 -0.19 -0.02 0.11 -0.04 1.41 1.27 1al8A1 GLY 304 H 0.08 0.17 0.03 -0.55 8.43 8.17 1al8A1 GLY 304 HA2 -0.03 0.13 0.37 -0.51 4.01 3.97 1al8A1 GLY 304 HA3 0.08 0.06 0.39 -0.51 4.01 4.03 1al8A1 VAL 305 H -0.17 0.76 0.38 -0.55 8.24 8.66 1al8A1 VAL 305 HA 0.04 0.13 1.13 -0.75 4.13 4.68 1al8A1 VAL 305 HB 0.02 0.00 0.04 -0.04 2.12 2.14 1al8A1 VAL 305 HG13 0.02 -0.01 -0.18 -0.04 0.97 0.75 1al8A1 VAL 305 HG23 -0.13 0.01 -0.10 -0.04 0.95 0.69 1al8A1 PHE 306 H 0.19 0.60 0.38 -0.55 8.34 8.95 1al8A1 PHE 306 HA -0.05 0.32 0.77 -0.75 4.62 4.91 1al8A1 PHE 306 HB2 -0.02 -0.09 -0.06 -0.04 3.15 2.95 1al8A1 PHE 306 HB3 -0.05 -0.05 -0.21 -0.04 3.06 2.71 1al8A1 PHE 306 HD2 -0.03 -0.00 -0.53 -0.04 7.28 6.68 1al8A1 PHE 306 HE2 -0.19 0.02 -0.30 -0.04 7.38 6.88 1al8A1 PHE 306 HZ -0.24 0.05 -0.29 -0.04 7.32 6.80 1al8A1 ILE 307 H 0.07 0.58 0.33 -0.55 8.25 8.68 1al8A1 ILE 307 HA 0.03 0.05 0.96 -0.75 4.18 4.47 1al8A1 ILE 307 HB -0.01 -0.06 0.00 -0.04 1.89 1.78 1al8A1 ILE 307 HG12 -0.02 0.32 0.10 -0.04 1.49 1.85 1al8A1 ILE 307 HG13 -0.02 -0.08 0.04 -0.04 1.21 1.11 1al8A1 ILE 307 HG23 -0.02 0.03 -0.19 -0.04 0.93 0.71 1al8A1 ILE 307 HD13 -0.03 -0.00 -0.16 -0.04 0.88 0.65 1al8A1 GLY 308 H -0.03 0.05 0.09 -0.55 8.43 8.00 1al8A1 GLY 308 HA2 -0.08 0.28 0.85 -0.51 4.01 4.55 1al8A1 GLY 308 HA3 -0.09 0.03 0.32 -0.51 4.01 3.76 1al8A1 ARG 309 H -0.13 0.10 0.13 -0.55 8.46 8.01 1al8A1 ARG 309 HA -0.47 0.07 0.27 -0.75 4.34 3.46 1al8A1 ARG 309 HB2 -0.10 -0.05 0.11 -0.04 1.90 1.82 1al8A1 ARG 309 HB3 -0.51 0.04 -0.04 -0.04 1.80 1.25 1al8A1 ARG 309 HG2 -0.36 0.14 0.04 -0.04 1.67 1.45 1al8A1 ARG 309 HG3 -0.16 -0.14 0.12 -0.04 1.67 1.44 1al8A1 ARG 309 HD2 -0.00 -0.15 0.05 -0.04 3.22 3.07 1al8A1 ARG 309 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.16 1al8A1 PRO 310 HA 0.15 0.06 0.35 -0.51 4.44 4.49 1al8A1 PRO 310 HB2 -0.01 0.07 -0.10 -0.04 2.28 2.20 1al8A1 PRO 310 HB3 0.07 0.04 0.02 -0.04 2.02 2.11 1al8A1 PRO 310 HG2 0.01 0.17 0.03 -0.04 2.03 2.20 1al8A1 PRO 310 HG3 0.07 0.04 -0.00 -0.04 2.03 2.11 1al8A1 PRO 310 HD2 -0.05 -0.01 -0.35 -0.04 3.68 3.22 1al8A1 PRO 310 HD3 -0.02 0.03 0.04 -0.04 3.65 3.66 1al8A1 VAL 311 H -0.12 0.40 -0.42 -0.55 8.24 7.55 1al8A1 VAL 311 HA -0.11 0.03 0.33 -0.75 4.13 3.63 1al8A1 VAL 311 HB -0.12 0.21 0.10 -0.04 2.12 2.27 1al8A1 VAL 311 HG13 -0.08 -0.01 -0.13 -0.04 0.97 0.71 1al8A1 VAL 311 HG23 -0.06 -0.02 -0.03 -0.04 0.95 0.80 1al8A1 VAL 312 H -0.31 0.25 -0.12 -0.55 8.24 7.51 1al8A1 VAL 312 HA -0.19 0.04 0.37 -0.75 4.13 3.60 1al8A1 VAL 312 HB -0.70 0.03 0.01 -0.04 2.12 1.42 1al8A1 VAL 312 HG13 -0.32 0.01 -0.07 -0.04 0.97 0.54 1al8A1 VAL 312 HG23 -1.09 0.05 -0.06 -0.04 0.95 -0.19 1al8A1 PHE 313 H -0.27 0.50 -0.18 -0.55 8.34 7.83 1al8A1 PHE 313 HA 0.02 0.11 0.37 -0.75 4.62 4.36 1al8A1 PHE 313 HB2 0.01 0.01 0.00 -0.04 3.15 3.13 1al8A1 PHE 313 HB3 0.11 0.00 -0.32 -0.04 3.06 2.81 1al8A1 PHE 313 HD2 0.08 -0.03 -0.16 -0.04 7.28 7.14 1al8A1 PHE 313 HE2 0.07 0.01 -0.08 -0.04 7.38 7.34 1al8A1 PHE 313 HZ -0.13 0.04 -0.12 -0.04 7.32 7.07 1al8A1 SER 314 H -0.09 0.62 -0.11 -0.55 8.46 8.33 1al8A1 SER 314 HA -0.74 0.04 0.44 -0.75 4.49 3.48 1al8A1 SER 314 HB2 -0.88 -0.13 -0.30 -0.04 3.95 2.59 1al8A1 SER 314 HB3 -0.94 -0.02 0.02 -0.04 3.93 2.96 1al8A1 LEU 315 H -0.12 0.43 -0.36 -0.55 8.37 7.77 1al8A1 LEU 315 HA -0.15 -0.01 0.42 -0.75 4.35 3.86 1al8A1 LEU 315 HB2 -0.09 0.25 0.10 -0.04 1.64 1.87 1al8A1 LEU 315 HB3 -0.02 0.15 0.05 -0.04 1.64 1.78 1al8A1 LEU 315 HG 0.07 0.00 -0.17 -0.04 1.64 1.50 1al8A1 LEU 315 HD13 -0.11 -0.04 -0.12 -0.04 0.93 0.62 1al8A1 LEU 315 HD23 -0.00 -0.02 -0.10 -0.04 0.89 0.73 1al8A1 ALA 316 H 0.06 0.42 -0.23 -0.55 8.40 8.10 1al8A1 ALA 316 HA 0.20 0.39 0.49 -0.75 4.34 4.66 1al8A1 ALA 316 HB3 0.21 0.00 0.16 -0.04 1.41 1.74 1al8A1 ALA 317 H 0.08 0.25 -0.29 -0.55 8.40 7.89 1al8A1 ALA 317 HA 0.14 0.11 0.43 -0.75 4.34 4.26 1al8A1 ALA 317 HB3 0.22 -0.03 0.09 -0.04 1.41 1.65 1al8A1 GLU 318 H -0.02 0.63 0.14 -0.55 8.60 8.81 1al8A1 GLU 318 HA 0.09 0.31 0.97 -0.75 4.29 4.90 1al8A1 GLU 318 HB2 0.09 -0.06 0.01 -0.04 2.09 2.09 1al8A1 GLU 318 HB3 0.06 -0.11 0.12 -0.04 1.99 2.01 1al8A1 GLU 318 HG2 0.10 0.03 -0.03 -0.04 2.34 2.40 1al8A1 GLU 318 HG3 0.16 0.09 -0.48 -0.04 2.34 2.07 1al8A1 GLY 319 H -0.08 0.52 -0.04 -0.55 8.43 8.28 1al8A1 GLY 319 HA2 -0.71 0.17 0.41 -0.51 4.01 3.37 1al8A1 GLY 319 HA3 -0.59 0.01 0.49 -0.51 4.01 3.41 1al8A1 GLU 320 H -0.20 0.20 0.21 -0.55 8.60 8.26 1al8A1 GLU 320 HA -0.09 0.03 0.31 -0.75 4.29 3.78 1al8A1 GLU 320 HB2 -0.05 -0.05 0.16 -0.04 2.09 2.11 1al8A1 GLU 320 HB3 -0.04 0.05 0.10 -0.04 1.99 2.06 1al8A1 GLU 320 HG2 -0.02 -0.01 -0.12 -0.04 2.34 2.14 1al8A1 GLU 320 HG3 -0.02 0.14 0.10 -0.04 2.34 2.51 1al8A1 ALA 321 H -0.05 0.28 -0.14 -0.55 8.40 7.94 1al8A1 ALA 321 HA -0.00 0.07 0.39 -0.75 4.34 4.04 1al8A1 ALA 321 HB3 0.02 0.07 0.07 -0.04 1.41 1.52 1al8A1 GLY 322 H -0.07 0.29 -0.72 -0.55 8.43 7.39 1al8A1 GLY 322 HA2 0.04 0.05 0.37 -0.51 4.01 3.96 1al8A1 GLY 322 HA3 -0.25 0.18 0.16 -0.51 4.01 3.60 1al8A1 VAL 323 H -0.13 0.47 -0.26 -0.55 8.24 7.78 1al8A1 VAL 323 HA -0.12 0.00 0.35 -0.75 4.13 3.60 1al8A1 VAL 323 HB -0.07 0.10 0.01 -0.04 2.12 2.12 1al8A1 VAL 323 HG13 -0.06 -0.01 -0.13 -0.04 0.97 0.72 1al8A1 VAL 323 HG23 -0.11 0.04 -0.10 -0.04 0.95 0.74 1al8A1 LYS 324 H -0.04 0.56 -0.20 -0.55 8.42 8.19 1al8A1 LYS 324 HA -0.02 0.06 0.35 -0.75 4.32 3.95 1al8A1 LYS 324 HB2 -0.00 0.08 0.08 -0.04 1.87 1.98 1al8A1 LYS 324 HB3 -0.00 -0.01 -0.01 -0.04 1.79 1.73 1al8A1 LYS 324 HG2 -0.02 -0.04 0.07 -0.04 1.46 1.42 1al8A1 LYS 324 HG3 -0.02 0.24 0.06 -0.04 1.46 1.70 1al8A1 LYS 324 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.60 1al8A1 LYS 324 HD3 -0.01 0.05 -0.01 -0.04 1.68 1.66 1al8A1 LYS 324 HE2 -0.01 -0.02 -0.12 -0.04 2.99 2.81 1al8A1 LYS 324 HE3 -0.01 -0.07 -0.15 -0.04 2.99 2.72 1al8A1 LYS 325 H 0.03 0.41 -0.38 -0.55 8.42 7.92 1al8A1 LYS 325 HA 0.05 0.04 0.43 -0.75 4.32 4.09 1al8A1 LYS 325 HB2 0.13 0.28 0.18 -0.04 1.87 2.41 1al8A1 LYS 325 HB3 0.28 -0.01 -0.02 -0.04 1.79 2.00 1al8A1 LYS 325 HG2 0.09 -0.04 -0.04 -0.04 1.46 1.43 1al8A1 LYS 325 HG3 0.06 -0.01 0.04 -0.04 1.46 1.51 1al8A1 LYS 325 HD2 0.14 -0.04 -0.02 -0.04 1.69 1.72 1al8A1 LYS 325 HD3 0.05 -0.00 -0.01 -0.04 1.68 1.68 1al8A1 LYS 325 HE2 0.06 -0.02 -0.01 -0.04 2.99 2.98 1al8A1 LYS 325 HE3 0.12 0.20 -0.08 -0.04 2.99 3.18 1al8A1 VAL 326 H 0.05 0.53 -0.20 -0.55 8.24 8.07 1al8A1 VAL 326 HA 0.13 -0.05 0.39 -0.75 4.13 3.85 1al8A1 VAL 326 HB -0.02 0.20 0.12 -0.04 2.12 2.38 1al8A1 VAL 326 HG13 0.02 -0.04 -0.23 -0.04 0.97 0.69 1al8A1 VAL 326 HG23 0.02 0.06 0.01 -0.04 0.95 1.00 1al8A1 LEU 327 H 0.00 0.52 -0.19 -0.55 8.37 8.16 1al8A1 LEU 327 HA -0.01 -0.03 0.28 -0.75 4.35 3.84 1al8A1 LEU 327 HB2 -0.01 0.15 0.08 -0.04 1.64 1.82 1al8A1 LEU 327 HB3 -0.02 0.03 -0.02 -0.04 1.64 1.59 1al8A1 LEU 327 HG -0.03 0.15 0.01 -0.04 1.64 1.73 1al8A1 LEU 327 HD13 -0.04 -0.01 -0.20 -0.04 0.93 0.64 1al8A1 LEU 327 HD23 -0.04 -0.02 -0.14 -0.04 0.89 0.65 1al8A1 GLN 328 H 0.02 0.46 -0.30 -0.55 8.47 8.11 1al8A1 GLN 328 HA 0.02 0.06 0.42 -0.75 4.36 4.11 1al8A1 GLN 328 HB2 0.02 0.11 0.10 -0.04 2.15 2.34 1al8A1 GLN 328 HB3 0.03 0.04 0.14 -0.04 2.02 2.19 1al8A1 GLN 328 HG2 0.01 0.00 -0.03 -0.04 2.40 2.35 1al8A1 GLN 328 HG3 0.02 -0.06 -0.17 -0.04 2.39 2.13 1al8A1 GLN 328 HE21 0.01 0.04 0.01 -0.04 6.97 6.99 1al8A1 GLN 328 HE22 0.01 -0.08 0.02 -0.04 7.69 7.60 1al8A1 MET 329 H 0.04 0.75 -0.02 -0.55 8.47 8.69 1al8A1 MET 329 HA 0.02 0.03 0.44 -0.75 4.52 4.26 1al8A1 MET 329 HB2 0.05 0.08 0.18 -0.04 2.15 2.42 1al8A1 MET 329 HB3 0.03 -0.13 0.04 -0.04 2.03 1.93 1al8A1 MET 329 HG2 0.02 0.01 0.01 -0.04 2.63 2.62 1al8A1 MET 329 HG3 0.05 0.24 0.04 -0.04 2.56 2.85 1al8A1 MET 329 HE3 0.11 -0.01 -0.35 -0.04 2.10 1.81 1al8A1 MET 330 H 0.03 0.68 -0.17 -0.55 8.47 8.46 1al8A1 MET 330 HA 0.03 -0.15 0.42 -0.75 4.52 4.07 1al8A1 MET 330 HB2 0.00 0.20 0.05 -0.04 2.15 2.35 1al8A1 MET 330 HB3 -0.01 -0.07 -0.11 -0.04 2.03 1.79 1al8A1 MET 330 HG2 0.00 -0.10 -0.09 -0.04 2.63 2.41 1al8A1 MET 330 HG3 0.02 0.20 -0.00 -0.04 2.56 2.73 1al8A1 MET 330 HE3 -0.06 -0.07 -0.44 -0.04 2.10 1.49 1al8A1 ARG 331 H 0.04 0.55 -0.21 -0.55 8.46 8.28 1al8A1 ARG 331 HA 0.13 -0.01 0.40 -0.75 4.34 4.11 1al8A1 ARG 331 HB2 0.04 0.08 0.12 -0.04 1.90 2.10 1al8A1 ARG 331 HB3 0.04 0.13 0.23 -0.04 1.80 2.15 1al8A1 ARG 331 HG2 0.05 -0.06 -0.33 -0.04 1.67 1.29 1al8A1 ARG 331 HG3 0.08 -0.02 0.01 -0.04 1.67 1.70 1al8A1 ARG 331 HD2 0.02 0.05 -0.02 -0.04 3.22 3.24 1al8A1 ARG 331 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.16 1al8A1 ASP 332 H 0.04 0.70 -0.00 -0.55 8.40 8.59 1al8A1 ASP 332 HA 0.02 0.05 0.49 -0.75 4.63 4.43 1al8A1 ASP 332 HB2 0.02 0.07 0.15 -0.04 2.71 2.91 1al8A1 ASP 332 HB3 0.00 -0.05 0.04 -0.04 2.70 2.66 1al8A1 GLU 333 H 0.05 0.55 -0.12 -0.55 8.60 8.54 1al8A1 GLU 333 HA 0.01 0.08 0.57 -0.75 4.29 4.20 1al8A1 GLU 333 HB2 0.06 0.04 0.27 -0.04 2.09 2.42 1al8A1 GLU 333 HB3 0.04 -0.19 0.13 -0.04 1.99 1.93 1al8A1 GLU 333 HG2 0.01 0.02 0.10 -0.04 2.34 2.42 1al8A1 GLU 333 HG3 0.02 0.37 0.18 -0.04 2.34 2.87 1al8A1 PHE 334 H 0.20 0.65 -0.06 -0.55 8.34 8.58 1al8A1 PHE 334 HA 0.04 0.01 0.41 -0.75 4.62 4.32 1al8A1 PHE 334 HB2 0.03 -0.07 0.18 -0.04 3.15 3.24 1al8A1 PHE 334 HB3 0.01 0.17 0.20 -0.04 3.06 3.41 1al8A1 PHE 334 HD2 0.09 0.06 0.04 -0.04 7.28 7.43 1al8A1 PHE 334 HE2 0.10 0.02 -0.06 -0.04 7.38 7.40 1al8A1 PHE 334 HZ -0.00 0.06 -0.09 -0.04 7.32 7.25 1al8A1 GLU 335 H 0.03 0.57 -0.15 -0.55 8.60 8.51 1al8A1 GLU 335 HA -0.27 0.04 0.38 -0.75 4.29 3.69 1al8A1 GLU 335 HB2 -0.03 0.08 0.11 -0.04 2.09 2.21 1al8A1 GLU 335 HB3 -0.04 0.06 0.14 -0.04 1.99 2.11 1al8A1 GLU 335 HG2 -0.08 -0.02 -0.21 -0.04 2.34 1.99 1al8A1 GLU 335 HG3 -0.09 -0.03 0.02 -0.04 2.34 2.19 1al8A1 LEU 336 H -0.06 0.46 -0.18 -0.55 8.37 8.04 1al8A1 LEU 336 HA -0.10 0.05 0.52 -0.75 4.35 4.06 1al8A1 LEU 336 HB2 -0.05 0.09 0.18 -0.04 1.64 1.82 1al8A1 LEU 336 HB3 -0.07 0.04 0.15 -0.04 1.64 1.73 1al8A1 LEU 336 HG -0.10 -0.03 -0.07 -0.04 1.64 1.39 1al8A1 LEU 336 HD13 -0.06 -0.00 0.06 -0.04 0.93 0.88 1al8A1 LEU 336 HD23 -0.05 -0.01 0.01 -0.04 0.89 0.79 1al8A1 THR 337 H -0.13 0.47 -0.23 -0.55 8.28 7.84 1al8A1 THR 337 HA -0.36 0.01 0.40 -0.75 4.39 3.69 1al8A1 THR 337 HB -0.09 0.16 0.07 -0.04 4.32 4.42 1al8A1 THR 337 HG23 -0.73 -0.02 -0.07 -0.04 1.22 0.37 1al8A1 MET 338 H -0.27 0.45 -0.23 -0.55 8.47 7.87 1al8A1 MET 338 HA -0.06 0.00 0.46 -0.75 4.52 4.18 1al8A1 MET 338 HB2 -0.25 0.11 0.16 -0.04 2.15 2.13 1al8A1 MET 338 HB3 -0.13 0.27 0.02 -0.04 2.03 2.14 1al8A1 MET 338 HG2 -0.07 -0.06 -0.05 -0.04 2.63 2.40 1al8A1 MET 338 HG3 -0.72 0.17 0.04 -0.04 2.56 2.01 1al8A1 MET 338 HE3 -0.09 0.02 -0.42 -0.04 2.10 1.57 1al8A1 ALA 339 H -0.16 0.46 -0.09 -0.55 8.40 8.07 1al8A1 ALA 339 HA -0.08 0.03 0.37 -0.75 4.34 3.91 1al8A1 ALA 339 HB3 -0.09 0.02 0.14 -0.04 1.41 1.43 1al8A1 LEU 340 H -0.19 0.54 -0.16 -0.55 8.37 8.02 1al8A1 LEU 340 HA -0.11 0.04 0.45 -0.75 4.35 3.97 1al8A1 LEU 340 HB2 -0.27 0.05 0.11 -0.04 1.64 1.49 1al8A1 LEU 340 HB3 -0.19 -0.06 0.07 -0.04 1.64 1.43 1al8A1 LEU 340 HG -0.13 0.09 0.07 -0.04 1.64 1.63 1al8A1 LEU 340 HD13 -0.14 -0.03 -0.04 -0.04 0.93 0.68 1al8A1 LEU 340 HD23 -0.08 -0.02 0.01 -0.04 0.89 0.76 1al8A1 SER 341 H -0.25 0.36 -0.32 -0.55 8.46 7.70 1al8A1 SER 341 HA -0.10 0.03 0.79 -0.75 4.49 4.45 1al8A1 SER 341 HB2 -0.24 0.02 0.10 -0.04 3.95 3.79 1al8A1 SER 341 HB3 0.01 -0.02 0.12 -0.04 3.93 3.99 1al8A1 GLY 342 H -0.07 0.31 -0.24 -0.55 8.43 7.88 1al8A1 GLY 342 HA2 -0.01 0.00 0.22 -0.51 4.01 3.71 1al8A1 GLY 342 HA3 0.06 0.10 0.62 -0.51 4.01 4.27 1al8A1 CYS 343 H -0.05 0.66 0.09 -0.55 8.50 8.66 1al8A1 CYS 343 HA -0.02 0.13 0.94 -0.75 4.58 4.88 1al8A1 CYS 343 HB2 0.02 -0.07 0.03 -0.04 2.97 2.92 1al8A1 CYS 343 HB3 -0.06 0.02 -0.15 -0.04 2.97 2.74 1al8A1 ARG 344 H -0.02 0.14 0.13 -0.55 8.46 8.17 1al8A1 ARG 344 HA -0.04 0.16 0.70 -0.75 4.34 4.41 1al8A1 ARG 344 HB2 -0.01 -0.05 0.08 -0.04 1.90 1.88 1al8A1 ARG 344 HB3 -0.02 0.09 0.17 -0.04 1.80 2.00 1al8A1 ARG 344 HG2 -0.02 -0.00 -0.01 -0.04 1.67 1.59 1al8A1 ARG 344 HG3 -0.02 -0.06 -0.23 -0.04 1.67 1.32 1al8A1 ARG 344 HD2 -0.01 -0.08 0.06 -0.04 3.22 3.15 1al8A1 ARG 344 HD3 -0.01 0.50 0.15 -0.04 3.22 3.83 1al8A1 SER 345 H -0.02 0.18 0.09 -0.55 8.46 8.16 1al8A1 SER 345 HA -0.01 0.55 0.74 -0.75 4.49 5.02 1al8A1 SER 345 HB2 0.00 -0.01 0.19 -0.04 3.95 4.10 1al8A1 SER 345 HB3 -0.00 0.12 -0.04 -0.04 3.93 3.96 1al8A1 LEU 346 H 0.02 0.32 0.20 -0.55 8.37 8.36 1al8A1 LEU 346 HA 0.02 0.09 0.45 -0.75 4.35 4.16 1al8A1 LEU 346 HB2 0.03 -0.01 0.10 -0.04 1.64 1.72 1al8A1 LEU 346 HB3 0.04 0.06 0.05 -0.04 1.64 1.75 1al8A1 LEU 346 HG 0.07 0.06 0.06 -0.04 1.64 1.79 1al8A1 LEU 346 HD13 0.08 0.04 -0.10 -0.04 0.93 0.91 1al8A1 LEU 346 HD23 0.26 -0.02 -0.01 -0.04 0.89 1.08 1al8A1 LYS 347 H 0.00 0.05 -0.15 -0.55 8.42 7.77 1al8A1 LYS 347 HA -0.00 0.14 0.34 -0.75 4.32 4.04 1al8A1 LYS 347 HB2 0.01 -0.03 0.08 -0.04 1.87 1.89 1al8A1 LYS 347 HB3 0.00 -0.02 -0.06 -0.04 1.79 1.68 1al8A1 LYS 347 HG2 0.00 0.05 0.07 -0.04 1.46 1.54 1al8A1 LYS 347 HG3 0.01 -0.01 0.01 -0.04 1.46 1.42 1al8A1 LYS 347 HD2 0.01 0.04 -0.13 -0.04 1.69 1.57 1al8A1 LYS 347 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.63 1al8A1 LYS 347 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1al8A1 LYS 347 HE3 0.01 -0.03 -0.11 -0.04 2.99 2.82 1al8A1 GLU 348 H -0.01 0.17 -0.59 -0.55 8.60 7.62 1al8A1 GLU 348 HA 0.03 0.15 0.63 -0.75 4.29 4.35 1al8A1 GLU 348 HB2 -0.02 -0.05 0.10 -0.04 2.09 2.09 1al8A1 GLU 348 HB3 0.02 0.07 0.16 -0.04 1.99 2.20 1al8A1 GLU 348 HG2 0.02 0.07 -0.04 -0.04 2.34 2.35 1al8A1 GLU 348 HG3 0.00 -0.10 -0.09 -0.04 2.34 2.12 1al8A1 ILE 349 H -0.06 0.43 -0.34 -0.55 8.25 7.73 1al8A1 ILE 349 HA -0.30 0.03 0.58 -0.75 4.18 3.73 1al8A1 ILE 349 HB -0.17 0.17 0.12 -0.04 1.89 1.97 1al8A1 ILE 349 HG12 -0.30 -0.02 -0.05 -0.04 1.49 1.08 1al8A1 ILE 349 HG13 -0.12 0.05 0.01 -0.04 1.21 1.10 1al8A1 ILE 349 HG23 -0.69 -0.02 -0.20 -0.04 0.93 -0.02 1al8A1 ILE 349 HD13 -0.13 -0.02 -0.04 -0.04 0.88 0.65 1al8A1 SER 350 H 0.40 0.17 0.18 -0.55 8.46 8.65 1al8A1 SER 350 HA 0.06 0.34 1.07 -0.75 4.49 5.22 1al8A1 SER 350 HB2 0.08 -0.09 0.11 -0.04 3.95 4.01 1al8A1 SER 350 HB3 0.15 0.14 -0.08 -0.04 3.93 4.10 1al8A1 ARG 351 H 0.05 0.18 0.21 -0.55 8.46 8.34 1al8A1 ARG 351 HA 0.04 0.26 0.41 -0.75 4.34 4.29 1al8A1 ARG 351 HB2 0.03 0.11 0.19 -0.04 1.90 2.19 1al8A1 ARG 351 HB3 0.03 -0.07 0.13 -0.04 1.80 1.84 1al8A1 ARG 351 HG2 0.04 -0.04 0.02 -0.04 1.67 1.65 1al8A1 ARG 351 HG3 0.01 -0.02 -0.11 -0.04 1.67 1.51 1al8A1 ARG 351 HD2 0.01 -0.00 0.09 -0.04 3.22 3.27 1al8A1 ARG 351 HD3 0.04 0.11 0.09 -0.04 3.22 3.43 1al8A1 SER 352 H 0.03 0.03 -0.30 -0.55 8.46 7.68 1al8A1 SER 352 HA -0.01 0.17 0.62 -0.75 4.49 4.51 1al8A1 SER 352 HB2 -0.06 0.03 0.14 -0.04 3.95 4.02 1al8A1 SER 352 HB3 -0.02 -0.05 0.07 -0.04 3.93 3.89 1al8A1 HIS 353 H 0.18 0.57 -0.42 -0.55 8.41 8.19 1al8A1 HIS 353 HA 0.13 0.28 0.74 -0.75 4.63 5.02 1al8A1 HIS 353 HB2 0.17 0.28 0.17 -0.04 3.26 3.84 1al8A1 HIS 353 HB3 0.48 -0.09 0.09 -0.04 3.20 3.63 1al8A1 HIS 353 HD2 0.14 0.05 0.14 -0.04 6.97 7.26 1al8A1 HIS 353 HE1 0.05 0.09 0.09 -0.04 7.75 7.93 1al8A1 ILE 354 H 0.10 0.34 -0.29 -0.55 8.25 7.85 1al8A1 ILE 354 HA 0.08 0.19 0.79 -0.75 4.18 4.49 1al8A1 ILE 354 HB -0.08 -0.05 -0.03 -0.04 1.89 1.69 1al8A1 ILE 354 HG12 0.05 0.07 -0.06 -0.04 1.49 1.52 1al8A1 ILE 354 HG13 -0.07 -0.05 -0.25 -0.04 1.21 0.80 1al8A1 ILE 354 HG23 0.21 -0.02 -0.25 -0.04 0.93 0.82 1al8A1 ILE 354 HD13 -0.02 -0.03 -0.12 -0.04 0.88 0.67 1al8A1 ALA 355 H -0.12 0.60 0.06 -0.55 8.40 8.39 1al8A1 ALA 355 HA -0.15 0.13 0.79 -0.75 4.34 4.36 1al8A1 ALA 355 HB3 -0.08 -0.01 0.00 -0.04 1.41 1.28 1al8A1 ALA 356 H -0.42 0.19 0.01 -0.55 8.40 7.64 1al8A1 ALA 356 HA -0.49 0.11 0.62 -0.75 4.34 3.82 1al8A1 ALA 356 HB3 -1.72 0.02 0.06 -0.04 1.41 -0.28 1al8A1 ASP 357 H -0.33 0.16 0.18 -0.55 8.40 7.87 1al8A1 ASP 357 HA -0.05 0.14 0.42 -0.75 4.63 4.38 1al8A1 ASP 357 HB2 0.06 0.12 0.20 -0.04 2.71 3.05 1al8A1 ASP 357 HB3 0.34 -0.09 0.05 -0.04 2.70 2.96 1al8A1 TRP 358 H -0.35 -0.01 -0.52 -0.55 7.97 6.54 1al8A1 TRP 358 HA 0.01 0.20 0.75 -0.75 4.62 4.82 1al8A1 TRP 358 HB2 0.01 0.03 0.15 -0.04 3.23 3.37 1al8A1 TRP 358 HB3 0.01 -0.04 0.01 -0.04 3.23 3.17 1al8A1 TRP 358 HD1 0.00 0.04 -0.08 -0.04 7.22 7.14 1al8A1 TRP 358 HE1 0.00 0.02 -0.04 -0.04 10.20 10.14 1al8A1 TRP 358 HE3 -0.00 -0.03 -0.03 -0.04 7.59 7.49 1al8A1 TRP 358 HZ2 -0.01 0.01 0.02 -0.04 7.44 7.42 1al8A1 TRP 358 HZ3 -0.03 -0.02 0.01 -0.04 7.13 7.04 1al8A1 TRP 358 HH2 -0.04 0.11 0.05 -0.04 7.19 7.28 1al8A1 ASP 359 H -0.23 0.68 -0.36 -0.55 8.40 7.95 1al8A1 ASP 359 HA -0.05 0.17 0.62 -0.75 4.63 4.61 1al8A1 ASP 359 HB2 -0.25 0.17 0.06 -0.04 2.71 2.65 1al8A1 ASP 359 HB3 -0.13 0.03 0.08 -0.04 2.70 2.64