============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. HIS 10 0.900 13.373 -13.775 34.066 -99.200 -91.000 TYR 31 0.840 29.084 -14.532 38.032 -99.200 -91.000 TYR 36 0.840 26.071 -17.989 32.857 -99.200 -91.000 TYR 37 0.840 24.455 -16.877 25.163 -99.200 -91.000 PHE 38 1.000 19.191 -14.598 31.345 -99.200 -91.000 TRP 40 1.040 12.717 -11.360 28.275 -99.200 -91.000 TRP6 40 1.020 15.047 -11.027 28.661 -99.200 -91.000 TYR 42 0.840 6.085 -12.567 19.437 -99.200 -91.000 PHE 57 1.000 18.094 -8.687 18.474 -99.200 -91.000 PHE 66 1.000 31.901 -6.253 15.975 -99.200 -91.000 TYR 89 0.840 47.244 5.341 5.384 -99.200 -91.000 TRP 90 1.040 40.730 9.901 -0.897 -99.200 -91.000 TRP6 90 1.020 38.631 10.463 0.036 -99.200 -91.000 TRP 98 1.040 40.909 17.119 4.113 -99.200 -91.000 TRP6 98 1.020 39.987 15.608 5.654 -99.200 -91.000 HIS 105 0.900 44.143 14.625 14.697 -99.200 -91.000 TYR 109 0.840 33.993 9.332 17.594 -99.200 -91.000 PHE 131 1.000 31.352 14.949 3.882 -99.200 -91.000 TYR 132 0.840 35.106 12.542 4.281 -99.200 -91.000 TRP 135 1.040 34.702 19.126 7.916 -99.200 -91.000 TRP6 135 1.020 36.834 18.755 8.916 -99.200 -91.000 TRP 139 1.040 35.784 23.513 17.262 -99.200 -91.000 TRP6 139 1.020 34.212 21.746 17.149 -99.200 -91.000 TYR 147 0.840 29.216 8.660 18.168 -99.200 -91.000 PHE 155 1.000 40.998 4.359 11.959 -99.200 -91.000 PHE 167 1.000 35.124 -1.660 7.433 -99.200 -91.000 PHE 176 1.000 32.594 -9.733 11.151 -99.200 -91.000 HIS 183 0.900 25.537 -18.100 12.544 -99.200 -91.000 TRP 185 1.040 26.186 -12.823 8.760 -99.200 -91.000 TRP6 185 1.020 27.315 -14.046 7.129 -99.200 -91.000 TYR 196 0.840 18.421 -7.893 9.034 -99.200 -91.000 TRP 198 1.040 11.079 -7.686 9.350 -99.200 -91.000 TRP6 198 1.020 11.539 -6.141 7.646 -99.200 -91.000 TYR 200 0.840 8.900 -4.517 14.584 -99.200 -91.000 HIS 207 0.900 15.575 -5.640 8.022 -99.200 -91.000 TYR 218 0.840 25.234 3.642 9.216 -99.200 -91.000 TRP 230 1.040 32.534 -7.210 19.677 -99.200 -91.000 TRP6 230 1.020 34.635 -7.060 18.668 -99.200 -91.000 TYR 256 0.840 44.365 5.500 21.321 -99.200 -91.000 TRP 257 1.040 41.699 11.713 21.545 -99.200 -91.000 TRP6 257 1.020 43.141 13.559 21.053 -99.200 -91.000 TYR 263 0.840 40.269 7.974 31.048 -99.200 -91.000 TRP 268 1.040 35.992 -1.798 22.517 -99.200 -91.000 TRP6 268 1.020 33.885 -2.622 23.080 -99.200 -91.000 TRP 273 1.040 34.970 -1.700 38.720 -99.200 -91.000 TRP6 273 1.020 32.682 -1.548 38.198 -99.200 -91.000 TRP 309 1.040 30.847 0.743 32.194 -99.200 -91.000 TRP6 309 1.020 29.260 -0.555 33.424 -99.200 -91.000 HIS 311 0.900 30.126 2.869 28.285 -99.200 -91.000 PHE 319 1.000 17.079 -3.850 14.356 -99.200 -91.000 TYR 322 0.840 25.407 -0.092 27.500 -99.200 -91.000 PHE 325 1.000 34.639 -5.127 27.463 -99.200 -91.000 TYR 341 0.840 16.170 0.363 25.184 -99.200 -91.000 TRP 351 1.040 24.412 0.733 38.328 -99.200 -91.000 TRP6 351 1.020 26.710 0.551 38.820 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2blsA1 ALA 4 HA -0.07 0.03 0.22 -0.75 4.34 3.76 2blsA1 ALA 4 HB3 0.02 -0.02 0.02 -0.04 1.41 1.39 2blsA1 PRO 5 HA -0.08 0.07 0.52 -0.51 4.44 4.44 2blsA1 PRO 5 HB2 -0.24 -0.10 -0.00 -0.04 2.28 1.89 2blsA1 PRO 5 HB3 -0.13 0.04 0.12 -0.04 2.02 2.01 2blsA1 PRO 5 HG2 -0.51 0.05 0.05 -0.04 2.03 1.57 2blsA1 PRO 5 HG3 -0.17 0.08 0.06 -0.04 2.03 1.96 2blsA1 PRO 5 HD2 -0.90 0.08 0.14 -0.04 3.68 2.95 2blsA1 PRO 5 HD3 -0.31 0.19 0.12 -0.04 3.65 3.61 2blsA1 GLN 6 H -0.05 0.16 0.20 -0.55 8.47 8.24 2blsA1 GLN 6 HA -0.00 0.12 0.43 -0.75 4.36 4.16 2blsA1 GLN 6 HB2 -0.03 -0.05 0.21 -0.04 2.15 2.24 2blsA1 GLN 6 HB3 -0.02 0.02 0.01 -0.04 2.02 2.00 2blsA1 GLN 6 HG2 -0.00 0.03 0.08 -0.04 2.40 2.47 2blsA1 GLN 6 HG3 -0.01 0.04 0.12 -0.04 2.39 2.49 2blsA1 GLN 6 HE21 -0.01 0.02 0.02 -0.04 6.97 6.96 2blsA1 GLN 6 HE22 -0.02 -0.04 0.06 -0.04 7.69 7.65 2blsA1 GLN 7 H -0.07 0.15 -0.04 -0.55 8.47 7.96 2blsA1 GLN 7 HA -0.04 0.01 0.25 -0.75 4.36 3.81 2blsA1 GLN 7 HB2 -0.05 0.01 0.10 -0.04 2.15 2.17 2blsA1 GLN 7 HB3 -0.11 -0.02 0.05 -0.04 2.02 1.91 2blsA1 GLN 7 HG2 -0.16 0.03 -0.21 -0.04 2.40 2.02 2blsA1 GLN 7 HG3 -0.09 -0.03 -0.24 -0.04 2.39 1.98 2blsA1 GLN 7 HE21 -0.00 0.18 0.07 -0.04 6.97 7.17 2blsA1 GLN 7 HE22 -0.05 -0.08 -0.00 -0.04 7.69 7.52 2blsA1 ILE 8 H -0.14 0.21 -0.90 -0.55 8.25 6.87 2blsA1 ILE 8 HA -0.12 0.14 0.59 -0.75 4.18 4.04 2blsA1 ILE 8 HB -0.14 0.03 0.02 -0.04 1.89 1.77 2blsA1 ILE 8 HG12 -0.37 -0.00 -0.04 -0.04 1.49 1.04 2blsA1 ILE 8 HG13 0.08 0.07 -0.18 -0.04 1.21 1.14 2blsA1 ILE 8 HG23 -0.50 0.00 -0.07 -0.04 0.93 0.32 2blsA1 ILE 8 HD13 0.31 -0.02 -0.15 -0.04 0.88 0.98 2blsA1 ASN 9 H 0.02 0.51 0.15 -0.55 8.53 8.66 2blsA1 ASN 9 HA 0.17 0.02 0.34 -0.75 4.76 4.54 2blsA1 ASN 9 HB2 0.08 0.11 0.25 -0.04 2.88 3.28 2blsA1 ASN 9 HB3 0.18 -0.08 -0.02 -0.04 2.79 2.83 2blsA1 ASN 9 HD21 0.07 0.04 -0.04 -0.04 7.03 7.06 2blsA1 ASN 9 HD22 0.05 0.01 -0.27 -0.04 7.74 7.49 2blsA1 ASP 10 H 0.01 0.58 -0.46 -0.55 8.40 7.98 2blsA1 ASP 10 HA 0.08 0.01 0.40 -0.75 4.63 4.37 2blsA1 ASP 10 HB2 -0.01 0.06 -0.07 -0.04 2.71 2.65 2blsA1 ASP 10 HB3 0.01 0.02 -0.05 -0.04 2.70 2.63 2blsA1 ILE 11 H -0.03 0.55 -0.03 -0.55 8.25 8.19 2blsA1 ILE 11 HA -0.02 -0.02 0.27 -0.75 4.18 3.66 2blsA1 ILE 11 HB -0.04 -0.04 0.04 -0.04 1.89 1.81 2blsA1 ILE 11 HG12 -0.09 0.10 -0.12 -0.04 1.49 1.34 2blsA1 ILE 11 HG13 -0.05 -0.09 -0.04 -0.04 1.21 0.98 2blsA1 ILE 11 HG23 -0.04 0.15 0.13 -0.04 0.93 1.13 2blsA1 ILE 11 HD13 -0.07 0.10 0.17 -0.04 0.88 1.03 2blsA1 VAL 12 H -0.12 0.44 -0.76 -0.55 8.24 7.25 2blsA1 VAL 12 HA -0.15 0.01 0.27 -0.75 4.13 3.51 2blsA1 VAL 12 HB -0.69 0.07 0.11 -0.04 2.12 1.57 2blsA1 VAL 12 HG13 -0.50 -0.04 -0.15 -0.04 0.97 0.25 2blsA1 VAL 12 HG23 -0.52 0.09 -0.07 -0.04 0.95 0.41 2blsA1 HIS 13 H 0.03 0.77 0.08 -0.55 8.41 8.74 2blsA1 HIS 13 HA 0.19 -0.07 0.26 -0.75 4.63 4.26 2blsA1 HIS 13 HB2 0.06 0.10 0.18 -0.04 3.26 3.56 2blsA1 HIS 13 HB3 0.09 -0.06 0.00 -0.04 3.20 3.19 2blsA1 HIS 13 HD2 0.33 -0.04 0.02 -0.04 6.97 7.23 2blsA1 HIS 13 HE1 0.15 -0.01 0.03 -0.04 7.75 7.87 2blsA1 ARG 14 H 0.08 0.66 -0.21 -0.55 8.46 8.44 2blsA1 ARG 14 HA 0.05 -0.04 0.31 -0.75 4.34 3.91 2blsA1 ARG 14 HB2 0.02 0.19 0.04 -0.04 1.90 2.11 2blsA1 ARG 14 HB3 0.01 0.03 -0.24 -0.04 1.80 1.56 2blsA1 ARG 14 HG2 0.02 -0.04 -0.06 -0.04 1.67 1.55 2blsA1 ARG 14 HG3 0.03 -0.05 -0.01 -0.04 1.67 1.60 2blsA1 ARG 14 HD2 0.01 0.01 -0.21 -0.04 3.22 2.99 2blsA1 ARG 14 HD3 0.01 -0.03 -0.09 -0.04 3.22 3.07 2blsA1 THR 15 H -0.02 0.59 -0.24 -0.55 8.28 8.07 2blsA1 THR 15 HA -0.02 0.07 0.73 -0.75 4.39 4.42 2blsA1 THR 15 HB -0.04 0.13 0.19 -0.04 4.32 4.57 2blsA1 THR 15 HG23 0.00 -0.02 -0.01 -0.04 1.22 1.16 2blsA1 ILE 16 H -0.12 0.74 0.12 -0.55 8.25 8.44 2blsA1 ILE 16 HA -0.25 0.01 0.42 -0.75 4.18 3.60 2blsA1 ILE 16 HB -0.50 0.08 -0.04 -0.04 1.89 1.40 2blsA1 ILE 16 HG12 -0.13 0.07 0.03 -0.04 1.49 1.41 2blsA1 ILE 16 HG13 -0.12 -0.01 -0.07 -0.04 1.21 0.96 2blsA1 ILE 16 HG23 -1.34 -0.02 -0.16 -0.04 0.93 -0.63 2blsA1 ILE 16 HD13 -0.12 -0.01 -0.13 -0.04 0.88 0.58 2blsA1 THR 17 H -0.10 0.44 -0.19 -0.55 8.28 7.89 2blsA1 THR 17 HA -0.22 0.02 0.47 -0.75 4.39 3.91 2blsA1 THR 17 HB 0.05 0.09 0.08 -0.04 4.32 4.50 2blsA1 THR 17 HG23 0.10 -0.03 -0.00 -0.04 1.22 1.24 2blsA1 PRO 18 HA -0.04 0.04 0.42 -0.51 4.44 4.35 2blsA1 PRO 18 HB2 -0.04 0.02 -0.05 -0.04 2.28 2.17 2blsA1 PRO 18 HB3 -0.02 -0.02 0.07 -0.04 2.02 2.01 2blsA1 PRO 18 HG2 -0.02 0.12 0.13 -0.04 2.03 2.22 2blsA1 PRO 18 HG3 -0.01 0.01 0.10 -0.04 2.03 2.09 2blsA1 PRO 18 HD2 -0.08 0.14 -0.73 -0.04 3.68 2.97 2blsA1 PRO 18 HD3 -0.02 0.19 -0.01 -0.04 3.65 3.77 2blsA1 LEU 19 H -0.13 0.35 -0.32 -0.55 8.37 7.73 2blsA1 LEU 19 HA -0.11 -0.01 0.34 -0.75 4.35 3.81 2blsA1 LEU 19 HB2 -0.12 0.10 0.09 -0.04 1.64 1.67 2blsA1 LEU 19 HB3 -0.24 0.09 0.13 -0.04 1.64 1.58 2blsA1 LEU 19 HG -0.38 0.00 -0.34 -0.04 1.64 0.89 2blsA1 LEU 19 HD13 -0.18 -0.02 -0.06 -0.04 0.93 0.62 2blsA1 LEU 19 HD23 -0.07 -0.01 -0.11 -0.04 0.89 0.66 2blsA1 ILE 20 H -0.26 0.65 -0.19 -0.55 8.25 7.90 2blsA1 ILE 20 HA -0.24 -0.06 0.34 -0.75 4.18 3.47 2blsA1 ILE 20 HB -0.23 0.08 0.08 -0.04 1.89 1.78 2blsA1 ILE 20 HG12 -0.36 -0.11 -0.08 -0.04 1.49 0.89 2blsA1 ILE 20 HG13 -0.54 0.52 0.09 -0.04 1.21 1.25 2blsA1 ILE 20 HG23 -0.10 -0.04 -0.16 -0.04 0.93 0.60 2blsA1 ILE 20 HD13 -0.63 -0.03 -0.17 -0.04 0.88 0.01 2blsA1 GLU 21 H -0.11 0.66 -0.13 -0.55 8.60 8.47 2blsA1 GLU 21 HA -0.05 0.01 0.36 -0.75 4.29 3.86 2blsA1 GLU 21 HB2 -0.04 0.01 0.07 -0.04 2.09 2.09 2blsA1 GLU 21 HB3 -0.03 -0.06 0.04 -0.04 1.99 1.90 2blsA1 GLU 21 HG2 -0.05 0.67 0.14 -0.04 2.34 3.05 2blsA1 GLU 21 HG3 -0.01 -0.10 -0.06 -0.04 2.34 2.13 2blsA1 GLN 22 H -0.07 0.79 -0.10 -0.55 8.47 8.55 2blsA1 GLN 22 HA -0.03 -0.03 0.36 -0.75 4.36 3.91 2blsA1 GLN 22 HB2 -0.07 0.19 0.19 -0.04 2.15 2.42 2blsA1 GLN 22 HB3 -0.04 -0.05 -0.12 -0.04 2.02 1.77 2blsA1 GLN 22 HG2 -0.02 -0.06 -0.01 -0.04 2.40 2.27 2blsA1 GLN 22 HG3 -0.02 -0.04 0.02 -0.04 2.39 2.31 2blsA1 GLN 22 HE21 -0.01 -0.03 -0.10 -0.04 6.97 6.78 2blsA1 GLN 22 HE22 -0.02 -0.01 -0.06 -0.04 7.69 7.56 2blsA1 GLN 23 H -0.12 0.71 -0.02 -0.55 8.47 8.49 2blsA1 GLN 23 HA -0.03 0.05 0.61 -0.75 4.36 4.23 2blsA1 GLN 23 HB2 -0.31 0.02 -0.01 -0.04 2.15 1.82 2blsA1 GLN 23 HB3 -0.11 -0.08 0.04 -0.04 2.02 1.83 2blsA1 GLN 23 HG2 -0.16 0.13 0.08 -0.04 2.40 2.41 2blsA1 GLN 23 HG3 -0.42 -0.08 -0.06 -0.04 2.39 1.79 2blsA1 GLN 23 HE21 0.08 -0.05 0.02 -0.04 6.97 6.98 2blsA1 GLN 23 HE22 0.07 0.05 0.06 -0.04 7.69 7.83 2blsA1 LYS 24 H -0.07 0.37 -0.54 -0.55 8.42 7.62 2blsA1 LYS 24 HA -0.05 0.05 0.25 -0.75 4.32 3.82 2blsA1 LYS 24 HB2 -0.02 0.16 0.20 -0.04 1.87 2.17 2blsA1 LYS 24 HB3 -0.04 -0.13 0.16 -0.04 1.79 1.74 2blsA1 LYS 24 HG2 -0.03 0.18 -0.11 -0.04 1.46 1.46 2blsA1 LYS 24 HG3 -0.02 0.08 -0.39 -0.04 1.46 1.09 2blsA1 LYS 24 HD2 -0.02 -0.04 -0.03 -0.04 1.69 1.56 2blsA1 LYS 24 HD3 -0.02 -0.07 -0.00 -0.04 1.68 1.54 2blsA1 LYS 24 HE2 -0.02 -0.07 -0.00 -0.04 2.99 2.86 2blsA1 LYS 24 HE3 -0.03 -0.06 0.00 -0.04 2.99 2.86 2blsA1 ILE 25 H -0.10 0.24 -0.15 -0.55 8.25 7.69 2blsA1 ILE 25 HA -0.00 0.09 0.39 -0.75 4.18 3.91 2blsA1 ILE 25 HB -0.13 -0.03 0.04 -0.04 1.89 1.72 2blsA1 ILE 25 HG12 -0.12 0.01 -0.13 -0.04 1.49 1.20 2blsA1 ILE 25 HG13 -0.24 0.01 -0.19 -0.04 1.21 0.75 2blsA1 ILE 25 HG23 0.04 -0.07 -0.32 -0.04 0.93 0.54 2blsA1 ILE 25 HD13 -0.70 -0.02 -0.18 -0.04 0.88 -0.07 2blsA1 PRO 26 HA -0.00 0.07 0.42 -0.51 4.44 4.41 2blsA1 PRO 26 HB2 -0.02 0.16 0.09 -0.04 2.28 2.47 2blsA1 PRO 26 HB3 -0.26 -0.07 0.10 -0.04 2.02 1.75 2blsA1 PRO 26 HG2 -0.03 0.12 0.13 -0.04 2.03 2.22 2blsA1 PRO 26 HG3 -0.24 0.01 0.10 -0.04 2.03 1.85 2blsA1 PRO 26 HD2 0.08 0.03 0.11 -0.04 3.68 3.86 2blsA1 PRO 26 HD3 -0.01 0.47 0.39 -0.04 3.65 4.47 2blsA1 GLY 27 H 0.18 0.17 0.05 -0.55 8.43 8.28 2blsA1 GLY 27 HA2 0.27 0.17 0.84 -0.51 4.01 4.78 2blsA1 GLY 27 HA3 0.28 0.10 0.17 -0.51 4.01 4.05 2blsA1 MET 28 H 0.40 0.60 0.29 -0.55 8.47 9.22 2blsA1 MET 28 HA 0.30 0.34 0.80 -0.75 4.52 5.21 2blsA1 MET 28 HB2 0.08 0.03 -0.19 -0.04 2.15 2.02 2blsA1 MET 28 HB3 0.09 -0.05 -0.09 -0.04 2.03 1.93 2blsA1 MET 28 HG2 0.14 -0.03 -0.30 -0.04 2.63 2.40 2blsA1 MET 28 HG3 0.10 0.05 -0.03 -0.04 2.56 2.65 2blsA1 MET 28 HE3 0.07 -0.01 -0.14 -0.04 2.10 1.98 2blsA1 ALA 29 H 0.07 0.53 0.40 -0.55 8.40 8.85 2blsA1 ALA 29 HA 0.45 0.26 1.09 -0.75 4.34 5.38 2blsA1 ALA 29 HB3 0.26 -0.03 0.08 -0.04 1.41 1.69 2blsA1 VAL 30 H 0.46 1.03 0.45 -0.55 8.24 9.63 2blsA1 VAL 30 HA 0.28 0.36 1.20 -0.75 4.13 5.21 2blsA1 VAL 30 HB 0.74 -0.05 0.02 -0.04 2.12 2.79 2blsA1 VAL 30 HG13 0.27 0.00 -0.26 -0.04 0.97 0.94 2blsA1 VAL 30 HG23 0.26 -0.02 -0.17 -0.04 0.95 0.98 2blsA1 ALA 31 H 0.22 0.46 0.38 -0.55 8.40 8.90 2blsA1 ALA 31 HA 0.14 0.41 1.18 -0.75 4.34 5.31 2blsA1 ALA 31 HB3 0.07 -0.04 -0.06 -0.04 1.41 1.34 2blsA1 VAL 32 H 0.11 0.66 0.41 -0.55 8.24 8.87 2blsA1 VAL 32 HA 0.11 0.32 1.45 -0.75 4.13 5.26 2blsA1 VAL 32 HB 0.26 -0.05 0.12 -0.04 2.12 2.41 2blsA1 VAL 32 HG13 0.12 0.03 -0.14 -0.04 0.97 0.94 2blsA1 VAL 32 HG23 0.13 -0.01 -0.18 -0.04 0.95 0.85 2blsA1 ILE 33 H 0.05 0.68 0.20 -0.55 8.25 8.64 2blsA1 ILE 33 HA 0.04 0.42 0.77 -0.75 4.18 4.66 2blsA1 ILE 33 HB -0.06 -0.10 -0.03 -0.04 1.89 1.66 2blsA1 ILE 33 HG12 -0.08 0.05 -0.23 -0.04 1.49 1.19 2blsA1 ILE 33 HG13 -0.07 -0.01 -0.37 -0.04 1.21 0.71 2blsA1 ILE 33 HG23 -0.08 0.01 -0.46 -0.04 0.93 0.36 2blsA1 ILE 33 HD13 -0.01 -0.05 -0.36 -0.04 0.88 0.42 2blsA1 TYR 34 H 0.30 0.82 0.28 -0.55 8.29 9.13 2blsA1 TYR 34 HA 0.01 0.17 1.06 -0.75 4.56 5.04 2blsA1 TYR 34 HB2 0.05 0.01 -0.11 -0.04 3.06 2.97 2blsA1 TYR 34 HB3 0.23 0.02 0.12 -0.04 2.98 3.32 2blsA1 TYR 34 HD2 0.01 0.04 -0.05 -0.04 7.15 7.11 2blsA1 TYR 34 HE2 -0.02 -0.06 -0.00 -0.04 6.85 6.73 2blsA1 GLN 35 H -0.46 0.27 0.16 -0.55 8.47 7.90 2blsA1 GLN 35 HA -0.24 0.13 0.40 -0.75 4.36 3.89 2blsA1 GLN 35 HB2 -0.21 -0.02 -0.19 -0.04 2.15 1.69 2blsA1 GLN 35 HB3 -0.09 -0.01 0.32 -0.04 2.02 2.20 2blsA1 GLN 35 HG2 -0.18 0.03 0.09 -0.04 2.40 2.30 2blsA1 GLN 35 HG3 -0.49 0.02 0.08 -0.04 2.39 1.96 2blsA1 GLN 35 HE21 0.08 -0.05 0.01 -0.04 6.97 6.98 2blsA1 GLN 35 HE22 -0.18 0.02 0.02 -0.04 7.69 7.51 2blsA1 GLY 36 H -0.10 0.39 -0.31 -0.55 8.43 7.87 2blsA1 GLY 36 HA2 -0.09 -0.02 0.21 -0.51 4.01 3.60 2blsA1 GLY 36 HA3 -0.07 0.09 0.47 -0.51 4.01 4.00 2blsA1 LYS 37 H 0.05 0.73 -0.22 -0.55 8.42 8.42 2blsA1 LYS 37 HA -0.12 0.24 1.14 -0.75 4.32 4.82 2blsA1 LYS 37 HB2 -0.07 -0.04 0.01 -0.04 1.87 1.73 2blsA1 LYS 37 HB3 0.05 0.06 0.11 -0.04 1.79 1.96 2blsA1 LYS 37 HG2 -0.89 -0.07 -0.14 -0.04 1.46 0.31 2blsA1 LYS 37 HG3 -0.56 0.21 0.05 -0.04 1.46 1.12 2blsA1 LYS 37 HD2 -0.09 -0.03 0.03 -0.04 1.69 1.56 2blsA1 LYS 37 HD3 0.00 -0.06 0.01 -0.04 1.68 1.60 2blsA1 LYS 37 HE2 -0.06 -0.08 0.03 -0.04 2.99 2.84 2blsA1 LYS 37 HE3 -0.23 0.01 0.04 -0.04 2.99 2.76 2blsA1 PRO 38 HA -0.24 0.36 0.73 -0.51 4.44 4.78 2blsA1 PRO 38 HB2 -0.90 -0.06 -0.17 -0.04 2.28 1.11 2blsA1 PRO 38 HB3 -0.26 -0.01 -0.07 -0.04 2.02 1.64 2blsA1 PRO 38 HG2 -0.03 -0.02 0.05 -0.04 2.03 1.98 2blsA1 PRO 38 HG3 -0.03 0.03 -0.01 -0.04 2.03 1.99 2blsA1 PRO 38 HD2 -0.20 0.07 0.26 -0.04 3.68 3.77 2blsA1 PRO 38 HD3 -0.12 0.29 0.23 -0.04 3.65 4.00 2blsA1 TYR 39 H -0.27 0.20 0.26 -0.55 8.29 7.93 2blsA1 TYR 39 HA -0.27 0.06 0.76 -0.75 4.56 4.35 2blsA1 TYR 39 HB2 0.04 -0.03 0.23 -0.04 3.06 3.26 2blsA1 TYR 39 HB3 -0.09 0.00 0.05 -0.04 2.98 2.91 2blsA1 TYR 39 HD2 -0.03 0.18 0.07 -0.04 7.15 7.33 2blsA1 TYR 39 HE2 0.06 0.03 0.03 -0.04 6.85 6.92 2blsA1 TYR 40 H -0.14 0.19 0.19 -0.55 8.29 7.98 2blsA1 TYR 40 HA 0.04 0.30 1.11 -0.75 4.56 5.26 2blsA1 TYR 40 HB2 -0.14 0.00 0.06 -0.04 3.06 2.94 2blsA1 TYR 40 HB3 -0.04 -0.02 -0.07 -0.04 2.98 2.81 2blsA1 TYR 40 HD2 -0.02 0.03 -0.10 -0.04 7.15 7.03 2blsA1 TYR 40 HE2 -0.02 0.13 -0.16 -0.04 6.85 6.76 2blsA1 PHE 41 H 0.28 0.80 0.50 -0.55 8.34 9.36 2blsA1 PHE 41 HA -0.25 0.14 0.99 -0.75 4.62 4.75 2blsA1 PHE 41 HB2 0.09 -0.05 0.03 -0.04 3.15 3.18 2blsA1 PHE 41 HB3 -1.13 0.01 -0.06 -0.04 3.06 1.85 2blsA1 PHE 41 HD2 -0.10 0.05 -0.13 -0.04 7.28 7.05 2blsA1 PHE 41 HE2 0.03 -0.01 -0.12 -0.04 7.38 7.24 2blsA1 PHE 41 HZ -0.02 -0.04 -0.25 -0.04 7.32 6.98 2blsA1 THR 42 H -0.49 0.28 0.24 -0.55 8.28 7.75 2blsA1 THR 42 HA 0.22 0.26 1.01 -0.75 4.39 5.12 2blsA1 THR 42 HB -0.05 -0.11 -0.12 -0.04 4.32 4.00 2blsA1 THR 42 HG23 -0.02 -0.00 -0.08 -0.04 1.22 1.07 2blsA1 TRP 43 H 0.42 0.48 0.36 -0.55 7.97 8.69 2blsA1 TRP 43 HA 0.09 0.09 0.82 -0.75 4.62 4.87 2blsA1 TRP 43 HB2 0.11 -0.03 -0.02 -0.04 3.23 3.26 2blsA1 TRP 43 HB3 0.10 0.03 -0.13 -0.04 3.23 3.18 2blsA1 TRP 43 HD1 0.10 -0.01 -0.02 -0.04 7.22 7.25 2blsA1 TRP 43 HE1 0.09 -0.01 -0.08 -0.04 10.20 10.16 2blsA1 TRP 43 HE3 0.13 0.15 -0.39 -0.04 7.59 7.44 2blsA1 TRP 43 HZ2 -0.40 0.00 -0.21 -0.04 7.44 6.80 2blsA1 TRP 43 HZ3 0.14 -0.00 -0.31 -0.04 7.13 6.91 2blsA1 TRP 43 HH2 -0.21 0.02 -0.17 -0.04 7.19 6.79 2blsA1 GLY 44 H 0.27 0.11 0.19 -0.55 8.43 8.45 2blsA1 GLY 44 HA2 0.35 0.03 0.40 -0.51 4.01 4.28 2blsA1 GLY 44 HA3 0.29 0.26 0.69 -0.51 4.01 4.75 2blsA1 TYR 45 H 0.39 1.01 0.43 -0.55 8.29 9.58 2blsA1 TYR 45 HA 0.09 0.13 1.03 -0.75 4.56 5.05 2blsA1 TYR 45 HB2 0.00 0.00 -0.03 -0.04 3.06 3.00 2blsA1 TYR 45 HB3 0.05 -0.07 -0.46 -0.04 2.98 2.47 2blsA1 TYR 45 HD2 0.05 0.02 -0.13 -0.04 7.15 7.05 2blsA1 TYR 45 HE2 0.04 -0.00 -0.05 -0.04 6.85 6.79 2blsA1 ALA 46 H 0.09 0.65 0.14 -0.55 8.40 8.74 2blsA1 ALA 46 HA 0.09 0.10 0.53 -0.75 4.34 4.31 2blsA1 ALA 46 HB3 0.04 -0.01 -0.14 -0.04 1.41 1.26 2blsA1 ASP 47 H 0.21 0.43 0.04 -0.55 8.40 8.53 2blsA1 ASP 47 HA 0.38 0.16 0.81 -0.75 4.63 5.22 2blsA1 ASP 47 HB2 0.29 0.17 -0.06 -0.04 2.71 3.07 2blsA1 ASP 47 HB3 0.19 -0.09 0.10 -0.04 2.70 2.86 2blsA1 ILE 48 H 0.26 0.24 -0.03 -0.55 8.25 8.18 2blsA1 ILE 48 HA 0.03 0.15 0.48 -0.75 4.18 4.08 2blsA1 ILE 48 HB -0.16 -0.01 0.13 -0.04 1.89 1.81 2blsA1 ILE 48 HG12 -0.28 0.03 0.01 -0.04 1.49 1.21 2blsA1 ILE 48 HG13 -0.08 0.01 -0.13 -0.04 1.21 0.97 2blsA1 ILE 48 HG23 -0.20 0.01 -0.08 -0.04 0.93 0.62 2blsA1 ILE 48 HD13 -0.77 0.02 0.00 -0.04 0.88 0.08 2blsA1 ALA 49 H 0.00 0.11 0.02 -0.55 8.40 7.98 2blsA1 ALA 49 HA -0.03 0.17 0.42 -0.75 4.34 4.14 2blsA1 ALA 49 HB3 -0.05 0.02 0.09 -0.04 1.41 1.43 2blsA1 LYS 50 H 0.08 -0.00 -0.45 -0.55 8.42 7.49 2blsA1 LYS 50 HA 0.05 0.17 0.64 -0.75 4.32 4.43 2blsA1 LYS 50 HB2 0.12 -0.05 0.03 -0.04 1.87 1.92 2blsA1 LYS 50 HB3 0.08 0.04 0.12 -0.04 1.79 1.99 2blsA1 LYS 50 HG2 0.07 0.02 0.00 -0.04 1.46 1.51 2blsA1 LYS 50 HG3 0.04 0.01 -0.11 -0.04 1.46 1.36 2blsA1 LYS 50 HD2 0.15 -0.02 -0.01 -0.04 1.69 1.77 2blsA1 LYS 50 HD3 0.13 0.04 -0.02 -0.04 1.68 1.78 2blsA1 LYS 50 HE2 0.02 0.02 -0.03 -0.04 2.99 2.96 2blsA1 LYS 50 HE3 -0.03 -0.07 -0.06 -0.04 2.99 2.79 2blsA1 LYS 51 H 0.13 0.36 -0.61 -0.55 8.42 7.74 2blsA1 LYS 51 HA 0.43 0.10 0.33 -0.75 4.32 4.43 2blsA1 LYS 51 HB2 0.12 0.05 0.02 -0.04 1.87 2.03 2blsA1 LYS 51 HB3 0.29 -0.07 0.20 -0.04 1.79 2.17 2blsA1 LYS 51 HG2 0.10 -0.07 -0.01 -0.04 1.46 1.44 2blsA1 LYS 51 HG3 0.09 0.04 0.04 -0.04 1.46 1.60 2blsA1 LYS 51 HD2 0.02 0.01 -0.04 -0.04 1.69 1.64 2blsA1 LYS 51 HD3 0.07 -0.16 -0.63 -0.04 1.68 0.92 2blsA1 LYS 51 HE2 0.05 -0.03 -0.08 -0.04 2.99 2.89 2blsA1 LYS 51 HE3 0.03 -0.07 -0.02 -0.04 2.99 2.89 2blsA1 GLN 52 H 0.18 0.14 -0.29 -0.55 8.47 7.95 2blsA1 GLN 52 HA 0.02 0.24 0.81 -0.75 4.36 4.67 2blsA1 GLN 52 HB2 0.09 -0.22 0.03 -0.04 2.15 2.02 2blsA1 GLN 52 HB3 0.04 0.08 0.02 -0.04 2.02 2.13 2blsA1 GLN 52 HG2 0.12 -0.13 -0.12 -0.04 2.40 2.22 2blsA1 GLN 52 HG3 0.10 0.02 -0.02 -0.04 2.39 2.44 2blsA1 GLN 52 HE21 0.05 -0.11 -0.02 -0.04 6.97 6.85 2blsA1 GLN 52 HE22 0.08 0.67 0.05 -0.04 7.69 8.45 2blsA1 PRO 53 HA -0.39 0.24 0.52 -0.51 4.44 4.30 2blsA1 PRO 53 HB2 -0.08 0.08 -0.47 -0.04 2.28 1.77 2blsA1 PRO 53 HB3 -0.18 0.04 0.04 -0.04 2.02 1.87 2blsA1 PRO 53 HG2 -0.05 -0.05 -0.04 -0.04 2.03 1.85 2blsA1 PRO 53 HG3 -0.07 0.04 0.05 -0.04 2.03 2.00 2blsA1 PRO 53 HD2 -0.03 0.04 0.22 -0.04 3.68 3.87 2blsA1 PRO 53 HD3 -0.07 0.36 0.34 -0.04 3.65 4.25 2blsA1 VAL 54 H -0.02 0.55 0.11 -0.55 8.24 8.33 2blsA1 VAL 54 HA 0.06 0.02 0.38 -0.75 4.13 3.84 2blsA1 VAL 54 HB 0.20 0.04 0.01 -0.04 2.12 2.32 2blsA1 VAL 54 HG13 0.36 0.00 -0.22 -0.04 0.97 1.08 2blsA1 VAL 54 HG23 0.21 -0.06 -0.28 -0.04 0.95 0.78 2blsA1 THR 55 H 0.05 0.12 0.21 -0.55 8.28 8.11 2blsA1 THR 55 HA 0.01 0.23 0.68 -0.75 4.39 4.56 2blsA1 THR 55 HB -0.03 -0.00 0.13 -0.04 4.32 4.39 2blsA1 THR 55 HG23 -0.02 0.09 -0.19 -0.04 1.22 1.07 2blsA1 GLN 56 H -0.04 0.25 0.12 -0.55 8.47 8.24 2blsA1 GLN 56 HA 0.02 0.14 0.51 -0.75 4.36 4.28 2blsA1 GLN 56 HB2 -0.17 0.06 0.04 -0.04 2.15 2.04 2blsA1 GLN 56 HB3 -0.28 -0.07 0.15 -0.04 2.02 1.78 2blsA1 GLN 56 HG2 -0.19 0.01 -0.05 -0.04 2.40 2.13 2blsA1 GLN 56 HG3 -0.08 -0.02 -0.03 -0.04 2.39 2.22 2blsA1 GLN 56 HE21 -0.11 0.05 0.00 -0.04 6.97 6.88 2blsA1 GLN 56 HE22 -0.09 -0.02 0.01 -0.04 7.69 7.55 2blsA1 GLN 57 H -0.02 0.02 -0.56 -0.55 8.47 7.36 2blsA1 GLN 57 HA -0.10 0.15 0.73 -0.75 4.36 4.39 2blsA1 GLN 57 HB2 -0.07 -0.01 -0.02 -0.04 2.15 2.01 2blsA1 GLN 57 HB3 -0.12 0.06 0.08 -0.04 2.02 2.00 2blsA1 GLN 57 HG2 -0.16 0.05 -0.04 -0.04 2.40 2.21 2blsA1 GLN 57 HG3 -0.19 0.04 -0.10 -0.04 2.39 2.09 2blsA1 GLN 57 HE21 -0.11 0.02 -0.08 -0.04 6.97 6.75 2blsA1 GLN 57 HE22 -0.14 0.07 -0.21 -0.04 7.69 7.38 2blsA1 THR 58 H 0.08 0.24 -0.26 -0.55 8.28 7.79 2blsA1 THR 58 HA 0.01 0.25 0.65 -0.75 4.39 4.54 2blsA1 THR 58 HB 0.17 0.07 0.15 -0.04 4.32 4.67 2blsA1 THR 58 HG23 -0.32 0.03 -0.11 -0.04 1.22 0.78 2blsA1 LEU 59 H 0.03 0.76 0.33 -0.55 8.37 8.94 2blsA1 LEU 59 HA 0.18 0.31 0.81 -0.75 4.35 4.90 2blsA1 LEU 59 HB2 0.09 -0.04 0.07 -0.04 1.64 1.71 2blsA1 LEU 59 HB3 0.01 -0.08 -0.21 -0.04 1.64 1.32 2blsA1 LEU 59 HG 0.06 0.07 -0.21 -0.04 1.64 1.51 2blsA1 LEU 59 HD13 -0.14 -0.02 -0.21 -0.04 0.93 0.52 2blsA1 LEU 59 HD23 0.19 -0.04 -0.27 -0.04 0.89 0.74 2blsA1 PHE 60 H 0.39 0.86 0.35 -0.55 8.34 9.39 2blsA1 PHE 60 HA 0.26 0.25 1.00 -0.75 4.62 5.38 2blsA1 PHE 60 HB2 0.19 -0.03 -0.12 -0.04 3.15 3.14 2blsA1 PHE 60 HB3 0.34 0.05 -0.21 -0.04 3.06 3.20 2blsA1 PHE 60 HD2 0.36 0.10 -0.32 -0.04 7.28 7.38 2blsA1 PHE 60 HE2 0.21 -0.03 -0.18 -0.04 7.38 7.34 2blsA1 PHE 60 HZ 0.22 -0.04 -0.29 -0.04 7.32 7.17 2blsA1 GLU 61 H -1.07 0.18 0.04 -0.55 8.60 7.20 2blsA1 GLU 61 HA -0.15 0.14 0.49 -0.75 4.29 4.02 2blsA1 GLU 61 HB2 -1.06 -0.04 0.09 -0.04 2.09 1.04 2blsA1 GLU 61 HB3 -0.18 -0.04 -0.01 -0.04 1.99 1.73 2blsA1 GLU 61 HG2 -0.08 0.09 -0.02 -0.04 2.34 2.29 2blsA1 GLU 61 HG3 -0.44 0.10 0.02 -0.04 2.34 1.98 2blsA1 LEU 62 H 0.01 0.72 0.31 -0.55 8.37 8.87 2blsA1 LEU 62 HA 0.13 0.10 0.31 -0.75 4.35 4.14 2blsA1 LEU 62 HB2 0.11 -0.01 -0.16 -0.04 1.64 1.54 2blsA1 LEU 62 HB3 0.16 -0.08 -0.07 -0.04 1.64 1.61 2blsA1 LEU 62 HG 0.02 0.17 -0.10 -0.04 1.64 1.70 2blsA1 LEU 62 HD13 0.09 -0.02 -0.29 -0.04 0.93 0.66 2blsA1 LEU 62 HD23 0.14 -0.02 -0.22 -0.04 0.89 0.75 2blsA1 GLY 63 H 0.07 0.08 -0.47 -0.55 8.43 7.56 2blsA1 GLY 63 HA2 0.17 0.11 0.27 -0.51 4.01 4.05 2blsA1 GLY 63 HA3 0.13 0.05 0.09 -0.51 4.01 3.77 2blsA1 SER 64 H 0.14 0.00 0.38 -0.55 8.46 8.43 2blsA1 SER 64 HA 0.20 0.18 0.43 -0.75 4.49 4.55 2blsA1 SER 64 HB2 0.24 0.19 0.23 -0.04 3.95 4.58 2blsA1 SER 64 HB3 0.31 0.04 0.25 -0.04 3.93 4.49 2blsA1 VAL 65 H 0.15 0.54 -0.57 -0.55 8.24 7.81 2blsA1 VAL 65 HA 0.10 0.13 0.32 -0.75 4.13 3.92 2blsA1 VAL 65 HB 0.19 -0.02 -0.12 -0.04 2.12 2.13 2blsA1 VAL 65 HG13 0.20 -0.01 -0.14 -0.04 0.97 0.98 2blsA1 VAL 65 HG23 0.15 0.01 -0.31 -0.04 0.95 0.75 2blsA1 SER 66 H 0.16 0.66 -0.25 -0.55 8.46 8.49 2blsA1 SER 66 HA 0.31 -0.02 0.33 -0.75 4.49 4.35 2blsA1 SER 66 HB2 0.13 0.24 -0.18 -0.04 3.95 4.10 2blsA1 SER 66 HB3 0.09 -0.03 -0.07 -0.04 3.93 3.88 2blsA1 LYS 67 H 0.13 0.47 -0.55 -0.55 8.42 7.92 2blsA1 LYS 67 HA 0.11 -0.00 0.19 -0.75 4.32 3.87 2blsA1 LYS 67 HB2 0.10 0.16 0.11 -0.04 1.87 2.20 2blsA1 LYS 67 HB3 0.08 -0.04 0.19 -0.04 1.79 1.98 2blsA1 LYS 67 HG2 0.11 -0.01 0.12 -0.04 1.46 1.64 2blsA1 LYS 67 HG3 0.16 0.10 0.22 -0.04 1.46 1.89 2blsA1 LYS 67 HD2 0.17 0.06 0.14 -0.04 1.69 2.01 2blsA1 LYS 67 HD3 0.10 -0.06 0.14 -0.04 1.68 1.81 2blsA1 LYS 67 HE2 0.28 0.01 0.13 -0.04 2.99 3.37 2blsA1 LYS 67 HE3 -0.48 -0.03 0.06 -0.04 2.99 2.50 2blsA1 THR 68 H -0.09 0.55 -0.38 -0.55 8.28 7.81 2blsA1 THR 68 HA -0.52 0.13 0.62 -0.75 4.39 3.86 2blsA1 THR 68 HB -1.64 0.00 0.02 -0.04 4.32 2.66 2blsA1 THR 68 HG23 -1.21 0.01 -0.16 -0.04 1.22 -0.18 2blsA1 PHE 69 H 0.08 0.45 -0.11 -0.55 8.34 8.21 2blsA1 PHE 69 HA -0.05 0.05 0.34 -0.75 4.62 4.20 2blsA1 PHE 69 HB2 -0.07 0.42 0.29 -0.04 3.15 3.75 2blsA1 PHE 69 HB3 -0.12 -0.10 -0.00 -0.04 3.06 2.80 2blsA1 PHE 69 HD2 -0.46 0.03 -0.04 -0.04 7.28 6.77 2blsA1 PHE 69 HE2 -0.83 -0.01 -0.18 -0.04 7.38 6.32 2blsA1 PHE 69 HZ -1.00 -0.04 -0.17 -0.04 7.32 6.08 2blsA1 THR 70 H 0.23 0.43 -0.01 -0.55 8.28 8.38 2blsA1 THR 70 HA 0.24 -0.05 0.31 -0.75 4.39 4.13 2blsA1 THR 70 HB 0.16 0.06 0.03 -0.04 4.32 4.53 2blsA1 THR 70 HG23 0.26 0.01 -0.08 -0.04 1.22 1.37 2blsA1 GLY 71 H 0.10 0.26 -0.83 -0.55 8.43 7.42 2blsA1 GLY 71 HA2 0.18 0.01 0.31 -0.51 4.01 4.00 2blsA1 GLY 71 HA3 0.08 0.24 0.05 -0.51 4.01 3.88 2blsA1 VAL 72 H 0.18 0.51 -0.22 -0.55 8.24 8.16 2blsA1 VAL 72 HA 0.19 0.12 0.53 -0.75 4.13 4.21 2blsA1 VAL 72 HB 0.45 0.11 0.17 -0.04 2.12 2.82 2blsA1 VAL 72 HG13 0.25 -0.04 -0.22 -0.04 0.97 0.92 2blsA1 VAL 72 HG23 0.27 0.02 -0.01 -0.04 0.95 1.19 2blsA1 LEU 73 H 0.12 0.74 -0.00 -0.55 8.37 8.68 2blsA1 LEU 73 HA -0.02 0.02 0.30 -0.75 4.35 3.91 2blsA1 LEU 73 HB2 -0.12 -0.01 -0.04 -0.04 1.64 1.43 2blsA1 LEU 73 HB3 -0.05 0.10 -0.04 -0.04 1.64 1.61 2blsA1 LEU 73 HG -0.18 0.02 -0.23 -0.04 1.64 1.20 2blsA1 LEU 73 HD13 -0.22 -0.02 -0.13 -0.04 0.93 0.52 2blsA1 LEU 73 HD23 -0.62 -0.02 -0.16 -0.04 0.89 0.05 2blsA1 GLY 74 H 0.13 0.37 -0.67 -0.55 8.43 7.71 2blsA1 GLY 74 HA2 -0.06 0.06 0.44 -0.51 4.01 3.94 2blsA1 GLY 74 HA3 0.18 0.14 0.17 -0.51 4.01 3.99 2blsA1 GLY 75 H 0.12 0.31 -0.31 -0.55 8.43 7.99 2blsA1 GLY 75 HA2 0.10 0.04 0.55 -0.51 4.01 4.19 2blsA1 GLY 75 HA3 0.11 0.20 0.40 -0.51 4.01 4.21 2blsA1 ASP 76 H 0.05 0.56 -0.18 -0.55 8.40 8.28 2blsA1 ASP 76 HA 0.02 0.09 0.41 -0.75 4.63 4.40 2blsA1 ASP 76 HB2 0.03 0.05 -0.01 -0.04 2.71 2.74 2blsA1 ASP 76 HB3 -0.02 0.21 0.08 -0.04 2.70 2.93 2blsA1 ALA 77 H -0.02 0.41 -0.21 -0.55 8.40 8.04 2blsA1 ALA 77 HA -0.04 -0.01 0.31 -0.75 4.34 3.84 2blsA1 ALA 77 HB3 -0.09 0.05 0.10 -0.04 1.41 1.42 2blsA1 ILE 78 H 0.02 0.48 -0.45 -0.55 8.25 7.75 2blsA1 ILE 78 HA 0.02 0.12 0.36 -0.75 4.18 3.93 2blsA1 ILE 78 HB 0.05 0.15 0.11 -0.04 1.89 2.17 2blsA1 ILE 78 HG12 0.06 -0.17 -0.10 -0.04 1.49 1.24 2blsA1 ILE 78 HG13 0.06 0.40 0.12 -0.04 1.21 1.74 2blsA1 ILE 78 HG23 0.05 -0.02 -0.14 -0.04 0.93 0.78 2blsA1 ILE 78 HD13 0.10 -0.05 -0.04 -0.04 0.88 0.85 2blsA1 ALA 79 H 0.03 0.47 -0.20 -0.55 8.40 8.15 2blsA1 ALA 79 HA 0.02 0.00 0.46 -0.75 4.34 4.07 2blsA1 ALA 79 HB3 0.02 -0.02 0.18 -0.04 1.41 1.55 2blsA1 ARG 80 H -0.00 0.77 -0.25 -0.55 8.46 8.42 2blsA1 ARG 80 HA -0.00 0.03 0.56 -0.75 4.34 4.17 2blsA1 ARG 80 HB2 -0.02 0.07 0.08 -0.04 1.90 1.99 2blsA1 ARG 80 HB3 -0.02 -0.05 0.09 -0.04 1.80 1.79 2blsA1 ARG 80 HG2 -0.02 -0.06 0.01 -0.04 1.67 1.56 2blsA1 ARG 80 HG3 -0.01 0.01 -0.08 -0.04 1.67 1.55 2blsA1 ARG 80 HD2 -0.04 0.01 -0.16 -0.04 3.22 2.99 2blsA1 ARG 80 HD3 -0.04 -0.01 -0.03 -0.04 3.22 3.10 2blsA1 GLY 81 H 0.01 0.58 -0.47 -0.55 8.43 8.01 2blsA1 GLY 81 HA2 0.02 0.06 0.35 -0.51 4.01 3.93 2blsA1 GLY 81 HA3 0.01 -0.02 0.41 -0.51 4.01 3.90 2blsA1 GLU 82 H -0.00 0.27 -0.30 -0.55 8.60 8.02 2blsA1 GLU 82 HA 0.02 0.09 0.49 -0.75 4.29 4.13 2blsA1 GLU 82 HB2 -0.03 0.01 -0.03 -0.04 2.09 2.00 2blsA1 GLU 82 HB3 -0.01 -0.09 -0.01 -0.04 1.99 1.84 2blsA1 GLU 82 HG2 -0.01 0.03 -0.08 -0.04 2.34 2.24 2blsA1 GLU 82 HG3 -0.02 0.03 -0.09 -0.04 2.34 2.22 2blsA1 ILE 83 H 0.02 0.30 -0.18 -0.55 8.25 7.83 2blsA1 ILE 83 HA 0.16 0.16 0.54 -0.75 4.18 4.29 2blsA1 ILE 83 HB -0.16 -0.08 0.00 -0.04 1.89 1.61 2blsA1 ILE 83 HG12 -0.06 -0.08 -0.38 -0.04 1.49 0.93 2blsA1 ILE 83 HG13 -0.00 -0.06 -0.62 -0.04 1.21 0.48 2blsA1 ILE 83 HG23 -0.29 0.01 -0.12 -0.04 0.93 0.49 2blsA1 ILE 83 HD13 -0.15 0.06 -0.07 -0.04 0.88 0.67 2blsA1 LYS 84 H 0.16 0.28 0.08 -0.55 8.42 8.39 2blsA1 LYS 84 HA 0.06 0.18 0.78 -0.75 4.32 4.59 2blsA1 LYS 84 HB2 0.09 0.08 -0.24 -0.04 1.87 1.76 2blsA1 LYS 84 HB3 0.09 -0.12 0.01 -0.04 1.79 1.73 2blsA1 LYS 84 HG2 0.05 -0.13 0.05 -0.04 1.46 1.38 2blsA1 LYS 84 HG3 0.05 0.15 0.05 -0.04 1.46 1.68 2blsA1 LYS 84 HD2 0.04 -0.03 -0.05 -0.04 1.69 1.61 2blsA1 LYS 84 HD3 0.04 0.06 -0.03 -0.04 1.68 1.70 2blsA1 LYS 84 HE2 0.04 0.06 -0.08 -0.04 2.99 2.97 2blsA1 LYS 84 HE3 0.07 -0.03 -0.15 -0.04 2.99 2.84 2blsA1 LEU 85 H 0.06 0.26 0.12 -0.55 8.37 8.27 2blsA1 LEU 85 HA 0.08 0.07 0.37 -0.75 4.35 4.11 2blsA1 LEU 85 HB2 0.00 0.04 0.07 -0.04 1.64 1.71 2blsA1 LEU 85 HB3 -0.07 -0.03 0.01 -0.04 1.64 1.51 2blsA1 LEU 85 HG 0.06 -0.02 -0.02 -0.04 1.64 1.61 2blsA1 LEU 85 HD13 -0.10 0.03 -0.05 -0.04 0.93 0.78 2blsA1 LEU 85 HD23 0.05 0.01 -0.17 -0.04 0.89 0.74 2blsA1 SER 86 H 0.04 0.04 -0.25 -0.55 8.46 7.76 2blsA1 SER 86 HA 0.01 0.11 0.50 -0.75 4.49 4.35 2blsA1 SER 86 HB2 0.03 0.04 0.09 -0.04 3.95 4.07 2blsA1 SER 86 HB3 0.02 0.01 0.05 -0.04 3.93 3.97 2blsA1 ASP 87 H 0.11 0.36 -0.44 -0.55 8.40 7.88 2blsA1 ASP 87 HA 0.09 0.11 0.42 -0.75 4.63 4.49 2blsA1 ASP 87 HB2 0.32 0.11 0.13 -0.04 2.71 3.22 2blsA1 ASP 87 HB3 0.20 0.10 -0.02 -0.04 2.70 2.94 2blsA1 PRO 88 HA 0.16 0.14 0.40 -0.51 4.44 4.64 2blsA1 PRO 88 HB2 0.12 -0.12 -0.06 -0.04 2.28 2.18 2blsA1 PRO 88 HB3 0.12 0.19 0.11 -0.04 2.02 2.40 2blsA1 PRO 88 HG2 0.03 -0.05 0.04 -0.04 2.03 2.01 2blsA1 PRO 88 HG3 0.06 0.08 0.08 -0.04 2.03 2.21 2blsA1 PRO 88 HD2 0.03 0.05 0.20 -0.04 3.68 3.92 2blsA1 PRO 88 HD3 0.06 0.18 0.22 -0.04 3.65 4.07 2blsA1 THR 89 H 0.25 0.77 0.33 -0.55 8.28 9.08 2blsA1 THR 89 HA 0.25 0.02 0.25 -0.75 4.39 4.15 2blsA1 THR 89 HB 0.28 0.07 0.14 -0.04 4.32 4.78 2blsA1 THR 89 HG23 -0.09 -0.02 -0.18 -0.04 1.22 0.89 2blsA1 THR 90 H 0.13 0.23 -0.13 -0.55 8.28 7.96 2blsA1 THR 90 HA 0.02 0.15 0.32 -0.75 4.39 4.13 2blsA1 THR 90 HB 0.01 -0.01 -0.08 -0.04 4.32 4.20 2blsA1 THR 90 HG23 -0.00 0.01 0.08 -0.04 1.22 1.27 2blsA1 LYS 91 H 0.01 0.29 -0.58 -0.55 8.42 7.59 2blsA1 LYS 91 HA -0.13 0.04 0.39 -0.75 4.32 3.86 2blsA1 LYS 91 HB2 -0.12 -0.06 0.06 -0.04 1.87 1.71 2blsA1 LYS 91 HB3 -0.30 0.15 0.05 -0.04 1.79 1.65 2blsA1 LYS 91 HG2 -0.65 0.04 -0.05 -0.04 1.46 0.76 2blsA1 LYS 91 HG3 -0.22 -0.04 0.07 -0.04 1.46 1.22 2blsA1 LYS 91 HD2 -0.21 -0.02 0.00 -0.04 1.69 1.42 2blsA1 LYS 91 HD3 -0.43 0.02 -0.04 -0.04 1.68 1.19 2blsA1 LYS 91 HE2 -0.08 0.00 -0.02 -0.04 2.99 2.86 2blsA1 LYS 91 HE3 -0.11 -0.01 0.00 -0.04 2.99 2.83 2blsA1 TYR 92 H 0.11 0.59 -0.35 -0.55 8.29 8.09 2blsA1 TYR 92 HA 0.01 0.26 1.00 -0.75 4.56 5.07 2blsA1 TYR 92 HB2 -0.04 -0.03 -0.02 -0.04 3.06 2.94 2blsA1 TYR 92 HB3 -0.06 -0.03 0.13 -0.04 2.98 2.97 2blsA1 TYR 92 HD2 -0.01 0.05 -0.03 -0.04 7.15 7.11 2blsA1 TYR 92 HE2 0.00 0.06 -0.03 -0.04 6.85 6.84 2blsA1 TRP 93 H 0.17 0.25 -0.29 -0.55 7.97 7.56 2blsA1 TRP 93 HA -0.06 0.15 0.85 -0.75 4.62 4.81 2blsA1 TRP 93 HB2 -0.13 0.02 -0.12 -0.04 3.23 2.97 2blsA1 TRP 93 HB3 -0.21 -0.01 0.13 -0.04 3.23 3.10 2blsA1 TRP 93 HD1 -0.07 0.01 -0.02 -0.04 7.22 7.10 2blsA1 TRP 93 HE1 -0.04 -0.04 -0.05 -0.04 10.20 10.02 2blsA1 TRP 93 HE3 -0.43 0.05 -0.06 -0.04 7.59 7.11 2blsA1 TRP 93 HZ2 0.01 -0.02 -0.03 -0.04 7.44 7.36 2blsA1 TRP 93 HZ3 -0.48 0.03 -0.06 -0.04 7.13 6.57 2blsA1 TRP 93 HH2 0.16 -0.02 -0.41 -0.04 7.19 6.88 2blsA1 PRO 94 HA 0.00 0.20 0.42 -0.51 4.44 4.55 2blsA1 PRO 94 HB2 0.04 -0.05 -0.05 -0.04 2.28 2.18 2blsA1 PRO 94 HB3 0.02 0.06 0.04 -0.04 2.02 2.09 2blsA1 PRO 94 HG2 0.11 -0.05 0.01 -0.04 2.03 2.06 2blsA1 PRO 94 HG3 0.04 0.10 -0.02 -0.04 2.03 2.12 2blsA1 PRO 94 HD2 0.25 0.13 -0.03 -0.04 3.68 3.99 2blsA1 PRO 94 HD3 0.08 0.27 -0.55 -0.04 3.65 3.42 2blsA1 GLU 95 H 0.06 0.11 -0.24 -0.55 8.60 7.99 2blsA1 GLU 95 HA -0.10 0.07 0.30 -0.75 4.29 3.81 2blsA1 GLU 95 HB2 -0.19 0.00 -0.06 -0.04 2.09 1.80 2blsA1 GLU 95 HB3 -0.11 -0.03 0.11 -0.04 1.99 1.92 2blsA1 GLU 95 HG2 0.06 -0.02 0.00 -0.04 2.34 2.34 2blsA1 GLU 95 HG3 0.02 0.03 -0.02 -0.04 2.34 2.33 2blsA1 LEU 96 H -0.35 0.51 -1.04 -0.55 8.37 6.94 2blsA1 LEU 96 HA -0.70 -0.03 0.60 -0.75 4.35 3.47 2blsA1 LEU 96 HB2 -0.72 0.06 0.11 -0.04 1.64 1.05 2blsA1 LEU 96 HB3 -0.44 0.01 0.19 -0.04 1.64 1.36 2blsA1 LEU 96 HG -1.63 -0.00 -0.04 -0.04 1.64 -0.07 2blsA1 LEU 96 HD13 -1.53 -0.02 -0.04 -0.04 0.93 -0.71 2blsA1 LEU 96 HD23 -1.08 -0.01 -0.07 -0.04 0.89 -0.32 2blsA1 THR 97 H -0.20 0.40 -0.06 -0.55 8.28 7.87 2blsA1 THR 97 HA -0.03 0.26 0.82 -0.75 4.39 4.69 2blsA1 THR 97 HB -0.01 -0.05 0.04 -0.04 4.32 4.25 2blsA1 THR 97 HG23 -0.05 0.00 -0.08 -0.04 1.22 1.05 2blsA1 ALA 98 H 0.07 0.04 -0.03 -0.55 8.40 7.93 2blsA1 ALA 98 HA 0.10 -0.03 0.37 -0.75 4.34 4.03 2blsA1 ALA 98 HB3 0.44 0.01 0.15 -0.04 1.41 1.97 2blsA1 LYS 99 H 0.05 0.12 0.19 -0.55 8.42 8.22 2blsA1 LYS 99 HA 0.07 0.15 0.29 -0.75 4.32 4.09 2blsA1 LYS 99 HB2 -0.01 0.03 -0.68 -0.04 1.87 1.16 2blsA1 LYS 99 HB3 0.01 0.01 0.04 -0.04 1.79 1.81 2blsA1 LYS 99 HG2 -0.03 -0.17 0.10 -0.04 1.46 1.32 2blsA1 LYS 99 HG3 -0.05 0.05 -0.05 -0.04 1.46 1.37 2blsA1 LYS 99 HD2 0.01 -0.03 0.11 -0.04 1.69 1.73 2blsA1 LYS 99 HD3 -0.02 0.02 0.03 -0.04 1.68 1.66 2blsA1 LYS 99 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 2blsA1 LYS 99 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 2blsA1 GLN 100 H -0.03 0.00 -0.22 -0.55 8.47 7.67 2blsA1 GLN 100 HA -0.15 0.08 0.60 -0.75 4.36 4.13 2blsA1 GLN 100 HB2 -0.58 0.12 -0.01 -0.04 2.15 1.64 2blsA1 GLN 100 HB3 -0.39 0.03 0.14 -0.04 2.02 1.77 2blsA1 GLN 100 HG2 -0.20 0.03 0.04 -0.04 2.40 2.22 2blsA1 GLN 100 HG3 -0.07 0.00 0.03 -0.04 2.39 2.32 2blsA1 GLN 100 HE21 0.22 0.10 0.05 -0.04 6.97 7.29 2blsA1 GLN 100 HE22 0.04 -0.09 0.10 -0.04 7.69 7.70 2blsA1 TRP 101 H 0.13 0.29 -0.38 -0.55 7.97 7.46 2blsA1 TRP 101 HA 0.17 0.01 0.21 -0.75 4.62 4.26 2blsA1 TRP 101 HB2 0.04 0.36 -0.00 -0.04 3.23 3.58 2blsA1 TRP 101 HB3 0.08 -0.10 0.06 -0.04 3.23 3.24 2blsA1 TRP 101 HD1 0.02 -0.09 -0.02 -0.04 7.22 7.09 2blsA1 TRP 101 HE1 0.11 0.29 -0.04 -0.04 10.20 10.53 2blsA1 TRP 101 HE3 0.16 -0.03 0.06 -0.04 7.59 7.74 2blsA1 TRP 101 HZ2 0.34 0.06 0.06 -0.04 7.44 7.86 2blsA1 TRP 101 HZ3 0.10 -0.05 -0.05 -0.04 7.13 7.09 2blsA1 TRP 101 HH2 0.05 -0.04 -0.04 -0.04 7.19 7.12 2blsA1 ASN 102 H 0.14 0.31 -1.10 -0.55 8.53 7.33 2blsA1 ASN 102 HA 0.14 -0.01 0.30 -0.75 4.76 4.43 2blsA1 ASN 102 HB2 0.05 0.42 0.19 -0.04 2.88 3.51 2blsA1 ASN 102 HB3 0.08 -0.34 0.22 -0.04 2.79 2.70 2blsA1 ASN 102 HD21 0.04 -0.06 0.02 -0.04 7.03 6.99 2blsA1 ASN 102 HD22 0.04 -0.03 0.04 -0.04 7.74 7.75 2blsA1 GLY 103 H 0.11 0.18 0.06 -0.55 8.43 8.23 2blsA1 GLY 103 HA2 0.15 0.13 0.65 -0.51 4.01 4.44 2blsA1 GLY 103 HA3 0.15 -0.01 0.39 -0.51 4.01 4.03 2blsA1 ILE 104 H 0.28 0.53 -0.54 -0.55 8.25 7.97 2blsA1 ILE 104 HA 0.58 0.03 0.72 -0.75 4.18 4.77 2blsA1 ILE 104 HB 0.51 0.07 0.14 -0.04 1.89 2.58 2blsA1 ILE 104 HG12 0.16 0.01 0.03 -0.04 1.49 1.65 2blsA1 ILE 104 HG13 0.14 -0.01 -0.11 -0.04 1.21 1.19 2blsA1 ILE 104 HG23 0.43 -0.04 -0.12 -0.04 0.93 1.17 2blsA1 ILE 104 HD13 -0.10 -0.02 -0.11 -0.04 0.88 0.61 2blsA1 THR 105 H 0.28 0.13 0.18 -0.55 8.28 8.32 2blsA1 THR 105 HA 0.16 0.22 0.87 -0.75 4.39 4.88 2blsA1 THR 105 HB -0.00 0.20 0.11 -0.04 4.32 4.58 2blsA1 THR 105 HG23 0.03 0.04 -0.18 -0.04 1.22 1.07 2blsA1 LEU 106 H 0.12 0.62 0.19 -0.55 8.37 8.76 2blsA1 LEU 106 HA 0.25 0.01 0.39 -0.75 4.35 4.25 2blsA1 LEU 106 HB2 0.16 0.06 0.14 -0.04 1.64 1.96 2blsA1 LEU 106 HB3 0.47 -0.04 -0.02 -0.04 1.64 2.01 2blsA1 LEU 106 HG 0.22 0.15 -0.08 -0.04 1.64 1.89 2blsA1 LEU 106 HD13 -0.21 0.05 -0.09 -0.04 0.93 0.64 2blsA1 LEU 106 HD23 0.07 -0.01 -0.09 -0.04 0.89 0.82 2blsA1 LEU 107 H -0.03 0.43 -0.07 -0.55 8.37 8.15 2blsA1 LEU 107 HA -0.21 0.10 0.36 -0.75 4.35 3.85 2blsA1 LEU 107 HB2 -0.12 -0.02 0.01 -0.04 1.64 1.46 2blsA1 LEU 107 HB3 -0.15 -0.02 0.02 -0.04 1.64 1.44 2blsA1 LEU 107 HG 0.13 -0.03 -0.37 -0.04 1.64 1.34 2blsA1 LEU 107 HD13 -0.48 0.01 -0.05 -0.04 0.93 0.37 2blsA1 LEU 107 HD23 -0.20 0.01 -0.08 -0.04 0.89 0.59 2blsA1 HIS 108 H -0.07 0.11 -0.30 -0.55 8.41 7.60 2blsA1 HIS 108 HA 0.21 0.02 0.20 -0.75 4.63 4.30 2blsA1 HIS 108 HB2 0.17 0.23 0.06 -0.04 3.26 3.68 2blsA1 HIS 108 HB3 0.14 -0.09 -0.19 -0.04 3.20 3.02 2blsA1 HIS 108 HD2 0.46 -0.01 -0.11 -0.04 6.97 7.27 2blsA1 HIS 108 HE1 0.18 0.20 0.05 -0.04 7.75 8.14 2blsA1 LEU 109 H 0.19 0.50 -0.25 -0.55 8.37 8.26 2blsA1 LEU 109 HA 0.10 -0.06 0.24 -0.75 4.35 3.88 2blsA1 LEU 109 HB2 0.20 0.12 0.11 -0.04 1.64 2.03 2blsA1 LEU 109 HB3 0.18 -0.01 -0.06 -0.04 1.64 1.71 2blsA1 LEU 109 HG 0.27 0.13 -0.05 -0.04 1.64 1.95 2blsA1 LEU 109 HD13 0.16 -0.03 -0.12 -0.04 0.93 0.90 2blsA1 LEU 109 HD23 0.24 -0.01 -0.01 -0.04 0.89 1.07 2blsA1 ALA 110 H -0.32 0.57 -0.21 -0.55 8.40 7.89 2blsA1 ALA 110 HA -0.56 -0.05 0.42 -0.75 4.34 3.40 2blsA1 ALA 110 HB3 -1.29 0.01 0.07 -0.04 1.41 0.16 2blsA1 THR 111 H -0.14 0.38 -0.30 -0.55 8.28 7.67 2blsA1 THR 111 HA -0.55 0.22 0.86 -0.75 4.39 4.16 2blsA1 THR 111 HB 0.37 -0.02 0.07 -0.04 4.32 4.70 2blsA1 THR 111 HG23 -0.11 0.05 -0.19 -0.04 1.22 0.93 2blsA1 TYR 112 H -0.28 0.37 -0.16 -0.55 8.29 7.67 2blsA1 TYR 112 HA -0.01 -0.01 0.37 -0.75 4.56 4.16 2blsA1 TYR 112 HB2 -0.01 0.02 0.08 -0.04 3.06 3.11 2blsA1 TYR 112 HB3 0.01 0.35 -0.00 -0.04 2.98 3.29 2blsA1 TYR 112 HD2 -0.03 0.05 0.01 -0.04 7.15 7.14 2blsA1 TYR 112 HE2 -0.07 0.03 0.08 -0.04 6.85 6.85 2blsA1 THR 113 H 0.02 0.33 -0.24 -0.55 8.28 7.84 2blsA1 THR 113 HA -0.15 0.44 0.97 -0.75 4.39 4.89 2blsA1 THR 113 HB -0.65 -0.17 0.11 -0.04 4.32 3.57 2blsA1 THR 113 HG23 -1.38 0.10 -0.28 -0.04 1.22 -0.38 2blsA1 ALA 114 H 0.07 0.19 -0.33 -0.55 8.40 7.77 2blsA1 ALA 114 HA -0.08 0.07 0.45 -0.75 4.34 4.03 2blsA1 ALA 114 HB3 0.07 0.01 -0.11 -0.04 1.41 1.33 2blsA1 GLY 115 H 0.19 0.10 -0.37 -0.55 8.43 7.81 2blsA1 GLY 115 HA2 0.44 0.01 0.11 -0.51 4.01 4.07 2blsA1 GLY 115 HA3 0.20 0.43 0.62 -0.51 4.01 4.75 2blsA1 GLY 116 H 0.35 0.05 -0.00 -0.55 8.43 8.27 2blsA1 GLY 116 HA2 0.21 0.09 0.17 -0.51 4.01 3.97 2blsA1 GLY 116 HA3 -0.14 0.14 0.77 -0.51 4.01 4.27 2blsA1 LEU 117 H -0.00 -0.04 -0.10 -0.55 8.37 7.68 2blsA1 LEU 117 HA -0.65 0.17 0.39 -0.75 4.35 3.50 2blsA1 LEU 117 HB2 -0.15 -0.08 -0.11 -0.04 1.64 1.26 2blsA1 LEU 117 HB3 -0.22 0.03 -0.31 -0.04 1.64 1.10 2blsA1 LEU 117 HG -1.80 -0.01 -0.22 -0.04 1.64 -0.43 2blsA1 LEU 117 HD13 -0.12 0.00 -0.13 -0.04 0.93 0.64 2blsA1 LEU 117 HD23 -1.29 0.03 -0.11 -0.04 0.89 -0.52 2blsA1 PRO 118 HA 0.10 0.06 0.30 -0.51 4.44 4.38 2blsA1 PRO 118 HB2 0.12 0.22 -0.01 -0.04 2.28 2.57 2blsA1 PRO 118 HB3 0.14 0.01 0.12 -0.04 2.02 2.25 2blsA1 PRO 118 HG2 0.44 -0.03 0.03 -0.04 2.03 2.43 2blsA1 PRO 118 HG3 0.28 0.05 0.07 -0.04 2.03 2.39 2blsA1 PRO 118 HD2 -0.37 0.06 0.10 -0.04 3.68 3.43 2blsA1 PRO 118 HD3 0.02 0.29 0.21 -0.04 3.65 4.14 2blsA1 LEU 119 H 0.08 0.17 0.18 -0.55 8.37 8.25 2blsA1 LEU 119 HA 0.05 0.07 0.68 -0.75 4.35 4.40 2blsA1 LEU 119 HB2 0.09 0.24 0.21 -0.04 1.64 2.14 2blsA1 LEU 119 HB3 0.06 -0.10 0.19 -0.04 1.64 1.75 2blsA1 LEU 119 HG 0.08 -0.09 -0.40 -0.04 1.64 1.18 2blsA1 LEU 119 HD13 0.22 -0.00 -0.06 -0.04 0.93 1.04 2blsA1 LEU 119 HD23 0.05 -0.00 -0.02 -0.04 0.89 0.88 2blsA1 GLN 120 H 0.05 0.17 -0.02 -0.55 8.47 8.12 2blsA1 GLN 120 HA 0.04 0.11 0.86 -0.75 4.36 4.63 2blsA1 GLN 120 HB2 0.02 -0.02 0.00 -0.04 2.15 2.10 2blsA1 GLN 120 HB3 -0.00 0.11 -0.12 -0.04 2.02 1.97 2blsA1 GLN 120 HG2 0.01 0.01 -0.14 -0.04 2.40 2.24 2blsA1 GLN 120 HG3 -0.01 0.01 -0.04 -0.04 2.39 2.30 2blsA1 GLN 120 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 2blsA1 GLN 120 HE22 -0.01 -0.00 -0.02 -0.04 7.69 7.61 2blsA1 VAL 121 H -0.01 0.16 0.07 -0.55 8.24 7.91 2blsA1 VAL 121 HA -0.37 0.16 0.58 -0.75 4.13 3.74 2blsA1 VAL 121 HB -0.06 0.02 0.05 -0.04 2.12 2.08 2blsA1 VAL 121 HG13 -0.37 0.03 -0.17 -0.04 0.97 0.42 2blsA1 VAL 121 HG23 -0.05 -0.01 -0.11 -0.04 0.95 0.73 2blsA1 PRO 122 HA -0.06 0.05 0.33 -0.51 4.44 4.26 2blsA1 PRO 122 HB2 -0.06 -0.14 0.05 -0.04 2.28 2.09 2blsA1 PRO 122 HB3 -0.02 0.05 0.11 -0.04 2.02 2.13 2blsA1 PRO 122 HG2 -0.04 0.05 0.08 -0.04 2.03 2.08 2blsA1 PRO 122 HG3 0.04 0.11 0.08 -0.04 2.03 2.22 2blsA1 PRO 122 HD2 -1.11 0.08 0.19 -0.04 3.68 2.79 2blsA1 PRO 122 HD3 -0.28 0.28 0.24 -0.04 3.65 3.84 2blsA1 ASP 123 H -0.02 0.15 0.17 -0.55 8.40 8.16 2blsA1 ASP 123 HA -0.02 0.20 0.47 -0.75 4.63 4.53 2blsA1 ASP 123 HB2 0.01 0.04 0.15 -0.04 2.71 2.86 2blsA1 ASP 123 HB3 0.00 0.05 0.11 -0.04 2.70 2.82 2blsA1 GLU 124 H -0.02 -0.01 -0.35 -0.55 8.60 7.68 2blsA1 GLU 124 HA 0.00 0.11 0.44 -0.75 4.29 4.10 2blsA1 GLU 124 HB2 0.02 0.01 -0.08 -0.04 2.09 1.99 2blsA1 GLU 124 HB3 0.01 0.03 0.05 -0.04 1.99 2.05 2blsA1 GLU 124 HG2 -0.00 -0.05 -0.03 -0.04 2.34 2.21 2blsA1 GLU 124 HG3 0.02 0.07 -0.01 -0.04 2.34 2.38 2blsA1 VAL 125 H -0.05 0.27 -0.34 -0.55 8.24 7.57 2blsA1 VAL 125 HA 0.01 -0.08 0.36 -0.75 4.13 3.65 2blsA1 VAL 125 HB -0.15 0.28 0.12 -0.04 2.12 2.33 2blsA1 VAL 125 HG13 -0.03 -0.05 -0.33 -0.04 0.97 0.52 2blsA1 VAL 125 HG23 -0.15 -0.02 -0.05 -0.04 0.95 0.69 2blsA1 LYS 126 H 0.02 0.13 0.30 -0.55 8.42 8.31 2blsA1 LYS 126 HA 0.00 0.21 0.84 -0.75 4.32 4.62 2blsA1 LYS 126 HB2 0.02 -0.11 0.20 -0.04 1.87 1.94 2blsA1 LYS 126 HB3 0.01 -0.02 0.03 -0.04 1.79 1.76 2blsA1 LYS 126 HG2 0.01 0.06 -0.09 -0.04 1.46 1.39 2blsA1 LYS 126 HG3 0.01 0.25 -0.07 -0.04 1.46 1.61 2blsA1 LYS 126 HD2 0.01 -0.05 0.05 -0.04 1.69 1.66 2blsA1 LYS 126 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 2blsA1 LYS 126 HE2 0.01 0.05 0.00 -0.04 2.99 3.02 2blsA1 LYS 126 HE3 0.01 0.02 0.04 -0.04 2.99 3.02 2blsA1 SER 127 H 0.03 0.05 0.17 -0.55 8.46 8.16 2blsA1 SER 127 HA 0.02 0.22 0.54 -0.75 4.49 4.51 2blsA1 SER 127 HB2 0.04 0.04 0.15 -0.04 3.95 4.14 2blsA1 SER 127 HB3 0.03 0.16 0.16 -0.04 3.93 4.24 2blsA1 SER 128 H 0.04 0.25 0.19 -0.55 8.46 8.39 2blsA1 SER 128 HA 0.08 0.13 0.28 -0.75 4.49 4.23 2blsA1 SER 128 HB2 0.07 0.02 0.04 -0.04 3.95 4.04 2blsA1 SER 128 HB3 0.04 0.09 0.09 -0.04 3.93 4.12 2blsA1 SER 129 H 0.08 -0.01 -0.40 -0.55 8.46 7.60 2blsA1 SER 129 HA 0.14 0.17 0.44 -0.75 4.49 4.49 2blsA1 SER 129 HB2 0.07 0.01 0.07 -0.04 3.95 4.06 2blsA1 SER 129 HB3 0.07 -0.06 -0.00 -0.04 3.93 3.89 2blsA1 ASP 130 H 0.09 0.01 -0.19 -0.55 8.40 7.76 2blsA1 ASP 130 HA 0.09 0.10 0.45 -0.75 4.63 4.52 2blsA1 ASP 130 HB2 0.06 0.12 0.08 -0.04 2.71 2.93 2blsA1 ASP 130 HB3 0.06 0.02 0.03 -0.04 2.70 2.77 2blsA1 LEU 131 H 0.16 0.52 -0.46 -0.55 8.37 8.05 2blsA1 LEU 131 HA 0.28 0.01 0.15 -0.75 4.35 4.04 2blsA1 LEU 131 HB2 0.16 0.06 -0.04 -0.04 1.64 1.77 2blsA1 LEU 131 HB3 0.31 0.20 0.13 -0.04 1.64 2.24 2blsA1 LEU 131 HG 0.73 0.01 -0.08 -0.04 1.64 2.25 2blsA1 LEU 131 HD13 0.17 -0.01 -0.09 -0.04 0.93 0.95 2blsA1 LEU 131 HD23 0.02 -0.00 -0.06 -0.04 0.89 0.81 2blsA1 LEU 132 H 0.34 0.45 -0.13 -0.55 8.37 8.48 2blsA1 LEU 132 HA -0.05 0.04 0.49 -0.75 4.35 4.08 2blsA1 LEU 132 HB2 0.39 0.04 0.13 -0.04 1.64 2.17 2blsA1 LEU 132 HB3 0.11 0.07 0.16 -0.04 1.64 1.94 2blsA1 LEU 132 HG -0.02 -0.04 -0.02 -0.04 1.64 1.52 2blsA1 LEU 132 HD13 -0.08 0.01 -0.05 -0.04 0.93 0.77 2blsA1 LEU 132 HD23 -1.06 0.04 -0.11 -0.04 0.89 -0.27 2blsA1 ARG 133 H 0.14 0.60 -0.09 -0.55 8.46 8.56 2blsA1 ARG 133 HA 0.05 -0.00 0.30 -0.75 4.34 3.93 2blsA1 ARG 133 HB2 0.12 0.08 0.16 -0.04 1.90 2.22 2blsA1 ARG 133 HB3 0.09 -0.02 -0.14 -0.04 1.80 1.69 2blsA1 ARG 133 HG2 0.05 -0.01 0.03 -0.04 1.67 1.70 2blsA1 ARG 133 HG3 0.06 0.00 0.06 -0.04 1.67 1.75 2blsA1 ARG 133 HD2 0.08 -0.02 0.05 -0.04 3.22 3.29 2blsA1 ARG 133 HD3 0.06 -0.00 -0.00 -0.04 3.22 3.23 2blsA1 PHE 134 H 0.27 0.66 -0.16 -0.55 8.34 8.56 2blsA1 PHE 134 HA 0.03 -0.02 0.38 -0.75 4.62 4.25 2blsA1 PHE 134 HB2 -0.01 -0.08 0.03 -0.04 3.15 3.04 2blsA1 PHE 134 HB3 -0.01 0.23 0.15 -0.04 3.06 3.39 2blsA1 PHE 134 HD2 -0.66 0.00 -0.01 -0.04 7.28 6.57 2blsA1 PHE 134 HE2 -0.53 0.01 -0.02 -0.04 7.38 6.80 2blsA1 PHE 134 HZ -0.20 0.02 -0.02 -0.04 7.32 7.08 2blsA1 TYR 135 H 0.31 0.60 -0.02 -0.55 8.29 8.63 2blsA1 TYR 135 HA -0.17 0.06 0.46 -0.75 4.56 4.16 2blsA1 TYR 135 HB2 -0.16 -0.00 0.09 -0.04 3.06 2.95 2blsA1 TYR 135 HB3 0.22 -0.00 0.02 -0.04 2.98 3.18 2blsA1 TYR 135 HD2 0.51 0.15 0.03 -0.04 7.15 7.80 2blsA1 TYR 135 HE2 0.28 0.01 -0.01 -0.04 6.85 7.08 2blsA1 GLN 136 H 0.08 0.61 -0.18 -0.55 8.47 8.43 2blsA1 GLN 136 HA 0.35 -0.06 0.48 -0.75 4.36 4.38 2blsA1 GLN 136 HB2 0.03 0.13 0.21 -0.04 2.15 2.48 2blsA1 GLN 136 HB3 0.04 -0.08 -0.05 -0.04 2.02 1.89 2blsA1 GLN 136 HG2 -0.24 0.04 0.10 -0.04 2.40 2.26 2blsA1 GLN 136 HG3 -0.11 -0.05 0.01 -0.04 2.39 2.20 2blsA1 GLN 136 HE21 -0.06 -0.08 0.12 -0.04 6.97 6.91 2blsA1 GLN 136 HE22 -0.08 0.05 0.07 -0.04 7.69 7.70 2blsA1 ASN 137 H 0.07 0.78 0.00 -0.55 8.53 8.83 2blsA1 ASN 137 HA 0.03 0.05 0.61 -0.75 4.76 4.69 2blsA1 ASN 137 HB2 0.04 0.07 0.10 -0.04 2.88 3.05 2blsA1 ASN 137 HB3 0.02 -0.09 0.15 -0.04 2.79 2.83 2blsA1 ASN 137 HD21 0.03 -0.08 0.01 -0.04 7.03 6.95 2blsA1 ASN 137 HD22 0.05 -0.04 -0.02 -0.04 7.74 7.69 2blsA1 TRP 138 H 0.16 0.28 -0.54 -0.55 7.97 7.33 2blsA1 TRP 138 HA -0.19 -0.04 0.42 -0.75 4.62 4.05 2blsA1 TRP 138 HB2 -0.50 -0.03 0.04 -0.04 3.23 2.69 2blsA1 TRP 138 HB3 -0.15 0.18 0.12 -0.04 3.23 3.34 2blsA1 TRP 138 HD1 -0.17 -0.06 -0.07 -0.04 7.22 6.88 2blsA1 TRP 138 HE1 -0.17 0.35 -0.26 -0.04 10.20 10.08 2blsA1 TRP 138 HE3 -0.81 0.07 -0.06 -0.04 7.59 6.75 2blsA1 TRP 138 HZ2 -0.19 -0.08 -0.90 -0.04 7.44 6.22 2blsA1 TRP 138 HZ3 -0.91 -0.01 -0.14 -0.04 7.13 6.03 2blsA1 TRP 138 HH2 -0.24 0.27 -0.29 -0.04 7.19 6.88 2blsA1 GLN 139 H -0.46 0.14 0.22 -0.55 8.47 7.82 2blsA1 GLN 139 HA -0.96 0.38 1.51 -0.75 4.36 4.54 2blsA1 GLN 139 HB2 -0.45 0.02 -0.03 -0.04 2.15 1.65 2blsA1 GLN 139 HB3 -0.45 -0.03 0.09 -0.04 2.02 1.60 2blsA1 GLN 139 HG2 -0.22 -0.07 -0.01 -0.04 2.40 2.06 2blsA1 GLN 139 HG3 -0.25 0.07 -0.26 -0.04 2.39 1.90 2blsA1 GLN 139 HE21 -0.12 -0.08 0.09 -0.04 6.97 6.82 2blsA1 GLN 139 HE22 -0.12 -0.01 0.07 -0.04 7.69 7.59 2blsA1 PRO 140 HA -1.02 0.11 0.42 -0.51 4.44 3.45 2blsA1 PRO 140 HB2 -0.46 0.08 -0.22 -0.04 2.28 1.64 2blsA1 PRO 140 HB3 -0.69 0.08 0.07 -0.04 2.02 1.44 2blsA1 PRO 140 HG2 -0.55 -0.03 0.06 -0.04 2.03 1.47 2blsA1 PRO 140 HG3 -0.75 0.05 0.05 -0.04 2.03 1.34 2blsA1 PRO 140 HD2 -0.82 0.03 0.33 -0.04 3.68 3.18 2blsA1 PRO 140 HD3 -1.87 0.34 0.16 -0.04 3.65 2.24 2blsA1 ALA 141 H -0.69 0.42 0.31 -0.55 8.40 7.89 2blsA1 ALA 141 HA -0.51 0.13 0.66 -0.75 4.34 3.87 2blsA1 ALA 141 HB3 -1.48 -0.02 0.02 -0.04 1.41 -0.11 2blsA1 TRP 142 H -0.42 0.22 0.12 -0.55 7.97 7.35 2blsA1 TRP 142 HA -0.06 0.30 1.17 -0.75 4.62 5.27 2blsA1 TRP 142 HB2 -0.04 -0.06 -0.10 -0.04 3.23 2.99 2blsA1 TRP 142 HB3 -0.04 -0.01 0.02 -0.04 3.23 3.15 2blsA1 TRP 142 HD1 -0.04 0.11 -0.18 -0.04 7.22 7.07 2blsA1 TRP 142 HE1 -0.02 0.00 -0.11 -0.04 10.20 10.03 2blsA1 TRP 142 HE3 0.01 -0.13 -0.24 -0.04 7.59 7.19 2blsA1 TRP 142 HZ2 0.00 0.00 -0.07 -0.04 7.44 7.33 2blsA1 TRP 142 HZ3 0.04 0.00 -0.20 -0.04 7.13 6.93 2blsA1 TRP 142 HH2 0.03 0.02 -0.08 -0.04 7.19 7.11 2blsA1 ALA 143 H 0.17 0.07 0.10 -0.55 8.40 8.19 2blsA1 ALA 143 HA 0.02 0.08 0.38 -0.75 4.34 4.07 2blsA1 ALA 143 HB3 0.05 -0.00 0.07 -0.04 1.41 1.49 2blsA1 PRO 144 HA -0.12 0.07 0.22 -0.51 4.44 4.09 2blsA1 PRO 144 HB2 -0.49 0.00 -0.01 -0.04 2.28 1.75 2blsA1 PRO 144 HB3 -0.32 -0.01 0.12 -0.04 2.02 1.77 2blsA1 PRO 144 HG2 0.11 0.05 -0.03 -0.04 2.03 2.12 2blsA1 PRO 144 HG3 0.05 0.05 -0.05 -0.04 2.03 2.04 2blsA1 PRO 144 HD2 0.04 0.03 0.19 -0.04 3.68 3.90 2blsA1 PRO 144 HD3 -0.00 0.16 0.20 -0.04 3.65 3.97 2blsA1 GLY 145 H -0.39 0.82 0.34 -0.55 8.43 8.66 2blsA1 GLY 145 HA2 -0.23 -0.03 0.29 -0.51 4.01 3.53 2blsA1 GLY 145 HA3 0.28 0.04 0.27 -0.51 4.01 4.09 2blsA1 THR 146 H -0.11 0.11 -0.12 -0.55 8.28 7.61 2blsA1 THR 146 HA -0.06 0.29 1.12 -0.75 4.39 4.99 2blsA1 THR 146 HB -0.06 -0.06 0.05 -0.04 4.32 4.20 2blsA1 THR 146 HG23 0.03 0.02 -0.10 -0.04 1.22 1.13 2blsA1 GLN 147 H -0.15 0.10 0.12 -0.55 8.47 8.00 2blsA1 GLN 147 HA -0.31 0.20 0.89 -0.75 4.36 4.39 2blsA1 GLN 147 HB2 -0.41 -0.07 -0.37 -0.04 2.15 1.26 2blsA1 GLN 147 HB3 -0.26 -0.10 -0.07 -0.04 2.02 1.55 2blsA1 GLN 147 HG2 -2.79 -0.06 -0.21 -0.04 2.40 -0.70 2blsA1 GLN 147 HG3 -1.02 0.08 -0.32 -0.04 2.39 1.09 2blsA1 GLN 147 HE21 -0.36 -0.01 -0.16 -0.04 6.97 6.40 2blsA1 GLN 147 HE22 -0.55 0.04 -0.59 -0.04 7.69 6.56 2blsA1 ARG 148 H -0.20 0.90 0.33 -0.55 8.46 8.93 2blsA1 ARG 148 HA -0.05 0.28 0.93 -0.75 4.34 4.75 2blsA1 ARG 148 HB2 -0.16 -0.00 -0.08 -0.04 1.90 1.61 2blsA1 ARG 148 HB3 -0.07 -0.01 0.06 -0.04 1.80 1.74 2blsA1 ARG 148 HG2 0.09 -0.01 -0.22 -0.04 1.67 1.48 2blsA1 ARG 148 HG3 0.26 0.07 -0.05 -0.04 1.67 1.90 2blsA1 ARG 148 HD2 0.27 0.06 -0.07 -0.04 3.22 3.44 2blsA1 ARG 148 HD3 0.09 -0.06 -0.11 -0.04 3.22 3.10 2blsA1 LEU 149 H 0.13 0.55 0.21 -0.55 8.37 8.72 2blsA1 LEU 149 HA 0.09 0.27 0.58 -0.75 4.35 4.54 2blsA1 LEU 149 HB2 0.39 -0.04 -0.10 -0.04 1.64 1.85 2blsA1 LEU 149 HB3 0.31 -0.14 0.07 -0.04 1.64 1.84 2blsA1 LEU 149 HG 0.15 0.17 -0.21 -0.04 1.64 1.71 2blsA1 LEU 149 HD13 0.19 0.02 -0.08 -0.04 0.93 1.03 2blsA1 LEU 149 HD23 0.24 -0.03 -0.17 -0.04 0.89 0.89 2blsA1 TYR 150 H 0.05 0.32 0.03 -0.55 8.29 8.14 2blsA1 TYR 150 HA -1.06 -0.02 0.50 -0.75 4.56 3.23 2blsA1 TYR 150 HB2 -0.29 0.17 0.18 -0.04 3.06 3.08 2blsA1 TYR 150 HB3 -0.17 -0.02 0.18 -0.04 2.98 2.93 2blsA1 TYR 150 HD2 -0.28 -0.01 -0.07 -0.04 7.15 6.76 2blsA1 TYR 150 HE2 0.01 -0.01 0.02 -0.04 6.85 6.82 2blsA1 ALA 151 H -0.69 0.23 0.29 -0.55 8.40 7.69 2blsA1 ALA 151 HA -0.02 -0.03 0.71 -0.75 4.34 4.25 2blsA1 ALA 151 HB3 0.06 0.16 -0.34 -0.04 1.41 1.25 2blsA1 ASN 152 H 0.03 1.13 0.48 -0.55 8.53 9.63 2blsA1 ASN 152 HA 0.05 0.09 0.68 -0.75 4.76 4.82 2blsA1 ASN 152 HB2 0.09 0.07 0.38 -0.04 2.88 3.38 2blsA1 ASN 152 HB3 0.16 -0.06 0.07 -0.04 2.79 2.92 2blsA1 ASN 152 HD21 0.02 -0.03 0.02 -0.04 7.03 7.00 2blsA1 ASN 152 HD22 0.05 -0.08 0.09 -0.04 7.74 7.75 2blsA1 SER 153 H 0.08 0.32 -0.15 -0.55 8.46 8.17 2blsA1 SER 153 HA 0.20 -0.04 0.19 -0.75 4.49 4.09 2blsA1 SER 153 HB2 0.25 -0.06 -0.02 -0.04 3.95 4.08 2blsA1 SER 153 HB3 0.09 0.01 -0.25 -0.04 3.93 3.73 2blsA1 SER 154 H 0.11 0.11 -1.30 -0.55 8.46 6.83 2blsA1 SER 154 HA 0.14 0.14 0.85 -0.75 4.49 4.86 2blsA1 SER 154 HB2 0.07 -0.04 -0.11 -0.04 3.95 3.83 2blsA1 SER 154 HB3 0.18 0.13 0.10 -0.04 3.93 4.30 2blsA1 ILE 155 H 0.13 0.37 0.21 -0.55 8.25 8.42 2blsA1 ILE 155 HA 0.04 0.08 0.31 -0.75 4.18 3.85 2blsA1 ILE 155 HB -0.05 0.12 0.25 -0.04 1.89 2.17 2blsA1 ILE 155 HG12 0.08 -0.02 0.04 -0.04 1.49 1.55 2blsA1 ILE 155 HG13 0.11 -0.13 0.18 -0.04 1.21 1.33 2blsA1 ILE 155 HG23 0.09 0.02 0.13 -0.04 0.93 1.12 2blsA1 ILE 155 HD13 -0.11 0.12 0.17 -0.04 0.88 1.02 2blsA1 GLY 156 H 0.08 0.74 -0.32 -0.55 8.43 8.38 2blsA1 GLY 156 HA2 -0.06 0.03 0.15 -0.51 4.01 3.62 2blsA1 GLY 156 HA3 0.00 0.03 0.15 -0.51 4.01 3.68 2blsA1 LEU 157 H 0.08 0.31 -0.39 -0.55 8.37 7.81 2blsA1 LEU 157 HA -0.13 -0.07 0.34 -0.75 4.35 3.74 2blsA1 LEU 157 HB2 -0.15 0.04 0.09 -0.04 1.64 1.58 2blsA1 LEU 157 HB3 -0.00 0.16 0.13 -0.04 1.64 1.89 2blsA1 LEU 157 HG -0.13 -0.02 -0.19 -0.04 1.64 1.26 2blsA1 LEU 157 HD13 -0.41 -0.03 -0.02 -0.04 0.93 0.44 2blsA1 LEU 157 HD23 -0.51 0.01 -0.03 -0.04 0.89 0.32 2blsA1 PHE 158 H 0.17 0.63 -0.20 -0.55 8.34 8.39 2blsA1 PHE 158 HA -0.07 -0.03 0.24 -0.75 4.62 4.01 2blsA1 PHE 158 HB2 -0.03 -0.08 -0.10 -0.04 3.15 2.90 2blsA1 PHE 158 HB3 -0.04 0.16 0.02 -0.04 3.06 3.16 2blsA1 PHE 158 HD2 -0.03 0.01 -0.07 -0.04 7.28 7.15 2blsA1 PHE 158 HE2 -0.05 -0.01 -0.09 -0.04 7.38 7.19 2blsA1 PHE 158 HZ -0.06 0.00 -0.11 -0.04 7.32 7.12 2blsA1 GLY 159 H 0.05 0.56 -0.52 -0.55 8.43 7.98 2blsA1 GLY 159 HA2 -0.05 0.02 0.27 -0.51 4.01 3.74 2blsA1 GLY 159 HA3 -0.10 0.01 0.28 -0.51 4.01 3.69 2blsA1 ALA 160 H -0.20 0.51 -0.05 -0.55 8.40 8.11 2blsA1 ALA 160 HA -0.11 -0.10 0.34 -0.75 4.34 3.71 2blsA1 ALA 160 HB3 -0.25 -0.02 0.09 -0.04 1.41 1.19 2blsA1 LEU 161 H -0.25 0.55 -0.23 -0.55 8.37 7.90 2blsA1 LEU 161 HA -0.22 0.04 0.37 -0.75 4.35 3.78 2blsA1 LEU 161 HB2 -0.24 0.16 0.03 -0.04 1.64 1.55 2blsA1 LEU 161 HB3 -0.33 -0.01 -0.18 -0.04 1.64 1.08 2blsA1 LEU 161 HG -0.01 0.00 -0.11 -0.04 1.64 1.48 2blsA1 LEU 161 HD13 -0.36 -0.01 -0.12 -0.04 0.93 0.40 2blsA1 LEU 161 HD23 0.01 -0.01 -0.13 -0.04 0.89 0.72 2blsA1 ALA 162 H -0.45 0.60 -0.15 -0.55 8.40 7.84 2blsA1 ALA 162 HA -0.53 0.04 0.34 -0.75 4.34 3.44 2blsA1 ALA 162 HB3 -0.71 -0.01 0.07 -0.04 1.41 0.71 2blsA1 VAL 163 H -0.18 0.29 -0.58 -0.55 8.24 7.22 2blsA1 VAL 163 HA -0.15 0.07 0.62 -0.75 4.13 3.91 2blsA1 VAL 163 HB -0.13 -0.03 -0.09 -0.04 2.12 1.84 2blsA1 VAL 163 HG13 -0.17 0.01 -0.12 -0.04 0.97 0.65 2blsA1 VAL 163 HG23 -0.03 0.03 -0.16 -0.04 0.95 0.75 2blsA1 LYS 164 H -0.15 0.51 -0.20 -0.55 8.42 8.02 2blsA1 LYS 164 HA -0.07 0.00 0.41 -0.75 4.32 3.91 2blsA1 LYS 164 HB2 0.00 0.14 0.19 -0.04 1.87 2.16 2blsA1 LYS 164 HB3 -0.01 -0.05 0.05 -0.04 1.79 1.74 2blsA1 LYS 164 HG2 -0.14 0.07 0.17 -0.04 1.46 1.52 2blsA1 LYS 164 HG3 -0.12 -0.01 0.17 -0.04 1.46 1.46 2blsA1 LYS 164 HD2 -0.23 -0.07 -0.00 -0.04 1.69 1.35 2blsA1 LYS 164 HD3 -0.09 0.03 0.06 -0.04 1.68 1.63 2blsA1 LYS 164 HE2 -0.10 -0.04 0.01 -0.04 2.99 2.82 2blsA1 LYS 164 HE3 -0.11 0.04 -0.02 -0.04 2.99 2.86 2blsA1 PRO 165 HA 0.01 0.08 0.46 -0.51 4.44 4.48 2blsA1 PRO 165 HB2 -0.01 -0.03 -0.05 -0.04 2.28 2.15 2blsA1 PRO 165 HB3 0.04 0.05 0.10 -0.04 2.02 2.17 2blsA1 PRO 165 HG2 -0.01 0.08 -0.06 -0.04 2.03 2.00 2blsA1 PRO 165 HG3 0.19 0.06 0.09 -0.04 2.03 2.33 2blsA1 PRO 165 HD2 -0.11 0.09 -0.16 -0.04 3.68 3.47 2blsA1 PRO 165 HD3 0.04 0.15 0.11 -0.04 3.65 3.91 2blsA1 SER 166 H -0.06 0.16 -0.32 -0.55 8.46 7.70 2blsA1 SER 166 HA -0.05 0.04 0.36 -0.75 4.49 4.10 2blsA1 SER 166 HB2 -0.08 -0.04 0.06 -0.04 3.95 3.86 2blsA1 SER 166 HB3 -0.09 0.03 0.06 -0.04 3.93 3.89 2blsA1 GLY 167 H -0.05 0.35 -0.71 -0.55 8.43 7.47 2blsA1 GLY 167 HA2 -0.04 0.06 0.30 -0.51 4.01 3.81 2blsA1 GLY 167 HA3 -0.04 0.05 0.47 -0.51 4.01 3.98 2blsA1 LEU 168 H -0.07 0.06 -0.68 -0.55 8.37 7.13 2blsA1 LEU 168 HA -0.06 0.06 0.55 -0.75 4.35 4.15 2blsA1 LEU 168 HB2 -0.11 0.04 -0.09 -0.04 1.64 1.44 2blsA1 LEU 168 HB3 -0.11 -0.13 -0.09 -0.04 1.64 1.27 2blsA1 LEU 168 HG -0.07 0.23 -0.16 -0.04 1.64 1.60 2blsA1 LEU 168 HD13 -0.10 -0.01 -0.11 -0.04 0.93 0.67 2blsA1 LEU 168 HD23 -0.07 -0.02 -0.08 -0.04 0.89 0.68 2blsA1 SER 169 H -0.07 0.05 0.13 -0.55 8.46 8.02 2blsA1 SER 169 HA -0.04 0.23 0.49 -0.75 4.49 4.42 2blsA1 SER 169 HB2 -0.02 -0.04 0.14 -0.04 3.95 3.99 2blsA1 SER 169 HB3 -0.04 0.14 0.12 -0.04 3.93 4.11 2blsA1 PHE 170 H 0.07 0.18 0.12 -0.55 8.34 8.16 2blsA1 PHE 170 HA -0.15 0.23 0.36 -0.75 4.62 4.32 2blsA1 PHE 170 HB2 -0.14 0.13 0.06 -0.04 3.15 3.15 2blsA1 PHE 170 HB3 -0.12 -0.14 0.06 -0.04 3.06 2.82 2blsA1 PHE 170 HD2 -0.15 0.06 -0.29 -0.04 7.28 6.86 2blsA1 PHE 170 HE2 -0.11 0.08 -0.17 -0.04 7.38 7.13 2blsA1 PHE 170 HZ -0.06 0.05 -0.10 -0.04 7.32 7.17 2blsA1 GLU 171 H 0.07 0.09 -0.14 -0.55 8.60 8.06 2blsA1 GLU 171 HA -0.18 0.10 0.36 -0.75 4.29 3.83 2blsA1 GLU 171 HB2 0.04 0.00 0.06 -0.04 2.09 2.15 2blsA1 GLU 171 HB3 -0.02 0.01 0.01 -0.04 1.99 1.95 2blsA1 GLU 171 HG2 -0.06 0.02 -0.11 -0.04 2.34 2.15 2blsA1 GLU 171 HG3 0.00 -0.02 0.04 -0.04 2.34 2.32 2blsA1 GLN 172 H -0.11 0.02 -0.33 -0.55 8.47 7.51 2blsA1 GLN 172 HA -0.13 0.06 0.58 -0.75 4.36 4.12 2blsA1 GLN 172 HB2 -0.08 -0.14 0.15 -0.04 2.15 2.03 2blsA1 GLN 172 HB3 -0.10 0.10 0.01 -0.04 2.02 1.98 2blsA1 GLN 172 HG2 -0.07 0.01 0.09 -0.04 2.40 2.38 2blsA1 GLN 172 HG3 -0.05 -0.03 0.03 -0.04 2.39 2.30 2blsA1 GLN 172 HE21 -0.05 0.06 -0.00 -0.04 6.97 6.94 2blsA1 GLN 172 HE22 -0.07 -0.03 0.02 -0.04 7.69 7.57 2blsA1 ALA 173 H -0.24 0.73 -0.22 -0.55 8.40 8.12 2blsA1 ALA 173 HA -0.20 0.06 0.37 -0.75 4.34 3.82 2blsA1 ALA 173 HB3 -0.29 0.05 -0.05 -0.04 1.41 1.07 2blsA1 MET 174 H -0.52 0.44 -0.24 -0.55 8.47 7.61 2blsA1 MET 174 HA -0.58 0.07 0.38 -0.75 4.52 3.63 2blsA1 MET 174 HB2 -0.83 0.10 0.02 -0.04 2.15 1.39 2blsA1 MET 174 HB3 -0.69 -0.01 0.09 -0.04 2.03 1.38 2blsA1 MET 174 HG2 -0.50 -0.02 -0.12 -0.04 2.63 1.95 2blsA1 MET 174 HG3 -2.07 -0.04 -0.20 -0.04 2.56 0.21 2blsA1 MET 174 HE3 -0.28 0.02 -0.23 -0.04 2.10 1.57 2blsA1 GLN 175 H -0.49 0.58 -0.14 -0.55 8.47 7.88 2blsA1 GLN 175 HA -0.43 -0.02 0.37 -0.75 4.36 3.53 2blsA1 GLN 175 HB2 -0.23 0.26 0.22 -0.04 2.15 2.37 2blsA1 GLN 175 HB3 -0.18 -0.13 0.23 -0.04 2.02 1.90 2blsA1 GLN 175 HG2 -0.10 0.01 -0.02 -0.04 2.40 2.25 2blsA1 GLN 175 HG3 -0.10 0.01 0.03 -0.04 2.39 2.29 2blsA1 GLN 175 HE21 0.13 -0.03 0.00 -0.04 6.97 7.03 2blsA1 GLN 175 HE22 -0.01 0.03 -0.01 -0.04 7.69 7.66 2blsA1 THR 176 H -0.19 0.36 0.02 -0.55 8.28 7.93 2blsA1 THR 176 HA -0.10 -0.02 0.38 -0.75 4.39 3.90 2blsA1 THR 176 HB -0.09 -0.02 0.05 -0.04 4.32 4.22 2blsA1 THR 176 HG23 -0.10 -0.00 0.10 -0.04 1.22 1.18 2blsA1 ARG 177 H -0.23 0.69 -0.38 -0.55 8.46 7.99 2blsA1 ARG 177 HA -0.09 0.15 0.84 -0.75 4.34 4.49 2blsA1 ARG 177 HB2 -0.19 0.34 0.11 -0.04 1.90 2.13 2blsA1 ARG 177 HB3 -0.11 -0.09 -0.04 -0.04 1.80 1.52 2blsA1 ARG 177 HG2 -0.08 -0.07 -0.01 -0.04 1.67 1.48 2blsA1 ARG 177 HG3 -0.09 0.00 -0.09 -0.04 1.67 1.46 2blsA1 ARG 177 HD2 -0.09 -0.03 -0.06 -0.04 3.22 3.00 2blsA1 ARG 177 HD3 -0.14 0.01 -0.00 -0.04 3.22 3.04 2blsA1 VAL 178 H -0.26 0.73 -0.01 -0.55 8.24 8.15 2blsA1 VAL 178 HA 0.04 0.16 0.88 -0.75 4.13 4.45 2blsA1 VAL 178 HB -0.27 0.03 0.11 -0.04 2.12 1.95 2blsA1 VAL 178 HG13 0.27 -0.01 -0.20 -0.04 0.97 0.98 2blsA1 VAL 178 HG23 0.01 -0.01 -0.21 -0.04 0.95 0.70 2blsA1 PHE 179 H -0.29 0.37 0.17 -0.55 8.34 8.04 2blsA1 PHE 179 HA -0.15 -0.02 0.39 -0.75 4.62 4.10 2blsA1 PHE 179 HB2 -0.26 -0.04 0.25 -0.04 3.15 3.06 2blsA1 PHE 179 HB3 -0.34 0.16 0.03 -0.04 3.06 2.88 2blsA1 PHE 179 HD2 -0.35 -0.00 -0.09 -0.04 7.28 6.80 2blsA1 PHE 179 HE2 -0.56 -0.06 -0.21 -0.04 7.38 6.51 2blsA1 PHE 179 HZ -0.54 -0.02 -0.22 -0.04 7.32 6.50 2blsA1 GLN 180 H 0.00 0.62 0.01 -0.55 8.47 8.57 2blsA1 GLN 180 HA -0.04 -0.06 0.26 -0.75 4.36 3.77 2blsA1 GLN 180 HB2 -0.06 0.20 0.07 -0.04 2.15 2.33 2blsA1 GLN 180 HB3 -0.04 -0.04 -0.04 -0.04 2.02 1.85 2blsA1 GLN 180 HG2 -0.08 -0.04 -0.09 -0.04 2.40 2.15 2blsA1 GLN 180 HG3 -0.07 -0.03 -0.15 -0.04 2.39 2.10 2blsA1 GLN 180 HE21 -0.06 -0.01 -0.06 -0.04 6.97 6.79 2blsA1 GLN 180 HE22 -0.09 -0.02 -0.11 -0.04 7.69 7.43 2blsA1 PRO 181 HA -0.00 -0.01 0.30 -0.51 4.44 4.22 2blsA1 PRO 181 HB2 0.02 -0.03 -0.07 -0.04 2.28 2.17 2blsA1 PRO 181 HB3 -0.00 -0.06 0.09 -0.04 2.02 2.01 2blsA1 PRO 181 HG2 0.03 0.09 -0.17 -0.04 2.03 1.93 2blsA1 PRO 181 HG3 -0.01 0.16 -0.16 -0.04 2.03 1.98 2blsA1 PRO 181 HD2 -0.00 -0.10 -1.02 -0.04 3.68 2.51 2blsA1 PRO 181 HD3 -0.04 0.36 -0.15 -0.04 3.65 3.78 2blsA1 LEU 182 H 0.06 0.47 -0.73 -0.55 8.37 7.62 2blsA1 LEU 182 HA 0.06 0.13 0.77 -0.75 4.35 4.55 2blsA1 LEU 182 HB2 0.16 0.02 0.07 -0.04 1.64 1.85 2blsA1 LEU 182 HB3 0.15 -0.09 0.07 -0.04 1.64 1.74 2blsA1 LEU 182 HG 0.15 0.08 -0.03 -0.04 1.64 1.79 2blsA1 LEU 182 HD13 0.41 -0.03 -0.10 -0.04 0.93 1.17 2blsA1 LEU 182 HD23 0.10 -0.00 -0.09 -0.04 0.89 0.85 2blsA1 LYS 183 H 0.00 0.83 0.01 -0.55 8.42 8.72 2blsA1 LYS 183 HA -0.04 0.00 0.28 -0.75 4.32 3.81 2blsA1 LYS 183 HB2 0.01 0.19 -0.02 -0.04 1.87 2.00 2blsA1 LYS 183 HB3 -0.01 -0.14 0.22 -0.04 1.79 1.82 2blsA1 LYS 183 HG2 -0.01 -0.09 0.01 -0.04 1.46 1.33 2blsA1 LYS 183 HG3 -0.01 0.08 -0.02 -0.04 1.46 1.47 2blsA1 LYS 183 HD2 0.00 0.16 -0.17 -0.04 1.69 1.64 2blsA1 LYS 183 HD3 0.00 -0.01 -0.07 -0.04 1.68 1.55 2blsA1 LYS 183 HE2 -0.00 -0.06 -0.01 -0.04 2.99 2.87 2blsA1 LYS 183 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2blsA1 LEU 184 H -0.02 0.58 -0.23 -0.55 8.37 8.16 2blsA1 LEU 184 HA -0.11 0.05 0.55 -0.75 4.35 4.08 2blsA1 LEU 184 HB2 -0.29 -0.08 0.15 -0.04 1.64 1.38 2blsA1 LEU 184 HB3 -0.30 -0.11 0.02 -0.04 1.64 1.21 2blsA1 LEU 184 HG 0.07 0.13 -0.13 -0.04 1.64 1.66 2blsA1 LEU 184 HD13 0.18 -0.02 -0.13 -0.04 0.93 0.92 2blsA1 LEU 184 HD23 0.08 0.01 -0.22 -0.04 0.89 0.72 2blsA1 ASN 185 H -0.15 0.81 0.04 -0.55 8.53 8.68 2blsA1 ASN 185 HA -0.37 0.05 0.22 -0.75 4.76 3.91 2blsA1 ASN 185 HB2 -0.17 -0.03 0.01 -0.04 2.88 2.65 2blsA1 ASN 185 HB3 -0.46 -0.03 -0.02 -0.04 2.79 2.24 2blsA1 ASN 185 HD21 -0.03 -0.01 0.06 -0.04 7.03 7.01 2blsA1 ASN 185 HD22 0.01 -0.07 0.04 -0.04 7.74 7.67 2blsA1 HIS 186 H -0.20 0.04 -0.34 -0.55 8.41 7.36 2blsA1 HIS 186 HA 0.26 0.33 0.90 -0.75 4.63 5.37 2blsA1 HIS 186 HB2 0.02 -0.12 0.01 -0.04 3.26 3.14 2blsA1 HIS 186 HB3 0.19 0.04 0.09 -0.04 3.20 3.48 2blsA1 HIS 186 HD2 -0.01 -0.03 -0.15 -0.04 6.97 6.74 2blsA1 HIS 186 HE1 0.07 -0.02 -0.06 -0.04 7.75 7.70 2blsA1 THR 187 H -0.85 0.40 -0.22 -0.55 8.28 7.06 2blsA1 THR 187 HA -0.47 0.26 0.87 -0.75 4.39 4.29 2blsA1 THR 187 HB -1.49 0.11 0.10 -0.04 4.32 3.00 2blsA1 THR 187 HG23 -1.33 0.02 -0.08 -0.04 1.22 -0.22 2blsA1 TRP 188 H -0.20 0.63 0.27 -0.55 7.97 8.13 2blsA1 TRP 188 HA -0.10 0.13 0.79 -0.75 4.62 4.69 2blsA1 TRP 188 HB2 -0.24 -0.03 -0.29 -0.04 3.23 2.63 2blsA1 TRP 188 HB3 -0.15 0.25 -0.23 -0.04 3.23 3.05 2blsA1 TRP 188 HD1 -0.17 0.12 -0.48 -0.04 7.22 6.64 2blsA1 TRP 188 HE1 -0.05 -0.01 -0.22 -0.04 10.20 9.89 2blsA1 TRP 188 HE3 -0.08 -0.03 0.12 -0.04 7.59 7.57 2blsA1 TRP 188 HZ2 -0.15 0.09 -0.01 -0.04 7.44 7.33 2blsA1 TRP 188 HZ3 -0.06 -0.07 0.02 -0.04 7.13 6.98 2blsA1 TRP 188 HH2 -0.08 -0.04 -0.01 -0.04 7.19 7.01 2blsA1 ILE 189 H 0.20 0.01 0.14 -0.55 8.25 8.05 2blsA1 ILE 189 HA 0.01 0.29 0.61 -0.75 4.18 4.33 2blsA1 ILE 189 HB 0.07 -0.05 0.11 -0.04 1.89 1.99 2blsA1 ILE 189 HG12 0.06 -0.01 -0.07 -0.04 1.49 1.43 2blsA1 ILE 189 HG13 0.07 0.07 -0.18 -0.04 1.21 1.12 2blsA1 ILE 189 HG23 0.02 -0.02 -0.07 -0.04 0.93 0.81 2blsA1 ILE 189 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.73 2blsA1 ASN 190 H 0.14 -0.02 0.18 -0.55 8.53 8.28 2blsA1 ASN 190 HA -0.06 0.28 1.00 -0.75 4.76 5.23 2blsA1 ASN 190 HB2 0.04 -0.10 0.07 -0.04 2.88 2.85 2blsA1 ASN 190 HB3 -0.03 0.06 -0.07 -0.04 2.79 2.71 2blsA1 ASN 190 HD21 -0.04 -0.00 -0.01 -0.04 7.03 6.93 2blsA1 ASN 190 HD22 -0.07 0.05 0.02 -0.04 7.74 7.69 2blsA1 VAL 191 H -0.24 0.20 0.03 -0.55 8.24 7.68 2blsA1 VAL 191 HA -0.49 0.39 1.45 -0.75 4.13 4.72 2blsA1 VAL 191 HB -0.67 0.03 -0.10 -0.04 2.12 1.35 2blsA1 VAL 191 HG13 -0.65 -0.01 -0.18 -0.04 0.97 0.09 2blsA1 VAL 191 HG23 -0.45 0.08 -0.35 -0.04 0.95 0.18 2blsA1 PRO 192 HA -0.29 0.13 0.37 -0.51 4.44 4.14 2blsA1 PRO 192 HB2 -0.48 -0.13 -0.04 -0.04 2.28 1.59 2blsA1 PRO 192 HB3 -0.47 0.07 0.09 -0.04 2.02 1.67 2blsA1 PRO 192 HG2 -1.65 0.04 -0.02 -0.04 2.03 0.36 2blsA1 PRO 192 HG3 -2.97 0.12 0.07 -0.04 2.03 -0.79 2blsA1 PRO 192 HD2 -1.10 0.06 0.02 -0.04 3.68 2.62 2blsA1 PRO 192 HD3 -1.56 0.26 0.29 -0.04 3.65 2.61 2blsA1 PRO 193 HA -0.13 0.12 0.42 -0.51 4.44 4.34 2blsA1 PRO 193 HB2 -0.09 0.03 0.04 -0.04 2.28 2.22 2blsA1 PRO 193 HB3 -0.07 0.07 0.10 -0.04 2.02 2.08 2blsA1 PRO 193 HG2 -0.08 0.05 0.09 -0.04 2.03 2.05 2blsA1 PRO 193 HG3 -0.08 0.09 0.10 -0.04 2.03 2.09 2blsA1 PRO 193 HD2 -0.16 0.09 0.22 -0.04 3.68 3.79 2blsA1 PRO 193 HD3 -0.16 0.20 0.20 -0.04 3.65 3.86 2blsA1 ALA 194 H -0.18 0.13 -0.21 -0.55 8.40 7.60 2blsA1 ALA 194 HA -0.08 0.10 0.41 -0.75 4.34 4.01 2blsA1 ALA 194 HB3 -0.11 0.02 0.01 -0.04 1.41 1.29 2blsA1 GLU 195 H -0.29 0.53 -0.54 -0.55 8.60 7.75 2blsA1 GLU 195 HA -0.10 0.24 1.04 -0.75 4.29 4.71 2blsA1 GLU 195 HB2 -0.51 0.11 -0.09 -0.04 2.09 1.56 2blsA1 GLU 195 HB3 -0.19 -0.01 0.03 -0.04 1.99 1.78 2blsA1 GLU 195 HG2 -0.21 -0.12 -0.47 -0.04 2.34 1.49 2blsA1 GLU 195 HG3 -0.85 0.01 -0.11 -0.04 2.34 1.34 2blsA1 GLU 196 H -0.14 0.36 -0.22 -0.55 8.60 8.06 2blsA1 GLU 196 HA -0.06 0.07 0.30 -0.75 4.29 3.84 2blsA1 GLU 196 HB2 -0.06 0.10 0.16 -0.04 2.09 2.25 2blsA1 GLU 196 HB3 -0.02 0.02 -0.07 -0.04 1.99 1.88 2blsA1 GLU 196 HG2 -0.03 0.01 0.00 -0.04 2.34 2.28 2blsA1 GLU 196 HG3 -0.10 0.04 -0.07 -0.04 2.34 2.17 2blsA1 LYS 197 H -0.04 0.15 -0.36 -0.55 8.42 7.62 2blsA1 LYS 197 HA 0.02 0.09 0.32 -0.75 4.32 3.99 2blsA1 LYS 197 HB2 0.01 0.00 0.05 -0.04 1.87 1.89 2blsA1 LYS 197 HB3 -0.01 -0.01 0.04 -0.04 1.79 1.77 2blsA1 LYS 197 HG2 -0.00 0.04 -0.45 -0.04 1.46 1.01 2blsA1 LYS 197 HG3 -0.00 -0.02 -0.07 -0.04 1.46 1.32 2blsA1 LYS 197 HD2 -0.03 0.02 -0.05 -0.04 1.69 1.59 2blsA1 LYS 197 HD3 -0.03 -0.04 -0.07 -0.04 1.68 1.50 2blsA1 LYS 197 HE2 -0.02 -0.04 -0.03 -0.04 2.99 2.86 2blsA1 LYS 197 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 2blsA1 ASN 198 H -0.03 0.19 -0.43 -0.55 8.53 7.72 2blsA1 ASN 198 HA -0.00 0.10 0.61 -0.75 4.76 4.72 2blsA1 ASN 198 HB2 -0.02 0.05 0.07 -0.04 2.88 2.94 2blsA1 ASN 198 HB3 -0.01 0.12 0.13 -0.04 2.79 2.98 2blsA1 ASN 198 HD21 -0.03 -0.04 -0.09 -0.04 7.03 6.83 2blsA1 ASN 198 HD22 -0.02 -0.04 -0.13 -0.04 7.74 7.50 2blsA1 TYR 199 H 0.05 0.46 -0.37 -0.55 8.29 7.87 2blsA1 TYR 199 HA -0.12 -0.01 0.71 -0.75 4.56 4.38 2blsA1 TYR 199 HB2 -0.21 -0.03 0.01 -0.04 3.06 2.78 2blsA1 TYR 199 HB3 -0.24 0.07 0.18 -0.04 2.98 2.96 2blsA1 TYR 199 HD2 -0.31 0.06 -0.02 -0.04 7.15 6.85 2blsA1 TYR 199 HE2 -0.66 -0.10 -0.08 -0.04 6.85 5.98 2blsA1 ALA 200 H 0.07 0.40 0.32 -0.55 8.40 8.65 2blsA1 ALA 200 HA -0.04 0.01 0.32 -0.75 4.34 3.88 2blsA1 ALA 200 HB3 -0.11 -0.00 0.04 -0.04 1.41 1.29 2blsA1 TRP 201 H 0.16 0.65 0.37 -0.55 7.97 8.61 2blsA1 TRP 201 HA -0.43 0.09 0.79 -0.75 4.62 4.32 2blsA1 TRP 201 HB2 -0.17 0.01 0.28 -0.04 3.23 3.31 2blsA1 TRP 201 HB3 -0.72 0.01 0.14 -0.04 3.23 2.62 2blsA1 TRP 201 HD1 -0.04 -0.03 0.08 -0.04 7.22 7.20 2blsA1 TRP 201 HE1 -0.03 -0.02 -0.02 -0.04 10.20 10.09 2blsA1 TRP 201 HE3 -0.66 0.00 -0.19 -0.04 7.59 6.70 2blsA1 TRP 201 HZ2 -0.03 -0.02 -0.03 -0.04 7.44 7.32 2blsA1 TRP 201 HZ3 -0.31 -0.08 -0.22 -0.04 7.13 6.47 2blsA1 TRP 201 HH2 -0.04 -0.02 -0.05 -0.04 7.19 7.04 2blsA1 GLY 202 H -0.09 0.44 0.39 -0.55 8.43 8.62 2blsA1 GLY 202 HA2 -0.98 0.25 0.83 -0.51 4.01 3.60 2blsA1 GLY 202 HA3 -0.34 -0.14 0.38 -0.51 4.01 3.40 2blsA1 TYR 203 H -0.16 0.59 0.37 -0.55 8.29 8.55 2blsA1 TYR 203 HA -0.03 0.37 1.17 -0.75 4.56 5.31 2blsA1 TYR 203 HB2 -0.05 0.26 0.31 -0.04 3.06 3.54 2blsA1 TYR 203 HB3 -0.03 -0.14 0.04 -0.04 2.98 2.80 2blsA1 TYR 203 HD2 -0.05 0.06 -0.14 -0.04 7.15 6.98 2blsA1 TYR 203 HE2 -0.03 0.05 -0.07 -0.04 6.85 6.75 2blsA1 ARG 204 H 0.04 0.65 0.24 -0.55 8.46 8.84 2blsA1 ARG 204 HA 0.06 0.24 1.17 -0.75 4.34 5.06 2blsA1 ARG 204 HB2 0.04 -0.00 -0.17 -0.04 1.90 1.73 2blsA1 ARG 204 HB3 0.03 -0.04 0.08 -0.04 1.80 1.83 2blsA1 ARG 204 HG2 0.04 -0.06 0.08 -0.04 1.67 1.69 2blsA1 ARG 204 HG3 0.05 0.27 0.21 -0.04 1.67 2.16 2blsA1 ARG 204 HD2 0.04 -0.07 -0.02 -0.04 3.22 3.13 2blsA1 ARG 204 HD3 0.03 -0.03 -0.03 -0.04 3.22 3.15 2blsA1 GLU 205 H 0.05 0.24 0.16 -0.55 8.60 8.50 2blsA1 GLU 205 HA 0.02 0.06 0.37 -0.75 4.29 3.99 2blsA1 GLU 205 HB2 0.02 0.14 0.20 -0.04 2.09 2.41 2blsA1 GLU 205 HB3 0.01 -0.00 0.19 -0.04 1.99 2.15 2blsA1 GLU 205 HG2 0.03 -0.05 -0.09 -0.04 2.34 2.19 2blsA1 GLU 205 HG3 0.02 0.04 -0.22 -0.04 2.34 2.14 2blsA1 GLY 206 H 0.07 0.06 -0.32 -0.55 8.43 7.69 2blsA1 GLY 206 HA2 0.05 0.02 0.19 -0.51 4.01 3.77 2blsA1 GLY 206 HA3 0.01 0.08 0.37 -0.51 4.01 3.96 2blsA1 LYS 207 H 0.06 0.21 -0.30 -0.55 8.42 7.84 2blsA1 LYS 207 HA -0.02 0.19 1.08 -0.75 4.32 4.81 2blsA1 LYS 207 HB2 -0.02 -0.03 0.03 -0.04 1.87 1.81 2blsA1 LYS 207 HB3 -0.05 -0.02 0.07 -0.04 1.79 1.75 2blsA1 LYS 207 HG2 -0.00 0.05 -0.45 -0.04 1.46 1.01 2blsA1 LYS 207 HG3 0.01 0.19 -0.02 -0.04 1.46 1.60 2blsA1 LYS 207 HD2 -0.01 -0.05 -0.00 -0.04 1.69 1.59 2blsA1 LYS 207 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.59 2blsA1 LYS 207 HE2 -0.01 0.11 -0.02 -0.04 2.99 3.03 2blsA1 LYS 207 HE3 -0.01 -0.06 0.01 -0.04 2.99 2.89 2blsA1 ALA 208 H -0.21 0.10 0.15 -0.55 8.40 7.90 2blsA1 ALA 208 HA -0.78 0.27 0.63 -0.75 4.34 3.71 2blsA1 ALA 208 HB3 -1.02 -0.03 0.16 -0.04 1.41 0.47 2blsA1 VAL 209 H -0.18 1.06 0.47 -0.55 8.24 9.04 2blsA1 VAL 209 HA 0.18 0.23 0.86 -0.75 4.13 4.64 2blsA1 VAL 209 HB 0.10 -0.02 -0.02 -0.04 2.12 2.14 2blsA1 VAL 209 HG13 -0.01 0.05 -0.40 -0.04 0.97 0.58 2blsA1 VAL 209 HG23 0.05 -0.02 -0.38 -0.04 0.95 0.56 2blsA1 HIS 210 H 0.23 0.25 0.14 -0.55 8.41 8.49 2blsA1 HIS 210 HA 0.12 0.11 0.91 -0.75 4.63 5.01 2blsA1 HIS 210 HB2 0.02 -0.02 0.05 -0.04 3.26 3.27 2blsA1 HIS 210 HB3 0.03 0.10 -0.03 -0.04 3.20 3.26 2blsA1 HIS 210 HD2 -0.28 -0.09 0.17 -0.04 6.97 6.72 2blsA1 HIS 210 HE1 -1.75 0.05 -0.10 -0.04 7.75 5.90 2blsA1 VAL 211 H 0.24 0.11 0.11 -0.55 8.24 8.14 2blsA1 VAL 211 HA 0.16 -0.12 0.39 -0.75 4.13 3.81 2blsA1 VAL 211 HB 0.13 -0.08 0.15 -0.04 2.12 2.28 2blsA1 VAL 211 HG13 0.10 0.01 -0.04 -0.04 0.97 1.00 2blsA1 VAL 211 HG23 0.25 0.08 -0.03 -0.04 0.95 1.20 2blsA1 SER 212 H 0.12 -0.00 0.22 -0.55 8.46 8.25 2blsA1 SER 212 HA 0.10 0.16 0.73 -0.75 4.49 4.73 2blsA1 SER 212 HB2 0.08 -0.09 0.12 -0.04 3.95 4.01 2blsA1 SER 212 HB3 0.07 0.13 0.08 -0.04 3.93 4.17 2blsA1 PRO 213 HA 0.05 0.05 0.57 -0.51 4.44 4.61 2blsA1 PRO 213 HB2 0.03 0.02 -0.01 -0.04 2.28 2.27 2blsA1 PRO 213 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 2blsA1 PRO 213 HG2 0.04 0.03 0.09 -0.04 2.03 2.15 2blsA1 PRO 213 HG3 0.04 0.06 0.10 -0.04 2.03 2.19 2blsA1 PRO 213 HD2 0.06 0.10 0.23 -0.04 3.68 4.03 2blsA1 PRO 213 HD3 0.07 0.21 0.31 -0.04 3.65 4.20 2blsA1 GLY 214 H 0.01 0.18 0.22 -0.55 8.43 8.29 2blsA1 GLY 214 HA2 0.03 0.11 0.40 -0.51 4.01 4.04 2blsA1 GLY 214 HA3 0.08 0.11 0.31 -0.51 4.01 4.01 2blsA1 ALA 215 H -0.01 0.29 0.10 -0.55 8.40 8.23 2blsA1 ALA 215 HA -0.04 -0.02 0.45 -0.75 4.34 3.98 2blsA1 ALA 215 HB3 -0.04 0.07 0.02 -0.04 1.41 1.42 2blsA1 LEU 216 H -0.09 0.12 0.15 -0.55 8.37 8.00 2blsA1 LEU 216 HA -0.19 -0.04 0.27 -0.75 4.35 3.63 2blsA1 LEU 216 HB2 -0.01 0.06 -0.54 -0.04 1.64 1.11 2blsA1 LEU 216 HB3 -0.06 0.00 0.07 -0.04 1.64 1.60 2blsA1 LEU 216 HG -0.14 0.10 -0.22 -0.04 1.64 1.34 2blsA1 LEU 216 HD13 -0.08 -0.01 -0.04 -0.04 0.93 0.75 2blsA1 LEU 216 HD23 0.09 0.00 -0.23 -0.04 0.89 0.71 2blsA1 ASP 217 H -0.20 0.26 -0.38 -0.55 8.40 7.53 2blsA1 ASP 217 HA -1.07 0.16 0.51 -0.75 4.63 3.47 2blsA1 ASP 217 HB2 -0.69 0.07 -0.09 -0.04 2.71 1.95 2blsA1 ASP 217 HB3 -0.27 0.10 -0.02 -0.04 2.70 2.47 2blsA1 ALA 218 H -0.25 0.14 -0.00 -0.55 8.40 7.74 2blsA1 ALA 218 HA -0.17 0.05 0.29 -0.75 4.34 3.76 2blsA1 ALA 218 HB3 -0.10 0.00 0.03 -0.04 1.41 1.30 2blsA1 GLU 219 H -0.48 -0.03 -0.65 -0.55 8.60 6.89 2blsA1 GLU 219 HA -0.90 0.04 0.19 -0.75 4.29 2.87 2blsA1 GLU 219 HB2 -0.38 0.03 -0.07 -0.04 2.09 1.62 2blsA1 GLU 219 HB3 -0.42 0.14 -0.02 -0.04 1.99 1.64 2blsA1 GLU 219 HG2 -0.64 0.08 -0.04 -0.04 2.34 1.70 2blsA1 GLU 219 HG3 -2.24 -0.04 -0.13 -0.04 2.34 -0.11 2blsA1 ALA 220 H -0.30 0.31 -0.18 -0.55 8.40 7.68 2blsA1 ALA 220 HA 0.02 0.20 0.85 -0.75 4.34 4.66 2blsA1 ALA 220 HB3 0.09 -0.00 0.11 -0.04 1.41 1.56 2blsA1 TYR 221 H -0.38 0.58 0.04 -0.55 8.29 7.98 2blsA1 TYR 221 HA 0.04 0.14 0.40 -0.75 4.56 4.39 2blsA1 TYR 221 HB2 0.05 -0.13 0.10 -0.04 3.06 3.04 2blsA1 TYR 221 HB3 0.06 0.12 -0.29 -0.04 2.98 2.83 2blsA1 TYR 221 HD2 0.02 -0.02 -0.09 -0.04 7.15 7.02 2blsA1 TYR 221 HE2 0.01 0.09 -0.06 -0.04 6.85 6.85 2blsA1 GLY 222 H -0.10 0.43 0.04 -0.55 8.43 8.26 2blsA1 GLY 222 HA2 -0.06 0.22 0.72 -0.51 4.01 4.39 2blsA1 GLY 222 HA3 -0.12 -0.14 0.23 -0.51 4.01 3.48 2blsA1 VAL 223 H -0.00 0.05 -0.15 -0.55 8.24 7.58 2blsA1 VAL 223 HA -0.09 0.36 0.82 -0.75 4.13 4.47 2blsA1 VAL 223 HB -0.17 -0.08 -0.01 -0.04 2.12 1.83 2blsA1 VAL 223 HG13 -0.58 0.03 -0.19 -0.04 0.97 0.18 2blsA1 VAL 223 HG23 -0.13 -0.01 -0.06 -0.04 0.95 0.71 2blsA1 LYS 224 H -0.12 0.80 0.38 -0.55 8.42 8.92 2blsA1 LYS 224 HA -0.06 0.21 0.94 -0.75 4.32 4.65 2blsA1 LYS 224 HB2 -0.15 -0.04 -0.08 -0.04 1.87 1.56 2blsA1 LYS 224 HB3 -0.16 0.01 -0.19 -0.04 1.79 1.42 2blsA1 LYS 224 HG2 -0.36 -0.00 -0.23 -0.04 1.46 0.83 2blsA1 LYS 224 HG3 -0.13 -0.06 -0.27 -0.04 1.46 0.96 2blsA1 LYS 224 HD2 -0.14 0.09 -0.20 -0.04 1.69 1.40 2blsA1 LYS 224 HD3 -0.36 -0.07 -0.20 -0.04 1.68 1.01 2blsA1 LYS 224 HE2 -0.08 -0.12 -0.11 -0.04 2.99 2.64 2blsA1 LYS 224 HE3 -0.06 -0.04 -0.36 -0.04 2.99 2.49 2blsA1 SER 225 H 0.06 0.53 0.27 -0.55 8.46 8.78 2blsA1 SER 225 HA -0.01 0.23 0.52 -0.75 4.49 4.48 2blsA1 SER 225 HB2 -0.21 0.06 -0.20 -0.04 3.95 3.57 2blsA1 SER 225 HB3 0.03 0.01 -0.12 -0.04 3.93 3.82 2blsA1 THR 226 H 0.07 0.09 0.13 -0.55 8.28 8.02 2blsA1 THR 226 HA 0.24 0.61 0.97 -0.75 4.39 5.46 2blsA1 THR 226 HB 0.08 0.16 0.03 -0.04 4.32 4.56 2blsA1 THR 226 HG23 0.07 0.07 -0.29 -0.04 1.22 1.03 2blsA1 ILE 227 H 0.17 0.31 0.12 -0.55 8.25 8.30 2blsA1 ILE 227 HA 0.18 0.10 0.19 -0.75 4.18 3.90 2blsA1 ILE 227 HB 0.35 0.03 -0.23 -0.04 1.89 2.00 2blsA1 ILE 227 HG12 0.20 0.09 0.00 -0.04 1.49 1.74 2blsA1 ILE 227 HG13 0.16 -0.03 0.20 -0.04 1.21 1.49 2blsA1 ILE 227 HG23 0.21 0.02 -0.20 -0.04 0.93 0.92 2blsA1 ILE 227 HD13 -0.05 -0.04 -0.01 -0.04 0.88 0.73 2blsA1 GLU 228 H 0.01 0.25 -0.10 -0.55 8.60 8.22 2blsA1 GLU 228 HA 0.14 0.14 0.52 -0.75 4.29 4.34 2blsA1 GLU 228 HB2 -0.05 -0.01 0.07 -0.04 2.09 2.05 2blsA1 GLU 228 HB3 -0.11 0.07 0.04 -0.04 1.99 1.95 2blsA1 GLU 228 HG2 -0.88 -0.00 0.01 -0.04 2.34 1.43 2blsA1 GLU 228 HG3 -0.24 0.16 0.16 -0.04 2.34 2.38 2blsA1 ASP 229 H 0.08 0.05 -0.34 -0.55 8.40 7.64 2blsA1 ASP 229 HA 0.08 0.12 0.23 -0.75 4.63 4.30 2blsA1 ASP 229 HB2 0.02 -0.08 0.06 -0.04 2.71 2.67 2blsA1 ASP 229 HB3 -0.04 0.05 -0.07 -0.04 2.70 2.61 2blsA1 MET 230 H 0.17 0.57 -0.16 -0.55 8.47 8.50 2blsA1 MET 230 HA 0.37 0.00 0.19 -0.75 4.52 4.32 2blsA1 MET 230 HB2 0.20 0.01 -0.02 -0.04 2.15 2.30 2blsA1 MET 230 HB3 0.27 0.01 -0.06 -0.04 2.03 2.20 2blsA1 MET 230 HG2 0.15 0.12 -0.05 -0.04 2.63 2.81 2blsA1 MET 230 HG3 0.18 -0.01 -0.22 -0.04 2.56 2.47 2blsA1 MET 230 HE3 0.43 0.01 -0.14 -0.04 2.10 2.36 2blsA1 ALA 231 H 0.23 0.47 -0.54 -0.55 8.40 8.01 2blsA1 ALA 231 HA 0.10 -0.01 0.30 -0.75 4.34 3.98 2blsA1 ALA 231 HB3 0.23 0.09 0.08 -0.04 1.41 1.77 2blsA1 ARG 232 H 0.15 0.49 -0.08 -0.55 8.46 8.47 2blsA1 ARG 232 HA 0.05 0.01 0.35 -0.75 4.34 4.00 2blsA1 ARG 232 HB2 0.11 0.01 0.12 -0.04 1.90 2.10 2blsA1 ARG 232 HB3 0.15 0.01 -0.05 -0.04 1.80 1.87 2blsA1 ARG 232 HG2 0.06 -0.02 0.03 -0.04 1.67 1.69 2blsA1 ARG 232 HG3 0.05 -0.05 0.03 -0.04 1.67 1.66 2blsA1 ARG 232 HD2 0.06 -0.09 -0.06 -0.04 3.22 3.09 2blsA1 ARG 232 HD3 0.05 0.25 0.09 -0.04 3.22 3.57 2blsA1 TRP 233 H 0.33 0.54 -0.27 -0.55 7.97 8.02 2blsA1 TRP 233 HA 0.04 -0.01 0.28 -0.75 4.62 4.17 2blsA1 TRP 233 HB2 0.17 -0.04 -0.07 -0.04 3.23 3.26 2blsA1 TRP 233 HB3 0.11 0.10 0.06 -0.04 3.23 3.45 2blsA1 TRP 233 HD1 0.06 -0.01 -0.13 -0.04 7.22 7.09 2blsA1 TRP 233 HE1 -0.68 -0.00 -0.14 -0.04 10.20 9.33 2blsA1 TRP 233 HE3 0.10 0.02 -0.07 -0.04 7.59 7.59 2blsA1 TRP 233 HZ2 -0.74 -0.09 -0.51 -0.04 7.44 6.06 2blsA1 TRP 233 HZ3 0.08 0.01 -0.10 -0.04 7.13 7.09 2blsA1 TRP 233 HH2 -0.07 0.06 -0.09 -0.04 7.19 7.05 2blsA1 VAL 234 H 0.08 0.61 -0.28 -0.55 8.24 8.10 2blsA1 VAL 234 HA -0.53 -0.01 0.18 -0.75 4.13 3.01 2blsA1 VAL 234 HB -0.09 0.14 0.06 -0.04 2.12 2.20 2blsA1 VAL 234 HG13 -0.35 -0.03 -0.26 -0.04 0.97 0.29 2blsA1 VAL 234 HG23 0.04 0.07 -0.09 -0.04 0.95 0.93 2blsA1 GLN 235 H -0.11 0.53 -0.09 -0.55 8.47 8.26 2blsA1 GLN 235 HA -0.21 -0.02 0.30 -0.75 4.36 3.68 2blsA1 GLN 235 HB2 -0.06 0.09 0.15 -0.04 2.15 2.29 2blsA1 GLN 235 HB3 -0.09 -0.00 -0.13 -0.04 2.02 1.76 2blsA1 GLN 235 HG2 -0.08 0.08 0.01 -0.04 2.40 2.37 2blsA1 GLN 235 HG3 -0.10 -0.08 -0.06 -0.04 2.39 2.11 2blsA1 GLN 235 HE21 -0.01 -0.10 -0.02 -0.04 6.97 6.80 2blsA1 GLN 235 HE22 -0.05 0.16 0.05 -0.04 7.69 7.81 2blsA1 SER 236 H -0.11 0.91 -0.13 -0.55 8.46 8.58 2blsA1 SER 236 HA -0.10 0.04 0.27 -0.75 4.49 3.94 2blsA1 SER 236 HB2 -0.17 0.09 0.06 -0.04 3.95 3.89 2blsA1 SER 236 HB3 -0.03 -0.09 -0.07 -0.04 3.93 3.70 2blsA1 ASN 237 H -0.50 0.53 -0.19 -0.55 8.53 7.82 2blsA1 ASN 237 HA -0.34 -0.02 0.34 -0.75 4.76 3.98 2blsA1 ASN 237 HB2 -1.02 0.10 0.03 -0.04 2.88 1.95 2blsA1 ASN 237 HB3 -0.80 -0.04 -0.07 -0.04 2.79 1.84 2blsA1 ASN 237 HD21 -2.88 -0.13 -0.07 -0.04 7.03 3.91 2blsA1 ASN 237 HD22 -1.26 0.62 0.05 -0.04 7.74 7.11 2blsA1 LEU 238 H -0.57 0.55 -0.41 -0.55 8.37 7.40 2blsA1 LEU 238 HA -0.39 -0.06 0.43 -0.75 4.35 3.58 2blsA1 LEU 238 HB2 -0.36 0.16 0.16 -0.04 1.64 1.55 2blsA1 LEU 238 HB3 -0.23 -0.04 -0.19 -0.04 1.64 1.14 2blsA1 LEU 238 HG -0.20 -0.11 -0.15 -0.04 1.64 1.13 2blsA1 LEU 238 HD13 -0.31 -0.03 -0.15 -0.04 0.93 0.40 2blsA1 LEU 238 HD23 -0.37 0.01 -0.34 -0.04 0.89 0.14 2blsA1 LYS 239 H -0.22 0.52 -0.45 -0.55 8.42 7.72 2blsA1 LYS 239 HA -0.11 0.08 0.58 -0.75 4.32 4.12 2blsA1 LYS 239 HB2 -0.08 -0.15 0.09 -0.04 1.87 1.68 2blsA1 LYS 239 HB3 -0.10 0.11 0.08 -0.04 1.79 1.84 2blsA1 LYS 239 HG2 -0.15 -0.04 -0.33 -0.04 1.46 0.91 2blsA1 LYS 239 HG3 -0.11 0.02 0.02 -0.04 1.46 1.35 2blsA1 LYS 239 HD2 -0.10 -0.00 -0.08 -0.04 1.69 1.46 2blsA1 LYS 239 HD3 -0.09 -0.03 -0.04 -0.04 1.68 1.48 2blsA1 LYS 239 HE2 -0.06 -0.04 -0.03 -0.04 2.99 2.82 2blsA1 LYS 239 HE3 -0.07 -0.02 -0.01 -0.04 2.99 2.85 2blsA1 PRO 240 HA -0.07 0.10 0.51 -0.51 4.44 4.47 2blsA1 PRO 240 HB2 -0.04 0.08 0.02 -0.04 2.28 2.30 2blsA1 PRO 240 HB3 -0.07 0.01 0.07 -0.04 2.02 1.99 2blsA1 PRO 240 HG2 -0.06 -0.03 0.02 -0.04 2.03 1.92 2blsA1 PRO 240 HG3 -0.09 0.13 -0.04 -0.04 2.03 1.99 2blsA1 PRO 240 HD2 -0.08 -0.00 0.10 -0.04 3.68 3.65 2blsA1 PRO 240 HD3 -0.13 0.37 -0.67 -0.04 3.65 3.19 2blsA1 LEU 241 H -0.05 0.16 -0.12 -0.55 8.37 7.82 2blsA1 LEU 241 HA -0.03 0.10 0.41 -0.75 4.35 4.08 2blsA1 LEU 241 HB2 -0.04 -0.00 0.04 -0.04 1.64 1.60 2blsA1 LEU 241 HB3 -0.03 -0.01 0.09 -0.04 1.64 1.65 2blsA1 LEU 241 HG -0.04 0.01 0.02 -0.04 1.64 1.60 2blsA1 LEU 241 HD13 -0.03 -0.01 0.01 -0.04 0.93 0.86 2blsA1 LEU 241 HD23 -0.02 0.01 -0.05 -0.04 0.89 0.78 2blsA1 ASP 242 H -0.04 0.20 -0.95 -0.55 8.40 7.05 2blsA1 ASP 242 HA -0.03 0.05 0.50 -0.75 4.63 4.40 2blsA1 ASP 242 HB2 -0.05 0.34 0.00 -0.04 2.71 2.96 2blsA1 ASP 242 HB3 -0.03 -0.08 0.01 -0.04 2.70 2.56 2blsA1 ILE 243 H -0.02 0.67 -0.04 -0.55 8.25 8.30 2blsA1 ILE 243 HA -0.01 0.15 0.94 -0.75 4.18 4.51 2blsA1 ILE 243 HB 0.01 -0.05 0.12 -0.04 1.89 1.93 2blsA1 ILE 243 HG12 0.01 0.09 -0.43 -0.04 1.49 1.11 2blsA1 ILE 243 HG13 0.02 -0.12 -0.08 -0.04 1.21 0.99 2blsA1 ILE 243 HG23 -0.01 0.07 0.05 -0.04 0.93 0.99 2blsA1 ILE 243 HD13 0.01 0.05 -0.14 -0.04 0.88 0.76 2blsA1 ASN 244 H 0.00 0.07 0.12 -0.55 8.53 8.17 2blsA1 ASN 244 HA -0.01 0.18 0.54 -0.75 4.76 4.72 2blsA1 ASN 244 HB2 -0.00 -0.05 0.05 -0.04 2.88 2.83 2blsA1 ASN 244 HB3 -0.01 0.01 0.04 -0.04 2.79 2.79 2blsA1 ASN 244 HD21 -0.01 0.12 0.03 -0.04 7.03 7.14 2blsA1 ASN 244 HD22 -0.01 -0.03 -0.03 -0.04 7.74 7.63 2blsA1 GLU 245 H 0.00 0.09 0.06 -0.55 8.60 8.20 2blsA1 GLU 245 HA -0.00 0.03 0.43 -0.75 4.29 3.99 2blsA1 GLU 245 HB2 0.01 -0.17 0.10 -0.04 2.09 2.00 2blsA1 GLU 245 HB3 -0.00 0.05 0.13 -0.04 1.99 2.12 2blsA1 GLU 245 HG2 0.01 -0.01 0.10 -0.04 2.34 2.41 2blsA1 GLU 245 HG3 0.01 0.12 0.07 -0.04 2.34 2.50 2blsA1 LYS 246 H -0.00 0.12 0.26 -0.55 8.42 8.24 2blsA1 LYS 246 HA -0.00 0.21 0.43 -0.75 4.32 4.21 2blsA1 LYS 246 HB2 -0.00 0.08 0.11 -0.04 1.87 2.01 2blsA1 LYS 246 HB3 -0.00 -0.03 0.20 -0.04 1.79 1.91 2blsA1 LYS 246 HG2 0.00 -0.00 -0.32 -0.04 1.46 1.09 2blsA1 LYS 246 HG3 0.00 0.03 -0.13 -0.04 1.46 1.31 2blsA1 LYS 246 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.66 2blsA1 LYS 246 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 2blsA1 LYS 246 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 2blsA1 LYS 246 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.92 2blsA1 THR 247 H -0.00 0.07 -0.06 -0.55 8.28 7.74 2blsA1 THR 247 HA 0.01 0.16 0.38 -0.75 4.39 4.19 2blsA1 THR 247 HB 0.00 0.07 -0.02 -0.04 4.32 4.33 2blsA1 THR 247 HG23 -0.00 0.04 -0.17 -0.04 1.22 1.05 2blsA1 LEU 248 H 0.01 0.07 -0.30 -0.55 8.37 7.61 2blsA1 LEU 248 HA 0.05 0.03 0.35 -0.75 4.35 4.03 2blsA1 LEU 248 HB2 0.03 0.02 0.10 -0.04 1.64 1.75 2blsA1 LEU 248 HB3 0.03 0.08 0.05 -0.04 1.64 1.76 2blsA1 LEU 248 HG 0.08 0.03 -0.17 -0.04 1.64 1.54 2blsA1 LEU 248 HD13 0.12 -0.01 -0.00 -0.04 0.93 1.00 2blsA1 LEU 248 HD23 0.07 0.07 0.04 -0.04 0.89 1.03 2blsA1 GLN 249 H 0.02 0.54 -0.27 -0.55 8.47 8.21 2blsA1 GLN 249 HA 0.01 0.01 0.32 -0.75 4.36 3.94 2blsA1 GLN 249 HB2 -0.00 0.12 -0.03 -0.04 2.15 2.20 2blsA1 GLN 249 HB3 0.00 0.13 0.07 -0.04 2.02 2.19 2blsA1 GLN 249 HG2 -0.00 0.02 -0.40 -0.04 2.40 1.98 2blsA1 GLN 249 HG3 -0.01 -0.12 -0.24 -0.04 2.39 1.98 2blsA1 GLN 249 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.88 2blsA1 GLN 249 HE22 -0.01 -0.06 -0.08 -0.04 7.69 7.50 2blsA1 GLN 250 H 0.02 0.31 -0.54 -0.55 8.47 7.71 2blsA1 GLN 250 HA 0.01 0.06 0.55 -0.75 4.36 4.22 2blsA1 GLN 250 HB2 0.01 0.13 0.17 -0.04 2.15 2.43 2blsA1 GLN 250 HB3 0.03 -0.01 -0.03 -0.04 2.02 1.97 2blsA1 GLN 250 HG2 0.01 -0.03 0.00 -0.04 2.40 2.34 2blsA1 GLN 250 HG3 0.01 -0.03 0.04 -0.04 2.39 2.37 2blsA1 GLN 250 HE21 -0.00 -0.03 -0.04 -0.04 6.97 6.86 2blsA1 GLN 250 HE22 -0.00 -0.01 -0.06 -0.04 7.69 7.58 2blsA1 GLY 251 H 0.04 0.88 0.05 -0.55 8.43 8.85 2blsA1 GLY 251 HA2 0.07 0.00 0.10 -0.51 4.01 3.67 2blsA1 GLY 251 HA3 0.07 0.01 0.07 -0.51 4.01 3.66 2blsA1 ILE 252 H 0.06 0.76 -0.19 -0.55 8.25 8.34 2blsA1 ILE 252 HA 0.12 -0.05 0.33 -0.75 4.18 3.84 2blsA1 ILE 252 HB 0.01 0.13 0.08 -0.04 1.89 2.07 2blsA1 ILE 252 HG12 -0.06 -0.04 -0.06 -0.04 1.49 1.29 2blsA1 ILE 252 HG13 0.10 -0.09 -0.01 -0.04 1.21 1.17 2blsA1 ILE 252 HG23 -0.06 0.01 -0.16 -0.04 0.93 0.67 2blsA1 ILE 252 HD13 0.03 0.02 -0.18 -0.04 0.88 0.72 2blsA1 GLN 253 H 0.02 0.38 -0.22 -0.55 8.47 8.10 2blsA1 GLN 253 HA 0.00 0.02 0.36 -0.75 4.36 3.99 2blsA1 GLN 253 HB2 0.01 0.06 0.02 -0.04 2.15 2.20 2blsA1 GLN 253 HB3 -0.01 -0.08 0.05 -0.04 2.02 1.93 2blsA1 GLN 253 HG2 -0.03 -0.06 0.03 -0.04 2.40 2.31 2blsA1 GLN 253 HG3 -0.00 0.36 0.20 -0.04 2.39 2.91 2blsA1 GLN 253 HE21 -0.02 -0.04 -0.02 -0.04 6.97 6.84 2blsA1 GLN 253 HE22 -0.03 -0.01 -0.01 -0.04 7.69 7.61 2blsA1 LEU 254 H 0.07 0.62 -0.24 -0.55 8.37 8.27 2blsA1 LEU 254 HA 0.09 -0.04 0.53 -0.75 4.35 4.17 2blsA1 LEU 254 HB2 0.10 0.16 0.24 -0.04 1.64 2.10 2blsA1 LEU 254 HB3 0.15 -0.07 0.01 -0.04 1.64 1.69 2blsA1 LEU 254 HG 0.13 -0.08 0.03 -0.04 1.64 1.68 2blsA1 LEU 254 HD13 0.05 -0.00 -0.02 -0.04 0.93 0.92 2blsA1 LEU 254 HD23 0.06 0.01 -0.06 -0.04 0.89 0.86 2blsA1 ALA 255 H 0.16 0.58 -0.08 -0.55 8.40 8.52 2blsA1 ALA 255 HA 0.25 0.01 0.54 -0.75 4.34 4.40 2blsA1 ALA 255 HB3 0.29 0.08 0.08 -0.04 1.41 1.81 2blsA1 GLN 256 H 0.13 0.33 -0.42 -0.55 8.47 7.97 2blsA1 GLN 256 HA 0.14 0.06 0.59 -0.75 4.36 4.39 2blsA1 GLN 256 HB2 -0.03 0.07 0.04 -0.04 2.15 2.19 2blsA1 GLN 256 HB3 -0.08 -0.07 0.12 -0.04 2.02 1.96 2blsA1 GLN 256 HG2 -0.38 -0.07 -0.07 -0.04 2.40 1.84 2blsA1 GLN 256 HG3 -0.06 0.03 -0.08 -0.04 2.39 2.23 2blsA1 GLN 256 HE21 -0.18 0.37 0.03 -0.04 6.97 7.15 2blsA1 GLN 256 HE22 -0.27 -0.10 -0.04 -0.04 7.69 7.24 2blsA1 SER 257 H 0.09 0.36 -0.29 -0.55 8.46 8.07 2blsA1 SER 257 HA -0.14 0.07 0.73 -0.75 4.49 4.39 2blsA1 SER 257 HB2 -0.24 0.11 0.12 -0.04 3.95 3.90 2blsA1 SER 257 HB3 -0.39 0.01 -0.05 -0.04 3.93 3.46 2blsA1 ARG 258 H -0.28 0.89 0.28 -0.55 8.46 8.79 2blsA1 ARG 258 HA -0.02 0.27 0.82 -0.75 4.34 4.66 2blsA1 ARG 258 HB2 -0.19 -0.09 0.18 -0.04 1.90 1.75 2blsA1 ARG 258 HB3 0.02 -0.02 -0.07 -0.04 1.80 1.68 2blsA1 ARG 258 HG2 -0.10 0.00 -0.25 -0.04 1.67 1.28 2blsA1 ARG 258 HG3 -0.16 0.07 -0.28 -0.04 1.67 1.27 2blsA1 ARG 258 HD2 -0.32 0.01 -0.10 -0.04 3.22 2.77 2blsA1 ARG 258 HD3 -0.94 -0.04 -0.11 -0.04 3.22 2.10 2blsA1 TYR 259 H 0.16 0.67 0.29 -0.55 8.29 8.86 2blsA1 TYR 259 HA -0.28 0.11 0.75 -0.75 4.56 4.39 2blsA1 TYR 259 HB2 -0.14 0.20 0.09 -0.04 3.06 3.17 2blsA1 TYR 259 HB3 -0.73 -0.11 0.04 -0.04 2.98 2.13 2blsA1 TYR 259 HD2 -0.10 0.13 0.06 -0.04 7.15 7.21 2blsA1 TYR 259 HE2 -0.02 0.01 -0.03 -0.04 6.85 6.76 2blsA1 TRP 260 H 0.31 0.25 0.20 -0.55 7.97 8.18 2blsA1 TRP 260 HA 0.13 0.22 0.77 -0.75 4.62 4.99 2blsA1 TRP 260 HB2 0.14 -0.08 -0.12 -0.04 3.23 3.13 2blsA1 TRP 260 HB3 0.10 0.01 -0.05 -0.04 3.23 3.25 2blsA1 TRP 260 HD1 0.13 0.07 -0.11 -0.04 7.22 7.27 2blsA1 TRP 260 HE1 0.04 -0.03 -0.15 -0.04 10.20 10.01 2blsA1 TRP 260 HE3 0.09 0.06 -0.31 -0.04 7.59 7.39 2blsA1 TRP 260 HZ2 0.27 -0.13 -0.13 -0.04 7.44 7.42 2blsA1 TRP 260 HZ3 0.10 0.07 -0.04 -0.04 7.13 7.22 2blsA1 TRP 260 HH2 0.22 -0.02 0.00 -0.04 7.19 7.35 2blsA1 GLN 261 H 0.33 0.58 0.33 -0.55 8.47 9.16 2blsA1 GLN 261 HA 0.00 0.39 1.09 -0.75 4.36 5.09 2blsA1 GLN 261 HB2 0.14 -0.02 -0.16 -0.04 2.15 2.07 2blsA1 GLN 261 HB3 0.08 -0.07 0.06 -0.04 2.02 2.06 2blsA1 GLN 261 HG2 -0.16 -0.01 -0.19 -0.04 2.40 2.00 2blsA1 GLN 261 HG3 -0.68 0.08 -0.11 -0.04 2.39 1.64 2blsA1 GLN 261 HE21 0.12 -0.06 -0.06 -0.04 6.97 6.94 2blsA1 GLN 261 HE22 0.14 0.02 -0.11 -0.04 7.69 7.70 2blsA1 THR 262 H -0.07 0.64 0.05 -0.55 8.28 8.35 2blsA1 THR 262 HA -0.02 0.11 0.64 -0.75 4.39 4.37 2blsA1 THR 262 HB 0.00 0.04 -0.15 -0.04 4.32 4.17 2blsA1 THR 262 HG23 0.02 -0.01 -0.04 -0.04 1.22 1.15 2blsA1 GLY 263 H -0.05 0.18 0.09 -0.55 8.43 8.11 2blsA1 GLY 263 HA2 -0.05 0.03 0.35 -0.51 4.01 3.83 2blsA1 GLY 263 HA3 -0.05 0.02 0.37 -0.51 4.01 3.83 2blsA1 ASP 264 H -0.07 0.11 0.24 -0.55 8.40 8.13 2blsA1 ASP 264 HA -0.15 0.23 0.89 -0.75 4.63 4.85 2blsA1 ASP 264 HB2 -0.04 -0.01 0.23 -0.04 2.71 2.85 2blsA1 ASP 264 HB3 -0.06 -0.01 0.06 -0.04 2.70 2.64 2blsA1 MET 265 H -0.12 0.44 -0.12 -0.55 8.47 8.12 2blsA1 MET 265 HA 0.03 0.29 0.97 -0.75 4.52 5.06 2blsA1 MET 265 HB2 0.04 -0.13 -0.02 -0.04 2.15 2.01 2blsA1 MET 265 HB3 0.02 0.11 0.10 -0.04 2.03 2.22 2blsA1 MET 265 HG2 0.22 0.06 0.05 -0.04 2.63 2.91 2blsA1 MET 265 HG3 0.18 -0.05 -0.07 -0.04 2.56 2.59 2blsA1 MET 265 HE3 0.20 0.00 -0.09 -0.04 2.10 2.17 2blsA1 TYR 266 H 0.28 0.65 0.41 -0.55 8.29 9.08 2blsA1 TYR 266 HA 0.17 0.32 1.17 -0.75 4.56 5.46 2blsA1 TYR 266 HB2 0.12 -0.06 0.05 -0.04 3.06 3.13 2blsA1 TYR 266 HB3 0.11 -0.02 -0.04 -0.04 2.98 2.99 2blsA1 TYR 266 HD2 0.09 0.11 -0.19 -0.04 7.15 7.11 2blsA1 TYR 266 HE2 0.05 -0.08 -0.11 -0.04 6.85 6.67 2blsA1 GLN 267 H 0.38 0.60 0.28 -0.55 8.47 9.18 2blsA1 GLN 267 HA 0.33 0.11 0.91 -0.75 4.36 4.96 2blsA1 GLN 267 HB2 0.32 -0.05 0.02 -0.04 2.15 2.41 2blsA1 GLN 267 HB3 0.59 -0.12 0.14 -0.04 2.02 2.59 2blsA1 GLN 267 HG2 0.26 -0.03 0.03 -0.04 2.40 2.61 2blsA1 GLN 267 HG3 0.29 0.32 -0.22 -0.04 2.39 2.74 2blsA1 GLN 267 HE21 0.31 -0.03 -0.08 -0.04 6.97 7.12 2blsA1 GLN 267 HE22 0.22 0.37 -0.04 -0.04 7.69 8.20 2blsA1 GLY 268 H 0.32 0.38 0.26 -0.55 8.43 8.84 2blsA1 GLY 268 HA2 0.46 0.28 0.83 -0.51 4.01 5.07 2blsA1 GLY 268 HA3 0.32 0.06 0.31 -0.51 4.01 4.19 2blsA1 LEU 269 H 0.30 0.94 0.36 -0.55 8.37 9.41 2blsA1 LEU 269 HA -0.06 0.11 0.66 -0.75 4.35 4.30 2blsA1 LEU 269 HB2 0.18 -0.02 0.28 -0.04 1.64 2.03 2blsA1 LEU 269 HB3 0.08 -0.06 0.15 -0.04 1.64 1.77 2blsA1 LEU 269 HG -0.12 -0.05 -0.01 -0.04 1.64 1.42 2blsA1 LEU 269 HD13 -0.51 -0.00 -0.14 -0.04 0.93 0.23 2blsA1 LEU 269 HD23 0.09 0.04 -0.15 -0.04 0.89 0.83 2blsA1 GLY 270 H -0.03 0.26 0.10 -0.55 8.43 8.21 2blsA1 GLY 270 HA2 0.03 -0.08 0.35 -0.51 4.01 3.80 2blsA1 GLY 270 HA3 -0.06 0.18 0.64 -0.51 4.01 4.26 2blsA1 TRP 271 H 0.12 0.46 -0.16 -0.55 7.97 7.84 2blsA1 TRP 271 HA 0.13 0.02 0.29 -0.75 4.62 4.31 2blsA1 TRP 271 HB2 0.10 0.18 -0.09 -0.04 3.23 3.38 2blsA1 TRP 271 HB3 0.07 -0.05 -0.04 -0.04 3.23 3.17 2blsA1 TRP 271 HD1 0.06 0.06 -0.12 -0.04 7.22 7.17 2blsA1 TRP 271 HE1 -0.19 -0.01 -0.04 -0.04 10.20 9.93 2blsA1 TRP 271 HE3 0.04 0.14 -0.11 -0.04 7.59 7.62 2blsA1 TRP 271 HZ2 -0.76 -0.00 -0.13 -0.04 7.44 6.51 2blsA1 TRP 271 HZ3 0.05 -0.07 -0.25 -0.04 7.13 6.82 2blsA1 TRP 271 HH2 -0.00 -0.05 -0.16 -0.04 7.19 6.93 2blsA1 GLU 272 H 0.52 0.24 0.33 -0.55 8.60 9.15 2blsA1 GLU 272 HA 0.34 0.17 1.04 -0.75 4.29 5.08 2blsA1 GLU 272 HB2 0.30 -0.02 0.11 -0.04 2.09 2.45 2blsA1 GLU 272 HB3 0.35 -0.02 0.07 -0.04 1.99 2.35 2blsA1 GLU 272 HG2 0.30 -0.01 0.02 -0.04 2.34 2.61 2blsA1 GLU 272 HG3 0.31 0.16 -0.35 -0.04 2.34 2.43 2blsA1 MET 273 H 0.33 0.65 0.40 -0.55 8.47 9.31 2blsA1 MET 273 HA 0.25 0.38 1.34 -0.75 4.52 5.74 2blsA1 MET 273 HB2 0.15 -0.04 -0.11 -0.04 2.15 2.11 2blsA1 MET 273 HB3 0.08 -0.00 -0.03 -0.04 2.03 2.04 2blsA1 MET 273 HG2 -0.04 0.05 -0.14 -0.04 2.63 2.46 2blsA1 MET 273 HG3 0.06 0.04 -0.54 -0.04 2.56 2.08 2blsA1 MET 273 HE3 0.31 0.06 -0.47 -0.04 2.10 1.97 2blsA1 LEU 274 H 0.25 0.51 0.37 -0.55 8.37 8.95 2blsA1 LEU 274 HA 0.31 0.26 0.90 -0.75 4.35 5.07 2blsA1 LEU 274 HB2 0.14 -0.04 0.10 -0.04 1.64 1.79 2blsA1 LEU 274 HB3 0.07 -0.02 0.13 -0.04 1.64 1.78 2blsA1 LEU 274 HG 0.11 0.21 -0.07 -0.04 1.64 1.85 2blsA1 LEU 274 HD13 0.15 -0.06 -0.31 -0.04 0.93 0.67 2blsA1 LEU 274 HD23 -0.07 -0.04 -0.10 -0.04 0.89 0.63 2blsA1 ASP 275 H 0.23 0.13 0.16 -0.55 8.40 8.37 2blsA1 ASP 275 HA 0.16 0.19 0.70 -0.75 4.63 4.93 2blsA1 ASP 275 HB2 0.08 -0.03 -0.03 -0.04 2.71 2.69 2blsA1 ASP 275 HB3 0.10 0.10 0.14 -0.04 2.70 2.99 2blsA1 TRP 276 H 0.28 0.59 0.18 -0.55 7.97 8.48 2blsA1 TRP 276 HA 0.12 0.03 0.69 -0.75 4.62 4.71 2blsA1 TRP 276 HB2 0.15 -0.03 -0.39 -0.04 3.23 2.92 2blsA1 TRP 276 HB3 0.07 -0.05 -0.27 -0.04 3.23 2.93 2blsA1 TRP 276 HD1 0.06 -0.00 -0.30 -0.04 7.22 6.94 2blsA1 TRP 276 HE1 0.08 0.02 -0.06 -0.04 10.20 10.19 2blsA1 TRP 276 HE3 0.43 0.05 -0.09 -0.04 7.59 7.93 2blsA1 TRP 276 HZ2 0.13 0.06 -0.02 -0.04 7.44 7.57 2blsA1 TRP 276 HZ3 0.94 0.00 -0.06 -0.04 7.13 7.97 2blsA1 TRP 276 HH2 0.30 0.05 -0.07 -0.04 7.19 7.43 2blsA1 PRO 277 HA -2.72 -0.01 0.36 -0.51 4.44 1.56 2blsA1 PRO 277 HB2 -0.45 0.05 -0.23 -0.04 2.28 1.62 2blsA1 PRO 277 HB3 -0.70 0.03 0.05 -0.04 2.02 1.36 2blsA1 PRO 277 HG2 -0.20 0.00 0.05 -0.04 2.03 1.84 2blsA1 PRO 277 HG3 -0.22 0.02 0.09 -0.04 2.03 1.88 2blsA1 PRO 277 HD2 -0.12 0.08 -0.03 -0.04 3.68 3.56 2blsA1 PRO 277 HD3 -0.09 0.11 0.46 -0.04 3.65 4.09 2blsA1 VAL 278 H -0.99 0.08 0.11 -0.55 8.24 6.90 2blsA1 VAL 278 HA -0.21 0.29 0.55 -0.75 4.13 4.02 2blsA1 VAL 278 HB -0.46 -0.09 -0.45 -0.04 2.12 1.08 2blsA1 VAL 278 HG13 -0.22 0.03 -0.05 -0.04 0.97 0.69 2blsA1 VAL 278 HG23 -0.00 -0.00 -0.03 -0.04 0.95 0.87 2blsA1 ASN 279 H -0.28 0.21 0.12 -0.55 8.53 8.04 2blsA1 ASN 279 HA -0.36 0.27 0.92 -0.75 4.76 4.83 2blsA1 ASN 279 HB2 -0.19 0.13 0.04 -0.04 2.88 2.82 2blsA1 ASN 279 HB3 -0.21 -0.02 0.22 -0.04 2.79 2.74 2blsA1 ASN 279 HD21 -0.14 0.01 0.03 -0.04 7.03 6.89 2blsA1 ASN 279 HD22 -0.13 0.09 0.04 -0.04 7.74 7.69 2blsA1 PRO 280 HA -0.99 0.09 0.29 -0.51 4.44 3.32 2blsA1 PRO 280 HB2 -0.90 0.02 -0.06 -0.04 2.28 1.30 2blsA1 PRO 280 HB3 -2.67 0.10 0.05 -0.04 2.02 -0.54 2blsA1 PRO 280 HG2 -0.59 0.03 0.06 -0.04 2.03 1.49 2blsA1 PRO 280 HG3 -1.61 0.14 0.06 -0.04 2.03 0.58 2blsA1 PRO 280 HD2 -0.44 0.04 0.25 -0.04 3.68 3.49 2blsA1 PRO 280 HD3 -0.64 0.58 0.29 -0.04 3.65 3.84 2blsA1 ASP 281 H -0.37 0.11 -0.38 -0.55 8.40 7.22 2blsA1 ASP 281 HA -0.22 0.06 0.33 -0.75 4.63 4.05 2blsA1 ASP 281 HB2 -0.18 -0.07 0.09 -0.04 2.71 2.51 2blsA1 ASP 281 HB3 -0.14 0.04 -0.03 -0.04 2.70 2.53 2blsA1 SER 282 H -0.21 0.09 -0.08 -0.55 8.46 7.72 2blsA1 SER 282 HA -0.11 0.01 0.32 -0.75 4.49 3.95 2blsA1 SER 282 HB2 -0.11 0.02 0.05 -0.04 3.95 3.87 2blsA1 SER 282 HB3 -0.13 -0.03 0.14 -0.04 3.93 3.87 2blsA1 ILE 283 H -0.31 0.41 -0.23 -0.55 8.25 7.57 2blsA1 ILE 283 HA -0.10 0.03 0.05 -0.75 4.18 3.41 2blsA1 ILE 283 HB -0.18 -0.00 -0.08 -0.04 1.89 1.58 2blsA1 ILE 283 HG12 -0.49 0.16 0.09 -0.04 1.49 1.21 2blsA1 ILE 283 HG13 -0.53 0.01 -0.09 -0.04 1.21 0.56 2blsA1 ILE 283 HG23 -0.52 0.01 -0.09 -0.04 0.93 0.29 2blsA1 ILE 283 HD13 -0.94 0.00 -0.24 -0.04 0.88 -0.33 2blsA1 ILE 284 H -0.23 0.81 -0.04 -0.55 8.25 8.23 2blsA1 ILE 284 HA -0.07 -0.01 0.45 -0.75 4.18 3.78 2blsA1 ILE 284 HB -0.14 -0.05 0.14 -0.04 1.89 1.80 2blsA1 ILE 284 HG12 -0.09 -0.06 -0.17 -0.04 1.49 1.12 2blsA1 ILE 284 HG13 -0.28 0.37 0.12 -0.04 1.21 1.38 2blsA1 ILE 284 HG23 -0.05 -0.00 -0.07 -0.04 0.93 0.76 2blsA1 ILE 284 HD13 -0.16 -0.04 -0.09 -0.04 0.88 0.55 2blsA1 ASN 285 H -0.11 0.75 0.13 -0.55 8.53 8.75 2blsA1 ASN 285 HA -0.05 -0.00 0.55 -0.75 4.76 4.50 2blsA1 ASN 285 HB2 -0.07 0.02 -0.00 -0.04 2.88 2.79 2blsA1 ASN 285 HB3 -0.05 -0.05 0.06 -0.04 2.79 2.70 2blsA1 ASN 285 HD21 -0.08 -0.02 -0.02 -0.04 7.03 6.87 2blsA1 ASN 285 HD22 -0.06 -0.01 -0.06 -0.04 7.74 7.56 2blsA1 GLY 286 H -0.06 0.82 -0.07 -0.55 8.43 8.57 2blsA1 GLY 286 HA2 -0.02 -0.06 0.34 -0.51 4.01 3.76 2blsA1 GLY 286 HA3 -0.01 0.09 0.26 -0.51 4.01 3.84 2blsA1 SER 287 H -0.01 0.43 -0.55 -0.55 8.46 7.77 2blsA1 SER 287 HA 0.01 0.03 0.29 -0.75 4.49 4.06 2blsA1 SER 287 HB2 -0.03 -0.17 -0.04 -0.04 3.95 3.67 2blsA1 SER 287 HB3 0.02 0.07 0.04 -0.04 3.93 4.02 2blsA1 ASP 288 H -0.03 0.77 -0.42 -0.55 8.40 8.17 2blsA1 ASP 288 HA -0.04 -0.04 0.47 -0.75 4.63 4.27 2blsA1 ASP 288 HB2 -0.03 0.12 0.19 -0.04 2.71 2.95 2blsA1 ASP 288 HB3 -0.03 -0.04 0.13 -0.04 2.70 2.72 2blsA1 ASN 289 H -0.04 0.13 0.28 -0.55 8.53 8.34 2blsA1 ASN 289 HA -0.08 0.10 0.39 -0.75 4.76 4.42 2blsA1 ASN 289 HB2 -0.04 -0.04 0.15 -0.04 2.88 2.91 2blsA1 ASN 289 HB3 -0.04 0.03 0.02 -0.04 2.79 2.76 2blsA1 ASN 289 HD21 -0.08 0.02 0.02 -0.04 7.03 6.94 2blsA1 ASN 289 HD22 -0.05 -0.01 0.02 -0.04 7.74 7.67 2blsA1 LYS 290 H -0.03 -0.01 -0.62 -0.55 8.42 7.21 2blsA1 LYS 290 HA -0.02 0.10 0.45 -0.75 4.32 4.11 2blsA1 LYS 290 HB2 -0.02 -0.04 0.03 -0.04 1.87 1.80 2blsA1 LYS 290 HB3 -0.02 0.04 0.02 -0.04 1.79 1.80 2blsA1 LYS 290 HG2 -0.01 0.03 0.01 -0.04 1.46 1.45 2blsA1 LYS 290 HG3 -0.01 0.01 -0.04 -0.04 1.46 1.37 2blsA1 LYS 290 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 2blsA1 LYS 290 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.62 2blsA1 LYS 290 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.96 2blsA1 LYS 290 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 2blsA1 ILE 291 H -0.03 0.82 -0.20 -0.55 8.25 8.28 2blsA1 ILE 291 HA -0.03 0.15 0.88 -0.75 4.18 4.43 2blsA1 ILE 291 HB -0.03 -0.09 -0.09 -0.04 1.89 1.64 2blsA1 ILE 291 HG12 -0.02 0.08 -0.11 -0.04 1.49 1.39 2blsA1 ILE 291 HG13 -0.03 -0.02 -0.01 -0.04 1.21 1.12 2blsA1 ILE 291 HG23 -0.03 0.04 0.15 -0.04 0.93 1.04 2blsA1 ILE 291 HD13 -0.03 -0.03 -0.07 -0.04 0.88 0.70 2blsA1 ALA 292 H -0.05 0.57 0.11 -0.55 8.40 8.49 2blsA1 ALA 292 HA -0.05 0.05 0.32 -0.75 4.34 3.91 2blsA1 ALA 292 HB3 -0.12 0.00 -0.04 -0.04 1.41 1.21 2blsA1 LEU 293 H -0.07 0.27 -0.22 -0.55 8.37 7.80 2blsA1 LEU 293 HA -0.06 0.08 0.68 -0.75 4.35 4.30 2blsA1 LEU 293 HB2 -0.05 0.24 0.17 -0.04 1.64 1.95 2blsA1 LEU 293 HB3 -0.01 -0.05 0.04 -0.04 1.64 1.59 2blsA1 LEU 293 HG 0.00 -0.03 0.06 -0.04 1.64 1.63 2blsA1 LEU 293 HD13 -0.27 -0.00 -0.08 -0.04 0.93 0.53 2blsA1 LEU 293 HD23 -0.06 -0.04 0.02 -0.04 0.89 0.77 2blsA1 ALA 294 H -0.02 0.32 -0.46 -0.55 8.40 7.70 2blsA1 ALA 294 HA 0.03 -0.03 0.41 -0.75 4.34 3.98 2blsA1 ALA 294 HB3 -0.01 0.06 0.09 -0.04 1.41 1.51 2blsA1 ALA 295 H 0.01 0.06 0.17 -0.55 8.40 8.09 2blsA1 ALA 295 HA -0.03 0.38 0.81 -0.75 4.34 4.75 2blsA1 ALA 295 HB3 -0.08 -0.04 0.08 -0.04 1.41 1.33 2blsA1 ARG 296 H -0.14 0.76 0.38 -0.55 8.46 8.90 2blsA1 ARG 296 HA -0.15 0.15 0.94 -0.75 4.34 4.52 2blsA1 ARG 296 HB2 -0.06 0.11 -0.03 -0.04 1.90 1.87 2blsA1 ARG 296 HB3 -0.08 -0.02 -0.19 -0.04 1.80 1.46 2blsA1 ARG 296 HG2 -0.04 -0.07 -0.08 -0.04 1.67 1.44 2blsA1 ARG 296 HG3 -0.07 0.01 0.04 -0.04 1.67 1.60 2blsA1 ARG 296 HD2 -0.06 0.03 -0.22 -0.04 3.22 2.93 2blsA1 ARG 296 HD3 -0.04 0.12 -0.23 -0.04 3.22 3.03 2blsA1 PRO 297 HA -0.23 0.19 0.67 -0.51 4.44 4.56 2blsA1 PRO 297 HB2 -0.08 0.04 -0.05 -0.04 2.28 2.14 2blsA1 PRO 297 HB3 -0.14 0.03 0.15 -0.04 2.02 2.02 2blsA1 PRO 297 HG2 -0.08 -0.01 0.14 -0.04 2.03 2.04 2blsA1 PRO 297 HG3 -0.12 0.02 0.12 -0.04 2.03 2.01 2blsA1 PRO 297 HD2 -0.10 0.07 0.27 -0.04 3.68 3.88 2blsA1 PRO 297 HD3 -0.16 0.19 0.28 -0.04 3.65 3.91 2blsA1 VAL 298 H -0.14 0.42 0.19 -0.55 8.24 8.16 2blsA1 VAL 298 HA -0.01 0.29 0.98 -0.75 4.13 4.64 2blsA1 VAL 298 HB 0.07 0.03 -0.16 -0.04 2.12 2.02 2blsA1 VAL 298 HG13 -0.21 0.00 -0.25 -0.04 0.97 0.48 2blsA1 VAL 298 HG23 -0.51 -0.00 -0.42 -0.04 0.95 -0.02 2blsA1 LYS 299 H 0.15 0.67 0.38 -0.55 8.42 9.08 2blsA1 LYS 299 HA 0.14 0.16 0.97 -0.75 4.32 4.83 2blsA1 LYS 299 HB2 0.07 -0.01 0.05 -0.04 1.87 1.95 2blsA1 LYS 299 HB3 0.13 -0.08 0.19 -0.04 1.79 1.98 2blsA1 LYS 299 HG2 0.13 0.20 -0.24 -0.04 1.46 1.51 2blsA1 LYS 299 HG3 0.08 -0.03 0.05 -0.04 1.46 1.52 2blsA1 LYS 299 HD2 0.08 -0.04 -0.05 -0.04 1.69 1.63 2blsA1 LYS 299 HD3 0.11 0.01 -0.18 -0.04 1.68 1.57 2blsA1 LYS 299 HE2 0.06 0.01 -0.04 -0.04 2.99 2.98 2blsA1 LYS 299 HE3 0.06 0.01 -0.01 -0.04 2.99 3.01 2blsA1 ALA 300 H 0.24 0.14 0.16 -0.55 8.40 8.40 2blsA1 ALA 300 HA 0.37 0.26 1.05 -0.75 4.34 5.27 2blsA1 ALA 300 HB3 0.30 0.02 0.07 -0.04 1.41 1.75 2blsA1 ILE 301 H -0.15 0.46 0.05 -0.55 8.25 8.06 2blsA1 ILE 301 HA 0.01 0.08 0.67 -0.75 4.18 4.19 2blsA1 ILE 301 HB -0.11 0.08 0.09 -0.04 1.89 1.91 2blsA1 ILE 301 HG12 0.12 -0.04 -0.39 -0.04 1.49 1.13 2blsA1 ILE 301 HG13 0.05 -0.12 -0.89 -0.04 1.21 0.21 2blsA1 ILE 301 HG23 -0.01 0.04 -0.18 -0.04 0.93 0.74 2blsA1 ILE 301 HD13 0.23 -0.00 -0.31 -0.04 0.88 0.75 2blsA1 THR 302 H -0.01 0.25 -0.03 -0.55 8.28 7.93 2blsA1 THR 302 HA -0.05 0.03 0.65 -0.75 4.39 4.26 2blsA1 THR 302 HB -0.00 -0.01 -0.00 -0.04 4.32 4.26 2blsA1 THR 302 HG23 -0.02 -0.01 -0.32 -0.04 1.22 0.83 2blsA1 PRO 303 HA -0.05 0.04 0.48 -0.51 4.44 4.40 2blsA1 PRO 303 HB2 -0.05 0.10 0.02 -0.04 2.28 2.31 2blsA1 PRO 303 HB3 -0.03 -0.07 0.10 -0.04 2.02 1.99 2blsA1 PRO 303 HG2 -0.04 0.13 -0.04 -0.04 2.03 2.05 2blsA1 PRO 303 HG3 -0.02 -0.05 0.07 -0.04 2.03 1.99 2blsA1 PRO 303 HD2 -0.02 0.07 0.10 -0.04 3.68 3.78 2blsA1 PRO 303 HD3 -0.02 0.04 0.40 -0.04 3.65 4.03 2blsA1 PRO 304 HA -0.16 0.14 0.34 -0.51 4.44 4.25 2blsA1 PRO 304 HB2 -0.32 -0.09 -0.17 -0.04 2.28 1.66 2blsA1 PRO 304 HB3 -0.55 0.14 -0.17 -0.04 2.02 1.39 2blsA1 PRO 304 HG2 -0.05 -0.07 0.02 -0.04 2.03 1.88 2blsA1 PRO 304 HG3 -0.11 0.03 0.09 -0.04 2.03 2.00 2blsA1 PRO 304 HD2 -0.06 -0.03 0.21 -0.04 3.68 3.75 2blsA1 PRO 304 HD3 -0.10 0.13 0.26 -0.04 3.65 3.90 2blsA1 THR 305 H -0.22 0.44 0.24 -0.55 8.28 8.19 2blsA1 THR 305 HA -0.11 0.21 0.89 -0.75 4.39 4.63 2blsA1 THR 305 HB -0.18 -0.08 0.15 -0.04 4.32 4.17 2blsA1 THR 305 HG23 -0.12 0.02 -0.04 -0.04 1.22 1.04 2blsA1 PRO 306 HA -0.12 0.03 0.57 -0.51 4.44 4.41 2blsA1 PRO 306 HB2 -0.06 0.10 -0.15 -0.04 2.28 2.13 2blsA1 PRO 306 HB3 -0.06 0.00 0.04 -0.04 2.02 1.96 2blsA1 PRO 306 HG2 -0.06 0.00 0.04 -0.04 2.03 1.97 2blsA1 PRO 306 HG3 -0.06 0.02 0.03 -0.04 2.03 1.99 2blsA1 PRO 306 HD2 -0.08 0.05 0.21 -0.04 3.68 3.82 2blsA1 PRO 306 HD3 -0.09 0.34 0.16 -0.04 3.65 4.02 2blsA1 ALA 307 H -0.07 0.16 0.05 -0.55 8.40 7.98 2blsA1 ALA 307 HA -0.08 0.23 0.30 -0.75 4.34 4.04 2blsA1 ALA 307 HB3 -0.05 0.00 -0.03 -0.04 1.41 1.29 2blsA1 VAL 308 H -0.09 0.17 0.07 -0.55 8.24 7.84 2blsA1 VAL 308 HA -0.06 0.13 0.93 -0.75 4.13 4.38 2blsA1 VAL 308 HB -0.06 -0.02 0.08 -0.04 2.12 2.08 2blsA1 VAL 308 HG13 -0.14 0.06 -0.08 -0.04 0.97 0.77 2blsA1 VAL 308 HG23 -0.03 -0.09 -0.28 -0.04 0.95 0.52 2blsA1 ARG 309 H -0.04 0.17 0.13 -0.55 8.46 8.17 2blsA1 ARG 309 HA -0.06 0.16 0.49 -0.75 4.34 4.18 2blsA1 ARG 309 HB2 -0.03 -0.01 0.15 -0.04 1.90 1.97 2blsA1 ARG 309 HB3 -0.04 -0.02 -0.01 -0.04 1.80 1.69 2blsA1 ARG 309 HG2 -0.06 0.03 -0.03 -0.04 1.67 1.57 2blsA1 ARG 309 HG3 -0.05 0.05 -0.02 -0.04 1.67 1.61 2blsA1 ARG 309 HD2 -0.05 0.06 0.00 -0.04 3.22 3.19 2blsA1 ARG 309 HD3 -0.04 -0.00 0.01 -0.04 3.22 3.14 2blsA1 ALA 310 H 0.01 0.07 -0.13 -0.55 8.40 7.80 2blsA1 ALA 310 HA 0.07 0.05 0.55 -0.75 4.34 4.25 2blsA1 ALA 310 HB3 0.13 0.04 0.19 -0.04 1.41 1.73 2blsA1 SER 311 H -0.01 0.50 0.18 -0.55 8.46 8.58 2blsA1 SER 311 HA 0.21 0.14 0.99 -0.75 4.49 5.08 2blsA1 SER 311 HB2 -0.09 0.02 -0.14 -0.04 3.95 3.70 2blsA1 SER 311 HB3 0.05 0.00 -0.07 -0.04 3.93 3.87 2blsA1 TRP 312 H 0.37 0.68 0.19 -0.55 7.97 8.66 2blsA1 TRP 312 HA -0.09 0.21 0.92 -0.75 4.62 4.90 2blsA1 TRP 312 HB2 0.51 -0.07 -0.02 -0.04 3.23 3.61 2blsA1 TRP 312 HB3 0.13 -0.00 0.13 -0.04 3.23 3.45 2blsA1 TRP 312 HD1 -0.52 0.00 -0.33 -0.04 7.22 6.33 2blsA1 TRP 312 HE1 -0.22 -0.02 -0.19 -0.04 10.20 9.74 2blsA1 TRP 312 HE3 0.69 -0.02 -0.09 -0.04 7.59 8.13 2blsA1 TRP 312 HZ2 0.46 -0.02 -0.16 -0.04 7.44 7.68 2blsA1 TRP 312 HZ3 0.43 0.01 -0.13 -0.04 7.13 7.40 2blsA1 TRP 312 HH2 0.39 0.02 -0.32 -0.04 7.19 7.24 2blsA1 VAL 313 H -0.77 0.69 0.37 -0.55 8.24 7.98 2blsA1 VAL 313 HA -0.14 0.31 1.05 -0.75 4.13 4.60 2blsA1 VAL 313 HB -2.34 -0.07 0.12 -0.04 2.12 -0.21 2blsA1 VAL 313 HG13 -0.83 -0.00 -0.07 -0.04 0.97 0.02 2blsA1 VAL 313 HG23 -0.56 0.04 -0.04 -0.04 0.95 0.35 2blsA1 HIS 314 H 0.40 0.57 0.45 -0.55 8.41 9.29 2blsA1 HIS 314 HA -0.05 0.06 0.71 -0.75 4.63 4.60 2blsA1 HIS 314 HB2 0.02 0.15 0.30 -0.04 3.26 3.69 2blsA1 HIS 314 HB3 -0.10 -0.02 -0.38 -0.04 3.20 2.66 2blsA1 HIS 314 HD2 0.31 0.32 0.14 -0.04 6.97 7.69 2blsA1 HIS 314 HE1 0.28 -0.00 -0.12 -0.04 7.75 7.86 2blsA1 LYS 315 H -0.03 0.56 0.42 -0.55 8.42 8.81 2blsA1 LYS 315 HA -0.02 0.07 0.50 -0.75 4.32 4.12 2blsA1 LYS 315 HB2 0.17 0.22 0.04 -0.04 1.87 2.26 2blsA1 LYS 315 HB3 0.14 -0.10 -0.11 -0.04 1.79 1.68 2blsA1 LYS 315 HG2 0.04 -0.14 -0.20 -0.04 1.46 1.12 2blsA1 LYS 315 HG3 0.11 0.09 -0.23 -0.04 1.46 1.39 2blsA1 LYS 315 HD2 0.10 0.16 -0.02 -0.04 1.69 1.88 2blsA1 LYS 315 HD3 0.10 0.03 -0.02 -0.04 1.68 1.75 2blsA1 LYS 315 HE2 0.15 -0.12 0.12 -0.04 2.99 3.10 2blsA1 LYS 315 HE3 0.32 0.08 0.07 -0.04 2.99 3.43 2blsA1 THR 316 H 0.11 0.23 0.21 -0.55 8.28 8.28 2blsA1 THR 316 HA 0.29 0.26 1.18 -0.75 4.39 5.37 2blsA1 THR 316 HB 0.11 0.02 0.14 -0.04 4.32 4.56 2blsA1 THR 316 HG23 0.36 -0.02 -0.01 -0.04 1.22 1.50 2blsA1 GLY 317 H 0.15 0.70 0.46 -0.55 8.43 9.20 2blsA1 GLY 317 HA2 0.11 0.16 0.98 -0.51 4.01 4.75 2blsA1 GLY 317 HA3 0.14 -0.01 0.33 -0.51 4.01 3.96 2blsA1 ALA 318 H 0.09 0.11 0.38 -0.55 8.40 8.43 2blsA1 ALA 318 HA 0.14 0.24 0.85 -0.75 4.34 4.81 2blsA1 ALA 318 HB3 0.04 0.04 0.09 -0.04 1.41 1.55 2blsA1 THR 319 H 0.19 0.66 0.35 -0.55 8.28 8.93 2blsA1 THR 319 HA 0.04 0.15 0.61 -0.75 4.39 4.44 2blsA1 THR 319 HB 0.13 -0.05 0.21 -0.04 4.32 4.57 2blsA1 THR 319 HG23 0.10 0.04 -0.16 -0.04 1.22 1.16 2blsA1 GLY 320 H 0.12 0.13 0.12 -0.55 8.43 8.26 2blsA1 GLY 320 HA2 0.07 0.13 0.41 -0.51 4.01 4.12 2blsA1 GLY 320 HA3 0.09 0.04 0.29 -0.51 4.01 3.92 2blsA1 GLY 321 H 0.30 -0.03 -0.26 -0.55 8.43 7.89 2blsA1 GLY 321 HA2 0.04 0.41 0.74 -0.51 4.01 4.70 2blsA1 GLY 321 HA3 0.01 -0.04 0.14 -0.51 4.01 3.61 2blsA1 PHE 322 H 0.33 0.23 -0.20 -0.55 8.34 8.14 2blsA1 PHE 322 HA 0.22 0.19 0.82 -0.75 4.62 5.09 2blsA1 PHE 322 HB2 0.18 -0.17 -0.09 -0.04 3.15 3.03 2blsA1 PHE 322 HB3 0.24 0.18 -0.01 -0.04 3.06 3.43 2blsA1 PHE 322 HD2 0.32 -0.09 -0.19 -0.04 7.28 7.27 2blsA1 PHE 322 HE2 0.11 0.09 -0.01 -0.04 7.38 7.53 2blsA1 PHE 322 HZ -0.03 0.31 -0.26 -0.04 7.32 7.31 2blsA1 GLY 323 H 0.35 0.55 0.24 -0.55 8.43 9.02 2blsA1 GLY 323 HA2 0.14 0.16 1.11 -0.51 4.01 4.91 2blsA1 GLY 323 HA3 0.09 -0.02 0.48 -0.51 4.01 4.05 2blsA1 SER 324 H 0.13 0.80 0.49 -0.55 8.46 9.34 2blsA1 SER 324 HA 0.19 0.34 1.19 -0.75 4.49 5.45 2blsA1 SER 324 HB2 0.17 -0.01 0.06 -0.04 3.95 4.13 2blsA1 SER 324 HB3 0.16 -0.04 0.04 -0.04 3.93 4.06 2blsA1 TYR 325 H 0.24 0.53 0.43 -0.55 8.29 8.93 2blsA1 TYR 325 HA 0.15 0.28 1.13 -0.75 4.56 5.36 2blsA1 TYR 325 HB2 0.10 0.01 -0.27 -0.04 3.06 2.86 2blsA1 TYR 325 HB3 0.16 -0.04 -0.00 -0.04 2.98 3.06 2blsA1 TYR 325 HD2 0.18 -0.03 -0.19 -0.04 7.15 7.07 2blsA1 TYR 325 HE2 0.37 -0.02 -0.17 -0.04 6.85 6.98 2blsA1 VAL 326 H -0.50 0.66 0.43 -0.55 8.24 8.28 2blsA1 VAL 326 HA -0.08 0.23 1.11 -0.75 4.13 4.63 2blsA1 VAL 326 HB 0.25 -0.01 0.08 -0.04 2.12 2.40 2blsA1 VAL 326 HG13 0.29 0.03 -0.07 -0.04 0.97 1.18 2blsA1 VAL 326 HG23 0.21 -0.03 -0.18 -0.04 0.95 0.91 2blsA1 ALA 327 H -0.07 0.53 0.41 -0.55 8.40 8.72 2blsA1 ALA 327 HA -0.36 0.41 0.89 -0.75 4.34 4.53 2blsA1 ALA 327 HB3 -0.42 0.01 -0.09 -0.04 1.41 0.87 2blsA1 PHE 328 H -0.99 0.70 0.47 -0.55 8.34 7.96 2blsA1 PHE 328 HA -0.50 0.09 1.04 -0.75 4.62 4.50 2blsA1 PHE 328 HB2 -0.35 0.04 -0.09 -0.04 3.15 2.72 2blsA1 PHE 328 HB3 -0.32 -0.02 -0.22 -0.04 3.06 2.45 2blsA1 PHE 328 HD2 -0.40 -0.06 -0.25 -0.04 7.28 6.53 2blsA1 PHE 328 HE2 -1.16 0.04 -0.16 -0.04 7.38 6.06 2blsA1 PHE 328 HZ -1.27 0.02 -0.13 -0.04 7.32 5.90 2blsA1 ILE 329 H -0.28 1.21 0.44 -0.55 8.25 9.07 2blsA1 ILE 329 HA -0.39 0.49 1.32 -0.75 4.18 4.84 2blsA1 ILE 329 HB -0.57 -0.05 0.26 -0.04 1.89 1.48 2blsA1 ILE 329 HG12 -0.98 -0.01 -0.05 -0.04 1.49 0.41 2blsA1 ILE 329 HG13 -0.67 -0.06 -0.26 -0.04 1.21 0.18 2blsA1 ILE 329 HG23 -0.74 -0.05 0.01 -0.04 0.93 0.10 2blsA1 ILE 329 HD13 -0.94 -0.00 -0.06 -0.04 0.88 -0.16 2blsA1 PRO 330 HA -0.08 0.06 0.49 -0.51 4.44 4.40 2blsA1 PRO 330 HB2 -0.08 0.00 0.21 -0.04 2.28 2.38 2blsA1 PRO 330 HB3 -0.04 0.12 0.22 -0.04 2.02 2.28 2blsA1 PRO 330 HG2 -0.11 0.18 0.31 -0.04 2.03 2.37 2blsA1 PRO 330 HG3 -0.11 0.03 0.14 -0.04 2.03 2.05 2blsA1 PRO 330 HD2 -0.26 0.49 0.62 -0.04 3.68 4.49 2blsA1 PRO 330 HD3 -0.24 0.15 0.00 -0.04 3.65 3.53 2blsA1 GLU 331 H -0.16 0.28 -0.12 -0.55 8.60 8.06 2blsA1 GLU 331 HA -0.09 0.06 0.34 -0.75 4.29 3.85 2blsA1 GLU 331 HB2 -0.08 0.06 -0.08 -0.04 2.09 1.95 2blsA1 GLU 331 HB3 -0.11 -0.00 -0.15 -0.04 1.99 1.69 2blsA1 GLU 331 HG2 -0.02 0.02 0.05 -0.04 2.34 2.34 2blsA1 GLU 331 HG3 -0.02 -0.06 -0.08 -0.04 2.34 2.13 2blsA1 LYS 332 H -0.26 0.48 -0.18 -0.55 8.42 7.90 2blsA1 LYS 332 HA -0.14 0.20 0.99 -0.75 4.32 4.63 2blsA1 LYS 332 HB2 -0.28 -0.01 0.06 -0.04 1.87 1.60 2blsA1 LYS 332 HB3 -0.16 -0.02 0.15 -0.04 1.79 1.72 2blsA1 LYS 332 HG2 -0.36 -0.11 -0.11 -0.04 1.46 0.83 2blsA1 LYS 332 HG3 -0.55 -0.01 0.00 -0.04 1.46 0.87 2blsA1 LYS 332 HD2 -0.04 0.06 -0.09 -0.04 1.69 1.58 2blsA1 LYS 332 HD3 0.06 -0.03 -0.07 -0.04 1.68 1.59 2blsA1 LYS 332 HE2 0.14 -0.00 -0.01 -0.04 2.99 3.08 2blsA1 LYS 332 HE3 -0.06 0.01 0.03 -0.04 2.99 2.93 2blsA1 GLU 333 H -0.16 0.46 -0.10 -0.55 8.60 8.25 2blsA1 GLU 333 HA -0.15 0.09 0.29 -0.75 4.29 3.76 2blsA1 GLU 333 HB2 -0.18 0.26 0.02 -0.04 2.09 2.14 2blsA1 GLU 333 HB3 -0.15 -0.25 0.19 -0.04 1.99 1.74 2blsA1 GLU 333 HG2 -0.11 0.08 -0.06 -0.04 2.34 2.21 2blsA1 GLU 333 HG3 -0.11 0.06 -0.26 -0.04 2.34 1.98 2blsA1 LEU 334 H -0.19 0.29 -0.10 -0.55 8.37 7.82 2blsA1 LEU 334 HA -0.10 0.45 0.91 -0.75 4.35 4.87 2blsA1 LEU 334 HB2 -0.18 0.08 -0.15 -0.04 1.64 1.35 2blsA1 LEU 334 HB3 -0.24 -0.10 0.01 -0.04 1.64 1.27 2blsA1 LEU 334 HG -0.18 -0.10 -0.16 -0.04 1.64 1.16 2blsA1 LEU 334 HD13 -0.01 0.05 0.02 -0.04 0.93 0.96 2blsA1 LEU 334 HD23 -0.02 0.01 0.04 -0.04 0.89 0.87 2blsA1 GLY 335 H -0.04 0.64 0.42 -0.55 8.43 8.90 2blsA1 GLY 335 HA2 -0.15 0.11 0.78 -0.51 4.01 4.24 2blsA1 GLY 335 HA3 -0.06 0.02 0.42 -0.51 4.01 3.87 2blsA1 ILE 336 H -0.03 0.70 0.49 -0.55 8.25 8.86 2blsA1 ILE 336 HA 0.07 0.34 0.94 -0.75 4.18 4.77 2blsA1 ILE 336 HB 0.07 0.05 -0.22 -0.04 1.89 1.75 2blsA1 ILE 336 HG12 0.16 -0.08 0.00 -0.04 1.49 1.53 2blsA1 ILE 336 HG13 0.13 0.13 0.09 -0.04 1.21 1.52 2blsA1 ILE 336 HG23 0.13 -0.01 -0.09 -0.04 0.93 0.92 2blsA1 ILE 336 HD13 0.15 -0.03 -0.10 -0.04 0.88 0.86 2blsA1 VAL 337 H 0.14 0.37 0.38 -0.55 8.24 8.58 2blsA1 VAL 337 HA 0.13 0.26 1.08 -0.75 4.13 4.85 2blsA1 VAL 337 HB 0.16 -0.11 0.09 -0.04 2.12 2.23 2blsA1 VAL 337 HG13 0.16 -0.02 -0.28 -0.04 0.97 0.79 2blsA1 VAL 337 HG23 0.14 -0.01 -0.30 -0.04 0.95 0.75 2blsA1 MET 338 H 0.19 0.71 0.38 -0.55 8.47 9.21 2blsA1 MET 338 HA 0.16 0.33 1.39 -0.75 4.52 5.65 2blsA1 MET 338 HB2 0.27 -0.06 0.14 -0.04 2.15 2.45 2blsA1 MET 338 HB3 0.18 0.03 0.00 -0.04 2.03 2.20 2blsA1 MET 338 HG2 0.18 0.04 -0.13 -0.04 2.63 2.68 2blsA1 MET 338 HG3 0.24 -0.10 -0.41 -0.04 2.56 2.25 2blsA1 MET 338 HE3 0.28 0.00 -0.17 -0.04 2.10 2.17 2blsA1 LEU 339 H -0.01 0.61 0.40 -0.55 8.37 8.83 2blsA1 LEU 339 HA 0.00 0.23 1.20 -0.75 4.35 5.03 2blsA1 LEU 339 HB2 -1.09 -0.06 0.06 -0.04 1.64 0.51 2blsA1 LEU 339 HB3 -0.75 0.02 -0.14 -0.04 1.64 0.73 2blsA1 LEU 339 HG -0.02 -0.02 -0.30 -0.04 1.64 1.25 2blsA1 LEU 339 HD13 0.01 -0.01 -0.28 -0.04 0.93 0.61 2blsA1 LEU 339 HD23 0.09 0.04 -0.27 -0.04 0.89 0.71 2blsA1 ALA 340 H 0.20 0.49 0.39 -0.55 8.40 8.94 2blsA1 ALA 340 HA 0.38 0.31 1.22 -0.75 4.34 5.50 2blsA1 ALA 340 HB3 0.27 0.03 0.10 -0.04 1.41 1.77 2blsA1 ASN 341 H 0.35 0.43 0.28 -0.55 8.53 9.05 2blsA1 ASN 341 HA -0.50 0.07 0.89 -0.75 4.76 4.46 2blsA1 ASN 341 HB2 -0.41 0.23 0.49 -0.04 2.88 3.14 2blsA1 ASN 341 HB3 -0.05 -0.11 0.05 -0.04 2.79 2.64 2blsA1 ASN 341 HD21 0.35 0.13 0.15 -0.04 7.03 7.62 2blsA1 ASN 341 HD22 0.27 0.41 0.32 -0.04 7.74 8.70 2blsA1 LYS 342 H 0.16 0.18 -0.69 -0.55 8.42 7.52 2blsA1 LYS 342 HA 0.06 0.17 0.39 -0.75 4.32 4.19 2blsA1 LYS 342 HB2 0.11 0.15 0.08 -0.04 1.87 2.18 2blsA1 LYS 342 HB3 0.13 -0.10 -0.08 -0.04 1.79 1.69 2blsA1 LYS 342 HG2 0.12 -0.03 -0.03 -0.04 1.46 1.48 2blsA1 LYS 342 HG3 0.09 0.02 0.09 -0.04 1.46 1.62 2blsA1 LYS 342 HD2 0.07 -0.03 -0.28 -0.04 1.69 1.41 2blsA1 LYS 342 HD3 0.19 -0.11 -0.48 -0.04 1.68 1.24 2blsA1 LYS 342 HE2 0.05 0.31 -0.00 -0.04 2.99 3.31 2blsA1 LYS 342 HE3 0.08 -0.03 -0.01 -0.04 2.99 3.00 2blsA1 ASN 343 H 0.11 0.26 -0.10 -0.55 8.53 8.25 2blsA1 ASN 343 HA 0.12 0.06 0.42 -0.75 4.76 4.61 2blsA1 ASN 343 HB2 0.12 0.04 -0.02 -0.04 2.88 2.99 2blsA1 ASN 343 HB3 0.09 0.01 0.15 -0.04 2.79 3.00 2blsA1 ASN 343 HD21 0.03 -0.09 -0.03 -0.04 7.03 6.90 2blsA1 ASN 343 HD22 0.06 0.03 0.03 -0.04 7.74 7.82 2blsA1 TYR 344 H -0.09 0.19 0.13 -0.55 8.29 7.98 2blsA1 TYR 344 HA 0.03 0.22 0.88 -0.75 4.56 4.94 2blsA1 TYR 344 HB2 0.02 0.02 0.06 -0.04 3.06 3.12 2blsA1 TYR 344 HB3 0.03 0.06 -0.19 -0.04 2.98 2.84 2blsA1 TYR 344 HD2 0.03 0.09 -0.15 -0.04 7.15 7.09 2blsA1 TYR 344 HE2 0.04 -0.01 -0.19 -0.04 6.85 6.65 2blsA1 PRO 345 HA -0.04 -0.02 0.37 -0.51 4.44 4.24 2blsA1 PRO 345 HB2 0.06 -0.08 0.11 -0.04 2.28 2.34 2blsA1 PRO 345 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 2blsA1 PRO 345 HG2 0.07 0.07 0.10 -0.04 2.03 2.24 2blsA1 PRO 345 HG3 0.04 0.06 0.09 -0.04 2.03 2.18 2blsA1 PRO 345 HD2 0.19 0.17 0.22 -0.04 3.68 4.22 2blsA1 PRO 345 HD3 0.09 0.20 0.16 -0.04 3.65 4.06 2blsA1 ASN 346 H -0.09 0.13 0.21 -0.55 8.53 8.24 2blsA1 ASN 346 HA -0.20 0.08 0.40 -0.75 4.76 4.29 2blsA1 ASN 346 HB2 -0.06 0.00 0.07 -0.04 2.88 2.84 2blsA1 ASN 346 HB3 -0.07 0.00 -0.10 -0.04 2.79 2.58 2blsA1 ASN 346 HD21 -0.06 -0.03 0.03 -0.04 7.03 6.93 2blsA1 ASN 346 HD22 -0.06 0.12 0.13 -0.04 7.74 7.88 2blsA1 PRO 347 HA -0.05 0.18 0.51 -0.51 4.44 4.57 2blsA1 PRO 347 HB2 -0.01 0.01 -0.06 -0.04 2.28 2.18 2blsA1 PRO 347 HB3 -0.03 0.17 0.02 -0.04 2.02 2.14 2blsA1 PRO 347 HG2 -0.02 0.03 0.01 -0.04 2.03 2.01 2blsA1 PRO 347 HG3 -0.03 0.09 -0.03 -0.04 2.03 2.01 2blsA1 PRO 347 HD2 -0.02 -0.01 -0.23 -0.04 3.68 3.38 2blsA1 PRO 347 HD3 -0.05 0.08 0.04 -0.04 3.65 3.68 2blsA1 ALA 348 H 0.03 0.27 -0.38 -0.55 8.40 7.77 2blsA1 ALA 348 HA 0.07 -0.00 0.29 -0.75 4.34 3.94 2blsA1 ALA 348 HB3 0.23 0.07 0.04 -0.04 1.41 1.71 2blsA1 ARG 349 H -0.01 0.31 -0.18 -0.55 8.46 8.03 2blsA1 ARG 349 HA 0.22 0.02 0.32 -0.75 4.34 4.15 2blsA1 ARG 349 HB2 -0.27 0.07 0.02 -0.04 1.90 1.68 2blsA1 ARG 349 HB3 0.06 -0.04 -0.04 -0.04 1.80 1.73 2blsA1 ARG 349 HG2 -0.68 -0.02 -0.12 -0.04 1.67 0.81 2blsA1 ARG 349 HG3 -0.52 0.08 -0.11 -0.04 1.67 1.08 2blsA1 ARG 349 HD2 -0.12 -0.00 -0.00 -0.04 3.22 3.05 2blsA1 ARG 349 HD3 -0.07 -0.03 -0.23 -0.04 3.22 2.86 2blsA1 VAL 350 H -0.18 0.77 -0.05 -0.55 8.24 8.22 2blsA1 VAL 350 HA -0.32 0.00 0.27 -0.75 4.13 3.33 2blsA1 VAL 350 HB -0.08 0.07 0.08 -0.04 2.12 2.15 2blsA1 VAL 350 HG13 0.08 0.00 -0.26 -0.04 0.97 0.75 2blsA1 VAL 350 HG23 -0.32 0.07 -0.02 -0.04 0.95 0.64 2blsA1 ASP 351 H 0.03 0.56 -0.29 -0.55 8.40 8.15 2blsA1 ASP 351 HA 0.18 0.03 0.49 -0.75 4.63 4.58 2blsA1 ASP 351 HB2 0.04 -0.04 0.03 -0.04 2.71 2.70 2blsA1 ASP 351 HB3 0.06 0.08 0.09 -0.04 2.70 2.89 2blsA1 ALA 352 H 0.11 0.55 -0.10 -0.55 8.40 8.41 2blsA1 ALA 352 HA 0.09 0.01 0.39 -0.75 4.34 4.07 2blsA1 ALA 352 HB3 0.08 0.03 0.06 -0.04 1.41 1.54 2blsA1 ALA 353 H 0.19 0.61 -0.29 -0.55 8.40 8.36 2blsA1 ALA 353 HA 0.27 -0.02 0.24 -0.75 4.34 4.08 2blsA1 ALA 353 HB3 0.56 0.03 -0.02 -0.04 1.41 1.94 2blsA1 TRP 354 H 0.46 0.52 -0.32 -0.55 7.97 8.08 2blsA1 TRP 354 HA 0.36 -0.01 0.35 -0.75 4.62 4.57 2blsA1 TRP 354 HB2 -0.02 -0.02 0.08 -0.04 3.23 3.22 2blsA1 TRP 354 HB3 0.05 0.16 0.19 -0.04 3.23 3.59 2blsA1 TRP 354 HD1 0.02 0.04 -0.19 -0.04 7.22 7.05 2blsA1 TRP 354 HE1 0.01 -0.01 -0.06 -0.04 10.20 10.09 2blsA1 TRP 354 HE3 -0.21 0.03 -0.03 -0.04 7.59 7.33 2blsA1 TRP 354 HZ2 -0.02 0.01 0.02 -0.04 7.44 7.41 2blsA1 TRP 354 HZ3 0.14 -0.03 -0.05 -0.04 7.13 7.14 2blsA1 TRP 354 HH2 -0.09 0.04 0.02 -0.04 7.19 7.12 2blsA1 GLN 355 H 0.14 0.48 -0.27 -0.55 8.47 8.27 2blsA1 GLN 355 HA -0.28 0.06 0.59 -0.75 4.36 3.98 2blsA1 GLN 355 HB2 0.03 0.06 0.16 -0.04 2.15 2.35 2blsA1 GLN 355 HB3 -0.00 -0.05 0.00 -0.04 2.02 1.93 2blsA1 GLN 355 HG2 0.14 0.24 -0.01 -0.04 2.40 2.73 2blsA1 GLN 355 HG3 0.08 -0.05 -0.03 -0.04 2.39 2.35 2blsA1 GLN 355 HE21 0.32 -0.06 -0.08 -0.04 6.97 7.11 2blsA1 GLN 355 HE22 0.19 -0.02 -0.11 -0.04 7.69 7.71 2blsA1 ILE 356 H 0.01 0.45 -0.04 -0.55 8.25 8.12 2blsA1 ILE 356 HA -0.04 0.01 0.31 -0.75 4.18 3.71 2blsA1 ILE 356 HB 0.06 0.06 0.11 -0.04 1.89 2.08 2blsA1 ILE 356 HG12 -0.03 -0.01 -0.13 -0.04 1.49 1.28 2blsA1 ILE 356 HG13 0.01 0.05 0.08 -0.04 1.21 1.31 2blsA1 ILE 356 HG23 0.01 -0.00 -0.15 -0.04 0.93 0.75 2blsA1 ILE 356 HD13 0.03 -0.03 -0.12 -0.04 0.88 0.71 2blsA1 LEU 357 H 0.05 0.60 -0.11 -0.55 8.37 8.35 2blsA1 LEU 357 HA 0.01 0.07 0.22 -0.75 4.35 3.90 2blsA1 LEU 357 HB2 0.25 0.21 0.07 -0.04 1.64 2.13 2blsA1 LEU 357 HB3 0.15 -0.04 -0.14 -0.04 1.64 1.57 2blsA1 LEU 357 HG -0.06 -0.02 -0.12 -0.04 1.64 1.39 2blsA1 LEU 357 HD13 0.05 0.01 -0.20 -0.04 0.93 0.75 2blsA1 LEU 357 HD23 -0.26 -0.01 -0.16 -0.04 0.89 0.41 2blsA1 ASN 358 H -0.46 0.36 -0.46 -0.55 8.53 7.43 2blsA1 ASN 358 HA -0.28 -0.03 0.41 -0.75 4.76 4.11 2blsA1 ASN 358 HB2 -2.54 -0.07 0.16 -0.04 2.88 0.40 2blsA1 ASN 358 HB3 -0.96 0.11 0.21 -0.04 2.79 2.11 2blsA1 ASN 358 HD21 0.08 -0.08 -0.02 -0.04 7.03 6.97 2blsA1 ASN 358 HD22 -0.10 0.01 -0.02 -0.04 7.74 7.59 2blsA1 ALA 359 H -0.16 0.63 -0.31 -0.55 8.40 8.01 2blsA1 ALA 359 HA -0.05 -0.06 0.37 -0.75 4.34 3.85 2blsA1 ALA 359 HB3 -0.05 -0.02 0.09 -0.04 1.41 1.39 2blsA1 LEU 360 H -0.03 0.42 -0.61 -0.55 8.37 7.61 2blsA1 LEU 360 HA 0.07 0.07 0.17 -0.75 4.35 3.91 2blsA1 LEU 360 HB2 0.08 0.15 0.02 -0.04 1.64 1.84 2blsA1 LEU 360 HB3 0.17 -0.11 0.10 -0.04 1.64 1.76 2blsA1 LEU 360 HG 0.04 -0.07 0.03 -0.04 1.64 1.60 2blsA1 LEU 360 HD13 0.08 0.22 -0.01 -0.04 0.93 1.18 2blsA1 LEU 360 HD23 0.08 -0.03 -0.00 -0.04 0.89 0.89