============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. HIS 5 0.900 14.430 12.769 20.190 -99.200 -91.000 TRP 11 1.040 13.075 12.693 28.261 -99.200 -91.000 TRP6 11 1.020 14.502 12.016 30.049 -99.200 -91.000 TYR 37 0.840 20.712 20.716 45.614 -99.200 -91.000 PHE 42 1.000 11.701 11.268 43.556 -99.200 -91.000 PHE 49 1.000 2.949 21.130 40.103 -99.200 -91.000 PHE 60 1.000 -10.823 19.941 31.545 -99.200 -91.000 HIS 67 0.900 -12.103 20.413 41.950 -99.200 -91.000 TYR 68 0.840 -1.556 17.868 42.391 -99.200 -91.000 PHE 72 1.000 5.906 15.832 45.354 -99.200 -91.000 TRP 80 1.040 5.253 25.426 43.620 -99.200 -91.000 TRP6 80 1.020 6.531 23.718 42.595 -99.200 -91.000 HIS 101 0.900 2.988 23.185 58.181 -99.200 -91.000 PHE 104 1.000 -5.268 24.672 48.097 -99.200 -91.000 HIS 112 0.900 -12.384 12.740 45.791 -99.200 -91.000 HIS 131 0.900 -17.517 21.734 46.888 -99.200 -91.000 HIS 167 0.900 -6.785 1.502 33.233 -99.200 -91.000 HIS 169 0.900 -5.019 5.960 22.175 -99.200 -91.000 PHE 171 1.000 -15.417 2.547 26.577 -99.200 -91.000 HIS 176 0.900 -24.058 -6.579 38.461 -99.200 -91.000 PHE 181 1.000 -12.040 4.261 45.777 -99.200 -91.000 PHE 198 1.000 -31.936 15.834 46.720 -99.200 -91.000 HIS 202 0.900 -28.313 18.821 60.612 -99.200 -91.000 HIS 209 0.900 -15.541 11.495 42.136 -99.200 -91.000 HIS 211 0.900 -10.230 8.131 39.061 -99.200 -91.000 PHE 217 1.000 -2.233 7.638 26.512 -99.200 -91.000 PHE 222 1.000 -12.422 10.916 31.050 -99.200 -91.000 HIS 227 0.900 -26.203 7.563 27.886 -99.200 -91.000 PHE 240 1.000 -35.702 12.909 45.500 -99.200 -91.000 TYR 261 0.840 4.325 7.209 33.121 -99.200 -91.000 TYR 312 0.840 17.445 6.206 40.033 -99.200 -91.000 HIS 327 0.900 26.252 -12.064 26.469 -99.200 -91.000 TYR 330 0.840 19.898 -7.913 34.655 -99.200 -91.000 TYR 346 0.840 0.522 0.863 40.470 -99.200 -91.000 TYR 350 0.840 8.546 4.932 35.592 -99.200 -91.000 HIS 372 0.900 15.618 -1.118 47.853 -99.200 -91.000 TRP 384 1.040 17.122 -1.149 23.309 -99.200 -91.000 TRP6 384 1.020 18.502 -2.564 21.985 -99.200 -91.000 TYR 403 0.840 -0.543 8.796 41.452 -99.200 -91.000 TYR 405 0.840 9.187 12.204 48.539 -99.200 -91.000 TYR 411 0.840 12.349 -4.159 50.718 -99.200 -91.000 HIS 423 0.900 11.054 29.963 38.091 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o0tA1 ASN 2 HA -0.00 0.03 0.21 -0.75 4.76 4.25 2o0tA1 ASN 2 HB2 -0.02 -0.11 0.09 -0.04 2.88 2.80 2o0tA1 ASN 2 HB3 -0.02 0.02 -0.01 -0.04 2.79 2.74 2o0tA1 ASN 2 HD21 -0.01 0.04 0.01 -0.04 7.03 7.04 2o0tA1 ASN 2 HD22 -0.01 -0.02 0.02 -0.04 7.74 7.68 2o0tA1 GLU 3 H -0.02 0.16 0.15 -0.55 8.60 8.34 2o0tA1 GLU 3 HA -0.01 0.17 0.79 -0.75 4.29 4.48 2o0tA1 GLU 3 HB2 -0.05 0.02 0.07 -0.04 2.09 2.08 2o0tA1 GLU 3 HB3 -0.06 0.02 0.06 -0.04 1.99 1.97 2o0tA1 GLU 3 HG2 -0.06 0.00 -0.00 -0.04 2.34 2.23 2o0tA1 GLU 3 HG3 -0.12 0.02 -0.01 -0.04 2.34 2.19 2o0tA1 LEU 4 H 0.01 0.16 0.05 -0.55 8.37 8.04 2o0tA1 LEU 4 HA 0.05 0.14 0.58 -0.75 4.35 4.38 2o0tA1 LEU 4 HB2 0.04 -0.04 0.07 -0.04 1.64 1.66 2o0tA1 LEU 4 HB3 0.04 0.07 -0.05 -0.04 1.64 1.67 2o0tA1 LEU 4 HG 0.09 -0.03 0.05 -0.04 1.64 1.72 2o0tA1 LEU 4 HD13 0.13 0.06 0.10 -0.04 0.93 1.18 2o0tA1 LEU 4 HD23 0.16 -0.02 -0.32 -0.04 0.89 0.67 2o0tA1 LEU 5 H 0.02 0.01 -0.62 -0.55 8.37 7.24 2o0tA1 LEU 5 HA -0.03 0.10 0.44 -0.75 4.35 4.11 2o0tA1 LEU 5 HB2 -0.00 0.03 -0.02 -0.04 1.64 1.60 2o0tA1 LEU 5 HB3 0.01 0.14 -0.11 -0.04 1.64 1.64 2o0tA1 LEU 5 HG -0.03 -0.04 -0.19 -0.04 1.64 1.33 2o0tA1 LEU 5 HD13 -0.02 -0.00 -0.02 -0.04 0.93 0.85 2o0tA1 LEU 5 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 2o0tA1 HIS 6 H 0.09 0.04 -0.32 -0.55 8.41 7.68 2o0tA1 HIS 6 HA -0.08 -0.01 0.22 -0.75 4.63 4.01 2o0tA1 HIS 6 HB2 -0.03 0.02 0.11 -0.04 3.26 3.32 2o0tA1 HIS 6 HB3 -0.01 0.07 0.06 -0.04 3.20 3.28 2o0tA1 HIS 6 HD2 -0.03 0.01 -0.02 -0.04 6.97 6.90 2o0tA1 HIS 6 HE1 0.03 -0.06 -0.05 -0.04 7.75 7.64 2o0tA1 LEU 7 H -0.63 0.17 0.03 -0.55 8.37 7.38 2o0tA1 LEU 7 HA -0.61 0.14 0.77 -0.75 4.35 3.89 2o0tA1 LEU 7 HB2 -0.46 -0.02 0.10 -0.04 1.64 1.21 2o0tA1 LEU 7 HB3 -0.99 -0.01 -0.02 -0.04 1.64 0.58 2o0tA1 LEU 7 HG -0.47 0.14 -0.16 -0.04 1.64 1.11 2o0tA1 LEU 7 HD13 -0.51 -0.03 -0.10 -0.04 0.93 0.26 2o0tA1 LEU 7 HD23 -1.31 0.05 -0.11 -0.04 0.89 -0.52 2o0tA1 ALA 8 H 0.17 0.18 -0.04 -0.55 8.40 8.16 2o0tA1 ALA 8 HA 0.10 0.11 0.39 -0.75 4.34 4.19 2o0tA1 ALA 8 HB3 0.25 0.02 0.10 -0.04 1.41 1.73 2o0tA1 PRO 9 HA 0.10 0.16 0.33 -0.51 4.44 4.52 2o0tA1 PRO 9 HB2 0.05 0.02 -0.00 -0.04 2.28 2.31 2o0tA1 PRO 9 HB3 0.04 0.06 0.11 -0.04 2.02 2.19 2o0tA1 PRO 9 HG2 0.08 0.02 0.10 -0.04 2.03 2.18 2o0tA1 PRO 9 HG3 0.03 0.09 0.13 -0.04 2.03 2.25 2o0tA1 PRO 9 HD2 0.13 0.05 0.21 -0.04 3.68 4.03 2o0tA1 PRO 9 HD3 0.14 0.11 0.26 -0.04 3.65 4.12 2o0tA1 ASN 10 H 0.09 0.06 -0.20 -0.55 8.53 7.93 2o0tA1 ASN 10 HA 0.03 0.11 0.52 -0.75 4.76 4.66 2o0tA1 ASN 10 HB2 -0.00 0.02 0.04 -0.04 2.88 2.89 2o0tA1 ASN 10 HB3 0.02 -0.02 0.06 -0.04 2.79 2.81 2o0tA1 ASN 10 HD21 0.04 0.41 0.16 -0.04 7.03 7.59 2o0tA1 ASN 10 HD22 -0.01 0.07 0.01 -0.04 7.74 7.76 2o0tA1 VAL 11 H 0.13 0.11 -0.46 -0.55 8.24 7.47 2o0tA1 VAL 11 HA -0.09 0.25 0.57 -0.75 4.13 4.10 2o0tA1 VAL 11 HB 0.16 -0.00 0.02 -0.04 2.12 2.25 2o0tA1 VAL 11 HG13 -0.50 0.00 -0.19 -0.04 0.97 0.24 2o0tA1 VAL 11 HG23 0.06 -0.05 -0.51 -0.04 0.95 0.41 2o0tA1 TRP 12 H 0.33 0.40 -0.01 -0.55 7.97 8.13 2o0tA1 TRP 12 HA 0.02 0.02 0.36 -0.75 4.62 4.26 2o0tA1 TRP 12 HB2 -0.02 0.08 -0.07 -0.04 3.23 3.18 2o0tA1 TRP 12 HB3 -0.00 -0.03 0.03 -0.04 3.23 3.19 2o0tA1 TRP 12 HD1 -0.01 0.25 -0.06 -0.04 7.22 7.36 2o0tA1 TRP 12 HE1 0.04 -0.03 -0.01 -0.04 10.20 10.16 2o0tA1 TRP 12 HE3 0.02 0.01 -0.04 -0.04 7.59 7.54 2o0tA1 TRP 12 HZ2 0.07 -0.01 -0.22 -0.04 7.44 7.24 2o0tA1 TRP 12 HZ3 0.03 -0.07 -0.15 -0.04 7.13 6.89 2o0tA1 TRP 12 HH2 0.05 0.10 -0.11 -0.04 7.19 7.19 2o0tA1 PRO 13 HA 0.07 0.12 0.52 -0.51 4.44 4.64 2o0tA1 PRO 13 HB2 0.12 -0.13 -0.01 -0.04 2.28 2.22 2o0tA1 PRO 13 HB3 0.09 -0.06 0.20 -0.04 2.02 2.20 2o0tA1 PRO 13 HG2 0.13 -0.04 -0.03 -0.04 2.03 2.06 2o0tA1 PRO 13 HG3 0.07 0.15 -0.07 -0.04 2.03 2.13 2o0tA1 PRO 13 HD2 0.39 0.02 0.14 -0.04 3.68 4.18 2o0tA1 PRO 13 HD3 0.09 0.11 0.16 -0.04 3.65 3.97 2o0tA1 ARG 14 H 0.05 0.08 0.16 -0.55 8.46 8.21 2o0tA1 ARG 14 HA 0.05 0.24 0.34 -0.75 4.34 4.21 2o0tA1 ARG 14 HB2 0.03 -0.13 0.07 -0.04 1.90 1.82 2o0tA1 ARG 14 HB3 0.02 0.03 0.07 -0.04 1.80 1.88 2o0tA1 ARG 14 HG2 0.03 0.17 0.07 -0.04 1.67 1.89 2o0tA1 ARG 14 HG3 0.03 -0.05 0.10 -0.04 1.67 1.71 2o0tA1 ARG 14 HD2 0.01 -0.04 0.02 -0.04 3.22 3.17 2o0tA1 ARG 14 HD3 0.02 0.00 0.03 -0.04 3.22 3.23 2o0tA1 ASN 15 H 0.05 -0.03 -0.33 -0.55 8.53 7.68 2o0tA1 ASN 15 HA 0.02 0.32 0.74 -0.75 4.76 5.08 2o0tA1 ASN 15 HB2 0.03 -0.10 0.12 -0.04 2.88 2.89 2o0tA1 ASN 15 HB3 0.00 -0.08 0.20 -0.04 2.79 2.88 2o0tA1 ASN 15 HD21 0.01 0.08 -0.08 -0.04 7.03 6.99 2o0tA1 ASN 15 HD22 0.02 -0.14 0.02 -0.04 7.74 7.59 2o0tA1 THR 16 H 0.06 0.49 -0.43 -0.55 8.28 7.85 2o0tA1 THR 16 HA 0.04 0.19 0.86 -0.75 4.39 4.72 2o0tA1 THR 16 HB 0.05 0.06 0.02 -0.04 4.32 4.41 2o0tA1 THR 16 HG23 -0.05 -0.01 -0.09 -0.04 1.22 1.02 2o0tA1 THR 17 H -0.01 0.49 0.33 -0.55 8.28 8.53 2o0tA1 THR 17 HA -0.04 0.22 0.70 -0.75 4.39 4.52 2o0tA1 THR 17 HB -0.02 0.07 -0.03 -0.04 4.32 4.30 2o0tA1 THR 17 HG23 -0.01 0.01 -0.18 -0.04 1.22 1.00 2o0tA1 ARG 18 H -0.05 0.23 0.13 -0.55 8.46 8.22 2o0tA1 ARG 18 HA -0.05 0.17 0.82 -0.75 4.34 4.53 2o0tA1 ARG 18 HB2 -0.07 -0.03 0.03 -0.04 1.90 1.80 2o0tA1 ARG 18 HB3 -0.04 0.11 -0.14 -0.04 1.80 1.69 2o0tA1 ARG 18 HG2 -0.08 -0.04 -0.27 -0.04 1.67 1.24 2o0tA1 ARG 18 HG3 -0.12 0.04 -0.14 -0.04 1.67 1.41 2o0tA1 ARG 18 HD2 -0.06 -0.01 -0.14 -0.04 3.22 2.97 2o0tA1 ARG 18 HD3 -0.05 -0.20 -0.43 -0.04 3.22 2.50 2o0tA1 ASP 19 H -0.03 0.90 0.16 -0.55 8.40 8.90 2o0tA1 ASP 19 HA -0.01 0.08 0.48 -0.75 4.63 4.43 2o0tA1 ASP 19 HB2 -0.02 -0.09 0.20 -0.04 2.71 2.76 2o0tA1 ASP 19 HB3 -0.01 -0.42 -0.03 -0.04 2.70 2.19 2o0tA1 GLU 20 H -0.01 0.15 0.17 -0.55 8.60 8.37 2o0tA1 GLU 20 HA -0.01 0.21 0.66 -0.75 4.29 4.40 2o0tA1 GLU 20 HB2 -0.01 0.05 0.06 -0.04 2.09 2.16 2o0tA1 GLU 20 HB3 -0.01 0.06 0.11 -0.04 1.99 2.11 2o0tA1 GLU 20 HG2 -0.01 -0.03 0.02 -0.04 2.34 2.29 2o0tA1 GLU 20 HG3 -0.01 0.06 0.03 -0.04 2.34 2.38 2o0tA1 VAL 21 H -0.01 -0.03 -0.06 -0.55 8.24 7.60 2o0tA1 VAL 21 HA -0.01 0.29 0.83 -0.75 4.13 4.49 2o0tA1 VAL 21 HB -0.00 0.07 0.12 -0.04 2.12 2.27 2o0tA1 VAL 21 HG13 -0.00 0.01 -0.01 -0.04 0.97 0.93 2o0tA1 VAL 21 HG23 -0.00 -0.03 0.00 -0.04 0.95 0.87 2o0tA1 GLY 22 H -0.01 0.10 -0.65 -0.55 8.43 7.31 2o0tA1 GLY 22 HA2 -0.02 0.13 0.05 -0.51 4.01 3.66 2o0tA1 GLY 22 HA3 -0.02 0.08 0.26 -0.51 4.01 3.83 2o0tA1 VAL 23 H -0.01 -0.12 -0.19 -0.55 8.24 7.37 2o0tA1 VAL 23 HA -0.02 0.38 0.82 -0.75 4.13 4.56 2o0tA1 VAL 23 HB -0.01 -0.14 0.05 -0.04 2.12 1.98 2o0tA1 VAL 23 HG13 0.00 0.05 0.06 -0.04 0.97 1.05 2o0tA1 VAL 23 HG23 -0.00 0.06 -0.12 -0.04 0.95 0.84 2o0tA1 VAL 24 H -0.04 0.56 0.27 -0.55 8.24 8.48 2o0tA1 VAL 24 HA -0.06 0.25 0.81 -0.75 4.13 4.36 2o0tA1 VAL 24 HB -0.05 -0.08 0.20 -0.04 2.12 2.15 2o0tA1 VAL 24 HG13 -0.09 0.00 -0.10 -0.04 0.97 0.74 2o0tA1 VAL 24 HG23 -0.16 0.04 0.05 -0.04 0.95 0.84 2o0tA1 CYS 25 H -0.02 0.61 0.26 -0.55 8.50 8.80 2o0tA1 CYS 25 HA 0.02 0.25 0.73 -0.75 4.58 4.83 2o0tA1 CYS 25 HB2 -0.00 -0.05 -0.20 -0.04 2.97 2.68 2o0tA1 CYS 25 HB3 0.01 -0.05 -0.62 -0.04 2.97 2.26 2o0tA1 ILE 26 H 0.04 0.50 0.14 -0.55 8.25 8.38 2o0tA1 ILE 26 HA 0.05 0.28 0.74 -0.75 4.18 4.50 2o0tA1 ILE 26 HB 0.06 -0.00 -0.02 -0.04 1.89 1.89 2o0tA1 ILE 26 HG12 0.08 -0.04 -0.26 -0.04 1.49 1.22 2o0tA1 ILE 26 HG13 0.09 0.01 -0.09 -0.04 1.21 1.18 2o0tA1 ILE 26 HG23 0.07 -0.00 -0.12 -0.04 0.93 0.84 2o0tA1 ILE 26 HD13 0.16 0.04 -0.07 -0.04 0.88 0.96 2o0tA1 ALA 27 H 0.03 0.48 0.08 -0.55 8.40 8.43 2o0tA1 ALA 27 HA -0.01 0.10 0.32 -0.75 4.34 3.99 2o0tA1 ALA 27 HB3 0.00 -0.03 -0.08 -0.04 1.41 1.27 2o0tA1 GLY 28 H 0.00 0.15 -0.53 -0.55 8.43 7.50 2o0tA1 GLY 28 HA2 -0.00 0.02 0.16 -0.51 4.01 3.67 2o0tA1 GLY 28 HA3 -0.01 0.14 0.47 -0.51 4.01 4.10 2o0tA1 ILE 29 H 0.02 0.56 -0.39 -0.55 8.25 7.89 2o0tA1 ILE 29 HA 0.02 0.27 0.89 -0.75 4.18 4.60 2o0tA1 ILE 29 HB 0.05 -0.01 -0.02 -0.04 1.89 1.87 2o0tA1 ILE 29 HG12 0.04 0.14 -0.20 -0.04 1.49 1.42 2o0tA1 ILE 29 HG13 0.03 -0.06 -0.38 -0.04 1.21 0.76 2o0tA1 ILE 29 HG23 0.06 0.03 -0.18 -0.04 0.93 0.81 2o0tA1 ILE 29 HD13 0.06 -0.04 -0.47 -0.04 0.88 0.40 2o0tA1 PRO 30 HA 0.01 0.17 0.47 -0.51 4.44 4.59 2o0tA1 PRO 30 HB2 0.02 -0.21 0.06 -0.04 2.28 2.11 2o0tA1 PRO 30 HB3 0.01 0.05 0.05 -0.04 2.02 2.09 2o0tA1 PRO 30 HG2 0.01 0.06 0.08 -0.04 2.03 2.14 2o0tA1 PRO 30 HG3 0.01 0.05 0.04 -0.04 2.03 2.08 2o0tA1 PRO 30 HD2 0.02 0.10 0.21 -0.04 3.68 3.97 2o0tA1 PRO 30 HD3 0.01 0.34 0.21 -0.04 3.65 4.17 2o0tA1 LEU 31 H 0.02 0.73 0.34 -0.55 8.37 8.92 2o0tA1 LEU 31 HA 0.05 0.05 0.38 -0.75 4.35 4.08 2o0tA1 LEU 31 HB2 0.03 0.26 0.20 -0.04 1.64 2.08 2o0tA1 LEU 31 HB3 0.04 -0.03 -0.08 -0.04 1.64 1.52 2o0tA1 LEU 31 HG 0.06 -0.03 -0.05 -0.04 1.64 1.57 2o0tA1 LEU 31 HD13 0.06 -0.01 -0.08 -0.04 0.93 0.86 2o0tA1 LEU 31 HD23 0.07 0.01 -0.13 -0.04 0.89 0.79 2o0tA1 THR 32 H 0.02 0.14 -0.14 -0.55 8.28 7.75 2o0tA1 THR 32 HA 0.03 0.10 0.47 -0.75 4.39 4.24 2o0tA1 THR 32 HB 0.01 0.07 -0.04 -0.04 4.32 4.32 2o0tA1 THR 32 HG23 0.01 0.03 0.09 -0.04 1.22 1.32 2o0tA1 GLN 33 H 0.02 0.15 -0.26 -0.55 8.47 7.84 2o0tA1 GLN 33 HA 0.01 0.07 0.50 -0.75 4.36 4.18 2o0tA1 GLN 33 HB2 0.01 -0.04 0.09 -0.04 2.15 2.17 2o0tA1 GLN 33 HB3 0.03 0.22 0.07 -0.04 2.02 2.30 2o0tA1 GLN 33 HG2 0.02 0.00 -0.20 -0.04 2.40 2.18 2o0tA1 GLN 33 HG3 -0.01 -0.01 0.03 -0.04 2.39 2.36 2o0tA1 GLN 33 HE21 0.02 0.05 0.00 -0.04 6.97 7.00 2o0tA1 GLN 33 HE22 0.03 -0.02 -0.05 -0.04 7.69 7.61 2o0tA1 LEU 34 H 0.06 0.30 -0.30 -0.55 8.37 7.89 2o0tA1 LEU 34 HA 0.20 0.05 0.37 -0.75 4.35 4.22 2o0tA1 LEU 34 HB2 0.09 0.12 0.05 -0.04 1.64 1.86 2o0tA1 LEU 34 HB3 0.17 0.00 -0.10 -0.04 1.64 1.67 2o0tA1 LEU 34 HG 0.09 0.11 -0.13 -0.04 1.64 1.68 2o0tA1 LEU 34 HD13 0.07 -0.02 -0.13 -0.04 0.93 0.82 2o0tA1 LEU 34 HD23 0.20 -0.01 -0.15 -0.04 0.89 0.89 2o0tA1 ALA 35 H 0.06 0.42 -0.22 -0.55 8.40 8.12 2o0tA1 ALA 35 HA 0.08 0.19 0.23 -0.75 4.34 4.08 2o0tA1 ALA 35 HB3 0.04 0.01 -0.03 -0.04 1.41 1.39 2o0tA1 GLN 36 H 0.02 0.39 -0.28 -0.55 8.47 8.06 2o0tA1 GLN 36 HA 0.00 0.03 0.39 -0.75 4.36 4.03 2o0tA1 GLN 36 HB2 -0.01 0.06 0.21 -0.04 2.15 2.37 2o0tA1 GLN 36 HB3 -0.03 0.00 -0.04 -0.04 2.02 1.92 2o0tA1 GLN 36 HG2 0.00 0.00 0.01 -0.04 2.40 2.37 2o0tA1 GLN 36 HG3 -0.01 -0.05 -0.00 -0.04 2.39 2.29 2o0tA1 GLN 36 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.92 2o0tA1 GLN 36 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.59 2o0tA1 GLU 37 H -0.07 0.51 -0.16 -0.55 8.60 8.33 2o0tA1 GLU 37 HA -0.19 0.04 0.37 -0.75 4.29 3.76 2o0tA1 GLU 37 HB2 -0.22 -0.06 0.07 -0.04 2.09 1.84 2o0tA1 GLU 37 HB3 -0.35 0.08 0.14 -0.04 1.99 1.81 2o0tA1 GLU 37 HG2 -2.10 -0.00 -0.21 -0.04 2.34 -0.01 2o0tA1 GLU 37 HG3 -0.54 -0.02 0.01 -0.04 2.34 1.76 2o0tA1 TYR 38 H 0.03 0.42 -0.24 -0.55 8.29 7.95 2o0tA1 TYR 38 HA 0.03 0.13 0.76 -0.75 4.56 4.72 2o0tA1 TYR 38 HB2 0.03 0.20 0.02 -0.04 3.06 3.27 2o0tA1 TYR 38 HB3 0.03 -0.09 0.02 -0.04 2.98 2.90 2o0tA1 TYR 38 HD2 0.03 0.05 -0.03 -0.04 7.15 7.16 2o0tA1 TYR 38 HE2 0.03 -0.05 -0.11 -0.04 6.85 6.68 2o0tA1 GLY 39 H 0.07 0.37 -0.12 -0.55 8.43 8.20 2o0tA1 GLY 39 HA2 0.05 0.03 0.38 -0.51 4.01 3.96 2o0tA1 GLY 39 HA3 0.07 0.09 0.65 -0.51 4.01 4.31 2o0tA1 THR 40 H 0.05 0.18 0.19 -0.55 8.28 8.16 2o0tA1 THR 40 HA 0.02 0.16 0.45 -0.75 4.39 4.27 2o0tA1 THR 40 HB 0.04 -0.02 0.13 -0.04 4.32 4.43 2o0tA1 THR 40 HG23 0.04 0.00 -0.33 -0.04 1.22 0.90 2o0tA1 PRO 41 HA -0.08 0.30 0.57 -0.51 4.44 4.72 2o0tA1 PRO 41 HB2 -0.11 0.01 -0.10 -0.04 2.28 2.05 2o0tA1 PRO 41 HB3 -0.26 -0.07 -0.00 -0.04 2.02 1.64 2o0tA1 PRO 41 HG2 0.12 -0.00 0.02 -0.04 2.03 2.13 2o0tA1 PRO 41 HG3 0.22 -0.12 -0.29 -0.04 2.03 1.81 2o0tA1 PRO 41 HD2 0.07 0.08 0.29 -0.04 3.68 4.09 2o0tA1 PRO 41 HD3 0.08 0.23 0.37 -0.04 3.65 4.29 2o0tA1 LEU 42 H -0.27 0.33 0.30 -0.55 8.37 8.18 2o0tA1 LEU 42 HA 0.01 0.29 0.93 -0.75 4.35 4.82 2o0tA1 LEU 42 HB2 0.02 0.34 -0.21 -0.04 1.64 1.75 2o0tA1 LEU 42 HB3 -0.03 -0.17 0.04 -0.04 1.64 1.44 2o0tA1 LEU 42 HG -0.01 -0.00 -0.45 -0.04 1.64 1.14 2o0tA1 LEU 42 HD13 -0.01 0.06 -0.18 -0.04 0.93 0.76 2o0tA1 LEU 42 HD23 0.07 -0.01 -0.22 -0.04 0.89 0.69 2o0tA1 PHE 43 H 0.22 0.54 0.23 -0.55 8.34 8.77 2o0tA1 PHE 43 HA -0.09 0.24 0.98 -0.75 4.62 5.00 2o0tA1 PHE 43 HB2 -0.11 0.02 0.27 -0.04 3.15 3.29 2o0tA1 PHE 43 HB3 -0.16 -0.03 0.01 -0.04 3.06 2.84 2o0tA1 PHE 43 HD2 -0.02 0.09 -0.10 -0.04 7.28 7.21 2o0tA1 PHE 43 HE2 0.08 0.09 0.00 -0.04 7.38 7.51 2o0tA1 PHE 43 HZ 0.09 0.22 -0.04 -0.04 7.32 7.55 2o0tA1 VAL 44 H 0.01 0.66 0.31 -0.55 8.24 8.67 2o0tA1 VAL 44 HA 0.02 0.23 0.99 -0.75 4.13 4.61 2o0tA1 VAL 44 HB 0.04 -0.08 0.16 -0.04 2.12 2.20 2o0tA1 VAL 44 HG13 0.05 -0.01 -0.18 -0.04 0.97 0.79 2o0tA1 VAL 44 HG23 0.01 0.03 -0.16 -0.04 0.95 0.79 2o0tA1 ILE 45 H 0.06 0.82 0.37 -0.55 8.25 8.95 2o0tA1 ILE 45 HA 0.10 0.21 0.94 -0.75 4.18 4.68 2o0tA1 ILE 45 HB 0.18 -0.06 0.17 -0.04 1.89 2.14 2o0tA1 ILE 45 HG12 -0.00 0.04 -0.17 -0.04 1.49 1.32 2o0tA1 ILE 45 HG13 0.00 0.06 -0.17 -0.04 1.21 1.06 2o0tA1 ILE 45 HG23 0.31 -0.01 -0.27 -0.04 0.93 0.91 2o0tA1 ILE 45 HD13 -0.05 -0.01 -0.14 -0.04 0.88 0.65 2o0tA1 ASP 46 H 0.11 0.90 0.33 -0.55 8.40 9.19 2o0tA1 ASP 46 HA 0.07 0.10 0.75 -0.75 4.63 4.80 2o0tA1 ASP 46 HB2 0.08 0.07 0.16 -0.04 2.71 2.98 2o0tA1 ASP 46 HB3 0.09 0.11 0.41 -0.04 2.70 3.27 2o0tA1 GLU 47 H 0.03 0.65 0.33 -0.55 8.60 9.07 2o0tA1 GLU 47 HA -0.30 0.04 0.25 -0.75 4.29 3.53 2o0tA1 GLU 47 HB2 -0.26 0.03 0.04 -0.04 2.09 1.87 2o0tA1 GLU 47 HB3 -0.14 0.04 0.14 -0.04 1.99 1.98 2o0tA1 GLU 47 HG2 -0.75 -0.02 -0.26 -0.04 2.34 1.27 2o0tA1 GLU 47 HG3 -2.16 -0.02 -0.01 -0.04 2.34 0.11 2o0tA1 ASP 48 H 0.04 0.13 0.03 -0.55 8.40 8.06 2o0tA1 ASP 48 HA -0.03 0.12 0.46 -0.75 4.63 4.43 2o0tA1 ASP 48 HB2 0.09 0.03 0.14 -0.04 2.71 2.93 2o0tA1 ASP 48 HB3 0.02 -0.07 0.11 -0.04 2.70 2.72 2o0tA1 ASP 49 H 0.04 0.04 -0.29 -0.55 8.40 7.64 2o0tA1 ASP 49 HA 0.03 0.06 0.47 -0.75 4.63 4.44 2o0tA1 ASP 49 HB2 0.05 -0.19 0.18 -0.04 2.71 2.71 2o0tA1 ASP 49 HB3 0.08 0.27 0.25 -0.04 2.70 3.27 2o0tA1 PHE 50 H 0.17 0.39 -0.04 -0.55 8.34 8.31 2o0tA1 PHE 50 HA 0.03 0.19 0.47 -0.75 4.62 4.55 2o0tA1 PHE 50 HB2 0.14 -0.02 0.07 -0.04 3.15 3.29 2o0tA1 PHE 50 HB3 -0.07 0.06 0.15 -0.04 3.06 3.16 2o0tA1 PHE 50 HD2 0.14 0.03 -0.30 -0.04 7.28 7.10 2o0tA1 PHE 50 HE2 0.06 0.02 -0.15 -0.04 7.38 7.27 2o0tA1 PHE 50 HZ -0.44 0.03 -0.10 -0.04 7.32 6.76 2o0tA1 ARG 51 H 0.06 0.58 -0.06 -0.55 8.46 8.48 2o0tA1 ARG 51 HA 0.14 0.04 0.41 -0.75 4.34 4.17 2o0tA1 ARG 51 HB2 -0.09 0.03 0.16 -0.04 1.90 1.97 2o0tA1 ARG 51 HB3 -0.06 0.00 0.02 -0.04 1.80 1.73 2o0tA1 ARG 51 HG2 -0.19 0.01 0.02 -0.04 1.67 1.47 2o0tA1 ARG 51 HG3 -0.48 0.08 0.06 -0.04 1.67 1.30 2o0tA1 ARG 51 HD2 -0.36 -0.07 -0.08 -0.04 3.22 2.67 2o0tA1 ARG 51 HD3 -0.23 0.03 -0.02 -0.04 3.22 2.96 2o0tA1 SER 52 H 0.01 0.70 -0.02 -0.55 8.46 8.61 2o0tA1 SER 52 HA 0.00 -0.01 0.54 -0.75 4.49 4.27 2o0tA1 SER 52 HB2 0.01 0.21 0.28 -0.04 3.95 4.41 2o0tA1 SER 52 HB3 0.00 -0.05 -0.02 -0.04 3.93 3.82 2o0tA1 ARG 53 H -0.03 0.50 -0.20 -0.55 8.46 8.18 2o0tA1 ARG 53 HA -0.02 -0.03 0.51 -0.75 4.34 4.05 2o0tA1 ARG 53 HB2 -0.15 0.19 0.30 -0.04 1.90 2.19 2o0tA1 ARG 53 HB3 -0.09 0.04 0.20 -0.04 1.80 1.90 2o0tA1 ARG 53 HG2 -0.02 -0.07 0.09 -0.04 1.67 1.63 2o0tA1 ARG 53 HG3 -0.02 -0.05 0.05 -0.04 1.67 1.61 2o0tA1 ARG 53 HD2 -0.01 -0.09 -0.08 -0.04 3.22 3.00 2o0tA1 ARG 53 HD3 -0.06 0.12 -0.01 -0.04 3.22 3.22 2o0tA1 CYS 54 H -0.06 0.43 -0.10 -0.55 8.50 8.23 2o0tA1 CYS 54 HA -0.02 -0.01 0.42 -0.75 4.58 4.22 2o0tA1 CYS 54 HB2 0.05 0.20 0.23 -0.04 2.97 3.40 2o0tA1 CYS 54 HB3 0.06 0.02 0.03 -0.04 2.97 3.04 2o0tA1 ARG 55 H 0.01 0.48 -0.10 -0.55 8.46 8.30 2o0tA1 ARG 55 HA 0.03 0.10 0.28 -0.75 4.34 4.00 2o0tA1 ARG 55 HB2 0.01 0.04 0.15 -0.04 1.90 2.06 2o0tA1 ARG 55 HB3 0.01 -0.05 0.02 -0.04 1.80 1.75 2o0tA1 ARG 55 HG2 0.01 0.01 0.04 -0.04 1.67 1.70 2o0tA1 ARG 55 HG3 0.02 0.12 0.10 -0.04 1.67 1.87 2o0tA1 ARG 55 HD2 0.00 -0.04 -0.12 -0.04 3.22 3.02 2o0tA1 ARG 55 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.13 2o0tA1 GLU 56 H 0.01 0.60 -0.11 -0.55 8.60 8.56 2o0tA1 GLU 56 HA 0.02 0.04 0.40 -0.75 4.29 3.99 2o0tA1 GLU 56 HB2 0.02 0.08 0.14 -0.04 2.09 2.28 2o0tA1 GLU 56 HB3 0.01 -0.13 0.02 -0.04 1.99 1.86 2o0tA1 GLU 56 HG2 0.01 -0.07 0.05 -0.04 2.34 2.28 2o0tA1 GLU 56 HG3 0.01 0.12 0.12 -0.04 2.34 2.55 2o0tA1 THR 57 H 0.04 0.53 -0.21 -0.55 8.28 8.10 2o0tA1 THR 57 HA 0.17 -0.05 0.43 -0.75 4.39 4.19 2o0tA1 THR 57 HB 0.06 0.12 0.11 -0.04 4.32 4.56 2o0tA1 THR 57 HG23 0.10 -0.03 -0.09 -0.04 1.22 1.16 2o0tA1 ALA 58 H 0.07 0.70 -0.07 -0.55 8.40 8.56 2o0tA1 ALA 58 HA 0.12 0.08 0.21 -0.75 4.34 4.00 2o0tA1 ALA 58 HB3 0.06 0.01 -0.01 -0.04 1.41 1.43 2o0tA1 ALA 59 H 0.05 0.52 -0.31 -0.55 8.40 8.12 2o0tA1 ALA 59 HA 0.03 0.04 0.30 -0.75 4.34 3.96 2o0tA1 ALA 59 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 2o0tA1 ALA 60 H 0.04 0.54 -0.22 -0.55 8.40 8.22 2o0tA1 ALA 60 HA -0.11 -0.03 0.31 -0.75 4.34 3.75 2o0tA1 ALA 60 HB3 -0.09 -0.00 -0.01 -0.04 1.41 1.26 2o0tA1 PHE 61 H 0.21 0.48 -0.34 -0.55 8.34 8.13 2o0tA1 PHE 61 HA -0.02 0.12 0.74 -0.75 4.62 4.70 2o0tA1 PHE 61 HB2 -0.00 0.09 0.02 -0.04 3.15 3.22 2o0tA1 PHE 61 HB3 -0.02 0.04 0.16 -0.04 3.06 3.20 2o0tA1 PHE 61 HD2 -0.04 0.19 -0.02 -0.04 7.28 7.38 2o0tA1 PHE 61 HE2 -0.09 -0.06 -0.07 -0.04 7.38 7.13 2o0tA1 PHE 61 HZ -0.14 -0.08 -0.10 -0.04 7.32 6.97 2o0tA1 GLY 62 H 0.04 0.40 -0.50 -0.55 8.43 7.83 2o0tA1 GLY 62 HA2 0.02 0.00 0.33 -0.51 4.01 3.85 2o0tA1 GLY 62 HA3 0.04 0.08 0.53 -0.51 4.01 4.15 2o0tA1 SER 63 H 0.11 0.30 -0.33 -0.55 8.46 7.99 2o0tA1 SER 63 HA 0.05 0.05 0.59 -0.75 4.49 4.43 2o0tA1 SER 63 HB2 0.05 0.20 -0.20 -0.04 3.95 3.95 2o0tA1 SER 63 HB3 0.07 0.01 -0.14 -0.04 3.93 3.83 2o0tA1 GLY 64 H 0.06 0.21 0.15 -0.55 8.43 8.30 2o0tA1 GLY 64 HA2 0.09 -0.01 0.49 -0.51 4.01 4.07 2o0tA1 GLY 64 HA3 0.07 0.26 0.22 -0.51 4.01 4.06 2o0tA1 ALA 65 H 0.07 0.01 -0.17 -0.55 8.40 7.77 2o0tA1 ALA 65 HA 0.09 0.13 0.38 -0.75 4.34 4.19 2o0tA1 ALA 65 HB3 0.07 0.01 0.01 -0.04 1.41 1.46 2o0tA1 ASN 66 H 0.10 0.33 -0.54 -0.55 8.53 7.88 2o0tA1 ASN 66 HA 0.06 0.09 0.63 -0.75 4.76 4.79 2o0tA1 ASN 66 HB2 0.11 0.11 0.07 -0.04 2.88 3.14 2o0tA1 ASN 66 HB3 0.04 0.10 0.31 -0.04 2.79 3.20 2o0tA1 ASN 66 HD21 0.06 -0.03 -0.15 -0.04 7.03 6.86 2o0tA1 ASN 66 HD22 0.07 0.06 -0.41 -0.04 7.74 7.42 2o0tA1 VAL 67 H 0.14 0.51 -0.36 -0.55 8.24 7.98 2o0tA1 VAL 67 HA -0.09 0.16 0.95 -0.75 4.13 4.39 2o0tA1 VAL 67 HB 0.07 0.03 0.14 -0.04 2.12 2.33 2o0tA1 VAL 67 HG13 -0.01 -0.04 -0.14 -0.04 0.97 0.74 2o0tA1 VAL 67 HG23 0.01 0.03 -0.32 -0.04 0.95 0.62 2o0tA1 HIS 68 H 0.08 0.66 0.25 -0.55 8.41 8.85 2o0tA1 HIS 68 HA 0.06 0.19 0.72 -0.75 4.63 4.84 2o0tA1 HIS 68 HB2 0.01 -0.08 0.03 -0.04 3.26 3.18 2o0tA1 HIS 68 HB3 0.03 -0.07 -0.25 -0.04 3.20 2.86 2o0tA1 HIS 68 HD2 0.01 -0.12 -0.23 -0.04 6.97 6.59 2o0tA1 HIS 68 HE1 -0.01 0.26 -0.07 -0.04 7.75 7.89 2o0tA1 TYR 69 H 0.21 0.67 0.16 -0.55 8.29 8.78 2o0tA1 TYR 69 HA 0.02 0.24 0.62 -0.75 4.56 4.68 2o0tA1 TYR 69 HB2 0.05 0.01 0.08 -0.04 3.06 3.16 2o0tA1 TYR 69 HB3 0.02 0.05 0.16 -0.04 2.98 3.17 2o0tA1 TYR 69 HD2 -0.02 0.04 -0.03 -0.04 7.15 7.10 2o0tA1 TYR 69 HE2 -0.00 0.00 -0.02 -0.04 6.85 6.79 2o0tA1 ALA 70 H -0.24 0.49 -0.00 -0.55 8.40 8.10 2o0tA1 ALA 70 HA -0.25 0.06 0.63 -0.75 4.34 4.03 2o0tA1 ALA 70 HB3 -0.16 -0.03 0.02 -0.04 1.41 1.20 2o0tA1 ALA 71 H -0.31 0.60 0.21 -0.55 8.40 8.36 2o0tA1 ALA 71 HA -0.40 0.11 -0.01 -0.75 4.34 3.29 2o0tA1 ALA 71 HB3 -0.15 -0.02 0.11 -0.04 1.41 1.32 2o0tA1 ALA 73 HA -1.56 -0.14 0.37 -0.75 4.34 2.26 2o0tA1 ALA 73 HB3 -0.26 -0.02 -0.02 -0.04 1.41 1.07 2o0tA1 PHE 74 H -0.02 0.48 -0.70 -0.55 8.34 7.55 2o0tA1 PHE 74 HA -0.02 -0.10 0.53 -0.75 4.62 4.27 2o0tA1 PHE 74 HB2 -0.00 0.19 0.20 -0.04 3.15 3.50 2o0tA1 PHE 74 HB3 0.13 -0.03 -0.04 -0.04 3.06 3.07 2o0tA1 PHE 74 HD2 -0.02 -0.04 -0.02 -0.04 7.28 7.15 2o0tA1 PHE 74 HE2 -0.51 -0.01 -0.10 -0.04 7.38 6.71 2o0tA1 PHE 74 HZ -0.45 -0.03 -0.13 -0.04 7.32 6.67 2o0tA1 LEU 75 H -0.34 0.21 0.20 -0.55 8.37 7.89 2o0tA1 LEU 75 HA -0.39 0.13 0.86 -0.75 4.35 4.20 2o0tA1 LEU 75 HB2 -0.13 0.15 -0.05 -0.04 1.64 1.57 2o0tA1 LEU 75 HB3 -0.16 -0.06 0.06 -0.04 1.64 1.44 2o0tA1 LEU 75 HG -0.18 -0.03 -0.21 -0.04 1.64 1.17 2o0tA1 LEU 75 HD13 -0.11 -0.00 0.01 -0.04 0.93 0.78 2o0tA1 LEU 75 HD23 -0.10 -0.02 -0.02 -0.04 0.89 0.71 2o0tA1 CYS 76 H -0.45 0.34 0.23 -0.55 8.50 8.08 2o0tA1 CYS 76 HA -0.23 0.16 0.26 -0.75 4.58 4.02 2o0tA1 CYS 76 HB2 -0.23 0.01 0.18 -0.04 2.97 2.89 2o0tA1 CYS 76 HB3 -0.38 0.22 0.13 -0.04 2.97 2.91 2o0tA1 SER 77 H -0.13 0.23 0.12 -0.55 8.46 8.14 2o0tA1 SER 77 HA -0.08 0.15 0.36 -0.75 4.49 4.17 2o0tA1 SER 77 HB2 -0.03 -0.01 0.09 -0.04 3.95 3.97 2o0tA1 SER 77 HB3 -0.01 0.12 0.04 -0.04 3.93 4.05 2o0tA1 GLU 78 H -0.27 0.06 -0.20 -0.55 8.60 7.65 2o0tA1 GLU 78 HA -0.27 0.16 0.40 -0.75 4.29 3.83 2o0tA1 GLU 78 HB2 -0.23 0.08 0.07 -0.04 2.09 1.97 2o0tA1 GLU 78 HB3 -0.47 -0.08 0.03 -0.04 1.99 1.44 2o0tA1 GLU 78 HG2 -0.24 0.01 -0.06 -0.04 2.34 2.01 2o0tA1 GLU 78 HG3 -1.01 -0.02 -0.20 -0.04 2.34 1.07 2o0tA1 VAL 79 H -0.63 0.03 -0.21 -0.55 8.24 6.88 2o0tA1 VAL 79 HA -1.16 0.06 0.47 -0.75 4.13 2.75 2o0tA1 VAL 79 HB -0.57 -0.13 0.06 -0.04 2.12 1.44 2o0tA1 VAL 79 HG13 -0.10 0.06 -0.12 -0.04 0.97 0.77 2o0tA1 VAL 79 HG23 -0.72 0.01 -0.08 -0.04 0.95 0.11 2o0tA1 ALA 80 H -0.22 0.48 -0.08 -0.55 8.40 8.03 2o0tA1 ALA 80 HA 0.01 0.02 0.40 -0.75 4.34 4.02 2o0tA1 ALA 80 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 2o0tA1 ARG 81 H -0.10 0.37 -0.34 -0.55 8.46 7.84 2o0tA1 ARG 81 HA 0.09 0.10 0.44 -0.75 4.34 4.22 2o0tA1 ARG 81 HB2 -0.05 0.11 0.22 -0.04 1.90 2.13 2o0tA1 ARG 81 HB3 0.10 -0.07 -0.00 -0.04 1.80 1.78 2o0tA1 ARG 81 HG2 0.01 0.05 0.05 -0.04 1.67 1.74 2o0tA1 ARG 81 HG3 -0.01 0.10 0.08 -0.04 1.67 1.79 2o0tA1 ARG 81 HD2 0.02 -0.06 0.00 -0.04 3.22 3.14 2o0tA1 ARG 81 HD3 -0.01 0.02 -0.00 -0.04 3.22 3.18 2o0tA1 TRP 82 H -0.04 0.39 -0.04 -0.55 7.97 7.73 2o0tA1 TRP 82 HA -0.04 0.01 0.46 -0.75 4.62 4.30 2o0tA1 TRP 82 HB2 -0.24 0.10 0.16 -0.04 3.23 3.20 2o0tA1 TRP 82 HB3 -0.10 -0.05 -0.03 -0.04 3.23 3.01 2o0tA1 TRP 82 HD1 -0.10 -0.02 -0.07 -0.04 7.22 7.00 2o0tA1 TRP 82 HE1 -0.13 -0.01 -0.06 -0.04 10.20 9.96 2o0tA1 TRP 82 HE3 -1.91 0.04 -0.06 -0.04 7.59 5.62 2o0tA1 TRP 82 HZ2 -0.13 0.01 -0.08 -0.04 7.44 7.19 2o0tA1 TRP 82 HZ3 -0.55 -0.00 -0.10 -0.04 7.13 6.44 2o0tA1 TRP 82 HH2 -0.14 -0.03 -0.09 -0.04 7.19 6.88 2o0tA1 ILE 83 H 0.24 0.60 -0.10 -0.55 8.25 8.44 2o0tA1 ILE 83 HA 0.26 -0.04 0.36 -0.75 4.18 4.00 2o0tA1 ILE 83 HB 0.31 0.11 0.03 -0.04 1.89 2.30 2o0tA1 ILE 83 HG12 0.14 0.13 -0.00 -0.04 1.49 1.71 2o0tA1 ILE 83 HG13 0.13 -0.04 -0.07 -0.04 1.21 1.19 2o0tA1 ILE 83 HG23 0.27 0.03 -0.19 -0.04 0.93 1.00 2o0tA1 ILE 83 HD13 -0.03 -0.02 -0.06 -0.04 0.88 0.73 2o0tA1 SER 84 H 0.30 0.45 -0.26 -0.55 8.46 8.40 2o0tA1 SER 84 HA -0.09 0.11 0.41 -0.75 4.49 4.17 2o0tA1 SER 84 HB2 -0.14 0.03 0.14 -0.04 3.95 3.94 2o0tA1 SER 84 HB3 0.01 0.07 0.21 -0.04 3.93 4.18 2o0tA1 GLU 85 H 0.10 0.57 -0.05 -0.55 8.60 8.68 2o0tA1 GLU 85 HA 0.01 0.03 0.39 -0.75 4.29 3.97 2o0tA1 GLU 85 HB2 0.08 0.06 0.16 -0.04 2.09 2.35 2o0tA1 GLU 85 HB3 0.02 -0.08 0.00 -0.04 1.99 1.89 2o0tA1 GLU 85 HG2 0.01 -0.05 0.04 -0.04 2.34 2.30 2o0tA1 GLU 85 HG3 0.03 0.04 0.07 -0.04 2.34 2.44 2o0tA1 GLU 86 H 0.11 0.50 -0.18 -0.55 8.60 8.49 2o0tA1 GLU 86 HA 0.04 0.04 0.57 -0.75 4.29 4.19 2o0tA1 GLU 86 HB2 0.13 0.05 0.11 -0.04 2.09 2.34 2o0tA1 GLU 86 HB3 0.07 -0.09 0.11 -0.04 1.99 2.04 2o0tA1 GLU 86 HG2 0.08 0.16 0.05 -0.04 2.34 2.60 2o0tA1 GLU 86 HG3 0.10 -0.11 0.05 -0.04 2.34 2.34 2o0tA1 GLY 87 H 0.06 0.41 -0.55 -0.55 8.43 7.80 2o0tA1 GLY 87 HA2 0.02 0.10 0.30 -0.51 4.01 3.92 2o0tA1 GLY 87 HA3 0.04 -0.06 0.43 -0.51 4.01 3.91 2o0tA1 LEU 88 H 0.13 0.18 -0.12 -0.55 8.37 8.02 2o0tA1 LEU 88 HA 0.11 0.30 0.92 -0.75 4.35 4.92 2o0tA1 LEU 88 HB2 0.17 -0.03 0.08 -0.04 1.64 1.82 2o0tA1 LEU 88 HB3 0.13 0.26 0.28 -0.04 1.64 2.28 2o0tA1 LEU 88 HG 0.12 -0.04 0.01 -0.04 1.64 1.69 2o0tA1 LEU 88 HD13 0.07 -0.05 -0.02 -0.04 0.93 0.89 2o0tA1 LEU 88 HD23 0.08 -0.01 -0.10 -0.04 0.89 0.82 2o0tA1 CYS 89 H 0.12 0.53 0.35 -0.55 8.50 8.94 2o0tA1 CYS 89 HA 0.24 0.20 0.84 -0.75 4.58 5.11 2o0tA1 CYS 89 HB2 -0.50 -0.09 0.00 -0.04 2.97 2.34 2o0tA1 CYS 89 HB3 -0.32 0.09 0.09 -0.04 2.97 2.78 2o0tA1 LEU 90 H -0.06 0.78 0.32 -0.55 8.37 8.87 2o0tA1 LEU 90 HA -0.07 0.19 1.00 -0.75 4.35 4.71 2o0tA1 LEU 90 HB2 -1.05 0.06 -0.17 -0.04 1.64 0.43 2o0tA1 LEU 90 HB3 -0.75 -0.01 0.05 -0.04 1.64 0.88 2o0tA1 LEU 90 HG -0.28 -0.05 -0.33 -0.04 1.64 0.94 2o0tA1 LEU 90 HD13 -0.05 0.03 -0.02 -0.04 0.93 0.85 2o0tA1 LEU 90 HD23 -0.66 -0.01 -0.09 -0.04 0.89 0.09 2o0tA1 ASP 91 H -0.07 0.80 0.16 -0.55 8.40 8.74 2o0tA1 ASP 91 HA 0.00 0.28 0.99 -0.75 4.63 5.15 2o0tA1 ASP 91 HB2 -0.03 -0.01 0.00 -0.04 2.71 2.63 2o0tA1 ASP 91 HB3 0.12 -0.07 -0.10 -0.04 2.70 2.61 2o0tA1 VAL 92 H -0.01 0.90 0.42 -0.55 8.24 8.99 2o0tA1 VAL 92 HA -0.07 0.07 0.85 -0.75 4.13 4.23 2o0tA1 VAL 92 HB -0.05 -0.24 -0.07 -0.04 2.12 1.73 2o0tA1 VAL 92 HG13 -0.11 0.04 -0.32 -0.04 0.97 0.53 2o0tA1 VAL 92 HG23 -0.04 0.05 -0.14 -0.04 0.95 0.78 2o0tA1 CYS 93 H -0.02 -0.05 0.20 -0.55 8.50 8.08 2o0tA1 CYS 93 HA 0.04 0.25 0.67 -0.75 4.58 4.79 2o0tA1 CYS 93 HB2 -0.01 0.04 -0.15 -0.04 2.97 2.80 2o0tA1 CYS 93 HB3 -0.00 -0.03 0.06 -0.04 2.97 2.95 2o0tA1 THR 94 H -0.01 -0.06 0.20 -0.55 8.28 7.86 2o0tA1 THR 94 HA 0.01 0.37 1.00 -0.75 4.39 5.02 2o0tA1 THR 94 HB 0.00 -0.11 0.22 -0.04 4.32 4.40 2o0tA1 THR 94 HG23 0.02 0.03 -0.15 -0.04 1.22 1.08 2o0tA1 GLY 95 H -0.00 0.20 0.18 -0.55 8.43 8.26 2o0tA1 GLY 95 HA2 -0.01 0.16 0.33 -0.51 4.01 3.98 2o0tA1 GLY 95 HA3 -0.01 0.10 0.32 -0.51 4.01 3.92 2o0tA1 GLY 96 H -0.01 0.06 -0.13 -0.55 8.43 7.79 2o0tA1 GLY 96 HA2 -0.02 0.15 0.39 -0.51 4.01 4.01 2o0tA1 GLY 96 HA3 -0.02 0.10 0.26 -0.51 4.01 3.84 2o0tA1 GLU 97 H -0.02 0.00 -0.24 -0.55 8.60 7.79 2o0tA1 GLU 97 HA -0.05 0.15 0.48 -0.75 4.29 4.11 2o0tA1 GLU 97 HB2 -0.03 -0.22 0.21 -0.04 2.09 2.00 2o0tA1 GLU 97 HB3 -0.06 0.12 0.05 -0.04 1.99 2.05 2o0tA1 GLU 97 HG2 -0.06 0.13 0.04 -0.04 2.34 2.40 2o0tA1 GLU 97 HG3 -0.03 -0.02 0.01 -0.04 2.34 2.26 2o0tA1 LEU 98 H -0.03 0.34 -0.13 -0.55 8.37 8.00 2o0tA1 LEU 98 HA -0.03 0.10 0.43 -0.75 4.35 4.09 2o0tA1 LEU 98 HB2 -0.02 -0.01 -0.00 -0.04 1.64 1.56 2o0tA1 LEU 98 HB3 -0.01 0.05 0.10 -0.04 1.64 1.73 2o0tA1 LEU 98 HG 0.00 0.02 -0.30 -0.04 1.64 1.32 2o0tA1 LEU 98 HD13 -0.00 0.02 -0.07 -0.04 0.93 0.83 2o0tA1 LEU 98 HD23 -0.01 0.01 -0.19 -0.04 0.89 0.67 2o0tA1 ALA 99 H -0.01 0.60 -0.08 -0.55 8.40 8.36 2o0tA1 ALA 99 HA 0.01 0.06 0.29 -0.75 4.34 3.95 2o0tA1 ALA 99 HB3 -0.01 0.01 0.08 -0.04 1.41 1.44 2o0tA1 VAL 100 H -0.02 0.42 -0.33 -0.55 8.24 7.75 2o0tA1 VAL 100 HA -0.00 0.02 0.40 -0.75 4.13 3.80 2o0tA1 VAL 100 HB -0.06 0.06 0.10 -0.04 2.12 2.19 2o0tA1 VAL 100 HG13 -0.07 -0.01 -0.21 -0.04 0.97 0.63 2o0tA1 VAL 100 HG23 -0.06 0.05 0.02 -0.04 0.95 0.91 2o0tA1 ALA 101 H -0.03 0.55 -0.12 -0.55 8.40 8.26 2o0tA1 ALA 101 HA 0.00 -0.03 0.42 -0.75 4.34 3.98 2o0tA1 ALA 101 HB3 -0.06 0.02 0.03 -0.04 1.41 1.36 2o0tA1 LEU 102 H 0.04 0.60 -0.12 -0.55 8.37 8.34 2o0tA1 LEU 102 HA 0.06 0.14 0.44 -0.75 4.35 4.24 2o0tA1 LEU 102 HB2 0.04 0.01 0.11 -0.04 1.64 1.75 2o0tA1 LEU 102 HB3 0.04 -0.01 -0.04 -0.04 1.64 1.59 2o0tA1 LEU 102 HG 0.03 0.04 0.00 -0.04 1.64 1.67 2o0tA1 LEU 102 HD13 0.05 0.03 -0.09 -0.04 0.93 0.88 2o0tA1 LEU 102 HD23 0.01 -0.02 -0.13 -0.04 0.89 0.72 2o0tA1 HIS 103 H 0.12 0.65 -0.09 -0.55 8.41 8.55 2o0tA1 HIS 103 HA -0.01 0.01 0.45 -0.75 4.63 4.33 2o0tA1 HIS 103 HB2 -0.02 0.04 0.14 -0.04 3.26 3.39 2o0tA1 HIS 103 HB3 -0.02 0.11 0.10 -0.04 3.20 3.35 2o0tA1 HIS 103 HD2 -0.01 -0.00 0.05 -0.04 6.97 6.96 2o0tA1 HIS 103 HE1 -0.02 -0.04 -0.01 -0.04 7.75 7.63 2o0tA1 ALA 104 H 0.06 0.31 -0.55 -0.55 8.40 7.67 2o0tA1 ALA 104 HA -0.08 0.05 0.58 -0.75 4.34 4.14 2o0tA1 ALA 104 HB3 0.03 -0.02 0.13 -0.04 1.41 1.51 2o0tA1 SER 105 H -0.03 0.42 -0.70 -0.55 8.46 7.60 2o0tA1 SER 105 HA 0.00 0.11 0.27 -0.75 4.49 4.12 2o0tA1 SER 105 HB2 -0.04 0.02 0.19 -0.04 3.95 4.08 2o0tA1 SER 105 HB3 -0.03 -0.05 0.12 -0.04 3.93 3.92 2o0tA1 PHE 106 H 0.17 0.50 -0.22 -0.55 8.34 8.23 2o0tA1 PHE 106 HA -0.01 0.13 0.57 -0.75 4.62 4.56 2o0tA1 PHE 106 HB2 -0.01 -0.05 0.00 -0.04 3.15 3.05 2o0tA1 PHE 106 HB3 -0.01 -0.12 -0.12 -0.04 3.06 2.76 2o0tA1 PHE 106 HD2 0.00 0.03 -0.26 -0.04 7.28 7.00 2o0tA1 PHE 106 HE2 0.02 -0.05 -0.22 -0.04 7.38 7.09 2o0tA1 PHE 106 HZ 0.02 0.24 -0.14 -0.04 7.32 7.40 2o0tA1 PRO 107 HA -0.06 0.15 0.47 -0.51 4.44 4.48 2o0tA1 PRO 107 HB2 -0.19 -0.07 0.12 -0.04 2.28 2.10 2o0tA1 PRO 107 HB3 -0.11 0.02 0.09 -0.04 2.02 1.98 2o0tA1 PRO 107 HG2 -0.32 0.04 0.09 -0.04 2.03 1.80 2o0tA1 PRO 107 HG3 -0.21 0.09 0.09 -0.04 2.03 1.95 2o0tA1 PRO 107 HD2 -1.55 0.07 0.16 -0.04 3.68 2.31 2o0tA1 PRO 107 HD3 -0.62 0.19 0.27 -0.04 3.65 3.45 2o0tA1 PRO 108 HA 0.11 -0.02 0.20 -0.51 4.44 4.22 2o0tA1 PRO 108 HB2 0.01 0.23 -0.28 -0.04 2.28 2.20 2o0tA1 PRO 108 HB3 0.03 -0.08 -0.18 -0.04 2.02 1.75 2o0tA1 PRO 108 HG2 0.01 0.12 0.10 -0.04 2.03 2.21 2o0tA1 PRO 108 HG3 0.03 0.00 0.07 -0.04 2.03 2.09 2o0tA1 PRO 108 HD2 -0.01 0.04 0.18 -0.04 3.68 3.86 2o0tA1 PRO 108 HD3 0.01 0.27 0.26 -0.04 3.65 4.15 2o0tA1 GLU 109 H 0.01 0.11 -0.27 -0.55 8.60 7.91 2o0tA1 GLU 109 HA -0.01 0.15 0.57 -0.75 4.29 4.24 2o0tA1 GLU 109 HB2 -0.01 0.01 0.14 -0.04 2.09 2.19 2o0tA1 GLU 109 HB3 -0.01 0.05 0.10 -0.04 1.99 2.08 2o0tA1 GLU 109 HG2 -0.00 0.05 -0.22 -0.04 2.34 2.13 2o0tA1 GLU 109 HG3 -0.01 -0.01 -0.03 -0.04 2.34 2.25 2o0tA1 ARG 110 H 0.09 0.51 -0.38 -0.55 8.46 8.13 2o0tA1 ARG 110 HA 0.07 0.16 0.76 -0.75 4.34 4.57 2o0tA1 ARG 110 HB2 0.07 0.14 0.08 -0.04 1.90 2.16 2o0tA1 ARG 110 HB3 0.24 -0.06 0.19 -0.04 1.80 2.13 2o0tA1 ARG 110 HG2 0.04 0.01 -0.06 -0.04 1.67 1.61 2o0tA1 ARG 110 HG3 0.02 -0.06 -0.23 -0.04 1.67 1.36 2o0tA1 ARG 110 HD2 -0.03 -0.04 -0.06 -0.04 3.22 3.05 2o0tA1 ARG 110 HD3 -0.12 -0.05 -0.02 -0.04 3.22 3.00 2o0tA1 ILE 111 H 0.09 0.41 -0.29 -0.55 8.25 7.91 2o0tA1 ILE 111 HA -0.01 0.29 1.01 -0.75 4.18 4.72 2o0tA1 ILE 111 HB 0.04 0.05 0.12 -0.04 1.89 2.07 2o0tA1 ILE 111 HG12 -0.01 -0.00 -0.19 -0.04 1.49 1.25 2o0tA1 ILE 111 HG13 0.29 0.10 -0.29 -0.04 1.21 1.26 2o0tA1 ILE 111 HG23 -0.04 -0.03 -0.16 -0.04 0.93 0.65 2o0tA1 ILE 111 HD13 0.11 -0.01 -0.20 -0.04 0.88 0.73 2o0tA1 THR 112 H -0.04 0.61 0.35 -0.55 8.28 8.65 2o0tA1 THR 112 HA 0.00 0.36 0.82 -0.75 4.39 4.82 2o0tA1 THR 112 HB 0.01 -0.10 -0.05 -0.04 4.32 4.14 2o0tA1 THR 112 HG23 -0.23 -0.03 -0.34 -0.04 1.22 0.58 2o0tA1 LEU 113 H -0.08 0.55 0.22 -0.55 8.37 8.52 2o0tA1 LEU 113 HA -0.04 0.24 0.92 -0.75 4.35 4.72 2o0tA1 LEU 113 HB2 -0.03 0.02 -0.02 -0.04 1.64 1.57 2o0tA1 LEU 113 HB3 -0.05 -0.02 0.15 -0.04 1.64 1.67 2o0tA1 LEU 113 HG -0.02 0.08 -0.22 -0.04 1.64 1.43 2o0tA1 LEU 113 HD13 -0.01 -0.02 -0.27 -0.04 0.93 0.58 2o0tA1 LEU 113 HD23 -0.02 -0.03 -0.17 -0.04 0.89 0.63 2o0tA1 HIS 114 H 0.04 0.73 0.45 -0.55 8.41 9.09 2o0tA1 HIS 114 HA -0.09 0.18 0.84 -0.75 4.63 4.81 2o0tA1 HIS 114 HB2 -0.09 0.05 -0.03 -0.04 3.26 3.14 2o0tA1 HIS 114 HB3 -0.12 -0.10 -0.01 -0.04 3.20 2.92 2o0tA1 HIS 114 HD2 -0.09 0.02 -0.20 -0.04 6.97 6.66 2o0tA1 HIS 114 HE1 -1.17 -0.01 -0.15 -0.04 7.75 6.38 2o0tA1 GLY 115 H 0.12 0.14 0.06 -0.55 8.43 8.21 2o0tA1 GLY 115 HA2 0.17 -0.06 0.34 -0.51 4.01 3.95 2o0tA1 GLY 115 HA3 0.09 0.25 0.83 -0.51 4.01 4.66 2o0tA1 ASN 116 H 0.25 0.16 0.11 -0.55 8.53 8.50 2o0tA1 ASN 116 HA 0.15 0.15 0.68 -0.75 4.76 4.98 2o0tA1 ASN 116 HB2 -0.07 0.15 0.07 -0.04 2.88 2.99 2o0tA1 ASN 116 HB3 -0.04 -0.04 0.03 -0.04 2.79 2.69 2o0tA1 ASN 116 HD21 -0.09 0.01 -0.09 -0.04 7.03 6.82 2o0tA1 ASN 116 HD22 -0.10 0.05 -0.14 -0.04 7.74 7.51 2o0tA1 ASN 117 H 0.05 0.05 -0.28 -0.55 8.53 7.80 2o0tA1 ASN 117 HA 0.01 0.18 0.58 -0.75 4.76 4.78 2o0tA1 ASN 117 HB2 -0.01 0.10 -0.23 -0.04 2.88 2.70 2o0tA1 ASN 117 HB3 -0.00 -0.04 0.02 -0.04 2.79 2.73 2o0tA1 ASN 117 HD21 -0.00 -0.02 -0.07 -0.04 7.03 6.89 2o0tA1 ASN 117 HD22 0.00 0.06 -0.03 -0.04 7.74 7.73 2o0tA1 LYS 118 H 0.02 0.20 -0.17 -0.55 8.42 7.92 2o0tA1 LYS 118 HA 0.01 -0.01 0.47 -0.75 4.32 4.04 2o0tA1 LYS 118 HB2 0.01 -0.02 0.02 -0.04 1.87 1.84 2o0tA1 LYS 118 HB3 0.00 0.02 -0.06 -0.04 1.79 1.71 2o0tA1 LYS 118 HG2 0.02 0.09 -0.07 -0.04 1.46 1.45 2o0tA1 LYS 118 HG3 0.03 -0.01 -0.12 -0.04 1.46 1.32 2o0tA1 LYS 118 HD2 -0.00 -0.06 -0.12 -0.04 1.69 1.46 2o0tA1 LYS 118 HD3 -0.01 -0.00 -0.19 -0.04 1.68 1.44 2o0tA1 LYS 118 HE2 -0.04 0.07 -0.28 -0.04 2.99 2.69 2o0tA1 LYS 118 HE3 -0.00 0.01 -0.68 -0.04 2.99 2.28 2o0tA1 SER 119 H 0.00 0.05 0.21 -0.55 8.46 8.18 2o0tA1 SER 119 HA 0.00 0.21 0.62 -0.75 4.49 4.57 2o0tA1 SER 119 HB2 -0.00 -0.00 0.15 -0.04 3.95 4.06 2o0tA1 SER 119 HB3 -0.00 0.16 0.15 -0.04 3.93 4.19 2o0tA1 VAL 120 H -0.00 0.22 0.14 -0.55 8.24 8.05 2o0tA1 VAL 120 HA -0.00 0.13 0.49 -0.75 4.13 3.99 2o0tA1 VAL 120 HB -0.00 -0.02 0.13 -0.04 2.12 2.18 2o0tA1 VAL 120 HG13 -0.01 0.03 -0.09 -0.04 0.97 0.87 2o0tA1 VAL 120 HG23 -0.00 0.03 0.06 -0.04 0.95 1.00 2o0tA1 SER 121 H -0.00 0.07 -0.19 -0.55 8.46 7.79 2o0tA1 SER 121 HA -0.01 0.16 0.19 -0.75 4.49 4.08 2o0tA1 SER 121 HB2 -0.00 0.11 0.06 -0.04 3.95 4.07 2o0tA1 SER 121 HB3 -0.00 -0.02 0.09 -0.04 3.93 3.95 2o0tA1 GLU 122 H -0.00 0.05 -0.32 -0.55 8.60 7.78 2o0tA1 GLU 122 HA -0.01 0.11 0.53 -0.75 4.29 4.18 2o0tA1 GLU 122 HB2 -0.00 0.03 0.10 -0.04 2.09 2.18 2o0tA1 GLU 122 HB3 -0.00 0.07 -0.05 -0.04 1.99 1.97 2o0tA1 GLU 122 HG2 -0.00 -0.02 0.06 -0.04 2.34 2.33 2o0tA1 GLU 122 HG3 -0.00 -0.03 0.03 -0.04 2.34 2.30 2o0tA1 LEU 123 H -0.00 0.51 -0.15 -0.55 8.37 8.17 2o0tA1 LEU 123 HA -0.01 0.05 0.36 -0.75 4.35 4.00 2o0tA1 LEU 123 HB2 -0.01 0.08 0.08 -0.04 1.64 1.75 2o0tA1 LEU 123 HB3 -0.01 0.03 -0.08 -0.04 1.64 1.55 2o0tA1 LEU 123 HG -0.00 -0.02 -0.13 -0.04 1.64 1.44 2o0tA1 LEU 123 HD13 -0.00 -0.03 -0.18 -0.04 0.93 0.68 2o0tA1 LEU 123 HD23 -0.01 -0.00 -0.09 -0.04 0.89 0.75 2o0tA1 THR 124 H -0.01 0.60 -0.16 -0.55 8.28 8.16 2o0tA1 THR 124 HA -0.01 0.06 0.35 -0.75 4.39 4.04 2o0tA1 THR 124 HB -0.01 0.01 0.12 -0.04 4.32 4.40 2o0tA1 THR 124 HG23 -0.01 0.01 -0.13 -0.04 1.22 1.04 2o0tA1 ALA 125 H -0.01 0.51 -0.11 -0.55 8.40 8.25 2o0tA1 ALA 125 HA -0.01 0.05 0.43 -0.75 4.34 4.05 2o0tA1 ALA 125 HB3 -0.00 -0.01 0.08 -0.04 1.41 1.43 2o0tA1 ALA 126 H -0.01 0.50 -0.31 -0.55 8.40 8.04 2o0tA1 ALA 126 HA -0.01 -0.01 0.37 -0.75 4.34 3.93 2o0tA1 ALA 126 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 2o0tA1 VAL 127 H -0.01 0.47 -0.11 -0.55 8.24 8.04 2o0tA1 VAL 127 HA -0.02 0.11 0.38 -0.75 4.13 3.86 2o0tA1 VAL 127 HB -0.02 0.03 -0.02 -0.04 2.12 2.08 2o0tA1 VAL 127 HG13 -0.01 0.05 -0.05 -0.04 0.97 0.91 2o0tA1 VAL 127 HG23 -0.02 0.03 -0.11 -0.04 0.95 0.82 2o0tA1 LYS 128 H -0.01 0.51 -0.08 -0.55 8.42 8.28 2o0tA1 LYS 128 HA -0.01 0.05 0.42 -0.75 4.32 4.03 2o0tA1 LYS 128 HB2 -0.01 0.03 0.09 -0.04 1.87 1.94 2o0tA1 LYS 128 HB3 -0.01 0.00 0.08 -0.04 1.79 1.82 2o0tA1 LYS 128 HG2 -0.01 0.04 -0.03 -0.04 1.46 1.42 2o0tA1 LYS 128 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.41 2o0tA1 LYS 128 HD2 -0.00 -0.06 -0.05 -0.04 1.69 1.53 2o0tA1 LYS 128 HD3 -0.00 0.01 -0.09 -0.04 1.68 1.55 2o0tA1 LYS 128 HE2 -0.00 0.03 -0.03 -0.04 2.99 2.94 2o0tA1 LYS 128 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2o0tA1 ALA 129 H -0.00 0.50 -0.28 -0.55 8.40 8.07 2o0tA1 ALA 129 HA -0.00 0.05 0.53 -0.75 4.34 4.17 2o0tA1 ALA 129 HB3 0.01 -0.03 0.06 -0.04 1.41 1.40 2o0tA1 GLY 130 H -0.01 0.27 -0.53 -0.55 8.43 7.62 2o0tA1 GLY 130 HA2 -0.02 0.07 0.26 -0.51 4.01 3.80 2o0tA1 GLY 130 HA3 -0.01 0.01 0.46 -0.51 4.01 3.95 2o0tA1 VAL 131 H -0.01 0.43 -0.05 -0.55 8.24 8.06 2o0tA1 VAL 131 HA 0.00 0.18 0.44 -0.75 4.13 3.99 2o0tA1 VAL 131 HB -0.02 -0.05 -0.07 -0.04 2.12 1.94 2o0tA1 VAL 131 HG13 -0.02 -0.02 -0.28 -0.04 0.97 0.61 2o0tA1 VAL 131 HG23 0.00 -0.02 -0.01 -0.04 0.95 0.88 2o0tA1 GLY 132 H -0.01 0.36 0.33 -0.55 8.43 8.56 2o0tA1 GLY 132 HA2 -0.17 0.03 0.28 -0.51 4.01 3.64 2o0tA1 GLY 132 HA3 -0.13 0.13 0.41 -0.51 4.01 3.92 2o0tA1 HIS 133 H 0.01 0.37 0.12 -0.55 8.41 8.36 2o0tA1 HIS 133 HA -0.02 0.44 0.96 -0.75 4.63 5.26 2o0tA1 HIS 133 HB2 -0.02 -0.07 -0.06 -0.04 3.26 3.06 2o0tA1 HIS 133 HB3 -0.03 -0.11 -0.19 -0.04 3.20 2.82 2o0tA1 HIS 133 HD2 0.01 -0.07 -0.25 -0.04 6.97 6.61 2o0tA1 HIS 133 HE1 0.03 0.03 -0.09 -0.04 7.75 7.68 2o0tA1 ILE 134 H 0.03 0.61 0.28 -0.55 8.25 8.62 2o0tA1 ILE 134 HA -0.07 0.07 0.78 -0.75 4.18 4.21 2o0tA1 ILE 134 HB -0.02 0.00 0.05 -0.04 1.89 1.88 2o0tA1 ILE 134 HG12 -0.03 0.04 -0.13 -0.04 1.49 1.32 2o0tA1 ILE 134 HG13 -0.02 0.13 -0.38 -0.04 1.21 0.90 2o0tA1 ILE 134 HG23 -0.04 -0.03 -0.21 -0.04 0.93 0.62 2o0tA1 ILE 134 HD13 -0.02 -0.03 -0.11 -0.04 0.88 0.68 2o0tA1 VAL 135 H -0.24 0.58 0.13 -0.55 8.24 8.17 2o0tA1 VAL 135 HA -0.10 0.14 0.91 -0.75 4.13 4.33 2o0tA1 VAL 135 HB -0.42 -0.08 0.13 -0.04 2.12 1.71 2o0tA1 VAL 135 HG13 -0.21 -0.02 -0.23 -0.04 0.97 0.47 2o0tA1 VAL 135 HG23 -0.50 0.01 -0.17 -0.04 0.95 0.25 2o0tA1 VAL 136 H -0.03 0.68 0.32 -0.55 8.24 8.65 2o0tA1 VAL 136 HA -0.01 0.07 0.54 -0.75 4.13 3.98 2o0tA1 VAL 136 HB -0.00 -0.15 0.05 -0.04 2.12 1.97 2o0tA1 VAL 136 HG13 -0.01 0.06 -0.06 -0.04 0.97 0.91 2o0tA1 VAL 136 HG23 -0.01 0.06 0.01 -0.04 0.95 0.97 2o0tA1 ASP 137 H 0.03 0.04 0.25 -0.55 8.40 8.17 2o0tA1 ASP 137 HA 0.07 0.19 0.97 -0.75 4.63 5.11 2o0tA1 ASP 137 HB2 0.10 0.15 -0.03 -0.04 2.71 2.89 2o0tA1 ASP 137 HB3 0.08 0.05 0.11 -0.04 2.70 2.91 2o0tA1 SER 138 H 0.02 0.09 0.19 -0.55 8.46 8.21 2o0tA1 SER 138 HA 0.02 0.24 0.66 -0.75 4.49 4.67 2o0tA1 SER 138 HB2 0.01 -0.03 0.16 -0.04 3.95 4.06 2o0tA1 SER 138 HB3 0.02 0.26 -0.14 -0.04 3.93 4.03 2o0tA1 MET 139 H 0.01 0.25 0.16 -0.55 8.47 8.35 2o0tA1 MET 139 HA 0.00 0.13 0.41 -0.75 4.52 4.31 2o0tA1 MET 139 HB2 0.01 -0.02 0.13 -0.04 2.15 2.23 2o0tA1 MET 139 HB3 0.01 0.08 0.02 -0.04 2.03 2.10 2o0tA1 MET 139 HG2 0.01 -0.05 0.07 -0.04 2.63 2.62 2o0tA1 MET 139 HG3 0.01 0.07 0.02 -0.04 2.56 2.62 2o0tA1 MET 139 HE3 0.00 0.04 -0.04 -0.04 2.10 2.06 2o0tA1 THR 140 H 0.01 0.09 -0.09 -0.55 8.28 7.74 2o0tA1 THR 140 HA 0.01 0.12 0.40 -0.75 4.39 4.15 2o0tA1 THR 140 HB 0.01 -0.02 0.02 -0.04 4.32 4.28 2o0tA1 THR 140 HG23 0.00 0.02 -0.04 -0.04 1.22 1.16 2o0tA1 GLU 141 H 0.01 0.04 -0.26 -0.55 8.60 7.84 2o0tA1 GLU 141 HA 0.01 0.06 0.37 -0.75 4.29 3.98 2o0tA1 GLU 141 HB2 0.01 -0.02 0.11 -0.04 2.09 2.15 2o0tA1 GLU 141 HB3 0.01 -0.01 0.14 -0.04 1.99 2.08 2o0tA1 GLU 141 HG2 0.00 0.03 -0.11 -0.04 2.34 2.22 2o0tA1 GLU 141 HG3 0.01 0.04 -0.01 -0.04 2.34 2.33 2o0tA1 ILE 142 H 0.00 0.41 -0.13 -0.55 8.25 7.99 2o0tA1 ILE 142 HA 0.00 0.02 0.37 -0.75 4.18 3.81 2o0tA1 ILE 142 HB -0.00 0.14 0.17 -0.04 1.89 2.16 2o0tA1 ILE 142 HG12 -0.01 0.02 -0.01 -0.04 1.49 1.44 2o0tA1 ILE 142 HG13 -0.00 0.01 0.05 -0.04 1.21 1.23 2o0tA1 ILE 142 HG23 -0.01 0.01 -0.18 -0.04 0.93 0.72 2o0tA1 ILE 142 HD13 -0.02 0.00 -0.06 -0.04 0.88 0.76 2o0tA1 GLU 143 H 0.01 0.51 -0.07 -0.55 8.60 8.50 2o0tA1 GLU 143 HA 0.02 0.04 0.46 -0.75 4.29 4.05 2o0tA1 GLU 143 HB2 0.01 0.08 0.18 -0.04 2.09 2.32 2o0tA1 GLU 143 HB3 0.01 -0.02 -0.01 -0.04 1.99 1.92 2o0tA1 GLU 143 HG2 0.01 0.01 0.02 -0.04 2.34 2.34 2o0tA1 GLU 143 HG3 0.01 0.04 0.04 -0.04 2.34 2.39 2o0tA1 ARG 144 H 0.01 0.55 -0.05 -0.55 8.46 8.42 2o0tA1 ARG 144 HA 0.00 0.00 0.44 -0.75 4.34 4.03 2o0tA1 ARG 144 HB2 0.00 0.13 0.21 -0.04 1.90 2.20 2o0tA1 ARG 144 HB3 0.00 -0.07 -0.05 -0.04 1.80 1.64 2o0tA1 ARG 144 HG2 0.00 -0.04 0.03 -0.04 1.67 1.61 2o0tA1 ARG 144 HG3 0.00 0.07 0.04 -0.04 1.67 1.74 2o0tA1 ARG 144 HD2 0.00 -0.02 -0.17 -0.04 3.22 3.00 2o0tA1 ARG 144 HD3 0.00 -0.07 -0.09 -0.04 3.22 3.03 2o0tA1 LEU 145 H 0.01 0.78 -0.02 -0.55 8.37 8.58 2o0tA1 LEU 145 HA -0.00 -0.03 0.29 -0.75 4.35 3.86 2o0tA1 LEU 145 HB2 0.00 0.06 0.04 -0.04 1.64 1.70 2o0tA1 LEU 145 HB3 0.01 0.07 -0.02 -0.04 1.64 1.66 2o0tA1 LEU 145 HG -0.00 -0.08 -0.05 -0.04 1.64 1.46 2o0tA1 LEU 145 HD13 -0.00 0.01 -0.12 -0.04 0.93 0.78 2o0tA1 LEU 145 HD23 -0.00 0.01 -0.05 -0.04 0.89 0.80 2o0tA1 ASP 146 H 0.03 0.59 -0.16 -0.55 8.40 8.31 2o0tA1 ASP 146 HA 0.09 0.03 0.35 -0.75 4.63 4.35 2o0tA1 ASP 146 HB2 0.05 0.10 0.10 -0.04 2.71 2.91 2o0tA1 ASP 146 HB3 0.06 0.10 0.15 -0.04 2.70 2.96 2o0tA1 ALA 147 H 0.02 0.49 -0.13 -0.55 8.40 8.23 2o0tA1 ALA 147 HA -0.03 0.01 0.45 -0.75 4.34 4.02 2o0tA1 ALA 147 HB3 -0.00 0.02 0.11 -0.04 1.41 1.50 2o0tA1 ILE 148 H -0.01 0.42 -0.24 -0.55 8.25 7.86 2o0tA1 ILE 148 HA -0.04 0.00 0.42 -0.75 4.18 3.82 2o0tA1 ILE 148 HB -0.01 0.07 0.10 -0.04 1.89 2.01 2o0tA1 ILE 148 HG12 -0.02 -0.04 -0.02 -0.04 1.49 1.37 2o0tA1 ILE 148 HG13 -0.01 0.08 0.01 -0.04 1.21 1.26 2o0tA1 ILE 148 HG23 -0.02 -0.01 -0.20 -0.04 0.93 0.66 2o0tA1 ILE 148 HD13 -0.01 -0.06 -0.09 -0.04 0.88 0.68 2o0tA1 ALA 149 H -0.02 0.70 0.03 -0.55 8.40 8.57 2o0tA1 ALA 149 HA -0.03 -0.01 0.45 -0.75 4.34 3.99 2o0tA1 ALA 149 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 2o0tA1 GLY 150 H -0.24 0.56 -0.07 -0.55 8.43 8.14 2o0tA1 GLY 150 HA2 -0.63 0.07 0.51 -0.51 4.01 3.44 2o0tA1 GLY 150 HA3 -0.93 0.01 0.33 -0.51 4.01 2.91 2o0tA1 GLU 151 H -0.14 0.45 -0.17 -0.55 8.60 8.19 2o0tA1 GLU 151 HA -0.08 -0.02 0.43 -0.75 4.29 3.87 2o0tA1 GLU 151 HB2 -0.06 0.18 0.23 -0.04 2.09 2.40 2o0tA1 GLU 151 HB3 -0.04 -0.05 -0.04 -0.04 1.99 1.82 2o0tA1 GLU 151 HG2 -0.05 -0.04 0.07 -0.04 2.34 2.27 2o0tA1 GLU 151 HG3 -0.04 -0.02 0.03 -0.04 2.34 2.26 2o0tA1 ALA 152 H -0.06 0.38 -0.22 -0.55 8.40 7.95 2o0tA1 ALA 152 HA -0.03 0.04 0.50 -0.75 4.34 4.09 2o0tA1 ALA 152 HB3 -0.03 -0.01 0.07 -0.04 1.41 1.40 2o0tA1 GLY 153 H -0.07 0.31 -0.58 -0.55 8.43 7.55 2o0tA1 GLY 153 HA2 -0.02 0.02 0.30 -0.51 4.01 3.80 2o0tA1 GLY 153 HA3 -0.01 -0.01 0.48 -0.51 4.01 3.96 2o0tA1 ILE 154 H -0.01 0.42 -0.06 -0.55 8.25 8.05 2o0tA1 ILE 154 HA 0.01 0.16 0.83 -0.75 4.18 4.43 2o0tA1 ILE 154 HB -0.00 0.01 -0.03 -0.04 1.89 1.82 2o0tA1 ILE 154 HG12 -0.01 0.03 -0.11 -0.04 1.49 1.35 2o0tA1 ILE 154 HG13 -0.01 0.07 0.01 -0.04 1.21 1.23 2o0tA1 ILE 154 HG23 -0.01 0.04 -0.18 -0.04 0.93 0.74 2o0tA1 ILE 154 HD13 -0.01 -0.02 -0.25 -0.04 0.88 0.55 2o0tA1 VAL 155 H 0.01 0.19 0.08 -0.55 8.24 7.98 2o0tA1 VAL 155 HA 0.06 0.29 0.79 -0.75 4.13 4.51 2o0tA1 VAL 155 HB 0.01 -0.06 0.04 -0.04 2.12 2.08 2o0tA1 VAL 155 HG13 0.02 -0.02 -0.50 -0.04 0.97 0.43 2o0tA1 VAL 155 HG23 0.03 0.02 -0.10 -0.04 0.95 0.86 2o0tA1 GLN 156 H 0.03 0.61 0.17 -0.55 8.47 8.73 2o0tA1 GLN 156 HA -0.02 0.16 0.63 -0.75 4.36 4.38 2o0tA1 GLN 156 HB2 0.00 -0.01 -0.00 -0.04 2.15 2.09 2o0tA1 GLN 156 HB3 0.01 -0.07 0.09 -0.04 2.02 2.01 2o0tA1 GLN 156 HG2 -0.01 -0.15 -0.14 -0.04 2.40 2.06 2o0tA1 GLN 156 HG3 -0.01 0.06 -0.46 -0.04 2.39 1.94 2o0tA1 GLN 156 HE21 -0.08 0.36 -0.32 -0.04 6.97 6.89 2o0tA1 GLN 156 HE22 -0.05 0.29 -0.04 -0.04 7.69 7.85 2o0tA1 ASP 157 H -0.06 0.29 0.21 -0.55 8.40 8.30 2o0tA1 ASP 157 HA 0.03 0.20 0.79 -0.75 4.63 4.89 2o0tA1 ASP 157 HB2 -0.23 0.32 0.31 -0.04 2.71 3.07 2o0tA1 ASP 157 HB3 0.09 -0.07 0.07 -0.04 2.70 2.74 2o0tA1 VAL 158 H 0.05 0.76 0.45 -0.55 8.24 8.95 2o0tA1 VAL 158 HA 0.04 0.18 1.01 -0.75 4.13 4.60 2o0tA1 VAL 158 HB -0.01 0.02 0.16 -0.04 2.12 2.26 2o0tA1 VAL 158 HG13 0.00 0.01 -0.20 -0.04 0.97 0.75 2o0tA1 VAL 158 HG23 -0.01 -0.02 -0.18 -0.04 0.95 0.70 2o0tA1 LEU 159 H -0.01 0.40 0.27 -0.55 8.37 8.48 2o0tA1 LEU 159 HA 0.00 0.26 0.61 -0.75 4.35 4.47 2o0tA1 LEU 159 HB2 -0.03 -0.10 -0.11 -0.04 1.64 1.35 2o0tA1 LEU 159 HB3 0.03 0.01 -0.34 -0.04 1.64 1.29 2o0tA1 LEU 159 HG -0.01 0.02 -0.21 -0.04 1.64 1.40 2o0tA1 LEU 159 HD13 -0.08 0.00 -0.40 -0.04 0.93 0.41 2o0tA1 LEU 159 HD23 -0.02 0.01 -0.31 -0.04 0.89 0.53 2o0tA1 VAL 160 H -0.01 0.44 0.25 -0.55 8.24 8.37 2o0tA1 VAL 160 HA 0.00 0.21 1.03 -0.75 4.13 4.62 2o0tA1 VAL 160 HB -0.02 -0.01 0.08 -0.04 2.12 2.13 2o0tA1 VAL 160 HG13 -0.07 0.02 -0.11 -0.04 0.97 0.77 2o0tA1 VAL 160 HG23 -0.01 0.02 -0.13 -0.04 0.95 0.79 2o0tA1 ARG 161 H 0.05 0.52 0.15 -0.55 8.46 8.63 2o0tA1 ARG 161 HA 0.21 0.16 0.79 -0.75 4.34 4.74 2o0tA1 ARG 161 HB2 0.11 0.00 -0.03 -0.04 1.90 1.94 2o0tA1 ARG 161 HB3 0.11 -0.04 0.15 -0.04 1.80 1.98 2o0tA1 ARG 161 HG2 0.15 -0.05 -0.35 -0.04 1.67 1.38 2o0tA1 ARG 161 HG3 0.32 0.09 -0.08 -0.04 1.67 1.95 2o0tA1 ARG 161 HD2 0.10 0.01 -0.12 -0.04 3.22 3.17 2o0tA1 ARG 161 HD3 0.11 -0.09 -0.09 -0.04 3.22 3.11 2o0tA1 LEU 162 H 0.08 0.84 0.47 -0.55 8.37 9.20 2o0tA1 LEU 162 HA 0.04 0.14 0.81 -0.75 4.35 4.59 2o0tA1 LEU 162 HB2 -0.00 0.06 0.10 -0.04 1.64 1.76 2o0tA1 LEU 162 HB3 0.01 -0.06 -0.02 -0.04 1.64 1.53 2o0tA1 LEU 162 HG 0.02 0.14 0.02 -0.04 1.64 1.79 2o0tA1 LEU 162 HD13 -0.00 -0.00 -0.03 -0.04 0.93 0.86 2o0tA1 LEU 162 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.74 2o0tA1 THR 163 H 0.04 0.58 0.18 -0.55 8.28 8.52 2o0tA1 THR 163 HA 0.03 0.12 0.79 -0.75 4.39 4.58 2o0tA1 THR 163 HB 0.05 -0.03 -0.24 -0.04 4.32 4.07 2o0tA1 THR 163 HG23 0.04 -0.05 -0.04 -0.04 1.22 1.13 2o0tA1 VAL 164 H -0.01 0.19 0.10 -0.55 8.24 7.96 2o0tA1 VAL 164 HA -0.01 0.17 1.02 -0.75 4.13 4.56 2o0tA1 VAL 164 HB -0.02 0.06 0.15 -0.04 2.12 2.28 2o0tA1 VAL 164 HG13 -0.01 0.01 -0.24 -0.04 0.97 0.68 2o0tA1 VAL 164 HG23 -0.06 0.01 -0.04 -0.04 0.95 0.82 2o0tA1 GLY 165 H -0.01 0.02 -0.01 -0.55 8.43 7.88 2o0tA1 GLY 165 HA2 -0.00 -0.07 0.22 -0.51 4.01 3.65 2o0tA1 GLY 165 HA3 -0.01 0.31 0.33 -0.51 4.01 4.12 2o0tA1 VAL 166 H -0.05 0.03 -0.08 -0.55 8.24 7.59 2o0tA1 VAL 166 HA -0.00 0.35 1.05 -0.75 4.13 4.77 2o0tA1 VAL 166 HB -0.16 -0.09 0.01 -0.04 2.12 1.84 2o0tA1 VAL 166 HG13 -0.33 0.04 -0.16 -0.04 0.97 0.47 2o0tA1 VAL 166 HG23 -0.12 0.03 -0.25 -0.04 0.95 0.58 2o0tA1 GLU 167 H 0.02 0.59 0.29 -0.55 8.60 8.96 2o0tA1 GLU 167 HA -0.17 0.40 0.89 -0.75 4.29 4.66 2o0tA1 GLU 167 HB2 -0.01 -0.05 -0.02 -0.04 2.09 1.97 2o0tA1 GLU 167 HB3 0.02 -0.08 0.15 -0.04 1.99 2.04 2o0tA1 GLU 167 HG2 -0.09 0.03 -0.14 -0.04 2.34 2.09 2o0tA1 GLU 167 HG3 -0.05 0.04 0.05 -0.04 2.34 2.34 2o0tA1 ALA 168 H -0.40 0.75 0.28 -0.55 8.40 8.48 2o0tA1 ALA 168 HA -0.09 0.15 0.95 -0.75 4.34 4.60 2o0tA1 ALA 168 HB3 -0.34 -0.03 -0.07 -0.04 1.41 0.93 2o0tA1 HIS 169 H -0.06 0.54 0.27 -0.55 8.41 8.61 2o0tA1 HIS 169 HA -0.19 0.30 0.48 -0.75 4.63 4.47 2o0tA1 HIS 169 HB2 -0.10 -0.05 0.03 -0.04 3.26 3.09 2o0tA1 HIS 169 HB3 -0.16 0.01 0.14 -0.04 3.20 3.15 2o0tA1 HIS 169 HD2 -0.06 -0.02 -0.24 -0.04 6.97 6.61 2o0tA1 HIS 169 HE1 -0.09 -0.06 0.02 -0.04 7.75 7.57 2o0tA1 THR 170 H -0.33 0.49 0.22 -0.55 8.28 8.11 2o0tA1 THR 170 HA -1.12 0.19 0.58 -0.75 4.39 3.29 2o0tA1 THR 170 HB -0.25 0.02 0.19 -0.04 4.32 4.24 2o0tA1 THR 170 HG23 -0.36 0.01 0.12 -0.04 1.22 0.95 2o0tA1 HIS 171 H 0.06 0.14 0.24 -0.55 8.41 8.31 2o0tA1 HIS 171 HA 0.10 0.10 0.91 -0.75 4.63 4.99 2o0tA1 HIS 171 HB2 0.08 0.02 0.12 -0.04 3.26 3.44 2o0tA1 HIS 171 HB3 0.08 0.00 0.22 -0.04 3.20 3.46 2o0tA1 HIS 171 HD2 0.24 -0.01 -0.00 -0.04 6.97 7.16 2o0tA1 HIS 171 HE1 0.10 0.14 -0.04 -0.04 7.75 7.91 2o0tA1 GLU 172 H 0.03 0.68 0.13 -0.55 8.60 8.89 2o0tA1 GLU 172 HA 0.00 0.15 0.81 -0.75 4.29 4.50 2o0tA1 GLU 172 HB2 -0.05 0.03 0.12 -0.04 2.09 2.16 2o0tA1 GLU 172 HB3 -0.00 0.03 0.03 -0.04 1.99 2.01 2o0tA1 GLU 172 HG2 0.03 -0.04 0.08 -0.04 2.34 2.37 2o0tA1 GLU 172 HG3 0.02 -0.02 -0.05 -0.04 2.34 2.26 2o0tA1 PHE 173 H -0.31 0.29 0.21 -0.55 8.34 7.98 2o0tA1 PHE 173 HA -0.08 0.20 0.36 -0.75 4.62 4.35 2o0tA1 PHE 173 HB2 -0.12 0.03 -0.09 -0.04 3.15 2.93 2o0tA1 PHE 173 HB3 -0.12 -0.01 0.05 -0.04 3.06 2.93 2o0tA1 PHE 173 HD2 -0.05 -0.00 -0.41 -0.04 7.28 6.77 2o0tA1 PHE 173 HE2 -0.03 -0.01 -0.20 -0.04 7.38 7.11 2o0tA1 PHE 173 HZ -0.03 0.04 -0.11 -0.04 7.32 7.19 2o0tA1 ILE 174 H 0.13 0.58 0.31 -0.55 8.25 8.73 2o0tA1 ILE 174 HA -0.04 0.17 0.94 -0.75 4.18 4.50 2o0tA1 ILE 174 HB 0.04 -0.07 0.08 -0.04 1.89 1.91 2o0tA1 ILE 174 HG12 -0.00 0.04 -0.06 -0.04 1.49 1.42 2o0tA1 ILE 174 HG13 0.02 -0.08 -0.17 -0.04 1.21 0.94 2o0tA1 ILE 174 HG23 0.01 0.02 -0.10 -0.04 0.93 0.82 2o0tA1 ILE 174 HD13 0.04 -0.00 -0.03 -0.04 0.88 0.85 2o0tA1 SER 175 H 0.05 0.19 0.15 -0.55 8.46 8.30 2o0tA1 SER 175 HA 0.08 0.50 1.13 -0.75 4.49 5.45 2o0tA1 SER 175 HB2 0.17 -0.02 0.08 -0.04 3.95 4.14 2o0tA1 SER 175 HB3 0.12 -0.06 0.13 -0.04 3.93 4.08 2o0tA1 THR 176 H 0.02 0.56 0.21 -0.55 8.28 8.52 2o0tA1 THR 176 HA 0.00 0.22 0.96 -0.75 4.39 4.82 2o0tA1 THR 176 HB 0.02 -0.14 -0.07 -0.04 4.32 4.08 2o0tA1 THR 176 HG23 0.02 0.01 -0.13 -0.04 1.22 1.08 2o0tA1 ALA 177 H -0.03 0.16 0.12 -0.55 8.40 8.10 2o0tA1 ALA 177 HA -0.17 0.16 0.59 -0.75 4.34 4.16 2o0tA1 ALA 177 HB3 -0.16 0.02 0.08 -0.04 1.41 1.31 2o0tA1 HIS 178 H 0.01 0.12 -0.20 -0.55 8.41 7.79 2o0tA1 HIS 178 HA 0.01 0.11 0.71 -0.75 4.63 4.71 2o0tA1 HIS 178 HB2 0.01 -0.02 0.04 -0.04 3.26 3.24 2o0tA1 HIS 178 HB3 0.01 0.06 -0.06 -0.04 3.20 3.17 2o0tA1 HIS 178 HD2 0.01 -0.03 -0.10 -0.04 6.97 6.80 2o0tA1 HIS 178 HE1 0.01 0.01 -0.05 -0.04 7.75 7.68 2o0tA1 GLU 179 H 0.05 0.13 -0.00 -0.55 8.60 8.24 2o0tA1 GLU 179 HA 0.04 0.08 0.52 -0.75 4.29 4.18 2o0tA1 GLU 179 HB2 0.03 -0.10 0.06 -0.04 2.09 2.05 2o0tA1 GLU 179 HB3 0.05 0.06 -0.00 -0.04 1.99 2.05 2o0tA1 GLU 179 HG2 0.04 0.05 -0.09 -0.04 2.34 2.31 2o0tA1 GLU 179 HG3 0.02 0.02 -0.09 -0.04 2.34 2.25 2o0tA1 ASP 180 H 0.04 0.18 0.03 -0.55 8.40 8.10 2o0tA1 ASP 180 HA 0.03 0.14 0.57 -0.75 4.63 4.62 2o0tA1 ASP 180 HB2 0.04 0.06 -0.04 -0.04 2.71 2.73 2o0tA1 ASP 180 HB3 0.03 -0.02 0.20 -0.04 2.70 2.87 2o0tA1 GLN 181 H 0.03 0.42 -0.00 -0.55 8.47 8.37 2o0tA1 GLN 181 HA -0.02 0.12 0.40 -0.75 4.36 4.10 2o0tA1 GLN 181 HB2 0.02 -0.15 0.16 -0.04 2.15 2.14 2o0tA1 GLN 181 HB3 0.03 0.18 0.04 -0.04 2.02 2.23 2o0tA1 GLN 181 HG2 0.09 0.04 -0.13 -0.04 2.40 2.35 2o0tA1 GLN 181 HG3 0.06 -0.11 -0.38 -0.04 2.39 1.92 2o0tA1 GLN 181 HE21 0.15 0.49 -0.05 -0.04 6.97 7.52 2o0tA1 GLN 181 HE22 0.08 -0.05 -0.15 -0.04 7.69 7.52 2o0tA1 LYS 182 H -0.16 0.11 0.13 -0.55 8.42 7.95 2o0tA1 LYS 182 HA -0.11 0.15 0.34 -0.75 4.32 3.96 2o0tA1 LYS 182 HB2 -0.25 0.02 0.09 -0.04 1.87 1.69 2o0tA1 LYS 182 HB3 -0.22 0.01 0.09 -0.04 1.79 1.63 2o0tA1 LYS 182 HG2 -0.80 -0.04 0.08 -0.04 1.46 0.67 2o0tA1 LYS 182 HG3 -1.21 -0.04 -0.10 -0.04 1.46 0.07 2o0tA1 LYS 182 HD2 -0.28 0.01 -0.01 -0.04 1.69 1.37 2o0tA1 LYS 182 HD3 -0.26 0.04 0.02 -0.04 1.68 1.44 2o0tA1 LYS 182 HE2 -0.32 0.04 -0.00 -0.04 2.99 2.66 2o0tA1 LYS 182 HE3 -0.76 -0.08 -0.02 -0.04 2.99 2.09 2o0tA1 PHE 183 H 0.05 0.00 -0.17 -0.55 8.34 7.66 2o0tA1 PHE 183 HA 0.03 0.07 0.26 -0.75 4.62 4.22 2o0tA1 PHE 183 HB2 0.04 -0.00 0.00 -0.04 3.15 3.15 2o0tA1 PHE 183 HB3 0.06 0.03 -0.09 -0.04 3.06 3.02 2o0tA1 PHE 183 HD2 0.03 0.03 -0.04 -0.04 7.28 7.27 2o0tA1 PHE 183 HE2 0.00 -0.08 -0.02 -0.04 7.38 7.25 2o0tA1 PHE 183 HZ -0.02 0.02 -0.03 -0.04 7.32 7.25 2o0tA1 GLY 184 H 0.22 0.05 0.18 -0.55 8.43 8.34 2o0tA1 GLY 184 HA2 0.11 0.13 0.32 -0.51 4.01 4.06 2o0tA1 GLY 184 HA3 0.12 -0.03 -0.15 -0.51 4.01 3.45 2o0tA1 LEU 185 H 0.06 0.48 0.37 -0.55 8.37 8.73 2o0tA1 LEU 185 HA 0.04 0.22 0.98 -0.75 4.35 4.83 2o0tA1 LEU 185 HB2 0.02 0.01 -0.09 -0.04 1.64 1.54 2o0tA1 LEU 185 HB3 0.02 -0.14 -0.23 -0.04 1.64 1.25 2o0tA1 LEU 185 HG 0.04 0.03 -0.49 -0.04 1.64 1.18 2o0tA1 LEU 185 HD13 0.01 -0.00 -0.19 -0.04 0.93 0.71 2o0tA1 LEU 185 HD23 0.02 0.00 -0.00 -0.04 0.89 0.87 2o0tA1 SER 186 H 0.04 0.19 0.19 -0.55 8.46 8.33 2o0tA1 SER 186 HA 0.03 0.25 0.58 -0.75 4.49 4.60 2o0tA1 SER 186 HB2 0.05 0.15 0.16 -0.04 3.95 4.28 2o0tA1 SER 186 HB3 0.04 -0.03 0.24 -0.04 3.93 4.14 2o0tA1 VAL 187 H 0.02 0.48 0.39 -0.55 8.24 8.57 2o0tA1 VAL 187 HA 0.01 -0.00 0.58 -0.75 4.13 3.97 2o0tA1 VAL 187 HB 0.00 -0.00 0.22 -0.04 2.12 2.30 2o0tA1 VAL 187 HG13 0.00 0.05 -0.10 -0.04 0.97 0.88 2o0tA1 VAL 187 HG23 0.00 0.03 0.04 -0.04 0.95 0.98 2o0tA1 ALA 188 H 0.01 0.13 0.08 -0.55 8.40 8.07 2o0tA1 ALA 188 HA 0.01 0.14 0.38 -0.75 4.34 4.12 2o0tA1 ALA 188 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 2o0tA1 SER 189 H 0.04 -0.03 -0.35 -0.55 8.46 7.57 2o0tA1 SER 189 HA 0.05 0.19 0.49 -0.75 4.49 4.46 2o0tA1 SER 189 HB2 0.05 0.07 0.14 -0.04 3.95 4.16 2o0tA1 SER 189 HB3 0.07 -0.00 0.10 -0.04 3.93 4.06 2o0tA1 GLY 190 H 0.02 0.41 -0.36 -0.55 8.43 7.96 2o0tA1 GLY 190 HA2 0.02 0.06 0.35 -0.51 4.01 3.92 2o0tA1 GLY 190 HA3 0.02 0.20 0.69 -0.51 4.01 4.42 2o0tA1 ALA 191 H 0.03 0.13 -0.13 -0.55 8.40 7.88 2o0tA1 ALA 191 HA 0.02 0.12 0.43 -0.75 4.34 4.15 2o0tA1 ALA 191 HB3 0.02 -0.01 0.12 -0.04 1.41 1.51 2o0tA1 ALA 192 H 0.02 0.50 -0.21 -0.55 8.40 8.16 2o0tA1 ALA 192 HA 0.00 0.05 0.32 -0.75 4.34 3.96 2o0tA1 ALA 192 HB3 0.01 0.05 -0.16 -0.04 1.41 1.26 2o0tA1 MET 193 H 0.02 0.14 -0.31 -0.55 8.47 7.77 2o0tA1 MET 193 HA 0.01 0.10 0.50 -0.75 4.52 4.37 2o0tA1 MET 193 HB2 0.04 0.01 0.06 -0.04 2.15 2.22 2o0tA1 MET 193 HB3 0.04 0.11 0.07 -0.04 2.03 2.20 2o0tA1 MET 193 HG2 0.07 0.06 -0.03 -0.04 2.63 2.69 2o0tA1 MET 193 HG3 0.11 -0.01 -0.15 -0.04 2.56 2.47 2o0tA1 MET 193 HE3 0.08 0.03 -0.16 -0.04 2.10 2.01 2o0tA1 ALA 194 H 0.02 0.39 -0.26 -0.55 8.40 8.00 2o0tA1 ALA 194 HA 0.04 0.09 0.51 -0.75 4.34 4.22 2o0tA1 ALA 194 HB3 0.02 0.04 0.12 -0.04 1.41 1.55 2o0tA1 ALA 195 H -0.01 0.40 -0.22 -0.55 8.40 8.03 2o0tA1 ALA 195 HA -0.03 -0.01 0.39 -0.75 4.34 3.94 2o0tA1 ALA 195 HB3 -0.03 0.03 0.02 -0.04 1.41 1.39 2o0tA1 VAL 196 H -0.09 0.41 -0.20 -0.55 8.24 7.82 2o0tA1 VAL 196 HA -0.33 0.01 0.35 -0.75 4.13 3.40 2o0tA1 VAL 196 HB -0.14 0.07 0.15 -0.04 2.12 2.16 2o0tA1 VAL 196 HG13 -0.71 0.01 -0.11 -0.04 0.97 0.11 2o0tA1 VAL 196 HG23 -0.14 0.05 0.01 -0.04 0.95 0.83 2o0tA1 ARG 197 H -0.06 0.53 -0.20 -0.55 8.46 8.18 2o0tA1 ARG 197 HA -0.10 0.06 0.40 -0.75 4.34 3.94 2o0tA1 ARG 197 HB2 0.07 0.11 0.16 -0.04 1.90 2.20 2o0tA1 ARG 197 HB3 0.14 -0.04 -0.03 -0.04 1.80 1.83 2o0tA1 ARG 197 HG2 0.76 -0.01 0.03 -0.04 1.67 2.40 2o0tA1 ARG 197 HG3 0.22 0.21 0.08 -0.04 1.67 2.14 2o0tA1 ARG 197 HD2 0.13 -0.04 -0.00 -0.04 3.22 3.27 2o0tA1 ARG 197 HD3 0.23 0.01 -0.01 -0.04 3.22 3.41 2o0tA1 ARG 198 H -0.04 0.43 -0.21 -0.55 8.46 8.09 2o0tA1 ARG 198 HA 0.01 0.02 0.30 -0.75 4.34 3.91 2o0tA1 ARG 198 HB2 -0.01 0.10 0.17 -0.04 1.90 2.11 2o0tA1 ARG 198 HB3 -0.02 -0.01 -0.01 -0.04 1.80 1.73 2o0tA1 ARG 198 HG2 0.01 0.00 0.02 -0.04 1.67 1.66 2o0tA1 ARG 198 HG3 0.00 -0.09 -0.01 -0.04 1.67 1.54 2o0tA1 ARG 198 HD2 0.01 0.03 -0.09 -0.04 3.22 3.13 2o0tA1 ARG 198 HD3 0.02 0.03 -0.00 -0.04 3.22 3.22 2o0tA1 VAL 199 H -0.12 0.52 -0.16 -0.55 8.24 7.93 2o0tA1 VAL 199 HA -0.02 -0.05 0.31 -0.75 4.13 3.61 2o0tA1 VAL 199 HB -0.25 0.13 0.10 -0.04 2.12 2.06 2o0tA1 VAL 199 HG13 -0.03 -0.01 -0.24 -0.04 0.97 0.65 2o0tA1 VAL 199 HG23 -0.07 0.00 -0.03 -0.04 0.95 0.81 2o0tA1 PHE 200 H -0.21 0.51 -0.12 -0.55 8.34 7.96 2o0tA1 PHE 200 HA -0.12 0.06 0.57 -0.75 4.62 4.37 2o0tA1 PHE 200 HB2 -0.33 0.06 0.17 -0.04 3.15 3.01 2o0tA1 PHE 200 HB3 -0.22 -0.04 0.03 -0.04 3.06 2.79 2o0tA1 PHE 200 HD2 -1.10 -0.01 -0.03 -0.04 7.28 6.10 2o0tA1 PHE 200 HE2 -0.32 -0.04 -0.04 -0.04 7.38 6.94 2o0tA1 PHE 200 HZ -0.12 -0.05 -0.08 -0.04 7.32 7.03 2o0tA1 ALA 201 H 0.06 0.39 -0.24 -0.55 8.40 8.06 2o0tA1 ALA 201 HA 0.06 0.01 0.38 -0.75 4.34 4.04 2o0tA1 ALA 201 HB3 0.05 -0.03 0.10 -0.04 1.41 1.49 2o0tA1 THR 202 H 0.02 0.33 -0.41 -0.55 8.28 7.67 2o0tA1 THR 202 HA -0.05 0.33 1.51 -0.75 4.39 5.43 2o0tA1 THR 202 HB 0.00 0.00 0.03 -0.04 4.32 4.31 2o0tA1 THR 202 HG23 0.01 0.02 -0.06 -0.04 1.22 1.15 2o0tA1 ASP 203 H -0.30 0.01 0.23 -0.55 8.40 7.79 2o0tA1 ASP 203 HA -0.13 0.21 0.49 -0.75 4.63 4.45 2o0tA1 ASP 203 HB2 -0.95 -0.04 0.08 -0.04 2.71 1.76 2o0tA1 ASP 203 HB3 -0.24 0.03 0.06 -0.04 2.70 2.50 2o0tA1 HIS 204 H -0.26 -0.07 0.08 -0.55 8.41 7.62 2o0tA1 HIS 204 HA 0.00 0.27 0.57 -0.75 4.63 4.72 2o0tA1 HIS 204 HB2 0.00 -0.04 0.13 -0.04 3.26 3.32 2o0tA1 HIS 204 HB3 -0.00 0.18 0.02 -0.04 3.20 3.36 2o0tA1 HIS 204 HD2 0.00 0.13 -0.12 -0.04 6.97 6.93 2o0tA1 HIS 204 HE1 0.00 -0.02 0.02 -0.04 7.75 7.71 2o0tA1 LEU 205 H 0.01 0.21 -0.29 -0.55 8.37 7.75 2o0tA1 LEU 205 HA 0.04 0.23 0.91 -0.75 4.35 4.78 2o0tA1 LEU 205 HB2 0.03 -0.07 -0.01 -0.04 1.64 1.55 2o0tA1 LEU 205 HB3 0.02 0.01 -0.09 -0.04 1.64 1.54 2o0tA1 LEU 205 HG 0.01 0.04 -0.05 -0.04 1.64 1.60 2o0tA1 LEU 205 HD13 0.04 -0.03 -0.21 -0.04 0.93 0.69 2o0tA1 LEU 205 HD23 0.01 -0.04 -0.05 -0.04 0.89 0.78 2o0tA1 ARG 206 H 0.03 0.71 0.21 -0.55 8.46 8.86 2o0tA1 ARG 206 HA 0.06 0.19 0.66 -0.75 4.34 4.50 2o0tA1 ARG 206 HB2 0.03 0.08 -0.20 -0.04 1.90 1.77 2o0tA1 ARG 206 HB3 0.03 -0.04 -0.12 -0.04 1.80 1.63 2o0tA1 ARG 206 HG2 0.05 -0.01 -0.38 -0.04 1.67 1.30 2o0tA1 ARG 206 HG3 0.05 0.04 -0.04 -0.04 1.67 1.67 2o0tA1 ARG 206 HD2 0.02 -0.01 -0.07 -0.04 3.22 3.12 2o0tA1 ARG 206 HD3 0.02 0.01 -0.09 -0.04 3.22 3.13 2o0tA1 LEU 207 H 0.13 0.24 0.02 -0.55 8.37 8.22 2o0tA1 LEU 207 HA 0.02 0.11 0.67 -0.75 4.35 4.39 2o0tA1 LEU 207 HB2 -0.10 -0.03 0.02 -0.04 1.64 1.50 2o0tA1 LEU 207 HB3 0.14 0.07 0.14 -0.04 1.64 1.95 2o0tA1 LEU 207 HG -0.03 0.01 -0.13 -0.04 1.64 1.46 2o0tA1 LEU 207 HD13 -0.06 0.01 0.03 -0.04 0.93 0.87 2o0tA1 LEU 207 HD23 -0.41 -0.01 -0.01 -0.04 0.89 0.42 2o0tA1 VAL 208 H 0.06 0.63 0.44 -0.55 8.24 8.81 2o0tA1 VAL 208 HA 0.06 0.39 0.97 -0.75 4.13 4.79 2o0tA1 VAL 208 HB 0.09 0.00 0.21 -0.04 2.12 2.38 2o0tA1 VAL 208 HG13 0.08 0.03 -0.21 -0.04 0.97 0.82 2o0tA1 VAL 208 HG23 0.19 0.00 -0.10 -0.04 0.95 1.00 2o0tA1 GLY 209 H 0.02 0.18 0.28 -0.55 8.43 8.36 2o0tA1 GLY 209 HA2 0.01 0.11 0.33 -0.51 4.01 3.95 2o0tA1 GLY 209 HA3 0.00 0.08 0.55 -0.51 4.01 4.14 2o0tA1 LEU 210 H 0.01 0.65 0.38 -0.55 8.37 8.86 2o0tA1 LEU 210 HA 0.02 0.13 1.03 -0.75 4.35 4.77 2o0tA1 LEU 210 HB2 0.00 0.03 0.12 -0.04 1.64 1.75 2o0tA1 LEU 210 HB3 0.00 -0.02 0.08 -0.04 1.64 1.66 2o0tA1 LEU 210 HG -0.00 -0.02 -0.32 -0.04 1.64 1.25 2o0tA1 LEU 210 HD13 -0.00 0.01 -0.05 -0.04 0.93 0.85 2o0tA1 LEU 210 HD23 -0.03 0.01 0.02 -0.04 0.89 0.85 2o0tA1 HIS 211 H 0.10 0.63 0.30 -0.55 8.41 8.90 2o0tA1 HIS 211 HA -0.00 0.40 1.16 -0.75 4.63 5.43 2o0tA1 HIS 211 HB2 0.01 0.02 -0.23 -0.04 3.26 3.02 2o0tA1 HIS 211 HB3 0.02 -0.07 -0.16 -0.04 3.20 2.94 2o0tA1 HIS 211 HD2 0.05 0.01 -0.12 -0.04 6.97 6.86 2o0tA1 HIS 211 HE1 -0.11 -0.07 -0.21 -0.04 7.75 7.31 2o0tA1 SER 212 H -0.38 0.86 0.38 -0.55 8.46 8.77 2o0tA1 SER 212 HA -0.19 0.14 0.57 -0.75 4.49 4.26 2o0tA1 SER 212 HB2 -0.09 0.01 -0.06 -0.04 3.95 3.77 2o0tA1 SER 212 HB3 -0.12 0.03 -0.01 -0.04 3.93 3.79 2o0tA1 HIS 213 H -0.09 0.29 0.11 -0.55 8.41 8.17 2o0tA1 HIS 213 HA -0.17 0.22 0.63 -0.75 4.63 4.55 2o0tA1 HIS 213 HB2 -0.12 0.01 -0.01 -0.04 3.26 3.10 2o0tA1 HIS 213 HB3 -0.15 0.00 0.09 -0.04 3.20 3.10 2o0tA1 HIS 213 HD2 -0.11 0.01 -0.17 -0.04 6.97 6.66 2o0tA1 HIS 213 HE1 -0.05 -0.10 0.01 -0.04 7.75 7.56 2o0tA1 ILE 214 H -0.62 0.22 0.12 -0.55 8.25 7.42 2o0tA1 ILE 214 HA -0.25 0.31 1.08 -0.75 4.18 4.57 2o0tA1 ILE 214 HB -0.34 -0.04 -0.04 -0.04 1.89 1.42 2o0tA1 ILE 214 HG12 -0.52 0.13 -0.08 -0.04 1.49 0.98 2o0tA1 ILE 214 HG13 -0.70 0.05 -0.14 -0.04 1.21 0.38 2o0tA1 ILE 214 HG23 -0.21 -0.00 -0.24 -0.04 0.93 0.44 2o0tA1 ILE 214 HD13 -0.87 -0.01 -0.31 -0.04 0.88 -0.35 2o0tA1 GLY 215 H -0.82 0.14 0.12 -0.55 8.43 7.32 2o0tA1 GLY 215 HA2 -0.27 0.02 0.26 -0.51 4.01 3.52 2o0tA1 GLY 215 HA3 -0.55 0.39 0.85 -0.51 4.01 4.18 2o0tA1 SER 216 H -0.25 0.48 0.32 -0.55 8.46 8.47 2o0tA1 SER 216 HA -0.03 0.01 0.88 -0.75 4.49 4.59 2o0tA1 SER 216 HB2 -0.02 -0.01 0.10 -0.04 3.95 3.97 2o0tA1 SER 216 HB3 -0.01 0.02 -0.05 -0.04 3.93 3.84 2o0tA1 GLN 217 H 0.02 0.15 0.07 -0.55 8.47 8.16 2o0tA1 GLN 217 HA 0.01 -0.03 0.32 -0.75 4.36 3.91 2o0tA1 GLN 217 HB2 -0.12 0.12 -0.19 -0.04 2.15 1.92 2o0tA1 GLN 217 HB3 -0.33 -0.01 0.29 -0.04 2.02 1.92 2o0tA1 GLN 217 HG2 0.05 -0.06 -0.01 -0.04 2.40 2.34 2o0tA1 GLN 217 HG3 0.00 0.05 0.03 -0.04 2.39 2.43 2o0tA1 GLN 217 HE21 0.40 0.43 0.17 -0.04 6.97 7.93 2o0tA1 GLN 217 HE22 0.28 -0.03 0.11 -0.04 7.69 8.01 2o0tA1 ILE 218 H -0.03 0.65 -0.04 -0.55 8.25 8.28 2o0tA1 ILE 218 HA -0.21 0.06 0.53 -0.75 4.18 3.80 2o0tA1 ILE 218 HB 0.08 0.04 -0.05 -0.04 1.89 1.92 2o0tA1 ILE 218 HG12 -0.31 -0.04 -0.38 -0.04 1.49 0.72 2o0tA1 ILE 218 HG13 -0.21 -0.04 -0.47 -0.04 1.21 0.45 2o0tA1 ILE 218 HG23 -0.03 -0.02 -0.19 -0.04 0.93 0.65 2o0tA1 ILE 218 HD13 -0.47 -0.03 -0.24 -0.04 0.88 0.11 2o0tA1 PHE 219 H -0.11 0.65 0.33 -0.55 8.34 8.66 2o0tA1 PHE 219 HA -0.04 0.13 0.76 -0.75 4.62 4.72 2o0tA1 PHE 219 HB2 -0.82 0.04 -0.19 -0.04 3.15 2.14 2o0tA1 PHE 219 HB3 -0.34 0.08 -0.03 -0.04 3.06 2.73 2o0tA1 PHE 219 HD2 -0.23 0.05 -0.28 -0.04 7.28 6.77 2o0tA1 PHE 219 HE2 0.03 -0.07 -0.04 -0.04 7.38 7.26 2o0tA1 PHE 219 HZ 0.05 0.05 0.07 -0.04 7.32 7.45 2o0tA1 ASP 220 H 0.09 0.14 0.12 -0.55 8.40 8.20 2o0tA1 ASP 220 HA 0.17 0.28 0.96 -0.75 4.63 5.29 2o0tA1 ASP 220 HB2 0.16 -0.05 -0.03 -0.04 2.71 2.75 2o0tA1 ASP 220 HB3 0.17 -0.12 0.10 -0.04 2.70 2.81 2o0tA1 VAL 221 H 0.13 0.21 0.13 -0.55 8.24 8.16 2o0tA1 VAL 221 HA 0.28 0.17 0.45 -0.75 4.13 4.27 2o0tA1 VAL 221 HB 0.08 0.05 0.04 -0.04 2.12 2.25 2o0tA1 VAL 221 HG13 0.07 0.01 -0.11 -0.04 0.97 0.89 2o0tA1 VAL 221 HG23 0.04 0.01 -0.06 -0.04 0.95 0.90 2o0tA1 ASP 222 H 0.13 0.11 -0.20 -0.55 8.40 7.90 2o0tA1 ASP 222 HA 0.05 0.11 0.17 -0.75 4.63 4.20 2o0tA1 ASP 222 HB2 0.33 0.02 -0.02 -0.04 2.71 3.00 2o0tA1 ASP 222 HB3 0.36 0.07 -0.02 -0.04 2.70 3.06 2o0tA1 GLY 223 H -0.09 0.16 -0.26 -0.55 8.43 7.69 2o0tA1 GLY 223 HA2 -1.59 0.08 0.36 -0.51 4.01 2.35 2o0tA1 GLY 223 HA3 -0.55 0.08 0.15 -0.51 4.01 3.19 2o0tA1 PHE 224 H -0.12 0.17 -0.31 -0.55 8.34 7.53 2o0tA1 PHE 224 HA -0.15 0.02 0.32 -0.75 4.62 4.05 2o0tA1 PHE 224 HB2 -0.06 0.18 0.09 -0.04 3.15 3.31 2o0tA1 PHE 224 HB3 -0.05 0.03 -0.04 -0.04 3.06 2.95 2o0tA1 PHE 224 HD2 -0.07 0.01 0.00 -0.04 7.28 7.18 2o0tA1 PHE 224 HE2 -0.07 0.16 -0.10 -0.04 7.38 7.33 2o0tA1 PHE 224 HZ -0.08 0.05 -0.18 -0.04 7.32 7.07 2o0tA1 GLU 225 H -0.03 0.30 -0.45 -0.55 8.60 7.88 2o0tA1 GLU 225 HA 0.03 0.08 0.30 -0.75 4.29 3.96 2o0tA1 GLU 225 HB2 0.03 0.01 -0.03 -0.04 2.09 2.07 2o0tA1 GLU 225 HB3 -0.01 0.07 0.06 -0.04 1.99 2.06 2o0tA1 GLU 225 HG2 0.01 0.00 -0.25 -0.04 2.34 2.06 2o0tA1 GLU 225 HG3 0.03 0.00 -0.01 -0.04 2.34 2.32 2o0tA1 LEU 226 H -0.22 0.45 -0.05 -0.55 8.37 8.01 2o0tA1 LEU 226 HA -0.06 0.07 0.54 -0.75 4.35 4.16 2o0tA1 LEU 226 HB2 -0.24 0.03 0.10 -0.04 1.64 1.48 2o0tA1 LEU 226 HB3 -0.41 0.08 0.10 -0.04 1.64 1.37 2o0tA1 LEU 226 HG -0.07 0.01 -0.16 -0.04 1.64 1.37 2o0tA1 LEU 226 HD13 -0.04 -0.00 0.03 -0.04 0.93 0.88 2o0tA1 LEU 226 HD23 0.12 -0.01 -0.05 -0.04 0.89 0.91 2o0tA1 ALA 227 H -0.18 0.57 -0.18 -0.55 8.40 8.06 2o0tA1 ALA 227 HA -0.07 -0.01 0.32 -0.75 4.34 3.83 2o0tA1 ALA 227 HB3 -0.11 0.02 0.01 -0.04 1.41 1.28 2o0tA1 ALA 228 H 0.01 0.69 -0.15 -0.55 8.40 8.40 2o0tA1 ALA 228 HA 0.01 -0.02 0.30 -0.75 4.34 3.87 2o0tA1 ALA 228 HB3 0.03 0.03 0.04 -0.04 1.41 1.47 2o0tA1 HIS 229 H 0.10 0.44 -0.39 -0.55 8.41 8.01 2o0tA1 HIS 229 HA -0.01 0.04 0.37 -0.75 4.63 4.28 2o0tA1 HIS 229 HB2 -0.01 0.04 0.12 -0.04 3.26 3.37 2o0tA1 HIS 229 HB3 -0.02 0.13 0.21 -0.04 3.20 3.48 2o0tA1 HIS 229 HD2 -0.01 -0.02 -0.19 -0.04 6.97 6.71 2o0tA1 HIS 229 HE1 0.00 0.02 -0.03 -0.04 7.75 7.70 2o0tA1 ARG 230 H 0.08 0.51 -0.16 -0.55 8.46 8.33 2o0tA1 ARG 230 HA 0.01 0.02 0.39 -0.75 4.34 4.00 2o0tA1 ARG 230 HB2 0.02 0.19 0.22 -0.04 1.90 2.28 2o0tA1 ARG 230 HB3 0.00 -0.11 0.08 -0.04 1.80 1.72 2o0tA1 ARG 230 HG2 0.02 -0.03 0.08 -0.04 1.67 1.69 2o0tA1 ARG 230 HG3 0.06 -0.04 0.06 -0.04 1.67 1.71 2o0tA1 ARG 230 HD2 0.07 -0.04 -0.00 -0.04 3.22 3.20 2o0tA1 ARG 230 HD3 0.07 0.10 0.02 -0.04 3.22 3.37 2o0tA1 VAL 231 H -0.01 0.77 -0.01 -0.55 8.24 8.44 2o0tA1 VAL 231 HA -0.02 -0.06 0.39 -0.75 4.13 3.68 2o0tA1 VAL 231 HB -0.02 0.11 0.06 -0.04 2.12 2.23 2o0tA1 VAL 231 HG13 -0.01 -0.00 -0.20 -0.04 0.97 0.71 2o0tA1 VAL 231 HG23 -0.03 0.01 -0.09 -0.04 0.95 0.80 2o0tA1 ILE 232 H -0.04 0.58 -0.22 -0.55 8.25 8.02 2o0tA1 ILE 232 HA -0.02 0.00 0.43 -0.75 4.18 3.84 2o0tA1 ILE 232 HB -0.06 0.13 0.04 -0.04 1.89 1.96 2o0tA1 ILE 232 HG12 -0.01 0.03 -0.04 -0.04 1.49 1.43 2o0tA1 ILE 232 HG13 -0.02 -0.14 -0.06 -0.04 1.21 0.95 2o0tA1 ILE 232 HG23 -0.03 -0.00 -0.19 -0.04 0.93 0.66 2o0tA1 ILE 232 HD13 -0.00 0.02 -0.05 -0.04 0.88 0.80 2o0tA1 GLY 233 H -0.13 0.50 -0.21 -0.55 8.43 8.05 2o0tA1 GLY 233 HA2 -0.10 0.05 0.52 -0.51 4.01 3.97 2o0tA1 GLY 233 HA3 -0.11 0.05 0.30 -0.51 4.01 3.74 2o0tA1 LEU 234 H -0.03 0.40 -0.21 -0.55 8.37 7.98 2o0tA1 LEU 234 HA 0.01 -0.00 0.55 -0.75 4.35 4.15 2o0tA1 LEU 234 HB2 -0.01 0.01 0.15 -0.04 1.64 1.76 2o0tA1 LEU 234 HB3 -0.00 0.18 0.14 -0.04 1.64 1.91 2o0tA1 LEU 234 HG 0.00 -0.11 0.01 -0.04 1.64 1.50 2o0tA1 LEU 234 HD13 -0.01 0.00 -0.11 -0.04 0.93 0.77 2o0tA1 LEU 234 HD23 0.02 -0.03 -0.05 -0.04 0.89 0.79 2o0tA1 LEU 235 H -0.01 0.45 -0.03 -0.55 8.37 8.23 2o0tA1 LEU 235 HA 0.03 -0.05 0.38 -0.75 4.35 3.95 2o0tA1 LEU 235 HB2 -0.00 0.00 0.20 -0.04 1.64 1.80 2o0tA1 LEU 235 HB3 0.01 0.09 -0.07 -0.04 1.64 1.63 2o0tA1 LEU 235 HG 0.01 -0.07 -0.00 -0.04 1.64 1.54 2o0tA1 LEU 235 HD13 0.01 0.03 -0.06 -0.04 0.93 0.87 2o0tA1 LEU 235 HD23 0.04 0.00 0.01 -0.04 0.89 0.90 2o0tA1 ARG 236 H -0.01 0.71 -0.16 -0.55 8.46 8.46 2o0tA1 ARG 236 HA 0.02 0.04 0.43 -0.75 4.34 4.07 2o0tA1 ARG 236 HB2 -0.01 0.04 0.11 -0.04 1.90 1.99 2o0tA1 ARG 236 HB3 -0.02 0.13 0.19 -0.04 1.80 2.06 2o0tA1 ARG 236 HG2 0.00 -0.01 -0.38 -0.04 1.67 1.24 2o0tA1 ARG 236 HG3 0.00 -0.03 -0.09 -0.04 1.67 1.51 2o0tA1 ARG 236 HD2 -0.00 -0.07 -0.03 -0.04 3.22 3.08 2o0tA1 ARG 236 HD3 -0.01 0.04 0.03 -0.04 3.22 3.23 2o0tA1 ASP 237 H 0.02 0.42 -0.22 -0.55 8.40 8.08 2o0tA1 ASP 237 HA 0.03 0.01 0.52 -0.75 4.63 4.44 2o0tA1 ASP 237 HB2 0.04 0.13 0.25 -0.04 2.71 3.09 2o0tA1 ASP 237 HB3 0.04 -0.11 0.03 -0.04 2.70 2.62 2o0tA1 VAL 238 H 0.08 0.68 -0.01 -0.55 8.24 8.44 2o0tA1 VAL 238 HA 0.32 -0.02 0.40 -0.75 4.13 4.08 2o0tA1 VAL 238 HB 0.13 0.15 0.19 -0.04 2.12 2.54 2o0tA1 VAL 238 HG13 0.25 -0.02 -0.14 -0.04 0.97 1.02 2o0tA1 VAL 238 HG23 0.04 0.04 -0.04 -0.04 0.95 0.95 2o0tA1 VAL 239 H 0.12 0.67 0.02 -0.55 8.24 8.50 2o0tA1 VAL 239 HA 0.17 -0.04 0.06 -0.75 4.13 3.57 2o0tA1 VAL 239 HB 0.07 -0.10 -0.09 -0.04 2.12 1.95 2o0tA1 VAL 239 HG13 0.08 0.07 -0.02 -0.04 0.97 1.06 2o0tA1 VAL 239 HG23 0.04 0.04 -0.18 -0.04 0.95 0.81 2o0tA1 GLY 240 H 0.07 0.34 -0.62 -0.55 8.43 7.68 2o0tA1 GLY 240 HA2 0.02 0.01 0.53 -0.51 4.01 4.06 2o0tA1 GLY 240 HA3 0.02 0.10 0.30 -0.51 4.01 3.92 2o0tA1 GLU 241 H 0.05 0.50 -0.06 -0.55 8.60 8.54 2o0tA1 GLU 241 HA -0.16 0.04 0.44 -0.75 4.29 3.85 2o0tA1 GLU 241 HB2 -0.09 0.07 0.15 -0.04 2.09 2.17 2o0tA1 GLU 241 HB3 -0.39 0.02 0.12 -0.04 1.99 1.70 2o0tA1 GLU 241 HG2 -0.57 -0.00 0.04 -0.04 2.34 1.77 2o0tA1 GLU 241 HG3 -0.20 -0.04 0.05 -0.04 2.34 2.10 2o0tA1 PHE 242 H 0.17 0.43 0.00 -0.55 8.34 8.40 2o0tA1 PHE 242 HA 0.01 0.16 0.81 -0.75 4.62 4.85 2o0tA1 PHE 242 HB2 0.11 0.01 -0.07 -0.04 3.15 3.16 2o0tA1 PHE 242 HB3 -0.10 -0.06 0.08 -0.04 3.06 2.94 2o0tA1 PHE 242 HD2 0.12 0.10 0.02 -0.04 7.28 7.47 2o0tA1 PHE 242 HE2 0.12 -0.03 -0.04 -0.04 7.38 7.39 2o0tA1 PHE 242 HZ 0.11 -0.07 -0.03 -0.04 7.32 7.29 2o0tA1 GLY 243 H 0.09 0.29 -0.24 -0.55 8.43 8.02 2o0tA1 GLY 243 HA2 0.03 0.20 0.39 -0.51 4.01 4.12 2o0tA1 GLY 243 HA3 0.03 0.05 0.47 -0.51 4.01 4.05 2o0tA1 PRO 244 HA 0.03 -0.07 0.61 -0.51 4.44 4.49 2o0tA1 PRO 244 HB2 0.01 0.01 0.22 -0.04 2.28 2.48 2o0tA1 PRO 244 HB3 0.02 0.06 0.10 -0.04 2.02 2.16 2o0tA1 PRO 244 HG2 0.02 0.06 0.08 -0.04 2.03 2.16 2o0tA1 PRO 244 HG3 0.03 0.05 0.03 -0.04 2.03 2.10 2o0tA1 PRO 244 HD2 0.02 0.07 0.18 -0.04 3.68 3.90 2o0tA1 PRO 244 HD3 0.03 0.31 0.19 -0.04 3.65 4.14 2o0tA1 GLU 245 H -0.01 -0.08 0.25 -0.55 8.60 8.21 2o0tA1 GLU 245 HA -0.02 0.10 0.51 -0.75 4.29 4.13 2o0tA1 GLU 245 HB2 -0.03 0.03 -0.06 -0.04 2.09 1.98 2o0tA1 GLU 245 HB3 -0.01 0.04 0.11 -0.04 1.99 2.08 2o0tA1 GLU 245 HG2 -0.00 -0.01 -0.54 -0.04 2.34 1.75 2o0tA1 GLU 245 HG3 -0.01 0.06 -0.06 -0.04 2.34 2.28 2o0tA1 LYS 246 H -0.07 0.45 0.17 -0.55 8.42 8.41 2o0tA1 LYS 246 HA -0.22 0.14 0.69 -0.75 4.32 4.18 2o0tA1 LYS 246 HB2 -0.20 0.06 0.18 -0.04 1.87 1.87 2o0tA1 LYS 246 HB3 -0.39 0.03 0.03 -0.04 1.79 1.42 2o0tA1 LYS 246 HG2 -1.89 -0.04 0.06 -0.04 1.46 -0.45 2o0tA1 LYS 246 HG3 -0.53 0.02 0.16 -0.04 1.46 1.07 2o0tA1 LYS 246 HD2 -0.16 0.01 0.07 -0.04 1.69 1.56 2o0tA1 LYS 246 HD3 -0.44 -0.04 0.03 -0.04 1.68 1.19 2o0tA1 LYS 246 HE2 -0.30 0.06 0.11 -0.04 2.99 2.82 2o0tA1 LYS 246 HE3 -0.15 -0.03 0.06 -0.04 2.99 2.83 2o0tA1 THR 247 H -0.04 -0.20 -0.04 -0.55 8.28 7.45 2o0tA1 THR 247 HA 0.10 0.24 0.66 -0.75 4.39 4.63 2o0tA1 THR 247 HB 0.11 0.04 -0.00 -0.04 4.32 4.43 2o0tA1 THR 247 HG23 0.19 0.02 -0.24 -0.04 1.22 1.14 2o0tA1 ALA 248 H -0.01 0.02 -0.22 -0.55 8.40 7.65 2o0tA1 ALA 248 HA 0.02 0.07 0.24 -0.75 4.34 3.92 2o0tA1 ALA 248 HB3 0.00 0.03 -0.01 -0.04 1.41 1.39 2o0tA1 GLN 249 H 0.02 0.07 -0.66 -0.55 8.47 7.36 2o0tA1 GLN 249 HA 0.03 0.10 0.33 -0.75 4.36 4.07 2o0tA1 GLN 249 HB2 0.04 -0.03 0.08 -0.04 2.15 2.20 2o0tA1 GLN 249 HB3 0.02 -0.05 -0.03 -0.04 2.02 1.93 2o0tA1 GLN 249 HG2 0.07 0.27 -0.20 -0.04 2.40 2.50 2o0tA1 GLN 249 HG3 0.05 -0.08 -0.09 -0.04 2.39 2.22 2o0tA1 GLN 249 HE21 0.07 0.18 0.14 -0.04 6.97 7.31 2o0tA1 GLN 249 HE22 0.15 -0.10 0.05 -0.04 7.69 7.75 2o0tA1 ILE 250 H 0.06 0.64 -0.26 -0.55 8.25 8.15 2o0tA1 ILE 250 HA 0.05 -0.02 0.42 -0.75 4.18 3.88 2o0tA1 ILE 250 HB 0.07 0.05 0.14 -0.04 1.89 2.11 2o0tA1 ILE 250 HG12 0.13 0.20 -0.10 -0.04 1.49 1.68 2o0tA1 ILE 250 HG13 0.16 0.04 0.12 -0.04 1.21 1.49 2o0tA1 ILE 250 HG23 0.03 -0.05 -0.16 -0.04 0.93 0.71 2o0tA1 ILE 250 HD13 0.15 -0.04 -0.04 -0.04 0.88 0.91 2o0tA1 ALA 251 H 0.04 0.51 0.16 -0.55 8.40 8.55 2o0tA1 ALA 251 HA 0.02 0.16 0.17 -0.75 4.34 3.94 2o0tA1 ALA 251 HB3 0.03 0.01 0.06 -0.04 1.41 1.47 2o0tA1 THR 252 H 0.02 0.22 -0.09 -0.55 8.28 7.87 2o0tA1 THR 252 HA -0.00 0.26 1.01 -0.75 4.39 4.90 2o0tA1 THR 252 HB -0.02 0.10 0.12 -0.04 4.32 4.48 2o0tA1 THR 252 HG23 -0.05 -0.03 -0.31 -0.04 1.22 0.79 2o0tA1 VAL 253 H -0.01 0.91 0.29 -0.55 8.24 8.89 2o0tA1 VAL 253 HA -0.01 0.11 0.98 -0.75 4.13 4.46 2o0tA1 VAL 253 HB -0.01 0.08 0.11 -0.04 2.12 2.27 2o0tA1 VAL 253 HG13 -0.01 -0.04 -0.17 -0.04 0.97 0.71 2o0tA1 VAL 253 HG23 -0.00 -0.00 -0.11 -0.04 0.95 0.79 2o0tA1 ASP 254 H -0.01 0.75 0.29 -0.55 8.40 8.89 2o0tA1 ASP 254 HA -0.07 0.27 0.98 -0.75 4.63 5.05 2o0tA1 ASP 254 HB2 -0.02 0.06 -0.08 -0.04 2.71 2.63 2o0tA1 ASP 254 HB3 0.12 -0.03 0.16 -0.04 2.70 2.91 2o0tA1 LEU 255 H -0.07 0.67 0.34 -0.55 8.37 8.76 2o0tA1 LEU 255 HA -0.06 0.06 0.71 -0.75 4.35 4.31 2o0tA1 LEU 255 HB2 -0.05 0.10 0.12 -0.04 1.64 1.77 2o0tA1 LEU 255 HB3 0.21 -0.10 0.16 -0.04 1.64 1.87 2o0tA1 LEU 255 HG -0.02 0.08 -0.16 -0.04 1.64 1.51 2o0tA1 LEU 255 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.88 2o0tA1 LEU 255 HD23 0.02 -0.01 -0.15 -0.04 0.89 0.70 2o0tA1 GLY 256 H -0.05 0.01 -0.20 -0.55 8.43 7.65 2o0tA1 GLY 256 HA2 0.11 -0.02 0.28 -0.51 4.01 3.88 2o0tA1 GLY 256 HA3 0.08 0.02 0.56 -0.51 4.01 4.16 2o0tA1 GLY 257 H 0.59 0.05 0.21 -0.55 8.43 8.72 2o0tA1 GLY 257 HA2 0.08 0.08 0.57 -0.51 4.01 4.24 2o0tA1 GLY 257 HA3 0.17 0.10 0.41 -0.51 4.01 4.17 2o0tA1 GLY 258 H 0.14 0.03 0.25 -0.55 8.43 8.31 2o0tA1 GLY 258 HA2 0.07 -0.06 0.47 -0.51 4.01 3.98 2o0tA1 GLY 258 HA3 -0.04 0.29 0.48 -0.51 4.01 4.23 2o0tA1 LEU 259 H 0.11 -0.02 -0.10 -0.55 8.37 7.81 2o0tA1 LEU 259 HA 0.16 0.19 0.49 -0.75 4.35 4.44 2o0tA1 LEU 259 HB2 0.09 -0.14 0.05 -0.04 1.64 1.59 2o0tA1 LEU 259 HB3 0.11 0.16 0.05 -0.04 1.64 1.92 2o0tA1 LEU 259 HG 0.04 -0.15 -0.02 -0.04 1.64 1.47 2o0tA1 LEU 259 HD13 0.05 0.03 -0.04 -0.04 0.93 0.93 2o0tA1 LEU 259 HD23 0.05 0.03 -0.14 -0.04 0.89 0.78 2o0tA1 GLY 260 H 0.20 0.34 0.22 -0.55 8.43 8.64 2o0tA1 GLY 260 HA2 0.19 -0.06 0.48 -0.51 4.01 4.12 2o0tA1 GLY 260 HA3 0.43 0.08 0.12 -0.51 4.01 4.13 2o0tA1 ILE 261 H 0.23 0.11 0.18 -0.55 8.25 8.22 2o0tA1 ILE 261 HA 0.02 0.24 0.71 -0.75 4.18 4.39 2o0tA1 ILE 261 HB -0.11 0.11 0.05 -0.04 1.89 1.91 2o0tA1 ILE 261 HG12 -0.02 -0.14 -0.05 -0.04 1.49 1.24 2o0tA1 ILE 261 HG13 -0.35 -0.01 -0.41 -0.04 1.21 0.40 2o0tA1 ILE 261 HG23 0.01 0.03 -0.26 -0.04 0.93 0.67 2o0tA1 ILE 261 HD13 -0.40 0.04 -0.09 -0.04 0.88 0.40 2o0tA1 SER 262 H -0.08 0.31 0.08 -0.55 8.46 8.22 2o0tA1 SER 262 HA 0.05 0.01 0.83 -0.75 4.49 4.62 2o0tA1 SER 262 HB2 -0.04 0.19 -0.17 -0.04 3.95 3.88 2o0tA1 SER 262 HB3 0.00 0.11 -0.16 -0.04 3.93 3.84 2o0tA1 TYR 263 H 0.23 0.12 0.16 -0.55 8.29 8.25 2o0tA1 TYR 263 HA -0.05 0.21 0.89 -0.75 4.56 4.85 2o0tA1 TYR 263 HB2 -0.05 -0.09 0.19 -0.04 3.06 3.07 2o0tA1 TYR 263 HB3 -0.15 0.16 0.17 -0.04 2.98 3.12 2o0tA1 TYR 263 HD2 -0.14 0.01 0.08 -0.04 7.15 7.06 2o0tA1 TYR 263 HE2 0.03 0.04 0.05 -0.04 6.85 6.93 2o0tA1 LEU 264 H 0.15 0.06 0.12 -0.55 8.37 8.15 2o0tA1 LEU 264 HA 0.12 0.24 0.76 -0.75 4.35 4.72 2o0tA1 LEU 264 HB2 0.11 -0.09 0.05 -0.04 1.64 1.67 2o0tA1 LEU 264 HB3 0.11 0.01 0.05 -0.04 1.64 1.77 2o0tA1 LEU 264 HG 0.09 0.01 -0.17 -0.04 1.64 1.53 2o0tA1 LEU 264 HD13 0.08 0.00 -0.03 -0.04 0.93 0.94 2o0tA1 LEU 264 HD23 0.11 0.02 -0.31 -0.04 0.89 0.67 2o0tA1 PRO 265 HA 0.10 0.06 0.35 -0.51 4.44 4.45 2o0tA1 PRO 265 HB2 0.10 0.04 0.04 -0.04 2.28 2.41 2o0tA1 PRO 265 HB3 0.15 0.01 0.09 -0.04 2.02 2.23 2o0tA1 PRO 265 HG2 0.16 0.09 0.09 -0.04 2.03 2.33 2o0tA1 PRO 265 HG3 0.22 0.02 0.10 -0.04 2.03 2.32 2o0tA1 PRO 265 HD2 0.13 0.10 0.20 -0.04 3.68 4.06 2o0tA1 PRO 265 HD3 0.16 0.20 0.20 -0.04 3.65 4.17 2o0tA1 SER 266 H 0.08 0.04 -0.26 -0.55 8.46 7.78 2o0tA1 SER 266 HA 0.05 0.12 0.35 -0.75 4.49 4.26 2o0tA1 SER 266 HB2 0.07 0.01 0.05 -0.04 3.95 4.03 2o0tA1 SER 266 HB3 0.06 -0.00 0.04 -0.04 3.93 3.99 2o0tA1 ASP 267 H 0.08 0.38 -0.41 -0.55 8.40 7.90 2o0tA1 ASP 267 HA 0.13 -0.05 0.43 -0.75 4.63 4.39 2o0tA1 ASP 267 HB2 0.06 0.15 0.20 -0.04 2.71 3.08 2o0tA1 ASP 267 HB3 0.04 0.08 0.05 -0.04 2.70 2.83 2o0tA1 ASP 268 H -0.41 0.00 0.06 -0.55 8.40 7.50 2o0tA1 ASP 268 HA -0.19 0.29 0.95 -0.75 4.63 4.94 2o0tA1 ASP 268 HB2 -0.04 -0.01 0.08 -0.04 2.71 2.69 2o0tA1 ASP 268 HB3 -0.03 0.13 -0.22 -0.04 2.70 2.54 2o0tA1 PRO 269 HA -0.41 0.05 0.48 -0.51 4.44 4.05 2o0tA1 PRO 269 HB2 -0.06 0.17 -0.11 -0.04 2.28 2.24 2o0tA1 PRO 269 HB3 -0.10 -0.11 -0.18 -0.04 2.02 1.59 2o0tA1 PRO 269 HG2 -0.14 0.06 -0.10 -0.04 2.03 1.80 2o0tA1 PRO 269 HG3 -0.12 -0.13 -0.34 -0.04 2.03 1.40 2o0tA1 PRO 269 HD2 -0.30 0.26 -0.39 -0.04 3.68 3.20 2o0tA1 PRO 269 HD3 -0.86 0.01 -0.29 -0.04 3.65 2.48 2o0tA1 PRO 270 HA -0.02 0.16 0.48 -0.51 4.44 4.55 2o0tA1 PRO 270 HB2 0.02 -0.01 0.02 -0.04 2.28 2.26 2o0tA1 PRO 270 HB3 0.03 0.01 0.12 -0.04 2.02 2.14 2o0tA1 PRO 270 HG2 0.06 -0.09 0.01 -0.04 2.03 1.96 2o0tA1 PRO 270 HG3 0.08 0.20 0.17 -0.04 2.03 2.44 2o0tA1 PRO 270 HD2 0.06 0.02 0.17 -0.04 3.68 3.88 2o0tA1 PRO 270 HD3 0.06 0.16 0.36 -0.04 3.65 4.19 2o0tA1 PRO 271 HA -0.01 0.14 0.63 -0.51 4.44 4.69 2o0tA1 PRO 271 HB2 -0.01 -0.17 0.06 -0.04 2.28 2.11 2o0tA1 PRO 271 HB3 -0.01 0.08 0.14 -0.04 2.02 2.19 2o0tA1 PRO 271 HG2 -0.01 0.03 0.10 -0.04 2.03 2.12 2o0tA1 PRO 271 HG3 -0.01 0.12 0.10 -0.04 2.03 2.20 2o0tA1 PRO 271 HD2 -0.00 0.03 0.22 -0.04 3.68 3.89 2o0tA1 PRO 271 HD3 -0.01 0.22 0.20 -0.04 3.65 4.02 2o0tA1 ILE 272 H 0.01 0.21 0.17 -0.55 8.25 8.08 2o0tA1 ILE 272 HA 0.02 0.08 0.29 -0.75 4.18 3.82 2o0tA1 ILE 272 HB 0.05 0.08 0.11 -0.04 1.89 2.09 2o0tA1 ILE 272 HG12 0.19 0.03 -0.01 -0.04 1.49 1.67 2o0tA1 ILE 272 HG13 0.15 0.04 -0.07 -0.04 1.21 1.28 2o0tA1 ILE 272 HG23 0.03 0.02 -0.08 -0.04 0.93 0.86 2o0tA1 ILE 272 HD13 0.19 -0.02 0.03 -0.04 0.88 1.04 2o0tA1 ALA 273 H -0.03 0.08 -0.22 -0.55 8.40 7.69 2o0tA1 ALA 273 HA -0.12 0.14 0.39 -0.75 4.34 3.99 2o0tA1 ALA 273 HB3 -0.04 0.02 0.04 -0.04 1.41 1.39 2o0tA1 GLU 274 H -0.04 0.17 -0.31 -0.55 8.60 7.87 2o0tA1 GLU 274 HA -0.05 0.08 0.46 -0.75 4.29 4.03 2o0tA1 GLU 274 HB2 -0.02 -0.03 0.08 -0.04 2.09 2.08 2o0tA1 GLU 274 HB3 -0.02 0.17 0.13 -0.04 1.99 2.23 2o0tA1 GLU 274 HG2 -0.01 -0.02 -0.16 -0.04 2.34 2.11 2o0tA1 GLU 274 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.31 2o0tA1 LEU 275 H -0.03 0.46 -0.10 -0.55 8.37 8.15 2o0tA1 LEU 275 HA -0.02 -0.01 0.40 -0.75 4.35 3.96 2o0tA1 LEU 275 HB2 0.02 0.06 -0.01 -0.04 1.64 1.67 2o0tA1 LEU 275 HB3 -0.00 0.07 0.04 -0.04 1.64 1.71 2o0tA1 LEU 275 HG 0.01 -0.10 -0.08 -0.04 1.64 1.42 2o0tA1 LEU 275 HD13 0.11 0.02 -0.17 -0.04 0.93 0.84 2o0tA1 LEU 275 HD23 -0.05 0.00 -0.26 -0.04 0.89 0.55 2o0tA1 ALA 276 H -0.20 0.70 -0.12 -0.55 8.40 8.23 2o0tA1 ALA 276 HA -0.45 -0.03 0.33 -0.75 4.34 3.44 2o0tA1 ALA 276 HB3 -1.00 0.04 -0.01 -0.04 1.41 0.41 2o0tA1 ALA 277 H -0.17 0.42 -0.25 -0.55 8.40 7.85 2o0tA1 ALA 277 HA -0.13 0.08 0.46 -0.75 4.34 4.00 2o0tA1 ALA 277 HB3 -0.08 0.02 0.12 -0.04 1.41 1.43 2o0tA1 LYS 278 H -0.07 0.46 -0.15 -0.55 8.42 8.11 2o0tA1 LYS 278 HA -0.03 0.01 0.50 -0.75 4.32 4.05 2o0tA1 LYS 278 HB2 -0.03 0.19 0.21 -0.04 1.87 2.20 2o0tA1 LYS 278 HB3 -0.00 -0.11 0.03 -0.04 1.79 1.66 2o0tA1 LYS 278 HG2 -0.01 -0.05 0.05 -0.04 1.46 1.42 2o0tA1 LYS 278 HG3 -0.02 0.23 0.11 -0.04 1.46 1.73 2o0tA1 LYS 278 HD2 0.01 0.01 -0.05 -0.04 1.69 1.61 2o0tA1 LYS 278 HD3 0.03 -0.11 0.01 -0.04 1.68 1.57 2o0tA1 LYS 278 HE2 0.02 -0.03 0.00 -0.04 2.99 2.94 2o0tA1 LYS 278 HE3 0.00 0.04 -0.00 -0.04 2.99 2.99 2o0tA1 LEU 279 H -0.09 0.60 -0.13 -0.55 8.37 8.21 2o0tA1 LEU 279 HA -0.04 -0.07 0.36 -0.75 4.35 3.85 2o0tA1 LEU 279 HB2 -0.10 0.16 0.17 -0.04 1.64 1.83 2o0tA1 LEU 279 HB3 -0.02 0.06 -0.05 -0.04 1.64 1.60 2o0tA1 LEU 279 HG -0.18 -0.03 -0.01 -0.04 1.64 1.37 2o0tA1 LEU 279 HD13 -0.33 -0.01 -0.06 -0.04 0.93 0.49 2o0tA1 LEU 279 HD23 -0.23 -0.00 -0.10 -0.04 0.89 0.52 2o0tA1 GLY 280 H -0.08 0.56 -0.17 -0.55 8.43 8.19 2o0tA1 GLY 280 HA2 -0.02 0.04 0.43 -0.51 4.01 3.95 2o0tA1 GLY 280 HA3 -0.05 0.10 0.32 -0.51 4.01 3.86 2o0tA1 THR 281 H -0.03 0.51 -0.14 -0.55 8.28 8.07 2o0tA1 THR 281 HA -0.01 0.02 0.53 -0.75 4.39 4.18 2o0tA1 THR 281 HB -0.01 0.09 0.18 -0.04 4.32 4.54 2o0tA1 THR 281 HG23 -0.00 -0.03 -0.03 -0.04 1.22 1.12 2o0tA1 ILE 282 H -0.01 0.64 -0.04 -0.55 8.25 8.29 2o0tA1 ILE 282 HA 0.02 -0.02 0.46 -0.75 4.18 3.88 2o0tA1 ILE 282 HB 0.00 0.15 0.17 -0.04 1.89 2.17 2o0tA1 ILE 282 HG12 0.02 -0.07 -0.01 -0.04 1.49 1.40 2o0tA1 ILE 282 HG13 0.01 0.08 0.04 -0.04 1.21 1.30 2o0tA1 ILE 282 HG23 0.03 -0.02 -0.16 -0.04 0.93 0.74 2o0tA1 ILE 282 HD13 0.03 -0.04 -0.17 -0.04 0.88 0.65 2o0tA1 VAL 283 H 0.00 0.65 -0.10 -0.55 8.24 8.24 2o0tA1 VAL 283 HA 0.01 -0.03 0.30 -0.75 4.13 3.65 2o0tA1 VAL 283 HB 0.00 0.13 0.15 -0.04 2.12 2.37 2o0tA1 VAL 283 HG13 0.01 0.01 -0.15 -0.04 0.97 0.80 2o0tA1 VAL 283 HG23 0.00 -0.02 0.01 -0.04 0.95 0.90 2o0tA1 SER 284 H 0.00 0.45 -0.21 -0.55 8.46 8.16 2o0tA1 SER 284 HA 0.00 0.05 0.53 -0.75 4.49 4.32 2o0tA1 SER 284 HB2 0.00 -0.07 0.02 -0.04 3.95 3.87 2o0tA1 SER 284 HB3 0.00 0.02 0.12 -0.04 3.93 4.03 2o0tA1 ASP 285 H 0.01 0.64 -0.05 -0.55 8.40 8.46 2o0tA1 ASP 285 HA 0.01 -0.01 0.43 -0.75 4.63 4.31 2o0tA1 ASP 285 HB2 0.02 0.13 0.22 -0.04 2.71 3.04 2o0tA1 ASP 285 HB3 0.02 -0.07 -0.02 -0.04 2.70 2.59 2o0tA1 GLU 286 H 0.02 0.85 -0.04 -0.55 8.60 8.89 2o0tA1 GLU 286 HA 0.04 -0.02 0.34 -0.75 4.29 3.89 2o0tA1 GLU 286 HB2 0.01 0.12 0.03 -0.04 2.09 2.21 2o0tA1 GLU 286 HB3 -0.01 -0.02 -0.10 -0.04 1.99 1.82 2o0tA1 GLU 286 HG2 0.05 0.07 -0.05 -0.04 2.34 2.37 2o0tA1 GLU 286 HG3 0.06 -0.07 -0.28 -0.04 2.34 2.01 2o0tA1 SER 287 H 0.00 0.44 -0.33 -0.55 8.46 8.04 2o0tA1 SER 287 HA -0.01 0.02 0.38 -0.75 4.49 4.13 2o0tA1 SER 287 HB2 0.00 0.07 -0.30 -0.04 3.95 3.68 2o0tA1 SER 287 HB3 0.00 -0.05 0.01 -0.04 3.93 3.85 2o0tA1 THR 288 H 0.01 0.56 -0.08 -0.55 8.28 8.22 2o0tA1 THR 288 HA 0.01 0.11 0.49 -0.75 4.39 4.24 2o0tA1 THR 288 HB 0.01 -0.10 -0.00 -0.04 4.32 4.19 2o0tA1 THR 288 HG23 0.01 0.02 0.06 -0.04 1.22 1.27 2o0tA1 ALA 289 H 0.01 0.52 -0.26 -0.55 8.40 8.13 2o0tA1 ALA 289 HA 0.01 -0.03 0.35 -0.75 4.34 3.92 2o0tA1 ALA 289 HB3 0.03 0.03 0.08 -0.04 1.41 1.51 2o0tA1 VAL 290 H -0.00 0.28 -0.66 -0.55 8.24 7.30 2o0tA1 VAL 290 HA -0.00 0.14 0.86 -0.75 4.13 4.37 2o0tA1 VAL 290 HB -0.01 -0.05 0.16 -0.04 2.12 2.17 2o0tA1 VAL 290 HG13 -0.04 -0.02 -0.12 -0.04 0.97 0.75 2o0tA1 VAL 290 HG23 -0.02 0.07 -0.03 -0.04 0.95 0.92 2o0tA1 GLY 291 H 0.00 0.48 -0.26 -0.55 8.43 8.11 2o0tA1 GLY 291 HA2 0.01 0.00 0.31 -0.51 4.01 3.82 2o0tA1 GLY 291 HA3 0.01 -0.04 0.27 -0.51 4.01 3.74 2o0tA1 LEU 292 H 0.00 0.69 -0.05 -0.55 8.37 8.48 2o0tA1 LEU 292 HA 0.01 0.15 0.87 -0.75 4.35 4.63 2o0tA1 LEU 292 HB2 0.00 0.02 0.01 -0.04 1.64 1.63 2o0tA1 LEU 292 HB3 0.01 0.14 -0.11 -0.04 1.64 1.65 2o0tA1 LEU 292 HG 0.02 0.00 -0.02 -0.04 1.64 1.60 2o0tA1 LEU 292 HD13 0.01 -0.01 -0.20 -0.04 0.93 0.69 2o0tA1 LEU 292 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.72 2o0tA1 PRO 293 HA 0.01 0.02 0.61 -0.51 4.44 4.57 2o0tA1 PRO 293 HB2 0.01 0.10 -0.09 -0.04 2.28 2.26 2o0tA1 PRO 293 HB3 0.01 -0.02 0.06 -0.04 2.02 2.03 2o0tA1 PRO 293 HG2 0.02 0.07 -0.00 -0.04 2.03 2.07 2o0tA1 PRO 293 HG3 0.01 0.01 0.03 -0.04 2.03 2.04 2o0tA1 PRO 293 HD2 0.02 0.08 0.19 -0.04 3.68 3.92 2o0tA1 PRO 293 HD3 0.01 0.15 0.11 -0.04 3.65 3.88 2o0tA1 THR 294 H 0.01 0.04 0.09 -0.55 8.28 7.87 2o0tA1 THR 294 HA 0.01 0.11 0.30 -0.75 4.39 4.05 2o0tA1 THR 294 HB 0.01 0.08 -0.02 -0.04 4.32 4.34 2o0tA1 THR 294 HG23 0.01 -0.01 0.11 -0.04 1.22 1.28 2o0tA1 PRO 295 HA 0.01 0.16 0.54 -0.51 4.44 4.64 2o0tA1 PRO 295 HB2 0.01 -0.04 -0.15 -0.04 2.28 2.05 2o0tA1 PRO 295 HB3 0.01 0.05 -0.21 -0.04 2.02 1.83 2o0tA1 PRO 295 HG2 0.00 -0.09 -0.03 -0.04 2.03 1.87 2o0tA1 PRO 295 HG3 0.01 0.10 -0.01 -0.04 2.03 2.09 2o0tA1 PRO 295 HD2 0.01 0.00 0.08 -0.04 3.68 3.73 2o0tA1 PRO 295 HD3 0.01 0.18 0.18 -0.04 3.65 3.98 2o0tA1 LYS 296 H 0.01 0.80 0.43 -0.55 8.42 9.10 2o0tA1 LYS 296 HA 0.02 0.03 0.60 -0.75 4.32 4.21 2o0tA1 LYS 296 HB2 0.01 0.14 0.17 -0.04 1.87 2.16 2o0tA1 LYS 296 HB3 0.01 -0.03 -0.14 -0.04 1.79 1.58 2o0tA1 LYS 296 HG2 0.02 0.02 0.06 -0.04 1.46 1.52 2o0tA1 LYS 296 HG3 0.03 -0.02 -0.01 -0.04 1.46 1.41 2o0tA1 LYS 296 HD2 0.04 -0.02 -0.06 -0.04 1.69 1.61 2o0tA1 LYS 296 HD3 0.03 0.03 0.07 -0.04 1.68 1.77 2o0tA1 LYS 296 HE2 0.03 0.01 0.01 -0.04 2.99 2.99 2o0tA1 LYS 296 HE3 0.03 -0.04 -0.02 -0.04 2.99 2.93 2o0tA1 LEU 297 H 0.03 0.17 0.21 -0.55 8.37 8.24 2o0tA1 LEU 297 HA -0.01 0.28 0.97 -0.75 4.35 4.84 2o0tA1 LEU 297 HB2 0.04 0.03 0.11 -0.04 1.64 1.77 2o0tA1 LEU 297 HB3 0.11 0.01 0.15 -0.04 1.64 1.87 2o0tA1 LEU 297 HG 0.02 -0.02 -0.02 -0.04 1.64 1.59 2o0tA1 LEU 297 HD13 0.20 -0.03 -0.12 -0.04 0.93 0.94 2o0tA1 LEU 297 HD23 -0.04 0.02 -0.00 -0.04 0.89 0.84 2o0tA1 VAL 298 H -0.07 0.53 0.38 -0.55 8.24 8.52 2o0tA1 VAL 298 HA -0.17 0.40 0.97 -0.75 4.13 4.58 2o0tA1 VAL 298 HB -0.17 -0.13 -0.04 -0.04 2.12 1.74 2o0tA1 VAL 298 HG13 -0.70 -0.02 -0.22 -0.04 0.97 -0.01 2o0tA1 VAL 298 HG23 -0.08 0.01 -0.25 -0.04 0.95 0.60 2o0tA1 VAL 299 H -0.33 0.74 0.36 -0.55 8.24 8.46 2o0tA1 VAL 299 HA -0.20 0.09 0.80 -0.75 4.13 4.08 2o0tA1 VAL 299 HB -0.80 0.06 -0.16 -0.04 2.12 1.19 2o0tA1 VAL 299 HG13 -0.74 -0.01 -0.06 -0.04 0.97 0.13 2o0tA1 VAL 299 HG23 -0.31 0.01 0.01 -0.04 0.95 0.62 2o0tA1 GLU 300 H -0.06 0.60 -0.07 -0.55 8.60 8.51 2o0tA1 GLU 300 HA 0.00 0.44 0.91 -0.75 4.29 4.90 2o0tA1 GLU 300 HB2 0.03 -0.22 -0.13 -0.04 2.09 1.73 2o0tA1 GLU 300 HB3 -0.01 -0.00 0.01 -0.04 1.99 1.95 2o0tA1 GLU 300 HG2 0.08 0.13 -0.21 -0.04 2.34 2.30 2o0tA1 GLU 300 HG3 -0.03 -0.04 -0.42 -0.04 2.34 1.81 2o0tA1 PRO 301 HA 0.06 -0.18 0.53 -0.51 4.44 4.34 2o0tA1 PRO 301 HB2 0.06 -0.07 -0.10 -0.04 2.28 2.13 2o0tA1 PRO 301 HB3 0.02 0.01 0.04 -0.04 2.02 2.05 2o0tA1 PRO 301 HG2 0.07 0.06 -0.04 -0.04 2.03 2.08 2o0tA1 PRO 301 HG3 -0.02 0.11 -0.06 -0.04 2.03 2.01 2o0tA1 PRO 301 HD2 0.01 0.26 -0.10 -0.04 3.68 3.81 2o0tA1 PRO 301 HD3 -0.12 0.09 -0.28 -0.04 3.65 3.30 2o0tA1 GLY 302 H 0.08 0.00 0.34 -0.55 8.43 8.31 2o0tA1 GLY 302 HA2 -0.05 0.30 0.94 -0.51 4.01 4.69 2o0tA1 GLY 302 HA3 -0.05 0.15 0.53 -0.51 4.01 4.14 2o0tA1 ARG 303 H 0.20 0.12 0.24 -0.55 8.46 8.47 2o0tA1 ARG 303 HA 0.14 0.06 0.37 -0.75 4.34 4.16 2o0tA1 ARG 303 HB2 0.31 -0.03 0.21 -0.04 1.90 2.35 2o0tA1 ARG 303 HB3 0.15 0.13 0.08 -0.04 1.80 2.12 2o0tA1 ARG 303 HG2 0.10 0.03 -0.07 -0.04 1.67 1.70 2o0tA1 ARG 303 HG3 0.29 0.04 0.06 -0.04 1.67 2.02 2o0tA1 ARG 303 HD2 0.17 0.01 0.05 -0.04 3.22 3.41 2o0tA1 ARG 303 HD3 0.33 0.07 0.02 -0.04 3.22 3.60 2o0tA1 ALA 304 H 0.09 -0.03 -0.33 -0.55 8.40 7.59 2o0tA1 ALA 304 HA 0.03 0.15 0.26 -0.75 4.34 4.02 2o0tA1 ALA 304 HB3 0.06 0.03 -0.09 -0.04 1.41 1.37 2o0tA1 ILE 305 H 0.05 0.27 -0.48 -0.55 8.25 7.54 2o0tA1 ILE 305 HA -0.20 0.18 0.78 -0.75 4.18 4.18 2o0tA1 ILE 305 HB -0.05 0.08 0.06 -0.04 1.89 1.93 2o0tA1 ILE 305 HG12 0.03 -0.19 -0.26 -0.04 1.49 1.03 2o0tA1 ILE 305 HG13 0.08 0.08 -0.08 -0.04 1.21 1.24 2o0tA1 ILE 305 HG23 -1.03 0.00 -0.16 -0.04 0.93 -0.30 2o0tA1 ILE 305 HD13 -0.08 0.01 -0.22 -0.04 0.88 0.55 2o0tA1 ALA 306 H 0.06 0.43 0.04 -0.55 8.40 8.39 2o0tA1 ALA 306 HA 0.09 0.07 0.28 -0.75 4.34 4.03 2o0tA1 ALA 306 HB3 0.30 0.03 -0.11 -0.04 1.41 1.59 2o0tA1 GLY 307 H 0.05 0.53 -0.06 -0.55 8.43 8.41 2o0tA1 GLY 307 HA2 0.08 -0.20 0.18 -0.51 4.01 3.56 2o0tA1 GLY 307 HA3 0.02 0.14 0.32 -0.51 4.01 3.98 2o0tA1 PRO 308 HA -0.09 0.12 0.38 -0.51 4.44 4.34 2o0tA1 PRO 308 HB2 -0.02 -0.03 -0.12 -0.04 2.28 2.08 2o0tA1 PRO 308 HB3 -0.06 0.22 0.02 -0.04 2.02 2.16 2o0tA1 PRO 308 HG2 -0.04 0.09 0.01 -0.04 2.03 2.06 2o0tA1 PRO 308 HG3 -0.09 -0.01 0.04 -0.04 2.03 1.93 2o0tA1 PRO 308 HD2 -0.02 0.18 -0.24 -0.04 3.68 3.55 2o0tA1 PRO 308 HD3 -0.03 0.25 0.14 -0.04 3.65 3.97 2o0tA1 GLY 309 H 0.05 0.23 -0.36 -0.55 8.43 7.81 2o0tA1 GLY 309 HA2 0.07 -0.02 0.57 -0.51 4.01 4.11 2o0tA1 GLY 309 HA3 0.12 0.01 0.31 -0.51 4.01 3.94 2o0tA1 THR 310 H 0.05 0.33 -0.22 -0.55 8.28 7.90 2o0tA1 THR 310 HA 0.07 0.35 1.33 -0.75 4.39 5.39 2o0tA1 THR 310 HB 0.07 0.03 -0.12 -0.04 4.32 4.25 2o0tA1 THR 310 HG23 0.05 0.00 -0.07 -0.04 1.22 1.16 2o0tA1 ILE 311 H 0.04 0.50 0.37 -0.55 8.25 8.61 2o0tA1 ILE 311 HA -0.06 0.17 0.99 -0.75 4.18 4.52 2o0tA1 ILE 311 HB 0.06 0.04 0.04 -0.04 1.89 1.99 2o0tA1 ILE 311 HG12 0.16 -0.00 -0.02 -0.04 1.49 1.58 2o0tA1 ILE 311 HG13 0.06 0.04 0.19 -0.04 1.21 1.46 2o0tA1 ILE 311 HG23 0.07 -0.02 -0.09 -0.04 0.93 0.85 2o0tA1 ILE 311 HD13 0.07 -0.01 -0.20 -0.04 0.88 0.70 2o0tA1 THR 312 H -0.15 0.61 0.35 -0.55 8.28 8.55 2o0tA1 THR 312 HA -0.46 0.33 1.05 -0.75 4.39 4.55 2o0tA1 THR 312 HB -0.45 -0.06 0.11 -0.04 4.32 3.89 2o0tA1 THR 312 HG23 -1.06 -0.01 -0.21 -0.04 1.22 -0.10 2o0tA1 LEU 313 H -0.33 0.68 0.33 -0.55 8.37 8.50 2o0tA1 LEU 313 HA -0.06 0.22 0.94 -0.75 4.35 4.69 2o0tA1 LEU 313 HB2 -0.02 -0.04 -0.02 -0.04 1.64 1.52 2o0tA1 LEU 313 HB3 -0.07 0.04 0.17 -0.04 1.64 1.73 2o0tA1 LEU 313 HG 0.02 0.01 -0.24 -0.04 1.64 1.39 2o0tA1 LEU 313 HD13 0.05 0.01 -0.11 -0.04 0.93 0.84 2o0tA1 LEU 313 HD23 0.04 0.01 -0.10 -0.04 0.89 0.80 2o0tA1 TYR 314 H 0.11 0.80 0.44 -0.55 8.29 9.09 2o0tA1 TYR 314 HA -0.01 0.14 1.04 -0.75 4.56 4.98 2o0tA1 TYR 314 HB2 0.00 0.06 -0.01 -0.04 3.06 3.07 2o0tA1 TYR 314 HB3 -0.00 -0.07 -0.02 -0.04 2.98 2.85 2o0tA1 TYR 314 HD2 -0.02 0.03 -0.15 -0.04 7.15 6.97 2o0tA1 TYR 314 HE2 -0.07 -0.02 -0.13 -0.04 6.85 6.59 2o0tA1 GLU 315 H 0.15 0.13 0.17 -0.55 8.60 8.50 2o0tA1 GLU 315 HA 0.07 0.28 0.94 -0.75 4.29 4.83 2o0tA1 GLU 315 HB2 0.06 -0.01 0.02 -0.04 2.09 2.12 2o0tA1 GLU 315 HB3 0.05 -0.03 0.07 -0.04 1.99 2.04 2o0tA1 GLU 315 HG2 0.03 0.12 -0.21 -0.04 2.34 2.24 2o0tA1 GLU 315 HG3 0.04 0.08 -0.04 -0.04 2.34 2.38 2o0tA1 VAL 316 H 0.05 0.76 0.21 -0.55 8.24 8.70 2o0tA1 VAL 316 HA 0.01 0.14 0.70 -0.75 4.13 4.22 2o0tA1 VAL 316 HB 0.02 0.04 0.18 -0.04 2.12 2.32 2o0tA1 VAL 316 HG13 0.01 -0.01 -0.41 -0.04 0.97 0.53 2o0tA1 VAL 316 HG23 0.03 -0.01 -0.15 -0.04 0.95 0.78 2o0tA1 GLY 317 H -0.00 0.68 0.38 -0.55 8.43 8.94 2o0tA1 GLY 317 HA2 0.01 0.09 0.75 -0.51 4.01 4.35 2o0tA1 GLY 317 HA3 -0.00 0.02 0.23 -0.51 4.01 3.75 2o0tA1 THR 318 H 0.00 0.32 0.24 -0.55 8.28 8.29 2o0tA1 THR 318 HA 0.00 0.20 0.83 -0.75 4.39 4.67 2o0tA1 THR 318 HB 0.01 -0.07 -0.03 -0.04 4.32 4.18 2o0tA1 THR 318 HG23 0.00 0.01 -0.16 -0.04 1.22 1.03 2o0tA1 VAL 319 H 0.01 0.28 0.12 -0.55 8.24 8.10 2o0tA1 VAL 319 HA 0.03 0.33 0.96 -0.75 4.13 4.69 2o0tA1 VAL 319 HB 0.01 -0.01 0.07 -0.04 2.12 2.16 2o0tA1 VAL 319 HG13 0.02 0.03 -0.23 -0.04 0.97 0.75 2o0tA1 VAL 319 HG23 0.01 0.02 -0.43 -0.04 0.95 0.51 2o0tA1 LYS 320 H 0.07 0.76 0.27 -0.55 8.42 8.96 2o0tA1 LYS 320 HA 0.02 0.14 0.95 -0.75 4.32 4.68 2o0tA1 LYS 320 HB2 0.00 -0.02 -0.10 -0.04 1.87 1.71 2o0tA1 LYS 320 HB3 0.02 -0.02 0.08 -0.04 1.79 1.83 2o0tA1 LYS 320 HG2 -0.02 0.08 -0.36 -0.04 1.46 1.11 2o0tA1 LYS 320 HG3 -0.02 0.01 0.01 -0.04 1.46 1.42 2o0tA1 LYS 320 HD2 -0.13 -0.03 -0.09 -0.04 1.69 1.40 2o0tA1 LYS 320 HD3 -0.07 0.01 -0.06 -0.04 1.68 1.51 2o0tA1 LYS 320 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.89 2o0tA1 LYS 320 HE3 -0.04 -0.01 -0.07 -0.04 2.99 2.83 2o0tA1 ASP 321 H 0.02 0.17 0.11 -0.55 8.40 8.15 2o0tA1 ASP 321 HA 0.07 0.13 0.75 -0.75 4.63 4.82 2o0tA1 ASP 321 HB2 -0.01 0.01 0.12 -0.04 2.71 2.79 2o0tA1 ASP 321 HB3 0.02 -0.02 0.13 -0.04 2.70 2.79 2o0tA1 VAL 322 H 0.15 0.72 0.34 -0.55 8.24 8.90 2o0tA1 VAL 322 HA 0.02 0.11 0.90 -0.75 4.13 4.40 2o0tA1 VAL 322 HB 0.11 0.03 0.14 -0.04 2.12 2.36 2o0tA1 VAL 322 HG13 -0.11 0.02 -0.09 -0.04 0.97 0.75 2o0tA1 VAL 322 HG23 -0.31 0.01 -0.16 -0.04 0.95 0.45 2o0tA1 ASP 323 H 0.03 0.13 0.14 -0.55 8.40 8.15 2o0tA1 ASP 323 HA -0.23 0.15 0.65 -0.75 4.63 4.45 2o0tA1 ASP 323 HB2 -0.10 0.10 0.04 -0.04 2.71 2.70 2o0tA1 ASP 323 HB3 -0.04 0.01 0.11 -0.04 2.70 2.74 2o0tA1 VAL 324 H -0.15 0.52 0.26 -0.55 8.24 8.32 2o0tA1 VAL 324 HA -0.02 0.20 0.85 -0.75 4.13 4.41 2o0tA1 VAL 324 HB -0.00 -0.02 0.03 -0.04 2.12 2.09 2o0tA1 VAL 324 HG13 0.05 0.04 -0.25 -0.04 0.97 0.77 2o0tA1 VAL 324 HG23 -0.03 -0.01 -0.36 -0.04 0.95 0.50 2o0tA1 SER 325 H -0.12 0.40 0.25 -0.55 8.46 8.44 2o0tA1 SER 325 HA -0.04 0.18 0.52 -0.75 4.49 4.40 2o0tA1 SER 325 HB2 -0.03 -0.00 0.20 -0.04 3.95 4.07 2o0tA1 SER 325 HB3 -0.03 0.18 -0.09 -0.04 3.93 3.94 2o0tA1 ALA 326 H -0.03 0.17 0.15 -0.55 8.40 8.14 2o0tA1 ALA 326 HA -0.05 0.15 0.52 -0.75 4.34 4.21 2o0tA1 ALA 326 HB3 -0.02 0.01 0.10 -0.04 1.41 1.47 2o0tA1 THR 327 H -0.05 -0.14 -0.23 -0.55 8.28 7.31 2o0tA1 THR 327 HA -0.03 0.41 1.24 -0.75 4.39 5.26 2o0tA1 THR 327 HB 0.03 0.03 0.09 -0.04 4.32 4.42 2o0tA1 THR 327 HG23 0.01 -0.00 -0.13 -0.04 1.22 1.05 2o0tA1 ALA 328 H -0.09 -0.15 0.00 -0.55 8.40 7.62 2o0tA1 ALA 328 HA 0.02 0.28 0.95 -0.75 4.34 4.84 2o0tA1 ALA 328 HB3 -0.02 0.02 0.03 -0.04 1.41 1.40 2o0tA1 HIS 329 H 0.08 0.31 0.24 -0.55 8.41 8.50 2o0tA1 HIS 329 HA 0.01 0.22 0.93 -0.75 4.63 5.03 2o0tA1 HIS 329 HB2 -0.01 -0.01 -0.05 -0.04 3.26 3.16 2o0tA1 HIS 329 HB3 0.01 0.02 -0.10 -0.04 3.20 3.08 2o0tA1 HIS 329 HD2 0.01 0.04 -0.16 -0.04 6.97 6.81 2o0tA1 HIS 329 HE1 0.00 -0.01 -0.12 -0.04 7.75 7.58 2o0tA1 ARG 330 H 0.13 0.71 0.32 -0.55 8.46 9.07 2o0tA1 ARG 330 HA -0.06 0.26 0.66 -0.75 4.34 4.45 2o0tA1 ARG 330 HB2 -0.00 -0.01 -0.08 -0.04 1.90 1.77 2o0tA1 ARG 330 HB3 0.20 -0.02 0.04 -0.04 1.80 1.99 2o0tA1 ARG 330 HG2 -0.31 -0.04 -0.33 -0.04 1.67 0.95 2o0tA1 ARG 330 HG3 -0.21 0.02 -0.23 -0.04 1.67 1.21 2o0tA1 ARG 330 HD2 -0.39 -0.03 -0.12 -0.04 3.22 2.63 2o0tA1 ARG 330 HD3 -0.24 0.13 -0.14 -0.04 3.22 2.93 2o0tA1 ARG 331 H -0.09 0.69 0.33 -0.55 8.46 8.84 2o0tA1 ARG 331 HA 0.07 0.12 0.77 -0.75 4.34 4.54 2o0tA1 ARG 331 HB2 -0.02 0.02 -0.02 -0.04 1.90 1.84 2o0tA1 ARG 331 HB3 -0.05 -0.03 0.06 -0.04 1.80 1.73 2o0tA1 ARG 331 HG2 0.00 0.02 -0.18 -0.04 1.67 1.47 2o0tA1 ARG 331 HG3 0.01 -0.02 -0.38 -0.04 1.67 1.24 2o0tA1 ARG 331 HD2 0.01 0.05 -0.21 -0.04 3.22 3.03 2o0tA1 ARG 331 HD3 0.03 -0.02 -0.36 -0.04 3.22 2.82 2o0tA1 TYR 332 H 0.26 0.85 0.38 -0.55 8.29 9.23 2o0tA1 TYR 332 HA -0.03 0.17 0.86 -0.75 4.56 4.81 2o0tA1 TYR 332 HB2 -0.02 0.06 0.21 -0.04 3.06 3.27 2o0tA1 TYR 332 HB3 -0.02 -0.02 -0.03 -0.04 2.98 2.87 2o0tA1 TYR 332 HD2 -0.02 0.07 -0.10 -0.04 7.15 7.07 2o0tA1 TYR 332 HE2 -0.02 0.00 -0.08 -0.04 6.85 6.72 2o0tA1 VAL 333 H -0.04 0.60 0.33 -0.55 8.24 8.58 2o0tA1 VAL 333 HA 0.02 0.31 1.22 -0.75 4.13 4.93 2o0tA1 VAL 333 HB 0.01 0.03 -0.01 -0.04 2.12 2.11 2o0tA1 VAL 333 HG13 -0.01 0.01 -0.22 -0.04 0.97 0.71 2o0tA1 VAL 333 HG23 -0.01 -0.03 -0.12 -0.04 0.95 0.75 2o0tA1 SER 334 H 0.01 0.78 0.33 -0.55 8.46 9.04 2o0tA1 SER 334 HA -0.02 0.30 0.85 -0.75 4.49 4.86 2o0tA1 SER 334 HB2 -0.00 -0.16 0.11 -0.04 3.95 3.85 2o0tA1 SER 334 HB3 -0.02 0.09 -0.03 -0.04 3.93 3.93 2o0tA1 VAL 335 H -0.09 0.45 0.32 -0.55 8.24 8.38 2o0tA1 VAL 335 HA -0.06 0.29 0.89 -0.75 4.13 4.50 2o0tA1 VAL 335 HB -0.24 0.17 -0.15 -0.04 2.12 1.86 2o0tA1 VAL 335 HG13 -0.86 -0.04 -0.20 -0.04 0.97 -0.18 2o0tA1 VAL 335 HG23 -0.09 0.01 -0.34 -0.04 0.95 0.49 2o0tA1 ASP 336 H -0.01 0.13 0.16 -0.55 8.40 8.12 2o0tA1 ASP 336 HA 0.02 0.14 0.28 -0.75 4.63 4.32 2o0tA1 ASP 336 HB2 0.15 -0.04 0.28 -0.04 2.71 3.06 2o0tA1 ASP 336 HB3 0.29 -0.01 0.04 -0.04 2.70 2.98 2o0tA1 GLY 337 H -0.07 0.05 -0.49 -0.55 8.43 7.37 2o0tA1 GLY 337 HA2 0.07 0.24 0.65 -0.51 4.01 4.46 2o0tA1 GLY 337 HA3 0.24 -0.01 0.32 -0.51 4.01 4.04 2o0tA1 GLY 338 H 0.21 0.26 0.10 -0.55 8.43 8.46 2o0tA1 GLY 338 HA2 0.05 0.11 0.17 -0.51 4.01 3.83 2o0tA1 GLY 338 HA3 0.24 0.07 0.94 -0.51 4.01 4.75 2o0tA1 MET 339 H 0.16 0.16 0.08 -0.55 8.47 8.32 2o0tA1 MET 339 HA 0.03 0.31 -0.00 -0.75 4.52 4.11 2o0tA1 MET 339 HB2 -0.07 0.06 0.07 -0.04 2.15 2.17 2o0tA1 MET 339 HB3 -0.00 0.04 0.10 -0.04 2.03 2.12 2o0tA1 MET 339 HG2 -0.22 -0.10 0.04 -0.04 2.63 2.30 2o0tA1 MET 339 HG3 -0.23 0.04 -0.18 -0.04 2.56 2.15 2o0tA1 MET 339 HE3 -0.27 0.01 -0.08 -0.04 2.10 1.72 2o0tA1 SER 340 H 0.04 0.01 -0.35 -0.55 8.46 7.61 2o0tA1 SER 340 HA 0.03 0.00 0.54 -0.75 4.49 4.32 2o0tA1 SER 340 HB2 0.17 0.32 -0.03 -0.04 3.95 4.37 2o0tA1 SER 340 HB3 0.27 -0.01 -0.00 -0.04 3.93 4.15 2o0tA1 ASP 341 H 0.18 0.14 -0.19 -0.55 8.40 7.98 2o0tA1 ASP 341 HA 0.19 0.23 0.76 -0.75 4.63 5.06 2o0tA1 ASP 341 HB2 0.27 -0.00 0.02 -0.04 2.71 2.96 2o0tA1 ASP 341 HB3 0.22 0.08 -0.01 -0.04 2.70 2.95 2o0tA1 ASN 342 H 0.12 0.34 -0.17 -0.55 8.53 8.27 2o0tA1 ASN 342 HA 0.14 0.12 0.66 -0.75 4.76 4.92 2o0tA1 ASN 342 HB2 0.03 0.09 -0.19 -0.04 2.88 2.78 2o0tA1 ASN 342 HB3 0.04 -0.04 0.05 -0.04 2.79 2.80 2o0tA1 ASN 342 HD21 -1.31 0.06 -0.04 -0.04 7.03 5.69 2o0tA1 ASN 342 HD22 -0.33 -0.03 -0.05 -0.04 7.74 7.28 2o0tA1 ILE 343 H 0.09 0.31 0.01 -0.55 8.25 8.11 2o0tA1 ILE 343 HA 0.01 0.09 0.82 -0.75 4.18 4.35 2o0tA1 ILE 343 HB -0.01 0.31 0.10 -0.04 1.89 2.25 2o0tA1 ILE 343 HG12 -0.09 -0.11 0.16 -0.04 1.49 1.40 2o0tA1 ILE 343 HG13 -0.08 -0.07 0.11 -0.04 1.21 1.13 2o0tA1 ILE 343 HG23 -0.00 0.01 -0.08 -0.04 0.93 0.82 2o0tA1 ILE 343 HD13 -0.12 0.01 -0.00 -0.04 0.88 0.73 2o0tA1 ARG 344 H 0.15 0.13 -0.27 -0.55 8.46 7.92 2o0tA1 ARG 344 HA 0.13 0.07 0.21 -0.75 4.34 3.99 2o0tA1 ARG 344 HB2 0.42 0.03 0.04 -0.04 1.90 2.35 2o0tA1 ARG 344 HB3 0.29 -0.01 -0.02 -0.04 1.80 2.01 2o0tA1 ARG 344 HG2 0.38 -0.02 0.03 -0.04 1.67 2.02 2o0tA1 ARG 344 HG3 0.29 0.02 0.08 -0.04 1.67 2.03 2o0tA1 ARG 344 HD2 0.35 0.11 -0.04 -0.04 3.22 3.60 2o0tA1 ARG 344 HD3 0.40 0.05 -0.02 -0.04 3.22 3.61 2o0tA1 THR 345 H 0.19 0.17 -0.13 -0.55 8.28 7.97 2o0tA1 THR 345 HA 0.10 0.12 0.53 -0.75 4.39 4.38 2o0tA1 THR 345 HB 0.08 0.13 0.14 -0.04 4.32 4.63 2o0tA1 THR 345 HG23 0.06 0.00 -0.23 -0.04 1.22 1.01 2o0tA1 ALA 346 H 0.02 0.14 -0.12 -0.55 8.40 7.88 2o0tA1 ALA 346 HA -0.02 0.08 0.46 -0.75 4.34 4.10 2o0tA1 ALA 346 HB3 -0.04 0.03 0.14 -0.04 1.41 1.50 2o0tA1 LEU 347 H -0.11 0.44 -0.07 -0.55 8.37 8.08 2o0tA1 LEU 347 HA -0.23 0.08 0.34 -0.75 4.35 3.79 2o0tA1 LEU 347 HB2 -0.27 -0.00 0.05 -0.04 1.64 1.38 2o0tA1 LEU 347 HB3 -0.53 -0.05 0.04 -0.04 1.64 1.06 2o0tA1 LEU 347 HG -1.22 0.00 -0.13 -0.04 1.64 0.25 2o0tA1 LEU 347 HD13 -0.24 -0.01 0.02 -0.04 0.93 0.66 2o0tA1 LEU 347 HD23 -0.34 -0.01 -0.05 -0.04 0.89 0.44 2o0tA1 TYR 348 H -0.06 0.57 0.05 -0.55 8.29 8.30 2o0tA1 TYR 348 HA -0.06 0.18 0.83 -0.75 4.56 4.76 2o0tA1 TYR 348 HB2 -0.08 -0.01 0.04 -0.04 3.06 2.97 2o0tA1 TYR 348 HB3 -0.10 -0.03 0.09 -0.04 2.98 2.89 2o0tA1 TYR 348 HD2 -0.05 0.01 0.01 -0.04 7.15 7.08 2o0tA1 TYR 348 HE2 -0.03 0.00 -0.04 -0.04 6.85 6.74 2o0tA1 GLY 349 H 0.01 0.36 -0.09 -0.55 8.43 8.16 2o0tA1 GLY 349 HA2 0.00 0.15 0.41 -0.51 4.01 4.06 2o0tA1 GLY 349 HA3 -0.00 0.01 0.63 -0.51 4.01 4.13 2o0tA1 ALA 350 H 0.05 0.20 -0.17 -0.55 8.40 7.94 2o0tA1 ALA 350 HA -0.20 0.04 0.39 -0.75 4.34 3.82 2o0tA1 ALA 350 HB3 -0.19 -0.03 -0.19 -0.04 1.41 0.96 2o0tA1 GLN 351 H -0.35 0.16 0.17 -0.55 8.47 7.91 2o0tA1 GLN 351 HA -0.01 0.11 0.93 -0.75 4.36 4.64 2o0tA1 GLN 351 HB2 -0.08 -0.06 0.16 -0.04 2.15 2.12 2o0tA1 GLN 351 HB3 0.00 0.03 -0.04 -0.04 2.02 1.98 2o0tA1 GLN 351 HG2 0.01 -0.03 0.05 -0.04 2.40 2.40 2o0tA1 GLN 351 HG3 -0.03 0.18 -0.17 -0.04 2.39 2.33 2o0tA1 GLN 351 HE21 0.03 -0.03 0.01 -0.04 6.97 6.94 2o0tA1 GLN 351 HE22 0.03 0.01 0.03 -0.04 7.69 7.72 2o0tA1 TYR 352 H 0.18 0.14 0.16 -0.55 8.29 8.22 2o0tA1 TYR 352 HA 0.13 0.22 0.82 -0.75 4.56 4.97 2o0tA1 TYR 352 HB2 0.06 -0.03 0.00 -0.04 3.06 3.06 2o0tA1 TYR 352 HB3 0.07 0.06 -0.01 -0.04 2.98 3.06 2o0tA1 TYR 352 HD2 0.10 0.22 -0.04 -0.04 7.15 7.38 2o0tA1 TYR 352 HE2 0.17 0.02 -0.10 -0.04 6.85 6.90 2o0tA1 ASP 353 H 0.18 0.28 0.25 -0.55 8.40 8.56 2o0tA1 ASP 353 HA 0.20 0.13 0.93 -0.75 4.63 5.13 2o0tA1 ASP 353 HB2 0.12 0.20 0.22 -0.04 2.71 3.21 2o0tA1 ASP 353 HB3 0.03 -0.07 0.17 -0.04 2.70 2.79 2o0tA1 VAL 354 H 0.23 0.24 0.25 -0.55 8.24 8.41 2o0tA1 VAL 354 HA 0.29 0.36 1.14 -0.75 4.13 5.17 2o0tA1 VAL 354 HB 0.15 -0.04 -0.10 -0.04 2.12 2.09 2o0tA1 VAL 354 HG13 0.12 0.01 -0.05 -0.04 0.97 1.01 2o0tA1 VAL 354 HG23 0.15 0.00 -0.20 -0.04 0.95 0.85 2o0tA1 ARG 355 H 0.32 0.48 0.35 -0.55 8.46 9.06 2o0tA1 ARG 355 HA 0.14 0.20 0.98 -0.75 4.34 4.90 2o0tA1 ARG 355 HB2 0.14 -0.09 0.01 -0.04 1.90 1.93 2o0tA1 ARG 355 HB3 -0.10 0.14 -0.10 -0.04 1.80 1.70 2o0tA1 ARG 355 HG2 -0.07 -0.10 -0.12 -0.04 1.67 1.34 2o0tA1 ARG 355 HG3 -0.11 0.21 -0.07 -0.04 1.67 1.66 2o0tA1 ARG 355 HD2 0.24 0.51 -0.08 -0.04 3.22 3.85 2o0tA1 ARG 355 HD3 0.40 -0.19 -0.17 -0.04 3.22 3.22 2o0tA1 LEU 356 H 0.06 0.21 0.23 -0.55 8.37 8.32 2o0tA1 LEU 356 HA 0.06 0.09 0.92 -0.75 4.35 4.66 2o0tA1 LEU 356 HB2 0.05 -0.02 0.19 -0.04 1.64 1.81 2o0tA1 LEU 356 HB3 0.02 0.08 0.23 -0.04 1.64 1.92 2o0tA1 LEU 356 HG 0.02 -0.03 -0.05 -0.04 1.64 1.54 2o0tA1 LEU 356 HD13 0.03 0.07 0.07 -0.04 0.93 1.06 2o0tA1 LEU 356 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.81 2o0tA1 VAL 357 H 0.03 0.57 0.43 -0.55 8.24 8.72 2o0tA1 VAL 357 HA -0.05 0.32 0.97 -0.75 4.13 4.62 2o0tA1 VAL 357 HB -0.00 -0.09 0.11 -0.04 2.12 2.10 2o0tA1 VAL 357 HG13 -0.00 0.07 -0.18 -0.04 0.97 0.81 2o0tA1 VAL 357 HG23 0.06 0.02 -0.28 -0.04 0.95 0.70 2o0tA1 SER 358 H 0.02 0.13 0.25 -0.55 8.46 8.30 2o0tA1 SER 358 HA 0.01 0.08 0.85 -0.75 4.49 4.68 2o0tA1 SER 358 HB2 0.02 0.07 0.15 -0.04 3.95 4.14 2o0tA1 SER 358 HB3 0.02 -0.02 0.13 -0.04 3.93 4.02 2o0tA1 ARG 359 H 0.00 0.17 0.03 -0.55 8.46 8.11 2o0tA1 ARG 359 HA -0.00 0.19 0.42 -0.75 4.34 4.19 2o0tA1 ARG 359 HB2 0.00 0.07 0.02 -0.04 1.90 1.95 2o0tA1 ARG 359 HB3 0.01 0.08 -0.04 -0.04 1.80 1.80 2o0tA1 ARG 359 HG2 0.01 -0.20 -0.13 -0.04 1.67 1.31 2o0tA1 ARG 359 HG3 0.01 -0.01 -0.38 -0.04 1.67 1.25 2o0tA1 ARG 359 HD2 0.01 0.05 -0.11 -0.04 3.22 3.13 2o0tA1 ARG 359 HD3 0.01 -0.05 -0.10 -0.04 3.22 3.04 2o0tA1 VAL 360 H -0.00 0.21 0.11 -0.55 8.24 8.00 2o0tA1 VAL 360 HA -0.01 0.17 0.85 -0.75 4.13 4.39 2o0tA1 VAL 360 HB -0.01 -0.03 0.08 -0.04 2.12 2.13 2o0tA1 VAL 360 HG13 -0.01 0.00 -0.15 -0.04 0.97 0.77 2o0tA1 VAL 360 HG23 -0.02 0.02 -0.06 -0.04 0.95 0.85 2o0tA1 SER 361 H 0.01 0.21 0.08 -0.55 8.46 8.21 2o0tA1 SER 361 HA 0.01 0.16 0.92 -0.75 4.49 4.82 2o0tA1 SER 361 HB2 0.02 0.03 -0.02 -0.04 3.95 3.94 2o0tA1 SER 361 HB3 0.02 0.08 0.06 -0.04 3.93 4.06 2o0tA1 ASP 362 H 0.01 0.13 0.10 -0.55 8.40 8.10 2o0tA1 ASP 362 HA 0.01 0.28 0.86 -0.75 4.63 5.03 2o0tA1 ASP 362 HB2 0.01 -0.02 0.01 -0.04 2.71 2.66 2o0tA1 ASP 362 HB3 0.01 0.01 0.13 -0.04 2.70 2.80 2o0tA1 ALA 363 H 0.02 -0.07 -0.06 -0.55 8.40 7.74 2o0tA1 ALA 363 HA 0.02 0.18 0.58 -0.75 4.34 4.37 2o0tA1 ALA 363 HB3 0.03 -0.02 0.06 -0.04 1.41 1.44 2o0tA1 PRO 364 HA 0.04 0.13 0.41 -0.51 4.44 4.50 2o0tA1 PRO 364 HB2 0.07 0.15 0.07 -0.04 2.28 2.53 2o0tA1 PRO 364 HB3 0.04 0.01 0.14 -0.04 2.02 2.17 2o0tA1 PRO 364 HG2 0.05 0.02 0.09 -0.04 2.03 2.15 2o0tA1 PRO 364 HG3 0.04 0.04 0.10 -0.04 2.03 2.17 2o0tA1 PRO 364 HD2 0.03 0.00 0.23 -0.04 3.68 3.90 2o0tA1 PRO 364 HD3 0.03 0.19 0.23 -0.04 3.65 4.06 2o0tA1 PRO 365 HA 0.21 0.24 0.51 -0.51 4.44 4.89 2o0tA1 PRO 365 HB2 0.38 0.02 -0.04 -0.04 2.28 2.59 2o0tA1 PRO 365 HB3 0.13 -0.01 0.02 -0.04 2.02 2.12 2o0tA1 PRO 365 HG2 -0.02 0.04 0.06 -0.04 2.03 2.07 2o0tA1 PRO 365 HG3 -0.09 -0.01 0.06 -0.04 2.03 1.95 2o0tA1 PRO 365 HD2 0.04 0.08 0.23 -0.04 3.68 3.98 2o0tA1 PRO 365 HD3 0.03 0.13 0.18 -0.04 3.65 3.95 2o0tA1 VAL 366 H 0.37 0.28 0.30 -0.55 8.24 8.64 2o0tA1 VAL 366 HA 0.16 0.14 0.82 -0.75 4.13 4.50 2o0tA1 VAL 366 HB 0.09 0.05 -0.17 -0.04 2.12 2.05 2o0tA1 VAL 366 HG13 -0.02 -0.01 -0.16 -0.04 0.97 0.74 2o0tA1 VAL 366 HG23 0.07 0.02 -0.09 -0.04 0.95 0.90 2o0tA1 PRO 367 HA -1.41 0.20 0.72 -0.51 4.44 3.43 2o0tA1 PRO 367 HB2 -0.43 0.03 0.12 -0.04 2.28 1.95 2o0tA1 PRO 367 HB3 -0.97 0.02 0.18 -0.04 2.02 1.20 2o0tA1 PRO 367 HG2 -0.24 0.09 0.19 -0.04 2.03 2.02 2o0tA1 PRO 367 HG3 -0.56 0.01 0.13 -0.04 2.03 1.57 2o0tA1 PRO 367 HD2 -0.15 0.10 0.24 -0.04 3.68 3.83 2o0tA1 PRO 367 HD3 -0.12 0.15 0.24 -0.04 3.65 3.88 2o0tA1 ALA 368 H -0.46 0.55 0.44 -0.55 8.40 8.39 2o0tA1 ALA 368 HA -0.21 0.06 0.93 -0.75 4.34 4.36 2o0tA1 ALA 368 HB3 -0.11 -0.01 -0.22 -0.04 1.41 1.03 2o0tA1 ARG 369 H -0.32 0.55 0.22 -0.55 8.46 8.36 2o0tA1 ARG 369 HA -0.21 0.28 0.67 -0.75 4.34 4.34 2o0tA1 ARG 369 HB2 -0.52 0.06 0.03 -0.04 1.90 1.43 2o0tA1 ARG 369 HB3 -1.14 -0.11 0.07 -0.04 1.80 0.58 2o0tA1 ARG 369 HG2 -0.27 -0.10 -0.25 -0.04 1.67 1.01 2o0tA1 ARG 369 HG3 -0.18 0.14 0.08 -0.04 1.67 1.67 2o0tA1 ARG 369 HD2 -0.23 -0.05 -0.05 -0.04 3.22 2.85 2o0tA1 ARG 369 HD3 -0.04 -0.06 -0.05 -0.04 3.22 3.03 2o0tA1 LEU 370 H -0.09 0.64 0.21 -0.55 8.37 8.58 2o0tA1 LEU 370 HA -0.08 0.30 0.97 -0.75 4.35 4.78 2o0tA1 LEU 370 HB2 -0.03 0.03 0.01 -0.04 1.64 1.61 2o0tA1 LEU 370 HB3 -0.03 -0.20 0.13 -0.04 1.64 1.50 2o0tA1 LEU 370 HG -0.15 0.03 -0.16 -0.04 1.64 1.32 2o0tA1 LEU 370 HD13 -0.06 0.05 -0.07 -0.04 0.93 0.81 2o0tA1 LEU 370 HD23 -0.07 -0.03 -0.18 -0.04 0.89 0.57 2o0tA1 VAL 371 H -0.05 0.72 0.36 -0.55 8.24 8.72 2o0tA1 VAL 371 HA -0.01 -0.05 0.97 -0.75 4.13 4.28 2o0tA1 VAL 371 HB 0.07 0.18 0.14 -0.04 2.12 2.47 2o0tA1 VAL 371 HG13 0.11 -0.02 -0.22 -0.04 0.97 0.79 2o0tA1 VAL 371 HG23 0.10 0.01 -0.15 -0.04 0.95 0.87 2o0tA1 GLY 372 H 0.03 0.42 0.18 -0.55 8.43 8.50 2o0tA1 GLY 372 HA2 -0.08 0.05 0.53 -0.51 4.01 4.00 2o0tA1 GLY 372 HA3 0.05 -0.15 0.49 -0.51 4.01 3.89 2o0tA1 LYS 373 H -0.10 0.44 0.32 -0.55 8.42 8.52 2o0tA1 LYS 373 HA -0.05 0.20 0.79 -0.75 4.32 4.50 2o0tA1 LYS 373 HB2 -0.10 -0.03 0.13 -0.04 1.87 1.84 2o0tA1 LYS 373 HB3 -0.08 0.15 0.05 -0.04 1.79 1.87 2o0tA1 LYS 373 HG2 -0.15 0.04 -0.05 -0.04 1.46 1.26 2o0tA1 LYS 373 HG3 -0.40 -0.08 -0.16 -0.04 1.46 0.77 2o0tA1 LYS 373 HD2 -0.19 -0.02 -0.08 -0.04 1.69 1.36 2o0tA1 LYS 373 HD3 -0.11 -0.02 -0.02 -0.04 1.68 1.48 2o0tA1 LYS 373 HE2 -0.05 -0.01 -0.06 -0.04 2.99 2.83 2o0tA1 LYS 373 HE3 -0.05 0.06 -0.02 -0.04 2.99 2.94 2o0tA1 HIS 374 H 0.02 -0.05 -0.02 -0.55 8.41 7.80 2o0tA1 HIS 374 HA -0.07 0.14 0.52 -0.75 4.63 4.46 2o0tA1 HIS 374 HB2 0.06 -0.04 0.08 -0.04 3.26 3.32 2o0tA1 HIS 374 HB3 0.03 0.01 -0.07 -0.04 3.20 3.12 2o0tA1 HIS 374 HD2 0.06 -0.12 0.08 -0.04 6.97 6.95 2o0tA1 HIS 374 HE1 0.06 0.31 -0.08 -0.04 7.75 8.00 2o0tA1 CYS 375 H -0.03 0.13 0.08 -0.55 8.50 8.13 2o0tA1 CYS 375 HA 0.01 0.17 0.42 -0.75 4.58 4.43 2o0tA1 CYS 375 HB2 -0.06 -0.04 0.19 -0.04 2.97 3.02 2o0tA1 CYS 375 HB3 -0.01 0.00 0.19 -0.04 2.97 3.11 2o0tA1 GLU 376 H 0.08 0.72 -0.23 -0.55 8.60 8.62 2o0tA1 GLU 376 HA 0.06 0.11 0.67 -0.75 4.29 4.37 2o0tA1 GLU 376 HB2 0.20 0.09 -0.32 -0.04 2.09 2.01 2o0tA1 GLU 376 HB3 0.17 -0.06 -0.13 -0.04 1.99 1.93 2o0tA1 GLU 376 HG2 0.07 -0.20 -0.25 -0.04 2.34 1.91 2o0tA1 GLU 376 HG3 0.07 0.04 0.00 -0.04 2.34 2.41 2o0tA1 SER 377 H 0.03 0.18 0.08 -0.55 8.46 8.21 2o0tA1 SER 377 HA 0.04 0.15 0.42 -0.75 4.49 4.34 2o0tA1 SER 377 HB2 0.02 -0.04 0.11 -0.04 3.95 4.00 2o0tA1 SER 377 HB3 0.03 0.06 -0.08 -0.04 3.93 3.90 2o0tA1 GLY 378 H 0.04 0.04 -0.25 -0.55 8.43 7.72 2o0tA1 GLY 378 HA2 0.03 0.15 0.40 -0.51 4.01 4.07 2o0tA1 GLY 378 HA3 0.02 0.02 0.24 -0.51 4.01 3.78 2o0tA1 ASP 379 H 0.07 0.43 -0.66 -0.55 8.40 7.69 2o0tA1 ASP 379 HA 0.05 0.02 0.63 -0.75 4.63 4.57 2o0tA1 ASP 379 HB2 0.15 -0.08 0.05 -0.04 2.71 2.79 2o0tA1 ASP 379 HB3 0.11 0.35 0.18 -0.04 2.70 3.30 2o0tA1 ILE 380 H 0.03 0.51 0.09 -0.55 8.25 8.34 2o0tA1 ILE 380 HA 0.02 0.11 0.82 -0.75 4.18 4.37 2o0tA1 ILE 380 HB 0.02 0.02 -0.03 -0.04 1.89 1.86 2o0tA1 ILE 380 HG12 0.05 0.03 -0.14 -0.04 1.49 1.38 2o0tA1 ILE 380 HG13 0.06 0.00 -0.54 -0.04 1.21 0.69 2o0tA1 ILE 380 HG23 -0.00 0.01 -0.33 -0.04 0.93 0.56 2o0tA1 ILE 380 HD13 0.04 -0.00 -0.06 -0.04 0.88 0.81 2o0tA1 ILE 381 H -0.02 0.74 0.30 -0.55 8.25 8.72 2o0tA1 ILE 381 HA 0.01 0.13 0.72 -0.75 4.18 4.29 2o0tA1 ILE 381 HB -0.08 0.02 -0.15 -0.04 1.89 1.64 2o0tA1 ILE 381 HG12 -0.03 -0.05 -0.26 -0.04 1.49 1.11 2o0tA1 ILE 381 HG13 -0.08 -0.02 -0.32 -0.04 1.21 0.75 2o0tA1 ILE 381 HG23 -0.05 0.00 -0.14 -0.04 0.93 0.70 2o0tA1 ILE 381 HD13 -0.36 -0.00 -0.30 -0.04 0.88 0.17 2o0tA1 VAL 382 H -0.01 0.52 0.16 -0.55 8.24 8.36 2o0tA1 VAL 382 HA 0.10 0.13 0.73 -0.75 4.13 4.35 2o0tA1 VAL 382 HB 0.04 -0.09 0.04 -0.04 2.12 2.07 2o0tA1 VAL 382 HG13 0.11 -0.01 -0.10 -0.04 0.97 0.93 2o0tA1 VAL 382 HG23 0.11 -0.01 -0.30 -0.04 0.95 0.70 2o0tA1 ARG 383 H 0.04 0.21 0.03 -0.55 8.46 8.19 2o0tA1 ARG 383 HA -0.05 0.07 0.45 -0.75 4.34 4.06 2o0tA1 ARG 383 HB2 0.01 0.03 0.06 -0.04 1.90 1.96 2o0tA1 ARG 383 HB3 0.01 0.00 0.12 -0.04 1.80 1.88 2o0tA1 ARG 383 HG2 -0.02 0.02 -0.08 -0.04 1.67 1.54 2o0tA1 ARG 383 HG3 -0.01 -0.02 -0.01 -0.04 1.67 1.59 2o0tA1 ARG 383 HD2 0.00 0.02 -0.03 -0.04 3.22 3.18 2o0tA1 ARG 383 HD3 0.00 0.02 -0.02 -0.04 3.22 3.19 2o0tA1 ASP 384 H 0.01 0.10 0.04 -0.55 8.40 8.01 2o0tA1 ASP 384 HA -0.10 0.38 1.19 -0.75 4.63 5.34 2o0tA1 ASP 384 HB2 0.03 -0.05 0.14 -0.04 2.71 2.79 2o0tA1 ASP 384 HB3 -0.02 0.02 0.08 -0.04 2.70 2.74 2o0tA1 THR 385 H -0.16 0.57 0.33 -0.55 8.28 8.47 2o0tA1 THR 385 HA 0.19 0.13 0.73 -0.75 4.39 4.68 2o0tA1 THR 385 HB 0.09 0.05 -0.21 -0.04 4.32 4.21 2o0tA1 THR 385 HG23 -0.00 0.00 -0.32 -0.04 1.22 0.86 2o0tA1 TRP 386 H 0.28 0.31 0.24 -0.55 7.97 8.25 2o0tA1 TRP 386 HA 0.02 0.29 0.94 -0.75 4.62 5.12 2o0tA1 TRP 386 HB2 0.04 -0.00 0.09 -0.04 3.23 3.32 2o0tA1 TRP 386 HB3 0.03 -0.03 0.00 -0.04 3.23 3.19 2o0tA1 TRP 386 HD1 0.04 -0.05 -0.22 -0.04 7.22 6.94 2o0tA1 TRP 386 HE1 0.03 -0.01 -0.09 -0.04 10.20 10.09 2o0tA1 TRP 386 HE3 0.02 -0.11 -0.40 -0.04 7.59 7.06 2o0tA1 TRP 386 HZ2 0.02 -0.01 -0.03 -0.04 7.44 7.38 2o0tA1 TRP 386 HZ3 0.02 0.15 -0.22 -0.04 7.13 7.05 2o0tA1 TRP 386 HH2 0.02 -0.00 -0.02 -0.04 7.19 7.15 2o0tA1 VAL 387 H 0.13 0.57 0.31 -0.55 8.24 8.71 2o0tA1 VAL 387 HA 0.13 0.20 0.87 -0.75 4.13 4.58 2o0tA1 VAL 387 HB 0.05 0.02 0.05 -0.04 2.12 2.21 2o0tA1 VAL 387 HG13 0.04 -0.03 -0.19 -0.04 0.97 0.75 2o0tA1 VAL 387 HG23 0.01 0.03 -0.20 -0.04 0.95 0.74 2o0tA1 PRO 388 HA 0.08 0.25 0.40 -0.51 4.44 4.66 2o0tA1 PRO 388 HB2 0.04 -0.11 -0.04 -0.04 2.28 2.13 2o0tA1 PRO 388 HB3 0.04 0.02 0.01 -0.04 2.02 2.05 2o0tA1 PRO 388 HG2 0.04 0.01 0.06 -0.04 2.03 2.10 2o0tA1 PRO 388 HG3 0.05 0.13 0.04 -0.04 2.03 2.21 2o0tA1 PRO 388 HD2 0.06 0.05 0.20 -0.04 3.68 3.95 2o0tA1 PRO 388 HD3 0.08 0.18 0.20 -0.04 3.65 4.07 2o0tA1 ASP 389 H 0.06 0.51 0.02 -0.55 8.40 8.44 2o0tA1 ASP 389 HA 0.04 0.09 0.32 -0.75 4.63 4.31 2o0tA1 ASP 389 HB2 0.06 0.24 0.08 -0.04 2.71 3.04 2o0tA1 ASP 389 HB3 0.04 -0.12 0.06 -0.04 2.70 2.63 2o0tA1 ASP 390 H 0.03 -0.05 -0.47 -0.55 8.40 7.36 2o0tA1 ASP 390 HA 0.01 0.32 0.94 -0.75 4.63 5.15 2o0tA1 ASP 390 HB2 0.01 0.04 0.10 -0.04 2.71 2.82 2o0tA1 ASP 390 HB3 0.02 -0.02 -0.05 -0.04 2.70 2.60 2o0tA1 ILE 391 H 0.03 0.46 -0.31 -0.55 8.25 7.88 2o0tA1 ILE 391 HA 0.02 -0.05 0.43 -0.75 4.18 3.83 2o0tA1 ILE 391 HB 0.03 0.05 0.06 -0.04 1.89 1.99 2o0tA1 ILE 391 HG12 0.02 0.01 -0.21 -0.04 1.49 1.27 2o0tA1 ILE 391 HG13 0.03 -0.08 0.03 -0.04 1.21 1.15 2o0tA1 ILE 391 HG23 0.02 0.01 -0.22 -0.04 0.93 0.70 2o0tA1 ILE 391 HD13 0.04 -0.02 -0.07 -0.04 0.88 0.78 2o0tA1 ARG 392 H 0.02 0.14 0.15 -0.55 8.46 8.22 2o0tA1 ARG 392 HA 0.01 0.19 0.70 -0.75 4.34 4.48 2o0tA1 ARG 392 HB2 0.01 0.08 0.01 -0.04 1.90 1.96 2o0tA1 ARG 392 HB3 0.01 0.12 -0.20 -0.04 1.80 1.69 2o0tA1 ARG 392 HG2 0.02 -0.01 0.01 -0.04 1.67 1.64 2o0tA1 ARG 392 HG3 0.02 -0.13 -0.14 -0.04 1.67 1.37 2o0tA1 ARG 392 HD2 0.01 -0.07 -0.08 -0.04 3.22 3.04 2o0tA1 ARG 392 HD3 0.01 0.07 -0.06 -0.04 3.22 3.20 2o0tA1 PRO 393 HA 0.01 0.11 0.30 -0.51 4.44 4.36 2o0tA1 PRO 393 HB2 0.01 -0.02 0.03 -0.04 2.28 2.25 2o0tA1 PRO 393 HB3 0.01 0.18 0.04 -0.04 2.02 2.21 2o0tA1 PRO 393 HG2 0.01 0.04 0.06 -0.04 2.03 2.09 2o0tA1 PRO 393 HG3 0.01 -0.05 -0.19 -0.04 2.03 1.76 2o0tA1 PRO 393 HD2 0.01 0.10 0.16 -0.04 3.68 3.91 2o0tA1 PRO 393 HD3 0.01 0.13 0.14 -0.04 3.65 3.89 2o0tA1 GLY 394 H 0.02 0.70 0.31 -0.55 8.43 8.91 2o0tA1 GLY 394 HA2 0.02 -0.01 0.35 -0.51 4.01 3.86 2o0tA1 GLY 394 HA3 0.02 0.13 0.64 -0.51 4.01 4.29 2o0tA1 ASP 395 H 0.02 0.44 -0.32 -0.55 8.40 7.99 2o0tA1 ASP 395 HA 0.03 0.03 0.64 -0.75 4.63 4.58 2o0tA1 ASP 395 HB2 0.03 0.16 0.14 -0.04 2.71 3.00 2o0tA1 ASP 395 HB3 0.03 -0.04 -0.02 -0.04 2.70 2.63 2o0tA1 LEU 396 H 0.03 0.06 0.25 -0.55 8.37 8.17 2o0tA1 LEU 396 HA 0.07 0.34 1.22 -0.75 4.35 5.23 2o0tA1 LEU 396 HB2 0.04 -0.17 0.06 -0.04 1.64 1.53 2o0tA1 LEU 396 HB3 0.06 0.12 0.07 -0.04 1.64 1.85 2o0tA1 LEU 396 HG 0.03 0.01 0.02 -0.04 1.64 1.66 2o0tA1 LEU 396 HD13 0.03 -0.01 -0.11 -0.04 0.93 0.81 2o0tA1 LEU 396 HD23 0.04 0.03 -0.17 -0.04 0.89 0.75 2o0tA1 VAL 397 H 0.12 0.49 0.29 -0.55 8.24 8.58 2o0tA1 VAL 397 HA 0.10 0.25 1.06 -0.75 4.13 4.80 2o0tA1 VAL 397 HB 0.13 0.06 -0.07 -0.04 2.12 2.20 2o0tA1 VAL 397 HG13 0.07 -0.01 -0.26 -0.04 0.97 0.73 2o0tA1 VAL 397 HG23 0.14 -0.01 -0.20 -0.04 0.95 0.83 2o0tA1 ALA 398 H 0.21 0.60 0.38 -0.55 8.40 9.04 2o0tA1 ALA 398 HA 0.13 0.38 1.08 -0.75 4.34 5.17 2o0tA1 ALA 398 HB3 0.27 -0.01 -0.03 -0.04 1.41 1.59 2o0tA1 VAL 399 H 0.05 0.50 0.34 -0.55 8.24 8.58 2o0tA1 VAL 399 HA 0.10 0.35 1.04 -0.75 4.13 4.86 2o0tA1 VAL 399 HB -0.04 -0.10 0.17 -0.04 2.12 2.11 2o0tA1 VAL 399 HG13 -0.14 0.05 -0.13 -0.04 0.97 0.71 2o0tA1 VAL 399 HG23 0.21 -0.01 -0.15 -0.04 0.95 0.95 2o0tA1 ALA 400 H -0.23 0.55 0.30 -0.55 8.40 8.48 2o0tA1 ALA 400 HA -0.46 0.02 0.62 -0.75 4.34 3.76 2o0tA1 ALA 400 HB3 -1.54 0.04 0.03 -0.04 1.41 -0.09 2o0tA1 ALA 401 H -0.21 0.21 0.25 -0.55 8.40 8.10 2o0tA1 ALA 401 HA -0.07 0.22 0.43 -0.75 4.34 4.17 2o0tA1 ALA 401 HB3 -0.26 0.04 0.06 -0.04 1.41 1.20 2o0tA1 THR 402 H 0.04 0.41 0.04 -0.55 8.28 8.22 2o0tA1 THR 402 HA 0.30 0.21 0.88 -0.75 4.39 5.03 2o0tA1 THR 402 HB 0.19 -0.07 0.11 -0.04 4.32 4.50 2o0tA1 THR 402 HG23 -0.13 0.01 -0.19 -0.04 1.22 0.87 2o0tA1 GLY 403 H 0.09 0.42 -0.14 -0.55 8.43 8.26 2o0tA1 GLY 403 HA2 -0.02 -0.02 0.28 -0.51 4.01 3.74 2o0tA1 GLY 403 HA3 0.05 0.33 0.38 -0.51 4.01 4.26 2o0tA1 ALA 404 H 0.18 0.24 -0.36 -0.55 8.40 7.91 2o0tA1 ALA 404 HA 0.00 0.29 0.77 -0.75 4.34 4.65 2o0tA1 ALA 404 HB3 0.16 -0.02 -0.02 -0.04 1.41 1.49 2o0tA1 TYR 405 H -0.10 1.06 0.36 -0.55 8.29 9.06 2o0tA1 TYR 405 HA 0.14 -0.01 0.33 -0.75 4.56 4.27 2o0tA1 TYR 405 HB2 0.16 0.21 -0.21 -0.04 3.06 3.18 2o0tA1 TYR 405 HB3 0.16 -0.02 0.15 -0.04 2.98 3.22 2o0tA1 TYR 405 HD2 0.10 0.04 -0.11 -0.04 7.15 7.14 2o0tA1 TYR 405 HE2 0.03 -0.09 0.04 -0.04 6.85 6.79 2o0tA1 CYS 406 H 0.19 0.11 -0.44 -0.55 8.50 7.82 2o0tA1 CYS 406 HA 0.23 0.10 0.97 -0.75 4.58 5.14 2o0tA1 CYS 406 HB2 0.40 0.10 0.19 -0.04 2.97 3.61 2o0tA1 CYS 406 HB3 0.32 0.32 0.24 -0.04 2.97 3.82 2o0tA1 TYR 407 H 0.03 0.18 0.10 -0.55 8.29 8.04 2o0tA1 TYR 407 HA -0.08 0.15 0.59 -0.75 4.56 4.46 2o0tA1 TYR 407 HB2 -1.20 0.05 0.12 -0.04 3.06 1.99 2o0tA1 TYR 407 HB3 -0.29 -0.04 0.09 -0.04 2.98 2.69 2o0tA1 TYR 407 HD2 -0.29 -0.02 -0.12 -0.04 7.15 6.69 2o0tA1 TYR 407 HE2 -0.00 0.13 -0.04 -0.04 6.85 6.90 2o0tA1 SER 408 H 0.21 0.07 -0.13 -0.55 8.46 8.06 2o0tA1 SER 408 HA 0.14 0.05 0.37 -0.75 4.49 4.29 2o0tA1 SER 408 HB2 0.18 -0.11 -0.05 -0.04 3.95 3.93 2o0tA1 SER 408 HB3 0.13 0.02 -0.11 -0.04 3.93 3.92 2o0tA1 LEU 409 H 0.13 0.07 -0.75 -0.55 8.37 7.26 2o0tA1 LEU 409 HA 0.05 0.14 0.73 -0.75 4.35 4.52 2o0tA1 LEU 409 HB2 0.13 0.11 -0.04 -0.04 1.64 1.79 2o0tA1 LEU 409 HB3 0.05 -0.06 0.09 -0.04 1.64 1.68 2o0tA1 LEU 409 HG 0.19 -0.12 -0.19 -0.04 1.64 1.48 2o0tA1 LEU 409 HD13 0.23 0.10 0.03 -0.04 0.93 1.25 2o0tA1 LEU 409 HD23 0.08 -0.00 -0.04 -0.04 0.89 0.88 2o0tA1 SER 410 H -0.09 0.43 -0.32 -0.55 8.46 7.93 2o0tA1 SER 410 HA -0.00 0.20 0.43 -0.75 4.49 4.36 2o0tA1 SER 410 HB2 -0.09 0.01 0.12 -0.04 3.95 3.95 2o0tA1 SER 410 HB3 -0.12 -0.09 0.24 -0.04 3.93 3.92 2o0tA1 SER 411 H 0.01 0.35 0.38 -0.55 8.46 8.65 2o0tA1 SER 411 HA -0.01 0.16 0.74 -0.75 4.49 4.63 2o0tA1 SER 411 HB2 0.01 -0.12 0.14 -0.04 3.95 3.94 2o0tA1 SER 411 HB3 -0.03 0.17 -0.00 -0.04 3.93 4.03 2o0tA1 ARG 412 H 0.04 0.15 0.05 -0.55 8.46 8.15 2o0tA1 ARG 412 HA 0.08 0.61 0.84 -0.75 4.34 5.12 2o0tA1 ARG 412 HB2 0.05 -0.02 0.07 -0.04 1.90 1.95 2o0tA1 ARG 412 HB3 0.05 -0.06 0.06 -0.04 1.80 1.80 2o0tA1 ARG 412 HG2 0.03 0.03 -0.12 -0.04 1.67 1.57 2o0tA1 ARG 412 HG3 0.02 -0.02 -0.20 -0.04 1.67 1.42 2o0tA1 ARG 412 HD2 0.02 0.00 -0.03 -0.04 3.22 3.17 2o0tA1 ARG 412 HD3 0.02 0.00 -0.04 -0.04 3.22 3.17 2o0tA1 TYR 413 H 0.17 0.09 -0.38 -0.55 8.29 7.63 2o0tA1 TYR 413 HA 0.01 0.02 0.47 -0.75 4.56 4.31 2o0tA1 TYR 413 HB2 -0.08 0.04 0.04 -0.04 3.06 3.02 2o0tA1 TYR 413 HB3 -0.21 -0.04 -0.01 -0.04 2.98 2.68 2o0tA1 TYR 413 HD2 -0.26 -0.04 -0.03 -0.04 7.15 6.78 2o0tA1 TYR 413 HE2 -0.03 0.00 -0.07 -0.04 6.85 6.71 2o0tA1 ASN 414 H -0.23 0.11 0.17 -0.55 8.53 8.03 2o0tA1 ASN 414 HA -0.12 0.03 0.31 -0.75 4.76 4.22 2o0tA1 ASN 414 HB2 -0.00 0.14 0.01 -0.04 2.88 2.99 2o0tA1 ASN 414 HB3 -0.10 0.07 0.19 -0.04 2.79 2.91 2o0tA1 ASN 414 HD21 -0.33 -0.08 -0.02 -0.04 7.03 6.55 2o0tA1 ASN 414 HD22 0.29 0.06 -0.11 -0.04 7.74 7.93 2o0tA1 MET 415 H 0.03 0.38 -0.10 -0.55 8.47 8.23 2o0tA1 MET 415 HA 0.03 0.03 0.24 -0.75 4.52 4.06 2o0tA1 MET 415 HB2 -0.01 0.18 0.04 -0.04 2.15 2.33 2o0tA1 MET 415 HB3 0.01 -0.05 0.17 -0.04 2.03 2.12 2o0tA1 MET 415 HG2 0.00 -0.11 -0.16 -0.04 2.63 2.32 2o0tA1 MET 415 HG3 0.00 -0.00 -0.06 -0.04 2.56 2.46 2o0tA1 MET 415 HE3 0.01 -0.01 -0.00 -0.04 2.10 2.06 2o0tA1 VAL 416 H 0.09 0.22 -0.64 -0.55 8.24 7.36 2o0tA1 VAL 416 HA 0.03 0.13 0.74 -0.75 4.13 4.28 2o0tA1 VAL 416 HB 0.22 0.01 0.01 -0.04 2.12 2.32 2o0tA1 VAL 416 HG13 0.06 0.00 -0.09 -0.04 0.97 0.91 2o0tA1 VAL 416 HG23 -0.12 -0.01 -0.15 -0.04 0.95 0.64 2o0tA1 GLY 417 H 0.04 0.16 -0.00 -0.55 8.43 8.09 2o0tA1 GLY 417 HA2 0.05 -0.04 0.34 -0.51 4.01 3.84 2o0tA1 GLY 417 HA3 0.05 0.07 0.20 -0.51 4.01 3.83 2o0tA1 ARG 418 H 0.04 0.01 0.10 -0.55 8.46 8.07 2o0tA1 ARG 418 HA 0.08 0.12 0.52 -0.75 4.34 4.29 2o0tA1 ARG 418 HB2 0.07 -0.12 0.11 -0.04 1.90 1.91 2o0tA1 ARG 418 HB3 0.10 0.15 0.01 -0.04 1.80 2.02 2o0tA1 ARG 418 HG2 -0.21 0.06 0.01 -0.04 1.67 1.48 2o0tA1 ARG 418 HG3 -0.05 -0.05 -0.02 -0.04 1.67 1.52 2o0tA1 ARG 418 HD2 -0.05 -0.07 -0.03 -0.04 3.22 3.04 2o0tA1 ARG 418 HD3 -0.03 0.01 -0.01 -0.04 3.22 3.14 2o0tA1 PRO 419 HA 0.14 0.11 0.56 -0.51 4.44 4.74 2o0tA1 PRO 419 HB2 0.45 -0.05 -0.11 -0.04 2.28 2.53 2o0tA1 PRO 419 HB3 0.11 0.23 -0.12 -0.04 2.02 2.21 2o0tA1 PRO 419 HG2 0.26 -0.08 -0.02 -0.04 2.03 2.15 2o0tA1 PRO 419 HG3 0.15 0.08 0.02 -0.04 2.03 2.24 2o0tA1 PRO 419 HD2 0.34 0.05 0.16 -0.04 3.68 4.19 2o0tA1 PRO 419 HD3 0.17 0.17 0.18 -0.04 3.65 4.13 2o0tA1 ALA 420 H 0.12 0.23 0.17 -0.55 8.40 8.38 2o0tA1 ALA 420 HA 0.09 0.19 0.37 -0.75 4.34 4.24 2o0tA1 ALA 420 HB3 0.06 -0.01 0.14 -0.04 1.41 1.56 2o0tA1 VAL 421 H -0.02 0.76 0.38 -0.55 8.24 8.82 2o0tA1 VAL 421 HA 0.05 0.26 1.06 -0.75 4.13 4.75 2o0tA1 VAL 421 HB -0.17 -0.16 0.19 -0.04 2.12 1.93 2o0tA1 VAL 421 HG13 -0.15 -0.02 -0.14 -0.04 0.97 0.62 2o0tA1 VAL 421 HG23 -0.43 0.04 -0.15 -0.04 0.95 0.37 2o0tA1 VAL 422 H -0.04 0.85 0.37 -0.55 8.24 8.87 2o0tA1 VAL 422 HA -0.14 0.12 1.07 -0.75 4.13 4.42 2o0tA1 VAL 422 HB -0.27 0.06 -0.04 -0.04 2.12 1.83 2o0tA1 VAL 422 HG13 -0.16 -0.02 -0.18 -0.04 0.97 0.56 2o0tA1 VAL 422 HG23 -0.91 0.05 -0.25 -0.04 0.95 -0.21 2o0tA1 ALA 423 H -0.01 0.57 0.31 -0.55 8.40 8.73 2o0tA1 ALA 423 HA 0.11 0.16 1.13 -0.75 4.34 4.99 2o0tA1 ALA 423 HB3 0.24 -0.00 0.04 -0.04 1.41 1.65 2o0tA1 VAL 424 H 0.09 0.66 0.36 -0.55 8.24 8.80 2o0tA1 VAL 424 HA 0.08 0.43 1.16 -0.75 4.13 5.04 2o0tA1 VAL 424 HB 0.05 0.03 -0.11 -0.04 2.12 2.05 2o0tA1 VAL 424 HG13 0.06 -0.00 -0.23 -0.04 0.97 0.75 2o0tA1 VAL 424 HG23 0.06 -0.01 -0.20 -0.04 0.95 0.76 2o0tA1 HIS 425 H 0.09 0.87 0.27 -0.55 8.41 9.09 2o0tA1 HIS 425 HA -0.03 -0.08 0.76 -0.75 4.63 4.53 2o0tA1 HIS 425 HB2 -0.07 -0.01 -0.18 -0.04 3.26 2.97 2o0tA1 HIS 425 HB3 -0.02 0.10 0.05 -0.04 3.20 3.28 2o0tA1 HIS 425 HD2 -0.12 -0.19 0.09 -0.04 6.97 6.70 2o0tA1 HIS 425 HE1 -0.05 0.05 -0.04 -0.04 7.75 7.66 2o0tA1 ALA 426 H -0.29 0.07 0.16 -0.55 8.40 7.80 2o0tA1 ALA 426 HA -0.18 0.02 0.36 -0.75 4.34 3.79 2o0tA1 ALA 426 HB3 -0.29 0.04 -0.01 -0.04 1.41 1.11 2o0tA1 GLY 427 H -0.04 0.26 -0.04 -0.55 8.43 8.07 2o0tA1 GLY 427 HA2 0.00 0.03 0.26 -0.51 4.01 3.78 2o0tA1 GLY 427 HA3 -0.01 0.08 0.53 -0.51 4.01 4.10 2o0tA1 ASN 428 H 0.02 0.37 -0.25 -0.55 8.53 8.12 2o0tA1 ASN 428 HA 0.05 0.14 0.92 -0.75 4.76 5.13 2o0tA1 ASN 428 HB2 0.07 0.14 0.09 -0.04 2.88 3.14 2o0tA1 ASN 428 HB3 0.07 0.01 -0.06 -0.04 2.79 2.76 2o0tA1 ASN 428 HD21 0.03 -0.03 -0.04 -0.04 7.03 6.95 2o0tA1 ASN 428 HD22 0.05 -0.01 -0.04 -0.04 7.74 7.69 2o0tA1 ALA 429 H 0.09 0.20 0.15 -0.55 8.40 8.30 2o0tA1 ALA 429 HA 0.08 0.26 0.89 -0.75 4.34 4.82 2o0tA1 ALA 429 HB3 0.18 -0.01 -0.05 -0.04 1.41 1.49 2o0tA1 ARG 430 H 0.03 0.55 0.31 -0.55 8.46 8.80 2o0tA1 ARG 430 HA 0.10 0.10 0.61 -0.75 4.34 4.39 2o0tA1 ARG 430 HB2 0.05 0.05 0.11 -0.04 1.90 2.07 2o0tA1 ARG 430 HB3 0.07 0.05 -0.12 -0.04 1.80 1.76 2o0tA1 ARG 430 HG2 0.08 0.06 0.04 -0.04 1.67 1.80 2o0tA1 ARG 430 HG3 0.05 -0.03 -0.17 -0.04 1.67 1.47 2o0tA1 ARG 430 HD2 0.06 0.04 -0.04 -0.04 3.22 3.24 2o0tA1 ARG 430 HD3 0.07 0.01 -0.09 -0.04 3.22 3.18 2o0tA1 LEU 431 H 0.05 0.15 0.11 -0.55 8.37 8.14 2o0tA1 LEU 431 HA -0.19 0.07 0.68 -0.75 4.35 4.15 2o0tA1 LEU 431 HB2 0.09 0.02 0.09 -0.04 1.64 1.80 2o0tA1 LEU 431 HB3 0.04 0.00 0.04 -0.04 1.64 1.68 2o0tA1 LEU 431 HG -0.01 -0.04 -0.38 -0.04 1.64 1.17 2o0tA1 LEU 431 HD13 -0.05 0.02 -0.02 -0.04 0.93 0.84 2o0tA1 LEU 431 HD23 0.08 -0.01 -0.06 -0.04 0.89 0.86 2o0tA1 VAL 432 H -0.08 0.67 0.45 -0.55 8.24 8.72 2o0tA1 VAL 432 HA -0.05 0.16 0.87 -0.75 4.13 4.36 2o0tA1 VAL 432 HB -0.08 0.07 -0.01 -0.04 2.12 2.06 2o0tA1 VAL 432 HG13 -0.17 -0.02 -0.13 -0.04 0.97 0.61 2o0tA1 VAL 432 HG23 -0.01 0.01 -0.13 -0.04 0.95 0.77 2o0tA1 LEU 433 H -0.08 0.45 0.35 -0.55 8.37 8.55 2o0tA1 LEU 433 HA -0.03 0.15 0.90 -0.75 4.35 4.61 2o0tA1 LEU 433 HB2 -0.14 -0.07 0.18 -0.04 1.64 1.58 2o0tA1 LEU 433 HB3 -0.01 0.15 0.03 -0.04 1.64 1.77 2o0tA1 LEU 433 HG -0.15 -0.12 -0.20 -0.04 1.64 1.13 2o0tA1 LEU 433 HD13 -0.37 0.01 -0.03 -0.04 0.93 0.50 2o0tA1 LEU 433 HD23 -0.08 0.05 0.04 -0.04 0.89 0.86 2o0tA1 ARG 434 H 0.02 0.13 0.09 -0.55 8.46 8.15 2o0tA1 ARG 434 HA 0.04 0.06 0.51 -0.75 4.34 4.20 2o0tA1 ARG 434 HB2 0.05 0.04 0.10 -0.04 1.90 2.05 2o0tA1 ARG 434 HB3 0.03 -0.02 0.04 -0.04 1.80 1.81 2o0tA1 ARG 434 HG2 0.04 -0.08 0.00 -0.04 1.67 1.59 2o0tA1 ARG 434 HG3 0.05 0.18 -0.38 -0.04 1.67 1.48 2o0tA1 ARG 434 HD2 0.04 0.05 -0.02 -0.04 3.22 3.24 2o0tA1 ARG 434 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.19 2o0tA1 ARG 435 H 0.07 0.09 0.16 -0.55 8.46 8.23 2o0tA1 ARG 435 HA 0.11 0.26 0.37 -0.75 4.34 4.33 2o0tA1 ARG 435 HB2 0.10 -0.07 0.12 -0.04 1.90 2.02 2o0tA1 ARG 435 HB3 0.09 -0.05 0.18 -0.04 1.80 1.97 2o0tA1 ARG 435 HG2 0.06 -0.11 -0.20 -0.04 1.67 1.38 2o0tA1 ARG 435 HG3 0.07 0.16 -0.06 -0.04 1.67 1.79 2o0tA1 ARG 435 HD2 0.07 0.03 0.04 -0.04 3.22 3.32 2o0tA1 ARG 435 HD3 0.06 -0.05 0.01 -0.04 3.22 3.19 2o0tA1 GLU 436 H 0.08 0.50 0.14 -0.55 8.60 8.77 2o0tA1 GLU 436 HA 0.05 -0.01 0.53 -0.75 4.29 4.11 2o0tA1 GLU 436 HB2 0.05 -0.09 0.17 -0.04 2.09 2.18 2o0tA1 GLU 436 HB3 0.04 0.01 0.04 -0.04 1.99 2.03 2o0tA1 GLU 436 HG2 0.04 -0.00 0.03 -0.04 2.34 2.37 2o0tA1 GLU 436 HG3 0.06 0.12 0.06 -0.04 2.34 2.54 2o0tA1 THR 437 H 0.03 0.02 0.20 -0.55 8.28 7.99 2o0tA1 THR 437 HA 0.03 0.31 0.80 -0.75 4.39 4.78 2o0tA1 THR 437 HB 0.02 -0.07 0.18 -0.04 4.32 4.41 2o0tA1 THR 437 HG23 0.03 0.08 -0.05 -0.04 1.22 1.25 2o0tA1 VAL 438 H 0.02 0.23 0.16 -0.55 8.24 8.11 2o0tA1 VAL 438 HA 0.02 0.14 0.58 -0.75 4.13 4.11 2o0tA1 VAL 438 HB 0.01 -0.02 0.12 -0.04 2.12 2.19 2o0tA1 VAL 438 HG13 0.01 0.02 -0.03 -0.04 0.97 0.93 2o0tA1 VAL 438 HG23 0.01 0.03 0.09 -0.04 0.95 1.05 2o0tA1 ASP 439 H 0.02 0.10 -0.08 -0.55 8.40 7.89 2o0tA1 ASP 439 HA 0.01 0.12 0.36 -0.75 4.63 4.37 2o0tA1 ASP 439 HB2 0.01 -0.05 0.05 -0.04 2.71 2.68 2o0tA1 ASP 439 HB3 0.01 0.08 -0.04 -0.04 2.70 2.71 2o0tA1 ASP 440 H 0.02 -0.01 -0.33 -0.55 8.40 7.53 2o0tA1 ASP 440 HA 0.01 0.08 0.42 -0.75 4.63 4.39 2o0tA1 ASP 440 HB2 0.02 0.16 0.19 -0.04 2.71 3.04 2o0tA1 ASP 440 HB3 0.02 0.05 0.01 -0.04 2.70 2.74 2o0tA1 LEU 441 H 0.02 0.47 -0.07 -0.55 8.37 8.25 2o0tA1 LEU 441 HA 0.02 -0.01 0.43 -0.75 4.35 4.03 2o0tA1 LEU 441 HB2 0.02 0.09 0.22 -0.04 1.64 1.93 2o0tA1 LEU 441 HB3 0.01 -0.01 -0.08 -0.04 1.64 1.53 2o0tA1 LEU 441 HG 0.02 -0.05 0.01 -0.04 1.64 1.57 2o0tA1 LEU 441 HD13 0.03 -0.01 -0.17 -0.04 0.93 0.74 2o0tA1 LEU 441 HD23 0.02 0.06 -0.03 -0.04 0.89 0.89 2o0tA1 LEU 442 H 0.01 0.34 -0.40 -0.55 8.37 7.78 2o0tA1 LEU 442 HA 0.01 0.07 0.63 -0.75 4.35 4.30 2o0tA1 LEU 442 HB2 0.01 0.05 0.08 -0.04 1.64 1.73 2o0tA1 LEU 442 HB3 0.01 -0.04 0.14 -0.04 1.64 1.71 2o0tA1 LEU 442 HG 0.01 0.10 -0.04 -0.04 1.64 1.66 2o0tA1 LEU 442 HD13 0.01 -0.03 -0.08 -0.04 0.93 0.78 2o0tA1 LEU 442 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.82 2o0tA1 SER 443 H 0.01 0.47 -0.34 -0.55 8.46 8.06 2o0tA1 SER 443 HA 0.01 0.06 0.04 -0.75 4.49 3.84 2o0tA1 SER 443 HB2 0.00 -0.07 0.06 -0.04 3.95 3.91 2o0tA1 SER 443 HB3 0.01 0.06 0.13 -0.04 3.93 4.08 2o0tA1 LEU 444 H 0.01 0.12 -0.21 -0.55 8.37 7.73 2o0tA1 LEU 444 HA 0.00 0.13 0.70 -0.75 4.35 4.43 2o0tA1 LEU 444 HB2 0.00 0.01 -0.03 -0.04 1.64 1.59 2o0tA1 LEU 444 HB3 0.00 -0.04 0.08 -0.04 1.64 1.65 2o0tA1 LEU 444 HG 0.00 0.01 -0.02 -0.04 1.64 1.60 2o0tA1 LEU 444 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.88 2o0tA1 LEU 444 HD23 -0.00 0.01 -0.05 -0.04 0.89 0.81 2o0tA1 GLU 445 H 0.00 0.30 -0.27 -0.55 8.60 8.08 2o0tA1 GLU 445 HA 0.00 -0.06 0.50 -0.75 4.29 3.98 2o0tA1 GLU 445 HB2 0.00 0.16 0.12 -0.04 2.09 2.33 2o0tA1 GLU 445 HB3 0.00 -0.00 0.03 -0.04 1.99 1.98 2o0tA1 GLU 445 HG2 0.01 -0.08 0.01 -0.04 2.34 2.24 2o0tA1 GLU 445 HG3 0.01 0.04 0.08 -0.04 2.34 2.43 2o0tA1 VAL 446 H 0.00 0.02 0.18 -0.55 8.24 7.89 2o0tA1 VAL 446 HA 0.00 0.13 0.40 -0.75 4.13 3.91 2o0tA1 VAL 446 HB 0.00 -0.02 0.12 -0.04 2.12 2.19 2o0tA1 VAL 446 HG13 0.00 0.01 0.08 -0.04 0.97 1.01 2o0tA1 VAL 446 HG23 0.00 0.03 0.03 -0.04 0.95 0.96 2o0tA1 ARG 447 H 0.00 0.09 0.06 -0.55 8.46 8.05 2o0tA1 ARG 447 HA 0.00 0.06 -0.13 -0.75 4.34 3.53 2o0tA1 ARG 447 HB2 0.00 0.20 0.07 -0.04 1.90 2.13 2o0tA1 ARG 447 HB3 0.00 -0.02 0.08 -0.04 1.80 1.82 2o0tA1 ARG 447 HG2 0.00 -0.01 0.04 -0.04 1.67 1.66 2o0tA1 ARG 447 HG3 0.00 -0.05 0.05 -0.04 1.67 1.63 2o0tA1 ARG 447 HD2 0.00 0.09 0.07 -0.04 3.22 3.35 2o0tA1 ARG 447 HD3 0.00 -0.06 0.01 -0.04 3.22 3.13