============================================================================= 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. PHE 20 1.000 6.067 -7.386 50.463 -99.200 -91.000 TYR 35 0.840 0.620 -1.402 36.648 -99.200 -91.000 HIS 42 0.900 5.447 1.065 27.146 -99.200 -91.000 PHE 43 1.000 9.999 -2.036 25.791 -99.200 -91.000 HIS 55 0.900 -0.660 -13.059 40.767 -99.200 -91.000 PHE 67 1.000 -2.349 9.685 31.275 -99.200 -91.000 TYR 69 0.840 2.113 15.253 24.166 -99.200 -91.000 TYR 74 0.840 -2.960 4.269 23.835 -99.200 -91.000 TYR 121 0.840 0.435 6.141 50.504 -99.200 -91.000 HIS 136 0.900 21.100 -3.175 40.158 -99.200 -91.000 PHE 138 1.000 12.369 -4.752 33.270 -99.200 -91.000 PHE 141 1.000 12.805 0.528 39.938 -99.200 -91.000 TYR 142 0.840 7.913 -8.843 37.685 -99.200 -91.000 PHE 143 1.000 11.091 -10.466 45.213 -99.200 -91.000 TYR 145 0.840 3.079 -2.942 41.420 -99.200 -91.000 TYR 151 0.840 0.741 -7.823 52.877 -99.200 -91.000 TYR 153 0.840 -4.532 -7.868 43.160 -99.200 -91.000 TYR 173 0.840 23.264 -21.014 32.254 -99.200 -91.000 TYR 176 0.840 26.279 -21.757 26.831 -99.200 -91.000 PHE 184 1.000 25.571 -16.781 14.826 -99.200 -91.000 PHE 186 1.000 24.641 -12.001 18.209 -99.200 -91.000 PHE 191 1.000 17.076 -10.521 22.673 -99.200 -91.000 TYR 198 0.840 5.458 -8.703 23.266 -99.200 -91.000 PHE 214 1.000 23.724 -6.748 16.835 -99.200 -91.000 TRP 215 1.040 17.902 -5.507 12.343 -99.200 -91.000 TRP6 215 1.020 18.306 -6.176 10.110 -99.200 -91.000 TYR 219 0.840 9.000 -9.073 15.744 -99.200 -91.000 PHE 222 1.000 4.416 -20.494 19.147 -99.200 -91.000 HIS 226 0.900 1.160 -14.907 11.271 -99.200 -91.000 PHE 228 1.000 6.240 -9.089 12.616 -99.200 -91.000 PHE 246 1.000 2.866 -25.037 22.439 -99.200 -91.000 TRP 248 1.040 1.818 -25.267 17.398 -99.200 -91.000 TRP6 248 1.020 0.466 -23.361 17.033 -99.200 -91.000 HIS 249 0.900 7.156 -22.962 22.567 -99.200 -91.000 PHE 256 1.000 12.957 -17.797 13.624 -99.200 -91.000 TYR 277 0.840 25.155 -20.767 20.370 -99.200 -91.000 TYR 293 0.840 13.344 -16.968 31.209 -99.200 -91.000 TYR 302 0.840 29.634 -5.746 29.816 -99.200 -91.000 TYR 303 0.840 30.714 -10.583 28.840 -99.200 -91.000 PHE 317 1.000 24.155 9.748 17.771 -99.200 -91.000 TRP 324 1.040 10.715 15.877 25.950 -99.200 -91.000 TRP6 324 1.020 10.708 16.311 23.625 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2df8B1 LYS 2 HA -0.05 0.01 0.20 -0.75 4.32 3.72 2df8B1 LYS 2 HB2 -0.01 -0.01 -0.03 -0.04 1.87 1.78 2df8B1 LYS 2 HB3 -0.03 -0.08 0.01 -0.04 1.79 1.65 2df8B1 LYS 2 HG2 -0.01 0.05 0.02 -0.04 1.46 1.48 2df8B1 LYS 2 HG3 -0.01 0.04 -0.02 -0.04 1.46 1.43 2df8B1 LYS 2 HD2 -0.02 -0.03 0.02 -0.04 1.69 1.61 2df8B1 LYS 2 HD3 -0.03 -0.02 0.04 -0.04 1.68 1.63 2df8B1 LYS 2 HE2 -0.01 0.03 0.00 -0.04 2.99 2.98 2df8B1 LYS 2 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.96 2df8B1 THR 3 H -0.01 0.28 0.09 -0.55 8.28 8.09 2df8B1 THR 3 HA -0.06 0.03 0.38 -0.75 4.39 3.98 2df8B1 THR 3 HB 0.08 0.02 0.08 -0.04 4.32 4.46 2df8B1 THR 3 HG23 -0.00 0.02 -0.14 -0.04 1.22 1.06 2df8B1 LEU 4 H -0.34 0.19 -0.11 -0.55 8.37 7.56 2df8B1 LEU 4 HA -0.55 0.09 0.42 -0.75 4.35 3.55 2df8B1 LEU 4 HB2 -1.44 0.06 0.07 -0.04 1.64 0.29 2df8B1 LEU 4 HB3 -0.36 0.01 0.04 -0.04 1.64 1.28 2df8B1 LEU 4 HG -0.23 -0.00 -0.18 -0.04 1.64 1.19 2df8B1 LEU 4 HD13 -0.45 -0.00 0.03 -0.04 0.93 0.47 2df8B1 LEU 4 HD23 -0.13 0.02 -0.03 -0.04 0.89 0.71 2df8B1 ILE 5 H -0.17 0.11 -0.26 -0.55 8.25 7.39 2df8B1 ILE 5 HA -0.12 0.07 0.37 -0.75 4.18 3.76 2df8B1 ILE 5 HB -0.09 0.08 0.11 -0.04 1.89 1.95 2df8B1 ILE 5 HG12 -0.06 0.03 0.02 -0.04 1.49 1.43 2df8B1 ILE 5 HG13 -0.08 -0.07 0.02 -0.04 1.21 1.04 2df8B1 ILE 5 HG23 -0.08 0.01 -0.15 -0.04 0.93 0.67 2df8B1 ILE 5 HD13 -0.04 0.02 0.01 -0.04 0.88 0.83 2df8B1 GLU 6 H -0.15 0.60 -0.19 -0.55 8.60 8.31 2df8B1 GLU 6 HA -0.36 0.07 0.44 -0.75 4.29 3.69 2df8B1 GLU 6 HB2 -0.10 0.15 0.18 -0.04 2.09 2.28 2df8B1 GLU 6 HB3 -0.09 -0.18 0.04 -0.04 1.99 1.72 2df8B1 GLU 6 HG2 -0.05 0.14 0.11 -0.04 2.34 2.50 2df8B1 GLU 6 HG3 -0.10 0.01 0.03 -0.04 2.34 2.24 2df8B1 ILE 7 H -0.17 0.53 -0.12 -0.55 8.25 7.94 2df8B1 ILE 7 HA -0.07 -0.12 0.43 -0.75 4.18 3.67 2df8B1 ILE 7 HB -0.16 0.16 0.17 -0.04 1.89 2.01 2df8B1 ILE 7 HG12 -0.06 -0.12 0.00 -0.04 1.49 1.27 2df8B1 ILE 7 HG13 -0.12 0.20 0.10 -0.04 1.21 1.35 2df8B1 ILE 7 HG23 -0.05 -0.01 -0.08 -0.04 0.93 0.75 2df8B1 ILE 7 HD13 -0.14 -0.02 -0.21 -0.04 0.88 0.47 2df8B1 LYS 8 H -0.14 0.51 -0.24 -0.55 8.42 7.99 2df8B1 LYS 8 HA -0.05 0.05 0.49 -0.75 4.32 4.05 2df8B1 LYS 8 HB2 -0.09 0.12 0.14 -0.04 1.87 1.99 2df8B1 LYS 8 HB3 -0.06 -0.05 0.14 -0.04 1.79 1.79 2df8B1 LYS 8 HG2 -0.04 -0.03 0.04 -0.04 1.46 1.40 2df8B1 LYS 8 HG3 -0.10 0.10 0.07 -0.04 1.46 1.49 2df8B1 LYS 8 HD2 -0.07 -0.03 -0.06 -0.04 1.69 1.49 2df8B1 LYS 8 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.60 2df8B1 LYS 8 HE2 0.00 0.01 0.01 -0.04 2.99 2.98 2df8B1 LYS 8 HE3 -0.05 -0.02 -0.03 -0.04 2.99 2.85 2df8B1 GLN 9 H -0.22 0.37 -0.61 -0.55 8.47 7.47 2df8B1 GLN 9 HA -0.07 0.11 0.69 -0.75 4.36 4.34 2df8B1 GLN 9 HB2 -0.69 0.11 0.10 -0.04 2.15 1.63 2df8B1 GLN 9 HB3 -0.12 -0.11 0.14 -0.04 2.02 1.90 2df8B1 GLN 9 HG2 -0.10 -0.03 -0.02 -0.04 2.40 2.20 2df8B1 GLN 9 HG3 -0.20 0.45 0.03 -0.04 2.39 2.63 2df8B1 GLN 9 HE21 -0.04 -0.01 -0.04 -0.04 6.97 6.83 2df8B1 GLN 9 HE22 -0.06 0.01 -0.05 -0.04 7.69 7.54 2df8B1 THR 10 H -0.04 0.43 -0.35 -0.55 8.28 7.78 2df8B1 THR 10 HA 0.15 -0.05 0.39 -0.75 4.39 4.12 2df8B1 THR 10 HB 0.01 0.11 0.11 -0.04 4.32 4.51 2df8B1 THR 10 HG23 0.04 -0.03 -0.11 -0.04 1.22 1.09 2df8B1 PRO 11 HA -0.02 0.05 0.47 -0.51 4.44 4.43 2df8B1 PRO 11 HB2 -0.00 0.02 0.02 -0.04 2.28 2.27 2df8B1 PRO 11 HB3 -0.01 0.06 0.02 -0.04 2.02 2.05 2df8B1 PRO 11 HG2 -0.01 0.10 0.00 -0.04 2.03 2.08 2df8B1 PRO 11 HG3 -0.01 0.00 -0.14 -0.04 2.03 1.84 2df8B1 PRO 11 HD2 -0.01 0.31 -0.12 -0.04 3.68 3.82 2df8B1 PRO 11 HD3 -0.00 0.10 0.00 -0.04 3.65 3.71 2df8B1 ASP 12 H 0.02 0.25 -0.24 -0.55 8.40 7.88 2df8B1 ASP 12 HA 0.02 0.03 0.46 -0.75 4.63 4.39 2df8B1 ASP 12 HB2 0.02 0.01 0.10 -0.04 2.71 2.80 2df8B1 ASP 12 HB3 0.04 0.14 0.09 -0.04 2.70 2.93 2df8B1 GLY 13 H 0.11 0.55 -0.20 -0.55 8.43 8.34 2df8B1 GLY 13 HA2 0.09 0.01 0.34 -0.51 4.01 3.94 2df8B1 GLY 13 HA3 0.12 0.06 0.27 -0.51 4.01 3.95 2df8B1 ILE 14 H 0.02 0.49 -0.28 -0.55 8.25 7.93 2df8B1 ILE 14 HA 0.02 0.01 0.40 -0.75 4.18 3.87 2df8B1 ILE 14 HB -0.11 0.20 0.16 -0.04 1.89 2.11 2df8B1 ILE 14 HG12 -0.04 0.24 0.02 -0.04 1.49 1.67 2df8B1 ILE 14 HG13 -0.15 -0.01 -0.12 -0.04 1.21 0.88 2df8B1 ILE 14 HG23 -0.65 -0.04 -0.10 -0.04 0.93 0.10 2df8B1 ILE 14 HD13 -0.15 -0.03 -0.12 -0.04 0.88 0.55 2df8B1 ILE 15 H 0.02 0.35 -0.18 -0.55 8.25 7.90 2df8B1 ILE 15 HA 0.07 -0.02 0.41 -0.75 4.18 3.88 2df8B1 ILE 15 HB 0.04 0.15 0.17 -0.04 1.89 2.21 2df8B1 ILE 15 HG12 0.00 0.20 0.11 -0.04 1.49 1.76 2df8B1 ILE 15 HG13 0.01 -0.00 0.01 -0.04 1.21 1.19 2df8B1 ILE 15 HG23 0.04 -0.01 -0.07 -0.04 0.93 0.85 2df8B1 ILE 15 HD13 0.01 -0.02 -0.10 -0.04 0.88 0.72 2df8B1 LYS 16 H 0.07 0.61 -0.10 -0.55 8.42 8.45 2df8B1 LYS 16 HA 0.07 0.03 0.40 -0.75 4.32 4.07 2df8B1 LYS 16 HB2 0.08 0.08 0.08 -0.04 1.87 2.07 2df8B1 LYS 16 HB3 0.07 -0.04 -0.05 -0.04 1.79 1.73 2df8B1 LYS 16 HG2 0.05 -0.02 0.01 -0.04 1.46 1.46 2df8B1 LYS 16 HG3 0.06 0.13 0.00 -0.04 1.46 1.61 2df8B1 LYS 16 HD2 0.08 -0.06 -0.16 -0.04 1.69 1.51 2df8B1 LYS 16 HD3 0.06 0.02 -0.13 -0.04 1.68 1.60 2df8B1 LYS 16 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.97 2df8B1 LYS 16 HE3 0.06 -0.04 -0.06 -0.04 2.99 2.90 2df8B1 ALA 17 H 0.15 0.53 -0.27 -0.55 8.40 8.26 2df8B1 ALA 17 HA 0.14 0.00 0.42 -0.75 4.34 4.15 2df8B1 ALA 17 HB3 0.30 0.01 0.14 -0.04 1.41 1.81 2df8B1 ASP 18 H 0.27 0.51 -0.14 -0.55 8.40 8.49 2df8B1 ASP 18 HA 0.19 0.02 0.42 -0.75 4.63 4.51 2df8B1 ASP 18 HB2 0.43 0.04 0.15 -0.04 2.71 3.29 2df8B1 ASP 18 HB3 0.18 0.11 0.12 -0.04 2.70 3.07 2df8B1 LYS 19 H 0.11 0.44 -0.25 -0.55 8.42 8.17 2df8B1 LYS 19 HA 0.03 0.01 0.42 -0.75 4.32 4.03 2df8B1 LYS 19 HB2 0.05 -0.02 0.11 -0.04 1.87 1.97 2df8B1 LYS 19 HB3 0.06 0.17 0.19 -0.04 1.79 2.16 2df8B1 LYS 19 HG2 0.02 0.02 -0.25 -0.04 1.46 1.21 2df8B1 LYS 19 HG3 0.01 -0.03 0.03 -0.04 1.46 1.42 2df8B1 LYS 19 HD2 0.03 0.01 0.01 -0.04 1.69 1.70 2df8B1 LYS 19 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 2df8B1 LYS 19 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 2df8B1 LYS 19 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 2df8B1 VAL 20 H 0.08 0.45 -0.13 -0.55 8.24 8.09 2df8B1 VAL 20 HA 0.01 0.04 0.44 -0.75 4.13 3.87 2df8B1 VAL 20 HB 0.07 0.07 0.13 -0.04 2.12 2.36 2df8B1 VAL 20 HG13 0.03 -0.03 -0.18 -0.04 0.97 0.75 2df8B1 VAL 20 HG23 0.05 0.05 0.08 -0.04 0.95 1.09 2df8B1 PHE 21 H 0.15 0.55 -0.11 -0.55 8.34 8.37 2df8B1 PHE 21 HA -0.12 0.01 0.41 -0.75 4.62 4.17 2df8B1 PHE 21 HB2 -0.19 0.04 0.18 -0.04 3.15 3.14 2df8B1 PHE 21 HB3 -0.13 0.09 0.25 -0.04 3.06 3.23 2df8B1 PHE 21 HD2 -0.18 0.01 0.02 -0.04 7.28 7.09 2df8B1 PHE 21 HE2 -0.23 0.02 -0.07 -0.04 7.38 7.06 2df8B1 PHE 21 HZ -0.36 0.04 -0.04 -0.04 7.32 6.92 2df8B1 ASN 22 H -0.14 0.55 -0.10 -0.55 8.53 8.29 2df8B1 ASN 22 HA -0.87 0.01 0.42 -0.75 4.76 3.57 2df8B1 ASN 22 HB2 -0.13 0.10 0.16 -0.04 2.88 2.97 2df8B1 ASN 22 HB3 -0.21 -0.03 0.05 -0.04 2.79 2.56 2df8B1 ASN 22 HD21 0.11 -0.11 0.02 -0.04 7.03 7.00 2df8B1 ASN 22 HD22 0.04 0.11 -0.03 -0.04 7.74 7.81 2df8B1 LYS 23 H -0.14 0.34 -0.40 -0.55 8.42 7.68 2df8B1 LYS 23 HA -0.11 0.04 0.54 -0.75 4.32 4.04 2df8B1 LYS 23 HB2 -0.05 0.12 0.22 -0.04 1.87 2.12 2df8B1 LYS 23 HB3 -0.04 -0.06 0.04 -0.04 1.79 1.69 2df8B1 LYS 23 HG2 -0.04 -0.06 0.04 -0.04 1.46 1.36 2df8B1 LYS 23 HG3 -0.04 0.18 0.07 -0.04 1.46 1.62 2df8B1 LYS 23 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.59 2df8B1 LYS 23 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.62 2df8B1 LYS 23 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.90 2df8B1 LYS 23 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.90 2df8B1 VAL 24 H -0.14 0.43 -0.03 -0.55 8.24 7.95 2df8B1 VAL 24 HA -0.05 0.20 0.96 -0.75 4.13 4.49 2df8B1 VAL 24 HB -0.01 -0.06 0.08 -0.04 2.12 2.10 2df8B1 VAL 24 HG13 -0.00 0.03 0.00 -0.04 0.97 0.96 2df8B1 VAL 24 HG23 -0.03 0.04 -0.08 -0.04 0.95 0.85 2df8B1 LYS 25 H -0.36 0.50 0.01 -0.55 8.42 8.01 2df8B1 LYS 25 HA -0.13 0.04 0.35 -0.75 4.32 3.83 2df8B1 LYS 25 HB2 -0.95 -0.02 0.05 -0.04 1.87 0.92 2df8B1 LYS 25 HB3 -1.15 0.07 0.09 -0.04 1.79 0.76 2df8B1 LYS 25 HG2 -0.61 0.17 0.07 -0.04 1.46 1.06 2df8B1 LYS 25 HG3 -0.45 -0.02 -0.10 -0.04 1.46 0.85 2df8B1 LYS 25 HD2 -1.55 -0.00 -0.04 -0.04 1.69 0.05 2df8B1 LYS 25 HD3 -1.41 -0.07 -0.04 -0.04 1.68 0.13 2df8B1 LYS 25 HE2 -0.31 -0.00 -0.01 -0.04 2.99 2.63 2df8B1 LYS 25 HE3 -0.35 -0.06 0.00 -0.04 2.99 2.54 2df8B1 ASP 26 H -0.13 0.14 -0.37 -0.55 8.40 7.50 2df8B1 ASP 26 HA 0.07 0.24 0.85 -0.75 4.63 5.04 2df8B1 ASP 26 HB2 -0.04 0.01 0.02 -0.04 2.71 2.67 2df8B1 ASP 26 HB3 0.01 -0.01 0.15 -0.04 2.70 2.81 2df8B1 LYS 27 H -0.05 0.62 -0.18 -0.55 8.42 8.25 2df8B1 LYS 27 HA -0.00 0.14 0.86 -0.75 4.32 4.56 2df8B1 LYS 27 HB2 0.01 0.10 0.14 -0.04 1.87 2.08 2df8B1 LYS 27 HB3 0.13 -0.05 0.10 -0.04 1.79 1.94 2df8B1 LYS 27 HG2 0.03 -0.00 -0.03 -0.04 1.46 1.42 2df8B1 LYS 27 HG3 -0.01 -0.05 -0.12 -0.04 1.46 1.23 2df8B1 LYS 27 HD2 0.02 0.02 0.08 -0.04 1.69 1.77 2df8B1 LYS 27 HD3 0.07 -0.04 0.04 -0.04 1.68 1.71 2df8B1 LYS 27 HE2 0.01 -0.05 0.02 -0.04 2.99 2.93 2df8B1 LYS 27 HE3 -0.02 0.12 0.06 -0.04 2.99 3.11 2df8B1 ILE 28 H -0.10 0.33 -0.02 -0.55 8.25 7.91 2df8B1 ILE 28 HA -0.33 0.12 0.67 -0.75 4.18 3.89 2df8B1 ILE 28 HB -0.70 0.04 -0.20 -0.04 1.89 0.99 2df8B1 ILE 28 HG12 -0.17 0.01 -0.47 -0.04 1.49 0.83 2df8B1 ILE 28 HG13 -0.39 0.02 -0.04 -0.04 1.21 0.77 2df8B1 ILE 28 HG23 -0.11 0.00 -0.11 -0.04 0.93 0.67 2df8B1 ILE 28 HD13 -0.15 -0.03 -0.19 -0.04 0.88 0.48 2df8B1 SER 29 H -0.13 0.19 0.04 -0.55 8.46 8.02 2df8B1 SER 29 HA -0.02 0.20 0.91 -0.75 4.49 4.83 2df8B1 SER 29 HB2 -0.03 0.01 -0.05 -0.04 3.95 3.84 2df8B1 SER 29 HB3 -0.04 -0.06 0.08 -0.04 3.93 3.87 2df8B1 LEU 30 H -0.03 0.17 0.07 -0.55 8.37 8.04 2df8B1 LEU 30 HA -0.00 0.05 0.43 -0.75 4.35 4.08 2df8B1 LEU 30 HB2 -0.10 0.03 0.06 -0.04 1.64 1.58 2df8B1 LEU 30 HB3 -0.01 0.04 -0.07 -0.04 1.64 1.56 2df8B1 LEU 30 HG -0.14 0.04 -0.11 -0.04 1.64 1.39 2df8B1 LEU 30 HD13 -0.57 -0.02 -0.20 -0.04 0.93 0.10 2df8B1 LEU 30 HD23 -0.01 -0.01 -0.20 -0.04 0.89 0.63 2df8B1 PRO 31 HA 0.07 0.17 0.48 -0.51 4.44 4.64 2df8B1 PRO 31 HB2 0.02 -0.18 0.12 -0.04 2.28 2.20 2df8B1 PRO 31 HB3 0.01 0.09 0.05 -0.04 2.02 2.14 2df8B1 PRO 31 HG2 0.03 0.03 -0.30 -0.04 2.03 1.75 2df8B1 PRO 31 HG3 0.00 0.07 -0.24 -0.04 2.03 1.82 2df8B1 PRO 31 HD2 0.03 0.01 0.04 -0.04 3.68 3.72 2df8B1 PRO 31 HD3 0.00 0.26 0.16 -0.04 3.65 4.03 2df8B1 ASN 32 H 0.02 0.07 0.12 -0.55 8.53 8.20 2df8B1 ASN 32 HA 0.08 0.18 0.57 -0.75 4.76 4.83 2df8B1 ASN 32 HB2 -0.06 0.05 0.10 -0.04 2.88 2.93 2df8B1 ASN 32 HB3 -0.00 -0.07 0.15 -0.04 2.79 2.82 2df8B1 ASN 32 HD21 0.01 0.05 -0.08 -0.04 7.03 6.97 2df8B1 ASN 32 HD22 0.01 -0.04 -0.08 -0.04 7.74 7.58 2df8B1 ARG 33 H 0.03 0.03 0.07 -0.55 8.46 8.03 2df8B1 ARG 33 HA 0.06 0.35 0.94 -0.75 4.34 4.94 2df8B1 ARG 33 HB2 0.02 -0.18 0.23 -0.04 1.90 1.92 2df8B1 ARG 33 HB3 0.03 0.23 0.14 -0.04 1.80 2.16 2df8B1 ARG 33 HG2 0.03 0.07 0.00 -0.04 1.67 1.73 2df8B1 ARG 33 HG3 0.02 -0.13 0.00 -0.04 1.67 1.53 2df8B1 ARG 33 HD2 0.02 -0.04 0.01 -0.04 3.22 3.16 2df8B1 ARG 33 HD3 0.02 -0.08 -0.01 -0.04 3.22 3.11 2df8B1 ILE 34 H 0.06 0.69 0.34 -0.55 8.25 8.79 2df8B1 ILE 34 HA -0.10 0.20 1.17 -0.75 4.18 4.69 2df8B1 ILE 34 HB -0.02 -0.05 -0.03 -0.04 1.89 1.74 2df8B1 ILE 34 HG12 -0.00 -0.01 -0.37 -0.04 1.49 1.07 2df8B1 ILE 34 HG13 0.09 0.00 -0.72 -0.04 1.21 0.54 2df8B1 ILE 34 HG23 -0.61 -0.01 -0.24 -0.04 0.93 0.03 2df8B1 ILE 34 HD13 0.17 0.02 -0.19 -0.04 0.88 0.83 2df8B1 LEU 35 H -0.22 0.61 0.41 -0.55 8.37 8.63 2df8B1 LEU 35 HA -0.06 0.21 0.97 -0.75 4.35 4.72 2df8B1 LEU 35 HB2 -0.07 0.07 0.02 -0.04 1.64 1.62 2df8B1 LEU 35 HB3 -0.16 -0.02 0.19 -0.04 1.64 1.62 2df8B1 LEU 35 HG -0.23 -0.08 -0.36 -0.04 1.64 0.92 2df8B1 LEU 35 HD13 -0.05 0.02 -0.07 -0.04 0.93 0.80 2df8B1 LEU 35 HD23 -0.28 -0.00 -0.10 -0.04 0.89 0.46 2df8B1 TYR 36 H 0.08 0.76 0.44 -0.55 8.29 9.02 2df8B1 TYR 36 HA -0.11 0.22 1.07 -0.75 4.56 4.99 2df8B1 TYR 36 HB2 -0.05 -0.01 0.13 -0.04 3.06 3.09 2df8B1 TYR 36 HB3 -0.10 -0.10 0.02 -0.04 2.98 2.76 2df8B1 TYR 36 HD2 -0.14 0.03 -0.11 -0.04 7.15 6.89 2df8B1 TYR 36 HE2 -0.35 0.01 -0.15 -0.04 6.85 6.31 2df8B1 LEU 37 H -0.05 0.80 0.43 -0.55 8.37 9.00 2df8B1 LEU 37 HA -0.05 0.31 1.11 -0.75 4.35 4.97 2df8B1 LEU 37 HB2 -0.16 0.02 0.09 -0.04 1.64 1.55 2df8B1 LEU 37 HB3 -0.14 -0.12 -0.00 -0.04 1.64 1.33 2df8B1 LEU 37 HG -0.31 -0.00 -0.40 -0.04 1.64 0.89 2df8B1 LEU 37 HD13 -0.69 0.00 -0.16 -0.04 0.93 0.05 2df8B1 LEU 37 HD23 -0.27 0.03 -0.12 -0.04 0.89 0.49 2df8B1 GLY 38 H -0.02 0.43 0.34 -0.55 8.43 8.64 2df8B1 GLY 38 HA2 -0.01 0.15 0.52 -0.51 4.01 4.16 2df8B1 GLY 38 HA3 0.02 0.16 0.13 -0.51 4.01 3.81 2df8B1 CYS 39 H 0.01 0.27 0.20 -0.55 8.50 8.43 2df8B1 CYS 39 HA -0.04 0.20 1.03 -0.75 4.58 5.02 2df8B1 CYS 39 HB2 0.02 -0.01 0.12 -0.04 2.97 3.06 2df8B1 CYS 39 HB3 0.02 0.09 0.11 -0.04 2.97 3.15 2df8B1 GLY 40 H -0.08 0.22 0.18 -0.55 8.43 8.20 2df8B1 GLY 40 HA2 -0.19 0.19 0.38 -0.51 4.01 3.88 2df8B1 GLY 40 HA3 -0.06 0.10 0.51 -0.51 4.01 4.04 2df8B1 SER 41 H -0.02 0.24 0.28 -0.55 8.46 8.41 2df8B1 SER 41 HA 0.10 0.11 0.43 -0.75 4.49 4.38 2df8B1 SER 41 HB2 0.09 -0.01 0.18 -0.04 3.95 4.17 2df8B1 SER 41 HB3 0.25 0.02 0.05 -0.04 3.93 4.21 2df8B1 SER 42 H 0.02 0.39 -0.09 -0.55 8.46 8.24 2df8B1 SER 42 HA 0.04 0.10 0.44 -0.75 4.49 4.32 2df8B1 SER 42 HB2 0.03 0.02 0.21 -0.04 3.95 4.17 2df8B1 SER 42 HB3 0.04 0.16 0.05 -0.04 3.93 4.14 2df8B1 HIS 43 H -0.04 0.34 -0.93 -0.55 8.41 7.24 2df8B1 HIS 43 HA -0.06 0.12 0.31 -0.75 4.63 4.24 2df8B1 HIS 43 HB2 -0.13 0.01 -0.26 -0.04 3.26 2.85 2df8B1 HIS 43 HB3 -0.38 0.22 -0.06 -0.04 3.20 2.94 2df8B1 HIS 43 HD2 -0.25 0.00 -0.08 -0.04 6.97 6.60 2df8B1 HIS 43 HE1 0.04 0.13 -0.22 -0.04 7.75 7.65 2df8B1 PHE 44 H -0.23 0.35 -0.18 -0.55 8.34 7.73 2df8B1 PHE 44 HA -0.31 0.07 0.37 -0.75 4.62 3.99 2df8B1 PHE 44 HB2 0.09 0.07 0.09 -0.04 3.15 3.36 2df8B1 PHE 44 HB3 -0.06 0.07 0.01 -0.04 3.06 3.03 2df8B1 PHE 44 HD2 -0.21 -0.02 -0.15 -0.04 7.28 6.86 2df8B1 PHE 44 HE2 -0.03 0.04 -0.10 -0.04 7.38 7.24 2df8B1 PHE 44 HZ 0.00 0.05 -0.06 -0.04 7.32 7.27 2df8B1 LEU 45 H 0.09 0.41 -0.35 -0.55 8.37 7.98 2df8B1 LEU 45 HA -0.28 0.06 0.36 -0.75 4.35 3.74 2df8B1 LEU 45 HB2 -0.83 0.00 0.03 -0.04 1.64 0.80 2df8B1 LEU 45 HB3 -0.18 0.05 0.03 -0.04 1.64 1.50 2df8B1 LEU 45 HG -0.22 0.03 -0.28 -0.04 1.64 1.12 2df8B1 LEU 45 HD13 -0.60 -0.01 -0.02 -0.04 0.93 0.26 2df8B1 LEU 45 HD23 -0.10 -0.02 -0.09 -0.04 0.89 0.64 2df8B1 SER 46 H -0.06 0.31 -0.53 -0.55 8.46 7.63 2df8B1 SER 46 HA -0.16 0.03 0.27 -0.75 4.49 3.87 2df8B1 SER 46 HB2 0.07 0.14 0.03 -0.04 3.95 4.15 2df8B1 SER 46 HB3 0.08 0.01 -0.19 -0.04 3.93 3.79 2df8B1 LYS 47 H -0.11 0.45 -0.36 -0.55 8.42 7.85 2df8B1 LYS 47 HA -0.04 0.04 0.36 -0.75 4.32 3.93 2df8B1 LYS 47 HB2 -0.09 0.12 0.09 -0.04 1.87 1.95 2df8B1 LYS 47 HB3 -0.05 -0.04 -0.03 -0.04 1.79 1.63 2df8B1 LYS 47 HG2 -0.01 0.02 -0.06 -0.04 1.46 1.37 2df8B1 LYS 47 HG3 -0.39 0.18 -0.07 -0.04 1.46 1.14 2df8B1 LYS 47 HD2 -0.19 -0.02 -0.12 -0.04 1.69 1.32 2df8B1 LYS 47 HD3 -0.09 -0.05 -0.06 -0.04 1.68 1.43 2df8B1 LYS 47 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.87 2df8B1 LYS 47 HE3 0.00 -0.02 -0.06 -0.04 2.99 2.87 2df8B1 LEU 48 H -0.10 0.44 -0.27 -0.55 8.37 7.89 2df8B1 LEU 48 HA -0.08 -0.01 0.39 -0.75 4.35 3.91 2df8B1 LEU 48 HB2 -0.08 -0.02 0.06 -0.04 1.64 1.56 2df8B1 LEU 48 HB3 -0.16 0.14 0.13 -0.04 1.64 1.71 2df8B1 LEU 48 HG -0.28 0.01 -0.20 -0.04 1.64 1.12 2df8B1 LEU 48 HD13 -0.18 0.00 0.07 -0.04 0.93 0.79 2df8B1 LEU 48 HD23 -0.61 -0.01 -0.09 -0.04 0.89 0.14 2df8B1 LEU 49 H -0.23 0.61 -0.18 -0.55 8.37 8.03 2df8B1 LEU 49 HA -0.05 0.02 0.35 -0.75 4.35 3.91 2df8B1 LEU 49 HB2 -0.91 0.09 0.02 -0.04 1.64 0.80 2df8B1 LEU 49 HB3 -0.86 0.01 -0.10 -0.04 1.64 0.65 2df8B1 LEU 49 HG -0.20 0.16 -0.07 -0.04 1.64 1.49 2df8B1 LEU 49 HD13 -0.53 -0.01 -0.16 -0.04 0.93 0.19 2df8B1 LEU 49 HD23 0.11 -0.02 -0.10 -0.04 0.89 0.84 2df8B1 ALA 50 H -0.40 0.52 -0.31 -0.55 8.40 7.66 2df8B1 ALA 50 HA -0.11 0.03 0.31 -0.75 4.34 3.81 2df8B1 ALA 50 HB3 0.01 0.06 -0.19 -0.04 1.41 1.25 2df8B1 MET 51 H -0.06 0.54 -0.22 -0.55 8.47 8.18 2df8B1 MET 51 HA 0.02 0.05 0.40 -0.75 4.52 4.24 2df8B1 MET 51 HB2 -0.01 0.15 0.17 -0.04 2.15 2.41 2df8B1 MET 51 HB3 0.01 -0.12 -0.07 -0.04 2.03 1.81 2df8B1 MET 51 HG2 0.04 -0.03 0.01 -0.04 2.63 2.61 2df8B1 MET 51 HG3 0.01 0.22 0.02 -0.04 2.56 2.77 2df8B1 MET 51 HE3 0.12 -0.01 -0.02 -0.04 2.10 2.15 2df8B1 VAL 52 H 0.01 0.57 -0.11 -0.55 8.24 8.16 2df8B1 VAL 52 HA -0.04 -0.02 0.45 -0.75 4.13 3.76 2df8B1 VAL 52 HB 0.16 0.03 0.11 -0.04 2.12 2.37 2df8B1 VAL 52 HG13 0.09 0.04 -0.08 -0.04 0.97 0.98 2df8B1 VAL 52 HG23 0.00 -0.02 0.03 -0.04 0.95 0.92 2df8B1 THR 53 H 0.04 0.42 -0.44 -0.55 8.28 7.75 2df8B1 THR 53 HA 0.16 0.06 0.35 -0.75 4.39 4.20 2df8B1 THR 53 HB 0.18 0.12 0.10 -0.04 4.32 4.68 2df8B1 THR 53 HG23 0.28 -0.01 -0.25 -0.04 1.22 1.19 2df8B1 ASN 54 H 0.08 0.44 -0.14 -0.55 8.53 8.36 2df8B1 ASN 54 HA 0.10 0.35 0.38 -0.75 4.76 4.83 2df8B1 ASN 54 HB2 0.05 0.06 0.19 -0.04 2.88 3.13 2df8B1 ASN 54 HB3 0.06 -0.04 0.06 -0.04 2.79 2.83 2df8B1 ASN 54 HD21 0.08 0.24 0.09 -0.04 7.03 7.40 2df8B1 ASN 54 HD22 0.06 -0.13 0.01 -0.04 7.74 7.64 2df8B1 MET 55 H 0.01 0.47 -0.15 -0.55 8.47 8.25 2df8B1 MET 55 HA -0.01 -0.02 0.38 -0.75 4.52 4.12 2df8B1 MET 55 HB2 -0.06 -0.04 0.12 -0.04 2.15 2.12 2df8B1 MET 55 HB3 -0.22 0.12 0.15 -0.04 2.03 2.04 2df8B1 MET 55 HG2 -0.22 0.06 -0.17 -0.04 2.63 2.26 2df8B1 MET 55 HG3 -0.07 -0.05 0.06 -0.04 2.56 2.46 2df8B1 MET 55 HE3 -0.02 -0.01 -0.03 -0.04 2.10 2.00 2df8B1 HIS 56 H 0.08 0.40 -0.41 -0.55 8.41 7.94 2df8B1 HIS 56 HA 0.10 0.08 0.70 -0.75 4.63 4.76 2df8B1 HIS 56 HB2 0.16 0.09 0.10 -0.04 3.26 3.57 2df8B1 HIS 56 HB3 0.30 0.02 0.16 -0.04 3.20 3.64 2df8B1 HIS 56 HD2 -0.05 0.01 -0.08 -0.04 6.97 6.80 2df8B1 HIS 56 HE1 0.03 -0.12 -0.03 -0.04 7.75 7.59 2df8B1 GLY 57 H 0.13 0.47 -0.46 -0.55 8.43 8.03 2df8B1 GLY 57 HA2 0.05 -0.04 0.34 -0.51 4.01 3.86 2df8B1 GLY 57 HA3 0.04 0.10 0.71 -0.51 4.01 4.35 2df8B1 GLY 58 H 0.26 0.45 -0.06 -0.55 8.43 8.53 2df8B1 GLY 58 HA2 0.04 0.08 0.72 -0.51 4.01 4.33 2df8B1 GLY 58 HA3 0.28 0.03 0.30 -0.51 4.01 4.11 2df8B1 LEU 59 H 0.13 0.82 0.22 -0.55 8.37 9.00 2df8B1 LEU 59 HA 0.10 0.11 0.87 -0.75 4.35 4.67 2df8B1 LEU 59 HB2 0.06 0.01 -0.12 -0.04 1.64 1.55 2df8B1 LEU 59 HB3 0.07 -0.07 0.16 -0.04 1.64 1.76 2df8B1 LEU 59 HG 0.05 -0.04 -0.03 -0.04 1.64 1.58 2df8B1 LEU 59 HD13 0.07 0.01 -0.28 -0.04 0.93 0.70 2df8B1 LEU 59 HD23 0.06 -0.00 0.03 -0.04 0.89 0.94 2df8B1 GLY 60 H 0.13 0.17 0.08 -0.55 8.43 8.27 2df8B1 GLY 60 HA2 0.22 0.39 1.14 -0.51 4.01 5.24 2df8B1 GLY 60 HA3 0.28 -0.03 0.37 -0.51 4.01 4.11 2df8B1 ILE 61 H 0.20 0.59 0.41 -0.55 8.25 8.89 2df8B1 ILE 61 HA 0.12 0.12 0.88 -0.75 4.18 4.55 2df8B1 ILE 61 HB 0.10 0.10 -0.09 -0.04 1.89 1.96 2df8B1 ILE 61 HG12 0.08 -0.05 -0.29 -0.04 1.49 1.19 2df8B1 ILE 61 HG13 0.11 -0.03 0.04 -0.04 1.21 1.29 2df8B1 ILE 61 HG23 0.06 0.02 0.02 -0.04 0.93 0.99 2df8B1 ILE 61 HD13 0.13 0.05 -0.28 -0.04 0.88 0.73 2df8B1 ALA 62 H 0.11 0.22 0.16 -0.55 8.40 8.34 2df8B1 ALA 62 HA 0.13 0.33 1.08 -0.75 4.34 5.12 2df8B1 ALA 62 HB3 0.08 0.01 -0.21 -0.04 1.41 1.25 2df8B1 LEU 63 H 0.03 0.61 0.33 -0.55 8.37 8.79 2df8B1 LEU 63 HA -0.10 0.16 0.76 -0.75 4.35 4.42 2df8B1 LEU 63 HB2 -0.12 -0.03 -0.07 -0.04 1.64 1.38 2df8B1 LEU 63 HB3 -0.37 -0.00 -0.01 -0.04 1.64 1.22 2df8B1 LEU 63 HG -0.06 -0.06 -0.56 -0.04 1.64 0.92 2df8B1 LEU 63 HD13 -0.13 0.00 -0.17 -0.04 0.93 0.59 2df8B1 LEU 63 HD23 -0.47 0.10 -0.01 -0.04 0.89 0.47 2df8B1 PRO 64 HA -0.34 0.30 0.72 -0.51 4.44 4.61 2df8B1 PRO 64 HB2 -0.19 -0.14 0.09 -0.04 2.28 2.00 2df8B1 PRO 64 HB3 -0.32 -0.02 0.19 -0.04 2.02 1.82 2df8B1 PRO 64 HG2 -0.28 0.10 0.08 -0.04 2.03 1.89 2df8B1 PRO 64 HG3 -1.50 0.05 0.05 -0.04 2.03 0.59 2df8B1 PRO 64 HD2 -0.28 0.10 0.21 -0.04 3.68 3.66 2df8B1 PRO 64 HD3 -0.27 0.23 0.17 -0.04 3.65 3.74 2df8B1 CYS 65 H -0.08 0.28 0.17 -0.55 8.50 8.32 2df8B1 CYS 65 HA -0.03 0.17 0.31 -0.75 4.58 4.27 2df8B1 CYS 65 HB2 -0.01 -0.13 -0.03 -0.04 2.97 2.77 2df8B1 CYS 65 HB3 -0.02 0.17 -0.25 -0.04 2.97 2.83 2df8B1 SER 66 H -0.03 0.06 -0.15 -0.55 8.46 7.80 2df8B1 SER 66 HA -0.13 0.12 0.39 -0.75 4.49 4.11 2df8B1 SER 66 HB2 0.15 0.10 0.03 -0.04 3.95 4.18 2df8B1 SER 66 HB3 0.05 -0.03 0.06 -0.04 3.93 3.97 2df8B1 GLU 67 H -0.04 0.18 -0.40 -0.55 8.60 7.80 2df8B1 GLU 67 HA 0.10 0.08 0.47 -0.75 4.29 4.19 2df8B1 GLU 67 HB2 -0.16 0.11 0.07 -0.04 2.09 2.07 2df8B1 GLU 67 HB3 -0.01 0.08 -0.05 -0.04 1.99 1.97 2df8B1 GLU 67 HG2 0.01 -0.14 -0.02 -0.04 2.34 2.15 2df8B1 GLU 67 HG3 0.05 0.05 0.02 -0.04 2.34 2.42 2df8B1 PHE 68 H 0.05 0.35 -0.24 -0.55 8.34 7.95 2df8B1 PHE 68 HA -0.06 0.06 0.39 -0.75 4.62 4.25 2df8B1 PHE 68 HB2 -0.12 -0.02 -0.04 -0.04 3.15 2.93 2df8B1 PHE 68 HB3 -0.12 0.10 0.09 -0.04 3.06 3.08 2df8B1 PHE 68 HD2 -0.08 -0.03 -0.11 -0.04 7.28 7.02 2df8B1 PHE 68 HE2 -0.04 0.10 -0.07 -0.04 7.38 7.32 2df8B1 PHE 68 HZ -0.03 0.03 -0.11 -0.04 7.32 7.17 2df8B1 LEU 69 H -0.12 0.34 -0.15 -0.55 8.37 7.90 2df8B1 LEU 69 HA -0.38 0.12 0.39 -0.75 4.35 3.72 2df8B1 LEU 69 HB2 -0.82 -0.02 0.12 -0.04 1.64 0.88 2df8B1 LEU 69 HB3 -1.11 0.00 -0.06 -0.04 1.64 0.44 2df8B1 LEU 69 HG -0.12 0.14 -0.05 -0.04 1.64 1.57 2df8B1 LEU 69 HD13 -0.26 -0.04 -0.07 -0.04 0.93 0.52 2df8B1 LEU 69 HD23 -0.12 -0.00 -0.23 -0.04 0.89 0.50 2df8B1 TYR 70 H -0.19 0.37 -0.16 -0.55 8.29 7.76 2df8B1 TYR 70 HA -0.08 0.27 1.04 -0.75 4.56 5.04 2df8B1 TYR 70 HB2 -0.04 0.03 0.03 -0.04 3.06 3.05 2df8B1 TYR 70 HB3 -0.05 -0.02 0.09 -0.04 2.98 2.96 2df8B1 TYR 70 HD2 -0.08 0.06 -0.03 -0.04 7.15 7.06 2df8B1 TYR 70 HE2 -0.18 -0.04 -0.04 -0.04 6.85 6.55 2df8B1 SER 71 H 0.04 0.47 -0.08 -0.55 8.46 8.34 2df8B1 SER 71 HA 0.05 0.15 0.77 -0.75 4.49 4.71 2df8B1 SER 71 HB2 0.21 0.01 0.12 -0.04 3.95 4.25 2df8B1 SER 71 HB3 0.07 0.00 0.18 -0.04 3.93 4.14 2df8B1 LYS 72 H -0.06 0.24 -0.07 -0.55 8.42 7.98 2df8B1 LYS 72 HA 0.24 0.06 0.36 -0.75 4.32 4.22 2df8B1 LYS 72 HB2 -0.08 -0.04 0.09 -0.04 1.87 1.81 2df8B1 LYS 72 HB3 -0.37 0.32 0.20 -0.04 1.79 1.89 2df8B1 LYS 72 HG2 -0.15 -0.03 0.01 -0.04 1.46 1.25 2df8B1 LYS 72 HG3 -0.06 -0.01 -0.19 -0.04 1.46 1.15 2df8B1 LYS 72 HD2 -0.48 0.12 0.01 -0.04 1.69 1.31 2df8B1 LYS 72 HD3 -0.16 -0.02 -0.02 -0.04 1.68 1.43 2df8B1 LYS 72 HE2 -0.04 -0.04 -0.06 -0.04 2.99 2.81 2df8B1 LYS 72 HE3 -0.14 -0.02 -0.02 -0.04 2.99 2.77 2df8B1 GLU 73 H 0.00 0.08 -0.30 -0.55 8.60 7.83 2df8B1 GLU 73 HA 0.01 0.09 0.35 -0.75 4.29 3.99 2df8B1 GLU 73 HB2 -0.01 0.01 0.08 -0.04 2.09 2.13 2df8B1 GLU 73 HB3 -0.01 -0.01 0.06 -0.04 1.99 1.98 2df8B1 GLU 73 HG2 -0.01 -0.06 -0.08 -0.04 2.34 2.15 2df8B1 GLU 73 HG3 -0.03 0.05 -0.34 -0.04 2.34 1.97 2df8B1 THR 74 H -0.05 0.37 -0.42 -0.55 8.28 7.63 2df8B1 THR 74 HA -0.12 0.12 0.63 -0.75 4.39 4.27 2df8B1 THR 74 HB -0.33 -0.04 0.14 -0.04 4.32 4.05 2df8B1 THR 74 HG23 -0.09 -0.03 -0.02 -0.04 1.22 1.04 2df8B1 TYR 75 H 0.06 0.50 -0.27 -0.55 8.29 8.03 2df8B1 TYR 75 HA 0.05 0.20 0.92 -0.75 4.56 4.97 2df8B1 TYR 75 HB2 0.07 0.08 0.05 -0.04 3.06 3.22 2df8B1 TYR 75 HB3 0.08 -0.01 -0.09 -0.04 2.98 2.92 2df8B1 TYR 75 HD2 0.06 0.05 -0.05 -0.04 7.15 7.17 2df8B1 TYR 75 HE2 0.06 -0.01 -0.06 -0.04 6.85 6.79 2df8B1 PRO 76 HA 0.08 0.07 0.47 -0.51 4.44 4.55 2df8B1 PRO 76 HB2 0.08 0.03 0.13 -0.04 2.28 2.48 2df8B1 PRO 76 HB3 0.07 0.02 0.07 -0.04 2.02 2.13 2df8B1 PRO 76 HG2 0.13 0.03 0.06 -0.04 2.03 2.21 2df8B1 PRO 76 HG3 0.11 0.02 0.08 -0.04 2.03 2.19 2df8B1 PRO 76 HD2 0.27 0.07 0.15 -0.04 3.68 4.12 2df8B1 PRO 76 HD3 0.11 0.19 0.17 -0.04 3.65 4.07 2df8B1 ILE 77 H 0.12 0.45 -0.03 -0.55 8.25 8.24 2df8B1 ILE 77 HA 0.10 0.08 0.43 -0.75 4.18 4.03 2df8B1 ILE 77 HB 0.12 -0.00 0.06 -0.04 1.89 2.03 2df8B1 ILE 77 HG12 0.14 -0.05 -0.17 -0.04 1.49 1.37 2df8B1 ILE 77 HG13 0.20 0.03 -0.22 -0.04 1.21 1.17 2df8B1 ILE 77 HG23 0.11 0.04 -0.18 -0.04 0.93 0.86 2df8B1 ILE 77 HD13 0.28 -0.01 -0.04 -0.04 0.88 1.07 2df8B1 GLY 78 H 0.07 0.02 0.00 -0.55 8.43 7.97 2df8B1 GLY 78 HA2 0.04 -0.02 0.26 -0.51 4.01 3.78 2df8B1 GLY 78 HA3 0.04 0.07 0.29 -0.51 4.01 3.90 2df8B1 GLU 79 H 0.03 0.06 0.13 -0.55 8.60 8.28 2df8B1 GLU 79 HA 0.03 0.03 0.50 -0.75 4.29 4.10 2df8B1 GLU 79 HB2 0.02 -0.01 0.11 -0.04 2.09 2.17 2df8B1 GLU 79 HB3 0.02 0.04 -0.02 -0.04 1.99 1.98 2df8B1 GLU 79 HG2 0.02 -0.06 0.06 -0.04 2.34 2.32 2df8B1 GLU 79 HG3 0.01 0.01 0.02 -0.04 2.34 2.35 2df8B1 VAL 80 H 0.02 0.14 0.16 -0.55 8.24 8.01 2df8B1 VAL 80 HA 0.00 0.22 0.86 -0.75 4.13 4.45 2df8B1 VAL 80 HB 0.00 -0.06 0.05 -0.04 2.12 2.07 2df8B1 VAL 80 HG13 -0.06 -0.04 -0.23 -0.04 0.97 0.60 2df8B1 VAL 80 HG23 0.02 0.06 -0.20 -0.04 0.95 0.79 2df8B1 GLU 81 H -0.01 0.54 0.27 -0.55 8.60 8.86 2df8B1 GLU 81 HA -0.00 0.10 0.77 -0.75 4.29 4.40 2df8B1 GLU 81 HB2 0.01 0.14 0.18 -0.04 2.09 2.37 2df8B1 GLU 81 HB3 0.00 -0.01 0.12 -0.04 1.99 2.06 2df8B1 GLU 81 HG2 0.00 0.02 0.01 -0.04 2.34 2.34 2df8B1 GLU 81 HG3 0.01 0.01 -0.03 -0.04 2.34 2.29 2df8B1 LEU 82 H -0.04 0.26 0.18 -0.55 8.37 8.23 2df8B1 LEU 82 HA -0.03 0.22 0.60 -0.75 4.35 4.38 2df8B1 LEU 82 HB2 -0.02 0.10 -0.16 -0.04 1.64 1.51 2df8B1 LEU 82 HB3 -0.05 -0.04 -0.04 -0.04 1.64 1.46 2df8B1 LEU 82 HG -0.08 -0.03 -0.44 -0.04 1.64 1.06 2df8B1 LEU 82 HD13 -0.01 0.05 -0.22 -0.04 0.93 0.71 2df8B1 LEU 82 HD23 0.01 -0.00 -0.17 -0.04 0.89 0.68 2df8B1 ALA 83 H -0.07 0.74 0.25 -0.55 8.40 8.77 2df8B1 ALA 83 HA -0.19 0.17 0.98 -0.75 4.34 4.55 2df8B1 ALA 83 HB3 -0.13 0.00 0.00 -0.04 1.41 1.24 2df8B1 VAL 84 H -0.28 0.83 0.37 -0.55 8.24 8.61 2df8B1 VAL 84 HA -0.10 0.32 1.08 -0.75 4.13 4.68 2df8B1 VAL 84 HB -0.31 -0.05 0.15 -0.04 2.12 1.86 2df8B1 VAL 84 HG13 -0.11 -0.02 -0.23 -0.04 0.97 0.57 2df8B1 VAL 84 HG23 -0.17 0.01 -0.21 -0.04 0.95 0.54 2df8B1 GLY 85 H -0.08 0.67 0.31 -0.55 8.43 8.79 2df8B1 GLY 85 HA2 -0.08 0.16 0.97 -0.51 4.01 4.55 2df8B1 GLY 85 HA3 -0.07 0.00 0.30 -0.51 4.01 3.73 2df8B1 ILE 86 H -0.04 0.77 0.39 -0.55 8.25 8.82 2df8B1 ILE 86 HA -0.10 0.23 1.06 -0.75 4.18 4.62 2df8B1 ILE 86 HB -0.01 -0.01 0.18 -0.04 1.89 2.01 2df8B1 ILE 86 HG12 -0.12 0.04 -0.18 -0.04 1.49 1.19 2df8B1 ILE 86 HG13 -0.04 0.07 -0.20 -0.04 1.21 0.99 2df8B1 ILE 86 HG23 0.02 -0.04 -0.10 -0.04 0.93 0.77 2df8B1 ILE 86 HD13 -0.09 -0.00 -0.17 -0.04 0.88 0.58 2df8B1 SER 87 H -0.03 0.87 0.29 -0.55 8.46 9.05 2df8B1 SER 87 HA 0.07 -0.01 0.72 -0.75 4.49 4.51 2df8B1 SER 87 HB2 0.02 0.16 -0.13 -0.04 3.95 3.96 2df8B1 SER 87 HB3 0.01 0.12 0.05 -0.04 3.93 4.07 2df8B1 ARG 88 H 0.15 0.15 0.17 -0.55 8.46 8.37 2df8B1 ARG 88 HA 0.41 0.11 0.43 -0.75 4.34 4.54 2df8B1 ARG 88 HB2 0.08 -0.01 0.12 -0.04 1.90 2.04 2df8B1 ARG 88 HB3 0.07 -0.03 0.17 -0.04 1.80 1.98 2df8B1 ARG 88 HG2 0.05 0.07 -0.20 -0.04 1.67 1.55 2df8B1 ARG 88 HG3 -0.01 0.02 0.03 -0.04 1.67 1.67 2df8B1 ARG 88 HD2 -0.01 0.08 -0.03 -0.04 3.22 3.21 2df8B1 ARG 88 HD3 -0.05 -0.13 -0.01 -0.04 3.22 2.98 2df8B1 SER 89 H 0.07 -0.02 -0.04 -0.55 8.46 7.93 2df8B1 SER 89 HA 0.06 0.25 0.53 -0.75 4.49 4.57 2df8B1 SER 89 HB2 0.04 0.12 -0.01 -0.04 3.95 4.06 2df8B1 SER 89 HB3 0.04 0.15 0.06 -0.04 3.93 4.14 2df8B1 GLY 90 H 0.05 -0.08 -0.21 -0.55 8.43 7.64 2df8B1 GLY 90 HA2 0.02 0.07 0.23 -0.51 4.01 3.82 2df8B1 GLY 90 HA3 0.02 0.21 0.48 -0.51 4.01 4.21 2df8B1 GLU 91 H 0.04 -0.13 -0.20 -0.55 8.60 7.76 2df8B1 GLU 91 HA 0.03 0.25 0.86 -0.75 4.29 4.68 2df8B1 GLU 91 HB2 0.03 -0.04 -0.14 -0.04 2.09 1.90 2df8B1 GLU 91 HB3 0.03 0.05 0.02 -0.04 1.99 2.05 2df8B1 GLU 91 HG2 0.03 0.15 -0.44 -0.04 2.34 2.04 2df8B1 GLU 91 HG3 0.02 0.07 -0.11 -0.04 2.34 2.28 2df8B1 THR 92 H 0.04 -0.12 0.03 -0.55 8.28 7.68 2df8B1 THR 92 HA 0.06 0.22 0.46 -0.75 4.39 4.38 2df8B1 THR 92 HB 0.04 -0.04 0.16 -0.04 4.32 4.45 2df8B1 THR 92 HG23 0.08 -0.01 0.03 -0.04 1.22 1.28 2df8B1 THR 93 H 0.12 0.35 0.35 -0.55 8.28 8.55 2df8B1 THR 93 HA 0.09 0.15 0.33 -0.75 4.39 4.21 2df8B1 THR 93 HB 0.36 -0.00 0.14 -0.04 4.32 4.78 2df8B1 THR 93 HG23 0.16 0.02 -0.04 -0.04 1.22 1.32 2df8B1 GLU 94 H 0.17 0.12 -0.16 -0.55 8.60 8.19 2df8B1 GLU 94 HA 0.01 0.15 0.33 -0.75 4.29 4.02 2df8B1 GLU 94 HB2 0.09 -0.07 0.01 -0.04 2.09 2.08 2df8B1 GLU 94 HB3 0.01 -0.03 -0.10 -0.04 1.99 1.83 2df8B1 GLU 94 HG2 -0.04 0.10 -0.03 -0.04 2.34 2.32 2df8B1 GLU 94 HG3 0.19 -0.02 -0.02 -0.04 2.34 2.45 2df8B1 ILE 95 H 0.04 0.16 -0.29 -0.55 8.25 7.61 2df8B1 ILE 95 HA -0.02 0.08 0.42 -0.75 4.18 3.92 2df8B1 ILE 95 HB 0.01 -0.13 0.01 -0.04 1.89 1.74 2df8B1 ILE 95 HG12 -0.03 0.09 -0.16 -0.04 1.49 1.34 2df8B1 ILE 95 HG13 -0.05 0.01 -0.04 -0.04 1.21 1.09 2df8B1 ILE 95 HG23 0.01 0.10 -0.17 -0.04 0.93 0.83 2df8B1 ILE 95 HD13 -0.02 -0.02 -0.23 -0.04 0.88 0.56 2df8B1 LEU 96 H 0.03 0.34 -0.26 -0.55 8.37 7.93 2df8B1 LEU 96 HA 0.00 0.10 0.34 -0.75 4.35 4.03 2df8B1 LEU 96 HB2 0.03 0.08 0.03 -0.04 1.64 1.74 2df8B1 LEU 96 HB3 0.02 0.06 -0.07 -0.04 1.64 1.60 2df8B1 LEU 96 HG 0.03 0.05 -0.27 -0.04 1.64 1.41 2df8B1 LEU 96 HD13 0.03 -0.01 -0.16 -0.04 0.93 0.74 2df8B1 LEU 96 HD23 0.01 0.02 -0.29 -0.04 0.89 0.59 2df8B1 LEU 97 H 0.01 0.44 -0.15 -0.55 8.37 8.13 2df8B1 LEU 97 HA 0.00 0.08 0.38 -0.75 4.35 4.06 2df8B1 LEU 97 HB2 -0.04 -0.00 0.08 -0.04 1.64 1.64 2df8B1 LEU 97 HB3 -0.05 0.03 -0.05 -0.04 1.64 1.53 2df8B1 LEU 97 HG 0.02 0.05 -0.01 -0.04 1.64 1.66 2df8B1 LEU 97 HD13 -0.04 -0.04 -0.09 -0.04 0.93 0.72 2df8B1 LEU 97 HD23 0.00 0.01 -0.03 -0.04 0.89 0.84 2df8B1 ALA 98 H 0.00 0.30 -0.32 -0.55 8.40 7.84 2df8B1 ALA 98 HA 0.15 0.07 0.35 -0.75 4.34 4.15 2df8B1 ALA 98 HB3 0.00 -0.00 0.05 -0.04 1.41 1.42 2df8B1 LEU 99 H -0.01 0.48 -0.16 -0.55 8.37 8.13 2df8B1 LEU 99 HA -0.03 0.03 0.38 -0.75 4.35 3.97 2df8B1 LEU 99 HB2 -0.02 0.03 0.07 -0.04 1.64 1.68 2df8B1 LEU 99 HB3 -0.02 0.12 -0.02 -0.04 1.64 1.67 2df8B1 LEU 99 HG -0.06 0.00 0.01 -0.04 1.64 1.55 2df8B1 LEU 99 HD13 -0.03 -0.03 -0.14 -0.04 0.93 0.69 2df8B1 LEU 99 HD23 -0.09 -0.01 -0.12 -0.04 0.89 0.64 2df8B1 GLU 100 H 0.01 0.34 -0.34 -0.55 8.60 8.06 2df8B1 GLU 100 HA 0.01 0.13 0.45 -0.75 4.29 4.12 2df8B1 GLU 100 HB2 0.01 -0.05 0.09 -0.04 2.09 2.10 2df8B1 GLU 100 HB3 0.01 -0.02 0.08 -0.04 1.99 2.02 2df8B1 GLU 100 HG2 0.01 0.13 0.15 -0.04 2.34 2.58 2df8B1 GLU 100 HG3 0.01 0.02 -0.14 -0.04 2.34 2.19 2df8B1 LYS 101 H 0.06 0.29 -0.56 -0.55 8.42 7.65 2df8B1 LYS 101 HA 0.02 0.09 0.64 -0.75 4.32 4.31 2df8B1 LYS 101 HB2 0.14 0.14 0.05 -0.04 1.87 2.16 2df8B1 LYS 101 HB3 0.02 -0.09 0.09 -0.04 1.79 1.77 2df8B1 LYS 101 HG2 -0.01 -0.05 -0.04 -0.04 1.46 1.31 2df8B1 LYS 101 HG3 0.01 0.24 0.02 -0.04 1.46 1.68 2df8B1 LYS 101 HD2 -0.08 -0.08 -0.03 -0.04 1.69 1.46 2df8B1 LYS 101 HD3 -0.06 -0.03 -0.02 -0.04 1.68 1.52 2df8B1 LYS 101 HE2 -0.12 0.00 0.02 -0.04 2.99 2.85 2df8B1 LYS 101 HE3 -0.07 -0.04 0.01 -0.04 2.99 2.86 2df8B1 ILE 102 H 0.05 0.34 -0.32 -0.55 8.25 7.77 2df8B1 ILE 102 HA 0.08 0.01 0.77 -0.75 4.18 4.29 2df8B1 ILE 102 HB -0.01 0.15 0.13 -0.04 1.89 2.12 2df8B1 ILE 102 HG12 0.14 -0.04 -0.09 -0.04 1.49 1.46 2df8B1 ILE 102 HG13 0.13 0.18 -0.09 -0.04 1.21 1.39 2df8B1 ILE 102 HG23 -0.02 -0.00 -0.18 -0.04 0.93 0.69 2df8B1 ILE 102 HD13 -0.35 -0.05 -0.15 -0.04 0.88 0.29 2df8B1 ASN 103 H 0.03 0.02 0.18 -0.55 8.53 8.22 2df8B1 ASN 103 HA 0.01 0.24 0.77 -0.75 4.76 5.03 2df8B1 ASN 103 HB2 0.02 -0.06 0.09 -0.04 2.88 2.88 2df8B1 ASN 103 HB3 0.01 -0.03 0.03 -0.04 2.79 2.77 2df8B1 ASN 103 HD21 0.01 0.00 -0.03 -0.04 7.03 6.97 2df8B1 ASN 103 HD22 0.01 -0.05 0.00 -0.04 7.74 7.67 2df8B1 VAL 104 H 0.01 -0.07 0.02 -0.55 8.24 7.65 2df8B1 VAL 104 HA 0.01 0.08 0.47 -0.75 4.13 3.93 2df8B1 VAL 104 HB -0.00 0.04 0.01 -0.04 2.12 2.13 2df8B1 VAL 104 HG13 0.01 0.02 0.08 -0.04 0.97 1.04 2df8B1 VAL 104 HG23 -0.02 0.00 -0.21 -0.04 0.95 0.68 2df8B1 LYS 105 H 0.01 0.13 0.14 -0.55 8.42 8.15 2df8B1 LYS 105 HA 0.03 0.05 0.44 -0.75 4.32 4.09 2df8B1 LYS 105 HB2 0.03 0.01 0.20 -0.04 1.87 2.08 2df8B1 LYS 105 HB3 0.01 0.07 0.20 -0.04 1.79 2.03 2df8B1 LYS 105 HG2 0.07 -0.04 -0.15 -0.04 1.46 1.30 2df8B1 LYS 105 HG3 0.12 -0.01 0.09 -0.04 1.46 1.62 2df8B1 LYS 105 HD2 0.04 0.00 0.06 -0.04 1.69 1.74 2df8B1 LYS 105 HD3 -0.01 0.04 0.02 -0.04 1.68 1.68 2df8B1 LYS 105 HE2 -0.13 -0.04 -0.08 -0.04 2.99 2.70 2df8B1 LYS 105 HE3 0.17 0.02 -0.01 -0.04 2.99 3.12 2df8B1 LYS 106 H 0.04 0.11 0.27 -0.55 8.42 8.29 2df8B1 LYS 106 HA -0.02 0.32 1.15 -0.75 4.32 5.01 2df8B1 LYS 106 HB2 -0.00 -0.07 0.25 -0.04 1.87 2.01 2df8B1 LYS 106 HB3 -0.02 -0.05 0.01 -0.04 1.79 1.69 2df8B1 LYS 106 HG2 -0.05 -0.09 -0.07 -0.04 1.46 1.21 2df8B1 LYS 106 HG3 -0.01 0.28 -0.30 -0.04 1.46 1.38 2df8B1 LYS 106 HD2 -0.03 -0.14 -0.00 -0.04 1.69 1.48 2df8B1 LYS 106 HD3 -0.02 0.08 0.03 -0.04 1.68 1.72 2df8B1 LYS 106 HE2 -0.01 -0.13 0.12 -0.04 2.99 2.93 2df8B1 LYS 106 HE3 -0.01 0.06 0.06 -0.04 2.99 3.06 2df8B1 LEU 107 H -0.03 0.72 0.39 -0.55 8.37 8.91 2df8B1 LEU 107 HA 0.06 0.32 1.00 -0.75 4.35 4.98 2df8B1 LEU 107 HB2 0.04 0.02 -0.13 -0.04 1.64 1.54 2df8B1 LEU 107 HB3 0.01 -0.03 0.04 -0.04 1.64 1.63 2df8B1 LEU 107 HG 0.04 -0.02 -0.44 -0.04 1.64 1.17 2df8B1 LEU 107 HD13 0.06 0.03 -0.31 -0.04 0.93 0.67 2df8B1 LEU 107 HD23 0.17 -0.01 -0.19 -0.04 0.89 0.82 2df8B1 GLY 108 H 0.01 0.57 0.40 -0.55 8.43 8.86 2df8B1 GLY 108 HA2 -0.06 0.26 1.01 -0.51 4.01 4.71 2df8B1 GLY 108 HA3 -0.04 -0.01 0.28 -0.51 4.01 3.72 2df8B1 ILE 109 H -0.13 0.60 0.33 -0.55 8.25 8.50 2df8B1 ILE 109 HA -0.26 0.26 0.93 -0.75 4.18 4.35 2df8B1 ILE 109 HB -0.29 -0.13 0.13 -0.04 1.89 1.56 2df8B1 ILE 109 HG12 -0.09 0.08 -0.13 -0.04 1.49 1.31 2df8B1 ILE 109 HG13 -0.11 0.01 -0.44 -0.04 1.21 0.63 2df8B1 ILE 109 HG23 -0.88 -0.00 -0.07 -0.04 0.93 -0.06 2df8B1 ILE 109 HD13 -0.19 -0.00 -0.14 -0.04 0.88 0.51 2df8B1 THR 110 H -0.31 0.67 0.27 -0.55 8.28 8.36 2df8B1 THR 110 HA -0.05 0.09 0.61 -0.75 4.39 4.29 2df8B1 THR 110 HB -0.04 -0.02 -0.20 -0.04 4.32 4.02 2df8B1 THR 110 HG23 -0.03 -0.02 -0.27 -0.04 1.22 0.86 2df8B1 THR 111 H 0.20 0.47 0.24 -0.55 8.28 8.64 2df8B1 THR 111 HA 0.22 0.34 0.72 -0.75 4.39 4.91 2df8B1 THR 111 HB 0.09 -0.10 -0.03 -0.04 4.32 4.24 2df8B1 THR 111 HG23 0.17 -0.01 0.02 -0.04 1.22 1.36 2df8B1 ARG 112 H 0.06 0.12 -0.13 -0.55 8.46 7.95 2df8B1 ARG 112 HA 0.04 0.14 0.56 -0.75 4.34 4.32 2df8B1 ARG 112 HB2 0.03 0.08 0.01 -0.04 1.90 1.98 2df8B1 ARG 112 HB3 0.04 0.06 -0.24 -0.04 1.80 1.63 2df8B1 ARG 112 HG2 0.06 -0.12 -0.10 -0.04 1.67 1.46 2df8B1 ARG 112 HG3 0.03 0.07 -0.23 -0.04 1.67 1.49 2df8B1 ARG 112 HD2 0.04 -0.03 -0.09 -0.04 3.22 3.10 2df8B1 ARG 112 HD3 0.04 -0.03 -0.00 -0.04 3.22 3.18 2df8B1 GLU 113 H 0.02 0.15 0.08 -0.55 8.60 8.30 2df8B1 GLU 113 HA 0.00 0.03 0.39 -0.75 4.29 3.96 2df8B1 GLU 113 HB2 0.01 0.02 0.10 -0.04 2.09 2.18 2df8B1 GLU 113 HB3 0.01 -0.00 0.06 -0.04 1.99 2.02 2df8B1 GLU 113 HG2 -0.00 0.02 -0.12 -0.04 2.34 2.19 2df8B1 GLU 113 HG3 -0.00 0.03 -0.01 -0.04 2.34 2.32 2df8B1 SER 114 H 0.00 0.14 0.20 -0.55 8.46 8.26 2df8B1 SER 114 HA 0.01 0.17 0.56 -0.75 4.49 4.48 2df8B1 SER 114 HB2 0.02 -0.06 0.10 -0.04 3.95 3.97 2df8B1 SER 114 HB3 0.02 0.23 -0.29 -0.04 3.93 3.85 2df8B1 SER 115 H 0.01 0.22 0.13 -0.55 8.46 8.27 2df8B1 SER 115 HA 0.00 0.10 0.38 -0.75 4.49 4.22 2df8B1 SER 115 HB2 0.02 0.09 0.17 -0.04 3.95 4.18 2df8B1 SER 115 HB3 0.01 0.03 0.01 -0.04 3.93 3.95 2df8B1 LEU 116 H 0.01 0.37 -0.08 -0.55 8.37 8.12 2df8B1 LEU 116 HA -0.01 0.11 0.29 -0.75 4.35 3.98 2df8B1 LEU 116 HB2 -0.00 -0.09 -0.03 -0.04 1.64 1.48 2df8B1 LEU 116 HB3 -0.00 -0.05 0.06 -0.04 1.64 1.61 2df8B1 LEU 116 HG -0.03 0.06 -0.41 -0.04 1.64 1.22 2df8B1 LEU 116 HD13 -0.02 0.01 -0.14 -0.04 0.93 0.73 2df8B1 LEU 116 HD23 -0.03 -0.01 -0.13 -0.04 0.89 0.68 2df8B1 THR 117 H -0.01 0.04 -0.18 -0.55 8.28 7.58 2df8B1 THR 117 HA -0.02 0.06 0.27 -0.75 4.39 3.95 2df8B1 THR 117 HB -0.02 0.09 -0.03 -0.04 4.32 4.32 2df8B1 THR 117 HG23 -0.01 -0.01 -0.09 -0.04 1.22 1.06 2df8B1 ARG 118 H -0.01 0.29 -0.45 -0.55 8.46 7.74 2df8B1 ARG 118 HA -0.02 0.10 0.46 -0.75 4.34 4.12 2df8B1 ARG 118 HB2 -0.01 0.08 0.10 -0.04 1.90 2.03 2df8B1 ARG 118 HB3 -0.01 -0.01 0.04 -0.04 1.80 1.78 2df8B1 ARG 118 HG2 -0.01 0.01 -0.02 -0.04 1.67 1.61 2df8B1 ARG 118 HG3 -0.01 0.01 -0.04 -0.04 1.67 1.59 2df8B1 ARG 118 HD2 -0.01 0.02 -0.03 -0.04 3.22 3.17 2df8B1 ARG 118 HD3 -0.01 -0.03 -0.06 -0.04 3.22 3.09 2df8B1 MET 119 H -0.01 0.32 -0.36 -0.55 8.47 7.87 2df8B1 MET 119 HA -0.02 0.22 0.93 -0.75 4.52 4.90 2df8B1 MET 119 HB2 -0.01 0.01 0.09 -0.04 2.15 2.20 2df8B1 MET 119 HB3 -0.01 -0.06 -0.03 -0.04 2.03 1.89 2df8B1 MET 119 HG2 -0.01 0.04 0.05 -0.04 2.63 2.67 2df8B1 MET 119 HG3 -0.02 0.04 -0.23 -0.04 2.56 2.32 2df8B1 MET 119 HE3 0.00 -0.01 -0.06 -0.04 2.10 1.99 2df8B1 CYS 120 H -0.02 0.25 -0.29 -0.55 8.50 7.88 2df8B1 CYS 120 HA -0.01 0.13 0.84 -0.75 4.58 4.79 2df8B1 CYS 120 HB2 -0.02 -0.02 -0.01 -0.04 2.97 2.88 2df8B1 CYS 120 HB3 0.01 0.14 0.01 -0.04 2.97 3.08 2df8B1 ASP 121 H 0.02 0.33 0.35 -0.55 8.40 8.55 2df8B1 ASP 121 HA -0.13 0.11 0.59 -0.75 4.63 4.45 2df8B1 ASP 121 HB2 0.19 0.03 0.23 -0.04 2.71 3.12 2df8B1 ASP 121 HB3 0.01 -0.01 0.11 -0.04 2.70 2.77 2df8B1 TYR 122 H 0.12 0.42 0.27 -0.55 8.29 8.54 2df8B1 TYR 122 HA -0.02 0.17 0.65 -0.75 4.56 4.61 2df8B1 TYR 122 HB2 -0.01 -0.06 -0.04 -0.04 3.06 2.91 2df8B1 TYR 122 HB3 -0.01 -0.01 0.03 -0.04 2.98 2.94 2df8B1 TYR 122 HD2 -0.01 -0.09 -0.12 -0.04 7.15 6.88 2df8B1 TYR 122 HE2 -0.01 -0.04 0.02 -0.04 6.85 6.78 2df8B1 SER 123 H 0.10 0.30 0.16 -0.55 8.46 8.47 2df8B1 SER 123 HA 0.02 0.14 0.77 -0.75 4.49 4.68 2df8B1 SER 123 HB2 -0.00 0.01 -0.11 -0.04 3.95 3.80 2df8B1 SER 123 HB3 -0.02 -0.04 -0.21 -0.04 3.93 3.62 2df8B1 LEU 124 H -0.04 0.82 0.27 -0.55 8.37 8.88 2df8B1 LEU 124 HA 0.00 0.17 0.74 -0.75 4.35 4.51 2df8B1 LEU 124 HB2 -0.08 -0.05 0.26 -0.04 1.64 1.73 2df8B1 LEU 124 HB3 -0.03 -0.03 -0.01 -0.04 1.64 1.54 2df8B1 LEU 124 HG 0.04 0.01 -0.16 -0.04 1.64 1.50 2df8B1 LEU 124 HD13 0.11 -0.01 -0.14 -0.04 0.93 0.84 2df8B1 LEU 124 HD23 0.02 0.03 -0.13 -0.04 0.89 0.77 2df8B1 VAL 125 H -0.00 0.29 -0.09 -0.55 8.24 7.88 2df8B1 VAL 125 HA -0.02 0.24 0.68 -0.75 4.13 4.28 2df8B1 VAL 125 HB 0.01 0.03 0.05 -0.04 2.12 2.18 2df8B1 VAL 125 HG13 0.03 -0.03 -0.46 -0.04 0.97 0.47 2df8B1 VAL 125 HG23 -0.01 -0.00 -0.32 -0.04 0.95 0.59 2df8B1 VAL 126 H 0.05 0.53 0.12 -0.55 8.24 8.39 2df8B1 VAL 126 HA 0.10 0.20 0.67 -0.75 4.13 4.34 2df8B1 VAL 126 HB 0.46 -0.06 0.07 -0.04 2.12 2.55 2df8B1 VAL 126 HG13 0.16 -0.02 -0.24 -0.04 0.97 0.84 2df8B1 VAL 126 HG23 0.09 0.03 -0.17 -0.04 0.95 0.86 2df8B1 PRO 127 HA 0.07 0.22 0.42 -0.51 4.44 4.64 2df8B1 PRO 127 HB2 0.05 -0.03 0.23 -0.04 2.28 2.49 2df8B1 PRO 127 HB3 0.05 0.08 0.10 -0.04 2.02 2.20 2df8B1 PRO 127 HG2 0.06 -0.03 0.01 -0.04 2.03 2.02 2df8B1 PRO 127 HG3 0.05 0.06 0.07 -0.04 2.03 2.17 2df8B1 PRO 127 HD2 0.07 0.06 0.15 -0.04 3.68 3.92 2df8B1 PRO 127 HD3 0.06 0.37 0.14 -0.04 3.65 4.18 2df8B1 ALA 128 H 0.04 0.64 -0.14 -0.55 8.40 8.40 2df8B1 ALA 128 HA 0.01 0.13 0.57 -0.75 4.34 4.29 2df8B1 ALA 128 HB3 -0.56 -0.03 -0.00 -0.04 1.41 0.78 2df8B1 ILE 129 H 0.07 0.42 -0.32 -0.55 8.25 7.88 2df8B1 ILE 129 HA 0.05 0.01 0.32 -0.75 4.18 3.81 2df8B1 ILE 129 HB 0.06 -0.01 0.02 -0.04 1.89 1.93 2df8B1 ILE 129 HG12 0.06 0.15 -0.04 -0.04 1.49 1.61 2df8B1 ILE 129 HG13 0.04 0.01 -0.01 -0.04 1.21 1.22 2df8B1 ILE 129 HG23 0.04 -0.01 -0.16 -0.04 0.93 0.76 2df8B1 ILE 129 HD13 0.05 0.00 -0.08 -0.04 0.88 0.81 2df8B1 GLU 130 H 0.05 0.23 0.13 -0.55 8.60 8.45 2df8B1 GLU 130 HA 0.06 0.10 0.86 -0.75 4.29 4.56 2df8B1 GLU 130 HB2 0.03 0.02 0.04 -0.04 2.09 2.13 2df8B1 GLU 130 HB3 0.05 0.02 -0.02 -0.04 1.99 2.00 2df8B1 GLU 130 HG2 0.25 0.05 -0.12 -0.04 2.34 2.48 2df8B1 GLU 130 HG3 0.09 0.27 -0.48 -0.04 2.34 2.19 2df8B1 GLU 131 H 0.02 0.11 0.10 -0.55 8.60 8.28 2df8B1 GLU 131 HA 0.02 0.15 0.61 -0.75 4.29 4.31 2df8B1 GLU 131 HB2 0.01 0.01 0.03 -0.04 2.09 2.09 2df8B1 GLU 131 HB3 0.00 -0.05 0.05 -0.04 1.99 1.95 2df8B1 GLU 131 HG2 0.00 0.02 -0.14 -0.04 2.34 2.18 2df8B1 GLU 131 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 2df8B1 SER 132 H 0.01 -0.09 -0.05 -0.55 8.46 7.78 2df8B1 SER 132 HA 0.01 0.14 0.50 -0.75 4.49 4.38 2df8B1 SER 132 HB2 -0.00 -0.12 0.01 -0.04 3.95 3.80 2df8B1 SER 132 HB3 0.01 0.05 0.02 -0.04 3.93 3.96 2df8B1 VAL 133 H 0.01 0.65 0.34 -0.55 8.24 8.70 2df8B1 VAL 133 HA 0.01 0.01 0.45 -0.75 4.13 3.85 2df8B1 VAL 133 HB 0.01 0.12 0.07 -0.04 2.12 2.28 2df8B1 VAL 133 HG13 0.02 -0.02 -0.21 -0.04 0.97 0.71 2df8B1 VAL 133 HG23 0.01 0.01 0.04 -0.04 0.95 0.96 2df8B1 VAL 134 H 0.01 0.09 -0.18 -0.55 8.24 7.62 2df8B1 VAL 134 HA 0.02 0.06 0.64 -0.75 4.13 4.09 2df8B1 VAL 134 HB 0.01 -0.07 0.03 -0.04 2.12 2.06 2df8B1 VAL 134 HG13 0.00 0.02 -0.13 -0.04 0.97 0.82 2df8B1 VAL 134 HG23 0.02 0.03 -0.03 -0.04 0.95 0.93 2df8B1 MET 135 H 0.02 0.11 0.16 -0.55 8.47 8.21 2df8B1 MET 135 HA 0.01 0.04 0.41 -0.75 4.52 4.23 2df8B1 MET 135 HB2 0.03 0.04 0.11 -0.04 2.15 2.29 2df8B1 MET 135 HB3 0.05 -0.02 0.16 -0.04 2.03 2.19 2df8B1 MET 135 HG2 0.08 0.05 -0.27 -0.04 2.63 2.45 2df8B1 MET 135 HG3 -0.04 -0.05 -0.06 -0.04 2.56 2.37 2df8B1 MET 135 HE3 -0.13 -0.01 -0.24 -0.04 2.10 1.68 2df8B1 THR 136 H 0.04 0.03 0.05 -0.55 8.28 7.86 2df8B1 THR 136 HA -0.01 0.29 0.89 -0.75 4.39 4.80 2df8B1 THR 136 HB -0.00 0.04 0.03 -0.04 4.32 4.35 2df8B1 THR 136 HG23 -0.02 0.08 -0.23 -0.04 1.22 1.01 2df8B1 HIS 137 H 0.23 0.28 0.02 -0.55 8.41 8.39 2df8B1 HIS 137 HA 0.00 0.06 0.33 -0.75 4.63 4.27 2df8B1 HIS 137 HB2 -0.01 -0.04 0.05 -0.04 3.26 3.22 2df8B1 HIS 137 HB3 -0.03 0.24 0.12 -0.04 3.20 3.48 2df8B1 HIS 137 HD2 -0.00 0.06 -0.20 -0.04 6.97 6.77 2df8B1 HIS 137 HE1 -0.03 0.30 -0.33 -0.04 7.75 7.65 2df8B1 SER 138 H -0.14 0.04 -0.36 -0.55 8.46 7.45 2df8B1 SER 138 HA -0.55 0.12 0.44 -0.75 4.49 3.74 2df8B1 SER 138 HB2 -0.97 0.01 0.02 -0.04 3.95 2.98 2df8B1 SER 138 HB3 -0.40 0.32 0.09 -0.04 3.93 3.90 2df8B1 PHE 139 H 0.01 0.37 -0.30 -0.55 8.34 7.87 2df8B1 PHE 139 HA -0.12 0.03 0.34 -0.75 4.62 4.12 2df8B1 PHE 139 HB2 -0.08 -0.04 -0.02 -0.04 3.15 2.97 2df8B1 PHE 139 HB3 -0.06 0.13 0.05 -0.04 3.06 3.15 2df8B1 PHE 139 HD2 -0.02 -0.02 -0.29 -0.04 7.28 6.91 2df8B1 PHE 139 HE2 -0.07 0.03 -0.12 -0.04 7.38 7.18 2df8B1 PHE 139 HZ -0.10 0.04 -0.28 -0.04 7.32 6.94 2df8B1 THR 140 H 0.18 0.22 -0.19 -0.55 8.28 7.94 2df8B1 THR 140 HA 0.30 0.05 0.34 -0.75 4.39 4.32 2df8B1 THR 140 HB 0.11 0.10 0.06 -0.04 4.32 4.54 2df8B1 THR 140 HG23 0.12 0.01 -0.03 -0.04 1.22 1.28 2df8B1 SER 141 H 0.00 0.53 -0.20 -0.55 8.46 8.24 2df8B1 SER 141 HA 0.16 0.03 0.33 -0.75 4.49 4.26 2df8B1 SER 141 HB2 -0.09 0.00 0.08 -0.04 3.95 3.90 2df8B1 SER 141 HB3 0.08 0.04 -0.03 -0.04 3.93 3.98 2df8B1 PHE 142 H 0.06 0.63 -0.18 -0.55 8.34 8.30 2df8B1 PHE 142 HA 0.02 0.02 0.37 -0.75 4.62 4.28 2df8B1 PHE 142 HB2 -0.09 0.10 0.14 -0.04 3.15 3.26 2df8B1 PHE 142 HB3 -0.06 -0.05 -0.09 -0.04 3.06 2.82 2df8B1 PHE 142 HD2 -0.05 -0.07 -0.11 -0.04 7.28 7.01 2df8B1 PHE 142 HE2 -0.02 0.02 -0.18 -0.04 7.38 7.16 2df8B1 PHE 142 HZ -0.01 -0.08 -0.21 -0.04 7.32 6.98 2df8B1 TYR 143 H 0.23 0.52 -0.22 -0.55 8.29 8.27 2df8B1 TYR 143 HA 0.02 0.01 0.30 -0.75 4.56 4.13 2df8B1 TYR 143 HB2 -0.07 0.02 0.06 -0.04 3.06 3.03 2df8B1 TYR 143 HB3 0.11 0.11 0.11 -0.04 2.98 3.26 2df8B1 TYR 143 HD2 0.04 -0.01 -0.08 -0.04 7.15 7.06 2df8B1 TYR 143 HE2 0.04 0.05 -0.07 -0.04 6.85 6.83 2df8B1 PHE 144 H 0.31 0.51 -0.18 -0.55 8.34 8.42 2df8B1 PHE 144 HA -0.20 -0.00 0.34 -0.75 4.62 4.01 2df8B1 PHE 144 HB2 0.06 0.04 0.10 -0.04 3.15 3.30 2df8B1 PHE 144 HB3 0.03 0.09 0.11 -0.04 3.06 3.25 2df8B1 PHE 144 HD2 -0.02 0.03 -0.03 -0.04 7.28 7.22 2df8B1 PHE 144 HE2 -0.03 -0.03 -0.06 -0.04 7.38 7.22 2df8B1 PHE 144 HZ -0.04 -0.05 -0.17 -0.04 7.32 7.02 2df8B1 ALA 145 H 0.12 0.55 -0.16 -0.55 8.40 8.36 2df8B1 ALA 145 HA -0.20 0.03 0.34 -0.75 4.34 3.75 2df8B1 ALA 145 HB3 0.07 0.01 0.10 -0.04 1.41 1.54 2df8B1 TYR 146 H 0.05 0.58 -0.14 -0.55 8.29 8.22 2df8B1 TYR 146 HA -0.12 0.05 0.39 -0.75 4.56 4.14 2df8B1 TYR 146 HB2 -0.07 0.00 0.03 -0.04 3.06 2.98 2df8B1 TYR 146 HB3 -0.13 0.06 0.03 -0.04 2.98 2.91 2df8B1 TYR 146 HD2 -0.07 -0.00 -0.18 -0.04 7.15 6.86 2df8B1 TYR 146 HE2 0.05 0.04 -0.15 -0.04 6.85 6.75 2df8B1 LEU 147 H -0.29 0.65 -0.12 -0.55 8.37 8.07 2df8B1 LEU 147 HA -0.26 0.02 0.35 -0.75 4.35 3.71 2df8B1 LEU 147 HB2 -0.72 0.06 0.04 -0.04 1.64 0.99 2df8B1 LEU 147 HB3 -0.46 0.04 0.10 -0.04 1.64 1.29 2df8B1 LEU 147 HG -0.21 -0.03 -0.23 -0.04 1.64 1.14 2df8B1 LEU 147 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.81 2df8B1 LEU 147 HD23 -0.12 -0.03 -0.23 -0.04 0.89 0.46 2df8B1 GLN 148 H -0.68 0.62 -0.16 -0.55 8.47 7.70 2df8B1 GLN 148 HA -0.69 -0.05 0.42 -0.75 4.36 3.29 2df8B1 GLN 148 HB2 -1.14 0.19 0.18 -0.04 2.15 1.34 2df8B1 GLN 148 HB3 -2.78 -0.01 0.01 -0.04 2.02 -0.80 2df8B1 GLN 148 HG2 -1.47 0.05 0.06 -0.04 2.40 1.00 2df8B1 GLN 148 HG3 -1.14 -0.04 0.01 -0.04 2.39 1.18 2df8B1 GLN 148 HE21 -0.04 0.24 0.12 -0.04 6.97 7.25 2df8B1 GLN 148 HE22 -0.13 -0.03 0.04 -0.04 7.69 7.52 2df8B1 LEU 149 H -0.47 0.42 -0.20 -0.55 8.37 7.57 2df8B1 LEU 149 HA 0.13 0.04 0.43 -0.75 4.35 4.19 2df8B1 LEU 149 HB2 -0.04 0.01 0.12 -0.04 1.64 1.69 2df8B1 LEU 149 HB3 -0.42 0.08 0.12 -0.04 1.64 1.39 2df8B1 LEU 149 HG -0.16 -0.03 -0.13 -0.04 1.64 1.28 2df8B1 LEU 149 HD13 0.08 0.05 0.07 -0.04 0.93 1.08 2df8B1 LEU 149 HD23 -0.10 -0.02 -0.12 -0.04 0.89 0.61 2df8B1 LEU 150 H -0.49 0.58 -0.16 -0.55 8.37 7.76 2df8B1 LEU 150 HA -0.47 0.04 0.43 -0.75 4.35 3.59 2df8B1 LEU 150 HB2 -0.53 -0.01 0.03 -0.04 1.64 1.09 2df8B1 LEU 150 HB3 -0.31 0.02 0.11 -0.04 1.64 1.42 2df8B1 LEU 150 HG -0.62 0.03 -0.22 -0.04 1.64 0.79 2df8B1 LEU 150 HD13 -0.51 -0.00 -0.06 -0.04 0.93 0.32 2df8B1 LEU 150 HD23 0.05 -0.02 -0.18 -0.04 0.89 0.70 2df8B1 ARG 151 H -0.31 0.64 -0.04 -0.55 8.46 8.21 2df8B1 ARG 151 HA -0.30 0.02 0.37 -0.75 4.34 3.68 2df8B1 ARG 151 HB2 -0.23 0.05 0.11 -0.04 1.90 1.79 2df8B1 ARG 151 HB3 -0.16 0.07 -0.14 -0.04 1.80 1.53 2df8B1 ARG 151 HG2 -0.36 -0.04 -0.01 -0.04 1.67 1.22 2df8B1 ARG 151 HG3 -0.22 0.12 0.04 -0.04 1.67 1.57 2df8B1 ARG 151 HD2 -0.05 -0.16 -0.08 -0.04 3.22 2.89 2df8B1 ARG 151 HD3 -0.18 -0.08 -0.08 -0.04 3.22 2.83 2df8B1 TYR 152 H -0.03 0.53 -0.20 -0.55 8.29 8.04 2df8B1 TYR 152 HA -0.01 0.10 0.39 -0.75 4.56 4.28 2df8B1 TYR 152 HB2 0.18 -0.01 0.12 -0.04 3.06 3.31 2df8B1 TYR 152 HB3 0.09 0.10 0.19 -0.04 2.98 3.32 2df8B1 TYR 152 HD2 0.06 0.06 0.00 -0.04 7.15 7.23 2df8B1 TYR 152 HE2 -0.02 0.03 -0.09 -0.04 6.85 6.73 2df8B1 SER 153 H 0.01 0.57 -0.06 -0.55 8.46 8.44 2df8B1 SER 153 HA -0.05 0.00 0.47 -0.75 4.49 4.16 2df8B1 SER 153 HB2 -0.09 0.09 0.19 -0.04 3.95 4.11 2df8B1 SER 153 HB3 0.07 0.10 0.15 -0.04 3.93 4.21 2df8B1 TYR 154 H 0.03 0.42 -0.34 -0.55 8.29 7.85 2df8B1 TYR 154 HA -0.07 0.11 0.68 -0.75 4.56 4.52 2df8B1 TYR 154 HB2 -0.13 0.04 0.12 -0.04 3.06 3.05 2df8B1 TYR 154 HB3 -0.07 -0.04 0.18 -0.04 2.98 3.00 2df8B1 TYR 154 HD2 -0.00 0.01 -0.28 -0.04 7.15 6.84 2df8B1 TYR 154 HE2 0.05 0.06 -0.20 -0.04 6.85 6.72 2df8B1 GLY 155 H -0.06 0.42 -0.46 -0.55 8.43 7.78 2df8B1 GLY 155 HA2 -0.10 0.00 0.29 -0.51 4.01 3.69 2df8B1 GLY 155 HA3 -0.05 -0.01 0.44 -0.51 4.01 3.88 2df8B1 LEU 156 H -0.05 0.67 -0.04 -0.55 8.37 8.41 2df8B1 LEU 156 HA -0.03 0.12 0.80 -0.75 4.35 4.49 2df8B1 LEU 156 HB2 -0.13 -0.05 0.02 -0.04 1.64 1.44 2df8B1 LEU 156 HB3 -0.08 -0.05 0.04 -0.04 1.64 1.51 2df8B1 LEU 156 HG -0.06 0.15 -0.16 -0.04 1.64 1.53 2df8B1 LEU 156 HD13 -0.38 -0.04 0.01 -0.04 0.93 0.47 2df8B1 LEU 156 HD23 -0.02 -0.00 -0.02 -0.04 0.89 0.81 2df8B1 PRO 157 HA 0.04 0.11 0.44 -0.51 4.44 4.52 2df8B1 PRO 157 HB2 0.02 0.05 0.01 -0.04 2.28 2.32 2df8B1 PRO 157 HB3 0.02 0.01 0.10 -0.04 2.02 2.10 2df8B1 PRO 157 HG2 0.01 -0.04 0.03 -0.04 2.03 1.99 2df8B1 PRO 157 HG3 0.01 -0.01 0.07 -0.04 2.03 2.06 2df8B1 PRO 157 HD2 -0.01 0.05 0.21 -0.04 3.68 3.89 2df8B1 PRO 157 HD3 -0.00 0.17 0.19 -0.04 3.65 3.96 2df8B1 PRO 158 HA -0.05 0.06 0.49 -0.51 4.44 4.43 2df8B1 PRO 158 HB2 0.07 0.05 0.04 -0.04 2.28 2.40 2df8B1 PRO 158 HB3 0.14 0.07 0.12 -0.04 2.02 2.30 2df8B1 PRO 158 HG2 0.06 -0.04 0.03 -0.04 2.03 2.04 2df8B1 PRO 158 HG3 0.09 0.03 0.06 -0.04 2.03 2.17 2df8B1 PRO 158 HD2 0.06 0.04 0.20 -0.04 3.68 3.94 2df8B1 PRO 158 HD3 0.11 0.20 0.18 -0.04 3.65 4.10 2df8B1 LEU 159 H -0.09 0.10 0.16 -0.55 8.37 7.99 2df8B1 LEU 159 HA 0.05 0.11 0.56 -0.75 4.35 4.32 2df8B1 LEU 159 HB2 0.13 -0.00 0.00 -0.04 1.64 1.73 2df8B1 LEU 159 HB3 0.19 -0.07 -0.02 -0.04 1.64 1.71 2df8B1 LEU 159 HG -0.05 0.11 -0.01 -0.04 1.64 1.65 2df8B1 LEU 159 HD13 0.04 -0.00 -0.08 -0.04 0.93 0.85 2df8B1 LEU 159 HD23 0.06 -0.00 -0.02 -0.04 0.89 0.89 2df8B1 ASN 160 H 0.08 0.14 0.11 -0.55 8.53 8.31 2df8B1 ASN 160 HA 0.08 0.19 0.66 -0.75 4.76 4.94 2df8B1 ASN 160 HB2 0.05 0.16 0.11 -0.04 2.88 3.15 2df8B1 ASN 160 HB3 0.04 -0.06 0.23 -0.04 2.79 2.96 2df8B1 ASN 160 HD21 0.03 0.04 0.01 -0.04 7.03 7.07 2df8B1 ASN 160 HD22 0.03 0.10 0.02 -0.04 7.74 7.85 2df8B1 ALA 161 H 0.15 0.36 0.14 -0.55 8.40 8.51 2df8B1 ALA 161 HA -0.08 0.06 0.31 -0.75 4.34 3.88 2df8B1 ALA 161 HB3 0.19 0.05 0.05 -0.04 1.41 1.66 2df8B1 GLY 162 H 0.03 0.13 -0.17 -0.55 8.43 7.88 2df8B1 GLY 162 HA2 -0.01 0.10 0.40 -0.51 4.01 3.99 2df8B1 GLY 162 HA3 0.01 0.10 0.26 -0.51 4.01 3.87 2df8B1 GLU 163 H 0.01 0.12 -0.24 -0.55 8.60 7.94 2df8B1 GLU 163 HA -0.00 0.09 0.40 -0.75 4.29 4.02 2df8B1 GLU 163 HB2 0.01 -0.02 0.10 -0.04 2.09 2.15 2df8B1 GLU 163 HB3 0.01 0.08 0.12 -0.04 1.99 2.17 2df8B1 GLU 163 HG2 0.01 0.01 -0.15 -0.04 2.34 2.17 2df8B1 GLU 163 HG3 0.01 0.02 0.03 -0.04 2.34 2.36 2df8B1 ILE 164 H -0.06 0.42 -0.15 -0.55 8.25 7.91 2df8B1 ILE 164 HA -0.05 0.08 0.43 -0.75 4.18 3.89 2df8B1 ILE 164 HB -0.36 0.06 0.07 -0.04 1.89 1.63 2df8B1 ILE 164 HG12 0.01 -0.00 -0.04 -0.04 1.49 1.42 2df8B1 ILE 164 HG13 -0.01 0.03 0.01 -0.04 1.21 1.20 2df8B1 ILE 164 HG23 -0.21 0.00 -0.11 -0.04 0.93 0.57 2df8B1 ILE 164 HD13 0.14 -0.02 -0.11 -0.04 0.88 0.86 2df8B1 SER 165 H -0.12 0.62 -0.10 -0.55 8.46 8.32 2df8B1 SER 165 HA -0.09 0.01 0.45 -0.75 4.49 4.10 2df8B1 SER 165 HB2 -0.09 -0.00 0.13 -0.04 3.95 3.95 2df8B1 SER 165 HB3 -0.05 0.06 0.17 -0.04 3.93 4.07 2df8B1 LYS 166 H -0.03 0.57 -0.17 -0.55 8.42 8.24 2df8B1 LYS 166 HA -0.02 0.01 0.44 -0.75 4.32 4.00 2df8B1 LYS 166 HB2 -0.01 0.12 0.13 -0.04 1.87 2.07 2df8B1 LYS 166 HB3 -0.01 -0.04 0.06 -0.04 1.79 1.76 2df8B1 LYS 166 HG2 -0.01 -0.06 0.04 -0.04 1.46 1.39 2df8B1 LYS 166 HG3 -0.01 0.32 0.15 -0.04 1.46 1.88 2df8B1 LYS 166 HD2 -0.00 -0.03 -0.06 -0.04 1.69 1.56 2df8B1 LYS 166 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.61 2df8B1 LYS 166 HE2 -0.00 -0.08 -0.11 -0.04 2.99 2.76 2df8B1 LYS 166 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.88 2df8B1 ALA 167 H -0.02 0.34 -0.43 -0.55 8.40 7.74 2df8B1 ALA 167 HA -0.00 0.03 0.46 -0.75 4.34 4.08 2df8B1 ALA 167 HB3 -0.00 0.07 0.11 -0.04 1.41 1.54 2df8B1 THR 168 H -0.02 0.44 -0.20 -0.55 8.28 7.95 2df8B1 THR 168 HA 0.00 0.05 0.51 -0.75 4.39 4.19 2df8B1 THR 168 HB 0.01 -0.07 0.03 -0.04 4.32 4.24 2df8B1 THR 168 HG23 -0.01 0.05 -0.09 -0.04 1.22 1.14 2df8B1 GLU 169 H -0.01 0.35 -0.32 -0.55 8.60 8.08 2df8B1 GLU 169 HA -0.00 0.02 0.48 -0.75 4.29 4.04 2df8B1 GLU 169 HB2 -0.01 0.20 0.15 -0.04 2.09 2.38 2df8B1 GLU 169 HB3 -0.01 -0.04 0.07 -0.04 1.99 1.97 2df8B1 GLU 169 HG2 -0.01 -0.06 0.04 -0.04 2.34 2.27 2df8B1 GLU 169 HG3 -0.01 0.26 0.11 -0.04 2.34 2.65 2df8B1 LYS 170 H 0.00 0.38 -0.27 -0.55 8.42 7.98 2df8B1 LYS 170 HA -0.01 0.02 0.45 -0.75 4.32 4.02 2df8B1 LYS 170 HB2 0.02 0.24 0.23 -0.04 1.87 2.32 2df8B1 LYS 170 HB3 0.03 -0.02 0.08 -0.04 1.79 1.84 2df8B1 LYS 170 HG2 -0.00 0.21 0.12 -0.04 1.46 1.75 2df8B1 LYS 170 HG3 0.00 -0.04 0.06 -0.04 1.46 1.44 2df8B1 LYS 170 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.59 2df8B1 LYS 170 HD3 -0.02 -0.03 0.00 -0.04 1.68 1.60 2df8B1 LYS 170 HE2 -0.02 -0.00 0.02 -0.04 2.99 2.94 2df8B1 LYS 170 HE3 -0.03 0.02 0.06 -0.04 2.99 2.99 2df8B1 SER 171 H 0.04 0.30 -0.18 -0.55 8.46 8.08 2df8B1 SER 171 HA 0.17 0.05 0.40 -0.75 4.49 4.35 2df8B1 SER 171 HB2 0.03 0.11 0.18 -0.04 3.95 4.22 2df8B1 SER 171 HB3 0.02 -0.09 0.04 -0.04 3.93 3.85 2df8B1 LEU 172 H 0.04 0.45 -0.27 -0.55 8.37 8.05 2df8B1 LEU 172 HA 0.06 -0.00 0.37 -0.75 4.35 4.02 2df8B1 LEU 172 HB2 0.01 0.18 0.15 -0.04 1.64 1.94 2df8B1 LEU 172 HB3 0.01 -0.07 0.10 -0.04 1.64 1.64 2df8B1 LEU 172 HG 0.01 0.18 0.10 -0.04 1.64 1.89 2df8B1 LEU 172 HD13 -0.01 -0.03 0.07 -0.04 0.93 0.91 2df8B1 LEU 172 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.79 2df8B1 GLU 173 H 0.02 0.42 -0.47 -0.55 8.60 8.01 2df8B1 GLU 173 HA -0.04 0.01 0.48 -0.75 4.29 3.99 2df8B1 GLU 173 HB2 -0.18 0.27 0.14 -0.04 2.09 2.28 2df8B1 GLU 173 HB3 -0.19 -0.08 0.09 -0.04 1.99 1.78 2df8B1 GLU 173 HG2 -0.06 -0.06 0.06 -0.04 2.34 2.24 2df8B1 GLU 173 HG3 -0.05 0.16 0.11 -0.04 2.34 2.53 2df8B1 TYR 174 H 0.17 0.53 -0.39 -0.55 8.29 8.05 2df8B1 TYR 174 HA 0.04 0.07 0.61 -0.75 4.56 4.52 2df8B1 TYR 174 HB2 0.03 0.32 0.14 -0.04 3.06 3.50 2df8B1 TYR 174 HB3 0.11 -0.12 0.12 -0.04 2.98 3.05 2df8B1 TYR 174 HD2 -0.02 0.05 0.10 -0.04 7.15 7.24 2df8B1 TYR 174 HE2 -0.16 0.09 0.06 -0.04 6.85 6.80 2df8B1 GLU 175 H 0.08 0.49 -0.47 -0.55 8.60 8.16 2df8B1 GLU 175 HA 0.10 0.02 0.32 -0.75 4.29 3.97 2df8B1 GLU 175 HB2 0.08 0.11 0.15 -0.04 2.09 2.39 2df8B1 GLU 175 HB3 0.04 0.01 0.12 -0.04 1.99 2.12 2df8B1 GLU 175 HG2 0.01 -0.01 -0.26 -0.04 2.34 2.04 2df8B1 GLU 175 HG3 0.25 -0.04 0.01 -0.04 2.34 2.52 2df8B1 ARG 176 H 0.02 0.23 -0.11 -0.55 8.46 8.04 2df8B1 ARG 176 HA -0.10 0.07 0.45 -0.75 4.34 4.01 2df8B1 ARG 176 HB2 0.01 0.05 0.10 -0.04 1.90 2.01 2df8B1 ARG 176 HB3 0.00 0.03 -0.01 -0.04 1.80 1.78 2df8B1 ARG 176 HG2 -0.03 0.02 0.03 -0.04 1.67 1.66 2df8B1 ARG 176 HG3 -0.02 -0.04 0.03 -0.04 1.67 1.60 2df8B1 ARG 176 HD2 -0.01 0.04 0.05 -0.04 3.22 3.25 2df8B1 ARG 176 HD3 -0.01 0.01 0.02 -0.04 3.22 3.20 2df8B1 TYR 177 H 0.17 0.17 -0.24 -0.55 8.29 7.84 2df8B1 TYR 177 HA 0.01 0.06 0.44 -0.75 4.56 4.32 2df8B1 TYR 177 HB2 0.07 -0.01 0.12 -0.04 3.06 3.20 2df8B1 TYR 177 HB3 0.18 0.13 0.16 -0.04 2.98 3.41 2df8B1 TYR 177 HD2 0.12 -0.00 -0.01 -0.04 7.15 7.21 2df8B1 TYR 177 HE2 0.10 -0.01 -0.06 -0.04 6.85 6.84 2df8B1 ILE 178 H 0.10 0.63 -0.12 -0.55 8.25 8.30 2df8B1 ILE 178 HA -0.17 0.01 0.40 -0.75 4.18 3.66 2df8B1 ILE 178 HB 0.04 0.13 0.07 -0.04 1.89 2.09 2df8B1 ILE 178 HG12 0.03 -0.05 -0.03 -0.04 1.49 1.39 2df8B1 ILE 178 HG13 0.18 0.14 0.02 -0.04 1.21 1.50 2df8B1 ILE 178 HG23 0.06 -0.02 -0.23 -0.04 0.93 0.69 2df8B1 ILE 178 HD13 0.09 -0.01 -0.09 -0.04 0.88 0.82 2df8B1 ARG 179 H -0.20 0.48 -0.18 -0.55 8.46 8.00 2df8B1 ARG 179 HA -0.32 0.02 0.40 -0.75 4.34 3.69 2df8B1 ARG 179 HB2 -0.63 0.07 0.15 -0.04 1.90 1.45 2df8B1 ARG 179 HB3 -0.24 0.11 0.11 -0.04 1.80 1.74 2df8B1 ARG 179 HG2 -0.21 0.01 -0.04 -0.04 1.67 1.39 2df8B1 ARG 179 HG3 -0.58 -0.01 0.05 -0.04 1.67 1.08 2df8B1 ARG 179 HD2 -0.50 -0.03 -0.02 -0.04 3.22 2.63 2df8B1 ARG 179 HD3 -0.17 -0.01 -0.01 -0.04 3.22 2.99 2df8B1 GLU 180 H -0.14 0.41 -0.30 -0.55 8.60 8.03 2df8B1 GLU 180 HA -0.07 0.01 0.40 -0.75 4.29 3.88 2df8B1 GLU 180 HB2 -0.04 0.10 0.18 -0.04 2.09 2.28 2df8B1 GLU 180 HB3 -0.12 0.08 0.06 -0.04 1.99 1.97 2df8B1 GLU 180 HG2 -0.01 -0.02 0.04 -0.04 2.34 2.31 2df8B1 GLU 180 HG3 0.03 -0.04 0.01 -0.04 2.34 2.31 2df8B1 ILE 181 H -0.29 0.40 -0.19 -0.55 8.25 7.62 2df8B1 ILE 181 HA -0.35 0.01 0.40 -0.75 4.18 3.48 2df8B1 ILE 181 HB -0.29 0.14 0.15 -0.04 1.89 1.84 2df8B1 ILE 181 HG12 -1.02 -0.04 0.00 -0.04 1.49 0.39 2df8B1 ILE 181 HG13 -0.72 0.30 0.10 -0.04 1.21 0.85 2df8B1 ILE 181 HG23 -0.65 -0.01 -0.13 -0.04 0.93 0.11 2df8B1 ILE 181 HD13 -0.45 -0.04 -0.08 -0.04 0.88 0.27 2df8B1 VAL 182 H -0.10 0.43 -0.16 -0.55 8.24 7.85 2df8B1 VAL 182 HA 0.02 0.08 0.34 -0.75 4.13 3.81 2df8B1 VAL 182 HB -0.05 0.09 0.08 -0.04 2.12 2.21 2df8B1 VAL 182 HG13 -0.11 0.03 -0.20 -0.04 0.97 0.65 2df8B1 VAL 182 HG23 0.04 -0.01 -0.03 -0.04 0.95 0.91 2df8B1 GLU 183 H -0.06 0.35 -0.29 -0.55 8.60 8.05 2df8B1 GLU 183 HA -0.04 0.07 0.49 -0.75 4.29 4.06 2df8B1 GLU 183 HB2 -0.04 0.01 0.15 -0.04 2.09 2.18 2df8B1 GLU 183 HB3 -0.02 -0.07 -0.01 -0.04 1.99 1.85 2df8B1 GLU 183 HG2 -0.06 0.14 0.02 -0.04 2.34 2.40 2df8B1 GLU 183 HG3 -0.04 -0.11 -0.03 -0.04 2.34 2.12 2df8B1 SER 184 H 0.01 0.61 -0.07 -0.55 8.46 8.47 2df8B1 SER 184 HA 0.07 0.08 0.65 -0.75 4.49 4.53 2df8B1 SER 184 HB2 0.11 -0.09 0.09 -0.04 3.95 4.02 2df8B1 SER 184 HB3 0.06 -0.07 0.08 -0.04 3.93 3.95 2df8B1 PHE 185 H 0.16 0.55 -0.20 -0.55 8.34 8.30 2df8B1 PHE 185 HA 0.08 0.10 0.82 -0.75 4.62 4.87 2df8B1 PHE 185 HB2 0.20 -0.02 -0.10 -0.04 3.15 3.19 2df8B1 PHE 185 HB3 0.11 0.04 0.13 -0.04 3.06 3.30 2df8B1 PHE 185 HD2 0.09 -0.02 -0.04 -0.04 7.28 7.27 2df8B1 PHE 185 HE2 0.02 0.05 -0.14 -0.04 7.38 7.26 2df8B1 PHE 185 HZ 0.06 0.05 -0.34 -0.04 7.32 7.05 2df8B1 ASP 186 H 0.03 0.14 -0.05 -0.55 8.40 7.97 2df8B1 ASP 186 HA -0.32 0.19 0.55 -0.75 4.63 4.30 2df8B1 ASP 186 HB2 -0.07 0.03 0.08 -0.04 2.71 2.71 2df8B1 ASP 186 HB3 -0.07 -0.07 0.19 -0.04 2.70 2.71 2df8B1 PHE 187 H -0.58 0.40 0.05 -0.55 8.34 7.66 2df8B1 PHE 187 HA -0.59 0.05 0.39 -0.75 4.62 3.72 2df8B1 PHE 187 HB2 -0.23 0.07 0.13 -0.04 3.15 3.09 2df8B1 PHE 187 HB3 -1.05 -0.05 -0.10 -0.04 3.06 1.83 2df8B1 PHE 187 HD2 -0.14 0.15 -0.12 -0.04 7.28 7.14 2df8B1 PHE 187 HE2 -0.27 -0.04 -0.11 -0.04 7.38 6.92 2df8B1 PHE 187 HZ -0.23 -0.05 -0.08 -0.04 7.32 6.92 2df8B1 GLN 188 H 0.01 0.63 0.44 -0.55 8.47 9.01 2df8B1 GLN 188 HA 0.06 0.19 0.87 -0.75 4.36 4.72 2df8B1 GLN 188 HB2 -0.03 -0.05 0.12 -0.04 2.15 2.15 2df8B1 GLN 188 HB3 -0.01 -0.06 0.14 -0.04 2.02 2.06 2df8B1 GLN 188 HG2 -0.02 0.07 0.07 -0.04 2.40 2.48 2df8B1 GLN 188 HG3 0.01 -0.09 0.05 -0.04 2.39 2.32 2df8B1 GLN 188 HE21 -0.05 -0.06 -0.09 -0.04 6.97 6.73 2df8B1 GLN 188 HE22 -0.08 0.43 -0.18 -0.04 7.69 7.82 2df8B1 ASN 189 H 0.04 0.35 0.30 -0.55 8.53 8.68 2df8B1 ASN 189 HA -0.46 0.25 0.59 -0.75 4.76 4.38 2df8B1 ASN 189 HB2 -1.35 0.03 0.17 -0.04 2.88 1.69 2df8B1 ASN 189 HB3 -0.75 0.04 -0.07 -0.04 2.79 1.97 2df8B1 ASN 189 HD21 -0.68 0.26 -0.06 -0.04 7.03 6.51 2df8B1 ASN 189 HD22 -1.88 -0.05 -0.08 -0.04 7.74 5.69 2df8B1 ILE 190 H -0.16 0.51 0.37 -0.55 8.25 8.43 2df8B1 ILE 190 HA -0.24 0.26 0.96 -0.75 4.18 4.40 2df8B1 ILE 190 HB -0.00 0.07 -0.24 -0.04 1.89 1.67 2df8B1 ILE 190 HG12 -0.87 -0.09 -0.21 -0.04 1.49 0.28 2df8B1 ILE 190 HG13 -0.59 0.23 0.07 -0.04 1.21 0.88 2df8B1 ILE 190 HG23 0.23 0.00 -0.08 -0.04 0.93 1.03 2df8B1 ILE 190 HD13 -0.59 -0.02 -0.14 -0.04 0.88 0.09 2df8B1 ILE 191 H -0.37 0.56 0.38 -0.55 8.25 8.27 2df8B1 ILE 191 HA -0.11 0.21 1.03 -0.75 4.18 4.56 2df8B1 ILE 191 HB -0.26 -0.05 0.06 -0.04 1.89 1.59 2df8B1 ILE 191 HG12 0.02 0.02 -0.18 -0.04 1.49 1.32 2df8B1 ILE 191 HG13 -0.17 -0.03 -0.43 -0.04 1.21 0.54 2df8B1 ILE 191 HG23 0.08 -0.02 -0.31 -0.04 0.93 0.64 2df8B1 ILE 191 HD13 0.05 0.00 -0.22 -0.04 0.88 0.67 2df8B1 PHE 192 H 0.06 0.77 0.42 -0.55 8.34 9.02 2df8B1 PHE 192 HA -0.09 0.22 1.02 -0.75 4.62 5.01 2df8B1 PHE 192 HB2 -0.12 0.05 0.23 -0.04 3.15 3.26 2df8B1 PHE 192 HB3 -0.10 -0.06 0.09 -0.04 3.06 2.94 2df8B1 PHE 192 HD2 -0.07 0.06 -0.03 -0.04 7.28 7.19 2df8B1 PHE 192 HE2 -0.04 0.01 -0.14 -0.04 7.38 7.17 2df8B1 PHE 192 HZ -0.05 0.04 -0.13 -0.04 7.32 7.13 2df8B1 LEU 193 H 0.05 0.74 0.45 -0.55 8.37 9.06 2df8B1 LEU 193 HA 0.07 0.28 1.07 -0.75 4.35 5.01 2df8B1 LEU 193 HB2 -0.01 -0.06 0.12 -0.04 1.64 1.64 2df8B1 LEU 193 HB3 -0.01 -0.11 0.03 -0.04 1.64 1.51 2df8B1 LEU 193 HG -0.05 0.01 -0.46 -0.04 1.64 1.10 2df8B1 LEU 193 HD13 0.02 0.00 -0.16 -0.04 0.93 0.75 2df8B1 LEU 193 HD23 0.14 0.05 -0.16 -0.04 0.89 0.88 2df8B1 GLY 194 H 0.06 0.48 0.37 -0.55 8.43 8.79 2df8B1 GLY 194 HA2 -0.01 0.28 0.66 -0.51 4.01 4.42 2df8B1 GLY 194 HA3 -0.00 0.20 0.10 -0.51 4.01 3.80 2df8B1 SER 195 H 0.00 0.30 0.19 -0.55 8.46 8.41 2df8B1 SER 195 HA 0.02 0.18 1.00 -0.75 4.49 4.93 2df8B1 SER 195 HB2 0.03 -0.07 0.00 -0.04 3.95 3.88 2df8B1 SER 195 HB3 0.08 0.03 0.09 -0.04 3.93 4.09 2df8B1 GLY 196 H 0.04 0.19 0.17 -0.55 8.43 8.29 2df8B1 GLY 196 HA2 0.04 0.15 0.37 -0.51 4.01 4.07 2df8B1 GLY 196 HA3 0.03 0.07 0.49 -0.51 4.01 4.09 2df8B1 LEU 197 H -0.00 0.20 0.22 -0.55 8.37 8.24 2df8B1 LEU 197 HA -0.03 0.10 0.36 -0.75 4.35 4.02 2df8B1 LEU 197 HB2 -0.04 0.01 0.08 -0.04 1.64 1.65 2df8B1 LEU 197 HB3 -0.06 0.04 0.08 -0.04 1.64 1.66 2df8B1 LEU 197 HG -0.00 -0.06 0.08 -0.04 1.64 1.62 2df8B1 LEU 197 HD13 0.04 0.06 0.02 -0.04 0.93 1.01 2df8B1 LEU 197 HD23 0.00 0.02 -0.08 -0.04 0.89 0.79 2df8B1 LEU 198 H -0.06 0.39 -0.36 -0.55 8.37 7.80 2df8B1 LEU 198 HA -0.19 0.13 0.55 -0.75 4.35 4.09 2df8B1 LEU 198 HB2 -0.11 -0.00 0.12 -0.04 1.64 1.61 2df8B1 LEU 198 HB3 -0.20 0.04 0.11 -0.04 1.64 1.55 2df8B1 LEU 198 HG -0.25 -0.03 -0.08 -0.04 1.64 1.24 2df8B1 LEU 198 HD13 -0.35 -0.00 -0.18 -0.04 0.93 0.36 2df8B1 LEU 198 HD23 -0.75 0.03 -0.08 -0.04 0.89 0.05 2df8B1 TYR 199 H 0.06 0.59 -0.67 -0.55 8.29 7.73 2df8B1 TYR 199 HA -0.10 0.10 0.32 -0.75 4.56 4.12 2df8B1 TYR 199 HB2 -0.04 -0.07 -0.06 -0.04 3.06 2.85 2df8B1 TYR 199 HB3 -0.06 0.21 0.02 -0.04 2.98 3.11 2df8B1 TYR 199 HD2 -0.05 0.05 -0.14 -0.04 7.15 6.96 2df8B1 TYR 199 HE2 -0.05 0.04 -0.18 -0.04 6.85 6.62 2df8B1 PRO 200 HA -0.55 0.04 0.38 -0.51 4.44 3.80 2df8B1 PRO 200 HB2 -0.12 0.08 -0.06 -0.04 2.28 2.14 2df8B1 PRO 200 HB3 -0.13 0.11 0.04 -0.04 2.02 2.00 2df8B1 PRO 200 HG2 -0.07 0.07 -0.15 -0.04 2.03 1.84 2df8B1 PRO 200 HG3 -0.13 0.02 -0.11 -0.04 2.03 1.77 2df8B1 PRO 200 HD2 -0.07 0.28 -0.12 -0.04 3.68 3.73 2df8B1 PRO 200 HD3 0.06 0.17 0.03 -0.04 3.65 3.87 2df8B1 VAL 201 H -0.20 0.23 -0.65 -0.55 8.24 7.08 2df8B1 VAL 201 HA -0.28 0.03 0.37 -0.75 4.13 3.49 2df8B1 VAL 201 HB -0.21 0.12 0.03 -0.04 2.12 2.02 2df8B1 VAL 201 HG13 -0.18 -0.01 -0.16 -0.04 0.97 0.58 2df8B1 VAL 201 HG23 -0.17 0.06 -0.03 -0.04 0.95 0.77 2df8B1 ALA 202 H -0.22 0.42 -0.35 -0.55 8.40 7.70 2df8B1 ALA 202 HA -0.23 0.03 0.34 -0.75 4.34 3.73 2df8B1 ALA 202 HB3 -0.04 0.06 -0.12 -0.04 1.41 1.26 2df8B1 LEU 203 H -0.55 0.48 -0.26 -0.55 8.37 7.49 2df8B1 LEU 203 HA -0.54 0.06 0.34 -0.75 4.35 3.46 2df8B1 LEU 203 HB2 -1.12 0.09 0.10 -0.04 1.64 0.68 2df8B1 LEU 203 HB3 -2.26 -0.06 -0.06 -0.04 1.64 -0.78 2df8B1 LEU 203 HG -1.07 0.11 -0.10 -0.04 1.64 0.55 2df8B1 LEU 203 HD13 -0.73 -0.02 -0.09 -0.04 0.93 0.04 2df8B1 LEU 203 HD23 -0.38 0.00 -0.06 -0.04 0.89 0.41 2df8B1 GLU 204 H -0.51 0.58 -0.24 -0.55 8.60 7.89 2df8B1 GLU 204 HA -0.02 -0.04 0.41 -0.75 4.29 3.88 2df8B1 GLU 204 HB2 -0.25 -0.03 0.05 -0.04 2.09 1.82 2df8B1 GLU 204 HB3 -0.46 0.13 0.12 -0.04 1.99 1.73 2df8B1 GLU 204 HG2 -1.16 -0.02 -0.08 -0.04 2.34 1.04 2df8B1 GLU 204 HG3 -0.43 0.04 -0.31 -0.04 2.34 1.60 2df8B1 ALA 205 H -0.47 0.66 -0.21 -0.55 8.40 7.84 2df8B1 ALA 205 HA -0.46 -0.02 0.31 -0.75 4.34 3.43 2df8B1 ALA 205 HB3 -1.11 0.04 0.06 -0.04 1.41 0.35 2df8B1 SER 206 H -0.47 0.56 -0.30 -0.55 8.46 7.71 2df8B1 SER 206 HA 0.10 0.03 0.30 -0.75 4.49 4.16 2df8B1 SER 206 HB2 0.01 0.09 -0.12 -0.04 3.95 3.89 2df8B1 SER 206 HB3 -0.10 0.08 -0.01 -0.04 3.93 3.85 2df8B1 LEU 207 H -0.09 0.44 -0.27 -0.55 8.37 7.91 2df8B1 LEU 207 HA 0.09 0.05 0.43 -0.75 4.35 4.18 2df8B1 LEU 207 HB2 0.30 0.03 0.09 -0.04 1.64 2.02 2df8B1 LEU 207 HB3 0.11 0.11 0.15 -0.04 1.64 1.97 2df8B1 LEU 207 HG 0.07 0.00 -0.12 -0.04 1.64 1.56 2df8B1 LEU 207 HD13 0.10 0.00 0.06 -0.04 0.93 1.05 2df8B1 LEU 207 HD23 0.10 -0.04 -0.03 -0.04 0.89 0.88 2df8B1 LYS 208 H -0.10 0.57 -0.17 -0.55 8.42 8.17 2df8B1 LYS 208 HA -0.01 -0.05 0.39 -0.75 4.32 3.89 2df8B1 LYS 208 HB2 -0.11 0.19 0.10 -0.04 1.87 2.01 2df8B1 LYS 208 HB3 -0.05 -0.05 0.01 -0.04 1.79 1.66 2df8B1 LYS 208 HG2 -0.17 0.36 0.01 -0.04 1.46 1.62 2df8B1 LYS 208 HG3 -0.16 -0.07 -0.09 -0.04 1.46 1.09 2df8B1 LYS 208 HD2 -0.12 -0.01 0.02 -0.04 1.69 1.53 2df8B1 LYS 208 HD3 -0.05 -0.02 0.01 -0.04 1.68 1.58 2df8B1 LYS 208 HE2 -0.01 -0.03 -0.10 -0.04 2.99 2.80 2df8B1 LYS 208 HE3 -0.05 0.06 0.00 -0.04 2.99 2.96 2df8B1 MET 209 H 0.01 0.51 -0.20 -0.55 8.47 8.24 2df8B1 MET 209 HA 0.06 0.01 0.37 -0.75 4.52 4.21 2df8B1 MET 209 HB2 0.25 0.01 0.03 -0.04 2.15 2.40 2df8B1 MET 209 HB3 0.27 0.10 0.04 -0.04 2.03 2.40 2df8B1 MET 209 HG2 0.32 -0.01 -0.16 -0.04 2.63 2.74 2df8B1 MET 209 HG3 0.31 -0.01 -0.30 -0.04 2.56 2.52 2df8B1 MET 209 HE3 0.15 0.01 -0.21 -0.04 2.10 2.01 2df8B1 LYS 210 H 0.12 0.51 -0.20 -0.55 8.42 8.30 2df8B1 LYS 210 HA 0.20 0.05 0.43 -0.75 4.32 4.25 2df8B1 LYS 210 HB2 0.15 0.13 0.15 -0.04 1.87 2.26 2df8B1 LYS 210 HB3 0.11 -0.02 0.18 -0.04 1.79 2.01 2df8B1 LYS 210 HG2 0.11 -0.03 -0.06 -0.04 1.46 1.43 2df8B1 LYS 210 HG3 0.14 0.16 0.11 -0.04 1.46 1.82 2df8B1 LYS 210 HD2 0.10 -0.08 -0.01 -0.04 1.69 1.66 2df8B1 LYS 210 HD3 0.10 -0.02 0.01 -0.04 1.68 1.73 2df8B1 LYS 210 HE2 0.12 0.01 -0.08 -0.04 2.99 3.00 2df8B1 LYS 210 HE3 0.12 -0.10 -0.01 -0.04 2.99 2.95 2df8B1 GLU 211 H 0.07 0.67 -0.04 -0.55 8.60 8.75 2df8B1 GLU 211 HA 0.05 0.06 0.47 -0.75 4.29 4.12 2df8B1 GLU 211 HB2 0.03 0.00 0.17 -0.04 2.09 2.25 2df8B1 GLU 211 HB3 0.03 -0.03 -0.01 -0.04 1.99 1.94 2df8B1 GLU 211 HG2 0.05 -0.02 0.02 -0.04 2.34 2.35 2df8B1 GLU 211 HG3 0.06 0.18 0.11 -0.04 2.34 2.64 2df8B1 MET 212 H 0.03 0.59 0.06 -0.55 8.47 8.60 2df8B1 MET 212 HA -0.00 0.00 0.41 -0.75 4.52 4.17 2df8B1 MET 212 HB2 -0.00 0.12 0.05 -0.04 2.15 2.27 2df8B1 MET 212 HB3 -0.04 -0.02 -0.07 -0.04 2.03 1.86 2df8B1 MET 212 HG2 0.02 -0.05 0.04 -0.04 2.63 2.60 2df8B1 MET 212 HG3 0.01 0.03 0.08 -0.04 2.56 2.64 2df8B1 MET 212 HE3 0.01 -0.01 -0.04 -0.04 2.10 2.02 2df8B1 SER 213 H 0.04 0.44 -0.22 -0.55 8.46 8.17 2df8B1 SER 213 HA -0.03 0.19 0.88 -0.75 4.49 4.78 2df8B1 SER 213 HB2 -0.02 0.14 0.02 -0.04 3.95 4.06 2df8B1 SER 213 HB3 -0.12 0.00 -0.04 -0.04 3.93 3.73 2df8B1 ILE 214 H 0.08 0.29 -0.26 -0.55 8.25 7.81 2df8B1 ILE 214 HA 0.09 0.06 0.38 -0.75 4.18 3.95 2df8B1 ILE 214 HB 0.05 0.16 0.15 -0.04 1.89 2.21 2df8B1 ILE 214 HG12 -0.00 0.03 -0.39 -0.04 1.49 1.08 2df8B1 ILE 214 HG13 -0.04 -0.09 -0.02 -0.04 1.21 1.01 2df8B1 ILE 214 HG23 0.03 -0.04 0.10 -0.04 0.93 0.98 2df8B1 ILE 214 HD13 -0.01 -0.00 0.09 -0.04 0.88 0.92 2df8B1 PHE 215 H 0.26 0.13 -0.07 -0.55 8.34 8.11 2df8B1 PHE 215 HA 0.10 0.23 0.73 -0.75 4.62 4.93 2df8B1 PHE 215 HB2 0.06 0.02 -0.29 -0.04 3.15 2.90 2df8B1 PHE 215 HB3 0.13 -0.13 -0.39 -0.04 3.06 2.63 2df8B1 PHE 215 HD2 0.08 0.01 -0.26 -0.04 7.28 7.08 2df8B1 PHE 215 HE2 0.08 -0.04 -0.22 -0.04 7.38 7.16 2df8B1 PHE 215 HZ -0.12 0.14 -0.51 -0.04 7.32 6.80 2df8B1 TRP 216 H -0.64 0.30 0.12 -0.55 7.97 7.21 2df8B1 TRP 216 HA -0.06 0.07 0.66 -0.75 4.62 4.54 2df8B1 TRP 216 HB2 -0.20 0.03 0.15 -0.04 3.23 3.16 2df8B1 TRP 216 HB3 -0.41 0.13 0.37 -0.04 3.23 3.28 2df8B1 TRP 216 HD1 0.01 0.06 -0.25 -0.04 7.22 7.00 2df8B1 TRP 216 HE1 0.07 -0.04 -0.11 -0.04 10.20 10.08 2df8B1 TRP 216 HE3 -0.11 0.08 0.02 -0.04 7.59 7.55 2df8B1 TRP 216 HZ2 0.06 -0.04 -0.03 -0.04 7.44 7.39 2df8B1 TRP 216 HZ3 -0.02 -0.01 -0.02 -0.04 7.13 7.05 2df8B1 TRP 216 HH2 0.02 -0.01 -0.01 -0.04 7.19 7.15 2df8B1 SER 217 H 0.36 0.31 0.19 -0.55 8.46 8.78 2df8B1 SER 217 HA 0.16 0.28 1.00 -0.75 4.49 5.17 2df8B1 SER 217 HB2 0.43 -0.01 -0.27 -0.04 3.95 4.06 2df8B1 SER 217 HB3 0.27 0.00 0.01 -0.04 3.93 4.17 2df8B1 GLU 218 H 0.07 0.59 0.42 -0.55 8.60 9.13 2df8B1 GLU 218 HA 0.02 0.15 0.88 -0.75 4.29 4.59 2df8B1 GLU 218 HB2 0.11 0.02 0.04 -0.04 2.09 2.22 2df8B1 GLU 218 HB3 -0.11 -0.04 0.06 -0.04 1.99 1.86 2df8B1 GLU 218 HG2 0.28 0.04 -0.04 -0.04 2.34 2.58 2df8B1 GLU 218 HG3 0.39 -0.03 -0.49 -0.04 2.34 2.17 2df8B1 ALA 219 H -0.50 0.27 0.19 -0.55 8.40 7.81 2df8B1 ALA 219 HA -0.12 0.35 0.89 -0.75 4.34 4.70 2df8B1 ALA 219 HB3 -0.16 -0.01 -0.21 -0.04 1.41 0.99 2df8B1 TYR 220 H 0.02 0.57 0.32 -0.55 8.29 8.64 2df8B1 TYR 220 HA 0.06 0.17 0.78 -0.75 4.56 4.81 2df8B1 TYR 220 HB2 -0.07 -0.03 -0.14 -0.04 3.06 2.79 2df8B1 TYR 220 HB3 -0.20 0.02 -0.00 -0.04 2.98 2.76 2df8B1 TYR 220 HD2 -0.26 -0.00 -0.10 -0.04 7.15 6.74 2df8B1 TYR 220 HE2 -0.18 0.03 -0.09 -0.04 6.85 6.57 2df8B1 PRO 221 HA -0.20 0.35 0.71 -0.51 4.44 4.78 2df8B1 PRO 221 HB2 -0.12 -0.09 0.13 -0.04 2.28 2.16 2df8B1 PRO 221 HB3 -0.29 0.00 0.18 -0.04 2.02 1.87 2df8B1 PRO 221 HG2 -0.39 0.08 0.11 -0.04 2.03 1.79 2df8B1 PRO 221 HG3 -1.64 0.06 0.09 -0.04 2.03 0.50 2df8B1 PRO 221 HD2 -0.07 0.09 0.22 -0.04 3.68 3.88 2df8B1 PRO 221 HD3 -0.16 0.20 0.19 -0.04 3.65 3.84 2df8B1 THR 222 H -0.05 0.28 0.01 -0.55 8.28 7.96 2df8B1 THR 222 HA -0.08 0.08 0.25 -0.75 4.39 3.89 2df8B1 THR 222 HB -0.49 -0.11 0.04 -0.04 4.32 3.72 2df8B1 THR 222 HG23 -0.71 0.02 -0.21 -0.04 1.22 0.28 2df8B1 PHE 223 H -0.10 0.07 -0.09 -0.55 8.34 7.67 2df8B1 PHE 223 HA 0.09 0.16 0.54 -0.75 4.62 4.66 2df8B1 PHE 223 HB2 0.21 0.02 0.02 -0.04 3.15 3.36 2df8B1 PHE 223 HB3 0.17 0.06 0.09 -0.04 3.06 3.33 2df8B1 PHE 223 HD2 0.12 0.05 -0.05 -0.04 7.28 7.36 2df8B1 PHE 223 HE2 -0.04 0.07 -0.20 -0.04 7.38 7.17 2df8B1 PHE 223 HZ -1.36 -0.10 -0.16 -0.04 7.32 5.66 2df8B1 GLU 224 H 0.12 0.44 -0.28 -0.55 8.60 8.34 2df8B1 GLU 224 HA 0.31 0.07 0.44 -0.75 4.29 4.35 2df8B1 GLU 224 HB2 0.03 0.18 0.15 -0.04 2.09 2.41 2df8B1 GLU 224 HB3 0.04 0.02 -0.03 -0.04 1.99 1.98 2df8B1 GLU 224 HG2 0.06 -0.07 0.03 -0.04 2.34 2.32 2df8B1 GLU 224 HG3 0.02 0.02 0.07 -0.04 2.34 2.40 2df8B1 VAL 225 H 0.12 0.35 -0.37 -0.55 8.24 7.79 2df8B1 VAL 225 HA 0.03 0.03 0.17 -0.75 4.13 3.61 2df8B1 VAL 225 HB 0.17 0.04 -0.06 -0.04 2.12 2.24 2df8B1 VAL 225 HG13 0.25 0.04 -0.14 -0.04 0.97 1.07 2df8B1 VAL 225 HG23 0.28 -0.01 -0.18 -0.04 0.95 1.00 2df8B1 ARG 226 H 0.09 0.29 -0.45 -0.55 8.46 7.84 2df8B1 ARG 226 HA -0.12 0.07 0.36 -0.75 4.34 3.89 2df8B1 ARG 226 HB2 -0.23 0.09 0.01 -0.04 1.90 1.74 2df8B1 ARG 226 HB3 -0.27 -0.00 0.04 -0.04 1.80 1.52 2df8B1 ARG 226 HG2 -0.19 0.03 -0.03 -0.04 1.67 1.44 2df8B1 ARG 226 HG3 -0.02 -0.02 -0.01 -0.04 1.67 1.58 2df8B1 ARG 226 HD2 -0.17 -0.03 -0.03 -0.04 3.22 2.94 2df8B1 ARG 226 HD3 -0.20 0.00 -0.01 -0.04 3.22 2.97 2df8B1 HIS 227 H 0.17 0.52 -0.40 -0.55 8.41 8.16 2df8B1 HIS 227 HA -0.06 0.12 0.61 -0.75 4.63 4.54 2df8B1 HIS 227 HB2 0.11 0.17 0.25 -0.04 3.26 3.76 2df8B1 HIS 227 HB3 -0.04 -0.02 0.18 -0.04 3.20 3.27 2df8B1 HIS 227 HD2 0.10 0.04 0.10 -0.04 6.97 7.17 2df8B1 HIS 227 HE1 -0.00 -0.01 -0.03 -0.04 7.75 7.67 2df8B1 GLY 228 H -0.13 0.48 -0.08 -0.55 8.43 8.15 2df8B1 GLY 228 HA2 -0.13 0.04 0.36 -0.51 4.01 3.76 2df8B1 GLY 228 HA3 -0.30 0.17 0.61 -0.51 4.01 3.98 2df8B1 PHE 229 H -0.49 0.27 -0.58 -0.55 8.34 6.99 2df8B1 PHE 229 HA -0.01 0.05 0.30 -0.75 4.62 4.21 2df8B1 PHE 229 HB2 -0.33 0.08 0.01 -0.04 3.15 2.87 2df8B1 PHE 229 HB3 -0.46 -0.03 -0.04 -0.04 3.06 2.49 2df8B1 PHE 229 HD2 -0.14 0.03 -0.08 -0.04 7.28 7.06 2df8B1 PHE 229 HE2 0.04 -0.01 0.00 -0.04 7.38 7.37 2df8B1 PHE 229 HZ 0.04 -0.03 0.01 -0.04 7.32 7.30 2df8B1 LYS 230 H 0.07 0.34 -0.26 -0.55 8.42 8.02 2df8B1 LYS 230 HA 0.25 0.02 0.25 -0.75 4.32 4.08 2df8B1 LYS 230 HB2 -0.14 0.02 0.00 -0.04 1.87 1.71 2df8B1 LYS 230 HB3 -0.04 0.01 -0.11 -0.04 1.79 1.61 2df8B1 LYS 230 HG2 -0.08 -0.02 -0.06 -0.04 1.46 1.26 2df8B1 LYS 230 HG3 -0.07 0.06 -0.31 -0.04 1.46 1.10 2df8B1 LYS 230 HD2 -0.26 0.04 -0.10 -0.04 1.69 1.33 2df8B1 LYS 230 HD3 -0.27 -0.09 -0.05 -0.04 1.68 1.23 2df8B1 LYS 230 HE2 -0.16 0.15 0.08 -0.04 2.99 3.01 2df8B1 LYS 230 HE3 -0.12 0.00 -0.04 -0.04 2.99 2.78 2df8B1 ALA 231 H 0.03 0.43 -0.61 -0.55 8.40 7.71 2df8B1 ALA 231 HA 0.02 0.06 0.37 -0.75 4.34 4.03 2df8B1 ALA 231 HB3 0.02 -0.01 0.07 -0.04 1.41 1.45 2df8B1 ILE 232 H 0.13 0.35 -0.33 -0.55 8.25 7.85 2df8B1 ILE 232 HA 0.11 0.18 0.69 -0.75 4.18 4.40 2df8B1 ILE 232 HB 0.08 -0.03 0.10 -0.04 1.89 2.00 2df8B1 ILE 232 HG12 0.38 -0.08 -0.03 -0.04 1.49 1.72 2df8B1 ILE 232 HG13 0.22 0.24 0.08 -0.04 1.21 1.70 2df8B1 ILE 232 HG23 0.36 -0.01 -0.07 -0.04 0.93 1.17 2df8B1 ILE 232 HD13 0.04 -0.02 -0.30 -0.04 0.88 0.56 2df8B1 ALA 233 H 0.09 0.50 -0.43 -0.55 8.40 8.01 2df8B1 ALA 233 HA -0.05 0.07 0.84 -0.75 4.34 4.45 2df8B1 ALA 233 HB3 0.19 0.01 -0.03 -0.04 1.41 1.53 2df8B1 ASP 234 H -0.00 0.06 0.03 -0.55 8.40 7.94 2df8B1 ASP 234 HA 0.05 0.43 0.60 -0.75 4.63 4.95 2df8B1 ASP 234 HB2 0.04 -0.10 0.25 -0.04 2.71 2.85 2df8B1 ASP 234 HB3 0.03 0.14 -0.07 -0.04 2.70 2.77 2df8B1 GLU 235 H 0.05 0.18 0.13 -0.55 8.60 8.42 2df8B1 GLU 235 HA 0.08 0.47 0.17 -0.75 4.29 4.26 2df8B1 GLU 235 HB2 0.07 0.05 0.16 -0.04 2.09 2.33 2df8B1 GLU 235 HB3 0.05 0.02 0.17 -0.04 1.99 2.18 2df8B1 GLU 235 HG2 0.09 0.03 -0.25 -0.04 2.34 2.16 2df8B1 GLU 235 HG3 0.06 -0.00 0.00 -0.04 2.34 2.36 2df8B1 LYS 236 H 0.07 -0.02 -0.49 -0.55 8.42 7.43 2df8B1 LYS 236 HA 0.15 0.27 0.76 -0.75 4.32 4.75 2df8B1 LYS 236 HB2 0.01 -0.00 0.01 -0.04 1.87 1.85 2df8B1 LYS 236 HB3 0.01 -0.04 0.21 -0.04 1.79 1.93 2df8B1 LYS 236 HG2 0.06 0.10 -0.05 -0.04 1.46 1.52 2df8B1 LYS 236 HG3 0.06 -0.09 -0.09 -0.04 1.46 1.30 2df8B1 LYS 236 HD2 0.03 0.04 0.02 -0.04 1.69 1.74 2df8B1 LYS 236 HD3 0.04 0.00 -0.01 -0.04 1.68 1.67 2df8B1 LYS 236 HE2 0.04 -0.03 -0.02 -0.04 2.99 2.94 2df8B1 LYS 236 HE3 0.02 0.00 -0.03 -0.04 2.99 2.95 2df8B1 THR 237 H 0.14 0.54 -0.23 -0.55 8.28 8.18 2df8B1 THR 237 HA -0.01 0.29 1.08 -0.75 4.39 5.00 2df8B1 THR 237 HB -0.01 0.07 0.05 -0.04 4.32 4.39 2df8B1 THR 237 HG23 -0.18 0.00 -0.29 -0.04 1.22 0.70 2df8B1 LEU 238 H -0.14 0.51 0.39 -0.55 8.37 8.58 2df8B1 LEU 238 HA 0.07 0.24 0.95 -0.75 4.35 4.86 2df8B1 LEU 238 HB2 -0.36 0.06 0.02 -0.04 1.64 1.32 2df8B1 LEU 238 HB3 -0.92 -0.01 0.16 -0.04 1.64 0.83 2df8B1 LEU 238 HG -0.39 -0.07 -0.38 -0.04 1.64 0.77 2df8B1 LEU 238 HD13 0.02 0.04 -0.14 -0.04 0.93 0.81 2df8B1 LEU 238 HD23 -0.70 -0.00 -0.11 -0.04 0.89 0.04 2df8B1 VAL 239 H -0.18 0.73 0.35 -0.55 8.24 8.58 2df8B1 VAL 239 HA -0.39 0.14 1.00 -0.75 4.13 4.12 2df8B1 VAL 239 HB -0.38 -0.01 0.08 -0.04 2.12 1.77 2df8B1 VAL 239 HG13 -0.66 -0.02 -0.22 -0.04 0.97 0.03 2df8B1 VAL 239 HG23 -0.80 0.02 -0.19 -0.04 0.95 -0.07 2df8B1 VAL 240 H -0.38 0.87 0.35 -0.55 8.24 8.53 2df8B1 VAL 240 HA -0.14 0.30 1.09 -0.75 4.13 4.62 2df8B1 VAL 240 HB -0.36 -0.07 0.23 -0.04 2.12 1.88 2df8B1 VAL 240 HG13 0.09 -0.02 -0.16 -0.04 0.97 0.84 2df8B1 VAL 240 HG23 -0.44 0.01 -0.17 -0.04 0.95 0.31 2df8B1 LEU 241 H -0.05 0.61 0.29 -0.55 8.37 8.67 2df8B1 LEU 241 HA -0.01 0.08 0.88 -0.75 4.35 4.54 2df8B1 LEU 241 HB2 -0.01 0.01 -0.05 -0.04 1.64 1.55 2df8B1 LEU 241 HB3 0.00 0.02 0.12 -0.04 1.64 1.74 2df8B1 LEU 241 HG 0.01 -0.02 -0.40 -0.04 1.64 1.19 2df8B1 LEU 241 HD13 0.04 -0.00 -0.12 -0.04 0.93 0.81 2df8B1 LEU 241 HD23 0.11 -0.02 -0.11 -0.04 0.89 0.83 2df8B1 MET 242 H 0.02 0.67 0.35 -0.55 8.47 8.96 2df8B1 MET 242 HA 0.15 0.40 1.06 -0.75 4.52 5.38 2df8B1 MET 242 HB2 -0.04 0.00 0.28 -0.04 2.15 2.35 2df8B1 MET 242 HB3 -0.05 -0.04 0.06 -0.04 2.03 1.97 2df8B1 MET 242 HG2 0.18 0.02 -0.11 -0.04 2.63 2.69 2df8B1 MET 242 HG3 0.11 0.05 -0.13 -0.04 2.56 2.55 2df8B1 MET 242 HE3 -0.03 -0.00 -0.18 -0.04 2.10 1.85 2df8B1 VAL 243 H 0.10 0.71 0.32 -0.55 8.24 8.82 2df8B1 VAL 243 HA -0.04 0.01 0.77 -0.75 4.13 4.11 2df8B1 VAL 243 HB -0.17 0.03 -0.26 -0.04 2.12 1.69 2df8B1 VAL 243 HG13 -0.16 0.02 -0.15 -0.04 0.97 0.64 2df8B1 VAL 243 HG23 -0.38 -0.04 -0.33 -0.04 0.95 0.15 2df8B1 GLU 244 H 0.00 0.10 0.10 -0.55 8.60 8.25 2df8B1 GLU 244 HA 0.12 0.07 0.55 -0.75 4.29 4.27 2df8B1 GLU 244 HB2 0.05 0.03 0.07 -0.04 2.09 2.19 2df8B1 GLU 244 HB3 0.04 -0.07 0.17 -0.04 1.99 2.08 2df8B1 GLU 244 HG2 0.05 0.05 -0.28 -0.04 2.34 2.12 2df8B1 GLU 244 HG3 0.08 0.03 0.01 -0.04 2.34 2.41 2df8B1 GLU 245 H 0.04 0.06 -0.05 -0.55 8.60 8.11 2df8B1 GLU 245 HA 0.04 0.26 0.81 -0.75 4.29 4.65 2df8B1 GLU 245 HB2 0.05 0.01 -0.08 -0.04 2.09 2.03 2df8B1 GLU 245 HB3 0.08 -0.07 0.16 -0.04 1.99 2.12 2df8B1 GLU 245 HG2 0.08 0.00 -0.10 -0.04 2.34 2.28 2df8B1 GLU 245 HG3 0.06 0.00 0.02 -0.04 2.34 2.37 2df8B1 PRO 246 HA -0.15 -0.01 0.49 -0.51 4.44 4.26 2df8B1 PRO 246 HB2 -0.01 0.04 -0.08 -0.04 2.28 2.18 2df8B1 PRO 246 HB3 -0.31 0.02 -0.05 -0.04 2.02 1.63 2df8B1 PRO 246 HG2 0.04 0.02 -0.05 -0.04 2.03 2.00 2df8B1 PRO 246 HG3 -0.02 0.09 -0.08 -0.04 2.03 1.98 2df8B1 PRO 246 HD2 0.02 0.15 0.10 -0.04 3.68 3.91 2df8B1 PRO 246 HD3 -0.03 0.19 -0.29 -0.04 3.65 3.47 2df8B1 PHE 247 H 0.57 0.04 0.17 -0.55 8.34 8.57 2df8B1 PHE 247 HA 0.12 0.30 0.72 -0.75 4.62 5.01 2df8B1 PHE 247 HB2 0.04 -0.07 0.19 -0.04 3.15 3.28 2df8B1 PHE 247 HB3 0.08 0.18 -0.04 -0.04 3.06 3.23 2df8B1 PHE 247 HD2 0.07 0.06 0.00 -0.04 7.28 7.37 2df8B1 PHE 247 HE2 -0.56 0.05 -0.00 -0.04 7.38 6.82 2df8B1 PHE 247 HZ -0.41 0.04 -0.02 -0.04 7.32 6.89 2df8B1 GLU 248 H 0.34 0.24 0.13 -0.55 8.60 8.77 2df8B1 GLU 248 HA 0.14 0.10 0.33 -0.75 4.29 4.11 2df8B1 GLU 248 HB2 0.19 0.06 0.15 -0.04 2.09 2.46 2df8B1 GLU 248 HB3 0.33 -0.00 0.09 -0.04 1.99 2.36 2df8B1 GLU 248 HG2 0.16 -0.01 -0.12 -0.04 2.34 2.33 2df8B1 GLU 248 HG3 0.11 0.02 0.05 -0.04 2.34 2.49 2df8B1 TRP 249 H 0.04 0.10 -0.20 -0.55 7.97 7.36 2df8B1 TRP 249 HA -0.19 0.11 0.39 -0.75 4.62 4.18 2df8B1 TRP 249 HB2 -1.24 -0.05 0.03 -0.04 3.23 1.93 2df8B1 TRP 249 HB3 -0.94 0.04 -0.04 -0.04 3.23 2.24 2df8B1 TRP 249 HD1 -0.02 -0.10 -0.06 -0.04 7.22 7.00 2df8B1 TRP 249 HE1 -0.01 0.05 -0.02 -0.04 10.20 10.18 2df8B1 TRP 249 HE3 -1.81 -0.05 -0.03 -0.04 7.59 5.65 2df8B1 TRP 249 HZ2 -0.05 0.03 -0.01 -0.04 7.44 7.37 2df8B1 TRP 249 HZ3 -0.26 -0.00 -0.02 -0.04 7.13 6.81 2df8B1 TRP 249 HH2 -0.07 0.04 -0.01 -0.04 7.19 7.10 2df8B1 HIS 250 H -0.20 0.31 -0.23 -0.55 8.41 7.74 2df8B1 HIS 250 HA 0.17 0.06 0.42 -0.75 4.63 4.52 2df8B1 HIS 250 HB2 -0.01 0.15 0.09 -0.04 3.26 3.45 2df8B1 HIS 250 HB3 0.02 0.05 -0.06 -0.04 3.20 3.17 2df8B1 HIS 250 HD2 -0.09 0.05 -0.10 -0.04 6.97 6.78 2df8B1 HIS 250 HE1 0.35 0.09 -0.01 -0.04 7.75 8.14 2df8B1 GLU 251 H 0.11 0.27 -0.15 -0.55 8.60 8.29 2df8B1 GLU 251 HA 0.08 0.12 0.46 -0.75 4.29 4.19 2df8B1 GLU 251 HB2 0.08 0.00 0.06 -0.04 2.09 2.18 2df8B1 GLU 251 HB3 0.07 0.07 0.11 -0.04 1.99 2.19 2df8B1 GLU 251 HG2 0.03 -0.00 -0.15 -0.04 2.34 2.18 2df8B1 GLU 251 HG3 0.04 0.10 0.05 -0.04 2.34 2.49 2df8B1 LYS 252 H 0.04 0.43 -0.13 -0.55 8.42 8.21 2df8B1 LYS 252 HA -0.01 0.06 0.39 -0.75 4.32 4.00 2df8B1 LYS 252 HB2 -0.09 0.05 0.13 -0.04 1.87 1.92 2df8B1 LYS 252 HB3 -0.12 -0.00 -0.01 -0.04 1.79 1.62 2df8B1 LYS 252 HG2 -0.03 0.01 0.00 -0.04 1.46 1.40 2df8B1 LYS 252 HG3 0.02 0.09 0.02 -0.04 1.46 1.54 2df8B1 LYS 252 HD2 -0.15 -0.07 -0.07 -0.04 1.69 1.36 2df8B1 LYS 252 HD3 -0.16 0.02 -0.03 -0.04 1.68 1.48 2df8B1 LYS 252 HE2 0.05 -0.04 -0.06 -0.04 2.99 2.89 2df8B1 LYS 252 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.88 2df8B1 LEU 253 H 0.07 0.44 -0.25 -0.55 8.37 8.08 2df8B1 LEU 253 HA -0.03 0.03 0.37 -0.75 4.35 3.97 2df8B1 LEU 253 HB2 0.21 0.04 0.07 -0.04 1.64 1.92 2df8B1 LEU 253 HB3 0.17 0.06 0.08 -0.04 1.64 1.90 2df8B1 LEU 253 HG 0.33 0.01 -0.20 -0.04 1.64 1.75 2df8B1 LEU 253 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.88 2df8B1 LEU 253 HD23 0.08 -0.01 -0.16 -0.04 0.89 0.76 2df8B1 VAL 254 H 0.11 0.55 -0.16 -0.55 8.24 8.19 2df8B1 VAL 254 HA 0.17 -0.02 0.33 -0.75 4.13 3.85 2df8B1 VAL 254 HB 0.06 0.26 0.15 -0.04 2.12 2.54 2df8B1 VAL 254 HG13 0.03 -0.05 -0.40 -0.04 0.97 0.52 2df8B1 VAL 254 HG23 0.08 0.00 -0.06 -0.04 0.95 0.94 2df8B1 LYS 255 H 0.03 0.54 -0.17 -0.55 8.42 8.28 2df8B1 LYS 255 HA 0.01 0.04 0.36 -0.75 4.32 3.98 2df8B1 LYS 255 HB2 0.00 0.02 0.09 -0.04 1.87 1.94 2df8B1 LYS 255 HB3 -0.01 0.10 0.14 -0.04 1.79 1.98 2df8B1 LYS 255 HG2 -0.03 0.00 -0.27 -0.04 1.46 1.12 2df8B1 LYS 255 HG3 -0.01 -0.01 0.00 -0.04 1.46 1.39 2df8B1 LYS 255 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 2df8B1 LYS 255 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.57 2df8B1 LYS 255 HE2 -0.03 0.01 -0.06 -0.04 2.99 2.86 2df8B1 LYS 255 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 2df8B1 GLU 256 H -0.04 0.46 -0.28 -0.55 8.60 8.20 2df8B1 GLU 256 HA -0.10 0.01 0.38 -0.75 4.29 3.82 2df8B1 GLU 256 HB2 -0.15 0.01 0.09 -0.04 2.09 2.00 2df8B1 GLU 256 HB3 -0.22 0.12 0.16 -0.04 1.99 2.01 2df8B1 GLU 256 HG2 -0.43 0.03 -0.23 -0.04 2.34 1.67 2df8B1 GLU 256 HG3 -0.21 -0.02 -0.00 -0.04 2.34 2.07 2df8B1 PHE 257 H 0.06 0.49 -0.19 -0.55 8.34 8.14 2df8B1 PHE 257 HA -0.02 0.06 0.42 -0.75 4.62 4.32 2df8B1 PHE 257 HB2 -0.02 0.11 0.07 -0.04 3.15 3.26 2df8B1 PHE 257 HB3 -0.03 -0.01 -0.18 -0.04 3.06 2.80 2df8B1 PHE 257 HD2 -0.01 0.06 -0.11 -0.04 7.28 7.18 2df8B1 PHE 257 HE2 0.00 -0.02 -0.12 -0.04 7.38 7.20 2df8B1 PHE 257 HZ 0.02 -0.07 -0.18 -0.04 7.32 7.06 2df8B1 LYS 258 H 0.09 0.51 -0.15 -0.55 8.42 8.32 2df8B1 LYS 258 HA 0.02 0.34 0.41 -0.75 4.32 4.34 2df8B1 LYS 258 HB2 0.01 0.04 0.10 -0.04 1.87 1.98 2df8B1 LYS 258 HB3 -0.01 -0.04 0.03 -0.04 1.79 1.72 2df8B1 LYS 258 HG2 -0.02 0.04 0.02 -0.04 1.46 1.47 2df8B1 LYS 258 HG3 0.03 0.14 -0.01 -0.04 1.46 1.58 2df8B1 LYS 258 HD2 -0.03 -0.00 -0.03 -0.04 1.69 1.59 2df8B1 LYS 258 HD3 -0.01 -0.06 -0.07 -0.04 1.68 1.50 2df8B1 LYS 258 HE2 -0.05 0.03 0.01 -0.04 2.99 2.93 2df8B1 LYS 258 HE3 -0.04 -0.03 -0.01 -0.04 2.99 2.88 2df8B1 ASN 259 H -0.00 0.48 -0.33 -0.55 8.53 8.13 2df8B1 ASN 259 HA -0.01 0.01 0.41 -0.75 4.76 4.41 2df8B1 ASN 259 HB2 -0.05 0.18 0.12 -0.04 2.88 3.09 2df8B1 ASN 259 HB3 -0.03 0.00 0.05 -0.04 2.79 2.77 2df8B1 ASN 259 HD21 -0.02 -0.07 -0.02 -0.04 7.03 6.88 2df8B1 ASN 259 HD22 -0.02 -0.00 0.03 -0.04 7.74 7.70 2df8B1 GLN 260 H 0.02 0.32 -0.52 -0.55 8.47 7.74 2df8B1 GLN 260 HA 0.00 0.06 0.66 -0.75 4.36 4.33 2df8B1 GLN 260 HB2 0.08 0.07 0.09 -0.04 2.15 2.34 2df8B1 GLN 260 HB3 0.04 0.11 0.22 -0.04 2.02 2.34 2df8B1 GLN 260 HG2 -0.04 -0.07 0.01 -0.04 2.40 2.26 2df8B1 GLN 260 HG3 -0.07 0.18 0.04 -0.04 2.39 2.50 2df8B1 GLN 260 HE21 0.05 0.14 0.10 -0.04 6.97 7.22 2df8B1 GLN 260 HE22 0.09 0.27 0.12 -0.04 7.69 8.12 2df8B1 GLY 261 H 0.02 0.44 -0.57 -0.55 8.43 7.77 2df8B1 GLY 261 HA2 0.00 0.05 0.27 -0.51 4.01 3.82 2df8B1 GLY 261 HA3 0.02 -0.02 0.58 -0.51 4.01 4.08 2df8B1 ALA 262 H 0.07 0.23 -0.32 -0.55 8.40 7.83 2df8B1 ALA 262 HA 0.06 0.21 0.46 -0.75 4.34 4.31 2df8B1 ALA 262 HB3 0.06 -0.03 -0.14 -0.04 1.41 1.26 2df8B1 LYS 263 H -0.02 0.54 0.33 -0.55 8.42 8.72 2df8B1 LYS 263 HA -0.15 0.14 0.84 -0.75 4.32 4.40 2df8B1 LYS 263 HB2 -0.42 0.01 0.11 -0.04 1.87 1.53 2df8B1 LYS 263 HB3 -0.22 -0.09 0.05 -0.04 1.79 1.49 2df8B1 LYS 263 HG2 -0.38 0.03 -0.03 -0.04 1.46 1.05 2df8B1 LYS 263 HG3 -0.73 0.12 -0.02 -0.04 1.46 0.80 2df8B1 LYS 263 HD2 -2.14 -0.01 -0.03 -0.04 1.69 -0.53 2df8B1 LYS 263 HD3 -0.49 -0.06 -0.01 -0.04 1.68 1.08 2df8B1 LYS 263 HE2 -0.56 0.07 0.01 -0.04 2.99 2.48 2df8B1 LYS 263 HE3 -0.32 0.01 0.00 -0.04 2.99 2.65 2df8B1 VAL 264 H -0.08 0.13 0.21 -0.55 8.24 7.95 2df8B1 VAL 264 HA -0.08 0.32 1.25 -0.75 4.13 4.86 2df8B1 VAL 264 HB -0.02 -0.10 0.09 -0.04 2.12 2.05 2df8B1 VAL 264 HG13 -0.03 -0.01 -0.21 -0.04 0.97 0.68 2df8B1 VAL 264 HG23 -0.02 0.04 -0.26 -0.04 0.95 0.68 2df8B1 LEU 265 H -0.05 0.81 0.40 -0.55 8.37 8.98 2df8B1 LEU 265 HA 0.14 0.18 0.95 -0.75 4.35 4.86 2df8B1 LEU 265 HB2 0.02 0.02 -0.04 -0.04 1.64 1.60 2df8B1 LEU 265 HB3 -0.08 0.02 0.10 -0.04 1.64 1.64 2df8B1 LEU 265 HG -0.01 -0.07 -0.47 -0.04 1.64 1.06 2df8B1 LEU 265 HD13 0.08 0.03 -0.30 -0.04 0.93 0.70 2df8B1 LEU 265 HD23 -0.08 -0.00 -0.14 -0.04 0.89 0.63 2df8B1 VAL 266 H 0.05 0.65 0.31 -0.55 8.24 8.70 2df8B1 VAL 266 HA 0.01 0.27 1.12 -0.75 4.13 4.78 2df8B1 VAL 266 HB 0.02 0.01 0.19 -0.04 2.12 2.30 2df8B1 VAL 266 HG13 0.01 -0.00 -0.21 -0.04 0.97 0.72 2df8B1 VAL 266 HG23 0.02 -0.03 -0.11 -0.04 0.95 0.78 2df8B1 ILE 267 H 0.04 0.70 0.33 -0.55 8.25 8.78 2df8B1 ILE 267 HA -0.08 0.31 1.00 -0.75 4.18 4.65 2df8B1 ILE 267 HB 0.17 -0.09 0.17 -0.04 1.89 2.10 2df8B1 ILE 267 HG12 -0.06 0.03 -0.15 -0.04 1.49 1.28 2df8B1 ILE 267 HG13 0.02 -0.02 -0.27 -0.04 1.21 0.90 2df8B1 ILE 267 HG23 -0.32 -0.00 -0.05 -0.04 0.93 0.52 2df8B1 ILE 267 HD13 0.06 -0.01 -0.11 -0.04 0.88 0.78 2df8B1 SER 268 H -0.07 0.65 0.40 -0.55 8.46 8.88 2df8B1 SER 268 HA 0.17 0.12 0.81 -0.75 4.49 4.83 2df8B1 SER 268 HB2 0.03 0.09 0.27 -0.04 3.95 4.30 2df8B1 SER 268 HB3 0.02 -0.07 -0.19 -0.04 3.93 3.64 2df8B1 ASN 269 H 0.07 0.40 0.32 -0.55 8.53 8.77 2df8B1 ASN 269 HA 0.00 0.28 0.91 -0.75 4.76 5.20 2df8B1 ASN 269 HB2 0.07 0.07 0.22 -0.04 2.88 3.20 2df8B1 ASN 269 HB3 0.05 -0.04 0.22 -0.04 2.79 2.97 2df8B1 ASN 269 HD21 0.07 0.01 -0.26 -0.04 7.03 6.80 2df8B1 ASN 269 HD22 0.01 0.36 -0.48 -0.04 7.74 7.59 2df8B1 SER 270 H 0.01 0.11 -0.12 -0.55 8.46 7.92 2df8B1 SER 270 HA 0.02 0.24 0.96 -0.75 4.49 4.96 2df8B1 SER 270 HB2 0.03 0.12 0.06 -0.04 3.95 4.11 2df8B1 SER 270 HB3 0.01 -0.03 0.06 -0.04 3.93 3.94 2df8B1 PRO 271 HA 0.01 0.16 0.54 -0.51 4.44 4.65 2df8B1 PRO 271 HB2 0.01 0.02 0.05 -0.04 2.28 2.32 2df8B1 PRO 271 HB3 0.01 0.04 0.04 -0.04 2.02 2.06 2df8B1 PRO 271 HG2 0.02 0.01 -0.05 -0.04 2.03 1.97 2df8B1 PRO 271 HG3 0.02 0.05 0.04 -0.04 2.03 2.09 2df8B1 PRO 271 HD2 0.02 0.07 0.24 -0.04 3.68 3.97 2df8B1 PRO 271 HD3 0.02 0.19 0.15 -0.04 3.65 3.97 2df8B1 GLN 272 H 0.02 0.00 -0.32 -0.55 8.47 7.63 2df8B1 GLN 272 HA 0.02 0.05 0.32 -0.75 4.36 4.00 2df8B1 GLN 272 HB2 0.03 -0.03 -0.08 -0.04 2.15 2.03 2df8B1 GLN 272 HB3 0.04 0.03 -0.22 -0.04 2.02 1.82 2df8B1 GLN 272 HG2 0.04 0.03 -0.03 -0.04 2.40 2.39 2df8B1 GLN 272 HG3 0.03 -0.03 0.01 -0.04 2.39 2.36 2df8B1 GLN 272 HE21 0.08 0.21 -0.00 -0.04 6.97 7.21 2df8B1 GLN 272 HE22 0.05 -0.03 0.01 -0.04 7.69 7.67 2df8B1 ASP 273 H 0.02 0.17 0.11 -0.55 8.40 8.15 2df8B1 ASP 273 HA 0.01 0.13 0.71 -0.75 4.63 4.72 2df8B1 ASP 273 HB2 0.01 0.10 0.07 -0.04 2.71 2.85 2df8B1 ASP 273 HB3 0.01 -0.00 0.19 -0.04 2.70 2.85 2df8B1 LEU 274 H 0.02 0.22 0.08 -0.55 8.37 8.14 2df8B1 LEU 274 HA 0.04 0.16 0.62 -0.75 4.35 4.42 2df8B1 LEU 274 HB2 0.04 -0.00 -0.06 -0.04 1.64 1.58 2df8B1 LEU 274 HB3 0.06 -0.00 -0.02 -0.04 1.64 1.64 2df8B1 LEU 274 HG 0.03 0.14 -0.24 -0.04 1.64 1.53 2df8B1 LEU 274 HD13 0.03 -0.01 -0.16 -0.04 0.93 0.74 2df8B1 LEU 274 HD23 0.06 -0.01 -0.29 -0.04 0.89 0.62 2df8B1 GLY 275 H 0.01 0.03 -0.23 -0.55 8.43 7.69 2df8B1 GLY 275 HA2 -0.01 0.06 0.20 -0.51 4.01 3.76 2df8B1 GLY 275 HA3 0.00 0.18 0.67 -0.51 4.01 4.35 2df8B1 GLN 276 H 0.00 -0.17 -0.10 -0.55 8.47 7.66 2df8B1 GLN 276 HA -0.02 0.08 0.37 -0.75 4.36 4.03 2df8B1 GLN 276 HB2 0.01 0.19 0.08 -0.04 2.15 2.39 2df8B1 GLN 276 HB3 0.01 -0.09 -0.01 -0.04 2.02 1.89 2df8B1 GLN 276 HG2 -0.00 0.01 -0.24 -0.04 2.40 2.14 2df8B1 GLN 276 HG3 0.03 0.21 -0.13 -0.04 2.39 2.45 2df8B1 GLN 276 HE21 0.01 0.21 0.05 -0.04 6.97 7.21 2df8B1 GLN 276 HE22 0.02 0.04 -0.01 -0.04 7.69 7.69 2df8B1 ASP 277 H -0.10 0.33 0.39 -0.55 8.40 8.48 2df8B1 ASP 277 HA -0.23 0.13 0.67 -0.75 4.63 4.44 2df8B1 ASP 277 HB2 -0.39 -0.02 0.17 -0.04 2.71 2.43 2df8B1 ASP 277 HB3 -0.69 0.03 0.07 -0.04 2.70 2.07 2df8B1 TYR 278 H -0.00 0.47 0.33 -0.55 8.29 8.54 2df8B1 TYR 278 HA 0.14 0.19 0.84 -0.75 4.56 4.98 2df8B1 TYR 278 HB2 -0.02 -0.11 0.06 -0.04 3.06 2.95 2df8B1 TYR 278 HB3 0.03 0.01 0.00 -0.04 2.98 2.99 2df8B1 TYR 278 HD2 -0.08 -0.03 -0.14 -0.04 7.15 6.85 2df8B1 TYR 278 HE2 -0.09 0.02 -0.09 -0.04 6.85 6.64 2df8B1 SER 279 H 0.37 0.26 0.13 -0.55 8.46 8.67 2df8B1 SER 279 HA 0.07 0.23 1.01 -0.75 4.49 5.05 2df8B1 SER 279 HB2 0.05 -0.01 -0.26 -0.04 3.95 3.69 2df8B1 SER 279 HB3 0.04 -0.00 0.01 -0.04 3.93 3.94 2df8B1 ILE 280 H -0.04 0.76 0.34 -0.55 8.25 8.76 2df8B1 ILE 280 HA -0.32 0.14 0.91 -0.75 4.18 4.16 2df8B1 ILE 280 HB -0.23 -0.05 0.13 -0.04 1.89 1.70 2df8B1 ILE 280 HG12 -0.21 0.08 -0.07 -0.04 1.49 1.25 2df8B1 ILE 280 HG13 0.10 -0.10 -0.48 -0.04 1.21 0.69 2df8B1 ILE 280 HG23 -1.13 -0.00 -0.13 -0.04 0.93 -0.37 2df8B1 ILE 280 HD13 -0.07 -0.01 -0.11 -0.04 0.88 0.65 2df8B1 GLU 281 H 0.01 0.19 0.11 -0.55 8.60 8.37 2df8B1 GLU 281 HA -0.07 0.25 0.93 -0.75 4.29 4.64 2df8B1 GLU 281 HB2 0.06 -0.04 0.09 -0.04 2.09 2.15 2df8B1 GLU 281 HB3 0.01 0.03 -0.11 -0.04 1.99 1.88 2df8B1 GLU 281 HG2 -0.01 0.17 -0.09 -0.04 2.34 2.37 2df8B1 GLU 281 HG3 0.00 -0.09 -0.18 -0.04 2.34 2.03 2df8B1 LEU 282 H -0.11 0.68 0.36 -0.55 8.37 8.75 2df8B1 LEU 282 HA -0.02 0.20 0.88 -0.75 4.35 4.65 2df8B1 LEU 282 HB2 -0.29 -0.02 -0.10 -0.04 1.64 1.18 2df8B1 LEU 282 HB3 -0.16 0.03 -0.02 -0.04 1.64 1.45 2df8B1 LEU 282 HG -0.38 -0.01 -0.28 -0.04 1.64 0.93 2df8B1 LEU 282 HD13 -0.84 -0.04 -0.31 -0.04 0.93 -0.29 2df8B1 LEU 282 HD23 -0.17 0.03 -0.18 -0.04 0.89 0.53 2df8B1 PRO 283 HA 0.01 0.02 0.45 -0.51 4.44 4.41 2df8B1 PRO 283 HB2 0.01 -0.03 0.02 -0.04 2.28 2.24 2df8B1 PRO 283 HB3 0.01 0.03 0.06 -0.04 2.02 2.08 2df8B1 PRO 283 HG2 0.01 0.01 0.14 -0.04 2.03 2.16 2df8B1 PRO 283 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 2df8B1 PRO 283 HD2 -0.01 0.08 0.19 -0.04 3.68 3.89 2df8B1 PRO 283 HD3 0.02 0.17 0.22 -0.04 3.65 4.02 2df8B1 ARG 284 H 0.02 0.11 0.21 -0.55 8.46 8.25 2df8B1 ARG 284 HA 0.06 0.07 0.63 -0.75 4.34 4.34 2df8B1 ARG 284 HB2 0.04 0.11 0.20 -0.04 1.90 2.21 2df8B1 ARG 284 HB3 0.03 -0.05 0.14 -0.04 1.80 1.89 2df8B1 ARG 284 HG2 0.05 0.06 -0.11 -0.04 1.67 1.63 2df8B1 ARG 284 HG3 0.06 -0.05 0.08 -0.04 1.67 1.72 2df8B1 ARG 284 HD2 0.04 0.13 0.07 -0.04 3.22 3.41 2df8B1 ARG 284 HD3 0.04 -0.03 0.01 -0.04 3.22 3.19 2df8B1 LEU 285 H 0.07 0.15 0.13 -0.55 8.37 8.18 2df8B1 LEU 285 HA 0.05 0.19 0.79 -0.75 4.35 4.63 2df8B1 LEU 285 HB2 0.09 0.02 -0.21 -0.04 1.64 1.50 2df8B1 LEU 285 HB3 0.07 -0.15 0.04 -0.04 1.64 1.55 2df8B1 LEU 285 HG 0.05 0.20 -0.32 -0.04 1.64 1.53 2df8B1 LEU 285 HD13 0.06 0.00 -0.15 -0.04 0.93 0.79 2df8B1 LEU 285 HD23 0.03 0.03 -0.24 -0.04 0.89 0.66 2df8B1 SER 286 H 0.07 0.10 0.09 -0.55 8.46 8.18 2df8B1 SER 286 HA 0.06 0.11 0.41 -0.75 4.49 4.32 2df8B1 SER 286 HB2 0.07 0.09 0.14 -0.04 3.95 4.20 2df8B1 SER 286 HB3 0.09 -0.12 0.09 -0.04 3.93 3.94 2df8B1 LYS 287 H 0.06 0.18 0.20 -0.55 8.42 8.31 2df8B1 LYS 287 HA 0.06 0.09 0.35 -0.75 4.32 4.07 2df8B1 LYS 287 HB2 0.04 0.05 0.18 -0.04 1.87 2.10 2df8B1 LYS 287 HB3 0.04 0.02 0.12 -0.04 1.79 1.92 2df8B1 LYS 287 HG2 0.02 0.01 -0.14 -0.04 1.46 1.30 2df8B1 LYS 287 HG3 0.03 -0.04 0.08 -0.04 1.46 1.48 2df8B1 LYS 287 HD2 0.02 0.02 0.04 -0.04 1.69 1.73 2df8B1 LYS 287 HD3 0.01 0.07 0.01 -0.04 1.68 1.73 2df8B1 LYS 287 HE2 0.01 -0.02 0.01 -0.04 2.99 2.94 2df8B1 LYS 287 HE3 0.02 -0.06 0.03 -0.04 2.99 2.93 2df8B1 ASP 288 H 0.09 0.09 -0.23 -0.55 8.40 7.80 2df8B1 ASP 288 HA 0.08 0.09 0.45 -0.75 4.63 4.50 2df8B1 ASP 288 HB2 0.12 0.04 -0.00 -0.04 2.71 2.84 2df8B1 ASP 288 HB3 -0.00 0.06 0.05 -0.04 2.70 2.77 2df8B1 ALA 289 H 0.13 0.17 -0.26 -0.55 8.40 7.89 2df8B1 ALA 289 HA 0.28 0.14 0.63 -0.75 4.34 4.63 2df8B1 ALA 289 HB3 0.15 -0.02 0.02 -0.04 1.41 1.52 2df8B1 ASN 290 H 0.12 0.43 -0.33 -0.55 8.53 8.21 2df8B1 ASN 290 HA 0.13 -0.02 0.23 -0.75 4.76 4.34 2df8B1 ASN 290 HB2 0.09 0.14 -0.11 -0.04 2.88 2.96 2df8B1 ASN 290 HB3 0.08 0.07 -0.01 -0.04 2.79 2.88 2df8B1 ASN 290 HD21 0.20 -0.02 -0.06 -0.04 7.03 7.10 2df8B1 ASN 290 HD22 0.08 -0.03 -0.13 -0.04 7.74 7.62 2df8B1 PRO 291 HA -0.01 0.05 0.42 -0.51 4.44 4.39 2df8B1 PRO 291 HB2 -0.10 0.04 -0.11 -0.04 2.28 2.06 2df8B1 PRO 291 HB3 -0.15 -0.03 -0.06 -0.04 2.02 1.73 2df8B1 PRO 291 HG2 -0.04 0.06 -0.05 -0.04 2.03 1.96 2df8B1 PRO 291 HG3 -0.08 -0.08 -0.13 -0.04 2.03 1.70 2df8B1 PRO 291 HD2 0.17 0.26 -0.38 -0.04 3.68 3.69 2df8B1 PRO 291 HD3 0.08 0.24 -0.17 -0.04 3.65 3.76 2df8B1 ILE 292 H 0.18 0.55 -0.25 -0.55 8.25 8.17 2df8B1 ILE 292 HA 0.13 -0.06 0.30 -0.75 4.18 3.79 2df8B1 ILE 292 HB 0.12 0.18 0.10 -0.04 1.89 2.25 2df8B1 ILE 292 HG12 0.34 -0.06 0.03 -0.04 1.49 1.75 2df8B1 ILE 292 HG13 0.37 0.03 0.06 -0.04 1.21 1.62 2df8B1 ILE 292 HG23 0.05 -0.03 -0.17 -0.04 0.93 0.74 2df8B1 ILE 292 HD13 0.25 -0.02 0.01 -0.04 0.88 1.08 2df8B1 PRO 293 HA 0.02 0.02 0.40 -0.51 4.44 4.36 2df8B1 PRO 293 HB2 -0.08 0.07 -0.09 -0.04 2.28 2.14 2df8B1 PRO 293 HB3 -0.03 0.05 0.00 -0.04 2.02 2.00 2df8B1 PRO 293 HG2 0.03 0.16 -0.03 -0.04 2.03 2.15 2df8B1 PRO 293 HG3 0.02 -0.05 -0.12 -0.04 2.03 1.85 2df8B1 PRO 293 HD2 0.16 0.45 -0.13 -0.04 3.68 4.12 2df8B1 PRO 293 HD3 0.10 0.07 0.01 -0.04 3.65 3.79 2df8B1 TYR 294 H 0.30 0.45 -0.48 -0.55 8.29 8.01 2df8B1 TYR 294 HA -0.04 0.07 0.47 -0.75 4.56 4.30 2df8B1 TYR 294 HB2 -0.06 0.23 0.08 -0.04 3.06 3.27 2df8B1 TYR 294 HB3 -0.07 -0.08 -0.04 -0.04 2.98 2.75 2df8B1 TYR 294 HD2 -0.02 0.06 -0.03 -0.04 7.15 7.11 2df8B1 TYR 294 HE2 -0.02 0.14 -0.16 -0.04 6.85 6.77 2df8B1 LEU 295 H 0.07 0.42 -0.14 -0.55 8.37 8.17 2df8B1 LEU 295 HA -0.09 0.00 0.34 -0.75 4.35 3.84 2df8B1 LEU 295 HB2 0.02 0.23 0.14 -0.04 1.64 1.98 2df8B1 LEU 295 HB3 -0.06 -0.08 -0.08 -0.04 1.64 1.38 2df8B1 LEU 295 HG 0.01 -0.06 -0.07 -0.04 1.64 1.47 2df8B1 LEU 295 HD13 -0.49 -0.01 -0.07 -0.04 0.93 0.32 2df8B1 LEU 295 HD23 -0.02 -0.00 -0.08 -0.04 0.89 0.74 2df8B1 PRO 296 HA -0.01 -0.01 0.43 -0.51 4.44 4.34 2df8B1 PRO 296 HB2 0.01 0.05 -0.10 -0.04 2.28 2.21 2df8B1 PRO 296 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 2df8B1 PRO 296 HG2 0.00 0.22 0.03 -0.04 2.03 2.24 2df8B1 PRO 296 HG3 0.01 0.01 0.08 -0.04 2.03 2.09 2df8B1 PRO 296 HD2 0.02 0.17 -0.13 -0.04 3.68 3.70 2df8B1 PRO 296 HD3 0.02 0.05 0.08 -0.04 3.65 3.75 2df8B1 ILE 297 H -0.02 0.31 -0.48 -0.55 8.25 7.52 2df8B1 ILE 297 HA 0.02 0.07 0.36 -0.75 4.18 3.87 2df8B1 ILE 297 HB -0.04 0.16 0.13 -0.04 1.89 2.10 2df8B1 ILE 297 HG12 -0.08 0.15 0.08 -0.04 1.49 1.60 2df8B1 ILE 297 HG13 -0.21 -0.01 -0.00 -0.04 1.21 0.94 2df8B1 ILE 297 HG23 -0.05 -0.02 -0.16 -0.04 0.93 0.66 2df8B1 ILE 297 HD13 -0.06 -0.02 -0.00 -0.04 0.88 0.76 2df8B1 VAL 298 H -0.02 0.50 -0.02 -0.55 8.24 8.15 2df8B1 VAL 298 HA 0.05 0.06 0.41 -0.75 4.13 3.90 2df8B1 VAL 298 HB -0.26 -0.03 0.05 -0.04 2.12 1.83 2df8B1 VAL 298 HG13 -0.00 0.03 -0.02 -0.04 0.97 0.94 2df8B1 VAL 298 HG23 -0.18 0.04 -0.01 -0.04 0.95 0.76 2df8B1 GLN 299 H -0.04 0.50 -0.28 -0.55 8.47 8.10 2df8B1 GLN 299 HA -0.04 0.04 0.44 -0.75 4.36 4.05 2df8B1 GLN 299 HB2 -0.03 0.08 0.12 -0.04 2.15 2.28 2df8B1 GLN 299 HB3 -0.04 -0.07 -0.01 -0.04 2.02 1.87 2df8B1 GLN 299 HG2 -0.08 -0.01 0.00 -0.04 2.40 2.28 2df8B1 GLN 299 HG3 -0.11 0.11 0.01 -0.04 2.39 2.36 2df8B1 GLN 299 HE21 -0.02 -0.04 -0.30 -0.04 6.97 6.57 2df8B1 GLN 299 HE22 -0.14 0.03 -0.08 -0.04 7.69 7.46 2df8B1 LEU 300 H 0.03 0.62 -0.15 -0.55 8.37 8.32 2df8B1 LEU 300 HA 0.10 -0.03 0.41 -0.75 4.35 4.07 2df8B1 LEU 300 HB2 0.10 0.17 0.16 -0.04 1.64 2.03 2df8B1 LEU 300 HB3 0.24 -0.04 -0.02 -0.04 1.64 1.77 2df8B1 LEU 300 HG 0.04 0.11 0.07 -0.04 1.64 1.82 2df8B1 LEU 300 HD13 0.10 -0.02 -0.08 -0.04 0.93 0.89 2df8B1 LEU 300 HD23 0.08 -0.03 0.01 -0.04 0.89 0.91 2df8B1 LEU 301 H 0.08 0.50 -0.21 -0.55 8.37 8.20 2df8B1 LEU 301 HA 0.12 0.05 0.36 -0.75 4.35 4.12 2df8B1 LEU 301 HB2 0.06 0.03 0.05 -0.04 1.64 1.74 2df8B1 LEU 301 HB3 0.11 0.06 0.08 -0.04 1.64 1.85 2df8B1 LEU 301 HG 0.11 0.02 -0.26 -0.04 1.64 1.47 2df8B1 LEU 301 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.88 2df8B1 LEU 301 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.75 2df8B1 SER 302 H 0.07 0.44 -0.30 -0.55 8.46 8.12 2df8B1 SER 302 HA 0.02 0.06 0.35 -0.75 4.49 4.18 2df8B1 SER 302 HB2 0.02 0.07 0.04 -0.04 3.95 4.03 2df8B1 SER 302 HB3 0.01 0.02 -0.30 -0.04 3.93 3.62 2df8B1 TYR 303 H 0.11 0.49 -0.22 -0.55 8.29 8.12 2df8B1 TYR 303 HA -0.12 0.01 0.39 -0.75 4.56 4.08 2df8B1 TYR 303 HB2 -0.14 -0.01 0.05 -0.04 3.06 2.92 2df8B1 TYR 303 HB3 -0.22 0.11 0.17 -0.04 2.98 2.99 2df8B1 TYR 303 HD2 -0.77 0.03 -0.07 -0.04 7.15 6.30 2df8B1 TYR 303 HE2 -0.38 -0.02 -0.01 -0.04 6.85 6.40 2df8B1 TYR 304 H 0.12 0.65 -0.07 -0.55 8.29 8.43 2df8B1 TYR 304 HA -0.23 -0.00 0.48 -0.75 4.56 4.06 2df8B1 TYR 304 HB2 0.01 0.13 0.07 -0.04 3.06 3.23 2df8B1 TYR 304 HB3 -0.04 0.03 0.00 -0.04 2.98 2.92 2df8B1 TYR 304 HD2 0.05 0.09 0.01 -0.04 7.15 7.26 2df8B1 TYR 304 HE2 0.10 -0.03 -0.01 -0.04 6.85 6.87 2df8B1 LYS 305 H -0.03 0.43 -0.30 -0.55 8.42 7.97 2df8B1 LYS 305 HA -0.19 0.08 0.45 -0.75 4.32 3.91 2df8B1 LYS 305 HB2 -0.10 0.03 0.08 -0.04 1.87 1.83 2df8B1 LYS 305 HB3 -0.20 0.03 0.07 -0.04 1.79 1.65 2df8B1 LYS 305 HG2 -0.86 -0.05 -0.08 -0.04 1.46 0.43 2df8B1 LYS 305 HG3 -0.59 0.02 -0.17 -0.04 1.46 0.68 2df8B1 LYS 305 HD2 -0.48 -0.02 0.08 -0.04 1.69 1.22 2df8B1 LYS 305 HD3 -0.86 -0.03 0.03 -0.04 1.68 0.77 2df8B1 LYS 305 HE2 -1.67 -0.03 -0.04 -0.04 2.99 1.21 2df8B1 LYS 305 HE3 -0.65 -0.02 -0.03 -0.04 2.99 2.24 2df8B1 ALA 306 H -0.19 0.38 -0.33 -0.55 8.40 7.72 2df8B1 ALA 306 HA -0.15 0.08 0.32 -0.75 4.34 3.84 2df8B1 ALA 306 HB3 -0.19 0.02 -0.07 -0.04 1.41 1.13 2df8B1 VAL 307 H -0.38 0.46 -0.08 -0.55 8.24 7.70 2df8B1 VAL 307 HA -0.20 0.11 0.47 -0.75 4.13 3.75 2df8B1 VAL 307 HB -0.24 0.08 0.14 -0.04 2.12 2.06 2df8B1 VAL 307 HG13 -0.08 -0.02 -0.06 -0.04 0.97 0.77 2df8B1 VAL 307 HG23 -0.70 0.03 0.06 -0.04 0.95 0.30 2df8B1 SER 308 H -0.13 0.46 -0.36 -0.55 8.46 7.88 2df8B1 SER 308 HA -0.07 -0.03 0.40 -0.75 4.49 4.03 2df8B1 SER 308 HB2 -0.10 -0.05 0.11 -0.04 3.95 3.87 2df8B1 SER 308 HB3 -0.09 0.03 0.12 -0.04 3.93 3.96 2df8B1 ARG 309 H -0.12 0.36 -0.62 -0.55 8.46 7.53 2df8B1 ARG 309 HA -0.06 0.12 0.81 -0.75 4.34 4.45 2df8B1 ARG 309 HB2 -0.08 0.09 0.14 -0.04 1.90 2.01 2df8B1 ARG 309 HB3 -0.04 -0.07 0.18 -0.04 1.80 1.83 2df8B1 ARG 309 HG2 -0.04 -0.06 0.01 -0.04 1.67 1.54 2df8B1 ARG 309 HG3 -0.13 -0.00 -0.18 -0.04 1.67 1.31 2df8B1 ARG 309 HD2 -0.14 -0.05 -0.05 -0.04 3.22 2.95 2df8B1 ARG 309 HD3 -0.16 0.01 -0.09 -0.04 3.22 2.94 2df8B1 GLY 310 H -0.08 0.50 -0.25 -0.55 8.43 8.05 2df8B1 GLY 310 HA2 -0.06 0.00 0.34 -0.51 4.01 3.78 2df8B1 GLY 310 HA3 -0.05 -0.02 0.42 -0.51 4.01 3.85 2df8B1 LEU 311 H -0.09 0.43 -0.17 -0.55 8.37 7.99 2df8B1 LEU 311 HA -0.06 0.10 0.71 -0.75 4.35 4.34 2df8B1 LEU 311 HB2 -0.09 0.05 -0.02 -0.04 1.64 1.54 2df8B1 LEU 311 HB3 -0.06 -0.07 -0.01 -0.04 1.64 1.46 2df8B1 LEU 311 HG -0.06 0.10 -0.20 -0.04 1.64 1.44 2df8B1 LEU 311 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.79 2df8B1 LEU 311 HD23 -0.05 -0.02 -0.07 -0.04 0.89 0.71 2df8B1 ASN 312 H -0.06 0.19 0.08 -0.55 8.53 8.20 2df8B1 ASN 312 HA -0.05 0.19 0.85 -0.75 4.76 4.98 2df8B1 ASN 312 HB2 -0.04 0.08 0.04 -0.04 2.88 2.93 2df8B1 ASN 312 HB3 -0.04 0.08 0.18 -0.04 2.79 2.97 2df8B1 ASN 312 HD21 -0.01 -0.03 -0.02 -0.04 7.03 6.93 2df8B1 ASN 312 HD22 -0.02 0.13 0.04 -0.04 7.74 7.85 2df8B1 PRO 313 HA -0.02 0.22 0.43 -0.51 4.44 4.56 2df8B1 PRO 313 HB2 0.08 -0.09 0.01 -0.04 2.28 2.24 2df8B1 PRO 313 HB3 -0.03 0.14 0.08 -0.04 2.02 2.18 2df8B1 PRO 313 HG2 0.13 -0.14 0.08 -0.04 2.03 2.06 2df8B1 PRO 313 HG3 -0.03 0.07 0.07 -0.04 2.03 2.10 2df8B1 PRO 313 HD2 -0.06 0.08 0.27 -0.04 3.68 3.94 2df8B1 PRO 313 HD3 -0.16 0.35 -0.04 -0.04 3.65 3.76 2df8B1 ASP 314 H 0.01 0.11 -0.31 -0.55 8.40 7.66 2df8B1 ASP 314 HA 0.01 -0.10 0.49 -0.75 4.63 4.27 2df8B1 ASP 314 HB2 0.00 0.05 0.04 -0.04 2.71 2.77 2df8B1 ASP 314 HB3 0.00 0.05 -0.04 -0.04 2.70 2.68 2df8B1 ASN 315 H -0.01 0.24 -0.33 -0.55 8.53 7.88 2df8B1 ASN 315 HA -0.01 0.14 0.79 -0.75 4.76 4.94 2df8B1 ASN 315 HB2 -0.02 -0.06 0.08 -0.04 2.88 2.84 2df8B1 ASN 315 HB3 -0.02 0.05 0.08 -0.04 2.79 2.86 2df8B1 ASN 315 HD21 -0.00 -0.05 0.01 -0.04 7.03 6.94 2df8B1 ASN 315 HD22 -0.00 0.07 0.02 -0.04 7.74 7.79 2df8B1 PRO 316 HA -0.05 0.07 0.48 -0.51 4.44 4.43 2df8B1 PRO 316 HB2 0.00 -0.09 0.01 -0.04 2.28 2.16 2df8B1 PRO 316 HB3 -0.01 0.32 0.15 -0.04 2.02 2.44 2df8B1 PRO 316 HG2 0.01 -0.12 -0.12 -0.04 2.03 1.75 2df8B1 PRO 316 HG3 -0.01 0.09 -0.06 -0.04 2.03 2.02 2df8B1 PRO 316 HD2 0.00 0.01 -0.00 -0.04 3.68 3.65 2df8B1 PRO 316 HD3 -0.00 0.13 -0.48 -0.04 3.65 3.26 2df8B1 ARG 317 H -0.13 0.13 0.20 -0.55 8.46 8.11 2df8B1 ARG 317 HA -0.19 0.03 0.42 -0.75 4.34 3.85 2df8B1 ARG 317 HB2 -0.82 -0.04 0.11 -0.04 1.90 1.11 2df8B1 ARG 317 HB3 -0.32 0.04 0.18 -0.04 1.80 1.67 2df8B1 ARG 317 HG2 -0.24 0.04 0.11 -0.04 1.67 1.54 2df8B1 ARG 317 HG3 -0.55 -0.02 -0.14 -0.04 1.67 0.92 2df8B1 ARG 317 HD2 -1.05 -0.04 -0.01 -0.04 3.22 2.08 2df8B1 ARG 317 HD3 -0.31 0.04 0.04 -0.04 3.22 2.95 2df8B1 PHE 318 H -0.06 0.11 0.16 -0.55 8.34 8.00 2df8B1 PHE 318 HA -0.02 -0.02 0.36 -0.75 4.62 4.18 2df8B1 PHE 318 HB2 -0.01 0.23 0.03 -0.04 3.15 3.37 2df8B1 PHE 318 HB3 -0.02 -0.07 0.12 -0.04 3.06 3.05 2df8B1 PHE 318 HD2 -0.01 0.02 -0.01 -0.04 7.28 7.24 2df8B1 PHE 318 HE2 -0.01 0.01 -0.01 -0.04 7.38 7.34 2df8B1 PHE 318 HZ -0.01 0.01 -0.00 -0.04 7.32 7.28 2df8B1 LEU 319 H 0.05 0.46 -0.66 -0.55 8.37 7.67 2df8B1 LEU 319 HA 0.05 0.08 0.82 -0.75 4.35 4.55 2df8B1 LEU 319 HB2 0.02 0.09 -0.05 -0.04 1.64 1.66 2df8B1 LEU 319 HB3 0.03 -0.02 -0.03 -0.04 1.64 1.57 2df8B1 LEU 319 HG 0.05 0.27 -0.13 -0.04 1.64 1.79 2df8B1 LEU 319 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.86 2df8B1 LEU 319 HD23 0.07 -0.03 -0.13 -0.04 0.89 0.76 2df8B1 ASP 320 H 0.01 0.12 0.15 -0.55 8.40 8.12 2df8B1 ASP 320 HA 0.00 0.19 0.80 -0.75 4.63 4.87 2df8B1 ASP 320 HB2 -0.03 -0.07 -0.09 -0.04 2.71 2.48 2df8B1 ASP 320 HB3 -0.02 -0.04 0.06 -0.04 2.70 2.66 2df8B1 LYS 321 H 0.00 0.17 0.14 -0.55 8.42 8.17 2df8B1 LYS 321 HA 0.01 0.15 0.47 -0.75 4.32 4.20 2df8B1 LYS 321 HB2 0.01 0.08 0.12 -0.04 1.87 2.03 2df8B1 LYS 321 HB3 0.01 -0.07 0.09 -0.04 1.79 1.78 2df8B1 LYS 321 HG2 0.02 -0.14 -0.10 -0.04 1.46 1.20 2df8B1 LYS 321 HG3 0.02 0.09 0.02 -0.04 1.46 1.55 2df8B1 LYS 321 HD2 0.01 0.07 -0.03 -0.04 1.69 1.70 2df8B1 LYS 321 HD3 0.02 -0.08 -0.03 -0.04 1.68 1.54 2df8B1 LYS 321 HE2 0.02 -0.16 -0.05 -0.04 2.99 2.76 2df8B1 LYS 321 HE3 0.02 0.17 -0.26 -0.04 2.99 2.88 2df8B1 VAL 322 H 0.00 0.16 -0.09 -0.55 8.24 7.76 2df8B1 VAL 322 HA 0.02 0.11 0.90 -0.75 4.13 4.40 2df8B1 VAL 322 HB 0.01 0.05 -0.01 -0.04 2.12 2.13 2df8B1 VAL 322 HG13 0.03 -0.02 -0.31 -0.04 0.97 0.62 2df8B1 VAL 322 HG23 0.02 0.00 -0.19 -0.04 0.95 0.75 2df8B1 VAL 323 H 0.02 0.08 0.09 -0.55 8.24 7.88 2df8B1 VAL 323 HA -0.07 0.20 0.68 -0.75 4.13 4.19 2df8B1 VAL 323 HB 0.06 -0.17 0.19 -0.04 2.12 2.16 2df8B1 VAL 323 HG13 -0.05 0.01 -0.11 -0.04 0.97 0.78 2df8B1 VAL 323 HG23 0.00 0.03 0.02 -0.04 0.95 0.96 2df8B1 ARG 324 H -0.13 0.35 0.24 -0.55 8.46 8.37 2df8B1 ARG 324 HA 0.09 -0.05 0.98 -0.75 4.34 4.61 2df8B1 ARG 324 HB2 -0.03 0.10 0.05 -0.04 1.90 1.98 2df8B1 ARG 324 HB3 0.03 -0.00 0.05 -0.04 1.80 1.84 2df8B1 ARG 324 HG2 0.05 -0.01 -0.06 -0.04 1.67 1.61 2df8B1 ARG 324 HG3 0.01 -0.01 -0.39 -0.04 1.67 1.24 2df8B1 ARG 324 HD2 0.01 0.04 -0.04 -0.04 3.22 3.19 2df8B1 ARG 324 HD3 0.03 0.02 -0.02 -0.04 3.22 3.21 2df8B1 TRP 325 H 0.26 0.08 0.08 -0.55 7.97 7.84 2df8B1 TRP 325 HA 0.02 0.28 0.69 -0.75 4.62 4.85 2df8B1 TRP 325 HB2 0.03 -0.03 0.03 -0.04 3.23 3.22 2df8B1 TRP 325 HB3 0.03 0.09 0.04 -0.04 3.23 3.35 2df8B1 TRP 325 HD1 0.03 -0.17 -0.22 -0.04 7.22 6.82 2df8B1 TRP 325 HE1 0.04 -0.07 -0.10 -0.04 10.20 10.02 2df8B1 TRP 325 HE3 0.02 0.02 0.01 -0.04 7.59 7.60 2df8B1 TRP 325 HZ2 0.03 -0.03 -0.03 -0.04 7.44 7.37 2df8B1 TRP 325 HZ3 -0.00 0.03 -0.00 -0.04 7.13 7.12 2df8B1 TRP 325 HH2 0.00 0.03 -0.01 -0.04 7.19 7.17