============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. TRP 14 1.040 8.474 7.391 18.152 -99.200 -91.000 TRP6 14 1.020 7.230 9.307 18.816 -99.200 -91.000 PHE 19 1.000 12.829 -4.373 2.614 -99.200 -91.000 TRP 37 1.040 23.135 11.240 13.722 -99.200 -91.000 TRP6 37 1.020 24.934 9.699 13.738 -99.200 -91.000 HIS 43 0.900 19.284 -8.091 19.144 -99.200 -91.000 TYR 47 0.840 23.628 -13.096 18.786 -99.200 -91.000 TRP 50 1.040 21.338 -16.534 16.262 -99.200 -91.000 TRP6 50 1.020 19.534 -15.097 16.809 -99.200 -91.000 PHE 54 1.000 22.250 -8.148 8.178 -99.200 -91.000 HIS 66 0.900 -0.909 1.472 9.972 -99.200 -91.000 TYR 71 0.840 7.256 2.569 -2.238 -99.200 -91.000 TYR 85 0.840 29.169 6.041 13.424 -99.200 -91.000 HIS 87 0.900 28.879 1.009 24.210 -99.200 -91.000 TYR 90 0.840 26.400 -6.329 20.575 -99.200 -91.000 TRP 92 1.040 29.923 -9.988 19.867 -99.200 -91.000 TRP6 92 1.020 30.873 -12.139 19.530 -99.200 -91.000 PHE 111 1.000 12.268 15.608 11.327 -99.200 -91.000 TYR 114 0.840 1.168 10.191 7.252 -99.200 -91.000 HIS 116 0.900 8.066 15.281 15.216 -99.200 -91.000 TYR 134 0.840 5.946 5.866 37.283 -99.200 -91.000 TRP 141 1.040 5.670 -2.878 10.781 -99.200 -91.000 TRP6 141 1.020 7.242 -1.123 11.012 -99.200 -91.000 PHE 179 1.000 13.703 -0.424 30.447 -99.200 -91.000 TYR 183 0.840 0.372 -5.862 31.786 -99.200 -91.000 PHE 202 1.000 9.334 0.360 27.958 -99.200 -91.000 PHE 208 1.000 7.119 15.031 35.831 -99.200 -91.000 TRP 212 1.040 4.415 10.268 22.886 -99.200 -91.000 TRP6 212 1.020 3.593 8.304 23.928 -99.200 -91.000 TYR 213 0.840 11.472 12.950 27.205 -99.200 -91.000 TRP 220 1.040 18.288 -9.629 27.149 -99.200 -91.000 TRP6 220 1.020 17.660 -11.153 28.863 -99.200 -91.000 TYR 230 0.840 8.514 -10.491 34.344 -99.200 -91.000 PHE 232 1.000 15.373 -9.249 31.209 -99.200 -91.000 TYR 233 0.840 11.687 -3.765 26.534 -99.200 -91.000 HIS 235 0.900 18.478 2.821 32.054 -99.200 -91.000 PHE 237 1.000 20.604 9.243 32.018 -99.200 -91.000 TRP 242 1.040 28.784 4.647 21.863 -99.200 -91.000 TRP6 242 1.020 26.898 4.109 20.557 -99.200 -91.000 PHE 250 1.000 32.536 9.332 14.132 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3da9B1 ILE 37 HA 0.05 -0.09 0.16 -0.75 4.18 3.55 3da9B1 ILE 37 HB -0.00 -0.03 -0.15 -0.04 1.89 1.66 3da9B1 ILE 37 HG12 -0.01 -0.05 -0.17 -0.04 1.49 1.21 3da9B1 ILE 37 HG13 -0.05 0.03 -0.25 -0.04 1.21 0.90 3da9B1 ILE 37 HG23 0.03 -0.03 -0.45 -0.04 0.93 0.44 3da9B1 ILE 37 HD13 0.04 -0.03 -0.32 -0.04 0.88 0.53 3da9B1 VAL 38 H 0.05 0.54 0.06 -0.55 8.24 8.35 3da9B1 VAL 38 HA 0.03 0.33 0.75 -0.75 4.13 4.49 3da9B1 VAL 38 HB 0.05 -0.16 -0.09 -0.04 2.12 1.88 3da9B1 VAL 38 HG13 0.03 0.05 -0.09 -0.04 0.97 0.93 3da9B1 VAL 38 HG23 0.04 0.00 -0.57 -0.04 0.95 0.39 3da9B1 GLU 39 H 0.03 0.26 0.15 -0.55 8.60 8.49 3da9B1 GLU 39 HA 0.02 0.05 0.33 -0.75 4.29 3.93 3da9B1 GLU 39 HB2 0.05 0.03 -0.30 -0.04 2.09 1.82 3da9B1 GLU 39 HB3 0.03 0.01 0.10 -0.04 1.99 2.08 3da9B1 GLU 39 HG2 0.02 -0.01 -0.07 -0.04 2.34 2.24 3da9B1 GLU 39 HG3 0.02 -0.04 -0.06 -0.04 2.34 2.23 3da9B1 GLY 40 H 0.02 0.07 -0.45 -0.55 8.43 7.53 3da9B1 GLY 40 HA2 0.03 0.15 0.80 -0.51 4.01 4.47 3da9B1 GLY 40 HA3 0.01 0.01 0.17 -0.51 4.01 3.69 3da9B1 SER 41 H -0.01 0.48 0.36 -0.55 8.46 8.74 3da9B1 SER 41 HA -0.00 0.12 0.77 -0.75 4.49 4.62 3da9B1 SER 41 HB2 -0.00 0.02 -0.05 -0.04 3.95 3.87 3da9B1 SER 41 HB3 0.00 -0.04 0.10 -0.04 3.93 3.95 3da9B1 ASP 42 H -0.00 0.08 0.13 -0.55 8.40 8.07 3da9B1 ASP 42 HA -0.03 0.21 0.57 -0.75 4.63 4.62 3da9B1 ASP 42 HB2 0.02 -0.07 0.10 -0.04 2.71 2.72 3da9B1 ASP 42 HB3 0.05 0.12 -0.03 -0.04 2.70 2.80 3da9B1 ALA 43 H -0.05 0.76 0.26 -0.55 8.40 8.82 3da9B1 ALA 43 HA -0.04 -0.00 0.43 -0.75 4.34 3.98 3da9B1 ALA 43 HB3 -0.05 -0.01 -0.06 -0.04 1.41 1.25 3da9B1 GLU 44 H -0.04 0.08 0.09 -0.55 8.60 8.19 3da9B1 GLU 44 HA -0.03 0.12 0.70 -0.75 4.29 4.32 3da9B1 GLU 44 HB2 -0.07 -0.01 0.00 -0.04 2.09 1.97 3da9B1 GLU 44 HB3 -0.06 0.04 0.05 -0.04 1.99 1.98 3da9B1 GLU 44 HG2 -0.02 0.00 0.02 -0.04 2.34 2.30 3da9B1 GLU 44 HG3 -0.02 0.02 0.01 -0.04 2.34 2.30 3da9B1 ILE 45 H -0.14 0.11 0.08 -0.55 8.25 7.75 3da9B1 ILE 45 HA -0.28 0.04 0.42 -0.75 4.18 3.60 3da9B1 ILE 45 HB -0.07 0.00 0.09 -0.04 1.89 1.86 3da9B1 ILE 45 HG12 -0.20 -0.02 0.08 -0.04 1.49 1.30 3da9B1 ILE 45 HG13 -0.13 0.01 0.02 -0.04 1.21 1.07 3da9B1 ILE 45 HG23 0.06 0.02 -0.12 -0.04 0.93 0.84 3da9B1 ILE 45 HD13 -0.63 0.01 -0.04 -0.04 0.88 0.18 3da9B1 GLY 46 H -0.03 0.15 0.11 -0.55 8.43 8.11 3da9B1 GLY 46 HA2 -0.11 0.05 0.28 -0.51 4.01 3.73 3da9B1 GLY 46 HA3 -0.13 0.12 0.38 -0.51 4.01 3.87 3da9B1 MET 47 H -0.17 0.32 -0.37 -0.55 8.47 7.71 3da9B1 MET 47 HA -0.27 0.11 0.36 -0.75 4.52 3.97 3da9B1 MET 47 HB2 -0.14 -0.03 -0.08 -0.04 2.15 1.87 3da9B1 MET 47 HB3 -0.19 0.02 0.01 -0.04 2.03 1.83 3da9B1 MET 47 HG2 -0.28 0.01 -0.08 -0.04 2.63 2.24 3da9B1 MET 47 HG3 -0.14 0.00 -0.00 -0.04 2.56 2.38 3da9B1 MET 47 HE3 -0.04 0.01 -0.05 -0.04 2.10 1.99 3da9B1 SER 48 H -0.37 0.06 -0.24 -0.55 8.46 7.36 3da9B1 SER 48 HA -1.28 0.19 0.69 -0.75 4.49 3.33 3da9B1 SER 48 HB2 -0.36 0.04 -0.15 -0.04 3.95 3.44 3da9B1 SER 48 HB3 -0.35 0.02 0.12 -0.04 3.93 3.67 3da9B1 PRO 49 HA -0.26 0.23 0.28 -0.51 4.44 4.18 3da9B1 PRO 49 HB2 -0.14 -0.10 -0.30 -0.04 2.28 1.71 3da9B1 PRO 49 HB3 -0.26 0.07 -0.18 -0.04 2.02 1.61 3da9B1 PRO 49 HG2 -0.61 0.07 -0.12 -0.04 2.03 1.32 3da9B1 PRO 49 HG3 -0.45 0.10 -0.08 -0.04 2.03 1.56 3da9B1 PRO 49 HD2 -2.34 0.08 -0.07 -0.04 3.68 1.30 3da9B1 PRO 49 HD3 -0.80 0.35 -0.41 -0.04 3.65 2.74 3da9B1 TRP 50 H -1.44 0.03 -0.39 -0.55 7.97 5.62 3da9B1 TRP 50 HA -0.00 0.13 0.80 -0.75 4.62 4.79 3da9B1 TRP 50 HB2 0.02 -0.17 0.22 -0.04 3.23 3.26 3da9B1 TRP 50 HB3 -0.02 0.12 0.19 -0.04 3.23 3.48 3da9B1 TRP 50 HD1 -0.03 0.01 -0.15 -0.04 7.22 7.01 3da9B1 TRP 50 HE1 -0.20 0.01 -0.05 -0.04 10.20 9.92 3da9B1 TRP 50 HE3 0.00 0.23 -0.45 -0.04 7.59 7.34 3da9B1 TRP 50 HZ2 -0.91 0.00 -0.02 -0.04 7.44 6.47 3da9B1 TRP 50 HZ3 0.01 0.03 -0.07 -0.04 7.13 7.06 3da9B1 TRP 50 HH2 -0.54 -0.02 0.00 -0.04 7.19 6.60 3da9B1 GLN 51 H -0.22 0.52 -0.11 -0.55 8.47 8.11 3da9B1 GLN 51 HA 0.16 0.08 0.57 -0.75 4.36 4.41 3da9B1 GLN 51 HB2 -0.17 -0.03 0.20 -0.04 2.15 2.10 3da9B1 GLN 51 HB3 -0.03 0.02 0.16 -0.04 2.02 2.13 3da9B1 GLN 51 HG2 -0.66 -0.05 -0.05 -0.04 2.40 1.60 3da9B1 GLN 51 HG3 0.08 0.05 -0.17 -0.04 2.39 2.31 3da9B1 GLN 51 HE21 -0.02 0.10 0.14 -0.04 6.97 7.14 3da9B1 GLN 51 HE22 -0.02 0.01 0.10 -0.04 7.69 7.74 3da9B1 VAL 52 H 0.23 0.55 0.38 -0.55 8.24 8.85 3da9B1 VAL 52 HA 0.21 0.21 0.94 -0.75 4.13 4.74 3da9B1 VAL 52 HB 0.18 -0.13 -0.38 -0.04 2.12 1.75 3da9B1 VAL 52 HG13 0.12 -0.02 -0.34 -0.04 0.97 0.70 3da9B1 VAL 52 HG23 0.16 0.04 -0.37 -0.04 0.95 0.75 3da9B1 MET 53 H 0.12 0.68 0.30 -0.55 8.47 9.03 3da9B1 MET 53 HA 0.26 0.21 1.02 -0.75 4.52 5.25 3da9B1 MET 53 HB2 -0.71 -0.01 0.05 -0.04 2.15 1.43 3da9B1 MET 53 HB3 -0.22 -0.06 0.17 -0.04 2.03 1.88 3da9B1 MET 53 HG2 -0.02 0.01 -0.39 -0.04 2.63 2.20 3da9B1 MET 53 HG3 -0.15 0.02 0.05 -0.04 2.56 2.44 3da9B1 MET 53 HE3 -1.37 0.03 0.01 -0.04 2.10 0.73 3da9B1 LEU 54 H 0.12 0.75 0.26 -0.55 8.37 8.95 3da9B1 LEU 54 HA 0.05 0.19 0.91 -0.75 4.35 4.74 3da9B1 LEU 54 HB2 0.03 -0.08 0.12 -0.04 1.64 1.68 3da9B1 LEU 54 HB3 -0.02 0.01 -0.06 -0.04 1.64 1.54 3da9B1 LEU 54 HG 0.10 0.08 -0.42 -0.04 1.64 1.35 3da9B1 LEU 54 HD13 0.04 -0.01 -0.19 -0.04 0.93 0.73 3da9B1 LEU 54 HD23 0.07 -0.01 -0.30 -0.04 0.89 0.61 3da9B1 PHE 55 H 0.10 0.72 0.32 -0.55 8.34 8.92 3da9B1 PHE 55 HA -0.09 0.18 0.90 -0.75 4.62 4.86 3da9B1 PHE 55 HB2 -0.10 -0.03 -0.19 -0.04 3.15 2.79 3da9B1 PHE 55 HB3 -0.07 -0.06 0.02 -0.04 3.06 2.91 3da9B1 PHE 55 HD2 -0.09 -0.06 -0.24 -0.04 7.28 6.85 3da9B1 PHE 55 HE2 -0.07 -0.02 -0.15 -0.04 7.38 7.09 3da9B1 PHE 55 HZ -0.05 -0.04 -0.08 -0.04 7.32 7.10 3da9B1 ARG 56 H -0.50 0.72 0.31 -0.55 8.46 8.44 3da9B1 ARG 56 HA -0.29 0.13 0.82 -0.75 4.34 4.24 3da9B1 ARG 56 HB2 -0.29 -0.03 0.04 -0.04 1.90 1.57 3da9B1 ARG 56 HB3 -0.33 0.03 0.16 -0.04 1.80 1.62 3da9B1 ARG 56 HG2 -0.13 -0.09 -0.28 -0.04 1.67 1.13 3da9B1 ARG 56 HG3 -0.17 -0.02 0.03 -0.04 1.67 1.47 3da9B1 ARG 56 HD2 -0.01 -0.03 -0.06 -0.04 3.22 3.08 3da9B1 ARG 56 HD3 -0.05 0.06 -0.14 -0.04 3.22 3.05 3da9B1 LYS 57 H -0.14 0.52 0.26 -0.55 8.42 8.50 3da9B1 LYS 57 HA -0.05 0.01 0.34 -0.75 4.32 3.86 3da9B1 LYS 57 HB2 -0.03 0.04 0.12 -0.04 1.87 1.96 3da9B1 LYS 57 HB3 -0.01 -0.07 -0.07 -0.04 1.79 1.61 3da9B1 LYS 57 HG2 0.05 -0.07 -0.12 -0.04 1.46 1.27 3da9B1 LYS 57 HG3 -0.01 0.08 -0.25 -0.04 1.46 1.23 3da9B1 LYS 57 HD2 -0.00 0.12 -0.00 -0.04 1.69 1.77 3da9B1 LYS 57 HD3 0.01 -0.11 -0.05 -0.04 1.68 1.49 3da9B1 LYS 57 HE2 0.02 -0.11 -0.12 -0.04 2.99 2.74 3da9B1 LYS 57 HE3 0.01 0.11 -0.27 -0.04 2.99 2.80 3da9B1 SER 58 H -0.07 0.23 -0.12 -0.55 8.46 7.95 3da9B1 SER 58 HA -0.07 -0.07 0.36 -0.75 4.49 3.95 3da9B1 SER 58 HB2 -0.02 -0.02 0.01 -0.04 3.95 3.88 3da9B1 SER 58 HB3 -0.02 0.07 -0.14 -0.04 3.93 3.80 3da9B1 PRO 59 HA -0.05 0.01 0.31 -0.51 4.44 4.21 3da9B1 PRO 59 HB2 -0.06 0.11 -0.17 -0.04 2.28 2.12 3da9B1 PRO 59 HB3 -0.03 -0.01 0.05 -0.04 2.02 1.99 3da9B1 PRO 59 HG2 -0.04 0.05 -0.01 -0.04 2.03 1.99 3da9B1 PRO 59 HG3 -0.02 0.02 0.04 -0.04 2.03 2.03 3da9B1 PRO 59 HD2 0.00 0.16 0.52 -0.04 3.68 4.32 3da9B1 PRO 59 HD3 -0.01 0.04 0.06 -0.04 3.65 3.70 3da9B1 GLN 60 H -0.08 0.05 0.05 -0.55 8.47 7.95 3da9B1 GLN 60 HA -0.51 0.50 0.52 -0.75 4.36 4.12 3da9B1 GLN 60 HB2 0.01 -0.11 0.19 -0.04 2.15 2.19 3da9B1 GLN 60 HB3 0.15 -0.02 0.02 -0.04 2.02 2.13 3da9B1 GLN 60 HG2 0.04 0.19 0.11 -0.04 2.40 2.69 3da9B1 GLN 60 HG3 0.03 -0.04 0.12 -0.04 2.39 2.46 3da9B1 GLN 60 HE21 0.09 -0.07 -0.01 -0.04 6.97 6.94 3da9B1 GLN 60 HE22 0.14 0.06 0.03 -0.04 7.69 7.88 3da9B1 GLU 61 H -0.75 0.44 0.32 -0.55 8.60 8.06 3da9B1 GLU 61 HA -0.10 0.06 0.52 -0.75 4.29 4.01 3da9B1 GLU 61 HB2 -0.06 -0.00 0.06 -0.04 2.09 2.05 3da9B1 GLU 61 HB3 -0.09 0.03 -0.28 -0.04 1.99 1.61 3da9B1 GLU 61 HG2 -0.17 0.19 -0.18 -0.04 2.34 2.13 3da9B1 GLU 61 HG3 -0.13 0.02 -0.33 -0.04 2.34 1.86 3da9B1 LEU 62 H -0.01 0.12 0.13 -0.55 8.37 8.06 3da9B1 LEU 62 HA 0.05 0.09 0.63 -0.75 4.35 4.38 3da9B1 LEU 62 HB2 0.03 0.02 0.10 -0.04 1.64 1.75 3da9B1 LEU 62 HB3 0.04 -0.03 0.14 -0.04 1.64 1.75 3da9B1 LEU 62 HG 0.10 -0.00 -0.38 -0.04 1.64 1.31 3da9B1 LEU 62 HD13 0.11 0.02 0.02 -0.04 0.93 1.04 3da9B1 LEU 62 HD23 0.17 0.01 -0.13 -0.04 0.89 0.90 3da9B1 LEU 63 H -0.00 0.77 0.47 -0.55 8.37 9.06 3da9B1 LEU 63 HA 0.00 0.16 0.96 -0.75 4.35 4.72 3da9B1 LEU 63 HB2 -0.10 0.03 -0.08 -0.04 1.64 1.46 3da9B1 LEU 63 HB3 -0.10 0.01 -0.06 -0.04 1.64 1.45 3da9B1 LEU 63 HG -0.26 -0.05 -0.15 -0.04 1.64 1.14 3da9B1 LEU 63 HD13 -0.77 -0.00 -0.17 -0.04 0.93 -0.05 3da9B1 LEU 63 HD23 -0.07 0.03 -0.05 -0.04 0.89 0.75 3da9B1 CYS 64 H 0.07 0.36 0.38 -0.55 8.50 8.76 3da9B1 CYS 64 HA 0.12 0.05 0.64 -0.75 4.58 4.64 3da9B1 CYS 64 HB2 0.04 -0.14 -0.26 -0.04 2.97 2.58 3da9B1 CYS 64 HB3 0.06 0.30 0.07 -0.04 2.97 3.36 3da9B1 GLY 65 H 0.15 0.46 0.14 -0.55 8.43 8.63 3da9B1 GLY 65 HA2 0.29 0.21 1.03 -0.51 4.01 5.03 3da9B1 GLY 65 HA3 0.19 -0.03 0.43 -0.51 4.01 4.10 3da9B1 ALA 66 H 0.20 0.41 0.41 -0.55 8.40 8.87 3da9B1 ALA 66 HA 0.14 0.34 0.66 -0.75 4.34 4.74 3da9B1 ALA 66 HB3 0.14 -0.01 -0.19 -0.04 1.41 1.31 3da9B1 SER 67 H 0.17 0.47 0.40 -0.55 8.46 8.96 3da9B1 SER 67 HA 0.23 0.38 0.98 -0.75 4.49 5.33 3da9B1 SER 67 HB2 0.19 -0.00 0.07 -0.04 3.95 4.16 3da9B1 SER 67 HB3 0.19 0.01 -0.07 -0.04 3.93 4.03 3da9B1 LEU 68 H 0.26 0.54 0.34 -0.55 8.37 8.96 3da9B1 LEU 68 HA 0.18 0.13 0.87 -0.75 4.35 4.77 3da9B1 LEU 68 HB2 0.16 0.05 0.03 -0.04 1.64 1.84 3da9B1 LEU 68 HB3 0.18 -0.02 0.16 -0.04 1.64 1.91 3da9B1 LEU 68 HG 0.13 -0.02 -0.16 -0.04 1.64 1.54 3da9B1 LEU 68 HD13 0.17 0.02 -0.03 -0.04 0.93 1.05 3da9B1 LEU 68 HD23 0.10 -0.02 -0.23 -0.04 0.89 0.70 3da9B1 ILE 69 H 0.19 0.57 0.41 -0.55 8.25 8.87 3da9B1 ILE 69 HA 0.06 0.26 1.08 -0.75 4.18 4.83 3da9B1 ILE 69 HB 0.06 -0.02 0.08 -0.04 1.89 1.97 3da9B1 ILE 69 HG12 0.21 0.05 -0.21 -0.04 1.49 1.50 3da9B1 ILE 69 HG13 0.20 -0.02 -0.17 -0.04 1.21 1.18 3da9B1 ILE 69 HG23 0.08 0.00 -0.21 -0.04 0.93 0.77 3da9B1 ILE 69 HD13 0.04 -0.02 -0.14 -0.04 0.88 0.73 3da9B1 SER 70 H 0.21 0.40 0.28 -0.55 8.46 8.80 3da9B1 SER 70 HA 0.21 0.16 0.40 -0.75 4.49 4.51 3da9B1 SER 70 HB2 0.22 -0.00 0.23 -0.04 3.95 4.35 3da9B1 SER 70 HB3 0.19 0.18 -0.07 -0.04 3.93 4.18 3da9B1 ASP 71 H 0.25 0.19 0.17 -0.55 8.40 8.45 3da9B1 ASP 71 HA 0.36 0.20 0.56 -0.75 4.63 4.99 3da9B1 ASP 71 HB2 -0.13 0.13 0.22 -0.04 2.71 2.90 3da9B1 ASP 71 HB3 -0.27 0.02 0.14 -0.04 2.70 2.54 3da9B1 ARG 72 H 0.20 -0.05 -0.25 -0.55 8.46 7.80 3da9B1 ARG 72 HA -0.05 0.28 0.89 -0.75 4.34 4.71 3da9B1 ARG 72 HB2 -0.02 -0.05 -0.03 -0.04 1.90 1.76 3da9B1 ARG 72 HB3 -0.35 0.03 0.10 -0.04 1.80 1.53 3da9B1 ARG 72 HG2 -0.08 0.10 -0.30 -0.04 1.67 1.35 3da9B1 ARG 72 HG3 -0.03 -0.09 -0.34 -0.04 1.67 1.17 3da9B1 ARG 72 HD2 -0.04 -0.02 -0.10 -0.04 3.22 3.02 3da9B1 ARG 72 HD3 -0.05 -0.02 -0.06 -0.04 3.22 3.05 3da9B1 TRP 73 H 0.28 0.06 -0.06 -0.55 7.97 7.70 3da9B1 TRP 73 HA 0.08 0.39 1.13 -0.75 4.62 5.47 3da9B1 TRP 73 HB2 0.06 -0.10 -0.00 -0.04 3.23 3.14 3da9B1 TRP 73 HB3 0.06 0.04 -0.10 -0.04 3.23 3.19 3da9B1 TRP 73 HD1 0.04 -0.12 -0.13 -0.04 7.22 6.96 3da9B1 TRP 73 HE1 0.02 0.05 -0.08 -0.04 10.20 10.15 3da9B1 TRP 73 HE3 0.08 -0.01 -0.20 -0.04 7.59 7.42 3da9B1 TRP 73 HZ2 0.04 0.06 -0.38 -0.04 7.44 7.12 3da9B1 TRP 73 HZ3 0.13 -0.04 -0.30 -0.04 7.13 6.89 3da9B1 TRP 73 HH2 -0.22 0.03 -0.21 -0.04 7.19 6.74 3da9B1 VAL 74 H 0.32 0.63 0.37 -0.55 8.24 9.01 3da9B1 VAL 74 HA 0.21 0.26 1.12 -0.75 4.13 4.97 3da9B1 VAL 74 HB 0.14 -0.00 0.03 -0.04 2.12 2.25 3da9B1 VAL 74 HG13 0.15 0.01 -0.22 -0.04 0.97 0.87 3da9B1 VAL 74 HG23 0.13 -0.01 -0.28 -0.04 0.95 0.74 3da9B1 LEU 75 H 0.19 0.62 0.39 -0.55 8.37 9.03 3da9B1 LEU 75 HA 0.23 0.22 1.04 -0.75 4.35 5.08 3da9B1 LEU 75 HB2 0.18 -0.06 -0.01 -0.04 1.64 1.70 3da9B1 LEU 75 HB3 0.16 -0.01 0.12 -0.04 1.64 1.87 3da9B1 LEU 75 HG 0.18 0.08 -0.12 -0.04 1.64 1.73 3da9B1 LEU 75 HD13 0.24 0.02 -0.00 -0.04 0.93 1.15 3da9B1 LEU 75 HD23 0.15 -0.02 -0.10 -0.04 0.89 0.88 3da9B1 THR 76 H 0.18 0.61 0.40 -0.55 8.28 8.92 3da9B1 THR 76 HA 0.12 0.37 0.76 -0.75 4.39 4.89 3da9B1 THR 76 HB 0.12 0.01 -0.25 -0.04 4.32 4.15 3da9B1 THR 76 HG23 0.09 0.02 -0.29 -0.04 1.22 0.99 3da9B1 ALA 77 H 0.00 0.21 0.23 -0.55 8.40 8.29 3da9B1 ALA 77 HA 0.01 0.26 0.72 -0.75 4.34 4.57 3da9B1 ALA 77 HB3 -0.11 0.02 0.11 -0.04 1.41 1.38 3da9B1 ALA 78 H -0.16 0.12 -0.43 -0.55 8.40 7.38 3da9B1 ALA 78 HA -0.17 0.10 0.27 -0.75 4.34 3.79 3da9B1 ALA 78 HB3 -0.92 0.07 0.11 -0.04 1.41 0.62 3da9B1 HIS 79 H -0.09 0.06 -0.32 -0.55 8.41 7.52 3da9B1 HIS 79 HA 0.13 0.37 0.14 -0.75 4.63 4.52 3da9B1 HIS 79 HB2 -0.21 0.05 0.06 -0.04 3.26 3.13 3da9B1 HIS 79 HB3 0.07 -0.07 0.05 -0.04 3.20 3.21 3da9B1 HIS 79 HD2 -0.04 0.03 -0.24 -0.04 6.97 6.67 3da9B1 HIS 79 HE1 0.05 0.09 0.17 -0.04 7.75 8.01 3da9B1 CYS 80 H -0.29 0.24 -0.59 -0.55 8.50 7.31 3da9B1 CYS 80 HA 0.04 0.12 0.49 -0.75 4.58 4.47 3da9B1 CYS 80 HB2 -0.06 0.19 -0.01 -0.04 2.97 3.05 3da9B1 CYS 80 HB3 0.01 0.00 -0.11 -0.04 2.97 2.83 3da9B1 LEU 81 H 0.04 0.46 -0.25 -0.55 8.37 8.07 3da9B1 LEU 81 HA 0.34 0.15 0.68 -0.75 4.35 4.77 3da9B1 LEU 81 HB2 0.06 0.05 -0.00 -0.04 1.64 1.71 3da9B1 LEU 81 HB3 0.12 -0.00 -0.08 -0.04 1.64 1.64 3da9B1 LEU 81 HG 0.06 -0.02 -0.32 -0.04 1.64 1.33 3da9B1 LEU 81 HD13 0.09 -0.02 -0.22 -0.04 0.93 0.73 3da9B1 LEU 81 HD23 0.09 0.03 -0.24 -0.04 0.89 0.73 3da9B1 LEU 82 H 0.09 0.48 0.04 -0.55 8.37 8.44 3da9B1 LEU 82 HA -0.02 0.24 0.73 -0.75 4.35 4.54 3da9B1 LEU 82 HB2 0.04 0.02 -0.17 -0.04 1.64 1.49 3da9B1 LEU 82 HB3 0.15 -0.05 0.05 -0.04 1.64 1.75 3da9B1 LEU 82 HG -0.26 -0.04 -0.24 -0.04 1.64 1.06 3da9B1 LEU 82 HD13 -0.22 0.04 0.05 -0.04 0.93 0.76 3da9B1 LEU 82 HD23 0.12 -0.02 -0.04 -0.04 0.89 0.91 3da9B1 TYR 83 H -0.04 0.75 0.01 -0.55 8.29 8.45 3da9B1 TYR 83 HA -0.19 0.07 0.50 -0.75 4.56 4.19 3da9B1 TYR 83 HB2 0.04 0.16 -0.10 -0.04 3.06 3.12 3da9B1 TYR 83 HB3 -0.04 -0.03 0.11 -0.04 2.98 2.98 3da9B1 TYR 83 HD2 -0.43 -0.01 0.06 -0.04 7.15 6.73 3da9B1 TYR 83 HE2 -1.05 0.03 -0.01 -0.04 6.85 5.78 3da9B1 PRO 84 HA -0.35 0.03 0.44 -0.51 4.44 4.05 3da9B1 PRO 84 HB2 -0.84 0.05 -0.01 -0.04 2.28 1.45 3da9B1 PRO 84 HB3 -0.52 0.03 0.05 -0.04 2.02 1.53 3da9B1 PRO 84 HG2 -2.75 0.02 0.02 -0.04 2.03 -0.73 3da9B1 PRO 84 HG3 -0.88 0.06 0.03 -0.04 2.03 1.21 3da9B1 PRO 84 HD2 -1.52 0.10 0.07 -0.04 3.68 2.29 3da9B1 PRO 84 HD3 -0.88 0.12 -0.07 -0.04 3.65 2.77 3da9B1 PRO 85 HA -0.11 0.07 0.51 -0.51 4.44 4.40 3da9B1 PRO 85 HB2 -0.70 0.04 -0.06 -0.04 2.28 1.51 3da9B1 PRO 85 HB3 -0.16 0.03 0.08 -0.04 2.02 1.93 3da9B1 PRO 85 HG2 -0.82 0.12 0.02 -0.04 2.03 1.31 3da9B1 PRO 85 HG3 -0.20 0.03 0.04 -0.04 2.03 1.85 3da9B1 PRO 85 HD2 -1.73 0.04 -0.19 -0.04 3.68 1.76 3da9B1 PRO 85 HD3 -0.50 0.07 0.01 -0.04 3.65 3.18 3da9B1 TRP 86 H -0.07 0.41 -0.36 -0.55 7.97 7.40 3da9B1 TRP 86 HA 0.01 0.19 0.86 -0.75 4.62 4.94 3da9B1 TRP 86 HB2 0.24 0.05 0.04 -0.04 3.23 3.52 3da9B1 TRP 86 HB3 0.10 0.01 0.13 -0.04 3.23 3.42 3da9B1 TRP 86 HD1 0.09 0.20 -0.39 -0.04 7.22 7.08 3da9B1 TRP 86 HE1 0.14 -0.01 -0.06 -0.04 10.20 10.23 3da9B1 TRP 86 HE3 0.16 0.05 -0.02 -0.04 7.59 7.74 3da9B1 TRP 86 HZ2 0.05 -0.02 -0.01 -0.04 7.44 7.41 3da9B1 TRP 86 HZ3 0.03 0.00 -0.01 -0.04 7.13 7.11 3da9B1 TRP 86 HH2 -0.03 -0.04 -0.00 -0.04 7.19 7.07 3da9B1 ASP 87 H -0.01 0.48 -0.22 -0.55 8.40 8.11 3da9B1 ASP 87 HA -0.08 -0.00 0.26 -0.75 4.63 4.05 3da9B1 ASP 87 HB2 0.01 0.17 -0.02 -0.04 2.71 2.83 3da9B1 ASP 87 HB3 -0.04 -0.06 0.18 -0.04 2.70 2.74 3da9B1 LYS 88 H -0.02 0.33 -0.30 -0.55 8.42 7.89 3da9B1 LYS 88 HA -0.30 0.18 0.79 -0.75 4.32 4.23 3da9B1 LYS 88 HB2 0.17 0.09 -0.13 -0.04 1.87 1.96 3da9B1 LYS 88 HB3 0.14 -0.13 -0.02 -0.04 1.79 1.73 3da9B1 LYS 88 HG2 -0.11 0.00 -0.55 -0.04 1.46 0.76 3da9B1 LYS 88 HG3 -0.23 0.03 -0.11 -0.04 1.46 1.11 3da9B1 LYS 88 HD2 0.25 0.00 -0.47 -0.04 1.69 1.43 3da9B1 LYS 88 HD3 0.39 0.34 -0.47 -0.04 1.68 1.91 3da9B1 LYS 88 HE2 0.41 0.00 -0.06 -0.04 2.99 3.30 3da9B1 LYS 88 HE3 0.47 -0.08 -0.08 -0.04 2.99 3.26 3da9B1 ASN 89 H -0.49 0.21 -0.11 -0.55 8.53 7.60 3da9B1 ASN 89 HA -0.12 0.19 0.55 -0.75 4.76 4.62 3da9B1 ASN 89 HB2 -0.17 0.01 -0.19 -0.04 2.88 2.48 3da9B1 ASN 89 HB3 -0.15 -0.02 0.04 -0.04 2.79 2.62 3da9B1 ASN 89 HD21 -0.06 -0.03 -0.03 -0.04 7.03 6.87 3da9B1 ASN 89 HD22 -0.10 -0.02 -0.04 -0.04 7.74 7.54 3da9B1 PHE 90 H -0.01 0.59 0.18 -0.55 8.34 8.55 3da9B1 PHE 90 HA -0.00 0.03 0.52 -0.75 4.62 4.41 3da9B1 PHE 90 HB2 0.01 0.01 0.09 -0.04 3.15 3.22 3da9B1 PHE 90 HB3 0.00 0.05 -0.00 -0.04 3.06 3.07 3da9B1 PHE 90 HD2 0.02 0.04 0.06 -0.04 7.28 7.36 3da9B1 PHE 90 HE2 0.03 0.06 -0.02 -0.04 7.38 7.41 3da9B1 PHE 90 HZ 0.02 0.02 -0.02 -0.04 7.32 7.30 3da9B1 THR 91 H 0.14 0.10 0.20 -0.55 8.28 8.17 3da9B1 THR 91 HA 0.05 0.26 0.88 -0.75 4.39 4.83 3da9B1 THR 91 HB 0.01 -0.10 0.15 -0.04 4.32 4.35 3da9B1 THR 91 HG23 0.01 0.04 0.00 -0.04 1.22 1.23 3da9B1 GLU 92 H -0.00 0.17 0.09 -0.55 8.60 8.32 3da9B1 GLU 92 HA -0.00 0.06 0.29 -0.75 4.29 3.89 3da9B1 GLU 92 HB2 -0.02 -0.06 0.11 -0.04 2.09 2.08 3da9B1 GLU 92 HB3 -0.03 0.24 -0.09 -0.04 1.99 2.08 3da9B1 GLU 92 HG2 -0.07 0.33 -0.42 -0.04 2.34 2.13 3da9B1 GLU 92 HG3 -0.05 -0.07 -0.23 -0.04 2.34 1.95 3da9B1 ASN 93 H 0.01 0.04 -0.19 -0.55 8.53 7.83 3da9B1 ASN 93 HA -0.00 0.15 0.31 -0.75 4.76 4.47 3da9B1 ASN 93 HB2 0.01 -0.04 0.04 -0.04 2.88 2.85 3da9B1 ASN 93 HB3 0.00 0.03 0.08 -0.04 2.79 2.87 3da9B1 ASN 93 HD21 -0.01 0.02 0.02 -0.04 7.03 7.02 3da9B1 ASN 93 HD22 -0.00 -0.01 0.02 -0.04 7.74 7.71 3da9B1 ASP 94 H 0.04 0.36 -0.41 -0.55 8.40 7.85 3da9B1 ASP 94 HA 0.03 0.07 0.55 -0.75 4.63 4.52 3da9B1 ASP 94 HB2 0.16 0.15 0.12 -0.04 2.71 3.10 3da9B1 ASP 94 HB3 0.18 0.01 0.12 -0.04 2.70 2.97 3da9B1 LEU 95 H -0.02 0.41 -0.16 -0.55 8.37 8.05 3da9B1 LEU 95 HA -0.10 0.23 1.02 -0.75 4.35 4.74 3da9B1 LEU 95 HB2 -0.04 -0.04 -0.15 -0.04 1.64 1.37 3da9B1 LEU 95 HB3 -0.11 0.03 -0.05 -0.04 1.64 1.46 3da9B1 LEU 95 HG -0.07 -0.10 -0.18 -0.04 1.64 1.25 3da9B1 LEU 95 HD13 0.00 -0.02 -0.23 -0.04 0.93 0.64 3da9B1 LEU 95 HD23 -0.59 0.01 -0.20 -0.04 0.89 0.06 3da9B1 LEU 96 H 0.04 0.71 0.37 -0.55 8.37 8.94 3da9B1 LEU 96 HA 0.02 0.17 0.84 -0.75 4.35 4.64 3da9B1 LEU 96 HB2 0.17 -0.02 0.01 -0.04 1.64 1.76 3da9B1 LEU 96 HB3 0.05 0.03 0.01 -0.04 1.64 1.69 3da9B1 LEU 96 HG 0.06 -0.01 -0.32 -0.04 1.64 1.34 3da9B1 LEU 96 HD13 0.10 -0.01 -0.11 -0.04 0.93 0.86 3da9B1 LEU 96 HD23 0.02 0.01 -0.03 -0.04 0.89 0.84 3da9B1 VAL 97 H 0.03 0.60 0.27 -0.55 8.24 8.58 3da9B1 VAL 97 HA 0.05 0.35 1.09 -0.75 4.13 4.86 3da9B1 VAL 97 HB 0.07 0.02 -0.07 -0.04 2.12 2.10 3da9B1 VAL 97 HG13 0.05 -0.00 -0.24 -0.04 0.97 0.73 3da9B1 VAL 97 HG23 0.04 0.00 -0.12 -0.04 0.95 0.83 3da9B1 ARG 98 H 0.01 0.69 0.28 -0.55 8.46 8.89 3da9B1 ARG 98 HA -0.02 0.25 1.02 -0.75 4.34 4.83 3da9B1 ARG 98 HB2 -0.17 -0.03 0.11 -0.04 1.90 1.76 3da9B1 ARG 98 HB3 -0.14 -0.02 -0.04 -0.04 1.80 1.55 3da9B1 ARG 98 HG2 -0.15 -0.01 -0.18 -0.04 1.67 1.28 3da9B1 ARG 98 HG3 -0.10 -0.01 -0.32 -0.04 1.67 1.20 3da9B1 ARG 98 HD2 -0.94 0.00 -0.15 -0.04 3.22 2.10 3da9B1 ARG 98 HD3 -0.46 0.03 -0.11 -0.04 3.22 2.64 3da9B1 ILE 99 H 0.02 0.74 0.36 -0.55 8.25 8.82 3da9B1 ILE 99 HA 0.10 0.22 0.85 -0.75 4.18 4.60 3da9B1 ILE 99 HB 0.08 -0.02 0.06 -0.04 1.89 1.97 3da9B1 ILE 99 HG12 0.10 0.01 -0.30 -0.04 1.49 1.26 3da9B1 ILE 99 HG13 0.06 0.01 -0.28 -0.04 1.21 0.95 3da9B1 ILE 99 HG23 0.11 0.04 -0.03 -0.04 0.93 1.01 3da9B1 ILE 99 HD13 0.09 -0.01 -0.15 -0.04 0.88 0.77 3da9B1 GLY 100 H 0.11 0.37 0.25 -0.55 8.43 8.60 3da9B1 GLY 100 HA2 0.09 0.40 0.31 -0.51 4.01 4.30 3da9B1 GLY 100 HA3 0.07 0.09 0.42 -0.51 4.01 4.08 3da9B1 LYS 101 H 0.16 0.10 -0.08 -0.55 8.42 8.04 3da9B1 LYS 101 HA 0.02 0.03 0.36 -0.75 4.32 3.98 3da9B1 LYS 101 HB2 0.11 0.02 -0.10 -0.04 1.87 1.86 3da9B1 LYS 101 HB3 -0.03 0.14 -0.16 -0.04 1.79 1.69 3da9B1 LYS 101 HG2 -0.14 -0.08 -0.12 -0.04 1.46 1.07 3da9B1 LYS 101 HG3 -0.09 -0.05 -0.37 -0.04 1.46 0.91 3da9B1 LYS 101 HD2 -0.28 -0.07 -0.11 -0.04 1.69 1.18 3da9B1 LYS 101 HD3 -0.47 0.00 -0.10 -0.04 1.68 1.07 3da9B1 LYS 101 HE2 -0.45 0.09 -0.07 -0.04 2.99 2.51 3da9B1 LYS 101 HE3 -0.52 0.15 -0.05 -0.04 2.99 2.53 3da9B1 HIS 102 H 0.14 0.05 0.11 -0.55 8.41 8.17 3da9B1 HIS 102 HA 0.21 0.16 0.75 -0.75 4.63 5.00 3da9B1 HIS 102 HB2 0.01 0.06 -0.09 -0.04 3.26 3.20 3da9B1 HIS 102 HB3 -0.00 -0.09 0.13 -0.04 3.20 3.19 3da9B1 HIS 102 HD2 -0.02 0.04 -0.03 -0.04 6.97 6.92 3da9B1 HIS 102 HE1 -0.00 0.01 -0.07 -0.04 7.75 7.64 3da9B1 SER 103 H 0.10 0.04 0.15 -0.55 8.46 8.20 3da9B1 SER 103 HA -0.00 0.22 0.69 -0.75 4.49 4.64 3da9B1 SER 103 HB2 0.01 0.01 0.13 -0.04 3.95 4.06 3da9B1 SER 103 HB3 -0.04 0.02 0.07 -0.04 3.93 3.94 3da9B1 ARG 104 H 0.04 0.57 0.19 -0.55 8.46 8.71 3da9B1 ARG 104 HA -0.76 0.06 0.40 -0.75 4.34 3.30 3da9B1 ARG 104 HB2 0.23 0.03 -0.08 -0.04 1.90 2.04 3da9B1 ARG 104 HB3 0.01 -0.02 0.13 -0.04 1.80 1.89 3da9B1 ARG 104 HG2 -0.08 -0.07 -0.20 -0.04 1.67 1.29 3da9B1 ARG 104 HG3 -0.14 -0.05 0.00 -0.04 1.67 1.44 3da9B1 ARG 104 HD2 0.08 -0.03 0.02 -0.04 3.22 3.25 3da9B1 ARG 104 HD3 0.18 0.11 0.04 -0.04 3.22 3.51 3da9B1 THR 105 H -0.06 0.02 0.01 -0.55 8.28 7.70 3da9B1 THR 105 HA -0.09 0.25 0.45 -0.75 4.39 4.25 3da9B1 THR 105 HB -0.01 -0.00 -0.01 -0.04 4.32 4.25 3da9B1 THR 105 HG23 -0.01 0.02 -0.07 -0.04 1.22 1.12 3da9B1 ARG 106 H -0.07 -0.06 -0.12 -0.55 8.46 7.66 3da9B1 ARG 106 HA -0.02 0.05 0.36 -0.75 4.34 3.98 3da9B1 ARG 106 HB2 -0.03 0.01 0.04 -0.04 1.90 1.88 3da9B1 ARG 106 HB3 -0.05 -0.07 0.02 -0.04 1.80 1.66 3da9B1 ARG 106 HG2 -0.10 -0.11 -0.80 -0.04 1.67 0.62 3da9B1 ARG 106 HG3 -0.04 0.09 -0.17 -0.04 1.67 1.50 3da9B1 ARG 106 HD2 -0.05 0.05 -0.06 -0.04 3.22 3.11 3da9B1 ARG 106 HD3 -0.03 -0.01 -0.04 -0.04 3.22 3.10 3da9B1 TYR 107 H 0.07 0.13 0.13 -0.55 8.29 8.06 3da9B1 TYR 107 HA -0.14 0.19 0.80 -0.75 4.56 4.65 3da9B1 TYR 107 HB2 -0.11 0.09 0.07 -0.04 3.06 3.07 3da9B1 TYR 107 HB3 -0.07 -0.04 0.17 -0.04 2.98 3.00 3da9B1 TYR 107 HD2 -0.10 0.02 -0.05 -0.04 7.15 6.98 3da9B1 TYR 107 HE2 -0.07 -0.01 -0.09 -0.04 6.85 6.64 3da9B1 GLU 108 H -0.44 0.26 -0.08 -0.55 8.60 7.80 3da9B1 GLU 108 HA -0.25 0.10 0.44 -0.75 4.29 3.82 3da9B1 GLU 108 HB2 -0.25 0.00 0.13 -0.04 2.09 1.94 3da9B1 GLU 108 HB3 -0.22 0.04 0.07 -0.04 1.99 1.85 3da9B1 GLU 108 HG2 -0.12 0.02 -0.08 -0.04 2.34 2.12 3da9B1 GLU 108 HG3 -0.15 0.13 -0.23 -0.04 2.34 2.05 3da9B1 ARG 109 H -0.32 0.37 0.21 -0.55 8.46 8.17 3da9B1 ARG 109 HA -0.37 0.02 0.33 -0.75 4.34 3.56 3da9B1 ARG 109 HB2 0.01 0.07 0.12 -0.04 1.90 2.06 3da9B1 ARG 109 HB3 -0.06 -0.00 0.11 -0.04 1.80 1.81 3da9B1 ARG 109 HG2 0.00 0.02 -0.12 -0.04 1.67 1.53 3da9B1 ARG 109 HG3 0.10 -0.02 0.04 -0.04 1.67 1.74 3da9B1 ARG 109 HD2 0.06 -0.00 -0.00 -0.04 3.22 3.23 3da9B1 ARG 109 HD3 0.14 0.01 0.01 -0.04 3.22 3.34 3da9B1 ASN 110 H -0.08 0.14 0.17 -0.55 8.53 8.22 3da9B1 ASN 110 HA -0.03 0.02 0.35 -0.75 4.76 4.34 3da9B1 ASN 110 HB2 -0.06 0.21 0.12 -0.04 2.88 3.11 3da9B1 ASN 110 HB3 -0.02 -0.02 0.19 -0.04 2.79 2.90 3da9B1 ASN 110 HD21 -0.00 -0.03 -0.03 -0.04 7.03 6.93 3da9B1 ASN 110 HD22 -0.01 0.01 -0.02 -0.04 7.74 7.68 3da9B1 ILE 111 H -0.18 0.34 -0.32 -0.55 8.25 7.53 3da9B1 ILE 111 HA -0.12 0.12 0.92 -0.75 4.18 4.35 3da9B1 ILE 111 HB -0.26 -0.04 0.02 -0.04 1.89 1.57 3da9B1 ILE 111 HG12 -0.44 -0.02 -0.06 -0.04 1.49 0.94 3da9B1 ILE 111 HG13 -0.20 0.06 -0.50 -0.04 1.21 0.53 3da9B1 ILE 111 HG23 -0.56 0.00 -0.09 -0.04 0.93 0.24 3da9B1 ILE 111 HD13 -0.31 -0.04 -0.07 -0.04 0.88 0.43 3da9B1 GLU 112 H -0.22 0.35 0.18 -0.55 8.60 8.36 3da9B1 GLU 112 HA -0.04 0.30 0.74 -0.75 4.29 4.54 3da9B1 GLU 112 HB2 -0.09 0.06 -0.08 -0.04 2.09 1.94 3da9B1 GLU 112 HB3 -0.15 -0.08 -0.10 -0.04 1.99 1.63 3da9B1 GLU 112 HG2 -0.43 -0.02 -0.01 -0.04 2.34 1.84 3da9B1 GLU 112 HG3 -0.19 -0.01 -0.29 -0.04 2.34 1.81 3da9B1 LYS 113 H 0.01 0.68 0.35 -0.55 8.42 8.90 3da9B1 LYS 113 HA 0.02 0.11 0.75 -0.75 4.32 4.45 3da9B1 LYS 113 HB2 0.05 -0.02 0.08 -0.04 1.87 1.93 3da9B1 LYS 113 HB3 0.04 0.01 -0.00 -0.04 1.79 1.80 3da9B1 LYS 113 HG2 0.05 0.09 -0.28 -0.04 1.46 1.28 3da9B1 LYS 113 HG3 0.05 -0.03 -0.03 -0.04 1.46 1.41 3da9B1 LYS 113 HD2 0.03 -0.05 0.03 -0.04 1.69 1.65 3da9B1 LYS 113 HD3 0.02 0.10 0.17 -0.04 1.68 1.93 3da9B1 LYS 113 HE2 0.04 0.00 -0.11 -0.04 2.99 2.88 3da9B1 LYS 113 HE3 0.03 -0.08 -0.05 -0.04 2.99 2.85 3da9B1 ILE 114 H 0.04 0.18 0.11 -0.55 8.25 8.03 3da9B1 ILE 114 HA 0.00 0.33 1.08 -0.75 4.18 4.84 3da9B1 ILE 114 HB 0.02 -0.04 0.09 -0.04 1.89 1.92 3da9B1 ILE 114 HG12 -0.03 0.05 -0.15 -0.04 1.49 1.32 3da9B1 ILE 114 HG13 0.09 -0.08 -0.22 -0.04 1.21 0.95 3da9B1 ILE 114 HG23 -0.01 0.01 -0.12 -0.04 0.93 0.76 3da9B1 ILE 114 HD13 0.02 0.00 -0.09 -0.04 0.88 0.76 3da9B1 SER 115 H 0.02 0.81 0.38 -0.55 8.46 9.12 3da9B1 SER 115 HA 0.01 0.16 1.01 -0.75 4.49 4.91 3da9B1 SER 115 HB2 0.02 -0.03 0.00 -0.04 3.95 3.90 3da9B1 SER 115 HB3 0.00 0.00 0.06 -0.04 3.93 3.95 3da9B1 MET 116 H -0.01 0.11 0.21 -0.55 8.47 8.24 3da9B1 MET 116 HA -0.00 0.24 0.90 -0.75 4.52 4.90 3da9B1 MET 116 HB2 -0.02 -0.07 0.09 -0.04 2.15 2.10 3da9B1 MET 116 HB3 -0.02 0.11 0.01 -0.04 2.03 2.09 3da9B1 MET 116 HG2 -0.00 0.10 0.01 -0.04 2.63 2.70 3da9B1 MET 116 HG3 -0.00 -0.05 -0.11 -0.04 2.56 2.36 3da9B1 MET 116 HE3 -0.01 0.00 -0.03 -0.04 2.10 2.02 3da9B1 LEU 117 H -0.02 0.31 0.15 -0.55 8.37 8.27 3da9B1 LEU 117 HA -0.05 0.13 0.66 -0.75 4.35 4.33 3da9B1 LEU 117 HB2 -0.02 0.07 0.10 -0.04 1.64 1.75 3da9B1 LEU 117 HB3 -0.04 -0.04 -0.16 -0.04 1.64 1.36 3da9B1 LEU 117 HG -0.00 0.07 -0.14 -0.04 1.64 1.52 3da9B1 LEU 117 HD13 0.00 0.01 -0.16 -0.04 0.93 0.74 3da9B1 LEU 117 HD23 0.00 -0.01 -0.30 -0.04 0.89 0.54 3da9B1 GLU 118 H -0.10 0.58 0.28 -0.55 8.60 8.82 3da9B1 GLU 118 HA -0.06 0.07 0.70 -0.75 4.29 4.25 3da9B1 GLU 118 HB2 -0.09 -0.01 -0.19 -0.04 2.09 1.76 3da9B1 GLU 118 HB3 -0.14 0.04 -0.10 -0.04 1.99 1.75 3da9B1 GLU 118 HG2 -0.07 -0.03 -0.23 -0.04 2.34 1.96 3da9B1 GLU 118 HG3 -0.05 -0.05 0.01 -0.04 2.34 2.20 3da9B1 LYS 119 H -0.13 0.38 0.21 -0.55 8.42 8.32 3da9B1 LYS 119 HA -0.17 0.09 0.70 -0.75 4.32 4.18 3da9B1 LYS 119 HB2 -0.17 0.08 -0.28 -0.04 1.87 1.46 3da9B1 LYS 119 HB3 -0.22 -0.04 -0.06 -0.04 1.79 1.43 3da9B1 LYS 119 HG2 -0.65 -0.02 -0.06 -0.04 1.46 0.69 3da9B1 LYS 119 HG3 -0.83 0.16 -0.05 -0.04 1.46 0.71 3da9B1 LYS 119 HD2 -0.21 -0.07 0.17 -0.04 1.69 1.54 3da9B1 LYS 119 HD3 -0.18 0.03 0.06 -0.04 1.68 1.56 3da9B1 LYS 119 HE2 -0.21 -0.02 0.03 -0.04 2.99 2.75 3da9B1 LYS 119 HE3 -0.31 0.08 0.07 -0.04 2.99 2.79 3da9B1 ILE 120 H -0.23 0.17 0.17 -0.55 8.25 7.80 3da9B1 ILE 120 HA 0.01 0.25 0.96 -0.75 4.18 4.64 3da9B1 ILE 120 HB -0.05 -0.04 0.07 -0.04 1.89 1.83 3da9B1 ILE 120 HG12 0.04 0.06 -0.13 -0.04 1.49 1.43 3da9B1 ILE 120 HG13 -0.02 -0.11 -0.26 -0.04 1.21 0.78 3da9B1 ILE 120 HG23 0.07 0.01 -0.25 -0.04 0.93 0.71 3da9B1 ILE 120 HD13 0.04 -0.00 -0.28 -0.04 0.88 0.60 3da9B1 TYR 121 H 0.31 0.81 0.27 -0.55 8.29 9.13 3da9B1 TYR 121 HA 0.20 0.16 0.88 -0.75 4.56 5.05 3da9B1 TYR 121 HB2 0.33 -0.11 0.12 -0.04 3.06 3.36 3da9B1 TYR 121 HB3 0.38 0.02 -0.03 -0.04 2.98 3.30 3da9B1 TYR 121 HD2 0.25 0.01 -0.17 -0.04 7.15 7.20 3da9B1 TYR 121 HE2 -0.50 0.00 -0.12 -0.04 6.85 6.19 3da9B1 ILE 122 H 0.27 0.22 0.10 -0.55 8.25 8.28 3da9B1 ILE 122 HA 0.16 0.13 0.97 -0.75 4.18 4.69 3da9B1 ILE 122 HB 0.16 0.01 0.06 -0.04 1.89 2.07 3da9B1 ILE 122 HG12 0.06 0.01 -0.04 -0.04 1.49 1.47 3da9B1 ILE 122 HG13 0.12 -0.11 -0.25 -0.04 1.21 0.93 3da9B1 ILE 122 HG23 0.08 0.05 0.02 -0.04 0.93 1.04 3da9B1 ILE 122 HD13 0.09 0.02 -0.10 -0.04 0.88 0.85 3da9B1 HIS 123 H -0.23 0.49 0.32 -0.55 8.41 8.44 3da9B1 HIS 123 HA -1.08 0.06 0.40 -0.75 4.63 3.26 3da9B1 HIS 123 HB2 -0.90 0.08 0.21 -0.04 3.26 2.61 3da9B1 HIS 123 HB3 -0.29 0.00 0.20 -0.04 3.20 3.07 3da9B1 HIS 123 HD2 -0.86 0.01 0.01 -0.04 6.97 6.08 3da9B1 HIS 123 HE1 -0.10 0.04 -0.01 -0.04 7.75 7.63 3da9B1 PRO 124 HA 0.13 0.15 0.43 -0.51 4.44 4.63 3da9B1 PRO 124 HB2 0.08 0.02 0.04 -0.04 2.28 2.38 3da9B1 PRO 124 HB3 0.11 0.06 0.15 -0.04 2.02 2.30 3da9B1 PRO 124 HG2 -0.06 -0.02 0.06 -0.04 2.03 1.97 3da9B1 PRO 124 HG3 0.06 0.05 0.08 -0.04 2.03 2.18 3da9B1 PRO 124 HD2 -1.34 -0.00 0.23 -0.04 3.68 2.53 3da9B1 PRO 124 HD3 0.04 0.20 0.22 -0.04 3.65 4.07 3da9B1 ARG 125 H 0.58 0.03 -0.33 -0.55 8.46 8.20 3da9B1 ARG 125 HA 0.06 0.27 0.86 -0.75 4.34 4.77 3da9B1 ARG 125 HB2 0.08 -0.04 0.01 -0.04 1.90 1.91 3da9B1 ARG 125 HB3 0.00 -0.01 0.11 -0.04 1.80 1.86 3da9B1 ARG 125 HG2 0.06 0.10 -0.14 -0.04 1.67 1.64 3da9B1 ARG 125 HG3 0.13 -0.06 -0.14 -0.04 1.67 1.57 3da9B1 ARG 125 HD2 0.06 0.01 -0.03 -0.04 3.22 3.22 3da9B1 ARG 125 HD3 0.10 -0.03 -0.02 -0.04 3.22 3.23 3da9B1 TYR 126 H 0.24 0.38 -0.33 -0.55 8.29 8.03 3da9B1 TYR 126 HA -0.08 0.20 0.56 -0.75 4.56 4.49 3da9B1 TYR 126 HB2 0.01 0.05 0.24 -0.04 3.06 3.32 3da9B1 TYR 126 HB3 0.11 0.14 0.14 -0.04 2.98 3.33 3da9B1 TYR 126 HD2 0.14 0.11 -0.18 -0.04 7.15 7.18 3da9B1 TYR 126 HE2 0.15 0.08 -0.12 -0.04 6.85 6.92 3da9B1 ASN 127 H -0.06 0.66 0.11 -0.55 8.53 8.69 3da9B1 ASN 127 HA -0.47 0.18 0.76 -0.75 4.76 4.47 3da9B1 ASN 127 HB2 -0.18 0.21 0.06 -0.04 2.88 2.93 3da9B1 ASN 127 HB3 -0.18 -0.24 0.28 -0.04 2.79 2.61 3da9B1 ASN 127 HD21 -0.20 0.05 0.02 -0.04 7.03 6.86 3da9B1 ASN 127 HD22 -0.16 0.07 0.03 -0.04 7.74 7.63 3da9B1 TRP 128 H -0.91 0.39 0.00 -0.55 7.97 6.90 3da9B1 TRP 128 HA -0.29 0.09 0.56 -0.75 4.62 4.23 3da9B1 TRP 128 HB2 -0.17 0.02 0.07 -0.04 3.23 3.10 3da9B1 TRP 128 HB3 -0.65 0.07 0.00 -0.04 3.23 2.61 3da9B1 TRP 128 HD1 -0.50 0.07 -0.05 -0.04 7.22 6.70 3da9B1 TRP 128 HE1 -0.09 0.04 0.00 -0.04 10.20 10.12 3da9B1 TRP 128 HE3 -0.34 0.02 -0.34 -0.04 7.59 6.88 3da9B1 TRP 128 HZ2 -0.08 0.02 -0.01 -0.04 7.44 7.33 3da9B1 TRP 128 HZ3 -0.20 0.02 -0.07 -0.04 7.13 6.85 3da9B1 TRP 128 HH2 -0.11 0.01 -0.03 -0.04 7.19 7.03 3da9B1 ARG 129 H -0.93 0.03 -0.16 -0.55 8.46 6.85 3da9B1 ARG 129 HA -0.36 0.15 0.38 -0.75 4.34 3.75 3da9B1 ARG 129 HB2 -0.58 -0.06 0.05 -0.04 1.90 1.27 3da9B1 ARG 129 HB3 -0.45 0.06 0.02 -0.04 1.80 1.39 3da9B1 ARG 129 HG2 -1.55 0.05 0.00 -0.04 1.67 0.13 3da9B1 ARG 129 HG3 -2.03 -0.07 0.05 -0.04 1.67 -0.42 3da9B1 ARG 129 HD2 -0.60 -0.00 0.01 -0.04 3.22 2.59 3da9B1 ARG 129 HD3 -0.44 0.02 0.00 -0.04 3.22 2.75 3da9B1 GLU 130 H -0.31 -0.08 -0.30 -0.55 8.60 7.36 3da9B1 GLU 130 HA -0.19 0.31 0.89 -0.75 4.29 4.55 3da9B1 GLU 130 HB2 -0.22 -0.01 -0.07 -0.04 2.09 1.75 3da9B1 GLU 130 HB3 -0.21 -0.12 0.12 -0.04 1.99 1.74 3da9B1 GLU 130 HG2 -0.18 0.03 -0.18 -0.04 2.34 1.97 3da9B1 GLU 130 HG3 -0.15 0.04 -0.01 -0.04 2.34 2.17 3da9B1 ASN 131 H -0.22 0.00 0.16 -0.55 8.53 7.93 3da9B1 ASN 131 HA -0.44 0.30 0.93 -0.75 4.76 4.79 3da9B1 ASN 131 HB2 -0.33 0.11 0.11 -0.04 2.88 2.74 3da9B1 ASN 131 HB3 -0.26 -0.00 -0.13 -0.04 2.79 2.36 3da9B1 ASN 131 HD21 -0.09 -0.09 -0.06 -0.04 7.03 6.75 3da9B1 ASN 131 HD22 -0.11 0.40 -0.03 -0.04 7.74 7.96 3da9B1 LEU 132 H -0.17 0.33 0.15 -0.55 8.37 8.14 3da9B1 LEU 132 HA 0.08 0.08 0.19 -0.75 4.35 3.95 3da9B1 LEU 132 HB2 -0.15 0.20 0.01 -0.04 1.64 1.67 3da9B1 LEU 132 HB3 0.17 -0.11 0.16 -0.04 1.64 1.81 3da9B1 LEU 132 HG -0.26 0.02 -0.24 -0.04 1.64 1.12 3da9B1 LEU 132 HD13 -0.22 -0.02 -0.07 -0.04 0.93 0.58 3da9B1 LEU 132 HD23 0.09 -0.00 -0.01 -0.04 0.89 0.93 3da9B1 ASP 133 H -0.08 -0.02 -0.23 -0.55 8.40 7.52 3da9B1 ASP 133 HA 0.04 0.05 0.43 -0.75 4.63 4.39 3da9B1 ASP 133 HB2 -0.07 0.03 0.07 -0.04 2.71 2.70 3da9B1 ASP 133 HB3 -0.08 0.03 0.06 -0.04 2.70 2.67 3da9B1 ARG 134 H -0.01 0.11 0.15 -0.55 8.46 8.16 3da9B1 ARG 134 HA -0.12 0.04 0.31 -0.75 4.34 3.81 3da9B1 ARG 134 HB2 -0.25 0.14 -0.10 -0.04 1.90 1.65 3da9B1 ARG 134 HB3 -0.82 -0.04 0.08 -0.04 1.80 0.98 3da9B1 ARG 134 HG2 -0.24 0.00 -0.00 -0.04 1.67 1.39 3da9B1 ARG 134 HG3 -0.16 -0.07 -0.27 -0.04 1.67 1.12 3da9B1 ARG 134 HD2 -0.39 0.03 -0.20 -0.04 3.22 2.62 3da9B1 ARG 134 HD3 -0.68 -0.02 -0.05 -0.04 3.22 2.42 3da9B1 ASP 135 H 0.09 0.19 -0.06 -0.55 8.40 8.07 3da9B1 ASP 135 HA -0.01 0.05 0.49 -0.75 4.63 4.41 3da9B1 ASP 135 HB2 0.22 0.45 0.16 -0.04 2.71 3.49 3da9B1 ASP 135 HB3 0.15 -0.04 0.27 -0.04 2.70 3.04 3da9B1 ILE 136 H -0.17 0.53 0.32 -0.55 8.25 8.38 3da9B1 ILE 136 HA 0.04 0.33 0.95 -0.75 4.18 4.74 3da9B1 ILE 136 HB 0.04 -0.03 -0.36 -0.04 1.89 1.50 3da9B1 ILE 136 HG12 0.39 -0.01 -0.12 -0.04 1.49 1.72 3da9B1 ILE 136 HG13 0.19 0.16 0.11 -0.04 1.21 1.63 3da9B1 ILE 136 HG23 -0.28 0.01 -0.10 -0.04 0.93 0.52 3da9B1 ILE 136 HD13 0.25 -0.02 -0.13 -0.04 0.88 0.95 3da9B1 ALA 137 H 0.17 0.63 0.27 -0.55 8.40 8.92 3da9B1 ALA 137 HA 0.35 0.18 0.87 -0.75 4.34 4.99 3da9B1 ALA 137 HB3 0.11 -0.00 -0.22 -0.04 1.41 1.26 3da9B1 LEU 138 H 0.62 0.64 0.35 -0.55 8.37 9.43 3da9B1 LEU 138 HA 0.36 0.30 1.07 -0.75 4.35 5.33 3da9B1 LEU 138 HB2 0.37 -0.03 0.06 -0.04 1.64 2.00 3da9B1 LEU 138 HB3 0.62 0.02 -0.06 -0.04 1.64 2.18 3da9B1 LEU 138 HG 0.30 -0.08 -0.22 -0.04 1.64 1.59 3da9B1 LEU 138 HD13 -0.71 -0.02 -0.06 -0.04 0.93 0.10 3da9B1 LEU 138 HD23 0.15 0.03 -0.09 -0.04 0.89 0.93 3da9B1 MET 139 H 0.39 0.62 0.32 -0.55 8.47 9.25 3da9B1 MET 139 HA 0.17 0.23 1.01 -0.75 4.52 5.18 3da9B1 MET 139 HB2 0.14 -0.02 0.02 -0.04 2.15 2.25 3da9B1 MET 139 HB3 0.06 0.02 -0.12 -0.04 2.03 1.95 3da9B1 MET 139 HG2 0.08 -0.00 -0.12 -0.04 2.63 2.54 3da9B1 MET 139 HG3 0.15 -0.04 -0.52 -0.04 2.56 2.11 3da9B1 MET 139 HE3 0.12 0.00 -0.32 -0.04 2.10 1.87 3da9B1 LYS 140 H -0.06 0.63 0.29 -0.55 8.42 8.72 3da9B1 LYS 140 HA -0.90 0.27 1.03 -0.75 4.32 3.96 3da9B1 LYS 140 HB2 -1.04 -0.04 0.04 -0.04 1.87 0.80 3da9B1 LYS 140 HB3 -0.33 -0.14 0.13 -0.04 1.79 1.40 3da9B1 LYS 140 HG2 -0.52 0.21 -0.04 -0.04 1.46 1.07 3da9B1 LYS 140 HG3 -1.58 -0.02 0.05 -0.04 1.46 -0.14 3da9B1 LYS 140 HD2 -0.22 -0.02 -0.08 -0.04 1.69 1.33 3da9B1 LYS 140 HD3 -0.16 -0.06 -0.04 -0.04 1.68 1.38 3da9B1 LYS 140 HE2 -0.19 0.05 0.00 -0.04 2.99 2.81 3da9B1 LYS 140 HE3 -0.09 -0.09 -0.00 -0.04 2.99 2.76 3da9B1 LEU 141 H -0.36 0.67 0.28 -0.55 8.37 8.43 3da9B1 LEU 141 HA -0.10 0.11 0.65 -0.75 4.35 4.26 3da9B1 LEU 141 HB2 -0.09 0.05 0.03 -0.04 1.64 1.58 3da9B1 LEU 141 HB3 -0.05 -0.02 0.08 -0.04 1.64 1.61 3da9B1 LEU 141 HG -0.06 0.05 -0.29 -0.04 1.64 1.30 3da9B1 LEU 141 HD13 0.04 0.02 -0.15 -0.04 0.93 0.79 3da9B1 LEU 141 HD23 -0.00 -0.03 -0.30 -0.04 0.89 0.52 3da9B1 LYS 142 H -0.06 0.58 0.26 -0.55 8.42 8.65 3da9B1 LYS 142 HA -0.07 0.05 0.42 -0.75 4.32 3.96 3da9B1 LYS 142 HB2 -0.03 -0.07 0.12 -0.04 1.87 1.85 3da9B1 LYS 142 HB3 -0.03 -0.00 -0.02 -0.04 1.79 1.69 3da9B1 LYS 142 HG2 -0.04 -0.00 -0.09 -0.04 1.46 1.29 3da9B1 LYS 142 HG3 -0.04 -0.00 -0.57 -0.04 1.46 0.80 3da9B1 LYS 142 HD2 -0.02 -0.06 -0.09 -0.04 1.69 1.48 3da9B1 LYS 142 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.55 3da9B1 LYS 142 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.88 3da9B1 LYS 142 HE3 -0.03 0.24 -0.14 -0.04 2.99 3.03 3da9B1 LYS 143 H -0.04 0.11 -0.03 -0.55 8.42 7.90 3da9B1 LYS 143 HA -0.04 0.20 0.81 -0.75 4.32 4.54 3da9B1 LYS 143 HB2 -0.02 -0.05 0.00 -0.04 1.87 1.76 3da9B1 LYS 143 HB3 -0.02 0.09 0.05 -0.04 1.79 1.86 3da9B1 LYS 143 HG2 -0.02 0.05 -0.05 -0.04 1.46 1.40 3da9B1 LYS 143 HG3 -0.02 -0.11 -0.36 -0.04 1.46 0.92 3da9B1 LYS 143 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.57 3da9B1 LYS 143 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.65 3da9B1 LYS 143 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.93 3da9B1 LYS 143 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 3da9B1 PRO 144 HA -0.02 0.33 0.56 -0.51 4.44 4.80 3da9B1 PRO 144 HB2 -0.07 0.02 -0.08 -0.04 2.28 2.10 3da9B1 PRO 144 HB3 -0.05 -0.07 0.02 -0.04 2.02 1.88 3da9B1 PRO 144 HG2 -0.04 0.00 0.05 -0.04 2.03 2.00 3da9B1 PRO 144 HG3 -0.03 0.03 0.03 -0.04 2.03 2.02 3da9B1 PRO 144 HD2 -0.03 0.06 0.18 -0.04 3.68 3.85 3da9B1 PRO 144 HD3 -0.03 0.17 0.17 -0.04 3.65 3.91 3da9B1 VAL 145 H 0.03 0.50 0.35 -0.55 8.24 8.57 3da9B1 VAL 145 HA 0.03 0.08 0.71 -0.75 4.13 4.19 3da9B1 VAL 145 HB 0.08 0.01 0.02 -0.04 2.12 2.19 3da9B1 VAL 145 HG13 0.24 0.01 -0.06 -0.04 0.97 1.11 3da9B1 VAL 145 HG23 0.11 0.03 -0.09 -0.04 0.95 0.96 3da9B1 ALA 146 H 0.02 0.13 0.09 -0.55 8.40 8.10 3da9B1 ALA 146 HA -0.15 0.06 0.69 -0.75 4.34 4.18 3da9B1 ALA 146 HB3 0.00 0.01 0.05 -0.04 1.41 1.44 3da9B1 PHE 147 H -0.18 0.06 0.16 -0.55 8.34 7.82 3da9B1 PHE 147 HA 0.06 0.13 0.49 -0.75 4.62 4.54 3da9B1 PHE 147 HB2 0.06 -0.09 0.10 -0.04 3.15 3.18 3da9B1 PHE 147 HB3 0.11 0.20 0.21 -0.04 3.06 3.55 3da9B1 PHE 147 HD2 -0.00 0.01 -0.19 -0.04 7.28 7.06 3da9B1 PHE 147 HE2 -0.02 -0.00 -0.11 -0.04 7.38 7.21 3da9B1 PHE 147 HZ -0.00 -0.18 -0.16 -0.04 7.32 6.93 3da9B1 SER 148 H 0.19 0.65 0.39 -0.55 8.46 9.15 3da9B1 SER 148 HA 0.07 0.13 0.66 -0.75 4.49 4.60 3da9B1 SER 148 HB2 0.09 -0.03 0.18 -0.04 3.95 4.15 3da9B1 SER 148 HB3 0.12 0.18 -0.24 -0.04 3.93 3.95 3da9B1 ASP 149 H -0.16 0.18 0.16 -0.55 8.40 8.03 3da9B1 ASP 149 HA -0.24 0.13 0.54 -0.75 4.63 4.30 3da9B1 ASP 149 HB2 -0.99 -0.01 0.11 -0.04 2.71 1.78 3da9B1 ASP 149 HB3 -0.77 0.03 0.02 -0.04 2.70 1.95 3da9B1 TYR 150 H -0.10 0.02 -0.30 -0.55 8.29 7.35 3da9B1 TYR 150 HA -0.09 0.14 0.71 -0.75 4.56 4.56 3da9B1 TYR 150 HB2 -0.02 0.12 0.02 -0.04 3.06 3.14 3da9B1 TYR 150 HB3 -0.04 0.06 0.10 -0.04 2.98 3.06 3da9B1 TYR 150 HD2 -0.05 0.01 -0.02 -0.04 7.15 7.05 3da9B1 TYR 150 HE2 -0.05 0.01 -0.03 -0.04 6.85 6.73 3da9B1 ILE 151 H 0.05 0.16 -0.24 -0.55 8.25 7.67 3da9B1 ILE 151 HA 0.05 0.42 0.96 -0.75 4.18 4.86 3da9B1 ILE 151 HB 0.17 -0.08 0.12 -0.04 1.89 2.06 3da9B1 ILE 151 HG12 0.10 0.01 -0.29 -0.04 1.49 1.27 3da9B1 ILE 151 HG13 0.15 -0.15 -0.43 -0.04 1.21 0.74 3da9B1 ILE 151 HG23 0.19 0.00 -0.23 -0.04 0.93 0.85 3da9B1 ILE 151 HD13 0.10 0.04 -0.12 -0.04 0.88 0.85 3da9B1 HIS 152 H 0.01 0.56 -0.04 -0.55 8.41 8.40 3da9B1 HIS 152 HA -0.62 0.06 0.61 -0.75 4.63 3.93 3da9B1 HIS 152 HB2 -0.11 0.10 -0.46 -0.04 3.26 2.75 3da9B1 HIS 152 HB3 -0.04 -0.06 -0.20 -0.04 3.20 2.86 3da9B1 HIS 152 HD2 -0.04 0.03 0.04 -0.04 6.97 6.97 3da9B1 HIS 152 HE1 0.04 -0.06 -0.01 -0.04 7.75 7.67 3da9B1 PRO 153 HA 0.08 0.20 0.41 -0.51 4.44 4.62 3da9B1 PRO 153 HB2 -0.06 0.22 -0.20 -0.04 2.28 2.21 3da9B1 PRO 153 HB3 -0.08 -0.10 -0.35 -0.04 2.02 1.45 3da9B1 PRO 153 HG2 -0.30 0.03 -0.03 -0.04 2.03 1.68 3da9B1 PRO 153 HG3 -0.28 -0.05 -0.07 -0.04 2.03 1.58 3da9B1 PRO 153 HD2 -1.82 0.09 0.13 -0.04 3.68 2.04 3da9B1 PRO 153 HD3 -2.13 0.09 0.05 -0.04 3.65 1.62 3da9B1 VAL 154 H 0.02 0.45 0.35 -0.55 8.24 8.50 3da9B1 VAL 154 HA -0.60 0.12 0.78 -0.75 4.13 3.67 3da9B1 VAL 154 HB -1.44 -0.04 0.07 -0.04 2.12 0.67 3da9B1 VAL 154 HG13 -0.19 0.04 -0.10 -0.04 0.97 0.67 3da9B1 VAL 154 HG23 -1.01 0.01 -0.11 -0.04 0.95 -0.21 3da9B1 CYS 155 H -0.41 0.47 0.29 -0.55 8.50 8.30 3da9B1 CYS 155 HA -0.12 0.14 0.71 -0.75 4.58 4.55 3da9B1 CYS 155 HB2 -0.98 -0.01 0.03 -0.04 2.97 1.96 3da9B1 CYS 155 HB3 -0.30 0.01 0.02 -0.04 2.97 2.65 3da9B1 LEU 156 H 0.04 0.17 0.18 -0.55 8.37 8.22 3da9B1 LEU 156 HA 0.14 0.20 0.89 -0.75 4.35 4.82 3da9B1 LEU 156 HB2 0.08 -0.04 0.09 -0.04 1.64 1.73 3da9B1 LEU 156 HB3 0.12 0.04 0.03 -0.04 1.64 1.79 3da9B1 LEU 156 HG 0.03 0.06 -0.05 -0.04 1.64 1.64 3da9B1 LEU 156 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.87 3da9B1 LEU 156 HD23 0.07 0.02 -0.10 -0.04 0.89 0.85 3da9B1 PRO 157 HA -0.00 0.00 0.37 -0.51 4.44 4.31 3da9B1 PRO 157 HB2 -0.06 0.02 -0.05 -0.04 2.28 2.16 3da9B1 PRO 157 HB3 -0.05 0.03 -0.05 -0.04 2.02 1.91 3da9B1 PRO 157 HG2 0.29 -0.07 0.03 -0.04 2.03 2.23 3da9B1 PRO 157 HG3 0.16 0.06 0.04 -0.04 2.03 2.24 3da9B1 PRO 157 HD2 0.19 0.07 0.17 -0.04 3.68 4.07 3da9B1 PRO 157 HD3 0.19 0.32 0.14 -0.04 3.65 4.27 3da9B1 ASP 158 H -0.12 0.04 0.18 -0.55 8.40 7.96 3da9B1 ASP 158 HA 0.14 0.30 0.81 -0.75 4.63 5.12 3da9B1 ASP 158 HB2 -0.01 -0.06 0.21 -0.04 2.71 2.81 3da9B1 ASP 158 HB3 0.03 0.17 0.11 -0.04 2.70 2.97 3da9B1 ARG 159 H -0.13 0.23 0.13 -0.55 8.46 8.14 3da9B1 ARG 159 HA -1.59 0.11 0.24 -0.75 4.34 2.34 3da9B1 ARG 159 HB2 0.03 0.05 0.13 -0.04 1.90 2.07 3da9B1 ARG 159 HB3 -0.13 -0.01 0.11 -0.04 1.80 1.73 3da9B1 ARG 159 HG2 -0.16 0.01 -0.13 -0.04 1.67 1.35 3da9B1 ARG 159 HG3 -0.14 0.02 0.04 -0.04 1.67 1.54 3da9B1 ARG 159 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 3da9B1 ARG 159 HD3 0.02 0.04 -0.01 -0.04 3.22 3.22 3da9B1 GLU 160 H -0.23 0.07 -0.17 -0.55 8.60 7.72 3da9B1 GLU 160 HA -0.21 0.13 0.33 -0.75 4.29 3.78 3da9B1 GLU 160 HB2 -0.20 -0.05 0.04 -0.04 2.09 1.84 3da9B1 GLU 160 HB3 -0.23 0.08 -0.01 -0.04 1.99 1.79 3da9B1 GLU 160 HG2 -0.13 0.07 0.01 -0.04 2.34 2.25 3da9B1 GLU 160 HG3 -0.14 0.07 0.01 -0.04 2.34 2.24 3da9B1 THR 161 H -0.29 0.01 -0.22 -0.55 8.28 7.22 3da9B1 THR 161 HA -0.32 0.07 0.37 -0.75 4.39 3.75 3da9B1 THR 161 HB -0.36 0.08 0.12 -0.04 4.32 4.11 3da9B1 THR 161 HG23 -0.91 0.02 -0.07 -0.04 1.22 0.22 3da9B1 ALA 162 H -0.40 0.51 -0.18 -0.55 8.40 7.79 3da9B1 ALA 162 HA -0.18 0.01 0.34 -0.75 4.34 3.76 3da9B1 ALA 162 HB3 -0.31 0.03 0.03 -0.04 1.41 1.11 3da9B1 ALA 163 H -0.26 0.47 -0.13 -0.55 8.40 7.92 3da9B1 ALA 163 HA -0.13 0.04 0.31 -0.75 4.34 3.81 3da9B1 ALA 163 HB3 -0.15 -0.00 0.09 -0.04 1.41 1.31 3da9B1 SER 164 H -0.18 0.45 -0.18 -0.55 8.46 8.01 3da9B1 SER 164 HA -0.08 0.06 0.36 -0.75 4.49 4.08 3da9B1 SER 164 HB2 0.10 -0.04 0.03 -0.04 3.95 4.00 3da9B1 SER 164 HB3 -0.20 -0.05 0.08 -0.04 3.93 3.72 3da9B1 LEU 165 H -0.12 0.33 -0.18 -0.55 8.37 7.85 3da9B1 LEU 165 HA 0.12 0.15 0.64 -0.75 4.35 4.51 3da9B1 LEU 165 HB2 -0.08 0.05 0.02 -0.04 1.64 1.60 3da9B1 LEU 165 HB3 0.04 -0.03 -0.03 -0.04 1.64 1.57 3da9B1 LEU 165 HG -0.00 0.02 -0.01 -0.04 1.64 1.60 3da9B1 LEU 165 HD13 -0.05 -0.05 -0.12 -0.04 0.93 0.67 3da9B1 LEU 165 HD23 0.16 0.01 -0.09 -0.04 0.89 0.93 3da9B1 LEU 166 H -0.18 0.55 -0.02 -0.55 8.37 8.17 3da9B1 LEU 166 HA -0.28 0.06 0.50 -0.75 4.35 3.87 3da9B1 LEU 166 HB2 -0.18 0.28 0.21 -0.04 1.64 1.92 3da9B1 LEU 166 HB3 -0.27 -0.06 0.14 -0.04 1.64 1.40 3da9B1 LEU 166 HG -0.27 -0.05 -0.03 -0.04 1.64 1.25 3da9B1 LEU 166 HD13 -0.42 -0.03 0.01 -0.04 0.93 0.45 3da9B1 LEU 166 HD23 -0.86 0.01 -0.09 -0.04 0.89 -0.09 3da9B1 GLN 167 H -0.33 0.55 0.10 -0.55 8.47 8.24 3da9B1 GLN 167 HA -0.25 0.09 0.83 -0.75 4.36 4.28 3da9B1 GLN 167 HB2 -1.41 0.02 -0.03 -0.04 2.15 0.69 3da9B1 GLN 167 HB3 -0.46 0.01 -0.05 -0.04 2.02 1.48 3da9B1 GLN 167 HG2 -0.31 0.01 -0.19 -0.04 2.40 1.88 3da9B1 GLN 167 HG3 -0.53 0.04 -0.54 -0.04 2.39 1.32 3da9B1 GLN 167 HE21 -0.08 -0.14 0.04 -0.04 6.97 6.75 3da9B1 GLN 167 HE22 -0.26 0.51 0.09 -0.04 7.69 7.99 3da9B1 ALA 168 H -0.12 0.08 0.08 -0.55 8.40 7.89 3da9B1 ALA 168 HA -0.06 0.13 0.14 -0.75 4.34 3.79 3da9B1 ALA 168 HB3 -0.05 -0.02 0.04 -0.04 1.41 1.34 3da9B1 GLY 169 H 0.00 0.74 0.28 -0.55 8.43 8.90 3da9B1 GLY 169 HA2 0.04 -0.03 0.39 -0.51 4.01 3.91 3da9B1 GLY 169 HA3 0.09 0.10 0.66 -0.51 4.01 4.34 3da9B1 TYR 170 H 0.26 0.49 -0.35 -0.55 8.29 8.13 3da9B1 TYR 170 HA -0.03 0.00 0.59 -0.75 4.56 4.37 3da9B1 TYR 170 HB2 -0.05 0.15 0.27 -0.04 3.06 3.39 3da9B1 TYR 170 HB3 -0.04 0.02 0.04 -0.04 2.98 2.96 3da9B1 TYR 170 HD2 -0.04 -0.03 0.01 -0.04 7.15 7.04 3da9B1 TYR 170 HE2 -0.02 -0.02 0.03 -0.04 6.85 6.80 3da9B1 LYS 171 H -0.03 0.12 0.23 -0.55 8.42 8.18 3da9B1 LYS 171 HA 0.04 0.16 0.70 -0.75 4.32 4.47 3da9B1 LYS 171 HB2 -0.02 -0.05 0.09 -0.04 1.87 1.85 3da9B1 LYS 171 HB3 -0.02 0.06 -0.11 -0.04 1.79 1.68 3da9B1 LYS 171 HG2 -0.04 -0.05 -0.37 -0.04 1.46 0.97 3da9B1 LYS 171 HG3 0.00 0.11 -0.07 -0.04 1.46 1.45 3da9B1 LYS 171 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 3da9B1 LYS 171 HD3 0.06 0.01 -0.14 -0.04 1.68 1.57 3da9B1 LYS 171 HE2 0.15 0.01 -0.07 -0.04 2.99 3.04 3da9B1 LYS 171 HE3 0.08 0.02 -0.01 -0.04 2.99 3.05 3da9B1 GLY 172 H -0.02 0.58 0.31 -0.55 8.43 8.75 3da9B1 GLY 172 HA2 -0.20 0.19 0.83 -0.51 4.01 4.32 3da9B1 GLY 172 HA3 -1.02 -0.05 0.35 -0.51 4.01 2.78 3da9B1 ARG 173 H -0.48 0.51 0.37 -0.55 8.46 8.31 3da9B1 ARG 173 HA -0.14 0.29 1.12 -0.75 4.34 4.86 3da9B1 ARG 173 HB2 0.05 -0.01 -0.13 -0.04 1.90 1.77 3da9B1 ARG 173 HB3 0.03 -0.05 0.08 -0.04 1.80 1.82 3da9B1 ARG 173 HG2 -0.07 0.00 -0.38 -0.04 1.67 1.18 3da9B1 ARG 173 HG3 -0.04 0.02 -0.13 -0.04 1.67 1.47 3da9B1 ARG 173 HD2 -0.24 -0.02 -0.11 -0.04 3.22 2.81 3da9B1 ARG 173 HD3 -0.15 0.00 -0.15 -0.04 3.22 2.88 3da9B1 VAL 174 H -0.05 0.76 0.40 -0.55 8.24 8.80 3da9B1 VAL 174 HA 0.04 0.40 1.08 -0.75 4.13 4.90 3da9B1 VAL 174 HB 0.11 -0.00 -0.01 -0.04 2.12 2.18 3da9B1 VAL 174 HG13 0.22 0.01 -0.16 -0.04 0.97 1.00 3da9B1 VAL 174 HG23 0.22 -0.03 -0.23 -0.04 0.95 0.88 3da9B1 THR 175 H 0.03 0.36 0.28 -0.55 8.28 8.40 3da9B1 THR 175 HA -0.10 0.35 1.12 -0.75 4.39 5.00 3da9B1 THR 175 HB -0.27 0.02 0.08 -0.04 4.32 4.11 3da9B1 THR 175 HG23 -0.13 -0.02 -0.17 -0.04 1.22 0.86 3da9B1 GLY 176 H -0.26 0.56 0.38 -0.55 8.43 8.56 3da9B1 GLY 176 HA2 -0.36 0.06 0.33 -0.51 4.01 3.52 3da9B1 GLY 176 HA3 -0.05 0.04 0.65 -0.51 4.01 4.14 3da9B1 TRP 177 H 0.27 0.21 0.08 -0.55 7.97 7.98 3da9B1 TRP 177 HA 0.00 0.21 0.80 -0.75 4.62 4.87 3da9B1 TRP 177 HB2 0.03 0.01 0.04 -0.04 3.23 3.27 3da9B1 TRP 177 HB3 0.01 0.03 0.14 -0.04 3.23 3.37 3da9B1 TRP 177 HD1 -0.05 0.00 -0.33 -0.04 7.22 6.80 3da9B1 TRP 177 HE1 -0.11 0.35 -0.30 -0.04 10.20 10.10 3da9B1 TRP 177 HE3 0.03 0.03 -0.00 -0.04 7.59 7.62 3da9B1 TRP 177 HZ2 -0.03 0.01 -0.47 -0.04 7.44 6.92 3da9B1 TRP 177 HZ3 0.03 0.13 -0.36 -0.04 7.13 6.89 3da9B1 TRP 177 HH2 -0.00 0.00 -0.26 -0.04 7.19 6.89 3da9B1 GLY 178 H 0.11 -0.04 -0.38 -0.55 8.43 7.57 3da9B1 GLY 178 HA2 0.13 0.07 0.43 -0.51 4.01 4.13 3da9B1 GLY 178 HA3 0.11 -0.10 -0.00 -0.51 4.01 3.50 3da9B1 ASN 179 H 0.08 0.40 0.10 -0.55 8.53 8.56 3da9B1 ASN 179 HA 0.06 0.17 0.42 -0.75 4.76 4.65 3da9B1 ASN 179 HB2 0.05 -0.21 0.00 -0.04 2.88 2.68 3da9B1 ASN 179 HB3 0.04 0.05 0.07 -0.04 2.79 2.91 3da9B1 ASN 179 HD21 0.03 -0.06 0.03 -0.04 7.03 6.99 3da9B1 ASN 179 HD22 0.03 0.11 0.07 -0.04 7.74 7.91 3da9B1 LEU 180 H 0.04 0.71 0.24 -0.55 8.37 8.82 3da9B1 LEU 180 HA 0.03 0.44 0.53 -0.75 4.35 4.60 3da9B1 LEU 180 HB2 0.03 0.02 -0.10 -0.04 1.64 1.55 3da9B1 LEU 180 HB3 0.02 -0.14 0.03 -0.04 1.64 1.51 3da9B1 LEU 180 HG 0.04 0.10 -0.21 -0.04 1.64 1.53 3da9B1 LEU 180 HD13 0.02 -0.04 -0.31 -0.04 0.93 0.57 3da9B1 LEU 180 HD23 0.02 0.03 -0.06 -0.04 0.89 0.84 3da9B1 LYS 181 H 0.03 0.26 -0.21 -0.55 8.42 7.95 3da9B1 LYS 181 HA 0.03 0.09 0.60 -0.75 4.32 4.28 3da9B1 LYS 181 HB2 0.02 0.09 -0.26 -0.04 1.87 1.68 3da9B1 LYS 181 HB3 0.02 -0.15 -0.08 -0.04 1.79 1.53 3da9B1 LYS 181 HG2 0.02 -0.02 -0.01 -0.04 1.46 1.41 3da9B1 LYS 181 HG3 0.02 0.08 -0.57 -0.04 1.46 0.95 3da9B1 LYS 181 HD2 0.02 0.06 -0.15 -0.04 1.69 1.58 3da9B1 LYS 181 HD3 0.02 -0.07 -0.05 -0.04 1.68 1.54 3da9B1 LYS 181 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.92 3da9B1 LYS 181 HE3 0.02 0.04 -0.09 -0.04 2.99 2.91 3da9B1 GLU 182 H 0.03 0.16 0.05 -0.55 8.60 8.30 3da9B1 GLU 182 HA 0.04 0.05 0.40 -0.75 4.29 4.02 3da9B1 GLU 182 HB2 0.03 0.09 0.15 -0.04 2.09 2.32 3da9B1 GLU 182 HB3 0.03 -0.03 0.10 -0.04 1.99 2.05 3da9B1 GLU 182 HG2 0.03 0.06 -0.17 -0.04 2.34 2.22 3da9B1 GLU 182 HG3 0.04 -0.04 0.01 -0.04 2.34 2.31 3da9B1 THR 183 H 0.02 0.02 -0.16 -0.55 8.28 7.61 3da9B1 THR 183 HA 0.01 0.28 0.65 -0.75 4.39 4.58 3da9B1 THR 183 HB 0.01 0.03 0.03 -0.04 4.32 4.35 3da9B1 THR 183 HG23 0.02 0.01 -0.15 -0.04 1.22 1.05 3da9B1 GLY 185 HA2 0.02 -0.05 0.91 -0.51 4.01 4.38 3da9B1 GLY 185 HA3 0.02 -0.03 0.26 -0.51 4.01 3.76 3da9B1 GLN 186 H 0.03 0.14 0.12 -0.55 8.47 8.21 3da9B1 GLN 186 HA 0.05 0.23 0.79 -0.75 4.36 4.68 3da9B1 GLN 186 HB2 0.04 -0.06 -0.01 -0.04 2.15 2.07 3da9B1 GLN 186 HB3 0.06 0.12 0.04 -0.04 2.02 2.19 3da9B1 GLN 186 HG2 0.03 -0.12 -0.08 -0.04 2.40 2.19 3da9B1 GLN 186 HG3 0.03 -0.03 -0.01 -0.04 2.39 2.33 3da9B1 GLN 186 HE21 0.03 0.01 -0.03 -0.04 6.97 6.93 3da9B1 GLN 186 HE22 0.02 -0.04 -0.03 -0.04 7.69 7.59 3da9B1 PRO 187 HA 0.04 0.04 0.63 -0.51 4.44 4.64 3da9B1 PRO 187 HB2 0.05 0.13 0.01 -0.04 2.28 2.43 3da9B1 PRO 187 HB3 0.03 0.03 0.03 -0.04 2.02 2.08 3da9B1 PRO 187 HG2 0.19 -0.08 -0.04 -0.04 2.03 2.06 3da9B1 PRO 187 HG3 0.08 0.17 -0.06 -0.04 2.03 2.18 3da9B1 PRO 187 HD2 0.12 0.10 0.10 -0.04 3.68 3.96 3da9B1 PRO 187 HD3 0.08 0.33 0.04 -0.04 3.65 4.06 3da9B1 SER 188 H 0.03 0.11 0.18 -0.55 8.46 8.23 3da9B1 SER 188 HA 0.03 0.11 0.76 -0.75 4.49 4.64 3da9B1 SER 188 HB2 0.01 -0.05 0.01 -0.04 3.95 3.88 3da9B1 SER 188 HB3 0.02 0.03 0.11 -0.04 3.93 4.05 3da9B1 VAL 189 H 0.00 0.13 0.03 -0.55 8.24 7.85 3da9B1 VAL 189 HA -0.00 0.17 0.94 -0.75 4.13 4.49 3da9B1 VAL 189 HB -0.89 0.00 -0.01 -0.04 2.12 1.19 3da9B1 VAL 189 HG13 -0.06 -0.04 -0.22 -0.04 0.97 0.61 3da9B1 VAL 189 HG23 -0.08 0.04 -0.09 -0.04 0.95 0.78 3da9B1 LEU 190 H -0.19 0.40 0.16 -0.55 8.37 8.20 3da9B1 LEU 190 HA -0.84 0.07 0.30 -0.75 4.35 3.12 3da9B1 LEU 190 HB2 -0.36 0.10 0.09 -0.04 1.64 1.42 3da9B1 LEU 190 HB3 -0.22 -0.11 0.11 -0.04 1.64 1.38 3da9B1 LEU 190 HG -0.48 0.11 -0.11 -0.04 1.64 1.12 3da9B1 LEU 190 HD13 -1.79 0.00 -0.13 -0.04 0.93 -1.02 3da9B1 LEU 190 HD23 -0.31 -0.00 -0.02 -0.04 0.89 0.52 3da9B1 GLN 191 H -0.37 0.53 0.39 -0.55 8.47 8.47 3da9B1 GLN 191 HA -0.10 0.22 1.06 -0.75 4.36 4.79 3da9B1 GLN 191 HB2 -0.09 0.10 0.12 -0.04 2.15 2.25 3da9B1 GLN 191 HB3 -0.05 -0.08 -0.01 -0.04 2.02 1.84 3da9B1 GLN 191 HG2 -0.05 0.11 -0.02 -0.04 2.40 2.39 3da9B1 GLN 191 HG3 -0.01 0.13 -0.06 -0.04 2.39 2.41 3da9B1 GLN 191 HE21 -0.02 -0.18 -0.15 -0.04 6.97 6.58 3da9B1 GLN 191 HE22 -0.04 0.34 -0.19 -0.04 7.69 7.76 3da9B1 VAL 192 H -0.06 0.60 0.36 -0.55 8.24 8.59 3da9B1 VAL 192 HA -0.07 0.30 1.00 -0.75 4.13 4.60 3da9B1 VAL 192 HB -0.10 -0.03 -0.19 -0.04 2.12 1.76 3da9B1 VAL 192 HG13 -0.04 0.03 -0.19 -0.04 0.97 0.73 3da9B1 VAL 192 HG23 -0.06 -0.01 -0.15 -0.04 0.95 0.69 3da9B1 VAL 193 H -0.01 0.60 0.32 -0.55 8.24 8.59 3da9B1 VAL 193 HA 0.03 0.09 0.62 -0.75 4.13 4.11 3da9B1 VAL 193 HB 0.04 0.02 -0.24 -0.04 2.12 1.90 3da9B1 VAL 193 HG13 0.07 -0.02 -0.24 -0.04 0.97 0.74 3da9B1 VAL 193 HG23 0.10 0.04 -0.00 -0.04 0.95 1.04 3da9B1 ASN 194 H 0.06 0.21 0.16 -0.55 8.53 8.42 3da9B1 ASN 194 HA -0.03 0.29 1.05 -0.75 4.76 5.32 3da9B1 ASN 194 HB2 0.07 -0.01 0.11 -0.04 2.88 3.01 3da9B1 ASN 194 HB3 0.03 0.03 -0.02 -0.04 2.79 2.79 3da9B1 ASN 194 HD21 0.06 -0.01 -0.07 -0.04 7.03 6.97 3da9B1 ASN 194 HD22 0.05 0.01 -0.02 -0.04 7.74 7.74 3da9B1 LEU 195 H -0.05 0.66 0.28 -0.55 8.37 8.71 3da9B1 LEU 195 HA -0.26 0.21 0.78 -0.75 4.35 4.33 3da9B1 LEU 195 HB2 0.14 -0.08 -0.16 -0.04 1.64 1.51 3da9B1 LEU 195 HB3 -0.01 -0.02 -0.17 -0.04 1.64 1.40 3da9B1 LEU 195 HG 0.07 -0.06 -0.72 -0.04 1.64 0.89 3da9B1 LEU 195 HD13 0.17 -0.02 -0.31 -0.04 0.93 0.73 3da9B1 LEU 195 HD23 0.10 0.04 -0.22 -0.04 0.89 0.77 3da9B1 PRO 196 HA 0.00 0.19 0.44 -0.51 4.44 4.56 3da9B1 PRO 196 HB2 -0.05 0.03 -0.07 -0.04 2.28 2.15 3da9B1 PRO 196 HB3 -0.06 0.11 -0.02 -0.04 2.02 2.00 3da9B1 PRO 196 HG2 -0.24 0.17 -0.08 -0.04 2.03 1.84 3da9B1 PRO 196 HG3 -0.38 0.02 -0.01 -0.04 2.03 1.63 3da9B1 PRO 196 HD2 -0.71 -0.03 -0.04 -0.04 3.68 2.86 3da9B1 PRO 196 HD3 -1.10 0.20 0.07 -0.04 3.65 2.78 3da9B1 ILE 197 H 0.06 0.79 0.24 -0.55 8.25 8.79 3da9B1 ILE 197 HA -0.02 0.12 0.67 -0.75 4.18 4.20 3da9B1 ILE 197 HB -0.05 0.12 0.06 -0.04 1.89 1.98 3da9B1 ILE 197 HG12 -0.23 -0.06 -0.07 -0.04 1.49 1.09 3da9B1 ILE 197 HG13 0.15 0.08 0.06 -0.04 1.21 1.46 3da9B1 ILE 197 HG23 -0.16 -0.02 -0.23 -0.04 0.93 0.48 3da9B1 ILE 197 HD13 -0.17 -0.01 -0.06 -0.04 0.88 0.60 3da9B1 VAL 198 H -0.10 0.65 0.29 -0.55 8.24 8.53 3da9B1 VAL 198 HA -0.13 0.07 0.77 -0.75 4.13 4.08 3da9B1 VAL 198 HB -0.39 -0.03 -0.16 -0.04 2.12 1.51 3da9B1 VAL 198 HG13 -0.58 0.02 -0.17 -0.04 0.97 0.20 3da9B1 VAL 198 HG23 -0.28 0.01 -0.19 -0.04 0.95 0.45 3da9B1 GLU 199 H -0.10 0.13 0.15 -0.55 8.60 8.23 3da9B1 GLU 199 HA -0.06 0.05 0.45 -0.75 4.29 3.98 3da9B1 GLU 199 HB2 -0.06 -0.07 0.12 -0.04 2.09 2.04 3da9B1 GLU 199 HB3 -0.03 0.01 0.08 -0.04 1.99 2.01 3da9B1 GLU 199 HG2 -0.02 0.04 0.06 -0.04 2.34 2.38 3da9B1 GLU 199 HG3 -0.04 0.03 0.10 -0.04 2.34 2.39 3da9B1 ARG 200 H -0.03 0.14 0.21 -0.55 8.46 8.23 3da9B1 ARG 200 HA -0.00 0.09 0.37 -0.75 4.34 4.04 3da9B1 ARG 200 HB2 0.01 0.01 0.14 -0.04 1.90 2.02 3da9B1 ARG 200 HB3 0.04 0.02 0.05 -0.04 1.80 1.87 3da9B1 ARG 200 HG2 0.04 0.04 0.09 -0.04 1.67 1.79 3da9B1 ARG 200 HG3 0.00 -0.02 0.14 -0.04 1.67 1.75 3da9B1 ARG 200 HD2 0.05 0.04 0.06 -0.04 3.22 3.33 3da9B1 ARG 200 HD3 0.03 -0.02 0.05 -0.04 3.22 3.23 3da9B1 PRO 201 HA 0.03 0.11 0.50 -0.51 4.44 4.57 3da9B1 PRO 201 HB2 0.01 0.02 -0.03 -0.04 2.28 2.24 3da9B1 PRO 201 HB3 0.02 0.07 0.05 -0.04 2.02 2.12 3da9B1 PRO 201 HG2 0.00 0.06 0.04 -0.04 2.03 2.10 3da9B1 PRO 201 HG3 0.01 0.07 0.04 -0.04 2.03 2.11 3da9B1 PRO 201 HD2 -0.01 0.01 -0.08 -0.04 3.68 3.55 3da9B1 PRO 201 HD3 -0.00 0.06 0.14 -0.04 3.65 3.81 3da9B1 VAL 202 H -0.03 0.12 -0.32 -0.55 8.24 7.47 3da9B1 VAL 202 HA 0.02 0.08 0.40 -0.75 4.13 3.89 3da9B1 VAL 202 HB -0.15 0.09 0.03 -0.04 2.12 2.05 3da9B1 VAL 202 HG13 -0.09 0.02 -0.15 -0.04 0.97 0.71 3da9B1 VAL 202 HG23 -0.01 -0.02 -0.01 -0.04 0.95 0.87 3da9B1 CYS 203 H -0.10 0.42 -0.18 -0.55 8.50 8.10 3da9B1 CYS 203 HA -0.05 0.04 0.33 -0.75 4.58 4.15 3da9B1 CYS 203 HB2 0.06 0.09 0.07 -0.04 2.97 3.15 3da9B1 CYS 203 HB3 0.10 -0.03 -0.09 -0.04 2.97 2.91 3da9B1 LYS 204 H 0.09 0.49 -0.18 -0.55 8.42 8.27 3da9B1 LYS 204 HA 0.18 0.03 0.32 -0.75 4.32 4.09 3da9B1 LYS 204 HB2 0.07 0.06 0.17 -0.04 1.87 2.12 3da9B1 LYS 204 HB3 0.08 -0.01 0.03 -0.04 1.79 1.85 3da9B1 LYS 204 HG2 0.13 -0.06 0.02 -0.04 1.46 1.51 3da9B1 LYS 204 HG3 0.09 0.12 0.03 -0.04 1.46 1.66 3da9B1 LYS 204 HD2 0.05 -0.03 -0.03 -0.04 1.69 1.64 3da9B1 LYS 204 HD3 0.06 0.01 0.01 -0.04 1.68 1.72 3da9B1 LYS 204 HE2 0.05 0.01 -0.02 -0.04 2.99 2.98 3da9B1 LYS 204 HE3 0.08 -0.03 -0.06 -0.04 2.99 2.95 3da9B1 ASP 205 H 0.09 0.41 -0.25 -0.55 8.40 8.10 3da9B1 ASP 205 HA 0.08 0.06 0.44 -0.75 4.63 4.46 3da9B1 ASP 205 HB2 0.08 0.06 0.12 -0.04 2.71 2.92 3da9B1 ASP 205 HB3 0.07 -0.06 0.09 -0.04 2.70 2.77 3da9B1 SER 206 H 0.19 0.37 -0.50 -0.55 8.46 7.97 3da9B1 SER 206 HA 0.16 0.09 0.65 -0.75 4.49 4.63 3da9B1 SER 206 HB2 0.28 0.17 0.25 -0.04 3.95 4.60 3da9B1 SER 206 HB3 0.40 0.03 0.07 -0.04 3.93 4.38 3da9B1 THR 207 H 0.16 0.42 -0.24 -0.55 8.28 8.08 3da9B1 THR 207 HA 0.15 0.14 0.98 -0.75 4.39 4.91 3da9B1 THR 207 HB 0.32 0.03 -0.23 -0.04 4.32 4.40 3da9B1 THR 207 HG23 0.21 0.08 -0.09 -0.04 1.22 1.37 3da9B1 ARG 208 H 0.06 0.09 0.15 -0.55 8.46 8.21 3da9B1 ARG 208 HA 0.02 0.24 0.83 -0.75 4.34 4.68 3da9B1 ARG 208 HB2 -0.01 -0.03 0.05 -0.04 1.90 1.88 3da9B1 ARG 208 HB3 -0.01 -0.02 0.10 -0.04 1.80 1.83 3da9B1 ARG 208 HG2 0.02 0.04 -0.03 -0.04 1.67 1.66 3da9B1 ARG 208 HG3 0.04 -0.00 -0.08 -0.04 1.67 1.58 3da9B1 ARG 208 HD2 0.02 0.01 -0.02 -0.04 3.22 3.19 3da9B1 ARG 208 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 3da9B1 ILE 209 H -0.03 -0.02 -0.07 -0.55 8.25 7.58 3da9B1 ILE 209 HA -0.20 0.07 0.51 -0.75 4.18 3.80 3da9B1 ILE 209 HB -0.39 -0.02 -0.06 -0.04 1.89 1.37 3da9B1 ILE 209 HG12 -0.23 -0.11 0.02 -0.04 1.49 1.13 3da9B1 ILE 209 HG13 -1.01 0.02 -0.03 -0.04 1.21 0.16 3da9B1 ILE 209 HG23 -0.85 0.03 -0.17 -0.04 0.93 -0.10 3da9B1 ILE 209 HD13 -0.35 0.03 -0.00 -0.04 0.88 0.51 3da9B1 ARG 210 H -0.16 0.10 0.09 -0.55 8.46 7.94 3da9B1 ARG 210 HA -0.03 0.11 0.55 -0.75 4.34 4.22 3da9B1 ARG 210 HB2 -0.07 0.04 0.08 -0.04 1.90 1.91 3da9B1 ARG 210 HB3 -0.10 -0.08 0.11 -0.04 1.80 1.68 3da9B1 ARG 210 HG2 -0.03 0.04 -0.35 -0.04 1.67 1.29 3da9B1 ARG 210 HG3 -0.02 0.03 -0.01 -0.04 1.67 1.63 3da9B1 ARG 210 HD2 -0.04 -0.01 -0.04 -0.04 3.22 3.10 3da9B1 ARG 210 HD3 -0.05 0.01 -0.01 -0.04 3.22 3.13 3da9B1 ILE 211 H 0.05 0.18 0.14 -0.55 8.25 8.07 3da9B1 ILE 211 HA 0.15 0.05 0.43 -0.75 4.18 4.06 3da9B1 ILE 211 HB 0.13 -0.03 0.05 -0.04 1.89 2.00 3da9B1 ILE 211 HG12 0.15 0.15 -0.02 -0.04 1.49 1.73 3da9B1 ILE 211 HG13 0.34 -0.03 -0.20 -0.04 1.21 1.27 3da9B1 ILE 211 HG23 0.26 -0.00 -0.12 -0.04 0.93 1.03 3da9B1 ILE 211 HD13 0.13 -0.03 -0.35 -0.04 0.88 0.59 3da9B1 THR 212 H 0.14 0.15 0.13 -0.55 8.28 8.15 3da9B1 THR 212 HA 0.04 0.30 0.94 -0.75 4.39 4.92 3da9B1 THR 212 HB 0.01 -0.06 0.17 -0.04 4.32 4.41 3da9B1 THR 212 HG23 -0.01 0.06 -0.15 -0.04 1.22 1.08 3da9B1 ASP 213 H 0.02 0.18 0.16 -0.55 8.40 8.22 3da9B1 ASP 213 HA 0.06 0.19 0.48 -0.75 4.63 4.60 3da9B1 ASP 213 HB2 -0.01 -0.03 0.13 -0.04 2.71 2.77 3da9B1 ASP 213 HB3 -0.03 0.03 0.11 -0.04 2.70 2.78 3da9B1 ASN 214 H 0.04 -0.02 -0.37 -0.55 8.53 7.65 3da9B1 ASN 214 HA 0.04 0.17 0.67 -0.75 4.76 4.89 3da9B1 ASN 214 HB2 0.03 -0.07 0.09 -0.04 2.88 2.89 3da9B1 ASN 214 HB3 0.02 -0.02 0.21 -0.04 2.79 2.96 3da9B1 ASN 214 HD21 -0.05 0.07 -0.01 -0.04 7.03 7.01 3da9B1 ASN 214 HD22 -0.05 -0.06 0.02 -0.04 7.74 7.62 3da9B1 MET 215 H 0.18 0.42 -0.45 -0.55 8.47 8.07 3da9B1 MET 215 HA 0.15 0.30 1.03 -0.75 4.52 5.25 3da9B1 MET 215 HB2 0.25 0.07 0.05 -0.04 2.15 2.48 3da9B1 MET 215 HB3 0.29 0.05 -0.01 -0.04 2.03 2.32 3da9B1 MET 215 HG2 0.28 0.08 -0.13 -0.04 2.63 2.81 3da9B1 MET 215 HG3 0.18 -0.24 -0.36 -0.04 2.56 2.10 3da9B1 MET 215 HE3 0.09 0.03 -0.16 -0.04 2.10 2.02 3da9B1 PHE 216 H -0.22 0.54 0.34 -0.55 8.34 8.45 3da9B1 PHE 216 HA 0.01 0.13 0.44 -0.75 4.62 4.45 3da9B1 PHE 216 HB2 -0.13 0.03 0.14 -0.04 3.15 3.15 3da9B1 PHE 216 HB3 -0.01 0.05 0.00 -0.04 3.06 3.06 3da9B1 PHE 216 HD2 -0.28 0.05 -0.27 -0.04 7.28 6.74 3da9B1 PHE 216 HE2 -0.97 0.10 -0.23 -0.04 7.38 6.24 3da9B1 PHE 216 HZ -0.95 -0.06 -0.29 -0.04 7.32 5.98 3da9B1 CYS 217 H -0.05 0.19 0.17 -0.55 8.50 8.26 3da9B1 CYS 217 HA -0.50 0.31 1.17 -0.75 4.58 4.81 3da9B1 CYS 217 HB2 -1.36 0.20 -0.04 -0.04 2.97 1.73 3da9B1 CYS 217 HB3 -1.42 -0.09 -0.13 -0.04 2.97 1.28 3da9B1 ALA 218 H -0.10 0.67 0.34 -0.55 8.40 8.76 3da9B1 ALA 218 HA -0.05 0.18 0.81 -0.75 4.34 4.53 3da9B1 ALA 218 HB3 0.03 -0.02 -0.28 -0.04 1.41 1.10 3da9B1 GLY 219 H -0.02 0.67 0.16 -0.55 8.43 8.69 3da9B1 GLY 219 HA2 0.01 0.03 0.31 -0.51 4.01 3.85 3da9B1 GLY 219 HA3 0.19 0.15 0.78 -0.51 4.01 4.62 3da9B1 TYR 220 H 0.19 0.20 0.10 -0.55 8.29 8.23 3da9B1 TYR 220 HA 0.12 0.04 0.71 -0.75 4.56 4.67 3da9B1 TYR 220 HB2 0.05 0.08 0.03 -0.04 3.06 3.18 3da9B1 TYR 220 HB3 0.06 0.03 0.01 -0.04 2.98 3.04 3da9B1 TYR 220 HD2 0.05 -0.02 -0.13 -0.04 7.15 7.01 3da9B1 TYR 220 HE2 0.04 0.10 0.04 -0.04 6.85 6.98 3da9B1 LYS 221 H 0.26 0.05 0.15 -0.55 8.42 8.33 3da9B1 LYS 221 HA 0.18 0.20 0.62 -0.75 4.32 4.57 3da9B1 LYS 221 HB2 0.14 -0.11 0.07 -0.04 1.87 1.93 3da9B1 LYS 221 HB3 0.15 0.02 0.13 -0.04 1.79 2.06 3da9B1 LYS 221 HG2 0.32 0.10 -0.08 -0.04 1.46 1.76 3da9B1 LYS 221 HG3 0.18 0.01 0.07 -0.04 1.46 1.68 3da9B1 LYS 221 HD2 0.09 -0.01 0.02 -0.04 1.69 1.74 3da9B1 LYS 221 HD3 0.11 0.01 0.01 -0.04 1.68 1.76 3da9B1 LYS 221 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.90 3da9B1 LYS 221 HE3 0.01 0.06 -0.00 -0.04 2.99 3.02 3da9B1 PRO 222 HA 0.03 0.15 0.48 -0.51 4.44 4.59 3da9B1 PRO 222 HB2 0.03 0.01 0.08 -0.04 2.28 2.37 3da9B1 PRO 222 HB3 0.02 0.06 0.10 -0.04 2.02 2.16 3da9B1 PRO 222 HG2 0.03 0.10 0.09 -0.04 2.03 2.21 3da9B1 PRO 222 HG3 -0.00 -0.06 0.14 -0.04 2.03 2.06 3da9B1 PRO 222 HD2 0.08 0.09 0.22 -0.04 3.68 4.03 3da9B1 PRO 222 HD3 0.04 0.17 0.25 -0.04 3.65 4.07 3da9B1 ASP 223 H 0.06 0.09 -0.16 -0.55 8.40 7.84 3da9B1 ASP 223 HA 0.03 0.13 0.35 -0.75 4.63 4.38 3da9B1 ASP 223 HB2 0.03 0.03 0.10 -0.04 2.71 2.83 3da9B1 ASP 223 HB3 0.04 -0.02 0.08 -0.04 2.70 2.75 3da9B1 GLU 224 H 0.07 0.24 -0.53 -0.55 8.60 7.83 3da9B1 GLU 224 HA 0.04 0.10 0.51 -0.75 4.29 4.18 3da9B1 GLU 224 HB2 0.17 0.16 0.12 -0.04 2.09 2.50 3da9B1 GLU 224 HB3 0.12 -0.01 0.14 -0.04 1.99 2.20 3da9B1 GLU 224 HG2 0.11 0.05 0.04 -0.04 2.34 2.49 3da9B1 GLU 224 HG3 0.11 -0.10 -0.01 -0.04 2.34 2.29 3da9B1 GLY 225 H -0.00 0.33 -0.26 -0.55 8.43 7.95 3da9B1 GLY 225 HA2 -0.03 0.01 0.34 -0.51 4.01 3.82 3da9B1 GLY 225 HA3 -0.05 0.05 0.32 -0.51 4.01 3.81 3da9B1 LYS 226 H -0.27 0.32 -0.38 -0.55 8.42 7.54 3da9B1 LYS 226 HA -0.22 0.06 0.61 -0.75 4.32 4.02 3da9B1 LYS 226 HB2 -1.60 -0.06 0.06 -0.04 1.87 0.24 3da9B1 LYS 226 HB3 -0.74 0.08 0.13 -0.04 1.79 1.23 3da9B1 LYS 226 HG2 -0.22 -0.01 0.06 -0.04 1.46 1.25 3da9B1 LYS 226 HG3 -0.28 0.10 0.12 -0.04 1.46 1.36 3da9B1 LYS 226 HD2 -0.33 -0.01 0.05 -0.04 1.69 1.36 3da9B1 LYS 226 HD3 -0.15 0.01 0.06 -0.04 1.68 1.56 3da9B1 LYS 226 HE2 -0.08 -0.01 0.04 -0.04 2.99 2.90 3da9B1 LYS 226 HE3 -0.07 0.01 0.06 -0.04 2.99 2.95 3da9B1 ARG 227 H -0.10 0.15 0.21 -0.55 8.46 8.16 3da9B1 ARG 227 HA 0.10 0.20 0.90 -0.75 4.34 4.78 3da9B1 ARG 227 HB2 0.02 0.03 0.02 -0.04 1.90 1.93 3da9B1 ARG 227 HB3 0.04 -0.10 0.12 -0.04 1.80 1.82 3da9B1 ARG 227 HG2 -0.01 0.10 -0.32 -0.04 1.67 1.40 3da9B1 ARG 227 HG3 -0.03 0.03 -0.07 -0.04 1.67 1.55 3da9B1 ARG 227 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.15 3da9B1 ARG 227 HD3 0.01 -0.03 0.00 -0.04 3.22 3.16 3da9B1 GLY 228 H 0.10 0.06 0.07 -0.55 8.43 8.12 3da9B1 GLY 228 HA2 0.08 0.33 0.33 -0.51 4.01 4.24 3da9B1 GLY 228 HA3 0.14 0.21 0.79 -0.51 4.01 4.63 3da9B1 ASP 229 H 0.08 0.57 0.21 -0.55 8.40 8.70 3da9B1 ASP 229 HA 0.11 0.05 0.51 -0.75 4.63 4.55 3da9B1 ASP 229 HB2 0.06 0.05 -0.31 -0.04 2.71 2.47 3da9B1 ASP 229 HB3 0.05 -0.01 -0.14 -0.04 2.70 2.57 3da9B1 ALA 230 H 0.10 0.08 0.06 -0.55 8.40 8.10 3da9B1 ALA 230 HA 0.08 0.19 0.60 -0.75 4.34 4.45 3da9B1 ALA 230 HB3 0.09 -0.00 -0.05 -0.04 1.41 1.40 3da9B1 CYS 231 H 0.08 0.24 0.02 -0.55 8.50 8.29 3da9B1 CYS 231 HA 0.07 0.11 0.46 -0.75 4.58 4.47 3da9B1 CYS 231 HB2 0.06 -0.01 -0.57 -0.04 2.97 2.41 3da9B1 CYS 231 HB3 0.06 0.30 -0.23 -0.04 2.97 3.07 3da9B1 GLU 232 H 0.08 0.19 0.05 -0.55 8.60 8.37 3da9B1 GLU 232 HA 0.13 -0.02 0.37 -0.75 4.29 4.01 3da9B1 GLU 232 HB2 0.07 0.02 0.14 -0.04 2.09 2.28 3da9B1 GLU 232 HB3 0.06 0.03 0.15 -0.04 1.99 2.19 3da9B1 GLU 232 HG2 0.07 0.06 -0.20 -0.04 2.34 2.23 3da9B1 GLU 232 HG3 0.08 -0.01 0.04 -0.04 2.34 2.41 3da9B1 GLY 233 H 0.15 0.09 0.23 -0.55 8.43 8.35 3da9B1 GLY 233 HA2 0.13 0.17 0.27 -0.51 4.01 4.07 3da9B1 GLY 233 HA3 0.13 0.20 0.67 -0.51 4.01 4.50 3da9B1 ASP 234 H 0.12 0.60 -0.02 -0.55 8.40 8.56 3da9B1 ASP 234 HA 0.13 0.07 0.72 -0.75 4.63 4.80 3da9B1 ASP 234 HB2 0.10 0.07 0.07 -0.04 2.71 2.90 3da9B1 ASP 234 HB3 0.10 -0.02 0.03 -0.04 2.70 2.77 3da9B1 SER 235 H 0.15 -0.02 -0.07 -0.55 8.46 7.97 3da9B1 SER 235 HA 0.15 0.05 0.34 -0.75 4.49 4.27 3da9B1 SER 235 HB2 0.17 0.03 0.07 -0.04 3.95 4.17 3da9B1 SER 235 HB3 0.00 0.03 -0.04 -0.04 3.93 3.89 3da9B1 GLY 236 H 0.09 0.65 0.32 -0.55 8.43 8.95 3da9B1 GLY 236 HA2 0.05 -0.17 0.44 -0.51 4.01 3.81 3da9B1 GLY 236 HA3 0.04 0.27 0.71 -0.51 4.01 4.52 3da9B1 GLY 237 H 0.13 0.36 -0.30 -0.55 8.43 8.06 3da9B1 GLY 237 HA2 0.15 0.08 0.40 -0.51 4.01 4.13 3da9B1 GLY 237 HA3 0.13 0.20 0.41 -0.51 4.01 4.23 3da9B1 PRO 238 HA 0.20 0.22 0.68 -0.51 4.44 5.03 3da9B1 PRO 238 HB2 0.12 -0.02 -0.07 -0.04 2.28 2.28 3da9B1 PRO 238 HB3 0.15 0.02 0.04 -0.04 2.02 2.18 3da9B1 PRO 238 HG2 0.19 -0.01 0.13 -0.04 2.03 2.31 3da9B1 PRO 238 HG3 0.34 0.03 0.05 -0.04 2.03 2.41 3da9B1 PRO 238 HD2 0.11 0.15 0.32 -0.04 3.68 4.22 3da9B1 PRO 238 HD3 0.17 0.27 0.21 -0.04 3.65 4.26 3da9B1 PHE 239 H 0.31 0.68 0.23 -0.55 8.34 9.01 3da9B1 PHE 239 HA 0.03 0.34 0.72 -0.75 4.62 4.96 3da9B1 PHE 239 HB2 -0.20 0.01 -0.14 -0.04 3.15 2.77 3da9B1 PHE 239 HB3 0.05 -0.18 0.11 -0.04 3.06 3.00 3da9B1 PHE 239 HD2 -0.32 -0.09 -0.26 -0.04 7.28 6.58 3da9B1 PHE 239 HE2 -0.15 0.03 -0.23 -0.04 7.38 6.98 3da9B1 PHE 239 HZ -0.06 0.08 -0.11 -0.04 7.32 7.20 3da9B1 VAL 240 H -0.17 0.69 0.30 -0.55 8.24 8.51 3da9B1 VAL 240 HA 0.13 0.21 1.22 -0.75 4.13 4.93 3da9B1 VAL 240 HB 0.28 0.00 -0.02 -0.04 2.12 2.35 3da9B1 VAL 240 HG13 -0.05 -0.02 -0.22 -0.04 0.97 0.64 3da9B1 VAL 240 HG23 0.16 0.04 -0.06 -0.04 0.95 1.05 3da9B1 MET 241 H 0.19 0.61 0.43 -0.55 8.47 9.16 3da9B1 MET 241 HA 0.06 0.18 0.82 -0.75 4.52 4.83 3da9B1 MET 241 HB2 0.06 -0.09 0.01 -0.04 2.15 2.09 3da9B1 MET 241 HB3 0.00 0.09 0.05 -0.04 2.03 2.14 3da9B1 MET 241 HG2 -0.00 0.17 -0.04 -0.04 2.63 2.71 3da9B1 MET 241 HG3 0.11 -0.16 -0.49 -0.04 2.56 1.98 3da9B1 MET 241 HE3 0.14 0.08 -0.16 -0.04 2.10 2.11 3da9B1 LYS 242 H -0.36 0.25 0.10 -0.55 8.42 7.86 3da9B1 LYS 242 HA -0.72 0.18 0.76 -0.75 4.32 3.79 3da9B1 LYS 242 HB2 -2.83 0.00 -0.06 -0.04 1.87 -1.06 3da9B1 LYS 242 HB3 -0.80 0.00 0.08 -0.04 1.79 1.03 3da9B1 LYS 242 HG2 -0.49 0.04 -0.39 -0.04 1.46 0.57 3da9B1 LYS 242 HG3 -0.94 -0.00 -0.40 -0.04 1.46 0.07 3da9B1 LYS 242 HD2 -0.76 0.00 -0.10 -0.04 1.69 0.78 3da9B1 LYS 242 HD3 -0.41 -0.03 -0.08 -0.04 1.68 1.12 3da9B1 LYS 242 HE2 -0.19 -0.05 -0.06 -0.04 2.99 2.65 3da9B1 LYS 242 HE3 -0.24 0.23 -0.09 -0.04 2.99 2.85 3da9B1 SER 243 H -0.02 0.57 0.20 -0.55 8.46 8.66 3da9B1 SER 243 HA 0.00 0.15 0.42 -0.75 4.49 4.31 3da9B1 SER 243 HB2 0.12 0.09 0.12 -0.04 3.95 4.24 3da9B1 SER 243 HB3 0.20 -0.05 0.20 -0.04 3.93 4.23 3da9B1 PRO 244 HA -0.21 0.16 0.58 -0.51 4.44 4.46 3da9B1 PRO 244 HB2 -0.42 0.03 0.08 -0.04 2.28 1.94 3da9B1 PRO 244 HB3 -0.28 0.08 0.12 -0.04 2.02 1.90 3da9B1 PRO 244 HG2 -1.06 0.01 0.00 -0.04 2.03 0.94 3da9B1 PRO 244 HG3 -0.34 0.09 0.08 -0.04 2.03 1.81 3da9B1 PRO 244 HD2 0.00 -0.01 0.23 -0.04 3.68 3.86 3da9B1 PRO 244 HD3 -0.13 0.29 0.25 -0.04 3.65 4.02 3da9B1 PHE 245 H 0.03 -0.03 -0.28 -0.55 8.34 7.50 3da9B1 PHE 245 HA -0.03 0.19 0.59 -0.75 4.62 4.62 3da9B1 PHE 245 HB2 -0.04 -0.09 0.06 -0.04 3.15 3.04 3da9B1 PHE 245 HB3 -0.03 0.04 0.01 -0.04 3.06 3.03 3da9B1 PHE 245 HD2 -0.05 -0.02 0.02 -0.04 7.28 7.18 3da9B1 PHE 245 HE2 -0.03 0.04 -0.03 -0.04 7.38 7.32 3da9B1 PHE 245 HZ -0.02 0.05 -0.02 -0.04 7.32 7.30 3da9B1 ASN 246 H 0.14 -0.05 -0.06 -0.55 8.53 8.01 3da9B1 ASN 246 HA 0.05 0.33 0.93 -0.75 4.76 5.31 3da9B1 ASN 246 HB2 0.07 0.06 0.11 -0.04 2.88 3.08 3da9B1 ASN 246 HB3 0.10 0.00 -0.12 -0.04 2.79 2.73 3da9B1 ASN 246 HD21 0.38 -0.01 -0.05 -0.04 7.03 7.31 3da9B1 ASN 246 HD22 0.14 0.04 -0.03 -0.04 7.74 7.84 3da9B1 ASN 247 H -0.02 0.17 -0.14 -0.55 8.53 7.98 3da9B1 ASN 247 HA -0.15 0.21 0.26 -0.75 4.76 4.33 3da9B1 ASN 247 HB2 -0.03 0.12 -0.16 -0.04 2.88 2.77 3da9B1 ASN 247 HB3 -0.06 -0.02 0.12 -0.04 2.79 2.79 3da9B1 ASN 247 HD21 -0.10 0.03 -0.05 -0.04 7.03 6.87 3da9B1 ASN 247 HD22 -0.12 0.00 -0.02 -0.04 7.74 7.56 3da9B1 ARG 248 H -0.00 -0.09 -0.27 -0.55 8.46 7.54 3da9B1 ARG 248 HA -0.04 0.26 0.93 -0.75 4.34 4.74 3da9B1 ARG 248 HB2 -0.13 -0.14 -0.05 -0.04 1.90 1.54 3da9B1 ARG 248 HB3 -0.26 0.07 -0.03 -0.04 1.80 1.54 3da9B1 ARG 248 HG2 -0.00 0.07 -0.05 -0.04 1.67 1.65 3da9B1 ARG 248 HG3 0.01 0.16 -0.19 -0.04 1.67 1.61 3da9B1 ARG 248 HD2 -0.01 -0.10 -0.05 -0.04 3.22 3.01 3da9B1 ARG 248 HD3 -0.08 0.02 -0.03 -0.04 3.22 3.09 3da9B1 TRP 249 H 0.14 0.21 0.17 -0.55 7.97 7.94 3da9B1 TRP 249 HA -0.06 0.20 0.74 -0.75 4.62 4.75 3da9B1 TRP 249 HB2 -0.53 0.00 0.15 -0.04 3.23 2.81 3da9B1 TRP 249 HB3 -0.37 0.01 -0.05 -0.04 3.23 2.78 3da9B1 TRP 249 HD1 0.22 0.01 0.04 -0.04 7.22 7.46 3da9B1 TRP 249 HE1 0.11 0.04 -0.03 -0.04 10.20 10.28 3da9B1 TRP 249 HE3 0.03 -0.03 -0.34 -0.04 7.59 7.20 3da9B1 TRP 249 HZ2 0.05 0.02 -0.05 -0.04 7.44 7.41 3da9B1 TRP 249 HZ3 -0.00 0.02 -0.20 -0.04 7.13 6.91 3da9B1 TRP 249 HH2 0.02 0.01 -0.08 -0.04 7.19 7.09 3da9B1 TYR 250 H 0.19 0.76 0.45 -0.55 8.29 9.14 3da9B1 TYR 250 HA -0.08 0.27 0.89 -0.75 4.56 4.89 3da9B1 TYR 250 HB2 -0.01 0.00 0.08 -0.04 3.06 3.09 3da9B1 TYR 250 HB3 -0.00 0.01 -0.18 -0.04 2.98 2.76 3da9B1 TYR 250 HD2 -0.03 0.04 -0.38 -0.04 7.15 6.74 3da9B1 TYR 250 HE2 -0.02 -0.00 -0.08 -0.04 6.85 6.70 3da9B1 GLN 251 H 0.02 0.75 0.26 -0.55 8.47 8.95 3da9B1 GLN 251 HA 0.08 0.14 0.93 -0.75 4.36 4.75 3da9B1 GLN 251 HB2 -0.08 0.00 0.04 -0.04 2.15 2.07 3da9B1 GLN 251 HB3 0.05 -0.00 0.15 -0.04 2.02 2.18 3da9B1 GLN 251 HG2 0.16 -0.07 -0.26 -0.04 2.40 2.19 3da9B1 GLN 251 HG3 0.13 0.01 0.06 -0.04 2.39 2.55 3da9B1 GLN 251 HE21 0.15 0.04 -0.15 -0.04 6.97 6.97 3da9B1 GLN 251 HE22 0.18 0.27 -0.02 -0.04 7.69 8.08 3da9B1 MET 252 H 0.25 0.61 0.43 -0.55 8.47 9.21 3da9B1 MET 252 HA 0.14 0.02 0.59 -0.75 4.52 4.52 3da9B1 MET 252 HB2 0.33 0.08 -0.04 -0.04 2.15 2.48 3da9B1 MET 252 HB3 -0.06 -0.06 0.00 -0.04 2.03 1.86 3da9B1 MET 252 HG2 0.16 0.09 -0.06 -0.04 2.63 2.78 3da9B1 MET 252 HG3 0.06 0.04 -0.14 -0.04 2.56 2.47 3da9B1 MET 252 HE3 -0.09 -0.02 -0.09 -0.04 2.10 1.86 3da9B1 GLY 253 H 0.34 0.43 0.26 -0.55 8.43 8.91 3da9B1 GLY 253 HA2 0.27 0.48 0.98 -0.51 4.01 5.23 3da9B1 GLY 253 HA3 0.21 -0.03 0.18 -0.51 4.01 3.87 3da9B1 ILE 254 H 0.15 0.31 0.26 -0.55 8.25 8.42 3da9B1 ILE 254 HA 0.21 0.36 0.79 -0.75 4.18 4.79 3da9B1 ILE 254 HB 0.13 -0.10 0.09 -0.04 1.89 1.96 3da9B1 ILE 254 HG12 0.16 0.11 -0.18 -0.04 1.49 1.54 3da9B1 ILE 254 HG13 0.17 -0.11 -0.45 -0.04 1.21 0.79 3da9B1 ILE 254 HG23 0.11 0.09 -0.29 -0.04 0.93 0.80 3da9B1 ILE 254 HD13 0.15 0.02 -0.10 -0.04 0.88 0.90 3da9B1 VAL 255 H 0.21 0.80 0.08 -0.55 8.24 8.79 3da9B1 VAL 255 HA -0.16 0.03 0.38 -0.75 4.13 3.63 3da9B1 VAL 255 HB 0.12 -0.14 0.18 -0.04 2.12 2.25 3da9B1 VAL 255 HG13 0.01 -0.01 -0.32 -0.04 0.97 0.61 3da9B1 VAL 255 HG23 0.28 0.08 -0.13 -0.04 0.95 1.13 3da9B1 SER 256 H -0.30 0.45 0.46 -0.55 8.46 8.52 3da9B1 SER 256 HA 0.26 0.08 0.99 -0.75 4.49 5.07 3da9B1 SER 256 HB2 0.09 -0.07 0.08 -0.04 3.95 4.01 3da9B1 SER 256 HB3 0.00 0.04 0.03 -0.04 3.93 3.97 3da9B1 TRP 257 H -0.28 0.44 0.34 -0.55 7.97 7.93 3da9B1 TRP 257 HA -0.09 0.14 0.69 -0.75 4.62 4.61 3da9B1 TRP 257 HB2 -0.12 0.04 0.14 -0.04 3.23 3.24 3da9B1 TRP 257 HB3 -0.18 0.08 -0.18 -0.04 3.23 2.91 3da9B1 TRP 257 HD1 -0.06 -0.05 -0.16 -0.04 7.22 6.90 3da9B1 TRP 257 HE1 -0.13 -0.04 -0.11 -0.04 10.20 9.89 3da9B1 TRP 257 HE3 -0.11 0.10 -0.19 -0.04 7.59 7.35 3da9B1 TRP 257 HZ2 -0.87 -0.03 -0.19 -0.04 7.44 6.31 3da9B1 TRP 257 HZ3 -0.25 -0.01 -0.13 -0.04 7.13 6.70 3da9B1 TRP 257 HH2 -0.94 0.04 -0.16 -0.04 7.19 6.09 3da9B1 GLY 258 H 0.33 0.35 0.25 -0.55 8.43 8.82 3da9B1 GLY 258 HA2 0.10 0.17 0.52 -0.51 4.01 4.29 3da9B1 GLY 258 HA3 0.08 0.08 0.37 -0.51 4.01 4.03 3da9B1 GLU 259 H 0.14 0.27 0.01 -0.55 8.60 8.48 3da9B1 GLU 259 HA 0.15 0.11 0.91 -0.75 4.29 4.71 3da9B1 GLU 259 HB2 0.24 -0.01 -0.08 -0.04 2.09 2.20 3da9B1 GLU 259 HB3 0.14 0.03 0.18 -0.04 1.99 2.29 3da9B1 GLU 259 HG2 0.09 -0.01 -0.06 -0.04 2.34 2.32 3da9B1 GLU 259 HG3 0.11 0.01 0.07 -0.04 2.34 2.49 3da9B1 GLY 260 H 0.10 0.13 0.05 -0.55 8.43 8.16 3da9B1 GLY 260 HA2 0.06 0.05 0.29 -0.51 4.01 3.90 3da9B1 GLY 260 HA3 0.05 0.10 0.61 -0.51 4.01 4.26 3da9B1 CYS 261 H 0.04 0.23 0.06 -0.55 8.50 8.29 3da9B1 CYS 261 HA 0.05 0.19 0.67 -0.75 4.58 4.73 3da9B1 CYS 261 HB2 0.04 -0.11 -0.05 -0.04 2.97 2.81 3da9B1 CYS 261 HB3 0.05 0.13 -0.20 -0.04 2.97 2.90 3da9B1 ASP 262 H 0.03 0.20 -0.04 -0.55 8.40 8.04 3da9B1 ASP 262 HA 0.02 0.12 0.15 -0.75 4.63 4.17 3da9B1 ASP 262 HB2 0.04 -0.03 -0.29 -0.04 2.71 2.40 3da9B1 ASP 262 HB3 0.03 0.12 -0.04 -0.04 2.70 2.77 3da9B1 ARG 263 H 0.00 0.03 -0.37 -0.55 8.46 7.57 3da9B1 ARG 263 HA 0.00 0.08 0.65 -0.75 4.34 4.32 3da9B1 ARG 263 HB2 0.00 0.03 0.01 -0.04 1.90 1.91 3da9B1 ARG 263 HB3 0.00 0.11 -0.03 -0.04 1.80 1.84 3da9B1 ARG 263 HG2 0.02 0.02 -0.02 -0.04 1.67 1.65 3da9B1 ARG 263 HG3 0.03 -0.17 -0.06 -0.04 1.67 1.42 3da9B1 ARG 263 HD2 0.03 0.11 -0.04 -0.04 3.22 3.28 3da9B1 ARG 263 HD3 0.03 0.00 -0.01 -0.04 3.22 3.19 3da9B1 ASP 264 H -0.01 0.10 0.15 -0.55 8.40 8.10 3da9B1 ASP 264 HA -0.05 0.09 0.47 -0.75 4.63 4.39 3da9B1 ASP 264 HB2 -0.00 -0.03 0.16 -0.04 2.71 2.79 3da9B1 ASP 264 HB3 -0.01 -0.00 0.01 -0.04 2.70 2.66 3da9B1 GLY 265 H -0.12 0.15 0.19 -0.55 8.43 8.10 3da9B1 GLY 265 HA2 -0.07 -0.06 0.36 -0.51 4.01 3.74 3da9B1 GLY 265 HA3 -0.02 0.08 0.46 -0.51 4.01 4.02 3da9B1 LYS 266 H -0.20 0.39 -0.47 -0.55 8.42 7.59 3da9B1 LYS 266 HA -0.05 0.22 0.90 -0.75 4.32 4.64 3da9B1 LYS 266 HB2 -0.05 -0.03 -0.04 -0.04 1.87 1.71 3da9B1 LYS 266 HB3 0.04 -0.08 0.10 -0.04 1.79 1.82 3da9B1 LYS 266 HG2 0.00 0.03 -0.20 -0.04 1.46 1.25 3da9B1 LYS 266 HG3 0.05 0.04 0.01 -0.04 1.46 1.51 3da9B1 LYS 266 HD2 0.12 -0.09 0.08 -0.04 1.69 1.76 3da9B1 LYS 266 HD3 0.07 0.21 -0.02 -0.04 1.68 1.91 3da9B1 LYS 266 HE2 0.05 -0.02 -0.05 -0.04 2.99 2.93 3da9B1 LYS 266 HE3 0.06 -0.10 -0.01 -0.04 2.99 2.90 3da9B1 TYR 267 H 0.12 0.21 0.16 -0.55 8.29 8.23 3da9B1 TYR 267 HA -0.05 0.22 0.86 -0.75 4.56 4.84 3da9B1 TYR 267 HB2 -0.30 -0.05 -0.10 -0.04 3.06 2.56 3da9B1 TYR 267 HB3 -0.28 0.05 -0.05 -0.04 2.98 2.66 3da9B1 TYR 267 HD2 -0.02 0.02 -0.33 -0.04 7.15 6.78 3da9B1 TYR 267 HE2 0.02 0.05 -0.45 -0.04 6.85 6.43 3da9B1 GLY 268 H 0.02 0.53 0.35 -0.55 8.43 8.77 3da9B1 GLY 268 HA2 -0.17 0.16 0.98 -0.51 4.01 4.47 3da9B1 GLY 268 HA3 -0.14 -0.04 0.41 -0.51 4.01 3.73 3da9B1 PHE 269 H -0.53 0.77 0.45 -0.55 8.34 8.48 3da9B1 PHE 269 HA -0.56 0.27 1.09 -0.75 4.62 4.67 3da9B1 PHE 269 HB2 -2.40 0.01 0.10 -0.04 3.15 0.83 3da9B1 PHE 269 HB3 -1.08 -0.03 -0.03 -0.04 3.06 1.89 3da9B1 PHE 269 HD2 -0.71 0.02 -0.18 -0.04 7.28 6.36 3da9B1 PHE 269 HE2 -0.08 -0.01 -0.17 -0.04 7.38 7.07 3da9B1 PHE 269 HZ 0.04 0.19 -0.15 -0.04 7.32 7.35 3da9B1 TYR 270 H -0.44 0.72 0.41 -0.55 8.29 8.44 3da9B1 TYR 270 HA -0.24 0.22 1.09 -0.75 4.56 4.89 3da9B1 TYR 270 HB2 -1.98 0.00 -0.06 -0.04 3.06 0.97 3da9B1 TYR 270 HB3 -0.60 -0.07 -0.09 -0.04 2.98 2.17 3da9B1 TYR 270 HD2 -0.42 0.04 -0.41 -0.04 7.15 6.32 3da9B1 TYR 270 HE2 -0.03 0.06 -0.21 -0.04 6.85 6.63 3da9B1 THR 271 H 0.03 0.58 0.35 -0.55 8.28 8.69 3da9B1 THR 271 HA 0.10 0.17 0.75 -0.75 4.39 4.66 3da9B1 THR 271 HB 0.12 -0.09 0.16 -0.04 4.32 4.46 3da9B1 THR 271 HG23 0.11 -0.01 -0.21 -0.04 1.22 1.06 3da9B1 HIS 272 H 0.25 0.64 0.18 -0.55 8.41 8.93 3da9B1 HIS 272 HA 0.39 0.18 0.54 -0.75 4.63 4.99 3da9B1 HIS 272 HB2 0.24 0.05 -0.34 -0.04 3.26 3.17 3da9B1 HIS 272 HB3 0.14 -0.10 0.14 -0.04 3.20 3.33 3da9B1 HIS 272 HD2 0.18 0.14 -0.08 -0.04 6.97 7.16 3da9B1 HIS 272 HE1 0.24 -0.04 -0.03 -0.04 7.75 7.87 3da9B1 VAL 273 H 0.26 0.72 0.25 -0.55 8.24 8.92 3da9B1 VAL 273 HA 0.21 0.00 0.01 -0.75 4.13 3.60 3da9B1 VAL 273 HB 0.21 0.11 0.05 -0.04 2.12 2.45 3da9B1 VAL 273 HG13 0.18 -0.01 -0.12 -0.04 0.97 0.98 3da9B1 VAL 273 HG23 0.19 0.02 -0.32 -0.04 0.95 0.80 3da9B1 PHE 274 H 0.43 0.18 -0.08 -0.55 8.34 8.31 3da9B1 PHE 274 HA 0.13 0.12 0.20 -0.75 4.62 4.31 3da9B1 PHE 274 HB2 0.09 0.03 -0.00 -0.04 3.15 3.23 3da9B1 PHE 274 HB3 0.27 0.02 0.03 -0.04 3.06 3.34 3da9B1 PHE 274 HD2 0.06 0.16 -0.16 -0.04 7.28 7.30 3da9B1 PHE 274 HE2 0.00 -0.00 -0.05 -0.04 7.38 7.29 3da9B1 PHE 274 HZ -0.00 -0.00 -0.01 -0.04 7.32 7.27 3da9B1 ARG 275 H 0.30 0.17 -0.32 -0.55 8.46 8.06 3da9B1 ARG 275 HA -0.34 0.03 0.39 -0.75 4.34 3.67 3da9B1 ARG 275 HB2 -0.09 0.18 0.09 -0.04 1.90 2.04 3da9B1 ARG 275 HB3 -0.14 -0.07 0.02 -0.04 1.80 1.57 3da9B1 ARG 275 HG2 -0.71 -0.10 0.02 -0.04 1.67 0.85 3da9B1 ARG 275 HG3 -0.82 0.22 0.10 -0.04 1.67 1.13 3da9B1 ARG 275 HD2 -0.16 -0.04 0.03 -0.04 3.22 3.01 3da9B1 ARG 275 HD3 -0.21 0.04 0.02 -0.04 3.22 3.03 3da9B1 LEU 276 H 0.04 0.51 -0.43 -0.55 8.37 7.95 3da9B1 LEU 276 HA 0.08 0.11 0.87 -0.75 4.35 4.66 3da9B1 LEU 276 HB2 0.16 0.13 -0.01 -0.04 1.64 1.89 3da9B1 LEU 276 HB3 0.24 -0.10 0.12 -0.04 1.64 1.85 3da9B1 LEU 276 HG 0.03 0.02 -0.23 -0.04 1.64 1.42 3da9B1 LEU 276 HD13 0.00 -0.01 -0.10 -0.04 0.93 0.78 3da9B1 LEU 276 HD23 -0.10 0.01 -0.03 -0.04 0.89 0.73 3da9B1 LYS 277 H -0.14 0.52 -0.14 -0.55 8.42 8.11 3da9B1 LYS 277 HA 0.07 0.04 0.33 -0.75 4.32 4.00 3da9B1 LYS 277 HB2 -0.02 0.11 0.16 -0.04 1.87 2.08 3da9B1 LYS 277 HB3 -0.10 -0.02 0.05 -0.04 1.79 1.68 3da9B1 LYS 277 HG2 0.02 -0.11 0.05 -0.04 1.46 1.37 3da9B1 LYS 277 HG3 0.08 0.01 0.01 -0.04 1.46 1.52 3da9B1 LYS 277 HD2 0.24 0.29 0.05 -0.04 1.69 2.24 3da9B1 LYS 277 HD3 0.12 -0.09 -0.01 -0.04 1.68 1.65 3da9B1 LYS 277 HE2 0.05 -0.05 -0.04 -0.04 2.99 2.90 3da9B1 LYS 277 HE3 0.08 -0.03 -0.08 -0.04 2.99 2.92 3da9B1 LYS 278 H -0.05 0.19 -0.24 -0.55 8.42 7.76 3da9B1 LYS 278 HA -0.03 0.08 0.47 -0.75 4.32 4.08 3da9B1 LYS 278 HB2 0.01 0.02 0.06 -0.04 1.87 1.93 3da9B1 LYS 278 HB3 0.02 0.04 -0.05 -0.04 1.79 1.76 3da9B1 LYS 278 HG2 -0.03 0.00 0.03 -0.04 1.46 1.43 3da9B1 LYS 278 HG3 -0.07 0.01 0.03 -0.04 1.46 1.39 3da9B1 LYS 278 HD2 -0.02 0.03 0.01 -0.04 1.69 1.67 3da9B1 LYS 278 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.64 3da9B1 LYS 278 HE2 -0.01 -0.00 0.00 -0.04 2.99 2.94 3da9B1 LYS 278 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.94 3da9B1 TRP 279 H 0.26 0.17 -0.20 -0.55 7.97 7.65 3da9B1 TRP 279 HA -0.07 0.06 0.49 -0.75 4.62 4.35 3da9B1 TRP 279 HB2 -0.01 -0.02 0.10 -0.04 3.23 3.26 3da9B1 TRP 279 HB3 0.08 0.16 0.13 -0.04 3.23 3.56 3da9B1 TRP 279 HD1 -0.23 0.01 0.03 -0.04 7.22 6.99 3da9B1 TRP 279 HE1 -0.08 0.07 -0.05 -0.04 10.20 10.10 3da9B1 TRP 279 HE3 0.09 0.07 -0.14 -0.04 7.59 7.57 3da9B1 TRP 279 HZ2 0.15 0.03 -0.52 -0.04 7.44 7.06 3da9B1 TRP 279 HZ3 0.10 0.01 -0.24 -0.04 7.13 6.95 3da9B1 TRP 279 HH2 0.16 -0.01 -0.12 -0.04 7.19 7.17 3da9B1 ILE 280 H 0.20 0.46 -0.10 -0.55 8.25 8.26 3da9B1 ILE 280 HA -0.66 0.01 0.32 -0.75 4.18 3.10 3da9B1 ILE 280 HB -0.02 0.09 0.14 -0.04 1.89 2.06 3da9B1 ILE 280 HG12 0.23 -0.03 -0.06 -0.04 1.49 1.59 3da9B1 ILE 280 HG13 0.41 0.11 -0.02 -0.04 1.21 1.67 3da9B1 ILE 280 HG23 -0.16 -0.01 -0.17 -0.04 0.93 0.55 3da9B1 ILE 280 HD13 0.16 -0.01 -0.12 -0.04 0.88 0.86 3da9B1 GLN 281 H -0.15 0.67 -0.16 -0.55 8.47 8.29 3da9B1 GLN 281 HA -0.25 0.02 0.35 -0.75 4.36 3.73 3da9B1 GLN 281 HB2 -0.09 0.09 0.12 -0.04 2.15 2.23 3da9B1 GLN 281 HB3 -0.11 0.05 0.09 -0.04 2.02 2.01 3da9B1 GLN 281 HG2 -0.07 -0.02 -0.01 -0.04 2.40 2.27 3da9B1 GLN 281 HG3 -0.12 -0.01 -0.05 -0.04 2.39 2.17 3da9B1 GLN 281 HE21 -0.14 0.02 -0.02 -0.04 6.97 6.79 3da9B1 GLN 281 HE22 -0.15 -0.04 0.03 -0.04 7.69 7.49 3da9B1 LYS 282 H -0.23 0.53 -0.16 -0.55 8.42 7.99 3da9B1 LYS 282 HA -0.21 0.00 0.40 -0.75 4.32 3.75 3da9B1 LYS 282 HB2 -0.12 0.02 0.13 -0.04 1.87 1.86 3da9B1 LYS 282 HB3 -0.26 0.08 0.19 -0.04 1.79 1.76 3da9B1 LYS 282 HG2 -0.22 0.01 -0.24 -0.04 1.46 0.98 3da9B1 LYS 282 HG3 -0.15 -0.03 0.03 -0.04 1.46 1.27 3da9B1 LYS 282 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.58 3da9B1 LYS 282 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 3da9B1 LYS 282 HE2 0.02 0.01 -0.04 -0.04 2.99 2.93 3da9B1 LYS 282 HE3 -0.07 0.01 -0.04 -0.04 2.99 2.84 3da9B1 VAL 283 H -0.68 0.59 -0.17 -0.55 8.24 7.43 3da9B1 VAL 283 HA -0.40 0.02 0.36 -0.75 4.13 3.35 3da9B1 VAL 283 HB -1.00 0.11 0.09 -0.04 2.12 1.27 3da9B1 VAL 283 HG13 -0.73 -0.02 -0.20 -0.04 0.97 -0.01 3da9B1 VAL 283 HG23 -1.10 0.03 -0.03 -0.04 0.95 -0.19 3da9B1 ILE 284 H -0.63 0.56 -0.12 -0.55 8.25 7.52 3da9B1 ILE 284 HA -0.83 0.02 0.36 -0.75 4.18 2.97 3da9B1 ILE 284 HB -0.50 0.08 0.11 -0.04 1.89 1.53 3da9B1 ILE 284 HG12 -2.44 -0.04 -0.07 -0.04 1.49 -1.10 3da9B1 ILE 284 HG13 -1.35 -0.00 -0.04 -0.04 1.21 -0.22 3da9B1 ILE 284 HG23 -0.34 -0.01 -0.12 -0.04 0.93 0.42 3da9B1 ILE 284 HD13 -0.53 -0.01 -0.11 -0.04 0.88 0.19 3da9B1 ASP 285 H -0.31 0.75 -0.11 -0.55 8.40 8.19 3da9B1 ASP 285 HA -0.13 -0.01 0.38 -0.75 4.63 4.12 3da9B1 ASP 285 HB2 -0.20 0.09 0.16 -0.04 2.71 2.72 3da9B1 ASP 285 HB3 -0.14 -0.05 -0.01 -0.04 2.70 2.46 3da9B1 GLN 286 H -0.35 0.54 -0.15 -0.55 8.47 7.96 3da9B1 GLN 286 HA -0.29 0.04 0.53 -0.75 4.36 3.89 3da9B1 GLN 286 HB2 -0.47 -0.03 0.10 -0.04 2.15 1.72 3da9B1 GLN 286 HB3 -1.04 0.05 0.12 -0.04 2.02 1.11 3da9B1 GLN 286 HG2 -1.56 0.02 -0.18 -0.04 2.40 0.64 3da9B1 GLN 286 HG3 -0.46 -0.03 0.06 -0.04 2.39 1.91 3da9B1 GLN 286 HE21 0.03 -0.04 -0.02 -0.04 6.97 6.91 3da9B1 GLN 286 HE22 -0.12 0.01 -0.02 -0.04 7.69 7.51 3da9B1 PHE 287 H -0.14 0.47 -0.13 -0.55 8.34 7.99 3da9B1 PHE 287 HA 0.09 0.20 0.77 -0.75 4.62 4.93 3da9B1 PHE 287 HB2 0.11 0.08 -0.00 -0.04 3.15 3.30 3da9B1 PHE 287 HB3 0.27 -0.04 0.05 -0.04 3.06 3.30 3da9B1 PHE 287 HD2 -0.22 0.04 -0.04 -0.04 7.28 7.02 3da9B1 PHE 287 HE2 0.03 -0.03 -0.04 -0.04 7.38 7.30 3da9B1 PHE 287 HZ 0.12 -0.03 -0.03 -0.04 7.32 7.34 3da9B1 GLY 288 H 0.13 0.50 -0.13 -0.55 8.43 8.39 3da9B1 GLY 288 HA2 0.41 0.10 0.53 -0.51 4.01 4.54 3da9B1 GLY 288 HA3 0.31 0.04 0.19 -0.51 4.01 4.04