============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. PHE 5 1.000 16.615 44.419 -4.425 -99.200 -91.000 TRP 11 1.040 18.986 44.927 -11.762 -99.200 -91.000 TRP6 11 1.020 19.025 43.715 -9.731 -99.200 -91.000 TRP 30 1.040 16.692 19.268 -11.266 -99.200 -91.000 TRP6 30 1.020 18.420 19.521 -12.862 -99.200 -91.000 PHE 32 1.000 11.283 24.752 -15.846 -99.200 -91.000 HIS 45 0.900 25.662 40.854 -12.555 -99.200 -91.000 PHE 73 1.000 22.105 15.813 -6.533 -99.200 -91.000 TRP 78 1.040 22.777 28.126 -10.042 -99.200 -91.000 TRP6 78 1.020 22.621 30.427 -10.586 -99.200 -91.000 PHE 80 1.000 25.096 21.266 -18.557 -99.200 -91.000 TRP 81 1.040 25.444 29.856 -16.962 -99.200 -91.000 TRP6 81 1.020 25.662 31.563 -15.339 -99.200 -91.000 TYR 92 0.840 4.414 21.977 -25.201 -99.200 -91.000 HIS 95 0.900 7.141 26.489 -32.747 -99.200 -91.000 TYR 101 0.840 10.133 22.137 -19.716 -99.200 -91.000 HIS 108 0.900 2.574 22.539 -12.249 -99.200 -91.000 HIS 109 0.900 0.015 20.231 -6.380 -99.200 -91.000 TYR 134 0.840 18.287 30.022 -32.005 -99.200 -91.000 TYR 138 0.840 23.560 22.227 -27.756 -99.200 -91.000 HIS 143 0.900 23.592 32.756 -24.196 -99.200 -91.000 PHE 144 1.000 30.421 27.957 -22.385 -99.200 -91.000 TYR 149 0.840 28.441 33.084 -6.111 -99.200 -91.000 TYR 163 0.840 20.970 46.785 -2.351 -99.200 -91.000 PHE 172 1.000 9.540 25.790 -0.481 -99.200 -91.000 TYR 175 0.840 6.816 19.997 5.864 -99.200 -91.000 PHE 178 1.000 4.623 26.185 -1.563 -99.200 -91.000 TYR 181 0.840 1.144 31.833 -1.099 -99.200 -91.000 TYR 186 0.840 4.014 27.592 3.493 -99.200 -91.000 HIS 188 0.900 5.013 22.492 7.878 -99.200 -91.000 HIS 197 0.900 9.108 23.421 -5.909 -99.200 -91.000 TRP 204 1.040 14.557 42.312 1.552 -99.200 -91.000 TRP6 204 1.020 16.472 42.345 0.161 -99.200 -91.000 TYR 212 0.840 7.239 39.688 1.784 -99.200 -91.000 TRP 213 1.040 13.761 34.613 2.444 -99.200 -91.000 TRP6 213 1.020 15.566 36.080 2.017 -99.200 -91.000 TRP 219 1.040 4.831 23.936 -9.047 -99.200 -91.000 TRP6 219 1.020 4.088 23.567 -6.828 -99.200 -91.000 TRP 223 1.040 0.496 26.868 -6.768 -99.200 -91.000 TRP6 223 1.020 2.162 28.197 -5.737 -99.200 -91.000 PHE 228 1.000 6.242 36.342 -9.458 -99.200 -91.000 PHE 229 1.000 6.845 30.293 -2.796 -99.200 -91.000 HIS 237 0.900 8.357 28.211 7.917 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcaA1 LEU 1 HA -0.26 -0.01 0.16 -0.75 4.35 3.49 2dcaA1 LEU 1 HB2 -0.13 -0.09 -0.04 -0.04 1.64 1.34 2dcaA1 LEU 1 HB3 0.00 0.11 -0.11 -0.04 1.64 1.60 2dcaA1 LEU 1 HG -0.27 -0.07 -0.09 -0.04 1.64 1.18 2dcaA1 LEU 1 HD13 -0.36 0.01 -0.07 -0.04 0.93 0.47 2dcaA1 LEU 1 HD23 -0.15 -0.02 -0.01 -0.04 0.89 0.67 2dcaA1 PRO 2 HA 0.09 0.03 0.48 -0.51 4.44 4.53 2dcaA1 PRO 2 HB2 0.12 -0.02 0.14 -0.04 2.28 2.48 2dcaA1 PRO 2 HB3 0.13 0.00 0.13 -0.04 2.02 2.24 2dcaA1 PRO 2 HG2 0.37 0.02 -0.10 -0.04 2.03 2.29 2dcaA1 PRO 2 HG3 0.40 0.03 0.08 -0.04 2.03 2.50 2dcaA1 PRO 2 HD2 0.09 0.07 0.11 -0.04 3.68 3.91 2dcaA1 PRO 2 HD3 -0.03 0.12 0.12 -0.04 3.65 3.82 2dcaA1 GLU 3 H 0.08 0.09 0.17 -0.55 8.60 8.39 2dcaA1 GLU 3 HA 0.14 0.11 0.38 -0.75 4.29 4.16 2dcaA1 GLU 3 HB2 0.04 0.02 0.12 -0.04 2.09 2.23 2dcaA1 GLU 3 HB3 0.04 -0.03 0.06 -0.04 1.99 2.02 2dcaA1 GLU 3 HG2 0.04 -0.03 -0.07 -0.04 2.34 2.23 2dcaA1 GLU 3 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 2dcaA1 SER 4 H 0.06 0.11 -0.15 -0.55 8.46 7.92 2dcaA1 SER 4 HA -0.26 0.24 0.70 -0.75 4.49 4.42 2dcaA1 SER 4 HB2 -0.09 -0.03 -0.02 -0.04 3.95 3.77 2dcaA1 SER 4 HB3 -0.16 0.04 0.10 -0.04 3.93 3.87 2dcaA1 PHE 5 H -0.65 0.66 0.28 -0.55 8.34 8.08 2dcaA1 PHE 5 HA -0.44 0.06 0.57 -0.75 4.62 4.06 2dcaA1 PHE 5 HB2 -1.15 0.17 -0.25 -0.04 3.15 1.88 2dcaA1 PHE 5 HB3 -2.60 -0.11 -0.00 -0.04 3.06 0.31 2dcaA1 PHE 5 HD2 -0.18 -0.05 -0.11 -0.04 7.28 6.90 2dcaA1 PHE 5 HE2 -0.13 0.05 -0.09 -0.04 7.38 7.17 2dcaA1 PHE 5 HZ -0.54 0.17 -0.05 -0.04 7.32 6.86 2dcaA1 ASP 6 H -0.76 0.26 0.09 -0.55 8.40 7.44 2dcaA1 ASP 6 HA -0.15 0.21 0.96 -0.75 4.63 4.90 2dcaA1 ASP 6 HB2 -0.18 0.04 -0.05 -0.04 2.71 2.48 2dcaA1 ASP 6 HB3 -0.26 -0.04 0.19 -0.04 2.70 2.55 2dcaA1 ALA 7 H 0.05 0.73 0.28 -0.55 8.40 8.91 2dcaA1 ALA 7 HA -0.03 0.05 0.38 -0.75 4.34 3.98 2dcaA1 ALA 7 HB3 0.46 0.04 0.14 -0.04 1.41 2.01 2dcaA1 ARG 8 H -0.02 0.03 -0.39 -0.55 8.46 7.52 2dcaA1 ARG 8 HA 0.07 0.16 0.31 -0.75 4.34 4.12 2dcaA1 ARG 8 HB2 -0.08 -0.10 -0.03 -0.04 1.90 1.65 2dcaA1 ARG 8 HB3 -0.03 0.03 -0.09 -0.04 1.80 1.67 2dcaA1 ARG 8 HG2 0.06 0.04 -0.37 -0.04 1.67 1.36 2dcaA1 ARG 8 HG3 0.04 -0.05 -0.09 -0.04 1.67 1.53 2dcaA1 ARG 8 HD2 -0.10 -0.01 -0.03 -0.04 3.22 3.04 2dcaA1 ARG 8 HD3 -0.12 0.14 -0.02 -0.04 3.22 3.18 2dcaA1 GLU 9 H -0.17 0.20 -0.18 -0.55 8.60 7.90 2dcaA1 GLU 9 HA -0.10 0.13 0.55 -0.75 4.29 4.12 2dcaA1 GLU 9 HB2 -0.26 0.03 0.08 -0.04 2.09 1.90 2dcaA1 GLU 9 HB3 -0.16 -0.01 0.04 -0.04 1.99 1.82 2dcaA1 GLU 9 HG2 -0.11 0.04 -0.06 -0.04 2.34 2.17 2dcaA1 GLU 9 HG3 -0.15 -0.09 0.00 -0.04 2.34 2.07 2dcaA1 GLN 10 H -0.38 0.31 -0.06 -0.55 8.47 7.79 2dcaA1 GLN 10 HA -0.45 0.04 0.50 -0.75 4.36 3.70 2dcaA1 GLN 10 HB2 -0.95 0.03 0.05 -0.04 2.15 1.25 2dcaA1 GLN 10 HB3 -1.13 0.05 0.06 -0.04 2.02 0.96 2dcaA1 GLN 10 HG2 -0.83 -0.05 0.01 -0.04 2.40 1.49 2dcaA1 GLN 10 HG3 -2.17 -0.06 -0.09 -0.04 2.39 0.04 2dcaA1 GLN 10 HE21 -0.19 0.00 0.02 -0.04 6.97 6.76 2dcaA1 GLN 10 HE22 -0.45 -0.12 0.01 -0.04 7.69 7.10 2dcaA1 TRP 11 H 0.04 0.39 -0.36 -0.55 7.97 7.50 2dcaA1 TRP 11 HA -0.05 0.17 0.87 -0.75 4.62 4.86 2dcaA1 TRP 11 HB2 -0.03 0.11 0.18 -0.04 3.23 3.45 2dcaA1 TRP 11 HB3 -0.02 -0.08 0.13 -0.04 3.23 3.22 2dcaA1 TRP 11 HD1 -0.04 -0.04 0.06 -0.04 7.22 7.15 2dcaA1 TRP 11 HE1 -0.06 0.02 0.01 -0.04 10.20 10.13 2dcaA1 TRP 11 HE3 0.02 0.05 0.08 -0.04 7.59 7.70 2dcaA1 TRP 11 HZ2 0.01 0.13 -0.11 -0.04 7.44 7.44 2dcaA1 TRP 11 HZ3 0.33 -0.11 -0.02 -0.04 7.13 7.30 2dcaA1 TRP 11 HH2 0.17 0.21 -0.14 -0.04 7.19 7.38 2dcaA1 PRO 12 HA 0.03 0.15 0.38 -0.51 4.44 4.49 2dcaA1 PRO 12 HB2 0.01 -0.02 -0.03 -0.04 2.28 2.20 2dcaA1 PRO 12 HB3 -0.01 -0.02 0.08 -0.04 2.02 2.03 2dcaA1 PRO 12 HG2 -0.04 -0.03 0.03 -0.04 2.03 1.95 2dcaA1 PRO 12 HG3 -0.05 0.19 0.03 -0.04 2.03 2.16 2dcaA1 PRO 12 HD2 0.01 0.04 0.05 -0.04 3.68 3.75 2dcaA1 PRO 12 HD3 -0.09 0.26 -0.78 -0.04 3.65 3.00 2dcaA1 ASN 13 H 0.10 0.13 -0.35 -0.55 8.53 7.87 2dcaA1 ASN 13 HA 0.04 0.11 0.62 -0.75 4.76 4.78 2dcaA1 ASN 13 HB2 0.08 0.05 0.01 -0.04 2.88 2.98 2dcaA1 ASN 13 HB3 0.04 0.02 0.15 -0.04 2.79 2.96 2dcaA1 ASN 13 HD21 0.02 -0.04 -0.01 -0.04 7.03 6.96 2dcaA1 ASN 13 HD22 0.03 0.01 0.03 -0.04 7.74 7.78 2dcaA1 CYS 14 H 0.09 0.46 -0.51 -0.55 8.50 7.99 2dcaA1 CYS 14 HA 0.01 0.19 0.90 -0.75 4.58 4.93 2dcaA1 CYS 14 HB2 0.07 0.14 0.20 -0.04 2.97 3.35 2dcaA1 CYS 14 HB3 -0.03 -0.10 0.14 -0.04 2.97 2.95 2dcaA1 PRO 15 HA 0.04 0.10 0.42 -0.51 4.44 4.48 2dcaA1 PRO 15 HB2 0.02 -0.02 -0.02 -0.04 2.28 2.22 2dcaA1 PRO 15 HB3 0.03 0.07 0.06 -0.04 2.02 2.14 2dcaA1 PRO 15 HG2 0.01 -0.03 -0.01 -0.04 2.03 1.96 2dcaA1 PRO 15 HG3 0.02 0.05 0.01 -0.04 2.03 2.06 2dcaA1 PRO 15 HD2 0.01 0.22 0.12 -0.04 3.68 3.99 2dcaA1 PRO 15 HD3 0.02 0.19 -0.23 -0.04 3.65 3.59 2dcaA1 THR 16 H -0.00 0.19 -0.33 -0.55 8.28 7.59 2dcaA1 THR 16 HA -0.00 0.01 0.35 -0.75 4.39 3.99 2dcaA1 THR 16 HB -0.06 0.01 0.00 -0.04 4.32 4.24 2dcaA1 THR 16 HG23 -0.05 0.02 -0.07 -0.04 1.22 1.07 2dcaA1 ILE 17 H 0.03 0.40 -0.32 -0.55 8.25 7.81 2dcaA1 ILE 17 HA 0.06 0.04 0.31 -0.75 4.18 3.83 2dcaA1 ILE 17 HB 0.09 0.15 0.04 -0.04 1.89 2.13 2dcaA1 ILE 17 HG12 0.00 -0.15 0.06 -0.04 1.49 1.37 2dcaA1 ILE 17 HG13 0.07 0.17 0.12 -0.04 1.21 1.53 2dcaA1 ILE 17 HG23 0.14 -0.04 -0.23 -0.04 0.93 0.77 2dcaA1 ILE 17 HD13 0.01 -0.01 0.03 -0.04 0.88 0.88 2dcaA1 LYS 18 H 0.08 0.32 -0.40 -0.55 8.42 7.87 2dcaA1 LYS 18 HA 0.22 0.08 0.65 -0.75 4.32 4.51 2dcaA1 LYS 18 HB2 0.08 0.10 0.04 -0.04 1.87 2.05 2dcaA1 LYS 18 HB3 0.10 -0.07 0.07 -0.04 1.79 1.85 2dcaA1 LYS 18 HG2 0.03 -0.08 -0.05 -0.04 1.46 1.31 2dcaA1 LYS 18 HG3 0.06 0.04 -0.03 -0.04 1.46 1.49 2dcaA1 LYS 18 HD2 0.04 0.01 0.01 -0.04 1.69 1.70 2dcaA1 LYS 18 HD3 0.02 -0.06 -0.01 -0.04 1.68 1.59 2dcaA1 LYS 18 HE2 -0.00 -0.07 -0.08 -0.04 2.99 2.80 2dcaA1 LYS 18 HE3 0.02 0.13 -0.02 -0.04 2.99 3.08 2dcaA1 GLU 19 H 0.08 0.30 -0.22 -0.55 8.60 8.21 2dcaA1 GLU 19 HA 0.09 0.08 0.65 -0.75 4.29 4.36 2dcaA1 GLU 19 HB2 0.03 -0.08 0.03 -0.04 2.09 2.03 2dcaA1 GLU 19 HB3 0.04 -0.00 0.04 -0.04 1.99 2.02 2dcaA1 GLU 19 HG2 0.00 0.26 0.18 -0.04 2.34 2.74 2dcaA1 GLU 19 HG3 -0.01 -0.04 -0.26 -0.04 2.34 2.00 2dcaA1 ILE 20 H 0.02 0.16 0.18 -0.55 8.25 8.06 2dcaA1 ILE 20 HA -0.13 0.20 0.84 -0.75 4.18 4.33 2dcaA1 ILE 20 HB -0.02 -0.09 0.07 -0.04 1.89 1.81 2dcaA1 ILE 20 HG12 -0.70 0.02 -0.07 -0.04 1.49 0.70 2dcaA1 ILE 20 HG13 -0.37 0.06 -0.42 -0.04 1.21 0.44 2dcaA1 ILE 20 HG23 -0.06 0.06 -0.20 -0.04 0.93 0.69 2dcaA1 ILE 20 HD13 -0.18 -0.12 0.15 -0.04 0.88 0.69 2dcaA1 ARG 21 H -0.05 0.21 0.11 -0.55 8.46 8.19 2dcaA1 ARG 21 HA 0.02 0.19 0.82 -0.75 4.34 4.62 2dcaA1 ARG 21 HB2 0.18 -0.00 -0.03 -0.04 1.90 2.00 2dcaA1 ARG 21 HB3 0.20 -0.08 0.07 -0.04 1.80 1.96 2dcaA1 ARG 21 HG2 0.01 0.02 -0.20 -0.04 1.67 1.46 2dcaA1 ARG 21 HG3 0.01 0.09 -0.13 -0.04 1.67 1.60 2dcaA1 ARG 21 HD2 -0.02 -0.03 -0.07 -0.04 3.22 3.06 2dcaA1 ARG 21 HD3 -0.05 -0.04 -0.06 -0.04 3.22 3.02 2dcaA1 ASP 22 H -0.02 0.23 0.09 -0.55 8.40 8.16 2dcaA1 ASP 22 HA -0.15 0.20 0.72 -0.75 4.63 4.65 2dcaA1 ASP 22 HB2 0.04 0.01 -0.10 -0.04 2.71 2.62 2dcaA1 ASP 22 HB3 0.05 0.03 0.16 -0.04 2.70 2.90 2dcaA1 GLN 23 H -0.43 0.67 0.24 -0.55 8.47 8.41 2dcaA1 GLN 23 HA -1.29 0.02 0.44 -0.75 4.36 2.79 2dcaA1 GLN 23 HB2 -0.43 -0.10 0.08 -0.04 2.15 1.65 2dcaA1 GLN 23 HB3 -1.02 -0.06 0.09 -0.04 2.02 0.99 2dcaA1 GLN 23 HG2 -0.10 0.09 0.16 -0.04 2.40 2.50 2dcaA1 GLN 23 HG3 -0.02 0.27 -0.09 -0.04 2.39 2.51 2dcaA1 GLN 23 HE21 0.19 -0.17 0.09 -0.04 6.97 7.04 2dcaA1 GLN 23 HE22 0.05 0.61 0.25 -0.04 7.69 8.56 2dcaA1 GLY 24 H 0.08 -0.10 -0.43 -0.55 8.43 7.44 2dcaA1 GLY 24 HA2 0.01 0.01 0.19 -0.51 4.01 3.71 2dcaA1 GLY 24 HA3 0.06 0.17 0.23 -0.51 4.01 3.96 2dcaA1 SER 25 H -0.09 0.23 -0.01 -0.55 8.46 8.05 2dcaA1 SER 25 HA -0.13 0.01 0.38 -0.75 4.49 4.00 2dcaA1 SER 25 HB2 -0.10 0.02 0.18 -0.04 3.95 4.01 2dcaA1 SER 25 HB3 -0.11 0.57 0.08 -0.04 3.93 4.43 2dcaA1 CYS 26 H -0.01 0.56 -0.23 -0.55 8.50 8.28 2dcaA1 CYS 26 HA 0.01 0.16 0.62 -0.75 4.58 4.62 2dcaA1 CYS 26 HB2 0.01 0.11 -0.24 -0.04 2.97 2.82 2dcaA1 CYS 26 HB3 0.09 0.20 -0.16 -0.04 2.97 3.05 2dcaA1 GLY 27 H 0.05 0.53 0.25 -0.55 8.43 8.72 2dcaA1 GLY 27 HA2 0.08 0.04 0.60 -0.51 4.01 4.23 2dcaA1 GLY 27 HA3 0.09 0.15 0.42 -0.51 4.01 4.16 2dcaA1 SER 28 H 0.05 0.62 -0.36 -0.55 8.46 8.23 2dcaA1 SER 28 HA -0.09 0.24 0.77 -0.75 4.49 4.66 2dcaA1 SER 28 HB2 -0.14 -0.10 0.11 -0.04 3.95 3.78 2dcaA1 SER 28 HB3 0.05 0.04 -0.16 -0.04 3.93 3.82 2dcaA1 CYS 29 H 0.10 0.23 -0.21 -0.55 8.50 8.07 2dcaA1 CYS 29 HA -0.02 0.06 0.42 -0.75 4.58 4.28 2dcaA1 CYS 29 HB2 -0.15 0.39 0.20 -0.04 2.97 3.38 2dcaA1 CYS 29 HB3 0.24 0.06 0.15 -0.04 2.97 3.38 2dcaA1 TRP 30 H 0.22 0.15 -0.26 -0.55 7.97 7.54 2dcaA1 TRP 30 HA 0.00 0.07 0.32 -0.75 4.62 4.25 2dcaA1 TRP 30 HB2 0.00 0.01 -0.30 -0.04 3.23 2.89 2dcaA1 TRP 30 HB3 -0.02 0.04 -0.04 -0.04 3.23 3.17 2dcaA1 TRP 30 HD1 -0.03 0.02 0.04 -0.04 7.22 7.20 2dcaA1 TRP 30 HE1 -0.05 0.59 -0.05 -0.04 10.20 10.65 2dcaA1 TRP 30 HE3 -0.02 -0.04 -0.45 -0.04 7.59 7.03 2dcaA1 TRP 30 HZ2 -0.08 0.01 -0.03 -0.04 7.44 7.30 2dcaA1 TRP 30 HZ3 -0.10 0.01 -0.16 -0.04 7.13 6.84 2dcaA1 TRP 30 HH2 -0.15 0.19 -0.12 -0.04 7.19 7.06 2dcaA1 ALA 31 H -1.36 0.21 -0.38 -0.55 8.40 6.32 2dcaA1 ALA 31 HA -0.61 0.09 0.43 -0.75 4.34 3.49 2dcaA1 ALA 31 HB3 -1.41 0.05 -0.00 -0.04 1.41 0.01 2dcaA1 PHE 32 H -0.11 0.38 -0.08 -0.55 8.34 7.99 2dcaA1 PHE 32 HA -0.31 0.04 0.44 -0.75 4.62 4.03 2dcaA1 PHE 32 HB2 -0.23 0.03 0.13 -0.04 3.15 3.03 2dcaA1 PHE 32 HB3 -0.22 0.02 -0.09 -0.04 3.06 2.73 2dcaA1 PHE 32 HD2 -0.30 0.12 -0.06 -0.04 7.28 7.00 2dcaA1 PHE 32 HE2 -0.44 -0.01 -0.09 -0.04 7.38 6.80 2dcaA1 PHE 32 HZ -1.96 0.05 -0.07 -0.04 7.32 5.29 2dcaA1 GLY 33 H -0.03 0.68 -0.09 -0.55 8.43 8.44 2dcaA1 GLY 33 HA2 -0.03 0.02 0.19 -0.51 4.01 3.68 2dcaA1 GLY 33 HA3 0.00 0.09 0.11 -0.51 4.01 3.70 2dcaA1 ALA 34 H -0.11 0.21 -0.59 -0.55 8.40 7.37 2dcaA1 ALA 34 HA -0.16 0.06 0.37 -0.75 4.34 3.86 2dcaA1 ALA 34 HB3 -0.39 0.03 0.02 -0.04 1.41 1.03 2dcaA1 VAL 35 H -0.43 0.60 0.01 -0.55 8.24 7.88 2dcaA1 VAL 35 HA -0.59 0.04 0.28 -0.75 4.13 3.10 2dcaA1 VAL 35 HB -0.41 0.05 -0.21 -0.04 2.12 1.52 2dcaA1 VAL 35 HG13 -0.42 0.04 -0.12 -0.04 0.97 0.43 2dcaA1 VAL 35 HG23 -0.55 0.01 -0.05 -0.04 0.95 0.32 2dcaA1 GLU 36 H -0.26 0.53 -0.39 -0.55 8.60 7.93 2dcaA1 GLU 36 HA -0.18 0.02 0.43 -0.75 4.29 3.80 2dcaA1 GLU 36 HB2 -0.09 0.08 0.06 -0.04 2.09 2.10 2dcaA1 GLU 36 HB3 -0.07 0.04 -0.05 -0.04 1.99 1.87 2dcaA1 GLU 36 HG2 -0.08 -0.05 -0.05 -0.04 2.34 2.12 2dcaA1 GLU 36 HG3 -0.16 0.01 0.02 -0.04 2.34 2.18 2dcaA1 ALA 37 H -0.12 0.46 -0.12 -0.55 8.40 8.08 2dcaA1 ALA 37 HA -0.01 0.01 0.35 -0.75 4.34 3.94 2dcaA1 ALA 37 HB3 0.24 0.08 -0.06 -0.04 1.41 1.63 2dcaA1 ILE 38 H -0.55 0.58 -0.24 -0.55 8.25 7.49 2dcaA1 ILE 38 HA -0.63 0.07 0.39 -0.75 4.18 3.26 2dcaA1 ILE 38 HB -0.89 -0.00 0.04 -0.04 1.89 1.01 2dcaA1 ILE 38 HG12 -2.26 -0.02 -0.09 -0.04 1.49 -0.92 2dcaA1 ILE 38 HG13 -1.93 0.12 -0.01 -0.04 1.21 -0.65 2dcaA1 ILE 38 HG23 -1.62 -0.01 -0.18 -0.04 0.93 -0.92 2dcaA1 ILE 38 HD13 -1.46 -0.06 -0.28 -0.04 0.88 -0.97 2dcaA1 SER 39 H -0.34 0.54 -0.22 -0.55 8.46 7.90 2dcaA1 SER 39 HA -0.23 0.02 0.44 -0.75 4.49 3.98 2dcaA1 SER 39 HB2 -0.17 0.17 0.23 -0.04 3.95 4.15 2dcaA1 SER 39 HB3 -0.15 -0.04 0.16 -0.04 3.93 3.87 2dcaA1 ASP 40 H -0.14 0.48 -0.23 -0.55 8.40 7.96 2dcaA1 ASP 40 HA -0.10 -0.09 0.38 -0.75 4.63 4.07 2dcaA1 ASP 40 HB2 -0.06 0.23 0.20 -0.04 2.71 3.03 2dcaA1 ASP 40 HB3 -0.11 -0.05 0.06 -0.04 2.70 2.56 2dcaA1 ARG 41 H -0.08 0.62 -0.04 -0.55 8.46 8.41 2dcaA1 ARG 41 HA -0.02 0.03 0.56 -0.75 4.34 4.15 2dcaA1 ARG 41 HB2 0.05 -0.01 0.18 -0.04 1.90 2.08 2dcaA1 ARG 41 HB3 0.24 -0.04 0.13 -0.04 1.80 2.10 2dcaA1 ARG 41 HG2 0.09 0.18 0.17 -0.04 1.67 2.07 2dcaA1 ARG 41 HG3 0.07 0.10 0.13 -0.04 1.67 1.93 2dcaA1 ARG 41 HD2 0.40 -0.16 0.02 -0.04 3.22 3.44 2dcaA1 ARG 41 HD3 0.24 0.09 0.15 -0.04 3.22 3.66 2dcaA1 ILE 42 H -0.05 0.59 -0.16 -0.55 8.25 8.08 2dcaA1 ILE 42 HA 0.16 0.05 0.38 -0.75 4.18 4.02 2dcaA1 ILE 42 HB -0.07 0.06 0.15 -0.04 1.89 1.99 2dcaA1 ILE 42 HG12 0.28 -0.02 -0.02 -0.04 1.49 1.69 2dcaA1 ILE 42 HG13 0.05 0.08 0.00 -0.04 1.21 1.30 2dcaA1 ILE 42 HG23 0.04 0.02 -0.17 -0.04 0.93 0.77 2dcaA1 ILE 42 HD13 -0.12 -0.05 -0.14 -0.04 0.88 0.53 2dcaA1 CYS 43 H -0.06 0.29 -0.23 -0.55 8.50 7.95 2dcaA1 CYS 43 HA -0.02 0.35 0.39 -0.75 4.58 4.55 2dcaA1 CYS 43 HB2 -0.05 -0.10 0.17 -0.04 2.97 2.95 2dcaA1 CYS 43 HB3 -0.10 0.09 0.20 -0.04 2.97 3.12 2dcaA1 ILE 44 H -0.20 0.54 -0.00 -0.55 8.25 8.04 2dcaA1 ILE 44 HA -0.38 -0.08 0.36 -0.75 4.18 3.32 2dcaA1 ILE 44 HB -0.48 0.09 0.17 -0.04 1.89 1.63 2dcaA1 ILE 44 HG12 -0.48 0.46 0.02 -0.04 1.49 1.45 2dcaA1 ILE 44 HG13 -1.17 -0.05 -0.04 -0.04 1.21 -0.09 2dcaA1 ILE 44 HG23 -0.97 -0.03 -0.13 -0.04 0.93 -0.23 2dcaA1 ILE 44 HD13 -1.27 -0.06 0.01 -0.04 0.88 -0.48 2dcaA1 HIS 45 H 0.02 0.74 -0.16 -0.55 8.41 8.46 2dcaA1 HIS 45 HA 0.03 0.03 0.88 -0.75 4.63 4.82 2dcaA1 HIS 45 HB2 0.08 0.11 0.22 -0.04 3.26 3.63 2dcaA1 HIS 45 HB3 0.06 -0.06 0.15 -0.04 3.20 3.32 2dcaA1 HIS 45 HD2 0.00 0.18 0.21 -0.04 6.97 7.31 2dcaA1 HIS 45 HE1 0.09 0.00 0.06 -0.04 7.75 7.86 2dcaA1 SER 46 H 0.03 -0.03 -0.27 -0.55 8.46 7.64 2dcaA1 SER 46 HA 0.07 -0.11 0.22 -0.75 4.49 3.92 2dcaA1 SER 46 HB2 0.08 -0.21 0.19 -0.04 3.95 3.96 2dcaA1 SER 46 HB3 0.10 0.31 0.09 -0.04 3.93 4.39 2dcaA1 ASN 47 H 0.03 -0.05 0.01 -0.55 8.53 7.98 2dcaA1 ASN 47 HA 0.03 0.29 1.86 -0.75 4.76 6.19 2dcaA1 ASN 47 HB2 0.00 0.49 0.15 -0.04 2.88 3.48 2dcaA1 ASN 47 HB3 0.04 -0.09 0.18 -0.04 2.79 2.88 2dcaA1 ASN 47 HD21 0.05 -0.09 0.04 -0.04 7.03 6.98 2dcaA1 ASN 47 HD22 0.07 -0.04 0.07 -0.04 7.74 7.80 2dcaA1 VAL 50 HA 0.03 -0.18 0.26 -0.75 4.13 3.48 2dcaA1 VAL 50 HB 0.06 -0.08 -0.06 -0.04 2.12 1.99 2dcaA1 VAL 50 HG13 0.05 0.01 0.12 -0.04 0.97 1.11 2dcaA1 VAL 50 HG23 0.07 0.01 -0.09 -0.04 0.95 0.90 2dcaA1 ASN 51 H 0.01 0.07 0.11 -0.55 8.53 8.18 2dcaA1 ASN 51 HA -0.02 0.22 0.91 -0.75 4.76 5.11 2dcaA1 ASN 51 HB2 0.00 0.08 0.07 -0.04 2.88 2.99 2dcaA1 ASN 51 HB3 0.00 -0.07 0.11 -0.04 2.79 2.79 2dcaA1 ASN 51 HD21 -0.01 -0.08 -0.12 -0.04 7.03 6.78 2dcaA1 ASN 51 HD22 -0.00 -0.03 -0.12 -0.04 7.74 7.55 2dcaA1 VAL 52 H -0.08 0.33 0.11 -0.55 8.24 8.06 2dcaA1 VAL 52 HA -0.07 0.08 0.78 -0.75 4.13 4.18 2dcaA1 VAL 52 HB -0.15 0.09 -0.22 -0.04 2.12 1.80 2dcaA1 VAL 52 HG13 -0.27 0.03 -0.09 -0.04 0.97 0.60 2dcaA1 VAL 52 HG23 -0.37 -0.03 -0.35 -0.04 0.95 0.15 2dcaA1 GLU 53 H -0.08 0.13 0.00 -0.55 8.60 8.10 2dcaA1 GLU 53 HA -0.12 0.14 0.62 -0.75 4.29 4.17 2dcaA1 GLU 53 HB2 -0.08 -0.14 -0.02 -0.04 2.09 1.81 2dcaA1 GLU 53 HB3 -0.10 0.16 -0.12 -0.04 1.99 1.89 2dcaA1 GLU 53 HG2 -0.05 0.01 -0.11 -0.04 2.34 2.15 2dcaA1 GLU 53 HG3 -0.04 -0.06 -0.06 -0.04 2.34 2.14 2dcaA1 VAL 54 H -0.22 0.26 0.08 -0.55 8.24 7.81 2dcaA1 VAL 54 HA -0.22 0.09 0.38 -0.75 4.13 3.63 2dcaA1 VAL 54 HB -0.35 0.05 0.08 -0.04 2.12 1.86 2dcaA1 VAL 54 HG13 -0.32 0.02 -0.16 -0.04 0.97 0.46 2dcaA1 VAL 54 HG23 -0.34 0.03 -0.11 -0.04 0.95 0.49 2dcaA1 SER 55 H -0.16 0.66 0.24 -0.55 8.46 8.66 2dcaA1 SER 55 HA -0.17 0.21 0.44 -0.75 4.49 4.22 2dcaA1 SER 55 HB2 -0.10 0.12 -0.61 -0.04 3.95 3.32 2dcaA1 SER 55 HB3 -0.08 0.05 0.02 -0.04 3.93 3.88 2dcaA1 ALA 56 H -0.31 0.30 0.18 -0.55 8.40 8.02 2dcaA1 ALA 56 HA -0.54 0.10 0.39 -0.75 4.34 3.54 2dcaA1 ALA 56 HB3 -1.15 0.01 0.02 -0.04 1.41 0.25 2dcaA1 GLU 57 H -0.05 0.18 -0.19 -0.55 8.60 8.00 2dcaA1 GLU 57 HA 0.08 0.02 0.32 -0.75 4.29 3.96 2dcaA1 GLU 57 HB2 0.11 -0.05 -0.12 -0.04 2.09 1.99 2dcaA1 GLU 57 HB3 0.01 0.15 -0.07 -0.04 1.99 2.04 2dcaA1 GLU 57 HG2 -0.01 0.13 -0.13 -0.04 2.34 2.29 2dcaA1 GLU 57 HG3 0.00 -0.01 -0.19 -0.04 2.34 2.11 2dcaA1 ASP 58 H -0.04 0.15 -0.33 -0.55 8.40 7.64 2dcaA1 ASP 58 HA 0.08 0.07 0.34 -0.75 4.63 4.36 2dcaA1 ASP 58 HB2 0.04 0.00 0.06 -0.04 2.71 2.78 2dcaA1 ASP 58 HB3 0.03 0.12 0.04 -0.04 2.70 2.85 2dcaA1 MET 59 H -0.11 0.34 -0.30 -0.55 8.47 7.85 2dcaA1 MET 59 HA -0.14 0.08 0.33 -0.75 4.52 4.04 2dcaA1 MET 59 HB2 -0.18 0.07 0.04 -0.04 2.15 2.04 2dcaA1 MET 59 HB3 -0.34 0.05 0.12 -0.04 2.03 1.82 2dcaA1 MET 59 HG2 -0.36 -0.01 -0.01 -0.04 2.63 2.22 2dcaA1 MET 59 HG3 -0.34 -0.05 -0.34 -0.04 2.56 1.80 2dcaA1 MET 59 HE3 -0.14 0.02 -0.12 -0.04 2.10 1.82 2dcaA1 LEU 60 H -0.22 0.66 -0.08 -0.55 8.37 8.19 2dcaA1 LEU 60 HA -0.17 -0.06 0.32 -0.75 4.35 3.68 2dcaA1 LEU 60 HB2 -0.18 0.15 0.10 -0.04 1.64 1.67 2dcaA1 LEU 60 HB3 -0.01 0.07 0.04 -0.04 1.64 1.69 2dcaA1 LEU 60 HG -0.08 -0.07 -0.07 -0.04 1.64 1.38 2dcaA1 LEU 60 HD13 0.14 0.01 -0.10 -0.04 0.93 0.94 2dcaA1 LEU 60 HD23 0.17 -0.00 -0.20 -0.04 0.89 0.82 2dcaA1 THR 61 H -0.02 0.56 -0.22 -0.55 8.28 8.05 2dcaA1 THR 61 HA 0.03 0.12 0.66 -0.75 4.39 4.44 2dcaA1 THR 61 HB -0.00 -0.05 -0.57 -0.04 4.32 3.67 2dcaA1 THR 61 HG23 -0.01 -0.00 -0.13 -0.04 1.22 1.04 2dcaA1 CYS 62 H -0.05 0.54 -0.07 -0.55 8.50 8.37 2dcaA1 CYS 62 HA 0.01 0.18 0.95 -0.75 4.58 4.96 2dcaA1 CYS 62 HB2 0.16 0.24 0.06 -0.04 2.97 3.39 2dcaA1 CYS 62 HB3 0.25 -0.02 0.03 -0.04 2.97 3.18 2dcaA1 CYS 63 H -0.34 0.36 -0.11 -0.55 8.50 7.87 2dcaA1 CYS 63 HA -1.03 0.09 0.42 -0.75 4.58 3.30 2dcaA1 CYS 63 HB2 -0.80 0.05 0.09 -0.04 2.97 2.26 2dcaA1 CYS 63 HB3 -0.11 0.02 0.05 -0.04 2.97 2.89 2dcaA1 GLY 64 H -0.06 0.14 -0.23 -0.55 8.43 7.73 2dcaA1 GLY 64 HA2 -0.02 0.08 0.22 -0.51 4.01 3.77 2dcaA1 GLY 64 HA3 -0.00 0.15 0.54 -0.51 4.01 4.18 2dcaA1 GLY 65 H -0.00 0.17 0.16 -0.55 8.43 8.21 2dcaA1 GLY 65 HA2 -0.04 0.30 0.44 -0.51 4.01 4.20 2dcaA1 GLY 65 HA3 0.01 0.04 0.36 -0.51 4.01 3.90 2dcaA1 GLU 66 H 0.03 0.19 -0.37 -0.55 8.60 7.90 2dcaA1 GLU 66 HA 0.07 0.03 0.35 -0.75 4.29 3.99 2dcaA1 GLU 66 HB2 0.09 0.00 0.06 -0.04 2.09 2.20 2dcaA1 GLU 66 HB3 0.10 0.09 -0.09 -0.04 1.99 2.05 2dcaA1 GLU 66 HG2 0.08 -0.04 0.05 -0.04 2.34 2.40 2dcaA1 GLU 66 HG3 0.12 0.03 -0.01 -0.04 2.34 2.43 2dcaA1 CYS 67 H -0.10 0.51 -0.47 -0.55 8.50 7.89 2dcaA1 CYS 67 HA -0.06 0.12 0.82 -0.75 4.58 4.71 2dcaA1 CYS 67 HB2 -0.38 0.12 -0.12 -0.04 2.97 2.55 2dcaA1 CYS 67 HB3 -1.07 -0.13 -0.01 -0.04 2.97 1.72 2dcaA1 GLY 68 H -0.19 0.40 -0.20 -0.55 8.43 7.90 2dcaA1 GLY 68 HA2 -0.59 0.04 0.26 -0.51 4.01 3.21 2dcaA1 GLY 68 HA3 -1.18 0.08 1.11 -0.51 4.01 3.51 2dcaA1 ASP 69 H -0.52 0.79 0.20 -0.55 8.40 8.33 2dcaA1 ASP 69 HA -0.13 0.17 0.87 -0.75 4.63 4.80 2dcaA1 ASP 69 HB2 -0.13 -0.01 -0.20 -0.04 2.71 2.33 2dcaA1 ASP 69 HB3 -0.12 0.05 0.03 -0.04 2.70 2.62 2dcaA1 GLY 70 H -0.05 0.16 -0.16 -0.55 8.43 7.83 2dcaA1 GLY 70 HA2 0.46 0.16 0.30 -0.51 4.01 4.41 2dcaA1 GLY 70 HA3 0.14 0.02 0.36 -0.51 4.01 4.02 2dcaA1 CYS 71 H 0.10 0.15 0.18 -0.55 8.50 8.38 2dcaA1 CYS 71 HA 0.16 -0.00 0.21 -0.75 4.58 4.19 2dcaA1 CYS 71 HB2 0.04 0.03 0.07 -0.04 2.97 3.07 2dcaA1 CYS 71 HB3 0.04 -0.01 0.18 -0.04 2.97 3.14 2dcaA1 ASN 72 H 0.07 0.55 -0.38 -0.55 8.53 8.22 2dcaA1 ASN 72 HA 0.02 0.10 0.78 -0.75 4.76 4.91 2dcaA1 ASN 72 HB2 -0.02 0.32 0.20 -0.04 2.88 3.34 2dcaA1 ASN 72 HB3 -0.04 -0.07 0.15 -0.04 2.79 2.80 2dcaA1 ASN 72 HD21 -0.01 -0.03 0.04 -0.04 7.03 6.98 2dcaA1 ASN 72 HD22 -0.02 -0.01 0.07 -0.04 7.74 7.73 2dcaA1 GLY 73 H 0.17 0.39 -0.38 -0.55 8.43 8.07 2dcaA1 GLY 73 HA2 0.18 0.02 0.39 -0.51 4.01 4.09 2dcaA1 GLY 73 HA3 -0.05 0.16 0.86 -0.51 4.01 4.47 2dcaA1 GLY 74 H -0.28 0.15 0.20 -0.55 8.43 7.96 2dcaA1 GLY 74 HA2 -1.33 0.06 0.81 -0.51 4.01 3.04 2dcaA1 GLY 74 HA3 -2.33 0.08 0.35 -0.51 4.01 1.59 2dcaA1 PHE 75 H -0.86 0.77 0.20 -0.55 8.34 7.90 2dcaA1 PHE 75 HA -0.06 0.21 0.90 -0.75 4.62 4.92 2dcaA1 PHE 75 HB2 -0.10 -0.01 0.16 -0.04 3.15 3.16 2dcaA1 PHE 75 HB3 -0.05 -0.02 0.03 -0.04 3.06 2.98 2dcaA1 PHE 75 HD2 -0.12 0.09 -0.22 -0.04 7.28 6.99 2dcaA1 PHE 75 HE2 -0.10 0.06 -0.11 -0.04 7.38 7.19 2dcaA1 PHE 75 HZ -0.09 0.01 -0.08 -0.04 7.32 7.11 2dcaA1 PRO 76 HA 0.38 0.11 0.39 -0.51 4.44 4.81 2dcaA1 PRO 76 HB2 0.15 0.03 0.05 -0.04 2.28 2.47 2dcaA1 PRO 76 HB3 0.24 0.09 0.02 -0.04 2.02 2.33 2dcaA1 PRO 76 HG2 0.13 0.08 0.01 -0.04 2.03 2.21 2dcaA1 PRO 76 HG3 0.23 -0.01 0.05 -0.04 2.03 2.26 2dcaA1 PRO 76 HD2 0.16 0.10 0.20 -0.04 3.68 4.11 2dcaA1 PRO 76 HD3 0.16 0.33 0.20 -0.04 3.65 4.29 2dcaA1 SER 77 H 0.16 0.16 -0.15 -0.55 8.46 8.07 2dcaA1 SER 77 HA 0.17 0.09 0.33 -0.75 4.49 4.33 2dcaA1 SER 77 HB2 0.06 0.05 -0.04 -0.04 3.95 3.98 2dcaA1 SER 77 HB3 0.04 0.04 0.00 -0.04 3.93 3.97 2dcaA1 GLY 78 H 0.22 0.17 -0.43 -0.55 8.43 7.84 2dcaA1 GLY 78 HA2 0.17 0.05 0.40 -0.51 4.01 4.12 2dcaA1 GLY 78 HA3 0.17 0.18 0.32 -0.51 4.01 4.17 2dcaA1 ALA 79 H 0.32 0.38 -0.17 -0.55 8.40 8.38 2dcaA1 ALA 79 HA 0.31 0.02 0.37 -0.75 4.34 4.28 2dcaA1 ALA 79 HB3 0.34 0.03 0.02 -0.04 1.41 1.76 2dcaA1 TRP 80 H 0.59 0.38 -0.14 -0.55 7.97 8.26 2dcaA1 TRP 80 HA 0.25 0.06 0.37 -0.75 4.62 4.55 2dcaA1 TRP 80 HB2 0.09 0.06 0.05 -0.04 3.23 3.39 2dcaA1 TRP 80 HB3 0.17 0.03 -0.01 -0.04 3.23 3.38 2dcaA1 TRP 80 HD1 0.07 0.31 -0.03 -0.04 7.22 7.52 2dcaA1 TRP 80 HE1 -0.03 -0.05 -0.10 -0.04 10.20 9.98 2dcaA1 TRP 80 HE3 0.26 0.03 -0.25 -0.04 7.59 7.59 2dcaA1 TRP 80 HZ2 -0.12 0.00 -0.01 -0.04 7.44 7.28 2dcaA1 TRP 80 HZ3 -0.06 0.21 -0.05 -0.04 7.13 7.19 2dcaA1 TRP 80 HH2 -0.16 0.17 -0.11 -0.04 7.19 7.05 2dcaA1 ASN 81 H 0.34 0.35 -0.46 -0.55 8.53 8.21 2dcaA1 ASN 81 HA 0.21 0.03 0.39 -0.75 4.76 4.63 2dcaA1 ASN 81 HB2 0.21 0.20 0.16 -0.04 2.88 3.42 2dcaA1 ASN 81 HB3 0.17 -0.05 -0.06 -0.04 2.79 2.80 2dcaA1 ASN 81 HD21 0.09 -0.05 -0.06 -0.04 7.03 6.96 2dcaA1 ASN 81 HD22 0.11 -0.01 -0.03 -0.04 7.74 7.78 2dcaA1 PHE 82 H 0.37 0.47 -0.16 -0.55 8.34 8.47 2dcaA1 PHE 82 HA 0.11 -0.01 0.40 -0.75 4.62 4.37 2dcaA1 PHE 82 HB2 0.13 0.01 0.10 -0.04 3.15 3.35 2dcaA1 PHE 82 HB3 0.13 0.16 0.10 -0.04 3.06 3.41 2dcaA1 PHE 82 HD2 0.07 -0.01 -0.09 -0.04 7.28 7.20 2dcaA1 PHE 82 HE2 0.05 0.03 -0.14 -0.04 7.38 7.29 2dcaA1 PHE 82 HZ 0.08 -0.01 -0.20 -0.04 7.32 7.15 2dcaA1 TRP 83 H 0.39 0.39 -0.34 -0.55 7.97 7.86 2dcaA1 TRP 83 HA -0.17 0.02 0.26 -0.75 4.62 3.98 2dcaA1 TRP 83 HB2 -0.14 -0.02 0.00 -0.04 3.23 3.03 2dcaA1 TRP 83 HB3 -0.01 0.24 0.08 -0.04 3.23 3.49 2dcaA1 TRP 83 HD1 -0.17 0.02 0.07 -0.04 7.22 7.10 2dcaA1 TRP 83 HE1 -0.04 0.04 -0.41 -0.04 10.20 9.75 2dcaA1 TRP 83 HE3 0.17 0.05 -0.08 -0.04 7.59 7.69 2dcaA1 TRP 83 HZ2 0.01 0.09 -0.16 -0.04 7.44 7.34 2dcaA1 TRP 83 HZ3 0.34 -0.06 -0.43 -0.04 7.13 6.93 2dcaA1 TRP 83 HH2 0.09 0.08 -0.36 -0.04 7.19 6.96 2dcaA1 THR 84 H 0.14 0.34 -0.33 -0.55 8.28 7.87 2dcaA1 THR 84 HA -0.26 0.14 0.63 -0.75 4.39 4.15 2dcaA1 THR 84 HB -0.06 0.02 -0.10 -0.04 4.32 4.13 2dcaA1 THR 84 HG23 -0.03 -0.02 -0.31 -0.04 1.22 0.81 2dcaA1 LYS 85 H 0.01 0.40 -0.11 -0.55 8.42 8.16 2dcaA1 LYS 85 HA 0.03 0.10 0.69 -0.75 4.32 4.39 2dcaA1 LYS 85 HB2 0.04 0.12 0.12 -0.04 1.87 2.11 2dcaA1 LYS 85 HB3 -0.00 -0.02 -0.04 -0.04 1.79 1.68 2dcaA1 LYS 85 HG2 0.06 -0.07 -0.03 -0.04 1.46 1.38 2dcaA1 LYS 85 HG3 0.03 -0.02 0.02 -0.04 1.46 1.45 2dcaA1 LYS 85 HD2 0.04 -0.06 -0.05 -0.04 1.69 1.57 2dcaA1 LYS 85 HD3 0.03 0.04 -0.21 -0.04 1.68 1.50 2dcaA1 LYS 85 HE2 0.09 0.45 -0.00 -0.04 2.99 3.48 2dcaA1 LYS 85 HE3 0.08 -0.09 -0.06 -0.04 2.99 2.88 2dcaA1 LYS 86 H -0.39 0.61 0.21 -0.55 8.42 8.30 2dcaA1 LYS 86 HA -0.04 0.13 0.89 -0.75 4.32 4.54 2dcaA1 LYS 86 HB2 -1.61 0.08 0.03 -0.04 1.87 0.33 2dcaA1 LYS 86 HB3 -0.37 -0.06 0.04 -0.04 1.79 1.36 2dcaA1 LYS 86 HG2 -0.19 -0.09 -0.11 -0.04 1.46 1.03 2dcaA1 LYS 86 HG3 -0.02 0.00 -0.02 -0.04 1.46 1.37 2dcaA1 LYS 86 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 2dcaA1 LYS 86 HD3 -0.00 0.12 -0.09 -0.04 1.68 1.67 2dcaA1 LYS 86 HE2 0.06 -0.02 -0.07 -0.04 2.99 2.92 2dcaA1 LYS 86 HE3 0.13 -0.00 -0.02 -0.04 2.99 3.05 2dcaA1 GLY 87 H -0.41 0.21 -0.02 -0.55 8.43 7.66 2dcaA1 GLY 87 HA2 -0.47 0.29 0.47 -0.51 4.01 3.79 2dcaA1 GLY 87 HA3 -1.47 0.00 0.28 -0.51 4.01 2.31 2dcaA1 LEU 88 H -0.07 0.58 0.32 -0.55 8.37 8.65 2dcaA1 LEU 88 HA -0.04 0.11 0.80 -0.75 4.35 4.46 2dcaA1 LEU 88 HB2 -0.03 0.04 0.06 -0.04 1.64 1.67 2dcaA1 LEU 88 HB3 -0.08 0.01 0.01 -0.04 1.64 1.54 2dcaA1 LEU 88 HG 0.14 0.02 -0.55 -0.04 1.64 1.21 2dcaA1 LEU 88 HD13 -0.32 -0.00 -0.13 -0.04 0.93 0.43 2dcaA1 LEU 88 HD23 0.16 0.01 -0.12 -0.04 0.89 0.90 2dcaA1 VAL 89 H -0.08 0.05 0.09 -0.55 8.24 7.74 2dcaA1 VAL 89 HA 0.01 0.50 0.59 -0.75 4.13 4.48 2dcaA1 VAL 89 HB -0.08 -0.08 0.11 -0.04 2.12 2.02 2dcaA1 VAL 89 HG13 -0.55 -0.01 -0.20 -0.04 0.97 0.18 2dcaA1 VAL 89 HG23 0.00 0.01 -0.08 -0.04 0.95 0.84 2dcaA1 SER 90 H -0.01 0.15 0.19 -0.55 8.46 8.24 2dcaA1 SER 90 HA -0.13 0.23 0.63 -0.75 4.49 4.47 2dcaA1 SER 90 HB2 -0.08 -0.01 0.09 -0.04 3.95 3.91 2dcaA1 SER 90 HB3 -0.00 0.14 0.08 -0.04 3.93 4.10 2dcaA1 GLY 91 H -0.12 0.75 0.07 -0.55 8.43 8.58 2dcaA1 GLY 91 HA2 -0.13 0.10 0.18 -0.51 4.01 3.64 2dcaA1 GLY 91 HA3 -0.10 0.18 0.11 -0.51 4.01 3.69 2dcaA1 GLY 92 H -0.07 0.65 0.12 -0.55 8.43 8.58 2dcaA1 GLY 92 HA2 -0.05 0.17 0.61 -0.51 4.01 4.23 2dcaA1 GLY 92 HA3 -0.03 -0.03 0.38 -0.51 4.01 3.83 2dcaA1 LEU 93 H 0.02 0.12 0.14 -0.55 8.37 8.10 2dcaA1 LEU 93 HA 0.10 0.06 0.48 -0.75 4.35 4.24 2dcaA1 LEU 93 HB2 0.06 0.03 0.06 -0.04 1.64 1.75 2dcaA1 LEU 93 HB3 0.11 0.04 0.14 -0.04 1.64 1.89 2dcaA1 LEU 93 HG 0.03 -0.05 0.09 -0.04 1.64 1.66 2dcaA1 LEU 93 HD13 0.05 0.02 0.04 -0.04 0.93 1.00 2dcaA1 LEU 93 HD23 0.06 0.02 0.06 -0.04 0.89 0.98 2dcaA1 TYR 94 H 0.29 0.11 0.17 -0.55 8.29 8.30 2dcaA1 TYR 94 HA 0.04 0.35 0.46 -0.75 4.56 4.65 2dcaA1 TYR 94 HB2 0.14 0.10 -0.05 -0.04 3.06 3.22 2dcaA1 TYR 94 HB3 0.08 -0.06 0.11 -0.04 2.98 3.06 2dcaA1 TYR 94 HD2 -0.02 -0.01 -0.33 -0.04 7.15 6.75 2dcaA1 TYR 94 HE2 -0.03 0.07 -0.10 -0.04 6.85 6.74 2dcaA1 ASN 95 H -0.57 0.22 0.16 -0.55 8.53 7.80 2dcaA1 ASN 95 HA -0.49 0.01 0.31 -0.75 4.76 3.84 2dcaA1 ASN 95 HB2 -0.49 -0.04 -0.46 -0.04 2.88 1.85 2dcaA1 ASN 95 HB3 -0.07 0.06 0.12 -0.04 2.79 2.86 2dcaA1 ASN 95 HD21 -0.11 -0.00 -0.00 -0.04 7.03 6.88 2dcaA1 ASN 95 HD22 -0.47 -0.01 -0.06 -0.04 7.74 7.17 2dcaA1 SER 96 H -0.11 0.39 -0.37 -0.55 8.46 7.82 2dcaA1 SER 96 HA 0.05 0.18 0.56 -0.75 4.49 4.53 2dcaA1 SER 96 HB2 0.03 -0.01 0.05 -0.04 3.95 3.98 2dcaA1 SER 96 HB3 0.02 0.00 -0.07 -0.04 3.93 3.85 2dcaA1 HIS 97 H -0.24 0.05 -0.11 -0.55 8.41 7.56 2dcaA1 HIS 97 HA -0.04 0.04 0.21 -0.75 4.63 4.08 2dcaA1 HIS 97 HB2 -0.01 0.24 -0.06 -0.04 3.26 3.39 2dcaA1 HIS 97 HB3 -0.00 0.01 0.16 -0.04 3.20 3.33 2dcaA1 HIS 97 HD2 -0.02 0.04 -0.01 -0.04 6.97 6.94 2dcaA1 HIS 97 HE1 -0.07 0.00 -0.05 -0.04 7.75 7.60 2dcaA1 VAL 98 H -0.01 -0.07 -0.40 -0.55 8.24 7.21 2dcaA1 VAL 98 HA 0.04 0.22 0.74 -0.75 4.13 4.38 2dcaA1 VAL 98 HB -0.01 -0.19 0.08 -0.04 2.12 1.96 2dcaA1 VAL 98 HG13 -0.00 -0.00 -0.17 -0.04 0.97 0.75 2dcaA1 VAL 98 HG23 0.03 0.07 -0.10 -0.04 0.95 0.91 2dcaA1 GLY 99 H 0.00 0.19 0.07 -0.55 8.43 8.14 2dcaA1 GLY 99 HA2 -0.40 0.08 0.23 -0.51 4.01 3.41 2dcaA1 GLY 99 HA3 -0.23 -0.02 0.18 -0.51 4.01 3.43 2dcaA1 CYS 100 H -0.63 0.08 -0.05 -0.55 8.50 7.36 2dcaA1 CYS 100 HA -0.59 0.02 0.40 -0.75 4.58 3.65 2dcaA1 CYS 100 HB2 -0.23 0.02 0.06 -0.04 2.97 2.78 2dcaA1 CYS 100 HB3 -0.15 0.13 0.18 -0.04 2.97 3.08 2dcaA1 ARG 101 H -0.14 0.64 0.12 -0.55 8.46 8.53 2dcaA1 ARG 101 HA -0.05 0.25 0.99 -0.75 4.34 4.77 2dcaA1 ARG 101 HB2 0.01 -0.11 0.09 -0.04 1.90 1.84 2dcaA1 ARG 101 HB3 0.00 -0.01 0.01 -0.04 1.80 1.76 2dcaA1 ARG 101 HG2 0.04 0.19 -0.05 -0.04 1.67 1.81 2dcaA1 ARG 101 HG3 0.11 -0.13 -0.33 -0.04 1.67 1.28 2dcaA1 ARG 101 HD2 0.18 0.12 0.04 -0.04 3.22 3.52 2dcaA1 ARG 101 HD3 0.19 -0.16 -0.05 -0.04 3.22 3.16 2dcaA1 PRO 102 HA -0.03 0.08 0.32 -0.51 4.44 4.30 2dcaA1 PRO 102 HB2 -0.12 0.01 -0.10 -0.04 2.28 2.02 2dcaA1 PRO 102 HB3 -0.08 0.02 -0.02 -0.04 2.02 1.90 2dcaA1 PRO 102 HG2 -0.14 -0.04 -0.09 -0.04 2.03 1.72 2dcaA1 PRO 102 HG3 -0.10 0.25 -0.22 -0.04 2.03 1.93 2dcaA1 PRO 102 HD2 -0.09 0.08 0.05 -0.04 3.68 3.68 2dcaA1 PRO 102 HD3 -0.11 0.32 -0.47 -0.04 3.65 3.35 2dcaA1 TYR 103 H 0.15 0.55 0.06 -0.55 8.29 8.50 2dcaA1 TYR 103 HA 0.00 -0.03 0.39 -0.75 4.56 4.16 2dcaA1 TYR 103 HB2 0.05 0.07 0.13 -0.04 3.06 3.27 2dcaA1 TYR 103 HB3 0.14 -0.06 0.06 -0.04 2.98 3.07 2dcaA1 TYR 103 HD2 0.06 0.01 -0.02 -0.04 7.15 7.16 2dcaA1 TYR 103 HE2 0.05 0.06 -0.22 -0.04 6.85 6.70 2dcaA1 SER 104 H -0.33 0.10 0.14 -0.55 8.46 7.83 2dcaA1 SER 104 HA 0.06 0.18 0.76 -0.75 4.49 4.73 2dcaA1 SER 104 HB2 -0.04 -0.01 0.14 -0.04 3.95 4.00 2dcaA1 SER 104 HB3 -0.07 0.08 0.03 -0.04 3.93 3.93 2dcaA1 ILE 105 H -0.81 0.04 -0.17 -0.55 8.25 6.75 2dcaA1 ILE 105 HA -0.22 0.24 0.88 -0.75 4.18 4.32 2dcaA1 ILE 105 HB -0.51 -0.01 0.00 -0.04 1.89 1.34 2dcaA1 ILE 105 HG12 -0.19 0.10 -0.08 -0.04 1.49 1.27 2dcaA1 ILE 105 HG13 -0.47 -0.20 -0.20 -0.04 1.21 0.30 2dcaA1 ILE 105 HG23 -0.10 0.04 -0.13 -0.04 0.93 0.70 2dcaA1 ILE 105 HD13 -0.12 0.01 -0.08 -0.04 0.88 0.65 2dcaA1 PRO 106 HA -1.34 0.05 0.36 -0.51 4.44 3.00 2dcaA1 PRO 106 HB2 -0.29 0.02 -0.00 -0.04 2.28 1.97 2dcaA1 PRO 106 HB3 -0.48 0.05 0.08 -0.04 2.02 1.62 2dcaA1 PRO 106 HG2 -0.21 0.02 0.08 -0.04 2.03 1.89 2dcaA1 PRO 106 HG3 -0.53 0.04 0.05 -0.04 2.03 1.55 2dcaA1 PRO 106 HD2 -0.22 0.06 0.18 -0.04 3.68 3.65 2dcaA1 PRO 106 HD3 -0.21 0.29 0.32 -0.04 3.65 4.00 2dcaA1 PRO 107 HA 0.01 -0.01 0.47 -0.51 4.44 4.39 2dcaA1 PRO 107 HB2 0.03 0.02 0.01 -0.04 2.28 2.30 2dcaA1 PRO 107 HB3 0.06 -0.01 0.13 -0.04 2.02 2.15 2dcaA1 PRO 107 HG2 -0.02 0.03 0.03 -0.04 2.03 2.04 2dcaA1 PRO 107 HG3 0.07 0.05 0.05 -0.04 2.03 2.16 2dcaA1 PRO 107 HD2 -0.33 0.08 0.19 -0.04 3.68 3.58 2dcaA1 PRO 107 HD3 -0.08 0.10 0.17 -0.04 3.65 3.80 2dcaA1 CYS 108 H -0.01 0.14 0.13 -0.55 8.50 8.21 2dcaA1 CYS 108 HA -0.11 0.20 0.53 -0.75 4.58 4.45 2dcaA1 CYS 108 HB2 -0.25 0.07 -0.22 -0.04 2.97 2.52 2dcaA1 CYS 108 HB3 -0.18 0.12 -0.34 -0.04 2.97 2.52 2dcaA1 GLU 109 H -0.17 0.66 0.09 -0.55 8.60 8.64 2dcaA1 GLU 109 HA -0.01 0.08 0.56 -0.75 4.29 4.17 2dcaA1 GLU 109 HB2 -0.11 -0.09 0.08 -0.04 2.09 1.93 2dcaA1 GLU 109 HB3 -0.04 0.29 -0.09 -0.04 1.99 2.11 2dcaA1 GLU 109 HG2 -0.05 0.18 -0.39 -0.04 2.34 2.04 2dcaA1 GLU 109 HG3 -0.02 -0.03 -0.16 -0.04 2.34 2.08 2dcaA1 HIS 110 H 0.12 0.29 0.09 -0.55 8.41 8.37 2dcaA1 HIS 110 HA -0.55 0.06 0.76 -0.75 4.63 4.15 2dcaA1 HIS 110 HB2 -0.05 0.12 0.24 -0.04 3.26 3.53 2dcaA1 HIS 110 HB3 -0.98 -0.00 0.04 -0.04 3.20 2.22 2dcaA1 HIS 110 HD2 -0.03 0.23 -0.02 -0.04 6.97 7.10 2dcaA1 HIS 110 HE1 -0.25 0.27 -0.05 -0.04 7.75 7.68 2dcaA1 HIS 111 H -0.53 0.19 0.11 -0.55 8.41 7.64 2dcaA1 HIS 111 HA -0.02 -0.02 0.30 -0.75 4.63 4.13 2dcaA1 HIS 111 HB2 0.22 0.27 0.05 -0.04 3.26 3.76 2dcaA1 HIS 111 HB3 0.09 -0.03 0.16 -0.04 3.20 3.38 2dcaA1 HIS 111 HD2 -0.94 0.09 -0.26 -0.04 6.97 5.82 2dcaA1 HIS 111 HE1 -0.22 -0.01 -0.03 -0.04 7.75 7.45 2dcaA1 VAL 112 H 0.03 0.16 -0.40 -0.55 8.24 7.49 2dcaA1 VAL 112 HA 0.08 0.12 0.60 -0.75 4.13 4.18 2dcaA1 VAL 112 HB 0.08 0.04 0.09 -0.04 2.12 2.29 2dcaA1 VAL 112 HG13 0.21 0.07 -0.08 -0.04 0.97 1.13 2dcaA1 VAL 112 HG23 0.16 -0.03 -0.38 -0.04 0.95 0.67 2dcaA1 ASN 113 H 0.03 0.16 0.14 -0.55 8.53 8.32 2dcaA1 ASN 113 HA -0.00 0.15 0.77 -0.75 4.76 4.92 2dcaA1 ASN 113 HB2 0.01 -0.01 0.10 -0.04 2.88 2.94 2dcaA1 ASN 113 HB3 0.00 0.04 0.04 -0.04 2.79 2.82 2dcaA1 ASN 113 HD21 0.01 -0.00 -0.03 -0.04 7.03 6.97 2dcaA1 ASN 113 HD22 0.01 0.01 0.01 -0.04 7.74 7.72 2dcaA1 GLY 114 H -0.00 0.35 0.19 -0.55 8.43 8.42 2dcaA1 GLY 114 HA2 0.02 0.09 0.41 -0.51 4.01 4.02 2dcaA1 GLY 114 HA3 0.02 0.00 0.30 -0.51 4.01 3.82 2dcaA1 SER 115 H 0.02 0.11 0.12 -0.55 8.46 8.17 2dcaA1 SER 115 HA 0.00 0.12 0.51 -0.75 4.49 4.38 2dcaA1 SER 115 HB2 0.01 0.03 0.07 -0.04 3.95 4.01 2dcaA1 SER 115 HB3 0.01 -0.01 0.09 -0.04 3.93 3.97 2dcaA1 ARG 116 H 0.00 -0.07 -0.21 -0.55 8.46 7.63 2dcaA1 ARG 116 HA -0.01 0.16 0.55 -0.75 4.34 4.27 2dcaA1 ARG 116 HB2 -0.02 -0.10 -0.22 -0.04 1.90 1.52 2dcaA1 ARG 116 HB3 -0.04 0.21 -0.04 -0.04 1.80 1.89 2dcaA1 ARG 116 HG2 0.01 0.05 -0.10 -0.04 1.67 1.59 2dcaA1 ARG 116 HG3 0.02 -0.13 -0.09 -0.04 1.67 1.43 2dcaA1 ARG 116 HD2 0.00 0.12 -0.31 -0.04 3.22 3.00 2dcaA1 ARG 116 HD3 0.04 -0.03 -0.11 -0.04 3.22 3.07 2dcaA1 PRO 117 HA -0.06 0.11 0.47 -0.51 4.44 4.46 2dcaA1 PRO 117 HB2 -0.09 0.03 -0.02 -0.04 2.28 2.16 2dcaA1 PRO 117 HB3 -0.06 0.03 0.11 -0.04 2.02 2.05 2dcaA1 PRO 117 HG2 -0.06 0.03 0.07 -0.04 2.03 2.03 2dcaA1 PRO 117 HG3 -0.04 0.04 0.07 -0.04 2.03 2.06 2dcaA1 PRO 117 HD2 -0.07 0.20 0.20 -0.04 3.68 3.97 2dcaA1 PRO 117 HD3 -0.03 0.10 0.22 -0.04 3.65 3.89 2dcaA1 PRO 118 HA -0.16 0.03 0.63 -0.51 4.44 4.44 2dcaA1 PRO 118 HB2 -0.13 0.09 0.06 -0.04 2.28 2.27 2dcaA1 PRO 118 HB3 -0.09 0.01 0.15 -0.04 2.02 2.04 2dcaA1 PRO 118 HG2 -0.09 0.03 0.08 -0.04 2.03 2.01 2dcaA1 PRO 118 HG3 -0.07 0.01 0.09 -0.04 2.03 2.02 2dcaA1 PRO 118 HD2 -0.07 0.06 0.23 -0.04 3.68 3.86 2dcaA1 PRO 118 HD3 -0.06 0.16 0.20 -0.04 3.65 3.90 2dcaA1 CYS 119 H -0.33 0.46 0.23 -0.55 8.50 8.31 2dcaA1 CYS 119 HA -0.26 0.06 0.32 -0.75 4.58 3.94 2dcaA1 CYS 119 HB2 -0.53 -0.03 -0.02 -0.04 2.97 2.35 2dcaA1 CYS 119 HB3 -0.41 -0.01 -0.19 -0.04 2.97 2.32 2dcaA1 THR 120 H -0.17 0.21 0.06 -0.55 8.28 7.83 2dcaA1 THR 120 HA -0.13 0.13 0.87 -0.75 4.39 4.50 2dcaA1 THR 120 HB -0.08 -0.08 0.08 -0.04 4.32 4.20 2dcaA1 THR 120 HG23 -0.10 0.04 -0.11 -0.04 1.22 1.01 2dcaA1 GLY 121 H -0.12 0.17 0.02 -0.55 8.43 7.95 2dcaA1 GLY 121 HA2 -0.10 0.02 0.20 -0.51 4.01 3.63 2dcaA1 GLY 121 HA3 -0.07 0.01 0.27 -0.51 4.01 3.71 2dcaA1 GLU 122 H -0.06 -0.05 -0.57 -0.55 8.60 7.37 2dcaA1 GLU 122 HA -0.04 0.03 0.55 -0.75 4.29 4.08 2dcaA1 GLU 122 HB2 -0.05 -0.00 0.11 -0.04 2.09 2.11 2dcaA1 GLU 122 HB3 -0.03 -0.00 -0.00 -0.04 1.99 1.91 2dcaA1 GLU 122 HG2 -0.03 0.03 -0.03 -0.04 2.34 2.26 2dcaA1 GLU 122 HG3 -0.04 -0.09 -0.02 -0.04 2.34 2.14 2dcaA1 GLY 123 H -0.03 0.23 0.27 -0.55 8.43 8.36 2dcaA1 GLY 123 HA2 -0.04 0.01 0.74 -0.51 4.01 4.20 2dcaA1 GLY 123 HA3 -0.04 0.46 0.46 -0.51 4.01 4.38 2dcaA1 ASP 124 H -0.03 0.14 0.14 -0.55 8.40 8.10 2dcaA1 ASP 124 HA -0.01 0.11 0.78 -0.75 4.63 4.76 2dcaA1 ASP 124 HB2 -0.02 0.01 -0.00 -0.04 2.71 2.66 2dcaA1 ASP 124 HB3 -0.01 0.04 0.04 -0.04 2.70 2.73 2dcaA1 THR 125 H 0.01 0.09 0.17 -0.55 8.28 7.99 2dcaA1 THR 125 HA 0.02 0.09 0.49 -0.75 4.39 4.22 2dcaA1 THR 125 HB 0.02 0.01 0.13 -0.04 4.32 4.44 2dcaA1 THR 125 HG23 0.05 0.09 -0.07 -0.04 1.22 1.25 2dcaA1 PRO 126 HA -0.03 0.03 0.42 -0.51 4.44 4.35 2dcaA1 PRO 126 HB2 -0.04 0.07 -0.02 -0.04 2.28 2.24 2dcaA1 PRO 126 HB3 -0.06 0.00 0.09 -0.04 2.02 2.02 2dcaA1 PRO 126 HG2 -0.14 -0.07 0.01 -0.04 2.03 1.80 2dcaA1 PRO 126 HG3 -0.09 0.10 0.02 -0.04 2.03 2.03 2dcaA1 PRO 126 HD2 -0.01 0.04 0.11 -0.04 3.68 3.77 2dcaA1 PRO 126 HD3 -0.03 0.22 0.27 -0.04 3.65 4.07 2dcaA1 LYS 127 H -0.02 0.05 0.11 -0.55 8.42 8.00 2dcaA1 LYS 127 HA -0.01 0.11 0.41 -0.75 4.32 4.08 2dcaA1 LYS 127 HB2 -0.02 -0.03 0.01 -0.04 1.87 1.79 2dcaA1 LYS 127 HB3 -0.02 0.06 -0.12 -0.04 1.79 1.66 2dcaA1 LYS 127 HG2 -0.01 0.03 0.01 -0.04 1.46 1.45 2dcaA1 LYS 127 HG3 -0.02 -0.02 0.04 -0.04 1.46 1.42 2dcaA1 LYS 127 HD2 -0.02 0.02 -0.03 -0.04 1.69 1.62 2dcaA1 LYS 127 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 2dcaA1 LYS 127 HE2 -0.02 -0.00 -0.04 -0.04 2.99 2.89 2dcaA1 LYS 127 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.90 2dcaA1 CYS 128 H -0.01 0.15 0.08 -0.55 8.50 8.16 2dcaA1 CYS 128 HA -0.01 0.09 0.49 -0.75 4.58 4.39 2dcaA1 CYS 128 HB2 0.01 0.40 -0.25 -0.04 2.97 3.09 2dcaA1 CYS 128 HB3 0.00 -0.07 0.16 -0.04 2.97 3.02 2dcaA1 SER 129 H -0.05 0.31 0.00 -0.55 8.46 8.18 2dcaA1 SER 129 HA -0.09 0.12 0.82 -0.75 4.49 4.58 2dcaA1 SER 129 HB2 -0.05 -0.01 -0.11 -0.04 3.95 3.74 2dcaA1 SER 129 HB3 -0.06 0.06 0.08 -0.04 3.93 3.97 2dcaA1 LYS 130 H -0.22 0.18 -0.01 -0.55 8.42 7.82 2dcaA1 LYS 130 HA -1.53 0.20 0.64 -0.75 4.32 2.87 2dcaA1 LYS 130 HB2 -0.26 -0.02 0.15 -0.04 1.87 1.70 2dcaA1 LYS 130 HB3 -0.65 -0.02 0.12 -0.04 1.79 1.20 2dcaA1 LYS 130 HG2 -0.30 0.06 -0.17 -0.04 1.46 1.00 2dcaA1 LYS 130 HG3 -0.16 0.02 -0.13 -0.04 1.46 1.14 2dcaA1 LYS 130 HD2 -0.02 -0.03 -0.00 -0.04 1.69 1.60 2dcaA1 LYS 130 HD3 0.10 0.01 -0.03 -0.04 1.68 1.73 2dcaA1 LYS 130 HE2 0.10 0.01 -0.02 -0.04 2.99 3.03 2dcaA1 LYS 130 HE3 0.13 0.05 -0.06 -0.04 2.99 3.07 2dcaA1 THR 131 H -0.25 0.55 -0.38 -0.55 8.28 7.66 2dcaA1 THR 131 HA 0.02 0.01 0.73 -0.75 4.39 4.39 2dcaA1 THR 131 HB 0.01 0.05 0.05 -0.04 4.32 4.39 2dcaA1 THR 131 HG23 -0.06 -0.03 -0.26 -0.04 1.22 0.83 2dcaA1 CYS 132 H 0.12 0.04 0.13 -0.55 8.50 8.25 2dcaA1 CYS 132 HA 0.08 0.27 0.80 -0.75 4.58 4.98 2dcaA1 CYS 132 HB2 0.23 0.03 0.03 -0.04 2.97 3.22 2dcaA1 CYS 132 HB3 0.18 0.05 0.11 -0.04 2.97 3.27 2dcaA1 GLU 133 H 0.00 0.55 0.32 -0.55 8.60 8.93 2dcaA1 GLU 133 HA 0.02 0.01 0.42 -0.75 4.29 3.99 2dcaA1 GLU 133 HB2 0.04 -0.00 0.09 -0.04 2.09 2.17 2dcaA1 GLU 133 HB3 -0.02 -0.01 0.13 -0.04 1.99 2.05 2dcaA1 GLU 133 HG2 -0.05 0.17 0.12 -0.04 2.34 2.54 2dcaA1 GLU 133 HG3 0.12 -0.13 -0.22 -0.04 2.34 2.06 2dcaA1 PRO 134 HA 0.06 0.03 0.50 -0.51 4.44 4.52 2dcaA1 PRO 134 HB2 0.04 0.02 0.02 -0.04 2.28 2.32 2dcaA1 PRO 134 HB3 0.03 0.01 0.13 -0.04 2.02 2.15 2dcaA1 PRO 134 HG2 0.07 0.04 0.12 -0.04 2.03 2.21 2dcaA1 PRO 134 HG3 0.04 0.02 0.09 -0.04 2.03 2.13 2dcaA1 PRO 134 HD2 0.04 0.07 0.23 -0.04 3.68 3.98 2dcaA1 PRO 134 HD3 0.03 0.12 0.19 -0.04 3.65 3.95 2dcaA1 GLY 135 H 0.06 0.12 0.14 -0.55 8.43 8.20 2dcaA1 GLY 135 HA2 0.04 -0.05 0.33 -0.51 4.01 3.82 2dcaA1 GLY 135 HA3 0.06 0.16 0.63 -0.51 4.01 4.34 2dcaA1 TYR 136 H 0.18 0.40 -0.44 -0.55 8.29 7.88 2dcaA1 TYR 136 HA 0.02 0.09 0.61 -0.75 4.56 4.53 2dcaA1 TYR 136 HB2 0.03 0.05 -0.13 -0.04 3.06 2.98 2dcaA1 TYR 136 HB3 0.04 0.05 -0.06 -0.04 2.98 2.97 2dcaA1 TYR 136 HD2 0.03 0.01 -0.20 -0.04 7.15 6.95 2dcaA1 TYR 136 HE2 0.03 -0.02 -0.13 -0.04 6.85 6.68 2dcaA1 SER 137 H -0.86 0.26 0.21 -0.55 8.46 7.52 2dcaA1 SER 137 HA -0.18 0.11 0.69 -0.75 4.49 4.36 2dcaA1 SER 137 HB2 -0.22 0.01 0.00 -0.04 3.95 3.71 2dcaA1 SER 137 HB3 -0.13 -0.07 0.03 -0.04 3.93 3.73 2dcaA1 PRO 138 HA -0.07 0.04 0.30 -0.51 4.44 4.19 2dcaA1 PRO 138 HB2 -0.00 -0.16 0.12 -0.04 2.28 2.20 2dcaA1 PRO 138 HB3 -0.04 0.04 0.08 -0.04 2.02 2.06 2dcaA1 PRO 138 HG2 0.04 0.08 -0.33 -0.04 2.03 1.78 2dcaA1 PRO 138 HG3 -0.01 0.16 -0.11 -0.04 2.03 2.03 2dcaA1 PRO 138 HD2 -0.03 0.10 0.29 -0.04 3.68 4.00 2dcaA1 PRO 138 HD3 -0.10 0.09 0.12 -0.04 3.65 3.72 2dcaA1 SER 139 H 0.03 0.07 0.10 -0.55 8.46 8.12 2dcaA1 SER 139 HA 0.11 0.16 0.45 -0.75 4.49 4.45 2dcaA1 SER 139 HB2 0.09 -0.00 0.16 -0.04 3.95 4.16 2dcaA1 SER 139 HB3 0.05 0.08 0.14 -0.04 3.93 4.16 2dcaA1 TYR 140 H 0.23 0.15 0.12 -0.55 8.29 8.23 2dcaA1 TYR 140 HA 0.07 0.10 0.23 -0.75 4.56 4.21 2dcaA1 TYR 140 HB2 0.04 -0.08 -0.22 -0.04 3.06 2.77 2dcaA1 TYR 140 HB3 0.04 0.00 0.02 -0.04 2.98 3.01 2dcaA1 TYR 140 HD2 0.03 0.00 -0.23 -0.04 7.15 6.91 2dcaA1 TYR 140 HE2 0.03 0.03 -0.09 -0.04 6.85 6.78 2dcaA1 LYS 141 H 0.19 0.05 -0.13 -0.55 8.42 7.98 2dcaA1 LYS 141 HA -0.02 0.16 0.34 -0.75 4.32 4.05 2dcaA1 LYS 141 HB2 0.14 0.03 0.07 -0.04 1.87 2.06 2dcaA1 LYS 141 HB3 0.08 -0.11 0.05 -0.04 1.79 1.78 2dcaA1 LYS 141 HG2 0.05 0.05 -0.36 -0.04 1.46 1.16 2dcaA1 LYS 141 HG3 0.07 0.07 -0.01 -0.04 1.46 1.55 2dcaA1 LYS 141 HD2 0.06 0.00 -0.01 -0.04 1.69 1.70 2dcaA1 LYS 141 HD3 0.05 -0.06 -0.03 -0.04 1.68 1.60 2dcaA1 LYS 141 HE2 0.03 0.05 -0.04 -0.04 2.99 2.99 2dcaA1 LYS 141 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.93 2dcaA1 GLU 142 H 0.04 -0.04 -0.38 -0.55 8.60 7.67 2dcaA1 GLU 142 HA 0.00 0.14 0.45 -0.75 4.29 4.13 2dcaA1 GLU 142 HB2 0.02 -0.04 0.01 -0.04 2.09 2.04 2dcaA1 GLU 142 HB3 -0.00 0.05 0.09 -0.04 1.99 2.09 2dcaA1 GLU 142 HG2 0.01 0.08 -0.00 -0.04 2.34 2.39 2dcaA1 GLU 142 HG3 0.03 -0.12 0.01 -0.04 2.34 2.22 2dcaA1 ASP 143 H -0.03 0.33 -0.50 -0.55 8.40 7.65 2dcaA1 ASP 143 HA -0.01 0.15 0.64 -0.75 4.63 4.66 2dcaA1 ASP 143 HB2 0.18 0.10 -0.15 -0.04 2.71 2.79 2dcaA1 ASP 143 HB3 0.01 -0.01 -0.01 -0.04 2.70 2.65 2dcaA1 LYS 144 H -0.12 0.24 -0.47 -0.55 8.42 7.52 2dcaA1 LYS 144 HA -0.19 -0.02 0.11 -0.75 4.32 3.47 2dcaA1 LYS 144 HB2 -0.07 0.10 0.04 -0.04 1.87 1.91 2dcaA1 LYS 144 HB3 -0.64 0.01 -0.18 -0.04 1.79 0.94 2dcaA1 LYS 144 HG2 -0.40 0.04 -0.08 -0.04 1.46 0.98 2dcaA1 LYS 144 HG3 -0.20 -0.01 -0.03 -0.04 1.46 1.17 2dcaA1 LYS 144 HD2 -0.47 0.17 -0.39 -0.04 1.69 0.96 2dcaA1 LYS 144 HD3 -0.34 -0.23 -0.45 -0.04 1.68 0.62 2dcaA1 LYS 144 HE2 -0.72 -0.15 -0.18 -0.04 2.99 1.90 2dcaA1 LYS 144 HE3 -0.15 0.03 -0.11 -0.04 2.99 2.73 2dcaA1 HIS 145 H -0.01 0.47 0.26 -0.55 8.41 8.59 2dcaA1 HIS 145 HA 0.08 0.15 0.87 -0.75 4.63 4.98 2dcaA1 HIS 145 HB2 0.09 -0.01 0.19 -0.04 3.26 3.49 2dcaA1 HIS 145 HB3 0.21 0.03 -0.00 -0.04 3.20 3.40 2dcaA1 HIS 145 HD2 0.08 0.06 -0.04 -0.04 6.97 7.02 2dcaA1 HIS 145 HE1 0.03 -0.12 -0.03 -0.04 7.75 7.58 2dcaA1 PHE 146 H 0.24 0.17 0.12 -0.55 8.34 8.32 2dcaA1 PHE 146 HA -0.29 0.29 1.06 -0.75 4.62 4.93 2dcaA1 PHE 146 HB2 -0.17 -0.08 0.05 -0.04 3.15 2.90 2dcaA1 PHE 146 HB3 -0.28 0.20 0.01 -0.04 3.06 2.95 2dcaA1 PHE 146 HD2 -0.14 0.10 -0.23 -0.04 7.28 6.97 2dcaA1 PHE 146 HE2 -0.11 0.08 -0.27 -0.04 7.38 7.04 2dcaA1 PHE 146 HZ -0.09 -0.05 -0.12 -0.04 7.32 7.02 2dcaA1 GLY 147 H -1.00 0.47 -0.03 -0.55 8.43 7.33 2dcaA1 GLY 147 HA2 -1.71 0.09 0.80 -0.51 4.01 2.68 2dcaA1 GLY 147 HA3 -2.43 -0.01 0.14 -0.51 4.01 1.21 2dcaA1 CYS 148 H -0.39 0.85 0.30 -0.55 8.50 8.71 2dcaA1 CYS 148 HA -0.16 0.23 0.95 -0.75 4.58 4.84 2dcaA1 CYS 148 HB2 -0.12 0.12 -0.23 -0.04 2.97 2.71 2dcaA1 CYS 148 HB3 -0.07 -0.05 0.04 -0.04 2.97 2.85 2dcaA1 SER 149 H -0.14 0.30 0.11 -0.55 8.46 8.19 2dcaA1 SER 149 HA 0.05 0.10 0.48 -0.75 4.49 4.37 2dcaA1 SER 149 HB2 0.19 -0.02 0.04 -0.04 3.95 4.12 2dcaA1 SER 149 HB3 0.07 0.16 -0.16 -0.04 3.93 3.95 2dcaA1 SER 150 H 0.12 0.28 0.09 -0.55 8.46 8.41 2dcaA1 SER 150 HA 0.05 0.24 0.89 -0.75 4.49 4.92 2dcaA1 SER 150 HB2 0.25 0.14 -0.29 -0.04 3.95 4.01 2dcaA1 SER 150 HB3 0.13 -0.04 0.03 -0.04 3.93 4.01 2dcaA1 TYR 151 H -0.59 0.67 0.28 -0.55 8.29 8.10 2dcaA1 TYR 151 HA -0.02 0.16 0.81 -0.75 4.56 4.76 2dcaA1 TYR 151 HB2 -0.04 -0.01 0.04 -0.04 3.06 3.01 2dcaA1 TYR 151 HB3 -0.02 0.05 -0.14 -0.04 2.98 2.83 2dcaA1 TYR 151 HD2 -0.05 -0.03 -0.42 -0.04 7.15 6.60 2dcaA1 TYR 151 HE2 -0.04 0.01 -0.22 -0.04 6.85 6.56 2dcaA1 SER 152 H 0.12 0.19 0.15 -0.55 8.46 8.38 2dcaA1 SER 152 HA -0.06 0.23 1.10 -0.75 4.49 4.99 2dcaA1 SER 152 HB2 0.01 -0.06 0.08 -0.04 3.95 3.94 2dcaA1 SER 152 HB3 -0.02 0.11 -0.00 -0.04 3.93 3.98 2dcaA1 VAL 153 H -0.04 0.53 0.12 -0.55 8.24 8.30 2dcaA1 VAL 153 HA 0.03 0.06 0.65 -0.75 4.13 4.11 2dcaA1 VAL 153 HB -0.05 -0.02 -0.01 -0.04 2.12 2.01 2dcaA1 VAL 153 HG13 -0.01 0.03 -0.14 -0.04 0.97 0.81 2dcaA1 VAL 153 HG23 0.05 0.01 -0.19 -0.04 0.95 0.78 2dcaA1 ALA 154 H -0.01 0.08 0.12 -0.55 8.40 8.05 2dcaA1 ALA 154 HA -0.01 0.09 0.35 -0.75 4.34 4.02 2dcaA1 ALA 154 HB3 -0.01 0.00 0.03 -0.04 1.41 1.40 2dcaA1 ASN 155 H 0.00 0.14 0.10 -0.55 8.53 8.22 2dcaA1 ASN 155 HA 0.01 0.43 0.54 -0.75 4.76 4.98 2dcaA1 ASN 155 HB2 0.01 0.07 0.17 -0.04 2.88 3.09 2dcaA1 ASN 155 HB3 0.02 -0.04 0.23 -0.04 2.79 2.95 2dcaA1 ASN 155 HD21 0.05 -0.09 -0.08 -0.04 7.03 6.87 2dcaA1 ASN 155 HD22 0.03 0.07 0.03 -0.04 7.74 7.82 2dcaA1 ASN 156 H 0.02 0.74 -0.03 -0.55 8.53 8.71 2dcaA1 ASN 156 HA 0.03 0.12 0.75 -0.75 4.76 4.90 2dcaA1 ASN 156 HB2 0.00 0.10 -0.27 -0.04 2.88 2.68 2dcaA1 ASN 156 HB3 0.00 0.01 -0.01 -0.04 2.79 2.75 2dcaA1 ASN 156 HD21 -0.01 0.04 -0.00 -0.04 7.03 7.01 2dcaA1 ASN 156 HD22 -0.01 0.08 -0.02 -0.04 7.74 7.75 2dcaA1 GLU 157 H 0.05 0.22 0.08 -0.55 8.60 8.42 2dcaA1 GLU 157 HA 0.28 0.07 0.36 -0.75 4.29 4.24 2dcaA1 GLU 157 HB2 0.06 -0.03 0.15 -0.04 2.09 2.22 2dcaA1 GLU 157 HB3 -0.04 0.01 0.13 -0.04 1.99 2.06 2dcaA1 GLU 157 HG2 -0.23 0.07 -0.25 -0.04 2.34 1.89 2dcaA1 GLU 157 HG3 -0.14 -0.05 0.00 -0.04 2.34 2.11 2dcaA1 LYS 158 H -0.04 0.10 -0.13 -0.55 8.42 7.80 2dcaA1 LYS 158 HA -0.17 0.14 0.44 -0.75 4.32 3.98 2dcaA1 LYS 158 HB2 -0.06 -0.06 0.08 -0.04 1.87 1.78 2dcaA1 LYS 158 HB3 -0.08 0.08 -0.07 -0.04 1.79 1.69 2dcaA1 LYS 158 HG2 -0.08 0.04 0.01 -0.04 1.46 1.38 2dcaA1 LYS 158 HG3 -0.14 0.10 0.02 -0.04 1.46 1.40 2dcaA1 LYS 158 HD2 -0.17 -0.11 -0.14 -0.04 1.69 1.23 2dcaA1 LYS 158 HD3 -0.10 -0.04 0.01 -0.04 1.68 1.51 2dcaA1 LYS 158 HE2 -0.11 0.03 -0.02 -0.04 2.99 2.85 2dcaA1 LYS 158 HE3 -0.18 0.10 -0.04 -0.04 2.99 2.83 2dcaA1 GLU 159 H -0.02 0.08 -0.22 -0.55 8.60 7.89 2dcaA1 GLU 159 HA -0.02 0.09 0.43 -0.75 4.29 4.04 2dcaA1 GLU 159 HB2 -0.01 0.06 0.11 -0.04 2.09 2.21 2dcaA1 GLU 159 HB3 -0.01 0.02 -0.00 -0.04 1.99 1.95 2dcaA1 GLU 159 HG2 -0.02 0.06 0.02 -0.04 2.34 2.35 2dcaA1 GLU 159 HG3 -0.02 -0.07 -0.00 -0.04 2.34 2.21 2dcaA1 ILE 160 H 0.02 0.51 -0.15 -0.55 8.25 8.08 2dcaA1 ILE 160 HA -0.01 0.06 0.41 -0.75 4.18 3.88 2dcaA1 ILE 160 HB 0.17 0.05 0.11 -0.04 1.89 2.17 2dcaA1 ILE 160 HG12 -0.03 -0.14 -0.06 -0.04 1.49 1.23 2dcaA1 ILE 160 HG13 -0.11 0.01 -0.01 -0.04 1.21 1.06 2dcaA1 ILE 160 HG23 -0.38 -0.01 -0.12 -0.04 0.93 0.39 2dcaA1 ILE 160 HD13 -0.00 0.49 0.08 -0.04 0.88 1.41 2dcaA1 MET 161 H -0.00 0.54 -0.08 -0.55 8.47 8.38 2dcaA1 MET 161 HA -0.10 0.01 0.37 -0.75 4.52 4.04 2dcaA1 MET 161 HB2 -0.42 0.06 0.17 -0.04 2.15 1.91 2dcaA1 MET 161 HB3 -1.14 0.03 -0.05 -0.04 2.03 0.83 2dcaA1 MET 161 HG2 -1.88 -0.02 -0.04 -0.04 2.63 0.64 2dcaA1 MET 161 HG3 -0.25 0.00 0.04 -0.04 2.56 2.31 2dcaA1 MET 161 HE3 -1.21 0.02 -0.12 -0.04 2.10 0.75 2dcaA1 ALA 162 H -0.07 0.58 -0.17 -0.55 8.40 8.19 2dcaA1 ALA 162 HA 0.04 0.03 0.36 -0.75 4.34 4.03 2dcaA1 ALA 162 HB3 -0.00 0.01 0.08 -0.04 1.41 1.45 2dcaA1 GLU 163 H 0.05 0.49 -0.25 -0.55 8.60 8.35 2dcaA1 GLU 163 HA 0.11 -0.01 0.37 -0.75 4.29 4.01 2dcaA1 GLU 163 HB2 0.06 -0.03 0.08 -0.04 2.09 2.16 2dcaA1 GLU 163 HB3 0.06 0.11 0.16 -0.04 1.99 2.27 2dcaA1 GLU 163 HG2 0.08 -0.10 -0.12 -0.04 2.34 2.16 2dcaA1 GLU 163 HG3 0.09 0.14 -0.31 -0.04 2.34 2.22 2dcaA1 ILE 164 H 0.17 0.47 -0.16 -0.55 8.25 8.18 2dcaA1 ILE 164 HA 0.23 0.42 0.33 -0.75 4.18 4.40 2dcaA1 ILE 164 HB 0.48 0.04 0.08 -0.04 1.89 2.45 2dcaA1 ILE 164 HG12 0.19 0.05 -0.03 -0.04 1.49 1.66 2dcaA1 ILE 164 HG13 0.14 0.06 0.04 -0.04 1.21 1.41 2dcaA1 ILE 164 HG23 0.41 -0.04 -0.38 -0.04 0.93 0.88 2dcaA1 ILE 164 HD13 0.29 -0.07 -0.14 -0.04 0.88 0.92 2dcaA1 TYR 165 H 0.28 0.64 -0.11 -0.55 8.29 8.56 2dcaA1 TYR 165 HA -0.71 -0.06 0.29 -0.75 4.56 3.33 2dcaA1 TYR 165 HB2 0.10 0.01 0.07 -0.04 3.06 3.20 2dcaA1 TYR 165 HB3 0.04 0.07 0.12 -0.04 2.98 3.18 2dcaA1 TYR 165 HD2 -0.16 -0.01 -0.08 -0.04 7.15 6.86 2dcaA1 TYR 165 HE2 0.12 -0.04 -0.01 -0.04 6.85 6.89 2dcaA1 LYS 166 H 0.27 0.44 -0.30 -0.55 8.42 8.27 2dcaA1 LYS 166 HA 0.19 0.10 0.73 -0.75 4.32 4.59 2dcaA1 LYS 166 HB2 0.23 -0.08 0.05 -0.04 1.87 2.03 2dcaA1 LYS 166 HB3 0.19 0.05 0.12 -0.04 1.79 2.11 2dcaA1 LYS 166 HG2 0.21 0.06 -0.28 -0.04 1.46 1.41 2dcaA1 LYS 166 HG3 0.18 -0.04 0.02 -0.04 1.46 1.57 2dcaA1 LYS 166 HD2 0.12 -0.05 -0.03 -0.04 1.69 1.68 2dcaA1 LYS 166 HD3 0.11 -0.01 -0.06 -0.04 1.68 1.67 2dcaA1 LYS 166 HE2 0.11 0.04 -0.06 -0.04 2.99 3.04 2dcaA1 LYS 166 HE3 0.11 -0.01 -0.03 -0.04 2.99 3.02 2dcaA1 ASN 167 H 0.25 0.66 0.12 -0.55 8.53 9.01 2dcaA1 ASN 167 HA 0.38 0.19 0.98 -0.75 4.76 5.55 2dcaA1 ASN 167 HB2 0.18 0.08 0.06 -0.04 2.88 3.17 2dcaA1 ASN 167 HB3 0.18 -0.02 0.11 -0.04 2.79 3.02 2dcaA1 ASN 167 HD21 0.09 -0.07 -0.08 -0.04 7.03 6.93 2dcaA1 ASN 167 HD22 0.15 -0.04 -0.05 -0.04 7.74 7.76 2dcaA1 GLY 168 H 0.31 0.48 0.05 -0.55 8.43 8.72 2dcaA1 GLY 168 HA2 -0.10 -0.03 0.32 -0.51 4.01 3.69 2dcaA1 GLY 168 HA3 -0.25 0.19 0.83 -0.51 4.01 4.26 2dcaA1 PRO 169 HA 0.16 0.08 0.59 -0.51 4.44 4.76 2dcaA1 PRO 169 HB2 0.07 -0.02 0.05 -0.04 2.28 2.34 2dcaA1 PRO 169 HB3 0.11 0.01 -0.01 -0.04 2.02 2.09 2dcaA1 PRO 169 HG2 0.09 0.03 0.09 -0.04 2.03 2.20 2dcaA1 PRO 169 HG3 0.21 -0.05 0.17 -0.04 2.03 2.32 2dcaA1 PRO 169 HD2 -0.07 0.14 0.19 -0.04 3.68 3.89 2dcaA1 PRO 169 HD3 -0.00 0.10 0.22 -0.04 3.65 3.92 2dcaA1 VAL 170 H 0.06 0.37 0.39 -0.55 8.24 8.52 2dcaA1 VAL 170 HA -0.01 0.22 1.00 -0.75 4.13 4.59 2dcaA1 VAL 170 HB -0.17 0.09 0.16 -0.04 2.12 2.15 2dcaA1 VAL 170 HG13 -0.03 0.02 -0.15 -0.04 0.97 0.77 2dcaA1 VAL 170 HG23 -0.10 -0.03 -0.06 -0.04 0.95 0.72 2dcaA1 GLU 171 H -0.11 0.59 0.42 -0.55 8.60 8.95 2dcaA1 GLU 171 HA 0.07 0.25 1.15 -0.75 4.29 5.00 2dcaA1 GLU 171 HB2 0.46 0.06 -0.10 -0.04 2.09 2.47 2dcaA1 GLU 171 HB3 0.24 -0.05 0.11 -0.04 1.99 2.26 2dcaA1 GLU 171 HG2 0.12 0.00 -0.06 -0.04 2.34 2.36 2dcaA1 GLU 171 HG3 0.10 0.19 0.14 -0.04 2.34 2.72 2dcaA1 GLY 172 H -0.00 0.60 0.39 -0.55 8.43 8.87 2dcaA1 GLY 172 HA2 -0.04 0.30 0.77 -0.51 4.01 4.52 2dcaA1 GLY 172 HA3 -0.08 0.02 0.28 -0.51 4.01 3.71 2dcaA1 ALA 173 H 0.02 0.29 0.16 -0.55 8.40 8.32 2dcaA1 ALA 173 HA 0.08 0.28 0.85 -0.75 4.34 4.80 2dcaA1 ALA 173 HB3 0.03 -0.02 -0.09 -0.04 1.41 1.28 2dcaA1 PHE 174 H -0.06 0.52 0.30 -0.55 8.34 8.54 2dcaA1 PHE 174 HA -0.02 0.21 0.57 -0.75 4.62 4.63 2dcaA1 PHE 174 HB2 0.00 0.06 0.01 -0.04 3.15 3.19 2dcaA1 PHE 174 HB3 0.01 -0.03 -0.34 -0.04 3.06 2.65 2dcaA1 PHE 174 HD2 -0.08 0.04 -0.17 -0.04 7.28 7.02 2dcaA1 PHE 174 HE2 -0.59 -0.03 -0.18 -0.04 7.38 6.54 2dcaA1 PHE 174 HZ -1.80 0.01 -0.17 -0.04 7.32 5.32 2dcaA1 SER 175 H 0.07 0.61 0.29 -0.55 8.46 8.88 2dcaA1 SER 175 HA -0.30 0.09 0.63 -0.75 4.49 4.16 2dcaA1 SER 175 HB2 -0.01 -0.06 0.16 -0.04 3.95 4.00 2dcaA1 SER 175 HB3 -0.41 -0.01 -0.04 -0.04 3.93 3.43 2dcaA1 VAL 176 H -0.45 0.76 0.35 -0.55 8.24 8.35 2dcaA1 VAL 176 HA -0.35 0.11 0.81 -0.75 4.13 3.95 2dcaA1 VAL 176 HB -0.30 0.05 0.08 -0.04 2.12 1.91 2dcaA1 VAL 176 HG13 -0.00 -0.02 -0.21 -0.04 0.97 0.69 2dcaA1 VAL 176 HG23 -0.87 0.03 -0.14 -0.04 0.95 -0.08 2dcaA1 TYR 177 H 0.14 0.19 0.21 -0.55 8.29 8.28 2dcaA1 TYR 177 HA -0.02 0.22 0.78 -0.75 4.56 4.79 2dcaA1 TYR 177 HB2 -0.05 -0.09 0.05 -0.04 3.06 2.93 2dcaA1 TYR 177 HB3 0.06 0.13 -0.09 -0.04 2.98 3.04 2dcaA1 TYR 177 HD2 -0.20 0.11 -0.17 -0.04 7.15 6.85 2dcaA1 TYR 177 HE2 -0.08 -0.01 -0.04 -0.04 6.85 6.67 2dcaA1 SER 178 H 0.19 0.51 0.07 -0.55 8.46 8.69 2dcaA1 SER 178 HA 0.10 0.08 0.32 -0.75 4.49 4.23 2dcaA1 SER 178 HB2 0.09 0.06 0.10 -0.04 3.95 4.15 2dcaA1 SER 178 HB3 0.09 0.10 0.17 -0.04 3.93 4.24 2dcaA1 ASP 179 H 0.32 0.25 -0.18 -0.55 8.40 8.24 2dcaA1 ASP 179 HA 0.21 0.11 0.43 -0.75 4.63 4.62 2dcaA1 ASP 179 HB2 0.27 0.04 0.11 -0.04 2.71 3.09 2dcaA1 ASP 179 HB3 0.24 0.00 0.07 -0.04 2.70 2.97 2dcaA1 PHE 180 H 0.42 0.48 -0.23 -0.55 8.34 8.46 2dcaA1 PHE 180 HA 0.02 0.05 0.45 -0.75 4.62 4.39 2dcaA1 PHE 180 HB2 -0.30 -0.09 0.09 -0.04 3.15 2.80 2dcaA1 PHE 180 HB3 0.02 0.14 0.12 -0.04 3.06 3.30 2dcaA1 PHE 180 HD2 -0.68 -0.02 -0.15 -0.04 7.28 6.39 2dcaA1 PHE 180 HE2 -1.34 0.00 -0.15 -0.04 7.38 5.86 2dcaA1 PHE 180 HZ -1.40 0.01 -0.17 -0.04 7.32 5.73 2dcaA1 LEU 181 H 0.22 0.24 -0.22 -0.55 8.37 8.06 2dcaA1 LEU 181 HA 0.31 0.03 0.30 -0.75 4.35 4.24 2dcaA1 LEU 181 HB2 0.03 0.11 0.08 -0.04 1.64 1.83 2dcaA1 LEU 181 HB3 -0.25 0.00 0.06 -0.04 1.64 1.42 2dcaA1 LEU 181 HG 0.05 -0.04 0.07 -0.04 1.64 1.68 2dcaA1 LEU 181 HD13 -0.18 -0.01 0.02 -0.04 0.93 0.71 2dcaA1 LEU 181 HD23 -0.30 -0.02 -0.08 -0.04 0.89 0.45 2dcaA1 LEU 182 H 0.14 0.16 -0.48 -0.55 8.37 7.65 2dcaA1 LEU 182 HA 0.08 0.27 0.81 -0.75 4.35 4.76 2dcaA1 LEU 182 HB2 0.08 0.01 0.05 -0.04 1.64 1.74 2dcaA1 LEU 182 HB3 0.03 -0.03 0.16 -0.04 1.64 1.76 2dcaA1 LEU 182 HG 0.09 -0.03 -0.05 -0.04 1.64 1.61 2dcaA1 LEU 182 HD13 0.06 -0.02 0.00 -0.04 0.93 0.92 2dcaA1 LEU 182 HD23 0.09 0.04 -0.05 -0.04 0.89 0.92 2dcaA1 TYR 183 H 0.03 0.47 -0.29 -0.55 8.29 7.95 2dcaA1 TYR 183 HA -0.09 -0.07 0.40 -0.75 4.56 4.05 2dcaA1 TYR 183 HB2 -0.29 -0.02 0.15 -0.04 3.06 2.85 2dcaA1 TYR 183 HB3 -0.58 0.06 0.07 -0.04 2.98 2.49 2dcaA1 TYR 183 HD2 -0.29 -0.03 -0.16 -0.04 7.15 6.63 2dcaA1 TYR 183 HE2 0.06 0.11 -0.17 -0.04 6.85 6.81 2dcaA1 LYS 184 H -0.87 -0.05 0.25 -0.55 8.42 7.20 2dcaA1 LYS 184 HA -0.49 0.21 0.84 -0.75 4.32 4.12 2dcaA1 LYS 184 HB2 -0.28 -0.03 0.10 -0.04 1.87 1.62 2dcaA1 LYS 184 HB3 -0.26 -0.04 -0.05 -0.04 1.79 1.39 2dcaA1 LYS 184 HG2 -0.15 -0.07 0.01 -0.04 1.46 1.21 2dcaA1 LYS 184 HG3 -0.21 0.05 0.08 -0.04 1.46 1.33 2dcaA1 LYS 184 HD2 -0.31 0.32 -0.48 -0.04 1.69 1.17 2dcaA1 LYS 184 HD3 -0.17 0.13 -0.09 -0.04 1.68 1.51 2dcaA1 LYS 184 HE2 -0.09 0.02 0.04 -0.04 2.99 2.91 2dcaA1 LYS 184 HE3 -0.09 -0.10 0.03 -0.04 2.99 2.79 2dcaA1 SER 185 H -0.79 0.13 0.25 -0.55 8.46 7.51 2dcaA1 SER 185 HA -0.27 0.14 0.51 -0.75 4.49 4.12 2dcaA1 SER 185 HB2 -0.10 -0.11 0.13 -0.04 3.95 3.83 2dcaA1 SER 185 HB3 -0.17 0.20 -0.14 -0.04 3.93 3.78 2dcaA1 GLY 186 H -0.02 0.11 0.12 -0.55 8.43 8.09 2dcaA1 GLY 186 HA2 0.00 0.01 0.31 -0.51 4.01 3.83 2dcaA1 GLY 186 HA3 0.02 0.13 0.52 -0.51 4.01 4.18 2dcaA1 VAL 187 H 0.07 0.16 0.09 -0.55 8.24 8.01 2dcaA1 VAL 187 HA 0.15 0.12 0.59 -0.75 4.13 4.23 2dcaA1 VAL 187 HB 0.08 0.00 0.07 -0.04 2.12 2.23 2dcaA1 VAL 187 HG13 0.14 0.01 -0.38 -0.04 0.97 0.70 2dcaA1 VAL 187 HG23 0.04 0.01 -0.14 -0.04 0.95 0.82 2dcaA1 TYR 188 H 0.40 0.77 0.24 -0.55 8.29 9.16 2dcaA1 TYR 188 HA 0.27 0.07 0.47 -0.75 4.56 4.61 2dcaA1 TYR 188 HB2 0.30 0.04 0.10 -0.04 3.06 3.46 2dcaA1 TYR 188 HB3 0.27 0.05 0.24 -0.04 2.98 3.51 2dcaA1 TYR 188 HD2 0.35 0.01 -0.11 -0.04 7.15 7.36 2dcaA1 TYR 188 HE2 0.38 -0.01 -0.22 -0.04 6.85 6.96 2dcaA1 GLN 189 H -0.37 0.31 0.19 -0.55 8.47 8.05 2dcaA1 GLN 189 HA -0.41 0.03 0.74 -0.75 4.36 3.97 2dcaA1 GLN 189 HB2 -0.14 0.04 0.08 -0.04 2.15 2.09 2dcaA1 GLN 189 HB3 -0.18 0.04 -0.03 -0.04 2.02 1.81 2dcaA1 GLN 189 HG2 -0.44 -0.06 0.08 -0.04 2.40 1.94 2dcaA1 GLN 189 HG3 -0.14 0.06 -0.35 -0.04 2.39 1.93 2dcaA1 GLN 189 HE21 -0.07 0.01 -0.01 -0.04 6.97 6.86 2dcaA1 GLN 189 HE22 -0.17 -0.03 0.00 -0.04 7.69 7.46 2dcaA1 HIS 190 H 0.60 0.11 0.08 -0.55 8.41 8.65 2dcaA1 HIS 190 HA -0.02 0.01 0.54 -0.75 4.63 4.40 2dcaA1 HIS 190 HB2 0.33 0.02 0.08 -0.04 3.26 3.65 2dcaA1 HIS 190 HB3 0.01 -0.02 0.15 -0.04 3.20 3.30 2dcaA1 HIS 190 HD2 0.13 -0.08 0.06 -0.04 6.97 7.04 2dcaA1 HIS 190 HE1 -0.87 0.02 -0.15 -0.04 7.75 6.72 2dcaA1 VAL 191 H 0.02 -0.00 0.29 -0.55 8.24 7.99 2dcaA1 VAL 191 HA -0.30 0.24 0.98 -0.75 4.13 4.30 2dcaA1 VAL 191 HB -0.07 -0.01 0.08 -0.04 2.12 2.08 2dcaA1 VAL 191 HG13 -0.07 0.04 -0.20 -0.04 0.97 0.71 2dcaA1 VAL 191 HG23 0.01 0.01 0.01 -0.04 0.95 0.94 2dcaA1 SER 192 H 0.07 0.05 0.25 -0.55 8.46 8.28 2dcaA1 SER 192 HA -0.01 0.18 0.57 -0.75 4.49 4.47 2dcaA1 SER 192 HB2 0.01 0.17 -0.21 -0.04 3.95 3.87 2dcaA1 SER 192 HB3 0.07 -0.03 -0.05 -0.04 3.93 3.88 2dcaA1 GLY 193 H 0.12 0.16 0.09 -0.55 8.43 8.26 2dcaA1 GLY 193 HA2 0.14 0.04 0.41 -0.51 4.01 4.09 2dcaA1 GLY 193 HA3 0.23 0.01 0.81 -0.51 4.01 4.55 2dcaA1 GLU 194 H 0.13 0.13 0.18 -0.55 8.60 8.49 2dcaA1 GLU 194 HA 0.16 0.09 0.52 -0.75 4.29 4.31 2dcaA1 GLU 194 HB2 0.06 0.15 0.07 -0.04 2.09 2.32 2dcaA1 GLU 194 HB3 0.08 0.01 0.13 -0.04 1.99 2.17 2dcaA1 GLU 194 HG2 0.08 -0.10 0.15 -0.04 2.34 2.43 2dcaA1 GLU 194 HG3 0.06 -0.00 -0.04 -0.04 2.34 2.31 2dcaA1 ILE 195 H 0.11 0.11 0.19 -0.55 8.25 8.11 2dcaA1 ILE 195 HA -0.35 0.09 0.62 -0.75 4.18 3.78 2dcaA1 ILE 195 HB -0.13 -0.00 0.11 -0.04 1.89 1.82 2dcaA1 ILE 195 HG12 -0.53 0.13 0.12 -0.04 1.49 1.16 2dcaA1 ILE 195 HG13 -0.43 -0.01 -0.03 -0.04 1.21 0.70 2dcaA1 ILE 195 HG23 -0.03 0.00 0.04 -0.04 0.93 0.91 2dcaA1 ILE 195 HD13 -0.15 0.00 -0.22 -0.04 0.88 0.47 2dcaA1 MET 196 H -0.23 0.86 0.45 -0.55 8.47 9.01 2dcaA1 MET 196 HA -0.06 0.12 0.73 -0.75 4.52 4.56 2dcaA1 MET 196 HB2 -0.12 0.04 -0.04 -0.04 2.15 1.99 2dcaA1 MET 196 HB3 -0.06 -0.00 0.01 -0.04 2.03 1.93 2dcaA1 MET 196 HG2 -0.03 -0.03 -0.19 -0.04 2.63 2.34 2dcaA1 MET 196 HG3 -0.03 -0.02 -0.25 -0.04 2.56 2.22 2dcaA1 MET 196 HE3 0.01 0.05 -0.32 -0.04 2.10 1.79 2dcaA1 GLY 197 H -0.24 0.15 0.21 -0.55 8.43 8.01 2dcaA1 GLY 197 HA2 -0.12 -0.01 0.27 -0.51 4.01 3.64 2dcaA1 GLY 197 HA3 -0.09 0.27 0.87 -0.51 4.01 4.55 2dcaA1 GLY 198 H -0.08 0.13 0.17 -0.55 8.43 8.11 2dcaA1 GLY 198 HA2 -0.19 0.13 0.62 -0.51 4.01 4.06 2dcaA1 GLY 198 HA3 -0.08 0.02 0.31 -0.51 4.01 3.76 2dcaA1 HIS 199 H -0.24 0.40 0.26 -0.55 8.41 8.29 2dcaA1 HIS 199 HA -0.12 0.06 0.76 -0.75 4.63 4.57 2dcaA1 HIS 199 HB2 -0.39 0.06 -0.27 -0.04 3.26 2.63 2dcaA1 HIS 199 HB3 -0.96 -0.01 0.01 -0.04 3.20 2.20 2dcaA1 HIS 199 HD2 -0.44 -0.03 -0.18 -0.04 6.97 6.28 2dcaA1 HIS 199 HE1 -0.03 -0.06 0.02 -0.04 7.75 7.63 2dcaA1 ALA 200 H -0.10 0.06 0.08 -0.55 8.40 7.89 2dcaA1 ALA 200 HA -0.05 0.27 0.97 -0.75 4.34 4.78 2dcaA1 ALA 200 HB3 0.06 -0.02 -0.12 -0.04 1.41 1.28 2dcaA1 ILE 201 H -0.04 0.69 0.36 -0.55 8.25 8.72 2dcaA1 ILE 201 HA -0.16 0.15 0.82 -0.75 4.18 4.25 2dcaA1 ILE 201 HB -0.02 0.02 0.03 -0.04 1.89 1.88 2dcaA1 ILE 201 HG12 0.30 -0.01 -0.25 -0.04 1.49 1.49 2dcaA1 ILE 201 HG13 0.12 0.01 -0.21 -0.04 1.21 1.10 2dcaA1 ILE 201 HG23 -0.15 -0.02 -0.24 -0.04 0.93 0.48 2dcaA1 ILE 201 HD13 -0.02 -0.03 -0.35 -0.04 0.88 0.44 2dcaA1 ARG 202 H -0.05 0.46 0.25 -0.55 8.46 8.56 2dcaA1 ARG 202 HA 0.01 0.29 1.17 -0.75 4.34 5.06 2dcaA1 ARG 202 HB2 -0.01 0.02 0.04 -0.04 1.90 1.92 2dcaA1 ARG 202 HB3 -0.02 0.05 0.23 -0.04 1.80 2.01 2dcaA1 ARG 202 HG2 0.06 -0.09 -0.28 -0.04 1.67 1.31 2dcaA1 ARG 202 HG3 0.05 0.11 -0.09 -0.04 1.67 1.71 2dcaA1 ARG 202 HD2 -0.01 -0.09 -0.21 -0.04 3.22 2.87 2dcaA1 ARG 202 HD3 -0.01 0.01 -0.05 -0.04 3.22 3.13 2dcaA1 ILE 203 H -0.01 0.57 0.29 -0.55 8.25 8.54 2dcaA1 ILE 203 HA 0.02 0.18 0.92 -0.75 4.18 4.54 2dcaA1 ILE 203 HB -0.13 0.01 0.14 -0.04 1.89 1.87 2dcaA1 ILE 203 HG12 -0.19 -0.01 -0.15 -0.04 1.49 1.11 2dcaA1 ILE 203 HG13 -0.13 -0.07 -0.20 -0.04 1.21 0.76 2dcaA1 ILE 203 HG23 -0.07 -0.02 -0.03 -0.04 0.93 0.77 2dcaA1 ILE 203 HD13 -0.50 -0.00 -0.09 -0.04 0.88 0.25 2dcaA1 LEU 204 H 0.17 0.57 0.37 -0.55 8.37 8.94 2dcaA1 LEU 204 HA 0.24 0.22 1.05 -0.75 4.35 5.11 2dcaA1 LEU 204 HB2 0.20 -0.10 0.22 -0.04 1.64 1.92 2dcaA1 LEU 204 HB3 0.17 0.08 -0.04 -0.04 1.64 1.80 2dcaA1 LEU 204 HG 0.19 -0.01 -0.11 -0.04 1.64 1.67 2dcaA1 LEU 204 HD13 0.15 -0.00 -0.02 -0.04 0.93 1.01 2dcaA1 LEU 204 HD23 0.26 0.04 -0.06 -0.04 0.89 1.08 2dcaA1 GLY 205 H 0.39 0.24 0.18 -0.55 8.43 8.69 2dcaA1 GLY 205 HA2 0.44 0.06 0.31 -0.51 4.01 4.30 2dcaA1 GLY 205 HA3 0.19 0.17 0.73 -0.51 4.01 4.59 2dcaA1 TRP 206 H -0.25 0.66 0.47 -0.55 7.97 8.30 2dcaA1 TRP 206 HA -0.04 0.01 0.72 -0.75 4.62 4.56 2dcaA1 TRP 206 HB2 -0.47 0.15 0.29 -0.04 3.23 3.16 2dcaA1 TRP 206 HB3 0.00 -0.01 -0.11 -0.04 3.23 3.07 2dcaA1 TRP 206 HD1 -0.22 0.13 -0.24 -0.04 7.22 6.85 2dcaA1 TRP 206 HE1 -0.05 0.35 -0.50 -0.04 10.20 9.96 2dcaA1 TRP 206 HE3 0.35 -0.06 -0.24 -0.04 7.59 7.60 2dcaA1 TRP 206 HZ2 -0.05 0.10 -0.16 -0.04 7.44 7.29 2dcaA1 TRP 206 HZ3 -0.06 0.04 -0.03 -0.04 7.13 7.04 2dcaA1 TRP 206 HH2 -0.23 0.06 -0.07 -0.04 7.19 6.91 2dcaA1 GLY 207 H -0.66 0.52 0.36 -0.55 8.43 8.11 2dcaA1 GLY 207 HA2 -0.16 0.22 0.57 -0.51 4.01 4.12 2dcaA1 GLY 207 HA3 -0.45 -0.01 0.37 -0.51 4.01 3.42 2dcaA1 VAL 208 H -0.04 0.24 0.10 -0.55 8.24 7.99 2dcaA1 VAL 208 HA -0.01 0.24 0.71 -0.75 4.13 4.32 2dcaA1 VAL 208 HB 0.01 -0.02 0.02 -0.04 2.12 2.09 2dcaA1 VAL 208 HG13 0.02 -0.04 -0.41 -0.04 0.97 0.49 2dcaA1 VAL 208 HG23 -0.04 0.03 -0.23 -0.04 0.95 0.67 2dcaA1 GLU 209 H 0.26 0.77 0.08 -0.55 8.60 9.16 2dcaA1 GLU 209 HA 0.13 0.16 0.96 -0.75 4.29 4.79 2dcaA1 GLU 209 HB2 0.15 0.01 -0.12 -0.04 2.09 2.09 2dcaA1 GLU 209 HB3 0.11 0.03 0.08 -0.04 1.99 2.18 2dcaA1 GLU 209 HG2 0.04 0.02 -0.19 -0.04 2.34 2.16 2dcaA1 GLU 209 HG3 0.04 0.03 0.01 -0.04 2.34 2.37 2dcaA1 ASN 210 H 0.05 0.21 0.09 -0.55 8.53 8.33 2dcaA1 ASN 210 HA 0.02 0.05 0.32 -0.75 4.76 4.40 2dcaA1 ASN 210 HB2 0.03 0.13 -0.14 -0.04 2.88 2.87 2dcaA1 ASN 210 HB3 0.02 0.04 0.24 -0.04 2.79 3.04 2dcaA1 ASN 210 HD21 0.01 0.01 0.01 -0.04 7.03 7.02 2dcaA1 ASN 210 HD22 0.01 0.02 0.04 -0.04 7.74 7.77 2dcaA1 GLY 211 H 0.03 0.07 -0.31 -0.55 8.43 7.67 2dcaA1 GLY 211 HA2 0.01 0.00 0.21 -0.51 4.01 3.72 2dcaA1 GLY 211 HA3 0.01 0.12 0.42 -0.51 4.01 4.05 2dcaA1 THR 212 H 0.05 0.42 -0.75 -0.55 8.28 7.45 2dcaA1 THR 212 HA 0.01 0.23 0.87 -0.75 4.39 4.74 2dcaA1 THR 212 HB 0.08 -0.00 0.16 -0.04 4.32 4.52 2dcaA1 THR 212 HG23 0.04 0.02 -0.10 -0.04 1.22 1.14 2dcaA1 PRO 213 HA -0.11 0.22 0.70 -0.51 4.44 4.73 2dcaA1 PRO 213 HB2 -0.22 -0.01 0.05 -0.04 2.28 2.06 2dcaA1 PRO 213 HB3 -0.13 0.03 0.12 -0.04 2.02 2.01 2dcaA1 PRO 213 HG2 -0.07 0.02 0.26 -0.04 2.03 2.19 2dcaA1 PRO 213 HG3 -0.08 0.04 0.15 -0.04 2.03 2.09 2dcaA1 PRO 213 HD2 -0.02 0.05 0.33 -0.04 3.68 4.00 2dcaA1 PRO 213 HD3 -0.03 0.26 0.23 -0.04 3.65 4.08 2dcaA1 TYR 214 H -0.42 0.65 0.42 -0.55 8.29 8.40 2dcaA1 TYR 214 HA -0.09 0.14 0.85 -0.75 4.56 4.71 2dcaA1 TYR 214 HB2 0.10 -0.05 -0.04 -0.04 3.06 3.03 2dcaA1 TYR 214 HB3 0.04 0.04 -0.40 -0.04 2.98 2.62 2dcaA1 TYR 214 HD2 0.08 0.12 -0.53 -0.04 7.15 6.79 2dcaA1 TYR 214 HE2 0.05 0.01 -0.45 -0.04 6.85 6.42 2dcaA1 TRP 215 H 0.41 0.53 0.32 -0.55 7.97 8.67 2dcaA1 TRP 215 HA 0.23 0.23 1.01 -0.75 4.62 5.33 2dcaA1 TRP 215 HB2 0.08 -0.05 0.08 -0.04 3.23 3.31 2dcaA1 TRP 215 HB3 0.09 0.08 -0.01 -0.04 3.23 3.34 2dcaA1 TRP 215 HD1 0.08 0.12 -0.13 -0.04 7.22 7.25 2dcaA1 TRP 215 HE1 0.03 -0.23 -0.01 -0.04 10.20 9.95 2dcaA1 TRP 215 HE3 0.26 0.28 0.11 -0.04 7.59 8.19 2dcaA1 TRP 215 HZ2 -0.06 -0.15 -0.00 -0.04 7.44 7.18 2dcaA1 TRP 215 HZ3 0.08 0.04 -0.14 -0.04 7.13 7.07 2dcaA1 TRP 215 HH2 -0.19 0.05 -0.02 -0.04 7.19 6.99 2dcaA1 LEU 216 H 0.50 0.74 0.09 -0.55 8.37 9.15 2dcaA1 LEU 216 HA 0.23 0.12 0.70 -0.75 4.35 4.65 2dcaA1 LEU 216 HB2 0.31 -0.02 -0.17 -0.04 1.64 1.72 2dcaA1 LEU 216 HB3 0.25 -0.10 -0.04 -0.04 1.64 1.70 2dcaA1 LEU 216 HG 0.14 0.03 -0.26 -0.04 1.64 1.50 2dcaA1 LEU 216 HD13 0.03 0.02 -0.07 -0.04 0.93 0.88 2dcaA1 LEU 216 HD23 0.00 0.00 -0.08 -0.04 0.89 0.78 2dcaA1 VAL 217 H -0.11 0.69 0.37 -0.55 8.24 8.64 2dcaA1 VAL 217 HA -0.05 0.27 1.31 -0.75 4.13 4.90 2dcaA1 VAL 217 HB -1.79 -0.02 -0.06 -0.04 2.12 0.20 2dcaA1 VAL 217 HG13 -0.25 0.01 -0.30 -0.04 0.97 0.39 2dcaA1 VAL 217 HG23 -0.22 0.00 -0.37 -0.04 0.95 0.33 2dcaA1 GLY 218 H -0.03 0.72 0.38 -0.55 8.43 8.96 2dcaA1 GLY 218 HA2 -0.29 0.14 0.93 -0.51 4.01 4.29 2dcaA1 GLY 218 HA3 -0.17 0.10 0.38 -0.51 4.01 3.81 2dcaA1 ASN 219 H -0.03 0.62 0.32 -0.55 8.53 8.90 2dcaA1 ASN 219 HA -0.14 0.04 0.67 -0.75 4.76 4.58 2dcaA1 ASN 219 HB2 0.20 0.01 -0.03 -0.04 2.88 3.02 2dcaA1 ASN 219 HB3 -0.20 0.11 0.02 -0.04 2.79 2.68 2dcaA1 ASN 219 HD21 -3.47 -0.02 -0.10 -0.04 7.03 3.40 2dcaA1 ASN 219 HD22 -2.81 0.09 -0.13 -0.04 7.74 4.85 2dcaA1 SER 220 H -0.50 0.13 0.07 -0.55 8.46 7.61 2dcaA1 SER 220 HA -0.17 0.31 0.91 -0.75 4.49 4.78 2dcaA1 SER 220 HB2 -0.48 -0.12 0.06 -0.04 3.95 3.36 2dcaA1 SER 220 HB3 -0.15 0.08 -0.08 -0.04 3.93 3.74 2dcaA1 TRP 221 H -0.14 0.29 -0.22 -0.55 7.97 7.35 2dcaA1 TRP 221 HA -1.09 0.08 0.94 -0.75 4.62 3.79 2dcaA1 TRP 221 HB2 -0.54 0.09 0.06 -0.04 3.23 2.80 2dcaA1 TRP 221 HB3 -0.48 -0.00 0.22 -0.04 3.23 2.93 2dcaA1 TRP 221 HD1 -0.65 0.20 -0.45 -0.04 7.22 6.28 2dcaA1 TRP 221 HE1 -0.25 -0.01 -0.06 -0.04 10.20 9.84 2dcaA1 TRP 221 HE3 -2.33 0.10 -0.05 -0.04 7.59 5.27 2dcaA1 TRP 221 HZ2 -0.74 -0.01 -0.08 -0.04 7.44 6.57 2dcaA1 TRP 221 HZ3 -0.46 0.07 -0.09 -0.04 7.13 6.62 2dcaA1 TRP 221 HH2 -0.24 -0.05 -0.12 -0.04 7.19 6.75 2dcaA1 ASN 222 H -0.01 0.46 -0.10 -0.55 8.53 8.33 2dcaA1 ASN 222 HA 0.06 0.10 0.13 -0.75 4.76 4.30 2dcaA1 ASN 222 HB2 0.17 -0.02 -0.33 -0.04 2.88 2.66 2dcaA1 ASN 222 HB3 0.19 0.00 0.17 -0.04 2.79 3.11 2dcaA1 ASN 222 HD21 0.08 0.03 -0.01 -0.04 7.03 7.08 2dcaA1 ASN 222 HD22 0.10 -0.03 -0.02 -0.04 7.74 7.74 2dcaA1 THR 223 H 0.11 0.10 0.08 -0.55 8.28 8.02 2dcaA1 THR 223 HA 0.15 0.26 0.28 -0.75 4.39 4.32 2dcaA1 THR 223 HB 0.11 0.04 0.05 -0.04 4.32 4.47 2dcaA1 THR 223 HG23 0.08 0.03 0.02 -0.04 1.22 1.31 2dcaA1 ASP 224 H 0.16 0.05 -0.15 -0.55 8.40 7.93 2dcaA1 ASP 224 HA 0.09 0.20 0.75 -0.75 4.63 4.92 2dcaA1 ASP 224 HB2 0.08 0.05 0.15 -0.04 2.71 2.95 2dcaA1 ASP 224 HB3 0.08 -0.05 0.04 -0.04 2.70 2.73 2dcaA1 TRP 225 H 0.36 0.18 -0.50 -0.55 7.97 7.46 2dcaA1 TRP 225 HA 0.13 0.19 0.84 -0.75 4.62 5.02 2dcaA1 TRP 225 HB2 0.25 0.02 0.05 -0.04 3.23 3.51 2dcaA1 TRP 225 HB3 0.23 0.03 -0.03 -0.04 3.23 3.42 2dcaA1 TRP 225 HD1 0.28 0.26 0.09 -0.04 7.22 7.81 2dcaA1 TRP 225 HE1 0.21 0.30 0.11 -0.04 10.20 10.77 2dcaA1 TRP 225 HE3 0.10 -0.01 -0.40 -0.04 7.59 7.24 2dcaA1 TRP 225 HZ2 -1.03 0.11 -0.06 -0.04 7.44 6.41 2dcaA1 TRP 225 HZ3 0.15 0.01 -0.42 -0.04 7.13 6.83 2dcaA1 TRP 225 HH2 -0.97 -0.09 -0.17 -0.04 7.19 5.92 2dcaA1 GLY 226 H -1.21 0.24 0.13 -0.55 8.43 7.04 2dcaA1 GLY 226 HA2 -0.87 0.32 0.26 -0.51 4.01 3.21 2dcaA1 GLY 226 HA3 -1.18 -0.01 0.28 -0.51 4.01 2.59 2dcaA1 ASP 227 H 0.12 0.55 0.16 -0.55 8.40 8.68 2dcaA1 ASP 227 HA 0.00 0.15 0.80 -0.75 4.63 4.83 2dcaA1 ASP 227 HB2 0.14 0.05 0.10 -0.04 2.71 2.95 2dcaA1 ASP 227 HB3 0.25 0.00 0.10 -0.04 2.70 3.01 2dcaA1 ASN 228 H 0.07 0.36 -0.08 -0.55 8.53 8.33 2dcaA1 ASN 228 HA 0.13 0.24 0.40 -0.75 4.76 4.77 2dcaA1 ASN 228 HB2 0.24 0.18 0.03 -0.04 2.88 3.29 2dcaA1 ASN 228 HB3 0.21 -0.03 0.26 -0.04 2.79 3.19 2dcaA1 ASN 228 HD21 0.04 -0.04 -0.04 -0.04 7.03 6.95 2dcaA1 ASN 228 HD22 0.06 0.02 -0.10 -0.04 7.74 7.68 2dcaA1 GLY 229 H 0.22 0.39 -0.34 -0.55 8.43 8.15 2dcaA1 GLY 229 HA2 0.37 0.12 0.30 -0.51 4.01 4.29 2dcaA1 GLY 229 HA3 0.06 0.07 0.65 -0.51 4.01 4.28 2dcaA1 PHE 230 H 0.46 0.45 -0.46 -0.55 8.34 8.23 2dcaA1 PHE 230 HA 0.21 0.12 1.03 -0.75 4.62 5.22 2dcaA1 PHE 230 HB2 0.10 0.06 0.04 -0.04 3.15 3.32 2dcaA1 PHE 230 HB3 0.05 -0.04 0.13 -0.04 3.06 3.16 2dcaA1 PHE 230 HD2 0.06 0.05 -0.19 -0.04 7.28 7.15 2dcaA1 PHE 230 HE2 0.05 0.04 -0.03 -0.04 7.38 7.40 2dcaA1 PHE 230 HZ 0.04 0.17 -0.10 -0.04 7.32 7.39 2dcaA1 PHE 231 H 0.08 0.70 0.39 -0.55 8.34 8.96 2dcaA1 PHE 231 HA 0.05 0.08 0.48 -0.75 4.62 4.48 2dcaA1 PHE 231 HB2 -1.17 -0.02 0.06 -0.04 3.15 1.98 2dcaA1 PHE 231 HB3 -0.16 0.10 -0.20 -0.04 3.06 2.75 2dcaA1 PHE 231 HD2 0.14 0.07 -0.38 -0.04 7.28 7.06 2dcaA1 PHE 231 HE2 -0.16 -0.03 -0.27 -0.04 7.38 6.88 2dcaA1 PHE 231 HZ -0.24 -0.02 -0.23 -0.04 7.32 6.79 2dcaA1 LYS 232 H 0.09 0.28 0.20 -0.55 8.42 8.43 2dcaA1 LYS 232 HA 0.06 0.42 1.06 -0.75 4.32 5.10 2dcaA1 LYS 232 HB2 -0.03 0.14 0.05 -0.04 1.87 1.99 2dcaA1 LYS 232 HB3 -0.35 -0.04 -0.05 -0.04 1.79 1.31 2dcaA1 LYS 232 HG2 -0.25 0.04 -0.16 -0.04 1.46 1.06 2dcaA1 LYS 232 HG3 -0.04 -0.04 -0.22 -0.04 1.46 1.12 2dcaA1 LYS 232 HD2 -0.34 -0.03 -0.19 -0.04 1.69 1.08 2dcaA1 LYS 232 HD3 -1.68 -0.03 -0.21 -0.04 1.68 -0.28 2dcaA1 LYS 232 HE2 -0.22 0.02 -0.15 -0.04 2.99 2.60 2dcaA1 LYS 232 HE3 -0.12 0.03 -0.11 -0.04 2.99 2.75 2dcaA1 ILE 233 H 0.29 0.39 0.30 -0.55 8.25 8.68 2dcaA1 ILE 233 HA 0.38 0.17 0.95 -0.75 4.18 4.93 2dcaA1 ILE 233 HB 0.48 0.01 -0.17 -0.04 1.89 2.17 2dcaA1 ILE 233 HG12 0.57 0.11 0.12 -0.04 1.49 2.24 2dcaA1 ILE 233 HG13 0.28 -0.03 -0.07 -0.04 1.21 1.35 2dcaA1 ILE 233 HG23 0.25 0.02 -0.09 -0.04 0.93 1.07 2dcaA1 ILE 233 HD13 0.43 0.00 -0.12 -0.04 0.88 1.15 2dcaA1 LEU 234 H 0.17 0.51 0.20 -0.55 8.37 8.70 2dcaA1 LEU 234 HA 0.08 0.24 0.49 -0.75 4.35 4.40 2dcaA1 LEU 234 HB2 -0.16 0.10 0.13 -0.04 1.64 1.67 2dcaA1 LEU 234 HB3 -0.18 -0.13 0.16 -0.04 1.64 1.45 2dcaA1 LEU 234 HG 0.01 -0.15 -0.29 -0.04 1.64 1.17 2dcaA1 LEU 234 HD13 -0.03 0.06 0.08 -0.04 0.93 1.00 2dcaA1 LEU 234 HD23 -0.20 -0.02 -0.01 -0.04 0.89 0.62 2dcaA1 ARG 235 H -0.05 0.68 0.21 -0.55 8.46 8.74 2dcaA1 ARG 235 HA 0.05 0.05 0.90 -0.75 4.34 4.58 2dcaA1 ARG 235 HB2 -1.42 0.03 -0.26 -0.04 1.90 0.21 2dcaA1 ARG 235 HB3 -0.49 0.03 -0.38 -0.04 1.80 0.91 2dcaA1 ARG 235 HG2 -0.55 0.01 -0.37 -0.04 1.67 0.72 2dcaA1 ARG 235 HG3 -0.91 -0.16 -0.04 -0.04 1.67 0.51 2dcaA1 ARG 235 HD2 -1.37 -0.01 -0.08 -0.04 3.22 1.73 2dcaA1 ARG 235 HD3 -2.77 0.03 -0.11 -0.04 3.22 0.32 2dcaA1 GLY 236 H 0.13 0.09 0.12 -0.55 8.43 8.22 2dcaA1 GLY 236 HA2 -0.00 -0.02 0.37 -0.51 4.01 3.85 2dcaA1 GLY 236 HA3 -0.06 0.30 0.74 -0.51 4.01 4.47 2dcaA1 GLN 237 H 0.12 0.07 -0.26 -0.55 8.47 7.85 2dcaA1 GLN 237 HA 0.07 0.31 0.88 -0.75 4.36 4.86 2dcaA1 GLN 237 HB2 0.10 -0.04 -0.06 -0.04 2.15 2.12 2dcaA1 GLN 237 HB3 0.10 0.02 0.12 -0.04 2.02 2.22 2dcaA1 GLN 237 HG2 0.03 0.05 -0.04 -0.04 2.40 2.41 2dcaA1 GLN 237 HG3 0.02 0.01 -0.39 -0.04 2.39 1.98 2dcaA1 GLN 237 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.92 2dcaA1 GLN 237 HE22 -0.01 0.05 -0.05 -0.04 7.69 7.64 2dcaA1 ASP 238 H 0.17 0.05 -0.10 -0.55 8.40 7.97 2dcaA1 ASP 238 HA 0.17 -0.09 0.25 -0.75 4.63 4.21 2dcaA1 ASP 238 HB2 0.09 0.06 -0.12 -0.04 2.71 2.71 2dcaA1 ASP 238 HB3 0.10 0.22 0.01 -0.04 2.70 2.99 2dcaA1 HIS 239 H 0.29 0.03 -0.33 -0.55 8.41 7.85 2dcaA1 HIS 239 HA 0.14 0.12 0.38 -0.75 4.63 4.52 2dcaA1 HIS 239 HB2 0.13 -0.01 -0.00 -0.04 3.26 3.34 2dcaA1 HIS 239 HB3 0.19 0.11 0.10 -0.04 3.20 3.56 2dcaA1 HIS 239 HD2 0.25 0.05 -0.04 -0.04 6.97 7.18 2dcaA1 HIS 239 HE1 0.05 0.22 0.12 -0.04 7.75 8.10 2dcaA1 CYS 240 H -0.10 0.21 0.25 -0.55 8.50 8.32 2dcaA1 CYS 240 HA 0.09 0.06 0.40 -0.75 4.58 4.37 2dcaA1 CYS 240 HB2 0.20 0.19 -0.05 -0.04 2.97 3.26 2dcaA1 CYS 240 HB3 0.30 -0.00 0.31 -0.04 2.97 3.54 2dcaA1 GLY 241 H 0.11 0.54 -0.46 -0.55 8.43 8.07 2dcaA1 GLY 241 HA2 0.09 0.03 0.29 -0.51 4.01 3.91 2dcaA1 GLY 241 HA3 0.08 0.10 0.49 -0.51 4.01 4.17 2dcaA1 ILE 242 H 0.16 0.48 -0.41 -0.55 8.25 7.94 2dcaA1 ILE 242 HA 0.09 0.23 0.23 -0.75 4.18 3.98 2dcaA1 ILE 242 HB 0.10 0.12 0.01 -0.04 1.89 2.09 2dcaA1 ILE 242 HG12 -0.10 0.00 -0.06 -0.04 1.49 1.30 2dcaA1 ILE 242 HG13 0.02 0.02 -0.10 -0.04 1.21 1.10 2dcaA1 ILE 242 HG23 0.30 -0.00 -0.09 -0.04 0.93 1.10 2dcaA1 ILE 242 HD13 -0.65 -0.01 -0.17 -0.04 0.88 0.01 2dcaA1 GLU 243 H 0.09 -0.04 -0.40 -0.55 8.60 7.70 2dcaA1 GLU 243 HA -0.11 0.27 0.80 -0.75 4.29 4.50 2dcaA1 GLU 243 HB2 0.12 -0.08 -0.00 -0.04 2.09 2.09 2dcaA1 GLU 243 HB3 0.07 0.01 0.03 -0.04 1.99 2.06 2dcaA1 GLU 243 HG2 0.33 0.05 -0.06 -0.04 2.34 2.62 2dcaA1 GLU 243 HG3 0.19 0.12 -0.22 -0.04 2.34 2.39 2dcaA1 SER 244 H 0.03 0.50 -0.25 -0.55 8.46 8.19 2dcaA1 SER 244 HA 0.01 0.13 0.65 -0.75 4.49 4.52 2dcaA1 SER 244 HB2 0.02 -0.00 0.14 -0.04 3.95 4.07 2dcaA1 SER 244 HB3 0.04 -0.13 0.09 -0.04 3.93 3.88 2dcaA1 GLU 245 H -0.02 0.15 -0.24 -0.55 8.60 7.95 2dcaA1 GLU 245 HA -0.01 0.20 0.74 -0.75 4.29 4.47 2dcaA1 GLU 245 HB2 0.02 0.04 -0.19 -0.04 2.09 1.91 2dcaA1 GLU 245 HB3 0.02 -0.00 0.07 -0.04 1.99 2.03 2dcaA1 GLU 245 HG2 0.03 -0.02 0.09 -0.04 2.34 2.39 2dcaA1 GLU 245 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 2dcaA1 ILE 246 H -0.06 0.23 -0.10 -0.55 8.25 7.77 2dcaA1 ILE 246 HA -0.11 0.29 0.84 -0.75 4.18 4.45 2dcaA1 ILE 246 HB -0.09 0.08 0.11 -0.04 1.89 1.95 2dcaA1 ILE 246 HG12 -0.25 0.01 0.01 -0.04 1.49 1.21 2dcaA1 ILE 246 HG13 -0.14 -0.12 -0.08 -0.04 1.21 0.83 2dcaA1 ILE 246 HG23 -0.15 -0.00 -0.09 -0.04 0.93 0.65 2dcaA1 ILE 246 HD13 -0.10 -0.01 -0.00 -0.04 0.88 0.72 2dcaA1 VAL 247 H -0.20 0.70 0.45 -0.55 8.24 8.64 2dcaA1 VAL 247 HA -0.30 0.13 1.07 -0.75 4.13 4.27 2dcaA1 VAL 247 HB -0.48 0.08 0.08 -0.04 2.12 1.77 2dcaA1 VAL 247 HG13 -0.07 -0.04 -0.30 -0.04 0.97 0.52 2dcaA1 VAL 247 HG23 -0.21 -0.01 -0.17 -0.04 0.95 0.51 2dcaA1 ALA 248 H -0.89 0.63 0.36 -0.55 8.40 7.95 2dcaA1 ALA 248 HA -2.78 0.10 0.56 -0.75 4.34 1.47 2dcaA1 ALA 248 HB3 -0.52 0.03 -0.02 -0.04 1.41 0.85 2dcaA1 GLY 249 H -0.36 0.47 0.22 -0.55 8.43 8.22 2dcaA1 GLY 249 HA2 -0.45 -0.09 0.29 -0.51 4.01 3.24 2dcaA1 GLY 249 HA3 0.37 0.20 0.47 -0.51 4.01 4.53 2dcaA1 MET 250 H 0.19 0.17 0.19 -0.55 8.47 8.47 2dcaA1 MET 250 HA 0.21 0.33 0.99 -0.75 4.52 5.30 2dcaA1 MET 250 HB2 0.07 -0.13 0.03 -0.04 2.15 2.08 2dcaA1 MET 250 HB3 -0.02 0.20 0.02 -0.04 2.03 2.19 2dcaA1 MET 250 HG2 0.28 -0.18 -0.28 -0.04 2.63 2.41 2dcaA1 MET 250 HG3 0.07 -0.04 -0.08 -0.04 2.56 2.47 2dcaA1 MET 250 HE3 -0.36 0.00 0.00 -0.04 2.10 1.71 2dcaA1 PRO 251 HA -0.27 -0.02 0.65 -0.51 4.44 4.29 2dcaA1 PRO 251 HB2 0.23 0.20 0.02 -0.04 2.28 2.68 2dcaA1 PRO 251 HB3 0.60 -0.07 0.02 -0.04 2.02 2.53 2dcaA1 PRO 251 HG2 0.16 0.17 0.06 -0.04 2.03 2.37 2dcaA1 PRO 251 HG3 0.27 0.20 -0.02 -0.04 2.03 2.44 2dcaA1 PRO 251 HD2 -0.01 0.06 0.25 -0.04 3.68 3.94 2dcaA1 PRO 251 HD3 0.42 0.12 0.10 -0.04 3.65 4.25 2dcaA1 CYS 252 H -0.13 0.47 0.24 -0.55 8.50 8.53 2dcaA1 CYS 252 HA -0.06 -0.06 0.46 -0.75 4.58 4.17 2dcaA1 CYS 252 HB2 -0.03 0.05 0.11 -0.04 2.97 3.06 2dcaA1 CYS 252 HB3 -0.05 -0.06 -0.03 -0.04 2.97 2.78 2dcaA1 THR 253 H -0.01 0.01 0.10 -0.55 8.28 7.83 2dcaA1 THR 253 HA 0.03 0.00 0.19 -0.75 4.39 3.86 2dcaA1 THR 253 HB 0.02 0.00 0.06 -0.04 4.32 4.36 2dcaA1 THR 253 HG23 -0.01 -0.03 0.00 -0.04 1.22 1.15