============================================================================= 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 16.681 44.621 -4.352 -99.200 -91.000 TRP 11 1.040 19.013 45.164 -11.701 -99.200 -91.000 TRP6 11 1.020 19.075 43.940 -9.675 -99.200 -91.000 TRP 30 1.040 16.861 19.482 -11.334 -99.200 -91.000 TRP6 30 1.020 18.590 19.743 -12.932 -99.200 -91.000 PHE 32 1.000 11.420 24.889 -15.781 -99.200 -91.000 HIS 45 0.900 25.618 41.097 -12.566 -99.200 -91.000 PHE 73 1.000 22.070 16.326 -6.067 -99.200 -91.000 TRP 78 1.040 22.901 28.369 -10.055 -99.200 -91.000 TRP6 78 1.020 22.732 30.669 -10.604 -99.200 -91.000 PHE 80 1.000 25.071 21.697 -18.650 -99.200 -91.000 TRP 81 1.040 25.476 30.190 -16.952 -99.200 -91.000 TRP6 81 1.020 25.698 31.858 -15.289 -99.200 -91.000 TYR 92 0.840 4.408 22.113 -25.100 -99.200 -91.000 HIS 95 0.900 7.095 26.689 -32.610 -99.200 -91.000 TYR 101 0.840 10.184 22.351 -19.688 -99.200 -91.000 HIS 108 0.900 2.587 22.737 -11.983 -99.200 -91.000 HIS 109 0.900 -0.302 20.200 -6.110 -99.200 -91.000 TYR 134 0.840 18.195 30.254 -32.054 -99.200 -91.000 TYR 138 0.840 23.589 22.468 -27.830 -99.200 -91.000 HIS 143 0.900 23.700 33.068 -24.404 -99.200 -91.000 PHE 144 1.000 30.421 28.288 -22.482 -99.200 -91.000 TYR 149 0.840 28.526 33.401 -6.184 -99.200 -91.000 TYR 163 0.840 20.937 46.986 -2.308 -99.200 -91.000 PHE 172 1.000 9.741 25.917 -0.366 -99.200 -91.000 TYR 175 0.840 7.121 20.040 5.993 -99.200 -91.000 PHE 178 1.000 4.840 26.296 -1.405 -99.200 -91.000 TYR 181 0.840 1.345 31.833 -0.949 -99.200 -91.000 TYR 186 0.840 4.186 27.592 3.625 -99.200 -91.000 HIS 188 0.900 5.095 22.358 7.955 -99.200 -91.000 HIS 197 0.900 9.415 23.506 -5.894 -99.200 -91.000 TRP 204 1.040 14.668 42.501 1.658 -99.200 -91.000 TRP6 204 1.020 16.567 42.538 0.245 -99.200 -91.000 TYR 212 0.840 7.336 39.774 1.874 -99.200 -91.000 TRP 213 1.040 13.846 34.742 2.560 -99.200 -91.000 TRP6 213 1.020 15.676 36.180 2.153 -99.200 -91.000 TRP 219 1.040 5.082 24.119 -9.014 -99.200 -91.000 TRP6 219 1.020 4.412 23.714 -6.780 -99.200 -91.000 TRP 223 1.040 0.685 26.981 -6.652 -99.200 -91.000 TRP6 223 1.020 2.358 28.314 -5.638 -99.200 -91.000 PHE 228 1.000 6.407 36.436 -9.304 -99.200 -91.000 PHE 229 1.000 6.992 30.409 -2.696 -99.200 -91.000 HIS 237 0.900 8.610 28.137 8.092 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dccA1 LEU 1 HA -0.29 -0.01 0.16 -0.75 4.35 3.46 2dccA1 LEU 1 HB2 -0.15 -0.08 -0.05 -0.04 1.64 1.32 2dccA1 LEU 1 HB3 -0.06 0.08 -0.10 -0.04 1.64 1.53 2dccA1 LEU 1 HG -0.33 0.04 -0.04 -0.04 1.64 1.27 2dccA1 LEU 1 HD13 -0.14 -0.02 -0.01 -0.04 0.93 0.72 2dccA1 LEU 1 HD23 -0.29 -0.02 -0.10 -0.04 0.89 0.43 2dccA1 PRO 2 HA 0.08 0.03 0.49 -0.51 4.44 4.53 2dccA1 PRO 2 HB2 0.12 0.01 0.13 -0.04 2.28 2.51 2dccA1 PRO 2 HB3 0.13 0.00 0.13 -0.04 2.02 2.24 2dccA1 PRO 2 HG2 0.41 0.01 -0.10 -0.04 2.03 2.30 2dccA1 PRO 2 HG3 0.41 0.03 0.07 -0.04 2.03 2.51 2dccA1 PRO 2 HD2 -0.03 0.08 0.11 -0.04 3.68 3.80 2dccA1 PRO 2 HD3 -0.09 0.12 0.11 -0.04 3.65 3.76 2dccA1 GLU 3 H 0.09 0.09 0.17 -0.55 8.60 8.40 2dccA1 GLU 3 HA 0.13 0.11 0.40 -0.75 4.29 4.18 2dccA1 GLU 3 HB2 0.04 0.02 0.12 -0.04 2.09 2.23 2dccA1 GLU 3 HB3 0.04 -0.03 0.06 -0.04 1.99 2.02 2dccA1 GLU 3 HG2 0.03 -0.05 -0.08 -0.04 2.34 2.20 2dccA1 GLU 3 HG3 0.02 0.02 0.03 -0.04 2.34 2.37 2dccA1 SER 4 H 0.06 0.13 -0.12 -0.55 8.46 7.99 2dccA1 SER 4 HA -0.26 0.23 0.66 -0.75 4.49 4.36 2dccA1 SER 4 HB2 -0.09 -0.03 -0.01 -0.04 3.95 3.77 2dccA1 SER 4 HB3 -0.16 0.05 0.13 -0.04 3.93 3.90 2dccA1 PHE 5 H -0.69 0.64 0.28 -0.55 8.34 8.02 2dccA1 PHE 5 HA -0.45 0.07 0.59 -0.75 4.62 4.08 2dccA1 PHE 5 HB2 -1.14 0.15 -0.24 -0.04 3.15 1.88 2dccA1 PHE 5 HB3 -2.62 -0.11 0.01 -0.04 3.06 0.30 2dccA1 PHE 5 HD2 -0.17 -0.05 -0.11 -0.04 7.28 6.90 2dccA1 PHE 5 HE2 -0.13 0.05 -0.10 -0.04 7.38 7.16 2dccA1 PHE 5 HZ -0.56 0.17 -0.05 -0.04 7.32 6.83 2dccA1 ASP 6 H -0.76 0.25 0.09 -0.55 8.40 7.43 2dccA1 ASP 6 HA -0.17 0.22 0.99 -0.75 4.63 4.91 2dccA1 ASP 6 HB2 -0.20 0.04 -0.05 -0.04 2.71 2.46 2dccA1 ASP 6 HB3 -0.27 -0.04 0.18 -0.04 2.70 2.54 2dccA1 ALA 7 H 0.02 0.72 0.27 -0.55 8.40 8.87 2dccA1 ALA 7 HA -0.04 0.06 0.38 -0.75 4.34 3.99 2dccA1 ALA 7 HB3 0.43 0.04 0.15 -0.04 1.41 1.98 2dccA1 ARG 8 H -0.03 0.03 -0.36 -0.55 8.46 7.55 2dccA1 ARG 8 HA 0.06 0.16 0.30 -0.75 4.34 4.11 2dccA1 ARG 8 HB2 -0.08 -0.10 -0.03 -0.04 1.90 1.65 2dccA1 ARG 8 HB3 -0.03 0.04 -0.08 -0.04 1.80 1.68 2dccA1 ARG 8 HG2 0.06 0.03 -0.38 -0.04 1.67 1.34 2dccA1 ARG 8 HG3 0.03 -0.05 -0.09 -0.04 1.67 1.52 2dccA1 ARG 8 HD2 -0.10 -0.01 -0.04 -0.04 3.22 3.04 2dccA1 ARG 8 HD3 -0.12 0.15 -0.03 -0.04 3.22 3.18 2dccA1 GLU 9 H -0.18 0.19 -0.21 -0.55 8.60 7.85 2dccA1 GLU 9 HA -0.10 0.14 0.56 -0.75 4.29 4.13 2dccA1 GLU 9 HB2 -0.26 0.03 0.08 -0.04 2.09 1.90 2dccA1 GLU 9 HB3 -0.16 -0.00 0.04 -0.04 1.99 1.82 2dccA1 GLU 9 HG2 -0.11 0.04 -0.05 -0.04 2.34 2.18 2dccA1 GLU 9 HG3 -0.14 -0.09 -0.02 -0.04 2.34 2.05 2dccA1 GLN 10 H -0.38 0.31 -0.07 -0.55 8.47 7.78 2dccA1 GLN 10 HA -0.43 0.05 0.52 -0.75 4.36 3.74 2dccA1 GLN 10 HB2 -0.97 0.04 0.05 -0.04 2.15 1.23 2dccA1 GLN 10 HB3 -1.09 0.05 0.06 -0.04 2.02 0.99 2dccA1 GLN 10 HG2 -0.78 -0.06 0.02 -0.04 2.40 1.53 2dccA1 GLN 10 HG3 -1.99 -0.06 -0.08 -0.04 2.39 0.22 2dccA1 GLN 10 HE21 -0.17 0.00 0.02 -0.04 6.97 6.78 2dccA1 GLN 10 HE22 -0.40 -0.11 0.01 -0.04 7.69 7.15 2dccA1 TRP 11 H 0.03 0.39 -0.35 -0.55 7.97 7.49 2dccA1 TRP 11 HA -0.05 0.16 0.85 -0.75 4.62 4.84 2dccA1 TRP 11 HB2 -0.03 0.11 0.18 -0.04 3.23 3.45 2dccA1 TRP 11 HB3 -0.02 -0.08 0.14 -0.04 3.23 3.22 2dccA1 TRP 11 HD1 -0.04 -0.04 0.06 -0.04 7.22 7.16 2dccA1 TRP 11 HE1 -0.06 0.02 0.02 -0.04 10.20 10.13 2dccA1 TRP 11 HE3 0.02 0.04 0.08 -0.04 7.59 7.70 2dccA1 TRP 11 HZ2 0.01 0.14 -0.10 -0.04 7.44 7.45 2dccA1 TRP 11 HZ3 0.33 -0.10 -0.01 -0.04 7.13 7.30 2dccA1 TRP 11 HH2 0.17 0.19 -0.17 -0.04 7.19 7.34 2dccA1 PRO 12 HA 0.03 0.16 0.39 -0.51 4.44 4.51 2dccA1 PRO 12 HB2 0.01 -0.02 -0.04 -0.04 2.28 2.19 2dccA1 PRO 12 HB3 -0.01 -0.02 0.09 -0.04 2.02 2.04 2dccA1 PRO 12 HG2 -0.04 -0.03 0.03 -0.04 2.03 1.95 2dccA1 PRO 12 HG3 -0.06 0.21 0.03 -0.04 2.03 2.17 2dccA1 PRO 12 HD2 0.01 0.04 0.04 -0.04 3.68 3.73 2dccA1 PRO 12 HD3 -0.09 0.24 -0.82 -0.04 3.65 2.94 2dccA1 ASN 13 H 0.10 0.12 -0.40 -0.55 8.53 7.81 2dccA1 ASN 13 HA 0.04 0.12 0.61 -0.75 4.76 4.78 2dccA1 ASN 13 HB2 0.08 0.05 0.01 -0.04 2.88 2.98 2dccA1 ASN 13 HB3 0.04 0.02 0.15 -0.04 2.79 2.96 2dccA1 ASN 13 HD21 0.02 -0.03 -0.03 -0.04 7.03 6.95 2dccA1 ASN 13 HD22 0.03 0.02 0.02 -0.04 7.74 7.76 2dccA1 CYS 14 H 0.09 0.46 -0.52 -0.55 8.50 7.98 2dccA1 CYS 14 HA 0.02 0.19 0.89 -0.75 4.58 4.92 2dccA1 CYS 14 HB2 0.08 0.14 0.20 -0.04 2.97 3.35 2dccA1 CYS 14 HB3 -0.02 -0.10 0.14 -0.04 2.97 2.95 2dccA1 PRO 15 HA 0.04 0.10 0.43 -0.51 4.44 4.50 2dccA1 PRO 15 HB2 0.02 -0.02 -0.02 -0.04 2.28 2.22 2dccA1 PRO 15 HB3 0.03 0.07 0.06 -0.04 2.02 2.14 2dccA1 PRO 15 HG2 0.01 -0.03 -0.01 -0.04 2.03 1.96 2dccA1 PRO 15 HG3 0.02 0.05 0.00 -0.04 2.03 2.06 2dccA1 PRO 15 HD2 0.01 0.22 0.11 -0.04 3.68 3.98 2dccA1 PRO 15 HD3 0.03 0.19 -0.22 -0.04 3.65 3.61 2dccA1 THR 16 H 0.00 0.19 -0.33 -0.55 8.28 7.59 2dccA1 THR 16 HA 0.00 0.02 0.37 -0.75 4.39 4.03 2dccA1 THR 16 HB -0.05 0.01 0.01 -0.04 4.32 4.25 2dccA1 THR 16 HG23 -0.05 0.01 -0.07 -0.04 1.22 1.07 2dccA1 ILE 17 H 0.03 0.40 -0.32 -0.55 8.25 7.81 2dccA1 ILE 17 HA 0.06 0.04 0.33 -0.75 4.18 3.86 2dccA1 ILE 17 HB 0.09 0.15 0.05 -0.04 1.89 2.14 2dccA1 ILE 17 HG12 0.03 -0.06 0.05 -0.04 1.49 1.47 2dccA1 ILE 17 HG13 0.02 -0.09 0.09 -0.04 1.21 1.19 2dccA1 ILE 17 HG23 0.15 -0.03 -0.23 -0.04 0.93 0.77 2dccA1 ILE 17 HD13 0.13 0.06 0.08 -0.04 0.88 1.11 2dccA1 LYS 18 H 0.08 0.28 -0.37 -0.55 8.42 7.86 2dccA1 LYS 18 HA 0.21 0.05 0.55 -0.75 4.32 4.37 2dccA1 LYS 18 HB2 0.08 0.13 0.05 -0.04 1.87 2.09 2dccA1 LYS 18 HB3 0.10 -0.06 0.07 -0.04 1.79 1.85 2dccA1 LYS 18 HG2 0.03 -0.08 -0.03 -0.04 1.46 1.33 2dccA1 LYS 18 HG3 0.05 0.03 -0.02 -0.04 1.46 1.48 2dccA1 LYS 18 HD2 0.04 0.01 0.02 -0.04 1.69 1.71 2dccA1 LYS 18 HD3 0.03 -0.05 -0.01 -0.04 1.68 1.60 2dccA1 LYS 18 HE2 -0.01 -0.09 -0.07 -0.04 2.99 2.78 2dccA1 LYS 18 HE3 0.02 0.16 -0.02 -0.04 2.99 3.11 2dccA1 GLU 19 H 0.08 0.25 -0.36 -0.55 8.60 8.03 2dccA1 GLU 19 HA 0.08 0.01 0.47 -0.75 4.29 4.10 2dccA1 GLU 19 HB2 0.01 0.21 0.11 -0.04 2.09 2.38 2dccA1 GLU 19 HB3 0.01 -0.10 -0.09 -0.04 1.99 1.78 2dccA1 GLU 19 HG2 0.03 -0.04 -0.02 -0.04 2.34 2.27 2dccA1 GLU 19 HG3 0.03 0.19 0.01 -0.04 2.34 2.54 2dccA1 ILE 20 H 0.02 0.17 0.17 -0.55 8.25 8.05 2dccA1 ILE 20 HA -0.15 0.20 0.83 -0.75 4.18 4.32 2dccA1 ILE 20 HB -0.02 -0.10 0.08 -0.04 1.89 1.81 2dccA1 ILE 20 HG12 -0.22 0.07 -0.29 -0.04 1.49 1.01 2dccA1 ILE 20 HG13 -0.32 0.15 0.04 -0.04 1.21 1.05 2dccA1 ILE 20 HG23 -0.07 0.06 -0.20 -0.04 0.93 0.68 2dccA1 ILE 20 HD13 -1.22 0.06 -0.03 -0.04 0.88 -0.35 2dccA1 ARG 21 H -0.05 0.21 0.09 -0.55 8.46 8.15 2dccA1 ARG 21 HA 0.02 0.19 0.85 -0.75 4.34 4.65 2dccA1 ARG 21 HB2 0.14 -0.00 -0.04 -0.04 1.90 1.95 2dccA1 ARG 21 HB3 0.15 -0.08 0.08 -0.04 1.80 1.91 2dccA1 ARG 21 HG2 0.01 0.02 -0.18 -0.04 1.67 1.48 2dccA1 ARG 21 HG3 0.01 0.08 -0.15 -0.04 1.67 1.56 2dccA1 ARG 21 HD2 0.05 -0.03 -0.07 -0.04 3.22 3.13 2dccA1 ARG 21 HD3 -0.02 -0.04 -0.07 -0.04 3.22 3.05 2dccA1 ASP 22 H -0.03 0.23 0.09 -0.55 8.40 8.14 2dccA1 ASP 22 HA -0.13 0.23 0.74 -0.75 4.63 4.71 2dccA1 ASP 22 HB2 0.05 0.00 -0.12 -0.04 2.71 2.60 2dccA1 ASP 22 HB3 0.05 0.03 0.16 -0.04 2.70 2.89 2dccA1 GLN 23 H -0.41 0.66 0.25 -0.55 8.47 8.42 2dccA1 GLN 23 HA -1.20 0.02 0.44 -0.75 4.36 2.87 2dccA1 GLN 23 HB2 -0.39 -0.09 0.08 -0.04 2.15 1.71 2dccA1 GLN 23 HB3 -1.03 -0.06 0.09 -0.04 2.02 0.98 2dccA1 GLN 23 HG2 -0.05 0.11 0.16 -0.04 2.40 2.57 2dccA1 GLN 23 HG3 -0.01 0.28 -0.11 -0.04 2.39 2.51 2dccA1 GLN 23 HE21 0.19 -0.17 0.09 -0.04 6.97 7.03 2dccA1 GLN 23 HE22 0.05 0.57 0.22 -0.04 7.69 8.50 2dccA1 GLY 24 H 0.07 -0.08 -0.38 -0.55 8.43 7.49 2dccA1 GLY 24 HA2 -0.02 -0.01 0.19 -0.51 4.01 3.66 2dccA1 GLY 24 HA3 0.04 0.20 0.23 -0.51 4.01 3.97 2dccA1 SER 25 H -0.09 0.24 -0.03 -0.55 8.46 8.04 2dccA1 SER 25 HA -0.12 0.02 0.41 -0.75 4.49 4.05 2dccA1 SER 25 HB2 -0.10 0.07 0.10 -0.04 3.95 3.98 2dccA1 SER 25 HB3 -0.11 0.26 -0.31 -0.04 3.93 3.74 2dccA1 CYS 26 H -0.01 0.48 -0.17 -0.55 8.50 8.25 2dccA1 CYS 26 HA 0.02 0.14 0.56 -0.75 4.58 4.54 2dccA1 CYS 26 HB2 0.02 0.13 -0.17 -0.04 2.97 2.91 2dccA1 CYS 26 HB3 0.09 0.16 -0.19 -0.04 2.97 2.99 2dccA1 GLY 27 H 0.06 0.55 0.25 -0.55 8.43 8.74 2dccA1 GLY 27 HA2 0.09 0.03 0.55 -0.51 4.01 4.17 2dccA1 GLY 27 HA3 0.09 0.13 0.41 -0.51 4.01 4.14 2dccA1 SER 28 H 0.08 0.68 -0.22 -0.55 8.46 8.46 2dccA1 SER 28 HA -0.05 0.23 0.74 -0.75 4.49 4.66 2dccA1 SER 28 HB2 -0.11 -0.10 0.11 -0.04 3.95 3.80 2dccA1 SER 28 HB3 0.08 0.05 -0.15 -0.04 3.93 3.86 2dccA1 CYS 29 H 0.13 0.22 -0.22 -0.55 8.50 8.07 2dccA1 CYS 29 HA -0.01 0.06 0.40 -0.75 4.58 4.28 2dccA1 CYS 29 HB2 -0.19 0.35 0.19 -0.04 2.97 3.28 2dccA1 CYS 29 HB3 0.27 0.05 0.16 -0.04 2.97 3.42 2dccA1 TRP 30 H 0.26 0.15 -0.26 -0.55 7.97 7.58 2dccA1 TRP 30 HA -0.01 0.06 0.30 -0.75 4.62 4.22 2dccA1 TRP 30 HB2 -0.01 0.00 -0.35 -0.04 3.23 2.82 2dccA1 TRP 30 HB3 -0.05 0.07 -0.05 -0.04 3.23 3.16 2dccA1 TRP 30 HD1 -0.04 0.04 0.06 -0.04 7.22 7.24 2dccA1 TRP 30 HE1 -0.03 0.55 -0.07 -0.04 10.20 10.62 2dccA1 TRP 30 HE3 -0.01 -0.03 -0.45 -0.04 7.59 7.06 2dccA1 TRP 30 HZ2 -0.05 0.02 -0.03 -0.04 7.44 7.34 2dccA1 TRP 30 HZ3 -0.09 0.02 -0.17 -0.04 7.13 6.85 2dccA1 TRP 30 HH2 -0.14 0.20 -0.14 -0.04 7.19 7.07 2dccA1 ALA 31 H -1.51 0.20 -0.35 -0.55 8.40 6.18 2dccA1 ALA 31 HA -0.69 0.08 0.42 -0.75 4.34 3.40 2dccA1 ALA 31 HB3 -1.44 0.04 0.00 -0.04 1.41 -0.03 2dccA1 PHE 32 H -0.12 0.46 -0.07 -0.55 8.34 8.05 2dccA1 PHE 32 HA -0.32 0.03 0.42 -0.75 4.62 4.00 2dccA1 PHE 32 HB2 -0.23 0.04 0.12 -0.04 3.15 3.03 2dccA1 PHE 32 HB3 -0.22 0.02 -0.09 -0.04 3.06 2.73 2dccA1 PHE 32 HD2 -0.29 0.12 -0.06 -0.04 7.28 7.00 2dccA1 PHE 32 HE2 -0.41 -0.00 -0.09 -0.04 7.38 6.84 2dccA1 PHE 32 HZ -2.02 0.05 -0.07 -0.04 7.32 5.23 2dccA1 GLY 33 H -0.04 0.69 -0.09 -0.55 8.43 8.43 2dccA1 GLY 33 HA2 -0.04 0.02 0.19 -0.51 4.01 3.68 2dccA1 GLY 33 HA3 -0.01 0.07 0.10 -0.51 4.01 3.66 2dccA1 ALA 34 H -0.13 0.22 -0.60 -0.55 8.40 7.36 2dccA1 ALA 34 HA -0.17 0.07 0.40 -0.75 4.34 3.88 2dccA1 ALA 34 HB3 -0.40 0.03 0.02 -0.04 1.41 1.02 2dccA1 VAL 35 H -0.44 0.64 0.04 -0.55 8.24 7.94 2dccA1 VAL 35 HA -0.58 0.04 0.28 -0.75 4.13 3.11 2dccA1 VAL 35 HB -0.40 0.05 -0.22 -0.04 2.12 1.51 2dccA1 VAL 35 HG13 -0.42 0.03 -0.13 -0.04 0.97 0.41 2dccA1 VAL 35 HG23 -0.56 0.02 -0.05 -0.04 0.95 0.31 2dccA1 GLU 36 H -0.26 0.53 -0.39 -0.55 8.60 7.93 2dccA1 GLU 36 HA -0.18 0.02 0.43 -0.75 4.29 3.81 2dccA1 GLU 36 HB2 -0.09 0.09 0.06 -0.04 2.09 2.10 2dccA1 GLU 36 HB3 -0.07 0.04 -0.06 -0.04 1.99 1.86 2dccA1 GLU 36 HG2 -0.07 -0.04 -0.06 -0.04 2.34 2.13 2dccA1 GLU 36 HG3 -0.14 -0.03 -0.00 -0.04 2.34 2.13 2dccA1 ALA 37 H -0.12 0.45 -0.14 -0.55 8.40 8.04 2dccA1 ALA 37 HA -0.00 0.02 0.37 -0.75 4.34 3.97 2dccA1 ALA 37 HB3 0.25 0.07 -0.05 -0.04 1.41 1.64 2dccA1 ILE 38 H -0.56 0.56 -0.25 -0.55 8.25 7.46 2dccA1 ILE 38 HA -0.66 0.07 0.41 -0.75 4.18 3.24 2dccA1 ILE 38 HB -0.89 0.00 0.04 -0.04 1.89 1.00 2dccA1 ILE 38 HG12 -2.35 -0.02 -0.09 -0.04 1.49 -1.01 2dccA1 ILE 38 HG13 -1.98 0.11 -0.02 -0.04 1.21 -0.72 2dccA1 ILE 38 HG23 -1.52 -0.01 -0.18 -0.04 0.93 -0.82 2dccA1 ILE 38 HD13 -1.45 -0.06 -0.27 -0.04 0.88 -0.93 2dccA1 SER 39 H -0.33 0.51 -0.23 -0.55 8.46 7.86 2dccA1 SER 39 HA -0.22 0.04 0.47 -0.75 4.49 4.03 2dccA1 SER 39 HB2 -0.16 0.16 0.22 -0.04 3.95 4.13 2dccA1 SER 39 HB3 -0.14 -0.04 0.15 -0.04 3.93 3.86 2dccA1 ASP 40 H -0.13 0.46 -0.24 -0.55 8.40 7.94 2dccA1 ASP 40 HA -0.09 -0.09 0.37 -0.75 4.63 4.08 2dccA1 ASP 40 HB2 -0.06 0.22 0.20 -0.04 2.71 3.03 2dccA1 ASP 40 HB3 -0.10 -0.04 0.06 -0.04 2.70 2.58 2dccA1 ARG 41 H -0.08 0.57 -0.07 -0.55 8.46 8.33 2dccA1 ARG 41 HA -0.02 0.03 0.53 -0.75 4.34 4.13 2dccA1 ARG 41 HB2 0.05 -0.01 0.18 -0.04 1.90 2.08 2dccA1 ARG 41 HB3 0.25 -0.03 0.13 -0.04 1.80 2.11 2dccA1 ARG 41 HG2 0.10 0.18 0.18 -0.04 1.67 2.08 2dccA1 ARG 41 HG3 0.07 0.11 0.15 -0.04 1.67 1.95 2dccA1 ARG 41 HD2 0.39 -0.16 0.03 -0.04 3.22 3.44 2dccA1 ARG 41 HD3 0.23 0.09 0.16 -0.04 3.22 3.66 2dccA1 ILE 42 H -0.05 0.53 -0.18 -0.55 8.25 8.01 2dccA1 ILE 42 HA 0.16 0.05 0.40 -0.75 4.18 4.04 2dccA1 ILE 42 HB -0.06 0.05 0.16 -0.04 1.89 2.00 2dccA1 ILE 42 HG12 0.01 0.18 0.04 -0.04 1.49 1.68 2dccA1 ILE 42 HG13 0.01 -0.12 -0.06 -0.04 1.21 1.00 2dccA1 ILE 42 HG23 0.03 0.03 -0.16 -0.04 0.93 0.79 2dccA1 ILE 42 HD13 0.47 -0.01 -0.03 -0.04 0.88 1.26 2dccA1 CYS 43 H -0.06 0.28 -0.22 -0.55 8.50 7.96 2dccA1 CYS 43 HA -0.02 0.39 0.43 -0.75 4.58 4.64 2dccA1 CYS 43 HB2 -0.04 -0.11 0.18 -0.04 2.97 2.96 2dccA1 CYS 43 HB3 -0.09 0.09 0.21 -0.04 2.97 3.14 2dccA1 ILE 44 H -0.19 0.50 -0.02 -0.55 8.25 7.98 2dccA1 ILE 44 HA -0.34 -0.07 0.41 -0.75 4.18 3.42 2dccA1 ILE 44 HB -0.49 0.08 0.17 -0.04 1.89 1.62 2dccA1 ILE 44 HG12 -1.69 -0.10 0.03 -0.04 1.49 -0.31 2dccA1 ILE 44 HG13 -0.54 0.12 0.11 -0.04 1.21 0.86 2dccA1 ILE 44 HG23 -1.04 -0.02 -0.14 -0.04 0.93 -0.31 2dccA1 ILE 44 HD13 -1.04 -0.03 -0.09 -0.04 0.88 -0.31 2dccA1 HIS 45 H 0.02 0.78 -0.17 -0.55 8.41 8.50 2dccA1 HIS 45 HA 0.03 0.05 0.92 -0.75 4.63 4.87 2dccA1 HIS 45 HB2 0.07 0.10 0.23 -0.04 3.26 3.63 2dccA1 HIS 45 HB3 0.06 -0.04 0.15 -0.04 3.20 3.32 2dccA1 HIS 45 HD2 -0.00 0.14 0.20 -0.04 6.97 7.26 2dccA1 HIS 45 HE1 0.08 -0.00 0.04 -0.04 7.75 7.83 2dccA1 SER 46 H 0.02 -0.08 -0.24 -0.55 8.46 7.62 2dccA1 SER 46 HA 0.06 -0.12 0.16 -0.75 4.49 3.84 2dccA1 SER 46 HB2 0.07 -0.19 0.15 -0.04 3.95 3.94 2dccA1 SER 46 HB3 0.10 0.30 0.41 -0.04 3.93 4.70 2dccA1 ASN 47 H 0.02 -0.07 0.03 -0.55 8.53 7.97 2dccA1 ASN 47 HA 0.03 0.28 1.43 -0.75 4.76 5.74 2dccA1 ASN 47 HB2 -0.01 0.65 0.21 -0.04 2.88 3.68 2dccA1 ASN 47 HB3 0.04 -0.09 0.19 -0.04 2.79 2.88 2dccA1 ASN 47 HD21 0.06 -0.10 0.02 -0.04 7.03 6.97 2dccA1 ASN 47 HD22 0.08 -0.03 0.06 -0.04 7.74 7.80 2dccA1 VAL 50 HA 0.03 -0.15 0.23 -0.75 4.13 3.49 2dccA1 VAL 50 HB 0.06 -0.09 -0.04 -0.04 2.12 2.00 2dccA1 VAL 50 HG13 0.06 0.00 0.09 -0.04 0.97 1.08 2dccA1 VAL 50 HG23 0.08 0.00 -0.14 -0.04 0.95 0.86 2dccA1 ASN 51 H 0.02 0.08 0.09 -0.55 8.53 8.17 2dccA1 ASN 51 HA -0.02 0.22 0.95 -0.75 4.76 5.16 2dccA1 ASN 51 HB2 0.00 -0.05 0.15 -0.04 2.88 2.94 2dccA1 ASN 51 HB3 -0.01 -0.09 -0.03 -0.04 2.79 2.62 2dccA1 ASN 51 HD21 0.01 0.23 0.08 -0.04 7.03 7.31 2dccA1 ASN 51 HD22 0.01 -0.12 0.02 -0.04 7.74 7.61 2dccA1 VAL 52 H -0.08 0.33 0.09 -0.55 8.24 8.04 2dccA1 VAL 52 HA -0.08 0.11 0.89 -0.75 4.13 4.30 2dccA1 VAL 52 HB -0.23 0.08 -0.22 -0.04 2.12 1.70 2dccA1 VAL 52 HG13 -0.26 0.03 -0.06 -0.04 0.97 0.64 2dccA1 VAL 52 HG23 -0.38 -0.03 -0.38 -0.04 0.95 0.12 2dccA1 GLU 53 H -0.08 0.14 0.00 -0.55 8.60 8.11 2dccA1 GLU 53 HA -0.11 0.13 0.60 -0.75 4.29 4.15 2dccA1 GLU 53 HB2 -0.07 -0.10 0.02 -0.04 2.09 1.89 2dccA1 GLU 53 HB3 -0.09 0.16 -0.19 -0.04 1.99 1.83 2dccA1 GLU 53 HG2 -0.04 0.02 -0.08 -0.04 2.34 2.19 2dccA1 GLU 53 HG3 -0.04 -0.08 -0.05 -0.04 2.34 2.13 2dccA1 VAL 54 H -0.21 0.26 0.07 -0.55 8.24 7.81 2dccA1 VAL 54 HA -0.21 0.10 0.38 -0.75 4.13 3.65 2dccA1 VAL 54 HB -0.33 0.07 0.09 -0.04 2.12 1.91 2dccA1 VAL 54 HG13 -0.32 0.01 -0.18 -0.04 0.97 0.43 2dccA1 VAL 54 HG23 -0.32 0.04 -0.12 -0.04 0.95 0.50 2dccA1 SER 55 H -0.15 0.63 0.21 -0.55 8.46 8.61 2dccA1 SER 55 HA -0.16 0.21 0.44 -0.75 4.49 4.23 2dccA1 SER 55 HB2 -0.09 0.13 -0.57 -0.04 3.95 3.38 2dccA1 SER 55 HB3 -0.07 -0.00 0.04 -0.04 3.93 3.85 2dccA1 ALA 56 H -0.31 0.30 0.18 -0.55 8.40 8.03 2dccA1 ALA 56 HA -0.55 0.10 0.40 -0.75 4.34 3.53 2dccA1 ALA 56 HB3 -1.16 0.01 0.01 -0.04 1.41 0.24 2dccA1 GLU 57 H -0.04 0.19 -0.19 -0.55 8.60 8.02 2dccA1 GLU 57 HA 0.08 0.02 0.32 -0.75 4.29 3.96 2dccA1 GLU 57 HB2 0.10 -0.03 -0.13 -0.04 2.09 2.00 2dccA1 GLU 57 HB3 0.02 0.13 -0.08 -0.04 1.99 2.02 2dccA1 GLU 57 HG2 -0.00 0.12 -0.11 -0.04 2.34 2.30 2dccA1 GLU 57 HG3 0.00 -0.01 -0.17 -0.04 2.34 2.13 2dccA1 ASP 58 H -0.03 0.14 -0.34 -0.55 8.40 7.62 2dccA1 ASP 58 HA 0.09 0.07 0.32 -0.75 4.63 4.35 2dccA1 ASP 58 HB2 0.05 0.01 0.06 -0.04 2.71 2.78 2dccA1 ASP 58 HB3 0.04 0.11 0.04 -0.04 2.70 2.85 2dccA1 MET 59 H -0.12 0.36 -0.27 -0.55 8.47 7.90 2dccA1 MET 59 HA -0.19 0.07 0.34 -0.75 4.52 3.99 2dccA1 MET 59 HB2 -0.19 0.07 0.04 -0.04 2.15 2.04 2dccA1 MET 59 HB3 -0.36 0.03 0.12 -0.04 2.03 1.78 2dccA1 MET 59 HG2 -0.39 -0.01 -0.00 -0.04 2.63 2.19 2dccA1 MET 59 HG3 -0.39 -0.05 -0.30 -0.04 2.56 1.78 2dccA1 MET 59 HE3 -0.13 0.02 -0.12 -0.04 2.10 1.82 2dccA1 LEU 60 H -0.23 0.71 -0.08 -0.55 8.37 8.23 2dccA1 LEU 60 HA -0.13 -0.07 0.30 -0.75 4.35 3.69 2dccA1 LEU 60 HB2 -0.15 0.20 0.10 -0.04 1.64 1.74 2dccA1 LEU 60 HB3 0.01 0.07 0.02 -0.04 1.64 1.69 2dccA1 LEU 60 HG -0.07 -0.08 -0.07 -0.04 1.64 1.38 2dccA1 LEU 60 HD13 0.18 0.00 -0.10 -0.04 0.93 0.97 2dccA1 LEU 60 HD23 0.20 -0.00 -0.19 -0.04 0.89 0.86 2dccA1 THR 61 H -0.02 0.59 -0.24 -0.55 8.28 8.07 2dccA1 THR 61 HA 0.04 0.13 0.75 -0.75 4.39 4.55 2dccA1 THR 61 HB 0.00 -0.06 -0.54 -0.04 4.32 3.68 2dccA1 THR 61 HG23 0.00 0.01 -0.15 -0.04 1.22 1.04 2dccA1 CYS 62 H -0.05 0.58 -0.03 -0.55 8.50 8.46 2dccA1 CYS 62 HA 0.02 0.19 0.96 -0.75 4.58 4.98 2dccA1 CYS 62 HB2 0.18 0.20 0.06 -0.04 2.97 3.37 2dccA1 CYS 62 HB3 0.24 -0.02 0.04 -0.04 2.97 3.19 2dccA1 CYS 63 H -0.33 0.36 -0.10 -0.55 8.50 7.88 2dccA1 CYS 63 HA -0.80 0.08 0.41 -0.75 4.58 3.52 2dccA1 CYS 63 HB2 -0.82 0.05 0.09 -0.04 2.97 2.24 2dccA1 CYS 63 HB3 -0.10 0.01 0.04 -0.04 2.97 2.88 2dccA1 GLY 64 H -0.04 0.13 -0.23 -0.55 8.43 7.74 2dccA1 GLY 64 HA2 -0.01 0.08 0.21 -0.51 4.01 3.78 2dccA1 GLY 64 HA3 0.01 0.13 0.51 -0.51 4.01 4.15 2dccA1 GLY 65 H 0.00 0.16 0.16 -0.55 8.43 8.21 2dccA1 GLY 65 HA2 -0.02 0.29 0.43 -0.51 4.01 4.19 2dccA1 GLY 65 HA3 0.00 0.04 0.36 -0.51 4.01 3.90 2dccA1 GLU 66 H 0.03 0.20 -0.29 -0.55 8.60 8.00 2dccA1 GLU 66 HA 0.03 0.03 0.34 -0.75 4.29 3.94 2dccA1 GLU 66 HB2 0.08 -0.00 0.07 -0.04 2.09 2.19 2dccA1 GLU 66 HB3 0.10 0.09 -0.08 -0.04 1.99 2.06 2dccA1 GLU 66 HG2 0.06 -0.04 0.06 -0.04 2.34 2.38 2dccA1 GLU 66 HG3 0.11 0.02 -0.01 -0.04 2.34 2.42 2dccA1 CYS 67 H -0.06 0.48 -0.54 -0.55 8.50 7.83 2dccA1 CYS 67 HA -0.00 0.11 0.82 -0.75 4.58 4.75 2dccA1 CYS 67 HB2 -0.31 0.13 -0.13 -0.04 2.97 2.61 2dccA1 CYS 67 HB3 -0.85 -0.14 -0.02 -0.04 2.97 1.92 2dccA1 GLY 68 H -0.07 0.45 -0.15 -0.55 8.43 8.12 2dccA1 GLY 68 HA2 0.01 0.04 0.27 -0.51 4.01 3.81 2dccA1 GLY 68 HA3 -0.67 0.07 1.10 -0.51 4.01 4.00 2dccA1 ASP 69 H -0.47 0.77 0.23 -0.55 8.40 8.39 2dccA1 ASP 69 HA -0.10 0.16 0.87 -0.75 4.63 4.82 2dccA1 ASP 69 HB2 -0.11 -0.02 -0.22 -0.04 2.71 2.32 2dccA1 ASP 69 HB3 -0.11 0.05 0.01 -0.04 2.70 2.60 2dccA1 GLY 70 H -0.06 0.15 -0.14 -0.55 8.43 7.84 2dccA1 GLY 70 HA2 0.46 0.17 0.31 -0.51 4.01 4.43 2dccA1 GLY 70 HA3 0.14 0.01 0.37 -0.51 4.01 4.03 2dccA1 CYS 71 H 0.11 0.14 0.19 -0.55 8.50 8.39 2dccA1 CYS 71 HA 0.18 0.01 0.22 -0.75 4.58 4.24 2dccA1 CYS 71 HB2 0.05 0.03 0.05 -0.04 2.97 3.06 2dccA1 CYS 71 HB3 0.05 -0.01 0.15 -0.04 2.97 3.11 2dccA1 ASN 72 H 0.06 0.62 -0.33 -0.55 8.53 8.34 2dccA1 ASN 72 HA 0.02 0.10 0.82 -0.75 4.76 4.94 2dccA1 ASN 72 HB2 -0.03 0.19 0.15 -0.04 2.88 3.15 2dccA1 ASN 72 HB3 -0.03 -0.06 0.20 -0.04 2.79 2.85 2dccA1 ASN 72 HD21 -0.00 -0.04 0.04 -0.04 7.03 6.98 2dccA1 ASN 72 HD22 -0.01 0.05 0.07 -0.04 7.74 7.81 2dccA1 GLY 73 H 0.15 0.37 -0.40 -0.55 8.43 7.99 2dccA1 GLY 73 HA2 0.13 0.03 0.40 -0.51 4.01 4.06 2dccA1 GLY 73 HA3 -0.11 0.17 0.88 -0.51 4.01 4.44 2dccA1 GLY 74 H -0.37 0.15 0.21 -0.55 8.43 7.87 2dccA1 GLY 74 HA2 -1.23 0.08 0.83 -0.51 4.01 3.18 2dccA1 GLY 74 HA3 -2.47 0.04 0.33 -0.51 4.01 1.40 2dccA1 PHE 75 H -0.59 0.76 0.24 -0.55 8.34 8.20 2dccA1 PHE 75 HA -0.04 0.24 1.01 -0.75 4.62 5.08 2dccA1 PHE 75 HB2 -0.08 -0.00 0.13 -0.04 3.15 3.16 2dccA1 PHE 75 HB3 -0.03 -0.04 0.02 -0.04 3.06 2.97 2dccA1 PHE 75 HD2 -0.12 0.02 -0.25 -0.04 7.28 6.89 2dccA1 PHE 75 HE2 -0.10 0.02 -0.10 -0.04 7.38 7.16 2dccA1 PHE 75 HZ -0.08 0.01 -0.09 -0.04 7.32 7.11 2dccA1 PRO 76 HA 0.38 0.12 0.39 -0.51 4.44 4.82 2dccA1 PRO 76 HB2 0.15 0.03 0.06 -0.04 2.28 2.48 2dccA1 PRO 76 HB3 0.24 0.09 0.01 -0.04 2.02 2.32 2dccA1 PRO 76 HG2 0.12 0.09 -0.01 -0.04 2.03 2.19 2dccA1 PRO 76 HG3 0.21 0.01 0.05 -0.04 2.03 2.25 2dccA1 PRO 76 HD2 0.18 0.11 0.20 -0.04 3.68 4.12 2dccA1 PRO 76 HD3 0.14 0.27 0.18 -0.04 3.65 4.20 2dccA1 SER 77 H 0.17 0.15 -0.16 -0.55 8.46 8.08 2dccA1 SER 77 HA 0.18 0.09 0.31 -0.75 4.49 4.32 2dccA1 SER 77 HB2 0.07 0.05 -0.04 -0.04 3.95 3.98 2dccA1 SER 77 HB3 0.05 0.04 0.00 -0.04 3.93 3.98 2dccA1 GLY 78 H 0.22 0.14 -0.38 -0.55 8.43 7.86 2dccA1 GLY 78 HA2 0.16 0.05 0.39 -0.51 4.01 4.10 2dccA1 GLY 78 HA3 0.16 0.16 0.34 -0.51 4.01 4.16 2dccA1 ALA 79 H 0.34 0.41 -0.19 -0.55 8.40 8.41 2dccA1 ALA 79 HA 0.33 0.02 0.36 -0.75 4.34 4.29 2dccA1 ALA 79 HB3 0.33 0.02 0.02 -0.04 1.41 1.74 2dccA1 TRP 80 H 0.60 0.42 -0.11 -0.55 7.97 8.33 2dccA1 TRP 80 HA 0.26 0.05 0.37 -0.75 4.62 4.54 2dccA1 TRP 80 HB2 0.09 0.06 0.06 -0.04 3.23 3.40 2dccA1 TRP 80 HB3 0.18 0.03 -0.00 -0.04 3.23 3.40 2dccA1 TRP 80 HD1 0.07 0.33 -0.03 -0.04 7.22 7.55 2dccA1 TRP 80 HE1 -0.03 -0.05 -0.09 -0.04 10.20 9.98 2dccA1 TRP 80 HE3 0.29 0.03 -0.24 -0.04 7.59 7.62 2dccA1 TRP 80 HZ2 -0.12 0.00 -0.02 -0.04 7.44 7.26 2dccA1 TRP 80 HZ3 -0.07 0.19 -0.07 -0.04 7.13 7.14 2dccA1 TRP 80 HH2 -0.17 0.17 -0.12 -0.04 7.19 7.02 2dccA1 ASN 81 H 0.34 0.38 -0.43 -0.55 8.53 8.27 2dccA1 ASN 81 HA 0.21 0.03 0.39 -0.75 4.76 4.62 2dccA1 ASN 81 HB2 0.21 0.21 0.16 -0.04 2.88 3.42 2dccA1 ASN 81 HB3 0.16 -0.05 -0.05 -0.04 2.79 2.80 2dccA1 ASN 81 HD21 0.08 -0.05 -0.06 -0.04 7.03 6.96 2dccA1 ASN 81 HD22 0.10 -0.00 -0.02 -0.04 7.74 7.77 2dccA1 PHE 82 H 0.37 0.47 -0.19 -0.55 8.34 8.45 2dccA1 PHE 82 HA 0.11 -0.02 0.40 -0.75 4.62 4.36 2dccA1 PHE 82 HB2 0.14 0.01 0.09 -0.04 3.15 3.34 2dccA1 PHE 82 HB3 0.13 0.18 0.10 -0.04 3.06 3.43 2dccA1 PHE 82 HD2 0.07 -0.01 -0.11 -0.04 7.28 7.20 2dccA1 PHE 82 HE2 0.05 0.03 -0.16 -0.04 7.38 7.26 2dccA1 PHE 82 HZ 0.09 -0.02 -0.20 -0.04 7.32 7.15 2dccA1 TRP 83 H 0.38 0.35 -0.39 -0.55 7.97 7.77 2dccA1 TRP 83 HA -0.18 0.03 0.30 -0.75 4.62 4.01 2dccA1 TRP 83 HB2 -0.15 -0.02 0.00 -0.04 3.23 3.02 2dccA1 TRP 83 HB3 -0.02 0.23 0.09 -0.04 3.23 3.49 2dccA1 TRP 83 HD1 -0.17 0.02 0.09 -0.04 7.22 7.12 2dccA1 TRP 83 HE1 -0.05 0.05 -0.36 -0.04 10.20 9.81 2dccA1 TRP 83 HE3 0.19 0.05 -0.08 -0.04 7.59 7.71 2dccA1 TRP 83 HZ2 0.01 0.08 -0.14 -0.04 7.44 7.35 2dccA1 TRP 83 HZ3 0.37 -0.07 -0.40 -0.04 7.13 6.99 2dccA1 TRP 83 HH2 0.10 0.08 -0.35 -0.04 7.19 6.98 2dccA1 THR 84 H 0.13 0.35 -0.30 -0.55 8.28 7.91 2dccA1 THR 84 HA -0.24 0.16 0.67 -0.75 4.39 4.22 2dccA1 THR 84 HB -0.06 0.01 -0.08 -0.04 4.32 4.15 2dccA1 THR 84 HG23 -0.03 -0.02 -0.30 -0.04 1.22 0.83 2dccA1 LYS 85 H 0.01 0.39 -0.09 -0.55 8.42 8.17 2dccA1 LYS 85 HA 0.03 0.13 0.71 -0.75 4.32 4.44 2dccA1 LYS 85 HB2 0.05 -0.02 0.03 -0.04 1.87 1.90 2dccA1 LYS 85 HB3 0.01 -0.04 0.11 -0.04 1.79 1.83 2dccA1 LYS 85 HG2 0.03 0.01 -0.20 -0.04 1.46 1.26 2dccA1 LYS 85 HG3 0.03 -0.01 0.02 -0.04 1.46 1.46 2dccA1 LYS 85 HD2 0.06 -0.02 -0.03 -0.04 1.69 1.65 2dccA1 LYS 85 HD3 0.09 -0.01 -0.05 -0.04 1.68 1.67 2dccA1 LYS 85 HE2 0.05 0.00 -0.03 -0.04 2.99 2.97 2dccA1 LYS 85 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.96 2dccA1 LYS 86 H -0.36 0.50 0.18 -0.55 8.42 8.17 2dccA1 LYS 86 HA -0.02 0.14 0.88 -0.75 4.32 4.56 2dccA1 LYS 86 HB2 -1.47 0.08 0.05 -0.04 1.87 0.49 2dccA1 LYS 86 HB3 -0.32 -0.05 0.04 -0.04 1.79 1.42 2dccA1 LYS 86 HG2 -0.11 -0.09 -0.10 -0.04 1.46 1.13 2dccA1 LYS 86 HG3 0.09 0.01 -0.02 -0.04 1.46 1.50 2dccA1 LYS 86 HD2 0.05 -0.03 -0.00 -0.04 1.69 1.66 2dccA1 LYS 86 HD3 0.02 0.13 -0.10 -0.04 1.68 1.69 2dccA1 LYS 86 HE2 0.07 -0.03 -0.07 -0.04 2.99 2.92 2dccA1 LYS 86 HE3 0.12 -0.01 -0.02 -0.04 2.99 3.04 2dccA1 GLY 87 H -0.42 0.20 -0.04 -0.55 8.43 7.62 2dccA1 GLY 87 HA2 -0.51 0.28 0.42 -0.51 4.01 3.69 2dccA1 GLY 87 HA3 -1.52 0.01 0.27 -0.51 4.01 2.27 2dccA1 LEU 88 H -0.11 0.59 0.30 -0.55 8.37 8.61 2dccA1 LEU 88 HA -0.04 0.11 0.83 -0.75 4.35 4.50 2dccA1 LEU 88 HB2 -0.02 0.05 0.08 -0.04 1.64 1.71 2dccA1 LEU 88 HB3 -0.08 0.01 0.01 -0.04 1.64 1.54 2dccA1 LEU 88 HG 0.13 0.02 -0.53 -0.04 1.64 1.23 2dccA1 LEU 88 HD13 -0.31 -0.00 -0.13 -0.04 0.93 0.45 2dccA1 LEU 88 HD23 0.17 0.01 -0.11 -0.04 0.89 0.92 2dccA1 VAL 89 H -0.07 0.05 0.08 -0.55 8.24 7.75 2dccA1 VAL 89 HA 0.00 0.53 0.61 -0.75 4.13 4.53 2dccA1 VAL 89 HB -0.07 -0.09 0.11 -0.04 2.12 2.03 2dccA1 VAL 89 HG13 -0.53 -0.00 -0.20 -0.04 0.97 0.19 2dccA1 VAL 89 HG23 0.02 0.01 -0.08 -0.04 0.95 0.86 2dccA1 SER 90 H -0.01 0.13 0.19 -0.55 8.46 8.23 2dccA1 SER 90 HA -0.12 0.24 0.63 -0.75 4.49 4.49 2dccA1 SER 90 HB2 -0.08 -0.01 0.10 -0.04 3.95 3.92 2dccA1 SER 90 HB3 -0.01 0.14 0.09 -0.04 3.93 4.11 2dccA1 GLY 91 H -0.12 0.70 0.07 -0.55 8.43 8.53 2dccA1 GLY 91 HA2 -0.13 0.11 0.17 -0.51 4.01 3.66 2dccA1 GLY 91 HA3 -0.10 0.20 0.13 -0.51 4.01 3.73 2dccA1 GLY 92 H -0.07 0.65 0.12 -0.55 8.43 8.58 2dccA1 GLY 92 HA2 -0.05 0.18 0.61 -0.51 4.01 4.24 2dccA1 GLY 92 HA3 -0.02 -0.03 0.38 -0.51 4.01 3.83 2dccA1 LEU 93 H 0.02 0.12 0.14 -0.55 8.37 8.11 2dccA1 LEU 93 HA 0.11 0.07 0.49 -0.75 4.35 4.26 2dccA1 LEU 93 HB2 0.06 0.03 0.06 -0.04 1.64 1.75 2dccA1 LEU 93 HB3 0.11 0.05 0.13 -0.04 1.64 1.89 2dccA1 LEU 93 HG 0.03 -0.05 0.09 -0.04 1.64 1.67 2dccA1 LEU 93 HD13 0.05 0.03 0.04 -0.04 0.93 1.00 2dccA1 LEU 93 HD23 0.06 0.02 0.06 -0.04 0.89 0.98 2dccA1 TYR 94 H 0.29 0.11 0.17 -0.55 8.29 8.31 2dccA1 TYR 94 HA 0.03 0.37 0.45 -0.75 4.56 4.66 2dccA1 TYR 94 HB2 0.14 0.12 -0.05 -0.04 3.06 3.22 2dccA1 TYR 94 HB3 0.08 -0.07 0.10 -0.04 2.98 3.05 2dccA1 TYR 94 HD2 -0.02 -0.01 -0.33 -0.04 7.15 6.75 2dccA1 TYR 94 HE2 -0.03 0.07 -0.08 -0.04 6.85 6.77 2dccA1 ASN 95 H -0.54 0.21 0.16 -0.55 8.53 7.82 2dccA1 ASN 95 HA -0.50 0.01 0.32 -0.75 4.76 3.83 2dccA1 ASN 95 HB2 -0.50 -0.03 -0.45 -0.04 2.88 1.85 2dccA1 ASN 95 HB3 -0.09 0.05 0.13 -0.04 2.79 2.84 2dccA1 ASN 95 HD21 -0.16 -0.00 -0.00 -0.04 7.03 6.83 2dccA1 ASN 95 HD22 -0.66 -0.00 -0.06 -0.04 7.74 6.97 2dccA1 SER 96 H -0.11 0.43 -0.33 -0.55 8.46 7.90 2dccA1 SER 96 HA 0.05 0.18 0.58 -0.75 4.49 4.55 2dccA1 SER 96 HB2 0.03 -0.01 0.06 -0.04 3.95 4.00 2dccA1 SER 96 HB3 0.02 0.01 -0.05 -0.04 3.93 3.87 2dccA1 HIS 97 H -0.24 0.04 -0.11 -0.55 8.41 7.56 2dccA1 HIS 97 HA -0.04 0.03 0.20 -0.75 4.63 4.08 2dccA1 HIS 97 HB2 -0.01 0.23 -0.07 -0.04 3.26 3.37 2dccA1 HIS 97 HB3 -0.00 0.01 0.16 -0.04 3.20 3.32 2dccA1 HIS 97 HD2 -0.02 0.03 -0.01 -0.04 6.97 6.93 2dccA1 HIS 97 HE1 -0.07 0.01 -0.04 -0.04 7.75 7.60 2dccA1 VAL 98 H -0.01 -0.07 -0.40 -0.55 8.24 7.20 2dccA1 VAL 98 HA 0.04 0.22 0.74 -0.75 4.13 4.37 2dccA1 VAL 98 HB -0.01 -0.20 0.08 -0.04 2.12 1.95 2dccA1 VAL 98 HG13 -0.00 -0.00 -0.17 -0.04 0.97 0.75 2dccA1 VAL 98 HG23 0.03 0.07 -0.09 -0.04 0.95 0.92 2dccA1 GLY 99 H -0.01 0.19 0.07 -0.55 8.43 8.13 2dccA1 GLY 99 HA2 -0.40 0.08 0.24 -0.51 4.01 3.41 2dccA1 GLY 99 HA3 -0.23 -0.02 0.19 -0.51 4.01 3.44 2dccA1 CYS 100 H -0.63 0.07 -0.05 -0.55 8.50 7.34 2dccA1 CYS 100 HA -0.60 0.03 0.38 -0.75 4.58 3.63 2dccA1 CYS 100 HB2 -0.17 0.02 0.05 -0.04 2.97 2.83 2dccA1 CYS 100 HB3 -0.14 0.10 0.18 -0.04 2.97 3.07 2dccA1 ARG 101 H -0.13 0.66 0.11 -0.55 8.46 8.54 2dccA1 ARG 101 HA -0.05 0.24 0.97 -0.75 4.34 4.74 2dccA1 ARG 101 HB2 0.01 -0.11 0.10 -0.04 1.90 1.86 2dccA1 ARG 101 HB3 0.01 -0.01 0.01 -0.04 1.80 1.76 2dccA1 ARG 101 HG2 0.04 0.18 -0.00 -0.04 1.67 1.84 2dccA1 ARG 101 HG3 0.12 -0.13 -0.32 -0.04 1.67 1.29 2dccA1 ARG 101 HD2 0.17 0.11 0.05 -0.04 3.22 3.51 2dccA1 ARG 101 HD3 0.19 -0.16 -0.05 -0.04 3.22 3.16 2dccA1 PRO 102 HA -0.03 0.08 0.32 -0.51 4.44 4.31 2dccA1 PRO 102 HB2 -0.12 0.00 -0.11 -0.04 2.28 2.02 2dccA1 PRO 102 HB3 -0.07 0.03 -0.05 -0.04 2.02 1.90 2dccA1 PRO 102 HG2 -0.13 -0.06 -0.10 -0.04 2.03 1.70 2dccA1 PRO 102 HG3 -0.10 0.29 -0.20 -0.04 2.03 1.99 2dccA1 PRO 102 HD2 -0.09 0.08 0.04 -0.04 3.68 3.67 2dccA1 PRO 102 HD3 -0.11 0.32 -0.48 -0.04 3.65 3.33 2dccA1 TYR 103 H 0.15 0.56 0.06 -0.55 8.29 8.52 2dccA1 TYR 103 HA 0.00 -0.04 0.41 -0.75 4.56 4.18 2dccA1 TYR 103 HB2 0.06 0.07 0.13 -0.04 3.06 3.28 2dccA1 TYR 103 HB3 0.14 -0.07 0.07 -0.04 2.98 3.08 2dccA1 TYR 103 HD2 0.06 0.00 -0.02 -0.04 7.15 7.16 2dccA1 TYR 103 HE2 0.06 0.07 -0.20 -0.04 6.85 6.73 2dccA1 SER 104 H -0.31 0.10 0.15 -0.55 8.46 7.85 2dccA1 SER 104 HA 0.05 0.17 0.73 -0.75 4.49 4.68 2dccA1 SER 104 HB2 -0.04 -0.00 0.13 -0.04 3.95 4.00 2dccA1 SER 104 HB3 -0.07 0.07 0.04 -0.04 3.93 3.93 2dccA1 ILE 105 H -0.88 0.02 -0.15 -0.55 8.25 6.69 2dccA1 ILE 105 HA -0.22 0.23 0.85 -0.75 4.18 4.28 2dccA1 ILE 105 HB -0.53 -0.01 0.01 -0.04 1.89 1.32 2dccA1 ILE 105 HG12 -0.18 0.09 -0.07 -0.04 1.49 1.29 2dccA1 ILE 105 HG13 -0.44 -0.19 -0.16 -0.04 1.21 0.37 2dccA1 ILE 105 HG23 -0.10 0.05 -0.14 -0.04 0.93 0.69 2dccA1 ILE 105 HD13 -0.09 0.01 -0.09 -0.04 0.88 0.67 2dccA1 PRO 106 HA -1.36 0.05 0.36 -0.51 4.44 2.98 2dccA1 PRO 106 HB2 -0.31 0.03 -0.00 -0.04 2.28 1.96 2dccA1 PRO 106 HB3 -0.54 0.04 0.09 -0.04 2.02 1.56 2dccA1 PRO 106 HG2 -0.21 0.02 0.08 -0.04 2.03 1.88 2dccA1 PRO 106 HG3 -0.54 0.04 0.06 -0.04 2.03 1.55 2dccA1 PRO 106 HD2 -0.23 0.06 0.17 -0.04 3.68 3.64 2dccA1 PRO 106 HD3 -0.21 0.27 0.34 -0.04 3.65 4.00 2dccA1 PRO 107 HA -0.01 -0.01 0.47 -0.51 4.44 4.39 2dccA1 PRO 107 HB2 0.03 0.01 0.01 -0.04 2.28 2.29 2dccA1 PRO 107 HB3 0.05 -0.01 0.12 -0.04 2.02 2.14 2dccA1 PRO 107 HG2 -0.02 0.03 0.04 -0.04 2.03 2.04 2dccA1 PRO 107 HG3 0.07 0.05 0.05 -0.04 2.03 2.16 2dccA1 PRO 107 HD2 -0.35 0.09 0.20 -0.04 3.68 3.58 2dccA1 PRO 107 HD3 -0.08 0.11 0.16 -0.04 3.65 3.81 2dccA1 CYS 108 H -0.04 0.16 0.14 -0.55 8.50 8.21 2dccA1 CYS 108 HA -0.11 0.20 0.53 -0.75 4.58 4.45 2dccA1 CYS 108 HB2 -0.25 0.08 -0.23 -0.04 2.97 2.53 2dccA1 CYS 108 HB3 -0.18 0.12 -0.33 -0.04 2.97 2.54 2dccA1 GLU 109 H -0.16 0.64 0.05 -0.55 8.60 8.59 2dccA1 GLU 109 HA -0.00 0.08 0.56 -0.75 4.29 4.17 2dccA1 GLU 109 HB2 -0.10 -0.08 0.07 -0.04 2.09 1.94 2dccA1 GLU 109 HB3 -0.02 0.27 -0.10 -0.04 1.99 2.10 2dccA1 GLU 109 HG2 -0.04 0.09 -0.38 -0.04 2.34 1.97 2dccA1 GLU 109 HG3 -0.02 0.01 -0.17 -0.04 2.34 2.11 2dccA1 HIS 110 H 0.16 0.28 0.10 -0.55 8.41 8.40 2dccA1 HIS 110 HA -0.41 0.06 0.74 -0.75 4.63 4.26 2dccA1 HIS 110 HB2 0.03 0.11 0.24 -0.04 3.26 3.60 2dccA1 HIS 110 HB3 -0.69 -0.00 0.05 -0.04 3.20 2.52 2dccA1 HIS 110 HD2 -0.00 0.20 0.01 -0.04 6.97 7.14 2dccA1 HIS 110 HE1 -0.29 0.20 -0.04 -0.04 7.75 7.58 2dccA1 HIS 111 H -0.45 0.20 0.12 -0.55 8.41 7.74 2dccA1 HIS 111 HA -0.00 -0.01 0.30 -0.75 4.63 4.16 2dccA1 HIS 111 HB2 0.23 0.28 0.02 -0.04 3.26 3.74 2dccA1 HIS 111 HB3 0.10 -0.03 0.15 -0.04 3.20 3.38 2dccA1 HIS 111 HD2 -0.54 0.05 -0.28 -0.04 6.97 6.16 2dccA1 HIS 111 HE1 -0.15 -0.02 -0.01 -0.04 7.75 7.52 2dccA1 VAL 112 H 0.05 0.15 -0.40 -0.55 8.24 7.49 2dccA1 VAL 112 HA 0.08 0.12 0.62 -0.75 4.13 4.20 2dccA1 VAL 112 HB 0.08 0.05 0.08 -0.04 2.12 2.29 2dccA1 VAL 112 HG13 0.19 0.08 -0.09 -0.04 0.97 1.12 2dccA1 VAL 112 HG23 0.17 -0.03 -0.37 -0.04 0.95 0.68 2dccA1 ASN 113 H 0.03 0.16 0.14 -0.55 8.53 8.32 2dccA1 ASN 113 HA 0.00 0.15 0.78 -0.75 4.76 4.93 2dccA1 ASN 113 HB2 0.01 -0.01 0.11 -0.04 2.88 2.95 2dccA1 ASN 113 HB3 0.00 0.04 0.04 -0.04 2.79 2.83 2dccA1 ASN 113 HD21 0.01 -0.00 -0.03 -0.04 7.03 6.97 2dccA1 ASN 113 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 2dccA1 GLY 114 H -0.00 0.35 0.19 -0.55 8.43 8.43 2dccA1 GLY 114 HA2 0.02 0.10 0.40 -0.51 4.01 4.02 2dccA1 GLY 114 HA3 0.02 -0.01 0.31 -0.51 4.01 3.82 2dccA1 SER 115 H 0.02 0.11 0.12 -0.55 8.46 8.16 2dccA1 SER 115 HA 0.00 0.17 0.64 -0.75 4.49 4.54 2dccA1 SER 115 HB2 0.01 0.03 0.08 -0.04 3.95 4.03 2dccA1 SER 115 HB3 0.01 -0.01 0.06 -0.04 3.93 3.96 2dccA1 ARG 116 H 0.00 -0.07 -0.18 -0.55 8.46 7.66 2dccA1 ARG 116 HA -0.01 0.18 0.58 -0.75 4.34 4.33 2dccA1 ARG 116 HB2 -0.02 0.00 -0.22 -0.04 1.90 1.62 2dccA1 ARG 116 HB3 -0.04 0.22 -0.05 -0.04 1.80 1.89 2dccA1 ARG 116 HG2 0.01 0.06 -0.11 -0.04 1.67 1.59 2dccA1 ARG 116 HG3 0.02 -0.13 -0.10 -0.04 1.67 1.42 2dccA1 ARG 116 HD2 -0.01 0.08 -0.48 -0.04 3.22 2.77 2dccA1 ARG 116 HD3 0.03 0.01 -0.12 -0.04 3.22 3.10 2dccA1 PRO 117 HA -0.06 0.12 0.48 -0.51 4.44 4.47 2dccA1 PRO 117 HB2 -0.09 0.03 -0.02 -0.04 2.28 2.16 2dccA1 PRO 117 HB3 -0.06 0.03 0.09 -0.04 2.02 2.04 2dccA1 PRO 117 HG2 -0.06 0.04 0.07 -0.04 2.03 2.04 2dccA1 PRO 117 HG3 -0.04 0.04 0.06 -0.04 2.03 2.05 2dccA1 PRO 117 HD2 -0.07 0.23 0.20 -0.04 3.68 4.00 2dccA1 PRO 117 HD3 -0.04 0.10 0.21 -0.04 3.65 3.88 2dccA1 PRO 118 HA -0.15 0.02 0.62 -0.51 4.44 4.41 2dccA1 PRO 118 HB2 -0.13 0.09 0.05 -0.04 2.28 2.24 2dccA1 PRO 118 HB3 -0.09 0.01 0.14 -0.04 2.02 2.04 2dccA1 PRO 118 HG2 -0.09 0.02 0.07 -0.04 2.03 1.99 2dccA1 PRO 118 HG3 -0.07 0.01 0.08 -0.04 2.03 2.01 2dccA1 PRO 118 HD2 -0.07 0.06 0.23 -0.04 3.68 3.85 2dccA1 PRO 118 HD3 -0.06 0.16 0.20 -0.04 3.65 3.91 2dccA1 CYS 119 H -0.32 0.48 0.21 -0.55 8.50 8.32 2dccA1 CYS 119 HA -0.26 0.06 0.29 -0.75 4.58 3.91 2dccA1 CYS 119 HB2 -0.51 -0.03 0.01 -0.04 2.97 2.40 2dccA1 CYS 119 HB3 -0.40 -0.03 -0.18 -0.04 2.97 2.32 2dccA1 THR 120 H -0.17 0.19 -0.02 -0.55 8.28 7.73 2dccA1 THR 120 HA -0.14 0.14 0.86 -0.75 4.39 4.50 2dccA1 THR 120 HB -0.08 -0.06 0.09 -0.04 4.32 4.23 2dccA1 THR 120 HG23 -0.10 0.06 -0.15 -0.04 1.22 0.99 2dccA1 GLY 121 H -0.14 0.17 -0.10 -0.55 8.43 7.81 2dccA1 GLY 121 HA2 -0.10 -0.01 0.22 -0.51 4.01 3.62 2dccA1 GLY 121 HA3 -0.08 0.01 0.24 -0.51 4.01 3.67 2dccA1 GLU 122 H -0.06 -0.04 -0.31 -0.55 8.60 7.65 2dccA1 GLU 122 HA -0.04 -0.06 0.42 -0.75 4.29 3.86 2dccA1 GLU 122 HB2 -0.05 0.04 0.19 -0.04 2.09 2.23 2dccA1 GLU 122 HB3 -0.04 -0.02 0.03 -0.04 1.99 1.93 2dccA1 GLU 122 HG2 -0.03 -0.00 0.03 -0.04 2.34 2.29 2dccA1 GLU 122 HG3 -0.04 -0.06 0.02 -0.04 2.34 2.21 2dccA1 GLY 123 H -0.02 0.15 0.33 -0.55 8.43 8.33 2dccA1 GLY 123 HA2 -0.04 0.07 0.92 -0.51 4.01 4.45 2dccA1 GLY 123 HA3 -0.03 0.37 0.50 -0.51 4.01 4.34 2dccA1 ASP 124 H -0.03 0.18 0.14 -0.55 8.40 8.15 2dccA1 ASP 124 HA -0.00 0.10 0.85 -0.75 4.63 4.82 2dccA1 ASP 124 HB2 -0.02 0.00 0.05 -0.04 2.71 2.70 2dccA1 ASP 124 HB3 -0.01 0.06 -0.00 -0.04 2.70 2.71 2dccA1 THR 125 H 0.01 0.08 0.17 -0.55 8.28 7.99 2dccA1 THR 125 HA 0.03 0.05 0.41 -0.75 4.39 4.13 2dccA1 THR 125 HB 0.02 0.02 0.12 -0.04 4.32 4.44 2dccA1 THR 125 HG23 0.06 0.09 -0.04 -0.04 1.22 1.29 2dccA1 PRO 126 HA -0.02 0.04 0.47 -0.51 4.44 4.42 2dccA1 PRO 126 HB2 -0.03 0.07 -0.02 -0.04 2.28 2.25 2dccA1 PRO 126 HB3 -0.05 -0.00 0.10 -0.04 2.02 2.03 2dccA1 PRO 126 HG2 -0.12 -0.08 0.02 -0.04 2.03 1.82 2dccA1 PRO 126 HG3 -0.08 0.12 0.04 -0.04 2.03 2.06 2dccA1 PRO 126 HD2 0.00 0.04 0.10 -0.04 3.68 3.78 2dccA1 PRO 126 HD3 -0.01 0.16 0.22 -0.04 3.65 3.97 2dccA1 LYS 127 H -0.02 0.05 0.11 -0.55 8.42 8.01 2dccA1 LYS 127 HA -0.01 0.10 0.40 -0.75 4.32 4.07 2dccA1 LYS 127 HB2 -0.02 -0.03 0.02 -0.04 1.87 1.80 2dccA1 LYS 127 HB3 -0.02 0.05 -0.12 -0.04 1.79 1.66 2dccA1 LYS 127 HG2 -0.01 0.03 0.01 -0.04 1.46 1.45 2dccA1 LYS 127 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.43 2dccA1 LYS 127 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.62 2dccA1 LYS 127 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 2dccA1 LYS 127 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.89 2dccA1 LYS 127 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.91 2dccA1 CYS 128 H -0.01 0.15 0.07 -0.55 8.50 8.17 2dccA1 CYS 128 HA -0.00 0.09 0.50 -0.75 4.58 4.41 2dccA1 CYS 128 HB2 0.01 0.40 -0.25 -0.04 2.97 3.09 2dccA1 CYS 128 HB3 0.00 -0.07 0.16 -0.04 2.97 3.02 2dccA1 SER 129 H -0.05 0.31 -0.02 -0.55 8.46 8.16 2dccA1 SER 129 HA -0.09 0.13 0.82 -0.75 4.49 4.59 2dccA1 SER 129 HB2 -0.05 -0.01 -0.11 -0.04 3.95 3.74 2dccA1 SER 129 HB3 -0.06 0.06 0.09 -0.04 3.93 3.98 2dccA1 LYS 130 H -0.22 0.19 -0.01 -0.55 8.42 7.82 2dccA1 LYS 130 HA -1.50 0.17 0.53 -0.75 4.32 2.77 2dccA1 LYS 130 HB2 -0.25 -0.02 0.16 -0.04 1.87 1.71 2dccA1 LYS 130 HB3 -0.63 -0.02 0.12 -0.04 1.79 1.21 2dccA1 LYS 130 HG2 -0.26 0.05 -0.14 -0.04 1.46 1.07 2dccA1 LYS 130 HG3 -0.16 0.02 -0.10 -0.04 1.46 1.18 2dccA1 LYS 130 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.61 2dccA1 LYS 130 HD3 0.11 0.01 -0.02 -0.04 1.68 1.74 2dccA1 LYS 130 HE2 0.10 0.00 -0.02 -0.04 2.99 3.03 2dccA1 LYS 130 HE3 0.13 0.05 -0.05 -0.04 2.99 3.08 2dccA1 THR 131 H -0.26 0.62 -0.35 -0.55 8.28 7.75 2dccA1 THR 131 HA 0.01 0.02 0.75 -0.75 4.39 4.42 2dccA1 THR 131 HB 0.01 0.07 0.04 -0.04 4.32 4.40 2dccA1 THR 131 HG23 -0.05 -0.03 -0.26 -0.04 1.22 0.83 2dccA1 CYS 132 H 0.11 0.06 0.14 -0.55 8.50 8.26 2dccA1 CYS 132 HA 0.08 0.29 0.86 -0.75 4.58 5.06 2dccA1 CYS 132 HB2 0.22 0.03 0.04 -0.04 2.97 3.22 2dccA1 CYS 132 HB3 0.19 0.05 0.11 -0.04 2.97 3.28 2dccA1 GLU 133 H 0.00 0.61 0.32 -0.55 8.60 8.98 2dccA1 GLU 133 HA 0.03 0.00 0.40 -0.75 4.29 3.97 2dccA1 GLU 133 HB2 0.05 -0.01 0.09 -0.04 2.09 2.18 2dccA1 GLU 133 HB3 -0.02 -0.00 0.13 -0.04 1.99 2.05 2dccA1 GLU 133 HG2 -0.04 0.13 0.08 -0.04 2.34 2.47 2dccA1 GLU 133 HG3 0.12 -0.10 -0.27 -0.04 2.34 2.05 2dccA1 PRO 134 HA 0.06 0.03 0.51 -0.51 4.44 4.54 2dccA1 PRO 134 HB2 0.04 0.02 0.02 -0.04 2.28 2.32 2dccA1 PRO 134 HB3 0.03 0.01 0.13 -0.04 2.02 2.15 2dccA1 PRO 134 HG2 0.06 0.04 0.11 -0.04 2.03 2.20 2dccA1 PRO 134 HG3 0.04 0.02 0.09 -0.04 2.03 2.13 2dccA1 PRO 134 HD2 0.05 0.07 0.23 -0.04 3.68 3.99 2dccA1 PRO 134 HD3 0.03 0.12 0.19 -0.04 3.65 3.95 2dccA1 GLY 135 H 0.06 0.12 0.14 -0.55 8.43 8.20 2dccA1 GLY 135 HA2 0.04 -0.05 0.33 -0.51 4.01 3.82 2dccA1 GLY 135 HA3 0.06 0.14 0.58 -0.51 4.01 4.28 2dccA1 TYR 136 H 0.18 0.37 -0.47 -0.55 8.29 7.82 2dccA1 TYR 136 HA 0.03 0.08 0.60 -0.75 4.56 4.52 2dccA1 TYR 136 HB2 0.04 0.05 -0.14 -0.04 3.06 2.97 2dccA1 TYR 136 HB3 0.04 0.05 -0.06 -0.04 2.98 2.96 2dccA1 TYR 136 HD2 0.04 0.01 -0.20 -0.04 7.15 6.96 2dccA1 TYR 136 HE2 0.03 -0.03 -0.13 -0.04 6.85 6.69 2dccA1 SER 137 H -0.81 0.25 0.21 -0.55 8.46 7.56 2dccA1 SER 137 HA -0.18 0.12 0.70 -0.75 4.49 4.38 2dccA1 SER 137 HB2 -0.21 0.01 0.03 -0.04 3.95 3.73 2dccA1 SER 137 HB3 -0.13 -0.06 0.03 -0.04 3.93 3.72 2dccA1 PRO 138 HA -0.08 0.04 0.29 -0.51 4.44 4.19 2dccA1 PRO 138 HB2 -0.00 -0.18 0.13 -0.04 2.28 2.19 2dccA1 PRO 138 HB3 -0.04 0.04 0.08 -0.04 2.02 2.06 2dccA1 PRO 138 HG2 0.04 0.10 -0.34 -0.04 2.03 1.79 2dccA1 PRO 138 HG3 -0.01 0.16 -0.12 -0.04 2.03 2.02 2dccA1 PRO 138 HD2 -0.03 0.09 0.21 -0.04 3.68 3.92 2dccA1 PRO 138 HD3 -0.09 0.10 0.16 -0.04 3.65 3.78 2dccA1 SER 139 H 0.03 0.07 0.10 -0.55 8.46 8.10 2dccA1 SER 139 HA 0.11 0.18 0.46 -0.75 4.49 4.49 2dccA1 SER 139 HB2 0.10 -0.01 0.16 -0.04 3.95 4.15 2dccA1 SER 139 HB3 0.05 0.08 0.13 -0.04 3.93 4.15 2dccA1 TYR 140 H 0.23 0.15 0.11 -0.55 8.29 8.23 2dccA1 TYR 140 HA 0.08 0.11 0.23 -0.75 4.56 4.21 2dccA1 TYR 140 HB2 0.05 -0.06 -0.22 -0.04 3.06 2.79 2dccA1 TYR 140 HB3 0.04 -0.01 0.04 -0.04 2.98 3.01 2dccA1 TYR 140 HD2 0.03 0.01 -0.22 -0.04 7.15 6.93 2dccA1 TYR 140 HE2 0.04 0.02 -0.09 -0.04 6.85 6.78 2dccA1 LYS 141 H 0.19 0.06 -0.11 -0.55 8.42 8.00 2dccA1 LYS 141 HA -0.02 0.15 0.32 -0.75 4.32 4.01 2dccA1 LYS 141 HB2 0.13 0.02 0.08 -0.04 1.87 2.05 2dccA1 LYS 141 HB3 0.08 -0.10 0.05 -0.04 1.79 1.77 2dccA1 LYS 141 HG2 0.05 0.05 -0.30 -0.04 1.46 1.21 2dccA1 LYS 141 HG3 0.07 0.07 -0.00 -0.04 1.46 1.56 2dccA1 LYS 141 HD2 0.06 -0.00 -0.01 -0.04 1.69 1.70 2dccA1 LYS 141 HD3 0.05 -0.05 -0.03 -0.04 1.68 1.60 2dccA1 LYS 141 HE2 0.04 0.05 -0.03 -0.04 2.99 3.00 2dccA1 LYS 141 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.93 2dccA1 GLU 142 H 0.04 -0.06 -0.39 -0.55 8.60 7.64 2dccA1 GLU 142 HA 0.00 0.13 0.43 -0.75 4.29 4.10 2dccA1 GLU 142 HB2 0.02 -0.08 0.03 -0.04 2.09 2.02 2dccA1 GLU 142 HB3 -0.00 0.06 0.06 -0.04 1.99 2.07 2dccA1 GLU 142 HG2 0.01 0.08 0.01 -0.04 2.34 2.40 2dccA1 GLU 142 HG3 0.02 -0.10 0.01 -0.04 2.34 2.23 2dccA1 ASP 143 H -0.03 0.35 -0.51 -0.55 8.40 7.67 2dccA1 ASP 143 HA 0.01 0.14 0.62 -0.75 4.63 4.65 2dccA1 ASP 143 HB2 0.18 0.12 -0.14 -0.04 2.71 2.83 2dccA1 ASP 143 HB3 0.01 -0.02 0.00 -0.04 2.70 2.66 2dccA1 LYS 144 H -0.12 0.26 -0.46 -0.55 8.42 7.54 2dccA1 LYS 144 HA -0.19 -0.01 0.13 -0.75 4.32 3.49 2dccA1 LYS 144 HB2 -0.07 0.10 0.05 -0.04 1.87 1.91 2dccA1 LYS 144 HB3 -0.67 -0.00 -0.18 -0.04 1.79 0.89 2dccA1 LYS 144 HG2 -0.40 0.03 -0.09 -0.04 1.46 0.95 2dccA1 LYS 144 HG3 -0.20 -0.02 -0.03 -0.04 1.46 1.17 2dccA1 LYS 144 HD2 -0.49 0.14 -0.35 -0.04 1.69 0.95 2dccA1 LYS 144 HD3 -0.35 -0.22 -0.47 -0.04 1.68 0.60 2dccA1 LYS 144 HE2 -0.67 -0.15 -0.18 -0.04 2.99 1.94 2dccA1 LYS 144 HE3 -0.15 0.04 -0.10 -0.04 2.99 2.74 2dccA1 HIS 145 H -0.02 0.49 0.26 -0.55 8.41 8.59 2dccA1 HIS 145 HA 0.07 0.14 0.87 -0.75 4.63 4.95 2dccA1 HIS 145 HB2 0.07 0.01 0.19 -0.04 3.26 3.49 2dccA1 HIS 145 HB3 0.18 0.03 0.00 -0.04 3.20 3.36 2dccA1 HIS 145 HD2 0.07 0.05 -0.05 -0.04 6.97 7.00 2dccA1 HIS 145 HE1 0.03 -0.11 -0.04 -0.04 7.75 7.59 2dccA1 PHE 146 H 0.25 0.16 0.12 -0.55 8.34 8.32 2dccA1 PHE 146 HA -0.28 0.29 1.07 -0.75 4.62 4.95 2dccA1 PHE 146 HB2 -0.18 -0.09 0.03 -0.04 3.15 2.87 2dccA1 PHE 146 HB3 -0.28 0.21 0.03 -0.04 3.06 2.97 2dccA1 PHE 146 HD2 -0.14 0.09 -0.24 -0.04 7.28 6.95 2dccA1 PHE 146 HE2 -0.11 0.08 -0.29 -0.04 7.38 7.01 2dccA1 PHE 146 HZ -0.09 -0.04 -0.13 -0.04 7.32 7.02 2dccA1 GLY 147 H -1.00 0.49 0.01 -0.55 8.43 7.39 2dccA1 GLY 147 HA2 -1.52 0.07 0.81 -0.51 4.01 2.86 2dccA1 GLY 147 HA3 -2.53 0.00 0.14 -0.51 4.01 1.11 2dccA1 CYS 148 H -0.38 0.83 0.26 -0.55 8.50 8.66 2dccA1 CYS 148 HA -0.16 0.22 0.93 -0.75 4.58 4.82 2dccA1 CYS 148 HB2 -0.11 0.15 -0.19 -0.04 2.97 2.77 2dccA1 CYS 148 HB3 -0.07 -0.05 0.08 -0.04 2.97 2.89 2dccA1 SER 149 H -0.16 0.29 0.04 -0.55 8.46 8.09 2dccA1 SER 149 HA 0.04 0.09 0.47 -0.75 4.49 4.34 2dccA1 SER 149 HB2 0.19 -0.02 0.04 -0.04 3.95 4.12 2dccA1 SER 149 HB3 0.06 0.18 -0.16 -0.04 3.93 3.97 2dccA1 SER 150 H 0.12 0.27 0.09 -0.55 8.46 8.40 2dccA1 SER 150 HA 0.06 0.26 0.88 -0.75 4.49 4.93 2dccA1 SER 150 HB2 0.24 0.13 -0.28 -0.04 3.95 4.00 2dccA1 SER 150 HB3 0.13 -0.04 0.04 -0.04 3.93 4.01 2dccA1 TYR 151 H -0.59 0.72 0.28 -0.55 8.29 8.15 2dccA1 TYR 151 HA -0.02 0.16 0.80 -0.75 4.56 4.74 2dccA1 TYR 151 HB2 -0.04 -0.01 0.04 -0.04 3.06 3.01 2dccA1 TYR 151 HB3 -0.02 0.05 -0.15 -0.04 2.98 2.82 2dccA1 TYR 151 HD2 -0.05 -0.03 -0.43 -0.04 7.15 6.60 2dccA1 TYR 151 HE2 -0.04 0.01 -0.22 -0.04 6.85 6.56 2dccA1 SER 152 H 0.12 0.20 0.16 -0.55 8.46 8.39 2dccA1 SER 152 HA -0.06 0.22 1.10 -0.75 4.49 4.99 2dccA1 SER 152 HB2 0.01 -0.06 0.06 -0.04 3.95 3.93 2dccA1 SER 152 HB3 -0.01 0.13 0.01 -0.04 3.93 4.01 2dccA1 VAL 153 H -0.03 0.51 0.10 -0.55 8.24 8.27 2dccA1 VAL 153 HA 0.03 0.06 0.65 -0.75 4.13 4.11 2dccA1 VAL 153 HB -0.04 -0.02 -0.01 -0.04 2.12 2.01 2dccA1 VAL 153 HG13 -0.00 0.03 -0.14 -0.04 0.97 0.82 2dccA1 VAL 153 HG23 0.05 0.01 -0.18 -0.04 0.95 0.79 2dccA1 ALA 154 H -0.01 0.08 0.11 -0.55 8.40 8.03 2dccA1 ALA 154 HA -0.00 0.11 0.36 -0.75 4.34 4.05 2dccA1 ALA 154 HB3 -0.00 -0.00 0.03 -0.04 1.41 1.40 2dccA1 ASN 155 H 0.00 0.14 0.10 -0.55 8.53 8.22 2dccA1 ASN 155 HA 0.01 0.45 0.57 -0.75 4.76 5.04 2dccA1 ASN 155 HB2 0.01 0.07 0.19 -0.04 2.88 3.11 2dccA1 ASN 155 HB3 0.02 -0.05 0.23 -0.04 2.79 2.95 2dccA1 ASN 155 HD21 0.05 -0.09 -0.09 -0.04 7.03 6.86 2dccA1 ASN 155 HD22 0.03 0.07 0.03 -0.04 7.74 7.82 2dccA1 ASN 156 H 0.02 0.70 -0.05 -0.55 8.53 8.65 2dccA1 ASN 156 HA 0.03 0.12 0.75 -0.75 4.76 4.91 2dccA1 ASN 156 HB2 0.00 0.10 -0.28 -0.04 2.88 2.67 2dccA1 ASN 156 HB3 0.00 0.01 -0.02 -0.04 2.79 2.74 2dccA1 ASN 156 HD21 -0.01 0.04 -0.00 -0.04 7.03 7.01 2dccA1 ASN 156 HD22 -0.00 0.08 -0.02 -0.04 7.74 7.76 2dccA1 GLU 157 H 0.06 0.22 0.08 -0.55 8.60 8.41 2dccA1 GLU 157 HA 0.28 0.06 0.36 -0.75 4.29 4.24 2dccA1 GLU 157 HB2 0.07 -0.03 0.15 -0.04 2.09 2.23 2dccA1 GLU 157 HB3 -0.03 0.01 0.14 -0.04 1.99 2.06 2dccA1 GLU 157 HG2 -0.22 0.07 -0.27 -0.04 2.34 1.89 2dccA1 GLU 157 HG3 -0.13 -0.05 -0.00 -0.04 2.34 2.12 2dccA1 LYS 158 H -0.04 0.10 -0.14 -0.55 8.42 7.79 2dccA1 LYS 158 HA -0.17 0.14 0.42 -0.75 4.32 3.95 2dccA1 LYS 158 HB2 -0.06 -0.07 0.07 -0.04 1.87 1.78 2dccA1 LYS 158 HB3 -0.08 0.08 -0.07 -0.04 1.79 1.68 2dccA1 LYS 158 HG2 -0.08 0.04 0.01 -0.04 1.46 1.38 2dccA1 LYS 158 HG3 -0.13 0.10 0.01 -0.04 1.46 1.41 2dccA1 LYS 158 HD2 -0.16 -0.09 -0.12 -0.04 1.69 1.28 2dccA1 LYS 158 HD3 -0.09 -0.05 0.02 -0.04 1.68 1.52 2dccA1 LYS 158 HE2 -0.10 0.02 -0.01 -0.04 2.99 2.86 2dccA1 LYS 158 HE3 -0.16 0.10 -0.04 -0.04 2.99 2.85 2dccA1 GLU 159 H -0.02 0.08 -0.20 -0.55 8.60 7.92 2dccA1 GLU 159 HA -0.02 0.10 0.43 -0.75 4.29 4.04 2dccA1 GLU 159 HB2 -0.01 0.07 0.08 -0.04 2.09 2.20 2dccA1 GLU 159 HB3 -0.01 0.02 0.03 -0.04 1.99 1.99 2dccA1 GLU 159 HG2 -0.02 0.06 -0.01 -0.04 2.34 2.33 2dccA1 GLU 159 HG3 -0.02 -0.09 0.01 -0.04 2.34 2.19 2dccA1 ILE 160 H 0.03 0.49 -0.18 -0.55 8.25 8.04 2dccA1 ILE 160 HA -0.00 0.06 0.43 -0.75 4.18 3.91 2dccA1 ILE 160 HB 0.17 0.06 0.11 -0.04 1.89 2.18 2dccA1 ILE 160 HG12 -0.04 -0.13 -0.06 -0.04 1.49 1.23 2dccA1 ILE 160 HG13 -0.11 0.00 -0.01 -0.04 1.21 1.06 2dccA1 ILE 160 HG23 -0.35 -0.01 -0.13 -0.04 0.93 0.41 2dccA1 ILE 160 HD13 -0.00 0.49 0.06 -0.04 0.88 1.39 2dccA1 MET 161 H 0.00 0.52 -0.06 -0.55 8.47 8.39 2dccA1 MET 161 HA -0.06 0.01 0.36 -0.75 4.52 4.08 2dccA1 MET 161 HB2 -0.45 0.09 0.15 -0.04 2.15 1.90 2dccA1 MET 161 HB3 -1.35 0.02 -0.04 -0.04 2.03 0.62 2dccA1 MET 161 HG2 -1.46 -0.03 -0.04 -0.04 2.63 1.06 2dccA1 MET 161 HG3 -0.14 0.05 0.06 -0.04 2.56 2.49 2dccA1 MET 161 HE3 -1.47 0.02 -0.11 -0.04 2.10 0.49 2dccA1 ALA 162 H -0.07 0.51 -0.21 -0.55 8.40 8.08 2dccA1 ALA 162 HA 0.04 0.04 0.36 -0.75 4.34 4.03 2dccA1 ALA 162 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 2dccA1 GLU 163 H 0.06 0.42 -0.27 -0.55 8.60 8.26 2dccA1 GLU 163 HA 0.11 0.01 0.42 -0.75 4.29 4.08 2dccA1 GLU 163 HB2 0.06 -0.03 0.08 -0.04 2.09 2.16 2dccA1 GLU 163 HB3 0.07 0.10 0.16 -0.04 1.99 2.28 2dccA1 GLU 163 HG2 0.09 -0.09 -0.12 -0.04 2.34 2.18 2dccA1 GLU 163 HG3 0.10 0.14 -0.32 -0.04 2.34 2.22 2dccA1 ILE 164 H 0.18 0.45 -0.15 -0.55 8.25 8.18 2dccA1 ILE 164 HA 0.24 0.44 0.36 -0.75 4.18 4.47 2dccA1 ILE 164 HB 0.49 0.04 0.07 -0.04 1.89 2.45 2dccA1 ILE 164 HG12 0.16 0.09 0.03 -0.04 1.49 1.73 2dccA1 ILE 164 HG13 0.30 -0.14 -0.09 -0.04 1.21 1.24 2dccA1 ILE 164 HG23 0.44 -0.04 -0.38 -0.04 0.93 0.91 2dccA1 ILE 164 HD13 0.15 0.10 0.05 -0.04 0.88 1.14 2dccA1 TYR 165 H 0.28 0.60 -0.15 -0.55 8.29 8.47 2dccA1 TYR 165 HA -0.76 -0.04 0.29 -0.75 4.56 3.29 2dccA1 TYR 165 HB2 0.09 0.02 0.07 -0.04 3.06 3.20 2dccA1 TYR 165 HB3 0.04 0.07 0.11 -0.04 2.98 3.16 2dccA1 TYR 165 HD2 -0.23 -0.01 -0.08 -0.04 7.15 6.79 2dccA1 TYR 165 HE2 0.12 -0.04 -0.00 -0.04 6.85 6.89 2dccA1 LYS 166 H 0.26 0.35 -0.34 -0.55 8.42 8.14 2dccA1 LYS 166 HA 0.19 0.11 0.75 -0.75 4.32 4.61 2dccA1 LYS 166 HB2 0.22 -0.07 0.06 -0.04 1.87 2.04 2dccA1 LYS 166 HB3 0.19 0.04 0.15 -0.04 1.79 2.12 2dccA1 LYS 166 HG2 0.20 0.06 -0.28 -0.04 1.46 1.40 2dccA1 LYS 166 HG3 0.17 -0.04 0.01 -0.04 1.46 1.57 2dccA1 LYS 166 HD2 0.12 -0.05 -0.03 -0.04 1.69 1.69 2dccA1 LYS 166 HD3 0.10 -0.02 -0.05 -0.04 1.68 1.67 2dccA1 LYS 166 HE2 0.11 0.03 -0.06 -0.04 2.99 3.03 2dccA1 LYS 166 HE3 0.11 -0.01 -0.03 -0.04 2.99 3.02 2dccA1 ASN 167 H 0.24 0.63 0.11 -0.55 8.53 8.97 2dccA1 ASN 167 HA 0.37 0.19 0.94 -0.75 4.76 5.51 2dccA1 ASN 167 HB2 0.18 0.08 0.07 -0.04 2.88 3.17 2dccA1 ASN 167 HB3 0.17 -0.01 0.11 -0.04 2.79 3.02 2dccA1 ASN 167 HD21 0.09 -0.06 -0.07 -0.04 7.03 6.94 2dccA1 ASN 167 HD22 0.14 -0.03 -0.04 -0.04 7.74 7.77 2dccA1 GLY 168 H 0.31 0.41 0.01 -0.55 8.43 8.61 2dccA1 GLY 168 HA2 -0.06 -0.02 0.32 -0.51 4.01 3.74 2dccA1 GLY 168 HA3 -0.24 0.18 0.82 -0.51 4.01 4.26 2dccA1 PRO 169 HA 0.17 0.09 0.60 -0.51 4.44 4.78 2dccA1 PRO 169 HB2 0.08 -0.02 0.07 -0.04 2.28 2.37 2dccA1 PRO 169 HB3 0.11 0.00 -0.00 -0.04 2.02 2.09 2dccA1 PRO 169 HG2 0.10 0.03 0.09 -0.04 2.03 2.20 2dccA1 PRO 169 HG3 0.21 -0.05 0.17 -0.04 2.03 2.32 2dccA1 PRO 169 HD2 -0.05 0.13 0.20 -0.04 3.68 3.91 2dccA1 PRO 169 HD3 0.02 0.09 0.23 -0.04 3.65 3.96 2dccA1 VAL 170 H 0.07 0.37 0.40 -0.55 8.24 8.53 2dccA1 VAL 170 HA -0.01 0.23 0.98 -0.75 4.13 4.57 2dccA1 VAL 170 HB -0.16 0.07 0.16 -0.04 2.12 2.15 2dccA1 VAL 170 HG13 -0.02 0.02 -0.15 -0.04 0.97 0.78 2dccA1 VAL 170 HG23 -0.08 -0.03 -0.07 -0.04 0.95 0.72 2dccA1 GLU 171 H -0.12 0.61 0.43 -0.55 8.60 8.97 2dccA1 GLU 171 HA 0.07 0.28 1.17 -0.75 4.29 5.05 2dccA1 GLU 171 HB2 0.46 0.07 -0.09 -0.04 2.09 2.50 2dccA1 GLU 171 HB3 0.24 -0.05 0.12 -0.04 1.99 2.26 2dccA1 GLU 171 HG2 0.11 0.02 -0.02 -0.04 2.34 2.41 2dccA1 GLU 171 HG3 0.10 0.12 0.08 -0.04 2.34 2.60 2dccA1 GLY 172 H -0.01 0.58 0.39 -0.55 8.43 8.85 2dccA1 GLY 172 HA2 -0.04 0.28 0.74 -0.51 4.01 4.48 2dccA1 GLY 172 HA3 -0.08 0.02 0.29 -0.51 4.01 3.73 2dccA1 ALA 173 H 0.02 0.29 0.16 -0.55 8.40 8.32 2dccA1 ALA 173 HA 0.09 0.29 0.82 -0.75 4.34 4.78 2dccA1 ALA 173 HB3 0.03 -0.02 -0.12 -0.04 1.41 1.26 2dccA1 PHE 174 H -0.04 0.50 0.30 -0.55 8.34 8.55 2dccA1 PHE 174 HA -0.02 0.22 0.58 -0.75 4.62 4.64 2dccA1 PHE 174 HB2 -0.01 0.04 0.01 -0.04 3.15 3.15 2dccA1 PHE 174 HB3 -0.00 -0.03 -0.34 -0.04 3.06 2.65 2dccA1 PHE 174 HD2 -0.08 0.03 -0.14 -0.04 7.28 7.04 2dccA1 PHE 174 HE2 -0.59 -0.03 -0.17 -0.04 7.38 6.55 2dccA1 PHE 174 HZ -1.84 0.01 -0.16 -0.04 7.32 5.29 2dccA1 SER 175 H 0.05 0.64 0.30 -0.55 8.46 8.90 2dccA1 SER 175 HA -0.31 0.10 0.56 -0.75 4.49 4.09 2dccA1 SER 175 HB2 0.02 -0.07 0.18 -0.04 3.95 4.04 2dccA1 SER 175 HB3 -0.44 -0.03 -0.04 -0.04 3.93 3.38 2dccA1 VAL 176 H -0.46 0.76 0.37 -0.55 8.24 8.36 2dccA1 VAL 176 HA -0.38 0.12 0.87 -0.75 4.13 3.98 2dccA1 VAL 176 HB -0.32 0.07 0.09 -0.04 2.12 1.92 2dccA1 VAL 176 HG13 0.00 -0.02 -0.23 -0.04 0.97 0.68 2dccA1 VAL 176 HG23 -0.92 0.02 -0.11 -0.04 0.95 -0.10 2dccA1 TYR 177 H 0.15 0.18 0.19 -0.55 8.29 8.26 2dccA1 TYR 177 HA -0.04 0.30 0.79 -0.75 4.56 4.87 2dccA1 TYR 177 HB2 -0.07 -0.09 0.04 -0.04 3.06 2.90 2dccA1 TYR 177 HB3 0.03 0.12 -0.10 -0.04 2.98 2.99 2dccA1 TYR 177 HD2 -0.19 0.12 -0.21 -0.04 7.15 6.83 2dccA1 TYR 177 HE2 -0.08 -0.02 -0.04 -0.04 6.85 6.67 2dccA1 SER 178 H 0.20 0.41 0.06 -0.55 8.46 8.58 2dccA1 SER 178 HA 0.10 0.09 0.30 -0.75 4.49 4.23 2dccA1 SER 178 HB2 0.09 0.06 0.10 -0.04 3.95 4.16 2dccA1 SER 178 HB3 0.10 0.07 0.16 -0.04 3.93 4.21 2dccA1 ASP 179 H 0.33 0.26 -0.14 -0.55 8.40 8.30 2dccA1 ASP 179 HA 0.21 0.10 0.43 -0.75 4.63 4.62 2dccA1 ASP 179 HB2 0.27 0.03 0.12 -0.04 2.71 3.09 2dccA1 ASP 179 HB3 0.23 0.01 0.08 -0.04 2.70 2.98 2dccA1 PHE 180 H 0.42 0.45 -0.27 -0.55 8.34 8.39 2dccA1 PHE 180 HA 0.01 0.06 0.45 -0.75 4.62 4.38 2dccA1 PHE 180 HB2 -0.32 -0.09 0.08 -0.04 3.15 2.78 2dccA1 PHE 180 HB3 0.01 0.15 0.12 -0.04 3.06 3.30 2dccA1 PHE 180 HD2 -0.70 -0.02 -0.15 -0.04 7.28 6.37 2dccA1 PHE 180 HE2 -1.25 0.00 -0.14 -0.04 7.38 5.95 2dccA1 PHE 180 HZ -1.47 0.01 -0.16 -0.04 7.32 5.66 2dccA1 LEU 181 H 0.20 0.26 -0.22 -0.55 8.37 8.06 2dccA1 LEU 181 HA 0.27 0.03 0.30 -0.75 4.35 4.19 2dccA1 LEU 181 HB2 -0.02 0.10 0.09 -0.04 1.64 1.78 2dccA1 LEU 181 HB3 -0.44 0.00 0.05 -0.04 1.64 1.21 2dccA1 LEU 181 HG 0.05 -0.04 0.05 -0.04 1.64 1.66 2dccA1 LEU 181 HD13 -0.20 -0.01 0.02 -0.04 0.93 0.70 2dccA1 LEU 181 HD23 -0.28 -0.01 -0.07 -0.04 0.89 0.48 2dccA1 LEU 182 H 0.12 0.16 -0.44 -0.55 8.37 7.66 2dccA1 LEU 182 HA 0.07 0.25 0.74 -0.75 4.35 4.66 2dccA1 LEU 182 HB2 0.08 0.02 0.06 -0.04 1.64 1.76 2dccA1 LEU 182 HB3 0.02 -0.03 0.15 -0.04 1.64 1.74 2dccA1 LEU 182 HG 0.06 0.06 0.03 -0.04 1.64 1.75 2dccA1 LEU 182 HD13 0.09 0.01 -0.17 -0.04 0.93 0.81 2dccA1 LEU 182 HD23 0.06 -0.03 0.01 -0.04 0.89 0.89 2dccA1 TYR 183 H 0.01 0.46 -0.33 -0.55 8.29 7.88 2dccA1 TYR 183 HA -0.10 -0.07 0.38 -0.75 4.56 4.01 2dccA1 TYR 183 HB2 -0.35 -0.02 0.15 -0.04 3.06 2.81 2dccA1 TYR 183 HB3 -0.62 0.05 0.07 -0.04 2.98 2.45 2dccA1 TYR 183 HD2 -0.32 -0.03 -0.14 -0.04 7.15 6.62 2dccA1 TYR 183 HE2 0.06 0.10 -0.15 -0.04 6.85 6.82 2dccA1 LYS 184 H -0.84 -0.05 0.25 -0.55 8.42 7.23 2dccA1 LYS 184 HA -0.50 0.22 0.87 -0.75 4.32 4.16 2dccA1 LYS 184 HB2 -0.28 -0.04 0.11 -0.04 1.87 1.62 2dccA1 LYS 184 HB3 -0.26 -0.05 -0.04 -0.04 1.79 1.40 2dccA1 LYS 184 HG2 -0.15 -0.08 0.02 -0.04 1.46 1.21 2dccA1 LYS 184 HG3 -0.21 0.05 0.08 -0.04 1.46 1.34 2dccA1 LYS 184 HD2 -0.32 0.32 -0.40 -0.04 1.69 1.24 2dccA1 LYS 184 HD3 -0.18 0.16 -0.10 -0.04 1.68 1.53 2dccA1 LYS 184 HE2 -0.09 0.02 0.04 -0.04 2.99 2.92 2dccA1 LYS 184 HE3 -0.09 -0.11 0.04 -0.04 2.99 2.79 2dccA1 SER 185 H -0.77 0.12 0.24 -0.55 8.46 7.51 2dccA1 SER 185 HA -0.28 0.14 0.52 -0.75 4.49 4.11 2dccA1 SER 185 HB2 -0.11 -0.11 0.13 -0.04 3.95 3.83 2dccA1 SER 185 HB3 -0.17 0.20 -0.16 -0.04 3.93 3.76 2dccA1 GLY 186 H -0.02 0.11 0.11 -0.55 8.43 8.08 2dccA1 GLY 186 HA2 0.01 0.01 0.30 -0.51 4.01 3.82 2dccA1 GLY 186 HA3 0.02 0.13 0.48 -0.51 4.01 4.13 2dccA1 VAL 187 H 0.08 0.16 0.09 -0.55 8.24 8.01 2dccA1 VAL 187 HA 0.16 0.13 0.62 -0.75 4.13 4.28 2dccA1 VAL 187 HB 0.09 0.01 0.07 -0.04 2.12 2.24 2dccA1 VAL 187 HG13 0.16 0.01 -0.38 -0.04 0.97 0.73 2dccA1 VAL 187 HG23 0.06 0.01 -0.14 -0.04 0.95 0.84 2dccA1 TYR 188 H 0.41 0.72 0.22 -0.55 8.29 9.09 2dccA1 TYR 188 HA 0.27 0.07 0.49 -0.75 4.56 4.64 2dccA1 TYR 188 HB2 0.32 0.05 0.10 -0.04 3.06 3.48 2dccA1 TYR 188 HB3 0.28 0.07 0.24 -0.04 2.98 3.52 2dccA1 TYR 188 HD2 0.36 0.01 -0.11 -0.04 7.15 7.36 2dccA1 TYR 188 HE2 0.38 -0.01 -0.23 -0.04 6.85 6.95 2dccA1 GLN 189 H -0.38 0.32 0.20 -0.55 8.47 8.05 2dccA1 GLN 189 HA -0.34 0.04 0.73 -0.75 4.36 4.04 2dccA1 GLN 189 HB2 -0.15 0.02 0.07 -0.04 2.15 2.04 2dccA1 GLN 189 HB3 -0.25 0.03 0.01 -0.04 2.02 1.77 2dccA1 GLN 189 HG2 -0.24 0.01 -0.06 -0.04 2.40 2.06 2dccA1 GLN 189 HG3 -0.08 0.13 -0.26 -0.04 2.39 2.13 2dccA1 GLN 189 HE21 -0.06 0.01 -0.01 -0.04 6.97 6.87 2dccA1 GLN 189 HE22 -0.04 0.03 -0.04 -0.04 7.69 7.60 2dccA1 HIS 190 H 0.63 0.11 0.08 -0.55 8.41 8.69 2dccA1 HIS 190 HA -0.02 0.01 0.54 -0.75 4.63 4.40 2dccA1 HIS 190 HB2 0.31 0.02 0.08 -0.04 3.26 3.63 2dccA1 HIS 190 HB3 0.05 -0.02 0.15 -0.04 3.20 3.33 2dccA1 HIS 190 HD2 0.15 -0.06 0.05 -0.04 6.97 7.07 2dccA1 HIS 190 HE1 -0.76 0.02 -0.16 -0.04 7.75 6.81 2dccA1 VAL 191 H -0.04 -0.01 0.29 -0.55 8.24 7.93 2dccA1 VAL 191 HA -0.29 0.24 0.97 -0.75 4.13 4.29 2dccA1 VAL 191 HB -0.08 -0.00 0.07 -0.04 2.12 2.07 2dccA1 VAL 191 HG13 -0.08 0.05 -0.19 -0.04 0.97 0.72 2dccA1 VAL 191 HG23 -0.00 0.00 0.01 -0.04 0.95 0.92 2dccA1 SER 192 H 0.02 0.03 0.26 -0.55 8.46 8.23 2dccA1 SER 192 HA -0.03 0.19 0.63 -0.75 4.49 4.53 2dccA1 SER 192 HB2 -0.00 0.12 -0.26 -0.04 3.95 3.77 2dccA1 SER 192 HB3 0.07 -0.02 -0.03 -0.04 3.93 3.91 2dccA1 GLY 193 H 0.13 0.16 0.10 -0.55 8.43 8.27 2dccA1 GLY 193 HA2 0.15 0.05 0.41 -0.51 4.01 4.11 2dccA1 GLY 193 HA3 0.24 0.01 0.83 -0.51 4.01 4.58 2dccA1 GLU 194 H 0.13 0.13 0.18 -0.55 8.60 8.50 2dccA1 GLU 194 HA 0.18 0.10 0.50 -0.75 4.29 4.31 2dccA1 GLU 194 HB2 0.06 0.11 0.10 -0.04 2.09 2.32 2dccA1 GLU 194 HB3 0.08 -0.00 0.14 -0.04 1.99 2.16 2dccA1 GLU 194 HG2 0.07 -0.10 0.11 -0.04 2.34 2.38 2dccA1 GLU 194 HG3 0.05 0.01 -0.20 -0.04 2.34 2.16 2dccA1 ILE 195 H 0.10 0.12 0.18 -0.55 8.25 8.10 2dccA1 ILE 195 HA -0.53 0.07 0.53 -0.75 4.18 3.49 2dccA1 ILE 195 HB -0.08 0.01 0.11 -0.04 1.89 1.88 2dccA1 ILE 195 HG12 -0.16 0.02 -0.05 -0.04 1.49 1.26 2dccA1 ILE 195 HG13 -0.24 -0.00 -0.21 -0.04 1.21 0.71 2dccA1 ILE 195 HG23 -0.02 0.01 0.07 -0.04 0.93 0.95 2dccA1 ILE 195 HD13 -0.69 0.02 -0.05 -0.04 0.88 0.11 2dccA1 MET 196 H -0.29 0.90 0.51 -0.55 8.47 9.04 2dccA1 MET 196 HA -0.07 0.11 0.75 -0.75 4.52 4.55 2dccA1 MET 196 HB2 -0.14 0.06 0.01 -0.04 2.15 2.04 2dccA1 MET 196 HB3 -0.08 -0.03 0.02 -0.04 2.03 1.90 2dccA1 MET 196 HG2 -0.04 0.03 -0.14 -0.04 2.63 2.44 2dccA1 MET 196 HG3 -0.03 -0.06 -0.39 -0.04 2.56 2.05 2dccA1 MET 196 HE3 -0.00 -0.00 -0.20 -0.04 2.10 1.86 2dccA1 GLY 197 H -0.27 0.08 0.21 -0.55 8.43 7.90 2dccA1 GLY 197 HA2 -0.14 -0.01 0.28 -0.51 4.01 3.63 2dccA1 GLY 197 HA3 -0.11 0.28 0.90 -0.51 4.01 4.58 2dccA1 GLY 198 H -0.09 0.15 0.16 -0.55 8.43 8.10 2dccA1 GLY 198 HA2 -0.20 0.16 0.59 -0.51 4.01 4.06 2dccA1 GLY 198 HA3 -0.08 0.02 0.29 -0.51 4.01 3.72 2dccA1 HIS 199 H -0.26 0.49 0.31 -0.55 8.41 8.41 2dccA1 HIS 199 HA -0.10 0.08 0.87 -0.75 4.63 4.72 2dccA1 HIS 199 HB2 -0.32 0.04 -0.19 -0.04 3.26 2.75 2dccA1 HIS 199 HB3 -0.82 0.01 0.05 -0.04 3.20 2.39 2dccA1 HIS 199 HD2 -0.32 -0.02 -0.18 -0.04 6.97 6.40 2dccA1 HIS 199 HE1 0.04 -0.06 0.02 -0.04 7.75 7.71 2dccA1 ALA 200 H -0.13 0.05 0.09 -0.55 8.40 7.86 2dccA1 ALA 200 HA -0.05 0.30 1.00 -0.75 4.34 4.83 2dccA1 ALA 200 HB3 0.04 -0.02 -0.11 -0.04 1.41 1.27 2dccA1 ILE 201 H -0.04 0.62 0.34 -0.55 8.25 8.63 2dccA1 ILE 201 HA -0.16 0.15 0.82 -0.75 4.18 4.23 2dccA1 ILE 201 HB -0.02 0.06 -0.00 -0.04 1.89 1.88 2dccA1 ILE 201 HG12 0.15 0.02 -0.27 -0.04 1.49 1.34 2dccA1 ILE 201 HG13 0.02 -0.04 -0.25 -0.04 1.21 0.90 2dccA1 ILE 201 HG23 -0.13 -0.01 -0.23 -0.04 0.93 0.52 2dccA1 ILE 201 HD13 0.15 -0.01 -0.25 -0.04 0.88 0.74 2dccA1 ARG 202 H -0.06 0.48 0.27 -0.55 8.46 8.59 2dccA1 ARG 202 HA 0.01 0.31 1.21 -0.75 4.34 5.11 2dccA1 ARG 202 HB2 -0.01 -0.01 0.07 -0.04 1.90 1.91 2dccA1 ARG 202 HB3 -0.02 0.00 0.23 -0.04 1.80 1.98 2dccA1 ARG 202 HG2 0.06 -0.07 -0.27 -0.04 1.67 1.35 2dccA1 ARG 202 HG3 0.06 0.15 -0.02 -0.04 1.67 1.81 2dccA1 ARG 202 HD2 0.02 0.02 -0.25 -0.04 3.22 2.97 2dccA1 ARG 202 HD3 -0.02 -0.10 -0.16 -0.04 3.22 2.91 2dccA1 ILE 203 H -0.01 0.58 0.29 -0.55 8.25 8.56 2dccA1 ILE 203 HA 0.02 0.18 0.97 -0.75 4.18 4.60 2dccA1 ILE 203 HB -0.11 -0.00 0.13 -0.04 1.89 1.87 2dccA1 ILE 203 HG12 -0.40 -0.01 -0.09 -0.04 1.49 0.95 2dccA1 ILE 203 HG13 -0.15 -0.00 -0.21 -0.04 1.21 0.81 2dccA1 ILE 203 HG23 -0.02 -0.03 -0.03 -0.04 0.93 0.81 2dccA1 ILE 203 HD13 -0.12 -0.02 -0.21 -0.04 0.88 0.49 2dccA1 LEU 204 H 0.18 0.57 0.35 -0.55 8.37 8.92 2dccA1 LEU 204 HA 0.24 0.22 1.06 -0.75 4.35 5.13 2dccA1 LEU 204 HB2 0.20 -0.10 0.22 -0.04 1.64 1.92 2dccA1 LEU 204 HB3 0.17 0.08 -0.05 -0.04 1.64 1.80 2dccA1 LEU 204 HG 0.17 -0.03 -0.13 -0.04 1.64 1.61 2dccA1 LEU 204 HD13 0.14 0.00 -0.03 -0.04 0.93 1.01 2dccA1 LEU 204 HD23 0.26 0.03 -0.08 -0.04 0.89 1.06 2dccA1 GLY 205 H 0.39 0.24 0.20 -0.55 8.43 8.71 2dccA1 GLY 205 HA2 0.41 0.06 0.32 -0.51 4.01 4.29 2dccA1 GLY 205 HA3 0.17 0.19 0.75 -0.51 4.01 4.61 2dccA1 TRP 206 H -0.28 0.58 0.45 -0.55 7.97 8.18 2dccA1 TRP 206 HA -0.04 0.04 0.77 -0.75 4.62 4.63 2dccA1 TRP 206 HB2 -0.48 0.13 0.27 -0.04 3.23 3.12 2dccA1 TRP 206 HB3 -0.04 -0.01 -0.11 -0.04 3.23 3.03 2dccA1 TRP 206 HD1 -0.22 0.14 -0.26 -0.04 7.22 6.84 2dccA1 TRP 206 HE1 -0.05 0.36 -0.52 -0.04 10.20 9.95 2dccA1 TRP 206 HE3 0.34 -0.06 -0.23 -0.04 7.59 7.60 2dccA1 TRP 206 HZ2 -0.07 0.09 -0.17 -0.04 7.44 7.26 2dccA1 TRP 206 HZ3 -0.04 0.05 -0.03 -0.04 7.13 7.07 2dccA1 TRP 206 HH2 -0.25 0.06 -0.07 -0.04 7.19 6.89 2dccA1 GLY 207 H -0.66 0.54 0.38 -0.55 8.43 8.14 2dccA1 GLY 207 HA2 -0.17 0.22 0.56 -0.51 4.01 4.10 2dccA1 GLY 207 HA3 -0.49 0.00 0.39 -0.51 4.01 3.40 2dccA1 VAL 208 H -0.07 0.26 0.13 -0.55 8.24 8.00 2dccA1 VAL 208 HA -0.03 0.28 0.77 -0.75 4.13 4.39 2dccA1 VAL 208 HB 0.00 -0.03 0.01 -0.04 2.12 2.07 2dccA1 VAL 208 HG13 0.01 -0.04 -0.42 -0.04 0.97 0.48 2dccA1 VAL 208 HG23 -0.05 0.03 -0.23 -0.04 0.95 0.66 2dccA1 GLU 209 H 0.24 0.76 0.11 -0.55 8.60 9.16 2dccA1 GLU 209 HA 0.12 0.16 0.93 -0.75 4.29 4.75 2dccA1 GLU 209 HB2 0.18 0.02 -0.13 -0.04 2.09 2.12 2dccA1 GLU 209 HB3 0.13 0.03 0.07 -0.04 1.99 2.18 2dccA1 GLU 209 HG2 0.04 0.02 -0.20 -0.04 2.34 2.15 2dccA1 GLU 209 HG3 0.04 0.03 0.01 -0.04 2.34 2.38 2dccA1 ASN 210 H 0.05 0.21 0.09 -0.55 8.53 8.33 2dccA1 ASN 210 HA 0.02 0.06 0.32 -0.75 4.76 4.41 2dccA1 ASN 210 HB2 0.03 0.15 -0.13 -0.04 2.88 2.89 2dccA1 ASN 210 HB3 0.02 0.04 0.24 -0.04 2.79 3.04 2dccA1 ASN 210 HD21 0.01 0.01 0.01 -0.04 7.03 7.02 2dccA1 ASN 210 HD22 0.01 0.02 0.04 -0.04 7.74 7.77 2dccA1 GLY 211 H 0.03 0.05 -0.31 -0.55 8.43 7.66 2dccA1 GLY 211 HA2 0.01 0.00 0.21 -0.51 4.01 3.72 2dccA1 GLY 211 HA3 0.01 0.13 0.43 -0.51 4.01 4.07 2dccA1 THR 212 H 0.05 0.35 -0.68 -0.55 8.28 7.45 2dccA1 THR 212 HA 0.01 0.23 0.89 -0.75 4.39 4.77 2dccA1 THR 212 HB 0.09 0.02 0.15 -0.04 4.32 4.53 2dccA1 THR 212 HG23 0.04 0.02 -0.09 -0.04 1.22 1.15 2dccA1 PRO 213 HA -0.12 0.22 0.72 -0.51 4.44 4.75 2dccA1 PRO 213 HB2 -0.22 -0.01 0.05 -0.04 2.28 2.05 2dccA1 PRO 213 HB3 -0.13 0.03 0.12 -0.04 2.02 2.00 2dccA1 PRO 213 HG2 -0.07 0.03 0.26 -0.04 2.03 2.20 2dccA1 PRO 213 HG3 -0.08 0.04 0.15 -0.04 2.03 2.09 2dccA1 PRO 213 HD2 -0.02 0.06 0.32 -0.04 3.68 4.00 2dccA1 PRO 213 HD3 -0.03 0.23 0.21 -0.04 3.65 4.02 2dccA1 TYR 214 H -0.42 0.69 0.45 -0.55 8.29 8.46 2dccA1 TYR 214 HA -0.09 0.14 0.87 -0.75 4.56 4.73 2dccA1 TYR 214 HB2 0.10 -0.04 -0.04 -0.04 3.06 3.04 2dccA1 TYR 214 HB3 0.05 0.03 -0.39 -0.04 2.98 2.62 2dccA1 TYR 214 HD2 0.08 0.09 -0.57 -0.04 7.15 6.71 2dccA1 TYR 214 HE2 0.04 0.01 -0.46 -0.04 6.85 6.41 2dccA1 TRP 215 H 0.41 0.53 0.32 -0.55 7.97 8.69 2dccA1 TRP 215 HA 0.24 0.23 1.02 -0.75 4.62 5.36 2dccA1 TRP 215 HB2 0.08 -0.06 0.08 -0.04 3.23 3.29 2dccA1 TRP 215 HB3 0.09 0.08 -0.01 -0.04 3.23 3.36 2dccA1 TRP 215 HD1 0.09 0.13 -0.15 -0.04 7.22 7.24 2dccA1 TRP 215 HE1 0.04 -0.24 0.00 -0.04 10.20 9.97 2dccA1 TRP 215 HE3 0.26 0.26 0.10 -0.04 7.59 8.17 2dccA1 TRP 215 HZ2 -0.05 -0.15 -0.00 -0.04 7.44 7.20 2dccA1 TRP 215 HZ3 0.09 0.04 -0.14 -0.04 7.13 7.08 2dccA1 TRP 215 HH2 -0.17 0.06 -0.01 -0.04 7.19 7.04 2dccA1 LEU 216 H 0.49 0.72 0.09 -0.55 8.37 9.11 2dccA1 LEU 216 HA 0.21 0.13 0.69 -0.75 4.35 4.62 2dccA1 LEU 216 HB2 0.30 -0.02 -0.16 -0.04 1.64 1.73 2dccA1 LEU 216 HB3 0.24 -0.10 -0.04 -0.04 1.64 1.70 2dccA1 LEU 216 HG 0.13 0.03 -0.30 -0.04 1.64 1.46 2dccA1 LEU 216 HD13 0.00 0.02 -0.07 -0.04 0.93 0.84 2dccA1 LEU 216 HD23 -0.02 0.01 -0.10 -0.04 0.89 0.74 2dccA1 VAL 217 H -0.14 0.72 0.38 -0.55 8.24 8.66 2dccA1 VAL 217 HA -0.06 0.26 1.26 -0.75 4.13 4.84 2dccA1 VAL 217 HB -1.88 -0.02 -0.06 -0.04 2.12 0.11 2dccA1 VAL 217 HG13 -0.25 0.01 -0.29 -0.04 0.97 0.41 2dccA1 VAL 217 HG23 -0.24 0.01 -0.35 -0.04 0.95 0.32 2dccA1 GLY 218 H -0.04 0.73 0.38 -0.55 8.43 8.95 2dccA1 GLY 218 HA2 -0.31 0.15 0.96 -0.51 4.01 4.31 2dccA1 GLY 218 HA3 -0.19 0.11 0.39 -0.51 4.01 3.81 2dccA1 ASN 219 H -0.03 0.59 0.31 -0.55 8.53 8.85 2dccA1 ASN 219 HA -0.16 0.04 0.66 -0.75 4.76 4.54 2dccA1 ASN 219 HB2 0.14 0.02 -0.02 -0.04 2.88 2.97 2dccA1 ASN 219 HB3 -0.28 0.10 0.02 -0.04 2.79 2.58 2dccA1 ASN 219 HD21 -3.59 -0.03 -0.09 -0.04 7.03 3.28 2dccA1 ASN 219 HD22 -2.87 0.08 -0.12 -0.04 7.74 4.80 2dccA1 SER 220 H -0.55 0.12 0.09 -0.55 8.46 7.57 2dccA1 SER 220 HA -0.19 0.30 0.87 -0.75 4.49 4.72 2dccA1 SER 220 HB2 -0.49 -0.13 0.10 -0.04 3.95 3.38 2dccA1 SER 220 HB3 -0.16 0.08 -0.06 -0.04 3.93 3.75 2dccA1 TRP 221 H -0.20 0.28 -0.26 -0.55 7.97 7.25 2dccA1 TRP 221 HA -0.97 0.08 1.00 -0.75 4.62 3.98 2dccA1 TRP 221 HB2 -0.62 0.10 0.08 -0.04 3.23 2.74 2dccA1 TRP 221 HB3 -0.69 -0.01 0.22 -0.04 3.23 2.71 2dccA1 TRP 221 HD1 -0.63 0.23 -0.52 -0.04 7.22 6.25 2dccA1 TRP 221 HE1 -0.24 -0.01 -0.06 -0.04 10.20 9.85 2dccA1 TRP 221 HE3 -2.27 0.10 -0.04 -0.04 7.59 5.34 2dccA1 TRP 221 HZ2 -0.83 -0.02 -0.07 -0.04 7.44 6.48 2dccA1 TRP 221 HZ3 -0.49 0.07 -0.08 -0.04 7.13 6.59 2dccA1 TRP 221 HH2 -0.26 -0.04 -0.11 -0.04 7.19 6.74 2dccA1 ASN 222 H -0.00 0.47 -0.12 -0.55 8.53 8.34 2dccA1 ASN 222 HA 0.07 0.10 0.12 -0.75 4.76 4.30 2dccA1 ASN 222 HB2 0.18 -0.02 -0.32 -0.04 2.88 2.68 2dccA1 ASN 222 HB3 0.19 -0.02 0.16 -0.04 2.79 3.08 2dccA1 ASN 222 HD21 0.08 0.03 -0.01 -0.04 7.03 7.08 2dccA1 ASN 222 HD22 0.10 -0.03 -0.03 -0.04 7.74 7.74 2dccA1 THR 223 H 0.11 0.10 0.08 -0.55 8.28 8.02 2dccA1 THR 223 HA 0.15 0.26 0.30 -0.75 4.39 4.35 2dccA1 THR 223 HB 0.11 0.03 0.04 -0.04 4.32 4.45 2dccA1 THR 223 HG23 0.08 0.04 0.00 -0.04 1.22 1.30 2dccA1 ASP 224 H 0.16 0.04 -0.14 -0.55 8.40 7.92 2dccA1 ASP 224 HA 0.09 0.20 0.73 -0.75 4.63 4.90 2dccA1 ASP 224 HB2 0.08 0.06 0.15 -0.04 2.71 2.96 2dccA1 ASP 224 HB3 0.08 -0.05 0.04 -0.04 2.70 2.74 2dccA1 TRP 225 H 0.36 0.17 -0.49 -0.55 7.97 7.46 2dccA1 TRP 225 HA 0.13 0.19 0.83 -0.75 4.62 5.01 2dccA1 TRP 225 HB2 0.25 0.01 0.06 -0.04 3.23 3.51 2dccA1 TRP 225 HB3 0.21 0.04 -0.03 -0.04 3.23 3.41 2dccA1 TRP 225 HD1 0.26 0.28 0.10 -0.04 7.22 7.83 2dccA1 TRP 225 HE1 0.16 0.31 0.12 -0.04 10.20 10.75 2dccA1 TRP 225 HE3 0.08 0.00 -0.42 -0.04 7.59 7.22 2dccA1 TRP 225 HZ2 -1.03 0.10 -0.06 -0.04 7.44 6.42 2dccA1 TRP 225 HZ3 0.15 0.01 -0.42 -0.04 7.13 6.83 2dccA1 TRP 225 HH2 -0.95 -0.09 -0.17 -0.04 7.19 5.94 2dccA1 GLY 226 H -1.26 0.24 0.14 -0.55 8.43 7.00 2dccA1 GLY 226 HA2 -0.89 0.31 0.27 -0.51 4.01 3.19 2dccA1 GLY 226 HA3 -1.18 -0.01 0.28 -0.51 4.01 2.59 2dccA1 ASP 227 H 0.10 0.58 0.17 -0.55 8.40 8.70 2dccA1 ASP 227 HA -0.01 0.15 0.82 -0.75 4.63 4.84 2dccA1 ASP 227 HB2 0.10 0.06 0.10 -0.04 2.71 2.93 2dccA1 ASP 227 HB3 0.23 -0.01 0.10 -0.04 2.70 2.98 2dccA1 ASN 228 H 0.06 0.35 -0.06 -0.55 8.53 8.34 2dccA1 ASN 228 HA 0.13 0.21 0.40 -0.75 4.76 4.75 2dccA1 ASN 228 HB2 0.23 0.18 0.04 -0.04 2.88 3.30 2dccA1 ASN 228 HB3 0.20 -0.03 0.26 -0.04 2.79 3.18 2dccA1 ASN 228 HD21 0.03 -0.04 -0.03 -0.04 7.03 6.95 2dccA1 ASN 228 HD22 0.05 0.02 -0.08 -0.04 7.74 7.69 2dccA1 GLY 229 H 0.21 0.41 -0.32 -0.55 8.43 8.18 2dccA1 GLY 229 HA2 0.36 0.12 0.30 -0.51 4.01 4.29 2dccA1 GLY 229 HA3 0.06 0.07 0.63 -0.51 4.01 4.26 2dccA1 PHE 230 H 0.45 0.45 -0.48 -0.55 8.34 8.21 2dccA1 PHE 230 HA 0.21 0.10 1.04 -0.75 4.62 5.22 2dccA1 PHE 230 HB2 0.09 0.06 0.04 -0.04 3.15 3.31 2dccA1 PHE 230 HB3 0.04 -0.04 0.15 -0.04 3.06 3.17 2dccA1 PHE 230 HD2 0.05 0.05 -0.20 -0.04 7.28 7.14 2dccA1 PHE 230 HE2 0.04 0.04 -0.03 -0.04 7.38 7.39 2dccA1 PHE 230 HZ 0.04 0.16 -0.10 -0.04 7.32 7.38 2dccA1 PHE 231 H 0.08 0.69 0.39 -0.55 8.34 8.95 2dccA1 PHE 231 HA 0.09 0.08 0.48 -0.75 4.62 4.51 2dccA1 PHE 231 HB2 -1.22 -0.02 0.06 -0.04 3.15 1.93 2dccA1 PHE 231 HB3 -0.15 0.10 -0.22 -0.04 3.06 2.75 2dccA1 PHE 231 HD2 0.12 0.07 -0.39 -0.04 7.28 7.05 2dccA1 PHE 231 HE2 -0.18 -0.03 -0.27 -0.04 7.38 6.86 2dccA1 PHE 231 HZ -0.31 -0.02 -0.23 -0.04 7.32 6.72 2dccA1 LYS 232 H 0.11 0.28 0.20 -0.55 8.42 8.45 2dccA1 LYS 232 HA 0.04 0.43 1.07 -0.75 4.32 5.11 2dccA1 LYS 232 HB2 -0.03 0.17 0.06 -0.04 1.87 2.02 2dccA1 LYS 232 HB3 -0.33 -0.04 -0.05 -0.04 1.79 1.33 2dccA1 LYS 232 HG2 -0.32 0.04 -0.16 -0.04 1.46 0.97 2dccA1 LYS 232 HG3 -0.08 -0.04 -0.23 -0.04 1.46 1.06 2dccA1 LYS 232 HD2 -0.38 -0.03 -0.20 -0.04 1.69 1.04 2dccA1 LYS 232 HD3 -1.88 -0.03 -0.22 -0.04 1.68 -0.49 2dccA1 LYS 232 HE2 -0.27 0.02 -0.16 -0.04 2.99 2.54 2dccA1 LYS 232 HE3 -0.15 0.03 -0.12 -0.04 2.99 2.71 2dccA1 ILE 233 H 0.29 0.41 0.31 -0.55 8.25 8.70 2dccA1 ILE 233 HA 0.39 0.17 0.94 -0.75 4.18 4.93 2dccA1 ILE 233 HB 0.45 0.02 -0.15 -0.04 1.89 2.16 2dccA1 ILE 233 HG12 0.56 0.10 0.13 -0.04 1.49 2.24 2dccA1 ILE 233 HG13 0.27 -0.04 -0.06 -0.04 1.21 1.34 2dccA1 ILE 233 HG23 0.25 0.02 -0.08 -0.04 0.93 1.07 2dccA1 ILE 233 HD13 0.42 0.01 -0.12 -0.04 0.88 1.15 2dccA1 LEU 234 H 0.22 0.50 0.19 -0.55 8.37 8.74 2dccA1 LEU 234 HA 0.10 0.23 0.49 -0.75 4.35 4.42 2dccA1 LEU 234 HB2 -0.09 0.10 0.12 -0.04 1.64 1.73 2dccA1 LEU 234 HB3 -0.07 -0.14 0.16 -0.04 1.64 1.56 2dccA1 LEU 234 HG 0.02 -0.13 -0.28 -0.04 1.64 1.21 2dccA1 LEU 234 HD13 -0.02 0.07 0.09 -0.04 0.93 1.02 2dccA1 LEU 234 HD23 -0.19 -0.02 -0.01 -0.04 0.89 0.64 2dccA1 ARG 235 H -0.04 0.68 0.22 -0.55 8.46 8.76 2dccA1 ARG 235 HA 0.10 0.04 0.88 -0.75 4.34 4.61 2dccA1 ARG 235 HB2 -1.48 0.03 -0.25 -0.04 1.90 0.16 2dccA1 ARG 235 HB3 -0.49 0.03 -0.38 -0.04 1.80 0.91 2dccA1 ARG 235 HG2 -0.54 0.01 -0.36 -0.04 1.67 0.74 2dccA1 ARG 235 HG3 -0.88 -0.16 -0.04 -0.04 1.67 0.55 2dccA1 ARG 235 HD2 -1.36 -0.01 -0.08 -0.04 3.22 1.73 2dccA1 ARG 235 HD3 -2.76 0.03 -0.12 -0.04 3.22 0.33 2dccA1 GLY 236 H 0.16 0.08 0.12 -0.55 8.43 8.24 2dccA1 GLY 236 HA2 0.00 -0.01 0.37 -0.51 4.01 3.86 2dccA1 GLY 236 HA3 -0.05 0.30 0.76 -0.51 4.01 4.52 2dccA1 GLN 237 H 0.12 0.07 -0.25 -0.55 8.47 7.87 2dccA1 GLN 237 HA 0.07 0.30 0.88 -0.75 4.36 4.86 2dccA1 GLN 237 HB2 0.11 -0.04 -0.05 -0.04 2.15 2.12 2dccA1 GLN 237 HB3 0.09 0.04 0.11 -0.04 2.02 2.22 2dccA1 GLN 237 HG2 0.03 0.08 -0.10 -0.04 2.40 2.37 2dccA1 GLN 237 HG3 0.02 -0.01 -0.38 -0.04 2.39 1.98 2dccA1 GLN 237 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.92 2dccA1 GLN 237 HE22 -0.01 0.06 -0.05 -0.04 7.69 7.66 2dccA1 ASP 238 H 0.18 0.04 -0.10 -0.55 8.40 7.97 2dccA1 ASP 238 HA 0.18 -0.10 0.25 -0.75 4.63 4.21 2dccA1 ASP 238 HB2 0.10 0.06 -0.11 -0.04 2.71 2.72 2dccA1 ASP 238 HB3 0.10 0.22 -0.02 -0.04 2.70 2.96 2dccA1 HIS 239 H 0.30 0.04 -0.29 -0.55 8.41 7.92 2dccA1 HIS 239 HA 0.14 0.13 0.40 -0.75 4.63 4.55 2dccA1 HIS 239 HB2 0.13 -0.00 0.00 -0.04 3.26 3.36 2dccA1 HIS 239 HB3 0.19 0.11 0.10 -0.04 3.20 3.56 2dccA1 HIS 239 HD2 0.25 0.06 -0.02 -0.04 6.97 7.22 2dccA1 HIS 239 HE1 0.06 0.21 0.12 -0.04 7.75 8.10 2dccA1 CYS 240 H -0.10 0.22 0.26 -0.55 8.50 8.33 2dccA1 CYS 240 HA 0.07 0.06 0.40 -0.75 4.58 4.36 2dccA1 CYS 240 HB2 0.18 0.19 -0.07 -0.04 2.97 3.22 2dccA1 CYS 240 HB3 0.28 -0.03 0.31 -0.04 2.97 3.50 2dccA1 GLY 241 H 0.10 0.50 -0.50 -0.55 8.43 7.99 2dccA1 GLY 241 HA2 0.08 0.04 0.28 -0.51 4.01 3.91 2dccA1 GLY 241 HA3 0.08 0.10 0.49 -0.51 4.01 4.18 2dccA1 ILE 242 H 0.15 0.50 -0.40 -0.55 8.25 7.95 2dccA1 ILE 242 HA 0.09 0.23 0.24 -0.75 4.18 3.98 2dccA1 ILE 242 HB 0.11 0.13 0.03 -0.04 1.89 2.11 2dccA1 ILE 242 HG12 -0.12 0.00 -0.06 -0.04 1.49 1.27 2dccA1 ILE 242 HG13 0.00 0.02 -0.10 -0.04 1.21 1.09 2dccA1 ILE 242 HG23 0.28 -0.01 -0.09 -0.04 0.93 1.08 2dccA1 ILE 242 HD13 -0.67 -0.01 -0.17 -0.04 0.88 -0.01 2dccA1 GLU 243 H 0.09 -0.04 -0.40 -0.55 8.60 7.69 2dccA1 GLU 243 HA -0.12 0.27 0.78 -0.75 4.29 4.47 2dccA1 GLU 243 HB2 0.12 -0.08 0.00 -0.04 2.09 2.09 2dccA1 GLU 243 HB3 0.07 0.01 0.04 -0.04 1.99 2.07 2dccA1 GLU 243 HG2 0.32 0.05 -0.05 -0.04 2.34 2.62 2dccA1 GLU 243 HG3 0.15 0.12 -0.20 -0.04 2.34 2.37 2dccA1 SER 244 H 0.03 0.56 -0.25 -0.55 8.46 8.25 2dccA1 SER 244 HA 0.02 0.12 0.65 -0.75 4.49 4.53 2dccA1 SER 244 HB2 0.03 -0.00 0.12 -0.04 3.95 4.06 2dccA1 SER 244 HB3 0.04 -0.14 0.09 -0.04 3.93 3.88 2dccA1 GLU 245 H -0.01 0.15 -0.19 -0.55 8.60 8.00 2dccA1 GLU 245 HA -0.01 0.24 0.83 -0.75 4.29 4.60 2dccA1 GLU 245 HB2 0.02 -0.00 -0.22 -0.04 2.09 1.85 2dccA1 GLU 245 HB3 0.02 -0.04 0.09 -0.04 1.99 2.02 2dccA1 GLU 245 HG2 0.02 0.05 0.01 -0.04 2.34 2.38 2dccA1 GLU 245 HG3 0.04 0.00 -0.01 -0.04 2.34 2.33 2dccA1 ILE 246 H -0.06 0.22 -0.11 -0.55 8.25 7.75 2dccA1 ILE 246 HA -0.11 0.28 0.81 -0.75 4.18 4.41 2dccA1 ILE 246 HB -0.09 0.07 0.09 -0.04 1.89 1.92 2dccA1 ILE 246 HG12 -0.24 -0.03 -0.00 -0.04 1.49 1.17 2dccA1 ILE 246 HG13 -0.20 0.04 0.01 -0.04 1.21 1.01 2dccA1 ILE 246 HG23 -0.14 -0.00 -0.10 -0.04 0.93 0.65 2dccA1 ILE 246 HD13 -0.11 -0.05 -0.09 -0.04 0.88 0.58 2dccA1 VAL 247 H -0.20 0.71 0.47 -0.55 8.24 8.67 2dccA1 VAL 247 HA -0.30 0.14 1.09 -0.75 4.13 4.31 2dccA1 VAL 247 HB -0.50 0.08 0.06 -0.04 2.12 1.72 2dccA1 VAL 247 HG13 -0.07 -0.03 -0.27 -0.04 0.97 0.55 2dccA1 VAL 247 HG23 -0.20 -0.02 -0.13 -0.04 0.95 0.56 2dccA1 ALA 248 H -0.87 0.66 0.36 -0.55 8.40 8.01 2dccA1 ALA 248 HA -2.61 0.11 0.58 -0.75 4.34 1.67 2dccA1 ALA 248 HB3 -0.51 0.02 -0.02 -0.04 1.41 0.86 2dccA1 GLY 249 H -0.37 0.46 0.21 -0.55 8.43 8.18 2dccA1 GLY 249 HA2 -0.43 -0.09 0.25 -0.51 4.01 3.23 2dccA1 GLY 249 HA3 0.35 0.21 0.47 -0.51 4.01 4.53 2dccA1 MET 250 H 0.18 0.16 0.18 -0.55 8.47 8.44 2dccA1 MET 250 HA 0.21 0.32 1.01 -0.75 4.52 5.30 2dccA1 MET 250 HB2 0.06 -0.12 0.03 -0.04 2.15 2.08 2dccA1 MET 250 HB3 -0.03 0.20 0.03 -0.04 2.03 2.19 2dccA1 MET 250 HG2 0.27 -0.19 -0.31 -0.04 2.63 2.35 2dccA1 MET 250 HG3 0.06 -0.03 -0.08 -0.04 2.56 2.47 2dccA1 MET 250 HE3 -0.40 0.01 0.00 -0.04 2.10 1.67 2dccA1 PRO 251 HA -0.31 -0.02 0.66 -0.51 4.44 4.25 2dccA1 PRO 251 HB2 0.22 0.17 0.07 -0.04 2.28 2.70 2dccA1 PRO 251 HB3 0.61 -0.05 0.05 -0.04 2.02 2.58 2dccA1 PRO 251 HG2 0.17 0.13 0.08 -0.04 2.03 2.37 2dccA1 PRO 251 HG3 0.28 0.18 -0.03 -0.04 2.03 2.42 2dccA1 PRO 251 HD2 0.02 0.08 0.25 -0.04 3.68 3.99 2dccA1 PRO 251 HD3 0.46 0.11 0.10 -0.04 3.65 4.28 2dccA1 CYS 252 H -0.12 0.51 0.27 -0.55 8.50 8.62 2dccA1 CYS 252 HA -0.07 0.00 0.48 -0.75 4.58 4.25 2dccA1 CYS 252 HB2 -0.03 0.06 0.07 -0.04 2.97 3.03 2dccA1 CYS 252 HB3 -0.06 -0.06 -0.02 -0.04 2.97 2.78 2dccA1 THR 253 H -0.02 0.04 0.07 -0.55 8.28 7.83 2dccA1 THR 253 HA 0.01 -0.02 0.20 -0.75 4.39 3.82 2dccA1 THR 253 HB 0.02 -0.02 0.06 -0.04 4.32 4.34 2dccA1 THR 253 HG23 -0.01 -0.03 -0.06 -0.04 1.22 1.07