============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. HIS 17 0.900 2.293 -7.873 21.101 -99.200 -91.000 PHE 19 1.000 4.877 -1.564 22.528 -99.200 -91.000 TYR 30 0.840 19.543 22.764 36.111 -99.200 -91.000 PHE 48 1.000 8.687 -5.235 21.807 -99.200 -91.000 TYR 50 0.840 10.952 -2.587 28.691 -99.200 -91.000 PHE 57 1.000 9.800 3.401 27.737 -99.200 -91.000 PHE 61 1.000 15.044 14.420 33.643 -99.200 -91.000 TYR 64 0.840 23.517 20.497 27.177 -99.200 -91.000 TYR 71 0.840 16.998 23.527 20.803 -99.200 -91.000 PHE 72 1.000 18.334 18.915 23.850 -99.200 -91.000 PHE 76 1.000 11.029 21.240 28.788 -99.200 -91.000 TYR 80 0.840 12.598 18.395 23.846 -99.200 -91.000 HIS 81 0.900 8.305 18.237 17.263 -99.200 -91.000 TRP 82 1.040 12.476 13.057 21.694 -99.200 -91.000 TRP6 82 1.020 12.460 10.809 20.972 -99.200 -91.000 TYR 88 0.840 17.546 -1.766 16.337 -99.200 -91.000 PHE 107 1.000 11.150 17.712 32.442 -99.200 -91.000 PHE 108 1.000 2.625 16.013 33.344 -99.200 -91.000 TYR 109 0.840 9.197 12.276 28.963 -99.200 -91.000 PHE 113 1.000 9.922 1.597 19.483 -99.200 -91.000 PHE 118 1.000 13.453 -4.962 15.203 -99.200 -91.000 TRP 132 1.040 20.140 0.440 24.111 -99.200 -91.000 TRP6 132 1.020 20.334 0.127 21.771 -99.200 -91.000 TYR 140 0.840 24.652 17.096 12.747 -99.200 -91.000 HIS 161 0.900 29.490 -5.221 21.114 -99.200 -91.000 TYR 162 0.840 20.404 -6.074 16.243 -99.200 -91.000 PHE 166 1.000 19.293 4.814 18.753 -99.200 -91.000 TYR 170 0.840 17.407 15.709 19.986 -99.200 -91.000 HIS 182 0.900 25.774 20.207 22.239 -99.200 -91.000 HIS 186 0.900 23.010 9.954 25.191 -99.200 -91.000 HIS 193 0.900 14.591 -7.827 33.931 -99.200 -91.000 TYR 197 0.840 13.118 -7.471 30.400 -99.200 -91.000 TYR 203 0.840 21.380 5.912 36.561 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3adfB1 LYS 5 HA 0.07 -0.05 0.21 -0.75 4.32 3.80 3adfB1 LYS 5 HB2 -0.02 0.02 0.02 -0.04 1.87 1.84 3adfB1 LYS 5 HB3 0.02 0.02 -0.01 -0.04 1.79 1.78 3adfB1 LYS 5 HG2 0.01 -0.04 0.06 -0.04 1.46 1.44 3adfB1 LYS 5 HG3 0.01 -0.01 0.04 -0.04 1.46 1.46 3adfB1 LYS 5 HD2 -0.05 0.04 0.04 -0.04 1.69 1.68 3adfB1 LYS 5 HD3 -0.01 -0.04 0.04 -0.04 1.68 1.63 3adfB1 LYS 5 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.91 3adfB1 LYS 5 HE3 -0.02 0.07 -0.05 -0.04 2.99 2.95 3adfB1 PRO 6 HA 0.27 -0.01 0.36 -0.51 4.44 4.55 3adfB1 PRO 6 HB2 0.06 0.01 0.06 -0.04 2.28 2.37 3adfB1 PRO 6 HB3 0.06 -0.01 0.11 -0.04 2.02 2.14 3adfB1 PRO 6 HG2 0.00 0.01 0.09 -0.04 2.03 2.09 3adfB1 PRO 6 HG3 -0.04 0.04 0.08 -0.04 2.03 2.06 3adfB1 PRO 6 HD2 0.03 0.07 0.18 -0.04 3.68 3.92 3adfB1 PRO 6 HD3 0.02 0.13 0.18 -0.04 3.65 3.94 3adfB1 GLU 7 H 0.07 0.12 -0.21 -0.55 8.60 8.03 3adfB1 GLU 7 HA 0.13 0.34 1.05 -0.75 4.29 5.05 3adfB1 GLU 7 HB2 0.07 -0.02 0.00 -0.04 2.09 2.10 3adfB1 GLU 7 HB3 0.05 -0.08 0.08 -0.04 1.99 2.00 3adfB1 GLU 7 HG2 0.03 -0.04 -0.23 -0.04 2.34 2.06 3adfB1 GLU 7 HG3 0.07 0.09 -0.08 -0.04 2.34 2.38 3adfB1 MET 8 H 0.20 0.47 0.33 -0.55 8.47 8.93 3adfB1 MET 8 HA -0.05 0.23 1.03 -0.75 4.52 4.97 3adfB1 MET 8 HB2 0.29 -0.10 0.02 -0.04 2.15 2.33 3adfB1 MET 8 HB3 -0.38 0.05 -0.03 -0.04 2.03 1.63 3adfB1 MET 8 HG2 -0.01 0.08 -0.38 -0.04 2.63 2.28 3adfB1 MET 8 HG3 -0.17 -0.06 -0.10 -0.04 2.56 2.18 3adfB1 MET 8 HE3 -1.03 0.00 -0.30 -0.04 2.10 0.73 3adfB1 LYS 9 H -0.08 0.80 0.48 -0.55 8.42 9.06 3adfB1 LYS 9 HA 0.02 0.17 0.99 -0.75 4.32 4.74 3adfB1 LYS 9 HB2 -0.10 -0.05 0.12 -0.04 1.87 1.80 3adfB1 LYS 9 HB3 -0.09 0.02 0.17 -0.04 1.79 1.86 3adfB1 LYS 9 HG2 -0.02 0.02 0.07 -0.04 1.46 1.49 3adfB1 LYS 9 HG3 -0.02 -0.01 0.01 -0.04 1.46 1.40 3adfB1 LYS 9 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.58 3adfB1 LYS 9 HD3 -0.03 0.00 0.03 -0.04 1.68 1.64 3adfB1 LYS 9 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 3adfB1 LYS 9 HE3 -0.00 -0.03 0.00 -0.04 2.99 2.92 3adfB1 ILE 10 H -0.05 0.62 0.43 -0.55 8.25 8.70 3adfB1 ILE 10 HA -0.05 0.20 1.00 -0.75 4.18 4.57 3adfB1 ILE 10 HB -0.08 -0.18 -0.00 -0.04 1.89 1.59 3adfB1 ILE 10 HG12 0.35 0.05 -0.18 -0.04 1.49 1.66 3adfB1 ILE 10 HG13 0.24 0.00 -0.54 -0.04 1.21 0.87 3adfB1 ILE 10 HG23 -0.37 0.01 -0.31 -0.04 0.93 0.21 3adfB1 ILE 10 HD13 -0.27 -0.00 -0.30 -0.04 0.88 0.27 3adfB1 LYS 11 H -0.41 0.83 0.39 -0.55 8.42 8.67 3adfB1 LYS 11 HA -0.15 0.26 0.93 -0.75 4.32 4.60 3adfB1 LYS 11 HB2 -0.20 -0.02 0.13 -0.04 1.87 1.75 3adfB1 LYS 11 HB3 -0.55 0.02 0.19 -0.04 1.79 1.41 3adfB1 LYS 11 HG2 0.25 -0.06 0.00 -0.04 1.46 1.61 3adfB1 LYS 11 HG3 0.09 0.02 -0.15 -0.04 1.46 1.37 3adfB1 LYS 11 HD2 -0.01 0.17 0.24 -0.04 1.69 2.06 3adfB1 LYS 11 HD3 0.03 -0.05 0.09 -0.04 1.68 1.72 3adfB1 LYS 11 HE2 0.06 -0.04 0.03 -0.04 2.99 2.99 3adfB1 LYS 11 HE3 0.11 -0.04 -0.00 -0.04 2.99 3.02 3adfB1 LEU 12 H -0.05 0.61 0.41 -0.55 8.37 8.79 3adfB1 LEU 12 HA 0.06 0.16 0.93 -0.75 4.35 4.75 3adfB1 LEU 12 HB2 0.21 0.07 -0.03 -0.04 1.64 1.85 3adfB1 LEU 12 HB3 -0.30 0.03 -0.27 -0.04 1.64 1.06 3adfB1 LEU 12 HG -0.03 -0.04 -0.08 -0.04 1.64 1.45 3adfB1 LEU 12 HD13 0.21 -0.01 -0.46 -0.04 0.93 0.62 3adfB1 LEU 12 HD23 0.14 0.01 -0.25 -0.04 0.89 0.75 3adfB1 CYS 13 H 0.15 0.62 0.39 -0.55 8.50 9.10 3adfB1 CYS 13 HA 0.12 0.23 1.03 -0.75 4.58 5.20 3adfB1 CYS 13 HB2 0.09 -0.02 0.06 -0.04 2.97 3.06 3adfB1 CYS 13 HB3 0.09 -0.03 0.24 -0.04 2.97 3.22 3adfB1 MET 14 H 0.21 0.69 0.31 -0.55 8.47 9.14 3adfB1 MET 14 HA 0.13 0.32 1.13 -0.75 4.52 5.35 3adfB1 MET 14 HB2 0.32 0.03 -0.11 -0.04 2.15 2.35 3adfB1 MET 14 HB3 0.41 -0.06 0.06 -0.04 2.03 2.40 3adfB1 MET 14 HG2 0.13 -0.06 -0.58 -0.04 2.63 2.08 3adfB1 MET 14 HG3 0.11 0.07 -0.27 -0.04 2.56 2.42 3adfB1 MET 14 HE3 0.17 -0.01 -0.27 -0.04 2.10 1.95 3adfB1 ARG 15 H 0.01 0.75 0.39 -0.55 8.46 9.06 3adfB1 ARG 15 HA -0.11 0.23 1.17 -0.75 4.34 4.87 3adfB1 ARG 15 HB2 -0.04 0.01 0.22 -0.04 1.90 2.05 3adfB1 ARG 15 HB3 -0.08 -0.01 0.09 -0.04 1.80 1.76 3adfB1 ARG 15 HG2 -0.03 0.00 0.06 -0.04 1.67 1.66 3adfB1 ARG 15 HG3 0.01 -0.03 -0.16 -0.04 1.67 1.45 3adfB1 ARG 15 HD2 -0.02 -0.01 -0.00 -0.04 3.22 3.15 3adfB1 ARG 15 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.14 3adfB1 GLY 16 H -0.57 0.64 0.41 -0.55 8.43 8.36 3adfB1 GLY 16 HA2 -0.19 0.20 1.07 -0.51 4.01 4.57 3adfB1 GLY 16 HA3 -0.65 -0.02 0.24 -0.51 4.01 3.07 3adfB1 THR 17 H 0.03 0.57 0.39 -0.55 8.28 8.73 3adfB1 THR 17 HA 0.12 0.43 0.68 -0.75 4.39 4.87 3adfB1 THR 17 HB 0.02 -0.06 0.05 -0.04 4.32 4.29 3adfB1 THR 17 HG23 0.07 -0.03 -0.40 -0.04 1.22 0.82 3adfB1 VAL 18 H 0.32 0.70 0.15 -0.55 8.24 8.86 3adfB1 VAL 18 HA 0.14 0.15 0.91 -0.75 4.13 4.58 3adfB1 VAL 18 HB -0.23 0.08 0.01 -0.04 2.12 1.94 3adfB1 VAL 18 HG13 -0.17 -0.02 -0.18 -0.04 0.97 0.57 3adfB1 VAL 18 HG23 -0.20 -0.01 -0.29 -0.04 0.95 0.41 3adfB1 ASN 19 H 0.14 0.53 0.20 -0.55 8.53 8.86 3adfB1 ASN 19 HA 0.09 -0.05 0.41 -0.75 4.76 4.47 3adfB1 ASN 19 HB2 0.14 0.08 -0.15 -0.04 2.88 2.91 3adfB1 ASN 19 HB3 0.11 0.06 0.27 -0.04 2.79 3.19 3adfB1 ASN 19 HD21 0.15 0.55 0.11 -0.04 7.03 7.80 3adfB1 ASN 19 HD22 0.10 0.03 0.04 -0.04 7.74 7.87 3adfB1 GLY 20 H 0.10 0.07 -0.36 -0.55 8.43 7.69 3adfB1 GLY 20 HA2 0.06 -0.03 0.24 -0.51 4.01 3.78 3adfB1 GLY 20 HA3 0.08 0.09 0.22 -0.51 4.01 3.89 3adfB1 HIS 21 H 0.26 0.69 -0.58 -0.55 8.41 8.22 3adfB1 HIS 21 HA 0.12 0.06 0.79 -0.75 4.63 4.85 3adfB1 HIS 21 HB2 0.13 0.02 0.10 -0.04 3.26 3.47 3adfB1 HIS 21 HB3 0.23 0.07 0.18 -0.04 3.20 3.64 3adfB1 HIS 21 HD2 0.42 -0.17 -0.25 -0.04 6.97 6.92 3adfB1 HIS 21 HE1 0.07 -0.04 -0.05 -0.04 7.75 7.69 3adfB1 ASN 22 H -0.16 0.13 0.24 -0.55 8.53 8.19 3adfB1 ASN 22 HA -0.03 0.28 0.81 -0.75 4.76 5.06 3adfB1 ASN 22 HB2 -0.10 -0.05 0.14 -0.04 2.88 2.82 3adfB1 ASN 22 HB3 -0.07 -0.01 0.03 -0.04 2.79 2.70 3adfB1 ASN 22 HD21 -0.03 -0.02 0.02 -0.04 7.03 6.96 3adfB1 ASN 22 HD22 -0.04 -0.03 0.03 -0.04 7.74 7.67 3adfB1 PHE 23 H -0.29 0.55 0.40 -0.55 8.34 8.45 3adfB1 PHE 23 HA 0.04 0.10 0.35 -0.75 4.62 4.36 3adfB1 PHE 23 HB2 0.15 0.03 0.12 -0.04 3.15 3.40 3adfB1 PHE 23 HB3 0.23 0.15 -0.18 -0.04 3.06 3.22 3adfB1 PHE 23 HD2 0.24 0.10 -0.43 -0.04 7.28 7.15 3adfB1 PHE 23 HE2 0.04 -0.04 -0.36 -0.04 7.38 6.99 3adfB1 PHE 23 HZ -0.20 -0.01 -0.28 -0.04 7.32 6.80 3adfB1 VAL 24 H 0.26 0.45 0.40 -0.55 8.24 8.80 3adfB1 VAL 24 HA 0.08 0.43 1.08 -0.75 4.13 4.97 3adfB1 VAL 24 HB 0.09 -0.13 0.07 -0.04 2.12 2.11 3adfB1 VAL 24 HG13 0.07 0.02 -0.04 -0.04 0.97 0.97 3adfB1 VAL 24 HG23 0.01 -0.01 -0.16 -0.04 0.95 0.75 3adfB1 ILE 25 H 0.22 0.66 0.38 -0.55 8.25 8.96 3adfB1 ILE 25 HA 0.18 0.17 1.01 -0.75 4.18 4.78 3adfB1 ILE 25 HB 0.41 -0.04 0.00 -0.04 1.89 2.22 3adfB1 ILE 25 HG12 0.26 0.01 -0.09 -0.04 1.49 1.62 3adfB1 ILE 25 HG13 0.51 -0.09 -0.54 -0.04 1.21 1.05 3adfB1 ILE 25 HG23 0.14 0.02 -0.30 -0.04 0.93 0.74 3adfB1 ILE 25 HD13 0.24 0.00 -0.18 -0.04 0.88 0.90 3adfB1 GLU 26 H 0.08 0.70 0.36 -0.55 8.60 9.20 3adfB1 GLU 26 HA 0.08 0.28 1.24 -0.75 4.29 5.13 3adfB1 GLU 26 HB2 0.04 -0.00 0.19 -0.04 2.09 2.27 3adfB1 GLU 26 HB3 0.04 0.03 0.20 -0.04 1.99 2.22 3adfB1 GLU 26 HG2 0.07 0.01 -0.07 -0.04 2.34 2.32 3adfB1 GLU 26 HG3 0.06 -0.02 -0.01 -0.04 2.34 2.33 3adfB1 GLY 27 H 0.01 0.60 0.42 -0.55 8.43 8.92 3adfB1 GLY 27 HA2 -0.06 0.31 0.90 -0.51 4.01 4.66 3adfB1 GLY 27 HA3 -0.10 -0.02 0.30 -0.51 4.01 3.68 3adfB1 GLU 28 H -0.06 0.56 0.44 -0.55 8.60 8.99 3adfB1 GLU 28 HA -0.09 0.34 0.87 -0.75 4.29 4.66 3adfB1 GLU 28 HB2 -0.03 -0.08 0.15 -0.04 2.09 2.08 3adfB1 GLU 28 HB3 -0.05 0.05 0.24 -0.04 1.99 2.18 3adfB1 GLU 28 HG2 -0.05 0.06 0.24 -0.04 2.34 2.56 3adfB1 GLU 28 HG3 -0.03 -0.09 -0.45 -0.04 2.34 1.73 3adfB1 GLY 29 H -0.07 0.53 0.48 -0.55 8.43 8.82 3adfB1 GLY 29 HA2 -0.03 -0.01 0.47 -0.51 4.01 3.93 3adfB1 GLY 29 HA3 -0.05 0.28 0.83 -0.51 4.01 4.56 3adfB1 LYS 30 H -0.04 0.56 0.48 -0.55 8.42 8.87 3adfB1 LYS 30 HA 0.04 0.29 0.98 -0.75 4.32 4.88 3adfB1 LYS 30 HB2 0.01 -0.08 0.05 -0.04 1.87 1.81 3adfB1 LYS 30 HB3 0.04 0.04 0.01 -0.04 1.79 1.84 3adfB1 LYS 30 HG2 0.02 0.04 -0.02 -0.04 1.46 1.46 3adfB1 LYS 30 HG3 -0.00 0.08 -0.26 -0.04 1.46 1.23 3adfB1 LYS 30 HD2 0.00 -0.04 -0.08 -0.04 1.69 1.53 3adfB1 LYS 30 HD3 0.02 -0.01 -0.05 -0.04 1.68 1.59 3adfB1 LYS 30 HE2 0.01 0.02 -0.06 -0.04 2.99 2.93 3adfB1 LYS 30 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.91 3adfB1 GLY 31 H 0.16 0.51 0.40 -0.55 8.43 8.96 3adfB1 GLY 31 HA2 0.03 0.00 0.67 -0.51 4.01 4.20 3adfB1 GLY 31 HA3 -0.21 0.13 0.55 -0.51 4.01 3.97 3adfB1 ASN 32 H 0.23 0.66 0.23 -0.55 8.53 9.11 3adfB1 ASN 32 HA 0.23 0.50 1.18 -0.75 4.76 5.91 3adfB1 ASN 32 HB2 0.15 -0.11 0.22 -0.04 2.88 3.09 3adfB1 ASN 32 HB3 0.16 0.02 0.18 -0.04 2.79 3.11 3adfB1 ASN 32 HD21 0.08 -0.01 -0.10 -0.04 7.03 6.96 3adfB1 ASN 32 HD22 0.11 -0.02 -0.04 -0.04 7.74 7.75 3adfB1 PRO 33 HA -0.04 -0.00 0.30 -0.51 4.44 4.19 3adfB1 PRO 33 HB2 -0.48 0.01 0.04 -0.04 2.28 1.81 3adfB1 PRO 33 HB3 -0.41 0.14 -0.01 -0.04 2.02 1.70 3adfB1 PRO 33 HG2 -0.09 0.19 -0.04 -0.04 2.03 2.05 3adfB1 PRO 33 HG3 -0.48 -0.04 -0.11 -0.04 2.03 1.35 3adfB1 PRO 33 HD2 0.15 0.33 0.06 -0.04 3.68 4.19 3adfB1 PRO 33 HD3 0.36 0.14 -0.14 -0.04 3.65 3.97 3adfB1 TYR 34 H 0.19 0.17 -0.17 -0.55 8.29 7.93 3adfB1 TYR 34 HA 0.07 0.15 0.48 -0.75 4.56 4.50 3adfB1 TYR 34 HB2 0.05 -0.02 0.06 -0.04 3.06 3.11 3adfB1 TYR 34 HB3 0.05 -0.02 0.13 -0.04 2.98 3.09 3adfB1 TYR 34 HD2 0.04 -0.00 0.01 -0.04 7.15 7.16 3adfB1 TYR 34 HE2 0.01 0.08 -0.12 -0.04 6.85 6.79 3adfB1 GLU 35 H 0.16 0.33 -0.29 -0.55 8.60 8.25 3adfB1 GLU 35 HA 0.10 0.12 0.80 -0.75 4.29 4.56 3adfB1 GLU 35 HB2 0.12 0.02 0.11 -0.04 2.09 2.30 3adfB1 GLU 35 HB3 0.09 -0.04 0.12 -0.04 1.99 2.12 3adfB1 GLU 35 HG2 0.14 -0.03 -0.01 -0.04 2.34 2.40 3adfB1 GLU 35 HG3 0.10 -0.02 0.02 -0.04 2.34 2.40 3adfB1 GLY 36 H 0.10 0.41 -0.37 -0.55 8.43 8.02 3adfB1 GLY 36 HA2 0.09 0.01 -0.31 -0.51 4.01 3.30 3adfB1 GLY 36 HA3 0.02 0.17 0.50 -0.51 4.01 4.20 3adfB1 THR 37 H 0.14 0.17 -0.12 -0.55 8.28 7.92 3adfB1 THR 37 HA -0.10 0.61 1.22 -0.75 4.39 5.37 3adfB1 THR 37 HB 0.15 -0.01 0.09 -0.04 4.32 4.51 3adfB1 THR 37 HG23 0.08 0.03 -0.17 -0.04 1.22 1.12 3adfB1 GLN 38 H -0.15 0.46 0.37 -0.55 8.47 8.60 3adfB1 GLN 38 HA -0.13 0.06 0.80 -0.75 4.36 4.33 3adfB1 GLN 38 HB2 -0.46 0.04 -0.18 -0.04 2.15 1.50 3adfB1 GLN 38 HB3 -1.12 0.03 -0.17 -0.04 2.02 0.72 3adfB1 GLN 38 HG2 -0.25 0.05 -0.30 -0.04 2.40 1.86 3adfB1 GLN 38 HG3 -0.19 -0.13 -0.08 -0.04 2.39 1.95 3adfB1 GLN 38 HE21 0.08 0.13 -0.38 -0.04 6.97 6.75 3adfB1 GLN 38 HE22 -0.01 0.04 -0.27 -0.04 7.69 7.40 3adfB1 ILE 39 H -0.04 0.77 0.45 -0.55 8.25 8.88 3adfB1 ILE 39 HA 0.09 0.40 1.05 -0.75 4.18 4.96 3adfB1 ILE 39 HB 0.02 -0.02 0.21 -0.04 1.89 2.06 3adfB1 ILE 39 HG12 0.10 -0.01 -0.00 -0.04 1.49 1.55 3adfB1 ILE 39 HG13 0.23 -0.01 -0.28 -0.04 1.21 1.11 3adfB1 ILE 39 HG23 0.02 -0.03 -0.11 -0.04 0.93 0.77 3adfB1 ILE 39 HD13 0.02 -0.01 -0.04 -0.04 0.88 0.81 3adfB1 LEU 40 H 0.02 0.55 0.38 -0.55 8.37 8.78 3adfB1 LEU 40 HA -0.04 0.17 0.89 -0.75 4.35 4.61 3adfB1 LEU 40 HB2 0.00 0.04 -0.13 -0.04 1.64 1.50 3adfB1 LEU 40 HB3 -0.04 -0.06 -0.10 -0.04 1.64 1.40 3adfB1 LEU 40 HG -0.08 -0.03 -0.26 -0.04 1.64 1.22 3adfB1 LEU 40 HD13 -0.08 0.01 -0.40 -0.04 0.93 0.42 3adfB1 LEU 40 HD23 0.11 0.00 -0.24 -0.04 0.89 0.73 3adfB1 ASP 41 H -0.05 0.90 0.44 -0.55 8.40 9.14 3adfB1 ASP 41 HA -0.04 0.24 1.22 -0.75 4.63 5.30 3adfB1 ASP 41 HB2 -0.03 0.05 0.28 -0.04 2.71 2.97 3adfB1 ASP 41 HB3 -0.03 -0.03 0.06 -0.04 2.70 2.66 3adfB1 LEU 42 H -0.06 0.70 0.40 -0.55 8.37 8.86 3adfB1 LEU 42 HA -0.09 0.32 1.22 -0.75 4.35 5.05 3adfB1 LEU 42 HB2 -0.04 -0.05 0.06 -0.04 1.64 1.58 3adfB1 LEU 42 HB3 -0.15 0.01 -0.10 -0.04 1.64 1.35 3adfB1 LEU 42 HG -0.21 -0.13 -0.54 -0.04 1.64 0.72 3adfB1 LEU 42 HD13 -0.32 -0.00 -0.18 -0.04 0.93 0.38 3adfB1 LEU 42 HD23 -0.74 0.01 -0.25 -0.04 0.89 -0.13 3adfB1 ASN 43 H 0.01 0.82 0.40 -0.55 8.53 9.21 3adfB1 ASN 43 HA 0.04 0.44 1.24 -0.75 4.76 5.72 3adfB1 ASN 43 HB2 0.02 -0.05 0.13 -0.04 2.88 2.94 3adfB1 ASN 43 HB3 0.03 0.05 0.05 -0.04 2.79 2.87 3adfB1 ASN 43 HD21 -0.01 -0.04 -0.18 -0.04 7.03 6.75 3adfB1 ASN 43 HD22 -0.01 0.05 -0.18 -0.04 7.74 7.56 3adfB1 VAL 44 H 0.09 0.55 0.37 -0.55 8.24 8.69 3adfB1 VAL 44 HA 0.15 0.10 0.81 -0.75 4.13 4.44 3adfB1 VAL 44 HB 0.08 -0.09 0.20 -0.04 2.12 2.27 3adfB1 VAL 44 HG13 0.13 -0.02 -0.10 -0.04 0.97 0.93 3adfB1 VAL 44 HG23 0.14 0.03 0.12 -0.04 0.95 1.20 3adfB1 THR 45 H 0.13 0.58 0.46 -0.55 8.28 8.90 3adfB1 THR 45 HA 0.06 0.21 1.02 -0.75 4.39 4.93 3adfB1 THR 45 HB 0.05 -0.03 0.11 -0.04 4.32 4.42 3adfB1 THR 45 HG23 0.06 0.05 -0.11 -0.04 1.22 1.18 3adfB1 GLU 46 H 0.13 0.31 0.35 -0.55 8.60 8.84 3adfB1 GLU 46 HA 0.07 0.12 0.61 -0.75 4.29 4.34 3adfB1 GLU 46 HB2 0.08 -0.12 0.07 -0.04 2.09 2.09 3adfB1 GLU 46 HB3 0.05 0.05 0.04 -0.04 1.99 2.09 3adfB1 GLU 46 HG2 0.04 0.22 0.07 -0.04 2.34 2.63 3adfB1 GLU 46 HG3 0.06 -0.08 -0.34 -0.04 2.34 1.93 3adfB1 GLY 47 H 0.08 0.16 0.13 -0.55 8.43 8.26 3adfB1 GLY 47 HA2 0.10 0.05 0.32 -0.51 4.01 3.98 3adfB1 GLY 47 HA3 0.20 0.29 0.65 -0.51 4.01 4.63 3adfB1 ALA 48 H 0.10 -0.03 -0.21 -0.55 8.40 7.71 3adfB1 ALA 48 HA 0.05 -0.01 0.45 -0.75 4.34 4.08 3adfB1 ALA 48 HB3 0.05 -0.01 0.00 -0.04 1.41 1.41 3adfB1 PRO 49 HA -0.01 -0.09 0.40 -0.51 4.44 4.23 3adfB1 PRO 49 HB2 -0.06 0.17 -0.03 -0.04 2.28 2.31 3adfB1 PRO 49 HB3 -0.02 -0.10 0.09 -0.04 2.02 1.96 3adfB1 PRO 49 HG2 -0.05 0.08 0.10 -0.04 2.03 2.12 3adfB1 PRO 49 HG3 -0.02 -0.02 0.08 -0.04 2.03 2.03 3adfB1 PRO 49 HD2 0.03 0.14 0.40 -0.04 3.68 4.20 3adfB1 PRO 49 HD3 0.02 0.01 0.06 -0.04 3.65 3.70 3adfB1 LEU 50 H -0.12 0.04 0.11 -0.55 8.37 7.85 3adfB1 LEU 50 HA -0.38 0.17 0.39 -0.75 4.35 3.78 3adfB1 LEU 50 HB2 -0.50 0.04 0.11 -0.04 1.64 1.24 3adfB1 LEU 50 HB3 -1.41 -0.04 0.02 -0.04 1.64 0.17 3adfB1 LEU 50 HG -0.14 -0.05 0.03 -0.04 1.64 1.44 3adfB1 LEU 50 HD13 -0.38 -0.01 -0.08 -0.04 0.93 0.41 3adfB1 LEU 50 HD23 -0.22 0.03 -0.11 -0.04 0.89 0.54 3adfB1 PRO 51 HA -0.23 0.21 0.79 -0.51 4.44 4.70 3adfB1 PRO 51 HB2 -0.10 -0.01 0.17 -0.04 2.28 2.30 3adfB1 PRO 51 HB3 -0.18 0.03 0.12 -0.04 2.02 1.96 3adfB1 PRO 51 HG2 -0.14 -0.03 0.03 -0.04 2.03 1.85 3adfB1 PRO 51 HG3 -0.52 0.02 0.08 -0.04 2.03 1.57 3adfB1 PRO 51 HD2 -0.44 0.00 0.17 -0.04 3.68 3.37 3adfB1 PRO 51 HD3 -0.74 0.32 0.20 -0.04 3.65 3.39 3adfB1 PHE 52 H -0.93 0.13 -0.35 -0.55 8.34 6.64 3adfB1 PHE 52 HA -0.22 0.33 0.82 -0.75 4.62 4.80 3adfB1 PHE 52 HB2 -0.29 -0.11 -0.15 -0.04 3.15 2.55 3adfB1 PHE 52 HB3 -0.17 0.04 -0.29 -0.04 3.06 2.60 3adfB1 PHE 52 HD2 -0.20 0.08 -0.44 -0.04 7.28 6.67 3adfB1 PHE 52 HE2 -0.34 0.04 -0.21 -0.04 7.38 6.83 3adfB1 PHE 52 HZ -1.35 0.01 -0.21 -0.04 7.32 5.73 3adfB1 ALA 53 H -0.11 0.29 0.18 -0.55 8.40 8.21 3adfB1 ALA 53 HA -0.27 0.12 0.37 -0.75 4.34 3.81 3adfB1 ALA 53 HB3 -0.20 -0.01 0.15 -0.04 1.41 1.31 3adfB1 TYR 54 H -0.37 0.29 0.17 -0.55 8.29 7.84 3adfB1 TYR 54 HA -0.10 0.08 0.28 -0.75 4.56 4.07 3adfB1 TYR 54 HB2 -0.74 0.10 0.10 -0.04 3.06 2.48 3adfB1 TYR 54 HB3 -0.23 -0.00 -0.08 -0.04 2.98 2.63 3adfB1 TYR 54 HD2 0.02 -0.01 -0.11 -0.04 7.15 7.01 3adfB1 TYR 54 HE2 0.18 0.04 -0.10 -0.04 6.85 6.92 3adfB1 ASP 55 H -0.05 0.08 -0.56 -0.55 8.40 7.32 3adfB1 ASP 55 HA 0.23 0.04 0.20 -0.75 4.63 4.34 3adfB1 ASP 55 HB2 -0.20 -0.01 -0.14 -0.04 2.71 2.32 3adfB1 ASP 55 HB3 -0.48 -0.01 -0.18 -0.04 2.70 1.99 3adfB1 ILE 56 H 0.07 0.56 -0.32 -0.55 8.25 8.00 3adfB1 ILE 56 HA 0.66 0.04 0.32 -0.75 4.18 4.44 3adfB1 ILE 56 HB 0.46 -0.02 -0.03 -0.04 1.89 2.26 3adfB1 ILE 56 HG12 0.01 0.25 -0.16 -0.04 1.49 1.55 3adfB1 ILE 56 HG13 -0.14 0.03 -0.44 -0.04 1.21 0.63 3adfB1 ILE 56 HG23 -0.09 -0.00 -0.07 -0.04 0.93 0.73 3adfB1 ILE 56 HD13 -0.27 -0.03 -0.18 -0.04 0.88 0.35 3adfB1 LEU 57 H 0.03 0.62 -0.46 -0.55 8.37 8.02 3adfB1 LEU 57 HA -0.33 0.15 0.45 -0.75 4.35 3.88 3adfB1 LEU 57 HB2 -0.33 0.11 -0.10 -0.04 1.64 1.27 3adfB1 LEU 57 HB3 -0.67 -0.04 -0.12 -0.04 1.64 0.77 3adfB1 LEU 57 HG -0.26 -0.01 -0.19 -0.04 1.64 1.14 3adfB1 LEU 57 HD13 -0.54 0.00 -0.16 -0.04 0.93 0.19 3adfB1 LEU 57 HD23 -0.97 0.00 -0.30 -0.04 0.89 -0.42 3adfB1 THR 58 H 0.34 0.33 -0.23 -0.55 8.28 8.17 3adfB1 THR 58 HA 0.47 0.05 -0.05 -0.75 4.39 4.11 3adfB1 THR 58 HB 0.37 0.01 -0.14 -0.04 4.32 4.53 3adfB1 THR 58 HG23 0.49 0.03 -0.15 -0.04 1.22 1.55 3adfB1 THR 59 H 0.17 0.15 -0.25 -0.55 8.28 7.80 3adfB1 THR 59 HA 0.01 0.12 0.25 -0.75 4.39 4.01 3adfB1 THR 59 HB -0.16 0.04 -0.06 -0.04 4.32 4.10 3adfB1 THR 59 HG23 -0.62 -0.01 -0.14 -0.04 1.22 0.42 3adfB1 VAL 60 H 0.06 0.32 -0.73 -0.55 8.24 7.34 3adfB1 VAL 60 HA 0.36 0.12 0.56 -0.75 4.13 4.42 3adfB1 VAL 60 HB -0.07 0.14 -0.06 -0.04 2.12 2.09 3adfB1 VAL 60 HG13 0.30 -0.02 -0.22 -0.04 0.97 0.99 3adfB1 VAL 60 HG23 0.39 -0.03 -0.22 -0.04 0.95 1.05 3adfB1 PHE 61 H -0.05 0.28 -0.21 -0.55 8.34 7.82 3adfB1 PHE 61 HA 0.29 0.05 0.23 -0.75 4.62 4.45 3adfB1 PHE 61 HB2 0.19 0.18 -0.05 -0.04 3.15 3.43 3adfB1 PHE 61 HB3 0.19 -0.05 -0.13 -0.04 3.06 3.03 3adfB1 PHE 61 HD2 0.21 -0.00 -0.24 -0.04 7.28 7.20 3adfB1 PHE 61 HE2 0.06 -0.04 -0.24 -0.04 7.38 7.12 3adfB1 PHE 61 HZ 0.07 -0.03 -0.20 -0.04 7.32 7.11 3adfB1 ASN 65 HA 0.12 -0.11 0.12 -0.75 4.76 4.13 3adfB1 ASN 65 HB2 -0.27 0.06 -0.09 -0.04 2.88 2.53 3adfB1 ASN 65 HB3 0.26 0.05 0.10 -0.04 2.79 3.16 3adfB1 ASN 65 HD21 -1.34 0.02 -0.16 -0.04 7.03 5.51 3adfB1 ASN 65 HD22 0.00 0.06 -0.13 -0.04 7.74 7.63 3adfB1 ARG 66 H -0.08 0.11 -0.08 -0.55 8.46 7.86 3adfB1 ARG 66 HA -0.27 0.19 0.03 -0.75 4.34 3.54 3adfB1 ARG 66 HB2 -1.52 -0.03 -0.08 -0.04 1.90 0.24 3adfB1 ARG 66 HB3 -2.30 -0.05 -0.16 -0.04 1.80 -0.75 3adfB1 ARG 66 HG2 -0.55 0.03 -0.15 -0.04 1.67 0.96 3adfB1 ARG 66 HG3 -1.21 -0.03 -0.15 -0.04 1.67 0.24 3adfB1 ARG 66 HD2 -0.20 -0.04 -0.17 -0.04 3.22 2.76 3adfB1 ARG 66 HD3 -0.29 0.04 -0.16 -0.04 3.22 2.77 3adfB1 ALA 67 H -0.04 0.04 -0.53 -0.55 8.40 7.33 3adfB1 ALA 67 HA -0.03 -0.07 0.36 -0.75 4.34 3.85 3adfB1 ALA 67 HB3 -0.32 0.02 -0.16 -0.04 1.41 0.92 3adfB1 PHE 68 H -0.04 0.44 -0.38 -0.55 8.34 7.82 3adfB1 PHE 68 HA -0.02 0.05 0.57 -0.75 4.62 4.47 3adfB1 PHE 68 HB2 -0.03 0.17 -0.06 -0.04 3.15 3.19 3adfB1 PHE 68 HB3 -0.01 -0.05 -0.28 -0.04 3.06 2.68 3adfB1 PHE 68 HD2 0.01 0.07 -0.26 -0.04 7.28 7.06 3adfB1 PHE 68 HE2 0.09 -0.02 -0.26 -0.04 7.38 7.15 3adfB1 PHE 68 HZ 0.37 0.07 -0.21 -0.04 7.32 7.51 3adfB1 THR 69 H 0.01 0.55 -0.17 -0.55 8.28 8.13 3adfB1 THR 69 HA -0.02 0.25 0.64 -0.75 4.39 4.51 3adfB1 THR 69 HB 0.21 -0.09 -0.14 -0.04 4.32 4.26 3adfB1 THR 69 HG23 -0.24 -0.04 -0.26 -0.04 1.22 0.64 3adfB1 LYS 70 H -0.05 0.61 0.31 -0.55 8.42 8.73 3adfB1 LYS 70 HA 0.07 0.20 0.73 -0.75 4.32 4.56 3adfB1 LYS 70 HB2 0.03 0.05 -0.30 -0.04 1.87 1.61 3adfB1 LYS 70 HB3 -0.03 -0.09 0.21 -0.04 1.79 1.84 3adfB1 LYS 70 HG2 0.01 -0.11 -0.17 -0.04 1.46 1.14 3adfB1 LYS 70 HG3 0.06 0.18 0.07 -0.04 1.46 1.73 3adfB1 LYS 70 HD2 0.03 0.11 0.03 -0.04 1.69 1.82 3adfB1 LYS 70 HD3 0.00 -0.08 0.00 -0.04 1.68 1.57 3adfB1 LYS 70 HE2 0.02 -0.07 -0.01 -0.04 2.99 2.89 3adfB1 LYS 70 HE3 0.05 0.04 0.02 -0.04 2.99 3.06 3adfB1 TYR 71 H 0.19 0.26 0.14 -0.55 8.29 8.33 3adfB1 TYR 71 HA -0.03 0.13 0.89 -0.75 4.56 4.80 3adfB1 TYR 71 HB2 0.00 0.01 0.08 -0.04 3.06 3.11 3adfB1 TYR 71 HB3 -0.02 0.13 -0.16 -0.04 2.98 2.88 3adfB1 TYR 71 HD2 -0.08 0.12 -0.25 -0.04 7.15 6.89 3adfB1 TYR 71 HE2 -0.27 0.06 -0.09 -0.04 6.85 6.50 3adfB1 PRO 72 HA 0.04 0.04 0.57 -0.51 4.44 4.58 3adfB1 PRO 72 HB2 0.02 -0.13 0.05 -0.04 2.28 2.17 3adfB1 PRO 72 HB3 0.01 0.07 0.15 -0.04 2.02 2.20 3adfB1 PRO 72 HG2 -0.01 -0.10 0.08 -0.04 2.03 1.96 3adfB1 PRO 72 HG3 -0.03 0.13 0.12 -0.04 2.03 2.21 3adfB1 PRO 72 HD2 -0.13 0.02 0.25 -0.04 3.68 3.77 3adfB1 PRO 72 HD3 -0.07 0.26 0.19 -0.04 3.65 4.00 3adfB1 ALA 73 H 0.05 0.11 0.22 -0.55 8.40 8.23 3adfB1 ALA 73 HA 0.06 0.18 0.28 -0.75 4.34 4.10 3adfB1 ALA 73 HB3 0.03 -0.00 0.11 -0.04 1.41 1.51 3adfB1 ASP 74 H 0.03 -0.04 -0.49 -0.55 8.40 7.35 3adfB1 ASP 74 HA 0.01 0.04 0.42 -0.75 4.63 4.35 3adfB1 ASP 74 HB2 0.01 0.03 -0.14 -0.04 2.71 2.57 3adfB1 ASP 74 HB3 0.01 -0.01 0.05 -0.04 2.70 2.70 3adfB1 ILE 75 H 0.04 0.46 -0.17 -0.55 8.25 8.03 3adfB1 ILE 75 HA 0.00 0.04 0.60 -0.75 4.18 4.06 3adfB1 ILE 75 HB 0.11 0.10 -0.02 -0.04 1.89 2.04 3adfB1 ILE 75 HG12 -0.00 0.02 -0.07 -0.04 1.49 1.40 3adfB1 ILE 75 HG13 0.00 -0.05 -0.03 -0.04 1.21 1.09 3adfB1 ILE 75 HG23 -0.17 0.03 -0.08 -0.04 0.93 0.67 3adfB1 ILE 75 HD13 -0.07 0.03 -0.06 -0.04 0.88 0.74 3adfB1 GLN 76 H -0.03 0.03 0.13 -0.55 8.47 8.06 3adfB1 GLN 76 HA -0.07 0.14 0.51 -0.75 4.36 4.19 3adfB1 GLN 76 HB2 -0.03 0.01 0.09 -0.04 2.15 2.18 3adfB1 GLN 76 HB3 -0.06 -0.10 0.06 -0.04 2.02 1.89 3adfB1 GLN 76 HG2 -0.08 -0.02 -0.16 -0.04 2.40 2.10 3adfB1 GLN 76 HG3 -0.04 0.02 -0.06 -0.04 2.39 2.27 3adfB1 GLN 76 HE21 0.05 0.81 0.00 -0.04 6.97 7.80 3adfB1 GLN 76 HE22 -0.05 -0.07 -0.24 -0.04 7.69 7.30 3adfB1 ASP 77 H -0.19 0.24 0.06 -0.55 8.40 7.96 3adfB1 ASP 77 HA -1.21 0.14 0.66 -0.75 4.63 3.47 3adfB1 ASP 77 HB2 -0.28 0.15 0.07 -0.04 2.71 2.61 3adfB1 ASP 77 HB3 -0.20 -0.02 0.20 -0.04 2.70 2.65 3adfB1 TYR 78 H -0.31 0.35 -0.17 -0.55 8.29 7.61 3adfB1 TYR 78 HA -0.31 0.14 0.30 -0.75 4.56 3.94 3adfB1 TYR 78 HB2 -0.39 0.05 0.03 -0.04 3.06 2.72 3adfB1 TYR 78 HB3 -1.00 -0.04 -0.01 -0.04 2.98 1.89 3adfB1 TYR 78 HD2 -0.77 0.11 -0.18 -0.04 7.15 6.26 3adfB1 TYR 78 HE2 -0.17 0.07 -0.22 -0.04 6.85 6.48 3adfB1 PHE 79 H -0.33 0.08 -0.38 -0.55 8.34 7.16 3adfB1 PHE 79 HA -0.57 0.09 0.04 -0.75 4.62 3.43 3adfB1 PHE 79 HB2 -0.16 0.12 -0.21 -0.04 3.15 2.85 3adfB1 PHE 79 HB3 -0.24 -0.06 -0.32 -0.04 3.06 2.40 3adfB1 PHE 79 HD2 -0.45 0.03 -0.17 -0.04 7.28 6.65 3adfB1 PHE 79 HE2 -0.26 0.03 -0.15 -0.04 7.38 6.96 3adfB1 PHE 79 HZ -0.77 0.03 -0.17 -0.04 7.32 6.37 3adfB1 LYS 80 H -0.04 0.11 -0.13 -0.55 8.42 7.80 3adfB1 LYS 80 HA 0.25 0.07 0.46 -0.75 4.32 4.34 3adfB1 LYS 80 HB2 -0.05 0.01 0.09 -0.04 1.87 1.88 3adfB1 LYS 80 HB3 0.02 0.04 0.03 -0.04 1.79 1.84 3adfB1 LYS 80 HG2 -0.14 0.03 0.04 -0.04 1.46 1.34 3adfB1 LYS 80 HG3 -0.08 -0.04 0.08 -0.04 1.46 1.38 3adfB1 LYS 80 HD2 -0.14 -0.06 0.04 -0.04 1.69 1.49 3adfB1 LYS 80 HD3 -0.41 -0.02 -0.00 -0.04 1.68 1.21 3adfB1 LYS 80 HE2 -1.11 -0.13 -0.13 -0.04 2.99 1.57 3adfB1 LYS 80 HE3 -0.54 0.02 -0.03 -0.04 2.99 2.39 3adfB1 GLN 81 H -0.13 0.29 -0.43 -0.55 8.47 7.65 3adfB1 GLN 81 HA -0.03 0.05 0.33 -0.75 4.36 3.96 3adfB1 GLN 81 HB2 -0.22 0.15 0.04 -0.04 2.15 2.07 3adfB1 GLN 81 HB3 -0.11 -0.07 0.05 -0.04 2.02 1.85 3adfB1 GLN 81 HG2 -0.08 0.01 0.04 -0.04 2.40 2.33 3adfB1 GLN 81 HG3 -0.09 -0.09 -0.10 -0.04 2.39 2.06 3adfB1 GLN 81 HE21 -0.02 -0.03 0.00 -0.04 6.97 6.88 3adfB1 GLN 81 HE22 -0.04 -0.02 -0.03 -0.04 7.69 7.56 3adfB1 THR 82 H -0.26 0.30 -0.58 -0.55 8.28 7.19 3adfB1 THR 82 HA -0.25 0.14 0.65 -0.75 4.39 4.18 3adfB1 THR 82 HB -0.36 0.01 0.15 -0.04 4.32 4.09 3adfB1 THR 82 HG23 -0.79 0.03 -0.04 -0.04 1.22 0.38 3adfB1 PHE 83 H 0.12 0.49 -0.15 -0.55 8.34 8.24 3adfB1 PHE 83 HA 0.08 -0.50 1.10 -0.75 4.62 4.55 3adfB1 PHE 83 HB2 0.09 0.17 0.09 -0.04 3.15 3.46 3adfB1 PHE 83 HB3 0.11 -0.03 0.13 -0.04 3.06 3.23 3adfB1 PHE 83 HD2 0.16 0.05 0.02 -0.04 7.28 7.47 3adfB1 PHE 83 HE2 0.24 -0.02 -0.23 -0.04 7.38 7.33 3adfB1 PHE 83 HZ 0.33 -0.04 -0.15 -0.04 7.32 7.42 3adfB1 PRO 84 HA 0.44 0.02 0.41 -0.51 4.44 4.79 3adfB1 PRO 84 HB2 0.14 0.06 0.20 -0.04 2.28 2.63 3adfB1 PRO 84 HB3 0.13 0.04 0.11 -0.04 2.02 2.26 3adfB1 PRO 84 HG2 0.08 0.02 0.22 -0.04 2.03 2.30 3adfB1 PRO 84 HG3 0.07 -0.01 0.13 -0.04 2.03 2.19 3adfB1 PRO 84 HD2 0.07 0.09 0.05 -0.04 3.68 3.84 3adfB1 PRO 84 HD3 0.09 0.11 0.29 -0.04 3.65 4.09 3adfB1 GLU 85 H 0.04 0.08 0.53 -0.55 8.60 8.70 3adfB1 GLU 85 HA 0.08 0.10 0.46 -0.75 4.29 4.17 3adfB1 GLU 85 HB2 -0.02 0.13 0.18 -0.04 2.09 2.35 3adfB1 GLU 85 HB3 0.01 -0.07 0.11 -0.04 1.99 2.00 3adfB1 GLU 85 HG2 0.02 -0.07 0.05 -0.04 2.34 2.29 3adfB1 GLU 85 HG3 0.04 0.17 0.19 -0.04 2.34 2.70 3adfB1 GLY 86 H -0.22 0.67 0.49 -0.55 8.43 8.82 3adfB1 GLY 86 HA2 -1.11 -0.04 0.22 -0.51 4.01 2.57 3adfB1 GLY 86 HA3 -0.02 0.28 0.69 -0.51 4.01 4.45 3adfB1 TYR 87 H 0.01 0.59 0.44 -0.55 8.29 8.77 3adfB1 TYR 87 HA 0.00 0.07 0.80 -0.75 4.56 4.68 3adfB1 TYR 87 HB2 -0.02 0.14 -0.15 -0.04 3.06 2.99 3adfB1 TYR 87 HB3 -0.20 0.02 -0.44 -0.04 2.98 2.32 3adfB1 TYR 87 HD2 -0.00 0.01 -0.16 -0.04 7.15 6.95 3adfB1 TYR 87 HE2 0.50 -0.01 -0.17 -0.04 6.85 7.13 3adfB1 HIS 88 H 0.02 0.66 0.39 -0.55 8.41 8.93 3adfB1 HIS 88 HA -0.32 0.22 0.94 -0.75 4.63 4.73 3adfB1 HIS 88 HB2 -0.18 0.06 0.23 -0.04 3.26 3.33 3adfB1 HIS 88 HB3 -0.11 -0.05 0.12 -0.04 3.20 3.11 3adfB1 HIS 88 HD2 0.02 0.01 -0.06 -0.04 6.97 6.90 3adfB1 HIS 88 HE1 0.00 -0.04 -0.08 -0.04 7.75 7.59 3adfB1 TRP 89 H -0.39 0.46 0.44 -0.55 7.97 7.93 3adfB1 TRP 89 HA -0.10 0.37 1.09 -0.75 4.62 5.22 3adfB1 TRP 89 HB2 -0.26 0.04 0.08 -0.04 3.23 3.06 3adfB1 TRP 89 HB3 0.25 -0.06 -0.06 -0.04 3.23 3.31 3adfB1 TRP 89 HD1 -0.07 -0.06 -0.17 -0.04 7.22 6.87 3adfB1 TRP 89 HE1 -0.14 0.07 -0.16 -0.04 10.20 9.93 3adfB1 TRP 89 HE3 -0.14 0.00 -0.59 -0.04 7.59 6.83 3adfB1 TRP 89 HZ2 -0.02 0.29 -0.09 -0.04 7.44 7.59 3adfB1 TRP 89 HZ3 -0.11 -0.04 -0.22 -0.04 7.13 6.72 3adfB1 TRP 89 HH2 -0.02 -0.05 -0.14 -0.04 7.19 6.93 3adfB1 GLU 90 H 0.14 0.47 0.45 -0.55 8.60 9.11 3adfB1 GLU 90 HA 0.03 0.27 1.14 -0.75 4.29 4.98 3adfB1 GLU 90 HB2 0.02 -0.05 0.10 -0.04 2.09 2.11 3adfB1 GLU 90 HB3 -0.00 0.01 0.13 -0.04 1.99 2.09 3adfB1 GLU 90 HG2 0.06 0.03 -0.10 -0.04 2.34 2.28 3adfB1 GLU 90 HG3 0.11 -0.03 -0.21 -0.04 2.34 2.16 3adfB1 ARG 91 H 0.09 0.60 0.43 -0.55 8.46 9.03 3adfB1 ARG 91 HA -0.04 0.39 1.20 -0.75 4.34 5.14 3adfB1 ARG 91 HB2 0.05 -0.01 -0.24 -0.04 1.90 1.67 3adfB1 ARG 91 HB3 0.29 -0.02 -0.03 -0.04 1.80 1.99 3adfB1 ARG 91 HG2 -0.35 -0.04 -0.41 -0.04 1.67 0.84 3adfB1 ARG 91 HG3 -0.23 0.02 -0.17 -0.04 1.67 1.24 3adfB1 ARG 91 HD2 -0.28 -0.01 -0.26 -0.04 3.22 2.63 3adfB1 ARG 91 HD3 -0.76 -0.06 -0.24 -0.04 3.22 2.12 3adfB1 SER 92 H -0.12 0.51 0.42 -0.55 8.46 8.72 3adfB1 SER 92 HA -0.17 0.32 1.15 -0.75 4.49 5.03 3adfB1 SER 92 HB2 -0.11 0.00 0.09 -0.04 3.95 3.89 3adfB1 SER 92 HB3 -0.09 -0.02 0.11 -0.04 3.93 3.89 3adfB1 MET 93 H -0.22 0.81 0.27 -0.55 8.47 8.78 3adfB1 MET 93 HA -0.37 0.29 0.86 -0.75 4.52 4.54 3adfB1 MET 93 HB2 -0.21 -0.04 0.09 -0.04 2.15 1.95 3adfB1 MET 93 HB3 -0.49 -0.04 -0.10 -0.04 2.03 1.35 3adfB1 MET 93 HG2 -2.31 -0.00 -0.23 -0.04 2.63 0.04 3adfB1 MET 93 HG3 -0.76 -0.04 -0.74 -0.04 2.56 0.99 3adfB1 MET 93 HE3 -0.24 0.02 -0.41 -0.04 2.10 1.43 3adfB1 THR 94 H -0.15 0.55 0.18 -0.55 8.28 8.32 3adfB1 THR 94 HA -0.06 0.14 0.86 -0.75 4.39 4.57 3adfB1 THR 94 HB -0.06 -0.05 0.29 -0.04 4.32 4.46 3adfB1 THR 94 HG23 -0.03 0.01 -0.09 -0.04 1.22 1.08 3adfB1 TYR 95 H 0.17 0.67 0.30 -0.55 8.29 8.87 3adfB1 TYR 95 HA -0.05 0.19 0.87 -0.75 4.56 4.81 3adfB1 TYR 95 HB2 0.13 0.09 0.14 -0.04 3.06 3.37 3adfB1 TYR 95 HB3 -0.12 -0.12 0.08 -0.04 2.98 2.78 3adfB1 TYR 95 HD2 -0.08 0.11 -0.17 -0.04 7.15 6.97 3adfB1 TYR 95 HE2 0.48 0.01 -0.16 -0.04 6.85 7.14 3adfB1 GLU 96 H -0.13 0.51 0.30 -0.55 8.60 8.73 3adfB1 GLU 96 HA 0.01 0.09 0.37 -0.75 4.29 4.02 3adfB1 GLU 96 HB2 0.03 0.03 0.14 -0.04 2.09 2.25 3adfB1 GLU 96 HB3 -0.04 0.02 0.23 -0.04 1.99 2.16 3adfB1 GLU 96 HG2 -0.27 -0.02 0.15 -0.04 2.34 2.16 3adfB1 GLU 96 HG3 0.15 0.05 -0.16 -0.04 2.34 2.34 3adfB1 ASP 97 H 0.21 0.03 -0.21 -0.55 8.40 7.87 3adfB1 ASP 97 HA 0.11 0.25 0.94 -0.75 4.63 5.17 3adfB1 ASP 97 HB2 0.14 0.04 0.25 -0.04 2.71 3.10 3adfB1 ASP 97 HB3 0.23 0.01 0.11 -0.04 2.70 3.01 3adfB1 GLN 98 H 0.07 0.40 -0.37 -0.55 8.47 8.01 3adfB1 GLN 98 HA 0.01 0.11 0.26 -0.75 4.36 3.99 3adfB1 GLN 98 HB2 0.01 0.11 -0.00 -0.04 2.15 2.22 3adfB1 GLN 98 HB3 -0.01 -0.05 0.15 -0.04 2.02 2.07 3adfB1 GLN 98 HG2 0.03 -0.03 -0.27 -0.04 2.40 2.09 3adfB1 GLN 98 HG3 0.01 -0.03 -0.05 -0.04 2.39 2.28 3adfB1 GLN 98 HE21 0.01 -0.03 -0.00 -0.04 6.97 6.91 3adfB1 GLN 98 HE22 0.02 0.01 -0.01 -0.04 7.69 7.67 3adfB1 GLY 99 H 0.04 -0.07 -0.54 -0.55 8.43 7.32 3adfB1 GLY 99 HA2 -0.50 0.30 0.59 -0.51 4.01 3.89 3adfB1 GLY 99 HA3 -0.89 -0.15 0.22 -0.51 4.01 2.68 3adfB1 ILE 100 H -0.36 0.52 0.28 -0.55 8.25 8.14 3adfB1 ILE 100 HA -0.04 0.21 1.14 -0.75 4.18 4.73 3adfB1 ILE 100 HB -0.11 -0.07 0.07 -0.04 1.89 1.74 3adfB1 ILE 100 HG12 -0.09 0.11 -0.60 -0.04 1.49 0.88 3adfB1 ILE 100 HG13 -0.07 -0.02 -0.06 -0.04 1.21 1.02 3adfB1 ILE 100 HG23 -0.09 -0.01 -0.17 -0.04 0.93 0.62 3adfB1 ILE 100 HD13 -0.05 -0.03 -0.02 -0.04 0.88 0.74 3adfB1 CYS 101 H -0.06 0.67 0.37 -0.55 8.50 8.94 3adfB1 CYS 101 HA -0.19 0.26 1.26 -0.75 4.58 5.16 3adfB1 CYS 101 HB2 -0.08 -0.06 0.06 -0.04 2.97 2.85 3adfB1 CYS 101 HB3 -0.62 0.13 0.05 -0.04 2.97 2.48 3adfB1 THR 102 H -0.33 0.58 0.47 -0.55 8.28 8.44 3adfB1 THR 102 HA -0.19 0.32 1.13 -0.75 4.39 4.90 3adfB1 THR 102 HB -0.13 0.03 0.08 -0.04 4.32 4.25 3adfB1 THR 102 HG23 -0.11 -0.01 -0.07 -0.04 1.22 0.99 3adfB1 ALA 103 H -0.10 0.60 0.43 -0.55 8.40 8.78 3adfB1 ALA 103 HA -0.15 0.23 0.87 -0.75 4.34 4.54 3adfB1 ALA 103 HB3 0.07 0.00 -0.02 -0.04 1.41 1.42 3adfB1 THR 104 H -0.19 0.56 0.43 -0.55 8.28 8.52 3adfB1 THR 104 HA -0.43 0.30 1.15 -0.75 4.39 4.65 3adfB1 THR 104 HB -0.18 -0.07 0.14 -0.04 4.32 4.17 3adfB1 THR 104 HG23 -0.19 0.03 0.01 -0.04 1.22 1.02 3adfB1 SER 105 H -0.85 0.49 0.37 -0.55 8.46 7.93 3adfB1 SER 105 HA -0.41 0.34 1.08 -0.75 4.49 4.74 3adfB1 SER 105 HB2 -1.09 0.05 -0.20 -0.04 3.95 2.67 3adfB1 SER 105 HB3 -2.25 -0.07 0.06 -0.04 3.93 1.63 3adfB1 ASN 106 H -0.16 0.65 0.39 -0.55 8.53 8.85 3adfB1 ASN 106 HA -0.13 0.18 1.17 -0.75 4.76 5.23 3adfB1 ASN 106 HB2 -0.12 -0.03 0.08 -0.04 2.88 2.78 3adfB1 ASN 106 HB3 -0.05 -0.05 0.28 -0.04 2.79 2.92 3adfB1 ASN 106 HD21 -0.01 0.01 -0.05 -0.04 7.03 6.94 3adfB1 ASN 106 HD22 -0.02 -0.06 0.00 -0.04 7.74 7.63 3adfB1 ILE 107 H -0.15 0.78 0.45 -0.55 8.25 8.78 3adfB1 ILE 107 HA 0.18 0.31 1.31 -0.75 4.18 5.23 3adfB1 ILE 107 HB -0.32 -0.04 0.12 -0.04 1.89 1.61 3adfB1 ILE 107 HG12 -0.50 0.04 -0.18 -0.04 1.49 0.81 3adfB1 ILE 107 HG13 -0.33 -0.11 -0.43 -0.04 1.21 0.30 3adfB1 ILE 107 HG23 0.40 -0.01 -0.19 -0.04 0.93 1.09 3adfB1 ILE 107 HD13 -0.24 -0.00 -0.16 -0.04 0.88 0.43 3adfB1 SER 108 H 0.39 0.70 0.43 -0.55 8.46 9.44 3adfB1 SER 108 HA 0.45 0.16 0.83 -0.75 4.49 5.18 3adfB1 SER 108 HB2 0.22 -0.06 0.11 -0.04 3.95 4.18 3adfB1 SER 108 HB3 0.17 0.11 -0.03 -0.04 3.93 4.13 3adfB1 MET 109 H 0.33 0.26 0.12 -0.55 8.47 8.63 3adfB1 MET 109 HA 0.31 0.39 1.09 -0.75 4.52 5.54 3adfB1 MET 109 HB2 0.22 -0.04 -0.20 -0.04 2.15 2.09 3adfB1 MET 109 HB3 0.29 -0.11 0.05 -0.04 2.03 2.22 3adfB1 MET 109 HG2 -0.03 -0.01 -0.19 -0.04 2.63 2.35 3adfB1 MET 109 HG3 -0.41 0.07 -0.17 -0.04 2.56 2.01 3adfB1 MET 109 HE3 -0.47 0.01 -0.08 -0.04 2.10 1.52 3adfB1 ARG 110 H 0.33 0.57 0.16 -0.55 8.46 8.97 3adfB1 ARG 110 HA 0.09 0.11 0.59 -0.75 4.34 4.38 3adfB1 ARG 110 HB2 0.23 -0.03 0.09 -0.04 1.90 2.15 3adfB1 ARG 110 HB3 0.05 -0.03 0.04 -0.04 1.80 1.82 3adfB1 ARG 110 HG2 -0.03 0.00 0.04 -0.04 1.67 1.64 3adfB1 ARG 110 HG3 0.03 0.12 -0.42 -0.04 1.67 1.36 3adfB1 ARG 110 HD2 -0.38 0.01 -0.13 -0.04 3.22 2.68 3adfB1 ARG 110 HD3 -0.87 -0.02 -0.10 -0.04 3.22 2.18 3adfB1 GLY 111 H 0.05 0.17 0.10 -0.55 8.43 8.19 3adfB1 GLY 111 HA2 0.02 0.05 0.37 -0.51 4.01 3.94 3adfB1 GLY 111 HA3 0.03 0.00 0.58 -0.51 4.01 4.12 3adfB1 ASP 112 H -0.01 0.11 0.24 -0.55 8.40 8.19 3adfB1 ASP 112 HA -0.12 0.27 0.80 -0.75 4.63 4.82 3adfB1 ASP 112 HB2 -0.05 0.14 0.30 -0.04 2.71 3.05 3adfB1 ASP 112 HB3 -0.03 -0.03 0.11 -0.04 2.70 2.72 3adfB1 CYS 113 H -0.04 0.39 -0.42 -0.55 8.50 7.87 3adfB1 CYS 113 HA -0.24 0.23 1.13 -0.75 4.58 4.95 3adfB1 CYS 113 HB2 -0.11 -0.10 -0.04 -0.04 2.97 2.68 3adfB1 CYS 113 HB3 0.02 0.03 0.07 -0.04 2.97 3.04 3adfB1 PHE 114 H -0.13 0.90 0.37 -0.55 8.34 8.92 3adfB1 PHE 114 HA 0.11 0.29 1.12 -0.75 4.62 5.40 3adfB1 PHE 114 HB2 0.10 -0.05 0.14 -0.04 3.15 3.30 3adfB1 PHE 114 HB3 0.41 0.00 -0.01 -0.04 3.06 3.43 3adfB1 PHE 114 HD2 0.06 0.06 -0.12 -0.04 7.28 7.25 3adfB1 PHE 114 HE2 -1.15 -0.02 -0.15 -0.04 7.38 6.03 3adfB1 PHE 114 HZ -0.57 0.02 -0.14 -0.04 7.32 6.60 3adfB1 PHE 115 H 0.56 0.72 0.34 -0.55 8.34 9.41 3adfB1 PHE 115 HA 0.06 0.38 1.05 -0.75 4.62 5.35 3adfB1 PHE 115 HB2 0.15 -0.07 0.01 -0.04 3.15 3.20 3adfB1 PHE 115 HB3 0.10 -0.00 -0.02 -0.04 3.06 3.10 3adfB1 PHE 115 HD2 0.08 0.02 -0.21 -0.04 7.28 7.12 3adfB1 PHE 115 HE2 0.02 -0.01 -0.05 -0.04 7.38 7.31 3adfB1 PHE 115 HZ 0.02 -0.02 -0.06 -0.04 7.32 7.22 3adfB1 TYR 116 H 0.15 0.55 0.45 -0.55 8.29 8.89 3adfB1 TYR 116 HA 0.12 0.33 1.25 -0.75 4.56 5.52 3adfB1 TYR 116 HB2 0.14 -0.10 -0.03 -0.04 3.06 3.03 3adfB1 TYR 116 HB3 0.09 0.02 -0.13 -0.04 2.98 2.91 3adfB1 TYR 116 HD2 0.21 0.00 -0.52 -0.04 7.15 6.80 3adfB1 TYR 116 HE2 0.16 0.11 -0.16 -0.04 6.85 6.91 3adfB1 ASP 117 H 0.11 0.60 0.35 -0.55 8.40 8.91 3adfB1 ASP 117 HA 0.09 0.13 0.95 -0.75 4.63 5.05 3adfB1 ASP 117 HB2 0.06 0.00 0.05 -0.04 2.71 2.78 3adfB1 ASP 117 HB3 0.01 -0.02 0.29 -0.04 2.70 2.94 3adfB1 ILE 118 H 0.06 0.47 0.39 -0.55 8.25 8.63 3adfB1 ILE 118 HA -0.10 0.33 1.25 -0.75 4.18 4.91 3adfB1 ILE 118 HB 0.13 -0.06 0.14 -0.04 1.89 2.07 3adfB1 ILE 118 HG12 0.05 0.04 -0.22 -0.04 1.49 1.32 3adfB1 ILE 118 HG13 0.20 -0.10 -0.46 -0.04 1.21 0.80 3adfB1 ILE 118 HG23 0.03 0.00 -0.24 -0.04 0.93 0.67 3adfB1 ILE 118 HD13 0.42 0.00 -0.29 -0.04 0.88 0.97 3adfB1 ARG 119 H -0.11 0.64 0.46 -0.55 8.46 8.89 3adfB1 ARG 119 HA -0.02 0.35 1.11 -0.75 4.34 5.03 3adfB1 ARG 119 HB2 -0.07 -0.01 0.02 -0.04 1.90 1.80 3adfB1 ARG 119 HB3 -0.09 -0.08 0.18 -0.04 1.80 1.76 3adfB1 ARG 119 HG2 -0.07 -0.05 -0.03 -0.04 1.67 1.48 3adfB1 ARG 119 HG3 -0.06 -0.01 -0.13 -0.04 1.67 1.43 3adfB1 ARG 119 HD2 -0.05 0.19 0.19 -0.04 3.22 3.50 3adfB1 ARG 119 HD3 -0.06 -0.06 -0.00 -0.04 3.22 3.06 3adfB1 PHE 120 H 0.05 0.54 0.39 -0.55 8.34 8.77 3adfB1 PHE 120 HA -0.04 0.26 1.04 -0.75 4.62 5.13 3adfB1 PHE 120 HB2 -0.01 0.03 -0.22 -0.04 3.15 2.90 3adfB1 PHE 120 HB3 0.03 -0.06 -0.05 -0.04 3.06 2.94 3adfB1 PHE 120 HD2 0.05 -0.04 -0.33 -0.04 7.28 6.92 3adfB1 PHE 120 HE2 0.02 -0.00 -0.21 -0.04 7.38 7.15 3adfB1 PHE 120 HZ 0.13 -0.05 -0.22 -0.04 7.32 7.13 3adfB1 ASP 121 H -0.44 0.70 0.40 -0.55 8.40 8.51 3adfB1 ASP 121 HA 0.09 0.33 0.98 -0.75 4.63 5.28 3adfB1 ASP 121 HB2 -0.12 -0.07 0.13 -0.04 2.71 2.61 3adfB1 ASP 121 HB3 -0.04 -0.01 0.08 -0.04 2.70 2.69 3adfB1 GLY 122 H 0.13 0.66 0.48 -0.55 8.43 9.15 3adfB1 GLY 122 HA2 -0.04 0.27 1.07 -0.51 4.01 4.80 3adfB1 GLY 122 HA3 0.24 -0.02 0.36 -0.51 4.01 4.07 3adfB1 THR 123 H -0.18 0.70 0.37 -0.55 8.28 8.62 3adfB1 THR 123 HA -0.01 0.05 1.12 -0.75 4.39 4.81 3adfB1 THR 123 HB -0.05 -0.02 0.10 -0.04 4.32 4.31 3adfB1 THR 123 HG23 -0.03 -0.01 -0.18 -0.04 1.22 0.96 3adfB1 ASN 124 H -0.02 0.14 0.21 -0.55 8.53 8.31 3adfB1 ASN 124 HA -0.01 0.04 0.31 -0.75 4.76 4.35 3adfB1 ASN 124 HB2 -0.11 0.22 0.02 -0.04 2.88 2.96 3adfB1 ASN 124 HB3 -0.04 0.04 0.18 -0.04 2.79 2.92 3adfB1 ASN 124 HD21 -0.03 -0.01 -0.01 -0.04 7.03 6.93 3adfB1 ASN 124 HD22 -0.06 0.11 -0.02 -0.04 7.74 7.73 3adfB1 PHE 125 H 0.09 -0.01 -0.28 -0.55 8.34 7.59 3adfB1 PHE 125 HA 0.02 0.15 0.71 -0.75 4.62 4.74 3adfB1 PHE 125 HB2 -0.01 -0.04 -0.01 -0.04 3.15 3.06 3adfB1 PHE 125 HB3 -0.02 0.00 -0.12 -0.04 3.06 2.88 3adfB1 PHE 125 HD2 -0.03 -0.00 -0.08 -0.04 7.28 7.13 3adfB1 PHE 125 HE2 -0.14 -0.00 -0.10 -0.04 7.38 7.10 3adfB1 PHE 125 HZ -0.39 0.05 -0.16 -0.04 7.32 6.78 3adfB1 PRO 126 HA 0.06 0.15 0.39 -0.51 4.44 4.54 3adfB1 PRO 126 HB2 0.07 -0.15 0.16 -0.04 2.28 2.31 3adfB1 PRO 126 HB3 0.05 0.07 0.11 -0.04 2.02 2.21 3adfB1 PRO 126 HG2 0.11 0.01 0.18 -0.04 2.03 2.29 3adfB1 PRO 126 HG3 0.07 0.17 0.14 -0.04 2.03 2.37 3adfB1 PRO 126 HD2 0.26 -0.10 0.24 -0.04 3.68 4.04 3adfB1 PRO 126 HD3 0.14 0.40 0.42 -0.04 3.65 4.56 3adfB1 PRO 127 HA 0.03 0.11 0.39 -0.51 4.44 4.46 3adfB1 PRO 127 HB2 0.01 -0.01 0.04 -0.04 2.28 2.28 3adfB1 PRO 127 HB3 0.02 0.07 0.08 -0.04 2.02 2.15 3adfB1 PRO 127 HG2 0.02 0.03 0.09 -0.04 2.03 2.13 3adfB1 PRO 127 HG3 0.03 0.07 0.12 -0.04 2.03 2.21 3adfB1 PRO 127 HD2 0.04 0.06 0.23 -0.04 3.68 3.97 3adfB1 PRO 127 HD3 0.05 0.24 0.21 -0.04 3.65 4.10 3adfB1 ASN 128 H 0.01 0.01 -0.42 -0.55 8.53 7.58 3adfB1 ASN 128 HA -0.02 0.27 0.80 -0.75 4.76 5.05 3adfB1 ASN 128 HB2 -0.00 -0.04 -0.02 -0.04 2.88 2.77 3adfB1 ASN 128 HB3 -0.02 0.03 0.11 -0.04 2.79 2.87 3adfB1 ASN 128 HD21 0.00 0.01 -0.04 -0.04 7.03 6.96 3adfB1 ASN 128 HD22 0.00 -0.01 -0.03 -0.04 7.74 7.66 3adfB1 GLY 129 H -0.00 0.74 -0.13 -0.55 8.43 8.49 3adfB1 GLY 129 HA2 -0.05 0.12 0.44 -0.51 4.01 4.00 3adfB1 GLY 129 HA3 -0.03 -0.02 0.36 -0.51 4.01 3.80 3adfB1 PRO 130 HA -0.21 0.18 0.28 -0.51 4.44 4.19 3adfB1 PRO 130 HB2 -0.48 -0.01 -0.09 -0.04 2.28 1.65 3adfB1 PRO 130 HB3 -0.27 0.15 0.04 -0.04 2.02 1.90 3adfB1 PRO 130 HG2 -1.33 -0.03 0.03 -0.04 2.03 0.66 3adfB1 PRO 130 HG3 -0.46 0.10 0.04 -0.04 2.03 1.67 3adfB1 PRO 130 HD2 -0.22 0.05 0.23 -0.04 3.68 3.71 3adfB1 PRO 130 HD3 -0.16 0.23 0.18 -0.04 3.65 3.86 3adfB1 VAL 131 H -0.37 0.09 -0.37 -0.55 8.24 7.04 3adfB1 VAL 131 HA -0.35 0.10 0.81 -0.75 4.13 3.93 3adfB1 VAL 131 HB -0.86 0.02 0.02 -0.04 2.12 1.25 3adfB1 VAL 131 HG13 -0.84 0.02 -0.15 -0.04 0.97 -0.04 3adfB1 VAL 131 HG23 -0.68 0.00 -0.08 -0.04 0.95 0.16 3adfB1 MET 132 H -0.18 0.13 -0.14 -0.55 8.47 7.73 3adfB1 MET 132 HA -0.08 0.11 0.46 -0.75 4.52 4.26 3adfB1 MET 132 HB2 -0.04 0.11 -0.06 -0.04 2.15 2.12 3adfB1 MET 132 HB3 -0.02 0.10 0.07 -0.04 2.03 2.14 3adfB1 MET 132 HG2 0.03 -0.12 -0.24 -0.04 2.63 2.25 3adfB1 MET 132 HG3 0.05 0.06 -0.13 -0.04 2.56 2.50 3adfB1 MET 132 HE3 -0.27 -0.00 -0.48 -0.04 2.10 1.31 3adfB1 GLN 133 H -0.13 0.26 -0.42 -0.55 8.47 7.62 3adfB1 GLN 133 HA -0.08 0.22 0.73 -0.75 4.36 4.47 3adfB1 GLN 133 HB2 -0.10 -0.04 -0.14 -0.04 2.15 1.83 3adfB1 GLN 133 HB3 -0.07 -0.04 0.07 -0.04 2.02 1.94 3adfB1 GLN 133 HG2 -0.06 -0.01 -0.22 -0.04 2.40 2.07 3adfB1 GLN 133 HG3 -0.06 0.10 -0.11 -0.04 2.39 2.28 3adfB1 GLN 133 HE21 -0.04 -0.05 0.00 -0.04 6.97 6.85 3adfB1 GLN 133 HE22 -0.05 -0.01 0.03 -0.04 7.69 7.61 3adfB1 LYS 134 H -0.16 0.27 -0.61 -0.55 8.42 7.36 3adfB1 LYS 134 HA -0.19 -0.11 0.32 -0.75 4.32 3.58 3adfB1 LYS 134 HB2 -0.12 0.10 -0.26 -0.04 1.87 1.55 3adfB1 LYS 134 HB3 -0.17 -0.05 0.08 -0.04 1.79 1.61 3adfB1 LYS 134 HG2 -0.26 -0.12 -0.39 -0.04 1.46 0.65 3adfB1 LYS 134 HG3 -0.17 0.14 -0.36 -0.04 1.46 1.02 3adfB1 LYS 134 HD2 -0.12 -0.00 -0.16 -0.04 1.69 1.37 3adfB1 LYS 134 HD3 -0.18 -0.05 -0.11 -0.04 1.68 1.30 3adfB1 LYS 134 HE2 -0.27 0.06 -0.16 -0.04 2.99 2.59 3adfB1 LYS 134 HE3 -0.21 0.02 -0.51 -0.04 2.99 2.25 3adfB1 LYS 135 H -0.18 0.50 0.05 -0.55 8.42 8.23 3adfB1 LYS 135 HA -0.10 0.27 0.96 -0.75 4.32 4.69 3adfB1 LYS 135 HB2 -0.15 -0.12 0.08 -0.04 1.87 1.64 3adfB1 LYS 135 HB3 -0.10 -0.04 0.20 -0.04 1.79 1.81 3adfB1 LYS 135 HG2 -0.08 -0.02 -0.05 -0.04 1.46 1.27 3adfB1 LYS 135 HG3 -0.10 0.45 -0.54 -0.04 1.46 1.22 3adfB1 LYS 135 HD2 -0.09 0.06 -0.14 -0.04 1.69 1.48 3adfB1 LYS 135 HD3 -0.13 -0.19 -0.18 -0.04 1.68 1.14 3adfB1 LYS 135 HE2 -0.06 0.01 -0.03 -0.04 2.99 2.86 3adfB1 LYS 135 HE3 -0.07 0.01 -0.06 -0.04 2.99 2.82 3adfB1 THR 136 H -0.17 0.08 -0.08 -0.55 8.28 7.57 3adfB1 THR 136 HA -0.15 0.19 0.74 -0.75 4.39 4.43 3adfB1 THR 136 HB -0.25 0.01 -0.07 -0.04 4.32 3.98 3adfB1 THR 136 HG23 -0.24 0.00 -0.11 -0.04 1.22 0.83 3adfB1 LEU 137 H -0.12 0.64 0.25 -0.55 8.37 8.59 3adfB1 LEU 137 HA -0.04 0.21 0.94 -0.75 4.35 4.71 3adfB1 LEU 137 HB2 -0.05 0.06 -0.09 -0.04 1.64 1.52 3adfB1 LEU 137 HB3 -0.01 -0.01 -0.07 -0.04 1.64 1.50 3adfB1 LEU 137 HG -0.04 -0.02 -0.33 -0.04 1.64 1.21 3adfB1 LEU 137 HD13 -0.02 -0.00 -0.12 -0.04 0.93 0.74 3adfB1 LEU 137 HD23 0.00 0.02 0.01 -0.04 0.89 0.88 3adfB1 LYS 138 H -0.09 0.28 0.28 -0.55 8.42 8.34 3adfB1 LYS 138 HA -0.04 0.08 0.60 -0.75 4.32 4.20 3adfB1 LYS 138 HB2 0.10 0.13 0.13 -0.04 1.87 2.19 3adfB1 LYS 138 HB3 0.05 0.13 -0.17 -0.04 1.79 1.75 3adfB1 LYS 138 HG2 0.03 -0.07 -0.14 -0.04 1.46 1.23 3adfB1 LYS 138 HG3 0.06 -0.10 -0.28 -0.04 1.46 1.09 3adfB1 LYS 138 HD2 0.10 0.17 -0.05 -0.04 1.69 1.86 3adfB1 LYS 138 HD3 0.07 -0.00 -0.06 -0.04 1.68 1.65 3adfB1 LYS 138 HE2 0.06 -0.04 -0.05 -0.04 2.99 2.92 3adfB1 LYS 138 HE3 0.10 -0.06 -0.12 -0.04 2.99 2.88 3adfB1 TRP 139 H 0.21 0.19 0.14 -0.55 7.97 7.96 3adfB1 TRP 139 HA 0.08 0.08 0.83 -0.75 4.62 4.86 3adfB1 TRP 139 HB2 0.05 0.02 0.07 -0.04 3.23 3.33 3adfB1 TRP 139 HB3 -0.00 0.12 -0.07 -0.04 3.23 3.24 3adfB1 TRP 139 HD1 0.11 -0.01 -0.08 -0.04 7.22 7.20 3adfB1 TRP 139 HE1 0.18 0.32 -0.00 -0.04 10.20 10.66 3adfB1 TRP 139 HE3 0.01 -0.01 -0.26 -0.04 7.59 7.29 3adfB1 TRP 139 HZ2 0.39 0.06 -0.22 -0.04 7.44 7.63 3adfB1 TRP 139 HZ3 0.09 -0.04 -0.30 -0.04 7.13 6.84 3adfB1 TRP 139 HH2 0.48 -0.01 -0.20 -0.04 7.19 7.42 3adfB1 GLU 140 H 0.27 0.51 0.33 -0.55 8.60 9.17 3adfB1 GLU 140 HA 0.14 0.08 0.67 -0.75 4.29 4.43 3adfB1 GLU 140 HB2 0.10 -0.04 0.16 -0.04 2.09 2.27 3adfB1 GLU 140 HB3 0.08 0.05 0.12 -0.04 1.99 2.20 3adfB1 GLU 140 HG2 0.22 0.04 0.13 -0.04 2.34 2.70 3adfB1 GLU 140 HG3 0.09 -0.06 0.03 -0.04 2.34 2.35 3adfB1 PRO 141 HA 0.07 0.19 0.64 -0.51 4.44 4.83 3adfB1 PRO 141 HB2 0.03 -0.02 0.00 -0.04 2.28 2.26 3adfB1 PRO 141 HB3 0.05 0.06 0.19 -0.04 2.02 2.28 3adfB1 PRO 141 HG2 0.05 -0.02 0.12 -0.04 2.03 2.14 3adfB1 PRO 141 HG3 0.06 0.03 0.12 -0.04 2.03 2.20 3adfB1 PRO 141 HD2 0.09 0.01 0.31 -0.04 3.68 4.04 3adfB1 PRO 141 HD3 0.10 0.16 0.24 -0.04 3.65 4.11 3adfB1 SER 142 H 0.05 0.39 0.43 -0.55 8.46 8.78 3adfB1 SER 142 HA -0.01 0.18 0.98 -0.75 4.49 4.89 3adfB1 SER 142 HB2 -0.10 -0.03 0.03 -0.04 3.95 3.82 3adfB1 SER 142 HB3 -0.09 0.08 -0.08 -0.04 3.93 3.81 3adfB1 THR 143 H -0.02 0.20 0.20 -0.55 8.28 8.11 3adfB1 THR 143 HA -0.01 0.29 1.17 -0.75 4.39 5.09 3adfB1 THR 143 HB -0.01 -0.03 0.19 -0.04 4.32 4.42 3adfB1 THR 143 HG23 -0.02 -0.01 -0.18 -0.04 1.22 0.97 3adfB1 GLU 144 H 0.01 0.99 0.38 -0.55 8.60 9.44 3adfB1 GLU 144 HA 0.03 0.22 0.86 -0.75 4.29 4.65 3adfB1 GLU 144 HB2 0.32 -0.01 -0.05 -0.04 2.09 2.31 3adfB1 GLU 144 HB3 0.13 -0.04 0.05 -0.04 1.99 2.09 3adfB1 GLU 144 HG2 0.08 -0.00 -0.33 -0.04 2.34 2.04 3adfB1 GLU 144 HG3 0.06 0.04 -0.26 -0.04 2.34 2.15 3adfB1 LYS 145 H 0.05 0.63 0.38 -0.55 8.42 8.93 3adfB1 LYS 145 HA 0.01 0.22 0.97 -0.75 4.32 4.76 3adfB1 LYS 145 HB2 0.01 -0.01 0.07 -0.04 1.87 1.90 3adfB1 LYS 145 HB3 0.07 -0.03 0.29 -0.04 1.79 2.08 3adfB1 LYS 145 HG2 0.10 0.13 -0.26 -0.04 1.46 1.39 3adfB1 LYS 145 HG3 -0.01 -0.01 -0.02 -0.04 1.46 1.37 3adfB1 LYS 145 HD2 -0.06 -0.02 0.01 -0.04 1.69 1.58 3adfB1 LYS 145 HD3 -0.02 -0.06 -0.03 -0.04 1.68 1.52 3adfB1 LYS 145 HE2 -0.20 0.04 -0.09 -0.04 2.99 2.71 3adfB1 LYS 145 HE3 -0.15 -0.01 -0.04 -0.04 2.99 2.75 3adfB1 MET 146 H -0.12 0.62 0.38 -0.55 8.47 8.80 3adfB1 MET 146 HA -0.05 0.34 0.95 -0.75 4.52 5.00 3adfB1 MET 146 HB2 -0.98 -0.12 0.12 -0.04 2.15 1.12 3adfB1 MET 146 HB3 -0.30 0.02 0.04 -0.04 2.03 1.75 3adfB1 MET 146 HG2 -0.17 0.06 -0.16 -0.04 2.63 2.32 3adfB1 MET 146 HG3 -0.12 -0.02 -0.14 -0.04 2.56 2.24 3adfB1 MET 146 HE3 -0.04 0.03 -0.18 -0.04 2.10 1.87 3adfB1 TYR 147 H -0.27 0.66 0.42 -0.55 8.29 8.55 3adfB1 TYR 147 HA -0.08 0.04 0.47 -0.75 4.56 4.24 3adfB1 TYR 147 HB2 -0.04 -0.05 0.11 -0.04 3.06 3.03 3adfB1 TYR 147 HB3 -0.05 0.13 -0.13 -0.04 2.98 2.88 3adfB1 TYR 147 HD2 -0.03 0.07 -0.39 -0.04 7.15 6.75 3adfB1 TYR 147 HE2 -0.02 -0.02 -0.09 -0.04 6.85 6.68 3adfB1 VAL 148 H 0.08 0.16 0.14 -0.55 8.24 8.07 3adfB1 VAL 148 HA -0.16 0.32 1.02 -0.75 4.13 4.55 3adfB1 VAL 148 HB -0.03 -0.02 0.12 -0.04 2.12 2.16 3adfB1 VAL 148 HG13 -0.05 -0.02 -0.36 -0.04 0.97 0.50 3adfB1 VAL 148 HG23 -0.15 0.01 -0.15 -0.04 0.95 0.62 3adfB1 GLU 149 H -0.11 0.73 0.32 -0.55 8.60 8.99 3adfB1 GLU 149 HA 0.06 0.14 1.04 -0.75 4.29 4.77 3adfB1 GLU 149 HB2 0.23 0.01 -0.06 -0.04 2.09 2.23 3adfB1 GLU 149 HB3 0.02 0.05 0.10 -0.04 1.99 2.11 3adfB1 GLU 149 HG2 0.04 0.01 -0.11 -0.04 2.34 2.24 3adfB1 GLU 149 HG3 0.07 -0.03 0.09 -0.04 2.34 2.43 3adfB1 ASP 150 H 0.01 0.17 0.13 -0.55 8.40 8.16 3adfB1 ASP 150 HA -0.00 0.03 0.33 -0.75 4.63 4.23 3adfB1 ASP 150 HB2 -0.00 0.12 -0.20 -0.04 2.71 2.59 3adfB1 ASP 150 HB3 -0.00 0.03 0.18 -0.04 2.70 2.87 3adfB1 GLY 151 H -0.02 0.05 -0.28 -0.55 8.43 7.64 3adfB1 GLY 151 HA2 -0.03 -0.02 0.22 -0.51 4.01 3.66 3adfB1 GLY 151 HA3 -0.02 0.07 0.44 -0.51 4.01 4.00 3adfB1 VAL 152 H -0.05 0.54 -0.48 -0.55 8.24 7.70 3adfB1 VAL 152 HA -0.05 0.18 0.99 -0.75 4.13 4.50 3adfB1 VAL 152 HB -0.05 0.09 0.12 -0.04 2.12 2.23 3adfB1 VAL 152 HG13 -0.05 -0.01 -0.18 -0.04 0.97 0.69 3adfB1 VAL 152 HG23 -0.01 0.04 -0.09 -0.04 0.95 0.84 3adfB1 LEU 153 H -0.11 0.28 0.22 -0.55 8.37 8.22 3adfB1 LEU 153 HA -0.21 0.07 0.74 -0.75 4.35 4.19 3adfB1 LEU 153 HB2 -0.52 -0.03 0.11 -0.04 1.64 1.15 3adfB1 LEU 153 HB3 -0.17 0.24 0.28 -0.04 1.64 1.95 3adfB1 LEU 153 HG 0.07 -0.02 -0.29 -0.04 1.64 1.36 3adfB1 LEU 153 HD13 -0.23 0.02 -0.02 -0.04 0.93 0.65 3adfB1 LEU 153 HD23 -0.69 -0.02 -0.09 -0.04 0.89 0.06 3adfB1 LYS 154 H -0.32 0.67 0.53 -0.55 8.42 8.76 3adfB1 LYS 154 HA -0.11 0.26 1.09 -0.75 4.32 4.81 3adfB1 LYS 154 HB2 -0.94 0.04 0.16 -0.04 1.87 1.08 3adfB1 LYS 154 HB3 -0.41 -0.02 0.04 -0.04 1.79 1.36 3adfB1 LYS 154 HG2 -0.14 0.05 -0.03 -0.04 1.46 1.31 3adfB1 LYS 154 HG3 -0.20 0.02 -0.23 -0.04 1.46 1.01 3adfB1 LYS 154 HD2 -0.12 -0.06 -0.01 -0.04 1.69 1.45 3adfB1 LYS 154 HD3 -0.11 -0.02 -0.04 -0.04 1.68 1.47 3adfB1 LYS 154 HE2 -0.05 0.02 -0.07 -0.04 2.99 2.85 3adfB1 LYS 154 HE3 0.01 -0.05 -0.05 -0.04 2.99 2.86 3adfB1 GLY 155 H -0.04 0.68 0.35 -0.55 8.43 8.88 3adfB1 GLY 155 HA2 0.07 0.36 0.70 -0.51 4.01 4.63 3adfB1 GLY 155 HA3 0.21 -0.04 0.29 -0.51 4.01 3.96 3adfB1 ASP 156 H 0.15 0.52 0.31 -0.55 8.40 8.83 3adfB1 ASP 156 HA 0.06 0.33 1.10 -0.75 4.63 5.36 3adfB1 ASP 156 HB2 0.14 -0.02 0.16 -0.04 2.71 2.96 3adfB1 ASP 156 HB3 0.07 -0.00 0.13 -0.04 2.70 2.85 3adfB1 VAL 157 H 0.04 0.57 0.31 -0.55 8.24 8.61 3adfB1 VAL 157 HA -0.03 0.08 0.52 -0.75 4.13 3.95 3adfB1 VAL 157 HB -0.04 0.07 -0.06 -0.04 2.12 2.04 3adfB1 VAL 157 HG13 -0.28 -0.01 -0.19 -0.04 0.97 0.45 3adfB1 VAL 157 HG23 -0.14 0.06 -0.14 -0.04 0.95 0.69 3adfB1 ASN 158 H -0.06 0.18 0.20 -0.55 8.53 8.31 3adfB1 ASN 158 HA -0.05 0.24 1.14 -0.75 4.76 5.33 3adfB1 ASN 158 HB2 -0.03 -0.01 0.15 -0.04 2.88 2.95 3adfB1 ASN 158 HB3 -0.02 0.02 0.10 -0.04 2.79 2.85 3adfB1 ASN 158 HD21 -0.02 0.01 0.01 -0.04 7.03 7.00 3adfB1 ASN 158 HD22 -0.02 0.01 0.07 -0.04 7.74 7.76 3adfB1 MET 159 H -0.07 0.84 0.45 -0.55 8.47 9.15 3adfB1 MET 159 HA -0.08 0.25 0.90 -0.75 4.52 4.83 3adfB1 MET 159 HB2 -0.26 -0.04 -0.01 -0.04 2.15 1.80 3adfB1 MET 159 HB3 -0.23 -0.03 -0.04 -0.04 2.03 1.68 3adfB1 MET 159 HG2 -0.62 -0.08 -0.65 -0.04 2.63 1.24 3adfB1 MET 159 HG3 -2.14 0.00 -0.20 -0.04 2.56 0.18 3adfB1 MET 159 HE3 -1.48 -0.01 -0.15 -0.04 2.10 0.43 3adfB1 ARG 160 H 0.31 0.29 0.10 -0.55 8.46 8.61 3adfB1 ARG 160 HA 0.22 0.19 0.82 -0.75 4.34 4.82 3adfB1 ARG 160 HB2 0.07 -0.02 0.05 -0.04 1.90 1.97 3adfB1 ARG 160 HB3 0.06 -0.02 -0.10 -0.04 1.80 1.70 3adfB1 ARG 160 HG2 0.02 0.08 -0.61 -0.04 1.67 1.11 3adfB1 ARG 160 HG3 0.03 0.05 -0.17 -0.04 1.67 1.54 3adfB1 ARG 160 HD2 -0.11 -0.02 -0.11 -0.04 3.22 2.94 3adfB1 ARG 160 HD3 -0.06 0.06 -0.08 -0.04 3.22 3.10 3adfB1 LEU 161 H 0.18 0.45 0.15 -0.55 8.37 8.61 3adfB1 LEU 161 HA -0.20 0.22 0.94 -0.75 4.35 4.55 3adfB1 LEU 161 HB2 0.01 0.04 0.16 -0.04 1.64 1.81 3adfB1 LEU 161 HB3 -0.20 0.03 -0.10 -0.04 1.64 1.32 3adfB1 LEU 161 HG -2.43 -0.02 -0.14 -0.04 1.64 -0.99 3adfB1 LEU 161 HD13 -0.27 -0.01 -0.18 -0.04 0.93 0.43 3adfB1 LEU 161 HD23 -0.96 0.03 -0.35 -0.04 0.89 -0.43 3adfB1 LEU 162 H 0.05 0.42 0.28 -0.55 8.37 8.57 3adfB1 LEU 162 HA -0.21 0.09 0.56 -0.75 4.35 4.03 3adfB1 LEU 162 HB2 0.07 0.02 0.10 -0.04 1.64 1.79 3adfB1 LEU 162 HB3 -0.01 -0.11 0.18 -0.04 1.64 1.67 3adfB1 LEU 162 HG -0.07 0.02 -0.30 -0.04 1.64 1.24 3adfB1 LEU 162 HD13 -0.19 0.01 0.06 -0.04 0.93 0.77 3adfB1 LEU 162 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 3adfB1 LEU 163 H -0.20 0.52 0.24 -0.55 8.37 8.38 3adfB1 LEU 163 HA -0.10 0.09 0.94 -0.75 4.35 4.52 3adfB1 LEU 163 HB2 -0.09 0.18 -0.07 -0.04 1.64 1.63 3adfB1 LEU 163 HB3 -0.08 0.14 -0.01 -0.04 1.64 1.65 3adfB1 LEU 163 HG -0.08 -0.01 -0.08 -0.04 1.64 1.43 3adfB1 LEU 163 HD13 -0.14 -0.00 -0.20 -0.04 0.93 0.55 3adfB1 LEU 163 HD23 0.09 0.00 -0.23 -0.04 0.89 0.71 3adfB1 GLU 164 H -0.08 0.60 0.22 -0.55 8.60 8.78 3adfB1 GLU 164 HA -0.05 -0.07 0.55 -0.75 4.29 3.97 3adfB1 GLU 164 HB2 -0.06 0.03 0.20 -0.04 2.09 2.23 3adfB1 GLU 164 HB3 -0.04 -0.02 0.02 -0.04 1.99 1.90 3adfB1 GLU 164 HG2 -0.04 -0.05 0.00 -0.04 2.34 2.21 3adfB1 GLU 164 HG3 -0.06 0.08 -0.08 -0.04 2.34 2.23 3adfB1 GLY 165 H -0.04 0.02 0.24 -0.55 8.43 8.10 3adfB1 GLY 165 HA2 -0.03 -0.07 0.32 -0.51 4.01 3.72 3adfB1 GLY 165 HA3 -0.04 0.21 0.83 -0.51 4.01 4.51 3adfB1 GLY 166 H -0.07 0.24 0.17 -0.55 8.43 8.22 3adfB1 GLY 166 HA2 -0.11 -0.03 0.40 -0.51 4.01 3.76 3adfB1 GLY 166 HA3 -0.05 0.07 0.77 -0.51 4.01 4.30 3adfB1 GLY 167 H -0.08 0.03 0.10 -0.55 8.43 7.93 3adfB1 GLY 167 HA2 0.05 -0.03 0.38 -0.51 4.01 3.91 3adfB1 GLY 167 HA3 -0.02 0.15 0.47 -0.51 4.01 4.09 3adfB1 HIS 168 H 0.13 0.19 0.17 -0.55 8.41 8.35 3adfB1 HIS 168 HA 0.07 0.30 0.96 -0.75 4.63 5.20 3adfB1 HIS 168 HB2 0.06 -0.02 -0.06 -0.04 3.26 3.20 3adfB1 HIS 168 HB3 0.08 -0.02 -0.18 -0.04 3.20 3.04 3adfB1 HIS 168 HD2 0.06 -0.01 -0.47 -0.04 6.97 6.51 3adfB1 HIS 168 HE1 0.03 0.00 -0.05 -0.04 7.75 7.69 3adfB1 TYR 169 H 0.26 0.49 0.14 -0.55 8.29 8.63 3adfB1 TYR 169 HA 0.11 0.11 0.86 -0.75 4.56 4.89 3adfB1 TYR 169 HB2 0.03 0.07 -0.02 -0.04 3.06 3.09 3adfB1 TYR 169 HB3 0.03 0.03 0.19 -0.04 2.98 3.19 3adfB1 TYR 169 HD2 0.08 0.03 -0.00 -0.04 7.15 7.22 3adfB1 TYR 169 HE2 -0.11 -0.01 -0.03 -0.04 6.85 6.66 3adfB1 ARG 170 H 0.01 0.15 0.13 -0.55 8.46 8.20 3adfB1 ARG 170 HA 0.08 0.25 0.71 -0.75 4.34 4.62 3adfB1 ARG 170 HB2 0.01 -0.05 0.15 -0.04 1.90 1.96 3adfB1 ARG 170 HB3 0.01 0.06 0.04 -0.04 1.80 1.86 3adfB1 ARG 170 HG2 0.04 0.08 -0.04 -0.04 1.67 1.70 3adfB1 ARG 170 HG3 0.07 -0.06 -0.08 -0.04 1.67 1.56 3adfB1 ARG 170 HD2 0.02 0.01 -0.03 -0.04 3.22 3.17 3adfB1 ARG 170 HD3 0.03 -0.00 0.01 -0.04 3.22 3.21 3adfB1 CYS 171 H 0.08 0.73 0.38 -0.55 8.50 9.14 3adfB1 CYS 171 HA -0.13 0.22 0.81 -0.75 4.58 4.73 3adfB1 CYS 171 HB2 -0.11 -0.01 -0.21 -0.04 2.97 2.60 3adfB1 CYS 171 HB3 0.23 -0.05 -0.06 -0.04 2.97 3.05 3adfB1 ASP 172 H -0.07 0.65 0.22 -0.55 8.40 8.66 3adfB1 ASP 172 HA 0.03 0.16 1.08 -0.75 4.63 5.15 3adfB1 ASP 172 HB2 -0.03 0.11 0.26 -0.04 2.71 3.01 3adfB1 ASP 172 HB3 -0.01 0.00 0.05 -0.04 2.70 2.70 3adfB1 PHE 173 H 0.18 0.76 0.40 -0.55 8.34 9.12 3adfB1 PHE 173 HA -0.14 0.25 0.82 -0.75 4.62 4.80 3adfB1 PHE 173 HB2 -0.16 0.12 0.22 -0.04 3.15 3.28 3adfB1 PHE 173 HB3 -0.17 0.01 -0.09 -0.04 3.06 2.77 3adfB1 PHE 173 HD2 -0.26 -0.06 -0.34 -0.04 7.28 6.58 3adfB1 PHE 173 HE2 -0.36 -0.02 -0.22 -0.04 7.38 6.74 3adfB1 PHE 173 HZ -0.60 -0.02 -0.20 -0.04 7.32 6.46 3adfB1 LYS 174 H -0.10 0.56 0.40 -0.55 8.42 8.73 3adfB1 LYS 174 HA -0.00 0.18 1.00 -0.75 4.32 4.75 3adfB1 LYS 174 HB2 -0.05 -0.06 0.27 -0.04 1.87 1.98 3adfB1 LYS 174 HB3 -0.03 0.01 0.07 -0.04 1.79 1.80 3adfB1 LYS 174 HG2 -0.00 0.00 -0.34 -0.04 1.46 1.08 3adfB1 LYS 174 HG3 -0.02 -0.03 -0.03 -0.04 1.46 1.35 3adfB1 LYS 174 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 3adfB1 LYS 174 HD3 0.03 0.04 0.08 -0.04 1.68 1.79 3adfB1 LYS 174 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.91 3adfB1 LYS 174 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 3adfB1 THR 175 H -0.06 0.73 0.36 -0.55 8.28 8.76 3adfB1 THR 175 HA -0.14 0.36 1.41 -0.75 4.39 5.27 3adfB1 THR 175 HB -0.31 -0.07 0.01 -0.04 4.32 3.91 3adfB1 THR 175 HG23 -0.69 0.01 -0.18 -0.04 1.22 0.33 3adfB1 THR 176 H -0.16 0.69 0.45 -0.55 8.28 8.71 3adfB1 THR 176 HA -0.15 0.24 1.03 -0.75 4.39 4.75 3adfB1 THR 176 HB -0.05 -0.00 0.17 -0.04 4.32 4.40 3adfB1 THR 176 HG23 -0.02 -0.01 -0.10 -0.04 1.22 1.05 3adfB1 TYR 177 H 0.08 0.89 0.34 -0.55 8.29 9.05 3adfB1 TYR 177 HA 0.27 0.25 1.21 -0.75 4.56 5.54 3adfB1 TYR 177 HB2 0.16 -0.04 0.03 -0.04 3.06 3.16 3adfB1 TYR 177 HB3 0.44 -0.02 -0.08 -0.04 2.98 3.29 3adfB1 TYR 177 HD2 0.29 0.04 -0.26 -0.04 7.15 7.18 3adfB1 TYR 177 HE2 -0.20 0.01 -0.25 -0.04 6.85 6.37 3adfB1 LYS 178 H 0.11 0.70 0.33 -0.55 8.42 9.00 3adfB1 LYS 178 HA 0.14 0.11 1.08 -0.75 4.32 4.89 3adfB1 LYS 178 HB2 -0.36 -0.02 0.06 -0.04 1.87 1.52 3adfB1 LYS 178 HB3 0.01 0.05 0.06 -0.04 1.79 1.87 3adfB1 LYS 178 HG2 -0.01 0.06 -0.58 -0.04 1.46 0.89 3adfB1 LYS 178 HG3 -0.19 0.01 -0.23 -0.04 1.46 1.01 3adfB1 LYS 178 HD2 0.07 0.02 -0.05 -0.04 1.69 1.69 3adfB1 LYS 178 HD3 0.02 0.02 -0.05 -0.04 1.68 1.63 3adfB1 LYS 178 HE2 0.02 -0.01 -0.06 -0.04 2.99 2.90 3adfB1 LYS 178 HE3 0.02 -0.03 -0.12 -0.04 2.99 2.83 3adfB1 ALA 179 H 0.16 0.11 0.12 -0.55 8.40 8.24 3adfB1 ALA 179 HA 0.00 0.08 0.57 -0.75 4.34 4.24 3adfB1 ALA 179 HB3 -0.19 0.01 0.05 -0.04 1.41 1.24 3adfB1 LYS 180 H 0.01 0.58 0.34 -0.55 8.42 8.80 3adfB1 LYS 180 HA 0.09 0.05 0.60 -0.75 4.32 4.31 3adfB1 LYS 180 HB2 0.01 0.08 0.02 -0.04 1.87 1.94 3adfB1 LYS 180 HB3 0.03 -0.05 -0.05 -0.04 1.79 1.67 3adfB1 LYS 180 HG2 0.12 -0.06 -0.09 -0.04 1.46 1.40 3adfB1 LYS 180 HG3 0.05 0.13 -0.24 -0.04 1.46 1.36 3adfB1 LYS 180 HD2 0.04 -0.04 -0.00 -0.04 1.69 1.65 3adfB1 LYS 180 HD3 0.03 -0.04 -0.05 -0.04 1.68 1.58 3adfB1 LYS 180 HE2 0.03 0.05 -0.02 -0.04 2.99 3.01 3adfB1 LYS 180 HE3 0.03 0.02 -0.04 -0.04 2.99 2.95 3adfB1 LYS 181 H -0.02 0.18 0.03 -0.55 8.42 8.05 3adfB1 LYS 181 HA 0.01 0.11 0.85 -0.75 4.32 4.54 3adfB1 LYS 181 HB2 -0.02 0.03 0.09 -0.04 1.87 1.92 3adfB1 LYS 181 HB3 -0.01 0.07 -0.01 -0.04 1.79 1.80 3adfB1 LYS 181 HG2 0.00 -0.03 -0.19 -0.04 1.46 1.20 3adfB1 LYS 181 HG3 0.00 0.02 -0.02 -0.04 1.46 1.42 3adfB1 LYS 181 HD2 0.00 0.01 0.02 -0.04 1.69 1.67 3adfB1 LYS 181 HD3 0.01 0.00 0.05 -0.04 1.68 1.70 3adfB1 LYS 181 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 3adfB1 LYS 181 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 3adfB1 GLU 182 H 0.01 0.08 0.07 -0.55 8.60 8.21 3adfB1 GLU 182 HA 0.02 0.02 0.36 -0.75 4.29 3.94 3adfB1 GLU 182 HB2 0.01 0.00 0.12 -0.04 2.09 2.18 3adfB1 GLU 182 HB3 0.00 -0.03 0.08 -0.04 1.99 2.00 3adfB1 GLU 182 HG2 0.01 -0.04 -0.10 -0.04 2.34 2.16 3adfB1 GLU 182 HG3 0.01 0.07 -0.24 -0.04 2.34 2.14 3adfB1 VAL 183 H 0.04 0.27 0.24 -0.55 8.24 8.25 3adfB1 VAL 183 HA -0.01 0.07 0.48 -0.75 4.13 3.91 3adfB1 VAL 183 HB -0.08 0.01 0.08 -0.04 2.12 2.09 3adfB1 VAL 183 HG13 -0.11 0.09 -0.23 -0.04 0.97 0.68 3adfB1 VAL 183 HG23 -0.18 0.01 -0.25 -0.04 0.95 0.49 3adfB1 ARG 184 H 0.00 0.13 0.08 -0.55 8.46 8.12 3adfB1 ARG 184 HA 0.02 -0.03 0.26 -0.75 4.34 3.83 3adfB1 ARG 184 HB2 0.00 -0.03 0.08 -0.04 1.90 1.91 3adfB1 ARG 184 HB3 0.00 -0.01 0.09 -0.04 1.80 1.83 3adfB1 ARG 184 HG2 -0.01 0.34 -0.37 -0.04 1.67 1.58 3adfB1 ARG 184 HG3 -0.01 -0.07 0.00 -0.04 1.67 1.56 3adfB1 ARG 184 HD2 -0.01 -0.05 -0.10 -0.04 3.22 3.02 3adfB1 ARG 184 HD3 -0.01 0.03 -0.07 -0.04 3.22 3.13 3adfB1 LEU 185 H -0.02 0.04 0.19 -0.55 8.37 8.04 3adfB1 LEU 185 HA -0.26 0.10 0.52 -0.75 4.35 3.95 3adfB1 LEU 185 HB2 -0.08 -0.07 0.08 -0.04 1.64 1.53 3adfB1 LEU 185 HB3 -0.18 0.06 0.00 -0.04 1.64 1.49 3adfB1 LEU 185 HG -0.06 0.03 0.10 -0.04 1.64 1.66 3adfB1 LEU 185 HD13 -0.07 0.01 -0.06 -0.04 0.93 0.77 3adfB1 LEU 185 HD23 -0.35 0.02 -0.03 -0.04 0.89 0.49 3adfB1 PRO 186 HA -0.02 0.10 0.51 -0.51 4.44 4.52 3adfB1 PRO 186 HB2 0.10 0.13 0.08 -0.04 2.28 2.55 3adfB1 PRO 186 HB3 -0.04 -0.00 0.04 -0.04 2.02 1.97 3adfB1 PRO 186 HG2 -0.03 0.06 -0.12 -0.04 2.03 1.90 3adfB1 PRO 186 HG3 -0.16 -0.04 0.02 -0.04 2.03 1.80 3adfB1 PRO 186 HD2 -0.29 0.04 0.08 -0.04 3.68 3.47 3adfB1 PRO 186 HD3 -0.57 0.14 0.20 -0.04 3.65 3.38 3adfB1 ASP 187 H 0.05 0.06 0.16 -0.55 8.40 8.12 3adfB1 ASP 187 HA 0.04 0.09 0.70 -0.75 4.63 4.71 3adfB1 ASP 187 HB2 0.06 -0.03 0.12 -0.04 2.71 2.81 3adfB1 ASP 187 HB3 0.06 0.09 0.03 -0.04 2.70 2.83 3adfB1 ALA 188 H 0.05 0.05 0.18 -0.55 8.40 8.14 3adfB1 ALA 188 HA 0.03 0.19 0.55 -0.75 4.34 4.35 3adfB1 ALA 188 HB3 0.04 -0.02 0.18 -0.04 1.41 1.57 3adfB1 HIS 189 H -0.24 0.34 0.37 -0.55 8.41 8.34 3adfB1 HIS 189 HA 0.02 0.19 0.86 -0.75 4.63 4.94 3adfB1 HIS 189 HB2 0.00 -0.19 0.27 -0.04 3.26 3.30 3adfB1 HIS 189 HB3 0.04 0.06 -0.04 -0.04 3.20 3.22 3adfB1 HIS 189 HD2 -0.02 0.11 -0.15 -0.04 6.97 6.86 3adfB1 HIS 189 HE1 0.08 -0.06 -0.04 -0.04 7.75 7.69 3adfB1 LYS 190 H 0.11 0.09 0.30 -0.55 8.42 8.37 3adfB1 LYS 190 HA -0.01 0.42 1.17 -0.75 4.32 5.15 3adfB1 LYS 190 HB2 -0.00 -0.05 0.10 -0.04 1.87 1.89 3adfB1 LYS 190 HB3 -0.02 0.01 0.05 -0.04 1.79 1.79 3adfB1 LYS 190 HG2 0.00 0.08 -0.24 -0.04 1.46 1.26 3adfB1 LYS 190 HG3 0.01 -0.00 -0.07 -0.04 1.46 1.35 3adfB1 LYS 190 HD2 -0.01 -0.03 -0.06 -0.04 1.69 1.55 3adfB1 LYS 190 HD3 -0.01 0.05 -0.17 -0.04 1.68 1.52 3adfB1 LYS 190 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 3adfB1 LYS 190 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.88 3adfB1 ILE 191 H -0.05 0.56 0.33 -0.55 8.25 8.54 3adfB1 ILE 191 HA -0.16 0.27 0.90 -0.75 4.18 4.44 3adfB1 ILE 191 HB -0.15 -0.07 0.05 -0.04 1.89 1.69 3adfB1 ILE 191 HG12 -0.15 0.03 -0.03 -0.04 1.49 1.30 3adfB1 ILE 191 HG13 0.08 -0.08 -0.52 -0.04 1.21 0.65 3adfB1 ILE 191 HG23 -0.51 0.01 -0.29 -0.04 0.93 0.09 3adfB1 ILE 191 HD13 0.08 0.00 -0.16 -0.04 0.88 0.76 3adfB1 ASP 192 H -0.18 0.64 0.34 -0.55 8.40 8.65 3adfB1 ASP 192 HA -0.11 0.24 1.09 -0.75 4.63 5.10 3adfB1 ASP 192 HB2 -0.09 -0.00 0.18 -0.04 2.71 2.76 3adfB1 ASP 192 HB3 -0.05 0.03 0.07 -0.04 2.70 2.71 3adfB1 HIS 193 H 0.01 0.54 0.42 -0.55 8.41 8.83 3adfB1 HIS 193 HA -0.07 0.27 0.97 -0.75 4.63 5.05 3adfB1 HIS 193 HB2 -0.10 -0.10 0.10 -0.04 3.26 3.13 3adfB1 HIS 193 HB3 -0.09 0.00 -0.17 -0.04 3.20 2.91 3adfB1 HIS 193 HD2 -0.11 -0.05 -0.20 -0.04 6.97 6.57 3adfB1 HIS 193 HE1 -0.13 0.03 -0.21 -0.04 7.75 7.39 3adfB1 ARG 194 H 0.02 0.75 0.40 -0.55 8.46 9.08 3adfB1 ARG 194 HA 0.08 0.11 0.75 -0.75 4.34 4.53 3adfB1 ARG 194 HB2 0.03 -0.00 0.17 -0.04 1.90 2.06 3adfB1 ARG 194 HB3 0.09 0.01 0.01 -0.04 1.80 1.87 3adfB1 ARG 194 HG2 0.06 0.02 0.11 -0.04 1.67 1.82 3adfB1 ARG 194 HG3 0.03 -0.01 -0.20 -0.04 1.67 1.45 3adfB1 ARG 194 HD2 0.06 -0.02 -0.00 -0.04 3.22 3.22 3adfB1 ARG 194 HD3 0.05 -0.00 -0.04 -0.04 3.22 3.18 3adfB1 ILE 195 H 0.12 0.28 0.11 -0.55 8.25 8.21 3adfB1 ILE 195 HA 0.06 0.37 1.04 -0.75 4.18 4.90 3adfB1 ILE 195 HB 0.04 0.01 -0.20 -0.04 1.89 1.71 3adfB1 ILE 195 HG12 0.22 -0.11 -0.20 -0.04 1.49 1.36 3adfB1 ILE 195 HG13 0.11 0.25 0.01 -0.04 1.21 1.53 3adfB1 ILE 195 HG23 0.22 -0.03 -0.12 -0.04 0.93 0.96 3adfB1 ILE 195 HD13 0.13 -0.01 -0.34 -0.04 0.88 0.62 3adfB1 GLU 196 H 0.18 0.63 0.28 -0.55 8.60 9.14 3adfB1 GLU 196 HA 0.18 0.07 0.89 -0.75 4.29 4.67 3adfB1 GLU 196 HB2 0.17 0.06 -0.29 -0.04 2.09 1.99 3adfB1 GLU 196 HB3 0.25 -0.03 -0.07 -0.04 1.99 2.11 3adfB1 GLU 196 HG2 0.12 0.03 -0.59 -0.04 2.34 1.85 3adfB1 GLU 196 HG3 0.12 0.01 -0.00 -0.04 2.34 2.43 3adfB1 ILE 197 H 0.17 0.16 0.16 -0.55 8.25 8.19 3adfB1 ILE 197 HA 0.13 0.13 0.84 -0.75 4.18 4.54 3adfB1 ILE 197 HB 0.15 0.03 0.19 -0.04 1.89 2.23 3adfB1 ILE 197 HG12 0.21 -0.00 -0.02 -0.04 1.49 1.65 3adfB1 ILE 197 HG13 0.21 -0.03 0.01 -0.04 1.21 1.35 3adfB1 ILE 197 HG23 0.13 0.01 -0.13 -0.04 0.93 0.91 3adfB1 ILE 197 HD13 0.22 0.00 -0.09 -0.04 0.88 0.98 3adfB1 LEU 198 H 0.07 0.56 0.36 -0.55 8.37 8.81 3adfB1 LEU 198 HA 0.02 0.12 0.58 -0.75 4.35 4.31 3adfB1 LEU 198 HB2 0.00 -0.01 -0.01 -0.04 1.64 1.58 3adfB1 LEU 198 HB3 -0.03 -0.03 0.02 -0.04 1.64 1.56 3adfB1 LEU 198 HG 0.09 0.07 -0.05 -0.04 1.64 1.72 3adfB1 LEU 198 HD13 -0.09 -0.01 -0.09 -0.04 0.93 0.70 3adfB1 LEU 198 HD23 -0.04 -0.00 -0.11 -0.04 0.89 0.70 3adfB1 LYS 199 H 0.00 0.34 0.20 -0.55 8.42 8.41 3adfB1 LYS 199 HA -0.16 0.15 0.60 -0.75 4.32 4.14 3adfB1 LYS 199 HB2 -0.07 0.08 -0.30 -0.04 1.87 1.54 3adfB1 LYS 199 HB3 -0.07 -0.12 -0.04 -0.04 1.79 1.52 3adfB1 LYS 199 HG2 -0.14 -0.04 -0.07 -0.04 1.46 1.18 3adfB1 LYS 199 HG3 -0.13 0.07 0.08 -0.04 1.46 1.44 3adfB1 LYS 199 HD2 -0.06 -0.02 -0.07 -0.04 1.69 1.50 3adfB1 LYS 199 HD3 -0.07 -0.04 -0.08 -0.04 1.68 1.45 3adfB1 LYS 199 HE2 -0.07 0.06 -0.01 -0.04 2.99 2.93 3adfB1 LYS 199 HE3 -0.06 -0.01 -0.03 -0.04 2.99 2.85 3adfB1 HIS 200 H -0.41 0.32 0.18 -0.55 8.41 7.96 3adfB1 HIS 200 HA -0.24 0.31 0.66 -0.75 4.63 4.61 3adfB1 HIS 200 HB2 -0.75 -0.01 0.20 -0.04 3.26 2.66 3adfB1 HIS 200 HB3 -0.42 0.05 0.11 -0.04 3.20 2.89 3adfB1 HIS 200 HD2 -0.20 -0.02 -0.21 -0.04 6.97 6.50 3adfB1 HIS 200 HE1 -0.22 0.00 -0.04 -0.04 7.75 7.45 3adfB1 ASP 201 H -0.11 0.23 0.24 -0.55 8.40 8.20 3adfB1 ASP 201 HA -0.13 0.19 0.74 -0.75 4.63 4.67 3adfB1 ASP 201 HB2 -0.05 -0.06 0.24 -0.04 2.71 2.79 3adfB1 ASP 201 HB3 -0.07 0.09 0.16 -0.04 2.70 2.84 3adfB1 LYS 202 H -0.04 0.12 0.17 -0.55 8.42 8.12 3adfB1 LYS 202 HA 0.01 0.16 0.16 -0.75 4.32 3.89 3adfB1 LYS 202 HB2 -0.02 0.02 0.14 -0.04 1.87 1.98 3adfB1 LYS 202 HB3 -0.01 -0.07 0.18 -0.04 1.79 1.84 3adfB1 LYS 202 HG2 0.01 0.02 -0.17 -0.04 1.46 1.28 3adfB1 LYS 202 HG3 0.02 0.05 0.02 -0.04 1.46 1.51 3adfB1 LYS 202 HD2 -0.00 0.04 -0.01 -0.04 1.69 1.68 3adfB1 LYS 202 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 3adfB1 LYS 202 HE2 -0.01 0.02 0.02 -0.04 2.99 2.97 3adfB1 LYS 202 HE3 -0.01 -0.04 0.05 -0.04 2.99 2.94 3adfB1 ASP 203 H 0.01 -0.02 -0.02 -0.55 8.40 7.83 3adfB1 ASP 203 HA 0.11 0.35 0.87 -0.75 4.63 5.20 3adfB1 ASP 203 HB2 0.02 -0.12 0.07 -0.04 2.71 2.64 3adfB1 ASP 203 HB3 0.00 0.06 0.19 -0.04 2.70 2.91 3adfB1 TYR 204 H -0.03 0.26 -0.50 -0.55 8.29 7.46 3adfB1 TYR 204 HA -0.14 0.11 0.23 -0.75 4.56 4.01 3adfB1 TYR 204 HB2 -0.09 0.29 -0.24 -0.04 3.06 2.97 3adfB1 TYR 204 HB3 -0.35 -0.05 0.13 -0.04 2.98 2.68 3adfB1 TYR 204 HD2 -0.48 -0.03 -0.17 -0.04 7.15 6.43 3adfB1 TYR 204 HE2 -0.34 0.03 -0.03 -0.04 6.85 6.46 3adfB1 ASN 205 H 0.02 -0.04 -0.34 -0.55 8.53 7.63 3adfB1 ASN 205 HA 0.07 0.09 0.63 -0.75 4.76 4.80 3adfB1 ASN 205 HB2 0.01 -0.06 0.05 -0.04 2.88 2.84 3adfB1 ASN 205 HB3 0.03 0.09 0.12 -0.04 2.79 3.00 3adfB1 ASN 205 HD21 0.01 0.05 -0.01 -0.04 7.03 7.05 3adfB1 ASN 205 HD22 0.01 -0.03 0.01 -0.04 7.74 7.69 3adfB1 LYS 206 H -0.04 -0.05 -0.17 -0.55 8.42 7.61 3adfB1 LYS 206 HA -0.03 0.43 0.95 -0.75 4.32 4.92 3adfB1 LYS 206 HB2 -0.05 -0.22 0.14 -0.04 1.87 1.69 3adfB1 LYS 206 HB3 -0.05 0.04 -0.09 -0.04 1.79 1.64 3adfB1 LYS 206 HG2 -0.02 0.12 -0.01 -0.04 1.46 1.51 3adfB1 LYS 206 HG3 -0.02 -0.05 -0.12 -0.04 1.46 1.23 3adfB1 LYS 206 HD2 -0.04 -0.06 -0.02 -0.04 1.69 1.53 3adfB1 LYS 206 HD3 -0.04 0.00 -0.06 -0.04 1.68 1.54 3adfB1 LYS 206 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 3adfB1 LYS 206 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.89 3adfB1 VAL 207 H -0.06 0.48 0.28 -0.55 8.24 8.39 3adfB1 VAL 207 HA -0.12 0.27 1.14 -0.75 4.13 4.67 3adfB1 VAL 207 HB -0.15 -0.02 0.08 -0.04 2.12 1.99 3adfB1 VAL 207 HG13 -0.10 -0.01 -0.18 -0.04 0.97 0.65 3adfB1 VAL 207 HG23 -0.83 0.01 -0.22 -0.04 0.95 -0.14 3adfB1 LYS 208 H -0.04 0.60 0.33 -0.55 8.42 8.75 3adfB1 LYS 208 HA -0.02 0.31 1.11 -0.75 4.32 4.98 3adfB1 LYS 208 HB2 -0.03 -0.02 0.05 -0.04 1.87 1.82 3adfB1 LYS 208 HB3 -0.02 -0.11 0.14 -0.04 1.79 1.76 3adfB1 LYS 208 HG2 0.01 0.00 -0.15 -0.04 1.46 1.29 3adfB1 LYS 208 HG3 -0.01 0.05 0.01 -0.04 1.46 1.47 3adfB1 LYS 208 HD2 -0.03 -0.00 -0.08 -0.04 1.69 1.53 3adfB1 LYS 208 HD3 -0.02 0.02 -0.06 -0.04 1.68 1.58 3adfB1 LYS 208 HE2 -0.04 -0.04 -0.06 -0.04 2.99 2.81 3adfB1 LYS 208 HE3 -0.04 0.01 -0.06 -0.04 2.99 2.86 3adfB1 LEU 209 H 0.04 0.57 0.39 -0.55 8.37 8.83 3adfB1 LEU 209 HA 0.13 0.13 1.04 -0.75 4.35 4.89 3adfB1 LEU 209 HB2 0.12 -0.03 -0.18 -0.04 1.64 1.51 3adfB1 LEU 209 HB3 0.08 -0.01 0.05 -0.04 1.64 1.73 3adfB1 LEU 209 HG 0.17 0.07 -0.29 -0.04 1.64 1.55 3adfB1 LEU 209 HD13 0.25 -0.00 -0.15 -0.04 0.93 0.98 3adfB1 LEU 209 HD23 0.33 0.01 -0.16 -0.04 0.89 1.04 3adfB1 TYR 210 H 0.21 0.57 0.40 -0.55 8.29 8.92 3adfB1 TYR 210 HA 0.01 0.40 1.25 -0.75 4.56 5.47 3adfB1 TYR 210 HB2 0.02 -0.06 -0.04 -0.04 3.06 2.94 3adfB1 TYR 210 HB3 0.04 0.03 0.14 -0.04 2.98 3.15 3adfB1 TYR 210 HD2 0.02 0.01 -0.08 -0.04 7.15 7.06 3adfB1 TYR 210 HE2 0.02 -0.04 -0.10 -0.04 6.85 6.69 3adfB1 GLU 211 H -0.40 0.48 0.36 -0.55 8.60 8.50 3adfB1 GLU 211 HA -0.26 0.26 0.98 -0.75 4.29 4.52 3adfB1 GLU 211 HB2 -0.04 -0.07 -0.18 -0.04 2.09 1.75 3adfB1 GLU 211 HB3 -0.11 0.03 -0.09 -0.04 1.99 1.77 3adfB1 GLU 211 HG2 -0.05 0.05 -0.04 -0.04 2.34 2.26 3adfB1 GLU 211 HG3 -0.01 -0.10 -0.09 -0.04 2.34 2.10 3adfB1 ASN 212 H -0.20 0.63 0.37 -0.55 8.53 8.78 3adfB1 ASN 212 HA -0.16 0.40 0.97 -0.75 4.76 5.21 3adfB1 ASN 212 HB2 -0.19 -0.06 -0.06 -0.04 2.88 2.53 3adfB1 ASN 212 HB3 -0.05 -0.09 0.15 -0.04 2.79 2.76 3adfB1 ASN 212 HD21 0.07 -0.00 -0.04 -0.04 7.03 7.02 3adfB1 ASN 212 HD22 0.17 -0.06 -0.05 -0.04 7.74 7.76 3adfB1 ALA 213 H -0.05 0.63 0.34 -0.55 8.40 8.77 3adfB1 ALA 213 HA -0.14 0.31 1.18 -0.75 4.34 4.94 3adfB1 ALA 213 HB3 -0.10 0.03 -0.02 -0.04 1.41 1.28 3adfB1 VAL 214 H -0.20 0.59 0.37 -0.55 8.24 8.45 3adfB1 VAL 214 HA -0.14 0.13 1.07 -0.75 4.13 4.44 3adfB1 VAL 214 HB -0.09 -0.07 0.10 -0.04 2.12 2.02 3adfB1 VAL 214 HG13 -0.07 0.01 -0.08 -0.04 0.97 0.79 3adfB1 VAL 214 HG23 -0.04 -0.00 -0.22 -0.04 0.95 0.64 3adfB1 ALA 215 H -0.30 0.87 0.39 -0.55 8.40 8.81 3adfB1 ALA 215 HA -0.24 0.17 0.99 -0.75 4.34 4.52 3adfB1 ALA 215 HB3 -0.85 -0.02 0.11 -0.04 1.41 0.61 3adfB1 ARG 216 H -0.05 0.78 0.33 -0.55 8.46 8.96 3adfB1 ARG 216 HA -0.05 0.24 0.80 -0.75 4.34 4.58 3adfB1 ARG 216 HB2 -0.01 -0.06 0.11 -0.04 1.90 1.90 3adfB1 ARG 216 HB3 -0.01 -0.00 0.10 -0.04 1.80 1.85 3adfB1 ARG 216 HG2 -0.04 0.06 -0.07 -0.04 1.67 1.59 3adfB1 ARG 216 HG3 -0.05 0.03 -0.21 -0.04 1.67 1.40 3adfB1 ARG 216 HD2 -0.01 -0.02 0.00 -0.04 3.22 3.15 3adfB1 ARG 216 HD3 -0.02 0.00 -0.03 -0.04 3.22 3.14