============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 8 0.900 -4.209 11.472 9.872 -99.200 -91.000 HIS 10 0.900 -7.404 9.937 1.880 -99.200 -91.000 HIS 24 0.900 -11.614 -9.046 0.305 -99.200 -91.000 TYR 40 0.840 4.652 7.633 -3.447 -99.200 -91.000 PHE 41 1.000 6.170 0.801 1.390 -99.200 -91.000 PHE 76 1.000 1.682 5.921 -5.549 -99.200 -91.000 PHE 77 1.000 -0.946 -0.161 0.341 -99.200 -91.000 TYR 79 0.840 -5.845 6.977 -7.969 -99.200 -91.000 TYR 88 0.840 -4.701 -7.616 -6.063 -99.200 -91.000 TRP 94 1.040 -13.152 -2.043 1.566 -99.200 -91.000 TRP6 94 1.020 -10.936 -1.245 1.432 -99.200 -91.000 PHE 100 1.000 -9.159 6.238 -2.454 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dbdA8 GLY 1 HA2 -0.00 -0.00 0.19 -0.51 4.01 3.68 2dbdA8 GLY 1 HA3 -0.00 -0.06 0.15 -0.51 4.01 3.58 2dbdA8 SER 2 H -0.01 0.00 0.03 -0.55 8.46 7.94 2dbdA8 SER 2 HA -0.00 0.18 0.68 -0.75 4.49 4.60 2dbdA8 SER 2 HB2 -0.00 -0.10 0.02 -0.04 3.95 3.83 2dbdA8 SER 2 HB3 -0.00 0.01 -0.02 -0.04 3.93 3.87 2dbdA8 SER 3 H -0.01 0.02 0.18 -0.55 8.46 8.11 2dbdA8 SER 3 HA -0.01 0.24 0.92 -0.75 4.49 4.88 2dbdA8 SER 3 HB2 -0.01 0.01 0.04 -0.04 3.95 3.95 2dbdA8 SER 3 HB3 -0.01 -0.04 0.14 -0.04 3.93 3.98 2dbdA8 GLY 4 H -0.01 0.12 0.21 -0.55 8.43 8.20 2dbdA8 GLY 4 HA2 -0.01 0.12 0.29 -0.51 4.01 3.90 2dbdA8 GLY 4 HA3 -0.02 0.11 0.47 -0.51 4.01 4.07 2dbdA8 SER 5 H -0.02 0.08 0.19 -0.55 8.46 8.17 2dbdA8 SER 5 HA -0.01 0.22 0.93 -0.75 4.49 4.88 2dbdA8 SER 5 HB2 -0.01 0.01 0.01 -0.04 3.95 3.93 2dbdA8 SER 5 HB3 -0.01 0.06 0.02 -0.04 3.93 3.96 2dbdA8 SER 6 H -0.02 0.01 0.17 -0.55 8.46 8.06 2dbdA8 SER 6 HA -0.03 0.16 0.86 -0.75 4.49 4.73 2dbdA8 SER 6 HB2 -0.02 0.01 0.10 -0.04 3.95 3.99 2dbdA8 SER 6 HB3 -0.02 0.01 -0.08 -0.04 3.93 3.79 2dbdA8 GLY 7 H -0.06 -0.00 0.09 -0.55 8.43 7.90 2dbdA8 GLY 7 HA2 -0.14 0.25 0.85 -0.51 4.01 4.46 2dbdA8 GLY 7 HA3 -0.30 0.06 0.23 -0.51 4.01 3.49 2dbdA8 HIS 8 H -0.05 0.07 0.08 -0.55 8.41 7.97 2dbdA8 HIS 8 HA 0.09 0.31 0.96 -0.75 4.63 5.24 2dbdA8 HIS 8 HB2 0.07 0.01 0.21 -0.04 3.26 3.51 2dbdA8 HIS 8 HB3 0.10 -0.14 0.17 -0.04 3.20 3.29 2dbdA8 HIS 8 HD2 0.06 0.11 0.03 -0.04 6.97 7.12 2dbdA8 HIS 8 HE1 0.03 0.07 -0.03 -0.04 7.75 7.78 2dbdA8 PRO 9 HA -0.01 0.09 0.35 -0.51 4.44 4.35 2dbdA8 PRO 9 HB2 -0.31 0.06 -0.03 -0.04 2.28 1.95 2dbdA8 PRO 9 HB3 -0.13 0.12 0.07 -0.04 2.02 2.03 2dbdA8 PRO 9 HG2 -0.03 0.12 0.01 -0.04 2.03 2.09 2dbdA8 PRO 9 HG3 -0.03 0.04 -0.02 -0.04 2.03 1.99 2dbdA8 PRO 9 HD2 0.16 0.14 0.12 -0.04 3.68 4.06 2dbdA8 PRO 9 HD3 0.05 0.16 -0.39 -0.04 3.65 3.44 2dbdA8 HIS 10 H 0.21 0.06 -0.41 -0.55 8.41 7.73 2dbdA8 HIS 10 HA 0.11 0.21 0.52 -0.75 4.63 4.72 2dbdA8 HIS 10 HB2 0.11 -0.08 0.01 -0.04 3.26 3.26 2dbdA8 HIS 10 HB3 0.17 0.08 -0.18 -0.04 3.20 3.22 2dbdA8 HIS 10 HD2 0.15 0.05 -0.06 -0.04 6.97 7.07 2dbdA8 HIS 10 HE1 -0.03 0.05 -0.02 -0.04 7.75 7.70 2dbdA8 ILE 11 H 0.24 0.03 -0.10 -0.55 8.25 7.87 2dbdA8 ILE 11 HA 0.17 0.13 0.51 -0.75 4.18 4.23 2dbdA8 ILE 11 HB 0.20 0.02 0.11 -0.04 1.89 2.18 2dbdA8 ILE 11 HG12 0.04 0.10 -0.08 -0.04 1.49 1.51 2dbdA8 ILE 11 HG13 0.09 -0.16 0.04 -0.04 1.21 1.15 2dbdA8 ILE 11 HG23 0.09 0.01 0.01 -0.04 0.93 1.01 2dbdA8 ILE 11 HD13 -0.36 0.03 -0.05 -0.04 0.88 0.46 2dbdA8 GLN 12 H 0.15 0.80 0.03 -0.55 8.47 8.90 2dbdA8 GLN 12 HA 0.10 0.05 0.39 -0.75 4.36 4.14 2dbdA8 GLN 12 HB2 0.08 0.01 0.05 -0.04 2.15 2.24 2dbdA8 GLN 12 HB3 0.06 0.09 -0.06 -0.04 2.02 2.07 2dbdA8 GLN 12 HG2 0.04 0.04 -0.03 -0.04 2.40 2.40 2dbdA8 GLN 12 HG3 0.06 -0.02 0.05 -0.04 2.39 2.45 2dbdA8 GLN 12 HE21 0.05 -0.00 -0.00 -0.04 6.97 6.97 2dbdA8 GLN 12 HE22 0.04 0.04 -0.00 -0.04 7.69 7.72 2dbdA8 LEU 13 H 0.12 0.22 -0.62 -0.55 8.37 7.55 2dbdA8 LEU 13 HA 0.17 0.05 0.37 -0.75 4.35 4.19 2dbdA8 LEU 13 HB2 0.17 0.19 0.09 -0.04 1.64 2.04 2dbdA8 LEU 13 HB3 0.25 -0.04 -0.02 -0.04 1.64 1.79 2dbdA8 LEU 13 HG 0.01 0.12 0.11 -0.04 1.64 1.83 2dbdA8 LEU 13 HD13 -0.07 -0.03 -0.00 -0.04 0.93 0.78 2dbdA8 LEU 13 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.83 2dbdA8 LEU 14 H 0.18 0.28 -0.44 -0.55 8.37 7.85 2dbdA8 LEU 14 HA 0.19 0.12 0.46 -0.75 4.35 4.36 2dbdA8 LEU 14 HB2 0.16 0.11 0.14 -0.04 1.64 2.01 2dbdA8 LEU 14 HB3 0.17 -0.03 -0.03 -0.04 1.64 1.71 2dbdA8 LEU 14 HG 0.26 0.13 0.04 -0.04 1.64 2.02 2dbdA8 LEU 14 HD13 0.29 -0.01 -0.01 -0.04 0.93 1.16 2dbdA8 LEU 14 HD23 0.31 -0.00 -0.08 -0.04 0.89 1.08 2dbdA8 LYS 15 H 0.11 0.50 0.02 -0.55 8.42 8.51 2dbdA8 LYS 15 HA 0.06 0.04 0.35 -0.75 4.32 4.02 2dbdA8 LYS 15 HB2 0.07 0.02 0.06 -0.04 1.87 1.97 2dbdA8 LYS 15 HB3 0.05 -0.00 0.05 -0.04 1.79 1.85 2dbdA8 LYS 15 HG2 0.07 -0.00 0.00 -0.04 1.46 1.48 2dbdA8 LYS 15 HG3 0.09 0.22 0.07 -0.04 1.46 1.80 2dbdA8 LYS 15 HD2 0.09 -0.08 -0.13 -0.04 1.69 1.54 2dbdA8 LYS 15 HD3 0.06 0.01 -0.03 -0.04 1.68 1.68 2dbdA8 LYS 15 HE2 0.07 0.01 -0.03 -0.04 2.99 2.99 2dbdA8 LYS 15 HE3 0.09 -0.03 -0.05 -0.04 2.99 2.96 2dbdA8 SER 16 H 0.10 0.35 -0.47 -0.55 8.46 7.89 2dbdA8 SER 16 HA 0.04 0.11 0.66 -0.75 4.49 4.54 2dbdA8 SER 16 HB2 0.07 -0.01 0.07 -0.04 3.95 4.04 2dbdA8 SER 16 HB3 0.11 0.04 0.10 -0.04 3.93 4.14 2dbdA8 ASN 17 H 0.12 0.42 -0.23 -0.55 8.53 8.29 2dbdA8 ASN 17 HA -0.05 0.08 0.81 -0.75 4.76 4.85 2dbdA8 ASN 17 HB2 0.20 0.26 0.26 -0.04 2.88 3.56 2dbdA8 ASN 17 HB3 -0.34 -0.15 0.20 -0.04 2.79 2.45 2dbdA8 ASN 17 HD21 0.39 0.61 0.29 -0.04 7.03 8.28 2dbdA8 ASN 17 HD22 0.32 -0.04 0.03 -0.04 7.74 8.00 2dbdA8 ARG 18 H -0.01 0.30 -0.69 -0.55 8.46 7.52 2dbdA8 ARG 18 HA -0.02 0.09 0.56 -0.75 4.34 4.21 2dbdA8 ARG 18 HB2 0.02 0.24 0.07 -0.04 1.90 2.19 2dbdA8 ARG 18 HB3 -0.01 -0.01 0.01 -0.04 1.80 1.75 2dbdA8 ARG 18 HG2 -0.01 -0.07 -0.07 -0.04 1.67 1.48 2dbdA8 ARG 18 HG3 0.02 -0.03 0.01 -0.04 1.67 1.64 2dbdA8 ARG 18 HD2 0.01 0.03 -0.03 -0.04 3.22 3.19 2dbdA8 ARG 18 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.14 2dbdA8 GLU 19 H -0.07 0.21 -0.07 -0.55 8.60 8.12 2dbdA8 GLU 19 HA -0.08 0.14 0.52 -0.75 4.29 4.12 2dbdA8 GLU 19 HB2 -0.07 0.05 0.12 -0.04 2.09 2.15 2dbdA8 GLU 19 HB3 -0.09 0.04 -0.05 -0.04 1.99 1.84 2dbdA8 GLU 19 HG2 -0.04 0.00 -0.01 -0.04 2.34 2.25 2dbdA8 GLU 19 HG3 -0.04 0.04 0.02 -0.04 2.34 2.33 2dbdA8 LEU 20 H -0.22 0.10 -0.30 -0.55 8.37 7.40 2dbdA8 LEU 20 HA -0.40 0.14 0.49 -0.75 4.35 3.82 2dbdA8 LEU 20 HB2 -0.36 0.02 0.06 -0.04 1.64 1.33 2dbdA8 LEU 20 HB3 -0.59 0.10 0.06 -0.04 1.64 1.17 2dbdA8 LEU 20 HG -0.93 -0.04 -0.11 -0.04 1.64 0.52 2dbdA8 LEU 20 HD13 -0.63 0.01 0.01 -0.04 0.93 0.28 2dbdA8 LEU 20 HD23 -0.94 0.00 -0.02 -0.04 0.89 -0.10 2dbdA8 LEU 21 H -0.30 0.31 -0.32 -0.55 8.37 7.52 2dbdA8 LEU 21 HA -0.32 0.02 0.48 -0.75 4.35 3.77 2dbdA8 LEU 21 HB2 -0.11 0.11 0.14 -0.04 1.64 1.74 2dbdA8 LEU 21 HB3 -0.08 -0.04 0.00 -0.04 1.64 1.47 2dbdA8 LEU 21 HG -0.51 0.12 0.12 -0.04 1.64 1.33 2dbdA8 LEU 21 HD13 0.06 -0.01 -0.01 -0.04 0.93 0.92 2dbdA8 LEU 21 HD23 -0.31 -0.03 -0.00 -0.04 0.89 0.51 2dbdA8 VAL 22 H -0.13 0.29 -0.34 -0.55 8.24 7.52 2dbdA8 VAL 22 HA -0.04 0.07 0.44 -0.75 4.13 3.85 2dbdA8 VAL 22 HB -0.06 0.06 0.07 -0.04 2.12 2.15 2dbdA8 VAL 22 HG13 -0.02 -0.02 0.07 -0.04 0.97 0.96 2dbdA8 VAL 22 HG23 -0.03 -0.03 0.04 -0.04 0.95 0.89 2dbdA8 THR 23 H -0.15 0.16 -0.44 -0.55 8.28 7.30 2dbdA8 THR 23 HA -0.04 0.09 0.54 -0.75 4.39 4.23 2dbdA8 THR 23 HB -0.24 0.01 0.07 -0.04 4.32 4.13 2dbdA8 THR 23 HG23 -0.03 -0.02 -0.00 -0.04 1.22 1.13 2dbdA8 HIS 24 H -0.13 0.25 -0.29 -0.55 8.41 7.69 2dbdA8 HIS 24 HA -0.09 0.08 0.66 -0.75 4.63 4.53 2dbdA8 HIS 24 HB2 -0.25 0.13 0.18 -0.04 3.26 3.29 2dbdA8 HIS 24 HB3 -0.19 -0.13 -0.08 -0.04 3.20 2.75 2dbdA8 HIS 24 HD2 -0.23 -0.09 -0.08 -0.04 6.97 6.52 2dbdA8 HIS 24 HE1 -0.06 0.00 -0.02 -0.04 7.75 7.63 2dbdA8 ILE 25 H -0.07 0.45 0.07 -0.55 8.25 8.15 2dbdA8 ILE 25 HA -0.24 -0.11 0.46 -0.75 4.18 3.54 2dbdA8 ILE 25 HB -0.04 0.13 0.13 -0.04 1.89 2.06 2dbdA8 ILE 25 HG12 -0.28 -0.06 0.03 -0.04 1.49 1.14 2dbdA8 ILE 25 HG13 -0.16 0.03 0.22 -0.04 1.21 1.26 2dbdA8 ILE 25 HG23 -0.03 -0.05 -0.18 -0.04 0.93 0.63 2dbdA8 ILE 25 HD13 -0.07 -0.02 -0.02 -0.04 0.88 0.73 2dbdA8 ARG 26 H 0.14 0.01 0.25 -0.55 8.46 8.31 2dbdA8 ARG 26 HA 0.05 0.25 0.83 -0.75 4.34 4.72 2dbdA8 ARG 26 HB2 0.09 0.13 0.06 -0.04 1.90 2.15 2dbdA8 ARG 26 HB3 0.10 -0.05 0.01 -0.04 1.80 1.82 2dbdA8 ARG 26 HG2 0.04 -0.01 0.02 -0.04 1.67 1.68 2dbdA8 ARG 26 HG3 0.04 -0.08 0.07 -0.04 1.67 1.67 2dbdA8 ARG 26 HD2 0.03 0.16 -0.15 -0.04 3.22 3.22 2dbdA8 ARG 26 HD3 0.03 0.04 -0.04 -0.04 3.22 3.21 2dbdA8 ASN 27 H 0.32 0.04 0.13 -0.55 8.53 8.46 2dbdA8 ASN 27 HA 0.07 0.14 0.82 -0.75 4.76 5.04 2dbdA8 ASN 27 HB2 0.18 0.04 0.18 -0.04 2.88 3.23 2dbdA8 ASN 27 HB3 0.05 -0.12 0.02 -0.04 2.79 2.70 2dbdA8 ASN 27 HD21 -0.08 -0.04 0.00 -0.04 7.03 6.87 2dbdA8 ASN 27 HD22 -0.07 0.08 -0.01 -0.04 7.74 7.70 2dbdA8 THR 28 H 0.05 0.25 0.17 -0.55 8.28 8.21 2dbdA8 THR 28 HA 0.08 0.21 0.72 -0.75 4.39 4.65 2dbdA8 THR 28 HB 0.03 0.04 -0.11 -0.04 4.32 4.24 2dbdA8 THR 28 HG23 0.05 0.03 -0.24 -0.04 1.22 1.01 2dbdA8 GLN 29 H 0.03 0.15 0.12 -0.55 8.47 8.22 2dbdA8 GLN 29 HA 0.00 0.11 0.36 -0.75 4.36 4.07 2dbdA8 GLN 29 HB2 0.01 0.06 0.13 -0.04 2.15 2.32 2dbdA8 GLN 29 HB3 0.01 0.02 0.01 -0.04 2.02 2.02 2dbdA8 GLN 29 HG2 0.01 0.07 -0.00 -0.04 2.40 2.43 2dbdA8 GLN 29 HG3 0.00 -0.02 -0.01 -0.04 2.39 2.32 2dbdA8 GLN 29 HE21 0.01 0.00 -0.01 -0.04 6.97 6.93 2dbdA8 GLN 29 HE22 0.01 0.04 -0.02 -0.04 7.69 7.67 2dbdA8 CYS 30 H 0.04 0.03 -0.57 -0.55 8.50 7.45 2dbdA8 CYS 30 HA 0.01 0.12 0.42 -0.75 4.58 4.38 2dbdA8 CYS 30 HB2 0.06 0.05 -0.07 -0.04 2.97 2.97 2dbdA8 CYS 30 HB3 0.01 0.07 -0.04 -0.04 2.97 2.97 2dbdA8 LEU 31 H 0.07 0.21 -0.30 -0.55 8.37 7.80 2dbdA8 LEU 31 HA 0.09 0.10 0.49 -0.75 4.35 4.28 2dbdA8 LEU 31 HB2 0.14 0.09 0.16 -0.04 1.64 1.99 2dbdA8 LEU 31 HB3 0.29 -0.01 -0.03 -0.04 1.64 1.84 2dbdA8 LEU 31 HG 0.13 -0.02 -0.03 -0.04 1.64 1.67 2dbdA8 LEU 31 HD13 0.11 0.01 0.00 -0.04 0.93 1.01 2dbdA8 LEU 31 HD23 -0.00 0.00 -0.01 -0.04 0.89 0.84 2dbdA8 VAL 32 H -0.03 0.49 -0.14 -0.55 8.24 8.02 2dbdA8 VAL 32 HA -0.35 0.05 0.42 -0.75 4.13 3.49 2dbdA8 VAL 32 HB -0.06 0.06 0.02 -0.04 2.12 2.11 2dbdA8 VAL 32 HG13 -0.11 -0.01 -0.02 -0.04 0.97 0.79 2dbdA8 VAL 32 HG23 -0.12 -0.00 -0.11 -0.04 0.95 0.69 2dbdA8 ASP 33 H -0.01 0.37 -0.34 -0.55 8.40 7.88 2dbdA8 ASP 33 HA 0.01 0.05 0.41 -0.75 4.63 4.35 2dbdA8 ASP 33 HB2 0.01 0.28 0.22 -0.04 2.71 3.18 2dbdA8 ASP 33 HB3 0.02 0.02 0.06 -0.04 2.70 2.76 2dbdA8 ASN 34 H 0.04 0.39 -0.14 -0.55 8.53 8.28 2dbdA8 ASN 34 HA 0.08 0.06 0.40 -0.75 4.76 4.54 2dbdA8 ASN 34 HB2 0.11 0.06 0.11 -0.04 2.88 3.11 2dbdA8 ASN 34 HB3 0.13 0.01 0.01 -0.04 2.79 2.90 2dbdA8 ASN 34 HD21 0.05 -0.05 0.05 -0.04 7.03 7.04 2dbdA8 ASN 34 HD22 0.03 -0.05 0.02 -0.04 7.74 7.69 2dbdA8 LEU 35 H 0.06 0.43 -0.26 -0.55 8.37 8.05 2dbdA8 LEU 35 HA 0.14 0.07 0.32 -0.75 4.35 4.13 2dbdA8 LEU 35 HB2 -0.23 0.09 0.11 -0.04 1.64 1.57 2dbdA8 LEU 35 HB3 0.11 -0.13 -0.02 -0.04 1.64 1.56 2dbdA8 LEU 35 HG 0.14 0.13 0.07 -0.04 1.64 1.93 2dbdA8 LEU 35 HD13 -0.31 -0.03 -0.09 -0.04 0.93 0.45 2dbdA8 LEU 35 HD23 0.26 -0.01 -0.09 -0.04 0.89 1.00 2dbdA8 LEU 36 H 0.04 0.38 -0.53 -0.55 8.37 7.71 2dbdA8 LEU 36 HA 0.11 -0.01 0.60 -0.75 4.35 4.30 2dbdA8 LEU 36 HB2 0.04 0.17 0.24 -0.04 1.64 2.04 2dbdA8 LEU 36 HB3 0.05 -0.04 0.01 -0.04 1.64 1.61 2dbdA8 LEU 36 HG 0.03 0.01 0.05 -0.04 1.64 1.69 2dbdA8 LEU 36 HD13 0.02 -0.05 -0.13 -0.04 0.93 0.72 2dbdA8 LEU 36 HD23 0.10 -0.01 -0.10 -0.04 0.89 0.84 2dbdA8 LYS 37 H 0.06 0.61 0.07 -0.55 8.42 8.61 2dbdA8 LYS 37 HA 0.04 0.04 0.45 -0.75 4.32 4.09 2dbdA8 LYS 37 HB2 0.05 0.04 0.14 -0.04 1.87 2.06 2dbdA8 LYS 37 HB3 0.07 0.05 0.07 -0.04 1.79 1.93 2dbdA8 LYS 37 HG2 0.04 0.01 0.09 -0.04 1.46 1.56 2dbdA8 LYS 37 HG3 0.03 -0.03 0.05 -0.04 1.46 1.46 2dbdA8 LYS 37 HD2 0.04 -0.02 -0.02 -0.04 1.69 1.65 2dbdA8 LYS 37 HD3 0.05 0.02 -0.06 -0.04 1.68 1.65 2dbdA8 LYS 37 HE2 0.03 -0.01 0.00 -0.04 2.99 2.97 2dbdA8 LYS 37 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.95 2dbdA8 ASN 38 H 0.12 0.44 -0.34 -0.55 8.53 8.21 2dbdA8 ASN 38 HA 0.09 0.09 0.51 -0.75 4.76 4.69 2dbdA8 ASN 38 HB2 0.17 0.05 0.02 -0.04 2.88 3.07 2dbdA8 ASN 38 HB3 0.20 -0.03 0.03 -0.04 2.79 2.95 2dbdA8 ASN 38 HD21 0.17 0.18 0.04 -0.04 7.03 7.38 2dbdA8 ASN 38 HD22 0.19 -0.08 -0.04 -0.04 7.74 7.77 2dbdA8 ASP 39 H 0.06 0.28 -0.77 -0.55 8.40 7.42 2dbdA8 ASP 39 HA -0.01 0.05 0.32 -0.75 4.63 4.24 2dbdA8 ASP 39 HB2 -0.15 0.21 0.16 -0.04 2.71 2.89 2dbdA8 ASP 39 HB3 -0.10 -0.09 0.15 -0.04 2.70 2.61 2dbdA8 TYR 40 H 0.15 0.37 0.20 -0.55 8.29 8.46 2dbdA8 TYR 40 HA -0.07 0.19 0.90 -0.75 4.56 4.83 2dbdA8 TYR 40 HB2 -0.04 0.13 0.11 -0.04 3.06 3.22 2dbdA8 TYR 40 HB3 0.08 -0.11 -0.07 -0.04 2.98 2.84 2dbdA8 TYR 40 HD2 -0.28 -0.08 -0.19 -0.04 7.15 6.56 2dbdA8 TYR 40 HE2 -0.41 0.02 -0.03 -0.04 6.85 6.38 2dbdA8 PHE 41 H 0.32 0.23 0.04 -0.55 8.34 8.38 2dbdA8 PHE 41 HA 0.01 0.13 0.77 -0.75 4.62 4.77 2dbdA8 PHE 41 HB2 0.04 0.01 -0.08 -0.04 3.15 3.07 2dbdA8 PHE 41 HB3 0.01 0.03 -0.08 -0.04 3.06 2.98 2dbdA8 PHE 41 HD2 0.01 -0.04 -0.21 -0.04 7.28 7.00 2dbdA8 PHE 41 HE2 -0.10 0.02 -0.11 -0.04 7.38 7.15 2dbdA8 PHE 41 HZ -0.22 0.06 -0.02 -0.04 7.32 7.10 2dbdA8 SER 42 H -0.09 0.09 0.15 -0.55 8.46 8.06 2dbdA8 SER 42 HA 0.02 0.29 0.68 -0.75 4.49 4.72 2dbdA8 SER 42 HB2 -0.04 -0.20 0.09 -0.04 3.95 3.76 2dbdA8 SER 42 HB3 -0.02 0.00 0.16 -0.04 3.93 4.04 2dbdA8 ALA 43 H 0.01 0.24 0.17 -0.55 8.40 8.28 2dbdA8 ALA 43 HA 0.04 0.15 0.45 -0.75 4.34 4.23 2dbdA8 ALA 43 HB3 0.01 0.05 0.09 -0.04 1.41 1.52 2dbdA8 GLU 44 H 0.00 0.06 -0.10 -0.55 8.60 8.02 2dbdA8 GLU 44 HA 0.01 0.19 0.51 -0.75 4.29 4.24 2dbdA8 GLU 44 HB2 -0.02 -0.03 0.03 -0.04 2.09 2.04 2dbdA8 GLU 44 HB3 -0.01 0.08 0.01 -0.04 1.99 2.04 2dbdA8 GLU 44 HG2 -0.01 0.07 0.01 -0.04 2.34 2.37 2dbdA8 GLU 44 HG3 -0.00 0.04 -0.03 -0.04 2.34 2.31 2dbdA8 ASP 45 H -0.00 -0.01 -0.34 -0.55 8.40 7.50 2dbdA8 ASP 45 HA -0.01 0.18 0.49 -0.75 4.63 4.53 2dbdA8 ASP 45 HB2 -0.08 -0.08 0.15 -0.04 2.71 2.66 2dbdA8 ASP 45 HB3 -0.17 0.07 -0.02 -0.04 2.70 2.54 2dbdA8 ALA 46 H 0.12 0.52 -0.10 -0.55 8.40 8.40 2dbdA8 ALA 46 HA 0.18 0.03 0.37 -0.75 4.34 4.17 2dbdA8 ALA 46 HB3 0.10 0.08 0.01 -0.04 1.41 1.56 2dbdA8 GLU 47 H 0.05 0.21 -0.60 -0.55 8.60 7.71 2dbdA8 GLU 47 HA 0.03 0.04 0.37 -0.75 4.29 3.98 2dbdA8 GLU 47 HB2 0.02 0.08 0.12 -0.04 2.09 2.27 2dbdA8 GLU 47 HB3 0.02 0.01 -0.06 -0.04 1.99 1.91 2dbdA8 GLU 47 HG2 0.02 -0.03 0.03 -0.04 2.34 2.32 2dbdA8 GLU 47 HG3 0.02 0.06 0.06 -0.04 2.34 2.44 2dbdA8 ILE 48 H 0.04 0.29 -0.45 -0.55 8.25 7.58 2dbdA8 ILE 48 HA 0.02 0.08 0.43 -0.75 4.18 3.96 2dbdA8 ILE 48 HB 0.03 0.11 0.06 -0.04 1.89 2.05 2dbdA8 ILE 48 HG12 0.01 -0.04 0.02 -0.04 1.49 1.43 2dbdA8 ILE 48 HG13 0.02 0.19 0.14 -0.04 1.21 1.51 2dbdA8 ILE 48 HG23 0.01 -0.01 -0.03 -0.04 0.93 0.86 2dbdA8 ILE 48 HD13 -0.00 -0.03 0.01 -0.04 0.88 0.82 2dbdA8 VAL 49 H 0.06 0.24 -0.32 -0.55 8.24 7.66 2dbdA8 VAL 49 HA 0.04 0.08 0.46 -0.75 4.13 3.95 2dbdA8 VAL 49 HB 0.04 0.08 0.12 -0.04 2.12 2.32 2dbdA8 VAL 49 HG13 0.02 -0.01 -0.05 -0.04 0.97 0.89 2dbdA8 VAL 49 HG23 0.12 0.01 -0.06 -0.04 0.95 0.98 2dbdA8 CYS 50 H 0.03 0.47 -0.03 -0.55 8.50 8.43 2dbdA8 CYS 50 HA 0.02 0.02 0.41 -0.75 4.58 4.27 2dbdA8 CYS 50 HB2 0.02 0.06 0.06 -0.04 2.97 3.08 2dbdA8 CYS 50 HB3 0.01 0.00 0.02 -0.04 2.97 2.97 2dbdA8 ALA 51 H 0.02 0.24 -0.49 -0.55 8.40 7.62 2dbdA8 ALA 51 HA 0.01 -0.01 0.31 -0.75 4.34 3.90 2dbdA8 ALA 51 HB3 0.01 -0.02 0.07 -0.04 1.41 1.43 2dbdA8 CYS 52 H 0.02 0.21 -0.79 -0.55 8.50 7.39 2dbdA8 CYS 52 HA 0.01 -0.03 0.34 -0.75 4.58 4.15 2dbdA8 CYS 52 HB2 0.02 0.12 0.08 -0.04 2.97 3.15 2dbdA8 CYS 52 HB3 0.01 -0.19 -0.01 -0.04 2.97 2.75 2dbdA8 PRO 53 HA 0.01 0.16 0.53 -0.51 4.44 4.62 2dbdA8 PRO 53 HB2 0.01 -0.02 0.02 -0.04 2.28 2.24 2dbdA8 PRO 53 HB3 0.01 0.06 0.13 -0.04 2.02 2.17 2dbdA8 PRO 53 HG2 0.01 -0.07 0.10 -0.04 2.03 2.02 2dbdA8 PRO 53 HG3 0.01 0.04 0.09 -0.04 2.03 2.13 2dbdA8 PRO 53 HD2 0.01 -0.02 0.23 -0.04 3.68 3.86 2dbdA8 PRO 53 HD3 0.01 0.21 0.22 -0.04 3.65 4.04 2dbdA8 THR 54 H 0.01 0.07 -0.01 -0.55 8.28 7.79 2dbdA8 THR 54 HA 0.01 0.29 0.90 -0.75 4.39 4.84 2dbdA8 THR 54 HB 0.01 -0.06 0.18 -0.04 4.32 4.41 2dbdA8 THR 54 HG23 0.00 0.06 -0.12 -0.04 1.22 1.13 2dbdA8 GLN 55 H 0.01 0.19 0.18 -0.55 8.47 8.31 2dbdA8 GLN 55 HA 0.02 0.12 0.61 -0.75 4.36 4.35 2dbdA8 GLN 55 HB2 0.01 0.00 0.21 -0.04 2.15 2.33 2dbdA8 GLN 55 HB3 0.01 0.11 0.11 -0.04 2.02 2.22 2dbdA8 GLN 55 HG2 0.02 0.09 0.13 -0.04 2.40 2.61 2dbdA8 GLN 55 HG3 0.03 -0.07 0.10 -0.04 2.39 2.40 2dbdA8 GLN 55 HE21 0.01 0.01 0.02 -0.04 6.97 6.97 2dbdA8 GLN 55 HE22 0.01 0.01 0.06 -0.04 7.69 7.73 2dbdA8 PRO 56 HA -0.00 0.17 0.37 -0.51 4.44 4.48 2dbdA8 PRO 56 HB2 -0.00 0.01 -0.05 -0.04 2.28 2.21 2dbdA8 PRO 56 HB3 -0.01 0.08 0.08 -0.04 2.02 2.14 2dbdA8 PRO 56 HG2 -0.00 0.06 0.07 -0.04 2.03 2.12 2dbdA8 PRO 56 HG3 -0.00 0.15 0.10 -0.04 2.03 2.24 2dbdA8 PRO 56 HD2 0.01 -0.03 0.16 -0.04 3.68 3.77 2dbdA8 PRO 56 HD3 0.01 0.17 0.25 -0.04 3.65 4.03 2dbdA8 ASP 57 H 0.01 0.06 -0.83 -0.55 8.40 7.09 2dbdA8 ASP 57 HA 0.01 0.11 0.54 -0.75 4.63 4.54 2dbdA8 ASP 57 HB2 0.01 -0.09 0.00 -0.04 2.71 2.59 2dbdA8 ASP 57 HB3 0.01 0.10 -0.05 -0.04 2.70 2.72 2dbdA8 LYS 58 H 0.02 0.31 -0.07 -0.55 8.42 8.12 2dbdA8 LYS 58 HA 0.02 0.14 0.50 -0.75 4.32 4.23 2dbdA8 LYS 58 HB2 0.02 0.09 0.26 -0.04 1.87 2.20 2dbdA8 LYS 58 HB3 0.02 -0.15 0.00 -0.04 1.79 1.62 2dbdA8 LYS 58 HG2 0.02 0.28 0.08 -0.04 1.46 1.80 2dbdA8 LYS 58 HG3 0.02 0.19 0.16 -0.04 1.46 1.79 2dbdA8 LYS 58 HD2 0.02 0.11 -0.11 -0.04 1.69 1.66 2dbdA8 LYS 58 HD3 0.02 -0.13 0.05 -0.04 1.68 1.58 2dbdA8 LYS 58 HE2 0.02 -0.23 -0.03 -0.04 2.99 2.70 2dbdA8 LYS 58 HE3 0.02 0.13 -0.03 -0.04 2.99 3.06 2dbdA8 VAL 59 H 0.02 0.53 -0.08 -0.55 8.24 8.17 2dbdA8 VAL 59 HA 0.06 0.00 0.36 -0.75 4.13 3.80 2dbdA8 VAL 59 HB 0.01 0.06 0.02 -0.04 2.12 2.17 2dbdA8 VAL 59 HG13 0.04 -0.04 -0.22 -0.04 0.97 0.71 2dbdA8 VAL 59 HG23 0.03 0.10 -0.09 -0.04 0.95 0.95 2dbdA8 ARG 60 H 0.02 0.34 -0.34 -0.55 8.46 7.93 2dbdA8 ARG 60 HA 0.03 0.03 0.42 -0.75 4.34 4.06 2dbdA8 ARG 60 HB2 0.01 0.33 0.23 -0.04 1.90 2.43 2dbdA8 ARG 60 HB3 0.01 0.01 -0.04 -0.04 1.80 1.74 2dbdA8 ARG 60 HG2 0.01 -0.05 0.04 -0.04 1.67 1.63 2dbdA8 ARG 60 HG3 0.00 0.02 0.03 -0.04 1.67 1.68 2dbdA8 ARG 60 HD2 -0.00 0.04 -0.01 -0.04 3.22 3.21 2dbdA8 ARG 60 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.16 2dbdA8 LYS 61 H 0.03 0.43 -0.41 -0.55 8.42 7.90 2dbdA8 LYS 61 HA 0.02 0.03 0.43 -0.75 4.32 4.05 2dbdA8 LYS 61 HB2 0.02 0.14 0.12 -0.04 1.87 2.11 2dbdA8 LYS 61 HB3 0.03 0.09 0.19 -0.04 1.79 2.06 2dbdA8 LYS 61 HG2 0.03 0.14 -0.46 -0.04 1.46 1.14 2dbdA8 LYS 61 HG3 0.06 -0.09 -0.30 -0.04 1.46 1.09 2dbdA8 LYS 61 HD2 0.02 -0.05 -0.09 -0.04 1.69 1.54 2dbdA8 LYS 61 HD3 0.02 -0.07 0.07 -0.04 1.68 1.65 2dbdA8 LYS 61 HE2 0.02 0.09 -0.03 -0.04 2.99 3.02 2dbdA8 LYS 61 HE3 0.01 -0.00 -0.05 -0.04 2.99 2.92 2dbdA8 ILE 62 H 0.03 0.52 -0.16 -0.55 8.25 8.09 2dbdA8 ILE 62 HA 0.13 0.02 0.41 -0.75 4.18 3.98 2dbdA8 ILE 62 HB -0.02 0.13 0.09 -0.04 1.89 2.04 2dbdA8 ILE 62 HG12 -0.08 -0.09 -0.02 -0.04 1.49 1.27 2dbdA8 ILE 62 HG13 0.02 0.21 0.12 -0.04 1.21 1.52 2dbdA8 ILE 62 HG23 -0.42 -0.03 -0.10 -0.04 0.93 0.34 2dbdA8 ILE 62 HD13 0.03 -0.02 -0.11 -0.04 0.88 0.73 2dbdA8 LEU 63 H 0.03 0.49 -0.21 -0.55 8.37 8.13 2dbdA8 LEU 63 HA 0.03 0.00 0.36 -0.75 4.35 3.99 2dbdA8 LEU 63 HB2 0.05 0.14 0.08 -0.04 1.64 1.87 2dbdA8 LEU 63 HB3 0.10 -0.05 -0.03 -0.04 1.64 1.62 2dbdA8 LEU 63 HG 0.13 0.19 0.09 -0.04 1.64 2.01 2dbdA8 LEU 63 HD13 0.05 -0.02 -0.07 -0.04 0.93 0.84 2dbdA8 LEU 63 HD23 0.30 -0.02 -0.03 -0.04 0.89 1.10 2dbdA8 ASP 64 H 0.02 0.44 -0.35 -0.55 8.40 7.96 2dbdA8 ASP 64 HA 0.02 0.03 0.42 -0.75 4.63 4.35 2dbdA8 ASP 64 HB2 0.02 0.21 0.15 -0.04 2.71 3.04 2dbdA8 ASP 64 HB3 0.01 0.05 -0.01 -0.04 2.70 2.71 2dbdA8 LEU 65 H 0.01 0.37 -0.35 -0.55 8.37 7.85 2dbdA8 LEU 65 HA -0.08 0.07 0.51 -0.75 4.35 4.10 2dbdA8 LEU 65 HB2 0.04 0.10 0.18 -0.04 1.64 1.92 2dbdA8 LEU 65 HB3 -0.32 -0.10 -0.00 -0.04 1.64 1.18 2dbdA8 LEU 65 HG 0.01 0.25 0.06 -0.04 1.64 1.92 2dbdA8 LEU 65 HD13 0.14 -0.06 -0.12 -0.04 0.93 0.85 2dbdA8 LEU 65 HD23 -0.07 -0.03 0.01 -0.04 0.89 0.76 2dbdA8 VAL 66 H -0.03 0.73 -0.01 -0.55 8.24 8.37 2dbdA8 VAL 66 HA -0.06 0.01 0.38 -0.75 4.13 3.71 2dbdA8 VAL 66 HB -0.01 0.08 0.04 -0.04 2.12 2.18 2dbdA8 VAL 66 HG13 0.12 -0.03 -0.23 -0.04 0.97 0.79 2dbdA8 VAL 66 HG23 -0.24 -0.01 -0.04 -0.04 0.95 0.62 2dbdA8 GLN 67 H 0.01 0.48 -0.31 -0.55 8.47 8.09 2dbdA8 GLN 67 HA 0.03 -0.03 0.41 -0.75 4.36 4.03 2dbdA8 GLN 67 HB2 0.02 0.12 0.09 -0.04 2.15 2.35 2dbdA8 GLN 67 HB3 0.04 -0.06 0.01 -0.04 2.02 1.97 2dbdA8 GLN 67 HG2 0.08 -0.11 0.05 -0.04 2.40 2.38 2dbdA8 GLN 67 HG3 0.08 0.06 0.10 -0.04 2.39 2.59 2dbdA8 GLN 67 HE21 0.10 -0.10 -0.09 -0.04 6.97 6.84 2dbdA8 GLN 67 HE22 0.07 0.02 -0.24 -0.04 7.69 7.50 2dbdA8 SER 68 H -0.03 0.27 -0.49 -0.55 8.46 7.66 2dbdA8 SER 68 HA -0.02 0.04 0.46 -0.75 4.49 4.22 2dbdA8 SER 68 HB2 -0.06 0.14 0.20 -0.04 3.95 4.19 2dbdA8 SER 68 HB3 -0.05 -0.06 0.00 -0.04 3.93 3.79 2dbdA8 LYS 69 H -0.06 0.30 -0.25 -0.55 8.42 7.85 2dbdA8 LYS 69 HA -0.06 0.04 0.45 -0.75 4.32 4.00 2dbdA8 LYS 69 HB2 -0.04 0.08 0.16 -0.04 1.87 2.04 2dbdA8 LYS 69 HB3 -0.04 -0.07 0.02 -0.04 1.79 1.66 2dbdA8 LYS 69 HG2 -0.15 -0.04 0.04 -0.04 1.46 1.27 2dbdA8 LYS 69 HG3 -0.17 0.26 0.11 -0.04 1.46 1.62 2dbdA8 LYS 69 HD2 -0.13 -0.07 -0.02 -0.04 1.69 1.44 2dbdA8 LYS 69 HD3 -0.15 0.07 -0.02 -0.04 1.68 1.55 2dbdA8 LYS 69 HE2 -0.55 0.07 -0.17 -0.04 2.99 2.29 2dbdA8 LYS 69 HE3 -1.17 -0.07 -0.21 -0.04 2.99 1.50 2dbdA8 GLY 70 H -0.03 0.46 -0.09 -0.55 8.43 8.22 2dbdA8 GLY 70 HA2 -0.10 0.14 0.24 -0.51 4.01 3.78 2dbdA8 GLY 70 HA3 -0.05 0.15 0.91 -0.51 4.01 4.50 2dbdA8 GLU 71 H -0.11 0.26 0.20 -0.55 8.60 8.41 2dbdA8 GLU 71 HA -0.00 0.08 0.61 -0.75 4.29 4.22 2dbdA8 GLU 71 HB2 -0.09 0.07 0.18 -0.04 2.09 2.21 2dbdA8 GLU 71 HB3 -0.03 0.10 -0.01 -0.04 1.99 2.01 2dbdA8 GLU 71 HG2 0.04 -0.06 0.09 -0.04 2.34 2.36 2dbdA8 GLU 71 HG3 0.06 -0.04 0.08 -0.04 2.34 2.40 2dbdA8 GLU 72 H 0.00 0.15 -0.07 -0.55 8.60 8.13 2dbdA8 GLU 72 HA 0.05 0.11 0.37 -0.75 4.29 4.06 2dbdA8 GLU 72 HB2 0.02 -0.01 0.10 -0.04 2.09 2.16 2dbdA8 GLU 72 HB3 0.06 0.09 -0.09 -0.04 1.99 2.01 2dbdA8 GLU 72 HG2 0.06 0.06 0.01 -0.04 2.34 2.44 2dbdA8 GLU 72 HG3 0.06 -0.01 0.09 -0.04 2.34 2.43 2dbdA8 VAL 73 H 0.08 0.10 -0.59 -0.55 8.24 7.28 2dbdA8 VAL 73 HA 0.19 0.20 0.77 -0.75 4.13 4.53 2dbdA8 VAL 73 HB 0.08 0.15 0.01 -0.04 2.12 2.32 2dbdA8 VAL 73 HG13 0.17 0.00 -0.06 -0.04 0.97 1.05 2dbdA8 VAL 73 HG23 0.13 0.01 -0.11 -0.04 0.95 0.94 2dbdA8 SER 74 H 0.10 0.23 -0.10 -0.55 8.46 8.14 2dbdA8 SER 74 HA 0.25 0.06 0.34 -0.75 4.49 4.39 2dbdA8 SER 74 HB2 0.11 0.27 0.10 -0.04 3.95 4.38 2dbdA8 SER 74 HB3 0.14 -0.07 0.04 -0.04 3.93 3.99 2dbdA8 GLU 75 H 0.11 0.47 -0.33 -0.55 8.60 8.30 2dbdA8 GLU 75 HA 0.32 0.08 0.48 -0.75 4.29 4.41 2dbdA8 GLU 75 HB2 -0.26 -0.01 0.06 -0.04 2.09 1.83 2dbdA8 GLU 75 HB3 0.07 0.09 0.02 -0.04 1.99 2.13 2dbdA8 GLU 75 HG2 0.26 0.01 -0.20 -0.04 2.34 2.36 2dbdA8 GLU 75 HG3 0.19 -0.03 -0.01 -0.04 2.34 2.45 2dbdA8 PHE 76 H 0.24 0.20 -0.28 -0.55 8.34 7.95 2dbdA8 PHE 76 HA 0.01 0.08 0.43 -0.75 4.62 4.38 2dbdA8 PHE 76 HB2 -0.15 0.10 0.13 -0.04 3.15 3.18 2dbdA8 PHE 76 HB3 -0.30 0.06 0.11 -0.04 3.06 2.90 2dbdA8 PHE 76 HD2 -0.18 0.01 -0.17 -0.04 7.28 6.89 2dbdA8 PHE 76 HE2 -0.06 -0.02 -0.10 -0.04 7.38 7.16 2dbdA8 PHE 76 HZ -0.02 0.02 -0.07 -0.04 7.32 7.20 2dbdA8 PHE 77 H 0.34 0.53 -0.28 -0.55 8.34 8.37 2dbdA8 PHE 77 HA 0.07 0.05 0.45 -0.75 4.62 4.44 2dbdA8 PHE 77 HB2 0.16 0.04 0.03 -0.04 3.15 3.34 2dbdA8 PHE 77 HB3 0.13 0.07 0.03 -0.04 3.06 3.25 2dbdA8 PHE 77 HD2 0.08 0.02 -0.05 -0.04 7.28 7.30 2dbdA8 PHE 77 HE2 0.02 -0.02 -0.07 -0.04 7.38 7.27 2dbdA8 PHE 77 HZ 0.01 0.00 -0.06 -0.04 7.32 7.23 2dbdA8 LEU 78 H 0.13 0.30 -0.40 -0.55 8.37 7.86 2dbdA8 LEU 78 HA -0.27 0.05 0.49 -0.75 4.35 3.88 2dbdA8 LEU 78 HB2 0.18 0.11 0.16 -0.04 1.64 2.04 2dbdA8 LEU 78 HB3 -0.45 -0.04 -0.02 -0.04 1.64 1.08 2dbdA8 LEU 78 HG 0.20 0.01 0.02 -0.04 1.64 1.83 2dbdA8 LEU 78 HD13 0.44 0.01 -0.00 -0.04 0.93 1.34 2dbdA8 LEU 78 HD23 0.14 -0.02 -0.03 -0.04 0.89 0.94 2dbdA8 TYR 79 H -0.07 0.40 -0.27 -0.55 8.29 7.80 2dbdA8 TYR 79 HA -0.47 0.07 0.40 -0.75 4.56 3.80 2dbdA8 TYR 79 HB2 -0.15 0.20 0.14 -0.04 3.06 3.20 2dbdA8 TYR 79 HB3 -0.37 0.05 0.01 -0.04 2.98 2.64 2dbdA8 TYR 79 HD2 -0.03 -0.03 -0.07 -0.04 7.15 6.97 2dbdA8 TYR 79 HE2 0.01 0.03 -0.02 -0.04 6.85 6.83 2dbdA8 LEU 80 H -0.21 0.34 -0.40 -0.55 8.37 7.56 2dbdA8 LEU 80 HA -0.11 0.03 0.39 -0.75 4.35 3.91 2dbdA8 LEU 80 HB2 -0.17 0.18 0.07 -0.04 1.64 1.67 2dbdA8 LEU 80 HB3 -0.07 -0.07 0.00 -0.04 1.64 1.47 2dbdA8 LEU 80 HG -0.46 0.12 0.07 -0.04 1.64 1.33 2dbdA8 LEU 80 HD13 0.13 -0.00 -0.00 -0.04 0.93 1.01 2dbdA8 LEU 80 HD23 -0.08 -0.02 -0.00 -0.04 0.89 0.74 2dbdA8 LEU 81 H -0.27 0.30 -0.44 -0.55 8.37 7.41 2dbdA8 LEU 81 HA -0.12 -0.00 0.28 -0.75 4.35 3.75 2dbdA8 LEU 81 HB2 -0.21 0.20 0.03 -0.04 1.64 1.61 2dbdA8 LEU 81 HB3 -0.10 -0.08 0.00 -0.04 1.64 1.43 2dbdA8 LEU 81 HG -0.43 0.15 0.11 -0.04 1.64 1.43 2dbdA8 LEU 81 HD13 -0.13 0.00 0.01 -0.04 0.93 0.77 2dbdA8 LEU 81 HD23 -0.29 -0.03 -0.02 -0.04 0.89 0.51 2dbdA8 GLN 82 H -0.25 0.29 -0.55 -0.55 8.47 7.41 2dbdA8 GLN 82 HA -0.14 0.05 0.44 -0.75 4.36 3.95 2dbdA8 GLN 82 HB2 -0.46 0.08 0.15 -0.04 2.15 1.89 2dbdA8 GLN 82 HB3 -0.26 -0.00 0.07 -0.04 2.02 1.79 2dbdA8 GLN 82 HG2 -0.19 -0.06 0.03 -0.04 2.40 2.14 2dbdA8 GLN 82 HG3 -0.34 0.05 0.01 -0.04 2.39 2.07 2dbdA8 GLN 82 HE21 -0.35 0.02 -0.01 -0.04 6.97 6.59 2dbdA8 GLN 82 HE22 -0.11 -0.03 -0.04 -0.04 7.69 7.48 2dbdA8 GLN 83 H -0.07 0.37 0.05 -0.55 8.47 8.27 2dbdA8 GLN 83 HA -0.01 0.08 0.45 -0.75 4.36 4.12 2dbdA8 GLN 83 HB2 -0.00 0.01 0.13 -0.04 2.15 2.25 2dbdA8 GLN 83 HB3 0.01 -0.01 0.04 -0.04 2.02 2.02 2dbdA8 GLN 83 HG2 0.06 -0.00 0.03 -0.04 2.40 2.45 2dbdA8 GLN 83 HG3 0.07 0.02 0.09 -0.04 2.39 2.52 2dbdA8 GLN 83 HE21 0.08 0.11 -0.09 -0.04 6.97 7.04 2dbdA8 GLN 83 HE22 -0.07 -0.03 -0.08 -0.04 7.69 7.47 2dbdA8 LEU 84 H -0.01 0.70 -0.06 -0.55 8.37 8.45 2dbdA8 LEU 84 HA 0.02 -0.00 0.43 -0.75 4.35 4.04 2dbdA8 LEU 84 HB2 0.11 0.13 -0.02 -0.04 1.64 1.82 2dbdA8 LEU 84 HB3 0.21 -0.12 0.04 -0.04 1.64 1.73 2dbdA8 LEU 84 HG 0.00 0.05 0.09 -0.04 1.64 1.74 2dbdA8 LEU 84 HD13 0.05 -0.04 -0.15 -0.04 0.93 0.75 2dbdA8 LEU 84 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 2dbdA8 ALA 85 H 0.03 0.23 -0.97 -0.55 8.40 7.14 2dbdA8 ALA 85 HA 0.16 -0.11 0.31 -0.75 4.34 3.94 2dbdA8 ALA 85 HB3 0.00 0.11 0.13 -0.04 1.41 1.61 2dbdA8 ASP 86 H 0.02 0.28 -0.56 -0.55 8.40 7.59 2dbdA8 ASP 86 HA 0.00 0.05 0.38 -0.75 4.63 4.30 2dbdA8 ASP 86 HB2 -0.01 0.07 0.16 -0.04 2.71 2.89 2dbdA8 ASP 86 HB3 -0.02 -0.04 -0.01 -0.04 2.70 2.59 2dbdA8 ALA 87 H -0.05 0.11 -0.02 -0.55 8.40 7.90 2dbdA8 ALA 87 HA -0.09 0.01 0.43 -0.75 4.34 3.94 2dbdA8 ALA 87 HB3 -0.25 -0.04 0.10 -0.04 1.41 1.18 2dbdA8 TYR 88 H -0.02 0.26 -0.27 -0.55 8.29 7.70 2dbdA8 TYR 88 HA -0.03 -0.03 0.47 -0.75 4.56 4.22 2dbdA8 TYR 88 HB2 -0.04 0.20 0.06 -0.04 3.06 3.24 2dbdA8 TYR 88 HB3 -0.05 -0.32 0.15 -0.04 2.98 2.72 2dbdA8 TYR 88 HD2 -0.03 0.11 -0.11 -0.04 7.15 7.07 2dbdA8 TYR 88 HE2 -0.02 -0.19 0.04 -0.04 6.85 6.64 2dbdA8 VAL 89 H 0.12 -0.16 0.22 -0.55 8.24 7.87 2dbdA8 VAL 89 HA 0.01 0.35 0.89 -0.75 4.13 4.63 2dbdA8 VAL 89 HB -0.00 -0.11 0.11 -0.04 2.12 2.08 2dbdA8 VAL 89 HG13 -0.01 -0.00 -0.01 -0.04 0.97 0.90 2dbdA8 VAL 89 HG23 0.00 0.08 -0.18 -0.04 0.95 0.82 2dbdA8 ASP 90 H -0.05 0.02 0.22 -0.55 8.40 8.03 2dbdA8 ASP 90 HA -0.21 0.12 0.48 -0.75 4.63 4.26 2dbdA8 ASP 90 HB2 -0.37 -0.00 0.15 -0.04 2.71 2.45 2dbdA8 ASP 90 HB3 -1.08 -0.00 0.08 -0.04 2.70 1.66 2dbdA8 LEU 91 H -0.11 -0.02 -0.18 -0.55 8.37 7.51 2dbdA8 LEU 91 HA -0.03 -0.03 0.57 -0.75 4.35 4.11 2dbdA8 LEU 91 HB2 -0.09 0.03 0.10 -0.04 1.64 1.65 2dbdA8 LEU 91 HB3 -0.04 0.07 -0.02 -0.04 1.64 1.61 2dbdA8 LEU 91 HG -0.25 -0.06 -0.09 -0.04 1.64 1.19 2dbdA8 LEU 91 HD13 -0.68 0.01 -0.05 -0.04 0.93 0.16 2dbdA8 LEU 91 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 2dbdA8 ARG 92 H 0.08 -0.05 0.16 -0.55 8.46 8.10 2dbdA8 ARG 92 HA 0.02 0.08 0.40 -0.75 4.34 4.08 2dbdA8 ARG 92 HB2 -0.00 0.17 -0.61 -0.04 1.90 1.41 2dbdA8 ARG 92 HB3 0.01 -0.03 -0.03 -0.04 1.80 1.70 2dbdA8 ARG 92 HG2 -0.00 -0.13 0.04 -0.04 1.67 1.53 2dbdA8 ARG 92 HG3 0.00 0.19 0.14 -0.04 1.67 1.96 2dbdA8 ARG 92 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.14 2dbdA8 ARG 92 HD3 -0.00 0.13 -0.03 -0.04 3.22 3.27 2dbdA8 PRO 93 HA 0.04 0.12 0.42 -0.51 4.44 4.51 2dbdA8 PRO 93 HB2 0.09 0.03 -0.00 -0.04 2.28 2.36 2dbdA8 PRO 93 HB3 0.04 0.07 0.12 -0.04 2.02 2.21 2dbdA8 PRO 93 HG2 0.10 -0.01 0.14 -0.04 2.03 2.23 2dbdA8 PRO 93 HG3 0.03 0.10 0.11 -0.04 2.03 2.22 2dbdA8 PRO 93 HD2 0.01 0.23 0.21 -0.04 3.68 4.10 2dbdA8 PRO 93 HD3 0.01 0.22 0.10 -0.04 3.65 3.95 2dbdA8 TRP 94 H 0.26 0.08 -0.17 -0.55 7.97 7.59 2dbdA8 TRP 94 HA 0.02 0.13 0.45 -0.75 4.62 4.46 2dbdA8 TRP 94 HB2 0.08 0.06 0.09 -0.04 3.23 3.42 2dbdA8 TRP 94 HB3 0.01 -0.05 0.04 -0.04 3.23 3.20 2dbdA8 TRP 94 HD1 0.01 0.02 0.05 -0.04 7.22 7.25 2dbdA8 TRP 94 HE1 0.00 0.02 0.01 -0.04 10.20 10.19 2dbdA8 TRP 94 HE3 -0.04 -0.03 -0.10 -0.04 7.59 7.37 2dbdA8 TRP 94 HZ2 0.01 0.09 0.02 -0.04 7.44 7.52 2dbdA8 TRP 94 HZ3 -0.10 0.01 -0.07 -0.04 7.13 6.94 2dbdA8 TRP 94 HH2 0.00 0.01 -0.10 -0.04 7.19 7.07 2dbdA8 LEU 95 H 0.09 0.10 -0.24 -0.55 8.37 7.78 2dbdA8 LEU 95 HA -0.40 0.06 0.35 -0.75 4.35 3.60 2dbdA8 LEU 95 HB2 -0.06 0.15 0.09 -0.04 1.64 1.77 2dbdA8 LEU 95 HB3 -0.14 0.02 -0.01 -0.04 1.64 1.47 2dbdA8 LEU 95 HG 0.07 -0.18 -0.05 -0.04 1.64 1.45 2dbdA8 LEU 95 HD13 -0.05 0.05 -0.11 -0.04 0.93 0.79 2dbdA8 LEU 95 HD23 -0.21 0.00 -0.12 -0.04 0.89 0.52 2dbdA8 LEU 96 H -0.04 0.38 -0.12 -0.55 8.37 8.04 2dbdA8 LEU 96 HA -0.06 0.03 0.36 -0.75 4.35 3.92 2dbdA8 LEU 96 HB2 -0.01 0.03 0.10 -0.04 1.64 1.73 2dbdA8 LEU 96 HB3 -0.02 0.02 -0.02 -0.04 1.64 1.58 2dbdA8 LEU 96 HG -0.03 -0.03 0.02 -0.04 1.64 1.56 2dbdA8 LEU 96 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.85 2dbdA8 LEU 96 HD23 -0.02 -0.00 0.01 -0.04 0.89 0.83 2dbdA8 GLU 97 H -0.06 0.20 -0.58 -0.55 8.60 7.62 2dbdA8 GLU 97 HA -0.03 0.05 0.44 -0.75 4.29 3.99 2dbdA8 GLU 97 HB2 0.02 0.11 0.27 -0.04 2.09 2.45 2dbdA8 GLU 97 HB3 -0.01 -0.03 0.04 -0.04 1.99 1.94 2dbdA8 GLU 97 HG2 0.02 -0.02 0.03 -0.04 2.34 2.33 2dbdA8 GLU 97 HG3 0.04 0.03 0.04 -0.04 2.34 2.40 2dbdA8 ILE 98 H -0.29 0.50 0.08 -0.55 8.25 7.98 2dbdA8 ILE 98 HA -0.14 0.00 0.38 -0.75 4.18 3.67 2dbdA8 ILE 98 HB -0.28 -0.03 -0.02 -0.04 1.89 1.52 2dbdA8 ILE 98 HG12 -1.03 0.11 0.02 -0.04 1.49 0.54 2dbdA8 ILE 98 HG13 -0.36 0.13 0.02 -0.04 1.21 0.96 2dbdA8 ILE 98 HG23 -0.40 -0.02 0.04 -0.04 0.93 0.51 2dbdA8 ILE 98 HD13 -0.45 -0.04 -0.17 -0.04 0.88 0.18 2dbdA8 GLY 99 H -0.16 0.38 -0.53 -0.55 8.43 7.57 2dbdA8 GLY 99 HA2 -0.08 0.01 0.26 -0.51 4.01 3.68 2dbdA8 GLY 99 HA3 -0.10 0.07 0.42 -0.51 4.01 3.90 2dbdA8 PHE 100 H -0.02 0.23 -0.01 -0.55 8.34 7.99 2dbdA8 PHE 100 HA -0.15 0.12 0.84 -0.75 4.62 4.67 2dbdA8 PHE 100 HB2 -0.27 -0.00 -0.06 -0.04 3.15 2.77 2dbdA8 PHE 100 HB3 -0.22 0.00 0.09 -0.04 3.06 2.89 2dbdA8 PHE 100 HD2 -0.22 0.03 -0.30 -0.04 7.28 6.75 2dbdA8 PHE 100 HE2 0.04 0.01 -0.11 -0.04 7.38 7.28 2dbdA8 PHE 100 HZ 0.20 -0.02 -0.03 -0.04 7.32 7.43 2dbdA8 SER 101 H -0.21 0.12 0.03 -0.55 8.46 7.84 2dbdA8 SER 101 HA 0.03 0.24 0.85 -0.75 4.49 4.85 2dbdA8 SER 101 HB2 -0.04 -0.13 0.08 -0.04 3.95 3.82 2dbdA8 SER 101 HB3 -0.01 0.08 0.00 -0.04 3.93 3.96 2dbdA8 SER 102 H -0.10 0.12 0.12 -0.55 8.46 8.05 2dbdA8 SER 102 HA -0.04 0.01 0.30 -0.75 4.49 4.01 2dbdA8 SER 102 HB2 0.06 0.14 -0.43 -0.04 3.95 3.68 2dbdA8 SER 102 HB3 0.08 0.01 0.24 -0.04 3.93 4.22 2dbdA8 GLY 103 H 0.00 0.06 -0.32 -0.55 8.43 7.62 2dbdA8 GLY 103 HA2 0.03 0.18 0.71 -0.51 4.01 4.42 2dbdA8 GLY 103 HA3 0.04 0.06 0.12 -0.51 4.01 3.73 2dbdA8 PRO 104 HA 0.00 0.08 0.44 -0.51 4.44 4.45 2dbdA8 PRO 104 HB2 0.01 0.04 -0.03 -0.04 2.28 2.26 2dbdA8 PRO 104 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 2dbdA8 PRO 104 HG2 0.01 -0.00 0.13 -0.04 2.03 2.13 2dbdA8 PRO 104 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 2dbdA8 PRO 104 HD2 0.02 0.16 0.22 -0.04 3.68 4.05 2dbdA8 PRO 104 HD3 0.02 0.13 0.09 -0.04 3.65 3.84 2dbdA8 SER 105 H 0.02 0.19 0.01 -0.55 8.46 8.13 2dbdA8 SER 105 HA 0.01 0.19 0.75 -0.75 4.49 4.69 2dbdA8 SER 105 HB2 0.01 -0.03 -0.06 -0.04 3.95 3.82 2dbdA8 SER 105 HB3 0.01 0.05 -0.06 -0.04 3.93 3.89 2dbdA8 SER 106 H 0.01 0.17 0.07 -0.55 8.46 8.16 2dbdA8 SER 106 HA 0.03 0.09 0.59 -0.75 4.49 4.44 2dbdA8 SER 106 HB2 0.02 0.04 0.05 -0.04 3.95 4.01 2dbdA8 SER 106 HB3 0.01 0.01 0.15 -0.04 3.93 4.06 2dbdA8 GLY 107 H 0.03 0.21 0.10 -0.55 8.43 8.21 2dbdA8 GLY 107 HA2 0.01 0.20 0.50 -0.51 4.01 4.21 2dbdA8 GLY 107 HA3 0.02 0.05 0.16 -0.51 4.01 3.73