============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 11 1.000 -21.397 12.618 -13.938 -99.200 -91.000 TYR 31 0.840 2.336 -10.109 5.871 -99.200 -91.000 HIS 38 0.900 6.387 5.502 8.279 -99.200 -91.000 TYR 45 0.840 1.431 -2.287 0.188 -99.200 -91.000 TYR 67 0.840 -5.959 -8.651 7.597 -99.200 -91.000 HIS 93 0.900 -10.924 24.957 4.037 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dn8A9 GLY 1 HA2 0.00 -0.07 0.24 -0.51 4.01 3.67 2dn8A9 GLY 1 HA3 0.00 -0.04 0.15 -0.51 4.01 3.61 2dn8A9 SER 2 H -0.00 0.27 0.20 -0.55 8.46 8.38 2dn8A9 SER 2 HA 0.00 0.10 0.55 -0.75 4.49 4.39 2dn8A9 SER 2 HB3 0.01 0.16 -0.12 -0.04 3.93 3.93 2dn8A9 SER 2 HB2 0.00 -0.12 0.10 -0.04 3.95 3.89 2dn8A9 SER 3 H -0.00 0.07 0.07 -0.55 8.46 8.05 2dn8A9 SER 3 HA -0.01 -0.05 0.36 -0.75 4.49 4.03 2dn8A9 SER 3 HB3 -0.01 -0.06 0.08 -0.04 3.93 3.90 2dn8A9 SER 3 HB2 -0.01 0.27 0.11 -0.04 3.95 4.28 2dn8A9 GLY 4 H -0.01 0.02 0.08 -0.55 8.43 7.98 2dn8A9 GLY 4 HA2 -0.01 -0.01 0.36 -0.51 4.01 3.84 2dn8A9 GLY 4 HA3 -0.01 0.25 0.83 -0.51 4.01 4.57 2dn8A9 SER 5 H -0.01 0.26 0.22 -0.55 8.46 8.39 2dn8A9 SER 5 HA -0.00 0.16 0.47 -0.75 4.49 4.36 2dn8A9 SER 5 HB3 -0.00 -0.05 -0.13 -0.04 3.93 3.71 2dn8A9 SER 5 HB2 -0.00 -0.04 -0.40 -0.04 3.95 3.46 2dn8A9 SER 6 H -0.00 0.22 -0.02 -0.55 8.46 8.11 2dn8A9 SER 6 HA -0.00 0.05 0.57 -0.75 4.49 4.35 2dn8A9 SER 6 HB3 -0.00 0.04 0.14 -0.04 3.93 4.06 2dn8A9 SER 6 HB2 -0.01 -0.03 -0.29 -0.04 3.95 3.58 2dn8A9 GLY 7 H -0.00 0.08 -0.05 -0.55 8.43 7.91 2dn8A9 GLY 7 HA2 0.00 0.23 0.84 -0.51 4.01 4.57 2dn8A9 GLY 7 HA3 0.00 -0.02 0.37 -0.51 4.01 3.85 2dn8A9 THR 8 H 0.01 0.22 0.08 -0.55 8.28 8.04 2dn8A9 THR 8 HA 0.00 0.06 0.51 -0.75 4.39 4.20 2dn8A9 THR 8 HB 0.00 0.17 -0.24 -0.04 4.32 4.21 2dn8A9 THR 8 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.08 2dn8A9 CYS 9 H -0.00 0.16 0.08 -0.55 8.50 8.20 2dn8A9 CYS 9 HA 0.02 0.09 0.53 -0.75 4.58 4.45 2dn8A9 CYS 9 HB3 0.00 0.03 -0.15 -0.04 2.97 2.81 2dn8A9 CYS 9 HB2 -0.01 -0.01 0.10 -0.04 2.97 3.02 2dn8A9 VAL 10 H 0.04 0.19 0.10 -0.55 8.24 8.01 2dn8A9 VAL 10 HA 0.07 0.09 0.66 -0.75 4.13 4.20 2dn8A9 VAL 10 HB 0.05 0.00 0.21 -0.04 2.12 2.35 2dn8A9 VAL 10 HG13 0.07 0.01 -0.01 -0.04 0.97 0.99 2dn8A9 VAL 10 HG23 0.03 0.03 -0.01 -0.04 0.95 0.96 2dn8A9 PHE 11 H 0.09 0.25 0.06 -0.55 8.34 8.19 2dn8A9 PHE 11 HA 0.00 -0.02 0.36 -0.75 4.62 4.21 2dn8A9 PHE 11 HB3 0.00 0.10 0.23 -0.04 3.06 3.35 2dn8A9 PHE 11 HD2 0.00 -0.00 -0.06 -0.04 7.28 7.18 2dn8A9 PHE 11 HE2 0.00 -0.01 -0.02 -0.04 7.38 7.32 2dn8A9 PHE 11 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.26 2dn8A9 PHE 11 HB2 0.00 -0.07 -0.32 -0.04 3.15 2.72 2dn8A9 GLU 12 H -0.08 0.24 0.06 -0.55 8.60 8.28 2dn8A9 GLU 12 HA 0.07 0.08 0.43 -0.75 4.29 4.11 2dn8A9 GLU 12 HB3 0.02 -0.01 -0.20 -0.04 1.99 1.75 2dn8A9 GLU 12 HG3 0.06 0.03 0.19 -0.04 2.34 2.58 2dn8A9 GLU 12 HB2 0.05 0.04 -0.62 -0.04 2.09 1.52 2dn8A9 GLU 12 HG2 0.03 0.02 0.08 -0.04 2.34 2.42 2dn8A9 LYS 13 H 0.01 0.14 0.13 -0.55 8.42 8.15 2dn8A9 LYS 13 HA -0.03 0.12 0.72 -0.75 4.32 4.38 2dn8A9 LYS 13 HB3 -0.01 0.10 0.02 -0.04 1.79 1.86 2dn8A9 LYS 13 HG3 -0.02 -0.06 -0.11 -0.04 1.46 1.23 2dn8A9 LYS 13 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 2dn8A9 LYS 13 HE3 0.03 -0.02 0.02 -0.04 2.99 2.98 2dn8A9 LYS 13 HB2 0.01 -0.01 0.09 -0.04 1.87 1.92 2dn8A9 LYS 13 HG2 -0.02 0.03 0.03 -0.04 1.46 1.46 2dn8A9 LYS 13 HD2 0.01 0.02 -0.00 -0.04 1.69 1.68 2dn8A9 LYS 13 HE2 0.04 -0.02 -0.04 -0.04 2.99 2.93 2dn8A9 GLU 14 H -0.02 0.14 0.19 -0.55 8.60 8.37 2dn8A9 GLU 14 HA -0.01 0.19 0.88 -0.75 4.29 4.60 2dn8A9 GLU 14 HB3 -0.02 0.02 0.01 -0.04 1.99 1.96 2dn8A9 GLU 14 HG3 -0.02 -0.04 0.15 -0.04 2.34 2.39 2dn8A9 GLU 14 HB2 -0.01 0.01 0.03 -0.04 2.09 2.07 2dn8A9 GLU 14 HG2 -0.02 0.02 0.05 -0.04 2.34 2.35 2dn8A9 ASN 15 H -0.01 0.30 0.21 -0.55 8.53 8.49 2dn8A9 ASN 15 HA -0.01 0.15 0.63 -0.75 4.76 4.78 2dn8A9 ASN 15 HB3 -0.00 -0.01 -0.11 -0.04 2.79 2.63 2dn8A9 ASN 15 HD21 0.00 -0.01 -0.06 -0.04 7.03 6.92 2dn8A9 ASN 15 HD22 0.00 0.01 -0.03 -0.04 7.74 7.68 2dn8A9 ASN 15 HB2 -0.00 0.01 -0.33 -0.04 2.88 2.52 2dn8A9 ASP 16 H -0.01 0.26 0.06 -0.55 8.40 8.16 2dn8A9 ASP 16 HA -0.01 0.11 0.46 -0.75 4.63 4.43 2dn8A9 ASP 16 HB3 -0.02 -0.23 -0.00 -0.04 2.70 2.41 2dn8A9 ASP 16 HB2 -0.01 -0.00 -0.33 -0.04 2.71 2.32 2dn8A9 PRO 17 HA -0.01 0.15 0.48 -0.51 4.44 4.55 2dn8A9 PRO 17 HB3 -0.01 0.05 0.03 -0.04 2.02 2.05 2dn8A9 PRO 17 HG3 -0.01 0.08 0.05 -0.04 2.03 2.11 2dn8A9 PRO 17 HD3 -0.01 0.16 0.16 -0.04 3.65 3.91 2dn8A9 PRO 17 HB2 -0.02 0.08 -0.05 -0.04 2.28 2.25 2dn8A9 PRO 17 HG2 -0.02 0.05 0.07 -0.04 2.03 2.09 2dn8A9 PRO 17 HD2 -0.02 0.07 0.24 -0.04 3.68 3.93 2dn8A9 THR 18 H -0.03 0.07 -0.08 -0.55 8.28 7.70 2dn8A9 THR 18 HA -0.05 0.31 0.57 -0.75 4.39 4.46 2dn8A9 THR 18 HB -0.04 -0.01 0.07 -0.04 4.32 4.30 2dn8A9 THR 18 HG23 -0.03 0.01 0.14 -0.04 1.22 1.29 2dn8A9 VAL 19 H -0.03 0.06 -0.32 -0.55 8.24 7.41 2dn8A9 VAL 19 HA -0.04 0.11 0.70 -0.75 4.13 4.15 2dn8A9 VAL 19 HB -0.03 -0.04 0.00 -0.04 2.12 2.01 2dn8A9 VAL 19 HG13 -0.02 0.06 0.04 -0.04 0.97 1.02 2dn8A9 VAL 19 HG23 -0.02 0.00 -0.15 -0.04 0.95 0.74 2dn8A9 LEU 20 H -0.04 0.42 0.21 -0.55 8.37 8.41 2dn8A9 LEU 20 HA 0.01 0.09 0.51 -0.75 4.35 4.21 2dn8A9 LEU 20 HB3 0.08 0.01 0.04 -0.04 1.64 1.73 2dn8A9 LEU 20 HG -0.08 0.16 -0.21 -0.04 1.64 1.47 2dn8A9 LEU 20 HD13 -0.37 0.02 -0.26 -0.04 0.93 0.28 2dn8A9 LEU 20 HD23 0.02 0.01 0.01 -0.04 0.89 0.89 2dn8A9 LEU 20 HB2 -0.03 -0.06 0.09 -0.04 1.64 1.60 2dn8A9 ARG 21 H 0.01 0.33 0.27 -0.55 8.46 8.53 2dn8A9 ARG 21 HA 0.02 0.16 0.61 -0.75 4.34 4.37 2dn8A9 ARG 21 HB3 0.01 -0.04 -0.01 -0.04 1.80 1.71 2dn8A9 ARG 21 HG3 -0.00 0.01 -0.06 -0.04 1.67 1.58 2dn8A9 ARG 21 HD3 0.00 -0.07 -0.24 -0.04 3.22 2.87 2dn8A9 ARG 21 HB2 0.01 -0.01 0.07 -0.04 1.90 1.93 2dn8A9 ARG 21 HG2 -0.00 -0.08 -0.20 -0.04 1.67 1.35 2dn8A9 ARG 21 HD2 -0.01 -0.01 -0.15 -0.04 3.22 3.02 2dn8A9 SER 22 H 0.02 0.50 0.31 -0.55 8.46 8.74 2dn8A9 SER 22 HA 0.03 0.18 0.55 -0.75 4.49 4.50 2dn8A9 SER 22 HB3 0.01 -0.05 0.20 -0.04 3.93 4.05 2dn8A9 SER 22 HB2 0.02 -0.01 -0.06 -0.04 3.95 3.87 2dn8A9 PRO 23 HA 0.01 0.08 0.49 -0.51 4.44 4.51 2dn8A9 PRO 23 HB3 0.02 0.02 0.08 -0.04 2.02 2.09 2dn8A9 PRO 23 HG3 0.03 0.05 0.07 -0.04 2.03 2.14 2dn8A9 PRO 23 HD3 0.04 0.43 0.35 -0.04 3.65 4.43 2dn8A9 PRO 23 HB2 0.01 0.01 0.00 -0.04 2.28 2.26 2dn8A9 PRO 23 HG2 0.01 0.03 0.02 -0.04 2.03 2.05 2dn8A9 PRO 23 HD2 0.02 0.07 0.18 -0.04 3.68 3.91 2dn8A9 SER 24 H 0.01 0.24 -0.27 -0.55 8.46 7.89 2dn8A9 SER 24 HA 0.00 0.07 0.48 -0.75 4.49 4.29 2dn8A9 SER 24 HB3 0.00 0.11 -0.15 -0.04 3.93 3.85 2dn8A9 SER 24 HB2 0.00 -0.01 -0.37 -0.04 3.95 3.53 2dn8A9 ALA 25 H 0.00 0.07 0.04 -0.55 8.40 7.96 2dn8A9 ALA 25 HA 0.00 0.02 -0.12 -0.75 4.34 3.49 2dn8A9 ALA 25 HB3 0.00 0.01 0.16 -0.04 1.41 1.54 2dn8A9 GLY 26 H 0.00 1.01 0.34 -0.55 8.43 9.23 2dn8A9 GLY 26 HA2 -0.00 0.01 0.37 -0.51 4.01 3.88 2dn8A9 GLY 26 HA3 -0.00 -0.01 0.32 -0.51 4.01 3.81 2dn8A9 LYS 27 H -0.00 -0.01 0.15 -0.55 8.42 8.00 2dn8A9 LYS 27 HA 0.00 -0.01 1.00 -0.75 4.32 4.56 2dn8A9 LYS 27 HB3 -0.00 -0.08 0.21 -0.04 1.79 1.87 2dn8A9 LYS 27 HG3 0.00 0.16 0.12 -0.04 1.46 1.71 2dn8A9 LYS 27 HD3 -0.00 -0.07 0.01 -0.04 1.68 1.58 2dn8A9 LYS 27 HE3 0.00 -0.08 0.01 -0.04 2.99 2.89 2dn8A9 LYS 27 HB2 -0.00 0.02 -0.08 -0.04 1.87 1.77 2dn8A9 LYS 27 HG2 -0.00 0.09 -0.02 -0.04 1.46 1.49 2dn8A9 LYS 27 HD2 0.00 -0.05 0.03 -0.04 1.69 1.63 2dn8A9 LYS 27 HE2 0.00 0.23 -0.01 -0.04 2.99 3.17 2dn8A9 LEU 28 H 0.01 0.25 0.16 -0.55 8.37 8.25 2dn8A9 LEU 28 HA 0.00 0.13 0.51 -0.75 4.35 4.25 2dn8A9 LEU 28 HB3 0.03 -0.18 0.17 -0.04 1.64 1.62 2dn8A9 LEU 28 HG 0.05 -0.03 -0.12 -0.04 1.64 1.50 2dn8A9 LEU 28 HD13 0.05 -0.02 0.09 -0.04 0.93 1.01 2dn8A9 LEU 28 HD23 0.10 0.02 -0.17 -0.04 0.89 0.80 2dn8A9 LEU 28 HB2 0.04 0.02 0.11 -0.04 1.64 1.77 2dn8A9 THR 29 H -0.01 0.16 0.18 -0.55 8.28 8.06 2dn8A9 THR 29 HA -0.03 0.22 0.89 -0.75 4.39 4.72 2dn8A9 THR 29 HB -0.05 0.02 -0.01 -0.04 4.32 4.24 2dn8A9 THR 29 HG23 -0.02 0.05 -0.14 -0.04 1.22 1.06 2dn8A9 GLN 30 H -0.06 0.18 0.25 -0.55 8.47 8.29 2dn8A9 GLN 30 HA -0.16 0.15 0.59 -0.75 4.36 4.18 2dn8A9 GLN 30 HB3 -0.22 0.14 -0.06 -0.04 2.02 1.83 2dn8A9 GLN 30 HG3 -0.13 -0.03 -0.21 -0.04 2.39 1.98 2dn8A9 GLN 30 HE21 -0.08 -0.04 -0.16 -0.04 6.97 6.64 2dn8A9 GLN 30 HE22 -0.08 -0.02 -0.04 -0.04 7.69 7.51 2dn8A9 GLN 30 HB2 -0.52 -0.04 0.22 -0.04 2.15 1.77 2dn8A9 GLN 30 HG2 -0.11 -0.06 -0.17 -0.04 2.40 2.01 2dn8A9 TYR 31 H -0.93 0.18 0.22 -0.55 8.29 7.21 2dn8A9 TYR 31 HA 0.03 0.15 1.17 -0.75 4.56 5.16 2dn8A9 TYR 31 HB3 0.11 -0.01 0.08 -0.04 2.98 3.13 2dn8A9 TYR 31 HD2 0.04 0.02 -0.12 -0.04 7.15 7.06 2dn8A9 TYR 31 HE2 -0.02 0.00 0.01 -0.04 6.85 6.80 2dn8A9 TYR 31 HB2 0.09 -0.04 0.22 -0.04 3.06 3.29 2dn8A9 THR 32 H 0.21 0.68 0.15 -0.55 8.28 8.77 2dn8A9 THR 32 HA 0.11 0.19 0.84 -0.75 4.39 4.77 2dn8A9 THR 32 HB 0.05 0.00 0.08 -0.04 4.32 4.41 2dn8A9 THR 32 HG23 0.00 -0.01 -0.45 -0.04 1.22 0.72 2dn8A9 VAL 33 H 0.24 0.13 0.15 -0.55 8.24 8.21 2dn8A9 VAL 33 HA 0.09 0.21 0.94 -0.75 4.13 4.62 2dn8A9 VAL 33 HB 0.07 -0.06 0.13 -0.04 2.12 2.22 2dn8A9 VAL 33 HG13 0.14 -0.04 -0.19 -0.04 0.97 0.83 2dn8A9 VAL 33 HG23 0.08 0.01 0.02 -0.04 0.95 1.02 2dn8A9 GLU 34 H 0.03 0.11 0.13 -0.55 8.60 8.31 2dn8A9 GLU 34 HA -0.07 0.19 0.70 -0.75 4.29 4.36 2dn8A9 GLU 34 HB3 0.01 0.03 0.05 -0.04 1.99 2.05 2dn8A9 GLU 34 HG3 0.01 -0.08 -0.03 -0.04 2.34 2.19 2dn8A9 GLU 34 HB2 -0.01 -0.06 0.16 -0.04 2.09 2.13 2dn8A9 GLU 34 HG2 0.02 0.01 0.05 -0.04 2.34 2.37 2dn8A9 ASP 35 H -0.07 0.11 0.13 -0.55 8.40 8.03 2dn8A9 ASP 35 HA -0.09 -0.00 0.39 -0.75 4.63 4.17 2dn8A9 ASP 35 HB3 -0.03 0.06 0.00 -0.04 2.70 2.69 2dn8A9 ASP 35 HB2 -0.04 -0.02 0.18 -0.04 2.71 2.79 2dn8A9 GLY 36 H -0.05 0.10 0.28 -0.55 8.43 8.21 2dn8A9 GLY 36 HA2 -0.05 0.08 0.28 -0.51 4.01 3.81 2dn8A9 GLY 36 HA3 -0.03 -0.01 0.37 -0.51 4.01 3.83 2dn8A9 GLY 37 H -0.03 0.37 -0.03 -0.55 8.43 8.19 2dn8A9 GLY 37 HA2 0.03 -0.02 0.35 -0.51 4.01 3.86 2dn8A9 GLY 37 HA3 0.03 -0.08 0.31 -0.51 4.01 3.76 2dn8A9 HIS 38 H 0.12 0.13 0.26 -0.55 8.41 8.38 2dn8A9 HIS 38 HA -0.01 0.37 1.20 -0.75 4.63 5.44 2dn8A9 HIS 38 HB3 -0.00 -0.07 0.21 -0.04 3.20 3.29 2dn8A9 HIS 38 HD2 -0.01 -0.01 0.00 -0.04 6.97 6.91 2dn8A9 HIS 38 HE1 -0.01 -0.12 -0.02 -0.04 7.75 7.57 2dn8A9 HIS 38 HB2 -0.01 0.07 0.11 -0.04 3.26 3.39 2dn8A9 VAL 39 H 0.23 0.38 0.27 -0.55 8.24 8.58 2dn8A9 VAL 39 HA 0.05 0.20 0.86 -0.75 4.13 4.49 2dn8A9 VAL 39 HB 0.08 -0.07 0.07 -0.04 2.12 2.16 2dn8A9 VAL 39 HG13 0.08 0.07 -0.20 -0.04 0.97 0.88 2dn8A9 VAL 39 HG23 0.11 -0.00 -0.22 -0.04 0.95 0.79 2dn8A9 GLU 40 H 0.05 0.15 0.15 -0.55 8.60 8.39 2dn8A9 GLU 40 HA 0.06 0.16 0.95 -0.75 4.29 4.70 2dn8A9 GLU 40 HB3 0.02 0.08 0.03 -0.04 1.99 2.08 2dn8A9 GLU 40 HG3 -0.03 0.01 -0.08 -0.04 2.34 2.20 2dn8A9 GLU 40 HB2 0.02 -0.00 0.05 -0.04 2.09 2.12 2dn8A9 GLU 40 HG2 -0.00 0.04 -0.05 -0.04 2.34 2.28 2dn8A9 ALA 41 H 0.04 0.09 0.15 -0.55 8.40 8.14 2dn8A9 ALA 41 HA 0.05 0.14 0.20 -0.75 4.34 3.97 2dn8A9 ALA 41 HB3 0.03 0.03 0.08 -0.04 1.41 1.50 2dn8A9 GLY 42 H 0.06 0.23 0.25 -0.55 8.43 8.41 2dn8A9 GLY 42 HA2 0.03 0.01 0.32 -0.51 4.01 3.86 2dn8A9 GLY 42 HA3 0.03 0.15 0.79 -0.51 4.01 4.47 2dn8A9 SER 43 H 0.05 0.54 0.03 -0.55 8.46 8.54 2dn8A9 SER 43 HA 0.04 0.09 0.41 -0.75 4.49 4.27 2dn8A9 SER 43 HB3 0.05 0.03 0.13 -0.04 3.93 4.10 2dn8A9 SER 43 HB2 0.08 -0.01 -0.07 -0.04 3.95 3.91 2dn8A9 SER 44 H 0.04 0.16 0.18 -0.55 8.46 8.29 2dn8A9 SER 44 HA 0.01 0.31 1.12 -0.75 4.49 5.18 2dn8A9 SER 44 HB3 -0.07 0.10 0.07 -0.04 3.93 3.99 2dn8A9 SER 44 HB2 -0.01 -0.04 0.05 -0.04 3.95 3.92 2dn8A9 TYR 45 H -0.18 0.41 0.28 -0.55 8.29 8.25 2dn8A9 TYR 45 HA 0.06 0.18 0.85 -0.75 4.56 4.88 2dn8A9 TYR 45 HB3 0.04 -0.00 -0.14 -0.04 2.98 2.83 2dn8A9 TYR 45 HD2 0.05 -0.06 -0.29 -0.04 7.15 6.81 2dn8A9 TYR 45 HE2 0.04 0.09 -0.30 -0.04 6.85 6.63 2dn8A9 TYR 45 HB2 0.05 -0.03 0.05 -0.04 3.06 3.08 2dn8A9 ALA 46 H -0.51 0.40 0.30 -0.55 8.40 8.04 2dn8A9 ALA 46 HA -0.05 0.08 0.65 -0.75 4.34 4.26 2dn8A9 ALA 46 HB3 -0.14 0.05 -0.03 -0.04 1.41 1.26 2dn8A9 GLU 47 H -0.08 0.37 0.33 -0.55 8.60 8.67 2dn8A9 GLU 47 HA -0.11 0.08 1.04 -0.75 4.29 4.55 2dn8A9 GLU 47 HB3 -0.05 0.06 0.05 -0.04 1.99 2.01 2dn8A9 GLU 47 HG3 -0.08 0.02 -0.75 -0.04 2.34 1.48 2dn8A9 GLU 47 HB2 -0.05 -0.06 -0.01 -0.04 2.09 1.93 2dn8A9 GLU 47 HG2 -0.05 0.03 -0.13 -0.04 2.34 2.15 2dn8A9 MET 48 H -0.04 0.66 0.31 -0.55 8.47 8.85 2dn8A9 MET 48 HA -0.02 0.15 0.51 -0.75 4.52 4.41 2dn8A9 MET 48 HB3 -0.03 0.07 -0.32 -0.04 2.03 1.71 2dn8A9 MET 48 HG3 -0.03 0.06 0.04 -0.04 2.56 2.59 2dn8A9 MET 48 HE3 -0.00 -0.02 -0.34 -0.04 2.10 1.70 2dn8A9 MET 48 HB2 -0.01 -0.14 -0.14 -0.04 2.15 1.83 2dn8A9 MET 48 HG2 -0.03 0.00 -0.32 -0.04 2.63 2.24 2dn8A9 GLU 49 H -0.01 0.42 0.27 -0.55 8.60 8.73 2dn8A9 GLU 49 HA -0.01 0.34 1.26 -0.75 4.29 5.12 2dn8A9 GLU 49 HB3 -0.01 0.01 0.20 -0.04 1.99 2.15 2dn8A9 GLU 49 HG3 -0.01 0.13 -0.29 -0.04 2.34 2.13 2dn8A9 GLU 49 HB2 -0.01 -0.01 -0.01 -0.04 2.09 2.02 2dn8A9 GLU 49 HG2 -0.01 -0.12 -0.26 -0.04 2.34 1.91 2dn8A9 VAL 50 H -0.01 0.82 0.37 -0.55 8.24 8.87 2dn8A9 VAL 50 HA -0.00 0.10 0.86 -0.75 4.13 4.33 2dn8A9 VAL 50 HB -0.00 0.10 0.05 -0.04 2.12 2.22 2dn8A9 VAL 50 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.81 2dn8A9 VAL 50 HG23 -0.00 -0.03 -0.16 -0.04 0.95 0.72 2dn8A9 MET 51 H -0.00 0.18 0.11 -0.55 8.47 8.21 2dn8A9 MET 51 HA -0.00 0.05 0.33 -0.75 4.52 4.14 2dn8A9 MET 51 HB3 -0.00 0.04 0.20 -0.04 2.03 2.22 2dn8A9 MET 51 HG3 -0.00 0.04 -0.05 -0.04 2.56 2.51 2dn8A9 MET 51 HE3 -0.00 0.01 0.01 -0.04 2.10 2.07 2dn8A9 MET 51 HB2 -0.00 0.13 -0.24 -0.04 2.15 2.00 2dn8A9 MET 51 HG2 -0.00 -0.05 -0.04 -0.04 2.63 2.50 2dn8A9 LYS 52 H -0.00 0.05 -0.31 -0.55 8.42 7.61 2dn8A9 LYS 52 HA -0.01 -0.00 0.17 -0.75 4.32 3.73 2dn8A9 LYS 52 HB3 -0.00 0.01 0.17 -0.04 1.79 1.92 2dn8A9 LYS 52 HG3 -0.00 -0.07 -0.08 -0.04 1.46 1.26 2dn8A9 LYS 52 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.63 2dn8A9 LYS 52 HE3 -0.00 -0.00 -0.06 -0.04 2.99 2.88 2dn8A9 LYS 52 HB2 -0.00 0.14 -0.33 -0.04 1.87 1.63 2dn8A9 LYS 52 HG2 -0.00 0.01 0.01 -0.04 1.46 1.44 2dn8A9 LYS 52 HD2 -0.00 0.03 -0.03 -0.04 1.69 1.64 2dn8A9 LYS 52 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.89 2dn8A9 MET 53 H -0.01 0.50 -0.67 -0.55 8.47 7.75 2dn8A9 MET 53 HA -0.01 0.17 0.96 -0.75 4.52 4.89 2dn8A9 MET 53 HB3 -0.01 -0.06 -0.07 -0.04 2.03 1.85 2dn8A9 MET 53 HG3 -0.01 0.09 -0.07 -0.04 2.56 2.54 2dn8A9 MET 53 HE3 -0.00 -0.01 -0.01 -0.04 2.10 2.04 2dn8A9 MET 53 HB2 -0.01 0.19 0.05 -0.04 2.15 2.34 2dn8A9 MET 53 HG2 -0.01 0.08 -0.16 -0.04 2.63 2.50 2dn8A9 ILE 54 H -0.01 0.19 0.12 -0.55 8.25 7.99 2dn8A9 ILE 54 HA -0.02 0.22 1.05 -0.75 4.18 4.67 2dn8A9 ILE 54 HB -0.02 -0.01 0.17 -0.04 1.89 1.99 2dn8A9 ILE 54 HG13 -0.02 0.01 -0.04 -0.04 1.21 1.13 2dn8A9 ILE 54 HG23 -0.02 0.02 -0.10 -0.04 0.93 0.78 2dn8A9 ILE 54 HD13 -0.02 0.01 -0.18 -0.04 0.88 0.65 2dn8A9 ILE 54 HG12 -0.01 -0.04 -0.10 -0.04 1.49 1.29 2dn8A9 MET 55 H -0.02 0.69 0.39 -0.55 8.47 8.98 2dn8A9 MET 55 HA -0.02 0.14 0.94 -0.75 4.52 4.82 2dn8A9 MET 55 HB3 -0.02 0.08 -0.03 -0.04 2.03 2.02 2dn8A9 MET 55 HG3 -0.01 -0.02 -0.21 -0.04 2.56 2.28 2dn8A9 MET 55 HE3 -0.01 0.00 -0.07 -0.04 2.10 1.98 2dn8A9 MET 55 HB2 -0.02 -0.01 0.02 -0.04 2.15 2.10 2dn8A9 MET 55 HG2 -0.01 0.02 -0.12 -0.04 2.63 2.48 2dn8A9 THR 56 H -0.03 0.13 0.18 -0.55 8.28 8.01 2dn8A9 THR 56 HA -0.07 0.05 0.81 -0.75 4.39 4.43 2dn8A9 THR 56 HB -0.04 0.02 -0.02 -0.04 4.32 4.24 2dn8A9 THR 56 HG23 -0.05 0.03 0.03 -0.04 1.22 1.20 2dn8A9 LEU 57 H -0.17 0.78 0.42 -0.55 8.37 8.84 2dn8A9 LEU 57 HA -0.08 0.18 0.92 -0.75 4.35 4.61 2dn8A9 LEU 57 HB3 -0.44 -0.01 -0.13 -0.04 1.64 1.02 2dn8A9 LEU 57 HG -0.07 0.03 -0.37 -0.04 1.64 1.19 2dn8A9 LEU 57 HD13 -0.04 -0.01 -0.22 -0.04 0.93 0.62 2dn8A9 LEU 57 HD23 0.01 0.02 -0.04 -0.04 0.89 0.84 2dn8A9 LEU 57 HB2 -0.33 -0.04 -0.28 -0.04 1.64 0.94 2dn8A9 ASN 58 H 0.00 0.20 0.12 -0.55 8.53 8.31 2dn8A9 ASN 58 HA 0.08 0.20 1.15 -0.75 4.76 5.44 2dn8A9 ASN 58 HB3 0.03 0.11 -0.26 -0.04 2.79 2.63 2dn8A9 ASN 58 HD21 0.02 0.13 -0.06 -0.04 7.03 7.08 2dn8A9 ASN 58 HD22 0.01 -0.03 -0.06 -0.04 7.74 7.62 2dn8A9 ASN 58 HB2 0.07 -0.10 -0.12 -0.04 2.88 2.69 2dn8A9 VAL 59 H 0.16 0.32 0.06 -0.55 8.24 8.24 2dn8A9 VAL 59 HA 0.14 0.15 0.65 -0.75 4.13 4.32 2dn8A9 VAL 59 HB 0.01 0.11 -0.23 -0.04 2.12 1.97 2dn8A9 VAL 59 HG13 0.02 0.02 -0.24 -0.04 0.97 0.73 2dn8A9 VAL 59 HG23 0.08 -0.08 -0.35 -0.04 0.95 0.56 2dn8A9 GLN 60 H 0.05 0.22 0.11 -0.55 8.47 8.30 2dn8A9 GLN 60 HA 0.04 0.09 0.34 -0.75 4.36 4.08 2dn8A9 GLN 60 HB3 0.02 -0.01 -0.00 -0.04 2.02 1.99 2dn8A9 GLN 60 HG3 0.02 0.02 0.03 -0.04 2.39 2.42 2dn8A9 GLN 60 HE21 0.04 0.02 -0.11 -0.04 6.97 6.88 2dn8A9 GLN 60 HE22 0.02 -0.00 -0.04 -0.04 7.69 7.63 2dn8A9 GLN 60 HB2 0.02 0.03 0.12 -0.04 2.15 2.27 2dn8A9 GLN 60 HG2 0.04 0.03 0.02 -0.04 2.40 2.46 2dn8A9 GLU 61 H 0.01 0.16 -0.27 -0.55 8.60 7.96 2dn8A9 GLU 61 HA 0.02 0.11 0.70 -0.75 4.29 4.36 2dn8A9 GLU 61 HB3 0.01 0.04 0.00 -0.04 1.99 2.00 2dn8A9 GLU 61 HG3 0.00 -0.05 -0.10 -0.04 2.34 2.15 2dn8A9 GLU 61 HB2 -0.00 -0.04 -0.04 -0.04 2.09 1.97 2dn8A9 GLU 61 HG2 0.01 -0.04 -0.78 -0.04 2.34 1.50 2dn8A9 ARG 62 H 0.03 0.05 0.12 -0.55 8.46 8.11 2dn8A9 ARG 62 HA 0.07 0.05 0.18 -0.75 4.34 3.88 2dn8A9 ARG 62 HB3 0.06 -0.22 0.27 -0.04 1.80 1.87 2dn8A9 ARG 62 HG3 0.08 0.02 -0.10 -0.04 1.67 1.62 2dn8A9 ARG 62 HD3 0.03 -0.06 0.11 -0.04 3.22 3.26 2dn8A9 ARG 62 HB2 0.15 0.18 0.17 -0.04 1.90 2.36 2dn8A9 ARG 62 HG2 0.04 -0.08 -0.01 -0.04 1.67 1.57 2dn8A9 ARG 62 HD2 0.04 0.05 0.03 -0.04 3.22 3.31 2dn8A9 GLY 63 H 0.10 0.47 0.26 -0.55 8.43 8.72 2dn8A9 GLY 63 HA2 -0.24 0.03 0.27 -0.51 4.01 3.56 2dn8A9 GLY 63 HA3 -0.11 0.04 0.31 -0.51 4.01 3.74 2dn8A9 ARG 64 H -0.17 0.02 0.10 -0.55 8.46 7.85 2dn8A9 ARG 64 HA -0.12 0.43 1.07 -0.75 4.34 4.97 2dn8A9 ARG 64 HB3 -0.10 0.04 -0.17 -0.04 1.80 1.53 2dn8A9 ARG 64 HG3 -0.54 -0.09 -0.54 -0.04 1.67 0.46 2dn8A9 ARG 64 HD3 -0.10 -0.00 -0.03 -0.04 3.22 3.05 2dn8A9 ARG 64 HB2 -0.14 -0.15 0.09 -0.04 1.90 1.66 2dn8A9 ARG 64 HG2 -0.15 0.18 -0.12 -0.04 1.67 1.54 2dn8A9 ARG 64 HD2 -0.16 -0.04 -0.01 -0.04 3.22 2.97 2dn8A9 VAL 65 H -0.08 0.70 0.20 -0.55 8.24 8.51 2dn8A9 VAL 65 HA -0.24 0.39 0.79 -0.75 4.13 4.32 2dn8A9 VAL 65 HB -0.07 -0.02 0.12 -0.04 2.12 2.11 2dn8A9 VAL 65 HG13 -0.33 0.01 -0.08 -0.04 0.97 0.53 2dn8A9 VAL 65 HG23 -0.43 -0.03 -0.11 -0.04 0.95 0.34 2dn8A9 LYS 66 H -0.13 0.22 0.34 -0.55 8.42 8.30 2dn8A9 LYS 66 HA -0.03 0.12 0.92 -0.75 4.32 4.57 2dn8A9 LYS 66 HB3 -0.06 -0.02 -0.06 -0.04 1.79 1.61 2dn8A9 LYS 66 HG3 0.00 -0.14 0.20 -0.04 1.46 1.47 2dn8A9 LYS 66 HD3 -0.05 0.02 -0.08 -0.04 1.68 1.53 2dn8A9 LYS 66 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.93 2dn8A9 LYS 66 HB2 -0.07 0.06 -0.18 -0.04 1.87 1.64 2dn8A9 LYS 66 HG2 -0.03 0.08 0.01 -0.04 1.46 1.48 2dn8A9 LYS 66 HD2 -0.03 -0.07 0.06 -0.04 1.69 1.60 2dn8A9 LYS 66 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 2dn8A9 TYR 67 H 0.11 0.14 0.14 -0.55 8.29 8.13 2dn8A9 TYR 67 HA 0.01 0.12 0.68 -0.75 4.56 4.62 2dn8A9 TYR 67 HB3 -0.04 -0.06 0.19 -0.04 2.98 3.03 2dn8A9 TYR 67 HD2 0.02 0.03 -0.10 -0.04 7.15 7.06 2dn8A9 TYR 67 HE2 0.02 -0.04 -0.30 -0.04 6.85 6.49 2dn8A9 TYR 67 HB2 -0.03 0.02 0.06 -0.04 3.06 3.07 2dn8A9 ILE 68 H -0.02 0.27 0.29 -0.55 8.25 8.23 2dn8A9 ILE 68 HA -0.39 0.18 0.88 -0.75 4.18 4.09 2dn8A9 ILE 68 HB -0.06 0.18 -0.18 -0.04 1.89 1.79 2dn8A9 ILE 68 HG13 -0.08 0.01 -0.39 -0.04 1.21 0.72 2dn8A9 ILE 68 HG23 -0.09 -0.01 -0.25 -0.04 0.93 0.54 2dn8A9 ILE 68 HD13 -0.14 0.04 -0.23 -0.04 0.88 0.51 2dn8A9 ILE 68 HG12 -0.09 -0.09 -0.27 -0.04 1.49 1.00 2dn8A9 LYS 69 H -0.00 0.46 0.21 -0.55 8.42 8.54 2dn8A9 LYS 69 HA -0.01 0.12 0.76 -0.75 4.32 4.44 2dn8A9 LYS 69 HB3 0.05 -0.01 0.07 -0.04 1.79 1.86 2dn8A9 LYS 69 HG3 0.01 0.29 -0.04 -0.04 1.46 1.68 2dn8A9 LYS 69 HD3 0.01 -0.02 0.04 -0.04 1.68 1.66 2dn8A9 LYS 69 HE3 -0.05 -0.06 -0.19 -0.04 2.99 2.66 2dn8A9 LYS 69 HB2 0.05 0.04 0.14 -0.04 1.87 2.06 2dn8A9 LYS 69 HG2 -0.02 -0.14 -0.30 -0.04 1.46 0.96 2dn8A9 LYS 69 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 2dn8A9 LYS 69 HE2 -0.08 0.01 -0.80 -0.04 2.99 2.08 2dn8A9 ARG 70 H 0.12 0.08 0.12 -0.55 8.46 8.23 2dn8A9 ARG 70 HA 0.33 0.12 0.38 -0.75 4.34 4.42 2dn8A9 ARG 70 HB3 0.08 0.10 -0.13 -0.04 1.80 1.81 2dn8A9 ARG 70 HG3 0.15 -0.02 0.02 -0.04 1.67 1.78 2dn8A9 ARG 70 HD3 0.03 0.02 0.02 -0.04 3.22 3.25 2dn8A9 ARG 70 HB2 0.10 -0.06 0.09 -0.04 1.90 1.99 2dn8A9 ARG 70 HG2 0.26 0.02 0.00 -0.04 1.67 1.91 2dn8A9 ARG 70 HD2 0.05 0.04 -0.02 -0.04 3.22 3.25 2dn8A9 PRO 71 HA 0.06 -0.04 0.47 -0.51 4.44 4.42 2dn8A9 PRO 71 HB3 0.04 -0.04 0.01 -0.04 2.02 1.99 2dn8A9 PRO 71 HG3 0.04 -0.00 0.10 -0.04 2.03 2.13 2dn8A9 PRO 71 HD3 0.08 0.13 0.20 -0.04 3.65 4.03 2dn8A9 PRO 71 HB2 -0.01 0.20 0.07 -0.04 2.28 2.50 2dn8A9 PRO 71 HG2 0.00 0.03 0.14 -0.04 2.03 2.16 2dn8A9 PRO 71 HD2 0.04 0.08 0.19 -0.04 3.68 3.95 2dn8A9 GLY 72 H 0.03 0.06 0.10 -0.55 8.43 8.07 2dn8A9 GLY 72 HA2 0.01 0.15 0.33 -0.51 4.01 3.99 2dn8A9 GLY 72 HA3 0.01 0.15 0.83 -0.51 4.01 4.50 2dn8A9 ALA 73 H 0.04 0.18 0.06 -0.55 8.40 8.13 2dn8A9 ALA 73 HA 0.02 0.09 0.43 -0.75 4.34 4.13 2dn8A9 ALA 73 HB3 0.03 0.07 0.05 -0.04 1.41 1.52 2dn8A9 VAL 74 H 0.01 0.13 0.15 -0.55 8.24 7.99 2dn8A9 VAL 74 HA 0.01 0.17 0.88 -0.75 4.13 4.44 2dn8A9 VAL 74 HB 0.01 0.03 0.13 -0.04 2.12 2.24 2dn8A9 VAL 74 HG13 0.01 -0.01 0.16 -0.04 0.97 1.08 2dn8A9 VAL 74 HG23 0.00 0.04 -0.02 -0.04 0.95 0.93 2dn8A9 LEU 75 H 0.01 0.21 0.12 -0.55 8.37 8.16 2dn8A9 LEU 75 HA 0.01 0.03 0.35 -0.75 4.35 3.99 2dn8A9 LEU 75 HB3 0.01 0.00 -0.28 -0.04 1.64 1.33 2dn8A9 LEU 75 HG 0.01 -0.02 -0.18 -0.04 1.64 1.41 2dn8A9 LEU 75 HD13 0.02 0.07 -0.16 -0.04 0.93 0.81 2dn8A9 LEU 75 HD23 0.03 0.00 -0.11 -0.04 0.89 0.77 2dn8A9 LEU 75 HB2 0.01 -0.12 -0.53 -0.04 1.64 0.96 2dn8A9 GLU 76 H 0.01 0.18 0.17 -0.55 8.60 8.42 2dn8A9 GLU 76 HA 0.00 0.11 0.98 -0.75 4.29 4.63 2dn8A9 GLU 76 HB3 0.00 0.09 -0.07 -0.04 1.99 1.97 2dn8A9 GLU 76 HG3 0.00 0.07 -0.40 -0.04 2.34 1.98 2dn8A9 GLU 76 HB2 0.00 0.00 0.01 -0.04 2.09 2.07 2dn8A9 GLU 76 HG2 0.00 -0.04 0.01 -0.04 2.34 2.27 2dn8A9 ALA 77 H 0.00 0.10 0.05 -0.55 8.40 8.00 2dn8A9 ALA 77 HA 0.00 0.05 0.12 -0.75 4.34 3.76 2dn8A9 ALA 77 HB3 0.00 0.01 0.04 -0.04 1.41 1.42 2dn8A9 GLY 78 H 0.01 0.62 0.25 -0.55 8.43 8.77 2dn8A9 GLY 78 HA2 0.00 0.01 0.35 -0.51 4.01 3.87 2dn8A9 GLY 78 HA3 -0.00 0.04 0.52 -0.51 4.01 4.06 2dn8A9 CYS 79 H 0.01 0.05 0.25 -0.55 8.50 8.26 2dn8A9 CYS 79 HA 0.00 0.22 0.83 -0.75 4.58 4.87 2dn8A9 CYS 79 HB3 0.01 0.05 0.09 -0.04 2.97 3.08 2dn8A9 CYS 79 HB2 0.01 0.21 0.01 -0.04 2.97 3.16 2dn8A9 VAL 80 H 0.00 0.16 0.14 -0.55 8.24 7.99 2dn8A9 VAL 80 HA 0.01 0.16 0.70 -0.75 4.13 4.24 2dn8A9 VAL 80 HB -0.01 0.01 -0.03 -0.04 2.12 2.05 2dn8A9 VAL 80 HG13 -0.01 0.00 -0.02 -0.04 0.97 0.90 2dn8A9 VAL 80 HG23 -0.02 -0.02 -0.14 -0.04 0.95 0.73 2dn8A9 VAL 81 H 0.02 0.27 0.16 -0.55 8.24 8.15 2dn8A9 VAL 81 HA 0.06 0.14 0.94 -0.75 4.13 4.51 2dn8A9 VAL 81 HB 0.12 0.14 0.13 -0.04 2.12 2.47 2dn8A9 VAL 81 HG13 0.15 -0.02 -0.08 -0.04 0.97 0.98 2dn8A9 VAL 81 HG23 0.05 0.03 -0.32 -0.04 0.95 0.68 2dn8A9 ALA 82 H 0.04 0.39 0.32 -0.55 8.40 8.60 2dn8A9 ALA 82 HA -0.02 0.05 0.77 -0.75 4.34 4.39 2dn8A9 ALA 82 HB3 -0.01 0.02 0.14 -0.04 1.41 1.52 2dn8A9 ARG 83 H -0.10 0.16 0.27 -0.55 8.46 8.24 2dn8A9 ARG 83 HA -0.08 0.24 1.12 -0.75 4.34 4.86 2dn8A9 ARG 83 HB3 -0.08 0.04 -0.05 -0.04 1.80 1.66 2dn8A9 ARG 83 HG3 -0.07 0.01 -0.09 -0.04 1.67 1.48 2dn8A9 ARG 83 HD3 -0.05 -0.03 -0.14 -0.04 3.22 2.96 2dn8A9 ARG 83 HB2 -0.08 -0.05 0.00 -0.04 1.90 1.73 2dn8A9 ARG 83 HG2 -0.06 0.02 -0.05 -0.04 1.67 1.54 2dn8A9 ARG 83 HD2 -0.06 -0.01 -0.08 -0.04 3.22 3.03 2dn8A9 LEU 84 H -0.08 0.31 0.27 -0.55 8.37 8.32 2dn8A9 LEU 84 HA -0.13 0.29 0.82 -0.75 4.35 4.58 2dn8A9 LEU 84 HB3 -0.07 0.04 0.19 -0.04 1.64 1.76 2dn8A9 LEU 84 HG -0.06 -0.07 -0.12 -0.04 1.64 1.35 2dn8A9 LEU 84 HD13 -0.05 -0.00 -0.33 -0.04 0.93 0.50 2dn8A9 LEU 84 HD23 -0.11 -0.07 -0.27 -0.04 0.89 0.40 2dn8A9 LEU 84 HB2 -0.12 -0.03 -0.20 -0.04 1.64 1.26 2dn8A9 GLU 85 H -0.12 0.41 0.18 -0.55 8.60 8.53 2dn8A9 GLU 85 HA -0.07 0.10 0.76 -0.75 4.29 4.33 2dn8A9 GLU 85 HB3 -0.10 0.09 0.06 -0.04 1.99 2.00 2dn8A9 GLU 85 HG3 -0.07 -0.06 -0.07 -0.04 2.34 2.11 2dn8A9 GLU 85 HB2 -0.11 0.01 0.17 -0.04 2.09 2.13 2dn8A9 GLU 85 HG2 -0.06 0.04 0.01 -0.04 2.34 2.29 2dn8A9 LEU 86 H -0.06 0.20 0.15 -0.55 8.37 8.12 2dn8A9 LEU 86 HA -0.06 0.16 0.37 -0.75 4.35 4.08 2dn8A9 LEU 86 HB3 -0.03 -0.07 -0.16 -0.04 1.64 1.35 2dn8A9 LEU 86 HG -0.04 0.05 -0.03 -0.04 1.64 1.58 2dn8A9 LEU 86 HD13 -0.02 -0.03 0.00 -0.04 0.93 0.84 2dn8A9 LEU 86 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.80 2dn8A9 LEU 86 HB2 -0.04 -0.02 0.11 -0.04 1.64 1.65 2dn8A9 ASP 87 H -0.04 0.16 0.11 -0.55 8.40 8.09 2dn8A9 ASP 87 HA -0.04 0.23 0.81 -0.75 4.63 4.87 2dn8A9 ASP 87 HB3 -0.14 0.05 0.04 -0.04 2.70 2.60 2dn8A9 ASP 87 HB2 0.09 0.00 0.12 -0.04 2.71 2.88 2dn8A9 ASP 88 H -0.01 -0.03 -0.25 -0.55 8.40 7.56 2dn8A9 ASP 88 HA 0.01 0.24 0.74 -0.75 4.63 4.87 2dn8A9 ASP 88 HB3 0.01 -0.06 0.16 -0.04 2.70 2.77 2dn8A9 ASP 88 HB2 0.03 -0.03 -0.18 -0.04 2.71 2.49 2dn8A9 PRO 89 HA -0.01 0.05 0.47 -0.51 4.44 4.43 2dn8A9 PRO 89 HB3 -0.02 -0.01 0.04 -0.04 2.02 1.98 2dn8A9 PRO 89 HG3 -0.02 0.08 -0.07 -0.04 2.03 1.98 2dn8A9 PRO 89 HD3 -0.01 0.11 -0.42 -0.04 3.65 3.29 2dn8A9 PRO 89 HB2 -0.02 0.02 -0.04 -0.04 2.28 2.20 2dn8A9 PRO 89 HG2 -0.01 0.08 -0.09 -0.04 2.03 1.96 2dn8A9 PRO 89 HD2 -0.01 0.17 -0.03 -0.04 3.68 3.76 2dn8A9 SER 90 H -0.02 -0.02 0.08 -0.55 8.46 7.95 2dn8A9 SER 90 HA -0.01 0.28 0.86 -0.75 4.49 4.86 2dn8A9 SER 90 HB3 -0.01 -0.17 0.12 -0.04 3.93 3.83 2dn8A9 SER 90 HB2 -0.01 0.09 -0.12 -0.04 3.95 3.87 2dn8A9 LYS 91 H -0.03 0.04 0.13 -0.55 8.42 8.00 2dn8A9 LYS 91 HA -0.05 -0.02 0.38 -0.75 4.32 3.87 2dn8A9 LYS 91 HB3 -0.05 0.03 0.15 -0.04 1.79 1.89 2dn8A9 LYS 91 HG3 -0.03 -0.09 -0.07 -0.04 1.46 1.24 2dn8A9 LYS 91 HD3 -0.04 -0.01 -0.02 -0.04 1.68 1.57 2dn8A9 LYS 91 HE3 -0.02 0.04 -0.04 -0.04 2.99 2.92 2dn8A9 LYS 91 HB2 -0.03 0.19 -0.27 -0.04 1.87 1.72 2dn8A9 LYS 91 HG2 -0.05 -0.01 0.05 -0.04 1.46 1.41 2dn8A9 LYS 91 HD2 -0.03 0.05 -0.02 -0.04 1.69 1.65 2dn8A9 LYS 91 HE2 -0.03 -0.05 -0.03 -0.04 2.99 2.84 2dn8A9 VAL 92 H -0.05 0.17 0.05 -0.55 8.24 7.85 2dn8A9 VAL 92 HA -0.03 0.14 0.69 -0.75 4.13 4.17 2dn8A9 VAL 92 HB -0.00 -0.09 -0.11 -0.04 2.12 1.88 2dn8A9 VAL 92 HG13 0.04 0.03 -0.20 -0.04 0.97 0.79 2dn8A9 VAL 92 HG23 0.00 0.02 -0.35 -0.04 0.95 0.59 2dn8A9 HIS 93 H 0.05 0.14 0.06 -0.55 8.41 8.10 2dn8A9 HIS 93 HA 0.00 0.04 0.37 -0.75 4.63 4.29 2dn8A9 HIS 93 HB3 0.00 0.13 0.02 -0.04 3.20 3.31 2dn8A9 HIS 93 HD2 -0.00 -0.00 0.05 -0.04 6.97 6.97 2dn8A9 HIS 93 HE1 -0.00 -0.01 0.00 -0.04 7.75 7.70 2dn8A9 HIS 93 HB2 0.00 -0.05 0.14 -0.04 3.26 3.31 2dn8A9 PRO 94 HA 0.03 0.04 0.51 -0.51 4.44 4.50 2dn8A9 PRO 94 HB3 0.01 -0.01 0.14 -0.04 2.02 2.12 2dn8A9 PRO 94 HG3 -0.01 -0.03 0.11 -0.04 2.03 2.06 2dn8A9 PRO 94 HD3 -0.05 0.12 0.15 -0.04 3.65 3.83 2dn8A9 PRO 94 HB2 0.01 0.00 0.04 -0.04 2.28 2.29 2dn8A9 PRO 94 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 2dn8A9 PRO 94 HD2 0.02 0.05 0.21 -0.04 3.68 3.92 2dn8A9 SER 95 H 0.02 0.04 0.13 -0.55 8.46 8.10 2dn8A9 SER 95 HA 0.02 -0.04 0.41 -0.75 4.49 4.12 2dn8A9 SER 95 HB3 0.02 0.12 0.23 -0.04 3.93 4.26 2dn8A9 SER 95 HB2 0.02 -0.10 -0.19 -0.04 3.95 3.64 2dn8A9 GLY 96 H 0.02 0.00 0.05 -0.55 8.43 7.95 2dn8A9 GLY 96 HA2 0.01 0.21 0.70 -0.51 4.01 4.42 2dn8A9 GLY 96 HA3 0.01 0.02 0.31 -0.51 4.01 3.85 2dn8A9 PRO 97 HA 0.00 0.12 0.51 -0.51 4.44 4.56 2dn8A9 PRO 97 HB3 -0.00 0.04 0.07 -0.04 2.02 2.09 2dn8A9 PRO 97 HG3 -0.01 0.05 0.06 -0.04 2.03 2.09 2dn8A9 PRO 97 HD3 -0.00 0.16 0.19 -0.04 3.65 3.95 2dn8A9 PRO 97 HB2 -0.00 -0.01 -0.06 -0.04 2.28 2.17 2dn8A9 PRO 97 HG2 -0.00 0.01 0.03 -0.04 2.03 2.03 2dn8A9 PRO 97 HD2 0.00 0.08 0.18 -0.04 3.68 3.91 2dn8A9 SER 98 H 0.00 0.19 0.10 -0.55 8.46 8.20 2dn8A9 SER 98 HA 0.00 0.19 0.97 -0.75 4.49 4.90 2dn8A9 SER 98 HB3 0.00 -0.03 0.10 -0.04 3.93 3.97 2dn8A9 SER 98 HB2 0.00 0.07 -0.07 -0.04 3.95 3.91 2dn8A9 SER 99 H 0.00 0.20 0.07 -0.55 8.46 8.18 2dn8A9 SER 99 HA 0.00 0.11 0.73 -0.75 4.49 4.57 2dn8A9 SER 99 HB3 0.00 0.02 0.02 -0.04 3.93 3.93 2dn8A9 SER 99 HB2 0.00 -0.01 0.02 -0.04 3.95 3.91 2dn8A9 GLY 100 H 0.00 0.14 0.08 -0.55 8.43 8.10 2dn8A9 GLY 100 HA2 0.00 0.25 0.68 -0.51 4.01 4.43 2dn8A9 GLY 100 HA3 0.00 0.07 0.13 -0.51 4.01 3.70