============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 16 1.000 -3.459 -2.624 -0.551 -99.200 -91.000 TYR 20 0.840 0.844 -11.767 0.842 -99.200 -91.000 TYR 34 0.840 -3.011 -7.074 -4.742 -99.200 -91.000 PHE 55 1.000 -7.017 -7.193 -0.469 -99.200 -91.000 TYR 61 0.840 -7.497 0.719 -4.423 -99.200 -91.000 HIS 64 0.900 -10.813 12.285 -3.540 -99.200 -91.000 HIS 75 0.900 -6.814 2.746 12.106 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dn5A2 GLY 1 HA2 -0.01 -0.02 0.14 -0.51 4.01 3.61 2dn5A2 GLY 1 HA3 -0.01 -0.07 0.21 -0.51 4.01 3.63 2dn5A2 SER 2 H -0.01 0.22 0.12 -0.55 8.46 8.24 2dn5A2 SER 2 HA -0.01 0.16 0.87 -0.75 4.49 4.76 2dn5A2 SER 2 HB2 -0.01 -0.02 -0.04 -0.04 3.95 3.84 2dn5A2 SER 2 HB3 -0.01 0.08 -0.10 -0.04 3.93 3.87 2dn5A2 SER 3 H -0.01 0.07 0.08 -0.55 8.46 8.06 2dn5A2 SER 3 HA -0.01 0.24 0.91 -0.75 4.49 4.88 2dn5A2 SER 3 HB2 -0.01 0.03 -0.07 -0.04 3.95 3.86 2dn5A2 SER 3 HB3 -0.01 -0.07 -0.19 -0.04 3.93 3.62 2dn5A2 GLY 4 H -0.01 0.15 0.07 -0.55 8.43 8.09 2dn5A2 GLY 4 HA2 -0.00 0.07 0.37 -0.51 4.01 3.94 2dn5A2 GLY 4 HA3 -0.01 0.22 0.90 -0.51 4.01 4.61 2dn5A2 SER 5 H -0.01 0.27 -0.09 -0.55 8.46 8.09 2dn5A2 SER 5 HA -0.00 0.25 0.93 -0.75 4.49 4.91 2dn5A2 SER 5 HB2 -0.01 0.02 0.13 -0.04 3.95 4.05 2dn5A2 SER 5 HB3 -0.00 -0.06 0.14 -0.04 3.93 3.97 2dn5A2 SER 6 H -0.00 0.33 -0.07 -0.55 8.46 8.17 2dn5A2 SER 6 HA 0.00 0.06 0.72 -0.75 4.49 4.52 2dn5A2 SER 6 HB2 -0.00 0.02 0.04 -0.04 3.95 3.97 2dn5A2 SER 6 HB3 0.00 0.06 0.07 -0.04 3.93 4.02 2dn5A2 GLY 7 H 0.01 0.04 0.16 -0.55 8.43 8.10 2dn5A2 GLY 7 HA2 0.01 0.21 0.68 -0.51 4.01 4.40 2dn5A2 GLY 7 HA3 0.01 0.13 0.22 -0.51 4.01 3.86 2dn5A2 LEU 8 H 0.01 0.21 0.16 -0.55 8.37 8.20 2dn5A2 LEU 8 HA 0.01 0.13 0.37 -0.75 4.35 4.11 2dn5A2 LEU 8 HB2 0.02 -0.06 0.11 -0.04 1.64 1.66 2dn5A2 LEU 8 HB3 0.01 0.12 -0.04 -0.04 1.64 1.69 2dn5A2 LEU 8 HG 0.00 -0.06 0.13 -0.04 1.64 1.67 2dn5A2 LEU 8 HD13 0.00 0.03 0.05 -0.04 0.93 0.96 2dn5A2 LEU 8 HD23 -0.00 0.03 0.01 -0.04 0.89 0.89 2dn5A2 ARG 9 H 0.03 0.05 -0.23 -0.55 8.46 7.75 2dn5A2 ARG 9 HA 0.07 0.11 0.31 -0.75 4.34 4.08 2dn5A2 ARG 9 HB2 0.03 -0.01 0.02 -0.04 1.90 1.90 2dn5A2 ARG 9 HB3 0.03 -0.01 -0.08 -0.04 1.80 1.69 2dn5A2 ARG 9 HG2 0.05 -0.06 -0.23 -0.04 1.67 1.39 2dn5A2 ARG 9 HG3 0.04 0.23 -0.01 -0.04 1.67 1.90 2dn5A2 ARG 9 HD2 0.01 0.01 -0.15 -0.04 3.22 3.05 2dn5A2 ARG 9 HD3 -0.01 -0.02 -0.11 -0.04 3.22 3.03 2dn5A2 GLU 10 H 0.03 0.18 -0.31 -0.55 8.60 7.95 2dn5A2 GLU 10 HA 0.04 0.02 0.39 -0.75 4.29 3.98 2dn5A2 GLU 10 HB2 0.02 0.06 0.13 -0.04 2.09 2.26 2dn5A2 GLU 10 HB3 0.02 0.02 -0.04 -0.04 1.99 1.95 2dn5A2 GLU 10 HG2 0.02 -0.05 -0.01 -0.04 2.34 2.26 2dn5A2 GLU 10 HG3 0.02 0.04 0.01 -0.04 2.34 2.36 2dn5A2 GLN 11 H 0.02 0.40 -0.17 -0.55 8.47 8.18 2dn5A2 GLN 11 HA 0.01 0.04 0.45 -0.75 4.36 4.11 2dn5A2 GLN 11 HB2 0.00 0.08 0.20 -0.04 2.15 2.38 2dn5A2 GLN 11 HB3 -0.00 0.01 0.04 -0.04 2.02 2.02 2dn5A2 GLN 11 HG2 0.01 -0.01 -0.06 -0.04 2.40 2.30 2dn5A2 GLN 11 HG3 0.01 -0.04 -0.24 -0.04 2.39 2.07 2dn5A2 GLN 11 HE21 0.00 -0.11 -0.14 -0.04 6.97 6.68 2dn5A2 GLN 11 HE22 0.00 0.03 -0.04 -0.04 7.69 7.64 2dn5A2 VAL 12 H 0.03 0.72 0.02 -0.55 8.24 8.45 2dn5A2 VAL 12 HA -0.09 0.06 0.45 -0.75 4.13 3.79 2dn5A2 VAL 12 HB 0.10 0.08 0.15 -0.04 2.12 2.42 2dn5A2 VAL 12 HG13 0.06 -0.02 -0.05 -0.04 0.97 0.92 2dn5A2 VAL 12 HG23 -0.02 -0.04 0.01 -0.04 0.95 0.86 2dn5A2 LYS 13 H 0.09 0.53 -0.21 -0.55 8.42 8.28 2dn5A2 LYS 13 HA 0.25 -0.03 0.39 -0.75 4.32 4.19 2dn5A2 LYS 13 HB2 0.08 0.16 0.21 -0.04 1.87 2.28 2dn5A2 LYS 13 HB3 0.10 -0.03 -0.01 -0.04 1.79 1.82 2dn5A2 LYS 13 HG2 0.11 -0.07 0.03 -0.04 1.46 1.48 2dn5A2 LYS 13 HG3 0.10 0.08 0.00 -0.04 1.46 1.60 2dn5A2 LYS 13 HD2 0.05 0.03 -0.03 -0.04 1.69 1.70 2dn5A2 LYS 13 HD3 0.03 -0.03 -0.05 -0.04 1.68 1.60 2dn5A2 LYS 13 HE2 0.02 -0.05 -0.22 -0.04 2.99 2.70 2dn5A2 LYS 13 HE3 0.04 0.04 -0.71 -0.04 2.99 2.32 2dn5A2 GLU 14 H 0.06 0.51 -0.11 -0.55 8.60 8.52 2dn5A2 GLU 14 HA 0.08 -0.00 0.33 -0.75 4.29 3.94 2dn5A2 GLU 14 HB2 0.03 0.13 0.14 -0.04 2.09 2.35 2dn5A2 GLU 14 HB3 0.04 -0.01 -0.00 -0.04 1.99 1.98 2dn5A2 GLU 14 HG2 0.05 -0.05 0.03 -0.04 2.34 2.33 2dn5A2 GLU 14 HG3 0.03 0.00 0.03 -0.04 2.34 2.36 2dn5A2 LEU 15 H 0.01 0.35 -0.48 -0.55 8.37 7.70 2dn5A2 LEU 15 HA -0.01 0.04 0.41 -0.75 4.35 4.04 2dn5A2 LEU 15 HB2 -0.09 -0.00 0.10 -0.04 1.64 1.61 2dn5A2 LEU 15 HB3 -0.15 0.06 0.30 -0.04 1.64 1.81 2dn5A2 LEU 15 HG -0.40 -0.00 -0.23 -0.04 1.64 0.96 2dn5A2 LEU 15 HD13 -0.09 -0.02 -0.00 -0.04 0.93 0.78 2dn5A2 LEU 15 HD23 -0.39 -0.01 -0.08 -0.04 0.89 0.37 2dn5A2 PHE 16 H -0.00 0.64 0.09 -0.55 8.34 8.51 2dn5A2 PHE 16 HA 0.13 0.02 0.35 -0.75 4.62 4.37 2dn5A2 PHE 16 HB2 0.19 0.12 0.17 -0.04 3.15 3.59 2dn5A2 PHE 16 HB3 0.20 -0.07 -0.03 -0.04 3.06 3.12 2dn5A2 PHE 16 HD2 0.23 -0.02 -0.03 -0.04 7.28 7.41 2dn5A2 PHE 16 HE2 0.33 -0.02 -0.05 -0.04 7.38 7.60 2dn5A2 PHE 16 HZ 0.25 0.02 -0.03 -0.04 7.32 7.52 2dn5A2 ASN 17 H 0.21 0.50 -0.40 -0.55 8.53 8.30 2dn5A2 ASN 17 HA 0.15 0.23 0.42 -0.75 4.76 4.80 2dn5A2 ASN 17 HB2 0.11 0.08 0.01 -0.04 2.88 3.04 2dn5A2 ASN 17 HB3 0.11 -0.14 -0.39 -0.04 2.79 2.33 2dn5A2 ASN 17 HD21 0.08 0.01 -0.24 -0.04 7.03 6.85 2dn5A2 ASN 17 HD22 0.10 -0.08 -0.11 -0.04 7.74 7.61 2dn5A2 GLU 18 H 0.10 0.70 -0.12 -0.55 8.60 8.73 2dn5A2 GLU 18 HA 0.07 -0.10 0.44 -0.75 4.29 3.95 2dn5A2 GLU 18 HB2 0.04 0.17 0.28 -0.04 2.09 2.53 2dn5A2 GLU 18 HB3 0.04 -0.07 0.01 -0.04 1.99 1.93 2dn5A2 GLU 18 HG2 0.05 -0.06 0.09 -0.04 2.34 2.38 2dn5A2 GLU 18 HG3 0.03 -0.09 -0.12 -0.04 2.34 2.12 2dn5A2 LYS 19 H 0.12 0.61 -0.07 -0.55 8.42 8.53 2dn5A2 LYS 19 HA 0.07 0.06 0.40 -0.75 4.32 4.10 2dn5A2 LYS 19 HB2 0.19 0.06 0.10 -0.04 1.87 2.17 2dn5A2 LYS 19 HB3 0.11 -0.12 -0.03 -0.04 1.79 1.71 2dn5A2 LYS 19 HG2 0.05 0.10 -0.00 -0.04 1.46 1.57 2dn5A2 LYS 19 HG3 0.07 -0.07 -0.15 -0.04 1.46 1.28 2dn5A2 LYS 19 HD2 0.04 0.12 -0.25 -0.04 1.69 1.56 2dn5A2 LYS 19 HD3 0.04 -0.12 0.01 -0.04 1.68 1.57 2dn5A2 LYS 19 HE2 0.01 -0.17 -0.02 -0.04 2.99 2.77 2dn5A2 LYS 19 HE3 -0.00 0.19 0.04 -0.04 2.99 3.18 2dn5A2 TYR 20 H 0.26 0.59 -0.10 -0.55 8.29 8.48 2dn5A2 TYR 20 HA 0.02 -0.05 0.32 -0.75 4.56 4.09 2dn5A2 TYR 20 HB2 0.05 0.16 0.18 -0.04 3.06 3.40 2dn5A2 TYR 20 HB3 0.03 0.13 0.17 -0.04 2.98 3.27 2dn5A2 TYR 20 HD2 -0.00 0.00 -0.11 -0.04 7.15 6.99 2dn5A2 TYR 20 HE2 -0.03 -0.03 -0.02 -0.04 6.85 6.73 2dn5A2 GLY 21 H 0.14 0.47 -0.17 -0.55 8.43 8.33 2dn5A2 GLY 21 HA2 -0.04 -0.05 0.43 -0.51 4.01 3.84 2dn5A2 GLY 21 HA3 0.03 0.27 0.38 -0.51 4.01 4.19 2dn5A2 GLU 22 H 0.03 0.55 -0.06 -0.55 8.60 8.57 2dn5A2 GLU 22 HA -0.01 0.13 0.39 -0.75 4.29 4.06 2dn5A2 GLU 22 HB2 0.02 0.07 0.16 -0.04 2.09 2.30 2dn5A2 GLU 22 HB3 0.00 -0.05 0.07 -0.04 1.99 1.98 2dn5A2 GLU 22 HG2 0.01 -0.08 -0.01 -0.04 2.34 2.23 2dn5A2 GLU 22 HG3 0.03 0.20 0.02 -0.04 2.34 2.55 2dn5A2 ALA 23 H 0.00 0.77 -0.11 -0.55 8.40 8.52 2dn5A2 ALA 23 HA -0.02 0.06 0.49 -0.75 4.34 4.11 2dn5A2 ALA 23 HB3 -0.00 0.05 -0.05 -0.04 1.41 1.36 2dn5A2 LEU 24 H -0.13 0.67 -0.12 -0.55 8.37 8.24 2dn5A2 LEU 24 HA -0.14 -0.02 0.48 -0.75 4.35 3.91 2dn5A2 LEU 24 HB2 -0.17 0.12 0.20 -0.04 1.64 1.75 2dn5A2 LEU 24 HB3 -0.15 -0.12 0.13 -0.04 1.64 1.46 2dn5A2 LEU 24 HG -0.57 0.01 0.00 -0.04 1.64 1.04 2dn5A2 LEU 24 HD13 -0.78 -0.03 -0.19 -0.04 0.93 -0.11 2dn5A2 LEU 24 HD23 -0.30 -0.04 0.01 -0.04 0.89 0.52 2dn5A2 GLY 25 H -0.05 0.34 -0.84 -0.55 8.43 7.34 2dn5A2 GLY 25 HA2 -0.03 0.09 0.34 -0.51 4.01 3.91 2dn5A2 GLY 25 HA3 -0.03 -0.02 0.52 -0.51 4.01 3.96 2dn5A2 LEU 26 H -0.04 0.51 -0.08 -0.55 8.37 8.22 2dn5A2 LEU 26 HA -0.02 0.15 0.72 -0.75 4.35 4.44 2dn5A2 LEU 26 HB2 -0.02 0.03 0.08 -0.04 1.64 1.68 2dn5A2 LEU 26 HB3 -0.02 -0.14 0.14 -0.04 1.64 1.58 2dn5A2 LEU 26 HG -0.07 0.06 -0.14 -0.04 1.64 1.45 2dn5A2 LEU 26 HD13 -0.04 -0.03 0.01 -0.04 0.93 0.83 2dn5A2 LEU 26 HD23 -0.04 0.06 -0.17 -0.04 0.89 0.70 2dn5A2 ASN 27 H -0.01 0.09 0.09 -0.55 8.53 8.17 2dn5A2 ASN 27 HA -0.00 0.28 0.88 -0.75 4.76 5.17 2dn5A2 ASN 27 HB2 0.00 -0.01 0.18 -0.04 2.88 3.01 2dn5A2 ASN 27 HB3 -0.00 0.06 -0.03 -0.04 2.79 2.77 2dn5A2 ASN 27 HD21 -0.00 0.01 0.01 -0.04 7.03 7.00 2dn5A2 ASN 27 HD22 -0.00 -0.02 -0.01 -0.04 7.74 7.66 2dn5A2 ARG 28 H 0.00 0.19 -0.06 -0.55 8.46 8.04 2dn5A2 ARG 28 HA 0.02 0.22 0.80 -0.75 4.34 4.62 2dn5A2 ARG 28 HB2 0.02 0.10 0.03 -0.04 1.90 2.01 2dn5A2 ARG 28 HB3 0.01 0.02 -0.08 -0.04 1.80 1.72 2dn5A2 ARG 28 HG2 0.00 -0.21 -0.00 -0.04 1.67 1.42 2dn5A2 ARG 28 HG3 0.01 0.06 -0.14 -0.04 1.67 1.57 2dn5A2 ARG 28 HD2 0.01 0.02 -0.03 -0.04 3.22 3.19 2dn5A2 ARG 28 HD3 0.01 0.01 -0.04 -0.04 3.22 3.17 2dn5A2 PRO 29 HA 0.07 0.18 0.55 -0.51 4.44 4.74 2dn5A2 PRO 29 HB2 0.07 -0.03 -0.18 -0.04 2.28 2.09 2dn5A2 PRO 29 HB3 0.06 0.06 -0.08 -0.04 2.02 2.02 2dn5A2 PRO 29 HG2 0.04 -0.01 0.06 -0.04 2.03 2.08 2dn5A2 PRO 29 HG3 0.03 0.05 0.05 -0.04 2.03 2.12 2dn5A2 PRO 29 HD2 0.03 0.07 0.20 -0.04 3.68 3.94 2dn5A2 PRO 29 HD3 0.03 0.17 0.19 -0.04 3.65 3.99 2dn5A2 VAL 30 H 0.15 0.56 0.31 -0.55 8.24 8.71 2dn5A2 VAL 30 HA 0.10 0.10 0.94 -0.75 4.13 4.51 2dn5A2 VAL 30 HB 0.17 -0.02 0.05 -0.04 2.12 2.28 2dn5A2 VAL 30 HG13 0.18 0.01 -0.00 -0.04 0.97 1.12 2dn5A2 VAL 30 HG23 0.04 0.07 -0.14 -0.04 0.95 0.87 2dn5A2 LEU 31 H 0.09 0.09 0.10 -0.55 8.37 8.11 2dn5A2 LEU 31 HA 0.05 0.03 0.36 -0.75 4.35 4.03 2dn5A2 LEU 31 HB2 0.05 0.01 0.07 -0.04 1.64 1.72 2dn5A2 LEU 31 HB3 0.01 0.00 -0.05 -0.04 1.64 1.57 2dn5A2 LEU 31 HG 0.06 0.01 -0.00 -0.04 1.64 1.67 2dn5A2 LEU 31 HD13 0.04 0.01 -0.01 -0.04 0.93 0.93 2dn5A2 LEU 31 HD23 0.08 -0.01 0.01 -0.04 0.89 0.93 2dn5A2 VAL 32 H -0.16 0.09 0.13 -0.55 8.24 7.75 2dn5A2 VAL 32 HA -1.12 0.33 0.88 -0.75 4.13 3.46 2dn5A2 VAL 32 HB -1.04 -0.08 0.10 -0.04 2.12 1.05 2dn5A2 VAL 32 HG13 -1.19 0.00 -0.21 -0.04 0.97 -0.47 2dn5A2 VAL 32 HG23 -0.35 0.04 -0.22 -0.04 0.95 0.37 2dn5A2 PRO 33 HA -0.10 0.09 0.49 -0.51 4.44 4.42 2dn5A2 PRO 33 HB2 -0.03 -0.11 0.23 -0.04 2.28 2.33 2dn5A2 PRO 33 HB3 -0.02 0.10 0.08 -0.04 2.02 2.14 2dn5A2 PRO 33 HG2 0.02 0.00 0.08 -0.04 2.03 2.09 2dn5A2 PRO 33 HG3 0.09 0.17 0.06 -0.04 2.03 2.31 2dn5A2 PRO 33 HD2 -0.70 0.10 0.10 -0.04 3.68 3.14 2dn5A2 PRO 33 HD3 -0.44 0.41 0.19 -0.04 3.65 3.76 2dn5A2 TYR 34 H -0.31 0.70 -0.04 -0.55 8.29 8.08 2dn5A2 TYR 34 HA -0.15 0.09 0.23 -0.75 4.56 3.98 2dn5A2 TYR 34 HB2 -0.16 -0.04 0.10 -0.04 3.06 2.91 2dn5A2 TYR 34 HB3 -0.26 0.01 -0.01 -0.04 2.98 2.69 2dn5A2 TYR 34 HD2 -0.44 0.03 0.02 -0.04 7.15 6.72 2dn5A2 TYR 34 HE2 -0.51 0.01 -0.06 -0.04 6.85 6.25 2dn5A2 LYS 35 H 0.06 0.08 -0.25 -0.55 8.42 7.75 2dn5A2 LYS 35 HA 0.00 0.07 0.33 -0.75 4.32 3.97 2dn5A2 LYS 35 HB2 0.01 -0.05 0.06 -0.04 1.87 1.85 2dn5A2 LYS 35 HB3 0.00 0.07 -0.06 -0.04 1.79 1.76 2dn5A2 LYS 35 HG2 -0.01 0.05 0.02 -0.04 1.46 1.48 2dn5A2 LYS 35 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.43 2dn5A2 LYS 35 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.63 2dn5A2 LYS 35 HD3 0.00 0.01 0.00 -0.04 1.68 1.65 2dn5A2 LYS 35 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.96 2dn5A2 LYS 35 HE3 -0.02 -0.00 0.00 -0.04 2.99 2.93 2dn5A2 LEU 36 H -0.01 0.21 -0.30 -0.55 8.37 7.73 2dn5A2 LEU 36 HA 0.01 0.06 0.52 -0.75 4.35 4.19 2dn5A2 LEU 36 HB2 0.00 0.10 0.21 -0.04 1.64 1.91 2dn5A2 LEU 36 HB3 0.02 0.04 0.02 -0.04 1.64 1.68 2dn5A2 LEU 36 HG 0.01 -0.11 0.01 -0.04 1.64 1.51 2dn5A2 LEU 36 HD13 0.02 0.01 0.01 -0.04 0.93 0.93 2dn5A2 LEU 36 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 2dn5A2 ILE 37 H -0.00 0.38 0.06 -0.55 8.25 8.13 2dn5A2 ILE 37 HA 0.05 0.23 0.39 -0.75 4.18 4.10 2dn5A2 ILE 37 HB 0.05 -0.07 -0.00 -0.04 1.89 1.83 2dn5A2 ILE 37 HG12 0.07 -0.04 0.00 -0.04 1.49 1.49 2dn5A2 ILE 37 HG13 0.02 -0.03 0.03 -0.04 1.21 1.19 2dn5A2 ILE 37 HG23 0.25 0.02 -0.02 -0.04 0.93 1.13 2dn5A2 ILE 37 HD13 -0.14 -0.03 -0.25 -0.04 0.88 0.42 2dn5A2 ARG 38 H 0.02 0.68 -0.60 -0.55 8.46 8.01 2dn5A2 ARG 38 HA 0.03 -0.03 0.31 -0.75 4.34 3.89 2dn5A2 ARG 38 HB2 -0.01 -0.04 0.01 -0.04 1.90 1.82 2dn5A2 ARG 38 HB3 -0.00 0.17 0.12 -0.04 1.80 2.05 2dn5A2 ARG 38 HG2 -0.02 -0.06 -0.06 -0.04 1.67 1.50 2dn5A2 ARG 38 HG3 -0.00 0.03 -0.14 -0.04 1.67 1.52 2dn5A2 ARG 38 HD2 -0.05 -0.01 -0.00 -0.04 3.22 3.12 2dn5A2 ARG 38 HD3 -0.05 -0.08 -0.02 -0.04 3.22 3.03 2dn5A2 ASP 39 H 0.01 0.39 0.04 -0.55 8.40 8.30 2dn5A2 ASP 39 HA 0.01 -0.01 0.50 -0.75 4.63 4.38 2dn5A2 ASP 39 HB2 0.01 0.07 0.25 -0.04 2.71 3.00 2dn5A2 ASP 39 HB3 0.01 -0.07 0.00 -0.04 2.70 2.60 2dn5A2 SER 40 H 0.02 0.97 -0.11 -0.55 8.46 8.80 2dn5A2 SER 40 HA 0.02 0.18 0.96 -0.75 4.49 4.90 2dn5A2 SER 40 HB2 0.02 -0.01 -0.08 -0.04 3.95 3.84 2dn5A2 SER 40 HB3 0.02 -0.06 -0.07 -0.04 3.93 3.79 2dn5A2 PRO 41 HA 0.06 0.23 0.61 -0.51 4.44 4.82 2dn5A2 PRO 41 HB2 0.03 -0.05 0.04 -0.04 2.28 2.26 2dn5A2 PRO 41 HB3 0.04 0.06 0.12 -0.04 2.02 2.20 2dn5A2 PRO 41 HG2 0.02 -0.04 0.05 -0.04 2.03 2.02 2dn5A2 PRO 41 HG3 0.02 0.06 0.06 -0.04 2.03 2.13 2dn5A2 PRO 41 HD2 0.02 -0.02 0.23 -0.04 3.68 3.86 2dn5A2 PRO 41 HD3 0.02 0.50 -0.03 -0.04 3.65 4.10 2dn5A2 ASP 42 H 0.02 0.14 -0.30 -0.55 8.40 7.72 2dn5A2 ASP 42 HA 0.02 0.20 0.73 -0.75 4.63 4.82 2dn5A2 ASP 42 HB2 0.01 0.01 0.09 -0.04 2.71 2.78 2dn5A2 ASP 42 HB3 0.01 0.02 0.14 -0.04 2.70 2.82 2dn5A2 ALA 43 H 0.03 0.24 -0.57 -0.55 8.40 7.56 2dn5A2 ALA 43 HA 0.03 0.37 0.98 -0.75 4.34 4.96 2dn5A2 ALA 43 HB3 0.04 -0.01 -0.01 -0.04 1.41 1.39 2dn5A2 VAL 44 H 0.04 0.30 0.15 -0.55 8.24 8.18 2dn5A2 VAL 44 HA 0.03 -0.03 0.94 -0.75 4.13 4.31 2dn5A2 VAL 44 HB 0.09 -0.03 -0.01 -0.04 2.12 2.12 2dn5A2 VAL 44 HG13 0.07 0.00 -0.27 -0.04 0.97 0.74 2dn5A2 VAL 44 HG23 0.18 0.05 -0.31 -0.04 0.95 0.83 2dn5A2 GLU 45 H -0.02 0.94 0.37 -0.55 8.60 9.35 2dn5A2 GLU 45 HA -0.07 0.20 0.98 -0.75 4.29 4.64 2dn5A2 GLU 45 HB2 -0.02 0.01 0.04 -0.04 2.09 2.08 2dn5A2 GLU 45 HB3 -0.02 0.07 0.21 -0.04 1.99 2.20 2dn5A2 GLU 45 HG2 -0.06 0.05 -0.23 -0.04 2.34 2.06 2dn5A2 GLU 45 HG3 -0.03 -0.00 -0.05 -0.04 2.34 2.22 2dn5A2 VAL 46 H -0.20 0.24 0.21 -0.55 8.24 7.93 2dn5A2 VAL 46 HA -0.19 0.24 1.08 -0.75 4.13 4.50 2dn5A2 VAL 46 HB -0.90 -0.00 0.13 -0.04 2.12 1.30 2dn5A2 VAL 46 HG13 -0.24 0.00 -0.10 -0.04 0.97 0.59 2dn5A2 VAL 46 HG23 -1.26 0.01 -0.26 -0.04 0.95 -0.61 2dn5A2 THR 47 H -0.04 0.76 0.38 -0.55 8.28 8.83 2dn5A2 THR 47 HA -0.00 0.13 0.77 -0.75 4.39 4.53 2dn5A2 THR 47 HB 0.01 -0.04 0.08 -0.04 4.32 4.33 2dn5A2 THR 47 HG23 -0.02 -0.02 -0.26 -0.04 1.22 0.88 2dn5A2 GLY 48 H 0.02 0.16 0.08 -0.55 8.43 8.15 2dn5A2 GLY 48 HA2 0.06 0.01 0.23 -0.51 4.01 3.80 2dn5A2 GLY 48 HA3 0.08 0.29 0.09 -0.51 4.01 3.96 2dn5A2 LEU 49 H 0.05 -0.03 -0.74 -0.55 8.37 7.11 2dn5A2 LEU 49 HA 0.05 0.05 0.24 -0.75 4.35 3.93 2dn5A2 LEU 49 HB2 0.09 -0.08 -0.08 -0.04 1.64 1.52 2dn5A2 LEU 49 HB3 0.09 0.22 -0.01 -0.04 1.64 1.90 2dn5A2 LEU 49 HG 0.22 -0.05 -0.10 -0.04 1.64 1.67 2dn5A2 LEU 49 HD13 0.39 0.06 -0.10 -0.04 0.93 1.24 2dn5A2 LEU 49 HD23 0.21 -0.01 -0.01 -0.04 0.89 1.04 2dn5A2 PRO 50 HA -0.04 0.11 0.52 -0.51 4.44 4.51 2dn5A2 PRO 50 HB2 -0.03 0.09 -0.10 -0.04 2.28 2.19 2dn5A2 PRO 50 HB3 -0.04 0.04 -0.04 -0.04 2.02 1.94 2dn5A2 PRO 50 HG2 -0.06 -0.00 -0.04 -0.04 2.03 1.88 2dn5A2 PRO 50 HG3 -0.06 -0.06 -0.35 -0.04 2.03 1.53 2dn5A2 PRO 50 HD2 0.01 0.15 0.13 -0.04 3.68 3.93 2dn5A2 PRO 50 HD3 -0.01 0.11 0.13 -0.04 3.65 3.85 2dn5A2 ASP 51 H -0.03 0.08 0.12 -0.55 8.40 8.02 2dn5A2 ASP 51 HA -0.01 0.09 0.40 -0.75 4.63 4.36 2dn5A2 ASP 51 HB2 -0.01 -0.01 -0.01 -0.04 2.71 2.64 2dn5A2 ASP 51 HB3 -0.02 0.04 0.10 -0.04 2.70 2.77 2dn5A2 ASP 52 H 0.01 0.12 0.15 -0.55 8.40 8.13 2dn5A2 ASP 52 HA 0.01 -0.00 0.30 -0.75 4.63 4.19 2dn5A2 ASP 52 HB2 -0.01 -0.06 -0.39 -0.04 2.71 2.21 2dn5A2 ASP 52 HB3 -0.00 0.09 0.30 -0.04 2.70 3.05 2dn5A2 ILE 53 H 0.03 0.20 -0.12 -0.55 8.25 7.81 2dn5A2 ILE 53 HA 0.06 0.06 0.63 -0.75 4.18 4.17 2dn5A2 ILE 53 HB -0.00 0.21 -0.14 -0.04 1.89 1.92 2dn5A2 ILE 53 HG12 0.01 -0.01 0.07 -0.04 1.49 1.52 2dn5A2 ILE 53 HG13 -0.00 0.12 -0.90 -0.04 1.21 0.39 2dn5A2 ILE 53 HG23 -0.07 0.00 -0.08 -0.04 0.93 0.74 2dn5A2 ILE 53 HD13 -0.06 -0.06 -0.05 -0.04 0.88 0.66 2dn5A2 PRO 54 HA 0.13 0.15 0.45 -0.51 4.44 4.67 2dn5A2 PRO 54 HB2 0.11 -0.04 0.04 -0.04 2.28 2.35 2dn5A2 PRO 54 HB3 0.09 0.05 0.06 -0.04 2.02 2.18 2dn5A2 PRO 54 HG2 0.13 0.01 -0.07 -0.04 2.03 2.07 2dn5A2 PRO 54 HG3 0.08 0.05 -0.01 -0.04 2.03 2.11 2dn5A2 PRO 54 HD2 0.19 0.06 0.10 -0.04 3.68 3.98 2dn5A2 PRO 54 HD3 0.09 0.14 0.03 -0.04 3.65 3.87 2dn5A2 PHE 55 H 0.22 0.18 0.02 -0.55 8.34 8.20 2dn5A2 PHE 55 HA 0.18 0.20 0.89 -0.75 4.62 5.13 2dn5A2 PHE 55 HB2 0.10 0.07 -0.07 -0.04 3.15 3.21 2dn5A2 PHE 55 HB3 0.05 -0.00 0.15 -0.04 3.06 3.22 2dn5A2 PHE 55 HD2 -0.00 0.03 -0.01 -0.04 7.28 7.26 2dn5A2 PHE 55 HE2 -0.17 0.01 -0.10 -0.04 7.38 7.08 2dn5A2 PHE 55 HZ -0.23 -0.04 -0.15 -0.04 7.32 6.86 2dn5A2 ARG 56 H 0.07 0.28 -0.03 -0.55 8.46 8.23 2dn5A2 ARG 56 HA -0.55 0.20 0.75 -0.75 4.34 3.99 2dn5A2 ARG 56 HB2 -0.33 0.04 -0.13 -0.04 1.90 1.44 2dn5A2 ARG 56 HB3 -0.32 -0.07 0.07 -0.04 1.80 1.44 2dn5A2 ARG 56 HG2 -0.14 0.26 -0.66 -0.04 1.67 1.09 2dn5A2 ARG 56 HG3 -0.05 -0.06 -0.29 -0.04 1.67 1.23 2dn5A2 ARG 56 HD2 -0.14 -0.02 -0.05 -0.04 3.22 2.97 2dn5A2 ARG 56 HD3 -0.11 0.05 -0.03 -0.04 3.22 3.09 2dn5A2 ASN 57 H -0.62 0.11 0.07 -0.55 8.53 7.55 2dn5A2 ASN 57 HA -1.29 0.09 0.32 -0.75 4.76 3.13 2dn5A2 ASN 57 HB2 -0.51 0.03 0.12 -0.04 2.88 2.48 2dn5A2 ASN 57 HB3 -0.41 0.04 -0.08 -0.04 2.79 2.29 2dn5A2 ASN 57 HD21 -0.80 -0.03 0.08 -0.04 7.03 6.23 2dn5A2 ASN 57 HD22 -0.28 0.02 0.06 -0.04 7.74 7.50 2dn5A2 PRO 58 HA 0.18 0.13 0.51 -0.51 4.44 4.75 2dn5A2 PRO 58 HB2 0.21 0.01 0.04 -0.04 2.28 2.50 2dn5A2 PRO 58 HB3 0.54 0.07 0.03 -0.04 2.02 2.62 2dn5A2 PRO 58 HG2 0.11 0.02 0.01 -0.04 2.03 2.13 2dn5A2 PRO 58 HG3 0.45 0.10 -0.04 -0.04 2.03 2.50 2dn5A2 PRO 58 HD2 -0.29 0.06 0.18 -0.04 3.68 3.59 2dn5A2 PRO 58 HD3 -0.50 0.16 0.16 -0.04 3.65 3.43 2dn5A2 ASN 59 H -0.22 0.08 -0.51 -0.55 8.53 7.33 2dn5A2 ASN 59 HA -0.05 0.12 0.64 -0.75 4.76 4.72 2dn5A2 ASN 59 HB2 -0.09 -0.03 0.03 -0.04 2.88 2.76 2dn5A2 ASN 59 HB3 -0.13 0.02 0.16 -0.04 2.79 2.80 2dn5A2 ASN 59 HD21 -0.03 -0.02 -0.03 -0.04 7.03 6.91 2dn5A2 ASN 59 HD22 -0.03 0.02 -0.04 -0.04 7.74 7.66 2dn5A2 THR 60 H -0.10 0.23 -0.24 -0.55 8.28 7.61 2dn5A2 THR 60 HA -0.09 0.05 0.35 -0.75 4.39 3.94 2dn5A2 THR 60 HB -0.18 0.19 0.13 -0.04 4.32 4.43 2dn5A2 THR 60 HG23 -0.50 -0.09 -0.36 -0.04 1.22 0.23 2dn5A2 TYR 61 H -0.27 0.10 -0.05 -0.55 8.29 7.52 2dn5A2 TYR 61 HA 0.01 0.07 0.31 -0.75 4.56 4.19 2dn5A2 TYR 61 HB2 0.02 0.05 0.03 -0.04 3.06 3.12 2dn5A2 TYR 61 HB3 0.03 -0.14 0.06 -0.04 2.98 2.89 2dn5A2 TYR 61 HD2 0.06 -0.04 0.04 -0.04 7.15 7.17 2dn5A2 TYR 61 HE2 0.18 0.01 -0.12 -0.04 6.85 6.87 2dn5A2 ASP 62 H 0.18 0.03 0.22 -0.55 8.40 8.29 2dn5A2 ASP 62 HA 0.04 0.38 0.98 -0.75 4.63 5.28 2dn5A2 ASP 62 HB2 0.03 -0.22 0.08 -0.04 2.71 2.56 2dn5A2 ASP 62 HB3 0.03 0.16 0.15 -0.04 2.70 3.00 2dn5A2 ILE 63 H -0.04 0.27 0.17 -0.55 8.25 8.10 2dn5A2 ILE 63 HA -0.02 0.04 0.34 -0.75 4.18 3.79 2dn5A2 ILE 63 HB -0.09 0.05 0.20 -0.04 1.89 2.00 2dn5A2 ILE 63 HG12 -0.04 -0.02 0.13 -0.04 1.49 1.52 2dn5A2 ILE 63 HG13 -0.04 0.01 0.10 -0.04 1.21 1.24 2dn5A2 ILE 63 HG23 -0.33 -0.01 -0.09 -0.04 0.93 0.47 2dn5A2 ILE 63 HD13 -0.06 0.02 0.04 -0.04 0.88 0.84 2dn5A2 HIS 64 H -0.06 0.01 -0.50 -0.55 8.41 7.31 2dn5A2 HIS 64 HA -0.00 0.14 0.49 -0.75 4.63 4.51 2dn5A2 HIS 64 HB2 0.01 -0.08 0.14 -0.04 3.26 3.29 2dn5A2 HIS 64 HB3 -0.00 0.11 0.03 -0.04 3.20 3.29 2dn5A2 HIS 64 HD2 0.01 0.02 0.03 -0.04 6.97 6.99 2dn5A2 HIS 64 HE1 0.00 0.04 -0.01 -0.04 7.75 7.73 2dn5A2 ARG 65 H 0.12 0.05 0.08 -0.55 8.46 8.16 2dn5A2 ARG 65 HA -0.04 0.11 0.36 -0.75 4.34 4.00 2dn5A2 ARG 65 HB2 0.06 -0.25 0.22 -0.04 1.90 1.89 2dn5A2 ARG 65 HB3 -0.34 0.11 0.05 -0.04 1.80 1.58 2dn5A2 ARG 65 HG2 0.02 0.13 0.11 -0.04 1.67 1.88 2dn5A2 ARG 65 HG3 0.10 -0.10 0.17 -0.04 1.67 1.80 2dn5A2 ARG 65 HD2 0.27 -0.07 0.07 -0.04 3.22 3.46 2dn5A2 ARG 65 HD3 0.12 0.06 0.05 -0.04 3.22 3.40 2dn5A2 LEU 66 H 0.03 0.80 -0.26 -0.55 8.37 8.39 2dn5A2 LEU 66 HA -0.03 0.02 0.30 -0.75 4.35 3.89 2dn5A2 LEU 66 HB2 0.03 0.07 -0.11 -0.04 1.64 1.59 2dn5A2 LEU 66 HB3 0.03 -0.11 -0.12 -0.04 1.64 1.40 2dn5A2 LEU 66 HG 0.15 -0.04 -0.35 -0.04 1.64 1.36 2dn5A2 LEU 66 HD13 0.05 -0.02 -0.21 -0.04 0.93 0.71 2dn5A2 LEU 66 HD23 0.19 0.05 -0.03 -0.04 0.89 1.05 2dn5A2 GLU 67 H 0.02 0.45 -0.25 -0.55 8.60 8.27 2dn5A2 GLU 67 HA -0.01 -0.01 0.50 -0.75 4.29 4.02 2dn5A2 GLU 67 HB2 0.06 0.14 0.36 -0.04 2.09 2.60 2dn5A2 GLU 67 HB3 0.03 -0.05 0.03 -0.04 1.99 1.96 2dn5A2 GLU 67 HG2 0.01 -0.13 0.06 -0.04 2.34 2.24 2dn5A2 GLU 67 HG3 0.02 0.03 0.12 -0.04 2.34 2.47 2dn5A2 LYS 68 H 0.00 0.78 0.10 -0.55 8.42 8.75 2dn5A2 LYS 68 HA -0.02 0.01 0.35 -0.75 4.32 3.91 2dn5A2 LYS 68 HB2 -0.05 0.01 0.12 -0.04 1.87 1.91 2dn5A2 LYS 68 HB3 -0.04 0.01 0.01 -0.04 1.79 1.73 2dn5A2 LYS 68 HG2 0.01 -0.03 0.02 -0.04 1.46 1.41 2dn5A2 LYS 68 HG3 0.01 -0.14 -0.36 -0.04 1.46 0.92 2dn5A2 LYS 68 HD2 -0.04 0.09 -0.05 -0.04 1.69 1.65 2dn5A2 LYS 68 HD3 -0.04 0.00 -0.01 -0.04 1.68 1.60 2dn5A2 LYS 68 HE2 -0.10 -0.09 -0.05 -0.04 2.99 2.70 2dn5A2 LYS 68 HE3 -0.09 0.04 -0.02 -0.04 2.99 2.87 2dn5A2 ILE 69 H -0.10 0.81 -0.04 -0.55 8.25 8.37 2dn5A2 ILE 69 HA -0.08 0.04 0.34 -0.75 4.18 3.73 2dn5A2 ILE 69 HB -0.17 0.08 0.11 -0.04 1.89 1.87 2dn5A2 ILE 69 HG12 -0.12 0.02 0.02 -0.04 1.49 1.38 2dn5A2 ILE 69 HG13 -0.19 -0.05 0.08 -0.04 1.21 1.01 2dn5A2 ILE 69 HG23 -0.26 -0.02 -0.11 -0.04 0.93 0.51 2dn5A2 ILE 69 HD13 -0.77 -0.07 -0.12 -0.04 0.88 -0.12 2dn5A2 LEU 70 H -0.07 0.46 -0.22 -0.55 8.37 7.99 2dn5A2 LEU 70 HA -0.07 -0.02 0.40 -0.75 4.35 3.91 2dn5A2 LEU 70 HB2 -0.03 0.14 0.27 -0.04 1.64 1.99 2dn5A2 LEU 70 HB3 -0.02 -0.06 0.06 -0.04 1.64 1.57 2dn5A2 LEU 70 HG -0.06 -0.01 0.04 -0.04 1.64 1.58 2dn5A2 LEU 70 HD13 -0.01 -0.05 0.01 -0.04 0.93 0.84 2dn5A2 LEU 70 HD23 -0.04 -0.02 -0.07 -0.04 0.89 0.72 2dn5A2 LYS 71 H -0.03 0.55 -0.36 -0.55 8.42 8.03 2dn5A2 LYS 71 HA -0.00 -0.01 0.55 -0.75 4.32 4.11 2dn5A2 LYS 71 HB2 -0.01 0.06 0.15 -0.04 1.87 2.03 2dn5A2 LYS 71 HB3 -0.00 -0.05 0.04 -0.04 1.79 1.74 2dn5A2 LYS 71 HG2 0.01 -0.02 0.10 -0.04 1.46 1.50 2dn5A2 LYS 71 HG3 0.00 -0.03 -0.01 -0.04 1.46 1.38 2dn5A2 LYS 71 HD2 0.00 -0.05 -0.02 -0.04 1.69 1.58 2dn5A2 LYS 71 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.60 2dn5A2 LYS 71 HE2 0.00 0.03 0.02 -0.04 2.99 3.00 2dn5A2 LYS 71 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 2dn5A2 ALA 72 H -0.02 0.52 -0.27 -0.55 8.40 8.09 2dn5A2 ALA 72 HA 0.10 0.09 0.91 -0.75 4.34 4.68 2dn5A2 ALA 72 HB3 0.01 0.02 0.04 -0.04 1.41 1.43 2dn5A2 ARG 73 H -0.01 0.33 -0.43 -0.55 8.46 7.80 2dn5A2 ARG 73 HA -0.06 0.05 0.38 -0.75 4.34 3.95 2dn5A2 ARG 73 HB2 -0.05 -0.06 0.06 -0.04 1.90 1.81 2dn5A2 ARG 73 HB3 -0.05 0.04 0.19 -0.04 1.80 1.94 2dn5A2 ARG 73 HG2 -0.01 0.04 0.07 -0.04 1.67 1.72 2dn5A2 ARG 73 HG3 -0.02 0.02 -0.26 -0.04 1.67 1.37 2dn5A2 ARG 73 HD2 -0.02 -0.06 -0.01 -0.04 3.22 3.09 2dn5A2 ARG 73 HD3 -0.02 0.05 0.08 -0.04 3.22 3.29 2dn5A2 GLU 74 H -0.00 0.08 -0.24 -0.55 8.60 7.89 2dn5A2 GLU 74 HA -0.04 0.14 0.50 -0.75 4.29 4.15 2dn5A2 GLU 74 HB2 -0.06 -0.01 0.04 -0.04 2.09 2.01 2dn5A2 GLU 74 HB3 -0.12 0.02 -0.02 -0.04 1.99 1.83 2dn5A2 GLU 74 HG2 -0.03 0.00 -0.07 -0.04 2.34 2.20 2dn5A2 GLU 74 HG3 -0.03 -0.00 0.01 -0.04 2.34 2.27 2dn5A2 HIS 75 H 0.09 -0.05 -0.34 -0.55 8.41 7.57 2dn5A2 HIS 75 HA -0.01 0.05 0.49 -0.75 4.63 4.40 2dn5A2 HIS 75 HB2 -0.01 -0.01 0.17 -0.04 3.26 3.37 2dn5A2 HIS 75 HB3 -0.00 0.04 0.07 -0.04 3.20 3.26 2dn5A2 HIS 75 HD2 -0.01 0.02 0.05 -0.04 6.97 6.99 2dn5A2 HIS 75 HE1 -0.00 -0.04 -0.00 -0.04 7.75 7.66 2dn5A2 VAL 76 H 0.07 0.72 -0.08 -0.55 8.24 8.39 2dn5A2 VAL 76 HA 0.06 0.01 0.52 -0.75 4.13 3.96 2dn5A2 VAL 76 HB -0.01 0.12 0.08 -0.04 2.12 2.27 2dn5A2 VAL 76 HG13 0.06 -0.05 -0.20 -0.04 0.97 0.74 2dn5A2 VAL 76 HG23 0.01 -0.02 -0.14 -0.04 0.95 0.76 2dn5A2 ARG 77 H 0.04 0.87 0.39 -0.55 8.46 9.21 2dn5A2 ARG 77 HA 0.03 0.12 0.78 -0.75 4.34 4.52 2dn5A2 ARG 77 HB2 0.02 0.19 -0.12 -0.04 1.90 1.95 2dn5A2 ARG 77 HB3 0.02 -0.13 -0.05 -0.04 1.80 1.61 2dn5A2 ARG 77 HG2 0.01 -0.11 -0.25 -0.04 1.67 1.27 2dn5A2 ARG 77 HG3 0.01 0.07 -0.08 -0.04 1.67 1.63 2dn5A2 ARG 77 HD2 0.00 0.01 -0.01 -0.04 3.22 3.18 2dn5A2 ARG 77 HD3 0.00 0.08 -0.01 -0.04 3.22 3.25 2dn5A2 MET 78 H 0.03 0.20 0.14 -0.55 8.47 8.30 2dn5A2 MET 78 HA -0.02 0.36 1.15 -0.75 4.52 5.25 2dn5A2 MET 78 HB2 0.08 0.02 -0.08 -0.04 2.15 2.12 2dn5A2 MET 78 HB3 0.09 -0.02 -0.10 -0.04 2.03 1.95 2dn5A2 MET 78 HG2 -0.00 0.04 -0.05 -0.04 2.63 2.58 2dn5A2 MET 78 HG3 0.10 -0.05 -0.21 -0.04 2.56 2.35 2dn5A2 MET 78 HE3 0.32 0.02 -0.00 -0.04 2.10 2.40 2dn5A2 VAL 79 H -0.02 0.67 0.31 -0.55 8.24 8.65 2dn5A2 VAL 79 HA -0.01 0.20 0.89 -0.75 4.13 4.46 2dn5A2 VAL 79 HB -0.01 -0.08 0.05 -0.04 2.12 2.03 2dn5A2 VAL 79 HG13 -0.01 0.01 -0.14 -0.04 0.97 0.79 2dn5A2 VAL 79 HG23 -0.01 0.07 -0.39 -0.04 0.95 0.59 2dn5A2 ILE 80 H -0.02 0.28 0.07 -0.55 8.25 8.03 2dn5A2 ILE 80 HA 0.01 -0.01 0.54 -0.75 4.18 3.97 2dn5A2 ILE 80 HB -0.03 0.06 0.14 -0.04 1.89 2.02 2dn5A2 ILE 80 HG12 -0.05 -0.02 -0.08 -0.04 1.49 1.31 2dn5A2 ILE 80 HG13 -0.09 0.12 -0.13 -0.04 1.21 1.06 2dn5A2 ILE 80 HG23 -0.02 0.01 -0.17 -0.04 0.93 0.71 2dn5A2 ILE 80 HD13 -0.10 -0.01 -0.12 -0.04 0.88 0.60 2dn5A2 ILE 81 H 0.01 0.10 0.19 -0.55 8.25 8.00 2dn5A2 ILE 81 HA -0.00 0.05 0.38 -0.75 4.18 3.85 2dn5A2 ILE 81 HB 0.01 -0.08 -0.43 -0.04 1.89 1.34 2dn5A2 ILE 81 HG12 -0.01 0.01 -0.06 -0.04 1.49 1.40 2dn5A2 ILE 81 HG13 -0.00 0.02 -0.15 -0.04 1.21 1.04 2dn5A2 ILE 81 HG23 0.00 0.00 -0.18 -0.04 0.93 0.71 2dn5A2 ILE 81 HD13 -0.01 -0.01 -0.14 -0.04 0.88 0.68 2dn5A2 ASN 82 H 0.01 0.47 -0.07 -0.55 8.53 8.39 2dn5A2 ASN 82 HA 0.00 0.12 0.90 -0.75 4.76 5.03 2dn5A2 ASN 82 HB2 0.01 0.09 -0.00 -0.04 2.88 2.94 2dn5A2 ASN 82 HB3 0.01 0.00 0.18 -0.04 2.79 2.95 2dn5A2 ASN 82 HD21 0.00 0.06 -0.07 -0.04 7.03 6.98 2dn5A2 ASN 82 HD22 0.00 -0.08 0.03 -0.04 7.74 7.65 2dn5A2 GLN 83 H -0.00 0.13 0.01 -0.55 8.47 8.06 2dn5A2 GLN 83 HA -0.00 -0.03 0.30 -0.75 4.36 3.86 2dn5A2 GLN 83 HB2 -0.01 -0.00 0.08 -0.04 2.15 2.18 2dn5A2 GLN 83 HB3 -0.01 -0.00 -0.10 -0.04 2.02 1.87 2dn5A2 GLN 83 HG2 -0.03 -0.01 -0.00 -0.04 2.40 2.32 2dn5A2 GLN 83 HG3 -0.02 0.02 0.01 -0.04 2.39 2.35 2dn5A2 GLN 83 HE21 -0.02 0.00 0.00 -0.04 6.97 6.91 2dn5A2 GLN 83 HE22 -0.02 -0.01 0.01 -0.04 7.69 7.63 2dn5A2 SER 84 H 0.01 -0.03 0.15 -0.55 8.46 8.04 2dn5A2 SER 84 HA 0.02 0.26 1.03 -0.75 4.49 5.04 2dn5A2 SER 84 HB2 0.05 0.01 0.10 -0.04 3.95 4.06 2dn5A2 SER 84 HB3 0.04 -0.01 0.07 -0.04 3.93 3.99 2dn5A2 GLY 85 H 0.03 0.09 0.09 -0.55 8.43 8.10 2dn5A2 GLY 85 HA2 0.01 0.11 0.49 -0.51 4.01 4.10 2dn5A2 GLY 85 HA3 0.02 0.05 0.36 -0.51 4.01 3.93 2dn5A2 PRO 86 HA -0.03 0.14 0.52 -0.51 4.44 4.56 2dn5A2 PRO 86 HB2 -0.02 -0.01 0.04 -0.04 2.28 2.26 2dn5A2 PRO 86 HB3 -0.04 0.08 0.10 -0.04 2.02 2.12 2dn5A2 PRO 86 HG2 -0.01 0.03 0.00 -0.04 2.03 2.02 2dn5A2 PRO 86 HG3 -0.02 0.06 0.04 -0.04 2.03 2.07 2dn5A2 PRO 86 HD2 0.00 0.12 0.15 -0.04 3.68 3.91 2dn5A2 PRO 86 HD3 -0.01 0.12 0.10 -0.04 3.65 3.82 2dn5A2 SER 87 H -0.01 0.21 0.05 -0.55 8.46 8.17 2dn5A2 SER 87 HA 0.01 0.04 0.47 -0.75 4.49 4.27 2dn5A2 SER 87 HB2 0.03 -0.06 -0.01 -0.04 3.95 3.87 2dn5A2 SER 87 HB3 0.04 0.19 -0.03 -0.04 3.93 4.09 2dn5A2 SER 88 H 0.01 0.21 0.00 -0.55 8.46 8.13 2dn5A2 SER 88 HA 0.01 0.03 0.42 -0.75 4.49 4.20 2dn5A2 SER 88 HB2 0.00 0.01 0.08 -0.04 3.95 4.00 2dn5A2 SER 88 HB3 -0.00 0.21 -0.17 -0.04 3.93 3.93 2dn5A2 GLY 89 H 0.01 0.18 0.03 -0.55 8.43 8.10 2dn5A2 GLY 89 HA2 0.01 0.06 0.20 -0.51 4.01 3.76 2dn5A2 GLY 89 HA3 0.00 0.14 0.26 -0.51 4.01 3.90