============================================================================= 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 -3.453 -2.503 -0.859 -99.200 -91.000 TYR 20 0.840 0.782 -11.683 0.675 -99.200 -91.000 TYR 34 0.840 -2.854 -7.228 -4.972 -99.200 -91.000 PHE 55 1.000 -7.081 -7.156 -0.550 -99.200 -91.000 TYR 61 0.840 -7.425 0.461 -4.684 -99.200 -91.000 HIS 64 0.900 -11.086 12.131 -2.541 -99.200 -91.000 HIS 75 0.900 -6.699 2.920 11.913 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dn5A20 GLY 1 HA2 0.02 -0.08 0.20 -0.51 4.01 3.63 2dn5A20 GLY 1 HA3 0.00 0.01 0.08 -0.51 4.01 3.60 2dn5A20 SER 2 H 0.02 0.08 0.05 -0.55 8.46 8.06 2dn5A20 SER 2 HA 0.01 0.16 0.73 -0.75 4.49 4.64 2dn5A20 SER 2 HB2 0.02 -0.03 0.03 -0.04 3.95 3.92 2dn5A20 SER 2 HB3 0.01 -0.05 0.08 -0.04 3.93 3.94 2dn5A20 SER 3 H 0.01 0.22 0.10 -0.55 8.46 8.23 2dn5A20 SER 3 HA 0.00 0.12 0.57 -0.75 4.49 4.44 2dn5A20 SER 3 HB2 0.00 -0.02 0.23 -0.04 3.95 4.12 2dn5A20 SER 3 HB3 0.00 0.00 0.09 -0.04 3.93 3.98 2dn5A20 GLY 4 H 0.01 0.51 0.10 -0.55 8.43 8.50 2dn5A20 GLY 4 HA2 0.00 0.04 0.27 -0.51 4.01 3.82 2dn5A20 GLY 4 HA3 0.00 0.05 0.45 -0.51 4.01 4.01 2dn5A20 SER 5 H 0.01 0.14 0.10 -0.55 8.46 8.16 2dn5A20 SER 5 HA 0.01 0.10 0.53 -0.75 4.49 4.37 2dn5A20 SER 5 HB2 0.00 0.01 0.16 -0.04 3.95 4.08 2dn5A20 SER 5 HB3 0.01 -0.03 -0.04 -0.04 3.93 3.82 2dn5A20 SER 6 H 0.01 0.25 0.16 -0.55 8.46 8.33 2dn5A20 SER 6 HA 0.01 0.14 0.96 -0.75 4.49 4.85 2dn5A20 SER 6 HB2 0.02 -0.16 0.02 -0.04 3.95 3.79 2dn5A20 SER 6 HB3 0.01 0.13 -0.07 -0.04 3.93 3.96 2dn5A20 GLY 7 H 0.01 0.18 0.09 -0.55 8.43 8.16 2dn5A20 GLY 7 HA2 0.01 0.19 0.69 -0.51 4.01 4.39 2dn5A20 GLY 7 HA3 0.01 0.12 0.31 -0.51 4.01 3.94 2dn5A20 LEU 8 H 0.01 0.11 0.09 -0.55 8.37 8.04 2dn5A20 LEU 8 HA 0.00 0.12 0.31 -0.75 4.35 4.03 2dn5A20 LEU 8 HB2 0.01 -0.06 0.03 -0.04 1.64 1.58 2dn5A20 LEU 8 HB3 0.00 0.13 -0.08 -0.04 1.64 1.66 2dn5A20 LEU 8 HG -0.00 -0.10 0.10 -0.04 1.64 1.59 2dn5A20 LEU 8 HD13 -0.01 0.02 -0.01 -0.04 0.93 0.89 2dn5A20 LEU 8 HD23 -0.02 0.03 -0.02 -0.04 0.89 0.85 2dn5A20 ARG 9 H 0.03 -0.00 -0.50 -0.55 8.46 7.43 2dn5A20 ARG 9 HA 0.07 0.09 0.27 -0.75 4.34 4.02 2dn5A20 ARG 9 HB2 0.04 -0.02 -0.00 -0.04 1.90 1.87 2dn5A20 ARG 9 HB3 0.03 0.06 -0.02 -0.04 1.80 1.83 2dn5A20 ARG 9 HG2 0.03 0.03 -0.07 -0.04 1.67 1.62 2dn5A20 ARG 9 HG3 0.05 -0.03 -0.28 -0.04 1.67 1.37 2dn5A20 ARG 9 HD2 0.04 0.09 -0.07 -0.04 3.22 3.24 2dn5A20 ARG 9 HD3 0.06 -0.04 0.01 -0.04 3.22 3.22 2dn5A20 GLU 10 H 0.03 0.22 -0.13 -0.55 8.60 8.18 2dn5A20 GLU 10 HA 0.05 0.00 0.41 -0.75 4.29 4.00 2dn5A20 GLU 10 HB2 0.02 0.09 0.24 -0.04 2.09 2.40 2dn5A20 GLU 10 HB3 0.02 0.01 -0.01 -0.04 1.99 1.97 2dn5A20 GLU 10 HG2 0.03 -0.04 0.06 -0.04 2.34 2.36 2dn5A20 GLU 10 HG3 0.02 0.04 0.09 -0.04 2.34 2.45 2dn5A20 GLN 11 H 0.02 0.59 -0.06 -0.55 8.47 8.47 2dn5A20 GLN 11 HA 0.01 -0.01 0.30 -0.75 4.36 3.90 2dn5A20 GLN 11 HB2 -0.01 0.12 0.10 -0.04 2.15 2.33 2dn5A20 GLN 11 HB3 -0.01 0.01 0.03 -0.04 2.02 2.01 2dn5A20 GLN 11 HG2 0.00 -0.03 -0.00 -0.04 2.40 2.33 2dn5A20 GLN 11 HG3 0.00 -0.02 -0.39 -0.04 2.39 1.95 2dn5A20 GLN 11 HE21 -0.00 -0.15 -0.16 -0.04 6.97 6.61 2dn5A20 GLN 11 HE22 -0.01 0.04 -0.05 -0.04 7.69 7.63 2dn5A20 VAL 12 H 0.02 0.57 -0.46 -0.55 8.24 7.82 2dn5A20 VAL 12 HA -0.12 0.04 0.55 -0.75 4.13 3.84 2dn5A20 VAL 12 HB 0.09 0.24 0.26 -0.04 2.12 2.66 2dn5A20 VAL 12 HG13 0.06 -0.03 -0.08 -0.04 0.97 0.88 2dn5A20 VAL 12 HG23 -0.04 0.02 0.04 -0.04 0.95 0.94 2dn5A20 LYS 13 H 0.10 0.53 0.20 -0.55 8.42 8.69 2dn5A20 LYS 13 HA 0.27 -0.06 0.39 -0.75 4.32 4.17 2dn5A20 LYS 13 HB2 0.08 0.09 0.25 -0.04 1.87 2.26 2dn5A20 LYS 13 HB3 0.11 -0.04 0.03 -0.04 1.79 1.84 2dn5A20 LYS 13 HG2 0.11 -0.06 0.05 -0.04 1.46 1.52 2dn5A20 LYS 13 HG3 0.13 0.01 0.06 -0.04 1.46 1.62 2dn5A20 LYS 13 HD2 0.05 -0.02 -0.20 -0.04 1.69 1.48 2dn5A20 LYS 13 HD3 0.05 -0.02 -0.04 -0.04 1.68 1.64 2dn5A20 LYS 13 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.90 2dn5A20 LYS 13 HE3 0.03 0.00 -0.03 -0.04 2.99 2.95 2dn5A20 GLU 14 H 0.06 0.63 -0.34 -0.55 8.60 8.40 2dn5A20 GLU 14 HA 0.07 0.00 0.40 -0.75 4.29 4.01 2dn5A20 GLU 14 HB2 0.02 0.16 0.03 -0.04 2.09 2.26 2dn5A20 GLU 14 HB3 0.03 -0.02 -0.01 -0.04 1.99 1.95 2dn5A20 GLU 14 HG2 0.05 -0.05 -0.07 -0.04 2.34 2.22 2dn5A20 GLU 14 HG3 0.03 0.01 -0.12 -0.04 2.34 2.22 2dn5A20 LEU 15 H -0.01 0.36 -0.17 -0.55 8.37 8.01 2dn5A20 LEU 15 HA -0.02 0.02 0.46 -0.75 4.35 4.06 2dn5A20 LEU 15 HB2 -0.11 0.00 0.17 -0.04 1.64 1.67 2dn5A20 LEU 15 HB3 -0.20 0.07 0.41 -0.04 1.64 1.88 2dn5A20 LEU 15 HG -0.36 -0.02 -0.24 -0.04 1.64 0.98 2dn5A20 LEU 15 HD13 -0.08 -0.02 0.03 -0.04 0.93 0.82 2dn5A20 LEU 15 HD23 -0.48 -0.00 -0.07 -0.04 0.89 0.30 2dn5A20 PHE 16 H -0.09 0.49 0.06 -0.55 8.34 8.24 2dn5A20 PHE 16 HA 0.14 0.03 0.31 -0.75 4.62 4.35 2dn5A20 PHE 16 HB2 0.19 0.07 0.08 -0.04 3.15 3.45 2dn5A20 PHE 16 HB3 0.23 -0.05 -0.05 -0.04 3.06 3.15 2dn5A20 PHE 16 HD2 0.23 -0.02 -0.06 -0.04 7.28 7.39 2dn5A20 PHE 16 HE2 0.32 -0.02 -0.05 -0.04 7.38 7.59 2dn5A20 PHE 16 HZ 0.17 0.02 -0.03 -0.04 7.32 7.43 2dn5A20 ASN 17 H 0.21 0.38 -0.52 -0.55 8.53 8.05 2dn5A20 ASN 17 HA 0.12 0.21 0.41 -0.75 4.76 4.75 2dn5A20 ASN 17 HB2 0.10 0.09 0.07 -0.04 2.88 3.10 2dn5A20 ASN 17 HB3 0.10 -0.17 -0.39 -0.04 2.79 2.29 2dn5A20 ASN 17 HD21 0.07 -0.02 -0.19 -0.04 7.03 6.85 2dn5A20 ASN 17 HD22 0.08 -0.10 -0.06 -0.04 7.74 7.62 2dn5A20 GLU 18 H 0.09 0.82 -0.01 -0.55 8.60 8.95 2dn5A20 GLU 18 HA 0.07 -0.13 0.42 -0.75 4.29 3.89 2dn5A20 GLU 18 HB2 0.04 0.14 0.28 -0.04 2.09 2.51 2dn5A20 GLU 18 HB3 0.03 -0.07 0.01 -0.04 1.99 1.92 2dn5A20 GLU 18 HG2 0.05 -0.07 0.10 -0.04 2.34 2.37 2dn5A20 GLU 18 HG3 0.03 -0.08 -0.11 -0.04 2.34 2.13 2dn5A20 LYS 19 H 0.11 0.70 -0.08 -0.55 8.42 8.59 2dn5A20 LYS 19 HA 0.06 0.05 0.39 -0.75 4.32 4.07 2dn5A20 LYS 19 HB2 0.18 0.06 0.07 -0.04 1.87 2.14 2dn5A20 LYS 19 HB3 0.10 -0.11 -0.05 -0.04 1.79 1.69 2dn5A20 LYS 19 HG2 0.05 0.06 -0.02 -0.04 1.46 1.51 2dn5A20 LYS 19 HG3 0.07 -0.07 -0.17 -0.04 1.46 1.26 2dn5A20 LYS 19 HD2 0.04 0.02 -0.11 -0.04 1.69 1.59 2dn5A20 LYS 19 HD3 0.03 -0.12 0.02 -0.04 1.68 1.57 2dn5A20 LYS 19 HE2 0.00 -0.18 0.00 -0.04 2.99 2.77 2dn5A20 LYS 19 HE3 0.00 0.22 0.06 -0.04 2.99 3.24 2dn5A20 TYR 20 H 0.26 0.58 -0.13 -0.55 8.29 8.45 2dn5A20 TYR 20 HA 0.02 -0.06 0.31 -0.75 4.56 4.08 2dn5A20 TYR 20 HB2 0.05 0.16 0.19 -0.04 3.06 3.43 2dn5A20 TYR 20 HB3 0.02 0.15 0.18 -0.04 2.98 3.29 2dn5A20 TYR 20 HD2 -0.00 -0.03 -0.11 -0.04 7.15 6.97 2dn5A20 TYR 20 HE2 -0.03 -0.07 -0.05 -0.04 6.85 6.66 2dn5A20 GLY 21 H 0.14 0.52 -0.13 -0.55 8.43 8.42 2dn5A20 GLY 21 HA2 -0.01 -0.07 0.41 -0.51 4.01 3.82 2dn5A20 GLY 21 HA3 0.04 0.25 0.38 -0.51 4.01 4.18 2dn5A20 GLU 22 H 0.03 0.55 -0.04 -0.55 8.60 8.59 2dn5A20 GLU 22 HA -0.01 0.16 0.40 -0.75 4.29 4.10 2dn5A20 GLU 22 HB2 0.01 0.06 0.16 -0.04 2.09 2.29 2dn5A20 GLU 22 HB3 0.00 -0.05 0.07 -0.04 1.99 1.96 2dn5A20 GLU 22 HG2 0.01 -0.06 -0.01 -0.04 2.34 2.24 2dn5A20 GLU 22 HG3 0.02 0.20 0.01 -0.04 2.34 2.53 2dn5A20 ALA 23 H -0.00 0.84 -0.07 -0.55 8.40 8.62 2dn5A20 ALA 23 HA -0.03 0.04 0.47 -0.75 4.34 4.07 2dn5A20 ALA 23 HB3 -0.02 0.07 -0.06 -0.04 1.41 1.35 2dn5A20 LEU 24 H -0.13 0.67 -0.16 -0.55 8.37 8.20 2dn5A20 LEU 24 HA -0.14 -0.01 0.46 -0.75 4.35 3.90 2dn5A20 LEU 24 HB2 -0.14 0.11 0.19 -0.04 1.64 1.76 2dn5A20 LEU 24 HB3 -0.13 -0.11 0.11 -0.04 1.64 1.47 2dn5A20 LEU 24 HG -0.53 0.01 -0.01 -0.04 1.64 1.07 2dn5A20 LEU 24 HD13 -0.63 -0.04 -0.23 -0.04 0.93 -0.01 2dn5A20 LEU 24 HD23 -0.27 -0.03 -0.03 -0.04 0.89 0.51 2dn5A20 GLY 25 H -0.05 0.40 -0.82 -0.55 8.43 7.42 2dn5A20 GLY 25 HA2 -0.03 0.08 0.35 -0.51 4.01 3.91 2dn5A20 GLY 25 HA3 -0.03 -0.02 0.55 -0.51 4.01 4.00 2dn5A20 LEU 26 H -0.04 0.51 -0.08 -0.55 8.37 8.22 2dn5A20 LEU 26 HA -0.02 0.14 0.69 -0.75 4.35 4.41 2dn5A20 LEU 26 HB2 -0.01 0.04 0.04 -0.04 1.64 1.67 2dn5A20 LEU 26 HB3 -0.01 -0.15 0.12 -0.04 1.64 1.56 2dn5A20 LEU 26 HG -0.06 0.08 -0.13 -0.04 1.64 1.50 2dn5A20 LEU 26 HD13 -0.03 -0.03 -0.03 -0.04 0.93 0.80 2dn5A20 LEU 26 HD23 -0.03 0.06 -0.18 -0.04 0.89 0.69 2dn5A20 ASN 27 H -0.00 0.10 0.08 -0.55 8.53 8.16 2dn5A20 ASN 27 HA -0.00 0.28 0.88 -0.75 4.76 5.17 2dn5A20 ASN 27 HB2 0.00 -0.01 0.17 -0.04 2.88 3.00 2dn5A20 ASN 27 HB3 -0.00 0.05 -0.02 -0.04 2.79 2.78 2dn5A20 ASN 27 HD21 -0.00 0.05 -0.01 -0.04 7.03 7.02 2dn5A20 ASN 27 HD22 -0.00 -0.02 -0.01 -0.04 7.74 7.67 2dn5A20 ARG 28 H 0.01 0.17 -0.13 -0.55 8.46 7.96 2dn5A20 ARG 28 HA 0.02 0.23 0.83 -0.75 4.34 4.66 2dn5A20 ARG 28 HB2 0.02 0.10 -0.02 -0.04 1.90 1.96 2dn5A20 ARG 28 HB3 0.01 0.03 -0.07 -0.04 1.80 1.73 2dn5A20 ARG 28 HG2 0.01 -0.05 -0.08 -0.04 1.67 1.51 2dn5A20 ARG 28 HG3 0.01 -0.05 0.02 -0.04 1.67 1.61 2dn5A20 ARG 28 HD2 0.02 -0.01 -0.16 -0.04 3.22 3.03 2dn5A20 ARG 28 HD3 0.02 0.06 -0.11 -0.04 3.22 3.15 2dn5A20 PRO 29 HA 0.07 0.17 0.52 -0.51 4.44 4.69 2dn5A20 PRO 29 HB2 0.06 -0.02 -0.17 -0.04 2.28 2.11 2dn5A20 PRO 29 HB3 0.05 0.06 -0.03 -0.04 2.02 2.06 2dn5A20 PRO 29 HG2 0.04 -0.02 0.06 -0.04 2.03 2.07 2dn5A20 PRO 29 HG3 0.03 0.05 0.05 -0.04 2.03 2.12 2dn5A20 PRO 29 HD2 0.03 0.06 0.19 -0.04 3.68 3.92 2dn5A20 PRO 29 HD3 0.02 0.18 0.18 -0.04 3.65 3.99 2dn5A20 VAL 30 H 0.14 0.55 0.25 -0.55 8.24 8.64 2dn5A20 VAL 30 HA 0.09 0.07 0.90 -0.75 4.13 4.44 2dn5A20 VAL 30 HB 0.20 0.03 0.01 -0.04 2.12 2.32 2dn5A20 VAL 30 HG13 0.18 -0.00 -0.06 -0.04 0.97 1.05 2dn5A20 VAL 30 HG23 0.05 0.05 -0.22 -0.04 0.95 0.78 2dn5A20 LEU 31 H 0.07 0.06 0.10 -0.55 8.37 8.05 2dn5A20 LEU 31 HA 0.00 0.04 0.36 -0.75 4.35 4.01 2dn5A20 LEU 31 HB2 0.01 0.05 0.10 -0.04 1.64 1.76 2dn5A20 LEU 31 HB3 -0.05 0.01 0.01 -0.04 1.64 1.57 2dn5A20 LEU 31 HG 0.04 -0.01 0.03 -0.04 1.64 1.67 2dn5A20 LEU 31 HD13 0.03 0.02 0.06 -0.04 0.93 0.99 2dn5A20 LEU 31 HD23 0.07 -0.01 0.05 -0.04 0.89 0.96 2dn5A20 VAL 32 H -0.31 0.10 0.14 -0.55 8.24 7.61 2dn5A20 VAL 32 HA -1.41 0.33 0.90 -0.75 4.13 3.21 2dn5A20 VAL 32 HB -1.19 -0.10 0.09 -0.04 2.12 0.88 2dn5A20 VAL 32 HG13 -0.76 -0.02 -0.23 -0.04 0.97 -0.08 2dn5A20 VAL 32 HG23 -0.33 0.03 -0.26 -0.04 0.95 0.35 2dn5A20 PRO 33 HA -0.16 0.09 0.50 -0.51 4.44 4.36 2dn5A20 PRO 33 HB2 -0.03 -0.12 0.23 -0.04 2.28 2.32 2dn5A20 PRO 33 HB3 -0.04 0.12 0.07 -0.04 2.02 2.14 2dn5A20 PRO 33 HG2 0.07 -0.00 0.07 -0.04 2.03 2.13 2dn5A20 PRO 33 HG3 0.12 0.24 0.05 -0.04 2.03 2.40 2dn5A20 PRO 33 HD2 -0.72 0.11 0.08 -0.04 3.68 3.11 2dn5A20 PRO 33 HD3 -0.60 0.36 0.14 -0.04 3.65 3.51 2dn5A20 TYR 34 H -0.55 0.69 -0.04 -0.55 8.29 7.83 2dn5A20 TYR 34 HA -0.13 0.10 0.22 -0.75 4.56 4.00 2dn5A20 TYR 34 HB2 -0.16 -0.06 0.11 -0.04 3.06 2.91 2dn5A20 TYR 34 HB3 -0.25 0.01 -0.01 -0.04 2.98 2.69 2dn5A20 TYR 34 HD2 -0.38 0.00 0.01 -0.04 7.15 6.74 2dn5A20 TYR 34 HE2 -0.37 0.01 -0.02 -0.04 6.85 6.42 2dn5A20 LYS 35 H 0.06 0.10 -0.19 -0.55 8.42 7.83 2dn5A20 LYS 35 HA 0.01 0.06 0.34 -0.75 4.32 3.97 2dn5A20 LYS 35 HB2 0.01 -0.01 0.09 -0.04 1.87 1.92 2dn5A20 LYS 35 HB3 0.01 -0.00 0.02 -0.04 1.79 1.78 2dn5A20 LYS 35 HG2 0.00 0.02 -0.03 -0.04 1.46 1.41 2dn5A20 LYS 35 HG3 0.00 0.02 -0.04 -0.04 1.46 1.40 2dn5A20 LYS 35 HD2 -0.01 -0.02 0.05 -0.04 1.69 1.66 2dn5A20 LYS 35 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.65 2dn5A20 LYS 35 HE2 -0.01 0.02 0.00 -0.04 2.99 2.96 2dn5A20 LYS 35 HE3 -0.01 0.01 0.02 -0.04 2.99 2.96 2dn5A20 LEU 36 H -0.00 0.16 -0.31 -0.55 8.37 7.67 2dn5A20 LEU 36 HA 0.01 0.04 0.49 -0.75 4.35 4.14 2dn5A20 LEU 36 HB2 0.01 0.11 0.21 -0.04 1.64 1.94 2dn5A20 LEU 36 HB3 0.02 0.03 0.03 -0.04 1.64 1.68 2dn5A20 LEU 36 HG 0.01 -0.11 0.03 -0.04 1.64 1.52 2dn5A20 LEU 36 HD13 0.02 0.01 0.05 -0.04 0.93 0.98 2dn5A20 LEU 36 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 2dn5A20 ILE 37 H 0.02 0.47 0.06 -0.55 8.25 8.25 2dn5A20 ILE 37 HA 0.07 0.16 0.38 -0.75 4.18 4.03 2dn5A20 ILE 37 HB 0.09 -0.06 -0.01 -0.04 1.89 1.87 2dn5A20 ILE 37 HG12 0.12 -0.04 -0.01 -0.04 1.49 1.52 2dn5A20 ILE 37 HG13 0.06 -0.03 0.01 -0.04 1.21 1.21 2dn5A20 ILE 37 HG23 0.27 0.01 0.01 -0.04 0.93 1.19 2dn5A20 ILE 37 HD13 -0.06 -0.04 -0.28 -0.04 0.88 0.46 2dn5A20 ARG 38 H 0.03 0.47 -0.87 -0.55 8.46 7.54 2dn5A20 ARG 38 HA 0.03 -0.00 0.37 -0.75 4.34 3.99 2dn5A20 ARG 38 HB2 -0.00 0.02 0.00 -0.04 1.90 1.88 2dn5A20 ARG 38 HB3 0.00 0.10 0.21 -0.04 1.80 2.07 2dn5A20 ARG 38 HG2 -0.02 -0.07 -0.03 -0.04 1.67 1.51 2dn5A20 ARG 38 HG3 -0.00 0.02 -0.10 -0.04 1.67 1.54 2dn5A20 ARG 38 HD2 -0.06 -0.05 -0.04 -0.04 3.22 3.02 2dn5A20 ARG 38 HD3 -0.05 -0.06 -0.02 -0.04 3.22 3.04 2dn5A20 ASP 39 H 0.01 0.44 0.19 -0.55 8.40 8.49 2dn5A20 ASP 39 HA 0.01 -0.02 0.41 -0.75 4.63 4.28 2dn5A20 ASP 39 HB2 0.01 0.04 0.22 -0.04 2.71 2.93 2dn5A20 ASP 39 HB3 0.01 0.00 0.00 -0.04 2.70 2.68 2dn5A20 SER 40 H 0.03 0.76 -0.54 -0.55 8.46 8.16 2dn5A20 SER 40 HA 0.02 0.17 0.95 -0.75 4.49 4.88 2dn5A20 SER 40 HB2 0.02 -0.03 -0.13 -0.04 3.95 3.77 2dn5A20 SER 40 HB3 0.03 -0.01 -0.13 -0.04 3.93 3.78 2dn5A20 PRO 41 HA 0.06 0.27 0.64 -0.51 4.44 4.90 2dn5A20 PRO 41 HB2 0.03 -0.05 0.05 -0.04 2.28 2.28 2dn5A20 PRO 41 HB3 0.05 0.05 0.14 -0.04 2.02 2.22 2dn5A20 PRO 41 HG2 0.02 -0.04 0.04 -0.04 2.03 2.01 2dn5A20 PRO 41 HG3 0.03 0.04 0.06 -0.04 2.03 2.12 2dn5A20 PRO 41 HD2 0.02 -0.01 0.18 -0.04 3.68 3.84 2dn5A20 PRO 41 HD3 0.02 0.36 -0.18 -0.04 3.65 3.82 2dn5A20 ASP 42 H 0.03 0.13 -0.35 -0.55 8.40 7.65 2dn5A20 ASP 42 HA 0.02 0.21 0.81 -0.75 4.63 4.92 2dn5A20 ASP 42 HB2 0.02 0.00 0.10 -0.04 2.71 2.78 2dn5A20 ASP 42 HB3 0.01 0.01 0.13 -0.04 2.70 2.81 2dn5A20 ALA 43 H 0.04 0.24 -0.42 -0.55 8.40 7.71 2dn5A20 ALA 43 HA 0.03 0.18 0.88 -0.75 4.34 4.68 2dn5A20 ALA 43 HB3 0.05 0.01 -0.06 -0.04 1.41 1.36 2dn5A20 VAL 44 H 0.06 0.29 0.17 -0.55 8.24 8.20 2dn5A20 VAL 44 HA 0.03 0.00 0.98 -0.75 4.13 4.39 2dn5A20 VAL 44 HB 0.13 -0.04 -0.01 -0.04 2.12 2.16 2dn5A20 VAL 44 HG13 0.09 -0.00 -0.27 -0.04 0.97 0.75 2dn5A20 VAL 44 HG23 0.15 0.04 -0.28 -0.04 0.95 0.82 2dn5A20 GLU 45 H -0.01 1.07 0.41 -0.55 8.60 9.53 2dn5A20 GLU 45 HA -0.05 0.19 0.98 -0.75 4.29 4.65 2dn5A20 GLU 45 HB2 -0.02 0.00 0.05 -0.04 2.09 2.08 2dn5A20 GLU 45 HB3 -0.02 0.07 0.20 -0.04 1.99 2.20 2dn5A20 GLU 45 HG2 -0.05 0.07 -0.23 -0.04 2.34 2.09 2dn5A20 GLU 45 HG3 -0.02 -0.01 -0.05 -0.04 2.34 2.22 2dn5A20 VAL 46 H -0.17 0.23 0.23 -0.55 8.24 7.98 2dn5A20 VAL 46 HA -0.18 0.27 1.11 -0.75 4.13 4.58 2dn5A20 VAL 46 HB -0.79 -0.01 0.13 -0.04 2.12 1.40 2dn5A20 VAL 46 HG13 -0.31 -0.01 -0.11 -0.04 0.97 0.51 2dn5A20 VAL 46 HG23 -1.17 0.00 -0.28 -0.04 0.95 -0.53 2dn5A20 THR 47 H -0.04 0.78 0.41 -0.55 8.28 8.88 2dn5A20 THR 47 HA -0.00 0.11 0.73 -0.75 4.39 4.46 2dn5A20 THR 47 HB 0.01 -0.03 0.07 -0.04 4.32 4.33 2dn5A20 THR 47 HG23 -0.01 -0.01 -0.23 -0.04 1.22 0.93 2dn5A20 GLY 48 H 0.02 0.16 0.09 -0.55 8.43 8.16 2dn5A20 GLY 48 HA2 0.05 0.00 0.25 -0.51 4.01 3.80 2dn5A20 GLY 48 HA3 0.07 0.31 0.14 -0.51 4.01 4.03 2dn5A20 LEU 49 H 0.05 -0.04 -0.71 -0.55 8.37 7.13 2dn5A20 LEU 49 HA 0.05 0.05 0.22 -0.75 4.35 3.91 2dn5A20 LEU 49 HB2 0.08 -0.10 -0.09 -0.04 1.64 1.49 2dn5A20 LEU 49 HB3 0.08 0.24 -0.03 -0.04 1.64 1.89 2dn5A20 LEU 49 HG 0.20 -0.05 -0.10 -0.04 1.64 1.66 2dn5A20 LEU 49 HD13 0.34 0.07 -0.14 -0.04 0.93 1.16 2dn5A20 LEU 49 HD23 0.22 -0.00 -0.00 -0.04 0.89 1.06 2dn5A20 PRO 50 HA -0.03 0.10 0.52 -0.51 4.44 4.52 2dn5A20 PRO 50 HB2 -0.01 0.09 -0.12 -0.04 2.28 2.20 2dn5A20 PRO 50 HB3 -0.02 0.03 -0.08 -0.04 2.02 1.91 2dn5A20 PRO 50 HG2 -0.05 0.00 -0.02 -0.04 2.03 1.93 2dn5A20 PRO 50 HG3 -0.05 -0.07 -0.26 -0.04 2.03 1.61 2dn5A20 PRO 50 HD2 0.02 0.17 0.12 -0.04 3.68 3.95 2dn5A20 PRO 50 HD3 -0.00 0.11 0.12 -0.04 3.65 3.83 2dn5A20 ASP 51 H -0.02 0.09 0.12 -0.55 8.40 8.04 2dn5A20 ASP 51 HA 0.00 0.06 0.35 -0.75 4.63 4.29 2dn5A20 ASP 51 HB2 -0.01 -0.01 -0.01 -0.04 2.71 2.65 2dn5A20 ASP 51 HB3 -0.01 -0.01 0.06 -0.04 2.70 2.70 2dn5A20 ASP 52 H 0.01 0.11 0.15 -0.55 8.40 8.12 2dn5A20 ASP 52 HA 0.02 -0.01 0.30 -0.75 4.63 4.18 2dn5A20 ASP 52 HB2 0.01 -0.05 -0.45 -0.04 2.71 2.18 2dn5A20 ASP 52 HB3 0.01 0.06 0.29 -0.04 2.70 3.02 2dn5A20 ILE 53 H 0.03 0.19 -0.11 -0.55 8.25 7.81 2dn5A20 ILE 53 HA 0.05 0.06 0.64 -0.75 4.18 4.18 2dn5A20 ILE 53 HB 0.01 0.26 -0.09 -0.04 1.89 2.03 2dn5A20 ILE 53 HG12 0.02 0.01 0.06 -0.04 1.49 1.53 2dn5A20 ILE 53 HG13 0.01 0.12 -0.86 -0.04 1.21 0.45 2dn5A20 ILE 53 HG23 -0.06 0.03 -0.09 -0.04 0.93 0.77 2dn5A20 ILE 53 HD13 -0.03 -0.07 -0.06 -0.04 0.88 0.68 2dn5A20 PRO 54 HA 0.12 0.14 0.45 -0.51 4.44 4.64 2dn5A20 PRO 54 HB2 0.10 -0.02 0.03 -0.04 2.28 2.35 2dn5A20 PRO 54 HB3 0.08 0.05 0.06 -0.04 2.02 2.16 2dn5A20 PRO 54 HG2 0.12 0.02 -0.07 -0.04 2.03 2.05 2dn5A20 PRO 54 HG3 0.07 0.05 -0.01 -0.04 2.03 2.09 2dn5A20 PRO 54 HD2 0.14 0.07 0.10 -0.04 3.68 3.95 2dn5A20 PRO 54 HD3 0.08 0.14 0.02 -0.04 3.65 3.85 2dn5A20 PHE 55 H 0.21 0.18 0.04 -0.55 8.34 8.22 2dn5A20 PHE 55 HA 0.15 0.20 0.91 -0.75 4.62 5.12 2dn5A20 PHE 55 HB2 0.09 0.06 -0.07 -0.04 3.15 3.19 2dn5A20 PHE 55 HB3 0.05 -0.00 0.16 -0.04 3.06 3.23 2dn5A20 PHE 55 HD2 0.02 0.03 -0.01 -0.04 7.28 7.28 2dn5A20 PHE 55 HE2 -0.08 0.01 -0.10 -0.04 7.38 7.16 2dn5A20 PHE 55 HZ -0.08 -0.04 -0.15 -0.04 7.32 7.01 2dn5A20 ARG 56 H 0.10 0.29 -0.01 -0.55 8.46 8.29 2dn5A20 ARG 56 HA -0.58 0.20 0.75 -0.75 4.34 3.96 2dn5A20 ARG 56 HB2 -0.33 0.05 -0.13 -0.04 1.90 1.45 2dn5A20 ARG 56 HB3 -0.32 -0.07 0.06 -0.04 1.80 1.43 2dn5A20 ARG 56 HG2 -0.13 0.25 -0.70 -0.04 1.67 1.05 2dn5A20 ARG 56 HG3 -0.04 -0.05 -0.31 -0.04 1.67 1.23 2dn5A20 ARG 56 HD2 -0.14 -0.01 -0.06 -0.04 3.22 2.97 2dn5A20 ARG 56 HD3 -0.11 0.05 -0.04 -0.04 3.22 3.08 2dn5A20 ASN 57 H -0.61 0.11 0.07 -0.55 8.53 7.55 2dn5A20 ASN 57 HA -1.38 0.08 0.33 -0.75 4.76 3.03 2dn5A20 ASN 57 HB2 -0.49 0.03 0.12 -0.04 2.88 2.49 2dn5A20 ASN 57 HB3 -0.43 0.03 -0.11 -0.04 2.79 2.24 2dn5A20 ASN 57 HD21 -0.23 0.10 0.03 -0.04 7.03 6.89 2dn5A20 ASN 57 HD22 -0.17 0.03 0.05 -0.04 7.74 7.61 2dn5A20 PRO 58 HA 0.25 0.14 0.54 -0.51 4.44 4.85 2dn5A20 PRO 58 HB2 0.23 0.03 0.06 -0.04 2.28 2.55 2dn5A20 PRO 58 HB3 0.63 0.06 0.06 -0.04 2.02 2.73 2dn5A20 PRO 58 HG2 0.12 0.02 0.06 -0.04 2.03 2.19 2dn5A20 PRO 58 HG3 0.44 0.08 0.03 -0.04 2.03 2.54 2dn5A20 PRO 58 HD2 -0.35 0.06 0.21 -0.04 3.68 3.56 2dn5A20 PRO 58 HD3 -0.68 0.16 0.18 -0.04 3.65 3.27 2dn5A20 ASN 59 H -0.23 0.08 -0.39 -0.55 8.53 7.44 2dn5A20 ASN 59 HA -0.05 0.14 0.66 -0.75 4.76 4.75 2dn5A20 ASN 59 HB2 -0.09 -0.04 0.08 -0.04 2.88 2.79 2dn5A20 ASN 59 HB3 -0.12 0.03 0.20 -0.04 2.79 2.85 2dn5A20 ASN 59 HD21 -0.05 -0.01 0.03 -0.04 7.03 6.96 2dn5A20 ASN 59 HD22 -0.03 0.01 0.00 -0.04 7.74 7.69 2dn5A20 THR 60 H -0.11 0.24 -0.16 -0.55 8.28 7.70 2dn5A20 THR 60 HA -0.09 0.05 0.35 -0.75 4.39 3.94 2dn5A20 THR 60 HB -0.19 0.16 0.19 -0.04 4.32 4.44 2dn5A20 THR 60 HG23 -0.54 -0.10 -0.41 -0.04 1.22 0.13 2dn5A20 TYR 61 H -0.28 0.10 -0.03 -0.55 8.29 7.53 2dn5A20 TYR 61 HA 0.01 0.07 0.31 -0.75 4.56 4.20 2dn5A20 TYR 61 HB2 0.03 0.06 0.07 -0.04 3.06 3.18 2dn5A20 TYR 61 HB3 0.04 -0.17 0.16 -0.04 2.98 2.97 2dn5A20 TYR 61 HD2 0.07 -0.02 0.06 -0.04 7.15 7.21 2dn5A20 TYR 61 HE2 0.15 -0.01 -0.13 -0.04 6.85 6.82 2dn5A20 ASP 62 H 0.18 0.05 0.19 -0.55 8.40 8.28 2dn5A20 ASP 62 HA 0.08 0.35 0.93 -0.75 4.63 5.24 2dn5A20 ASP 62 HB2 0.09 -0.11 0.04 -0.04 2.71 2.69 2dn5A20 ASP 62 HB3 0.07 -0.09 0.14 -0.04 2.70 2.78 2dn5A20 ILE 63 H 0.07 0.25 0.11 -0.55 8.25 8.13 2dn5A20 ILE 63 HA 0.04 0.05 0.32 -0.75 4.18 3.83 2dn5A20 ILE 63 HB 0.07 0.02 0.19 -0.04 1.89 2.13 2dn5A20 ILE 63 HG12 0.02 0.06 0.04 -0.04 1.49 1.57 2dn5A20 ILE 63 HG13 0.02 -0.04 0.05 -0.04 1.21 1.20 2dn5A20 ILE 63 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.80 2dn5A20 ILE 63 HD13 0.03 0.02 0.04 -0.04 0.88 0.93 2dn5A20 HIS 64 H 0.21 0.14 -0.07 -0.55 8.41 8.15 2dn5A20 HIS 64 HA -0.00 0.09 0.34 -0.75 4.63 4.30 2dn5A20 HIS 64 HB2 0.01 -0.04 0.11 -0.04 3.26 3.29 2dn5A20 HIS 64 HB3 -0.00 0.11 0.03 -0.04 3.20 3.29 2dn5A20 HIS 64 HD2 0.00 -0.05 0.05 -0.04 6.97 6.93 2dn5A20 HIS 64 HE1 -0.00 0.04 0.00 -0.04 7.75 7.75 2dn5A20 ARG 65 H 0.11 0.07 -0.11 -0.55 8.46 7.98 2dn5A20 ARG 65 HA -0.03 0.08 0.37 -0.75 4.34 4.01 2dn5A20 ARG 65 HB2 0.04 -0.16 0.22 -0.04 1.90 1.95 2dn5A20 ARG 65 HB3 -0.27 0.10 0.06 -0.04 1.80 1.66 2dn5A20 ARG 65 HG2 0.05 -0.03 0.11 -0.04 1.67 1.76 2dn5A20 ARG 65 HG3 0.11 -0.07 0.11 -0.04 1.67 1.77 2dn5A20 ARG 65 HD2 0.13 0.00 0.04 -0.04 3.22 3.35 2dn5A20 ARG 65 HD3 -0.03 0.07 0.06 -0.04 3.22 3.28 2dn5A20 LEU 66 H 0.03 0.83 -0.03 -0.55 8.37 8.66 2dn5A20 LEU 66 HA -0.03 -0.01 0.33 -0.75 4.35 3.88 2dn5A20 LEU 66 HB2 0.03 0.10 0.02 -0.04 1.64 1.76 2dn5A20 LEU 66 HB3 0.02 -0.13 -0.12 -0.04 1.64 1.37 2dn5A20 LEU 66 HG 0.13 0.01 -0.18 -0.04 1.64 1.56 2dn5A20 LEU 66 HD13 0.07 -0.06 -0.23 -0.04 0.93 0.66 2dn5A20 LEU 66 HD23 0.15 0.05 -0.03 -0.04 0.89 1.02 2dn5A20 GLU 67 H -0.02 0.77 -0.20 -0.55 8.60 8.60 2dn5A20 GLU 67 HA -0.04 -0.01 0.56 -0.75 4.29 4.04 2dn5A20 GLU 67 HB2 -0.09 0.10 0.20 -0.04 2.09 2.26 2dn5A20 GLU 67 HB3 -0.08 -0.05 -0.01 -0.04 1.99 1.81 2dn5A20 GLU 67 HG2 -0.04 -0.08 -0.05 -0.04 2.34 2.14 2dn5A20 GLU 67 HG3 -0.07 -0.10 -0.11 -0.04 2.34 2.02 2dn5A20 LYS 68 H -0.03 0.90 0.23 -0.55 8.42 8.96 2dn5A20 LYS 68 HA -0.03 0.01 0.41 -0.75 4.32 3.95 2dn5A20 LYS 68 HB2 -0.03 0.01 0.14 -0.04 1.87 1.94 2dn5A20 LYS 68 HB3 -0.01 -0.00 0.02 -0.04 1.79 1.75 2dn5A20 LYS 68 HG2 -0.01 -0.03 0.00 -0.04 1.46 1.38 2dn5A20 LYS 68 HG3 0.05 -0.15 -0.36 -0.04 1.46 0.97 2dn5A20 LYS 68 HD2 0.04 0.09 -0.05 -0.04 1.69 1.73 2dn5A20 LYS 68 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 2dn5A20 LYS 68 HE2 0.13 -0.05 -0.03 -0.04 2.99 2.99 2dn5A20 LYS 68 HE3 0.24 -0.02 -0.04 -0.04 2.99 3.13 2dn5A20 ILE 69 H -0.09 0.87 0.09 -0.55 8.25 8.56 2dn5A20 ILE 69 HA -0.07 0.05 0.33 -0.75 4.18 3.73 2dn5A20 ILE 69 HB -0.16 0.05 0.04 -0.04 1.89 1.78 2dn5A20 ILE 69 HG12 -0.08 0.04 0.02 -0.04 1.49 1.42 2dn5A20 ILE 69 HG13 -0.15 -0.04 0.06 -0.04 1.21 1.04 2dn5A20 ILE 69 HG23 -0.28 -0.01 -0.10 -0.04 0.93 0.50 2dn5A20 ILE 69 HD13 -0.61 -0.04 -0.10 -0.04 0.88 0.09 2dn5A20 LEU 70 H -0.07 0.38 -0.43 -0.55 8.37 7.70 2dn5A20 LEU 70 HA -0.08 0.00 0.45 -0.75 4.35 3.98 2dn5A20 LEU 70 HB2 -0.05 0.13 0.30 -0.04 1.64 1.98 2dn5A20 LEU 70 HB3 -0.04 -0.10 0.07 -0.04 1.64 1.53 2dn5A20 LEU 70 HG -0.07 0.07 0.11 -0.04 1.64 1.71 2dn5A20 LEU 70 HD13 -0.02 -0.08 0.01 -0.04 0.93 0.79 2dn5A20 LEU 70 HD23 -0.06 -0.04 -0.11 -0.04 0.89 0.65 2dn5A20 LYS 71 H -0.04 0.61 -0.15 -0.55 8.42 8.29 2dn5A20 LYS 71 HA -0.01 -0.01 0.54 -0.75 4.32 4.09 2dn5A20 LYS 71 HB2 -0.03 0.14 0.20 -0.04 1.87 2.14 2dn5A20 LYS 71 HB3 -0.01 -0.05 0.05 -0.04 1.79 1.75 2dn5A20 LYS 71 HG2 -0.01 -0.03 0.11 -0.04 1.46 1.50 2dn5A20 LYS 71 HG3 -0.02 -0.03 0.03 -0.04 1.46 1.39 2dn5A20 LYS 71 HD2 -0.03 -0.03 -0.03 -0.04 1.69 1.56 2dn5A20 LYS 71 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 2dn5A20 LYS 71 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.94 2dn5A20 LYS 71 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.88 2dn5A20 ALA 72 H -0.02 0.40 -0.47 -0.55 8.40 7.77 2dn5A20 ALA 72 HA 0.12 0.11 0.89 -0.75 4.34 4.70 2dn5A20 ALA 72 HB3 0.01 0.03 0.02 -0.04 1.41 1.43 2dn5A20 ARG 73 H -0.02 0.35 -0.43 -0.55 8.46 7.81 2dn5A20 ARG 73 HA -0.06 0.06 0.41 -0.75 4.34 3.99 2dn5A20 ARG 73 HB2 -0.05 -0.06 0.08 -0.04 1.90 1.82 2dn5A20 ARG 73 HB3 -0.06 0.02 0.24 -0.04 1.80 1.96 2dn5A20 ARG 73 HG2 -0.02 -0.02 0.09 -0.04 1.67 1.68 2dn5A20 ARG 73 HG3 -0.03 -0.01 -0.17 -0.04 1.67 1.42 2dn5A20 ARG 73 HD2 -0.03 -0.07 0.01 -0.04 3.22 3.09 2dn5A20 ARG 73 HD3 -0.03 0.08 0.12 -0.04 3.22 3.34 2dn5A20 GLU 74 H -0.01 0.10 -0.25 -0.55 8.60 7.89 2dn5A20 GLU 74 HA -0.05 0.13 0.47 -0.75 4.29 4.09 2dn5A20 GLU 74 HB2 -0.08 -0.01 0.03 -0.04 2.09 1.99 2dn5A20 GLU 74 HB3 -0.14 0.01 -0.02 -0.04 1.99 1.80 2dn5A20 GLU 74 HG2 -0.04 -0.02 -0.06 -0.04 2.34 2.19 2dn5A20 GLU 74 HG3 -0.04 -0.02 0.01 -0.04 2.34 2.24 2dn5A20 HIS 75 H 0.08 -0.01 -0.48 -0.55 8.41 7.45 2dn5A20 HIS 75 HA -0.01 0.06 0.56 -0.75 4.63 4.49 2dn5A20 HIS 75 HB2 -0.01 0.01 0.17 -0.04 3.26 3.39 2dn5A20 HIS 75 HB3 -0.00 0.02 0.07 -0.04 3.20 3.24 2dn5A20 HIS 75 HD2 -0.01 0.04 0.05 -0.04 6.97 7.01 2dn5A20 HIS 75 HE1 -0.00 -0.04 -0.00 -0.04 7.75 7.66 2dn5A20 VAL 76 H 0.07 0.82 0.02 -0.55 8.24 8.60 2dn5A20 VAL 76 HA 0.06 0.01 0.51 -0.75 4.13 3.96 2dn5A20 VAL 76 HB -0.00 0.10 0.10 -0.04 2.12 2.28 2dn5A20 VAL 76 HG13 0.08 -0.06 -0.18 -0.04 0.97 0.77 2dn5A20 VAL 76 HG23 0.01 -0.02 -0.17 -0.04 0.95 0.74 2dn5A20 ARG 77 H 0.03 0.92 0.44 -0.55 8.46 9.30 2dn5A20 ARG 77 HA 0.03 0.15 0.86 -0.75 4.34 4.62 2dn5A20 ARG 77 HB2 0.02 0.18 -0.13 -0.04 1.90 1.92 2dn5A20 ARG 77 HB3 0.02 -0.13 -0.03 -0.04 1.80 1.62 2dn5A20 ARG 77 HG2 0.00 -0.09 -0.16 -0.04 1.67 1.38 2dn5A20 ARG 77 HG3 0.01 0.08 -0.17 -0.04 1.67 1.55 2dn5A20 ARG 77 HD2 0.00 0.03 0.06 -0.04 3.22 3.27 2dn5A20 ARG 77 HD3 0.00 0.00 -0.02 -0.04 3.22 3.16 2dn5A20 MET 78 H 0.03 0.21 0.15 -0.55 8.47 8.31 2dn5A20 MET 78 HA -0.02 0.37 1.19 -0.75 4.52 5.30 2dn5A20 MET 78 HB2 0.07 0.01 -0.08 -0.04 2.15 2.12 2dn5A20 MET 78 HB3 0.07 -0.01 -0.11 -0.04 2.03 1.94 2dn5A20 MET 78 HG2 0.00 0.04 -0.07 -0.04 2.63 2.56 2dn5A20 MET 78 HG3 0.09 -0.06 -0.27 -0.04 2.56 2.28 2dn5A20 MET 78 HE3 0.34 0.01 -0.02 -0.04 2.10 2.40 2dn5A20 VAL 79 H -0.02 0.73 0.33 -0.55 8.24 8.72 2dn5A20 VAL 79 HA -0.01 0.21 0.92 -0.75 4.13 4.49 2dn5A20 VAL 79 HB -0.01 -0.08 0.05 -0.04 2.12 2.03 2dn5A20 VAL 79 HG13 -0.01 0.01 -0.14 -0.04 0.97 0.79 2dn5A20 VAL 79 HG23 -0.01 0.07 -0.35 -0.04 0.95 0.62 2dn5A20 ILE 80 H -0.03 0.27 0.08 -0.55 8.25 8.03 2dn5A20 ILE 80 HA -0.01 0.00 0.62 -0.75 4.18 4.04 2dn5A20 ILE 80 HB -0.04 0.02 0.13 -0.04 1.89 1.96 2dn5A20 ILE 80 HG12 -0.07 -0.04 -0.07 -0.04 1.49 1.26 2dn5A20 ILE 80 HG13 -0.10 0.11 -0.14 -0.04 1.21 1.04 2dn5A20 ILE 80 HG23 -0.04 0.04 -0.10 -0.04 0.93 0.78 2dn5A20 ILE 80 HD13 -0.16 -0.01 -0.11 -0.04 0.88 0.57 2dn5A20 ILE 81 H 0.00 0.12 0.21 -0.55 8.25 8.03 2dn5A20 ILE 81 HA -0.00 0.04 0.40 -0.75 4.18 3.86 2dn5A20 ILE 81 HB 0.01 -0.09 -0.40 -0.04 1.89 1.36 2dn5A20 ILE 81 HG12 -0.00 0.01 -0.08 -0.04 1.49 1.38 2dn5A20 ILE 81 HG13 0.00 0.02 -0.15 -0.04 1.21 1.04 2dn5A20 ILE 81 HG23 0.01 0.01 -0.19 -0.04 0.93 0.71 2dn5A20 ILE 81 HD13 -0.00 -0.01 -0.14 -0.04 0.88 0.69 2dn5A20 ASN 82 H 0.01 0.42 0.05 -0.55 8.53 8.47 2dn5A20 ASN 82 HA -0.00 0.18 0.95 -0.75 4.76 5.14 2dn5A20 ASN 82 HB2 0.01 0.21 0.05 -0.04 2.88 3.11 2dn5A20 ASN 82 HB3 0.01 0.05 -0.01 -0.04 2.79 2.80 2dn5A20 ASN 82 HD21 0.00 0.02 -0.12 -0.04 7.03 6.90 2dn5A20 ASN 82 HD22 0.00 -0.07 0.03 -0.04 7.74 7.66 2dn5A20 GLN 83 H -0.00 0.07 0.12 -0.55 8.47 8.12 2dn5A20 GLN 83 HA -0.01 0.05 0.41 -0.75 4.36 4.04 2dn5A20 GLN 83 HB2 -0.00 -0.03 0.17 -0.04 2.15 2.24 2dn5A20 GLN 83 HB3 -0.00 -0.02 0.06 -0.04 2.02 2.02 2dn5A20 GLN 83 HG2 -0.01 0.07 -0.00 -0.04 2.40 2.42 2dn5A20 GLN 83 HG3 -0.02 0.03 0.08 -0.04 2.39 2.44 2dn5A20 GLN 83 HE21 -0.01 0.04 0.02 -0.04 6.97 6.98 2dn5A20 GLN 83 HE22 -0.01 -0.03 0.02 -0.04 7.69 7.63 2dn5A20 SER 84 H -0.02 0.14 0.24 -0.55 8.46 8.28 2dn5A20 SER 84 HA 0.02 0.19 0.96 -0.75 4.49 4.90 2dn5A20 SER 84 HB2 0.02 0.13 0.02 -0.04 3.95 4.08 2dn5A20 SER 84 HB3 0.04 0.01 -0.08 -0.04 3.93 3.85 2dn5A20 GLY 85 H 0.04 0.14 0.16 -0.55 8.43 8.22 2dn5A20 GLY 85 HA2 0.01 0.21 0.92 -0.51 4.01 4.64 2dn5A20 GLY 85 HA3 0.02 0.00 0.31 -0.51 4.01 3.84 2dn5A20 PRO 86 HA 0.09 0.14 0.45 -0.51 4.44 4.62 2dn5A20 PRO 86 HB2 0.03 -0.08 0.06 -0.04 2.28 2.26 2dn5A20 PRO 86 HB3 0.02 0.07 0.07 -0.04 2.02 2.15 2dn5A20 PRO 86 HG2 0.01 0.01 0.03 -0.04 2.03 2.04 2dn5A20 PRO 86 HG3 0.00 0.08 0.06 -0.04 2.03 2.13 2dn5A20 PRO 86 HD2 0.01 0.07 0.19 -0.04 3.68 3.92 2dn5A20 PRO 86 HD3 0.00 0.25 0.25 -0.04 3.65 4.10 2dn5A20 SER 87 H 0.06 0.10 -0.04 -0.55 8.46 8.03 2dn5A20 SER 87 HA 0.02 0.07 0.38 -0.75 4.49 4.22 2dn5A20 SER 87 HB2 0.03 0.28 -0.22 -0.04 3.95 3.99 2dn5A20 SER 87 HB3 0.02 -0.07 0.05 -0.04 3.93 3.88 2dn5A20 SER 88 H 0.02 0.31 0.17 -0.55 8.46 8.42 2dn5A20 SER 88 HA 0.02 0.18 0.70 -0.75 4.49 4.64 2dn5A20 SER 88 HB2 0.04 -0.06 -0.17 -0.04 3.95 3.72 2dn5A20 SER 88 HB3 0.03 0.06 -0.06 -0.04 3.93 3.92 2dn5A20 GLY 89 H 0.02 0.16 0.06 -0.55 8.43 8.12 2dn5A20 GLY 89 HA2 0.01 0.06 0.19 -0.51 4.01 3.76 2dn5A20 GLY 89 HA3 0.01 0.09 0.16 -0.51 4.01 3.77