============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 18 1.000 -0.539 3.429 7.094 -99.200 -91.000 PHE 25 1.000 -3.355 -2.560 2.190 -99.200 -91.000 PHE 29 1.000 -4.944 -10.216 0.435 -99.200 -91.000 TYR 34 0.840 -4.911 -1.581 11.859 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dhyA16 GLY 1 HA2 0.00 -0.07 0.15 -0.51 4.01 3.58 2dhyA16 GLY 1 HA3 0.00 -0.01 0.16 -0.51 4.01 3.65 2dhyA16 SER 2 H 0.00 0.08 0.08 -0.55 8.46 8.07 2dhyA16 SER 2 HA 0.00 0.24 0.93 -0.75 4.49 4.91 2dhyA16 SER 2 HB2 0.00 -0.02 0.01 -0.04 3.95 3.90 2dhyA16 SER 2 HB3 0.00 -0.05 0.00 -0.04 3.93 3.85 2dhyA16 SER 3 H 0.00 0.10 0.16 -0.55 8.46 8.18 2dhyA16 SER 3 HA 0.00 0.15 0.58 -0.75 4.49 4.47 2dhyA16 SER 3 HB2 0.00 -0.03 0.21 -0.04 3.95 4.09 2dhyA16 SER 3 HB3 0.00 0.02 0.00 -0.04 3.93 3.91 2dhyA16 GLY 4 H 0.00 0.22 0.18 -0.55 8.43 8.29 2dhyA16 GLY 4 HA2 0.00 0.09 0.36 -0.51 4.01 3.96 2dhyA16 GLY 4 HA3 0.00 0.10 0.31 -0.51 4.01 3.91 2dhyA16 SER 5 H 0.00 0.24 0.07 -0.55 8.46 8.22 2dhyA16 SER 5 HA 0.00 0.10 0.50 -0.75 4.49 4.34 2dhyA16 SER 5 HB2 0.00 -0.07 -0.22 -0.04 3.95 3.62 2dhyA16 SER 5 HB3 0.00 0.01 -0.02 -0.04 3.93 3.87 2dhyA16 SER 6 H 0.00 0.10 0.17 -0.55 8.46 8.19 2dhyA16 SER 6 HA 0.00 0.13 0.78 -0.75 4.49 4.66 2dhyA16 SER 6 HB2 0.00 -0.05 0.15 -0.04 3.95 4.01 2dhyA16 SER 6 HB3 0.00 0.18 0.02 -0.04 3.93 4.10 2dhyA16 GLY 7 H 0.00 0.05 0.14 -0.55 8.43 8.08 2dhyA16 GLY 7 HA2 0.01 0.12 0.43 -0.51 4.01 4.06 2dhyA16 GLY 7 HA3 0.00 0.01 0.36 -0.51 4.01 3.87 2dhyA16 ARG 8 H 0.01 0.28 0.20 -0.55 8.46 8.39 2dhyA16 ARG 8 HA 0.01 0.10 0.64 -0.75 4.34 4.34 2dhyA16 ARG 8 HB2 0.01 -0.06 -0.11 -0.04 1.90 1.69 2dhyA16 ARG 8 HB3 0.01 0.16 0.01 -0.04 1.80 1.95 2dhyA16 ARG 8 HG2 0.01 -0.05 0.13 -0.04 1.67 1.71 2dhyA16 ARG 8 HG3 0.01 0.20 0.08 -0.04 1.67 1.92 2dhyA16 ARG 8 HD2 0.01 0.00 -0.03 -0.04 3.22 3.16 2dhyA16 ARG 8 HD3 0.01 -0.03 0.01 -0.04 3.22 3.17 2dhyA16 PRO 9 HA 0.01 0.09 0.50 -0.51 4.44 4.52 2dhyA16 PRO 9 HB2 0.01 -0.03 0.09 -0.04 2.28 2.31 2dhyA16 PRO 9 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 2dhyA16 PRO 9 HG2 0.01 0.02 0.04 -0.04 2.03 2.06 2dhyA16 PRO 9 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 2dhyA16 PRO 9 HD2 0.01 0.11 0.19 -0.04 3.68 3.96 2dhyA16 PRO 9 HD3 0.01 0.14 0.20 -0.04 3.65 3.95 2dhyA16 ALA 10 H 0.01 0.02 0.10 -0.55 8.40 7.99 2dhyA16 ALA 10 HA 0.01 -0.09 0.44 -0.75 4.34 3.94 2dhyA16 ALA 10 HB3 0.02 0.06 0.00 -0.04 1.41 1.45 2dhyA16 ARG 11 H 0.00 0.00 0.13 -0.55 8.46 8.04 2dhyA16 ARG 11 HA 0.01 0.09 0.31 -0.75 4.34 3.99 2dhyA16 ARG 11 HB2 -0.00 -0.05 0.11 -0.04 1.90 1.92 2dhyA16 ARG 11 HB3 0.00 0.01 -0.05 -0.04 1.80 1.72 2dhyA16 ARG 11 HG2 0.00 0.04 0.07 -0.04 1.67 1.74 2dhyA16 ARG 11 HG3 -0.00 -0.02 0.06 -0.04 1.67 1.67 2dhyA16 ARG 11 HD2 -0.00 -0.01 0.00 -0.04 3.22 3.18 2dhyA16 ARG 11 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 2dhyA16 GLN 12 H 0.01 0.26 0.17 -0.55 8.47 8.36 2dhyA16 GLN 12 HA 0.01 -0.02 0.42 -0.75 4.36 4.01 2dhyA16 GLN 12 HB2 0.01 0.36 -0.39 -0.04 2.15 2.10 2dhyA16 GLN 12 HB3 0.01 0.05 -0.16 -0.04 2.02 1.88 2dhyA16 GLN 12 HG2 0.02 -0.24 -0.22 -0.04 2.40 1.92 2dhyA16 GLN 12 HG3 0.02 -0.06 0.13 -0.04 2.39 2.44 2dhyA16 GLN 12 HE21 0.01 0.06 -0.14 -0.04 6.97 6.86 2dhyA16 GLN 12 HE22 0.02 0.03 -0.00 -0.04 7.69 7.69 2dhyA16 VAL 13 H 0.01 0.03 0.12 -0.55 8.24 7.85 2dhyA16 VAL 13 HA 0.01 0.25 0.88 -0.75 4.13 4.51 2dhyA16 VAL 13 HB 0.01 0.00 0.00 -0.04 2.12 2.09 2dhyA16 VAL 13 HG13 0.01 -0.01 -0.02 -0.04 0.97 0.92 2dhyA16 VAL 13 HG23 0.01 0.02 0.03 -0.04 0.95 0.96 2dhyA16 ARG 14 H 0.01 -0.15 -0.00 -0.55 8.46 7.76 2dhyA16 ARG 14 HA 0.01 0.18 0.49 -0.75 4.34 4.26 2dhyA16 ARG 14 HB2 0.01 0.14 -0.17 -0.04 1.90 1.83 2dhyA16 ARG 14 HB3 0.01 -0.09 0.02 -0.04 1.80 1.70 2dhyA16 ARG 14 HG2 0.01 0.00 -0.10 -0.04 1.67 1.54 2dhyA16 ARG 14 HG3 0.01 0.01 -0.01 -0.04 1.67 1.64 2dhyA16 ARG 14 HD2 0.01 0.04 0.03 -0.04 3.22 3.26 2dhyA16 ARG 14 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 2dhyA16 ARG 15 H 0.02 0.10 0.03 -0.55 8.46 8.05 2dhyA16 ARG 15 HA 0.02 0.09 0.46 -0.75 4.34 4.15 2dhyA16 ARG 15 HB2 0.01 0.27 -0.10 -0.04 1.90 2.04 2dhyA16 ARG 15 HB3 0.01 -0.04 0.02 -0.04 1.80 1.76 2dhyA16 ARG 15 HG2 0.01 -0.03 -0.06 -0.04 1.67 1.55 2dhyA16 ARG 15 HG3 0.02 -0.03 -0.10 -0.04 1.67 1.51 2dhyA16 ARG 15 HD2 0.01 -0.03 0.02 -0.04 3.22 3.18 2dhyA16 ARG 15 HD3 0.01 0.12 0.12 -0.04 3.22 3.43 2dhyA16 LEU 16 H 0.03 0.33 0.20 -0.55 8.37 8.38 2dhyA16 LEU 16 HA 0.04 0.20 0.84 -0.75 4.35 4.68 2dhyA16 LEU 16 HB2 0.04 -0.12 -0.05 -0.04 1.64 1.47 2dhyA16 LEU 16 HB3 0.07 0.00 -0.06 -0.04 1.64 1.61 2dhyA16 LEU 16 HG 0.05 -0.01 -0.01 -0.04 1.64 1.64 2dhyA16 LEU 16 HD13 0.08 0.00 0.08 -0.04 0.93 1.05 2dhyA16 LEU 16 HD23 0.03 -0.03 -0.05 -0.04 0.89 0.80 2dhyA16 GLU 17 H 0.06 0.29 0.17 -0.55 8.60 8.57 2dhyA16 GLU 17 HA 0.08 0.16 0.98 -0.75 4.29 4.74 2dhyA16 GLU 17 HB2 0.01 0.05 0.07 -0.04 2.09 2.18 2dhyA16 GLU 17 HB3 0.02 -0.10 -0.00 -0.04 1.99 1.86 2dhyA16 GLU 17 HG2 0.02 -0.00 0.01 -0.04 2.34 2.33 2dhyA16 GLU 17 HG3 0.03 0.11 -0.54 -0.04 2.34 1.89 2dhyA16 PHE 18 H 0.17 0.00 0.20 -0.55 8.34 8.15 2dhyA16 PHE 18 HA 0.03 0.19 0.77 -0.75 4.62 4.85 2dhyA16 PHE 18 HB2 0.02 0.06 -0.27 -0.04 3.15 2.93 2dhyA16 PHE 18 HB3 0.03 0.00 0.04 -0.04 3.06 3.09 2dhyA16 PHE 18 HD2 0.02 -0.00 -0.18 -0.04 7.28 7.07 2dhyA16 PHE 18 HE2 -0.05 0.02 -0.02 -0.04 7.38 7.29 2dhyA16 PHE 18 HZ -0.05 0.02 0.01 -0.04 7.32 7.26 2dhyA16 ASN 19 H 0.22 0.15 0.19 -0.55 8.53 8.54 2dhyA16 ASN 19 HA 0.25 0.12 0.37 -0.75 4.76 4.75 2dhyA16 ASN 19 HB2 0.11 -0.00 0.20 -0.04 2.88 3.14 2dhyA16 ASN 19 HB3 0.09 0.08 -0.01 -0.04 2.79 2.91 2dhyA16 ASN 19 HD21 0.06 0.03 0.02 -0.04 7.03 7.10 2dhyA16 ASN 19 HD22 0.06 0.04 0.02 -0.04 7.74 7.82 2dhyA16 GLN 20 H 0.08 0.02 -0.16 -0.55 8.47 7.86 2dhyA16 GLN 20 HA 0.03 0.14 0.37 -0.75 4.36 4.15 2dhyA16 GLN 20 HB2 0.02 0.03 0.07 -0.04 2.15 2.23 2dhyA16 GLN 20 HB3 -0.01 -0.03 -0.03 -0.04 2.02 1.91 2dhyA16 GLN 20 HG2 -0.02 0.06 -0.05 -0.04 2.40 2.34 2dhyA16 GLN 20 HG3 -0.03 -0.01 -0.10 -0.04 2.39 2.21 2dhyA16 GLN 20 HE21 -0.01 0.02 -0.03 -0.04 6.97 6.90 2dhyA16 GLN 20 HE22 0.00 0.04 -0.02 -0.04 7.69 7.68 2dhyA16 ALA 21 H -0.03 0.00 -0.36 -0.55 8.40 7.47 2dhyA16 ALA 21 HA -0.28 0.03 0.31 -0.75 4.34 3.65 2dhyA16 ALA 21 HB3 -0.19 0.05 0.08 -0.04 1.41 1.31 2dhyA16 MET 22 H 0.10 0.49 -0.20 -0.55 8.47 8.31 2dhyA16 MET 22 HA 0.30 -0.03 0.30 -0.75 4.52 4.34 2dhyA16 MET 22 HB2 0.26 0.23 0.14 -0.04 2.15 2.74 2dhyA16 MET 22 HB3 0.30 -0.03 0.00 -0.04 2.03 2.26 2dhyA16 MET 22 HG2 0.31 0.16 0.03 -0.04 2.63 3.08 2dhyA16 MET 22 HG3 0.11 -0.02 0.00 -0.04 2.56 2.62 2dhyA16 MET 22 HE3 -1.01 0.02 0.05 -0.04 2.10 1.12 2dhyA16 ASP 23 H 0.09 0.37 -0.19 -0.55 8.40 8.12 2dhyA16 ASP 23 HA 0.10 0.00 0.32 -0.75 4.63 4.30 2dhyA16 ASP 23 HB2 0.04 0.02 0.23 -0.04 2.71 2.96 2dhyA16 ASP 23 HB3 0.01 0.01 -0.02 -0.04 2.70 2.66 2dhyA16 ASP 24 H -0.09 0.44 -0.23 -0.55 8.40 7.97 2dhyA16 ASP 24 HA -0.06 0.04 0.37 -0.75 4.63 4.23 2dhyA16 ASP 24 HB2 -0.21 -0.03 0.09 -0.04 2.71 2.52 2dhyA16 ASP 24 HB3 -0.54 0.10 0.25 -0.04 2.70 2.47 2dhyA16 PHE 25 H -0.40 0.46 0.07 -0.55 8.34 7.92 2dhyA16 PHE 25 HA 0.14 -0.02 0.31 -0.75 4.62 4.30 2dhyA16 PHE 25 HB2 0.02 0.09 0.08 -0.04 3.15 3.30 2dhyA16 PHE 25 HB3 0.03 -0.02 -0.03 -0.04 3.06 2.99 2dhyA16 PHE 25 HD2 -0.02 -0.01 -0.16 -0.04 7.28 7.05 2dhyA16 PHE 25 HE2 -0.13 -0.03 -0.12 -0.04 7.38 7.06 2dhyA16 PHE 25 HZ -0.11 -0.14 -0.02 -0.04 7.32 7.01 2dhyA16 LYS 26 H 0.19 0.70 -0.46 -0.55 8.42 8.30 2dhyA16 LYS 26 HA 0.17 0.03 0.27 -0.75 4.32 4.04 2dhyA16 LYS 26 HB2 0.13 0.14 0.14 -0.04 1.87 2.24 2dhyA16 LYS 26 HB3 0.11 -0.04 -0.04 -0.04 1.79 1.78 2dhyA16 LYS 26 HG2 0.25 -0.02 -0.06 -0.04 1.46 1.59 2dhyA16 LYS 26 HG3 0.21 -0.09 -0.07 -0.04 1.46 1.46 2dhyA16 LYS 26 HD2 0.13 0.09 0.01 -0.04 1.69 1.88 2dhyA16 LYS 26 HD3 0.19 -0.02 -0.10 -0.04 1.68 1.71 2dhyA16 LYS 26 HE2 0.20 -0.13 0.00 -0.04 2.99 3.02 2dhyA16 LYS 26 HE3 0.32 -0.07 -0.01 -0.04 2.99 3.18 2dhyA16 THR 27 H 0.07 0.51 -0.04 -0.55 8.28 8.27 2dhyA16 THR 27 HA 0.03 0.02 0.47 -0.75 4.39 4.15 2dhyA16 THR 27 HB 0.02 0.13 0.23 -0.04 4.32 4.66 2dhyA16 THR 27 HG23 -0.01 -0.03 -0.15 -0.04 1.22 0.98 2dhyA16 MET 28 H 0.10 0.61 -0.11 -0.55 8.47 8.52 2dhyA16 MET 28 HA -0.09 -0.01 0.36 -0.75 4.52 4.01 2dhyA16 MET 28 HB2 0.47 0.02 0.11 -0.04 2.15 2.71 2dhyA16 MET 28 HB3 0.22 -0.05 -0.05 -0.04 2.03 2.10 2dhyA16 MET 28 HG2 0.03 -0.02 -0.08 -0.04 2.63 2.52 2dhyA16 MET 28 HG3 0.04 0.19 -0.27 -0.04 2.56 2.48 2dhyA16 MET 28 HE3 0.35 0.01 -0.08 -0.04 2.10 2.33 2dhyA16 PHE 29 H 0.33 0.93 -0.09 -0.55 8.34 8.96 2dhyA16 PHE 29 HA 0.04 0.20 0.91 -0.75 4.62 5.01 2dhyA16 PHE 29 HB2 0.05 -0.03 0.13 -0.04 3.15 3.27 2dhyA16 PHE 29 HB3 0.03 -0.10 0.03 -0.04 3.06 2.97 2dhyA16 PHE 29 HD2 0.07 -0.02 -0.10 -0.04 7.28 7.19 2dhyA16 PHE 29 HE2 0.05 -0.00 -0.13 -0.04 7.38 7.26 2dhyA16 PHE 29 HZ 0.03 -0.04 -0.16 -0.04 7.32 7.11 2dhyA16 PRO 30 HA 0.09 0.20 0.61 -0.51 4.44 4.83 2dhyA16 PRO 30 HB2 0.04 -0.03 0.01 -0.04 2.28 2.26 2dhyA16 PRO 30 HB3 0.04 0.05 0.11 -0.04 2.02 2.19 2dhyA16 PRO 30 HG2 0.02 -0.03 0.08 -0.04 2.03 2.06 2dhyA16 PRO 30 HG3 0.00 0.07 0.07 -0.04 2.03 2.13 2dhyA16 PRO 30 HD2 0.02 -0.00 0.22 -0.04 3.68 3.88 2dhyA16 PRO 30 HD3 -0.03 0.38 -0.10 -0.04 3.65 3.86 2dhyA16 ASN 31 H 0.10 0.13 -0.06 -0.55 8.53 8.15 2dhyA16 ASN 31 HA 0.06 0.07 0.42 -0.75 4.76 4.55 2dhyA16 ASN 31 HB2 0.10 -0.01 0.09 -0.04 2.88 3.02 2dhyA16 ASN 31 HB3 0.08 0.02 -0.07 -0.04 2.79 2.77 2dhyA16 ASN 31 HD21 0.05 0.02 0.05 -0.04 7.03 7.10 2dhyA16 ASN 31 HD22 0.03 -0.01 0.03 -0.04 7.74 7.75 2dhyA16 MET 32 H 0.14 0.09 -0.70 -0.55 8.47 7.45 2dhyA16 MET 32 HA 0.04 0.06 0.42 -0.75 4.52 4.28 2dhyA16 MET 32 HB2 0.15 0.34 0.03 -0.04 2.15 2.63 2dhyA16 MET 32 HB3 0.04 -0.12 -0.08 -0.04 2.03 1.82 2dhyA16 MET 32 HG2 -0.17 0.00 -0.02 -0.04 2.63 2.40 2dhyA16 MET 32 HG3 -0.08 -0.12 0.01 -0.04 2.56 2.33 2dhyA16 MET 32 HE3 -0.17 0.01 -0.05 -0.04 2.10 1.85 2dhyA16 ASP 33 H 0.01 0.07 0.19 -0.55 8.40 8.13 2dhyA16 ASP 33 HA 0.08 0.40 1.03 -0.75 4.63 5.39 2dhyA16 ASP 33 HB2 0.03 0.12 0.10 -0.04 2.71 2.92 2dhyA16 ASP 33 HB3 0.05 -0.35 0.06 -0.04 2.70 2.41 2dhyA16 TYR 34 H 0.21 0.31 0.16 -0.55 8.29 8.42 2dhyA16 TYR 34 HA 0.05 0.09 0.34 -0.75 4.56 4.29 2dhyA16 TYR 34 HB2 0.04 0.10 0.16 -0.04 3.06 3.32 2dhyA16 TYR 34 HB3 0.03 0.01 0.03 -0.04 2.98 3.01 2dhyA16 TYR 34 HD2 0.05 0.04 -0.05 -0.04 7.15 7.15 2dhyA16 TYR 34 HE2 0.06 0.01 -0.02 -0.04 6.85 6.86 2dhyA16 ASP 35 H 0.11 0.07 -0.40 -0.55 8.40 7.64 2dhyA16 ASP 35 HA 0.03 0.13 0.49 -0.75 4.63 4.53 2dhyA16 ASP 35 HB2 0.05 -0.03 0.07 -0.04 2.71 2.76 2dhyA16 ASP 35 HB3 0.02 0.07 -0.10 -0.04 2.70 2.65 2dhyA16 ILE 36 H 0.00 0.09 -0.12 -0.55 8.25 7.67 2dhyA16 ILE 36 HA -0.05 0.10 0.51 -0.75 4.18 4.00 2dhyA16 ILE 36 HB -0.04 -0.14 0.26 -0.04 1.89 1.92 2dhyA16 ILE 36 HG12 0.00 -0.10 0.11 -0.04 1.49 1.46 2dhyA16 ILE 36 HG13 -0.01 0.13 0.06 -0.04 1.21 1.34 2dhyA16 ILE 36 HG23 -0.08 0.02 -0.02 -0.04 0.93 0.81 2dhyA16 ILE 36 HD13 -0.02 -0.00 -0.11 -0.04 0.88 0.71 2dhyA16 ILE 37 H -0.08 0.81 0.06 -0.55 8.25 8.49 2dhyA16 ILE 37 HA -0.31 0.07 0.34 -0.75 4.18 3.53 2dhyA16 ILE 37 HB -0.13 0.01 0.04 -0.04 1.89 1.77 2dhyA16 ILE 37 HG12 -0.07 0.02 -0.09 -0.04 1.49 1.31 2dhyA16 ILE 37 HG13 -0.09 -0.07 -0.04 -0.04 1.21 0.96 2dhyA16 ILE 37 HG23 -0.32 -0.02 -0.13 -0.04 0.93 0.43 2dhyA16 ILE 37 HD13 0.11 0.02 -0.41 -0.04 0.88 0.56 2dhyA16 GLU 38 H -0.16 0.44 -0.28 -0.55 8.60 8.06 2dhyA16 GLU 38 HA -0.03 -0.03 0.40 -0.75 4.29 3.87 2dhyA16 GLU 38 HB2 -0.07 0.12 0.15 -0.04 2.09 2.25 2dhyA16 GLU 38 HB3 0.02 -0.04 0.01 -0.04 1.99 1.93 2dhyA16 GLU 38 HG2 -0.04 -0.11 0.03 -0.04 2.34 2.17 2dhyA16 GLU 38 HG3 -0.40 0.29 0.13 -0.04 2.34 2.32 2dhyA16 CYS 39 H -0.07 0.53 -0.23 -0.55 8.50 8.19 2dhyA16 CYS 39 HA -0.03 -0.03 0.36 -0.75 4.58 4.13 2dhyA16 CYS 39 HB2 -0.05 0.12 0.37 -0.04 2.97 3.36 2dhyA16 CYS 39 HB3 -0.06 -0.01 0.03 -0.04 2.97 2.90 2dhyA16 VAL 40 H -0.14 0.65 -0.22 -0.55 8.24 7.99 2dhyA16 VAL 40 HA -0.10 0.03 0.40 -0.75 4.13 3.71 2dhyA16 VAL 40 HB -0.28 0.11 0.17 -0.04 2.12 2.07 2dhyA16 VAL 40 HG13 -0.16 0.00 -0.01 -0.04 0.97 0.76 2dhyA16 VAL 40 HG23 -0.17 0.01 -0.00 -0.04 0.95 0.74 2dhyA16 LEU 41 H -0.19 0.56 -0.00 -0.55 8.37 8.19 2dhyA16 LEU 41 HA -0.13 -0.09 0.34 -0.75 4.35 3.72 2dhyA16 LEU 41 HB2 -0.02 0.17 0.29 -0.04 1.64 2.04 2dhyA16 LEU 41 HB3 -0.06 -0.11 0.05 -0.04 1.64 1.48 2dhyA16 LEU 41 HG -0.43 0.24 0.01 -0.04 1.64 1.42 2dhyA16 LEU 41 HD13 -0.32 -0.03 -0.06 -0.04 0.93 0.48 2dhyA16 LEU 41 HD23 -0.11 -0.05 -0.03 -0.04 0.89 0.65 2dhyA16 ARG 42 H -0.01 0.75 -0.14 -0.55 8.46 8.51 2dhyA16 ARG 42 HA 0.03 -0.07 0.60 -0.75 4.34 4.14 2dhyA16 ARG 42 HB2 -0.00 0.11 0.11 -0.04 1.90 2.08 2dhyA16 ARG 42 HB3 0.01 -0.02 0.04 -0.04 1.80 1.80 2dhyA16 ARG 42 HG2 0.10 -0.14 -0.00 -0.04 1.67 1.59 2dhyA16 ARG 42 HG3 0.03 0.08 -0.07 -0.04 1.67 1.68 2dhyA16 ARG 42 HD2 0.01 0.03 -0.02 -0.04 3.22 3.20 2dhyA16 ARG 42 HD3 0.03 -0.02 -0.00 -0.04 3.22 3.19 2dhyA16 ALA 43 H -0.03 1.02 0.19 -0.55 8.40 9.03 2dhyA16 ALA 43 HA -0.02 -0.04 0.36 -0.75 4.34 3.89 2dhyA16 ALA 43 HB3 -0.04 -0.01 0.09 -0.04 1.41 1.40 2dhyA16 ASN 44 H -0.04 0.58 -0.56 -0.55 8.53 7.97 2dhyA16 ASN 44 HA -0.03 0.10 0.67 -0.75 4.76 4.75 2dhyA16 ASN 44 HB2 -0.05 0.03 -0.06 -0.04 2.88 2.76 2dhyA16 ASN 44 HB3 -0.03 -0.09 -0.10 -0.04 2.79 2.54 2dhyA16 ASN 44 HD21 -0.05 -0.01 -0.23 -0.04 7.03 6.70 2dhyA16 ASN 44 HD22 -0.03 -0.06 -0.14 -0.04 7.74 7.47 2dhyA16 SER 45 H -0.01 0.07 -0.16 -0.55 8.46 7.80 2dhyA16 SER 45 HA 0.01 -0.08 0.48 -0.75 4.49 4.15 2dhyA16 SER 45 HB2 -0.00 0.08 -0.41 -0.04 3.95 3.58 2dhyA16 SER 45 HB3 0.00 -0.00 0.44 -0.04 3.93 4.33 2dhyA16 GLY 46 H 0.02 0.17 0.12 -0.55 8.43 8.19 2dhyA16 GLY 46 HA2 -0.02 -0.13 0.37 -0.51 4.01 3.72 2dhyA16 GLY 46 HA3 0.02 0.01 0.36 -0.51 4.01 3.88 2dhyA16 ALA 47 H -0.03 0.08 -0.12 -0.55 8.40 7.78 2dhyA16 ALA 47 HA -0.00 0.05 0.51 -0.75 4.34 4.15 2dhyA16 ALA 47 HB3 -0.01 0.06 -0.16 -0.04 1.41 1.26 2dhyA16 VAL 48 H 0.02 0.24 0.10 -0.55 8.24 8.06 2dhyA16 VAL 48 HA 0.26 0.10 0.45 -0.75 4.13 4.18 2dhyA16 VAL 48 HB 0.01 -0.01 0.16 -0.04 2.12 2.24 2dhyA16 VAL 48 HG13 -0.05 0.02 -0.10 -0.04 0.97 0.79 2dhyA16 VAL 48 HG23 0.02 0.01 0.05 -0.04 0.95 0.99 2dhyA16 ASP 49 H 0.03 0.15 0.01 -0.55 8.40 8.04 2dhyA16 ASP 49 HA 0.04 0.08 0.29 -0.75 4.63 4.27 2dhyA16 ASP 49 HB2 0.01 -0.02 0.02 -0.04 2.71 2.68 2dhyA16 ASP 49 HB3 0.01 0.08 -0.03 -0.04 2.70 2.72 2dhyA16 ALA 50 H 0.02 -0.02 -1.06 -0.55 8.40 6.79 2dhyA16 ALA 50 HA -0.00 0.12 0.68 -0.75 4.34 4.39 2dhyA16 ALA 50 HB3 -0.01 0.04 -0.01 -0.04 1.41 1.39 2dhyA16 THR 51 H -0.01 0.99 0.29 -0.55 8.28 9.00 2dhyA16 THR 51 HA -0.14 0.00 0.27 -0.75 4.39 3.77 2dhyA16 THR 51 HB -0.02 -0.06 0.11 -0.04 4.32 4.30 2dhyA16 THR 51 HG23 -0.67 -0.04 0.00 -0.04 1.22 0.47 2dhyA16 ILE 52 H 0.05 0.55 -0.77 -0.55 8.25 7.54 2dhyA16 ILE 52 HA 0.03 0.04 0.47 -0.75 4.18 3.96 2dhyA16 ILE 52 HB 0.09 0.10 -0.00 -0.04 1.89 2.04 2dhyA16 ILE 52 HG12 0.32 -0.00 -0.09 -0.04 1.49 1.67 2dhyA16 ILE 52 HG13 0.33 -0.01 -0.15 -0.04 1.21 1.34 2dhyA16 ILE 52 HG23 0.15 -0.01 -0.14 -0.04 0.93 0.89 2dhyA16 ILE 52 HD13 0.09 -0.03 -0.16 -0.04 0.88 0.74 2dhyA16 ASP 53 H 0.02 0.31 0.04 -0.55 8.40 8.23 2dhyA16 ASP 53 HA 0.02 -0.01 0.32 -0.75 4.63 4.22 2dhyA16 ASP 53 HB2 0.01 0.10 0.25 -0.04 2.71 3.03 2dhyA16 ASP 53 HB3 -0.01 0.05 0.04 -0.04 2.70 2.74 2dhyA16 GLN 54 H -0.06 0.49 -0.70 -0.55 8.47 7.65 2dhyA16 GLN 54 HA -0.06 0.03 0.39 -0.75 4.36 3.96 2dhyA16 GLN 54 HB2 -0.10 0.08 -0.05 -0.04 2.15 2.04 2dhyA16 GLN 54 HB3 -0.14 -0.01 0.03 -0.04 2.02 1.86 2dhyA16 GLN 54 HG2 -0.06 -0.01 -0.07 -0.04 2.40 2.23 2dhyA16 GLN 54 HG3 -0.08 0.00 -0.09 -0.04 2.39 2.19 2dhyA16 GLN 54 HE21 -0.06 0.01 -0.08 -0.04 6.97 6.80 2dhyA16 GLN 54 HE22 -0.06 -0.00 -0.08 -0.04 7.69 7.51 2dhyA16 LEU 55 H -0.24 0.51 0.11 -0.55 8.37 8.20 2dhyA16 LEU 55 HA -0.29 -0.04 0.31 -0.75 4.35 3.58 2dhyA16 LEU 55 HB2 -0.87 0.06 0.12 -0.04 1.64 0.91 2dhyA16 LEU 55 HB3 -1.04 -0.04 0.04 -0.04 1.64 0.56 2dhyA16 LEU 55 HG -0.36 0.16 0.20 -0.04 1.64 1.60 2dhyA16 LEU 55 HD13 -0.50 -0.04 -0.00 -0.04 0.93 0.35 2dhyA16 LEU 55 HD23 -0.28 -0.03 -0.04 -0.04 0.89 0.50 2dhyA16 LEU 56 H -0.13 0.68 -0.68 -0.55 8.37 7.69 2dhyA16 LEU 56 HA 0.24 0.01 0.33 -0.75 4.35 4.17 2dhyA16 LEU 56 HB2 0.03 0.16 0.08 -0.04 1.64 1.87 2dhyA16 LEU 56 HB3 0.08 -0.04 -0.02 -0.04 1.64 1.62 2dhyA16 LEU 56 HG 0.33 -0.01 -0.16 -0.04 1.64 1.76 2dhyA16 LEU 56 HD13 0.09 -0.05 -0.33 -0.04 0.93 0.60 2dhyA16 LEU 56 HD23 0.20 -0.00 -0.06 -0.04 0.89 0.99 2dhyA16 GLN 57 H -0.01 0.58 0.13 -0.55 8.47 8.62 2dhyA16 GLN 57 HA 0.02 -0.05 0.38 -0.75 4.36 3.95 2dhyA16 GLN 57 HB2 -0.02 0.12 0.20 -0.04 2.15 2.41 2dhyA16 GLN 57 HB3 -0.01 -0.04 -0.04 -0.04 2.02 1.88 2dhyA16 GLN 57 HG2 0.00 -0.02 0.05 -0.04 2.40 2.40 2dhyA16 GLN 57 HG3 0.01 0.00 0.11 -0.04 2.39 2.47 2dhyA16 GLN 57 HE21 -0.00 0.12 0.04 -0.04 6.97 7.09 2dhyA16 GLN 57 HE22 -0.01 -0.07 -0.03 -0.04 7.69 7.54 2dhyA16 MET 58 H -0.05 0.64 -0.29 -0.55 8.47 8.22 2dhyA16 MET 58 HA -0.03 -0.03 0.26 -0.75 4.52 3.97 2dhyA16 MET 58 HB2 -0.12 0.14 0.05 -0.04 2.15 2.18 2dhyA16 MET 58 HB3 -0.06 -0.07 -0.04 -0.04 2.03 1.83 2dhyA16 MET 58 HG2 -0.05 -0.03 -0.06 -0.04 2.63 2.44 2dhyA16 MET 58 HG3 -0.10 0.01 -0.34 -0.04 2.56 2.08 2dhyA16 MET 58 HE3 -0.12 -0.03 -0.12 -0.04 2.10 1.79 2dhyA16 ASN 59 H 0.03 0.51 -0.45 -0.55 8.53 8.07 2dhyA16 ASN 59 HA 0.05 0.01 0.65 -0.75 4.76 4.73 2dhyA16 ASN 59 HB2 0.22 0.10 0.17 -0.04 2.88 3.32 2dhyA16 ASN 59 HB3 0.15 -0.01 0.02 -0.04 2.79 2.91 2dhyA16 ASN 59 HD21 0.37 0.01 0.00 -0.04 7.03 7.37 2dhyA16 ASN 59 HD22 0.17 -0.10 0.03 -0.04 7.74 7.80 2dhyA16 LEU 60 H 0.03 0.22 -0.18 -0.55 8.37 7.90 2dhyA16 LEU 60 HA 0.03 0.08 0.67 -0.75 4.35 4.38 2dhyA16 LEU 60 HB2 0.02 -0.00 0.18 -0.04 1.64 1.80 2dhyA16 LEU 60 HB3 0.02 -0.13 0.14 -0.04 1.64 1.64 2dhyA16 LEU 60 HG 0.06 0.21 -0.07 -0.04 1.64 1.80 2dhyA16 LEU 60 HD13 0.04 -0.06 -0.30 -0.04 0.93 0.57 2dhyA16 LEU 60 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.82 2dhyA16 GLU 61 H 0.01 0.04 0.00 -0.55 8.60 8.11 2dhyA16 GLU 61 HA 0.01 0.03 0.32 -0.75 4.29 3.89 2dhyA16 GLU 61 HB2 0.01 0.15 -0.44 -0.04 2.09 1.77 2dhyA16 GLU 61 HB3 0.01 -0.09 0.16 -0.04 1.99 2.03 2dhyA16 GLU 61 HG2 0.00 -0.12 0.03 -0.04 2.34 2.21 2dhyA16 GLU 61 HG3 0.00 0.01 0.12 -0.04 2.34 2.43 2dhyA16 SER 62 H 0.00 0.27 0.09 -0.55 8.46 8.28 2dhyA16 SER 62 HA 0.00 0.02 0.47 -0.75 4.49 4.23 2dhyA16 SER 62 HB2 0.00 -0.00 0.10 -0.04 3.95 4.01 2dhyA16 SER 62 HB3 0.01 0.20 -0.04 -0.04 3.93 4.05 2dhyA16 GLY 63 H 0.00 0.08 0.11 -0.55 8.43 8.07 2dhyA16 GLY 63 HA2 -0.00 0.05 0.36 -0.51 4.01 3.91 2dhyA16 GLY 63 HA3 0.00 0.03 0.32 -0.51 4.01 3.85 2dhyA16 PRO 64 HA 0.00 0.10 0.58 -0.51 4.44 4.61 2dhyA16 PRO 64 HB2 0.00 -0.01 -0.01 -0.04 2.28 2.21 2dhyA16 PRO 64 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 2dhyA16 PRO 64 HG2 -0.00 0.03 0.12 -0.04 2.03 2.13 2dhyA16 PRO 64 HG3 -0.00 0.04 0.09 -0.04 2.03 2.12 2dhyA16 PRO 64 HD2 -0.00 0.08 0.23 -0.04 3.68 3.94 2dhyA16 PRO 64 HD3 -0.00 0.11 0.22 -0.04 3.65 3.94 2dhyA16 SER 65 H 0.00 0.17 0.10 -0.55 8.46 8.19 2dhyA16 SER 65 HA 0.00 0.21 0.88 -0.75 4.49 4.84 2dhyA16 SER 65 HB2 0.00 -0.00 0.18 -0.04 3.95 4.09 2dhyA16 SER 65 HB3 0.00 -0.02 0.16 -0.04 3.93 4.04 2dhyA16 SER 66 H 0.00 0.42 -0.09 -0.55 8.46 8.25 2dhyA16 SER 66 HA 0.00 0.17 0.68 -0.75 4.49 4.59 2dhyA16 SER 66 HB2 0.00 -0.02 0.07 -0.04 3.95 3.96 2dhyA16 SER 66 HB3 0.00 0.04 -0.23 -0.04 3.93 3.70 2dhyA16 GLY 67 H 0.00 0.26 0.04 -0.55 8.43 8.18 2dhyA16 GLY 67 HA2 0.00 0.20 0.47 -0.51 4.01 4.17 2dhyA16 GLY 67 HA3 0.00 0.08 0.14 -0.51 4.01 3.72