============================================================================= 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 -3.190 4.204 9.680 -99.200 -91.000 PHE 25 1.000 -3.358 -2.784 2.325 -99.200 -91.000 PHE 29 1.000 -4.667 -10.152 0.626 -99.200 -91.000 TYR 34 0.840 -4.627 -1.495 11.899 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dhyA19 GLY 1 HA2 -0.00 -0.03 0.12 -0.51 4.01 3.59 2dhyA19 GLY 1 HA3 -0.00 -0.09 0.18 -0.51 4.01 3.58 2dhyA19 SER 2 H -0.00 0.15 -0.03 -0.55 8.46 8.03 2dhyA19 SER 2 HA -0.00 0.10 0.68 -0.75 4.49 4.51 2dhyA19 SER 2 HB2 -0.00 -0.08 -0.05 -0.04 3.95 3.78 2dhyA19 SER 2 HB3 0.00 0.07 -0.03 -0.04 3.93 3.93 2dhyA19 SER 3 H -0.00 0.12 0.05 -0.55 8.46 8.09 2dhyA19 SER 3 HA -0.00 -0.01 0.35 -0.75 4.49 4.07 2dhyA19 SER 3 HB2 -0.00 -0.00 0.10 -0.04 3.95 4.01 2dhyA19 SER 3 HB3 0.00 0.00 0.02 -0.04 3.93 3.91 2dhyA19 GLY 4 H -0.00 0.06 0.19 -0.55 8.43 8.13 2dhyA19 GLY 4 HA2 -0.00 0.11 0.57 -0.51 4.01 4.19 2dhyA19 GLY 4 HA3 -0.00 -0.02 0.33 -0.51 4.01 3.82 2dhyA19 SER 5 H 0.00 0.19 0.03 -0.55 8.46 8.14 2dhyA19 SER 5 HA 0.00 0.10 0.68 -0.75 4.49 4.51 2dhyA19 SER 5 HB2 0.00 0.02 -0.03 -0.04 3.95 3.91 2dhyA19 SER 5 HB3 0.00 0.06 -0.25 -0.04 3.93 3.70 2dhyA19 SER 6 H 0.00 0.13 0.04 -0.55 8.46 8.08 2dhyA19 SER 6 HA 0.00 0.04 0.49 -0.75 4.49 4.26 2dhyA19 SER 6 HB2 0.00 -0.02 0.14 -0.04 3.95 4.03 2dhyA19 SER 6 HB3 0.00 0.02 0.12 -0.04 3.93 4.03 2dhyA19 GLY 7 H 0.00 0.22 0.17 -0.55 8.43 8.27 2dhyA19 GLY 7 HA2 0.00 -0.11 0.39 -0.51 4.01 3.78 2dhyA19 GLY 7 HA3 0.00 0.10 0.51 -0.51 4.01 4.12 2dhyA19 ARG 8 H 0.00 0.03 0.11 -0.55 8.46 8.05 2dhyA19 ARG 8 HA 0.00 0.01 0.38 -0.75 4.34 3.98 2dhyA19 ARG 8 HB2 0.00 -0.01 -0.45 -0.04 1.90 1.40 2dhyA19 ARG 8 HB3 0.00 0.10 -0.05 -0.04 1.80 1.81 2dhyA19 ARG 8 HG2 0.00 0.02 0.01 -0.04 1.67 1.66 2dhyA19 ARG 8 HG3 0.00 -0.00 0.11 -0.04 1.67 1.74 2dhyA19 ARG 8 HD2 0.00 -0.04 0.02 -0.04 3.22 3.16 2dhyA19 ARG 8 HD3 0.00 -0.00 -0.09 -0.04 3.22 3.09 2dhyA19 PRO 9 HA 0.00 0.04 0.59 -0.51 4.44 4.56 2dhyA19 PRO 9 HB2 0.00 0.06 0.05 -0.04 2.28 2.35 2dhyA19 PRO 9 HB3 0.00 0.00 0.09 -0.04 2.02 2.07 2dhyA19 PRO 9 HG2 0.00 0.04 0.13 -0.04 2.03 2.16 2dhyA19 PRO 9 HG3 0.00 0.02 0.09 -0.04 2.03 2.10 2dhyA19 PRO 9 HD2 0.00 0.12 0.19 -0.04 3.68 3.95 2dhyA19 PRO 9 HD3 0.00 0.05 0.21 -0.04 3.65 3.86 2dhyA19 ALA 10 H 0.00 0.13 0.26 -0.55 8.40 8.24 2dhyA19 ALA 10 HA 0.00 0.12 0.62 -0.75 4.34 4.33 2dhyA19 ALA 10 HB3 0.00 0.03 0.08 -0.04 1.41 1.48 2dhyA19 ARG 11 H 0.00 0.21 0.10 -0.55 8.46 8.22 2dhyA19 ARG 11 HA 0.00 0.02 0.36 -0.75 4.34 3.97 2dhyA19 ARG 11 HB2 0.00 0.06 -0.52 -0.04 1.90 1.40 2dhyA19 ARG 11 HB3 0.00 -0.06 -0.17 -0.04 1.80 1.54 2dhyA19 ARG 11 HG2 0.00 -0.08 0.06 -0.04 1.67 1.61 2dhyA19 ARG 11 HG3 0.00 0.21 0.20 -0.04 1.67 2.05 2dhyA19 ARG 11 HD2 0.00 -0.04 -0.08 -0.04 3.22 3.05 2dhyA19 ARG 11 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.13 2dhyA19 GLN 12 H 0.00 0.17 0.06 -0.55 8.47 8.15 2dhyA19 GLN 12 HA 0.01 0.14 0.69 -0.75 4.36 4.44 2dhyA19 GLN 12 HB2 0.01 -0.02 0.18 -0.04 2.15 2.27 2dhyA19 GLN 12 HB3 0.01 0.04 0.04 -0.04 2.02 2.08 2dhyA19 GLN 12 HG2 0.01 0.03 0.01 -0.04 2.40 2.41 2dhyA19 GLN 12 HG3 0.01 0.02 -0.04 -0.04 2.39 2.33 2dhyA19 GLN 12 HE21 0.00 0.02 -0.03 -0.04 6.97 6.93 2dhyA19 GLN 12 HE22 0.00 0.03 -0.04 -0.04 7.69 7.64 2dhyA19 VAL 13 H 0.01 0.31 0.15 -0.55 8.24 8.16 2dhyA19 VAL 13 HA 0.01 0.03 0.48 -0.75 4.13 3.89 2dhyA19 VAL 13 HB 0.01 0.01 0.16 -0.04 2.12 2.26 2dhyA19 VAL 13 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.82 2dhyA19 VAL 13 HG23 0.01 -0.00 -0.06 -0.04 0.95 0.85 2dhyA19 ARG 14 H 0.02 0.24 0.20 -0.55 8.46 8.37 2dhyA19 ARG 14 HA 0.02 0.05 0.62 -0.75 4.34 4.28 2dhyA19 ARG 14 HB2 0.02 0.02 -0.29 -0.04 1.90 1.61 2dhyA19 ARG 14 HB3 0.04 0.15 -0.08 -0.04 1.80 1.86 2dhyA19 ARG 14 HG2 0.02 0.08 0.17 -0.04 1.67 1.91 2dhyA19 ARG 14 HG3 0.03 -0.04 -0.03 -0.04 1.67 1.59 2dhyA19 ARG 14 HD2 0.05 -0.05 0.02 -0.04 3.22 3.20 2dhyA19 ARG 14 HD3 0.05 0.18 -0.02 -0.04 3.22 3.39 2dhyA19 ARG 15 H 0.02 0.10 0.12 -0.55 8.46 8.16 2dhyA19 ARG 15 HA 0.02 -0.02 0.45 -0.75 4.34 4.04 2dhyA19 ARG 15 HB2 0.02 0.01 0.14 -0.04 1.90 2.03 2dhyA19 ARG 15 HB3 0.02 0.00 0.11 -0.04 1.80 1.89 2dhyA19 ARG 15 HG2 0.01 0.00 -0.02 -0.04 1.67 1.63 2dhyA19 ARG 15 HG3 0.02 -0.02 -0.05 -0.04 1.67 1.57 2dhyA19 ARG 15 HD2 0.01 -0.01 0.05 -0.04 3.22 3.23 2dhyA19 ARG 15 HD3 0.01 0.02 0.02 -0.04 3.22 3.23 2dhyA19 LEU 16 H 0.03 0.05 0.23 -0.55 8.37 8.12 2dhyA19 LEU 16 HA 0.04 0.00 0.38 -0.75 4.35 4.02 2dhyA19 LEU 16 HB2 0.04 0.04 -0.37 -0.04 1.64 1.31 2dhyA19 LEU 16 HB3 0.08 -0.11 0.07 -0.04 1.64 1.64 2dhyA19 LEU 16 HG 0.03 0.04 0.11 -0.04 1.64 1.79 2dhyA19 LEU 16 HD13 0.02 0.02 -0.01 -0.04 0.93 0.92 2dhyA19 LEU 16 HD23 0.06 -0.05 0.08 -0.04 0.89 0.93 2dhyA19 GLU 17 H 0.08 -0.09 0.19 -0.55 8.60 8.23 2dhyA19 GLU 17 HA 0.06 0.40 0.99 -0.75 4.29 4.99 2dhyA19 GLU 17 HB2 0.03 -0.10 0.07 -0.04 2.09 2.05 2dhyA19 GLU 17 HB3 0.01 -0.06 0.01 -0.04 1.99 1.90 2dhyA19 GLU 17 HG2 0.03 -0.08 -0.27 -0.04 2.34 1.97 2dhyA19 GLU 17 HG3 0.01 0.02 -0.05 -0.04 2.34 2.28 2dhyA19 PHE 18 H 0.15 0.03 0.15 -0.55 8.34 8.12 2dhyA19 PHE 18 HA 0.04 0.04 0.40 -0.75 4.62 4.34 2dhyA19 PHE 18 HB2 0.03 0.04 -0.03 -0.04 3.15 3.15 2dhyA19 PHE 18 HB3 0.03 0.25 -0.36 -0.04 3.06 2.94 2dhyA19 PHE 18 HD2 0.03 0.00 -0.02 -0.04 7.28 7.25 2dhyA19 PHE 18 HE2 -0.00 0.02 -0.02 -0.04 7.38 7.34 2dhyA19 PHE 18 HZ 0.22 0.03 -0.01 -0.04 7.32 7.52 2dhyA19 ASN 19 H -0.36 0.47 0.46 -0.55 8.53 8.55 2dhyA19 ASN 19 HA -0.89 0.04 0.36 -0.75 4.76 3.52 2dhyA19 ASN 19 HB2 -0.15 0.13 0.21 -0.04 2.88 3.03 2dhyA19 ASN 19 HB3 -0.16 0.03 -0.02 -0.04 2.79 2.59 2dhyA19 ASN 19 HD21 -0.15 -0.01 0.03 -0.04 7.03 6.85 2dhyA19 ASN 19 HD22 -0.09 0.03 0.03 -0.04 7.74 7.67 2dhyA19 GLN 20 H -0.08 0.24 -0.35 -0.55 8.47 7.74 2dhyA19 GLN 20 HA -0.06 0.11 0.32 -0.75 4.36 3.98 2dhyA19 GLN 20 HB2 -0.02 -0.11 -0.06 -0.04 2.15 1.91 2dhyA19 GLN 20 HB3 -0.04 0.06 -0.02 -0.04 2.02 1.98 2dhyA19 GLN 20 HG2 -0.02 0.03 0.03 -0.04 2.40 2.39 2dhyA19 GLN 20 HG3 -0.02 0.07 0.00 -0.04 2.39 2.41 2dhyA19 GLN 20 HE21 -0.02 0.04 0.01 -0.04 6.97 6.95 2dhyA19 GLN 20 HE22 -0.03 0.05 -0.03 -0.04 7.69 7.65 2dhyA19 ALA 21 H -0.02 0.02 -0.46 -0.55 8.40 7.39 2dhyA19 ALA 21 HA -0.16 0.02 0.36 -0.75 4.34 3.81 2dhyA19 ALA 21 HB3 0.10 -0.03 0.10 -0.04 1.41 1.55 2dhyA19 MET 22 H -0.01 0.60 -0.15 -0.55 8.47 8.37 2dhyA19 MET 22 HA 0.32 -0.04 0.32 -0.75 4.52 4.38 2dhyA19 MET 22 HB2 0.03 0.24 0.15 -0.04 2.15 2.54 2dhyA19 MET 22 HB3 0.23 -0.04 0.01 -0.04 2.03 2.18 2dhyA19 MET 22 HG2 -0.20 0.11 -0.15 -0.04 2.63 2.36 2dhyA19 MET 22 HG3 -0.18 -0.01 -0.03 -0.04 2.56 2.30 2dhyA19 MET 22 HE3 -0.97 -0.01 0.03 -0.04 2.10 1.12 2dhyA19 ASP 23 H -0.01 0.46 -0.20 -0.55 8.40 8.10 2dhyA19 ASP 23 HA 0.05 0.03 0.34 -0.75 4.63 4.29 2dhyA19 ASP 23 HB2 -0.03 0.09 0.20 -0.04 2.71 2.93 2dhyA19 ASP 23 HB3 -0.02 0.00 -0.05 -0.04 2.70 2.60 2dhyA19 ASP 24 H -0.09 0.48 -0.12 -0.55 8.40 8.12 2dhyA19 ASP 24 HA -0.06 0.03 0.33 -0.75 4.63 4.18 2dhyA19 ASP 24 HB2 -0.17 -0.03 0.10 -0.04 2.71 2.56 2dhyA19 ASP 24 HB3 -0.43 0.20 0.21 -0.04 2.70 2.65 2dhyA19 PHE 25 H -0.15 0.51 -0.12 -0.55 8.34 8.02 2dhyA19 PHE 25 HA 0.15 -0.01 0.38 -0.75 4.62 4.40 2dhyA19 PHE 25 HB2 0.02 0.15 0.13 -0.04 3.15 3.41 2dhyA19 PHE 25 HB3 0.02 -0.04 -0.03 -0.04 3.06 2.97 2dhyA19 PHE 25 HD2 0.01 -0.01 -0.16 -0.04 7.28 7.07 2dhyA19 PHE 25 HE2 -0.01 -0.05 -0.15 -0.04 7.38 7.14 2dhyA19 PHE 25 HZ -0.01 -0.14 -0.04 -0.04 7.32 7.09 2dhyA19 LYS 26 H 0.18 0.65 -0.19 -0.55 8.42 8.51 2dhyA19 LYS 26 HA 0.16 0.07 0.30 -0.75 4.32 4.10 2dhyA19 LYS 26 HB2 0.10 0.06 0.21 -0.04 1.87 2.19 2dhyA19 LYS 26 HB3 0.08 -0.03 -0.04 -0.04 1.79 1.76 2dhyA19 LYS 26 HG2 0.20 0.01 -0.05 -0.04 1.46 1.58 2dhyA19 LYS 26 HG3 0.13 -0.09 -0.06 -0.04 1.46 1.40 2dhyA19 LYS 26 HD2 0.10 0.07 0.03 -0.04 1.69 1.85 2dhyA19 LYS 26 HD3 0.15 0.01 -0.10 -0.04 1.68 1.70 2dhyA19 LYS 26 HE2 0.22 -0.16 -0.04 -0.04 2.99 2.98 2dhyA19 LYS 26 HE3 0.09 -0.01 -0.02 -0.04 2.99 3.02 2dhyA19 THR 27 H 0.07 0.54 -0.20 -0.55 8.28 8.14 2dhyA19 THR 27 HA 0.03 0.05 0.47 -0.75 4.39 4.18 2dhyA19 THR 27 HB 0.01 0.10 0.13 -0.04 4.32 4.52 2dhyA19 THR 27 HG23 -0.01 -0.02 -0.15 -0.04 1.22 1.01 2dhyA19 MET 28 H 0.12 0.54 -0.08 -0.55 8.47 8.49 2dhyA19 MET 28 HA -0.05 -0.01 0.42 -0.75 4.52 4.13 2dhyA19 MET 28 HB2 0.49 -0.03 0.18 -0.04 2.15 2.75 2dhyA19 MET 28 HB3 0.31 -0.08 -0.02 -0.04 2.03 2.20 2dhyA19 MET 28 HG2 0.04 0.03 0.03 -0.04 2.63 2.69 2dhyA19 MET 28 HG3 0.06 -0.15 -0.25 -0.04 2.56 2.18 2dhyA19 MET 28 HE3 0.29 -0.02 -0.07 -0.04 2.10 2.26 2dhyA19 PHE 29 H 0.36 0.99 -0.08 -0.55 8.34 9.06 2dhyA19 PHE 29 HA 0.04 0.21 0.92 -0.75 4.62 5.04 2dhyA19 PHE 29 HB2 0.07 0.01 0.15 -0.04 3.15 3.34 2dhyA19 PHE 29 HB3 0.04 -0.15 0.05 -0.04 3.06 2.96 2dhyA19 PHE 29 HD2 0.08 -0.02 -0.11 -0.04 7.28 7.19 2dhyA19 PHE 29 HE2 0.06 0.03 -0.20 -0.04 7.38 7.23 2dhyA19 PHE 29 HZ 0.04 -0.04 -0.15 -0.04 7.32 7.14 2dhyA19 PRO 30 HA 0.08 0.22 0.59 -0.51 4.44 4.83 2dhyA19 PRO 30 HB2 0.03 -0.03 0.02 -0.04 2.28 2.26 2dhyA19 PRO 30 HB3 0.03 0.06 0.11 -0.04 2.02 2.18 2dhyA19 PRO 30 HG2 0.01 -0.02 0.05 -0.04 2.03 2.03 2dhyA19 PRO 30 HG3 -0.00 0.07 0.05 -0.04 2.03 2.11 2dhyA19 PRO 30 HD2 0.00 0.00 0.21 -0.04 3.68 3.85 2dhyA19 PRO 30 HD3 -0.03 0.36 -0.12 -0.04 3.65 3.82 2dhyA19 ASN 31 H 0.11 0.09 -0.15 -0.55 8.53 8.04 2dhyA19 ASN 31 HA 0.06 0.13 0.55 -0.75 4.76 4.74 2dhyA19 ASN 31 HB2 0.06 0.01 0.07 -0.04 2.88 2.98 2dhyA19 ASN 31 HB3 0.11 -0.01 -0.04 -0.04 2.79 2.81 2dhyA19 ASN 31 HD21 0.06 0.04 -0.04 -0.04 7.03 7.05 2dhyA19 ASN 31 HD22 0.04 -0.01 -0.00 -0.04 7.74 7.72 2dhyA19 MET 32 H 0.16 0.09 -0.51 -0.55 8.47 7.66 2dhyA19 MET 32 HA 0.04 0.03 0.42 -0.75 4.52 4.26 2dhyA19 MET 32 HB2 0.18 0.16 0.08 -0.04 2.15 2.53 2dhyA19 MET 32 HB3 0.05 -0.03 -0.11 -0.04 2.03 1.89 2dhyA19 MET 32 HG2 -0.21 -0.04 0.01 -0.04 2.63 2.35 2dhyA19 MET 32 HG3 -0.08 -0.11 0.07 -0.04 2.56 2.40 2dhyA19 MET 32 HE3 -0.01 0.01 -0.09 -0.04 2.10 1.97 2dhyA19 ASP 33 H 0.00 0.04 0.22 -0.55 8.40 8.11 2dhyA19 ASP 33 HA 0.07 0.41 1.01 -0.75 4.63 5.37 2dhyA19 ASP 33 HB2 0.02 0.10 0.12 -0.04 2.71 2.92 2dhyA19 ASP 33 HB3 0.04 -0.38 0.06 -0.04 2.70 2.38 2dhyA19 TYR 34 H 0.20 0.30 0.17 -0.55 8.29 8.41 2dhyA19 TYR 34 HA 0.03 0.10 0.40 -0.75 4.56 4.34 2dhyA19 TYR 34 HB2 0.03 0.10 0.15 -0.04 3.06 3.29 2dhyA19 TYR 34 HB3 0.03 0.02 0.03 -0.04 2.98 3.02 2dhyA19 TYR 34 HD2 0.05 0.03 -0.05 -0.04 7.15 7.14 2dhyA19 TYR 34 HE2 0.08 0.02 -0.01 -0.04 6.85 6.89 2dhyA19 ASP 35 H 0.09 0.06 -0.29 -0.55 8.40 7.72 2dhyA19 ASP 35 HA 0.03 0.18 0.57 -0.75 4.63 4.66 2dhyA19 ASP 35 HB2 0.05 -0.03 0.07 -0.04 2.71 2.76 2dhyA19 ASP 35 HB3 0.01 0.07 -0.08 -0.04 2.70 2.66 2dhyA19 ILE 36 H -0.02 0.03 -0.21 -0.55 8.25 7.50 2dhyA19 ILE 36 HA -0.07 0.16 0.60 -0.75 4.18 4.12 2dhyA19 ILE 36 HB -0.06 -0.08 0.20 -0.04 1.89 1.90 2dhyA19 ILE 36 HG12 -0.00 -0.16 0.09 -0.04 1.49 1.37 2dhyA19 ILE 36 HG13 -0.01 0.13 0.05 -0.04 1.21 1.34 2dhyA19 ILE 36 HG23 -0.07 0.02 -0.01 -0.04 0.93 0.83 2dhyA19 ILE 36 HD13 -0.02 0.03 -0.08 -0.04 0.88 0.77 2dhyA19 ILE 37 H -0.11 0.92 0.17 -0.55 8.25 8.68 2dhyA19 ILE 37 HA -0.36 0.07 0.35 -0.75 4.18 3.49 2dhyA19 ILE 37 HB -0.18 -0.02 0.07 -0.04 1.89 1.71 2dhyA19 ILE 37 HG12 -0.14 0.04 -0.05 -0.04 1.49 1.29 2dhyA19 ILE 37 HG13 -0.11 -0.13 0.06 -0.04 1.21 0.99 2dhyA19 ILE 37 HG23 -0.55 -0.01 -0.14 -0.04 0.93 0.19 2dhyA19 ILE 37 HD13 0.07 -0.02 -0.45 -0.04 0.88 0.44 2dhyA19 GLU 38 H -0.21 0.31 -0.42 -0.55 8.60 7.73 2dhyA19 GLU 38 HA -0.17 -0.01 0.41 -0.75 4.29 3.75 2dhyA19 GLU 38 HB2 -0.14 0.14 0.12 -0.04 2.09 2.17 2dhyA19 GLU 38 HB3 -0.11 -0.04 -0.02 -0.04 1.99 1.78 2dhyA19 GLU 38 HG2 -0.20 -0.12 -0.01 -0.04 2.34 1.97 2dhyA19 GLU 38 HG3 -0.55 0.28 0.13 -0.04 2.34 2.17 2dhyA19 CYS 39 H -0.11 0.35 -0.35 -0.55 8.50 7.84 2dhyA19 CYS 39 HA -0.07 -0.02 0.35 -0.75 4.58 4.10 2dhyA19 CYS 39 HB2 -0.08 0.04 0.37 -0.04 2.97 3.27 2dhyA19 CYS 39 HB3 -0.07 -0.03 0.03 -0.04 2.97 2.85 2dhyA19 VAL 40 H -0.15 0.63 -0.25 -0.55 8.24 7.91 2dhyA19 VAL 40 HA -0.10 0.03 0.41 -0.75 4.13 3.72 2dhyA19 VAL 40 HB -0.25 0.12 0.15 -0.04 2.12 2.09 2dhyA19 VAL 40 HG13 -0.13 -0.01 -0.00 -0.04 0.97 0.80 2dhyA19 VAL 40 HG23 -0.16 0.03 -0.00 -0.04 0.95 0.77 2dhyA19 LEU 41 H -0.20 0.48 -0.05 -0.55 8.37 8.06 2dhyA19 LEU 41 HA -0.07 -0.07 0.34 -0.75 4.35 3.79 2dhyA19 LEU 41 HB2 -0.11 0.15 0.29 -0.04 1.64 1.93 2dhyA19 LEU 41 HB3 -0.02 -0.12 0.04 -0.04 1.64 1.49 2dhyA19 LEU 41 HG -0.38 0.29 0.03 -0.04 1.64 1.54 2dhyA19 LEU 41 HD13 0.11 -0.03 -0.09 -0.04 0.93 0.88 2dhyA19 LEU 41 HD23 0.17 -0.04 -0.07 -0.04 0.89 0.91 2dhyA19 ARG 42 H -0.08 0.80 -0.11 -0.55 8.46 8.51 2dhyA19 ARG 42 HA -0.04 -0.08 0.56 -0.75 4.34 4.02 2dhyA19 ARG 42 HB2 -0.05 0.12 0.09 -0.04 1.90 2.01 2dhyA19 ARG 42 HB3 -0.05 -0.01 0.04 -0.04 1.80 1.73 2dhyA19 ARG 42 HG2 -0.07 -0.14 -0.01 -0.04 1.67 1.41 2dhyA19 ARG 42 HG3 -0.07 0.07 -0.11 -0.04 1.67 1.52 2dhyA19 ARG 42 HD2 -0.06 0.03 -0.02 -0.04 3.22 3.13 2dhyA19 ARG 42 HD3 -0.06 -0.01 -0.00 -0.04 3.22 3.10 2dhyA19 ALA 43 H -0.06 0.99 0.14 -0.55 8.40 8.92 2dhyA19 ALA 43 HA -0.04 -0.03 0.38 -0.75 4.34 3.90 2dhyA19 ALA 43 HB3 -0.05 -0.01 0.10 -0.04 1.41 1.40 2dhyA19 ASN 44 H -0.05 0.79 -0.34 -0.55 8.53 8.39 2dhyA19 ASN 44 HA -0.02 0.08 0.61 -0.75 4.76 4.67 2dhyA19 ASN 44 HB2 -0.03 0.04 -0.04 -0.04 2.88 2.81 2dhyA19 ASN 44 HB3 -0.01 -0.09 -0.08 -0.04 2.79 2.56 2dhyA19 ASN 44 HD21 -0.03 -0.01 -0.17 -0.04 7.03 6.78 2dhyA19 ASN 44 HD22 -0.01 -0.04 -0.10 -0.04 7.74 7.55 2dhyA19 SER 45 H -0.03 0.07 -0.33 -0.55 8.46 7.63 2dhyA19 SER 45 HA -0.02 -0.07 0.47 -0.75 4.49 4.11 2dhyA19 SER 45 HB2 -0.01 0.10 -0.45 -0.04 3.95 3.54 2dhyA19 SER 45 HB3 -0.01 -0.03 0.37 -0.04 3.93 4.22 2dhyA19 GLY 46 H -0.01 0.13 0.08 -0.55 8.43 8.08 2dhyA19 GLY 46 HA2 0.03 -0.13 0.35 -0.51 4.01 3.74 2dhyA19 GLY 46 HA3 0.01 0.00 0.35 -0.51 4.01 3.86 2dhyA19 ALA 47 H 0.04 0.10 -0.13 -0.55 8.40 7.86 2dhyA19 ALA 47 HA 0.04 0.05 0.54 -0.75 4.34 4.21 2dhyA19 ALA 47 HB3 0.02 0.05 -0.16 -0.04 1.41 1.28 2dhyA19 VAL 48 H 0.08 0.22 0.09 -0.55 8.24 8.08 2dhyA19 VAL 48 HA 0.33 0.13 0.46 -0.75 4.13 4.30 2dhyA19 VAL 48 HB 0.05 -0.02 0.16 -0.04 2.12 2.26 2dhyA19 VAL 48 HG13 -0.09 0.03 -0.11 -0.04 0.97 0.76 2dhyA19 VAL 48 HG23 0.11 0.01 0.04 -0.04 0.95 1.07 2dhyA19 ASP 49 H 0.05 0.13 0.04 -0.55 8.40 8.08 2dhyA19 ASP 49 HA 0.06 0.09 0.30 -0.75 4.63 4.32 2dhyA19 ASP 49 HB2 0.03 -0.05 0.09 -0.04 2.71 2.74 2dhyA19 ASP 49 HB3 0.03 0.09 -0.10 -0.04 2.70 2.69 2dhyA19 ALA 50 H 0.04 -0.03 -0.74 -0.55 8.40 7.13 2dhyA19 ALA 50 HA 0.02 0.11 0.56 -0.75 4.34 4.28 2dhyA19 ALA 50 HB3 0.01 0.04 0.00 -0.04 1.41 1.42 2dhyA19 THR 51 H 0.03 0.90 0.14 -0.55 8.28 8.80 2dhyA19 THR 51 HA -0.08 -0.02 0.28 -0.75 4.39 3.82 2dhyA19 THR 51 HB 0.11 -0.09 0.17 -0.04 4.32 4.47 2dhyA19 THR 51 HG23 -0.48 -0.04 0.01 -0.04 1.22 0.66 2dhyA19 ILE 52 H 0.09 0.54 -0.85 -0.55 8.25 7.47 2dhyA19 ILE 52 HA 0.08 0.02 0.46 -0.75 4.18 3.98 2dhyA19 ILE 52 HB 0.11 0.17 0.06 -0.04 1.89 2.18 2dhyA19 ILE 52 HG12 0.30 -0.00 -0.08 -0.04 1.49 1.66 2dhyA19 ILE 52 HG13 0.35 -0.01 -0.16 -0.04 1.21 1.35 2dhyA19 ILE 52 HG23 0.17 -0.02 -0.12 -0.04 0.93 0.92 2dhyA19 ILE 52 HD13 0.07 -0.03 -0.17 -0.04 0.88 0.71 2dhyA19 ASP 53 H 0.05 0.38 0.10 -0.55 8.40 8.38 2dhyA19 ASP 53 HA 0.06 -0.01 0.33 -0.75 4.63 4.25 2dhyA19 ASP 53 HB2 0.03 0.08 0.24 -0.04 2.71 3.01 2dhyA19 ASP 53 HB3 0.01 0.05 0.06 -0.04 2.70 2.78 2dhyA19 GLN 54 H -0.03 0.48 -0.56 -0.55 8.47 7.82 2dhyA19 GLN 54 HA -0.04 -0.00 0.32 -0.75 4.36 3.89 2dhyA19 GLN 54 HB2 -0.10 0.15 0.04 -0.04 2.15 2.20 2dhyA19 GLN 54 HB3 -0.10 -0.03 -0.03 -0.04 2.02 1.81 2dhyA19 GLN 54 HG2 -0.03 -0.02 -0.07 -0.04 2.40 2.24 2dhyA19 GLN 54 HG3 -0.06 -0.01 -0.11 -0.04 2.39 2.17 2dhyA19 GLN 54 HE21 -0.03 0.00 -0.06 -0.04 6.97 6.85 2dhyA19 GLN 54 HE22 -0.03 0.00 -0.04 -0.04 7.69 7.58 2dhyA19 LEU 55 H -0.21 0.46 0.06 -0.55 8.37 8.12 2dhyA19 LEU 55 HA -0.21 -0.05 0.37 -0.75 4.35 3.71 2dhyA19 LEU 55 HB2 -1.10 0.08 0.11 -0.04 1.64 0.70 2dhyA19 LEU 55 HB3 -0.98 -0.05 0.05 -0.04 1.64 0.61 2dhyA19 LEU 55 HG -0.38 0.26 0.20 -0.04 1.64 1.68 2dhyA19 LEU 55 HD13 -0.58 -0.03 0.02 -0.04 0.93 0.31 2dhyA19 LEU 55 HD23 -0.26 -0.04 -0.04 -0.04 0.89 0.50 2dhyA19 LEU 56 H -0.02 0.76 -0.34 -0.55 8.37 8.23 2dhyA19 LEU 56 HA 0.39 -0.00 0.28 -0.75 4.35 4.27 2dhyA19 LEU 56 HB2 0.09 0.06 0.11 -0.04 1.64 1.87 2dhyA19 LEU 56 HB3 0.10 -0.03 -0.01 -0.04 1.64 1.67 2dhyA19 LEU 56 HG 0.39 -0.01 -0.13 -0.04 1.64 1.85 2dhyA19 LEU 56 HD13 0.11 -0.03 -0.13 -0.04 0.93 0.83 2dhyA19 LEU 56 HD23 0.13 -0.00 -0.03 -0.04 0.89 0.95 2dhyA19 GLN 57 H 0.04 0.68 0.03 -0.55 8.47 8.67 2dhyA19 GLN 57 HA 0.04 -0.03 0.39 -0.75 4.36 4.00 2dhyA19 GLN 57 HB2 0.01 0.19 0.22 -0.04 2.15 2.53 2dhyA19 GLN 57 HB3 0.01 -0.03 0.01 -0.04 2.02 1.96 2dhyA19 GLN 57 HG2 0.02 -0.06 0.04 -0.04 2.40 2.36 2dhyA19 GLN 57 HG3 0.02 -0.02 0.05 -0.04 2.39 2.40 2dhyA19 GLN 57 HE21 0.02 0.03 0.02 -0.04 6.97 7.00 2dhyA19 GLN 57 HE22 0.01 -0.05 -0.03 -0.04 7.69 7.59 2dhyA19 MET 58 H -0.00 0.52 -0.03 -0.55 8.47 8.42 2dhyA19 MET 58 HA 0.01 -0.05 0.31 -0.75 4.52 4.03 2dhyA19 MET 58 HB2 -0.04 0.06 0.16 -0.04 2.15 2.29 2dhyA19 MET 58 HB3 -0.01 -0.04 -0.03 -0.04 2.03 1.90 2dhyA19 MET 58 HG2 -0.03 -0.04 0.00 -0.04 2.63 2.52 2dhyA19 MET 58 HG3 -0.03 0.01 0.05 -0.04 2.56 2.55 2dhyA19 MET 58 HE3 -0.08 -0.01 -0.05 -0.04 2.10 1.91 2dhyA19 ASN 59 H 0.09 0.88 -0.11 -0.55 8.53 8.85 2dhyA19 ASN 59 HA 0.09 -0.06 0.34 -0.75 4.76 4.38 2dhyA19 ASN 59 HB2 0.38 0.09 0.08 -0.04 2.88 3.39 2dhyA19 ASN 59 HB3 0.20 0.04 -0.02 -0.04 2.79 2.97 2dhyA19 ASN 59 HD21 0.38 -0.03 -0.03 -0.04 7.03 7.31 2dhyA19 ASN 59 HD22 0.23 -0.12 -0.02 -0.04 7.74 7.79 2dhyA19 LEU 60 H 0.09 0.63 -0.08 -0.55 8.37 8.46 2dhyA19 LEU 60 HA 0.04 -0.06 0.33 -0.75 4.35 3.90 2dhyA19 LEU 60 HB2 0.05 0.05 0.30 -0.04 1.64 2.00 2dhyA19 LEU 60 HB3 0.03 -0.16 -0.10 -0.04 1.64 1.38 2dhyA19 LEU 60 HG 0.05 -0.00 -0.01 -0.04 1.64 1.64 2dhyA19 LEU 60 HD13 0.06 -0.06 -0.26 -0.04 0.93 0.62 2dhyA19 LEU 60 HD23 0.02 -0.02 -0.10 -0.04 0.89 0.76 2dhyA19 GLU 61 H 0.03 0.50 0.04 -0.55 8.60 8.62 2dhyA19 GLU 61 HA 0.02 -0.12 0.32 -0.75 4.29 3.75 2dhyA19 GLU 61 HB2 0.02 0.28 -0.43 -0.04 2.09 1.93 2dhyA19 GLU 61 HB3 0.02 -0.09 0.32 -0.04 1.99 2.20 2dhyA19 GLU 61 HG2 0.01 -0.15 0.05 -0.04 2.34 2.21 2dhyA19 GLU 61 HG3 0.02 0.25 0.06 -0.04 2.34 2.63 2dhyA19 SER 62 H 0.01 -0.02 -0.02 -0.55 8.46 7.90 2dhyA19 SER 62 HA 0.01 -0.10 0.38 -0.75 4.49 4.03 2dhyA19 SER 62 HB2 0.01 0.09 -0.41 -0.04 3.95 3.59 2dhyA19 SER 62 HB3 0.01 0.02 0.13 -0.04 3.93 4.05 2dhyA19 GLY 63 H 0.01 0.18 0.13 -0.55 8.43 8.21 2dhyA19 GLY 63 HA2 0.01 0.10 0.45 -0.51 4.01 4.05 2dhyA19 GLY 63 HA3 0.01 0.11 0.25 -0.51 4.01 3.87 2dhyA19 PRO 64 HA 0.01 0.08 0.55 -0.51 4.44 4.56 2dhyA19 PRO 64 HB2 0.00 0.05 -0.03 -0.04 2.28 2.26 2dhyA19 PRO 64 HB3 0.00 0.02 0.09 -0.04 2.02 2.10 2dhyA19 PRO 64 HG2 0.00 0.03 0.02 -0.04 2.03 2.04 2dhyA19 PRO 64 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 2dhyA19 PRO 64 HD2 0.01 0.14 0.19 -0.04 3.68 3.97 2dhyA19 PRO 64 HD3 0.01 0.15 0.18 -0.04 3.65 3.95 2dhyA19 SER 65 H 0.01 0.20 0.19 -0.55 8.46 8.31 2dhyA19 SER 65 HA 0.01 0.20 0.97 -0.75 4.49 4.92 2dhyA19 SER 65 HB2 0.01 0.01 0.05 -0.04 3.95 3.98 2dhyA19 SER 65 HB3 0.01 -0.05 -0.07 -0.04 3.93 3.78 2dhyA19 SER 66 H 0.01 0.04 0.11 -0.55 8.46 8.07 2dhyA19 SER 66 HA 0.00 0.28 1.02 -0.75 4.49 5.03 2dhyA19 SER 66 HB2 0.00 0.04 -0.01 -0.04 3.95 3.94 2dhyA19 SER 66 HB3 0.00 0.06 -0.07 -0.04 3.93 3.87 2dhyA19 GLY 67 H 0.01 0.08 0.07 -0.55 8.43 8.05 2dhyA19 GLY 67 HA2 0.00 0.12 0.19 -0.51 4.01 3.81 2dhyA19 GLY 67 HA3 0.01 0.06 0.20 -0.51 4.01 3.76