============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 7 0.840 6.396 -2.426 -2.997 -99.200 -91.000 HIS 14 0.900 4.100 3.872 -0.989 -99.200 -91.000 TYR 38 0.840 -5.339 -7.923 5.776 -99.200 -91.000 TYR 44 0.840 -4.384 4.111 2.277 -99.200 -91.000 TYR 49 0.840 -5.462 4.160 6.829 -99.200 -91.000 TYR 75 0.840 7.296 -7.788 -2.388 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dvhA24 ALA 1 HA 0.00 -0.01 0.14 -0.75 4.34 3.72 2dvhA24 ALA 1 HB3 0.02 -0.01 0.07 -0.04 1.41 1.45 2dvhA24 ASP 2 H 0.01 0.10 0.08 -0.55 8.40 8.04 2dvhA24 ASP 2 HA -0.00 0.02 0.35 -0.75 4.63 4.25 2dvhA24 ASP 2 HB2 0.02 0.05 0.05 -0.04 2.71 2.78 2dvhA24 ASP 2 HB3 0.02 -0.02 -0.01 -0.04 2.70 2.64 2dvhA24 GLY 3 H -0.00 0.11 0.12 -0.55 8.43 8.12 2dvhA24 GLY 3 HA2 0.01 0.06 0.33 -0.51 4.01 3.89 2dvhA24 GLY 3 HA3 0.01 0.21 0.16 -0.51 4.01 3.89 2dvhA24 ALA 4 H -0.13 0.76 -0.19 -0.55 8.40 8.30 2dvhA24 ALA 4 HA -0.92 -0.00 0.32 -0.75 4.34 2.99 2dvhA24 ALA 4 HB3 -0.16 0.07 0.05 -0.04 1.41 1.33 2dvhA24 ALA 5 H -0.08 0.72 -0.09 -0.55 8.40 8.40 2dvhA24 ALA 5 HA -0.05 0.05 0.30 -0.75 4.34 3.90 2dvhA24 ALA 5 HB3 -0.02 0.00 -0.03 -0.04 1.41 1.32 2dvhA24 LEU 6 H -0.05 0.05 -0.58 -0.55 8.37 7.25 2dvhA24 LEU 6 HA -0.03 0.11 0.54 -0.75 4.35 4.21 2dvhA24 LEU 6 HB2 -0.00 0.11 0.17 -0.04 1.64 1.89 2dvhA24 LEU 6 HB3 0.00 0.02 0.01 -0.04 1.64 1.64 2dvhA24 LEU 6 HG -0.00 0.09 -0.02 -0.04 1.64 1.66 2dvhA24 LEU 6 HD13 -0.01 -0.03 -0.13 -0.04 0.93 0.71 2dvhA24 LEU 6 HD23 0.02 -0.02 0.03 -0.04 0.89 0.88 2dvhA24 TYR 7 H -0.01 0.70 0.13 -0.55 8.29 8.56 2dvhA24 TYR 7 HA -0.04 -0.05 0.30 -0.75 4.56 4.02 2dvhA24 TYR 7 HB2 -0.19 0.04 0.09 -0.04 3.06 2.96 2dvhA24 TYR 7 HB3 -0.39 0.09 0.11 -0.04 2.98 2.74 2dvhA24 TYR 7 HD2 0.03 0.01 -0.10 -0.04 7.15 7.05 2dvhA24 TYR 7 HE2 0.04 0.06 -0.10 -0.04 6.85 6.81 2dvhA24 LYS 8 H -0.08 0.59 -0.25 -0.55 8.42 8.13 2dvhA24 LYS 8 HA -0.10 -0.01 0.30 -0.75 4.32 3.76 2dvhA24 LYS 8 HB2 -0.03 -0.05 0.04 -0.04 1.87 1.79 2dvhA24 LYS 8 HB3 -0.03 0.05 0.05 -0.04 1.79 1.82 2dvhA24 LYS 8 HG2 -0.04 -0.02 0.00 -0.04 1.46 1.36 2dvhA24 LYS 8 HG3 -0.06 0.05 -0.18 -0.04 1.46 1.23 2dvhA24 LYS 8 HD2 -0.04 0.05 -0.03 -0.04 1.69 1.64 2dvhA24 LYS 8 HD3 -0.05 -0.03 -0.39 -0.04 1.68 1.17 2dvhA24 LYS 8 HE2 -0.02 -0.04 -0.05 -0.04 2.99 2.84 2dvhA24 LYS 8 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 2dvhA24 SER 9 H -0.12 0.61 -0.35 -0.55 8.46 8.04 2dvhA24 SER 9 HA -0.08 0.06 0.55 -0.75 4.49 4.28 2dvhA24 SER 9 HB2 -0.07 -0.00 0.07 -0.04 3.95 3.91 2dvhA24 SER 9 HB3 -0.05 -0.05 0.08 -0.04 3.93 3.86 2dvhA24 CYS 10 H -0.23 0.40 -0.02 -0.55 8.50 8.11 2dvhA24 CYS 10 HA -0.04 0.01 0.33 -0.75 4.58 4.13 2dvhA24 CYS 10 HB2 -0.46 0.12 0.09 -0.04 2.97 2.69 2dvhA24 CYS 10 HB3 0.05 -0.04 0.07 -0.04 2.97 3.00 2dvhA24 ILE 11 H -0.40 0.50 -0.35 -0.55 8.25 7.44 2dvhA24 ILE 11 HA -0.08 -0.07 0.31 -0.75 4.18 3.59 2dvhA24 ILE 11 HB -0.12 0.32 0.01 -0.04 1.89 2.05 2dvhA24 ILE 11 HG12 -0.04 0.07 -0.02 -0.04 1.49 1.46 2dvhA24 ILE 11 HG13 -0.62 0.15 -0.09 -0.04 1.21 0.61 2dvhA24 ILE 11 HG23 0.00 -0.08 -0.05 -0.04 0.93 0.76 2dvhA24 ILE 11 HD13 0.07 -0.00 -0.00 -0.04 0.88 0.91 2dvhA24 GLY 12 H -0.08 0.58 -0.40 -0.55 8.43 7.98 2dvhA24 GLY 12 HA2 -0.04 -0.00 0.36 -0.51 4.01 3.82 2dvhA24 GLY 12 HA3 -0.05 0.08 0.31 -0.51 4.01 3.84 2dvhA24 CYS 13 H -0.07 0.45 -0.18 -0.55 8.50 8.15 2dvhA24 CYS 13 HA -0.11 0.12 0.73 -0.75 4.58 4.56 2dvhA24 CYS 13 HB2 -0.21 0.06 0.13 -0.04 2.97 2.91 2dvhA24 CYS 13 HB3 -0.34 -0.06 -0.00 -0.04 2.97 2.53 2dvhA24 HIS 14 H -0.01 0.45 0.07 -0.55 8.41 8.37 2dvhA24 HIS 14 HA 0.03 0.20 0.45 -0.75 4.63 4.56 2dvhA24 HIS 14 HB2 -0.00 0.01 -0.17 -0.04 3.26 3.06 2dvhA24 HIS 14 HB3 0.14 -0.09 -0.03 -0.04 3.20 3.18 2dvhA24 HIS 14 HD2 -0.02 0.02 0.00 -0.04 6.97 6.92 2dvhA24 HIS 14 HE1 0.05 0.08 -0.06 -0.04 7.75 7.78 2dvhA24 GLY 15 H 0.05 0.65 0.01 -0.55 8.43 8.60 2dvhA24 GLY 15 HA2 0.04 0.08 0.35 -0.51 4.01 3.98 2dvhA24 GLY 15 HA3 0.05 0.06 0.44 -0.51 4.01 4.05 2dvhA24 ALA 16 H 0.07 0.19 0.11 -0.55 8.40 8.22 2dvhA24 ALA 16 HA 0.12 0.09 0.34 -0.75 4.34 4.14 2dvhA24 ALA 16 HB3 0.07 0.05 0.07 -0.04 1.41 1.56 2dvhA24 ASP 17 H 0.09 0.16 0.25 -0.55 8.40 8.34 2dvhA24 ASP 17 HA 0.07 0.09 0.36 -0.75 4.63 4.40 2dvhA24 ASP 17 HB2 0.04 0.03 0.04 -0.04 2.71 2.79 2dvhA24 ASP 17 HB3 0.00 -0.08 0.12 -0.04 2.70 2.71 2dvhA24 GLY 18 H 0.16 0.45 -0.55 -0.55 8.43 7.94 2dvhA24 GLY 18 HA2 0.27 0.02 -0.10 -0.51 4.01 3.69 2dvhA24 GLY 18 HA3 0.19 0.01 0.63 -0.51 4.01 4.33 2dvhA24 SER 19 H 0.11 0.36 0.24 -0.55 8.46 8.63 2dvhA24 SER 19 HA 0.07 0.06 0.43 -0.75 4.49 4.29 2dvhA24 SER 19 HB2 0.05 0.03 0.09 -0.04 3.95 4.08 2dvhA24 SER 19 HB3 0.04 0.01 0.05 -0.04 3.93 3.99 2dvhA24 LYS 20 H 0.08 0.57 0.22 -0.55 8.42 8.73 2dvhA24 LYS 20 HA 0.03 0.03 0.55 -0.75 4.32 4.18 2dvhA24 LYS 20 HB2 0.01 -0.02 0.00 -0.04 1.87 1.82 2dvhA24 LYS 20 HB3 0.02 -0.11 0.01 -0.04 1.79 1.68 2dvhA24 LYS 20 HG2 0.00 -0.02 -0.42 -0.04 1.46 0.98 2dvhA24 LYS 20 HG3 -0.03 0.01 -0.46 -0.04 1.46 0.94 2dvhA24 LYS 20 HD2 -0.04 0.05 -0.09 -0.04 1.69 1.57 2dvhA24 LYS 20 HD3 -0.01 -0.06 -0.09 -0.04 1.68 1.47 2dvhA24 LYS 20 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.85 2dvhA24 LYS 20 HE3 0.01 -0.12 -0.12 -0.04 2.99 2.72 2dvhA24 ALA 21 H 0.02 0.07 0.14 -0.55 8.40 8.08 2dvhA24 ALA 21 HA 0.04 0.26 0.49 -0.75 4.34 4.38 2dvhA24 ALA 21 HB3 0.02 -0.03 0.07 -0.04 1.41 1.43 2dvhA24 ALA 22 H -0.02 0.26 0.07 -0.55 8.40 8.16 2dvhA24 ALA 22 HA -0.09 0.13 0.34 -0.75 4.34 3.97 2dvhA24 ALA 22 HB3 -0.24 0.00 0.01 -0.04 1.41 1.14 2dvhA24 MET 23 H -0.09 0.11 0.10 -0.55 8.47 8.05 2dvhA24 MET 23 HA -0.04 -0.03 0.35 -0.75 4.52 4.05 2dvhA24 MET 23 HB2 -0.06 0.03 0.11 -0.04 2.15 2.19 2dvhA24 MET 23 HB3 -0.04 0.00 0.03 -0.04 2.03 1.98 2dvhA24 MET 23 HG2 -0.08 -0.02 0.14 -0.04 2.63 2.63 2dvhA24 MET 23 HG3 -0.05 0.04 0.08 -0.04 2.56 2.59 2dvhA24 MET 23 HE3 -0.05 0.01 0.03 -0.04 2.10 2.05 2dvhA24 GLY 24 H -0.02 0.09 0.15 -0.55 8.43 8.10 2dvhA24 GLY 24 HA2 -0.01 -0.00 0.31 -0.51 4.01 3.79 2dvhA24 GLY 24 HA3 -0.01 0.04 0.41 -0.51 4.01 3.93 2dvhA24 SER 25 H -0.01 0.11 -0.07 -0.55 8.46 7.94 2dvhA24 SER 25 HA 0.00 0.07 0.24 -0.75 4.49 4.04 2dvhA24 SER 25 HB2 0.01 0.10 -0.00 -0.04 3.95 4.01 2dvhA24 SER 25 HB3 0.01 -0.00 0.13 -0.04 3.93 4.03 2dvhA24 ALA 26 H 0.00 0.57 -0.44 -0.55 8.40 7.99 2dvhA24 ALA 26 HA 0.03 0.03 0.22 -0.75 4.34 3.87 2dvhA24 ALA 26 HB3 0.03 -0.00 -0.19 -0.04 1.41 1.21 2dvhA24 LYS 27 H 0.07 0.04 0.08 -0.55 8.42 8.06 2dvhA24 LYS 27 HA 0.06 0.08 0.40 -0.75 4.32 4.10 2dvhA24 LYS 27 HB2 0.09 -0.08 0.13 -0.04 1.87 1.98 2dvhA24 LYS 27 HB3 0.11 0.01 -0.01 -0.04 1.79 1.87 2dvhA24 LYS 27 HG2 0.06 -0.01 0.05 -0.04 1.46 1.51 2dvhA24 LYS 27 HG3 0.07 -0.07 0.01 -0.04 1.46 1.43 2dvhA24 LYS 27 HD2 0.07 0.13 -0.09 -0.04 1.69 1.76 2dvhA24 LYS 27 HD3 0.05 0.05 0.03 -0.04 1.68 1.77 2dvhA24 LYS 27 HE2 0.04 0.04 -0.02 -0.04 2.99 3.01 2dvhA24 LYS 27 HE3 0.04 -0.05 -0.00 -0.04 2.99 2.94 2dvhA24 PRO 28 HA 0.15 0.09 0.34 -0.51 4.44 4.51 2dvhA24 PRO 28 HB2 0.06 -0.04 -0.02 -0.04 2.28 2.24 2dvhA24 PRO 28 HB3 0.08 0.08 0.07 -0.04 2.02 2.22 2dvhA24 PRO 28 HG2 0.05 -0.03 0.05 -0.04 2.03 2.06 2dvhA24 PRO 28 HG3 0.06 0.05 -0.11 -0.04 2.03 1.98 2dvhA24 PRO 28 HD2 0.05 0.02 0.18 -0.04 3.68 3.89 2dvhA24 PRO 28 HD3 0.05 0.22 0.22 -0.04 3.65 4.10 2dvhA24 VAL 29 H 0.17 0.41 0.26 -0.55 8.24 8.53 2dvhA24 VAL 29 HA 0.04 0.04 0.48 -0.75 4.13 3.94 2dvhA24 VAL 29 HB 0.01 0.01 0.24 -0.04 2.12 2.34 2dvhA24 VAL 29 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.81 2dvhA24 VAL 29 HG23 -0.31 -0.01 0.00 -0.04 0.95 0.59 2dvhA24 LYS 30 H 0.07 0.49 -0.03 -0.55 8.42 8.39 2dvhA24 LYS 30 HA 0.00 0.13 0.25 -0.75 4.32 3.95 2dvhA24 LYS 30 HB2 0.05 -0.06 -0.42 -0.04 1.87 1.40 2dvhA24 LYS 30 HB3 0.03 0.03 -0.07 -0.04 1.79 1.74 2dvhA24 LYS 30 HG2 -0.00 0.16 -0.20 -0.04 1.46 1.37 2dvhA24 LYS 30 HG3 0.01 -0.12 -0.12 -0.04 1.46 1.19 2dvhA24 LYS 30 HD2 0.03 -0.07 -0.10 -0.04 1.69 1.51 2dvhA24 LYS 30 HD3 0.02 0.05 -0.07 -0.04 1.68 1.63 2dvhA24 LYS 30 HE2 0.01 -0.10 -0.03 -0.04 2.99 2.83 2dvhA24 LYS 30 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 2dvhA24 GLY 31 H -0.04 0.08 0.10 -0.55 8.43 8.02 2dvhA24 GLY 31 HA2 -0.04 -0.09 0.23 -0.51 4.01 3.61 2dvhA24 GLY 31 HA3 -0.04 0.21 0.27 -0.51 4.01 3.95 2dvhA24 GLN 32 H 0.00 0.60 -0.10 -0.55 8.47 8.43 2dvhA24 GLN 32 HA 0.01 0.12 0.38 -0.75 4.36 4.11 2dvhA24 GLN 32 HB2 0.02 -0.21 0.04 -0.04 2.15 1.96 2dvhA24 GLN 32 HB3 0.02 -0.03 0.02 -0.04 2.02 2.00 2dvhA24 GLN 32 HG2 0.04 0.21 -0.04 -0.04 2.40 2.56 2dvhA24 GLN 32 HG3 0.03 0.01 0.11 -0.04 2.39 2.50 2dvhA24 GLN 32 HE21 0.08 0.64 -0.19 -0.04 6.97 7.46 2dvhA24 GLN 32 HE22 0.12 -0.11 -0.16 -0.04 7.69 7.50 2dvhA24 GLY 33 H 0.00 0.08 -0.15 -0.55 8.43 7.82 2dvhA24 GLY 33 HA2 -0.01 0.18 0.23 -0.51 4.01 3.90 2dvhA24 GLY 33 HA3 -0.00 0.09 0.57 -0.51 4.01 4.15 2dvhA24 ALA 34 H -0.01 0.33 0.12 -0.55 8.40 8.29 2dvhA24 ALA 34 HA 0.02 0.13 0.29 -0.75 4.34 4.03 2dvhA24 ALA 34 HB3 -0.01 0.04 0.03 -0.04 1.41 1.43 2dvhA24 GLU 35 H 0.01 0.13 -0.28 -0.55 8.60 7.92 2dvhA24 GLU 35 HA 0.06 0.07 0.38 -0.75 4.29 4.05 2dvhA24 GLU 35 HB2 0.01 -0.01 0.06 -0.04 2.09 2.10 2dvhA24 GLU 35 HB3 0.02 0.06 -0.03 -0.04 1.99 2.00 2dvhA24 GLU 35 HG2 0.00 0.06 0.01 -0.04 2.34 2.38 2dvhA24 GLU 35 HG3 0.01 0.02 0.02 -0.04 2.34 2.34 2dvhA24 GLU 36 H 0.01 0.12 -0.23 -0.55 8.60 7.96 2dvhA24 GLU 36 HA -0.03 0.04 0.35 -0.75 4.29 3.89 2dvhA24 GLU 36 HB2 0.01 0.09 0.04 -0.04 2.09 2.19 2dvhA24 GLU 36 HB3 0.00 0.04 -0.06 -0.04 1.99 1.93 2dvhA24 GLU 36 HG2 0.00 -0.10 -0.01 -0.04 2.34 2.19 2dvhA24 GLU 36 HG3 0.01 0.15 -0.11 -0.04 2.34 2.34 2dvhA24 LEU 37 H 0.02 0.71 -0.06 -0.55 8.37 8.49 2dvhA24 LEU 37 HA 0.02 0.03 0.31 -0.75 4.35 3.97 2dvhA24 LEU 37 HB2 0.04 0.04 0.08 -0.04 1.64 1.75 2dvhA24 LEU 37 HB3 0.05 -0.03 -0.02 -0.04 1.64 1.60 2dvhA24 LEU 37 HG 0.02 -0.08 0.01 -0.04 1.64 1.54 2dvhA24 LEU 37 HD13 -0.01 -0.01 -0.29 -0.04 0.93 0.58 2dvhA24 LEU 37 HD23 0.02 0.05 0.00 -0.04 0.89 0.92 2dvhA24 TYR 38 H 0.13 0.70 -0.14 -0.55 8.29 8.42 2dvhA24 TYR 38 HA -0.01 -0.01 0.42 -0.75 4.56 4.20 2dvhA24 TYR 38 HB2 -0.02 0.07 0.15 -0.04 3.06 3.23 2dvhA24 TYR 38 HB3 -0.03 0.07 0.20 -0.04 2.98 3.18 2dvhA24 TYR 38 HD2 -0.02 0.03 -0.12 -0.04 7.15 7.01 2dvhA24 TYR 38 HE2 -0.01 -0.02 -0.06 -0.04 6.85 6.72 2dvhA24 LYS 39 H 0.01 0.60 0.00 -0.55 8.42 8.48 2dvhA24 LYS 39 HA -0.34 -0.01 0.40 -0.75 4.32 3.61 2dvhA24 LYS 39 HB2 -0.12 0.12 0.18 -0.04 1.87 2.01 2dvhA24 LYS 39 HB3 -0.18 -0.04 0.02 -0.04 1.79 1.54 2dvhA24 LYS 39 HG2 -0.03 -0.05 0.04 -0.04 1.46 1.38 2dvhA24 LYS 39 HG3 0.07 0.06 0.13 -0.04 1.46 1.68 2dvhA24 LYS 39 HD2 -0.02 0.01 -0.11 -0.04 1.69 1.53 2dvhA24 LYS 39 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.56 2dvhA24 LYS 39 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.91 2dvhA24 LYS 39 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 2dvhA24 LYS 40 H -0.23 0.74 -0.08 -0.55 8.42 8.30 2dvhA24 LYS 40 HA -1.02 0.01 0.46 -0.75 4.32 3.02 2dvhA24 LYS 40 HB2 -0.12 0.09 0.09 -0.04 1.87 1.90 2dvhA24 LYS 40 HB3 -0.20 -0.04 -0.00 -0.04 1.79 1.51 2dvhA24 LYS 40 HG2 -0.76 -0.05 -0.00 -0.04 1.46 0.61 2dvhA24 LYS 40 HG3 -0.30 0.05 0.06 -0.04 1.46 1.24 2dvhA24 LYS 40 HD2 -0.02 -0.02 -0.20 -0.04 1.69 1.41 2dvhA24 LYS 40 HD3 0.09 -0.00 -0.06 -0.04 1.68 1.66 2dvhA24 LYS 40 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.89 2dvhA24 LYS 40 HE3 -0.05 -0.05 -0.02 -0.04 2.99 2.83 2dvhA24 MET 41 H -0.09 0.73 -0.05 -0.55 8.47 8.51 2dvhA24 MET 41 HA 0.24 0.01 0.52 -0.75 4.52 4.54 2dvhA24 MET 41 HB2 0.11 -0.08 0.11 -0.04 2.15 2.24 2dvhA24 MET 41 HB3 0.10 0.02 0.12 -0.04 2.03 2.23 2dvhA24 MET 41 HG2 0.08 -0.11 -0.02 -0.04 2.63 2.54 2dvhA24 MET 41 HG3 -0.03 0.14 0.21 -0.04 2.56 2.84 2dvhA24 MET 41 HE3 0.07 -0.02 -0.01 -0.04 2.10 2.10 2dvhA24 LYS 42 H -0.28 0.80 -0.03 -0.55 8.42 8.36 2dvhA24 LYS 42 HA -0.13 -0.00 0.46 -0.75 4.32 3.89 2dvhA24 LYS 42 HB2 -0.74 0.02 0.09 -0.04 1.87 1.20 2dvhA24 LYS 42 HB3 -0.39 0.13 0.13 -0.04 1.79 1.62 2dvhA24 LYS 42 HG2 -0.16 0.01 -0.12 -0.04 1.46 1.15 2dvhA24 LYS 42 HG3 -0.17 -0.05 0.02 -0.04 1.46 1.22 2dvhA24 LYS 42 HD2 -0.44 -0.04 -0.04 -0.04 1.69 1.13 2dvhA24 LYS 42 HD3 -0.23 0.02 -0.03 -0.04 1.68 1.39 2dvhA24 LYS 42 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2dvhA24 LYS 42 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.92 2dvhA24 GLY 43 H -0.27 0.54 -0.26 -0.55 8.43 7.89 2dvhA24 GLY 43 HA2 -0.12 -0.05 0.37 -0.51 4.01 3.70 2dvhA24 GLY 43 HA3 -0.32 0.15 0.39 -0.51 4.01 3.73 2dvhA24 TYR 44 H -0.04 0.66 -0.04 -0.55 8.29 8.31 2dvhA24 TYR 44 HA 0.10 0.14 0.49 -0.75 4.56 4.54 2dvhA24 TYR 44 HB2 0.07 0.08 0.19 -0.04 3.06 3.36 2dvhA24 TYR 44 HB3 0.07 -0.09 -0.04 -0.04 2.98 2.87 2dvhA24 TYR 44 HD2 0.09 -0.05 0.01 -0.04 7.15 7.16 2dvhA24 TYR 44 HE2 0.04 -0.08 -0.09 -0.04 6.85 6.68 2dvhA24 ALA 45 H 0.12 0.71 -0.04 -0.55 8.40 8.64 2dvhA24 ALA 45 HA 0.07 0.04 0.24 -0.75 4.34 3.93 2dvhA24 ALA 45 HB3 0.03 0.00 0.01 -0.04 1.41 1.41 2dvhA24 ASP 46 H 0.02 0.60 -0.35 -0.55 8.40 8.12 2dvhA24 ASP 46 HA 0.01 0.07 0.52 -0.75 4.63 4.48 2dvhA24 ASP 46 HB2 -0.02 0.03 0.06 -0.04 2.71 2.74 2dvhA24 ASP 46 HB3 -0.00 -0.07 0.13 -0.04 2.70 2.71 2dvhA24 GLY 47 H 0.07 0.56 -0.62 -0.55 8.43 7.89 2dvhA24 GLY 47 HA2 0.08 0.00 0.21 -0.51 4.01 3.79 2dvhA24 GLY 47 HA3 0.04 -0.04 0.26 -0.51 4.01 3.76 2dvhA24 SER 48 H 0.05 0.46 -0.33 -0.55 8.46 8.09 2dvhA24 SER 48 HA 0.03 0.12 0.72 -0.75 4.49 4.60 2dvhA24 SER 48 HB2 0.01 -0.03 0.08 -0.04 3.95 3.97 2dvhA24 SER 48 HB3 0.01 -0.08 -0.01 -0.04 3.93 3.81 2dvhA24 TYR 49 H 0.08 0.49 -0.07 -0.55 8.29 8.24 2dvhA24 TYR 49 HA -0.10 0.10 0.60 -0.75 4.56 4.41 2dvhA24 TYR 49 HB2 -0.20 0.00 0.08 -0.04 3.06 2.91 2dvhA24 TYR 49 HB3 -0.37 -0.11 -0.08 -0.04 2.98 2.37 2dvhA24 TYR 49 HD2 -0.91 0.02 0.01 -0.04 7.15 6.23 2dvhA24 TYR 49 HE2 -0.31 -0.00 -0.04 -0.04 6.85 6.45 2dvhA24 GLY 50 H -0.05 0.40 0.06 -0.55 8.43 8.30 2dvhA24 GLY 50 HA2 0.08 0.02 0.23 -0.51 4.01 3.83 2dvhA24 GLY 50 HA3 0.11 0.06 0.24 -0.51 4.01 3.92 2dvhA24 GLY 51 H 0.04 0.29 0.18 -0.55 8.43 8.39 2dvhA24 GLY 51 HA2 0.00 0.16 0.38 -0.51 4.01 4.04 2dvhA24 GLY 51 HA3 -0.01 0.09 0.33 -0.51 4.01 3.90 2dvhA24 GLU 52 H -0.00 0.24 0.13 -0.55 8.60 8.42 2dvhA24 GLU 52 HA -0.00 0.10 0.35 -0.75 4.29 3.99 2dvhA24 GLU 52 HB2 -0.01 -0.03 0.15 -0.04 2.09 2.16 2dvhA24 GLU 52 HB3 -0.01 0.06 0.06 -0.04 1.99 2.07 2dvhA24 GLU 52 HG2 -0.00 0.06 0.06 -0.04 2.34 2.42 2dvhA24 GLU 52 HG3 -0.00 0.03 0.10 -0.04 2.34 2.42 2dvhA24 ARG 53 H -0.01 0.13 -0.11 -0.55 8.46 7.92 2dvhA24 ARG 53 HA -0.02 0.06 0.30 -0.75 4.34 3.93 2dvhA24 ARG 53 HB2 -0.02 0.07 -0.02 -0.04 1.90 1.89 2dvhA24 ARG 53 HB3 -0.02 -0.00 0.05 -0.04 1.80 1.79 2dvhA24 ARG 53 HG2 -0.01 -0.16 -0.13 -0.04 1.67 1.33 2dvhA24 ARG 53 HG3 -0.02 0.07 -0.26 -0.04 1.67 1.43 2dvhA24 ARG 53 HD2 -0.01 -0.02 -0.04 -0.04 3.22 3.10 2dvhA24 ARG 53 HD3 -0.01 0.01 -0.08 -0.04 3.22 3.09 2dvhA24 LYS 54 H -0.01 0.40 -0.50 -0.55 8.42 7.75 2dvhA24 LYS 54 HA -0.11 0.11 0.59 -0.75 4.32 4.16 2dvhA24 LYS 54 HB2 0.04 0.01 0.10 -0.04 1.87 1.98 2dvhA24 LYS 54 HB3 -0.16 0.02 0.08 -0.04 1.79 1.69 2dvhA24 LYS 54 HG2 0.01 -0.08 -0.07 -0.04 1.46 1.28 2dvhA24 LYS 54 HG3 0.15 -0.01 -0.04 -0.04 1.46 1.51 2dvhA24 LYS 54 HD2 0.07 0.04 -0.08 -0.04 1.69 1.68 2dvhA24 LYS 54 HD3 -0.02 0.02 -0.22 -0.04 1.68 1.42 2dvhA24 LYS 54 HE2 -0.01 -0.07 -0.15 -0.04 2.99 2.73 2dvhA24 LYS 54 HE3 -0.01 0.03 -0.13 -0.04 2.99 2.84 2dvhA24 ALA 55 H -0.02 0.47 -0.02 -0.55 8.40 8.29 2dvhA24 ALA 55 HA 0.00 0.02 0.29 -0.75 4.34 3.90 2dvhA24 ALA 55 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 2dvhA24 MET 56 H -0.04 0.19 -0.23 -0.55 8.47 7.84 2dvhA24 MET 56 HA -0.02 0.06 0.41 -0.75 4.52 4.21 2dvhA24 MET 56 HB2 -0.05 0.01 0.11 -0.04 2.15 2.18 2dvhA24 MET 56 HB3 -0.04 0.02 0.03 -0.04 2.03 2.00 2dvhA24 MET 56 HG2 -0.03 0.02 0.03 -0.04 2.63 2.61 2dvhA24 MET 56 HG3 -0.03 0.01 0.04 -0.04 2.56 2.54 2dvhA24 MET 56 HE3 -0.04 0.01 0.03 -0.04 2.10 2.05 2dvhA24 MET 57 H -0.08 0.36 0.00 -0.55 8.47 8.20 2dvhA24 MET 57 HA -0.06 -0.00 0.45 -0.75 4.52 4.15 2dvhA24 MET 57 HB2 -0.12 -0.03 0.13 -0.04 2.15 2.10 2dvhA24 MET 57 HB3 -0.25 0.16 0.21 -0.04 2.03 2.11 2dvhA24 MET 57 HG2 -0.33 0.03 -0.27 -0.04 2.63 2.02 2dvhA24 MET 57 HG3 -0.09 -0.06 0.01 -0.04 2.56 2.38 2dvhA24 MET 57 HE3 -0.84 0.01 0.00 -0.04 2.10 1.23 2dvhA24 THR 58 H -0.08 0.49 -0.23 -0.55 8.28 7.91 2dvhA24 THR 58 HA 0.08 -0.01 0.21 -0.75 4.39 3.91 2dvhA24 THR 58 HB 0.03 0.09 0.05 -0.04 4.32 4.44 2dvhA24 THR 58 HG23 0.11 0.02 -0.02 -0.04 1.22 1.29 2dvhA24 ASN 59 H -0.00 0.66 -0.14 -0.55 8.53 8.51 2dvhA24 ASN 59 HA 0.02 0.05 0.37 -0.75 4.76 4.44 2dvhA24 ASN 59 HB2 0.00 0.00 0.10 -0.04 2.88 2.95 2dvhA24 ASN 59 HB3 -0.00 0.05 0.08 -0.04 2.79 2.87 2dvhA24 ASN 59 HD21 0.01 0.01 0.09 -0.04 7.03 7.10 2dvhA24 ASN 59 HD22 0.00 -0.03 -0.01 -0.04 7.74 7.66 2dvhA24 ALA 60 H -0.01 0.50 -0.14 -0.55 8.40 8.20 2dvhA24 ALA 60 HA -0.00 -0.01 0.44 -0.75 4.34 4.01 2dvhA24 ALA 60 HB3 -0.01 -0.01 0.14 -0.04 1.41 1.49 2dvhA24 VAL 61 H 0.01 0.73 0.03 -0.55 8.24 8.47 2dvhA24 VAL 61 HA 0.03 -0.06 0.39 -0.75 4.13 3.74 2dvhA24 VAL 61 HB 0.07 -0.04 0.08 -0.04 2.12 2.18 2dvhA24 VAL 61 HG13 0.05 -0.02 0.03 -0.04 0.97 0.98 2dvhA24 VAL 61 HG23 0.10 0.08 -0.09 -0.04 0.95 0.99 2dvhA24 LYS 62 H 0.03 0.49 -0.33 -0.55 8.42 8.05 2dvhA24 LYS 62 HA 0.03 0.02 0.51 -0.75 4.32 4.13 2dvhA24 LYS 62 HB2 0.04 0.12 0.19 -0.04 1.87 2.18 2dvhA24 LYS 62 HB3 0.02 0.09 0.18 -0.04 1.79 2.04 2dvhA24 LYS 62 HG2 0.02 -0.08 -0.02 -0.04 1.46 1.33 2dvhA24 LYS 62 HG3 0.02 0.12 0.18 -0.04 1.46 1.74 2dvhA24 LYS 62 HD2 0.02 -0.06 -0.00 -0.04 1.69 1.61 2dvhA24 LYS 62 HD3 0.02 -0.08 0.00 -0.04 1.68 1.57 2dvhA24 LYS 62 HE2 0.03 0.02 -0.09 -0.04 2.99 2.91 2dvhA24 LYS 62 HE3 0.02 -0.11 -0.05 -0.04 2.99 2.82 2dvhA24 LYS 63 H 0.02 0.49 -0.42 -0.55 8.42 7.96 2dvhA24 LYS 63 HA 0.01 0.03 0.51 -0.75 4.32 4.12 2dvhA24 LYS 63 HB2 0.01 0.04 0.08 -0.04 1.87 1.95 2dvhA24 LYS 63 HB3 0.01 -0.13 0.12 -0.04 1.79 1.74 2dvhA24 LYS 63 HG2 0.01 0.32 0.20 -0.04 1.46 1.94 2dvhA24 LYS 63 HG3 0.00 -0.13 0.05 -0.04 1.46 1.34 2dvhA24 LYS 63 HD2 0.01 0.01 -0.18 -0.04 1.69 1.49 2dvhA24 LYS 63 HD3 0.01 -0.05 -0.02 -0.04 1.68 1.58 2dvhA24 LYS 63 HE2 0.01 -0.01 0.04 -0.04 2.99 2.99 2dvhA24 LYS 63 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 2dvhA24 ALA 64 H 0.02 0.59 -0.25 -0.55 8.40 8.22 2dvhA24 ALA 64 HA 0.02 -0.06 0.60 -0.75 4.34 4.14 2dvhA24 ALA 64 HB3 0.03 -0.01 0.08 -0.04 1.41 1.47 2dvhA24 SER 65 H 0.02 -0.02 0.19 -0.55 8.46 8.11 2dvhA24 SER 65 HA 0.03 0.28 0.57 -0.75 4.49 4.62 2dvhA24 SER 65 HB2 0.02 -0.06 0.18 -0.04 3.95 4.05 2dvhA24 SER 65 HB3 0.02 0.19 0.13 -0.04 3.93 4.23 2dvhA24 ASP 66 H 0.04 0.24 0.17 -0.55 8.40 8.30 2dvhA24 ASP 66 HA 0.10 0.15 0.38 -0.75 4.63 4.50 2dvhA24 ASP 66 HB2 0.06 0.11 0.14 -0.04 2.71 2.98 2dvhA24 ASP 66 HB3 0.05 -0.02 0.13 -0.04 2.70 2.81 2dvhA24 GLU 67 H 0.04 0.12 -0.14 -0.55 8.60 8.06 2dvhA24 GLU 67 HA 0.02 0.11 0.42 -0.75 4.29 4.09 2dvhA24 GLU 67 HB2 0.02 0.06 0.11 -0.04 2.09 2.24 2dvhA24 GLU 67 HB3 0.02 -0.04 0.08 -0.04 1.99 2.01 2dvhA24 GLU 67 HG2 0.01 0.05 0.00 -0.04 2.34 2.36 2dvhA24 GLU 67 HG3 0.02 -0.04 -0.16 -0.04 2.34 2.12 2dvhA24 GLU 68 H 0.04 0.08 -0.25 -0.55 8.60 7.92 2dvhA24 GLU 68 HA 0.03 -0.06 0.42 -0.75 4.29 3.93 2dvhA24 GLU 68 HB2 0.04 0.16 0.15 -0.04 2.09 2.39 2dvhA24 GLU 68 HB3 0.03 0.04 0.05 -0.04 1.99 2.07 2dvhA24 GLU 68 HG2 0.02 -0.04 0.09 -0.04 2.34 2.37 2dvhA24 GLU 68 HG3 0.02 0.08 0.12 -0.04 2.34 2.52 2dvhA24 LEU 69 H 0.08 0.64 -0.22 -0.55 8.37 8.32 2dvhA24 LEU 69 HA 0.10 0.03 0.38 -0.75 4.35 4.10 2dvhA24 LEU 69 HB2 0.20 0.07 0.17 -0.04 1.64 2.04 2dvhA24 LEU 69 HB3 0.13 -0.02 -0.03 -0.04 1.64 1.67 2dvhA24 LEU 69 HG 0.06 -0.02 -0.31 -0.04 1.64 1.33 2dvhA24 LEU 69 HD13 -0.03 0.01 -0.13 -0.04 0.93 0.74 2dvhA24 LEU 69 HD23 0.05 0.02 -0.15 -0.04 0.89 0.77 2dvhA24 LYS 70 H 0.15 0.69 -0.03 -0.55 8.42 8.68 2dvhA24 LYS 70 HA 0.04 0.00 0.42 -0.75 4.32 4.02 2dvhA24 LYS 70 HB2 -0.01 0.10 0.18 -0.04 1.87 2.11 2dvhA24 LYS 70 HB3 -0.11 -0.03 0.03 -0.04 1.79 1.63 2dvhA24 LYS 70 HG2 -0.59 -0.03 0.04 -0.04 1.46 0.84 2dvhA24 LYS 70 HG3 0.05 0.13 0.09 -0.04 1.46 1.70 2dvhA24 LYS 70 HD2 -0.16 -0.01 -0.00 -0.04 1.69 1.48 2dvhA24 LYS 70 HD3 -0.12 -0.01 -0.02 -0.04 1.68 1.49 2dvhA24 LYS 70 HE2 0.01 -0.03 -0.27 -0.04 2.99 2.66 2dvhA24 LYS 70 HE3 -0.03 0.01 0.00 -0.04 2.99 2.93 2dvhA24 ALA 71 H 0.05 0.60 -0.19 -0.55 8.40 8.31 2dvhA24 ALA 71 HA 0.04 0.02 0.40 -0.75 4.34 4.05 2dvhA24 ALA 71 HB3 0.04 0.02 -0.10 -0.04 1.41 1.33 2dvhA24 LEU 72 H 0.08 0.61 -0.14 -0.55 8.37 8.39 2dvhA24 LEU 72 HA 0.09 -0.05 0.47 -0.75 4.35 4.10 2dvhA24 LEU 72 HB2 0.08 0.15 0.23 -0.04 1.64 2.06 2dvhA24 LEU 72 HB3 0.10 0.05 0.10 -0.04 1.64 1.84 2dvhA24 LEU 72 HG 0.10 0.02 0.00 -0.04 1.64 1.73 2dvhA24 LEU 72 HD13 0.16 -0.00 0.08 -0.04 0.93 1.13 2dvhA24 LEU 72 HD23 0.06 -0.02 0.03 -0.04 0.89 0.91 2dvhA24 ALA 73 H 0.12 0.63 -0.06 -0.55 8.40 8.55 2dvhA24 ALA 73 HA 0.07 -0.03 0.30 -0.75 4.34 3.92 2dvhA24 ALA 73 HB3 0.16 0.06 0.10 -0.04 1.41 1.69 2dvhA24 ASP 74 H 0.05 0.71 -0.07 -0.55 8.40 8.54 2dvhA24 ASP 74 HA -0.01 -0.04 0.38 -0.75 4.63 4.20 2dvhA24 ASP 74 HB2 -0.01 -0.01 0.09 -0.04 2.71 2.74 2dvhA24 ASP 74 HB3 0.04 0.04 0.16 -0.04 2.70 2.89 2dvhA24 TYR 75 H 0.13 0.65 -0.11 -0.55 8.29 8.41 2dvhA24 TYR 75 HA -0.06 -0.00 0.32 -0.75 4.56 4.06 2dvhA24 TYR 75 HB2 -0.02 0.02 0.13 -0.04 3.06 3.15 2dvhA24 TYR 75 HB3 -0.06 0.06 0.17 -0.04 2.98 3.11 2dvhA24 TYR 75 HD2 -0.24 0.02 -0.11 -0.04 7.15 6.78 2dvhA24 TYR 75 HE2 -0.16 0.01 -0.07 -0.04 6.85 6.59 2dvhA24 MET 76 H 0.06 0.73 -0.01 -0.55 8.47 8.70 2dvhA24 MET 76 HA -0.25 0.00 0.38 -0.75 4.52 3.90 2dvhA24 MET 76 HB2 -0.00 0.11 0.13 -0.04 2.15 2.35 2dvhA24 MET 76 HB3 -0.06 -0.05 0.02 -0.04 2.03 1.89 2dvhA24 MET 76 HG2 -0.38 -0.02 0.01 -0.04 2.63 2.20 2dvhA24 MET 76 HG3 -0.03 0.04 0.07 -0.04 2.56 2.60 2dvhA24 MET 76 HE3 0.08 -0.03 -0.20 -0.04 2.10 1.90 2dvhA24 SER 77 H -0.04 0.61 -0.31 -0.55 8.46 8.17 2dvhA24 SER 77 HA -0.05 -0.09 0.34 -0.75 4.49 3.94 2dvhA24 SER 77 HB2 -0.02 0.00 0.10 -0.04 3.95 3.99 2dvhA24 SER 77 HB3 -0.04 0.20 0.10 -0.04 3.93 4.14 2dvhA24 LYS 78 H -0.19 0.51 -0.53 -0.55 8.42 7.66 2dvhA24 LYS 78 HA -0.10 0.08 0.80 -0.75 4.32 4.35 2dvhA24 LYS 78 HB2 -0.31 0.06 0.04 -0.04 1.87 1.62 2dvhA24 LYS 78 HB3 -0.15 -0.10 0.14 -0.04 1.79 1.64 2dvhA24 LYS 78 HG2 -0.16 0.29 0.03 -0.04 1.46 1.58 2dvhA24 LYS 78 HG3 -0.15 -0.11 -0.01 -0.04 1.46 1.14 2dvhA24 LYS 78 HD2 -0.08 -0.06 -0.01 -0.04 1.69 1.51 2dvhA24 LYS 78 HD3 -0.08 0.10 -0.22 -0.04 1.68 1.43 2dvhA24 LYS 78 HE2 -0.05 -0.06 -0.04 -0.04 2.99 2.80 2dvhA24 LYS 78 HE3 -0.05 0.11 -0.06 -0.04 2.99 2.94 2dvhA24 LEU 79 H -0.16 0.48 -0.04 -0.55 8.37 8.11 2dvhA24 LEU 79 HA -0.12 0.08 0.43 -0.75 4.35 3.99 2dvhA24 LEU 79 HB2 -0.13 0.07 0.26 -0.04 1.64 1.80 2dvhA24 LEU 79 HB3 -0.08 0.01 0.21 -0.04 1.64 1.74 2dvhA24 LEU 79 HG -0.37 0.10 0.00 -0.04 1.64 1.33 2dvhA24 LEU 79 HD13 -0.41 -0.04 -0.03 -0.04 0.93 0.41 2dvhA24 LEU 79 HD23 -0.18 -0.03 -0.09 -0.04 0.89 0.55