============================================================================= 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 6.896 -1.888 -3.906 -99.200 -91.000 HIS 14 0.900 4.212 3.702 -0.843 -99.200 -91.000 TYR 38 0.840 -5.227 -8.470 5.487 -99.200 -91.000 TYR 44 0.840 -3.965 4.349 2.578 -99.200 -91.000 TYR 49 0.840 -5.098 4.469 7.413 -99.200 -91.000 TYR 75 0.840 7.501 -7.491 -1.823 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dvhA28 ALA 1 HA -0.01 0.01 0.13 -0.75 4.34 3.72 2dvhA28 ALA 1 HB3 -0.02 -0.01 0.05 -0.04 1.41 1.40 2dvhA28 ASP 2 H -0.04 0.16 0.11 -0.55 8.40 8.08 2dvhA28 ASP 2 HA -0.03 0.17 0.85 -0.75 4.63 4.87 2dvhA28 ASP 2 HB2 -0.04 0.10 -0.01 -0.04 2.71 2.72 2dvhA28 ASP 2 HB3 -0.07 -0.01 0.10 -0.04 2.70 2.67 2dvhA28 GLY 3 H -0.02 0.23 0.07 -0.55 8.43 8.16 2dvhA28 GLY 3 HA2 -0.01 0.06 0.27 -0.51 4.01 3.82 2dvhA28 GLY 3 HA3 0.02 0.14 -0.02 -0.51 4.01 3.63 2dvhA28 ALA 4 H -0.29 0.08 -0.47 -0.55 8.40 7.18 2dvhA28 ALA 4 HA -1.28 0.07 0.36 -0.75 4.34 2.73 2dvhA28 ALA 4 HB3 -0.66 0.03 0.02 -0.04 1.41 0.75 2dvhA28 ALA 5 H -0.14 0.49 -0.17 -0.55 8.40 8.03 2dvhA28 ALA 5 HA -0.05 0.09 0.53 -0.75 4.34 4.16 2dvhA28 ALA 5 HB3 -0.04 0.01 0.08 -0.04 1.41 1.42 2dvhA28 LEU 6 H -0.03 0.11 -0.13 -0.55 8.37 7.76 2dvhA28 LEU 6 HA -0.01 0.05 0.27 -0.75 4.35 3.90 2dvhA28 LEU 6 HB2 0.01 0.06 0.12 -0.04 1.64 1.80 2dvhA28 LEU 6 HB3 0.01 0.05 -0.03 -0.04 1.64 1.62 2dvhA28 LEU 6 HG -0.00 0.07 -0.02 -0.04 1.64 1.64 2dvhA28 LEU 6 HD13 -0.01 -0.01 -0.17 -0.04 0.93 0.69 2dvhA28 LEU 6 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.77 2dvhA28 TYR 7 H 0.08 0.58 -0.30 -0.55 8.29 8.10 2dvhA28 TYR 7 HA 0.03 -0.02 0.30 -0.75 4.56 4.11 2dvhA28 TYR 7 HB2 0.06 0.02 0.05 -0.04 3.06 3.14 2dvhA28 TYR 7 HB3 0.01 0.21 0.01 -0.04 2.98 3.17 2dvhA28 TYR 7 HD2 0.10 0.04 -0.14 -0.04 7.15 7.11 2dvhA28 TYR 7 HE2 0.02 -0.03 0.01 -0.04 6.85 6.81 2dvhA28 LYS 8 H 0.07 0.53 -0.37 -0.55 8.42 8.09 2dvhA28 LYS 8 HA 0.04 -0.04 0.38 -0.75 4.32 3.95 2dvhA28 LYS 8 HB2 0.02 -0.06 0.08 -0.04 1.87 1.87 2dvhA28 LYS 8 HB3 0.05 0.04 0.15 -0.04 1.79 1.98 2dvhA28 LYS 8 HG2 0.00 0.01 0.03 -0.04 1.46 1.47 2dvhA28 LYS 8 HG3 -0.01 0.01 0.05 -0.04 1.46 1.47 2dvhA28 LYS 8 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.56 2dvhA28 LYS 8 HD3 -0.01 0.02 -0.29 -0.04 1.68 1.35 2dvhA28 LYS 8 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.88 2dvhA28 LYS 8 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.88 2dvhA28 SER 9 H -0.07 0.66 -0.21 -0.55 8.46 8.30 2dvhA28 SER 9 HA -0.04 0.03 0.38 -0.75 4.49 4.10 2dvhA28 SER 9 HB2 -0.06 0.01 -0.04 -0.04 3.95 3.83 2dvhA28 SER 9 HB3 -0.04 -0.03 0.10 -0.04 3.93 3.93 2dvhA28 CYS 10 H -0.26 0.55 -0.25 -0.55 8.50 7.99 2dvhA28 CYS 10 HA -0.07 0.08 0.63 -0.75 4.58 4.47 2dvhA28 CYS 10 HB2 -0.70 0.08 0.04 -0.04 2.97 2.35 2dvhA28 CYS 10 HB3 -0.21 -0.10 0.09 -0.04 2.97 2.71 2dvhA28 ILE 11 H -0.21 0.32 -0.19 -0.55 8.25 7.62 2dvhA28 ILE 11 HA -0.01 0.01 0.29 -0.75 4.18 3.73 2dvhA28 ILE 11 HB -0.02 0.27 0.07 -0.04 1.89 2.16 2dvhA28 ILE 11 HG12 0.16 0.03 -0.16 -0.04 1.49 1.48 2dvhA28 ILE 11 HG13 -0.12 0.12 0.02 -0.04 1.21 1.19 2dvhA28 ILE 11 HG23 0.04 -0.04 -0.12 -0.04 0.93 0.76 2dvhA28 ILE 11 HD13 0.12 -0.00 0.01 -0.04 0.88 0.97 2dvhA28 GLY 12 H 0.03 0.02 0.03 -0.55 8.43 7.96 2dvhA28 GLY 12 HA2 0.00 0.02 0.36 -0.51 4.01 3.88 2dvhA28 GLY 12 HA3 -0.01 0.21 0.56 -0.51 4.01 4.26 2dvhA28 CYS 13 H -0.02 0.57 -0.51 -0.55 8.50 7.99 2dvhA28 CYS 13 HA -0.09 0.12 0.60 -0.75 4.58 4.46 2dvhA28 CYS 13 HB2 -0.04 0.16 0.16 -0.04 2.97 3.21 2dvhA28 CYS 13 HB3 -0.24 -0.07 0.05 -0.04 2.97 2.67 2dvhA28 HIS 14 H 0.07 0.67 0.09 -0.55 8.41 8.69 2dvhA28 HIS 14 HA 0.03 0.25 0.64 -0.75 4.63 4.80 2dvhA28 HIS 14 HB2 -0.06 0.14 -0.06 -0.04 3.26 3.24 2dvhA28 HIS 14 HB3 0.14 -0.18 0.15 -0.04 3.20 3.26 2dvhA28 HIS 14 HD2 -0.08 0.13 0.06 -0.04 6.97 7.04 2dvhA28 HIS 14 HE1 0.05 0.05 -0.02 -0.04 7.75 7.79 2dvhA28 GLY 15 H 0.05 0.03 -0.43 -0.55 8.43 7.53 2dvhA28 GLY 15 HA2 0.06 0.00 0.29 -0.51 4.01 3.85 2dvhA28 GLY 15 HA3 0.09 0.17 0.38 -0.51 4.01 4.14 2dvhA28 ALA 16 H 0.09 0.19 0.03 -0.55 8.40 8.17 2dvhA28 ALA 16 HA 0.23 0.09 0.49 -0.75 4.34 4.40 2dvhA28 ALA 16 HB3 0.08 0.02 0.15 -0.04 1.41 1.62 2dvhA28 ASP 17 H 0.36 0.52 -0.04 -0.55 8.40 8.70 2dvhA28 ASP 17 HA -0.07 -0.06 0.33 -0.75 4.63 4.07 2dvhA28 ASP 17 HB2 -0.14 -0.03 -0.05 -0.04 2.71 2.44 2dvhA28 ASP 17 HB3 -0.02 0.21 0.18 -0.04 2.70 3.03 2dvhA28 GLY 18 H 0.12 0.05 0.08 -0.55 8.43 8.12 2dvhA28 GLY 18 HA2 0.03 0.07 0.30 -0.51 4.01 3.90 2dvhA28 GLY 18 HA3 0.05 0.09 0.36 -0.51 4.01 4.01 2dvhA28 SER 19 H 0.19 0.43 0.25 -0.55 8.46 8.78 2dvhA28 SER 19 HA 0.29 0.01 0.51 -0.75 4.49 4.54 2dvhA28 SER 19 HB2 0.23 -0.09 0.11 -0.04 3.95 4.16 2dvhA28 SER 19 HB3 0.14 0.23 0.29 -0.04 3.93 4.55 2dvhA28 LYS 20 H 0.07 0.14 -0.15 -0.55 8.42 7.92 2dvhA28 LYS 20 HA 0.02 0.06 0.30 -0.75 4.32 3.95 2dvhA28 LYS 20 HB2 0.00 0.02 -0.00 -0.04 1.87 1.85 2dvhA28 LYS 20 HB3 0.02 -0.04 -0.06 -0.04 1.79 1.68 2dvhA28 LYS 20 HG2 0.04 -0.14 -0.54 -0.04 1.46 0.78 2dvhA28 LYS 20 HG3 -0.02 0.25 -0.38 -0.04 1.46 1.27 2dvhA28 LYS 20 HD2 0.01 -0.07 -0.10 -0.04 1.69 1.48 2dvhA28 LYS 20 HD3 0.00 -0.07 -0.21 -0.04 1.68 1.37 2dvhA28 LYS 20 HE2 -0.02 0.05 -0.12 -0.04 2.99 2.86 2dvhA28 LYS 20 HE3 -0.01 -0.10 -0.02 -0.04 2.99 2.81 2dvhA28 ALA 21 H -0.00 0.03 0.11 -0.55 8.40 7.99 2dvhA28 ALA 21 HA -0.02 0.01 0.50 -0.75 4.34 4.07 2dvhA28 ALA 21 HB3 -0.01 -0.01 0.11 -0.04 1.41 1.46 2dvhA28 ALA 22 H -0.09 0.04 0.23 -0.55 8.40 8.04 2dvhA28 ALA 22 HA -0.11 0.19 0.65 -0.75 4.34 4.32 2dvhA28 ALA 22 HB3 -0.24 0.02 0.12 -0.04 1.41 1.27 2dvhA28 MET 23 H -0.09 0.11 0.08 -0.55 8.47 8.03 2dvhA28 MET 23 HA -0.04 0.13 0.57 -0.75 4.52 4.43 2dvhA28 MET 23 HB2 -0.05 -0.03 0.19 -0.04 2.15 2.23 2dvhA28 MET 23 HB3 -0.03 -0.02 0.16 -0.04 2.03 2.10 2dvhA28 MET 23 HG2 -0.04 0.05 0.03 -0.04 2.63 2.63 2dvhA28 MET 23 HG3 -0.06 -0.02 0.07 -0.04 2.56 2.51 2dvhA28 MET 23 HE3 -0.02 -0.01 0.06 -0.04 2.10 2.09 2dvhA28 GLY 24 H -0.03 0.75 -0.08 -0.55 8.43 8.53 2dvhA28 GLY 24 HA2 -0.01 0.03 0.25 -0.51 4.01 3.77 2dvhA28 GLY 24 HA3 -0.01 0.14 0.66 -0.51 4.01 4.29 2dvhA28 SER 25 H 0.00 0.14 0.03 -0.55 8.46 8.09 2dvhA28 SER 25 HA 0.00 0.11 0.42 -0.75 4.49 4.27 2dvhA28 SER 25 HB2 0.01 -0.01 0.16 -0.04 3.95 4.07 2dvhA28 SER 25 HB3 0.01 0.06 0.11 -0.04 3.93 4.07 2dvhA28 ALA 26 H -0.00 0.55 -0.05 -0.55 8.40 8.36 2dvhA28 ALA 26 HA 0.04 -0.05 0.21 -0.75 4.34 3.79 2dvhA28 ALA 26 HB3 0.00 0.01 -0.02 -0.04 1.41 1.36 2dvhA28 LYS 27 H 0.08 0.01 0.11 -0.55 8.42 8.07 2dvhA28 LYS 27 HA 0.05 0.09 0.44 -0.75 4.32 4.16 2dvhA28 LYS 27 HB2 0.12 -0.09 0.07 -0.04 1.87 1.93 2dvhA28 LYS 27 HB3 0.08 0.08 -0.10 -0.04 1.79 1.81 2dvhA28 LYS 27 HG2 0.05 0.04 0.04 -0.04 1.46 1.55 2dvhA28 LYS 27 HG3 0.07 0.00 0.07 -0.04 1.46 1.56 2dvhA28 LYS 27 HD2 0.12 -0.03 -0.00 -0.04 1.69 1.73 2dvhA28 LYS 27 HD3 0.08 -0.01 -0.02 -0.04 1.68 1.69 2dvhA28 LYS 27 HE2 0.05 0.01 -0.00 -0.04 2.99 3.01 2dvhA28 LYS 27 HE3 0.07 0.01 -0.00 -0.04 2.99 3.02 2dvhA28 PRO 28 HA 0.10 0.18 0.48 -0.51 4.44 4.69 2dvhA28 PRO 28 HB2 0.04 0.10 0.04 -0.04 2.28 2.42 2dvhA28 PRO 28 HB3 0.05 0.10 0.15 -0.04 2.02 2.27 2dvhA28 PRO 28 HG2 0.03 0.02 0.09 -0.04 2.03 2.13 2dvhA28 PRO 28 HG3 0.03 0.01 0.08 -0.04 2.03 2.11 2dvhA28 PRO 28 HD2 0.04 -0.01 0.19 -0.04 3.68 3.87 2dvhA28 PRO 28 HD3 0.04 0.18 0.21 -0.04 3.65 4.04 2dvhA28 VAL 29 H 0.18 0.18 0.22 -0.55 8.24 8.27 2dvhA28 VAL 29 HA 0.08 0.05 0.46 -0.75 4.13 3.96 2dvhA28 VAL 29 HB 0.10 -0.05 0.14 -0.04 2.12 2.27 2dvhA28 VAL 29 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.76 2dvhA28 VAL 29 HG23 0.07 0.03 -0.01 -0.04 0.95 0.99 2dvhA28 LYS 30 H 0.07 0.04 -0.14 -0.55 8.42 7.84 2dvhA28 LYS 30 HA -0.06 0.01 0.37 -0.75 4.32 3.88 2dvhA28 LYS 30 HB2 -0.00 -0.22 -0.07 -0.04 1.87 1.53 2dvhA28 LYS 30 HB3 0.02 0.15 0.00 -0.04 1.79 1.92 2dvhA28 LYS 30 HG2 -0.03 0.07 -0.24 -0.04 1.46 1.22 2dvhA28 LYS 30 HG3 -0.08 -0.00 -0.08 -0.04 1.46 1.26 2dvhA28 LYS 30 HD2 -0.04 -0.09 -0.14 -0.04 1.69 1.37 2dvhA28 LYS 30 HD3 -0.00 0.09 -0.00 -0.04 1.68 1.73 2dvhA28 LYS 30 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 2dvhA28 LYS 30 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.90 2dvhA28 GLY 31 H -0.07 0.59 0.41 -0.55 8.43 8.81 2dvhA28 GLY 31 HA2 -0.05 0.05 0.36 -0.51 4.01 3.86 2dvhA28 GLY 31 HA3 -0.03 -0.01 0.31 -0.51 4.01 3.77 2dvhA28 GLN 32 H 0.00 0.48 -0.33 -0.55 8.47 8.08 2dvhA28 GLN 32 HA 0.01 0.11 0.72 -0.75 4.36 4.44 2dvhA28 GLN 32 HB2 0.02 -0.23 0.15 -0.04 2.15 2.05 2dvhA28 GLN 32 HB3 0.03 0.20 0.04 -0.04 2.02 2.25 2dvhA28 GLN 32 HG2 0.04 0.24 0.08 -0.04 2.40 2.72 2dvhA28 GLN 32 HG3 0.03 -0.12 -0.17 -0.04 2.39 2.09 2dvhA28 GLN 32 HE21 0.08 0.52 -0.61 -0.04 6.97 6.92 2dvhA28 GLN 32 HE22 0.11 -0.10 -0.27 -0.04 7.69 7.38 2dvhA28 GLY 33 H 0.01 0.08 0.12 -0.55 8.43 8.10 2dvhA28 GLY 33 HA2 -0.00 0.19 0.31 -0.51 4.01 4.00 2dvhA28 GLY 33 HA3 0.00 -0.07 0.34 -0.51 4.01 3.77 2dvhA28 ALA 34 H -0.00 0.34 0.20 -0.55 8.40 8.38 2dvhA28 ALA 34 HA 0.01 0.16 0.21 -0.75 4.34 3.98 2dvhA28 ALA 34 HB3 -0.01 0.03 0.05 -0.04 1.41 1.43 2dvhA28 GLU 35 H 0.02 0.13 -0.22 -0.55 8.60 7.98 2dvhA28 GLU 35 HA 0.09 0.07 0.40 -0.75 4.29 4.10 2dvhA28 GLU 35 HB2 0.01 -0.03 0.07 -0.04 2.09 2.10 2dvhA28 GLU 35 HB3 0.02 0.06 0.00 -0.04 1.99 2.03 2dvhA28 GLU 35 HG2 0.03 0.03 0.02 -0.04 2.34 2.39 2dvhA28 GLU 35 HG3 0.01 -0.04 0.04 -0.04 2.34 2.31 2dvhA28 GLU 36 H 0.01 0.11 -0.21 -0.55 8.60 7.96 2dvhA28 GLU 36 HA -0.05 0.04 0.37 -0.75 4.29 3.89 2dvhA28 GLU 36 HB2 0.00 0.14 0.15 -0.04 2.09 2.34 2dvhA28 GLU 36 HB3 -0.03 0.03 0.02 -0.04 1.99 1.98 2dvhA28 GLU 36 HG2 -0.02 0.03 0.05 -0.04 2.34 2.36 2dvhA28 GLU 36 HG3 -0.00 -0.09 0.10 -0.04 2.34 2.30 2dvhA28 LEU 37 H 0.02 0.73 -0.13 -0.55 8.37 8.44 2dvhA28 LEU 37 HA 0.04 0.01 0.27 -0.75 4.35 3.92 2dvhA28 LEU 37 HB2 0.05 0.06 0.02 -0.04 1.64 1.73 2dvhA28 LEU 37 HB3 0.07 -0.06 -0.06 -0.04 1.64 1.54 2dvhA28 LEU 37 HG 0.03 -0.00 -0.22 -0.04 1.64 1.40 2dvhA28 LEU 37 HD13 0.01 0.03 -0.33 -0.04 0.93 0.60 2dvhA28 LEU 37 HD23 0.06 -0.00 -0.08 -0.04 0.89 0.83 2dvhA28 TYR 38 H 0.14 0.71 -0.14 -0.55 8.29 8.46 2dvhA28 TYR 38 HA 0.01 0.02 0.39 -0.75 4.56 4.22 2dvhA28 TYR 38 HB2 -0.00 0.11 0.16 -0.04 3.06 3.28 2dvhA28 TYR 38 HB3 -0.02 0.04 0.19 -0.04 2.98 3.15 2dvhA28 TYR 38 HD2 0.00 0.01 -0.10 -0.04 7.15 7.02 2dvhA28 TYR 38 HE2 0.00 -0.02 -0.04 -0.04 6.85 6.75 2dvhA28 LYS 39 H 0.03 0.58 -0.01 -0.55 8.42 8.47 2dvhA28 LYS 39 HA -0.25 0.00 0.42 -0.75 4.32 3.73 2dvhA28 LYS 39 HB2 -0.13 0.11 0.18 -0.04 1.87 1.99 2dvhA28 LYS 39 HB3 -0.17 -0.04 0.02 -0.04 1.79 1.56 2dvhA28 LYS 39 HG2 -0.03 0.11 0.11 -0.04 1.46 1.61 2dvhA28 LYS 39 HG3 -0.07 -0.03 0.01 -0.04 1.46 1.33 2dvhA28 LYS 39 HD2 -0.26 -0.04 -0.01 -0.04 1.69 1.34 2dvhA28 LYS 39 HD3 -0.08 -0.01 0.00 -0.04 1.68 1.55 2dvhA28 LYS 39 HE2 -0.11 0.00 -0.00 -0.04 2.99 2.84 2dvhA28 LYS 39 HE3 -0.10 0.01 0.00 -0.04 2.99 2.86 2dvhA28 LYS 40 H -0.17 0.78 -0.03 -0.55 8.42 8.44 2dvhA28 LYS 40 HA -0.62 -0.00 0.46 -0.75 4.32 3.40 2dvhA28 LYS 40 HB2 -0.14 0.08 0.06 -0.04 1.87 1.82 2dvhA28 LYS 40 HB3 -0.39 -0.03 -0.01 -0.04 1.79 1.33 2dvhA28 LYS 40 HG2 -1.34 -0.04 0.01 -0.04 1.46 0.05 2dvhA28 LYS 40 HG3 -0.39 0.07 0.08 -0.04 1.46 1.17 2dvhA28 LYS 40 HD2 -0.11 -0.02 -0.16 -0.04 1.69 1.36 2dvhA28 LYS 40 HD3 -0.19 -0.00 -0.05 -0.04 1.68 1.39 2dvhA28 LYS 40 HE2 -0.24 -0.00 -0.02 -0.04 2.99 2.68 2dvhA28 LYS 40 HE3 -0.15 -0.04 -0.01 -0.04 2.99 2.75 2dvhA28 MET 41 H 0.03 0.72 -0.10 -0.55 8.47 8.57 2dvhA28 MET 41 HA 0.31 0.01 0.48 -0.75 4.52 4.56 2dvhA28 MET 41 HB2 0.15 -0.07 0.08 -0.04 2.15 2.26 2dvhA28 MET 41 HB3 0.14 0.04 0.12 -0.04 2.03 2.29 2dvhA28 MET 41 HG2 0.15 -0.08 -0.02 -0.04 2.63 2.64 2dvhA28 MET 41 HG3 0.16 0.14 0.18 -0.04 2.56 3.00 2dvhA28 MET 41 HE3 0.09 0.00 0.00 -0.04 2.10 2.16 2dvhA28 LYS 42 H -0.03 0.69 -0.13 -0.55 8.42 8.40 2dvhA28 LYS 42 HA 0.00 0.03 0.47 -0.75 4.32 4.07 2dvhA28 LYS 42 HB2 -0.21 0.15 0.20 -0.04 1.87 1.97 2dvhA28 LYS 42 HB3 -0.13 -0.04 -0.00 -0.04 1.79 1.58 2dvhA28 LYS 42 HG2 -0.11 -0.02 0.03 -0.04 1.46 1.31 2dvhA28 LYS 42 HG3 -0.19 0.04 0.04 -0.04 1.46 1.30 2dvhA28 LYS 42 HD2 -0.84 -0.08 -0.04 -0.04 1.69 0.70 2dvhA28 LYS 42 HD3 -1.00 -0.01 -0.14 -0.04 1.68 0.48 2dvhA28 LYS 42 HE2 -0.24 0.03 -0.02 -0.04 2.99 2.71 2dvhA28 LYS 42 HE3 -0.17 0.01 -0.01 -0.04 2.99 2.78 2dvhA28 GLY 43 H -0.09 0.68 -0.07 -0.55 8.43 8.40 2dvhA28 GLY 43 HA2 -0.00 -0.01 0.36 -0.51 4.01 3.85 2dvhA28 GLY 43 HA3 -0.03 0.08 0.36 -0.51 4.01 3.91 2dvhA28 TYR 44 H 0.11 0.72 -0.19 -0.55 8.29 8.38 2dvhA28 TYR 44 HA 0.09 -0.00 0.39 -0.75 4.56 4.28 2dvhA28 TYR 44 HB2 0.09 0.12 0.19 -0.04 3.06 3.42 2dvhA28 TYR 44 HB3 0.07 -0.06 -0.10 -0.04 2.98 2.85 2dvhA28 TYR 44 HD2 0.09 -0.08 -0.09 -0.04 7.15 7.03 2dvhA28 TYR 44 HE2 0.06 -0.09 0.02 -0.04 6.85 6.81 2dvhA28 ALA 45 H 0.16 0.65 -0.04 -0.55 8.40 8.63 2dvhA28 ALA 45 HA 0.08 0.07 0.44 -0.75 4.34 4.17 2dvhA28 ALA 45 HB3 0.06 0.02 0.09 -0.04 1.41 1.53 2dvhA28 ASP 46 H 0.05 0.65 -0.19 -0.55 8.40 8.37 2dvhA28 ASP 46 HA 0.03 0.04 0.39 -0.75 4.63 4.33 2dvhA28 ASP 46 HB2 0.02 -0.04 0.06 -0.04 2.71 2.71 2dvhA28 ASP 46 HB3 0.01 -0.05 0.06 -0.04 2.70 2.67 2dvhA28 GLY 47 H 0.09 0.43 -0.65 -0.55 8.43 7.76 2dvhA28 GLY 47 HA2 0.08 -0.02 0.17 -0.51 4.01 3.74 2dvhA28 GLY 47 HA3 0.04 0.01 0.37 -0.51 4.01 3.92 2dvhA28 SER 48 H 0.06 0.50 -0.12 -0.55 8.46 8.35 2dvhA28 SER 48 HA 0.02 0.16 0.75 -0.75 4.49 4.66 2dvhA28 SER 48 HB2 0.02 -0.04 -0.01 -0.04 3.95 3.88 2dvhA28 SER 48 HB3 0.02 0.07 -0.07 -0.04 3.93 3.91 2dvhA28 TYR 49 H 0.08 0.24 -0.08 -0.55 8.29 7.98 2dvhA28 TYR 49 HA -0.11 0.10 0.44 -0.75 4.56 4.23 2dvhA28 TYR 49 HB2 -0.18 -0.02 0.08 -0.04 3.06 2.90 2dvhA28 TYR 49 HB3 -0.38 -0.02 -0.05 -0.04 2.98 2.49 2dvhA28 TYR 49 HD2 -0.81 0.04 0.03 -0.04 7.15 6.37 2dvhA28 TYR 49 HE2 -0.20 -0.00 -0.03 -0.04 6.85 6.57 2dvhA28 GLY 50 H -0.10 0.77 -0.07 -0.55 8.43 8.49 2dvhA28 GLY 50 HA2 -0.13 -0.01 0.24 -0.51 4.01 3.60 2dvhA28 GLY 50 HA3 0.08 0.04 0.37 -0.51 4.01 3.98 2dvhA28 GLY 51 H 0.02 0.22 0.17 -0.55 8.43 8.29 2dvhA28 GLY 51 HA2 0.00 0.16 0.36 -0.51 4.01 4.02 2dvhA28 GLY 51 HA3 -0.01 0.10 0.34 -0.51 4.01 3.94 2dvhA28 GLU 52 H -0.00 0.23 0.12 -0.55 8.60 8.40 2dvhA28 GLU 52 HA -0.00 0.11 0.39 -0.75 4.29 4.03 2dvhA28 GLU 52 HB2 -0.01 -0.07 0.09 -0.04 2.09 2.07 2dvhA28 GLU 52 HB3 -0.01 0.08 0.12 -0.04 1.99 2.14 2dvhA28 GLU 52 HG2 -0.01 0.06 0.04 -0.04 2.34 2.40 2dvhA28 GLU 52 HG3 -0.00 0.05 0.11 -0.04 2.34 2.45 2dvhA28 ARG 53 H -0.01 0.16 0.24 -0.55 8.46 8.30 2dvhA28 ARG 53 HA -0.02 0.04 0.40 -0.75 4.34 4.01 2dvhA28 ARG 53 HB2 -0.03 0.02 0.14 -0.04 1.90 1.99 2dvhA28 ARG 53 HB3 -0.02 0.00 0.20 -0.04 1.80 1.94 2dvhA28 ARG 53 HG2 -0.01 0.03 0.20 -0.04 1.67 1.84 2dvhA28 ARG 53 HG3 -0.02 0.03 0.00 -0.04 1.67 1.64 2dvhA28 ARG 53 HD2 -0.01 0.01 0.04 -0.04 3.22 3.22 2dvhA28 ARG 53 HD3 -0.01 0.10 0.07 -0.04 3.22 3.33 2dvhA28 LYS 54 H -0.01 0.60 -0.20 -0.55 8.42 8.26 2dvhA28 LYS 54 HA -0.09 0.04 0.42 -0.75 4.32 3.94 2dvhA28 LYS 54 HB2 0.06 -0.03 -0.02 -0.04 1.87 1.84 2dvhA28 LYS 54 HB3 0.07 0.05 0.07 -0.04 1.79 1.94 2dvhA28 LYS 54 HG2 0.02 0.14 0.18 -0.04 1.46 1.76 2dvhA28 LYS 54 HG3 0.14 -0.01 0.17 -0.04 1.46 1.71 2dvhA28 LYS 54 HD2 -0.05 0.02 0.05 -0.04 1.69 1.67 2dvhA28 LYS 54 HD3 -0.03 -0.04 -0.03 -0.04 1.68 1.54 2dvhA28 LYS 54 HE2 0.15 0.05 0.01 -0.04 2.99 3.16 2dvhA28 LYS 54 HE3 0.09 0.00 -0.01 -0.04 2.99 3.03 2dvhA28 ALA 55 H -0.00 0.52 -0.38 -0.55 8.40 7.99 2dvhA28 ALA 55 HA 0.01 0.05 0.26 -0.75 4.34 3.91 2dvhA28 ALA 55 HB3 -0.00 0.00 0.04 -0.04 1.41 1.41 2dvhA28 MET 56 H -0.03 0.28 -0.29 -0.55 8.47 7.88 2dvhA28 MET 56 HA -0.02 0.06 0.42 -0.75 4.52 4.23 2dvhA28 MET 56 HB2 -0.03 -0.00 0.11 -0.04 2.15 2.19 2dvhA28 MET 56 HB3 -0.04 0.04 0.14 -0.04 2.03 2.13 2dvhA28 MET 56 HG2 -0.03 0.00 0.01 -0.04 2.63 2.57 2dvhA28 MET 56 HG3 -0.04 0.02 -0.17 -0.04 2.56 2.34 2dvhA28 MET 56 HE3 -0.02 0.01 0.00 -0.04 2.10 2.05 2dvhA28 MET 57 H -0.08 0.23 -0.09 -0.55 8.47 7.98 2dvhA28 MET 57 HA -0.07 0.03 0.43 -0.75 4.52 4.15 2dvhA28 MET 57 HB2 -0.16 -0.04 0.14 -0.04 2.15 2.05 2dvhA28 MET 57 HB3 -0.28 0.12 0.20 -0.04 2.03 2.04 2dvhA28 MET 57 HG2 -0.37 0.03 -0.21 -0.04 2.63 2.03 2dvhA28 MET 57 HG3 -0.14 -0.04 0.01 -0.04 2.56 2.35 2dvhA28 MET 57 HE3 -0.75 0.00 0.03 -0.04 2.10 1.34 2dvhA28 THR 58 H -0.05 0.63 -0.12 -0.55 8.28 8.19 2dvhA28 THR 58 HA 0.06 -0.03 0.09 -0.75 4.39 3.76 2dvhA28 THR 58 HB 0.02 0.04 0.09 -0.04 4.32 4.42 2dvhA28 THR 58 HG23 0.05 0.01 -0.08 -0.04 1.22 1.16 2dvhA28 ASN 59 H -0.00 0.60 -0.14 -0.55 8.53 8.44 2dvhA28 ASN 59 HA 0.01 0.03 0.37 -0.75 4.76 4.42 2dvhA28 ASN 59 HB2 -0.00 0.01 0.12 -0.04 2.88 2.97 2dvhA28 ASN 59 HB3 -0.01 0.05 0.09 -0.04 2.79 2.89 2dvhA28 ASN 59 HD21 0.00 0.02 0.10 -0.04 7.03 7.11 2dvhA28 ASN 59 HD22 0.00 -0.04 -0.02 -0.04 7.74 7.64 2dvhA28 ALA 60 H -0.02 0.55 -0.12 -0.55 8.40 8.27 2dvhA28 ALA 60 HA -0.01 -0.02 0.40 -0.75 4.34 3.95 2dvhA28 ALA 60 HB3 -0.03 -0.01 0.09 -0.04 1.41 1.43 2dvhA28 VAL 61 H -0.00 0.74 -0.07 -0.55 8.24 8.36 2dvhA28 VAL 61 HA 0.02 -0.02 0.45 -0.75 4.13 3.82 2dvhA28 VAL 61 HB 0.02 -0.04 0.04 -0.04 2.12 2.10 2dvhA28 VAL 61 HG13 0.08 0.05 -0.01 -0.04 0.97 1.04 2dvhA28 VAL 61 HG23 0.07 -0.04 -0.04 -0.04 0.95 0.90 2dvhA28 LYS 62 H 0.03 0.68 0.01 -0.55 8.42 8.58 2dvhA28 LYS 62 HA 0.03 -0.00 0.30 -0.75 4.32 3.90 2dvhA28 LYS 62 HB2 0.02 -0.06 0.15 -0.04 1.87 1.95 2dvhA28 LYS 62 HB3 0.03 0.10 0.21 -0.04 1.79 2.10 2dvhA28 LYS 62 HG2 0.02 0.17 0.16 -0.04 1.46 1.76 2dvhA28 LYS 62 HG3 0.01 -0.04 -0.24 -0.04 1.46 1.15 2dvhA28 LYS 62 HD2 0.01 -0.09 -0.02 -0.04 1.69 1.55 2dvhA28 LYS 62 HD3 0.02 -0.07 -0.02 -0.04 1.68 1.57 2dvhA28 LYS 62 HE2 0.03 0.21 0.05 -0.04 2.99 3.23 2dvhA28 LYS 62 HE3 0.02 0.00 -0.25 -0.04 2.99 2.72 2dvhA28 LYS 63 H 0.01 0.24 -0.82 -0.55 8.42 7.31 2dvhA28 LYS 63 HA 0.01 -0.00 0.47 -0.75 4.32 4.04 2dvhA28 LYS 63 HB2 0.01 0.27 0.09 -0.04 1.87 2.19 2dvhA28 LYS 63 HB3 0.01 -0.13 -0.08 -0.04 1.79 1.54 2dvhA28 LYS 63 HG2 -0.00 -0.07 0.04 -0.04 1.46 1.38 2dvhA28 LYS 63 HG3 0.00 -0.08 0.06 -0.04 1.46 1.40 2dvhA28 LYS 63 HD2 0.00 -0.00 -0.00 -0.04 1.69 1.65 2dvhA28 LYS 63 HD3 -0.00 0.18 0.11 -0.04 1.68 1.93 2dvhA28 LYS 63 HE2 0.00 -0.07 -0.01 -0.04 2.99 2.87 2dvhA28 LYS 63 HE3 -0.00 -0.00 -0.05 -0.04 2.99 2.89 2dvhA28 ALA 64 H 0.02 0.60 -0.12 -0.55 8.40 8.36 2dvhA28 ALA 64 HA 0.02 -0.06 0.45 -0.75 4.34 3.99 2dvhA28 ALA 64 HB3 0.04 -0.02 -0.05 -0.04 1.41 1.34 2dvhA28 SER 65 H 0.03 -0.05 0.12 -0.55 8.46 8.02 2dvhA28 SER 65 HA 0.03 0.28 0.47 -0.75 4.49 4.51 2dvhA28 SER 65 HB2 0.02 0.06 0.11 -0.04 3.95 4.10 2dvhA28 SER 65 HB3 0.02 0.17 0.13 -0.04 3.93 4.21 2dvhA28 ASP 66 H 0.04 -0.09 0.16 -0.55 8.40 7.96 2dvhA28 ASP 66 HA 0.11 0.19 0.50 -0.75 4.63 4.67 2dvhA28 ASP 66 HB2 0.06 0.22 0.01 -0.04 2.71 2.96 2dvhA28 ASP 66 HB3 0.05 -0.06 0.06 -0.04 2.70 2.71 2dvhA28 GLU 67 H 0.03 0.20 0.20 -0.55 8.60 8.49 2dvhA28 GLU 67 HA -0.00 0.12 0.49 -0.75 4.29 4.14 2dvhA28 GLU 67 HB2 0.01 0.06 0.19 -0.04 2.09 2.31 2dvhA28 GLU 67 HB3 0.01 -0.06 0.22 -0.04 1.99 2.11 2dvhA28 GLU 67 HG2 -0.01 0.08 -0.13 -0.04 2.34 2.24 2dvhA28 GLU 67 HG3 -0.01 -0.02 0.07 -0.04 2.34 2.34 2dvhA28 GLU 68 H 0.02 -0.02 -0.09 -0.55 8.60 7.96 2dvhA28 GLU 68 HA 0.01 0.08 0.35 -0.75 4.29 3.98 2dvhA28 GLU 68 HB2 0.03 -0.22 0.07 -0.04 2.09 1.93 2dvhA28 GLU 68 HB3 0.02 0.11 -0.08 -0.04 1.99 2.01 2dvhA28 GLU 68 HG2 0.01 -0.02 0.08 -0.04 2.34 2.37 2dvhA28 GLU 68 HG3 0.01 0.07 0.04 -0.04 2.34 2.42 2dvhA28 LEU 69 H 0.08 0.02 -0.42 -0.55 8.37 7.50 2dvhA28 LEU 69 HA 0.10 0.08 0.31 -0.75 4.35 4.10 2dvhA28 LEU 69 HB2 0.22 0.07 0.07 -0.04 1.64 1.95 2dvhA28 LEU 69 HB3 0.22 0.04 -0.06 -0.04 1.64 1.80 2dvhA28 LEU 69 HG 0.08 -0.21 -0.61 -0.04 1.64 0.86 2dvhA28 LEU 69 HD13 0.06 0.04 -0.05 -0.04 0.93 0.94 2dvhA28 LEU 69 HD23 0.07 0.05 -0.18 -0.04 0.89 0.80 2dvhA28 LYS 70 H 0.07 0.68 -0.11 -0.55 8.42 8.51 2dvhA28 LYS 70 HA -0.51 0.01 0.39 -0.75 4.32 3.45 2dvhA28 LYS 70 HB2 -0.29 0.08 0.12 -0.04 1.87 1.73 2dvhA28 LYS 70 HB3 -0.18 0.09 0.13 -0.04 1.79 1.78 2dvhA28 LYS 70 HG2 -0.48 -0.06 0.00 -0.04 1.46 0.89 2dvhA28 LYS 70 HG3 -1.58 -0.01 0.04 -0.04 1.46 -0.14 2dvhA28 LYS 70 HD2 -0.18 0.01 -0.02 -0.04 1.69 1.46 2dvhA28 LYS 70 HD3 -0.27 -0.01 -0.02 -0.04 1.68 1.35 2dvhA28 LYS 70 HE2 -0.15 0.00 -0.02 -0.04 2.99 2.78 2dvhA28 LYS 70 HE3 -0.09 0.01 -0.03 -0.04 2.99 2.83 2dvhA28 ALA 71 H -0.03 0.62 -0.10 -0.55 8.40 8.34 2dvhA28 ALA 71 HA -0.02 0.03 0.47 -0.75 4.34 4.06 2dvhA28 ALA 71 HB3 -0.01 0.00 0.21 -0.04 1.41 1.58 2dvhA28 LEU 72 H 0.05 0.65 -0.17 -0.55 8.37 8.35 2dvhA28 LEU 72 HA 0.15 -0.08 0.45 -0.75 4.35 4.12 2dvhA28 LEU 72 HB2 0.08 0.19 0.18 -0.04 1.64 2.05 2dvhA28 LEU 72 HB3 0.10 0.04 -0.03 -0.04 1.64 1.71 2dvhA28 LEU 72 HG 0.07 -0.15 0.07 -0.04 1.64 1.58 2dvhA28 LEU 72 HD13 0.04 0.01 -0.09 -0.04 0.93 0.86 2dvhA28 LEU 72 HD23 0.19 -0.02 -0.07 -0.04 0.89 0.95 2dvhA28 ALA 73 H 0.08 0.50 -0.12 -0.55 8.40 8.30 2dvhA28 ALA 73 HA 0.07 0.01 0.26 -0.75 4.34 3.93 2dvhA28 ALA 73 HB3 0.07 0.07 0.01 -0.04 1.41 1.51 2dvhA28 ASP 74 H -0.01 0.70 -0.05 -0.55 8.40 8.49 2dvhA28 ASP 74 HA -0.02 -0.04 0.37 -0.75 4.63 4.19 2dvhA28 ASP 74 HB2 -0.05 0.01 0.09 -0.04 2.71 2.71 2dvhA28 ASP 74 HB3 0.01 -0.00 0.16 -0.04 2.70 2.82 2dvhA28 TYR 75 H 0.14 0.62 -0.13 -0.55 8.29 8.37 2dvhA28 TYR 75 HA -0.03 0.03 0.34 -0.75 4.56 4.14 2dvhA28 TYR 75 HB2 -0.01 -0.11 0.10 -0.04 3.06 2.99 2dvhA28 TYR 75 HB3 0.00 0.10 0.16 -0.04 2.98 3.21 2dvhA28 TYR 75 HD2 -0.01 0.02 -0.07 -0.04 7.15 7.05 2dvhA28 TYR 75 HE2 -0.28 0.01 -0.04 -0.04 6.85 6.50 2dvhA28 MET 76 H 0.08 0.67 -0.09 -0.55 8.47 8.58 2dvhA28 MET 76 HA -0.37 -0.06 0.26 -0.75 4.52 3.60 2dvhA28 MET 76 HB2 0.03 0.12 0.01 -0.04 2.15 2.28 2dvhA28 MET 76 HB3 -0.01 -0.03 -0.12 -0.04 2.03 1.82 2dvhA28 MET 76 HG2 0.10 -0.08 -0.05 -0.04 2.63 2.55 2dvhA28 MET 76 HG3 0.27 0.08 0.02 -0.04 2.56 2.90 2dvhA28 MET 76 HE3 0.07 -0.01 -0.26 -0.04 2.10 1.86 2dvhA28 SER 77 H -0.05 0.51 -0.40 -0.55 8.46 7.97 2dvhA28 SER 77 HA -0.04 0.19 0.53 -0.75 4.49 4.41 2dvhA28 SER 77 HB2 -0.01 -0.01 0.06 -0.04 3.95 3.94 2dvhA28 SER 77 HB3 -0.03 0.10 0.10 -0.04 3.93 4.07 2dvhA28 LYS 78 H -0.16 0.57 -0.49 -0.55 8.42 7.78 2dvhA28 LYS 78 HA -0.08 0.10 0.77 -0.75 4.32 4.35 2dvhA28 LYS 78 HB2 -0.07 0.05 0.18 -0.04 1.87 1.99 2dvhA28 LYS 78 HB3 -0.05 -0.09 0.17 -0.04 1.79 1.78 2dvhA28 LYS 78 HG2 -0.04 0.03 -0.08 -0.04 1.46 1.33 2dvhA28 LYS 78 HG3 -0.04 0.04 -0.26 -0.04 1.46 1.16 2dvhA28 LYS 78 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.58 2dvhA28 LYS 78 HD3 -0.02 -0.04 0.01 -0.04 1.68 1.59 2dvhA28 LYS 78 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.87 2dvhA28 LYS 78 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 2dvhA28 LEU 79 H -0.15 0.35 -0.27 -0.55 8.37 7.76 2dvhA28 LEU 79 HA -0.26 0.16 0.57 -0.75 4.35 4.07 2dvhA28 LEU 79 HB2 -0.56 0.17 -0.23 -0.04 1.64 0.99 2dvhA28 LEU 79 HB3 -0.25 0.06 0.10 -0.04 1.64 1.52 2dvhA28 LEU 79 HG -0.25 -0.02 -0.01 -0.04 1.64 1.32 2dvhA28 LEU 79 HD13 -0.50 0.01 -0.03 -0.04 0.93 0.37 2dvhA28 LEU 79 HD23 -0.52 -0.03 -0.05 -0.04 0.89 0.24