============================================================================= 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 6.653 -1.932 -3.614 -99.200 -91.000 HIS 14 0.900 4.225 3.688 -0.593 -99.200 -91.000 TYR 38 0.840 -5.662 -7.802 5.690 -99.200 -91.000 TYR 44 0.840 -3.937 4.190 2.271 -99.200 -91.000 TYR 49 0.840 -5.275 5.105 6.932 -99.200 -91.000 TYR 75 0.840 6.885 -6.663 -1.977 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dvhA39 ALA 1 HA -0.00 0.01 0.17 -0.75 4.34 3.76 2dvhA39 ALA 1 HB3 -0.01 -0.01 -0.02 -0.04 1.41 1.33 2dvhA39 ASP 2 H -0.00 0.14 0.03 -0.55 8.40 8.02 2dvhA39 ASP 2 HA 0.02 0.15 0.31 -0.75 4.63 4.36 2dvhA39 ASP 2 HB2 0.03 -0.04 0.18 -0.04 2.71 2.84 2dvhA39 ASP 2 HB3 0.06 0.07 0.21 -0.04 2.70 3.00 2dvhA39 GLY 3 H -0.03 0.71 -0.26 -0.55 8.43 8.30 2dvhA39 GLY 3 HA2 -0.09 0.05 0.27 -0.51 4.01 3.73 2dvhA39 GLY 3 HA3 -0.17 0.18 0.27 -0.51 4.01 3.78 2dvhA39 ALA 4 H -0.36 0.77 -0.18 -0.55 8.40 8.07 2dvhA39 ALA 4 HA -0.66 0.09 0.27 -0.75 4.34 3.30 2dvhA39 ALA 4 HB3 -0.04 0.02 0.03 -0.04 1.41 1.38 2dvhA39 ALA 5 H -0.09 0.03 -0.43 -0.55 8.40 7.36 2dvhA39 ALA 5 HA -0.03 0.09 0.36 -0.75 4.34 4.01 2dvhA39 ALA 5 HB3 -0.03 0.01 -0.02 -0.04 1.41 1.33 2dvhA39 LEU 6 H -0.06 0.16 -0.21 -0.55 8.37 7.71 2dvhA39 LEU 6 HA -0.02 0.07 0.35 -0.75 4.35 3.99 2dvhA39 LEU 6 HB2 -0.04 0.11 0.12 -0.04 1.64 1.79 2dvhA39 LEU 6 HB3 0.00 0.03 -0.05 -0.04 1.64 1.59 2dvhA39 LEU 6 HG -0.00 0.06 -0.01 -0.04 1.64 1.64 2dvhA39 LEU 6 HD13 -0.02 -0.03 -0.05 -0.04 0.93 0.79 2dvhA39 LEU 6 HD23 0.01 0.00 -0.03 -0.04 0.89 0.84 2dvhA39 TYR 7 H -0.04 0.58 -0.21 -0.55 8.29 8.06 2dvhA39 TYR 7 HA -0.06 -0.00 0.18 -0.75 4.56 3.92 2dvhA39 TYR 7 HB2 -0.47 -0.00 -0.11 -0.04 3.06 2.43 2dvhA39 TYR 7 HB3 -0.21 0.15 0.00 -0.04 2.98 2.88 2dvhA39 TYR 7 HD2 0.06 -0.00 -0.06 -0.04 7.15 7.10 2dvhA39 TYR 7 HE2 0.07 0.08 -0.04 -0.04 6.85 6.91 2dvhA39 LYS 8 H -0.02 0.40 -0.66 -0.55 8.42 7.59 2dvhA39 LYS 8 HA -0.06 -0.02 0.47 -0.75 4.32 3.95 2dvhA39 LYS 8 HB2 -0.03 0.15 0.11 -0.04 1.87 2.07 2dvhA39 LYS 8 HB3 -0.02 -0.07 0.07 -0.04 1.79 1.73 2dvhA39 LYS 8 HG2 0.01 -0.08 0.05 -0.04 1.46 1.39 2dvhA39 LYS 8 HG3 -0.00 0.18 0.11 -0.04 1.46 1.71 2dvhA39 LYS 8 HD2 -0.01 0.06 0.08 -0.04 1.69 1.78 2dvhA39 LYS 8 HD3 -0.01 -0.05 0.03 -0.04 1.68 1.62 2dvhA39 LYS 8 HE2 0.00 -0.04 -0.00 -0.04 2.99 2.91 2dvhA39 LYS 8 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.93 2dvhA39 SER 9 H -0.07 0.64 -0.23 -0.55 8.46 8.26 2dvhA39 SER 9 HA -0.06 0.12 0.65 -0.75 4.49 4.44 2dvhA39 SER 9 HB2 -0.04 0.09 0.13 -0.04 3.95 4.09 2dvhA39 SER 9 HB3 -0.04 -0.04 0.16 -0.04 3.93 3.98 2dvhA39 CYS 10 H -0.21 0.27 -0.62 -0.55 8.50 7.39 2dvhA39 CYS 10 HA -0.07 0.06 0.69 -0.75 4.58 4.51 2dvhA39 CYS 10 HB2 -0.25 -0.01 -0.24 -0.04 2.97 2.43 2dvhA39 CYS 10 HB3 -1.11 0.05 0.03 -0.04 2.97 1.90 2dvhA39 ILE 11 H -0.46 0.56 0.17 -0.55 8.25 7.98 2dvhA39 ILE 11 HA -0.14 -0.19 0.48 -0.75 4.18 3.58 2dvhA39 ILE 11 HB -0.04 -0.10 -0.03 -0.04 1.89 1.67 2dvhA39 ILE 11 HG12 -0.14 0.14 0.21 -0.04 1.49 1.65 2dvhA39 ILE 11 HG13 -0.07 0.01 -0.01 -0.04 1.21 1.10 2dvhA39 ILE 11 HG23 -0.10 0.09 -0.13 -0.04 0.93 0.75 2dvhA39 ILE 11 HD13 -0.01 -0.01 0.01 -0.04 0.88 0.83 2dvhA39 GLY 12 H -0.03 -0.04 0.06 -0.55 8.43 7.87 2dvhA39 GLY 12 HA2 -0.03 0.00 0.33 -0.51 4.01 3.80 2dvhA39 GLY 12 HA3 -0.05 0.24 0.70 -0.51 4.01 4.39 2dvhA39 CYS 13 H -0.07 0.50 -0.25 -0.55 8.50 8.13 2dvhA39 CYS 13 HA -0.12 0.22 0.75 -0.75 4.58 4.67 2dvhA39 CYS 13 HB2 -0.13 0.12 0.09 -0.04 2.97 3.00 2dvhA39 CYS 13 HB3 -0.34 -0.06 -0.02 -0.04 2.97 2.50 2dvhA39 HIS 14 H -0.01 0.46 0.12 -0.55 8.41 8.44 2dvhA39 HIS 14 HA 0.05 0.22 0.55 -0.75 4.63 4.69 2dvhA39 HIS 14 HB2 0.02 0.08 -0.06 -0.04 3.26 3.26 2dvhA39 HIS 14 HB3 0.19 -0.08 -0.00 -0.04 3.20 3.27 2dvhA39 HIS 14 HD2 -0.04 0.07 -0.00 -0.04 6.97 6.96 2dvhA39 HIS 14 HE1 0.07 0.06 -0.08 -0.04 7.75 7.76 2dvhA39 GLY 15 H 0.04 -0.01 -0.00 -0.55 8.43 7.92 2dvhA39 GLY 15 HA2 0.04 -0.04 0.29 -0.51 4.01 3.78 2dvhA39 GLY 15 HA3 0.07 0.12 0.53 -0.51 4.01 4.22 2dvhA39 ALA 16 H 0.08 0.12 0.09 -0.55 8.40 8.14 2dvhA39 ALA 16 HA 0.16 0.07 0.32 -0.75 4.34 4.15 2dvhA39 ALA 16 HB3 0.07 0.01 0.08 -0.04 1.41 1.52 2dvhA39 ASP 17 H 0.11 -0.08 -0.32 -0.55 8.40 7.55 2dvhA39 ASP 17 HA 0.04 0.22 0.67 -0.75 4.63 4.81 2dvhA39 ASP 17 HB2 0.06 -0.14 0.12 -0.04 2.71 2.71 2dvhA39 ASP 17 HB3 0.03 0.10 0.08 -0.04 2.70 2.86 2dvhA39 GLY 18 H 0.09 0.03 -0.02 -0.55 8.43 7.99 2dvhA39 GLY 18 HA2 0.30 0.11 0.17 -0.51 4.01 4.08 2dvhA39 GLY 18 HA3 0.14 0.03 0.42 -0.51 4.01 4.10 2dvhA39 SER 19 H 0.12 0.30 0.31 -0.55 8.46 8.65 2dvhA39 SER 19 HA 0.11 0.07 0.83 -0.75 4.49 4.74 2dvhA39 SER 19 HB2 0.05 -0.03 -0.02 -0.04 3.95 3.91 2dvhA39 SER 19 HB3 0.05 0.06 0.16 -0.04 3.93 4.16 2dvhA39 LYS 20 H 0.07 0.41 0.19 -0.55 8.42 8.55 2dvhA39 LYS 20 HA 0.02 0.06 0.58 -0.75 4.32 4.22 2dvhA39 LYS 20 HB2 0.01 -0.03 0.09 -0.04 1.87 1.90 2dvhA39 LYS 20 HB3 0.03 -0.14 0.02 -0.04 1.79 1.66 2dvhA39 LYS 20 HG2 0.01 -0.15 -0.82 -0.04 1.46 0.45 2dvhA39 LYS 20 HG3 -0.03 0.42 -0.54 -0.04 1.46 1.27 2dvhA39 LYS 20 HD2 0.01 -0.18 -0.14 -0.04 1.69 1.34 2dvhA39 LYS 20 HD3 -0.01 -0.11 -0.47 -0.04 1.68 1.04 2dvhA39 LYS 20 HE2 -0.01 -0.08 -0.00 -0.04 2.99 2.85 2dvhA39 LYS 20 HE3 -0.01 -0.10 -0.01 -0.04 2.99 2.83 2dvhA39 ALA 21 H -0.00 0.02 0.14 -0.55 8.40 8.02 2dvhA39 ALA 21 HA -0.02 0.03 0.52 -0.75 4.34 4.12 2dvhA39 ALA 21 HB3 -0.01 -0.02 0.08 -0.04 1.41 1.42 2dvhA39 ALA 22 H -0.06 0.13 0.09 -0.55 8.40 8.01 2dvhA39 ALA 22 HA -0.13 0.19 0.67 -0.75 4.34 4.32 2dvhA39 ALA 22 HB3 -0.23 0.02 0.02 -0.04 1.41 1.17 2dvhA39 MET 23 H -0.10 0.11 0.01 -0.55 8.47 7.94 2dvhA39 MET 23 HA -0.05 0.12 0.54 -0.75 4.52 4.38 2dvhA39 MET 23 HB2 -0.04 -0.00 0.13 -0.04 2.15 2.19 2dvhA39 MET 23 HB3 -0.06 0.02 0.07 -0.04 2.03 2.02 2dvhA39 MET 23 HG2 -0.08 -0.01 0.04 -0.04 2.63 2.54 2dvhA39 MET 23 HG3 -0.05 0.00 0.04 -0.04 2.56 2.52 2dvhA39 MET 23 HE3 -0.04 0.02 0.03 -0.04 2.10 2.07 2dvhA39 GLY 24 H -0.03 0.69 -0.27 -0.55 8.43 8.27 2dvhA39 GLY 24 HA2 -0.02 0.00 0.24 -0.51 4.01 3.73 2dvhA39 GLY 24 HA3 -0.01 0.11 0.67 -0.51 4.01 4.27 2dvhA39 SER 25 H -0.00 0.08 0.08 -0.55 8.46 8.07 2dvhA39 SER 25 HA 0.00 0.03 0.37 -0.75 4.49 4.13 2dvhA39 SER 25 HB2 0.01 -0.00 0.06 -0.04 3.95 3.97 2dvhA39 SER 25 HB3 0.01 0.04 0.02 -0.04 3.93 3.96 2dvhA39 ALA 26 H 0.02 0.25 0.16 -0.55 8.40 8.29 2dvhA39 ALA 26 HA 0.06 0.03 0.58 -0.75 4.34 4.25 2dvhA39 ALA 26 HB3 0.02 0.04 -0.11 -0.04 1.41 1.31 2dvhA39 LYS 27 H 0.10 0.08 0.07 -0.55 8.42 8.12 2dvhA39 LYS 27 HA 0.06 0.07 0.48 -0.75 4.32 4.18 2dvhA39 LYS 27 HB2 0.13 -0.07 0.08 -0.04 1.87 1.97 2dvhA39 LYS 27 HB3 0.09 0.14 -0.09 -0.04 1.79 1.88 2dvhA39 LYS 27 HG2 0.07 -0.05 0.02 -0.04 1.46 1.46 2dvhA39 LYS 27 HG3 0.09 -0.03 0.01 -0.04 1.46 1.49 2dvhA39 LYS 27 HD2 0.05 0.05 0.04 -0.04 1.69 1.78 2dvhA39 LYS 27 HD3 0.04 -0.03 -0.00 -0.04 1.68 1.65 2dvhA39 LYS 27 HE2 0.05 0.14 -0.02 -0.04 2.99 3.11 2dvhA39 LYS 27 HE3 0.03 -0.01 -0.00 -0.04 2.99 2.96 2dvhA39 PRO 28 HA 0.13 0.09 0.55 -0.51 4.44 4.71 2dvhA39 PRO 28 HB2 0.06 0.02 0.09 -0.04 2.28 2.42 2dvhA39 PRO 28 HB3 0.06 0.07 0.24 -0.04 2.02 2.35 2dvhA39 PRO 28 HG2 0.04 0.04 0.08 -0.04 2.03 2.15 2dvhA39 PRO 28 HG3 0.04 0.02 0.11 -0.04 2.03 2.15 2dvhA39 PRO 28 HD2 0.05 0.02 0.23 -0.04 3.68 3.94 2dvhA39 PRO 28 HD3 0.05 0.17 0.26 -0.04 3.65 4.09 2dvhA39 VAL 29 H 0.15 0.37 0.27 -0.55 8.24 8.48 2dvhA39 VAL 29 HA 0.06 0.05 0.52 -0.75 4.13 4.00 2dvhA39 VAL 29 HB -0.02 -0.06 -0.04 -0.04 2.12 1.96 2dvhA39 VAL 29 HG13 -0.06 0.01 -0.03 -0.04 0.97 0.85 2dvhA39 VAL 29 HG23 -0.02 0.01 0.08 -0.04 0.95 0.98 2dvhA39 LYS 30 H 0.05 0.53 0.12 -0.55 8.42 8.57 2dvhA39 LYS 30 HA -0.05 -0.00 0.32 -0.75 4.32 3.84 2dvhA39 LYS 30 HB2 0.03 -0.06 -0.02 -0.04 1.87 1.77 2dvhA39 LYS 30 HB3 0.02 0.02 0.02 -0.04 1.79 1.81 2dvhA39 LYS 30 HG2 -0.03 0.00 -0.18 -0.04 1.46 1.21 2dvhA39 LYS 30 HG3 -0.04 0.08 -0.07 -0.04 1.46 1.38 2dvhA39 LYS 30 HD2 0.01 -0.14 -0.07 -0.04 1.69 1.45 2dvhA39 LYS 30 HD3 0.00 0.02 -0.06 -0.04 1.68 1.61 2dvhA39 LYS 30 HE2 -0.02 0.14 -0.03 -0.04 2.99 3.04 2dvhA39 LYS 30 HE3 -0.00 -0.04 -0.03 -0.04 2.99 2.87 2dvhA39 GLY 31 H -0.06 0.58 0.40 -0.55 8.43 8.80 2dvhA39 GLY 31 HA2 -0.05 -0.02 0.38 -0.51 4.01 3.81 2dvhA39 GLY 31 HA3 -0.04 -0.01 0.34 -0.51 4.01 3.80 2dvhA39 GLN 32 H -0.00 0.54 -0.08 -0.55 8.47 8.39 2dvhA39 GLN 32 HA 0.01 0.13 0.48 -0.75 4.36 4.22 2dvhA39 GLN 32 HB2 0.01 -0.23 0.09 -0.04 2.15 1.98 2dvhA39 GLN 32 HB3 0.01 -0.01 0.04 -0.04 2.02 2.02 2dvhA39 GLN 32 HG2 0.03 0.22 -0.00 -0.04 2.40 2.61 2dvhA39 GLN 32 HG3 0.03 0.10 0.14 -0.04 2.39 2.61 2dvhA39 GLN 32 HE21 0.08 0.63 -0.32 -0.04 6.97 7.32 2dvhA39 GLN 32 HE22 0.10 -0.11 -0.20 -0.04 7.69 7.44 2dvhA39 GLY 33 H 0.00 0.11 -0.03 -0.55 8.43 7.96 2dvhA39 GLY 33 HA2 -0.01 0.15 0.26 -0.51 4.01 3.90 2dvhA39 GLY 33 HA3 -0.00 0.09 0.50 -0.51 4.01 4.09 2dvhA39 ALA 34 H -0.00 0.32 0.11 -0.55 8.40 8.28 2dvhA39 ALA 34 HA 0.03 0.13 0.24 -0.75 4.34 3.98 2dvhA39 ALA 34 HB3 -0.01 0.05 0.02 -0.04 1.41 1.44 2dvhA39 GLU 35 H 0.02 0.11 -0.32 -0.55 8.60 7.86 2dvhA39 GLU 35 HA 0.08 0.09 0.42 -0.75 4.29 4.12 2dvhA39 GLU 35 HB2 0.01 -0.03 0.05 -0.04 2.09 2.08 2dvhA39 GLU 35 HB3 0.02 0.06 -0.04 -0.04 1.99 1.98 2dvhA39 GLU 35 HG2 0.02 0.03 0.02 -0.04 2.34 2.37 2dvhA39 GLU 35 HG3 0.01 -0.04 0.02 -0.04 2.34 2.29 2dvhA39 GLU 36 H 0.01 0.19 -0.17 -0.55 8.60 8.08 2dvhA39 GLU 36 HA -0.04 0.05 0.37 -0.75 4.29 3.92 2dvhA39 GLU 36 HB2 -0.01 0.01 0.05 -0.04 2.09 2.10 2dvhA39 GLU 36 HB3 -0.00 0.03 0.12 -0.04 1.99 2.09 2dvhA39 GLU 36 HG2 -0.03 0.01 -0.20 -0.04 2.34 2.07 2dvhA39 GLU 36 HG3 -0.06 -0.02 -0.00 -0.04 2.34 2.21 2dvhA39 LEU 37 H 0.02 0.66 -0.04 -0.55 8.37 8.46 2dvhA39 LEU 37 HA 0.03 0.02 0.31 -0.75 4.35 3.96 2dvhA39 LEU 37 HB2 0.05 0.02 0.00 -0.04 1.64 1.67 2dvhA39 LEU 37 HB3 0.07 0.02 -0.01 -0.04 1.64 1.67 2dvhA39 LEU 37 HG 0.02 -0.13 0.01 -0.04 1.64 1.50 2dvhA39 LEU 37 HD13 0.00 0.01 -0.32 -0.04 0.93 0.59 2dvhA39 LEU 37 HD23 0.04 0.05 0.01 -0.04 0.89 0.95 2dvhA39 TYR 38 H 0.14 0.66 -0.20 -0.55 8.29 8.34 2dvhA39 TYR 38 HA 0.01 0.01 0.46 -0.75 4.56 4.29 2dvhA39 TYR 38 HB2 0.00 0.01 0.14 -0.04 3.06 3.17 2dvhA39 TYR 38 HB3 -0.01 0.09 0.19 -0.04 2.98 3.20 2dvhA39 TYR 38 HD2 0.00 0.03 -0.07 -0.04 7.15 7.06 2dvhA39 TYR 38 HE2 0.01 -0.01 -0.06 -0.04 6.85 6.74 2dvhA39 LYS 39 H -0.02 0.60 -0.06 -0.55 8.42 8.39 2dvhA39 LYS 39 HA -0.32 -0.00 0.42 -0.75 4.32 3.67 2dvhA39 LYS 39 HB2 -0.12 0.11 0.21 -0.04 1.87 2.02 2dvhA39 LYS 39 HB3 -0.16 -0.05 0.03 -0.04 1.79 1.57 2dvhA39 LYS 39 HG2 -0.09 -0.05 0.04 -0.04 1.46 1.32 2dvhA39 LYS 39 HG3 -0.01 0.10 0.12 -0.04 1.46 1.63 2dvhA39 LYS 39 HD2 -0.04 -0.00 -0.08 -0.04 1.69 1.53 2dvhA39 LYS 39 HD3 -0.06 -0.02 -0.01 -0.04 1.68 1.54 2dvhA39 LYS 39 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 2dvhA39 LYS 39 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 2dvhA39 LYS 40 H -0.15 0.74 -0.02 -0.55 8.42 8.44 2dvhA39 LYS 40 HA -0.50 -0.00 0.42 -0.75 4.32 3.48 2dvhA39 LYS 40 HB2 -0.05 0.06 0.11 -0.04 1.87 1.95 2dvhA39 LYS 40 HB3 -0.10 -0.02 -0.02 -0.04 1.79 1.61 2dvhA39 LYS 40 HG2 -0.25 0.07 0.05 -0.04 1.46 1.29 2dvhA39 LYS 40 HG3 -0.12 -0.05 -0.11 -0.04 1.46 1.13 2dvhA39 LYS 40 HD2 -0.53 0.01 -0.02 -0.04 1.69 1.10 2dvhA39 LYS 40 HD3 -1.16 -0.03 -0.01 -0.04 1.68 0.44 2dvhA39 LYS 40 HE2 -0.28 -0.02 -0.02 -0.04 2.99 2.63 2dvhA39 LYS 40 HE3 -0.14 0.00 -0.04 -0.04 2.99 2.77 2dvhA39 MET 41 H 0.01 0.75 -0.04 -0.55 8.47 8.63 2dvhA39 MET 41 HA 0.31 0.00 0.40 -0.75 4.52 4.48 2dvhA39 MET 41 HB2 0.14 -0.05 0.06 -0.04 2.15 2.27 2dvhA39 MET 41 HB3 0.13 0.05 0.11 -0.04 2.03 2.28 2dvhA39 MET 41 HG2 0.15 -0.08 -0.05 -0.04 2.63 2.60 2dvhA39 MET 41 HG3 0.08 0.09 0.16 -0.04 2.56 2.85 2dvhA39 MET 41 HE3 0.10 -0.02 -0.03 -0.04 2.10 2.10 2dvhA39 LYS 42 H -0.15 0.70 -0.10 -0.55 8.42 8.31 2dvhA39 LYS 42 HA -0.04 0.03 0.44 -0.75 4.32 3.99 2dvhA39 LYS 42 HB2 -0.55 0.00 0.10 -0.04 1.87 1.38 2dvhA39 LYS 42 HB3 -0.38 0.08 0.13 -0.04 1.79 1.58 2dvhA39 LYS 42 HG2 -0.12 -0.03 -0.14 -0.04 1.46 1.13 2dvhA39 LYS 42 HG3 -0.09 -0.02 0.03 -0.04 1.46 1.34 2dvhA39 LYS 42 HD2 -0.40 -0.02 -0.03 -0.04 1.69 1.20 2dvhA39 LYS 42 HD3 -0.30 0.00 -0.04 -0.04 1.68 1.30 2dvhA39 LYS 42 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2dvhA39 LYS 42 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.90 2dvhA39 GLY 43 H -0.13 0.64 -0.19 -0.55 8.43 8.20 2dvhA39 GLY 43 HA2 -0.03 -0.08 0.43 -0.51 4.01 3.82 2dvhA39 GLY 43 HA3 -0.06 0.10 0.37 -0.51 4.01 3.91 2dvhA39 TYR 44 H 0.04 0.69 -0.09 -0.55 8.29 8.39 2dvhA39 TYR 44 HA 0.06 0.06 0.29 -0.75 4.56 4.22 2dvhA39 TYR 44 HB2 0.08 0.11 0.17 -0.04 3.06 3.37 2dvhA39 TYR 44 HB3 0.06 -0.06 -0.11 -0.04 2.98 2.82 2dvhA39 TYR 44 HD2 0.07 -0.09 -0.05 -0.04 7.15 7.04 2dvhA39 TYR 44 HE2 0.03 -0.09 -0.06 -0.04 6.85 6.69 2dvhA39 ALA 45 H 0.15 0.63 -0.11 -0.55 8.40 8.53 2dvhA39 ALA 45 HA 0.08 0.09 0.33 -0.75 4.34 4.08 2dvhA39 ALA 45 HB3 0.05 0.01 0.02 -0.04 1.41 1.45 2dvhA39 ASP 46 H 0.03 0.61 -0.20 -0.55 8.40 8.29 2dvhA39 ASP 46 HA 0.02 0.03 0.47 -0.75 4.63 4.40 2dvhA39 ASP 46 HB2 -0.00 0.02 0.10 -0.04 2.71 2.78 2dvhA39 ASP 46 HB3 0.01 -0.05 0.17 -0.04 2.70 2.78 2dvhA39 GLY 47 H 0.06 0.54 -0.26 -0.55 8.43 8.22 2dvhA39 GLY 47 HA2 0.06 0.02 0.20 -0.51 4.01 3.78 2dvhA39 GLY 47 HA3 0.03 0.12 0.61 -0.51 4.01 4.26 2dvhA39 SER 48 H 0.02 0.15 -0.14 -0.55 8.46 7.94 2dvhA39 SER 48 HA 0.01 0.07 0.36 -0.75 4.49 4.18 2dvhA39 SER 48 HB2 0.02 0.00 0.00 -0.04 3.95 3.93 2dvhA39 SER 48 HB3 0.01 0.04 0.04 -0.04 3.93 3.98 2dvhA39 TYR 49 H 0.06 0.17 -0.13 -0.55 8.29 7.83 2dvhA39 TYR 49 HA -0.10 0.12 0.53 -0.75 4.56 4.35 2dvhA39 TYR 49 HB2 -0.18 -0.01 0.06 -0.04 3.06 2.89 2dvhA39 TYR 49 HB3 -0.36 -0.05 0.02 -0.04 2.98 2.56 2dvhA39 TYR 49 HD2 -0.74 0.03 0.03 -0.04 7.15 6.43 2dvhA39 TYR 49 HE2 -0.18 -0.01 -0.03 -0.04 6.85 6.59 2dvhA39 GLY 50 H -0.10 0.66 -0.41 -0.55 8.43 8.03 2dvhA39 GLY 50 HA2 0.02 -0.03 0.30 -0.51 4.01 3.79 2dvhA39 GLY 50 HA3 0.09 0.05 0.17 -0.51 4.01 3.80 2dvhA39 GLY 51 H 0.02 0.21 0.04 -0.55 8.43 8.15 2dvhA39 GLY 51 HA2 0.00 0.06 0.43 -0.51 4.01 3.99 2dvhA39 GLY 51 HA3 -0.01 0.10 0.37 -0.51 4.01 3.96 2dvhA39 GLU 52 H -0.03 0.61 -0.09 -0.55 8.60 8.55 2dvhA39 GLU 52 HA -0.01 0.16 0.49 -0.75 4.29 4.18 2dvhA39 GLU 52 HB2 -0.03 -0.03 0.14 -0.04 2.09 2.13 2dvhA39 GLU 52 HB3 -0.02 -0.04 0.22 -0.04 1.99 2.10 2dvhA39 GLU 52 HG2 -0.02 0.02 0.05 -0.04 2.34 2.35 2dvhA39 GLU 52 HG3 -0.04 0.19 0.17 -0.04 2.34 2.62 2dvhA39 ARG 53 H -0.02 0.19 0.13 -0.55 8.46 8.21 2dvhA39 ARG 53 HA -0.02 0.09 0.36 -0.75 4.34 4.02 2dvhA39 ARG 53 HB2 -0.03 0.06 0.09 -0.04 1.90 1.99 2dvhA39 ARG 53 HB3 -0.02 0.03 0.17 -0.04 1.80 1.94 2dvhA39 ARG 53 HG2 -0.02 -0.13 0.09 -0.04 1.67 1.57 2dvhA39 ARG 53 HG3 -0.02 0.03 -0.09 -0.04 1.67 1.54 2dvhA39 ARG 53 HD2 -0.02 0.26 0.07 -0.04 3.22 3.49 2dvhA39 ARG 53 HD3 -0.01 -0.04 0.07 -0.04 3.22 3.20 2dvhA39 LYS 54 H -0.01 0.06 -0.48 -0.55 8.42 7.43 2dvhA39 LYS 54 HA -0.08 0.03 0.28 -0.75 4.32 3.80 2dvhA39 LYS 54 HB2 0.05 -0.05 -0.27 -0.04 1.87 1.55 2dvhA39 LYS 54 HB3 0.15 0.08 -0.01 -0.04 1.79 1.96 2dvhA39 LYS 54 HG2 0.00 -0.09 -0.10 -0.04 1.46 1.23 2dvhA39 LYS 54 HG3 0.06 0.11 -0.08 -0.04 1.46 1.51 2dvhA39 LYS 54 HD2 0.09 0.04 -0.02 -0.04 1.69 1.76 2dvhA39 LYS 54 HD3 -0.00 -0.06 -0.04 -0.04 1.68 1.54 2dvhA39 LYS 54 HE2 0.06 0.05 -0.02 -0.04 2.99 3.03 2dvhA39 LYS 54 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 2dvhA39 ALA 55 H -0.01 0.71 -0.57 -0.55 8.40 7.99 2dvhA39 ALA 55 HA 0.01 -0.01 0.29 -0.75 4.34 3.88 2dvhA39 ALA 55 HB3 -0.01 0.06 0.03 -0.04 1.41 1.45 2dvhA39 MET 56 H -0.03 0.36 -0.23 -0.55 8.47 8.03 2dvhA39 MET 56 HA -0.02 0.06 0.42 -0.75 4.52 4.23 2dvhA39 MET 56 HB2 -0.05 -0.02 0.11 -0.04 2.15 2.15 2dvhA39 MET 56 HB3 -0.04 0.02 0.03 -0.04 2.03 2.00 2dvhA39 MET 56 HG2 -0.03 0.08 0.09 -0.04 2.63 2.73 2dvhA39 MET 56 HG3 -0.03 -0.00 0.04 -0.04 2.56 2.53 2dvhA39 MET 56 HE3 -0.01 -0.01 -0.10 -0.04 2.10 1.93 2dvhA39 MET 57 H -0.08 0.24 -0.05 -0.55 8.47 8.03 2dvhA39 MET 57 HA -0.07 0.05 0.42 -0.75 4.52 4.16 2dvhA39 MET 57 HB2 -0.16 -0.04 0.11 -0.04 2.15 2.02 2dvhA39 MET 57 HB3 -0.27 0.13 0.19 -0.04 2.03 2.03 2dvhA39 MET 57 HG2 -0.39 0.03 -0.25 -0.04 2.63 1.98 2dvhA39 MET 57 HG3 -0.14 -0.01 0.00 -0.04 2.56 2.37 2dvhA39 MET 57 HE3 -0.61 -0.00 0.00 -0.04 2.10 1.45 2dvhA39 THR 58 H -0.05 0.60 -0.15 -0.55 8.28 8.13 2dvhA39 THR 58 HA 0.09 -0.03 0.10 -0.75 4.39 3.80 2dvhA39 THR 58 HB 0.03 -0.02 0.04 -0.04 4.32 4.33 2dvhA39 THR 58 HG23 0.05 0.02 -0.10 -0.04 1.22 1.15 2dvhA39 ASN 59 H 0.00 0.64 -0.11 -0.55 8.53 8.51 2dvhA39 ASN 59 HA 0.01 0.03 0.32 -0.75 4.76 4.38 2dvhA39 ASN 59 HB2 0.00 0.02 0.14 -0.04 2.88 3.00 2dvhA39 ASN 59 HB3 -0.00 0.06 0.10 -0.04 2.79 2.90 2dvhA39 ASN 59 HD21 0.01 0.02 0.12 -0.04 7.03 7.13 2dvhA39 ASN 59 HD22 0.00 -0.05 -0.00 -0.04 7.74 7.65 2dvhA39 ALA 60 H -0.01 0.49 -0.19 -0.55 8.40 8.14 2dvhA39 ALA 60 HA -0.00 -0.02 0.44 -0.75 4.34 4.00 2dvhA39 ALA 60 HB3 -0.02 -0.00 0.16 -0.04 1.41 1.51 2dvhA39 VAL 61 H 0.01 0.74 0.06 -0.55 8.24 8.50 2dvhA39 VAL 61 HA 0.03 -0.03 0.38 -0.75 4.13 3.75 2dvhA39 VAL 61 HB 0.07 -0.09 0.06 -0.04 2.12 2.12 2dvhA39 VAL 61 HG13 0.03 0.01 0.00 -0.04 0.97 0.96 2dvhA39 VAL 61 HG23 0.10 0.05 -0.09 -0.04 0.95 0.96 2dvhA39 LYS 62 H 0.03 0.63 -0.26 -0.55 8.42 8.27 2dvhA39 LYS 62 HA 0.04 -0.06 0.40 -0.75 4.32 3.95 2dvhA39 LYS 62 HB2 0.04 0.17 0.16 -0.04 1.87 2.19 2dvhA39 LYS 62 HB3 0.02 0.09 0.13 -0.04 1.79 1.99 2dvhA39 LYS 62 HG2 0.02 -0.08 -0.08 -0.04 1.46 1.27 2dvhA39 LYS 62 HG3 0.03 -0.04 0.10 -0.04 1.46 1.51 2dvhA39 LYS 62 HD2 0.03 0.20 0.02 -0.04 1.69 1.89 2dvhA39 LYS 62 HD3 0.02 -0.09 -0.01 -0.04 1.68 1.56 2dvhA39 LYS 62 HE2 0.02 0.00 0.03 -0.04 2.99 3.00 2dvhA39 LYS 62 HE3 0.02 -0.05 0.01 -0.04 2.99 2.92 2dvhA39 LYS 63 H 0.02 0.46 -0.48 -0.55 8.42 7.87 2dvhA39 LYS 63 HA 0.01 0.01 0.46 -0.75 4.32 4.05 2dvhA39 LYS 63 HB2 0.01 0.05 0.08 -0.04 1.87 1.97 2dvhA39 LYS 63 HB3 0.01 -0.14 0.11 -0.04 1.79 1.73 2dvhA39 LYS 63 HG2 0.01 0.35 0.21 -0.04 1.46 1.99 2dvhA39 LYS 63 HG3 0.00 -0.13 0.07 -0.04 1.46 1.36 2dvhA39 LYS 63 HD2 0.01 -0.01 -0.14 -0.04 1.69 1.51 2dvhA39 LYS 63 HD3 0.01 -0.03 0.01 -0.04 1.68 1.62 2dvhA39 LYS 63 HE2 0.00 -0.06 0.02 -0.04 2.99 2.91 2dvhA39 LYS 63 HE3 0.01 -0.02 0.05 -0.04 2.99 2.99 2dvhA39 ALA 64 H 0.03 0.61 -0.29 -0.55 8.40 8.19 2dvhA39 ALA 64 HA 0.02 -0.07 0.51 -0.75 4.34 4.04 2dvhA39 ALA 64 HB3 0.04 -0.01 0.06 -0.04 1.41 1.45 2dvhA39 SER 65 H 0.02 0.05 0.21 -0.55 8.46 8.19 2dvhA39 SER 65 HA 0.03 0.24 0.53 -0.75 4.49 4.54 2dvhA39 SER 65 HB2 0.02 -0.16 0.08 -0.04 3.95 3.85 2dvhA39 SER 65 HB3 0.02 -0.00 0.17 -0.04 3.93 4.08 2dvhA39 ASP 66 H 0.04 0.21 0.17 -0.55 8.40 8.26 2dvhA39 ASP 66 HA 0.09 0.12 0.33 -0.75 4.63 4.41 2dvhA39 ASP 66 HB2 0.07 0.04 0.07 -0.04 2.71 2.85 2dvhA39 ASP 66 HB3 0.05 0.08 0.16 -0.04 2.70 2.95 2dvhA39 GLU 67 H 0.02 0.10 -0.11 -0.55 8.60 8.06 2dvhA39 GLU 67 HA -0.00 0.06 0.40 -0.75 4.29 3.99 2dvhA39 GLU 67 HB2 0.00 0.01 0.10 -0.04 2.09 2.16 2dvhA39 GLU 67 HB3 0.01 -0.03 0.08 -0.04 1.99 2.01 2dvhA39 GLU 67 HG2 -0.00 -0.03 0.00 -0.04 2.34 2.27 2dvhA39 GLU 67 HG3 -0.00 0.01 -0.01 -0.04 2.34 2.30 2dvhA39 GLU 68 H 0.03 0.08 -0.30 -0.55 8.60 7.86 2dvhA39 GLU 68 HA 0.02 0.18 0.43 -0.75 4.29 4.16 2dvhA39 GLU 68 HB2 0.03 0.13 0.14 -0.04 2.09 2.35 2dvhA39 GLU 68 HB3 0.02 0.01 0.04 -0.04 1.99 2.02 2dvhA39 GLU 68 HG2 0.01 -0.09 0.09 -0.04 2.34 2.31 2dvhA39 GLU 68 HG3 0.01 -0.03 0.13 -0.04 2.34 2.41 2dvhA39 LEU 69 H 0.07 0.73 -0.12 -0.55 8.37 8.50 2dvhA39 LEU 69 HA 0.10 0.03 0.34 -0.75 4.35 4.07 2dvhA39 LEU 69 HB2 0.16 0.06 0.12 -0.04 1.64 1.95 2dvhA39 LEU 69 HB3 0.21 -0.05 -0.04 -0.04 1.64 1.73 2dvhA39 LEU 69 HG 0.07 0.14 -0.34 -0.04 1.64 1.47 2dvhA39 LEU 69 HD13 0.07 -0.02 -0.10 -0.04 0.93 0.84 2dvhA39 LEU 69 HD23 0.07 0.03 -0.08 -0.04 0.89 0.86 2dvhA39 LYS 70 H 0.08 0.66 -0.11 -0.55 8.42 8.50 2dvhA39 LYS 70 HA -0.14 -0.02 0.39 -0.75 4.32 3.80 2dvhA39 LYS 70 HB2 -0.07 0.14 0.17 -0.04 1.87 2.08 2dvhA39 LYS 70 HB3 -0.20 -0.06 0.02 -0.04 1.79 1.51 2dvhA39 LYS 70 HG2 -0.91 -0.05 0.04 -0.04 1.46 0.50 2dvhA39 LYS 70 HG3 -0.06 0.12 0.08 -0.04 1.46 1.56 2dvhA39 LYS 70 HD2 -0.23 -0.02 -0.01 -0.04 1.69 1.38 2dvhA39 LYS 70 HD3 -0.17 -0.02 -0.02 -0.04 1.68 1.43 2dvhA39 LYS 70 HE2 -0.04 -0.03 -0.07 -0.04 2.99 2.81 2dvhA39 LYS 70 HE3 -0.02 0.01 -0.29 -0.04 2.99 2.65 2dvhA39 ALA 71 H 0.01 0.66 -0.09 -0.55 8.40 8.43 2dvhA39 ALA 71 HA 0.01 -0.05 0.40 -0.75 4.34 3.95 2dvhA39 ALA 71 HB3 0.01 -0.01 0.16 -0.04 1.41 1.53 2dvhA39 LEU 72 H 0.06 0.63 -0.23 -0.55 8.37 8.29 2dvhA39 LEU 72 HA 0.08 -0.06 0.48 -0.75 4.35 4.08 2dvhA39 LEU 72 HB2 0.05 0.07 0.10 -0.04 1.64 1.82 2dvhA39 LEU 72 HB3 0.09 0.13 0.15 -0.04 1.64 1.97 2dvhA39 LEU 72 HG 0.10 -0.00 -0.09 -0.04 1.64 1.61 2dvhA39 LEU 72 HD13 0.07 -0.03 0.00 -0.04 0.93 0.94 2dvhA39 LEU 72 HD23 0.05 0.00 -0.07 -0.04 0.89 0.83 2dvhA39 ALA 73 H 0.11 0.60 -0.08 -0.55 8.40 8.48 2dvhA39 ALA 73 HA 0.09 -0.02 0.35 -0.75 4.34 4.01 2dvhA39 ALA 73 HB3 0.15 0.04 0.06 -0.04 1.41 1.63 2dvhA39 ASP 74 H 0.03 0.68 -0.07 -0.55 8.40 8.49 2dvhA39 ASP 74 HA -0.00 -0.07 0.36 -0.75 4.63 4.16 2dvhA39 ASP 74 HB2 -0.02 -0.01 0.07 -0.04 2.71 2.72 2dvhA39 ASP 74 HB3 0.03 0.11 0.13 -0.04 2.70 2.93 2dvhA39 TYR 75 H 0.13 0.66 -0.21 -0.55 8.29 8.33 2dvhA39 TYR 75 HA -0.06 0.04 0.33 -0.75 4.56 4.12 2dvhA39 TYR 75 HB2 -0.04 0.09 0.04 -0.04 3.06 3.11 2dvhA39 TYR 75 HB3 -0.05 0.06 0.18 -0.04 2.98 3.13 2dvhA39 TYR 75 HD2 -0.16 0.05 -0.01 -0.04 7.15 7.00 2dvhA39 TYR 75 HE2 -0.82 0.01 -0.02 -0.04 6.85 5.98 2dvhA39 MET 76 H 0.12 0.71 -0.11 -0.55 8.47 8.65 2dvhA39 MET 76 HA -0.21 0.01 0.30 -0.75 4.52 3.86 2dvhA39 MET 76 HB2 0.04 0.09 0.10 -0.04 2.15 2.34 2dvhA39 MET 76 HB3 -0.01 -0.07 -0.02 -0.04 2.03 1.89 2dvhA39 MET 76 HG2 0.03 -0.03 -0.03 -0.04 2.63 2.56 2dvhA39 MET 76 HG3 0.18 0.12 0.03 -0.04 2.56 2.85 2dvhA39 MET 76 HE3 0.10 -0.01 -0.20 -0.04 2.10 1.95 2dvhA39 SER 77 H -0.04 0.58 -0.47 -0.55 8.46 7.99 2dvhA39 SER 77 HA -0.04 -0.11 0.48 -0.75 4.49 4.07 2dvhA39 SER 77 HB2 -0.01 -0.00 0.04 -0.04 3.95 3.94 2dvhA39 SER 77 HB3 -0.03 0.22 0.08 -0.04 3.93 4.17 2dvhA39 LYS 78 H -0.19 0.62 -0.60 -0.55 8.42 7.70 2dvhA39 LYS 78 HA -0.10 0.03 0.62 -0.75 4.32 4.12 2dvhA39 LYS 78 HB2 -0.08 -0.02 -0.13 -0.04 1.87 1.60 2dvhA39 LYS 78 HB3 -0.14 0.09 0.15 -0.04 1.79 1.85 2dvhA39 LYS 78 HG2 -0.11 -0.00 0.09 -0.04 1.46 1.40 2dvhA39 LYS 78 HG3 -0.07 -0.02 0.07 -0.04 1.46 1.40 2dvhA39 LYS 78 HD2 -0.05 -0.04 0.03 -0.04 1.69 1.59 2dvhA39 LYS 78 HD3 -0.05 -0.03 0.00 -0.04 1.68 1.57 2dvhA39 LYS 78 HE2 -0.03 -0.06 0.02 -0.04 2.99 2.89 2dvhA39 LYS 78 HE3 -0.06 0.03 0.00 -0.04 2.99 2.92 2dvhA39 LEU 79 H -0.16 0.10 -0.19 -0.55 8.37 7.58 2dvhA39 LEU 79 HA -0.32 0.19 0.58 -0.75 4.35 4.04 2dvhA39 LEU 79 HB2 -0.47 0.17 -0.16 -0.04 1.64 1.14 2dvhA39 LEU 79 HB3 -0.19 -0.04 0.09 -0.04 1.64 1.46 2dvhA39 LEU 79 HG -0.16 -0.15 -0.13 -0.04 1.64 1.16 2dvhA39 LEU 79 HD13 -0.51 0.05 0.03 -0.04 0.93 0.46 2dvhA39 LEU 79 HD23 -0.27 0.02 -0.07 -0.04 0.89 0.54