============================================================================= 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 6.350 -2.029 -3.324 -99.200 -91.000 HIS 14 0.900 4.556 3.750 -1.175 -99.200 -91.000 TYR 38 0.840 -5.407 -7.285 5.661 -99.200 -91.000 TYR 44 0.840 -4.623 4.399 1.860 -99.200 -91.000 TYR 49 0.840 -5.051 5.575 6.902 -99.200 -91.000 TYR 75 0.840 7.278 -7.702 -2.620 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dvhA29 ALA 1 HA -0.04 -0.02 0.17 -0.75 4.34 3.70 2dvhA29 ALA 1 HB3 -0.06 -0.00 0.04 -0.04 1.41 1.35 2dvhA29 ASP 2 H -0.04 0.11 0.09 -0.55 8.40 8.01 2dvhA29 ASP 2 HA -0.04 0.04 0.39 -0.75 4.63 4.27 2dvhA29 ASP 2 HB2 -0.02 -0.02 -0.00 -0.04 2.71 2.63 2dvhA29 ASP 2 HB3 -0.02 0.04 0.09 -0.04 2.70 2.77 2dvhA29 GLY 3 H -0.03 0.12 0.10 -0.55 8.43 8.08 2dvhA29 GLY 3 HA2 0.01 0.08 0.29 -0.51 4.01 3.87 2dvhA29 GLY 3 HA3 -0.04 0.23 0.14 -0.51 4.01 3.84 2dvhA29 ALA 4 H -0.36 0.73 -0.17 -0.55 8.40 8.06 2dvhA29 ALA 4 HA -0.82 0.01 0.28 -0.75 4.34 3.06 2dvhA29 ALA 4 HB3 -0.69 0.06 0.02 -0.04 1.41 0.76 2dvhA29 ALA 5 H -0.13 0.69 -0.18 -0.55 8.40 8.23 2dvhA29 ALA 5 HA -0.04 0.04 0.34 -0.75 4.34 3.93 2dvhA29 ALA 5 HB3 -0.03 0.00 -0.01 -0.04 1.41 1.33 2dvhA29 LEU 6 H -0.02 0.19 -0.42 -0.55 8.37 7.57 2dvhA29 LEU 6 HA -0.00 0.08 0.49 -0.75 4.35 4.16 2dvhA29 LEU 6 HB2 0.04 0.10 0.10 -0.04 1.64 1.84 2dvhA29 LEU 6 HB3 0.02 0.02 -0.01 -0.04 1.64 1.64 2dvhA29 LEU 6 HG 0.00 -0.00 -0.05 -0.04 1.64 1.55 2dvhA29 LEU 6 HD13 0.01 -0.02 0.06 -0.04 0.93 0.93 2dvhA29 LEU 6 HD23 0.02 0.02 -0.04 -0.04 0.89 0.85 2dvhA29 TYR 7 H 0.10 0.53 -0.03 -0.55 8.29 8.35 2dvhA29 TYR 7 HA 0.03 -0.05 0.29 -0.75 4.56 4.08 2dvhA29 TYR 7 HB2 0.11 0.00 0.01 -0.04 3.06 3.14 2dvhA29 TYR 7 HB3 0.07 0.13 0.08 -0.04 2.98 3.22 2dvhA29 TYR 7 HD2 0.13 0.01 -0.11 -0.04 7.15 7.14 2dvhA29 TYR 7 HE2 -0.05 0.06 -0.01 -0.04 6.85 6.81 2dvhA29 LYS 8 H 0.05 0.58 -0.28 -0.55 8.42 8.22 2dvhA29 LYS 8 HA 0.02 -0.01 0.30 -0.75 4.32 3.88 2dvhA29 LYS 8 HB2 -0.01 0.08 0.07 -0.04 1.87 1.97 2dvhA29 LYS 8 HB3 0.01 -0.06 0.01 -0.04 1.79 1.71 2dvhA29 LYS 8 HG2 0.01 0.19 0.07 -0.04 1.46 1.68 2dvhA29 LYS 8 HG3 0.01 -0.05 0.01 -0.04 1.46 1.40 2dvhA29 LYS 8 HD2 0.14 -0.03 -0.02 -0.04 1.69 1.74 2dvhA29 LYS 8 HD3 0.04 -0.02 -0.09 -0.04 1.68 1.58 2dvhA29 LYS 8 HE2 0.05 -0.00 -0.01 -0.04 2.99 2.98 2dvhA29 LYS 8 HE3 0.06 -0.04 0.02 -0.04 2.99 2.99 2dvhA29 SER 9 H -0.06 0.37 -0.20 -0.55 8.46 8.03 2dvhA29 SER 9 HA -0.04 0.02 0.38 -0.75 4.49 4.09 2dvhA29 SER 9 HB2 -0.05 -0.01 -0.00 -0.04 3.95 3.85 2dvhA29 SER 9 HB3 -0.03 -0.04 0.09 -0.04 3.93 3.91 2dvhA29 CYS 10 H -0.20 0.44 -0.19 -0.55 8.50 8.00 2dvhA29 CYS 10 HA -0.04 -0.02 0.29 -0.75 4.58 4.05 2dvhA29 CYS 10 HB2 -0.71 0.14 0.07 -0.04 2.97 2.43 2dvhA29 CYS 10 HB3 -0.09 -0.09 0.07 -0.04 2.97 2.82 2dvhA29 ILE 11 H -0.31 0.52 -0.41 -0.55 8.25 7.50 2dvhA29 ILE 11 HA -0.07 -0.00 0.24 -0.75 4.18 3.60 2dvhA29 ILE 11 HB -0.05 0.27 0.07 -0.04 1.89 2.13 2dvhA29 ILE 11 HG12 0.10 0.02 -0.17 -0.04 1.49 1.39 2dvhA29 ILE 11 HG13 -0.30 0.16 -0.07 -0.04 1.21 0.97 2dvhA29 ILE 11 HG23 0.04 -0.06 -0.19 -0.04 0.93 0.68 2dvhA29 ILE 11 HD13 0.12 -0.01 -0.01 -0.04 0.88 0.93 2dvhA29 GLY 12 H -0.05 0.53 -0.36 -0.55 8.43 8.01 2dvhA29 GLY 12 HA2 -0.01 0.01 0.32 -0.51 4.01 3.82 2dvhA29 GLY 12 HA3 -0.02 0.07 0.28 -0.51 4.01 3.83 2dvhA29 CYS 13 H -0.01 0.46 -0.26 -0.55 8.50 8.15 2dvhA29 CYS 13 HA -0.06 0.15 0.79 -0.75 4.58 4.71 2dvhA29 CYS 13 HB2 -0.05 -0.01 -0.03 -0.04 2.97 2.84 2dvhA29 CYS 13 HB3 -0.10 0.05 0.05 -0.04 2.97 2.93 2dvhA29 HIS 14 H 0.08 0.56 0.14 -0.55 8.41 8.65 2dvhA29 HIS 14 HA 0.05 -0.00 0.52 -0.75 4.63 4.44 2dvhA29 HIS 14 HB2 -0.04 0.08 -0.15 -0.04 3.26 3.12 2dvhA29 HIS 14 HB3 0.18 -0.04 -0.02 -0.04 3.20 3.28 2dvhA29 HIS 14 HD2 -0.02 0.05 0.01 -0.04 6.97 6.96 2dvhA29 HIS 14 HE1 0.10 0.06 -0.06 -0.04 7.75 7.81 2dvhA29 GLY 15 H 0.07 0.57 0.04 -0.55 8.43 8.56 2dvhA29 GLY 15 HA2 0.06 0.13 0.34 -0.51 4.01 4.03 2dvhA29 GLY 15 HA3 0.08 0.03 0.59 -0.51 4.01 4.19 2dvhA29 ALA 16 H 0.08 0.17 0.11 -0.55 8.40 8.21 2dvhA29 ALA 16 HA 0.20 0.10 0.36 -0.75 4.34 4.24 2dvhA29 ALA 16 HB3 0.07 0.02 0.12 -0.04 1.41 1.58 2dvhA29 ASP 17 H 0.07 0.06 -0.09 -0.55 8.40 7.89 2dvhA29 ASP 17 HA -0.02 0.20 0.53 -0.75 4.63 4.58 2dvhA29 ASP 17 HB2 -0.01 0.21 0.18 -0.04 2.71 3.04 2dvhA29 ASP 17 HB3 0.00 -0.00 0.06 -0.04 2.70 2.72 2dvhA29 GLY 18 H 0.18 0.49 -0.90 -0.55 8.43 7.66 2dvhA29 GLY 18 HA2 0.28 0.12 0.17 -0.51 4.01 4.07 2dvhA29 GLY 18 HA3 0.11 -0.07 0.22 -0.51 4.01 3.77 2dvhA29 SER 19 H 0.09 -0.04 -0.39 -0.55 8.46 7.57 2dvhA29 SER 19 HA 0.05 0.07 0.45 -0.75 4.49 4.31 2dvhA29 SER 19 HB2 0.03 0.08 0.01 -0.04 3.95 4.03 2dvhA29 SER 19 HB3 0.03 0.00 0.04 -0.04 3.93 3.97 2dvhA29 LYS 20 H 0.08 0.37 -0.01 -0.55 8.42 8.30 2dvhA29 LYS 20 HA 0.00 0.10 0.23 -0.75 4.32 3.90 2dvhA29 LYS 20 HB2 -0.11 -0.22 0.14 -0.04 1.87 1.64 2dvhA29 LYS 20 HB3 0.07 0.01 -0.06 -0.04 1.79 1.77 2dvhA29 LYS 20 HG2 0.09 0.02 -0.41 -0.04 1.46 1.13 2dvhA29 LYS 20 HG3 0.03 0.19 -0.15 -0.04 1.46 1.49 2dvhA29 LYS 20 HD2 0.06 0.23 -0.49 -0.04 1.69 1.45 2dvhA29 LYS 20 HD3 -0.01 -0.22 -0.14 -0.04 1.68 1.26 2dvhA29 LYS 20 HE2 -0.19 -0.09 -0.10 -0.04 2.99 2.56 2dvhA29 LYS 20 HE3 0.26 -0.05 -0.07 -0.04 2.99 3.09 2dvhA29 ALA 21 H -0.05 0.15 0.08 -0.55 8.40 8.03 2dvhA29 ALA 21 HA -0.01 0.13 0.16 -0.75 4.34 3.86 2dvhA29 ALA 21 HB3 -0.01 0.05 0.13 -0.04 1.41 1.55 2dvhA29 ALA 22 H -0.07 0.13 0.01 -0.55 8.40 7.92 2dvhA29 ALA 22 HA -0.09 0.05 0.36 -0.75 4.34 3.90 2dvhA29 ALA 22 HB3 -0.21 0.03 -0.04 -0.04 1.41 1.14 2dvhA29 MET 23 H -0.05 0.11 0.14 -0.55 8.47 8.13 2dvhA29 MET 23 HA -0.02 0.02 0.33 -0.75 4.52 4.10 2dvhA29 MET 23 HB2 -0.01 0.13 -0.03 -0.04 2.15 2.20 2dvhA29 MET 23 HB3 -0.01 0.01 0.19 -0.04 2.03 2.19 2dvhA29 MET 23 HG2 -0.03 0.02 0.07 -0.04 2.63 2.65 2dvhA29 MET 23 HG3 -0.03 -0.06 -0.07 -0.04 2.56 2.35 2dvhA29 MET 23 HE3 -0.04 -0.02 -0.01 -0.04 2.10 1.99 2dvhA29 GLY 24 H -0.02 0.30 -0.26 -0.55 8.43 7.90 2dvhA29 GLY 24 HA2 -0.01 -0.01 0.34 -0.51 4.01 3.82 2dvhA29 GLY 24 HA3 -0.01 0.05 0.44 -0.51 4.01 3.98 2dvhA29 SER 25 H -0.00 0.62 -0.35 -0.55 8.46 8.19 2dvhA29 SER 25 HA 0.00 0.01 0.43 -0.75 4.49 4.19 2dvhA29 SER 25 HB2 0.01 -0.05 -0.04 -0.04 3.95 3.83 2dvhA29 SER 25 HB3 0.01 -0.01 -0.04 -0.04 3.93 3.85 2dvhA29 ALA 26 H 0.02 0.31 0.09 -0.55 8.40 8.28 2dvhA29 ALA 26 HA 0.05 0.05 0.50 -0.75 4.34 4.19 2dvhA29 ALA 26 HB3 0.05 0.01 -0.15 -0.04 1.41 1.28 2dvhA29 LYS 27 H 0.08 0.06 0.06 -0.55 8.42 8.08 2dvhA29 LYS 27 HA 0.05 0.08 0.39 -0.75 4.32 4.09 2dvhA29 LYS 27 HB2 0.09 -0.09 0.12 -0.04 1.87 1.95 2dvhA29 LYS 27 HB3 0.06 0.10 -0.05 -0.04 1.79 1.85 2dvhA29 LYS 27 HG2 0.06 -0.04 0.05 -0.04 1.46 1.49 2dvhA29 LYS 27 HG3 0.04 -0.04 0.01 -0.04 1.46 1.43 2dvhA29 LYS 27 HD2 0.03 0.05 0.03 -0.04 1.69 1.76 2dvhA29 LYS 27 HD3 0.02 -0.04 0.01 -0.04 1.68 1.63 2dvhA29 LYS 27 HE2 0.03 0.18 -0.02 -0.04 2.99 3.13 2dvhA29 LYS 27 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 2dvhA29 PRO 28 HA 0.10 0.02 0.37 -0.51 4.44 4.41 2dvhA29 PRO 28 HB2 0.04 0.00 0.08 -0.04 2.28 2.36 2dvhA29 PRO 28 HB3 0.05 0.20 0.23 -0.04 2.02 2.46 2dvhA29 PRO 28 HG2 0.03 -0.03 0.13 -0.04 2.03 2.12 2dvhA29 PRO 28 HG3 0.04 0.12 0.17 -0.04 2.03 2.32 2dvhA29 PRO 28 HD2 0.03 0.02 0.22 -0.04 3.68 3.92 2dvhA29 PRO 28 HD3 0.04 0.14 0.31 -0.04 3.65 4.09 2dvhA29 VAL 29 H 0.17 0.31 0.25 -0.55 8.24 8.42 2dvhA29 VAL 29 HA 0.06 0.03 0.47 -0.75 4.13 3.94 2dvhA29 VAL 29 HB 0.17 -0.01 0.19 -0.04 2.12 2.43 2dvhA29 VAL 29 HG13 -0.03 -0.01 -0.06 -0.04 0.97 0.83 2dvhA29 VAL 29 HG23 0.03 -0.01 -0.00 -0.04 0.95 0.93 2dvhA29 LYS 30 H 0.06 0.51 -0.02 -0.55 8.42 8.42 2dvhA29 LYS 30 HA -0.02 -0.05 0.25 -0.75 4.32 3.74 2dvhA29 LYS 30 HB2 0.03 0.12 -0.10 -0.04 1.87 1.87 2dvhA29 LYS 30 HB3 0.02 -0.04 0.02 -0.04 1.79 1.75 2dvhA29 LYS 30 HG2 0.01 -0.06 -0.02 -0.04 1.46 1.34 2dvhA29 LYS 30 HG3 -0.01 -0.03 -0.24 -0.04 1.46 1.14 2dvhA29 LYS 30 HD2 -0.02 0.08 0.06 -0.04 1.69 1.76 2dvhA29 LYS 30 HD3 0.00 -0.07 0.05 -0.04 1.68 1.62 2dvhA29 LYS 30 HE2 -0.02 -0.03 0.00 -0.04 2.99 2.90 2dvhA29 LYS 30 HE3 -0.01 -0.07 -0.04 -0.04 2.99 2.83 2dvhA29 GLY 31 H -0.06 -0.09 0.20 -0.55 8.43 7.94 2dvhA29 GLY 31 HA2 -0.05 -0.00 0.34 -0.51 4.01 3.78 2dvhA29 GLY 31 HA3 -0.03 -0.04 0.32 -0.51 4.01 3.75 2dvhA29 GLN 32 H -0.01 0.65 -0.32 -0.55 8.47 8.24 2dvhA29 GLN 32 HA -0.01 0.07 0.68 -0.75 4.36 4.36 2dvhA29 GLN 32 HB2 0.00 -0.16 0.10 -0.04 2.15 2.06 2dvhA29 GLN 32 HB3 0.01 0.35 -0.00 -0.04 2.02 2.34 2dvhA29 GLN 32 HG2 0.01 0.08 -0.06 -0.04 2.40 2.39 2dvhA29 GLN 32 HG3 -0.00 -0.16 -0.16 -0.04 2.39 2.03 2dvhA29 GLN 32 HE21 0.05 0.62 -0.44 -0.04 6.97 7.16 2dvhA29 GLN 32 HE22 0.07 -0.06 -0.27 -0.04 7.69 7.40 2dvhA29 GLY 33 H -0.01 0.07 0.14 -0.55 8.43 8.09 2dvhA29 GLY 33 HA2 -0.01 0.18 0.29 -0.51 4.01 3.95 2dvhA29 GLY 33 HA3 -0.01 -0.08 0.36 -0.51 4.01 3.77 2dvhA29 ALA 34 H -0.01 0.29 0.19 -0.55 8.40 8.33 2dvhA29 ALA 34 HA 0.02 0.16 0.31 -0.75 4.34 4.07 2dvhA29 ALA 34 HB3 -0.00 0.04 0.04 -0.04 1.41 1.44 2dvhA29 GLU 35 H 0.01 0.09 -0.27 -0.55 8.60 7.88 2dvhA29 GLU 35 HA 0.06 0.09 0.39 -0.75 4.29 4.07 2dvhA29 GLU 35 HB2 0.00 -0.06 0.07 -0.04 2.09 2.06 2dvhA29 GLU 35 HB3 0.01 0.06 -0.03 -0.04 1.99 2.00 2dvhA29 GLU 35 HG2 0.00 0.06 0.02 -0.04 2.34 2.38 2dvhA29 GLU 35 HG3 0.01 0.04 0.02 -0.04 2.34 2.36 2dvhA29 GLU 36 H -0.01 0.09 -0.19 -0.55 8.60 7.95 2dvhA29 GLU 36 HA -0.06 0.04 0.34 -0.75 4.29 3.85 2dvhA29 GLU 36 HB2 -0.02 0.18 0.13 -0.04 2.09 2.34 2dvhA29 GLU 36 HB3 -0.05 0.04 0.01 -0.04 1.99 1.95 2dvhA29 GLU 36 HG2 -0.04 0.03 0.05 -0.04 2.34 2.34 2dvhA29 GLU 36 HG3 -0.02 -0.09 0.10 -0.04 2.34 2.29 2dvhA29 LEU 37 H -0.00 0.74 -0.15 -0.55 8.37 8.42 2dvhA29 LEU 37 HA -0.01 -0.00 0.25 -0.75 4.35 3.84 2dvhA29 LEU 37 HB2 0.04 0.02 0.08 -0.04 1.64 1.74 2dvhA29 LEU 37 HB3 0.04 -0.06 -0.04 -0.04 1.64 1.53 2dvhA29 LEU 37 HG 0.00 -0.03 -0.20 -0.04 1.64 1.37 2dvhA29 LEU 37 HD13 -0.01 0.03 -0.36 -0.04 0.93 0.54 2dvhA29 LEU 37 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.78 2dvhA29 TYR 38 H 0.12 0.71 -0.15 -0.55 8.29 8.42 2dvhA29 TYR 38 HA -0.01 0.01 0.42 -0.75 4.56 4.23 2dvhA29 TYR 38 HB2 -0.01 0.01 0.14 -0.04 3.06 3.16 2dvhA29 TYR 38 HB3 -0.02 0.08 0.18 -0.04 2.98 3.17 2dvhA29 TYR 38 HD2 -0.01 0.05 -0.12 -0.04 7.15 7.03 2dvhA29 TYR 38 HE2 -0.00 -0.02 -0.10 -0.04 6.85 6.69 2dvhA29 LYS 39 H -0.02 0.68 -0.06 -0.55 8.42 8.47 2dvhA29 LYS 39 HA -0.29 -0.01 0.35 -0.75 4.32 3.61 2dvhA29 LYS 39 HB2 -0.05 0.09 0.13 -0.04 1.87 2.00 2dvhA29 LYS 39 HB3 -0.15 0.04 0.14 -0.04 1.79 1.78 2dvhA29 LYS 39 HG2 -0.16 -0.02 -0.12 -0.04 1.46 1.12 2dvhA29 LYS 39 HG3 -0.10 -0.03 0.02 -0.04 1.46 1.32 2dvhA29 LYS 39 HD2 -0.05 -0.01 -0.03 -0.04 1.69 1.56 2dvhA29 LYS 39 HD3 -0.10 -0.01 -0.04 -0.04 1.68 1.49 2dvhA29 LYS 39 HE2 -0.05 -0.01 -0.03 -0.04 2.99 2.86 2dvhA29 LYS 39 HE3 -0.08 0.01 -0.04 -0.04 2.99 2.84 2dvhA29 LYS 40 H -0.22 0.77 -0.06 -0.55 8.42 8.36 2dvhA29 LYS 40 HA -0.58 -0.01 0.40 -0.75 4.32 3.37 2dvhA29 LYS 40 HB2 -0.20 0.12 0.08 -0.04 1.87 1.83 2dvhA29 LYS 40 HB3 -0.44 -0.07 -0.03 -0.04 1.79 1.21 2dvhA29 LYS 40 HG2 -0.31 0.11 0.06 -0.04 1.46 1.28 2dvhA29 LYS 40 HG3 -0.28 -0.04 -0.07 -0.04 1.46 1.03 2dvhA29 LYS 40 HD2 -1.88 -0.05 -0.01 -0.04 1.69 -0.29 2dvhA29 LYS 40 HD3 -0.87 -0.01 -0.05 -0.04 1.68 0.71 2dvhA29 LYS 40 HE2 -0.52 -0.00 -0.02 -0.04 2.99 2.41 2dvhA29 LYS 40 HE3 -0.30 -0.00 -0.02 -0.04 2.99 2.63 2dvhA29 MET 41 H -0.13 0.76 -0.06 -0.55 8.47 8.49 2dvhA29 MET 41 HA 0.14 -0.01 0.40 -0.75 4.52 4.30 2dvhA29 MET 41 HB2 0.11 -0.07 0.09 -0.04 2.15 2.24 2dvhA29 MET 41 HB3 0.06 0.06 0.11 -0.04 2.03 2.22 2dvhA29 MET 41 HG2 0.09 -0.07 0.00 -0.04 2.63 2.62 2dvhA29 MET 41 HG3 -0.07 0.13 0.17 -0.04 2.56 2.75 2dvhA29 MET 41 HE3 0.09 0.00 0.03 -0.04 2.10 2.19 2dvhA29 LYS 42 H -0.29 0.75 -0.10 -0.55 8.42 8.22 2dvhA29 LYS 42 HA -0.12 0.01 0.43 -0.75 4.32 3.89 2dvhA29 LYS 42 HB2 -0.80 0.14 0.11 -0.04 1.87 1.28 2dvhA29 LYS 42 HB3 -0.33 0.07 0.06 -0.04 1.79 1.54 2dvhA29 LYS 42 HG2 -0.18 -0.04 0.02 -0.04 1.46 1.23 2dvhA29 LYS 42 HG3 -0.27 -0.03 -0.02 -0.04 1.46 1.09 2dvhA29 LYS 42 HD2 -0.09 0.02 -0.13 -0.04 1.69 1.45 2dvhA29 LYS 42 HD3 -0.06 -0.05 0.05 -0.04 1.68 1.59 2dvhA29 LYS 42 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2dvhA29 LYS 42 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.91 2dvhA29 GLY 43 H -0.19 0.55 -0.29 -0.55 8.43 7.95 2dvhA29 GLY 43 HA2 -0.04 -0.07 0.33 -0.51 4.01 3.72 2dvhA29 GLY 43 HA3 -0.10 0.09 0.27 -0.51 4.01 3.76 2dvhA29 TYR 44 H -0.02 0.57 -0.14 -0.55 8.29 8.15 2dvhA29 TYR 44 HA 0.06 0.15 0.46 -0.75 4.56 4.48 2dvhA29 TYR 44 HB2 0.05 0.11 0.16 -0.04 3.06 3.34 2dvhA29 TYR 44 HB3 0.04 -0.04 -0.06 -0.04 2.98 2.88 2dvhA29 TYR 44 HD2 0.06 0.14 -0.10 -0.04 7.15 7.21 2dvhA29 TYR 44 HE2 0.04 -0.12 -0.15 -0.04 6.85 6.57 2dvhA29 ALA 45 H 0.14 0.56 -0.05 -0.55 8.40 8.50 2dvhA29 ALA 45 HA 0.07 0.01 0.30 -0.75 4.34 3.96 2dvhA29 ALA 45 HB3 0.04 -0.01 0.03 -0.04 1.41 1.43 2dvhA29 ASP 46 H 0.03 0.66 -0.14 -0.55 8.40 8.40 2dvhA29 ASP 46 HA 0.02 -0.00 0.46 -0.75 4.63 4.36 2dvhA29 ASP 46 HB2 -0.00 -0.05 0.07 -0.04 2.71 2.68 2dvhA29 ASP 46 HB3 0.00 -0.02 0.14 -0.04 2.70 2.78 2dvhA29 GLY 47 H 0.05 0.43 0.08 -0.55 8.43 8.44 2dvhA29 GLY 47 HA2 0.07 0.10 0.38 -0.51 4.01 4.05 2dvhA29 GLY 47 HA3 0.04 0.08 0.80 -0.51 4.01 4.42 2dvhA29 SER 48 H 0.04 0.43 0.34 -0.55 8.46 8.72 2dvhA29 SER 48 HA 0.03 0.14 0.71 -0.75 4.49 4.62 2dvhA29 SER 48 HB2 0.02 -0.05 0.05 -0.04 3.95 3.93 2dvhA29 SER 48 HB3 0.01 -0.00 0.07 -0.04 3.93 3.97 2dvhA29 TYR 49 H 0.09 0.38 -0.13 -0.55 8.29 8.09 2dvhA29 TYR 49 HA -0.05 0.11 0.55 -0.75 4.56 4.42 2dvhA29 TYR 49 HB2 -0.16 0.06 -0.21 -0.04 3.06 2.71 2dvhA29 TYR 49 HB3 -0.35 -0.00 -0.17 -0.04 2.98 2.42 2dvhA29 TYR 49 HD2 -0.70 0.11 -0.02 -0.04 7.15 6.50 2dvhA29 TYR 49 HE2 -0.09 0.02 -0.02 -0.04 6.85 6.73 2dvhA29 GLY 50 H -1.28 0.10 -0.02 -0.55 8.43 6.68 2dvhA29 GLY 50 HA2 -0.25 -0.04 0.28 -0.51 4.01 3.49 2dvhA29 GLY 50 HA3 0.14 0.19 0.37 -0.51 4.01 4.21 2dvhA29 GLY 51 H -0.18 0.14 0.06 -0.55 8.43 7.91 2dvhA29 GLY 51 HA2 -0.08 0.13 0.30 -0.51 4.01 3.85 2dvhA29 GLY 51 HA3 -0.06 0.05 0.31 -0.51 4.01 3.80 2dvhA29 GLU 52 H -0.04 0.01 -0.27 -0.55 8.60 7.75 2dvhA29 GLU 52 HA -0.02 0.29 0.74 -0.75 4.29 4.54 2dvhA29 GLU 52 HB2 -0.02 -0.01 0.21 -0.04 2.09 2.23 2dvhA29 GLU 52 HB3 -0.02 0.10 0.05 -0.04 1.99 2.08 2dvhA29 GLU 52 HG2 -0.02 0.06 0.03 -0.04 2.34 2.36 2dvhA29 GLU 52 HG3 -0.03 0.01 -0.02 -0.04 2.34 2.26 2dvhA29 ARG 53 H -0.01 0.71 -0.59 -0.55 8.46 8.01 2dvhA29 ARG 53 HA 0.06 0.36 0.39 -0.75 4.34 4.39 2dvhA29 ARG 53 HB2 0.00 0.05 -0.23 -0.04 1.90 1.68 2dvhA29 ARG 53 HB3 -0.02 -0.07 0.06 -0.04 1.80 1.73 2dvhA29 ARG 53 HG2 0.01 -0.04 -0.05 -0.04 1.67 1.54 2dvhA29 ARG 53 HG3 0.04 -0.03 0.03 -0.04 1.67 1.67 2dvhA29 ARG 53 HD2 0.05 0.09 0.08 -0.04 3.22 3.40 2dvhA29 ARG 53 HD3 0.02 -0.03 0.01 -0.04 3.22 3.18 2dvhA29 LYS 54 H -0.05 0.54 -0.66 -0.55 8.42 7.70 2dvhA29 LYS 54 HA -0.11 0.03 0.23 -0.75 4.32 3.73 2dvhA29 LYS 54 HB2 -0.66 0.26 0.11 -0.04 1.87 1.53 2dvhA29 LYS 54 HB3 -0.29 -0.05 0.15 -0.04 1.79 1.56 2dvhA29 LYS 54 HG2 -0.05 0.03 -0.05 -0.04 1.46 1.35 2dvhA29 LYS 54 HG3 0.00 -0.16 -0.34 -0.04 1.46 0.93 2dvhA29 LYS 54 HD2 0.16 0.05 -0.07 -0.04 1.69 1.80 2dvhA29 LYS 54 HD3 0.00 0.03 -0.04 -0.04 1.68 1.63 2dvhA29 LYS 54 HE2 0.02 -0.16 -0.02 -0.04 2.99 2.80 2dvhA29 LYS 54 HE3 0.10 0.08 -0.02 -0.04 2.99 3.11 2dvhA29 ALA 55 H -0.07 0.26 0.06 -0.55 8.40 8.11 2dvhA29 ALA 55 HA -0.05 0.14 0.22 -0.75 4.34 3.90 2dvhA29 ALA 55 HB3 -0.03 0.04 0.08 -0.04 1.41 1.46 2dvhA29 MET 56 H -0.06 0.11 -0.04 -0.55 8.47 7.93 2dvhA29 MET 56 HA -0.04 0.09 0.45 -0.75 4.52 4.27 2dvhA29 MET 56 HB2 -0.05 -0.03 0.11 -0.04 2.15 2.14 2dvhA29 MET 56 HB3 -0.03 0.05 0.02 -0.04 2.03 2.02 2dvhA29 MET 56 HG2 -0.03 0.05 0.04 -0.04 2.63 2.65 2dvhA29 MET 56 HG3 -0.04 -0.06 0.06 -0.04 2.56 2.49 2dvhA29 MET 56 HE3 -0.02 0.01 0.00 -0.04 2.10 2.05 2dvhA29 MET 57 H -0.11 0.29 0.00 -0.55 8.47 8.10 2dvhA29 MET 57 HA -0.05 0.02 0.44 -0.75 4.52 4.17 2dvhA29 MET 57 HB2 -0.08 -0.06 0.10 -0.04 2.15 2.06 2dvhA29 MET 57 HB3 -0.31 0.17 0.18 -0.04 2.03 2.03 2dvhA29 MET 57 HG2 -0.34 0.06 -0.17 -0.04 2.63 2.13 2dvhA29 MET 57 HG3 -0.02 -0.04 0.03 -0.04 2.56 2.48 2dvhA29 MET 57 HE3 -0.33 0.00 -0.02 -0.04 2.10 1.71 2dvhA29 THR 58 H -0.18 0.46 -0.42 -0.55 8.28 7.59 2dvhA29 THR 58 HA -0.04 0.01 0.20 -0.75 4.39 3.81 2dvhA29 THR 58 HB -0.03 0.07 -0.07 -0.04 4.32 4.24 2dvhA29 THR 58 HG23 0.04 0.02 -0.14 -0.04 1.22 1.10 2dvhA29 ASN 59 H -0.04 0.65 -0.17 -0.55 8.53 8.42 2dvhA29 ASN 59 HA -0.00 0.03 0.34 -0.75 4.76 4.37 2dvhA29 ASN 59 HB2 -0.02 0.02 0.11 -0.04 2.88 2.95 2dvhA29 ASN 59 HB3 -0.02 0.09 0.12 -0.04 2.79 2.94 2dvhA29 ASN 59 HD21 -0.00 -0.00 -0.09 -0.04 7.03 6.89 2dvhA29 ASN 59 HD22 -0.00 -0.02 -0.04 -0.04 7.74 7.63 2dvhA29 ALA 60 H -0.02 0.46 -0.23 -0.55 8.40 8.07 2dvhA29 ALA 60 HA -0.00 0.00 0.40 -0.75 4.34 3.99 2dvhA29 ALA 60 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 2dvhA29 VAL 61 H 0.02 0.64 -0.03 -0.55 8.24 8.32 2dvhA29 VAL 61 HA 0.05 -0.04 0.39 -0.75 4.13 3.77 2dvhA29 VAL 61 HB 0.08 -0.05 0.05 -0.04 2.12 2.17 2dvhA29 VAL 61 HG13 0.10 -0.00 0.02 -0.04 0.97 1.05 2dvhA29 VAL 61 HG23 0.11 0.06 0.04 -0.04 0.95 1.12 2dvhA29 LYS 62 H 0.03 0.69 -0.15 -0.55 8.42 8.44 2dvhA29 LYS 62 HA 0.03 0.00 0.38 -0.75 4.32 3.98 2dvhA29 LYS 62 HB2 0.03 0.09 0.09 -0.04 1.87 2.04 2dvhA29 LYS 62 HB3 0.01 0.01 0.09 -0.04 1.79 1.86 2dvhA29 LYS 62 HG2 0.02 -0.06 -0.06 -0.04 1.46 1.31 2dvhA29 LYS 62 HG3 0.02 0.02 0.10 -0.04 1.46 1.56 2dvhA29 LYS 62 HD2 0.01 -0.07 -0.04 -0.04 1.69 1.54 2dvhA29 LYS 62 HD3 0.01 -0.08 -0.00 -0.04 1.68 1.58 2dvhA29 LYS 62 HE2 0.02 0.16 0.09 -0.04 2.99 3.23 2dvhA29 LYS 62 HE3 0.03 0.03 -0.00 -0.04 2.99 3.01 2dvhA29 LYS 63 H 0.02 0.43 -0.38 -0.55 8.42 7.94 2dvhA29 LYS 63 HA 0.01 0.02 0.55 -0.75 4.32 4.15 2dvhA29 LYS 63 HB2 0.01 0.24 0.16 -0.04 1.87 2.24 2dvhA29 LYS 63 HB3 0.01 -0.11 0.04 -0.04 1.79 1.69 2dvhA29 LYS 63 HG2 0.00 -0.06 0.02 -0.04 1.46 1.38 2dvhA29 LYS 63 HG3 0.01 -0.07 0.07 -0.04 1.46 1.42 2dvhA29 LYS 63 HD2 0.01 0.02 -0.16 -0.04 1.69 1.52 2dvhA29 LYS 63 HD3 0.00 0.20 -0.00 -0.04 1.68 1.84 2dvhA29 LYS 63 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 2dvhA29 LYS 63 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.90 2dvhA29 ALA 64 H 0.03 0.57 -0.45 -0.55 8.40 8.00 2dvhA29 ALA 64 HA 0.02 -0.08 0.61 -0.75 4.34 4.14 2dvhA29 ALA 64 HB3 0.04 -0.02 0.04 -0.04 1.41 1.43 2dvhA29 SER 65 H 0.02 0.01 0.19 -0.55 8.46 8.13 2dvhA29 SER 65 HA 0.03 0.27 0.58 -0.75 4.49 4.61 2dvhA29 SER 65 HB2 0.02 -0.07 0.16 -0.04 3.95 4.02 2dvhA29 SER 65 HB3 0.02 0.17 0.13 -0.04 3.93 4.20 2dvhA29 ASP 66 H 0.03 0.22 0.16 -0.55 8.40 8.26 2dvhA29 ASP 66 HA 0.08 0.14 0.32 -0.75 4.63 4.42 2dvhA29 ASP 66 HB2 0.06 0.05 0.07 -0.04 2.71 2.85 2dvhA29 ASP 66 HB3 0.04 0.09 0.16 -0.04 2.70 2.95 2dvhA29 GLU 67 H 0.02 0.11 -0.16 -0.55 8.60 8.03 2dvhA29 GLU 67 HA 0.00 0.10 0.41 -0.75 4.29 4.05 2dvhA29 GLU 67 HB2 0.01 -0.03 0.07 -0.04 2.09 2.10 2dvhA29 GLU 67 HB3 0.00 0.04 0.02 -0.04 1.99 2.02 2dvhA29 GLU 67 HG2 0.01 -0.04 0.06 -0.04 2.34 2.33 2dvhA29 GLU 67 HG3 0.00 0.07 0.03 -0.04 2.34 2.40 2dvhA29 GLU 68 H 0.03 0.14 -0.24 -0.55 8.60 7.98 2dvhA29 GLU 68 HA 0.02 -0.08 0.47 -0.75 4.29 3.95 2dvhA29 GLU 68 HB2 0.03 0.13 0.13 -0.04 2.09 2.35 2dvhA29 GLU 68 HB3 0.03 0.04 0.09 -0.04 1.99 2.10 2dvhA29 GLU 68 HG2 0.01 -0.05 0.10 -0.04 2.34 2.36 2dvhA29 GLU 68 HG3 0.01 0.11 0.12 -0.04 2.34 2.54 2dvhA29 LEU 69 H 0.07 0.66 -0.24 -0.55 8.37 8.31 2dvhA29 LEU 69 HA 0.11 0.04 0.36 -0.75 4.35 4.11 2dvhA29 LEU 69 HB2 0.21 0.08 0.12 -0.04 1.64 2.02 2dvhA29 LEU 69 HB3 0.20 -0.03 -0.03 -0.04 1.64 1.73 2dvhA29 LEU 69 HG 0.07 0.13 -0.34 -0.04 1.64 1.46 2dvhA29 LEU 69 HD13 0.06 -0.02 -0.05 -0.04 0.93 0.88 2dvhA29 LEU 69 HD23 0.05 0.03 -0.06 -0.04 0.89 0.88 2dvhA29 LYS 70 H 0.11 0.56 -0.11 -0.55 8.42 8.42 2dvhA29 LYS 70 HA -0.02 0.01 0.40 -0.75 4.32 3.95 2dvhA29 LYS 70 HB2 -0.05 0.10 0.17 -0.04 1.87 2.05 2dvhA29 LYS 70 HB3 -0.16 -0.04 0.02 -0.04 1.79 1.56 2dvhA29 LYS 70 HG2 -0.56 -0.03 0.02 -0.04 1.46 0.85 2dvhA29 LYS 70 HG3 -0.02 0.12 0.10 -0.04 1.46 1.61 2dvhA29 LYS 70 HD2 -0.05 -0.04 -0.07 -0.04 1.69 1.49 2dvhA29 LYS 70 HD3 -0.13 -0.02 -0.02 -0.04 1.68 1.47 2dvhA29 LYS 70 HE2 -0.09 0.01 -0.03 -0.04 2.99 2.83 2dvhA29 LYS 70 HE3 0.01 0.00 -0.09 -0.04 2.99 2.88 2dvhA29 ALA 71 H 0.03 0.66 -0.07 -0.55 8.40 8.48 2dvhA29 ALA 71 HA 0.02 0.01 0.32 -0.75 4.34 3.94 2dvhA29 ALA 71 HB3 0.01 0.01 -0.07 -0.04 1.41 1.31 2dvhA29 LEU 72 H 0.08 0.65 -0.25 -0.55 8.37 8.30 2dvhA29 LEU 72 HA 0.11 -0.05 0.44 -0.75 4.35 4.09 2dvhA29 LEU 72 HB2 0.10 0.26 0.21 -0.04 1.64 2.16 2dvhA29 LEU 72 HB3 0.11 0.00 0.00 -0.04 1.64 1.72 2dvhA29 LEU 72 HG 0.08 -0.08 0.11 -0.04 1.64 1.71 2dvhA29 LEU 72 HD13 0.08 0.00 -0.07 -0.04 0.93 0.91 2dvhA29 LEU 72 HD23 0.21 -0.03 -0.04 -0.04 0.89 1.00 2dvhA29 ALA 73 H 0.12 0.43 -0.12 -0.55 8.40 8.28 2dvhA29 ALA 73 HA 0.06 -0.01 0.31 -0.75 4.34 3.95 2dvhA29 ALA 73 HB3 0.14 0.06 0.07 -0.04 1.41 1.63 2dvhA29 ASP 74 H 0.05 0.65 -0.06 -0.55 8.40 8.49 2dvhA29 ASP 74 HA 0.00 -0.04 0.35 -0.75 4.63 4.19 2dvhA29 ASP 74 HB2 -0.00 -0.02 0.04 -0.04 2.71 2.69 2dvhA29 ASP 74 HB3 0.04 0.05 0.11 -0.04 2.70 2.85 2dvhA29 TYR 75 H 0.14 0.64 -0.20 -0.55 8.29 8.32 2dvhA29 TYR 75 HA -0.07 0.03 0.35 -0.75 4.56 4.12 2dvhA29 TYR 75 HB2 -0.03 0.02 0.13 -0.04 3.06 3.14 2dvhA29 TYR 75 HB3 -0.08 0.06 0.13 -0.04 2.98 3.05 2dvhA29 TYR 75 HD2 -0.17 -0.00 -0.07 -0.04 7.15 6.87 2dvhA29 TYR 75 HE2 -0.04 0.00 -0.03 -0.04 6.85 6.75 2dvhA29 MET 76 H 0.01 0.71 -0.03 -0.55 8.47 8.61 2dvhA29 MET 76 HA -0.38 -0.03 0.32 -0.75 4.52 3.68 2dvhA29 MET 76 HB2 -0.02 0.11 0.10 -0.04 2.15 2.31 2dvhA29 MET 76 HB3 -0.07 -0.02 -0.02 -0.04 2.03 1.88 2dvhA29 MET 76 HG2 -0.36 -0.04 -0.01 -0.04 2.63 2.17 2dvhA29 MET 76 HG3 -0.04 0.04 0.01 -0.04 2.56 2.53 2dvhA29 MET 76 HE3 0.10 -0.02 -0.25 -0.04 2.10 1.89 2dvhA29 SER 77 H -0.06 0.57 -0.37 -0.55 8.46 8.06 2dvhA29 SER 77 HA -0.06 0.17 0.52 -0.75 4.49 4.36 2dvhA29 SER 77 HB2 -0.02 0.02 0.04 -0.04 3.95 3.95 2dvhA29 SER 77 HB3 -0.03 0.05 0.09 -0.04 3.93 3.99 2dvhA29 LYS 78 H -0.20 0.48 -0.77 -0.55 8.42 7.37 2dvhA29 LYS 78 HA -0.10 0.05 0.67 -0.75 4.32 4.17 2dvhA29 LYS 78 HB2 -0.07 0.02 -0.17 -0.04 1.87 1.61 2dvhA29 LYS 78 HB3 -0.16 0.11 0.15 -0.04 1.79 1.84 2dvhA29 LYS 78 HG2 -0.10 -0.03 0.15 -0.04 1.46 1.44 2dvhA29 LYS 78 HG3 -0.07 -0.02 0.10 -0.04 1.46 1.43 2dvhA29 LYS 78 HD2 -0.02 -0.05 0.02 -0.04 1.69 1.60 2dvhA29 LYS 78 HD3 -0.03 -0.01 0.00 -0.04 1.68 1.60 2dvhA29 LYS 78 HE2 0.02 -0.00 0.01 -0.04 2.99 2.97 2dvhA29 LYS 78 HE3 0.02 -0.07 -0.02 -0.04 2.99 2.88 2dvhA29 LEU 79 H -0.17 0.13 -0.13 -0.55 8.37 7.65 2dvhA29 LEU 79 HA -0.21 0.12 0.46 -0.75 4.35 3.97 2dvhA29 LEU 79 HB2 -0.39 0.13 -0.02 -0.04 1.64 1.32 2dvhA29 LEU 79 HB3 -0.26 -0.08 -0.02 -0.04 1.64 1.24 2dvhA29 LEU 79 HG -0.96 0.13 -0.22 -0.04 1.64 0.55 2dvhA29 LEU 79 HD13 -0.83 -0.02 -0.06 -0.04 0.93 -0.03 2dvhA29 LEU 79 HD23 -0.24 -0.02 0.03 -0.04 0.89 0.62