============================================================================= 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 6.209 -2.006 -3.531 -99.200 -91.000 HIS 14 0.900 3.985 4.057 -1.276 -99.200 -91.000 TYR 38 0.840 -5.173 -8.383 5.537 -99.200 -91.000 TYR 44 0.840 -5.219 3.708 2.053 -99.200 -91.000 TYR 49 0.840 -6.017 4.266 6.647 -99.200 -91.000 TYR 75 0.840 7.596 -7.663 -2.092 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dvhA16 ALA 1 HA -0.03 -0.03 0.19 -0.75 4.34 3.71 2dvhA16 ALA 1 HB3 -0.03 -0.00 0.06 -0.04 1.41 1.40 2dvhA16 ASP 2 H -0.03 0.11 0.10 -0.55 8.40 8.03 2dvhA16 ASP 2 HA -0.03 0.04 0.42 -0.75 4.63 4.31 2dvhA16 ASP 2 HB2 -0.01 0.05 0.12 -0.04 2.71 2.82 2dvhA16 ASP 2 HB3 -0.01 0.05 0.07 -0.04 2.70 2.76 2dvhA16 GLY 3 H -0.01 0.12 0.08 -0.55 8.43 8.07 2dvhA16 GLY 3 HA2 0.03 0.03 0.25 -0.51 4.01 3.81 2dvhA16 GLY 3 HA3 0.00 0.29 0.19 -0.51 4.01 3.98 2dvhA16 ALA 4 H -0.28 0.73 -0.27 -0.55 8.40 8.03 2dvhA16 ALA 4 HA -0.75 0.01 0.35 -0.75 4.34 3.20 2dvhA16 ALA 4 HB3 -0.59 0.07 0.04 -0.04 1.41 0.89 2dvhA16 ALA 5 H -0.12 0.67 -0.10 -0.55 8.40 8.31 2dvhA16 ALA 5 HA -0.05 0.07 0.33 -0.75 4.34 3.94 2dvhA16 ALA 5 HB3 -0.03 -0.01 -0.02 -0.04 1.41 1.31 2dvhA16 LEU 6 H -0.02 -0.01 -0.37 -0.55 8.37 7.44 2dvhA16 LEU 6 HA 0.00 0.08 0.43 -0.75 4.35 4.10 2dvhA16 LEU 6 HB2 0.05 0.11 0.14 -0.04 1.64 1.90 2dvhA16 LEU 6 HB3 0.05 0.04 -0.02 -0.04 1.64 1.67 2dvhA16 LEU 6 HG 0.02 0.08 0.02 -0.04 1.64 1.71 2dvhA16 LEU 6 HD13 0.01 -0.07 0.03 -0.04 0.93 0.85 2dvhA16 LEU 6 HD23 0.04 0.00 -0.01 -0.04 0.89 0.89 2dvhA16 TYR 7 H 0.10 0.60 -0.05 -0.55 8.29 8.40 2dvhA16 TYR 7 HA 0.04 -0.06 0.29 -0.75 4.56 4.07 2dvhA16 TYR 7 HB2 0.05 0.07 0.10 -0.04 3.06 3.24 2dvhA16 TYR 7 HB3 -0.03 0.13 0.11 -0.04 2.98 3.15 2dvhA16 TYR 7 HD2 0.14 0.02 -0.05 -0.04 7.15 7.21 2dvhA16 TYR 7 HE2 0.03 0.14 -0.03 -0.04 6.85 6.96 2dvhA16 LYS 8 H -0.02 0.62 -0.28 -0.55 8.42 8.18 2dvhA16 LYS 8 HA -0.10 -0.02 0.36 -0.75 4.32 3.80 2dvhA16 LYS 8 HB2 -0.04 0.22 0.08 -0.04 1.87 2.09 2dvhA16 LYS 8 HB3 -0.04 -0.06 0.01 -0.04 1.79 1.66 2dvhA16 LYS 8 HG2 -0.01 -0.07 0.03 -0.04 1.46 1.37 2dvhA16 LYS 8 HG3 -0.03 0.21 0.01 -0.04 1.46 1.61 2dvhA16 LYS 8 HD2 -0.03 0.05 0.04 -0.04 1.69 1.72 2dvhA16 LYS 8 HD3 -0.02 -0.05 0.00 -0.04 1.68 1.58 2dvhA16 LYS 8 HE2 -0.04 0.01 -0.11 -0.04 2.99 2.81 2dvhA16 LYS 8 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.88 2dvhA16 SER 9 H -0.08 0.60 -0.27 -0.55 8.46 8.16 2dvhA16 SER 9 HA -0.06 0.04 0.48 -0.75 4.49 4.19 2dvhA16 SER 9 HB2 -0.04 -0.00 0.08 -0.04 3.95 3.95 2dvhA16 SER 9 HB3 -0.03 -0.05 0.08 -0.04 3.93 3.88 2dvhA16 CYS 10 H -0.19 0.37 -0.04 -0.55 8.50 8.09 2dvhA16 CYS 10 HA -0.02 0.01 0.33 -0.75 4.58 4.14 2dvhA16 CYS 10 HB2 -0.39 0.10 0.05 -0.04 2.97 2.70 2dvhA16 CYS 10 HB3 0.16 -0.06 0.07 -0.04 2.97 3.09 2dvhA16 ILE 11 H -0.49 0.62 -0.28 -0.55 8.25 7.54 2dvhA16 ILE 11 HA -0.17 0.04 0.28 -0.75 4.18 3.58 2dvhA16 ILE 11 HB -0.15 0.31 0.03 -0.04 1.89 2.03 2dvhA16 ILE 11 HG12 -0.05 0.07 -0.16 -0.04 1.49 1.31 2dvhA16 ILE 11 HG13 -0.70 0.11 -0.19 -0.04 1.21 0.38 2dvhA16 ILE 11 HG23 -0.01 -0.06 -0.24 -0.04 0.93 0.58 2dvhA16 ILE 11 HD13 0.06 -0.01 -0.04 -0.04 0.88 0.85 2dvhA16 GLY 12 H -0.10 0.48 -0.42 -0.55 8.43 7.86 2dvhA16 GLY 12 HA2 -0.03 -0.01 0.31 -0.51 4.01 3.77 2dvhA16 GLY 12 HA3 -0.04 0.09 0.29 -0.51 4.01 3.84 2dvhA16 CYS 13 H -0.04 0.47 -0.33 -0.55 8.50 8.06 2dvhA16 CYS 13 HA -0.07 0.12 0.82 -0.75 4.58 4.69 2dvhA16 CYS 13 HB2 -0.08 0.01 0.09 -0.04 2.97 2.94 2dvhA16 CYS 13 HB3 -0.31 0.01 0.02 -0.04 2.97 2.65 2dvhA16 HIS 14 H 0.09 0.55 0.19 -0.55 8.41 8.70 2dvhA16 HIS 14 HA 0.06 0.20 0.52 -0.75 4.63 4.65 2dvhA16 HIS 14 HB2 0.16 0.07 -0.02 -0.04 3.26 3.43 2dvhA16 HIS 14 HB3 0.19 -0.10 0.02 -0.04 3.20 3.27 2dvhA16 HIS 14 HD2 0.06 0.03 0.03 -0.04 6.97 7.05 2dvhA16 HIS 14 HE1 0.07 0.03 -0.06 -0.04 7.75 7.75 2dvhA16 GLY 15 H 0.07 0.55 -0.03 -0.55 8.43 8.48 2dvhA16 GLY 15 HA2 0.06 0.13 0.32 -0.51 4.01 4.01 2dvhA16 GLY 15 HA3 0.09 0.02 0.53 -0.51 4.01 4.14 2dvhA16 ALA 16 H 0.07 0.17 0.10 -0.55 8.40 8.19 2dvhA16 ALA 16 HA 0.15 0.08 0.33 -0.75 4.34 4.15 2dvhA16 ALA 16 HB3 0.07 0.02 0.10 -0.04 1.41 1.56 2dvhA16 ASP 17 H 0.08 0.06 -0.16 -0.55 8.40 7.84 2dvhA16 ASP 17 HA 0.03 0.21 0.66 -0.75 4.63 4.78 2dvhA16 ASP 17 HB2 0.03 -0.07 0.09 -0.04 2.71 2.72 2dvhA16 ASP 17 HB3 -0.00 0.30 0.14 -0.04 2.70 3.10 2dvhA16 GLY 18 H 0.21 0.51 -0.70 -0.55 8.43 7.90 2dvhA16 GLY 18 HA2 0.25 0.12 0.09 -0.51 4.01 3.96 2dvhA16 GLY 18 HA3 0.04 -0.10 0.18 -0.51 4.01 3.61 2dvhA16 SER 19 H 0.09 -0.06 -0.53 -0.55 8.46 7.41 2dvhA16 SER 19 HA 0.05 0.14 0.41 -0.75 4.49 4.34 2dvhA16 SER 19 HB2 0.05 -0.05 -0.10 -0.04 3.95 3.80 2dvhA16 SER 19 HB3 0.03 0.02 0.05 -0.04 3.93 3.99 2dvhA16 LYS 20 H 0.11 0.61 -0.01 -0.55 8.42 8.58 2dvhA16 LYS 20 HA 0.04 0.02 0.40 -0.75 4.32 4.03 2dvhA16 LYS 20 HB2 0.05 0.05 0.11 -0.04 1.87 2.03 2dvhA16 LYS 20 HB3 0.01 -0.02 -0.06 -0.04 1.79 1.69 2dvhA16 LYS 20 HG2 0.03 -0.01 -0.09 -0.04 1.46 1.35 2dvhA16 LYS 20 HG3 0.06 -0.08 -0.16 -0.04 1.46 1.24 2dvhA16 LYS 20 HD2 0.02 -0.08 -0.11 -0.04 1.69 1.48 2dvhA16 LYS 20 HD3 0.03 0.00 -0.42 -0.04 1.68 1.25 2dvhA16 LYS 20 HE2 -0.00 0.02 -0.05 -0.04 2.99 2.92 2dvhA16 LYS 20 HE3 -0.01 0.12 -0.01 -0.04 2.99 3.04 2dvhA16 ALA 21 H 0.04 0.22 0.18 -0.55 8.40 8.29 2dvhA16 ALA 21 HA 0.06 0.22 0.55 -0.75 4.34 4.42 2dvhA16 ALA 21 HB3 0.03 -0.01 0.11 -0.04 1.41 1.50 2dvhA16 ALA 22 H -0.01 0.62 -0.28 -0.55 8.40 8.19 2dvhA16 ALA 22 HA -0.02 0.08 0.33 -0.75 4.34 3.97 2dvhA16 ALA 22 HB3 -0.08 0.02 0.10 -0.04 1.41 1.40 2dvhA16 MET 23 H -0.09 0.14 0.10 -0.55 8.47 8.07 2dvhA16 MET 23 HA -0.03 -0.00 0.38 -0.75 4.52 4.11 2dvhA16 MET 23 HB2 -0.07 0.00 0.14 -0.04 2.15 2.18 2dvhA16 MET 23 HB3 -0.04 0.05 0.08 -0.04 2.03 2.08 2dvhA16 MET 23 HG2 -0.04 0.01 0.09 -0.04 2.63 2.65 2dvhA16 MET 23 HG3 -0.07 0.01 0.12 -0.04 2.56 2.58 2dvhA16 MET 23 HE3 -0.04 0.02 0.02 -0.04 2.10 2.05 2dvhA16 GLY 24 H -0.02 0.11 0.20 -0.55 8.43 8.17 2dvhA16 GLY 24 HA2 -0.01 0.01 0.32 -0.51 4.01 3.82 2dvhA16 GLY 24 HA3 -0.00 -0.03 0.29 -0.51 4.01 3.75 2dvhA16 SER 25 H -0.00 0.52 -0.39 -0.55 8.46 8.04 2dvhA16 SER 25 HA 0.01 0.29 0.16 -0.75 4.49 4.20 2dvhA16 SER 25 HB2 0.01 0.08 0.08 -0.04 3.95 4.08 2dvhA16 SER 25 HB3 0.02 -0.01 0.13 -0.04 3.93 4.03 2dvhA16 ALA 26 H 0.02 0.20 -0.56 -0.55 8.40 7.51 2dvhA16 ALA 26 HA 0.07 -0.03 0.20 -0.75 4.34 3.83 2dvhA16 ALA 26 HB3 0.09 0.01 -0.10 -0.04 1.41 1.37 2dvhA16 LYS 27 H 0.09 0.04 0.08 -0.55 8.42 8.07 2dvhA16 LYS 27 HA 0.06 0.13 0.46 -0.75 4.32 4.22 2dvhA16 LYS 27 HB2 0.09 -0.09 0.08 -0.04 1.87 1.90 2dvhA16 LYS 27 HB3 0.06 0.06 -0.05 -0.04 1.79 1.81 2dvhA16 LYS 27 HG2 0.06 0.01 0.08 -0.04 1.46 1.57 2dvhA16 LYS 27 HG3 0.07 -0.05 0.02 -0.04 1.46 1.46 2dvhA16 LYS 27 HD2 0.04 -0.01 -0.00 -0.04 1.69 1.67 2dvhA16 LYS 27 HD3 0.04 0.08 0.02 -0.04 1.68 1.78 2dvhA16 LYS 27 HE2 0.03 -0.01 0.00 -0.04 2.99 2.97 2dvhA16 LYS 27 HE3 0.03 0.05 0.00 -0.04 2.99 3.04 2dvhA16 PRO 28 HA 0.14 -0.01 0.04 -0.51 4.44 4.10 2dvhA16 PRO 28 HB2 0.06 0.03 0.09 -0.04 2.28 2.42 2dvhA16 PRO 28 HB3 0.07 0.06 -0.17 -0.04 2.02 1.94 2dvhA16 PRO 28 HG2 0.03 0.01 0.11 -0.04 2.03 2.14 2dvhA16 PRO 28 HG3 0.04 0.01 0.10 -0.04 2.03 2.14 2dvhA16 PRO 28 HD2 0.04 0.01 0.16 -0.04 3.68 3.84 2dvhA16 PRO 28 HD3 0.05 0.24 0.25 -0.04 3.65 4.15 2dvhA16 VAL 29 H 0.09 0.13 0.17 -0.55 8.24 8.08 2dvhA16 VAL 29 HA -0.03 -0.05 0.30 -0.75 4.13 3.60 2dvhA16 VAL 29 HB -0.09 0.09 0.14 -0.04 2.12 2.22 2dvhA16 VAL 29 HG13 -0.18 -0.04 -0.18 -0.04 0.97 0.53 2dvhA16 VAL 29 HG23 -0.47 -0.00 0.04 -0.04 0.95 0.47 2dvhA16 LYS 30 H -0.00 0.58 -0.33 -0.55 8.42 8.11 2dvhA16 LYS 30 HA -0.07 -0.14 0.20 -0.75 4.32 3.56 2dvhA16 LYS 30 HB2 0.01 0.10 -0.24 -0.04 1.87 1.69 2dvhA16 LYS 30 HB3 -0.00 0.09 0.01 -0.04 1.79 1.84 2dvhA16 LYS 30 HG2 -0.03 -0.07 -0.13 -0.04 1.46 1.19 2dvhA16 LYS 30 HG3 -0.03 0.12 -0.03 -0.04 1.46 1.48 2dvhA16 LYS 30 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 2dvhA16 LYS 30 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.59 2dvhA16 LYS 30 HE2 -0.00 -0.08 -0.01 -0.04 2.99 2.86 2dvhA16 LYS 30 HE3 -0.01 -0.05 -0.04 -0.04 2.99 2.85 2dvhA16 GLY 31 H -0.11 0.14 0.17 -0.55 8.43 8.08 2dvhA16 GLY 31 HA2 -0.09 0.01 0.38 -0.51 4.01 3.80 2dvhA16 GLY 31 HA3 -0.07 -0.01 0.30 -0.51 4.01 3.72 2dvhA16 GLN 32 H -0.04 0.62 -0.06 -0.55 8.47 8.45 2dvhA16 GLN 32 HA -0.01 0.13 0.37 -0.75 4.36 4.10 2dvhA16 GLN 32 HB2 -0.01 -0.18 -0.01 -0.04 2.15 1.91 2dvhA16 GLN 32 HB3 0.00 -0.01 -0.01 -0.04 2.02 1.96 2dvhA16 GLN 32 HG2 -0.01 0.15 0.06 -0.04 2.40 2.55 2dvhA16 GLN 32 HG3 0.02 -0.11 -0.08 -0.04 2.39 2.18 2dvhA16 GLN 32 HE21 0.06 -0.13 -0.13 -0.04 6.97 6.73 2dvhA16 GLN 32 HE22 0.07 0.30 -0.41 -0.04 7.69 7.61 2dvhA16 GLY 33 H -0.02 0.08 -0.17 -0.55 8.43 7.77 2dvhA16 GLY 33 HA2 -0.03 0.17 0.26 -0.51 4.01 3.90 2dvhA16 GLY 33 HA3 -0.01 0.10 0.56 -0.51 4.01 4.15 2dvhA16 ALA 34 H -0.03 0.32 0.12 -0.55 8.40 8.27 2dvhA16 ALA 34 HA -0.00 0.10 0.28 -0.75 4.34 3.96 2dvhA16 ALA 34 HB3 -0.03 0.05 0.02 -0.04 1.41 1.41 2dvhA16 GLU 35 H 0.00 0.11 -0.33 -0.55 8.60 7.83 2dvhA16 GLU 35 HA 0.07 0.07 0.38 -0.75 4.29 4.05 2dvhA16 GLU 35 HB2 0.01 0.06 -0.06 -0.04 2.09 2.06 2dvhA16 GLU 35 HB3 0.01 0.03 0.05 -0.04 1.99 2.05 2dvhA16 GLU 35 HG2 -0.00 -0.10 -0.00 -0.04 2.34 2.19 2dvhA16 GLU 35 HG3 -0.00 0.08 -0.00 -0.04 2.34 2.38 2dvhA16 GLU 36 H -0.00 0.15 -0.22 -0.55 8.60 7.98 2dvhA16 GLU 36 HA -0.04 0.04 0.31 -0.75 4.29 3.84 2dvhA16 GLU 36 HB2 -0.01 0.10 0.02 -0.04 2.09 2.15 2dvhA16 GLU 36 HB3 -0.01 0.03 -0.09 -0.04 1.99 1.87 2dvhA16 GLU 36 HG2 -0.01 -0.08 -0.02 -0.04 2.34 2.18 2dvhA16 GLU 36 HG3 -0.01 0.15 -0.12 -0.04 2.34 2.31 2dvhA16 LEU 37 H 0.01 0.66 -0.10 -0.55 8.37 8.39 2dvhA16 LEU 37 HA 0.02 0.02 0.31 -0.75 4.35 3.95 2dvhA16 LEU 37 HB2 0.02 0.05 0.09 -0.04 1.64 1.76 2dvhA16 LEU 37 HB3 0.03 -0.03 0.02 -0.04 1.64 1.62 2dvhA16 LEU 37 HG -0.01 -0.08 -0.03 -0.04 1.64 1.47 2dvhA16 LEU 37 HD13 -0.05 0.00 -0.31 -0.04 0.93 0.53 2dvhA16 LEU 37 HD23 -0.01 0.03 -0.03 -0.04 0.89 0.84 2dvhA16 TYR 38 H 0.14 0.69 -0.01 -0.55 8.29 8.56 2dvhA16 TYR 38 HA -0.01 -0.02 0.33 -0.75 4.56 4.11 2dvhA16 TYR 38 HB2 -0.02 0.09 0.16 -0.04 3.06 3.25 2dvhA16 TYR 38 HB3 -0.03 0.06 0.14 -0.04 2.98 3.11 2dvhA16 TYR 38 HD2 -0.01 0.02 -0.12 -0.04 7.15 7.00 2dvhA16 TYR 38 HE2 -0.00 -0.00 -0.06 -0.04 6.85 6.74 2dvhA16 LYS 39 H 0.00 0.60 -0.12 -0.55 8.42 8.35 2dvhA16 LYS 39 HA -0.30 -0.03 0.43 -0.75 4.32 3.66 2dvhA16 LYS 39 HB2 -0.13 0.15 0.18 -0.04 1.87 2.04 2dvhA16 LYS 39 HB3 -0.20 -0.06 0.01 -0.04 1.79 1.50 2dvhA16 LYS 39 HG2 -0.03 0.05 0.09 -0.04 1.46 1.53 2dvhA16 LYS 39 HG3 -0.06 -0.05 -0.03 -0.04 1.46 1.27 2dvhA16 LYS 39 HD2 -0.11 -0.00 0.01 -0.04 1.69 1.54 2dvhA16 LYS 39 HD3 -0.17 -0.04 0.02 -0.04 1.68 1.46 2dvhA16 LYS 39 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2dvhA16 LYS 39 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.90 2dvhA16 LYS 40 H -0.19 0.73 -0.03 -0.55 8.42 8.38 2dvhA16 LYS 40 HA -0.79 -0.02 0.53 -0.75 4.32 3.28 2dvhA16 LYS 40 HB2 -0.10 0.15 0.13 -0.04 1.87 2.01 2dvhA16 LYS 40 HB3 -0.13 -0.05 -0.03 -0.04 1.79 1.53 2dvhA16 LYS 40 HG2 -0.10 -0.02 -0.03 -0.04 1.46 1.27 2dvhA16 LYS 40 HG3 -1.24 -0.05 0.00 -0.04 1.46 0.13 2dvhA16 LYS 40 HD2 -0.28 -0.03 0.02 -0.04 1.69 1.36 2dvhA16 LYS 40 HD3 -0.11 -0.00 -0.10 -0.04 1.68 1.43 2dvhA16 LYS 40 HE2 -0.22 -0.02 -0.04 -0.04 2.99 2.68 2dvhA16 LYS 40 HE3 -0.09 -0.03 -0.03 -0.04 2.99 2.81 2dvhA16 MET 41 H -0.01 0.81 0.07 -0.55 8.47 8.79 2dvhA16 MET 41 HA 0.30 0.01 0.51 -0.75 4.52 4.58 2dvhA16 MET 41 HB2 0.13 -0.02 0.05 -0.04 2.15 2.27 2dvhA16 MET 41 HB3 0.16 -0.03 0.07 -0.04 2.03 2.19 2dvhA16 MET 41 HG2 0.10 0.14 0.05 -0.04 2.63 2.88 2dvhA16 MET 41 HG3 0.15 -0.01 0.00 -0.04 2.56 2.67 2dvhA16 MET 41 HE3 0.11 -0.01 -0.08 -0.04 2.10 2.09 2dvhA16 LYS 42 H -0.17 0.75 -0.17 -0.55 8.42 8.27 2dvhA16 LYS 42 HA -0.08 0.01 0.47 -0.75 4.32 3.97 2dvhA16 LYS 42 HB2 -0.54 -0.03 0.07 -0.04 1.87 1.33 2dvhA16 LYS 42 HB3 -0.35 0.13 0.13 -0.04 1.79 1.66 2dvhA16 LYS 42 HG2 -0.15 0.01 -0.16 -0.04 1.46 1.12 2dvhA16 LYS 42 HG3 -0.14 -0.05 0.02 -0.04 1.46 1.25 2dvhA16 LYS 42 HD2 -0.27 0.02 -0.04 -0.04 1.69 1.37 2dvhA16 LYS 42 HD3 -0.13 -0.02 -0.03 -0.04 1.68 1.46 2dvhA16 LYS 42 HE2 -0.22 -0.04 -0.02 -0.04 2.99 2.66 2dvhA16 LYS 42 HE3 -1.09 0.03 -0.07 -0.04 2.99 1.82 2dvhA16 GLY 43 H -0.23 0.57 -0.12 -0.55 8.43 8.10 2dvhA16 GLY 43 HA2 -0.13 -0.05 0.41 -0.51 4.01 3.72 2dvhA16 GLY 43 HA3 -0.32 0.11 0.42 -0.51 4.01 3.71 2dvhA16 TYR 44 H 0.01 0.68 -0.11 -0.55 8.29 8.31 2dvhA16 TYR 44 HA 0.11 0.24 0.51 -0.75 4.56 4.66 2dvhA16 TYR 44 HB2 0.08 0.08 0.16 -0.04 3.06 3.33 2dvhA16 TYR 44 HB3 0.08 -0.02 0.03 -0.04 2.98 3.03 2dvhA16 TYR 44 HD2 0.11 0.08 -0.15 -0.04 7.15 7.15 2dvhA16 TYR 44 HE2 0.05 -0.07 -0.17 -0.04 6.85 6.62 2dvhA16 ALA 45 H 0.15 0.63 -0.02 -0.55 8.40 8.61 2dvhA16 ALA 45 HA 0.08 0.02 0.39 -0.75 4.34 4.08 2dvhA16 ALA 45 HB3 0.05 -0.00 0.11 -0.04 1.41 1.52 2dvhA16 ASP 46 H 0.03 0.59 -0.33 -0.55 8.40 8.14 2dvhA16 ASP 46 HA 0.02 0.03 0.51 -0.75 4.63 4.43 2dvhA16 ASP 46 HB2 -0.02 -0.04 0.06 -0.04 2.71 2.67 2dvhA16 ASP 46 HB3 -0.01 0.04 0.10 -0.04 2.70 2.79 2dvhA16 GLY 47 H 0.08 0.47 -0.44 -0.55 8.43 7.99 2dvhA16 GLY 47 HA2 0.09 0.07 0.30 -0.51 4.01 3.96 2dvhA16 GLY 47 HA3 0.05 -0.01 0.39 -0.51 4.01 3.93 2dvhA16 SER 48 H 0.05 0.34 -0.12 -0.55 8.46 8.19 2dvhA16 SER 48 HA 0.03 0.11 0.70 -0.75 4.49 4.58 2dvhA16 SER 48 HB2 0.02 -0.06 -0.02 -0.04 3.95 3.84 2dvhA16 SER 48 HB3 0.01 0.03 -0.02 -0.04 3.93 3.91 2dvhA16 TYR 49 H 0.10 0.39 0.06 -0.55 8.29 8.28 2dvhA16 TYR 49 HA -0.09 0.07 0.56 -0.75 4.56 4.35 2dvhA16 TYR 49 HB2 -0.23 -0.03 0.08 -0.04 3.06 2.84 2dvhA16 TYR 49 HB3 -0.45 -0.04 -0.28 -0.04 2.98 2.17 2dvhA16 TYR 49 HD2 -1.05 0.03 -0.03 -0.04 7.15 6.05 2dvhA16 TYR 49 HE2 -0.22 -0.01 -0.04 -0.04 6.85 6.54 2dvhA16 GLY 50 H -0.24 0.28 0.18 -0.55 8.43 8.10 2dvhA16 GLY 50 HA2 0.18 0.01 0.23 -0.51 4.01 3.92 2dvhA16 GLY 50 HA3 0.07 0.14 0.28 -0.51 4.01 4.00 2dvhA16 GLY 51 H 0.02 0.31 0.05 -0.55 8.43 8.26 2dvhA16 GLY 51 HA2 -0.02 0.11 0.29 -0.51 4.01 3.88 2dvhA16 GLY 51 HA3 -0.04 0.13 0.47 -0.51 4.01 4.06 2dvhA16 GLU 52 H -0.01 0.24 0.12 -0.55 8.60 8.40 2dvhA16 GLU 52 HA -0.01 0.11 0.35 -0.75 4.29 3.98 2dvhA16 GLU 52 HB2 -0.01 -0.03 0.18 -0.04 2.09 2.19 2dvhA16 GLU 52 HB3 -0.01 0.07 0.06 -0.04 1.99 2.07 2dvhA16 GLU 52 HG2 -0.01 0.04 0.07 -0.04 2.34 2.41 2dvhA16 GLU 52 HG3 -0.01 -0.01 0.13 -0.04 2.34 2.40 2dvhA16 ARG 53 H -0.01 0.15 -0.06 -0.55 8.46 7.99 2dvhA16 ARG 53 HA -0.02 0.06 0.34 -0.75 4.34 3.96 2dvhA16 ARG 53 HB2 -0.01 0.05 -0.06 -0.04 1.90 1.84 2dvhA16 ARG 53 HB3 -0.01 0.01 0.08 -0.04 1.80 1.83 2dvhA16 ARG 53 HG2 -0.01 -0.16 -0.11 -0.04 1.67 1.34 2dvhA16 ARG 53 HG3 0.00 0.06 -0.30 -0.04 1.67 1.39 2dvhA16 ARG 53 HD2 -0.01 -0.03 -0.00 -0.04 3.22 3.15 2dvhA16 ARG 53 HD3 -0.01 0.00 -0.06 -0.04 3.22 3.12 2dvhA16 LYS 54 H -0.01 0.23 -0.78 -0.55 8.42 7.30 2dvhA16 LYS 54 HA -0.06 0.09 0.51 -0.75 4.32 4.11 2dvhA16 LYS 54 HB2 0.07 -0.06 -0.07 -0.04 1.87 1.77 2dvhA16 LYS 54 HB3 0.09 0.01 0.01 -0.04 1.79 1.86 2dvhA16 LYS 54 HG2 0.03 0.04 -0.24 -0.04 1.46 1.25 2dvhA16 LYS 54 HG3 -0.01 -0.10 -0.27 -0.04 1.46 1.03 2dvhA16 LYS 54 HD2 -0.12 -0.05 -0.32 -0.04 1.69 1.15 2dvhA16 LYS 54 HD3 0.03 0.02 -0.15 -0.04 1.68 1.53 2dvhA16 LYS 54 HE2 -0.38 0.02 -0.08 -0.04 2.99 2.50 2dvhA16 LYS 54 HE3 -0.08 0.00 -0.11 -0.04 2.99 2.76 2dvhA16 ALA 55 H -0.03 0.58 -0.19 -0.55 8.40 8.22 2dvhA16 ALA 55 HA -0.02 0.07 0.39 -0.75 4.34 4.02 2dvhA16 ALA 55 HB3 -0.02 0.00 0.12 -0.04 1.41 1.47 2dvhA16 MET 56 H -0.04 0.20 -0.06 -0.55 8.47 8.02 2dvhA16 MET 56 HA -0.04 0.09 0.36 -0.75 4.52 4.18 2dvhA16 MET 56 HB2 -0.05 -0.01 0.09 -0.04 2.15 2.14 2dvhA16 MET 56 HB3 -0.05 0.05 -0.00 -0.04 2.03 1.99 2dvhA16 MET 56 HG2 -0.03 0.03 0.03 -0.04 2.63 2.62 2dvhA16 MET 56 HG3 -0.03 0.03 0.04 -0.04 2.56 2.56 2dvhA16 MET 56 HE3 -0.03 0.02 0.05 -0.04 2.10 2.09 2dvhA16 MET 57 H -0.10 0.10 -0.29 -0.55 8.47 7.64 2dvhA16 MET 57 HA -0.10 0.01 0.32 -0.75 4.52 4.00 2dvhA16 MET 57 HB2 -0.12 0.01 0.07 -0.04 2.15 2.07 2dvhA16 MET 57 HB3 -0.23 0.06 0.07 -0.04 2.03 1.88 2dvhA16 MET 57 HG2 -0.29 0.00 -0.05 -0.04 2.63 2.25 2dvhA16 MET 57 HG3 -1.10 0.07 -0.22 -0.04 2.56 1.27 2dvhA16 MET 57 HE3 -0.13 0.01 -0.11 -0.04 2.10 1.83 2dvhA16 THR 58 H -0.22 0.63 -0.19 -0.55 8.28 7.96 2dvhA16 THR 58 HA -0.20 -0.04 0.34 -0.75 4.39 3.73 2dvhA16 THR 58 HB -0.02 0.08 0.23 -0.04 4.32 4.56 2dvhA16 THR 58 HG23 0.10 0.00 -0.02 -0.04 1.22 1.26 2dvhA16 ASN 59 H -0.04 0.57 -0.05 -0.55 8.53 8.46 2dvhA16 ASN 59 HA -0.00 0.04 0.37 -0.75 4.76 4.41 2dvhA16 ASN 59 HB2 -0.01 0.00 0.12 -0.04 2.88 2.95 2dvhA16 ASN 59 HB3 -0.02 0.04 0.08 -0.04 2.79 2.85 2dvhA16 ASN 59 HD21 0.00 -0.00 0.12 -0.04 7.03 7.11 2dvhA16 ASN 59 HD22 0.00 -0.02 -0.01 -0.04 7.74 7.67 2dvhA16 ALA 60 H -0.04 0.59 -0.19 -0.55 8.40 8.20 2dvhA16 ALA 60 HA -0.01 -0.01 0.37 -0.75 4.34 3.94 2dvhA16 ALA 60 HB3 -0.02 -0.01 0.07 -0.04 1.41 1.41 2dvhA16 VAL 61 H -0.03 0.66 -0.01 -0.55 8.24 8.30 2dvhA16 VAL 61 HA 0.04 -0.01 0.50 -0.75 4.13 3.91 2dvhA16 VAL 61 HB 0.03 -0.05 0.08 -0.04 2.12 2.14 2dvhA16 VAL 61 HG13 0.06 0.06 -0.01 -0.04 0.97 1.03 2dvhA16 VAL 61 HG23 0.11 -0.03 0.04 -0.04 0.95 1.03 2dvhA16 LYS 62 H 0.02 0.62 -0.13 -0.55 8.42 8.37 2dvhA16 LYS 62 HA 0.05 -0.00 0.37 -0.75 4.32 3.99 2dvhA16 LYS 62 HB2 0.04 0.09 0.05 -0.04 1.87 2.00 2dvhA16 LYS 62 HB3 0.02 0.10 0.13 -0.04 1.79 2.00 2dvhA16 LYS 62 HG2 0.02 -0.08 -0.01 -0.04 1.46 1.35 2dvhA16 LYS 62 HG3 0.02 -0.04 -0.13 -0.04 1.46 1.27 2dvhA16 LYS 62 HD2 0.03 -0.09 0.07 -0.04 1.69 1.66 2dvhA16 LYS 62 HD3 0.04 0.02 0.21 -0.04 1.68 1.91 2dvhA16 LYS 62 HE2 0.03 -0.12 -0.01 -0.04 2.99 2.85 2dvhA16 LYS 62 HE3 0.04 0.12 0.01 -0.04 2.99 3.12 2dvhA16 LYS 63 H 0.02 0.30 -0.57 -0.55 8.42 7.61 2dvhA16 LYS 63 HA 0.02 0.00 0.37 -0.75 4.32 3.96 2dvhA16 LYS 63 HB2 0.02 0.03 0.03 -0.04 1.87 1.91 2dvhA16 LYS 63 HB3 0.01 -0.11 0.08 -0.04 1.79 1.73 2dvhA16 LYS 63 HG2 0.01 0.33 0.13 -0.04 1.46 1.89 2dvhA16 LYS 63 HG3 0.00 -0.11 0.06 -0.04 1.46 1.38 2dvhA16 LYS 63 HD2 0.01 -0.02 -0.07 -0.04 1.69 1.57 2dvhA16 LYS 63 HD3 0.00 -0.02 0.00 -0.04 1.68 1.62 2dvhA16 LYS 63 HE2 0.01 -0.01 0.04 -0.04 2.99 2.99 2dvhA16 LYS 63 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 2dvhA16 ALA 64 H 0.04 0.64 -0.26 -0.55 8.40 8.28 2dvhA16 ALA 64 HA 0.03 -0.08 0.57 -0.75 4.34 4.11 2dvhA16 ALA 64 HB3 0.05 -0.02 0.07 -0.04 1.41 1.47 2dvhA16 SER 65 H 0.03 -0.01 0.20 -0.55 8.46 8.14 2dvhA16 SER 65 HA 0.04 0.32 0.67 -0.75 4.49 4.76 2dvhA16 SER 65 HB2 0.02 0.18 0.13 -0.04 3.95 4.24 2dvhA16 SER 65 HB3 0.03 -0.15 0.11 -0.04 3.93 3.89 2dvhA16 ASP 66 H 0.04 0.22 0.16 -0.55 8.40 8.27 2dvhA16 ASP 66 HA 0.11 0.13 0.28 -0.75 4.63 4.40 2dvhA16 ASP 66 HB2 0.06 0.10 0.14 -0.04 2.71 2.97 2dvhA16 ASP 66 HB3 0.05 -0.03 0.14 -0.04 2.70 2.82 2dvhA16 GLU 67 H 0.04 0.11 -0.08 -0.55 8.60 8.12 2dvhA16 GLU 67 HA 0.01 0.10 0.38 -0.75 4.29 4.04 2dvhA16 GLU 67 HB2 0.02 -0.05 0.09 -0.04 2.09 2.11 2dvhA16 GLU 67 HB3 0.01 0.05 0.02 -0.04 1.99 2.03 2dvhA16 GLU 67 HG2 0.01 0.07 0.04 -0.04 2.34 2.42 2dvhA16 GLU 67 HG3 0.01 0.05 0.05 -0.04 2.34 2.40 2dvhA16 GLU 68 H 0.04 0.08 -0.27 -0.55 8.60 7.90 2dvhA16 GLU 68 HA 0.03 -0.03 0.39 -0.75 4.29 3.92 2dvhA16 GLU 68 HB2 0.05 0.21 0.14 -0.04 2.09 2.45 2dvhA16 GLU 68 HB3 0.04 0.02 0.07 -0.04 1.99 2.07 2dvhA16 GLU 68 HG2 0.03 -0.06 0.09 -0.04 2.34 2.35 2dvhA16 GLU 68 HG3 0.02 0.09 0.12 -0.04 2.34 2.54 2dvhA16 LEU 69 H 0.09 0.74 -0.12 -0.55 8.37 8.53 2dvhA16 LEU 69 HA 0.12 -0.01 0.34 -0.75 4.35 4.05 2dvhA16 LEU 69 HB2 0.18 0.08 0.09 -0.04 1.64 1.95 2dvhA16 LEU 69 HB3 0.20 -0.04 -0.08 -0.04 1.64 1.68 2dvhA16 LEU 69 HG 0.08 -0.00 -0.23 -0.04 1.64 1.45 2dvhA16 LEU 69 HD13 0.06 0.00 -0.26 -0.04 0.93 0.69 2dvhA16 LEU 69 HD23 0.09 0.01 -0.13 -0.04 0.89 0.82 2dvhA16 LYS 70 H 0.10 0.64 -0.16 -0.55 8.42 8.45 2dvhA16 LYS 70 HA -0.32 -0.00 0.44 -0.75 4.32 3.68 2dvhA16 LYS 70 HB2 -0.08 0.13 0.19 -0.04 1.87 2.08 2dvhA16 LYS 70 HB3 -0.24 -0.04 0.01 -0.04 1.79 1.47 2dvhA16 LYS 70 HG2 -0.76 -0.03 0.03 -0.04 1.46 0.65 2dvhA16 LYS 70 HG3 -0.00 0.18 0.06 -0.04 1.46 1.66 2dvhA16 LYS 70 HD2 -0.07 -0.02 0.01 -0.04 1.69 1.58 2dvhA16 LYS 70 HD3 -0.15 -0.01 -0.01 -0.04 1.68 1.47 2dvhA16 LYS 70 HE2 0.05 -0.06 -0.22 -0.04 2.99 2.72 2dvhA16 LYS 70 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.88 2dvhA16 ALA 71 H -0.00 0.57 -0.07 -0.55 8.40 8.36 2dvhA16 ALA 71 HA -0.00 0.01 0.32 -0.75 4.34 3.91 2dvhA16 ALA 71 HB3 0.01 0.02 -0.01 -0.04 1.41 1.38 2dvhA16 LEU 72 H 0.06 0.59 -0.20 -0.55 8.37 8.27 2dvhA16 LEU 72 HA 0.11 -0.06 0.46 -0.75 4.35 4.10 2dvhA16 LEU 72 HB2 0.09 0.16 0.13 -0.04 1.64 1.97 2dvhA16 LEU 72 HB3 0.10 0.03 0.07 -0.04 1.64 1.81 2dvhA16 LEU 72 HG 0.10 -0.07 0.11 -0.04 1.64 1.73 2dvhA16 LEU 72 HD13 0.10 0.00 -0.05 -0.04 0.93 0.95 2dvhA16 LEU 72 HD23 0.21 -0.02 -0.00 -0.04 0.89 1.04 2dvhA16 ALA 73 H 0.09 0.62 -0.01 -0.55 8.40 8.55 2dvhA16 ALA 73 HA 0.04 -0.04 0.33 -0.75 4.34 3.91 2dvhA16 ALA 73 HB3 0.09 0.04 0.13 -0.04 1.41 1.63 2dvhA16 ASP 74 H -0.00 0.73 -0.10 -0.55 8.40 8.48 2dvhA16 ASP 74 HA -0.03 -0.06 0.34 -0.75 4.63 4.12 2dvhA16 ASP 74 HB2 0.01 0.05 0.11 -0.04 2.71 2.84 2dvhA16 ASP 74 HB3 -0.01 -0.02 -0.01 -0.04 2.70 2.62 2dvhA16 TYR 75 H 0.12 0.63 -0.15 -0.55 8.29 8.34 2dvhA16 TYR 75 HA -0.05 0.03 0.39 -0.75 4.56 4.18 2dvhA16 TYR 75 HB2 -0.03 0.01 0.15 -0.04 3.06 3.15 2dvhA16 TYR 75 HB3 -0.06 0.06 0.19 -0.04 2.98 3.14 2dvhA16 TYR 75 HD2 -0.11 -0.00 -0.05 -0.04 7.15 6.95 2dvhA16 TYR 75 HE2 -0.08 0.01 -0.04 -0.04 6.85 6.70 2dvhA16 MET 76 H -0.01 0.59 0.01 -0.55 8.47 8.51 2dvhA16 MET 76 HA -0.48 0.01 0.25 -0.75 4.52 3.54 2dvhA16 MET 76 HB2 -0.10 0.07 0.03 -0.04 2.15 2.11 2dvhA16 MET 76 HB3 -0.22 -0.08 -0.02 -0.04 2.03 1.66 2dvhA16 MET 76 HG2 -0.54 -0.02 -0.02 -0.04 2.63 2.01 2dvhA16 MET 76 HG3 -0.03 0.18 0.06 -0.04 2.56 2.73 2dvhA16 MET 76 HE3 -0.01 0.00 -0.14 -0.04 2.10 1.92 2dvhA16 SER 77 H -0.11 0.58 -0.51 -0.55 8.46 7.88 2dvhA16 SER 77 HA -0.08 -0.13 0.39 -0.75 4.49 3.91 2dvhA16 SER 77 HB2 -0.05 0.03 0.08 -0.04 3.95 3.97 2dvhA16 SER 77 HB3 -0.06 0.29 0.06 -0.04 3.93 4.18 2dvhA16 LYS 78 H -0.24 0.58 -0.53 -0.55 8.42 7.68 2dvhA16 LYS 78 HA -0.11 0.10 0.65 -0.75 4.32 4.21 2dvhA16 LYS 78 HB2 -0.15 0.06 0.18 -0.04 1.87 1.92 2dvhA16 LYS 78 HB3 -0.09 -0.04 0.17 -0.04 1.79 1.78 2dvhA16 LYS 78 HG2 -0.06 -0.06 0.00 -0.04 1.46 1.31 2dvhA16 LYS 78 HG3 -0.07 0.12 -0.18 -0.04 1.46 1.30 2dvhA16 LYS 78 HD2 -0.09 0.16 -0.10 -0.04 1.69 1.62 2dvhA16 LYS 78 HD3 -0.06 -0.05 -0.00 -0.04 1.68 1.53 2dvhA16 LYS 78 HE2 -0.04 -0.05 -0.02 -0.04 2.99 2.84 2dvhA16 LYS 78 HE3 -0.05 -0.06 -0.08 -0.04 2.99 2.77 2dvhA16 LEU 79 H -0.16 0.17 -0.19 -0.55 8.37 7.64 2dvhA16 LEU 79 HA -0.18 0.17 0.56 -0.75 4.35 4.14 2dvhA16 LEU 79 HB2 -0.48 0.06 -0.31 -0.04 1.64 0.86 2dvhA16 LEU 79 HB3 -0.26 0.06 0.07 -0.04 1.64 1.46 2dvhA16 LEU 79 HG -0.16 -0.07 -0.10 -0.04 1.64 1.27 2dvhA16 LEU 79 HD13 -0.18 0.06 0.04 -0.04 0.93 0.81 2dvhA16 LEU 79 HD23 -0.58 -0.00 -0.06 -0.04 0.89 0.21