============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 7 0.840 3.755 -2.078 -2.411 -99.200 -91.000 HIS 14 0.900 3.910 3.596 -2.137 -99.200 -91.000 TYR 38 0.840 -5.589 -6.959 5.892 -99.200 -91.000 TYR 44 0.840 -5.554 5.170 1.555 -99.200 -91.000 TYR 49 0.840 -5.541 5.972 6.110 -99.200 -91.000 TYR 64 0.840 -3.821 -4.920 -5.484 -99.200 -91.000 TYR 75 0.840 7.240 -7.164 -0.955 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dvhA1 ALA 1 HA -0.00 -0.01 0.12 -0.75 4.34 3.69 1dvhA1 ALA 1 HB3 0.01 -0.02 0.03 -0.04 1.41 1.40 1dvhA1 ASP 2 H -0.02 0.10 0.07 -0.55 8.40 8.01 1dvhA1 ASP 2 HA -0.03 0.07 0.45 -0.75 4.63 4.35 1dvhA1 ASP 2 HB2 -0.03 0.09 0.12 -0.04 2.71 2.85 1dvhA1 ASP 2 HB3 -0.04 0.01 0.17 -0.04 2.70 2.80 1dvhA1 GLY 3 H -0.03 0.20 0.22 -0.55 8.43 8.27 1dvhA1 GLY 3 HA2 -0.06 0.08 0.14 -0.51 4.01 3.66 1dvhA1 GLY 3 HA3 0.03 0.20 0.24 -0.51 4.01 3.97 1dvhA1 ALA 4 H -0.29 0.10 -0.08 -0.55 8.40 7.59 1dvhA1 ALA 4 HA -1.16 0.09 0.32 -0.75 4.34 2.83 1dvhA1 ALA 4 HB3 -0.59 0.02 0.04 -0.04 1.41 0.85 1dvhA1 ALA 5 H -0.13 0.04 -0.32 -0.55 8.40 7.43 1dvhA1 ALA 5 HA -0.06 0.05 0.38 -0.75 4.34 3.96 1dvhA1 ALA 5 HB3 -0.03 0.03 0.07 -0.04 1.41 1.43 1dvhA1 LEU 6 H -0.03 0.55 -0.09 -0.55 8.37 8.24 1dvhA1 LEU 6 HA 0.11 0.02 0.38 -0.75 4.35 4.11 1dvhA1 LEU 6 HB2 -0.09 0.07 0.11 -0.04 1.64 1.69 1dvhA1 LEU 6 HB3 -0.30 -0.05 -0.02 -0.04 1.64 1.23 1dvhA1 LEU 6 HG 0.00 0.03 -0.07 -0.04 1.64 1.56 1dvhA1 LEU 6 HD13 -0.07 -0.01 -0.21 -0.04 0.93 0.60 1dvhA1 LEU 6 HD23 0.18 -0.01 -0.04 -0.04 0.89 0.98 1dvhA1 TYR 7 H 0.09 0.64 -0.18 -0.55 8.29 8.29 1dvhA1 TYR 7 HA 0.01 0.01 0.52 -0.75 4.56 4.34 1dvhA1 TYR 7 HB2 0.07 0.10 0.08 -0.04 3.06 3.27 1dvhA1 TYR 7 HB3 0.07 0.08 -0.00 -0.04 2.98 3.09 1dvhA1 TYR 7 HD2 0.11 0.05 -0.05 -0.04 7.15 7.22 1dvhA1 TYR 7 HE2 -0.06 0.03 -0.06 -0.04 6.85 6.72 1dvhA1 LYS 8 H 0.02 0.49 -0.43 -0.55 8.42 7.94 1dvhA1 LYS 8 HA -0.02 0.00 0.28 -0.75 4.32 3.82 1dvhA1 LYS 8 HB2 -0.02 0.14 0.21 -0.04 1.87 2.16 1dvhA1 LYS 8 HB3 0.00 0.00 0.07 -0.04 1.79 1.82 1dvhA1 LYS 8 HG2 -0.01 -0.02 -0.00 -0.04 1.46 1.39 1dvhA1 LYS 8 HG3 -0.01 -0.04 -0.01 -0.04 1.46 1.35 1dvhA1 LYS 8 HD2 -0.02 -0.00 0.03 -0.04 1.69 1.66 1dvhA1 LYS 8 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.58 1dvhA1 LYS 8 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1dvhA1 LYS 8 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1dvhA1 SER 9 H 0.00 0.25 -0.26 -0.55 8.46 7.90 1dvhA1 SER 9 HA -0.02 0.08 0.50 -0.75 4.49 4.30 1dvhA1 SER 9 HB2 0.01 -0.01 -0.04 -0.04 3.95 3.88 1dvhA1 SER 9 HB3 0.02 0.03 0.07 -0.04 3.93 4.00 1dvhA1 CYS 10 H -0.18 0.28 -0.13 -0.55 8.50 7.92 1dvhA1 CYS 10 HA -0.05 -0.00 0.37 -0.75 4.58 4.14 1dvhA1 CYS 10 HB2 -1.64 0.14 0.10 -0.04 2.97 1.53 1dvhA1 CYS 10 HB3 -0.39 -0.06 0.07 -0.04 2.97 2.55 1dvhA1 ILE 11 H -0.28 0.50 -0.28 -0.55 8.25 7.64 1dvhA1 ILE 11 HA -0.03 0.08 0.20 -0.75 4.18 3.67 1dvhA1 ILE 11 HB -0.08 0.17 0.01 -0.04 1.89 1.95 1dvhA1 ILE 11 HG12 0.06 -0.02 -0.00 -0.04 1.49 1.49 1dvhA1 ILE 11 HG13 0.07 0.04 -0.08 -0.04 1.21 1.20 1dvhA1 ILE 11 HG23 -0.00 -0.04 -0.19 -0.04 0.93 0.66 1dvhA1 ILE 11 HD13 0.16 -0.01 -0.09 -0.04 0.88 0.89 1dvhA1 GLY 12 H -0.05 0.47 -0.60 -0.55 8.43 7.71 1dvhA1 GLY 12 HA2 -0.01 -0.01 0.32 -0.51 4.01 3.80 1dvhA1 GLY 12 HA3 -0.02 0.09 0.28 -0.51 4.01 3.85 1dvhA1 CYS 13 H -0.03 0.38 -0.03 -0.55 8.50 8.27 1dvhA1 CYS 13 HA -0.06 0.13 0.71 -0.75 4.58 4.60 1dvhA1 CYS 13 HB2 -0.11 0.07 0.15 -0.04 2.97 3.04 1dvhA1 CYS 13 HB3 -0.27 -0.10 -0.06 -0.04 2.97 2.50 1dvhA1 HIS 14 H 0.07 0.50 0.07 -0.55 8.41 8.51 1dvhA1 HIS 14 HA 0.04 0.17 0.48 -0.75 4.63 4.57 1dvhA1 HIS 14 HB2 -0.03 0.13 -0.08 -0.04 3.26 3.23 1dvhA1 HIS 14 HB3 0.13 -0.06 0.03 -0.04 3.20 3.25 1dvhA1 HIS 14 HD2 0.11 0.05 0.02 -0.04 6.97 7.11 1dvhA1 HIS 14 HE1 0.12 -0.02 -0.03 -0.04 7.75 7.77 1dvhA1 GLY 15 H 0.05 0.42 -0.45 -0.55 8.43 7.90 1dvhA1 GLY 15 HA2 0.03 0.11 0.31 -0.51 4.01 3.95 1dvhA1 GLY 15 HA3 0.05 -0.04 0.59 -0.51 4.01 4.11 1dvhA1 ALA 16 H 0.04 0.16 0.12 -0.55 8.40 8.18 1dvhA1 ALA 16 HA 0.06 0.09 0.35 -0.75 4.34 4.09 1dvhA1 ALA 16 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 1dvhA1 ASP 17 H 0.06 0.04 -0.21 -0.55 8.40 7.74 1dvhA1 ASP 17 HA 0.08 0.17 0.56 -0.75 4.63 4.68 1dvhA1 ASP 17 HB2 0.04 0.07 0.13 -0.04 2.71 2.91 1dvhA1 ASP 17 HB3 0.04 0.01 0.03 -0.04 2.70 2.74 1dvhA1 GLY 18 H 0.13 0.63 -0.67 -0.55 8.43 7.97 1dvhA1 GLY 18 HA2 0.21 0.10 0.11 -0.51 4.01 3.92 1dvhA1 GLY 18 HA3 0.16 -0.05 0.20 -0.51 4.01 3.82 1dvhA1 SER 19 H 0.08 -0.10 -0.47 -0.55 8.46 7.42 1dvhA1 SER 19 HA 0.06 0.06 0.80 -0.75 4.49 4.66 1dvhA1 SER 19 HB2 0.04 -0.09 -0.06 -0.04 3.95 3.80 1dvhA1 SER 19 HB3 0.03 -0.00 0.07 -0.04 3.93 3.99 1dvhA1 LYS 20 H 0.08 0.33 0.07 -0.55 8.42 8.34 1dvhA1 LYS 20 HA 0.03 0.02 0.47 -0.75 4.32 4.09 1dvhA1 LYS 20 HB2 0.03 -0.13 -0.03 -0.04 1.87 1.70 1dvhA1 LYS 20 HB3 0.03 0.06 -0.35 -0.04 1.79 1.48 1dvhA1 LYS 20 HG2 0.01 -0.02 -0.05 -0.04 1.46 1.36 1dvhA1 LYS 20 HG3 0.00 -0.01 -0.09 -0.04 1.46 1.31 1dvhA1 LYS 20 HD2 -0.03 0.02 -0.56 -0.04 1.69 1.08 1dvhA1 LYS 20 HD3 -0.01 0.06 -0.49 -0.04 1.68 1.20 1dvhA1 LYS 20 HE2 -0.03 -0.08 -0.11 -0.04 2.99 2.73 1dvhA1 LYS 20 HE3 -0.01 -0.02 -0.07 -0.04 2.99 2.85 1dvhA1 ALA 21 H 0.02 0.13 0.09 -0.55 8.40 8.10 1dvhA1 ALA 21 HA 0.05 0.21 0.34 -0.75 4.34 4.18 1dvhA1 ALA 21 HB3 0.02 -0.01 -0.03 -0.04 1.41 1.35 1dvhA1 ALA 22 H -0.04 0.34 0.17 -0.55 8.40 8.33 1dvhA1 ALA 22 HA -0.12 0.17 0.20 -0.75 4.34 3.84 1dvhA1 ALA 22 HB3 -0.44 -0.01 -0.06 -0.04 1.41 0.86 1dvhA1 MET 23 H -0.07 0.21 0.11 -0.55 8.47 8.17 1dvhA1 MET 23 HA -0.03 0.10 0.37 -0.75 4.52 4.20 1dvhA1 MET 23 HB2 -0.05 -0.14 -0.01 -0.04 2.15 1.90 1dvhA1 MET 23 HB3 -0.03 0.06 -0.01 -0.04 2.03 2.01 1dvhA1 MET 23 HG2 -0.08 -0.05 0.06 -0.04 2.63 2.52 1dvhA1 MET 23 HG3 -0.05 0.01 0.01 -0.04 2.56 2.49 1dvhA1 MET 23 HE3 -0.04 0.01 0.03 -0.04 2.10 2.06 1dvhA1 GLY 24 H -0.03 0.02 0.13 -0.55 8.43 8.01 1dvhA1 GLY 24 HA2 -0.01 0.05 0.43 -0.51 4.01 3.97 1dvhA1 GLY 24 HA3 -0.01 -0.14 0.29 -0.51 4.01 3.64 1dvhA1 SER 25 H -0.01 0.41 -0.17 -0.55 8.46 8.15 1dvhA1 SER 25 HA 0.00 0.21 -0.02 -0.75 4.49 3.93 1dvhA1 SER 25 HB2 0.01 -0.04 0.13 -0.04 3.95 4.01 1dvhA1 SER 25 HB3 0.00 0.10 0.25 -0.04 3.93 4.24 1dvhA1 ALA 26 H 0.01 0.38 -0.26 -0.55 8.40 7.98 1dvhA1 ALA 26 HA 0.07 -0.05 0.24 -0.75 4.34 3.84 1dvhA1 ALA 26 HB3 0.11 -0.03 0.03 -0.04 1.41 1.47 1dvhA1 LYS 27 H 0.09 0.01 0.11 -0.55 8.42 8.07 1dvhA1 LYS 27 HA 0.05 0.12 0.47 -0.75 4.32 4.21 1dvhA1 LYS 27 HB2 0.07 -0.06 0.07 -0.04 1.87 1.91 1dvhA1 LYS 27 HB3 0.05 0.09 0.02 -0.04 1.79 1.90 1dvhA1 LYS 27 HG2 0.05 0.06 0.05 -0.04 1.46 1.57 1dvhA1 LYS 27 HG3 0.07 -0.09 0.10 -0.04 1.46 1.49 1dvhA1 LYS 27 HD2 0.05 0.05 0.01 -0.04 1.69 1.75 1dvhA1 LYS 27 HD3 0.06 -0.02 0.01 -0.04 1.68 1.69 1dvhA1 LYS 27 HE2 0.07 0.04 -0.01 -0.04 2.99 3.05 1dvhA1 LYS 27 HE3 0.09 -0.00 -0.00 -0.04 2.99 3.03 1dvhA1 PRO 28 HA 0.09 -0.01 0.24 -0.51 4.44 4.26 1dvhA1 PRO 28 HB2 0.03 0.05 0.09 -0.04 2.28 2.41 1dvhA1 PRO 28 HB3 0.04 0.00 0.15 -0.04 2.02 2.17 1dvhA1 PRO 28 HG2 0.03 -0.01 0.10 -0.04 2.03 2.10 1dvhA1 PRO 28 HG3 0.04 0.12 0.12 -0.04 2.03 2.27 1dvhA1 PRO 28 HD2 0.03 0.03 0.18 -0.04 3.68 3.89 1dvhA1 PRO 28 HD3 0.04 0.20 0.26 -0.04 3.65 4.11 1dvhA1 VAL 29 H 0.15 0.14 0.18 -0.55 8.24 8.15 1dvhA1 VAL 29 HA 0.02 -0.01 0.40 -0.75 4.13 3.78 1dvhA1 VAL 29 HB 0.10 0.11 0.20 -0.04 2.12 2.50 1dvhA1 VAL 29 HG13 -0.14 -0.03 -0.11 -0.04 0.97 0.65 1dvhA1 VAL 29 HG23 -0.05 -0.02 0.03 -0.04 0.95 0.86 1dvhA1 LYS 30 H 0.03 0.44 -0.12 -0.55 8.42 8.22 1dvhA1 LYS 30 HA -0.08 -0.02 0.35 -0.75 4.32 3.81 1dvhA1 LYS 30 HB2 0.00 0.16 -0.07 -0.04 1.87 1.92 1dvhA1 LYS 30 HB3 0.01 -0.07 -0.02 -0.04 1.79 1.67 1dvhA1 LYS 30 HG2 -0.02 -0.02 -0.22 -0.04 1.46 1.15 1dvhA1 LYS 30 HG3 -0.06 0.04 -0.23 -0.04 1.46 1.17 1dvhA1 LYS 30 HD2 -0.01 0.06 0.02 -0.04 1.69 1.72 1dvhA1 LYS 30 HD3 0.00 -0.07 -0.01 -0.04 1.68 1.56 1dvhA1 LYS 30 HE2 -0.00 -0.08 0.01 -0.04 2.99 2.87 1dvhA1 LYS 30 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1dvhA1 GLY 31 H -0.12 0.50 0.29 -0.55 8.43 8.56 1dvhA1 GLY 31 HA2 -0.09 0.04 0.39 -0.51 4.01 3.84 1dvhA1 GLY 31 HA3 -0.06 0.05 0.42 -0.51 4.01 3.91 1dvhA1 GLN 32 H -0.07 0.49 0.00 -0.55 8.47 8.35 1dvhA1 GLN 32 HA -0.02 0.14 0.28 -0.75 4.36 4.00 1dvhA1 GLN 32 HB2 -0.04 0.08 0.14 -0.04 2.15 2.29 1dvhA1 GLN 32 HB3 -0.03 -0.16 -0.06 -0.04 2.02 1.73 1dvhA1 GLN 32 HG2 0.01 -0.07 -0.04 -0.04 2.40 2.25 1dvhA1 GLN 32 HG3 0.01 0.38 -0.09 -0.04 2.39 2.66 1dvhA1 GLN 32 HE21 0.12 -0.17 -0.05 -0.04 6.97 6.83 1dvhA1 GLN 32 HE22 0.08 0.46 -0.30 -0.04 7.69 7.89 1dvhA1 GLY 33 H -0.06 0.03 -0.29 -0.55 8.43 7.55 1dvhA1 GLY 33 HA2 -0.05 0.11 0.27 -0.51 4.01 3.83 1dvhA1 GLY 33 HA3 -0.04 0.14 0.67 -0.51 4.01 4.27 1dvhA1 ALA 34 H -0.05 0.28 0.12 -0.55 8.40 8.20 1dvhA1 ALA 34 HA -0.07 0.10 0.25 -0.75 4.34 3.86 1dvhA1 ALA 34 HB3 -0.05 0.04 0.03 -0.04 1.41 1.38 1dvhA1 GLU 35 H -0.01 0.12 -0.23 -0.55 8.60 7.93 1dvhA1 GLU 35 HA 0.06 0.07 0.40 -0.75 4.29 4.06 1dvhA1 GLU 35 HB2 0.00 0.02 0.07 -0.04 2.09 2.13 1dvhA1 GLU 35 HB3 -0.02 0.02 0.03 -0.04 1.99 1.98 1dvhA1 GLU 35 HG2 -0.01 -0.01 0.03 -0.04 2.34 2.32 1dvhA1 GLU 35 HG3 -0.02 0.04 -0.01 -0.04 2.34 2.31 1dvhA1 GLU 36 H -0.03 0.13 -0.28 -0.55 8.60 7.87 1dvhA1 GLU 36 HA -0.08 0.03 0.35 -0.75 4.29 3.84 1dvhA1 GLU 36 HB2 -0.04 -0.04 0.04 -0.04 2.09 2.01 1dvhA1 GLU 36 HB3 -0.04 -0.02 -0.08 -0.04 1.99 1.81 1dvhA1 GLU 36 HG2 -0.03 0.17 -0.06 -0.04 2.34 2.38 1dvhA1 GLU 36 HG3 -0.06 -0.05 -0.07 -0.04 2.34 2.12 1dvhA1 LEU 37 H -0.04 0.67 -0.04 -0.55 8.37 8.42 1dvhA1 LEU 37 HA -0.03 0.02 0.30 -0.75 4.35 3.89 1dvhA1 LEU 37 HB2 -0.06 0.04 0.05 -0.04 1.64 1.64 1dvhA1 LEU 37 HB3 -0.08 -0.03 -0.03 -0.04 1.64 1.46 1dvhA1 LEU 37 HG -0.06 -0.00 -0.06 -0.04 1.64 1.48 1dvhA1 LEU 37 HD13 -0.13 -0.02 -0.31 -0.04 0.93 0.44 1dvhA1 LEU 37 HD23 -0.10 0.04 -0.01 -0.04 0.89 0.78 1dvhA1 TYR 38 H 0.09 0.70 -0.23 -0.55 8.29 8.30 1dvhA1 TYR 38 HA -0.05 -0.01 0.36 -0.75 4.56 4.10 1dvhA1 TYR 38 HB2 -0.06 0.06 0.10 -0.04 3.06 3.13 1dvhA1 TYR 38 HB3 -0.06 0.07 0.11 -0.04 2.98 3.07 1dvhA1 TYR 38 HD2 -0.03 -0.03 -0.05 -0.04 7.15 7.01 1dvhA1 TYR 38 HE2 -0.01 -0.03 -0.01 -0.04 6.85 6.76 1dvhA1 LYS 39 H -0.03 0.74 -0.01 -0.55 8.42 8.57 1dvhA1 LYS 39 HA -0.22 -0.03 0.44 -0.75 4.32 3.76 1dvhA1 LYS 39 HB2 -0.13 0.01 0.16 -0.04 1.87 1.87 1dvhA1 LYS 39 HB3 -0.15 0.13 0.23 -0.04 1.79 1.96 1dvhA1 LYS 39 HG2 -0.24 -0.00 -0.17 -0.04 1.46 1.01 1dvhA1 LYS 39 HG3 -0.16 -0.05 0.04 -0.04 1.46 1.25 1dvhA1 LYS 39 HD2 -0.12 -0.01 -0.02 -0.04 1.69 1.50 1dvhA1 LYS 39 HD3 -0.10 -0.02 -0.01 -0.04 1.68 1.50 1dvhA1 LYS 39 HE2 -0.11 0.03 -0.05 -0.04 2.99 2.82 1dvhA1 LYS 39 HE3 -0.17 0.01 -0.02 -0.04 2.99 2.76 1dvhA1 LYS 40 H -0.18 0.70 -0.19 -0.55 8.42 8.21 1dvhA1 LYS 40 HA -0.73 0.00 0.42 -0.75 4.32 3.26 1dvhA1 LYS 40 HB2 -0.16 0.14 0.08 -0.04 1.87 1.89 1dvhA1 LYS 40 HB3 -0.28 -0.06 -0.03 -0.04 1.79 1.38 1dvhA1 LYS 40 HG2 -1.29 -0.05 -0.01 -0.04 1.46 0.08 1dvhA1 LYS 40 HG3 -0.44 0.02 0.00 -0.04 1.46 1.00 1dvhA1 LYS 40 HD2 -0.13 -0.04 -0.26 -0.04 1.69 1.22 1dvhA1 LYS 40 HD3 -0.07 -0.03 -0.08 -0.04 1.68 1.46 1dvhA1 LYS 40 HE2 -0.04 0.02 -0.05 -0.04 2.99 2.87 1dvhA1 LYS 40 HE3 -0.10 -0.02 -0.03 -0.04 2.99 2.81 1dvhA1 MET 41 H 0.02 0.66 -0.04 -0.55 8.47 8.56 1dvhA1 MET 41 HA 0.25 -0.01 0.37 -0.75 4.52 4.38 1dvhA1 MET 41 HB2 0.14 0.20 0.16 -0.04 2.15 2.60 1dvhA1 MET 41 HB3 0.19 -0.06 -0.09 -0.04 2.03 2.03 1dvhA1 MET 41 HG2 0.23 -0.03 0.00 -0.04 2.63 2.79 1dvhA1 MET 41 HG3 0.18 -0.00 -0.01 -0.04 2.56 2.69 1dvhA1 MET 41 HE3 -0.02 -0.01 -0.12 -0.04 2.10 1.91 1dvhA1 LYS 42 H 0.00 0.78 -0.13 -0.55 8.42 8.51 1dvhA1 LYS 42 HA 0.05 -0.03 0.41 -0.75 4.32 3.99 1dvhA1 LYS 42 HB2 -0.22 -0.01 0.09 -0.04 1.87 1.70 1dvhA1 LYS 42 HB3 -0.16 0.15 0.15 -0.04 1.79 1.89 1dvhA1 LYS 42 HG2 -0.06 0.01 -0.17 -0.04 1.46 1.20 1dvhA1 LYS 42 HG3 -0.05 -0.07 0.03 -0.04 1.46 1.33 1dvhA1 LYS 42 HD2 -0.26 -0.04 -0.01 -0.04 1.69 1.34 1dvhA1 LYS 42 HD3 -0.20 0.03 -0.01 -0.04 1.68 1.47 1dvhA1 LYS 42 HE2 -0.10 -0.01 -0.01 -0.04 2.99 2.83 1dvhA1 LYS 42 HE3 -0.07 0.02 -0.04 -0.04 2.99 2.87 1dvhA1 GLY 43 H -0.10 0.63 -0.20 -0.55 8.43 8.22 1dvhA1 GLY 43 HA2 0.01 -0.04 0.23 -0.51 4.01 3.71 1dvhA1 GLY 43 HA3 -0.05 0.11 0.18 -0.51 4.01 3.74 1dvhA1 TYR 44 H 0.13 0.63 -0.17 -0.55 8.29 8.33 1dvhA1 TYR 44 HA 0.11 0.02 0.43 -0.75 4.56 4.37 1dvhA1 TYR 44 HB2 0.14 0.08 0.04 -0.04 3.06 3.29 1dvhA1 TYR 44 HB3 0.11 -0.05 -0.11 -0.04 2.98 2.89 1dvhA1 TYR 44 HD2 0.13 0.06 -0.15 -0.04 7.15 7.14 1dvhA1 TYR 44 HE2 -0.02 -0.09 -0.29 -0.04 6.85 6.41 1dvhA1 ALA 45 H 0.19 0.65 -0.15 -0.55 8.40 8.54 1dvhA1 ALA 45 HA 0.13 0.01 0.24 -0.75 4.34 3.97 1dvhA1 ALA 45 HB3 0.12 -0.01 0.05 -0.04 1.41 1.52 1dvhA1 ASP 46 H 0.08 0.57 -0.10 -0.55 8.40 8.40 1dvhA1 ASP 46 HA 0.05 0.10 0.65 -0.75 4.63 4.67 1dvhA1 ASP 46 HB2 0.03 -0.04 0.06 -0.04 2.71 2.72 1dvhA1 ASP 46 HB3 0.03 -0.06 0.04 -0.04 2.70 2.67 1dvhA1 GLY 47 H 0.12 0.37 -0.15 -0.55 8.43 8.22 1dvhA1 GLY 47 HA2 0.13 0.02 0.34 -0.51 4.01 4.00 1dvhA1 GLY 47 HA3 0.07 0.08 0.69 -0.51 4.01 4.35 1dvhA1 SER 48 H 0.08 0.34 0.11 -0.55 8.46 8.44 1dvhA1 SER 48 HA 0.06 0.14 0.67 -0.75 4.49 4.61 1dvhA1 SER 48 HB2 0.03 0.02 -0.03 -0.04 3.95 3.93 1dvhA1 SER 48 HB3 0.03 -0.03 0.11 -0.04 3.93 4.00 1dvhA1 TYR 49 H 0.14 0.40 -0.38 -0.55 8.29 7.89 1dvhA1 TYR 49 HA -0.05 0.08 0.49 -0.75 4.56 4.32 1dvhA1 TYR 49 HB2 -0.18 0.07 -0.14 -0.04 3.06 2.77 1dvhA1 TYR 49 HB3 -0.38 -0.04 -0.27 -0.04 2.98 2.24 1dvhA1 TYR 49 HD2 -0.91 0.05 0.03 -0.04 7.15 6.28 1dvhA1 TYR 49 HE2 -0.19 -0.05 -0.00 -0.04 6.85 6.56 1dvhA1 GLY 50 H -1.02 0.18 0.12 -0.55 8.43 7.16 1dvhA1 GLY 50 HA2 0.00 0.17 0.78 -0.51 4.01 4.45 1dvhA1 GLY 50 HA3 -0.15 0.04 0.29 -0.51 4.01 3.67 1dvhA1 GLY 51 H -0.06 0.36 0.22 -0.55 8.43 8.40 1dvhA1 GLY 51 HA2 -0.03 0.12 0.32 -0.51 4.01 3.91 1dvhA1 GLY 51 HA3 0.04 0.10 0.43 -0.51 4.01 4.07 1dvhA1 GLU 52 H 0.02 0.22 0.10 -0.55 8.60 8.39 1dvhA1 GLU 52 HA -0.01 0.13 0.39 -0.75 4.29 4.05 1dvhA1 GLU 52 HB2 0.01 -0.10 0.06 -0.04 2.09 2.02 1dvhA1 GLU 52 HB3 -0.00 0.08 0.03 -0.04 1.99 2.05 1dvhA1 GLU 52 HG2 0.01 0.06 0.02 -0.04 2.34 2.39 1dvhA1 GLU 52 HG3 0.02 -0.07 0.05 -0.04 2.34 2.30 1dvhA1 ARG 53 H -0.02 0.09 -0.25 -0.55 8.46 7.73 1dvhA1 ARG 53 HA -0.04 0.26 0.82 -0.75 4.34 4.63 1dvhA1 ARG 53 HB2 -0.04 0.00 0.08 -0.04 1.90 1.90 1dvhA1 ARG 53 HB3 -0.05 -0.03 0.16 -0.04 1.80 1.85 1dvhA1 ARG 53 HG2 -0.03 0.22 -0.20 -0.04 1.67 1.63 1dvhA1 ARG 53 HG3 -0.02 -0.10 -0.16 -0.04 1.67 1.34 1dvhA1 ARG 53 HD2 -0.03 0.04 -0.05 -0.04 3.22 3.14 1dvhA1 ARG 53 HD3 -0.04 -0.03 -0.03 -0.04 3.22 3.08 1dvhA1 LYS 54 H -0.06 0.54 -0.32 -0.55 8.42 8.04 1dvhA1 LYS 54 HA -0.44 0.04 0.16 -0.75 4.32 3.32 1dvhA1 LYS 54 HB2 0.04 0.18 0.01 -0.04 1.87 2.06 1dvhA1 LYS 54 HB3 0.02 -0.15 0.06 -0.04 1.79 1.68 1dvhA1 LYS 54 HG2 -0.03 0.07 0.07 -0.04 1.46 1.53 1dvhA1 LYS 54 HG3 -0.03 0.02 -0.10 -0.04 1.46 1.31 1dvhA1 LYS 54 HD2 -0.01 -0.19 0.14 -0.04 1.69 1.59 1dvhA1 LYS 54 HD3 -0.01 0.03 0.04 -0.04 1.68 1.70 1dvhA1 LYS 54 HE2 0.01 0.02 -0.00 -0.04 2.99 2.97 1dvhA1 LYS 54 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.93 1dvhA1 ALA 55 H -0.07 0.09 -0.35 -0.55 8.40 7.53 1dvhA1 ALA 55 HA -0.05 0.15 0.44 -0.75 4.34 4.13 1dvhA1 ALA 55 HB3 -0.03 0.02 0.04 -0.04 1.41 1.39 1dvhA1 MET 56 H -0.07 0.10 -0.11 -0.55 8.47 7.85 1dvhA1 MET 56 HA -0.04 0.07 0.37 -0.75 4.52 4.17 1dvhA1 MET 56 HB2 -0.06 0.06 0.12 -0.04 2.15 2.23 1dvhA1 MET 56 HB3 -0.04 0.01 0.02 -0.04 2.03 1.98 1dvhA1 MET 56 HG2 -0.04 -0.07 0.09 -0.04 2.63 2.56 1dvhA1 MET 56 HG3 -0.04 0.01 0.04 -0.04 2.56 2.53 1dvhA1 MET 56 HE3 -0.02 0.01 -0.00 -0.04 2.10 2.04 1dvhA1 MET 57 H -0.17 0.49 -0.21 -0.55 8.47 8.03 1dvhA1 MET 57 HA -0.07 -0.02 0.31 -0.75 4.52 3.99 1dvhA1 MET 57 HB2 -0.56 0.01 0.00 -0.04 2.15 1.56 1dvhA1 MET 57 HB3 -0.94 0.05 -0.07 -0.04 2.03 1.02 1dvhA1 MET 57 HG2 -0.07 -0.04 -0.09 -0.04 2.63 2.40 1dvhA1 MET 57 HG3 -0.07 -0.02 -0.12 -0.04 2.56 2.30 1dvhA1 MET 57 HE3 0.21 0.02 -0.09 -0.04 2.10 2.19 1dvhA1 THR 58 H -0.28 0.73 -0.03 -0.55 8.28 8.16 1dvhA1 THR 58 HA 0.03 -0.00 0.26 -0.75 4.39 3.92 1dvhA1 THR 58 HB -0.04 0.02 0.21 -0.04 4.32 4.47 1dvhA1 THR 58 HG23 0.04 0.07 -0.07 -0.04 1.22 1.22 1dvhA1 ASN 59 H -0.04 0.60 -0.18 -0.55 8.53 8.36 1dvhA1 ASN 59 HA -0.01 0.01 0.35 -0.75 4.76 4.36 1dvhA1 ASN 59 HB2 -0.03 0.08 0.17 -0.04 2.88 3.07 1dvhA1 ASN 59 HB3 -0.02 -0.06 -0.02 -0.04 2.79 2.65 1dvhA1 ASN 59 HD21 -0.02 -0.08 -0.02 -0.04 7.03 6.87 1dvhA1 ASN 59 HD22 -0.03 0.53 0.06 -0.04 7.74 8.26 1dvhA1 ALA 60 H -0.01 0.58 -0.11 -0.55 8.40 8.32 1dvhA1 ALA 60 HA -0.01 -0.00 0.46 -0.75 4.34 4.03 1dvhA1 ALA 60 HB3 0.06 -0.02 0.10 -0.04 1.41 1.52 1dvhA1 VAL 61 H 0.08 0.72 0.06 -0.55 8.24 8.55 1dvhA1 VAL 61 HA 0.36 -0.11 0.31 -0.75 4.13 3.94 1dvhA1 VAL 61 HB 0.13 0.19 0.00 -0.04 2.12 2.40 1dvhA1 VAL 61 HG13 0.23 -0.02 -0.15 -0.04 0.97 0.99 1dvhA1 VAL 61 HG23 0.24 -0.03 -0.04 -0.04 0.95 1.08 1dvhA1 LYS 62 H 0.03 0.61 -0.35 -0.55 8.42 8.16 1dvhA1 LYS 62 HA 0.03 0.01 0.35 -0.75 4.32 3.95 1dvhA1 LYS 62 HB2 0.01 0.15 0.12 -0.04 1.87 2.11 1dvhA1 LYS 62 HB3 -0.03 0.07 0.03 -0.04 1.79 1.82 1dvhA1 LYS 62 HG2 -0.00 -0.08 0.02 -0.04 1.46 1.35 1dvhA1 LYS 62 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.42 1dvhA1 LYS 62 HD2 0.02 -0.09 0.05 -0.04 1.69 1.63 1dvhA1 LYS 62 HD3 0.03 0.02 0.11 -0.04 1.68 1.80 1dvhA1 LYS 62 HE2 0.04 0.10 0.01 -0.04 2.99 3.10 1dvhA1 LYS 62 HE3 0.02 -0.11 -0.03 -0.04 2.99 2.82 1dvhA1 LYS 63 H -0.17 0.50 -0.35 -0.55 8.42 7.84 1dvhA1 LYS 63 HA -0.18 -0.02 0.47 -0.75 4.32 3.84 1dvhA1 LYS 63 HB2 -0.27 -0.01 0.15 -0.04 1.87 1.70 1dvhA1 LYS 63 HB3 -0.79 0.10 0.11 -0.04 1.79 1.17 1dvhA1 LYS 63 HG2 -0.81 -0.06 -0.22 -0.04 1.46 0.33 1dvhA1 LYS 63 HG3 -0.26 -0.04 0.08 -0.04 1.46 1.20 1dvhA1 LYS 63 HD2 -0.16 -0.00 0.04 -0.04 1.69 1.52 1dvhA1 LYS 63 HD3 -0.28 -0.00 0.01 -0.04 1.68 1.36 1dvhA1 LYS 63 HE2 -0.07 -0.01 0.01 -0.04 2.99 2.87 1dvhA1 LYS 63 HE3 -0.03 -0.03 0.01 -0.04 2.99 2.89 1dvhA1 TYR 64 H -0.20 0.57 -0.17 -0.55 8.29 7.94 1dvhA1 TYR 64 HA 0.04 0.04 0.62 -0.75 4.56 4.50 1dvhA1 TYR 64 HB2 0.07 0.17 0.04 -0.04 3.06 3.30 1dvhA1 TYR 64 HB3 0.06 -0.28 0.08 -0.04 2.98 2.80 1dvhA1 TYR 64 HD2 0.06 -0.00 -0.03 -0.04 7.15 7.14 1dvhA1 TYR 64 HE2 0.06 -0.03 -0.09 -0.04 6.85 6.74 1dvhA1 SER 65 H 0.23 0.15 0.24 -0.55 8.46 8.53 1dvhA1 SER 65 HA 0.11 0.18 0.48 -0.75 4.49 4.51 1dvhA1 SER 65 HB2 0.09 -0.07 -0.01 -0.04 3.95 3.92 1dvhA1 SER 65 HB3 0.07 -0.07 0.10 -0.04 3.93 3.98 1dvhA1 ASP 66 H 0.11 0.28 0.13 -0.55 8.40 8.36 1dvhA1 ASP 66 HA 0.25 0.07 0.35 -0.75 4.63 4.55 1dvhA1 ASP 66 HB2 0.16 0.05 0.04 -0.04 2.71 2.92 1dvhA1 ASP 66 HB3 0.09 0.08 0.15 -0.04 2.70 2.98 1dvhA1 GLU 67 H 0.07 0.12 -0.19 -0.55 8.60 8.05 1dvhA1 GLU 67 HA 0.00 0.07 0.52 -0.75 4.29 4.14 1dvhA1 GLU 67 HB2 0.03 -0.00 0.10 -0.04 2.09 2.18 1dvhA1 GLU 67 HB3 0.04 -0.00 0.11 -0.04 1.99 2.09 1dvhA1 GLU 67 HG2 -0.00 -0.03 0.05 -0.04 2.34 2.32 1dvhA1 GLU 67 HG3 0.01 0.01 0.01 -0.04 2.34 2.33 1dvhA1 GLU 68 H 0.06 0.18 0.08 -0.55 8.60 8.38 1dvhA1 GLU 68 HA -0.02 0.19 0.45 -0.75 4.29 4.15 1dvhA1 GLU 68 HB2 0.19 -0.18 0.24 -0.04 2.09 2.30 1dvhA1 GLU 68 HB3 0.12 0.03 0.06 -0.04 1.99 2.16 1dvhA1 GLU 68 HG2 0.08 -0.09 0.10 -0.04 2.34 2.39 1dvhA1 GLU 68 HG3 0.17 0.07 0.08 -0.04 2.34 2.62 1dvhA1 LEU 69 H 0.06 0.54 -0.21 -0.55 8.37 8.21 1dvhA1 LEU 69 HA -0.06 0.04 0.33 -0.75 4.35 3.90 1dvhA1 LEU 69 HB2 0.25 0.07 -0.07 -0.04 1.64 1.85 1dvhA1 LEU 69 HB3 0.23 -0.01 -0.10 -0.04 1.64 1.72 1dvhA1 LEU 69 HG 0.19 -0.06 -0.33 -0.04 1.64 1.40 1dvhA1 LEU 69 HD13 0.19 0.01 -0.27 -0.04 0.93 0.81 1dvhA1 LEU 69 HD23 0.20 0.04 -0.12 -0.04 0.89 0.97 1dvhA1 LYS 70 H -0.24 0.61 -0.15 -0.55 8.42 8.10 1dvhA1 LYS 70 HA -1.20 -0.04 0.41 -0.75 4.32 2.74 1dvhA1 LYS 70 HB2 -0.50 0.11 0.19 -0.04 1.87 1.63 1dvhA1 LYS 70 HB3 -0.24 0.14 0.20 -0.04 1.79 1.85 1dvhA1 LYS 70 HG2 -0.26 -0.03 -0.10 -0.04 1.46 1.02 1dvhA1 LYS 70 HG3 -0.58 -0.06 0.05 -0.04 1.46 0.83 1dvhA1 LYS 70 HD2 0.00 -0.00 0.01 -0.04 1.69 1.65 1dvhA1 LYS 70 HD3 -0.08 0.02 0.01 -0.04 1.68 1.60 1dvhA1 LYS 70 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1dvhA1 LYS 70 HE3 -0.06 -0.01 -0.02 -0.04 2.99 2.86 1dvhA1 ALA 71 H -0.16 0.61 -0.13 -0.55 8.40 8.17 1dvhA1 ALA 71 HA -0.11 -0.04 0.45 -0.75 4.34 3.89 1dvhA1 ALA 71 HB3 -0.07 0.01 0.17 -0.04 1.41 1.48 1dvhA1 LEU 72 H -0.17 0.70 -0.10 -0.55 8.37 8.26 1dvhA1 LEU 72 HA -0.10 -0.05 0.45 -0.75 4.35 3.91 1dvhA1 LEU 72 HB2 -0.20 0.13 0.19 -0.04 1.64 1.72 1dvhA1 LEU 72 HB3 -0.18 -0.06 -0.06 -0.04 1.64 1.30 1dvhA1 LEU 72 HG -0.30 0.08 0.01 -0.04 1.64 1.40 1dvhA1 LEU 72 HD13 -0.81 -0.01 -0.14 -0.04 0.93 -0.07 1dvhA1 LEU 72 HD23 0.04 -0.05 -0.10 -0.04 0.89 0.74 1dvhA1 ALA 73 H -0.20 0.74 -0.08 -0.55 8.40 8.31 1dvhA1 ALA 73 HA -0.19 -0.02 0.33 -0.75 4.34 3.71 1dvhA1 ALA 73 HB3 -0.13 0.02 0.04 -0.04 1.41 1.30 1dvhA1 ASP 74 H -0.17 0.73 -0.10 -0.55 8.40 8.31 1dvhA1 ASP 74 HA -0.11 -0.07 0.42 -0.75 4.63 4.12 1dvhA1 ASP 74 HB2 -0.11 0.01 0.13 -0.04 2.71 2.70 1dvhA1 ASP 74 HB3 -0.08 0.12 0.24 -0.04 2.70 2.93 1dvhA1 TYR 75 H -0.03 0.64 -0.11 -0.55 8.29 8.25 1dvhA1 TYR 75 HA -0.09 0.01 0.42 -0.75 4.56 4.15 1dvhA1 TYR 75 HB2 -0.09 -0.18 0.12 -0.04 3.06 2.87 1dvhA1 TYR 75 HB3 -0.18 0.17 0.13 -0.04 2.98 3.07 1dvhA1 TYR 75 HD2 -0.09 0.00 -0.06 -0.04 7.15 6.97 1dvhA1 TYR 75 HE2 0.09 0.06 -0.05 -0.04 6.85 6.91 1dvhA1 MET 76 H -0.36 0.74 0.08 -0.55 8.47 8.39 1dvhA1 MET 76 HA -0.58 -0.02 0.30 -0.75 4.52 3.46 1dvhA1 MET 76 HB2 -0.36 0.06 0.10 -0.04 2.15 1.92 1dvhA1 MET 76 HB3 -0.32 -0.01 -0.07 -0.04 2.03 1.58 1dvhA1 MET 76 HG2 -0.94 -0.02 -0.02 -0.04 2.63 1.61 1dvhA1 MET 76 HG3 -1.22 0.05 0.02 -0.04 2.56 1.37 1dvhA1 MET 76 HE3 -0.25 0.01 -0.25 -0.04 2.10 1.56 1dvhA1 SER 77 H -0.23 0.60 -0.50 -0.55 8.46 7.79 1dvhA1 SER 77 HA -0.13 -0.15 0.52 -0.75 4.49 3.97 1dvhA1 SER 77 HB2 -0.12 0.06 0.11 -0.04 3.95 3.96 1dvhA1 SER 77 HB3 -0.11 0.20 0.10 -0.04 3.93 4.08 1dvhA1 LYS 78 H -0.27 0.56 -0.07 -0.55 8.42 8.08 1dvhA1 LYS 78 HA -0.10 0.10 0.81 -0.75 4.32 4.37 1dvhA1 LYS 78 HB2 -0.17 0.07 0.20 -0.04 1.87 1.94 1dvhA1 LYS 78 HB3 -0.08 -0.04 0.05 -0.04 1.79 1.68 1dvhA1 LYS 78 HG2 -0.06 -0.00 0.01 -0.04 1.46 1.37 1dvhA1 LYS 78 HG3 -0.09 0.03 -0.06 -0.04 1.46 1.30 1dvhA1 LYS 78 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.64 1dvhA1 LYS 78 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.58 1dvhA1 LYS 78 HE2 -0.01 -0.06 -0.02 -0.04 2.99 2.86 1dvhA1 LYS 78 HE3 -0.04 -0.03 -0.01 -0.04 2.99 2.87 1dvhA1 LEU 79 H -0.54 0.64 0.11 -0.55 8.37 8.03 1dvhA1 LEU 79 HA -0.80 -0.02 0.03 -0.75 4.35 2.81 1dvhA1 LEU 79 HB2 -0.22 0.14 -0.19 -0.04 1.64 1.33 1dvhA1 LEU 79 HB3 -0.11 0.12 0.00 -0.04 1.64 1.61 1dvhA1 LEU 79 HG -0.02 0.19 -0.31 -0.04 1.64 1.45 1dvhA1 LEU 79 HD13 0.01 -0.02 -0.12 -0.04 0.93 0.75 1dvhA1 LEU 79 HD23 -0.08 -0.05 -0.11 -0.04 0.89 0.61