============================================================================= 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. HIS 15 0.900 -12.457 7.631 -17.635 -99.200 -91.000 TYR 17 0.840 -13.268 16.789 -12.916 -99.200 -91.000 TYR 27 0.840 -5.844 6.233 -13.851 -99.200 -91.000 HIS 37 0.900 -0.466 -12.275 -2.595 -99.200 -91.000 PHE 41 1.000 1.896 -4.206 -12.071 -99.200 -91.000 PHE 43 1.000 -1.367 1.085 -12.951 -99.200 -91.000 HIS 64 0.900 -10.436 2.636 -4.795 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dixA8 GLY 1 HA2 0.00 -0.10 0.18 -0.51 4.01 3.59 2dixA8 GLY 1 HA3 0.00 -0.01 0.07 -0.51 4.01 3.57 2dixA8 SER 2 H 0.00 0.10 0.06 -0.55 8.46 8.07 2dixA8 SER 2 HA 0.00 0.04 0.34 -0.75 4.49 4.12 2dixA8 SER 2 HB2 0.00 -0.05 0.12 -0.04 3.95 3.99 2dixA8 SER 2 HB3 -0.00 0.02 0.00 -0.04 3.93 3.91 2dixA8 SER 3 H 0.00 0.08 -0.36 -0.55 8.46 7.63 2dixA8 SER 3 HA 0.00 0.15 0.64 -0.75 4.49 4.53 2dixA8 SER 3 HB2 -0.00 0.10 -0.16 -0.04 3.95 3.85 2dixA8 SER 3 HB3 -0.00 -0.06 -0.04 -0.04 3.93 3.79 2dixA8 GLY 4 H 0.00 0.26 0.08 -0.55 8.43 8.22 2dixA8 GLY 4 HA2 0.00 0.11 0.82 -0.51 4.01 4.43 2dixA8 GLY 4 HA3 0.00 0.06 0.25 -0.51 4.01 3.82 2dixA8 SER 5 H 0.00 0.21 0.10 -0.55 8.46 8.23 2dixA8 SER 5 HA 0.00 0.24 0.86 -0.75 4.49 4.84 2dixA8 SER 5 HB2 0.00 -0.13 0.14 -0.04 3.95 3.92 2dixA8 SER 5 HB3 0.00 0.10 -0.10 -0.04 3.93 3.90 2dixA8 SER 6 H 0.00 0.14 0.13 -0.55 8.46 8.18 2dixA8 SER 6 HA 0.00 0.11 0.36 -0.75 4.49 4.21 2dixA8 SER 6 HB2 0.00 0.02 0.14 -0.04 3.95 4.07 2dixA8 SER 6 HB3 0.01 -0.09 0.02 -0.04 3.93 3.82 2dixA8 GLY 7 H 0.01 -0.07 -0.16 -0.55 8.43 7.66 2dixA8 GLY 7 HA2 0.01 0.03 0.21 -0.51 4.01 3.75 2dixA8 GLY 7 HA3 0.01 0.27 0.92 -0.51 4.01 4.70 2dixA8 LYS 8 H 0.01 0.01 0.09 -0.55 8.42 7.98 2dixA8 LYS 8 HA 0.01 0.07 0.51 -0.75 4.32 4.16 2dixA8 LYS 8 HB2 0.01 0.00 0.11 -0.04 1.87 1.95 2dixA8 LYS 8 HB3 0.01 0.03 -0.00 -0.04 1.79 1.78 2dixA8 LYS 8 HG2 0.01 -0.06 -0.02 -0.04 1.46 1.35 2dixA8 LYS 8 HG3 0.01 0.05 0.01 -0.04 1.46 1.49 2dixA8 LYS 8 HD2 0.01 0.05 -0.02 -0.04 1.69 1.69 2dixA8 LYS 8 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 2dixA8 LYS 8 HE2 0.01 0.01 -0.07 -0.04 2.99 2.90 2dixA8 LYS 8 HE3 0.01 0.04 -0.02 -0.04 2.99 2.99 2dixA8 THR 9 H 0.02 0.09 0.20 -0.55 8.28 8.04 2dixA8 THR 9 HA 0.04 0.23 0.47 -0.75 4.39 4.38 2dixA8 THR 9 HB 0.10 0.10 0.17 -0.04 4.32 4.65 2dixA8 THR 9 HG23 0.04 0.06 0.12 -0.04 1.22 1.39 2dixA8 PRO 10 HA -0.07 0.12 0.39 -0.51 4.44 4.37 2dixA8 PRO 10 HB2 -0.21 0.04 -0.11 -0.04 2.28 1.97 2dixA8 PRO 10 HB3 -0.13 0.09 0.11 -0.04 2.02 2.04 2dixA8 PRO 10 HG2 -1.18 0.01 0.09 -0.04 2.03 0.91 2dixA8 PRO 10 HG3 -0.68 0.10 0.10 -0.04 2.03 1.52 2dixA8 PRO 10 HD2 -0.17 0.06 0.26 -0.04 3.68 3.79 2dixA8 PRO 10 HD3 -0.01 0.25 0.21 -0.04 3.65 4.06 2dixA8 ILE 11 H -0.15 0.06 -0.35 -0.55 8.25 7.26 2dixA8 ILE 11 HA -0.04 0.18 0.59 -0.75 4.18 4.15 2dixA8 ILE 11 HB -0.08 -0.02 -0.00 -0.04 1.89 1.75 2dixA8 ILE 11 HG12 -0.26 -0.08 -0.03 -0.04 1.49 1.08 2dixA8 ILE 11 HG13 -0.08 0.06 -0.04 -0.04 1.21 1.11 2dixA8 ILE 11 HG23 -0.19 0.02 -0.05 -0.04 0.93 0.67 2dixA8 ILE 11 HD13 -0.14 0.01 -0.22 -0.04 0.88 0.49 2dixA8 GLN 12 H -0.02 0.02 -0.21 -0.55 8.47 7.71 2dixA8 GLN 12 HA 0.04 0.14 0.53 -0.75 4.36 4.32 2dixA8 GLN 12 HB2 0.01 -0.04 0.14 -0.04 2.15 2.21 2dixA8 GLN 12 HB3 0.03 0.07 -0.03 -0.04 2.02 2.04 2dixA8 GLN 12 HG2 -0.00 -0.06 0.01 -0.04 2.40 2.31 2dixA8 GLN 12 HG3 0.01 0.05 0.02 -0.04 2.39 2.43 2dixA8 GLN 12 HE21 -0.04 -0.09 -0.18 -0.04 6.97 6.61 2dixA8 GLN 12 HE22 -0.05 0.06 -0.08 -0.04 7.69 7.58 2dixA8 VAL 13 H 0.01 0.44 -0.08 -0.55 8.24 8.05 2dixA8 VAL 13 HA 0.05 0.07 0.30 -0.75 4.13 3.79 2dixA8 VAL 13 HB -0.00 -0.05 0.06 -0.04 2.12 2.08 2dixA8 VAL 13 HG13 -0.02 0.01 -0.14 -0.04 0.97 0.78 2dixA8 VAL 13 HG23 0.00 0.02 -0.07 -0.04 0.95 0.87 2dixA8 LEU 14 H 0.03 0.20 -0.21 -0.55 8.37 7.85 2dixA8 LEU 14 HA 0.09 0.04 0.30 -0.75 4.35 4.02 2dixA8 LEU 14 HB2 0.05 0.23 0.18 -0.04 1.64 2.06 2dixA8 LEU 14 HB3 0.15 -0.07 0.10 -0.04 1.64 1.78 2dixA8 LEU 14 HG 0.04 -0.07 0.08 -0.04 1.64 1.64 2dixA8 LEU 14 HD13 0.09 -0.00 0.05 -0.04 0.93 1.03 2dixA8 LEU 14 HD23 0.16 -0.01 -0.08 -0.04 0.89 0.92 2dixA8 HIS 15 H 0.20 0.22 -0.28 -0.55 8.41 8.01 2dixA8 HIS 15 HA 0.10 0.03 0.41 -0.75 4.63 4.42 2dixA8 HIS 15 HB2 0.06 0.04 0.16 -0.04 3.26 3.48 2dixA8 HIS 15 HB3 0.03 -0.02 0.20 -0.04 3.20 3.37 2dixA8 HIS 15 HD2 0.11 0.06 0.05 -0.04 6.97 7.13 2dixA8 HIS 15 HE1 0.01 -0.01 -0.05 -0.04 7.75 7.65 2dixA8 GLU 16 H 0.16 0.37 0.01 -0.55 8.60 8.59 2dixA8 GLU 16 HA -0.06 -0.06 0.33 -0.75 4.29 3.74 2dixA8 GLU 16 HB2 0.07 0.17 0.15 -0.04 2.09 2.44 2dixA8 GLU 16 HB3 0.03 -0.07 0.01 -0.04 1.99 1.92 2dixA8 GLU 16 HG2 0.07 -0.06 0.08 -0.04 2.34 2.38 2dixA8 GLU 16 HG3 0.10 0.09 0.16 -0.04 2.34 2.64 2dixA8 TYR 17 H 0.15 0.63 -0.58 -0.55 8.29 7.94 2dixA8 TYR 17 HA -0.02 -0.06 0.47 -0.75 4.56 4.19 2dixA8 TYR 17 HB2 -0.01 -0.12 0.03 -0.04 3.06 2.92 2dixA8 TYR 17 HB3 -0.00 0.24 0.17 -0.04 2.98 3.35 2dixA8 TYR 17 HD2 -0.01 0.03 -0.00 -0.04 7.15 7.13 2dixA8 TYR 17 HE2 -0.01 -0.01 -0.06 -0.04 6.85 6.73 2dixA8 GLY 18 H 0.08 0.72 0.25 -0.55 8.43 8.94 2dixA8 GLY 18 HA2 -0.28 -0.06 0.42 -0.51 4.01 3.57 2dixA8 GLY 18 HA3 -0.10 -0.00 0.48 -0.51 4.01 3.87 2dixA8 MET 19 H -0.21 0.33 -0.46 -0.55 8.47 7.58 2dixA8 MET 19 HA -0.13 -0.07 0.22 -0.75 4.52 3.78 2dixA8 MET 19 HB2 -0.12 0.18 0.09 -0.04 2.15 2.26 2dixA8 MET 19 HB3 -0.09 -0.06 -0.01 -0.04 2.03 1.83 2dixA8 MET 19 HG2 -0.15 -0.07 -0.04 -0.04 2.63 2.33 2dixA8 MET 19 HG3 -0.27 0.08 -0.06 -0.04 2.56 2.27 2dixA8 MET 19 HE3 -0.17 -0.02 -0.07 -0.04 2.10 1.79 2dixA8 LYS 20 H -0.21 0.45 -0.08 -0.55 8.42 8.03 2dixA8 LYS 20 HA -0.10 -0.04 0.41 -0.75 4.32 3.82 2dixA8 LYS 20 HB2 -0.37 0.20 0.19 -0.04 1.87 1.85 2dixA8 LYS 20 HB3 -0.12 -0.05 0.02 -0.04 1.79 1.60 2dixA8 LYS 20 HG2 -0.05 -0.07 0.10 -0.04 1.46 1.40 2dixA8 LYS 20 HG3 -0.05 0.08 0.16 -0.04 1.46 1.60 2dixA8 LYS 20 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 2dixA8 LYS 20 HD3 0.02 -0.05 0.02 -0.04 1.68 1.63 2dixA8 LYS 20 HE2 0.18 -0.03 0.02 -0.04 2.99 3.12 2dixA8 LYS 20 HE3 0.11 0.06 0.01 -0.04 2.99 3.13 2dixA8 THR 21 H -0.44 0.36 -0.22 -0.55 8.28 7.43 2dixA8 THR 21 HA -0.12 0.09 0.59 -0.75 4.39 4.20 2dixA8 THR 21 HB -0.09 -0.05 0.14 -0.04 4.32 4.28 2dixA8 THR 21 HG23 -0.23 -0.00 -0.06 -0.04 1.22 0.89 2dixA8 LYS 22 H -0.12 0.59 -0.78 -0.55 8.42 7.55 2dixA8 LYS 22 HA -0.07 0.01 0.31 -0.75 4.32 3.82 2dixA8 LYS 22 HB2 -0.05 0.08 -0.11 -0.04 1.87 1.76 2dixA8 LYS 22 HB3 -0.04 -0.10 0.20 -0.04 1.79 1.80 2dixA8 LYS 22 HG2 -0.06 0.13 -0.06 -0.04 1.46 1.43 2dixA8 LYS 22 HG3 -0.03 -0.08 -0.01 -0.04 1.46 1.29 2dixA8 LYS 22 HD2 -0.04 -0.09 0.06 -0.04 1.69 1.58 2dixA8 LYS 22 HD3 -0.05 0.19 0.10 -0.04 1.68 1.88 2dixA8 LYS 22 HE2 -0.04 0.06 0.05 -0.04 2.99 3.02 2dixA8 LYS 22 HE3 -0.03 -0.07 0.03 -0.04 2.99 2.88 2dixA8 ASN 23 H -0.13 0.65 -0.60 -0.55 8.53 7.90 2dixA8 ASN 23 HA -0.03 0.06 0.77 -0.75 4.76 4.80 2dixA8 ASN 23 HB2 -0.06 -0.03 0.02 -0.04 2.88 2.77 2dixA8 ASN 23 HB3 -0.02 -0.16 -0.00 -0.04 2.79 2.58 2dixA8 ASN 23 HD21 -0.03 -0.14 -0.02 -0.04 7.03 6.80 2dixA8 ASN 23 HD22 -0.02 -0.07 -0.01 -0.04 7.74 7.60 2dixA8 ILE 24 H -0.01 0.15 0.02 -0.55 8.25 7.86 2dixA8 ILE 24 HA -0.02 0.16 0.70 -0.75 4.18 4.26 2dixA8 ILE 24 HB 0.06 -0.03 -0.00 -0.04 1.89 1.88 2dixA8 ILE 24 HG12 -0.03 -0.00 -0.16 -0.04 1.49 1.26 2dixA8 ILE 24 HG13 0.00 -0.01 -0.08 -0.04 1.21 1.08 2dixA8 ILE 24 HG23 0.18 0.02 -0.12 -0.04 0.93 0.98 2dixA8 ILE 24 HD13 -0.18 0.03 -0.28 -0.04 0.88 0.40 2dixA8 PRO 25 HA 0.01 0.18 0.38 -0.51 4.44 4.50 2dixA8 PRO 25 HB2 0.04 0.01 -0.07 -0.04 2.28 2.22 2dixA8 PRO 25 HB3 0.07 0.02 -0.04 -0.04 2.02 2.03 2dixA8 PRO 25 HG2 0.49 -0.01 0.10 -0.04 2.03 2.58 2dixA8 PRO 25 HG3 0.26 -0.03 -0.16 -0.04 2.03 2.06 2dixA8 PRO 25 HD2 0.19 0.05 0.22 -0.04 3.68 4.10 2dixA8 PRO 25 HD3 0.09 0.26 0.23 -0.04 3.65 4.19 2dixA8 VAL 26 H -0.03 0.32 0.33 -0.55 8.24 8.31 2dixA8 VAL 26 HA 0.14 0.08 0.58 -0.75 4.13 4.18 2dixA8 VAL 26 HB 0.05 -0.04 0.06 -0.04 2.12 2.15 2dixA8 VAL 26 HG13 0.03 0.04 0.05 -0.04 0.97 1.06 2dixA8 VAL 26 HG23 -0.03 -0.02 0.05 -0.04 0.95 0.91 2dixA8 TYR 27 H 0.25 0.17 0.11 -0.55 8.29 8.26 2dixA8 TYR 27 HA 0.17 0.32 0.87 -0.75 4.56 5.16 2dixA8 TYR 27 HB2 0.10 -0.00 0.11 -0.04 3.06 3.23 2dixA8 TYR 27 HB3 0.28 -0.08 -0.06 -0.04 2.98 3.08 2dixA8 TYR 27 HD2 0.02 -0.01 -0.17 -0.04 7.15 6.95 2dixA8 TYR 27 HE2 0.01 0.01 -0.10 -0.04 6.85 6.73 2dixA8 GLU 28 H 0.14 0.35 0.20 -0.55 8.60 8.75 2dixA8 GLU 28 HA 0.09 0.18 0.97 -0.75 4.29 4.78 2dixA8 GLU 28 HB2 0.05 0.01 -0.09 -0.04 2.09 2.02 2dixA8 GLU 28 HB3 0.01 -0.01 0.03 -0.04 1.99 1.97 2dixA8 GLU 28 HG2 -0.00 0.02 -0.08 -0.04 2.34 2.23 2dixA8 GLU 28 HG3 -0.02 0.04 -0.07 -0.04 2.34 2.25 2dixA8 CYS 29 H -0.14 0.18 0.09 -0.55 8.50 8.09 2dixA8 CYS 29 HA -0.51 0.24 0.55 -0.75 4.58 4.10 2dixA8 CYS 29 HB2 -0.31 -0.01 -0.16 -0.04 2.97 2.45 2dixA8 CYS 29 HB3 -0.73 -0.04 -0.07 -0.04 2.97 2.08 2dixA8 GLU 30 H -0.15 0.76 0.33 -0.55 8.60 9.00 2dixA8 GLU 30 HA -0.08 0.12 0.56 -0.75 4.29 4.14 2dixA8 GLU 30 HB2 -0.06 -0.02 0.22 -0.04 2.09 2.19 2dixA8 GLU 30 HB3 -0.05 -0.00 0.01 -0.04 1.99 1.91 2dixA8 GLU 30 HG2 -0.04 0.01 -0.02 -0.04 2.34 2.25 2dixA8 GLU 30 HG3 -0.04 0.02 -0.07 -0.04 2.34 2.21 2dixA8 ARG 31 H -0.10 0.08 0.17 -0.55 8.46 8.05 2dixA8 ARG 31 HA -0.12 0.21 0.85 -0.75 4.34 4.54 2dixA8 ARG 31 HB2 -0.07 0.05 0.02 -0.04 1.90 1.86 2dixA8 ARG 31 HB3 -0.08 -0.07 0.13 -0.04 1.80 1.74 2dixA8 ARG 31 HG2 -0.06 -0.01 -0.07 -0.04 1.67 1.49 2dixA8 ARG 31 HG3 -0.11 -0.01 -0.31 -0.04 1.67 1.21 2dixA8 ARG 31 HD2 -0.06 0.01 -0.07 -0.04 3.22 3.05 2dixA8 ARG 31 HD3 -0.08 0.05 0.03 -0.04 3.22 3.17 2dixA8 SER 32 H -0.19 0.25 0.08 -0.55 8.46 8.06 2dixA8 SER 32 HA -0.63 0.27 1.02 -0.75 4.49 4.40 2dixA8 SER 32 HB2 -0.67 -0.01 -0.03 -0.04 3.95 3.20 2dixA8 SER 32 HB3 -0.52 0.00 -0.15 -0.04 3.93 3.23 2dixA8 ASP 33 H -0.25 0.49 0.15 -0.55 8.40 8.24 2dixA8 ASP 33 HA -0.10 0.20 0.95 -0.75 4.63 4.93 2dixA8 ASP 33 HB2 -0.07 0.00 0.13 -0.04 2.71 2.73 2dixA8 ASP 33 HB3 -0.04 -0.00 -0.05 -0.04 2.70 2.57 2dixA8 VAL 34 H -0.04 0.28 0.10 -0.55 8.24 8.02 2dixA8 VAL 34 HA 0.03 0.07 0.96 -0.75 4.13 4.43 2dixA8 VAL 34 HB 0.04 0.08 -0.04 -0.04 2.12 2.17 2dixA8 VAL 34 HG13 0.08 0.01 -0.16 -0.04 0.97 0.86 2dixA8 VAL 34 HG23 0.00 0.01 0.11 -0.04 0.95 1.03 2dixA8 GLN 35 H 0.01 0.06 0.07 -0.55 8.47 8.07 2dixA8 GLN 35 HA 0.01 0.24 0.91 -0.75 4.36 4.77 2dixA8 GLN 35 HB2 0.01 -0.05 0.03 -0.04 2.15 2.10 2dixA8 GLN 35 HB3 0.01 0.03 -0.01 -0.04 2.02 2.01 2dixA8 GLN 35 HG2 -0.00 0.14 -0.22 -0.04 2.40 2.28 2dixA8 GLN 35 HG3 -0.01 -0.09 -0.33 -0.04 2.39 1.92 2dixA8 GLN 35 HE21 -0.00 0.03 -0.04 -0.04 6.97 6.92 2dixA8 GLN 35 HE22 -0.00 0.00 -0.03 -0.04 7.69 7.62 2dixA8 ILE 36 H 0.02 -0.01 0.06 -0.55 8.25 7.76 2dixA8 ILE 36 HA 0.07 0.27 0.85 -0.75 4.18 4.62 2dixA8 ILE 36 HB 0.20 -0.08 0.16 -0.04 1.89 2.13 2dixA8 ILE 36 HG12 -0.16 -0.20 -0.41 -0.04 1.49 0.68 2dixA8 ILE 36 HG13 -0.02 0.04 0.01 -0.04 1.21 1.21 2dixA8 ILE 36 HG23 0.05 -0.00 -0.10 -0.04 0.93 0.83 2dixA8 ILE 36 HD13 -0.01 -0.02 -0.05 -0.04 0.88 0.75 2dixA8 HIS 37 H 0.30 0.14 0.12 -0.55 8.41 8.42 2dixA8 HIS 37 HA 0.02 0.09 0.35 -0.75 4.63 4.34 2dixA8 HIS 37 HB2 0.01 0.04 0.05 -0.04 3.26 3.32 2dixA8 HIS 37 HB3 0.01 0.03 0.15 -0.04 3.20 3.35 2dixA8 HIS 37 HD2 0.01 0.02 -0.06 -0.04 6.97 6.90 2dixA8 HIS 37 HE1 0.01 0.05 0.05 -0.04 7.75 7.82 2dixA8 VAL 38 H -1.11 0.03 -0.18 -0.55 8.24 6.43 2dixA8 VAL 38 HA -0.15 0.19 0.90 -0.75 4.13 4.31 2dixA8 VAL 38 HB -0.44 -0.01 0.07 -0.04 2.12 1.70 2dixA8 VAL 38 HG13 -0.37 -0.01 0.14 -0.04 0.97 0.69 2dixA8 VAL 38 HG23 -0.07 0.02 0.07 -0.04 0.95 0.92 2dixA8 PRO 39 HA 0.04 0.01 0.49 -0.51 4.44 4.47 2dixA8 PRO 39 HB2 0.34 0.02 -0.04 -0.04 2.28 2.56 2dixA8 PRO 39 HB3 0.14 -0.02 0.15 -0.04 2.02 2.25 2dixA8 PRO 39 HG2 0.29 -0.14 -0.02 -0.04 2.03 2.13 2dixA8 PRO 39 HG3 0.24 0.09 0.04 -0.04 2.03 2.35 2dixA8 PRO 39 HD2 0.00 -0.04 0.32 -0.04 3.68 3.92 2dixA8 PRO 39 HD3 0.03 0.48 0.13 -0.04 3.65 4.25 2dixA8 THR 40 H 0.05 0.59 0.24 -0.55 8.28 8.61 2dixA8 THR 40 HA 0.15 0.06 0.59 -0.75 4.39 4.44 2dixA8 THR 40 HB 0.03 -0.10 -0.11 -0.04 4.32 4.10 2dixA8 THR 40 HG23 0.03 0.06 -0.12 -0.04 1.22 1.14 2dixA8 PHE 41 H 0.36 0.59 -0.07 -0.55 8.34 8.66 2dixA8 PHE 41 HA -0.03 0.32 1.05 -0.75 4.62 5.20 2dixA8 PHE 41 HB2 0.29 -0.17 0.17 -0.04 3.15 3.40 2dixA8 PHE 41 HB3 0.02 0.03 -0.09 -0.04 3.06 2.98 2dixA8 PHE 41 HD2 -0.04 -0.04 -0.33 -0.04 7.28 6.83 2dixA8 PHE 41 HE2 0.01 0.04 -0.11 -0.04 7.38 7.28 2dixA8 PHE 41 HZ 0.02 0.06 -0.08 -0.04 7.32 7.27 2dixA8 THR 42 H -0.09 0.51 0.19 -0.55 8.28 8.33 2dixA8 THR 42 HA 0.11 0.34 0.73 -0.75 4.39 4.82 2dixA8 THR 42 HB -0.06 -0.32 0.31 -0.04 4.32 4.21 2dixA8 THR 42 HG23 0.01 0.02 -0.23 -0.04 1.22 0.98 2dixA8 PHE 43 H 0.35 0.43 0.19 -0.55 8.34 8.75 2dixA8 PHE 43 HA 0.09 0.35 0.66 -0.75 4.62 4.98 2dixA8 PHE 43 HB2 0.15 0.01 0.01 -0.04 3.15 3.28 2dixA8 PHE 43 HB3 0.23 0.05 -0.15 -0.04 3.06 3.15 2dixA8 PHE 43 HD2 0.18 0.09 -0.31 -0.04 7.28 7.20 2dixA8 PHE 43 HE2 0.10 -0.02 -0.12 -0.04 7.38 7.29 2dixA8 PHE 43 HZ 0.02 0.00 -0.07 -0.04 7.32 7.24 2dixA8 ARG 44 H 0.09 0.51 0.35 -0.55 8.46 8.85 2dixA8 ARG 44 HA 0.03 0.21 1.09 -0.75 4.34 4.91 2dixA8 ARG 44 HB2 0.00 -0.05 0.04 -0.04 1.90 1.85 2dixA8 ARG 44 HB3 0.00 -0.07 0.15 -0.04 1.80 1.84 2dixA8 ARG 44 HG2 -0.02 -0.03 -0.29 -0.04 1.67 1.29 2dixA8 ARG 44 HG3 -0.01 0.23 -0.03 -0.04 1.67 1.82 2dixA8 ARG 44 HD2 -0.01 0.02 -0.13 -0.04 3.22 3.07 2dixA8 ARG 44 HD3 -0.01 -0.05 -0.09 -0.04 3.22 3.04 2dixA8 VAL 45 H -0.05 0.61 0.25 -0.55 8.24 8.51 2dixA8 VAL 45 HA -0.35 0.53 0.96 -0.75 4.13 4.51 2dixA8 VAL 45 HB -0.21 -0.08 -0.15 -0.04 2.12 1.63 2dixA8 VAL 45 HG13 -0.05 0.01 0.08 -0.04 0.97 0.97 2dixA8 VAL 45 HG23 -0.37 0.02 -0.18 -0.04 0.95 0.37 2dixA8 THR 46 H -0.13 0.29 0.21 -0.55 8.28 8.09 2dixA8 THR 46 HA -0.03 0.36 1.11 -0.75 4.39 5.07 2dixA8 THR 46 HB -0.02 -0.06 0.14 -0.04 4.32 4.34 2dixA8 THR 46 HG23 -0.01 0.01 -0.22 -0.04 1.22 0.96 2dixA8 VAL 47 H -0.01 0.76 0.13 -0.55 8.24 8.56 2dixA8 VAL 47 HA 0.01 0.19 0.83 -0.75 4.13 4.41 2dixA8 VAL 47 HB 0.04 -0.06 0.10 -0.04 2.12 2.15 2dixA8 VAL 47 HG13 0.11 0.01 -0.14 -0.04 0.97 0.92 2dixA8 VAL 47 HG23 0.03 0.02 -0.24 -0.04 0.95 0.71 2dixA8 GLY 48 H 0.01 0.22 -0.03 -0.55 8.43 8.08 2dixA8 GLY 48 HA2 0.00 0.08 0.36 -0.51 4.01 3.94 2dixA8 GLY 48 HA3 0.02 0.05 0.42 -0.51 4.01 3.99 2dixA8 ASP 49 H 0.02 0.22 0.45 -0.55 8.40 8.54 2dixA8 ASP 49 HA 0.00 0.20 0.84 -0.75 4.63 4.92 2dixA8 ASP 49 HB2 0.01 -0.02 0.07 -0.04 2.71 2.73 2dixA8 ASP 49 HB3 0.00 -0.01 0.04 -0.04 2.70 2.69 2dixA8 ILE 50 H 0.01 0.36 0.25 -0.55 8.25 8.32 2dixA8 ILE 50 HA 0.00 0.11 0.66 -0.75 4.18 4.19 2dixA8 ILE 50 HB 0.01 0.01 0.17 -0.04 1.89 2.04 2dixA8 ILE 50 HG12 0.00 0.03 -0.01 -0.04 1.49 1.48 2dixA8 ILE 50 HG13 0.01 -0.07 0.04 -0.04 1.21 1.15 2dixA8 ILE 50 HG23 -0.00 -0.03 -0.06 -0.04 0.93 0.79 2dixA8 ILE 50 HD13 0.01 0.01 -0.06 -0.04 0.88 0.80 2dixA8 THR 51 H -0.00 0.19 0.15 -0.55 8.28 8.07 2dixA8 THR 51 HA -0.02 0.37 1.02 -0.75 4.39 5.00 2dixA8 THR 51 HB -0.01 -0.01 0.06 -0.04 4.32 4.33 2dixA8 THR 51 HG23 -0.01 -0.02 -0.20 -0.04 1.22 0.95 2dixA8 CYS 52 H -0.03 0.70 0.33 -0.55 8.50 8.96 2dixA8 CYS 52 HA -0.00 0.22 0.97 -0.75 4.58 5.02 2dixA8 CYS 52 HB2 -0.01 0.03 0.11 -0.04 2.97 3.06 2dixA8 CYS 52 HB3 0.01 -0.04 0.17 -0.04 2.97 3.07 2dixA8 THR 53 H 0.02 0.25 0.22 -0.55 8.28 8.22 2dixA8 THR 53 HA 0.05 0.31 0.90 -0.75 4.39 4.89 2dixA8 THR 53 HB 0.04 -0.04 -0.15 -0.04 4.32 4.13 2dixA8 THR 53 HG23 0.01 -0.03 -0.37 -0.04 1.22 0.79 2dixA8 GLY 54 H 0.12 0.59 0.23 -0.55 8.43 8.83 2dixA8 GLY 54 HA2 0.07 0.19 1.00 -0.51 4.01 4.76 2dixA8 GLY 54 HA3 0.11 0.05 0.40 -0.51 4.01 4.07 2dixA8 GLU 55 H 0.06 0.27 0.12 -0.55 8.60 8.50 2dixA8 GLU 55 HA 0.09 0.18 0.89 -0.75 4.29 4.70 2dixA8 GLU 55 HB2 0.03 -0.02 -0.06 -0.04 2.09 2.00 2dixA8 GLU 55 HB3 0.03 0.05 0.05 -0.04 1.99 2.08 2dixA8 GLU 55 HG2 0.03 -0.12 -0.05 -0.04 2.34 2.16 2dixA8 GLU 55 HG3 0.01 0.02 -0.06 -0.04 2.34 2.26 2dixA8 GLY 56 H 0.07 0.16 0.03 -0.55 8.43 8.14 2dixA8 GLY 56 HA2 0.04 0.05 0.35 -0.51 4.01 3.94 2dixA8 GLY 56 HA3 0.04 0.19 0.72 -0.51 4.01 4.46 2dixA8 THR 57 H 0.09 0.17 0.06 -0.55 8.28 8.05 2dixA8 THR 57 HA 0.06 0.41 0.94 -0.75 4.39 5.04 2dixA8 THR 57 HB 0.05 -0.31 0.15 -0.04 4.32 4.16 2dixA8 THR 57 HG23 0.01 0.05 0.17 -0.04 1.22 1.41 2dixA8 SER 58 H 0.05 0.17 0.23 -0.55 8.46 8.37 2dixA8 SER 58 HA 0.28 0.11 0.65 -0.75 4.49 4.77 2dixA8 SER 58 HB2 -0.25 -0.08 0.17 -0.04 3.95 3.75 2dixA8 SER 58 HB3 0.08 0.18 -0.01 -0.04 3.93 4.14 2dixA8 LYS 59 H -0.22 0.24 0.12 -0.55 8.42 8.00 2dixA8 LYS 59 HA -0.28 0.03 0.27 -0.75 4.32 3.58 2dixA8 LYS 59 HB2 -0.18 0.01 0.04 -0.04 1.87 1.69 2dixA8 LYS 59 HB3 -0.24 0.07 0.02 -0.04 1.79 1.61 2dixA8 LYS 59 HG2 -0.11 0.08 0.02 -0.04 1.46 1.41 2dixA8 LYS 59 HG3 -0.04 -0.01 0.04 -0.04 1.46 1.41 2dixA8 LYS 59 HD2 -0.73 -0.08 0.08 -0.04 1.69 0.91 2dixA8 LYS 59 HD3 -0.36 0.01 0.06 -0.04 1.68 1.34 2dixA8 LYS 59 HE2 0.04 0.02 -0.01 -0.04 2.99 3.00 2dixA8 LYS 59 HE3 -0.50 0.03 -0.01 -0.04 2.99 2.47 2dixA8 LYS 60 H -0.08 -0.09 -0.91 -0.55 8.42 6.79 2dixA8 LYS 60 HA -0.06 0.09 0.34 -0.75 4.32 3.94 2dixA8 LYS 60 HB2 -0.03 -0.14 0.12 -0.04 1.87 1.78 2dixA8 LYS 60 HB3 -0.03 0.07 0.02 -0.04 1.79 1.80 2dixA8 LYS 60 HG2 -0.06 -0.04 0.01 -0.04 1.46 1.32 2dixA8 LYS 60 HG3 -0.03 0.03 0.03 -0.04 1.46 1.45 2dixA8 LYS 60 HD2 -0.03 0.02 0.00 -0.04 1.69 1.65 2dixA8 LYS 60 HD3 -0.04 0.02 0.02 -0.04 1.68 1.63 2dixA8 LYS 60 HE2 -0.03 0.03 -0.00 -0.04 2.99 2.95 2dixA8 LYS 60 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.88 2dixA8 LEU 61 H -0.00 0.06 0.04 -0.55 8.37 7.92 2dixA8 LEU 61 HA 0.01 0.19 0.75 -0.75 4.35 4.54 2dixA8 LEU 61 HB2 -0.01 0.07 0.03 -0.04 1.64 1.69 2dixA8 LEU 61 HB3 0.02 -0.07 0.13 -0.04 1.64 1.67 2dixA8 LEU 61 HG 0.05 -0.05 -0.26 -0.04 1.64 1.34 2dixA8 LEU 61 HD13 0.06 -0.01 -0.18 -0.04 0.93 0.76 2dixA8 LEU 61 HD23 0.02 0.03 -0.07 -0.04 0.89 0.82 2dixA8 ALA 62 H 0.06 0.10 -0.12 -0.55 8.40 7.90 2dixA8 ALA 62 HA 0.12 -0.02 0.21 -0.75 4.34 3.89 2dixA8 ALA 62 HB3 0.26 0.01 -0.06 -0.04 1.41 1.58 2dixA8 LYS 63 H -0.06 0.19 -0.58 -0.55 8.42 7.42 2dixA8 LYS 63 HA -0.11 -0.00 0.35 -0.75 4.32 3.81 2dixA8 LYS 63 HB2 -0.38 0.02 0.13 -0.04 1.87 1.60 2dixA8 LYS 63 HB3 -0.16 0.09 0.03 -0.04 1.79 1.71 2dixA8 LYS 63 HG2 -0.40 0.02 -0.03 -0.04 1.46 1.01 2dixA8 LYS 63 HG3 -0.36 -0.06 -0.03 -0.04 1.46 0.96 2dixA8 LYS 63 HD2 -1.09 -0.06 -0.05 -0.04 1.69 0.45 2dixA8 LYS 63 HD3 -0.90 -0.02 -0.00 -0.04 1.68 0.72 2dixA8 LYS 63 HE2 -1.16 0.01 -0.06 -0.04 2.99 1.75 2dixA8 LYS 63 HE3 -0.47 0.01 -0.06 -0.04 2.99 2.44 2dixA8 HIS 64 H 0.07 0.29 -0.17 -0.55 8.41 8.07 2dixA8 HIS 64 HA -0.02 -0.07 0.33 -0.75 4.63 4.12 2dixA8 HIS 64 HB2 -0.03 0.14 0.25 -0.04 3.26 3.58 2dixA8 HIS 64 HB3 -0.00 0.02 0.06 -0.04 3.20 3.23 2dixA8 HIS 64 HD2 0.00 0.02 -0.06 -0.04 6.97 6.89 2dixA8 HIS 64 HE1 -0.02 -0.03 0.08 -0.04 7.75 7.74 2dixA8 ARG 65 H 0.12 0.54 -0.39 -0.55 8.46 8.17 2dixA8 ARG 65 HA 0.08 0.02 0.43 -0.75 4.34 4.11 2dixA8 ARG 65 HB2 0.09 0.14 0.08 -0.04 1.90 2.17 2dixA8 ARG 65 HB3 0.07 -0.01 -0.03 -0.04 1.80 1.78 2dixA8 ARG 65 HG2 0.06 0.01 -0.01 -0.04 1.67 1.70 2dixA8 ARG 65 HG3 0.09 -0.03 -0.09 -0.04 1.67 1.60 2dixA8 ARG 65 HD2 0.05 -0.03 -0.11 -0.04 3.22 3.09 2dixA8 ARG 65 HD3 0.07 -0.06 -0.19 -0.04 3.22 3.00 2dixA8 ALA 66 H 0.11 0.62 0.04 -0.55 8.40 8.62 2dixA8 ALA 66 HA 0.07 -0.06 0.23 -0.75 4.34 3.83 2dixA8 ALA 66 HB3 0.20 0.02 0.04 -0.04 1.41 1.63 2dixA8 ALA 67 H 0.13 0.58 -0.18 -0.55 8.40 8.39 2dixA8 ALA 67 HA 0.10 0.01 0.39 -0.75 4.34 4.09 2dixA8 ALA 67 HB3 0.08 0.01 -0.11 -0.04 1.41 1.35 2dixA8 GLU 68 H -0.02 0.48 -0.24 -0.55 8.60 8.27 2dixA8 GLU 68 HA -0.04 -0.07 0.40 -0.75 4.29 3.82 2dixA8 GLU 68 HB2 0.02 0.10 0.32 -0.04 2.09 2.48 2dixA8 GLU 68 HB3 0.02 -0.05 -0.00 -0.04 1.99 1.92 2dixA8 GLU 68 HG2 -0.03 -0.08 0.08 -0.04 2.34 2.28 2dixA8 GLU 68 HG3 -0.19 0.08 0.13 -0.04 2.34 2.32 2dixA8 ALA 69 H 0.02 0.72 -0.13 -0.55 8.40 8.46 2dixA8 ALA 69 HA 0.01 -0.01 0.32 -0.75 4.34 3.90 2dixA8 ALA 69 HB3 0.01 0.05 0.08 -0.04 1.41 1.51 2dixA8 ALA 70 H -0.00 0.33 -0.09 -0.55 8.40 8.09 2dixA8 ALA 70 HA -0.01 -0.02 0.29 -0.75 4.34 3.84 2dixA8 ALA 70 HB3 -0.00 0.03 0.07 -0.04 1.41 1.46 2dixA8 ILE 71 H -0.02 0.43 -0.12 -0.55 8.25 8.00 2dixA8 ILE 71 HA -0.10 -0.02 0.37 -0.75 4.18 3.67 2dixA8 ILE 71 HB -0.04 0.15 0.23 -0.04 1.89 2.19 2dixA8 ILE 71 HG12 -0.05 -0.09 0.08 -0.04 1.49 1.39 2dixA8 ILE 71 HG13 -0.02 0.36 0.18 -0.04 1.21 1.69 2dixA8 ILE 71 HG23 -0.07 -0.02 -0.11 -0.04 0.93 0.69 2dixA8 ILE 71 HD13 -0.04 -0.07 0.06 -0.04 0.88 0.79 2dixA8 ASN 72 H -0.03 0.53 0.05 -0.55 8.53 8.53 2dixA8 ASN 72 HA -0.03 -0.06 0.39 -0.75 4.76 4.31 2dixA8 ASN 72 HB2 -0.01 0.25 0.20 -0.04 2.88 3.28 2dixA8 ASN 72 HB3 -0.01 -0.06 0.02 -0.04 2.79 2.70 2dixA8 ASN 72 HD21 -0.01 0.32 0.01 -0.04 7.03 7.31 2dixA8 ASN 72 HD22 0.00 -0.08 0.01 -0.04 7.74 7.63 2dixA8 ILE 73 H -0.02 0.60 -0.46 -0.55 8.25 7.82 2dixA8 ILE 73 HA -0.02 -0.03 0.67 -0.75 4.18 4.05 2dixA8 ILE 73 HB -0.01 0.19 0.18 -0.04 1.89 2.21 2dixA8 ILE 73 HG12 -0.01 -0.04 0.01 -0.04 1.49 1.41 2dixA8 ILE 73 HG13 -0.01 0.01 -0.06 -0.04 1.21 1.11 2dixA8 ILE 73 HG23 -0.01 -0.04 -0.06 -0.04 0.93 0.78 2dixA8 ILE 73 HD13 -0.00 -0.03 -0.18 -0.04 0.88 0.63 2dixA8 LEU 74 H -0.05 0.71 0.25 -0.55 8.37 8.73 2dixA8 LEU 74 HA -0.04 -0.11 0.41 -0.75 4.35 3.86 2dixA8 LEU 74 HB2 -0.16 0.06 0.17 -0.04 1.64 1.68 2dixA8 LEU 74 HB3 -0.29 -0.00 -0.01 -0.04 1.64 1.30 2dixA8 LEU 74 HG -0.03 0.00 0.02 -0.04 1.64 1.59 2dixA8 LEU 74 HD13 -0.00 -0.06 -0.15 -0.04 0.93 0.68 2dixA8 LEU 74 HD23 -0.28 -0.02 -0.07 -0.04 0.89 0.49 2dixA8 LYS 75 H -0.06 0.42 -0.44 -0.55 8.42 7.78 2dixA8 LYS 75 HA -0.06 0.09 0.51 -0.75 4.32 4.10 2dixA8 LYS 75 HB2 -0.03 0.04 0.12 -0.04 1.87 1.95 2dixA8 LYS 75 HB3 -0.04 -0.02 -0.00 -0.04 1.79 1.69 2dixA8 LYS 75 HG2 -0.07 -0.04 -0.07 -0.04 1.46 1.24 2dixA8 LYS 75 HG3 -0.08 0.12 -0.11 -0.04 1.46 1.35 2dixA8 LYS 75 HD2 -0.05 -0.09 -0.20 -0.04 1.69 1.31 2dixA8 LYS 75 HD3 -0.03 0.06 0.01 -0.04 1.68 1.68 2dixA8 LYS 75 HE2 -0.03 0.03 -0.03 -0.04 2.99 2.93 2dixA8 LYS 75 HE3 -0.03 -0.03 -0.05 -0.04 2.99 2.83 2dixA8 ALA 76 H -0.03 0.30 0.06 -0.55 8.40 8.18 2dixA8 ALA 76 HA -0.01 0.06 0.44 -0.75 4.34 4.07 2dixA8 ALA 76 HB3 -0.01 0.02 0.14 -0.04 1.41 1.52 2dixA8 ASN 77 H -0.01 0.24 0.13 -0.55 8.53 8.34 2dixA8 ASN 77 HA -0.00 -0.02 0.34 -0.75 4.76 4.33 2dixA8 ASN 77 HB2 -0.01 -0.07 0.18 -0.04 2.88 2.94 2dixA8 ASN 77 HB3 -0.00 -0.07 -0.02 -0.04 2.79 2.65 2dixA8 ASN 77 HD21 0.01 0.04 -0.41 -0.04 7.03 6.63 2dixA8 ASN 77 HD22 0.00 -0.03 -0.09 -0.04 7.74 7.59 2dixA8 ALA 78 H -0.02 0.14 -0.53 -0.55 8.40 7.45 2dixA8 ALA 78 HA -0.01 0.24 0.33 -0.75 4.34 4.14 2dixA8 ALA 78 HB3 0.00 0.01 -0.03 -0.04 1.41 1.35 2dixA8 SER 79 H 0.01 -0.03 -0.09 -0.55 8.46 7.81 2dixA8 SER 79 HA 0.02 -0.01 0.24 -0.75 4.49 3.99 2dixA8 SER 79 HB2 0.07 -0.02 0.07 -0.04 3.95 4.03 2dixA8 SER 79 HB3 0.05 0.01 -0.03 -0.04 3.93 3.91 2dixA8 GLY 80 H 0.02 0.13 0.19 -0.55 8.43 8.22 2dixA8 GLY 80 HA2 0.02 -0.05 0.30 -0.51 4.01 3.78 2dixA8 GLY 80 HA3 0.02 0.21 0.59 -0.51 4.01 4.32 2dixA8 PRO 81 HA 0.01 0.02 0.47 -0.51 4.44 4.43 2dixA8 PRO 81 HB2 0.00 -0.01 -0.06 -0.04 2.28 2.16 2dixA8 PRO 81 HB3 0.00 0.01 0.09 -0.04 2.02 2.09 2dixA8 PRO 81 HG2 0.01 0.04 0.08 -0.04 2.03 2.12 2dixA8 PRO 81 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 2dixA8 PRO 81 HD2 0.01 0.21 0.24 -0.04 3.68 4.10 2dixA8 PRO 81 HD3 0.01 0.10 0.19 -0.04 3.65 3.92 2dixA8 SER 82 H 0.00 0.13 0.13 -0.55 8.46 8.18 2dixA8 SER 82 HA 0.00 0.23 0.97 -0.75 4.49 4.94 2dixA8 SER 82 HB2 0.00 0.08 -0.02 -0.04 3.95 3.98 2dixA8 SER 82 HB3 0.00 -0.06 0.19 -0.04 3.93 4.03 2dixA8 SER 83 H 0.00 0.26 0.08 -0.55 8.46 8.26 2dixA8 SER 83 HA 0.00 0.21 0.90 -0.75 4.49 4.85 2dixA8 SER 83 HB2 0.00 -0.09 0.10 -0.04 3.95 3.92 2dixA8 SER 83 HB3 0.00 0.03 -0.10 -0.04 3.93 3.83 2dixA8 GLY 84 H 0.00 0.14 0.05 -0.55 8.43 8.08 2dixA8 GLY 84 HA2 0.00 0.13 0.21 -0.51 4.01 3.84 2dixA8 GLY 84 HA3 0.00 0.03 0.20 -0.51 4.01 3.74