============================================================================= 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 -12.243 7.753 -17.668 -99.200 -91.000 TYR 17 0.840 -12.905 16.779 -12.910 -99.200 -91.000 TYR 27 0.840 -5.985 6.405 -13.927 -99.200 -91.000 HIS 37 0.900 -0.131 -12.208 -2.342 -99.200 -91.000 PHE 41 1.000 2.194 -4.245 -11.899 -99.200 -91.000 PHE 43 1.000 -1.942 1.757 -13.041 -99.200 -91.000 HIS 64 0.900 -10.448 2.584 -4.750 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dixA12 GLY 1 HA2 0.00 -0.13 0.20 -0.51 4.01 3.58 2dixA12 GLY 1 HA3 0.00 -0.01 0.11 -0.51 4.01 3.60 2dixA12 SER 2 H 0.00 0.02 0.06 -0.55 8.46 8.00 2dixA12 SER 2 HA 0.00 -0.01 0.34 -0.75 4.49 4.07 2dixA12 SER 2 HB2 0.00 -0.03 0.09 -0.04 3.95 3.97 2dixA12 SER 2 HB3 0.00 0.02 0.08 -0.04 3.93 3.99 2dixA12 SER 3 H 0.00 0.02 0.16 -0.55 8.46 8.09 2dixA12 SER 3 HA 0.00 0.10 0.35 -0.75 4.49 4.19 2dixA12 SER 3 HB2 0.00 0.03 0.14 -0.04 3.95 4.08 2dixA12 SER 3 HB3 0.00 -0.04 0.09 -0.04 3.93 3.94 2dixA12 GLY 4 H 0.01 0.16 0.09 -0.55 8.43 8.15 2dixA12 GLY 4 HA2 0.01 -0.01 0.35 -0.51 4.01 3.85 2dixA12 GLY 4 HA3 0.01 0.14 0.92 -0.51 4.01 4.57 2dixA12 SER 5 H 0.00 0.27 -0.02 -0.55 8.46 8.17 2dixA12 SER 5 HA 0.00 0.03 0.26 -0.75 4.49 4.03 2dixA12 SER 5 HB2 0.00 0.07 -0.29 -0.04 3.95 3.69 2dixA12 SER 5 HB3 0.01 0.11 0.18 -0.04 3.93 4.18 2dixA12 SER 6 H 0.01 0.03 -0.11 -0.55 8.46 7.84 2dixA12 SER 6 HA 0.01 -0.01 0.23 -0.75 4.49 3.97 2dixA12 SER 6 HB2 0.00 -0.05 -0.02 -0.04 3.95 3.85 2dixA12 SER 6 HB3 0.01 0.13 -0.13 -0.04 3.93 3.90 2dixA12 GLY 7 H 0.01 -0.01 -0.44 -0.55 8.43 7.44 2dixA12 GLY 7 HA2 0.01 0.10 0.53 -0.51 4.01 4.14 2dixA12 GLY 7 HA3 0.01 0.05 0.24 -0.51 4.01 3.80 2dixA12 LYS 8 H 0.01 0.14 0.16 -0.55 8.42 8.17 2dixA12 LYS 8 HA 0.01 0.03 0.45 -0.75 4.32 4.06 2dixA12 LYS 8 HB2 0.00 0.01 0.11 -0.04 1.87 1.95 2dixA12 LYS 8 HB3 0.01 -0.05 0.03 -0.04 1.79 1.74 2dixA12 LYS 8 HG2 0.01 0.08 0.07 -0.04 1.46 1.57 2dixA12 LYS 8 HG3 0.01 0.03 0.04 -0.04 1.46 1.49 2dixA12 LYS 8 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.63 2dixA12 LYS 8 HD3 0.01 -0.06 0.04 -0.04 1.68 1.62 2dixA12 LYS 8 HE2 0.01 0.03 -0.00 -0.04 2.99 2.99 2dixA12 LYS 8 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2dixA12 THR 9 H 0.02 0.08 0.20 -0.55 8.28 8.02 2dixA12 THR 9 HA 0.04 0.25 0.52 -0.75 4.39 4.45 2dixA12 THR 9 HB 0.10 0.10 0.16 -0.04 4.32 4.64 2dixA12 THR 9 HG23 0.04 0.06 0.10 -0.04 1.22 1.37 2dixA12 PRO 10 HA -0.07 0.12 0.37 -0.51 4.44 4.35 2dixA12 PRO 10 HB2 -0.21 0.06 0.00 -0.04 2.28 2.08 2dixA12 PRO 10 HB3 -0.13 0.08 0.12 -0.04 2.02 2.04 2dixA12 PRO 10 HG2 -1.27 0.02 0.07 -0.04 2.03 0.80 2dixA12 PRO 10 HG3 -0.62 0.08 0.09 -0.04 2.03 1.53 2dixA12 PRO 10 HD2 -0.16 0.06 0.24 -0.04 3.68 3.78 2dixA12 PRO 10 HD3 -0.01 0.25 0.21 -0.04 3.65 4.06 2dixA12 ILE 11 H -0.12 -0.01 -0.56 -0.55 8.25 7.00 2dixA12 ILE 11 HA -0.06 0.21 0.72 -0.75 4.18 4.30 2dixA12 ILE 11 HB -0.07 -0.03 -0.00 -0.04 1.89 1.75 2dixA12 ILE 11 HG12 -0.23 -0.07 -0.09 -0.04 1.49 1.06 2dixA12 ILE 11 HG13 -0.06 0.05 -0.08 -0.04 1.21 1.08 2dixA12 ILE 11 HG23 -0.20 0.02 -0.08 -0.04 0.93 0.63 2dixA12 ILE 11 HD13 -0.12 0.01 -0.25 -0.04 0.88 0.48 2dixA12 GLN 12 H -0.02 0.02 -0.11 -0.55 8.47 7.81 2dixA12 GLN 12 HA 0.03 0.14 0.53 -0.75 4.36 4.30 2dixA12 GLN 12 HB2 0.01 -0.06 0.17 -0.04 2.15 2.23 2dixA12 GLN 12 HB3 0.02 0.08 -0.02 -0.04 2.02 2.06 2dixA12 GLN 12 HG2 -0.01 -0.06 0.02 -0.04 2.40 2.31 2dixA12 GLN 12 HG3 0.00 0.06 0.03 -0.04 2.39 2.44 2dixA12 GLN 12 HE21 -0.05 -0.08 -0.16 -0.04 6.97 6.63 2dixA12 GLN 12 HE22 -0.08 0.05 -0.08 -0.04 7.69 7.55 2dixA12 VAL 13 H 0.01 0.41 -0.06 -0.55 8.24 8.05 2dixA12 VAL 13 HA 0.04 0.08 0.31 -0.75 4.13 3.82 2dixA12 VAL 13 HB -0.00 -0.08 0.04 -0.04 2.12 2.03 2dixA12 VAL 13 HG13 -0.02 0.02 -0.17 -0.04 0.97 0.77 2dixA12 VAL 13 HG23 0.00 -0.00 -0.08 -0.04 0.95 0.82 2dixA12 LEU 14 H 0.04 0.15 -0.27 -0.55 8.37 7.74 2dixA12 LEU 14 HA 0.11 0.04 0.29 -0.75 4.35 4.04 2dixA12 LEU 14 HB2 0.06 0.20 0.13 -0.04 1.64 1.98 2dixA12 LEU 14 HB3 0.16 -0.05 0.08 -0.04 1.64 1.79 2dixA12 LEU 14 HG 0.05 -0.08 0.09 -0.04 1.64 1.65 2dixA12 LEU 14 HD13 0.09 0.04 0.09 -0.04 0.93 1.11 2dixA12 LEU 14 HD23 0.17 -0.01 -0.06 -0.04 0.89 0.94 2dixA12 HIS 15 H 0.19 0.23 -0.27 -0.55 8.41 8.01 2dixA12 HIS 15 HA 0.09 0.03 0.39 -0.75 4.63 4.38 2dixA12 HIS 15 HB2 0.02 0.03 0.14 -0.04 3.26 3.42 2dixA12 HIS 15 HB3 0.01 -0.01 0.18 -0.04 3.20 3.34 2dixA12 HIS 15 HD2 -0.01 -0.02 -0.06 -0.04 6.97 6.84 2dixA12 HIS 15 HE1 0.01 -0.01 -0.06 -0.04 7.75 7.65 2dixA12 GLU 16 H 0.16 0.37 -0.02 -0.55 8.60 8.56 2dixA12 GLU 16 HA -0.05 -0.06 0.33 -0.75 4.29 3.76 2dixA12 GLU 16 HB2 0.07 0.18 0.17 -0.04 2.09 2.46 2dixA12 GLU 16 HB3 0.04 -0.07 0.01 -0.04 1.99 1.93 2dixA12 GLU 16 HG2 0.08 -0.07 0.08 -0.04 2.34 2.39 2dixA12 GLU 16 HG3 0.10 0.09 0.16 -0.04 2.34 2.64 2dixA12 TYR 17 H 0.14 0.63 -0.55 -0.55 8.29 7.96 2dixA12 TYR 17 HA -0.03 -0.06 0.48 -0.75 4.56 4.20 2dixA12 TYR 17 HB2 -0.01 -0.10 0.04 -0.04 3.06 2.94 2dixA12 TYR 17 HB3 -0.01 0.25 0.21 -0.04 2.98 3.38 2dixA12 TYR 17 HD2 -0.01 0.01 0.02 -0.04 7.15 7.13 2dixA12 TYR 17 HE2 -0.01 -0.03 -0.05 -0.04 6.85 6.72 2dixA12 GLY 18 H 0.03 0.73 0.25 -0.55 8.43 8.91 2dixA12 GLY 18 HA2 -0.50 -0.10 0.40 -0.51 4.01 3.29 2dixA12 GLY 18 HA3 -0.17 0.04 0.48 -0.51 4.01 3.85 2dixA12 MET 19 H -0.23 0.33 -0.91 -0.55 8.47 7.12 2dixA12 MET 19 HA -0.16 -0.06 0.23 -0.75 4.52 3.78 2dixA12 MET 19 HB2 -0.12 0.30 0.18 -0.04 2.15 2.46 2dixA12 MET 19 HB3 -0.10 -0.09 -0.01 -0.04 2.03 1.79 2dixA12 MET 19 HG2 -0.17 -0.08 -0.06 -0.04 2.63 2.28 2dixA12 MET 19 HG3 -0.30 0.10 -0.10 -0.04 2.56 2.22 2dixA12 MET 19 HE3 -0.11 -0.03 -0.07 -0.04 2.10 1.86 2dixA12 LYS 20 H -0.18 0.50 0.11 -0.55 8.42 8.29 2dixA12 LYS 20 HA -0.08 -0.02 0.42 -0.75 4.32 3.88 2dixA12 LYS 20 HB2 -0.18 0.18 0.20 -0.04 1.87 2.03 2dixA12 LYS 20 HB3 -0.08 -0.04 -0.00 -0.04 1.79 1.62 2dixA12 LYS 20 HG2 0.00 -0.04 0.06 -0.04 1.46 1.44 2dixA12 LYS 20 HG3 -0.03 -0.04 0.10 -0.04 1.46 1.45 2dixA12 LYS 20 HD2 -0.00 -0.06 0.05 -0.04 1.69 1.64 2dixA12 LYS 20 HD3 -0.05 0.11 0.19 -0.04 1.68 1.89 2dixA12 LYS 20 HE2 0.10 0.06 0.15 -0.04 2.99 3.25 2dixA12 LYS 20 HE3 0.09 -0.05 0.03 -0.04 2.99 3.02 2dixA12 THR 21 H -0.38 0.30 -0.35 -0.55 8.28 7.30 2dixA12 THR 21 HA -0.11 0.08 0.57 -0.75 4.39 4.18 2dixA12 THR 21 HB -0.10 -0.06 0.17 -0.04 4.32 4.29 2dixA12 THR 21 HG23 -0.23 -0.00 -0.04 -0.04 1.22 0.91 2dixA12 LYS 22 H -0.12 0.49 -0.83 -0.55 8.42 7.41 2dixA12 LYS 22 HA -0.08 0.04 0.33 -0.75 4.32 3.85 2dixA12 LYS 22 HB2 -0.05 0.04 -0.12 -0.04 1.87 1.69 2dixA12 LYS 22 HB3 -0.04 -0.09 0.21 -0.04 1.79 1.82 2dixA12 LYS 22 HG2 -0.05 0.13 -0.00 -0.04 1.46 1.49 2dixA12 LYS 22 HG3 -0.04 -0.08 0.01 -0.04 1.46 1.31 2dixA12 LYS 22 HD2 -0.04 -0.07 0.08 -0.04 1.69 1.62 2dixA12 LYS 22 HD3 -0.05 0.17 0.10 -0.04 1.68 1.86 2dixA12 LYS 22 HE2 -0.03 -0.04 0.04 -0.04 2.99 2.92 2dixA12 LYS 22 HE3 -0.03 0.02 0.05 -0.04 2.99 2.99 2dixA12 ASN 23 H -0.15 0.54 -0.83 -0.55 8.53 7.54 2dixA12 ASN 23 HA -0.05 0.05 0.90 -0.75 4.76 4.90 2dixA12 ASN 23 HB2 -0.09 -0.06 0.10 -0.04 2.88 2.79 2dixA12 ASN 23 HB3 -0.04 -0.16 0.05 -0.04 2.79 2.59 2dixA12 ASN 23 HD21 -0.05 -0.15 0.04 -0.04 7.03 6.82 2dixA12 ASN 23 HD22 -0.03 -0.09 0.02 -0.04 7.74 7.59 2dixA12 ILE 24 H -0.04 0.14 0.03 -0.55 8.25 7.84 2dixA12 ILE 24 HA -0.07 0.17 0.65 -0.75 4.18 4.17 2dixA12 ILE 24 HB 0.03 -0.04 -0.01 -0.04 1.89 1.83 2dixA12 ILE 24 HG12 -0.05 0.00 -0.16 -0.04 1.49 1.24 2dixA12 ILE 24 HG13 -0.02 -0.02 -0.10 -0.04 1.21 1.03 2dixA12 ILE 24 HG23 0.11 0.02 -0.13 -0.04 0.93 0.89 2dixA12 ILE 24 HD13 -0.21 0.03 -0.34 -0.04 0.88 0.32 2dixA12 PRO 25 HA -0.03 0.12 0.35 -0.51 4.44 4.38 2dixA12 PRO 25 HB2 -0.03 0.02 -0.08 -0.04 2.28 2.15 2dixA12 PRO 25 HB3 0.04 0.01 -0.03 -0.04 2.02 2.01 2dixA12 PRO 25 HG2 0.48 -0.01 0.09 -0.04 2.03 2.55 2dixA12 PRO 25 HG3 0.23 -0.02 -0.18 -0.04 2.03 2.01 2dixA12 PRO 25 HD2 0.09 0.06 0.20 -0.04 3.68 3.99 2dixA12 PRO 25 HD3 0.03 0.25 0.23 -0.04 3.65 4.11 2dixA12 VAL 26 H -0.07 0.27 0.29 -0.55 8.24 8.18 2dixA12 VAL 26 HA 0.11 0.08 0.57 -0.75 4.13 4.14 2dixA12 VAL 26 HB 0.04 -0.04 0.06 -0.04 2.12 2.13 2dixA12 VAL 26 HG13 0.02 0.04 0.06 -0.04 0.97 1.05 2dixA12 VAL 26 HG23 -0.04 0.02 0.07 -0.04 0.95 0.95 2dixA12 TYR 27 H 0.19 0.18 0.12 -0.55 8.29 8.23 2dixA12 TYR 27 HA 0.05 0.25 0.83 -0.75 4.56 4.94 2dixA12 TYR 27 HB2 -0.22 -0.00 0.10 -0.04 3.06 2.90 2dixA12 TYR 27 HB3 -0.76 -0.07 -0.07 -0.04 2.98 2.03 2dixA12 TYR 27 HD2 -0.27 -0.03 -0.15 -0.04 7.15 6.66 2dixA12 TYR 27 HE2 -0.05 0.05 -0.10 -0.04 6.85 6.70 2dixA12 GLU 28 H 0.29 0.27 0.19 -0.55 8.60 8.80 2dixA12 GLU 28 HA 0.30 0.19 0.94 -0.75 4.29 4.97 2dixA12 GLU 28 HB2 0.12 0.03 -0.11 -0.04 2.09 2.09 2dixA12 GLU 28 HB3 0.11 -0.01 0.05 -0.04 1.99 2.10 2dixA12 GLU 28 HG2 0.06 0.02 -0.07 -0.04 2.34 2.31 2dixA12 GLU 28 HG3 0.07 0.02 -0.29 -0.04 2.34 2.10 2dixA12 CYS 29 H 0.10 0.20 0.07 -0.55 8.50 8.32 2dixA12 CYS 29 HA -0.20 0.38 0.71 -0.75 4.58 4.71 2dixA12 CYS 29 HB2 -0.02 0.02 0.10 -0.04 2.97 3.03 2dixA12 CYS 29 HB3 -0.01 0.02 -0.14 -0.04 2.97 2.79 2dixA12 GLU 30 H -0.04 0.49 0.22 -0.55 8.60 8.72 2dixA12 GLU 30 HA -0.02 0.12 0.53 -0.75 4.29 4.17 2dixA12 GLU 30 HB2 -0.03 -0.14 0.20 -0.04 2.09 2.09 2dixA12 GLU 30 HB3 -0.02 0.02 0.02 -0.04 1.99 1.97 2dixA12 GLU 30 HG2 0.01 0.02 -0.04 -0.04 2.34 2.29 2dixA12 GLU 30 HG3 0.02 0.04 -0.04 -0.04 2.34 2.32 2dixA12 ARG 31 H -0.07 0.07 0.14 -0.55 8.46 8.05 2dixA12 ARG 31 HA -0.11 0.15 0.64 -0.75 4.34 4.26 2dixA12 ARG 31 HB2 -0.09 -0.10 0.16 -0.04 1.90 1.83 2dixA12 ARG 31 HB3 -0.10 0.04 -0.01 -0.04 1.80 1.69 2dixA12 ARG 31 HG2 -0.05 0.07 -0.04 -0.04 1.67 1.60 2dixA12 ARG 31 HG3 -0.04 -0.02 0.04 -0.04 1.67 1.60 2dixA12 ARG 31 HD2 -0.03 0.04 -0.02 -0.04 3.22 3.16 2dixA12 ARG 31 HD3 -0.04 -0.03 -0.01 -0.04 3.22 3.10 2dixA12 SER 32 H -0.19 0.23 0.11 -0.55 8.46 8.07 2dixA12 SER 32 HA -0.81 0.30 0.98 -0.75 4.49 4.21 2dixA12 SER 32 HB2 -0.26 0.02 0.16 -0.04 3.95 3.84 2dixA12 SER 32 HB3 -0.79 -0.04 -0.01 -0.04 3.93 3.05 2dixA12 ASP 33 H -0.36 0.44 0.14 -0.55 8.40 8.07 2dixA12 ASP 33 HA -0.14 0.20 0.96 -0.75 4.63 4.90 2dixA12 ASP 33 HB2 -0.12 -0.01 0.12 -0.04 2.71 2.66 2dixA12 ASP 33 HB3 -0.08 0.00 -0.05 -0.04 2.70 2.53 2dixA12 VAL 34 H -0.07 0.28 0.10 -0.55 8.24 7.99 2dixA12 VAL 34 HA -0.02 0.08 0.97 -0.75 4.13 4.41 2dixA12 VAL 34 HB 0.02 0.07 -0.03 -0.04 2.12 2.15 2dixA12 VAL 34 HG13 0.06 0.01 -0.15 -0.04 0.97 0.85 2dixA12 VAL 34 HG23 -0.01 0.01 0.12 -0.04 0.95 1.03 2dixA12 GLN 35 H -0.01 0.04 0.10 -0.55 8.47 8.05 2dixA12 GLN 35 HA -0.00 0.23 0.88 -0.75 4.36 4.72 2dixA12 GLN 35 HB2 -0.01 -0.03 -0.01 -0.04 2.15 2.06 2dixA12 GLN 35 HB3 -0.00 0.02 -0.00 -0.04 2.02 2.00 2dixA12 GLN 35 HG2 -0.01 0.09 -0.08 -0.04 2.40 2.35 2dixA12 GLN 35 HG3 -0.03 -0.13 -0.50 -0.04 2.39 1.69 2dixA12 GLN 35 HE21 -0.01 0.03 -0.03 -0.04 6.97 6.91 2dixA12 GLN 35 HE22 -0.01 0.00 -0.04 -0.04 7.69 7.60 2dixA12 ILE 36 H -0.01 -0.04 0.08 -0.55 8.25 7.74 2dixA12 ILE 36 HA 0.06 0.27 0.89 -0.75 4.18 4.64 2dixA12 ILE 36 HB 0.18 -0.09 0.13 -0.04 1.89 2.07 2dixA12 ILE 36 HG12 -0.11 -0.00 -0.35 -0.04 1.49 0.99 2dixA12 ILE 36 HG13 -0.04 0.03 -0.01 -0.04 1.21 1.16 2dixA12 ILE 36 HG23 0.04 0.01 -0.18 -0.04 0.93 0.77 2dixA12 ILE 36 HD13 -0.02 -0.02 -0.01 -0.04 0.88 0.80 2dixA12 HIS 37 H 0.26 0.15 0.11 -0.55 8.41 8.39 2dixA12 HIS 37 HA 0.02 0.07 0.34 -0.75 4.63 4.30 2dixA12 HIS 37 HB2 0.01 0.04 0.07 -0.04 3.26 3.33 2dixA12 HIS 37 HB3 0.01 0.02 0.16 -0.04 3.20 3.35 2dixA12 HIS 37 HD2 0.01 0.01 -0.07 -0.04 6.97 6.88 2dixA12 HIS 37 HE1 0.01 0.05 0.05 -0.04 7.75 7.82 2dixA12 VAL 38 H -1.34 0.03 -0.23 -0.55 8.24 6.16 2dixA12 VAL 38 HA -0.18 0.17 0.91 -0.75 4.13 4.28 2dixA12 VAL 38 HB -0.43 -0.02 0.07 -0.04 2.12 1.70 2dixA12 VAL 38 HG13 -0.41 -0.01 0.14 -0.04 0.97 0.65 2dixA12 VAL 38 HG23 -0.07 0.04 0.04 -0.04 0.95 0.92 2dixA12 PRO 39 HA -0.01 0.03 0.50 -0.51 4.44 4.44 2dixA12 PRO 39 HB2 0.20 -0.02 0.03 -0.04 2.28 2.45 2dixA12 PRO 39 HB3 0.08 -0.01 0.17 -0.04 2.02 2.22 2dixA12 PRO 39 HG2 0.32 -0.14 -0.03 -0.04 2.03 2.14 2dixA12 PRO 39 HG3 0.22 0.08 0.05 -0.04 2.03 2.34 2dixA12 PRO 39 HD2 0.00 -0.04 0.32 -0.04 3.68 3.92 2dixA12 PRO 39 HD3 0.01 0.48 0.15 -0.04 3.65 4.25 2dixA12 THR 40 H -0.08 0.48 0.20 -0.55 8.28 8.34 2dixA12 THR 40 HA 0.08 0.04 0.57 -0.75 4.39 4.32 2dixA12 THR 40 HB -0.03 -0.08 -0.14 -0.04 4.32 4.03 2dixA12 THR 40 HG23 -0.02 0.07 -0.17 -0.04 1.22 1.06 2dixA12 PHE 41 H 0.20 0.57 -0.16 -0.55 8.34 8.40 2dixA12 PHE 41 HA -0.13 0.43 1.06 -0.75 4.62 5.23 2dixA12 PHE 41 HB2 -0.15 -0.20 0.15 -0.04 3.15 2.92 2dixA12 PHE 41 HB3 -0.42 0.04 -0.09 -0.04 3.06 2.54 2dixA12 PHE 41 HD2 -0.15 -0.05 -0.26 -0.04 7.28 6.78 2dixA12 PHE 41 HE2 -0.06 0.04 -0.10 -0.04 7.38 7.23 2dixA12 PHE 41 HZ -0.04 0.06 -0.09 -0.04 7.32 7.21 2dixA12 THR 42 H -0.11 0.48 0.17 -0.55 8.28 8.27 2dixA12 THR 42 HA 0.03 0.23 0.67 -0.75 4.39 4.56 2dixA12 THR 42 HB -0.04 -0.20 0.26 -0.04 4.32 4.30 2dixA12 THR 42 HG23 0.02 0.02 -0.19 -0.04 1.22 1.03 2dixA12 PHE 43 H 0.18 0.44 0.17 -0.55 8.34 8.58 2dixA12 PHE 43 HA 0.09 0.33 0.65 -0.75 4.62 4.94 2dixA12 PHE 43 HB2 0.12 0.08 -0.01 -0.04 3.15 3.31 2dixA12 PHE 43 HB3 0.17 0.03 -0.14 -0.04 3.06 3.08 2dixA12 PHE 43 HD2 0.12 -0.03 -0.36 -0.04 7.28 6.97 2dixA12 PHE 43 HE2 0.05 0.01 -0.22 -0.04 7.38 7.17 2dixA12 PHE 43 HZ -0.00 0.02 -0.09 -0.04 7.32 7.21 2dixA12 ARG 44 H 0.25 0.38 0.32 -0.55 8.46 8.85 2dixA12 ARG 44 HA 0.05 0.17 1.12 -0.75 4.34 4.93 2dixA12 ARG 44 HB2 0.05 -0.05 0.02 -0.04 1.90 1.88 2dixA12 ARG 44 HB3 0.05 -0.06 0.17 -0.04 1.80 1.93 2dixA12 ARG 44 HG2 -0.00 0.06 -0.30 -0.04 1.67 1.39 2dixA12 ARG 44 HG3 0.01 0.01 -0.12 -0.04 1.67 1.53 2dixA12 ARG 44 HD2 0.02 -0.04 -0.07 -0.04 3.22 3.09 2dixA12 ARG 44 HD3 0.01 0.03 -0.13 -0.04 3.22 3.09 2dixA12 VAL 45 H -0.04 0.58 0.30 -0.55 8.24 8.52 2dixA12 VAL 45 HA -0.37 0.50 0.92 -0.75 4.13 4.44 2dixA12 VAL 45 HB -0.24 -0.06 -0.13 -0.04 2.12 1.65 2dixA12 VAL 45 HG13 -0.06 0.03 0.07 -0.04 0.97 0.96 2dixA12 VAL 45 HG23 -0.43 0.01 -0.15 -0.04 0.95 0.34 2dixA12 THR 46 H -0.15 0.26 0.21 -0.55 8.28 8.05 2dixA12 THR 46 HA -0.04 0.28 1.10 -0.75 4.39 4.97 2dixA12 THR 46 HB -0.03 -0.05 0.16 -0.04 4.32 4.35 2dixA12 THR 46 HG23 -0.01 0.02 -0.22 -0.04 1.22 0.97 2dixA12 VAL 47 H -0.02 0.76 0.15 -0.55 8.24 8.58 2dixA12 VAL 47 HA -0.01 0.18 0.86 -0.75 4.13 4.42 2dixA12 VAL 47 HB 0.04 -0.04 0.13 -0.04 2.12 2.20 2dixA12 VAL 47 HG13 0.10 0.01 -0.11 -0.04 0.97 0.93 2dixA12 VAL 47 HG23 0.02 0.00 -0.19 -0.04 0.95 0.74 2dixA12 GLY 48 H -0.01 0.22 -0.00 -0.55 8.43 8.09 2dixA12 GLY 48 HA2 -0.01 0.07 0.35 -0.51 4.01 3.91 2dixA12 GLY 48 HA3 0.01 0.01 0.42 -0.51 4.01 3.94 2dixA12 ASP 49 H 0.01 0.14 0.37 -0.55 8.40 8.37 2dixA12 ASP 49 HA 0.00 0.20 0.84 -0.75 4.63 4.92 2dixA12 ASP 49 HB2 0.01 -0.02 0.01 -0.04 2.71 2.67 2dixA12 ASP 49 HB3 0.01 -0.00 0.01 -0.04 2.70 2.68 2dixA12 ILE 50 H 0.01 0.30 0.21 -0.55 8.25 8.22 2dixA12 ILE 50 HA 0.00 0.08 0.63 -0.75 4.18 4.14 2dixA12 ILE 50 HB 0.01 0.01 0.18 -0.04 1.89 2.05 2dixA12 ILE 50 HG12 0.00 0.02 -0.00 -0.04 1.49 1.48 2dixA12 ILE 50 HG13 0.01 -0.10 0.07 -0.04 1.21 1.15 2dixA12 ILE 50 HG23 -0.00 -0.00 -0.08 -0.04 0.93 0.81 2dixA12 ILE 50 HD13 0.02 -0.00 -0.01 -0.04 0.88 0.84 2dixA12 THR 51 H -0.00 0.20 0.15 -0.55 8.28 8.08 2dixA12 THR 51 HA -0.02 0.30 1.09 -0.75 4.39 5.00 2dixA12 THR 51 HB -0.00 -0.00 0.09 -0.04 4.32 4.36 2dixA12 THR 51 HG23 -0.01 -0.01 -0.19 -0.04 1.22 0.97 2dixA12 CYS 52 H -0.03 0.74 0.33 -0.55 8.50 9.00 2dixA12 CYS 52 HA 0.00 0.19 0.96 -0.75 4.58 4.98 2dixA12 CYS 52 HB2 -0.01 0.01 0.07 -0.04 2.97 3.00 2dixA12 CYS 52 HB3 0.01 -0.01 0.19 -0.04 2.97 3.11 2dixA12 THR 53 H 0.02 0.23 0.27 -0.55 8.28 8.24 2dixA12 THR 53 HA 0.05 0.26 1.09 -0.75 4.39 5.03 2dixA12 THR 53 HB 0.05 -0.05 -0.05 -0.04 4.32 4.23 2dixA12 THR 53 HG23 0.02 0.02 -0.39 -0.04 1.22 0.83 2dixA12 GLY 54 H 0.12 0.65 0.25 -0.55 8.43 8.90 2dixA12 GLY 54 HA2 0.07 0.20 0.93 -0.51 4.01 4.70 2dixA12 GLY 54 HA3 0.12 0.04 0.39 -0.51 4.01 4.06 2dixA12 GLU 55 H 0.05 0.23 0.05 -0.55 8.60 8.38 2dixA12 GLU 55 HA 0.04 0.16 0.82 -0.75 4.29 4.56 2dixA12 GLU 55 HB2 0.01 -0.03 0.01 -0.04 2.09 2.04 2dixA12 GLU 55 HB3 0.02 0.05 0.06 -0.04 1.99 2.08 2dixA12 GLU 55 HG2 0.01 0.08 -0.27 -0.04 2.34 2.11 2dixA12 GLU 55 HG3 -0.01 -0.05 -0.05 -0.04 2.34 2.19 2dixA12 GLY 56 H 0.03 0.15 0.02 -0.55 8.43 8.09 2dixA12 GLY 56 HA2 0.02 0.05 0.35 -0.51 4.01 3.91 2dixA12 GLY 56 HA3 0.03 0.18 0.70 -0.51 4.01 4.42 2dixA12 THR 57 H 0.07 0.20 0.07 -0.55 8.28 8.07 2dixA12 THR 57 HA 0.04 0.41 0.97 -0.75 4.39 5.06 2dixA12 THR 57 HB 0.06 -0.30 0.15 -0.04 4.32 4.19 2dixA12 THR 57 HG23 0.02 0.06 0.17 -0.04 1.22 1.43 2dixA12 SER 58 H 0.06 0.21 0.20 -0.55 8.46 8.39 2dixA12 SER 58 HA 0.25 0.13 0.62 -0.75 4.49 4.73 2dixA12 SER 58 HB2 0.19 0.12 -0.11 -0.04 3.95 4.11 2dixA12 SER 58 HB3 0.01 0.02 0.11 -0.04 3.93 4.03 2dixA12 LYS 59 H -0.27 0.23 0.10 -0.55 8.42 7.93 2dixA12 LYS 59 HA 0.34 0.05 0.25 -0.75 4.32 4.20 2dixA12 LYS 59 HB2 -0.07 0.00 0.02 -0.04 1.87 1.78 2dixA12 LYS 59 HB3 0.06 0.08 0.01 -0.04 1.79 1.90 2dixA12 LYS 59 HG2 0.23 0.06 0.01 -0.04 1.46 1.72 2dixA12 LYS 59 HG3 -0.34 -0.08 0.08 -0.04 1.46 1.09 2dixA12 LYS 59 HD2 -0.21 -0.01 0.01 -0.04 1.69 1.44 2dixA12 LYS 59 HD3 -0.07 0.06 -0.01 -0.04 1.68 1.62 2dixA12 LYS 59 HE2 -0.23 0.05 -0.01 -0.04 2.99 2.77 2dixA12 LYS 59 HE3 -0.45 0.00 -0.01 -0.04 2.99 2.49 2dixA12 LYS 60 H -0.00 -0.08 -0.87 -0.55 8.42 6.91 2dixA12 LYS 60 HA 0.01 0.09 0.33 -0.75 4.32 3.99 2dixA12 LYS 60 HB2 0.01 -0.14 0.12 -0.04 1.87 1.82 2dixA12 LYS 60 HB3 0.01 0.07 0.01 -0.04 1.79 1.84 2dixA12 LYS 60 HG2 -0.01 0.06 0.02 -0.04 1.46 1.49 2dixA12 LYS 60 HG3 -0.02 -0.06 0.01 -0.04 1.46 1.36 2dixA12 LYS 60 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 2dixA12 LYS 60 HD3 0.01 0.05 0.01 -0.04 1.68 1.70 2dixA12 LYS 60 HE2 -0.01 -0.03 0.04 -0.04 2.99 2.95 2dixA12 LYS 60 HE3 -0.00 -0.04 0.06 -0.04 2.99 2.96 2dixA12 LEU 61 H 0.05 0.06 0.04 -0.55 8.37 7.98 2dixA12 LEU 61 HA 0.06 0.18 0.76 -0.75 4.35 4.60 2dixA12 LEU 61 HB2 0.02 0.07 0.04 -0.04 1.64 1.72 2dixA12 LEU 61 HB3 0.04 -0.07 0.13 -0.04 1.64 1.71 2dixA12 LEU 61 HG 0.07 -0.03 -0.28 -0.04 1.64 1.36 2dixA12 LEU 61 HD13 0.09 -0.01 -0.12 -0.04 0.93 0.85 2dixA12 LEU 61 HD23 0.03 0.02 -0.07 -0.04 0.89 0.84 2dixA12 ALA 62 H 0.11 0.11 -0.12 -0.55 8.40 7.95 2dixA12 ALA 62 HA 0.14 -0.00 0.25 -0.75 4.34 3.98 2dixA12 ALA 62 HB3 0.21 0.00 -0.08 -0.04 1.41 1.50 2dixA12 LYS 63 H 0.23 0.21 -0.69 -0.55 8.42 7.61 2dixA12 LYS 63 HA 0.12 -0.00 0.36 -0.75 4.32 4.04 2dixA12 LYS 63 HB2 0.09 0.05 0.11 -0.04 1.87 2.08 2dixA12 LYS 63 HB3 0.01 0.07 0.04 -0.04 1.79 1.87 2dixA12 LYS 63 HG2 -0.28 0.02 -0.04 -0.04 1.46 1.11 2dixA12 LYS 63 HG3 -0.34 -0.05 -0.05 -0.04 1.46 0.97 2dixA12 LYS 63 HD2 -1.55 -0.06 -0.06 -0.04 1.69 -0.03 2dixA12 LYS 63 HD3 -0.42 -0.01 -0.02 -0.04 1.68 1.19 2dixA12 LYS 63 HE2 -0.78 0.02 -0.04 -0.04 2.99 2.15 2dixA12 LYS 63 HE3 -1.23 -0.01 -0.07 -0.04 2.99 1.65 2dixA12 HIS 64 H 0.17 0.29 -0.09 -0.55 8.41 8.23 2dixA12 HIS 64 HA 0.02 -0.06 0.33 -0.75 4.63 4.16 2dixA12 HIS 64 HB2 0.02 0.12 0.25 -0.04 3.26 3.61 2dixA12 HIS 64 HB3 0.03 -0.00 0.07 -0.04 3.20 3.26 2dixA12 HIS 64 HD2 0.02 0.02 -0.07 -0.04 6.97 6.89 2dixA12 HIS 64 HE1 -0.00 -0.03 0.07 -0.04 7.75 7.74 2dixA12 ARG 65 H 0.17 0.52 -0.31 -0.55 8.46 8.28 2dixA12 ARG 65 HA 0.09 0.02 0.41 -0.75 4.34 4.10 2dixA12 ARG 65 HB2 0.12 0.07 -0.00 -0.04 1.90 2.04 2dixA12 ARG 65 HB3 0.08 0.01 -0.05 -0.04 1.80 1.81 2dixA12 ARG 65 HG2 0.07 0.01 0.00 -0.04 1.67 1.71 2dixA12 ARG 65 HG3 0.10 -0.04 -0.07 -0.04 1.67 1.63 2dixA12 ARG 65 HD2 0.07 -0.08 -0.14 -0.04 3.22 3.03 2dixA12 ARG 65 HD3 0.07 0.03 -0.08 -0.04 3.22 3.20 2dixA12 ALA 66 H 0.14 0.65 -0.04 -0.55 8.40 8.61 2dixA12 ALA 66 HA 0.08 -0.03 0.15 -0.75 4.34 3.79 2dixA12 ALA 66 HB3 0.20 0.03 0.04 -0.04 1.41 1.63 2dixA12 ALA 67 H 0.12 0.59 -0.22 -0.55 8.40 8.34 2dixA12 ALA 67 HA 0.10 -0.01 0.42 -0.75 4.34 4.10 2dixA12 ALA 67 HB3 0.07 -0.01 0.01 -0.04 1.41 1.43 2dixA12 GLU 68 H -0.01 0.49 -0.17 -0.55 8.60 8.37 2dixA12 GLU 68 HA -0.04 -0.07 0.40 -0.75 4.29 3.83 2dixA12 GLU 68 HB2 0.02 0.10 0.30 -0.04 2.09 2.47 2dixA12 GLU 68 HB3 0.02 -0.04 0.00 -0.04 1.99 1.92 2dixA12 GLU 68 HG2 -0.05 -0.08 0.09 -0.04 2.34 2.26 2dixA12 GLU 68 HG3 -0.10 0.18 0.06 -0.04 2.34 2.43 2dixA12 ALA 69 H 0.02 0.67 -0.15 -0.55 8.40 8.39 2dixA12 ALA 69 HA 0.01 -0.02 0.32 -0.75 4.34 3.89 2dixA12 ALA 69 HB3 0.01 0.04 0.08 -0.04 1.41 1.50 2dixA12 ALA 70 H -0.01 0.30 -0.12 -0.55 8.40 8.03 2dixA12 ALA 70 HA -0.01 -0.03 0.32 -0.75 4.34 3.87 2dixA12 ALA 70 HB3 -0.00 0.02 0.09 -0.04 1.41 1.48 2dixA12 ILE 71 H -0.01 0.45 -0.05 -0.55 8.25 8.09 2dixA12 ILE 71 HA -0.10 -0.03 0.35 -0.75 4.18 3.65 2dixA12 ILE 71 HB -0.03 0.11 0.22 -0.04 1.89 2.14 2dixA12 ILE 71 HG12 -0.03 -0.09 0.06 -0.04 1.49 1.39 2dixA12 ILE 71 HG13 -0.01 0.39 0.14 -0.04 1.21 1.69 2dixA12 ILE 71 HG23 -0.06 -0.03 -0.11 -0.04 0.93 0.70 2dixA12 ILE 71 HD13 -0.03 -0.10 0.03 -0.04 0.88 0.74 2dixA12 ASN 72 H -0.02 0.61 0.02 -0.55 8.53 8.58 2dixA12 ASN 72 HA -0.03 -0.05 0.37 -0.75 4.76 4.29 2dixA12 ASN 72 HB2 -0.01 0.27 0.17 -0.04 2.88 3.27 2dixA12 ASN 72 HB3 -0.01 -0.07 0.02 -0.04 2.79 2.69 2dixA12 ASN 72 HD21 0.00 0.02 -0.11 -0.04 7.03 6.90 2dixA12 ASN 72 HD22 0.01 -0.06 -0.02 -0.04 7.74 7.62 2dixA12 ILE 73 H -0.03 0.61 -0.50 -0.55 8.25 7.78 2dixA12 ILE 73 HA -0.02 -0.02 0.73 -0.75 4.18 4.11 2dixA12 ILE 73 HB -0.02 0.20 0.24 -0.04 1.89 2.27 2dixA12 ILE 73 HG12 -0.01 -0.06 0.02 -0.04 1.49 1.40 2dixA12 ILE 73 HG13 -0.01 0.03 -0.04 -0.04 1.21 1.16 2dixA12 ILE 73 HG23 -0.01 -0.04 -0.09 -0.04 0.93 0.75 2dixA12 ILE 73 HD13 -0.00 -0.02 -0.14 -0.04 0.88 0.67 2dixA12 LEU 74 H -0.06 0.72 0.25 -0.55 8.37 8.73 2dixA12 LEU 74 HA -0.06 -0.09 0.33 -0.75 4.35 3.78 2dixA12 LEU 74 HB2 -0.20 0.06 0.12 -0.04 1.64 1.58 2dixA12 LEU 74 HB3 -0.39 0.00 0.01 -0.04 1.64 1.22 2dixA12 LEU 74 HG -0.08 0.04 0.01 -0.04 1.64 1.56 2dixA12 LEU 74 HD13 0.00 0.01 -0.07 -0.04 0.93 0.83 2dixA12 LEU 74 HD23 -0.20 -0.02 -0.09 -0.04 0.89 0.54 2dixA12 LYS 75 H -0.07 0.30 -0.92 -0.55 8.42 7.17 2dixA12 LYS 75 HA -0.07 0.12 0.64 -0.75 4.32 4.26 2dixA12 LYS 75 HB2 -0.04 0.04 0.10 -0.04 1.87 1.93 2dixA12 LYS 75 HB3 -0.04 -0.02 -0.02 -0.04 1.79 1.67 2dixA12 LYS 75 HG2 -0.07 -0.03 -0.11 -0.04 1.46 1.20 2dixA12 LYS 75 HG3 -0.09 0.13 -0.17 -0.04 1.46 1.29 2dixA12 LYS 75 HD2 -0.05 -0.10 -0.28 -0.04 1.69 1.22 2dixA12 LYS 75 HD3 -0.04 0.05 -0.05 -0.04 1.68 1.61 2dixA12 LYS 75 HE2 -0.03 0.03 -0.04 -0.04 2.99 2.91 2dixA12 LYS 75 HE3 -0.04 -0.02 -0.07 -0.04 2.99 2.82 2dixA12 ALA 76 H -0.03 0.33 0.15 -0.55 8.40 8.30 2dixA12 ALA 76 HA -0.02 0.05 0.45 -0.75 4.34 4.07 2dixA12 ALA 76 HB3 -0.01 0.03 0.17 -0.04 1.41 1.57 2dixA12 ASN 77 H -0.02 0.39 0.16 -0.55 8.53 8.51 2dixA12 ASN 77 HA -0.01 0.05 0.43 -0.75 4.76 4.48 2dixA12 ASN 77 HB2 -0.01 0.13 0.04 -0.04 2.88 2.99 2dixA12 ASN 77 HB3 -0.00 -0.07 -0.03 -0.04 2.79 2.65 2dixA12 ASN 77 HD21 -0.00 -0.02 0.01 -0.04 7.03 6.98 2dixA12 ASN 77 HD22 -0.00 -0.01 0.01 -0.04 7.74 7.70 2dixA12 ALA 78 H -0.03 0.16 -0.77 -0.55 8.40 7.22 2dixA12 ALA 78 HA -0.03 0.33 0.24 -0.75 4.34 4.13 2dixA12 ALA 78 HB3 -0.01 0.03 -0.08 -0.04 1.41 1.32 2dixA12 SER 79 H -0.00 -0.06 -0.50 -0.55 8.46 7.36 2dixA12 SER 79 HA 0.02 -0.00 0.27 -0.75 4.49 4.02 2dixA12 SER 79 HB2 0.04 -0.03 0.06 -0.04 3.95 3.98 2dixA12 SER 79 HB3 0.05 -0.03 -0.03 -0.04 3.93 3.88 2dixA12 GLY 80 H 0.02 0.06 0.16 -0.55 8.43 8.13 2dixA12 GLY 80 HA2 0.03 -0.02 0.39 -0.51 4.01 3.90 2dixA12 GLY 80 HA3 0.05 0.17 0.93 -0.51 4.01 4.65 2dixA12 PRO 81 HA 0.01 0.12 0.44 -0.51 4.44 4.50 2dixA12 PRO 81 HB2 0.01 0.06 -0.03 -0.04 2.28 2.28 2dixA12 PRO 81 HB3 0.01 0.02 0.11 -0.04 2.02 2.11 2dixA12 PRO 81 HG2 0.01 0.01 0.11 -0.04 2.03 2.11 2dixA12 PRO 81 HG3 0.00 0.06 0.09 -0.04 2.03 2.14 2dixA12 PRO 81 HD2 0.02 0.13 0.25 -0.04 3.68 4.03 2dixA12 PRO 81 HD3 0.01 0.12 0.19 -0.04 3.65 3.93 2dixA12 SER 82 H 0.02 0.09 -0.10 -0.55 8.46 7.92 2dixA12 SER 82 HA 0.01 0.04 0.30 -0.75 4.49 4.09 2dixA12 SER 82 HB2 0.03 0.01 0.09 -0.04 3.95 4.04 2dixA12 SER 82 HB3 0.04 -0.03 0.01 -0.04 3.93 3.91 2dixA12 SER 83 H 0.02 0.15 -0.39 -0.55 8.46 7.70 2dixA12 SER 83 HA 0.01 0.10 0.25 -0.75 4.49 4.10 2dixA12 SER 83 HB2 0.00 -0.08 0.18 -0.04 3.95 4.02 2dixA12 SER 83 HB3 0.01 0.10 -0.03 -0.04 3.93 3.97 2dixA12 GLY 84 H 0.01 -0.01 -0.48 -0.55 8.43 7.41 2dixA12 GLY 84 HA2 0.01 0.12 0.13 -0.51 4.01 3.76 2dixA12 GLY 84 HA3 0.01 -0.03 0.10 -0.51 4.01 3.57