============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 7 1.000 -15.578 9.089 4.338 -99.200 -91.000 TYR 12 0.840 -19.599 -4.263 3.561 -99.200 -91.000 TYR 14 0.840 -20.515 2.675 -6.039 -99.200 -91.000 TYR 27 0.840 -4.990 -10.316 7.103 -99.200 -91.000 PHE 30 1.000 0.378 -1.723 12.969 -99.200 -91.000 TRP 36 1.040 -11.287 4.666 11.899 -99.200 -91.000 TRP6 36 1.020 -10.322 5.337 13.944 -99.200 -91.000 PHE 39 1.000 -8.921 10.954 4.913 -99.200 -91.000 TYR 48 0.840 -3.126 7.782 -3.773 -99.200 -91.000 TRP 57 1.040 1.225 4.551 0.426 -99.200 -91.000 TRP6 57 1.020 -0.829 4.445 1.663 -99.200 -91.000 HIS 59 0.900 8.753 8.749 5.149 -99.200 -91.000 TYR 61 0.840 6.459 -0.179 9.209 -99.200 -91.000 HIS 80 0.900 -4.920 -3.688 1.290 -99.200 -91.000 TYR 81 0.840 -5.660 6.713 0.692 -99.200 -91.000 TYR 88 0.840 -17.708 6.815 -1.167 -99.200 -91.000 PHE 91 1.000 -17.010 12.313 0.760 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oehA12 ARG 1 HA -0.34 -0.03 0.23 -0.75 4.34 3.44 2oehA12 ARG 1 HB2 -0.33 0.07 0.05 -0.04 1.90 1.66 2oehA12 ARG 1 HB3 -0.28 -0.02 0.08 -0.04 1.80 1.54 2oehA12 ARG 1 HG2 -1.55 -0.09 -0.04 -0.04 1.67 -0.05 2oehA12 ARG 1 HG3 -1.03 0.07 -0.02 -0.04 1.67 0.65 2oehA12 ARG 1 HD2 -0.34 0.05 -0.05 -0.04 3.22 2.85 2oehA12 ARG 1 HD3 -0.41 -0.04 -0.35 -0.04 3.22 2.38 2oehA12 ALA 2 H -0.14 0.27 0.12 -0.55 8.40 8.10 2oehA12 ALA 2 HA -0.19 0.07 0.30 -0.75 4.34 3.76 2oehA12 ALA 2 HB3 -0.08 0.04 0.12 -0.04 1.41 1.44 2oehA12 ASP 3 H -0.04 0.18 -0.10 -0.55 8.40 7.90 2oehA12 ASP 3 HA 0.03 0.10 0.46 -0.75 4.63 4.47 2oehA12 ASP 3 HB2 0.05 0.03 0.08 -0.04 2.71 2.84 2oehA12 ASP 3 HB3 0.11 0.04 0.04 -0.04 2.70 2.85 2oehA12 GLU 4 H -0.10 0.17 -0.29 -0.55 8.60 7.83 2oehA12 GLU 4 HA -1.37 0.10 0.44 -0.75 4.29 2.71 2oehA12 GLU 4 HB2 -0.11 0.11 0.14 -0.04 2.09 2.19 2oehA12 GLU 4 HB3 -0.28 -0.05 0.04 -0.04 1.99 1.66 2oehA12 GLU 4 HG2 0.15 0.01 0.04 -0.04 2.34 2.51 2oehA12 GLU 4 HG3 0.03 -0.00 -0.02 -0.04 2.34 2.31 2oehA12 GLN 5 H -0.24 0.54 -0.07 -0.55 8.47 8.15 2oehA12 GLN 5 HA -0.11 -0.01 0.40 -0.75 4.36 3.89 2oehA12 GLN 5 HB2 -0.19 0.11 0.16 -0.04 2.15 2.18 2oehA12 GLN 5 HB3 -0.11 0.01 0.04 -0.04 2.02 1.92 2oehA12 GLN 5 HG2 -0.12 -0.12 0.02 -0.04 2.40 2.14 2oehA12 GLN 5 HG3 -0.54 0.12 0.02 -0.04 2.39 1.95 2oehA12 GLN 5 HE21 0.00 -0.03 0.02 -0.04 6.97 6.91 2oehA12 GLN 5 HE22 -0.00 0.04 0.00 -0.04 7.69 7.69 2oehA12 ALA 6 H -0.08 0.61 -0.07 -0.55 8.40 8.31 2oehA12 ALA 6 HA 0.01 0.02 0.43 -0.75 4.34 4.05 2oehA12 ALA 6 HB3 0.03 0.03 0.15 -0.04 1.41 1.58 2oehA12 PHE 7 H 0.10 0.62 -0.11 -0.55 8.34 8.40 2oehA12 PHE 7 HA 0.12 0.03 0.52 -0.75 4.62 4.54 2oehA12 PHE 7 HB2 0.25 -0.02 0.15 -0.04 3.15 3.48 2oehA12 PHE 7 HB3 0.07 0.04 0.14 -0.04 3.06 3.27 2oehA12 PHE 7 HD2 0.24 0.01 -0.19 -0.04 7.28 7.30 2oehA12 PHE 7 HE2 0.01 -0.03 -0.08 -0.04 7.38 7.24 2oehA12 PHE 7 HZ -0.43 -0.03 -0.05 -0.04 7.32 6.76 2oehA12 LEU 8 H -0.09 0.46 -0.27 -0.55 8.37 7.92 2oehA12 LEU 8 HA 0.05 0.13 0.88 -0.75 4.35 4.65 2oehA12 LEU 8 HB2 -0.15 0.18 0.13 -0.04 1.64 1.76 2oehA12 LEU 8 HB3 -0.02 -0.05 0.05 -0.04 1.64 1.58 2oehA12 LEU 8 HG -0.04 -0.16 0.02 -0.04 1.64 1.43 2oehA12 LEU 8 HD13 -0.01 0.02 0.12 -0.04 0.93 1.02 2oehA12 LEU 8 HD23 -0.01 0.06 0.02 -0.04 0.89 0.92 2oehA12 VAL 9 H 0.04 0.55 -0.01 -0.55 8.24 8.27 2oehA12 VAL 9 HA 0.15 0.04 0.76 -0.75 4.13 4.33 2oehA12 VAL 9 HB 0.05 0.14 0.24 -0.04 2.12 2.51 2oehA12 VAL 9 HG13 0.10 -0.01 -0.03 -0.04 0.97 0.99 2oehA12 VAL 9 HG23 0.01 0.01 0.04 -0.04 0.95 0.97 2oehA12 ALA 10 H 0.12 0.53 0.00 -0.55 8.40 8.51 2oehA12 ALA 10 HA 0.10 0.04 0.50 -0.75 4.34 4.22 2oehA12 ALA 10 HB3 0.19 0.04 0.12 -0.04 1.41 1.72 2oehA12 LEU 11 H 0.03 0.46 -0.17 -0.55 8.37 8.14 2oehA12 LEU 11 HA -0.24 0.04 0.51 -0.75 4.35 3.90 2oehA12 LEU 11 HB2 -0.85 0.04 0.14 -0.04 1.64 0.92 2oehA12 LEU 11 HB3 -0.14 0.02 0.18 -0.04 1.64 1.66 2oehA12 LEU 11 HG -0.08 -0.02 -0.20 -0.04 1.64 1.29 2oehA12 LEU 11 HD13 -0.26 -0.00 -0.01 -0.04 0.93 0.61 2oehA12 LEU 11 HD23 -0.15 0.04 -0.02 -0.04 0.89 0.72 2oehA12 TYR 12 H 0.12 0.48 -0.34 -0.55 8.29 8.00 2oehA12 TYR 12 HA -0.03 -0.05 0.40 -0.75 4.56 4.13 2oehA12 TYR 12 HB2 -0.02 0.01 0.22 -0.04 3.06 3.23 2oehA12 TYR 12 HB3 -0.01 0.11 0.29 -0.04 2.98 3.33 2oehA12 TYR 12 HD2 -0.01 -0.08 0.11 -0.04 7.15 7.13 2oehA12 TYR 12 HE2 -0.02 -0.06 0.03 -0.04 6.85 6.76 2oehA12 LYS 13 H -0.01 0.56 -0.17 -0.55 8.42 8.24 2oehA12 LYS 13 HA -0.35 -0.01 0.51 -0.75 4.32 3.71 2oehA12 LYS 13 HB2 -0.05 -0.00 0.14 -0.04 1.87 1.91 2oehA12 LYS 13 HB3 0.02 0.12 0.19 -0.04 1.79 2.07 2oehA12 LYS 13 HG2 -0.03 0.02 -0.14 -0.04 1.46 1.28 2oehA12 LYS 13 HG3 -0.09 -0.04 0.05 -0.04 1.46 1.33 2oehA12 LYS 13 HD2 0.02 0.01 0.01 -0.04 1.69 1.70 2oehA12 LYS 13 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 2oehA12 LYS 13 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.92 2oehA12 LYS 13 HE3 0.01 0.02 0.01 -0.04 2.99 3.00 2oehA12 TYR 14 H 0.11 0.58 0.00 -0.55 8.29 8.43 2oehA12 TYR 14 HA -0.03 -0.00 0.33 -0.75 4.56 4.10 2oehA12 TYR 14 HB2 0.03 0.00 0.12 -0.04 3.06 3.18 2oehA12 TYR 14 HB3 -0.05 0.05 0.13 -0.04 2.98 3.08 2oehA12 TYR 14 HD2 0.02 0.00 -0.09 -0.04 7.15 7.04 2oehA12 TYR 14 HE2 0.04 -0.00 -0.04 -0.04 6.85 6.80 2oehA12 MET 15 H 0.01 0.80 -0.14 -0.55 8.47 8.59 2oehA12 MET 15 HA -0.08 0.08 0.41 -0.75 4.52 4.18 2oehA12 MET 15 HB2 0.00 0.11 0.06 -0.04 2.15 2.28 2oehA12 MET 15 HB3 0.03 -0.02 0.04 -0.04 2.03 2.04 2oehA12 MET 15 HG2 0.02 0.09 0.09 -0.04 2.63 2.78 2oehA12 MET 15 HG3 0.03 -0.05 -0.06 -0.04 2.56 2.44 2oehA12 MET 15 HE3 0.02 0.07 -0.06 -0.04 2.10 2.09 2oehA12 LYS 16 H -0.18 0.61 -0.10 -0.55 8.42 8.20 2oehA12 LYS 16 HA -0.10 -0.03 0.51 -0.75 4.32 3.94 2oehA12 LYS 16 HB2 -0.40 -0.05 0.19 -0.04 1.87 1.57 2oehA12 LYS 16 HB3 -0.32 0.14 0.22 -0.04 1.79 1.79 2oehA12 LYS 16 HG2 -0.14 0.03 -0.05 -0.04 1.46 1.25 2oehA12 LYS 16 HG3 -0.09 -0.04 0.10 -0.04 1.46 1.39 2oehA12 LYS 16 HD2 -0.11 -0.09 0.04 -0.04 1.69 1.50 2oehA12 LYS 16 HD3 -0.29 0.02 0.02 -0.04 1.68 1.38 2oehA12 LYS 16 HE2 -0.05 0.02 -0.00 -0.04 2.99 2.91 2oehA12 LYS 16 HE3 -0.02 0.00 0.01 -0.04 2.99 2.94 2oehA12 GLU 17 H -0.17 0.59 -0.16 -0.55 8.60 8.31 2oehA12 GLU 17 HA -0.12 0.01 0.50 -0.75 4.29 3.92 2oehA12 GLU 17 HB2 -0.13 0.00 0.10 -0.04 2.09 2.02 2oehA12 GLU 17 HB3 -0.27 0.14 0.10 -0.04 1.99 1.92 2oehA12 GLU 17 HG2 -0.14 0.00 0.13 -0.04 2.34 2.30 2oehA12 GLU 17 HG3 -0.09 -0.04 0.10 -0.04 2.34 2.26 2oehA12 ARG 18 H -0.16 0.20 -0.92 -0.55 8.46 7.03 2oehA12 ARG 18 HA -0.13 0.15 0.81 -0.75 4.34 4.41 2oehA12 ARG 18 HB2 -0.19 0.05 0.09 -0.04 1.90 1.81 2oehA12 ARG 18 HB3 -0.09 -0.05 0.18 -0.04 1.80 1.80 2oehA12 ARG 18 HG2 -0.15 -0.07 -0.00 -0.04 1.67 1.41 2oehA12 ARG 18 HG3 -0.17 -0.01 0.07 -0.04 1.67 1.53 2oehA12 ARG 18 HD2 -0.52 0.02 -0.58 -0.04 3.22 2.10 2oehA12 ARG 18 HD3 -1.28 -0.01 -0.13 -0.04 3.22 1.76 2oehA12 LYS 19 H -0.08 0.33 -0.16 -0.55 8.42 7.95 2oehA12 LYS 19 HA -0.04 0.01 0.33 -0.75 4.32 3.87 2oehA12 LYS 19 HB2 -0.03 0.14 -0.01 -0.04 1.87 1.93 2oehA12 LYS 19 HB3 -0.02 -0.06 0.19 -0.04 1.79 1.85 2oehA12 LYS 19 HG2 -0.04 -0.01 0.01 -0.04 1.46 1.38 2oehA12 LYS 19 HG3 -0.05 -0.00 -0.27 -0.04 1.46 1.09 2oehA12 LYS 19 HD2 -0.03 0.02 -0.06 -0.04 1.69 1.58 2oehA12 LYS 19 HD3 -0.02 -0.03 0.00 -0.04 1.68 1.58 2oehA12 LYS 19 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.89 2oehA12 LYS 19 HE3 -0.03 0.03 -0.05 -0.04 2.99 2.90 2oehA12 THR 20 H -0.05 0.44 -0.32 -0.55 8.28 7.81 2oehA12 THR 20 HA -0.00 0.15 0.81 -0.75 4.39 4.59 2oehA12 THR 20 HB -0.01 -0.03 0.06 -0.04 4.32 4.30 2oehA12 THR 20 HG23 0.02 -0.02 -0.00 -0.04 1.22 1.17 2oehA12 PRO 21 HA 0.06 0.09 0.33 -0.51 4.44 4.40 2oehA12 PRO 21 HB2 0.17 -0.22 0.01 -0.04 2.28 2.20 2oehA12 PRO 21 HB3 0.01 0.07 0.11 -0.04 2.02 2.18 2oehA12 PRO 21 HG2 0.02 -0.06 -0.11 -0.04 2.03 1.85 2oehA12 PRO 21 HG3 0.01 0.09 -0.01 -0.04 2.03 2.08 2oehA12 PRO 21 HD2 -0.00 0.23 -0.13 -0.04 3.68 3.74 2oehA12 PRO 21 HD3 -0.02 0.11 -0.10 -0.04 3.65 3.60 2oehA12 ILE 22 H 0.29 0.17 0.16 -0.55 8.25 8.32 2oehA12 ILE 22 HA -0.01 0.15 0.46 -0.75 4.18 4.03 2oehA12 ILE 22 HB -0.10 -0.04 0.13 -0.04 1.89 1.85 2oehA12 ILE 22 HG12 0.00 0.05 0.05 -0.04 1.49 1.55 2oehA12 ILE 22 HG13 0.14 0.01 0.10 -0.04 1.21 1.42 2oehA12 ILE 22 HG23 -0.11 0.01 0.02 -0.04 0.93 0.81 2oehA12 ILE 22 HD13 -0.01 -0.01 0.06 -0.04 0.88 0.88 2oehA12 GLU 23 H 0.11 0.02 -0.32 -0.55 8.60 7.86 2oehA12 GLU 23 HA -0.05 0.06 0.35 -0.75 4.29 3.90 2oehA12 GLU 23 HB2 0.05 0.02 -0.04 -0.04 2.09 2.08 2oehA12 GLU 23 HB3 0.01 0.04 0.06 -0.04 1.99 2.05 2oehA12 GLU 23 HG2 0.00 0.02 0.01 -0.04 2.34 2.33 2oehA12 GLU 23 HG3 0.17 -0.08 0.02 -0.04 2.34 2.41 2oehA12 ARG 24 H -0.01 0.49 -0.63 -0.55 8.46 7.76 2oehA12 ARG 24 HA -0.05 0.14 0.75 -0.75 4.34 4.43 2oehA12 ARG 24 HB2 -0.01 -0.04 0.12 -0.04 1.90 1.94 2oehA12 ARG 24 HB3 -0.01 -0.06 -0.09 -0.04 1.80 1.60 2oehA12 ARG 24 HG2 -0.00 0.25 -0.13 -0.04 1.67 1.74 2oehA12 ARG 24 HG3 0.00 -0.05 -0.07 -0.04 1.67 1.51 2oehA12 ARG 24 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 2oehA12 ARG 24 HD3 0.00 0.01 0.05 -0.04 3.22 3.24 2oehA12 ILE 25 H -0.10 0.54 -0.31 -0.55 8.25 7.83 2oehA12 ILE 25 HA -0.18 0.14 0.79 -0.75 4.18 4.17 2oehA12 ILE 25 HB -0.13 -0.07 0.19 -0.04 1.89 1.85 2oehA12 ILE 25 HG12 -0.02 0.08 -0.22 -0.04 1.49 1.29 2oehA12 ILE 25 HG13 -0.03 0.04 -0.33 -0.04 1.21 0.85 2oehA12 ILE 25 HG23 -0.38 -0.02 -0.01 -0.04 0.93 0.47 2oehA12 ILE 25 HD13 0.00 -0.02 -0.14 -0.04 0.88 0.69 2oehA12 PRO 26 HA -0.36 0.07 0.42 -0.51 4.44 4.06 2oehA12 PRO 26 HB2 -1.91 0.01 -0.08 -0.04 2.28 0.26 2oehA12 PRO 26 HB3 -0.53 0.03 0.02 -0.04 2.02 1.51 2oehA12 PRO 26 HG2 -0.41 0.00 0.03 -0.04 2.03 1.60 2oehA12 PRO 26 HG3 -0.26 0.06 -0.03 -0.04 2.03 1.75 2oehA12 PRO 26 HD2 -0.16 0.12 0.09 -0.04 3.68 3.69 2oehA12 PRO 26 HD3 -0.16 0.17 -0.55 -0.04 3.65 3.07 2oehA12 TYR 27 H -0.22 0.18 -0.05 -0.55 8.29 7.65 2oehA12 TYR 27 HA -0.08 0.04 0.99 -0.75 4.56 4.76 2oehA12 TYR 27 HB2 -0.01 0.21 -0.17 -0.04 3.06 3.06 2oehA12 TYR 27 HB3 -0.05 0.02 -0.03 -0.04 2.98 2.88 2oehA12 TYR 27 HD2 -0.02 0.01 -0.13 -0.04 7.15 6.96 2oehA12 TYR 27 HE2 -0.01 0.00 -0.07 -0.04 6.85 6.73 2oehA12 LEU 28 H 0.11 0.61 0.16 -0.55 8.37 8.70 2oehA12 LEU 28 HA 0.19 0.07 0.60 -0.75 4.35 4.45 2oehA12 LEU 28 HB2 0.04 0.11 -0.48 -0.04 1.64 1.27 2oehA12 LEU 28 HB3 0.00 -0.05 -0.22 -0.04 1.64 1.33 2oehA12 LEU 28 HG 0.23 -0.27 0.04 -0.04 1.64 1.59 2oehA12 LEU 28 HD13 0.18 0.08 0.04 -0.04 0.93 1.18 2oehA12 LEU 28 HD23 0.17 -0.00 -0.08 -0.04 0.89 0.94 2oehA12 GLY 29 H 0.20 0.05 0.03 -0.55 8.43 8.15 2oehA12 GLY 29 HA2 0.11 0.10 0.29 -0.51 4.01 4.00 2oehA12 GLY 29 HA3 0.19 -0.07 0.13 -0.51 4.01 3.75 2oehA12 PHE 30 H 0.46 -0.07 -0.24 -0.55 8.34 7.93 2oehA12 PHE 30 HA 0.05 0.24 0.88 -0.75 4.62 5.03 2oehA12 PHE 30 HB2 0.06 0.05 -0.04 -0.04 3.15 3.18 2oehA12 PHE 30 HB3 0.15 -0.09 -0.15 -0.04 3.06 2.93 2oehA12 PHE 30 HD2 0.04 -0.07 -0.12 -0.04 7.28 7.09 2oehA12 PHE 30 HE2 -0.01 -0.03 -0.08 -0.04 7.38 7.22 2oehA12 PHE 30 HZ -0.03 0.04 -0.00 -0.04 7.32 7.28 2oehA12 LYS 31 H -0.43 -0.11 -0.13 -0.55 8.42 7.19 2oehA12 LYS 31 HA -0.39 0.24 0.77 -0.75 4.32 4.19 2oehA12 LYS 31 HB2 -2.22 0.00 -0.09 -0.04 1.87 -0.47 2oehA12 LYS 31 HB3 -0.56 0.12 0.04 -0.04 1.79 1.35 2oehA12 LYS 31 HG2 -0.25 -0.27 0.14 -0.04 1.46 1.04 2oehA12 LYS 31 HG3 -0.39 0.10 0.03 -0.04 1.46 1.16 2oehA12 LYS 31 HD2 -0.12 -0.01 0.01 -0.04 1.69 1.53 2oehA12 LYS 31 HD3 -0.27 0.07 -0.02 -0.04 1.68 1.42 2oehA12 LYS 31 HE2 -0.26 0.04 -0.03 -0.04 2.99 2.70 2oehA12 LYS 31 HE3 -0.13 -0.07 -0.01 -0.04 2.99 2.73 2oehA12 GLN 32 H -0.17 0.10 0.10 -0.55 8.47 7.95 2oehA12 GLN 32 HA 0.01 0.18 0.59 -0.75 4.36 4.39 2oehA12 GLN 32 HB2 -0.06 -0.02 0.05 -0.04 2.15 2.08 2oehA12 GLN 32 HB3 -0.04 -0.07 0.10 -0.04 2.02 1.98 2oehA12 GLN 32 HG2 0.00 0.11 0.09 -0.04 2.40 2.56 2oehA12 GLN 32 HG3 -0.04 -0.00 0.07 -0.04 2.39 2.38 2oehA12 GLN 32 HE21 -0.00 0.05 0.03 -0.04 6.97 7.00 2oehA12 GLN 32 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.66 2oehA12 ILE 33 H -0.05 0.27 0.09 -0.55 8.25 8.02 2oehA12 ILE 33 HA -0.01 0.07 0.01 -0.75 4.18 3.50 2oehA12 ILE 33 HB -0.07 0.00 0.09 -0.04 1.89 1.87 2oehA12 ILE 33 HG12 -0.14 -0.01 -0.46 -0.04 1.49 0.84 2oehA12 ILE 33 HG13 -0.16 0.23 -0.10 -0.04 1.21 1.14 2oehA12 ILE 33 HG23 -0.02 -0.05 -0.22 -0.04 0.93 0.60 2oehA12 ILE 33 HD13 -0.19 0.00 -0.19 -0.04 0.88 0.46 2oehA12 ASN 34 H -0.04 0.09 -0.12 -0.55 8.53 7.92 2oehA12 ASN 34 HA -0.05 -0.02 0.30 -0.75 4.76 4.24 2oehA12 ASN 34 HB2 -0.21 0.19 -0.12 -0.04 2.88 2.70 2oehA12 ASN 34 HB3 -0.60 -0.10 0.07 -0.04 2.79 2.12 2oehA12 ASN 34 HD21 0.09 -0.05 0.00 -0.04 7.03 7.03 2oehA12 ASN 34 HD22 0.08 0.05 -0.02 -0.04 7.74 7.82 2oehA12 LEU 35 H 0.03 0.13 -0.05 -0.55 8.37 7.93 2oehA12 LEU 35 HA 0.05 0.14 0.26 -0.75 4.35 4.05 2oehA12 LEU 35 HB2 0.03 0.07 0.04 -0.04 1.64 1.74 2oehA12 LEU 35 HB3 0.09 -0.06 0.06 -0.04 1.64 1.69 2oehA12 LEU 35 HG -0.01 0.20 -0.02 -0.04 1.64 1.78 2oehA12 LEU 35 HD13 -0.03 -0.02 -0.30 -0.04 0.93 0.54 2oehA12 LEU 35 HD23 0.04 -0.03 -0.11 -0.04 0.89 0.76 2oehA12 TRP 36 H 0.34 0.11 -0.09 -0.55 7.97 7.79 2oehA12 TRP 36 HA 0.09 0.07 0.33 -0.75 4.62 4.36 2oehA12 TRP 36 HB2 0.05 0.08 0.04 -0.04 3.23 3.36 2oehA12 TRP 36 HB3 -0.06 -0.02 0.08 -0.04 3.23 3.19 2oehA12 TRP 36 HD1 -0.04 -0.04 0.00 -0.04 7.22 7.10 2oehA12 TRP 36 HE1 -0.01 0.02 -0.01 -0.04 10.20 10.16 2oehA12 TRP 36 HE3 0.06 0.02 -0.15 -0.04 7.59 7.48 2oehA12 TRP 36 HZ2 0.01 0.02 -0.02 -0.04 7.44 7.41 2oehA12 TRP 36 HZ3 0.04 0.05 -0.04 -0.04 7.13 7.14 2oehA12 TRP 36 HH2 0.02 0.05 -0.02 -0.04 7.19 7.20 2oehA12 THR 37 H -0.82 0.12 -0.53 -0.55 8.28 6.50 2oehA12 THR 37 HA -0.21 0.07 0.49 -0.75 4.39 3.99 2oehA12 THR 37 HB -0.47 0.21 0.12 -0.04 4.32 4.13 2oehA12 THR 37 HG23 -0.17 0.01 -0.09 -0.04 1.22 0.93 2oehA12 MET 38 H -0.03 0.49 0.09 -0.55 8.47 8.47 2oehA12 MET 38 HA 0.15 0.03 0.49 -0.75 4.52 4.43 2oehA12 MET 38 HB2 0.49 -0.08 0.07 -0.04 2.15 2.58 2oehA12 MET 38 HB3 0.24 0.06 0.11 -0.04 2.03 2.40 2oehA12 MET 38 HG2 0.15 0.18 0.08 -0.04 2.63 3.00 2oehA12 MET 38 HG3 0.31 0.04 0.03 -0.04 2.56 2.90 2oehA12 MET 38 HE3 0.14 0.02 -0.11 -0.04 2.10 2.11 2oehA12 PHE 39 H 0.30 0.57 -0.27 -0.55 8.34 8.39 2oehA12 PHE 39 HA 0.35 0.00 0.49 -0.75 4.62 4.71 2oehA12 PHE 39 HB2 0.13 0.00 0.02 -0.04 3.15 3.26 2oehA12 PHE 39 HB3 0.16 0.10 0.13 -0.04 3.06 3.40 2oehA12 PHE 39 HD2 0.20 0.00 -0.02 -0.04 7.28 7.43 2oehA12 PHE 39 HE2 0.15 0.01 -0.04 -0.04 7.38 7.46 2oehA12 PHE 39 HZ 0.09 0.04 -0.03 -0.04 7.32 7.38 2oehA12 GLN 40 H 0.20 0.60 0.03 -0.55 8.47 8.75 2oehA12 GLN 40 HA -0.25 0.00 0.34 -0.75 4.36 3.70 2oehA12 GLN 40 HB2 0.04 -0.01 0.10 -0.04 2.15 2.24 2oehA12 GLN 40 HB3 0.17 0.02 0.16 -0.04 2.02 2.33 2oehA12 GLN 40 HG2 0.06 0.11 0.24 -0.04 2.40 2.77 2oehA12 GLN 40 HG3 0.04 0.01 -0.10 -0.04 2.39 2.30 2oehA12 GLN 40 HE21 0.37 0.31 -0.20 -0.04 6.97 7.41 2oehA12 GLN 40 HE22 0.64 -0.06 -0.08 -0.04 7.69 8.15 2oehA12 ALA 41 H 0.00 0.55 -0.30 -0.55 8.40 8.10 2oehA12 ALA 41 HA -0.05 0.06 0.52 -0.75 4.34 4.12 2oehA12 ALA 41 HB3 0.00 0.02 0.10 -0.04 1.41 1.50 2oehA12 ALA 42 H -0.06 0.66 -0.05 -0.55 8.40 8.40 2oehA12 ALA 42 HA -0.34 -0.01 0.28 -0.75 4.34 3.52 2oehA12 ALA 42 HB3 -0.25 0.01 0.05 -0.04 1.41 1.18 2oehA12 GLN 43 H -0.27 0.61 -0.25 -0.55 8.47 8.02 2oehA12 GLN 43 HA -0.17 -0.12 0.40 -0.75 4.36 3.71 2oehA12 GLN 43 HB2 -0.31 0.11 0.09 -0.04 2.15 1.99 2oehA12 GLN 43 HB3 -0.19 0.01 0.06 -0.04 2.02 1.86 2oehA12 GLN 43 HG2 -1.05 0.15 -0.03 -0.04 2.40 1.43 2oehA12 GLN 43 HG3 -0.81 -0.01 -0.05 -0.04 2.39 1.48 2oehA12 GLN 43 HE21 -0.05 0.02 -0.04 -0.04 6.97 6.86 2oehA12 GLN 43 HE22 0.12 -0.04 0.01 -0.04 7.69 7.73 2oehA12 LYS 44 H -0.13 0.38 -0.32 -0.55 8.42 7.79 2oehA12 LYS 44 HA -0.07 0.09 0.69 -0.75 4.32 4.27 2oehA12 LYS 44 HB2 -0.05 0.05 0.16 -0.04 1.87 1.98 2oehA12 LYS 44 HB3 -0.07 0.07 0.22 -0.04 1.79 1.97 2oehA12 LYS 44 HG2 -0.04 -0.00 -0.08 -0.04 1.46 1.29 2oehA12 LYS 44 HG3 -0.03 -0.02 0.07 -0.04 1.46 1.43 2oehA12 LYS 44 HD2 -0.03 -0.00 0.01 -0.04 1.69 1.62 2oehA12 LYS 44 HD3 -0.02 -0.02 -0.00 -0.04 1.68 1.59 2oehA12 LYS 44 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.92 2oehA12 LYS 44 HE3 -0.02 0.04 0.00 -0.04 2.99 2.97 2oehA12 LEU 45 H -0.13 0.61 0.04 -0.55 8.37 8.34 2oehA12 LEU 45 HA -0.11 0.10 0.46 -0.75 4.35 4.04 2oehA12 LEU 45 HB2 -0.22 0.01 0.01 -0.04 1.64 1.40 2oehA12 LEU 45 HB3 -0.21 -0.07 0.08 -0.04 1.64 1.40 2oehA12 LEU 45 HG -0.05 -0.14 -0.25 -0.04 1.64 1.15 2oehA12 LEU 45 HD13 -0.02 0.02 -0.10 -0.04 0.93 0.79 2oehA12 LEU 45 HD23 -0.06 -0.01 -0.08 -0.04 0.89 0.70 2oehA12 GLY 46 H -0.13 0.11 -0.90 -0.55 8.43 6.97 2oehA12 GLY 46 HA2 -0.09 0.06 0.20 -0.51 4.01 3.67 2oehA12 GLY 46 HA3 -0.12 0.08 0.54 -0.51 4.01 4.00 2oehA12 GLY 47 H -0.13 0.27 0.09 -0.55 8.43 8.11 2oehA12 GLY 47 HA2 -0.07 -0.00 0.10 -0.51 4.01 3.53 2oehA12 GLY 47 HA3 -0.02 0.07 0.47 -0.51 4.01 4.02 2oehA12 TYR 48 H 0.14 0.17 0.05 -0.55 8.29 8.10 2oehA12 TYR 48 HA -0.28 0.02 0.38 -0.75 4.56 3.92 2oehA12 TYR 48 HB2 0.05 -0.03 0.09 -0.04 3.06 3.13 2oehA12 TYR 48 HB3 0.08 0.09 0.02 -0.04 2.98 3.14 2oehA12 TYR 48 HD2 -0.20 0.02 -0.07 -0.04 7.15 6.86 2oehA12 TYR 48 HE2 0.23 0.04 -0.00 -0.04 6.85 7.08 2oehA12 GLU 49 H 0.03 0.06 -0.48 -0.55 8.60 7.66 2oehA12 GLU 49 HA -0.00 0.13 0.37 -0.75 4.29 4.03 2oehA12 GLU 49 HB2 0.01 0.01 0.11 -0.04 2.09 2.17 2oehA12 GLU 49 HB3 -0.00 0.11 -0.02 -0.04 1.99 2.04 2oehA12 GLU 49 HG2 0.07 0.15 -0.03 -0.04 2.34 2.49 2oehA12 GLU 49 HG3 0.11 -0.17 -0.05 -0.04 2.34 2.20 2oehA12 THR 50 H -0.09 0.48 0.03 -0.55 8.28 8.15 2oehA12 THR 50 HA -0.10 0.06 0.52 -0.75 4.39 4.12 2oehA12 THR 50 HB -0.15 0.13 0.19 -0.04 4.32 4.45 2oehA12 THR 50 HG23 -0.13 -0.03 -0.02 -0.04 1.22 1.00 2oehA12 ILE 51 H -0.25 0.51 -0.36 -0.55 8.25 7.60 2oehA12 ILE 51 HA -0.32 -0.17 0.37 -0.75 4.18 3.31 2oehA12 ILE 51 HB -0.49 0.16 0.03 -0.04 1.89 1.55 2oehA12 ILE 51 HG12 -1.44 -0.04 -0.14 -0.04 1.49 -0.17 2oehA12 ILE 51 HG13 -0.82 -0.28 -0.12 -0.04 1.21 -0.05 2oehA12 ILE 51 HG23 -0.56 0.00 -0.10 -0.04 0.93 0.23 2oehA12 ILE 51 HD13 -0.45 0.05 -0.24 -0.04 0.88 0.20 2oehA12 THR 52 H -0.29 0.53 -0.27 -0.55 8.28 7.71 2oehA12 THR 52 HA -0.14 -0.02 0.47 -0.75 4.39 3.95 2oehA12 THR 52 HB -0.11 0.16 0.13 -0.04 4.32 4.45 2oehA12 THR 52 HG23 -0.02 -0.02 -0.02 -0.04 1.22 1.12 2oehA12 ALA 53 H -0.10 0.55 -0.14 -0.55 8.40 8.15 2oehA12 ALA 53 HA -0.04 -0.04 0.44 -0.75 4.34 3.94 2oehA12 ALA 53 HB3 -0.06 0.03 0.09 -0.04 1.41 1.44 2oehA12 ARG 54 H -0.10 0.18 -0.46 -0.55 8.46 7.52 2oehA12 ARG 54 HA -0.06 0.18 0.83 -0.75 4.34 4.54 2oehA12 ARG 54 HB2 -0.15 0.05 -0.04 -0.04 1.90 1.72 2oehA12 ARG 54 HB3 -0.12 -0.07 0.02 -0.04 1.80 1.59 2oehA12 ARG 54 HG2 -0.09 -0.01 -0.28 -0.04 1.67 1.24 2oehA12 ARG 54 HG3 -0.11 -0.04 -0.06 -0.04 1.67 1.41 2oehA12 ARG 54 HD2 -0.05 0.21 -0.09 -0.04 3.22 3.24 2oehA12 ARG 54 HD3 -0.06 -0.03 -0.07 -0.04 3.22 3.02 2oehA12 ARG 55 H -0.06 0.36 0.06 -0.55 8.46 8.27 2oehA12 ARG 55 HA 0.06 0.04 0.44 -0.75 4.34 4.13 2oehA12 ARG 55 HB2 0.03 0.12 0.26 -0.04 1.90 2.27 2oehA12 ARG 55 HB3 0.07 -0.12 0.20 -0.04 1.80 1.91 2oehA12 ARG 55 HG2 0.00 0.05 -0.26 -0.04 1.67 1.42 2oehA12 ARG 55 HG3 0.02 -0.03 -0.00 -0.04 1.67 1.62 2oehA12 ARG 55 HD2 0.03 -0.05 0.04 -0.04 3.22 3.19 2oehA12 ARG 55 HD3 0.04 -0.01 0.13 -0.04 3.22 3.34 2oehA12 GLN 56 H -0.15 0.31 0.08 -0.55 8.47 8.16 2oehA12 GLN 56 HA -0.10 0.19 0.34 -0.75 4.36 4.05 2oehA12 GLN 56 HB2 -0.25 0.12 -0.10 -0.04 2.15 1.88 2oehA12 GLN 56 HB3 -0.32 -0.00 -0.05 -0.04 2.02 1.61 2oehA12 GLN 56 HG2 -0.31 0.17 0.02 -0.04 2.40 2.24 2oehA12 GLN 56 HG3 -0.53 -0.16 0.10 -0.04 2.39 1.75 2oehA12 GLN 56 HE21 -0.23 0.02 -0.05 -0.04 6.97 6.66 2oehA12 GLN 56 HE22 -0.23 0.07 -0.08 -0.04 7.69 7.41 2oehA12 TRP 57 H 0.07 0.17 -0.36 -0.55 7.97 7.30 2oehA12 TRP 57 HA 0.01 0.05 0.39 -0.75 4.62 4.31 2oehA12 TRP 57 HB2 -0.02 0.05 -0.06 -0.04 3.23 3.16 2oehA12 TRP 57 HB3 0.01 -0.00 -0.21 -0.04 3.23 2.98 2oehA12 TRP 57 HD1 -0.09 0.04 -0.00 -0.04 7.22 7.13 2oehA12 TRP 57 HE1 -0.19 0.08 -0.02 -0.04 10.20 10.02 2oehA12 TRP 57 HE3 0.05 -0.08 0.02 -0.04 7.59 7.54 2oehA12 TRP 57 HZ2 -0.16 0.04 -0.01 -0.04 7.44 7.26 2oehA12 TRP 57 HZ3 0.13 0.00 -0.06 -0.04 7.13 7.16 2oehA12 TRP 57 HH2 0.08 -0.01 -0.07 -0.04 7.19 7.14 2oehA12 LYS 58 H 0.22 0.34 -0.31 -0.55 8.42 8.12 2oehA12 LYS 58 HA 0.11 -0.05 0.37 -0.75 4.32 4.00 2oehA12 LYS 58 HB2 0.16 0.11 0.05 -0.04 1.87 2.14 2oehA12 LYS 58 HB3 0.01 0.05 0.08 -0.04 1.79 1.89 2oehA12 LYS 58 HG2 0.09 -0.17 0.05 -0.04 1.46 1.40 2oehA12 LYS 58 HG3 0.07 0.15 0.09 -0.04 1.46 1.72 2oehA12 LYS 58 HD2 -0.03 0.06 0.09 -0.04 1.69 1.76 2oehA12 LYS 58 HD3 -0.08 -0.08 0.15 -0.04 1.68 1.63 2oehA12 LYS 58 HE2 -0.02 -0.13 0.04 -0.04 2.99 2.84 2oehA12 LYS 58 HE3 -0.00 0.06 0.04 -0.04 2.99 3.04 2oehA12 HIS 59 H 0.30 0.35 -0.41 -0.55 8.41 8.11 2oehA12 HIS 59 HA 0.03 0.11 0.61 -0.75 4.63 4.62 2oehA12 HIS 59 HB2 -0.07 0.21 0.13 -0.04 3.26 3.50 2oehA12 HIS 59 HB3 -0.04 -0.01 0.03 -0.04 3.20 3.14 2oehA12 HIS 59 HD2 -0.03 0.01 0.00 -0.04 6.97 6.90 2oehA12 HIS 59 HE1 -0.01 0.04 -0.02 -0.04 7.75 7.71 2oehA12 ILE 60 H 0.09 0.31 -0.05 -0.55 8.25 8.05 2oehA12 ILE 60 HA 0.01 0.08 0.57 -0.75 4.18 4.08 2oehA12 ILE 60 HB 0.16 0.05 0.17 -0.04 1.89 2.23 2oehA12 ILE 60 HG12 -0.16 0.00 -0.27 -0.04 1.49 1.02 2oehA12 ILE 60 HG13 -0.23 0.08 -0.09 -0.04 1.21 0.93 2oehA12 ILE 60 HG23 0.17 -0.01 -0.08 -0.04 0.93 0.98 2oehA12 ILE 60 HD13 -0.87 0.00 -0.08 -0.04 0.88 -0.11 2oehA12 TYR 61 H 0.27 0.56 -0.10 -0.55 8.29 8.46 2oehA12 TYR 61 HA -0.00 -0.04 0.33 -0.75 4.56 4.10 2oehA12 TYR 61 HB2 0.07 -0.25 0.13 -0.04 3.06 2.96 2oehA12 TYR 61 HB3 0.02 0.28 0.16 -0.04 2.98 3.40 2oehA12 TYR 61 HD2 -0.03 0.01 -0.04 -0.04 7.15 7.05 2oehA12 TYR 61 HE2 -0.04 0.00 -0.01 -0.04 6.85 6.76 2oehA12 ASP 62 H 0.06 0.07 -0.65 -0.55 8.40 7.34 2oehA12 ASP 62 HA -0.20 0.07 0.52 -0.75 4.63 4.26 2oehA12 ASP 62 HB2 -0.07 -0.01 0.17 -0.04 2.71 2.76 2oehA12 ASP 62 HB3 -0.04 0.16 0.21 -0.04 2.70 2.99 2oehA12 GLU 63 H -0.04 0.44 0.06 -0.55 8.60 8.52 2oehA12 GLU 63 HA -0.06 0.03 0.47 -0.75 4.29 3.97 2oehA12 GLU 63 HB2 -0.03 -0.01 0.14 -0.04 2.09 2.15 2oehA12 GLU 63 HB3 -0.02 0.02 0.19 -0.04 1.99 2.14 2oehA12 GLU 63 HG2 -0.03 -0.05 0.03 -0.04 2.34 2.25 2oehA12 GLU 63 HG3 -0.03 -0.00 -0.12 -0.04 2.34 2.15 2oehA12 LEU 64 H -0.09 0.61 -0.14 -0.55 8.37 8.21 2oehA12 LEU 64 HA -0.05 -0.04 0.42 -0.75 4.35 3.94 2oehA12 LEU 64 HB2 -0.27 0.10 -0.08 -0.04 1.64 1.35 2oehA12 LEU 64 HB3 -0.23 -0.09 -0.26 -0.04 1.64 1.02 2oehA12 LEU 64 HG 0.09 0.18 -0.21 -0.04 1.64 1.65 2oehA12 LEU 64 HD13 0.33 -0.06 -0.13 -0.04 0.93 1.03 2oehA12 LEU 64 HD23 0.16 -0.01 -0.12 -0.04 0.89 0.88 2oehA12 GLY 65 H -0.50 0.65 -0.05 -0.55 8.43 7.99 2oehA12 GLY 65 HA2 -0.33 0.03 0.02 -0.51 4.01 3.22 2oehA12 GLY 65 HA3 -0.55 0.16 0.82 -0.51 4.01 3.92 2oehA12 GLY 66 H -0.31 0.12 0.15 -0.55 8.43 7.85 2oehA12 GLY 66 HA2 -0.57 0.19 0.91 -0.51 4.01 4.03 2oehA12 GLY 66 HA3 -0.19 -0.01 0.29 -0.51 4.01 3.59 2oehA12 ASN 67 H 0.21 0.19 0.07 -0.55 8.53 8.45 2oehA12 ASN 67 HA 0.12 0.24 0.85 -0.75 4.76 5.21 2oehA12 ASN 67 HB2 0.34 -0.02 -0.10 -0.04 2.88 3.05 2oehA12 ASN 67 HB3 0.42 -0.06 0.10 -0.04 2.79 3.21 2oehA12 ASN 67 HD21 0.28 -0.04 0.06 -0.04 7.03 7.29 2oehA12 ASN 67 HD22 0.11 0.05 0.03 -0.04 7.74 7.90 2oehA12 PRO 68 HA 0.04 -0.02 0.35 -0.51 4.44 4.30 2oehA12 PRO 68 HB2 0.03 0.04 0.01 -0.04 2.28 2.31 2oehA12 PRO 68 HB3 0.02 0.02 0.08 -0.04 2.02 2.10 2oehA12 PRO 68 HG2 0.04 0.04 0.10 -0.04 2.03 2.17 2oehA12 PRO 68 HG3 0.03 0.05 0.06 -0.04 2.03 2.13 2oehA12 PRO 68 HD2 0.07 0.15 0.21 -0.04 3.68 4.08 2oehA12 PRO 68 HD3 0.03 0.14 -0.06 -0.04 3.65 3.72 2oehA12 GLY 69 H 0.03 0.13 0.15 -0.55 8.43 8.19 2oehA12 GLY 69 HA2 0.01 -0.01 0.35 -0.51 4.01 3.84 2oehA12 GLY 69 HA3 0.01 0.20 0.71 -0.51 4.01 4.42 2oehA12 SER 70 H 0.03 0.45 -0.24 -0.55 8.46 8.16 2oehA12 SER 70 HA -0.03 0.13 0.92 -0.75 4.49 4.76 2oehA12 SER 70 HB2 -0.00 0.08 -0.14 -0.04 3.95 3.84 2oehA12 SER 70 HB3 0.01 0.09 -0.02 -0.04 3.93 3.97 2oehA12 THR 71 H -0.07 0.18 0.16 -0.55 8.28 8.00 2oehA12 THR 71 HA -0.15 0.22 0.80 -0.75 4.39 4.51 2oehA12 THR 71 HB -0.05 0.04 0.03 -0.04 4.32 4.30 2oehA12 THR 71 HG23 -0.05 0.02 -0.00 -0.04 1.22 1.14 2oehA12 SER 72 H -0.12 0.09 -0.04 -0.55 8.46 7.84 2oehA12 SER 72 HA -0.16 0.14 0.90 -0.75 4.49 4.62 2oehA12 SER 72 HB2 -0.07 0.06 0.22 -0.04 3.95 4.11 2oehA12 SER 72 HB3 -0.07 -0.01 0.08 -0.04 3.93 3.89 2oehA12 ALA 73 H -0.37 0.24 -0.13 -0.55 8.40 7.59 2oehA12 ALA 73 HA -0.04 0.31 0.82 -0.75 4.34 4.68 2oehA12 ALA 73 HB3 -0.03 0.04 -0.10 -0.04 1.41 1.27 2oehA12 ALA 74 H -0.10 0.17 0.08 -0.55 8.40 8.00 2oehA12 ALA 74 HA 0.13 0.11 0.57 -0.75 4.34 4.40 2oehA12 ALA 74 HB3 0.34 0.04 0.03 -0.04 1.41 1.78 2oehA12 THR 75 H -0.06 0.07 -0.42 -0.55 8.28 7.32 2oehA12 THR 75 HA -0.15 0.08 0.42 -0.75 4.39 3.99 2oehA12 THR 75 HB -0.09 0.11 -0.11 -0.04 4.32 4.19 2oehA12 THR 75 HG23 -0.07 0.03 -0.01 -0.04 1.22 1.13 2oehA12 CYS 76 H -0.13 0.18 -0.47 -0.55 8.50 7.53 2oehA12 CYS 76 HA -0.24 0.13 0.46 -0.75 4.58 4.17 2oehA12 CYS 76 HB2 -0.08 0.12 -0.01 -0.04 2.97 2.96 2oehA12 CYS 76 HB3 -0.14 0.05 0.01 -0.04 2.97 2.84 2oehA12 THR 77 H -0.25 0.10 -0.48 -0.55 8.28 7.10 2oehA12 THR 77 HA -0.14 0.12 0.44 -0.75 4.39 4.06 2oehA12 THR 77 HB -0.29 0.19 0.11 -0.04 4.32 4.30 2oehA12 THR 77 HG23 0.22 -0.00 0.03 -0.04 1.22 1.43 2oehA12 ARG 78 H -1.00 0.31 -0.46 -0.55 8.46 6.77 2oehA12 ARG 78 HA -1.53 -0.01 0.38 -0.75 4.34 2.43 2oehA12 ARG 78 HB2 -1.91 -0.07 0.11 -0.04 1.90 -0.00 2oehA12 ARG 78 HB3 -0.60 0.26 0.11 -0.04 1.80 1.53 2oehA12 ARG 78 HG2 -0.04 0.01 -0.22 -0.04 1.67 1.38 2oehA12 ARG 78 HG3 0.20 -0.05 0.01 -0.04 1.67 1.79 2oehA12 ARG 78 HD2 -0.12 -0.02 0.02 -0.04 3.22 3.06 2oehA12 ARG 78 HD3 -0.08 0.04 -0.05 -0.04 3.22 3.09 2oehA12 ARG 79 H -0.43 0.26 -0.41 -0.55 8.46 7.32 2oehA12 ARG 79 HA -0.07 0.08 0.41 -0.75 4.34 4.00 2oehA12 ARG 79 HB2 -0.33 0.17 0.08 -0.04 1.90 1.77 2oehA12 ARG 79 HB3 -0.10 0.03 0.05 -0.04 1.80 1.73 2oehA12 ARG 79 HG2 -0.10 -0.01 -0.02 -0.04 1.67 1.51 2oehA12 ARG 79 HG3 -0.22 0.01 0.05 -0.04 1.67 1.47 2oehA12 ARG 79 HD2 -0.10 -0.02 -0.01 -0.04 3.22 3.05 2oehA12 ARG 79 HD3 -0.13 0.02 0.02 -0.04 3.22 3.08 2oehA12 HIS 80 H -0.35 0.20 -0.30 -0.55 8.41 7.42 2oehA12 HIS 80 HA 0.01 0.17 0.63 -0.75 4.63 4.68 2oehA12 HIS 80 HB2 0.00 0.05 0.18 -0.04 3.26 3.45 2oehA12 HIS 80 HB3 0.02 -0.03 0.02 -0.04 3.20 3.18 2oehA12 HIS 80 HD2 0.01 -0.15 0.02 -0.04 6.97 6.81 2oehA12 HIS 80 HE1 0.01 0.00 -0.03 -0.04 7.75 7.68 2oehA12 TYR 81 H 0.16 0.66 0.03 -0.55 8.29 8.58 2oehA12 TYR 81 HA 0.19 -0.05 0.26 -0.75 4.56 4.21 2oehA12 TYR 81 HB2 0.45 0.06 0.09 -0.04 3.06 3.62 2oehA12 TYR 81 HB3 0.42 0.14 0.14 -0.04 2.98 3.64 2oehA12 TYR 81 HD2 0.32 0.06 -0.21 -0.04 7.15 7.28 2oehA12 TYR 81 HE2 0.15 0.05 -0.07 -0.04 6.85 6.93 2oehA12 GLU 82 H 0.22 0.46 -0.33 -0.55 8.60 8.40 2oehA12 GLU 82 HA 0.08 -0.04 0.35 -0.75 4.29 3.93 2oehA12 GLU 82 HB2 0.12 -0.01 0.13 -0.04 2.09 2.29 2oehA12 GLU 82 HB3 0.26 0.04 0.11 -0.04 1.99 2.36 2oehA12 GLU 82 HG2 0.08 0.06 0.05 -0.04 2.34 2.48 2oehA12 GLU 82 HG3 0.07 0.06 -0.22 -0.04 2.34 2.22 2oehA12 ARG 83 H 0.09 0.36 -0.51 -0.55 8.46 7.85 2oehA12 ARG 83 HA 0.04 0.16 0.73 -0.75 4.34 4.51 2oehA12 ARG 83 HB2 0.06 0.08 0.05 -0.04 1.90 2.06 2oehA12 ARG 83 HB3 0.04 0.00 0.13 -0.04 1.80 1.92 2oehA12 ARG 83 HG2 0.05 -0.05 -0.31 -0.04 1.67 1.33 2oehA12 ARG 83 HG3 0.04 0.01 -0.02 -0.04 1.67 1.67 2oehA12 ARG 83 HD2 0.04 -0.01 0.06 -0.04 3.22 3.26 2oehA12 ARG 83 HD3 0.05 0.14 0.15 -0.04 3.22 3.52 2oehA12 LEU 84 H 0.02 0.15 0.05 -0.55 8.37 8.04 2oehA12 LEU 84 HA -0.02 0.22 0.67 -0.75 4.35 4.47 2oehA12 LEU 84 HB2 0.04 0.12 -0.10 -0.04 1.64 1.65 2oehA12 LEU 84 HB3 0.04 -0.08 -0.15 -0.04 1.64 1.41 2oehA12 LEU 84 HG -0.00 -0.09 -0.01 -0.04 1.64 1.50 2oehA12 LEU 84 HD13 -0.00 0.01 0.03 -0.04 0.93 0.92 2oehA12 LEU 84 HD23 0.02 -0.02 -0.10 -0.04 0.89 0.75 2oehA12 ILE 85 H -0.15 0.27 0.22 -0.55 8.25 8.04 2oehA12 ILE 85 HA -0.04 0.07 0.25 -0.75 4.18 3.71 2oehA12 ILE 85 HB -0.14 0.18 0.04 -0.04 1.89 1.92 2oehA12 ILE 85 HG12 -0.23 -0.04 -0.01 -0.04 1.49 1.18 2oehA12 ILE 85 HG13 -0.01 -0.06 0.13 -0.04 1.21 1.23 2oehA12 ILE 85 HG23 -0.89 -0.00 -0.08 -0.04 0.93 -0.08 2oehA12 ILE 85 HD13 -0.38 0.01 -0.03 -0.04 0.88 0.43 2oehA12 LEU 86 H -0.23 0.50 0.25 -0.55 8.37 8.34 2oehA12 LEU 86 HA -0.06 -0.02 0.45 -0.75 4.35 3.97 2oehA12 LEU 86 HB2 -0.10 -0.06 0.04 -0.04 1.64 1.47 2oehA12 LEU 86 HB3 -0.04 0.14 0.10 -0.04 1.64 1.79 2oehA12 LEU 86 HG -0.07 0.06 -0.14 -0.04 1.64 1.45 2oehA12 LEU 86 HD13 -0.31 -0.02 0.03 -0.04 0.93 0.59 2oehA12 LEU 86 HD23 -0.19 0.04 0.04 -0.04 0.89 0.74 2oehA12 PRO 87 HA 0.04 0.14 0.48 -0.51 4.44 4.58 2oehA12 PRO 87 HB2 0.15 0.03 -0.07 -0.04 2.28 2.35 2oehA12 PRO 87 HB3 0.07 0.07 0.02 -0.04 2.02 2.15 2oehA12 PRO 87 HG2 0.03 -0.00 -0.27 -0.04 2.03 1.75 2oehA12 PRO 87 HG3 0.04 0.20 -0.12 -0.04 2.03 2.11 2oehA12 PRO 87 HD2 -0.03 -0.20 -0.34 -0.04 3.68 3.07 2oehA12 PRO 87 HD3 0.01 0.32 -0.17 -0.04 3.65 3.77 2oehA12 TYR 88 H 0.06 0.30 -0.44 -0.55 8.29 7.66 2oehA12 TYR 88 HA -0.10 0.22 0.86 -0.75 4.56 4.78 2oehA12 TYR 88 HB2 0.00 0.02 -0.01 -0.04 3.06 3.03 2oehA12 TYR 88 HB3 -0.16 -0.03 0.01 -0.04 2.98 2.76 2oehA12 TYR 88 HD2 0.13 0.01 -0.23 -0.04 7.15 7.02 2oehA12 TYR 88 HE2 -0.07 0.00 -0.01 -0.04 6.85 6.73 2oehA12 GLU 89 H -0.16 0.75 0.16 -0.55 8.60 8.80 2oehA12 GLU 89 HA -0.61 -0.01 0.47 -0.75 4.29 3.40 2oehA12 GLU 89 HB2 -0.01 -0.03 0.12 -0.04 2.09 2.13 2oehA12 GLU 89 HB3 -0.06 -0.02 0.09 -0.04 1.99 1.96 2oehA12 GLU 89 HG2 -0.02 0.13 0.06 -0.04 2.34 2.46 2oehA12 GLU 89 HG3 -0.03 0.07 -0.18 -0.04 2.34 2.17 2oehA12 ARG 90 H -0.17 0.17 -0.77 -0.55 8.46 7.14 2oehA12 ARG 90 HA -0.08 0.06 0.33 -0.75 4.34 3.89 2oehA12 ARG 90 HB2 -0.05 0.08 -0.03 -0.04 1.90 1.86 2oehA12 ARG 90 HB3 -0.08 0.11 -0.06 -0.04 1.80 1.73 2oehA12 ARG 90 HG2 -0.04 -0.03 -0.12 -0.04 1.67 1.45 2oehA12 ARG 90 HG3 -0.03 -0.01 0.01 -0.04 1.67 1.60 2oehA12 ARG 90 HD2 -0.01 0.02 0.00 -0.04 3.22 3.19 2oehA12 ARG 90 HD3 -0.02 0.04 -0.01 -0.04 3.22 3.19 2oehA12 PHE 91 H -0.41 0.52 -0.20 -0.55 8.34 7.70 2oehA12 PHE 91 HA -0.14 0.12 0.59 -0.75 4.62 4.44 2oehA12 PHE 91 HB2 -0.21 0.00 0.06 -0.04 3.15 2.96 2oehA12 PHE 91 HB3 -0.31 0.02 0.07 -0.04 3.06 2.81 2oehA12 PHE 91 HD2 -0.47 -0.00 -0.16 -0.04 7.28 6.61 2oehA12 PHE 91 HE2 -0.58 -0.04 -0.04 -0.04 7.38 6.68 2oehA12 PHE 91 HZ -1.97 -0.07 -0.06 -0.04 7.32 5.19 2oehA12 ILE 92 H -0.64 0.24 -0.20 -0.55 8.25 7.10 2oehA12 ILE 92 HA 0.01 0.07 0.44 -0.75 4.18 3.94 2oehA12 ILE 92 HB -0.18 0.12 0.20 -0.04 1.89 1.98 2oehA12 ILE 92 HG12 -0.16 0.01 -0.02 -0.04 1.49 1.28 2oehA12 ILE 92 HG13 -1.26 0.00 0.05 -0.04 1.21 -0.04 2oehA12 ILE 92 HG23 0.06 0.00 -0.01 -0.04 0.93 0.93 2oehA12 ILE 92 HD13 -0.21 -0.02 -0.01 -0.04 0.88 0.60 2oehA12 LYS 93 H -0.11 0.56 -0.02 -0.55 8.42 8.29 2oehA12 LYS 93 HA -0.00 0.52 0.57 -0.75 4.32 4.66 2oehA12 LYS 93 HB2 -0.01 -0.07 0.07 -0.04 1.87 1.82 2oehA12 LYS 93 HB3 -0.02 0.02 0.01 -0.04 1.79 1.76 2oehA12 LYS 93 HG2 0.01 0.04 0.10 -0.04 1.46 1.57 2oehA12 LYS 93 HG3 0.02 0.03 0.20 -0.04 1.46 1.67 2oehA12 LYS 93 HD2 0.04 0.01 0.03 -0.04 1.69 1.72 2oehA12 LYS 93 HD3 0.05 -0.08 0.01 -0.04 1.68 1.62 2oehA12 LYS 93 HE2 0.02 0.00 -0.08 -0.04 2.99 2.89 2oehA12 LYS 93 HE3 0.03 0.06 -0.03 -0.04 2.99 3.01 2oehA12 GLY 94 H -0.03 0.04 -0.48 -0.55 8.43 7.41 2oehA12 GLY 94 HA2 -0.00 0.17 0.82 -0.51 4.01 4.48 2oehA12 GLY 94 HA3 -0.01 0.10 0.28 -0.51 4.01 3.87 2oehA12 GLU 95 H 0.01 0.15 -0.14 -0.55 8.60 8.08 2oehA12 GLU 95 HA 0.01 0.15 0.72 -0.75 4.29 4.42 2oehA12 GLU 95 HB2 0.03 0.09 0.11 -0.04 2.09 2.28 2oehA12 GLU 95 HB3 -0.00 -0.05 0.19 -0.04 1.99 2.09 2oehA12 GLU 95 HG2 -0.01 0.10 -0.09 -0.04 2.34 2.30 2oehA12 GLU 95 HG3 0.00 -0.06 -0.40 -0.04 2.34 1.84 2oehA12 GLU 96 H 0.02 0.05 -0.05 -0.55 8.60 8.07 2oehA12 GLU 96 HA 0.02 0.09 0.58 -0.75 4.29 4.22 2oehA12 GLU 96 HB2 0.06 0.06 -0.11 -0.04 2.09 2.07 2oehA12 GLU 96 HB3 0.05 0.07 0.18 -0.04 1.99 2.25 2oehA12 GLU 96 HG2 0.05 -0.01 -0.12 -0.04 2.34 2.22 2oehA12 GLU 96 HG3 0.04 -0.00 0.11 -0.04 2.34 2.44 2oehA12 ASP 97 H 0.02 0.68 0.30 -0.55 8.40 8.86 2oehA12 ASP 97 HA 0.02 0.07 0.61 -0.75 4.63 4.57 2oehA12 ASP 97 HB2 0.03 0.06 -0.22 -0.04 2.71 2.54 2oehA12 ASP 97 HB3 0.03 -0.03 0.01 -0.04 2.70 2.67 2oehA12 LYS 98 H 0.01 0.16 -0.03 -0.55 8.42 8.02 2oehA12 LYS 98 HA 0.02 0.17 0.88 -0.75 4.32 4.63 2oehA12 LYS 98 HB2 0.01 0.12 -0.17 -0.04 1.87 1.79 2oehA12 LYS 98 HB3 0.01 -0.07 0.12 -0.04 1.79 1.81 2oehA12 LYS 98 HG2 0.01 -0.01 -0.11 -0.04 1.46 1.30 2oehA12 LYS 98 HG3 0.01 0.05 0.14 -0.04 1.46 1.62 2oehA12 LYS 98 HD2 0.01 -0.02 0.04 -0.04 1.69 1.68 2oehA12 LYS 98 HD3 0.01 0.10 0.07 -0.04 1.68 1.82 2oehA12 LYS 98 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 2oehA12 LYS 98 HE3 0.01 -0.05 -0.05 -0.04 2.99 2.87 2oehA12 PRO 99 HA 0.01 0.11 0.54 -0.51 4.44 4.59 2oehA12 PRO 99 HB2 0.00 0.04 0.04 -0.04 2.28 2.32 2oehA12 PRO 99 HB3 0.01 -0.00 0.06 -0.04 2.02 2.04 2oehA12 PRO 99 HG2 0.01 0.05 -0.02 -0.04 2.03 2.03 2oehA12 PRO 99 HG3 0.01 0.02 -0.01 -0.04 2.03 2.01 2oehA12 PRO 99 HD2 0.02 0.14 0.15 -0.04 3.68 3.95 2oehA12 PRO 99 HD3 0.02 0.10 -0.17 -0.04 3.65 3.56 2oehA12 LEU 100 H 0.01 0.11 -0.20 -0.55 8.37 7.74 2oehA12 LEU 100 HA 0.01 0.22 0.95 -0.75 4.35 4.77 2oehA12 LEU 100 HB2 0.02 -0.09 0.08 -0.04 1.64 1.61 2oehA12 LEU 100 HB3 0.02 0.15 -0.04 -0.04 1.64 1.73 2oehA12 LEU 100 HG 0.01 -0.01 -0.02 -0.04 1.64 1.57 2oehA12 LEU 100 HD13 -0.00 0.05 0.04 -0.04 0.93 0.97 2oehA12 LEU 100 HD23 0.00 -0.04 -0.23 -0.04 0.89 0.59 2oehA12 PRO 101 HA 0.01 0.16 0.43 -0.51 4.44 4.52 2oehA12 PRO 101 HB2 0.01 -0.12 0.04 -0.04 2.28 2.16 2oehA12 PRO 101 HB3 0.01 0.07 0.09 -0.04 2.02 2.14 2oehA12 PRO 101 HG2 0.01 -0.04 0.06 -0.04 2.03 2.01 2oehA12 PRO 101 HG3 0.00 0.06 0.07 -0.04 2.03 2.12 2oehA12 PRO 101 HD2 0.01 0.10 0.24 -0.04 3.68 3.98 2oehA12 PRO 101 HD3 0.00 0.23 0.14 -0.04 3.65 3.99 2oehA12 PRO 102 HA 0.02 0.16 0.34 -0.51 4.44 4.44 2oehA12 PRO 102 HB2 0.01 0.02 0.07 -0.04 2.28 2.34 2oehA12 PRO 102 HB3 0.01 0.06 0.10 -0.04 2.02 2.15 2oehA12 PRO 102 HG2 0.01 0.02 -0.02 -0.04 2.03 1.99 2oehA12 PRO 102 HG3 0.01 0.06 0.06 -0.04 2.03 2.11 2oehA12 PRO 102 HD2 0.01 0.06 0.19 -0.04 3.68 3.89 2oehA12 PRO 102 HD3 0.01 0.21 0.19 -0.04 3.65 4.01 2oehA12 ILE 103 H 0.01 0.04 -0.70 -0.55 8.25 7.05 2oehA12 ILE 103 HA 0.01 0.11 0.51 -0.75 4.18 4.05 2oehA12 ILE 103 HB 0.01 -0.04 0.02 -0.04 1.89 1.84 2oehA12 ILE 103 HG12 0.00 -0.02 0.00 -0.04 1.49 1.44 2oehA12 ILE 103 HG13 0.01 0.03 0.08 -0.04 1.21 1.28 2oehA12 ILE 103 HG23 0.01 0.01 -0.15 -0.04 0.93 0.75 2oehA12 ILE 103 HD13 0.01 -0.00 0.04 -0.04 0.88 0.89 2oehA12 LYS 104 H 0.01 0.27 -0.42 -0.55 8.42 7.72 2oehA12 LYS 104 HA 0.01 0.16 0.85 -0.75 4.32 4.59 2oehA12 LYS 104 HB2 0.00 -0.07 -0.11 -0.04 1.87 1.65 2oehA12 LYS 104 HB3 0.01 0.01 0.15 -0.04 1.79 1.92 2oehA12 LYS 104 HG2 -0.00 -0.06 0.01 -0.04 1.46 1.37 2oehA12 LYS 104 HG3 0.01 0.20 -0.04 -0.04 1.46 1.58 2oehA12 LYS 104 HD2 -0.00 -0.10 -0.02 -0.04 1.69 1.52 2oehA12 LYS 104 HD3 -0.00 0.17 -0.00 -0.04 1.68 1.80 2oehA12 LYS 104 HE2 0.00 0.09 0.05 -0.04 2.99 3.09 2oehA12 LYS 104 HE3 0.00 -0.08 -0.01 -0.04 2.99 2.85 2oehA12 PRO 105 HA 0.04 0.11 0.53 -0.51 4.44 4.61 2oehA12 PRO 105 HB2 0.04 -0.02 -0.04 -0.04 2.28 2.22 2oehA12 PRO 105 HB3 0.03 0.05 0.04 -0.04 2.02 2.10 2oehA12 PRO 105 HG2 0.03 -0.05 0.00 -0.04 2.03 1.97 2oehA12 PRO 105 HG3 0.02 0.07 -0.00 -0.04 2.03 2.08 2oehA12 PRO 105 HD2 0.02 0.07 0.06 -0.04 3.68 3.79 2oehA12 PRO 105 HD3 0.02 0.23 -0.45 -0.04 3.65 3.41 2oehA12 ARG 106 H 0.02 0.11 -0.10 -0.55 8.46 7.93 2oehA12 ARG 106 HA 0.03 0.22 0.78 -0.75 4.34 4.63 2oehA12 ARG 106 HB2 0.02 0.02 0.02 -0.04 1.90 1.92 2oehA12 ARG 106 HB3 0.02 -0.23 0.14 -0.04 1.80 1.69 2oehA12 ARG 106 HG2 0.05 0.04 -0.24 -0.04 1.67 1.48 2oehA12 ARG 106 HG3 0.03 -0.00 -0.03 -0.04 1.67 1.62 2oehA12 ARG 106 HD2 0.05 0.09 0.05 -0.04 3.22 3.37 2oehA12 ARG 106 HD3 0.05 0.00 -0.01 -0.04 3.22 3.23 2oehA12 LYS 107 H 0.00 0.11 -0.01 -0.55 8.42 7.96 2oehA12 LYS 107 HA -0.02 0.14 0.24 -0.75 4.32 3.93 2oehA12 LYS 107 HB2 -0.02 0.09 0.01 -0.04 1.87 1.92 2oehA12 LYS 107 HB3 -0.01 -0.03 0.08 -0.04 1.79 1.79 2oehA12 LYS 107 HG2 -0.01 -0.04 0.07 -0.04 1.46 1.44 2oehA12 LYS 107 HG3 -0.02 0.06 0.15 -0.04 1.46 1.61 2oehA12 LYS 107 HD2 -0.01 -0.07 0.05 -0.04 1.69 1.61 2oehA12 LYS 107 HD3 -0.02 0.01 0.08 -0.04 1.68 1.71 2oehA12 LYS 107 HE2 -0.03 0.26 0.09 -0.04 2.99 3.27 2oehA12 LYS 107 HE3 -0.01 -0.04 0.05 -0.04 2.99 2.94