============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 14 0.900 -1.860 -18.418 1.286 -99.200 -91.000 PHE 37 1.000 0.837 16.054 3.603 -99.200 -91.000 TYR 46 0.840 6.048 13.667 1.712 -99.200 -91.000 PHE 58 1.000 11.820 -3.104 1.912 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ugoA12 GLY 1 HA2 0.00 0.00 0.18 -0.51 4.01 3.69 1ugoA12 GLY 1 HA3 0.00 -0.05 0.13 -0.51 4.01 3.59 1ugoA12 SER 2 H 0.00 0.03 0.07 -0.55 8.46 8.02 1ugoA12 SER 2 HA 0.00 0.23 1.01 -0.75 4.49 4.98 1ugoA12 SER 2 HB2 0.00 -0.02 -0.00 -0.04 3.95 3.90 1ugoA12 SER 2 HB3 0.00 -0.02 0.16 -0.04 3.93 4.03 1ugoA12 SER 3 H 0.00 0.17 0.17 -0.55 8.46 8.26 1ugoA12 SER 3 HA 0.00 0.05 0.38 -0.75 4.49 4.17 1ugoA12 SER 3 HB2 0.00 0.09 -0.38 -0.04 3.95 3.62 1ugoA12 SER 3 HB3 0.00 0.01 -0.06 -0.04 3.93 3.83 1ugoA12 GLY 4 H 0.00 0.10 0.04 -0.55 8.43 8.02 1ugoA12 GLY 4 HA2 0.00 0.21 0.87 -0.51 4.01 4.59 1ugoA12 GLY 4 HA3 0.00 -0.01 0.38 -0.51 4.01 3.87 1ugoA12 SER 5 H 0.00 0.26 0.20 -0.55 8.46 8.37 1ugoA12 SER 5 HA 0.00 0.16 0.77 -0.75 4.49 4.67 1ugoA12 SER 5 HB2 -0.00 -0.05 -0.05 -0.04 3.95 3.81 1ugoA12 SER 5 HB3 0.00 0.05 -0.08 -0.04 3.93 3.86 1ugoA12 SER 6 H 0.00 0.27 0.18 -0.55 8.46 8.36 1ugoA12 SER 6 HA 0.00 0.18 0.97 -0.75 4.49 4.89 1ugoA12 SER 6 HB2 0.00 0.01 0.05 -0.04 3.95 3.97 1ugoA12 SER 6 HB3 0.00 -0.01 0.04 -0.04 3.93 3.92 1ugoA12 GLY 7 H 0.00 0.10 0.07 -0.55 8.43 8.05 1ugoA12 GLY 7 HA2 0.00 -0.02 0.37 -0.51 4.01 3.86 1ugoA12 GLY 7 HA3 0.00 0.24 0.84 -0.51 4.01 4.58 1ugoA12 MET 8 H 0.00 0.19 0.06 -0.55 8.47 8.18 1ugoA12 MET 8 HA 0.00 0.11 0.43 -0.75 4.52 4.30 1ugoA12 MET 8 HB2 0.00 0.19 -0.20 -0.04 2.15 2.10 1ugoA12 MET 8 HB3 0.00 -0.11 0.01 -0.04 2.03 1.90 1ugoA12 MET 8 HG2 -0.00 -0.06 -0.07 -0.04 2.63 2.47 1ugoA12 MET 8 HG3 0.00 -0.00 -0.00 -0.04 2.56 2.51 1ugoA12 MET 8 HE3 -0.01 -0.01 -0.00 -0.04 2.10 2.04 1ugoA12 ASP 9 H 0.01 0.14 0.17 -0.55 8.40 8.17 1ugoA12 ASP 9 HA 0.01 0.25 1.01 -0.75 4.63 5.15 1ugoA12 ASP 9 HB2 0.02 -0.03 0.04 -0.04 2.71 2.69 1ugoA12 ASP 9 HB3 0.02 0.16 0.03 -0.04 2.70 2.86 1ugoA12 MET 10 H 0.01 0.17 0.16 -0.55 8.47 8.27 1ugoA12 MET 10 HA 0.01 0.18 0.98 -0.75 4.52 4.93 1ugoA12 MET 10 HB2 0.01 -0.01 0.13 -0.04 2.15 2.24 1ugoA12 MET 10 HB3 0.00 0.01 0.00 -0.04 2.03 2.01 1ugoA12 MET 10 HG2 0.00 0.02 -0.02 -0.04 2.63 2.60 1ugoA12 MET 10 HG3 0.00 0.04 -0.19 -0.04 2.56 2.38 1ugoA12 MET 10 HE3 0.00 0.00 -0.01 -0.04 2.10 2.06 1ugoA12 GLY 11 H 0.01 0.14 0.13 -0.55 8.43 8.16 1ugoA12 GLY 11 HA2 0.00 0.02 0.33 -0.51 4.01 3.85 1ugoA12 GLY 11 HA3 0.00 0.02 0.57 -0.51 4.01 4.10 1ugoA12 ASN 12 H 0.00 0.09 0.20 -0.55 8.53 8.28 1ugoA12 ASN 12 HA 0.01 0.07 0.33 -0.75 4.76 4.42 1ugoA12 ASN 12 HB2 0.00 0.05 0.10 -0.04 2.88 2.99 1ugoA12 ASN 12 HB3 -0.00 -0.15 0.04 -0.04 2.79 2.64 1ugoA12 ASN 12 HD21 -0.00 0.02 0.10 -0.04 7.03 7.11 1ugoA12 ASN 12 HD22 -0.01 0.04 0.04 -0.04 7.74 7.78 1ugoA12 GLN 13 H 0.02 0.13 0.02 -0.55 8.47 8.10 1ugoA12 GLN 13 HA 0.05 0.22 0.80 -0.75 4.36 4.67 1ugoA12 GLN 13 HB2 0.02 0.14 -0.15 -0.04 2.15 2.12 1ugoA12 GLN 13 HB3 0.03 -0.00 0.10 -0.04 2.02 2.11 1ugoA12 GLN 13 HG2 0.04 -0.11 0.07 -0.04 2.40 2.35 1ugoA12 GLN 13 HG3 0.03 0.01 0.02 -0.04 2.39 2.41 1ugoA12 GLN 13 HE21 0.02 -0.05 -0.01 -0.04 6.97 6.89 1ugoA12 GLN 13 HE22 0.01 0.04 -0.02 -0.04 7.69 7.68 1ugoA12 HIS 14 H 0.06 0.14 -0.13 -0.55 8.41 7.93 1ugoA12 HIS 14 HA 0.00 0.16 0.42 -0.75 4.63 4.45 1ugoA12 HIS 14 HB2 -0.00 0.10 -0.18 -0.04 3.26 3.15 1ugoA12 HIS 14 HB3 0.00 -0.17 0.21 -0.04 3.20 3.19 1ugoA12 HIS 14 HD2 -0.00 0.07 0.03 -0.04 6.97 7.03 1ugoA12 HIS 14 HE1 0.00 0.13 0.02 -0.04 7.75 7.86 1ugoA12 PRO 15 HA -0.01 0.15 0.47 -0.51 4.44 4.55 1ugoA12 PRO 15 HB2 -0.04 0.09 0.08 -0.04 2.28 2.36 1ugoA12 PRO 15 HB3 -0.06 0.07 0.11 -0.04 2.02 2.09 1ugoA12 PRO 15 HG2 -0.22 0.09 0.05 -0.04 2.03 1.91 1ugoA12 PRO 15 HG3 -0.18 0.09 0.08 -0.04 2.03 1.98 1ugoA12 PRO 15 HD2 -1.34 0.09 0.22 -0.04 3.68 2.62 1ugoA12 PRO 15 HD3 -0.38 0.12 0.21 -0.04 3.65 3.56 1ugoA12 SER 16 H 0.46 -0.08 -0.40 -0.55 8.46 7.89 1ugoA12 SER 16 HA 0.10 0.30 0.95 -0.75 4.49 5.09 1ugoA12 SER 16 HB2 0.24 -0.08 0.07 -0.04 3.95 4.13 1ugoA12 SER 16 HB3 0.08 0.03 -0.06 -0.04 3.93 3.94 1ugoA12 ILE 17 H 0.20 0.02 0.06 -0.55 8.25 7.97 1ugoA12 ILE 17 HA 0.00 0.04 0.44 -0.75 4.18 3.90 1ugoA12 ILE 17 HB 0.06 0.33 0.16 -0.04 1.89 2.40 1ugoA12 ILE 17 HG12 -0.23 -0.15 0.03 -0.04 1.49 1.10 1ugoA12 ILE 17 HG13 -0.13 0.05 -0.03 -0.04 1.21 1.06 1ugoA12 ILE 17 HG23 -0.00 0.01 -0.04 -0.04 0.93 0.86 1ugoA12 ILE 17 HD13 -0.08 -0.01 -0.11 -0.04 0.88 0.64 1ugoA12 SER 18 H 0.08 0.49 -0.08 -0.55 8.46 8.40 1ugoA12 SER 18 HA 0.03 0.05 0.36 -0.75 4.49 4.17 1ugoA12 SER 18 HB2 0.03 0.00 0.03 -0.04 3.95 3.97 1ugoA12 SER 18 HB3 0.03 -0.01 0.00 -0.04 3.93 3.92 1ugoA12 ARG 19 H 0.04 0.11 -0.71 -0.55 8.46 7.35 1ugoA12 ARG 19 HA 0.02 0.09 0.35 -0.75 4.34 4.04 1ugoA12 ARG 19 HB2 0.04 0.08 0.13 -0.04 1.90 2.10 1ugoA12 ARG 19 HB3 0.03 -0.00 0.08 -0.04 1.80 1.87 1ugoA12 ARG 19 HG2 0.03 0.05 -0.01 -0.04 1.67 1.69 1ugoA12 ARG 19 HG3 0.02 -0.03 -0.03 -0.04 1.67 1.59 1ugoA12 ARG 19 HD2 0.02 -0.07 -0.03 -0.04 3.22 3.10 1ugoA12 ARG 19 HD3 0.02 0.19 0.08 -0.04 3.22 3.48 1ugoA12 LEU 20 H 0.02 0.46 0.04 -0.55 8.37 8.34 1ugoA12 LEU 20 HA 0.01 0.05 0.32 -0.75 4.35 3.97 1ugoA12 LEU 20 HB2 0.00 0.07 0.12 -0.04 1.64 1.79 1ugoA12 LEU 20 HB3 -0.00 0.00 -0.02 -0.04 1.64 1.59 1ugoA12 LEU 20 HG 0.00 0.01 0.01 -0.04 1.64 1.63 1ugoA12 LEU 20 HD13 0.01 0.08 0.06 -0.04 0.93 1.05 1ugoA12 LEU 20 HD23 -0.01 -0.03 -0.11 -0.04 0.89 0.70 1ugoA12 GLN 21 H 0.01 0.43 -0.63 -0.55 8.47 7.74 1ugoA12 GLN 21 HA 0.00 0.00 0.49 -0.75 4.36 4.10 1ugoA12 GLN 21 HB2 0.01 0.13 0.15 -0.04 2.15 2.41 1ugoA12 GLN 21 HB3 0.01 -0.01 -0.01 -0.04 2.02 1.96 1ugoA12 GLN 21 HG2 0.00 -0.05 0.05 -0.04 2.40 2.37 1ugoA12 GLN 21 HG3 0.01 0.04 0.01 -0.04 2.39 2.40 1ugoA12 GLN 21 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.91 1ugoA12 GLN 21 HE22 0.01 0.00 0.00 -0.04 7.69 7.66 1ugoA12 GLU 22 H 0.01 0.55 0.01 -0.55 8.60 8.63 1ugoA12 GLU 22 HA 0.01 0.03 0.55 -0.75 4.29 4.12 1ugoA12 GLU 22 HB2 0.01 0.09 0.22 -0.04 2.09 2.37 1ugoA12 GLU 22 HB3 0.01 -0.05 0.08 -0.04 1.99 1.98 1ugoA12 GLU 22 HG2 0.01 -0.04 0.01 -0.04 2.34 2.27 1ugoA12 GLU 22 HG3 0.01 0.01 0.01 -0.04 2.34 2.33 1ugoA12 ILE 23 H 0.01 0.27 -0.52 -0.55 8.25 7.46 1ugoA12 ILE 23 HA 0.01 0.15 0.81 -0.75 4.18 4.40 1ugoA12 ILE 23 HB 0.01 0.00 -0.02 -0.04 1.89 1.84 1ugoA12 ILE 23 HG12 0.02 0.03 -0.02 -0.04 1.49 1.47 1ugoA12 ILE 23 HG13 0.01 0.03 -0.20 -0.04 1.21 1.01 1ugoA12 ILE 23 HG23 0.01 0.01 -0.09 -0.04 0.93 0.82 1ugoA12 ILE 23 HD13 0.02 -0.01 -0.35 -0.04 0.88 0.50 1ugoA12 GLN 24 H 0.00 0.54 0.05 -0.55 8.47 8.51 1ugoA12 GLN 24 HA -0.00 0.04 0.53 -0.75 4.36 4.17 1ugoA12 GLN 24 HB2 0.00 0.07 0.29 -0.04 2.15 2.47 1ugoA12 GLN 24 HB3 -0.00 -0.03 0.02 -0.04 2.02 1.97 1ugoA12 GLN 24 HG2 -0.00 -0.05 0.07 -0.04 2.40 2.38 1ugoA12 GLN 24 HG3 -0.00 0.14 0.09 -0.04 2.39 2.58 1ugoA12 GLN 24 HE21 -0.00 -0.04 -0.08 -0.04 6.97 6.81 1ugoA12 GLN 24 HE22 -0.01 -0.04 -0.05 -0.04 7.69 7.56 1ugoA12 ARG 25 H 0.00 0.54 0.02 -0.55 8.46 8.46 1ugoA12 ARG 25 HA -0.00 0.04 0.31 -0.75 4.34 3.93 1ugoA12 ARG 25 HB2 0.00 -0.01 0.06 -0.04 1.90 1.91 1ugoA12 ARG 25 HB3 0.00 0.05 0.13 -0.04 1.80 1.94 1ugoA12 ARG 25 HG2 0.00 0.15 0.10 -0.04 1.67 1.88 1ugoA12 ARG 25 HG3 0.00 0.02 -0.29 -0.04 1.67 1.35 1ugoA12 ARG 25 HD2 0.00 -0.03 -0.03 -0.04 3.22 3.12 1ugoA12 ARG 25 HD3 0.00 0.00 -0.01 -0.04 3.22 3.18 1ugoA12 GLU 26 H -0.00 0.11 -1.13 -0.55 8.60 7.03 1ugoA12 GLU 26 HA -0.00 0.10 0.46 -0.75 4.29 4.10 1ugoA12 GLU 26 HB2 -0.00 0.24 0.12 -0.04 2.09 2.41 1ugoA12 GLU 26 HB3 -0.01 -0.03 -0.04 -0.04 1.99 1.87 1ugoA12 GLU 26 HG2 -0.00 -0.07 -0.07 -0.04 2.34 2.15 1ugoA12 GLU 26 HG3 0.00 0.24 0.13 -0.04 2.34 2.67 1ugoA12 VAL 27 H -0.01 0.48 0.09 -0.55 8.24 8.26 1ugoA12 VAL 27 HA -0.02 0.04 0.34 -0.75 4.13 3.74 1ugoA12 VAL 27 HB -0.01 -0.02 0.05 -0.04 2.12 2.10 1ugoA12 VAL 27 HG13 -0.01 0.04 0.09 -0.04 0.97 1.04 1ugoA12 VAL 27 HG23 -0.01 0.01 0.06 -0.04 0.95 0.98 1ugoA12 LYS 28 H -0.00 0.56 -0.38 -0.55 8.42 8.05 1ugoA12 LYS 28 HA -0.00 0.07 0.56 -0.75 4.32 4.19 1ugoA12 LYS 28 HB2 -0.00 0.04 -0.01 -0.04 1.87 1.85 1ugoA12 LYS 28 HB3 -0.00 0.04 -0.00 -0.04 1.79 1.79 1ugoA12 LYS 28 HG2 0.00 -0.01 -0.05 -0.04 1.46 1.36 1ugoA12 LYS 28 HG3 0.00 -0.00 0.03 -0.04 1.46 1.45 1ugoA12 LYS 28 HD2 -0.00 0.03 -0.01 -0.04 1.69 1.67 1ugoA12 LYS 28 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 1ugoA12 LYS 28 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.88 1ugoA12 LYS 28 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.88 1ugoA12 ALA 29 H -0.00 0.39 -0.29 -0.55 8.40 7.95 1ugoA12 ALA 29 HA 0.00 0.05 0.50 -0.75 4.34 4.14 1ugoA12 ALA 29 HB3 -0.00 -0.01 0.19 -0.04 1.41 1.55 1ugoA12 ILE 30 H -0.01 0.14 -0.81 -0.55 8.25 7.02 1ugoA12 ILE 30 HA -0.00 0.16 0.83 -0.75 4.18 4.41 1ugoA12 ILE 30 HB -0.03 -0.10 0.08 -0.04 1.89 1.80 1ugoA12 ILE 30 HG12 -0.02 -0.04 -0.22 -0.04 1.49 1.17 1ugoA12 ILE 30 HG13 -0.02 0.24 -0.00 -0.04 1.21 1.39 1ugoA12 ILE 30 HG23 -0.01 -0.03 -0.23 -0.04 0.93 0.62 1ugoA12 ILE 30 HD13 -0.05 -0.05 -0.08 -0.04 0.88 0.66 1ugoA12 GLU 31 H -0.00 0.23 -0.35 -0.55 8.60 7.93 1ugoA12 GLU 31 HA -0.01 0.05 0.53 -0.75 4.29 4.10 1ugoA12 GLU 31 HB2 -0.01 0.06 0.21 -0.04 2.09 2.31 1ugoA12 GLU 31 HB3 -0.00 0.25 0.27 -0.04 1.99 2.47 1ugoA12 GLU 31 HG2 0.00 -0.05 -0.33 -0.04 2.34 1.92 1ugoA12 GLU 31 HG3 -0.00 -0.05 0.05 -0.04 2.34 2.30 1ugoA12 PRO 32 HA 0.02 0.04 0.50 -0.51 4.44 4.50 1ugoA12 PRO 32 HB2 0.02 0.04 0.02 -0.04 2.28 2.33 1ugoA12 PRO 32 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 1ugoA12 PRO 32 HG2 0.01 0.09 -0.09 -0.04 2.03 2.00 1ugoA12 PRO 32 HG3 0.01 0.07 0.03 -0.04 2.03 2.09 1ugoA12 PRO 32 HD2 0.00 0.00 -0.48 -0.04 3.68 3.16 1ugoA12 PRO 32 HD3 0.00 0.37 0.16 -0.04 3.65 4.15 1ugoA12 GLN 33 H 0.01 0.28 -1.10 -0.55 8.47 7.11 1ugoA12 GLN 33 HA 0.07 0.19 0.60 -0.75 4.36 4.47 1ugoA12 GLN 33 HB2 -0.00 0.27 0.06 -0.04 2.15 2.44 1ugoA12 GLN 33 HB3 0.02 -0.08 0.04 -0.04 2.02 1.95 1ugoA12 GLN 33 HG2 0.04 0.02 -0.07 -0.04 2.40 2.34 1ugoA12 GLN 33 HG3 0.02 0.07 -0.08 -0.04 2.39 2.36 1ugoA12 GLN 33 HE21 -0.01 0.02 0.07 -0.04 6.97 7.01 1ugoA12 GLN 33 HE22 -0.00 -0.06 -0.01 -0.04 7.69 7.57 1ugoA12 VAL 34 H 0.02 0.26 -0.18 -0.55 8.24 7.78 1ugoA12 VAL 34 HA -0.02 0.16 0.87 -0.75 4.13 4.38 1ugoA12 VAL 34 HB -0.15 -0.06 -0.03 -0.04 2.12 1.85 1ugoA12 VAL 34 HG13 -0.03 0.08 0.14 -0.04 0.97 1.11 1ugoA12 VAL 34 HG23 -0.04 0.01 -0.13 -0.04 0.95 0.75 1ugoA12 VAL 35 H 0.04 0.30 0.15 -0.55 8.24 8.17 1ugoA12 VAL 35 HA 0.05 0.12 0.51 -0.75 4.13 4.06 1ugoA12 VAL 35 HB 0.03 -0.06 0.13 -0.04 2.12 2.18 1ugoA12 VAL 35 HG13 0.03 0.00 -0.03 -0.04 0.97 0.93 1ugoA12 VAL 35 HG23 0.01 0.06 0.06 -0.04 0.95 1.04 1ugoA12 GLY 36 H 0.07 0.12 -0.29 -0.55 8.43 7.78 1ugoA12 GLY 36 HA2 0.05 0.18 0.65 -0.51 4.01 4.38 1ugoA12 GLY 36 HA3 0.05 -0.00 0.29 -0.51 4.01 3.83 1ugoA12 PHE 37 H 0.21 0.13 -1.06 -0.55 8.34 7.06 1ugoA12 PHE 37 HA 0.02 0.04 0.33 -0.75 4.62 4.26 1ugoA12 PHE 37 HB2 0.02 0.12 0.01 -0.04 3.15 3.27 1ugoA12 PHE 37 HB3 0.04 0.22 -0.12 -0.04 3.06 3.16 1ugoA12 PHE 37 HD2 0.06 0.16 -0.16 -0.04 7.28 7.30 1ugoA12 PHE 37 HE2 0.11 -0.05 -0.19 -0.04 7.38 7.21 1ugoA12 PHE 37 HZ 0.17 -0.15 -0.06 -0.04 7.32 7.24 1ugoA12 SER 38 H -1.66 0.04 -0.04 -0.55 8.46 6.25 1ugoA12 SER 38 HA -0.30 0.27 0.51 -0.75 4.49 4.22 1ugoA12 SER 38 HB2 -0.18 0.06 -0.36 -0.04 3.95 3.43 1ugoA12 SER 38 HB3 -0.22 -0.12 0.09 -0.04 3.93 3.64 1ugoA12 GLY 39 H -0.26 0.62 0.24 -0.55 8.43 8.48 1ugoA12 GLY 39 HA2 -0.13 0.03 0.34 -0.51 4.01 3.74 1ugoA12 GLY 39 HA3 -0.21 -0.05 0.53 -0.51 4.01 3.77 1ugoA12 LEU 40 H 0.05 0.02 0.13 -0.55 8.37 8.03 1ugoA12 LEU 40 HA 0.01 0.29 0.77 -0.75 4.35 4.67 1ugoA12 LEU 40 HB2 -0.01 -0.02 0.01 -0.04 1.64 1.57 1ugoA12 LEU 40 HB3 -0.06 -0.02 0.00 -0.04 1.64 1.52 1ugoA12 LEU 40 HG -0.01 0.05 -0.14 -0.04 1.64 1.49 1ugoA12 LEU 40 HD13 -0.02 0.01 -0.03 -0.04 0.93 0.85 1ugoA12 LEU 40 HD23 -0.02 0.01 0.03 -0.04 0.89 0.86 1ugoA12 SER 41 H -0.18 0.19 0.06 -0.55 8.46 7.98 1ugoA12 SER 41 HA -1.75 0.16 0.61 -0.75 4.49 2.76 1ugoA12 SER 41 HB2 -0.51 0.03 0.16 -0.04 3.95 3.59 1ugoA12 SER 41 HB3 -0.27 0.11 0.11 -0.04 3.93 3.84 1ugoA12 ASP 42 H -0.25 0.24 -0.65 -0.55 8.40 7.19 1ugoA12 ASP 42 HA -0.02 0.03 0.29 -0.75 4.63 4.18 1ugoA12 ASP 42 HB2 -0.02 -0.02 0.19 -0.04 2.71 2.82 1ugoA12 ASP 42 HB3 -0.07 0.26 0.34 -0.04 2.70 3.18 1ugoA12 ASP 43 H 0.13 0.07 0.20 -0.55 8.40 8.25 1ugoA12 ASP 43 HA 0.05 0.35 1.00 -0.75 4.63 5.28 1ugoA12 ASP 43 HB2 0.12 -0.05 0.09 -0.04 2.71 2.83 1ugoA12 ASP 43 HB3 0.20 -0.06 0.01 -0.04 2.70 2.81 1ugoA12 LYS 44 H 0.06 0.24 0.12 -0.55 8.42 8.29 1ugoA12 LYS 44 HA 0.06 0.11 0.53 -0.75 4.32 4.26 1ugoA12 LYS 44 HB2 0.04 0.00 0.21 -0.04 1.87 2.08 1ugoA12 LYS 44 HB3 0.04 0.06 0.27 -0.04 1.79 2.13 1ugoA12 LYS 44 HG2 0.03 -0.01 0.01 -0.04 1.46 1.45 1ugoA12 LYS 44 HG3 0.03 0.03 0.06 -0.04 1.46 1.53 1ugoA12 LYS 44 HD2 0.03 0.03 0.04 -0.04 1.69 1.75 1ugoA12 LYS 44 HD3 0.04 -0.02 -0.00 -0.04 1.68 1.66 1ugoA12 LYS 44 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1ugoA12 LYS 44 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 1ugoA12 ASN 45 H 0.14 0.48 -0.18 -0.55 8.53 8.42 1ugoA12 ASN 45 HA 0.09 0.11 0.40 -0.75 4.76 4.61 1ugoA12 ASN 45 HB2 0.18 0.02 -0.47 -0.04 2.88 2.57 1ugoA12 ASN 45 HB3 0.42 0.02 -0.08 -0.04 2.79 3.11 1ugoA12 ASN 45 HD21 0.08 0.31 0.25 -0.04 7.03 7.63 1ugoA12 ASN 45 HD22 0.07 -0.02 0.08 -0.04 7.74 7.83 1ugoA12 TYR 46 H 0.36 0.11 0.02 -0.55 8.29 8.23 1ugoA12 TYR 46 HA -0.29 0.16 0.35 -0.75 4.56 4.03 1ugoA12 TYR 46 HB2 0.14 0.18 0.20 -0.04 3.06 3.54 1ugoA12 TYR 46 HB3 0.04 -0.29 0.23 -0.04 2.98 2.92 1ugoA12 TYR 46 HD2 -0.25 0.03 -0.21 -0.04 7.15 6.68 1ugoA12 TYR 46 HE2 -0.07 0.08 -0.19 -0.04 6.85 6.63 1ugoA12 LYS 47 H 0.21 0.17 -0.11 -0.55 8.42 8.13 1ugoA12 LYS 47 HA 0.09 0.07 0.31 -0.75 4.32 4.03 1ugoA12 LYS 47 HB2 0.08 -0.01 0.08 -0.04 1.87 1.97 1ugoA12 LYS 47 HB3 0.04 0.05 -0.06 -0.04 1.79 1.78 1ugoA12 LYS 47 HG2 0.07 0.04 -0.01 -0.04 1.46 1.52 1ugoA12 LYS 47 HG3 0.14 0.02 0.01 -0.04 1.46 1.59 1ugoA12 LYS 47 HD2 0.09 0.03 -0.04 -0.04 1.69 1.72 1ugoA12 LYS 47 HD3 0.16 -0.12 0.06 -0.04 1.68 1.74 1ugoA12 LYS 47 HE2 0.07 0.00 -0.36 -0.04 2.99 2.66 1ugoA12 LYS 47 HE3 0.06 -0.04 -0.05 -0.04 2.99 2.92 1ugoA12 ARG 48 H 0.02 0.08 -0.29 -0.55 8.46 7.71 1ugoA12 ARG 48 HA -0.02 -0.00 0.30 -0.75 4.34 3.86 1ugoA12 ARG 48 HB2 0.01 -0.04 0.12 -0.04 1.90 1.96 1ugoA12 ARG 48 HB3 -0.02 0.03 0.12 -0.04 1.80 1.89 1ugoA12 ARG 48 HG2 -0.00 0.04 -0.02 -0.04 1.67 1.65 1ugoA12 ARG 48 HG3 -0.01 -0.04 -0.01 -0.04 1.67 1.57 1ugoA12 ARG 48 HD2 0.01 -0.06 -0.00 -0.04 3.22 3.13 1ugoA12 ARG 48 HD3 0.01 0.03 -0.01 -0.04 3.22 3.21 1ugoA12 LEU 49 H -0.10 0.38 -0.04 -0.55 8.37 8.06 1ugoA12 LEU 49 HA -0.10 -0.00 0.34 -0.75 4.35 3.83 1ugoA12 LEU 49 HB2 -0.32 0.06 0.15 -0.04 1.64 1.49 1ugoA12 LEU 49 HB3 -0.28 0.00 -0.02 -0.04 1.64 1.30 1ugoA12 LEU 49 HG -0.08 -0.04 0.00 -0.04 1.64 1.48 1ugoA12 LEU 49 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.79 1ugoA12 LEU 49 HD23 -0.14 0.03 -0.32 -0.04 0.89 0.41 1ugoA12 GLU 50 H -0.40 0.60 -0.03 -0.55 8.60 8.22 1ugoA12 GLU 50 HA -0.22 -0.04 0.35 -0.75 4.29 3.62 1ugoA12 GLU 50 HB2 -0.53 -0.01 0.07 -0.04 2.09 1.57 1ugoA12 GLU 50 HB3 -0.18 0.11 0.14 -0.04 1.99 2.02 1ugoA12 GLU 50 HG2 -0.03 -0.01 -0.13 -0.04 2.34 2.13 1ugoA12 GLU 50 HG3 -0.08 -0.08 -0.04 -0.04 2.34 2.10 1ugoA12 ARG 51 H -0.08 0.84 -0.06 -0.55 8.46 8.61 1ugoA12 ARG 51 HA -0.03 -0.07 0.38 -0.75 4.34 3.87 1ugoA12 ARG 51 HB2 -0.04 0.18 0.20 -0.04 1.90 2.21 1ugoA12 ARG 51 HB3 -0.03 -0.08 -0.03 -0.04 1.80 1.62 1ugoA12 ARG 51 HG2 -0.02 0.03 0.03 -0.04 1.67 1.67 1ugoA12 ARG 51 HG3 -0.01 -0.07 -0.05 -0.04 1.67 1.49 1ugoA12 ARG 51 HD2 -0.03 -0.01 -0.01 -0.04 3.22 3.13 1ugoA12 ARG 51 HD3 -0.02 -0.03 0.01 -0.04 3.22 3.15 1ugoA12 ILE 52 H -0.06 0.95 0.08 -0.55 8.25 8.67 1ugoA12 ILE 52 HA -0.03 -0.07 0.39 -0.75 4.18 3.72 1ugoA12 ILE 52 HB -0.06 0.13 0.18 -0.04 1.89 2.11 1ugoA12 ILE 52 HG12 -0.02 -0.06 -0.02 -0.04 1.49 1.34 1ugoA12 ILE 52 HG13 -0.04 0.15 -0.01 -0.04 1.21 1.27 1ugoA12 ILE 52 HG23 -0.02 -0.02 -0.15 -0.04 0.93 0.69 1ugoA12 ILE 52 HD13 -0.03 -0.03 -0.15 -0.04 0.88 0.63 1ugoA12 LEU 53 H -0.07 0.85 -0.01 -0.55 8.37 8.60 1ugoA12 LEU 53 HA -0.03 -0.04 0.39 -0.75 4.35 3.92 1ugoA12 LEU 53 HB2 -0.08 0.12 0.12 -0.04 1.64 1.75 1ugoA12 LEU 53 HB3 -0.04 -0.06 -0.05 -0.04 1.64 1.45 1ugoA12 LEU 53 HG -0.07 0.01 -0.03 -0.04 1.64 1.51 1ugoA12 LEU 53 HD13 -0.10 -0.01 -0.12 -0.04 0.93 0.66 1ugoA12 LEU 53 HD23 -0.03 0.04 0.05 -0.04 0.89 0.90 1ugoA12 THR 54 H -0.03 0.97 0.09 -0.55 8.28 8.77 1ugoA12 THR 54 HA 0.04 -0.07 0.38 -0.75 4.39 3.98 1ugoA12 THR 54 HB -0.00 0.25 0.13 -0.04 4.32 4.65 1ugoA12 THR 54 HG23 0.03 0.02 -0.08 -0.04 1.22 1.15 1ugoA12 LYS 55 H 0.01 1.01 -0.19 -0.55 8.42 8.70 1ugoA12 LYS 55 HA 0.03 -0.05 0.42 -0.75 4.32 3.96 1ugoA12 LYS 55 HB2 -0.01 0.24 0.22 -0.04 1.87 2.27 1ugoA12 LYS 55 HB3 -0.01 -0.07 0.01 -0.04 1.79 1.68 1ugoA12 LYS 55 HG2 -0.07 -0.06 -0.00 -0.04 1.46 1.28 1ugoA12 LYS 55 HG3 -0.06 -0.04 0.01 -0.04 1.46 1.33 1ugoA12 LYS 55 HD2 -0.04 -0.02 -0.14 -0.04 1.69 1.45 1ugoA12 LYS 55 HD3 -0.03 -0.01 -0.08 -0.04 1.68 1.52 1ugoA12 LYS 55 HE2 -0.07 -0.02 -0.03 -0.04 2.99 2.83 1ugoA12 LYS 55 HE3 -0.05 -0.03 -0.05 -0.04 2.99 2.83 1ugoA12 GLN 56 H 0.01 0.87 0.15 -0.55 8.47 8.96 1ugoA12 GLN 56 HA 0.03 -0.04 0.36 -0.75 4.36 3.95 1ugoA12 GLN 56 HB2 0.00 0.09 0.22 -0.04 2.15 2.42 1ugoA12 GLN 56 HB3 0.01 -0.07 0.06 -0.04 2.02 1.98 1ugoA12 GLN 56 HG2 -0.00 0.27 0.09 -0.04 2.40 2.72 1ugoA12 GLN 56 HG3 -0.00 -0.08 0.01 -0.04 2.39 2.27 1ugoA12 GLN 56 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 1ugoA12 GLN 56 HE22 0.00 0.03 0.00 -0.04 7.69 7.68 1ugoA12 LEU 57 H 0.03 0.87 -0.14 -0.55 8.37 8.59 1ugoA12 LEU 57 HA 0.01 -0.05 0.42 -0.75 4.35 3.97 1ugoA12 LEU 57 HB2 0.00 -0.05 0.09 -0.04 1.64 1.65 1ugoA12 LEU 57 HB3 0.04 0.17 0.16 -0.04 1.64 1.96 1ugoA12 LEU 57 HG -0.02 -0.01 0.01 -0.04 1.64 1.59 1ugoA12 LEU 57 HD13 -0.04 0.00 -0.14 -0.04 0.93 0.71 1ugoA12 LEU 57 HD23 -0.03 -0.02 0.07 -0.04 0.89 0.87 1ugoA12 PHE 58 H 0.19 0.84 0.06 -0.55 8.34 8.87 1ugoA12 PHE 58 HA -0.01 -0.08 0.37 -0.75 4.62 4.15 1ugoA12 PHE 58 HB2 -0.01 0.30 0.27 -0.04 3.15 3.67 1ugoA12 PHE 58 HB3 -0.01 0.04 0.05 -0.04 3.06 3.11 1ugoA12 PHE 58 HD2 -0.01 0.02 -0.00 -0.04 7.28 7.25 1ugoA12 PHE 58 HE2 -0.00 -0.02 -0.00 -0.04 7.38 7.31 1ugoA12 PHE 58 HZ -0.00 -0.02 -0.00 -0.04 7.32 7.25 1ugoA12 GLU 59 H 0.12 0.49 -0.70 -0.55 8.60 7.97 1ugoA12 GLU 59 HA 0.11 0.02 0.56 -0.75 4.29 4.24 1ugoA12 GLU 59 HB2 0.05 0.25 0.17 -0.04 2.09 2.52 1ugoA12 GLU 59 HB3 0.04 -0.12 -0.04 -0.04 1.99 1.83 1ugoA12 GLU 59 HG2 0.07 -0.01 -0.08 -0.04 2.34 2.28 1ugoA12 GLU 59 HG3 0.03 -0.01 -0.08 -0.04 2.34 2.24 1ugoA12 ILE 60 H 0.03 0.60 0.11 -0.55 8.25 8.45 1ugoA12 ILE 60 HA 0.01 -0.06 0.45 -0.75 4.18 3.82 1ugoA12 ILE 60 HB -0.01 0.14 0.21 -0.04 1.89 2.20 1ugoA12 ILE 60 HG12 0.01 -0.11 -0.02 -0.04 1.49 1.32 1ugoA12 ILE 60 HG13 0.02 0.36 0.04 -0.04 1.21 1.58 1ugoA12 ILE 60 HG23 -0.01 -0.04 -0.09 -0.04 0.93 0.74 1ugoA12 ILE 60 HD13 -0.00 -0.05 -0.28 -0.04 0.88 0.51 1ugoA12 ASP 61 H -0.03 0.46 -0.10 -0.55 8.40 8.19 1ugoA12 ASP 61 HA -0.04 -0.02 0.30 -0.75 4.63 4.12 1ugoA12 ASP 61 HB2 -0.13 -0.01 0.05 -0.04 2.71 2.58 1ugoA12 ASP 61 HB3 -0.14 0.14 -0.03 -0.04 2.70 2.64 1ugoA12 SER 62 H 0.02 0.19 -0.71 -0.55 8.46 7.42 1ugoA12 SER 62 HA 0.03 -0.01 0.35 -0.75 4.49 4.10 1ugoA12 SER 62 HB2 0.08 0.10 0.23 -0.04 3.95 4.32 1ugoA12 SER 62 HB3 0.05 -0.05 -0.01 -0.04 3.93 3.88 1ugoA12 VAL 63 H 0.02 0.40 -0.24 -0.55 8.24 7.87 1ugoA12 VAL 63 HA 0.03 -0.06 0.43 -0.75 4.13 3.77 1ugoA12 VAL 63 HB 0.01 0.32 0.25 -0.04 2.12 2.66 1ugoA12 VAL 63 HG13 0.02 -0.08 -0.20 -0.04 0.97 0.67 1ugoA12 VAL 63 HG23 0.03 0.00 0.08 -0.04 0.95 1.02 1ugoA12 ASP 64 H 0.03 0.13 0.26 -0.55 8.40 8.27 1ugoA12 ASP 64 HA 0.01 0.15 0.59 -0.75 4.63 4.63 1ugoA12 ASP 64 HB2 0.02 0.17 0.20 -0.04 2.71 3.05 1ugoA12 ASP 64 HB3 0.03 -0.05 0.18 -0.04 2.70 2.83 1ugoA12 THR 65 H 0.00 0.27 0.23 -0.55 8.28 8.24 1ugoA12 THR 65 HA -0.00 0.11 0.58 -0.75 4.39 4.32 1ugoA12 THR 65 HB -0.02 -0.40 0.14 -0.04 4.32 4.00 1ugoA12 THR 65 HG23 -0.01 0.09 -0.05 -0.04 1.22 1.21 1ugoA12 GLU 66 H 0.01 0.11 -0.12 -0.55 8.60 8.06 1ugoA12 GLU 66 HA 0.01 0.07 0.28 -0.75 4.29 3.89 1ugoA12 GLU 66 HB2 0.03 0.01 -0.25 -0.04 2.09 1.85 1ugoA12 GLU 66 HB3 0.02 0.07 0.07 -0.04 1.99 2.11 1ugoA12 GLU 66 HG2 0.01 0.02 0.04 -0.04 2.34 2.37 1ugoA12 GLU 66 HG3 0.02 0.01 0.01 -0.04 2.34 2.34 1ugoA12 GLY 67 H -0.00 -0.02 -0.34 -0.55 8.43 7.52 1ugoA12 GLY 67 HA2 -0.01 -0.08 0.27 -0.51 4.01 3.69 1ugoA12 GLY 67 HA3 -0.00 0.10 0.33 -0.51 4.01 3.92 1ugoA12 LYS 68 H -0.02 0.01 -0.05 -0.55 8.42 7.81 1ugoA12 LYS 68 HA -0.01 0.32 0.93 -0.75 4.32 4.81 1ugoA12 LYS 68 HB2 -0.04 -0.20 0.12 -0.04 1.87 1.71 1ugoA12 LYS 68 HB3 -0.03 -0.06 0.14 -0.04 1.79 1.80 1ugoA12 LYS 68 HG2 0.01 0.03 0.00 -0.04 1.46 1.47 1ugoA12 LYS 68 HG3 0.01 0.27 -0.21 -0.04 1.46 1.49 1ugoA12 LYS 68 HD2 0.05 0.01 -0.16 -0.04 1.69 1.55 1ugoA12 LYS 68 HD3 -0.00 -0.16 0.01 -0.04 1.68 1.48 1ugoA12 LYS 68 HE2 0.06 0.06 -0.01 -0.04 2.99 3.05 1ugoA12 LYS 68 HE3 0.15 -0.05 -0.01 -0.04 2.99 3.04 1ugoA12 GLY 69 H -0.02 -0.06 0.02 -0.55 8.43 7.82 1ugoA12 GLY 69 HA2 -0.02 0.05 0.29 -0.51 4.01 3.82 1ugoA12 GLY 69 HA3 -0.02 0.29 0.51 -0.51 4.01 4.28 1ugoA12 ASP 70 H -0.05 0.48 -0.57 -0.55 8.40 7.72 1ugoA12 ASP 70 HA -0.04 0.15 0.33 -0.75 4.63 4.31 1ugoA12 ASP 70 HB2 -0.13 -0.13 0.08 -0.04 2.71 2.49 1ugoA12 ASP 70 HB3 -0.10 0.03 -0.02 -0.04 2.70 2.56 1ugoA12 ILE 71 H -0.09 0.10 -0.14 -0.55 8.25 7.56 1ugoA12 ILE 71 HA -0.06 0.15 0.55 -0.75 4.18 4.06 1ugoA12 ILE 71 HB -0.06 -0.04 0.12 -0.04 1.89 1.86 1ugoA12 ILE 71 HG12 -0.12 -0.01 -0.14 -0.04 1.49 1.19 1ugoA12 ILE 71 HG13 -0.23 -0.04 -0.06 -0.04 1.21 0.83 1ugoA12 ILE 71 HG23 -0.02 0.04 -0.27 -0.04 0.93 0.64 1ugoA12 ILE 71 HD13 -0.28 0.05 0.01 -0.04 0.88 0.61 1ugoA12 GLN 72 H -0.04 -0.04 -0.09 -0.55 8.47 7.76 1ugoA12 GLN 72 HA -0.02 0.05 0.31 -0.75 4.36 3.95 1ugoA12 GLN 72 HB2 -0.02 -0.34 0.14 -0.04 2.15 1.88 1ugoA12 GLN 72 HB3 -0.02 0.19 -0.04 -0.04 2.02 2.11 1ugoA12 GLN 72 HG2 -0.02 0.03 0.12 -0.04 2.40 2.49 1ugoA12 GLN 72 HG3 -0.01 -0.09 0.07 -0.04 2.39 2.31 1ugoA12 GLN 72 HE21 -0.02 -0.05 0.10 -0.04 6.97 6.96 1ugoA12 GLN 72 HE22 -0.01 0.07 0.03 -0.04 7.69 7.74 1ugoA12 GLN 73 H -0.03 0.30 -1.03 -0.55 8.47 7.16 1ugoA12 GLN 73 HA -0.02 0.06 0.52 -0.75 4.36 4.17 1ugoA12 GLN 73 HB2 -0.03 0.27 0.16 -0.04 2.15 2.51 1ugoA12 GLN 73 HB3 -0.02 -0.02 -0.01 -0.04 2.02 1.93 1ugoA12 GLN 73 HG2 -0.01 -0.01 0.00 -0.04 2.40 2.34 1ugoA12 GLN 73 HG3 -0.02 -0.07 -0.03 -0.04 2.39 2.22 1ugoA12 GLN 73 HE21 -0.01 0.00 -0.02 -0.04 6.97 6.89 1ugoA12 GLN 73 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.60 1ugoA12 ALA 74 H -0.03 0.32 0.18 -0.55 8.40 8.32 1ugoA12 ALA 74 HA -0.01 0.08 0.45 -0.75 4.34 4.10 1ugoA12 ALA 74 HB3 -0.02 0.02 0.14 -0.04 1.41 1.51 1ugoA12 ARG 75 H -0.02 0.93 -0.01 -0.55 8.46 8.80 1ugoA12 ARG 75 HA -0.01 0.04 0.34 -0.75 4.34 3.95 1ugoA12 ARG 75 HB2 -0.02 -0.04 -0.24 -0.04 1.90 1.56 1ugoA12 ARG 75 HB3 -0.02 -0.03 0.01 -0.04 1.80 1.72 1ugoA12 ARG 75 HG2 -0.01 -0.06 0.01 -0.04 1.67 1.57 1ugoA12 ARG 75 HG3 -0.01 -0.02 -0.05 -0.04 1.67 1.56 1ugoA12 ARG 75 HD2 -0.02 -0.10 -0.12 -0.04 3.22 2.94 1ugoA12 ARG 75 HD3 -0.02 0.03 -0.31 -0.04 3.22 2.88 1ugoA12 LYS 76 H -0.02 0.39 -0.09 -0.55 8.42 8.15 1ugoA12 LYS 76 HA -0.02 -0.02 0.36 -0.75 4.32 3.88 1ugoA12 LYS 76 HB2 -0.01 -0.05 0.12 -0.04 1.87 1.89 1ugoA12 LYS 76 HB3 -0.02 -0.01 0.20 -0.04 1.79 1.92 1ugoA12 LYS 76 HG2 -0.01 0.03 0.16 -0.04 1.46 1.60 1ugoA12 LYS 76 HG3 -0.01 0.17 0.09 -0.04 1.46 1.67 1ugoA12 LYS 76 HD2 -0.01 0.02 -0.28 -0.04 1.69 1.38 1ugoA12 LYS 76 HD3 -0.01 -0.07 -0.07 -0.04 1.68 1.48 1ugoA12 LYS 76 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1ugoA12 LYS 76 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 1ugoA12 ARG 77 H -0.01 0.23 -0.97 -0.55 8.46 7.15 1ugoA12 ARG 77 HA -0.01 0.02 0.54 -0.75 4.34 4.14 1ugoA12 ARG 77 HB2 -0.01 0.05 0.33 -0.04 1.90 2.23 1ugoA12 ARG 77 HB3 -0.01 -0.09 0.03 -0.04 1.80 1.69 1ugoA12 ARG 77 HG2 -0.01 0.01 0.03 -0.04 1.67 1.66 1ugoA12 ARG 77 HG3 -0.01 -0.09 -0.04 -0.04 1.67 1.49 1ugoA12 ARG 77 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.16 1ugoA12 ARG 77 HD3 -0.01 -0.03 0.10 -0.04 3.22 3.24 1ugoA12 ALA 78 H -0.01 0.68 0.23 -0.55 8.40 8.75 1ugoA12 ALA 78 HA -0.01 0.03 0.65 -0.75 4.34 4.26 1ugoA12 ALA 78 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 1ugoA12 ALA 79 H -0.01 0.80 0.03 -0.55 8.40 8.67 1ugoA12 ALA 79 HA -0.01 0.01 0.39 -0.75 4.34 3.96 1ugoA12 ALA 79 HB3 -0.02 0.03 0.00 -0.04 1.41 1.38 1ugoA12 GLN 80 H -0.01 0.41 -0.28 -0.55 8.47 8.04 1ugoA12 GLN 80 HA -0.01 0.03 0.43 -0.75 4.36 4.05 1ugoA12 GLN 80 HB2 -0.01 0.12 0.12 -0.04 2.15 2.34 1ugoA12 GLN 80 HB3 -0.01 -0.03 0.01 -0.04 2.02 1.95 1ugoA12 GLN 80 HG2 -0.01 -0.06 0.02 -0.04 2.40 2.31 1ugoA12 GLN 80 HG3 -0.01 0.15 0.12 -0.04 2.39 2.60 1ugoA12 GLN 80 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.91 1ugoA12 GLN 80 HE22 -0.01 -0.02 0.00 -0.04 7.69 7.63 1ugoA12 GLU 81 H -0.01 0.34 -0.29 -0.55 8.60 8.10 1ugoA12 GLU 81 HA -0.01 0.01 0.35 -0.75 4.29 3.89 1ugoA12 GLU 81 HB2 -0.01 0.06 0.33 -0.04 2.09 2.43 1ugoA12 GLU 81 HB3 -0.01 -0.03 0.04 -0.04 1.99 1.94 1ugoA12 GLU 81 HG2 -0.01 -0.05 0.04 -0.04 2.34 2.28 1ugoA12 GLU 81 HG3 -0.01 -0.04 0.06 -0.04 2.34 2.31 1ugoA12 THR 82 H -0.01 0.61 -0.05 -0.55 8.28 8.28 1ugoA12 THR 82 HA -0.02 -0.01 0.37 -0.75 4.39 3.98 1ugoA12 THR 82 HB -0.01 0.08 0.16 -0.04 4.32 4.51 1ugoA12 THR 82 HG23 -0.01 -0.03 -0.02 -0.04 1.22 1.12 1ugoA12 GLU 83 H -0.01 0.43 -0.12 -0.55 8.60 8.35 1ugoA12 GLU 83 HA -0.02 -0.06 0.34 -0.75 4.29 3.81 1ugoA12 GLU 83 HB2 -0.01 0.10 0.14 -0.04 2.09 2.28 1ugoA12 GLU 83 HB3 -0.01 -0.07 0.04 -0.04 1.99 1.91 1ugoA12 GLU 83 HG2 -0.02 -0.06 0.12 -0.04 2.34 2.35 1ugoA12 GLU 83 HG3 -0.02 0.06 0.05 -0.04 2.34 2.39 1ugoA12 ARG 84 H -0.01 0.87 -0.19 -0.55 8.46 8.58 1ugoA12 ARG 84 HA -0.01 -0.08 0.34 -0.75 4.34 3.84 1ugoA12 ARG 84 HB2 -0.01 0.19 0.25 -0.04 1.90 2.29 1ugoA12 ARG 84 HB3 -0.01 -0.04 0.10 -0.04 1.80 1.81 1ugoA12 ARG 84 HG2 -0.00 -0.06 0.05 -0.04 1.67 1.62 1ugoA12 ARG 84 HG3 -0.00 -0.04 -0.01 -0.04 1.67 1.57 1ugoA12 ARG 84 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.13 1ugoA12 ARG 84 HD3 -0.00 0.02 -0.15 -0.04 3.22 3.05 1ugoA12 LEU 85 H -0.02 0.50 -0.04 -0.55 8.37 8.27 1ugoA12 LEU 85 HA -0.02 -0.02 0.41 -0.75 4.35 3.97 1ugoA12 LEU 85 HB2 -0.03 0.15 0.19 -0.04 1.64 1.91 1ugoA12 LEU 85 HB3 -0.05 -0.05 -0.00 -0.04 1.64 1.50 1ugoA12 LEU 85 HG -0.02 0.03 0.08 -0.04 1.64 1.69 1ugoA12 LEU 85 HD13 -0.01 0.00 0.09 -0.04 0.93 0.98 1ugoA12 LEU 85 HD23 -0.01 0.01 0.01 -0.04 0.89 0.87 1ugoA12 LEU 86 H -0.04 0.49 -0.09 -0.55 8.37 8.19 1ugoA12 LEU 86 HA -0.09 -0.08 0.34 -0.75 4.35 3.77 1ugoA12 LEU 86 HB2 -0.03 0.07 0.22 -0.04 1.64 1.87 1ugoA12 LEU 86 HB3 -0.03 -0.02 0.08 -0.04 1.64 1.63 1ugoA12 LEU 86 HG -0.07 -0.03 0.02 -0.04 1.64 1.51 1ugoA12 LEU 86 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.80 1ugoA12 LEU 86 HD23 -0.08 -0.02 0.03 -0.04 0.89 0.78 1ugoA12 LYS 87 H -0.01 0.62 -0.03 -0.55 8.42 8.44 1ugoA12 LYS 87 HA 0.01 -0.06 0.37 -0.75 4.32 3.89 1ugoA12 LYS 87 HB2 -0.00 0.21 0.18 -0.04 1.87 2.22 1ugoA12 LYS 87 HB3 0.01 -0.05 0.03 -0.04 1.79 1.73 1ugoA12 LYS 87 HG2 0.00 -0.07 0.06 -0.04 1.46 1.41 1ugoA12 LYS 87 HG3 -0.00 0.05 -0.02 -0.04 1.46 1.44 1ugoA12 LYS 87 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 1ugoA12 LYS 87 HD3 0.01 0.00 0.02 -0.04 1.68 1.66 1ugoA12 LYS 87 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 1ugoA12 LYS 87 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.91 1ugoA12 GLU 88 H -0.00 0.45 -0.08 -0.55 8.60 8.42 1ugoA12 GLU 88 HA 0.02 -0.07 0.35 -0.75 4.29 3.84 1ugoA12 GLU 88 HB2 -0.00 0.16 0.18 -0.04 2.09 2.38 1ugoA12 GLU 88 HB3 0.02 -0.03 0.00 -0.04 1.99 1.94 1ugoA12 GLU 88 HG2 0.01 -0.03 0.09 -0.04 2.34 2.36 1ugoA12 GLU 88 HG3 0.00 -0.03 -0.00 -0.04 2.34 2.27 1ugoA12 LEU 89 H -0.04 0.69 -0.16 -0.55 8.37 8.31 1ugoA12 LEU 89 HA -0.07 -0.02 0.34 -0.75 4.35 3.85 1ugoA12 LEU 89 HB2 -0.16 -0.00 0.12 -0.04 1.64 1.56 1ugoA12 LEU 89 HB3 -0.12 0.02 0.23 -0.04 1.64 1.73 1ugoA12 LEU 89 HG -0.54 -0.05 -0.09 -0.04 1.64 0.92 1ugoA12 LEU 89 HD13 -0.56 -0.02 0.03 -0.04 0.93 0.35 1ugoA12 LEU 89 HD23 -0.62 -0.03 -0.01 -0.04 0.89 0.19 1ugoA12 GLU 90 H 0.07 0.31 0.02 -0.55 8.60 8.45 1ugoA12 GLU 90 HA 0.21 -0.16 0.32 -0.75 4.29 3.90 1ugoA12 GLU 90 HB2 0.06 0.14 0.22 -0.04 2.09 2.47 1ugoA12 GLU 90 HB3 0.06 0.20 0.04 -0.04 1.99 2.25 1ugoA12 GLU 90 HG2 0.17 -0.12 0.07 -0.04 2.34 2.41 1ugoA12 GLU 90 HG3 0.12 -0.05 0.07 -0.04 2.34 2.44 1ugoA12 GLN 91 H 0.05 0.31 -0.13 -0.55 8.47 8.16 1ugoA12 GLN 91 HA 0.05 0.01 0.26 -0.75 4.36 3.92 1ugoA12 GLN 91 HB2 0.04 0.02 0.13 -0.04 2.15 2.30 1ugoA12 GLN 91 HB3 0.04 0.00 0.04 -0.04 2.02 2.06 1ugoA12 GLN 91 HG2 0.03 0.00 -0.03 -0.04 2.40 2.37 1ugoA12 GLN 91 HG3 0.03 -0.04 0.02 -0.04 2.39 2.36 1ugoA12 GLN 91 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.91 1ugoA12 GLN 91 HE22 0.01 -0.05 -0.01 -0.04 7.69 7.60 1ugoA12 ASN 92 H 0.08 0.87 0.12 -0.55 8.53 9.05 1ugoA12 ASN 92 HA 0.10 -0.10 0.29 -0.75 4.76 4.29 1ugoA12 ASN 92 HB2 0.11 0.09 0.06 -0.04 2.88 3.10 1ugoA12 ASN 92 HB3 0.31 -0.14 -0.08 -0.04 2.79 2.84 1ugoA12 ASN 92 HD21 0.09 0.51 0.12 -0.04 7.03 7.71 1ugoA12 ASN 92 HD22 0.18 -0.04 -0.15 -0.04 7.74 7.69 1ugoA12 ALA 93 H 0.23 0.84 -0.25 -0.55 8.40 8.68 1ugoA12 ALA 93 HA 0.55 -0.27 0.27 -0.75 4.34 4.13 1ugoA12 ALA 93 HB3 0.23 -0.07 -0.05 -0.04 1.41 1.48 1ugoA12 SER 94 H 0.08 0.31 0.03 -0.55 8.46 8.33 1ugoA12 SER 94 HA 0.04 0.16 0.52 -0.75 4.49 4.45 1ugoA12 SER 94 HB2 0.02 0.21 -0.24 -0.04 3.95 3.91 1ugoA12 SER 94 HB3 0.01 -0.30 0.12 -0.04 3.93 3.71 1ugoA12 GLY 95 H 0.01 -0.04 0.14 -0.55 8.43 7.99 1ugoA12 GLY 95 HA2 0.01 0.09 0.45 -0.51 4.01 4.05 1ugoA12 GLY 95 HA3 -0.00 -0.10 0.25 -0.51 4.01 3.66 1ugoA12 PRO 96 HA 0.02 0.21 0.48 -0.51 4.44 4.64 1ugoA12 PRO 96 HB2 0.01 -0.00 -0.01 -0.04 2.28 2.24 1ugoA12 PRO 96 HB3 0.01 0.08 0.08 -0.04 2.02 2.15 1ugoA12 PRO 96 HG2 0.01 -0.05 0.06 -0.04 2.03 2.00 1ugoA12 PRO 96 HG3 0.01 0.09 0.07 -0.04 2.03 2.15 1ugoA12 PRO 96 HD2 0.00 -0.05 0.09 -0.04 3.68 3.69 1ugoA12 PRO 96 HD3 0.01 0.21 0.20 -0.04 3.65 4.03 1ugoA12 SER 97 H 0.01 0.00 -0.07 -0.55 8.46 7.85 1ugoA12 SER 97 HA 0.01 0.15 0.43 -0.75 4.49 4.33 1ugoA12 SER 97 HB2 0.01 -0.07 -0.13 -0.04 3.95 3.72 1ugoA12 SER 97 HB3 0.01 -0.02 -0.04 -0.04 3.93 3.84 1ugoA12 SER 98 H 0.00 0.25 0.13 -0.55 8.46 8.30 1ugoA12 SER 98 HA -0.00 0.10 0.58 -0.75 4.49 4.41 1ugoA12 SER 98 HB2 -0.00 -0.00 0.05 -0.04 3.95 3.96 1ugoA12 SER 98 HB3 0.00 0.16 -0.18 -0.04 3.93 3.87 1ugoA12 GLY 99 H -0.00 0.19 0.05 -0.55 8.43 8.11 1ugoA12 GLY 99 HA2 0.00 0.10 0.20 -0.51 4.01 3.80 1ugoA12 GLY 99 HA3 -0.00 0.07 0.21 -0.51 4.01 3.78