============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 5 0.840 10.063 12.987 -2.367 -99.200 -91.000 PHE 9 1.000 2.920 8.486 5.153 -99.200 -91.000 TYR 18 0.840 -3.703 10.653 -1.496 -99.200 -91.000 HIS 19 0.900 -6.393 10.458 -5.484 -99.200 -91.000 TYR 20 0.840 -8.209 6.421 -1.626 -99.200 -91.000 PHE 31 1.000 -1.234 -2.440 -3.468 -99.200 -91.000 PHE 32 1.000 -5.073 1.086 0.032 -99.200 -91.000 TYR 42 0.840 -5.406 -8.994 0.691 -99.200 -91.000 HIS 45 0.900 1.927 -16.580 1.132 -99.200 -91.000 TYR 62 0.840 -2.812 -9.161 5.035 -99.200 -91.000 PHE 69 1.000 -6.258 -0.747 4.018 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hraA12 MET 1 HA -0.02 -0.04 0.18 -0.75 4.52 3.89 1hraA12 MET 1 HB2 -0.02 -0.08 0.04 -0.04 2.15 2.05 1hraA12 MET 1 HB3 -0.03 0.24 -0.10 -0.04 2.03 2.10 1hraA12 MET 1 HG2 -0.02 -0.02 0.06 -0.04 2.63 2.61 1hraA12 MET 1 HG3 -0.01 -0.04 0.04 -0.04 2.56 2.51 1hraA12 MET 1 HE3 -0.01 -0.02 0.02 -0.04 2.10 2.05 1hraA12 PRO 2 HA -0.03 -0.01 0.36 -0.51 4.44 4.24 1hraA12 PRO 2 HB2 -0.04 -0.02 0.03 -0.04 2.28 2.21 1hraA12 PRO 2 HB3 -0.04 0.02 0.02 -0.04 2.02 1.98 1hraA12 PRO 2 HG2 -0.03 0.02 0.05 -0.04 2.03 2.03 1hraA12 PRO 2 HG3 -0.02 0.04 0.05 -0.04 2.03 2.05 1hraA12 PRO 2 HD2 -0.02 0.06 0.12 -0.04 3.68 3.80 1hraA12 PRO 2 HD3 -0.02 0.17 0.08 -0.04 3.65 3.84 1hraA12 ARG 3 H -0.04 0.24 0.09 -0.55 8.46 8.20 1hraA12 ARG 3 HA -0.08 0.04 0.49 -0.75 4.34 4.05 1hraA12 ARG 3 HB2 -0.05 0.13 -0.01 -0.04 1.90 1.93 1hraA12 ARG 3 HB3 -0.05 -0.01 0.16 -0.04 1.80 1.85 1hraA12 ARG 3 HG2 -0.09 0.05 -0.21 -0.04 1.67 1.38 1hraA12 ARG 3 HG3 -0.09 -0.01 0.04 -0.04 1.67 1.57 1hraA12 ARG 3 HD2 -0.06 0.02 -0.01 -0.04 3.22 3.13 1hraA12 ARG 3 HD3 -0.08 -0.02 -0.03 -0.04 3.22 3.06 1hraA12 VAL 4 H -0.11 0.18 -0.01 -0.55 8.24 7.75 1hraA12 VAL 4 HA -0.03 0.14 0.78 -0.75 4.13 4.28 1hraA12 VAL 4 HB -0.23 -0.03 0.25 -0.04 2.12 2.06 1hraA12 VAL 4 HG13 0.03 0.00 0.03 -0.04 0.97 0.99 1hraA12 VAL 4 HG23 -0.08 0.01 -0.02 -0.04 0.95 0.81 1hraA12 TYR 5 H -0.24 0.13 0.16 -0.55 8.29 7.79 1hraA12 TYR 5 HA -0.13 0.25 0.84 -0.75 4.56 4.77 1hraA12 TYR 5 HB2 -0.09 -0.09 0.14 -0.04 3.06 2.97 1hraA12 TYR 5 HB3 -0.07 0.06 -0.03 -0.04 2.98 2.90 1hraA12 TYR 5 HD2 -0.06 -0.04 -0.14 -0.04 7.15 6.88 1hraA12 TYR 5 HE2 -0.03 0.07 0.01 -0.04 6.85 6.85 1hraA12 LYS 6 H -0.05 0.14 0.08 -0.55 8.42 8.04 1hraA12 LYS 6 HA -0.19 0.20 0.61 -0.75 4.32 4.18 1hraA12 LYS 6 HB2 -0.18 -0.20 -0.02 -0.04 1.87 1.42 1hraA12 LYS 6 HB3 -0.78 0.44 0.16 -0.04 1.79 1.56 1hraA12 LYS 6 HG2 -0.21 -0.07 0.16 -0.04 1.46 1.31 1hraA12 LYS 6 HG3 -0.36 -0.01 0.07 -0.04 1.46 1.12 1hraA12 LYS 6 HD2 -0.54 0.01 0.03 -0.04 1.69 1.15 1hraA12 LYS 6 HD3 -1.43 0.09 0.04 -0.04 1.68 0.34 1hraA12 LYS 6 HE2 -0.17 -0.05 0.03 -0.04 2.99 2.77 1hraA12 LYS 6 HE3 -0.24 0.05 -0.02 -0.04 2.99 2.74 1hraA12 PRO 7 HA 0.01 0.07 0.00 -0.51 4.44 4.02 1hraA12 PRO 7 HB2 -0.03 -0.05 -0.03 -0.04 2.28 2.13 1hraA12 PRO 7 HB3 -0.02 0.05 0.02 -0.04 2.02 2.03 1hraA12 PRO 7 HG2 0.00 0.04 -0.13 -0.04 2.03 1.90 1hraA12 PRO 7 HG3 -0.03 0.02 -0.03 -0.04 2.03 1.96 1hraA12 PRO 7 HD2 0.11 0.10 -1.03 -0.04 3.68 2.82 1hraA12 PRO 7 HD3 0.44 0.15 -0.59 -0.04 3.65 3.61 1hraA12 CYS 8 H -0.03 0.33 -1.35 -0.55 8.50 6.91 1hraA12 CYS 8 HA -0.07 -0.14 0.87 -0.75 4.58 4.49 1hraA12 CYS 8 HB2 -0.05 0.41 0.01 -0.04 2.97 3.30 1hraA12 CYS 8 HB3 -0.05 -0.41 0.12 -0.04 2.97 2.59 1hraA12 PHE 9 H 0.00 0.17 0.18 -0.55 8.34 8.14 1hraA12 PHE 9 HA -0.12 -0.16 0.10 -0.75 4.62 3.68 1hraA12 PHE 9 HB2 -0.16 0.10 0.17 -0.04 3.15 3.22 1hraA12 PHE 9 HB3 -0.11 0.12 0.20 -0.04 3.06 3.23 1hraA12 PHE 9 HD2 -0.07 -0.02 0.00 -0.04 7.28 7.15 1hraA12 PHE 9 HE2 -0.03 0.03 -0.00 -0.04 7.38 7.34 1hraA12 PHE 9 HZ -0.02 0.04 0.00 -0.04 7.32 7.30 1hraA12 VAL 10 H 0.01 -0.05 -0.03 -0.55 8.24 7.61 1hraA12 VAL 10 HA -0.02 0.22 0.48 -0.75 4.13 4.06 1hraA12 VAL 10 HB 0.02 -0.11 0.01 -0.04 2.12 2.01 1hraA12 VAL 10 HG13 -0.01 -0.02 -0.17 -0.04 0.97 0.74 1hraA12 VAL 10 HG23 0.15 0.03 -0.36 -0.04 0.95 0.73 1hraA12 CYS 11 H -0.06 -0.12 0.14 -0.55 8.50 7.91 1hraA12 CYS 11 HA -0.07 0.53 0.97 -0.75 4.58 5.26 1hraA12 CYS 11 HB2 -0.11 0.05 0.14 -0.04 2.97 3.01 1hraA12 CYS 11 HB3 -0.12 -0.07 -0.01 -0.04 2.97 2.73 1hraA12 GLN 12 H -0.08 0.05 -0.03 -0.55 8.47 7.87 1hraA12 GLN 12 HA -0.09 -0.06 0.18 -0.75 4.36 3.63 1hraA12 GLN 12 HB2 -0.07 0.50 0.11 -0.04 2.15 2.65 1hraA12 GLN 12 HB3 -0.09 -0.06 0.23 -0.04 2.02 2.05 1hraA12 GLN 12 HG2 -0.08 -0.05 0.17 -0.04 2.40 2.40 1hraA12 GLN 12 HG3 -0.11 0.03 0.14 -0.04 2.39 2.40 1hraA12 GLN 12 HE21 -0.25 0.29 0.24 -0.04 6.97 7.21 1hraA12 GLN 12 HE22 -0.15 0.16 0.06 -0.04 7.69 7.71 1hraA12 ASP 13 H -0.06 0.07 0.09 -0.55 8.40 7.95 1hraA12 ASP 13 HA -0.11 0.04 -0.11 -0.75 4.63 3.70 1hraA12 ASP 13 HB2 -0.18 -0.06 -0.25 -0.04 2.71 2.18 1hraA12 ASP 13 HB3 -0.26 -0.05 -0.13 -0.04 2.70 2.22 1hraA12 LYS 14 H -0.03 0.02 0.04 -0.55 8.42 7.90 1hraA12 LYS 14 HA 0.05 0.19 0.79 -0.75 4.32 4.60 1hraA12 LYS 14 HB2 -0.01 0.05 0.06 -0.04 1.87 1.93 1hraA12 LYS 14 HB3 0.00 -0.09 0.10 -0.04 1.79 1.76 1hraA12 LYS 14 HG2 0.03 0.07 0.19 -0.04 1.46 1.71 1hraA12 LYS 14 HG3 0.03 0.05 0.10 -0.04 1.46 1.60 1hraA12 LYS 14 HD2 0.02 0.05 0.06 -0.04 1.69 1.79 1hraA12 LYS 14 HD3 0.01 0.03 0.05 -0.04 1.68 1.73 1hraA12 LYS 14 HE2 0.03 0.04 0.07 -0.04 2.99 3.08 1hraA12 LYS 14 HE3 0.02 -0.12 0.07 -0.04 2.99 2.92 1hraA12 SER 15 H 0.05 0.15 0.13 -0.55 8.46 8.24 1hraA12 SER 15 HA -0.01 0.37 0.22 -0.75 4.49 4.32 1hraA12 SER 15 HB2 0.02 -0.03 0.11 -0.04 3.95 4.01 1hraA12 SER 15 HB3 0.02 -0.00 -0.15 -0.04 3.93 3.76 1hraA12 SER 16 H 0.13 0.78 0.21 -0.55 8.46 9.03 1hraA12 SER 16 HA 0.08 -0.02 0.26 -0.75 4.49 4.06 1hraA12 SER 16 HB2 0.08 0.06 -0.17 -0.04 3.95 3.87 1hraA12 SER 16 HB3 0.04 0.09 -0.08 -0.04 3.93 3.94 1hraA12 GLY 17 H 0.04 0.19 -0.04 -0.55 8.43 8.08 1hraA12 GLY 17 HA2 -0.23 0.08 0.16 -0.51 4.01 3.51 1hraA12 GLY 17 HA3 -0.77 -0.07 0.69 -0.51 4.01 3.35 1hraA12 TYR 18 H -0.14 0.19 0.11 -0.55 8.29 7.90 1hraA12 TYR 18 HA -0.42 -0.05 0.39 -0.75 4.56 3.71 1hraA12 TYR 18 HB2 -0.12 0.01 -0.03 -0.04 3.06 2.88 1hraA12 TYR 18 HB3 -0.12 0.15 -0.10 -0.04 2.98 2.86 1hraA12 TYR 18 HD2 -0.14 0.21 -0.41 -0.04 7.15 6.77 1hraA12 TYR 18 HE2 -0.08 0.24 -0.20 -0.04 6.85 6.76 1hraA12 HIS 19 H -2.69 0.10 0.06 -0.55 8.41 5.34 1hraA12 HIS 19 HA -0.48 0.12 0.45 -0.75 4.63 3.96 1hraA12 HIS 19 HB2 -1.25 -0.13 0.17 -0.04 3.26 2.01 1hraA12 HIS 19 HB3 -0.93 0.08 0.07 -0.04 3.20 2.37 1hraA12 HIS 19 HD2 -0.24 0.04 0.01 -0.04 6.97 6.73 1hraA12 HIS 19 HE1 -0.02 0.16 0.18 -0.04 7.75 8.02 1hraA12 TYR 20 H -0.60 0.07 -0.07 -0.55 8.29 7.13 1hraA12 TYR 20 HA 0.00 0.29 1.04 -0.75 4.56 5.13 1hraA12 TYR 20 HB2 0.08 -0.06 0.14 -0.04 3.06 3.18 1hraA12 TYR 20 HB3 0.04 0.17 -0.07 -0.04 2.98 3.08 1hraA12 TYR 20 HD2 0.07 0.02 0.04 -0.04 7.15 7.24 1hraA12 TYR 20 HE2 0.03 0.04 -0.05 -0.04 6.85 6.84 1hraA12 GLY 21 H 0.11 0.25 0.01 -0.55 8.43 8.26 1hraA12 GLY 21 HA2 0.07 0.02 0.30 -0.51 4.01 3.90 1hraA12 GLY 21 HA3 0.11 0.21 -0.05 -0.51 4.01 3.77 1hraA12 VAL 22 H 0.20 0.25 0.11 -0.55 8.24 8.25 1hraA12 VAL 22 HA -0.23 0.12 0.44 -0.75 4.13 3.70 1hraA12 VAL 22 HB -0.14 0.39 -0.06 -0.04 2.12 2.27 1hraA12 VAL 22 HG13 -0.12 0.02 -0.15 -0.04 0.97 0.68 1hraA12 VAL 22 HG23 -0.34 0.02 0.01 -0.04 0.95 0.61 1hraA12 SER 23 H -0.28 0.23 0.01 -0.55 8.46 7.88 1hraA12 SER 23 HA -0.62 0.09 0.10 -0.75 4.49 3.31 1hraA12 SER 23 HB2 0.08 0.09 0.10 -0.04 3.95 4.19 1hraA12 SER 23 HB3 0.17 -0.15 0.05 -0.04 3.93 3.97 1hraA12 ALA 24 H -3.02 0.07 -0.17 -0.55 8.40 4.73 1hraA12 ALA 24 HA -0.30 0.19 0.51 -0.75 4.34 3.99 1hraA12 ALA 24 HB3 -0.13 -0.02 -0.10 -0.04 1.41 1.12 1hraA12 CYS 25 H -0.09 0.43 0.32 -0.55 8.50 8.61 1hraA12 CYS 25 HA 0.01 0.11 -0.24 -0.75 4.58 3.70 1hraA12 CYS 25 HB2 -0.03 0.12 0.23 -0.04 2.97 3.25 1hraA12 CYS 25 HB3 -0.00 -0.18 0.30 -0.04 2.97 3.05 1hraA12 GLU 26 H 0.08 0.57 -0.01 -0.55 8.60 8.69 1hraA12 GLU 26 HA 0.15 0.08 0.60 -0.75 4.29 4.36 1hraA12 GLU 26 HB2 0.08 0.07 0.31 -0.04 2.09 2.52 1hraA12 GLU 26 HB3 0.08 0.00 0.15 -0.04 1.99 2.18 1hraA12 GLU 26 HG2 0.21 -0.02 0.19 -0.04 2.34 2.68 1hraA12 GLU 26 HG3 0.17 0.08 0.47 -0.04 2.34 3.01 1hraA12 GLY 27 H 0.06 0.11 -0.09 -0.55 8.43 7.96 1hraA12 GLY 27 HA2 0.09 0.10 0.35 -0.51 4.01 4.03 1hraA12 GLY 27 HA3 0.06 0.07 0.26 -0.51 4.01 3.89 1hraA12 CYS 28 H 0.06 -0.03 -0.19 -0.55 8.50 7.79 1hraA12 CYS 28 HA 0.19 0.02 0.27 -0.75 4.58 4.31 1hraA12 CYS 28 HB2 -0.00 0.05 0.28 -0.04 2.97 3.26 1hraA12 CYS 28 HB3 0.04 0.02 0.07 -0.04 2.97 3.06 1hraA12 LYS 29 H 0.16 0.77 -0.05 -0.55 8.42 8.75 1hraA12 LYS 29 HA 0.42 -0.04 0.42 -0.75 4.32 4.36 1hraA12 LYS 29 HB2 0.22 0.01 0.06 -0.04 1.87 2.11 1hraA12 LYS 29 HB3 0.13 0.14 0.16 -0.04 1.79 2.18 1hraA12 LYS 29 HG2 0.18 -0.06 0.03 -0.04 1.46 1.56 1hraA12 LYS 29 HG3 -0.25 -0.03 0.03 -0.04 1.46 1.17 1hraA12 LYS 29 HD2 -0.16 0.02 -0.02 -0.04 1.69 1.48 1hraA12 LYS 29 HD3 0.07 0.07 -0.42 -0.04 1.68 1.35 1hraA12 LYS 29 HE2 -0.23 -0.02 -0.01 -0.04 2.99 2.69 1hraA12 LYS 29 HE3 -0.07 0.02 -0.04 -0.04 2.99 2.86 1hraA12 GLY 30 H 0.16 0.57 -0.22 -0.55 8.43 8.39 1hraA12 GLY 30 HA2 0.10 -0.01 0.39 -0.51 4.01 3.98 1hraA12 GLY 30 HA3 0.12 0.08 0.34 -0.51 4.01 4.04 1hraA12 PHE 31 H 0.32 0.74 0.05 -0.55 8.34 8.91 1hraA12 PHE 31 HA 0.08 -0.05 0.23 -0.75 4.62 4.13 1hraA12 PHE 31 HB2 0.09 -0.05 0.04 -0.04 3.15 3.18 1hraA12 PHE 31 HB3 0.14 0.12 0.20 -0.04 3.06 3.47 1hraA12 PHE 31 HD2 0.22 0.08 -0.06 -0.04 7.28 7.48 1hraA12 PHE 31 HE2 0.21 0.01 -0.19 -0.04 7.38 7.38 1hraA12 PHE 31 HZ 0.14 0.01 -0.04 -0.04 7.32 7.40 1hraA12 PHE 32 H 0.35 0.39 -0.58 -0.55 8.34 7.94 1hraA12 PHE 32 HA -0.22 -0.03 0.20 -0.75 4.62 3.82 1hraA12 PHE 32 HB2 0.18 0.32 0.20 -0.04 3.15 3.80 1hraA12 PHE 32 HB3 0.03 -0.04 0.23 -0.04 3.06 3.24 1hraA12 PHE 32 HD2 0.05 -0.17 0.01 -0.04 7.28 7.12 1hraA12 PHE 32 HE2 -0.41 0.20 0.06 -0.04 7.38 7.20 1hraA12 PHE 32 HZ -2.60 0.00 0.04 -0.04 7.32 4.73 1hraA12 ARG 33 H 0.09 0.48 0.11 -0.55 8.46 8.60 1hraA12 ARG 33 HA -0.12 -0.10 0.34 -0.75 4.34 3.71 1hraA12 ARG 33 HB2 -0.02 -0.03 0.04 -0.04 1.90 1.85 1hraA12 ARG 33 HB3 0.01 -0.04 0.13 -0.04 1.80 1.85 1hraA12 ARG 33 HG2 0.09 0.17 0.17 -0.04 1.67 2.06 1hraA12 ARG 33 HG3 0.02 0.10 0.10 -0.04 1.67 1.86 1hraA12 ARG 33 HD2 0.03 -0.02 -0.00 -0.04 3.22 3.19 1hraA12 ARG 33 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.15 1hraA12 ARG 34 H -0.06 0.57 -0.27 -0.55 8.46 8.15 1hraA12 ARG 34 HA -0.06 -0.03 0.10 -0.75 4.34 3.60 1hraA12 ARG 34 HB2 -0.00 0.06 -0.09 -0.04 1.90 1.84 1hraA12 ARG 34 HB3 -0.09 0.04 0.00 -0.04 1.80 1.72 1hraA12 ARG 34 HG2 -0.03 -0.01 0.00 -0.04 1.67 1.60 1hraA12 ARG 34 HG3 0.02 -0.05 -0.07 -0.04 1.67 1.53 1hraA12 ARG 34 HD2 0.03 -0.04 -0.08 -0.04 3.22 3.09 1hraA12 ARG 34 HD3 0.02 -0.03 -0.10 -0.04 3.22 3.06 1hraA12 SER 35 H -0.33 0.63 -0.16 -0.55 8.46 8.05 1hraA12 SER 35 HA -0.19 0.12 0.53 -0.75 4.49 4.20 1hraA12 SER 35 HB2 -0.43 0.14 0.17 -0.04 3.95 3.78 1hraA12 SER 35 HB3 -0.21 -0.08 0.04 -0.04 3.93 3.63 1hraA12 ILE 36 H -0.30 0.67 0.13 -0.55 8.25 8.20 1hraA12 ILE 36 HA -0.18 -0.07 -0.10 -0.75 4.18 3.07 1hraA12 ILE 36 HB -0.22 -0.07 0.07 -0.04 1.89 1.63 1hraA12 ILE 36 HG12 -0.00 -0.05 0.06 -0.04 1.49 1.46 1hraA12 ILE 36 HG13 -0.29 -0.08 0.17 -0.04 1.21 0.98 1hraA12 ILE 36 HG23 -0.04 0.10 -0.09 -0.04 0.93 0.86 1hraA12 ILE 36 HD13 -0.69 0.00 0.01 -0.04 0.88 0.17 1hraA12 GLN 37 H -0.13 0.40 0.10 -0.55 8.47 8.29 1hraA12 GLN 37 HA -0.07 -0.02 -0.43 -0.75 4.36 3.08 1hraA12 GLN 37 HB2 -0.07 -0.16 0.10 -0.04 2.15 1.98 1hraA12 GLN 37 HB3 -0.06 0.13 -0.10 -0.04 2.02 1.95 1hraA12 GLN 37 HG2 -0.03 0.04 -0.12 -0.04 2.40 2.25 1hraA12 GLN 37 HG3 -0.04 -0.11 -0.08 -0.04 2.39 2.13 1hraA12 GLN 37 HE21 0.00 -0.00 -0.01 -0.04 6.97 6.92 1hraA12 GLN 37 HE22 -0.01 -0.04 -0.00 -0.04 7.69 7.60 1hraA12 LYS 38 H -0.10 0.31 -0.19 -0.55 8.42 7.89 1hraA12 LYS 38 HA -0.06 0.06 0.74 -0.75 4.32 4.31 1hraA12 LYS 38 HB2 -0.05 -0.05 0.04 -0.04 1.87 1.77 1hraA12 LYS 38 HB3 -0.04 -0.04 -0.04 -0.04 1.79 1.63 1hraA12 LYS 38 HG2 -0.08 0.14 -0.04 -0.04 1.46 1.44 1hraA12 LYS 38 HG3 -0.07 0.13 0.15 -0.04 1.46 1.64 1hraA12 LYS 38 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.59 1hraA12 LYS 38 HD3 -0.03 -0.05 -0.03 -0.04 1.68 1.52 1hraA12 LYS 38 HE2 -0.04 0.00 -0.36 -0.04 2.99 2.55 1hraA12 LYS 38 HE3 -0.02 -0.06 -0.12 -0.04 2.99 2.75 1hraA12 ASN 39 H -0.11 0.48 0.18 -0.55 8.53 8.53 1hraA12 ASN 39 HA -0.11 0.11 0.84 -0.75 4.76 4.85 1hraA12 ASN 39 HB2 -0.06 -0.07 0.17 -0.04 2.88 2.87 1hraA12 ASN 39 HB3 -0.06 -0.01 -0.10 -0.04 2.79 2.58 1hraA12 ASN 39 HD21 -0.04 -0.04 0.07 -0.04 7.03 6.98 1hraA12 ASN 39 HD22 -0.04 -0.07 0.01 -0.04 7.74 7.60 1hraA12 MET 40 H -0.24 0.33 -0.13 -0.55 8.47 7.88 1hraA12 MET 40 HA -0.53 0.12 0.79 -0.75 4.52 4.15 1hraA12 MET 40 HB2 -1.71 -0.11 0.03 -0.04 2.15 0.31 1hraA12 MET 40 HB3 -0.47 -0.15 -0.24 -0.04 2.03 1.13 1hraA12 MET 40 HG2 -0.24 -0.01 -0.18 -0.04 2.63 2.16 1hraA12 MET 40 HG3 -0.28 0.11 -0.03 -0.04 2.56 2.33 1hraA12 MET 40 HE3 0.08 -0.02 0.04 -0.04 2.10 2.16 1hraA12 ILE 41 H -0.21 0.40 -0.31 -0.55 8.25 7.59 1hraA12 ILE 41 HA -0.09 0.07 0.71 -0.75 4.18 4.11 1hraA12 ILE 41 HB -0.07 0.04 0.05 -0.04 1.89 1.86 1hraA12 ILE 41 HG12 -0.07 0.02 -0.10 -0.04 1.49 1.30 1hraA12 ILE 41 HG13 -0.14 -0.06 -0.52 -0.04 1.21 0.45 1hraA12 ILE 41 HG23 -0.02 0.00 -0.01 -0.04 0.93 0.85 1hraA12 ILE 41 HD13 -0.06 0.02 -0.04 -0.04 0.88 0.75 1hraA12 TYR 42 H 0.27 0.11 0.05 -0.55 8.29 8.17 1hraA12 TYR 42 HA 0.01 0.19 0.72 -0.75 4.56 4.73 1hraA12 TYR 42 HB2 0.07 0.11 -0.14 -0.04 3.06 3.05 1hraA12 TYR 42 HB3 0.03 0.09 -0.28 -0.04 2.98 2.78 1hraA12 TYR 42 HD2 0.02 -0.06 0.08 -0.04 7.15 7.14 1hraA12 TYR 42 HE2 0.11 0.03 0.02 -0.04 6.85 6.97 1hraA12 THR 43 H -0.06 0.13 0.10 -0.55 8.28 7.90 1hraA12 THR 43 HA -0.95 -0.09 0.34 -0.75 4.39 2.94 1hraA12 THR 43 HB -0.22 0.06 0.13 -0.04 4.32 4.24 1hraA12 THR 43 HG23 -0.57 0.01 0.01 -0.04 1.22 0.62 1hraA12 CYS 44 H 0.18 0.04 0.09 -0.55 8.50 8.26 1hraA12 CYS 44 HA -0.27 -0.08 0.23 -0.75 4.58 3.70 1hraA12 CYS 44 HB2 0.11 0.06 -0.12 -0.04 2.97 2.98 1hraA12 CYS 44 HB3 -0.06 0.06 -0.15 -0.04 2.97 2.77 1hraA12 HIS 45 H 0.15 0.23 -0.10 -0.55 8.41 8.15 1hraA12 HIS 45 HA 0.01 -0.15 0.26 -0.75 4.63 4.00 1hraA12 HIS 45 HB2 -0.00 0.30 -0.00 -0.04 3.26 3.52 1hraA12 HIS 45 HB3 0.02 0.08 0.18 -0.04 3.20 3.43 1hraA12 HIS 45 HD2 0.01 -0.01 -0.02 -0.04 6.97 6.90 1hraA12 HIS 45 HE1 -0.01 -0.02 0.06 -0.04 7.75 7.74 1hraA12 ARG 46 H -0.08 0.03 -0.09 -0.55 8.46 7.77 1hraA12 ARG 46 HA -0.08 0.25 -0.31 -0.75 4.34 3.45 1hraA12 ARG 46 HB2 -0.04 -0.16 0.12 -0.04 1.90 1.78 1hraA12 ARG 46 HB3 -0.04 0.06 -0.05 -0.04 1.80 1.73 1hraA12 ARG 46 HG2 0.02 0.14 0.14 -0.04 1.67 1.92 1hraA12 ARG 46 HG3 0.02 -0.05 -0.13 -0.04 1.67 1.48 1hraA12 ARG 46 HD2 -0.00 -0.10 -0.08 -0.04 3.22 3.00 1hraA12 ARG 46 HD3 0.00 0.05 0.00 -0.04 3.22 3.24 1hraA12 ASP 47 H -0.09 0.24 0.15 -0.55 8.40 8.16 1hraA12 ASP 47 HA -0.20 0.19 0.30 -0.75 4.63 4.17 1hraA12 ASP 47 HB2 -0.04 -0.03 0.07 -0.04 2.71 2.67 1hraA12 ASP 47 HB3 -0.08 0.20 0.11 -0.04 2.70 2.89 1hraA12 LYS 48 H -0.01 0.28 0.11 -0.55 8.42 8.24 1hraA12 LYS 48 HA 0.07 0.04 0.14 -0.75 4.32 3.82 1hraA12 LYS 48 HB2 0.13 0.10 0.16 -0.04 1.87 2.21 1hraA12 LYS 48 HB3 0.14 -0.05 -0.01 -0.04 1.79 1.83 1hraA12 LYS 48 HG2 0.03 -0.08 0.11 -0.04 1.46 1.47 1hraA12 LYS 48 HG3 0.05 0.08 0.01 -0.04 1.46 1.55 1hraA12 LYS 48 HD2 0.05 0.06 -0.00 -0.04 1.69 1.75 1hraA12 LYS 48 HD3 0.12 0.03 -0.00 -0.04 1.68 1.79 1hraA12 LYS 48 HE2 0.01 -0.12 -0.11 -0.04 2.99 2.73 1hraA12 LYS 48 HE3 0.02 0.02 -0.03 -0.04 2.99 2.96 1hraA12 ASN 49 H -0.00 0.02 -0.49 -0.55 8.53 7.50 1hraA12 ASN 49 HA 0.01 0.23 0.68 -0.75 4.76 4.93 1hraA12 ASN 49 HB2 0.00 0.07 0.13 -0.04 2.88 3.04 1hraA12 ASN 49 HB3 0.01 0.03 -0.06 -0.04 2.79 2.72 1hraA12 ASN 49 HD21 -0.01 -0.01 -0.11 -0.04 7.03 6.87 1hraA12 ASN 49 HD22 -0.00 0.05 -0.01 -0.04 7.74 7.74 1hraA12 CYS 50 H 0.01 0.16 -0.08 -0.55 8.50 8.04 1hraA12 CYS 50 HA -0.01 -0.02 0.52 -0.75 4.58 4.33 1hraA12 CYS 50 HB2 -0.00 0.23 0.21 -0.04 2.97 3.36 1hraA12 CYS 50 HB3 0.02 -0.09 0.13 -0.04 2.97 2.99 1hraA12 VAL 51 H -0.01 0.06 0.32 -0.55 8.24 8.06 1hraA12 VAL 51 HA -0.01 0.13 0.21 -0.75 4.13 3.71 1hraA12 VAL 51 HB -0.01 -0.17 0.08 -0.04 2.12 1.97 1hraA12 VAL 51 HG13 -0.02 -0.06 -0.04 -0.04 0.97 0.80 1hraA12 VAL 51 HG23 -0.01 0.03 0.06 -0.04 0.95 0.99 1hraA12 ILE 52 H -0.03 0.22 0.16 -0.55 8.25 8.06 1hraA12 ILE 52 HA -0.04 0.10 0.91 -0.75 4.18 4.40 1hraA12 ILE 52 HB -0.06 0.03 0.32 -0.04 1.89 2.13 1hraA12 ILE 52 HG12 -0.07 0.02 -0.07 -0.04 1.49 1.33 1hraA12 ILE 52 HG13 -0.10 -0.02 -0.04 -0.04 1.21 1.01 1hraA12 ILE 52 HG23 -0.05 0.00 -0.04 -0.04 0.93 0.80 1hraA12 ILE 52 HD13 -0.04 -0.09 -0.52 -0.04 0.88 0.19 1hraA12 ASN 53 H -0.03 0.12 -0.07 -0.55 8.53 8.00 1hraA12 ASN 53 HA -0.05 0.23 1.07 -0.75 4.76 5.25 1hraA12 ASN 53 HB2 -0.05 0.13 0.08 -0.04 2.88 3.00 1hraA12 ASN 53 HB3 -0.05 0.06 -0.04 -0.04 2.79 2.72 1hraA12 ASN 53 HD21 -0.02 -0.03 0.01 -0.04 7.03 6.96 1hraA12 ASN 53 HD22 -0.03 0.26 -0.16 -0.04 7.74 7.77 1hraA12 LYS 54 H -0.05 0.60 -0.03 -0.55 8.42 8.38 1hraA12 LYS 54 HA -0.05 -0.08 -0.24 -0.75 4.32 3.20 1hraA12 LYS 54 HB2 -0.06 -0.02 0.08 -0.04 1.87 1.82 1hraA12 LYS 54 HB3 -0.07 0.08 0.05 -0.04 1.79 1.81 1hraA12 LYS 54 HG2 -0.08 0.05 0.18 -0.04 1.46 1.58 1hraA12 LYS 54 HG3 -0.07 0.06 0.05 -0.04 1.46 1.46 1hraA12 LYS 54 HD2 -0.10 -0.05 0.03 -0.04 1.69 1.52 1hraA12 LYS 54 HD3 -0.12 0.11 0.07 -0.04 1.68 1.70 1hraA12 LYS 54 HE2 -0.10 -0.00 -0.10 -0.04 2.99 2.74 1hraA12 LYS 54 HE3 -0.18 -0.05 0.08 -0.04 2.99 2.80 1hraA12 VAL 55 H -0.03 0.21 -0.26 -0.55 8.24 7.61 1hraA12 VAL 55 HA -0.03 0.10 0.53 -0.75 4.13 3.99 1hraA12 VAL 55 HB -0.02 0.11 0.22 -0.04 2.12 2.38 1hraA12 VAL 55 HG13 -0.02 -0.01 0.04 -0.04 0.97 0.95 1hraA12 VAL 55 HG23 -0.03 -0.01 0.00 -0.04 0.95 0.87 1hraA12 THR 56 H -0.03 0.04 -0.26 -0.55 8.28 7.48 1hraA12 THR 56 HA -0.02 0.11 -0.28 -0.75 4.39 3.45 1hraA12 THR 56 HB -0.02 0.06 0.11 -0.04 4.32 4.43 1hraA12 THR 56 HG23 -0.02 -0.10 -0.08 -0.04 1.22 0.98 1hraA12 ARG 57 H -0.02 0.40 0.18 -0.55 8.46 8.47 1hraA12 ARG 57 HA -0.01 -0.14 0.06 -0.75 4.34 3.49 1hraA12 ARG 57 HB2 -0.02 -0.06 -0.14 -0.04 1.90 1.64 1hraA12 ARG 57 HB3 -0.03 0.02 -0.08 -0.04 1.80 1.67 1hraA12 ARG 57 HG2 -0.02 0.23 -0.07 -0.04 1.67 1.78 1hraA12 ARG 57 HG3 -0.02 -0.02 -0.06 -0.04 1.67 1.53 1hraA12 ARG 57 HD2 -0.03 0.02 -0.14 -0.04 3.22 3.03 1hraA12 ARG 57 HD3 -0.04 -0.03 -0.21 -0.04 3.22 2.91 1hraA12 ASN 58 H -0.00 0.13 0.10 -0.55 8.53 8.21 1hraA12 ASN 58 HA -0.00 0.08 0.27 -0.75 4.76 4.36 1hraA12 ASN 58 HB2 -0.01 0.08 0.34 -0.04 2.88 3.25 1hraA12 ASN 58 HB3 -0.01 -0.26 0.34 -0.04 2.79 2.82 1hraA12 ASN 58 HD21 -0.01 0.09 -0.01 -0.04 7.03 7.06 1hraA12 ASN 58 HD22 -0.01 -0.06 0.05 -0.04 7.74 7.67 1hraA12 ARG 59 H 0.01 0.29 -0.13 -0.55 8.46 8.07 1hraA12 ARG 59 HA -0.00 0.16 0.77 -0.75 4.34 4.52 1hraA12 ARG 59 HB2 -0.02 0.01 -0.15 -0.04 1.90 1.70 1hraA12 ARG 59 HB3 0.01 0.05 -0.04 -0.04 1.80 1.78 1hraA12 ARG 59 HG2 -0.02 0.01 -0.10 -0.04 1.67 1.52 1hraA12 ARG 59 HG3 0.03 0.01 -0.32 -0.04 1.67 1.35 1hraA12 ARG 59 HD2 -0.08 -0.02 0.05 -0.04 3.22 3.13 1hraA12 ARG 59 HD3 -0.11 -0.00 -0.05 -0.04 3.22 3.02 1hraA12 CYS 60 H 0.05 0.36 0.14 -0.55 8.50 8.51 1hraA12 CYS 60 HA 0.13 0.19 0.55 -0.75 4.58 4.69 1hraA12 CYS 60 HB2 0.06 0.10 -0.50 -0.04 2.97 2.59 1hraA12 CYS 60 HB3 0.08 -0.05 -0.35 -0.04 2.97 2.61 1hraA12 GLN 61 H 0.22 0.16 0.02 -0.55 8.47 8.32 1hraA12 GLN 61 HA 0.61 0.16 0.33 -0.75 4.36 4.71 1hraA12 GLN 61 HB2 0.44 -0.05 0.26 -0.04 2.15 2.76 1hraA12 GLN 61 HB3 0.39 0.06 0.08 -0.04 2.02 2.50 1hraA12 GLN 61 HG2 0.16 0.06 -0.02 -0.04 2.40 2.56 1hraA12 GLN 61 HG3 0.21 -0.08 0.09 -0.04 2.39 2.56 1hraA12 GLN 61 HE21 0.13 0.15 -0.03 -0.04 6.97 7.18 1hraA12 GLN 61 HE22 0.18 -0.08 0.05 -0.04 7.69 7.79 1hraA12 TYR 62 H 0.12 0.53 0.14 -0.55 8.29 8.53 1hraA12 TYR 62 HA -0.28 0.06 0.09 -0.75 4.56 3.67 1hraA12 TYR 62 HB2 -1.60 0.00 0.19 -0.04 3.06 1.60 1hraA12 TYR 62 HB3 -0.33 -0.04 0.26 -0.04 2.98 2.83 1hraA12 TYR 62 HD2 -0.60 -0.01 0.01 -0.04 7.15 6.51 1hraA12 TYR 62 HE2 -0.07 0.05 0.00 -0.04 6.85 6.80 1hraA12 CYS 63 H 0.17 0.02 -0.18 -0.55 8.50 7.96 1hraA12 CYS 63 HA 0.03 0.08 0.22 -0.75 4.58 4.15 1hraA12 CYS 63 HB2 0.04 0.26 0.09 -0.04 2.97 3.33 1hraA12 CYS 63 HB3 0.07 -0.03 0.05 -0.04 2.97 3.01 1hraA12 ARG 64 H 0.14 0.37 -0.04 -0.55 8.46 8.37 1hraA12 ARG 64 HA 0.06 -0.01 0.62 -0.75 4.34 4.26 1hraA12 ARG 64 HB2 -0.14 0.11 0.07 -0.04 1.90 1.90 1hraA12 ARG 64 HB3 -0.07 -0.07 0.08 -0.04 1.80 1.70 1hraA12 ARG 64 HG2 0.00 -0.02 -0.06 -0.04 1.67 1.55 1hraA12 ARG 64 HG3 -0.06 -0.02 -0.06 -0.04 1.67 1.49 1hraA12 ARG 64 HD2 0.01 -0.03 -0.19 -0.04 3.22 2.98 1hraA12 ARG 64 HD3 -0.00 0.45 0.10 -0.04 3.22 3.72 1hraA12 LEU 65 H 0.41 0.63 -0.07 -0.55 8.37 8.79 1hraA12 LEU 65 HA 0.72 0.05 0.58 -0.75 4.35 4.95 1hraA12 LEU 65 HB2 0.23 0.03 0.04 -0.04 1.64 1.90 1hraA12 LEU 65 HB3 0.45 0.03 0.11 -0.04 1.64 2.18 1hraA12 LEU 65 HG 0.32 0.01 0.02 -0.04 1.64 1.95 1hraA12 LEU 65 HD13 -0.55 0.03 0.08 -0.04 0.93 0.44 1hraA12 LEU 65 HD23 0.16 -0.04 -0.14 -0.04 0.89 0.83 1hraA12 GLN 66 H 0.10 0.65 -0.11 -0.55 8.47 8.57 1hraA12 GLN 66 HA 0.26 0.00 -0.14 -0.75 4.36 3.73 1hraA12 GLN 66 HB2 -0.29 0.14 -0.01 -0.04 2.15 1.94 1hraA12 GLN 66 HB3 -0.26 -0.01 -0.03 -0.04 2.02 1.68 1hraA12 GLN 66 HG2 -0.56 0.07 0.11 -0.04 2.40 1.97 1hraA12 GLN 66 HG3 -1.34 -0.05 -0.02 -0.04 2.39 0.94 1hraA12 GLN 66 HE21 -0.64 0.06 -0.06 -0.04 6.97 6.29 1hraA12 GLN 66 HE22 -0.27 0.02 -0.06 -0.04 7.69 7.34 1hraA12 LYS 67 H 0.06 0.61 0.34 -0.55 8.42 8.87 1hraA12 LYS 67 HA 0.05 0.07 0.63 -0.75 4.32 4.32 1hraA12 LYS 67 HB2 0.03 0.15 0.16 -0.04 1.87 2.17 1hraA12 LYS 67 HB3 0.04 -0.07 0.11 -0.04 1.79 1.83 1hraA12 LYS 67 HG2 0.02 -0.03 -0.00 -0.04 1.46 1.41 1hraA12 LYS 67 HG3 0.05 -0.01 -0.01 -0.04 1.46 1.45 1hraA12 LYS 67 HD2 0.03 0.00 0.07 -0.04 1.69 1.75 1hraA12 LYS 67 HD3 0.02 0.01 0.03 -0.04 1.68 1.70 1hraA12 LYS 67 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 1hraA12 LYS 67 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.96 1hraA12 CYS 68 H 0.12 0.34 -0.18 -0.55 8.50 8.24 1hraA12 CYS 68 HA 0.03 -0.03 0.52 -0.75 4.58 4.35 1hraA12 CYS 68 HB2 0.07 0.44 0.25 -0.04 2.97 3.69 1hraA12 CYS 68 HB3 -0.14 0.04 0.14 -0.04 2.97 2.97 1hraA12 PHE 69 H 0.34 0.67 -0.01 -0.55 8.34 8.79 1hraA12 PHE 69 HA 0.12 -0.09 0.34 -0.75 4.62 4.23 1hraA12 PHE 69 HB2 0.09 -0.06 -0.22 -0.04 3.15 2.91 1hraA12 PHE 69 HB3 0.06 -0.02 -0.16 -0.04 3.06 2.90 1hraA12 PHE 69 HD2 0.13 -0.18 -0.12 -0.04 7.28 7.07 1hraA12 PHE 69 HE2 0.00 -0.06 0.06 -0.04 7.38 7.34 1hraA12 PHE 69 HZ -0.12 0.25 0.32 -0.04 7.32 7.73 1hraA12 GLU 70 H 0.14 0.40 -0.39 -0.55 8.60 8.21 1hraA12 GLU 70 HA 0.05 0.01 0.60 -0.75 4.29 4.19 1hraA12 GLU 70 HB2 0.06 0.38 0.13 -0.04 2.09 2.63 1hraA12 GLU 70 HB3 0.04 -0.08 0.06 -0.04 1.99 1.97 1hraA12 GLU 70 HG2 0.03 -0.07 0.08 -0.04 2.34 2.34 1hraA12 GLU 70 HG3 0.06 0.33 0.16 -0.04 2.34 2.85 1hraA12 VAL 71 H 0.02 0.47 -0.63 -0.55 8.24 7.55 1hraA12 VAL 71 HA -0.12 0.12 0.63 -0.75 4.13 4.00 1hraA12 VAL 71 HB -0.30 0.09 0.17 -0.04 2.12 2.04 1hraA12 VAL 71 HG13 -0.74 -0.03 0.05 -0.04 0.97 0.22 1hraA12 VAL 71 HG23 -0.32 -0.00 -0.13 -0.04 0.95 0.46 1hraA12 GLY 72 H 0.07 0.32 -0.49 -0.55 8.43 7.78 1hraA12 GLY 72 HA2 0.36 0.02 0.44 -0.51 4.01 4.32 1hraA12 GLY 72 HA3 0.14 -0.03 0.22 -0.51 4.01 3.83 1hraA12 MET 73 H 0.08 0.10 0.23 -0.55 8.47 8.33 1hraA12 MET 73 HA 0.13 0.22 0.57 -0.75 4.52 4.68 1hraA12 MET 73 HB2 -0.59 -0.10 -0.18 -0.04 2.15 1.24 1hraA12 MET 73 HB3 -0.19 -0.07 0.06 -0.04 2.03 1.80 1hraA12 MET 73 HG2 -0.23 0.24 -0.02 -0.04 2.63 2.58 1hraA12 MET 73 HG3 -1.05 -0.03 -0.14 -0.04 2.56 1.30 1hraA12 MET 73 HE3 -0.80 -0.00 0.00 -0.04 2.10 1.26 1hraA12 SER 74 H 0.21 0.16 0.07 -0.55 8.46 8.35 1hraA12 SER 74 HA -0.02 0.28 0.79 -0.75 4.49 4.79 1hraA12 SER 74 HB2 0.06 0.08 -0.20 -0.04 3.95 3.85 1hraA12 SER 74 HB3 0.07 -0.03 0.10 -0.04 3.93 4.03 1hraA12 LYS 75 H -0.19 0.14 -0.19 -0.55 8.42 7.61 1hraA12 LYS 75 HA -0.19 0.06 -0.10 -0.75 4.32 3.34 1hraA12 LYS 75 HB2 -0.24 -0.02 0.05 -0.04 1.87 1.62 1hraA12 LYS 75 HB3 -0.18 0.01 -0.13 -0.04 1.79 1.45 1hraA12 LYS 75 HG2 0.03 -0.04 0.09 -0.04 1.46 1.50 1hraA12 LYS 75 HG3 0.06 -0.06 0.08 -0.04 1.46 1.50 1hraA12 LYS 75 HD2 -0.26 0.25 0.38 -0.04 1.69 2.02 1hraA12 LYS 75 HD3 0.12 -0.01 0.07 -0.04 1.68 1.82 1hraA12 LYS 75 HE2 -0.02 -0.06 0.05 -0.04 2.99 2.92 1hraA12 LYS 75 HE3 -0.06 -0.04 0.03 -0.04 2.99 2.88 1hraA12 GLU 76 H -0.01 0.06 -0.35 -0.55 8.60 7.75 1hraA12 GLU 76 HA 0.44 0.26 0.10 -0.75 4.29 4.33 1hraA12 GLU 76 HB2 0.04 -0.07 -0.12 -0.04 2.09 1.90 1hraA12 GLU 76 HB3 0.04 0.00 -0.03 -0.04 1.99 1.96 1hraA12 GLU 76 HG2 0.07 -0.04 -0.03 -0.04 2.34 2.30 1hraA12 GLU 76 HG3 0.16 0.10 -0.14 -0.04 2.34 2.42 1hraA12 SER 77 H 0.04 0.20 -0.08 -0.55 8.46 8.07 1hraA12 SER 77 HA 0.01 0.18 0.69 -0.75 4.49 4.62 1hraA12 SER 77 HB2 -0.01 0.02 0.10 -0.04 3.95 4.02 1hraA12 SER 77 HB3 -0.01 0.04 0.06 -0.04 3.93 3.98 1hraA12 VAL 78 H -0.01 0.35 -0.33 -0.55 8.24 7.70 1hraA12 VAL 78 HA -0.02 -0.03 0.80 -0.75 4.13 4.13 1hraA12 VAL 78 HB -0.04 -0.07 -0.32 -0.04 2.12 1.66 1hraA12 VAL 78 HG13 -0.09 0.01 -0.13 -0.04 0.97 0.72 1hraA12 VAL 78 HG23 -0.05 0.05 -0.08 -0.04 0.95 0.82 1hraA12 ARG 79 H -0.03 0.29 -0.01 -0.55 8.46 8.15 1hraA12 ARG 79 HA -0.02 -0.03 0.49 -0.75 4.34 4.03 1hraA12 ARG 79 HB2 -0.02 0.10 0.17 -0.04 1.90 2.11 1hraA12 ARG 79 HB3 -0.01 0.03 0.07 -0.04 1.80 1.85 1hraA12 ARG 79 HG2 -0.02 0.01 0.08 -0.04 1.67 1.71 1hraA12 ARG 79 HG3 -0.03 -0.05 0.02 -0.04 1.67 1.57 1hraA12 ARG 79 HD2 -0.01 0.04 0.03 -0.04 3.22 3.23 1hraA12 ARG 79 HD3 -0.00 0.01 0.02 -0.04 3.22 3.21 1hraA12 ASN 80 H -0.01 0.55 0.12 -0.55 8.53 8.65 1hraA12 ASN 80 HA -0.01 0.18 0.50 -0.75 4.76 4.67 1hraA12 ASN 80 HB2 -0.01 0.04 -0.13 -0.04 2.88 2.74 1hraA12 ASN 80 HB3 -0.01 0.07 -0.23 -0.04 2.79 2.57 1hraA12 ASN 80 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.98 1hraA12 ASN 80 HD22 -0.01 0.02 0.00 -0.04 7.74 7.72