============================================================================= 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 11 0.900 -4.916 -16.974 5.946 -99.200 -91.000 HIS 29 0.900 -2.323 17.410 2.218 -99.200 -91.000 PHE 39 1.000 -0.796 5.345 -8.140 -99.200 -91.000 PHE 51 1.000 2.801 -7.810 10.303 -99.200 -91.000 TYR 58 0.840 5.425 -11.388 5.941 -99.200 -91.000 PHE 76 1.000 0.828 5.282 -2.450 -99.200 -91.000 PHE 77 1.000 7.303 6.097 4.852 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kssA12 MET 21 H 0.00 0.06 0.12 -0.55 8.47 8.10 2kssA12 MET 21 HA 0.00 -0.05 0.17 -0.75 4.52 3.89 2kssA12 MET 21 HB2 0.00 -0.03 0.06 -0.04 2.15 2.14 2kssA12 MET 21 HB3 0.00 -0.00 -0.11 -0.04 2.03 1.87 2kssA12 MET 21 HG2 0.00 -0.00 0.04 -0.04 2.63 2.63 2kssA12 MET 21 HG3 0.00 -0.01 0.02 -0.04 2.56 2.53 2kssA12 MET 21 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 2kssA12 ILE 22 H 0.00 0.06 0.10 -0.55 8.25 7.85 2kssA12 ILE 22 HA 0.00 0.09 0.62 -0.75 4.18 4.14 2kssA12 ILE 22 HB 0.00 -0.02 0.09 -0.04 1.89 1.92 2kssA12 ILE 22 HG12 0.00 0.00 -0.00 -0.04 1.49 1.45 2kssA12 ILE 22 HG13 0.00 0.29 -0.06 -0.04 1.21 1.40 2kssA12 ILE 22 HG23 0.00 -0.01 0.04 -0.04 0.93 0.93 2kssA12 ILE 22 HD13 0.00 -0.01 0.05 -0.04 0.88 0.88 2kssA12 GLN 23 H -0.00 0.10 0.17 -0.55 8.47 8.20 2kssA12 GLN 23 HA -0.00 0.17 0.76 -0.75 4.36 4.54 2kssA12 GLN 23 HB2 -0.00 0.02 0.10 -0.04 2.15 2.23 2kssA12 GLN 23 HB3 -0.00 0.10 0.03 -0.04 2.02 2.11 2kssA12 GLN 23 HG2 -0.00 0.01 0.06 -0.04 2.40 2.43 2kssA12 GLN 23 HG3 -0.00 -0.15 0.17 -0.04 2.39 2.36 2kssA12 GLN 23 HE21 -0.00 0.03 -0.01 -0.04 6.97 6.94 2kssA12 GLN 23 HE22 -0.00 0.00 -0.09 -0.04 7.69 7.56 2kssA12 ASP 24 H -0.00 0.08 0.15 -0.55 8.40 8.08 2kssA12 ASP 24 HA -0.01 0.16 0.42 -0.75 4.63 4.45 2kssA12 ASP 24 HB2 -0.01 -0.03 0.11 -0.04 2.71 2.74 2kssA12 ASP 24 HB3 -0.01 0.06 0.15 -0.04 2.70 2.86 2kssA12 PRO 25 HA -0.00 0.10 0.50 -0.51 4.44 4.53 2kssA12 PRO 25 HB2 -0.01 0.10 0.04 -0.04 2.28 2.37 2kssA12 PRO 25 HB3 -0.00 0.05 0.11 -0.04 2.02 2.13 2kssA12 PRO 25 HG2 -0.02 0.04 0.03 -0.04 2.03 2.04 2kssA12 PRO 25 HG3 -0.01 0.08 0.08 -0.04 2.03 2.13 2kssA12 PRO 25 HD2 -0.01 0.04 0.21 -0.04 3.68 3.88 2kssA12 PRO 25 HD3 -0.01 0.18 0.24 -0.04 3.65 4.02 2kssA12 SER 26 H -0.01 -0.03 -0.50 -0.55 8.46 7.38 2kssA12 SER 26 HA -0.02 0.07 0.25 -0.75 4.49 4.04 2kssA12 SER 26 HB2 -0.01 -0.04 0.05 -0.04 3.95 3.91 2kssA12 SER 26 HB3 -0.01 -0.04 -0.03 -0.04 3.93 3.81 2kssA12 LEU 27 H -0.01 0.10 -0.45 -0.55 8.37 7.47 2kssA12 LEU 27 HA -0.01 -0.04 0.30 -0.75 4.35 3.85 2kssA12 LEU 27 HB2 -0.00 0.00 0.07 -0.04 1.64 1.67 2kssA12 LEU 27 HB3 -0.00 -0.00 0.03 -0.04 1.64 1.63 2kssA12 LEU 27 HG -0.00 -0.01 0.04 -0.04 1.64 1.63 2kssA12 LEU 27 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.88 2kssA12 LEU 27 HD23 -0.00 -0.00 -0.09 -0.04 0.89 0.76 2kssA12 ILE 28 H -0.01 0.24 -0.10 -0.55 8.25 7.83 2kssA12 ILE 28 HA -0.00 0.09 0.87 -0.75 4.18 4.38 2kssA12 ILE 28 HB 0.00 0.01 0.04 -0.04 1.89 1.90 2kssA12 ILE 28 HG12 0.00 -0.08 0.05 -0.04 1.49 1.42 2kssA12 ILE 28 HG13 -0.00 0.20 0.07 -0.04 1.21 1.43 2kssA12 ILE 28 HG23 0.00 -0.01 -0.08 -0.04 0.93 0.80 2kssA12 ILE 28 HD13 0.01 -0.02 -0.08 -0.04 0.88 0.76 2kssA12 ILE 29 H -0.01 0.12 0.19 -0.55 8.25 8.00 2kssA12 ILE 29 HA -0.05 0.20 0.95 -0.75 4.18 4.53 2kssA12 ILE 29 HB -0.03 -0.06 0.06 -0.04 1.89 1.82 2kssA12 ILE 29 HG12 -0.02 0.05 -0.21 -0.04 1.49 1.26 2kssA12 ILE 29 HG13 -0.03 -0.06 -0.04 -0.04 1.21 1.03 2kssA12 ILE 29 HG23 -0.16 -0.03 -0.01 -0.04 0.93 0.69 2kssA12 ILE 29 HD13 -0.04 0.08 -0.14 -0.04 0.88 0.75 2kssA12 CYS 30 H -0.08 0.19 0.16 -0.55 8.50 8.22 2kssA12 CYS 30 HA 0.02 0.19 0.95 -0.75 4.58 4.99 2kssA12 CYS 30 HB2 0.05 0.05 0.04 -0.04 2.97 3.07 2kssA12 CYS 30 HB3 0.02 0.02 -0.06 -0.04 2.97 2.92 2kssA12 HIS 31 H 0.10 0.21 0.15 -0.55 8.41 8.32 2kssA12 HIS 31 HA 0.01 0.18 0.86 -0.75 4.63 4.92 2kssA12 HIS 31 HB2 0.00 -0.01 -0.06 -0.04 3.26 3.15 2kssA12 HIS 31 HB3 0.00 0.09 0.08 -0.04 3.20 3.33 2kssA12 HIS 31 HD2 0.01 -0.07 0.11 -0.04 6.97 6.97 2kssA12 HIS 31 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.67 2kssA12 ASP 32 H 0.21 0.08 0.13 -0.55 8.40 8.28 2kssA12 ASP 32 HA 0.12 0.07 0.39 -0.75 4.63 4.45 2kssA12 ASP 32 HB2 0.09 -0.04 0.12 -0.04 2.71 2.85 2kssA12 ASP 32 HB3 0.06 -0.01 0.09 -0.04 2.70 2.80 2kssA12 VAL 33 H 0.18 0.21 0.14 -0.55 8.24 8.22 2kssA12 VAL 33 HA -0.03 0.14 0.85 -0.75 4.13 4.33 2kssA12 VAL 33 HB -1.11 0.02 -0.03 -0.04 2.12 0.96 2kssA12 VAL 33 HG13 -0.39 0.01 0.02 -0.04 0.97 0.58 2kssA12 VAL 33 HG23 -0.20 0.05 -0.34 -0.04 0.95 0.41 2kssA12 ASP 34 H 0.05 0.12 0.11 -0.55 8.40 8.12 2kssA12 ASP 34 HA 0.11 0.01 0.39 -0.75 4.63 4.39 2kssA12 ASP 34 HB2 0.04 -0.01 0.14 -0.04 2.71 2.85 2kssA12 ASP 34 HB3 0.07 0.03 0.04 -0.04 2.70 2.80 2kssA12 GLY 35 H 0.09 0.06 0.16 -0.55 8.43 8.19 2kssA12 GLY 35 HA2 0.01 -0.03 0.41 -0.51 4.01 3.88 2kssA12 GLY 35 HA3 0.07 0.12 0.69 -0.51 4.01 4.38 2kssA12 ALA 36 H -0.05 0.25 0.22 -0.55 8.40 8.27 2kssA12 ALA 36 HA -0.35 0.15 0.55 -0.75 4.34 3.93 2kssA12 ALA 36 HB3 -0.11 0.03 -0.02 -0.04 1.41 1.27 2kssA12 PRO 37 HA -0.05 0.13 0.62 -0.51 4.44 4.63 2kssA12 PRO 37 HB2 -0.04 0.04 0.03 -0.04 2.28 2.27 2kssA12 PRO 37 HB3 -0.06 0.04 0.15 -0.04 2.02 2.11 2kssA12 PRO 37 HG2 -0.06 -0.05 0.14 -0.04 2.03 2.03 2kssA12 PRO 37 HG3 -0.10 0.03 0.15 -0.04 2.03 2.07 2kssA12 PRO 37 HD2 -0.12 0.08 0.30 -0.04 3.68 3.90 2kssA12 PRO 37 HD3 -0.21 0.25 0.29 -0.04 3.65 3.93 2kssA12 VAL 38 H -0.04 0.11 0.09 -0.55 8.24 7.85 2kssA12 VAL 38 HA -0.01 0.25 0.83 -0.75 4.13 4.44 2kssA12 VAL 38 HB -0.02 -0.01 0.08 -0.04 2.12 2.14 2kssA12 VAL 38 HG13 -0.03 0.04 -0.33 -0.04 0.97 0.62 2kssA12 VAL 38 HG23 -0.01 -0.00 -0.11 -0.04 0.95 0.78 2kssA12 ARG 39 H 0.00 0.15 0.12 -0.55 8.46 8.18 2kssA12 ARG 39 HA 0.04 0.21 0.94 -0.75 4.34 4.77 2kssA12 ARG 39 HB2 0.02 0.00 -0.01 -0.04 1.90 1.87 2kssA12 ARG 39 HB3 0.02 0.05 -0.06 -0.04 1.80 1.77 2kssA12 ARG 39 HG2 0.04 0.11 0.03 -0.04 1.67 1.80 2kssA12 ARG 39 HG3 0.05 -0.04 0.10 -0.04 1.67 1.73 2kssA12 ARG 39 HD2 0.03 -0.01 -0.04 -0.04 3.22 3.16 2kssA12 ARG 39 HD3 0.02 0.01 -0.03 -0.04 3.22 3.18 2kssA12 ILE 40 H 0.05 0.09 0.12 -0.55 8.25 7.97 2kssA12 ILE 40 HA 0.01 0.15 0.44 -0.75 4.18 4.03 2kssA12 ILE 40 HB 0.05 -0.05 0.09 -0.04 1.89 1.94 2kssA12 ILE 40 HG12 0.07 -0.10 0.06 -0.04 1.49 1.48 2kssA12 ILE 40 HG13 0.04 0.02 -0.10 -0.04 1.21 1.13 2kssA12 ILE 40 HG23 -0.00 0.04 -0.05 -0.04 0.93 0.88 2kssA12 ILE 40 HD13 0.02 -0.00 -0.16 -0.04 0.88 0.70 2kssA12 GLY 41 H -0.00 0.37 0.25 -0.55 8.43 8.51 2kssA12 GLY 41 HA2 -0.01 0.03 0.33 -0.51 4.01 3.85 2kssA12 GLY 41 HA3 0.00 0.07 0.48 -0.51 4.01 4.05 2kssA12 ALA 42 H -0.00 0.36 -0.22 -0.55 8.40 7.99 2kssA12 ALA 42 HA -0.01 0.11 0.56 -0.75 4.34 4.25 2kssA12 ALA 42 HB3 -0.01 -0.02 0.06 -0.04 1.41 1.41 2kssA12 LYS 43 H -0.02 0.19 0.16 -0.55 8.42 8.20 2kssA12 LYS 43 HA -0.04 0.21 0.90 -0.75 4.32 4.64 2kssA12 LYS 43 HB2 -0.02 0.01 0.02 -0.04 1.87 1.84 2kssA12 LYS 43 HB3 -0.02 -0.03 0.11 -0.04 1.79 1.81 2kssA12 LYS 43 HG2 -0.03 -0.04 -0.17 -0.04 1.46 1.17 2kssA12 LYS 43 HG3 -0.04 0.22 -0.22 -0.04 1.46 1.39 2kssA12 LYS 43 HD2 -0.02 0.03 -0.13 -0.04 1.69 1.53 2kssA12 LYS 43 HD3 -0.02 -0.02 -0.10 -0.04 1.68 1.50 2kssA12 LYS 43 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 2kssA12 LYS 43 HE3 -0.02 -0.00 -0.05 -0.04 2.99 2.88 2kssA12 VAL 44 H -0.07 0.42 0.32 -0.55 8.24 8.37 2kssA12 VAL 44 HA -0.06 -0.03 0.96 -0.75 4.13 4.25 2kssA12 VAL 44 HB -0.10 0.12 0.04 -0.04 2.12 2.14 2kssA12 VAL 44 HG13 -0.05 -0.01 -0.18 -0.04 0.97 0.69 2kssA12 VAL 44 HG23 -0.13 -0.02 -0.20 -0.04 0.95 0.55 2kssA12 LYS 45 H -0.09 0.37 0.18 -0.55 8.42 8.33 2kssA12 LYS 45 HA -0.10 0.22 1.11 -0.75 4.32 4.79 2kssA12 LYS 45 HB2 -0.05 -0.08 -0.06 -0.04 1.87 1.64 2kssA12 LYS 45 HB3 -0.06 -0.04 0.05 -0.04 1.79 1.71 2kssA12 LYS 45 HG2 -0.05 0.36 0.02 -0.04 1.46 1.75 2kssA12 LYS 45 HG3 -0.03 -0.04 -0.06 -0.04 1.46 1.28 2kssA12 LYS 45 HD2 -0.02 0.03 -0.10 -0.04 1.69 1.56 2kssA12 LYS 45 HD3 -0.02 -0.08 -0.06 -0.04 1.68 1.48 2kssA12 LYS 45 HE2 -0.04 -0.08 -0.24 -0.04 2.99 2.59 2kssA12 LYS 45 HE3 -0.02 0.09 -0.16 -0.04 2.99 2.86 2kssA12 VAL 46 H -0.18 0.24 0.04 -0.55 8.24 7.80 2kssA12 VAL 46 HA -0.32 -0.08 0.46 -0.75 4.13 3.43 2kssA12 VAL 46 HB -0.13 0.12 0.17 -0.04 2.12 2.24 2kssA12 VAL 46 HG13 -0.19 0.04 -0.14 -0.04 0.97 0.64 2kssA12 VAL 46 HG23 -0.80 -0.03 -0.12 -0.04 0.95 -0.05 2kssA12 VAL 47 H -0.11 -0.00 0.19 -0.55 8.24 7.76 2kssA12 VAL 47 HA -0.05 0.09 0.34 -0.75 4.13 3.76 2kssA12 VAL 47 HB -0.15 0.06 0.07 -0.04 2.12 2.06 2kssA12 VAL 47 HG13 -0.08 0.04 0.14 -0.04 0.97 1.02 2kssA12 VAL 47 HG23 -0.06 0.03 -0.20 -0.04 0.95 0.67 2kssA12 PRO 48 HA 0.05 0.06 0.53 -0.51 4.44 4.58 2kssA12 PRO 48 HB2 0.12 0.03 -0.02 -0.04 2.28 2.36 2kssA12 PRO 48 HB3 0.06 0.06 0.03 -0.04 2.02 2.13 2kssA12 PRO 48 HG2 0.17 0.01 0.12 -0.04 2.03 2.30 2kssA12 PRO 48 HG3 0.06 0.06 0.08 -0.04 2.03 2.19 2kssA12 PRO 48 HD2 -0.09 0.13 0.22 -0.04 3.68 3.90 2kssA12 PRO 48 HD3 -0.02 0.14 0.21 -0.04 3.65 3.94 2kssA12 HIS 49 H -0.07 0.19 0.05 -0.55 8.41 8.03 2kssA12 HIS 49 HA 0.03 0.16 0.92 -0.75 4.63 4.98 2kssA12 HIS 49 HB2 0.01 0.06 0.03 -0.04 3.26 3.32 2kssA12 HIS 49 HB3 0.01 -0.02 -0.08 -0.04 3.20 3.07 2kssA12 HIS 49 HD2 0.00 0.17 -0.23 -0.04 6.97 6.87 2kssA12 HIS 49 HE1 0.00 -0.00 0.00 -0.04 7.75 7.71 2kssA12 SER 50 H 0.08 0.12 0.05 -0.55 8.46 8.16 2kssA12 SER 50 HA -0.05 0.16 0.61 -0.75 4.49 4.46 2kssA12 SER 50 HB2 0.03 0.14 0.06 -0.04 3.95 4.14 2kssA12 SER 50 HB3 0.02 0.03 -0.08 -0.04 3.93 3.86 2kssA12 GLU 51 H -0.03 0.11 0.15 -0.55 8.60 8.28 2kssA12 GLU 51 HA 0.04 0.26 0.89 -0.75 4.29 4.73 2kssA12 GLU 51 HB2 -0.02 0.05 0.11 -0.04 2.09 2.19 2kssA12 GLU 51 HB3 0.01 0.00 0.15 -0.04 1.99 2.10 2kssA12 GLU 51 HG2 0.09 0.07 -0.13 -0.04 2.34 2.34 2kssA12 GLU 51 HG3 -0.02 0.04 -0.06 -0.04 2.34 2.27 2kssA12 ASP 52 H -0.05 -0.06 -0.13 -0.55 8.40 7.61 2kssA12 ASP 52 HA -0.06 0.31 1.00 -0.75 4.63 5.12 2kssA12 ASP 52 HB2 -0.21 -0.11 0.14 -0.04 2.71 2.50 2kssA12 ASP 52 HB3 -0.31 -0.01 0.07 -0.04 2.70 2.42 2kssA12 GLY 53 H -0.18 0.01 0.10 -0.55 8.43 7.81 2kssA12 GLY 53 HA2 -0.06 0.18 0.53 -0.51 4.01 4.15 2kssA12 GLY 53 HA3 -0.11 0.05 0.28 -0.51 4.01 3.72 2kssA12 THR 54 H -0.23 0.03 0.16 -0.55 8.28 7.68 2kssA12 THR 54 HA -0.06 0.11 0.49 -0.75 4.39 4.17 2kssA12 THR 54 HB -0.08 0.06 0.12 -0.04 4.32 4.37 2kssA12 THR 54 HG23 -0.22 -0.03 0.09 -0.04 1.22 1.03 2kssA12 ILE 55 H -0.01 0.33 0.29 -0.55 8.25 8.31 2kssA12 ILE 55 HA 0.16 0.04 0.36 -0.75 4.18 3.99 2kssA12 ILE 55 HB 0.05 0.15 -0.25 -0.04 1.89 1.80 2kssA12 ILE 55 HG12 0.08 -0.06 -0.05 -0.04 1.49 1.41 2kssA12 ILE 55 HG13 0.10 -0.05 -0.11 -0.04 1.21 1.11 2kssA12 ILE 55 HG23 0.03 0.03 -0.17 -0.04 0.93 0.78 2kssA12 ILE 55 HD13 0.15 0.03 -0.16 -0.04 0.88 0.86 2kssA12 SER 56 H 0.21 0.34 0.01 -0.55 8.46 8.47 2kssA12 SER 56 HA 0.05 0.20 0.89 -0.75 4.49 4.88 2kssA12 SER 56 HB2 0.57 0.02 0.04 -0.04 3.95 4.54 2kssA12 SER 56 HB3 0.08 -0.07 0.03 -0.04 3.93 3.94 2kssA12 GLN 57 H 0.00 0.23 0.10 -0.55 8.47 8.26 2kssA12 GLN 57 HA 0.03 0.20 0.47 -0.75 4.36 4.31 2kssA12 GLN 57 HB2 0.01 0.03 0.10 -0.04 2.15 2.24 2kssA12 GLN 57 HB3 -0.02 -0.01 0.08 -0.04 2.02 2.02 2kssA12 GLN 57 HG2 -0.02 0.01 -0.04 -0.04 2.40 2.31 2kssA12 GLN 57 HG3 0.00 0.05 0.17 -0.04 2.39 2.57 2kssA12 GLN 57 HE21 0.01 0.03 0.04 -0.04 6.97 7.00 2kssA12 GLN 57 HE22 0.00 0.00 0.01 -0.04 7.69 7.67 2kssA12 ARG 58 H -0.12 -0.06 -0.40 -0.55 8.46 7.32 2kssA12 ARG 58 HA -0.13 0.23 0.59 -0.75 4.34 4.27 2kssA12 ARG 58 HB2 -0.33 -0.06 0.04 -0.04 1.90 1.51 2kssA12 ARG 58 HB3 -0.86 0.01 -0.13 -0.04 1.80 0.78 2kssA12 ARG 58 HG2 -0.19 0.06 0.04 -0.04 1.67 1.54 2kssA12 ARG 58 HG3 -0.15 0.02 -0.00 -0.04 1.67 1.49 2kssA12 ARG 58 HD2 -0.30 -0.04 -0.03 -0.04 3.22 2.82 2kssA12 ARG 58 HD3 -0.23 -0.02 -0.02 -0.04 3.22 2.91 2kssA12 PHE 59 H -0.03 0.04 -0.26 -0.55 8.34 7.55 2kssA12 PHE 59 HA 0.05 0.20 0.60 -0.75 4.62 4.72 2kssA12 PHE 59 HB2 0.22 0.04 -0.01 -0.04 3.15 3.36 2kssA12 PHE 59 HB3 0.07 -0.05 0.07 -0.04 3.06 3.11 2kssA12 PHE 59 HD2 0.19 0.03 -0.13 -0.04 7.28 7.33 2kssA12 PHE 59 HE2 0.06 0.01 -0.20 -0.04 7.38 7.21 2kssA12 PHE 59 HZ 0.06 -0.09 -0.63 -0.04 7.32 6.62 2kssA12 LEU 60 H 0.07 0.11 -0.82 -0.55 8.37 7.18 2kssA12 LEU 60 HA 0.09 0.16 0.46 -0.75 4.35 4.30 2kssA12 LEU 60 HB2 0.06 -0.07 0.15 -0.04 1.64 1.73 2kssA12 LEU 60 HB3 0.04 0.04 0.15 -0.04 1.64 1.83 2kssA12 LEU 60 HG 0.07 0.24 0.19 -0.04 1.64 2.10 2kssA12 LEU 60 HD13 0.04 -0.02 0.04 -0.04 0.93 0.95 2kssA12 LEU 60 HD23 0.05 -0.01 -0.16 -0.04 0.89 0.73 2kssA12 GLY 61 H 0.05 0.45 0.30 -0.55 8.43 8.67 2kssA12 GLY 61 HA2 0.02 0.01 0.28 -0.51 4.01 3.81 2kssA12 GLY 61 HA3 0.03 0.10 0.72 -0.51 4.01 4.34 2kssA12 GLN 62 H 0.06 0.43 0.09 -0.55 8.47 8.50 2kssA12 GLN 62 HA 0.05 0.24 0.80 -0.75 4.36 4.69 2kssA12 GLN 62 HB2 0.22 -0.02 -0.01 -0.04 2.15 2.30 2kssA12 GLN 62 HB3 0.11 -0.10 -0.04 -0.04 2.02 1.94 2kssA12 GLN 62 HG2 0.24 -0.07 -0.04 -0.04 2.40 2.49 2kssA12 GLN 62 HG3 0.09 0.00 0.08 -0.04 2.39 2.52 2kssA12 GLN 62 HE21 0.05 0.03 -0.14 -0.04 6.97 6.87 2kssA12 GLN 62 HE22 0.06 0.05 -0.11 -0.04 7.69 7.64 2kssA12 THR 63 H 0.01 0.19 0.08 -0.55 8.28 8.01 2kssA12 THR 63 HA -0.08 0.10 0.87 -0.75 4.39 4.52 2kssA12 THR 63 HB -0.02 -0.04 0.10 -0.04 4.32 4.32 2kssA12 THR 63 HG23 -0.04 -0.00 -0.12 -0.04 1.22 1.02 2kssA12 GLY 64 H -0.13 0.16 0.11 -0.55 8.43 8.03 2kssA12 GLY 64 HA2 -0.05 0.23 0.95 -0.51 4.01 4.64 2kssA12 GLY 64 HA3 -0.11 -0.06 0.14 -0.51 4.01 3.46 2kssA12 ILE 65 H -0.05 0.34 0.31 -0.55 8.25 8.30 2kssA12 ILE 65 HA -0.04 0.32 1.11 -0.75 4.18 4.82 2kssA12 ILE 65 HB -0.02 -0.03 0.00 -0.04 1.89 1.80 2kssA12 ILE 65 HG12 -0.03 0.02 -0.44 -0.04 1.49 0.99 2kssA12 ILE 65 HG13 -0.02 -0.02 -0.11 -0.04 1.21 1.01 2kssA12 ILE 65 HG23 -0.02 0.04 -0.34 -0.04 0.93 0.57 2kssA12 ILE 65 HD13 -0.01 0.02 -0.16 -0.04 0.88 0.68 2kssA12 VAL 66 H -0.03 0.44 0.22 -0.55 8.24 8.33 2kssA12 VAL 66 HA -0.01 0.28 0.66 -0.75 4.13 4.30 2kssA12 VAL 66 HB -0.01 0.05 0.10 -0.04 2.12 2.22 2kssA12 VAL 66 HG13 -0.00 -0.07 -0.19 -0.04 0.97 0.67 2kssA12 VAL 66 HG23 -0.03 -0.03 -0.08 -0.04 0.95 0.77 2kssA12 VAL 67 H -0.01 0.40 0.33 -0.55 8.24 8.41 2kssA12 VAL 67 HA -0.02 0.11 0.51 -0.75 4.13 3.97 2kssA12 VAL 67 HB -0.01 -0.10 0.12 -0.04 2.12 2.09 2kssA12 VAL 67 HG13 -0.02 -0.00 -0.05 -0.04 0.97 0.86 2kssA12 VAL 67 HG23 -0.01 0.04 -0.00 -0.04 0.95 0.94 2kssA12 GLY 68 H -0.02 -0.06 -0.04 -0.55 8.43 7.76 2kssA12 GLY 68 HA2 -0.06 0.25 0.82 -0.51 4.01 4.52 2kssA12 GLY 68 HA3 -0.06 -0.08 0.38 -0.51 4.01 3.75 2kssA12 LEU 69 H -0.03 0.38 0.18 -0.55 8.37 8.36 2kssA12 LEU 69 HA 0.01 -0.00 0.33 -0.75 4.35 3.93 2kssA12 LEU 69 HB2 0.08 0.15 -0.40 -0.04 1.64 1.43 2kssA12 LEU 69 HB3 0.23 0.05 -0.17 -0.04 1.64 1.71 2kssA12 LEU 69 HG 0.00 -0.14 0.15 -0.04 1.64 1.61 2kssA12 LEU 69 HD13 0.09 0.01 -0.04 -0.04 0.93 0.95 2kssA12 LEU 69 HD23 -0.01 0.03 -0.05 -0.04 0.89 0.83 2kssA12 VAL 70 H -0.05 0.17 0.10 -0.55 8.24 7.91 2kssA12 VAL 70 HA 0.02 0.35 0.99 -0.75 4.13 4.74 2kssA12 VAL 70 HB -0.12 0.07 0.12 -0.04 2.12 2.15 2kssA12 VAL 70 HG13 -0.08 0.02 0.05 -0.04 0.97 0.92 2kssA12 VAL 70 HG23 -0.12 -0.02 0.17 -0.04 0.95 0.94 2kssA12 PHE 71 H 0.22 0.43 0.12 -0.55 8.34 8.56 2kssA12 PHE 71 HA 0.03 0.18 0.82 -0.75 4.62 4.90 2kssA12 PHE 71 HB2 0.34 -0.04 -0.22 -0.04 3.15 3.20 2kssA12 PHE 71 HB3 0.05 0.07 -0.12 -0.04 3.06 3.01 2kssA12 PHE 71 HD2 0.09 -0.16 -0.06 -0.04 7.28 7.11 2kssA12 PHE 71 HE2 0.04 -0.04 -0.00 -0.04 7.38 7.33 2kssA12 PHE 71 HZ 0.03 0.01 -0.84 -0.04 7.32 6.48 2kssA12 ASP 72 H 0.31 0.13 0.10 -0.55 8.40 8.39 2kssA12 ASP 72 HA 0.06 -0.01 0.35 -0.75 4.63 4.27 2kssA12 ASP 72 HB2 0.05 -0.02 0.16 -0.04 2.71 2.86 2kssA12 ASP 72 HB3 -0.01 0.02 -0.04 -0.04 2.70 2.63 2kssA12 ASP 73 H 0.05 0.04 0.28 -0.55 8.40 8.23 2kssA12 ASP 73 HA 0.11 0.11 0.59 -0.75 4.63 4.68 2kssA12 ASP 73 HB2 0.03 -0.05 0.23 -0.04 2.71 2.88 2kssA12 ASP 73 HB3 0.05 -0.06 0.17 -0.04 2.70 2.83 2kssA12 PRO 74 HA -0.00 0.16 0.43 -0.51 4.44 4.52 2kssA12 PRO 74 HB2 0.00 -0.15 0.12 -0.04 2.28 2.22 2kssA12 PRO 74 HB3 -0.03 0.09 0.07 -0.04 2.02 2.11 2kssA12 PRO 74 HG2 0.06 0.10 -0.29 -0.04 2.03 1.86 2kssA12 PRO 74 HG3 -0.03 0.10 -0.07 -0.04 2.03 1.99 2kssA12 PRO 74 HD2 0.11 -0.16 -0.01 -0.04 3.68 3.58 2kssA12 PRO 74 HD3 0.06 0.50 0.27 -0.04 3.65 4.43 2kssA12 ALA 75 H 0.00 0.17 0.13 -0.55 8.40 8.16 2kssA12 ALA 75 HA 0.01 0.16 0.51 -0.75 4.34 4.27 2kssA12 ALA 75 HB3 0.00 0.01 0.10 -0.04 1.41 1.49 2kssA12 THR 76 H 0.03 -0.04 -0.50 -0.55 8.28 7.21 2kssA12 THR 76 HA 0.02 0.19 0.79 -0.75 4.39 4.63 2kssA12 THR 76 HB 0.02 -0.07 -0.13 -0.04 4.32 4.09 2kssA12 THR 76 HG23 0.04 0.03 -0.11 -0.04 1.22 1.14 2kssA12 GLN 77 H 0.04 0.18 -0.42 -0.55 8.47 7.73 2kssA12 GLN 77 HA 0.07 0.01 0.29 -0.75 4.36 3.97 2kssA12 GLN 77 HB2 0.03 0.08 -0.55 -0.04 2.15 1.67 2kssA12 GLN 77 HB3 0.04 0.02 -0.27 -0.04 2.02 1.77 2kssA12 GLN 77 HG2 0.04 -0.02 -0.05 -0.04 2.40 2.32 2kssA12 GLN 77 HG3 0.03 0.05 -0.09 -0.04 2.39 2.33 2kssA12 GLN 77 HE21 0.02 0.00 -0.03 -0.04 6.97 6.92 2kssA12 GLN 77 HE22 0.01 -0.03 -0.04 -0.04 7.69 7.59 2kssA12 TYR 78 H 0.16 0.29 0.07 -0.55 8.29 8.25 2kssA12 TYR 78 HA 0.01 0.35 0.32 -0.75 4.56 4.48 2kssA12 TYR 78 HB2 -0.00 0.14 -0.07 -0.04 3.06 3.08 2kssA12 TYR 78 HB3 0.01 -0.02 -0.19 -0.04 2.98 2.75 2kssA12 TYR 78 HD2 0.03 0.03 -0.32 -0.04 7.15 6.84 2kssA12 TYR 78 HE2 -0.00 -0.04 -0.12 -0.04 6.85 6.64 2kssA12 PRO 79 HA -0.91 0.13 0.38 -0.51 4.44 3.53 2kssA12 PRO 79 HB2 -0.38 0.07 -0.01 -0.04 2.28 1.91 2kssA12 PRO 79 HB3 -1.15 0.07 0.04 -0.04 2.02 0.94 2kssA12 PRO 79 HG2 -0.24 -0.10 0.17 -0.04 2.03 1.82 2kssA12 PRO 79 HG3 -0.38 0.07 -0.01 -0.04 2.03 1.67 2kssA12 PRO 79 HD2 -0.14 0.01 0.33 -0.04 3.68 3.84 2kssA12 PRO 79 HD3 -0.18 0.14 0.21 -0.04 3.65 3.78 2kssA12 ASP 80 H -0.16 -0.02 0.12 -0.55 8.40 7.80 2kssA12 ASP 80 HA -0.05 0.31 0.92 -0.75 4.63 5.05 2kssA12 ASP 80 HB2 -0.08 -0.06 0.02 -0.04 2.71 2.55 2kssA12 ASP 80 HB3 -0.04 -0.00 -0.10 -0.04 2.70 2.51 2kssA12 ASP 81 H -0.06 -0.03 0.04 -0.55 8.40 7.80 2kssA12 ASP 81 HA -0.01 0.28 0.89 -0.75 4.63 5.04 2kssA12 ASP 81 HB2 -0.02 -0.13 0.03 -0.04 2.71 2.55 2kssA12 ASP 81 HB3 -0.01 0.02 0.04 -0.04 2.70 2.71 2kssA12 PRO 82 HA 0.03 0.14 0.59 -0.51 4.44 4.70 2kssA12 PRO 82 HB2 0.00 0.01 0.01 -0.04 2.28 2.25 2kssA12 PRO 82 HB3 0.02 0.04 0.09 -0.04 2.02 2.13 2kssA12 PRO 82 HG2 0.00 -0.01 0.07 -0.04 2.03 2.05 2kssA12 PRO 82 HG3 0.01 0.06 0.06 -0.04 2.03 2.12 2kssA12 PRO 82 HD2 -0.00 0.05 0.19 -0.04 3.68 3.88 2kssA12 PRO 82 HD3 0.00 0.19 0.18 -0.04 3.65 3.98 2kssA12 LEU 83 H -0.01 0.11 -0.02 -0.55 8.37 7.90 2kssA12 LEU 83 HA -0.04 0.22 0.85 -0.75 4.35 4.62 2kssA12 LEU 83 HB2 -0.11 -0.03 0.15 -0.04 1.64 1.61 2kssA12 LEU 83 HB3 -0.06 0.00 -0.13 -0.04 1.64 1.41 2kssA12 LEU 83 HG -0.01 0.06 -0.30 -0.04 1.64 1.35 2kssA12 LEU 83 HD13 0.01 0.01 -0.09 -0.04 0.93 0.82 2kssA12 LEU 83 HD23 -0.00 -0.03 -0.05 -0.04 0.89 0.77 2kssA12 ILE 84 H -0.04 0.14 0.07 -0.55 8.25 7.88 2kssA12 ILE 84 HA 0.00 0.03 0.38 -0.75 4.18 3.84 2kssA12 ILE 84 HB 0.03 0.01 -0.14 -0.04 1.89 1.74 2kssA12 ILE 84 HG12 -0.04 -0.02 0.02 -0.04 1.49 1.41 2kssA12 ILE 84 HG13 0.02 0.20 0.13 -0.04 1.21 1.52 2kssA12 ILE 84 HG23 -0.01 0.01 -0.17 -0.04 0.93 0.72 2kssA12 ILE 84 HD13 0.04 -0.05 -0.36 -0.04 0.88 0.46 2kssA12 GLN 85 H 0.02 0.08 0.16 -0.55 8.47 8.18 2kssA12 GLN 85 HA 0.10 0.17 1.08 -0.75 4.36 4.95 2kssA12 GLN 85 HB2 0.01 0.11 -0.15 -0.04 2.15 2.08 2kssA12 GLN 85 HB3 0.01 0.04 -0.24 -0.04 2.02 1.79 2kssA12 GLN 85 HG2 0.00 -0.31 0.23 -0.04 2.40 2.29 2kssA12 GLN 85 HG3 0.00 0.08 -0.14 -0.04 2.39 2.29 2kssA12 GLN 85 HE21 -0.00 0.03 -0.10 -0.04 6.97 6.85 2kssA12 GLN 85 HE22 -0.01 0.06 -0.10 -0.04 7.69 7.60 2kssA12 VAL 86 H 0.25 0.49 0.26 -0.55 8.24 8.69 2kssA12 VAL 86 HA -0.03 0.33 0.78 -0.75 4.13 4.46 2kssA12 VAL 86 HB 0.00 -0.02 -0.03 -0.04 2.12 2.03 2kssA12 VAL 86 HG13 -0.31 -0.03 -0.27 -0.04 0.97 0.33 2kssA12 VAL 86 HG23 -0.16 -0.01 -0.35 -0.04 0.95 0.40 2kssA12 LEU 87 H -0.08 0.29 0.23 -0.55 8.37 8.28 2kssA12 LEU 87 HA -0.10 0.24 1.04 -0.75 4.35 4.77 2kssA12 LEU 87 HB2 -0.01 -0.05 -0.19 -0.04 1.64 1.35 2kssA12 LEU 87 HB3 -0.02 -0.01 0.06 -0.04 1.64 1.63 2kssA12 LEU 87 HG 0.04 0.15 -0.25 -0.04 1.64 1.53 2kssA12 LEU 87 HD13 0.02 -0.03 -0.11 -0.04 0.93 0.77 2kssA12 LEU 87 HD23 0.02 0.02 -0.31 -0.04 0.89 0.58 2kssA12 VAL 88 H 0.01 0.47 0.12 -0.55 8.24 8.30 2kssA12 VAL 88 HA -0.00 0.19 0.81 -0.75 4.13 4.38 2kssA12 VAL 88 HB 0.28 -0.02 0.00 -0.04 2.12 2.34 2kssA12 VAL 88 HG13 0.11 0.05 -0.10 -0.04 0.97 0.99 2kssA12 VAL 88 HG23 0.04 -0.05 -0.24 -0.04 0.95 0.65 2kssA12 GLU 89 H 0.03 0.20 0.19 -0.55 8.60 8.48 2kssA12 GLU 89 HA 0.03 0.09 0.53 -0.75 4.29 4.18 2kssA12 GLU 89 HB2 0.01 0.03 0.20 -0.04 2.09 2.30 2kssA12 GLU 89 HB3 0.02 0.02 0.09 -0.04 1.99 2.09 2kssA12 GLU 89 HG2 0.01 0.01 0.01 -0.04 2.34 2.33 2kssA12 GLU 89 HG3 0.01 -0.01 0.07 -0.04 2.34 2.38 2kssA12 GLY 90 H 0.03 0.19 0.22 -0.55 8.43 8.33 2kssA12 GLY 90 HA2 0.03 -0.00 0.38 -0.51 4.01 3.90 2kssA12 GLY 90 HA3 0.03 0.09 0.53 -0.51 4.01 4.16 2kssA12 LEU 91 H 0.08 0.18 -0.87 -0.55 8.37 7.21 2kssA12 LEU 91 HA 0.07 0.19 0.81 -0.75 4.35 4.66 2kssA12 LEU 91 HB2 0.17 -0.00 -0.21 -0.04 1.64 1.56 2kssA12 LEU 91 HB3 0.38 -0.06 0.05 -0.04 1.64 1.96 2kssA12 LEU 91 HG 0.04 0.05 -0.01 -0.04 1.64 1.68 2kssA12 LEU 91 HD13 0.07 0.02 -0.12 -0.04 0.93 0.86 2kssA12 LEU 91 HD23 -0.06 -0.03 -0.08 -0.04 0.89 0.68 2kssA12 GLY 92 H 0.21 0.03 0.06 -0.55 8.43 8.19 2kssA12 GLY 92 HA2 0.12 0.21 0.68 -0.51 4.01 4.50 2kssA12 GLY 92 HA3 0.17 -0.00 0.36 -0.51 4.01 4.03 2kssA12 GLU 93 H 0.16 0.24 0.20 -0.55 8.60 8.66 2kssA12 GLU 93 HA 0.01 0.25 1.07 -0.75 4.29 4.87 2kssA12 GLU 93 HB2 0.02 0.05 -0.09 -0.04 2.09 2.02 2kssA12 GLU 93 HB3 0.03 0.01 -0.11 -0.04 1.99 1.88 2kssA12 GLU 93 HG2 0.05 0.00 -0.02 -0.04 2.34 2.32 2kssA12 GLU 93 HG3 0.05 -0.03 0.07 -0.04 2.34 2.39 2kssA12 ASP 94 H -0.02 0.60 0.32 -0.55 8.40 8.75 2kssA12 ASP 94 HA -0.01 0.21 0.86 -0.75 4.63 4.93 2kssA12 ASP 94 HB2 0.22 0.03 -0.11 -0.04 2.71 2.82 2kssA12 ASP 94 HB3 -0.08 -0.04 -0.08 -0.04 2.70 2.46 2kssA12 LEU 95 H -0.21 0.18 0.16 -0.55 8.37 7.96 2kssA12 LEU 95 HA -0.04 0.20 1.09 -0.75 4.35 4.84 2kssA12 LEU 95 HB2 -0.05 -0.04 0.05 -0.04 1.64 1.56 2kssA12 LEU 95 HB3 -0.01 0.15 0.00 -0.04 1.64 1.73 2kssA12 LEU 95 HG -0.02 0.03 -0.05 -0.04 1.64 1.56 2kssA12 LEU 95 HD13 -0.02 0.03 -0.31 -0.04 0.93 0.60 2kssA12 LEU 95 HD23 -0.04 -0.01 0.06 -0.04 0.89 0.85 2kssA12 PHE 96 H 0.18 0.43 0.17 -0.55 8.34 8.57 2kssA12 PHE 96 HA 0.13 0.17 0.87 -0.75 4.62 5.03 2kssA12 PHE 96 HB2 0.01 0.01 -0.12 -0.04 3.15 3.01 2kssA12 PHE 96 HB3 0.05 -0.03 0.04 -0.04 3.06 3.08 2kssA12 PHE 96 HD2 -0.01 -0.02 -0.15 -0.04 7.28 7.06 2kssA12 PHE 96 HE2 -0.10 0.02 -0.12 -0.04 7.38 7.13 2kssA12 PHE 96 HZ 0.03 -0.01 -0.15 -0.04 7.32 7.14 2kssA12 PHE 97 H 0.41 0.09 0.15 -0.55 8.34 8.44 2kssA12 PHE 97 HA 0.04 0.27 0.82 -0.75 4.62 5.00 2kssA12 PHE 97 HB2 0.06 -0.02 0.15 -0.04 3.15 3.30 2kssA12 PHE 97 HB3 0.03 -0.15 0.03 -0.04 3.06 2.92 2kssA12 PHE 97 HD2 0.01 -0.04 -0.11 -0.04 7.28 7.10 2kssA12 PHE 97 HE2 0.00 0.04 -0.02 -0.04 7.38 7.36 2kssA12 PHE 97 HZ 0.00 0.05 -0.01 -0.04 7.32 7.32 2kssA12 PRO 98 HA 0.01 0.15 0.53 -0.51 4.44 4.61 2kssA12 PRO 98 HB2 -0.03 0.10 0.03 -0.04 2.28 2.33 2kssA12 PRO 98 HB3 -0.06 0.01 0.14 -0.04 2.02 2.07 2kssA12 PRO 98 HG2 -0.08 0.07 0.09 -0.04 2.03 2.08 2kssA12 PRO 98 HG3 -0.16 0.08 0.12 -0.04 2.03 2.04 2kssA12 PRO 98 HD2 -0.13 0.06 0.25 -0.04 3.68 3.81 2kssA12 PRO 98 HD3 -0.34 0.18 0.28 -0.04 3.65 3.73 2kssA12 GLU 99 H 0.17 0.04 -0.12 -0.55 8.60 8.14 2kssA12 GLU 99 HA 0.04 0.30 0.77 -0.75 4.29 4.64 2kssA12 GLU 99 HB2 0.06 0.06 0.12 -0.04 2.09 2.30 2kssA12 GLU 99 HB3 0.08 -0.00 0.02 -0.04 1.99 2.05 2kssA12 GLU 99 HG2 0.31 -0.15 -0.06 -0.04 2.34 2.40 2kssA12 GLU 99 HG3 0.10 0.02 -0.17 -0.04 2.34 2.25 2kssA12 GLU 100 H 0.14 0.05 -0.61 -0.55 8.60 7.64 2kssA12 GLU 100 HA 0.03 0.11 0.73 -0.75 4.29 4.41 2kssA12 GLU 100 HB2 0.22 -0.05 0.20 -0.04 2.09 2.41 2kssA12 GLU 100 HB3 0.13 0.06 0.02 -0.04 1.99 2.16 2kssA12 GLU 100 HG2 0.03 -0.04 -0.02 -0.04 2.34 2.27 2kssA12 GLU 100 HG3 0.05 0.04 0.08 -0.04 2.34 2.47 2kssA12 LEU 101 H 0.04 0.18 0.06 -0.55 8.37 8.11 2kssA12 LEU 101 HA -0.06 0.18 0.81 -0.75 4.35 4.53 2kssA12 LEU 101 HB2 -0.14 0.25 0.13 -0.04 1.64 1.85 2kssA12 LEU 101 HB3 -0.15 -0.15 0.06 -0.04 1.64 1.36 2kssA12 LEU 101 HG -0.03 0.07 -0.02 -0.04 1.64 1.63 2kssA12 LEU 101 HD13 -0.08 0.01 -0.40 -0.04 0.93 0.41 2kssA12 LEU 101 HD23 -0.36 -0.04 -0.17 -0.04 0.89 0.27 2kssA12 GLU 102 H -0.06 0.25 0.19 -0.55 8.60 8.43 2kssA12 GLU 102 HA -0.03 0.28 0.93 -0.75 4.29 4.71 2kssA12 GLU 102 HB2 -0.02 0.01 0.08 -0.04 2.09 2.12 2kssA12 GLU 102 HB3 -0.03 0.06 -0.09 -0.04 1.99 1.89 2kssA12 GLU 102 HG2 -0.04 -0.01 0.00 -0.04 2.34 2.25 2kssA12 GLU 102 HG3 -0.04 -0.04 -0.16 -0.04 2.34 2.06 2kssA12 LEU 103 H -0.03 0.18 0.12 -0.55 8.37 8.10 2kssA12 LEU 103 HA -0.04 -0.01 0.60 -0.75 4.35 4.15 2kssA12 LEU 103 HB2 -0.02 0.03 0.15 -0.04 1.64 1.76 2kssA12 LEU 103 HB3 -0.02 0.03 0.09 -0.04 1.64 1.70 2kssA12 LEU 103 HG -0.02 -0.10 0.02 -0.04 1.64 1.50 2kssA12 LEU 103 HD13 -0.01 0.04 0.10 -0.04 0.93 1.01 2kssA12 LEU 103 HD23 -0.02 0.05 -0.06 -0.04 0.89 0.82 2kssA12 ALA 104 H -0.04 0.09 0.30 -0.55 8.40 8.20 2kssA12 ALA 104 HA -0.03 0.07 0.42 -0.75 4.34 4.05 2kssA12 ALA 104 HB3 -0.03 0.02 0.03 -0.04 1.41 1.39 2kssA12 PRO 105 HA -0.01 0.15 0.55 -0.51 4.44 4.62 2kssA12 PRO 105 HB2 -0.01 0.03 0.00 -0.04 2.28 2.26 2kssA12 PRO 105 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 2kssA12 PRO 105 HG2 -0.01 -0.02 0.12 -0.04 2.03 2.08 2kssA12 PRO 105 HG3 -0.01 0.07 0.09 -0.04 2.03 2.14 2kssA12 PRO 105 HD2 -0.02 0.04 0.19 -0.04 3.68 3.85 2kssA12 PRO 105 HD3 -0.02 0.19 0.22 -0.04 3.65 4.00 2kssA12 GLU 106 H -0.01 0.11 -0.03 -0.55 8.60 8.12 2kssA12 GLU 106 HA -0.01 0.26 0.66 -0.75 4.29 4.45 2kssA12 GLU 106 HB2 -0.01 0.01 0.06 -0.04 2.09 2.10 2kssA12 GLU 106 HB3 -0.01 0.03 0.04 -0.04 1.99 2.01 2kssA12 GLU 106 HG2 -0.01 0.06 -0.17 -0.04 2.34 2.19 2kssA12 GLU 106 HG3 -0.01 -0.03 -0.04 -0.04 2.34 2.22