============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 11 0.900 -3.745 -5.082 -6.764 -99.200 -91.000 PHE 20 1.000 -0.946 -2.246 1.872 -99.200 -91.000 PHE 22 1.000 -7.320 -10.017 2.390 -99.200 -91.000 HIS 23 0.900 -7.844 -2.982 -5.244 -99.200 -91.000 HIS 29 0.900 -0.114 2.347 3.391 -99.200 -91.000 HIS 33 0.900 1.976 7.157 1.980 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eoiA16 GLY 1 HA2 -0.00 -0.05 0.14 -0.51 4.01 3.60 2eoiA16 GLY 1 HA3 -0.00 -0.01 0.17 -0.51 4.01 3.65 2eoiA16 SER 2 H -0.00 0.09 0.11 -0.55 8.46 8.11 2eoiA16 SER 2 HA -0.00 0.19 0.84 -0.75 4.49 4.77 2eoiA16 SER 2 HB2 -0.00 -0.02 0.03 -0.04 3.95 3.92 2eoiA16 SER 2 HB3 -0.00 0.03 0.04 -0.04 3.93 3.95 2eoiA16 SER 3 H -0.00 0.16 0.18 -0.55 8.46 8.25 2eoiA16 SER 3 HA -0.01 0.13 0.54 -0.75 4.49 4.41 2eoiA16 SER 3 HB2 -0.01 -0.01 -0.04 -0.04 3.95 3.85 2eoiA16 SER 3 HB3 -0.01 -0.06 0.08 -0.04 3.93 3.91 2eoiA16 GLY 4 H -0.01 0.09 0.09 -0.55 8.43 8.06 2eoiA16 GLY 4 HA2 -0.01 0.02 0.30 -0.51 4.01 3.81 2eoiA16 GLY 4 HA3 -0.01 0.21 0.89 -0.51 4.01 4.60 2eoiA16 SER 5 H -0.01 0.16 0.20 -0.55 8.46 8.26 2eoiA16 SER 5 HA -0.01 0.18 0.79 -0.75 4.49 4.70 2eoiA16 SER 5 HB2 -0.01 0.05 -0.21 -0.04 3.95 3.74 2eoiA16 SER 5 HB3 -0.01 -0.03 -0.04 -0.04 3.93 3.82 2eoiA16 SER 6 H -0.01 0.18 0.14 -0.55 8.46 8.23 2eoiA16 SER 6 HA -0.01 0.14 0.83 -0.75 4.49 4.69 2eoiA16 SER 6 HB2 -0.01 0.02 -0.02 -0.04 3.95 3.89 2eoiA16 SER 6 HB3 -0.01 0.03 0.04 -0.04 3.93 3.95 2eoiA16 GLY 7 H -0.01 0.11 0.03 -0.55 8.43 8.02 2eoiA16 GLY 7 HA2 -0.01 0.23 0.89 -0.51 4.01 4.61 2eoiA16 GLY 7 HA3 -0.01 0.01 0.31 -0.51 4.01 3.81 2eoiA16 GLU 8 H -0.01 0.15 0.15 -0.55 8.60 8.34 2eoiA16 GLU 8 HA -0.01 0.18 0.97 -0.75 4.29 4.68 2eoiA16 GLU 8 HB2 -0.01 -0.04 0.14 -0.04 2.09 2.14 2eoiA16 GLU 8 HB3 -0.00 0.10 -0.02 -0.04 1.99 2.03 2eoiA16 GLU 8 HG2 0.00 0.05 0.03 -0.04 2.34 2.38 2eoiA16 GLU 8 HG3 -0.00 -0.03 -0.08 -0.04 2.34 2.18 2eoiA16 LYS 9 H -0.01 0.15 0.14 -0.55 8.42 8.15 2eoiA16 LYS 9 HA -0.02 0.08 0.52 -0.75 4.32 4.14 2eoiA16 LYS 9 HB2 -0.03 0.02 0.06 -0.04 1.87 1.88 2eoiA16 LYS 9 HB3 -0.03 -0.01 0.08 -0.04 1.79 1.79 2eoiA16 LYS 9 HG2 -0.07 -0.01 -0.06 -0.04 1.46 1.28 2eoiA16 LYS 9 HG3 -0.08 0.03 -0.18 -0.04 1.46 1.18 2eoiA16 LYS 9 HD2 -0.06 0.04 -0.01 -0.04 1.69 1.61 2eoiA16 LYS 9 HD3 -0.03 -0.01 0.05 -0.04 1.68 1.65 2eoiA16 LYS 9 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 2eoiA16 LYS 9 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.88 2eoiA16 LEU 10 H -0.03 0.23 0.19 -0.55 8.37 8.22 2eoiA16 LEU 10 HA 0.03 0.09 0.70 -0.75 4.35 4.41 2eoiA16 LEU 10 HB2 0.01 -0.03 -0.04 -0.04 1.64 1.55 2eoiA16 LEU 10 HB3 0.06 0.12 0.03 -0.04 1.64 1.80 2eoiA16 LEU 10 HG 0.01 0.15 -0.39 -0.04 1.64 1.36 2eoiA16 LEU 10 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.79 2eoiA16 LEU 10 HD23 0.05 -0.03 0.13 -0.04 0.89 1.01 2eoiA16 HIS 11 H 0.21 0.12 0.13 -0.55 8.41 8.33 2eoiA16 HIS 11 HA 0.02 0.06 0.45 -0.75 4.63 4.41 2eoiA16 HIS 11 HB2 0.09 -0.04 0.08 -0.04 3.26 3.36 2eoiA16 HIS 11 HB3 0.05 0.04 -0.00 -0.04 3.20 3.24 2eoiA16 HIS 11 HD2 0.04 0.02 0.07 -0.04 6.97 7.06 2eoiA16 HIS 11 HE1 -0.23 0.04 0.00 -0.04 7.75 7.51 2eoiA16 GLU 12 H 0.09 0.19 0.24 -0.55 8.60 8.58 2eoiA16 GLU 12 HA 0.31 0.25 0.86 -0.75 4.29 4.96 2eoiA16 GLU 12 HB2 0.09 -0.06 -0.53 -0.04 2.09 1.55 2eoiA16 GLU 12 HB3 0.07 0.03 -0.30 -0.04 1.99 1.74 2eoiA16 GLU 12 HG2 0.03 -0.10 -0.01 -0.04 2.34 2.22 2eoiA16 GLU 12 HG3 0.05 0.28 -0.25 -0.04 2.34 2.38 2eoiA16 CYS 13 H 0.21 0.48 0.17 -0.55 8.50 8.81 2eoiA16 CYS 13 HA 0.10 0.14 0.49 -0.75 4.58 4.56 2eoiA16 CYS 13 HB2 0.20 0.19 0.18 -0.04 2.97 3.50 2eoiA16 CYS 13 HB3 0.17 -0.35 0.13 -0.04 2.97 2.88 2eoiA16 SER 14 H 0.08 0.03 0.24 -0.55 8.46 8.25 2eoiA16 SER 14 HA 0.02 0.30 0.89 -0.75 4.49 4.95 2eoiA16 SER 14 HB2 0.02 0.06 0.01 -0.04 3.95 4.00 2eoiA16 SER 14 HB3 0.01 -0.04 0.10 -0.04 3.93 3.96 2eoiA16 GLU 15 H -0.02 -0.15 0.18 -0.55 8.60 8.06 2eoiA16 GLU 15 HA -0.10 0.26 0.68 -0.75 4.29 4.37 2eoiA16 GLU 15 HB2 -0.80 -0.13 0.17 -0.04 2.09 1.29 2eoiA16 GLU 15 HB3 -0.56 0.11 0.00 -0.04 1.99 1.51 2eoiA16 GLU 15 HG2 -0.13 -0.09 -0.02 -0.04 2.34 2.06 2eoiA16 GLU 15 HG3 -0.30 0.05 0.04 -0.04 2.34 2.09 2eoiA16 CYS 16 H 0.08 -0.12 0.06 -0.55 8.50 7.96 2eoiA16 CYS 16 HA 0.07 0.30 0.72 -0.75 4.58 4.92 2eoiA16 CYS 16 HB2 0.18 0.08 0.01 -0.04 2.97 3.20 2eoiA16 CYS 16 HB3 0.38 0.06 -0.00 -0.04 2.97 3.37 2eoiA16 ARG 17 H 0.08 -0.22 -0.40 -0.55 8.46 7.37 2eoiA16 ARG 17 HA 0.05 0.32 0.07 -0.75 4.34 4.03 2eoiA16 ARG 17 HB2 0.02 0.26 0.02 -0.04 1.90 2.15 2eoiA16 ARG 17 HB3 0.02 -0.02 0.09 -0.04 1.80 1.85 2eoiA16 ARG 17 HG2 0.02 -0.08 -0.70 -0.04 1.67 0.87 2eoiA16 ARG 17 HG3 0.01 0.02 -0.22 -0.04 1.67 1.44 2eoiA16 ARG 17 HD2 0.02 0.15 -0.04 -0.04 3.22 3.31 2eoiA16 ARG 17 HD3 0.01 0.09 -0.07 -0.04 3.22 3.21 2eoiA16 LYS 18 H 0.10 -0.14 -0.10 -0.55 8.42 7.73 2eoiA16 LYS 18 HA -0.07 0.22 0.71 -0.75 4.32 4.43 2eoiA16 LYS 18 HB2 -0.05 -0.04 -0.04 -0.04 1.87 1.70 2eoiA16 LYS 18 HB3 -0.22 -0.05 -0.00 -0.04 1.79 1.47 2eoiA16 LYS 18 HG2 -0.45 0.14 0.03 -0.04 1.46 1.13 2eoiA16 LYS 18 HG3 -0.15 0.05 0.02 -0.04 1.46 1.34 2eoiA16 LYS 18 HD2 -0.13 0.03 -0.01 -0.04 1.69 1.54 2eoiA16 LYS 18 HD3 -0.09 -0.05 -0.03 -0.04 1.68 1.47 2eoiA16 LYS 18 HE2 -0.90 -0.05 -0.06 -0.04 2.99 1.93 2eoiA16 LYS 18 HE3 -0.50 0.05 -0.01 -0.04 2.99 2.49 2eoiA16 THR 19 H -0.16 0.15 0.17 -0.55 8.28 7.89 2eoiA16 THR 19 HA 0.09 0.21 0.64 -0.75 4.39 4.58 2eoiA16 THR 19 HB -0.04 0.03 -0.01 -0.04 4.32 4.27 2eoiA16 THR 19 HG23 -0.02 0.02 -0.05 -0.04 1.22 1.14 2eoiA16 PHE 20 H 0.18 0.54 0.22 -0.55 8.34 8.73 2eoiA16 PHE 20 HA -0.07 0.13 0.74 -0.75 4.62 4.67 2eoiA16 PHE 20 HB2 0.03 0.04 -0.10 -0.04 3.15 3.07 2eoiA16 PHE 20 HB3 -0.01 -0.13 0.02 -0.04 3.06 2.90 2eoiA16 PHE 20 HD2 -0.02 0.02 -0.17 -0.04 7.28 7.07 2eoiA16 PHE 20 HE2 -0.12 -0.02 -0.07 -0.04 7.38 7.13 2eoiA16 PHE 20 HZ -1.07 -0.03 -0.06 -0.04 7.32 6.11 2eoiA16 SER 21 H -0.08 0.14 0.14 -0.55 8.46 8.11 2eoiA16 SER 21 HA -0.18 0.16 0.53 -0.75 4.49 4.24 2eoiA16 SER 21 HB2 -0.35 0.04 0.11 -0.04 3.95 3.71 2eoiA16 SER 21 HB3 -1.00 -0.05 0.12 -0.04 3.93 2.96 2eoiA16 PHE 22 H -0.11 0.06 0.01 -0.55 8.34 7.75 2eoiA16 PHE 22 HA 0.05 0.27 0.98 -0.75 4.62 5.17 2eoiA16 PHE 22 HB2 0.02 -0.10 0.10 -0.04 3.15 3.13 2eoiA16 PHE 22 HB3 -0.00 0.03 0.07 -0.04 3.06 3.11 2eoiA16 PHE 22 HD2 0.03 0.03 -0.02 -0.04 7.28 7.29 2eoiA16 PHE 22 HE2 0.02 0.05 -0.02 -0.04 7.38 7.39 2eoiA16 PHE 22 HZ 0.02 0.05 -0.02 -0.04 7.32 7.33 2eoiA16 HIS 23 H 0.15 0.28 0.12 -0.55 8.41 8.42 2eoiA16 HIS 23 HA -0.15 0.07 0.31 -0.75 4.63 4.11 2eoiA16 HIS 23 HB2 -0.97 0.06 0.12 -0.04 3.26 2.43 2eoiA16 HIS 23 HB3 -0.22 0.00 0.16 -0.04 3.20 3.09 2eoiA16 HIS 23 HD2 -0.16 -0.12 -0.03 -0.04 6.97 6.61 2eoiA16 HIS 23 HE1 -0.06 0.05 -0.04 -0.04 7.75 7.65 2eoiA16 SER 24 H -0.13 0.09 -0.24 -0.55 8.46 7.64 2eoiA16 SER 24 HA -0.45 0.08 0.30 -0.75 4.49 3.67 2eoiA16 SER 24 HB2 -0.17 0.01 0.07 -0.04 3.95 3.82 2eoiA16 SER 24 HB3 -0.06 -0.02 -0.02 -0.04 3.93 3.79 2eoiA16 GLN 25 H 0.05 0.18 -0.40 -0.55 8.47 7.75 2eoiA16 GLN 25 HA 0.00 0.07 0.39 -0.75 4.36 4.08 2eoiA16 GLN 25 HB2 0.17 0.16 0.21 -0.04 2.15 2.65 2eoiA16 GLN 25 HB3 0.21 0.02 -0.01 -0.04 2.02 2.20 2eoiA16 GLN 25 HG2 0.16 -0.02 0.02 -0.04 2.40 2.52 2eoiA16 GLN 25 HG3 0.29 -0.05 0.06 -0.04 2.39 2.65 2eoiA16 GLN 25 HE21 0.12 -0.01 -0.01 -0.04 6.97 7.03 2eoiA16 GLN 25 HE22 0.10 0.04 -0.00 -0.04 7.69 7.79 2eoiA16 LEU 26 H -0.25 0.29 -0.05 -0.55 8.37 7.81 2eoiA16 LEU 26 HA -1.91 -0.00 0.27 -0.75 4.35 1.96 2eoiA16 LEU 26 HB2 -0.52 0.04 -0.09 -0.04 1.64 1.03 2eoiA16 LEU 26 HB3 -0.12 0.13 0.10 -0.04 1.64 1.71 2eoiA16 LEU 26 HG -0.07 0.02 -0.35 -0.04 1.64 1.20 2eoiA16 LEU 26 HD13 -0.24 -0.05 -0.30 -0.04 0.93 0.30 2eoiA16 LEU 26 HD23 0.11 0.04 -0.26 -0.04 0.89 0.75 2eoiA16 VAL 27 H -0.09 0.44 -0.18 -0.55 8.24 7.86 2eoiA16 VAL 27 HA -0.00 -0.03 0.32 -0.75 4.13 3.66 2eoiA16 VAL 27 HB -0.09 0.15 0.05 -0.04 2.12 2.19 2eoiA16 VAL 27 HG13 0.01 -0.01 -0.02 -0.04 0.97 0.90 2eoiA16 VAL 27 HG23 0.04 -0.02 -0.02 -0.04 0.95 0.91 2eoiA16 ILE 28 H -0.09 0.42 -0.29 -0.55 8.25 7.74 2eoiA16 ILE 28 HA -0.03 -0.00 0.45 -0.75 4.18 3.84 2eoiA16 ILE 28 HB -0.01 0.11 0.19 -0.04 1.89 2.14 2eoiA16 ILE 28 HG12 -0.03 -0.06 0.05 -0.04 1.49 1.41 2eoiA16 ILE 28 HG13 -0.06 0.20 0.17 -0.04 1.21 1.48 2eoiA16 ILE 28 HG23 -0.00 -0.03 0.00 -0.04 0.93 0.85 2eoiA16 ILE 28 HD13 -0.02 -0.06 -0.05 -0.04 0.88 0.71 2eoiA16 HIS 29 H -0.05 0.56 -0.04 -0.55 8.41 8.33 2eoiA16 HIS 29 HA -0.00 0.01 0.45 -0.75 4.63 4.34 2eoiA16 HIS 29 HB2 0.12 -0.03 0.05 -0.04 3.26 3.37 2eoiA16 HIS 29 HB3 -0.35 0.16 0.22 -0.04 3.20 3.19 2eoiA16 HIS 29 HD2 0.17 -0.06 -0.17 -0.04 6.97 6.87 2eoiA16 HIS 29 HE1 0.08 0.05 -0.05 -0.04 7.75 7.80 2eoiA16 GLN 30 H 0.11 0.57 0.00 -0.55 8.47 8.61 2eoiA16 GLN 30 HA 0.33 -0.12 0.34 -0.75 4.36 4.16 2eoiA16 GLN 30 HB2 0.05 0.28 0.08 -0.04 2.15 2.52 2eoiA16 GLN 30 HB3 0.11 -0.05 0.08 -0.04 2.02 2.12 2eoiA16 GLN 30 HG2 0.16 -0.23 0.10 -0.04 2.40 2.38 2eoiA16 GLN 30 HG3 0.08 0.14 -0.02 -0.04 2.39 2.55 2eoiA16 GLN 30 HE21 0.05 -0.06 -0.06 -0.04 6.97 6.87 2eoiA16 GLN 30 HE22 0.05 0.04 -0.03 -0.04 7.69 7.70 2eoiA16 ARG 31 H -0.03 0.30 -0.99 -0.55 8.46 7.19 2eoiA16 ARG 31 HA -0.01 -0.03 0.41 -0.75 4.34 3.96 2eoiA16 ARG 31 HB2 -0.06 0.16 0.25 -0.04 1.90 2.22 2eoiA16 ARG 31 HB3 -0.03 -0.09 0.06 -0.04 1.80 1.70 2eoiA16 ARG 31 HG2 -0.01 -0.09 0.07 -0.04 1.67 1.60 2eoiA16 ARG 31 HG3 -0.02 0.12 0.13 -0.04 1.67 1.87 2eoiA16 ARG 31 HD2 -0.02 -0.08 0.09 -0.04 3.22 3.17 2eoiA16 ARG 31 HD3 -0.02 0.10 0.17 -0.04 3.22 3.42 2eoiA16 ILE 32 H -0.19 0.47 0.13 -0.55 8.25 8.11 2eoiA16 ILE 32 HA -0.13 -0.05 0.37 -0.75 4.18 3.61 2eoiA16 ILE 32 HB -0.24 -0.02 0.09 -0.04 1.89 1.67 2eoiA16 ILE 32 HG12 -0.90 0.16 -0.08 -0.04 1.49 0.62 2eoiA16 ILE 32 HG13 -0.86 0.04 -0.35 -0.04 1.21 -0.00 2eoiA16 ILE 32 HG23 -0.23 0.05 0.16 -0.04 0.93 0.88 2eoiA16 ILE 32 HD13 -0.69 -0.03 -0.05 -0.04 0.88 0.06 2eoiA16 HIS 33 H -0.20 0.23 -0.81 -0.55 8.41 7.08 2eoiA16 HIS 33 HA -0.03 0.05 0.48 -0.75 4.63 4.39 2eoiA16 HIS 33 HB2 -0.01 0.22 0.24 -0.04 3.26 3.67 2eoiA16 HIS 33 HB3 0.00 -0.01 0.01 -0.04 3.20 3.16 2eoiA16 HIS 33 HD2 0.07 -0.05 0.07 -0.04 6.97 7.01 2eoiA16 HIS 33 HE1 0.09 0.05 -0.08 -0.04 7.75 7.76 2eoiA16 THR 34 H 0.08 0.27 0.19 -0.55 8.28 8.28 2eoiA16 THR 34 HA 0.04 -0.01 0.36 -0.75 4.39 4.02 2eoiA16 THR 34 HB 0.02 -0.02 0.04 -0.04 4.32 4.31 2eoiA16 THR 34 HG23 0.04 -0.03 0.06 -0.04 1.22 1.24 2eoiA16 GLY 35 H -0.01 0.52 -0.26 -0.55 8.43 8.14 2eoiA16 GLY 35 HA2 -0.00 0.06 0.50 -0.51 4.01 4.06 2eoiA16 GLY 35 HA3 -0.01 -0.10 0.26 -0.51 4.01 3.64 2eoiA16 GLU 36 H -0.03 0.15 0.04 -0.55 8.60 8.21 2eoiA16 GLU 36 HA -0.02 -0.09 0.35 -0.75 4.29 3.78 2eoiA16 GLU 36 HB2 0.01 -0.14 0.23 -0.04 2.09 2.15 2eoiA16 GLU 36 HB3 -0.00 0.17 0.21 -0.04 1.99 2.32 2eoiA16 GLU 36 HG2 0.02 0.17 -0.89 -0.04 2.34 1.60 2eoiA16 GLU 36 HG3 0.01 -0.07 -0.02 -0.04 2.34 2.22 2eoiA16 ASN 37 H -0.01 -0.09 -0.73 -0.55 8.53 7.15 2eoiA16 ASN 37 HA -0.00 0.23 0.90 -0.75 4.76 5.13 2eoiA16 ASN 37 HB2 -0.00 -0.08 0.07 -0.04 2.88 2.83 2eoiA16 ASN 37 HB3 -0.00 0.19 0.03 -0.04 2.79 2.97 2eoiA16 ASN 37 HD21 -0.00 -0.01 0.07 -0.04 7.03 7.04 2eoiA16 ASN 37 HD22 -0.01 -0.04 0.04 -0.04 7.74 7.69 2eoiA16 PRO 38 HA -0.01 0.03 0.42 -0.51 4.44 4.37 2eoiA16 PRO 38 HB2 -0.00 0.00 0.12 -0.04 2.28 2.36 2eoiA16 PRO 38 HB3 -0.01 -0.01 0.06 -0.04 2.02 2.02 2eoiA16 PRO 38 HG2 -0.00 0.01 0.12 -0.04 2.03 2.12 2eoiA16 PRO 38 HG3 -0.00 0.02 0.04 -0.04 2.03 2.04 2eoiA16 PRO 38 HD2 -0.00 0.23 0.13 -0.04 3.68 3.99 2eoiA16 PRO 38 HD3 -0.01 0.03 -0.49 -0.04 3.65 3.14 2eoiA16 SER 39 H -0.00 0.40 0.38 -0.55 8.46 8.69 2eoiA16 SER 39 HA -0.00 0.07 0.49 -0.75 4.49 4.30 2eoiA16 SER 39 HB2 -0.00 0.09 -0.44 -0.04 3.95 3.55 2eoiA16 SER 39 HB3 -0.00 0.02 -0.13 -0.04 3.93 3.78 2eoiA16 GLY 40 H -0.00 0.12 -0.01 -0.55 8.43 7.98 2eoiA16 GLY 40 HA2 -0.00 0.12 0.50 -0.51 4.01 4.12 2eoiA16 GLY 40 HA3 -0.00 0.03 0.36 -0.51 4.01 3.88 2eoiA16 PRO 41 HA -0.00 0.05 0.46 -0.51 4.44 4.44 2eoiA16 PRO 41 HB2 -0.00 -0.02 -0.03 -0.04 2.28 2.19 2eoiA16 PRO 41 HB3 -0.00 0.04 0.08 -0.04 2.02 2.10 2eoiA16 PRO 41 HG2 -0.00 0.02 0.10 -0.04 2.03 2.11 2eoiA16 PRO 41 HG3 -0.00 0.06 0.06 -0.04 2.03 2.11 2eoiA16 PRO 41 HD2 -0.00 0.15 0.15 -0.04 3.68 3.94 2eoiA16 PRO 41 HD3 -0.00 0.10 0.07 -0.04 3.65 3.78 2eoiA16 SER 42 H -0.00 0.18 0.08 -0.55 8.46 8.17 2eoiA16 SER 42 HA -0.00 0.14 0.87 -0.75 4.49 4.74 2eoiA16 SER 42 HB2 -0.00 0.09 -0.09 -0.04 3.95 3.91 2eoiA16 SER 42 HB3 -0.00 0.01 0.14 -0.04 3.93 4.04 2eoiA16 SER 43 H -0.00 0.18 -0.03 -0.55 8.46 8.06 2eoiA16 SER 43 HA -0.00 0.11 0.46 -0.75 4.49 4.31 2eoiA16 SER 43 HB2 -0.00 -0.03 0.13 -0.04 3.95 4.01 2eoiA16 SER 43 HB3 -0.00 0.04 -0.03 -0.04 3.93 3.90 2eoiA16 GLY 44 H -0.00 0.06 -0.07 -0.55 8.43 7.87 2eoiA16 GLY 44 HA2 -0.00 0.06 0.12 -0.51 4.01 3.69 2eoiA16 GLY 44 HA3 -0.00 0.03 0.14 -0.51 4.01 3.67