============================================================================= 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 -3.348 -4.485 -7.225 -99.200 -91.000 PHE 20 1.000 -0.758 -2.040 1.775 -99.200 -91.000 PHE 22 1.000 -7.036 -10.446 1.250 -99.200 -91.000 HIS 23 0.900 -5.934 -2.564 -5.773 -99.200 -91.000 HIS 29 0.900 -0.092 2.441 3.033 -99.200 -91.000 HIS 33 0.900 1.716 7.104 2.260 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eoiA20 GLY 1 HA2 -0.00 -0.09 0.22 -0.51 4.01 3.63 2eoiA20 GLY 1 HA3 -0.00 -0.02 0.14 -0.51 4.01 3.62 2eoiA20 SER 2 H -0.00 0.09 0.10 -0.55 8.46 8.10 2eoiA20 SER 2 HA -0.00 0.16 0.81 -0.75 4.49 4.70 2eoiA20 SER 2 HB2 -0.00 0.02 0.03 -0.04 3.95 3.96 2eoiA20 SER 2 HB3 -0.00 -0.03 0.09 -0.04 3.93 3.95 2eoiA20 SER 3 H -0.00 0.24 0.16 -0.55 8.46 8.31 2eoiA20 SER 3 HA -0.00 0.12 0.82 -0.75 4.49 4.67 2eoiA20 SER 3 HB2 -0.00 0.06 -0.23 -0.04 3.95 3.73 2eoiA20 SER 3 HB3 -0.00 -0.00 0.04 -0.04 3.93 3.92 2eoiA20 GLY 4 H -0.00 0.19 -0.01 -0.55 8.43 8.06 2eoiA20 GLY 4 HA2 -0.00 0.04 0.45 -0.51 4.01 3.99 2eoiA20 GLY 4 HA3 -0.00 0.07 0.35 -0.51 4.01 3.92 2eoiA20 SER 5 H -0.00 0.23 0.11 -0.55 8.46 8.25 2eoiA20 SER 5 HA -0.00 0.15 0.89 -0.75 4.49 4.77 2eoiA20 SER 5 HB2 -0.01 0.08 0.05 -0.04 3.95 4.03 2eoiA20 SER 5 HB3 -0.01 -0.01 -0.13 -0.04 3.93 3.75 2eoiA20 SER 6 H -0.00 0.16 0.13 -0.55 8.46 8.20 2eoiA20 SER 6 HA 0.00 0.20 0.84 -0.75 4.49 4.77 2eoiA20 SER 6 HB2 0.00 0.01 -0.02 -0.04 3.95 3.91 2eoiA20 SER 6 HB3 0.00 0.03 0.01 -0.04 3.93 3.94 2eoiA20 GLY 7 H 0.01 0.19 0.08 -0.55 8.43 8.16 2eoiA20 GLY 7 HA2 0.01 0.03 0.32 -0.51 4.01 3.86 2eoiA20 GLY 7 HA3 0.00 0.17 0.86 -0.51 4.01 4.54 2eoiA20 GLU 8 H 0.00 0.24 -0.04 -0.55 8.60 8.26 2eoiA20 GLU 8 HA 0.03 0.08 0.77 -0.75 4.29 4.41 2eoiA20 GLU 8 HB2 0.01 -0.05 0.05 -0.04 2.09 2.07 2eoiA20 GLU 8 HB3 0.04 0.11 0.05 -0.04 1.99 2.14 2eoiA20 GLU 8 HG2 0.03 0.04 -0.31 -0.04 2.34 2.06 2eoiA20 GLU 8 HG3 0.05 -0.02 -0.01 -0.04 2.34 2.31 2eoiA20 LYS 9 H 0.02 0.09 0.06 -0.55 8.42 8.04 2eoiA20 LYS 9 HA -0.01 0.04 0.34 -0.75 4.32 3.93 2eoiA20 LYS 9 HB2 0.03 -0.02 0.03 -0.04 1.87 1.86 2eoiA20 LYS 9 HB3 -0.04 0.04 0.03 -0.04 1.79 1.79 2eoiA20 LYS 9 HG2 -0.00 0.02 0.02 -0.04 1.46 1.46 2eoiA20 LYS 9 HG3 0.01 -0.02 0.06 -0.04 1.46 1.48 2eoiA20 LYS 9 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 2eoiA20 LYS 9 HD3 -0.01 -0.00 -0.00 -0.04 1.68 1.62 2eoiA20 LYS 9 HE2 -0.04 0.01 0.02 -0.04 2.99 2.94 2eoiA20 LYS 9 HE3 -0.01 0.02 0.01 -0.04 2.99 2.96 2eoiA20 LEU 10 H -0.03 0.15 0.18 -0.55 8.37 8.12 2eoiA20 LEU 10 HA 0.05 0.22 0.93 -0.75 4.35 4.80 2eoiA20 LEU 10 HB2 -0.00 -0.07 -0.11 -0.04 1.64 1.42 2eoiA20 LEU 10 HB3 -0.02 0.12 -0.04 -0.04 1.64 1.66 2eoiA20 LEU 10 HG -0.03 -0.04 0.11 -0.04 1.64 1.64 2eoiA20 LEU 10 HD13 -0.04 -0.01 -0.07 -0.04 0.93 0.77 2eoiA20 LEU 10 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 2eoiA20 HIS 11 H 0.16 0.23 0.07 -0.55 8.41 8.33 2eoiA20 HIS 11 HA -0.02 0.14 0.75 -0.75 4.63 4.75 2eoiA20 HIS 11 HB2 -0.08 -0.07 0.12 -0.04 3.26 3.19 2eoiA20 HIS 11 HB3 -0.35 0.05 0.00 -0.04 3.20 2.85 2eoiA20 HIS 11 HD2 0.13 0.01 -0.09 -0.04 6.97 6.98 2eoiA20 HIS 11 HE1 0.22 0.03 -0.02 -0.04 7.75 7.94 2eoiA20 GLU 12 H -0.01 0.19 0.15 -0.55 8.60 8.39 2eoiA20 GLU 12 HA 0.17 0.26 0.77 -0.75 4.29 4.73 2eoiA20 GLU 12 HB2 0.03 -0.02 -0.38 -0.04 2.09 1.68 2eoiA20 GLU 12 HB3 0.01 -0.03 -0.12 -0.04 1.99 1.81 2eoiA20 GLU 12 HG2 0.00 -0.09 -0.02 -0.04 2.34 2.19 2eoiA20 GLU 12 HG3 0.02 0.26 -0.25 -0.04 2.34 2.33 2eoiA20 CYS 13 H 0.18 0.52 0.20 -0.55 8.50 8.84 2eoiA20 CYS 13 HA 0.08 0.15 0.52 -0.75 4.58 4.58 2eoiA20 CYS 13 HB2 0.28 0.22 0.17 -0.04 2.97 3.60 2eoiA20 CYS 13 HB3 0.18 -0.37 0.16 -0.04 2.97 2.91 2eoiA20 SER 14 H 0.08 0.12 0.21 -0.55 8.46 8.32 2eoiA20 SER 14 HA 0.03 0.28 0.84 -0.75 4.49 4.89 2eoiA20 SER 14 HB2 0.03 0.02 0.02 -0.04 3.95 3.98 2eoiA20 SER 14 HB3 0.02 0.02 0.01 -0.04 3.93 3.95 2eoiA20 GLU 15 H 0.05 -0.17 0.10 -0.55 8.60 8.03 2eoiA20 GLU 15 HA -0.09 0.30 0.82 -0.75 4.29 4.56 2eoiA20 GLU 15 HB2 -0.37 -0.13 0.13 -0.04 2.09 1.68 2eoiA20 GLU 15 HB3 -0.61 0.11 -0.00 -0.04 1.99 1.45 2eoiA20 GLU 15 HG2 -0.11 0.09 -0.07 -0.04 2.34 2.21 2eoiA20 GLU 15 HG3 -0.05 -0.09 0.02 -0.04 2.34 2.18 2eoiA20 CYS 16 H 0.11 -0.15 0.06 -0.55 8.50 7.99 2eoiA20 CYS 16 HA 0.03 0.33 0.81 -0.75 4.58 4.99 2eoiA20 CYS 16 HB2 0.12 0.07 0.03 -0.04 2.97 3.15 2eoiA20 CYS 16 HB3 0.22 0.07 -0.04 -0.04 2.97 3.18 2eoiA20 ARG 17 H 0.07 -0.20 -0.31 -0.55 8.46 7.46 2eoiA20 ARG 17 HA 0.04 0.37 0.19 -0.75 4.34 4.19 2eoiA20 ARG 17 HB2 0.01 0.26 0.02 -0.04 1.90 2.15 2eoiA20 ARG 17 HB3 0.00 -0.03 0.13 -0.04 1.80 1.86 2eoiA20 ARG 17 HG2 0.01 -0.06 -0.61 -0.04 1.67 0.97 2eoiA20 ARG 17 HG3 0.00 0.02 -0.18 -0.04 1.67 1.47 2eoiA20 ARG 17 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.15 2eoiA20 ARG 17 HD3 0.02 0.02 -0.09 -0.04 3.22 3.13 2eoiA20 LYS 18 H 0.08 -0.13 -0.07 -0.55 8.42 7.75 2eoiA20 LYS 18 HA -0.10 0.24 0.77 -0.75 4.32 4.48 2eoiA20 LYS 18 HB2 -0.10 -0.14 0.03 -0.04 1.87 1.61 2eoiA20 LYS 18 HB3 -0.53 0.14 -0.05 -0.04 1.79 1.30 2eoiA20 LYS 18 HG2 -0.14 0.04 0.00 -0.04 1.46 1.32 2eoiA20 LYS 18 HG3 -0.03 0.09 -0.20 -0.04 1.46 1.28 2eoiA20 LYS 18 HD2 0.01 0.04 -0.04 -0.04 1.69 1.66 2eoiA20 LYS 18 HD3 -0.05 -0.07 -0.04 -0.04 1.68 1.47 2eoiA20 LYS 18 HE2 -0.32 0.03 -0.01 -0.04 2.99 2.65 2eoiA20 LYS 18 HE3 -0.11 0.02 -0.01 -0.04 2.99 2.85 2eoiA20 THR 19 H -0.21 0.17 0.14 -0.55 8.28 7.83 2eoiA20 THR 19 HA 0.02 0.14 0.53 -0.75 4.39 4.32 2eoiA20 THR 19 HB -0.06 0.00 -0.07 -0.04 4.32 4.15 2eoiA20 THR 19 HG23 -0.06 0.02 -0.08 -0.04 1.22 1.06 2eoiA20 PHE 20 H 0.12 0.28 0.04 -0.55 8.34 8.23 2eoiA20 PHE 20 HA -0.08 0.13 0.81 -0.75 4.62 4.72 2eoiA20 PHE 20 HB2 -0.03 0.10 0.06 -0.04 3.15 3.24 2eoiA20 PHE 20 HB3 -0.02 -0.08 0.07 -0.04 3.06 2.98 2eoiA20 PHE 20 HD2 -0.06 0.07 -0.10 -0.04 7.28 7.15 2eoiA20 PHE 20 HE2 -0.17 -0.02 -0.06 -0.04 7.38 7.08 2eoiA20 PHE 20 HZ -1.45 -0.04 -0.06 -0.04 7.32 5.72 2eoiA20 SER 21 H -0.07 0.18 0.12 -0.55 8.46 8.14 2eoiA20 SER 21 HA -0.31 0.09 0.35 -0.75 4.49 3.87 2eoiA20 SER 21 HB2 -0.30 -0.06 0.14 -0.04 3.95 3.69 2eoiA20 SER 21 HB3 -1.21 0.04 0.02 -0.04 3.93 2.74 2eoiA20 PHE 22 H 0.03 0.06 -0.24 -0.55 8.34 7.63 2eoiA20 PHE 22 HA 0.09 0.27 0.90 -0.75 4.62 5.13 2eoiA20 PHE 22 HB2 0.06 -0.10 -0.02 -0.04 3.15 3.05 2eoiA20 PHE 22 HB3 0.05 -0.01 0.10 -0.04 3.06 3.15 2eoiA20 PHE 22 HD2 0.05 -0.01 -0.00 -0.04 7.28 7.28 2eoiA20 PHE 22 HE2 0.03 0.03 -0.02 -0.04 7.38 7.38 2eoiA20 PHE 22 HZ 0.02 0.03 -0.02 -0.04 7.32 7.31 2eoiA20 HIS 23 H 0.26 0.24 0.16 -0.55 8.41 8.52 2eoiA20 HIS 23 HA -0.03 0.12 0.43 -0.75 4.63 4.39 2eoiA20 HIS 23 HB2 -0.30 0.07 0.15 -0.04 3.26 3.14 2eoiA20 HIS 23 HB3 -0.14 -0.02 0.12 -0.04 3.20 3.12 2eoiA20 HIS 23 HD2 -0.14 -0.09 -0.29 -0.04 6.97 6.40 2eoiA20 HIS 23 HE1 -0.13 0.05 -0.02 -0.04 7.75 7.60 2eoiA20 SER 24 H 0.13 0.11 -0.08 -0.55 8.46 8.08 2eoiA20 SER 24 HA 0.04 0.08 0.29 -0.75 4.49 4.14 2eoiA20 SER 24 HB2 0.00 0.04 0.08 -0.04 3.95 4.03 2eoiA20 SER 24 HB3 0.07 -0.06 -0.00 -0.04 3.93 3.89 2eoiA20 GLN 25 H 0.13 0.08 -0.57 -0.55 8.47 7.56 2eoiA20 GLN 25 HA 0.04 0.06 0.38 -0.75 4.36 4.08 2eoiA20 GLN 25 HB2 0.17 0.16 0.14 -0.04 2.15 2.59 2eoiA20 GLN 25 HB3 0.18 0.02 -0.02 -0.04 2.02 2.16 2eoiA20 GLN 25 HG2 0.16 -0.03 -0.01 -0.04 2.40 2.48 2eoiA20 GLN 25 HG3 0.24 -0.05 0.03 -0.04 2.39 2.57 2eoiA20 GLN 25 HE21 0.08 -0.01 -0.02 -0.04 6.97 6.98 2eoiA20 GLN 25 HE22 0.09 0.04 -0.01 -0.04 7.69 7.77 2eoiA20 LEU 26 H -0.24 0.30 0.03 -0.55 8.37 7.92 2eoiA20 LEU 26 HA -1.46 -0.03 0.33 -0.75 4.35 2.43 2eoiA20 LEU 26 HB2 -0.51 0.11 0.07 -0.04 1.64 1.26 2eoiA20 LEU 26 HB3 -0.36 0.14 0.21 -0.04 1.64 1.60 2eoiA20 LEU 26 HG -0.20 0.00 -0.27 -0.04 1.64 1.14 2eoiA20 LEU 26 HD13 -0.20 -0.04 -0.12 -0.04 0.93 0.54 2eoiA20 LEU 26 HD23 -0.31 0.02 -0.21 -0.04 0.89 0.35 2eoiA20 VAL 27 H -0.05 0.35 -0.18 -0.55 8.24 7.81 2eoiA20 VAL 27 HA -0.01 -0.03 0.32 -0.75 4.13 3.66 2eoiA20 VAL 27 HB 0.01 0.15 0.05 -0.04 2.12 2.29 2eoiA20 VAL 27 HG13 0.01 -0.00 -0.04 -0.04 0.97 0.89 2eoiA20 VAL 27 HG23 0.13 -0.03 -0.03 -0.04 0.95 0.98 2eoiA20 ILE 28 H -0.04 0.40 -0.27 -0.55 8.25 7.79 2eoiA20 ILE 28 HA -0.02 0.01 0.44 -0.75 4.18 3.86 2eoiA20 ILE 28 HB 0.00 0.12 0.18 -0.04 1.89 2.15 2eoiA20 ILE 28 HG12 0.00 -0.05 0.04 -0.04 1.49 1.44 2eoiA20 ILE 28 HG13 -0.00 0.11 0.12 -0.04 1.21 1.40 2eoiA20 ILE 28 HG23 0.01 -0.03 -0.01 -0.04 0.93 0.86 2eoiA20 ILE 28 HD13 0.02 -0.03 -0.07 -0.04 0.88 0.76 2eoiA20 HIS 29 H -0.07 0.59 -0.05 -0.55 8.41 8.33 2eoiA20 HIS 29 HA -0.04 0.02 0.49 -0.75 4.63 4.35 2eoiA20 HIS 29 HB2 0.05 -0.04 0.04 -0.04 3.26 3.27 2eoiA20 HIS 29 HB3 -0.48 0.14 0.23 -0.04 3.20 3.04 2eoiA20 HIS 29 HD2 0.10 -0.06 -0.08 -0.04 6.97 6.88 2eoiA20 HIS 29 HE1 0.13 0.04 -0.06 -0.04 7.75 7.82 2eoiA20 GLN 30 H 0.02 0.61 0.04 -0.55 8.47 8.59 2eoiA20 GLN 30 HA 0.13 -0.11 0.31 -0.75 4.36 3.94 2eoiA20 GLN 30 HB2 0.01 0.24 0.05 -0.04 2.15 2.42 2eoiA20 GLN 30 HB3 0.06 -0.03 0.06 -0.04 2.02 2.08 2eoiA20 GLN 30 HG2 0.12 -0.18 0.06 -0.04 2.40 2.37 2eoiA20 GLN 30 HG3 0.06 0.09 -0.03 -0.04 2.39 2.47 2eoiA20 GLN 30 HE21 0.04 -0.15 0.01 -0.04 6.97 6.83 2eoiA20 GLN 30 HE22 0.04 0.04 -0.03 -0.04 7.69 7.69 2eoiA20 ARG 31 H -0.09 0.21 -1.17 -0.55 8.46 6.86 2eoiA20 ARG 31 HA -0.04 0.02 0.35 -0.75 4.34 3.92 2eoiA20 ARG 31 HB2 -0.07 0.21 0.19 -0.04 1.90 2.19 2eoiA20 ARG 31 HB3 -0.05 -0.05 -0.03 -0.04 1.80 1.63 2eoiA20 ARG 31 HG2 -0.02 -0.06 0.02 -0.04 1.67 1.57 2eoiA20 ARG 31 HG3 -0.03 0.13 0.07 -0.04 1.67 1.81 2eoiA20 ARG 31 HD2 -0.02 0.15 0.20 -0.04 3.22 3.50 2eoiA20 ARG 31 HD3 -0.02 -0.06 0.04 -0.04 3.22 3.14 2eoiA20 ILE 32 H -0.22 0.38 0.09 -0.55 8.25 7.95 2eoiA20 ILE 32 HA -0.13 -0.02 0.29 -0.75 4.18 3.56 2eoiA20 ILE 32 HB -0.21 -0.04 0.06 -0.04 1.89 1.66 2eoiA20 ILE 32 HG12 -1.11 0.18 -0.08 -0.04 1.49 0.45 2eoiA20 ILE 32 HG13 -0.96 0.05 -0.40 -0.04 1.21 -0.15 2eoiA20 ILE 32 HG23 -0.18 0.05 0.15 -0.04 0.93 0.90 2eoiA20 ILE 32 HD13 -0.47 -0.03 -0.07 -0.04 0.88 0.27 2eoiA20 HIS 33 H -0.35 0.16 -0.88 -0.55 8.41 6.80 2eoiA20 HIS 33 HA -0.04 0.04 0.54 -0.75 4.63 4.41 2eoiA20 HIS 33 HB2 -0.05 0.20 0.15 -0.04 3.26 3.52 2eoiA20 HIS 33 HB3 -0.02 -0.03 0.02 -0.04 3.20 3.12 2eoiA20 HIS 33 HD2 -0.08 -0.05 0.02 -0.04 6.97 6.82 2eoiA20 HIS 33 HE1 0.07 0.02 -0.10 -0.04 7.75 7.70 2eoiA20 THR 34 H 0.03 0.35 0.16 -0.55 8.28 8.27 2eoiA20 THR 34 HA 0.03 0.07 0.59 -0.75 4.39 4.32 2eoiA20 THR 34 HB 0.01 -0.04 0.22 -0.04 4.32 4.47 2eoiA20 THR 34 HG23 0.03 0.00 0.04 -0.04 1.22 1.25 2eoiA20 GLY 35 H 0.00 0.40 -0.83 -0.55 8.43 7.46 2eoiA20 GLY 35 HA2 -0.01 0.13 0.70 -0.51 4.01 4.33 2eoiA20 GLY 35 HA3 -0.02 -0.02 0.22 -0.51 4.01 3.69 2eoiA20 GLU 36 H -0.01 0.16 0.05 -0.55 8.60 8.26 2eoiA20 GLU 36 HA 0.00 0.19 0.93 -0.75 4.29 4.66 2eoiA20 GLU 36 HB2 -0.00 -0.02 0.18 -0.04 2.09 2.21 2eoiA20 GLU 36 HB3 -0.00 -0.00 0.04 -0.04 1.99 1.98 2eoiA20 GLU 36 HG2 -0.00 0.11 -0.14 -0.04 2.34 2.27 2eoiA20 GLU 36 HG3 -0.00 -0.03 -0.13 -0.04 2.34 2.13 2eoiA20 ASN 37 H 0.00 0.26 -0.06 -0.55 8.53 8.19 2eoiA20 ASN 37 HA 0.00 0.21 0.93 -0.75 4.76 5.16 2eoiA20 ASN 37 HB2 0.01 -0.03 0.03 -0.04 2.88 2.85 2eoiA20 ASN 37 HB3 0.01 0.06 -0.08 -0.04 2.79 2.74 2eoiA20 ASN 37 HD21 0.02 0.01 -0.01 -0.04 7.03 7.01 2eoiA20 ASN 37 HD22 0.02 0.03 -0.00 -0.04 7.74 7.75 2eoiA20 PRO 38 HA 0.00 0.12 0.41 -0.51 4.44 4.46 2eoiA20 PRO 38 HB2 0.00 0.03 0.07 -0.04 2.28 2.34 2eoiA20 PRO 38 HB3 0.00 0.01 0.08 -0.04 2.02 2.07 2eoiA20 PRO 38 HG2 0.00 0.04 -0.04 -0.04 2.03 1.99 2eoiA20 PRO 38 HG3 0.00 0.03 -0.00 -0.04 2.03 2.02 2eoiA20 PRO 38 HD2 0.00 0.20 0.08 -0.04 3.68 3.91 2eoiA20 PRO 38 HD3 0.00 0.06 -0.37 -0.04 3.65 3.30 2eoiA20 SER 39 H 0.00 0.02 -0.87 -0.55 8.46 7.07 2eoiA20 SER 39 HA 0.00 0.21 0.84 -0.75 4.49 4.79 2eoiA20 SER 39 HB2 0.00 -0.01 0.06 -0.04 3.95 3.97 2eoiA20 SER 39 HB3 0.00 0.00 0.16 -0.04 3.93 4.06 2eoiA20 GLY 40 H 0.00 0.26 -0.29 -0.55 8.43 7.86 2eoiA20 GLY 40 HA2 0.01 0.20 0.91 -0.51 4.01 4.62 2eoiA20 GLY 40 HA3 0.01 0.05 0.22 -0.51 4.01 3.78 2eoiA20 PRO 41 HA 0.00 0.05 0.42 -0.51 4.44 4.40 2eoiA20 PRO 41 HB2 0.00 0.01 0.16 -0.04 2.28 2.41 2eoiA20 PRO 41 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 2eoiA20 PRO 41 HG2 0.00 0.03 0.15 -0.04 2.03 2.18 2eoiA20 PRO 41 HG3 0.00 0.02 0.11 -0.04 2.03 2.12 2eoiA20 PRO 41 HD2 0.01 0.10 0.19 -0.04 3.68 3.94 2eoiA20 PRO 41 HD3 0.01 0.15 0.17 -0.04 3.65 3.93 2eoiA20 SER 42 H 0.00 0.43 0.34 -0.55 8.46 8.68 2eoiA20 SER 42 HA 0.00 -0.00 0.50 -0.75 4.49 4.23 2eoiA20 SER 42 HB2 0.00 0.06 0.02 -0.04 3.95 3.99 2eoiA20 SER 42 HB3 0.00 0.12 -0.11 -0.04 3.93 3.90 2eoiA20 SER 43 H 0.00 0.11 0.14 -0.55 8.46 8.16 2eoiA20 SER 43 HA 0.00 0.10 0.70 -0.75 4.49 4.54 2eoiA20 SER 43 HB2 0.00 0.01 0.11 -0.04 3.95 4.03 2eoiA20 SER 43 HB3 0.00 -0.01 0.04 -0.04 3.93 3.92 2eoiA20 GLY 44 H 0.00 0.05 0.09 -0.55 8.43 8.02 2eoiA20 GLY 44 HA2 0.00 0.16 0.23 -0.51 4.01 3.89 2eoiA20 GLY 44 HA3 0.00 0.03 0.21 -0.51 4.01 3.74