============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 13 1.000 10.812 -1.529 -7.280 -99.200 -91.000 PHE 22 1.000 5.580 -2.920 -1.216 -99.200 -91.000 HIS 29 0.900 4.890 -6.482 -10.100 -99.200 -91.000 HIS 31 0.900 0.781 -4.180 -0.752 -99.200 -91.000 HIS 35 0.900 -4.353 -3.018 -2.791 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2en1A20 GLY 1 HA2 -0.00 -0.03 0.19 -0.51 4.01 3.66 2en1A20 GLY 1 HA3 -0.00 -0.07 0.18 -0.51 4.01 3.60 2en1A20 SER 2 H -0.00 0.15 0.08 -0.55 8.46 8.14 2en1A20 SER 2 HA -0.00 0.18 0.91 -0.75 4.49 4.82 2en1A20 SER 2 HB2 -0.00 0.02 0.02 -0.04 3.95 3.95 2en1A20 SER 2 HB3 -0.00 -0.09 0.13 -0.04 3.93 3.93 2en1A20 SER 3 H -0.00 0.11 0.14 -0.55 8.46 8.16 2en1A20 SER 3 HA -0.00 0.02 0.35 -0.75 4.49 4.10 2en1A20 SER 3 HB2 -0.00 -0.08 -0.15 -0.04 3.95 3.68 2en1A20 SER 3 HB3 -0.00 0.16 0.19 -0.04 3.93 4.24 2en1A20 GLY 4 H -0.01 -0.04 -0.23 -0.55 8.43 7.61 2en1A20 GLY 4 HA2 -0.01 0.24 0.62 -0.51 4.01 4.35 2en1A20 GLY 4 HA3 -0.01 0.02 0.18 -0.51 4.01 3.70 2en1A20 SER 5 H -0.01 0.19 -0.01 -0.55 8.46 8.09 2en1A20 SER 5 HA -0.01 0.20 0.88 -0.75 4.49 4.81 2en1A20 SER 5 HB2 -0.01 0.01 0.17 -0.04 3.95 4.08 2en1A20 SER 5 HB3 -0.01 -0.01 0.11 -0.04 3.93 3.98 2en1A20 SER 6 H -0.01 0.26 -0.23 -0.55 8.46 7.93 2en1A20 SER 6 HA -0.01 0.20 0.86 -0.75 4.49 4.79 2en1A20 SER 6 HB2 -0.01 0.02 -0.14 -0.04 3.95 3.77 2en1A20 SER 6 HB3 -0.01 -0.00 0.10 -0.04 3.93 3.97 2en1A20 GLY 7 H -0.01 0.12 -0.03 -0.55 8.43 7.96 2en1A20 GLY 7 HA2 -0.00 0.23 0.95 -0.51 4.01 4.68 2en1A20 GLY 7 HA3 -0.00 0.02 0.25 -0.51 4.01 3.77 2en1A20 SER 8 H -0.00 0.08 0.09 -0.55 8.46 8.08 2en1A20 SER 8 HA -0.00 0.07 0.58 -0.75 4.49 4.39 2en1A20 SER 8 HB2 -0.00 0.13 -0.06 -0.04 3.95 3.98 2en1A20 SER 8 HB3 -0.00 -0.03 0.00 -0.04 3.93 3.86 2en1A20 GLY 9 H -0.00 0.11 -0.00 -0.55 8.43 8.00 2en1A20 GLY 9 HA2 0.01 -0.03 0.40 -0.51 4.01 3.88 2en1A20 GLY 9 HA3 0.00 0.23 0.92 -0.51 4.01 4.65 2en1A20 GLU 10 H 0.01 0.18 0.18 -0.55 8.60 8.41 2en1A20 GLU 10 HA -0.00 0.23 0.86 -0.75 4.29 4.63 2en1A20 GLU 10 HB2 -0.00 -0.03 -0.02 -0.04 2.09 2.00 2en1A20 GLU 10 HB3 -0.00 0.06 -0.03 -0.04 1.99 1.98 2en1A20 GLU 10 HG2 -0.01 0.10 -0.11 -0.04 2.34 2.29 2en1A20 GLU 10 HG3 -0.00 -0.17 -0.46 -0.04 2.34 1.67 2en1A20 LYS 11 H 0.01 0.22 0.09 -0.55 8.42 8.18 2en1A20 LYS 11 HA 0.08 0.21 0.95 -0.75 4.32 4.80 2en1A20 LYS 11 HB2 0.02 0.03 0.08 -0.04 1.87 1.96 2en1A20 LYS 11 HB3 0.13 0.09 -0.00 -0.04 1.79 1.97 2en1A20 LYS 11 HG2 0.09 -0.14 -0.64 -0.04 1.46 0.73 2en1A20 LYS 11 HG3 0.03 0.03 -0.40 -0.04 1.46 1.08 2en1A20 LYS 11 HD2 -0.09 -0.08 -0.42 -0.04 1.69 1.06 2en1A20 LYS 11 HD3 -0.05 -0.05 -0.26 -0.04 1.68 1.28 2en1A20 LYS 11 HE2 -0.08 0.04 -0.10 -0.04 2.99 2.81 2en1A20 LYS 11 HE3 -0.02 0.01 -0.17 -0.04 2.99 2.77 2en1A20 PRO 12 HA -0.11 0.09 0.39 -0.51 4.44 4.30 2en1A20 PRO 12 HB2 -0.54 -0.01 0.01 -0.04 2.28 1.70 2en1A20 PRO 12 HB3 -0.15 0.02 0.09 -0.04 2.02 1.94 2en1A20 PRO 12 HG2 -0.14 -0.00 0.01 -0.04 2.03 1.86 2en1A20 PRO 12 HG3 -0.01 0.05 0.10 -0.04 2.03 2.12 2en1A20 PRO 12 HD2 0.20 0.11 0.35 -0.04 3.68 4.29 2en1A20 PRO 12 HD3 0.04 0.20 0.19 -0.04 3.65 4.04 2en1A20 PHE 13 H 0.23 0.23 -0.27 -0.55 8.34 7.97 2en1A20 PHE 13 HA 0.09 0.17 0.86 -0.75 4.62 4.99 2en1A20 PHE 13 HB2 0.22 0.07 0.04 -0.04 3.15 3.44 2en1A20 PHE 13 HB3 0.18 -0.07 -0.07 -0.04 3.06 3.06 2en1A20 PHE 13 HD2 0.09 0.15 -0.16 -0.04 7.28 7.32 2en1A20 PHE 13 HE2 0.03 0.13 -0.08 -0.04 7.38 7.42 2en1A20 PHE 13 HZ 0.01 0.03 -0.01 -0.04 7.32 7.32 2en1A20 LYS 14 H 0.21 0.21 0.11 -0.55 8.42 8.39 2en1A20 LYS 14 HA 0.16 0.24 0.85 -0.75 4.32 4.83 2en1A20 LYS 14 HB2 0.06 0.07 -0.18 -0.04 1.87 1.77 2en1A20 LYS 14 HB3 0.06 -0.07 -0.00 -0.04 1.79 1.74 2en1A20 LYS 14 HG2 0.06 -0.15 -0.49 -0.04 1.46 0.84 2en1A20 LYS 14 HG3 0.03 0.31 -0.08 -0.04 1.46 1.68 2en1A20 LYS 14 HD2 0.02 -0.01 -0.07 -0.04 1.69 1.58 2en1A20 LYS 14 HD3 0.03 -0.09 -0.12 -0.04 1.68 1.45 2en1A20 LYS 14 HE2 0.02 -0.05 -0.09 -0.04 2.99 2.83 2en1A20 LYS 14 HE3 0.01 0.11 -0.00 -0.04 2.99 3.07 2en1A20 CYS 15 H 0.22 0.37 -0.22 -0.55 8.50 8.32 2en1A20 CYS 15 HA 0.17 0.08 0.51 -0.75 4.58 4.59 2en1A20 CYS 15 HB2 0.53 0.07 0.04 -0.04 2.97 3.58 2en1A20 CYS 15 HB3 0.27 -0.30 0.27 -0.04 2.97 3.17 2en1A20 GLU 16 H 0.05 0.27 0.27 -0.55 8.60 8.64 2en1A20 GLU 16 HA 0.02 0.13 0.26 -0.75 4.29 3.94 2en1A20 GLU 16 HB2 -0.01 -0.04 0.05 -0.04 2.09 2.05 2en1A20 GLU 16 HB3 -0.01 0.06 0.04 -0.04 1.99 2.05 2en1A20 GLU 16 HG2 0.02 0.04 0.03 -0.04 2.34 2.39 2en1A20 GLU 16 HG3 0.03 0.01 0.15 -0.04 2.34 2.48 2en1A20 GLU 17 H -0.06 -0.08 -0.40 -0.55 8.60 7.51 2en1A20 GLU 17 HA -0.21 0.11 0.35 -0.75 4.29 3.79 2en1A20 GLU 17 HB2 -0.69 -0.14 0.05 -0.04 2.09 1.27 2en1A20 GLU 17 HB3 -1.22 0.11 0.02 -0.04 1.99 0.86 2en1A20 GLU 17 HG2 -0.18 0.05 0.02 -0.04 2.34 2.19 2en1A20 GLU 17 HG3 -0.12 -0.14 0.05 -0.04 2.34 2.09 2en1A20 CYS 18 H -0.00 -0.12 -0.11 -0.55 8.50 7.72 2en1A20 CYS 18 HA 0.05 0.28 0.92 -0.75 4.58 5.07 2en1A20 CYS 18 HB2 0.16 0.05 0.00 -0.04 2.97 3.15 2en1A20 CYS 18 HB3 0.37 0.03 -0.05 -0.04 2.97 3.28 2en1A20 GLY 19 H 0.09 -0.04 0.26 -0.55 8.43 8.19 2en1A20 GLY 19 HA2 0.04 0.03 0.20 -0.51 4.01 3.77 2en1A20 GLY 19 HA3 0.03 0.21 0.91 -0.51 4.01 4.65 2en1A20 LYS 20 H 0.10 -0.16 0.20 -0.55 8.42 8.01 2en1A20 LYS 20 HA -0.12 0.19 0.42 -0.75 4.32 4.06 2en1A20 LYS 20 HB2 0.05 -0.12 0.16 -0.04 1.87 1.92 2en1A20 LYS 20 HB3 -0.53 0.02 0.15 -0.04 1.79 1.38 2en1A20 LYS 20 HG2 -0.15 0.09 0.05 -0.04 1.46 1.41 2en1A20 LYS 20 HG3 0.00 -0.01 0.03 -0.04 1.46 1.44 2en1A20 LYS 20 HD2 -0.78 -0.01 0.01 -0.04 1.69 0.86 2en1A20 LYS 20 HD3 -0.55 0.01 0.05 -0.04 1.68 1.15 2en1A20 LYS 20 HE2 -0.11 0.01 0.02 -0.04 2.99 2.86 2en1A20 LYS 20 HE3 -0.14 0.03 0.02 -0.04 2.99 2.86 2en1A20 ARG 21 H -0.62 0.24 0.23 -0.55 8.46 7.75 2en1A20 ARG 21 HA -0.00 0.24 0.82 -0.75 4.34 4.64 2en1A20 ARG 21 HB2 -0.17 -0.06 0.02 -0.04 1.90 1.65 2en1A20 ARG 21 HB3 -0.04 0.01 0.13 -0.04 1.80 1.86 2en1A20 ARG 21 HG2 -0.01 0.17 0.03 -0.04 1.67 1.82 2en1A20 ARG 21 HG3 -0.07 -0.00 -0.33 -0.04 1.67 1.23 2en1A20 ARG 21 HD2 -0.03 -0.11 0.01 -0.04 3.22 3.05 2en1A20 ARG 21 HD3 -0.00 0.09 0.01 -0.04 3.22 3.28 2en1A20 PHE 22 H 0.24 0.65 0.22 -0.55 8.34 8.90 2en1A20 PHE 22 HA 0.02 0.16 0.70 -0.75 4.62 4.75 2en1A20 PHE 22 HB2 -0.02 0.05 0.00 -0.04 3.15 3.14 2en1A20 PHE 22 HB3 -0.04 -0.09 0.13 -0.04 3.06 3.01 2en1A20 PHE 22 HD2 0.02 -0.02 -0.24 -0.04 7.28 7.00 2en1A20 PHE 22 HE2 -0.06 -0.02 -0.13 -0.04 7.38 7.13 2en1A20 PHE 22 HZ -0.87 0.01 -0.04 -0.04 7.32 6.38 2en1A20 THR 23 H 0.15 0.19 0.17 -0.55 8.28 8.25 2en1A20 THR 23 HA 0.22 0.15 0.63 -0.75 4.39 4.64 2en1A20 THR 23 HB 0.08 0.05 0.11 -0.04 4.32 4.52 2en1A20 THR 23 HG23 0.06 0.00 -0.01 -0.04 1.22 1.23 2en1A20 GLN 24 H 0.01 0.04 -0.17 -0.55 8.47 7.81 2en1A20 GLN 24 HA -0.30 0.27 0.78 -0.75 4.36 4.37 2en1A20 GLN 24 HB2 -0.08 -0.01 -0.03 -0.04 2.15 1.99 2en1A20 GLN 24 HB3 -0.20 -0.15 -0.00 -0.04 2.02 1.63 2en1A20 GLN 24 HG2 0.01 0.12 -0.20 -0.04 2.40 2.29 2en1A20 GLN 24 HG3 -0.03 0.03 -0.01 -0.04 2.39 2.33 2en1A20 GLN 24 HE21 0.10 0.00 0.09 -0.04 6.97 7.12 2en1A20 GLN 24 HE22 0.08 0.07 0.08 -0.04 7.69 7.87 2en1A20 ASN 25 H -0.76 0.26 0.13 -0.55 8.53 7.62 2en1A20 ASN 25 HA -0.85 0.10 0.45 -0.75 4.76 3.71 2en1A20 ASN 25 HB2 -0.26 0.06 0.03 -0.04 2.88 2.67 2en1A20 ASN 25 HB3 -0.16 0.10 0.11 -0.04 2.79 2.79 2en1A20 ASN 25 HD21 -0.12 0.03 0.14 -0.04 7.03 7.04 2en1A20 ASN 25 HD22 -0.09 0.09 0.08 -0.04 7.74 7.77 2en1A20 SER 26 H -0.26 0.14 -0.01 -0.55 8.46 7.78 2en1A20 SER 26 HA -0.14 0.11 0.28 -0.75 4.49 3.99 2en1A20 SER 26 HB2 -0.11 0.06 0.08 -0.04 3.95 3.94 2en1A20 SER 26 HB3 -0.12 -0.06 0.02 -0.04 3.93 3.73 2en1A20 GLN 27 H -0.23 0.00 -0.70 -0.55 8.47 7.00 2en1A20 GLN 27 HA -0.14 0.14 0.39 -0.75 4.36 3.99 2en1A20 GLN 27 HB2 -0.09 0.06 0.10 -0.04 2.15 2.18 2en1A20 GLN 27 HB3 0.10 0.07 -0.01 -0.04 2.02 2.15 2en1A20 GLN 27 HG2 -0.01 0.08 -0.03 -0.04 2.40 2.41 2en1A20 GLN 27 HG3 -0.06 -0.09 -0.03 -0.04 2.39 2.17 2en1A20 GLN 27 HE21 0.07 0.04 0.02 -0.04 6.97 7.06 2en1A20 GLN 27 HE22 0.05 0.05 -0.00 -0.04 7.69 7.75 2en1A20 LEU 28 H -0.52 0.33 -0.02 -0.55 8.37 7.61 2en1A20 LEU 28 HA -1.92 0.04 0.35 -0.75 4.35 2.06 2en1A20 LEU 28 HB2 -0.04 -0.01 -0.04 -0.04 1.64 1.51 2en1A20 LEU 28 HB3 -0.11 0.06 0.17 -0.04 1.64 1.71 2en1A20 LEU 28 HG 0.01 0.04 -0.31 -0.04 1.64 1.34 2en1A20 LEU 28 HD13 0.25 -0.04 -0.15 -0.04 0.93 0.96 2en1A20 LEU 28 HD23 0.29 0.00 -0.21 -0.04 0.89 0.94 2en1A20 HIS 29 H -0.02 0.71 -0.01 -0.55 8.41 8.54 2en1A20 HIS 29 HA -0.07 0.01 0.36 -0.75 4.63 4.18 2en1A20 HIS 29 HB2 -0.12 0.04 -0.07 -0.04 3.26 3.08 2en1A20 HIS 29 HB3 -0.07 0.04 -0.06 -0.04 3.20 3.07 2en1A20 HIS 29 HD2 -0.03 -0.06 -0.00 -0.04 6.97 6.83 2en1A20 HIS 29 HE1 0.01 0.03 -0.02 -0.04 7.75 7.73 2en1A20 SER 30 H -0.12 0.24 -0.70 -0.55 8.46 7.34 2en1A20 SER 30 HA -0.03 0.06 0.53 -0.75 4.49 4.30 2en1A20 SER 30 HB2 -0.05 -0.04 0.13 -0.04 3.95 3.95 2en1A20 SER 30 HB3 -0.09 0.08 0.25 -0.04 3.93 4.13 2en1A20 HIS 31 H -0.13 0.34 -0.25 -0.55 8.41 7.83 2en1A20 HIS 31 HA -0.02 0.14 0.74 -0.75 4.63 4.74 2en1A20 HIS 31 HB2 0.08 0.00 0.08 -0.04 3.26 3.38 2en1A20 HIS 31 HB3 -0.39 0.07 0.23 -0.04 3.20 3.07 2en1A20 HIS 31 HD2 0.12 0.04 0.02 -0.04 6.97 7.12 2en1A20 HIS 31 HE1 0.33 -0.09 -0.03 -0.04 7.75 7.91 2en1A20 GLN 32 H -0.04 0.75 0.14 -0.55 8.47 8.78 2en1A20 GLN 32 HA -0.02 -0.04 0.34 -0.75 4.36 3.89 2en1A20 GLN 32 HB2 -0.11 0.13 0.09 -0.04 2.15 2.22 2en1A20 GLN 32 HB3 -0.06 0.01 0.01 -0.04 2.02 1.94 2en1A20 GLN 32 HG2 0.04 -0.11 0.06 -0.04 2.40 2.34 2en1A20 GLN 32 HG3 0.03 0.09 0.00 -0.04 2.39 2.47 2en1A20 GLN 32 HE21 -0.20 0.02 -0.01 -0.04 6.97 6.73 2en1A20 GLN 32 HE22 -0.13 0.05 -0.02 -0.04 7.69 7.56 2en1A20 ARG 33 H -0.09 0.16 -1.01 -0.55 8.46 6.97 2en1A20 ARG 33 HA -0.05 0.03 0.31 -0.75 4.34 3.89 2en1A20 ARG 33 HB2 -0.06 0.07 -0.05 -0.04 1.90 1.83 2en1A20 ARG 33 HB3 -0.04 -0.01 0.02 -0.04 1.80 1.74 2en1A20 ARG 33 HG2 -0.03 -0.02 0.02 -0.04 1.67 1.60 2en1A20 ARG 33 HG3 -0.05 0.06 -0.22 -0.04 1.67 1.42 2en1A20 ARG 33 HD2 -0.02 -0.04 0.02 -0.04 3.22 3.13 2en1A20 ARG 33 HD3 -0.02 -0.06 0.05 -0.04 3.22 3.15 2en1A20 VAL 34 H -0.21 0.73 -0.21 -0.55 8.24 8.01 2en1A20 VAL 34 HA -0.12 0.04 0.34 -0.75 4.13 3.63 2en1A20 VAL 34 HB -0.20 -0.04 0.07 -0.04 2.12 1.91 2en1A20 VAL 34 HG13 -0.12 -0.03 0.11 -0.04 0.97 0.88 2en1A20 VAL 34 HG23 -0.66 0.05 -0.14 -0.04 0.95 0.16 2en1A20 HIS 35 H -0.10 0.43 -0.39 -0.55 8.41 7.80 2en1A20 HIS 35 HA -0.05 0.11 0.65 -0.75 4.63 4.58 2en1A20 HIS 35 HB2 -0.08 0.15 0.14 -0.04 3.26 3.44 2en1A20 HIS 35 HB3 -0.04 0.01 0.06 -0.04 3.20 3.19 2en1A20 HIS 35 HD2 -0.01 0.08 -0.01 -0.04 6.97 6.98 2en1A20 HIS 35 HE1 0.17 -0.11 -0.06 -0.04 7.75 7.71 2en1A20 THR 36 H -0.00 0.26 -0.20 -0.55 8.28 7.79 2en1A20 THR 36 HA 0.01 0.11 0.55 -0.75 4.39 4.30 2en1A20 THR 36 HB -0.01 -0.03 0.19 -0.04 4.32 4.43 2en1A20 THR 36 HG23 -0.01 -0.01 -0.03 -0.04 1.22 1.12 2en1A20 GLY 37 H -0.01 0.24 -0.91 -0.55 8.43 7.21 2en1A20 GLY 37 HA2 -0.01 0.11 0.71 -0.51 4.01 4.31 2en1A20 GLY 37 HA3 -0.02 -0.01 0.20 -0.51 4.01 3.67 2en1A20 GLU 38 H -0.03 0.18 0.11 -0.55 8.60 8.32 2en1A20 GLU 38 HA -0.01 0.11 0.78 -0.75 4.29 4.42 2en1A20 GLU 38 HB2 -0.03 -0.01 0.11 -0.04 2.09 2.12 2en1A20 GLU 38 HB3 -0.02 0.01 0.04 -0.04 1.99 1.98 2en1A20 GLU 38 HG2 -0.01 -0.01 0.08 -0.04 2.34 2.35 2en1A20 GLU 38 HG3 -0.02 -0.05 0.00 -0.04 2.34 2.24 2en1A20 LYS 39 H 0.00 0.14 0.19 -0.55 8.42 8.20 2en1A20 LYS 39 HA 0.01 0.22 0.97 -0.75 4.32 4.78 2en1A20 LYS 39 HB2 0.01 0.06 0.06 -0.04 1.87 1.95 2en1A20 LYS 39 HB3 0.00 0.02 -0.06 -0.04 1.79 1.71 2en1A20 LYS 39 HG2 0.00 -0.02 0.07 -0.04 1.46 1.47 2en1A20 LYS 39 HG3 0.00 -0.06 0.07 -0.04 1.46 1.44 2en1A20 LYS 39 HD2 0.00 0.08 -0.02 -0.04 1.69 1.71 2en1A20 LYS 39 HD3 0.00 0.06 -0.00 -0.04 1.68 1.70 2en1A20 LYS 39 HE2 0.00 -0.06 0.02 -0.04 2.99 2.90 2en1A20 LYS 39 HE3 0.00 -0.04 -0.00 -0.04 2.99 2.91 2en1A20 PRO 40 HA 0.01 0.04 0.43 -0.51 4.44 4.41 2en1A20 PRO 40 HB2 0.01 0.06 -0.06 -0.04 2.28 2.25 2en1A20 PRO 40 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 2en1A20 PRO 40 HG2 0.01 0.00 -0.01 -0.04 2.03 1.99 2en1A20 PRO 40 HG3 0.02 0.04 0.06 -0.04 2.03 2.10 2en1A20 PRO 40 HD2 0.01 0.10 0.23 -0.04 3.68 3.98 2en1A20 PRO 40 HD3 0.02 0.20 0.19 -0.04 3.65 4.02 2en1A20 SER 41 H 0.01 0.09 0.14 -0.55 8.46 8.15 2en1A20 SER 41 HA 0.00 0.09 0.49 -0.75 4.49 4.32 2en1A20 SER 41 HB2 0.00 0.01 0.06 -0.04 3.95 3.99 2en1A20 SER 41 HB3 0.00 0.01 0.15 -0.04 3.93 4.05 2en1A20 GLY 42 H 0.00 0.36 0.34 -0.55 8.43 8.58 2en1A20 GLY 42 HA2 0.00 0.10 0.56 -0.51 4.01 4.16 2en1A20 GLY 42 HA3 0.00 0.01 0.27 -0.51 4.01 3.79 2en1A20 PRO 43 HA 0.00 0.10 0.37 -0.51 4.44 4.41 2en1A20 PRO 43 HB2 0.00 0.00 0.05 -0.04 2.28 2.29 2en1A20 PRO 43 HB3 0.00 0.01 0.09 -0.04 2.02 2.09 2en1A20 PRO 43 HG2 0.00 0.02 -0.02 -0.04 2.03 1.99 2en1A20 PRO 43 HG3 0.00 0.03 0.05 -0.04 2.03 2.08 2en1A20 PRO 43 HD2 0.00 0.12 0.20 -0.04 3.68 3.96 2en1A20 PRO 43 HD3 0.00 0.13 0.16 -0.04 3.65 3.91 2en1A20 SER 44 H 0.00 -0.05 -0.87 -0.55 8.46 7.00 2en1A20 SER 44 HA 0.00 -0.12 0.31 -0.75 4.49 3.92 2en1A20 SER 44 HB2 0.00 0.10 0.04 -0.04 3.95 4.05 2en1A20 SER 44 HB3 0.00 0.02 0.02 -0.04 3.93 3.93 2en1A20 SER 45 H 0.00 -0.04 0.17 -0.55 8.46 8.04 2en1A20 SER 45 HA 0.00 0.06 0.38 -0.75 4.49 4.18 2en1A20 SER 45 HB2 0.00 -0.01 0.16 -0.04 3.95 4.06 2en1A20 SER 45 HB3 0.00 0.02 -0.01 -0.04 3.93 3.90 2en1A20 GLY 46 H 0.00 0.05 0.09 -0.55 8.43 8.02 2en1A20 GLY 46 HA2 -0.00 0.00 0.21 -0.51 4.01 3.71 2en1A20 GLY 46 HA3 -0.00 0.03 0.15 -0.51 4.01 3.68