============================================================================= 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 10.893 -1.551 -7.289 -99.200 -91.000 PHE 22 1.000 5.596 -2.894 -1.263 -99.200 -91.000 HIS 29 0.900 5.315 -6.372 -9.992 -99.200 -91.000 HIS 31 0.900 0.736 -4.104 -0.733 -99.200 -91.000 HIS 35 0.900 -4.712 -2.898 -2.828 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2en1A5 GLY 1 HA2 -0.00 -0.06 0.17 -0.51 4.01 3.60 2en1A5 GLY 1 HA3 -0.00 -0.02 0.15 -0.51 4.01 3.63 2en1A5 SER 2 H -0.00 0.08 0.11 -0.55 8.46 8.10 2en1A5 SER 2 HA -0.00 0.20 0.82 -0.75 4.49 4.75 2en1A5 SER 2 HB2 -0.00 0.01 0.03 -0.04 3.95 3.95 2en1A5 SER 2 HB3 -0.00 -0.02 0.02 -0.04 3.93 3.89 2en1A5 SER 3 H -0.00 0.19 0.04 -0.55 8.46 8.14 2en1A5 SER 3 HA -0.00 0.17 0.86 -0.75 4.49 4.77 2en1A5 SER 3 HB2 -0.00 0.07 -0.10 -0.04 3.95 3.89 2en1A5 SER 3 HB3 -0.00 0.01 0.15 -0.04 3.93 4.04 2en1A5 GLY 4 H -0.00 0.24 -0.13 -0.55 8.43 8.00 2en1A5 GLY 4 HA2 -0.00 0.14 0.73 -0.51 4.01 4.36 2en1A5 GLY 4 HA3 -0.00 0.04 0.28 -0.51 4.01 3.82 2en1A5 SER 5 H -0.00 0.23 -0.03 -0.55 8.46 8.10 2en1A5 SER 5 HA -0.00 0.18 0.89 -0.75 4.49 4.80 2en1A5 SER 5 HB2 -0.00 -0.00 0.10 -0.04 3.95 4.00 2en1A5 SER 5 HB3 -0.01 -0.00 0.03 -0.04 3.93 3.91 2en1A5 SER 6 H -0.01 0.27 -0.05 -0.55 8.46 8.12 2en1A5 SER 6 HA -0.01 0.08 0.76 -0.75 4.49 4.57 2en1A5 SER 6 HB2 -0.01 0.05 0.01 -0.04 3.95 3.96 2en1A5 SER 6 HB3 -0.01 0.01 -0.17 -0.04 3.93 3.71 2en1A5 GLY 7 H -0.01 0.09 -0.03 -0.55 8.43 7.94 2en1A5 GLY 7 HA2 -0.01 0.21 0.73 -0.51 4.01 4.43 2en1A5 GLY 7 HA3 -0.01 -0.04 0.38 -0.51 4.01 3.82 2en1A5 SER 8 H -0.01 0.19 0.11 -0.55 8.46 8.21 2en1A5 SER 8 HA -0.02 0.12 0.64 -0.75 4.49 4.48 2en1A5 SER 8 HB2 -0.01 0.05 -0.02 -0.04 3.95 3.92 2en1A5 SER 8 HB3 -0.01 0.13 -0.17 -0.04 3.93 3.83 2en1A5 GLY 9 H -0.03 0.21 0.10 -0.55 8.43 8.17 2en1A5 GLY 9 HA2 -0.01 0.18 0.95 -0.51 4.01 4.62 2en1A5 GLY 9 HA3 -0.02 0.03 0.23 -0.51 4.01 3.74 2en1A5 GLU 10 H -0.01 0.14 0.12 -0.55 8.60 8.30 2en1A5 GLU 10 HA -0.01 0.11 0.57 -0.75 4.29 4.20 2en1A5 GLU 10 HB2 -0.00 -0.02 0.18 -0.04 2.09 2.20 2en1A5 GLU 10 HB3 -0.00 0.02 -0.03 -0.04 1.99 1.94 2en1A5 GLU 10 HG2 -0.01 0.04 -0.03 -0.04 2.34 2.31 2en1A5 GLU 10 HG3 -0.01 -0.01 -0.01 -0.04 2.34 2.27 2en1A5 LYS 11 H -0.00 0.28 0.17 -0.55 8.42 8.31 2en1A5 LYS 11 HA 0.05 0.17 0.82 -0.75 4.32 4.61 2en1A5 LYS 11 HB2 0.01 0.05 0.02 -0.04 1.87 1.92 2en1A5 LYS 11 HB3 0.10 0.07 0.05 -0.04 1.79 1.98 2en1A5 LYS 11 HG2 0.07 -0.09 -0.41 -0.04 1.46 0.99 2en1A5 LYS 11 HG3 0.01 0.10 -0.61 -0.04 1.46 0.93 2en1A5 LYS 11 HD2 -0.07 0.08 -0.21 -0.04 1.69 1.45 2en1A5 LYS 11 HD3 -0.09 -0.13 -0.61 -0.04 1.68 0.81 2en1A5 LYS 11 HE2 -0.03 0.01 -0.21 -0.04 2.99 2.72 2en1A5 LYS 11 HE3 -0.09 0.03 -0.15 -0.04 2.99 2.74 2en1A5 PRO 12 HA -0.14 0.09 0.42 -0.51 4.44 4.30 2en1A5 PRO 12 HB2 -0.65 -0.01 -0.01 -0.04 2.28 1.57 2en1A5 PRO 12 HB3 -0.18 0.02 0.10 -0.04 2.02 1.92 2en1A5 PRO 12 HG2 -0.04 0.01 0.01 -0.04 2.03 1.96 2en1A5 PRO 12 HG3 -0.01 0.05 0.09 -0.04 2.03 2.12 2en1A5 PRO 12 HD2 0.15 0.16 0.32 -0.04 3.68 4.26 2en1A5 PRO 12 HD3 0.02 0.14 0.13 -0.04 3.65 3.91 2en1A5 PHE 13 H 0.18 0.25 -0.21 -0.55 8.34 8.01 2en1A5 PHE 13 HA 0.08 0.18 0.89 -0.75 4.62 5.02 2en1A5 PHE 13 HB2 0.19 0.05 -0.00 -0.04 3.15 3.35 2en1A5 PHE 13 HB3 0.14 -0.06 -0.09 -0.04 3.06 3.01 2en1A5 PHE 13 HD2 0.04 0.14 -0.22 -0.04 7.28 7.20 2en1A5 PHE 13 HE2 -0.02 0.14 -0.09 -0.04 7.38 7.38 2en1A5 PHE 13 HZ -0.02 0.04 -0.01 -0.04 7.32 7.28 2en1A5 LYS 14 H 0.21 0.22 0.10 -0.55 8.42 8.39 2en1A5 LYS 14 HA 0.17 0.23 0.87 -0.75 4.32 4.83 2en1A5 LYS 14 HB2 0.06 0.07 -0.16 -0.04 1.87 1.79 2en1A5 LYS 14 HB3 0.07 -0.07 -0.01 -0.04 1.79 1.74 2en1A5 LYS 14 HG2 0.07 -0.13 -0.50 -0.04 1.46 0.86 2en1A5 LYS 14 HG3 0.03 0.28 -0.07 -0.04 1.46 1.65 2en1A5 LYS 14 HD2 0.02 -0.01 -0.07 -0.04 1.69 1.59 2en1A5 LYS 14 HD3 0.03 -0.09 -0.13 -0.04 1.68 1.45 2en1A5 LYS 14 HE2 0.03 -0.04 -0.09 -0.04 2.99 2.85 2en1A5 LYS 14 HE3 0.01 0.10 0.00 -0.04 2.99 3.06 2en1A5 CYS 15 H 0.23 0.39 -0.20 -0.55 8.50 8.36 2en1A5 CYS 15 HA 0.20 0.07 0.51 -0.75 4.58 4.61 2en1A5 CYS 15 HB2 0.51 0.07 0.04 -0.04 2.97 3.56 2en1A5 CYS 15 HB3 0.26 -0.30 0.26 -0.04 2.97 3.16 2en1A5 GLU 16 H 0.08 0.24 0.25 -0.55 8.60 8.62 2en1A5 GLU 16 HA 0.03 0.15 0.28 -0.75 4.29 3.99 2en1A5 GLU 16 HB2 -0.00 0.00 -0.02 -0.04 2.09 2.03 2en1A5 GLU 16 HB3 0.01 0.06 0.06 -0.04 1.99 2.08 2en1A5 GLU 16 HG2 0.03 0.02 0.05 -0.04 2.34 2.40 2en1A5 GLU 16 HG3 0.05 0.12 0.10 -0.04 2.34 2.57 2en1A5 GLU 17 H -0.03 -0.08 -0.33 -0.55 8.60 7.61 2en1A5 GLU 17 HA -0.21 0.12 0.34 -0.75 4.29 3.79 2en1A5 GLU 17 HB2 -0.67 -0.14 0.05 -0.04 2.09 1.29 2en1A5 GLU 17 HB3 -1.31 0.12 0.01 -0.04 1.99 0.77 2en1A5 GLU 17 HG2 -0.16 0.05 0.02 -0.04 2.34 2.21 2en1A5 GLU 17 HG3 -0.07 -0.14 0.05 -0.04 2.34 2.14 2en1A5 CYS 18 H 0.04 -0.16 -0.14 -0.55 8.50 7.70 2en1A5 CYS 18 HA 0.07 0.29 0.92 -0.75 4.58 5.10 2en1A5 CYS 18 HB2 0.17 0.06 0.00 -0.04 2.97 3.16 2en1A5 CYS 18 HB3 0.41 0.04 -0.06 -0.04 2.97 3.32 2en1A5 GLY 19 H 0.11 -0.12 0.22 -0.55 8.43 8.10 2en1A5 GLY 19 HA2 0.04 0.06 0.23 -0.51 4.01 3.83 2en1A5 GLY 19 HA3 0.03 0.20 0.92 -0.51 4.01 4.65 2en1A5 LYS 20 H 0.10 -0.17 0.21 -0.55 8.42 8.00 2en1A5 LYS 20 HA -0.13 0.18 0.42 -0.75 4.32 4.03 2en1A5 LYS 20 HB2 -0.00 -0.12 0.15 -0.04 1.87 1.86 2en1A5 LYS 20 HB3 -0.57 0.03 0.14 -0.04 1.79 1.34 2en1A5 LYS 20 HG2 -0.18 0.08 0.06 -0.04 1.46 1.38 2en1A5 LYS 20 HG3 -0.01 -0.00 0.02 -0.04 1.46 1.44 2en1A5 LYS 20 HD2 -0.14 0.05 0.01 -0.04 1.69 1.57 2en1A5 LYS 20 HD3 -1.29 -0.06 0.02 -0.04 1.68 0.31 2en1A5 LYS 20 HE2 -0.20 0.00 0.03 -0.04 2.99 2.78 2en1A5 LYS 20 HE3 -0.69 0.01 0.09 -0.04 2.99 2.37 2en1A5 ARG 21 H -0.66 0.23 0.23 -0.55 8.46 7.70 2en1A5 ARG 21 HA -0.03 0.25 0.87 -0.75 4.34 4.68 2en1A5 ARG 21 HB2 -0.19 -0.07 0.00 -0.04 1.90 1.60 2en1A5 ARG 21 HB3 -0.06 0.03 0.11 -0.04 1.80 1.84 2en1A5 ARG 21 HG2 -0.03 0.20 -0.05 -0.04 1.67 1.76 2en1A5 ARG 21 HG3 -0.09 -0.02 -0.27 -0.04 1.67 1.26 2en1A5 ARG 21 HD2 -0.04 -0.01 0.02 -0.04 3.22 3.15 2en1A5 ARG 21 HD3 -0.01 0.05 0.03 -0.04 3.22 3.25 2en1A5 PHE 22 H 0.20 0.70 0.26 -0.55 8.34 8.95 2en1A5 PHE 22 HA 0.02 0.14 0.65 -0.75 4.62 4.67 2en1A5 PHE 22 HB2 -0.02 0.05 -0.01 -0.04 3.15 3.13 2en1A5 PHE 22 HB3 -0.05 -0.10 0.14 -0.04 3.06 3.01 2en1A5 PHE 22 HD2 0.02 -0.01 -0.25 -0.04 7.28 6.99 2en1A5 PHE 22 HE2 -0.06 -0.03 -0.14 -0.04 7.38 7.12 2en1A5 PHE 22 HZ -0.84 0.00 -0.04 -0.04 7.32 6.41 2en1A5 THR 23 H 0.15 0.18 0.18 -0.55 8.28 8.24 2en1A5 THR 23 HA 0.21 0.17 0.67 -0.75 4.39 4.69 2en1A5 THR 23 HB 0.07 0.05 0.12 -0.04 4.32 4.52 2en1A5 THR 23 HG23 0.05 0.00 -0.02 -0.04 1.22 1.21 2en1A5 GLN 24 H 0.01 0.05 -0.13 -0.55 8.47 7.85 2en1A5 GLN 24 HA -0.35 0.27 0.75 -0.75 4.36 4.28 2en1A5 GLN 24 HB2 -0.11 -0.01 -0.04 -0.04 2.15 1.96 2en1A5 GLN 24 HB3 -0.24 -0.15 0.01 -0.04 2.02 1.59 2en1A5 GLN 24 HG2 0.00 0.13 -0.20 -0.04 2.40 2.29 2en1A5 GLN 24 HG3 -0.05 0.03 -0.01 -0.04 2.39 2.32 2en1A5 GLN 24 HE21 0.10 -0.00 0.09 -0.04 6.97 7.11 2en1A5 GLN 24 HE22 0.07 0.08 0.08 -0.04 7.69 7.88 2en1A5 ASN 25 H -0.88 0.26 0.13 -0.55 8.53 7.49 2en1A5 ASN 25 HA -1.01 0.11 0.45 -0.75 4.76 3.56 2en1A5 ASN 25 HB2 -0.63 0.06 0.00 -0.04 2.88 2.27 2en1A5 ASN 25 HB3 -0.28 0.10 0.09 -0.04 2.79 2.66 2en1A5 ASN 25 HD21 -0.16 0.08 0.03 -0.04 7.03 6.94 2en1A5 ASN 25 HD22 -0.32 0.05 -0.12 -0.04 7.74 7.31 2en1A5 SER 26 H -0.33 0.14 -0.02 -0.55 8.46 7.70 2en1A5 SER 26 HA -0.17 0.11 0.28 -0.75 4.49 3.95 2en1A5 SER 26 HB2 -0.14 0.02 0.09 -0.04 3.95 3.88 2en1A5 SER 26 HB3 -0.13 -0.00 -0.04 -0.04 3.93 3.71 2en1A5 GLN 27 H -0.27 0.00 -0.70 -0.55 8.47 6.95 2en1A5 GLN 27 HA -0.16 0.14 0.40 -0.75 4.36 3.99 2en1A5 GLN 27 HB2 -0.12 0.06 0.10 -0.04 2.15 2.15 2en1A5 GLN 27 HB3 0.08 0.07 -0.00 -0.04 2.02 2.13 2en1A5 GLN 27 HG2 -0.02 0.08 -0.03 -0.04 2.40 2.40 2en1A5 GLN 27 HG3 -0.07 -0.09 -0.03 -0.04 2.39 2.16 2en1A5 GLN 27 HE21 0.07 0.04 0.02 -0.04 6.97 7.06 2en1A5 GLN 27 HE22 0.05 0.05 0.00 -0.04 7.69 7.76 2en1A5 LEU 28 H -0.58 0.32 -0.03 -0.55 8.37 7.54 2en1A5 LEU 28 HA -1.93 0.04 0.34 -0.75 4.35 2.04 2en1A5 LEU 28 HB2 -0.07 0.00 -0.06 -0.04 1.64 1.47 2en1A5 LEU 28 HB3 -0.16 0.06 0.16 -0.04 1.64 1.65 2en1A5 LEU 28 HG 0.16 0.04 -0.32 -0.04 1.64 1.47 2en1A5 LEU 28 HD13 0.27 -0.04 -0.17 -0.04 0.93 0.96 2en1A5 LEU 28 HD23 0.31 0.02 -0.21 -0.04 0.89 0.97 2en1A5 HIS 29 H -0.09 0.71 -0.01 -0.55 8.41 8.48 2en1A5 HIS 29 HA -0.07 0.01 0.35 -0.75 4.63 4.17 2en1A5 HIS 29 HB2 -0.12 0.05 -0.06 -0.04 3.26 3.09 2en1A5 HIS 29 HB3 -0.06 0.03 -0.04 -0.04 3.20 3.09 2en1A5 HIS 29 HD2 -0.03 -0.10 -0.06 -0.04 6.97 6.73 2en1A5 HIS 29 HE1 0.01 0.03 -0.02 -0.04 7.75 7.73 2en1A5 SER 30 H -0.12 0.21 -0.78 -0.55 8.46 7.23 2en1A5 SER 30 HA -0.02 0.06 0.55 -0.75 4.49 4.33 2en1A5 SER 30 HB2 -0.05 0.02 0.14 -0.04 3.95 4.01 2en1A5 SER 30 HB3 -0.09 0.08 0.23 -0.04 3.93 4.10 2en1A5 HIS 31 H -0.10 0.37 -0.17 -0.55 8.41 7.96 2en1A5 HIS 31 HA 0.00 0.14 0.73 -0.75 4.63 4.75 2en1A5 HIS 31 HB2 0.12 0.01 0.08 -0.04 3.26 3.43 2en1A5 HIS 31 HB3 -0.31 0.07 0.22 -0.04 3.20 3.14 2en1A5 HIS 31 HD2 0.15 0.04 0.03 -0.04 6.97 7.14 2en1A5 HIS 31 HE1 0.33 -0.09 -0.03 -0.04 7.75 7.91 2en1A5 GLN 32 H 0.04 0.75 0.12 -0.55 8.47 8.84 2en1A5 GLN 32 HA 0.08 -0.02 0.34 -0.75 4.36 4.00 2en1A5 GLN 32 HB2 -0.03 0.13 0.07 -0.04 2.15 2.28 2en1A5 GLN 32 HB3 -0.01 0.01 0.01 -0.04 2.02 1.99 2en1A5 GLN 32 HG2 0.10 -0.10 0.05 -0.04 2.40 2.41 2en1A5 GLN 32 HG3 0.16 0.06 0.02 -0.04 2.39 2.58 2en1A5 GLN 32 HE21 0.13 -0.14 -0.01 -0.04 6.97 6.90 2en1A5 GLN 32 HE22 0.06 0.06 -0.03 -0.04 7.69 7.74 2en1A5 ARG 33 H -0.06 0.18 -1.01 -0.55 8.46 7.02 2en1A5 ARG 33 HA -0.04 0.03 0.34 -0.75 4.34 3.92 2en1A5 ARG 33 HB2 -0.05 0.10 -0.02 -0.04 1.90 1.88 2en1A5 ARG 33 HB3 -0.04 -0.04 0.05 -0.04 1.80 1.74 2en1A5 ARG 33 HG2 -0.03 -0.02 0.03 -0.04 1.67 1.60 2en1A5 ARG 33 HG3 -0.04 0.05 -0.19 -0.04 1.67 1.45 2en1A5 ARG 33 HD2 -0.02 0.07 0.09 -0.04 3.22 3.31 2en1A5 ARG 33 HD3 -0.02 -0.06 0.03 -0.04 3.22 3.12 2en1A5 VAL 34 H -0.20 0.74 -0.20 -0.55 8.24 8.04 2en1A5 VAL 34 HA -0.12 0.02 0.39 -0.75 4.13 3.67 2en1A5 VAL 34 HB -0.21 -0.01 0.08 -0.04 2.12 1.94 2en1A5 VAL 34 HG13 -0.15 -0.03 0.12 -0.04 0.97 0.87 2en1A5 VAL 34 HG23 -0.64 0.02 -0.11 -0.04 0.95 0.17 2en1A5 HIS 35 H -0.08 0.37 -0.43 -0.55 8.41 7.73 2en1A5 HIS 35 HA -0.04 0.21 0.47 -0.75 4.63 4.52 2en1A5 HIS 35 HB2 -0.05 0.15 0.10 -0.04 3.26 3.42 2en1A5 HIS 35 HB3 -0.02 0.01 0.00 -0.04 3.20 3.14 2en1A5 HIS 35 HD2 -0.10 -0.06 -0.01 -0.04 6.97 6.76 2en1A5 HIS 35 HE1 0.05 0.08 -0.16 -0.04 7.75 7.67 2en1A5 THR 36 H 0.00 0.22 -0.26 -0.55 8.28 7.69 2en1A5 THR 36 HA 0.01 0.10 0.55 -0.75 4.39 4.30 2en1A5 THR 36 HB -0.01 -0.02 0.01 -0.04 4.32 4.25 2en1A5 THR 36 HG23 -0.01 -0.00 -0.06 -0.04 1.22 1.10 2en1A5 GLY 37 H -0.03 0.59 0.02 -0.55 8.43 8.46 2en1A5 GLY 37 HA2 -0.02 0.03 0.46 -0.51 4.01 3.97 2en1A5 GLY 37 HA3 -0.03 -0.01 0.28 -0.51 4.01 3.75 2en1A5 GLU 38 H -0.04 0.29 -0.35 -0.55 8.60 7.95 2en1A5 GLU 38 HA -0.01 0.13 0.89 -0.75 4.29 4.54 2en1A5 GLU 38 HB2 -0.06 0.12 0.18 -0.04 2.09 2.29 2en1A5 GLU 38 HB3 -0.03 0.02 0.10 -0.04 1.99 2.04 2en1A5 GLU 38 HG2 -0.02 0.00 -0.01 -0.04 2.34 2.27 2en1A5 GLU 38 HG3 -0.03 -0.06 -0.30 -0.04 2.34 1.91 2en1A5 LYS 39 H -0.00 0.13 -0.20 -0.55 8.42 7.80 2en1A5 LYS 39 HA 0.03 0.20 0.33 -0.75 4.32 4.13 2en1A5 LYS 39 HB2 0.01 0.03 0.03 -0.04 1.87 1.91 2en1A5 LYS 39 HB3 0.01 0.01 0.08 -0.04 1.79 1.84 2en1A5 LYS 39 HG2 0.01 -0.02 -0.27 -0.04 1.46 1.13 2en1A5 LYS 39 HG3 0.01 -0.03 -0.09 -0.04 1.46 1.31 2en1A5 LYS 39 HD2 0.00 0.05 0.02 -0.04 1.69 1.72 2en1A5 LYS 39 HD3 -0.00 -0.08 0.03 -0.04 1.68 1.59 2en1A5 LYS 39 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 2en1A5 LYS 39 HE3 0.00 -0.03 -0.05 -0.04 2.99 2.87 2en1A5 PRO 40 HA 0.04 0.04 0.52 -0.51 4.44 4.53 2en1A5 PRO 40 HB2 0.04 0.08 0.01 -0.04 2.28 2.37 2en1A5 PRO 40 HB3 0.09 0.01 0.13 -0.04 2.02 2.21 2en1A5 PRO 40 HG2 0.03 -0.01 0.14 -0.04 2.03 2.14 2en1A5 PRO 40 HG3 0.04 0.00 0.11 -0.04 2.03 2.14 2en1A5 PRO 40 HD2 0.03 0.02 0.22 -0.04 3.68 3.91 2en1A5 PRO 40 HD3 0.07 0.20 0.22 -0.04 3.65 4.10 2en1A5 SER 41 H 0.02 0.12 0.22 -0.55 8.46 8.27 2en1A5 SER 41 HA 0.01 0.03 0.53 -0.75 4.49 4.31 2en1A5 SER 41 HB2 0.01 -0.01 0.17 -0.04 3.95 4.08 2en1A5 SER 41 HB3 0.01 -0.03 -0.01 -0.04 3.93 3.86 2en1A5 GLY 42 H 0.01 0.07 0.10 -0.55 8.43 8.07 2en1A5 GLY 42 HA2 0.01 0.01 0.39 -0.51 4.01 3.91 2en1A5 GLY 42 HA3 0.01 0.13 0.59 -0.51 4.01 4.22 2en1A5 PRO 43 HA 0.01 0.10 0.42 -0.51 4.44 4.46 2en1A5 PRO 43 HB2 0.00 0.04 0.10 -0.04 2.28 2.38 2en1A5 PRO 43 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 2en1A5 PRO 43 HG2 0.00 0.04 0.14 -0.04 2.03 2.18 2en1A5 PRO 43 HG3 0.00 0.02 0.10 -0.04 2.03 2.11 2en1A5 PRO 43 HD2 0.01 0.09 0.18 -0.04 3.68 3.91 2en1A5 PRO 43 HD3 0.01 0.08 0.18 -0.04 3.65 3.87 2en1A5 SER 44 H 0.01 0.26 0.32 -0.55 8.46 8.50 2en1A5 SER 44 HA 0.01 0.16 0.89 -0.75 4.49 4.79 2en1A5 SER 44 HB2 0.01 -0.04 0.02 -0.04 3.95 3.90 2en1A5 SER 44 HB3 0.01 0.02 -0.05 -0.04 3.93 3.87 2en1A5 SER 45 H 0.01 0.11 0.21 -0.55 8.46 8.24 2en1A5 SER 45 HA 0.00 0.20 0.90 -0.75 4.49 4.84 2en1A5 SER 45 HB2 0.00 0.00 -0.06 -0.04 3.95 3.86 2en1A5 SER 45 HB3 -0.00 0.02 0.00 -0.04 3.93 3.91 2en1A5 GLY 46 H -0.00 0.20 0.05 -0.55 8.43 8.13 2en1A5 GLY 46 HA2 -0.00 0.25 0.67 -0.51 4.01 4.43 2en1A5 GLY 46 HA3 -0.00 0.06 0.13 -0.51 4.01 3.68