============================================================================= 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 10.861 -1.583 -7.350 -99.200 -91.000 PHE 22 1.000 5.592 -2.862 -1.201 -99.200 -91.000 HIS 29 0.900 5.350 -6.261 -9.972 -99.200 -91.000 HIS 31 0.900 0.719 -4.146 -0.681 -99.200 -91.000 HIS 35 0.900 -4.680 -2.891 -2.797 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2en1A9 GLY 1 HA2 -0.00 -0.03 0.15 -0.51 4.01 3.62 2en1A9 GLY 1 HA3 -0.00 -0.09 0.18 -0.51 4.01 3.58 2en1A9 SER 2 H -0.00 0.06 0.05 -0.55 8.46 8.03 2en1A9 SER 2 HA -0.00 -0.05 0.34 -0.75 4.49 4.03 2en1A9 SER 2 HB2 -0.00 -0.02 0.13 -0.04 3.95 4.02 2en1A9 SER 2 HB3 -0.00 0.01 0.11 -0.04 3.93 4.01 2en1A9 SER 3 H -0.00 0.14 0.20 -0.55 8.46 8.25 2en1A9 SER 3 HA -0.00 0.05 0.70 -0.75 4.49 4.49 2en1A9 SER 3 HB2 -0.00 0.10 0.06 -0.04 3.95 4.06 2en1A9 SER 3 HB3 -0.00 -0.11 -0.03 -0.04 3.93 3.75 2en1A9 GLY 4 H -0.00 0.18 -0.02 -0.55 8.43 8.03 2en1A9 GLY 4 HA2 -0.00 0.10 0.57 -0.51 4.01 4.16 2en1A9 GLY 4 HA3 -0.00 0.05 0.28 -0.51 4.01 3.82 2en1A9 SER 5 H -0.00 0.15 0.04 -0.55 8.46 8.10 2en1A9 SER 5 HA -0.00 -0.02 0.40 -0.75 4.49 4.11 2en1A9 SER 5 HB2 -0.00 0.02 0.07 -0.04 3.95 4.00 2en1A9 SER 5 HB3 -0.00 0.06 -0.00 -0.04 3.93 3.95 2en1A9 SER 6 H -0.00 0.07 0.21 -0.55 8.46 8.19 2en1A9 SER 6 HA -0.00 0.01 0.39 -0.75 4.49 4.12 2en1A9 SER 6 HB2 -0.00 0.03 0.18 -0.04 3.95 4.12 2en1A9 SER 6 HB3 -0.00 -0.01 0.17 -0.04 3.93 4.05 2en1A9 GLY 7 H -0.01 0.11 0.10 -0.55 8.43 8.09 2en1A9 GLY 7 HA2 -0.00 -0.04 0.37 -0.51 4.01 3.83 2en1A9 GLY 7 HA3 -0.00 0.12 0.39 -0.51 4.01 4.01 2en1A9 SER 8 H -0.01 0.03 0.12 -0.55 8.46 8.06 2en1A9 SER 8 HA -0.01 0.21 0.74 -0.75 4.49 4.67 2en1A9 SER 8 HB2 -0.01 -0.09 0.08 -0.04 3.95 3.89 2en1A9 SER 8 HB3 -0.01 0.09 0.02 -0.04 3.93 3.98 2en1A9 GLY 9 H -0.01 -0.07 0.04 -0.55 8.43 7.84 2en1A9 GLY 9 HA2 -0.00 -0.06 0.38 -0.51 4.01 3.81 2en1A9 GLY 9 HA3 -0.00 0.14 0.32 -0.51 4.01 3.96 2en1A9 GLU 10 H 0.00 0.08 0.12 -0.55 8.60 8.26 2en1A9 GLU 10 HA -0.01 0.17 0.70 -0.75 4.29 4.40 2en1A9 GLU 10 HB2 -0.01 0.05 -0.03 -0.04 2.09 2.06 2en1A9 GLU 10 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.94 2en1A9 GLU 10 HG2 0.00 -0.06 0.12 -0.04 2.34 2.36 2en1A9 GLU 10 HG3 -0.00 0.02 -0.06 -0.04 2.34 2.27 2en1A9 LYS 11 H -0.00 0.22 0.09 -0.55 8.42 8.16 2en1A9 LYS 11 HA 0.07 0.20 0.91 -0.75 4.32 4.75 2en1A9 LYS 11 HB2 0.00 0.03 0.09 -0.04 1.87 1.95 2en1A9 LYS 11 HB3 0.10 0.06 -0.04 -0.04 1.79 1.87 2en1A9 LYS 11 HG2 0.06 -0.11 -0.45 -0.04 1.46 0.92 2en1A9 LYS 11 HG3 0.00 0.08 -0.46 -0.04 1.46 1.04 2en1A9 LYS 11 HD2 -0.11 -0.18 -0.54 -0.04 1.69 0.82 2en1A9 LYS 11 HD3 -0.07 -0.04 -0.23 -0.04 1.68 1.30 2en1A9 LYS 11 HE2 -0.05 0.17 -0.08 -0.04 2.99 2.99 2en1A9 LYS 11 HE3 -0.07 -0.01 -0.05 -0.04 2.99 2.83 2en1A9 PRO 12 HA -0.13 0.09 0.39 -0.51 4.44 4.27 2en1A9 PRO 12 HB2 -0.58 -0.01 -0.01 -0.04 2.28 1.65 2en1A9 PRO 12 HB3 -0.18 0.02 0.08 -0.04 2.02 1.89 2en1A9 PRO 12 HG2 -0.34 -0.01 0.01 -0.04 2.03 1.66 2en1A9 PRO 12 HG3 -0.07 0.05 0.08 -0.04 2.03 2.05 2en1A9 PRO 12 HD2 0.16 0.13 0.33 -0.04 3.68 4.26 2en1A9 PRO 12 HD3 0.01 0.20 0.11 -0.04 3.65 3.94 2en1A9 PHE 13 H 0.17 0.26 -0.24 -0.55 8.34 7.98 2en1A9 PHE 13 HA 0.03 0.15 0.83 -0.75 4.62 4.87 2en1A9 PHE 13 HB2 0.15 0.08 0.04 -0.04 3.15 3.38 2en1A9 PHE 13 HB3 0.04 -0.07 -0.08 -0.04 3.06 2.91 2en1A9 PHE 13 HD2 -0.03 0.16 -0.17 -0.04 7.28 7.20 2en1A9 PHE 13 HE2 -0.03 0.14 -0.07 -0.04 7.38 7.38 2en1A9 PHE 13 HZ -0.01 0.04 -0.00 -0.04 7.32 7.30 2en1A9 LYS 14 H 0.15 0.22 0.12 -0.55 8.42 8.36 2en1A9 LYS 14 HA 0.15 0.26 0.95 -0.75 4.32 4.92 2en1A9 LYS 14 HB2 0.04 0.07 -0.16 -0.04 1.87 1.77 2en1A9 LYS 14 HB3 0.05 -0.07 0.01 -0.04 1.79 1.74 2en1A9 LYS 14 HG2 0.06 -0.15 -0.50 -0.04 1.46 0.82 2en1A9 LYS 14 HG3 0.02 0.30 -0.10 -0.04 1.46 1.65 2en1A9 LYS 14 HD2 0.01 -0.01 -0.07 -0.04 1.69 1.58 2en1A9 LYS 14 HD3 0.02 -0.08 -0.13 -0.04 1.68 1.45 2en1A9 LYS 14 HE2 0.01 -0.05 -0.05 -0.04 2.99 2.87 2en1A9 LYS 14 HE3 0.02 -0.05 -0.08 -0.04 2.99 2.84 2en1A9 CYS 15 H 0.22 0.46 -0.17 -0.55 8.50 8.46 2en1A9 CYS 15 HA 0.19 0.08 0.53 -0.75 4.58 4.62 2en1A9 CYS 15 HB2 0.55 0.08 0.04 -0.04 2.97 3.60 2en1A9 CYS 15 HB3 0.29 -0.31 0.28 -0.04 2.97 3.18 2en1A9 GLU 16 H 0.07 0.28 0.25 -0.55 8.60 8.67 2en1A9 GLU 16 HA 0.03 0.13 0.26 -0.75 4.29 3.95 2en1A9 GLU 16 HB2 0.01 -0.04 0.05 -0.04 2.09 2.07 2en1A9 GLU 16 HB3 0.01 0.06 0.04 -0.04 1.99 2.05 2en1A9 GLU 16 HG2 0.03 0.04 0.02 -0.04 2.34 2.39 2en1A9 GLU 16 HG3 0.05 0.02 0.14 -0.04 2.34 2.51 2en1A9 GLU 17 H -0.04 -0.07 -0.40 -0.55 8.60 7.54 2en1A9 GLU 17 HA -0.20 0.11 0.34 -0.75 4.29 3.79 2en1A9 GLU 17 HB2 -0.69 -0.13 0.04 -0.04 2.09 1.27 2en1A9 GLU 17 HB3 -1.37 0.10 0.01 -0.04 1.99 0.69 2en1A9 GLU 17 HG2 -0.15 0.05 0.01 -0.04 2.34 2.21 2en1A9 GLU 17 HG3 -0.08 -0.13 0.04 -0.04 2.34 2.14 2en1A9 CYS 18 H 0.03 -0.11 -0.12 -0.55 8.50 7.75 2en1A9 CYS 18 HA 0.08 0.27 0.92 -0.75 4.58 5.10 2en1A9 CYS 18 HB2 0.18 0.05 0.00 -0.04 2.97 3.16 2en1A9 CYS 18 HB3 0.43 0.03 -0.06 -0.04 2.97 3.32 2en1A9 GLY 19 H 0.11 -0.03 0.26 -0.55 8.43 8.22 2en1A9 GLY 19 HA2 0.04 0.03 0.20 -0.51 4.01 3.78 2en1A9 GLY 19 HA3 0.03 0.20 0.91 -0.51 4.01 4.64 2en1A9 LYS 20 H 0.12 -0.16 0.21 -0.55 8.42 8.03 2en1A9 LYS 20 HA -0.12 0.18 0.44 -0.75 4.32 4.07 2en1A9 LYS 20 HB2 0.07 -0.12 0.16 -0.04 1.87 1.94 2en1A9 LYS 20 HB3 -0.52 0.04 0.13 -0.04 1.79 1.40 2en1A9 LYS 20 HG2 -0.16 0.08 0.06 -0.04 1.46 1.40 2en1A9 LYS 20 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.42 2en1A9 LYS 20 HD2 -0.82 -0.01 0.01 -0.04 1.69 0.83 2en1A9 LYS 20 HD3 -0.55 0.02 0.05 -0.04 1.68 1.15 2en1A9 LYS 20 HE2 -0.19 0.03 0.04 -0.04 2.99 2.82 2en1A9 LYS 20 HE3 -0.07 0.02 0.01 -0.04 2.99 2.90 2en1A9 ARG 21 H -0.64 0.23 0.24 -0.55 8.46 7.74 2en1A9 ARG 21 HA -0.03 0.27 0.93 -0.75 4.34 4.75 2en1A9 ARG 21 HB2 -0.19 -0.04 0.04 -0.04 1.90 1.67 2en1A9 ARG 21 HB3 -0.07 0.02 0.11 -0.04 1.80 1.83 2en1A9 ARG 21 HG2 -0.03 0.15 -0.03 -0.04 1.67 1.72 2en1A9 ARG 21 HG3 -0.08 -0.00 -0.28 -0.04 1.67 1.26 2en1A9 ARG 21 HD2 -0.04 -0.06 0.01 -0.04 3.22 3.09 2en1A9 ARG 21 HD3 -0.02 0.09 0.00 -0.04 3.22 3.25 2en1A9 PHE 22 H 0.20 0.75 0.28 -0.55 8.34 9.02 2en1A9 PHE 22 HA 0.01 0.16 0.68 -0.75 4.62 4.71 2en1A9 PHE 22 HB2 -0.05 0.03 0.00 -0.04 3.15 3.09 2en1A9 PHE 22 HB3 -0.06 -0.09 0.13 -0.04 3.06 3.00 2en1A9 PHE 22 HD2 -0.01 -0.00 -0.25 -0.04 7.28 6.98 2en1A9 PHE 22 HE2 -0.06 -0.03 -0.14 -0.04 7.38 7.11 2en1A9 PHE 22 HZ -0.75 0.00 -0.04 -0.04 7.32 6.49 2en1A9 THR 23 H 0.14 0.20 0.17 -0.55 8.28 8.23 2en1A9 THR 23 HA 0.20 0.16 0.64 -0.75 4.39 4.64 2en1A9 THR 23 HB 0.07 0.07 0.10 -0.04 4.32 4.51 2en1A9 THR 23 HG23 0.05 0.00 -0.05 -0.04 1.22 1.18 2en1A9 GLN 24 H 0.01 0.05 -0.20 -0.55 8.47 7.79 2en1A9 GLN 24 HA -0.34 0.26 0.79 -0.75 4.36 4.32 2en1A9 GLN 24 HB2 -0.09 -0.00 -0.03 -0.04 2.15 1.99 2en1A9 GLN 24 HB3 -0.21 -0.15 -0.01 -0.04 2.02 1.60 2en1A9 GLN 24 HG2 0.00 0.11 -0.20 -0.04 2.40 2.27 2en1A9 GLN 24 HG3 -0.04 0.03 -0.01 -0.04 2.39 2.32 2en1A9 GLN 24 HE21 0.09 -0.00 0.09 -0.04 6.97 7.11 2en1A9 GLN 24 HE22 0.07 0.06 0.07 -0.04 7.69 7.85 2en1A9 ASN 25 H -0.88 0.26 0.13 -0.55 8.53 7.49 2en1A9 ASN 25 HA -1.09 0.10 0.44 -0.75 4.76 3.45 2en1A9 ASN 25 HB2 -0.33 0.06 0.00 -0.04 2.88 2.57 2en1A9 ASN 25 HB3 -0.27 0.10 0.09 -0.04 2.79 2.68 2en1A9 ASN 25 HD21 -0.04 0.08 0.03 -0.04 7.03 7.06 2en1A9 ASN 25 HD22 -0.03 0.06 -0.10 -0.04 7.74 7.62 2en1A9 SER 26 H -0.26 0.13 -0.03 -0.55 8.46 7.76 2en1A9 SER 26 HA -0.07 0.11 0.28 -0.75 4.49 4.05 2en1A9 SER 26 HB2 -0.11 -0.03 -0.01 -0.04 3.95 3.76 2en1A9 SER 26 HB3 -0.06 0.10 -0.01 -0.04 3.93 3.91 2en1A9 GLN 27 H -0.25 0.01 -0.68 -0.55 8.47 7.00 2en1A9 GLN 27 HA -0.15 0.14 0.40 -0.75 4.36 3.99 2en1A9 GLN 27 HB2 -0.11 0.07 0.11 -0.04 2.15 2.18 2en1A9 GLN 27 HB3 0.09 0.07 -0.01 -0.04 2.02 2.13 2en1A9 GLN 27 HG2 -0.01 0.08 -0.02 -0.04 2.40 2.40 2en1A9 GLN 27 HG3 -0.06 -0.09 -0.03 -0.04 2.39 2.17 2en1A9 GLN 27 HE21 0.06 0.04 0.02 -0.04 6.97 7.05 2en1A9 GLN 27 HE22 0.04 0.04 -0.00 -0.04 7.69 7.73 2en1A9 LEU 28 H -0.61 0.34 -0.02 -0.55 8.37 7.54 2en1A9 LEU 28 HA -1.97 0.04 0.34 -0.75 4.35 2.01 2en1A9 LEU 28 HB2 -0.14 0.01 -0.07 -0.04 1.64 1.40 2en1A9 LEU 28 HB3 -0.39 0.05 0.15 -0.04 1.64 1.41 2en1A9 LEU 28 HG -0.07 0.04 -0.33 -0.04 1.64 1.24 2en1A9 LEU 28 HD13 0.23 -0.03 -0.19 -0.04 0.93 0.89 2en1A9 LEU 28 HD23 0.16 0.01 -0.23 -0.04 0.89 0.79 2en1A9 HIS 29 H -0.33 0.70 0.01 -0.55 8.41 8.25 2en1A9 HIS 29 HA -0.07 0.00 0.34 -0.75 4.63 4.15 2en1A9 HIS 29 HB2 -0.12 0.05 -0.06 -0.04 3.26 3.09 2en1A9 HIS 29 HB3 -0.07 0.04 -0.05 -0.04 3.20 3.07 2en1A9 HIS 29 HD2 -0.01 -0.02 -0.03 -0.04 6.97 6.85 2en1A9 HIS 29 HE1 0.03 0.01 -0.02 -0.04 7.75 7.72 2en1A9 SER 30 H -0.13 0.22 -0.76 -0.55 8.46 7.24 2en1A9 SER 30 HA -0.02 0.06 0.53 -0.75 4.49 4.29 2en1A9 SER 30 HB2 -0.05 -0.04 0.13 -0.04 3.95 3.95 2en1A9 SER 30 HB3 -0.10 0.10 0.26 -0.04 3.93 4.15 2en1A9 HIS 31 H -0.12 0.38 -0.16 -0.55 8.41 7.96 2en1A9 HIS 31 HA -0.00 0.13 0.68 -0.75 4.63 4.68 2en1A9 HIS 31 HB2 0.08 0.01 0.09 -0.04 3.26 3.40 2en1A9 HIS 31 HB3 -0.36 0.07 0.23 -0.04 3.20 3.10 2en1A9 HIS 31 HD2 0.12 0.05 0.03 -0.04 6.97 7.12 2en1A9 HIS 31 HE1 0.33 -0.09 -0.03 -0.04 7.75 7.91 2en1A9 GLN 32 H 0.01 0.76 0.10 -0.55 8.47 8.79 2en1A9 GLN 32 HA 0.03 -0.04 0.34 -0.75 4.36 3.93 2en1A9 GLN 32 HB2 0.06 0.14 0.07 -0.04 2.15 2.37 2en1A9 GLN 32 HB3 0.05 0.01 0.01 -0.04 2.02 2.04 2en1A9 GLN 32 HG2 0.11 -0.12 0.05 -0.04 2.40 2.40 2en1A9 GLN 32 HG3 0.14 0.08 -0.01 -0.04 2.39 2.56 2en1A9 GLN 32 HE21 0.13 -0.13 -0.01 -0.04 6.97 6.91 2en1A9 GLN 32 HE22 0.14 0.06 -0.02 -0.04 7.69 7.83 2en1A9 ARG 33 H -0.05 0.19 -1.01 -0.55 8.46 7.04 2en1A9 ARG 33 HA -0.02 0.03 0.32 -0.75 4.34 3.91 2en1A9 ARG 33 HB2 -0.04 0.09 -0.04 -0.04 1.90 1.87 2en1A9 ARG 33 HB3 -0.03 -0.01 0.03 -0.04 1.80 1.74 2en1A9 ARG 33 HG2 -0.03 -0.03 0.03 -0.04 1.67 1.60 2en1A9 ARG 33 HG3 -0.03 0.05 -0.14 -0.04 1.67 1.51 2en1A9 ARG 33 HD2 -0.02 -0.06 0.02 -0.04 3.22 3.13 2en1A9 ARG 33 HD3 -0.02 -0.06 0.06 -0.04 3.22 3.16 2en1A9 VAL 34 H -0.17 0.71 -0.22 -0.55 8.24 8.01 2en1A9 VAL 34 HA -0.10 0.05 0.34 -0.75 4.13 3.66 2en1A9 VAL 34 HB -0.17 -0.03 0.06 -0.04 2.12 1.94 2en1A9 VAL 34 HG13 -0.09 -0.03 0.11 -0.04 0.97 0.92 2en1A9 VAL 34 HG23 -0.56 -0.00 -0.10 -0.04 0.95 0.25 2en1A9 HIS 35 H -0.06 0.37 -0.40 -0.55 8.41 7.78 2en1A9 HIS 35 HA -0.03 0.10 0.50 -0.75 4.63 4.44 2en1A9 HIS 35 HB2 -0.05 0.19 0.12 -0.04 3.26 3.49 2en1A9 HIS 35 HB3 -0.02 -0.00 0.01 -0.04 3.20 3.15 2en1A9 HIS 35 HD2 -0.16 -0.03 -0.01 -0.04 6.97 6.73 2en1A9 HIS 35 HE1 0.05 0.08 -0.17 -0.04 7.75 7.66 2en1A9 THR 36 H 0.02 0.29 -0.29 -0.55 8.28 7.75 2en1A9 THR 36 HA 0.02 0.10 0.57 -0.75 4.39 4.32 2en1A9 THR 36 HB -0.00 -0.03 0.20 -0.04 4.32 4.45 2en1A9 THR 36 HG23 0.01 -0.02 -0.06 -0.04 1.22 1.11 2en1A9 GLY 37 H -0.00 0.19 -0.91 -0.55 8.43 7.15 2en1A9 GLY 37 HA2 -0.01 0.11 0.66 -0.51 4.01 4.26 2en1A9 GLY 37 HA3 -0.02 0.05 0.23 -0.51 4.01 3.76 2en1A9 GLU 38 H -0.03 0.34 0.07 -0.55 8.60 8.43 2en1A9 GLU 38 HA -0.01 0.13 0.58 -0.75 4.29 4.23 2en1A9 GLU 38 HB2 -0.04 -0.01 0.15 -0.04 2.09 2.15 2en1A9 GLU 38 HB3 -0.04 -0.00 0.18 -0.04 1.99 2.08 2en1A9 GLU 38 HG2 -0.01 0.08 0.11 -0.04 2.34 2.48 2en1A9 GLU 38 HG3 -0.02 -0.03 0.06 -0.04 2.34 2.31 2en1A9 LYS 39 H 0.00 0.25 -0.90 -0.55 8.42 7.22 2en1A9 LYS 39 HA 0.02 0.02 0.31 -0.75 4.32 3.91 2en1A9 LYS 39 HB2 0.01 -0.02 0.05 -0.04 1.87 1.87 2en1A9 LYS 39 HB3 0.01 -0.05 0.01 -0.04 1.79 1.72 2en1A9 LYS 39 HG2 0.00 0.02 -0.00 -0.04 1.46 1.44 2en1A9 LYS 39 HG3 0.00 0.12 -0.26 -0.04 1.46 1.28 2en1A9 LYS 39 HD2 0.00 0.02 -0.07 -0.04 1.69 1.60 2en1A9 LYS 39 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.56 2en1A9 LYS 39 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 2en1A9 LYS 39 HE3 0.00 -0.05 -0.02 -0.04 2.99 2.89 2en1A9 PRO 40 HA 0.01 0.09 0.44 -0.51 4.44 4.47 2en1A9 PRO 40 HB2 0.01 -0.05 0.10 -0.04 2.28 2.31 2en1A9 PRO 40 HB3 0.02 0.04 0.15 -0.04 2.02 2.19 2en1A9 PRO 40 HG2 0.01 0.02 -0.01 -0.04 2.03 2.01 2en1A9 PRO 40 HG3 0.02 0.03 0.07 -0.04 2.03 2.11 2en1A9 PRO 40 HD2 0.02 0.07 0.18 -0.04 3.68 3.90 2en1A9 PRO 40 HD3 0.03 0.15 0.18 -0.04 3.65 3.97 2en1A9 SER 41 H 0.01 0.09 0.14 -0.55 8.46 8.15 2en1A9 SER 41 HA 0.01 -0.03 0.30 -0.75 4.49 4.01 2en1A9 SER 41 HB2 0.01 0.22 -0.14 -0.04 3.95 4.00 2en1A9 SER 41 HB3 0.00 -0.02 0.20 -0.04 3.93 4.07 2en1A9 GLY 42 H 0.00 0.01 -0.18 -0.55 8.43 7.72 2en1A9 GLY 42 HA2 0.00 0.25 0.78 -0.51 4.01 4.52 2en1A9 GLY 42 HA3 0.00 0.06 0.22 -0.51 4.01 3.78 2en1A9 PRO 43 HA 0.00 -0.01 0.38 -0.51 4.44 4.31 2en1A9 PRO 43 HB2 0.00 -0.03 0.05 -0.04 2.28 2.26 2en1A9 PRO 43 HB3 0.00 0.00 0.05 -0.04 2.02 2.03 2en1A9 PRO 43 HG2 0.00 0.01 0.16 -0.04 2.03 2.16 2en1A9 PRO 43 HG3 0.00 0.03 0.09 -0.04 2.03 2.10 2en1A9 PRO 43 HD2 0.00 0.12 0.27 -0.04 3.68 4.03 2en1A9 PRO 43 HD3 0.00 0.29 -0.01 -0.04 3.65 3.90 2en1A9 SER 44 H 0.00 0.20 0.15 -0.55 8.46 8.27 2en1A9 SER 44 HA 0.00 0.16 0.94 -0.75 4.49 4.84 2en1A9 SER 44 HB2 -0.00 0.05 -0.10 -0.04 3.95 3.86 2en1A9 SER 44 HB3 0.00 -0.03 0.17 -0.04 3.93 4.03 2en1A9 SER 45 H 0.00 0.17 -0.01 -0.55 8.46 8.07 2en1A9 SER 45 HA 0.00 -0.01 0.36 -0.75 4.49 4.09 2en1A9 SER 45 HB2 0.00 0.02 0.07 -0.04 3.95 4.01 2en1A9 SER 45 HB3 0.00 0.01 0.00 -0.04 3.93 3.91 2en1A9 GLY 46 H 0.00 0.08 0.09 -0.55 8.43 8.05 2en1A9 GLY 46 HA2 0.00 0.05 0.16 -0.51 4.01 3.71 2en1A9 GLY 46 HA3 0.00 0.19 0.33 -0.51 4.01 4.03