============================================================================= 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 -8.494 -0.142 -0.101 -99.200 -91.000 PHE 22 1.000 -2.547 1.642 6.606 -99.200 -91.000 HIS 24 0.900 -11.573 5.963 3.401 -99.200 -91.000 HIS 31 0.900 1.989 2.774 6.316 -99.200 -91.000 HIS 35 0.900 6.844 2.631 3.578 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2emgA9 GLY 1 HA2 -0.00 -0.03 0.12 -0.51 4.01 3.59 2emgA9 GLY 1 HA3 -0.00 -0.10 0.20 -0.51 4.01 3.60 2emgA9 SER 2 H -0.00 0.07 0.05 -0.55 8.46 8.03 2emgA9 SER 2 HA -0.00 -0.01 0.42 -0.75 4.49 4.15 2emgA9 SER 2 HB2 -0.00 -0.02 0.14 -0.04 3.95 4.02 2emgA9 SER 2 HB3 -0.00 0.06 -0.01 -0.04 3.93 3.94 2emgA9 SER 3 H -0.00 0.08 0.23 -0.55 8.46 8.22 2emgA9 SER 3 HA -0.00 0.08 0.51 -0.75 4.49 4.33 2emgA9 SER 3 HB2 -0.00 0.07 0.14 -0.04 3.95 4.11 2emgA9 SER 3 HB3 -0.00 -0.01 0.02 -0.04 3.93 3.90 2emgA9 GLY 4 H -0.00 0.09 0.13 -0.55 8.43 8.11 2emgA9 GLY 4 HA2 -0.00 0.00 0.33 -0.51 4.01 3.83 2emgA9 GLY 4 HA3 -0.00 -0.01 0.32 -0.51 4.01 3.81 2emgA9 SER 5 H -0.00 0.12 0.15 -0.55 8.46 8.18 2emgA9 SER 5 HA -0.00 0.16 0.96 -0.75 4.49 4.85 2emgA9 SER 5 HB2 -0.00 -0.05 0.19 -0.04 3.95 4.04 2emgA9 SER 5 HB3 -0.00 -0.00 0.04 -0.04 3.93 3.92 2emgA9 SER 6 H -0.00 0.23 0.12 -0.55 8.46 8.27 2emgA9 SER 6 HA -0.00 0.21 0.90 -0.75 4.49 4.85 2emgA9 SER 6 HB2 -0.00 0.02 -0.02 -0.04 3.95 3.91 2emgA9 SER 6 HB3 -0.01 -0.08 0.06 -0.04 3.93 3.86 2emgA9 GLY 7 H -0.01 0.10 0.00 -0.55 8.43 7.98 2emgA9 GLY 7 HA2 -0.01 -0.01 0.38 -0.51 4.01 3.86 2emgA9 GLY 7 HA3 -0.01 0.17 0.59 -0.51 4.01 4.26 2emgA9 THR 8 H -0.01 0.18 0.18 -0.55 8.28 8.08 2emgA9 THR 8 HA -0.01 0.25 0.96 -0.75 4.39 4.83 2emgA9 THR 8 HB -0.02 -0.06 0.04 -0.04 4.32 4.24 2emgA9 THR 8 HG23 -0.01 0.03 -0.09 -0.04 1.22 1.10 2emgA9 GLY 9 H -0.02 0.18 0.07 -0.55 8.43 8.11 2emgA9 GLY 9 HA2 -0.02 0.24 0.79 -0.51 4.01 4.51 2emgA9 GLY 9 HA3 -0.02 0.06 0.34 -0.51 4.01 3.88 2emgA9 GLU 10 H -0.03 0.19 -0.42 -0.55 8.60 7.80 2emgA9 GLU 10 HA -0.05 0.02 0.24 -0.75 4.29 3.75 2emgA9 GLU 10 HB2 -0.03 -0.02 -0.02 -0.04 2.09 1.97 2emgA9 GLU 10 HB3 -0.04 0.08 -0.08 -0.04 1.99 1.91 2emgA9 GLU 10 HG2 -0.04 -0.02 0.03 -0.04 2.34 2.26 2emgA9 GLU 10 HG3 -0.07 0.08 0.08 -0.04 2.34 2.39 2emgA9 ASN 11 H -0.05 -0.16 -0.52 -0.55 8.53 7.25 2emgA9 ASN 11 HA -0.06 0.13 0.32 -0.75 4.76 4.39 2emgA9 ASN 11 HB2 -0.04 -0.06 -0.07 -0.04 2.88 2.66 2emgA9 ASN 11 HB3 -0.04 -0.00 -0.14 -0.04 2.79 2.57 2emgA9 ASN 11 HD21 -0.02 0.03 0.03 -0.04 7.03 7.03 2emgA9 ASN 11 HD22 -0.02 -0.01 0.00 -0.04 7.74 7.67 2emgA9 PRO 12 HA -0.51 0.11 0.50 -0.51 4.44 4.04 2emgA9 PRO 12 HB2 -0.17 0.04 0.07 -0.04 2.28 2.19 2emgA9 PRO 12 HB3 -0.15 0.02 0.18 -0.04 2.02 2.03 2emgA9 PRO 12 HG2 0.08 0.04 0.22 -0.04 2.03 2.33 2emgA9 PRO 12 HG3 0.03 0.00 0.10 -0.04 2.03 2.13 2emgA9 PRO 12 HD2 -0.04 0.03 0.21 -0.04 3.68 3.84 2emgA9 PRO 12 HD3 -0.06 0.19 0.21 -0.04 3.65 3.95 2emgA9 PHE 13 H 0.01 0.21 0.09 -0.55 8.34 8.09 2emgA9 PHE 13 HA 0.03 0.15 0.53 -0.75 4.62 4.57 2emgA9 PHE 13 HB2 0.09 -0.09 -0.09 -0.04 3.15 3.03 2emgA9 PHE 13 HB3 0.04 -0.00 0.03 -0.04 3.06 3.08 2emgA9 PHE 13 HD2 0.02 0.09 -0.11 -0.04 7.28 7.24 2emgA9 PHE 13 HE2 -0.04 0.07 0.01 -0.04 7.38 7.38 2emgA9 PHE 13 HZ -0.07 -0.02 0.04 -0.04 7.32 7.23 2emgA9 ILE 14 H 0.17 0.25 0.12 -0.55 8.25 8.25 2emgA9 ILE 14 HA 0.15 0.40 0.97 -0.75 4.18 4.93 2emgA9 ILE 14 HB 0.06 -0.01 -0.09 -0.04 1.89 1.82 2emgA9 ILE 14 HG12 0.03 0.05 -0.21 -0.04 1.49 1.33 2emgA9 ILE 14 HG13 0.04 -0.13 -0.69 -0.04 1.21 0.39 2emgA9 ILE 14 HG23 0.05 0.03 -0.24 -0.04 0.93 0.73 2emgA9 ILE 14 HD13 0.01 0.00 -0.14 -0.04 0.88 0.71 2emgA9 CYS 15 H 0.14 0.51 0.29 -0.55 8.50 8.89 2emgA9 CYS 15 HA 0.14 0.14 0.63 -0.75 4.58 4.74 2emgA9 CYS 15 HB2 0.24 0.14 0.16 -0.04 2.97 3.47 2emgA9 CYS 15 HB3 0.22 -0.43 0.33 -0.04 2.97 3.04 2emgA9 SER 16 H 0.08 0.22 0.16 -0.55 8.46 8.37 2emgA9 SER 16 HA 0.03 0.16 0.46 -0.75 4.49 4.39 2emgA9 SER 16 HB2 0.04 0.02 0.12 -0.04 3.95 4.08 2emgA9 SER 16 HB3 0.02 0.02 0.16 -0.04 3.93 4.09 2emgA9 GLU 17 H 0.02 -0.02 -0.93 -0.55 8.60 7.12 2emgA9 GLU 17 HA -0.16 0.27 0.82 -0.75 4.29 4.46 2emgA9 GLU 17 HB2 -0.38 -0.18 -0.03 -0.04 2.09 1.46 2emgA9 GLU 17 HB3 -1.41 0.08 -0.08 -0.04 1.99 0.53 2emgA9 GLU 17 HG2 -0.10 0.09 -0.37 -0.04 2.34 1.92 2emgA9 GLU 17 HG3 -0.09 -0.01 -0.09 -0.04 2.34 2.11 2emgA9 CYS 18 H 0.05 -0.17 0.07 -0.55 8.50 7.90 2emgA9 CYS 18 HA 0.02 0.30 0.94 -0.75 4.58 5.09 2emgA9 CYS 18 HB2 0.14 0.07 -0.04 -0.04 2.97 3.09 2emgA9 CYS 18 HB3 0.23 0.08 -0.05 -0.04 2.97 3.19 2emgA9 GLY 19 H 0.12 -0.21 0.24 -0.55 8.43 8.04 2emgA9 GLY 19 HA2 0.04 0.11 0.33 -0.51 4.01 3.98 2emgA9 GLY 19 HA3 0.03 0.28 0.98 -0.51 4.01 4.78 2emgA9 LYS 20 H 0.09 -0.12 0.30 -0.55 8.42 8.14 2emgA9 LYS 20 HA -0.09 0.27 0.92 -0.75 4.32 4.67 2emgA9 LYS 20 HB2 -0.02 -0.03 0.04 -0.04 1.87 1.82 2emgA9 LYS 20 HB3 -0.18 -0.04 -0.00 -0.04 1.79 1.53 2emgA9 LYS 20 HG2 -0.56 0.09 0.07 -0.04 1.46 1.01 2emgA9 LYS 20 HG3 -0.16 0.06 0.06 -0.04 1.46 1.37 2emgA9 LYS 20 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 2emgA9 LYS 20 HD3 -0.31 -0.04 -0.05 -0.04 1.68 1.24 2emgA9 LYS 20 HE2 -0.49 0.04 0.01 -0.04 2.99 2.50 2emgA9 LYS 20 HE3 -0.15 0.02 0.01 -0.04 2.99 2.84 2emgA9 VAL 21 H -0.24 0.20 0.21 -0.55 8.24 7.86 2emgA9 VAL 21 HA 0.06 0.38 1.12 -0.75 4.13 4.94 2emgA9 VAL 21 HB -0.09 -0.03 0.12 -0.04 2.12 2.07 2emgA9 VAL 21 HG13 0.02 0.01 0.02 -0.04 0.97 0.98 2emgA9 VAL 21 HG23 -0.02 -0.02 -0.14 -0.04 0.95 0.73 2emgA9 PHE 22 H 0.28 0.42 0.19 -0.55 8.34 8.68 2emgA9 PHE 22 HA 0.03 0.20 0.89 -0.75 4.62 4.98 2emgA9 PHE 22 HB2 0.04 -0.01 -0.13 -0.04 3.15 3.01 2emgA9 PHE 22 HB3 0.03 -0.09 -0.01 -0.04 3.06 2.95 2emgA9 PHE 22 HD2 -0.02 -0.01 -0.22 -0.04 7.28 6.99 2emgA9 PHE 22 HE2 -0.27 -0.01 -0.13 -0.04 7.38 6.93 2emgA9 PHE 22 HZ -0.76 0.02 -0.08 -0.04 7.32 6.46 2emgA9 THR 23 H 0.20 0.14 0.14 -0.55 8.28 8.22 2emgA9 THR 23 HA 0.18 0.17 0.56 -0.75 4.39 4.55 2emgA9 THR 23 HB 0.15 -0.04 0.09 -0.04 4.32 4.48 2emgA9 THR 23 HG23 0.11 0.02 0.02 -0.04 1.22 1.33 2emgA9 HIS 24 H 0.23 0.05 0.01 -0.55 8.41 8.15 2emgA9 HIS 24 HA 0.01 0.29 0.96 -0.75 4.63 5.14 2emgA9 HIS 24 HB2 0.03 0.08 0.01 -0.04 3.26 3.34 2emgA9 HIS 24 HB3 -0.02 -0.15 0.08 -0.04 3.20 3.07 2emgA9 HIS 24 HD2 0.03 0.07 0.00 -0.04 6.97 7.03 2emgA9 HIS 24 HE1 -0.04 0.06 0.02 -0.04 7.75 7.75 2emgA9 LYS 25 H -0.72 0.31 0.10 -0.55 8.42 7.56 2emgA9 LYS 25 HA -0.69 0.08 0.30 -0.75 4.32 3.26 2emgA9 LYS 25 HB2 -1.19 0.12 0.12 -0.04 1.87 0.87 2emgA9 LYS 25 HB3 -0.43 -0.01 0.09 -0.04 1.79 1.40 2emgA9 LYS 25 HG2 -0.23 -0.00 -0.16 -0.04 1.46 1.03 2emgA9 LYS 25 HG3 -0.39 -0.02 0.03 -0.04 1.46 1.04 2emgA9 LYS 25 HD2 -0.19 0.06 0.02 -0.04 1.69 1.54 2emgA9 LYS 25 HD3 -0.19 0.01 0.01 -0.04 1.68 1.47 2emgA9 LYS 25 HE2 -0.04 0.04 -0.01 -0.04 2.99 2.94 2emgA9 LYS 25 HE3 -0.09 -0.03 -0.04 -0.04 2.99 2.80 2emgA9 THR 26 H 0.06 0.11 -0.28 -0.55 8.28 7.61 2emgA9 THR 26 HA -0.04 0.10 0.33 -0.75 4.39 4.02 2emgA9 THR 26 HB 0.23 0.01 0.07 -0.04 4.32 4.59 2emgA9 THR 26 HG23 -0.00 -0.02 -0.14 -0.04 1.22 1.02 2emgA9 ASN 27 H 0.01 0.25 -0.33 -0.55 8.53 7.92 2emgA9 ASN 27 HA -0.09 0.10 0.46 -0.75 4.76 4.48 2emgA9 ASN 27 HB2 0.08 0.08 0.17 -0.04 2.88 3.18 2emgA9 ASN 27 HB3 0.07 0.01 -0.03 -0.04 2.79 2.80 2emgA9 ASN 27 HD21 0.21 0.01 0.02 -0.04 7.03 7.23 2emgA9 ASN 27 HD22 0.08 0.04 0.02 -0.04 7.74 7.84 2emgA9 LEU 28 H -0.31 0.32 -0.16 -0.55 8.37 7.68 2emgA9 LEU 28 HA -1.34 0.02 0.36 -0.75 4.35 2.64 2emgA9 LEU 28 HB2 -0.16 -0.04 -0.07 -0.04 1.64 1.33 2emgA9 LEU 28 HB3 -0.25 0.10 0.13 -0.04 1.64 1.58 2emgA9 LEU 28 HG -0.09 0.04 -0.46 -0.04 1.64 1.09 2emgA9 LEU 28 HD13 0.10 -0.01 -0.23 -0.04 0.93 0.75 2emgA9 LEU 28 HD23 0.02 0.01 -0.10 -0.04 0.89 0.78 2emgA9 ILE 29 H -0.19 0.67 -0.10 -0.55 8.25 8.08 2emgA9 ILE 29 HA -0.07 0.03 0.38 -0.75 4.18 3.76 2emgA9 ILE 29 HB -0.08 0.09 0.08 -0.04 1.89 1.94 2emgA9 ILE 29 HG12 -0.07 -0.00 -0.01 -0.04 1.49 1.37 2emgA9 ILE 29 HG13 -0.13 0.09 0.01 -0.04 1.21 1.13 2emgA9 ILE 29 HG23 -0.04 -0.00 -0.05 -0.04 0.93 0.80 2emgA9 ILE 29 HD13 -0.08 -0.03 -0.12 -0.04 0.88 0.61 2emgA9 ILE 30 H -0.13 0.34 -0.32 -0.55 8.25 7.59 2emgA9 ILE 30 HA -0.06 0.08 0.48 -0.75 4.18 3.93 2emgA9 ILE 30 HB -0.07 0.06 0.13 -0.04 1.89 1.96 2emgA9 ILE 30 HG12 -0.04 -0.03 0.03 -0.04 1.49 1.40 2emgA9 ILE 30 HG13 -0.06 0.12 0.12 -0.04 1.21 1.35 2emgA9 ILE 30 HG23 -0.04 -0.01 -0.02 -0.04 0.93 0.82 2emgA9 ILE 30 HD13 -0.04 -0.04 -0.07 -0.04 0.88 0.69 2emgA9 HIS 31 H -0.15 0.44 -0.18 -0.55 8.41 7.97 2emgA9 HIS 31 HA -0.08 0.06 0.46 -0.75 4.63 4.32 2emgA9 HIS 31 HB2 -0.12 -0.01 0.09 -0.04 3.26 3.18 2emgA9 HIS 31 HB3 -0.59 0.08 0.22 -0.04 3.20 2.86 2emgA9 HIS 31 HD2 0.09 0.02 -0.12 -0.04 6.97 6.91 2emgA9 HIS 31 HE1 0.17 0.03 -0.05 -0.04 7.75 7.85 2emgA9 GLN 32 H 0.04 0.63 -0.06 -0.55 8.47 8.53 2emgA9 GLN 32 HA 0.13 -0.06 0.29 -0.75 4.36 3.97 2emgA9 GLN 32 HB2 0.02 0.22 0.06 -0.04 2.15 2.40 2emgA9 GLN 32 HB3 0.09 -0.02 0.03 -0.04 2.02 2.08 2emgA9 GLN 32 HG2 0.19 -0.15 0.04 -0.04 2.40 2.45 2emgA9 GLN 32 HG3 0.17 0.12 0.10 -0.04 2.39 2.73 2emgA9 GLN 32 HE21 0.09 -0.17 0.02 -0.04 6.97 6.87 2emgA9 GLN 32 HE22 0.04 0.03 -0.03 -0.04 7.69 7.69 2emgA9 LYS 33 H -0.11 0.24 -1.19 -0.55 8.42 6.80 2emgA9 LYS 33 HA -0.06 -0.02 0.41 -0.75 4.32 3.89 2emgA9 LYS 33 HB2 -0.10 0.13 0.16 -0.04 1.87 2.01 2emgA9 LYS 33 HB3 -0.07 -0.04 0.09 -0.04 1.79 1.73 2emgA9 LYS 33 HG2 -0.06 0.01 0.10 -0.04 1.46 1.47 2emgA9 LYS 33 HG3 -0.06 -0.01 0.19 -0.04 1.46 1.55 2emgA9 LYS 33 HD2 -0.04 -0.01 0.05 -0.04 1.69 1.65 2emgA9 LYS 33 HD3 -0.03 -0.05 0.05 -0.04 1.68 1.60 2emgA9 LYS 33 HE2 -0.04 0.07 -0.01 -0.04 2.99 2.97 2emgA9 LYS 33 HE3 -0.03 -0.04 0.01 -0.04 2.99 2.89 2emgA9 ILE 34 H -0.34 0.76 -0.09 -0.55 8.25 8.03 2emgA9 ILE 34 HA -0.18 0.06 0.34 -0.75 4.18 3.65 2emgA9 ILE 34 HB -0.29 -0.04 0.10 -0.04 1.89 1.62 2emgA9 ILE 34 HG12 -1.07 0.22 -0.05 -0.04 1.49 0.55 2emgA9 ILE 34 HG13 -1.60 0.03 -0.41 -0.04 1.21 -0.81 2emgA9 ILE 34 HG23 -0.25 -0.01 0.10 -0.04 0.93 0.73 2emgA9 ILE 34 HD13 -0.41 -0.04 -0.08 -0.04 0.88 0.32 2emgA9 HIS 35 H -0.23 0.44 -0.77 -0.55 8.41 7.31 2emgA9 HIS 35 HA -0.03 0.14 0.82 -0.75 4.63 4.81 2emgA9 HIS 35 HB2 -0.02 0.11 0.05 -0.04 3.26 3.35 2emgA9 HIS 35 HB3 -0.01 -0.02 0.03 -0.04 3.20 3.15 2emgA9 HIS 35 HD2 -0.01 0.10 -0.14 -0.04 6.97 6.87 2emgA9 HIS 35 HE1 0.23 -0.16 -0.08 -0.04 7.75 7.69 2emgA9 THR 36 H -0.01 0.19 0.09 -0.55 8.28 8.01 2emgA9 THR 36 HA 0.02 -0.00 0.43 -0.75 4.39 4.08 2emgA9 THR 36 HB -0.00 -0.05 0.05 -0.04 4.32 4.28 2emgA9 THR 36 HG23 0.00 0.01 -0.01 -0.04 1.22 1.18 2emgA9 GLY 37 H -0.02 0.47 -0.02 -0.55 8.43 8.31 2emgA9 GLY 37 HA2 -0.00 0.01 0.26 -0.51 4.01 3.77 2emgA9 GLY 37 HA3 -0.01 0.05 0.34 -0.51 4.01 3.88 2emgA9 GLU 38 H -0.01 0.02 0.11 -0.55 8.60 8.17 2emgA9 GLU 38 HA -0.02 0.23 0.94 -0.75 4.29 4.68 2emgA9 GLU 38 HB2 -0.01 -0.10 0.14 -0.04 2.09 2.08 2emgA9 GLU 38 HB3 -0.01 -0.00 -0.00 -0.04 1.99 1.93 2emgA9 GLU 38 HG2 -0.03 0.07 -0.08 -0.04 2.34 2.26 2emgA9 GLU 38 HG3 -0.02 0.00 -0.19 -0.04 2.34 2.10 2emgA9 ARG 39 H -0.01 -0.03 0.13 -0.55 8.46 8.00 2emgA9 ARG 39 HA -0.01 0.07 0.35 -0.75 4.34 4.00 2emgA9 ARG 39 HB2 -0.00 0.08 0.07 -0.04 1.90 2.00 2emgA9 ARG 39 HB3 -0.00 -0.04 0.13 -0.04 1.80 1.85 2emgA9 ARG 39 HG2 -0.00 -0.11 -0.02 -0.04 1.67 1.49 2emgA9 ARG 39 HG3 -0.00 0.07 -0.36 -0.04 1.67 1.34 2emgA9 ARG 39 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.16 2emgA9 ARG 39 HD3 -0.00 0.00 0.02 -0.04 3.22 3.20 2emgA9 PRO 40 HA -0.01 0.06 0.46 -0.51 4.44 4.44 2emgA9 PRO 40 HB2 -0.01 0.11 0.00 -0.04 2.28 2.34 2emgA9 PRO 40 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 2emgA9 PRO 40 HG2 -0.00 0.01 0.11 -0.04 2.03 2.11 2emgA9 PRO 40 HG3 -0.00 0.02 0.09 -0.04 2.03 2.10 2emgA9 PRO 40 HD2 -0.00 0.03 0.20 -0.04 3.68 3.86 2emgA9 PRO 40 HD3 -0.01 0.14 0.18 -0.04 3.65 3.93 2emgA9 SER 41 H -0.01 0.12 0.15 -0.55 8.46 8.18 2emgA9 SER 41 HA -0.00 -0.05 0.28 -0.75 4.49 3.96 2emgA9 SER 41 HB2 -0.01 0.04 0.10 -0.04 3.95 4.04 2emgA9 SER 41 HB3 -0.01 -0.02 0.08 -0.04 3.93 3.95 2emgA9 GLY 42 H -0.00 -0.02 0.01 -0.55 8.43 7.87 2emgA9 GLY 42 HA2 -0.00 0.11 0.55 -0.51 4.01 4.16 2emgA9 GLY 42 HA3 -0.00 0.08 0.37 -0.51 4.01 3.96 2emgA9 PRO 43 HA -0.00 0.13 0.46 -0.51 4.44 4.52 2emgA9 PRO 43 HB2 -0.00 -0.07 0.03 -0.04 2.28 2.19 2emgA9 PRO 43 HB3 -0.00 0.08 0.12 -0.04 2.02 2.18 2emgA9 PRO 43 HG2 -0.00 -0.07 0.15 -0.04 2.03 2.06 2emgA9 PRO 43 HG3 -0.00 0.11 0.10 -0.04 2.03 2.19 2emgA9 PRO 43 HD2 -0.00 0.15 0.20 -0.04 3.68 3.99 2emgA9 PRO 43 HD3 -0.00 0.19 0.17 -0.04 3.65 3.96 2emgA9 SER 44 H -0.00 0.12 -0.02 -0.55 8.46 8.01 2emgA9 SER 44 HA -0.00 0.03 0.26 -0.75 4.49 4.03 2emgA9 SER 44 HB2 -0.00 0.05 0.08 -0.04 3.95 4.04 2emgA9 SER 44 HB3 -0.00 -0.11 -0.17 -0.04 3.93 3.61 2emgA9 SER 45 H -0.00 -0.05 -0.35 -0.55 8.46 7.52 2emgA9 SER 45 HA -0.00 -0.06 0.22 -0.75 4.49 3.90 2emgA9 SER 45 HB2 0.00 0.15 -0.16 -0.04 3.95 3.90 2emgA9 SER 45 HB3 0.00 -0.01 0.17 -0.04 3.93 4.05 2emgA9 GLY 46 H -0.00 0.33 -0.42 -0.55 8.43 7.80 2emgA9 GLY 46 HA2 -0.00 -0.03 0.17 -0.51 4.01 3.64 2emgA9 GLY 46 HA3 -0.00 0.11 0.52 -0.51 4.01 4.13