============================================================================= 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 -8.312 -0.002 -0.672 -99.200 -91.000 PHE 22 1.000 -2.462 1.643 6.188 -99.200 -91.000 HIS 24 0.900 -8.973 5.106 6.906 -99.200 -91.000 HIS 31 0.900 2.280 3.073 6.428 -99.200 -91.000 HIS 35 0.900 6.726 2.703 3.385 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2emgA16 GLY 1 HA2 0.00 -0.12 0.22 -0.51 4.01 3.61 2emgA16 GLY 1 HA3 0.00 -0.00 0.10 -0.51 4.01 3.60 2emgA16 SER 2 H 0.00 0.03 0.13 -0.55 8.46 8.07 2emgA16 SER 2 HA 0.00 0.23 0.91 -0.75 4.49 4.88 2emgA16 SER 2 HB2 0.00 -0.00 0.04 -0.04 3.95 3.95 2emgA16 SER 2 HB3 0.00 -0.04 0.08 -0.04 3.93 3.93 2emgA16 SER 3 H 0.00 0.09 0.21 -0.55 8.46 8.21 2emgA16 SER 3 HA 0.00 0.20 0.67 -0.75 4.49 4.61 2emgA16 SER 3 HB2 0.00 -0.05 0.08 -0.04 3.95 3.94 2emgA16 SER 3 HB3 0.00 0.11 -0.11 -0.04 3.93 3.90 2emgA16 GLY 4 H 0.00 0.14 0.04 -0.55 8.43 8.07 2emgA16 GLY 4 HA2 0.00 -0.00 0.31 -0.51 4.01 3.81 2emgA16 GLY 4 HA3 0.00 0.18 0.77 -0.51 4.01 4.44 2emgA16 SER 5 H 0.00 0.21 0.15 -0.55 8.46 8.27 2emgA16 SER 5 HA -0.00 0.10 0.76 -0.75 4.49 4.59 2emgA16 SER 5 HB2 -0.00 0.05 0.08 -0.04 3.95 4.04 2emgA16 SER 5 HB3 0.00 0.01 -0.20 -0.04 3.93 3.70 2emgA16 SER 6 H -0.00 0.11 0.13 -0.55 8.46 8.15 2emgA16 SER 6 HA -0.00 0.08 0.46 -0.75 4.49 4.28 2emgA16 SER 6 HB2 -0.00 0.02 0.11 -0.04 3.95 4.03 2emgA16 SER 6 HB3 -0.00 0.03 0.06 -0.04 3.93 3.97 2emgA16 GLY 7 H -0.00 0.10 0.05 -0.55 8.43 8.03 2emgA16 GLY 7 HA2 -0.00 0.17 0.65 -0.51 4.01 4.32 2emgA16 GLY 7 HA3 0.00 0.08 0.34 -0.51 4.01 3.91 2emgA16 THR 8 H -0.00 0.24 0.04 -0.55 8.28 8.01 2emgA16 THR 8 HA -0.00 0.18 0.74 -0.75 4.39 4.55 2emgA16 THR 8 HB -0.00 0.05 -0.15 -0.04 4.32 4.17 2emgA16 THR 8 HG23 -0.00 -0.01 -0.06 -0.04 1.22 1.10 2emgA16 GLY 9 H -0.01 0.25 0.15 -0.55 8.43 8.27 2emgA16 GLY 9 HA2 -0.01 0.03 0.31 -0.51 4.01 3.83 2emgA16 GLY 9 HA3 -0.01 0.15 0.41 -0.51 4.01 4.04 2emgA16 GLU 10 H -0.02 0.16 0.08 -0.55 8.60 8.27 2emgA16 GLU 10 HA -0.03 0.11 0.58 -0.75 4.29 4.20 2emgA16 GLU 10 HB2 -0.02 -0.01 0.20 -0.04 2.09 2.22 2emgA16 GLU 10 HB3 -0.03 0.04 0.05 -0.04 1.99 2.01 2emgA16 GLU 10 HG2 -0.02 0.03 -0.01 -0.04 2.34 2.29 2emgA16 GLU 10 HG3 -0.02 -0.03 0.04 -0.04 2.34 2.30 2emgA16 ASN 11 H -0.05 0.33 0.22 -0.55 8.53 8.49 2emgA16 ASN 11 HA -0.05 0.22 0.84 -0.75 4.76 5.02 2emgA16 ASN 11 HB2 -0.03 0.02 -0.15 -0.04 2.88 2.68 2emgA16 ASN 11 HB3 -0.03 -0.07 -0.15 -0.04 2.79 2.50 2emgA16 ASN 11 HD21 -0.02 -0.02 -0.26 -0.04 7.03 6.69 2emgA16 ASN 11 HD22 -0.03 0.27 -0.16 -0.04 7.74 7.78 2emgA16 PRO 12 HA -0.43 0.10 0.45 -0.51 4.44 4.05 2emgA16 PRO 12 HB2 -0.22 0.06 0.00 -0.04 2.28 2.08 2emgA16 PRO 12 HB3 -0.15 0.03 0.09 -0.04 2.02 1.95 2emgA16 PRO 12 HG2 0.04 -0.01 0.08 -0.04 2.03 2.10 2emgA16 PRO 12 HG3 0.01 0.05 0.02 -0.04 2.03 2.08 2emgA16 PRO 12 HD2 -0.04 0.08 0.13 -0.04 3.68 3.81 2emgA16 PRO 12 HD3 -0.06 0.19 0.13 -0.04 3.65 3.88 2emgA16 PHE 13 H 0.01 0.16 -0.04 -0.55 8.34 7.92 2emgA16 PHE 13 HA 0.05 0.14 0.60 -0.75 4.62 4.65 2emgA16 PHE 13 HB2 0.11 -0.02 0.05 -0.04 3.15 3.25 2emgA16 PHE 13 HB3 0.06 0.01 0.02 -0.04 3.06 3.11 2emgA16 PHE 13 HD2 0.05 0.05 -0.03 -0.04 7.28 7.31 2emgA16 PHE 13 HE2 0.03 0.00 0.03 -0.04 7.38 7.40 2emgA16 PHE 13 HZ 0.02 -0.00 0.03 -0.04 7.32 7.34 2emgA16 ILE 14 H 0.16 0.23 0.08 -0.55 8.25 8.17 2emgA16 ILE 14 HA 0.13 0.35 0.82 -0.75 4.18 4.72 2emgA16 ILE 14 HB 0.06 0.02 -0.10 -0.04 1.89 1.83 2emgA16 ILE 14 HG12 0.03 -0.11 -0.43 -0.04 1.49 0.94 2emgA16 ILE 14 HG13 0.01 0.08 -0.23 -0.04 1.21 1.03 2emgA16 ILE 14 HG23 0.04 -0.02 -0.37 -0.04 0.93 0.54 2emgA16 ILE 14 HD13 0.00 0.02 -0.34 -0.04 0.88 0.52 2emgA16 CYS 15 H 0.12 0.23 0.07 -0.55 8.50 8.38 2emgA16 CYS 15 HA 0.16 0.20 0.76 -0.75 4.58 4.94 2emgA16 CYS 15 HB2 0.31 0.21 0.20 -0.04 2.97 3.64 2emgA16 CYS 15 HB3 0.21 -0.47 0.39 -0.04 2.97 3.07 2emgA16 SER 16 H 0.08 0.35 0.08 -0.55 8.46 8.43 2emgA16 SER 16 HA 0.03 0.08 0.17 -0.75 4.49 4.02 2emgA16 SER 16 HB2 0.03 -0.04 0.05 -0.04 3.95 3.95 2emgA16 SER 16 HB3 0.01 0.07 0.01 -0.04 3.93 3.98 2emgA16 GLU 17 H 0.04 -0.16 -0.85 -0.55 8.60 7.08 2emgA16 GLU 17 HA -0.13 0.10 0.40 -0.75 4.29 3.91 2emgA16 GLU 17 HB2 -0.10 -0.19 0.11 -0.04 2.09 1.87 2emgA16 GLU 17 HB3 -1.08 0.09 -0.01 -0.04 1.99 0.95 2emgA16 GLU 17 HG2 -0.13 0.04 0.03 -0.04 2.34 2.24 2emgA16 GLU 17 HG3 -0.21 0.07 -0.00 -0.04 2.34 2.16 2emgA16 CYS 18 H 0.14 -0.12 0.07 -0.55 8.50 8.05 2emgA16 CYS 18 HA 0.04 0.24 0.82 -0.75 4.58 4.93 2emgA16 CYS 18 HB2 0.13 0.05 -0.05 -0.04 2.97 3.06 2emgA16 CYS 18 HB3 0.24 0.04 0.00 -0.04 2.97 3.22 2emgA16 GLY 19 H 0.12 -0.17 0.22 -0.55 8.43 8.05 2emgA16 GLY 19 HA2 0.04 -0.04 0.09 -0.51 4.01 3.60 2emgA16 GLY 19 HA3 0.02 0.30 0.88 -0.51 4.01 4.69 2emgA16 LYS 20 H 0.06 -0.07 0.24 -0.55 8.42 8.09 2emgA16 LYS 20 HA -0.16 0.24 0.85 -0.75 4.32 4.49 2emgA16 LYS 20 HB2 -0.15 -0.01 0.04 -0.04 1.87 1.71 2emgA16 LYS 20 HB3 -0.41 -0.05 0.02 -0.04 1.79 1.31 2emgA16 LYS 20 HG2 -0.72 0.09 -0.06 -0.04 1.46 0.73 2emgA16 LYS 20 HG3 -0.24 0.06 0.02 -0.04 1.46 1.25 2emgA16 LYS 20 HD2 -0.40 -0.06 -0.06 -0.04 1.69 1.14 2emgA16 LYS 20 HD3 -0.26 0.03 -0.04 -0.04 1.68 1.37 2emgA16 LYS 20 HE2 -0.05 0.04 -0.05 -0.04 2.99 2.89 2emgA16 LYS 20 HE3 0.05 -0.04 -0.04 -0.04 2.99 2.91 2emgA16 VAL 21 H -0.25 0.20 0.16 -0.55 8.24 7.80 2emgA16 VAL 21 HA -0.02 0.40 0.91 -0.75 4.13 4.67 2emgA16 VAL 21 HB -0.05 0.02 -0.02 -0.04 2.12 2.02 2emgA16 VAL 21 HG13 -0.11 -0.01 0.04 -0.04 0.97 0.85 2emgA16 VAL 21 HG23 0.00 -0.01 -0.12 -0.04 0.95 0.79 2emgA16 PHE 22 H 0.24 0.55 0.25 -0.55 8.34 8.82 2emgA16 PHE 22 HA 0.03 0.19 0.94 -0.75 4.62 5.04 2emgA16 PHE 22 HB2 -0.02 -0.00 -0.06 -0.04 3.15 3.04 2emgA16 PHE 22 HB3 -0.13 -0.06 -0.04 -0.04 3.06 2.78 2emgA16 PHE 22 HD2 -0.06 0.04 -0.12 -0.04 7.28 7.10 2emgA16 PHE 22 HE2 -0.18 0.01 -0.09 -0.04 7.38 7.08 2emgA16 PHE 22 HZ -1.04 0.01 -0.08 -0.04 7.32 6.16 2emgA16 THR 23 H 0.25 0.22 0.12 -0.55 8.28 8.32 2emgA16 THR 23 HA 0.18 0.11 0.40 -0.75 4.39 4.32 2emgA16 THR 23 HB 0.13 0.04 0.07 -0.04 4.32 4.51 2emgA16 THR 23 HG23 0.07 0.02 0.04 -0.04 1.22 1.31 2emgA16 HIS 24 H 0.36 0.02 -0.50 -0.55 8.41 7.74 2emgA16 HIS 24 HA 0.11 0.22 0.78 -0.75 4.63 4.99 2emgA16 HIS 24 HB2 0.00 -0.05 0.02 -0.04 3.26 3.19 2emgA16 HIS 24 HB3 0.05 0.17 -0.09 -0.04 3.20 3.29 2emgA16 HIS 24 HD2 0.12 -0.14 0.01 -0.04 6.97 6.92 2emgA16 HIS 24 HE1 0.02 0.09 0.00 -0.04 7.75 7.83 2emgA16 LYS 25 H -0.27 0.30 0.05 -0.55 8.42 7.94 2emgA16 LYS 25 HA -0.52 0.06 0.31 -0.75 4.32 3.42 2emgA16 LYS 25 HB2 -1.16 0.08 0.14 -0.04 1.87 0.89 2emgA16 LYS 25 HB3 -0.40 0.01 0.02 -0.04 1.79 1.38 2emgA16 LYS 25 HG2 -0.38 -0.05 -0.03 -0.04 1.46 0.96 2emgA16 LYS 25 HG3 -0.97 0.04 0.05 -0.04 1.46 0.53 2emgA16 LYS 25 HD2 -0.27 -0.00 -0.01 -0.04 1.69 1.36 2emgA16 LYS 25 HD3 -0.21 0.03 -0.00 -0.04 1.68 1.46 2emgA16 LYS 25 HE2 -0.08 0.05 0.04 -0.04 2.99 2.96 2emgA16 LYS 25 HE3 -1.00 -0.02 0.04 -0.04 2.99 1.97 2emgA16 THR 26 H -0.17 0.08 -0.40 -0.55 8.28 7.25 2emgA16 THR 26 HA -0.15 0.07 0.31 -0.75 4.39 3.86 2emgA16 THR 26 HB 0.04 -0.05 0.04 -0.04 4.32 4.31 2emgA16 THR 26 HG23 -0.02 0.02 -0.08 -0.04 1.22 1.10 2emgA16 ASN 27 H -0.71 0.30 -0.12 -0.55 8.53 7.46 2emgA16 ASN 27 HA -0.28 0.06 0.39 -0.75 4.76 4.18 2emgA16 ASN 27 HB2 -1.12 -0.01 0.13 -0.04 2.88 1.84 2emgA16 ASN 27 HB3 -0.38 -0.04 0.04 -0.04 2.79 2.37 2emgA16 ASN 27 HD21 0.27 -0.02 0.03 -0.04 7.03 7.27 2emgA16 ASN 27 HD22 0.18 0.05 0.00 -0.04 7.74 7.93 2emgA16 LEU 28 H -0.63 0.26 -0.19 -0.55 8.37 7.26 2emgA16 LEU 28 HA -1.66 -0.02 0.36 -0.75 4.35 2.28 2emgA16 LEU 28 HB2 -0.25 -0.03 -0.00 -0.04 1.64 1.32 2emgA16 LEU 28 HB3 -0.33 0.15 0.17 -0.04 1.64 1.59 2emgA16 LEU 28 HG -0.13 0.02 -0.37 -0.04 1.64 1.12 2emgA16 LEU 28 HD13 0.15 0.01 -0.16 -0.04 0.93 0.89 2emgA16 LEU 28 HD23 0.02 0.02 -0.09 -0.04 0.89 0.79 2emgA16 ILE 29 H -0.30 0.67 -0.12 -0.55 8.25 7.94 2emgA16 ILE 29 HA -0.12 0.00 0.39 -0.75 4.18 3.70 2emgA16 ILE 29 HB -0.15 0.15 0.10 -0.04 1.89 1.94 2emgA16 ILE 29 HG12 -0.11 -0.00 -0.01 -0.04 1.49 1.32 2emgA16 ILE 29 HG13 -0.19 0.00 -0.05 -0.04 1.21 0.92 2emgA16 ILE 29 HG23 -0.08 -0.01 -0.08 -0.04 0.93 0.72 2emgA16 ILE 29 HD13 -0.13 -0.02 -0.10 -0.04 0.88 0.59 2emgA16 ILE 30 H -0.21 0.46 -0.20 -0.55 8.25 7.75 2emgA16 ILE 30 HA -0.09 0.07 0.52 -0.75 4.18 3.92 2emgA16 ILE 30 HB -0.12 0.06 0.14 -0.04 1.89 1.92 2emgA16 ILE 30 HG12 -0.07 -0.02 -0.01 -0.04 1.49 1.36 2emgA16 ILE 30 HG13 -0.11 0.22 0.05 -0.04 1.21 1.33 2emgA16 ILE 30 HG23 -0.05 -0.01 -0.03 -0.04 0.93 0.80 2emgA16 ILE 30 HD13 -0.04 -0.03 -0.07 -0.04 0.88 0.70 2emgA16 HIS 31 H -0.20 0.58 -0.08 -0.55 8.41 8.17 2emgA16 HIS 31 HA -0.10 0.07 0.51 -0.75 4.63 4.35 2emgA16 HIS 31 HB2 -0.07 -0.01 0.06 -0.04 3.26 3.20 2emgA16 HIS 31 HB3 -0.52 0.05 0.21 -0.04 3.20 2.90 2emgA16 HIS 31 HD2 0.08 -0.02 -0.06 -0.04 6.97 6.93 2emgA16 HIS 31 HE1 0.07 0.04 -0.06 -0.04 7.75 7.76 2emgA16 GLN 32 H 0.03 0.67 0.10 -0.55 8.47 8.72 2emgA16 GLN 32 HA 0.08 -0.06 0.32 -0.75 4.36 3.95 2emgA16 GLN 32 HB2 -0.01 0.16 0.07 -0.04 2.15 2.33 2emgA16 GLN 32 HB3 0.09 -0.03 0.02 -0.04 2.02 2.05 2emgA16 GLN 32 HG2 0.21 -0.15 0.08 -0.04 2.40 2.51 2emgA16 GLN 32 HG3 0.12 0.15 0.14 -0.04 2.39 2.75 2emgA16 GLN 32 HE21 0.09 -0.09 -0.00 -0.04 6.97 6.92 2emgA16 GLN 32 HE22 0.03 0.02 -0.03 -0.04 7.69 7.66 2emgA16 LYS 33 H -0.12 0.18 -1.14 -0.55 8.42 6.78 2emgA16 LYS 33 HA -0.06 -0.02 0.33 -0.75 4.32 3.81 2emgA16 LYS 33 HB2 -0.11 0.21 0.14 -0.04 1.87 2.07 2emgA16 LYS 33 HB3 -0.07 -0.06 0.01 -0.04 1.79 1.62 2emgA16 LYS 33 HG2 -0.06 -0.07 0.05 -0.04 1.46 1.33 2emgA16 LYS 33 HG3 -0.08 0.13 0.13 -0.04 1.46 1.60 2emgA16 LYS 33 HD2 -0.05 0.01 0.07 -0.04 1.69 1.67 2emgA16 LYS 33 HD3 -0.05 -0.04 0.02 -0.04 1.68 1.57 2emgA16 LYS 33 HE2 -0.04 -0.04 -0.00 -0.04 2.99 2.87 2emgA16 LYS 33 HE3 -0.04 -0.01 0.00 -0.04 2.99 2.90 2emgA16 ILE 34 H -0.29 0.70 0.01 -0.55 8.25 8.11 2emgA16 ILE 34 HA -0.15 0.06 0.29 -0.75 4.18 3.63 2emgA16 ILE 34 HB -0.23 -0.02 0.04 -0.04 1.89 1.65 2emgA16 ILE 34 HG12 -1.08 0.16 -0.10 -0.04 1.49 0.43 2emgA16 ILE 34 HG13 -1.04 0.03 -0.29 -0.04 1.21 -0.14 2emgA16 ILE 34 HG23 -0.23 -0.02 0.11 -0.04 0.93 0.75 2emgA16 ILE 34 HD13 -0.44 -0.03 -0.10 -0.04 0.88 0.27 2emgA16 HIS 35 H -0.28 0.50 -0.75 -0.55 8.41 7.34 2emgA16 HIS 35 HA -0.04 0.07 0.57 -0.75 4.63 4.47 2emgA16 HIS 35 HB2 -0.03 0.20 0.15 -0.04 3.26 3.54 2emgA16 HIS 35 HB3 -0.01 -0.05 0.04 -0.04 3.20 3.14 2emgA16 HIS 35 HD2 -0.01 0.07 -0.08 -0.04 6.97 6.90 2emgA16 HIS 35 HE1 0.29 -0.19 0.01 -0.04 7.75 7.82 2emgA16 THR 36 H 0.01 0.41 0.12 -0.55 8.28 8.27 2emgA16 THR 36 HA 0.02 0.10 0.71 -0.75 4.39 4.47 2emgA16 THR 36 HB 0.02 -0.05 0.08 -0.04 4.32 4.32 2emgA16 THR 36 HG23 -0.02 0.05 -0.04 -0.04 1.22 1.17 2emgA16 GLY 37 H -0.03 0.32 -0.48 -0.55 8.43 7.70 2emgA16 GLY 37 HA2 -0.02 0.17 0.80 -0.51 4.01 4.45 2emgA16 GLY 37 HA3 -0.03 -0.05 0.25 -0.51 4.01 3.67 2emgA16 GLU 38 H -0.00 0.19 -0.27 -0.55 8.60 7.97 2emgA16 GLU 38 HA -0.01 0.12 0.72 -0.75 4.29 4.37 2emgA16 GLU 38 HB2 0.01 0.02 0.13 -0.04 2.09 2.21 2emgA16 GLU 38 HB3 0.01 -0.06 -0.02 -0.04 1.99 1.87 2emgA16 GLU 38 HG2 0.02 0.26 0.10 -0.04 2.34 2.68 2emgA16 GLU 38 HG3 0.04 -0.08 0.05 -0.04 2.34 2.30 2emgA16 ARG 39 H -0.01 0.28 0.15 -0.55 8.46 8.33 2emgA16 ARG 39 HA -0.00 0.20 0.91 -0.75 4.34 4.69 2emgA16 ARG 39 HB2 -0.01 0.04 0.06 -0.04 1.90 1.95 2emgA16 ARG 39 HB3 -0.00 -0.09 -0.01 -0.04 1.80 1.65 2emgA16 ARG 39 HG2 -0.01 -0.01 -0.08 -0.04 1.67 1.53 2emgA16 ARG 39 HG3 -0.01 -0.00 -0.72 -0.04 1.67 0.89 2emgA16 ARG 39 HD2 -0.01 0.05 -0.10 -0.04 3.22 3.12 2emgA16 ARG 39 HD3 -0.01 -0.04 -0.05 -0.04 3.22 3.08 2emgA16 PRO 40 HA 0.00 0.11 0.41 -0.51 4.44 4.46 2emgA16 PRO 40 HB2 0.00 0.10 -0.15 -0.04 2.28 2.20 2emgA16 PRO 40 HB3 0.00 0.01 0.11 -0.04 2.02 2.11 2emgA16 PRO 40 HG2 -0.00 -0.08 0.01 -0.04 2.03 1.92 2emgA16 PRO 40 HG3 0.00 0.00 0.05 -0.04 2.03 2.04 2emgA16 PRO 40 HD2 -0.00 0.09 0.23 -0.04 3.68 3.96 2emgA16 PRO 40 HD3 0.00 0.19 0.10 -0.04 3.65 3.90 2emgA16 SER 41 H -0.00 0.08 -0.18 -0.55 8.46 7.81 2emgA16 SER 41 HA -0.00 -0.02 0.24 -0.75 4.49 3.96 2emgA16 SER 41 HB2 -0.00 -0.04 0.14 -0.04 3.95 4.01 2emgA16 SER 41 HB3 -0.00 -0.01 -0.15 -0.04 3.93 3.73 2emgA16 GLY 42 H -0.00 -0.01 -0.56 -0.55 8.43 7.31 2emgA16 GLY 42 HA2 -0.00 -0.03 0.27 -0.51 4.01 3.73 2emgA16 GLY 42 HA3 0.00 0.18 0.51 -0.51 4.01 4.18 2emgA16 PRO 43 HA 0.00 0.02 0.46 -0.51 4.44 4.41 2emgA16 PRO 43 HB2 0.00 0.07 -0.05 -0.04 2.28 2.25 2emgA16 PRO 43 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 2emgA16 PRO 43 HG2 0.00 0.01 0.10 -0.04 2.03 2.09 2emgA16 PRO 43 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 2emgA16 PRO 43 HD2 0.00 0.36 0.01 -0.04 3.68 4.00 2emgA16 PRO 43 HD3 0.00 0.10 0.12 -0.04 3.65 3.83 2emgA16 SER 44 H 0.00 0.13 0.19 -0.55 8.46 8.24 2emgA16 SER 44 HA 0.00 0.15 0.81 -0.75 4.49 4.70 2emgA16 SER 44 HB2 0.00 0.07 0.05 -0.04 3.95 4.03 2emgA16 SER 44 HB3 0.00 0.03 0.02 -0.04 3.93 3.94 2emgA16 SER 45 H 0.00 0.14 0.13 -0.55 8.46 8.18 2emgA16 SER 45 HA 0.00 0.02 0.32 -0.75 4.49 4.07 2emgA16 SER 45 HB2 0.00 -0.05 -0.05 -0.04 3.95 3.81 2emgA16 SER 45 HB3 0.00 0.17 0.04 -0.04 3.93 4.10 2emgA16 GLY 46 H 0.00 0.04 -0.39 -0.55 8.43 7.53 2emgA16 GLY 46 HA2 0.00 0.12 0.03 -0.51 4.01 3.66 2emgA16 GLY 46 HA3 0.01 0.04 0.06 -0.51 4.01 3.61