============================================================================= 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 -8.437 -0.414 -0.023 -99.200 -91.000 PHE 22 1.000 -2.225 1.317 6.148 -99.200 -91.000 HIS 24 0.900 -11.121 6.394 3.836 -99.200 -91.000 HIS 31 0.900 2.038 2.901 6.544 -99.200 -91.000 HIS 35 0.900 6.867 2.652 3.769 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2emgA2 GLY 1 HA2 -0.00 -0.01 0.18 -0.51 4.01 3.68 2emgA2 GLY 1 HA3 -0.00 -0.05 0.18 -0.51 4.01 3.62 2emgA2 SER 2 H -0.00 0.14 0.03 -0.55 8.46 8.08 2emgA2 SER 2 HA -0.00 0.08 0.45 -0.75 4.49 4.26 2emgA2 SER 2 HB2 -0.00 0.01 0.19 -0.04 3.95 4.11 2emgA2 SER 2 HB3 -0.00 -0.02 0.11 -0.04 3.93 3.98 2emgA2 SER 3 H -0.00 0.48 0.24 -0.55 8.46 8.63 2emgA2 SER 3 HA -0.00 0.10 0.65 -0.75 4.49 4.48 2emgA2 SER 3 HB2 -0.00 -0.06 0.09 -0.04 3.95 3.94 2emgA2 SER 3 HB3 -0.00 0.10 0.03 -0.04 3.93 4.02 2emgA2 GLY 4 H -0.00 0.37 0.03 -0.55 8.43 8.28 2emgA2 GLY 4 HA2 -0.00 0.19 0.64 -0.51 4.01 4.32 2emgA2 GLY 4 HA3 -0.00 0.03 0.33 -0.51 4.01 3.85 2emgA2 SER 5 H -0.00 0.23 -0.63 -0.55 8.46 7.50 2emgA2 SER 5 HA -0.00 0.07 0.47 -0.75 4.49 4.28 2emgA2 SER 5 HB2 -0.00 -0.01 0.05 -0.04 3.95 3.94 2emgA2 SER 5 HB3 -0.00 0.02 0.18 -0.04 3.93 4.09 2emgA2 SER 6 H -0.01 0.54 0.38 -0.55 8.46 8.83 2emgA2 SER 6 HA -0.01 0.13 0.61 -0.75 4.49 4.47 2emgA2 SER 6 HB2 -0.01 0.13 -0.31 -0.04 3.95 3.72 2emgA2 SER 6 HB3 -0.01 -0.02 -0.10 -0.04 3.93 3.76 2emgA2 GLY 7 H -0.01 0.22 0.08 -0.55 8.43 8.17 2emgA2 GLY 7 HA2 -0.02 0.12 0.59 -0.51 4.01 4.18 2emgA2 GLY 7 HA3 -0.02 0.09 0.41 -0.51 4.01 3.98 2emgA2 THR 8 H -0.01 0.46 -0.68 -0.55 8.28 7.50 2emgA2 THR 8 HA -0.01 0.09 0.34 -0.75 4.39 4.06 2emgA2 THR 8 HB -0.01 0.03 0.01 -0.04 4.32 4.32 2emgA2 THR 8 HG23 -0.01 0.01 -0.00 -0.04 1.22 1.18 2emgA2 GLY 9 H -0.02 0.07 -0.21 -0.55 8.43 7.73 2emgA2 GLY 9 HA2 -0.02 0.13 0.43 -0.51 4.01 4.04 2emgA2 GLY 9 HA3 -0.02 -0.01 0.23 -0.51 4.01 3.69 2emgA2 GLU 10 H -0.03 0.06 -0.36 -0.55 8.60 7.72 2emgA2 GLU 10 HA -0.05 0.02 0.26 -0.75 4.29 3.77 2emgA2 GLU 10 HB2 -0.03 0.23 -0.12 -0.04 2.09 2.13 2emgA2 GLU 10 HB3 -0.03 -0.07 0.19 -0.04 1.99 2.03 2emgA2 GLU 10 HG2 -0.03 -0.05 0.01 -0.04 2.34 2.23 2emgA2 GLU 10 HG3 -0.02 0.12 -0.22 -0.04 2.34 2.18 2emgA2 ASN 11 H -0.06 -0.01 -0.16 -0.55 8.53 7.75 2emgA2 ASN 11 HA -0.07 0.26 0.82 -0.75 4.76 5.02 2emgA2 ASN 11 HB2 -0.04 0.00 -0.07 -0.04 2.88 2.73 2emgA2 ASN 11 HB3 -0.03 0.05 -0.18 -0.04 2.79 2.58 2emgA2 ASN 11 HD21 -0.02 0.01 -0.10 -0.04 7.03 6.89 2emgA2 ASN 11 HD22 -0.03 -0.06 -0.11 -0.04 7.74 7.51 2emgA2 PRO 12 HA -0.58 0.08 0.44 -0.51 4.44 3.86 2emgA2 PRO 12 HB2 -0.48 0.08 0.04 -0.04 2.28 1.87 2emgA2 PRO 12 HB3 -0.24 0.01 0.12 -0.04 2.02 1.87 2emgA2 PRO 12 HG2 0.03 0.01 0.18 -0.04 2.03 2.21 2emgA2 PRO 12 HG3 -0.01 0.02 0.07 -0.04 2.03 2.08 2emgA2 PRO 12 HD2 -0.06 0.08 0.20 -0.04 3.68 3.86 2emgA2 PRO 12 HD3 -0.08 0.22 0.20 -0.04 3.65 3.94 2emgA2 PHE 13 H -0.04 0.22 0.07 -0.55 8.34 8.02 2emgA2 PHE 13 HA 0.03 0.13 0.48 -0.75 4.62 4.51 2emgA2 PHE 13 HB2 0.09 -0.07 -0.09 -0.04 3.15 3.04 2emgA2 PHE 13 HB3 0.03 -0.01 0.03 -0.04 3.06 3.06 2emgA2 PHE 13 HD2 0.03 0.11 -0.08 -0.04 7.28 7.29 2emgA2 PHE 13 HE2 -0.02 0.06 -0.02 -0.04 7.38 7.36 2emgA2 PHE 13 HZ -0.05 -0.03 0.01 -0.04 7.32 7.21 2emgA2 ILE 14 H 0.17 0.24 0.07 -0.55 8.25 8.18 2emgA2 ILE 14 HA 0.18 0.30 0.82 -0.75 4.18 4.73 2emgA2 ILE 14 HB 0.06 0.00 -0.06 -0.04 1.89 1.86 2emgA2 ILE 14 HG12 0.04 0.05 -0.24 -0.04 1.49 1.30 2emgA2 ILE 14 HG13 0.05 -0.14 -0.67 -0.04 1.21 0.41 2emgA2 ILE 14 HG23 0.06 0.05 -0.28 -0.04 0.93 0.72 2emgA2 ILE 14 HD13 0.01 0.01 -0.14 -0.04 0.88 0.72 2emgA2 CYS 15 H 0.21 0.52 0.23 -0.55 8.50 8.92 2emgA2 CYS 15 HA 0.08 0.09 0.45 -0.75 4.58 4.44 2emgA2 CYS 15 HB2 0.22 0.20 0.22 -0.04 2.97 3.58 2emgA2 CYS 15 HB3 0.18 -0.49 0.33 -0.04 2.97 2.95 2emgA2 SER 16 H 0.05 0.17 0.18 -0.55 8.46 8.32 2emgA2 SER 16 HA 0.02 0.19 0.50 -0.75 4.49 4.45 2emgA2 SER 16 HB2 0.02 0.03 0.13 -0.04 3.95 4.10 2emgA2 SER 16 HB3 0.01 -0.01 0.13 -0.04 3.93 4.03 2emgA2 GLU 17 H -0.00 -0.15 -0.92 -0.55 8.60 6.98 2emgA2 GLU 17 HA -0.16 0.28 0.87 -0.75 4.29 4.53 2emgA2 GLU 17 HB2 -0.44 -0.17 0.02 -0.04 2.09 1.47 2emgA2 GLU 17 HB3 -1.36 0.09 -0.05 -0.04 1.99 0.63 2emgA2 GLU 17 HG2 -0.04 -0.09 -0.39 -0.04 2.34 1.78 2emgA2 GLU 17 HG3 0.05 0.02 -0.04 -0.04 2.34 2.33 2emgA2 CYS 18 H 0.00 -0.19 0.05 -0.55 8.50 7.82 2emgA2 CYS 18 HA -0.01 0.30 0.93 -0.75 4.58 5.04 2emgA2 CYS 18 HB2 0.13 0.07 -0.04 -0.04 2.97 3.08 2emgA2 CYS 18 HB3 0.19 0.08 -0.04 -0.04 2.97 3.16 2emgA2 GLY 19 H 0.11 -0.22 0.20 -0.55 8.43 7.97 2emgA2 GLY 19 HA2 0.05 0.14 0.28 -0.51 4.01 3.98 2emgA2 GLY 19 HA3 0.03 0.28 0.95 -0.51 4.01 4.76 2emgA2 LYS 20 H 0.12 -0.11 0.27 -0.55 8.42 8.14 2emgA2 LYS 20 HA -0.07 0.25 0.93 -0.75 4.32 4.67 2emgA2 LYS 20 HB2 -0.01 -0.02 0.03 -0.04 1.87 1.83 2emgA2 LYS 20 HB3 -0.17 -0.05 0.04 -0.04 1.79 1.57 2emgA2 LYS 20 HG2 -0.55 0.12 0.04 -0.04 1.46 1.03 2emgA2 LYS 20 HG3 -0.17 0.04 0.05 -0.04 1.46 1.34 2emgA2 LYS 20 HD2 -0.04 0.00 -0.02 -0.04 1.69 1.60 2emgA2 LYS 20 HD3 -0.58 -0.05 -0.06 -0.04 1.68 0.95 2emgA2 LYS 20 HE2 -0.13 -0.02 -0.01 -0.04 2.99 2.79 2emgA2 LYS 20 HE3 -0.44 0.07 0.01 -0.04 2.99 2.59 2emgA2 VAL 21 H -0.19 0.18 0.20 -0.55 8.24 7.88 2emgA2 VAL 21 HA 0.10 0.38 0.92 -0.75 4.13 4.78 2emgA2 VAL 21 HB -0.09 -0.03 0.13 -0.04 2.12 2.09 2emgA2 VAL 21 HG13 0.02 0.00 -0.01 -0.04 0.97 0.94 2emgA2 VAL 21 HG23 -0.01 0.02 -0.02 -0.04 0.95 0.90 2emgA2 PHE 22 H 0.34 0.39 0.21 -0.55 8.34 8.72 2emgA2 PHE 22 HA 0.04 0.17 0.89 -0.75 4.62 4.97 2emgA2 PHE 22 HB2 0.06 0.01 -0.07 -0.04 3.15 3.12 2emgA2 PHE 22 HB3 0.04 -0.09 -0.02 -0.04 3.06 2.95 2emgA2 PHE 22 HD2 -0.00 0.01 -0.20 -0.04 7.28 7.04 2emgA2 PHE 22 HE2 -0.15 -0.01 -0.05 -0.04 7.38 7.12 2emgA2 PHE 22 HZ -1.61 -0.01 -0.05 -0.04 7.32 5.61 2emgA2 THR 23 H 0.18 0.14 0.13 -0.55 8.28 8.18 2emgA2 THR 23 HA 0.17 0.16 0.53 -0.75 4.39 4.49 2emgA2 THR 23 HB 0.14 -0.06 0.11 -0.04 4.32 4.47 2emgA2 THR 23 HG23 0.10 0.02 0.02 -0.04 1.22 1.32 2emgA2 HIS 24 H 0.25 0.04 0.02 -0.55 8.41 8.17 2emgA2 HIS 24 HA 0.05 0.26 0.86 -0.75 4.63 5.05 2emgA2 HIS 24 HB2 0.05 0.09 0.07 -0.04 3.26 3.42 2emgA2 HIS 24 HB3 0.01 -0.20 0.06 -0.04 3.20 3.02 2emgA2 HIS 24 HD2 0.03 0.08 0.01 -0.04 6.97 7.04 2emgA2 HIS 24 HE1 -0.03 0.07 0.03 -0.04 7.75 7.78 2emgA2 LYS 25 H -0.54 0.26 0.14 -0.55 8.42 7.73 2emgA2 LYS 25 HA -0.79 0.13 0.33 -0.75 4.32 3.24 2emgA2 LYS 25 HB2 -0.76 0.11 0.12 -0.04 1.87 1.30 2emgA2 LYS 25 HB3 -0.36 -0.03 0.10 -0.04 1.79 1.46 2emgA2 LYS 25 HG2 -0.27 0.05 -0.02 -0.04 1.46 1.18 2emgA2 LYS 25 HG3 -0.34 -0.05 -0.08 -0.04 1.46 0.95 2emgA2 LYS 25 HD2 -0.85 -0.04 0.01 -0.04 1.69 0.77 2emgA2 LYS 25 HD3 -1.12 0.06 0.01 -0.04 1.68 0.59 2emgA2 LYS 25 HE2 0.04 0.07 0.01 -0.04 2.99 3.07 2emgA2 LYS 25 HE3 -0.11 0.01 -0.00 -0.04 2.99 2.84 2emgA2 THR 26 H 0.07 0.11 -0.11 -0.55 8.28 7.80 2emgA2 THR 26 HA -0.04 0.12 0.38 -0.75 4.39 4.10 2emgA2 THR 26 HB 0.18 -0.02 0.01 -0.04 4.32 4.45 2emgA2 THR 26 HG23 -0.00 0.02 -0.05 -0.04 1.22 1.15 2emgA2 ASN 27 H 0.13 0.03 -0.41 -0.55 8.53 7.74 2emgA2 ASN 27 HA 0.01 0.09 0.35 -0.75 4.76 4.45 2emgA2 ASN 27 HB2 0.17 0.11 0.10 -0.04 2.88 3.22 2emgA2 ASN 27 HB3 0.19 0.05 0.02 -0.04 2.79 3.01 2emgA2 ASN 27 HD21 0.15 -0.06 0.07 -0.04 7.03 7.16 2emgA2 ASN 27 HD22 0.04 0.07 0.03 -0.04 7.74 7.83 2emgA2 LEU 28 H -0.20 0.40 -0.28 -0.55 8.37 7.74 2emgA2 LEU 28 HA -1.90 0.03 0.35 -0.75 4.35 2.09 2emgA2 LEU 28 HB2 -0.45 -0.02 -0.03 -0.04 1.64 1.10 2emgA2 LEU 28 HB3 -0.32 0.18 0.11 -0.04 1.64 1.57 2emgA2 LEU 28 HG -0.23 0.04 -0.42 -0.04 1.64 0.99 2emgA2 LEU 28 HD13 -0.39 -0.02 -0.13 -0.04 0.93 0.35 2emgA2 LEU 28 HD23 -0.01 0.01 -0.17 -0.04 0.89 0.69 2emgA2 ILE 29 H -0.20 0.44 -0.15 -0.55 8.25 7.79 2emgA2 ILE 29 HA -0.10 0.01 0.39 -0.75 4.18 3.73 2emgA2 ILE 29 HB -0.08 0.09 0.15 -0.04 1.89 2.01 2emgA2 ILE 29 HG12 -0.08 -0.01 0.02 -0.04 1.49 1.38 2emgA2 ILE 29 HG13 -0.15 0.06 0.08 -0.04 1.21 1.16 2emgA2 ILE 29 HG23 -0.04 -0.01 -0.07 -0.04 0.93 0.76 2emgA2 ILE 29 HD13 -0.09 -0.03 -0.08 -0.04 0.88 0.64 2emgA2 ILE 30 H -0.08 0.55 -0.13 -0.55 8.25 8.04 2emgA2 ILE 30 HA -0.04 0.04 0.37 -0.75 4.18 3.80 2emgA2 ILE 30 HB -0.02 0.08 0.10 -0.04 1.89 2.01 2emgA2 ILE 30 HG12 -0.02 -0.02 0.02 -0.04 1.49 1.42 2emgA2 ILE 30 HG13 -0.04 0.18 0.10 -0.04 1.21 1.42 2emgA2 ILE 30 HG23 -0.01 -0.01 -0.06 -0.04 0.93 0.81 2emgA2 ILE 30 HD13 -0.02 -0.04 -0.12 -0.04 0.88 0.66 2emgA2 HIS 31 H -0.06 0.38 -0.37 -0.55 8.41 7.82 2emgA2 HIS 31 HA -0.03 0.06 0.44 -0.75 4.63 4.36 2emgA2 HIS 31 HB2 0.12 -0.02 0.09 -0.04 3.26 3.42 2emgA2 HIS 31 HB3 -0.48 0.14 0.21 -0.04 3.20 3.04 2emgA2 HIS 31 HD2 0.07 0.01 -0.23 -0.04 6.97 6.78 2emgA2 HIS 31 HE1 0.20 0.03 -0.03 -0.04 7.75 7.89 2emgA2 GLN 32 H 0.03 0.55 -0.07 -0.55 8.47 8.43 2emgA2 GLN 32 HA 0.24 -0.06 0.36 -0.75 4.36 4.14 2emgA2 GLN 32 HB2 0.01 0.30 0.15 -0.04 2.15 2.56 2emgA2 GLN 32 HB3 0.09 -0.05 0.08 -0.04 2.02 2.10 2emgA2 GLN 32 HG2 0.18 -0.18 0.07 -0.04 2.40 2.44 2emgA2 GLN 32 HG3 0.01 0.29 0.09 -0.04 2.39 2.74 2emgA2 GLN 32 HE21 0.02 0.03 -0.00 -0.04 6.97 6.97 2emgA2 GLN 32 HE22 0.05 0.02 -0.00 -0.04 7.69 7.72 2emgA2 LYS 33 H -0.08 0.31 -0.99 -0.55 8.42 7.11 2emgA2 LYS 33 HA -0.05 -0.02 0.39 -0.75 4.32 3.88 2emgA2 LYS 33 HB2 -0.08 0.11 0.08 -0.04 1.87 1.93 2emgA2 LYS 33 HB3 -0.05 -0.05 0.14 -0.04 1.79 1.78 2emgA2 LYS 33 HG2 -0.05 0.01 0.08 -0.04 1.46 1.47 2emgA2 LYS 33 HG3 -0.04 -0.02 0.17 -0.04 1.46 1.53 2emgA2 LYS 33 HD2 -0.03 -0.07 0.00 -0.04 1.69 1.56 2emgA2 LYS 33 HD3 -0.03 -0.00 0.04 -0.04 1.68 1.65 2emgA2 LYS 33 HE2 -0.02 -0.04 -0.03 -0.04 2.99 2.86 2emgA2 LYS 33 HE3 -0.02 -0.02 -0.05 -0.04 2.99 2.85 2emgA2 ILE 34 H -0.35 0.56 -0.53 -0.55 8.25 7.38 2emgA2 ILE 34 HA -0.21 0.10 0.56 -0.75 4.18 3.88 2emgA2 ILE 34 HB -0.33 -0.05 0.13 -0.04 1.89 1.60 2emgA2 ILE 34 HG12 -1.09 0.18 -0.01 -0.04 1.49 0.53 2emgA2 ILE 34 HG13 -1.80 0.01 -0.39 -0.04 1.21 -1.00 2emgA2 ILE 34 HG23 -0.33 -0.01 0.07 -0.04 0.93 0.63 2emgA2 ILE 34 HD13 -0.41 -0.05 -0.05 -0.04 0.88 0.33 2emgA2 HIS 35 H -0.19 0.50 -0.18 -0.55 8.41 8.00 2emgA2 HIS 35 HA -0.02 0.17 0.90 -0.75 4.63 4.93 2emgA2 HIS 35 HB2 -0.00 0.04 0.07 -0.04 3.26 3.32 2emgA2 HIS 35 HB3 0.00 -0.02 0.06 -0.04 3.20 3.20 2emgA2 HIS 35 HD2 0.00 0.09 -0.10 -0.04 6.97 6.92 2emgA2 HIS 35 HE1 0.34 -0.13 -0.07 -0.04 7.75 7.85 2emgA2 THR 36 H 0.02 0.17 0.10 -0.55 8.28 8.02 2emgA2 THR 36 HA 0.03 0.09 0.66 -0.75 4.39 4.42 2emgA2 THR 36 HB 0.01 0.00 -0.01 -0.04 4.32 4.28 2emgA2 THR 36 HG23 0.03 0.00 -0.03 -0.04 1.22 1.18 2emgA2 GLY 37 H 0.01 0.20 0.05 -0.55 8.43 8.14 2emgA2 GLY 37 HA2 -0.01 -0.00 0.34 -0.51 4.01 3.83 2emgA2 GLY 37 HA3 -0.01 0.13 0.49 -0.51 4.01 4.11 2emgA2 GLU 38 H 0.00 0.16 0.04 -0.55 8.60 8.26 2emgA2 GLU 38 HA 0.00 0.07 0.48 -0.75 4.29 4.09 2emgA2 GLU 38 HB2 0.00 0.01 0.05 -0.04 2.09 2.12 2emgA2 GLU 38 HB3 0.00 0.01 0.09 -0.04 1.99 2.05 2emgA2 GLU 38 HG2 0.01 -0.02 0.07 -0.04 2.34 2.37 2emgA2 GLU 38 HG3 0.01 -0.00 -0.22 -0.04 2.34 2.08 2emgA2 ARG 39 H 0.00 0.20 0.17 -0.55 8.46 8.28 2emgA2 ARG 39 HA 0.00 0.18 0.76 -0.75 4.34 4.53 2emgA2 ARG 39 HB2 0.00 0.09 -0.22 -0.04 1.90 1.73 2emgA2 ARG 39 HB3 0.00 -0.04 -0.05 -0.04 1.80 1.66 2emgA2 ARG 39 HG2 0.00 -0.11 -0.17 -0.04 1.67 1.35 2emgA2 ARG 39 HG3 0.00 0.06 0.07 -0.04 1.67 1.76 2emgA2 ARG 39 HD2 0.00 0.04 -0.06 -0.04 3.22 3.16 2emgA2 ARG 39 HD3 -0.00 -0.04 -0.08 -0.04 3.22 3.06 2emgA2 PRO 40 HA 0.00 0.08 0.47 -0.51 4.44 4.48 2emgA2 PRO 40 HB2 0.00 0.06 0.01 -0.04 2.28 2.31 2emgA2 PRO 40 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 2emgA2 PRO 40 HG2 0.00 0.04 0.17 -0.04 2.03 2.20 2emgA2 PRO 40 HG3 0.00 0.06 0.10 -0.04 2.03 2.14 2emgA2 PRO 40 HD2 0.00 0.12 0.21 -0.04 3.68 3.97 2emgA2 PRO 40 HD3 0.00 0.16 0.13 -0.04 3.65 3.90 2emgA2 SER 41 H 0.00 0.18 -0.01 -0.55 8.46 8.08 2emgA2 SER 41 HA 0.00 0.04 0.41 -0.75 4.49 4.18 2emgA2 SER 41 HB2 0.00 0.08 0.03 -0.04 3.95 4.02 2emgA2 SER 41 HB3 0.00 0.21 -0.05 -0.04 3.93 4.05 2emgA2 GLY 42 H 0.00 0.15 0.13 -0.55 8.43 8.17 2emgA2 GLY 42 HA2 0.00 0.26 0.96 -0.51 4.01 4.72 2emgA2 GLY 42 HA3 -0.00 -0.02 0.34 -0.51 4.01 3.82 2emgA2 PRO 43 HA -0.00 0.19 0.41 -0.51 4.44 4.53 2emgA2 PRO 43 HB2 -0.00 0.04 0.01 -0.04 2.28 2.28 2emgA2 PRO 43 HB3 -0.00 0.03 0.10 -0.04 2.02 2.11 2emgA2 PRO 43 HG2 -0.00 0.03 0.01 -0.04 2.03 2.02 2emgA2 PRO 43 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 2emgA2 PRO 43 HD2 -0.00 0.06 0.23 -0.04 3.68 3.93 2emgA2 PRO 43 HD3 -0.00 0.18 0.21 -0.04 3.65 3.99 2emgA2 SER 44 H -0.00 -0.03 -0.55 -0.55 8.46 7.33 2emgA2 SER 44 HA -0.00 0.01 0.30 -0.75 4.49 4.04 2emgA2 SER 44 HB2 -0.00 -0.03 0.06 -0.04 3.95 3.94 2emgA2 SER 44 HB3 -0.00 -0.01 0.01 -0.04 3.93 3.89 2emgA2 SER 45 H -0.00 0.23 -0.33 -0.55 8.46 7.81 2emgA2 SER 45 HA -0.00 0.15 0.82 -0.75 4.49 4.71 2emgA2 SER 45 HB2 -0.00 0.04 -0.04 -0.04 3.95 3.91 2emgA2 SER 45 HB3 -0.00 -0.12 0.09 -0.04 3.93 3.86 2emgA2 GLY 46 H -0.00 0.04 0.04 -0.55 8.43 7.97 2emgA2 GLY 46 HA2 -0.00 0.13 0.21 -0.51 4.01 3.84 2emgA2 GLY 46 HA3 -0.00 0.02 0.20 -0.51 4.01 3.72