============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 11 0.900 -9.742 -7.013 4.359 -99.200 -91.000 PHE 13 1.000 -10.032 -0.494 -0.740 -99.200 -91.000 PHE 22 1.000 -4.739 -0.620 6.207 -99.200 -91.000 HIS 24 0.900 -15.338 -0.321 4.156 -99.200 -91.000 HIS 27 0.900 -10.983 1.102 7.591 -99.200 -91.000 HIS 31 0.900 -0.675 1.749 7.121 -99.200 -91.000 HIS 35 0.900 4.194 3.445 5.082 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2emcA17 GLY 1 HA2 -0.00 -0.06 0.20 -0.51 4.01 3.64 2emcA17 GLY 1 HA3 0.00 -0.03 0.12 -0.51 4.01 3.60 2emcA17 SER 2 H 0.00 0.15 0.13 -0.55 8.46 8.19 2emcA17 SER 2 HA 0.00 0.18 0.94 -0.75 4.49 4.86 2emcA17 SER 2 HB2 -0.00 -0.04 0.05 -0.04 3.95 3.91 2emcA17 SER 2 HB3 -0.01 0.04 0.05 -0.04 3.93 3.97 2emcA17 SER 3 H 0.01 0.19 0.16 -0.55 8.46 8.26 2emcA17 SER 3 HA 0.00 0.18 0.90 -0.75 4.49 4.81 2emcA17 SER 3 HB2 0.00 -0.05 0.13 -0.04 3.95 3.99 2emcA17 SER 3 HB3 0.01 -0.01 -0.12 -0.04 3.93 3.77 2emcA17 GLY 4 H -0.00 0.10 0.13 -0.55 8.43 8.11 2emcA17 GLY 4 HA2 -0.01 0.12 0.59 -0.51 4.01 4.20 2emcA17 GLY 4 HA3 -0.01 0.00 0.30 -0.51 4.01 3.79 2emcA17 SER 5 H -0.02 0.06 0.15 -0.55 8.46 8.11 2emcA17 SER 5 HA -0.04 0.20 0.59 -0.75 4.49 4.49 2emcA17 SER 5 HB2 -0.06 0.24 0.01 -0.04 3.95 4.10 2emcA17 SER 5 HB3 -0.05 0.04 0.09 -0.04 3.93 3.97 2emcA17 SER 6 H -0.02 0.01 0.07 -0.55 8.46 7.97 2emcA17 SER 6 HA -0.02 -0.02 0.29 -0.75 4.49 3.99 2emcA17 SER 6 HB2 -0.01 -0.07 -0.11 -0.04 3.95 3.72 2emcA17 SER 6 HB3 -0.02 0.22 -0.14 -0.04 3.93 3.95 2emcA17 GLY 7 H -0.03 0.01 -0.41 -0.55 8.43 7.45 2emcA17 GLY 7 HA2 -0.02 -0.07 0.37 -0.51 4.01 3.78 2emcA17 GLY 7 HA3 -0.03 0.17 0.33 -0.51 4.01 3.97 2emcA17 THR 8 H -0.02 0.11 0.08 -0.55 8.28 7.89 2emcA17 THR 8 HA -0.03 0.02 0.33 -0.75 4.39 3.96 2emcA17 THR 8 HB -0.02 0.04 -0.00 -0.04 4.32 4.30 2emcA17 THR 8 HG23 -0.02 -0.00 0.06 -0.04 1.22 1.23 2emcA17 LYS 9 H -0.03 -0.08 -0.30 -0.55 8.42 7.44 2emcA17 LYS 9 HA -0.04 -0.05 0.29 -0.75 4.32 3.77 2emcA17 LYS 9 HB2 -0.05 -0.00 -0.07 -0.04 1.87 1.71 2emcA17 LYS 9 HB3 -0.05 0.09 -0.03 -0.04 1.79 1.76 2emcA17 LYS 9 HG2 -0.03 -0.08 0.04 -0.04 1.46 1.34 2emcA17 LYS 9 HG3 -0.03 0.00 -0.00 -0.04 1.46 1.39 2emcA17 LYS 9 HD2 -0.03 0.02 0.05 -0.04 1.69 1.69 2emcA17 LYS 9 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.60 2emcA17 LYS 9 HE2 -0.03 0.05 -0.01 -0.04 2.99 2.95 2emcA17 LYS 9 HE3 -0.03 0.01 0.00 -0.04 2.99 2.93 2emcA17 GLU 10 H -0.05 0.08 0.16 -0.55 8.60 8.24 2emcA17 GLU 10 HA -0.16 0.21 0.86 -0.75 4.29 4.45 2emcA17 GLU 10 HB2 -0.04 -0.12 0.13 -0.04 2.09 2.02 2emcA17 GLU 10 HB3 -0.05 0.11 -0.06 -0.04 1.99 1.96 2emcA17 GLU 10 HG2 -0.03 -0.10 -0.03 -0.04 2.34 2.15 2emcA17 GLU 10 HG3 -0.01 0.26 -0.29 -0.04 2.34 2.26 2emcA17 HIS 11 H -0.09 0.08 0.07 -0.55 8.41 7.93 2emcA17 HIS 11 HA -0.00 0.11 0.41 -0.75 4.63 4.39 2emcA17 HIS 11 HB2 0.05 -0.04 -0.05 -0.04 3.26 3.19 2emcA17 HIS 11 HB3 0.13 0.14 -0.11 -0.04 3.20 3.31 2emcA17 HIS 11 HD2 -0.03 0.05 -0.19 -0.04 6.97 6.75 2emcA17 HIS 11 HE1 0.04 0.03 0.00 -0.04 7.75 7.78 2emcA17 PRO 12 HA -0.14 0.10 0.41 -0.51 4.44 4.30 2emcA17 PRO 12 HB2 -0.72 -0.02 0.03 -0.04 2.28 1.53 2emcA17 PRO 12 HB3 -0.23 0.02 0.13 -0.04 2.02 1.91 2emcA17 PRO 12 HG2 -0.48 0.08 0.11 -0.04 2.03 1.69 2emcA17 PRO 12 HG3 -0.15 0.01 0.13 -0.04 2.03 1.98 2emcA17 PRO 12 HD2 0.21 0.13 0.28 -0.04 3.68 4.26 2emcA17 PRO 12 HD3 0.06 0.14 0.23 -0.04 3.65 4.04 2emcA17 PHE 13 H 0.12 0.19 -0.31 -0.55 8.34 7.79 2emcA17 PHE 13 HA 0.08 0.16 0.89 -0.75 4.62 5.00 2emcA17 PHE 13 HB2 0.16 0.28 0.11 -0.04 3.15 3.65 2emcA17 PHE 13 HB3 0.12 -0.10 -0.04 -0.04 3.06 3.00 2emcA17 PHE 13 HD2 0.03 0.21 -0.18 -0.04 7.28 7.30 2emcA17 PHE 13 HE2 -0.04 0.06 0.05 -0.04 7.38 7.41 2emcA17 PHE 13 HZ -0.01 0.01 0.02 -0.04 7.32 7.29 2emcA17 LYS 14 H 0.18 0.25 0.06 -0.55 8.42 8.36 2emcA17 LYS 14 HA 0.21 0.22 1.10 -0.75 4.32 5.10 2emcA17 LYS 14 HB2 0.08 0.03 -0.17 -0.04 1.87 1.78 2emcA17 LYS 14 HB3 0.08 -0.05 0.01 -0.04 1.79 1.79 2emcA17 LYS 14 HG2 0.09 0.05 -0.35 -0.04 1.46 1.21 2emcA17 LYS 14 HG3 0.05 0.07 -0.17 -0.04 1.46 1.37 2emcA17 LYS 14 HD2 0.03 -0.03 -0.09 -0.04 1.69 1.56 2emcA17 LYS 14 HD3 0.05 -0.06 -0.16 -0.04 1.68 1.47 2emcA17 LYS 14 HE2 0.03 -0.03 -0.04 -0.04 2.99 2.91 2emcA17 LYS 14 HE3 0.02 0.13 -0.05 -0.04 2.99 3.05 2emcA17 CYS 15 H 0.27 0.45 0.02 -0.55 8.50 8.69 2emcA17 CYS 15 HA 0.20 0.05 0.41 -0.75 4.58 4.48 2emcA17 CYS 15 HB2 0.48 0.12 0.06 -0.04 2.97 3.59 2emcA17 CYS 15 HB3 0.28 -0.37 0.26 -0.04 2.97 3.11 2emcA17 ASN 16 H 0.09 0.17 0.20 -0.55 8.53 8.45 2emcA17 ASN 16 HA 0.04 0.22 0.60 -0.75 4.76 4.86 2emcA17 ASN 16 HB2 0.03 -0.04 0.12 -0.04 2.88 2.96 2emcA17 ASN 16 HB3 0.01 0.03 0.18 -0.04 2.79 2.98 2emcA17 ASN 16 HD21 0.07 -0.09 0.10 -0.04 7.03 7.07 2emcA17 ASN 16 HD22 0.06 0.01 0.03 -0.04 7.74 7.79 2emcA17 GLU 17 H 0.01 -0.18 -0.48 -0.55 8.60 7.41 2emcA17 GLU 17 HA -0.14 0.28 0.86 -0.75 4.29 4.54 2emcA17 GLU 17 HB2 -0.75 -0.07 0.03 -0.04 2.09 1.25 2emcA17 GLU 17 HB3 -0.77 0.11 0.02 -0.04 1.99 1.31 2emcA17 GLU 17 HG2 -0.11 0.09 -0.19 -0.04 2.34 2.09 2emcA17 GLU 17 HG3 -0.05 -0.14 -0.05 -0.04 2.34 2.05 2emcA17 CYS 18 H 0.05 -0.25 0.00 -0.55 8.50 7.76 2emcA17 CYS 18 HA 0.04 0.29 0.91 -0.75 4.58 5.07 2emcA17 CYS 18 HB2 0.18 0.07 0.02 -0.04 2.97 3.20 2emcA17 CYS 18 HB3 0.34 0.07 -0.08 -0.04 2.97 3.26 2emcA17 GLY 19 H 0.12 -0.19 0.17 -0.55 8.43 7.98 2emcA17 GLY 19 HA2 0.06 0.19 0.32 -0.51 4.01 4.06 2emcA17 GLY 19 HA3 0.04 0.21 0.91 -0.51 4.01 4.67 2emcA17 LYS 20 H 0.14 -0.20 0.17 -0.55 8.42 7.97 2emcA17 LYS 20 HA -0.08 0.20 0.55 -0.75 4.32 4.23 2emcA17 LYS 20 HB2 0.06 -0.11 0.12 -0.04 1.87 1.89 2emcA17 LYS 20 HB3 -0.49 0.04 0.07 -0.04 1.79 1.37 2emcA17 LYS 20 HG2 -0.13 0.07 0.04 -0.04 1.46 1.40 2emcA17 LYS 20 HG3 0.04 -0.01 -0.03 -0.04 1.46 1.42 2emcA17 LYS 20 HD2 -0.37 -0.01 0.01 -0.04 1.69 1.28 2emcA17 LYS 20 HD3 -0.39 0.02 0.03 -0.04 1.68 1.29 2emcA17 LYS 20 HE2 -0.05 0.01 0.01 -0.04 2.99 2.92 2emcA17 LYS 20 HE3 0.09 0.02 -0.01 -0.04 2.99 3.05 2emcA17 THR 21 H -0.43 0.23 0.23 -0.55 8.28 7.76 2emcA17 THR 21 HA 0.11 0.28 1.04 -0.75 4.39 5.06 2emcA17 THR 21 HB 0.14 -0.02 0.05 -0.04 4.32 4.45 2emcA17 THR 21 HG23 0.02 0.06 -0.33 -0.04 1.22 0.92 2emcA17 PHE 22 H 0.35 0.82 0.28 -0.55 8.34 9.23 2emcA17 PHE 22 HA -0.08 0.14 0.91 -0.75 4.62 4.83 2emcA17 PHE 22 HB2 0.08 0.05 0.06 -0.04 3.15 3.30 2emcA17 PHE 22 HB3 0.07 -0.08 0.07 -0.04 3.06 3.08 2emcA17 PHE 22 HD2 0.00 0.03 -0.17 -0.04 7.28 7.10 2emcA17 PHE 22 HE2 -0.12 -0.02 -0.14 -0.04 7.38 7.05 2emcA17 PHE 22 HZ -1.22 0.04 -0.06 -0.04 7.32 6.04 2emcA17 SER 23 H -0.32 0.18 0.17 -0.55 8.46 7.94 2emcA17 SER 23 HA -0.57 0.06 0.44 -0.75 4.49 3.66 2emcA17 SER 23 HB2 -0.34 0.07 0.15 -0.04 3.95 3.78 2emcA17 SER 23 HB3 0.04 -0.07 0.18 -0.04 3.93 4.05 2emcA17 HIS 24 H 0.43 0.03 -0.06 -0.55 8.41 8.27 2emcA17 HIS 24 HA 0.08 0.27 0.86 -0.75 4.63 5.08 2emcA17 HIS 24 HB2 -0.16 0.02 0.06 -0.04 3.26 3.14 2emcA17 HIS 24 HB3 -0.36 -0.16 0.05 -0.04 3.20 2.69 2emcA17 HIS 24 HD2 -0.05 -0.05 0.07 -0.04 6.97 6.89 2emcA17 HIS 24 HE1 0.06 0.05 -0.02 -0.04 7.75 7.79 2emcA17 SER 25 H -0.57 0.21 0.16 -0.55 8.46 7.71 2emcA17 SER 25 HA -1.25 0.15 0.52 -0.75 4.49 3.16 2emcA17 SER 25 HB2 -0.47 0.04 0.04 -0.04 3.95 3.52 2emcA17 SER 25 HB3 -1.23 0.11 0.11 -0.04 3.93 2.88 2emcA17 ALA 26 H -0.32 0.13 0.03 -0.55 8.40 7.70 2emcA17 ALA 26 HA -0.20 0.09 0.30 -0.75 4.34 3.77 2emcA17 ALA 26 HB3 -0.30 0.04 0.04 -0.04 1.41 1.15 2emcA17 HIS 27 H -0.44 0.01 -0.83 -0.55 8.41 6.60 2emcA17 HIS 27 HA -0.15 0.12 0.41 -0.75 4.63 4.26 2emcA17 HIS 27 HB2 -0.04 0.11 0.03 -0.04 3.26 3.32 2emcA17 HIS 27 HB3 0.04 0.06 -0.01 -0.04 3.20 3.25 2emcA17 HIS 27 HD2 -0.02 0.06 -0.06 -0.04 6.97 6.90 2emcA17 HIS 27 HE1 0.03 0.04 0.02 -0.04 7.75 7.80 2emcA17 LEU 28 H -0.33 0.27 -0.04 -0.55 8.37 7.73 2emcA17 LEU 28 HA -1.11 0.03 0.32 -0.75 4.35 2.84 2emcA17 LEU 28 HB2 -0.04 0.03 -0.00 -0.04 1.64 1.58 2emcA17 LEU 28 HB3 -0.21 0.06 0.19 -0.04 1.64 1.64 2emcA17 LEU 28 HG -0.02 0.03 -0.36 -0.04 1.64 1.25 2emcA17 LEU 28 HD13 0.18 -0.03 -0.17 -0.04 0.93 0.87 2emcA17 LEU 28 HD23 0.19 -0.00 -0.16 -0.04 0.89 0.87 2emcA17 SER 29 H -0.20 0.50 -0.07 -0.55 8.46 8.14 2emcA17 SER 29 HA -0.06 0.02 0.30 -0.75 4.49 3.99 2emcA17 SER 29 HB2 -0.07 0.02 -0.00 -0.04 3.95 3.86 2emcA17 SER 29 HB3 -0.11 -0.03 -0.00 -0.04 3.93 3.75 2emcA17 LYS 30 H -0.14 0.32 -0.56 -0.55 8.42 7.49 2emcA17 LYS 30 HA -0.06 0.03 0.48 -0.75 4.32 4.02 2emcA17 LYS 30 HB2 -0.07 0.21 0.19 -0.04 1.87 2.15 2emcA17 LYS 30 HB3 -0.05 0.08 0.11 -0.04 1.79 1.89 2emcA17 LYS 30 HG2 -0.03 -0.02 0.03 -0.04 1.46 1.40 2emcA17 LYS 30 HG3 -0.04 -0.03 0.04 -0.04 1.46 1.39 2emcA17 LYS 30 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 2emcA17 LYS 30 HD3 0.01 0.01 -0.05 -0.04 1.68 1.61 2emcA17 LYS 30 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 2emcA17 LYS 30 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 2emcA17 HIS 31 H -0.14 0.61 0.01 -0.55 8.41 8.36 2emcA17 HIS 31 HA -0.06 0.06 0.47 -0.75 4.63 4.35 2emcA17 HIS 31 HB2 -0.06 -0.02 0.09 -0.04 3.26 3.24 2emcA17 HIS 31 HB3 -0.58 0.06 0.15 -0.04 3.20 2.79 2emcA17 HIS 31 HD2 0.17 -0.04 -0.19 -0.04 6.97 6.87 2emcA17 HIS 31 HE1 0.12 0.05 0.00 -0.04 7.75 7.87 2emcA17 GLN 32 H -0.07 0.37 -0.60 -0.55 8.47 7.63 2emcA17 GLN 32 HA 0.02 0.02 0.54 -0.75 4.36 4.18 2emcA17 GLN 32 HB2 -0.02 0.25 0.13 -0.04 2.15 2.47 2emcA17 GLN 32 HB3 0.02 -0.04 -0.01 -0.04 2.02 1.94 2emcA17 GLN 32 HG2 0.13 -0.11 -0.05 -0.04 2.40 2.33 2emcA17 GLN 32 HG3 0.03 0.15 -0.29 -0.04 2.39 2.23 2emcA17 GLN 32 HE21 0.10 -0.10 -0.07 -0.04 6.97 6.86 2emcA17 GLN 32 HE22 0.06 0.05 -0.04 -0.04 7.69 7.71 2emcA17 LEU 33 H -0.07 0.40 -0.14 -0.55 8.37 8.01 2emcA17 LEU 33 HA -0.03 -0.02 0.37 -0.75 4.35 3.91 2emcA17 LEU 33 HB2 -0.06 0.20 0.08 -0.04 1.64 1.82 2emcA17 LEU 33 HB3 -0.04 -0.06 0.05 -0.04 1.64 1.55 2emcA17 LEU 33 HG -0.04 0.17 0.17 -0.04 1.64 1.89 2emcA17 LEU 33 HD13 -0.04 -0.02 0.05 -0.04 0.93 0.88 2emcA17 LEU 33 HD23 -0.02 -0.02 0.03 -0.04 0.89 0.83 2emcA17 ILE 34 H -0.18 0.13 -0.82 -0.55 8.25 6.84 2emcA17 ILE 34 HA -0.11 0.37 0.45 -0.75 4.18 4.13 2emcA17 ILE 34 HB -0.18 -0.01 0.10 -0.04 1.89 1.75 2emcA17 ILE 34 HG12 -0.74 0.05 0.04 -0.04 1.49 0.80 2emcA17 ILE 34 HG13 -0.65 -0.02 -0.37 -0.04 1.21 0.13 2emcA17 ILE 34 HG23 -0.16 -0.00 0.02 -0.04 0.93 0.75 2emcA17 ILE 34 HD13 -0.57 -0.03 0.05 -0.04 0.88 0.29 2emcA17 HIS 35 H -0.14 0.35 -0.24 -0.55 8.41 7.84 2emcA17 HIS 35 HA -0.05 0.11 0.50 -0.75 4.63 4.44 2emcA17 HIS 35 HB2 -0.06 0.10 0.16 -0.04 3.26 3.42 2emcA17 HIS 35 HB3 -0.03 -0.02 -0.03 -0.04 3.20 3.09 2emcA17 HIS 35 HD2 -0.12 -0.04 0.04 -0.04 6.97 6.81 2emcA17 HIS 35 HE1 0.04 0.02 -0.12 -0.04 7.75 7.65 2emcA17 ALA 36 H 0.03 0.26 -0.12 -0.55 8.40 8.02 2emcA17 ALA 36 HA 0.02 -0.02 0.34 -0.75 4.34 3.93 2emcA17 ALA 36 HB3 -0.00 -0.03 0.08 -0.04 1.41 1.43 2emcA17 GLY 37 H -0.01 0.31 -0.29 -0.55 8.43 7.89 2emcA17 GLY 37 HA2 0.00 0.10 0.35 -0.51 4.01 3.95 2emcA17 GLY 37 HA3 -0.00 -0.06 0.32 -0.51 4.01 3.75 2emcA17 GLU 38 H -0.02 0.01 0.09 -0.55 8.60 8.15 2emcA17 GLU 38 HA -0.02 0.05 0.42 -0.75 4.29 3.99 2emcA17 GLU 38 HB2 -0.02 -0.01 0.07 -0.04 2.09 2.09 2emcA17 GLU 38 HB3 -0.02 -0.05 0.10 -0.04 1.99 1.98 2emcA17 GLU 38 HG2 -0.04 0.08 -0.44 -0.04 2.34 1.90 2emcA17 GLU 38 HG3 -0.02 -0.04 -0.13 -0.04 2.34 2.10 2emcA17 ASN 39 H -0.02 0.14 0.14 -0.55 8.53 8.25 2emcA17 ASN 39 HA -0.05 0.17 0.74 -0.75 4.76 4.87 2emcA17 ASN 39 HB2 -0.02 -0.09 -0.12 -0.04 2.88 2.61 2emcA17 ASN 39 HB3 -0.03 0.08 -0.01 -0.04 2.79 2.79 2emcA17 ASN 39 HD21 -0.04 -0.02 -0.10 -0.04 7.03 6.83 2emcA17 ASN 39 HD22 -0.03 -0.01 -0.09 -0.04 7.74 7.57 2emcA17 PRO 40 HA -0.01 0.05 0.44 -0.51 4.44 4.41 2emcA17 PRO 40 HB2 -0.00 0.03 -0.01 -0.04 2.28 2.25 2emcA17 PRO 40 HB3 -0.01 -0.00 0.07 -0.04 2.02 2.04 2emcA17 PRO 40 HG2 -0.01 0.06 0.14 -0.04 2.03 2.19 2emcA17 PRO 40 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 2emcA17 PRO 40 HD2 -0.04 0.22 0.20 -0.04 3.68 4.02 2emcA17 PRO 40 HD3 -0.05 0.12 0.11 -0.04 3.65 3.79 2emcA17 SER 41 H -0.01 0.25 -0.04 -0.55 8.46 8.11 2emcA17 SER 41 HA -0.00 0.04 0.52 -0.75 4.49 4.29 2emcA17 SER 41 HB2 0.00 -0.05 -0.06 -0.04 3.95 3.80 2emcA17 SER 41 HB3 0.00 -0.02 -0.03 -0.04 3.93 3.84 2emcA17 GLY 42 H -0.00 0.07 0.03 -0.55 8.43 7.97 2emcA17 GLY 42 HA2 -0.00 -0.02 0.39 -0.51 4.01 3.87 2emcA17 GLY 42 HA3 -0.00 0.14 0.58 -0.51 4.01 4.22 2emcA17 PRO 43 HA -0.01 0.09 0.39 -0.51 4.44 4.40 2emcA17 PRO 43 HB2 0.00 0.09 0.00 -0.04 2.28 2.34 2emcA17 PRO 43 HB3 -0.00 0.01 0.10 -0.04 2.02 2.09 2emcA17 PRO 43 HG2 0.00 0.04 -0.03 -0.04 2.03 2.00 2emcA17 PRO 43 HG3 0.00 0.02 0.04 -0.04 2.03 2.05 2emcA17 PRO 43 HD2 0.00 0.09 0.20 -0.04 3.68 3.93 2emcA17 PRO 43 HD3 -0.00 0.08 0.16 -0.04 3.65 3.85 2emcA17 SER 44 H -0.00 0.15 0.16 -0.55 8.46 8.22 2emcA17 SER 44 HA 0.00 0.18 0.92 -0.75 4.49 4.84 2emcA17 SER 44 HB2 0.01 -0.02 -0.03 -0.04 3.95 3.87 2emcA17 SER 44 HB3 -0.02 0.10 -0.06 -0.04 3.93 3.91 2emcA17 SER 45 H 0.02 0.22 0.06 -0.55 8.46 8.22 2emcA17 SER 45 HA 0.02 0.15 0.88 -0.75 4.49 4.79 2emcA17 SER 45 HB2 0.01 -0.01 0.05 -0.04 3.95 3.97 2emcA17 SER 45 HB3 0.01 -0.01 -0.02 -0.04 3.93 3.88 2emcA17 GLY 46 H 0.02 0.27 -0.00 -0.55 8.43 8.18 2emcA17 GLY 46 HA2 0.02 0.04 0.15 -0.51 4.01 3.72 2emcA17 GLY 46 HA3 0.04 0.22 0.56 -0.51 4.01 4.31