============================================================================= 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 -9.915 -7.171 3.753 -99.200 -91.000 PHE 13 1.000 -10.142 -0.445 -0.567 -99.200 -91.000 PHE 22 1.000 -4.821 -0.638 6.034 -99.200 -91.000 HIS 24 0.900 -15.247 -0.302 4.453 -99.200 -91.000 HIS 27 0.900 -10.937 1.006 7.695 -99.200 -91.000 HIS 31 0.900 -0.608 1.790 7.029 -99.200 -91.000 HIS 35 0.900 4.183 3.562 4.967 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2emcA16 GLY 1 HA2 -0.00 -0.07 0.19 -0.51 4.01 3.62 2emcA16 GLY 1 HA3 -0.00 -0.02 0.10 -0.51 4.01 3.58 2emcA16 SER 2 H -0.00 0.20 0.07 -0.55 8.46 8.19 2emcA16 SER 2 HA -0.00 0.17 0.78 -0.75 4.49 4.68 2emcA16 SER 2 HB2 -0.00 0.09 -0.20 -0.04 3.95 3.81 2emcA16 SER 2 HB3 -0.00 -0.04 -0.04 -0.04 3.93 3.81 2emcA16 SER 3 H -0.00 0.15 0.12 -0.55 8.46 8.17 2emcA16 SER 3 HA -0.01 0.05 0.34 -0.75 4.49 4.11 2emcA16 SER 3 HB2 -0.01 -0.09 0.14 -0.04 3.95 3.95 2emcA16 SER 3 HB3 -0.01 0.10 0.05 -0.04 3.93 4.03 2emcA16 GLY 4 H -0.00 -0.05 -0.23 -0.55 8.43 7.59 2emcA16 GLY 4 HA2 -0.00 -0.01 0.25 -0.51 4.01 3.73 2emcA16 GLY 4 HA3 -0.00 0.09 0.24 -0.51 4.01 3.82 2emcA16 SER 5 H -0.00 0.13 0.07 -0.55 8.46 8.11 2emcA16 SER 5 HA -0.01 0.22 0.92 -0.75 4.49 4.87 2emcA16 SER 5 HB2 -0.00 -0.01 0.18 -0.04 3.95 4.08 2emcA16 SER 5 HB3 -0.00 -0.01 0.07 -0.04 3.93 3.95 2emcA16 SER 6 H -0.01 0.36 -0.06 -0.55 8.46 8.21 2emcA16 SER 6 HA -0.01 0.17 0.85 -0.75 4.49 4.76 2emcA16 SER 6 HB2 -0.01 0.11 0.06 -0.04 3.95 4.07 2emcA16 SER 6 HB3 -0.01 -0.03 0.19 -0.04 3.93 4.05 2emcA16 GLY 7 H -0.01 0.13 -0.26 -0.55 8.43 7.75 2emcA16 GLY 7 HA2 -0.01 -0.05 0.36 -0.51 4.01 3.80 2emcA16 GLY 7 HA3 -0.01 0.15 0.41 -0.51 4.01 4.04 2emcA16 THR 8 H -0.01 0.09 0.09 -0.55 8.28 7.89 2emcA16 THR 8 HA -0.02 0.22 0.66 -0.75 4.39 4.50 2emcA16 THR 8 HB -0.02 0.01 -0.00 -0.04 4.32 4.27 2emcA16 THR 8 HG23 -0.01 0.02 -0.04 -0.04 1.22 1.14 2emcA16 LYS 9 H -0.03 0.04 0.07 -0.55 8.42 7.95 2emcA16 LYS 9 HA -0.04 -0.00 0.24 -0.75 4.32 3.77 2emcA16 LYS 9 HB2 -0.04 0.20 -0.28 -0.04 1.87 1.71 2emcA16 LYS 9 HB3 -0.05 0.02 0.13 -0.04 1.79 1.85 2emcA16 LYS 9 HG2 -0.03 -0.13 -0.15 -0.04 1.46 1.12 2emcA16 LYS 9 HG3 -0.03 0.06 -0.11 -0.04 1.46 1.34 2emcA16 LYS 9 HD2 -0.04 -0.02 -0.00 -0.04 1.69 1.59 2emcA16 LYS 9 HD3 -0.03 -0.00 -0.01 -0.04 1.68 1.60 2emcA16 LYS 9 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 2emcA16 LYS 9 HE3 -0.03 0.02 -0.03 -0.04 2.99 2.92 2emcA16 GLU 10 H -0.05 -0.05 -0.26 -0.55 8.60 7.69 2emcA16 GLU 10 HA -0.16 0.24 0.73 -0.75 4.29 4.35 2emcA16 GLU 10 HB2 -0.02 -0.07 -0.00 -0.04 2.09 1.96 2emcA16 GLU 10 HB3 -0.06 -0.01 -0.06 -0.04 1.99 1.82 2emcA16 GLU 10 HG2 -0.05 0.20 -0.28 -0.04 2.34 2.16 2emcA16 GLU 10 HG3 -0.03 -0.01 -0.06 -0.04 2.34 2.19 2emcA16 HIS 11 H 0.00 0.10 0.04 -0.55 8.41 8.01 2emcA16 HIS 11 HA -0.02 0.16 0.37 -0.75 4.63 4.39 2emcA16 HIS 11 HB2 0.03 -0.10 -0.34 -0.04 3.26 2.81 2emcA16 HIS 11 HB3 0.11 0.08 -0.09 -0.04 3.20 3.26 2emcA16 HIS 11 HD2 -0.02 -0.06 -0.30 -0.04 6.97 6.54 2emcA16 HIS 11 HE1 0.01 -0.03 0.06 -0.04 7.75 7.75 2emcA16 PRO 12 HA -0.17 0.08 0.41 -0.51 4.44 4.25 2emcA16 PRO 12 HB2 -0.85 0.00 0.02 -0.04 2.28 1.42 2emcA16 PRO 12 HB3 -0.25 0.03 0.11 -0.04 2.02 1.87 2emcA16 PRO 12 HG2 -0.46 0.08 0.03 -0.04 2.03 1.65 2emcA16 PRO 12 HG3 -0.12 0.05 0.10 -0.04 2.03 2.02 2emcA16 PRO 12 HD2 0.25 0.17 0.24 -0.04 3.68 4.30 2emcA16 PRO 12 HD3 0.09 0.14 0.15 -0.04 3.65 3.99 2emcA16 PHE 13 H 0.11 0.17 -0.45 -0.55 8.34 7.62 2emcA16 PHE 13 HA 0.10 0.18 0.90 -0.75 4.62 5.04 2emcA16 PHE 13 HB2 0.18 0.21 0.09 -0.04 3.15 3.59 2emcA16 PHE 13 HB3 0.13 -0.08 -0.03 -0.04 3.06 3.03 2emcA16 PHE 13 HD2 0.04 0.17 -0.28 -0.04 7.28 7.17 2emcA16 PHE 13 HE2 0.01 0.10 0.01 -0.04 7.38 7.47 2emcA16 PHE 13 HZ 0.04 0.02 0.01 -0.04 7.32 7.35 2emcA16 LYS 14 H 0.17 0.26 0.00 -0.55 8.42 8.30 2emcA16 LYS 14 HA 0.19 0.23 1.12 -0.75 4.32 5.11 2emcA16 LYS 14 HB2 0.08 -0.05 -0.10 -0.04 1.87 1.77 2emcA16 LYS 14 HB3 0.07 -0.04 0.04 -0.04 1.79 1.82 2emcA16 LYS 14 HG2 0.07 0.30 -0.22 -0.04 1.46 1.57 2emcA16 LYS 14 HG3 0.04 -0.08 -0.11 -0.04 1.46 1.28 2emcA16 LYS 14 HD2 0.05 -0.09 -0.15 -0.04 1.69 1.45 2emcA16 LYS 14 HD3 0.08 -0.01 -1.00 -0.04 1.68 0.71 2emcA16 LYS 14 HE2 0.04 -0.03 -0.10 -0.04 2.99 2.85 2emcA16 LYS 14 HE3 0.04 0.05 -0.06 -0.04 2.99 2.97 2emcA16 CYS 15 H 0.26 0.50 0.06 -0.55 8.50 8.77 2emcA16 CYS 15 HA 0.20 0.03 0.42 -0.75 4.58 4.48 2emcA16 CYS 15 HB2 0.48 0.11 0.05 -0.04 2.97 3.57 2emcA16 CYS 15 HB3 0.27 -0.33 0.22 -0.04 2.97 3.10 2emcA16 ASN 16 H 0.09 0.15 0.22 -0.55 8.53 8.44 2emcA16 ASN 16 HA 0.04 0.23 0.63 -0.75 4.76 4.90 2emcA16 ASN 16 HB2 0.02 -0.02 0.05 -0.04 2.88 2.89 2emcA16 ASN 16 HB3 0.02 0.05 0.10 -0.04 2.79 2.91 2emcA16 ASN 16 HD21 0.04 -0.02 0.03 -0.04 7.03 7.04 2emcA16 ASN 16 HD22 0.05 0.02 0.03 -0.04 7.74 7.80 2emcA16 GLU 17 H 0.00 -0.08 -0.07 -0.55 8.60 7.90 2emcA16 GLU 17 HA -0.14 0.19 0.52 -0.75 4.29 4.10 2emcA16 GLU 17 HB2 -0.73 -0.08 0.06 -0.04 2.09 1.31 2emcA16 GLU 17 HB3 -0.82 0.11 0.04 -0.04 1.99 1.28 2emcA16 GLU 17 HG2 -0.13 0.05 -0.01 -0.04 2.34 2.21 2emcA16 GLU 17 HG3 -0.07 -0.13 0.07 -0.04 2.34 2.17 2emcA16 CYS 18 H 0.06 -0.21 -0.17 -0.55 8.50 7.64 2emcA16 CYS 18 HA 0.05 0.30 0.88 -0.75 4.58 5.06 2emcA16 CYS 18 HB2 0.18 0.06 -0.02 -0.04 2.97 3.15 2emcA16 CYS 18 HB3 0.34 0.06 -0.09 -0.04 2.97 3.25 2emcA16 GLY 19 H 0.13 -0.25 0.06 -0.55 8.43 7.83 2emcA16 GLY 19 HA2 0.05 0.24 0.31 -0.51 4.01 4.10 2emcA16 GLY 19 HA3 0.04 0.21 0.90 -0.51 4.01 4.65 2emcA16 LYS 20 H 0.12 -0.22 0.16 -0.55 8.42 7.92 2emcA16 LYS 20 HA -0.13 0.18 0.50 -0.75 4.32 4.12 2emcA16 LYS 20 HB2 -0.03 -0.11 0.12 -0.04 1.87 1.81 2emcA16 LYS 20 HB3 -0.61 0.05 0.03 -0.04 1.79 1.23 2emcA16 LYS 20 HG2 -0.15 0.07 0.03 -0.04 1.46 1.37 2emcA16 LYS 20 HG3 0.01 -0.01 -0.01 -0.04 1.46 1.41 2emcA16 LYS 20 HD2 -0.57 0.00 0.00 -0.04 1.69 1.08 2emcA16 LYS 20 HD3 -0.42 0.02 0.02 -0.04 1.68 1.26 2emcA16 LYS 20 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 2emcA16 LYS 20 HE3 0.03 0.02 0.00 -0.04 2.99 3.00 2emcA16 THR 21 H -0.51 0.23 0.21 -0.55 8.28 7.66 2emcA16 THR 21 HA 0.03 0.26 1.03 -0.75 4.39 4.96 2emcA16 THR 21 HB 0.11 -0.01 -0.11 -0.04 4.32 4.27 2emcA16 THR 21 HG23 0.01 0.06 -0.26 -0.04 1.22 0.99 2emcA16 PHE 22 H 0.30 0.83 0.29 -0.55 8.34 9.21 2emcA16 PHE 22 HA -0.07 0.14 0.85 -0.75 4.62 4.79 2emcA16 PHE 22 HB2 0.08 0.12 0.06 -0.04 3.15 3.37 2emcA16 PHE 22 HB3 0.09 -0.10 0.09 -0.04 3.06 3.09 2emcA16 PHE 22 HD2 0.02 0.05 -0.15 -0.04 7.28 7.16 2emcA16 PHE 22 HE2 -0.09 -0.02 -0.16 -0.04 7.38 7.07 2emcA16 PHE 22 HZ -1.07 0.02 -0.07 -0.04 7.32 6.16 2emcA16 SER 23 H -0.19 0.17 0.16 -0.55 8.46 8.06 2emcA16 SER 23 HA -0.84 0.11 0.47 -0.75 4.49 3.47 2emcA16 SER 23 HB2 -0.18 0.04 0.08 -0.04 3.95 3.85 2emcA16 SER 23 HB3 -0.39 0.07 0.15 -0.04 3.93 3.71 2emcA16 HIS 24 H 0.34 0.02 -0.13 -0.55 8.41 8.09 2emcA16 HIS 24 HA 0.04 0.29 0.92 -0.75 4.63 5.13 2emcA16 HIS 24 HB2 -0.17 0.00 0.04 -0.04 3.26 3.09 2emcA16 HIS 24 HB3 -0.41 -0.15 0.03 -0.04 3.20 2.62 2emcA16 HIS 24 HD2 -0.01 -0.03 0.09 -0.04 6.97 6.97 2emcA16 HIS 24 HE1 0.05 0.04 -0.02 -0.04 7.75 7.78 2emcA16 SER 25 H -0.65 0.22 0.14 -0.55 8.46 7.63 2emcA16 SER 25 HA -1.35 0.15 0.50 -0.75 4.49 3.03 2emcA16 SER 25 HB2 -0.43 0.06 0.05 -0.04 3.95 3.58 2emcA16 SER 25 HB3 -1.04 0.10 0.11 -0.04 3.93 3.06 2emcA16 ALA 26 H -0.38 0.13 0.02 -0.55 8.40 7.63 2emcA16 ALA 26 HA -0.22 0.10 0.31 -0.75 4.34 3.76 2emcA16 ALA 26 HB3 -0.33 0.04 0.04 -0.04 1.41 1.12 2emcA16 HIS 27 H -0.51 0.01 -0.67 -0.55 8.41 6.70 2emcA16 HIS 27 HA -0.17 0.10 0.38 -0.75 4.63 4.19 2emcA16 HIS 27 HB2 -0.09 0.10 0.02 -0.04 3.26 3.26 2emcA16 HIS 27 HB3 0.02 0.06 -0.00 -0.04 3.20 3.23 2emcA16 HIS 27 HD2 -0.02 0.06 -0.06 -0.04 6.97 6.91 2emcA16 HIS 27 HE1 0.19 0.04 0.00 -0.04 7.75 7.94 2emcA16 LEU 28 H -0.40 0.27 -0.11 -0.55 8.37 7.58 2emcA16 LEU 28 HA -1.20 0.03 0.35 -0.75 4.35 2.78 2emcA16 LEU 28 HB2 -0.03 0.03 -0.01 -0.04 1.64 1.59 2emcA16 LEU 28 HB3 -0.21 0.07 0.20 -0.04 1.64 1.66 2emcA16 LEU 28 HG 0.00 0.03 -0.36 -0.04 1.64 1.28 2emcA16 LEU 28 HD13 0.23 -0.02 -0.19 -0.04 0.93 0.91 2emcA16 LEU 28 HD23 0.23 -0.01 -0.17 -0.04 0.89 0.90 2emcA16 SER 29 H -0.21 0.56 -0.02 -0.55 8.46 8.24 2emcA16 SER 29 HA -0.06 0.02 0.31 -0.75 4.49 4.01 2emcA16 SER 29 HB2 -0.10 -0.03 0.01 -0.04 3.95 3.78 2emcA16 SER 29 HB3 -0.12 0.06 -0.01 -0.04 3.93 3.81 2emcA16 LYS 30 H -0.15 0.39 -0.51 -0.55 8.42 7.59 2emcA16 LYS 30 HA -0.06 0.05 0.50 -0.75 4.32 4.05 2emcA16 LYS 30 HB2 -0.08 0.21 0.17 -0.04 1.87 2.12 2emcA16 LYS 30 HB3 -0.05 0.06 0.09 -0.04 1.79 1.85 2emcA16 LYS 30 HG2 -0.03 -0.01 0.04 -0.04 1.46 1.42 2emcA16 LYS 30 HG3 -0.04 -0.03 0.04 -0.04 1.46 1.39 2emcA16 LYS 30 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.60 2emcA16 LYS 30 HD3 0.01 0.00 -0.05 -0.04 1.68 1.60 2emcA16 LYS 30 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.94 2emcA16 LYS 30 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.92 2emcA16 HIS 31 H -0.12 0.55 -0.03 -0.55 8.41 8.26 2emcA16 HIS 31 HA -0.05 0.05 0.47 -0.75 4.63 4.34 2emcA16 HIS 31 HB2 -0.01 -0.02 0.11 -0.04 3.26 3.30 2emcA16 HIS 31 HB3 -0.45 0.08 0.20 -0.04 3.20 2.98 2emcA16 HIS 31 HD2 0.22 -0.02 -0.18 -0.04 6.97 6.95 2emcA16 HIS 31 HE1 0.09 0.04 -0.00 -0.04 7.75 7.84 2emcA16 GLN 32 H -0.05 0.34 -0.65 -0.55 8.47 7.57 2emcA16 GLN 32 HA 0.04 0.01 0.56 -0.75 4.36 4.21 2emcA16 GLN 32 HB2 -0.01 0.28 0.14 -0.04 2.15 2.52 2emcA16 GLN 32 HB3 0.03 -0.04 0.01 -0.04 2.02 1.97 2emcA16 GLN 32 HG2 0.15 -0.11 -0.04 -0.04 2.40 2.35 2emcA16 GLN 32 HG3 0.04 0.14 -0.26 -0.04 2.39 2.27 2emcA16 GLN 32 HE21 0.12 -0.12 -0.04 -0.04 6.97 6.89 2emcA16 GLN 32 HE22 0.07 0.04 -0.03 -0.04 7.69 7.73 2emcA16 LEU 33 H -0.06 0.37 -0.12 -0.55 8.37 8.01 2emcA16 LEU 33 HA -0.03 0.01 0.40 -0.75 4.35 3.98 2emcA16 LEU 33 HB2 -0.05 0.14 0.12 -0.04 1.64 1.81 2emcA16 LEU 33 HB3 -0.04 -0.00 0.11 -0.04 1.64 1.67 2emcA16 LEU 33 HG -0.04 0.15 0.20 -0.04 1.64 1.91 2emcA16 LEU 33 HD13 -0.04 -0.01 0.08 -0.04 0.93 0.92 2emcA16 LEU 33 HD23 -0.02 -0.01 0.05 -0.04 0.89 0.86 2emcA16 ILE 34 H -0.17 0.13 -0.76 -0.55 8.25 6.89 2emcA16 ILE 34 HA -0.11 0.09 0.41 -0.75 4.18 3.83 2emcA16 ILE 34 HB -0.18 -0.04 0.05 -0.04 1.89 1.69 2emcA16 ILE 34 HG12 -0.73 0.06 0.06 -0.04 1.49 0.84 2emcA16 ILE 34 HG13 -0.63 -0.04 -0.35 -0.04 1.21 0.16 2emcA16 ILE 34 HG23 -0.15 0.00 0.02 -0.04 0.93 0.76 2emcA16 ILE 34 HD13 -0.55 -0.06 0.05 -0.04 0.88 0.27 2emcA16 HIS 35 H -0.14 0.31 -0.23 -0.55 8.41 7.81 2emcA16 HIS 35 HA -0.05 0.07 0.50 -0.75 4.63 4.40 2emcA16 HIS 35 HB2 -0.06 0.14 0.18 -0.04 3.26 3.48 2emcA16 HIS 35 HB3 -0.02 -0.04 0.02 -0.04 3.20 3.11 2emcA16 HIS 35 HD2 -0.12 -0.02 0.07 -0.04 6.97 6.86 2emcA16 HIS 35 HE1 0.05 0.03 -0.11 -0.04 7.75 7.67 2emcA16 ALA 36 H 0.02 0.22 -0.20 -0.55 8.40 7.90 2emcA16 ALA 36 HA 0.03 0.01 0.55 -0.75 4.34 4.17 2emcA16 ALA 36 HB3 0.01 -0.01 0.06 -0.04 1.41 1.43 2emcA16 GLY 37 H 0.01 0.14 0.09 -0.55 8.43 8.12 2emcA16 GLY 37 HA2 -0.00 0.20 0.87 -0.51 4.01 4.57 2emcA16 GLY 37 HA3 0.00 0.03 0.31 -0.51 4.01 3.84 2emcA16 GLU 38 H -0.00 0.26 -0.05 -0.55 8.60 8.26 2emcA16 GLU 38 HA -0.00 0.17 0.93 -0.75 4.29 4.64 2emcA16 GLU 38 HB2 -0.00 0.02 -0.03 -0.04 2.09 2.04 2emcA16 GLU 38 HB3 0.00 0.03 -0.05 -0.04 1.99 1.93 2emcA16 GLU 38 HG2 -0.00 -0.01 -0.05 -0.04 2.34 2.24 2emcA16 GLU 38 HG3 -0.00 -0.04 -0.02 -0.04 2.34 2.23 2emcA16 ASN 39 H -0.00 0.26 0.08 -0.55 8.53 8.32 2emcA16 ASN 39 HA -0.00 0.18 0.83 -0.75 4.76 5.01 2emcA16 ASN 39 HB2 -0.00 0.01 -0.15 -0.04 2.88 2.69 2emcA16 ASN 39 HB3 -0.00 -0.03 -0.03 -0.04 2.79 2.69 2emcA16 ASN 39 HD21 -0.00 -0.02 -0.03 -0.04 7.03 6.94 2emcA16 ASN 39 HD22 -0.00 -0.09 -0.32 -0.04 7.74 7.29 2emcA16 PRO 40 HA -0.00 0.09 0.45 -0.51 4.44 4.47 2emcA16 PRO 40 HB2 -0.00 0.01 -0.07 -0.04 2.28 2.18 2emcA16 PRO 40 HB3 -0.00 0.05 0.06 -0.04 2.02 2.09 2emcA16 PRO 40 HG2 -0.00 -0.00 0.12 -0.04 2.03 2.10 2emcA16 PRO 40 HG3 -0.00 0.03 0.07 -0.04 2.03 2.09 2emcA16 PRO 40 HD2 -0.00 0.09 0.24 -0.04 3.68 3.96 2emcA16 PRO 40 HD3 -0.00 0.16 0.14 -0.04 3.65 3.90 2emcA16 SER 41 H -0.00 0.24 0.06 -0.55 8.46 8.21 2emcA16 SER 41 HA -0.00 0.12 0.84 -0.75 4.49 4.70 2emcA16 SER 41 HB2 -0.00 0.04 0.05 -0.04 3.95 4.00 2emcA16 SER 41 HB3 -0.00 0.08 0.18 -0.04 3.93 4.16 2emcA16 GLY 42 H -0.00 0.21 -0.08 -0.55 8.43 8.01 2emcA16 GLY 42 HA2 -0.00 -0.04 0.31 -0.51 4.01 3.77 2emcA16 GLY 42 HA3 -0.00 0.01 0.33 -0.51 4.01 3.85 2emcA16 PRO 43 HA -0.00 -0.04 0.46 -0.51 4.44 4.35 2emcA16 PRO 43 HB2 -0.00 0.00 0.06 -0.04 2.28 2.30 2emcA16 PRO 43 HB3 -0.00 -0.02 0.14 -0.04 2.02 2.09 2emcA16 PRO 43 HG2 -0.00 0.10 0.03 -0.04 2.03 2.11 2emcA16 PRO 43 HG3 -0.00 -0.01 0.06 -0.04 2.03 2.03 2emcA16 PRO 43 HD2 -0.00 0.16 -0.08 -0.04 3.68 3.72 2emcA16 PRO 43 HD3 -0.00 0.02 0.14 -0.04 3.65 3.77 2emcA16 SER 44 H -0.00 0.07 0.16 -0.55 8.46 8.14 2emcA16 SER 44 HA -0.00 -0.06 0.32 -0.75 4.49 4.00 2emcA16 SER 44 HB2 -0.00 0.01 0.17 -0.04 3.95 4.09 2emcA16 SER 44 HB3 -0.00 -0.05 0.04 -0.04 3.93 3.89 2emcA16 SER 45 H -0.00 -0.05 -0.31 -0.55 8.46 7.56 2emcA16 SER 45 HA -0.00 0.18 0.68 -0.75 4.49 4.60 2emcA16 SER 45 HB2 -0.00 -0.06 -0.08 -0.04 3.95 3.78 2emcA16 SER 45 HB3 -0.00 0.24 -0.25 -0.04 3.93 3.88 2emcA16 GLY 46 H -0.00 -0.01 -0.04 -0.55 8.43 7.83 2emcA16 GLY 46 HA2 -0.00 0.31 0.72 -0.51 4.01 4.52 2emcA16 GLY 46 HA3 -0.00 0.04 0.13 -0.51 4.01 3.66