============================================================================= 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 -8.126 -7.166 4.897 -99.200 -91.000 PHE 13 1.000 -9.968 -0.421 -0.586 -99.200 -91.000 PHE 22 1.000 -4.733 -0.625 6.067 -99.200 -91.000 HIS 24 0.900 -15.274 -0.412 4.311 -99.200 -91.000 HIS 27 0.900 -10.873 1.034 7.663 -99.200 -91.000 HIS 31 0.900 -0.713 1.796 6.971 -99.200 -91.000 HIS 35 0.900 4.056 3.457 4.928 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2emcA13 GLY 1 HA2 -0.00 -0.10 0.18 -0.51 4.01 3.58 2emcA13 GLY 1 HA3 -0.00 0.03 0.20 -0.51 4.01 3.73 2emcA13 SER 2 H -0.00 0.11 0.09 -0.55 8.46 8.11 2emcA13 SER 2 HA -0.00 0.06 0.34 -0.75 4.49 4.14 2emcA13 SER 2 HB2 -0.00 -0.06 0.13 -0.04 3.95 3.98 2emcA13 SER 2 HB3 -0.00 -0.04 -0.03 -0.04 3.93 3.82 2emcA13 SER 3 H -0.00 -0.04 -0.33 -0.55 8.46 7.54 2emcA13 SER 3 HA -0.00 -0.11 0.32 -0.75 4.49 3.94 2emcA13 SER 3 HB2 -0.00 0.00 0.01 -0.04 3.95 3.92 2emcA13 SER 3 HB3 -0.00 -0.05 0.06 -0.04 3.93 3.90 2emcA13 GLY 4 H -0.01 -0.01 0.12 -0.55 8.43 7.99 2emcA13 GLY 4 HA2 -0.01 0.01 0.37 -0.51 4.01 3.88 2emcA13 GLY 4 HA3 -0.00 0.31 0.92 -0.51 4.01 4.73 2emcA13 SER 5 H -0.01 0.37 -0.07 -0.55 8.46 8.21 2emcA13 SER 5 HA -0.01 0.07 0.31 -0.75 4.49 4.11 2emcA13 SER 5 HB2 -0.01 0.09 0.10 -0.04 3.95 4.09 2emcA13 SER 5 HB3 -0.01 -0.13 0.04 -0.04 3.93 3.80 2emcA13 SER 6 H -0.01 -0.12 -0.34 -0.55 8.46 7.45 2emcA13 SER 6 HA -0.01 -0.08 0.30 -0.75 4.49 3.94 2emcA13 SER 6 HB2 -0.01 -0.02 0.01 -0.04 3.95 3.88 2emcA13 SER 6 HB3 -0.01 -0.07 0.06 -0.04 3.93 3.87 2emcA13 GLY 7 H -0.02 0.00 0.07 -0.55 8.43 7.94 2emcA13 GLY 7 HA2 -0.03 -0.04 0.45 -0.51 4.01 3.87 2emcA13 GLY 7 HA3 -0.02 0.20 0.47 -0.51 4.01 4.15 2emcA13 THR 8 H -0.04 0.13 0.15 -0.55 8.28 7.97 2emcA13 THR 8 HA -0.02 0.19 0.86 -0.75 4.39 4.67 2emcA13 THR 8 HB -0.02 0.03 -0.03 -0.04 4.32 4.25 2emcA13 THR 8 HG23 -0.02 0.01 -0.08 -0.04 1.22 1.09 2emcA13 LYS 9 H -0.02 0.17 0.07 -0.55 8.42 8.08 2emcA13 LYS 9 HA -0.04 0.16 0.68 -0.75 4.32 4.36 2emcA13 LYS 9 HB2 -0.02 0.03 0.04 -0.04 1.87 1.87 2emcA13 LYS 9 HB3 -0.02 -0.02 0.17 -0.04 1.79 1.88 2emcA13 LYS 9 HG2 -0.03 -0.04 -0.06 -0.04 1.46 1.29 2emcA13 LYS 9 HG3 -0.02 0.12 -0.24 -0.04 1.46 1.28 2emcA13 LYS 9 HD2 -0.02 0.01 -0.07 -0.04 1.69 1.57 2emcA13 LYS 9 HD3 -0.02 -0.02 -0.05 -0.04 1.68 1.54 2emcA13 LYS 9 HE2 -0.03 0.14 -0.10 -0.04 2.99 2.96 2emcA13 LYS 9 HE3 -0.00 -0.03 -0.09 -0.04 2.99 2.83 2emcA13 GLU 10 H -0.09 0.31 -0.03 -0.55 8.60 8.25 2emcA13 GLU 10 HA 0.03 0.10 0.48 -0.75 4.29 4.14 2emcA13 GLU 10 HB2 -0.21 -0.02 0.09 -0.04 2.09 1.91 2emcA13 GLU 10 HB3 0.15 -0.01 -0.03 -0.04 1.99 2.07 2emcA13 GLU 10 HG2 -0.05 -0.03 -0.14 -0.04 2.34 2.09 2emcA13 GLU 10 HG3 -0.05 0.01 -0.01 -0.04 2.34 2.25 2emcA13 HIS 11 H -0.08 0.07 -0.01 -0.55 8.41 7.85 2emcA13 HIS 11 HA -0.01 0.23 0.79 -0.75 4.63 4.89 2emcA13 HIS 11 HB2 0.06 0.06 -0.09 -0.04 3.26 3.25 2emcA13 HIS 11 HB3 0.12 0.13 -0.47 -0.04 3.20 2.94 2emcA13 HIS 11 HD2 -0.01 -0.01 -0.63 -0.04 6.97 6.28 2emcA13 HIS 11 HE1 -0.09 0.05 -0.03 -0.04 7.75 7.64 2emcA13 PRO 12 HA -0.17 0.10 0.35 -0.51 4.44 4.22 2emcA13 PRO 12 HB2 -0.79 -0.03 0.03 -0.04 2.28 1.45 2emcA13 PRO 12 HB3 -0.27 0.03 0.11 -0.04 2.02 1.85 2emcA13 PRO 12 HG2 -0.65 0.06 0.08 -0.04 2.03 1.47 2emcA13 PRO 12 HG3 -0.24 0.01 0.14 -0.04 2.03 1.91 2emcA13 PRO 12 HD2 0.06 0.09 0.31 -0.04 3.68 4.10 2emcA13 PRO 12 HD3 -0.05 0.18 0.24 -0.04 3.65 3.99 2emcA13 PHE 13 H 0.11 0.17 -0.43 -0.55 8.34 7.64 2emcA13 PHE 13 HA 0.10 0.18 0.91 -0.75 4.62 5.05 2emcA13 PHE 13 HB2 0.24 0.18 0.08 -0.04 3.15 3.60 2emcA13 PHE 13 HB3 0.15 -0.09 -0.05 -0.04 3.06 3.03 2emcA13 PHE 13 HD2 0.08 0.18 -0.31 -0.04 7.28 7.19 2emcA13 PHE 13 HE2 -0.02 0.07 0.04 -0.04 7.38 7.42 2emcA13 PHE 13 HZ -0.00 0.01 0.02 -0.04 7.32 7.30 2emcA13 LYS 14 H 0.20 0.23 0.04 -0.55 8.42 8.34 2emcA13 LYS 14 HA 0.18 0.21 1.08 -0.75 4.32 5.04 2emcA13 LYS 14 HB2 0.05 0.00 -0.12 -0.04 1.87 1.76 2emcA13 LYS 14 HB3 0.07 -0.05 0.02 -0.04 1.79 1.79 2emcA13 LYS 14 HG2 0.05 0.29 -0.19 -0.04 1.46 1.57 2emcA13 LYS 14 HG3 0.01 -0.03 -0.09 -0.04 1.46 1.31 2emcA13 LYS 14 HD2 0.04 -0.09 -0.12 -0.04 1.69 1.48 2emcA13 LYS 14 HD3 0.07 0.02 -0.78 -0.04 1.68 0.95 2emcA13 LYS 14 HE2 0.03 0.04 -0.03 -0.04 2.99 2.99 2emcA13 LYS 14 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.88 2emcA13 CYS 15 H 0.27 0.35 -0.01 -0.55 8.50 8.57 2emcA13 CYS 15 HA 0.20 0.02 0.40 -0.75 4.58 4.45 2emcA13 CYS 15 HB2 0.47 0.09 0.05 -0.04 2.97 3.53 2emcA13 CYS 15 HB3 0.29 -0.28 0.19 -0.04 2.97 3.13 2emcA13 ASN 16 H 0.08 0.11 0.23 -0.55 8.53 8.40 2emcA13 ASN 16 HA 0.04 0.27 0.70 -0.75 4.76 5.02 2emcA13 ASN 16 HB2 0.02 -0.05 0.08 -0.04 2.88 2.89 2emcA13 ASN 16 HB3 0.01 0.06 0.07 -0.04 2.79 2.88 2emcA13 ASN 16 HD21 0.05 -0.07 0.05 -0.04 7.03 7.01 2emcA13 ASN 16 HD22 0.05 0.03 0.02 -0.04 7.74 7.80 2emcA13 GLU 17 H -0.02 -0.08 0.02 -0.55 8.60 7.98 2emcA13 GLU 17 HA -0.16 0.18 0.48 -0.75 4.29 4.04 2emcA13 GLU 17 HB2 -0.96 -0.08 0.07 -0.04 2.09 1.08 2emcA13 GLU 17 HB3 -0.90 0.11 0.06 -0.04 1.99 1.21 2emcA13 GLU 17 HG2 -0.14 0.04 0.01 -0.04 2.34 2.22 2emcA13 GLU 17 HG3 -0.08 -0.12 0.09 -0.04 2.34 2.19 2emcA13 CYS 18 H 0.06 -0.23 -0.23 -0.55 8.50 7.56 2emcA13 CYS 18 HA 0.06 0.30 0.88 -0.75 4.58 5.06 2emcA13 CYS 18 HB2 0.18 0.07 -0.02 -0.04 2.97 3.16 2emcA13 CYS 18 HB3 0.38 0.06 -0.10 -0.04 2.97 3.28 2emcA13 GLY 19 H 0.13 -0.27 -0.02 -0.55 8.43 7.73 2emcA13 GLY 19 HA2 0.05 0.30 0.32 -0.51 4.01 4.17 2emcA13 GLY 19 HA3 0.03 0.22 0.91 -0.51 4.01 4.67 2emcA13 LYS 20 H 0.13 -0.23 0.12 -0.55 8.42 7.89 2emcA13 LYS 20 HA -0.12 0.18 0.49 -0.75 4.32 4.12 2emcA13 LYS 20 HB2 0.03 -0.11 0.11 -0.04 1.87 1.86 2emcA13 LYS 20 HB3 -0.55 0.02 0.05 -0.04 1.79 1.28 2emcA13 LYS 20 HG2 -0.14 0.07 0.03 -0.04 1.46 1.38 2emcA13 LYS 20 HG3 0.03 -0.00 -0.02 -0.04 1.46 1.43 2emcA13 LYS 20 HD2 -0.32 0.00 -0.00 -0.04 1.69 1.32 2emcA13 LYS 20 HD3 -0.42 0.00 0.01 -0.04 1.68 1.24 2emcA13 LYS 20 HE2 -0.08 0.02 0.01 -0.04 2.99 2.89 2emcA13 LYS 20 HE3 0.05 0.02 -0.01 -0.04 2.99 3.01 2emcA13 THR 21 H -0.49 0.21 0.21 -0.55 8.28 7.67 2emcA13 THR 21 HA 0.08 0.26 1.03 -0.75 4.39 5.01 2emcA13 THR 21 HB -0.22 -0.04 0.04 -0.04 4.32 4.06 2emcA13 THR 21 HG23 -0.09 0.09 -0.10 -0.04 1.22 1.07 2emcA13 PHE 22 H 0.49 0.79 0.25 -0.55 8.34 9.31 2emcA13 PHE 22 HA 0.21 0.14 0.92 -0.75 4.62 5.14 2emcA13 PHE 22 HB2 0.19 0.07 0.06 -0.04 3.15 3.43 2emcA13 PHE 22 HB3 0.18 -0.08 0.08 -0.04 3.06 3.20 2emcA13 PHE 22 HD2 0.06 0.02 -0.17 -0.04 7.28 7.15 2emcA13 PHE 22 HE2 -0.11 -0.02 -0.15 -0.04 7.38 7.07 2emcA13 PHE 22 HZ -1.26 0.04 -0.07 -0.04 7.32 5.99 2emcA13 SER 23 H 0.00 0.17 0.16 -0.55 8.46 8.24 2emcA13 SER 23 HA -0.04 0.08 0.46 -0.75 4.49 4.24 2emcA13 SER 23 HB2 0.12 -0.06 0.14 -0.04 3.95 4.11 2emcA13 SER 23 HB3 -0.03 0.05 0.07 -0.04 3.93 3.98 2emcA13 HIS 24 H 0.55 0.02 -0.10 -0.55 8.41 8.34 2emcA13 HIS 24 HA 0.30 0.28 0.90 -0.75 4.63 5.36 2emcA13 HIS 24 HB2 0.03 0.00 0.05 -0.04 3.26 3.30 2emcA13 HIS 24 HB3 -0.26 -0.13 0.00 -0.04 3.20 2.77 2emcA13 HIS 24 HD2 -0.00 -0.05 0.06 -0.04 6.97 6.94 2emcA13 HIS 24 HE1 0.05 0.04 -0.02 -0.04 7.75 7.78 2emcA13 SER 25 H -0.40 0.22 0.14 -0.55 8.46 7.87 2emcA13 SER 25 HA -1.41 0.14 0.47 -0.75 4.49 2.93 2emcA13 SER 25 HB2 -0.49 0.04 0.03 -0.04 3.95 3.48 2emcA13 SER 25 HB3 -1.10 0.12 0.11 -0.04 3.93 3.01 2emcA13 ALA 26 H -0.27 0.15 0.02 -0.55 8.40 7.75 2emcA13 ALA 26 HA -0.19 0.09 0.29 -0.75 4.34 3.77 2emcA13 ALA 26 HB3 -0.28 0.04 0.03 -0.04 1.41 1.15 2emcA13 HIS 27 H -0.40 0.00 -0.86 -0.55 8.41 6.60 2emcA13 HIS 27 HA -0.12 0.10 0.40 -0.75 4.63 4.26 2emcA13 HIS 27 HB2 0.01 0.13 0.06 -0.04 3.26 3.42 2emcA13 HIS 27 HB3 0.11 0.04 -0.01 -0.04 3.20 3.30 2emcA13 HIS 27 HD2 0.01 0.06 -0.06 -0.04 6.97 6.94 2emcA13 HIS 27 HE1 0.07 0.03 0.00 -0.04 7.75 7.82 2emcA13 LEU 28 H -0.34 0.30 0.03 -0.55 8.37 7.81 2emcA13 LEU 28 HA -1.13 0.02 0.34 -0.75 4.35 2.83 2emcA13 LEU 28 HB2 -0.08 0.01 0.01 -0.04 1.64 1.54 2emcA13 LEU 28 HB3 -0.26 0.04 0.20 -0.04 1.64 1.57 2emcA13 LEU 28 HG -0.03 0.03 -0.35 -0.04 1.64 1.25 2emcA13 LEU 28 HD13 0.18 -0.02 -0.16 -0.04 0.93 0.89 2emcA13 LEU 28 HD23 0.16 -0.00 -0.14 -0.04 0.89 0.88 2emcA13 SER 29 H -0.22 0.43 -0.08 -0.55 8.46 8.03 2emcA13 SER 29 HA -0.07 0.03 0.30 -0.75 4.49 3.99 2emcA13 SER 29 HB2 -0.10 -0.02 0.00 -0.04 3.95 3.79 2emcA13 SER 29 HB3 -0.13 0.03 -0.05 -0.04 3.93 3.73 2emcA13 LYS 30 H -0.14 0.34 -0.56 -0.55 8.42 7.51 2emcA13 LYS 30 HA -0.06 0.04 0.51 -0.75 4.32 4.06 2emcA13 LYS 30 HB2 -0.07 0.24 0.19 -0.04 1.87 2.19 2emcA13 LYS 30 HB3 -0.04 0.06 0.10 -0.04 1.79 1.87 2emcA13 LYS 30 HG2 -0.02 -0.01 -0.01 -0.04 1.46 1.38 2emcA13 LYS 30 HG3 -0.04 -0.02 0.06 -0.04 1.46 1.42 2emcA13 LYS 30 HD2 -0.02 0.00 -0.01 -0.04 1.69 1.62 2emcA13 LYS 30 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.61 2emcA13 LYS 30 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.91 2emcA13 LYS 30 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.94 2emcA13 HIS 31 H -0.12 0.61 0.01 -0.55 8.41 8.36 2emcA13 HIS 31 HA -0.06 0.05 0.47 -0.75 4.63 4.34 2emcA13 HIS 31 HB2 -0.04 -0.03 0.09 -0.04 3.26 3.24 2emcA13 HIS 31 HB3 -0.55 0.07 0.18 -0.04 3.20 2.86 2emcA13 HIS 31 HD2 0.16 -0.03 -0.18 -0.04 6.97 6.89 2emcA13 HIS 31 HE1 0.09 0.04 -0.00 -0.04 7.75 7.83 2emcA13 GLN 32 H -0.06 0.37 -0.60 -0.55 8.47 7.63 2emcA13 GLN 32 HA 0.01 0.01 0.57 -0.75 4.36 4.20 2emcA13 GLN 32 HB2 -0.02 0.28 0.12 -0.04 2.15 2.49 2emcA13 GLN 32 HB3 0.03 -0.03 0.01 -0.04 2.02 1.98 2emcA13 GLN 32 HG2 0.14 -0.11 -0.05 -0.04 2.40 2.34 2emcA13 GLN 32 HG3 0.02 0.11 -0.28 -0.04 2.39 2.20 2emcA13 GLN 32 HE21 0.10 -0.13 0.02 -0.04 6.97 6.91 2emcA13 GLN 32 HE22 0.05 0.04 -0.01 -0.04 7.69 7.74 2emcA13 LEU 33 H -0.07 0.36 -0.15 -0.55 8.37 7.97 2emcA13 LEU 33 HA -0.03 0.04 0.37 -0.75 4.35 3.97 2emcA13 LEU 33 HB2 -0.05 0.14 0.08 -0.04 1.64 1.77 2emcA13 LEU 33 HB3 -0.04 -0.00 0.10 -0.04 1.64 1.66 2emcA13 LEU 33 HG -0.04 0.17 0.20 -0.04 1.64 1.93 2emcA13 LEU 33 HD13 -0.03 -0.03 0.06 -0.04 0.93 0.88 2emcA13 LEU 33 HD23 -0.02 -0.01 0.04 -0.04 0.89 0.86 2emcA13 ILE 34 H -0.18 0.13 -0.92 -0.55 8.25 6.72 2emcA13 ILE 34 HA -0.10 0.11 0.43 -0.75 4.18 3.86 2emcA13 ILE 34 HB -0.16 -0.03 0.04 -0.04 1.89 1.69 2emcA13 ILE 34 HG12 -0.76 0.13 0.06 -0.04 1.49 0.87 2emcA13 ILE 34 HG13 -0.55 -0.03 -0.40 -0.04 1.21 0.19 2emcA13 ILE 34 HG23 -0.16 0.02 -0.00 -0.04 0.93 0.75 2emcA13 ILE 34 HD13 -0.50 -0.02 0.02 -0.04 0.88 0.35 2emcA13 HIS 35 H -0.16 0.32 -0.16 -0.55 8.41 7.87 2emcA13 HIS 35 HA -0.05 0.08 0.51 -0.75 4.63 4.42 2emcA13 HIS 35 HB2 -0.06 0.14 0.19 -0.04 3.26 3.49 2emcA13 HIS 35 HB3 -0.03 -0.02 0.03 -0.04 3.20 3.15 2emcA13 HIS 35 HD2 -0.11 -0.03 0.07 -0.04 6.97 6.86 2emcA13 HIS 35 HE1 0.05 0.04 -0.12 -0.04 7.75 7.68 2emcA13 ALA 36 H 0.02 0.25 -0.30 -0.55 8.40 7.82 2emcA13 ALA 36 HA 0.02 0.12 0.60 -0.75 4.34 4.33 2emcA13 ALA 36 HB3 0.01 -0.01 0.11 -0.04 1.41 1.48 2emcA13 GLY 37 H 0.01 0.42 -0.36 -0.55 8.43 7.95 2emcA13 GLY 37 HA2 -0.01 0.13 0.83 -0.51 4.01 4.45 2emcA13 GLY 37 HA3 -0.01 0.03 0.26 -0.51 4.01 3.78 2emcA13 GLU 38 H -0.00 0.32 0.17 -0.55 8.60 8.54 2emcA13 GLU 38 HA 0.00 0.06 0.52 -0.75 4.29 4.11 2emcA13 GLU 38 HB2 0.00 -0.01 0.02 -0.04 2.09 2.06 2emcA13 GLU 38 HB3 0.00 0.13 -0.24 -0.04 1.99 1.85 2emcA13 GLU 38 HG2 0.00 0.01 -0.17 -0.04 2.34 2.14 2emcA13 GLU 38 HG3 -0.00 -0.01 -0.29 -0.04 2.34 2.00 2emcA13 ASN 39 H -0.00 0.20 0.14 -0.55 8.53 8.32 2emcA13 ASN 39 HA -0.00 0.24 0.93 -0.75 4.76 5.18 2emcA13 ASN 39 HB2 -0.00 0.06 -0.06 -0.04 2.88 2.83 2emcA13 ASN 39 HB3 -0.00 0.02 -0.07 -0.04 2.79 2.69 2emcA13 ASN 39 HD21 -0.00 0.01 -0.06 -0.04 7.03 6.94 2emcA13 ASN 39 HD22 -0.00 -0.01 -0.04 -0.04 7.74 7.65 2emcA13 PRO 40 HA -0.00 0.06 0.38 -0.51 4.44 4.37 2emcA13 PRO 40 HB2 -0.00 0.02 0.10 -0.04 2.28 2.36 2emcA13 PRO 40 HB3 -0.00 0.03 0.06 -0.04 2.02 2.07 2emcA13 PRO 40 HG2 -0.00 0.01 0.16 -0.04 2.03 2.16 2emcA13 PRO 40 HG3 -0.00 0.03 0.09 -0.04 2.03 2.12 2emcA13 PRO 40 HD2 -0.00 0.08 0.20 -0.04 3.68 3.92 2emcA13 PRO 40 HD3 -0.00 0.18 0.16 -0.04 3.65 3.94 2emcA13 SER 41 H -0.00 0.30 0.23 -0.55 8.46 8.45 2emcA13 SER 41 HA -0.00 0.07 0.73 -0.75 4.49 4.53 2emcA13 SER 41 HB2 -0.00 -0.04 0.00 -0.04 3.95 3.87 2emcA13 SER 41 HB3 -0.00 0.05 -0.22 -0.04 3.93 3.73 2emcA13 GLY 42 H -0.00 0.14 0.12 -0.55 8.43 8.14 2emcA13 GLY 42 HA2 0.00 0.03 0.36 -0.51 4.01 3.89 2emcA13 GLY 42 HA3 0.00 0.20 0.92 -0.51 4.01 4.62 2emcA13 PRO 43 HA 0.00 0.09 0.42 -0.51 4.44 4.44 2emcA13 PRO 43 HB2 0.00 0.03 0.08 -0.04 2.28 2.34 2emcA13 PRO 43 HB3 0.00 0.00 0.12 -0.04 2.02 2.11 2emcA13 PRO 43 HG2 0.00 0.05 0.00 -0.04 2.03 2.04 2emcA13 PRO 43 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 2emcA13 PRO 43 HD2 0.00 0.13 0.25 -0.04 3.68 4.02 2emcA13 PRO 43 HD3 0.00 0.10 0.19 -0.04 3.65 3.90 2emcA13 SER 44 H 0.00 -0.05 -0.87 -0.55 8.46 6.99 2emcA13 SER 44 HA 0.00 0.00 0.29 -0.75 4.49 4.03 2emcA13 SER 44 HB2 0.00 0.03 -0.10 -0.04 3.95 3.84 2emcA13 SER 44 HB3 0.00 0.04 -0.02 -0.04 3.93 3.91 2emcA13 SER 45 H 0.00 0.21 0.19 -0.55 8.46 8.31 2emcA13 SER 45 HA 0.00 0.12 0.51 -0.75 4.49 4.37 2emcA13 SER 45 HB2 0.00 -0.14 0.11 -0.04 3.95 3.89 2emcA13 SER 45 HB3 0.00 0.23 -0.18 -0.04 3.93 3.93 2emcA13 GLY 46 H 0.00 0.11 0.04 -0.55 8.43 8.03 2emcA13 GLY 46 HA2 0.00 0.05 0.16 -0.51 4.01 3.70 2emcA13 GLY 46 HA3 0.00 0.27 0.76 -0.51 4.01 4.54