============================================================================= 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 -8.805 -7.060 4.686 -99.200 -91.000 PHE 13 1.000 -10.128 -0.603 -0.579 -99.200 -91.000 PHE 22 1.000 -4.766 -0.626 6.200 -99.200 -91.000 HIS 24 0.900 -15.406 -0.186 4.328 -99.200 -91.000 HIS 27 0.900 -10.889 1.052 7.736 -99.200 -91.000 HIS 31 0.900 -0.693 1.732 7.030 -99.200 -91.000 HIS 35 0.900 4.132 3.469 5.017 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2emcA11 GLY 1 HA2 -0.01 -0.09 0.21 -0.51 4.01 3.61 2emcA11 GLY 1 HA3 -0.01 -0.03 0.15 -0.51 4.01 3.61 2emcA11 SER 2 H -0.01 0.17 0.07 -0.55 8.46 8.15 2emcA11 SER 2 HA -0.01 0.12 0.65 -0.75 4.49 4.49 2emcA11 SER 2 HB2 -0.01 0.12 -0.21 -0.04 3.95 3.81 2emcA11 SER 2 HB3 -0.01 -0.07 -0.03 -0.04 3.93 3.78 2emcA11 SER 3 H -0.01 0.28 0.10 -0.55 8.46 8.28 2emcA11 SER 3 HA -0.02 0.09 0.94 -0.75 4.49 4.75 2emcA11 SER 3 HB2 -0.02 -0.02 0.03 -0.04 3.95 3.90 2emcA11 SER 3 HB3 -0.01 -0.01 -0.12 -0.04 3.93 3.74 2emcA11 GLY 4 H -0.02 0.08 0.06 -0.55 8.43 8.01 2emcA11 GLY 4 HA2 -0.02 -0.09 0.42 -0.51 4.01 3.81 2emcA11 GLY 4 HA3 -0.02 0.14 0.35 -0.51 4.01 3.97 2emcA11 SER 5 H -0.01 0.04 0.12 -0.55 8.46 8.07 2emcA11 SER 5 HA -0.01 0.13 0.44 -0.75 4.49 4.30 2emcA11 SER 5 HB2 -0.01 -0.01 0.10 -0.04 3.95 3.99 2emcA11 SER 5 HB3 -0.01 -0.07 0.13 -0.04 3.93 3.94 2emcA11 SER 6 H -0.01 0.01 0.07 -0.55 8.46 7.98 2emcA11 SER 6 HA -0.01 0.28 0.87 -0.75 4.49 4.88 2emcA11 SER 6 HB2 -0.01 0.03 -0.08 -0.04 3.95 3.85 2emcA11 SER 6 HB3 -0.01 -0.03 -0.01 -0.04 3.93 3.83 2emcA11 GLY 7 H -0.01 0.15 0.03 -0.55 8.43 8.06 2emcA11 GLY 7 HA2 -0.02 0.25 0.83 -0.51 4.01 4.57 2emcA11 GLY 7 HA3 -0.01 0.03 0.35 -0.51 4.01 3.87 2emcA11 THR 8 H -0.01 0.19 -0.28 -0.55 8.28 7.62 2emcA11 THR 8 HA -0.01 0.15 0.81 -0.75 4.39 4.59 2emcA11 THR 8 HB -0.01 0.02 0.06 -0.04 4.32 4.36 2emcA11 THR 8 HG23 -0.01 -0.02 -0.12 -0.04 1.22 1.04 2emcA11 LYS 9 H -0.01 0.07 0.11 -0.55 8.42 8.03 2emcA11 LYS 9 HA -0.01 0.04 0.32 -0.75 4.32 3.92 2emcA11 LYS 9 HB2 -0.00 -0.03 0.06 -0.04 1.87 1.86 2emcA11 LYS 9 HB3 -0.00 0.04 -0.15 -0.04 1.79 1.63 2emcA11 LYS 9 HG2 -0.01 0.02 -0.03 -0.04 1.46 1.40 2emcA11 LYS 9 HG3 -0.01 0.03 -0.00 -0.04 1.46 1.44 2emcA11 LYS 9 HD2 -0.01 0.04 0.00 -0.04 1.69 1.68 2emcA11 LYS 9 HD3 -0.01 -0.07 0.08 -0.04 1.68 1.64 2emcA11 LYS 9 HE2 -0.01 -0.00 0.00 -0.04 2.99 2.94 2emcA11 LYS 9 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95 2emcA11 GLU 10 H -0.00 0.08 0.08 -0.55 8.60 8.22 2emcA11 GLU 10 HA 0.04 0.22 0.92 -0.75 4.29 4.71 2emcA11 GLU 10 HB2 -0.07 0.10 -0.01 -0.04 2.09 2.06 2emcA11 GLU 10 HB3 -0.17 -0.13 0.14 -0.04 1.99 1.79 2emcA11 GLU 10 HG2 0.06 -0.02 -0.09 -0.04 2.34 2.25 2emcA11 GLU 10 HG3 -0.04 0.03 0.00 -0.04 2.34 2.29 2emcA11 HIS 11 H 0.04 0.12 0.12 -0.55 8.41 8.15 2emcA11 HIS 11 HA -0.00 0.28 0.92 -0.75 4.63 5.07 2emcA11 HIS 11 HB2 0.05 -0.01 -0.01 -0.04 3.26 3.25 2emcA11 HIS 11 HB3 0.13 0.23 -0.12 -0.04 3.20 3.40 2emcA11 HIS 11 HD2 -0.01 0.15 -0.82 -0.04 6.97 6.24 2emcA11 HIS 11 HE1 -0.05 -0.00 -0.05 -0.04 7.75 7.61 2emcA11 PRO 12 HA -0.14 0.08 0.38 -0.51 4.44 4.24 2emcA11 PRO 12 HB2 -0.71 -0.01 0.05 -0.04 2.28 1.57 2emcA11 PRO 12 HB3 -0.23 0.02 0.11 -0.04 2.02 1.88 2emcA11 PRO 12 HG2 -0.59 0.09 0.08 -0.04 2.03 1.57 2emcA11 PRO 12 HG3 -0.18 0.02 0.12 -0.04 2.03 1.95 2emcA11 PRO 12 HD2 0.02 0.15 0.30 -0.04 3.68 4.11 2emcA11 PRO 12 HD3 -0.05 0.17 0.21 -0.04 3.65 3.94 2emcA11 PHE 13 H 0.14 0.14 -0.51 -0.55 8.34 7.55 2emcA11 PHE 13 HA 0.11 0.17 0.93 -0.75 4.62 5.07 2emcA11 PHE 13 HB2 0.24 0.24 0.07 -0.04 3.15 3.67 2emcA11 PHE 13 HB3 0.16 -0.08 -0.06 -0.04 3.06 3.04 2emcA11 PHE 13 HD2 0.10 0.19 -0.23 -0.04 7.28 7.30 2emcA11 PHE 13 HE2 0.07 0.09 0.06 -0.04 7.38 7.57 2emcA11 PHE 13 HZ 0.07 0.00 0.02 -0.04 7.32 7.37 2emcA11 LYS 14 H 0.19 0.24 0.08 -0.55 8.42 8.38 2emcA11 LYS 14 HA 0.19 0.28 1.07 -0.75 4.32 5.11 2emcA11 LYS 14 HB2 0.06 0.04 -0.05 -0.04 1.87 1.88 2emcA11 LYS 14 HB3 0.07 -0.04 -0.00 -0.04 1.79 1.78 2emcA11 LYS 14 HG2 0.06 -0.10 -0.33 -0.04 1.46 1.05 2emcA11 LYS 14 HG3 0.08 0.10 -0.41 -0.04 1.46 1.19 2emcA11 LYS 14 HD2 0.01 0.13 -0.09 -0.04 1.69 1.70 2emcA11 LYS 14 HD3 0.02 -0.06 -0.08 -0.04 1.68 1.52 2emcA11 LYS 14 HE2 0.03 0.03 -0.13 -0.04 2.99 2.88 2emcA11 LYS 14 HE3 0.01 0.02 -0.05 -0.04 2.99 2.92 2emcA11 CYS 15 H 0.22 0.71 0.04 -0.55 8.50 8.91 2emcA11 CYS 15 HA 0.18 0.09 0.60 -0.75 4.58 4.69 2emcA11 CYS 15 HB2 0.47 0.09 0.01 -0.04 2.97 3.49 2emcA11 CYS 15 HB3 0.30 -0.30 0.26 -0.04 2.97 3.18 2emcA11 ASN 16 H 0.07 0.24 0.21 -0.55 8.53 8.51 2emcA11 ASN 16 HA 0.03 0.15 0.34 -0.75 4.76 4.53 2emcA11 ASN 16 HB2 0.03 0.04 0.09 -0.04 2.88 3.00 2emcA11 ASN 16 HB3 0.01 -0.02 0.04 -0.04 2.79 2.78 2emcA11 ASN 16 HD21 0.02 -0.00 0.01 -0.04 7.03 7.02 2emcA11 ASN 16 HD22 0.01 0.01 0.00 -0.04 7.74 7.72 2emcA11 GLU 17 H -0.02 -0.06 -0.28 -0.55 8.60 7.69 2emcA11 GLU 17 HA -0.17 0.13 0.38 -0.75 4.29 3.88 2emcA11 GLU 17 HB2 -0.86 -0.07 0.02 -0.04 2.09 1.14 2emcA11 GLU 17 HB3 -0.92 0.12 0.03 -0.04 1.99 1.17 2emcA11 GLU 17 HG2 -0.13 0.02 0.00 -0.04 2.34 2.19 2emcA11 GLU 17 HG3 -0.07 -0.13 0.05 -0.04 2.34 2.15 2emcA11 CYS 18 H 0.03 -0.16 -0.19 -0.55 8.50 7.64 2emcA11 CYS 18 HA 0.04 0.29 0.90 -0.75 4.58 5.06 2emcA11 CYS 18 HB2 0.17 0.05 -0.00 -0.04 2.97 3.14 2emcA11 CYS 18 HB3 0.33 0.07 -0.08 -0.04 2.97 3.25 2emcA11 GLY 19 H 0.12 -0.12 0.21 -0.55 8.43 8.09 2emcA11 GLY 19 HA2 0.04 0.09 0.29 -0.51 4.01 3.92 2emcA11 GLY 19 HA3 0.03 0.20 0.92 -0.51 4.01 4.65 2emcA11 LYS 20 H 0.13 -0.15 0.19 -0.55 8.42 8.03 2emcA11 LYS 20 HA -0.12 0.17 0.46 -0.75 4.32 4.07 2emcA11 LYS 20 HB2 0.04 -0.09 0.12 -0.04 1.87 1.90 2emcA11 LYS 20 HB3 -0.52 0.03 0.06 -0.04 1.79 1.32 2emcA11 LYS 20 HG2 -0.14 0.06 0.04 -0.04 1.46 1.38 2emcA11 LYS 20 HG3 0.04 0.01 0.01 -0.04 1.46 1.47 2emcA11 LYS 20 HD2 -0.48 0.01 0.01 -0.04 1.69 1.19 2emcA11 LYS 20 HD3 -0.46 0.00 0.03 -0.04 1.68 1.21 2emcA11 LYS 20 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 2emcA11 LYS 20 HE3 -0.08 0.01 0.01 -0.04 2.99 2.88 2emcA11 THR 21 H -0.53 0.22 0.21 -0.55 8.28 7.64 2emcA11 THR 21 HA 0.07 0.30 0.99 -0.75 4.39 4.99 2emcA11 THR 21 HB -0.15 -0.03 0.05 -0.04 4.32 4.15 2emcA11 THR 21 HG23 -0.08 0.08 -0.16 -0.04 1.22 1.01 2emcA11 PHE 22 H 0.45 0.76 0.27 -0.55 8.34 9.27 2emcA11 PHE 22 HA 0.26 0.14 0.88 -0.75 4.62 5.15 2emcA11 PHE 22 HB2 0.18 0.06 0.00 -0.04 3.15 3.35 2emcA11 PHE 22 HB3 0.19 -0.09 0.06 -0.04 3.06 3.18 2emcA11 PHE 22 HD2 0.05 0.02 -0.18 -0.04 7.28 7.12 2emcA11 PHE 22 HE2 -0.11 -0.01 -0.15 -0.04 7.38 7.06 2emcA11 PHE 22 HZ -1.21 0.04 -0.06 -0.04 7.32 6.05 2emcA11 SER 23 H 0.19 0.16 0.16 -0.55 8.46 8.42 2emcA11 SER 23 HA -0.31 0.09 0.46 -0.75 4.49 3.98 2emcA11 SER 23 HB2 -0.32 0.05 0.15 -0.04 3.95 3.79 2emcA11 SER 23 HB3 -0.08 -0.08 0.15 -0.04 3.93 3.89 2emcA11 HIS 24 H 0.42 0.03 -0.02 -0.55 8.41 8.29 2emcA11 HIS 24 HA 0.09 0.28 0.86 -0.75 4.63 5.10 2emcA11 HIS 24 HB2 -0.12 0.00 0.06 -0.04 3.26 3.17 2emcA11 HIS 24 HB3 -0.30 -0.12 0.03 -0.04 3.20 2.77 2emcA11 HIS 24 HD2 0.10 0.04 0.06 -0.04 6.97 7.13 2emcA11 HIS 24 HE1 0.03 0.04 -0.01 -0.04 7.75 7.77 2emcA11 SER 25 H -0.60 0.21 0.14 -0.55 8.46 7.67 2emcA11 SER 25 HA -1.21 0.14 0.44 -0.75 4.49 3.11 2emcA11 SER 25 HB2 -0.92 0.12 0.11 -0.04 3.95 3.21 2emcA11 SER 25 HB3 -0.38 -0.03 0.16 -0.04 3.93 3.64 2emcA11 ALA 26 H -0.34 0.14 0.01 -0.55 8.40 7.66 2emcA11 ALA 26 HA -0.20 0.08 0.29 -0.75 4.34 3.77 2emcA11 ALA 26 HB3 -0.30 0.03 0.03 -0.04 1.41 1.14 2emcA11 HIS 27 H -0.40 0.02 -0.76 -0.55 8.41 6.72 2emcA11 HIS 27 HA -0.12 0.09 0.38 -0.75 4.63 4.23 2emcA11 HIS 27 HB2 0.02 0.14 0.04 -0.04 3.26 3.42 2emcA11 HIS 27 HB3 0.11 0.05 -0.00 -0.04 3.20 3.31 2emcA11 HIS 27 HD2 0.04 0.06 -0.04 -0.04 6.97 6.98 2emcA11 HIS 27 HE1 0.16 0.03 0.02 -0.04 7.75 7.92 2emcA11 LEU 28 H -0.31 0.32 -0.03 -0.55 8.37 7.81 2emcA11 LEU 28 HA -1.03 0.03 0.33 -0.75 4.35 2.93 2emcA11 LEU 28 HB2 -0.02 0.01 -0.03 -0.04 1.64 1.56 2emcA11 LEU 28 HB3 -0.19 0.05 0.19 -0.04 1.64 1.65 2emcA11 LEU 28 HG -0.00 0.02 -0.36 -0.04 1.64 1.25 2emcA11 LEU 28 HD13 0.18 -0.01 -0.22 -0.04 0.93 0.84 2emcA11 LEU 28 HD23 0.19 -0.01 -0.14 -0.04 0.89 0.90 2emcA11 SER 29 H -0.18 0.44 -0.08 -0.55 8.46 8.09 2emcA11 SER 29 HA -0.05 0.02 0.31 -0.75 4.49 4.01 2emcA11 SER 29 HB2 -0.06 0.02 0.01 -0.04 3.95 3.88 2emcA11 SER 29 HB3 -0.10 -0.04 -0.01 -0.04 3.93 3.75 2emcA11 LYS 30 H -0.13 0.39 -0.51 -0.55 8.42 7.62 2emcA11 LYS 30 HA -0.05 0.03 0.50 -0.75 4.32 4.05 2emcA11 LYS 30 HB2 -0.06 0.20 0.17 -0.04 1.87 2.14 2emcA11 LYS 30 HB3 -0.03 0.06 0.10 -0.04 1.79 1.88 2emcA11 LYS 30 HG2 -0.01 0.00 -0.01 -0.04 1.46 1.40 2emcA11 LYS 30 HG3 -0.03 -0.03 0.05 -0.04 1.46 1.41 2emcA11 LYS 30 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.59 2emcA11 LYS 30 HD3 0.03 -0.00 -0.03 -0.04 1.68 1.64 2emcA11 LYS 30 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 2emcA11 LYS 30 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.93 2emcA11 HIS 31 H -0.12 0.60 0.01 -0.55 8.41 8.35 2emcA11 HIS 31 HA -0.04 0.06 0.47 -0.75 4.63 4.36 2emcA11 HIS 31 HB2 -0.02 -0.03 0.11 -0.04 3.26 3.28 2emcA11 HIS 31 HB3 -0.55 0.08 0.18 -0.04 3.20 2.87 2emcA11 HIS 31 HD2 0.18 -0.03 -0.19 -0.04 6.97 6.89 2emcA11 HIS 31 HE1 0.13 0.04 0.00 -0.04 7.75 7.88 2emcA11 GLN 32 H -0.05 0.36 -0.59 -0.55 8.47 7.65 2emcA11 GLN 32 HA 0.04 0.03 0.55 -0.75 4.36 4.22 2emcA11 GLN 32 HB2 -0.01 0.24 0.13 -0.04 2.15 2.47 2emcA11 GLN 32 HB3 0.03 -0.05 -0.01 -0.04 2.02 1.95 2emcA11 GLN 32 HG2 0.13 -0.10 -0.04 -0.04 2.40 2.35 2emcA11 GLN 32 HG3 0.05 0.17 -0.25 -0.04 2.39 2.31 2emcA11 GLN 32 HE21 0.10 -0.07 -0.08 -0.04 6.97 6.88 2emcA11 GLN 32 HE22 0.06 0.03 -0.03 -0.04 7.69 7.70 2emcA11 LEU 33 H -0.05 0.38 -0.12 -0.55 8.37 8.02 2emcA11 LEU 33 HA -0.02 -0.04 0.36 -0.75 4.35 3.89 2emcA11 LEU 33 HB2 -0.05 0.17 0.10 -0.04 1.64 1.83 2emcA11 LEU 33 HB3 -0.03 -0.04 0.10 -0.04 1.64 1.62 2emcA11 LEU 33 HG -0.04 0.20 0.21 -0.04 1.64 1.97 2emcA11 LEU 33 HD13 -0.03 -0.01 0.07 -0.04 0.93 0.92 2emcA11 LEU 33 HD23 -0.02 -0.03 0.04 -0.04 0.89 0.84 2emcA11 ILE 34 H -0.16 0.10 -0.85 -0.55 8.25 6.79 2emcA11 ILE 34 HA -0.10 0.18 0.47 -0.75 4.18 3.98 2emcA11 ILE 34 HB -0.17 -0.02 0.09 -0.04 1.89 1.74 2emcA11 ILE 34 HG12 -0.69 0.04 0.07 -0.04 1.49 0.88 2emcA11 ILE 34 HG13 -0.61 -0.00 -0.34 -0.04 1.21 0.22 2emcA11 ILE 34 HG23 -0.14 -0.00 0.03 -0.04 0.93 0.77 2emcA11 ILE 34 HD13 -0.59 -0.04 0.05 -0.04 0.88 0.26 2emcA11 HIS 35 H -0.12 0.30 -0.17 -0.55 8.41 7.86 2emcA11 HIS 35 HA -0.05 0.09 0.51 -0.75 4.63 4.42 2emcA11 HIS 35 HB2 -0.06 0.08 0.17 -0.04 3.26 3.41 2emcA11 HIS 35 HB3 -0.03 -0.05 -0.01 -0.04 3.20 3.07 2emcA11 HIS 35 HD2 -0.17 -0.03 0.07 -0.04 6.97 6.80 2emcA11 HIS 35 HE1 0.04 0.03 -0.12 -0.04 7.75 7.66 2emcA11 ALA 36 H 0.03 0.17 -0.21 -0.55 8.40 7.84 2emcA11 ALA 36 HA 0.03 -0.02 0.25 -0.75 4.34 3.85 2emcA11 ALA 36 HB3 0.00 -0.03 0.07 -0.04 1.41 1.41 2emcA11 GLY 37 H 0.00 0.01 0.09 -0.55 8.43 7.99 2emcA11 GLY 37 HA2 0.00 0.06 0.34 -0.51 4.01 3.91 2emcA11 GLY 37 HA3 0.00 -0.07 0.33 -0.51 4.01 3.76 2emcA11 GLU 38 H -0.01 -0.06 -0.31 -0.55 8.60 7.67 2emcA11 GLU 38 HA -0.01 -0.06 0.34 -0.75 4.29 3.81 2emcA11 GLU 38 HB2 -0.02 0.15 0.12 -0.04 2.09 2.30 2emcA11 GLU 38 HB3 -0.02 -0.03 0.06 -0.04 1.99 1.96 2emcA11 GLU 38 HG2 -0.01 -0.09 0.03 -0.04 2.34 2.23 2emcA11 GLU 38 HG3 -0.01 -0.03 0.02 -0.04 2.34 2.27 2emcA11 ASN 39 H -0.01 0.32 0.55 -0.55 8.53 8.84 2emcA11 ASN 39 HA -0.03 0.06 0.76 -0.75 4.76 4.80 2emcA11 ASN 39 HB2 -0.02 -0.12 0.12 -0.04 2.88 2.83 2emcA11 ASN 39 HB3 -0.01 0.34 -0.28 -0.04 2.79 2.79 2emcA11 ASN 39 HD21 0.01 0.34 -0.15 -0.04 7.03 7.19 2emcA11 ASN 39 HD22 0.01 -0.24 0.01 -0.04 7.74 7.47 2emcA11 PRO 40 HA -0.01 0.01 0.45 -0.51 4.44 4.38 2emcA11 PRO 40 HB2 -0.00 0.11 0.11 -0.04 2.28 2.45 2emcA11 PRO 40 HB3 -0.01 -0.04 0.13 -0.04 2.02 2.07 2emcA11 PRO 40 HG2 -0.01 0.06 -0.01 -0.04 2.03 2.03 2emcA11 PRO 40 HG3 -0.01 -0.02 0.07 -0.04 2.03 2.03 2emcA11 PRO 40 HD2 -0.03 0.19 0.23 -0.04 3.68 4.04 2emcA11 PRO 40 HD3 -0.02 0.09 0.17 -0.04 3.65 3.85 2emcA11 SER 41 H -0.00 0.04 0.19 -0.55 8.46 8.14 2emcA11 SER 41 HA 0.00 0.23 0.79 -0.75 4.49 4.75 2emcA11 SER 41 HB2 0.00 0.01 0.12 -0.04 3.95 4.04 2emcA11 SER 41 HB3 0.00 -0.00 0.09 -0.04 3.93 3.97 2emcA11 GLY 42 H 0.01 0.24 0.16 -0.55 8.43 8.28 2emcA11 GLY 42 HA2 0.01 0.01 0.36 -0.51 4.01 3.87 2emcA11 GLY 42 HA3 0.01 0.11 0.37 -0.51 4.01 3.99 2emcA11 PRO 43 HA 0.01 0.04 0.46 -0.51 4.44 4.44 2emcA11 PRO 43 HB2 0.01 0.01 -0.04 -0.04 2.28 2.22 2emcA11 PRO 43 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 2emcA11 PRO 43 HG2 0.01 0.05 0.08 -0.04 2.03 2.14 2emcA11 PRO 43 HG3 0.01 0.03 0.08 -0.04 2.03 2.10 2emcA11 PRO 43 HD2 0.01 0.15 0.20 -0.04 3.68 4.00 2emcA11 PRO 43 HD3 0.01 0.11 0.18 -0.04 3.65 3.90 2emcA11 SER 44 H 0.01 0.16 0.09 -0.55 8.46 8.17 2emcA11 SER 44 HA 0.01 0.06 0.57 -0.75 4.49 4.37 2emcA11 SER 44 HB2 0.01 0.01 -0.04 -0.04 3.95 3.89 2emcA11 SER 44 HB3 0.01 0.15 -0.28 -0.04 3.93 3.76 2emcA11 SER 45 H 0.01 0.15 0.06 -0.55 8.46 8.13 2emcA11 SER 45 HA 0.00 0.00 0.43 -0.75 4.49 4.18 2emcA11 SER 45 HB2 0.01 0.01 0.19 -0.04 3.95 4.12 2emcA11 SER 45 HB3 0.00 0.01 0.04 -0.04 3.93 3.95 2emcA11 GLY 46 H 0.00 0.22 0.25 -0.55 8.43 8.36 2emcA11 GLY 46 HA2 0.00 0.02 0.17 -0.51 4.01 3.70 2emcA11 GLY 46 HA3 0.00 0.17 0.39 -0.51 4.01 4.06