============================================================================= 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 -9.674 -7.117 4.278 -99.200 -91.000 PHE 13 1.000 -10.096 -0.508 -0.476 -99.200 -91.000 PHE 22 1.000 -4.697 -0.645 5.932 -99.200 -91.000 HIS 24 0.900 -15.381 -0.353 4.334 -99.200 -91.000 HIS 27 0.900 -10.835 0.982 7.745 -99.200 -91.000 HIS 31 0.900 -0.717 1.746 6.939 -99.200 -91.000 HIS 35 0.900 3.897 3.487 4.903 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2emcA15 GLY 1 HA2 -0.00 -0.05 0.14 -0.51 4.01 3.59 2emcA15 GLY 1 HA3 -0.00 -0.14 0.22 -0.51 4.01 3.58 2emcA15 SER 2 H -0.00 0.03 0.06 -0.55 8.46 8.01 2emcA15 SER 2 HA -0.00 -0.02 0.37 -0.75 4.49 4.08 2emcA15 SER 2 HB2 -0.00 0.04 0.03 -0.04 3.95 3.98 2emcA15 SER 2 HB3 -0.00 -0.09 0.02 -0.04 3.93 3.81 2emcA15 SER 3 H -0.00 0.00 0.18 -0.55 8.46 8.10 2emcA15 SER 3 HA -0.00 0.20 0.58 -0.75 4.49 4.51 2emcA15 SER 3 HB2 -0.00 -0.00 0.15 -0.04 3.95 4.06 2emcA15 SER 3 HB3 -0.00 -0.11 0.14 -0.04 3.93 3.91 2emcA15 GLY 4 H -0.00 -0.06 0.03 -0.55 8.43 7.85 2emcA15 GLY 4 HA2 -0.00 -0.04 0.32 -0.51 4.01 3.77 2emcA15 GLY 4 HA3 -0.00 0.16 0.30 -0.51 4.01 3.96 2emcA15 SER 5 H -0.00 0.12 0.06 -0.55 8.46 8.08 2emcA15 SER 5 HA -0.01 0.17 0.70 -0.75 4.49 4.60 2emcA15 SER 5 HB2 -0.01 -0.02 0.06 -0.04 3.95 3.95 2emcA15 SER 5 HB3 -0.01 0.00 0.23 -0.04 3.93 4.11 2emcA15 SER 6 H -0.01 0.41 -0.08 -0.55 8.46 8.24 2emcA15 SER 6 HA -0.01 0.15 0.90 -0.75 4.49 4.77 2emcA15 SER 6 HB2 -0.01 -0.02 -0.15 -0.04 3.95 3.73 2emcA15 SER 6 HB3 -0.01 0.09 0.09 -0.04 3.93 4.06 2emcA15 GLY 7 H -0.01 0.18 0.03 -0.55 8.43 8.07 2emcA15 GLY 7 HA2 -0.01 0.19 0.92 -0.51 4.01 4.60 2emcA15 GLY 7 HA3 -0.01 0.02 0.26 -0.51 4.01 3.77 2emcA15 THR 8 H -0.02 0.17 0.17 -0.55 8.28 8.05 2emcA15 THR 8 HA -0.03 0.20 0.87 -0.75 4.39 4.68 2emcA15 THR 8 HB -0.03 0.07 -0.04 -0.04 4.32 4.28 2emcA15 THR 8 HG23 -0.03 0.01 0.03 -0.04 1.22 1.19 2emcA15 LYS 9 H -0.04 0.19 0.03 -0.55 8.42 8.05 2emcA15 LYS 9 HA -0.05 0.19 0.81 -0.75 4.32 4.52 2emcA15 LYS 9 HB2 -0.05 0.02 0.05 -0.04 1.87 1.86 2emcA15 LYS 9 HB3 -0.03 0.03 -0.04 -0.04 1.79 1.70 2emcA15 LYS 9 HG2 -0.05 0.01 0.13 -0.04 1.46 1.50 2emcA15 LYS 9 HG3 -0.04 0.01 0.06 -0.04 1.46 1.45 2emcA15 LYS 9 HD2 -0.03 0.02 -0.01 -0.04 1.69 1.64 2emcA15 LYS 9 HD3 -0.03 -0.08 0.04 -0.04 1.68 1.57 2emcA15 LYS 9 HE2 -0.03 -0.01 0.04 -0.04 2.99 2.94 2emcA15 LYS 9 HE3 -0.02 -0.00 0.02 -0.04 2.99 2.94 2emcA15 GLU 10 H -0.07 0.24 -0.20 -0.55 8.60 8.03 2emcA15 GLU 10 HA -0.22 0.09 0.46 -0.75 4.29 3.87 2emcA15 GLU 10 HB2 -0.05 -0.01 0.11 -0.04 2.09 2.10 2emcA15 GLU 10 HB3 -0.12 0.01 -0.03 -0.04 1.99 1.81 2emcA15 GLU 10 HG2 -0.08 -0.02 -0.08 -0.04 2.34 2.12 2emcA15 GLU 10 HG3 -0.05 0.02 -0.06 -0.04 2.34 2.21 2emcA15 HIS 11 H -0.01 0.21 0.04 -0.55 8.41 8.10 2emcA15 HIS 11 HA -0.01 0.15 0.40 -0.75 4.63 4.42 2emcA15 HIS 11 HB2 0.04 -0.06 -0.24 -0.04 3.26 2.97 2emcA15 HIS 11 HB3 0.12 0.11 -0.12 -0.04 3.20 3.27 2emcA15 HIS 11 HD2 -0.03 -0.04 -0.34 -0.04 6.97 6.52 2emcA15 HIS 11 HE1 0.04 -0.04 0.07 -0.04 7.75 7.77 2emcA15 PRO 12 HA -0.17 0.09 0.41 -0.51 4.44 4.26 2emcA15 PRO 12 HB2 -0.83 -0.01 0.04 -0.04 2.28 1.44 2emcA15 PRO 12 HB3 -0.26 0.01 0.12 -0.04 2.02 1.85 2emcA15 PRO 12 HG2 -0.52 0.11 0.09 -0.04 2.03 1.68 2emcA15 PRO 12 HG3 -0.17 0.02 0.13 -0.04 2.03 1.97 2emcA15 PRO 12 HD2 0.17 0.16 0.28 -0.04 3.68 4.25 2emcA15 PRO 12 HD3 0.06 0.12 0.16 -0.04 3.65 3.95 2emcA15 PHE 13 H 0.10 0.17 -0.42 -0.55 8.34 7.64 2emcA15 PHE 13 HA 0.09 0.17 0.92 -0.75 4.62 5.04 2emcA15 PHE 13 HB2 0.18 0.21 0.07 -0.04 3.15 3.57 2emcA15 PHE 13 HB3 0.13 -0.09 -0.06 -0.04 3.06 2.99 2emcA15 PHE 13 HD2 0.03 0.20 -0.25 -0.04 7.28 7.22 2emcA15 PHE 13 HE2 -0.05 0.10 0.06 -0.04 7.38 7.45 2emcA15 PHE 13 HZ -0.02 0.00 0.03 -0.04 7.32 7.29 2emcA15 LYS 14 H 0.20 0.24 0.04 -0.55 8.42 8.34 2emcA15 LYS 14 HA 0.20 0.19 0.98 -0.75 4.32 4.93 2emcA15 LYS 14 HB2 0.08 0.01 -0.10 -0.04 1.87 1.83 2emcA15 LYS 14 HB3 0.08 -0.05 0.03 -0.04 1.79 1.82 2emcA15 LYS 14 HG2 0.08 0.29 -0.09 -0.04 1.46 1.70 2emcA15 LYS 14 HG3 0.04 -0.05 -0.06 -0.04 1.46 1.35 2emcA15 LYS 14 HD2 0.05 -0.09 -0.11 -0.04 1.69 1.50 2emcA15 LYS 14 HD3 0.08 -0.02 -0.78 -0.04 1.68 0.92 2emcA15 LYS 14 HE2 0.04 0.05 -0.03 -0.04 2.99 3.01 2emcA15 LYS 14 HE3 0.03 -0.04 -0.05 -0.04 2.99 2.89 2emcA15 CYS 15 H 0.27 0.26 -0.08 -0.55 8.50 8.40 2emcA15 CYS 15 HA 0.20 0.05 0.42 -0.75 4.58 4.49 2emcA15 CYS 15 HB2 0.48 0.10 0.03 -0.04 2.97 3.54 2emcA15 CYS 15 HB3 0.29 -0.31 0.16 -0.04 2.97 3.07 2emcA15 ASN 16 H 0.08 0.10 0.21 -0.55 8.53 8.39 2emcA15 ASN 16 HA 0.04 0.28 0.74 -0.75 4.76 5.07 2emcA15 ASN 16 HB2 0.04 0.06 0.05 -0.04 2.88 2.99 2emcA15 ASN 16 HB3 0.02 -0.02 0.03 -0.04 2.79 2.78 2emcA15 ASN 16 HD21 0.00 0.01 0.02 -0.04 7.03 7.02 2emcA15 ASN 16 HD22 -0.01 0.02 0.04 -0.04 7.74 7.75 2emcA15 GLU 17 H -0.01 -0.09 0.05 -0.55 8.60 8.00 2emcA15 GLU 17 HA -0.16 0.17 0.48 -0.75 4.29 4.03 2emcA15 GLU 17 HB2 -0.90 -0.08 0.07 -0.04 2.09 1.15 2emcA15 GLU 17 HB3 -0.92 0.11 0.05 -0.04 1.99 1.18 2emcA15 GLU 17 HG2 -0.13 0.03 0.01 -0.04 2.34 2.21 2emcA15 GLU 17 HG3 -0.09 -0.11 0.09 -0.04 2.34 2.20 2emcA15 CYS 18 H 0.07 -0.22 -0.21 -0.55 8.50 7.59 2emcA15 CYS 18 HA 0.07 0.30 0.88 -0.75 4.58 5.07 2emcA15 CYS 18 HB2 0.19 0.07 -0.04 -0.04 2.97 3.16 2emcA15 CYS 18 HB3 0.41 0.05 -0.10 -0.04 2.97 3.30 2emcA15 GLY 19 H 0.14 -0.28 -0.03 -0.55 8.43 7.72 2emcA15 GLY 19 HA2 0.06 0.30 0.31 -0.51 4.01 4.17 2emcA15 GLY 19 HA3 0.04 0.23 0.92 -0.51 4.01 4.69 2emcA15 LYS 20 H 0.13 -0.25 0.13 -0.55 8.42 7.88 2emcA15 LYS 20 HA -0.10 0.23 0.58 -0.75 4.32 4.27 2emcA15 LYS 20 HB2 -0.03 -0.11 0.10 -0.04 1.87 1.79 2emcA15 LYS 20 HB3 -0.62 0.00 0.13 -0.04 1.79 1.26 2emcA15 LYS 20 HG2 -0.11 0.09 0.00 -0.04 1.46 1.40 2emcA15 LYS 20 HG3 0.03 -0.01 -0.04 -0.04 1.46 1.40 2emcA15 LYS 20 HD2 -0.03 0.04 -0.00 -0.04 1.69 1.65 2emcA15 LYS 20 HD3 -0.40 -0.02 0.01 -0.04 1.68 1.23 2emcA15 LYS 20 HE2 -0.51 0.03 0.07 -0.04 2.99 2.54 2emcA15 LYS 20 HE3 -0.18 0.03 0.04 -0.04 2.99 2.83 2emcA15 THR 21 H -0.58 0.24 0.19 -0.55 8.28 7.59 2emcA15 THR 21 HA 0.05 0.22 0.86 -0.75 4.39 4.77 2emcA15 THR 21 HB 0.13 0.02 -0.03 -0.04 4.32 4.40 2emcA15 THR 21 HG23 0.01 0.01 -0.31 -0.04 1.22 0.89 2emcA15 PHE 22 H 0.32 0.73 0.22 -0.55 8.34 9.06 2emcA15 PHE 22 HA -0.08 0.13 0.81 -0.75 4.62 4.73 2emcA15 PHE 22 HB2 0.07 0.05 -0.00 -0.04 3.15 3.22 2emcA15 PHE 22 HB3 0.06 -0.07 0.07 -0.04 3.06 3.08 2emcA15 PHE 22 HD2 0.00 0.02 -0.19 -0.04 7.28 7.07 2emcA15 PHE 22 HE2 -0.13 -0.03 -0.15 -0.04 7.38 7.04 2emcA15 PHE 22 HZ -1.39 0.03 -0.07 -0.04 7.32 5.85 2emcA15 SER 23 H -0.24 0.16 0.16 -0.55 8.46 7.99 2emcA15 SER 23 HA -0.51 0.11 0.48 -0.75 4.49 3.81 2emcA15 SER 23 HB2 -0.32 0.09 0.16 -0.04 3.95 3.83 2emcA15 SER 23 HB3 0.05 -0.07 0.18 -0.04 3.93 4.04 2emcA15 HIS 24 H 0.43 0.03 -0.04 -0.55 8.41 8.29 2emcA15 HIS 24 HA 0.13 0.27 0.88 -0.75 4.63 5.16 2emcA15 HIS 24 HB2 -0.15 0.01 0.06 -0.04 3.26 3.14 2emcA15 HIS 24 HB3 -0.33 -0.13 0.00 -0.04 3.20 2.71 2emcA15 HIS 24 HD2 -0.03 -0.04 0.06 -0.04 6.97 6.91 2emcA15 HIS 24 HE1 0.06 0.04 -0.02 -0.04 7.75 7.79 2emcA15 SER 25 H -0.58 0.23 0.14 -0.55 8.46 7.70 2emcA15 SER 25 HA -1.39 0.13 0.44 -0.75 4.49 2.91 2emcA15 SER 25 HB2 -0.39 0.03 0.02 -0.04 3.95 3.57 2emcA15 SER 25 HB3 -0.92 0.12 0.11 -0.04 3.93 3.20 2emcA15 ALA 26 H -0.30 0.15 0.00 -0.55 8.40 7.71 2emcA15 ALA 26 HA -0.20 0.08 0.29 -0.75 4.34 3.75 2emcA15 ALA 26 HB3 -0.29 0.03 0.03 -0.04 1.41 1.14 2emcA15 HIS 27 H -0.43 0.02 -0.92 -0.55 8.41 6.53 2emcA15 HIS 27 HA -0.15 0.10 0.42 -0.75 4.63 4.25 2emcA15 HIS 27 HB2 -0.06 0.16 0.07 -0.04 3.26 3.39 2emcA15 HIS 27 HB3 0.07 0.04 -0.00 -0.04 3.20 3.26 2emcA15 HIS 27 HD2 -0.02 0.06 -0.06 -0.04 6.97 6.91 2emcA15 HIS 27 HE1 0.05 0.03 0.02 -0.04 7.75 7.80 2emcA15 LEU 28 H -0.40 0.32 0.05 -0.55 8.37 7.79 2emcA15 LEU 28 HA -1.23 0.03 0.34 -0.75 4.35 2.73 2emcA15 LEU 28 HB2 -0.11 0.01 -0.02 -0.04 1.64 1.48 2emcA15 LEU 28 HB3 -0.27 0.03 0.19 -0.04 1.64 1.55 2emcA15 LEU 28 HG -0.03 0.03 -0.35 -0.04 1.64 1.25 2emcA15 LEU 28 HD13 0.17 -0.02 -0.17 -0.04 0.93 0.86 2emcA15 LEU 28 HD23 0.19 -0.00 -0.15 -0.04 0.89 0.88 2emcA15 SER 29 H -0.23 0.40 -0.08 -0.55 8.46 8.01 2emcA15 SER 29 HA -0.07 0.03 0.30 -0.75 4.49 3.99 2emcA15 SER 29 HB2 -0.10 -0.03 -0.01 -0.04 3.95 3.77 2emcA15 SER 29 HB3 -0.13 0.03 -0.05 -0.04 3.93 3.75 2emcA15 LYS 30 H -0.14 0.36 -0.49 -0.55 8.42 7.59 2emcA15 LYS 30 HA -0.06 0.03 0.47 -0.75 4.32 4.01 2emcA15 LYS 30 HB2 -0.08 0.25 0.20 -0.04 1.87 2.20 2emcA15 LYS 30 HB3 -0.04 0.06 0.09 -0.04 1.79 1.85 2emcA15 LYS 30 HG2 -0.03 -0.01 0.01 -0.04 1.46 1.39 2emcA15 LYS 30 HG3 -0.04 -0.03 0.06 -0.04 1.46 1.41 2emcA15 LYS 30 HD2 -0.02 -0.02 -0.00 -0.04 1.69 1.61 2emcA15 LYS 30 HD3 -0.02 0.00 -0.00 -0.04 1.68 1.62 2emcA15 LYS 30 HE2 0.02 0.03 -0.04 -0.04 2.99 2.96 2emcA15 LYS 30 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 2emcA15 HIS 31 H -0.13 0.57 -0.07 -0.55 8.41 8.24 2emcA15 HIS 31 HA -0.06 0.04 0.47 -0.75 4.63 4.33 2emcA15 HIS 31 HB2 -0.06 -0.02 0.11 -0.04 3.26 3.25 2emcA15 HIS 31 HB3 -0.55 0.08 0.20 -0.04 3.20 2.88 2emcA15 HIS 31 HD2 0.18 -0.03 -0.19 -0.04 6.97 6.89 2emcA15 HIS 31 HE1 0.10 0.04 -0.01 -0.04 7.75 7.85 2emcA15 GLN 32 H -0.06 0.38 -0.64 -0.55 8.47 7.60 2emcA15 GLN 32 HA 0.04 -0.00 0.57 -0.75 4.36 4.22 2emcA15 GLN 32 HB2 -0.02 0.32 0.15 -0.04 2.15 2.56 2emcA15 GLN 32 HB3 0.03 -0.05 0.02 -0.04 2.02 1.98 2emcA15 GLN 32 HG2 0.13 -0.12 -0.06 -0.04 2.40 2.32 2emcA15 GLN 32 HG3 0.01 0.13 -0.30 -0.04 2.39 2.19 2emcA15 GLN 32 HE21 0.10 -0.08 -0.09 -0.04 6.97 6.86 2emcA15 GLN 32 HE22 0.06 0.04 -0.04 -0.04 7.69 7.71 2emcA15 LEU 33 H -0.06 0.39 -0.12 -0.55 8.37 8.02 2emcA15 LEU 33 HA -0.03 0.02 0.43 -0.75 4.35 4.02 2emcA15 LEU 33 HB2 -0.05 0.15 0.12 -0.04 1.64 1.83 2emcA15 LEU 33 HB3 -0.03 -0.00 0.12 -0.04 1.64 1.68 2emcA15 LEU 33 HG -0.04 0.12 0.17 -0.04 1.64 1.85 2emcA15 LEU 33 HD13 -0.04 -0.02 0.07 -0.04 0.93 0.90 2emcA15 LEU 33 HD23 -0.02 -0.01 0.04 -0.04 0.89 0.85 2emcA15 ILE 34 H -0.17 0.15 -0.68 -0.55 8.25 7.00 2emcA15 ILE 34 HA -0.11 0.10 0.40 -0.75 4.18 3.82 2emcA15 ILE 34 HB -0.17 -0.03 0.05 -0.04 1.89 1.69 2emcA15 ILE 34 HG12 -0.72 0.08 0.04 -0.04 1.49 0.84 2emcA15 ILE 34 HG13 -0.61 -0.03 -0.37 -0.04 1.21 0.16 2emcA15 ILE 34 HG23 -0.15 0.00 0.03 -0.04 0.93 0.77 2emcA15 ILE 34 HD13 -0.54 -0.06 0.04 -0.04 0.88 0.27 2emcA15 HIS 35 H -0.14 0.26 -0.30 -0.55 8.41 7.68 2emcA15 HIS 35 HA -0.05 0.08 0.47 -0.75 4.63 4.38 2emcA15 HIS 35 HB2 -0.06 0.15 0.16 -0.04 3.26 3.48 2emcA15 HIS 35 HB3 -0.03 -0.04 0.01 -0.04 3.20 3.10 2emcA15 HIS 35 HD2 -0.01 0.06 -0.01 -0.04 6.97 6.96 2emcA15 HIS 35 HE1 0.20 -0.16 -0.05 -0.04 7.75 7.71 2emcA15 ALA 36 H 0.02 0.20 -0.26 -0.55 8.40 7.82 2emcA15 ALA 36 HA 0.03 -0.03 0.48 -0.75 4.34 4.07 2emcA15 ALA 36 HB3 0.00 -0.01 0.11 -0.04 1.41 1.48 2emcA15 GLY 37 H 0.01 0.17 0.12 -0.55 8.43 8.18 2emcA15 GLY 37 HA2 -0.00 0.22 0.85 -0.51 4.01 4.56 2emcA15 GLY 37 HA3 0.00 0.04 0.30 -0.51 4.01 3.84 2emcA15 GLU 38 H -0.00 0.16 -0.08 -0.55 8.60 8.13 2emcA15 GLU 38 HA 0.00 0.09 0.65 -0.75 4.29 4.28 2emcA15 GLU 38 HB2 -0.00 -0.00 0.06 -0.04 2.09 2.11 2emcA15 GLU 38 HB3 0.00 0.06 -0.06 -0.04 1.99 1.95 2emcA15 GLU 38 HG2 0.00 0.03 -0.03 -0.04 2.34 2.30 2emcA15 GLU 38 HG3 0.00 -0.08 -0.07 -0.04 2.34 2.15 2emcA15 ASN 39 H 0.00 0.22 0.16 -0.55 8.53 8.37 2emcA15 ASN 39 HA -0.00 0.19 0.65 -0.75 4.76 4.84 2emcA15 ASN 39 HB2 0.00 -0.02 -0.09 -0.04 2.88 2.73 2emcA15 ASN 39 HB3 -0.00 -0.01 0.04 -0.04 2.79 2.77 2emcA15 ASN 39 HD21 0.00 -0.04 -0.15 -0.04 7.03 6.80 2emcA15 ASN 39 HD22 -0.00 0.02 -0.25 -0.04 7.74 7.47 2emcA15 PRO 40 HA 0.00 0.02 0.43 -0.51 4.44 4.39 2emcA15 PRO 40 HB2 -0.00 0.04 0.10 -0.04 2.28 2.37 2emcA15 PRO 40 HB3 -0.00 0.04 0.12 -0.04 2.02 2.14 2emcA15 PRO 40 HG2 -0.00 0.04 -0.00 -0.04 2.03 2.03 2emcA15 PRO 40 HG3 -0.00 0.05 0.06 -0.04 2.03 2.10 2emcA15 PRO 40 HD2 -0.00 0.12 0.20 -0.04 3.68 3.96 2emcA15 PRO 40 HD3 -0.00 0.17 0.13 -0.04 3.65 3.91 2emcA15 SER 41 H 0.00 0.02 -0.83 -0.55 8.46 7.10 2emcA15 SER 41 HA 0.00 0.23 0.85 -0.75 4.49 4.82 2emcA15 SER 41 HB2 0.00 -0.03 -0.03 -0.04 3.95 3.84 2emcA15 SER 41 HB3 0.00 0.00 0.09 -0.04 3.93 3.99 2emcA15 GLY 42 H 0.00 0.20 -0.32 -0.55 8.43 7.77 2emcA15 GLY 42 HA2 0.00 0.21 0.90 -0.51 4.01 4.61 2emcA15 GLY 42 HA3 0.00 -0.01 0.32 -0.51 4.01 3.81 2emcA15 PRO 43 HA 0.00 0.10 0.44 -0.51 4.44 4.47 2emcA15 PRO 43 HB2 0.00 0.01 -0.02 -0.04 2.28 2.24 2emcA15 PRO 43 HB3 0.00 0.03 0.11 -0.04 2.02 2.12 2emcA15 PRO 43 HG2 0.00 -0.02 0.11 -0.04 2.03 2.09 2emcA15 PRO 43 HG3 0.00 0.06 0.10 -0.04 2.03 2.15 2emcA15 PRO 43 HD2 0.00 0.10 0.25 -0.04 3.68 3.99 2emcA15 PRO 43 HD3 0.00 0.17 0.21 -0.04 3.65 3.99 2emcA15 SER 44 H 0.00 0.05 -0.10 -0.55 8.46 7.86 2emcA15 SER 44 HA 0.00 0.03 0.33 -0.75 4.49 4.10 2emcA15 SER 44 HB2 0.00 0.01 0.00 -0.04 3.95 3.92 2emcA15 SER 44 HB3 0.00 -0.00 0.07 -0.04 3.93 3.96 2emcA15 SER 45 H 0.00 0.09 0.10 -0.55 8.46 8.10 2emcA15 SER 45 HA 0.00 0.13 0.51 -0.75 4.49 4.38 2emcA15 SER 45 HB2 0.00 -0.04 0.21 -0.04 3.95 4.08 2emcA15 SER 45 HB3 0.00 0.01 0.14 -0.04 3.93 4.03 2emcA15 GLY 46 H 0.00 0.45 0.12 -0.55 8.43 8.46 2emcA15 GLY 46 HA2 0.00 0.03 0.14 -0.51 4.01 3.67 2emcA15 GLY 46 HA3 0.00 0.19 0.63 -0.51 4.01 4.31