============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 13 0.900 -10.577 2.746 -1.123 -99.200 -91.000 HIS 16 0.900 -0.506 1.607 -6.703 -99.200 -91.000 PHE 22 1.000 -3.981 1.316 4.607 -99.200 -91.000 HIS 27 0.900 -9.509 3.009 7.771 -99.200 -91.000 HIS 31 0.900 -0.163 3.404 4.335 -99.200 -91.000 HIS 35 0.900 4.530 4.829 1.889 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2em5A12 GLY 1 HA2 -0.00 -0.09 0.23 -0.51 4.01 3.65 2em5A12 GLY 1 HA3 -0.00 -0.04 0.16 -0.51 4.01 3.62 2em5A12 SER 2 H -0.00 0.20 0.14 -0.55 8.46 8.25 2em5A12 SER 2 HA -0.00 0.10 0.69 -0.75 4.49 4.53 2em5A12 SER 2 HB2 -0.00 0.02 0.10 -0.04 3.95 4.02 2em5A12 SER 2 HB3 -0.00 0.10 -0.18 -0.04 3.93 3.80 2em5A12 SER 3 H -0.00 0.15 0.16 -0.55 8.46 8.22 2em5A12 SER 3 HA -0.00 0.21 0.92 -0.75 4.49 4.86 2em5A12 SER 3 HB2 -0.00 0.02 -0.03 -0.04 3.95 3.90 2em5A12 SER 3 HB3 -0.01 0.01 0.01 -0.04 3.93 3.90 2em5A12 GLY 4 H -0.01 0.20 0.11 -0.55 8.43 8.20 2em5A12 GLY 4 HA2 -0.01 0.11 0.70 -0.51 4.01 4.31 2em5A12 GLY 4 HA3 -0.01 0.04 0.28 -0.51 4.01 3.82 2em5A12 SER 5 H -0.01 0.27 0.11 -0.55 8.46 8.28 2em5A12 SER 5 HA -0.01 0.09 0.66 -0.75 4.49 4.47 2em5A12 SER 5 HB2 -0.01 0.07 -0.17 -0.04 3.95 3.80 2em5A12 SER 5 HB3 -0.01 -0.01 -0.02 -0.04 3.93 3.84 2em5A12 SER 6 H -0.01 0.19 0.17 -0.55 8.46 8.26 2em5A12 SER 6 HA -0.01 0.22 0.98 -0.75 4.49 4.92 2em5A12 SER 6 HB2 -0.01 0.00 0.04 -0.04 3.95 3.94 2em5A12 SER 6 HB3 -0.01 0.02 -0.05 -0.04 3.93 3.85 2em5A12 GLY 7 H -0.02 0.24 0.10 -0.55 8.43 8.21 2em5A12 GLY 7 HA2 -0.01 0.03 0.50 -0.51 4.01 4.02 2em5A12 GLY 7 HA3 -0.02 0.08 0.33 -0.51 4.01 3.89 2em5A12 SER 8 H -0.01 0.17 0.05 -0.55 8.46 8.12 2em5A12 SER 8 HA -0.02 0.27 0.85 -0.75 4.49 4.84 2em5A12 SER 8 HB2 -0.01 -0.00 0.01 -0.04 3.95 3.91 2em5A12 SER 8 HB3 -0.01 -0.01 0.13 -0.04 3.93 4.00 2em5A12 SER 9 H -0.02 0.12 -0.40 -0.55 8.46 7.61 2em5A12 SER 9 HA -0.01 0.05 0.55 -0.75 4.49 4.32 2em5A12 SER 9 HB2 -0.01 -0.03 0.04 -0.04 3.95 3.90 2em5A12 SER 9 HB3 -0.02 0.01 0.03 -0.04 3.93 3.91 2em5A12 THR 10 H -0.01 0.11 0.20 -0.55 8.28 8.02 2em5A12 THR 10 HA -0.02 0.12 0.63 -0.75 4.39 4.37 2em5A12 THR 10 HB -0.01 -0.04 0.09 -0.04 4.32 4.32 2em5A12 THR 10 HG23 -0.02 -0.03 0.03 -0.04 1.22 1.15 2em5A12 LYS 11 H -0.03 0.16 0.12 -0.55 8.42 8.12 2em5A12 LYS 11 HA -0.00 0.19 0.78 -0.75 4.32 4.53 2em5A12 LYS 11 HB2 0.00 -0.13 -0.15 -0.04 1.87 1.55 2em5A12 LYS 11 HB3 -0.04 0.07 -0.22 -0.04 1.79 1.56 2em5A12 LYS 11 HG2 -0.03 0.06 -0.47 -0.04 1.46 0.98 2em5A12 LYS 11 HG3 -0.03 -0.01 -0.19 -0.04 1.46 1.18 2em5A12 LYS 11 HD2 -0.04 -0.04 0.02 -0.04 1.69 1.58 2em5A12 LYS 11 HD3 -0.04 0.04 -0.09 -0.04 1.68 1.55 2em5A12 LYS 11 HE2 -0.07 0.07 -0.10 -0.04 2.99 2.85 2em5A12 LYS 11 HE3 -0.09 -0.04 -0.16 -0.04 2.99 2.66 2em5A12 SER 12 H -0.02 0.07 0.05 -0.55 8.46 8.02 2em5A12 SER 12 HA -0.10 0.22 0.88 -0.75 4.49 4.74 2em5A12 SER 12 HB2 -0.27 0.01 0.05 -0.04 3.95 3.69 2em5A12 SER 12 HB3 -0.13 0.03 -0.13 -0.04 3.93 3.65 2em5A12 HIS 13 H -0.01 0.18 0.12 -0.55 8.41 8.15 2em5A12 HIS 13 HA 0.08 0.22 0.83 -0.75 4.63 5.01 2em5A12 HIS 13 HB2 0.15 0.10 0.20 -0.04 3.26 3.67 2em5A12 HIS 13 HB3 0.11 -0.01 0.09 -0.04 3.20 3.35 2em5A12 HIS 13 HD2 0.05 0.07 -0.02 -0.04 6.97 7.02 2em5A12 HIS 13 HE1 0.02 -0.00 0.05 -0.04 7.75 7.77 2em5A12 GLN 14 H 0.08 0.33 -0.03 -0.55 8.47 8.29 2em5A12 GLN 14 HA 0.08 0.18 0.79 -0.75 4.36 4.66 2em5A12 GLN 14 HB2 -0.02 -0.08 -0.06 -0.04 2.15 1.95 2em5A12 GLN 14 HB3 -0.07 0.02 -0.02 -0.04 2.02 1.90 2em5A12 GLN 14 HG2 -0.06 -0.08 0.06 -0.04 2.40 2.28 2em5A12 GLN 14 HG3 -0.06 -0.02 -0.06 -0.04 2.39 2.21 2em5A12 GLN 14 HE21 -0.07 -0.00 -0.05 -0.04 6.97 6.81 2em5A12 GLN 14 HE22 -0.06 -0.06 -0.08 -0.04 7.69 7.45 2em5A12 CYS 15 H 0.09 0.28 0.23 -0.55 8.50 8.55 2em5A12 CYS 15 HA 0.23 0.19 0.64 -0.75 4.58 4.88 2em5A12 CYS 15 HB2 0.41 0.13 0.12 -0.04 2.97 3.59 2em5A12 CYS 15 HB3 0.23 -0.40 0.19 -0.04 2.97 2.95 2em5A12 HIS 16 H 0.21 0.10 0.22 -0.55 8.41 8.39 2em5A12 HIS 16 HA 0.02 0.28 0.83 -0.75 4.63 5.01 2em5A12 HIS 16 HB2 0.01 -0.03 0.08 -0.04 3.26 3.29 2em5A12 HIS 16 HB3 -0.00 0.07 0.02 -0.04 3.20 3.24 2em5A12 HIS 16 HD2 0.01 0.01 -0.01 -0.04 6.97 6.94 2em5A12 HIS 16 HE1 0.04 0.01 -0.04 -0.04 7.75 7.71 2em5A12 GLU 17 H 0.01 -0.12 0.13 -0.55 8.60 8.07 2em5A12 GLU 17 HA -0.14 0.20 0.50 -0.75 4.29 4.10 2em5A12 GLU 17 HB2 -1.52 -0.09 0.07 -0.04 2.09 0.52 2em5A12 GLU 17 HB3 -0.83 0.13 0.07 -0.04 1.99 1.32 2em5A12 GLU 17 HG2 -0.08 -0.21 0.14 -0.04 2.34 2.15 2em5A12 GLU 17 HG3 -0.19 0.10 0.08 -0.04 2.34 2.29 2em5A12 CYS 18 H -0.00 -0.27 -0.15 -0.55 8.50 7.53 2em5A12 CYS 18 HA 0.02 0.32 0.83 -0.75 4.58 4.99 2em5A12 CYS 18 HB2 0.14 0.07 -0.10 -0.04 2.97 3.04 2em5A12 CYS 18 HB3 0.25 0.08 -0.14 -0.04 2.97 3.12 2em5A12 GLY 19 H 0.08 -0.30 -0.12 -0.55 8.43 7.54 2em5A12 GLY 19 HA2 -0.04 0.36 0.30 -0.51 4.01 4.12 2em5A12 GLY 19 HA3 -0.03 0.23 0.75 -0.51 4.01 4.45 2em5A12 ARG 20 H 0.04 -0.16 0.15 -0.55 8.46 7.93 2em5A12 ARG 20 HA -0.18 0.29 0.70 -0.75 4.34 4.39 2em5A12 ARG 20 HB2 -0.16 -0.10 0.06 -0.04 1.90 1.65 2em5A12 ARG 20 HB3 -0.91 0.01 0.02 -0.04 1.80 0.87 2em5A12 ARG 20 HG2 -0.14 0.11 -0.06 -0.04 1.67 1.54 2em5A12 ARG 20 HG3 0.04 -0.03 -0.14 -0.04 1.67 1.50 2em5A12 ARG 20 HD2 -0.01 -0.01 -0.06 -0.04 3.22 3.10 2em5A12 ARG 20 HD3 -0.36 -0.00 -0.04 -0.04 3.22 2.78 2em5A12 GLY 21 H -0.54 0.22 0.08 -0.55 8.43 7.64 2em5A12 GLY 21 HA2 -0.16 0.15 0.86 -0.51 4.01 4.35 2em5A12 GLY 21 HA3 -0.20 0.08 0.23 -0.51 4.01 3.60 2em5A12 PHE 22 H 0.08 0.40 0.02 -0.55 8.34 8.28 2em5A12 PHE 22 HA 0.04 0.16 0.97 -0.75 4.62 5.03 2em5A12 PHE 22 HB2 0.11 0.11 0.16 -0.04 3.15 3.48 2em5A12 PHE 22 HB3 0.17 -0.07 0.02 -0.04 3.06 3.14 2em5A12 PHE 22 HD2 -0.05 0.09 -0.07 -0.04 7.28 7.22 2em5A12 PHE 22 HE2 -0.38 -0.02 -0.08 -0.04 7.38 6.86 2em5A12 PHE 22 HZ -1.08 0.04 -0.08 -0.04 7.32 6.16 2em5A12 THR 23 H 0.19 0.21 0.11 -0.55 8.28 8.24 2em5A12 THR 23 HA 0.12 0.05 0.40 -0.75 4.39 4.20 2em5A12 THR 23 HB 0.18 -0.08 0.14 -0.04 4.32 4.53 2em5A12 THR 23 HG23 0.08 0.02 -0.06 -0.04 1.22 1.22 2em5A12 LEU 24 H 0.33 0.04 -0.05 -0.55 8.37 8.14 2em5A12 LEU 24 HA 0.07 0.20 0.72 -0.75 4.35 4.58 2em5A12 LEU 24 HB2 -0.63 -0.01 0.08 -0.04 1.64 1.04 2em5A12 LEU 24 HB3 -0.29 -0.10 0.03 -0.04 1.64 1.24 2em5A12 LEU 24 HG 0.00 0.01 -0.05 -0.04 1.64 1.56 2em5A12 LEU 24 HD13 -0.23 0.02 0.01 -0.04 0.93 0.69 2em5A12 LEU 24 HD23 -0.05 0.02 0.03 -0.04 0.89 0.85 2em5A12 LYS 25 H -0.19 0.20 0.17 -0.55 8.42 8.05 2em5A12 LYS 25 HA -0.91 0.15 0.44 -0.75 4.32 3.25 2em5A12 LYS 25 HB2 -0.50 0.07 0.18 -0.04 1.87 1.57 2em5A12 LYS 25 HB3 -0.26 -0.03 0.12 -0.04 1.79 1.58 2em5A12 LYS 25 HG2 -0.86 0.03 0.05 -0.04 1.46 0.65 2em5A12 LYS 25 HG3 -0.20 0.06 0.02 -0.04 1.46 1.30 2em5A12 LYS 25 HD2 -0.12 0.04 -0.09 -0.04 1.69 1.48 2em5A12 LYS 25 HD3 -0.20 -0.12 -0.30 -0.04 1.68 1.01 2em5A12 LYS 25 HE2 -0.04 -0.02 -0.05 -0.04 2.99 2.84 2em5A12 LYS 25 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.93 2em5A12 SER 26 H -0.20 0.13 0.00 -0.55 8.46 7.85 2em5A12 SER 26 HA -0.11 0.08 0.33 -0.75 4.49 4.03 2em5A12 SER 26 HB2 -0.09 0.08 0.01 -0.04 3.95 3.91 2em5A12 SER 26 HB3 -0.12 0.05 0.10 -0.04 3.93 3.92 2em5A12 HIS 27 H -0.20 0.01 -0.64 -0.55 8.41 7.03 2em5A12 HIS 27 HA -0.13 0.07 0.29 -0.75 4.63 4.10 2em5A12 HIS 27 HB2 0.05 0.27 0.06 -0.04 3.26 3.61 2em5A12 HIS 27 HB3 0.03 0.03 -0.04 -0.04 3.20 3.17 2em5A12 HIS 27 HD2 -0.01 0.04 -0.06 -0.04 6.97 6.90 2em5A12 HIS 27 HE1 0.05 0.04 0.02 -0.04 7.75 7.82 2em5A12 LEU 28 H -0.10 0.37 -0.07 -0.55 8.37 8.02 2em5A12 LEU 28 HA -1.08 -0.00 0.39 -0.75 4.35 2.90 2em5A12 LEU 28 HB2 0.27 0.14 0.13 -0.04 1.64 2.13 2em5A12 LEU 28 HB3 0.00 0.08 0.19 -0.04 1.64 1.87 2em5A12 LEU 28 HG 0.10 -0.03 -0.35 -0.04 1.64 1.32 2em5A12 LEU 28 HD13 0.35 -0.02 -0.15 -0.04 0.93 1.08 2em5A12 LEU 28 HD23 0.21 -0.00 -0.25 -0.04 0.89 0.80 2em5A12 ASN 29 H -0.11 0.55 -0.12 -0.55 8.53 8.31 2em5A12 ASN 29 HA -0.02 0.02 0.37 -0.75 4.76 4.38 2em5A12 ASN 29 HB2 -0.06 -0.02 0.02 -0.04 2.88 2.78 2em5A12 ASN 29 HB3 -0.07 0.03 0.15 -0.04 2.79 2.86 2em5A12 ASN 29 HD21 -0.05 -0.02 -0.04 -0.04 7.03 6.88 2em5A12 ASN 29 HD22 -0.03 0.01 -0.08 -0.04 7.74 7.60 2em5A12 GLN 30 H -0.08 0.75 0.02 -0.55 8.47 8.62 2em5A12 GLN 30 HA -0.05 0.01 0.36 -0.75 4.36 3.94 2em5A12 GLN 30 HB2 -0.03 -0.07 0.09 -0.04 2.15 2.10 2em5A12 GLN 30 HB3 -0.04 0.11 0.07 -0.04 2.02 2.13 2em5A12 GLN 30 HG2 -0.01 -0.04 -0.02 -0.04 2.40 2.29 2em5A12 GLN 30 HG3 -0.03 0.04 -0.14 -0.04 2.39 2.21 2em5A12 GLN 30 HE21 -0.04 0.02 0.14 -0.04 6.97 7.05 2em5A12 GLN 30 HE22 -0.03 0.00 0.05 -0.04 7.69 7.67 2em5A12 HIS 31 H -0.11 0.19 -0.97 -0.55 8.41 6.97 2em5A12 HIS 31 HA -0.13 0.09 0.64 -0.75 4.63 4.48 2em5A12 HIS 31 HB2 -0.48 -0.03 0.05 -0.04 3.26 2.76 2em5A12 HIS 31 HB3 -0.67 0.12 0.29 -0.04 3.20 2.89 2em5A12 HIS 31 HD2 0.15 0.02 -0.02 -0.04 6.97 7.08 2em5A12 HIS 31 HE1 0.22 0.04 -0.07 -0.04 7.75 7.90 2em5A12 GLN 32 H -0.02 0.76 0.20 -0.55 8.47 8.87 2em5A12 GLN 32 HA -0.05 -0.07 0.40 -0.75 4.36 3.89 2em5A12 GLN 32 HB2 0.02 0.18 0.19 -0.04 2.15 2.50 2em5A12 GLN 32 HB3 0.05 0.01 0.00 -0.04 2.02 2.04 2em5A12 GLN 32 HG2 0.18 -0.08 0.09 -0.04 2.40 2.54 2em5A12 GLN 32 HG3 0.26 -0.03 0.09 -0.04 2.39 2.67 2em5A12 GLN 32 HE21 0.20 -0.18 0.03 -0.04 6.97 6.98 2em5A12 GLN 32 HE22 0.13 0.04 -0.04 -0.04 7.69 7.79 2em5A12 ARG 33 H -0.11 0.26 -0.78 -0.55 8.46 7.28 2em5A12 ARG 33 HA -0.05 0.02 0.26 -0.75 4.34 3.81 2em5A12 ARG 33 HB2 -0.08 0.13 -0.05 -0.04 1.90 1.85 2em5A12 ARG 33 HB3 -0.05 -0.06 0.06 -0.04 1.80 1.71 2em5A12 ARG 33 HG2 -0.06 0.05 -0.06 -0.04 1.67 1.55 2em5A12 ARG 33 HG3 -0.04 -0.07 0.03 -0.04 1.67 1.54 2em5A12 ARG 33 HD2 -0.04 -0.12 -0.10 -0.04 3.22 2.92 2em5A12 ARG 33 HD3 -0.04 -0.00 -0.12 -0.04 3.22 3.03 2em5A12 ILE 34 H -0.31 0.60 -0.53 -0.55 8.25 7.47 2em5A12 ILE 34 HA -0.16 0.04 0.50 -0.75 4.18 3.81 2em5A12 ILE 34 HB -0.25 -0.03 0.09 -0.04 1.89 1.66 2em5A12 ILE 34 HG12 -1.06 0.05 0.07 -0.04 1.49 0.52 2em5A12 ILE 34 HG13 -1.23 0.02 -0.27 -0.04 1.21 -0.31 2em5A12 ILE 34 HG23 -0.21 -0.03 0.09 -0.04 0.93 0.74 2em5A12 ILE 34 HD13 -0.48 -0.03 -0.04 -0.04 0.88 0.29 2em5A12 HIS 35 H -0.34 0.41 -0.11 -0.55 8.41 7.82 2em5A12 HIS 35 HA -0.03 0.17 0.45 -0.75 4.63 4.47 2em5A12 HIS 35 HB2 -0.03 0.04 0.11 -0.04 3.26 3.34 2em5A12 HIS 35 HB3 -0.01 0.01 0.14 -0.04 3.20 3.29 2em5A12 HIS 35 HD2 -0.09 -0.05 0.09 -0.04 6.97 6.87 2em5A12 HIS 35 HE1 0.06 0.06 -0.15 -0.04 7.75 7.68 2em5A12 THR 36 H -0.04 0.25 -1.06 -0.55 8.28 6.88 2em5A12 THR 36 HA 0.01 0.03 0.44 -0.75 4.39 4.12 2em5A12 THR 36 HB -0.02 0.03 0.09 -0.04 4.32 4.38 2em5A12 THR 36 HG23 -0.03 0.01 0.02 -0.04 1.22 1.17 2em5A12 GLY 37 H -0.00 0.21 -0.22 -0.55 8.43 7.87 2em5A12 GLY 37 HA2 0.01 0.20 0.84 -0.51 4.01 4.55 2em5A12 GLY 37 HA3 0.00 -0.10 0.34 -0.51 4.01 3.74 2em5A12 GLU 38 H 0.00 0.06 0.13 -0.55 8.60 8.25 2em5A12 GLU 38 HA 0.02 0.09 0.57 -0.75 4.29 4.22 2em5A12 GLU 38 HB2 0.00 -0.04 0.10 -0.04 2.09 2.12 2em5A12 GLU 38 HB3 0.00 0.00 0.02 -0.04 1.99 1.97 2em5A12 GLU 38 HG2 0.01 -0.03 -0.04 -0.04 2.34 2.24 2em5A12 GLU 38 HG3 0.01 0.09 -0.02 -0.04 2.34 2.38 2em5A12 LYS 39 H 0.03 0.12 0.16 -0.55 8.42 8.17 2em5A12 LYS 39 HA 0.07 0.23 0.86 -0.75 4.32 4.72 2em5A12 LYS 39 HB2 0.08 0.02 0.01 -0.04 1.87 1.94 2em5A12 LYS 39 HB3 0.05 -0.05 0.09 -0.04 1.79 1.84 2em5A12 LYS 39 HG2 0.09 0.13 -0.13 -0.04 1.46 1.51 2em5A12 LYS 39 HG3 0.21 -0.03 0.01 -0.04 1.46 1.61 2em5A12 LYS 39 HD2 0.06 -0.03 -0.01 -0.04 1.69 1.67 2em5A12 LYS 39 HD3 0.04 -0.02 -0.00 -0.04 1.68 1.66 2em5A12 LYS 39 HE2 0.10 -0.13 -0.12 -0.04 2.99 2.79 2em5A12 LYS 39 HE3 -0.10 0.11 0.02 -0.04 2.99 2.97 2em5A12 PRO 40 HA 0.02 0.01 0.41 -0.51 4.44 4.38 2em5A12 PRO 40 HB2 0.03 0.07 -0.11 -0.04 2.28 2.22 2em5A12 PRO 40 HB3 0.01 0.01 0.05 -0.04 2.02 2.05 2em5A12 PRO 40 HG2 0.06 0.01 -0.00 -0.04 2.03 2.05 2em5A12 PRO 40 HG3 0.00 0.02 0.02 -0.04 2.03 2.04 2em5A12 PRO 40 HD2 0.08 0.06 0.17 -0.04 3.68 3.96 2em5A12 PRO 40 HD3 0.00 0.26 0.16 -0.04 3.65 4.03 2em5A12 SER 41 H 0.02 0.09 0.15 -0.55 8.46 8.18 2em5A12 SER 41 HA 0.03 0.14 0.71 -0.75 4.49 4.61 2em5A12 SER 41 HB2 0.01 -0.04 0.15 -0.04 3.95 4.03 2em5A12 SER 41 HB3 0.01 0.03 0.01 -0.04 3.93 3.95 2em5A12 GLY 42 H 0.03 0.23 0.18 -0.55 8.43 8.32 2em5A12 GLY 42 HA2 0.02 0.19 0.85 -0.51 4.01 4.56 2em5A12 GLY 42 HA3 0.03 0.02 0.18 -0.51 4.01 3.73 2em5A12 PRO 43 HA 0.01 0.09 0.45 -0.51 4.44 4.48 2em5A12 PRO 43 HB2 0.00 0.02 0.08 -0.04 2.28 2.35 2em5A12 PRO 43 HB3 0.01 0.02 0.10 -0.04 2.02 2.10 2em5A12 PRO 43 HG2 0.01 0.01 0.16 -0.04 2.03 2.16 2em5A12 PRO 43 HG3 0.01 0.03 0.10 -0.04 2.03 2.12 2em5A12 PRO 43 HD2 0.01 0.08 0.18 -0.04 3.68 3.91 2em5A12 PRO 43 HD3 0.01 0.14 0.17 -0.04 3.65 3.93 2em5A12 SER 44 H 0.01 0.32 0.28 -0.55 8.46 8.53 2em5A12 SER 44 HA 0.00 0.09 0.76 -0.75 4.49 4.60 2em5A12 SER 44 HB2 0.01 0.08 -0.06 -0.04 3.95 3.94 2em5A12 SER 44 HB3 0.01 -0.02 -0.03 -0.04 3.93 3.85 2em5A12 SER 45 H -0.00 0.15 0.12 -0.55 8.46 8.18 2em5A12 SER 45 HA -0.00 -0.01 0.32 -0.75 4.49 4.05 2em5A12 SER 45 HB2 0.00 -0.01 0.17 -0.04 3.95 4.06 2em5A12 SER 45 HB3 0.00 -0.01 0.04 -0.04 3.93 3.92 2em5A12 GLY 46 H 0.00 0.01 -0.56 -0.55 8.43 7.33 2em5A12 GLY 46 HA2 0.00 0.04 0.13 -0.51 4.01 3.66 2em5A12 GLY 46 HA3 0.00 0.20 0.33 -0.51 4.01 4.03