============================================================================= 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 -10.503 2.276 -1.233 -99.200 -91.000 HIS 16 0.900 2.429 1.898 -7.511 -99.200 -91.000 PHE 22 1.000 -4.052 1.463 4.742 -99.200 -91.000 HIS 27 0.900 -9.559 3.420 8.124 -99.200 -91.000 HIS 31 0.900 -0.164 3.321 4.187 -99.200 -91.000 HIS 35 0.900 4.593 4.743 1.955 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2em5A16 GLY 1 HA2 -0.00 -0.01 0.14 -0.51 4.01 3.62 2em5A16 GLY 1 HA3 -0.00 -0.10 0.22 -0.51 4.01 3.61 2em5A16 SER 2 H -0.00 0.12 0.01 -0.55 8.46 8.04 2em5A16 SER 2 HA -0.00 0.24 0.84 -0.75 4.49 4.82 2em5A16 SER 2 HB2 -0.00 -0.00 0.18 -0.04 3.95 4.08 2em5A16 SER 2 HB3 -0.00 0.01 -0.01 -0.04 3.93 3.89 2em5A16 SER 3 H -0.00 0.34 -0.40 -0.55 8.46 7.85 2em5A16 SER 3 HA -0.00 0.09 0.80 -0.75 4.49 4.62 2em5A16 SER 3 HB2 -0.00 0.01 0.01 -0.04 3.95 3.93 2em5A16 SER 3 HB3 -0.00 -0.01 -0.18 -0.04 3.93 3.70 2em5A16 GLY 4 H -0.01 0.12 0.07 -0.55 8.43 8.07 2em5A16 GLY 4 HA2 -0.01 0.03 0.30 -0.51 4.01 3.82 2em5A16 GLY 4 HA3 -0.01 0.16 0.56 -0.51 4.01 4.21 2em5A16 SER 5 H -0.01 0.06 -0.12 -0.55 8.46 7.85 2em5A16 SER 5 HA -0.01 0.23 0.82 -0.75 4.49 4.78 2em5A16 SER 5 HB2 -0.00 -0.04 0.02 -0.04 3.95 3.88 2em5A16 SER 5 HB3 -0.00 -0.02 0.04 -0.04 3.93 3.91 2em5A16 SER 6 H -0.01 0.29 -0.16 -0.55 8.46 8.03 2em5A16 SER 6 HA -0.01 0.15 0.91 -0.75 4.49 4.79 2em5A16 SER 6 HB2 -0.01 -0.01 -0.08 -0.04 3.95 3.81 2em5A16 SER 6 HB3 -0.01 0.09 0.16 -0.04 3.93 4.13 2em5A16 GLY 7 H -0.00 0.22 -0.15 -0.55 8.43 7.95 2em5A16 GLY 7 HA2 -0.00 0.24 0.83 -0.51 4.01 4.58 2em5A16 GLY 7 HA3 -0.00 0.04 0.30 -0.51 4.01 3.84 2em5A16 SER 8 H -0.01 0.08 -0.09 -0.55 8.46 7.90 2em5A16 SER 8 HA -0.01 0.23 0.85 -0.75 4.49 4.81 2em5A16 SER 8 HB2 -0.01 -0.05 0.04 -0.04 3.95 3.89 2em5A16 SER 8 HB3 -0.01 0.02 -0.00 -0.04 3.93 3.89 2em5A16 SER 9 H -0.02 0.02 0.09 -0.55 8.46 8.01 2em5A16 SER 9 HA -0.02 0.16 0.84 -0.75 4.49 4.72 2em5A16 SER 9 HB2 -0.03 -0.00 0.02 -0.04 3.95 3.90 2em5A16 SER 9 HB3 -0.03 0.01 0.09 -0.04 3.93 3.96 2em5A16 THR 10 H -0.02 0.18 0.15 -0.55 8.28 8.04 2em5A16 THR 10 HA -0.01 0.24 0.85 -0.75 4.39 4.71 2em5A16 THR 10 HB -0.01 0.01 -0.04 -0.04 4.32 4.23 2em5A16 THR 10 HG23 -0.01 0.04 -0.21 -0.04 1.22 1.00 2em5A16 LYS 11 H -0.01 0.30 0.05 -0.55 8.42 8.21 2em5A16 LYS 11 HA -0.04 0.13 0.61 -0.75 4.32 4.26 2em5A16 LYS 11 HB2 -0.05 0.07 -0.40 -0.04 1.87 1.44 2em5A16 LYS 11 HB3 -0.00 0.01 -0.26 -0.04 1.79 1.50 2em5A16 LYS 11 HG2 -0.00 -0.15 -0.51 -0.04 1.46 0.75 2em5A16 LYS 11 HG3 -0.03 -0.06 -0.15 -0.04 1.46 1.18 2em5A16 LYS 11 HD2 -0.07 0.07 -0.20 -0.04 1.69 1.45 2em5A16 LYS 11 HD3 -0.05 -0.06 -0.24 -0.04 1.68 1.29 2em5A16 LYS 11 HE2 -0.02 -0.07 -0.01 -0.04 2.99 2.85 2em5A16 LYS 11 HE3 -0.03 0.01 0.11 -0.04 2.99 3.04 2em5A16 SER 12 H -0.10 0.15 0.05 -0.55 8.46 8.01 2em5A16 SER 12 HA -0.16 0.05 0.34 -0.75 4.49 3.96 2em5A16 SER 12 HB2 -0.22 -0.01 0.15 -0.04 3.95 3.84 2em5A16 SER 12 HB3 -0.45 0.06 0.15 -0.04 3.93 3.65 2em5A16 HIS 13 H -0.13 0.10 -0.40 -0.55 8.41 7.44 2em5A16 HIS 13 HA 0.06 0.21 0.96 -0.75 4.63 5.11 2em5A16 HIS 13 HB2 0.13 -0.02 0.11 -0.04 3.26 3.44 2em5A16 HIS 13 HB3 0.07 0.01 0.01 -0.04 3.20 3.26 2em5A16 HIS 13 HD2 0.03 0.14 -0.11 -0.04 6.97 6.98 2em5A16 HIS 13 HE1 0.02 -0.06 0.03 -0.04 7.75 7.70 2em5A16 GLN 14 H 0.11 0.24 0.07 -0.55 8.47 8.35 2em5A16 GLN 14 HA 0.13 0.26 0.98 -0.75 4.36 4.97 2em5A16 GLN 14 HB2 0.04 -0.10 0.03 -0.04 2.15 2.08 2em5A16 GLN 14 HB3 0.07 -0.02 0.11 -0.04 2.02 2.13 2em5A16 GLN 14 HG2 0.09 0.22 -0.18 -0.04 2.40 2.49 2em5A16 GLN 14 HG3 0.05 0.14 -0.18 -0.04 2.39 2.35 2em5A16 GLN 14 HE21 0.07 0.05 0.00 -0.04 6.97 7.05 2em5A16 GLN 14 HE22 0.03 -0.01 0.03 -0.04 7.69 7.71 2em5A16 CYS 15 H 0.17 0.53 0.19 -0.55 8.50 8.84 2em5A16 CYS 15 HA 0.21 0.13 0.47 -0.75 4.58 4.63 2em5A16 CYS 15 HB2 0.41 0.13 0.12 -0.04 2.97 3.58 2em5A16 CYS 15 HB3 0.27 -0.45 0.19 -0.04 2.97 2.94 2em5A16 HIS 16 H 0.17 0.05 0.22 -0.55 8.41 8.30 2em5A16 HIS 16 HA 0.02 0.31 0.83 -0.75 4.63 5.04 2em5A16 HIS 16 HB2 0.03 0.03 0.02 -0.04 3.26 3.30 2em5A16 HIS 16 HB3 -0.00 -0.00 0.01 -0.04 3.20 3.16 2em5A16 HIS 16 HD2 0.01 0.05 0.02 -0.04 6.97 7.01 2em5A16 HIS 16 HE1 -0.00 -0.00 -0.01 -0.04 7.75 7.70 2em5A16 GLU 17 H -0.03 -0.12 0.14 -0.55 8.60 8.04 2em5A16 GLU 17 HA -0.22 0.19 0.49 -0.75 4.29 4.00 2em5A16 GLU 17 HB2 -1.61 -0.08 0.06 -0.04 2.09 0.42 2em5A16 GLU 17 HB3 -0.79 0.12 0.05 -0.04 1.99 1.32 2em5A16 GLU 17 HG2 -0.10 -0.18 0.14 -0.04 2.34 2.15 2em5A16 GLU 17 HG3 -0.19 0.09 0.05 -0.04 2.34 2.25 2em5A16 CYS 18 H -0.03 -0.24 -0.12 -0.55 8.50 7.56 2em5A16 CYS 18 HA -0.01 0.31 0.86 -0.75 4.58 4.99 2em5A16 CYS 18 HB2 0.13 0.06 -0.06 -0.04 2.97 3.07 2em5A16 CYS 18 HB3 0.23 0.08 -0.11 -0.04 2.97 3.13 2em5A16 GLY 19 H 0.12 -0.29 -0.08 -0.55 8.43 7.64 2em5A16 GLY 19 HA2 0.06 0.40 0.24 -0.51 4.01 4.20 2em5A16 GLY 19 HA3 0.02 0.26 0.82 -0.51 4.01 4.60 2em5A16 ARG 20 H 0.12 -0.20 0.10 -0.55 8.46 7.93 2em5A16 ARG 20 HA -0.12 0.19 0.47 -0.75 4.34 4.13 2em5A16 ARG 20 HB2 -0.10 -0.11 0.08 -0.04 1.90 1.73 2em5A16 ARG 20 HB3 -0.66 0.06 -0.01 -0.04 1.80 1.15 2em5A16 ARG 20 HG2 -0.10 0.07 -0.02 -0.04 1.67 1.59 2em5A16 ARG 20 HG3 0.09 -0.03 -0.06 -0.04 1.67 1.64 2em5A16 ARG 20 HD2 0.05 0.05 -0.03 -0.04 3.22 3.25 2em5A16 ARG 20 HD3 -0.00 -0.02 -0.04 -0.04 3.22 3.12 2em5A16 GLY 21 H -0.44 0.19 0.13 -0.55 8.43 7.76 2em5A16 GLY 21 HA2 -0.07 0.24 0.91 -0.51 4.01 4.59 2em5A16 GLY 21 HA3 -0.17 0.05 0.17 -0.51 4.01 3.55 2em5A16 PHE 22 H 0.16 0.52 0.08 -0.55 8.34 8.54 2em5A16 PHE 22 HA 0.04 0.14 0.93 -0.75 4.62 4.97 2em5A16 PHE 22 HB2 0.12 0.08 0.10 -0.04 3.15 3.41 2em5A16 PHE 22 HB3 0.17 -0.08 0.03 -0.04 3.06 3.14 2em5A16 PHE 22 HD2 -0.03 0.07 -0.12 -0.04 7.28 7.16 2em5A16 PHE 22 HE2 -0.42 -0.02 -0.12 -0.04 7.38 6.79 2em5A16 PHE 22 HZ -0.85 0.03 -0.08 -0.04 7.32 6.38 2em5A16 THR 23 H 0.15 0.20 0.10 -0.55 8.28 8.20 2em5A16 THR 23 HA 0.05 0.02 0.40 -0.75 4.39 4.11 2em5A16 THR 23 HB 0.14 -0.04 0.12 -0.04 4.32 4.50 2em5A16 THR 23 HG23 0.04 0.01 -0.03 -0.04 1.22 1.20 2em5A16 LEU 24 H 0.29 0.04 -0.10 -0.55 8.37 8.05 2em5A16 LEU 24 HA 0.09 0.19 0.74 -0.75 4.35 4.62 2em5A16 LEU 24 HB2 -0.47 -0.02 0.11 -0.04 1.64 1.22 2em5A16 LEU 24 HB3 -0.26 -0.10 0.02 -0.04 1.64 1.26 2em5A16 LEU 24 HG -0.00 -0.00 -0.05 -0.04 1.64 1.55 2em5A16 LEU 24 HD13 -0.25 0.02 0.01 -0.04 0.93 0.67 2em5A16 LEU 24 HD23 -0.05 0.02 0.03 -0.04 0.89 0.85 2em5A16 LYS 25 H 0.06 0.22 0.17 -0.55 8.42 8.31 2em5A16 LYS 25 HA -0.41 0.15 0.36 -0.75 4.32 3.66 2em5A16 LYS 25 HB2 -0.39 0.08 0.13 -0.04 1.87 1.65 2em5A16 LYS 25 HB3 -0.16 -0.05 0.12 -0.04 1.79 1.66 2em5A16 LYS 25 HG2 -0.22 0.04 -0.02 -0.04 1.46 1.22 2em5A16 LYS 25 HG3 -0.25 -0.03 -0.14 -0.04 1.46 1.00 2em5A16 LYS 25 HD2 -0.96 -0.02 0.03 -0.04 1.69 0.69 2em5A16 LYS 25 HD3 -0.92 0.04 0.00 -0.04 1.68 0.76 2em5A16 LYS 25 HE2 -0.16 -0.02 -0.02 -0.04 2.99 2.74 2em5A16 LYS 25 HE3 -0.15 0.03 -0.01 -0.04 2.99 2.82 2em5A16 SER 26 H -0.11 0.09 -0.11 -0.55 8.46 7.79 2em5A16 SER 26 HA -0.08 0.10 0.34 -0.75 4.49 4.10 2em5A16 SER 26 HB2 -0.06 0.08 -0.03 -0.04 3.95 3.90 2em5A16 SER 26 HB3 -0.08 0.05 0.08 -0.04 3.93 3.94 2em5A16 HIS 27 H -0.13 0.02 -0.37 -0.55 8.41 7.38 2em5A16 HIS 27 HA -0.06 0.07 0.30 -0.75 4.63 4.18 2em5A16 HIS 27 HB2 0.11 0.19 0.10 -0.04 3.26 3.62 2em5A16 HIS 27 HB3 0.13 0.04 -0.03 -0.04 3.20 3.29 2em5A16 HIS 27 HD2 0.02 0.03 -0.02 -0.04 6.97 6.96 2em5A16 HIS 27 HE1 0.06 0.04 0.03 -0.04 7.75 7.83 2em5A16 LEU 28 H -0.05 0.37 -0.17 -0.55 8.37 7.98 2em5A16 LEU 28 HA -1.35 -0.02 0.32 -0.75 4.35 2.55 2em5A16 LEU 28 HB2 0.14 0.06 0.06 -0.04 1.64 1.85 2em5A16 LEU 28 HB3 -0.03 0.15 0.12 -0.04 1.64 1.84 2em5A16 LEU 28 HG 0.03 -0.01 -0.36 -0.04 1.64 1.26 2em5A16 LEU 28 HD13 0.23 -0.02 -0.11 -0.04 0.93 0.99 2em5A16 LEU 28 HD23 0.15 0.02 -0.28 -0.04 0.89 0.74 2em5A16 ASN 29 H -0.11 0.50 -0.18 -0.55 8.53 8.20 2em5A16 ASN 29 HA -0.04 -0.02 0.34 -0.75 4.76 4.29 2em5A16 ASN 29 HB2 -0.07 0.04 0.12 -0.04 2.88 2.92 2em5A16 ASN 29 HB3 -0.06 0.06 0.13 -0.04 2.79 2.89 2em5A16 ASN 29 HD21 -0.05 -0.04 -0.02 -0.04 7.03 6.89 2em5A16 ASN 29 HD22 -0.03 0.00 -0.03 -0.04 7.74 7.64 2em5A16 GLN 30 H -0.07 0.58 -0.09 -0.55 8.47 8.34 2em5A16 GLN 30 HA -0.04 0.03 0.42 -0.75 4.36 4.01 2em5A16 GLN 30 HB2 -0.02 -0.05 0.08 -0.04 2.15 2.13 2em5A16 GLN 30 HB3 -0.02 0.10 0.10 -0.04 2.02 2.16 2em5A16 GLN 30 HG2 -0.03 0.01 -0.05 -0.04 2.40 2.30 2em5A16 GLN 30 HG3 -0.02 -0.01 0.06 -0.04 2.39 2.37 2em5A16 GLN 30 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.93 2em5A16 GLN 30 HE22 0.03 -0.02 -0.02 -0.04 7.69 7.63 2em5A16 HIS 31 H -0.14 0.41 -0.34 -0.55 8.41 7.79 2em5A16 HIS 31 HA -0.11 0.05 0.50 -0.75 4.63 4.32 2em5A16 HIS 31 HB2 -0.42 -0.04 0.04 -0.04 3.26 2.81 2em5A16 HIS 31 HB3 -0.77 0.11 0.26 -0.04 3.20 2.76 2em5A16 HIS 31 HD2 0.10 0.01 -0.03 -0.04 6.97 7.01 2em5A16 HIS 31 HE1 0.25 0.03 -0.06 -0.04 7.75 7.92 2em5A16 GLN 32 H -0.02 0.80 0.11 -0.55 8.47 8.81 2em5A16 GLN 32 HA -0.02 -0.11 0.34 -0.75 4.36 3.82 2em5A16 GLN 32 HB2 0.00 0.25 0.12 -0.04 2.15 2.48 2em5A16 GLN 32 HB3 0.05 -0.04 0.05 -0.04 2.02 2.03 2em5A16 GLN 32 HG2 0.16 -0.16 0.08 -0.04 2.40 2.44 2em5A16 GLN 32 HG3 0.20 0.03 0.04 -0.04 2.39 2.61 2em5A16 GLN 32 HE21 0.10 -0.14 0.02 -0.04 6.97 6.91 2em5A16 GLN 32 HE22 0.05 0.04 -0.03 -0.04 7.69 7.71 2em5A16 ARG 33 H -0.12 0.21 -1.14 -0.55 8.46 6.86 2em5A16 ARG 33 HA -0.06 -0.03 0.39 -0.75 4.34 3.89 2em5A16 ARG 33 HB2 -0.09 0.22 0.17 -0.04 1.90 2.16 2em5A16 ARG 33 HB3 -0.06 -0.03 0.04 -0.04 1.80 1.72 2em5A16 ARG 33 HG2 -0.04 -0.09 0.04 -0.04 1.67 1.54 2em5A16 ARG 33 HG3 -0.06 0.08 0.14 -0.04 1.67 1.79 2em5A16 ARG 33 HD2 -0.03 -0.09 0.03 -0.04 3.22 3.09 2em5A16 ARG 33 HD3 -0.04 0.03 0.08 -0.04 3.22 3.25 2em5A16 ILE 34 H -0.29 0.66 -0.01 -0.55 8.25 8.06 2em5A16 ILE 34 HA -0.17 0.04 0.34 -0.75 4.18 3.63 2em5A16 ILE 34 HB -0.27 -0.03 0.06 -0.04 1.89 1.60 2em5A16 ILE 34 HG12 -1.03 0.17 -0.03 -0.04 1.49 0.55 2em5A16 ILE 34 HG13 -1.60 0.03 -0.34 -0.04 1.21 -0.75 2em5A16 ILE 34 HG23 -0.17 -0.03 0.12 -0.04 0.93 0.80 2em5A16 ILE 34 HD13 -0.37 -0.04 -0.07 -0.04 0.88 0.35 2em5A16 HIS 35 H -0.31 0.27 -0.59 -0.55 8.41 7.23 2em5A16 HIS 35 HA -0.04 0.12 0.66 -0.75 4.63 4.62 2em5A16 HIS 35 HB2 -0.04 0.06 0.07 -0.04 3.26 3.31 2em5A16 HIS 35 HB3 -0.02 -0.05 0.03 -0.04 3.20 3.12 2em5A16 HIS 35 HD2 -0.14 -0.04 0.05 -0.04 6.97 6.80 2em5A16 HIS 35 HE1 0.04 0.04 -0.16 -0.04 7.75 7.63 2em5A16 THR 36 H -0.01 0.28 0.07 -0.55 8.28 8.08 2em5A16 THR 36 HA 0.02 -0.14 0.41 -0.75 4.39 3.93 2em5A16 THR 36 HB -0.02 0.11 0.22 -0.04 4.32 4.59 2em5A16 THR 36 HG23 -0.00 -0.02 -0.10 -0.04 1.22 1.05 2em5A16 GLY 37 H 0.01 0.01 0.18 -0.55 8.43 8.08 2em5A16 GLY 37 HA2 0.00 -0.09 0.39 -0.51 4.01 3.81 2em5A16 GLY 37 HA3 -0.00 0.06 0.41 -0.51 4.01 3.97 2em5A16 GLU 38 H 0.01 0.04 0.07 -0.55 8.60 8.17 2em5A16 GLU 38 HA 0.01 0.23 0.62 -0.75 4.29 4.39 2em5A16 GLU 38 HB2 0.01 0.00 0.11 -0.04 2.09 2.18 2em5A16 GLU 38 HB3 0.02 0.06 0.09 -0.04 1.99 2.12 2em5A16 GLU 38 HG2 0.01 -0.08 0.19 -0.04 2.34 2.42 2em5A16 GLU 38 HG3 0.01 0.00 0.20 -0.04 2.34 2.51 2em5A16 LYS 39 H -0.00 0.44 -0.08 -0.55 8.42 8.23 2em5A16 LYS 39 HA 0.00 0.19 0.87 -0.75 4.32 4.63 2em5A16 LYS 39 HB2 -0.00 -0.05 -0.16 -0.04 1.87 1.62 2em5A16 LYS 39 HB3 -0.00 0.03 0.07 -0.04 1.79 1.85 2em5A16 LYS 39 HG2 -0.00 -0.01 -0.08 -0.04 1.46 1.33 2em5A16 LYS 39 HG3 -0.00 0.02 -0.03 -0.04 1.46 1.41 2em5A16 LYS 39 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.59 2em5A16 LYS 39 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.61 2em5A16 LYS 39 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 2em5A16 LYS 39 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.94 2em5A16 PRO 40 HA -0.00 0.05 0.44 -0.51 4.44 4.42 2em5A16 PRO 40 HB2 -0.00 0.06 -0.14 -0.04 2.28 2.16 2em5A16 PRO 40 HB3 -0.00 0.03 0.03 -0.04 2.02 2.03 2em5A16 PRO 40 HG2 0.00 -0.01 0.03 -0.04 2.03 2.01 2em5A16 PRO 40 HG3 0.00 0.02 -0.01 -0.04 2.03 2.00 2em5A16 PRO 40 HD2 0.00 0.15 0.05 -0.04 3.68 3.84 2em5A16 PRO 40 HD3 0.00 0.07 -0.30 -0.04 3.65 3.38 2em5A16 SER 41 H -0.00 0.16 0.15 -0.55 8.46 8.23 2em5A16 SER 41 HA -0.00 0.10 0.89 -0.75 4.49 4.73 2em5A16 SER 41 HB2 -0.00 0.05 0.07 -0.04 3.95 4.02 2em5A16 SER 41 HB3 -0.00 -0.00 0.20 -0.04 3.93 4.09 2em5A16 GLY 42 H -0.00 0.12 0.04 -0.55 8.43 8.05 2em5A16 GLY 42 HA2 -0.00 -0.01 0.39 -0.51 4.01 3.88 2em5A16 GLY 42 HA3 -0.00 0.09 0.44 -0.51 4.01 4.03 2em5A16 PRO 43 HA 0.00 0.07 0.39 -0.51 4.44 4.39 2em5A16 PRO 43 HB2 0.00 0.01 -0.04 -0.04 2.28 2.21 2em5A16 PRO 43 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 2em5A16 PRO 43 HG2 0.00 0.03 0.04 -0.04 2.03 2.06 2em5A16 PRO 43 HG3 0.00 0.03 0.06 -0.04 2.03 2.07 2em5A16 PRO 43 HD2 0.00 0.09 0.21 -0.04 3.68 3.95 2em5A16 PRO 43 HD3 0.00 0.10 0.16 -0.04 3.65 3.87 2em5A16 SER 44 H 0.00 0.20 0.15 -0.55 8.46 8.26 2em5A16 SER 44 HA 0.00 0.05 0.57 -0.75 4.49 4.36 2em5A16 SER 44 HB2 0.00 0.17 -0.12 -0.04 3.95 3.96 2em5A16 SER 44 HB3 0.00 -0.02 -0.08 -0.04 3.93 3.78 2em5A16 SER 45 H 0.00 0.14 0.13 -0.55 8.46 8.18 2em5A16 SER 45 HA 0.00 0.07 0.63 -0.75 4.49 4.43 2em5A16 SER 45 HB2 0.00 0.01 0.13 -0.04 3.95 4.05 2em5A16 SER 45 HB3 0.00 0.03 -0.00 -0.04 3.93 3.91 2em5A16 GLY 46 H 0.00 0.11 0.09 -0.55 8.43 8.09 2em5A16 GLY 46 HA2 0.00 0.06 0.16 -0.51 4.01 3.72 2em5A16 GLY 46 HA3 0.00 0.17 0.29 -0.51 4.01 3.97