============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 13 0.840 -7.605 -3.859 -5.753 -99.200 -91.000 PHE 22 1.000 -3.239 -2.794 2.196 -99.200 -91.000 HIS 27 0.900 -8.839 -0.357 3.501 -99.200 -91.000 HIS 31 0.900 1.380 -1.101 1.231 -99.200 -91.000 HIS 35 0.900 5.604 -0.321 -1.765 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2em6A12 GLY 1 HA2 0.00 -0.09 0.22 -0.51 4.01 3.63 2em6A12 GLY 1 HA3 0.00 -0.02 0.14 -0.51 4.01 3.62 2em6A12 SER 2 H 0.00 0.09 0.10 -0.55 8.46 8.11 2em6A12 SER 2 HA 0.00 0.21 0.92 -0.75 4.49 4.88 2em6A12 SER 2 HB2 0.00 -0.06 0.16 -0.04 3.95 4.02 2em6A12 SER 2 HB3 0.00 0.02 -0.03 -0.04 3.93 3.88 2em6A12 SER 3 H 0.00 0.12 0.17 -0.55 8.46 8.20 2em6A12 SER 3 HA 0.00 0.17 0.74 -0.75 4.49 4.65 2em6A12 SER 3 HB2 0.01 0.05 0.04 -0.04 3.95 4.01 2em6A12 SER 3 HB3 0.01 0.01 0.11 -0.04 3.93 4.01 2em6A12 GLY 4 H 0.01 0.13 0.01 -0.55 8.43 8.03 2em6A12 GLY 4 HA2 0.00 0.04 0.46 -0.51 4.01 4.01 2em6A12 GLY 4 HA3 0.00 0.10 0.36 -0.51 4.01 3.97 2em6A12 SER 5 H 0.01 0.09 0.13 -0.55 8.46 8.14 2em6A12 SER 5 HA 0.01 0.21 0.73 -0.75 4.49 4.68 2em6A12 SER 5 HB2 0.01 -0.06 0.11 -0.04 3.95 3.97 2em6A12 SER 5 HB3 0.01 0.00 0.05 -0.04 3.93 3.95 2em6A12 SER 6 H 0.01 0.30 0.19 -0.55 8.46 8.41 2em6A12 SER 6 HA 0.00 0.00 0.63 -0.75 4.49 4.38 2em6A12 SER 6 HB2 0.00 0.13 -0.13 -0.04 3.95 3.92 2em6A12 SER 6 HB3 0.00 0.05 -0.02 -0.04 3.93 3.91 2em6A12 GLY 7 H 0.00 0.03 0.15 -0.55 8.43 8.07 2em6A12 GLY 7 HA2 0.00 0.07 0.31 -0.51 4.01 3.88 2em6A12 GLY 7 HA3 0.00 0.29 0.98 -0.51 4.01 4.77 2em6A12 MET 8 H 0.00 0.01 0.14 -0.55 8.47 8.08 2em6A12 MET 8 HA 0.01 0.02 0.29 -0.75 4.52 4.08 2em6A12 MET 8 HB2 0.00 0.26 -0.04 -0.04 2.15 2.33 2em6A12 MET 8 HB3 0.00 0.04 0.21 -0.04 2.03 2.25 2em6A12 MET 8 HG2 0.00 -0.03 0.02 -0.04 2.63 2.58 2em6A12 MET 8 HG3 0.00 -0.03 -0.18 -0.04 2.56 2.31 2em6A12 MET 8 HE3 -0.00 -0.00 -0.03 -0.04 2.10 2.03 2em6A12 GLY 9 H 0.01 -0.10 -0.29 -0.55 8.43 7.50 2em6A12 GLY 9 HA2 0.02 0.26 0.58 -0.51 4.01 4.36 2em6A12 GLY 9 HA3 0.02 -0.09 0.21 -0.51 4.01 3.64 2em6A12 GLU 10 H 0.02 0.11 0.04 -0.55 8.60 8.22 2em6A12 GLU 10 HA 0.02 0.03 0.28 -0.75 4.29 3.87 2em6A12 GLU 10 HB2 0.01 -0.09 -0.22 -0.04 2.09 1.76 2em6A12 GLU 10 HB3 0.02 0.25 0.02 -0.04 1.99 2.23 2em6A12 GLU 10 HG2 0.01 0.03 0.14 -0.04 2.34 2.47 2em6A12 GLU 10 HG3 0.00 -0.02 0.04 -0.04 2.34 2.32 2em6A12 LYS 11 H 0.05 -0.03 -0.27 -0.55 8.42 7.62 2em6A12 LYS 11 HA 0.15 0.01 0.18 -0.75 4.32 3.91 2em6A12 LYS 11 HB2 0.04 0.25 0.04 -0.04 1.87 2.16 2em6A12 LYS 11 HB3 0.13 -0.08 0.13 -0.04 1.79 1.94 2em6A12 LYS 11 HG2 0.05 -0.13 -0.21 -0.04 1.46 1.13 2em6A12 LYS 11 HG3 0.03 0.04 -0.10 -0.04 1.46 1.38 2em6A12 LYS 11 HD2 0.17 -0.01 -0.00 -0.04 1.69 1.81 2em6A12 LYS 11 HD3 0.10 -0.01 -0.01 -0.04 1.68 1.72 2em6A12 LYS 11 HE2 0.04 -0.00 -0.03 -0.04 2.99 2.95 2em6A12 LYS 11 HE3 0.05 0.00 -0.01 -0.04 2.99 2.99 2em6A12 CYS 12 H 0.08 0.05 -0.33 -0.55 8.50 7.76 2em6A12 CYS 12 HA 0.11 0.16 0.51 -0.75 4.58 4.60 2em6A12 CYS 12 HB2 0.04 0.32 0.08 -0.04 2.97 3.37 2em6A12 CYS 12 HB3 0.05 -0.05 0.20 -0.04 2.97 3.12 2em6A12 TYR 13 H 0.34 0.36 0.16 -0.55 8.29 8.60 2em6A12 TYR 13 HA 0.05 0.02 0.39 -0.75 4.56 4.27 2em6A12 TYR 13 HB2 0.09 -0.03 -0.01 -0.04 3.06 3.08 2em6A12 TYR 13 HB3 0.11 -0.05 -0.09 -0.04 2.98 2.91 2em6A12 TYR 13 HD2 0.03 0.04 -0.15 -0.04 7.15 7.03 2em6A12 TYR 13 HE2 0.01 0.02 -0.01 -0.04 6.85 6.83 2em6A12 LYS 14 H 0.02 0.19 0.24 -0.55 8.42 8.32 2em6A12 LYS 14 HA 0.12 0.20 1.04 -0.75 4.32 4.93 2em6A12 LYS 14 HB2 0.04 0.02 -0.06 -0.04 1.87 1.83 2em6A12 LYS 14 HB3 0.02 -0.03 0.08 -0.04 1.79 1.82 2em6A12 LYS 14 HG2 0.02 -0.12 -0.53 -0.04 1.46 0.80 2em6A12 LYS 14 HG3 0.02 0.26 -0.09 -0.04 1.46 1.61 2em6A12 LYS 14 HD2 0.00 -0.01 -0.08 -0.04 1.69 1.57 2em6A12 LYS 14 HD3 0.00 -0.06 -0.10 -0.04 1.68 1.49 2em6A12 LYS 14 HE2 -0.00 -0.04 -0.06 -0.04 2.99 2.85 2em6A12 LYS 14 HE3 0.00 0.01 -0.13 -0.04 2.99 2.83 2em6A12 CYS 15 H 0.12 0.66 0.17 -0.55 8.50 8.89 2em6A12 CYS 15 HA 0.10 0.10 0.70 -0.75 4.58 4.74 2em6A12 CYS 15 HB2 0.34 0.09 0.03 -0.04 2.97 3.40 2em6A12 CYS 15 HB3 0.20 -0.19 0.26 -0.04 2.97 3.19 2em6A12 ASP 16 H 0.02 0.19 0.20 -0.55 8.40 8.26 2em6A12 ASP 16 HA 0.00 0.19 0.46 -0.75 4.63 4.52 2em6A12 ASP 16 HB2 -0.02 -0.01 0.03 -0.04 2.71 2.67 2em6A12 ASP 16 HB3 -0.01 0.06 0.03 -0.04 2.70 2.74 2em6A12 VAL 17 H -0.06 -0.03 -0.06 -0.55 8.24 7.54 2em6A12 VAL 17 HA -0.11 0.11 0.33 -0.75 4.13 3.71 2em6A12 VAL 17 HB -0.65 -0.13 0.03 -0.04 2.12 1.34 2em6A12 VAL 17 HG13 -0.37 0.04 -0.06 -0.04 0.97 0.54 2em6A12 VAL 17 HG23 -0.18 -0.01 0.05 -0.04 0.95 0.78 2em6A12 CYS 18 H -0.02 -0.18 -0.28 -0.55 8.50 7.48 2em6A12 CYS 18 HA 0.03 0.28 0.90 -0.75 4.58 5.03 2em6A12 CYS 18 HB2 0.13 0.05 -0.04 -0.04 2.97 3.08 2em6A12 CYS 18 HB3 0.21 0.04 -0.08 -0.04 2.97 3.10 2em6A12 GLY 19 H 0.08 -0.27 0.06 -0.55 8.43 7.76 2em6A12 GLY 19 HA2 0.02 0.20 0.34 -0.51 4.01 4.06 2em6A12 GLY 19 HA3 0.01 0.20 0.94 -0.51 4.01 4.65 2em6A12 LYS 20 H 0.07 -0.15 0.24 -0.55 8.42 8.03 2em6A12 LYS 20 HA -0.14 0.20 0.61 -0.75 4.32 4.23 2em6A12 LYS 20 HB2 -0.16 -0.02 0.10 -0.04 1.87 1.75 2em6A12 LYS 20 HB3 -0.05 -0.08 -0.00 -0.04 1.79 1.61 2em6A12 LYS 20 HG2 -0.56 0.00 -0.02 -0.04 1.46 0.83 2em6A12 LYS 20 HG3 -0.79 -0.06 0.08 -0.04 1.46 0.65 2em6A12 LYS 20 HD2 -0.19 0.06 0.02 -0.04 1.69 1.55 2em6A12 LYS 20 HD3 -0.08 -0.01 -0.03 -0.04 1.68 1.52 2em6A12 LYS 20 HE2 0.07 0.01 -0.01 -0.04 2.99 3.02 2em6A12 LYS 20 HE3 -0.20 -0.01 0.01 -0.04 2.99 2.75 2em6A12 GLU 21 H -0.46 0.21 0.17 -0.55 8.60 7.98 2em6A12 GLU 21 HA -0.01 0.22 0.95 -0.75 4.29 4.70 2em6A12 GLU 21 HB2 -0.13 -0.02 0.03 -0.04 2.09 1.93 2em6A12 GLU 21 HB3 -0.08 0.01 -0.08 -0.04 1.99 1.80 2em6A12 GLU 21 HG2 0.00 0.04 -0.02 -0.04 2.34 2.33 2em6A12 GLU 21 HG3 -0.04 0.07 -0.30 -0.04 2.34 2.02 2em6A12 PHE 22 H 0.22 0.83 0.29 -0.55 8.34 9.12 2em6A12 PHE 22 HA 0.04 0.21 0.94 -0.75 4.62 5.06 2em6A12 PHE 22 HB2 0.09 0.02 0.01 -0.04 3.15 3.23 2em6A12 PHE 22 HB3 0.12 -0.13 0.11 -0.04 3.06 3.12 2em6A12 PHE 22 HD2 0.11 0.02 -0.14 -0.04 7.28 7.23 2em6A12 PHE 22 HE2 -0.22 -0.01 -0.09 -0.04 7.38 7.02 2em6A12 PHE 22 HZ -0.28 0.03 -0.04 -0.04 7.32 7.00 2em6A12 SER 23 H 0.10 0.16 0.15 -0.55 8.46 8.33 2em6A12 SER 23 HA 0.01 0.29 0.85 -0.75 4.49 4.89 2em6A12 SER 23 HB2 -0.01 0.04 0.03 -0.04 3.95 3.97 2em6A12 SER 23 HB3 -0.06 -0.03 0.11 -0.04 3.93 3.91 2em6A12 GLN 24 H -0.03 0.08 -0.26 -0.55 8.47 7.71 2em6A12 GLN 24 HA -0.23 0.23 0.77 -0.75 4.36 4.38 2em6A12 GLN 24 HB2 -1.05 -0.02 0.05 -0.04 2.15 1.08 2em6A12 GLN 24 HB3 -0.25 -0.18 0.06 -0.04 2.02 1.61 2em6A12 GLN 24 HG2 -0.32 0.18 -0.19 -0.04 2.40 2.02 2em6A12 GLN 24 HG3 -0.32 0.01 0.01 -0.04 2.39 2.05 2em6A12 GLN 24 HE21 -0.11 0.06 0.10 -0.04 6.97 6.98 2em6A12 GLN 24 HE22 -0.09 -0.02 0.10 -0.04 7.69 7.64 2em6A12 SER 25 H -0.42 0.30 0.14 -0.55 8.46 7.94 2em6A12 SER 25 HA -1.60 0.08 0.36 -0.75 4.49 2.58 2em6A12 SER 25 HB2 -0.50 0.05 0.06 -0.04 3.95 3.53 2em6A12 SER 25 HB3 -0.86 0.08 0.14 -0.04 3.93 3.25 2em6A12 SER 26 H -0.16 0.06 -0.38 -0.55 8.46 7.43 2em6A12 SER 26 HA -0.05 0.13 0.47 -0.75 4.49 4.28 2em6A12 SER 26 HB2 0.03 -0.02 0.03 -0.04 3.95 3.95 2em6A12 SER 26 HB3 0.00 0.07 0.00 -0.04 3.93 3.96 2em6A12 HIS 27 H 0.05 0.09 -0.16 -0.55 8.41 7.85 2em6A12 HIS 27 HA -0.16 0.07 0.36 -0.75 4.63 4.15 2em6A12 HIS 27 HB2 -0.02 0.10 0.23 -0.04 3.26 3.53 2em6A12 HIS 27 HB3 -0.08 0.03 0.01 -0.04 3.20 3.11 2em6A12 HIS 27 HD2 0.26 -0.00 0.06 -0.04 6.97 7.24 2em6A12 HIS 27 HE1 0.01 0.04 -0.00 -0.04 7.75 7.75 2em6A12 LEU 28 H -0.15 0.37 -0.26 -0.55 8.37 7.78 2em6A12 LEU 28 HA -0.79 0.03 0.34 -0.75 4.35 3.17 2em6A12 LEU 28 HB2 0.20 0.01 -0.05 -0.04 1.64 1.75 2em6A12 LEU 28 HB3 0.20 0.15 0.06 -0.04 1.64 2.01 2em6A12 LEU 28 HG 0.14 0.01 -0.33 -0.04 1.64 1.41 2em6A12 LEU 28 HD13 0.28 -0.02 -0.23 -0.04 0.93 0.93 2em6A12 LEU 28 HD23 0.23 0.00 -0.14 -0.04 0.89 0.95 2em6A12 GLN 29 H -0.03 0.36 -0.14 -0.55 8.47 8.12 2em6A12 GLN 29 HA 0.02 0.00 0.34 -0.75 4.36 3.97 2em6A12 GLN 29 HB2 -0.02 0.13 0.16 -0.04 2.15 2.37 2em6A12 GLN 29 HB3 -0.00 -0.01 0.03 -0.04 2.02 2.01 2em6A12 GLN 29 HG2 0.06 0.13 0.18 -0.04 2.40 2.73 2em6A12 GLN 29 HG3 0.01 -0.06 0.04 -0.04 2.39 2.34 2em6A12 GLN 29 HE21 0.18 0.01 0.01 -0.04 6.97 7.13 2em6A12 GLN 29 HE22 0.08 0.00 -0.00 -0.04 7.69 7.73 2em6A12 THR 30 H -0.10 0.45 -0.34 -0.55 8.28 7.74 2em6A12 THR 30 HA -0.06 0.05 0.43 -0.75 4.39 4.05 2em6A12 THR 30 HB -0.14 0.13 0.13 -0.04 4.32 4.39 2em6A12 THR 30 HG23 -0.06 -0.01 -0.02 -0.04 1.22 1.08 2em6A12 HIS 31 H -0.16 0.43 -0.08 -0.55 8.41 8.05 2em6A12 HIS 31 HA -0.05 0.06 0.48 -0.75 4.63 4.36 2em6A12 HIS 31 HB2 0.04 -0.01 0.10 -0.04 3.26 3.34 2em6A12 HIS 31 HB3 -0.42 0.08 0.21 -0.04 3.20 3.02 2em6A12 HIS 31 HD2 0.24 -0.00 -0.14 -0.04 6.97 7.02 2em6A12 HIS 31 HE1 0.16 0.05 -0.04 -0.04 7.75 7.87 2em6A12 GLN 32 H -0.01 0.73 -0.14 -0.55 8.47 8.51 2em6A12 GLN 32 HA 0.03 -0.04 0.32 -0.75 4.36 3.91 2em6A12 GLN 32 HB2 0.02 0.27 0.12 -0.04 2.15 2.52 2em6A12 GLN 32 HB3 0.04 -0.05 0.03 -0.04 2.02 2.00 2em6A12 GLN 32 HG2 0.18 -0.03 -0.04 -0.04 2.40 2.47 2em6A12 GLN 32 HG3 0.09 -0.02 -0.06 -0.04 2.39 2.35 2em6A12 GLN 32 HE21 0.10 -0.01 -0.02 -0.04 6.97 7.00 2em6A12 GLN 32 HE22 0.05 -0.02 0.01 -0.04 7.69 7.69 2em6A12 ARG 33 H -0.13 0.32 -1.02 -0.55 8.46 7.08 2em6A12 ARG 33 HA -0.07 -0.01 0.40 -0.75 4.34 3.90 2em6A12 ARG 33 HB2 -0.10 0.16 0.15 -0.04 1.90 2.07 2em6A12 ARG 33 HB3 -0.07 -0.04 0.04 -0.04 1.80 1.69 2em6A12 ARG 33 HG2 -0.04 -0.08 0.06 -0.04 1.67 1.57 2em6A12 ARG 33 HG3 -0.06 0.10 0.15 -0.04 1.67 1.82 2em6A12 ARG 33 HD2 -0.04 -0.09 0.06 -0.04 3.22 3.11 2em6A12 ARG 33 HD3 -0.05 0.07 0.10 -0.04 3.22 3.30 2em6A12 VAL 34 H -0.38 0.63 -0.18 -0.55 8.24 7.76 2em6A12 VAL 34 HA -0.19 0.08 0.46 -0.75 4.13 3.72 2em6A12 VAL 34 HB -0.27 -0.03 0.13 -0.04 2.12 1.91 2em6A12 VAL 34 HG13 -0.20 0.04 0.09 -0.04 0.97 0.86 2em6A12 VAL 34 HG23 -1.24 0.05 -0.15 -0.04 0.95 -0.43 2em6A12 HIS 35 H -0.26 0.34 -0.50 -0.55 8.41 7.45 2em6A12 HIS 35 HA -0.03 0.18 0.91 -0.75 4.63 4.93 2em6A12 HIS 35 HB2 -0.04 0.02 0.06 -0.04 3.26 3.26 2em6A12 HIS 35 HB3 -0.02 -0.05 0.05 -0.04 3.20 3.15 2em6A12 HIS 35 HD2 -0.08 -0.06 -0.03 -0.04 6.97 6.75 2em6A12 HIS 35 HE1 0.05 0.02 -0.13 -0.04 7.75 7.66 2em6A12 THR 36 H -0.02 0.31 0.17 -0.55 8.28 8.19 2em6A12 THR 36 HA 0.02 -0.10 0.41 -0.75 4.39 3.97 2em6A12 THR 36 HB -0.00 -0.09 0.04 -0.04 4.32 4.23 2em6A12 THR 36 HG23 -0.00 -0.03 -0.16 -0.04 1.22 0.99 2em6A12 GLY 37 H 0.01 -0.03 0.13 -0.55 8.43 7.99 2em6A12 GLY 37 HA2 0.00 -0.08 0.38 -0.51 4.01 3.80 2em6A12 GLY 37 HA3 -0.00 0.06 0.27 -0.51 4.01 3.83 2em6A12 GLU 38 H 0.00 0.06 0.07 -0.55 8.60 8.19 2em6A12 GLU 38 HA 0.01 0.21 0.80 -0.75 4.29 4.55 2em6A12 GLU 38 HB2 0.01 0.16 -0.13 -0.04 2.09 2.08 2em6A12 GLU 38 HB3 0.01 -0.01 -0.03 -0.04 1.99 1.92 2em6A12 GLU 38 HG2 0.00 -0.09 0.07 -0.04 2.34 2.29 2em6A12 GLU 38 HG3 0.00 0.01 0.06 -0.04 2.34 2.38 2em6A12 LYS 39 H 0.00 0.22 0.07 -0.55 8.42 8.16 2em6A12 LYS 39 HA -0.00 0.03 0.40 -0.75 4.32 3.99 2em6A12 LYS 39 HB2 -0.01 0.00 0.05 -0.04 1.87 1.88 2em6A12 LYS 39 HB3 0.00 0.04 0.16 -0.04 1.79 1.95 2em6A12 LYS 39 HG2 -0.00 -0.03 -0.03 -0.04 1.46 1.37 2em6A12 LYS 39 HG3 0.00 0.04 -0.27 -0.04 1.46 1.19 2em6A12 LYS 39 HD2 -0.00 0.00 -0.05 -0.04 1.69 1.60 2em6A12 LYS 39 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.59 2em6A12 LYS 39 HE2 -0.00 0.00 -0.07 -0.04 2.99 2.88 2em6A12 LYS 39 HE3 -0.00 -0.05 -0.18 -0.04 2.99 2.72 2em6A12 PRO 40 HA 0.00 -0.03 0.44 -0.51 4.44 4.34 2em6A12 PRO 40 HB2 0.00 0.16 -0.04 -0.04 2.28 2.36 2em6A12 PRO 40 HB3 0.00 -0.02 0.07 -0.04 2.02 2.04 2em6A12 PRO 40 HG2 0.01 0.05 0.01 -0.04 2.03 2.06 2em6A12 PRO 40 HG3 0.01 0.03 0.05 -0.04 2.03 2.08 2em6A12 PRO 40 HD2 0.01 -0.07 0.12 -0.04 3.68 3.70 2em6A12 PRO 40 HD3 0.00 0.11 0.14 -0.04 3.65 3.87 2em6A12 SER 41 H 0.00 0.05 0.18 -0.55 8.46 8.15 2em6A12 SER 41 HA 0.00 0.05 0.27 -0.75 4.49 4.06 2em6A12 SER 41 HB2 0.00 -0.07 0.11 -0.04 3.95 3.95 2em6A12 SER 41 HB3 0.00 0.04 0.15 -0.04 3.93 4.08 2em6A12 GLY 42 H 0.00 0.05 0.12 -0.55 8.43 8.06 2em6A12 GLY 42 HA2 0.00 -0.03 0.42 -0.51 4.01 3.90 2em6A12 GLY 42 HA3 0.00 0.11 0.48 -0.51 4.01 4.09 2em6A12 PRO 43 HA 0.00 0.18 0.28 -0.51 4.44 4.39 2em6A12 PRO 43 HB2 0.00 0.03 0.05 -0.04 2.28 2.32 2em6A12 PRO 43 HB3 0.00 0.04 0.06 -0.04 2.02 2.09 2em6A12 PRO 43 HG2 0.00 0.02 -0.02 -0.04 2.03 1.99 2em6A12 PRO 43 HG3 0.00 0.03 0.05 -0.04 2.03 2.07 2em6A12 PRO 43 HD2 0.00 0.04 0.21 -0.04 3.68 3.89 2em6A12 PRO 43 HD3 0.00 0.10 0.14 -0.04 3.65 3.85 2em6A12 SER 44 H 0.00 -0.06 -0.84 -0.55 8.46 7.02 2em6A12 SER 44 HA 0.00 0.12 0.58 -0.75 4.49 4.44 2em6A12 SER 44 HB2 0.00 -0.03 0.03 -0.04 3.95 3.91 2em6A12 SER 44 HB3 0.00 -0.03 0.09 -0.04 3.93 3.95 2em6A12 SER 45 H 0.00 0.20 0.04 -0.55 8.46 8.15 2em6A12 SER 45 HA 0.00 0.12 0.57 -0.75 4.49 4.43 2em6A12 SER 45 HB2 0.00 -0.06 -0.07 -0.04 3.95 3.78 2em6A12 SER 45 HB3 0.00 -0.05 -0.03 -0.04 3.93 3.82 2em6A12 GLY 46 H 0.00 0.15 0.03 -0.55 8.43 8.06 2em6A12 GLY 46 HA2 0.00 0.27 0.76 -0.51 4.01 4.53 2em6A12 GLY 46 HA3 0.00 0.09 0.15 -0.51 4.01 3.74