============================================================================= 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. TYR 13 0.840 -8.383 1.182 -4.191 -99.200 -91.000 PHE 22 1.000 -1.728 2.178 1.464 -99.200 -91.000 TYR 29 0.840 -4.879 8.519 -5.680 -99.200 -91.000 HIS 31 0.900 2.753 4.620 1.063 -99.200 -91.000 HIS 32 0.900 3.092 9.626 -5.234 -99.200 -91.000 HIS 35 0.900 6.911 5.638 -1.549 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2em7A12 GLY 1 HA2 -0.00 -0.00 0.15 -0.51 4.01 3.65 2em7A12 GLY 1 HA3 -0.00 -0.09 0.16 -0.51 4.01 3.56 2em7A12 SER 2 H -0.01 0.09 -0.02 -0.55 8.46 7.98 2em7A12 SER 2 HA -0.00 0.23 0.76 -0.75 4.49 4.72 2em7A12 SER 2 HB2 -0.01 0.04 0.11 -0.04 3.95 4.06 2em7A12 SER 2 HB3 -0.01 -0.02 -0.01 -0.04 3.93 3.86 2em7A12 SER 3 H -0.00 0.18 -0.55 -0.55 8.46 7.54 2em7A12 SER 3 HA -0.00 -0.03 0.25 -0.75 4.49 3.95 2em7A12 SER 3 HB2 -0.01 0.26 -0.06 -0.04 3.95 4.11 2em7A12 SER 3 HB3 -0.00 -0.06 0.20 -0.04 3.93 4.03 2em7A12 GLY 4 H -0.01 -0.11 -0.22 -0.55 8.43 7.55 2em7A12 GLY 4 HA2 -0.01 -0.08 0.28 -0.51 4.01 3.70 2em7A12 GLY 4 HA3 -0.01 0.13 0.51 -0.51 4.01 4.13 2em7A12 SER 5 H -0.01 0.01 0.09 -0.55 8.46 8.00 2em7A12 SER 5 HA -0.01 0.04 0.27 -0.75 4.49 4.04 2em7A12 SER 5 HB2 -0.02 0.06 0.01 -0.04 3.95 3.96 2em7A12 SER 5 HB3 -0.01 0.00 0.09 -0.04 3.93 3.97 2em7A12 SER 6 H -0.02 0.13 0.04 -0.55 8.46 8.06 2em7A12 SER 6 HA -0.02 0.27 0.85 -0.75 4.49 4.84 2em7A12 SER 6 HB2 -0.03 0.01 0.19 -0.04 3.95 4.08 2em7A12 SER 6 HB3 -0.02 0.03 0.04 -0.04 3.93 3.94 2em7A12 GLY 7 H -0.02 0.10 -0.52 -0.55 8.43 7.44 2em7A12 GLY 7 HA2 -0.02 -0.09 0.32 -0.51 4.01 3.71 2em7A12 GLY 7 HA3 -0.03 0.30 0.89 -0.51 4.01 4.65 2em7A12 THR 8 H -0.02 0.10 0.09 -0.55 8.28 7.90 2em7A12 THR 8 HA -0.02 0.07 0.40 -0.75 4.39 4.09 2em7A12 THR 8 HB -0.01 -0.07 0.14 -0.04 4.32 4.34 2em7A12 THR 8 HG23 -0.01 0.01 -0.08 -0.04 1.22 1.10 2em7A12 GLY 9 H -0.02 -0.02 -0.03 -0.55 8.43 7.82 2em7A12 GLY 9 HA2 -0.02 0.08 0.48 -0.51 4.01 4.04 2em7A12 GLY 9 HA3 -0.02 -0.00 0.22 -0.51 4.01 3.70 2em7A12 GLU 10 H -0.03 0.10 0.10 -0.55 8.60 8.23 2em7A12 GLU 10 HA -0.04 0.15 0.68 -0.75 4.29 4.32 2em7A12 GLU 10 HB2 -0.03 0.00 0.08 -0.04 2.09 2.10 2em7A12 GLU 10 HB3 -0.04 -0.03 0.13 -0.04 1.99 2.01 2em7A12 GLU 10 HG2 -0.05 0.11 -0.12 -0.04 2.34 2.24 2em7A12 GLU 10 HG3 -0.04 0.01 0.00 -0.04 2.34 2.27 2em7A12 LYS 11 H -0.05 0.19 0.12 -0.55 8.42 8.12 2em7A12 LYS 11 HA -0.04 0.04 0.36 -0.75 4.32 3.93 2em7A12 LYS 11 HB2 -0.06 -0.04 0.08 -0.04 1.87 1.81 2em7A12 LYS 11 HB3 -0.01 0.29 0.20 -0.04 1.79 2.23 2em7A12 LYS 11 HG2 -0.05 0.07 0.07 -0.04 1.46 1.51 2em7A12 LYS 11 HG3 -0.10 -0.01 0.06 -0.04 1.46 1.37 2em7A12 LYS 11 HD2 -0.01 0.01 -0.11 -0.04 1.69 1.54 2em7A12 LYS 11 HD3 -0.03 0.01 -0.09 -0.04 1.68 1.52 2em7A12 LYS 11 HE2 -0.10 0.06 -0.46 -0.04 2.99 2.44 2em7A12 LYS 11 HE3 0.02 -0.18 -0.49 -0.04 2.99 2.31 2em7A12 PRO 12 HA -0.27 0.09 0.45 -0.51 4.44 4.20 2em7A12 PRO 12 HB2 -0.95 -0.02 0.04 -0.04 2.28 1.31 2em7A12 PRO 12 HB3 -0.25 -0.01 0.16 -0.04 2.02 1.88 2em7A12 PRO 12 HG2 0.03 0.12 0.23 -0.04 2.03 2.36 2em7A12 PRO 12 HG3 -0.02 -0.03 0.22 -0.04 2.03 2.16 2em7A12 PRO 12 HD2 0.01 0.29 0.42 -0.04 3.68 4.35 2em7A12 PRO 12 HD3 -0.05 0.09 0.25 -0.04 3.65 3.91 2em7A12 TYR 13 H -0.01 0.32 -0.17 -0.55 8.29 7.88 2em7A12 TYR 13 HA 0.02 0.17 0.74 -0.75 4.56 4.73 2em7A12 TYR 13 HB2 0.14 -0.07 -0.12 -0.04 3.06 2.96 2em7A12 TYR 13 HB3 0.06 -0.05 -0.04 -0.04 2.98 2.91 2em7A12 TYR 13 HD2 0.05 0.01 -0.25 -0.04 7.15 6.92 2em7A12 TYR 13 HE2 0.04 0.03 -0.06 -0.04 6.85 6.82 2em7A12 LYS 14 H 0.11 0.30 0.09 -0.55 8.42 8.37 2em7A12 LYS 14 HA -0.06 -0.03 0.88 -0.75 4.32 4.36 2em7A12 LYS 14 HB2 -0.04 0.10 -0.22 -0.04 1.87 1.67 2em7A12 LYS 14 HB3 -0.01 0.06 -0.06 -0.04 1.79 1.74 2em7A12 LYS 14 HG2 -0.06 -0.09 -0.09 -0.04 1.46 1.19 2em7A12 LYS 14 HG3 -0.11 0.06 -0.17 -0.04 1.46 1.21 2em7A12 LYS 14 HD2 -0.05 0.08 -0.11 -0.04 1.69 1.57 2em7A12 LYS 14 HD3 -0.04 0.03 -0.10 -0.04 1.68 1.53 2em7A12 LYS 14 HE2 -0.02 0.10 -0.17 -0.04 2.99 2.85 2em7A12 LYS 14 HE3 -0.02 0.05 -0.09 -0.04 2.99 2.88 2em7A12 CYS 15 H -0.05 -0.08 0.19 -0.55 8.50 8.00 2em7A12 CYS 15 HA 0.12 0.13 0.47 -0.75 4.58 4.54 2em7A12 CYS 15 HB2 0.19 0.12 0.15 -0.04 2.97 3.39 2em7A12 CYS 15 HB3 0.08 -0.17 0.25 -0.04 2.97 3.08 2em7A12 GLU 16 H 0.01 0.19 0.22 -0.55 8.60 8.47 2em7A12 GLU 16 HA -0.00 0.21 0.59 -0.75 4.29 4.33 2em7A12 GLU 16 HB2 -0.03 -0.04 0.13 -0.04 2.09 2.11 2em7A12 GLU 16 HB3 -0.02 0.05 0.15 -0.04 1.99 2.12 2em7A12 GLU 16 HG2 -0.01 -0.00 0.04 -0.04 2.34 2.32 2em7A12 GLU 16 HG3 -0.01 0.04 0.03 -0.04 2.34 2.35 2em7A12 GLU 17 H 0.02 -0.21 -0.41 -0.55 8.60 7.46 2em7A12 GLU 17 HA -0.07 0.27 0.84 -0.75 4.29 4.57 2em7A12 GLU 17 HB2 -0.19 0.06 0.01 -0.04 2.09 1.92 2em7A12 GLU 17 HB3 -0.17 -0.15 0.06 -0.04 1.99 1.69 2em7A12 GLU 17 HG2 -1.58 0.02 -0.07 -0.04 2.34 0.67 2em7A12 GLU 17 HG3 -0.45 0.03 -0.44 -0.04 2.34 1.43 2em7A12 CYS 18 H 0.09 -0.29 -0.01 -0.55 8.50 7.76 2em7A12 CYS 18 HA 0.05 0.29 0.87 -0.75 4.58 5.04 2em7A12 CYS 18 HB2 0.16 0.08 0.04 -0.04 2.97 3.20 2em7A12 CYS 18 HB3 0.30 0.02 -0.13 -0.04 2.97 3.11 2em7A12 GLY 19 H 0.08 -0.34 0.02 -0.55 8.43 7.64 2em7A12 GLY 19 HA2 -0.02 0.09 0.44 -0.51 4.01 4.00 2em7A12 GLY 19 HA3 -0.01 0.22 0.61 -0.51 4.01 4.32 2em7A12 LYS 20 H -0.15 -0.20 0.18 -0.55 8.42 7.69 2em7A12 LYS 20 HA -0.17 0.31 0.96 -0.75 4.32 4.66 2em7A12 LYS 20 HB2 -0.47 -0.21 0.14 -0.04 1.87 1.28 2em7A12 LYS 20 HB3 -0.60 0.15 0.07 -0.04 1.79 1.37 2em7A12 LYS 20 HG2 -0.12 0.06 0.03 -0.04 1.46 1.39 2em7A12 LYS 20 HG3 -0.06 0.05 -0.31 -0.04 1.46 1.10 2em7A12 LYS 20 HD2 0.09 0.05 -0.07 -0.04 1.69 1.72 2em7A12 LYS 20 HD3 -0.73 -0.10 -0.04 -0.04 1.68 0.77 2em7A12 LYS 20 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 2em7A12 LYS 20 HE3 -0.03 0.04 -0.00 -0.04 2.99 2.96 2em7A12 GLY 21 H -0.88 -0.11 0.17 -0.55 8.43 7.06 2em7A12 GLY 21 HA2 -0.28 0.12 0.62 -0.51 4.01 3.96 2em7A12 GLY 21 HA3 -0.29 0.31 1.00 -0.51 4.01 4.52 2em7A12 PHE 22 H -0.03 0.84 0.40 -0.55 8.34 8.99 2em7A12 PHE 22 HA 0.02 0.17 0.77 -0.75 4.62 4.83 2em7A12 PHE 22 HB2 0.08 0.05 -0.09 -0.04 3.15 3.15 2em7A12 PHE 22 HB3 0.04 -0.15 0.08 -0.04 3.06 2.98 2em7A12 PHE 22 HD2 -0.01 -0.00 -0.09 -0.04 7.28 7.13 2em7A12 PHE 22 HE2 -0.12 -0.00 -0.04 -0.04 7.38 7.17 2em7A12 PHE 22 HZ -0.81 0.05 -0.03 -0.04 7.32 6.48 2em7A12 ILE 23 H 0.25 0.03 0.18 -0.55 8.25 8.16 2em7A12 ILE 23 HA 0.15 0.22 0.96 -0.75 4.18 4.76 2em7A12 ILE 23 HB 0.11 -0.10 0.17 -0.04 1.89 2.02 2em7A12 ILE 23 HG12 0.05 0.07 -0.05 -0.04 1.49 1.53 2em7A12 ILE 23 HG13 0.09 -0.07 -0.10 -0.04 1.21 1.08 2em7A12 ILE 23 HG23 0.07 0.01 -0.01 -0.04 0.93 0.96 2em7A12 ILE 23 HD13 0.05 0.01 0.00 -0.04 0.88 0.90 2em7A12 CYS 24 H 0.14 -0.02 0.16 -0.55 8.50 8.24 2em7A12 CYS 24 HA 0.15 0.22 0.58 -0.75 4.58 4.77 2em7A12 CYS 24 HB2 0.04 -0.02 0.12 -0.04 2.97 3.07 2em7A12 CYS 24 HB3 0.02 -0.15 0.11 -0.04 2.97 2.92 2em7A12 ARG 25 H -0.02 0.15 0.16 -0.55 8.46 8.20 2em7A12 ARG 25 HA -0.65 0.21 0.54 -0.75 4.34 3.69 2em7A12 ARG 25 HB2 -0.06 -0.05 0.18 -0.04 1.90 1.94 2em7A12 ARG 25 HB3 -0.03 0.05 -0.02 -0.04 1.80 1.76 2em7A12 ARG 25 HG2 -0.91 0.06 -0.02 -0.04 1.67 0.76 2em7A12 ARG 25 HG3 -0.01 0.02 0.03 -0.04 1.67 1.67 2em7A12 ARG 25 HD2 0.01 -0.00 -0.00 -0.04 3.22 3.18 2em7A12 ARG 25 HD3 0.09 0.06 0.00 -0.04 3.22 3.33 2em7A12 ARG 26 H -0.02 0.11 0.08 -0.55 8.46 8.07 2em7A12 ARG 26 HA 0.05 0.11 0.34 -0.75 4.34 4.09 2em7A12 ARG 26 HB2 -0.02 0.04 0.13 -0.04 1.90 2.01 2em7A12 ARG 26 HB3 -0.02 -0.04 0.06 -0.04 1.80 1.76 2em7A12 ARG 26 HG2 -0.02 0.02 -0.13 -0.04 1.67 1.50 2em7A12 ARG 26 HG3 -0.03 0.02 0.04 -0.04 1.67 1.65 2em7A12 ARG 26 HD2 -0.03 0.05 -0.01 -0.04 3.22 3.19 2em7A12 ARG 26 HD3 -0.04 0.00 0.02 -0.04 3.22 3.17 2em7A12 ASP 27 H -0.05 0.01 -0.37 -0.55 8.40 7.45 2em7A12 ASP 27 HA -0.13 0.08 0.27 -0.75 4.63 4.10 2em7A12 ASP 27 HB2 -0.05 -0.07 0.03 -0.04 2.71 2.58 2em7A12 ASP 27 HB3 -0.18 0.06 -0.05 -0.04 2.70 2.48 2em7A12 LEU 28 H -0.22 0.24 -0.39 -0.55 8.37 7.45 2em7A12 LEU 28 HA -0.66 -0.03 0.25 -0.75 4.35 3.16 2em7A12 LEU 28 HB2 -0.04 -0.01 0.00 -0.04 1.64 1.56 2em7A12 LEU 28 HB3 -0.30 0.26 0.15 -0.04 1.64 1.70 2em7A12 LEU 28 HG -0.46 0.03 -0.32 -0.04 1.64 0.85 2em7A12 LEU 28 HD13 0.12 -0.03 -0.18 -0.04 0.93 0.80 2em7A12 LEU 28 HD23 -0.27 0.01 -0.06 -0.04 0.89 0.54 2em7A12 TYR 29 H -0.01 0.36 -0.12 -0.55 8.29 7.97 2em7A12 TYR 29 HA 0.00 0.02 0.39 -0.75 4.56 4.22 2em7A12 TYR 29 HB2 -0.06 0.08 0.14 -0.04 3.06 3.18 2em7A12 TYR 29 HB3 -0.01 0.00 0.00 -0.04 2.98 2.94 2em7A12 TYR 29 HD2 -0.07 0.09 -0.04 -0.04 7.15 7.10 2em7A12 TYR 29 HE2 -0.09 -0.02 -0.04 -0.04 6.85 6.66 2em7A12 THR 30 H 0.04 0.70 -0.08 -0.55 8.28 8.39 2em7A12 THR 30 HA 0.03 0.00 0.34 -0.75 4.39 4.00 2em7A12 THR 30 HB -0.08 0.11 0.09 -0.04 4.32 4.41 2em7A12 THR 30 HG23 -0.02 -0.02 -0.01 -0.04 1.22 1.14 2em7A12 HIS 31 H -0.07 0.59 -0.35 -0.55 8.41 8.04 2em7A12 HIS 31 HA -0.05 0.02 0.45 -0.75 4.63 4.30 2em7A12 HIS 31 HB2 -0.27 -0.04 0.06 -0.04 3.26 2.98 2em7A12 HIS 31 HB3 -0.20 0.28 0.16 -0.04 3.20 3.40 2em7A12 HIS 31 HD2 0.31 -0.04 -0.12 -0.04 6.97 7.08 2em7A12 HIS 31 HE1 0.00 0.08 -0.06 -0.04 7.75 7.73 2em7A12 HIS 32 H 0.14 0.52 -0.24 -0.55 8.41 8.29 2em7A12 HIS 32 HA 0.05 -0.03 0.36 -0.75 4.63 4.26 2em7A12 HIS 32 HB2 0.04 -0.05 0.18 -0.04 3.26 3.39 2em7A12 HIS 32 HB3 0.04 0.13 0.07 -0.04 3.20 3.40 2em7A12 HIS 32 HD2 0.06 -0.04 0.06 -0.04 6.97 7.01 2em7A12 HIS 32 HE1 0.03 0.01 -0.01 -0.04 7.75 7.73 2em7A12 MET 33 H -0.03 0.39 -0.79 -0.55 8.47 7.49 2em7A12 MET 33 HA -0.11 0.06 0.48 -0.75 4.52 4.19 2em7A12 MET 33 HB2 -0.05 0.22 0.17 -0.04 2.15 2.45 2em7A12 MET 33 HB3 -0.05 -0.05 0.00 -0.04 2.03 1.89 2em7A12 MET 33 HG2 -0.02 -0.04 0.06 -0.04 2.63 2.59 2em7A12 MET 33 HG3 -0.03 -0.04 0.02 -0.04 2.56 2.46 2em7A12 MET 33 HE3 0.03 -0.03 -0.09 -0.04 2.10 1.98 2em7A12 VAL 34 H -0.20 0.39 -0.04 -0.55 8.24 7.84 2em7A12 VAL 34 HA -0.12 0.04 0.33 -0.75 4.13 3.62 2em7A12 VAL 34 HB -0.18 0.02 0.06 -0.04 2.12 1.97 2em7A12 VAL 34 HG13 -0.06 -0.03 0.04 -0.04 0.97 0.89 2em7A12 VAL 34 HG23 -0.61 -0.02 -0.01 -0.04 0.95 0.28 2em7A12 HIS 35 H -0.16 0.13 -0.95 -0.55 8.41 6.89 2em7A12 HIS 35 HA -0.06 0.18 0.70 -0.75 4.63 4.70 2em7A12 HIS 35 HB2 -0.05 0.12 0.06 -0.04 3.26 3.36 2em7A12 HIS 35 HB3 0.00 -0.01 0.01 -0.04 3.20 3.16 2em7A12 HIS 35 HD2 -0.06 -0.04 -0.12 -0.04 6.97 6.70 2em7A12 HIS 35 HE1 0.09 0.04 -0.12 -0.04 7.75 7.72 2em7A12 THR 36 H -0.11 0.21 -0.10 -0.55 8.28 7.74 2em7A12 THR 36 HA -0.06 0.14 0.79 -0.75 4.39 4.50 2em7A12 THR 36 HB -0.09 -0.06 0.14 -0.04 4.32 4.26 2em7A12 THR 36 HG23 -0.33 0.02 0.01 -0.04 1.22 0.88 2em7A12 GLY 37 H -0.06 0.15 -0.22 -0.55 8.43 7.75 2em7A12 GLY 37 HA2 -0.03 0.15 0.79 -0.51 4.01 4.40 2em7A12 GLY 37 HA3 -0.04 -0.03 0.31 -0.51 4.01 3.74 2em7A12 GLU 38 H -0.02 0.11 0.12 -0.55 8.60 8.26 2em7A12 GLU 38 HA -0.01 0.23 0.94 -0.75 4.29 4.69 2em7A12 GLU 38 HB2 -0.01 0.01 -0.04 -0.04 2.09 2.01 2em7A12 GLU 38 HB3 -0.01 -0.04 0.10 -0.04 1.99 1.99 2em7A12 GLU 38 HG2 -0.01 0.00 -0.23 -0.04 2.34 2.07 2em7A12 GLU 38 HG3 -0.00 0.05 0.01 -0.04 2.34 2.35 2em7A12 LYS 39 H -0.01 0.29 0.15 -0.55 8.42 8.30 2em7A12 LYS 39 HA -0.01 0.09 0.65 -0.75 4.32 4.30 2em7A12 LYS 39 HB2 -0.02 0.04 0.06 -0.04 1.87 1.91 2em7A12 LYS 39 HB3 -0.03 0.00 -0.14 -0.04 1.79 1.58 2em7A12 LYS 39 HG2 -0.07 0.05 -0.06 -0.04 1.46 1.34 2em7A12 LYS 39 HG3 -0.03 -0.04 -0.04 -0.04 1.46 1.31 2em7A12 LYS 39 HD2 -0.01 -0.04 -0.11 -0.04 1.69 1.48 2em7A12 LYS 39 HD3 -0.01 0.06 -0.62 -0.04 1.68 1.08 2em7A12 LYS 39 HE2 0.00 0.03 -0.03 -0.04 2.99 2.94 2em7A12 LYS 39 HE3 -0.01 -0.04 -0.05 -0.04 2.99 2.85 2em7A12 PRO 40 HA 0.00 0.04 0.45 -0.51 4.44 4.42 2em7A12 PRO 40 HB2 0.00 0.06 -0.10 -0.04 2.28 2.21 2em7A12 PRO 40 HB3 0.00 0.01 0.07 -0.04 2.02 2.06 2em7A12 PRO 40 HG2 0.00 0.03 0.04 -0.04 2.03 2.06 2em7A12 PRO 40 HG3 0.00 0.02 0.05 -0.04 2.03 2.06 2em7A12 PRO 40 HD2 -0.01 0.11 0.22 -0.04 3.68 3.96 2em7A12 PRO 40 HD3 -0.00 0.12 0.15 -0.04 3.65 3.87 2em7A12 SER 41 H 0.01 0.11 0.16 -0.55 8.46 8.19 2em7A12 SER 41 HA 0.01 0.16 0.83 -0.75 4.49 4.74 2em7A12 SER 41 HB2 0.02 0.04 0.04 -0.04 3.95 4.00 2em7A12 SER 41 HB3 0.01 -0.05 0.12 -0.04 3.93 3.97 2em7A12 GLY 42 H 0.02 0.17 0.08 -0.55 8.43 8.15 2em7A12 GLY 42 HA2 0.01 0.13 0.56 -0.51 4.01 4.20 2em7A12 GLY 42 HA3 0.01 0.00 0.19 -0.51 4.01 3.70 2em7A12 PRO 43 HA 0.01 0.11 0.43 -0.51 4.44 4.48 2em7A12 PRO 43 HB2 0.00 0.04 -0.01 -0.04 2.28 2.28 2em7A12 PRO 43 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 2em7A12 PRO 43 HG2 0.01 -0.02 0.12 -0.04 2.03 2.09 2em7A12 PRO 43 HG3 0.00 0.05 0.09 -0.04 2.03 2.13 2em7A12 PRO 43 HD2 0.01 0.08 0.18 -0.04 3.68 3.90 2em7A12 PRO 43 HD3 0.01 0.20 0.21 -0.04 3.65 4.02 2em7A12 SER 44 H 0.01 0.11 -0.12 -0.55 8.46 7.91 2em7A12 SER 44 HA 0.01 0.23 0.86 -0.75 4.49 4.83 2em7A12 SER 44 HB2 0.00 -0.06 0.10 -0.04 3.95 3.95 2em7A12 SER 44 HB3 0.00 0.02 0.10 -0.04 3.93 4.01 2em7A12 SER 45 H 0.01 0.39 -0.03 -0.55 8.46 8.28 2em7A12 SER 45 HA 0.00 0.07 0.37 -0.75 4.49 4.18 2em7A12 SER 45 HB2 0.01 -0.13 -0.33 -0.04 3.95 3.46 2em7A12 SER 45 HB3 0.01 0.07 0.04 -0.04 3.93 4.01 2em7A12 GLY 46 H 0.00 0.11 0.05 -0.55 8.43 8.05 2em7A12 GLY 46 HA2 0.02 0.30 0.72 -0.51 4.01 4.54 2em7A12 GLY 46 HA3 -0.00 0.09 0.20 -0.51 4.01 3.79