============================================================================= 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 -10.486 2.260 -0.277 -99.200 -91.000 HIS 16 0.900 3.032 1.446 -7.133 -99.200 -91.000 PHE 22 1.000 -4.364 1.294 4.842 -99.200 -91.000 HIS 27 0.900 -9.916 2.999 7.537 -99.200 -91.000 HIS 31 0.900 -0.084 3.288 4.335 -99.200 -91.000 HIS 35 0.900 4.507 4.711 2.077 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2em5A17 GLY 1 HA2 0.00 -0.14 0.22 -0.51 4.01 3.59 2em5A17 GLY 1 HA3 0.00 -0.01 0.23 -0.51 4.01 3.72 2em5A17 SER 2 H 0.00 0.09 0.03 -0.55 8.46 8.03 2em5A17 SER 2 HA 0.00 0.28 0.81 -0.75 4.49 4.82 2em5A17 SER 2 HB2 0.00 0.04 0.03 -0.04 3.95 3.98 2em5A17 SER 2 HB3 -0.00 -0.06 0.16 -0.04 3.93 3.98 2em5A17 SER 3 H -0.00 0.32 -0.45 -0.55 8.46 7.79 2em5A17 SER 3 HA -0.01 0.13 0.66 -0.75 4.49 4.52 2em5A17 SER 3 HB2 -0.00 -0.01 -0.08 -0.04 3.95 3.81 2em5A17 SER 3 HB3 -0.00 -0.03 0.01 -0.04 3.93 3.86 2em5A17 GLY 4 H -0.01 0.14 -0.03 -0.55 8.43 7.99 2em5A17 GLY 4 HA2 -0.00 0.02 0.34 -0.51 4.01 3.86 2em5A17 GLY 4 HA3 -0.00 0.19 0.69 -0.51 4.01 4.38 2em5A17 SER 5 H -0.01 0.27 -0.10 -0.55 8.46 8.08 2em5A17 SER 5 HA -0.01 0.08 0.65 -0.75 4.49 4.45 2em5A17 SER 5 HB2 -0.01 0.01 0.09 -0.04 3.95 3.99 2em5A17 SER 5 HB3 -0.01 -0.03 0.02 -0.04 3.93 3.87 2em5A17 SER 6 H -0.01 0.18 -0.02 -0.55 8.46 8.06 2em5A17 SER 6 HA -0.02 0.21 0.97 -0.75 4.49 4.90 2em5A17 SER 6 HB2 -0.02 -0.05 -0.05 -0.04 3.95 3.79 2em5A17 SER 6 HB3 -0.02 -0.02 0.21 -0.04 3.93 4.06 2em5A17 GLY 7 H -0.02 0.14 -0.07 -0.55 8.43 7.94 2em5A17 GLY 7 HA2 -0.02 0.08 0.42 -0.51 4.01 3.98 2em5A17 GLY 7 HA3 -0.02 0.01 0.29 -0.51 4.01 3.78 2em5A17 SER 8 H -0.02 0.12 0.14 -0.55 8.46 8.16 2em5A17 SER 8 HA -0.02 0.22 0.95 -0.75 4.49 4.89 2em5A17 SER 8 HB2 -0.02 0.04 -0.01 -0.04 3.95 3.93 2em5A17 SER 8 HB3 -0.02 0.06 0.00 -0.04 3.93 3.93 2em5A17 SER 9 H -0.02 0.26 0.16 -0.55 8.46 8.31 2em5A17 SER 9 HA -0.02 0.19 0.92 -0.75 4.49 4.83 2em5A17 SER 9 HB2 -0.04 0.03 0.00 -0.04 3.95 3.91 2em5A17 SER 9 HB3 -0.03 -0.03 -0.01 -0.04 3.93 3.81 2em5A17 THR 10 H -0.02 0.16 0.06 -0.55 8.28 7.93 2em5A17 THR 10 HA -0.02 0.19 0.53 -0.75 4.39 4.34 2em5A17 THR 10 HB -0.01 0.02 0.17 -0.04 4.32 4.45 2em5A17 THR 10 HG23 -0.01 0.00 -0.01 -0.04 1.22 1.16 2em5A17 LYS 11 H -0.02 0.39 -0.77 -0.55 8.42 7.46 2em5A17 LYS 11 HA -0.03 0.12 0.76 -0.75 4.32 4.42 2em5A17 LYS 11 HB2 -0.03 -0.06 -0.19 -0.04 1.87 1.56 2em5A17 LYS 11 HB3 -0.02 0.07 -0.18 -0.04 1.79 1.62 2em5A17 LYS 11 HG2 0.00 -0.26 -0.34 -0.04 1.46 0.82 2em5A17 LYS 11 HG3 0.04 0.10 -0.12 -0.04 1.46 1.44 2em5A17 LYS 11 HD2 0.09 -0.06 -0.85 -0.04 1.69 0.82 2em5A17 LYS 11 HD3 0.01 0.05 -0.16 -0.04 1.68 1.54 2em5A17 LYS 11 HE2 -0.03 -0.01 -0.23 -0.04 2.99 2.67 2em5A17 LYS 11 HE3 -0.05 0.09 -0.45 -0.04 2.99 2.53 2em5A17 SER 12 H -0.12 0.14 0.12 -0.55 8.46 8.05 2em5A17 SER 12 HA -0.09 0.17 0.57 -0.75 4.49 4.39 2em5A17 SER 12 HB2 -0.21 0.04 0.12 -0.04 3.95 3.86 2em5A17 SER 12 HB3 -0.70 -0.09 0.16 -0.04 3.93 3.26 2em5A17 HIS 13 H -0.55 0.16 0.05 -0.55 8.41 7.52 2em5A17 HIS 13 HA 0.08 0.10 0.42 -0.75 4.63 4.47 2em5A17 HIS 13 HB2 0.20 -0.07 0.13 -0.04 3.26 3.49 2em5A17 HIS 13 HB3 0.09 -0.05 0.02 -0.04 3.20 3.23 2em5A17 HIS 13 HD2 0.10 0.01 -0.89 -0.04 6.97 6.15 2em5A17 HIS 13 HE1 0.01 0.02 0.00 -0.04 7.75 7.74 2em5A17 GLN 14 H 0.10 0.48 0.33 -0.55 8.47 8.84 2em5A17 GLN 14 HA 0.12 0.24 1.02 -0.75 4.36 4.98 2em5A17 GLN 14 HB2 0.03 0.08 -0.09 -0.04 2.15 2.12 2em5A17 GLN 14 HB3 0.04 -0.03 0.04 -0.04 2.02 2.04 2em5A17 GLN 14 HG2 0.02 0.08 -0.10 -0.04 2.40 2.35 2em5A17 GLN 14 HG3 -0.01 -0.11 -0.14 -0.04 2.39 2.09 2em5A17 GLN 14 HE21 -0.03 0.04 -0.07 -0.04 6.97 6.87 2em5A17 GLN 14 HE22 -0.03 -0.02 0.01 -0.04 7.69 7.61 2em5A17 CYS 15 H 0.14 0.55 0.19 -0.55 8.50 8.83 2em5A17 CYS 15 HA 0.19 0.11 0.54 -0.75 4.58 4.67 2em5A17 CYS 15 HB2 0.37 0.10 0.08 -0.04 2.97 3.48 2em5A17 CYS 15 HB3 0.22 -0.39 0.19 -0.04 2.97 2.95 2em5A17 HIS 16 H 0.16 0.11 0.22 -0.55 8.41 8.36 2em5A17 HIS 16 HA 0.01 0.28 0.80 -0.75 4.63 4.96 2em5A17 HIS 16 HB2 0.02 0.05 0.03 -0.04 3.26 3.32 2em5A17 HIS 16 HB3 -0.00 -0.00 0.04 -0.04 3.20 3.19 2em5A17 HIS 16 HD2 0.01 0.00 0.00 -0.04 6.97 6.94 2em5A17 HIS 16 HE1 -0.01 0.01 0.01 -0.04 7.75 7.72 2em5A17 GLU 17 H -0.01 -0.11 0.09 -0.55 8.60 8.02 2em5A17 GLU 17 HA -0.08 0.21 0.53 -0.75 4.29 4.20 2em5A17 GLU 17 HB2 -1.64 -0.10 0.05 -0.04 2.09 0.35 2em5A17 GLU 17 HB3 -0.71 0.14 0.07 -0.04 1.99 1.45 2em5A17 GLU 17 HG2 -0.07 -0.22 0.12 -0.04 2.34 2.13 2em5A17 GLU 17 HG3 -0.12 0.06 0.07 -0.04 2.34 2.31 2em5A17 CYS 18 H -0.06 -0.23 -0.14 -0.55 8.50 7.53 2em5A17 CYS 18 HA 0.00 0.11 0.90 -0.75 4.58 4.84 2em5A17 CYS 18 HB2 0.12 0.06 -0.07 -0.04 2.97 3.04 2em5A17 CYS 18 HB3 0.23 0.12 -0.15 -0.04 2.97 3.12 2em5A17 GLY 19 H 0.06 -0.29 -0.08 -0.55 8.43 7.57 2em5A17 GLY 19 HA2 -0.02 0.39 0.31 -0.51 4.01 4.18 2em5A17 GLY 19 HA3 -0.03 0.25 0.84 -0.51 4.01 4.56 2em5A17 ARG 20 H 0.06 -0.22 0.11 -0.55 8.46 7.87 2em5A17 ARG 20 HA -0.13 0.22 0.55 -0.75 4.34 4.22 2em5A17 ARG 20 HB2 -0.14 -0.12 0.08 -0.04 1.90 1.67 2em5A17 ARG 20 HB3 -0.57 0.04 -0.01 -0.04 1.80 1.22 2em5A17 ARG 20 HG2 -0.14 0.08 -0.01 -0.04 1.67 1.57 2em5A17 ARG 20 HG3 0.03 -0.02 -0.09 -0.04 1.67 1.55 2em5A17 ARG 20 HD2 0.02 -0.02 -0.04 -0.04 3.22 3.13 2em5A17 ARG 20 HD3 -0.30 0.01 -0.03 -0.04 3.22 2.86 2em5A17 GLY 21 H -0.41 0.20 0.15 -0.55 8.43 7.82 2em5A17 GLY 21 HA2 -0.04 0.27 0.92 -0.51 4.01 4.65 2em5A17 GLY 21 HA3 -0.13 0.02 0.22 -0.51 4.01 3.61 2em5A17 PHE 22 H 0.23 0.64 0.17 -0.55 8.34 8.82 2em5A17 PHE 22 HA 0.07 0.19 0.94 -0.75 4.62 5.07 2em5A17 PHE 22 HB2 0.14 0.05 0.07 -0.04 3.15 3.37 2em5A17 PHE 22 HB3 0.20 -0.12 0.12 -0.04 3.06 3.22 2em5A17 PHE 22 HD2 0.00 0.08 -0.09 -0.04 7.28 7.24 2em5A17 PHE 22 HE2 -0.33 -0.01 -0.11 -0.04 7.38 6.89 2em5A17 PHE 22 HZ -0.53 0.02 -0.07 -0.04 7.32 6.70 2em5A17 THR 23 H 0.36 0.13 0.18 -0.55 8.28 8.40 2em5A17 THR 23 HA 0.20 0.14 0.66 -0.75 4.39 4.63 2em5A17 THR 23 HB 0.22 -0.04 0.14 -0.04 4.32 4.60 2em5A17 THR 23 HG23 0.10 0.01 -0.04 -0.04 1.22 1.26 2em5A17 LEU 24 H 0.30 0.03 0.11 -0.55 8.37 8.26 2em5A17 LEU 24 HA -0.08 0.27 0.91 -0.75 4.35 4.70 2em5A17 LEU 24 HB2 -1.17 -0.01 0.09 -0.04 1.64 0.50 2em5A17 LEU 24 HB3 -0.49 -0.08 0.03 -0.04 1.64 1.06 2em5A17 LEU 24 HG -0.02 0.01 -0.13 -0.04 1.64 1.46 2em5A17 LEU 24 HD13 -0.14 0.02 0.00 -0.04 0.93 0.77 2em5A17 LEU 24 HD23 -0.06 0.02 0.05 -0.04 0.89 0.85 2em5A17 LYS 25 H -0.44 0.24 0.15 -0.55 8.42 7.81 2em5A17 LYS 25 HA -0.75 0.11 0.40 -0.75 4.32 3.33 2em5A17 LYS 25 HB2 -0.21 -0.00 0.21 -0.04 1.87 1.83 2em5A17 LYS 25 HB3 -0.17 0.07 0.01 -0.04 1.79 1.66 2em5A17 LYS 25 HG2 -0.13 0.02 0.06 -0.04 1.46 1.37 2em5A17 LYS 25 HG3 -0.03 0.08 0.04 -0.04 1.46 1.52 2em5A17 LYS 25 HD2 -0.11 -0.12 0.04 -0.04 1.69 1.46 2em5A17 LYS 25 HD3 0.24 0.06 -0.01 -0.04 1.68 1.93 2em5A17 LYS 25 HE2 0.03 0.06 -0.01 -0.04 2.99 3.03 2em5A17 LYS 25 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.88 2em5A17 SER 26 H -0.23 0.16 0.01 -0.55 8.46 7.85 2em5A17 SER 26 HA -0.11 0.08 0.28 -0.75 4.49 3.99 2em5A17 SER 26 HB2 -0.21 -0.06 0.01 -0.04 3.95 3.65 2em5A17 SER 26 HB3 -0.06 0.10 -0.03 -0.04 3.93 3.89 2em5A17 HIS 27 H -0.34 -0.02 -0.79 -0.55 8.41 6.71 2em5A17 HIS 27 HA -0.18 0.08 0.35 -0.75 4.63 4.13 2em5A17 HIS 27 HB2 -0.06 0.21 0.17 -0.04 3.26 3.54 2em5A17 HIS 27 HB3 -0.00 0.04 0.03 -0.04 3.20 3.22 2em5A17 HIS 27 HD2 -0.03 0.03 -0.10 -0.04 6.97 6.84 2em5A17 HIS 27 HE1 0.05 0.05 0.03 -0.04 7.75 7.84 2em5A17 LEU 28 H -0.28 0.37 0.10 -0.55 8.37 8.01 2em5A17 LEU 28 HA -1.03 0.03 0.44 -0.75 4.35 3.03 2em5A17 LEU 28 HB2 0.21 0.10 0.03 -0.04 1.64 1.93 2em5A17 LEU 28 HB3 -0.04 0.02 0.16 -0.04 1.64 1.74 2em5A17 LEU 28 HG 0.07 -0.03 -0.45 -0.04 1.64 1.19 2em5A17 LEU 28 HD13 0.29 0.02 -0.39 -0.04 0.93 0.82 2em5A17 LEU 28 HD23 0.16 -0.03 -0.18 -0.04 0.89 0.80 2em5A17 ASN 29 H -0.15 0.63 -0.04 -0.55 8.53 8.43 2em5A17 ASN 29 HA -0.02 0.03 0.29 -0.75 4.76 4.31 2em5A17 ASN 29 HB2 -0.07 -0.06 -0.08 -0.04 2.88 2.63 2em5A17 ASN 29 HB3 -0.08 0.00 -0.14 -0.04 2.79 2.53 2em5A17 ASN 29 HD21 -0.05 -0.05 -0.11 -0.04 7.03 6.78 2em5A17 ASN 29 HD22 -0.03 0.03 -0.07 -0.04 7.74 7.62 2em5A17 GLN 30 H -0.11 0.49 -0.50 -0.55 8.47 7.80 2em5A17 GLN 30 HA -0.05 0.06 0.55 -0.75 4.36 4.17 2em5A17 GLN 30 HB2 -0.05 -0.02 0.12 -0.04 2.15 2.16 2em5A17 GLN 30 HB3 -0.06 0.10 0.10 -0.04 2.02 2.12 2em5A17 GLN 30 HG2 -0.03 -0.02 0.01 -0.04 2.40 2.32 2em5A17 GLN 30 HG3 -0.03 -0.03 0.08 -0.04 2.39 2.37 2em5A17 GLN 30 HE21 -0.01 -0.00 -0.00 -0.04 6.97 6.91 2em5A17 GLN 30 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.62 2em5A17 HIS 31 H -0.12 0.29 -0.28 -0.55 8.41 7.76 2em5A17 HIS 31 HA -0.08 0.07 0.59 -0.75 4.63 4.46 2em5A17 HIS 31 HB2 -0.27 0.01 0.11 -0.04 3.26 3.06 2em5A17 HIS 31 HB3 -0.50 0.05 0.32 -0.04 3.20 3.02 2em5A17 HIS 31 HD2 0.22 -0.00 -0.12 -0.04 6.97 7.03 2em5A17 HIS 31 HE1 0.23 0.04 -0.07 -0.04 7.75 7.92 2em5A17 GLN 32 H 0.05 0.75 0.03 -0.55 8.47 8.75 2em5A17 GLN 32 HA 0.12 -0.05 0.31 -0.75 4.36 3.99 2em5A17 GLN 32 HB2 0.04 0.18 0.04 -0.04 2.15 2.37 2em5A17 GLN 32 HB3 0.06 0.02 -0.00 -0.04 2.02 2.06 2em5A17 GLN 32 HG2 0.19 -0.13 0.06 -0.04 2.40 2.48 2em5A17 GLN 32 HG3 0.19 0.03 -0.03 -0.04 2.39 2.55 2em5A17 GLN 32 HE21 0.13 -0.04 -0.13 -0.04 6.97 6.88 2em5A17 GLN 32 HE22 0.08 0.03 -0.06 -0.04 7.69 7.70 2em5A17 ARG 33 H -0.09 0.19 -1.19 -0.55 8.46 6.81 2em5A17 ARG 33 HA -0.05 0.05 0.37 -0.75 4.34 3.96 2em5A17 ARG 33 HB2 -0.08 0.21 0.10 -0.04 1.90 2.09 2em5A17 ARG 33 HB3 -0.06 -0.09 0.06 -0.04 1.80 1.67 2em5A17 ARG 33 HG2 -0.04 -0.04 0.01 -0.04 1.67 1.56 2em5A17 ARG 33 HG3 -0.05 0.11 0.07 -0.04 1.67 1.76 2em5A17 ARG 33 HD2 -0.03 -0.03 0.05 -0.04 3.22 3.17 2em5A17 ARG 33 HD3 -0.04 0.01 0.06 -0.04 3.22 3.21 2em5A17 ILE 34 H -0.30 0.75 -0.07 -0.55 8.25 8.08 2em5A17 ILE 34 HA -0.19 -0.04 0.48 -0.75 4.18 3.68 2em5A17 ILE 34 HB -0.28 -0.02 0.15 -0.04 1.89 1.70 2em5A17 ILE 34 HG12 -1.12 0.21 -0.02 -0.04 1.49 0.52 2em5A17 ILE 34 HG13 -1.63 0.03 -0.43 -0.04 1.21 -0.86 2em5A17 ILE 34 HG23 -0.20 -0.03 0.13 -0.04 0.93 0.79 2em5A17 ILE 34 HD13 -0.28 -0.03 -0.05 -0.04 0.88 0.47 2em5A17 HIS 35 H -0.19 0.36 -0.85 -0.55 8.41 7.18 2em5A17 HIS 35 HA -0.03 0.26 0.85 -0.75 4.63 4.95 2em5A17 HIS 35 HB2 -0.03 0.08 0.10 -0.04 3.26 3.38 2em5A17 HIS 35 HB3 -0.00 0.00 0.17 -0.04 3.20 3.33 2em5A17 HIS 35 HD2 -0.12 -0.06 -0.03 -0.04 6.97 6.72 2em5A17 HIS 35 HE1 0.05 0.05 -0.19 -0.04 7.75 7.62 2em5A17 THR 36 H -0.04 0.27 -0.12 -0.55 8.28 7.84 2em5A17 THR 36 HA 0.02 0.20 0.93 -0.75 4.39 4.79 2em5A17 THR 36 HB -0.00 -0.03 0.04 -0.04 4.32 4.29 2em5A17 THR 36 HG23 0.02 0.00 -0.23 -0.04 1.22 0.96 2em5A17 GLY 37 H -0.03 0.22 0.25 -0.55 8.43 8.31 2em5A17 GLY 37 HA2 -0.01 0.23 0.92 -0.51 4.01 4.65 2em5A17 GLY 37 HA3 -0.02 -0.03 0.29 -0.51 4.01 3.74 2em5A17 GLU 38 H -0.05 0.04 0.15 -0.55 8.60 8.20 2em5A17 GLU 38 HA -0.03 0.01 0.46 -0.75 4.29 3.97 2em5A17 GLU 38 HB2 -0.07 -0.06 0.16 -0.04 2.09 2.07 2em5A17 GLU 38 HB3 -0.10 0.20 0.27 -0.04 1.99 2.33 2em5A17 GLU 38 HG2 -0.04 -0.00 0.02 -0.04 2.34 2.28 2em5A17 GLU 38 HG3 -0.06 -0.04 0.03 -0.04 2.34 2.24 2em5A17 LYS 39 H -0.01 0.14 0.14 -0.55 8.42 8.13 2em5A17 LYS 39 HA 0.00 0.21 0.89 -0.75 4.32 4.67 2em5A17 LYS 39 HB2 0.00 0.08 -0.07 -0.04 1.87 1.84 2em5A17 LYS 39 HB3 -0.00 -0.02 0.18 -0.04 1.79 1.91 2em5A17 LYS 39 HG2 0.00 -0.01 -0.14 -0.04 1.46 1.28 2em5A17 LYS 39 HG3 0.01 -0.00 -0.05 -0.04 1.46 1.37 2em5A17 LYS 39 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 2em5A17 LYS 39 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 2em5A17 LYS 39 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 2em5A17 LYS 39 HE3 0.01 0.02 -0.04 -0.04 2.99 2.93 2em5A17 PRO 40 HA -0.00 0.10 0.42 -0.51 4.44 4.44 2em5A17 PRO 40 HB2 0.01 -0.10 0.01 -0.04 2.28 2.16 2em5A17 PRO 40 HB3 -0.00 0.03 0.06 -0.04 2.02 2.08 2em5A17 PRO 40 HG2 0.02 -0.10 0.13 -0.04 2.03 2.04 2em5A17 PRO 40 HG3 -0.00 0.08 0.05 -0.04 2.03 2.12 2em5A17 PRO 40 HD2 0.01 0.21 0.21 -0.04 3.68 4.06 2em5A17 PRO 40 HD3 -0.02 0.15 -0.31 -0.04 3.65 3.43 2em5A17 SER 41 H 0.02 0.16 -0.02 -0.55 8.46 8.07 2em5A17 SER 41 HA 0.02 0.01 0.28 -0.75 4.49 4.04 2em5A17 SER 41 HB2 0.01 0.13 -0.36 -0.04 3.95 3.68 2em5A17 SER 41 HB3 0.01 0.01 0.20 -0.04 3.93 4.11 2em5A17 GLY 42 H 0.02 -0.08 -0.33 -0.55 8.43 7.49 2em5A17 GLY 42 HA2 0.01 0.26 0.96 -0.51 4.01 4.73 2em5A17 GLY 42 HA3 0.01 0.04 0.27 -0.51 4.01 3.82 2em5A17 PRO 43 HA 0.01 0.15 0.38 -0.51 4.44 4.47 2em5A17 PRO 43 HB2 0.02 0.04 0.06 -0.04 2.28 2.36 2em5A17 PRO 43 HB3 0.02 0.05 0.10 -0.04 2.02 2.14 2em5A17 PRO 43 HG2 0.03 -0.03 -0.00 -0.04 2.03 1.98 2em5A17 PRO 43 HG3 0.02 0.06 0.05 -0.04 2.03 2.12 2em5A17 PRO 43 HD2 0.02 -0.12 0.13 -0.04 3.68 3.67 2em5A17 PRO 43 HD3 0.01 0.19 0.13 -0.04 3.65 3.94 2em5A17 SER 44 H 0.02 -0.11 -0.84 -0.55 8.46 6.98 2em5A17 SER 44 HA 0.03 -0.04 0.20 -0.75 4.49 3.92 2em5A17 SER 44 HB2 0.01 0.07 -0.25 -0.04 3.95 3.74 2em5A17 SER 44 HB3 0.02 0.06 0.15 -0.04 3.93 4.11 2em5A17 SER 45 H 0.04 -0.19 -0.54 -0.55 8.46 7.21 2em5A17 SER 45 HA 0.03 0.31 0.67 -0.75 4.49 4.74 2em5A17 SER 45 HB2 0.04 -0.04 0.10 -0.04 3.95 4.00 2em5A17 SER 45 HB3 0.03 0.06 -0.01 -0.04 3.93 3.96 2em5A17 GLY 46 H 0.03 0.24 0.05 -0.55 8.43 8.21 2em5A17 GLY 46 HA2 0.06 -0.12 0.21 -0.51 4.01 3.66 2em5A17 GLY 46 HA3 0.03 0.26 0.45 -0.51 4.01 4.23