============================================================================= 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 -10.602 2.511 -1.621 -99.200 -91.000 HIS 16 0.900 2.146 1.648 -7.525 -99.200 -91.000 PHE 22 1.000 -3.931 1.335 4.613 -99.200 -91.000 HIS 27 0.900 -9.372 3.241 7.976 -99.200 -91.000 HIS 31 0.900 -0.069 3.400 4.375 -99.200 -91.000 HIS 35 0.900 4.409 4.704 2.056 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2em5A20 GLY 1 HA2 -0.00 -0.03 0.13 -0.51 4.01 3.60 2em5A20 GLY 1 HA3 -0.00 -0.09 0.17 -0.51 4.01 3.59 2em5A20 SER 2 H -0.00 0.08 0.04 -0.55 8.46 8.02 2em5A20 SER 2 HA -0.00 0.06 0.46 -0.75 4.49 4.26 2em5A20 SER 2 HB2 -0.00 -0.01 0.10 -0.04 3.95 4.00 2em5A20 SER 2 HB3 -0.00 -0.01 0.11 -0.04 3.93 3.99 2em5A20 SER 3 H -0.00 0.51 0.30 -0.55 8.46 8.72 2em5A20 SER 3 HA -0.01 -0.06 0.48 -0.75 4.49 4.15 2em5A20 SER 3 HB2 -0.00 0.02 -0.50 -0.04 3.95 3.43 2em5A20 SER 3 HB3 -0.01 0.07 -0.10 -0.04 3.93 3.85 2em5A20 GLY 4 H -0.01 0.06 0.04 -0.55 8.43 7.98 2em5A20 GLY 4 HA2 -0.01 0.22 0.75 -0.51 4.01 4.47 2em5A20 GLY 4 HA3 -0.01 -0.07 0.41 -0.51 4.01 3.83 2em5A20 SER 5 H -0.02 0.07 0.15 -0.55 8.46 8.11 2em5A20 SER 5 HA -0.05 0.20 0.77 -0.75 4.49 4.66 2em5A20 SER 5 HB2 -0.04 0.16 0.09 -0.04 3.95 4.11 2em5A20 SER 5 HB3 -0.05 -0.06 -0.05 -0.04 3.93 3.72 2em5A20 SER 6 H -0.08 0.21 0.19 -0.55 8.46 8.24 2em5A20 SER 6 HA -0.04 0.11 0.67 -0.75 4.49 4.47 2em5A20 SER 6 HB2 -0.03 0.09 -0.23 -0.04 3.95 3.74 2em5A20 SER 6 HB3 -0.04 -0.01 -0.02 -0.04 3.93 3.81 2em5A20 GLY 7 H -0.04 0.19 0.02 -0.55 8.43 8.05 2em5A20 GLY 7 HA2 -0.07 0.23 0.80 -0.51 4.01 4.46 2em5A20 GLY 7 HA3 -0.05 -0.07 0.24 -0.51 4.01 3.61 2em5A20 SER 8 H -0.02 -0.02 0.12 -0.55 8.46 7.99 2em5A20 SER 8 HA -0.01 0.28 0.96 -0.75 4.49 4.97 2em5A20 SER 8 HB2 -0.00 -0.10 0.14 -0.04 3.95 3.95 2em5A20 SER 8 HB3 -0.00 0.05 0.01 -0.04 3.93 3.95 2em5A20 SER 9 H -0.00 -0.09 0.13 -0.55 8.46 7.96 2em5A20 SER 9 HA -0.00 0.28 0.91 -0.75 4.49 4.93 2em5A20 SER 9 HB2 0.01 -0.13 0.19 -0.04 3.95 3.98 2em5A20 SER 9 HB3 0.00 0.05 0.04 -0.04 3.93 3.98 2em5A20 THR 10 H 0.01 0.12 0.23 -0.55 8.28 8.09 2em5A20 THR 10 HA -0.01 0.24 0.72 -0.75 4.39 4.59 2em5A20 THR 10 HB -0.01 0.04 0.06 -0.04 4.32 4.38 2em5A20 THR 10 HG23 -0.01 0.02 -0.15 -0.04 1.22 1.05 2em5A20 LYS 11 H -0.02 0.31 0.13 -0.55 8.42 8.29 2em5A20 LYS 11 HA 0.02 0.06 0.73 -0.75 4.32 4.37 2em5A20 LYS 11 HB2 -0.03 -0.01 -0.28 -0.04 1.87 1.51 2em5A20 LYS 11 HB3 -0.02 0.06 -0.10 -0.04 1.79 1.69 2em5A20 LYS 11 HG2 0.00 0.01 -0.43 -0.04 1.46 1.01 2em5A20 LYS 11 HG3 0.00 -0.12 -0.16 -0.04 1.46 1.14 2em5A20 LYS 11 HD2 -0.01 0.06 -0.20 -0.04 1.69 1.50 2em5A20 LYS 11 HD3 -0.05 -0.01 -0.18 -0.04 1.68 1.40 2em5A20 LYS 11 HE2 -0.02 0.05 -0.20 -0.04 2.99 2.78 2em5A20 LYS 11 HE3 -0.02 -0.02 -0.24 -0.04 2.99 2.67 2em5A20 SER 12 H 0.00 0.12 0.14 -0.55 8.46 8.17 2em5A20 SER 12 HA -0.14 0.23 0.95 -0.75 4.49 4.78 2em5A20 SER 12 HB2 -0.43 0.09 0.13 -0.04 3.95 3.70 2em5A20 SER 12 HB3 -0.37 0.01 0.08 -0.04 3.93 3.60 2em5A20 HIS 13 H 0.04 0.16 0.22 -0.55 8.41 8.29 2em5A20 HIS 13 HA 0.05 0.22 0.99 -0.75 4.63 5.14 2em5A20 HIS 13 HB2 0.13 -0.00 0.04 -0.04 3.26 3.39 2em5A20 HIS 13 HB3 0.08 0.04 0.05 -0.04 3.20 3.32 2em5A20 HIS 13 HD2 0.07 0.22 -0.21 -0.04 6.97 7.00 2em5A20 HIS 13 HE1 0.01 0.03 -0.01 -0.04 7.75 7.74 2em5A20 GLN 14 H 0.12 0.25 0.16 -0.55 8.47 8.46 2em5A20 GLN 14 HA 0.12 0.17 1.06 -0.75 4.36 4.96 2em5A20 GLN 14 HB2 0.03 -0.06 -0.15 -0.04 2.15 1.93 2em5A20 GLN 14 HB3 0.05 -0.01 -0.00 -0.04 2.02 2.01 2em5A20 GLN 14 HG2 0.08 0.22 -0.11 -0.04 2.40 2.54 2em5A20 GLN 14 HG3 0.01 0.12 -0.18 -0.04 2.39 2.30 2em5A20 GLN 14 HE21 0.05 -0.04 0.04 -0.04 6.97 6.97 2em5A20 GLN 14 HE22 0.04 -0.05 -0.01 -0.04 7.69 7.63 2em5A20 CYS 15 H 0.14 0.71 0.19 -0.55 8.50 8.99 2em5A20 CYS 15 HA 0.22 0.16 0.62 -0.75 4.58 4.82 2em5A20 CYS 15 HB2 0.44 0.12 0.09 -0.04 2.97 3.58 2em5A20 CYS 15 HB3 0.24 -0.37 0.18 -0.04 2.97 2.98 2em5A20 HIS 16 H 0.18 0.06 0.23 -0.55 8.41 8.33 2em5A20 HIS 16 HA 0.02 0.30 0.86 -0.75 4.63 5.05 2em5A20 HIS 16 HB2 0.03 0.02 -0.01 -0.04 3.26 3.26 2em5A20 HIS 16 HB3 0.00 0.02 -0.01 -0.04 3.20 3.17 2em5A20 HIS 16 HD2 0.01 0.04 0.06 -0.04 6.97 7.04 2em5A20 HIS 16 HE1 0.00 0.01 -0.01 -0.04 7.75 7.71 2em5A20 GLU 17 H -0.02 -0.15 0.16 -0.55 8.60 8.05 2em5A20 GLU 17 HA -0.22 0.22 0.55 -0.75 4.29 4.09 2em5A20 GLU 17 HB2 -1.51 -0.08 0.08 -0.04 2.09 0.53 2em5A20 GLU 17 HB3 -0.68 0.12 0.06 -0.04 1.99 1.45 2em5A20 GLU 17 HG2 -0.07 -0.19 0.14 -0.04 2.34 2.17 2em5A20 GLU 17 HG3 -0.12 0.04 0.06 -0.04 2.34 2.28 2em5A20 CYS 18 H -0.04 -0.27 -0.05 -0.55 8.50 7.59 2em5A20 CYS 18 HA -0.01 0.34 0.86 -0.75 4.58 5.02 2em5A20 CYS 18 HB2 0.13 0.11 -0.02 -0.04 2.97 3.14 2em5A20 CYS 18 HB3 0.20 0.06 -0.10 -0.04 2.97 3.09 2em5A20 GLY 19 H 0.10 -0.30 -0.11 -0.55 8.43 7.58 2em5A20 GLY 19 HA2 0.07 0.32 0.21 -0.51 4.01 4.10 2em5A20 GLY 19 HA3 0.03 0.26 0.73 -0.51 4.01 4.52 2em5A20 ARG 20 H 0.10 -0.18 0.04 -0.55 8.46 7.86 2em5A20 ARG 20 HA -0.15 0.19 0.47 -0.75 4.34 4.09 2em5A20 ARG 20 HB2 -0.07 -0.12 0.07 -0.04 1.90 1.73 2em5A20 ARG 20 HB3 -0.77 0.06 -0.01 -0.04 1.80 1.03 2em5A20 ARG 20 HG2 -0.14 0.08 0.03 -0.04 1.67 1.59 2em5A20 ARG 20 HG3 0.04 -0.00 -0.07 -0.04 1.67 1.60 2em5A20 ARG 20 HD2 0.12 -0.03 -0.03 -0.04 3.22 3.24 2em5A20 ARG 20 HD3 -0.20 0.00 -0.01 -0.04 3.22 2.97 2em5A20 GLY 21 H -0.48 0.22 0.19 -0.55 8.43 7.82 2em5A20 GLY 21 HA2 -0.14 0.23 1.06 -0.51 4.01 4.66 2em5A20 GLY 21 HA3 -0.19 0.03 0.25 -0.51 4.01 3.58 2em5A20 PHE 22 H 0.10 0.79 0.28 -0.55 8.34 8.96 2em5A20 PHE 22 HA 0.05 0.13 0.95 -0.75 4.62 5.00 2em5A20 PHE 22 HB2 0.10 0.02 0.04 -0.04 3.15 3.27 2em5A20 PHE 22 HB3 0.16 -0.07 0.02 -0.04 3.06 3.12 2em5A20 PHE 22 HD2 -0.03 0.00 -0.14 -0.04 7.28 7.07 2em5A20 PHE 22 HE2 -0.35 -0.01 -0.12 -0.04 7.38 6.86 2em5A20 PHE 22 HZ -1.06 0.04 -0.09 -0.04 7.32 6.17 2em5A20 THR 23 H 0.20 0.20 0.19 -0.55 8.28 8.32 2em5A20 THR 23 HA 0.13 -0.07 0.54 -0.75 4.39 4.23 2em5A20 THR 23 HB 0.16 -0.06 0.19 -0.04 4.32 4.57 2em5A20 THR 23 HG23 0.07 0.01 -0.05 -0.04 1.22 1.22 2em5A20 LEU 24 H 0.30 0.06 0.02 -0.55 8.37 8.19 2em5A20 LEU 24 HA 0.05 0.19 0.68 -0.75 4.35 4.52 2em5A20 LEU 24 HB2 -0.58 -0.04 0.15 -0.04 1.64 1.13 2em5A20 LEU 24 HB3 -0.29 -0.06 0.07 -0.04 1.64 1.32 2em5A20 LEU 24 HG -0.03 0.08 0.01 -0.04 1.64 1.66 2em5A20 LEU 24 HD13 0.18 0.01 0.05 -0.04 0.93 1.12 2em5A20 LEU 24 HD23 -0.21 0.03 0.03 -0.04 0.89 0.69 2em5A20 LYS 25 H -0.09 0.24 0.19 -0.55 8.42 8.21 2em5A20 LYS 25 HA -0.68 0.12 0.35 -0.75 4.32 3.37 2em5A20 LYS 25 HB2 -0.59 0.09 0.13 -0.04 1.87 1.46 2em5A20 LYS 25 HB3 -0.20 -0.02 0.12 -0.04 1.79 1.65 2em5A20 LYS 25 HG2 -0.16 0.06 -0.02 -0.04 1.46 1.29 2em5A20 LYS 25 HG3 -0.21 -0.03 -0.18 -0.04 1.46 1.01 2em5A20 LYS 25 HD2 -0.76 -0.04 0.06 -0.04 1.69 0.91 2em5A20 LYS 25 HD3 -0.27 0.06 0.02 -0.04 1.68 1.44 2em5A20 LYS 25 HE2 -0.03 0.05 0.00 -0.04 2.99 2.96 2em5A20 LYS 25 HE3 -0.07 0.04 -0.01 -0.04 2.99 2.91 2em5A20 SER 26 H -0.17 0.07 -0.21 -0.55 8.46 7.61 2em5A20 SER 26 HA -0.11 0.12 0.37 -0.75 4.49 4.13 2em5A20 SER 26 HB2 -0.22 -0.05 0.04 -0.04 3.95 3.67 2em5A20 SER 26 HB3 -0.10 0.08 -0.01 -0.04 3.93 3.86 2em5A20 HIS 27 H -0.21 0.05 -0.33 -0.55 8.41 7.37 2em5A20 HIS 27 HA -0.13 0.09 0.31 -0.75 4.63 4.14 2em5A20 HIS 27 HB2 0.05 0.14 0.13 -0.04 3.26 3.55 2em5A20 HIS 27 HB3 -0.03 0.05 -0.03 -0.04 3.20 3.15 2em5A20 HIS 27 HD2 -0.01 0.05 -0.03 -0.04 6.97 6.93 2em5A20 HIS 27 HE1 0.05 0.03 0.05 -0.04 7.75 7.84 2em5A20 LEU 28 H -0.07 0.36 -0.17 -0.55 8.37 7.94 2em5A20 LEU 28 HA -1.03 0.01 0.26 -0.75 4.35 2.84 2em5A20 LEU 28 HB2 0.28 0.01 -0.05 -0.04 1.64 1.84 2em5A20 LEU 28 HB3 -0.02 0.12 0.06 -0.04 1.64 1.76 2em5A20 LEU 28 HG 0.06 0.02 -0.40 -0.04 1.64 1.28 2em5A20 LEU 28 HD13 0.34 -0.03 -0.22 -0.04 0.93 0.98 2em5A20 LEU 28 HD23 0.13 0.01 -0.16 -0.04 0.89 0.84 2em5A20 ASN 29 H -0.11 0.45 -0.29 -0.55 8.53 8.03 2em5A20 ASN 29 HA -0.03 0.01 0.42 -0.75 4.76 4.40 2em5A20 ASN 29 HB2 -0.08 0.08 0.13 -0.04 2.88 2.98 2em5A20 ASN 29 HB3 -0.07 0.06 0.15 -0.04 2.79 2.90 2em5A20 ASN 29 HD21 -0.04 0.00 -0.05 -0.04 7.03 6.89 2em5A20 ASN 29 HD22 -0.03 0.01 -0.04 -0.04 7.74 7.64 2em5A20 GLN 30 H -0.08 0.75 0.03 -0.55 8.47 8.62 2em5A20 GLN 30 HA -0.05 0.03 0.39 -0.75 4.36 3.98 2em5A20 GLN 30 HB2 -0.03 -0.05 0.10 -0.04 2.15 2.13 2em5A20 GLN 30 HB3 -0.03 0.08 0.10 -0.04 2.02 2.12 2em5A20 GLN 30 HG2 -0.00 -0.04 0.00 -0.04 2.40 2.32 2em5A20 GLN 30 HG3 -0.03 0.02 -0.09 -0.04 2.39 2.25 2em5A20 GLN 30 HE21 -0.01 -0.01 0.03 -0.04 6.97 6.93 2em5A20 GLN 30 HE22 -0.02 0.01 0.03 -0.04 7.69 7.67 2em5A20 HIS 31 H -0.12 0.23 -0.97 -0.55 8.41 7.01 2em5A20 HIS 31 HA -0.14 0.12 0.70 -0.75 4.63 4.55 2em5A20 HIS 31 HB2 -0.55 -0.03 -0.01 -0.04 3.26 2.64 2em5A20 HIS 31 HB3 -0.66 0.14 0.19 -0.04 3.20 2.83 2em5A20 HIS 31 HD2 0.20 0.02 -0.05 -0.04 6.97 7.10 2em5A20 HIS 31 HE1 0.23 0.05 -0.04 -0.04 7.75 7.95 2em5A20 GLN 32 H -0.05 0.62 0.16 -0.55 8.47 8.66 2em5A20 GLN 32 HA -0.07 -0.06 0.45 -0.75 4.36 3.92 2em5A20 GLN 32 HB2 0.00 0.22 0.23 -0.04 2.15 2.55 2em5A20 GLN 32 HB3 0.03 -0.01 0.11 -0.04 2.02 2.11 2em5A20 GLN 32 HG2 0.18 -0.13 0.13 -0.04 2.40 2.54 2em5A20 GLN 32 HG3 0.18 0.06 0.09 -0.04 2.39 2.68 2em5A20 GLN 32 HE21 0.13 -0.04 -0.04 -0.04 6.97 6.98 2em5A20 GLN 32 HE22 0.07 0.04 -0.01 -0.04 7.69 7.75 2em5A20 ARG 33 H -0.14 0.20 -1.03 -0.55 8.46 6.94 2em5A20 ARG 33 HA -0.07 0.05 0.37 -0.75 4.34 3.94 2em5A20 ARG 33 HB2 -0.09 0.12 -0.04 -0.04 1.90 1.85 2em5A20 ARG 33 HB3 -0.06 -0.02 0.07 -0.04 1.80 1.75 2em5A20 ARG 33 HG2 -0.07 0.06 -0.09 -0.04 1.67 1.53 2em5A20 ARG 33 HG3 -0.05 -0.04 0.03 -0.04 1.67 1.58 2em5A20 ARG 33 HD2 -0.05 -0.16 -0.18 -0.04 3.22 2.79 2em5A20 ARG 33 HD3 -0.04 0.02 -0.08 -0.04 3.22 3.09 2em5A20 ILE 34 H -0.34 0.53 -0.33 -0.55 8.25 7.56 2em5A20 ILE 34 HA -0.16 0.13 0.58 -0.75 4.18 3.97 2em5A20 ILE 34 HB -0.22 -0.01 0.09 -0.04 1.89 1.71 2em5A20 ILE 34 HG12 -1.26 -0.02 0.06 -0.04 1.49 0.23 2em5A20 ILE 34 HG13 -0.94 -0.00 -0.35 -0.04 1.21 -0.13 2em5A20 ILE 34 HG23 -0.21 -0.01 0.08 -0.04 0.93 0.75 2em5A20 ILE 34 HD13 -0.35 -0.01 -0.02 -0.04 0.88 0.46 2em5A20 HIS 35 H -0.34 0.20 -0.15 -0.55 8.41 7.58 2em5A20 HIS 35 HA -0.04 0.16 0.68 -0.75 4.63 4.67 2em5A20 HIS 35 HB2 -0.05 0.07 0.11 -0.04 3.26 3.35 2em5A20 HIS 35 HB3 -0.02 0.03 0.06 -0.04 3.20 3.22 2em5A20 HIS 35 HD2 -0.13 -0.04 0.07 -0.04 6.97 6.82 2em5A20 HIS 35 HE1 0.06 0.07 -0.12 -0.04 7.75 7.71 2em5A20 THR 36 H -0.02 0.38 -0.01 -0.55 8.28 8.09 2em5A20 THR 36 HA 0.02 0.09 0.44 -0.75 4.39 4.19 2em5A20 THR 36 HB -0.00 0.02 0.09 -0.04 4.32 4.38 2em5A20 THR 36 HG23 -0.03 0.03 -0.10 -0.04 1.22 1.08 2em5A20 GLY 37 H -0.03 0.08 -0.56 -0.55 8.43 7.38 2em5A20 GLY 37 HA2 -0.01 -0.01 0.35 -0.51 4.01 3.83 2em5A20 GLY 37 HA3 -0.02 0.00 0.23 -0.51 4.01 3.71 2em5A20 GLU 38 H 0.01 0.12 -0.42 -0.55 8.60 7.76 2em5A20 GLU 38 HA 0.00 0.09 0.61 -0.75 4.29 4.24 2em5A20 GLU 38 HB2 0.02 0.09 -0.00 -0.04 2.09 2.16 2em5A20 GLU 38 HB3 0.01 -0.09 0.07 -0.04 1.99 1.95 2em5A20 GLU 38 HG2 0.01 -0.01 -0.01 -0.04 2.34 2.28 2em5A20 GLU 38 HG3 0.01 -0.00 -0.05 -0.04 2.34 2.26 2em5A20 LYS 39 H 0.01 0.07 0.09 -0.55 8.42 8.03 2em5A20 LYS 39 HA 0.01 0.26 0.77 -0.75 4.32 4.60 2em5A20 LYS 39 HB2 0.00 -0.01 0.08 -0.04 1.87 1.89 2em5A20 LYS 39 HB3 0.00 -0.05 0.16 -0.04 1.79 1.86 2em5A20 LYS 39 HG2 0.00 0.05 -0.01 -0.04 1.46 1.47 2em5A20 LYS 39 HG3 0.00 -0.05 -0.02 -0.04 1.46 1.35 2em5A20 LYS 39 HD2 0.00 -0.09 -0.45 -0.04 1.69 1.10 2em5A20 LYS 39 HD3 0.00 0.15 -0.33 -0.04 1.68 1.46 2em5A20 LYS 39 HE2 0.00 0.04 -0.13 -0.04 2.99 2.86 2em5A20 LYS 39 HE3 0.00 -0.02 -0.06 -0.04 2.99 2.87 2em5A20 PRO 40 HA 0.00 0.01 0.39 -0.51 4.44 4.33 2em5A20 PRO 40 HB2 0.00 -0.02 0.08 -0.04 2.28 2.30 2em5A20 PRO 40 HB3 0.01 0.02 0.05 -0.04 2.02 2.06 2em5A20 PRO 40 HG2 0.01 -0.02 0.16 -0.04 2.03 2.14 2em5A20 PRO 40 HG3 0.01 0.02 0.09 -0.04 2.03 2.12 2em5A20 PRO 40 HD2 0.01 0.04 0.26 -0.04 3.68 3.95 2em5A20 PRO 40 HD3 0.01 0.50 0.17 -0.04 3.65 4.29 2em5A20 SER 41 H -0.00 0.23 0.18 -0.55 8.46 8.32 2em5A20 SER 41 HA -0.00 0.19 0.92 -0.75 4.49 4.84 2em5A20 SER 41 HB2 -0.00 0.04 -0.11 -0.04 3.95 3.84 2em5A20 SER 41 HB3 -0.00 -0.03 0.21 -0.04 3.93 4.07 2em5A20 GLY 42 H -0.01 0.25 0.01 -0.55 8.43 8.14 2em5A20 GLY 42 HA2 -0.01 0.25 0.95 -0.51 4.01 4.69 2em5A20 GLY 42 HA3 -0.02 -0.00 0.30 -0.51 4.01 3.77 2em5A20 PRO 43 HA -0.00 0.10 0.36 -0.51 4.44 4.39 2em5A20 PRO 43 HB2 -0.00 0.01 0.06 -0.04 2.28 2.31 2em5A20 PRO 43 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 2em5A20 PRO 43 HG2 -0.01 0.03 0.00 -0.04 2.03 2.02 2em5A20 PRO 43 HG3 -0.01 0.05 0.07 -0.04 2.03 2.10 2em5A20 PRO 43 HD2 -0.02 0.10 0.22 -0.04 3.68 3.94 2em5A20 PRO 43 HD3 -0.01 0.18 0.19 -0.04 3.65 3.97 2em5A20 SER 44 H -0.01 -0.01 -0.70 -0.55 8.46 7.20 2em5A20 SER 44 HA 0.01 0.04 0.57 -0.75 4.49 4.36 2em5A20 SER 44 HB2 -0.00 -0.03 0.04 -0.04 3.95 3.91 2em5A20 SER 44 HB3 0.00 -0.02 0.10 -0.04 3.93 3.97 2em5A20 SER 45 H 0.01 0.15 0.21 -0.55 8.46 8.29 2em5A20 SER 45 HA 0.01 0.12 0.42 -0.75 4.49 4.29 2em5A20 SER 45 HB2 0.01 0.08 0.12 -0.04 3.95 4.11 2em5A20 SER 45 HB3 0.01 -0.01 0.01 -0.04 3.93 3.90 2em5A20 GLY 46 H 0.01 0.15 0.05 -0.55 8.43 8.10 2em5A20 GLY 46 HA2 0.01 0.02 0.16 -0.51 4.01 3.69 2em5A20 GLY 46 HA3 0.02 0.27 0.73 -0.51 4.01 4.51