============================================================================= 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. PHE 13 1.000 -9.769 5.259 2.116 -99.200 -91.000 PHE 22 1.000 -3.104 3.009 7.851 -99.200 -91.000 HIS 27 0.900 -7.118 6.446 11.213 -99.200 -91.000 HIS 29 0.900 -4.770 11.501 3.073 -99.200 -91.000 HIS 31 0.900 1.404 4.152 7.913 -99.200 -91.000 HIS 35 0.900 6.415 3.883 5.855 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ythA10 GLY 1 HA2 -0.00 -0.00 0.18 -0.51 4.01 3.67 2ythA10 GLY 1 HA3 -0.00 -0.07 0.20 -0.51 4.01 3.63 2ythA10 SER 2 H -0.00 0.12 0.09 -0.55 8.46 8.12 2ythA10 SER 2 HA -0.00 -0.00 0.34 -0.75 4.49 4.07 2ythA10 SER 2 HB2 -0.00 -0.01 -0.02 -0.04 3.95 3.87 2ythA10 SER 2 HB3 -0.00 0.09 0.05 -0.04 3.93 4.02 2ythA10 SER 3 H -0.00 -0.03 -0.45 -0.55 8.46 7.44 2ythA10 SER 3 HA -0.00 0.18 0.92 -0.75 4.49 4.83 2ythA10 SER 3 HB2 -0.00 -0.08 0.07 -0.04 3.95 3.90 2ythA10 SER 3 HB3 -0.00 0.16 -0.03 -0.04 3.93 4.02 2ythA10 GLY 4 H -0.00 0.18 0.08 -0.55 8.43 8.15 2ythA10 GLY 4 HA2 -0.00 0.03 0.32 -0.51 4.01 3.85 2ythA10 GLY 4 HA3 -0.00 0.10 0.46 -0.51 4.01 4.06 2ythA10 SER 5 H -0.00 0.08 0.07 -0.55 8.46 8.07 2ythA10 SER 5 HA -0.00 -0.00 0.37 -0.75 4.49 4.10 2ythA10 SER 5 HB2 -0.00 0.01 0.13 -0.04 3.95 4.04 2ythA10 SER 5 HB3 -0.00 -0.02 0.08 -0.04 3.93 3.94 2ythA10 SER 6 H -0.00 0.07 0.22 -0.55 8.46 8.20 2ythA10 SER 6 HA -0.01 0.18 0.85 -0.75 4.49 4.76 2ythA10 SER 6 HB2 -0.01 -0.03 0.15 -0.04 3.95 4.02 2ythA10 SER 6 HB3 -0.01 -0.02 0.04 -0.04 3.93 3.90 2ythA10 GLY 7 H -0.01 0.15 0.02 -0.55 8.43 8.05 2ythA10 GLY 7 HA2 -0.01 0.06 0.45 -0.51 4.01 4.00 2ythA10 GLY 7 HA3 -0.01 0.07 0.35 -0.51 4.01 3.91 2ythA10 SER 8 H -0.01 0.27 0.11 -0.55 8.46 8.28 2ythA10 SER 8 HA -0.01 0.07 0.50 -0.75 4.49 4.29 2ythA10 SER 8 HB2 -0.01 0.06 -0.33 -0.04 3.95 3.63 2ythA10 SER 8 HB3 -0.01 -0.00 -0.04 -0.04 3.93 3.83 2ythA10 GLY 9 H -0.02 0.13 0.04 -0.55 8.43 8.03 2ythA10 GLY 9 HA2 -0.02 0.03 0.34 -0.51 4.01 3.84 2ythA10 GLY 9 HA3 -0.02 0.13 0.60 -0.51 4.01 4.21 2ythA10 GLU 10 H -0.02 0.25 0.21 -0.55 8.60 8.49 2ythA10 GLU 10 HA -0.03 0.12 0.39 -0.75 4.29 4.01 2ythA10 GLU 10 HB2 -0.03 0.02 0.12 -0.04 2.09 2.16 2ythA10 GLU 10 HB3 -0.02 0.23 -0.09 -0.04 1.99 2.07 2ythA10 GLU 10 HG2 -0.03 0.01 -0.32 -0.04 2.34 1.95 2ythA10 GLU 10 HG3 -0.03 0.06 -0.14 -0.04 2.34 2.19 2ythA10 LYS 11 H -0.03 0.30 0.13 -0.55 8.42 8.27 2ythA10 LYS 11 HA -0.03 0.17 0.71 -0.75 4.32 4.41 2ythA10 LYS 11 HB2 0.00 -0.06 -0.03 -0.04 1.87 1.74 2ythA10 LYS 11 HB3 0.06 0.09 0.07 -0.04 1.79 1.96 2ythA10 LYS 11 HG2 -0.01 0.11 -0.59 -0.04 1.46 0.93 2ythA10 LYS 11 HG3 -0.00 -0.12 -0.34 -0.04 1.46 0.95 2ythA10 LYS 11 HD2 0.10 0.14 -0.04 -0.04 1.69 1.85 2ythA10 LYS 11 HD3 0.02 0.05 0.14 -0.04 1.68 1.84 2ythA10 LYS 11 HE2 0.01 -0.07 -0.17 -0.04 2.99 2.72 2ythA10 LYS 11 HE3 0.05 -0.04 -0.01 -0.04 2.99 2.95 2ythA10 PRO 12 HA -0.19 0.11 0.44 -0.51 4.44 4.29 2ythA10 PRO 12 HB2 -0.87 0.02 -0.02 -0.04 2.28 1.36 2ythA10 PRO 12 HB3 -0.32 0.04 0.09 -0.04 2.02 1.80 2ythA10 PRO 12 HG2 -0.95 -0.01 0.09 -0.04 2.03 1.12 2ythA10 PRO 12 HG3 -0.32 0.06 0.08 -0.04 2.03 1.81 2ythA10 PRO 12 HD2 -0.05 0.18 0.25 -0.04 3.68 4.01 2ythA10 PRO 12 HD3 -0.11 0.15 0.17 -0.04 3.65 3.82 2ythA10 PHE 13 H -0.18 0.16 -0.09 -0.55 8.34 7.67 2ythA10 PHE 13 HA 0.05 0.16 0.79 -0.75 4.62 4.86 2ythA10 PHE 13 HB2 0.10 0.06 0.08 -0.04 3.15 3.35 2ythA10 PHE 13 HB3 0.01 -0.03 0.00 -0.04 3.06 3.00 2ythA10 PHE 13 HD2 0.03 0.12 -0.15 -0.04 7.28 7.24 2ythA10 PHE 13 HE2 0.01 0.06 -0.05 -0.04 7.38 7.36 2ythA10 PHE 13 HZ 0.00 0.03 -0.02 -0.04 7.32 7.29 2ythA10 GLN 14 H 0.14 0.30 0.15 -0.55 8.47 8.50 2ythA10 GLN 14 HA 0.20 0.17 0.86 -0.75 4.36 4.84 2ythA10 GLN 14 HB2 0.05 -0.02 0.03 -0.04 2.15 2.17 2ythA10 GLN 14 HB3 0.05 -0.04 0.01 -0.04 2.02 2.00 2ythA10 GLN 14 HG2 0.03 0.00 -0.03 -0.04 2.40 2.36 2ythA10 GLN 14 HG3 0.02 0.11 -0.33 -0.04 2.39 2.15 2ythA10 GLN 14 HE21 -0.02 0.28 -0.46 -0.04 6.97 6.74 2ythA10 GLN 14 HE22 -0.02 -0.03 -0.12 -0.04 7.69 7.49 2ythA10 CYS 15 H 0.17 0.04 0.13 -0.55 8.50 8.29 2ythA10 CYS 15 HA 0.18 0.16 0.41 -0.75 4.58 4.58 2ythA10 CYS 15 HB2 0.26 0.09 0.11 -0.04 2.97 3.39 2ythA10 CYS 15 HB3 0.18 -0.27 0.07 -0.04 2.97 2.91 2ythA10 GLU 16 H 0.10 0.06 0.24 -0.55 8.60 8.45 2ythA10 GLU 16 HA 0.04 0.31 0.93 -0.75 4.29 4.82 2ythA10 GLU 16 HB2 0.05 -0.04 0.11 -0.04 2.09 2.16 2ythA10 GLU 16 HB3 0.02 0.06 0.03 -0.04 1.99 2.06 2ythA10 GLU 16 HG2 0.04 0.01 0.02 -0.04 2.34 2.36 2ythA10 GLU 16 HG3 0.04 0.08 0.04 -0.04 2.34 2.45 2ythA10 GLU 17 H 0.00 -0.14 0.19 -0.55 8.60 8.10 2ythA10 GLU 17 HA -0.06 0.27 0.78 -0.75 4.29 4.53 2ythA10 GLU 17 HB2 -0.16 0.03 0.06 -0.04 2.09 1.98 2ythA10 GLU 17 HB3 -0.50 -0.06 0.09 -0.04 1.99 1.48 2ythA10 GLU 17 HG2 -0.27 0.02 -0.12 -0.04 2.34 1.93 2ythA10 GLU 17 HG3 -0.14 0.03 0.09 -0.04 2.34 2.28 2ythA10 CYS 18 H 0.04 -0.27 -0.01 -0.55 8.50 7.71 2ythA10 CYS 18 HA 0.03 0.31 0.77 -0.75 4.58 4.94 2ythA10 CYS 18 HB2 0.14 0.07 0.02 -0.04 2.97 3.17 2ythA10 CYS 18 HB3 0.16 0.07 -0.14 -0.04 2.97 3.02 2ythA10 GLY 19 H 0.07 -0.26 -0.38 -0.55 8.43 7.31 2ythA10 GLY 19 HA2 0.06 0.30 0.22 -0.51 4.01 4.07 2ythA10 GLY 19 HA3 0.03 0.11 0.24 -0.51 4.01 3.87 2ythA10 LYS 20 H 0.09 -0.24 -0.02 -0.55 8.42 7.68 2ythA10 LYS 20 HA -0.10 0.29 0.64 -0.75 4.32 4.40 2ythA10 LYS 20 HB2 -0.06 -0.14 0.01 -0.04 1.87 1.64 2ythA10 LYS 20 HB3 -0.68 0.04 0.04 -0.04 1.79 1.14 2ythA10 LYS 20 HG2 -0.09 0.11 -0.01 -0.04 1.46 1.43 2ythA10 LYS 20 HG3 0.07 -0.02 -0.12 -0.04 1.46 1.34 2ythA10 LYS 20 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.56 2ythA10 LYS 20 HD3 -0.34 0.02 0.02 -0.04 1.68 1.33 2ythA10 LYS 20 HE2 -0.04 0.01 0.00 -0.04 2.99 2.93 2ythA10 LYS 20 HE3 0.07 0.03 -0.03 -0.04 2.99 3.02 2ythA10 ARG 21 H -0.46 0.19 0.13 -0.55 8.46 7.78 2ythA10 ARG 21 HA -0.10 0.26 0.93 -0.75 4.34 4.68 2ythA10 ARG 21 HB2 -0.19 -0.01 0.04 -0.04 1.90 1.70 2ythA10 ARG 21 HB3 -0.10 -0.00 -0.13 -0.04 1.80 1.53 2ythA10 ARG 21 HG2 -0.06 -0.06 -0.11 -0.04 1.67 1.40 2ythA10 ARG 21 HG3 -0.10 0.01 -0.47 -0.04 1.67 1.07 2ythA10 ARG 21 HD2 -0.09 0.00 -0.07 -0.04 3.22 3.03 2ythA10 ARG 21 HD3 -0.07 -0.04 -0.16 -0.04 3.22 2.91 2ythA10 PHE 22 H 0.13 0.45 0.18 -0.55 8.34 8.55 2ythA10 PHE 22 HA -0.02 0.14 0.92 -0.75 4.62 4.91 2ythA10 PHE 22 HB2 0.08 0.16 0.08 -0.04 3.15 3.43 2ythA10 PHE 22 HB3 0.09 -0.16 0.07 -0.04 3.06 3.03 2ythA10 PHE 22 HD2 -0.08 0.07 -0.14 -0.04 7.28 7.09 2ythA10 PHE 22 HE2 -0.24 -0.05 -0.12 -0.04 7.38 6.92 2ythA10 PHE 22 HZ -1.26 0.02 -0.09 -0.04 7.32 5.96 2ythA10 THR 23 H 0.17 0.17 0.16 -0.55 8.28 8.23 2ythA10 THR 23 HA 0.15 0.14 0.52 -0.75 4.39 4.45 2ythA10 THR 23 HB 0.07 0.05 0.11 -0.04 4.32 4.50 2ythA10 THR 23 HG23 0.16 -0.03 0.04 -0.04 1.22 1.34 2ythA10 GLN 24 H 0.34 0.04 -0.22 -0.55 8.47 8.07 2ythA10 GLN 24 HA -0.02 0.28 0.81 -0.75 4.36 4.67 2ythA10 GLN 24 HB2 -0.08 -0.05 -0.02 -0.04 2.15 1.96 2ythA10 GLN 24 HB3 -0.23 -0.14 0.11 -0.04 2.02 1.71 2ythA10 GLN 24 HG2 0.10 0.00 -0.47 -0.04 2.40 2.00 2ythA10 GLN 24 HG3 -0.03 0.02 -0.05 -0.04 2.39 2.29 2ythA10 GLN 24 HE21 0.08 0.11 0.01 -0.04 6.97 7.13 2ythA10 GLN 24 HE22 0.05 -0.02 0.08 -0.04 7.69 7.76 2ythA10 ASN 25 H -0.55 0.20 0.15 -0.55 8.53 7.78 2ythA10 ASN 25 HA -0.88 0.20 0.58 -0.75 4.76 3.91 2ythA10 ASN 25 HB2 -0.74 0.05 0.01 -0.04 2.88 2.17 2ythA10 ASN 25 HB3 -1.33 0.10 0.08 -0.04 2.79 1.60 2ythA10 ASN 25 HD21 -0.23 0.04 -0.09 -0.04 7.03 6.71 2ythA10 ASN 25 HD22 -0.12 0.07 0.04 -0.04 7.74 7.69 2ythA10 SER 26 H -0.41 0.14 0.07 -0.55 8.46 7.72 2ythA10 SER 26 HA -0.23 0.09 0.34 -0.75 4.49 3.94 2ythA10 SER 26 HB2 -0.21 0.04 0.13 -0.04 3.95 3.86 2ythA10 SER 26 HB3 -0.37 0.00 0.01 -0.04 3.93 3.53 2ythA10 HIS 27 H -0.43 0.03 -0.52 -0.55 8.41 6.95 2ythA10 HIS 27 HA -0.17 0.07 0.30 -0.75 4.63 4.07 2ythA10 HIS 27 HB2 -0.19 0.09 -0.05 -0.04 3.26 3.08 2ythA10 HIS 27 HB3 -0.22 0.07 -0.03 -0.04 3.20 2.97 2ythA10 HIS 27 HD2 -0.01 0.04 -0.02 -0.04 6.97 6.94 2ythA10 HIS 27 HE1 0.02 0.05 -0.02 -0.04 7.75 7.76 2ythA10 LEU 28 H -0.44 0.38 -0.37 -0.55 8.37 7.39 2ythA10 LEU 28 HA -0.70 0.03 0.40 -0.75 4.35 3.32 2ythA10 LEU 28 HB2 -0.22 0.02 -0.06 -0.04 1.64 1.34 2ythA10 LEU 28 HB3 -0.34 0.16 0.17 -0.04 1.64 1.59 2ythA10 LEU 28 HG 0.02 0.02 -0.41 -0.04 1.64 1.23 2ythA10 LEU 28 HD13 0.10 -0.02 -0.22 -0.04 0.93 0.75 2ythA10 LEU 28 HD23 0.11 0.01 -0.12 -0.04 0.89 0.85 2ythA10 HIS 29 H -0.42 0.41 -0.03 -0.55 8.41 7.83 2ythA10 HIS 29 HA -0.04 0.04 0.33 -0.75 4.63 4.20 2ythA10 HIS 29 HB2 -0.09 0.05 0.14 -0.04 3.26 3.32 2ythA10 HIS 29 HB3 -0.05 0.02 0.00 -0.04 3.20 3.13 2ythA10 HIS 29 HD2 -0.10 -0.02 -0.04 -0.04 6.97 6.76 2ythA10 HIS 29 HE1 -0.04 0.03 -0.04 -0.04 7.75 7.65 2ythA10 SER 30 H -0.02 0.55 -0.17 -0.55 8.46 8.28 2ythA10 SER 30 HA 0.01 0.07 0.47 -0.75 4.49 4.28 2ythA10 SER 30 HB2 -0.01 0.05 0.04 -0.04 3.95 3.99 2ythA10 SER 30 HB3 -0.00 -0.00 0.01 -0.04 3.93 3.89 2ythA10 HIS 31 H -0.04 0.44 -0.20 -0.55 8.41 8.07 2ythA10 HIS 31 HA -0.06 -0.01 0.38 -0.75 4.63 4.20 2ythA10 HIS 31 HB2 -0.26 0.03 0.16 -0.04 3.26 3.15 2ythA10 HIS 31 HB3 -0.35 0.04 0.26 -0.04 3.20 3.11 2ythA10 HIS 31 HD2 0.16 -0.02 -0.23 -0.04 6.97 6.84 2ythA10 HIS 31 HE1 0.15 0.04 -0.04 -0.04 7.75 7.86 2ythA10 GLN 32 H 0.05 0.55 -0.50 -0.55 8.47 8.02 2ythA10 GLN 32 HA 0.14 -0.07 0.33 -0.75 4.36 4.01 2ythA10 GLN 32 HB2 0.06 0.40 0.13 -0.04 2.15 2.70 2ythA10 GLN 32 HB3 0.06 -0.04 -0.04 -0.04 2.02 1.95 2ythA10 GLN 32 HG2 0.11 -0.07 0.03 -0.04 2.40 2.43 2ythA10 GLN 32 HG3 0.15 -0.04 0.00 -0.04 2.39 2.47 2ythA10 GLN 32 HE21 0.12 -0.07 -0.07 -0.04 6.97 6.91 2ythA10 GLN 32 HE22 0.13 -0.02 -0.07 -0.04 7.69 7.69 2ythA10 ARG 33 H -0.04 0.53 -0.33 -0.55 8.46 8.07 2ythA10 ARG 33 HA -0.02 0.01 0.42 -0.75 4.34 3.99 2ythA10 ARG 33 HB2 -0.05 0.09 0.07 -0.04 1.90 1.97 2ythA10 ARG 33 HB3 -0.03 -0.05 0.11 -0.04 1.80 1.78 2ythA10 ARG 33 HG2 -0.01 0.03 0.15 -0.04 1.67 1.80 2ythA10 ARG 33 HG3 -0.02 -0.04 0.11 -0.04 1.67 1.68 2ythA10 ARG 33 HD2 -0.01 -0.03 0.02 -0.04 3.22 3.17 2ythA10 ARG 33 HD3 -0.01 -0.01 0.05 -0.04 3.22 3.20 2ythA10 VAL 34 H -0.25 0.51 -0.36 -0.55 8.24 7.59 2ythA10 VAL 34 HA -0.18 0.02 0.39 -0.75 4.13 3.60 2ythA10 VAL 34 HB -0.88 0.14 0.10 -0.04 2.12 1.44 2ythA10 VAL 34 HG13 -0.29 -0.02 0.07 -0.04 0.97 0.68 2ythA10 VAL 34 HG23 -0.20 -0.05 0.09 -0.04 0.95 0.75 2ythA10 HIS 35 H -0.14 0.37 -0.77 -0.55 8.41 7.32 2ythA10 HIS 35 HA -0.03 0.19 0.81 -0.75 4.63 4.85 2ythA10 HIS 35 HB2 -0.02 0.11 0.07 -0.04 3.26 3.38 2ythA10 HIS 35 HB3 -0.01 -0.04 0.13 -0.04 3.20 3.24 2ythA10 HIS 35 HD2 -0.01 -0.03 -0.02 -0.04 6.97 6.87 2ythA10 HIS 35 HE1 0.06 0.02 -0.10 -0.04 7.75 7.69 2ythA10 THR 36 H -0.02 0.56 -0.18 -0.55 8.28 8.09 2ythA10 THR 36 HA 0.02 -0.11 0.38 -0.75 4.39 3.92 2ythA10 THR 36 HB -0.00 -0.08 0.01 -0.04 4.32 4.21 2ythA10 THR 36 HG23 -0.01 -0.04 0.14 -0.04 1.22 1.26 2ythA10 GLY 37 H 0.02 0.06 0.13 -0.55 8.43 8.09 2ythA10 GLY 37 HA2 0.01 0.12 0.62 -0.51 4.01 4.25 2ythA10 GLY 37 HA3 0.02 0.09 0.42 -0.51 4.01 4.03 2ythA10 GLU 38 H 0.01 0.16 0.00 -0.55 8.60 8.23 2ythA10 GLU 38 HA 0.01 0.24 0.92 -0.75 4.29 4.70 2ythA10 GLU 38 HB2 0.01 -0.04 -0.01 -0.04 2.09 2.01 2ythA10 GLU 38 HB3 0.00 0.00 0.15 -0.04 1.99 2.11 2ythA10 GLU 38 HG2 0.00 -0.01 0.15 -0.04 2.34 2.44 2ythA10 GLU 38 HG3 0.00 0.04 0.10 -0.04 2.34 2.45 2ythA10 LYS 39 H 0.01 0.26 -0.18 -0.55 8.42 7.95 2ythA10 LYS 39 HA 0.00 0.12 0.67 -0.75 4.32 4.36 2ythA10 LYS 39 HB2 0.00 0.04 0.05 -0.04 1.87 1.92 2ythA10 LYS 39 HB3 0.00 -0.01 -0.18 -0.04 1.79 1.56 2ythA10 LYS 39 HG2 0.00 -0.16 -0.04 -0.04 1.46 1.23 2ythA10 LYS 39 HG3 0.00 0.26 -0.17 -0.04 1.46 1.51 2ythA10 LYS 39 HD2 0.00 0.02 -0.07 -0.04 1.69 1.60 2ythA10 LYS 39 HD3 0.00 -0.10 -0.11 -0.04 1.68 1.43 2ythA10 LYS 39 HE2 0.00 0.10 -0.05 -0.04 2.99 3.00 2ythA10 LYS 39 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.88 2ythA10 PRO 40 HA 0.00 0.09 0.39 -0.51 4.44 4.42 2ythA10 PRO 40 HB2 0.00 -0.13 0.11 -0.04 2.28 2.22 2ythA10 PRO 40 HB3 0.00 0.05 0.12 -0.04 2.02 2.15 2ythA10 PRO 40 HG2 0.00 0.03 -0.03 -0.04 2.03 1.99 2ythA10 PRO 40 HG3 0.00 0.04 0.06 -0.04 2.03 2.10 2ythA10 PRO 40 HD2 0.00 0.13 0.18 -0.04 3.68 3.95 2ythA10 PRO 40 HD3 0.00 0.14 0.14 -0.04 3.65 3.90 2ythA10 SER 41 H 0.00 0.07 0.13 -0.55 8.46 8.12 2ythA10 SER 41 HA 0.00 0.14 0.37 -0.75 4.49 4.25 2ythA10 SER 41 HB2 0.00 0.05 -0.06 -0.04 3.95 3.90 2ythA10 SER 41 HB3 0.00 0.02 0.10 -0.04 3.93 4.01 2ythA10 GLY 42 H 0.00 -0.06 -0.13 -0.55 8.43 7.70 2ythA10 GLY 42 HA2 0.00 -0.05 0.35 -0.51 4.01 3.80 2ythA10 GLY 42 HA3 0.00 0.10 0.24 -0.51 4.01 3.84 2ythA10 PRO 43 HA 0.00 0.15 0.34 -0.51 4.44 4.42 2ythA10 PRO 43 HB2 0.00 0.01 0.01 -0.04 2.28 2.26 2ythA10 PRO 43 HB3 0.00 0.01 0.05 -0.04 2.02 2.04 2ythA10 PRO 43 HG2 0.00 0.02 -0.03 -0.04 2.03 1.99 2ythA10 PRO 43 HG3 0.00 0.02 0.03 -0.04 2.03 2.03 2ythA10 PRO 43 HD2 0.00 0.05 0.17 -0.04 3.68 3.86 2ythA10 PRO 43 HD3 0.00 0.05 0.06 -0.04 3.65 3.72 2ythA10 SER 44 H 0.00 -0.10 -0.64 -0.55 8.46 7.17 2ythA10 SER 44 HA 0.00 -0.04 0.31 -0.75 4.49 4.00 2ythA10 SER 44 HB2 0.00 -0.04 0.08 -0.04 3.95 3.95 2ythA10 SER 44 HB3 0.00 -0.09 0.05 -0.04 3.93 3.85 2ythA10 SER 45 H 0.00 -0.02 0.14 -0.55 8.46 8.03 2ythA10 SER 45 HA 0.00 0.04 0.37 -0.75 4.49 4.14 2ythA10 SER 45 HB2 0.00 -0.04 0.14 -0.04 3.95 4.01 2ythA10 SER 45 HB3 -0.00 -0.02 0.04 -0.04 3.93 3.91 2ythA10 GLY 46 H -0.00 0.03 0.08 -0.55 8.43 8.00 2ythA10 GLY 46 HA2 -0.00 0.29 0.68 -0.51 4.01 4.47 2ythA10 GLY 46 HA3 -0.00 0.06 0.19 -0.51 4.01 3.75