============================================================================= 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 -9.820 4.879 2.594 -99.200 -91.000 PHE 22 1.000 -3.024 2.624 7.942 -99.200 -91.000 HIS 27 0.900 -7.145 6.860 11.608 -99.200 -91.000 HIS 29 0.900 -3.794 11.495 1.952 -99.200 -91.000 HIS 31 0.900 1.195 4.229 8.152 -99.200 -91.000 HIS 35 0.900 6.203 4.119 5.413 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ythA1 GLY 1 HA2 0.00 -0.04 0.18 -0.51 4.01 3.65 2ythA1 GLY 1 HA3 0.00 -0.07 0.12 -0.51 4.01 3.55 2ythA1 SER 2 H 0.00 0.11 0.06 -0.55 8.46 8.08 2ythA1 SER 2 HA 0.00 -0.03 0.34 -0.75 4.49 4.04 2ythA1 SER 2 HB2 0.00 -0.03 0.13 -0.04 3.95 4.01 2ythA1 SER 2 HB3 0.00 0.12 -0.02 -0.04 3.93 3.99 2ythA1 SER 3 H -0.00 0.01 0.12 -0.55 8.46 8.04 2ythA1 SER 3 HA 0.00 -0.00 0.32 -0.75 4.49 4.06 2ythA1 SER 3 HB2 -0.00 -0.00 0.01 -0.04 3.95 3.91 2ythA1 SER 3 HB3 -0.00 0.00 -0.11 -0.04 3.93 3.78 2ythA1 GLY 4 H 0.00 0.03 0.08 -0.55 8.43 8.00 2ythA1 GLY 4 HA2 0.00 0.23 0.84 -0.51 4.01 4.57 2ythA1 GLY 4 HA3 0.00 0.01 0.33 -0.51 4.01 3.84 2ythA1 SER 5 H 0.00 0.09 0.06 -0.55 8.46 8.07 2ythA1 SER 5 HA 0.01 0.14 0.54 -0.75 4.49 4.43 2ythA1 SER 5 HB2 0.00 -0.04 0.09 -0.04 3.95 3.96 2ythA1 SER 5 HB3 0.01 0.02 -0.22 -0.04 3.93 3.69 2ythA1 SER 6 H 0.00 0.31 0.08 -0.55 8.46 8.31 2ythA1 SER 6 HA -0.00 -0.03 0.32 -0.75 4.49 4.03 2ythA1 SER 6 HB2 -0.00 0.08 0.04 -0.04 3.95 4.03 2ythA1 SER 6 HB3 -0.00 0.03 0.09 -0.04 3.93 4.00 2ythA1 GLY 7 H -0.00 0.12 0.10 -0.55 8.43 8.10 2ythA1 GLY 7 HA2 0.00 0.27 0.74 -0.51 4.01 4.51 2ythA1 GLY 7 HA3 0.00 0.02 0.36 -0.51 4.01 3.88 2ythA1 SER 8 H -0.01 0.16 -0.54 -0.55 8.46 7.53 2ythA1 SER 8 HA -0.01 0.22 0.93 -0.75 4.49 4.88 2ythA1 SER 8 HB2 -0.01 -0.03 0.12 -0.04 3.95 3.99 2ythA1 SER 8 HB3 -0.01 0.04 0.04 -0.04 3.93 3.96 2ythA1 GLY 9 H -0.01 0.24 -0.08 -0.55 8.43 8.03 2ythA1 GLY 9 HA2 -0.02 0.19 0.85 -0.51 4.01 4.52 2ythA1 GLY 9 HA3 -0.02 0.02 0.24 -0.51 4.01 3.73 2ythA1 GLU 10 H -0.02 0.03 0.11 -0.55 8.60 8.17 2ythA1 GLU 10 HA -0.01 0.22 0.82 -0.75 4.29 4.56 2ythA1 GLU 10 HB2 -0.01 0.00 0.04 -0.04 2.09 2.07 2ythA1 GLU 10 HB3 -0.01 -0.08 0.10 -0.04 1.99 1.96 2ythA1 GLU 10 HG2 -0.01 0.02 -0.06 -0.04 2.34 2.25 2ythA1 GLU 10 HG3 -0.01 0.02 -0.00 -0.04 2.34 2.31 2ythA1 LYS 11 H -0.01 -0.06 0.09 -0.55 8.42 7.90 2ythA1 LYS 11 HA 0.03 0.08 0.41 -0.75 4.32 4.08 2ythA1 LYS 11 HB2 0.03 -0.06 0.08 -0.04 1.87 1.89 2ythA1 LYS 11 HB3 0.15 0.23 0.12 -0.04 1.79 2.25 2ythA1 LYS 11 HG2 0.01 -0.09 0.04 -0.04 1.46 1.38 2ythA1 LYS 11 HG3 0.01 -0.08 -0.15 -0.04 1.46 1.20 2ythA1 LYS 11 HD2 0.09 -0.02 -0.16 -0.04 1.69 1.56 2ythA1 LYS 11 HD3 0.08 0.07 0.05 -0.04 1.68 1.83 2ythA1 LYS 11 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.88 2ythA1 LYS 11 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 2ythA1 PRO 12 HA -0.13 0.14 0.41 -0.51 4.44 4.35 2ythA1 PRO 12 HB2 -0.61 -0.01 -0.01 -0.04 2.28 1.61 2ythA1 PRO 12 HB3 -0.23 0.04 0.12 -0.04 2.02 1.91 2ythA1 PRO 12 HG2 -0.92 -0.00 0.13 -0.04 2.03 1.20 2ythA1 PRO 12 HG3 -0.23 0.03 0.12 -0.04 2.03 1.90 2ythA1 PRO 12 HD2 0.10 0.12 0.29 -0.04 3.68 4.14 2ythA1 PRO 12 HD3 -0.03 0.17 0.23 -0.04 3.65 3.97 2ythA1 PHE 13 H 0.01 0.15 -0.12 -0.55 8.34 7.83 2ythA1 PHE 13 HA 0.08 0.10 0.57 -0.75 4.62 4.62 2ythA1 PHE 13 HB2 0.15 0.05 0.01 -0.04 3.15 3.32 2ythA1 PHE 13 HB3 0.13 -0.07 -0.09 -0.04 3.06 2.99 2ythA1 PHE 13 HD2 0.06 0.10 -0.03 -0.04 7.28 7.38 2ythA1 PHE 13 HE2 0.02 0.04 0.06 -0.04 7.38 7.45 2ythA1 PHE 13 HZ 0.01 -0.01 0.03 -0.04 7.32 7.30 2ythA1 GLN 14 H 0.12 0.30 0.16 -0.55 8.47 8.50 2ythA1 GLN 14 HA 0.18 0.30 0.84 -0.75 4.36 4.92 2ythA1 GLN 14 HB2 0.05 -0.01 0.04 -0.04 2.15 2.18 2ythA1 GLN 14 HB3 0.05 0.02 -0.07 -0.04 2.02 1.97 2ythA1 GLN 14 HG2 0.02 0.07 -0.14 -0.04 2.40 2.31 2ythA1 GLN 14 HG3 0.04 0.01 -0.58 -0.04 2.39 1.81 2ythA1 GLN 14 HE21 0.01 0.20 -0.12 -0.04 6.97 7.01 2ythA1 GLN 14 HE22 -0.00 -0.14 -0.42 -0.04 7.69 7.09 2ythA1 CYS 15 H 0.22 0.19 -0.06 -0.55 8.50 8.29 2ythA1 CYS 15 HA 0.17 0.13 0.29 -0.75 4.58 4.41 2ythA1 CYS 15 HB2 0.37 0.10 0.04 -0.04 2.97 3.45 2ythA1 CYS 15 HB3 0.18 -0.29 0.02 -0.04 2.97 2.83 2ythA1 GLU 16 H 0.03 0.02 0.21 -0.55 8.60 8.31 2ythA1 GLU 16 HA 0.01 0.34 0.93 -0.75 4.29 4.81 2ythA1 GLU 16 HB2 -0.00 0.01 0.01 -0.04 2.09 2.07 2ythA1 GLU 16 HB3 -0.04 0.02 0.01 -0.04 1.99 1.94 2ythA1 GLU 16 HG2 -0.01 -0.00 0.01 -0.04 2.34 2.29 2ythA1 GLU 16 HG3 -0.01 0.02 0.09 -0.04 2.34 2.39 2ythA1 GLU 17 H -0.13 -0.12 0.19 -0.55 8.60 7.99 2ythA1 GLU 17 HA -0.11 0.27 0.79 -0.75 4.29 4.49 2ythA1 GLU 17 HB2 -0.31 0.03 0.08 -0.04 2.09 1.85 2ythA1 GLU 17 HB3 -1.02 -0.03 0.06 -0.04 1.99 0.95 2ythA1 GLU 17 HG2 -0.25 0.05 0.02 -0.04 2.34 2.12 2ythA1 GLU 17 HG3 -0.14 0.01 0.08 -0.04 2.34 2.25 2ythA1 CYS 18 H -0.02 -0.24 -0.03 -0.55 8.50 7.66 2ythA1 CYS 18 HA 0.05 0.30 0.72 -0.75 4.58 4.89 2ythA1 CYS 18 HB2 0.17 0.08 0.07 -0.04 2.97 3.24 2ythA1 CYS 18 HB3 0.26 0.07 -0.16 -0.04 2.97 3.09 2ythA1 GLY 19 H 0.05 -0.19 -0.44 -0.55 8.43 7.30 2ythA1 GLY 19 HA2 0.06 0.29 0.08 -0.51 4.01 3.93 2ythA1 GLY 19 HA3 0.03 0.16 0.12 -0.51 4.01 3.81 2ythA1 LYS 20 H 0.15 -0.22 -0.44 -0.55 8.42 7.35 2ythA1 LYS 20 HA -0.09 0.20 0.38 -0.75 4.32 4.06 2ythA1 LYS 20 HB2 0.18 -0.14 -0.01 -0.04 1.87 1.85 2ythA1 LYS 20 HB3 -0.67 0.02 0.07 -0.04 1.79 1.17 2ythA1 LYS 20 HG2 0.07 0.14 -0.05 -0.04 1.46 1.58 2ythA1 LYS 20 HG3 0.18 -0.02 -0.02 -0.04 1.46 1.57 2ythA1 LYS 20 HD2 -0.21 0.00 0.05 -0.04 1.69 1.49 2ythA1 LYS 20 HD3 -0.14 0.03 0.08 -0.04 1.68 1.60 2ythA1 LYS 20 HE2 -0.01 0.00 0.02 -0.04 2.99 2.96 2ythA1 LYS 20 HE3 0.07 0.03 0.00 -0.04 2.99 3.05 2ythA1 ARG 21 H -0.62 0.16 0.17 -0.55 8.46 7.62 2ythA1 ARG 21 HA -0.14 0.36 0.94 -0.75 4.34 4.74 2ythA1 ARG 21 HB2 -0.22 -0.03 0.09 -0.04 1.90 1.70 2ythA1 ARG 21 HB3 -0.12 -0.06 0.03 -0.04 1.80 1.61 2ythA1 ARG 21 HG2 -0.05 -0.03 -0.04 -0.04 1.67 1.51 2ythA1 ARG 21 HG3 -0.10 0.14 -0.48 -0.04 1.67 1.19 2ythA1 ARG 21 HD2 -0.05 0.11 -0.03 -0.04 3.22 3.21 2ythA1 ARG 21 HD3 -0.10 -0.00 -0.00 -0.04 3.22 3.08 2ythA1 PHE 22 H 0.10 0.46 0.19 -0.55 8.34 8.54 2ythA1 PHE 22 HA 0.02 0.09 0.68 -0.75 4.62 4.65 2ythA1 PHE 22 HB2 0.03 0.09 -0.11 -0.04 3.15 3.12 2ythA1 PHE 22 HB3 0.00 -0.14 0.04 -0.04 3.06 2.93 2ythA1 PHE 22 HD2 0.03 0.05 -0.19 -0.04 7.28 7.13 2ythA1 PHE 22 HE2 -0.19 -0.06 -0.14 -0.04 7.38 6.95 2ythA1 PHE 22 HZ -1.30 0.00 -0.08 -0.04 7.32 5.90 2ythA1 THR 23 H 0.08 0.10 0.15 -0.55 8.28 8.07 2ythA1 THR 23 HA 0.10 0.13 0.58 -0.75 4.39 4.45 2ythA1 THR 23 HB -0.03 0.04 0.05 -0.04 4.32 4.35 2ythA1 THR 23 HG23 0.01 0.01 0.04 -0.04 1.22 1.24 2ythA1 GLN 24 H -0.33 0.01 0.09 -0.55 8.47 7.70 2ythA1 GLN 24 HA -0.57 0.28 0.79 -0.75 4.36 4.11 2ythA1 GLN 24 HB2 -0.53 -0.02 0.07 -0.04 2.15 1.62 2ythA1 GLN 24 HB3 -0.31 -0.13 0.12 -0.04 2.02 1.65 2ythA1 GLN 24 HG2 -0.18 0.06 0.04 -0.04 2.40 2.28 2ythA1 GLN 24 HG3 -0.20 0.01 -0.11 -0.04 2.39 2.04 2ythA1 GLN 24 HE21 -0.10 0.00 0.02 -0.04 6.97 6.86 2ythA1 GLN 24 HE22 -0.06 0.05 0.01 -0.04 7.69 7.64 2ythA1 ASN 25 H -0.58 0.19 0.15 -0.55 8.53 7.74 2ythA1 ASN 25 HA -0.37 0.19 0.51 -0.75 4.76 4.34 2ythA1 ASN 25 HB2 -0.11 0.04 -0.02 -0.04 2.88 2.75 2ythA1 ASN 25 HB3 -0.13 0.12 0.07 -0.04 2.79 2.81 2ythA1 ASN 25 HD21 -0.25 0.05 -0.04 -0.04 7.03 6.74 2ythA1 ASN 25 HD22 -0.14 0.08 0.05 -0.04 7.74 7.69 2ythA1 SER 26 H -0.18 0.13 0.04 -0.55 8.46 7.90 2ythA1 SER 26 HA -0.07 0.09 0.30 -0.75 4.49 4.06 2ythA1 SER 26 HB2 -0.06 0.06 0.11 -0.04 3.95 4.02 2ythA1 SER 26 HB3 0.03 -0.06 0.03 -0.04 3.93 3.90 2ythA1 HIS 27 H 0.04 0.01 -0.62 -0.55 8.41 7.29 2ythA1 HIS 27 HA -0.12 0.08 0.33 -0.75 4.63 4.17 2ythA1 HIS 27 HB2 -0.14 0.09 -0.03 -0.04 3.26 3.15 2ythA1 HIS 27 HB3 -0.19 0.07 -0.03 -0.04 3.20 3.00 2ythA1 HIS 27 HD2 -0.07 -0.11 -0.11 -0.04 6.97 6.63 2ythA1 HIS 27 HE1 0.01 0.05 0.02 -0.04 7.75 7.78 2ythA1 LEU 28 H -0.14 0.29 -0.25 -0.55 8.37 7.73 2ythA1 LEU 28 HA -0.63 0.05 0.37 -0.75 4.35 3.38 2ythA1 LEU 28 HB2 -0.01 0.04 -0.08 -0.04 1.64 1.55 2ythA1 LEU 28 HB3 0.06 0.04 0.17 -0.04 1.64 1.87 2ythA1 LEU 28 HG 0.06 0.02 -0.44 -0.04 1.64 1.24 2ythA1 LEU 28 HD13 0.16 -0.02 -0.34 -0.04 0.93 0.69 2ythA1 LEU 28 HD23 0.24 0.00 -0.21 -0.04 0.89 0.87 2ythA1 HIS 29 H 0.20 0.42 -0.03 -0.55 8.41 8.45 2ythA1 HIS 29 HA 0.01 0.04 0.28 -0.75 4.63 4.21 2ythA1 HIS 29 HB2 -0.02 -0.03 0.00 -0.04 3.26 3.17 2ythA1 HIS 29 HB3 -0.01 0.05 -0.08 -0.04 3.20 3.11 2ythA1 HIS 29 HD2 0.03 -0.03 -0.04 -0.04 6.97 6.88 2ythA1 HIS 29 HE1 0.02 0.03 -0.03 -0.04 7.75 7.73 2ythA1 SER 30 H 0.05 0.47 -0.30 -0.55 8.46 8.14 2ythA1 SER 30 HA 0.00 0.06 0.45 -0.75 4.49 4.25 2ythA1 SER 30 HB2 -0.03 0.13 0.10 -0.04 3.95 4.11 2ythA1 SER 30 HB3 -0.04 -0.04 -0.01 -0.04 3.93 3.81 2ythA1 HIS 31 H -0.03 0.39 -0.26 -0.55 8.41 7.97 2ythA1 HIS 31 HA -0.11 -0.03 0.41 -0.75 4.63 4.14 2ythA1 HIS 31 HB2 -0.34 -0.03 0.17 -0.04 3.26 3.02 2ythA1 HIS 31 HB3 -0.43 0.09 0.35 -0.04 3.20 3.17 2ythA1 HIS 31 HD2 0.09 -0.01 -0.20 -0.04 6.97 6.81 2ythA1 HIS 31 HE1 0.18 0.03 -0.01 -0.04 7.75 7.90 2ythA1 GLN 32 H -0.02 0.46 -0.74 -0.55 8.47 7.63 2ythA1 GLN 32 HA 0.04 -0.07 0.33 -0.75 4.36 3.91 2ythA1 GLN 32 HB2 -0.02 0.23 0.04 -0.04 2.15 2.36 2ythA1 GLN 32 HB3 0.02 -0.06 0.06 -0.04 2.02 2.00 2ythA1 GLN 32 HG2 0.08 -0.18 -0.05 -0.04 2.40 2.22 2ythA1 GLN 32 HG3 0.00 0.22 -0.00 -0.04 2.39 2.57 2ythA1 GLN 32 HE21 -0.03 -0.08 -0.11 -0.04 6.97 6.71 2ythA1 GLN 32 HE22 -0.13 0.02 -0.05 -0.04 7.69 7.49 2ythA1 ARG 33 H -0.12 0.62 -0.57 -0.55 8.46 7.85 2ythA1 ARG 33 HA -0.06 0.02 0.38 -0.75 4.34 3.93 2ythA1 ARG 33 HB2 -0.09 0.09 0.12 -0.04 1.90 1.97 2ythA1 ARG 33 HB3 -0.07 -0.06 0.01 -0.04 1.80 1.64 2ythA1 ARG 33 HG2 -0.04 -0.06 0.06 -0.04 1.67 1.59 2ythA1 ARG 33 HG3 -0.04 0.10 0.13 -0.04 1.67 1.82 2ythA1 ARG 33 HD2 -0.05 0.02 0.02 -0.04 3.22 3.18 2ythA1 ARG 33 HD3 -0.04 -0.05 0.02 -0.04 3.22 3.11 2ythA1 VAL 34 H -0.35 0.50 -0.23 -0.55 8.24 7.62 2ythA1 VAL 34 HA -0.20 0.04 0.41 -0.75 4.13 3.63 2ythA1 VAL 34 HB -0.30 -0.03 0.13 -0.04 2.12 1.87 2ythA1 VAL 34 HG13 -0.24 -0.03 0.09 -0.04 0.97 0.75 2ythA1 VAL 34 HG23 -1.21 0.06 -0.12 -0.04 0.95 -0.36 2ythA1 HIS 35 H -0.23 0.41 -0.70 -0.55 8.41 7.35 2ythA1 HIS 35 HA -0.04 0.18 0.87 -0.75 4.63 4.89 2ythA1 HIS 35 HB2 -0.05 0.09 0.09 -0.04 3.26 3.35 2ythA1 HIS 35 HB3 -0.02 -0.04 0.17 -0.04 3.20 3.27 2ythA1 HIS 35 HD2 -0.11 -0.00 0.00 -0.04 6.97 6.82 2ythA1 HIS 35 HE1 0.05 0.04 -0.14 -0.04 7.75 7.66 2ythA1 THR 36 H -0.05 0.40 -0.27 -0.55 8.28 7.81 2ythA1 THR 36 HA -0.00 0.00 0.30 -0.75 4.39 3.94 2ythA1 THR 36 HB -0.01 -0.07 0.01 -0.04 4.32 4.21 2ythA1 THR 36 HG23 -0.03 0.03 0.13 -0.04 1.22 1.30 2ythA1 GLY 37 H 0.00 0.12 0.02 -0.55 8.43 8.01 2ythA1 GLY 37 HA2 0.00 -0.03 0.35 -0.51 4.01 3.82 2ythA1 GLY 37 HA3 0.01 0.23 0.92 -0.51 4.01 4.65 2ythA1 GLU 38 H 0.01 0.36 -0.11 -0.55 8.60 8.32 2ythA1 GLU 38 HA 0.00 -0.04 0.40 -0.75 4.29 3.90 2ythA1 GLU 38 HB2 0.01 0.04 0.14 -0.04 2.09 2.24 2ythA1 GLU 38 HB3 0.00 0.02 0.15 -0.04 1.99 2.13 2ythA1 GLU 38 HG2 -0.00 -0.01 -0.08 -0.04 2.34 2.21 2ythA1 GLU 38 HG3 -0.00 -0.02 0.02 -0.04 2.34 2.31 2ythA1 LYS 39 H 0.00 0.13 0.20 -0.55 8.42 8.20 2ythA1 LYS 39 HA -0.00 0.23 0.87 -0.75 4.32 4.67 2ythA1 LYS 39 HB2 -0.00 0.05 -0.04 -0.04 1.87 1.83 2ythA1 LYS 39 HB3 -0.00 -0.04 0.22 -0.04 1.79 1.93 2ythA1 LYS 39 HG2 -0.00 -0.04 0.02 -0.04 1.46 1.39 2ythA1 LYS 39 HG3 0.00 -0.02 -0.13 -0.04 1.46 1.27 2ythA1 LYS 39 HD2 0.00 -0.02 -0.07 -0.04 1.69 1.56 2ythA1 LYS 39 HD3 -0.00 0.10 -0.01 -0.04 1.68 1.72 2ythA1 LYS 39 HE2 -0.00 0.00 -0.06 -0.04 2.99 2.89 2ythA1 LYS 39 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 2ythA1 PRO 40 HA -0.00 -0.02 0.48 -0.51 4.44 4.39 2ythA1 PRO 40 HB2 -0.00 0.26 0.09 -0.04 2.28 2.59 2ythA1 PRO 40 HB3 -0.00 -0.03 0.06 -0.04 2.02 2.01 2ythA1 PRO 40 HG2 -0.00 0.04 0.09 -0.04 2.03 2.12 2ythA1 PRO 40 HG3 -0.01 0.01 0.01 -0.04 2.03 2.00 2ythA1 PRO 40 HD2 -0.00 0.21 0.04 -0.04 3.68 3.88 2ythA1 PRO 40 HD3 -0.00 0.02 -0.42 -0.04 3.65 3.20 2ythA1 SER 41 H -0.00 0.18 0.29 -0.55 8.46 8.38 2ythA1 SER 41 HA 0.00 0.10 0.41 -0.75 4.49 4.25 2ythA1 SER 41 HB2 0.00 -0.02 0.14 -0.04 3.95 4.03 2ythA1 SER 41 HB3 0.00 0.05 0.15 -0.04 3.93 4.09 2ythA1 GLY 42 H -0.00 -0.04 -0.44 -0.55 8.43 7.40 2ythA1 GLY 42 HA2 0.00 0.21 0.89 -0.51 4.01 4.60 2ythA1 GLY 42 HA3 0.00 -0.02 0.25 -0.51 4.01 3.73 2ythA1 PRO 43 HA 0.00 0.08 0.41 -0.51 4.44 4.42 2ythA1 PRO 43 HB2 0.00 0.10 0.00 -0.04 2.28 2.34 2ythA1 PRO 43 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 2ythA1 PRO 43 HG2 0.00 0.01 -0.02 -0.04 2.03 1.98 2ythA1 PRO 43 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 2ythA1 PRO 43 HD2 0.00 0.06 0.19 -0.04 3.68 3.89 2ythA1 PRO 43 HD3 0.00 0.16 0.17 -0.04 3.65 3.94 2ythA1 SER 44 H -0.00 0.15 0.16 -0.55 8.46 8.22 2ythA1 SER 44 HA -0.00 0.17 0.89 -0.75 4.49 4.80 2ythA1 SER 44 HB2 -0.00 -0.10 0.02 -0.04 3.95 3.82 2ythA1 SER 44 HB3 -0.00 0.08 -0.02 -0.04 3.93 3.94 2ythA1 SER 45 H -0.00 0.08 0.11 -0.55 8.46 8.11 2ythA1 SER 45 HA -0.00 0.19 0.66 -0.75 4.49 4.59 2ythA1 SER 45 HB2 -0.00 -0.08 0.17 -0.04 3.95 4.00 2ythA1 SER 45 HB3 -0.00 0.05 -0.02 -0.04 3.93 3.92 2ythA1 GLY 46 H -0.00 0.03 0.03 -0.55 8.43 7.94 2ythA1 GLY 46 HA2 -0.00 0.30 0.73 -0.51 4.01 4.53 2ythA1 GLY 46 HA3 -0.00 0.05 0.15 -0.51 4.01 3.70