============================================================================= 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 -9.449 5.395 2.329 -99.200 -91.000 PHE 22 1.000 -2.944 2.857 7.581 -99.200 -91.000 HIS 27 0.900 -4.871 5.141 11.416 -99.200 -91.000 HIS 29 0.900 -3.993 11.854 2.242 -99.200 -91.000 HIS 31 0.900 1.412 4.060 7.890 -99.200 -91.000 HIS 35 0.900 6.541 4.027 5.687 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ythA15 GLY 1 HA2 -0.00 -0.04 0.14 -0.51 4.01 3.60 2ythA15 GLY 1 HA3 -0.00 -0.07 0.21 -0.51 4.01 3.64 2ythA15 SER 2 H -0.00 0.09 0.09 -0.55 8.46 8.10 2ythA15 SER 2 HA -0.00 0.02 0.34 -0.75 4.49 4.09 2ythA15 SER 2 HB2 -0.00 -0.02 0.16 -0.04 3.95 4.05 2ythA15 SER 2 HB3 -0.00 -0.04 0.01 -0.04 3.93 3.85 2ythA15 SER 3 H -0.00 -0.05 -0.38 -0.55 8.46 7.48 2ythA15 SER 3 HA -0.00 0.09 0.51 -0.75 4.49 4.33 2ythA15 SER 3 HB2 -0.00 0.08 0.00 -0.04 3.95 3.98 2ythA15 SER 3 HB3 -0.00 -0.02 -0.00 -0.04 3.93 3.86 2ythA15 GLY 4 H -0.00 0.02 0.14 -0.55 8.43 8.04 2ythA15 GLY 4 HA2 -0.00 0.09 0.30 -0.51 4.01 3.89 2ythA15 GLY 4 HA3 -0.00 0.14 0.41 -0.51 4.01 4.05 2ythA15 SER 5 H -0.00 0.17 0.12 -0.55 8.46 8.21 2ythA15 SER 5 HA -0.00 0.06 0.35 -0.75 4.49 4.15 2ythA15 SER 5 HB2 -0.00 0.03 0.04 -0.04 3.95 3.97 2ythA15 SER 5 HB3 -0.00 0.05 0.14 -0.04 3.93 4.08 2ythA15 SER 6 H -0.00 -0.05 -0.23 -0.55 8.46 7.63 2ythA15 SER 6 HA -0.01 0.04 0.64 -0.75 4.49 4.41 2ythA15 SER 6 HB2 -0.00 -0.00 0.06 -0.04 3.95 3.96 2ythA15 SER 6 HB3 -0.01 -0.04 0.11 -0.04 3.93 3.95 2ythA15 GLY 7 H -0.01 0.04 0.20 -0.55 8.43 8.12 2ythA15 GLY 7 HA2 -0.01 0.07 0.36 -0.51 4.01 3.93 2ythA15 GLY 7 HA3 -0.01 0.13 0.36 -0.51 4.01 3.98 2ythA15 SER 8 H -0.01 0.23 0.15 -0.55 8.46 8.28 2ythA15 SER 8 HA -0.01 0.03 0.35 -0.75 4.49 4.11 2ythA15 SER 8 HB2 -0.01 -0.05 0.15 -0.04 3.95 4.00 2ythA15 SER 8 HB3 -0.02 0.00 0.05 -0.04 3.93 3.93 2ythA15 GLY 9 H -0.01 -0.06 -0.29 -0.55 8.43 7.52 2ythA15 GLY 9 HA2 -0.02 0.13 0.80 -0.51 4.01 4.40 2ythA15 GLY 9 HA3 -0.02 0.01 0.26 -0.51 4.01 3.74 2ythA15 GLU 10 H -0.01 0.11 0.05 -0.55 8.60 8.20 2ythA15 GLU 10 HA -0.00 0.22 0.77 -0.75 4.29 4.53 2ythA15 GLU 10 HB2 -0.00 0.10 -0.13 -0.04 2.09 2.01 2ythA15 GLU 10 HB3 0.00 -0.05 0.14 -0.04 1.99 2.04 2ythA15 GLU 10 HG2 0.00 -0.04 0.05 -0.04 2.34 2.31 2ythA15 GLU 10 HG3 0.00 -0.03 0.10 -0.04 2.34 2.37 2ythA15 LYS 11 H 0.00 0.21 -0.11 -0.55 8.42 7.96 2ythA15 LYS 11 HA 0.05 0.21 0.89 -0.75 4.32 4.71 2ythA15 LYS 11 HB2 0.02 -0.10 0.01 -0.04 1.87 1.76 2ythA15 LYS 11 HB3 0.13 0.20 0.02 -0.04 1.79 2.10 2ythA15 LYS 11 HG2 0.10 0.04 -0.24 -0.04 1.46 1.33 2ythA15 LYS 11 HG3 0.04 0.12 -0.38 -0.04 1.46 1.19 2ythA15 LYS 11 HD2 -0.02 -0.10 -0.46 -0.04 1.69 1.07 2ythA15 LYS 11 HD3 0.02 -0.06 -0.29 -0.04 1.68 1.32 2ythA15 LYS 11 HE2 -0.03 -0.13 -0.14 -0.04 2.99 2.64 2ythA15 LYS 11 HE3 -0.08 0.04 -0.15 -0.04 2.99 2.76 2ythA15 PRO 12 HA -0.09 0.10 0.41 -0.51 4.44 4.35 2ythA15 PRO 12 HB2 -0.52 0.01 -0.00 -0.04 2.28 1.73 2ythA15 PRO 12 HB3 -0.18 0.03 0.09 -0.04 2.02 1.93 2ythA15 PRO 12 HG2 -0.30 -0.07 0.18 -0.04 2.03 1.81 2ythA15 PRO 12 HG3 -0.11 0.05 0.12 -0.04 2.03 2.05 2ythA15 PRO 12 HD2 0.13 0.17 0.31 -0.04 3.68 4.26 2ythA15 PRO 12 HD3 0.01 0.17 0.17 -0.04 3.65 3.96 2ythA15 PHE 13 H 0.04 0.14 0.02 -0.55 8.34 7.99 2ythA15 PHE 13 HA 0.07 0.05 0.46 -0.75 4.62 4.45 2ythA15 PHE 13 HB2 0.15 0.06 -0.06 -0.04 3.15 3.26 2ythA15 PHE 13 HB3 0.09 -0.03 -0.09 -0.04 3.06 2.98 2ythA15 PHE 13 HD2 0.05 0.12 -0.01 -0.04 7.28 7.39 2ythA15 PHE 13 HE2 0.01 0.07 0.05 -0.04 7.38 7.47 2ythA15 PHE 13 HZ -0.00 0.01 0.05 -0.04 7.32 7.34 2ythA15 GLN 14 H 0.18 0.20 0.21 -0.55 8.47 8.52 2ythA15 GLN 14 HA 0.24 0.20 0.63 -0.75 4.36 4.68 2ythA15 GLN 14 HB2 0.07 -0.04 0.03 -0.04 2.15 2.17 2ythA15 GLN 14 HB3 0.08 -0.02 -0.01 -0.04 2.02 2.03 2ythA15 GLN 14 HG2 0.07 0.09 -0.02 -0.04 2.40 2.49 2ythA15 GLN 14 HG3 0.05 0.10 -0.42 -0.04 2.39 2.08 2ythA15 GLN 14 HE21 0.01 0.38 -0.17 -0.04 6.97 7.15 2ythA15 GLN 14 HE22 0.00 -0.12 -0.01 -0.04 7.69 7.52 2ythA15 CYS 15 H 0.22 0.20 -0.02 -0.55 8.50 8.35 2ythA15 CYS 15 HA 0.18 0.16 0.41 -0.75 4.58 4.58 2ythA15 CYS 15 HB2 0.35 0.10 0.05 -0.04 2.97 3.43 2ythA15 CYS 15 HB3 0.21 -0.23 0.01 -0.04 2.97 2.92 2ythA15 GLU 16 H 0.09 0.02 0.23 -0.55 8.60 8.39 2ythA15 GLU 16 HA 0.03 0.32 0.95 -0.75 4.29 4.84 2ythA15 GLU 16 HB2 0.03 0.01 0.01 -0.04 2.09 2.11 2ythA15 GLU 16 HB3 -0.00 0.03 0.02 -0.04 1.99 2.01 2ythA15 GLU 16 HG2 0.01 0.02 0.11 -0.04 2.34 2.43 2ythA15 GLU 16 HG3 0.02 0.04 0.04 -0.04 2.34 2.40 2ythA15 GLU 17 H -0.03 -0.11 0.21 -0.55 8.60 8.13 2ythA15 GLU 17 HA -0.07 0.27 0.78 -0.75 4.29 4.51 2ythA15 GLU 17 HB2 -0.60 -0.05 0.09 -0.04 2.09 1.49 2ythA15 GLU 17 HB3 -0.30 0.08 0.10 -0.04 1.99 1.83 2ythA15 GLU 17 HG2 -0.12 0.07 0.02 -0.04 2.34 2.27 2ythA15 GLU 17 HG3 -0.12 -0.14 0.00 -0.04 2.34 2.04 2ythA15 CYS 18 H 0.06 -0.22 -0.01 -0.55 8.50 7.77 2ythA15 CYS 18 HA 0.05 0.31 0.73 -0.75 4.58 4.91 2ythA15 CYS 18 HB2 0.15 0.08 0.07 -0.04 2.97 3.23 2ythA15 CYS 18 HB3 0.20 0.06 -0.16 -0.04 2.97 3.03 2ythA15 GLY 19 H 0.07 -0.12 -0.43 -0.55 8.43 7.40 2ythA15 GLY 19 HA2 0.08 0.29 0.15 -0.51 4.01 4.01 2ythA15 GLY 19 HA3 0.04 0.10 0.22 -0.51 4.01 3.86 2ythA15 LYS 20 H 0.16 -0.22 -0.30 -0.55 8.42 7.50 2ythA15 LYS 20 HA -0.09 0.23 0.43 -0.75 4.32 4.13 2ythA15 LYS 20 HB2 0.15 -0.15 -0.01 -0.04 1.87 1.82 2ythA15 LYS 20 HB3 -0.67 0.03 0.07 -0.04 1.79 1.18 2ythA15 LYS 20 HG2 0.04 0.13 -0.07 -0.04 1.46 1.52 2ythA15 LYS 20 HG3 0.06 -0.02 -0.03 -0.04 1.46 1.43 2ythA15 LYS 20 HD2 -0.26 -0.01 0.09 -0.04 1.69 1.47 2ythA15 LYS 20 HD3 -0.06 0.04 0.01 -0.04 1.68 1.63 2ythA15 LYS 20 HE2 -0.58 -0.03 0.01 -0.04 2.99 2.35 2ythA15 LYS 20 HE3 -0.34 0.03 0.05 -0.04 2.99 2.68 2ythA15 ARG 21 H -0.67 0.18 0.16 -0.55 8.46 7.58 2ythA15 ARG 21 HA -0.07 0.42 0.93 -0.75 4.34 4.86 2ythA15 ARG 21 HB2 -0.23 -0.04 0.06 -0.04 1.90 1.65 2ythA15 ARG 21 HB3 -0.11 -0.03 -0.02 -0.04 1.80 1.59 2ythA15 ARG 21 HG2 -0.03 0.06 -0.02 -0.04 1.67 1.63 2ythA15 ARG 21 HG3 -0.07 0.16 -0.50 -0.04 1.67 1.22 2ythA15 ARG 21 HD2 -0.09 -0.01 -0.04 -0.04 3.22 3.03 2ythA15 ARG 21 HD3 -0.05 -0.17 0.02 -0.04 3.22 2.98 2ythA15 PHE 22 H 0.17 0.56 0.14 -0.55 8.34 8.67 2ythA15 PHE 22 HA 0.03 0.12 0.65 -0.75 4.62 4.67 2ythA15 PHE 22 HB2 0.01 0.00 -0.24 -0.04 3.15 2.88 2ythA15 PHE 22 HB3 0.04 -0.10 0.00 -0.04 3.06 2.97 2ythA15 PHE 22 HD2 -0.54 0.04 -0.32 -0.04 7.28 6.42 2ythA15 PHE 22 HE2 -0.45 -0.06 -0.19 -0.04 7.38 6.64 2ythA15 PHE 22 HZ -1.74 -0.00 -0.10 -0.04 7.32 5.43 2ythA15 THR 23 H 0.24 0.11 0.14 -0.55 8.28 8.22 2ythA15 THR 23 HA 0.18 0.20 0.72 -0.75 4.39 4.74 2ythA15 THR 23 HB 0.08 -0.07 0.15 -0.04 4.32 4.44 2ythA15 THR 23 HG23 0.07 0.02 -0.03 -0.04 1.22 1.23 2ythA15 GLN 24 H 0.08 0.04 0.11 -0.55 8.47 8.16 2ythA15 GLN 24 HA -0.16 0.23 0.83 -0.75 4.36 4.51 2ythA15 GLN 24 HB2 -0.05 0.08 0.11 -0.04 2.15 2.25 2ythA15 GLN 24 HB3 -0.09 -0.16 0.10 -0.04 2.02 1.83 2ythA15 GLN 24 HG2 -0.09 0.07 0.03 -0.04 2.40 2.38 2ythA15 GLN 24 HG3 -0.15 -0.16 0.06 -0.04 2.39 2.10 2ythA15 GLN 24 HE21 -0.04 0.00 0.02 -0.04 6.97 6.90 2ythA15 GLN 24 HE22 -0.02 0.06 0.01 -0.04 7.69 7.70 2ythA15 ASN 25 H -0.66 0.27 0.16 -0.55 8.53 7.75 2ythA15 ASN 25 HA -1.22 0.09 0.29 -0.75 4.76 3.17 2ythA15 ASN 25 HB2 -0.91 0.09 0.13 -0.04 2.88 2.16 2ythA15 ASN 25 HB3 -0.41 -0.02 0.11 -0.04 2.79 2.42 2ythA15 ASN 25 HD21 0.09 0.03 0.01 -0.04 7.03 7.13 2ythA15 ASN 25 HD22 -0.04 0.04 -0.01 -0.04 7.74 7.69 2ythA15 SER 26 H -0.27 0.09 -0.26 -0.55 8.46 7.47 2ythA15 SER 26 HA -0.18 0.09 0.31 -0.75 4.49 3.95 2ythA15 SER 26 HB2 -0.12 0.03 0.06 -0.04 3.95 3.88 2ythA15 SER 26 HB3 -0.10 -0.04 0.01 -0.04 3.93 3.76 2ythA15 HIS 27 H -0.06 0.12 -0.30 -0.55 8.41 7.63 2ythA15 HIS 27 HA -0.09 0.05 0.32 -0.75 4.63 4.15 2ythA15 HIS 27 HB2 -0.03 -0.09 0.15 -0.04 3.26 3.26 2ythA15 HIS 27 HB3 -0.07 0.03 -0.02 -0.04 3.20 3.10 2ythA15 HIS 27 HD2 0.02 -0.01 0.10 -0.04 6.97 7.04 2ythA15 HIS 27 HE1 0.12 0.04 0.04 -0.04 7.75 7.91 2ythA15 LEU 28 H -0.28 0.32 -0.45 -0.55 8.37 7.42 2ythA15 LEU 28 HA -0.93 0.02 0.37 -0.75 4.35 3.05 2ythA15 LEU 28 HB2 -0.29 -0.02 -0.14 -0.04 1.64 1.14 2ythA15 LEU 28 HB3 -0.14 0.19 0.14 -0.04 1.64 1.79 2ythA15 LEU 28 HG 0.10 0.04 -0.33 -0.04 1.64 1.41 2ythA15 LEU 28 HD13 0.01 -0.01 -0.27 -0.04 0.93 0.62 2ythA15 LEU 28 HD23 0.21 0.00 -0.12 -0.04 0.89 0.94 2ythA15 HIS 29 H 0.04 0.41 0.06 -0.55 8.41 8.38 2ythA15 HIS 29 HA -0.04 0.01 0.30 -0.75 4.63 4.15 2ythA15 HIS 29 HB2 -0.07 0.02 0.11 -0.04 3.26 3.28 2ythA15 HIS 29 HB3 -0.04 0.03 -0.04 -0.04 3.20 3.11 2ythA15 HIS 29 HD2 -0.01 -0.05 0.01 -0.04 6.97 6.87 2ythA15 HIS 29 HE1 0.01 0.01 -0.02 -0.04 7.75 7.70 2ythA15 SER 30 H 0.02 0.50 -0.54 -0.55 8.46 7.89 2ythA15 SER 30 HA 0.01 0.08 0.53 -0.75 4.49 4.35 2ythA15 SER 30 HB2 0.02 -0.05 0.01 -0.04 3.95 3.89 2ythA15 SER 30 HB3 0.04 0.07 0.05 -0.04 3.93 4.05 2ythA15 HIS 31 H -0.04 0.54 0.07 -0.55 8.41 8.44 2ythA15 HIS 31 HA -0.07 -0.02 0.43 -0.75 4.63 4.21 2ythA15 HIS 31 HB2 -0.29 -0.02 0.15 -0.04 3.26 3.07 2ythA15 HIS 31 HB3 -0.58 0.05 0.32 -0.04 3.20 2.94 2ythA15 HIS 31 HD2 -0.00 -0.03 -0.17 -0.04 6.97 6.72 2ythA15 HIS 31 HE1 0.09 0.04 -0.05 -0.04 7.75 7.78 2ythA15 GLN 32 H -0.03 0.73 -0.30 -0.55 8.47 8.33 2ythA15 GLN 32 HA -0.02 -0.10 0.28 -0.75 4.36 3.77 2ythA15 GLN 32 HB2 -0.02 0.28 -0.02 -0.04 2.15 2.35 2ythA15 GLN 32 HB3 0.00 0.02 -0.04 -0.04 2.02 1.95 2ythA15 GLN 32 HG2 0.08 -0.10 0.02 -0.04 2.40 2.36 2ythA15 GLN 32 HG3 0.10 -0.06 -0.08 -0.04 2.39 2.31 2ythA15 GLN 32 HE21 0.04 -0.11 -0.02 -0.04 6.97 6.85 2ythA15 GLN 32 HE22 -0.00 0.02 -0.04 -0.04 7.69 7.63 2ythA15 ARG 33 H -0.10 0.56 -0.72 -0.55 8.46 7.65 2ythA15 ARG 33 HA -0.05 0.06 0.37 -0.75 4.34 3.96 2ythA15 ARG 33 HB2 -0.04 -0.06 0.08 -0.04 1.90 1.84 2ythA15 ARG 33 HB3 -0.04 0.10 0.18 -0.04 1.80 2.00 2ythA15 ARG 33 HG2 -0.08 0.06 0.11 -0.04 1.67 1.72 2ythA15 ARG 33 HG3 -0.07 -0.07 -0.29 -0.04 1.67 1.20 2ythA15 ARG 33 HD2 -0.02 -0.08 -0.04 -0.04 3.22 3.04 2ythA15 ARG 33 HD3 -0.02 -0.04 -0.02 -0.04 3.22 3.10 2ythA15 VAL 34 H -0.27 0.62 -0.05 -0.55 8.24 7.99 2ythA15 VAL 34 HA -0.15 0.00 0.37 -0.75 4.13 3.60 2ythA15 VAL 34 HB -0.25 -0.06 0.10 -0.04 2.12 1.87 2ythA15 VAL 34 HG13 -0.15 -0.04 0.13 -0.04 0.97 0.87 2ythA15 VAL 34 HG23 -1.05 -0.03 -0.08 -0.04 0.95 -0.26 2ythA15 HIS 35 H -0.25 0.36 -0.81 -0.55 8.41 7.17 2ythA15 HIS 35 HA -0.05 0.06 0.63 -0.75 4.63 4.51 2ythA15 HIS 35 HB2 -0.07 0.23 0.06 -0.04 3.26 3.46 2ythA15 HIS 35 HB3 -0.03 -0.06 0.15 -0.04 3.20 3.21 2ythA15 HIS 35 HD2 -0.12 0.01 0.02 -0.04 6.97 6.84 2ythA15 HIS 35 HE1 0.05 0.02 -0.10 -0.04 7.75 7.67 2ythA15 THR 36 H -0.04 0.47 -0.52 -0.55 8.28 7.64 2ythA15 THR 36 HA -0.00 0.02 0.28 -0.75 4.39 3.93 2ythA15 THR 36 HB -0.01 0.00 -0.03 -0.04 4.32 4.24 2ythA15 THR 36 HG23 -0.03 -0.01 0.07 -0.04 1.22 1.22 2ythA15 GLY 37 H 0.01 0.02 -0.43 -0.55 8.43 7.49 2ythA15 GLY 37 HA2 0.01 -0.01 0.32 -0.51 4.01 3.81 2ythA15 GLY 37 HA3 0.02 -0.08 0.30 -0.51 4.01 3.74 2ythA15 GLU 38 H 0.03 0.05 -0.02 -0.55 8.60 8.11 2ythA15 GLU 38 HA 0.00 -0.02 0.43 -0.75 4.29 3.94 2ythA15 GLU 38 HB2 -0.00 0.02 0.21 -0.04 2.09 2.28 2ythA15 GLU 38 HB3 -0.01 -0.03 0.16 -0.04 1.99 2.06 2ythA15 GLU 38 HG2 -0.00 0.01 0.04 -0.04 2.34 2.34 2ythA15 GLU 38 HG3 0.00 -0.03 0.08 -0.04 2.34 2.34 2ythA15 LYS 39 H 0.00 0.56 0.50 -0.55 8.42 8.93 2ythA15 LYS 39 HA -0.00 -0.00 0.59 -0.75 4.32 4.15 2ythA15 LYS 39 HB2 0.01 0.14 -0.42 -0.04 1.87 1.56 2ythA15 LYS 39 HB3 -0.00 0.14 0.09 -0.04 1.79 1.98 2ythA15 LYS 39 HG2 -0.01 -0.00 0.02 -0.04 1.46 1.43 2ythA15 LYS 39 HG3 -0.01 -0.22 0.08 -0.04 1.46 1.28 2ythA15 LYS 39 HD2 -0.01 0.00 0.18 -0.04 1.69 1.82 2ythA15 LYS 39 HD3 -0.00 0.08 0.01 -0.04 1.68 1.73 2ythA15 LYS 39 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2ythA15 LYS 39 HE3 -0.02 -0.06 0.03 -0.04 2.99 2.90 2ythA15 PRO 40 HA -0.00 0.08 0.43 -0.51 4.44 4.44 2ythA15 PRO 40 HB2 -0.01 -0.00 0.06 -0.04 2.28 2.29 2ythA15 PRO 40 HB3 -0.01 0.01 0.12 -0.04 2.02 2.10 2ythA15 PRO 40 HG2 -0.01 0.02 0.02 -0.04 2.03 2.02 2ythA15 PRO 40 HG3 -0.01 0.02 0.06 -0.04 2.03 2.07 2ythA15 PRO 40 HD2 -0.01 0.14 0.23 -0.04 3.68 4.00 2ythA15 PRO 40 HD3 -0.01 0.12 0.13 -0.04 3.65 3.85 2ythA15 SER 41 H -0.01 0.11 -0.55 -0.55 8.46 7.47 2ythA15 SER 41 HA -0.01 0.05 0.87 -0.75 4.49 4.65 2ythA15 SER 41 HB2 -0.01 0.01 0.07 -0.04 3.95 3.98 2ythA15 SER 41 HB3 -0.01 0.05 -0.08 -0.04 3.93 3.86 2ythA15 GLY 42 H -0.00 0.05 0.08 -0.55 8.43 8.02 2ythA15 GLY 42 HA2 -0.00 0.28 0.80 -0.51 4.01 4.58 2ythA15 GLY 42 HA3 -0.00 0.02 0.37 -0.51 4.01 3.89 2ythA15 PRO 43 HA -0.00 0.14 0.41 -0.51 4.44 4.47 2ythA15 PRO 43 HB2 -0.00 0.02 0.02 -0.04 2.28 2.28 2ythA15 PRO 43 HB3 -0.00 0.05 0.11 -0.04 2.02 2.14 2ythA15 PRO 43 HG2 -0.00 -0.03 0.10 -0.04 2.03 2.06 2ythA15 PRO 43 HG3 -0.00 0.08 0.10 -0.04 2.03 2.16 2ythA15 PRO 43 HD2 -0.00 0.03 0.26 -0.04 3.68 3.93 2ythA15 PRO 43 HD3 -0.00 0.17 0.19 -0.04 3.65 3.97 2ythA15 SER 44 H -0.00 0.02 -0.27 -0.55 8.46 7.65 2ythA15 SER 44 HA -0.00 -0.03 0.21 -0.75 4.49 3.91 2ythA15 SER 44 HB2 -0.01 0.16 -0.28 -0.04 3.95 3.78 2ythA15 SER 44 HB3 -0.01 -0.03 0.12 -0.04 3.93 3.97 2ythA15 SER 45 H -0.00 0.04 -0.42 -0.55 8.46 7.53 2ythA15 SER 45 HA -0.00 0.13 0.88 -0.75 4.49 4.75 2ythA15 SER 45 HB2 -0.00 0.18 -0.08 -0.04 3.95 4.01 2ythA15 SER 45 HB3 -0.00 -0.09 0.01 -0.04 3.93 3.81 2ythA15 GLY 46 H -0.00 0.20 -0.01 -0.55 8.43 8.08 2ythA15 GLY 46 HA2 -0.00 0.13 0.26 -0.51 4.01 3.88 2ythA15 GLY 46 HA3 -0.00 0.08 0.15 -0.51 4.01 3.73