============================================================================= 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 -9.466 5.389 2.637 -99.200 -91.000 PHE 22 1.000 -3.037 2.697 7.662 -99.200 -91.000 HIS 27 0.900 -7.636 6.583 11.351 -99.200 -91.000 HIS 29 0.900 -4.521 11.579 3.204 -99.200 -91.000 HIS 31 0.900 1.374 3.806 8.244 -99.200 -91.000 HIS 35 0.900 6.398 3.528 6.122 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ythA8 GLY 1 HA2 -0.00 -0.02 0.15 -0.51 4.01 3.62 2ythA8 GLY 1 HA3 -0.00 -0.06 0.15 -0.51 4.01 3.59 2ythA8 SER 2 H -0.00 0.16 0.04 -0.55 8.46 8.11 2ythA8 SER 2 HA -0.00 0.05 0.54 -0.75 4.49 4.32 2ythA8 SER 2 HB2 -0.00 0.02 0.03 -0.04 3.95 3.96 2ythA8 SER 2 HB3 -0.00 0.15 -0.25 -0.04 3.93 3.80 2ythA8 SER 3 H -0.00 0.14 0.11 -0.55 8.46 8.16 2ythA8 SER 3 HA -0.01 0.03 0.49 -0.75 4.49 4.25 2ythA8 SER 3 HB2 -0.00 -0.00 0.11 -0.04 3.95 4.01 2ythA8 SER 3 HB3 -0.00 0.02 0.08 -0.04 3.93 3.99 2ythA8 GLY 4 H -0.01 0.14 0.11 -0.55 8.43 8.12 2ythA8 GLY 4 HA2 -0.01 0.12 0.59 -0.51 4.01 4.20 2ythA8 GLY 4 HA3 -0.01 0.04 0.30 -0.51 4.01 3.83 2ythA8 SER 5 H -0.01 0.14 0.17 -0.55 8.46 8.21 2ythA8 SER 5 HA -0.02 0.07 0.52 -0.75 4.49 4.30 2ythA8 SER 5 HB2 -0.03 0.03 0.04 -0.04 3.95 3.96 2ythA8 SER 5 HB3 -0.02 0.02 0.14 -0.04 3.93 4.02 2ythA8 SER 6 H -0.02 0.21 0.17 -0.55 8.46 8.26 2ythA8 SER 6 HA -0.01 0.08 0.74 -0.75 4.49 4.53 2ythA8 SER 6 HB2 -0.01 0.02 0.11 -0.04 3.95 4.03 2ythA8 SER 6 HB3 -0.01 -0.03 0.01 -0.04 3.93 3.86 2ythA8 GLY 7 H -0.02 0.18 0.01 -0.55 8.43 8.05 2ythA8 GLY 7 HA2 -0.02 0.01 0.36 -0.51 4.01 3.85 2ythA8 GLY 7 HA3 -0.02 0.18 0.59 -0.51 4.01 4.25 2ythA8 SER 8 H -0.02 0.19 0.03 -0.55 8.46 8.12 2ythA8 SER 8 HA -0.02 0.15 0.57 -0.75 4.49 4.44 2ythA8 SER 8 HB2 -0.02 0.02 0.15 -0.04 3.95 4.07 2ythA8 SER 8 HB3 -0.01 -0.01 0.08 -0.04 3.93 3.94 2ythA8 GLY 9 H -0.03 0.37 -0.69 -0.55 8.43 7.53 2ythA8 GLY 9 HA2 -0.05 0.03 0.20 -0.51 4.01 3.68 2ythA8 GLY 9 HA3 -0.04 -0.00 0.33 -0.51 4.01 3.79 2ythA8 GLU 10 H -0.03 0.12 0.21 -0.55 8.60 8.35 2ythA8 GLU 10 HA -0.03 0.01 0.32 -0.75 4.29 3.83 2ythA8 GLU 10 HB2 -0.02 0.08 -0.28 -0.04 2.09 1.83 2ythA8 GLU 10 HB3 -0.02 0.10 0.22 -0.04 1.99 2.25 2ythA8 GLU 10 HG2 -0.03 -0.02 0.06 -0.04 2.34 2.32 2ythA8 GLU 10 HG3 -0.02 -0.03 0.02 -0.04 2.34 2.28 2ythA8 LYS 11 H -0.04 0.07 -0.10 -0.55 8.42 7.80 2ythA8 LYS 11 HA -0.05 0.27 0.93 -0.75 4.32 4.71 2ythA8 LYS 11 HB2 -0.02 -0.06 -0.02 -0.04 1.87 1.73 2ythA8 LYS 11 HB3 0.05 0.18 0.02 -0.04 1.79 2.00 2ythA8 LYS 11 HG2 -0.02 0.06 -0.63 -0.04 1.46 0.83 2ythA8 LYS 11 HG3 -0.02 -0.12 -0.28 -0.04 1.46 1.01 2ythA8 LYS 11 HD2 0.07 -0.07 -0.25 -0.04 1.69 1.40 2ythA8 LYS 11 HD3 0.02 0.09 0.00 -0.04 1.68 1.75 2ythA8 LYS 11 HE2 -0.00 -0.05 -0.16 -0.04 2.99 2.75 2ythA8 LYS 11 HE3 0.03 -0.09 -0.07 -0.04 2.99 2.82 2ythA8 PRO 12 HA -0.17 0.09 0.41 -0.51 4.44 4.26 2ythA8 PRO 12 HB2 -0.63 0.00 -0.01 -0.04 2.28 1.59 2ythA8 PRO 12 HB3 -0.28 0.03 0.09 -0.04 2.02 1.82 2ythA8 PRO 12 HG2 -1.39 0.03 0.07 -0.04 2.03 0.70 2ythA8 PRO 12 HG3 -0.41 0.04 0.09 -0.04 2.03 1.70 2ythA8 PRO 12 HD2 -0.17 0.18 0.27 -0.04 3.68 3.92 2ythA8 PRO 12 HD3 -0.16 0.20 0.17 -0.04 3.65 3.82 2ythA8 PHE 13 H -0.21 0.19 -0.27 -0.55 8.34 7.50 2ythA8 PHE 13 HA 0.07 0.15 0.74 -0.75 4.62 4.81 2ythA8 PHE 13 HB2 0.16 0.12 0.03 -0.04 3.15 3.42 2ythA8 PHE 13 HB3 0.08 -0.07 -0.05 -0.04 3.06 2.97 2ythA8 PHE 13 HD2 0.03 0.17 -0.25 -0.04 7.28 7.19 2ythA8 PHE 13 HE2 -0.00 0.12 0.04 -0.04 7.38 7.50 2ythA8 PHE 13 HZ -0.01 -0.01 0.01 -0.04 7.32 7.27 2ythA8 GLN 14 H 0.15 0.33 0.04 -0.55 8.47 8.44 2ythA8 GLN 14 HA 0.15 0.24 0.90 -0.75 4.36 4.90 2ythA8 GLN 14 HB2 0.05 -0.02 0.08 -0.04 2.15 2.21 2ythA8 GLN 14 HB3 0.04 -0.02 0.01 -0.04 2.02 2.01 2ythA8 GLN 14 HG2 -0.01 0.02 -0.09 -0.04 2.40 2.29 2ythA8 GLN 14 HG3 0.00 0.20 -0.18 -0.04 2.39 2.37 2ythA8 GLN 14 HE21 -0.04 0.32 -0.22 -0.04 6.97 6.98 2ythA8 GLN 14 HE22 -0.03 -0.07 -0.09 -0.04 7.69 7.45 2ythA8 CYS 15 H 0.25 0.05 0.11 -0.55 8.50 8.36 2ythA8 CYS 15 HA 0.25 0.13 0.32 -0.75 4.58 4.52 2ythA8 CYS 15 HB2 0.45 0.10 0.10 -0.04 2.97 3.58 2ythA8 CYS 15 HB3 0.17 -0.14 -0.01 -0.04 2.97 2.94 2ythA8 GLU 16 H 0.06 0.02 0.25 -0.55 8.60 8.39 2ythA8 GLU 16 HA 0.03 0.32 0.96 -0.75 4.29 4.84 2ythA8 GLU 16 HB2 0.03 -0.05 0.11 -0.04 2.09 2.14 2ythA8 GLU 16 HB3 0.01 0.06 0.03 -0.04 1.99 2.05 2ythA8 GLU 16 HG2 0.04 0.07 0.06 -0.04 2.34 2.47 2ythA8 GLU 16 HG3 0.06 0.03 -0.09 -0.04 2.34 2.30 2ythA8 GLU 17 H -0.09 -0.14 0.21 -0.55 8.60 8.03 2ythA8 GLU 17 HA -0.08 0.27 0.80 -0.75 4.29 4.53 2ythA8 GLU 17 HB2 -0.18 0.01 0.10 -0.04 2.09 1.97 2ythA8 GLU 17 HB3 -0.71 -0.02 0.07 -0.04 1.99 1.29 2ythA8 GLU 17 HG2 -0.17 0.05 0.05 -0.04 2.34 2.24 2ythA8 GLU 17 HG3 -0.14 0.02 0.10 -0.04 2.34 2.28 2ythA8 CYS 18 H -0.09 -0.23 -0.01 -0.55 8.50 7.63 2ythA8 CYS 18 HA -0.01 0.30 0.72 -0.75 4.58 4.83 2ythA8 CYS 18 HB2 0.11 0.08 0.06 -0.04 2.97 3.18 2ythA8 CYS 18 HB3 -0.02 0.03 -0.17 -0.04 2.97 2.77 2ythA8 GLY 19 H 0.02 -0.16 -0.43 -0.55 8.43 7.32 2ythA8 GLY 19 HA2 0.05 0.25 0.15 -0.51 4.01 3.95 2ythA8 GLY 19 HA3 0.02 0.10 0.20 -0.51 4.01 3.82 2ythA8 LYS 20 H 0.12 -0.26 0.04 -0.55 8.42 7.77 2ythA8 LYS 20 HA -0.14 0.31 0.74 -0.75 4.32 4.48 2ythA8 LYS 20 HB2 0.11 -0.15 0.03 -0.04 1.87 1.81 2ythA8 LYS 20 HB3 -0.99 0.02 0.07 -0.04 1.79 0.85 2ythA8 LYS 20 HG2 0.08 0.14 -0.19 -0.04 1.46 1.44 2ythA8 LYS 20 HG3 0.17 -0.00 -0.06 -0.04 1.46 1.52 2ythA8 LYS 20 HD2 -0.21 -0.01 0.09 -0.04 1.69 1.51 2ythA8 LYS 20 HD3 -0.01 0.04 -0.00 -0.04 1.68 1.67 2ythA8 LYS 20 HE2 -0.04 0.02 -0.01 -0.04 2.99 2.93 2ythA8 LYS 20 HE3 -0.53 -0.02 0.00 -0.04 2.99 2.40 2ythA8 ARG 21 H -0.70 0.20 0.13 -0.55 8.46 7.54 2ythA8 ARG 21 HA -0.24 0.25 0.94 -0.75 4.34 4.54 2ythA8 ARG 21 HB2 -0.24 -0.02 0.10 -0.04 1.90 1.70 2ythA8 ARG 21 HB3 -0.15 0.02 -0.07 -0.04 1.80 1.56 2ythA8 ARG 21 HG2 -0.09 -0.05 -0.07 -0.04 1.67 1.42 2ythA8 ARG 21 HG3 -0.14 0.08 -0.48 -0.04 1.67 1.09 2ythA8 ARG 21 HD2 -0.11 0.02 -0.03 -0.04 3.22 3.06 2ythA8 ARG 21 HD3 -0.08 -0.04 -0.02 -0.04 3.22 3.04 2ythA8 PHE 22 H 0.03 0.48 0.16 -0.55 8.34 8.46 2ythA8 PHE 22 HA 0.03 0.12 0.83 -0.75 4.62 4.85 2ythA8 PHE 22 HB2 0.11 0.09 -0.05 -0.04 3.15 3.26 2ythA8 PHE 22 HB3 0.09 -0.12 0.00 -0.04 3.06 2.99 2ythA8 PHE 22 HD2 -0.01 0.10 -0.16 -0.04 7.28 7.17 2ythA8 PHE 22 HE2 -0.16 -0.06 -0.11 -0.04 7.38 7.01 2ythA8 PHE 22 HZ -1.53 0.02 -0.08 -0.04 7.32 5.69 2ythA8 THR 23 H 0.25 0.11 0.14 -0.55 8.28 8.23 2ythA8 THR 23 HA 0.21 0.16 0.55 -0.75 4.39 4.54 2ythA8 THR 23 HB 0.13 0.04 0.04 -0.04 4.32 4.49 2ythA8 THR 23 HG23 0.08 0.03 0.03 -0.04 1.22 1.32 2ythA8 GLN 24 H 0.25 0.01 0.07 -0.55 8.47 8.26 2ythA8 GLN 24 HA -0.15 0.27 0.78 -0.75 4.36 4.51 2ythA8 GLN 24 HB2 -0.42 -0.05 0.07 -0.04 2.15 1.71 2ythA8 GLN 24 HB3 -0.34 -0.12 0.12 -0.04 2.02 1.64 2ythA8 GLN 24 HG2 -0.06 0.08 0.01 -0.04 2.40 2.40 2ythA8 GLN 24 HG3 0.02 -0.01 -0.07 -0.04 2.39 2.29 2ythA8 GLN 24 HE21 -0.02 0.04 0.01 -0.04 6.97 6.95 2ythA8 GLN 24 HE22 -0.04 0.04 0.01 -0.04 7.69 7.66 2ythA8 ASN 25 H -0.73 0.19 0.14 -0.55 8.53 7.58 2ythA8 ASN 25 HA -1.22 0.18 0.46 -0.75 4.76 3.42 2ythA8 ASN 25 HB2 -0.73 0.04 -0.02 -0.04 2.88 2.12 2ythA8 ASN 25 HB3 -0.85 0.11 0.07 -0.04 2.79 2.09 2ythA8 ASN 25 HD21 -0.07 0.07 0.04 -0.04 7.03 7.02 2ythA8 ASN 25 HD22 -0.09 0.04 0.05 -0.04 7.74 7.71 2ythA8 SER 26 H -0.41 0.12 0.02 -0.55 8.46 7.65 2ythA8 SER 26 HA -0.14 0.09 0.33 -0.75 4.49 4.01 2ythA8 SER 26 HB2 -0.17 0.07 0.10 -0.04 3.95 3.91 2ythA8 SER 26 HB3 -0.38 -0.07 0.07 -0.04 3.93 3.51 2ythA8 HIS 27 H -0.49 0.04 -0.39 -0.55 8.41 7.03 2ythA8 HIS 27 HA -0.17 0.09 0.27 -0.75 4.63 4.06 2ythA8 HIS 27 HB2 -0.15 0.10 -0.03 -0.04 3.26 3.14 2ythA8 HIS 27 HB3 -0.17 0.08 -0.03 -0.04 3.20 3.04 2ythA8 HIS 27 HD2 -0.05 0.05 -0.03 -0.04 6.97 6.90 2ythA8 HIS 27 HE1 0.00 0.04 0.03 -0.04 7.75 7.78 2ythA8 LEU 28 H -0.36 0.30 -0.45 -0.55 8.37 7.31 2ythA8 LEU 28 HA -0.83 0.04 0.42 -0.75 4.35 3.22 2ythA8 LEU 28 HB2 -0.04 0.04 -0.06 -0.04 1.64 1.54 2ythA8 LEU 28 HB3 -0.30 0.17 0.16 -0.04 1.64 1.63 2ythA8 LEU 28 HG 0.04 -0.02 -0.39 -0.04 1.64 1.22 2ythA8 LEU 28 HD13 0.23 -0.03 -0.29 -0.04 0.93 0.80 2ythA8 LEU 28 HD23 0.15 -0.01 -0.14 -0.04 0.89 0.85 2ythA8 HIS 29 H -0.31 0.58 0.02 -0.55 8.41 8.15 2ythA8 HIS 29 HA -0.04 0.01 0.39 -0.75 4.63 4.24 2ythA8 HIS 29 HB2 -0.09 0.06 0.14 -0.04 3.26 3.33 2ythA8 HIS 29 HB3 -0.05 0.01 -0.01 -0.04 3.20 3.11 2ythA8 HIS 29 HD2 -0.01 -0.01 -0.05 -0.04 6.97 6.85 2ythA8 HIS 29 HE1 -0.05 -0.00 -0.05 -0.04 7.75 7.60 2ythA8 SER 30 H -0.02 0.69 -0.18 -0.55 8.46 8.41 2ythA8 SER 30 HA 0.01 0.06 0.46 -0.75 4.49 4.26 2ythA8 SER 30 HB2 -0.01 0.06 -0.00 -0.04 3.95 3.95 2ythA8 SER 30 HB3 0.00 0.02 0.04 -0.04 3.93 3.95 2ythA8 HIS 31 H -0.02 0.21 -0.74 -0.55 8.41 7.31 2ythA8 HIS 31 HA -0.06 0.15 0.72 -0.75 4.63 4.69 2ythA8 HIS 31 HB2 -0.37 0.11 0.10 -0.04 3.26 3.06 2ythA8 HIS 31 HB3 -0.38 0.04 0.25 -0.04 3.20 3.07 2ythA8 HIS 31 HD2 0.30 -0.11 -0.10 -0.04 6.97 7.02 2ythA8 HIS 31 HE1 0.19 0.05 -0.03 -0.04 7.75 7.92 2ythA8 GLN 32 H 0.05 0.71 0.12 -0.55 8.47 8.80 2ythA8 GLN 32 HA 0.09 -0.07 0.39 -0.75 4.36 4.02 2ythA8 GLN 32 HB2 0.06 0.14 0.17 -0.04 2.15 2.49 2ythA8 GLN 32 HB3 0.06 0.01 -0.03 -0.04 2.02 2.02 2ythA8 GLN 32 HG2 0.12 -0.18 0.07 -0.04 2.40 2.37 2ythA8 GLN 32 HG3 0.13 0.12 -0.01 -0.04 2.39 2.59 2ythA8 GLN 32 HE21 0.16 -0.03 -0.14 -0.04 6.97 6.92 2ythA8 GLN 32 HE22 0.14 0.02 -0.05 -0.04 7.69 7.76 2ythA8 ARG 33 H -0.00 0.31 -0.27 -0.55 8.46 7.94 2ythA8 ARG 33 HA -0.01 0.03 0.28 -0.75 4.34 3.88 2ythA8 ARG 33 HB2 -0.02 -0.01 0.02 -0.04 1.90 1.84 2ythA8 ARG 33 HB3 -0.01 -0.00 0.07 -0.04 1.80 1.81 2ythA8 ARG 33 HG2 -0.02 -0.06 -0.01 -0.04 1.67 1.55 2ythA8 ARG 33 HG3 -0.03 -0.03 -0.32 -0.04 1.67 1.24 2ythA8 ARG 33 HD2 -0.05 0.03 -0.66 -0.04 3.22 2.49 2ythA8 ARG 33 HD3 -0.03 -0.08 -0.12 -0.04 3.22 2.96 2ythA8 VAL 34 H -0.14 0.31 -0.83 -0.55 8.24 7.04 2ythA8 VAL 34 HA -0.14 0.07 0.35 -0.75 4.13 3.66 2ythA8 VAL 34 HB -0.67 0.02 0.13 -0.04 2.12 1.56 2ythA8 VAL 34 HG13 -0.28 -0.02 -0.03 -0.04 0.97 0.60 2ythA8 VAL 34 HG23 -0.13 -0.07 0.16 -0.04 0.95 0.86 2ythA8 HIS 35 H -0.11 0.49 -0.20 -0.55 8.41 8.05 2ythA8 HIS 35 HA -0.04 0.06 0.62 -0.75 4.63 4.52 2ythA8 HIS 35 HB2 -0.04 0.04 0.11 -0.04 3.26 3.33 2ythA8 HIS 35 HB3 -0.02 0.00 0.19 -0.04 3.20 3.34 2ythA8 HIS 35 HD2 -0.20 0.08 0.08 -0.04 6.97 6.88 2ythA8 HIS 35 HE1 0.05 0.03 -0.07 -0.04 7.75 7.71 2ythA8 THR 36 H -0.02 0.57 -0.80 -0.55 8.28 7.48 2ythA8 THR 36 HA 0.02 -0.04 0.30 -0.75 4.39 3.92 2ythA8 THR 36 HB -0.01 0.09 0.18 -0.04 4.32 4.54 2ythA8 THR 36 HG23 -0.02 0.01 -0.07 -0.04 1.22 1.10 2ythA8 GLY 37 H 0.01 0.02 -0.97 -0.55 8.43 6.95 2ythA8 GLY 37 HA2 0.02 0.15 0.57 -0.51 4.01 4.23 2ythA8 GLY 37 HA3 0.01 -0.08 0.30 -0.51 4.01 3.72 2ythA8 GLU 38 H 0.01 0.14 0.02 -0.55 8.60 8.22 2ythA8 GLU 38 HA 0.02 0.17 0.71 -0.75 4.29 4.44 2ythA8 GLU 38 HB2 0.01 -0.03 0.17 -0.04 2.09 2.20 2ythA8 GLU 38 HB3 0.01 0.03 0.12 -0.04 1.99 2.11 2ythA8 GLU 38 HG2 0.01 -0.04 -0.04 -0.04 2.34 2.22 2ythA8 GLU 38 HG3 0.01 -0.01 0.02 -0.04 2.34 2.32 2ythA8 LYS 39 H 0.04 0.36 -0.13 -0.55 8.42 8.14 2ythA8 LYS 39 HA -0.04 0.06 0.25 -0.75 4.32 3.84 2ythA8 LYS 39 HB2 0.06 -0.04 -0.02 -0.04 1.87 1.83 2ythA8 LYS 39 HB3 0.02 0.04 0.02 -0.04 1.79 1.83 2ythA8 LYS 39 HG2 -0.02 0.03 0.02 -0.04 1.46 1.46 2ythA8 LYS 39 HG3 0.04 -0.02 0.00 -0.04 1.46 1.44 2ythA8 LYS 39 HD2 0.06 -0.01 -0.01 -0.04 1.69 1.69 2ythA8 LYS 39 HD3 0.03 -0.02 0.01 -0.04 1.68 1.66 2ythA8 LYS 39 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.98 2ythA8 LYS 39 HE3 0.12 -0.01 -0.02 -0.04 2.99 3.04 2ythA8 PRO 40 HA -0.02 0.01 0.43 -0.51 4.44 4.35 2ythA8 PRO 40 HB2 -0.03 0.01 -0.15 -0.04 2.28 2.07 2ythA8 PRO 40 HB3 -0.02 -0.04 -0.02 -0.04 2.02 1.91 2ythA8 PRO 40 HG2 -0.05 0.26 0.07 -0.04 2.03 2.27 2ythA8 PRO 40 HG3 -0.02 -0.09 -0.09 -0.04 2.03 1.78 2ythA8 PRO 40 HD2 -0.05 0.26 0.11 -0.04 3.68 3.96 2ythA8 PRO 40 HD3 -0.01 -0.20 -0.63 -0.04 3.65 2.77 2ythA8 SER 41 H -0.02 0.03 0.19 -0.55 8.46 8.12 2ythA8 SER 41 HA -0.03 0.19 0.77 -0.75 4.49 4.66 2ythA8 SER 41 HB2 -0.01 0.05 0.05 -0.04 3.95 4.00 2ythA8 SER 41 HB3 -0.01 0.03 0.10 -0.04 3.93 4.01 2ythA8 GLY 42 H -0.01 0.10 0.20 -0.55 8.43 8.18 2ythA8 GLY 42 HA2 -0.01 0.08 0.28 -0.51 4.01 3.85 2ythA8 GLY 42 HA3 -0.01 0.16 0.39 -0.51 4.01 4.04 2ythA8 PRO 43 HA -0.01 0.04 0.47 -0.51 4.44 4.43 2ythA8 PRO 43 HB2 -0.00 0.05 0.09 -0.04 2.28 2.38 2ythA8 PRO 43 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 2ythA8 PRO 43 HG2 -0.00 0.04 0.10 -0.04 2.03 2.13 2ythA8 PRO 43 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 2ythA8 PRO 43 HD2 -0.01 0.16 0.16 -0.04 3.68 3.95 2ythA8 PRO 43 HD3 -0.01 0.13 0.13 -0.04 3.65 3.87 2ythA8 SER 44 H -0.00 0.24 0.31 -0.55 8.46 8.46 2ythA8 SER 44 HA -0.00 0.02 0.32 -0.75 4.49 4.07 2ythA8 SER 44 HB2 -0.00 -0.01 0.17 -0.04 3.95 4.06 2ythA8 SER 44 HB3 -0.00 -0.04 0.03 -0.04 3.93 3.89 2ythA8 SER 45 H -0.00 0.12 -0.61 -0.55 8.46 7.42 2ythA8 SER 45 HA -0.00 0.14 0.87 -0.75 4.49 4.75 2ythA8 SER 45 HB2 -0.00 -0.08 -0.19 -0.04 3.95 3.64 2ythA8 SER 45 HB3 -0.00 0.01 -0.08 -0.04 3.93 3.82 2ythA8 GLY 46 H -0.00 0.10 0.00 -0.55 8.43 7.99 2ythA8 GLY 46 HA2 0.00 0.07 0.10 -0.51 4.01 3.67 2ythA8 GLY 46 HA3 0.00 0.04 0.16 -0.51 4.01 3.70