============================================================================= 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 -9.726 5.065 2.507 -99.200 -91.000 PHE 22 1.000 -2.995 2.946 7.829 -99.200 -91.000 HIS 27 0.900 -7.029 7.041 11.766 -99.200 -91.000 HIS 29 0.900 -4.108 11.391 2.272 -99.200 -91.000 HIS 31 0.900 1.484 4.179 7.867 -99.200 -91.000 HIS 35 0.900 6.338 4.133 5.253 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ythA12 GLY 1 HA2 0.00 -0.08 0.19 -0.51 4.01 3.61 2ythA12 GLY 1 HA3 -0.00 -0.04 0.11 -0.51 4.01 3.58 2ythA12 SER 2 H 0.00 0.13 -0.01 -0.55 8.46 8.03 2ythA12 SER 2 HA 0.00 0.19 0.88 -0.75 4.49 4.81 2ythA12 SER 2 HB2 0.00 -0.03 0.14 -0.04 3.95 4.01 2ythA12 SER 2 HB3 0.00 -0.01 0.04 -0.04 3.93 3.92 2ythA12 SER 3 H -0.00 0.30 0.06 -0.55 8.46 8.28 2ythA12 SER 3 HA -0.00 0.17 0.77 -0.75 4.49 4.67 2ythA12 SER 3 HB2 -0.00 -0.01 -0.08 -0.04 3.95 3.82 2ythA12 SER 3 HB3 -0.00 -0.01 -0.02 -0.04 3.93 3.86 2ythA12 GLY 4 H -0.00 0.23 0.13 -0.55 8.43 8.24 2ythA12 GLY 4 HA2 -0.00 0.18 0.88 -0.51 4.01 4.55 2ythA12 GLY 4 HA3 -0.00 0.05 0.25 -0.51 4.01 3.80 2ythA12 SER 5 H -0.00 0.23 0.04 -0.55 8.46 8.18 2ythA12 SER 5 HA -0.01 0.14 0.86 -0.75 4.49 4.72 2ythA12 SER 5 HB2 -0.00 0.02 -0.01 -0.04 3.95 3.92 2ythA12 SER 5 HB3 -0.00 0.03 0.17 -0.04 3.93 4.08 2ythA12 SER 6 H -0.01 0.22 -0.00 -0.55 8.46 8.13 2ythA12 SER 6 HA -0.01 0.20 0.74 -0.75 4.49 4.66 2ythA12 SER 6 HB2 -0.02 0.03 -0.11 -0.04 3.95 3.81 2ythA12 SER 6 HB3 -0.01 0.01 -0.07 -0.04 3.93 3.81 2ythA12 GLY 7 H -0.01 0.07 0.04 -0.55 8.43 7.99 2ythA12 GLY 7 HA2 -0.01 0.03 0.32 -0.51 4.01 3.84 2ythA12 GLY 7 HA3 -0.01 0.06 0.41 -0.51 4.01 3.96 2ythA12 SER 8 H -0.01 0.29 0.29 -0.55 8.46 8.48 2ythA12 SER 8 HA -0.01 0.01 0.31 -0.75 4.49 4.04 2ythA12 SER 8 HB2 -0.02 0.08 -0.39 -0.04 3.95 3.58 2ythA12 SER 8 HB3 -0.02 -0.01 0.15 -0.04 3.93 4.01 2ythA12 GLY 9 H -0.01 -0.05 -0.38 -0.55 8.43 7.45 2ythA12 GLY 9 HA2 -0.01 -0.05 0.26 -0.51 4.01 3.69 2ythA12 GLY 9 HA3 -0.01 0.05 0.28 -0.51 4.01 3.83 2ythA12 GLU 10 H -0.01 -0.01 -0.03 -0.55 8.60 7.99 2ythA12 GLU 10 HA -0.02 0.06 0.30 -0.75 4.29 3.88 2ythA12 GLU 10 HB2 -0.02 -0.07 0.14 -0.04 2.09 2.10 2ythA12 GLU 10 HB3 -0.02 0.11 0.03 -0.04 1.99 2.07 2ythA12 GLU 10 HG2 -0.01 -0.11 0.07 -0.04 2.34 2.25 2ythA12 GLU 10 HG3 -0.01 0.01 0.04 -0.04 2.34 2.34 2ythA12 LYS 11 H -0.01 0.11 0.30 -0.55 8.42 8.26 2ythA12 LYS 11 HA 0.00 0.03 0.40 -0.75 4.32 3.99 2ythA12 LYS 11 HB2 0.03 -0.06 0.14 -0.04 1.87 1.94 2ythA12 LYS 11 HB3 0.12 0.10 0.12 -0.04 1.79 2.10 2ythA12 LYS 11 HG2 0.00 0.36 0.18 -0.04 1.46 1.96 2ythA12 LYS 11 HG3 -0.00 -0.16 -0.06 -0.04 1.46 1.20 2ythA12 LYS 11 HD2 0.09 -0.20 -0.69 -0.04 1.69 0.84 2ythA12 LYS 11 HD3 0.08 0.02 0.03 -0.04 1.68 1.77 2ythA12 LYS 11 HE2 0.03 -0.07 0.02 -0.04 2.99 2.92 2ythA12 LYS 11 HE3 0.01 0.25 0.06 -0.04 2.99 3.27 2ythA12 PRO 12 HA -0.16 0.12 0.44 -0.51 4.44 4.34 2ythA12 PRO 12 HB2 -0.73 -0.01 -0.01 -0.04 2.28 1.49 2ythA12 PRO 12 HB3 -0.28 0.04 0.12 -0.04 2.02 1.85 2ythA12 PRO 12 HG2 -0.96 -0.08 0.14 -0.04 2.03 1.08 2ythA12 PRO 12 HG3 -0.29 0.03 0.10 -0.04 2.03 1.83 2ythA12 PRO 12 HD2 0.04 0.12 0.27 -0.04 3.68 4.07 2ythA12 PRO 12 HD3 -0.07 0.17 0.20 -0.04 3.65 3.91 2ythA12 PHE 13 H -0.17 0.13 -0.02 -0.55 8.34 7.74 2ythA12 PHE 13 HA 0.02 0.09 0.58 -0.75 4.62 4.56 2ythA12 PHE 13 HB2 0.08 0.01 0.02 -0.04 3.15 3.21 2ythA12 PHE 13 HB3 -0.03 -0.02 -0.04 -0.04 3.06 2.93 2ythA12 PHE 13 HD2 -0.02 0.16 -0.03 -0.04 7.28 7.35 2ythA12 PHE 13 HE2 -0.03 0.06 -0.03 -0.04 7.38 7.34 2ythA12 PHE 13 HZ -0.02 0.03 0.01 -0.04 7.32 7.30 2ythA12 GLN 14 H 0.13 0.24 0.19 -0.55 8.47 8.47 2ythA12 GLN 14 HA 0.23 0.19 0.72 -0.75 4.36 4.74 2ythA12 GLN 14 HB2 0.06 -0.05 0.04 -0.04 2.15 2.16 2ythA12 GLN 14 HB3 0.08 0.01 -0.04 -0.04 2.02 2.03 2ythA12 GLN 14 HG2 0.07 0.12 0.01 -0.04 2.40 2.55 2ythA12 GLN 14 HG3 0.05 0.01 -0.61 -0.04 2.39 1.79 2ythA12 GLN 14 HE21 0.04 0.39 0.05 -0.04 6.97 7.41 2ythA12 GLN 14 HE22 0.01 -0.15 0.01 -0.04 7.69 7.53 2ythA12 CYS 15 H 0.23 0.17 -0.08 -0.55 8.50 8.26 2ythA12 CYS 15 HA 0.17 0.13 0.33 -0.75 4.58 4.46 2ythA12 CYS 15 HB2 0.32 0.12 0.09 -0.04 2.97 3.45 2ythA12 CYS 15 HB3 0.25 -0.40 0.11 -0.04 2.97 2.88 2ythA12 GLU 16 H 0.12 0.01 0.24 -0.55 8.60 8.42 2ythA12 GLU 16 HA 0.05 0.34 0.94 -0.75 4.29 4.86 2ythA12 GLU 16 HB2 0.06 0.01 0.02 -0.04 2.09 2.13 2ythA12 GLU 16 HB3 0.02 0.02 0.01 -0.04 1.99 2.00 2ythA12 GLU 16 HG2 0.03 0.00 0.02 -0.04 2.34 2.35 2ythA12 GLU 16 HG3 0.02 0.01 0.08 -0.04 2.34 2.41 2ythA12 GLU 17 H 0.02 -0.16 0.21 -0.55 8.60 8.13 2ythA12 GLU 17 HA -0.07 0.29 0.79 -0.75 4.29 4.55 2ythA12 GLU 17 HB2 -0.29 0.01 0.08 -0.04 2.09 1.85 2ythA12 GLU 17 HB3 -0.78 -0.04 0.06 -0.04 1.99 1.19 2ythA12 GLU 17 HG2 -0.35 0.04 0.03 -0.04 2.34 2.02 2ythA12 GLU 17 HG3 -0.21 0.02 0.02 -0.04 2.34 2.13 2ythA12 CYS 18 H 0.13 -0.29 0.02 -0.55 8.50 7.81 2ythA12 CYS 18 HA 0.08 0.33 0.82 -0.75 4.58 5.06 2ythA12 CYS 18 HB2 0.18 0.08 0.05 -0.04 2.97 3.24 2ythA12 CYS 18 HB3 0.31 0.08 -0.10 -0.04 2.97 3.22 2ythA12 GLY 19 H 0.12 -0.28 -0.30 -0.55 8.43 7.42 2ythA12 GLY 19 HA2 0.09 0.31 0.11 -0.51 4.01 4.01 2ythA12 GLY 19 HA3 0.05 0.12 0.24 -0.51 4.01 3.92 2ythA12 LYS 20 H 0.15 -0.21 -0.41 -0.55 8.42 7.40 2ythA12 LYS 20 HA -0.04 0.17 0.30 -0.75 4.32 3.99 2ythA12 LYS 20 HB2 0.10 -0.16 0.02 -0.04 1.87 1.80 2ythA12 LYS 20 HB3 -0.40 0.07 0.10 -0.04 1.79 1.53 2ythA12 LYS 20 HG2 -0.05 0.08 0.03 -0.04 1.46 1.48 2ythA12 LYS 20 HG3 0.09 -0.04 -0.03 -0.04 1.46 1.44 2ythA12 LYS 20 HD2 0.05 0.02 0.00 -0.04 1.69 1.71 2ythA12 LYS 20 HD3 -0.19 -0.02 0.01 -0.04 1.68 1.44 2ythA12 LYS 20 HE2 -0.15 0.02 0.04 -0.04 2.99 2.86 2ythA12 LYS 20 HE3 -0.12 0.00 0.03 -0.04 2.99 2.85 2ythA12 ARG 21 H -0.42 0.14 0.18 -0.55 8.46 7.81 2ythA12 ARG 21 HA 0.02 0.40 0.98 -0.75 4.34 4.99 2ythA12 ARG 21 HB2 -0.18 -0.05 0.04 -0.04 1.90 1.67 2ythA12 ARG 21 HB3 -0.06 -0.00 0.09 -0.04 1.80 1.79 2ythA12 ARG 21 HG2 -0.02 0.11 -0.06 -0.04 1.67 1.65 2ythA12 ARG 21 HG3 -0.06 -0.05 -0.42 -0.04 1.67 1.10 2ythA12 ARG 21 HD2 -0.05 0.05 -0.05 -0.04 3.22 3.13 2ythA12 ARG 21 HD3 -0.03 0.01 -0.06 -0.04 3.22 3.10 2ythA12 PHE 22 H 0.18 0.45 0.21 -0.55 8.34 8.62 2ythA12 PHE 22 HA 0.03 0.10 0.66 -0.75 4.62 4.66 2ythA12 PHE 22 HB2 0.03 0.04 -0.09 -0.04 3.15 3.09 2ythA12 PHE 22 HB3 0.03 -0.13 0.05 -0.04 3.06 2.97 2ythA12 PHE 22 HD2 0.02 0.03 -0.29 -0.04 7.28 6.99 2ythA12 PHE 22 HE2 -0.21 -0.08 -0.14 -0.04 7.38 6.91 2ythA12 PHE 22 HZ -1.29 -0.02 -0.05 -0.04 7.32 5.92 2ythA12 THR 23 H 0.13 0.18 0.16 -0.55 8.28 8.20 2ythA12 THR 23 HA 0.14 0.20 0.70 -0.75 4.39 4.69 2ythA12 THR 23 HB 0.03 0.06 0.10 -0.04 4.32 4.48 2ythA12 THR 23 HG23 -0.02 -0.00 -0.01 -0.04 1.22 1.14 2ythA12 GLN 24 H 0.00 0.08 -0.25 -0.55 8.47 7.75 2ythA12 GLN 24 HA -0.31 0.22 0.86 -0.75 4.36 4.38 2ythA12 GLN 24 HB2 -0.41 0.15 -0.11 -0.04 2.15 1.74 2ythA12 GLN 24 HB3 -0.67 -0.06 0.07 -0.04 2.02 1.33 2ythA12 GLN 24 HG2 -0.32 0.08 -0.01 -0.04 2.40 2.10 2ythA12 GLN 24 HG3 -0.27 -0.29 -0.15 -0.04 2.39 1.65 2ythA12 GLN 24 HE21 -0.16 0.01 0.01 -0.04 6.97 6.79 2ythA12 GLN 24 HE22 -0.10 0.07 0.04 -0.04 7.69 7.65 2ythA12 ASN 25 H -0.79 0.26 0.10 -0.55 8.53 7.55 2ythA12 ASN 25 HA -1.13 0.12 0.35 -0.75 4.76 3.34 2ythA12 ASN 25 HB2 -0.43 0.07 0.01 -0.04 2.88 2.48 2ythA12 ASN 25 HB3 -0.94 0.09 0.11 -0.04 2.79 2.01 2ythA12 ASN 25 HD21 -0.10 0.06 -0.05 -0.04 7.03 6.90 2ythA12 ASN 25 HD22 -0.07 0.05 0.03 -0.04 7.74 7.70 2ythA12 SER 26 H -0.25 0.13 -0.08 -0.55 8.46 7.71 2ythA12 SER 26 HA -0.02 0.09 0.34 -0.75 4.49 4.15 2ythA12 SER 26 HB2 -0.04 -0.05 0.05 -0.04 3.95 3.87 2ythA12 SER 26 HB3 0.03 0.07 -0.05 -0.04 3.93 3.94 2ythA12 HIS 27 H -0.03 0.03 -0.41 -0.55 8.41 7.45 2ythA12 HIS 27 HA -0.08 0.05 0.31 -0.75 4.63 4.16 2ythA12 HIS 27 HB2 -0.07 0.15 0.13 -0.04 3.26 3.43 2ythA12 HIS 27 HB3 0.04 0.04 -0.03 -0.04 3.20 3.21 2ythA12 HIS 27 HD2 -0.03 -0.06 -0.05 -0.04 6.97 6.79 2ythA12 HIS 27 HE1 0.03 0.04 0.00 -0.04 7.75 7.78 2ythA12 LEU 28 H -0.31 0.40 -0.32 -0.55 8.37 7.59 2ythA12 LEU 28 HA -1.15 0.02 0.37 -0.75 4.35 2.83 2ythA12 LEU 28 HB2 -0.46 0.00 -0.10 -0.04 1.64 1.04 2ythA12 LEU 28 HB3 -0.34 0.19 0.12 -0.04 1.64 1.58 2ythA12 LEU 28 HG -0.09 0.02 -0.45 -0.04 1.64 1.08 2ythA12 LEU 28 HD13 -0.11 -0.02 -0.28 -0.04 0.93 0.47 2ythA12 LEU 28 HD23 0.04 0.02 -0.23 -0.04 0.89 0.67 2ythA12 HIS 29 H -0.24 0.48 0.00 -0.55 8.41 8.11 2ythA12 HIS 29 HA -0.04 0.00 0.32 -0.75 4.63 4.16 2ythA12 HIS 29 HB2 -0.06 0.06 0.17 -0.04 3.26 3.39 2ythA12 HIS 29 HB3 -0.04 0.01 -0.03 -0.04 3.20 3.10 2ythA12 HIS 29 HD2 -0.00 -0.01 -0.02 -0.04 6.97 6.89 2ythA12 HIS 29 HE1 -0.00 -0.01 -0.04 -0.04 7.75 7.66 2ythA12 SER 30 H 0.00 0.56 -0.30 -0.55 8.46 8.18 2ythA12 SER 30 HA -0.01 0.05 0.47 -0.75 4.49 4.24 2ythA12 SER 30 HB2 -0.04 0.09 0.08 -0.04 3.95 4.03 2ythA12 SER 30 HB3 -0.03 -0.02 0.00 -0.04 3.93 3.83 2ythA12 HIS 31 H -0.07 0.52 -0.06 -0.55 8.41 8.26 2ythA12 HIS 31 HA -0.09 -0.01 0.39 -0.75 4.63 4.17 2ythA12 HIS 31 HB2 -0.14 -0.02 0.12 -0.04 3.26 3.19 2ythA12 HIS 31 HB3 -0.50 0.11 0.29 -0.04 3.20 3.06 2ythA12 HIS 31 HD2 -0.03 -0.00 -0.12 -0.04 6.97 6.78 2ythA12 HIS 31 HE1 0.06 0.03 -0.04 -0.04 7.75 7.76 2ythA12 GLN 32 H -0.02 0.61 -0.30 -0.55 8.47 8.22 2ythA12 GLN 32 HA -0.12 -0.09 0.32 -0.75 4.36 3.72 2ythA12 GLN 32 HB2 0.02 0.28 0.06 -0.04 2.15 2.47 2ythA12 GLN 32 HB3 0.07 -0.07 0.00 -0.04 2.02 1.98 2ythA12 GLN 32 HG2 0.17 -0.18 0.02 -0.04 2.40 2.38 2ythA12 GLN 32 HG3 0.10 0.23 -0.02 -0.04 2.39 2.66 2ythA12 GLN 32 HE21 0.14 -0.05 -0.19 -0.04 6.97 6.82 2ythA12 GLN 32 HE22 0.23 0.01 -0.06 -0.04 7.69 7.83 2ythA12 ARG 33 H -0.10 0.52 -0.48 -0.55 8.46 7.85 2ythA12 ARG 33 HA -0.05 -0.04 0.36 -0.75 4.34 3.85 2ythA12 ARG 33 HB2 -0.08 0.21 0.16 -0.04 1.90 2.15 2ythA12 ARG 33 HB3 -0.06 -0.05 0.01 -0.04 1.80 1.66 2ythA12 ARG 33 HG2 -0.03 -0.07 0.08 -0.04 1.67 1.61 2ythA12 ARG 33 HG3 -0.04 0.11 0.18 -0.04 1.67 1.88 2ythA12 ARG 33 HD2 -0.03 -0.02 0.03 -0.04 3.22 3.16 2ythA12 ARG 33 HD3 -0.03 -0.02 0.03 -0.04 3.22 3.16 2ythA12 VAL 34 H -0.27 0.60 -0.18 -0.55 8.24 7.84 2ythA12 VAL 34 HA -0.12 0.00 0.36 -0.75 4.13 3.61 2ythA12 VAL 34 HB -0.20 -0.04 0.05 -0.04 2.12 1.89 2ythA12 VAL 34 HG13 -0.16 0.02 0.12 -0.04 0.97 0.91 2ythA12 VAL 34 HG23 -0.87 -0.06 -0.04 -0.04 0.95 -0.06 2ythA12 HIS 35 H -0.32 0.49 -0.27 -0.55 8.41 7.76 2ythA12 HIS 35 HA -0.04 0.06 0.46 -0.75 4.63 4.36 2ythA12 HIS 35 HB2 -0.05 0.13 0.13 -0.04 3.26 3.43 2ythA12 HIS 35 HB3 -0.02 -0.03 0.06 -0.04 3.20 3.17 2ythA12 HIS 35 HD2 -0.02 -0.04 0.07 -0.04 6.97 6.94 2ythA12 HIS 35 HE1 0.08 0.03 -0.10 -0.04 7.75 7.72 2ythA12 THR 36 H -0.01 0.40 -0.22 -0.55 8.28 7.91 2ythA12 THR 36 HA 0.00 -0.05 0.34 -0.75 4.39 3.93 2ythA12 THR 36 HB 0.00 -0.08 0.25 -0.04 4.32 4.46 2ythA12 THR 36 HG23 -0.02 0.04 0.07 -0.04 1.22 1.27 2ythA12 GLY 37 H 0.06 0.00 -0.65 -0.55 8.43 7.30 2ythA12 GLY 37 HA2 0.01 0.23 0.86 -0.51 4.01 4.60 2ythA12 GLY 37 HA3 0.02 0.01 0.28 -0.51 4.01 3.81 2ythA12 GLU 38 H 0.01 0.22 -0.31 -0.55 8.60 7.97 2ythA12 GLU 38 HA 0.01 0.15 0.92 -0.75 4.29 4.61 2ythA12 GLU 38 HB2 0.00 -0.04 0.01 -0.04 2.09 2.02 2ythA12 GLU 38 HB3 -0.00 0.08 -0.12 -0.04 1.99 1.91 2ythA12 GLU 38 HG2 0.01 0.04 -0.03 -0.04 2.34 2.32 2ythA12 GLU 38 HG3 0.02 -0.06 -0.25 -0.04 2.34 2.01 2ythA12 LYS 39 H 0.00 0.14 0.07 -0.55 8.42 8.08 2ythA12 LYS 39 HA -0.00 0.18 0.63 -0.75 4.32 4.38 2ythA12 LYS 39 HB2 -0.00 0.02 -0.05 -0.04 1.87 1.80 2ythA12 LYS 39 HB3 -0.00 0.03 -0.01 -0.04 1.79 1.76 2ythA12 LYS 39 HG2 -0.00 -0.01 0.06 -0.04 1.46 1.47 2ythA12 LYS 39 HG3 -0.00 -0.03 -0.20 -0.04 1.46 1.19 2ythA12 LYS 39 HD2 -0.00 0.02 -0.23 -0.04 1.69 1.44 2ythA12 LYS 39 HD3 -0.00 0.03 -0.04 -0.04 1.68 1.62 2ythA12 LYS 39 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.96 2ythA12 LYS 39 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.95 2ythA12 PRO 40 HA -0.01 0.08 0.40 -0.51 4.44 4.40 2ythA12 PRO 40 HB2 -0.01 0.03 -0.01 -0.04 2.28 2.25 2ythA12 PRO 40 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 2ythA12 PRO 40 HG2 -0.00 0.07 0.10 -0.04 2.03 2.15 2ythA12 PRO 40 HG3 -0.00 0.04 0.09 -0.04 2.03 2.11 2ythA12 PRO 40 HD2 -0.00 0.09 0.22 -0.04 3.68 3.95 2ythA12 PRO 40 HD3 -0.00 0.21 0.22 -0.04 3.65 4.04 2ythA12 SER 41 H -0.00 0.14 -0.19 -0.55 8.46 7.87 2ythA12 SER 41 HA -0.00 0.04 0.42 -0.75 4.49 4.19 2ythA12 SER 41 HB2 -0.00 0.05 0.03 -0.04 3.95 3.99 2ythA12 SER 41 HB3 -0.00 0.15 -0.17 -0.04 3.93 3.87 2ythA12 GLY 42 H -0.00 0.11 0.06 -0.55 8.43 8.06 2ythA12 GLY 42 HA2 -0.00 0.12 0.71 -0.51 4.01 4.33 2ythA12 GLY 42 HA3 -0.00 0.04 0.33 -0.51 4.01 3.87 2ythA12 PRO 43 HA -0.00 0.04 0.42 -0.51 4.44 4.39 2ythA12 PRO 43 HB2 -0.00 -0.08 0.06 -0.04 2.28 2.21 2ythA12 PRO 43 HB3 -0.00 0.00 0.12 -0.04 2.02 2.10 2ythA12 PRO 43 HG2 -0.00 0.35 0.07 -0.04 2.03 2.40 2ythA12 PRO 43 HG3 -0.00 -0.01 0.07 -0.04 2.03 2.05 2ythA12 PRO 43 HD2 -0.00 0.08 0.21 -0.04 3.68 3.93 2ythA12 PRO 43 HD3 -0.00 0.11 0.19 -0.04 3.65 3.91 2ythA12 SER 44 H -0.00 0.06 0.15 -0.55 8.46 8.12 2ythA12 SER 44 HA -0.00 0.07 0.36 -0.75 4.49 4.17 2ythA12 SER 44 HB2 -0.00 -0.07 0.17 -0.04 3.95 4.01 2ythA12 SER 44 HB3 -0.00 0.01 -0.01 -0.04 3.93 3.90 2ythA12 SER 45 H 0.00 -0.04 -0.11 -0.55 8.46 7.76 2ythA12 SER 45 HA 0.00 0.11 0.59 -0.75 4.49 4.44 2ythA12 SER 45 HB2 0.00 0.03 0.06 -0.04 3.95 4.00 2ythA12 SER 45 HB3 0.00 -0.04 0.04 -0.04 3.93 3.89 2ythA12 GLY 46 H 0.00 0.07 0.04 -0.55 8.43 7.99 2ythA12 GLY 46 HA2 0.00 0.28 0.72 -0.51 4.01 4.50 2ythA12 GLY 46 HA3 0.00 0.06 0.14 -0.51 4.01 3.71