============================================================================= 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. TYR 13 0.840 1.708 13.388 -2.920 -99.200 -91.000 PHE 22 1.000 -1.442 7.781 2.578 -99.200 -91.000 HIS 29 0.900 7.133 7.535 -2.336 -99.200 -91.000 HIS 31 0.900 -1.137 3.062 3.279 -99.200 -91.000 HIS 35 0.900 -1.888 -1.476 1.276 -99.200 -91.000 HIS 40 0.900 -2.782 -17.216 3.274 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytoA8 GLY 1 HA2 -0.00 -0.03 0.17 -0.51 4.01 3.63 2ytoA8 GLY 1 HA3 -0.00 -0.03 0.11 -0.51 4.01 3.58 2ytoA8 SER 2 H -0.00 0.21 0.04 -0.55 8.46 8.16 2ytoA8 SER 2 HA -0.00 0.07 0.67 -0.75 4.49 4.48 2ytoA8 SER 2 HB2 -0.00 -0.08 0.02 -0.04 3.95 3.84 2ytoA8 SER 2 HB3 -0.00 0.13 -0.23 -0.04 3.93 3.79 2ytoA8 SER 3 H -0.00 0.14 0.10 -0.55 8.46 8.16 2ytoA8 SER 3 HA -0.00 0.12 0.43 -0.75 4.49 4.28 2ytoA8 SER 3 HB2 -0.00 0.01 0.11 -0.04 3.95 4.03 2ytoA8 SER 3 HB3 -0.00 -0.07 0.02 -0.04 3.93 3.84 2ytoA8 GLY 4 H -0.00 -0.01 -0.06 -0.55 8.43 7.81 2ytoA8 GLY 4 HA2 -0.00 -0.01 0.26 -0.51 4.01 3.74 2ytoA8 GLY 4 HA3 -0.00 0.15 0.39 -0.51 4.01 4.04 2ytoA8 SER 5 H -0.00 0.06 0.01 -0.55 8.46 7.99 2ytoA8 SER 5 HA -0.00 0.21 0.90 -0.75 4.49 4.84 2ytoA8 SER 5 HB2 -0.00 0.09 -0.02 -0.04 3.95 3.98 2ytoA8 SER 5 HB3 -0.00 0.01 -0.07 -0.04 3.93 3.82 2ytoA8 SER 6 H -0.01 0.19 0.11 -0.55 8.46 8.21 2ytoA8 SER 6 HA -0.01 0.09 0.55 -0.75 4.49 4.37 2ytoA8 SER 6 HB2 -0.01 0.04 0.10 -0.04 3.95 4.04 2ytoA8 SER 6 HB3 -0.01 -0.02 -0.00 -0.04 3.93 3.86 2ytoA8 GLY 7 H -0.01 0.11 0.01 -0.55 8.43 8.00 2ytoA8 GLY 7 HA2 -0.01 0.07 0.42 -0.51 4.01 3.97 2ytoA8 GLY 7 HA3 -0.01 0.08 0.33 -0.51 4.01 3.91 2ytoA8 THR 8 H -0.02 0.25 0.08 -0.55 8.28 8.04 2ytoA8 THR 8 HA -0.02 0.14 0.89 -0.75 4.39 4.64 2ytoA8 THR 8 HB -0.03 -0.00 0.01 -0.04 4.32 4.26 2ytoA8 THR 8 HG23 -0.02 0.06 -0.19 -0.04 1.22 1.03 2ytoA8 GLY 9 H -0.03 0.14 -0.01 -0.55 8.43 7.98 2ytoA8 GLY 9 HA2 -0.05 -0.05 0.35 -0.51 4.01 3.75 2ytoA8 GLY 9 HA3 -0.05 0.21 0.86 -0.51 4.01 4.52 2ytoA8 GLU 10 H -0.04 0.14 0.02 -0.55 8.60 8.17 2ytoA8 GLU 10 HA -0.03 0.27 0.91 -0.75 4.29 4.68 2ytoA8 GLU 10 HB2 -0.03 -0.05 0.14 -0.04 2.09 2.11 2ytoA8 GLU 10 HB3 -0.03 0.03 0.15 -0.04 1.99 2.10 2ytoA8 GLU 10 HG2 -0.02 0.04 -0.01 -0.04 2.34 2.31 2ytoA8 GLU 10 HG3 -0.03 0.04 -0.28 -0.04 2.34 2.04 2ytoA8 LYS 11 H -0.04 0.29 -0.10 -0.55 8.42 8.01 2ytoA8 LYS 11 HA -0.05 0.21 0.82 -0.75 4.32 4.56 2ytoA8 LYS 11 HB2 -0.03 -0.07 -0.19 -0.04 1.87 1.54 2ytoA8 LYS 11 HB3 0.02 0.18 -0.26 -0.04 1.79 1.69 2ytoA8 LYS 11 HG2 0.02 -0.20 -0.63 -0.04 1.46 0.62 2ytoA8 LYS 11 HG3 0.00 0.09 -0.06 -0.04 1.46 1.45 2ytoA8 LYS 11 HD2 -0.03 0.28 -0.48 -0.04 1.69 1.42 2ytoA8 LYS 11 HD3 -0.05 -0.12 -0.38 -0.04 1.68 1.09 2ytoA8 LYS 11 HE2 -0.04 0.06 -0.13 -0.04 2.99 2.83 2ytoA8 LYS 11 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.89 2ytoA8 PRO 12 HA -0.25 0.09 0.41 -0.51 4.44 4.17 2ytoA8 PRO 12 HB2 -1.12 -0.02 0.02 -0.04 2.28 1.12 2ytoA8 PRO 12 HB3 -0.32 0.01 0.12 -0.04 2.02 1.79 2ytoA8 PRO 12 HG2 -0.47 0.03 -0.02 -0.04 2.03 1.53 2ytoA8 PRO 12 HG3 -0.17 0.06 0.15 -0.04 2.03 2.03 2ytoA8 PRO 12 HD2 -0.03 0.09 0.26 -0.04 3.68 3.95 2ytoA8 PRO 12 HD3 -0.09 0.12 0.22 -0.04 3.65 3.86 2ytoA8 TYR 13 H -0.07 0.19 -0.34 -0.55 8.29 7.52 2ytoA8 TYR 13 HA 0.04 0.22 0.79 -0.75 4.56 4.86 2ytoA8 TYR 13 HB2 0.14 0.01 -0.09 -0.04 3.06 3.08 2ytoA8 TYR 13 HB3 0.07 -0.05 0.05 -0.04 2.98 3.01 2ytoA8 TYR 13 HD2 0.02 0.14 -0.33 -0.04 7.15 6.94 2ytoA8 TYR 13 HE2 -0.01 0.00 -0.05 -0.04 6.85 6.75 2ytoA8 LYS 14 H 0.24 0.24 0.10 -0.55 8.42 8.45 2ytoA8 LYS 14 HA 0.07 0.17 0.48 -0.75 4.32 4.29 2ytoA8 LYS 14 HB2 0.00 0.14 -0.15 -0.04 1.87 1.82 2ytoA8 LYS 14 HB3 0.05 0.03 -0.16 -0.04 1.79 1.67 2ytoA8 LYS 14 HG2 0.02 0.24 -0.22 -0.04 1.46 1.46 2ytoA8 LYS 14 HG3 -0.05 -0.27 -0.44 -0.04 1.46 0.66 2ytoA8 LYS 14 HD2 -0.05 0.00 -0.17 -0.04 1.69 1.43 2ytoA8 LYS 14 HD3 -0.04 -0.02 -0.09 -0.04 1.68 1.49 2ytoA8 LYS 14 HE2 -0.00 -0.00 -0.11 -0.04 2.99 2.84 2ytoA8 LYS 14 HE3 -0.00 0.03 -0.09 -0.04 2.99 2.89 2ytoA8 CYS 15 H 0.14 0.39 0.17 -0.55 8.50 8.65 2ytoA8 CYS 15 HA 0.27 0.14 0.49 -0.75 4.58 4.72 2ytoA8 CYS 15 HB2 0.53 0.21 0.22 -0.04 2.97 3.89 2ytoA8 CYS 15 HB3 0.27 -0.34 0.14 -0.04 2.97 2.99 2ytoA8 SER 16 H 0.15 -0.02 0.24 -0.55 8.46 8.29 2ytoA8 SER 16 HA 0.06 0.30 0.86 -0.75 4.49 4.95 2ytoA8 SER 16 HB2 0.03 0.07 0.02 -0.04 3.95 4.02 2ytoA8 SER 16 HB3 0.06 0.09 -0.04 -0.04 3.93 3.99 2ytoA8 ASP 17 H 0.06 -0.13 0.19 -0.55 8.40 7.97 2ytoA8 ASP 17 HA -0.08 0.18 0.47 -0.75 4.63 4.45 2ytoA8 ASP 17 HB2 -0.24 0.03 0.13 -0.04 2.71 2.59 2ytoA8 ASP 17 HB3 -0.50 -0.11 0.15 -0.04 2.70 2.20 2ytoA8 CYS 18 H 0.13 -0.23 -0.09 -0.55 8.50 7.77 2ytoA8 CYS 18 HA 0.04 0.30 0.86 -0.75 4.58 5.03 2ytoA8 CYS 18 HB2 0.14 0.08 -0.06 -0.04 2.97 3.09 2ytoA8 CYS 18 HB3 0.22 0.03 -0.09 -0.04 2.97 3.09 2ytoA8 GLY 19 H 0.15 -0.27 -0.18 -0.55 8.43 7.58 2ytoA8 GLY 19 HA2 0.04 0.20 0.10 -0.51 4.01 3.85 2ytoA8 GLY 19 HA3 0.02 0.28 0.71 -0.51 4.01 4.51 2ytoA8 LYS 20 H 0.00 -0.06 0.11 -0.55 8.42 7.92 2ytoA8 LYS 20 HA -0.25 0.26 0.91 -0.75 4.32 4.48 2ytoA8 LYS 20 HB2 -0.17 -0.02 -0.16 -0.04 1.87 1.48 2ytoA8 LYS 20 HB3 -0.74 -0.06 0.07 -0.04 1.79 1.01 2ytoA8 LYS 20 HG2 -0.68 0.08 -0.13 -0.04 1.46 0.70 2ytoA8 LYS 20 HG3 -0.24 0.08 0.01 -0.04 1.46 1.26 2ytoA8 LYS 20 HD2 -0.17 -0.01 -0.06 -0.04 1.69 1.41 2ytoA8 LYS 20 HD3 -0.21 -0.02 -0.07 -0.04 1.68 1.34 2ytoA8 LYS 20 HE2 -0.09 0.03 -0.03 -0.04 2.99 2.86 2ytoA8 LYS 20 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 2ytoA8 ALA 21 H -0.28 0.22 0.10 -0.55 8.40 7.89 2ytoA8 ALA 21 HA -0.17 0.18 0.71 -0.75 4.34 4.31 2ytoA8 ALA 21 HB3 -0.11 0.03 0.04 -0.04 1.41 1.32 2ytoA8 PHE 22 H 0.09 0.43 -0.08 -0.55 8.34 8.23 2ytoA8 PHE 22 HA 0.01 0.16 0.90 -0.75 4.62 4.94 2ytoA8 PHE 22 HB2 0.07 -0.00 -0.09 -0.04 3.15 3.08 2ytoA8 PHE 22 HB3 0.01 -0.09 -0.05 -0.04 3.06 2.90 2ytoA8 PHE 22 HD2 -0.01 -0.09 -0.13 -0.04 7.28 7.01 2ytoA8 PHE 22 HE2 -0.12 -0.10 -0.00 -0.04 7.38 7.12 2ytoA8 PHE 22 HZ -1.33 -0.05 -0.02 -0.04 7.32 5.88 2ytoA8 THR 23 H 0.14 0.19 0.12 -0.55 8.28 8.19 2ytoA8 THR 23 HA 0.08 0.10 0.47 -0.75 4.39 4.28 2ytoA8 THR 23 HB 0.04 0.05 0.12 -0.04 4.32 4.50 2ytoA8 THR 23 HG23 0.08 -0.02 0.04 -0.04 1.22 1.28 2ytoA8 ARG 24 H 0.19 0.03 -0.19 -0.55 8.46 7.93 2ytoA8 ARG 24 HA 0.24 0.29 0.93 -0.75 4.34 5.05 2ytoA8 ARG 24 HB2 0.03 -0.13 0.03 -0.04 1.90 1.80 2ytoA8 ARG 24 HB3 0.02 -0.02 0.08 -0.04 1.80 1.85 2ytoA8 ARG 24 HG2 0.08 0.16 -0.23 -0.04 1.67 1.64 2ytoA8 ARG 24 HG3 0.07 -0.02 -0.08 -0.04 1.67 1.59 2ytoA8 ARG 24 HD2 0.03 0.00 0.01 -0.04 3.22 3.22 2ytoA8 ARG 24 HD3 0.04 0.07 -0.02 -0.04 3.22 3.27 2ytoA8 LYS 25 H -0.12 0.24 0.12 -0.55 8.42 8.11 2ytoA8 LYS 25 HA -1.49 0.14 0.33 -0.75 4.32 2.54 2ytoA8 LYS 25 HB2 -0.62 0.10 0.13 -0.04 1.87 1.44 2ytoA8 LYS 25 HB3 -0.31 -0.04 0.12 -0.04 1.79 1.52 2ytoA8 LYS 25 HG2 -0.31 0.05 -0.01 -0.04 1.46 1.14 2ytoA8 LYS 25 HG3 -1.01 -0.08 -0.07 -0.04 1.46 0.25 2ytoA8 LYS 25 HD2 -0.81 -0.02 0.03 -0.04 1.69 0.85 2ytoA8 LYS 25 HD3 -0.53 0.05 0.02 -0.04 1.68 1.17 2ytoA8 LYS 25 HE2 -0.17 -0.02 -0.00 -0.04 2.99 2.76 2ytoA8 LYS 25 HE3 -0.05 0.04 0.01 -0.04 2.99 2.94 2ytoA8 SER 26 H -0.17 0.13 -0.13 -0.55 8.46 7.74 2ytoA8 SER 26 HA -0.07 0.07 0.39 -0.75 4.49 4.12 2ytoA8 SER 26 HB2 -0.04 0.07 -0.01 -0.04 3.95 3.93 2ytoA8 SER 26 HB3 -0.03 0.07 0.10 -0.04 3.93 4.02 2ytoA8 GLY 27 H -0.12 0.08 -0.29 -0.55 8.43 7.55 2ytoA8 GLY 27 HA2 -0.19 0.04 0.28 -0.51 4.01 3.64 2ytoA8 GLY 27 HA3 -0.15 0.03 0.25 -0.51 4.01 3.63 2ytoA8 LEU 28 H -0.46 0.36 -0.75 -0.55 8.37 6.98 2ytoA8 LEU 28 HA -1.11 0.08 0.67 -0.75 4.35 3.23 2ytoA8 LEU 28 HB2 -0.02 -0.06 -0.02 -0.04 1.64 1.50 2ytoA8 LEU 28 HB3 -0.36 0.21 0.16 -0.04 1.64 1.61 2ytoA8 LEU 28 HG -0.06 0.02 -0.28 -0.04 1.64 1.29 2ytoA8 LEU 28 HD13 0.23 0.00 -0.08 -0.04 0.93 1.04 2ytoA8 LEU 28 HD23 0.04 0.01 -0.05 -0.04 0.89 0.86 2ytoA8 HIS 29 H -0.31 0.44 0.20 -0.55 8.41 8.19 2ytoA8 HIS 29 HA -0.10 0.04 0.42 -0.75 4.63 4.23 2ytoA8 HIS 29 HB2 -0.13 -0.05 0.24 -0.04 3.26 3.28 2ytoA8 HIS 29 HB3 -0.09 0.03 0.01 -0.04 3.20 3.11 2ytoA8 HIS 29 HD2 -0.07 0.00 0.01 -0.04 6.97 6.87 2ytoA8 HIS 29 HE1 -0.08 0.01 -0.02 -0.04 7.75 7.61 2ytoA8 ILE 30 H -0.04 0.44 0.01 -0.55 8.25 8.11 2ytoA8 ILE 30 HA -0.04 0.06 0.37 -0.75 4.18 3.82 2ytoA8 ILE 30 HB -0.07 0.03 -0.06 -0.04 1.89 1.75 2ytoA8 ILE 30 HG12 -0.03 0.02 -0.02 -0.04 1.49 1.42 2ytoA8 ILE 30 HG13 -0.02 0.00 0.01 -0.04 1.21 1.15 2ytoA8 ILE 30 HG23 -0.03 0.00 -0.07 -0.04 0.93 0.79 2ytoA8 ILE 30 HD13 -0.03 -0.01 -0.08 -0.04 0.88 0.72 2ytoA8 HIS 31 H -0.14 0.19 -0.58 -0.55 8.41 7.34 2ytoA8 HIS 31 HA -0.13 0.02 0.39 -0.75 4.63 4.15 2ytoA8 HIS 31 HB2 -0.32 0.08 0.19 -0.04 3.26 3.18 2ytoA8 HIS 31 HB3 -0.52 0.06 0.30 -0.04 3.20 3.00 2ytoA8 HIS 31 HD2 0.21 -0.04 0.01 -0.04 6.97 7.10 2ytoA8 HIS 31 HE1 0.02 0.03 -0.04 -0.04 7.75 7.72 2ytoA8 GLN 32 H -0.09 0.72 -0.10 -0.55 8.47 8.46 2ytoA8 GLN 32 HA -0.15 -0.10 0.41 -0.75 4.36 3.76 2ytoA8 GLN 32 HB2 -0.00 0.27 0.24 -0.04 2.15 2.62 2ytoA8 GLN 32 HB3 0.02 -0.04 0.02 -0.04 2.02 1.97 2ytoA8 GLN 32 HG2 0.08 0.03 0.11 -0.04 2.40 2.58 2ytoA8 GLN 32 HG3 0.08 -0.03 0.02 -0.04 2.39 2.42 2ytoA8 GLN 32 HE21 0.08 0.04 0.02 -0.04 6.97 7.07 2ytoA8 GLN 32 HE22 0.08 -0.03 0.04 -0.04 7.69 7.74 2ytoA8 GLN 33 H -0.09 0.34 -0.27 -0.55 8.47 7.91 2ytoA8 GLN 33 HA -0.04 -0.01 0.36 -0.75 4.36 3.91 2ytoA8 GLN 33 HB2 -0.06 0.26 0.15 -0.04 2.15 2.45 2ytoA8 GLN 33 HB3 -0.05 0.00 0.01 -0.04 2.02 1.95 2ytoA8 GLN 33 HG2 -0.05 0.04 0.08 -0.04 2.40 2.44 2ytoA8 GLN 33 HG3 -0.04 -0.06 0.04 -0.04 2.39 2.29 2ytoA8 GLN 33 HE21 -0.03 -0.02 0.01 -0.04 6.97 6.88 2ytoA8 GLN 33 HE22 -0.03 -0.01 0.02 -0.04 7.69 7.62 2ytoA8 SER 34 H -0.19 0.30 -0.38 -0.55 8.46 7.65 2ytoA8 SER 34 HA -0.08 -0.02 0.28 -0.75 4.49 3.92 2ytoA8 SER 34 HB2 -0.15 -0.04 0.13 -0.04 3.95 3.86 2ytoA8 SER 34 HB3 -0.46 0.07 0.15 -0.04 3.93 3.64 2ytoA8 HIS 35 H -0.42 0.25 -0.13 -0.55 8.41 7.56 2ytoA8 HIS 35 HA -0.04 -0.05 0.33 -0.75 4.63 4.12 2ytoA8 HIS 35 HB2 -0.08 0.18 0.19 -0.04 3.26 3.51 2ytoA8 HIS 35 HB3 -0.04 -0.06 0.02 -0.04 3.20 3.08 2ytoA8 HIS 35 HD2 -0.10 -0.03 0.09 -0.04 6.97 6.88 2ytoA8 HIS 35 HE1 0.08 0.01 -0.06 -0.04 7.75 7.74 2ytoA8 THR 36 H 0.04 0.30 -0.18 -0.55 8.28 7.90 2ytoA8 THR 36 HA 0.03 -0.04 0.59 -0.75 4.39 4.21 2ytoA8 THR 36 HB 0.01 -0.02 0.05 -0.04 4.32 4.31 2ytoA8 THR 36 HG23 0.02 -0.02 -0.00 -0.04 1.22 1.18 2ytoA8 GLY 37 H 0.02 0.09 0.17 -0.55 8.43 8.15 2ytoA8 GLY 37 HA2 0.00 0.07 0.49 -0.51 4.01 4.06 2ytoA8 GLY 37 HA3 0.01 0.06 0.39 -0.51 4.01 3.96 2ytoA8 GLU 38 H 0.02 0.23 0.08 -0.55 8.60 8.38 2ytoA8 GLU 38 HA 0.03 0.24 0.88 -0.75 4.29 4.67 2ytoA8 GLU 38 HB2 0.02 0.00 0.19 -0.04 2.09 2.26 2ytoA8 GLU 38 HB3 0.01 0.00 0.04 -0.04 1.99 2.00 2ytoA8 GLU 38 HG2 0.02 0.02 -0.03 -0.04 2.34 2.32 2ytoA8 GLU 38 HG3 0.01 -0.01 0.06 -0.04 2.34 2.36 2ytoA8 ARG 39 H 0.03 0.08 -0.32 -0.55 8.46 7.70 2ytoA8 ARG 39 HA 0.06 0.06 0.57 -0.75 4.34 4.26 2ytoA8 ARG 39 HB2 0.04 0.16 0.14 -0.04 1.90 2.20 2ytoA8 ARG 39 HB3 0.03 -0.03 0.12 -0.04 1.80 1.88 2ytoA8 ARG 39 HG2 0.02 -0.03 -0.28 -0.04 1.67 1.33 2ytoA8 ARG 39 HG3 0.03 0.00 -0.00 -0.04 1.67 1.66 2ytoA8 ARG 39 HD2 -0.00 -0.02 -0.05 -0.04 3.22 3.10 2ytoA8 ARG 39 HD3 0.02 0.09 -0.00 -0.04 3.22 3.28 2ytoA8 HIS 40 H 0.11 0.19 0.17 -0.55 8.41 8.34 2ytoA8 HIS 40 HA 0.00 0.14 0.90 -0.75 4.63 4.92 2ytoA8 HIS 40 HB2 0.00 0.06 -0.10 -0.04 3.26 3.18 2ytoA8 HIS 40 HB3 0.01 -0.01 0.13 -0.04 3.20 3.28 2ytoA8 HIS 40 HD2 0.00 0.00 0.01 -0.04 6.97 6.94 2ytoA8 HIS 40 HE1 0.00 -0.05 -0.13 -0.04 7.75 7.53 2ytoA8 SER 41 H -0.27 0.21 0.14 -0.55 8.46 7.99 2ytoA8 SER 41 HA -0.11 0.22 0.90 -0.75 4.49 4.75 2ytoA8 SER 41 HB2 -0.05 0.03 -0.12 -0.04 3.95 3.76 2ytoA8 SER 41 HB3 -0.09 0.02 -0.03 -0.04 3.93 3.78 2ytoA8 GLY 42 H -0.07 0.17 0.05 -0.55 8.43 8.03 2ytoA8 GLY 42 HA2 -0.11 0.25 0.97 -0.51 4.01 4.61 2ytoA8 GLY 42 HA3 -0.05 0.03 0.33 -0.51 4.01 3.82 2ytoA8 PRO 43 HA -0.03 0.10 0.43 -0.51 4.44 4.43 2ytoA8 PRO 43 HB2 -0.02 0.05 0.04 -0.04 2.28 2.31 2ytoA8 PRO 43 HB3 -0.03 0.02 0.08 -0.04 2.02 2.04 2ytoA8 PRO 43 HG2 -0.04 0.05 -0.01 -0.04 2.03 1.99 2ytoA8 PRO 43 HG3 -0.05 0.05 0.02 -0.04 2.03 2.01 2ytoA8 PRO 43 HD2 -0.08 0.18 0.18 -0.04 3.68 3.91 2ytoA8 PRO 43 HD3 -0.09 0.09 -0.29 -0.04 3.65 3.32 2ytoA8 SER 44 H -0.03 0.03 -0.58 -0.55 8.46 7.34 2ytoA8 SER 44 HA -0.01 0.23 0.74 -0.75 4.49 4.69 2ytoA8 SER 44 HB2 -0.01 -0.03 0.02 -0.04 3.95 3.88 2ytoA8 SER 44 HB3 -0.01 -0.01 0.10 -0.04 3.93 3.97 2ytoA8 SER 45 H -0.01 0.21 -0.54 -0.55 8.46 7.57 2ytoA8 SER 45 HA -0.00 0.15 0.83 -0.75 4.49 4.72 2ytoA8 SER 45 HB2 -0.00 -0.10 0.08 -0.04 3.95 3.89 2ytoA8 SER 45 HB3 -0.01 0.03 0.02 -0.04 3.93 3.94 2ytoA8 GLY 46 H -0.00 0.08 0.05 -0.55 8.43 8.02 2ytoA8 GLY 46 HA2 -0.00 0.04 0.15 -0.51 4.01 3.69 2ytoA8 GLY 46 HA3 -0.00 0.26 0.64 -0.51 4.01 4.39