============================================================================= 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 1.376 13.392 -3.112 -99.200 -91.000 PHE 22 1.000 -1.557 7.763 2.318 -99.200 -91.000 HIS 29 0.900 7.297 7.492 -2.211 -99.200 -91.000 HIS 31 0.900 -1.398 3.146 3.437 -99.200 -91.000 HIS 35 0.900 -1.844 -1.498 1.588 -99.200 -91.000 HIS 40 0.900 0.420 -14.741 0.367 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytoA11 GLY 1 HA2 -0.00 -0.00 0.18 -0.51 4.01 3.67 2ytoA11 GLY 1 HA3 -0.00 -0.06 0.18 -0.51 4.01 3.61 2ytoA11 SER 2 H -0.00 0.13 0.09 -0.55 8.46 8.13 2ytoA11 SER 2 HA -0.00 -0.01 0.33 -0.75 4.49 4.05 2ytoA11 SER 2 HB2 -0.00 -0.04 0.19 -0.04 3.95 4.06 2ytoA11 SER 2 HB3 -0.00 -0.03 0.02 -0.04 3.93 3.88 2ytoA11 SER 3 H -0.00 0.02 -0.31 -0.55 8.46 7.62 2ytoA11 SER 3 HA -0.00 0.22 0.88 -0.75 4.49 4.83 2ytoA11 SER 3 HB2 -0.00 -0.07 0.07 -0.04 3.95 3.90 2ytoA11 SER 3 HB3 -0.00 0.21 -0.15 -0.04 3.93 3.94 2ytoA11 GLY 4 H -0.01 0.23 0.12 -0.55 8.43 8.23 2ytoA11 GLY 4 HA2 -0.01 0.00 0.35 -0.51 4.01 3.84 2ytoA11 GLY 4 HA3 -0.01 0.12 0.37 -0.51 4.01 3.99 2ytoA11 SER 5 H -0.01 0.14 0.11 -0.55 8.46 8.15 2ytoA11 SER 5 HA -0.01 0.12 0.68 -0.75 4.49 4.52 2ytoA11 SER 5 HB2 -0.01 -0.02 0.08 -0.04 3.95 3.96 2ytoA11 SER 5 HB3 -0.01 -0.03 0.04 -0.04 3.93 3.89 2ytoA11 SER 6 H -0.01 0.20 0.14 -0.55 8.46 8.25 2ytoA11 SER 6 HA -0.01 0.12 0.85 -0.75 4.49 4.69 2ytoA11 SER 6 HB2 -0.01 -0.01 0.06 -0.04 3.95 3.95 2ytoA11 SER 6 HB3 -0.01 0.04 0.00 -0.04 3.93 3.92 2ytoA11 GLY 7 H -0.01 0.18 -0.02 -0.55 8.43 8.03 2ytoA11 GLY 7 HA2 -0.01 -0.04 0.40 -0.51 4.01 3.85 2ytoA11 GLY 7 HA3 -0.01 0.19 0.71 -0.51 4.01 4.39 2ytoA11 THR 8 H -0.01 0.17 0.17 -0.55 8.28 8.06 2ytoA11 THR 8 HA -0.02 0.20 0.78 -0.75 4.39 4.60 2ytoA11 THR 8 HB -0.02 0.02 0.12 -0.04 4.32 4.40 2ytoA11 THR 8 HG23 -0.02 0.01 -0.20 -0.04 1.22 0.97 2ytoA11 GLY 9 H -0.02 0.16 0.14 -0.55 8.43 8.16 2ytoA11 GLY 9 HA2 -0.02 0.24 0.89 -0.51 4.01 4.61 2ytoA11 GLY 9 HA3 -0.02 0.02 0.26 -0.51 4.01 3.76 2ytoA11 GLU 10 H -0.02 0.16 0.09 -0.55 8.60 8.29 2ytoA11 GLU 10 HA -0.05 0.17 0.77 -0.75 4.29 4.43 2ytoA11 GLU 10 HB2 -0.03 -0.01 0.25 -0.04 2.09 2.25 2ytoA11 GLU 10 HB3 -0.06 0.04 0.11 -0.04 1.99 2.05 2ytoA11 GLU 10 HG2 -0.02 -0.05 -0.08 -0.04 2.34 2.15 2ytoA11 GLU 10 HG3 -0.02 0.02 0.03 -0.04 2.34 2.32 2ytoA11 LYS 11 H -0.06 0.31 -0.05 -0.55 8.42 8.07 2ytoA11 LYS 11 HA -0.10 0.26 0.99 -0.75 4.32 4.72 2ytoA11 LYS 11 HB2 0.00 0.07 -0.08 -0.04 1.87 1.81 2ytoA11 LYS 11 HB3 -0.02 -0.09 -0.29 -0.04 1.79 1.35 2ytoA11 LYS 11 HG2 -0.04 0.06 0.12 -0.04 1.46 1.55 2ytoA11 LYS 11 HG3 -0.04 -0.02 -0.00 -0.04 1.46 1.35 2ytoA11 LYS 11 HD2 -0.04 -0.04 -0.13 -0.04 1.69 1.44 2ytoA11 LYS 11 HD3 -0.04 -0.08 -0.46 -0.04 1.68 1.06 2ytoA11 LYS 11 HE2 -0.03 -0.20 0.10 -0.04 2.99 2.82 2ytoA11 LYS 11 HE3 -0.03 0.06 0.04 -0.04 2.99 3.01 2ytoA11 PRO 12 HA -0.15 0.08 0.37 -0.51 4.44 4.23 2ytoA11 PRO 12 HB2 -0.33 0.01 0.07 -0.04 2.28 1.99 2ytoA11 PRO 12 HB3 -0.20 0.00 0.08 -0.04 2.02 1.86 2ytoA11 PRO 12 HG2 -1.52 0.03 -0.04 -0.04 2.03 0.45 2ytoA11 PRO 12 HG3 -0.36 0.02 0.02 -0.04 2.03 1.66 2ytoA11 PRO 12 HD2 -0.43 0.26 0.22 -0.04 3.68 3.68 2ytoA11 PRO 12 HD3 -0.22 0.04 -0.30 -0.04 3.65 3.13 2ytoA11 TYR 13 H -0.19 0.13 -0.78 -0.55 8.29 6.90 2ytoA11 TYR 13 HA 0.08 0.16 0.92 -0.75 4.56 4.96 2ytoA11 TYR 13 HB2 0.17 0.08 0.07 -0.04 3.06 3.35 2ytoA11 TYR 13 HB3 0.08 -0.06 -0.02 -0.04 2.98 2.94 2ytoA11 TYR 13 HD2 0.05 0.11 -0.35 -0.04 7.15 6.92 2ytoA11 TYR 13 HE2 0.00 0.01 -0.20 -0.04 6.85 6.62 2ytoA11 LYS 14 H 0.22 0.23 0.07 -0.55 8.42 8.38 2ytoA11 LYS 14 HA 0.23 0.14 0.96 -0.75 4.32 4.90 2ytoA11 LYS 14 HB2 0.07 0.05 -0.15 -0.04 1.87 1.79 2ytoA11 LYS 14 HB3 0.09 -0.01 0.01 -0.04 1.79 1.84 2ytoA11 LYS 14 HG2 0.05 -0.02 -0.12 -0.04 1.46 1.32 2ytoA11 LYS 14 HG3 0.09 0.14 -0.39 -0.04 1.46 1.26 2ytoA11 LYS 14 HD2 0.03 -0.09 -0.30 -0.04 1.69 1.28 2ytoA11 LYS 14 HD3 0.02 0.10 -0.36 -0.04 1.68 1.40 2ytoA11 LYS 14 HE2 -0.04 -0.05 -0.22 -0.04 2.99 2.64 2ytoA11 LYS 14 HE3 -0.00 0.01 -0.11 -0.04 2.99 2.85 2ytoA11 CYS 15 H 0.47 0.62 0.28 -0.55 8.50 9.32 2ytoA11 CYS 15 HA 0.23 0.03 0.41 -0.75 4.58 4.50 2ytoA11 CYS 15 HB2 0.53 0.09 0.12 -0.04 2.97 3.67 2ytoA11 CYS 15 HB3 0.38 -0.11 0.30 -0.04 2.97 3.50 2ytoA11 SER 16 H 0.13 0.16 0.15 -0.55 8.46 8.35 2ytoA11 SER 16 HA 0.07 0.22 0.78 -0.75 4.49 4.81 2ytoA11 SER 16 HB2 0.04 0.03 0.19 -0.04 3.95 4.18 2ytoA11 SER 16 HB3 0.07 0.08 0.08 -0.04 3.93 4.11 2ytoA11 ASP 17 H 0.11 -0.06 -0.44 -0.55 8.40 7.45 2ytoA11 ASP 17 HA -0.05 0.27 0.89 -0.75 4.63 4.99 2ytoA11 ASP 17 HB2 -0.02 0.03 -0.11 -0.04 2.71 2.57 2ytoA11 ASP 17 HB3 -0.22 -0.13 0.06 -0.04 2.70 2.37 2ytoA11 CYS 18 H 0.11 -0.14 0.08 -0.55 8.50 8.01 2ytoA11 CYS 18 HA -0.00 0.29 0.93 -0.75 4.58 5.04 2ytoA11 CYS 18 HB2 0.10 0.07 -0.02 -0.04 2.97 3.07 2ytoA11 CYS 18 HB3 0.05 0.04 -0.04 -0.04 2.97 2.97 2ytoA11 GLY 19 H 0.15 -0.18 0.11 -0.55 8.43 7.97 2ytoA11 GLY 19 HA2 0.05 0.13 0.28 -0.51 4.01 3.96 2ytoA11 GLY 19 HA3 0.03 0.26 0.93 -0.51 4.01 4.72 2ytoA11 LYS 20 H 0.10 0.06 0.24 -0.55 8.42 8.26 2ytoA11 LYS 20 HA -0.18 0.24 0.99 -0.75 4.32 4.62 2ytoA11 LYS 20 HB2 -0.10 0.02 -0.06 -0.04 1.87 1.68 2ytoA11 LYS 20 HB3 -0.24 -0.09 0.07 -0.04 1.79 1.49 2ytoA11 LYS 20 HG2 -1.36 0.15 -0.08 -0.04 1.46 0.12 2ytoA11 LYS 20 HG3 -0.40 0.01 0.12 -0.04 1.46 1.16 2ytoA11 LYS 20 HD2 -0.13 -0.01 -0.02 -0.04 1.69 1.50 2ytoA11 LYS 20 HD3 -0.34 -0.02 -0.03 -0.04 1.68 1.25 2ytoA11 LYS 20 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.94 2ytoA11 LYS 20 HE3 -0.22 0.02 0.02 -0.04 2.99 2.77 2ytoA11 ALA 21 H -0.41 0.17 0.19 -0.55 8.40 7.81 2ytoA11 ALA 21 HA -0.11 0.22 1.03 -0.75 4.34 4.72 2ytoA11 ALA 21 HB3 -0.12 0.01 0.07 -0.04 1.41 1.33 2ytoA11 PHE 22 H 0.15 0.76 0.27 -0.55 8.34 8.97 2ytoA11 PHE 22 HA 0.03 0.06 0.71 -0.75 4.62 4.66 2ytoA11 PHE 22 HB2 0.13 0.06 -0.05 -0.04 3.15 3.25 2ytoA11 PHE 22 HB3 0.05 -0.16 -0.03 -0.04 3.06 2.88 2ytoA11 PHE 22 HD2 0.02 -0.02 -0.27 -0.04 7.28 6.97 2ytoA11 PHE 22 HE2 -0.13 -0.04 -0.05 -0.04 7.38 7.11 2ytoA11 PHE 22 HZ -1.32 -0.03 -0.08 -0.04 7.32 5.85 2ytoA11 THR 23 H 0.13 0.13 0.15 -0.55 8.28 8.14 2ytoA11 THR 23 HA 0.05 0.17 0.71 -0.75 4.39 4.57 2ytoA11 THR 23 HB 0.06 -0.06 0.09 -0.04 4.32 4.37 2ytoA11 THR 23 HG23 0.02 0.07 0.09 -0.04 1.22 1.36 2ytoA11 ARG 24 H 0.20 -0.04 -0.00 -0.55 8.46 8.06 2ytoA11 ARG 24 HA 0.19 0.29 0.83 -0.75 4.34 4.89 2ytoA11 ARG 24 HB2 0.07 -0.02 0.10 -0.04 1.90 2.01 2ytoA11 ARG 24 HB3 0.01 -0.18 0.11 -0.04 1.80 1.69 2ytoA11 ARG 24 HG2 0.04 0.05 0.07 -0.04 1.67 1.79 2ytoA11 ARG 24 HG3 0.07 0.05 -0.09 -0.04 1.67 1.65 2ytoA11 ARG 24 HD2 0.03 0.08 0.01 -0.04 3.22 3.30 2ytoA11 ARG 24 HD3 0.04 -0.03 0.03 -0.04 3.22 3.21 2ytoA11 LYS 25 H -0.08 0.18 0.16 -0.55 8.42 8.13 2ytoA11 LYS 25 HA -0.87 0.21 0.51 -0.75 4.32 3.42 2ytoA11 LYS 25 HB2 -0.25 -0.03 0.17 -0.04 1.87 1.73 2ytoA11 LYS 25 HB3 -0.56 0.05 -0.02 -0.04 1.79 1.22 2ytoA11 LYS 25 HG2 -0.51 0.03 -0.03 -0.04 1.46 0.92 2ytoA11 LYS 25 HG3 -0.18 0.05 0.03 -0.04 1.46 1.31 2ytoA11 LYS 25 HD2 -0.42 -0.01 -0.00 -0.04 1.69 1.22 2ytoA11 LYS 25 HD3 -0.88 0.00 0.00 -0.04 1.68 0.77 2ytoA11 LYS 25 HE2 -0.07 0.02 -0.02 -0.04 2.99 2.89 2ytoA11 LYS 25 HE3 0.03 0.03 -0.03 -0.04 2.99 2.98 2ytoA11 SER 26 H -0.18 0.10 0.05 -0.55 8.46 7.88 2ytoA11 SER 26 HA -0.20 0.12 0.41 -0.75 4.49 4.08 2ytoA11 SER 26 HB2 -0.04 0.08 0.02 -0.04 3.95 3.96 2ytoA11 SER 26 HB3 -0.09 0.06 0.11 -0.04 3.93 3.98 2ytoA11 GLY 27 H -0.05 0.02 -0.33 -0.55 8.43 7.52 2ytoA11 GLY 27 HA2 0.03 0.09 0.28 -0.51 4.01 3.90 2ytoA11 GLY 27 HA3 0.11 0.03 0.20 -0.51 4.01 3.84 2ytoA11 LEU 28 H -0.30 0.23 -0.56 -0.55 8.37 7.19 2ytoA11 LEU 28 HA -1.46 0.07 0.48 -0.75 4.35 2.69 2ytoA11 LEU 28 HB2 -0.53 -0.01 -0.08 -0.04 1.64 0.99 2ytoA11 LEU 28 HB3 -0.30 0.14 0.06 -0.04 1.64 1.50 2ytoA11 LEU 28 HG -0.08 0.04 -0.37 -0.04 1.64 1.19 2ytoA11 LEU 28 HD13 -0.09 -0.02 -0.07 -0.04 0.93 0.71 2ytoA11 LEU 28 HD23 0.02 0.01 -0.10 -0.04 0.89 0.78 2ytoA11 HIS 29 H -0.12 0.39 -0.01 -0.55 8.41 8.13 2ytoA11 HIS 29 HA -0.13 0.04 0.37 -0.75 4.63 4.16 2ytoA11 HIS 29 HB2 -0.12 -0.05 0.24 -0.04 3.26 3.29 2ytoA11 HIS 29 HB3 -0.09 0.01 -0.02 -0.04 3.20 3.07 2ytoA11 HIS 29 HD2 -0.16 -0.05 -0.02 -0.04 6.97 6.69 2ytoA11 HIS 29 HE1 -0.07 0.01 -0.03 -0.04 7.75 7.62 2ytoA11 ILE 30 H -0.01 0.69 -0.08 -0.55 8.25 8.29 2ytoA11 ILE 30 HA -0.03 0.06 0.40 -0.75 4.18 3.86 2ytoA11 ILE 30 HB -0.00 0.04 0.02 -0.04 1.89 1.90 2ytoA11 ILE 30 HG12 -0.00 0.01 -0.01 -0.04 1.49 1.45 2ytoA11 ILE 30 HG13 0.00 -0.01 0.03 -0.04 1.21 1.19 2ytoA11 ILE 30 HG23 -0.00 0.00 -0.10 -0.04 0.93 0.79 2ytoA11 ILE 30 HD13 0.00 -0.02 -0.09 -0.04 0.88 0.73 2ytoA11 HIS 31 H -0.04 0.33 -0.24 -0.55 8.41 7.92 2ytoA11 HIS 31 HA -0.07 0.01 0.35 -0.75 4.63 4.16 2ytoA11 HIS 31 HB2 0.06 0.02 0.14 -0.04 3.26 3.45 2ytoA11 HIS 31 HB3 -0.45 0.05 0.22 -0.04 3.20 2.98 2ytoA11 HIS 31 HD2 0.08 -0.01 -0.11 -0.04 6.97 6.88 2ytoA11 HIS 31 HE1 0.17 0.02 -0.03 -0.04 7.75 7.86 2ytoA11 GLN 32 H -0.10 0.69 -0.27 -0.55 8.47 8.24 2ytoA11 GLN 32 HA -0.14 -0.08 0.35 -0.75 4.36 3.74 2ytoA11 GLN 32 HB2 -0.08 0.23 0.17 -0.04 2.15 2.42 2ytoA11 GLN 32 HB3 -0.05 -0.02 -0.03 -0.04 2.02 1.89 2ytoA11 GLN 32 HG2 0.00 -0.00 0.05 -0.04 2.40 2.40 2ytoA11 GLN 32 HG3 -0.03 -0.05 -0.07 -0.04 2.39 2.19 2ytoA11 GLN 32 HE21 0.23 -0.04 0.00 -0.04 6.97 7.12 2ytoA11 GLN 32 HE22 0.15 -0.05 -0.02 -0.04 7.69 7.74 2ytoA11 GLN 33 H -0.11 0.38 -0.19 -0.55 8.47 8.00 2ytoA11 GLN 33 HA -0.07 0.00 0.25 -0.75 4.36 3.78 2ytoA11 GLN 33 HB2 -0.08 0.27 0.15 -0.04 2.15 2.45 2ytoA11 GLN 33 HB3 -0.06 -0.04 -0.06 -0.04 2.02 1.82 2ytoA11 GLN 33 HG2 -0.07 0.05 0.07 -0.04 2.40 2.41 2ytoA11 GLN 33 HG3 -0.05 -0.06 0.03 -0.04 2.39 2.26 2ytoA11 GLN 33 HE21 -0.04 -0.03 -0.01 -0.04 6.97 6.86 2ytoA11 GLN 33 HE22 -0.04 -0.01 -0.00 -0.04 7.69 7.60 2ytoA11 SER 34 H -0.24 0.32 -0.50 -0.55 8.46 7.50 2ytoA11 SER 34 HA -0.12 -0.03 0.31 -0.75 4.49 3.90 2ytoA11 SER 34 HB2 -0.66 0.20 0.13 -0.04 3.95 3.58 2ytoA11 SER 34 HB3 -0.22 -0.10 0.03 -0.04 3.93 3.60 2ytoA11 HIS 35 H -0.39 0.57 -0.28 -0.55 8.41 7.77 2ytoA11 HIS 35 HA -0.04 -0.04 0.52 -0.75 4.63 4.31 2ytoA11 HIS 35 HB2 -0.06 0.13 0.23 -0.04 3.26 3.53 2ytoA11 HIS 35 HB3 -0.03 -0.08 0.15 -0.04 3.20 3.20 2ytoA11 HIS 35 HD2 -0.04 -0.05 0.02 -0.04 6.97 6.85 2ytoA11 HIS 35 HE1 0.02 -0.00 -0.06 -0.04 7.75 7.66 2ytoA11 THR 36 H 0.03 0.58 -0.07 -0.55 8.28 8.26 2ytoA11 THR 36 HA 0.03 0.13 0.84 -0.75 4.39 4.64 2ytoA11 THR 36 HB -0.00 -0.10 0.22 -0.04 4.32 4.40 2ytoA11 THR 36 HG23 -0.02 -0.03 -0.16 -0.04 1.22 0.98 2ytoA11 GLY 37 H 0.06 0.06 -0.12 -0.55 8.43 7.88 2ytoA11 GLY 37 HA2 0.12 -0.01 0.32 -0.51 4.01 3.94 2ytoA11 GLY 37 HA3 0.05 0.31 0.98 -0.51 4.01 4.84 2ytoA11 GLU 38 H 0.07 0.11 0.09 -0.55 8.60 8.32 2ytoA11 GLU 38 HA 0.05 0.10 0.48 -0.75 4.29 4.16 2ytoA11 GLU 38 HB2 0.05 -0.03 0.14 -0.04 2.09 2.22 2ytoA11 GLU 38 HB3 0.04 0.02 0.21 -0.04 1.99 2.21 2ytoA11 GLU 38 HG2 0.04 0.03 -0.06 -0.04 2.34 2.31 2ytoA11 GLU 38 HG3 0.05 0.01 0.02 -0.04 2.34 2.38 2ytoA11 ARG 39 H 0.04 0.43 0.39 -0.55 8.46 8.76 2ytoA11 ARG 39 HA 0.03 0.03 0.32 -0.75 4.34 3.97 2ytoA11 ARG 39 HB2 0.04 0.20 -0.06 -0.04 1.90 2.04 2ytoA11 ARG 39 HB3 0.03 -0.02 0.22 -0.04 1.80 1.99 2ytoA11 ARG 39 HG2 0.02 0.02 0.05 -0.04 1.67 1.71 2ytoA11 ARG 39 HG3 0.03 -0.06 -0.13 -0.04 1.67 1.46 2ytoA11 ARG 39 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.16 2ytoA11 ARG 39 HD3 0.02 0.01 -0.03 -0.04 3.22 3.18 2ytoA11 HIS 40 H 0.08 0.23 -0.37 -0.55 8.41 7.81 2ytoA11 HIS 40 HA 0.00 0.20 0.88 -0.75 4.63 4.95 2ytoA11 HIS 40 HB2 0.00 0.09 -0.15 -0.04 3.26 3.16 2ytoA11 HIS 40 HB3 0.00 -0.16 -0.16 -0.04 3.20 2.84 2ytoA11 HIS 40 HD2 0.00 0.05 0.03 -0.04 6.97 7.01 2ytoA11 HIS 40 HE1 -0.00 -0.02 -0.10 -0.04 7.75 7.58 2ytoA11 SER 41 H -0.08 0.30 0.16 -0.55 8.46 8.30 2ytoA11 SER 41 HA -0.42 0.06 0.48 -0.75 4.49 3.85 2ytoA11 SER 41 HB2 -0.11 -0.07 0.06 -0.04 3.95 3.80 2ytoA11 SER 41 HB3 -0.11 0.10 -0.27 -0.04 3.93 3.61 2ytoA11 GLY 42 H -0.12 0.10 0.10 -0.55 8.43 7.96 2ytoA11 GLY 42 HA2 -0.02 0.13 0.73 -0.51 4.01 4.34 2ytoA11 GLY 42 HA3 -0.04 -0.02 0.38 -0.51 4.01 3.82 2ytoA11 PRO 43 HA -0.01 0.06 0.42 -0.51 4.44 4.41 2ytoA11 PRO 43 HB2 -0.01 0.03 0.04 -0.04 2.28 2.29 2ytoA11 PRO 43 HB3 -0.01 0.03 0.12 -0.04 2.02 2.11 2ytoA11 PRO 43 HG2 -0.03 0.06 -0.00 -0.04 2.03 2.02 2ytoA11 PRO 43 HG3 -0.02 0.05 0.07 -0.04 2.03 2.09 2ytoA11 PRO 43 HD2 -0.05 -0.04 0.23 -0.04 3.68 3.79 2ytoA11 PRO 43 HD3 -0.03 0.13 0.18 -0.04 3.65 3.89 2ytoA11 SER 44 H -0.01 0.10 0.13 -0.55 8.46 8.13 2ytoA11 SER 44 HA -0.01 0.01 0.28 -0.75 4.49 4.02 2ytoA11 SER 44 HB2 -0.02 0.25 -0.08 -0.04 3.95 4.07 2ytoA11 SER 44 HB3 -0.01 -0.01 0.17 -0.04 3.93 4.04 2ytoA11 SER 45 H -0.00 0.03 -0.12 -0.55 8.46 7.82 2ytoA11 SER 45 HA 0.00 0.16 0.80 -0.75 4.49 4.70 2ytoA11 SER 45 HB2 0.00 0.24 -0.09 -0.04 3.95 4.06 2ytoA11 SER 45 HB3 0.00 -0.07 0.11 -0.04 3.93 3.93 2ytoA11 GLY 46 H 0.00 0.24 0.02 -0.55 8.43 8.15 2ytoA11 GLY 46 HA2 0.00 0.14 0.34 -0.51 4.01 3.98 2ytoA11 GLY 46 HA3 0.00 0.06 0.10 -0.51 4.01 3.66