============================================================================= 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 1.454 13.355 -2.927 -99.200 -91.000 PHE 22 1.000 -1.303 7.869 2.907 -99.200 -91.000 HIS 29 0.900 8.003 5.449 -1.809 -99.200 -91.000 HIS 31 0.900 -1.330 2.853 3.293 -99.200 -91.000 HIS 35 0.900 -1.913 -1.555 1.282 -99.200 -91.000 HIS 40 0.900 10.650 -7.899 -9.173 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytoA3 GLY 1 HA2 -0.00 -0.03 0.19 -0.51 4.01 3.66 2ytoA3 GLY 1 HA3 -0.00 -0.03 0.13 -0.51 4.01 3.60 2ytoA3 SER 2 H -0.00 0.28 0.09 -0.55 8.46 8.28 2ytoA3 SER 2 HA -0.00 0.12 0.91 -0.75 4.49 4.77 2ytoA3 SER 2 HB2 -0.00 0.04 -0.11 -0.04 3.95 3.84 2ytoA3 SER 2 HB3 -0.00 0.01 0.02 -0.04 3.93 3.92 2ytoA3 SER 3 H -0.00 0.11 0.14 -0.55 8.46 8.16 2ytoA3 SER 3 HA -0.00 0.17 0.70 -0.75 4.49 4.61 2ytoA3 SER 3 HB2 -0.00 -0.01 0.17 -0.04 3.95 4.07 2ytoA3 SER 3 HB3 -0.00 0.00 -0.00 -0.04 3.93 3.89 2ytoA3 GLY 4 H -0.00 0.04 0.14 -0.55 8.43 8.06 2ytoA3 GLY 4 HA2 -0.00 0.03 0.24 -0.51 4.01 3.77 2ytoA3 GLY 4 HA3 -0.00 0.24 0.87 -0.51 4.01 4.60 2ytoA3 SER 5 H -0.01 0.20 0.06 -0.55 8.46 8.17 2ytoA3 SER 5 HA -0.01 0.15 0.90 -0.75 4.49 4.78 2ytoA3 SER 5 HB2 -0.01 0.09 -0.03 -0.04 3.95 3.96 2ytoA3 SER 5 HB3 -0.01 0.00 -0.12 -0.04 3.93 3.77 2ytoA3 SER 6 H -0.01 0.16 0.06 -0.55 8.46 8.12 2ytoA3 SER 6 HA -0.01 0.02 0.53 -0.75 4.49 4.28 2ytoA3 SER 6 HB2 -0.01 0.02 0.12 -0.04 3.95 4.04 2ytoA3 SER 6 HB3 -0.01 0.01 -0.01 -0.04 3.93 3.88 2ytoA3 GLY 7 H -0.01 0.02 0.18 -0.55 8.43 8.08 2ytoA3 GLY 7 HA2 -0.01 -0.02 0.35 -0.51 4.01 3.82 2ytoA3 GLY 7 HA3 -0.01 0.22 0.92 -0.51 4.01 4.63 2ytoA3 THR 8 H -0.01 -0.04 0.17 -0.55 8.28 7.85 2ytoA3 THR 8 HA -0.01 0.10 0.31 -0.75 4.39 4.04 2ytoA3 THR 8 HB -0.01 -0.00 0.04 -0.04 4.32 4.31 2ytoA3 THR 8 HG23 -0.01 0.01 0.08 -0.04 1.22 1.27 2ytoA3 GLY 9 H -0.01 0.14 0.08 -0.55 8.43 8.09 2ytoA3 GLY 9 HA2 -0.01 0.23 0.82 -0.51 4.01 4.54 2ytoA3 GLY 9 HA3 -0.01 0.04 0.42 -0.51 4.01 3.95 2ytoA3 GLU 10 H -0.01 0.31 -0.34 -0.55 8.60 8.02 2ytoA3 GLU 10 HA -0.01 0.17 0.52 -0.75 4.29 4.22 2ytoA3 GLU 10 HB2 -0.01 0.02 0.13 -0.04 2.09 2.19 2ytoA3 GLU 10 HB3 -0.01 -0.05 -0.01 -0.04 1.99 1.89 2ytoA3 GLU 10 HG2 -0.00 0.03 -0.10 -0.04 2.34 2.22 2ytoA3 GLU 10 HG3 -0.00 -0.01 0.01 -0.04 2.34 2.29 2ytoA3 LYS 11 H 0.00 0.20 -0.90 -0.55 8.42 7.18 2ytoA3 LYS 11 HA 0.00 0.14 0.77 -0.75 4.32 4.48 2ytoA3 LYS 11 HB2 0.03 -0.07 0.03 -0.04 1.87 1.83 2ytoA3 LYS 11 HB3 0.09 0.21 0.12 -0.04 1.79 2.17 2ytoA3 LYS 11 HG2 0.06 0.01 -0.12 -0.04 1.46 1.38 2ytoA3 LYS 11 HG3 0.02 -0.07 -0.21 -0.04 1.46 1.16 2ytoA3 LYS 11 HD2 0.01 -0.09 -0.40 -0.04 1.69 1.17 2ytoA3 LYS 11 HD3 -0.00 -0.05 -0.26 -0.04 1.68 1.32 2ytoA3 LYS 11 HE2 -0.01 0.00 -0.06 -0.04 2.99 2.87 2ytoA3 LYS 11 HE3 -0.02 -0.04 -0.04 -0.04 2.99 2.85 2ytoA3 PRO 12 HA -0.14 0.09 0.41 -0.51 4.44 4.30 2ytoA3 PRO 12 HB2 -0.68 -0.01 -0.02 -0.04 2.28 1.52 2ytoA3 PRO 12 HB3 -0.23 0.03 0.11 -0.04 2.02 1.88 2ytoA3 PRO 12 HG2 -0.52 -0.04 0.11 -0.04 2.03 1.54 2ytoA3 PRO 12 HG3 -0.19 0.04 0.13 -0.04 2.03 1.97 2ytoA3 PRO 12 HD2 0.02 0.16 0.34 -0.04 3.68 4.17 2ytoA3 PRO 12 HD3 -0.05 0.19 0.27 -0.04 3.65 4.01 2ytoA3 TYR 13 H -0.03 0.18 -0.05 -0.55 8.29 7.83 2ytoA3 TYR 13 HA 0.06 0.18 0.73 -0.75 4.56 4.78 2ytoA3 TYR 13 HB2 0.15 -0.05 -0.17 -0.04 3.06 2.95 2ytoA3 TYR 13 HB3 0.06 -0.02 -0.04 -0.04 2.98 2.94 2ytoA3 TYR 13 HD2 0.04 0.06 -0.27 -0.04 7.15 6.94 2ytoA3 TYR 13 HE2 0.01 0.13 -0.04 -0.04 6.85 6.91 2ytoA3 LYS 14 H 0.22 0.23 0.14 -0.55 8.42 8.46 2ytoA3 LYS 14 HA 0.28 0.13 0.59 -0.75 4.32 4.56 2ytoA3 LYS 14 HB2 0.10 0.20 -0.42 -0.04 1.87 1.71 2ytoA3 LYS 14 HB3 0.09 -0.01 -0.17 -0.04 1.79 1.66 2ytoA3 LYS 14 HG2 0.11 -0.11 -0.21 -0.04 1.46 1.21 2ytoA3 LYS 14 HG3 0.07 -0.00 -0.16 -0.04 1.46 1.32 2ytoA3 LYS 14 HD2 0.04 0.05 -0.12 -0.04 1.69 1.62 2ytoA3 LYS 14 HD3 0.06 -0.01 -0.23 -0.04 1.68 1.46 2ytoA3 LYS 14 HE2 0.05 0.05 -0.17 -0.04 2.99 2.88 2ytoA3 LYS 14 HE3 0.04 -0.05 -0.17 -0.04 2.99 2.76 2ytoA3 CYS 15 H 0.26 0.63 0.22 -0.55 8.50 9.06 2ytoA3 CYS 15 HA 0.18 0.13 0.67 -0.75 4.58 4.81 2ytoA3 CYS 15 HB2 0.49 0.13 0.13 -0.04 2.97 3.68 2ytoA3 CYS 15 HB3 0.32 -0.30 0.37 -0.04 2.97 3.32 2ytoA3 SER 16 H 0.09 0.27 0.17 -0.55 8.46 8.43 2ytoA3 SER 16 HA 0.05 0.14 0.44 -0.75 4.49 4.36 2ytoA3 SER 16 HB2 0.05 0.04 0.10 -0.04 3.95 4.09 2ytoA3 SER 16 HB3 0.03 0.01 0.17 -0.04 3.93 4.10 2ytoA3 ASP 17 H 0.04 0.11 -0.85 -0.55 8.40 7.16 2ytoA3 ASP 17 HA -0.06 0.25 0.85 -0.75 4.63 4.92 2ytoA3 ASP 17 HB2 -0.12 -0.03 -0.18 -0.04 2.71 2.33 2ytoA3 ASP 17 HB3 -0.41 -0.09 0.01 -0.04 2.70 2.16 2ytoA3 CYS 18 H 0.03 -0.12 0.10 -0.55 8.50 7.97 2ytoA3 CYS 18 HA 0.01 0.28 0.94 -0.75 4.58 5.05 2ytoA3 CYS 18 HB2 0.12 0.06 -0.01 -0.04 2.97 3.10 2ytoA3 CYS 18 HB3 0.08 0.05 -0.04 -0.04 2.97 3.01 2ytoA3 GLY 19 H 0.13 -0.14 0.20 -0.55 8.43 8.08 2ytoA3 GLY 19 HA2 0.06 0.08 0.31 -0.51 4.01 3.95 2ytoA3 GLY 19 HA3 0.04 0.26 0.97 -0.51 4.01 4.77 2ytoA3 LYS 20 H 0.14 0.06 0.27 -0.55 8.42 8.32 2ytoA3 LYS 20 HA -0.11 0.25 1.00 -0.75 4.32 4.71 2ytoA3 LYS 20 HB2 -0.05 -0.02 -0.06 -0.04 1.87 1.70 2ytoA3 LYS 20 HB3 -0.05 -0.07 0.10 -0.04 1.79 1.72 2ytoA3 LYS 20 HG2 -0.81 0.10 -0.07 -0.04 1.46 0.64 2ytoA3 LYS 20 HG3 -0.26 0.07 0.07 -0.04 1.46 1.30 2ytoA3 LYS 20 HD2 -0.26 -0.01 -0.03 -0.04 1.69 1.35 2ytoA3 LYS 20 HD3 -0.46 -0.03 -0.03 -0.04 1.68 1.12 2ytoA3 LYS 20 HE2 -0.27 0.02 0.00 -0.04 2.99 2.70 2ytoA3 LYS 20 HE3 -0.11 0.02 -0.01 -0.04 2.99 2.85 2ytoA3 ALA 21 H -0.17 0.22 0.15 -0.55 8.40 8.04 2ytoA3 ALA 21 HA 0.15 0.12 0.83 -0.75 4.34 4.68 2ytoA3 ALA 21 HB3 -0.01 0.04 0.09 -0.04 1.41 1.48 2ytoA3 PHE 22 H 0.32 0.48 0.06 -0.55 8.34 8.65 2ytoA3 PHE 22 HA 0.03 0.21 0.76 -0.75 4.62 4.87 2ytoA3 PHE 22 HB2 0.07 -0.01 -0.18 -0.04 3.15 2.98 2ytoA3 PHE 22 HB3 0.01 -0.17 0.02 -0.04 3.06 2.88 2ytoA3 PHE 22 HD2 0.01 -0.08 -0.31 -0.04 7.28 6.87 2ytoA3 PHE 22 HE2 -0.09 0.05 -0.06 -0.04 7.38 7.25 2ytoA3 PHE 22 HZ -0.84 -0.01 -0.05 -0.04 7.32 6.38 2ytoA3 THR 23 H 0.22 0.04 0.16 -0.55 8.28 8.15 2ytoA3 THR 23 HA 0.21 0.24 0.95 -0.75 4.39 5.04 2ytoA3 THR 23 HB 0.09 -0.05 0.10 -0.04 4.32 4.42 2ytoA3 THR 23 HG23 0.08 0.01 -0.01 -0.04 1.22 1.26 2ytoA3 ARG 24 H 0.12 -0.02 0.16 -0.55 8.46 8.18 2ytoA3 ARG 24 HA 0.03 0.28 0.93 -0.75 4.34 4.83 2ytoA3 ARG 24 HB2 -0.04 -0.13 0.03 -0.04 1.90 1.73 2ytoA3 ARG 24 HB3 0.02 0.16 0.07 -0.04 1.80 2.00 2ytoA3 ARG 24 HG2 0.07 0.03 0.11 -0.04 1.67 1.84 2ytoA3 ARG 24 HG3 0.04 -0.14 0.16 -0.04 1.67 1.69 2ytoA3 ARG 24 HD2 0.02 0.09 0.02 -0.04 3.22 3.32 2ytoA3 ARG 24 HD3 0.04 0.09 0.04 -0.04 3.22 3.35 2ytoA3 LYS 25 H -0.27 0.26 0.15 -0.55 8.42 8.01 2ytoA3 LYS 25 HA -1.07 0.11 0.33 -0.75 4.32 2.94 2ytoA3 LYS 25 HB2 -0.30 0.10 0.14 -0.04 1.87 1.76 2ytoA3 LYS 25 HB3 -0.20 -0.05 0.16 -0.04 1.79 1.66 2ytoA3 LYS 25 HG2 -0.17 0.06 -0.02 -0.04 1.46 1.28 2ytoA3 LYS 25 HG3 -0.27 -0.04 -0.24 -0.04 1.46 0.87 2ytoA3 LYS 25 HD2 -0.17 0.02 -0.00 -0.04 1.69 1.50 2ytoA3 LYS 25 HD3 -0.36 -0.03 0.04 -0.04 1.68 1.29 2ytoA3 LYS 25 HE2 -0.05 0.02 0.00 -0.04 2.99 2.92 2ytoA3 LYS 25 HE3 0.08 0.04 0.00 -0.04 2.99 3.07 2ytoA3 SER 26 H -0.15 0.12 -0.10 -0.55 8.46 7.78 2ytoA3 SER 26 HA -0.05 0.10 0.39 -0.75 4.49 4.17 2ytoA3 SER 26 HB2 -0.04 -0.04 0.06 -0.04 3.95 3.88 2ytoA3 SER 26 HB3 -0.02 0.08 -0.05 -0.04 3.93 3.89 2ytoA3 GLY 27 H -0.08 -0.01 -0.37 -0.55 8.43 7.43 2ytoA3 GLY 27 HA2 0.03 0.07 0.31 -0.51 4.01 3.91 2ytoA3 GLY 27 HA3 0.08 -0.03 0.29 -0.51 4.01 3.84 2ytoA3 LEU 28 H -0.34 0.34 -0.48 -0.55 8.37 7.35 2ytoA3 LEU 28 HA -1.73 0.12 0.61 -0.75 4.35 2.60 2ytoA3 LEU 28 HB2 -0.90 -0.03 -0.10 -0.04 1.64 0.58 2ytoA3 LEU 28 HB3 -0.38 0.12 0.09 -0.04 1.64 1.43 2ytoA3 LEU 28 HG -0.14 0.04 -0.43 -0.04 1.64 1.07 2ytoA3 LEU 28 HD13 -0.06 -0.01 -0.14 -0.04 0.93 0.68 2ytoA3 LEU 28 HD23 0.04 0.02 -0.11 -0.04 0.89 0.80 2ytoA3 HIS 29 H -0.13 0.51 0.13 -0.55 8.41 8.37 2ytoA3 HIS 29 HA -0.11 0.01 0.33 -0.75 4.63 4.11 2ytoA3 HIS 29 HB2 -0.14 0.06 0.11 -0.04 3.26 3.26 2ytoA3 HIS 29 HB3 -0.10 0.02 0.05 -0.04 3.20 3.13 2ytoA3 HIS 29 HD2 -0.05 -0.01 0.03 -0.04 6.97 6.89 2ytoA3 HIS 29 HE1 -0.03 0.01 -0.02 -0.04 7.75 7.67 2ytoA3 ILE 30 H -0.06 0.54 -0.41 -0.55 8.25 7.77 2ytoA3 ILE 30 HA -0.10 0.04 0.42 -0.75 4.18 3.78 2ytoA3 ILE 30 HB -0.02 0.09 0.02 -0.04 1.89 1.93 2ytoA3 ILE 30 HG12 -0.02 -0.01 -0.02 -0.04 1.49 1.40 2ytoA3 ILE 30 HG13 -0.01 -0.04 -0.00 -0.04 1.21 1.11 2ytoA3 ILE 30 HG23 -0.01 -0.00 -0.12 -0.04 0.93 0.75 2ytoA3 ILE 30 HD13 -0.00 -0.01 -0.15 -0.04 0.88 0.67 2ytoA3 HIS 31 H -0.06 0.26 -0.12 -0.55 8.41 7.94 2ytoA3 HIS 31 HA -0.05 0.02 0.40 -0.75 4.63 4.24 2ytoA3 HIS 31 HB2 0.17 0.01 0.15 -0.04 3.26 3.55 2ytoA3 HIS 31 HB3 -0.35 0.07 0.26 -0.04 3.20 3.14 2ytoA3 HIS 31 HD2 0.12 -0.04 -0.10 -0.04 6.97 6.90 2ytoA3 HIS 31 HE1 0.10 0.03 -0.05 -0.04 7.75 7.78 2ytoA3 GLN 32 H -0.12 0.64 -0.24 -0.55 8.47 8.21 2ytoA3 GLN 32 HA -0.10 -0.04 0.30 -0.75 4.36 3.77 2ytoA3 GLN 32 HB2 -0.13 0.22 0.06 -0.04 2.15 2.26 2ytoA3 GLN 32 HB3 -0.03 -0.01 -0.04 -0.04 2.02 1.90 2ytoA3 GLN 32 HG2 0.07 -0.10 -0.06 -0.04 2.40 2.27 2ytoA3 GLN 32 HG3 -0.04 0.04 -0.30 -0.04 2.39 2.05 2ytoA3 GLN 32 HE21 0.09 -0.09 -0.02 -0.04 6.97 6.91 2ytoA3 GLN 32 HE22 0.06 0.02 -0.01 -0.04 7.69 7.72 2ytoA3 GLN 33 H -0.18 0.36 -0.33 -0.55 8.47 7.78 2ytoA3 GLN 33 HA -0.11 -0.01 0.27 -0.75 4.36 3.76 2ytoA3 GLN 33 HB2 -0.12 0.18 0.11 -0.04 2.15 2.28 2ytoA3 GLN 33 HB3 -0.10 -0.07 0.02 -0.04 2.02 1.84 2ytoA3 GLN 33 HG2 -0.16 -0.07 0.04 -0.04 2.40 2.16 2ytoA3 GLN 33 HG3 -0.21 0.22 0.17 -0.04 2.39 2.53 2ytoA3 GLN 33 HE21 -0.26 0.02 -0.08 -0.04 6.97 6.60 2ytoA3 GLN 33 HE22 -0.09 -0.07 -0.04 -0.04 7.69 7.46 2ytoA3 SER 34 H -0.24 0.35 -0.35 -0.55 8.46 7.68 2ytoA3 SER 34 HA -0.13 -0.03 0.36 -0.75 4.49 3.93 2ytoA3 SER 34 HB2 -0.22 0.00 0.18 -0.04 3.95 3.87 2ytoA3 SER 34 HB3 -0.54 0.02 0.02 -0.04 3.93 3.39 2ytoA3 HIS 35 H -0.29 0.52 -0.55 -0.55 8.41 7.54 2ytoA3 HIS 35 HA -0.06 0.06 0.53 -0.75 4.63 4.41 2ytoA3 HIS 35 HB2 -0.10 0.16 0.16 -0.04 3.26 3.44 2ytoA3 HIS 35 HB3 -0.05 -0.04 0.14 -0.04 3.20 3.21 2ytoA3 HIS 35 HD2 -0.20 -0.07 -0.01 -0.04 6.97 6.65 2ytoA3 HIS 35 HE1 0.07 -0.01 -0.07 -0.04 7.75 7.70 2ytoA3 THR 36 H -0.03 0.37 -0.64 -0.55 8.28 7.43 2ytoA3 THR 36 HA -0.01 -0.07 0.35 -0.75 4.39 3.91 2ytoA3 THR 36 HB -0.02 -0.08 -0.01 -0.04 4.32 4.17 2ytoA3 THR 36 HG23 -0.04 -0.00 0.05 -0.04 1.22 1.19 2ytoA3 GLY 37 H 0.00 0.04 0.07 -0.55 8.43 7.99 2ytoA3 GLY 37 HA2 -0.00 -0.05 0.33 -0.51 4.01 3.78 2ytoA3 GLY 37 HA3 0.01 0.19 0.76 -0.51 4.01 4.46 2ytoA3 GLU 38 H -0.00 0.23 0.10 -0.55 8.60 8.39 2ytoA3 GLU 38 HA 0.01 0.19 0.77 -0.75 4.29 4.50 2ytoA3 GLU 38 HB2 0.04 -0.12 0.05 -0.04 2.09 2.03 2ytoA3 GLU 38 HB3 0.02 0.12 -0.12 -0.04 1.99 1.97 2ytoA3 GLU 38 HG2 0.01 -0.09 -0.06 -0.04 2.34 2.16 2ytoA3 GLU 38 HG3 0.03 0.06 -0.38 -0.04 2.34 2.01 2ytoA3 ARG 39 H 0.03 0.16 0.12 -0.55 8.46 8.21 2ytoA3 ARG 39 HA 0.02 0.11 0.39 -0.75 4.34 4.11 2ytoA3 ARG 39 HB2 0.02 0.01 0.15 -0.04 1.90 2.05 2ytoA3 ARG 39 HB3 0.05 -0.01 0.05 -0.04 1.80 1.84 2ytoA3 ARG 39 HG2 0.02 0.02 0.05 -0.04 1.67 1.72 2ytoA3 ARG 39 HG3 0.02 0.02 0.05 -0.04 1.67 1.71 2ytoA3 ARG 39 HD2 0.02 0.01 0.02 -0.04 3.22 3.22 2ytoA3 ARG 39 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.17 2ytoA3 HIS 40 H 0.12 0.02 -0.19 -0.55 8.41 7.81 2ytoA3 HIS 40 HA -0.00 0.11 0.55 -0.75 4.63 4.53 2ytoA3 HIS 40 HB2 -0.00 -0.01 0.07 -0.04 3.26 3.28 2ytoA3 HIS 40 HB3 -0.00 -0.02 0.15 -0.04 3.20 3.29 2ytoA3 HIS 40 HD2 -0.00 0.01 -0.03 -0.04 6.97 6.90 2ytoA3 HIS 40 HE1 -0.00 -0.01 -0.01 -0.04 7.75 7.68 2ytoA3 SER 41 H -0.09 0.52 0.15 -0.55 8.46 8.50 2ytoA3 SER 41 HA -0.23 -0.02 0.47 -0.75 4.49 3.95 2ytoA3 SER 41 HB2 -0.06 0.01 -0.45 -0.04 3.95 3.42 2ytoA3 SER 41 HB3 -0.05 0.07 -0.12 -0.04 3.93 3.78 2ytoA3 GLY 42 H -0.10 0.09 0.10 -0.55 8.43 7.97 2ytoA3 GLY 42 HA2 -0.05 0.11 0.53 -0.51 4.01 4.09 2ytoA3 GLY 42 HA3 -0.05 0.01 0.31 -0.51 4.01 3.77 2ytoA3 PRO 43 HA -0.02 0.13 0.42 -0.51 4.44 4.46 2ytoA3 PRO 43 HB2 -0.01 0.00 -0.01 -0.04 2.28 2.23 2ytoA3 PRO 43 HB3 -0.01 0.06 0.12 -0.04 2.02 2.15 2ytoA3 PRO 43 HG2 -0.01 -0.03 0.12 -0.04 2.03 2.07 2ytoA3 PRO 43 HG3 -0.01 0.06 0.11 -0.04 2.03 2.15 2ytoA3 PRO 43 HD2 -0.02 0.05 0.25 -0.04 3.68 3.92 2ytoA3 PRO 43 HD3 -0.02 0.22 0.25 -0.04 3.65 4.06 2ytoA3 SER 44 H -0.02 0.10 -0.11 -0.55 8.46 7.89 2ytoA3 SER 44 HA -0.01 0.03 0.51 -0.75 4.49 4.27 2ytoA3 SER 44 HB2 -0.02 -0.02 0.15 -0.04 3.95 4.02 2ytoA3 SER 44 HB3 -0.01 0.04 0.01 -0.04 3.93 3.93 2ytoA3 SER 45 H -0.01 0.11 0.25 -0.55 8.46 8.26 2ytoA3 SER 45 HA -0.02 0.19 0.85 -0.75 4.49 4.76 2ytoA3 SER 45 HB2 -0.02 -0.02 -0.01 -0.04 3.95 3.86 2ytoA3 SER 45 HB3 -0.02 0.14 -0.23 -0.04 3.93 3.77 2ytoA3 GLY 46 H -0.01 0.09 0.12 -0.55 8.43 8.09 2ytoA3 GLY 46 HA2 -0.01 0.04 0.22 -0.51 4.01 3.75 2ytoA3 GLY 46 HA3 -0.01 0.13 0.28 -0.51 4.01 3.90