============================================================================= 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 1.128 13.122 -3.007 -99.200 -91.000 PHE 22 1.000 -1.051 8.149 2.906 -99.200 -91.000 HIS 29 0.900 6.855 7.166 -2.356 -99.200 -91.000 HIS 31 0.900 -1.412 3.020 3.201 -99.200 -91.000 HIS 35 0.900 -1.903 -1.387 0.844 -99.200 -91.000 HIS 40 0.900 -3.842 -12.985 8.569 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytoA5 GLY 1 HA2 -0.00 -0.08 0.20 -0.51 4.01 3.62 2ytoA5 GLY 1 HA3 -0.00 -0.03 0.11 -0.51 4.01 3.58 2ytoA5 SER 2 H -0.00 0.15 0.04 -0.55 8.46 8.10 2ytoA5 SER 2 HA -0.00 0.18 0.92 -0.75 4.49 4.84 2ytoA5 SER 2 HB2 -0.00 -0.03 0.08 -0.04 3.95 3.96 2ytoA5 SER 2 HB3 -0.00 -0.02 -0.05 -0.04 3.93 3.82 2ytoA5 SER 3 H -0.00 0.27 0.06 -0.55 8.46 8.25 2ytoA5 SER 3 HA -0.00 0.15 0.83 -0.75 4.49 4.72 2ytoA5 SER 3 HB2 -0.00 0.00 0.02 -0.04 3.95 3.93 2ytoA5 SER 3 HB3 -0.00 0.00 -0.01 -0.04 3.93 3.88 2ytoA5 GLY 4 H -0.00 0.28 0.11 -0.55 8.43 8.27 2ytoA5 GLY 4 HA2 -0.00 0.03 0.26 -0.51 4.01 3.79 2ytoA5 GLY 4 HA3 -0.01 0.15 0.85 -0.51 4.01 4.49 2ytoA5 SER 5 H -0.01 0.16 0.12 -0.55 8.46 8.18 2ytoA5 SER 5 HA -0.01 0.01 0.33 -0.75 4.49 4.07 2ytoA5 SER 5 HB2 -0.01 0.23 -0.16 -0.04 3.95 3.98 2ytoA5 SER 5 HB3 -0.01 0.00 0.23 -0.04 3.93 4.11 2ytoA5 SER 6 H -0.01 0.03 -0.17 -0.55 8.46 7.77 2ytoA5 SER 6 HA -0.01 0.28 0.85 -0.75 4.49 4.86 2ytoA5 SER 6 HB2 -0.01 -0.08 0.01 -0.04 3.95 3.83 2ytoA5 SER 6 HB3 -0.01 0.02 0.19 -0.04 3.93 4.09 2ytoA5 GLY 7 H -0.01 0.08 -0.40 -0.55 8.43 7.55 2ytoA5 GLY 7 HA2 -0.01 0.12 0.52 -0.51 4.01 4.13 2ytoA5 GLY 7 HA3 -0.01 0.04 0.25 -0.51 4.01 3.78 2ytoA5 THR 8 H -0.01 0.14 0.07 -0.55 8.28 7.93 2ytoA5 THR 8 HA -0.01 0.17 0.87 -0.75 4.39 4.67 2ytoA5 THR 8 HB -0.00 0.00 0.09 -0.04 4.32 4.37 2ytoA5 THR 8 HG23 -0.00 0.02 -0.07 -0.04 1.22 1.13 2ytoA5 GLY 9 H -0.01 0.21 -0.11 -0.55 8.43 7.98 2ytoA5 GLY 9 HA2 -0.01 -0.01 0.34 -0.51 4.01 3.82 2ytoA5 GLY 9 HA3 -0.00 0.17 0.60 -0.51 4.01 4.26 2ytoA5 GLU 10 H -0.01 0.15 0.12 -0.55 8.60 8.31 2ytoA5 GLU 10 HA -0.01 0.17 0.87 -0.75 4.29 4.57 2ytoA5 GLU 10 HB2 -0.01 -0.03 0.02 -0.04 2.09 2.02 2ytoA5 GLU 10 HB3 -0.01 0.14 -0.03 -0.04 1.99 2.05 2ytoA5 GLU 10 HG2 -0.01 -0.05 -0.23 -0.04 2.34 2.01 2ytoA5 GLU 10 HG3 -0.01 0.03 -0.05 -0.04 2.34 2.27 2ytoA5 LYS 11 H -0.00 0.10 0.09 -0.55 8.42 8.05 2ytoA5 LYS 11 HA 0.03 0.14 0.65 -0.75 4.32 4.39 2ytoA5 LYS 11 HB2 0.02 -0.08 0.08 -0.04 1.87 1.85 2ytoA5 LYS 11 HB3 0.10 0.23 0.08 -0.04 1.79 2.16 2ytoA5 LYS 11 HG2 0.03 -0.15 -0.40 -0.04 1.46 0.91 2ytoA5 LYS 11 HG3 0.06 0.01 -0.11 -0.04 1.46 1.38 2ytoA5 LYS 11 HD2 -0.02 -0.03 -0.07 -0.04 1.69 1.53 2ytoA5 LYS 11 HD3 -0.01 -0.02 -0.14 -0.04 1.68 1.47 2ytoA5 LYS 11 HE2 0.01 -0.00 -0.20 -0.04 2.99 2.76 2ytoA5 LYS 11 HE3 0.01 -0.07 -0.90 -0.04 2.99 1.99 2ytoA5 PRO 12 HA -0.10 0.09 0.41 -0.51 4.44 4.33 2ytoA5 PRO 12 HB2 -0.50 -0.00 -0.03 -0.04 2.28 1.70 2ytoA5 PRO 12 HB3 -0.15 0.03 0.11 -0.04 2.02 1.97 2ytoA5 PRO 12 HG2 -0.06 -0.01 0.12 -0.04 2.03 2.04 2ytoA5 PRO 12 HG3 -0.02 0.05 0.13 -0.04 2.03 2.15 2ytoA5 PRO 12 HD2 0.12 0.18 0.37 -0.04 3.68 4.31 2ytoA5 PRO 12 HD3 0.02 0.17 0.27 -0.04 3.65 4.07 2ytoA5 TYR 13 H 0.15 0.26 -0.01 -0.55 8.29 8.14 2ytoA5 TYR 13 HA 0.03 0.13 0.64 -0.75 4.56 4.61 2ytoA5 TYR 13 HB2 0.15 -0.07 0.02 -0.04 3.06 3.12 2ytoA5 TYR 13 HB3 0.06 -0.01 -0.07 -0.04 2.98 2.92 2ytoA5 TYR 13 HD2 0.00 0.09 -0.19 -0.04 7.15 7.01 2ytoA5 TYR 13 HE2 -0.02 0.13 -0.12 -0.04 6.85 6.81 2ytoA5 LYS 14 H 0.13 0.22 0.06 -0.55 8.42 8.28 2ytoA5 LYS 14 HA 0.14 0.08 0.74 -0.75 4.32 4.52 2ytoA5 LYS 14 HB2 0.04 0.09 -0.23 -0.04 1.87 1.73 2ytoA5 LYS 14 HB3 0.04 0.01 0.01 -0.04 1.79 1.81 2ytoA5 LYS 14 HG2 0.02 -0.00 -0.14 -0.04 1.46 1.30 2ytoA5 LYS 14 HG3 0.05 0.13 -0.46 -0.04 1.46 1.14 2ytoA5 LYS 14 HD2 0.02 -0.05 -0.17 -0.04 1.69 1.45 2ytoA5 LYS 14 HD3 0.01 0.01 -0.11 -0.04 1.68 1.54 2ytoA5 LYS 14 HE2 0.02 0.06 -0.13 -0.04 2.99 2.90 2ytoA5 LYS 14 HE3 0.02 -0.20 -0.41 -0.04 2.99 2.37 2ytoA5 CYS 15 H 0.22 0.71 0.16 -0.55 8.50 9.04 2ytoA5 CYS 15 HA 0.14 0.03 0.41 -0.75 4.58 4.41 2ytoA5 CYS 15 HB2 0.45 0.13 0.17 -0.04 2.97 3.68 2ytoA5 CYS 15 HB3 0.26 -0.30 0.32 -0.04 2.97 3.21 2ytoA5 SER 16 H 0.04 0.16 0.14 -0.55 8.46 8.25 2ytoA5 SER 16 HA 0.01 0.22 0.73 -0.75 4.49 4.70 2ytoA5 SER 16 HB2 0.02 0.07 0.09 -0.04 3.95 4.08 2ytoA5 SER 16 HB3 -0.00 -0.01 0.18 -0.04 3.93 4.06 2ytoA5 ASP 17 H -0.02 -0.08 -0.50 -0.55 8.40 7.24 2ytoA5 ASP 17 HA -0.13 0.27 0.86 -0.75 4.63 4.88 2ytoA5 ASP 17 HB2 -0.85 -0.12 0.03 -0.04 2.71 1.73 2ytoA5 ASP 17 HB3 -0.67 0.09 0.02 -0.04 2.70 2.09 2ytoA5 CYS 18 H 0.02 -0.19 0.07 -0.55 8.50 7.86 2ytoA5 CYS 18 HA 0.06 0.29 0.94 -0.75 4.58 5.12 2ytoA5 CYS 18 HB2 0.15 0.06 -0.03 -0.04 2.97 3.12 2ytoA5 CYS 18 HB3 0.28 0.07 -0.06 -0.04 2.97 3.22 2ytoA5 GLY 19 H 0.12 -0.20 0.16 -0.55 8.43 7.96 2ytoA5 GLY 19 HA2 0.03 0.14 0.26 -0.51 4.01 3.94 2ytoA5 GLY 19 HA3 0.02 0.26 0.92 -0.51 4.01 4.70 2ytoA5 LYS 20 H 0.10 -0.07 0.22 -0.55 8.42 8.11 2ytoA5 LYS 20 HA -0.16 0.23 1.02 -0.75 4.32 4.65 2ytoA5 LYS 20 HB2 -0.22 -0.11 0.14 -0.04 1.87 1.64 2ytoA5 LYS 20 HB3 -0.56 0.09 -0.01 -0.04 1.79 1.26 2ytoA5 LYS 20 HG2 -0.25 0.05 0.03 -0.04 1.46 1.25 2ytoA5 LYS 20 HG3 -0.08 0.03 -0.21 -0.04 1.46 1.15 2ytoA5 LYS 20 HD2 0.07 -0.03 -0.04 -0.04 1.69 1.64 2ytoA5 LYS 20 HD3 -0.53 0.00 -0.00 -0.04 1.68 1.11 2ytoA5 LYS 20 HE2 -0.08 0.00 -0.01 -0.04 2.99 2.87 2ytoA5 LYS 20 HE3 -0.05 0.02 -0.03 -0.04 2.99 2.89 2ytoA5 ALA 21 H -0.25 0.19 0.19 -0.55 8.40 7.98 2ytoA5 ALA 21 HA 0.11 0.10 0.90 -0.75 4.34 4.70 2ytoA5 ALA 21 HB3 -0.03 -0.00 0.12 -0.04 1.41 1.46 2ytoA5 PHE 22 H 0.29 0.57 0.23 -0.55 8.34 8.87 2ytoA5 PHE 22 HA -0.00 0.18 0.73 -0.75 4.62 4.77 2ytoA5 PHE 22 HB2 -0.08 0.06 -0.09 -0.04 3.15 2.99 2ytoA5 PHE 22 HB3 -0.08 -0.21 0.08 -0.04 3.06 2.81 2ytoA5 PHE 22 HD2 -0.02 -0.10 -0.26 -0.04 7.28 6.86 2ytoA5 PHE 22 HE2 -0.06 0.04 -0.07 -0.04 7.38 7.24 2ytoA5 PHE 22 HZ -0.58 -0.02 -0.03 -0.04 7.32 6.64 2ytoA5 THR 23 H 0.16 0.07 0.19 -0.55 8.28 8.15 2ytoA5 THR 23 HA 0.21 0.21 0.92 -0.75 4.39 4.98 2ytoA5 THR 23 HB 0.07 -0.04 0.09 -0.04 4.32 4.39 2ytoA5 THR 23 HG23 0.08 0.01 0.03 -0.04 1.22 1.29 2ytoA5 ARG 24 H 0.01 -0.04 0.14 -0.55 8.46 8.01 2ytoA5 ARG 24 HA -0.08 0.32 0.92 -0.75 4.34 4.75 2ytoA5 ARG 24 HB2 -0.05 -0.08 0.05 -0.04 1.90 1.78 2ytoA5 ARG 24 HB3 -0.07 -0.08 0.13 -0.04 1.80 1.73 2ytoA5 ARG 24 HG2 0.02 -0.04 -0.19 -0.04 1.67 1.43 2ytoA5 ARG 24 HG3 0.00 0.05 -0.00 -0.04 1.67 1.68 2ytoA5 ARG 24 HD2 0.02 -0.06 0.08 -0.04 3.22 3.21 2ytoA5 ARG 24 HD3 0.06 0.24 -0.07 -0.04 3.22 3.41 2ytoA5 LYS 25 H -0.23 0.20 0.13 -0.55 8.42 7.98 2ytoA5 LYS 25 HA -0.78 0.16 0.42 -0.75 4.32 3.36 2ytoA5 LYS 25 HB2 -0.07 -0.03 0.20 -0.04 1.87 1.93 2ytoA5 LYS 25 HB3 -0.05 0.06 0.00 -0.04 1.79 1.77 2ytoA5 LYS 25 HG2 -0.05 0.01 0.02 -0.04 1.46 1.39 2ytoA5 LYS 25 HG3 0.05 0.06 0.04 -0.04 1.46 1.57 2ytoA5 LYS 25 HD2 -0.06 0.00 -0.01 -0.04 1.69 1.58 2ytoA5 LYS 25 HD3 -0.16 -0.01 -0.00 -0.04 1.68 1.47 2ytoA5 LYS 25 HE2 0.14 0.03 -0.02 -0.04 2.99 3.09 2ytoA5 LYS 25 HE3 0.21 0.02 -0.02 -0.04 2.99 3.16 2ytoA5 SER 26 H -0.08 0.14 0.04 -0.55 8.46 8.02 2ytoA5 SER 26 HA 0.06 0.09 0.35 -0.75 4.49 4.24 2ytoA5 SER 26 HB2 -0.03 -0.07 0.08 -0.04 3.95 3.89 2ytoA5 SER 26 HB3 -0.01 0.10 -0.00 -0.04 3.93 3.97 2ytoA5 GLY 27 H -0.11 0.03 -0.29 -0.55 8.43 7.53 2ytoA5 GLY 27 HA2 -0.01 0.07 0.29 -0.51 4.01 3.85 2ytoA5 GLY 27 HA3 0.01 -0.02 0.23 -0.51 4.01 3.72 2ytoA5 LEU 28 H -0.54 0.31 -0.62 -0.55 8.37 6.97 2ytoA5 LEU 28 HA -1.93 0.10 0.61 -0.75 4.35 2.37 2ytoA5 LEU 28 HB2 -0.73 -0.05 -0.04 -0.04 1.64 0.78 2ytoA5 LEU 28 HB3 -0.58 0.15 0.15 -0.04 1.64 1.32 2ytoA5 LEU 28 HG -0.24 0.02 -0.40 -0.04 1.64 0.99 2ytoA5 LEU 28 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.83 2ytoA5 LEU 28 HD23 -0.06 -0.01 -0.10 -0.04 0.89 0.68 2ytoA5 HIS 29 H -0.38 0.58 0.17 -0.55 8.41 8.23 2ytoA5 HIS 29 HA -0.10 0.02 0.32 -0.75 4.63 4.12 2ytoA5 HIS 29 HB2 -0.12 -0.05 0.13 -0.04 3.26 3.18 2ytoA5 HIS 29 HB3 -0.08 0.03 -0.05 -0.04 3.20 3.05 2ytoA5 HIS 29 HD2 -0.09 -0.13 -0.24 -0.04 6.97 6.47 2ytoA5 HIS 29 HE1 -0.01 0.03 -0.02 -0.04 7.75 7.70 2ytoA5 ILE 30 H -0.05 0.63 -0.26 -0.55 8.25 8.03 2ytoA5 ILE 30 HA -0.01 0.05 0.39 -0.75 4.18 3.86 2ytoA5 ILE 30 HB -0.01 0.08 -0.03 -0.04 1.89 1.89 2ytoA5 ILE 30 HG12 -0.01 0.01 -0.03 -0.04 1.49 1.42 2ytoA5 ILE 30 HG13 -0.01 -0.05 -0.03 -0.04 1.21 1.09 2ytoA5 ILE 30 HG23 0.01 0.00 -0.10 -0.04 0.93 0.80 2ytoA5 ILE 30 HD13 -0.01 -0.02 -0.18 -0.04 0.88 0.63 2ytoA5 HIS 31 H -0.05 0.28 -0.21 -0.55 8.41 7.89 2ytoA5 HIS 31 HA 0.01 0.04 0.39 -0.75 4.63 4.30 2ytoA5 HIS 31 HB2 0.23 -0.01 0.14 -0.04 3.26 3.59 2ytoA5 HIS 31 HB3 -0.26 0.11 0.24 -0.04 3.20 3.25 2ytoA5 HIS 31 HD2 0.23 -0.01 -0.09 -0.04 6.97 7.05 2ytoA5 HIS 31 HE1 0.18 0.02 -0.02 -0.04 7.75 7.89 2ytoA5 GLN 32 H -0.05 0.51 -0.52 -0.55 8.47 7.86 2ytoA5 GLN 32 HA -0.05 0.03 0.50 -0.75 4.36 4.09 2ytoA5 GLN 32 HB2 0.02 0.20 0.05 -0.04 2.15 2.38 2ytoA5 GLN 32 HB3 0.03 -0.05 0.08 -0.04 2.02 2.04 2ytoA5 GLN 32 HG2 0.00 0.18 -0.12 -0.04 2.40 2.42 2ytoA5 GLN 32 HG3 0.00 -0.07 -0.15 -0.04 2.39 2.12 2ytoA5 GLN 32 HE21 0.03 0.04 -0.03 -0.04 6.97 6.97 2ytoA5 GLN 32 HE22 0.02 -0.07 -0.02 -0.04 7.69 7.58 2ytoA5 GLN 33 H -0.07 0.51 -0.50 -0.55 8.47 7.87 2ytoA5 GLN 33 HA -0.04 0.05 0.51 -0.75 4.36 4.14 2ytoA5 GLN 33 HB2 -0.04 0.25 0.16 -0.04 2.15 2.48 2ytoA5 GLN 33 HB3 -0.03 -0.08 0.19 -0.04 2.02 2.05 2ytoA5 GLN 33 HG2 -0.02 -0.04 0.00 -0.04 2.40 2.30 2ytoA5 GLN 33 HG3 -0.02 0.09 0.16 -0.04 2.39 2.57 2ytoA5 GLN 33 HE21 -0.03 -0.03 -0.12 -0.04 6.97 6.75 2ytoA5 GLN 33 HE22 -0.03 -0.04 -0.03 -0.04 7.69 7.55 2ytoA5 SER 34 H -0.19 0.19 -0.84 -0.55 8.46 7.08 2ytoA5 SER 34 HA -0.11 0.18 0.82 -0.75 4.49 4.63 2ytoA5 SER 34 HB2 -0.17 -0.01 0.18 -0.04 3.95 3.90 2ytoA5 SER 34 HB3 -0.11 0.01 -0.07 -0.04 3.93 3.72 2ytoA5 HIS 35 H -0.05 0.34 -0.21 -0.55 8.41 7.94 2ytoA5 HIS 35 HA -0.06 0.21 0.80 -0.75 4.63 4.83 2ytoA5 HIS 35 HB2 -0.10 0.10 0.10 -0.04 3.26 3.33 2ytoA5 HIS 35 HB3 -0.05 -0.00 0.19 -0.04 3.20 3.30 2ytoA5 HIS 35 HD2 -0.35 -0.02 -0.06 -0.04 6.97 6.50 2ytoA5 HIS 35 HE1 0.05 0.01 -0.10 -0.04 7.75 7.66 2ytoA5 THR 36 H -0.01 0.10 -0.27 -0.55 8.28 7.55 2ytoA5 THR 36 HA 0.02 0.15 0.66 -0.75 4.39 4.47 2ytoA5 THR 36 HB -0.01 0.01 0.01 -0.04 4.32 4.29 2ytoA5 THR 36 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.11 2ytoA5 GLY 37 H -0.02 0.12 -0.11 -0.55 8.43 7.88 2ytoA5 GLY 37 HA2 -0.00 0.08 0.70 -0.51 4.01 4.27 2ytoA5 GLY 37 HA3 -0.02 0.07 0.24 -0.51 4.01 3.80 2ytoA5 GLU 38 H -0.01 0.11 0.04 -0.55 8.60 8.20 2ytoA5 GLU 38 HA -0.07 0.16 0.57 -0.75 4.29 4.20 2ytoA5 GLU 38 HB2 0.02 0.03 0.05 -0.04 2.09 2.14 2ytoA5 GLU 38 HB3 0.00 -0.06 0.10 -0.04 1.99 1.99 2ytoA5 GLU 38 HG2 -0.01 -0.04 -0.24 -0.04 2.34 2.01 2ytoA5 GLU 38 HG3 -0.04 0.04 0.02 -0.04 2.34 2.31 2ytoA5 ARG 39 H -0.02 -0.06 -0.01 -0.55 8.46 7.82 2ytoA5 ARG 39 HA 0.01 -0.02 0.31 -0.75 4.34 3.88 2ytoA5 ARG 39 HB2 0.03 -0.09 0.10 -0.04 1.90 1.89 2ytoA5 ARG 39 HB3 0.01 -0.02 0.11 -0.04 1.80 1.86 2ytoA5 ARG 39 HG2 -0.01 0.16 -0.48 -0.04 1.67 1.30 2ytoA5 ARG 39 HG3 0.01 0.04 -0.11 -0.04 1.67 1.56 2ytoA5 ARG 39 HD2 -0.01 -0.22 -0.06 -0.04 3.22 2.89 2ytoA5 ARG 39 HD3 -0.01 0.08 -0.12 -0.04 3.22 3.13 2ytoA5 HIS 40 H 0.13 -0.03 0.18 -0.55 8.41 8.14 2ytoA5 HIS 40 HA 0.00 0.28 0.78 -0.75 4.63 4.94 2ytoA5 HIS 40 HB2 0.00 -0.09 0.14 -0.04 3.26 3.28 2ytoA5 HIS 40 HB3 0.00 -0.02 -0.01 -0.04 3.20 3.13 2ytoA5 HIS 40 HD2 0.00 -0.02 0.02 -0.04 6.97 6.93 2ytoA5 HIS 40 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.67 2ytoA5 SER 41 H 0.09 -0.10 0.08 -0.55 8.46 7.99 2ytoA5 SER 41 HA 0.05 -0.04 0.32 -0.75 4.49 4.06 2ytoA5 SER 41 HB2 0.03 -0.04 0.11 -0.04 3.95 4.02 2ytoA5 SER 41 HB3 0.03 -0.03 0.05 -0.04 3.93 3.94 2ytoA5 GLY 42 H 0.03 0.03 0.11 -0.55 8.43 8.05 2ytoA5 GLY 42 HA2 0.01 0.14 0.82 -0.51 4.01 4.47 2ytoA5 GLY 42 HA3 0.02 0.02 0.34 -0.51 4.01 3.88 2ytoA5 PRO 43 HA 0.01 0.08 0.40 -0.51 4.44 4.42 2ytoA5 PRO 43 HB2 0.01 -0.04 -0.04 -0.04 2.28 2.17 2ytoA5 PRO 43 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 2ytoA5 PRO 43 HG2 0.01 0.00 -0.15 -0.04 2.03 1.85 2ytoA5 PRO 43 HG3 0.01 0.07 0.02 -0.04 2.03 2.09 2ytoA5 PRO 43 HD2 0.02 -0.05 0.20 -0.04 3.68 3.81 2ytoA5 PRO 43 HD3 0.02 0.18 0.15 -0.04 3.65 3.95 2ytoA5 SER 44 H 0.01 0.06 0.11 -0.55 8.46 8.08 2ytoA5 SER 44 HA 0.01 0.22 0.62 -0.75 4.49 4.58 2ytoA5 SER 44 HB2 0.00 -0.11 0.17 -0.04 3.95 3.98 2ytoA5 SER 44 HB3 0.00 0.03 0.04 -0.04 3.93 3.96 2ytoA5 SER 45 H 0.00 0.04 0.06 -0.55 8.46 8.02 2ytoA5 SER 45 HA 0.00 0.08 0.45 -0.75 4.49 4.27 2ytoA5 SER 45 HB2 0.00 0.04 0.06 -0.04 3.95 4.01 2ytoA5 SER 45 HB3 0.00 -0.01 0.13 -0.04 3.93 4.01 2ytoA5 GLY 46 H 0.00 0.33 0.20 -0.55 8.43 8.42 2ytoA5 GLY 46 HA2 0.00 0.01 0.15 -0.51 4.01 3.66 2ytoA5 GLY 46 HA3 0.00 0.22 0.68 -0.51 4.01 4.41