============================================================================= 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 1.410 12.565 -2.180 -99.200 -91.000 PHE 22 1.000 -1.284 8.110 2.676 -99.200 -91.000 HIS 29 0.900 7.518 7.257 -1.937 -99.200 -91.000 HIS 31 0.900 -1.447 3.100 2.898 -99.200 -91.000 HIS 35 0.900 -2.284 -1.427 1.095 -99.200 -91.000 HIS 40 0.900 -7.097 -9.641 6.189 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytoA7 GLY 1 HA2 -0.00 -0.01 0.16 -0.51 4.01 3.65 2ytoA7 GLY 1 HA3 -0.00 -0.10 0.23 -0.51 4.01 3.63 2ytoA7 SER 2 H -0.00 0.10 0.09 -0.55 8.46 8.10 2ytoA7 SER 2 HA -0.00 -0.01 0.31 -0.75 4.49 4.03 2ytoA7 SER 2 HB2 -0.00 0.18 -0.23 -0.04 3.95 3.85 2ytoA7 SER 2 HB3 -0.00 -0.03 0.22 -0.04 3.93 4.08 2ytoA7 SER 3 H -0.00 0.06 -0.25 -0.55 8.46 7.71 2ytoA7 SER 3 HA -0.00 0.16 0.93 -0.75 4.49 4.83 2ytoA7 SER 3 HB2 -0.00 -0.03 -0.01 -0.04 3.95 3.86 2ytoA7 SER 3 HB3 -0.00 0.16 -0.17 -0.04 3.93 3.88 2ytoA7 GLY 4 H -0.01 0.17 0.03 -0.55 8.43 8.07 2ytoA7 GLY 4 HA2 -0.01 -0.01 0.36 -0.51 4.01 3.85 2ytoA7 GLY 4 HA3 -0.00 0.15 0.61 -0.51 4.01 4.26 2ytoA7 SER 5 H -0.01 0.26 0.18 -0.55 8.46 8.35 2ytoA7 SER 5 HA -0.01 0.13 0.70 -0.75 4.49 4.55 2ytoA7 SER 5 HB2 -0.02 -0.06 -0.04 -0.04 3.95 3.80 2ytoA7 SER 5 HB3 -0.02 0.07 0.00 -0.04 3.93 3.95 2ytoA7 SER 6 H -0.01 0.18 0.17 -0.55 8.46 8.25 2ytoA7 SER 6 HA -0.02 0.22 0.94 -0.75 4.49 4.88 2ytoA7 SER 6 HB2 -0.01 0.02 0.04 -0.04 3.95 3.96 2ytoA7 SER 6 HB3 -0.01 -0.02 0.12 -0.04 3.93 3.98 2ytoA7 GLY 7 H -0.02 0.13 0.09 -0.55 8.43 8.09 2ytoA7 GLY 7 HA2 -0.03 0.09 0.47 -0.51 4.01 4.03 2ytoA7 GLY 7 HA3 -0.03 0.04 0.26 -0.51 4.01 3.77 2ytoA7 THR 8 H -0.02 0.20 0.16 -0.55 8.28 8.07 2ytoA7 THR 8 HA -0.01 0.20 0.82 -0.75 4.39 4.65 2ytoA7 THR 8 HB -0.01 -0.07 0.07 -0.04 4.32 4.27 2ytoA7 THR 8 HG23 -0.01 0.05 -0.16 -0.04 1.22 1.06 2ytoA7 GLY 9 H -0.01 0.19 0.11 -0.55 8.43 8.18 2ytoA7 GLY 9 HA2 -0.00 0.16 0.32 -0.51 4.01 3.98 2ytoA7 GLY 9 HA3 -0.01 0.03 0.29 -0.51 4.01 3.81 2ytoA7 GLU 10 H -0.01 -0.09 -0.66 -0.55 8.60 7.28 2ytoA7 GLU 10 HA -0.02 0.02 0.28 -0.75 4.29 3.82 2ytoA7 GLU 10 HB2 -0.01 -0.03 0.05 -0.04 2.09 2.05 2ytoA7 GLU 10 HB3 -0.01 -0.03 0.01 -0.04 1.99 1.92 2ytoA7 GLU 10 HG2 -0.01 0.00 -0.21 -0.04 2.34 2.07 2ytoA7 GLU 10 HG3 -0.02 0.01 -0.00 -0.04 2.34 2.29 2ytoA7 LYS 11 H -0.02 0.20 -0.26 -0.55 8.42 7.80 2ytoA7 LYS 11 HA -0.05 0.07 0.64 -0.75 4.32 4.24 2ytoA7 LYS 11 HB2 0.01 0.05 0.14 -0.04 1.87 2.03 2ytoA7 LYS 11 HB3 0.03 0.13 0.20 -0.04 1.79 2.11 2ytoA7 LYS 11 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.42 2ytoA7 LYS 11 HG3 -0.01 -0.09 -0.02 -0.04 1.46 1.30 2ytoA7 LYS 11 HD2 -0.02 -0.04 0.01 -0.04 1.69 1.60 2ytoA7 LYS 11 HD3 0.00 -0.06 -0.08 -0.04 1.68 1.50 2ytoA7 LYS 11 HE2 -0.01 0.01 -0.07 -0.04 2.99 2.88 2ytoA7 LYS 11 HE3 -0.04 -0.00 -0.10 -0.04 2.99 2.81 2ytoA7 PRO 12 HA -0.14 0.13 0.43 -0.51 4.44 4.36 2ytoA7 PRO 12 HB2 -0.60 -0.04 -0.03 -0.04 2.28 1.56 2ytoA7 PRO 12 HB3 -0.25 0.04 0.12 -0.04 2.02 1.89 2ytoA7 PRO 12 HG2 -1.20 -0.06 0.04 -0.04 2.03 0.77 2ytoA7 PRO 12 HG3 -0.38 0.04 0.11 -0.04 2.03 1.76 2ytoA7 PRO 12 HD2 -0.14 0.13 0.35 -0.04 3.68 3.99 2ytoA7 PRO 12 HD3 -0.14 0.19 0.30 -0.04 3.65 3.96 2ytoA7 TYR 13 H -0.22 0.18 -0.08 -0.55 8.29 7.61 2ytoA7 TYR 13 HA 0.09 0.16 0.73 -0.75 4.56 4.79 2ytoA7 TYR 13 HB2 0.28 -0.12 -0.02 -0.04 3.06 3.16 2ytoA7 TYR 13 HB3 0.18 -0.03 -0.05 -0.04 2.98 3.04 2ytoA7 TYR 13 HD2 0.10 0.01 -0.45 -0.04 7.15 6.78 2ytoA7 TYR 13 HE2 0.02 0.05 -0.61 -0.04 6.85 6.26 2ytoA7 LYS 14 H 0.24 0.15 0.02 -0.55 8.42 8.28 2ytoA7 LYS 14 HA 0.15 0.18 0.75 -0.75 4.32 4.65 2ytoA7 LYS 14 HB2 0.06 0.15 -0.14 -0.04 1.87 1.89 2ytoA7 LYS 14 HB3 0.07 -0.01 -0.07 -0.04 1.79 1.74 2ytoA7 LYS 14 HG2 0.03 -0.05 -0.13 -0.04 1.46 1.27 2ytoA7 LYS 14 HG3 0.06 0.08 -0.37 -0.04 1.46 1.19 2ytoA7 LYS 14 HD2 0.02 0.23 -0.09 -0.04 1.69 1.81 2ytoA7 LYS 14 HD3 0.01 -0.06 -0.12 -0.04 1.68 1.46 2ytoA7 LYS 14 HE2 0.01 -0.04 -0.16 -0.04 2.99 2.76 2ytoA7 LYS 14 HE3 0.02 0.09 -0.10 -0.04 2.99 2.96 2ytoA7 CYS 15 H 0.21 0.51 0.21 -0.55 8.50 8.88 2ytoA7 CYS 15 HA 0.15 0.08 0.54 -0.75 4.58 4.61 2ytoA7 CYS 15 HB2 0.46 0.08 0.07 -0.04 2.97 3.55 2ytoA7 CYS 15 HB3 0.25 -0.23 0.16 -0.04 2.97 3.12 2ytoA7 SER 16 H 0.04 0.05 0.24 -0.55 8.46 8.24 2ytoA7 SER 16 HA 0.03 0.27 0.85 -0.75 4.49 4.88 2ytoA7 SER 16 HB2 0.00 0.06 0.03 -0.04 3.95 4.00 2ytoA7 SER 16 HB3 0.02 0.08 -0.02 -0.04 3.93 3.97 2ytoA7 ASP 17 H -0.06 -0.11 0.14 -0.55 8.40 7.82 2ytoA7 ASP 17 HA -0.08 0.15 0.40 -0.75 4.63 4.34 2ytoA7 ASP 17 HB2 -0.62 -0.14 0.14 -0.04 2.71 2.05 2ytoA7 ASP 17 HB3 -0.43 0.12 -0.00 -0.04 2.70 2.34 2ytoA7 CYS 18 H 0.10 -0.18 -0.17 -0.55 8.50 7.70 2ytoA7 CYS 18 HA 0.08 0.29 0.84 -0.75 4.58 5.04 2ytoA7 CYS 18 HB2 0.14 0.07 -0.07 -0.04 2.97 3.07 2ytoA7 CYS 18 HB3 0.33 0.04 -0.07 -0.04 2.97 3.23 2ytoA7 GLY 19 H 0.12 -0.25 -0.20 -0.55 8.43 7.56 2ytoA7 GLY 19 HA2 0.04 0.25 0.25 -0.51 4.01 4.04 2ytoA7 GLY 19 HA3 0.02 0.25 0.87 -0.51 4.01 4.64 2ytoA7 LYS 20 H 0.06 0.03 0.18 -0.55 8.42 8.13 2ytoA7 LYS 20 HA -0.13 0.26 0.86 -0.75 4.32 4.55 2ytoA7 LYS 20 HB2 -0.15 -0.12 -0.02 -0.04 1.87 1.54 2ytoA7 LYS 20 HB3 -0.57 0.07 0.05 -0.04 1.79 1.30 2ytoA7 LYS 20 HG2 -0.20 0.03 0.04 -0.04 1.46 1.30 2ytoA7 LYS 20 HG3 -0.07 0.10 -0.34 -0.04 1.46 1.11 2ytoA7 LYS 20 HD2 -0.25 -0.06 -0.07 -0.04 1.69 1.26 2ytoA7 LYS 20 HD3 -0.21 0.02 -0.02 -0.04 1.68 1.42 2ytoA7 LYS 20 HE2 0.01 0.02 -0.14 -0.04 2.99 2.84 2ytoA7 LYS 20 HE3 0.03 0.01 -0.06 -0.04 2.99 2.92 2ytoA7 ALA 21 H -0.45 0.25 0.19 -0.55 8.40 7.85 2ytoA7 ALA 21 HA -0.00 0.14 0.72 -0.75 4.34 4.44 2ytoA7 ALA 21 HB3 -0.06 0.05 0.03 -0.04 1.41 1.39 2ytoA7 PHE 22 H 0.26 0.45 0.15 -0.55 8.34 8.64 2ytoA7 PHE 22 HA 0.05 0.17 0.67 -0.75 4.62 4.76 2ytoA7 PHE 22 HB2 0.10 0.03 -0.15 -0.04 3.15 3.09 2ytoA7 PHE 22 HB3 0.02 -0.16 0.08 -0.04 3.06 2.96 2ytoA7 PHE 22 HD2 0.03 -0.08 -0.25 -0.04 7.28 6.94 2ytoA7 PHE 22 HE2 -0.06 -0.03 -0.13 -0.04 7.38 7.12 2ytoA7 PHE 22 HZ -0.92 -0.01 -0.07 -0.04 7.32 6.29 2ytoA7 THR 23 H 0.26 0.05 0.20 -0.55 8.28 8.25 2ytoA7 THR 23 HA 0.17 0.25 0.95 -0.75 4.39 5.01 2ytoA7 THR 23 HB 0.11 -0.04 0.08 -0.04 4.32 4.43 2ytoA7 THR 23 HG23 0.06 0.02 0.04 -0.04 1.22 1.29 2ytoA7 ARG 24 H 0.21 -0.04 0.18 -0.55 8.46 8.25 2ytoA7 ARG 24 HA 0.25 0.32 0.97 -0.75 4.34 5.12 2ytoA7 ARG 24 HB2 0.03 -0.03 0.13 -0.04 1.90 1.99 2ytoA7 ARG 24 HB3 -0.02 -0.11 0.09 -0.04 1.80 1.72 2ytoA7 ARG 24 HG2 0.08 0.07 -0.20 -0.04 1.67 1.58 2ytoA7 ARG 24 HG3 0.04 0.05 0.01 -0.04 1.67 1.73 2ytoA7 ARG 24 HD2 0.06 -0.02 0.13 -0.04 3.22 3.34 2ytoA7 ARG 24 HD3 0.04 0.09 0.03 -0.04 3.22 3.34 2ytoA7 LYS 25 H 0.00 0.25 0.16 -0.55 8.42 8.28 2ytoA7 LYS 25 HA -1.11 0.13 0.37 -0.75 4.32 2.96 2ytoA7 LYS 25 HB2 -0.02 0.09 0.15 -0.04 1.87 2.04 2ytoA7 LYS 25 HB3 -0.28 -0.02 0.11 -0.04 1.79 1.56 2ytoA7 LYS 25 HG2 -0.24 0.06 0.00 -0.04 1.46 1.24 2ytoA7 LYS 25 HG3 -0.79 -0.05 -0.06 -0.04 1.46 0.53 2ytoA7 LYS 25 HD2 -0.10 -0.04 0.03 -0.04 1.69 1.53 2ytoA7 LYS 25 HD3 0.20 0.05 0.01 -0.04 1.68 1.90 2ytoA7 LYS 25 HE2 0.13 0.02 -0.00 -0.04 2.99 3.09 2ytoA7 LYS 25 HE3 0.25 -0.02 -0.01 -0.04 2.99 3.18 2ytoA7 SER 26 H -0.23 0.12 -0.09 -0.55 8.46 7.72 2ytoA7 SER 26 HA -0.26 0.09 0.40 -0.75 4.49 3.97 2ytoA7 SER 26 HB2 -0.08 0.08 0.00 -0.04 3.95 3.91 2ytoA7 SER 26 HB3 -0.13 0.07 0.10 -0.04 3.93 3.92 2ytoA7 GLY 27 H -0.16 0.03 -0.32 -0.55 8.43 7.42 2ytoA7 GLY 27 HA2 -0.06 0.08 0.31 -0.51 4.01 3.83 2ytoA7 GLY 27 HA3 -0.03 -0.01 0.29 -0.51 4.01 3.74 2ytoA7 LEU 28 H -0.58 0.28 -0.56 -0.55 8.37 6.97 2ytoA7 LEU 28 HA -1.52 0.10 0.59 -0.75 4.35 2.77 2ytoA7 LEU 28 HB2 -0.60 -0.05 -0.06 -0.04 1.64 0.90 2ytoA7 LEU 28 HB3 -0.50 0.14 0.11 -0.04 1.64 1.35 2ytoA7 LEU 28 HG -0.10 0.01 -0.28 -0.04 1.64 1.23 2ytoA7 LEU 28 HD13 0.12 -0.02 -0.10 -0.04 0.93 0.90 2ytoA7 LEU 28 HD23 0.08 0.00 -0.06 -0.04 0.89 0.87 2ytoA7 HIS 29 H -0.15 0.54 0.13 -0.55 8.41 8.38 2ytoA7 HIS 29 HA -0.13 0.02 0.38 -0.75 4.63 4.15 2ytoA7 HIS 29 HB2 -0.14 -0.02 0.24 -0.04 3.26 3.29 2ytoA7 HIS 29 HB3 -0.09 0.02 -0.01 -0.04 3.20 3.08 2ytoA7 HIS 29 HD2 -0.17 -0.03 0.03 -0.04 6.97 6.76 2ytoA7 HIS 29 HE1 -0.04 0.02 -0.02 -0.04 7.75 7.67 2ytoA7 ILE 30 H -0.04 0.55 -0.08 -0.55 8.25 8.14 2ytoA7 ILE 30 HA -0.01 0.03 0.36 -0.75 4.18 3.81 2ytoA7 ILE 30 HB -0.02 0.06 -0.01 -0.04 1.89 1.88 2ytoA7 ILE 30 HG12 -0.00 0.01 0.01 -0.04 1.49 1.46 2ytoA7 ILE 30 HG13 -0.02 -0.02 0.06 -0.04 1.21 1.19 2ytoA7 ILE 30 HG23 0.01 -0.00 -0.05 -0.04 0.93 0.84 2ytoA7 ILE 30 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.73 2ytoA7 HIS 31 H -0.06 0.19 -0.49 -0.55 8.41 7.49 2ytoA7 HIS 31 HA -0.01 0.03 0.39 -0.75 4.63 4.29 2ytoA7 HIS 31 HB2 0.06 0.05 0.14 -0.04 3.26 3.47 2ytoA7 HIS 31 HB3 -0.33 0.10 0.23 -0.04 3.20 3.15 2ytoA7 HIS 31 HD2 0.24 -0.04 -0.08 -0.04 6.97 7.04 2ytoA7 HIS 31 HE1 0.08 0.03 -0.05 -0.04 7.75 7.77 2ytoA7 GLN 32 H -0.06 0.68 -0.10 -0.55 8.47 8.43 2ytoA7 GLN 32 HA -0.07 -0.06 0.38 -0.75 4.36 3.85 2ytoA7 GLN 32 HB2 -0.09 0.21 0.21 -0.04 2.15 2.44 2ytoA7 GLN 32 HB3 -0.07 -0.02 -0.03 -0.04 2.02 1.85 2ytoA7 GLN 32 HG2 -0.00 -0.01 -0.00 -0.04 2.40 2.34 2ytoA7 GLN 32 HG3 -0.06 -0.03 -0.02 -0.04 2.39 2.23 2ytoA7 GLN 32 HE21 0.06 -0.04 -0.00 -0.04 6.97 6.95 2ytoA7 GLN 32 HE22 -0.07 -0.04 0.04 -0.04 7.69 7.58 2ytoA7 GLN 33 H -0.07 0.42 -0.13 -0.55 8.47 8.15 2ytoA7 GLN 33 HA -0.04 -0.05 0.30 -0.75 4.36 3.81 2ytoA7 GLN 33 HB2 -0.04 0.20 0.14 -0.04 2.15 2.41 2ytoA7 GLN 33 HB3 -0.03 0.00 -0.04 -0.04 2.02 1.91 2ytoA7 GLN 33 HG2 -0.05 0.04 0.05 -0.04 2.40 2.40 2ytoA7 GLN 33 HG3 -0.03 -0.05 0.01 -0.04 2.39 2.28 2ytoA7 GLN 33 HE21 -0.03 -0.03 -0.02 -0.04 6.97 6.85 2ytoA7 GLN 33 HE22 -0.03 -0.01 -0.02 -0.04 7.69 7.59 2ytoA7 SER 34 H -0.08 0.27 -0.33 -0.55 8.46 7.77 2ytoA7 SER 34 HA -0.06 -0.03 0.31 -0.75 4.49 3.96 2ytoA7 SER 34 HB2 -0.20 0.27 0.19 -0.04 3.95 4.17 2ytoA7 SER 34 HB3 -0.19 -0.03 -0.03 -0.04 3.93 3.63 2ytoA7 HIS 35 H -0.23 0.23 -0.11 -0.55 8.41 7.75 2ytoA7 HIS 35 HA -0.06 -0.05 0.30 -0.75 4.63 4.06 2ytoA7 HIS 35 HB2 -0.13 0.18 0.19 -0.04 3.26 3.46 2ytoA7 HIS 35 HB3 -0.07 -0.07 -0.03 -0.04 3.20 2.99 2ytoA7 HIS 35 HD2 -0.51 0.02 -0.02 -0.04 6.97 6.42 2ytoA7 HIS 35 HE1 0.03 0.02 -0.13 -0.04 7.75 7.63 2ytoA7 THR 36 H 0.03 0.27 -0.16 -0.55 8.28 7.87 2ytoA7 THR 36 HA 0.01 -0.09 0.33 -0.75 4.39 3.89 2ytoA7 THR 36 HB -0.02 0.16 0.06 -0.04 4.32 4.49 2ytoA7 THR 36 HG23 -0.01 -0.05 0.03 -0.04 1.22 1.14 2ytoA7 GLY 37 H 0.00 0.04 0.17 -0.55 8.43 8.09 2ytoA7 GLY 37 HA2 -0.00 -0.07 0.35 -0.51 4.01 3.78 2ytoA7 GLY 37 HA3 -0.00 0.20 0.90 -0.51 4.01 4.60 2ytoA7 GLU 38 H 0.01 0.28 0.11 -0.55 8.60 8.45 2ytoA7 GLU 38 HA 0.02 0.12 0.91 -0.75 4.29 4.58 2ytoA7 GLU 38 HB2 0.01 0.00 -0.07 -0.04 2.09 1.99 2ytoA7 GLU 38 HB3 0.01 -0.00 0.16 -0.04 1.99 2.12 2ytoA7 GLU 38 HG2 0.03 -0.02 -0.15 -0.04 2.34 2.15 2ytoA7 GLU 38 HG3 0.02 -0.01 -0.03 -0.04 2.34 2.29 2ytoA7 ARG 39 H 0.04 0.21 -0.03 -0.55 8.46 8.12 2ytoA7 ARG 39 HA 0.11 0.01 0.58 -0.75 4.34 4.29 2ytoA7 ARG 39 HB2 0.03 0.17 -0.26 -0.04 1.90 1.80 2ytoA7 ARG 39 HB3 0.03 0.06 -0.02 -0.04 1.80 1.82 2ytoA7 ARG 39 HG2 0.11 -0.07 0.03 -0.04 1.67 1.70 2ytoA7 ARG 39 HG3 -0.00 -0.00 -0.07 -0.04 1.67 1.55 2ytoA7 ARG 39 HD2 -0.01 -0.05 -0.23 -0.04 3.22 2.90 2ytoA7 ARG 39 HD3 -0.13 0.15 -0.74 -0.04 3.22 2.46 2ytoA7 HIS 40 H 0.31 0.13 0.07 -0.55 8.41 8.37 2ytoA7 HIS 40 HA 0.01 -0.01 0.34 -0.75 4.63 4.22 2ytoA7 HIS 40 HB2 0.01 -0.00 0.01 -0.04 3.26 3.24 2ytoA7 HIS 40 HB3 0.01 0.01 0.12 -0.04 3.20 3.30 2ytoA7 HIS 40 HD2 0.01 -0.03 0.10 -0.04 6.97 7.00 2ytoA7 HIS 40 HE1 0.01 0.02 0.04 -0.04 7.75 7.78 2ytoA7 SER 41 H 0.02 0.12 0.15 -0.55 8.46 8.20 2ytoA7 SER 41 HA -0.10 0.16 0.87 -0.75 4.49 4.66 2ytoA7 SER 41 HB2 0.00 0.13 0.09 -0.04 3.95 4.13 2ytoA7 SER 41 HB3 -0.00 -0.05 0.26 -0.04 3.93 4.09 2ytoA7 GLY 42 H -0.10 0.24 -0.09 -0.55 8.43 7.93 2ytoA7 GLY 42 HA2 -0.00 0.04 0.32 -0.51 4.01 3.86 2ytoA7 GLY 42 HA3 -0.00 0.22 0.74 -0.51 4.01 4.46 2ytoA7 PRO 43 HA 0.06 0.04 0.40 -0.51 4.44 4.43 2ytoA7 PRO 43 HB2 0.08 0.06 0.08 -0.04 2.28 2.45 2ytoA7 PRO 43 HB3 0.15 -0.01 0.06 -0.04 2.02 2.19 2ytoA7 PRO 43 HG2 0.12 0.06 0.11 -0.04 2.03 2.28 2ytoA7 PRO 43 HG3 0.40 0.05 0.07 -0.04 2.03 2.51 2ytoA7 PRO 43 HD2 0.05 0.14 0.15 -0.04 3.68 3.97 2ytoA7 PRO 43 HD3 0.09 0.08 0.00 -0.04 3.65 3.78 2ytoA7 SER 44 H 0.03 0.25 0.26 -0.55 8.46 8.46 2ytoA7 SER 44 HA 0.02 0.00 0.29 -0.75 4.49 4.05 2ytoA7 SER 44 HB2 0.02 0.23 0.14 -0.04 3.95 4.30 2ytoA7 SER 44 HB3 0.01 -0.03 0.18 -0.04 3.93 4.05 2ytoA7 SER 45 H 0.02 0.29 -0.56 -0.55 8.46 7.67 2ytoA7 SER 45 HA 0.01 0.16 0.87 -0.75 4.49 4.79 2ytoA7 SER 45 HB2 0.02 0.08 -0.26 -0.04 3.95 3.75 2ytoA7 SER 45 HB3 0.01 -0.07 -0.04 -0.04 3.93 3.79 2ytoA7 GLY 46 H 0.01 0.27 -0.02 -0.55 8.43 8.15 2ytoA7 GLY 46 HA2 0.00 0.14 0.25 -0.51 4.01 3.89 2ytoA7 GLY 46 HA3 0.01 0.10 0.17 -0.51 4.01 3.77