============================================================================= 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 1.906 13.012 -3.684 -99.200 -91.000 PHE 22 1.000 -1.476 7.909 2.886 -99.200 -91.000 HIS 29 0.900 6.615 6.809 -2.640 -99.200 -91.000 HIS 31 0.900 -1.207 2.828 3.440 -99.200 -91.000 HIS 35 0.900 -2.282 -1.408 1.121 -99.200 -91.000 HIS 40 0.900 11.050 -16.261 1.685 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytoA1 GLY 1 HA2 -0.00 -0.02 0.14 -0.51 4.01 3.61 2ytoA1 GLY 1 HA3 -0.00 -0.04 0.13 -0.51 4.01 3.58 2ytoA1 SER 2 H -0.00 0.16 0.01 -0.55 8.46 8.08 2ytoA1 SER 2 HA -0.00 0.16 0.95 -0.75 4.49 4.84 2ytoA1 SER 2 HB2 -0.00 0.06 -0.07 -0.04 3.95 3.89 2ytoA1 SER 2 HB3 -0.00 -0.01 0.15 -0.04 3.93 4.03 2ytoA1 SER 3 H -0.00 0.14 0.07 -0.55 8.46 8.12 2ytoA1 SER 3 HA -0.00 0.23 0.91 -0.75 4.49 4.87 2ytoA1 SER 3 HB2 -0.00 -0.01 0.01 -0.04 3.95 3.91 2ytoA1 SER 3 HB3 -0.00 0.03 -0.09 -0.04 3.93 3.83 2ytoA1 GLY 4 H -0.01 0.01 0.09 -0.55 8.43 7.98 2ytoA1 GLY 4 HA2 -0.01 0.02 0.30 -0.51 4.01 3.82 2ytoA1 GLY 4 HA3 -0.01 0.20 0.98 -0.51 4.01 4.66 2ytoA1 SER 5 H -0.01 0.23 0.09 -0.55 8.46 8.22 2ytoA1 SER 5 HA -0.01 0.07 0.27 -0.75 4.49 4.06 2ytoA1 SER 5 HB2 -0.01 -0.04 -0.17 -0.04 3.95 3.69 2ytoA1 SER 5 HB3 -0.01 0.14 0.03 -0.04 3.93 4.05 2ytoA1 SER 6 H -0.01 -0.10 -0.37 -0.55 8.46 7.43 2ytoA1 SER 6 HA -0.01 0.24 0.85 -0.75 4.49 4.82 2ytoA1 SER 6 HB2 -0.01 0.18 -0.16 -0.04 3.95 3.92 2ytoA1 SER 6 HB3 -0.01 -0.14 0.01 -0.04 3.93 3.75 2ytoA1 GLY 7 H -0.01 0.00 0.04 -0.55 8.43 7.91 2ytoA1 GLY 7 HA2 -0.01 -0.02 0.39 -0.51 4.01 3.86 2ytoA1 GLY 7 HA3 -0.01 0.03 0.30 -0.51 4.01 3.82 2ytoA1 THR 8 H -0.01 0.07 0.25 -0.55 8.28 8.04 2ytoA1 THR 8 HA -0.01 0.13 0.45 -0.75 4.39 4.20 2ytoA1 THR 8 HB -0.01 0.07 0.13 -0.04 4.32 4.47 2ytoA1 THR 8 HG23 -0.01 -0.02 0.06 -0.04 1.22 1.21 2ytoA1 GLY 9 H -0.01 -0.05 -0.05 -0.55 8.43 7.76 2ytoA1 GLY 9 HA2 -0.01 0.05 0.28 -0.51 4.01 3.82 2ytoA1 GLY 9 HA3 -0.02 -0.02 0.24 -0.51 4.01 3.70 2ytoA1 GLU 10 H -0.01 0.09 0.01 -0.55 8.60 8.15 2ytoA1 GLU 10 HA -0.02 0.28 0.86 -0.75 4.29 4.66 2ytoA1 GLU 10 HB2 -0.00 0.01 0.21 -0.04 2.09 2.26 2ytoA1 GLU 10 HB3 -0.01 0.10 0.01 -0.04 1.99 2.06 2ytoA1 GLU 10 HG2 -0.00 -0.07 0.08 -0.04 2.34 2.31 2ytoA1 GLU 10 HG3 0.01 -0.05 0.13 -0.04 2.34 2.39 2ytoA1 LYS 11 H -0.02 0.19 -0.41 -0.55 8.42 7.62 2ytoA1 LYS 11 HA 0.03 0.31 0.83 -0.75 4.32 4.74 2ytoA1 LYS 11 HB2 -0.01 -0.05 -0.02 -0.04 1.87 1.74 2ytoA1 LYS 11 HB3 0.03 0.05 -0.01 -0.04 1.79 1.81 2ytoA1 LYS 11 HG2 -0.05 0.04 -0.61 -0.04 1.46 0.80 2ytoA1 LYS 11 HG3 0.03 0.02 -0.70 -0.04 1.46 0.76 2ytoA1 LYS 11 HD2 -0.01 -0.26 -0.44 -0.04 1.69 0.93 2ytoA1 LYS 11 HD3 -0.03 0.02 -0.15 -0.04 1.68 1.48 2ytoA1 LYS 11 HE2 -0.01 0.00 -0.16 -0.04 2.99 2.78 2ytoA1 LYS 11 HE3 -0.02 -0.04 -0.09 -0.04 2.99 2.80 2ytoA1 PRO 12 HA -0.18 0.07 0.36 -0.51 4.44 4.18 2ytoA1 PRO 12 HB2 -0.76 -0.00 0.06 -0.04 2.28 1.53 2ytoA1 PRO 12 HB3 -0.25 0.03 0.08 -0.04 2.02 1.84 2ytoA1 PRO 12 HG2 -0.71 -0.03 -0.05 -0.04 2.03 1.21 2ytoA1 PRO 12 HG3 -0.20 0.04 0.05 -0.04 2.03 1.87 2ytoA1 PRO 12 HD2 -0.02 0.23 0.26 -0.04 3.68 4.11 2ytoA1 PRO 12 HD3 -0.08 0.07 -0.26 -0.04 3.65 3.34 2ytoA1 TYR 13 H 0.00 0.25 -0.67 -0.55 8.29 7.33 2ytoA1 TYR 13 HA 0.08 0.18 0.86 -0.75 4.56 4.93 2ytoA1 TYR 13 HB2 0.16 -0.03 -0.12 -0.04 3.06 3.03 2ytoA1 TYR 13 HB3 0.12 -0.01 -0.05 -0.04 2.98 2.99 2ytoA1 TYR 13 HD2 0.07 0.03 -0.27 -0.04 7.15 6.94 2ytoA1 TYR 13 HE2 0.03 -0.03 -0.01 -0.04 6.85 6.80 2ytoA1 LYS 14 H 0.21 0.26 0.08 -0.55 8.42 8.42 2ytoA1 LYS 14 HA 0.24 0.21 0.89 -0.75 4.32 4.91 2ytoA1 LYS 14 HB2 0.07 0.07 -0.21 -0.04 1.87 1.76 2ytoA1 LYS 14 HB3 0.08 0.02 -0.05 -0.04 1.79 1.81 2ytoA1 LYS 14 HG2 0.05 0.04 -0.22 -0.04 1.46 1.28 2ytoA1 LYS 14 HG3 0.09 0.03 -0.47 -0.04 1.46 1.07 2ytoA1 LYS 14 HD2 0.02 -0.10 -0.47 -0.04 1.69 1.09 2ytoA1 LYS 14 HD3 0.02 -0.00 -0.48 -0.04 1.68 1.17 2ytoA1 LYS 14 HE2 0.01 0.04 -0.14 -0.04 2.99 2.86 2ytoA1 LYS 14 HE3 -0.02 0.01 -0.14 -0.04 2.99 2.80 2ytoA1 CYS 15 H 0.34 0.63 0.22 -0.55 8.50 9.14 2ytoA1 CYS 15 HA 0.17 0.08 0.47 -0.75 4.58 4.55 2ytoA1 CYS 15 HB2 0.58 0.15 0.19 -0.04 2.97 3.86 2ytoA1 CYS 15 HB3 0.34 -0.32 0.34 -0.04 2.97 3.29 2ytoA1 SER 16 H 0.05 0.21 0.22 -0.55 8.46 8.40 2ytoA1 SER 16 HA 0.03 0.14 0.47 -0.75 4.49 4.38 2ytoA1 SER 16 HB2 0.03 0.06 0.14 -0.04 3.95 4.14 2ytoA1 SER 16 HB3 -0.00 0.00 0.17 -0.04 3.93 4.06 2ytoA1 ASP 17 H 0.01 -0.00 -0.89 -0.55 8.40 6.96 2ytoA1 ASP 17 HA -0.10 0.27 0.87 -0.75 4.63 4.92 2ytoA1 ASP 17 HB2 -0.51 -0.13 -0.00 -0.04 2.71 2.02 2ytoA1 ASP 17 HB3 -0.55 0.09 -0.03 -0.04 2.70 2.16 2ytoA1 CYS 18 H 0.06 -0.16 0.08 -0.55 8.50 7.94 2ytoA1 CYS 18 HA 0.07 0.29 0.95 -0.75 4.58 5.13 2ytoA1 CYS 18 HB2 0.17 0.07 -0.02 -0.04 2.97 3.14 2ytoA1 CYS 18 HB3 0.34 0.05 -0.05 -0.04 2.97 3.26 2ytoA1 GLY 19 H 0.14 -0.13 0.20 -0.55 8.43 8.08 2ytoA1 GLY 19 HA2 0.05 0.08 0.29 -0.51 4.01 3.92 2ytoA1 GLY 19 HA3 0.03 0.27 0.96 -0.51 4.01 4.76 2ytoA1 LYS 20 H 0.11 0.06 0.23 -0.55 8.42 8.27 2ytoA1 LYS 20 HA -0.17 0.24 0.99 -0.75 4.32 4.63 2ytoA1 LYS 20 HB2 0.03 -0.12 0.13 -0.04 1.87 1.87 2ytoA1 LYS 20 HB3 -0.74 0.07 -0.05 -0.04 1.79 1.02 2ytoA1 LYS 20 HG2 -0.22 0.06 0.01 -0.04 1.46 1.26 2ytoA1 LYS 20 HG3 -0.06 0.06 -0.28 -0.04 1.46 1.14 2ytoA1 LYS 20 HD2 -0.03 -0.04 -0.06 -0.04 1.69 1.51 2ytoA1 LYS 20 HD3 -0.36 -0.01 -0.02 -0.04 1.68 1.25 2ytoA1 LYS 20 HE2 -0.06 0.01 -0.02 -0.04 2.99 2.88 2ytoA1 LYS 20 HE3 -0.11 0.01 -0.02 -0.04 2.99 2.83 2ytoA1 ALA 21 H -0.23 0.21 0.13 -0.55 8.40 7.96 2ytoA1 ALA 21 HA 0.00 0.17 0.84 -0.75 4.34 4.60 2ytoA1 ALA 21 HB3 -0.06 0.02 0.05 -0.04 1.41 1.38 2ytoA1 PHE 22 H 0.26 0.84 0.34 -0.55 8.34 9.22 2ytoA1 PHE 22 HA 0.04 0.17 0.93 -0.75 4.62 5.00 2ytoA1 PHE 22 HB2 0.14 0.00 -0.12 -0.04 3.15 3.13 2ytoA1 PHE 22 HB3 0.08 -0.12 -0.07 -0.04 3.06 2.91 2ytoA1 PHE 22 HD2 0.06 -0.03 -0.14 -0.04 7.28 7.12 2ytoA1 PHE 22 HE2 -0.02 -0.04 0.01 -0.04 7.38 7.29 2ytoA1 PHE 22 HZ -0.75 -0.01 -0.02 -0.04 7.32 6.50 2ytoA1 THR 23 H 0.17 0.12 0.18 -0.55 8.28 8.20 2ytoA1 THR 23 HA 0.10 0.33 0.90 -0.75 4.39 4.96 2ytoA1 THR 23 HB 0.08 -0.11 0.15 -0.04 4.32 4.41 2ytoA1 THR 23 HG23 0.05 0.01 0.08 -0.04 1.22 1.32 2ytoA1 ARG 24 H 0.20 0.02 0.05 -0.55 8.46 8.17 2ytoA1 ARG 24 HA 0.16 0.28 0.95 -0.75 4.34 4.98 2ytoA1 ARG 24 HB2 0.03 -0.11 0.07 -0.04 1.90 1.86 2ytoA1 ARG 24 HB3 0.07 0.17 0.07 -0.04 1.80 2.06 2ytoA1 ARG 24 HG2 0.10 0.08 0.13 -0.04 1.67 1.95 2ytoA1 ARG 24 HG3 0.10 -0.16 0.24 -0.04 1.67 1.81 2ytoA1 ARG 24 HD2 0.05 0.05 0.08 -0.04 3.22 3.36 2ytoA1 ARG 24 HD3 0.02 -0.02 0.05 -0.04 3.22 3.23 2ytoA1 LYS 25 H 0.14 0.30 0.12 -0.55 8.42 8.43 2ytoA1 LYS 25 HA -0.94 0.10 0.25 -0.75 4.32 2.98 2ytoA1 LYS 25 HB2 -0.65 0.05 0.04 -0.04 1.87 1.27 2ytoA1 LYS 25 HB3 -0.62 0.10 0.11 -0.04 1.79 1.33 2ytoA1 LYS 25 HG2 -0.22 -0.09 -0.05 -0.04 1.46 1.06 2ytoA1 LYS 25 HG3 -0.22 0.09 -0.01 -0.04 1.46 1.28 2ytoA1 LYS 25 HD2 0.09 0.10 0.11 -0.04 1.69 1.95 2ytoA1 LYS 25 HD3 0.00 -0.17 0.13 -0.04 1.68 1.60 2ytoA1 LYS 25 HE2 -0.05 0.04 0.02 -0.04 2.99 2.97 2ytoA1 LYS 25 HE3 0.02 0.06 0.04 -0.04 2.99 3.08 2ytoA1 SER 26 H -0.11 0.03 -0.53 -0.55 8.46 7.31 2ytoA1 SER 26 HA -0.19 0.11 0.53 -0.75 4.49 4.19 2ytoA1 SER 26 HB2 -0.06 0.06 -0.02 -0.04 3.95 3.89 2ytoA1 SER 26 HB3 -0.11 0.07 0.05 -0.04 3.93 3.89 2ytoA1 GLY 27 H -0.01 0.06 -0.04 -0.55 8.43 7.89 2ytoA1 GLY 27 HA2 -0.00 0.06 0.32 -0.51 4.01 3.87 2ytoA1 GLY 27 HA3 0.09 -0.01 0.33 -0.51 4.01 3.92 2ytoA1 LEU 28 H -0.24 0.19 -0.93 -0.55 8.37 6.84 2ytoA1 LEU 28 HA -1.63 0.12 0.65 -0.75 4.35 2.74 2ytoA1 LEU 28 HB2 -0.46 -0.01 -0.11 -0.04 1.64 1.03 2ytoA1 LEU 28 HB3 -0.17 0.13 0.01 -0.04 1.64 1.57 2ytoA1 LEU 28 HG -0.11 0.04 -0.35 -0.04 1.64 1.18 2ytoA1 LEU 28 HD13 0.08 -0.02 -0.02 -0.04 0.93 0.92 2ytoA1 LEU 28 HD23 0.13 0.00 -0.22 -0.04 0.89 0.76 2ytoA1 HIS 29 H -0.00 0.39 0.15 -0.55 8.41 8.41 2ytoA1 HIS 29 HA -0.12 0.01 0.40 -0.75 4.63 4.17 2ytoA1 HIS 29 HB2 -0.13 0.00 0.31 -0.04 3.26 3.40 2ytoA1 HIS 29 HB3 -0.09 0.01 0.01 -0.04 3.20 3.09 2ytoA1 HIS 29 HD2 -0.22 0.07 0.13 -0.04 6.97 6.91 2ytoA1 HIS 29 HE1 -0.07 0.02 0.00 -0.04 7.75 7.65 2ytoA1 ILE 30 H -0.01 0.52 -0.13 -0.55 8.25 8.08 2ytoA1 ILE 30 HA -0.01 0.04 0.36 -0.75 4.18 3.82 2ytoA1 ILE 30 HB -0.02 0.05 -0.06 -0.04 1.89 1.82 2ytoA1 ILE 30 HG12 -0.01 0.01 -0.04 -0.04 1.49 1.42 2ytoA1 ILE 30 HG13 -0.00 -0.00 -0.01 -0.04 1.21 1.15 2ytoA1 ILE 30 HG23 0.00 0.01 -0.14 -0.04 0.93 0.76 2ytoA1 ILE 30 HD13 -0.02 -0.01 -0.13 -0.04 0.88 0.68 2ytoA1 HIS 31 H -0.06 0.21 -0.51 -0.55 8.41 7.50 2ytoA1 HIS 31 HA -0.04 0.04 0.45 -0.75 4.63 4.33 2ytoA1 HIS 31 HB2 -0.01 0.02 0.15 -0.04 3.26 3.38 2ytoA1 HIS 31 HB3 -0.41 0.12 0.30 -0.04 3.20 3.17 2ytoA1 HIS 31 HD2 0.14 -0.05 -0.01 -0.04 6.97 7.01 2ytoA1 HIS 31 HE1 -0.04 0.03 -0.03 -0.04 7.75 7.67 2ytoA1 GLN 32 H -0.13 0.66 -0.06 -0.55 8.47 8.39 2ytoA1 GLN 32 HA -0.15 -0.03 0.45 -0.75 4.36 3.89 2ytoA1 GLN 32 HB2 -0.15 0.19 0.19 -0.04 2.15 2.34 2ytoA1 GLN 32 HB3 -0.11 -0.01 -0.02 -0.04 2.02 1.84 2ytoA1 GLN 32 HG2 -0.03 -0.05 0.01 -0.04 2.40 2.29 2ytoA1 GLN 32 HG3 -0.12 -0.01 -0.03 -0.04 2.39 2.18 2ytoA1 GLN 32 HE21 -0.03 -0.06 -0.01 -0.04 6.97 6.82 2ytoA1 GLN 32 HE22 -0.09 0.06 -0.07 -0.04 7.69 7.54 2ytoA1 GLN 33 H -0.09 0.48 -0.18 -0.55 8.47 8.13 2ytoA1 GLN 33 HA -0.06 -0.00 0.31 -0.75 4.36 3.86 2ytoA1 GLN 33 HB2 -0.04 0.24 0.07 -0.04 2.15 2.37 2ytoA1 GLN 33 HB3 -0.04 -0.03 0.05 -0.04 2.02 1.96 2ytoA1 GLN 33 HG2 -0.05 0.22 0.09 -0.04 2.40 2.62 2ytoA1 GLN 33 HG3 -0.02 -0.06 0.01 -0.04 2.39 2.28 2ytoA1 GLN 33 HE21 -0.02 -0.00 -0.00 -0.04 6.97 6.90 2ytoA1 GLN 33 HE22 -0.03 -0.01 -0.00 -0.04 7.69 7.61 2ytoA1 SER 34 H -0.14 0.27 -0.89 -0.55 8.46 7.16 2ytoA1 SER 34 HA -0.07 0.07 0.54 -0.75 4.49 4.27 2ytoA1 SER 34 HB2 -0.21 0.24 0.15 -0.04 3.95 4.09 2ytoA1 SER 34 HB3 -0.11 -0.06 0.03 -0.04 3.93 3.74 2ytoA1 HIS 35 H -0.17 0.31 0.06 -0.55 8.41 8.07 2ytoA1 HIS 35 HA -0.06 0.01 0.39 -0.75 4.63 4.22 2ytoA1 HIS 35 HB2 -0.16 0.14 0.25 -0.04 3.26 3.45 2ytoA1 HIS 35 HB3 -0.08 -0.00 -0.04 -0.04 3.20 3.04 2ytoA1 HIS 35 HD2 -0.46 -0.04 -0.02 -0.04 6.97 6.40 2ytoA1 HIS 35 HE1 0.07 0.03 -0.09 -0.04 7.75 7.72 2ytoA1 THR 36 H 0.00 0.32 -0.28 -0.55 8.28 7.78 2ytoA1 THR 36 HA -0.00 -0.06 0.29 -0.75 4.39 3.86 2ytoA1 THR 36 HB -0.02 -0.02 0.06 -0.04 4.32 4.29 2ytoA1 THR 36 HG23 -0.03 -0.04 0.00 -0.04 1.22 1.11 2ytoA1 GLY 37 H -0.01 0.25 -0.93 -0.55 8.43 7.20 2ytoA1 GLY 37 HA2 -0.01 -0.04 0.36 -0.51 4.01 3.81 2ytoA1 GLY 37 HA3 0.00 0.06 0.35 -0.51 4.01 3.91 2ytoA1 GLU 38 H -0.01 0.10 0.11 -0.55 8.60 8.25 2ytoA1 GLU 38 HA -0.01 0.16 0.74 -0.75 4.29 4.43 2ytoA1 GLU 38 HB2 -0.01 0.02 0.07 -0.04 2.09 2.13 2ytoA1 GLU 38 HB3 0.00 -0.09 0.20 -0.04 1.99 2.07 2ytoA1 GLU 38 HG2 0.01 -0.05 -0.03 -0.04 2.34 2.23 2ytoA1 GLU 38 HG3 0.01 0.04 -0.22 -0.04 2.34 2.13 2ytoA1 ARG 39 H -0.01 0.34 0.19 -0.55 8.46 8.43 2ytoA1 ARG 39 HA 0.03 0.11 0.79 -0.75 4.34 4.53 2ytoA1 ARG 39 HB2 0.01 0.04 -0.24 -0.04 1.90 1.66 2ytoA1 ARG 39 HB3 0.00 0.03 -0.02 -0.04 1.80 1.77 2ytoA1 ARG 39 HG2 0.03 -0.07 -0.17 -0.04 1.67 1.42 2ytoA1 ARG 39 HG3 0.03 0.04 0.06 -0.04 1.67 1.76 2ytoA1 ARG 39 HD2 0.01 0.02 -0.05 -0.04 3.22 3.17 2ytoA1 ARG 39 HD3 0.01 -0.00 -0.05 -0.04 3.22 3.13 2ytoA1 HIS 40 H 0.10 0.29 0.05 -0.55 8.41 8.30 2ytoA1 HIS 40 HA -0.00 0.09 0.75 -0.75 4.63 4.72 2ytoA1 HIS 40 HB2 -0.00 0.01 -0.28 -0.04 3.26 2.94 2ytoA1 HIS 40 HB3 -0.00 -0.02 0.01 -0.04 3.20 3.14 2ytoA1 HIS 40 HD2 -0.00 -0.02 -0.06 -0.04 6.97 6.85 2ytoA1 HIS 40 HE1 -0.00 -0.02 0.01 -0.04 7.75 7.69 2ytoA1 SER 41 H 0.21 0.13 0.07 -0.55 8.46 8.33 2ytoA1 SER 41 HA 0.05 -0.01 0.39 -0.75 4.49 4.17 2ytoA1 SER 41 HB2 0.04 0.02 0.05 -0.04 3.95 4.01 2ytoA1 SER 41 HB3 0.06 0.01 0.15 -0.04 3.93 4.11 2ytoA1 GLY 42 H 0.01 0.14 0.30 -0.55 8.43 8.34 2ytoA1 GLY 42 HA2 -0.02 -0.02 0.34 -0.51 4.01 3.80 2ytoA1 GLY 42 HA3 -0.06 0.18 0.90 -0.51 4.01 4.52 2ytoA1 PRO 43 HA -0.01 0.08 0.39 -0.51 4.44 4.40 2ytoA1 PRO 43 HB2 -0.02 0.02 0.08 -0.04 2.28 2.33 2ytoA1 PRO 43 HB3 -0.01 0.01 0.12 -0.04 2.02 2.10 2ytoA1 PRO 43 HG2 -0.04 0.05 -0.01 -0.04 2.03 1.99 2ytoA1 PRO 43 HG3 -0.03 0.03 0.07 -0.04 2.03 2.06 2ytoA1 PRO 43 HD2 -0.06 0.16 0.24 -0.04 3.68 3.98 2ytoA1 PRO 43 HD3 -0.03 0.10 0.19 -0.04 3.65 3.87 2ytoA1 SER 44 H -0.03 0.05 -0.84 -0.55 8.46 7.09 2ytoA1 SER 44 HA -0.01 0.01 0.42 -0.75 4.49 4.16 2ytoA1 SER 44 HB2 -0.05 -0.04 -0.02 -0.04 3.95 3.79 2ytoA1 SER 44 HB3 0.02 0.17 0.06 -0.04 3.93 4.14 2ytoA1 SER 45 H 0.01 0.16 0.15 -0.55 8.46 8.23 2ytoA1 SER 45 HA 0.01 0.15 0.88 -0.75 4.49 4.78 2ytoA1 SER 45 HB2 0.01 0.04 0.02 -0.04 3.95 3.98 2ytoA1 SER 45 HB3 0.01 -0.02 0.22 -0.04 3.93 4.10 2ytoA1 GLY 46 H 0.02 0.22 -0.08 -0.55 8.43 8.04 2ytoA1 GLY 46 HA2 0.02 0.29 0.20 -0.51 4.01 4.01 2ytoA1 GLY 46 HA3 0.01 0.09 0.30 -0.51 4.01 3.90