============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 13 0.840 -9.924 2.115 -2.615 -99.200 -91.000 PHE 22 1.000 -4.267 3.685 4.568 -99.200 -91.000 HIS 23 0.900 -11.231 4.429 6.274 -99.200 -91.000 HIS 25 0.900 -8.024 5.354 -4.786 -99.200 -91.000 HIS 27 0.900 -8.762 8.524 5.150 -99.200 -91.000 HIS 31 0.900 0.279 4.748 4.094 -99.200 -91.000 HIS 35 0.900 5.298 4.082 1.788 -99.200 -91.000 TYR 38 0.840 13.377 10.348 -4.957 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytdA3 GLY 1 HA2 -0.00 -0.07 0.19 -0.51 4.01 3.62 2ytdA3 GLY 1 HA3 -0.00 -0.02 0.16 -0.51 4.01 3.63 2ytdA3 SER 2 H -0.00 0.16 0.07 -0.55 8.46 8.15 2ytdA3 SER 2 HA -0.00 0.16 0.95 -0.75 4.49 4.85 2ytdA3 SER 2 HB2 -0.00 -0.04 -0.01 -0.04 3.95 3.86 2ytdA3 SER 2 HB3 -0.00 0.06 -0.08 -0.04 3.93 3.87 2ytdA3 SER 3 H -0.00 0.24 0.05 -0.55 8.46 8.21 2ytdA3 SER 3 HA -0.00 0.02 0.49 -0.75 4.49 4.25 2ytdA3 SER 3 HB2 -0.00 0.15 -0.18 -0.04 3.95 3.87 2ytdA3 SER 3 HB3 -0.00 -0.03 -0.12 -0.04 3.93 3.74 2ytdA3 GLY 4 H -0.00 0.14 0.11 -0.55 8.43 8.13 2ytdA3 GLY 4 HA2 -0.01 0.12 0.75 -0.51 4.01 4.37 2ytdA3 GLY 4 HA3 -0.01 0.04 0.32 -0.51 4.01 3.85 2ytdA3 SER 5 H -0.01 0.11 0.16 -0.55 8.46 8.18 2ytdA3 SER 5 HA -0.01 -0.02 0.38 -0.75 4.49 4.09 2ytdA3 SER 5 HB2 -0.01 0.23 0.16 -0.04 3.95 4.30 2ytdA3 SER 5 HB3 -0.01 0.03 0.19 -0.04 3.93 4.10 2ytdA3 SER 6 H -0.01 0.05 -0.07 -0.55 8.46 7.89 2ytdA3 SER 6 HA -0.01 0.25 0.63 -0.75 4.49 4.60 2ytdA3 SER 6 HB2 -0.01 -0.01 0.10 -0.04 3.95 3.99 2ytdA3 SER 6 HB3 -0.01 0.07 -0.08 -0.04 3.93 3.87 2ytdA3 GLY 7 H -0.01 0.03 -0.34 -0.55 8.43 7.56 2ytdA3 GLY 7 HA2 -0.01 0.24 0.91 -0.51 4.01 4.64 2ytdA3 GLY 7 HA3 -0.01 -0.04 0.23 -0.51 4.01 3.67 2ytdA3 SER 8 H -0.01 0.21 0.07 -0.55 8.46 8.18 2ytdA3 SER 8 HA -0.01 0.17 0.53 -0.75 4.49 4.43 2ytdA3 SER 8 HB2 -0.01 0.02 0.13 -0.04 3.95 4.06 2ytdA3 SER 8 HB3 -0.01 0.03 0.06 -0.04 3.93 3.96 2ytdA3 GLY 9 H -0.01 -0.12 -0.65 -0.55 8.43 7.11 2ytdA3 GLY 9 HA2 -0.01 -0.05 0.28 -0.51 4.01 3.72 2ytdA3 GLY 9 HA3 -0.01 0.25 0.85 -0.51 4.01 4.59 2ytdA3 GLU 10 H -0.02 0.06 0.07 -0.55 8.60 8.17 2ytdA3 GLU 10 HA -0.02 0.07 0.41 -0.75 4.29 3.99 2ytdA3 GLU 10 HB2 -0.03 0.04 0.06 -0.04 2.09 2.12 2ytdA3 GLU 10 HB3 -0.02 -0.03 0.08 -0.04 1.99 1.98 2ytdA3 GLU 10 HG2 -0.02 0.02 -0.03 -0.04 2.34 2.26 2ytdA3 GLU 10 HG3 -0.02 -0.07 0.05 -0.04 2.34 2.26 2ytdA3 LYS 11 H -0.03 0.15 0.13 -0.55 8.42 8.12 2ytdA3 LYS 11 HA -0.05 0.25 0.90 -0.75 4.32 4.67 2ytdA3 LYS 11 HB2 0.01 -0.08 0.04 -0.04 1.87 1.80 2ytdA3 LYS 11 HB3 0.04 0.05 0.15 -0.04 1.79 1.98 2ytdA3 LYS 11 HG2 0.00 -0.02 -0.53 -0.04 1.46 0.87 2ytdA3 LYS 11 HG3 0.03 -0.03 -0.19 -0.04 1.46 1.22 2ytdA3 LYS 11 HD2 0.09 -0.01 0.10 -0.04 1.69 1.83 2ytdA3 LYS 11 HD3 0.03 0.11 -0.09 -0.04 1.68 1.69 2ytdA3 LYS 11 HE2 0.09 -0.07 -0.29 -0.04 2.99 2.68 2ytdA3 LYS 11 HE3 0.10 -0.09 -0.05 -0.04 2.99 2.92 2ytdA3 PRO 12 HA -0.18 0.10 0.40 -0.51 4.44 4.25 2ytdA3 PRO 12 HB2 -0.59 0.01 0.01 -0.04 2.28 1.67 2ytdA3 PRO 12 HB3 -0.25 0.04 0.09 -0.04 2.02 1.86 2ytdA3 PRO 12 HG2 -1.12 0.00 0.03 -0.04 2.03 0.90 2ytdA3 PRO 12 HG3 -0.34 0.06 0.07 -0.04 2.03 1.79 2ytdA3 PRO 12 HD2 -0.15 0.16 0.25 -0.04 3.68 3.90 2ytdA3 PRO 12 HD3 -0.14 0.19 0.16 -0.04 3.65 3.81 2ytdA3 TYR 13 H -0.17 0.14 -0.41 -0.55 8.29 7.29 2ytdA3 TYR 13 HA -0.08 0.19 0.85 -0.75 4.56 4.76 2ytdA3 TYR 13 HB2 0.02 0.01 0.01 -0.04 3.06 3.06 2ytdA3 TYR 13 HB3 -0.07 -0.02 -0.05 -0.04 2.98 2.80 2ytdA3 TYR 13 HD2 -0.26 0.10 -0.18 -0.04 7.15 6.78 2ytdA3 TYR 13 HE2 -0.12 0.09 -0.01 -0.04 6.85 6.77 2ytdA3 LYS 14 H 0.07 0.31 0.02 -0.55 8.42 8.26 2ytdA3 LYS 14 HA 0.07 0.22 0.98 -0.75 4.32 4.83 2ytdA3 LYS 14 HB2 0.01 0.08 -0.17 -0.04 1.87 1.74 2ytdA3 LYS 14 HB3 0.02 0.01 -0.02 -0.04 1.79 1.77 2ytdA3 LYS 14 HG2 -0.00 -0.03 -0.27 -0.04 1.46 1.11 2ytdA3 LYS 14 HG3 -0.01 0.01 -0.14 -0.04 1.46 1.28 2ytdA3 LYS 14 HD2 0.02 -0.01 -0.31 -0.04 1.69 1.35 2ytdA3 LYS 14 HD3 0.04 0.08 -0.51 -0.04 1.68 1.24 2ytdA3 LYS 14 HE2 0.01 0.04 -0.10 -0.04 2.99 2.90 2ytdA3 LYS 14 HE3 -0.00 -0.04 -0.17 -0.04 2.99 2.73 2ytdA3 CYS 15 H 0.13 0.76 0.26 -0.55 8.50 9.10 2ytdA3 CYS 15 HA 0.19 0.07 0.45 -0.75 4.58 4.54 2ytdA3 CYS 15 HB2 0.39 0.15 0.17 -0.04 2.97 3.65 2ytdA3 CYS 15 HB3 0.22 -0.35 0.36 -0.04 2.97 3.17 2ytdA3 SER 16 H 0.10 0.22 0.22 -0.55 8.46 8.46 2ytdA3 SER 16 HA 0.04 0.14 0.52 -0.75 4.49 4.44 2ytdA3 SER 16 HB2 0.04 0.06 0.14 -0.04 3.95 4.16 2ytdA3 SER 16 HB3 0.05 -0.00 0.18 -0.04 3.93 4.11 2ytdA3 GLU 17 H 0.05 -0.04 -0.78 -0.55 8.60 7.28 2ytdA3 GLU 17 HA -0.07 0.27 0.85 -0.75 4.29 4.58 2ytdA3 GLU 17 HB2 -0.11 -0.14 -0.02 -0.04 2.09 1.78 2ytdA3 GLU 17 HB3 -0.50 0.09 -0.01 -0.04 1.99 1.53 2ytdA3 GLU 17 HG2 0.03 -0.01 -0.55 -0.04 2.34 1.77 2ytdA3 GLU 17 HG3 0.10 -0.03 -0.10 -0.04 2.34 2.27 2ytdA3 CYS 18 H 0.03 -0.21 0.10 -0.55 8.50 7.86 2ytdA3 CYS 18 HA -0.04 0.29 0.93 -0.75 4.58 5.00 2ytdA3 CYS 18 HB2 0.11 0.06 -0.00 -0.04 2.97 3.10 2ytdA3 CYS 18 HB3 -0.02 0.05 -0.10 -0.04 2.97 2.86 2ytdA3 GLY 19 H 0.09 -0.14 0.22 -0.55 8.43 8.05 2ytdA3 GLY 19 HA2 0.02 0.09 0.32 -0.51 4.01 3.93 2ytdA3 GLY 19 HA3 0.01 0.25 0.93 -0.51 4.01 4.69 2ytdA3 LYS 20 H 0.05 0.05 0.26 -0.55 8.42 8.22 2ytdA3 LYS 20 HA -0.16 0.24 0.97 -0.75 4.32 4.62 2ytdA3 LYS 20 HB2 -0.04 -0.00 -0.11 -0.04 1.87 1.68 2ytdA3 LYS 20 HB3 -0.35 -0.07 0.05 -0.04 1.79 1.37 2ytdA3 LYS 20 HG2 -0.80 0.07 -0.07 -0.04 1.46 0.62 2ytdA3 LYS 20 HG3 -0.23 0.07 0.05 -0.04 1.46 1.32 2ytdA3 LYS 20 HD2 -0.03 -0.01 -0.05 -0.04 1.69 1.56 2ytdA3 LYS 20 HD3 -0.35 -0.03 -0.06 -0.04 1.68 1.20 2ytdA3 LYS 20 HE2 -0.07 0.03 -0.01 -0.04 2.99 2.90 2ytdA3 LYS 20 HE3 0.05 0.01 -0.02 -0.04 2.99 2.99 2ytdA3 ALA 21 H -0.25 0.22 0.16 -0.55 8.40 7.99 2ytdA3 ALA 21 HA -0.06 0.23 1.04 -0.75 4.34 4.80 2ytdA3 ALA 21 HB3 -0.07 0.01 0.06 -0.04 1.41 1.37 2ytdA3 PHE 22 H 0.14 0.53 0.28 -0.55 8.34 8.73 2ytdA3 PHE 22 HA 0.01 0.23 0.90 -0.75 4.62 5.00 2ytdA3 PHE 22 HB2 -0.04 0.02 -0.05 -0.04 3.15 3.04 2ytdA3 PHE 22 HB3 -0.21 -0.20 0.10 -0.04 3.06 2.71 2ytdA3 PHE 22 HD2 -0.04 -0.01 -0.07 -0.04 7.28 7.12 2ytdA3 PHE 22 HE2 -0.30 -0.00 -0.07 -0.04 7.38 6.97 2ytdA3 PHE 22 HZ -0.74 0.03 -0.06 -0.04 7.32 6.51 2ytdA3 HIS 23 H -0.22 0.07 0.16 -0.55 8.41 7.88 2ytdA3 HIS 23 HA 0.11 0.25 0.87 -0.75 4.63 5.10 2ytdA3 HIS 23 HB2 0.01 0.03 0.04 -0.04 3.26 3.31 2ytdA3 HIS 23 HB3 0.02 0.08 0.02 -0.04 3.20 3.28 2ytdA3 HIS 23 HD2 -0.13 0.01 -0.09 -0.04 6.97 6.70 2ytdA3 HIS 23 HE1 0.02 0.05 0.04 -0.04 7.75 7.82 2ytdA3 ARG 24 H -0.76 0.02 0.12 -0.55 8.46 7.29 2ytdA3 ARG 24 HA -0.07 0.25 0.97 -0.75 4.34 4.74 2ytdA3 ARG 24 HB2 -0.82 0.00 0.15 -0.04 1.90 1.20 2ytdA3 ARG 24 HB3 -0.13 -0.09 0.00 -0.04 1.80 1.54 2ytdA3 ARG 24 HG2 0.09 0.08 -0.17 -0.04 1.67 1.63 2ytdA3 ARG 24 HG3 -0.02 0.05 -0.01 -0.04 1.67 1.66 2ytdA3 ARG 24 HD2 0.02 -0.02 0.02 -0.04 3.22 3.20 2ytdA3 ARG 24 HD3 0.01 -0.03 0.08 -0.04 3.22 3.24 2ytdA3 HIS 25 H -0.38 0.29 0.10 -0.55 8.41 7.87 2ytdA3 HIS 25 HA -0.89 0.07 0.29 -0.75 4.63 3.35 2ytdA3 HIS 25 HB2 -0.97 0.09 0.14 -0.04 3.26 2.48 2ytdA3 HIS 25 HB3 -0.32 -0.04 0.11 -0.04 3.20 2.91 2ytdA3 HIS 25 HD2 -0.20 -0.20 -0.07 -0.04 6.97 6.46 2ytdA3 HIS 25 HE1 0.08 0.05 -0.02 -0.04 7.75 7.83 2ytdA3 THR 26 H -0.09 0.13 -0.13 -0.55 8.28 7.64 2ytdA3 THR 26 HA -0.12 0.07 0.31 -0.75 4.39 3.90 2ytdA3 THR 26 HB 0.06 -0.04 0.01 -0.04 4.32 4.30 2ytdA3 THR 26 HG23 -0.07 0.02 -0.07 -0.04 1.22 1.07 2ytdA3 HIS 27 H 0.09 0.10 -0.34 -0.55 8.41 7.71 2ytdA3 HIS 27 HA -0.24 0.05 0.35 -0.75 4.63 4.03 2ytdA3 HIS 27 HB2 -0.39 0.16 0.18 -0.04 3.26 3.16 2ytdA3 HIS 27 HB3 -0.55 0.02 0.02 -0.04 3.20 2.65 2ytdA3 HIS 27 HD2 -0.13 -0.11 0.00 -0.04 6.97 6.70 2ytdA3 HIS 27 HE1 0.12 0.05 0.02 -0.04 7.75 7.89 2ytdA3 LEU 28 H -0.23 0.42 -0.14 -0.55 8.37 7.87 2ytdA3 LEU 28 HA -0.56 0.02 0.42 -0.75 4.35 3.48 2ytdA3 LEU 28 HB2 0.06 -0.04 0.01 -0.04 1.64 1.63 2ytdA3 LEU 28 HB3 -0.03 0.14 0.19 -0.04 1.64 1.90 2ytdA3 LEU 28 HG 0.11 0.01 -0.38 -0.04 1.64 1.34 2ytdA3 LEU 28 HD13 0.30 -0.00 -0.19 -0.04 0.93 1.00 2ytdA3 LEU 28 HD23 0.06 -0.02 -0.12 -0.04 0.89 0.77 2ytdA3 ASN 29 H 0.02 0.46 0.00 -0.55 8.53 8.46 2ytdA3 ASN 29 HA 0.03 0.00 0.31 -0.75 4.76 4.35 2ytdA3 ASN 29 HB2 -0.03 -0.05 0.04 -0.04 2.88 2.79 2ytdA3 ASN 29 HB3 -0.08 0.09 0.06 -0.04 2.79 2.82 2ytdA3 ASN 29 HD21 -0.12 -0.05 -0.04 -0.04 7.03 6.78 2ytdA3 ASN 29 HD22 -0.07 0.02 -0.05 -0.04 7.74 7.60 2ytdA3 GLU 30 H -0.11 0.51 -0.45 -0.55 8.60 8.00 2ytdA3 GLU 30 HA -0.08 0.07 0.53 -0.75 4.29 4.05 2ytdA3 GLU 30 HB2 -0.11 -0.05 0.04 -0.04 2.09 1.92 2ytdA3 GLU 30 HB3 -0.17 0.10 0.10 -0.04 1.99 1.98 2ytdA3 GLU 30 HG2 -0.13 0.02 -0.19 -0.04 2.34 2.00 2ytdA3 GLU 30 HG3 -0.10 -0.02 0.04 -0.04 2.34 2.22 2ytdA3 HIS 31 H -0.12 0.43 -0.05 -0.55 8.41 8.12 2ytdA3 HIS 31 HA -0.13 0.03 0.48 -0.75 4.63 4.26 2ytdA3 HIS 31 HB2 -0.40 -0.01 0.13 -0.04 3.26 2.94 2ytdA3 HIS 31 HB3 -0.27 0.08 0.31 -0.04 3.20 3.27 2ytdA3 HIS 31 HD2 0.26 -0.05 -0.10 -0.04 6.97 7.03 2ytdA3 HIS 31 HE1 0.16 0.03 -0.04 -0.04 7.75 7.86 2ytdA3 ARG 32 H -0.01 0.57 -0.17 -0.55 8.46 8.30 2ytdA3 ARG 32 HA -0.22 -0.02 0.37 -0.75 4.34 3.72 2ytdA3 ARG 32 HB2 0.01 0.21 -0.01 -0.04 1.90 2.08 2ytdA3 ARG 32 HB3 0.07 -0.02 0.00 -0.04 1.80 1.80 2ytdA3 ARG 32 HG2 0.22 -0.10 -0.02 -0.04 1.67 1.73 2ytdA3 ARG 32 HG3 0.18 0.08 -0.03 -0.04 1.67 1.85 2ytdA3 ARG 32 HD2 0.13 -0.08 -0.12 -0.04 3.22 3.11 2ytdA3 ARG 32 HD3 0.08 0.07 -0.06 -0.04 3.22 3.28 2ytdA3 ARG 33 H -0.14 0.31 -0.89 -0.55 8.46 7.19 2ytdA3 ARG 33 HA -0.08 -0.01 0.29 -0.75 4.34 3.78 2ytdA3 ARG 33 HB2 -0.12 0.16 0.14 -0.04 1.90 2.04 2ytdA3 ARG 33 HB3 -0.08 -0.04 0.02 -0.04 1.80 1.66 2ytdA3 ARG 33 HG2 -0.08 0.01 0.21 -0.04 1.67 1.77 2ytdA3 ARG 33 HG3 -0.08 -0.09 0.11 -0.04 1.67 1.57 2ytdA3 ARG 33 HD2 -0.06 -0.03 0.02 -0.04 3.22 3.11 2ytdA3 ARG 33 HD3 -0.06 -0.07 0.02 -0.04 3.22 3.07 2ytdA3 ILE 34 H -0.32 0.31 -0.47 -0.55 8.25 7.21 2ytdA3 ILE 34 HA -0.10 0.13 0.53 -0.75 4.18 3.98 2ytdA3 ILE 34 HB -0.14 -0.02 0.07 -0.04 1.89 1.76 2ytdA3 ILE 34 HG12 -1.15 -0.01 0.05 -0.04 1.49 0.34 2ytdA3 ILE 34 HG13 -0.50 0.01 -0.37 -0.04 1.21 0.31 2ytdA3 ILE 34 HG23 -0.21 -0.02 0.05 -0.04 0.93 0.71 2ytdA3 ILE 34 HD13 -0.30 -0.02 -0.02 -0.04 0.88 0.49 2ytdA3 HIS 35 H -0.34 0.26 -0.11 -0.55 8.41 7.68 2ytdA3 HIS 35 HA 0.00 0.11 0.60 -0.75 4.63 4.58 2ytdA3 HIS 35 HB2 -0.01 0.01 0.06 -0.04 3.26 3.28 2ytdA3 HIS 35 HB3 0.02 -0.03 0.11 -0.04 3.20 3.26 2ytdA3 HIS 35 HD2 0.03 -0.10 -0.04 -0.04 6.97 6.82 2ytdA3 HIS 35 HE1 0.01 0.03 -0.10 -0.04 7.75 7.65 2ytdA3 THR 36 H -0.01 0.32 -0.48 -0.55 8.28 7.57 2ytdA3 THR 36 HA 0.05 0.10 0.85 -0.75 4.39 4.64 2ytdA3 THR 36 HB 0.03 -0.04 -0.15 -0.04 4.32 4.11 2ytdA3 THR 36 HG23 -0.04 0.05 -0.24 -0.04 1.22 0.95 2ytdA3 GLY 37 H -0.10 0.05 0.10 -0.55 8.43 7.93 2ytdA3 GLY 37 HA2 -0.23 -0.03 0.35 -0.51 4.01 3.59 2ytdA3 GLY 37 HA3 -0.10 0.09 0.48 -0.51 4.01 3.97 2ytdA3 TYR 38 H -0.44 -0.04 -0.01 -0.55 8.29 7.24 2ytdA3 TYR 38 HA 0.00 0.16 0.38 -0.75 4.56 4.35 2ytdA3 TYR 38 HB2 0.01 0.05 0.03 -0.04 3.06 3.10 2ytdA3 TYR 38 HB3 0.01 0.04 -0.01 -0.04 2.98 2.98 2ytdA3 TYR 38 HD2 0.01 0.09 -0.36 -0.04 7.15 6.85 2ytdA3 TYR 38 HE2 0.00 -0.02 -0.08 -0.04 6.85 6.72 2ytdA3 ARG 39 H 0.17 0.12 0.12 -0.55 8.46 8.31 2ytdA3 ARG 39 HA 0.07 0.18 0.65 -0.75 4.34 4.48 2ytdA3 ARG 39 HB2 0.06 0.07 0.12 -0.04 1.90 2.11 2ytdA3 ARG 39 HB3 0.05 -0.06 0.11 -0.04 1.80 1.85 2ytdA3 ARG 39 HG2 0.04 0.02 0.03 -0.04 1.67 1.73 2ytdA3 ARG 39 HG3 0.03 -0.00 0.07 -0.04 1.67 1.73 2ytdA3 ARG 39 HD2 0.02 -0.04 0.04 -0.04 3.22 3.19 2ytdA3 ARG 39 HD3 0.02 0.04 0.03 -0.04 3.22 3.26 2ytdA3 PRO 40 HA 0.13 0.09 0.35 -0.51 4.44 4.50 2ytdA3 PRO 40 HB2 0.04 0.01 0.03 -0.04 2.28 2.32 2ytdA3 PRO 40 HB3 0.06 0.02 0.10 -0.04 2.02 2.16 2ytdA3 PRO 40 HG2 0.03 0.02 0.02 -0.04 2.03 2.06 2ytdA3 PRO 40 HG3 0.02 0.03 0.07 -0.04 2.03 2.11 2ytdA3 PRO 40 HD2 0.04 0.08 0.23 -0.04 3.68 3.98 2ytdA3 PRO 40 HD3 0.04 0.22 0.21 -0.04 3.65 4.07 2ytdA3 SER 41 H 0.05 0.07 -0.55 -0.55 8.46 7.49 2ytdA3 SER 41 HA 0.02 0.17 0.91 -0.75 4.49 4.83 2ytdA3 SER 41 HB2 0.02 -0.02 0.08 -0.04 3.95 3.98 2ytdA3 SER 41 HB3 0.01 0.01 -0.00 -0.04 3.93 3.91 2ytdA3 GLY 42 H 0.00 0.26 0.10 -0.55 8.43 8.25 2ytdA3 GLY 42 HA2 0.01 -0.00 0.28 -0.51 4.01 3.78 2ytdA3 GLY 42 HA3 0.01 0.15 0.46 -0.51 4.01 4.11 2ytdA3 PRO 43 HA -0.01 0.01 0.47 -0.51 4.44 4.40 2ytdA3 PRO 43 HB2 -0.01 0.04 -0.05 -0.04 2.28 2.21 2ytdA3 PRO 43 HB3 -0.01 0.01 0.08 -0.04 2.02 2.07 2ytdA3 PRO 43 HG2 -0.01 0.06 0.12 -0.04 2.03 2.15 2ytdA3 PRO 43 HG3 -0.00 0.04 0.09 -0.04 2.03 2.11 2ytdA3 PRO 43 HD2 0.00 0.15 0.21 -0.04 3.68 3.99 2ytdA3 PRO 43 HD3 0.00 0.10 0.18 -0.04 3.65 3.89 2ytdA3 SER 44 H -0.02 0.14 0.18 -0.55 8.46 8.21 2ytdA3 SER 44 HA -0.05 0.19 0.89 -0.75 4.49 4.76 2ytdA3 SER 44 HB2 -0.03 0.08 0.03 -0.04 3.95 3.98 2ytdA3 SER 44 HB3 -0.02 -0.04 0.16 -0.04 3.93 3.99 2ytdA3 SER 45 H -0.05 0.30 0.02 -0.55 8.46 8.19 2ytdA3 SER 45 HA -0.02 0.05 0.77 -0.75 4.49 4.54 2ytdA3 SER 45 HB2 -0.02 0.04 -0.02 -0.04 3.95 3.91 2ytdA3 SER 45 HB3 -0.02 0.00 -0.17 -0.04 3.93 3.71 2ytdA3 GLY 46 H -0.02 0.09 -0.00 -0.55 8.43 7.95 2ytdA3 GLY 46 HA2 -0.03 0.13 0.25 -0.51 4.01 3.85 2ytdA3 GLY 46 HA3 -0.02 0.04 0.19 -0.51 4.01 3.71