============================================================================= 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 -9.695 2.363 -2.479 -99.200 -91.000 PHE 22 1.000 -4.024 3.830 4.134 -99.200 -91.000 HIS 23 0.900 -12.390 4.687 5.258 -99.200 -91.000 HIS 25 0.900 -7.891 7.492 -4.372 -99.200 -91.000 HIS 27 0.900 -7.872 8.033 5.715 -99.200 -91.000 HIS 31 0.900 0.557 4.805 3.649 -99.200 -91.000 HIS 35 0.900 5.409 3.892 1.365 -99.200 -91.000 TYR 38 0.840 10.506 13.888 4.225 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytdA13 GLY 1 HA2 -0.00 -0.07 0.22 -0.51 4.01 3.65 2ytdA13 GLY 1 HA3 -0.00 -0.04 0.15 -0.51 4.01 3.61 2ytdA13 SER 2 H -0.00 0.19 0.10 -0.55 8.46 8.20 2ytdA13 SER 2 HA -0.00 0.12 0.90 -0.75 4.49 4.76 2ytdA13 SER 2 HB2 -0.00 0.03 -0.13 -0.04 3.95 3.81 2ytdA13 SER 2 HB3 -0.00 -0.01 -0.01 -0.04 3.93 3.86 2ytdA13 SER 3 H -0.00 0.09 0.11 -0.55 8.46 8.11 2ytdA13 SER 3 HA -0.00 -0.00 0.38 -0.75 4.49 4.11 2ytdA13 SER 3 HB2 -0.00 -0.01 0.04 -0.04 3.95 3.95 2ytdA13 SER 3 HB3 -0.00 0.01 0.13 -0.04 3.93 4.03 2ytdA13 GLY 4 H -0.00 0.03 0.19 -0.55 8.43 8.10 2ytdA13 GLY 4 HA2 -0.00 -0.01 0.34 -0.51 4.01 3.83 2ytdA13 GLY 4 HA3 -0.00 0.07 0.49 -0.51 4.01 4.06 2ytdA13 SER 5 H -0.00 0.13 0.12 -0.55 8.46 8.17 2ytdA13 SER 5 HA -0.00 0.21 0.95 -0.75 4.49 4.89 2ytdA13 SER 5 HB2 -0.00 0.06 -0.05 -0.04 3.95 3.92 2ytdA13 SER 5 HB3 -0.00 0.00 -0.04 -0.04 3.93 3.85 2ytdA13 SER 6 H -0.00 0.22 0.09 -0.55 8.46 8.22 2ytdA13 SER 6 HA -0.00 0.04 0.68 -0.75 4.49 4.45 2ytdA13 SER 6 HB2 -0.00 0.07 0.03 -0.04 3.95 4.01 2ytdA13 SER 6 HB3 -0.00 0.03 0.11 -0.04 3.93 4.02 2ytdA13 GLY 7 H -0.01 0.06 0.13 -0.55 8.43 8.07 2ytdA13 GLY 7 HA2 -0.01 0.02 0.27 -0.51 4.01 3.78 2ytdA13 GLY 7 HA3 -0.01 0.16 0.52 -0.51 4.01 4.17 2ytdA13 SER 8 H -0.01 -0.04 0.15 -0.55 8.46 8.02 2ytdA13 SER 8 HA -0.01 0.30 0.96 -0.75 4.49 4.98 2ytdA13 SER 8 HB2 -0.01 -0.15 0.15 -0.04 3.95 3.90 2ytdA13 SER 8 HB3 -0.01 0.07 -0.05 -0.04 3.93 3.90 2ytdA13 GLY 9 H -0.01 -0.03 0.15 -0.55 8.43 7.99 2ytdA13 GLY 9 HA2 -0.00 0.01 0.34 -0.51 4.01 3.85 2ytdA13 GLY 9 HA3 -0.00 0.16 0.53 -0.51 4.01 4.19 2ytdA13 GLU 10 H -0.01 -0.01 0.08 -0.55 8.60 8.12 2ytdA13 GLU 10 HA -0.01 0.07 0.37 -0.75 4.29 3.97 2ytdA13 GLU 10 HB2 -0.01 0.09 -0.01 -0.04 2.09 2.11 2ytdA13 GLU 10 HB3 -0.01 -0.05 0.09 -0.04 1.99 1.98 2ytdA13 GLU 10 HG2 -0.01 -0.09 0.12 -0.04 2.34 2.31 2ytdA13 GLU 10 HG3 -0.01 0.04 -0.09 -0.04 2.34 2.24 2ytdA13 LYS 11 H -0.00 0.16 0.19 -0.55 8.42 8.21 2ytdA13 LYS 11 HA -0.00 0.21 0.92 -0.75 4.32 4.69 2ytdA13 LYS 11 HB2 0.05 0.09 0.06 -0.04 1.87 2.03 2ytdA13 LYS 11 HB3 0.10 0.01 0.09 -0.04 1.79 1.94 2ytdA13 LYS 11 HG2 0.02 0.25 -0.21 -0.04 1.46 1.47 2ytdA13 LYS 11 HG3 0.04 -0.07 -0.13 -0.04 1.46 1.25 2ytdA13 LYS 11 HD2 0.07 -0.06 -0.08 -0.04 1.69 1.57 2ytdA13 LYS 11 HD3 0.11 -0.02 -0.01 -0.04 1.68 1.72 2ytdA13 LYS 11 HE2 0.02 0.23 -0.31 -0.04 2.99 2.90 2ytdA13 LYS 11 HE3 0.03 -0.04 -0.24 -0.04 2.99 2.69 2ytdA13 PRO 12 HA -0.16 0.09 0.39 -0.51 4.44 4.26 2ytdA13 PRO 12 HB2 -0.66 -0.01 0.01 -0.04 2.28 1.58 2ytdA13 PRO 12 HB3 -0.24 0.03 0.10 -0.04 2.02 1.87 2ytdA13 PRO 12 HG2 -0.78 0.02 0.05 -0.04 2.03 1.28 2ytdA13 PRO 12 HG3 -0.22 0.04 0.09 -0.04 2.03 1.90 2ytdA13 PRO 12 HD2 -0.01 0.14 0.26 -0.04 3.68 4.04 2ytdA13 PRO 12 HD3 -0.07 0.17 0.20 -0.04 3.65 3.91 2ytdA13 TYR 13 H -0.03 0.14 -0.29 -0.55 8.29 7.56 2ytdA13 TYR 13 HA 0.08 0.16 0.90 -0.75 4.56 4.95 2ytdA13 TYR 13 HB2 0.14 0.22 0.07 -0.04 3.06 3.44 2ytdA13 TYR 13 HB3 0.15 -0.08 -0.01 -0.04 2.98 3.00 2ytdA13 TYR 13 HD2 0.10 0.16 -0.14 -0.04 7.15 7.23 2ytdA13 TYR 13 HE2 0.04 0.07 -0.01 -0.04 6.85 6.91 2ytdA13 LYS 14 H 0.17 0.19 0.05 -0.55 8.42 8.28 2ytdA13 LYS 14 HA 0.06 0.14 0.79 -0.75 4.32 4.55 2ytdA13 LYS 14 HB2 0.03 0.10 -0.24 -0.04 1.87 1.71 2ytdA13 LYS 14 HB3 0.04 -0.04 -0.04 -0.04 1.79 1.71 2ytdA13 LYS 14 HG2 -0.02 0.24 -0.20 -0.04 1.46 1.44 2ytdA13 LYS 14 HG3 -0.00 -0.03 -0.15 -0.04 1.46 1.23 2ytdA13 LYS 14 HD2 0.02 -0.09 -0.26 -0.04 1.69 1.33 2ytdA13 LYS 14 HD3 0.03 0.05 -0.97 -0.04 1.68 0.75 2ytdA13 LYS 14 HE2 -0.00 0.04 -0.16 -0.04 2.99 2.83 2ytdA13 LYS 14 HE3 -0.00 -0.02 -0.13 -0.04 2.99 2.79 2ytdA13 CYS 15 H 0.07 0.42 0.15 -0.55 8.50 8.60 2ytdA13 CYS 15 HA 0.15 0.04 0.54 -0.75 4.58 4.55 2ytdA13 CYS 15 HB2 0.25 0.07 0.10 -0.04 2.97 3.35 2ytdA13 CYS 15 HB3 0.13 -0.19 0.22 -0.04 2.97 3.08 2ytdA13 SER 16 H 0.07 0.16 0.27 -0.55 8.46 8.42 2ytdA13 SER 16 HA 0.02 0.18 0.48 -0.75 4.49 4.42 2ytdA13 SER 16 HB2 0.03 0.06 0.11 -0.04 3.95 4.11 2ytdA13 SER 16 HB3 0.02 -0.03 0.08 -0.04 3.93 3.96 2ytdA13 GLU 17 H 0.01 -0.02 -0.02 -0.55 8.60 8.02 2ytdA13 GLU 17 HA -0.13 0.10 0.34 -0.75 4.29 3.84 2ytdA13 GLU 17 HB2 -0.44 -0.15 0.08 -0.04 2.09 1.54 2ytdA13 GLU 17 HB3 -0.86 0.12 0.01 -0.04 1.99 1.21 2ytdA13 GLU 17 HG2 -0.04 -0.13 0.11 -0.04 2.34 2.25 2ytdA13 GLU 17 HG3 -0.10 0.05 0.05 -0.04 2.34 2.30 2ytdA13 CYS 18 H 0.09 -0.14 -0.24 -0.55 8.50 7.67 2ytdA13 CYS 18 HA 0.04 0.26 0.84 -0.75 4.58 4.96 2ytdA13 CYS 18 HB2 0.16 0.05 -0.04 -0.04 2.97 3.10 2ytdA13 CYS 18 HB3 0.34 0.03 -0.05 -0.04 2.97 3.25 2ytdA13 GLY 19 H 0.09 -0.15 -0.04 -0.55 8.43 7.77 2ytdA13 GLY 19 HA2 0.01 0.15 0.33 -0.51 4.01 3.99 2ytdA13 GLY 19 HA3 0.01 0.18 0.90 -0.51 4.01 4.60 2ytdA13 LYS 20 H 0.01 -0.08 0.21 -0.55 8.42 8.00 2ytdA13 LYS 20 HA -0.16 0.26 0.82 -0.75 4.32 4.49 2ytdA13 LYS 20 HB2 -0.11 0.01 -0.00 -0.04 1.87 1.72 2ytdA13 LYS 20 HB3 -0.44 -0.10 -0.01 -0.04 1.79 1.20 2ytdA13 LYS 20 HG2 -0.95 0.05 0.03 -0.04 1.46 0.56 2ytdA13 LYS 20 HG3 -0.28 0.07 0.11 -0.04 1.46 1.32 2ytdA13 LYS 20 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.62 2ytdA13 LYS 20 HD3 -0.13 -0.04 -0.04 -0.04 1.68 1.43 2ytdA13 LYS 20 HE2 0.08 -0.01 -0.00 -0.04 2.99 3.02 2ytdA13 LYS 20 HE3 -0.18 0.03 0.02 -0.04 2.99 2.81 2ytdA13 ALA 21 H -0.45 0.24 0.19 -0.55 8.40 7.84 2ytdA13 ALA 21 HA -0.14 0.13 0.95 -0.75 4.34 4.52 2ytdA13 ALA 21 HB3 -0.09 0.05 0.02 -0.04 1.41 1.34 2ytdA13 PHE 22 H 0.14 0.41 0.08 -0.55 8.34 8.41 2ytdA13 PHE 22 HA 0.06 0.18 0.93 -0.75 4.62 5.03 2ytdA13 PHE 22 HB2 0.02 0.01 0.01 -0.04 3.15 3.16 2ytdA13 PHE 22 HB3 0.07 -0.10 0.06 -0.04 3.06 3.05 2ytdA13 PHE 22 HD2 0.07 -0.03 -0.11 -0.04 7.28 7.16 2ytdA13 PHE 22 HE2 -0.25 0.00 -0.09 -0.04 7.38 6.99 2ytdA13 PHE 22 HZ -0.65 0.03 -0.08 -0.04 7.32 6.58 2ytdA13 HIS 23 H 0.32 0.17 0.16 -0.55 8.41 8.51 2ytdA13 HIS 23 HA 0.11 0.13 0.46 -0.75 4.63 4.58 2ytdA13 HIS 23 HB2 0.03 0.05 0.10 -0.04 3.26 3.40 2ytdA13 HIS 23 HB3 0.00 0.05 0.14 -0.04 3.20 3.35 2ytdA13 HIS 23 HD2 -0.01 0.04 -0.04 -0.04 6.97 6.92 2ytdA13 HIS 23 HE1 -0.32 -0.00 0.00 -0.04 7.75 7.38 2ytdA13 ARG 24 H -0.08 0.02 -0.12 -0.55 8.46 7.72 2ytdA13 ARG 24 HA -0.25 0.29 0.94 -0.75 4.34 4.56 2ytdA13 ARG 24 HB2 -0.39 -0.05 0.05 -0.04 1.90 1.47 2ytdA13 ARG 24 HB3 -0.24 -0.09 0.07 -0.04 1.80 1.50 2ytdA13 ARG 24 HG2 -1.89 0.01 -0.31 -0.04 1.67 -0.56 2ytdA13 ARG 24 HG3 -0.56 0.04 -0.02 -0.04 1.67 1.08 2ytdA13 ARG 24 HD2 -0.15 0.06 -0.00 -0.04 3.22 3.08 2ytdA13 ARG 24 HD3 -0.15 -0.07 0.05 -0.04 3.22 3.01 2ytdA13 HIS 25 H -0.36 0.24 0.15 -0.55 8.41 7.89 2ytdA13 HIS 25 HA -1.06 0.13 0.44 -0.75 4.63 3.39 2ytdA13 HIS 25 HB2 -0.80 0.11 0.09 -0.04 3.26 2.62 2ytdA13 HIS 25 HB3 -0.30 -0.01 0.17 -0.04 3.20 3.02 2ytdA13 HIS 25 HD2 -0.03 0.03 0.00 -0.04 6.97 6.94 2ytdA13 HIS 25 HE1 -0.04 0.05 -0.06 -0.04 7.75 7.66 2ytdA13 THR 26 H -0.12 0.12 -0.03 -0.55 8.28 7.70 2ytdA13 THR 26 HA -0.26 0.10 0.32 -0.75 4.39 3.80 2ytdA13 THR 26 HB -0.05 0.09 -0.03 -0.04 4.32 4.29 2ytdA13 THR 26 HG23 0.01 0.03 0.05 -0.04 1.22 1.27 2ytdA13 HIS 27 H -0.03 0.04 -0.51 -0.55 8.41 7.37 2ytdA13 HIS 27 HA -0.30 0.09 0.38 -0.75 4.63 4.05 2ytdA13 HIS 27 HB2 -0.11 0.04 0.07 -0.04 3.26 3.22 2ytdA13 HIS 27 HB3 -0.54 0.05 -0.05 -0.04 3.20 2.62 2ytdA13 HIS 27 HD2 -0.03 -0.09 -0.06 -0.04 6.97 6.75 2ytdA13 HIS 27 HE1 0.07 0.05 0.01 -0.04 7.75 7.84 2ytdA13 LEU 28 H -0.36 0.28 -0.17 -0.55 8.37 7.57 2ytdA13 LEU 28 HA -0.67 0.01 0.34 -0.75 4.35 3.27 2ytdA13 LEU 28 HB2 0.16 -0.02 0.04 -0.04 1.64 1.78 2ytdA13 LEU 28 HB3 -0.25 0.10 0.23 -0.04 1.64 1.68 2ytdA13 LEU 28 HG 0.04 0.04 -0.37 -0.04 1.64 1.31 2ytdA13 LEU 28 HD13 0.28 -0.01 -0.15 -0.04 0.93 1.01 2ytdA13 LEU 28 HD23 0.22 0.01 -0.04 -0.04 0.89 1.04 2ytdA13 ASN 29 H -0.49 0.61 -0.01 -0.55 8.53 8.08 2ytdA13 ASN 29 HA -0.11 0.02 0.34 -0.75 4.76 4.26 2ytdA13 ASN 29 HB2 -0.60 -0.03 0.05 -0.04 2.88 2.25 2ytdA13 ASN 29 HB3 -0.36 0.03 0.07 -0.04 2.79 2.49 2ytdA13 ASN 29 HD21 -0.09 -0.01 -0.09 -0.04 7.03 6.80 2ytdA13 ASN 29 HD22 -0.02 0.01 -0.07 -0.04 7.74 7.62 2ytdA13 GLU 30 H -0.26 0.53 -0.15 -0.55 8.60 8.17 2ytdA13 GLU 30 HA -0.13 0.03 0.38 -0.75 4.29 3.82 2ytdA13 GLU 30 HB2 -0.25 0.13 0.20 -0.04 2.09 2.12 2ytdA13 GLU 30 HB3 -0.18 -0.03 -0.02 -0.04 1.99 1.72 2ytdA13 GLU 30 HG2 -0.11 -0.02 0.05 -0.04 2.34 2.22 2ytdA13 GLU 30 HG3 -0.15 0.03 0.06 -0.04 2.34 2.25 2ytdA13 HIS 31 H -0.25 0.64 -0.16 -0.55 8.41 8.09 2ytdA13 HIS 31 HA -0.17 -0.00 0.42 -0.75 4.63 4.13 2ytdA13 HIS 31 HB2 -0.33 -0.05 0.10 -0.04 3.26 2.95 2ytdA13 HIS 31 HB3 -0.52 0.14 0.25 -0.04 3.20 3.03 2ytdA13 HIS 31 HD2 0.15 0.02 -0.13 -0.04 6.97 6.96 2ytdA13 HIS 31 HE1 0.09 0.03 -0.06 -0.04 7.75 7.77 2ytdA13 ARG 32 H 0.04 0.70 -0.07 -0.55 8.46 8.57 2ytdA13 ARG 32 HA 0.05 -0.10 0.31 -0.75 4.34 3.85 2ytdA13 ARG 32 HB2 0.01 0.33 0.14 -0.04 1.90 2.34 2ytdA13 ARG 32 HB3 0.06 -0.04 0.03 -0.04 1.80 1.81 2ytdA13 ARG 32 HG2 0.21 -0.11 0.06 -0.04 1.67 1.79 2ytdA13 ARG 32 HG3 0.22 0.06 0.06 -0.04 1.67 1.97 2ytdA13 ARG 32 HD2 0.11 -0.09 -0.07 -0.04 3.22 3.13 2ytdA13 ARG 32 HD3 0.04 0.02 -0.05 -0.04 3.22 3.18 2ytdA13 ARG 33 H -0.14 0.37 -1.02 -0.55 8.46 7.12 2ytdA13 ARG 33 HA -0.07 0.06 0.40 -0.75 4.34 3.98 2ytdA13 ARG 33 HB2 -0.13 0.12 0.23 -0.04 1.90 2.08 2ytdA13 ARG 33 HB3 -0.07 -0.08 0.03 -0.04 1.80 1.64 2ytdA13 ARG 33 HG2 -0.05 -0.06 0.10 -0.04 1.67 1.61 2ytdA13 ARG 33 HG3 -0.08 0.06 0.18 -0.04 1.67 1.79 2ytdA13 ARG 33 HD2 -0.09 0.08 0.13 -0.04 3.22 3.30 2ytdA13 ARG 33 HD3 -0.05 -0.07 0.05 -0.04 3.22 3.11 2ytdA13 ILE 34 H -0.32 0.55 -0.00 -0.55 8.25 7.93 2ytdA13 ILE 34 HA -0.23 -0.00 0.33 -0.75 4.18 3.53 2ytdA13 ILE 34 HB -0.28 -0.02 0.08 -0.04 1.89 1.62 2ytdA13 ILE 34 HG12 -0.99 0.25 -0.01 -0.04 1.49 0.70 2ytdA13 ILE 34 HG13 -1.07 0.02 -0.34 -0.04 1.21 -0.21 2ytdA13 ILE 34 HG23 -0.24 -0.03 0.09 -0.04 0.93 0.72 2ytdA13 ILE 34 HD13 -0.51 -0.03 -0.05 -0.04 0.88 0.25 2ytdA13 HIS 35 H -0.27 0.41 -0.62 -0.55 8.41 7.38 2ytdA13 HIS 35 HA -0.09 0.09 0.65 -0.75 4.63 4.54 2ytdA13 HIS 35 HB2 -0.04 0.18 0.13 -0.04 3.26 3.49 2ytdA13 HIS 35 HB3 -0.02 -0.07 0.09 -0.04 3.20 3.15 2ytdA13 HIS 35 HD2 0.09 -0.07 0.01 -0.04 6.97 6.96 2ytdA13 HIS 35 HE1 0.03 0.05 -0.12 -0.04 7.75 7.66 2ytdA13 THR 36 H -0.04 0.50 -0.14 -0.55 8.28 8.04 2ytdA13 THR 36 HA 0.01 0.09 0.89 -0.75 4.39 4.62 2ytdA13 THR 36 HB 0.01 -0.05 0.06 -0.04 4.32 4.30 2ytdA13 THR 36 HG23 0.03 -0.03 -0.20 -0.04 1.22 0.98 2ytdA13 GLY 37 H -0.02 0.16 -0.17 -0.55 8.43 7.85 2ytdA13 GLY 37 HA2 0.06 0.03 0.47 -0.51 4.01 4.07 2ytdA13 GLY 37 HA3 0.05 0.03 0.37 -0.51 4.01 3.95 2ytdA13 TYR 38 H -0.26 0.24 0.14 -0.55 8.29 7.85 2ytdA13 TYR 38 HA -0.00 0.19 0.90 -0.75 4.56 4.90 2ytdA13 TYR 38 HB2 -0.01 -0.02 0.00 -0.04 3.06 2.99 2ytdA13 TYR 38 HB3 -0.01 0.03 -0.08 -0.04 2.98 2.88 2ytdA13 TYR 38 HD2 -0.01 -0.03 -0.12 -0.04 7.15 6.94 2ytdA13 TYR 38 HE2 -0.02 0.00 -0.02 -0.04 6.85 6.77 2ytdA13 ARG 39 H 0.12 0.15 0.04 -0.55 8.46 8.21 2ytdA13 ARG 39 HA -0.05 0.27 0.87 -0.75 4.34 4.67 2ytdA13 ARG 39 HB2 0.03 -0.01 0.18 -0.04 1.90 2.05 2ytdA13 ARG 39 HB3 0.00 0.03 -0.00 -0.04 1.80 1.79 2ytdA13 ARG 39 HG2 0.03 -0.04 0.01 -0.04 1.67 1.63 2ytdA13 ARG 39 HG3 0.01 0.01 -0.02 -0.04 1.67 1.63 2ytdA13 ARG 39 HD2 -0.02 0.07 -0.16 -0.04 3.22 3.08 2ytdA13 ARG 39 HD3 -0.02 -0.07 -0.63 -0.04 3.22 2.46 2ytdA13 PRO 40 HA 0.13 0.05 0.41 -0.51 4.44 4.53 2ytdA13 PRO 40 HB2 0.10 0.03 -0.03 -0.04 2.28 2.33 2ytdA13 PRO 40 HB3 0.33 -0.01 0.05 -0.04 2.02 2.34 2ytdA13 PRO 40 HG2 -0.05 0.06 0.09 -0.04 2.03 2.09 2ytdA13 PRO 40 HG3 -0.13 0.03 0.04 -0.04 2.03 1.93 2ytdA13 PRO 40 HD2 -0.17 0.22 0.24 -0.04 3.68 3.93 2ytdA13 PRO 40 HD3 -0.36 0.07 -0.41 -0.04 3.65 2.91 2ytdA13 SER 41 H -0.00 0.21 -0.15 -0.55 8.46 7.97 2ytdA13 SER 41 HA 0.02 0.05 0.57 -0.75 4.49 4.37 2ytdA13 SER 41 HB2 0.02 0.02 -0.26 -0.04 3.95 3.69 2ytdA13 SER 41 HB3 0.01 0.00 0.04 -0.04 3.93 3.94 2ytdA13 GLY 42 H 0.01 0.08 0.03 -0.55 8.43 8.00 2ytdA13 GLY 42 HA2 0.00 0.04 0.29 -0.51 4.01 3.84 2ytdA13 GLY 42 HA3 0.00 0.04 0.31 -0.51 4.01 3.85 2ytdA13 PRO 43 HA 0.00 0.02 0.45 -0.51 4.44 4.41 2ytdA13 PRO 43 HB2 0.00 0.11 -0.05 -0.04 2.28 2.30 2ytdA13 PRO 43 HB3 -0.00 0.03 0.08 -0.04 2.02 2.08 2ytdA13 PRO 43 HG2 0.00 0.03 0.13 -0.04 2.03 2.16 2ytdA13 PRO 43 HG3 -0.00 0.03 0.08 -0.04 2.03 2.10 2ytdA13 PRO 43 HD2 0.00 0.05 0.20 -0.04 3.68 3.89 2ytdA13 PRO 43 HD3 -0.00 0.12 0.17 -0.04 3.65 3.91 2ytdA13 SER 44 H 0.01 0.04 0.18 -0.55 8.46 8.14 2ytdA13 SER 44 HA 0.00 0.22 0.89 -0.75 4.49 4.86 2ytdA13 SER 44 HB2 0.01 0.07 -0.15 -0.04 3.95 3.84 2ytdA13 SER 44 HB3 0.01 -0.06 0.08 -0.04 3.93 3.92 2ytdA13 SER 45 H 0.01 0.05 0.13 -0.55 8.46 8.10 2ytdA13 SER 45 HA 0.01 0.07 0.51 -0.75 4.49 4.32 2ytdA13 SER 45 HB2 0.01 -0.00 0.12 -0.04 3.95 4.04 2ytdA13 SER 45 HB3 0.02 0.00 0.23 -0.04 3.93 4.13 2ytdA13 GLY 46 H 0.01 0.33 0.20 -0.55 8.43 8.41 2ytdA13 GLY 46 HA2 0.00 0.03 0.18 -0.51 4.01 3.71 2ytdA13 GLY 46 HA3 0.01 0.13 0.31 -0.51 4.01 3.95