============================================================================= 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 -10.648 1.943 -2.423 -99.200 -91.000 PHE 22 1.000 -4.107 3.731 4.056 -99.200 -91.000 HIS 23 0.900 -11.222 1.548 6.629 -99.200 -91.000 HIS 25 0.900 -7.560 5.919 -5.051 -99.200 -91.000 HIS 27 0.900 -8.838 8.206 5.276 -99.200 -91.000 HIS 31 0.900 0.967 4.661 3.686 -99.200 -91.000 HIS 35 0.900 5.236 3.549 0.989 -99.200 -91.000 TYR 38 0.840 14.035 8.418 2.263 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytdA18 GLY 1 HA2 -0.00 -0.02 0.14 -0.51 4.01 3.62 2ytdA18 GLY 1 HA3 -0.00 -0.08 0.21 -0.51 4.01 3.62 2ytdA18 SER 2 H -0.00 0.13 0.05 -0.55 8.46 8.09 2ytdA18 SER 2 HA -0.00 0.10 0.74 -0.75 4.49 4.57 2ytdA18 SER 2 HB2 -0.00 0.00 0.05 -0.04 3.95 3.97 2ytdA18 SER 2 HB3 -0.00 0.00 0.15 -0.04 3.93 4.04 2ytdA18 SER 3 H -0.00 0.21 0.15 -0.55 8.46 8.28 2ytdA18 SER 3 HA -0.00 0.03 0.28 -0.75 4.49 4.04 2ytdA18 SER 3 HB2 -0.00 -0.04 -0.06 -0.04 3.95 3.81 2ytdA18 SER 3 HB3 -0.00 0.14 0.06 -0.04 3.93 4.08 2ytdA18 GLY 4 H -0.00 0.18 -0.54 -0.55 8.43 7.52 2ytdA18 GLY 4 HA2 -0.00 0.08 0.63 -0.51 4.01 4.20 2ytdA18 GLY 4 HA3 -0.00 0.11 0.17 -0.51 4.01 3.78 2ytdA18 SER 5 H -0.00 0.29 -0.02 -0.55 8.46 8.18 2ytdA18 SER 5 HA -0.00 0.06 0.33 -0.75 4.49 4.13 2ytdA18 SER 5 HB2 -0.00 -0.00 0.04 -0.04 3.95 3.94 2ytdA18 SER 5 HB3 -0.00 -0.05 0.14 -0.04 3.93 3.97 2ytdA18 SER 6 H -0.01 0.00 -0.03 -0.55 8.46 7.88 2ytdA18 SER 6 HA -0.01 0.01 0.37 -0.75 4.49 4.11 2ytdA18 SER 6 HB2 -0.01 -0.01 0.10 -0.04 3.95 3.99 2ytdA18 SER 6 HB3 -0.01 0.04 -0.02 -0.04 3.93 3.89 2ytdA18 GLY 7 H -0.01 0.01 0.17 -0.55 8.43 8.05 2ytdA18 GLY 7 HA2 -0.01 -0.02 0.30 -0.51 4.01 3.77 2ytdA18 GLY 7 HA3 -0.01 0.24 0.79 -0.51 4.01 4.52 2ytdA18 SER 8 H -0.01 0.05 0.17 -0.55 8.46 8.12 2ytdA18 SER 8 HA -0.00 0.20 0.90 -0.75 4.49 4.83 2ytdA18 SER 8 HB2 -0.00 -0.01 0.01 -0.04 3.95 3.90 2ytdA18 SER 8 HB3 -0.00 0.19 -0.12 -0.04 3.93 3.95 2ytdA18 GLY 9 H 0.00 0.23 0.05 -0.55 8.43 8.17 2ytdA18 GLY 9 HA2 0.01 0.01 0.34 -0.51 4.01 3.86 2ytdA18 GLY 9 HA3 -0.00 0.14 0.53 -0.51 4.01 4.17 2ytdA18 GLU 10 H -0.01 0.09 -0.99 -0.55 8.60 7.15 2ytdA18 GLU 10 HA -0.02 0.07 0.47 -0.75 4.29 4.05 2ytdA18 GLU 10 HB2 -0.01 -0.11 0.01 -0.04 2.09 1.94 2ytdA18 GLU 10 HB3 -0.02 0.07 -0.09 -0.04 1.99 1.91 2ytdA18 GLU 10 HG2 -0.02 0.06 0.01 -0.04 2.34 2.35 2ytdA18 GLU 10 HG3 -0.02 0.04 0.02 -0.04 2.34 2.35 2ytdA18 LYS 11 H -0.01 0.14 0.22 -0.55 8.42 8.21 2ytdA18 LYS 11 HA 0.02 0.24 0.86 -0.75 4.32 4.69 2ytdA18 LYS 11 HB2 0.03 -0.16 0.14 -0.04 1.87 1.84 2ytdA18 LYS 11 HB3 0.13 -0.08 0.10 -0.04 1.79 1.90 2ytdA18 LYS 11 HG2 0.07 0.06 -0.27 -0.04 1.46 1.28 2ytdA18 LYS 11 HG3 0.11 0.02 -0.04 -0.04 1.46 1.51 2ytdA18 LYS 11 HD2 0.25 0.01 0.14 -0.04 1.69 2.05 2ytdA18 LYS 11 HD3 0.11 0.01 0.08 -0.04 1.68 1.84 2ytdA18 LYS 11 HE2 0.09 0.01 -0.12 -0.04 2.99 2.93 2ytdA18 LYS 11 HE3 0.25 -0.04 -0.07 -0.04 2.99 3.08 2ytdA18 PRO 12 HA -0.17 0.14 0.43 -0.51 4.44 4.33 2ytdA18 PRO 12 HB2 -0.70 0.02 -0.02 -0.04 2.28 1.55 2ytdA18 PRO 12 HB3 -0.25 0.06 0.10 -0.04 2.02 1.89 2ytdA18 PRO 12 HG2 -0.83 -0.01 0.07 -0.04 2.03 1.22 2ytdA18 PRO 12 HG3 -0.21 0.07 0.09 -0.04 2.03 1.95 2ytdA18 PRO 12 HD2 0.06 0.13 0.25 -0.04 3.68 4.08 2ytdA18 PRO 12 HD3 -0.04 0.22 0.20 -0.04 3.65 3.99 2ytdA18 TYR 13 H -0.03 0.16 -0.24 -0.55 8.29 7.62 2ytdA18 TYR 13 HA -0.07 0.24 0.67 -0.75 4.56 4.65 2ytdA18 TYR 13 HB2 0.08 -0.04 -0.32 -0.04 3.06 2.75 2ytdA18 TYR 13 HB3 -0.03 -0.05 -0.05 -0.04 2.98 2.81 2ytdA18 TYR 13 HD2 -0.17 0.06 -0.10 -0.04 7.15 6.91 2ytdA18 TYR 13 HE2 0.00 0.05 0.03 -0.04 6.85 6.90 2ytdA18 LYS 14 H 0.03 0.29 -0.70 -0.55 8.42 7.49 2ytdA18 LYS 14 HA 0.09 -0.14 0.58 -0.75 4.32 4.11 2ytdA18 LYS 14 HB2 -0.05 0.20 0.28 -0.04 1.87 2.25 2ytdA18 LYS 14 HB3 -0.01 -0.08 0.18 -0.04 1.79 1.85 2ytdA18 LYS 14 HG2 -0.01 0.02 -0.01 -0.04 1.46 1.41 2ytdA18 LYS 14 HG3 0.00 0.15 -0.47 -0.04 1.46 1.11 2ytdA18 LYS 14 HD2 -0.04 0.00 -0.01 -0.04 1.69 1.60 2ytdA18 LYS 14 HD3 -0.02 -0.06 0.02 -0.04 1.68 1.57 2ytdA18 LYS 14 HE2 -0.01 0.14 -0.09 -0.04 2.99 2.99 2ytdA18 LYS 14 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 2ytdA18 CYS 15 H 0.06 0.31 0.04 -0.55 8.50 8.36 2ytdA18 CYS 15 HA 0.17 0.11 0.49 -0.75 4.58 4.59 2ytdA18 CYS 15 HB2 0.45 0.11 0.06 -0.04 2.97 3.56 2ytdA18 CYS 15 HB3 0.15 -0.14 0.16 -0.04 2.97 3.10 2ytdA18 SER 16 H 0.06 0.05 0.20 -0.55 8.46 8.22 2ytdA18 SER 16 HA 0.01 0.29 0.84 -0.75 4.49 4.87 2ytdA18 SER 16 HB2 -0.01 -0.03 0.05 -0.04 3.95 3.92 2ytdA18 SER 16 HB3 -0.01 0.05 0.01 -0.04 3.93 3.94 2ytdA18 GLU 17 H -0.06 -0.05 0.14 -0.55 8.60 8.08 2ytdA18 GLU 17 HA -0.14 0.13 0.37 -0.75 4.29 3.89 2ytdA18 GLU 17 HB2 -0.96 -0.13 0.11 -0.04 2.09 1.07 2ytdA18 GLU 17 HB3 -0.76 0.11 0.01 -0.04 1.99 1.31 2ytdA18 GLU 17 HG2 -0.39 0.09 0.05 -0.04 2.34 2.05 2ytdA18 GLU 17 HG3 -0.19 0.06 0.06 -0.04 2.34 2.23 2ytdA18 CYS 18 H 0.06 -0.22 -0.29 -0.55 8.50 7.51 2ytdA18 CYS 18 HA 0.04 0.30 0.88 -0.75 4.58 5.05 2ytdA18 CYS 18 HB2 0.13 0.06 -0.03 -0.04 2.97 3.09 2ytdA18 CYS 18 HB3 0.33 0.05 -0.10 -0.04 2.97 3.21 2ytdA18 GLY 19 H 0.08 -0.29 -0.21 -0.55 8.43 7.46 2ytdA18 GLY 19 HA2 -0.00 0.24 0.25 -0.51 4.01 3.99 2ytdA18 GLY 19 HA3 -0.01 0.22 0.88 -0.51 4.01 4.59 2ytdA18 LYS 20 H 0.02 -0.25 0.04 -0.55 8.42 7.68 2ytdA18 LYS 20 HA -0.24 0.15 0.43 -0.75 4.32 3.91 2ytdA18 LYS 20 HB2 -0.26 -0.03 0.09 -0.04 1.87 1.63 2ytdA18 LYS 20 HB3 -0.37 -0.07 0.00 -0.04 1.79 1.30 2ytdA18 LYS 20 HG2 -0.72 0.01 0.00 -0.04 1.46 0.71 2ytdA18 LYS 20 HG3 -0.72 -0.06 0.15 -0.04 1.46 0.80 2ytdA18 LYS 20 HD2 -0.20 -0.02 -0.01 -0.04 1.69 1.41 2ytdA18 LYS 20 HD3 -0.20 0.03 0.01 -0.04 1.68 1.48 2ytdA18 LYS 20 HE2 -0.22 0.01 0.04 -0.04 2.99 2.79 2ytdA18 LYS 20 HE3 -0.15 0.01 -0.08 -0.04 2.99 2.73 2ytdA18 ALA 21 H -0.59 0.22 0.22 -0.55 8.40 7.69 2ytdA18 ALA 21 HA -0.23 0.05 0.93 -0.75 4.34 4.33 2ytdA18 ALA 21 HB3 -0.16 0.05 0.05 -0.04 1.41 1.31 2ytdA18 PHE 22 H -0.00 0.18 -0.04 -0.55 8.34 7.92 2ytdA18 PHE 22 HA -0.31 0.21 0.76 -0.75 4.62 4.52 2ytdA18 PHE 22 HB2 0.03 0.12 -0.17 -0.04 3.15 3.09 2ytdA18 PHE 22 HB3 -0.04 -0.19 0.09 -0.04 3.06 2.88 2ytdA18 PHE 22 HD2 0.01 0.13 -0.06 -0.04 7.28 7.32 2ytdA18 PHE 22 HE2 -0.08 -0.01 -0.06 -0.04 7.38 7.19 2ytdA18 PHE 22 HZ -0.52 -0.01 -0.03 -0.04 7.32 6.73 2ytdA18 HIS 23 H -0.07 0.05 0.15 -0.55 8.41 7.99 2ytdA18 HIS 23 HA 0.12 0.25 0.91 -0.75 4.63 5.16 2ytdA18 HIS 23 HB2 -0.06 -0.05 0.10 -0.04 3.26 3.21 2ytdA18 HIS 23 HB3 0.01 0.06 0.06 -0.04 3.20 3.29 2ytdA18 HIS 23 HD2 0.05 -0.01 0.03 -0.04 6.97 7.00 2ytdA18 HIS 23 HE1 0.02 0.06 -0.09 -0.04 7.75 7.69 2ytdA18 ARG 24 H -0.13 0.02 0.17 -0.55 8.46 7.97 2ytdA18 ARG 24 HA -0.45 0.28 0.95 -0.75 4.34 4.37 2ytdA18 ARG 24 HB2 -0.42 -0.08 0.14 -0.04 1.90 1.50 2ytdA18 ARG 24 HB3 -0.22 -0.01 0.09 -0.04 1.80 1.62 2ytdA18 ARG 24 HG2 -0.14 -0.06 -0.10 -0.04 1.67 1.34 2ytdA18 ARG 24 HG3 -0.18 0.06 0.02 -0.04 1.67 1.53 2ytdA18 ARG 24 HD2 -0.12 -0.00 0.03 -0.04 3.22 3.09 2ytdA18 ARG 24 HD3 -0.15 0.12 -0.04 -0.04 3.22 3.11 2ytdA18 HIS 25 H -0.64 0.27 0.14 -0.55 8.41 7.64 2ytdA18 HIS 25 HA -0.12 0.12 0.33 -0.75 4.63 4.21 2ytdA18 HIS 25 HB2 -0.23 0.07 0.14 -0.04 3.26 3.21 2ytdA18 HIS 25 HB3 -0.11 -0.01 0.08 -0.04 3.20 3.11 2ytdA18 HIS 25 HD2 0.04 -0.19 0.06 -0.04 6.97 6.83 2ytdA18 HIS 25 HE1 0.08 0.05 -0.02 -0.04 7.75 7.81 2ytdA18 THR 26 H -0.07 0.09 -0.23 -0.55 8.28 7.53 2ytdA18 THR 26 HA -0.06 0.10 0.32 -0.75 4.39 3.99 2ytdA18 THR 26 HB 0.00 -0.09 0.06 -0.04 4.32 4.25 2ytdA18 THR 26 HG23 0.05 0.02 -0.10 -0.04 1.22 1.15 2ytdA18 HIS 27 H 0.02 0.10 -0.17 -0.55 8.41 7.81 2ytdA18 HIS 27 HA -0.20 0.06 0.40 -0.75 4.63 4.13 2ytdA18 HIS 27 HB2 -0.16 0.03 0.17 -0.04 3.26 3.26 2ytdA18 HIS 27 HB3 -0.33 0.05 0.04 -0.04 3.20 2.92 2ytdA18 HIS 27 HD2 -0.06 -0.07 -0.02 -0.04 6.97 6.77 2ytdA18 HIS 27 HE1 0.06 0.05 0.04 -0.04 7.75 7.85 2ytdA18 LEU 28 H -0.15 0.32 -0.23 -0.55 8.37 7.76 2ytdA18 LEU 28 HA -0.84 -0.02 0.37 -0.75 4.35 3.11 2ytdA18 LEU 28 HB2 0.23 0.19 0.09 -0.04 1.64 2.10 2ytdA18 LEU 28 HB3 0.15 0.06 0.22 -0.04 1.64 2.03 2ytdA18 LEU 28 HG 0.18 -0.03 -0.38 -0.04 1.64 1.38 2ytdA18 LEU 28 HD13 0.32 -0.00 -0.22 -0.04 0.93 0.99 2ytdA18 LEU 28 HD23 0.06 -0.04 -0.11 -0.04 0.89 0.76 2ytdA18 ASN 29 H 0.09 0.73 0.04 -0.55 8.53 8.84 2ytdA18 ASN 29 HA 0.08 0.01 0.37 -0.75 4.76 4.46 2ytdA18 ASN 29 HB2 0.00 -0.04 0.05 -0.04 2.88 2.85 2ytdA18 ASN 29 HB3 -0.04 0.07 0.06 -0.04 2.79 2.84 2ytdA18 ASN 29 HD21 -0.07 -0.02 -0.06 -0.04 7.03 6.84 2ytdA18 ASN 29 HD22 -0.04 0.00 -0.05 -0.04 7.74 7.61 2ytdA18 GLU 30 H -0.08 0.51 -0.31 -0.55 8.60 8.18 2ytdA18 GLU 30 HA -0.05 0.04 0.43 -0.75 4.29 3.95 2ytdA18 GLU 30 HB2 -0.14 0.11 0.21 -0.04 2.09 2.23 2ytdA18 GLU 30 HB3 -0.09 -0.04 0.01 -0.04 1.99 1.84 2ytdA18 GLU 30 HG2 -0.05 -0.02 0.01 -0.04 2.34 2.24 2ytdA18 GLU 30 HG3 -0.05 0.20 -0.01 -0.04 2.34 2.44 2ytdA18 HIS 31 H -0.14 0.63 -0.01 -0.55 8.41 8.34 2ytdA18 HIS 31 HA -0.05 0.03 0.45 -0.75 4.63 4.30 2ytdA18 HIS 31 HB2 0.05 -0.02 0.12 -0.04 3.26 3.38 2ytdA18 HIS 31 HB3 -0.23 0.17 0.22 -0.04 3.20 3.31 2ytdA18 HIS 31 HD2 0.32 0.03 -0.08 -0.04 6.97 7.19 2ytdA18 HIS 31 HE1 -0.04 0.04 -0.04 -0.04 7.75 7.68 2ytdA18 ARG 32 H 0.03 0.55 -0.22 -0.55 8.46 8.27 2ytdA18 ARG 32 HA -0.05 -0.06 0.35 -0.75 4.34 3.82 2ytdA18 ARG 32 HB2 0.04 0.29 0.11 -0.04 1.90 2.30 2ytdA18 ARG 32 HB3 0.06 -0.04 0.05 -0.04 1.80 1.82 2ytdA18 ARG 32 HG2 0.18 -0.10 0.05 -0.04 1.67 1.75 2ytdA18 ARG 32 HG3 0.22 0.08 0.03 -0.04 1.67 1.96 2ytdA18 ARG 32 HD2 0.14 -0.01 -0.15 -0.04 3.22 3.17 2ytdA18 ARG 32 HD3 0.10 0.02 -0.01 -0.04 3.22 3.28 2ytdA18 ARG 33 H -0.09 0.42 -0.98 -0.55 8.46 7.26 2ytdA18 ARG 33 HA -0.03 -0.01 0.39 -0.75 4.34 3.93 2ytdA18 ARG 33 HB2 -0.07 0.17 0.21 -0.04 1.90 2.17 2ytdA18 ARG 33 HB3 -0.04 -0.06 0.05 -0.04 1.80 1.71 2ytdA18 ARG 33 HG2 -0.03 -0.09 0.08 -0.04 1.67 1.60 2ytdA18 ARG 33 HG3 -0.04 0.14 0.21 -0.04 1.67 1.94 2ytdA18 ARG 33 HD2 -0.03 -0.08 0.06 -0.04 3.22 3.12 2ytdA18 ARG 33 HD3 -0.04 0.02 0.07 -0.04 3.22 3.23 2ytdA18 ILE 34 H -0.24 0.58 -0.10 -0.55 8.25 7.94 2ytdA18 ILE 34 HA -0.07 0.23 0.59 -0.75 4.18 4.18 2ytdA18 ILE 34 HB -0.16 -0.01 0.11 -0.04 1.89 1.79 2ytdA18 ILE 34 HG12 -0.69 0.24 0.12 -0.04 1.49 1.12 2ytdA18 ILE 34 HG13 -0.84 -0.01 -0.20 -0.04 1.21 0.12 2ytdA18 ILE 34 HG23 -0.10 -0.02 0.08 -0.04 0.93 0.84 2ytdA18 ILE 34 HD13 -0.32 -0.03 -0.05 -0.04 0.88 0.43 2ytdA18 HIS 35 H -0.19 0.23 -0.32 -0.55 8.41 7.58 2ytdA18 HIS 35 HA -0.05 0.12 0.59 -0.75 4.63 4.53 2ytdA18 HIS 35 HB2 -0.07 0.06 0.17 -0.04 3.26 3.39 2ytdA18 HIS 35 HB3 -0.02 -0.02 0.04 -0.04 3.20 3.16 2ytdA18 HIS 35 HD2 0.01 -0.04 -0.01 -0.04 6.97 6.88 2ytdA18 HIS 35 HE1 0.03 0.07 -0.15 -0.04 7.75 7.66 2ytdA18 THR 36 H 0.03 0.39 -0.08 -0.55 8.28 8.07 2ytdA18 THR 36 HA 0.06 0.12 0.77 -0.75 4.39 4.58 2ytdA18 THR 36 HB 0.04 -0.04 0.01 -0.04 4.32 4.29 2ytdA18 THR 36 HG23 0.01 -0.00 -0.05 -0.04 1.22 1.13 2ytdA18 GLY 37 H 0.02 0.41 -0.06 -0.55 8.43 8.26 2ytdA18 GLY 37 HA2 0.04 0.10 0.95 -0.51 4.01 4.59 2ytdA18 GLY 37 HA3 0.02 -0.01 0.36 -0.51 4.01 3.87 2ytdA18 TYR 38 H 0.08 0.26 0.07 -0.55 8.29 8.15 2ytdA18 TYR 38 HA -0.01 0.07 0.67 -0.75 4.56 4.54 2ytdA18 TYR 38 HB2 0.00 0.20 -0.06 -0.04 3.06 3.16 2ytdA18 TYR 38 HB3 0.01 -0.01 -0.15 -0.04 2.98 2.79 2ytdA18 TYR 38 HD2 0.01 0.01 -0.03 -0.04 7.15 7.09 2ytdA18 TYR 38 HE2 0.01 -0.03 -0.08 -0.04 6.85 6.71 2ytdA18 ARG 39 H -0.24 0.22 0.15 -0.55 8.46 8.03 2ytdA18 ARG 39 HA -0.45 0.20 0.89 -0.75 4.34 4.22 2ytdA18 ARG 39 HB2 -0.15 0.06 0.08 -0.04 1.90 1.85 2ytdA18 ARG 39 HB3 -0.13 -0.02 -0.13 -0.04 1.80 1.48 2ytdA18 ARG 39 HG2 -0.11 -0.01 -0.15 -0.04 1.67 1.35 2ytdA18 ARG 39 HG3 -0.07 0.05 -0.04 -0.04 1.67 1.57 2ytdA18 ARG 39 HD2 -0.05 -0.01 -0.11 -0.04 3.22 3.00 2ytdA18 ARG 39 HD3 -0.05 -0.06 0.08 -0.04 3.22 3.16 2ytdA18 PRO 40 HA -0.12 0.04 0.46 -0.51 4.44 4.30 2ytdA18 PRO 40 HB2 -0.05 -0.01 -0.04 -0.04 2.28 2.13 2ytdA18 PRO 40 HB3 -0.07 0.04 0.08 -0.04 2.02 2.03 2ytdA18 PRO 40 HG2 -0.09 -0.00 0.16 -0.04 2.03 2.05 2ytdA18 PRO 40 HG3 -0.09 0.05 0.10 -0.04 2.03 2.05 2ytdA18 PRO 40 HD2 -0.19 0.11 0.26 -0.04 3.68 3.82 2ytdA18 PRO 40 HD3 -0.32 0.17 0.18 -0.04 3.65 3.64 2ytdA18 SER 41 H -0.00 0.15 0.13 -0.55 8.46 8.20 2ytdA18 SER 41 HA -0.02 0.19 0.65 -0.75 4.49 4.55 2ytdA18 SER 41 HB2 0.02 0.06 0.12 -0.04 3.95 4.11 2ytdA18 SER 41 HB3 0.02 -0.01 0.24 -0.04 3.93 4.13 2ytdA18 GLY 42 H -0.02 0.28 -0.12 -0.55 8.43 8.03 2ytdA18 GLY 42 HA2 -0.00 0.17 0.73 -0.51 4.01 4.40 2ytdA18 GLY 42 HA3 -0.01 0.03 0.22 -0.51 4.01 3.74 2ytdA18 PRO 43 HA -0.01 0.09 0.46 -0.51 4.44 4.47 2ytdA18 PRO 43 HB2 -0.01 0.05 -0.00 -0.04 2.28 2.27 2ytdA18 PRO 43 HB3 -0.01 0.02 0.11 -0.04 2.02 2.09 2ytdA18 PRO 43 HG2 -0.03 0.10 0.12 -0.04 2.03 2.18 2ytdA18 PRO 43 HG3 -0.02 0.05 0.08 -0.04 2.03 2.10 2ytdA18 PRO 43 HD2 -0.03 0.09 0.15 -0.04 3.68 3.85 2ytdA18 PRO 43 HD3 -0.02 0.13 0.12 -0.04 3.65 3.84 2ytdA18 SER 44 H -0.02 0.16 -0.13 -0.55 8.46 7.92 2ytdA18 SER 44 HA -0.01 0.04 0.52 -0.75 4.49 4.28 2ytdA18 SER 44 HB2 -0.02 -0.02 -0.05 -0.04 3.95 3.83 2ytdA18 SER 44 HB3 -0.01 0.11 -0.20 -0.04 3.93 3.78 2ytdA18 SER 45 H -0.01 0.05 0.02 -0.55 8.46 7.98 2ytdA18 SER 45 HA -0.02 0.29 0.92 -0.75 4.49 4.94 2ytdA18 SER 45 HB2 -0.00 0.06 -0.03 -0.04 3.95 3.93 2ytdA18 SER 45 HB3 -0.01 -0.01 -0.12 -0.04 3.93 3.75 2ytdA18 GLY 46 H -0.01 0.04 0.05 -0.55 8.43 7.97 2ytdA18 GLY 46 HA2 -0.00 0.12 0.18 -0.51 4.01 3.79 2ytdA18 GLY 46 HA3 -0.01 0.04 0.19 -0.51 4.01 3.73