============================================================================= 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 -10.279 1.870 -2.340 -99.200 -91.000 PHE 22 1.000 -3.849 3.669 3.923 -99.200 -91.000 HIS 23 0.900 -11.839 4.348 5.614 -99.200 -91.000 HIS 25 0.900 -7.864 7.078 -4.497 -99.200 -91.000 HIS 27 0.900 -8.232 8.277 5.598 -99.200 -91.000 HIS 31 0.900 0.571 4.770 3.443 -99.200 -91.000 HIS 35 0.900 5.308 3.755 1.695 -99.200 -91.000 TYR 38 0.840 16.403 9.142 -0.780 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytdA15 GLY 1 HA2 -0.00 -0.00 0.17 -0.51 4.01 3.67 2ytdA15 GLY 1 HA3 -0.00 -0.11 0.22 -0.51 4.01 3.62 2ytdA15 SER 2 H -0.00 0.10 0.07 -0.55 8.46 8.09 2ytdA15 SER 2 HA -0.00 -0.02 0.29 -0.75 4.49 4.00 2ytdA15 SER 2 HB2 -0.00 -0.01 0.18 -0.04 3.95 4.08 2ytdA15 SER 2 HB3 -0.00 -0.03 0.03 -0.04 3.93 3.89 2ytdA15 SER 3 H -0.00 -0.13 -0.44 -0.55 8.46 7.34 2ytdA15 SER 3 HA -0.00 0.21 0.91 -0.75 4.49 4.86 2ytdA15 SER 3 HB2 -0.00 -0.13 0.05 -0.04 3.95 3.83 2ytdA15 SER 3 HB3 -0.00 -0.01 -0.03 -0.04 3.93 3.84 2ytdA15 GLY 4 H -0.00 0.03 0.08 -0.55 8.43 7.99 2ytdA15 GLY 4 HA2 -0.00 -0.01 0.29 -0.51 4.01 3.78 2ytdA15 GLY 4 HA3 -0.00 0.22 0.77 -0.51 4.01 4.50 2ytdA15 SER 5 H -0.00 0.18 0.15 -0.55 8.46 8.24 2ytdA15 SER 5 HA -0.00 0.16 0.95 -0.75 4.49 4.84 2ytdA15 SER 5 HB2 -0.00 -0.06 -0.05 -0.04 3.95 3.80 2ytdA15 SER 5 HB3 -0.00 0.02 0.04 -0.04 3.93 3.94 2ytdA15 SER 6 H -0.00 0.11 0.11 -0.55 8.46 8.12 2ytdA15 SER 6 HA -0.00 0.14 0.56 -0.75 4.49 4.43 2ytdA15 SER 6 HB2 -0.00 0.01 0.06 -0.04 3.95 3.98 2ytdA15 SER 6 HB3 -0.00 -0.00 -0.03 -0.04 3.93 3.85 2ytdA15 GLY 7 H -0.00 0.22 0.17 -0.55 8.43 8.28 2ytdA15 GLY 7 HA2 -0.00 0.16 0.76 -0.51 4.01 4.42 2ytdA15 GLY 7 HA3 -0.01 0.05 0.23 -0.51 4.01 3.77 2ytdA15 SER 8 H -0.01 0.10 0.08 -0.55 8.46 8.09 2ytdA15 SER 8 HA -0.01 0.21 0.73 -0.75 4.49 4.67 2ytdA15 SER 8 HB2 -0.01 -0.04 0.06 -0.04 3.95 3.92 2ytdA15 SER 8 HB3 -0.00 0.01 -0.09 -0.04 3.93 3.80 2ytdA15 GLY 9 H -0.01 0.04 -0.06 -0.55 8.43 7.86 2ytdA15 GLY 9 HA2 -0.01 0.08 0.26 -0.51 4.01 3.83 2ytdA15 GLY 9 HA3 -0.00 0.15 0.63 -0.51 4.01 4.28 2ytdA15 GLU 10 H 0.00 0.21 -0.02 -0.55 8.60 8.24 2ytdA15 GLU 10 HA -0.01 0.18 0.80 -0.75 4.29 4.50 2ytdA15 GLU 10 HB2 0.01 0.02 0.13 -0.04 2.09 2.21 2ytdA15 GLU 10 HB3 0.00 0.04 0.06 -0.04 1.99 2.05 2ytdA15 GLU 10 HG2 0.02 -0.02 0.16 -0.04 2.34 2.46 2ytdA15 GLU 10 HG3 0.03 0.02 0.09 -0.04 2.34 2.44 2ytdA15 LYS 11 H -0.02 0.32 -0.14 -0.55 8.42 8.03 2ytdA15 LYS 11 HA 0.02 0.21 0.83 -0.75 4.32 4.62 2ytdA15 LYS 11 HB2 0.00 -0.10 -0.21 -0.04 1.87 1.52 2ytdA15 LYS 11 HB3 -0.01 0.03 0.08 -0.04 1.79 1.85 2ytdA15 LYS 11 HG2 0.03 0.04 -0.24 -0.04 1.46 1.25 2ytdA15 LYS 11 HG3 0.02 0.02 -0.05 -0.04 1.46 1.40 2ytdA15 LYS 11 HD2 0.00 0.01 -0.06 -0.04 1.69 1.60 2ytdA15 LYS 11 HD3 0.01 -0.03 -0.09 -0.04 1.68 1.53 2ytdA15 LYS 11 HE2 -0.00 -0.09 -0.08 -0.04 2.99 2.78 2ytdA15 LYS 11 HE3 -0.01 0.04 -0.05 -0.04 2.99 2.93 2ytdA15 PRO 12 HA -0.20 0.10 0.42 -0.51 4.44 4.25 2ytdA15 PRO 12 HB2 -0.97 0.02 -0.03 -0.04 2.28 1.26 2ytdA15 PRO 12 HB3 -0.30 0.02 0.07 -0.04 2.02 1.77 2ytdA15 PRO 12 HG2 -0.54 0.06 0.06 -0.04 2.03 1.57 2ytdA15 PRO 12 HG3 -0.18 0.05 0.03 -0.04 2.03 1.89 2ytdA15 PRO 12 HD2 0.01 0.21 0.01 -0.04 3.68 3.87 2ytdA15 PRO 12 HD3 -0.06 0.03 -0.30 -0.04 3.65 3.28 2ytdA15 TYR 13 H -0.06 0.17 -0.15 -0.55 8.29 7.69 2ytdA15 TYR 13 HA 0.05 0.19 0.92 -0.75 4.56 4.96 2ytdA15 TYR 13 HB2 0.15 0.20 0.14 -0.04 3.06 3.51 2ytdA15 TYR 13 HB3 0.12 -0.05 0.00 -0.04 2.98 3.01 2ytdA15 TYR 13 HD2 -0.00 0.13 -0.05 -0.04 7.15 7.19 2ytdA15 TYR 13 HE2 -0.05 0.08 0.01 -0.04 6.85 6.86 2ytdA15 LYS 14 H 0.14 0.30 0.09 -0.55 8.42 8.40 2ytdA15 LYS 14 HA 0.15 0.06 0.80 -0.75 4.32 4.56 2ytdA15 LYS 14 HB2 0.05 0.06 -0.31 -0.04 1.87 1.63 2ytdA15 LYS 14 HB3 0.06 0.03 -0.09 -0.04 1.79 1.75 2ytdA15 LYS 14 HG2 0.06 0.03 -0.31 -0.04 1.46 1.20 2ytdA15 LYS 14 HG3 0.02 -0.04 -0.17 -0.04 1.46 1.24 2ytdA15 LYS 14 HD2 0.02 0.01 -0.12 -0.04 1.69 1.55 2ytdA15 LYS 14 HD3 0.03 0.00 -0.19 -0.04 1.68 1.48 2ytdA15 LYS 14 HE2 0.01 0.02 -0.10 -0.04 2.99 2.89 2ytdA15 LYS 14 HE3 0.03 0.01 -0.14 -0.04 2.99 2.84 2ytdA15 CYS 15 H 0.17 0.52 0.09 -0.55 8.50 8.74 2ytdA15 CYS 15 HA 0.22 0.10 0.60 -0.75 4.58 4.74 2ytdA15 CYS 15 HB2 0.46 0.15 0.21 -0.04 2.97 3.74 2ytdA15 CYS 15 HB3 0.25 -0.33 0.39 -0.04 2.97 3.23 2ytdA15 SER 16 H 0.11 0.24 0.18 -0.55 8.46 8.44 2ytdA15 SER 16 HA 0.04 0.17 0.59 -0.75 4.49 4.54 2ytdA15 SER 16 HB2 0.04 0.05 0.07 -0.04 3.95 4.07 2ytdA15 SER 16 HB3 0.04 0.01 0.16 -0.04 3.93 4.10 2ytdA15 GLU 17 H 0.06 -0.10 -0.67 -0.55 8.60 7.34 2ytdA15 GLU 17 HA -0.08 0.28 0.88 -0.75 4.29 4.61 2ytdA15 GLU 17 HB2 -0.34 -0.11 -0.00 -0.04 2.09 1.59 2ytdA15 GLU 17 HB3 -0.46 0.10 0.02 -0.04 1.99 1.60 2ytdA15 GLU 17 HG2 -0.07 0.11 -0.06 -0.04 2.34 2.28 2ytdA15 GLU 17 HG3 0.00 -0.15 -0.56 -0.04 2.34 1.59 2ytdA15 CYS 18 H 0.08 -0.23 0.08 -0.55 8.50 7.88 2ytdA15 CYS 18 HA 0.02 0.30 0.93 -0.75 4.58 5.07 2ytdA15 CYS 18 HB2 0.17 0.07 -0.01 -0.04 2.97 3.16 2ytdA15 CYS 18 HB3 0.22 0.06 -0.10 -0.04 2.97 3.11 2ytdA15 GLY 19 H 0.13 -0.19 0.23 -0.55 8.43 8.06 2ytdA15 GLY 19 HA2 0.04 0.11 0.30 -0.51 4.01 3.95 2ytdA15 GLY 19 HA3 0.03 0.27 0.97 -0.51 4.01 4.76 2ytdA15 LYS 20 H 0.09 -0.06 0.26 -0.55 8.42 8.16 2ytdA15 LYS 20 HA -0.15 0.24 1.02 -0.75 4.32 4.67 2ytdA15 LYS 20 HB2 -0.07 -0.10 0.12 -0.04 1.87 1.78 2ytdA15 LYS 20 HB3 -0.56 0.08 -0.03 -0.04 1.79 1.24 2ytdA15 LYS 20 HG2 -0.16 0.05 0.01 -0.04 1.46 1.32 2ytdA15 LYS 20 HG3 -0.03 0.05 -0.28 -0.04 1.46 1.16 2ytdA15 LYS 20 HD2 0.15 -0.05 -0.07 -0.04 1.69 1.68 2ytdA15 LYS 20 HD3 -0.03 0.01 -0.04 -0.04 1.68 1.58 2ytdA15 LYS 20 HE2 0.03 0.04 -0.08 -0.04 2.99 2.93 2ytdA15 LYS 20 HE3 0.09 0.02 -0.06 -0.04 2.99 3.00 2ytdA15 ALA 21 H -0.26 0.21 0.18 -0.55 8.40 7.99 2ytdA15 ALA 21 HA 0.02 0.07 0.96 -0.75 4.34 4.63 2ytdA15 ALA 21 HB3 -0.02 0.08 0.08 -0.04 1.41 1.52 2ytdA15 PHE 22 H 0.29 0.52 0.18 -0.55 8.34 8.77 2ytdA15 PHE 22 HA 0.16 0.13 0.86 -0.75 4.62 5.01 2ytdA15 PHE 22 HB2 0.08 0.06 0.10 -0.04 3.15 3.34 2ytdA15 PHE 22 HB3 0.17 -0.09 0.07 -0.04 3.06 3.17 2ytdA15 PHE 22 HD2 0.09 -0.03 -0.13 -0.04 7.28 7.17 2ytdA15 PHE 22 HE2 -0.18 0.04 -0.08 -0.04 7.38 7.12 2ytdA15 PHE 22 HZ -1.35 0.00 -0.09 -0.04 7.32 5.84 2ytdA15 HIS 23 H 0.46 0.18 0.15 -0.55 8.41 8.65 2ytdA15 HIS 23 HA 0.16 0.11 0.43 -0.75 4.63 4.58 2ytdA15 HIS 23 HB2 0.06 0.04 0.11 -0.04 3.26 3.44 2ytdA15 HIS 23 HB3 0.06 0.03 0.16 -0.04 3.20 3.41 2ytdA15 HIS 23 HD2 -0.00 0.03 -0.05 -0.04 6.97 6.91 2ytdA15 HIS 23 HE1 -0.26 0.02 0.01 -0.04 7.75 7.48 2ytdA15 ARG 24 H -0.33 0.02 -0.22 -0.55 8.46 7.37 2ytdA15 ARG 24 HA -0.40 0.27 0.93 -0.75 4.34 4.39 2ytdA15 ARG 24 HB2 -0.98 0.01 0.04 -0.04 1.90 0.92 2ytdA15 ARG 24 HB3 -0.45 -0.15 -0.00 -0.04 1.80 1.16 2ytdA15 ARG 24 HG2 -0.33 0.07 0.05 -0.04 1.67 1.42 2ytdA15 ARG 24 HG3 -0.86 0.03 -0.12 -0.04 1.67 0.68 2ytdA15 ARG 24 HD2 -0.22 -0.02 0.02 -0.04 3.22 2.95 2ytdA15 ARG 24 HD3 -0.16 0.07 -0.01 -0.04 3.22 3.08 2ytdA15 HIS 25 H -0.41 0.22 0.17 -0.55 8.41 7.84 2ytdA15 HIS 25 HA -0.51 0.15 0.56 -0.75 4.63 4.08 2ytdA15 HIS 25 HB2 -0.66 0.11 0.10 -0.04 3.26 2.77 2ytdA15 HIS 25 HB3 -0.29 -0.01 0.16 -0.04 3.20 3.02 2ytdA15 HIS 25 HD2 -0.11 -0.14 0.07 -0.04 6.97 6.75 2ytdA15 HIS 25 HE1 -0.02 0.06 -0.03 -0.04 7.75 7.72 2ytdA15 THR 26 H -0.25 0.13 0.04 -0.55 8.28 7.65 2ytdA15 THR 26 HA -0.34 0.11 0.30 -0.75 4.39 3.71 2ytdA15 THR 26 HB -0.16 0.04 0.10 -0.04 4.32 4.26 2ytdA15 THR 26 HG23 -0.16 -0.05 -0.08 -0.04 1.22 0.88 2ytdA15 HIS 27 H -0.12 -0.02 -0.88 -0.55 8.41 6.85 2ytdA15 HIS 27 HA -0.15 0.15 0.48 -0.75 4.63 4.36 2ytdA15 HIS 27 HB2 -0.04 0.03 0.01 -0.04 3.26 3.22 2ytdA15 HIS 27 HB3 -0.05 0.05 -0.08 -0.04 3.20 3.08 2ytdA15 HIS 27 HD2 -0.04 -0.00 -0.23 -0.04 6.97 6.64 2ytdA15 HIS 27 HE1 0.16 0.04 -0.01 -0.04 7.75 7.89 2ytdA15 LEU 28 H -0.21 0.26 -0.00 -0.55 8.37 7.86 2ytdA15 LEU 28 HA -1.13 0.04 0.40 -0.75 4.35 2.91 2ytdA15 LEU 28 HB2 0.07 0.02 0.08 -0.04 1.64 1.77 2ytdA15 LEU 28 HB3 0.04 0.04 0.24 -0.04 1.64 1.92 2ytdA15 LEU 28 HG 0.10 0.01 -0.36 -0.04 1.64 1.35 2ytdA15 LEU 28 HD13 0.32 -0.01 -0.14 -0.04 0.93 1.06 2ytdA15 LEU 28 HD23 0.20 0.01 -0.07 -0.04 0.89 0.99 2ytdA15 ASN 29 H -0.10 0.65 -0.03 -0.55 8.53 8.51 2ytdA15 ASN 29 HA 0.02 0.03 0.32 -0.75 4.76 4.38 2ytdA15 ASN 29 HB2 -0.29 -0.04 0.01 -0.04 2.88 2.52 2ytdA15 ASN 29 HB3 -0.28 0.05 -0.04 -0.04 2.79 2.48 2ytdA15 ASN 29 HD21 -0.23 -0.04 -0.06 -0.04 7.03 6.66 2ytdA15 ASN 29 HD22 -0.05 0.02 -0.05 -0.04 7.74 7.62 2ytdA15 GLU 30 H -0.15 0.23 -0.57 -0.55 8.60 7.56 2ytdA15 GLU 30 HA -0.08 0.08 0.50 -0.75 4.29 4.03 2ytdA15 GLU 30 HB2 -0.08 -0.02 0.10 -0.04 2.09 2.04 2ytdA15 GLU 30 HB3 -0.11 0.11 0.16 -0.04 1.99 2.12 2ytdA15 GLU 30 HG2 -0.09 -0.00 -0.13 -0.04 2.34 2.07 2ytdA15 GLU 30 HG3 -0.07 -0.02 0.10 -0.04 2.34 2.31 2ytdA15 HIS 31 H -0.16 0.31 -0.30 -0.55 8.41 7.71 2ytdA15 HIS 31 HA -0.14 0.05 0.51 -0.75 4.63 4.29 2ytdA15 HIS 31 HB2 -0.46 -0.01 0.06 -0.04 3.26 2.82 2ytdA15 HIS 31 HB3 -0.55 0.09 0.30 -0.04 3.20 3.00 2ytdA15 HIS 31 HD2 0.21 -0.03 -0.02 -0.04 6.97 7.08 2ytdA15 HIS 31 HE1 0.05 0.02 -0.07 -0.04 7.75 7.71 2ytdA15 ARG 32 H -0.03 0.61 0.06 -0.55 8.46 8.54 2ytdA15 ARG 32 HA -0.12 -0.05 0.29 -0.75 4.34 3.71 2ytdA15 ARG 32 HB2 0.00 0.17 0.02 -0.04 1.90 2.05 2ytdA15 ARG 32 HB3 0.05 0.00 -0.01 -0.04 1.80 1.80 2ytdA15 ARG 32 HG2 0.16 -0.06 0.02 -0.04 1.67 1.75 2ytdA15 ARG 32 HG3 0.17 0.01 0.06 -0.04 1.67 1.86 2ytdA15 ARG 32 HD2 0.09 -0.01 -0.14 -0.04 3.22 3.12 2ytdA15 ARG 32 HD3 0.07 0.05 -0.02 -0.04 3.22 3.27 2ytdA15 ARG 33 H -0.12 0.15 -1.20 -0.55 8.46 6.73 2ytdA15 ARG 33 HA -0.05 0.04 0.30 -0.75 4.34 3.88 2ytdA15 ARG 33 HB2 -0.10 0.29 0.14 -0.04 1.90 2.19 2ytdA15 ARG 33 HB3 -0.06 -0.04 -0.02 -0.04 1.80 1.63 2ytdA15 ARG 33 HG2 -0.06 -0.03 0.09 -0.04 1.67 1.64 2ytdA15 ARG 33 HG3 -0.04 -0.04 0.04 -0.04 1.67 1.59 2ytdA15 ARG 33 HD2 -0.05 -0.18 -0.08 -0.04 3.22 2.87 2ytdA15 ARG 33 HD3 -0.07 -0.09 -0.05 -0.04 3.22 2.96 2ytdA15 ILE 34 H -0.25 0.66 -0.04 -0.55 8.25 8.07 2ytdA15 ILE 34 HA -0.10 0.03 0.34 -0.75 4.18 3.70 2ytdA15 ILE 34 HB -0.16 -0.04 0.07 -0.04 1.89 1.72 2ytdA15 ILE 34 HG12 -0.76 0.20 -0.00 -0.04 1.49 0.88 2ytdA15 ILE 34 HG13 -0.93 0.02 -0.28 -0.04 1.21 -0.02 2ytdA15 ILE 34 HG23 -0.11 0.00 0.08 -0.04 0.93 0.86 2ytdA15 ILE 34 HD13 -0.29 -0.03 -0.09 -0.04 0.88 0.43 2ytdA15 HIS 35 H -0.22 0.42 -0.58 -0.55 8.41 7.48 2ytdA15 HIS 35 HA -0.02 0.08 0.65 -0.75 4.63 4.58 2ytdA15 HIS 35 HB2 -0.07 0.17 0.13 -0.04 3.26 3.46 2ytdA15 HIS 35 HB3 -0.01 -0.03 0.07 -0.04 3.20 3.19 2ytdA15 HIS 35 HD2 -0.02 -0.07 -0.04 -0.04 6.97 6.80 2ytdA15 HIS 35 HE1 0.07 0.02 -0.11 -0.04 7.75 7.69 2ytdA15 THR 36 H 0.01 0.44 -0.25 -0.55 8.28 7.92 2ytdA15 THR 36 HA 0.05 0.17 0.89 -0.75 4.39 4.74 2ytdA15 THR 36 HB 0.03 -0.05 -0.05 -0.04 4.32 4.21 2ytdA15 THR 36 HG23 -0.01 0.06 0.02 -0.04 1.22 1.25 2ytdA15 GLY 37 H 0.07 0.11 -0.22 -0.55 8.43 7.84 2ytdA15 GLY 37 HA2 0.02 0.19 0.94 -0.51 4.01 4.64 2ytdA15 GLY 37 HA3 0.04 0.01 0.25 -0.51 4.01 3.79 2ytdA15 TYR 38 H 0.16 0.06 0.09 -0.55 8.29 8.05 2ytdA15 TYR 38 HA 0.00 0.15 0.89 -0.75 4.56 4.85 2ytdA15 TYR 38 HB2 0.00 -0.01 0.03 -0.04 3.06 3.05 2ytdA15 TYR 38 HB3 0.01 -0.02 0.12 -0.04 2.98 3.05 2ytdA15 TYR 38 HD2 0.01 -0.03 -0.05 -0.04 7.15 7.03 2ytdA15 TYR 38 HE2 0.00 -0.01 -0.10 -0.04 6.85 6.70 2ytdA15 ARG 39 H -0.38 0.16 0.17 -0.55 8.46 7.85 2ytdA15 ARG 39 HA -0.31 0.20 0.90 -0.75 4.34 4.39 2ytdA15 ARG 39 HB2 -0.18 -0.03 0.08 -0.04 1.90 1.73 2ytdA15 ARG 39 HB3 -0.16 0.04 0.02 -0.04 1.80 1.67 2ytdA15 ARG 39 HG2 -0.09 -0.02 -0.42 -0.04 1.67 1.09 2ytdA15 ARG 39 HG3 -0.08 -0.03 -0.08 -0.04 1.67 1.45 2ytdA15 ARG 39 HD2 -0.08 -0.01 -0.00 -0.04 3.22 3.09 2ytdA15 ARG 39 HD3 -0.07 0.06 -0.06 -0.04 3.22 3.11 2ytdA15 PRO 40 HA -0.17 0.10 0.34 -0.51 4.44 4.20 2ytdA15 PRO 40 HB2 -0.04 -0.09 -0.10 -0.04 2.28 2.02 2ytdA15 PRO 40 HB3 -0.02 0.17 0.04 -0.04 2.02 2.17 2ytdA15 PRO 40 HG2 -0.07 -0.04 -0.10 -0.04 2.03 1.79 2ytdA15 PRO 40 HG3 -0.04 0.07 -0.01 -0.04 2.03 2.01 2ytdA15 PRO 40 HD2 -0.14 0.06 0.17 -0.04 3.68 3.73 2ytdA15 PRO 40 HD3 -0.14 0.20 0.17 -0.04 3.65 3.85 2ytdA15 SER 41 H -0.02 0.21 -0.03 -0.55 8.46 8.08 2ytdA15 SER 41 HA -0.04 0.23 0.84 -0.75 4.49 4.76 2ytdA15 SER 41 HB2 -0.00 0.02 -0.05 -0.04 3.95 3.88 2ytdA15 SER 41 HB3 0.01 -0.00 0.14 -0.04 3.93 4.03 2ytdA15 GLY 42 H -0.03 0.15 -0.34 -0.55 8.43 7.66 2ytdA15 GLY 42 HA2 -0.01 -0.01 0.27 -0.51 4.01 3.74 2ytdA15 GLY 42 HA3 -0.01 0.24 0.93 -0.51 4.01 4.66 2ytdA15 PRO 43 HA 0.00 -0.01 0.46 -0.51 4.44 4.37 2ytdA15 PRO 43 HB2 0.01 0.10 -0.02 -0.04 2.28 2.32 2ytdA15 PRO 43 HB3 0.00 -0.01 0.09 -0.04 2.02 2.06 2ytdA15 PRO 43 HG2 0.01 0.09 0.03 -0.04 2.03 2.13 2ytdA15 PRO 43 HG3 0.01 0.02 0.05 -0.04 2.03 2.07 2ytdA15 PRO 43 HD2 0.00 0.17 -0.27 -0.04 3.68 3.54 2ytdA15 PRO 43 HD3 0.00 0.11 0.14 -0.04 3.65 3.86 2ytdA15 SER 44 H 0.00 0.10 0.18 -0.55 8.46 8.20 2ytdA15 SER 44 HA 0.01 0.07 0.31 -0.75 4.49 4.11 2ytdA15 SER 44 HB2 0.01 -0.08 0.18 -0.04 3.95 4.01 2ytdA15 SER 44 HB3 0.01 0.03 -0.00 -0.04 3.93 3.93 2ytdA15 SER 45 H 0.01 -0.02 -0.13 -0.55 8.46 7.77 2ytdA15 SER 45 HA 0.02 0.01 0.38 -0.75 4.49 4.15 2ytdA15 SER 45 HB2 0.01 0.02 -0.02 -0.04 3.95 3.92 2ytdA15 SER 45 HB3 0.01 -0.02 0.08 -0.04 3.93 3.96 2ytdA15 GLY 46 H 0.03 0.16 0.15 -0.55 8.43 8.22 2ytdA15 GLY 46 HA2 0.03 -0.01 0.15 -0.51 4.01 3.67 2ytdA15 GLY 46 HA3 0.04 0.25 0.62 -0.51 4.01 4.40