============================================================================= 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 -9.662 2.353 -1.851 -99.200 -91.000 PHE 22 1.000 -4.028 3.874 4.201 -99.200 -91.000 HIS 23 0.900 -14.213 1.585 5.178 -99.200 -91.000 HIS 25 0.900 -7.488 7.259 -4.385 -99.200 -91.000 HIS 27 0.900 -8.599 8.097 5.361 -99.200 -91.000 HIS 31 0.900 0.495 4.854 3.505 -99.200 -91.000 HIS 35 0.900 5.145 3.966 1.092 -99.200 -91.000 TYR 38 0.840 15.413 9.028 1.070 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytdA17 GLY 1 HA2 -0.00 -0.05 0.18 -0.51 4.01 3.63 2ytdA17 GLY 1 HA3 -0.00 -0.04 0.13 -0.51 4.01 3.59 2ytdA17 SER 2 H -0.00 0.19 0.12 -0.55 8.46 8.22 2ytdA17 SER 2 HA -0.00 0.13 0.60 -0.75 4.49 4.47 2ytdA17 SER 2 HB2 -0.00 -0.06 -0.07 -0.04 3.95 3.78 2ytdA17 SER 2 HB3 -0.00 -0.02 -0.01 -0.04 3.93 3.86 2ytdA17 SER 3 H -0.00 0.29 0.13 -0.55 8.46 8.33 2ytdA17 SER 3 HA -0.00 0.05 0.73 -0.75 4.49 4.51 2ytdA17 SER 3 HB2 -0.00 0.02 -0.02 -0.04 3.95 3.91 2ytdA17 SER 3 HB3 -0.00 -0.01 -0.02 -0.04 3.93 3.86 2ytdA17 GLY 4 H -0.00 0.01 0.11 -0.55 8.43 7.99 2ytdA17 GLY 4 HA2 -0.00 0.05 0.28 -0.51 4.01 3.83 2ytdA17 GLY 4 HA3 -0.00 0.20 0.70 -0.51 4.01 4.40 2ytdA17 SER 5 H -0.01 -0.09 0.18 -0.55 8.46 8.00 2ytdA17 SER 5 HA -0.01 0.28 0.84 -0.75 4.49 4.85 2ytdA17 SER 5 HB2 -0.01 0.05 0.01 -0.04 3.95 3.96 2ytdA17 SER 5 HB3 -0.01 0.03 -0.14 -0.04 3.93 3.78 2ytdA17 SER 6 H -0.01 -0.09 0.16 -0.55 8.46 7.97 2ytdA17 SER 6 HA -0.01 -0.00 0.35 -0.75 4.49 4.07 2ytdA17 SER 6 HB2 -0.01 0.05 0.03 -0.04 3.95 3.98 2ytdA17 SER 6 HB3 -0.01 -0.00 0.15 -0.04 3.93 4.03 2ytdA17 GLY 7 H -0.01 0.10 0.15 -0.55 8.43 8.12 2ytdA17 GLY 7 HA2 -0.01 0.09 0.72 -0.51 4.01 4.30 2ytdA17 GLY 7 HA3 -0.01 0.10 0.27 -0.51 4.01 3.86 2ytdA17 SER 8 H -0.01 0.21 0.05 -0.55 8.46 8.16 2ytdA17 SER 8 HA -0.01 0.08 0.85 -0.75 4.49 4.66 2ytdA17 SER 8 HB2 -0.01 -0.02 0.02 -0.04 3.95 3.91 2ytdA17 SER 8 HB3 -0.01 0.02 0.16 -0.04 3.93 4.07 2ytdA17 GLY 9 H -0.02 0.14 0.10 -0.55 8.43 8.10 2ytdA17 GLY 9 HA2 -0.03 -0.05 0.38 -0.51 4.01 3.80 2ytdA17 GLY 9 HA3 -0.02 0.06 0.37 -0.51 4.01 3.91 2ytdA17 GLU 10 H -0.04 0.15 0.02 -0.55 8.60 8.18 2ytdA17 GLU 10 HA -0.04 0.13 0.67 -0.75 4.29 4.29 2ytdA17 GLU 10 HB2 -0.03 0.04 -0.41 -0.04 2.09 1.65 2ytdA17 GLU 10 HB3 -0.04 -0.03 -0.04 -0.04 1.99 1.84 2ytdA17 GLU 10 HG2 -0.04 0.06 -0.26 -0.04 2.34 2.06 2ytdA17 GLU 10 HG3 -0.03 0.02 -0.01 -0.04 2.34 2.28 2ytdA17 LYS 11 H -0.05 0.16 0.04 -0.55 8.42 8.02 2ytdA17 LYS 11 HA -0.12 0.15 0.68 -0.75 4.32 4.28 2ytdA17 LYS 11 HB2 -0.03 0.00 0.06 -0.04 1.87 1.85 2ytdA17 LYS 11 HB3 -0.01 -0.00 0.05 -0.04 1.79 1.79 2ytdA17 LYS 11 HG2 -0.18 0.07 0.07 -0.04 1.46 1.38 2ytdA17 LYS 11 HG3 -0.16 -0.06 -0.10 -0.04 1.46 1.11 2ytdA17 LYS 11 HD2 0.01 0.04 -0.48 -0.04 1.69 1.23 2ytdA17 LYS 11 HD3 -0.22 -0.09 -0.13 -0.04 1.68 1.20 2ytdA17 LYS 11 HE2 -0.09 -0.01 -0.11 -0.04 2.99 2.75 2ytdA17 LYS 11 HE3 -0.06 0.02 -0.10 -0.04 2.99 2.82 2ytdA17 PRO 12 HA -0.12 0.12 0.37 -0.51 4.44 4.31 2ytdA17 PRO 12 HB2 -0.37 -0.01 0.02 -0.04 2.28 1.88 2ytdA17 PRO 12 HB3 -0.20 0.05 0.11 -0.04 2.02 1.95 2ytdA17 PRO 12 HG2 -1.14 0.01 0.05 -0.04 2.03 0.91 2ytdA17 PRO 12 HG3 -0.34 0.04 0.10 -0.04 2.03 1.79 2ytdA17 PRO 12 HD2 -0.26 0.13 0.28 -0.04 3.68 3.78 2ytdA17 PRO 12 HD3 -0.18 0.20 0.26 -0.04 3.65 3.89 2ytdA17 TYR 13 H -0.16 0.12 -0.41 -0.55 8.29 7.29 2ytdA17 TYR 13 HA 0.08 0.11 0.74 -0.75 4.56 4.74 2ytdA17 TYR 13 HB2 0.14 0.24 0.20 -0.04 3.06 3.60 2ytdA17 TYR 13 HB3 0.14 -0.10 0.00 -0.04 2.98 2.98 2ytdA17 TYR 13 HD2 0.11 0.22 -0.24 -0.04 7.15 7.20 2ytdA17 TYR 13 HE2 0.13 0.11 0.06 -0.04 6.85 7.11 2ytdA17 LYS 14 H 0.14 0.27 0.00 -0.55 8.42 8.28 2ytdA17 LYS 14 HA 0.09 0.37 1.03 -0.75 4.32 5.05 2ytdA17 LYS 14 HB2 0.03 0.06 -0.14 -0.04 1.87 1.78 2ytdA17 LYS 14 HB3 0.04 -0.01 0.03 -0.04 1.79 1.81 2ytdA17 LYS 14 HG2 0.02 -0.01 -0.10 -0.04 1.46 1.32 2ytdA17 LYS 14 HG3 0.04 -0.09 -0.40 -0.04 1.46 0.97 2ytdA17 LYS 14 HD2 0.01 -0.04 -0.30 -0.04 1.69 1.33 2ytdA17 LYS 14 HD3 0.01 0.24 -0.23 -0.04 1.68 1.66 2ytdA17 LYS 14 HE2 -0.00 -0.04 -0.09 -0.04 2.99 2.82 2ytdA17 LYS 14 HE3 -0.02 0.06 -0.11 -0.04 2.99 2.89 2ytdA17 CYS 15 H 0.17 0.40 0.03 -0.55 8.50 8.55 2ytdA17 CYS 15 HA 0.15 0.01 0.43 -0.75 4.58 4.42 2ytdA17 CYS 15 HB2 0.33 0.09 0.09 -0.04 2.97 3.44 2ytdA17 CYS 15 HB3 0.23 -0.22 0.25 -0.04 2.97 3.19 2ytdA17 SER 16 H 0.07 0.16 0.31 -0.55 8.46 8.46 2ytdA17 SER 16 HA 0.03 0.17 0.40 -0.75 4.49 4.33 2ytdA17 SER 16 HB2 0.02 0.08 0.12 -0.04 3.95 4.14 2ytdA17 SER 16 HB3 0.02 -0.07 0.15 -0.04 3.93 3.98 2ytdA17 GLU 17 H 0.01 -0.01 -0.09 -0.55 8.60 7.96 2ytdA17 GLU 17 HA -0.15 0.09 0.33 -0.75 4.29 3.81 2ytdA17 GLU 17 HB2 -0.45 -0.11 0.03 -0.04 2.09 1.52 2ytdA17 GLU 17 HB3 -0.83 0.10 0.03 -0.04 1.99 1.25 2ytdA17 GLU 17 HG2 -0.09 0.04 0.07 -0.04 2.34 2.32 2ytdA17 GLU 17 HG3 0.03 -0.12 0.09 -0.04 2.34 2.30 2ytdA17 CYS 18 H 0.07 -0.16 -0.33 -0.55 8.50 7.53 2ytdA17 CYS 18 HA 0.01 0.26 0.92 -0.75 4.58 5.02 2ytdA17 CYS 18 HB2 0.15 0.04 -0.03 -0.04 2.97 3.09 2ytdA17 CYS 18 HB3 0.27 0.02 -0.10 -0.04 2.97 3.12 2ytdA17 GLY 19 H 0.11 -0.11 0.10 -0.55 8.43 7.98 2ytdA17 GLY 19 HA2 0.03 0.11 0.26 -0.51 4.01 3.90 2ytdA17 GLY 19 HA3 0.02 0.18 0.92 -0.51 4.01 4.62 2ytdA17 LYS 20 H 0.09 -0.10 0.20 -0.55 8.42 8.06 2ytdA17 LYS 20 HA -0.14 0.21 0.64 -0.75 4.32 4.27 2ytdA17 LYS 20 HB2 -0.04 -0.11 0.09 -0.04 1.87 1.77 2ytdA17 LYS 20 HB3 -0.61 0.02 0.01 -0.04 1.79 1.18 2ytdA17 LYS 20 HG2 0.00 0.03 -0.14 -0.04 1.46 1.32 2ytdA17 LYS 20 HG3 -0.03 0.00 -0.04 -0.04 1.46 1.35 2ytdA17 LYS 20 HD2 -0.29 -0.01 -0.01 -0.04 1.69 1.34 2ytdA17 LYS 20 HD3 -0.26 0.02 0.05 -0.04 1.68 1.45 2ytdA17 LYS 20 HE2 -0.03 0.05 -0.06 -0.04 2.99 2.91 2ytdA17 LYS 20 HE3 0.06 -0.00 -0.05 -0.04 2.99 2.96 2ytdA17 ALA 21 H -0.50 0.21 0.18 -0.55 8.40 7.74 2ytdA17 ALA 21 HA -0.03 0.35 1.01 -0.75 4.34 4.92 2ytdA17 ALA 21 HB3 -0.10 0.02 -0.01 -0.04 1.41 1.28 2ytdA17 PHE 22 H 0.24 0.53 0.23 -0.55 8.34 8.78 2ytdA17 PHE 22 HA 0.07 0.17 0.91 -0.75 4.62 5.02 2ytdA17 PHE 22 HB2 0.03 0.04 0.02 -0.04 3.15 3.20 2ytdA17 PHE 22 HB3 0.13 -0.11 0.06 -0.04 3.06 3.09 2ytdA17 PHE 22 HD2 -0.06 -0.01 -0.15 -0.04 7.28 7.02 2ytdA17 PHE 22 HE2 -0.28 -0.01 -0.13 -0.04 7.38 6.92 2ytdA17 PHE 22 HZ -1.12 0.03 -0.09 -0.04 7.32 6.09 2ytdA17 HIS 23 H 0.37 0.13 0.15 -0.55 8.41 8.52 2ytdA17 HIS 23 HA 0.19 0.11 0.47 -0.75 4.63 4.65 2ytdA17 HIS 23 HB2 0.14 0.03 0.17 -0.04 3.26 3.56 2ytdA17 HIS 23 HB3 0.15 -0.06 0.11 -0.04 3.20 3.36 2ytdA17 HIS 23 HD2 0.11 -0.03 -0.10 -0.04 6.97 6.91 2ytdA17 HIS 23 HE1 0.04 0.02 0.00 -0.04 7.75 7.77 2ytdA17 ARG 24 H 0.27 0.01 0.03 -0.55 8.46 8.22 2ytdA17 ARG 24 HA 0.25 0.29 0.85 -0.75 4.34 4.98 2ytdA17 ARG 24 HB2 -0.14 -0.01 0.08 -0.04 1.90 1.79 2ytdA17 ARG 24 HB3 -0.12 -0.14 0.08 -0.04 1.80 1.57 2ytdA17 ARG 24 HG2 0.11 0.03 -0.11 -0.04 1.67 1.67 2ytdA17 ARG 24 HG3 -0.04 0.05 0.02 -0.04 1.67 1.66 2ytdA17 ARG 24 HD2 0.06 -0.15 0.12 -0.04 3.22 3.21 2ytdA17 ARG 24 HD3 0.20 0.12 0.06 -0.04 3.22 3.55 2ytdA17 HIS 25 H -0.26 0.21 0.15 -0.55 8.41 7.97 2ytdA17 HIS 25 HA -1.19 0.14 0.46 -0.75 4.63 3.29 2ytdA17 HIS 25 HB2 -0.36 0.11 0.09 -0.04 3.26 3.05 2ytdA17 HIS 25 HB3 -0.21 -0.02 0.16 -0.04 3.20 3.10 2ytdA17 HIS 25 HD2 0.04 0.06 -0.02 -0.04 6.97 7.00 2ytdA17 HIS 25 HE1 -0.05 0.05 -0.08 -0.04 7.75 7.63 2ytdA17 THR 26 H -0.07 0.12 0.00 -0.55 8.28 7.78 2ytdA17 THR 26 HA -0.06 0.09 0.32 -0.75 4.39 3.99 2ytdA17 THR 26 HB -0.09 0.10 -0.00 -0.04 4.32 4.28 2ytdA17 THR 26 HG23 -0.02 0.02 0.06 -0.04 1.22 1.25 2ytdA17 HIS 27 H -0.25 0.01 -0.56 -0.55 8.41 7.07 2ytdA17 HIS 27 HA -0.23 0.11 0.34 -0.75 4.63 4.09 2ytdA17 HIS 27 HB2 -0.06 0.02 0.04 -0.04 3.26 3.21 2ytdA17 HIS 27 HB3 -0.12 0.07 -0.07 -0.04 3.20 3.03 2ytdA17 HIS 27 HD2 -0.05 0.04 -0.08 -0.04 6.97 6.84 2ytdA17 HIS 27 HE1 0.04 0.04 0.01 -0.04 7.75 7.80 2ytdA17 LEU 28 H -0.42 0.27 -0.11 -0.55 8.37 7.55 2ytdA17 LEU 28 HA -1.34 0.01 0.29 -0.75 4.35 2.55 2ytdA17 LEU 28 HB2 0.01 0.00 0.05 -0.04 1.64 1.66 2ytdA17 LEU 28 HB3 -0.44 0.09 0.21 -0.04 1.64 1.45 2ytdA17 LEU 28 HG -0.12 0.03 -0.39 -0.04 1.64 1.11 2ytdA17 LEU 28 HD13 0.23 -0.02 -0.15 -0.04 0.93 0.95 2ytdA17 LEU 28 HD23 0.11 0.00 -0.06 -0.04 0.89 0.90 2ytdA17 ASN 29 H -0.57 0.62 -0.14 -0.55 8.53 7.89 2ytdA17 ASN 29 HA -0.18 0.02 0.40 -0.75 4.76 4.24 2ytdA17 ASN 29 HB2 -0.74 -0.01 0.02 -0.04 2.88 2.12 2ytdA17 ASN 29 HB3 -0.22 0.03 0.08 -0.04 2.79 2.63 2ytdA17 ASN 29 HD21 0.08 -0.02 -0.04 -0.04 7.03 7.01 2ytdA17 ASN 29 HD22 0.05 0.02 -0.05 -0.04 7.74 7.72 2ytdA17 GLU 30 H -0.20 0.57 0.02 -0.55 8.60 8.44 2ytdA17 GLU 30 HA -0.08 -0.01 0.32 -0.75 4.29 3.76 2ytdA17 GLU 30 HB2 -0.08 0.11 0.15 -0.04 2.09 2.22 2ytdA17 GLU 30 HB3 -0.05 -0.04 0.05 -0.04 1.99 1.92 2ytdA17 GLU 30 HG2 -0.04 -0.03 0.07 -0.04 2.34 2.29 2ytdA17 GLU 30 HG3 -0.07 0.07 0.12 -0.04 2.34 2.42 2ytdA17 HIS 31 H -0.20 0.21 -1.14 -0.55 8.41 6.74 2ytdA17 HIS 31 HA -0.13 0.07 0.68 -0.75 4.63 4.50 2ytdA17 HIS 31 HB2 -0.26 -0.05 0.01 -0.04 3.26 2.92 2ytdA17 HIS 31 HB3 -0.63 0.20 0.19 -0.04 3.20 2.92 2ytdA17 HIS 31 HD2 0.12 0.02 -0.03 -0.04 6.97 7.04 2ytdA17 HIS 31 HE1 0.30 -0.10 -0.07 -0.04 7.75 7.83 2ytdA17 ARG 32 H -0.03 0.68 0.28 -0.55 8.46 8.83 2ytdA17 ARG 32 HA -0.04 -0.07 0.35 -0.75 4.34 3.83 2ytdA17 ARG 32 HB2 -0.03 0.17 0.19 -0.04 1.90 2.19 2ytdA17 ARG 32 HB3 0.04 -0.04 0.04 -0.04 1.80 1.80 2ytdA17 ARG 32 HG2 0.17 -0.10 0.08 -0.04 1.67 1.77 2ytdA17 ARG 32 HG3 0.15 0.09 0.10 -0.04 1.67 1.98 2ytdA17 ARG 32 HD2 -0.03 -0.02 -0.11 -0.04 3.22 3.01 2ytdA17 ARG 32 HD3 0.03 0.03 -0.00 -0.04 3.22 3.23 2ytdA17 ARG 33 H -0.15 0.26 -1.02 -0.55 8.46 7.00 2ytdA17 ARG 33 HA -0.07 -0.00 0.32 -0.75 4.34 3.82 2ytdA17 ARG 33 HB2 -0.12 0.21 0.04 -0.04 1.90 1.99 2ytdA17 ARG 33 HB3 -0.08 -0.01 -0.07 -0.04 1.80 1.61 2ytdA17 ARG 33 HG2 -0.05 -0.01 -0.00 -0.04 1.67 1.56 2ytdA17 ARG 33 HG3 -0.05 -0.04 -0.01 -0.04 1.67 1.53 2ytdA17 ARG 33 HD2 -0.10 0.10 -0.22 -0.04 3.22 2.96 2ytdA17 ARG 33 HD3 -0.06 -0.13 -0.17 -0.04 3.22 2.81 2ytdA17 ILE 34 H -0.32 0.68 -0.03 -0.55 8.25 8.03 2ytdA17 ILE 34 HA -0.15 0.00 0.29 -0.75 4.18 3.57 2ytdA17 ILE 34 HB -0.23 -0.04 0.08 -0.04 1.89 1.67 2ytdA17 ILE 34 HG12 -1.13 0.20 -0.09 -0.04 1.49 0.43 2ytdA17 ILE 34 HG13 -1.20 0.04 -0.34 -0.04 1.21 -0.33 2ytdA17 ILE 34 HG23 -0.21 0.04 0.11 -0.04 0.93 0.83 2ytdA17 ILE 34 HD13 -0.36 -0.03 -0.09 -0.04 0.88 0.36 2ytdA17 HIS 35 H -0.29 0.46 -0.86 -0.55 8.41 7.17 2ytdA17 HIS 35 HA -0.09 0.10 0.73 -0.75 4.63 4.62 2ytdA17 HIS 35 HB2 -0.07 0.18 0.14 -0.04 3.26 3.47 2ytdA17 HIS 35 HB3 -0.06 -0.05 0.06 -0.04 3.20 3.10 2ytdA17 HIS 35 HD2 -0.04 0.08 -0.10 -0.04 6.97 6.86 2ytdA17 HIS 35 HE1 0.24 -0.16 -0.07 -0.04 7.75 7.71 2ytdA17 THR 36 H -0.03 0.34 0.09 -0.55 8.28 8.13 2ytdA17 THR 36 HA -0.03 0.08 0.58 -0.75 4.39 4.27 2ytdA17 THR 36 HB -0.01 -0.04 0.15 -0.04 4.32 4.38 2ytdA17 THR 36 HG23 0.00 -0.03 -0.05 -0.04 1.22 1.10 2ytdA17 GLY 37 H -0.05 0.28 -0.82 -0.55 8.43 7.30 2ytdA17 GLY 37 HA2 0.01 0.09 0.56 -0.51 4.01 4.15 2ytdA17 GLY 37 HA3 0.02 0.00 0.25 -0.51 4.01 3.77 2ytdA17 TYR 38 H -0.08 0.18 0.10 -0.55 8.29 7.95 2ytdA17 TYR 38 HA 0.00 0.19 0.92 -0.75 4.56 4.92 2ytdA17 TYR 38 HB2 0.00 0.04 0.03 -0.04 3.06 3.09 2ytdA17 TYR 38 HB3 -0.00 -0.03 -0.06 -0.04 2.98 2.85 2ytdA17 TYR 38 HD2 0.00 0.04 -0.28 -0.04 7.15 6.88 2ytdA17 TYR 38 HE2 0.01 -0.01 -0.08 -0.04 6.85 6.72 2ytdA17 ARG 39 H 0.13 0.20 0.10 -0.55 8.46 8.34 2ytdA17 ARG 39 HA -0.11 0.25 0.94 -0.75 4.34 4.67 2ytdA17 ARG 39 HB2 0.02 0.02 0.00 -0.04 1.90 1.90 2ytdA17 ARG 39 HB3 0.01 -0.16 -0.05 -0.04 1.80 1.56 2ytdA17 ARG 39 HG2 -0.05 0.05 -0.38 -0.04 1.67 1.25 2ytdA17 ARG 39 HG3 -0.01 -0.03 -0.07 -0.04 1.67 1.51 2ytdA17 ARG 39 HD2 -0.07 0.06 0.10 -0.04 3.22 3.27 2ytdA17 ARG 39 HD3 -0.06 0.05 -0.02 -0.04 3.22 3.15 2ytdA17 PRO 40 HA 0.13 0.12 0.43 -0.51 4.44 4.61 2ytdA17 PRO 40 HB2 0.05 0.05 -0.00 -0.04 2.28 2.33 2ytdA17 PRO 40 HB3 0.10 0.05 0.10 -0.04 2.02 2.22 2ytdA17 PRO 40 HG2 0.01 -0.12 0.16 -0.04 2.03 2.05 2ytdA17 PRO 40 HG3 0.01 0.09 0.11 -0.04 2.03 2.20 2ytdA17 PRO 40 HD2 -0.02 0.05 0.24 -0.04 3.68 3.91 2ytdA17 PRO 40 HD3 -0.06 0.24 0.20 -0.04 3.65 3.99 2ytdA17 SER 41 H 0.02 0.03 -0.00 -0.55 8.46 7.96 2ytdA17 SER 41 HA 0.02 0.21 0.69 -0.75 4.49 4.66 2ytdA17 SER 41 HB2 0.01 -0.11 0.15 -0.04 3.95 3.96 2ytdA17 SER 41 HB3 0.01 0.06 -0.07 -0.04 3.93 3.88 2ytdA17 GLY 42 H 0.01 0.00 0.03 -0.55 8.43 7.92 2ytdA17 GLY 42 HA2 0.01 -0.02 0.35 -0.51 4.01 3.84 2ytdA17 GLY 42 HA3 0.02 0.17 0.46 -0.51 4.01 4.15 2ytdA17 PRO 43 HA 0.01 0.18 0.28 -0.51 4.44 4.40 2ytdA17 PRO 43 HB2 0.00 0.05 -0.05 -0.04 2.28 2.25 2ytdA17 PRO 43 HB3 0.00 0.03 0.04 -0.04 2.02 2.04 2ytdA17 PRO 43 HG2 0.00 0.05 -0.03 -0.04 2.03 2.02 2ytdA17 PRO 43 HG3 0.00 0.04 0.03 -0.04 2.03 2.06 2ytdA17 PRO 43 HD2 0.00 0.09 0.19 -0.04 3.68 3.92 2ytdA17 PRO 43 HD3 0.00 0.04 0.14 -0.04 3.65 3.79 2ytdA17 SER 44 H 0.01 -0.02 -0.58 -0.55 8.46 7.32 2ytdA17 SER 44 HA 0.00 -0.00 0.26 -0.75 4.49 4.00 2ytdA17 SER 44 HB2 0.01 0.01 0.04 -0.04 3.95 3.96 2ytdA17 SER 44 HB3 0.01 0.01 -0.03 -0.04 3.93 3.88 2ytdA17 SER 45 H 0.01 0.16 -0.19 -0.55 8.46 7.90 2ytdA17 SER 45 HA 0.00 0.05 0.72 -0.75 4.49 4.50 2ytdA17 SER 45 HB2 0.00 -0.02 0.03 -0.04 3.95 3.92 2ytdA17 SER 45 HB3 0.01 -0.04 0.05 -0.04 3.93 3.91 2ytdA17 GLY 46 H 0.00 0.12 0.10 -0.55 8.43 8.10 2ytdA17 GLY 46 HA2 0.00 -0.01 0.17 -0.51 4.01 3.66 2ytdA17 GLY 46 HA3 0.00 0.27 0.75 -0.51 4.01 4.52