============================================================================= 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 -10.145 2.022 -2.125 -99.200 -91.000 PHE 22 1.000 -4.016 3.521 3.752 -99.200 -91.000 HIS 23 0.900 -11.920 4.307 5.845 -99.200 -91.000 HIS 25 0.900 -8.618 5.721 -4.936 -99.200 -91.000 HIS 27 0.900 -8.390 7.803 5.612 -99.200 -91.000 HIS 31 0.900 1.012 4.755 3.859 -99.200 -91.000 HIS 35 0.900 5.359 3.655 0.939 -99.200 -91.000 TYR 38 0.840 14.077 8.002 -5.411 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytdA16 GLY 1 HA2 -0.00 -0.01 0.16 -0.51 4.01 3.65 2ytdA16 GLY 1 HA3 -0.00 -0.03 0.21 -0.51 4.01 3.68 2ytdA16 SER 2 H -0.00 0.19 0.02 -0.55 8.46 8.12 2ytdA16 SER 2 HA -0.00 0.13 0.54 -0.75 4.49 4.41 2ytdA16 SER 2 HB2 -0.00 0.02 0.16 -0.04 3.95 4.09 2ytdA16 SER 2 HB3 -0.00 0.02 0.09 -0.04 3.93 4.00 2ytdA16 SER 3 H -0.00 0.33 -0.65 -0.55 8.46 7.59 2ytdA16 SER 3 HA -0.00 0.25 0.87 -0.75 4.49 4.85 2ytdA16 SER 3 HB2 -0.00 -0.08 -0.03 -0.04 3.95 3.80 2ytdA16 SER 3 HB3 -0.00 0.03 -0.12 -0.04 3.93 3.79 2ytdA16 GLY 4 H -0.00 0.09 0.09 -0.55 8.43 8.06 2ytdA16 GLY 4 HA2 -0.00 0.01 0.35 -0.51 4.01 3.85 2ytdA16 GLY 4 HA3 -0.00 0.17 0.54 -0.51 4.01 4.21 2ytdA16 SER 5 H -0.00 0.05 -0.05 -0.55 8.46 7.92 2ytdA16 SER 5 HA -0.00 0.28 0.77 -0.75 4.49 4.79 2ytdA16 SER 5 HB2 -0.00 0.10 -0.23 -0.04 3.95 3.78 2ytdA16 SER 5 HB3 -0.00 -0.05 0.02 -0.04 3.93 3.86 2ytdA16 SER 6 H 0.00 0.13 -0.17 -0.55 8.46 7.88 2ytdA16 SER 6 HA 0.00 -0.03 0.32 -0.75 4.49 4.03 2ytdA16 SER 6 HB2 0.00 0.01 0.09 -0.04 3.95 4.01 2ytdA16 SER 6 HB3 0.01 0.02 0.11 -0.04 3.93 4.03 2ytdA16 GLY 7 H 0.00 0.04 0.10 -0.55 8.43 8.03 2ytdA16 GLY 7 HA2 0.01 0.09 0.54 -0.51 4.01 4.14 2ytdA16 GLY 7 HA3 0.00 0.04 0.42 -0.51 4.01 3.96 2ytdA16 SER 8 H -0.00 0.20 0.15 -0.55 8.46 8.26 2ytdA16 SER 8 HA -0.00 0.01 0.42 -0.75 4.49 4.17 2ytdA16 SER 8 HB2 -0.01 0.03 0.16 -0.04 3.95 4.09 2ytdA16 SER 8 HB3 -0.02 0.05 -0.01 -0.04 3.93 3.91 2ytdA16 GLY 9 H -0.01 0.11 0.11 -0.55 8.43 8.09 2ytdA16 GLY 9 HA2 -0.03 -0.00 0.33 -0.51 4.01 3.80 2ytdA16 GLY 9 HA3 -0.02 0.18 0.50 -0.51 4.01 4.16 2ytdA16 GLU 10 H 0.00 0.35 -0.87 -0.55 8.60 7.54 2ytdA16 GLU 10 HA 0.00 0.05 0.26 -0.75 4.29 3.85 2ytdA16 GLU 10 HB2 0.01 -0.14 -0.00 -0.04 2.09 1.91 2ytdA16 GLU 10 HB3 0.02 0.10 -0.08 -0.04 1.99 1.98 2ytdA16 GLU 10 HG2 0.01 -0.09 -0.01 -0.04 2.34 2.20 2ytdA16 GLU 10 HG3 0.01 0.05 -0.05 -0.04 2.34 2.31 2ytdA16 LYS 11 H 0.04 0.01 -0.57 -0.55 8.42 7.34 2ytdA16 LYS 11 HA 0.09 0.05 0.30 -0.75 4.32 4.01 2ytdA16 LYS 11 HB2 0.11 -0.10 -0.06 -0.04 1.87 1.77 2ytdA16 LYS 11 HB3 0.32 -0.05 -0.01 -0.04 1.79 2.02 2ytdA16 LYS 11 HG2 0.14 0.01 -0.02 -0.04 1.46 1.56 2ytdA16 LYS 11 HG3 0.14 0.04 0.04 -0.04 1.46 1.64 2ytdA16 LYS 11 HD2 0.05 0.18 -0.02 -0.04 1.69 1.86 2ytdA16 LYS 11 HD3 0.05 -0.20 -0.06 -0.04 1.68 1.43 2ytdA16 LYS 11 HE2 0.07 0.04 -0.04 -0.04 2.99 3.01 2ytdA16 LYS 11 HE3 0.03 -0.01 -0.17 -0.04 2.99 2.80 2ytdA16 PRO 12 HA -0.11 0.17 0.49 -0.51 4.44 4.48 2ytdA16 PRO 12 HB2 -0.43 0.01 0.10 -0.04 2.28 1.91 2ytdA16 PRO 12 HB3 -0.16 0.05 0.16 -0.04 2.02 2.02 2ytdA16 PRO 12 HG2 -0.93 0.01 0.01 -0.04 2.03 1.07 2ytdA16 PRO 12 HG3 -0.15 0.03 0.08 -0.04 2.03 1.95 2ytdA16 PRO 12 HD2 0.21 0.06 0.21 -0.04 3.68 4.12 2ytdA16 PRO 12 HD3 0.02 0.15 0.17 -0.04 3.65 3.95 2ytdA16 TYR 13 H 0.17 0.05 -0.76 -0.55 8.29 7.19 2ytdA16 TYR 13 HA -0.04 0.21 0.74 -0.75 4.56 4.71 2ytdA16 TYR 13 HB2 0.09 0.17 0.09 -0.04 3.06 3.37 2ytdA16 TYR 13 HB3 0.01 -0.08 0.08 -0.04 2.98 2.94 2ytdA16 TYR 13 HD2 -0.30 -0.00 -0.04 -0.04 7.15 6.76 2ytdA16 TYR 13 HE2 -0.07 -0.02 -0.00 -0.04 6.85 6.72 2ytdA16 LYS 14 H 0.04 0.26 -0.48 -0.55 8.42 7.69 2ytdA16 LYS 14 HA 0.04 0.03 0.81 -0.75 4.32 4.45 2ytdA16 LYS 14 HB2 0.02 0.35 0.11 -0.04 1.87 2.31 2ytdA16 LYS 14 HB3 0.02 -0.06 0.05 -0.04 1.79 1.75 2ytdA16 LYS 14 HG2 -0.00 0.08 -0.08 -0.04 1.46 1.42 2ytdA16 LYS 14 HG3 -0.02 -0.08 -0.00 -0.04 1.46 1.31 2ytdA16 LYS 14 HD2 -0.00 0.06 -0.09 -0.04 1.69 1.62 2ytdA16 LYS 14 HD3 0.00 -0.06 -0.17 -0.04 1.68 1.42 2ytdA16 LYS 14 HE2 -0.01 -0.03 -0.12 -0.04 2.99 2.79 2ytdA16 LYS 14 HE3 -0.02 -0.05 -0.11 -0.04 2.99 2.78 2ytdA16 CYS 15 H 0.08 0.57 0.26 -0.55 8.50 8.86 2ytdA16 CYS 15 HA 0.18 0.11 0.49 -0.75 4.58 4.61 2ytdA16 CYS 15 HB2 0.46 0.13 0.09 -0.04 2.97 3.61 2ytdA16 CYS 15 HB3 0.16 -0.15 0.32 -0.04 2.97 3.25 2ytdA16 SER 16 H 0.06 0.27 0.20 -0.55 8.46 8.45 2ytdA16 SER 16 HA 0.02 0.15 0.56 -0.75 4.49 4.47 2ytdA16 SER 16 HB2 0.02 0.01 0.16 -0.04 3.95 4.10 2ytdA16 SER 16 HB3 0.00 0.01 0.22 -0.04 3.93 4.12 2ytdA16 GLU 17 H 0.03 -0.05 -0.72 -0.55 8.60 7.32 2ytdA16 GLU 17 HA -0.11 0.27 0.91 -0.75 4.29 4.60 2ytdA16 GLU 17 HB2 -0.58 -0.09 -0.02 -0.04 2.09 1.36 2ytdA16 GLU 17 HB3 -0.78 0.09 0.01 -0.04 1.99 1.26 2ytdA16 GLU 17 HG2 -0.27 0.06 -0.06 -0.04 2.34 2.03 2ytdA16 GLU 17 HG3 -0.13 0.14 -0.19 -0.04 2.34 2.11 2ytdA16 CYS 18 H 0.10 -0.21 0.10 -0.55 8.50 7.95 2ytdA16 CYS 18 HA 0.07 0.27 0.87 -0.75 4.58 5.03 2ytdA16 CYS 18 HB2 0.16 0.05 0.00 -0.04 2.97 3.14 2ytdA16 CYS 18 HB3 0.34 0.06 -0.14 -0.04 2.97 3.19 2ytdA16 GLY 19 H 0.10 -0.16 0.24 -0.55 8.43 8.07 2ytdA16 GLY 19 HA2 0.01 0.11 0.35 -0.51 4.01 3.97 2ytdA16 GLY 19 HA3 0.01 0.24 0.99 -0.51 4.01 4.74 2ytdA16 LYS 20 H 0.01 0.10 0.35 -0.55 8.42 8.33 2ytdA16 LYS 20 HA -0.20 0.27 0.99 -0.75 4.32 4.62 2ytdA16 LYS 20 HB2 -0.16 -0.02 0.00 -0.04 1.87 1.65 2ytdA16 LYS 20 HB3 -0.32 -0.03 0.04 -0.04 1.79 1.45 2ytdA16 LYS 20 HG2 -0.96 0.04 0.09 -0.04 1.46 0.58 2ytdA16 LYS 20 HG3 -0.31 0.06 0.15 -0.04 1.46 1.31 2ytdA16 LYS 20 HD2 -0.21 0.02 -0.03 -0.04 1.69 1.44 2ytdA16 LYS 20 HD3 -0.75 -0.01 -0.01 -0.04 1.68 0.86 2ytdA16 LYS 20 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 2ytdA16 LYS 20 HE3 -0.06 0.00 0.03 -0.04 2.99 2.92 2ytdA16 ALA 21 H -0.63 0.26 0.24 -0.55 8.40 7.72 2ytdA16 ALA 21 HA -0.25 0.22 0.82 -0.75 4.34 4.38 2ytdA16 ALA 21 HB3 -0.12 0.03 -0.00 -0.04 1.41 1.28 2ytdA16 PHE 22 H 0.07 0.37 0.09 -0.55 8.34 8.31 2ytdA16 PHE 22 HA 0.09 0.12 0.80 -0.75 4.62 4.87 2ytdA16 PHE 22 HB2 -0.03 0.10 0.00 -0.04 3.15 3.18 2ytdA16 PHE 22 HB3 0.03 -0.12 0.09 -0.04 3.06 3.02 2ytdA16 PHE 22 HD2 0.06 0.14 -0.02 -0.04 7.28 7.42 2ytdA16 PHE 22 HE2 -0.06 0.01 -0.06 -0.04 7.38 7.23 2ytdA16 PHE 22 HZ -0.78 -0.00 -0.05 -0.04 7.32 6.45 2ytdA16 HIS 23 H 0.26 0.14 0.16 -0.55 8.41 8.43 2ytdA16 HIS 23 HA -0.05 0.14 0.58 -0.75 4.63 4.55 2ytdA16 HIS 23 HB2 -0.07 0.05 0.06 -0.04 3.26 3.26 2ytdA16 HIS 23 HB3 -0.02 0.02 0.09 -0.04 3.20 3.24 2ytdA16 HIS 23 HD2 -0.12 0.03 -0.09 -0.04 6.97 6.75 2ytdA16 HIS 23 HE1 0.02 0.05 0.05 -0.04 7.75 7.83 2ytdA16 ARG 24 H -0.94 0.00 0.04 -0.55 8.46 7.01 2ytdA16 ARG 24 HA -0.49 0.27 0.86 -0.75 4.34 4.22 2ytdA16 ARG 24 HB2 -1.04 -0.01 0.11 -0.04 1.90 0.93 2ytdA16 ARG 24 HB3 -0.39 -0.12 0.03 -0.04 1.80 1.28 2ytdA16 ARG 24 HG2 -0.24 0.10 0.01 -0.04 1.67 1.51 2ytdA16 ARG 24 HG3 -0.45 0.02 -0.04 -0.04 1.67 1.17 2ytdA16 ARG 24 HD2 -0.16 -0.03 0.04 -0.04 3.22 3.03 2ytdA16 ARG 24 HD3 -0.09 0.08 0.01 -0.04 3.22 3.17 2ytdA16 HIS 25 H -0.23 0.22 0.15 -0.55 8.41 8.01 2ytdA16 HIS 25 HA -0.01 0.16 0.41 -0.75 4.63 4.43 2ytdA16 HIS 25 HB2 0.11 0.06 0.14 -0.04 3.26 3.53 2ytdA16 HIS 25 HB3 0.02 -0.00 0.06 -0.04 3.20 3.24 2ytdA16 HIS 25 HD2 0.09 -0.11 -0.06 -0.04 6.97 6.86 2ytdA16 HIS 25 HE1 0.05 0.05 -0.01 -0.04 7.75 7.79 2ytdA16 THR 26 H -0.02 0.11 -0.04 -0.55 8.28 7.78 2ytdA16 THR 26 HA 0.02 0.11 0.34 -0.75 4.39 4.11 2ytdA16 THR 26 HB -0.01 0.05 0.10 -0.04 4.32 4.41 2ytdA16 THR 26 HG23 -0.03 -0.04 -0.04 -0.04 1.22 1.07 2ytdA16 HIS 27 H -0.06 0.02 -0.50 -0.55 8.41 7.32 2ytdA16 HIS 27 HA -0.21 0.08 0.36 -0.75 4.63 4.11 2ytdA16 HIS 27 HB2 -0.23 0.08 0.10 -0.04 3.26 3.17 2ytdA16 HIS 27 HB3 -0.24 0.06 -0.04 -0.04 3.20 2.94 2ytdA16 HIS 27 HD2 -0.09 -0.04 -0.10 -0.04 6.97 6.70 2ytdA16 HIS 27 HE1 0.18 0.04 0.03 -0.04 7.75 7.96 2ytdA16 LEU 28 H -0.19 0.32 -0.16 -0.55 8.37 7.80 2ytdA16 LEU 28 HA -1.13 0.01 0.33 -0.75 4.35 2.81 2ytdA16 LEU 28 HB2 0.22 0.06 0.12 -0.04 1.64 2.00 2ytdA16 LEU 28 HB3 0.06 0.12 0.19 -0.04 1.64 1.97 2ytdA16 LEU 28 HG 0.10 -0.01 -0.32 -0.04 1.64 1.37 2ytdA16 LEU 28 HD13 0.36 -0.02 -0.18 -0.04 0.93 1.05 2ytdA16 LEU 28 HD23 0.08 -0.02 -0.07 -0.04 0.89 0.84 2ytdA16 ASN 29 H 0.02 0.48 -0.15 -0.55 8.53 8.33 2ytdA16 ASN 29 HA 0.04 0.04 0.38 -0.75 4.76 4.46 2ytdA16 ASN 29 HB2 0.11 0.00 0.06 -0.04 2.88 3.01 2ytdA16 ASN 29 HB3 0.02 0.04 0.10 -0.04 2.79 2.90 2ytdA16 ASN 29 HD21 0.01 -0.04 -0.04 -0.04 7.03 6.92 2ytdA16 ASN 29 HD22 0.01 0.02 -0.05 -0.04 7.74 7.68 2ytdA16 GLU 30 H -0.06 0.63 -0.02 -0.55 8.60 8.60 2ytdA16 GLU 30 HA -0.04 0.00 0.34 -0.75 4.29 3.83 2ytdA16 GLU 30 HB2 -0.13 0.08 0.17 -0.04 2.09 2.16 2ytdA16 GLU 30 HB3 -0.08 -0.03 0.02 -0.04 1.99 1.85 2ytdA16 GLU 30 HG2 -0.03 0.14 0.11 -0.04 2.34 2.53 2ytdA16 GLU 30 HG3 -0.03 -0.11 -0.05 -0.04 2.34 2.11 2ytdA16 HIS 31 H -0.16 0.47 -0.44 -0.55 8.41 7.73 2ytdA16 HIS 31 HA -0.09 0.03 0.50 -0.75 4.63 4.32 2ytdA16 HIS 31 HB2 -0.16 -0.03 0.08 -0.04 3.26 3.10 2ytdA16 HIS 31 HB3 -0.33 0.17 0.18 -0.04 3.20 3.19 2ytdA16 HIS 31 HD2 0.30 0.00 -0.06 -0.04 6.97 7.16 2ytdA16 HIS 31 HE1 0.01 0.03 -0.06 -0.04 7.75 7.68 2ytdA16 ARG 32 H 0.04 0.60 0.10 -0.55 8.46 8.65 2ytdA16 ARG 32 HA 0.05 -0.07 0.33 -0.75 4.34 3.90 2ytdA16 ARG 32 HB2 0.04 0.17 0.16 -0.04 1.90 2.24 2ytdA16 ARG 32 HB3 0.08 -0.04 0.03 -0.04 1.80 1.82 2ytdA16 ARG 32 HG2 0.16 -0.06 0.02 -0.04 1.67 1.75 2ytdA16 ARG 32 HG3 0.23 0.01 0.09 -0.04 1.67 1.96 2ytdA16 ARG 32 HD2 0.09 0.02 -0.34 -0.04 3.22 2.95 2ytdA16 ARG 32 HD3 0.09 -0.01 -0.05 -0.04 3.22 3.21 2ytdA16 ARG 33 H -0.08 0.29 -1.09 -0.55 8.46 7.03 2ytdA16 ARG 33 HA -0.03 -0.02 0.36 -0.75 4.34 3.89 2ytdA16 ARG 33 HB2 -0.07 0.18 0.18 -0.04 1.90 2.15 2ytdA16 ARG 33 HB3 -0.04 -0.07 0.05 -0.04 1.80 1.70 2ytdA16 ARG 33 HG2 -0.02 -0.10 0.00 -0.04 1.67 1.51 2ytdA16 ARG 33 HG3 -0.04 0.13 0.03 -0.04 1.67 1.75 2ytdA16 ARG 33 HD2 -0.03 -0.15 0.04 -0.04 3.22 3.04 2ytdA16 ARG 33 HD3 -0.04 0.11 0.14 -0.04 3.22 3.39 2ytdA16 ILE 34 H -0.24 0.67 -0.01 -0.55 8.25 8.12 2ytdA16 ILE 34 HA -0.10 0.06 0.44 -0.75 4.18 3.82 2ytdA16 ILE 34 HB -0.18 -0.05 0.09 -0.04 1.89 1.71 2ytdA16 ILE 34 HG12 -0.76 0.19 0.05 -0.04 1.49 0.94 2ytdA16 ILE 34 HG13 -0.84 0.03 -0.28 -0.04 1.21 0.08 2ytdA16 ILE 34 HG23 -0.13 -0.02 0.09 -0.04 0.93 0.84 2ytdA16 ILE 34 HD13 -0.35 -0.04 -0.07 -0.04 0.88 0.38 2ytdA16 HIS 35 H -0.15 0.35 -0.50 -0.55 8.41 7.56 2ytdA16 HIS 35 HA -0.02 0.06 0.63 -0.75 4.63 4.55 2ytdA16 HIS 35 HB2 -0.04 0.14 0.18 -0.04 3.26 3.50 2ytdA16 HIS 35 HB3 0.01 -0.05 0.01 -0.04 3.20 3.12 2ytdA16 HIS 35 HD2 0.03 -0.05 -0.05 -0.04 6.97 6.85 2ytdA16 HIS 35 HE1 0.06 0.03 -0.16 -0.04 7.75 7.64 2ytdA16 THR 36 H 0.04 0.39 -0.00 -0.55 8.28 8.16 2ytdA16 THR 36 HA 0.09 0.06 0.74 -0.75 4.39 4.53 2ytdA16 THR 36 HB 0.04 -0.05 0.01 -0.04 4.32 4.28 2ytdA16 THR 36 HG23 0.01 0.03 -0.00 -0.04 1.22 1.22 2ytdA16 GLY 37 H 0.10 0.19 0.02 -0.55 8.43 8.18 2ytdA16 GLY 37 HA2 0.05 0.05 0.42 -0.51 4.01 4.02 2ytdA16 GLY 37 HA3 0.10 0.02 0.35 -0.51 4.01 3.97 2ytdA16 TYR 38 H 0.36 0.12 0.09 -0.55 8.29 8.31 2ytdA16 TYR 38 HA 0.00 0.05 0.45 -0.75 4.56 4.31 2ytdA16 TYR 38 HB2 0.00 0.00 0.11 -0.04 3.06 3.14 2ytdA16 TYR 38 HB3 0.00 -0.01 0.12 -0.04 2.98 3.05 2ytdA16 TYR 38 HD2 0.01 -0.04 -0.00 -0.04 7.15 7.08 2ytdA16 TYR 38 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.76 2ytdA16 ARG 39 H -0.05 0.08 0.17 -0.55 8.46 8.10 2ytdA16 ARG 39 HA -0.28 0.22 0.80 -0.75 4.34 4.33 2ytdA16 ARG 39 HB2 -0.07 -0.08 0.09 -0.04 1.90 1.80 2ytdA16 ARG 39 HB3 -0.10 0.12 -0.02 -0.04 1.80 1.76 2ytdA16 ARG 39 HG2 -0.07 0.04 -0.00 -0.04 1.67 1.59 2ytdA16 ARG 39 HG3 -0.05 0.02 -0.07 -0.04 1.67 1.52 2ytdA16 ARG 39 HD2 -0.04 0.02 -0.01 -0.04 3.22 3.15 2ytdA16 ARG 39 HD3 -0.03 -0.01 -0.01 -0.04 3.22 3.13 2ytdA16 PRO 40 HA -0.23 0.00 0.39 -0.51 4.44 4.09 2ytdA16 PRO 40 HB2 -0.08 0.02 -0.20 -0.04 2.28 1.98 2ytdA16 PRO 40 HB3 -0.14 0.02 0.01 -0.04 2.02 1.87 2ytdA16 PRO 40 HG2 -0.09 0.05 0.03 -0.04 2.03 1.98 2ytdA16 PRO 40 HG3 -0.10 0.08 0.03 -0.04 2.03 1.99 2ytdA16 PRO 40 HD2 -0.15 0.07 0.19 -0.04 3.68 3.75 2ytdA16 PRO 40 HD3 -0.27 0.19 0.18 -0.04 3.65 3.72 2ytdA16 SER 41 H -0.02 0.11 0.14 -0.55 8.46 8.15 2ytdA16 SER 41 HA -0.01 0.09 0.39 -0.75 4.49 4.21 2ytdA16 SER 41 HB2 0.01 0.00 0.05 -0.04 3.95 3.97 2ytdA16 SER 41 HB3 0.03 0.02 0.14 -0.04 3.93 4.07 2ytdA16 GLY 42 H -0.01 0.03 -0.23 -0.55 8.43 7.67 2ytdA16 GLY 42 HA2 -0.02 0.12 0.33 -0.51 4.01 3.94 2ytdA16 GLY 42 HA3 -0.01 0.03 0.31 -0.51 4.01 3.83 2ytdA16 PRO 43 HA -0.00 0.08 0.46 -0.51 4.44 4.47 2ytdA16 PRO 43 HB2 0.01 0.03 0.10 -0.04 2.28 2.38 2ytdA16 PRO 43 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 2ytdA16 PRO 43 HG2 0.02 0.01 0.16 -0.04 2.03 2.18 2ytdA16 PRO 43 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 2ytdA16 PRO 43 HD2 0.01 -0.08 0.13 -0.04 3.68 3.69 2ytdA16 PRO 43 HD3 0.00 0.16 0.09 -0.04 3.65 3.86 2ytdA16 SER 44 H -0.00 0.38 0.31 -0.55 8.46 8.60 2ytdA16 SER 44 HA 0.01 0.02 0.45 -0.75 4.49 4.21 2ytdA16 SER 44 HB2 -0.01 -0.07 0.11 -0.04 3.95 3.94 2ytdA16 SER 44 HB3 -0.01 0.05 -0.24 -0.04 3.93 3.70 2ytdA16 SER 45 H 0.00 0.09 0.13 -0.55 8.46 8.13 2ytdA16 SER 45 HA -0.00 -0.03 0.37 -0.75 4.49 4.07 2ytdA16 SER 45 HB2 -0.00 0.03 0.13 -0.04 3.95 4.06 2ytdA16 SER 45 HB3 -0.00 -0.01 -0.02 -0.04 3.93 3.86 2ytdA16 GLY 46 H -0.00 0.04 0.11 -0.55 8.43 8.03 2ytdA16 GLY 46 HA2 -0.01 0.15 0.22 -0.51 4.01 3.86 2ytdA16 GLY 46 HA3 -0.00 0.00 0.23 -0.51 4.01 3.73