============================================================================= 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 -10.398 1.971 -1.530 -99.200 -91.000 PHE 22 1.000 -4.061 3.393 3.739 -99.200 -91.000 HIS 23 0.900 -12.384 4.610 5.005 -99.200 -91.000 HIS 25 0.900 -9.353 4.973 -4.619 -99.200 -91.000 HIS 27 0.900 -8.472 7.550 5.478 -99.200 -91.000 HIS 31 0.900 0.590 4.658 3.523 -99.200 -91.000 HIS 35 0.900 5.373 3.693 0.763 -99.200 -91.000 TYR 38 0.840 12.440 17.067 -6.869 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytdA20 GLY 1 HA2 -0.00 -0.04 0.15 -0.51 4.01 3.62 2ytdA20 GLY 1 HA3 -0.00 -0.08 0.24 -0.51 4.01 3.66 2ytdA20 SER 2 H -0.00 0.23 0.17 -0.55 8.46 8.31 2ytdA20 SER 2 HA -0.00 0.09 0.48 -0.75 4.49 4.31 2ytdA20 SER 2 HB2 -0.00 -0.03 0.14 -0.04 3.95 4.02 2ytdA20 SER 2 HB3 -0.00 0.17 -0.21 -0.04 3.93 3.84 2ytdA20 SER 3 H -0.00 0.27 0.22 -0.55 8.46 8.40 2ytdA20 SER 3 HA -0.00 0.14 0.65 -0.75 4.49 4.52 2ytdA20 SER 3 HB2 -0.00 -0.02 -0.09 -0.04 3.95 3.80 2ytdA20 SER 3 HB3 -0.00 -0.02 0.05 -0.04 3.93 3.91 2ytdA20 GLY 4 H -0.00 0.28 0.21 -0.55 8.43 8.37 2ytdA20 GLY 4 HA2 -0.00 0.07 0.41 -0.51 4.01 3.98 2ytdA20 GLY 4 HA3 -0.00 0.08 0.34 -0.51 4.01 3.92 2ytdA20 SER 5 H -0.00 0.21 0.08 -0.55 8.46 8.20 2ytdA20 SER 5 HA -0.00 0.20 0.98 -0.75 4.49 4.91 2ytdA20 SER 5 HB2 -0.00 0.02 -0.03 -0.04 3.95 3.90 2ytdA20 SER 5 HB3 -0.00 0.00 0.20 -0.04 3.93 4.09 2ytdA20 SER 6 H 0.00 0.30 0.02 -0.55 8.46 8.24 2ytdA20 SER 6 HA 0.00 0.16 0.78 -0.75 4.49 4.67 2ytdA20 SER 6 HB2 0.00 0.09 -0.17 -0.04 3.95 3.84 2ytdA20 SER 6 HB3 0.00 -0.01 0.04 -0.04 3.93 3.92 2ytdA20 GLY 7 H 0.00 0.21 0.04 -0.55 8.43 8.14 2ytdA20 GLY 7 HA2 0.00 0.17 0.49 -0.51 4.01 4.16 2ytdA20 GLY 7 HA3 0.00 0.05 0.35 -0.51 4.01 3.90 2ytdA20 SER 8 H 0.00 0.27 -0.78 -0.55 8.46 7.40 2ytdA20 SER 8 HA 0.01 0.18 0.66 -0.75 4.49 4.59 2ytdA20 SER 8 HB2 0.00 -0.04 0.06 -0.04 3.95 3.93 2ytdA20 SER 8 HB3 0.00 0.03 -0.03 -0.04 3.93 3.90 2ytdA20 GLY 9 H 0.01 0.09 0.04 -0.55 8.43 8.02 2ytdA20 GLY 9 HA2 0.01 0.02 0.33 -0.51 4.01 3.87 2ytdA20 GLY 9 HA3 0.01 0.03 0.34 -0.51 4.01 3.87 2ytdA20 GLU 10 H 0.03 0.25 0.30 -0.55 8.60 8.64 2ytdA20 GLU 10 HA 0.02 0.11 0.91 -0.75 4.29 4.58 2ytdA20 GLU 10 HB2 0.04 0.10 0.18 -0.04 2.09 2.38 2ytdA20 GLU 10 HB3 0.05 -0.05 0.06 -0.04 1.99 2.00 2ytdA20 GLU 10 HG2 0.02 0.05 -0.42 -0.04 2.34 1.95 2ytdA20 GLU 10 HG3 0.02 -0.02 -0.03 -0.04 2.34 2.26 2ytdA20 LYS 11 H 0.03 0.20 -0.06 -0.55 8.42 8.04 2ytdA20 LYS 11 HA 0.19 0.30 0.90 -0.75 4.32 4.94 2ytdA20 LYS 11 HB2 0.03 -0.00 -0.02 -0.04 1.87 1.84 2ytdA20 LYS 11 HB3 0.07 -0.11 0.08 -0.04 1.79 1.79 2ytdA20 LYS 11 HG2 0.09 0.06 -0.27 -0.04 1.46 1.30 2ytdA20 LYS 11 HG3 0.08 0.12 -0.35 -0.04 1.46 1.28 2ytdA20 LYS 11 HD2 0.01 -0.01 -0.17 -0.04 1.69 1.47 2ytdA20 LYS 11 HD3 -0.02 -0.04 -0.15 -0.04 1.68 1.43 2ytdA20 LYS 11 HE2 0.03 0.01 -0.16 -0.04 2.99 2.82 2ytdA20 LYS 11 HE3 -0.01 0.00 -0.10 -0.04 2.99 2.84 2ytdA20 PRO 12 HA -0.09 0.11 0.45 -0.51 4.44 4.40 2ytdA20 PRO 12 HB2 -0.39 0.03 0.02 -0.04 2.28 1.90 2ytdA20 PRO 12 HB3 -0.16 0.04 0.09 -0.04 2.02 1.94 2ytdA20 PRO 12 HG2 -1.14 0.04 -0.01 -0.04 2.03 0.87 2ytdA20 PRO 12 HG3 -0.23 0.06 0.02 -0.04 2.03 1.83 2ytdA20 PRO 12 HD2 0.18 0.26 0.03 -0.04 3.68 4.11 2ytdA20 PRO 12 HD3 -0.00 0.05 -0.20 -0.04 3.65 3.46 2ytdA20 TYR 13 H 0.15 0.18 -0.47 -0.55 8.29 7.60 2ytdA20 TYR 13 HA 0.05 0.20 0.60 -0.75 4.56 4.65 2ytdA20 TYR 13 HB2 0.13 -0.06 -0.05 -0.04 3.06 3.05 2ytdA20 TYR 13 HB3 0.04 -0.04 0.01 -0.04 2.98 2.96 2ytdA20 TYR 13 HD2 -0.34 0.09 -0.08 -0.04 7.15 6.78 2ytdA20 TYR 13 HE2 -0.78 -0.00 0.04 -0.04 6.85 6.07 2ytdA20 LYS 14 H 0.07 0.26 -0.74 -0.55 8.42 7.46 2ytdA20 LYS 14 HA 0.09 -0.04 0.47 -0.75 4.32 4.08 2ytdA20 LYS 14 HB2 0.03 0.11 0.04 -0.04 1.87 2.02 2ytdA20 LYS 14 HB3 0.03 0.02 0.00 -0.04 1.79 1.81 2ytdA20 LYS 14 HG2 0.02 0.02 -0.16 -0.04 1.46 1.29 2ytdA20 LYS 14 HG3 0.04 0.03 -0.43 -0.04 1.46 1.06 2ytdA20 LYS 14 HD2 -0.02 -0.11 -0.24 -0.04 1.69 1.28 2ytdA20 LYS 14 HD3 -0.01 0.03 -0.08 -0.04 1.68 1.58 2ytdA20 LYS 14 HE2 0.00 0.05 -0.12 -0.04 2.99 2.87 2ytdA20 LYS 14 HE3 -0.02 0.01 -0.19 -0.04 2.99 2.75 2ytdA20 CYS 15 H 0.09 0.28 0.12 -0.55 8.50 8.43 2ytdA20 CYS 15 HA 0.16 0.17 0.77 -0.75 4.58 4.93 2ytdA20 CYS 15 HB2 0.40 0.17 0.19 -0.04 2.97 3.69 2ytdA20 CYS 15 HB3 0.17 -0.27 0.40 -0.04 2.97 3.22 2ytdA20 SER 16 H 0.05 0.28 0.10 -0.55 8.46 8.34 2ytdA20 SER 16 HA 0.02 0.17 0.58 -0.75 4.49 4.50 2ytdA20 SER 16 HB2 0.00 0.04 0.15 -0.04 3.95 4.10 2ytdA20 SER 16 HB3 0.02 0.03 0.01 -0.04 3.93 3.95 2ytdA20 GLU 17 H 0.01 -0.07 -0.69 -0.55 8.60 7.30 2ytdA20 GLU 17 HA -0.13 0.27 0.90 -0.75 4.29 4.59 2ytdA20 GLU 17 HB2 -0.77 -0.10 0.01 -0.04 2.09 1.19 2ytdA20 GLU 17 HB3 -0.97 0.09 -0.00 -0.04 1.99 1.07 2ytdA20 GLU 17 HG2 -0.39 0.07 -0.05 -0.04 2.34 1.93 2ytdA20 GLU 17 HG3 -0.18 0.15 -0.23 -0.04 2.34 2.03 2ytdA20 CYS 18 H 0.11 -0.18 0.07 -0.55 8.50 7.95 2ytdA20 CYS 18 HA 0.12 0.29 0.93 -0.75 4.58 5.16 2ytdA20 CYS 18 HB2 0.18 0.06 -0.04 -0.04 2.97 3.12 2ytdA20 CYS 18 HB3 0.40 0.07 -0.09 -0.04 2.97 3.31 2ytdA20 GLY 19 H 0.12 -0.15 0.20 -0.55 8.43 8.05 2ytdA20 GLY 19 HA2 0.02 0.10 0.33 -0.51 4.01 3.95 2ytdA20 GLY 19 HA3 0.02 0.26 0.97 -0.51 4.01 4.74 2ytdA20 LYS 20 H 0.02 0.06 0.27 -0.55 8.42 8.21 2ytdA20 LYS 20 HA -0.21 0.21 0.96 -0.75 4.32 4.53 2ytdA20 LYS 20 HB2 -0.23 -0.09 0.10 -0.04 1.87 1.60 2ytdA20 LYS 20 HB3 -0.70 0.06 -0.04 -0.04 1.79 1.07 2ytdA20 LYS 20 HG2 -0.18 0.04 0.01 -0.04 1.46 1.29 2ytdA20 LYS 20 HG3 -0.06 0.07 -0.37 -0.04 1.46 1.07 2ytdA20 LYS 20 HD2 0.15 -0.05 -0.08 -0.04 1.69 1.66 2ytdA20 LYS 20 HD3 -0.07 0.00 -0.05 -0.04 1.68 1.52 2ytdA20 LYS 20 HE2 0.04 0.03 -0.09 -0.04 2.99 2.93 2ytdA20 LYS 20 HE3 0.09 0.01 -0.05 -0.04 2.99 3.00 2ytdA20 ALA 21 H -0.30 0.21 0.14 -0.55 8.40 7.91 2ytdA20 ALA 21 HA -0.10 0.16 0.84 -0.75 4.34 4.48 2ytdA20 ALA 21 HB3 -0.05 0.03 -0.00 -0.04 1.41 1.34 2ytdA20 PHE 22 H 0.23 0.27 -0.00 -0.55 8.34 8.28 2ytdA20 PHE 22 HA 0.06 0.22 0.87 -0.75 4.62 5.02 2ytdA20 PHE 22 HB2 -0.04 0.05 -0.00 -0.04 3.15 3.12 2ytdA20 PHE 22 HB3 0.04 -0.15 0.16 -0.04 3.06 3.06 2ytdA20 PHE 22 HD2 -0.01 0.14 -0.01 -0.04 7.28 7.36 2ytdA20 PHE 22 HE2 -0.16 0.03 -0.05 -0.04 7.38 7.16 2ytdA20 PHE 22 HZ -1.21 -0.01 -0.09 -0.04 7.32 5.98 2ytdA20 HIS 23 H 0.26 0.06 0.19 -0.55 8.41 8.38 2ytdA20 HIS 23 HA 0.04 0.28 0.90 -0.75 4.63 5.09 2ytdA20 HIS 23 HB2 -0.01 0.07 0.10 -0.04 3.26 3.38 2ytdA20 HIS 23 HB3 0.03 0.04 0.07 -0.04 3.20 3.29 2ytdA20 HIS 23 HD2 0.26 0.03 0.13 -0.04 6.97 7.34 2ytdA20 HIS 23 HE1 -0.10 0.02 -0.00 -0.04 7.75 7.62 2ytdA20 ARG 24 H -1.05 0.00 0.18 -0.55 8.46 7.04 2ytdA20 ARG 24 HA -0.83 0.29 0.95 -0.75 4.34 3.99 2ytdA20 ARG 24 HB2 -1.17 -0.01 0.11 -0.04 1.90 0.80 2ytdA20 ARG 24 HB3 -0.50 -0.09 0.03 -0.04 1.80 1.20 2ytdA20 ARG 24 HG2 -0.35 0.05 -0.17 -0.04 1.67 1.17 2ytdA20 ARG 24 HG3 -0.22 0.05 0.01 -0.04 1.67 1.46 2ytdA20 ARG 24 HD2 -0.07 0.06 0.03 -0.04 3.22 3.19 2ytdA20 ARG 24 HD3 -0.19 -0.09 0.08 -0.04 3.22 2.98 2ytdA20 HIS 25 H -0.39 0.24 0.15 -0.55 8.41 7.87 2ytdA20 HIS 25 HA -0.07 0.12 0.38 -0.75 4.63 4.30 2ytdA20 HIS 25 HB2 -0.04 -0.01 0.18 -0.04 3.26 3.35 2ytdA20 HIS 25 HB3 -0.01 0.06 -0.03 -0.04 3.20 3.18 2ytdA20 HIS 25 HD2 0.14 0.01 0.05 -0.04 6.97 7.12 2ytdA20 HIS 25 HE1 0.05 0.06 -0.04 -0.04 7.75 7.78 2ytdA20 THR 26 H -0.09 0.13 -0.05 -0.55 8.28 7.72 2ytdA20 THR 26 HA -0.05 0.08 0.32 -0.75 4.39 3.98 2ytdA20 THR 26 HB -0.09 0.08 -0.04 -0.04 4.32 4.24 2ytdA20 THR 26 HG23 -0.06 0.02 0.06 -0.04 1.22 1.20 2ytdA20 HIS 27 H -0.28 0.05 -0.68 -0.55 8.41 6.96 2ytdA20 HIS 27 HA -0.18 0.08 0.44 -0.75 4.63 4.21 2ytdA20 HIS 27 HB2 -0.27 0.12 0.19 -0.04 3.26 3.28 2ytdA20 HIS 27 HB3 -0.24 0.05 -0.01 -0.04 3.20 2.97 2ytdA20 HIS 27 HD2 -0.04 0.03 -0.09 -0.04 6.97 6.84 2ytdA20 HIS 27 HE1 0.34 0.04 0.02 -0.04 7.75 8.10 2ytdA20 LEU 28 H -0.36 0.29 0.10 -0.55 8.37 7.86 2ytdA20 LEU 28 HA -1.30 0.03 0.34 -0.75 4.35 2.67 2ytdA20 LEU 28 HB2 0.08 0.03 0.13 -0.04 1.64 1.84 2ytdA20 LEU 28 HB3 0.05 -0.02 0.16 -0.04 1.64 1.79 2ytdA20 LEU 28 HG 0.11 -0.03 -0.26 -0.04 1.64 1.42 2ytdA20 LEU 28 HD13 0.33 -0.00 -0.12 -0.04 0.93 1.10 2ytdA20 LEU 28 HD23 0.27 -0.01 -0.10 -0.04 0.89 1.01 2ytdA20 ASN 29 H -0.07 0.63 -0.27 -0.55 8.53 8.27 2ytdA20 ASN 29 HA 0.01 0.04 0.39 -0.75 4.76 4.44 2ytdA20 ASN 29 HB2 0.00 -0.03 -0.04 -0.04 2.88 2.76 2ytdA20 ASN 29 HB3 -0.03 0.01 0.07 -0.04 2.79 2.80 2ytdA20 ASN 29 HD21 -0.02 -0.01 -0.06 -0.04 7.03 6.90 2ytdA20 ASN 29 HD22 -0.02 0.02 -0.07 -0.04 7.74 7.63 2ytdA20 GLU 30 H -0.05 0.51 0.05 -0.55 8.60 8.57 2ytdA20 GLU 30 HA -0.01 -0.01 0.36 -0.75 4.29 3.87 2ytdA20 GLU 30 HB2 -0.01 0.14 0.25 -0.04 2.09 2.43 2ytdA20 GLU 30 HB3 0.01 -0.05 0.05 -0.04 1.99 1.95 2ytdA20 GLU 30 HG2 -0.00 -0.04 0.10 -0.04 2.34 2.35 2ytdA20 GLU 30 HG3 -0.00 0.10 0.15 -0.04 2.34 2.54 2ytdA20 HIS 31 H -0.06 0.50 -0.66 -0.55 8.41 7.64 2ytdA20 HIS 31 HA -0.02 0.02 0.53 -0.75 4.63 4.40 2ytdA20 HIS 31 HB2 -0.09 -0.07 0.01 -0.04 3.26 3.07 2ytdA20 HIS 31 HB3 -0.40 0.17 0.13 -0.04 3.20 3.06 2ytdA20 HIS 31 HD2 0.26 0.06 -0.05 -0.04 6.97 7.19 2ytdA20 HIS 31 HE1 0.13 0.00 -0.06 -0.04 7.75 7.78 2ytdA20 ARG 32 H 0.05 0.64 0.14 -0.55 8.46 8.74 2ytdA20 ARG 32 HA 0.11 -0.07 0.35 -0.75 4.34 3.97 2ytdA20 ARG 32 HB2 0.03 0.19 0.21 -0.04 1.90 2.29 2ytdA20 ARG 32 HB3 0.06 -0.06 0.05 -0.04 1.80 1.80 2ytdA20 ARG 32 HG2 0.13 -0.10 0.06 -0.04 1.67 1.72 2ytdA20 ARG 32 HG3 0.17 0.20 0.12 -0.04 1.67 2.13 2ytdA20 ARG 32 HD2 0.09 -0.04 -0.07 -0.04 3.22 3.16 2ytdA20 ARG 32 HD3 0.05 -0.02 -0.03 -0.04 3.22 3.18 2ytdA20 ARG 33 H -0.06 0.25 -1.08 -0.55 8.46 7.02 2ytdA20 ARG 33 HA -0.02 0.02 0.39 -0.75 4.34 3.97 2ytdA20 ARG 33 HB2 -0.05 0.17 0.19 -0.04 1.90 2.17 2ytdA20 ARG 33 HB3 -0.03 -0.02 0.04 -0.04 1.80 1.74 2ytdA20 ARG 33 HG2 -0.01 -0.08 0.01 -0.04 1.67 1.55 2ytdA20 ARG 33 HG3 -0.02 0.09 0.10 -0.04 1.67 1.80 2ytdA20 ARG 33 HD2 -0.01 -0.09 0.04 -0.04 3.22 3.12 2ytdA20 ARG 33 HD3 -0.01 0.01 0.07 -0.04 3.22 3.24 2ytdA20 ILE 34 H -0.19 0.45 0.00 -0.55 8.25 7.97 2ytdA20 ILE 34 HA -0.11 0.03 0.34 -0.75 4.18 3.69 2ytdA20 ILE 34 HB -0.21 -0.04 0.09 -0.04 1.89 1.69 2ytdA20 ILE 34 HG12 -0.66 0.26 0.06 -0.04 1.49 1.11 2ytdA20 ILE 34 HG13 -0.86 0.03 -0.30 -0.04 1.21 0.03 2ytdA20 ILE 34 HG23 -0.12 -0.03 0.10 -0.04 0.93 0.85 2ytdA20 ILE 34 HD13 -0.37 -0.04 -0.08 -0.04 0.88 0.35 2ytdA20 HIS 35 H -0.12 0.30 -0.85 -0.55 8.41 7.19 2ytdA20 HIS 35 HA -0.03 0.08 0.69 -0.75 4.63 4.61 2ytdA20 HIS 35 HB2 -0.05 0.22 0.14 -0.04 3.26 3.53 2ytdA20 HIS 35 HB3 -0.01 -0.07 0.04 -0.04 3.20 3.12 2ytdA20 HIS 35 HD2 -0.12 -0.01 -0.07 -0.04 6.97 6.73 2ytdA20 HIS 35 HE1 0.05 0.06 -0.24 -0.04 7.75 7.57 2ytdA20 THR 36 H 0.02 0.43 0.04 -0.55 8.28 8.22 2ytdA20 THR 36 HA 0.03 0.05 0.93 -0.75 4.39 4.65 2ytdA20 THR 36 HB 0.01 -0.05 -0.08 -0.04 4.32 4.16 2ytdA20 THR 36 HG23 0.02 -0.01 -0.10 -0.04 1.22 1.09 2ytdA20 GLY 37 H 0.03 0.08 0.07 -0.55 8.43 8.07 2ytdA20 GLY 37 HA2 0.04 0.24 0.96 -0.51 4.01 4.74 2ytdA20 GLY 37 HA3 0.06 -0.02 0.32 -0.51 4.01 3.86 2ytdA20 TYR 38 H 0.11 0.20 0.20 -0.55 8.29 8.26 2ytdA20 TYR 38 HA -0.00 0.17 0.77 -0.75 4.56 4.75 2ytdA20 TYR 38 HB2 -0.00 0.05 -0.18 -0.04 3.06 2.89 2ytdA20 TYR 38 HB3 -0.00 -0.02 -0.03 -0.04 2.98 2.89 2ytdA20 TYR 38 HD2 -0.00 0.00 -0.14 -0.04 7.15 6.97 2ytdA20 TYR 38 HE2 -0.00 -0.03 -0.08 -0.04 6.85 6.70 2ytdA20 ARG 39 H -0.92 0.22 0.14 -0.55 8.46 7.35 2ytdA20 ARG 39 HA -0.10 0.26 0.98 -0.75 4.34 4.72 2ytdA20 ARG 39 HB2 -0.24 0.05 0.07 -0.04 1.90 1.74 2ytdA20 ARG 39 HB3 -0.13 -0.04 0.07 -0.04 1.80 1.66 2ytdA20 ARG 39 HG2 -0.10 -0.08 -0.41 -0.04 1.67 1.04 2ytdA20 ARG 39 HG3 -0.08 0.02 -0.06 -0.04 1.67 1.50 2ytdA20 ARG 39 HD2 -0.04 -0.02 0.02 -0.04 3.22 3.14 2ytdA20 ARG 39 HD3 -0.04 0.08 0.12 -0.04 3.22 3.34 2ytdA20 PRO 40 HA 0.08 0.10 0.38 -0.51 4.44 4.48 2ytdA20 PRO 40 HB2 0.02 0.04 0.08 -0.04 2.28 2.38 2ytdA20 PRO 40 HB3 0.05 0.03 0.11 -0.04 2.02 2.17 2ytdA20 PRO 40 HG2 -0.01 0.04 0.01 -0.04 2.03 2.02 2ytdA20 PRO 40 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 2ytdA20 PRO 40 HD2 -0.04 0.09 0.24 -0.04 3.68 3.93 2ytdA20 PRO 40 HD3 0.01 0.18 0.18 -0.04 3.65 3.99 2ytdA20 SER 41 H -0.12 -0.01 -0.78 -0.55 8.46 7.01 2ytdA20 SER 41 HA -0.03 0.20 0.83 -0.75 4.49 4.73 2ytdA20 SER 41 HB2 -0.04 -0.02 -0.01 -0.04 3.95 3.84 2ytdA20 SER 41 HB3 -0.07 -0.03 0.14 -0.04 3.93 3.93 2ytdA20 GLY 42 H -0.02 0.33 0.05 -0.55 8.43 8.24 2ytdA20 GLY 42 HA2 -0.05 0.22 0.88 -0.51 4.01 4.55 2ytdA20 GLY 42 HA3 -0.02 0.01 0.27 -0.51 4.01 3.75 2ytdA20 PRO 43 HA -0.00 0.11 0.37 -0.51 4.44 4.41 2ytdA20 PRO 43 HB2 0.01 0.00 0.06 -0.04 2.28 2.31 2ytdA20 PRO 43 HB3 -0.00 0.04 0.11 -0.04 2.02 2.12 2ytdA20 PRO 43 HG2 0.02 0.02 -0.00 -0.04 2.03 2.03 2ytdA20 PRO 43 HG3 0.00 0.05 0.06 -0.04 2.03 2.11 2ytdA20 PRO 43 HD2 0.01 0.11 0.20 -0.04 3.68 3.96 2ytdA20 PRO 43 HD3 -0.01 0.17 0.18 -0.04 3.65 3.94 2ytdA20 SER 44 H 0.02 0.03 -0.72 -0.55 8.46 7.24 2ytdA20 SER 44 HA 0.02 0.01 0.48 -0.75 4.49 4.24 2ytdA20 SER 44 HB2 0.04 0.07 0.07 -0.04 3.95 4.09 2ytdA20 SER 44 HB3 0.03 -0.01 -0.01 -0.04 3.93 3.90 2ytdA20 SER 45 H 0.01 0.29 0.25 -0.55 8.46 8.46 2ytdA20 SER 45 HA 0.01 0.10 0.33 -0.75 4.49 4.18 2ytdA20 SER 45 HB2 0.01 -0.12 0.14 -0.04 3.95 3.94 2ytdA20 SER 45 HB3 0.00 0.01 0.02 -0.04 3.93 3.92 2ytdA20 GLY 46 H 0.01 -0.00 -0.15 -0.55 8.43 7.73 2ytdA20 GLY 46 HA2 0.01 0.28 0.68 -0.51 4.01 4.47 2ytdA20 GLY 46 HA3 0.01 0.01 0.13 -0.51 4.01 3.64