============================================================================= 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 -8.822 1.861 -3.893 -99.200 -91.000 PHE 22 1.000 -4.431 3.888 4.794 -99.200 -91.000 HIS 23 0.900 -14.562 2.304 3.502 -99.200 -91.000 HIS 25 0.900 -11.032 4.551 -3.467 -99.200 -91.000 HIS 27 0.900 -8.366 7.858 5.734 -99.200 -91.000 HIS 31 0.900 0.750 4.562 3.568 -99.200 -91.000 HIS 35 0.900 5.577 3.910 0.747 -99.200 -91.000 TYR 38 0.840 14.077 16.843 -2.877 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytdA4 GLY 1 HA2 -0.00 -0.09 0.21 -0.51 4.01 3.61 2ytdA4 GLY 1 HA3 -0.00 -0.04 0.13 -0.51 4.01 3.59 2ytdA4 SER 2 H -0.00 0.16 0.03 -0.55 8.46 8.11 2ytdA4 SER 2 HA -0.00 0.03 0.53 -0.75 4.49 4.29 2ytdA4 SER 2 HB2 -0.00 0.19 -0.21 -0.04 3.95 3.89 2ytdA4 SER 2 HB3 -0.00 -0.04 -0.05 -0.04 3.93 3.79 2ytdA4 SER 3 H -0.00 0.17 0.11 -0.55 8.46 8.20 2ytdA4 SER 3 HA -0.00 0.12 0.79 -0.75 4.49 4.64 2ytdA4 SER 3 HB2 -0.00 0.02 0.12 -0.04 3.95 4.05 2ytdA4 SER 3 HB3 -0.00 -0.02 0.03 -0.04 3.93 3.90 2ytdA4 GLY 4 H -0.00 0.16 0.02 -0.55 8.43 8.06 2ytdA4 GLY 4 HA2 -0.00 0.07 0.44 -0.51 4.01 4.01 2ytdA4 GLY 4 HA3 -0.00 0.09 0.32 -0.51 4.01 3.90 2ytdA4 SER 5 H -0.01 0.17 0.04 -0.55 8.46 8.12 2ytdA4 SER 5 HA -0.00 0.24 0.96 -0.75 4.49 4.93 2ytdA4 SER 5 HB2 -0.00 0.04 -0.07 -0.04 3.95 3.87 2ytdA4 SER 5 HB3 -0.00 0.03 -0.05 -0.04 3.93 3.87 2ytdA4 SER 6 H -0.01 0.30 0.05 -0.55 8.46 8.25 2ytdA4 SER 6 HA -0.01 0.10 0.95 -0.75 4.49 4.77 2ytdA4 SER 6 HB2 -0.02 0.05 0.10 -0.04 3.95 4.04 2ytdA4 SER 6 HB3 -0.02 0.01 0.01 -0.04 3.93 3.88 2ytdA4 GLY 7 H -0.01 0.13 0.04 -0.55 8.43 8.04 2ytdA4 GLY 7 HA2 -0.00 -0.19 0.42 -0.51 4.01 3.73 2ytdA4 GLY 7 HA3 0.00 0.18 0.45 -0.51 4.01 4.13 2ytdA4 SER 8 H 0.01 -0.12 0.15 -0.55 8.46 7.95 2ytdA4 SER 8 HA 0.01 0.33 0.81 -0.75 4.49 4.89 2ytdA4 SER 8 HB2 0.01 0.07 0.07 -0.04 3.95 4.05 2ytdA4 SER 8 HB3 0.00 0.03 -0.18 -0.04 3.93 3.74 2ytdA4 GLY 9 H 0.02 -0.35 0.12 -0.55 8.43 7.67 2ytdA4 GLY 9 HA2 0.05 0.20 0.39 -0.51 4.01 4.13 2ytdA4 GLY 9 HA3 0.03 0.10 0.26 -0.51 4.01 3.88 2ytdA4 GLU 10 H 0.02 -0.15 0.15 -0.55 8.60 8.08 2ytdA4 GLU 10 HA 0.02 0.14 0.43 -0.75 4.29 4.13 2ytdA4 GLU 10 HB2 -0.01 -0.16 0.21 -0.04 2.09 2.08 2ytdA4 GLU 10 HB3 -0.07 0.06 0.02 -0.04 1.99 1.96 2ytdA4 GLU 10 HG2 -0.09 0.08 0.08 -0.04 2.34 2.36 2ytdA4 GLU 10 HG3 -0.03 -0.03 0.09 -0.04 2.34 2.32 2ytdA4 LYS 11 H 0.06 -0.05 -0.20 -0.55 8.42 7.68 2ytdA4 LYS 11 HA 0.16 0.30 0.86 -0.75 4.32 4.88 2ytdA4 LYS 11 HB2 0.11 0.07 -0.25 -0.04 1.87 1.75 2ytdA4 LYS 11 HB3 0.14 -0.09 -0.16 -0.04 1.79 1.63 2ytdA4 LYS 11 HG2 0.03 -0.11 -0.00 -0.04 1.46 1.33 2ytdA4 LYS 11 HG3 0.04 0.06 -0.01 -0.04 1.46 1.50 2ytdA4 LYS 11 HD2 -0.03 0.04 -0.26 -0.04 1.69 1.40 2ytdA4 LYS 11 HD3 -0.01 -0.03 -0.06 -0.04 1.68 1.54 2ytdA4 LYS 11 HE2 -0.06 0.06 -0.07 -0.04 2.99 2.88 2ytdA4 LYS 11 HE3 -0.02 -0.11 -0.14 -0.04 2.99 2.68 2ytdA4 PRO 12 HA 0.12 0.08 0.21 -0.51 4.44 4.34 2ytdA4 PRO 12 HB2 0.21 -0.00 0.00 -0.04 2.28 2.45 2ytdA4 PRO 12 HB3 0.13 0.05 0.03 -0.04 2.02 2.19 2ytdA4 PRO 12 HG2 0.38 -0.03 -0.02 -0.04 2.03 2.31 2ytdA4 PRO 12 HG3 0.17 0.07 0.04 -0.04 2.03 2.27 2ytdA4 PRO 12 HD2 0.14 0.13 0.22 -0.04 3.68 4.13 2ytdA4 PRO 12 HD3 0.13 0.47 -0.39 -0.04 3.65 3.82 2ytdA4 TYR 13 H 0.35 0.04 -0.73 -0.55 8.29 7.40 2ytdA4 TYR 13 HA 0.06 0.16 0.74 -0.75 4.56 4.76 2ytdA4 TYR 13 HB2 0.18 0.18 0.08 -0.04 3.06 3.45 2ytdA4 TYR 13 HB3 0.14 -0.06 -0.03 -0.04 2.98 2.99 2ytdA4 TYR 13 HD2 0.08 -0.11 -0.23 -0.04 7.15 6.86 2ytdA4 TYR 13 HE2 -0.27 0.01 -0.02 -0.04 6.85 6.53 2ytdA4 LYS 14 H 0.05 0.30 0.08 -0.55 8.42 8.29 2ytdA4 LYS 14 HA 0.09 0.08 0.82 -0.75 4.32 4.56 2ytdA4 LYS 14 HB2 0.04 0.07 -0.23 -0.04 1.87 1.70 2ytdA4 LYS 14 HB3 0.03 0.04 -0.04 -0.04 1.79 1.77 2ytdA4 LYS 14 HG2 0.02 0.02 -0.37 -0.04 1.46 1.10 2ytdA4 LYS 14 HG3 0.02 -0.11 -0.30 -0.04 1.46 1.03 2ytdA4 LYS 14 HD2 -0.00 -0.01 -0.14 -0.04 1.69 1.49 2ytdA4 LYS 14 HD3 0.01 0.03 -0.12 -0.04 1.68 1.56 2ytdA4 LYS 14 HE2 0.01 0.00 -0.11 -0.04 2.99 2.85 2ytdA4 LYS 14 HE3 0.01 -0.05 -0.11 -0.04 2.99 2.80 2ytdA4 CYS 15 H 0.08 0.70 0.11 -0.55 8.50 8.85 2ytdA4 CYS 15 HA 0.10 0.07 0.47 -0.75 4.58 4.47 2ytdA4 CYS 15 HB2 0.18 0.12 0.18 -0.04 2.97 3.41 2ytdA4 CYS 15 HB3 0.10 -0.25 0.37 -0.04 2.97 3.15 2ytdA4 SER 16 H 0.04 0.20 0.18 -0.55 8.46 8.34 2ytdA4 SER 16 HA 0.02 0.19 0.62 -0.75 4.49 4.56 2ytdA4 SER 16 HB2 -0.00 0.06 0.12 -0.04 3.95 4.09 2ytdA4 SER 16 HB3 -0.01 0.01 0.17 -0.04 3.93 4.06 2ytdA4 GLU 17 H 0.06 -0.13 -0.65 -0.55 8.60 7.34 2ytdA4 GLU 17 HA -0.09 0.28 0.88 -0.75 4.29 4.60 2ytdA4 GLU 17 HB2 -0.35 -0.08 -0.03 -0.04 2.09 1.59 2ytdA4 GLU 17 HB3 -0.63 0.09 0.02 -0.04 1.99 1.44 2ytdA4 GLU 17 HG2 -0.20 0.07 -0.06 -0.04 2.34 2.11 2ytdA4 GLU 17 HG3 -0.10 0.16 -0.28 -0.04 2.34 2.08 2ytdA4 CYS 18 H 0.13 -0.25 0.03 -0.55 8.50 7.87 2ytdA4 CYS 18 HA 0.08 0.27 0.84 -0.75 4.58 5.02 2ytdA4 CYS 18 HB2 0.18 0.06 -0.03 -0.04 2.97 3.14 2ytdA4 CYS 18 HB3 0.36 0.08 -0.16 -0.04 2.97 3.20 2ytdA4 GLY 19 H 0.13 -0.17 0.18 -0.55 8.43 8.02 2ytdA4 GLY 19 HA2 0.03 0.12 0.30 -0.51 4.01 3.95 2ytdA4 GLY 19 HA3 0.03 0.27 0.97 -0.51 4.01 4.76 2ytdA4 LYS 20 H 0.03 0.03 0.24 -0.55 8.42 8.16 2ytdA4 LYS 20 HA -0.15 0.25 0.99 -0.75 4.32 4.65 2ytdA4 LYS 20 HB2 -0.05 0.01 -0.10 -0.04 1.87 1.69 2ytdA4 LYS 20 HB3 -0.40 -0.07 0.10 -0.04 1.79 1.38 2ytdA4 LYS 20 HG2 0.04 -0.01 -0.05 -0.04 1.46 1.40 2ytdA4 LYS 20 HG3 -0.65 0.06 -0.04 -0.04 1.46 0.79 2ytdA4 LYS 20 HD2 -0.13 0.09 0.09 -0.04 1.69 1.71 2ytdA4 LYS 20 HD3 0.02 -0.00 -0.06 -0.04 1.68 1.60 2ytdA4 LYS 20 HE2 -0.20 -0.01 0.01 -0.04 2.99 2.76 2ytdA4 LYS 20 HE3 -0.05 0.02 0.01 -0.04 2.99 2.93 2ytdA4 ALA 21 H -0.26 0.25 0.17 -0.55 8.40 8.01 2ytdA4 ALA 21 HA 0.09 0.13 1.13 -0.75 4.34 4.94 2ytdA4 ALA 21 HB3 -0.00 0.01 0.01 -0.04 1.41 1.38 2ytdA4 PHE 22 H 0.31 0.49 0.19 -0.55 8.34 8.78 2ytdA4 PHE 22 HA 0.09 0.15 0.90 -0.75 4.62 5.01 2ytdA4 PHE 22 HB2 0.11 -0.04 0.06 -0.04 3.15 3.24 2ytdA4 PHE 22 HB3 0.18 -0.05 0.07 -0.04 3.06 3.21 2ytdA4 PHE 22 HD2 0.05 -0.02 -0.14 -0.04 7.28 7.12 2ytdA4 PHE 22 HE2 -0.29 0.03 -0.13 -0.04 7.38 6.95 2ytdA4 PHE 22 HZ -0.11 0.03 -0.08 -0.04 7.32 7.12 2ytdA4 HIS 23 H 0.21 0.21 0.12 -0.55 8.41 8.40 2ytdA4 HIS 23 HA 0.01 0.07 0.40 -0.75 4.63 4.36 2ytdA4 HIS 23 HB2 0.00 -0.03 -0.00 -0.04 3.26 3.19 2ytdA4 HIS 23 HB3 0.01 -0.02 0.10 -0.04 3.20 3.25 2ytdA4 HIS 23 HD2 -0.04 0.40 0.19 -0.04 6.97 7.47 2ytdA4 HIS 23 HE1 -0.07 0.00 -0.01 -0.04 7.75 7.63 2ytdA4 ARG 24 H 0.03 0.00 -0.52 -0.55 8.46 7.42 2ytdA4 ARG 24 HA -0.63 0.24 0.99 -0.75 4.34 4.18 2ytdA4 ARG 24 HB2 -0.41 -0.03 0.09 -0.04 1.90 1.52 2ytdA4 ARG 24 HB3 -0.39 -0.04 0.00 -0.04 1.80 1.33 2ytdA4 ARG 24 HG2 -0.46 0.08 -0.02 -0.04 1.67 1.24 2ytdA4 ARG 24 HG3 -0.42 -0.04 -0.26 -0.04 1.67 0.92 2ytdA4 ARG 24 HD2 -0.12 0.06 -0.03 -0.04 3.22 3.09 2ytdA4 ARG 24 HD3 -0.26 -0.01 -0.02 -0.04 3.22 2.89 2ytdA4 HIS 25 H -0.94 0.29 0.13 -0.55 8.41 7.35 2ytdA4 HIS 25 HA -0.00 0.07 0.38 -0.75 4.63 4.32 2ytdA4 HIS 25 HB2 -0.07 0.01 0.08 -0.04 3.26 3.24 2ytdA4 HIS 25 HB3 0.14 0.05 0.07 -0.04 3.20 3.41 2ytdA4 HIS 25 HD2 -0.07 0.02 0.05 -0.04 6.97 6.92 2ytdA4 HIS 25 HE1 -0.61 0.07 0.05 -0.04 7.75 7.22 2ytdA4 THR 26 H -0.10 0.12 -0.17 -0.55 8.28 7.58 2ytdA4 THR 26 HA 0.00 0.08 0.28 -0.75 4.39 4.00 2ytdA4 THR 26 HB -0.07 0.04 0.06 -0.04 4.32 4.32 2ytdA4 THR 26 HG23 -0.25 -0.02 -0.07 -0.04 1.22 0.85 2ytdA4 HIS 27 H -0.07 0.25 -0.55 -0.55 8.41 7.49 2ytdA4 HIS 27 HA -0.19 0.08 0.46 -0.75 4.63 4.23 2ytdA4 HIS 27 HB2 -0.04 0.19 0.17 -0.04 3.26 3.55 2ytdA4 HIS 27 HB3 -0.62 -0.00 -0.03 -0.04 3.20 2.51 2ytdA4 HIS 27 HD2 -0.06 0.03 -0.09 -0.04 6.97 6.81 2ytdA4 HIS 27 HE1 0.08 0.02 0.01 -0.04 7.75 7.81 2ytdA4 LEU 28 H -0.04 0.30 0.07 -0.55 8.37 8.16 2ytdA4 LEU 28 HA -0.39 0.02 0.41 -0.75 4.35 3.64 2ytdA4 LEU 28 HB2 0.32 -0.02 0.08 -0.04 1.64 1.98 2ytdA4 LEU 28 HB3 0.23 0.02 0.19 -0.04 1.64 2.03 2ytdA4 LEU 28 HG 0.15 -0.01 -0.27 -0.04 1.64 1.47 2ytdA4 LEU 28 HD13 0.27 -0.03 -0.07 -0.04 0.93 1.05 2ytdA4 LEU 28 HD23 0.23 0.00 -0.12 -0.04 0.89 0.96 2ytdA4 ASN 29 H 0.08 0.63 0.00 -0.55 8.53 8.69 2ytdA4 ASN 29 HA 0.06 -0.00 0.27 -0.75 4.76 4.33 2ytdA4 ASN 29 HB2 0.08 -0.08 -0.04 -0.04 2.88 2.81 2ytdA4 ASN 29 HB3 0.03 0.08 -0.08 -0.04 2.79 2.78 2ytdA4 ASN 29 HD21 0.05 -0.06 -0.06 -0.04 7.03 6.92 2ytdA4 ASN 29 HD22 0.03 0.02 -0.03 -0.04 7.74 7.71 2ytdA4 GLU 30 H -0.04 0.21 -0.85 -0.55 8.60 7.38 2ytdA4 GLU 30 HA -0.02 0.08 0.59 -0.75 4.29 4.19 2ytdA4 GLU 30 HB2 -0.02 -0.04 0.08 -0.04 2.09 2.07 2ytdA4 GLU 30 HB3 -0.05 0.18 0.23 -0.04 1.99 2.31 2ytdA4 GLU 30 HG2 -0.08 -0.00 -0.12 -0.04 2.34 2.10 2ytdA4 GLU 30 HG3 -0.05 -0.04 -0.15 -0.04 2.34 2.06 2ytdA4 HIS 31 H -0.11 0.64 0.21 -0.55 8.41 8.60 2ytdA4 HIS 31 HA -0.13 0.01 0.41 -0.75 4.63 4.17 2ytdA4 HIS 31 HB2 -0.29 -0.02 0.11 -0.04 3.26 3.02 2ytdA4 HIS 31 HB3 -0.30 0.05 0.26 -0.04 3.20 3.16 2ytdA4 HIS 31 HD2 0.08 -0.01 -0.14 -0.04 6.97 6.86 2ytdA4 HIS 31 HE1 0.07 0.03 -0.08 -0.04 7.75 7.73 2ytdA4 ARG 32 H 0.14 0.61 -0.15 -0.55 8.46 8.50 2ytdA4 ARG 32 HA 0.08 -0.07 0.28 -0.75 4.34 3.87 2ytdA4 ARG 32 HB2 0.06 0.21 -0.07 -0.04 1.90 2.06 2ytdA4 ARG 32 HB3 0.13 -0.04 0.01 -0.04 1.80 1.86 2ytdA4 ARG 32 HG2 0.26 -0.13 0.00 -0.04 1.67 1.76 2ytdA4 ARG 32 HG3 0.17 0.23 -0.10 -0.04 1.67 1.93 2ytdA4 ARG 32 HD2 0.09 -0.01 -0.04 -0.04 3.22 3.22 2ytdA4 ARG 32 HD3 0.10 -0.09 -0.11 -0.04 3.22 3.08 2ytdA4 ARG 33 H -0.08 0.53 -0.92 -0.55 8.46 7.43 2ytdA4 ARG 33 HA -0.04 -0.03 0.40 -0.75 4.34 3.92 2ytdA4 ARG 33 HB2 -0.09 0.09 0.19 -0.04 1.90 2.05 2ytdA4 ARG 33 HB3 -0.05 -0.05 0.02 -0.04 1.80 1.67 2ytdA4 ARG 33 HG2 -0.02 -0.08 0.08 -0.04 1.67 1.61 2ytdA4 ARG 33 HG3 -0.03 0.10 0.21 -0.04 1.67 1.91 2ytdA4 ARG 33 HD2 -0.02 -0.09 0.08 -0.04 3.22 3.15 2ytdA4 ARG 33 HD3 -0.04 0.00 0.06 -0.04 3.22 3.20 2ytdA4 ILE 34 H -0.29 0.65 0.02 -0.55 8.25 8.08 2ytdA4 ILE 34 HA -0.13 0.02 0.33 -0.75 4.18 3.64 2ytdA4 ILE 34 HB -0.22 -0.04 0.07 -0.04 1.89 1.65 2ytdA4 ILE 34 HG12 -1.08 0.17 -0.05 -0.04 1.49 0.49 2ytdA4 ILE 34 HG13 -1.05 0.06 -0.30 -0.04 1.21 -0.12 2ytdA4 ILE 34 HG23 -0.24 -0.04 0.09 -0.04 0.93 0.70 2ytdA4 ILE 34 HD13 -0.40 -0.04 -0.11 -0.04 0.88 0.29 2ytdA4 HIS 35 H -0.23 0.40 -0.71 -0.55 8.41 7.33 2ytdA4 HIS 35 HA -0.02 0.05 0.63 -0.75 4.63 4.53 2ytdA4 HIS 35 HB2 -0.02 0.21 0.14 -0.04 3.26 3.55 2ytdA4 HIS 35 HB3 -0.00 -0.08 0.02 -0.04 3.20 3.10 2ytdA4 HIS 35 HD2 0.06 -0.05 0.01 -0.04 6.97 6.94 2ytdA4 HIS 35 HE1 0.06 0.01 -0.18 -0.04 7.75 7.60 2ytdA4 THR 36 H 0.02 0.25 0.09 -0.55 8.28 8.10 2ytdA4 THR 36 HA 0.03 -0.06 0.56 -0.75 4.39 4.16 2ytdA4 THR 36 HB -0.01 -0.04 0.10 -0.04 4.32 4.34 2ytdA4 THR 36 HG23 0.02 -0.05 -0.01 -0.04 1.22 1.15 2ytdA4 GLY 37 H 0.00 0.01 0.18 -0.55 8.43 8.07 2ytdA4 GLY 37 HA2 0.07 0.16 0.61 -0.51 4.01 4.34 2ytdA4 GLY 37 HA3 0.06 -0.05 0.38 -0.51 4.01 3.89 2ytdA4 TYR 38 H 0.35 0.03 0.12 -0.55 8.29 8.23 2ytdA4 TYR 38 HA -0.00 0.08 0.35 -0.75 4.56 4.23 2ytdA4 TYR 38 HB2 -0.00 -0.01 0.14 -0.04 3.06 3.14 2ytdA4 TYR 38 HB3 -0.00 -0.02 0.13 -0.04 2.98 3.05 2ytdA4 TYR 38 HD2 -0.00 0.05 -0.00 -0.04 7.15 7.16 2ytdA4 TYR 38 HE2 -0.00 0.01 -0.07 -0.04 6.85 6.75 2ytdA4 ARG 39 H 0.10 0.09 0.13 -0.55 8.46 8.24 2ytdA4 ARG 39 HA -0.21 0.22 0.86 -0.75 4.34 4.46 2ytdA4 ARG 39 HB2 -0.04 0.07 0.07 -0.04 1.90 1.96 2ytdA4 ARG 39 HB3 -0.03 0.02 0.03 -0.04 1.80 1.78 2ytdA4 ARG 39 HG2 0.02 0.01 -0.02 -0.04 1.67 1.64 2ytdA4 ARG 39 HG3 0.06 -0.10 0.09 -0.04 1.67 1.69 2ytdA4 ARG 39 HD2 0.03 -0.06 -0.80 -0.04 3.22 2.34 2ytdA4 ARG 39 HD3 0.01 0.24 -0.40 -0.04 3.22 3.04 2ytdA4 PRO 40 HA -0.03 0.07 0.43 -0.51 4.44 4.40 2ytdA4 PRO 40 HB2 -0.03 0.01 -0.01 -0.04 2.28 2.20 2ytdA4 PRO 40 HB3 -0.09 0.02 0.09 -0.04 2.02 2.00 2ytdA4 PRO 40 HG2 -0.05 -0.03 0.15 -0.04 2.03 2.06 2ytdA4 PRO 40 HG3 -0.08 0.04 0.10 -0.04 2.03 2.05 2ytdA4 PRO 40 HD2 -0.10 0.14 0.26 -0.04 3.68 3.93 2ytdA4 PRO 40 HD3 -0.22 0.21 0.21 -0.04 3.65 3.80 2ytdA4 SER 41 H -0.03 0.21 0.05 -0.55 8.46 8.15 2ytdA4 SER 41 HA 0.02 0.18 0.59 -0.75 4.49 4.52 2ytdA4 SER 41 HB2 -0.00 -0.03 -0.07 -0.04 3.95 3.80 2ytdA4 SER 41 HB3 0.00 -0.05 0.06 -0.04 3.93 3.90 2ytdA4 GLY 42 H 0.01 0.10 0.04 -0.55 8.43 8.03 2ytdA4 GLY 42 HA2 0.00 0.03 0.30 -0.51 4.01 3.83 2ytdA4 GLY 42 HA3 0.00 0.18 0.80 -0.51 4.01 4.49 2ytdA4 PRO 43 HA 0.01 0.06 0.45 -0.51 4.44 4.45 2ytdA4 PRO 43 HB2 0.00 0.02 0.00 -0.04 2.28 2.26 2ytdA4 PRO 43 HB3 0.01 0.03 0.10 -0.04 2.02 2.11 2ytdA4 PRO 43 HG2 0.00 0.05 0.15 -0.04 2.03 2.19 2ytdA4 PRO 43 HG3 0.00 0.04 0.10 -0.04 2.03 2.13 2ytdA4 PRO 43 HD2 0.00 0.14 0.20 -0.04 3.68 3.98 2ytdA4 PRO 43 HD3 0.01 -0.00 0.21 -0.04 3.65 3.82 2ytdA4 SER 44 H 0.01 0.20 0.14 -0.55 8.46 8.26 2ytdA4 SER 44 HA 0.00 0.10 0.87 -0.75 4.49 4.71 2ytdA4 SER 44 HB2 0.00 0.04 -0.14 -0.04 3.95 3.81 2ytdA4 SER 44 HB3 0.00 0.01 0.10 -0.04 3.93 4.01 2ytdA4 SER 45 H 0.00 0.11 0.07 -0.55 8.46 8.10 2ytdA4 SER 45 HA 0.00 0.08 0.51 -0.75 4.49 4.33 2ytdA4 SER 45 HB2 0.00 -0.01 0.08 -0.04 3.95 3.99 2ytdA4 SER 45 HB3 0.00 0.01 -0.01 -0.04 3.93 3.90 2ytdA4 GLY 46 H 0.00 0.07 0.09 -0.55 8.43 8.04 2ytdA4 GLY 46 HA2 0.00 0.02 0.17 -0.51 4.01 3.69 2ytdA4 GLY 46 HA3 0.00 0.27 0.74 -0.51 4.01 4.52