============================================================================= 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 -10.020 2.239 -2.859 -99.200 -91.000 PHE 22 1.000 -4.096 4.040 4.429 -99.200 -91.000 HIS 23 0.900 -11.114 2.119 7.200 -99.200 -91.000 HIS 25 0.900 -7.533 6.413 -4.643 -99.200 -91.000 HIS 27 0.900 -9.250 8.290 5.030 -99.200 -91.000 HIS 31 0.900 0.519 4.631 3.639 -99.200 -91.000 HIS 35 0.900 5.132 3.946 0.933 -99.200 -91.000 TYR 38 0.840 14.675 15.471 -2.993 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytdA7 GLY 1 HA2 -0.00 -0.12 0.24 -0.51 4.01 3.62 2ytdA7 GLY 1 HA3 -0.00 -0.02 0.19 -0.51 4.01 3.67 2ytdA7 SER 2 H -0.00 0.02 0.09 -0.55 8.46 8.02 2ytdA7 SER 2 HA -0.00 0.09 0.46 -0.75 4.49 4.28 2ytdA7 SER 2 HB2 -0.00 -0.03 0.09 -0.04 3.95 3.97 2ytdA7 SER 2 HB3 -0.00 -0.00 0.11 -0.04 3.93 4.00 2ytdA7 SER 3 H -0.00 0.20 0.22 -0.55 8.46 8.34 2ytdA7 SER 3 HA -0.00 0.12 0.60 -0.75 4.49 4.45 2ytdA7 SER 3 HB2 -0.00 -0.01 0.11 -0.04 3.95 4.01 2ytdA7 SER 3 HB3 -0.00 0.16 -0.27 -0.04 3.93 3.77 2ytdA7 GLY 4 H -0.00 0.24 0.19 -0.55 8.43 8.31 2ytdA7 GLY 4 HA2 -0.00 0.19 0.97 -0.51 4.01 4.66 2ytdA7 GLY 4 HA3 -0.00 0.03 0.31 -0.51 4.01 3.84 2ytdA7 SER 5 H -0.00 0.18 0.08 -0.55 8.46 8.17 2ytdA7 SER 5 HA -0.00 0.23 0.76 -0.75 4.49 4.72 2ytdA7 SER 5 HB2 -0.00 -0.01 0.15 -0.04 3.95 4.04 2ytdA7 SER 5 HB3 -0.00 0.02 0.20 -0.04 3.93 4.11 2ytdA7 SER 6 H -0.00 0.22 -0.53 -0.55 8.46 7.60 2ytdA7 SER 6 HA -0.00 0.18 0.93 -0.75 4.49 4.84 2ytdA7 SER 6 HB2 -0.00 0.01 -0.06 -0.04 3.95 3.86 2ytdA7 SER 6 HB3 -0.00 -0.01 0.05 -0.04 3.93 3.93 2ytdA7 GLY 7 H -0.00 0.22 -0.02 -0.55 8.43 8.09 2ytdA7 GLY 7 HA2 -0.00 -0.00 0.44 -0.51 4.01 3.93 2ytdA7 GLY 7 HA3 -0.00 0.10 0.27 -0.51 4.01 3.87 2ytdA7 SER 8 H 0.00 0.13 0.10 -0.55 8.46 8.14 2ytdA7 SER 8 HA 0.00 0.11 0.54 -0.75 4.49 4.40 2ytdA7 SER 8 HB2 0.01 -0.02 0.12 -0.04 3.95 4.01 2ytdA7 SER 8 HB3 0.01 0.02 0.14 -0.04 3.93 4.06 2ytdA7 GLY 9 H 0.00 0.09 0.04 -0.55 8.43 8.01 2ytdA7 GLY 9 HA2 0.00 0.06 0.25 -0.51 4.01 3.81 2ytdA7 GLY 9 HA3 0.01 0.13 0.42 -0.51 4.01 4.06 2ytdA7 GLU 10 H -0.00 0.22 0.08 -0.55 8.60 8.35 2ytdA7 GLU 10 HA -0.01 0.13 0.96 -0.75 4.29 4.62 2ytdA7 GLU 10 HB2 -0.01 0.00 -0.05 -0.04 2.09 1.98 2ytdA7 GLU 10 HB3 -0.01 -0.01 0.08 -0.04 1.99 2.01 2ytdA7 GLU 10 HG2 -0.02 0.21 -0.36 -0.04 2.34 2.13 2ytdA7 GLU 10 HG3 -0.02 -0.04 -0.02 -0.04 2.34 2.22 2ytdA7 LYS 11 H -0.00 0.12 0.06 -0.55 8.42 8.04 2ytdA7 LYS 11 HA -0.00 0.13 0.49 -0.75 4.32 4.18 2ytdA7 LYS 11 HB2 0.06 0.01 0.09 -0.04 1.87 1.99 2ytdA7 LYS 11 HB3 0.11 -0.00 0.17 -0.04 1.79 2.03 2ytdA7 LYS 11 HG2 0.06 -0.09 -0.07 -0.04 1.46 1.31 2ytdA7 LYS 11 HG3 0.06 0.05 -0.17 -0.04 1.46 1.35 2ytdA7 LYS 11 HD2 0.21 -0.11 0.04 -0.04 1.69 1.80 2ytdA7 LYS 11 HD3 0.15 0.11 0.16 -0.04 1.68 2.06 2ytdA7 LYS 11 HE2 0.06 0.01 -0.00 -0.04 2.99 3.02 2ytdA7 LYS 11 HE3 0.04 -0.00 -0.16 -0.04 2.99 2.83 2ytdA7 PRO 12 HA -0.13 0.13 0.39 -0.51 4.44 4.33 2ytdA7 PRO 12 HB2 -0.45 0.01 0.08 -0.04 2.28 1.87 2ytdA7 PRO 12 HB3 -0.20 0.05 0.14 -0.04 2.02 1.97 2ytdA7 PRO 12 HG2 -0.95 -0.00 0.02 -0.04 2.03 1.06 2ytdA7 PRO 12 HG3 -0.26 0.04 0.09 -0.04 2.03 1.87 2ytdA7 PRO 12 HD2 -0.08 0.12 0.24 -0.04 3.68 3.92 2ytdA7 PRO 12 HD3 -0.09 0.18 0.22 -0.04 3.65 3.92 2ytdA7 TYR 13 H -0.03 0.07 -0.75 -0.55 8.29 7.03 2ytdA7 TYR 13 HA 0.08 0.23 0.84 -0.75 4.56 4.96 2ytdA7 TYR 13 HB2 0.09 0.05 -0.04 -0.04 3.06 3.12 2ytdA7 TYR 13 HB3 0.07 -0.03 -0.00 -0.04 2.98 2.98 2ytdA7 TYR 13 HD2 0.15 0.16 -0.12 -0.04 7.15 7.31 2ytdA7 TYR 13 HE2 0.06 0.06 0.03 -0.04 6.85 6.96 2ytdA7 LYS 14 H 0.08 0.30 -0.18 -0.55 8.42 8.08 2ytdA7 LYS 14 HA 0.09 0.09 0.93 -0.75 4.32 4.67 2ytdA7 LYS 14 HB2 0.02 0.04 -0.09 -0.04 1.87 1.80 2ytdA7 LYS 14 HB3 0.03 0.01 -0.03 -0.04 1.79 1.76 2ytdA7 LYS 14 HG2 0.03 0.26 -0.32 -0.04 1.46 1.39 2ytdA7 LYS 14 HG3 -0.00 -0.09 -0.30 -0.04 1.46 1.02 2ytdA7 LYS 14 HD2 -0.01 -0.04 -0.09 -0.04 1.69 1.51 2ytdA7 LYS 14 HD3 0.00 -0.02 -0.10 -0.04 1.68 1.52 2ytdA7 LYS 14 HE2 0.01 0.02 -0.07 -0.04 2.99 2.90 2ytdA7 LYS 14 HE3 -0.00 0.04 -0.07 -0.04 2.99 2.91 2ytdA7 CYS 15 H 0.08 0.65 0.15 -0.55 8.50 8.83 2ytdA7 CYS 15 HA 0.12 0.11 0.55 -0.75 4.58 4.60 2ytdA7 CYS 15 HB2 0.22 0.13 0.14 -0.04 2.97 3.42 2ytdA7 CYS 15 HB3 0.13 -0.23 0.24 -0.04 2.97 3.08 2ytdA7 SER 16 H 0.05 0.06 0.20 -0.55 8.46 8.21 2ytdA7 SER 16 HA 0.01 0.28 0.80 -0.75 4.49 4.82 2ytdA7 SER 16 HB2 -0.00 -0.03 0.07 -0.04 3.95 3.94 2ytdA7 SER 16 HB3 -0.01 0.06 0.00 -0.04 3.93 3.95 2ytdA7 GLU 17 H -0.08 -0.08 0.13 -0.55 8.60 8.01 2ytdA7 GLU 17 HA -0.18 0.14 0.40 -0.75 4.29 3.90 2ytdA7 GLU 17 HB2 -1.11 -0.14 0.14 -0.04 2.09 0.93 2ytdA7 GLU 17 HB3 -1.26 0.11 -0.01 -0.04 1.99 0.79 2ytdA7 GLU 17 HG2 -0.20 -0.07 0.07 -0.04 2.34 2.10 2ytdA7 GLU 17 HG3 -0.39 0.03 0.06 -0.04 2.34 2.01 2ytdA7 CYS 18 H 0.03 -0.18 -0.17 -0.55 8.50 7.63 2ytdA7 CYS 18 HA 0.06 0.30 0.87 -0.75 4.58 5.05 2ytdA7 CYS 18 HB2 0.15 0.06 -0.06 -0.04 2.97 3.08 2ytdA7 CYS 18 HB3 0.32 0.06 -0.08 -0.04 2.97 3.23 2ytdA7 GLY 19 H 0.11 -0.25 -0.09 -0.55 8.43 7.66 2ytdA7 GLY 19 HA2 0.02 0.31 0.18 -0.51 4.01 4.01 2ytdA7 GLY 19 HA3 0.02 0.26 0.87 -0.51 4.01 4.65 2ytdA7 LYS 20 H 0.05 -0.17 0.12 -0.55 8.42 7.87 2ytdA7 LYS 20 HA -0.14 0.21 0.83 -0.75 4.32 4.46 2ytdA7 LYS 20 HB2 -0.05 -0.01 0.01 -0.04 1.87 1.78 2ytdA7 LYS 20 HB3 -0.39 -0.04 0.04 -0.04 1.79 1.36 2ytdA7 LYS 20 HG2 -0.77 0.09 -0.07 -0.04 1.46 0.67 2ytdA7 LYS 20 HG3 -0.24 0.04 0.04 -0.04 1.46 1.26 2ytdA7 LYS 20 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.61 2ytdA7 LYS 20 HD3 -0.16 -0.03 -0.05 -0.04 1.68 1.40 2ytdA7 LYS 20 HE2 -0.35 -0.01 -0.03 -0.04 2.99 2.57 2ytdA7 LYS 20 HE3 -0.18 0.02 -0.01 -0.04 2.99 2.78 2ytdA7 ALA 21 H -0.26 0.21 0.22 -0.55 8.40 8.02 2ytdA7 ALA 21 HA 0.00 0.21 1.08 -0.75 4.34 4.87 2ytdA7 ALA 21 HB3 -0.07 0.02 0.04 -0.04 1.41 1.36 2ytdA7 PHE 22 H 0.20 0.54 0.23 -0.55 8.34 8.76 2ytdA7 PHE 22 HA -0.27 0.21 0.90 -0.75 4.62 4.70 2ytdA7 PHE 22 HB2 -0.02 0.05 -0.05 -0.04 3.15 3.09 2ytdA7 PHE 22 HB3 -0.01 -0.16 0.09 -0.04 3.06 2.93 2ytdA7 PHE 22 HD2 -0.04 0.02 -0.10 -0.04 7.28 7.12 2ytdA7 PHE 22 HE2 -0.38 0.01 -0.10 -0.04 7.38 6.86 2ytdA7 PHE 22 HZ -0.38 0.00 -0.07 -0.04 7.32 6.83 2ytdA7 HIS 23 H -0.08 0.11 0.14 -0.55 8.41 8.03 2ytdA7 HIS 23 HA 0.10 0.16 0.63 -0.75 4.63 4.78 2ytdA7 HIS 23 HB2 -0.03 -0.07 0.15 -0.04 3.26 3.26 2ytdA7 HIS 23 HB3 0.03 0.05 0.06 -0.04 3.20 3.29 2ytdA7 HIS 23 HD2 0.14 -0.01 0.08 -0.04 6.97 7.13 2ytdA7 HIS 23 HE1 0.01 0.04 -0.03 -0.04 7.75 7.73 2ytdA7 ARG 24 H -0.04 0.06 0.12 -0.55 8.46 8.04 2ytdA7 ARG 24 HA -0.01 0.26 0.90 -0.75 4.34 4.73 2ytdA7 ARG 24 HB2 -0.46 -0.06 0.11 -0.04 1.90 1.44 2ytdA7 ARG 24 HB3 -0.15 -0.01 0.05 -0.04 1.80 1.66 2ytdA7 ARG 24 HG2 -0.04 0.10 -0.05 -0.04 1.67 1.65 2ytdA7 ARG 24 HG3 -0.13 -0.04 -0.06 -0.04 1.67 1.40 2ytdA7 ARG 24 HD2 -0.07 0.07 -0.00 -0.04 3.22 3.17 2ytdA7 ARG 24 HD3 -0.22 -0.01 0.02 -0.04 3.22 2.96 2ytdA7 HIS 25 H -0.56 0.25 0.13 -0.55 8.41 7.68 2ytdA7 HIS 25 HA -0.81 0.11 0.31 -0.75 4.63 3.48 2ytdA7 HIS 25 HB2 -1.60 0.10 0.12 -0.04 3.26 1.84 2ytdA7 HIS 25 HB3 -0.44 -0.06 0.15 -0.04 3.20 2.80 2ytdA7 HIS 25 HD2 0.06 0.05 -0.01 -0.04 6.97 7.02 2ytdA7 HIS 25 HE1 -0.04 0.05 -0.06 -0.04 7.75 7.65 2ytdA7 THR 26 H -0.07 0.12 -0.12 -0.55 8.28 7.66 2ytdA7 THR 26 HA -0.06 0.08 0.32 -0.75 4.39 3.97 2ytdA7 THR 26 HB 0.05 -0.05 0.01 -0.04 4.32 4.29 2ytdA7 THR 26 HG23 0.02 0.02 -0.05 -0.04 1.22 1.18 2ytdA7 HIS 27 H 0.01 0.08 -0.37 -0.55 8.41 7.59 2ytdA7 HIS 27 HA -0.18 0.05 0.36 -0.75 4.63 4.10 2ytdA7 HIS 27 HB2 -0.05 0.16 0.17 -0.04 3.26 3.50 2ytdA7 HIS 27 HB3 -0.09 0.02 0.01 -0.04 3.20 3.10 2ytdA7 HIS 27 HD2 -0.03 -0.06 -0.04 -0.04 6.97 6.79 2ytdA7 HIS 27 HE1 0.11 0.04 0.03 -0.04 7.75 7.89 2ytdA7 LEU 28 H -0.32 0.37 -0.10 -0.55 8.37 7.77 2ytdA7 LEU 28 HA -1.33 0.00 0.36 -0.75 4.35 2.63 2ytdA7 LEU 28 HB2 -0.03 0.01 0.04 -0.04 1.64 1.62 2ytdA7 LEU 28 HB3 -0.34 0.12 0.17 -0.04 1.64 1.55 2ytdA7 LEU 28 HG -0.10 -0.02 -0.38 -0.04 1.64 1.10 2ytdA7 LEU 28 HD13 0.18 -0.00 -0.13 -0.04 0.93 0.94 2ytdA7 LEU 28 HD23 0.09 -0.02 -0.22 -0.04 0.89 0.71 2ytdA7 ASN 29 H -0.45 0.54 -0.08 -0.55 8.53 7.99 2ytdA7 ASN 29 HA -0.16 -0.00 0.34 -0.75 4.76 4.18 2ytdA7 ASN 29 HB2 -0.41 -0.04 0.03 -0.04 2.88 2.42 2ytdA7 ASN 29 HB3 -0.15 0.07 0.10 -0.04 2.79 2.77 2ytdA7 ASN 29 HD21 0.11 -0.05 -0.03 -0.04 7.03 7.02 2ytdA7 ASN 29 HD22 0.05 0.02 -0.03 -0.04 7.74 7.74 2ytdA7 GLU 30 H -0.18 0.55 -0.10 -0.55 8.60 8.33 2ytdA7 GLU 30 HA -0.09 0.02 0.36 -0.75 4.29 3.83 2ytdA7 GLU 30 HB2 -0.16 0.14 0.13 -0.04 2.09 2.16 2ytdA7 GLU 30 HB3 -0.10 -0.03 0.03 -0.04 1.99 1.85 2ytdA7 GLU 30 HG2 -0.06 -0.01 0.04 -0.04 2.34 2.26 2ytdA7 GLU 30 HG3 -0.08 0.06 0.06 -0.04 2.34 2.33 2ytdA7 HIS 31 H -0.21 0.40 -0.41 -0.55 8.41 7.64 2ytdA7 HIS 31 HA -0.10 0.02 0.51 -0.75 4.63 4.30 2ytdA7 HIS 31 HB2 -0.16 -0.04 0.08 -0.04 3.26 3.10 2ytdA7 HIS 31 HB3 -0.57 0.20 0.26 -0.04 3.20 3.04 2ytdA7 HIS 31 HD2 0.14 0.02 -0.12 -0.04 6.97 6.96 2ytdA7 HIS 31 HE1 0.13 0.01 -0.05 -0.04 7.75 7.80 2ytdA7 ARG 32 H 0.02 0.69 0.07 -0.55 8.46 8.69 2ytdA7 ARG 32 HA 0.14 -0.10 0.33 -0.75 4.34 3.95 2ytdA7 ARG 32 HB2 -0.00 0.27 0.12 -0.04 1.90 2.25 2ytdA7 ARG 32 HB3 0.08 -0.06 0.07 -0.04 1.80 1.85 2ytdA7 ARG 32 HG2 0.21 -0.15 0.05 -0.04 1.67 1.74 2ytdA7 ARG 32 HG3 0.04 0.18 -0.07 -0.04 1.67 1.78 2ytdA7 ARG 32 HD2 0.03 0.05 -0.01 -0.04 3.22 3.25 2ytdA7 ARG 32 HD3 0.07 -0.05 0.00 -0.04 3.22 3.20 2ytdA7 ARG 33 H -0.12 0.27 -1.09 -0.55 8.46 6.96 2ytdA7 ARG 33 HA -0.06 0.08 0.34 -0.75 4.34 3.95 2ytdA7 ARG 33 HB2 -0.11 0.18 0.18 -0.04 1.90 2.10 2ytdA7 ARG 33 HB3 -0.07 -0.04 -0.02 -0.04 1.80 1.62 2ytdA7 ARG 33 HG2 -0.05 -0.04 0.05 -0.04 1.67 1.59 2ytdA7 ARG 33 HG3 -0.07 0.12 0.14 -0.04 1.67 1.82 2ytdA7 ARG 33 HD2 -0.05 -0.01 0.07 -0.04 3.22 3.19 2ytdA7 ARG 33 HD3 -0.04 -0.00 0.04 -0.04 3.22 3.17 2ytdA7 ILE 34 H -0.31 0.56 -0.02 -0.55 8.25 7.94 2ytdA7 ILE 34 HA -0.17 0.00 0.29 -0.75 4.18 3.55 2ytdA7 ILE 34 HB -0.28 -0.04 0.08 -0.04 1.89 1.61 2ytdA7 ILE 34 HG12 -1.10 0.26 -0.03 -0.04 1.49 0.57 2ytdA7 ILE 34 HG13 -1.54 0.04 -0.36 -0.04 1.21 -0.68 2ytdA7 ILE 34 HG23 -0.26 0.03 0.11 -0.04 0.93 0.77 2ytdA7 ILE 34 HD13 -0.45 -0.04 -0.08 -0.04 0.88 0.27 2ytdA7 HIS 35 H -0.28 0.39 -0.86 -0.55 8.41 7.12 2ytdA7 HIS 35 HA -0.02 0.11 0.80 -0.75 4.63 4.76 2ytdA7 HIS 35 HB2 -0.02 0.15 0.10 -0.04 3.26 3.44 2ytdA7 HIS 35 HB3 -0.01 -0.05 0.09 -0.04 3.20 3.19 2ytdA7 HIS 35 HD2 -0.01 0.10 -0.11 -0.04 6.97 6.91 2ytdA7 HIS 35 HE1 0.29 -0.15 -0.04 -0.04 7.75 7.80 2ytdA7 THR 36 H -0.01 0.36 0.06 -0.55 8.28 8.15 2ytdA7 THR 36 HA 0.03 0.12 0.90 -0.75 4.39 4.69 2ytdA7 THR 36 HB 0.03 -0.04 -0.03 -0.04 4.32 4.23 2ytdA7 THR 36 HG23 -0.00 0.04 0.01 -0.04 1.22 1.23 2ytdA7 GLY 37 H 0.03 0.15 -0.14 -0.55 8.43 7.93 2ytdA7 GLY 37 HA2 0.01 0.16 0.85 -0.51 4.01 4.53 2ytdA7 GLY 37 HA3 0.03 0.00 0.25 -0.51 4.01 3.79 2ytdA7 TYR 38 H 0.11 0.15 0.10 -0.55 8.29 8.10 2ytdA7 TYR 38 HA -0.01 0.14 0.73 -0.75 4.56 4.67 2ytdA7 TYR 38 HB2 -0.01 0.06 -0.15 -0.04 3.06 2.93 2ytdA7 TYR 38 HB3 -0.00 -0.03 0.03 -0.04 2.98 2.93 2ytdA7 TYR 38 HD2 -0.00 0.00 -0.16 -0.04 7.15 6.95 2ytdA7 TYR 38 HE2 -0.00 -0.04 -0.10 -0.04 6.85 6.66 2ytdA7 ARG 39 H -0.52 0.22 0.12 -0.55 8.46 7.73 2ytdA7 ARG 39 HA -0.09 0.19 0.91 -0.75 4.34 4.59 2ytdA7 ARG 39 HB2 -0.14 -0.02 0.01 -0.04 1.90 1.71 2ytdA7 ARG 39 HB3 -0.09 0.09 0.06 -0.04 1.80 1.82 2ytdA7 ARG 39 HG2 -0.02 0.10 -0.07 -0.04 1.67 1.63 2ytdA7 ARG 39 HG3 -0.05 -0.11 -0.38 -0.04 1.67 1.08 2ytdA7 ARG 39 HD2 -0.04 -0.00 -0.05 -0.04 3.22 3.08 2ytdA7 ARG 39 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.15 2ytdA7 PRO 40 HA -0.08 0.04 0.42 -0.51 4.44 4.31 2ytdA7 PRO 40 HB2 -0.01 -0.03 -0.07 -0.04 2.28 2.13 2ytdA7 PRO 40 HB3 0.03 0.02 0.08 -0.04 2.02 2.11 2ytdA7 PRO 40 HG2 -0.02 0.06 -0.01 -0.04 2.03 2.01 2ytdA7 PRO 40 HG3 0.01 0.03 0.05 -0.04 2.03 2.08 2ytdA7 PRO 40 HD2 -0.04 0.11 0.22 -0.04 3.68 3.93 2ytdA7 PRO 40 HD3 0.01 0.15 0.17 -0.04 3.65 3.94 2ytdA7 SER 41 H -0.03 0.06 0.13 -0.55 8.46 8.07 2ytdA7 SER 41 HA -0.05 0.14 0.54 -0.75 4.49 4.36 2ytdA7 SER 41 HB2 -0.03 -0.01 0.12 -0.04 3.95 4.00 2ytdA7 SER 41 HB3 -0.01 -0.08 0.18 -0.04 3.93 3.98 2ytdA7 GLY 42 H -0.01 0.03 0.01 -0.55 8.43 7.92 2ytdA7 GLY 42 HA2 -0.01 0.03 0.28 -0.51 4.01 3.80 2ytdA7 GLY 42 HA3 -0.01 0.24 0.75 -0.51 4.01 4.49 2ytdA7 PRO 43 HA 0.00 0.08 0.40 -0.51 4.44 4.41 2ytdA7 PRO 43 HB2 0.00 0.02 0.01 -0.04 2.28 2.27 2ytdA7 PRO 43 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 2ytdA7 PRO 43 HG2 -0.00 0.04 0.03 -0.04 2.03 2.05 2ytdA7 PRO 43 HG3 0.00 0.06 0.06 -0.04 2.03 2.11 2ytdA7 PRO 43 HD2 -0.00 0.16 0.20 -0.04 3.68 3.99 2ytdA7 PRO 43 HD3 0.00 0.13 0.14 -0.04 3.65 3.87 2ytdA7 SER 44 H -0.00 0.11 -0.40 -0.55 8.46 7.63 2ytdA7 SER 44 HA -0.00 0.08 0.74 -0.75 4.49 4.55 2ytdA7 SER 44 HB2 -0.00 -0.01 0.01 -0.04 3.95 3.90 2ytdA7 SER 44 HB3 -0.00 0.05 0.04 -0.04 3.93 3.98 2ytdA7 SER 45 H -0.00 0.13 0.13 -0.55 8.46 8.18 2ytdA7 SER 45 HA -0.00 0.00 0.30 -0.75 4.49 4.04 2ytdA7 SER 45 HB2 -0.00 -0.08 -0.29 -0.04 3.95 3.54 2ytdA7 SER 45 HB3 -0.00 0.19 0.29 -0.04 3.93 4.37 2ytdA7 GLY 46 H -0.00 0.07 -0.18 -0.55 8.43 7.78 2ytdA7 GLY 46 HA2 0.00 0.01 0.12 -0.51 4.01 3.63 2ytdA7 GLY 46 HA3 0.00 0.10 0.24 -0.51 4.01 3.83