============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 13 1.000 -6.924 -2.614 -0.767 -99.200 -91.000 TYR 22 0.840 1.467 -0.343 2.620 -99.200 -91.000 HIS 27 0.900 -1.962 2.135 6.651 -99.200 -91.000 HIS 31 0.900 4.698 2.110 -0.631 -99.200 -91.000 HIS 35 0.900 7.176 3.839 -5.035 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytgA6 GLY 1 HA2 -0.00 -0.04 0.13 -0.51 4.01 3.59 2ytgA6 GLY 1 HA3 -0.00 -0.07 0.21 -0.51 4.01 3.65 2ytgA6 SER 2 H -0.00 0.10 0.11 -0.55 8.46 8.12 2ytgA6 SER 2 HA -0.00 0.20 0.94 -0.75 4.49 4.88 2ytgA6 SER 2 HB2 -0.00 0.02 0.11 -0.04 3.95 4.04 2ytgA6 SER 2 HB3 -0.00 -0.02 -0.03 -0.04 3.93 3.84 2ytgA6 SER 3 H -0.00 0.15 0.17 -0.55 8.46 8.23 2ytgA6 SER 3 HA -0.00 0.19 0.88 -0.75 4.49 4.80 2ytgA6 SER 3 HB2 -0.00 0.04 -0.03 -0.04 3.95 3.92 2ytgA6 SER 3 HB3 -0.00 -0.00 0.05 -0.04 3.93 3.93 2ytgA6 GLY 4 H -0.00 0.17 0.04 -0.55 8.43 8.09 2ytgA6 GLY 4 HA2 -0.00 0.07 0.35 -0.51 4.01 3.92 2ytgA6 GLY 4 HA3 -0.00 0.05 0.42 -0.51 4.01 3.97 2ytgA6 SER 5 H -0.00 0.25 0.09 -0.55 8.46 8.25 2ytgA6 SER 5 HA -0.01 0.14 0.97 -0.75 4.49 4.84 2ytgA6 SER 5 HB2 -0.01 -0.01 -0.02 -0.04 3.95 3.88 2ytgA6 SER 5 HB3 -0.01 0.02 -0.10 -0.04 3.93 3.81 2ytgA6 SER 6 H -0.01 0.14 0.13 -0.55 8.46 8.18 2ytgA6 SER 6 HA -0.01 0.15 0.63 -0.75 4.49 4.51 2ytgA6 SER 6 HB2 -0.01 -0.02 0.17 -0.04 3.95 4.05 2ytgA6 SER 6 HB3 -0.01 0.03 -0.01 -0.04 3.93 3.91 2ytgA6 GLY 7 H -0.01 0.10 0.12 -0.55 8.43 8.09 2ytgA6 GLY 7 HA2 -0.01 0.07 0.30 -0.51 4.01 3.86 2ytgA6 GLY 7 HA3 -0.01 0.13 0.37 -0.51 4.01 3.98 2ytgA6 THR 8 H -0.02 0.25 0.06 -0.55 8.28 8.01 2ytgA6 THR 8 HA -0.02 0.14 0.97 -0.75 4.39 4.72 2ytgA6 THR 8 HB -0.03 0.02 0.20 -0.04 4.32 4.47 2ytgA6 THR 8 HG23 -0.04 -0.00 -0.03 -0.04 1.22 1.11 2ytgA6 GLY 9 H -0.03 0.13 -0.02 -0.55 8.43 7.97 2ytgA6 GLY 9 HA2 -0.03 0.02 0.32 -0.51 4.01 3.80 2ytgA6 GLY 9 HA3 -0.04 0.10 0.43 -0.51 4.01 3.99 2ytgA6 GLU 10 H -0.05 0.13 0.00 -0.55 8.60 8.14 2ytgA6 GLU 10 HA -0.04 0.23 0.83 -0.75 4.29 4.55 2ytgA6 GLU 10 HB2 -0.03 -0.01 -0.15 -0.04 2.09 1.85 2ytgA6 GLU 10 HB3 -0.04 -0.03 0.16 -0.04 1.99 2.04 2ytgA6 GLU 10 HG2 -0.04 -0.03 -0.03 -0.04 2.34 2.20 2ytgA6 GLU 10 HG3 -0.05 0.04 -0.18 -0.04 2.34 2.11 2ytgA6 LYS 11 H -0.06 0.21 -0.04 -0.55 8.42 7.98 2ytgA6 LYS 11 HA -0.14 0.19 0.83 -0.75 4.32 4.45 2ytgA6 LYS 11 HB2 -0.05 0.07 0.06 -0.04 1.87 1.91 2ytgA6 LYS 11 HB3 -0.09 0.19 -0.03 -0.04 1.79 1.81 2ytgA6 LYS 11 HG2 -0.05 -0.12 -0.38 -0.04 1.46 0.86 2ytgA6 LYS 11 HG3 -0.07 0.02 -0.20 -0.04 1.46 1.16 2ytgA6 LYS 11 HD2 -0.06 -0.16 -0.24 -0.04 1.69 1.20 2ytgA6 LYS 11 HD3 -0.07 0.05 -0.12 -0.04 1.68 1.51 2ytgA6 LYS 11 HE2 -0.07 -0.03 -0.11 -0.04 2.99 2.75 2ytgA6 LYS 11 HE3 -0.06 0.01 -0.06 -0.04 2.99 2.84 2ytgA6 PRO 12 HA -0.19 0.09 0.39 -0.51 4.44 4.22 2ytgA6 PRO 12 HB2 -0.73 -0.00 0.05 -0.04 2.28 1.55 2ytgA6 PRO 12 HB3 -0.31 0.02 0.12 -0.04 2.02 1.82 2ytgA6 PRO 12 HG2 -1.90 0.05 0.07 -0.04 2.03 0.21 2ytgA6 PRO 12 HG3 -0.52 0.03 0.13 -0.04 2.03 1.63 2ytgA6 PRO 12 HD2 -0.37 0.09 0.32 -0.04 3.68 3.69 2ytgA6 PRO 12 HD3 -0.26 0.18 0.27 -0.04 3.65 3.80 2ytgA6 PHE 13 H -0.28 0.14 -0.37 -0.55 8.34 7.27 2ytgA6 PHE 13 HA 0.05 0.20 0.91 -0.75 4.62 5.02 2ytgA6 PHE 13 HB2 0.10 0.03 -0.01 -0.04 3.15 3.23 2ytgA6 PHE 13 HB3 0.08 -0.04 0.02 -0.04 3.06 3.07 2ytgA6 PHE 13 HD2 0.06 0.15 -0.41 -0.04 7.28 7.03 2ytgA6 PHE 13 HE2 0.03 0.01 -0.13 -0.04 7.38 7.25 2ytgA6 PHE 13 HZ 0.02 -0.01 -0.01 -0.04 7.32 7.28 2ytgA6 LYS 14 H 0.20 0.26 0.13 -0.55 8.42 8.46 2ytgA6 LYS 14 HA 0.14 0.05 0.71 -0.75 4.32 4.47 2ytgA6 LYS 14 HB2 0.06 0.12 -0.28 -0.04 1.87 1.73 2ytgA6 LYS 14 HB3 0.07 0.01 -0.09 -0.04 1.79 1.74 2ytgA6 LYS 14 HG2 0.07 0.02 -0.33 -0.04 1.46 1.18 2ytgA6 LYS 14 HG3 0.04 -0.01 -0.15 -0.04 1.46 1.30 2ytgA6 LYS 14 HD2 0.02 0.03 -0.12 -0.04 1.69 1.58 2ytgA6 LYS 14 HD3 0.04 -0.01 -0.18 -0.04 1.68 1.49 2ytgA6 LYS 14 HE2 0.04 0.02 -0.26 -0.04 2.99 2.75 2ytgA6 LYS 14 HE3 0.03 -0.01 -0.13 -0.04 2.99 2.84 2ytgA6 CYS 15 H 0.17 0.60 0.15 -0.55 8.50 8.87 2ytgA6 CYS 15 HA 0.17 0.10 0.66 -0.75 4.58 4.75 2ytgA6 CYS 15 HB2 0.45 0.09 0.15 -0.04 2.97 3.62 2ytgA6 CYS 15 HB3 0.31 -0.01 0.41 -0.04 2.97 3.64 2ytgA6 GLY 16 H 0.08 0.25 0.17 -0.55 8.43 8.38 2ytgA6 GLY 16 HA2 0.04 0.16 0.54 -0.51 4.01 4.24 2ytgA6 GLY 16 HA3 0.03 0.08 0.37 -0.51 4.01 3.98 2ytgA6 GLU 17 H 0.02 -0.01 -0.60 -0.55 8.60 7.47 2ytgA6 GLU 17 HA -0.09 0.26 0.85 -0.75 4.29 4.55 2ytgA6 GLU 17 HB2 -0.40 -0.10 -0.01 -0.04 2.09 1.54 2ytgA6 GLU 17 HB3 -0.45 0.09 0.00 -0.04 1.99 1.59 2ytgA6 GLU 17 HG2 -0.06 0.12 -0.09 -0.04 2.34 2.26 2ytgA6 GLU 17 HG3 -0.01 -0.20 -0.52 -0.04 2.34 1.58 2ytgA6 CYS 18 H 0.01 -0.19 0.11 -0.55 8.50 7.88 2ytgA6 CYS 18 HA -0.02 0.29 0.94 -0.75 4.58 5.03 2ytgA6 CYS 18 HB2 0.11 0.07 0.01 -0.04 2.97 3.12 2ytgA6 CYS 18 HB3 0.00 0.04 -0.09 -0.04 2.97 2.89 2ytgA6 GLY 19 H 0.13 -0.18 0.24 -0.55 8.43 8.08 2ytgA6 GLY 19 HA2 0.05 0.09 0.31 -0.51 4.01 3.95 2ytgA6 GLY 19 HA3 0.03 0.27 0.98 -0.51 4.01 4.78 2ytgA6 LYS 20 H 0.16 -0.02 0.27 -0.55 8.42 8.27 2ytgA6 LYS 20 HA -0.09 0.25 1.03 -0.75 4.32 4.75 2ytgA6 LYS 20 HB2 0.04 -0.10 0.14 -0.04 1.87 1.90 2ytgA6 LYS 20 HB3 -0.33 0.08 -0.02 -0.04 1.79 1.48 2ytgA6 LYS 20 HG2 -0.07 0.11 -0.03 -0.04 1.46 1.43 2ytgA6 LYS 20 HG3 0.10 -0.04 -0.17 -0.04 1.46 1.31 2ytgA6 LYS 20 HD2 -0.37 -0.02 -0.02 -0.04 1.69 1.23 2ytgA6 LYS 20 HD3 -0.13 0.03 -0.01 -0.04 1.68 1.53 2ytgA6 LYS 20 HE2 0.06 0.03 -0.05 -0.04 2.99 2.99 2ytgA6 LYS 20 HE3 0.23 -0.00 -0.04 -0.04 2.99 3.13 2ytgA6 SER 21 H -0.20 0.24 0.19 -0.55 8.46 8.14 2ytgA6 SER 21 HA 0.09 0.05 0.95 -0.75 4.49 4.84 2ytgA6 SER 21 HB2 -0.01 0.19 0.18 -0.04 3.95 4.27 2ytgA6 SER 21 HB3 -0.01 -0.03 0.06 -0.04 3.93 3.91 2ytgA6 TYR 22 H 0.21 0.45 0.13 -0.55 8.29 8.53 2ytgA6 TYR 22 HA 0.01 0.15 0.73 -0.75 4.56 4.70 2ytgA6 TYR 22 HB2 0.16 0.00 -0.12 -0.04 3.06 3.07 2ytgA6 TYR 22 HB3 0.10 -0.14 0.01 -0.04 2.98 2.91 2ytgA6 TYR 22 HD2 0.06 -0.09 -0.24 -0.04 7.15 6.84 2ytgA6 TYR 22 HE2 -0.25 -0.03 -0.10 -0.04 6.85 6.43 2ytgA6 ASN 23 H 0.08 0.16 0.16 -0.55 8.53 8.37 2ytgA6 ASN 23 HA -0.04 0.13 0.63 -0.75 4.76 4.73 2ytgA6 ASN 23 HB2 -0.02 -0.03 0.14 -0.04 2.88 2.93 2ytgA6 ASN 23 HB3 -0.01 0.03 0.04 -0.04 2.79 2.81 2ytgA6 ASN 23 HD21 -0.05 -0.00 0.03 -0.04 7.03 6.97 2ytgA6 ASN 23 HD22 -0.05 0.03 -0.01 -0.04 7.74 7.66 2ytgA6 GLN 24 H 0.14 0.01 -0.01 -0.55 8.47 8.07 2ytgA6 GLN 24 HA 0.29 0.27 0.87 -0.75 4.36 5.04 2ytgA6 GLN 24 HB2 0.07 -0.00 0.04 -0.04 2.15 2.21 2ytgA6 GLN 24 HB3 0.17 -0.10 0.04 -0.04 2.02 2.09 2ytgA6 GLN 24 HG2 0.07 0.06 -0.01 -0.04 2.40 2.48 2ytgA6 GLN 24 HG3 0.08 0.10 -0.04 -0.04 2.39 2.49 2ytgA6 GLN 24 HE21 0.01 0.07 -0.07 -0.04 6.97 6.93 2ytgA6 GLN 24 HE22 -0.04 0.03 -0.04 -0.04 7.69 7.60 2ytgA6 ARG 25 H 0.08 0.23 0.16 -0.55 8.46 8.39 2ytgA6 ARG 25 HA -0.48 0.17 0.54 -0.75 4.34 3.82 2ytgA6 ARG 25 HB2 -0.14 -0.01 0.17 -0.04 1.90 1.89 2ytgA6 ARG 25 HB3 -0.27 0.05 0.02 -0.04 1.80 1.56 2ytgA6 ARG 25 HG2 -1.09 0.05 0.02 -0.04 1.67 0.60 2ytgA6 ARG 25 HG3 -0.82 0.01 0.01 -0.04 1.67 0.84 2ytgA6 ARG 25 HD2 -0.06 -0.01 0.05 -0.04 3.22 3.15 2ytgA6 ARG 25 HD3 -0.17 0.02 0.02 -0.04 3.22 3.05 2ytgA6 VAL 26 H 0.01 0.15 0.03 -0.55 8.24 7.88 2ytgA6 VAL 26 HA -0.07 0.11 0.36 -0.75 4.13 3.78 2ytgA6 VAL 26 HB -0.01 0.03 0.11 -0.04 2.12 2.21 2ytgA6 VAL 26 HG13 0.10 0.00 -0.11 -0.04 0.97 0.92 2ytgA6 VAL 26 HG23 -0.07 0.03 0.06 -0.04 0.95 0.93 2ytgA6 HIS 27 H 0.09 -0.00 -1.17 -0.55 8.41 6.78 2ytgA6 HIS 27 HA -0.18 0.22 0.63 -0.75 4.63 4.55 2ytgA6 HIS 27 HB2 0.02 0.01 -0.04 -0.04 3.26 3.21 2ytgA6 HIS 27 HB3 -0.29 0.05 -0.07 -0.04 3.20 2.85 2ytgA6 HIS 27 HD2 0.02 -0.11 -0.16 -0.04 6.97 6.67 2ytgA6 HIS 27 HE1 0.05 0.05 -0.02 -0.04 7.75 7.79 2ytgA6 LEU 28 H -0.07 0.28 -0.10 -0.55 8.37 7.94 2ytgA6 LEU 28 HA -0.21 0.15 0.55 -0.75 4.35 4.08 2ytgA6 LEU 28 HB2 0.14 0.04 0.03 -0.04 1.64 1.81 2ytgA6 LEU 28 HB3 -0.07 0.06 0.20 -0.04 1.64 1.78 2ytgA6 LEU 28 HG 0.06 -0.01 -0.25 -0.04 1.64 1.40 2ytgA6 LEU 28 HD13 0.28 -0.02 -0.10 -0.04 0.93 1.05 2ytgA6 LEU 28 HD23 0.08 -0.01 -0.08 -0.04 0.89 0.85 2ytgA6 THR 29 H -0.10 0.51 0.10 -0.55 8.28 8.24 2ytgA6 THR 29 HA -0.05 0.07 0.38 -0.75 4.39 4.04 2ytgA6 THR 29 HB -0.08 0.02 0.09 -0.04 4.32 4.31 2ytgA6 THR 29 HG23 -0.08 -0.03 -0.13 -0.04 1.22 0.94 2ytgA6 GLN 30 H -0.12 0.14 -0.57 -0.55 8.47 7.37 2ytgA6 GLN 30 HA -0.09 0.10 0.42 -0.75 4.36 4.03 2ytgA6 GLN 30 HB2 -0.18 0.08 0.01 -0.04 2.15 2.02 2ytgA6 GLN 30 HB3 -0.12 0.00 0.04 -0.04 2.02 1.90 2ytgA6 GLN 30 HG2 -0.09 -0.02 0.02 -0.04 2.40 2.27 2ytgA6 GLN 30 HG3 -0.11 -0.07 0.03 -0.04 2.39 2.20 2ytgA6 GLN 30 HE21 -0.08 -0.02 0.01 -0.04 6.97 6.84 2ytgA6 GLN 30 HE22 -0.10 -0.03 0.00 -0.04 7.69 7.52 2ytgA6 HIS 31 H -0.07 0.19 -0.72 -0.55 8.41 7.26 2ytgA6 HIS 31 HA -0.13 0.16 0.72 -0.75 4.63 4.63 2ytgA6 HIS 31 HB2 -0.25 0.04 0.08 -0.04 3.26 3.09 2ytgA6 HIS 31 HB3 -0.22 0.09 0.23 -0.04 3.20 3.26 2ytgA6 HIS 31 HD2 0.21 -0.02 -0.04 -0.04 6.97 7.08 2ytgA6 HIS 31 HE1 0.14 0.03 -0.04 -0.04 7.75 7.84 2ytgA6 GLN 32 H -0.04 0.63 0.09 -0.55 8.47 8.60 2ytgA6 GLN 32 HA -0.13 0.00 0.38 -0.75 4.36 3.87 2ytgA6 GLN 32 HB2 -0.02 0.10 0.08 -0.04 2.15 2.26 2ytgA6 GLN 32 HB3 0.03 -0.01 0.05 -0.04 2.02 2.06 2ytgA6 GLN 32 HG2 0.13 -0.10 0.03 -0.04 2.40 2.42 2ytgA6 GLN 32 HG3 0.09 0.22 0.04 -0.04 2.39 2.70 2ytgA6 GLN 32 HE21 0.07 -0.04 0.00 -0.04 6.97 6.96 2ytgA6 GLN 32 HE22 0.04 0.02 -0.02 -0.04 7.69 7.69 2ytgA6 ARG 33 H -0.13 0.21 -0.64 -0.55 8.46 7.35 2ytgA6 ARG 33 HA -0.07 0.06 0.40 -0.75 4.34 3.97 2ytgA6 ARG 33 HB2 -0.06 -0.01 0.07 -0.04 1.90 1.86 2ytgA6 ARG 33 HB3 -0.08 0.07 0.07 -0.04 1.80 1.82 2ytgA6 ARG 33 HG2 -0.11 0.22 -0.08 -0.04 1.67 1.66 2ytgA6 ARG 33 HG3 -0.09 0.06 -0.44 -0.04 1.67 1.15 2ytgA6 ARG 33 HD2 -0.06 -0.10 0.00 -0.04 3.22 3.03 2ytgA6 ARG 33 HD3 -0.07 -0.06 0.04 -0.04 3.22 3.10 2ytgA6 VAL 34 H -0.31 0.36 -0.43 -0.55 8.24 7.30 2ytgA6 VAL 34 HA -0.15 0.08 0.32 -0.75 4.13 3.63 2ytgA6 VAL 34 HB -0.18 -0.06 0.09 -0.04 2.12 1.93 2ytgA6 VAL 34 HG13 -0.16 0.00 0.11 -0.04 0.97 0.89 2ytgA6 VAL 34 HG23 -0.93 -0.04 -0.09 -0.04 0.95 -0.15 2ytgA6 HIS 35 H -0.30 0.29 -0.72 -0.55 8.41 7.13 2ytgA6 HIS 35 HA -0.04 0.13 0.75 -0.75 4.63 4.71 2ytgA6 HIS 35 HB2 -0.06 0.12 0.05 -0.04 3.26 3.33 2ytgA6 HIS 35 HB3 -0.04 -0.04 0.06 -0.04 3.20 3.14 2ytgA6 HIS 35 HD2 -0.13 -0.05 0.02 -0.04 6.97 6.77 2ytgA6 HIS 35 HE1 -0.00 -0.00 -0.10 -0.04 7.75 7.60 2ytgA6 THR 36 H -0.03 0.24 -0.19 -0.55 8.28 7.76 2ytgA6 THR 36 HA 0.01 0.09 0.90 -0.75 4.39 4.64 2ytgA6 THR 36 HB -0.01 -0.05 0.08 -0.04 4.32 4.30 2ytgA6 THR 36 HG23 0.02 -0.02 -0.07 -0.04 1.22 1.11 2ytgA6 GLY 37 H 0.00 0.15 -0.14 -0.55 8.43 7.90 2ytgA6 GLY 37 HA2 -0.01 0.00 0.25 -0.51 4.01 3.74 2ytgA6 GLY 37 HA3 -0.01 -0.04 0.28 -0.51 4.01 3.74 2ytgA6 GLU 38 H -0.02 0.11 0.12 -0.55 8.60 8.27 2ytgA6 GLU 38 HA -0.03 0.19 0.92 -0.75 4.29 4.61 2ytgA6 GLU 38 HB2 -0.02 0.01 -0.11 -0.04 2.09 1.93 2ytgA6 GLU 38 HB3 -0.02 -0.05 0.08 -0.04 1.99 1.97 2ytgA6 GLU 38 HG2 -0.02 0.17 -0.19 -0.04 2.34 2.26 2ytgA6 GLU 38 HG3 -0.03 -0.03 0.00 -0.04 2.34 2.25 2ytgA6 LYS 39 H -0.03 0.11 0.08 -0.55 8.42 8.03 2ytgA6 LYS 39 HA -0.02 0.05 0.32 -0.75 4.32 3.91 2ytgA6 LYS 39 HB2 -0.02 0.04 0.03 -0.04 1.87 1.88 2ytgA6 LYS 39 HB3 -0.03 -0.02 0.11 -0.04 1.79 1.81 2ytgA6 LYS 39 HG2 -0.02 -0.06 -0.04 -0.04 1.46 1.29 2ytgA6 LYS 39 HG3 -0.02 0.05 -0.35 -0.04 1.46 1.09 2ytgA6 LYS 39 HD2 -0.03 -0.00 -0.05 -0.04 1.69 1.57 2ytgA6 LYS 39 HD3 -0.03 -0.00 -0.01 -0.04 1.68 1.59 2ytgA6 LYS 39 HE2 -0.02 -0.00 -0.06 -0.04 2.99 2.87 2ytgA6 LYS 39 HE3 -0.02 -0.01 -0.09 -0.04 2.99 2.83 2ytgA6 PRO 40 HA -0.01 0.04 0.51 -0.51 4.44 4.47 2ytgA6 PRO 40 HB2 -0.01 0.09 -0.00 -0.04 2.28 2.32 2ytgA6 PRO 40 HB3 -0.01 0.01 0.12 -0.04 2.02 2.09 2ytgA6 PRO 40 HG2 -0.01 0.00 0.10 -0.04 2.03 2.08 2ytgA6 PRO 40 HG3 -0.01 0.01 0.08 -0.04 2.03 2.07 2ytgA6 PRO 40 HD2 -0.02 0.03 0.19 -0.04 3.68 3.85 2ytgA6 PRO 40 HD3 -0.01 0.14 0.15 -0.04 3.65 3.88 2ytgA6 SER 41 H -0.01 0.10 0.19 -0.55 8.46 8.19 2ytgA6 SER 41 HA -0.01 0.00 0.33 -0.75 4.49 4.05 2ytgA6 SER 41 HB2 -0.01 0.03 0.12 -0.04 3.95 4.05 2ytgA6 SER 41 HB3 -0.01 -0.04 0.12 -0.04 3.93 3.96 2ytgA6 GLY 42 H -0.01 0.06 0.08 -0.55 8.43 8.01 2ytgA6 GLY 42 HA2 -0.01 0.26 0.87 -0.51 4.01 4.62 2ytgA6 GLY 42 HA3 -0.01 0.01 0.37 -0.51 4.01 3.87 2ytgA6 PRO 43 HA -0.01 0.12 0.44 -0.51 4.44 4.48 2ytgA6 PRO 43 HB2 -0.01 0.03 0.05 -0.04 2.28 2.31 2ytgA6 PRO 43 HB3 -0.01 0.05 0.12 -0.04 2.02 2.15 2ytgA6 PRO 43 HG2 -0.01 0.03 0.02 -0.04 2.03 2.04 2ytgA6 PRO 43 HG3 -0.01 0.07 0.07 -0.04 2.03 2.12 2ytgA6 PRO 43 HD2 -0.01 0.11 0.21 -0.04 3.68 3.95 2ytgA6 PRO 43 HD3 -0.01 0.18 0.18 -0.04 3.65 3.96 2ytgA6 SER 44 H -0.01 0.08 -0.53 -0.55 8.46 7.46 2ytgA6 SER 44 HA -0.01 0.13 0.58 -0.75 4.49 4.45 2ytgA6 SER 44 HB2 -0.01 0.03 0.11 -0.04 3.95 4.04 2ytgA6 SER 44 HB3 -0.01 0.00 0.02 -0.04 3.93 3.91 2ytgA6 SER 45 H -0.01 0.30 -0.76 -0.55 8.46 7.45 2ytgA6 SER 45 HA -0.01 0.06 0.30 -0.75 4.49 4.09 2ytgA6 SER 45 HB2 -0.01 -0.04 0.07 -0.04 3.95 3.94 2ytgA6 SER 45 HB3 -0.01 0.01 -0.05 -0.04 3.93 3.85 2ytgA6 GLY 46 H -0.01 0.08 -0.22 -0.55 8.43 7.73 2ytgA6 GLY 46 HA2 -0.00 0.12 0.26 -0.51 4.01 3.88 2ytgA6 GLY 46 HA3 -0.00 0.01 0.13 -0.51 4.01 3.63