============================================================================= 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 -6.956 -2.372 -0.711 -99.200 -91.000 TYR 22 0.840 1.509 -0.153 2.394 -99.200 -91.000 HIS 27 0.900 -2.396 2.261 6.654 -99.200 -91.000 HIS 31 0.900 4.748 2.483 -0.630 -99.200 -91.000 HIS 35 0.900 7.319 3.752 -5.096 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytgA9 GLY 1 HA2 -0.00 -0.08 0.16 -0.51 4.01 3.58 2ytgA9 GLY 1 HA3 -0.00 -0.03 0.18 -0.51 4.01 3.65 2ytgA9 SER 2 H -0.00 0.01 0.08 -0.55 8.46 8.01 2ytgA9 SER 2 HA -0.00 0.13 0.49 -0.75 4.49 4.35 2ytgA9 SER 2 HB2 -0.00 0.00 0.10 -0.04 3.95 4.01 2ytgA9 SER 2 HB3 -0.00 -0.03 -0.00 -0.04 3.93 3.86 2ytgA9 SER 3 H -0.00 0.19 0.13 -0.55 8.46 8.24 2ytgA9 SER 3 HA -0.00 0.05 0.61 -0.75 4.49 4.40 2ytgA9 SER 3 HB2 -0.00 0.01 0.00 -0.04 3.95 3.92 2ytgA9 SER 3 HB3 -0.00 0.17 -0.18 -0.04 3.93 3.88 2ytgA9 GLY 4 H -0.00 0.16 -0.01 -0.55 8.43 8.02 2ytgA9 GLY 4 HA2 -0.00 0.22 0.71 -0.51 4.01 4.43 2ytgA9 GLY 4 HA3 -0.00 -0.05 0.37 -0.51 4.01 3.81 2ytgA9 SER 5 H -0.01 0.16 0.13 -0.55 8.46 8.19 2ytgA9 SER 5 HA -0.01 -0.02 0.37 -0.75 4.49 4.08 2ytgA9 SER 5 HB2 -0.00 -0.01 0.23 -0.04 3.95 4.13 2ytgA9 SER 5 HB3 -0.00 0.01 0.08 -0.04 3.93 3.98 2ytgA9 SER 6 H -0.01 0.05 -0.30 -0.55 8.46 7.66 2ytgA9 SER 6 HA -0.01 0.23 0.56 -0.75 4.49 4.52 2ytgA9 SER 6 HB2 -0.01 0.05 0.10 -0.04 3.95 4.06 2ytgA9 SER 6 HB3 -0.01 0.03 -0.03 -0.04 3.93 3.89 2ytgA9 GLY 7 H -0.01 0.40 -0.60 -0.55 8.43 7.68 2ytgA9 GLY 7 HA2 -0.01 -0.02 0.23 -0.51 4.01 3.71 2ytgA9 GLY 7 HA3 -0.01 0.09 0.34 -0.51 4.01 3.93 2ytgA9 THR 8 H -0.01 -0.08 -0.21 -0.55 8.28 7.43 2ytgA9 THR 8 HA -0.02 0.20 0.54 -0.75 4.39 4.37 2ytgA9 THR 8 HB -0.01 -0.10 0.12 -0.04 4.32 4.28 2ytgA9 THR 8 HG23 -0.02 0.02 -0.08 -0.04 1.22 1.10 2ytgA9 GLY 9 H -0.01 -0.07 0.04 -0.55 8.43 7.84 2ytgA9 GLY 9 HA2 -0.01 -0.01 0.28 -0.51 4.01 3.76 2ytgA9 GLY 9 HA3 -0.01 0.16 0.47 -0.51 4.01 4.12 2ytgA9 GLU 10 H -0.01 0.21 0.18 -0.55 8.60 8.43 2ytgA9 GLU 10 HA -0.02 0.17 0.71 -0.75 4.29 4.41 2ytgA9 GLU 10 HB2 -0.02 -0.04 -0.04 -0.04 2.09 1.95 2ytgA9 GLU 10 HB3 -0.03 0.05 -0.01 -0.04 1.99 1.96 2ytgA9 GLU 10 HG2 -0.02 0.10 -0.04 -0.04 2.34 2.35 2ytgA9 GLU 10 HG3 -0.01 -0.13 -0.53 -0.04 2.34 1.62 2ytgA9 LYS 11 H -0.02 0.22 0.11 -0.55 8.42 8.18 2ytgA9 LYS 11 HA -0.03 0.22 0.92 -0.75 4.32 4.67 2ytgA9 LYS 11 HB2 0.03 -0.01 -0.05 -0.04 1.87 1.80 2ytgA9 LYS 11 HB3 0.09 0.14 -0.09 -0.04 1.79 1.89 2ytgA9 LYS 11 HG2 0.07 -0.23 -0.80 -0.04 1.46 0.47 2ytgA9 LYS 11 HG3 0.03 0.10 -0.16 -0.04 1.46 1.38 2ytgA9 LYS 11 HD2 -0.01 -0.17 -0.57 -0.04 1.69 0.90 2ytgA9 LYS 11 HD3 -0.02 0.03 -0.31 -0.04 1.68 1.34 2ytgA9 LYS 11 HE2 -0.02 -0.03 -0.11 -0.04 2.99 2.79 2ytgA9 LYS 11 HE3 0.01 -0.01 -0.14 -0.04 2.99 2.81 2ytgA9 PRO 12 HA -0.24 0.07 0.41 -0.51 4.44 4.18 2ytgA9 PRO 12 HB2 -0.96 -0.01 0.03 -0.04 2.28 1.30 2ytgA9 PRO 12 HB3 -0.34 0.01 0.12 -0.04 2.02 1.77 2ytgA9 PRO 12 HG2 -1.18 0.04 0.07 -0.04 2.03 0.91 2ytgA9 PRO 12 HG3 -0.31 0.02 0.13 -0.04 2.03 1.83 2ytgA9 PRO 12 HD2 -0.06 0.18 0.32 -0.04 3.68 4.08 2ytgA9 PRO 12 HD3 -0.12 0.13 0.21 -0.04 3.65 3.83 2ytgA9 PHE 13 H -0.10 0.17 -0.32 -0.55 8.34 7.54 2ytgA9 PHE 13 HA 0.04 0.20 0.93 -0.75 4.62 5.03 2ytgA9 PHE 13 HB2 0.10 0.08 -0.04 -0.04 3.15 3.25 2ytgA9 PHE 13 HB3 0.07 -0.05 0.05 -0.04 3.06 3.09 2ytgA9 PHE 13 HD2 0.04 0.20 -0.26 -0.04 7.28 7.22 2ytgA9 PHE 13 HE2 0.01 0.09 0.03 -0.04 7.38 7.47 2ytgA9 PHE 13 HZ 0.01 0.01 0.02 -0.04 7.32 7.31 2ytgA9 LYS 14 H 0.21 0.24 0.17 -0.55 8.42 8.49 2ytgA9 LYS 14 HA 0.16 0.10 0.67 -0.75 4.32 4.49 2ytgA9 LYS 14 HB2 0.06 0.12 -0.34 -0.04 1.87 1.67 2ytgA9 LYS 14 HB3 0.07 -0.02 -0.14 -0.04 1.79 1.66 2ytgA9 LYS 14 HG2 0.06 0.02 -0.36 -0.04 1.46 1.14 2ytgA9 LYS 14 HG3 0.06 -0.02 -0.25 -0.04 1.46 1.21 2ytgA9 LYS 14 HD2 0.02 0.01 -0.11 -0.04 1.69 1.57 2ytgA9 LYS 14 HD3 0.03 -0.02 -0.14 -0.04 1.68 1.51 2ytgA9 LYS 14 HE2 0.03 -0.01 -0.17 -0.04 2.99 2.80 2ytgA9 LYS 14 HE3 0.02 0.07 -0.11 -0.04 2.99 2.93 2ytgA9 CYS 15 H 0.15 0.61 0.11 -0.55 8.50 8.82 2ytgA9 CYS 15 HA 0.14 0.12 0.89 -0.75 4.58 4.98 2ytgA9 CYS 15 HB2 0.35 0.09 0.12 -0.04 2.97 3.49 2ytgA9 CYS 15 HB3 0.24 -0.17 0.36 -0.04 2.97 3.36 2ytgA9 GLY 16 H 0.06 0.22 0.17 -0.55 8.43 8.33 2ytgA9 GLY 16 HA2 0.02 0.17 0.40 -0.51 4.01 4.09 2ytgA9 GLY 16 HA3 0.01 0.07 0.26 -0.51 4.01 3.85 2ytgA9 GLU 17 H -0.03 -0.05 -0.14 -0.55 8.60 7.84 2ytgA9 GLU 17 HA -0.16 0.13 0.37 -0.75 4.29 3.87 2ytgA9 GLU 17 HB2 -0.75 -0.14 0.08 -0.04 2.09 1.24 2ytgA9 GLU 17 HB3 -0.87 0.11 0.02 -0.04 1.99 1.21 2ytgA9 GLU 17 HG2 -0.05 -0.14 0.09 -0.04 2.34 2.21 2ytgA9 GLU 17 HG3 0.03 0.01 0.06 -0.04 2.34 2.40 2ytgA9 CYS 18 H -0.07 -0.15 -0.15 -0.55 8.50 7.58 2ytgA9 CYS 18 HA -0.03 0.28 0.88 -0.75 4.58 4.96 2ytgA9 CYS 18 HB2 0.13 0.06 -0.02 -0.04 2.97 3.10 2ytgA9 CYS 18 HB3 0.17 0.02 -0.06 -0.04 2.97 3.07 2ytgA9 GLY 19 H 0.10 -0.23 0.10 -0.55 8.43 7.85 2ytgA9 GLY 19 HA2 0.04 0.19 0.31 -0.51 4.01 4.04 2ytgA9 GLY 19 HA3 0.03 0.22 0.94 -0.51 4.01 4.69 2ytgA9 LYS 20 H 0.13 -0.12 0.24 -0.55 8.42 8.11 2ytgA9 LYS 20 HA -0.06 0.24 0.88 -0.75 4.32 4.62 2ytgA9 LYS 20 HB2 -0.05 -0.11 0.13 -0.04 1.87 1.79 2ytgA9 LYS 20 HB3 -0.25 0.08 -0.05 -0.04 1.79 1.52 2ytgA9 LYS 20 HG2 -0.09 0.09 -0.03 -0.04 1.46 1.39 2ytgA9 LYS 20 HG3 0.04 -0.04 -0.13 -0.04 1.46 1.28 2ytgA9 LYS 20 HD2 -0.13 -0.03 -0.03 -0.04 1.69 1.46 2ytgA9 LYS 20 HD3 -0.21 0.02 -0.03 -0.04 1.68 1.43 2ytgA9 LYS 20 HE2 0.04 0.01 -0.05 -0.04 2.99 2.95 2ytgA9 LYS 20 HE3 0.04 0.01 -0.03 -0.04 2.99 2.97 2ytgA9 SER 21 H -0.14 0.25 0.19 -0.55 8.46 8.22 2ytgA9 SER 21 HA 0.14 0.07 0.95 -0.75 4.49 4.90 2ytgA9 SER 21 HB2 0.04 0.17 0.09 -0.04 3.95 4.20 2ytgA9 SER 21 HB3 0.02 -0.02 0.02 -0.04 3.93 3.91 2ytgA9 TYR 22 H 0.32 0.29 0.02 -0.55 8.29 8.37 2ytgA9 TYR 22 HA 0.08 0.20 0.90 -0.75 4.56 4.98 2ytgA9 TYR 22 HB2 0.11 0.04 -0.05 -0.04 3.06 3.11 2ytgA9 TYR 22 HB3 0.14 -0.13 -0.02 -0.04 2.98 2.94 2ytgA9 TYR 22 HD2 0.08 -0.06 -0.23 -0.04 7.15 6.89 2ytgA9 TYR 22 HE2 -0.24 -0.02 -0.11 -0.04 6.85 6.43 2ytgA9 ASN 23 H 0.16 0.18 0.14 -0.55 8.53 8.46 2ytgA9 ASN 23 HA 0.12 0.10 0.46 -0.75 4.76 4.69 2ytgA9 ASN 23 HB2 0.06 0.04 0.09 -0.04 2.88 3.02 2ytgA9 ASN 23 HB3 0.06 0.07 0.14 -0.04 2.79 3.02 2ytgA9 ASN 23 HD21 0.10 0.06 0.12 -0.04 7.03 7.28 2ytgA9 ASN 23 HD22 0.09 0.02 0.05 -0.04 7.74 7.86 2ytgA9 GLN 24 H 0.13 0.02 -0.14 -0.55 8.47 7.94 2ytgA9 GLN 24 HA 0.24 0.28 0.89 -0.75 4.36 5.02 2ytgA9 GLN 24 HB2 -0.30 0.01 0.03 -0.04 2.15 1.85 2ytgA9 GLN 24 HB3 -0.16 -0.16 0.07 -0.04 2.02 1.73 2ytgA9 GLN 24 HG2 -0.02 0.04 -0.19 -0.04 2.40 2.19 2ytgA9 GLN 24 HG3 -0.16 0.05 -0.02 -0.04 2.39 2.23 2ytgA9 GLN 24 HE21 -0.07 -0.01 0.02 -0.04 6.97 6.87 2ytgA9 GLN 24 HE22 -0.01 0.05 0.04 -0.04 7.69 7.73 2ytgA9 ARG 25 H -0.43 0.21 0.17 -0.55 8.46 7.86 2ytgA9 ARG 25 HA -1.07 0.18 0.61 -0.75 4.34 3.31 2ytgA9 ARG 25 HB2 -1.66 0.12 0.10 -0.04 1.90 0.41 2ytgA9 ARG 25 HB3 -0.45 -0.01 0.17 -0.04 1.80 1.47 2ytgA9 ARG 25 HG2 -0.21 0.08 -0.02 -0.04 1.67 1.47 2ytgA9 ARG 25 HG3 -0.29 -0.10 -0.21 -0.04 1.67 1.03 2ytgA9 ARG 25 HD2 -0.55 -0.01 0.06 -0.04 3.22 2.67 2ytgA9 ARG 25 HD3 -0.10 0.09 0.02 -0.04 3.22 3.19 2ytgA9 VAL 26 H -0.21 0.15 0.07 -0.55 8.24 7.70 2ytgA9 VAL 26 HA -0.09 0.10 0.36 -0.75 4.13 3.74 2ytgA9 VAL 26 HB -0.05 0.06 0.11 -0.04 2.12 2.20 2ytgA9 VAL 26 HG13 -0.08 -0.01 -0.01 -0.04 0.97 0.83 2ytgA9 VAL 26 HG23 0.04 0.03 -0.07 -0.04 0.95 0.91 2ytgA9 HIS 27 H -0.05 -0.01 -0.98 -0.55 8.41 6.82 2ytgA9 HIS 27 HA -0.15 0.18 0.55 -0.75 4.63 4.46 2ytgA9 HIS 27 HB2 -0.00 -0.02 -0.07 -0.04 3.26 3.13 2ytgA9 HIS 27 HB3 -0.04 0.05 -0.06 -0.04 3.20 3.11 2ytgA9 HIS 27 HD2 -0.04 -0.01 -0.28 -0.04 6.97 6.60 2ytgA9 HIS 27 HE1 0.05 0.05 -0.01 -0.04 7.75 7.80 2ytgA9 LEU 28 H -0.19 0.36 -0.19 -0.55 8.37 7.80 2ytgA9 LEU 28 HA -0.55 0.12 0.59 -0.75 4.35 3.76 2ytgA9 LEU 28 HB2 0.01 0.04 0.06 -0.04 1.64 1.71 2ytgA9 LEU 28 HB3 -0.14 0.06 0.23 -0.04 1.64 1.75 2ytgA9 LEU 28 HG 0.04 -0.00 -0.23 -0.04 1.64 1.41 2ytgA9 LEU 28 HD13 0.22 -0.02 -0.13 -0.04 0.93 0.96 2ytgA9 LEU 28 HD23 0.16 0.04 -0.10 -0.04 0.89 0.95 2ytgA9 THR 29 H -0.13 0.49 0.10 -0.55 8.28 8.19 2ytgA9 THR 29 HA -0.04 0.04 0.34 -0.75 4.39 3.98 2ytgA9 THR 29 HB -0.08 -0.00 0.08 -0.04 4.32 4.28 2ytgA9 THR 29 HG23 -0.07 0.03 -0.10 -0.04 1.22 1.04 2ytgA9 GLN 30 H -0.10 0.16 -0.55 -0.55 8.47 7.43 2ytgA9 GLN 30 HA -0.07 0.09 0.41 -0.75 4.36 4.03 2ytgA9 GLN 30 HB2 -0.11 0.06 0.05 -0.04 2.15 2.11 2ytgA9 GLN 30 HB3 -0.08 0.01 -0.04 -0.04 2.02 1.86 2ytgA9 GLN 30 HG2 -0.05 -0.02 0.02 -0.04 2.40 2.31 2ytgA9 GLN 30 HG3 -0.05 0.14 0.09 -0.04 2.39 2.53 2ytgA9 GLN 30 HE21 -0.03 -0.01 0.00 -0.04 6.97 6.89 2ytgA9 GLN 30 HE22 -0.02 -0.01 -0.00 -0.04 7.69 7.61 2ytgA9 HIS 31 H -0.12 0.21 -0.38 -0.55 8.41 7.57 2ytgA9 HIS 31 HA -0.12 0.06 0.45 -0.75 4.63 4.27 2ytgA9 HIS 31 HB2 -0.24 0.02 0.13 -0.04 3.26 3.13 2ytgA9 HIS 31 HB3 -0.38 0.11 0.27 -0.04 3.20 3.16 2ytgA9 HIS 31 HD2 0.15 -0.02 -0.03 -0.04 6.97 7.02 2ytgA9 HIS 31 HE1 0.13 0.04 -0.04 -0.04 7.75 7.83 2ytgA9 GLN 32 H -0.06 0.63 -0.07 -0.55 8.47 8.43 2ytgA9 GLN 32 HA -0.12 -0.07 0.34 -0.75 4.36 3.76 2ytgA9 GLN 32 HB2 -0.03 0.24 0.06 -0.04 2.15 2.37 2ytgA9 GLN 32 HB3 0.02 -0.05 0.06 -0.04 2.02 2.02 2ytgA9 GLN 32 HG2 0.11 -0.13 0.05 -0.04 2.40 2.38 2ytgA9 GLN 32 HG3 0.07 0.22 0.02 -0.04 2.39 2.66 2ytgA9 GLN 32 HE21 0.08 -0.05 -0.04 -0.04 6.97 6.92 2ytgA9 GLN 32 HE22 0.03 0.01 -0.03 -0.04 7.69 7.66 2ytgA9 ARG 33 H -0.14 0.26 -0.95 -0.55 8.46 7.07 2ytgA9 ARG 33 HA -0.08 0.08 0.40 -0.75 4.34 3.98 2ytgA9 ARG 33 HB2 -0.11 0.19 0.16 -0.04 1.90 2.10 2ytgA9 ARG 33 HB3 -0.08 -0.06 0.04 -0.04 1.80 1.66 2ytgA9 ARG 33 HG2 -0.06 -0.05 0.09 -0.04 1.67 1.61 2ytgA9 ARG 33 HG3 -0.07 0.04 0.14 -0.04 1.67 1.74 2ytgA9 ARG 33 HD2 -0.06 0.12 0.14 -0.04 3.22 3.38 2ytgA9 ARG 33 HD3 -0.05 -0.05 0.05 -0.04 3.22 3.12 2ytgA9 VAL 34 H -0.35 0.63 -0.22 -0.55 8.24 7.75 2ytgA9 VAL 34 HA -0.18 0.01 0.37 -0.75 4.13 3.58 2ytgA9 VAL 34 HB -0.27 -0.03 0.06 -0.04 2.12 1.85 2ytgA9 VAL 34 HG13 -0.21 0.02 0.10 -0.04 0.97 0.84 2ytgA9 VAL 34 HG23 -1.23 -0.02 -0.10 -0.04 0.95 -0.44 2ytgA9 HIS 35 H -0.47 0.37 -0.18 -0.55 8.41 7.59 2ytgA9 HIS 35 HA -0.04 0.17 0.69 -0.75 4.63 4.69 2ytgA9 HIS 35 HB2 -0.06 0.00 0.04 -0.04 3.26 3.21 2ytgA9 HIS 35 HB3 -0.03 -0.02 0.07 -0.04 3.20 3.18 2ytgA9 HIS 35 HD2 -0.16 -0.06 0.06 -0.04 6.97 6.77 2ytgA9 HIS 35 HE1 0.05 0.03 -0.10 -0.04 7.75 7.69 2ytgA9 THR 36 H -0.05 0.55 -0.05 -0.55 8.28 8.18 2ytgA9 THR 36 HA 0.01 0.08 0.79 -0.75 4.39 4.52 2ytgA9 THR 36 HB -0.01 -0.02 -0.02 -0.04 4.32 4.22 2ytgA9 THR 36 HG23 0.02 -0.03 -0.10 -0.04 1.22 1.07 2ytgA9 GLY 37 H -0.01 0.20 -0.06 -0.55 8.43 8.02 2ytgA9 GLY 37 HA2 -0.01 -0.05 0.35 -0.51 4.01 3.78 2ytgA9 GLY 37 HA3 -0.02 0.24 0.90 -0.51 4.01 4.61 2ytgA9 GLU 38 H -0.03 0.38 -0.33 -0.55 8.60 8.07 2ytgA9 GLU 38 HA -0.01 0.06 0.65 -0.75 4.29 4.23 2ytgA9 GLU 38 HB2 -0.03 -0.05 0.04 -0.04 2.09 2.01 2ytgA9 GLU 38 HB3 -0.04 0.17 0.17 -0.04 1.99 2.25 2ytgA9 GLU 38 HG2 -0.02 -0.04 0.01 -0.04 2.34 2.25 2ytgA9 GLU 38 HG3 -0.01 0.02 -0.14 -0.04 2.34 2.16 2ytgA9 LYS 39 H -0.00 0.34 0.14 -0.55 8.42 8.34 2ytgA9 LYS 39 HA 0.01 0.19 0.70 -0.75 4.32 4.46 2ytgA9 LYS 39 HB2 0.01 -0.09 0.00 -0.04 1.87 1.75 2ytgA9 LYS 39 HB3 0.01 0.19 -0.19 -0.04 1.79 1.76 2ytgA9 LYS 39 HG2 0.00 0.01 -0.26 -0.04 1.46 1.17 2ytgA9 LYS 39 HG3 0.00 -0.10 -0.38 -0.04 1.46 0.94 2ytgA9 LYS 39 HD2 0.01 0.19 -0.04 -0.04 1.69 1.80 2ytgA9 LYS 39 HD3 0.01 0.08 -0.04 -0.04 1.68 1.69 2ytgA9 LYS 39 HE2 0.00 -0.10 0.02 -0.04 2.99 2.87 2ytgA9 LYS 39 HE3 0.00 0.02 0.07 -0.04 2.99 3.05 2ytgA9 PRO 40 HA 0.00 0.09 0.45 -0.51 4.44 4.47 2ytgA9 PRO 40 HB2 0.00 0.03 0.01 -0.04 2.28 2.28 2ytgA9 PRO 40 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 2ytgA9 PRO 40 HG2 0.01 0.03 0.08 -0.04 2.03 2.10 2ytgA9 PRO 40 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 2ytgA9 PRO 40 HD2 0.01 0.14 0.23 -0.04 3.68 4.02 2ytgA9 PRO 40 HD3 0.01 0.17 0.15 -0.04 3.65 3.95 2ytgA9 SER 41 H 0.00 0.12 -0.27 -0.55 8.46 7.77 2ytgA9 SER 41 HA 0.00 0.21 0.92 -0.75 4.49 4.87 2ytgA9 SER 41 HB2 0.00 -0.03 0.01 -0.04 3.95 3.89 2ytgA9 SER 41 HB3 0.00 0.00 0.20 -0.04 3.93 4.09 2ytgA9 GLY 42 H 0.00 0.29 -0.03 -0.55 8.43 8.15 2ytgA9 GLY 42 HA2 0.00 0.21 0.82 -0.51 4.01 4.53 2ytgA9 GLY 42 HA3 -0.00 0.03 0.27 -0.51 4.01 3.80 2ytgA9 PRO 43 HA -0.00 0.14 0.40 -0.51 4.44 4.47 2ytgA9 PRO 43 HB2 -0.00 0.06 -0.05 -0.04 2.28 2.24 2ytgA9 PRO 43 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 2ytgA9 PRO 43 HG2 -0.00 0.03 0.05 -0.04 2.03 2.07 2ytgA9 PRO 43 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 2ytgA9 PRO 43 HD2 -0.00 0.11 0.24 -0.04 3.68 3.98 2ytgA9 PRO 43 HD3 -0.00 0.16 0.18 -0.04 3.65 3.96 2ytgA9 SER 44 H -0.00 0.06 -0.27 -0.55 8.46 7.70 2ytgA9 SER 44 HA -0.00 0.02 0.27 -0.75 4.49 4.02 2ytgA9 SER 44 HB2 -0.00 0.01 0.08 -0.04 3.95 3.99 2ytgA9 SER 44 HB3 -0.00 -0.01 0.01 -0.04 3.93 3.88 2ytgA9 SER 45 H -0.00 0.09 -0.35 -0.55 8.46 7.66 2ytgA9 SER 45 HA -0.00 -0.06 0.38 -0.75 4.49 4.05 2ytgA9 SER 45 HB2 -0.00 -0.04 0.02 -0.04 3.95 3.89 2ytgA9 SER 45 HB3 -0.00 -0.03 0.11 -0.04 3.93 3.97 2ytgA9 GLY 46 H -0.00 0.13 0.22 -0.55 8.43 8.24 2ytgA9 GLY 46 HA2 -0.00 0.02 0.22 -0.51 4.01 3.73 2ytgA9 GLY 46 HA3 -0.00 0.17 0.29 -0.51 4.01 3.96