============================================================================= 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 -6.912 -2.626 -0.701 -99.200 -91.000 TYR 22 0.840 1.385 -0.077 2.263 -99.200 -91.000 HIS 27 0.900 -2.930 1.894 6.485 -99.200 -91.000 HIS 31 0.900 4.506 2.329 -0.724 -99.200 -91.000 HIS 35 0.900 6.917 3.776 -5.284 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytgA11 GLY 1 HA2 -0.00 -0.03 0.11 -0.51 4.01 3.58 2ytgA11 GLY 1 HA3 -0.00 -0.03 0.20 -0.51 4.01 3.67 2ytgA11 SER 2 H -0.00 0.20 0.07 -0.55 8.46 8.19 2ytgA11 SER 2 HA -0.00 0.15 0.95 -0.75 4.49 4.84 2ytgA11 SER 2 HB2 -0.00 0.01 0.02 -0.04 3.95 3.94 2ytgA11 SER 2 HB3 -0.00 0.01 0.01 -0.04 3.93 3.91 2ytgA11 SER 3 H -0.00 0.23 0.17 -0.55 8.46 8.31 2ytgA11 SER 3 HA -0.00 0.18 0.95 -0.75 4.49 4.86 2ytgA11 SER 3 HB2 -0.00 0.01 0.02 -0.04 3.95 3.93 2ytgA11 SER 3 HB3 -0.00 0.03 0.01 -0.04 3.93 3.93 2ytgA11 GLY 4 H -0.00 0.21 0.19 -0.55 8.43 8.29 2ytgA11 GLY 4 HA2 -0.00 0.19 0.77 -0.51 4.01 4.46 2ytgA11 GLY 4 HA3 -0.00 0.02 0.26 -0.51 4.01 3.78 2ytgA11 SER 5 H -0.00 0.26 0.15 -0.55 8.46 8.31 2ytgA11 SER 5 HA -0.01 0.07 0.72 -0.75 4.49 4.52 2ytgA11 SER 5 HB2 -0.01 0.08 0.04 -0.04 3.95 4.02 2ytgA11 SER 5 HB3 -0.01 0.07 -0.12 -0.04 3.93 3.83 2ytgA11 SER 6 H -0.01 0.12 0.14 -0.55 8.46 8.17 2ytgA11 SER 6 HA -0.01 0.20 0.78 -0.75 4.49 4.71 2ytgA11 SER 6 HB2 -0.01 0.01 0.03 -0.04 3.95 3.94 2ytgA11 SER 6 HB3 -0.01 -0.00 -0.03 -0.04 3.93 3.85 2ytgA11 GLY 7 H -0.01 0.17 0.06 -0.55 8.43 8.10 2ytgA11 GLY 7 HA2 -0.01 0.19 0.89 -0.51 4.01 4.57 2ytgA11 GLY 7 HA3 -0.02 0.07 0.30 -0.51 4.01 3.86 2ytgA11 THR 8 H -0.01 0.20 -0.02 -0.55 8.28 7.90 2ytgA11 THR 8 HA -0.01 0.08 0.64 -0.75 4.39 4.34 2ytgA11 THR 8 HB -0.01 0.02 0.19 -0.04 4.32 4.48 2ytgA11 THR 8 HG23 -0.01 0.00 -0.06 -0.04 1.22 1.11 2ytgA11 GLY 9 H -0.02 0.24 0.05 -0.55 8.43 8.15 2ytgA11 GLY 9 HA2 -0.02 -0.02 0.34 -0.51 4.01 3.79 2ytgA11 GLY 9 HA3 -0.03 0.12 0.47 -0.51 4.01 4.06 2ytgA11 GLU 10 H -0.03 0.15 0.12 -0.55 8.60 8.29 2ytgA11 GLU 10 HA -0.03 0.19 0.95 -0.75 4.29 4.65 2ytgA11 GLU 10 HB2 -0.03 -0.04 0.13 -0.04 2.09 2.11 2ytgA11 GLU 10 HB3 -0.03 0.08 -0.04 -0.04 1.99 1.95 2ytgA11 GLU 10 HG2 -0.02 -0.11 -0.13 -0.04 2.34 2.04 2ytgA11 GLU 10 HG3 -0.02 0.00 -0.01 -0.04 2.34 2.27 2ytgA11 LYS 11 H -0.04 0.19 0.13 -0.55 8.42 8.13 2ytgA11 LYS 11 HA -0.11 0.18 0.87 -0.75 4.32 4.50 2ytgA11 LYS 11 HB2 -0.04 -0.04 0.07 -0.04 1.87 1.83 2ytgA11 LYS 11 HB3 -0.06 0.22 0.10 -0.04 1.79 2.01 2ytgA11 LYS 11 HG2 -0.02 -0.14 -0.63 -0.04 1.46 0.62 2ytgA11 LYS 11 HG3 -0.05 -0.01 -0.23 -0.04 1.46 1.13 2ytgA11 LYS 11 HD2 -0.05 -0.09 -0.49 -0.04 1.69 1.02 2ytgA11 LYS 11 HD3 -0.06 0.02 -0.18 -0.04 1.68 1.42 2ytgA11 LYS 11 HE2 -0.07 0.03 -0.16 -0.04 2.99 2.76 2ytgA11 LYS 11 HE3 -0.04 -0.04 -0.19 -0.04 2.99 2.68 2ytgA11 PRO 12 HA -0.16 0.08 0.41 -0.51 4.44 4.26 2ytgA11 PRO 12 HB2 -0.76 -0.02 0.01 -0.04 2.28 1.47 2ytgA11 PRO 12 HB3 -0.29 0.01 0.12 -0.04 2.02 1.82 2ytgA11 PRO 12 HG2 -1.65 0.02 0.06 -0.04 2.03 0.42 2ytgA11 PRO 12 HG3 -0.52 0.04 0.14 -0.04 2.03 1.65 2ytgA11 PRO 12 HD2 -0.30 0.17 0.37 -0.04 3.68 3.87 2ytgA11 PRO 12 HD3 -0.23 0.16 0.27 -0.04 3.65 3.81 2ytgA11 PHE 13 H -0.27 0.23 -0.20 -0.55 8.34 7.54 2ytgA11 PHE 13 HA 0.05 0.21 0.91 -0.75 4.62 5.03 2ytgA11 PHE 13 HB2 0.11 -0.03 -0.10 -0.04 3.15 3.09 2ytgA11 PHE 13 HB3 0.07 -0.03 0.02 -0.04 3.06 3.08 2ytgA11 PHE 13 HD2 0.06 0.17 -0.52 -0.04 7.28 6.94 2ytgA11 PHE 13 HE2 0.02 -0.10 -0.15 -0.04 7.38 7.11 2ytgA11 PHE 13 HZ 0.01 -0.00 -0.02 -0.04 7.32 7.26 2ytgA11 LYS 14 H 0.21 0.25 0.14 -0.55 8.42 8.47 2ytgA11 LYS 14 HA 0.14 0.09 0.69 -0.75 4.32 4.48 2ytgA11 LYS 14 HB2 0.06 0.12 -0.31 -0.04 1.87 1.70 2ytgA11 LYS 14 HB3 0.08 -0.01 -0.12 -0.04 1.79 1.70 2ytgA11 LYS 14 HG2 0.06 0.06 -0.30 -0.04 1.46 1.24 2ytgA11 LYS 14 HG3 0.04 -0.03 -0.20 -0.04 1.46 1.22 2ytgA11 LYS 14 HD2 0.02 0.02 -0.09 -0.04 1.69 1.59 2ytgA11 LYS 14 HD3 0.03 -0.01 -0.13 -0.04 1.68 1.52 2ytgA11 LYS 14 HE2 0.03 0.01 -0.12 -0.04 2.99 2.87 2ytgA11 LYS 14 HE3 0.01 0.03 -0.11 -0.04 2.99 2.88 2ytgA11 CYS 15 H 0.14 0.63 0.18 -0.55 8.50 8.90 2ytgA11 CYS 15 HA 0.16 0.11 0.70 -0.75 4.58 4.80 2ytgA11 CYS 15 HB2 0.36 0.15 0.18 -0.04 2.97 3.62 2ytgA11 CYS 15 HB3 0.24 -0.37 0.37 -0.04 2.97 3.16 2ytgA11 GLY 16 H 0.08 0.22 0.17 -0.55 8.43 8.35 2ytgA11 GLY 16 HA2 0.04 0.20 0.58 -0.51 4.01 4.31 2ytgA11 GLY 16 HA3 0.03 0.07 0.36 -0.51 4.01 3.96 2ytgA11 GLU 17 H 0.04 -0.15 -0.64 -0.55 8.60 7.30 2ytgA11 GLU 17 HA -0.09 0.29 0.91 -0.75 4.29 4.64 2ytgA11 GLU 17 HB2 -0.48 -0.10 0.03 -0.04 2.09 1.50 2ytgA11 GLU 17 HB3 -0.47 0.10 0.01 -0.04 1.99 1.59 2ytgA11 GLU 17 HG2 -0.02 -0.18 -0.46 -0.04 2.34 1.64 2ytgA11 GLU 17 HG3 -0.01 0.00 -0.05 -0.04 2.34 2.24 2ytgA11 CYS 18 H 0.04 -0.22 0.08 -0.55 8.50 7.86 2ytgA11 CYS 18 HA 0.00 0.31 0.94 -0.75 4.58 5.07 2ytgA11 CYS 18 HB2 0.15 0.08 0.01 -0.04 2.97 3.17 2ytgA11 CYS 18 HB3 0.19 0.05 -0.05 -0.04 2.97 3.12 2ytgA11 GLY 19 H 0.12 -0.22 0.22 -0.55 8.43 8.00 2ytgA11 GLY 19 HA2 0.04 0.14 0.30 -0.51 4.01 3.99 2ytgA11 GLY 19 HA3 0.03 0.27 0.96 -0.51 4.01 4.75 2ytgA11 LYS 20 H 0.11 -0.14 0.24 -0.55 8.42 8.08 2ytgA11 LYS 20 HA -0.12 0.24 0.89 -0.75 4.32 4.58 2ytgA11 LYS 20 HB2 -0.09 -0.11 0.15 -0.04 1.87 1.78 2ytgA11 LYS 20 HB3 -0.45 0.05 -0.07 -0.04 1.79 1.28 2ytgA11 LYS 20 HG2 -0.12 0.09 -0.02 -0.04 1.46 1.37 2ytgA11 LYS 20 HG3 0.04 -0.02 -0.09 -0.04 1.46 1.35 2ytgA11 LYS 20 HD2 -0.03 0.00 -0.03 -0.04 1.69 1.59 2ytgA11 LYS 20 HD3 -0.36 0.00 -0.04 -0.04 1.68 1.25 2ytgA11 LYS 20 HE2 -0.11 0.02 -0.01 -0.04 2.99 2.84 2ytgA11 LYS 20 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 2ytgA11 SER 21 H -0.20 0.25 0.20 -0.55 8.46 8.17 2ytgA11 SER 21 HA 0.05 0.07 0.99 -0.75 4.49 4.84 2ytgA11 SER 21 HB2 -0.02 0.18 0.14 -0.04 3.95 4.21 2ytgA11 SER 21 HB3 -0.02 -0.01 0.04 -0.04 3.93 3.89 2ytgA11 TYR 22 H 0.24 0.27 0.06 -0.55 8.29 8.30 2ytgA11 TYR 22 HA 0.03 0.23 0.89 -0.75 4.56 4.96 2ytgA11 TYR 22 HB2 0.19 0.03 -0.08 -0.04 3.06 3.16 2ytgA11 TYR 22 HB3 0.20 -0.18 0.05 -0.04 2.98 3.01 2ytgA11 TYR 22 HD2 -0.01 -0.05 -0.17 -0.04 7.15 6.88 2ytgA11 TYR 22 HE2 -0.39 -0.01 -0.09 -0.04 6.85 6.31 2ytgA11 ASN 23 H 0.27 0.11 0.16 -0.55 8.53 8.53 2ytgA11 ASN 23 HA -0.03 0.19 0.75 -0.75 4.76 4.91 2ytgA11 ASN 23 HB2 0.15 -0.04 0.13 -0.04 2.88 3.08 2ytgA11 ASN 23 HB3 0.05 0.03 0.04 -0.04 2.79 2.87 2ytgA11 ASN 23 HD21 0.02 -0.01 0.01 -0.04 7.03 7.01 2ytgA11 ASN 23 HD22 -0.00 0.04 -0.02 -0.04 7.74 7.72 2ytgA11 GLN 24 H 0.37 -0.00 0.08 -0.55 8.47 8.37 2ytgA11 GLN 24 HA 0.33 0.30 0.91 -0.75 4.36 5.15 2ytgA11 GLN 24 HB2 -0.34 -0.03 0.05 -0.04 2.15 1.78 2ytgA11 GLN 24 HB3 -0.14 -0.09 0.10 -0.04 2.02 1.85 2ytgA11 GLN 24 HG2 0.10 -0.03 -0.13 -0.04 2.40 2.30 2ytgA11 GLN 24 HG3 -0.13 0.06 -0.01 -0.04 2.39 2.27 2ytgA11 GLN 24 HE21 0.06 -0.06 -0.23 -0.04 6.97 6.71 2ytgA11 GLN 24 HE22 0.05 0.05 -0.01 -0.04 7.69 7.73 2ytgA11 ARG 25 H 0.10 0.23 0.16 -0.55 8.46 8.40 2ytgA11 ARG 25 HA -0.51 0.16 0.51 -0.75 4.34 3.75 2ytgA11 ARG 25 HB2 -0.19 -0.01 0.14 -0.04 1.90 1.80 2ytgA11 ARG 25 HB3 -0.40 0.06 0.06 -0.04 1.80 1.48 2ytgA11 ARG 25 HG2 -1.40 0.08 0.00 -0.04 1.67 0.31 2ytgA11 ARG 25 HG3 -0.09 -0.04 0.10 -0.04 1.67 1.60 2ytgA11 ARG 25 HD2 -0.07 -0.02 0.06 -0.04 3.22 3.15 2ytgA11 ARG 25 HD3 -0.20 0.03 0.02 -0.04 3.22 3.04 2ytgA11 VAL 26 H -0.12 0.15 0.05 -0.55 8.24 7.77 2ytgA11 VAL 26 HA -0.09 0.10 0.35 -0.75 4.13 3.74 2ytgA11 VAL 26 HB -0.10 0.02 0.12 -0.04 2.12 2.11 2ytgA11 VAL 26 HG13 -0.25 -0.02 -0.14 -0.04 0.97 0.52 2ytgA11 VAL 26 HG23 -0.05 0.03 0.04 -0.04 0.95 0.92 2ytgA11 HIS 27 H -0.10 -0.02 -0.83 -0.55 8.41 6.92 2ytgA11 HIS 27 HA -0.15 0.16 0.42 -0.75 4.63 4.30 2ytgA11 HIS 27 HB2 0.04 0.05 0.00 -0.04 3.26 3.31 2ytgA11 HIS 27 HB3 -0.15 0.06 -0.04 -0.04 3.20 3.04 2ytgA11 HIS 27 HD2 -0.02 0.07 -0.12 -0.04 6.97 6.86 2ytgA11 HIS 27 HE1 0.06 0.05 -0.00 -0.04 7.75 7.81 2ytgA11 LEU 28 H -0.09 0.29 -0.23 -0.55 8.37 7.80 2ytgA11 LEU 28 HA -0.45 0.11 0.49 -0.75 4.35 3.75 2ytgA11 LEU 28 HB2 0.14 0.01 0.04 -0.04 1.64 1.78 2ytgA11 LEU 28 HB3 -0.07 0.08 0.21 -0.04 1.64 1.82 2ytgA11 LEU 28 HG 0.05 0.01 -0.24 -0.04 1.64 1.41 2ytgA11 LEU 28 HD13 0.27 -0.02 -0.07 -0.04 0.93 1.08 2ytgA11 LEU 28 HD23 0.10 0.00 -0.10 -0.04 0.89 0.86 2ytgA11 THR 29 H -0.10 0.53 0.08 -0.55 8.28 8.25 2ytgA11 THR 29 HA -0.04 0.05 0.37 -0.75 4.39 4.02 2ytgA11 THR 29 HB -0.08 0.01 0.08 -0.04 4.32 4.29 2ytgA11 THR 29 HG23 -0.06 0.01 -0.10 -0.04 1.22 1.03 2ytgA11 GLN 30 H -0.08 0.29 -0.47 -0.55 8.47 7.67 2ytgA11 GLN 30 HA -0.04 0.07 0.42 -0.75 4.36 4.05 2ytgA11 GLN 30 HB2 -0.04 0.08 0.07 -0.04 2.15 2.23 2ytgA11 GLN 30 HB3 -0.02 -0.02 0.06 -0.04 2.02 1.99 2ytgA11 GLN 30 HG2 -0.04 -0.09 0.07 -0.04 2.40 2.30 2ytgA11 GLN 30 HG3 -0.00 -0.04 0.04 -0.04 2.39 2.34 2ytgA11 GLN 30 HE21 -0.03 -0.05 -0.06 -0.04 6.97 6.79 2ytgA11 GLN 30 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.62 2ytgA11 HIS 31 H -0.06 0.27 -0.66 -0.55 8.41 7.41 2ytgA11 HIS 31 HA -0.09 0.13 0.66 -0.75 4.63 4.57 2ytgA11 HIS 31 HB2 -0.19 0.01 0.10 -0.04 3.26 3.15 2ytgA11 HIS 31 HB3 -0.31 0.13 0.27 -0.04 3.20 3.24 2ytgA11 HIS 31 HD2 0.18 -0.02 -0.08 -0.04 6.97 7.01 2ytgA11 HIS 31 HE1 0.09 0.03 -0.03 -0.04 7.75 7.80 2ytgA11 GLN 32 H -0.05 0.48 -0.01 -0.55 8.47 8.34 2ytgA11 GLN 32 HA -0.23 -0.01 0.40 -0.75 4.36 3.77 2ytgA11 GLN 32 HB2 -0.03 0.20 0.13 -0.04 2.15 2.41 2ytgA11 GLN 32 HB3 0.03 -0.02 0.07 -0.04 2.02 2.06 2ytgA11 GLN 32 HG2 0.15 -0.09 0.04 -0.04 2.40 2.46 2ytgA11 GLN 32 HG3 0.07 0.15 -0.04 -0.04 2.39 2.53 2ytgA11 GLN 32 HE21 0.09 -0.05 -0.06 -0.04 6.97 6.91 2ytgA11 GLN 32 HE22 0.03 0.03 -0.01 -0.04 7.69 7.70 2ytgA11 ARG 33 H -0.14 0.21 -0.77 -0.55 8.46 7.21 2ytgA11 ARG 33 HA -0.07 0.03 0.39 -0.75 4.34 3.93 2ytgA11 ARG 33 HB2 -0.09 0.18 0.00 -0.04 1.90 1.95 2ytgA11 ARG 33 HB3 -0.06 0.01 0.06 -0.04 1.80 1.78 2ytgA11 ARG 33 HG2 -0.04 -0.04 0.02 -0.04 1.67 1.57 2ytgA11 ARG 33 HG3 -0.06 0.08 0.04 -0.04 1.67 1.70 2ytgA11 ARG 33 HD2 -0.03 -0.01 0.02 -0.04 3.22 3.15 2ytgA11 ARG 33 HD3 -0.03 -0.07 0.01 -0.04 3.22 3.09 2ytgA11 VAL 34 H -0.38 0.48 -0.49 -0.55 8.24 7.30 2ytgA11 VAL 34 HA -0.14 0.09 0.47 -0.75 4.13 3.80 2ytgA11 VAL 34 HB -0.18 -0.05 0.11 -0.04 2.12 1.96 2ytgA11 VAL 34 HG13 -0.16 -0.04 0.08 -0.04 0.97 0.80 2ytgA11 VAL 34 HG23 -0.92 -0.06 -0.07 -0.04 0.95 -0.13 2ytgA11 HIS 35 H -0.29 0.39 -0.33 -0.55 8.41 7.63 2ytgA11 HIS 35 HA -0.04 0.14 0.76 -0.75 4.63 4.74 2ytgA11 HIS 35 HB2 -0.05 0.09 0.09 -0.04 3.26 3.35 2ytgA11 HIS 35 HB3 -0.03 -0.03 0.05 -0.04 3.20 3.15 2ytgA11 HIS 35 HD2 -0.06 -0.04 0.04 -0.04 6.97 6.86 2ytgA11 HIS 35 HE1 0.04 0.00 -0.09 -0.04 7.75 7.66 2ytgA11 THR 36 H -0.02 0.17 -0.03 -0.55 8.28 7.85 2ytgA11 THR 36 HA 0.02 0.11 0.76 -0.75 4.39 4.52 2ytgA11 THR 36 HB -0.00 0.00 0.01 -0.04 4.32 4.29 2ytgA11 THR 36 HG23 0.02 -0.00 -0.08 -0.04 1.22 1.11 2ytgA11 GLY 37 H 0.00 0.20 0.02 -0.55 8.43 8.11 2ytgA11 GLY 37 HA2 -0.01 0.03 0.40 -0.51 4.01 3.92 2ytgA11 GLY 37 HA3 -0.01 0.05 0.35 -0.51 4.01 3.89 2ytgA11 GLU 38 H 0.00 0.12 0.07 -0.55 8.60 8.25 2ytgA11 GLU 38 HA -0.00 0.01 0.39 -0.75 4.29 3.94 2ytgA11 GLU 38 HB2 0.00 0.02 0.11 -0.04 2.09 2.18 2ytgA11 GLU 38 HB3 0.00 0.04 0.09 -0.04 1.99 2.08 2ytgA11 GLU 38 HG2 0.00 -0.03 0.07 -0.04 2.34 2.35 2ytgA11 GLU 38 HG3 0.00 -0.02 0.05 -0.04 2.34 2.33 2ytgA11 LYS 39 H 0.00 0.01 0.16 -0.55 8.42 8.03 2ytgA11 LYS 39 HA -0.00 0.07 0.39 -0.75 4.32 4.02 2ytgA11 LYS 39 HB2 0.00 -0.06 0.09 -0.04 1.87 1.87 2ytgA11 LYS 39 HB3 -0.00 0.09 0.08 -0.04 1.79 1.92 2ytgA11 LYS 39 HG2 -0.00 -0.04 0.12 -0.04 1.46 1.50 2ytgA11 LYS 39 HG3 -0.00 -0.03 0.07 -0.04 1.46 1.46 2ytgA11 LYS 39 HD2 -0.00 0.00 0.07 -0.04 1.69 1.72 2ytgA11 LYS 39 HD3 -0.00 0.04 0.08 -0.04 1.68 1.76 2ytgA11 LYS 39 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.96 2ytgA11 LYS 39 HE3 -0.00 -0.01 0.03 -0.04 2.99 2.96 2ytgA11 PRO 40 HA 0.00 0.10 0.46 -0.51 4.44 4.50 2ytgA11 PRO 40 HB2 -0.00 -0.02 -0.03 -0.04 2.28 2.19 2ytgA11 PRO 40 HB3 -0.00 0.04 0.11 -0.04 2.02 2.12 2ytgA11 PRO 40 HG2 -0.00 -0.01 0.08 -0.04 2.03 2.05 2ytgA11 PRO 40 HG3 -0.00 0.03 0.08 -0.04 2.03 2.09 2ytgA11 PRO 40 HD2 -0.00 0.04 0.23 -0.04 3.68 3.91 2ytgA11 PRO 40 HD3 -0.00 0.17 0.19 -0.04 3.65 3.96 2ytgA11 SER 41 H 0.00 0.25 0.18 -0.55 8.46 8.35 2ytgA11 SER 41 HA -0.00 -0.05 0.38 -0.75 4.49 4.07 2ytgA11 SER 41 HB2 0.00 0.14 -0.09 -0.04 3.95 3.96 2ytgA11 SER 41 HB3 0.00 0.03 -0.16 -0.04 3.93 3.77 2ytgA11 GLY 42 H -0.00 0.13 -0.04 -0.55 8.43 7.96 2ytgA11 GLY 42 HA2 -0.00 0.08 0.36 -0.51 4.01 3.94 2ytgA11 GLY 42 HA3 -0.00 0.10 0.56 -0.51 4.01 4.17 2ytgA11 PRO 43 HA -0.00 0.12 0.44 -0.51 4.44 4.49 2ytgA11 PRO 43 HB2 -0.00 0.02 -0.01 -0.04 2.28 2.25 2ytgA11 PRO 43 HB3 -0.00 0.03 0.10 -0.04 2.02 2.11 2ytgA11 PRO 43 HG2 -0.00 -0.00 -0.01 -0.04 2.03 1.98 2ytgA11 PRO 43 HG3 -0.00 0.06 0.03 -0.04 2.03 2.07 2ytgA11 PRO 43 HD2 -0.00 0.04 0.00 -0.04 3.68 3.68 2ytgA11 PRO 43 HD3 -0.00 0.17 0.10 -0.04 3.65 3.88 2ytgA11 SER 44 H -0.00 -0.07 -0.32 -0.55 8.46 7.52 2ytgA11 SER 44 HA -0.00 0.19 0.68 -0.75 4.49 4.61 2ytgA11 SER 44 HB2 -0.00 -0.03 -0.04 -0.04 3.95 3.84 2ytgA11 SER 44 HB3 -0.00 -0.09 0.09 -0.04 3.93 3.88 2ytgA11 SER 45 H -0.00 0.08 0.11 -0.55 8.46 8.11 2ytgA11 SER 45 HA -0.00 0.14 0.44 -0.75 4.49 4.31 2ytgA11 SER 45 HB2 -0.00 -0.04 0.14 -0.04 3.95 4.02 2ytgA11 SER 45 HB3 -0.00 0.07 0.07 -0.04 3.93 4.03 2ytgA11 GLY 46 H -0.00 -0.02 -0.08 -0.55 8.43 7.78 2ytgA11 GLY 46 HA2 -0.00 0.06 0.09 -0.51 4.01 3.65 2ytgA11 GLY 46 HA3 0.00 0.32 0.71 -0.51 4.01 4.53