============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 13 0.900 -7.449 -3.930 -5.618 -99.200 -91.000 PHE 22 1.000 -2.292 -2.294 1.586 -99.200 -91.000 PHE 23 1.000 -11.615 -8.136 1.512 -99.200 -91.000 TYR 25 0.840 -8.861 0.610 -6.297 -99.200 -91.000 HIS 31 0.900 0.826 0.802 1.197 -99.200 -91.000 HIS 35 0.900 4.998 2.254 -1.458 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ysoA11 GLY 1 HA2 -0.00 -0.03 0.21 -0.51 4.01 3.68 2ysoA11 GLY 1 HA3 -0.00 -0.03 0.15 -0.51 4.01 3.63 2ysoA11 SER 2 H -0.00 0.11 0.05 -0.55 8.46 8.07 2ysoA11 SER 2 HA -0.00 0.21 0.54 -0.75 4.49 4.48 2ysoA11 SER 2 HB2 -0.00 -0.06 0.13 -0.04 3.95 3.98 2ysoA11 SER 2 HB3 -0.00 0.05 0.18 -0.04 3.93 4.12 2ysoA11 SER 3 H -0.00 0.43 -0.88 -0.55 8.46 7.46 2ysoA11 SER 3 HA 0.00 0.02 0.15 -0.75 4.49 3.91 2ysoA11 SER 3 HB2 0.00 -0.01 0.12 -0.04 3.95 4.01 2ysoA11 SER 3 HB3 0.00 0.01 -0.08 -0.04 3.93 3.82 2ysoA11 GLY 4 H 0.00 -0.09 -0.49 -0.55 8.43 7.31 2ysoA11 GLY 4 HA2 0.00 0.27 0.89 -0.51 4.01 4.67 2ysoA11 GLY 4 HA3 0.00 -0.02 0.21 -0.51 4.01 3.69 2ysoA11 SER 5 H -0.00 0.07 0.04 -0.55 8.46 8.02 2ysoA11 SER 5 HA 0.00 0.21 0.79 -0.75 4.49 4.74 2ysoA11 SER 5 HB2 -0.00 -0.02 0.18 -0.04 3.95 4.07 2ysoA11 SER 5 HB3 -0.00 -0.04 0.06 -0.04 3.93 3.91 2ysoA11 SER 6 H 0.00 0.31 0.04 -0.55 8.46 8.26 2ysoA11 SER 6 HA -0.00 0.11 0.56 -0.75 4.49 4.40 2ysoA11 SER 6 HB2 0.00 -0.00 -0.02 -0.04 3.95 3.89 2ysoA11 SER 6 HB3 0.00 0.06 0.13 -0.04 3.93 4.08 2ysoA11 GLY 7 H -0.00 0.15 -0.79 -0.55 8.43 7.24 2ysoA11 GLY 7 HA2 -0.00 -0.00 0.26 -0.51 4.01 3.76 2ysoA11 GLY 7 HA3 -0.00 0.06 0.29 -0.51 4.01 3.85 2ysoA11 SER 8 H -0.00 0.20 0.16 -0.55 8.46 8.28 2ysoA11 SER 8 HA -0.00 0.17 0.58 -0.75 4.49 4.48 2ysoA11 SER 8 HB2 -0.00 -0.05 -0.15 -0.04 3.95 3.70 2ysoA11 SER 8 HB3 0.00 0.05 -0.07 -0.04 3.93 3.87 2ysoA11 ARG 9 H -0.01 0.19 0.08 -0.55 8.46 8.18 2ysoA11 ARG 9 HA -0.02 0.06 0.64 -0.75 4.34 4.27 2ysoA11 ARG 9 HB2 -0.01 0.03 0.12 -0.04 1.90 2.00 2ysoA11 ARG 9 HB3 -0.02 0.05 0.13 -0.04 1.80 1.92 2ysoA11 ARG 9 HG2 -0.02 0.04 0.02 -0.04 1.67 1.66 2ysoA11 ARG 9 HG3 -0.04 -0.13 -0.02 -0.04 1.67 1.45 2ysoA11 ARG 9 HD2 -0.02 -0.01 0.06 -0.04 3.22 3.21 2ysoA11 ARG 9 HD3 -0.01 0.03 -0.00 -0.04 3.22 3.20 2ysoA11 GLU 10 H -0.02 0.20 0.22 -0.55 8.60 8.45 2ysoA11 GLU 10 HA -0.02 0.07 0.27 -0.75 4.29 3.86 2ysoA11 GLU 10 HB2 -0.05 -0.08 0.14 -0.04 2.09 2.06 2ysoA11 GLU 10 HB3 -0.04 0.01 0.00 -0.04 1.99 1.93 2ysoA11 GLU 10 HG2 -0.02 0.01 0.05 -0.04 2.34 2.33 2ysoA11 GLU 10 HG3 -0.02 0.05 0.08 -0.04 2.34 2.41 2ysoA11 LYS 11 H -0.08 -0.00 -0.22 -0.55 8.42 7.56 2ysoA11 LYS 11 HA -0.15 -0.02 0.28 -0.75 4.32 3.67 2ysoA11 LYS 11 HB2 -0.06 0.27 -0.11 -0.04 1.87 1.93 2ysoA11 LYS 11 HB3 -0.15 -0.05 0.22 -0.04 1.79 1.77 2ysoA11 LYS 11 HG2 -0.07 -0.06 0.00 -0.04 1.46 1.29 2ysoA11 LYS 11 HG3 -0.04 0.11 -0.18 -0.04 1.46 1.31 2ysoA11 LYS 11 HD2 -0.04 -0.02 0.03 -0.04 1.69 1.61 2ysoA11 LYS 11 HD3 -0.02 -0.05 0.01 -0.04 1.68 1.58 2ysoA11 LYS 11 HE2 -0.00 0.17 -0.02 -0.04 2.99 3.10 2ysoA11 LYS 11 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 2ysoA11 SER 12 H -0.20 0.04 -0.08 -0.55 8.46 7.69 2ysoA11 SER 12 HA -0.24 0.27 0.77 -0.75 4.49 4.53 2ysoA11 SER 12 HB2 -0.06 -0.09 -0.16 -0.04 3.95 3.60 2ysoA11 SER 12 HB3 -0.02 -0.08 -0.03 -0.04 3.93 3.75 2ysoA11 HIS 13 H 0.01 0.42 0.13 -0.55 8.41 8.42 2ysoA11 HIS 13 HA -0.03 0.14 0.95 -0.75 4.63 4.93 2ysoA11 HIS 13 HB2 -0.02 0.24 0.14 -0.04 3.26 3.58 2ysoA11 HIS 13 HB3 -0.09 -0.06 0.06 -0.04 3.20 3.06 2ysoA11 HIS 13 HD2 -0.08 0.12 -0.26 -0.04 6.97 6.71 2ysoA11 HIS 13 HE1 0.06 -0.02 -0.01 -0.04 7.75 7.74 2ysoA11 GLN 14 H 0.05 0.18 0.04 -0.55 8.47 8.19 2ysoA11 GLN 14 HA 0.04 0.18 0.74 -0.75 4.36 4.56 2ysoA11 GLN 14 HB2 0.00 -0.01 -0.05 -0.04 2.15 2.06 2ysoA11 GLN 14 HB3 0.02 0.01 0.01 -0.04 2.02 2.01 2ysoA11 GLN 14 HG2 0.02 -0.01 -0.42 -0.04 2.40 1.95 2ysoA11 GLN 14 HG3 -0.02 -0.01 -0.26 -0.04 2.39 2.06 2ysoA11 GLN 14 HE21 0.01 -0.07 -0.24 -0.04 6.97 6.63 2ysoA11 GLN 14 HE22 0.00 0.03 -0.11 -0.04 7.69 7.58 2ysoA11 CYS 15 H 0.08 0.50 0.21 -0.55 8.50 8.74 2ysoA11 CYS 15 HA 0.10 0.16 0.89 -0.75 4.58 4.98 2ysoA11 CYS 15 HB2 0.25 0.13 0.10 -0.04 2.97 3.41 2ysoA11 CYS 15 HB3 0.24 -0.17 0.31 -0.04 2.97 3.30 2ysoA11 ARG 16 H 0.05 0.25 0.13 -0.55 8.46 8.34 2ysoA11 ARG 16 HA 0.02 0.13 0.34 -0.75 4.34 4.07 2ysoA11 ARG 16 HB2 0.01 0.02 0.09 -0.04 1.90 1.98 2ysoA11 ARG 16 HB3 -0.00 0.01 0.02 -0.04 1.80 1.79 2ysoA11 ARG 16 HG2 -0.00 0.06 -0.08 -0.04 1.67 1.61 2ysoA11 ARG 16 HG3 0.00 -0.00 -0.02 -0.04 1.67 1.61 2ysoA11 ARG 16 HD2 -0.00 -0.00 -0.04 -0.04 3.22 3.14 2ysoA11 ARG 16 HD3 -0.00 0.02 -0.04 -0.04 3.22 3.17 2ysoA11 GLU 17 H -0.01 0.02 -0.07 -0.55 8.60 8.00 2ysoA11 GLU 17 HA -0.14 0.08 0.30 -0.75 4.29 3.78 2ysoA11 GLU 17 HB2 -0.36 -0.12 0.01 -0.04 2.09 1.58 2ysoA11 GLU 17 HB3 -0.91 0.10 -0.01 -0.04 1.99 1.13 2ysoA11 GLU 17 HG2 -0.04 -0.11 0.09 -0.04 2.34 2.23 2ysoA11 GLU 17 HG3 -0.13 0.04 0.04 -0.04 2.34 2.25 2ysoA11 CYS 18 H 0.07 -0.15 -0.49 -0.55 8.50 7.39 2ysoA11 CYS 18 HA 0.04 0.25 0.94 -0.75 4.58 5.05 2ysoA11 CYS 18 HB2 0.17 0.04 -0.07 -0.04 2.97 3.07 2ysoA11 CYS 18 HB3 0.28 0.03 -0.10 -0.04 2.97 3.14 2ysoA11 GLY 19 H 0.11 -0.09 0.13 -0.55 8.43 8.04 2ysoA11 GLY 19 HA2 0.02 0.04 0.32 -0.51 4.01 3.88 2ysoA11 GLY 19 HA3 0.01 0.21 0.97 -0.51 4.01 4.70 2ysoA11 GLU 20 H 0.03 0.09 0.28 -0.55 8.60 8.46 2ysoA11 GLU 20 HA -0.19 0.24 0.98 -0.75 4.29 4.56 2ysoA11 GLU 20 HB2 -0.06 -0.09 0.09 -0.04 2.09 1.99 2ysoA11 GLU 20 HB3 -0.94 0.06 -0.08 -0.04 1.99 0.99 2ysoA11 GLU 20 HG2 0.05 0.00 -0.07 -0.04 2.34 2.28 2ysoA11 GLU 20 HG3 -0.15 0.04 0.00 -0.04 2.34 2.19 2ysoA11 ILE 21 H -0.30 0.21 0.13 -0.55 8.25 7.74 2ysoA11 ILE 21 HA -0.14 0.07 0.67 -0.75 4.18 4.03 2ysoA11 ILE 21 HB -0.13 0.02 0.11 -0.04 1.89 1.85 2ysoA11 ILE 21 HG12 -0.05 -0.02 -0.10 -0.04 1.49 1.28 2ysoA11 ILE 21 HG13 -0.10 -0.03 -0.08 -0.04 1.21 0.96 2ysoA11 ILE 21 HG23 -0.01 -0.01 -0.22 -0.04 0.93 0.65 2ysoA11 ILE 21 HD13 -0.04 0.02 -0.03 -0.04 0.88 0.78 2ysoA11 PHE 22 H 0.08 0.59 0.24 -0.55 8.34 8.69 2ysoA11 PHE 22 HA 0.04 0.12 0.96 -0.75 4.62 4.98 2ysoA11 PHE 22 HB2 -0.02 0.10 0.11 -0.04 3.15 3.29 2ysoA11 PHE 22 HB3 0.00 -0.07 -0.07 -0.04 3.06 2.89 2ysoA11 PHE 22 HD2 -0.08 0.06 -0.00 -0.04 7.28 7.21 2ysoA11 PHE 22 HE2 -0.32 -0.04 -0.01 -0.04 7.38 6.97 2ysoA11 PHE 22 HZ -0.84 -0.01 -0.05 -0.04 7.32 6.38 2ysoA11 PHE 23 H 0.30 0.11 0.14 -0.55 8.34 8.34 2ysoA11 PHE 23 HA 0.06 0.14 0.59 -0.75 4.62 4.66 2ysoA11 PHE 23 HB2 0.04 0.03 0.14 -0.04 3.15 3.31 2ysoA11 PHE 23 HB3 0.06 -0.11 0.16 -0.04 3.06 3.13 2ysoA11 PHE 23 HD2 0.02 -0.05 -0.03 -0.04 7.28 7.19 2ysoA11 PHE 23 HE2 0.01 0.01 0.01 -0.04 7.38 7.38 2ysoA11 PHE 23 HZ 0.01 0.01 0.02 -0.04 7.32 7.32 2ysoA11 GLN 24 H 0.29 0.02 0.09 -0.55 8.47 8.33 2ysoA11 GLN 24 HA 0.13 0.16 0.47 -0.75 4.36 4.37 2ysoA11 GLN 24 HB2 0.14 -0.02 0.05 -0.04 2.15 2.28 2ysoA11 GLN 24 HB3 0.12 -0.12 0.11 -0.04 2.02 2.09 2ysoA11 GLN 24 HG2 0.26 -0.01 0.07 -0.04 2.40 2.68 2ysoA11 GLN 24 HG3 0.13 0.06 0.04 -0.04 2.39 2.58 2ysoA11 GLN 24 HE21 0.09 0.00 0.03 -0.04 6.97 7.05 2ysoA11 GLN 24 HE22 0.10 0.05 0.03 -0.04 7.69 7.82 2ysoA11 TYR 25 H 0.19 0.15 0.19 -0.55 8.29 8.27 2ysoA11 TYR 25 HA -0.10 0.25 0.68 -0.75 4.56 4.63 2ysoA11 TYR 25 HB2 0.02 0.10 0.10 -0.04 3.06 3.24 2ysoA11 TYR 25 HB3 -0.03 -0.01 0.10 -0.04 2.98 3.00 2ysoA11 TYR 25 HD2 -0.03 -0.02 -0.16 -0.04 7.15 6.91 2ysoA11 TYR 25 HE2 -0.09 0.02 -0.01 -0.04 6.85 6.73 2ysoA11 VAL 26 H 0.14 0.11 0.11 -0.55 8.24 8.05 2ysoA11 VAL 26 HA 0.10 0.13 0.42 -0.75 4.13 4.02 2ysoA11 VAL 26 HB 0.05 -0.01 0.05 -0.04 2.12 2.17 2ysoA11 VAL 26 HG13 0.02 0.03 -0.02 -0.04 0.97 0.96 2ysoA11 VAL 26 HG23 0.04 0.02 0.06 -0.04 0.95 1.03 2ysoA11 SER 27 H 0.04 0.01 -0.72 -0.55 8.46 7.25 2ysoA11 SER 27 HA -0.03 0.17 0.45 -0.75 4.49 4.33 2ysoA11 SER 27 HB2 0.06 0.05 -0.11 -0.04 3.95 3.91 2ysoA11 SER 27 HB3 0.03 0.06 0.01 -0.04 3.93 3.99 2ysoA11 LEU 28 H -0.15 0.34 -0.48 -0.55 8.37 7.53 2ysoA11 LEU 28 HA -0.65 0.12 0.61 -0.75 4.35 3.67 2ysoA11 LEU 28 HB2 -0.34 0.09 0.09 -0.04 1.64 1.43 2ysoA11 LEU 28 HB3 -0.43 0.18 0.22 -0.04 1.64 1.57 2ysoA11 LEU 28 HG -0.22 -0.02 -0.25 -0.04 1.64 1.10 2ysoA11 LEU 28 HD13 -0.17 -0.02 0.00 -0.04 0.93 0.70 2ysoA11 LEU 28 HD23 -0.47 0.01 -0.02 -0.04 0.89 0.37 2ysoA11 ILE 29 H -0.09 0.35 0.03 -0.55 8.25 8.00 2ysoA11 ILE 29 HA -0.04 0.05 0.35 -0.75 4.18 3.79 2ysoA11 ILE 29 HB 0.06 0.01 0.11 -0.04 1.89 2.03 2ysoA11 ILE 29 HG12 -0.00 0.04 -0.04 -0.04 1.49 1.44 2ysoA11 ILE 29 HG13 0.01 -0.01 0.06 -0.04 1.21 1.23 2ysoA11 ILE 29 HG23 0.01 -0.01 -0.05 -0.04 0.93 0.84 2ysoA11 ILE 29 HD13 0.03 0.00 -0.01 -0.04 0.88 0.86 2ysoA11 GLU 30 H -0.07 0.15 -0.63 -0.55 8.60 7.50 2ysoA11 GLU 30 HA -0.04 0.12 0.48 -0.75 4.29 4.09 2ysoA11 GLU 30 HB2 -0.03 -0.00 0.06 -0.04 2.09 2.08 2ysoA11 GLU 30 HB3 -0.03 0.10 0.07 -0.04 1.99 2.09 2ysoA11 GLU 30 HG2 -0.07 0.06 -0.05 -0.04 2.34 2.24 2ysoA11 GLU 30 HG3 -0.04 0.03 -0.43 -0.04 2.34 1.86 2ysoA11 HIS 31 H -0.10 0.20 -0.49 -0.55 8.41 7.48 2ysoA11 HIS 31 HA -0.16 0.13 0.66 -0.75 4.63 4.52 2ysoA11 HIS 31 HB2 -0.35 0.03 0.11 -0.04 3.26 3.01 2ysoA11 HIS 31 HB3 -0.60 0.08 0.32 -0.04 3.20 2.95 2ysoA11 HIS 31 HD2 -0.10 -0.05 -0.02 -0.04 6.97 6.76 2ysoA11 HIS 31 HE1 0.22 0.02 -0.07 -0.04 7.75 7.87 2ysoA11 GLN 32 H 0.01 0.61 0.16 -0.55 8.47 8.70 2ysoA11 GLN 32 HA -0.11 -0.04 0.31 -0.75 4.36 3.77 2ysoA11 GLN 32 HB2 0.09 -0.02 0.03 -0.04 2.15 2.21 2ysoA11 GLN 32 HB3 0.10 -0.04 0.09 -0.04 2.02 2.14 2ysoA11 GLN 32 HG2 -0.04 0.13 0.05 -0.04 2.40 2.50 2ysoA11 GLN 32 HG3 -0.04 0.12 -0.14 -0.04 2.39 2.30 2ysoA11 GLN 32 HE21 0.00 0.03 -0.12 -0.04 6.97 6.84 2ysoA11 GLN 32 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.61 2ysoA11 VAL 33 H -0.14 0.11 -1.14 -0.55 8.24 6.51 2ysoA11 VAL 33 HA -0.07 -0.02 0.29 -0.75 4.13 3.58 2ysoA11 VAL 33 HB -0.11 0.15 -0.02 -0.04 2.12 2.10 2ysoA11 VAL 33 HG13 -0.06 -0.01 -0.13 -0.04 0.97 0.73 2ysoA11 VAL 33 HG23 -0.05 -0.04 0.05 -0.04 0.95 0.87 2ysoA11 LEU 34 H -0.32 0.63 -0.10 -0.55 8.37 8.03 2ysoA11 LEU 34 HA -0.14 0.01 0.31 -0.75 4.35 3.78 2ysoA11 LEU 34 HB2 -0.60 0.00 0.04 -0.04 1.64 1.04 2ysoA11 LEU 34 HB3 -0.22 -0.04 -0.02 -0.04 1.64 1.32 2ysoA11 LEU 34 HG -0.20 0.07 0.12 -0.04 1.64 1.59 2ysoA11 LEU 34 HD13 -0.16 -0.03 0.01 -0.04 0.93 0.71 2ysoA11 LEU 34 HD23 -0.08 -0.01 0.02 -0.04 0.89 0.78 2ysoA11 HIS 35 H -0.46 0.26 -0.44 -0.55 8.41 7.22 2ysoA11 HIS 35 HA -0.04 0.00 0.41 -0.75 4.63 4.25 2ysoA11 HIS 35 HB2 -0.04 0.11 0.14 -0.04 3.26 3.43 2ysoA11 HIS 35 HB3 -0.02 -0.07 0.00 -0.04 3.20 3.07 2ysoA11 HIS 35 HD2 0.01 -0.06 0.06 -0.04 6.97 6.94 2ysoA11 HIS 35 HE1 0.05 0.01 -0.15 -0.04 7.75 7.63 2ysoA11 MET 36 H 0.02 0.26 -0.03 -0.55 8.47 8.17 2ysoA11 MET 36 HA 0.02 -0.14 0.33 -0.75 4.52 3.98 2ysoA11 MET 36 HB2 -0.02 0.19 0.08 -0.04 2.15 2.36 2ysoA11 MET 36 HB3 -0.00 -0.01 -0.02 -0.04 2.03 1.95 2ysoA11 MET 36 HG2 -0.01 0.08 0.03 -0.04 2.63 2.69 2ysoA11 MET 36 HG3 -0.01 -0.05 0.00 -0.04 2.56 2.46 2ysoA11 MET 36 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05 2ysoA11 GLY 37 H 0.01 -0.00 0.17 -0.55 8.43 8.06 2ysoA11 GLY 37 HA2 0.01 -0.02 0.48 -0.51 4.01 3.97 2ysoA11 GLY 37 HA3 0.01 -0.01 0.37 -0.51 4.01 3.87 2ysoA11 GLN 38 H -0.00 -0.03 0.29 -0.55 8.47 8.18 2ysoA11 GLN 38 HA -0.01 0.22 0.88 -0.75 4.36 4.70 2ysoA11 GLN 38 HB2 -0.01 -0.06 0.01 -0.04 2.15 2.06 2ysoA11 GLN 38 HB3 -0.01 0.13 -0.07 -0.04 2.02 2.03 2ysoA11 GLN 38 HG2 -0.01 0.21 0.11 -0.04 2.40 2.67 2ysoA11 GLN 38 HG3 -0.01 -0.12 0.04 -0.04 2.39 2.26 2ysoA11 GLN 38 HE21 -0.01 -0.04 -0.07 -0.04 6.97 6.81 2ysoA11 GLN 38 HE22 -0.01 -0.04 -0.03 -0.04 7.69 7.57 2ysoA11 LYS 39 H -0.00 -0.05 0.17 -0.55 8.42 7.99 2ysoA11 LYS 39 HA -0.00 0.13 0.53 -0.75 4.32 4.22 2ysoA11 LYS 39 HB2 0.00 -0.09 0.19 -0.04 1.87 1.93 2ysoA11 LYS 39 HB3 0.00 0.01 0.04 -0.04 1.79 1.80 2ysoA11 LYS 39 HG2 -0.00 0.03 0.02 -0.04 1.46 1.47 2ysoA11 LYS 39 HG3 -0.00 -0.01 0.11 -0.04 1.46 1.52 2ysoA11 LYS 39 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 2ysoA11 LYS 39 HD3 0.00 0.02 0.03 -0.04 1.68 1.68 2ysoA11 LYS 39 HE2 0.00 0.07 0.06 -0.04 2.99 3.08 2ysoA11 LYS 39 HE3 0.00 -0.05 0.08 -0.04 2.99 2.98 2ysoA11 ASN 40 H 0.00 -0.01 0.02 -0.55 8.53 8.00 2ysoA11 ASN 40 HA 0.00 -0.04 0.34 -0.75 4.76 4.30 2ysoA11 ASN 40 HB2 0.00 -0.03 0.10 -0.04 2.88 2.91 2ysoA11 ASN 40 HB3 0.00 -0.05 0.05 -0.04 2.79 2.75 2ysoA11 ASN 40 HD21 0.00 -0.05 -0.05 -0.04 7.03 6.89 2ysoA11 ASN 40 HD22 0.00 0.02 -0.11 -0.04 7.74 7.61 2ysoA11 SER 41 H 0.00 -0.02 0.23 -0.55 8.46 8.13 2ysoA11 SER 41 HA -0.00 0.17 0.65 -0.75 4.49 4.55 2ysoA11 SER 41 HB2 -0.00 0.10 0.15 -0.04 3.95 4.15 2ysoA11 SER 41 HB3 -0.00 -0.08 0.11 -0.04 3.93 3.91 2ysoA11 GLY 42 H -0.00 0.23 0.18 -0.55 8.43 8.29 2ysoA11 GLY 42 HA2 -0.00 -0.04 0.27 -0.51 4.01 3.73 2ysoA11 GLY 42 HA3 0.00 0.17 0.57 -0.51 4.01 4.24 2ysoA11 PRO 43 HA -0.00 -0.03 0.49 -0.51 4.44 4.39 2ysoA11 PRO 43 HB2 -0.00 0.13 -0.04 -0.04 2.28 2.33 2ysoA11 PRO 43 HB3 -0.00 -0.02 0.11 -0.04 2.02 2.07 2ysoA11 PRO 43 HG2 0.00 0.09 0.06 -0.04 2.03 2.13 2ysoA11 PRO 43 HG3 0.00 0.02 0.07 -0.04 2.03 2.07 2ysoA11 PRO 43 HD2 0.00 0.16 0.19 -0.04 3.68 3.99 2ysoA11 PRO 43 HD3 0.00 0.09 0.18 -0.04 3.65 3.87 2ysoA11 SER 44 H -0.00 -0.01 0.22 -0.55 8.46 8.12 2ysoA11 SER 44 HA -0.00 0.26 0.78 -0.75 4.49 4.78 2ysoA11 SER 44 HB2 -0.00 0.01 0.03 -0.04 3.95 3.95 2ysoA11 SER 44 HB3 -0.00 0.07 0.06 -0.04 3.93 4.02 2ysoA11 SER 45 H -0.00 -0.06 0.13 -0.55 8.46 7.98 2ysoA11 SER 45 HA -0.00 0.03 0.41 -0.75 4.49 4.17 2ysoA11 SER 45 HB2 -0.00 -0.00 0.13 -0.04 3.95 4.04 2ysoA11 SER 45 HB3 -0.00 0.01 0.06 -0.04 3.93 3.96 2ysoA11 GLY 46 H 0.00 0.07 0.09 -0.55 8.43 8.05 2ysoA11 GLY 46 HA2 0.00 0.18 0.47 -0.51 4.01 4.15 2ysoA11 GLY 46 HA3 0.00 0.12 0.13 -0.51 4.01 3.74