============================================================================= 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 -6.685 -4.591 -6.826 -99.200 -91.000 PHE 22 1.000 -2.606 -2.274 1.566 -99.200 -91.000 PHE 23 1.000 -7.946 -8.102 3.360 -99.200 -91.000 TYR 25 0.840 -8.422 1.467 -6.314 -99.200 -91.000 HIS 31 0.900 1.072 0.811 1.224 -99.200 -91.000 HIS 35 0.900 5.108 2.326 -1.258 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ysoA10 GLY 1 HA2 0.01 -0.03 0.17 -0.51 4.01 3.64 2ysoA10 GLY 1 HA3 0.01 -0.05 0.17 -0.51 4.01 3.62 2ysoA10 SER 2 H 0.01 0.15 0.05 -0.55 8.46 8.12 2ysoA10 SER 2 HA 0.01 0.02 0.74 -0.75 4.49 4.49 2ysoA10 SER 2 HB2 0.01 -0.01 -0.00 -0.04 3.95 3.91 2ysoA10 SER 2 HB3 0.01 0.03 0.11 -0.04 3.93 4.03 2ysoA10 SER 3 H 0.00 -0.03 0.15 -0.55 8.46 8.04 2ysoA10 SER 3 HA 0.00 0.25 0.92 -0.75 4.49 4.91 2ysoA10 SER 3 HB2 0.00 0.00 0.02 -0.04 3.95 3.93 2ysoA10 SER 3 HB3 0.00 0.08 -0.14 -0.04 3.93 3.83 2ysoA10 GLY 4 H 0.00 -0.08 0.10 -0.55 8.43 7.91 2ysoA10 GLY 4 HA2 0.00 0.18 0.49 -0.51 4.01 4.17 2ysoA10 GLY 4 HA3 0.00 -0.12 0.43 -0.51 4.01 3.82 2ysoA10 SER 5 H 0.00 -0.04 0.17 -0.55 8.46 8.05 2ysoA10 SER 5 HA 0.00 0.35 0.87 -0.75 4.49 4.96 2ysoA10 SER 5 HB2 0.00 -0.14 0.15 -0.04 3.95 3.93 2ysoA10 SER 5 HB3 0.00 0.01 0.03 -0.04 3.93 3.94 2ysoA10 SER 6 H 0.00 -0.06 0.14 -0.55 8.46 8.00 2ysoA10 SER 6 HA 0.01 -0.00 0.29 -0.75 4.49 4.03 2ysoA10 SER 6 HB2 0.01 0.18 -0.31 -0.04 3.95 3.78 2ysoA10 SER 6 HB3 0.01 0.07 0.18 -0.04 3.93 4.14 2ysoA10 GLY 7 H 0.01 -0.17 -0.22 -0.55 8.43 7.49 2ysoA10 GLY 7 HA2 0.01 0.29 0.89 -0.51 4.01 4.69 2ysoA10 GLY 7 HA3 0.01 0.01 0.21 -0.51 4.01 3.73 2ysoA10 SER 8 H 0.01 0.03 0.09 -0.55 8.46 8.04 2ysoA10 SER 8 HA 0.01 0.07 0.34 -0.75 4.49 4.16 2ysoA10 SER 8 HB2 0.00 0.05 0.01 -0.04 3.95 3.97 2ysoA10 SER 8 HB3 0.00 0.03 0.13 -0.04 3.93 4.06 2ysoA10 ARG 9 H 0.01 -0.14 -0.19 -0.55 8.46 7.58 2ysoA10 ARG 9 HA 0.01 -0.02 0.31 -0.75 4.34 3.89 2ysoA10 ARG 9 HB2 0.00 -0.03 -0.12 -0.04 1.90 1.71 2ysoA10 ARG 9 HB3 0.00 0.09 -0.05 -0.04 1.80 1.81 2ysoA10 ARG 9 HG2 0.00 -0.11 0.06 -0.04 1.67 1.58 2ysoA10 ARG 9 HG3 0.00 -0.01 0.01 -0.04 1.67 1.63 2ysoA10 ARG 9 HD2 0.00 0.02 0.04 -0.04 3.22 3.24 2ysoA10 ARG 9 HD3 0.00 -0.01 0.02 -0.04 3.22 3.20 2ysoA10 GLU 10 H 0.01 0.04 0.17 -0.55 8.60 8.27 2ysoA10 GLU 10 HA 0.02 0.21 0.79 -0.75 4.29 4.56 2ysoA10 GLU 10 HB2 0.02 -0.05 0.18 -0.04 2.09 2.20 2ysoA10 GLU 10 HB3 0.05 -0.02 -0.02 -0.04 1.99 1.96 2ysoA10 GLU 10 HG2 0.03 0.09 0.02 -0.04 2.34 2.44 2ysoA10 GLU 10 HG3 0.02 -0.00 0.03 -0.04 2.34 2.34 2ysoA10 LYS 11 H -0.01 0.27 0.13 -0.55 8.42 8.27 2ysoA10 LYS 11 HA -0.04 0.10 0.95 -0.75 4.32 4.57 2ysoA10 LYS 11 HB2 -0.06 0.03 0.09 -0.04 1.87 1.89 2ysoA10 LYS 11 HB3 -0.11 0.07 0.00 -0.04 1.79 1.71 2ysoA10 LYS 11 HG2 -0.02 0.06 -0.13 -0.04 1.46 1.32 2ysoA10 LYS 11 HG3 -0.01 0.00 -0.38 -0.04 1.46 1.03 2ysoA10 LYS 11 HD2 -0.00 -0.06 -0.08 -0.04 1.69 1.51 2ysoA10 LYS 11 HD3 -0.01 0.03 -0.05 -0.04 1.68 1.61 2ysoA10 LYS 11 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2ysoA10 LYS 11 HE3 -0.04 0.06 -0.00 -0.04 2.99 2.97 2ysoA10 SER 12 H -0.07 0.10 0.10 -0.55 8.46 8.05 2ysoA10 SER 12 HA -0.10 0.16 0.60 -0.75 4.49 4.40 2ysoA10 SER 12 HB2 -0.09 -0.05 0.05 -0.04 3.95 3.82 2ysoA10 SER 12 HB3 -0.16 0.11 0.14 -0.04 3.93 3.98 2ysoA10 HIS 13 H -0.00 0.22 -0.00 -0.55 8.41 8.08 2ysoA10 HIS 13 HA 0.03 0.24 0.90 -0.75 4.63 5.05 2ysoA10 HIS 13 HB2 0.10 -0.11 0.05 -0.04 3.26 3.26 2ysoA10 HIS 13 HB3 0.08 0.04 0.03 -0.04 3.20 3.30 2ysoA10 HIS 13 HD2 0.20 -0.10 -0.11 -0.04 6.97 6.91 2ysoA10 HIS 13 HE1 0.07 0.01 -0.04 -0.04 7.75 7.75 2ysoA10 GLN 14 H 0.01 0.19 -0.04 -0.55 8.47 8.07 2ysoA10 GLN 14 HA -0.13 0.06 0.57 -0.75 4.36 4.11 2ysoA10 GLN 14 HB2 -0.06 -0.03 0.10 -0.04 2.15 2.13 2ysoA10 GLN 14 HB3 -0.02 -0.00 0.00 -0.04 2.02 1.96 2ysoA10 GLN 14 HG2 -0.07 0.02 -0.02 -0.04 2.40 2.29 2ysoA10 GLN 14 HG3 -0.12 0.14 0.14 -0.04 2.39 2.50 2ysoA10 GLN 14 HE21 -0.08 -0.00 -0.08 -0.04 6.97 6.77 2ysoA10 GLN 14 HE22 -0.05 0.00 -0.05 -0.04 7.69 7.56 2ysoA10 CYS 15 H -0.13 0.44 0.29 -0.55 8.50 8.56 2ysoA10 CYS 15 HA 0.08 0.17 0.64 -0.75 4.58 4.71 2ysoA10 CYS 15 HB2 0.17 0.10 0.08 -0.04 2.97 3.29 2ysoA10 CYS 15 HB3 -0.00 -0.24 0.28 -0.04 2.97 2.97 2ysoA10 ARG 16 H 0.01 0.25 0.11 -0.55 8.46 8.28 2ysoA10 ARG 16 HA -0.01 0.19 0.68 -0.75 4.34 4.45 2ysoA10 ARG 16 HB2 0.00 0.04 0.02 -0.04 1.90 1.92 2ysoA10 ARG 16 HB3 -0.01 0.02 0.15 -0.04 1.80 1.91 2ysoA10 ARG 16 HG2 -0.02 0.02 0.12 -0.04 1.67 1.76 2ysoA10 ARG 16 HG3 -0.01 0.01 0.02 -0.04 1.67 1.65 2ysoA10 ARG 16 HD2 -0.01 0.01 0.01 -0.04 3.22 3.19 2ysoA10 ARG 16 HD3 -0.00 -0.00 -0.00 -0.04 3.22 3.18 2ysoA10 GLU 17 H -0.01 -0.12 -0.54 -0.55 8.60 7.38 2ysoA10 GLU 17 HA -0.11 0.27 0.84 -0.75 4.29 4.54 2ysoA10 GLU 17 HB2 -0.42 -0.14 -0.05 -0.04 2.09 1.44 2ysoA10 GLU 17 HB3 -0.79 0.08 -0.08 -0.04 1.99 1.16 2ysoA10 GLU 17 HG2 -0.19 -0.03 -0.27 -0.04 2.34 1.81 2ysoA10 GLU 17 HG3 -0.47 0.00 -0.06 -0.04 2.34 1.77 2ysoA10 CYS 18 H 0.06 -0.25 0.04 -0.55 8.50 7.81 2ysoA10 CYS 18 HA 0.07 0.28 0.88 -0.75 4.58 5.05 2ysoA10 CYS 18 HB2 0.13 0.07 -0.04 -0.04 2.97 3.09 2ysoA10 CYS 18 HB3 0.31 0.09 -0.12 -0.04 2.97 3.20 2ysoA10 GLY 19 H 0.06 -0.15 0.13 -0.55 8.43 7.92 2ysoA10 GLY 19 HA2 -0.04 0.11 0.41 -0.51 4.01 3.98 2ysoA10 GLY 19 HA3 -0.02 0.26 0.98 -0.51 4.01 4.72 2ysoA10 GLU 20 H -0.12 0.15 0.34 -0.55 8.60 8.42 2ysoA10 GLU 20 HA -0.25 0.28 0.82 -0.75 4.29 4.38 2ysoA10 GLU 20 HB2 -0.43 -0.10 0.03 -0.04 2.09 1.55 2ysoA10 GLU 20 HB3 -0.95 -0.02 0.05 -0.04 1.99 1.03 2ysoA10 GLU 20 HG2 -0.10 -0.04 -0.34 -0.04 2.34 1.82 2ysoA10 GLU 20 HG3 -0.24 0.02 -0.05 -0.04 2.34 2.03 2ysoA10 ILE 21 H -0.60 0.26 0.10 -0.55 8.25 7.45 2ysoA10 ILE 21 HA -0.42 0.06 0.77 -0.75 4.18 3.83 2ysoA10 ILE 21 HB -0.29 0.02 0.09 -0.04 1.89 1.66 2ysoA10 ILE 21 HG12 -0.17 0.01 -0.04 -0.04 1.49 1.25 2ysoA10 ILE 21 HG13 -0.21 -0.11 -0.78 -0.04 1.21 0.06 2ysoA10 ILE 21 HG23 -0.30 0.04 -0.12 -0.04 0.93 0.51 2ysoA10 ILE 21 HD13 -0.11 0.02 -0.08 -0.04 0.88 0.67 2ysoA10 PHE 22 H -0.35 0.20 -0.01 -0.55 8.34 7.62 2ysoA10 PHE 22 HA -0.43 0.24 0.87 -0.75 4.62 4.54 2ysoA10 PHE 22 HB2 -0.07 0.07 -0.06 -0.04 3.15 3.04 2ysoA10 PHE 22 HB3 -0.06 -0.12 0.11 -0.04 3.06 2.95 2ysoA10 PHE 22 HD2 -0.08 0.08 -0.06 -0.04 7.28 7.18 2ysoA10 PHE 22 HE2 -0.17 0.03 -0.05 -0.04 7.38 7.15 2ysoA10 PHE 22 HZ -1.08 0.05 -0.04 -0.04 7.32 6.21 2ysoA10 PHE 23 H 0.21 0.02 0.17 -0.55 8.34 8.19 2ysoA10 PHE 23 HA 0.07 0.23 0.93 -0.75 4.62 5.10 2ysoA10 PHE 23 HB2 0.07 -0.04 0.09 -0.04 3.15 3.22 2ysoA10 PHE 23 HB3 0.05 0.06 0.03 -0.04 3.06 3.15 2ysoA10 PHE 23 HD2 0.05 -0.02 -0.01 -0.04 7.28 7.25 2ysoA10 PHE 23 HE2 0.02 0.02 -0.04 -0.04 7.38 7.34 2ysoA10 PHE 23 HZ 0.00 0.03 -0.04 -0.04 7.32 7.27 2ysoA10 GLN 24 H 0.26 -0.00 0.20 -0.55 8.47 8.38 2ysoA10 GLN 24 HA 0.18 0.26 0.84 -0.75 4.36 4.88 2ysoA10 GLN 24 HB2 0.11 -0.03 0.19 -0.04 2.15 2.38 2ysoA10 GLN 24 HB3 0.10 -0.05 0.07 -0.04 2.02 2.10 2ysoA10 GLN 24 HG2 0.11 0.10 0.02 -0.04 2.40 2.59 2ysoA10 GLN 24 HG3 0.14 -0.02 0.00 -0.04 2.39 2.48 2ysoA10 GLN 24 HE21 0.04 0.03 0.00 -0.04 6.97 7.00 2ysoA10 GLN 24 HE22 0.03 0.04 0.01 -0.04 7.69 7.73 2ysoA10 TYR 25 H 0.26 0.31 0.20 -0.55 8.29 8.51 2ysoA10 TYR 25 HA 0.09 0.09 0.36 -0.75 4.56 4.35 2ysoA10 TYR 25 HB2 0.09 0.13 0.16 -0.04 3.06 3.39 2ysoA10 TYR 25 HB3 0.04 -0.00 0.11 -0.04 2.98 3.09 2ysoA10 TYR 25 HD2 -0.08 0.02 -0.08 -0.04 7.15 6.97 2ysoA10 TYR 25 HE2 -0.11 0.05 -0.02 -0.04 6.85 6.73 2ysoA10 VAL 26 H 0.14 0.11 -0.23 -0.55 8.24 7.71 2ysoA10 VAL 26 HA 0.02 0.10 0.33 -0.75 4.13 3.83 2ysoA10 VAL 26 HB 0.03 -0.04 0.00 -0.04 2.12 2.08 2ysoA10 VAL 26 HG13 -0.00 0.03 -0.08 -0.04 0.97 0.88 2ysoA10 VAL 26 HG23 0.08 0.02 0.03 -0.04 0.95 1.05 2ysoA10 SER 27 H -0.05 0.26 -0.41 -0.55 8.46 7.72 2ysoA10 SER 27 HA -0.19 0.10 0.45 -0.75 4.49 4.09 2ysoA10 SER 27 HB2 -0.11 0.17 0.21 -0.04 3.95 4.18 2ysoA10 SER 27 HB3 -0.57 -0.00 0.02 -0.04 3.93 3.33 2ysoA10 LEU 28 H -0.25 0.31 -0.15 -0.55 8.37 7.73 2ysoA10 LEU 28 HA -0.32 0.03 0.48 -0.75 4.35 3.80 2ysoA10 LEU 28 HB2 -0.04 -0.03 0.09 -0.04 1.64 1.62 2ysoA10 LEU 28 HB3 -0.45 0.06 0.20 -0.04 1.64 1.41 2ysoA10 LEU 28 HG -0.05 -0.02 -0.15 -0.04 1.64 1.37 2ysoA10 LEU 28 HD13 0.33 0.02 -0.03 -0.04 0.93 1.22 2ysoA10 LEU 28 HD23 -0.11 0.02 -0.04 -0.04 0.89 0.73 2ysoA10 ILE 29 H -0.47 0.55 0.08 -0.55 8.25 7.85 2ysoA10 ILE 29 HA -0.19 0.03 0.32 -0.75 4.18 3.58 2ysoA10 ILE 29 HB -0.37 -0.01 0.08 -0.04 1.89 1.56 2ysoA10 ILE 29 HG12 -0.04 0.03 -0.02 -0.04 1.49 1.42 2ysoA10 ILE 29 HG13 -0.05 -0.01 0.08 -0.04 1.21 1.18 2ysoA10 ILE 29 HG23 -0.07 0.00 -0.06 -0.04 0.93 0.76 2ysoA10 ILE 29 HD13 0.09 -0.00 -0.01 -0.04 0.88 0.92 2ysoA10 GLU 30 H -0.17 0.14 -0.93 -0.55 8.60 7.10 2ysoA10 GLU 30 HA -0.07 0.10 0.64 -0.75 4.29 4.21 2ysoA10 GLU 30 HB2 -0.08 0.07 0.08 -0.04 2.09 2.12 2ysoA10 GLU 30 HB3 -0.12 0.06 0.14 -0.04 1.99 2.03 2ysoA10 GLU 30 HG2 -0.05 -0.03 -0.01 -0.04 2.34 2.21 2ysoA10 GLU 30 HG3 -0.06 -0.01 -0.14 -0.04 2.34 2.10 2ysoA10 HIS 31 H -0.14 0.56 0.15 -0.55 8.41 8.42 2ysoA10 HIS 31 HA -0.11 0.01 0.40 -0.75 4.63 4.18 2ysoA10 HIS 31 HB2 -0.41 -0.00 0.16 -0.04 3.26 2.97 2ysoA10 HIS 31 HB3 -0.25 0.04 0.26 -0.04 3.20 3.20 2ysoA10 HIS 31 HD2 0.37 -0.02 -0.09 -0.04 6.97 7.19 2ysoA10 HIS 31 HE1 0.02 0.04 -0.06 -0.04 7.75 7.71 2ysoA10 GLN 32 H -0.05 0.61 -0.30 -0.55 8.47 8.19 2ysoA10 GLN 32 HA 0.02 -0.03 0.33 -0.75 4.36 3.92 2ysoA10 GLN 32 HB2 -0.05 0.17 -0.01 -0.04 2.15 2.22 2ysoA10 GLN 32 HB3 -0.01 -0.02 -0.05 -0.04 2.02 1.89 2ysoA10 GLN 32 HG2 0.05 -0.03 -0.04 -0.04 2.40 2.33 2ysoA10 GLN 32 HG3 -0.03 -0.01 -0.09 -0.04 2.39 2.22 2ysoA10 GLN 32 HE21 -0.02 0.02 -0.04 -0.04 6.97 6.89 2ysoA10 GLN 32 HE22 -0.02 0.01 -0.04 -0.04 7.69 7.59 2ysoA10 VAL 33 H -0.08 0.35 -0.38 -0.55 8.24 7.58 2ysoA10 VAL 33 HA -0.04 -0.02 0.34 -0.75 4.13 3.65 2ysoA10 VAL 33 HB -0.07 0.10 0.13 -0.04 2.12 2.24 2ysoA10 VAL 33 HG13 -0.04 -0.01 -0.05 -0.04 0.97 0.83 2ysoA10 VAL 33 HG23 -0.04 -0.02 0.17 -0.04 0.95 1.02 2ysoA10 LEU 34 H -0.17 0.29 -0.31 -0.55 8.37 7.64 2ysoA10 LEU 34 HA -0.10 0.01 0.34 -0.75 4.35 3.85 2ysoA10 LEU 34 HB2 -0.41 0.11 0.10 -0.04 1.64 1.39 2ysoA10 LEU 34 HB3 -0.20 -0.05 0.02 -0.04 1.64 1.38 2ysoA10 LEU 34 HG -0.10 0.02 0.07 -0.04 1.64 1.59 2ysoA10 LEU 34 HD13 0.01 -0.03 0.03 -0.04 0.93 0.89 2ysoA10 LEU 34 HD23 -0.05 -0.01 0.01 -0.04 0.89 0.80 2ysoA10 HIS 35 H -0.23 0.29 -0.27 -0.55 8.41 7.65 2ysoA10 HIS 35 HA -0.06 0.00 0.43 -0.75 4.63 4.25 2ysoA10 HIS 35 HB2 -0.11 0.13 0.20 -0.04 3.26 3.43 2ysoA10 HIS 35 HB3 -0.06 -0.07 -0.03 -0.04 3.20 3.01 2ysoA10 HIS 35 HD2 -0.33 -0.04 -0.09 -0.04 6.97 6.47 2ysoA10 HIS 35 HE1 0.04 0.00 -0.20 -0.04 7.75 7.55 2ysoA10 MET 36 H 0.03 0.44 -0.02 -0.55 8.47 8.37 2ysoA10 MET 36 HA 0.01 -0.13 0.34 -0.75 4.52 3.99 2ysoA10 MET 36 HB2 -0.02 0.21 0.16 -0.04 2.15 2.46 2ysoA10 MET 36 HB3 -0.01 -0.03 -0.04 -0.04 2.03 1.91 2ysoA10 MET 36 HG2 -0.00 -0.04 0.02 -0.04 2.63 2.56 2ysoA10 MET 36 HG3 -0.01 -0.02 -0.11 -0.04 2.56 2.39 2ysoA10 MET 36 HE3 -0.02 -0.01 -0.00 -0.04 2.10 2.03 2ysoA10 GLY 37 H 0.01 0.00 0.24 -0.55 8.43 8.13 2ysoA10 GLY 37 HA2 -0.00 0.19 0.81 -0.51 4.01 4.50 2ysoA10 GLY 37 HA3 0.01 -0.02 0.33 -0.51 4.01 3.82 2ysoA10 GLN 38 H -0.00 0.18 0.10 -0.55 8.47 8.21 2ysoA10 GLN 38 HA -0.00 0.12 0.68 -0.75 4.36 4.40 2ysoA10 GLN 38 HB2 -0.01 0.03 0.09 -0.04 2.15 2.22 2ysoA10 GLN 38 HB3 -0.00 -0.04 0.20 -0.04 2.02 2.14 2ysoA10 GLN 38 HG2 -0.00 -0.04 0.00 -0.04 2.40 2.32 2ysoA10 GLN 38 HG3 -0.00 0.10 -0.12 -0.04 2.39 2.32 2ysoA10 GLN 38 HE21 -0.00 0.06 -0.02 -0.04 6.97 6.96 2ysoA10 GLN 38 HE22 -0.00 -0.05 -0.02 -0.04 7.69 7.58 2ysoA10 LYS 39 H -0.00 0.26 0.08 -0.55 8.42 8.21 2ysoA10 LYS 39 HA -0.00 0.02 0.43 -0.75 4.32 4.01 2ysoA10 LYS 39 HB2 -0.00 0.01 0.05 -0.04 1.87 1.89 2ysoA10 LYS 39 HB3 -0.00 0.01 -0.01 -0.04 1.79 1.75 2ysoA10 LYS 39 HG2 -0.00 -0.08 0.07 -0.04 1.46 1.41 2ysoA10 LYS 39 HG3 -0.00 -0.03 -0.00 -0.04 1.46 1.39 2ysoA10 LYS 39 HD2 -0.00 0.19 -0.54 -0.04 1.69 1.30 2ysoA10 LYS 39 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.58 2ysoA10 LYS 39 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 2ysoA10 LYS 39 HE3 -0.00 -0.06 -0.03 -0.04 2.99 2.86 2ysoA10 ASN 40 H -0.00 0.06 0.13 -0.55 8.53 8.17 2ysoA10 ASN 40 HA -0.00 -0.01 0.32 -0.75 4.76 4.32 2ysoA10 ASN 40 HB2 -0.00 -0.07 0.15 -0.04 2.88 2.92 2ysoA10 ASN 40 HB3 -0.00 -0.00 0.08 -0.04 2.79 2.83 2ysoA10 ASN 40 HD21 -0.00 0.17 -0.51 -0.04 7.03 6.65 2ysoA10 ASN 40 HD22 -0.00 -0.01 -0.25 -0.04 7.74 7.44 2ysoA10 SER 41 H -0.00 0.05 0.16 -0.55 8.46 8.12 2ysoA10 SER 41 HA -0.00 0.08 0.76 -0.75 4.49 4.57 2ysoA10 SER 41 HB2 -0.00 -0.11 0.06 -0.04 3.95 3.86 2ysoA10 SER 41 HB3 -0.00 0.07 0.06 -0.04 3.93 4.02 2ysoA10 GLY 42 H -0.00 0.02 0.11 -0.55 8.43 8.01 2ysoA10 GLY 42 HA2 -0.00 -0.04 0.32 -0.51 4.01 3.78 2ysoA10 GLY 42 HA3 -0.00 0.02 0.32 -0.51 4.01 3.85 2ysoA10 PRO 43 HA -0.00 0.06 0.44 -0.51 4.44 4.43 2ysoA10 PRO 43 HB2 -0.00 0.02 -0.00 -0.04 2.28 2.26 2ysoA10 PRO 43 HB3 -0.00 -0.01 0.11 -0.04 2.02 2.08 2ysoA10 PRO 43 HG2 -0.00 -0.01 0.15 -0.04 2.03 2.13 2ysoA10 PRO 43 HG3 -0.00 0.02 0.10 -0.04 2.03 2.11 2ysoA10 PRO 43 HD2 -0.00 0.14 0.24 -0.04 3.68 4.01 2ysoA10 PRO 43 HD3 -0.00 0.07 0.18 -0.04 3.65 3.87 2ysoA10 SER 44 H -0.00 0.08 0.04 -0.55 8.46 8.03 2ysoA10 SER 44 HA -0.00 0.18 0.90 -0.75 4.49 4.81 2ysoA10 SER 44 HB2 -0.00 -0.09 0.14 -0.04 3.95 3.96 2ysoA10 SER 44 HB3 -0.00 -0.05 -0.03 -0.04 3.93 3.80 2ysoA10 SER 45 H -0.00 0.02 0.11 -0.55 8.46 8.05 2ysoA10 SER 45 HA -0.00 0.10 0.32 -0.75 4.49 4.16 2ysoA10 SER 45 HB2 -0.00 -0.03 0.04 -0.04 3.95 3.92 2ysoA10 SER 45 HB3 -0.00 -0.03 0.10 -0.04 3.93 3.96 2ysoA10 GLY 46 H -0.00 0.17 0.06 -0.55 8.43 8.11 2ysoA10 GLY 46 HA2 -0.00 0.02 0.13 -0.51 4.01 3.65 2ysoA10 GLY 46 HA3 -0.00 0.27 0.64 -0.51 4.01 4.41