============================================================================= 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 -6.943 -4.599 -6.527 -99.200 -91.000 PHE 22 1.000 -2.637 -1.839 1.943 -99.200 -91.000 PHE 23 1.000 -8.185 -6.651 5.647 -99.200 -91.000 TYR 25 0.840 -8.274 0.142 -6.138 -99.200 -91.000 HIS 31 0.900 0.917 1.177 1.676 -99.200 -91.000 HIS 35 0.900 5.466 2.267 -0.878 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ysoA2 GLY 1 HA2 -0.00 -0.06 0.21 -0.51 4.01 3.65 2ysoA2 GLY 1 HA3 -0.00 -0.03 0.12 -0.51 4.01 3.58 2ysoA2 SER 2 H -0.00 0.25 0.08 -0.55 8.46 8.24 2ysoA2 SER 2 HA -0.00 0.07 0.51 -0.75 4.49 4.32 2ysoA2 SER 2 HB2 -0.00 -0.12 0.05 -0.04 3.95 3.84 2ysoA2 SER 2 HB3 -0.00 0.20 -0.21 -0.04 3.93 3.88 2ysoA2 SER 3 H -0.00 0.15 0.08 -0.55 8.46 8.14 2ysoA2 SER 3 HA -0.00 0.06 0.34 -0.75 4.49 4.14 2ysoA2 SER 3 HB2 -0.00 0.03 0.10 -0.04 3.95 4.04 2ysoA2 SER 3 HB3 -0.00 -0.06 0.05 -0.04 3.93 3.88 2ysoA2 GLY 4 H -0.00 0.01 -0.45 -0.55 8.43 7.44 2ysoA2 GLY 4 HA2 -0.00 0.13 0.30 -0.51 4.01 3.92 2ysoA2 GLY 4 HA3 -0.00 0.05 0.49 -0.51 4.01 4.04 2ysoA2 SER 5 H -0.00 0.17 0.01 -0.55 8.46 8.09 2ysoA2 SER 5 HA -0.00 0.15 0.69 -0.75 4.49 4.58 2ysoA2 SER 5 HB2 -0.00 -0.02 0.11 -0.04 3.95 4.00 2ysoA2 SER 5 HB3 -0.00 -0.01 0.21 -0.04 3.93 4.09 2ysoA2 SER 6 H -0.00 0.30 0.13 -0.55 8.46 8.34 2ysoA2 SER 6 HA -0.00 0.14 0.63 -0.75 4.49 4.50 2ysoA2 SER 6 HB2 -0.00 0.06 0.04 -0.04 3.95 4.01 2ysoA2 SER 6 HB3 -0.00 -0.05 0.08 -0.04 3.93 3.92 2ysoA2 GLY 7 H 0.00 0.10 0.09 -0.55 8.43 8.07 2ysoA2 GLY 7 HA2 0.00 -0.03 0.35 -0.51 4.01 3.82 2ysoA2 GLY 7 HA3 -0.00 0.22 0.70 -0.51 4.01 4.42 2ysoA2 SER 8 H 0.00 0.20 0.15 -0.55 8.46 8.27 2ysoA2 SER 8 HA 0.00 0.17 0.96 -0.75 4.49 4.87 2ysoA2 SER 8 HB2 0.00 -0.04 0.07 -0.04 3.95 3.94 2ysoA2 SER 8 HB3 0.00 0.12 0.02 -0.04 3.93 4.03 2ysoA2 ARG 9 H -0.00 0.11 0.14 -0.55 8.46 8.17 2ysoA2 ARG 9 HA -0.00 0.06 0.50 -0.75 4.34 4.15 2ysoA2 ARG 9 HB2 -0.00 -0.02 0.13 -0.04 1.90 1.97 2ysoA2 ARG 9 HB3 -0.01 0.07 -0.00 -0.04 1.80 1.82 2ysoA2 ARG 9 HG2 -0.00 0.02 0.03 -0.04 1.67 1.68 2ysoA2 ARG 9 HG3 -0.00 0.02 0.03 -0.04 1.67 1.68 2ysoA2 ARG 9 HD2 -0.00 -0.04 -0.04 -0.04 3.22 3.10 2ysoA2 ARG 9 HD3 -0.00 0.00 0.05 -0.04 3.22 3.22 2ysoA2 GLU 10 H -0.01 0.17 0.23 -0.55 8.60 8.45 2ysoA2 GLU 10 HA -0.00 0.20 0.89 -0.75 4.29 4.62 2ysoA2 GLU 10 HB2 0.01 0.07 -0.07 -0.04 2.09 2.05 2ysoA2 GLU 10 HB3 0.00 -0.02 -0.04 -0.04 1.99 1.89 2ysoA2 GLU 10 HG2 0.02 0.03 0.11 -0.04 2.34 2.46 2ysoA2 GLU 10 HG3 0.02 0.01 -0.01 -0.04 2.34 2.32 2ysoA2 LYS 11 H -0.02 0.22 0.12 -0.55 8.42 8.19 2ysoA2 LYS 11 HA -0.07 0.12 0.89 -0.75 4.32 4.51 2ysoA2 LYS 11 HB2 -0.15 0.06 0.05 -0.04 1.87 1.80 2ysoA2 LYS 11 HB3 -0.06 0.01 -0.16 -0.04 1.79 1.54 2ysoA2 LYS 11 HG2 -0.05 -0.05 0.13 -0.04 1.46 1.45 2ysoA2 LYS 11 HG3 -0.33 0.03 -0.05 -0.04 1.46 1.07 2ysoA2 LYS 11 HD2 -0.03 0.01 -0.04 -0.04 1.69 1.59 2ysoA2 LYS 11 HD3 0.02 -0.02 0.00 -0.04 1.68 1.63 2ysoA2 LYS 11 HE2 0.14 -0.03 -0.03 -0.04 2.99 3.04 2ysoA2 LYS 11 HE3 -0.12 0.06 -0.03 -0.04 2.99 2.85 2ysoA2 SER 12 H -0.09 0.13 0.13 -0.55 8.46 8.08 2ysoA2 SER 12 HA -0.03 0.16 0.61 -0.75 4.49 4.47 2ysoA2 SER 12 HB2 -0.03 -0.00 0.05 -0.04 3.95 3.93 2ysoA2 SER 12 HB3 0.01 -0.02 0.05 -0.04 3.93 3.93 2ysoA2 HIS 13 H 0.10 0.20 0.10 -0.55 8.41 8.27 2ysoA2 HIS 13 HA 0.08 0.20 0.94 -0.75 4.63 5.10 2ysoA2 HIS 13 HB2 0.16 -0.00 0.15 -0.04 3.26 3.52 2ysoA2 HIS 13 HB3 0.15 0.01 0.10 -0.04 3.20 3.41 2ysoA2 HIS 13 HD2 0.16 -0.01 -0.03 -0.04 6.97 7.05 2ysoA2 HIS 13 HE1 -0.02 -0.01 -0.02 -0.04 7.75 7.65 2ysoA2 GLN 14 H 0.09 0.15 -0.00 -0.55 8.47 8.16 2ysoA2 GLN 14 HA 0.10 0.21 0.65 -0.75 4.36 4.56 2ysoA2 GLN 14 HB2 0.03 -0.00 0.03 -0.04 2.15 2.17 2ysoA2 GLN 14 HB3 0.05 -0.01 -0.03 -0.04 2.02 1.99 2ysoA2 GLN 14 HG2 0.03 -0.13 -0.11 -0.04 2.40 2.16 2ysoA2 GLN 14 HG3 0.01 0.04 -0.15 -0.04 2.39 2.26 2ysoA2 GLN 14 HE21 -0.01 -0.01 -0.16 -0.04 6.97 6.74 2ysoA2 GLN 14 HE22 -0.00 0.04 -0.09 -0.04 7.69 7.60 2ysoA2 CYS 15 H 0.09 0.43 0.26 -0.55 8.50 8.73 2ysoA2 CYS 15 HA 0.10 0.23 0.92 -0.75 4.58 5.08 2ysoA2 CYS 15 HB2 0.20 0.13 0.03 -0.04 2.97 3.29 2ysoA2 CYS 15 HB3 0.16 -0.22 0.32 -0.04 2.97 3.19 2ysoA2 ARG 16 H 0.05 0.32 -0.11 -0.55 8.46 8.16 2ysoA2 ARG 16 HA 0.01 0.08 0.23 -0.75 4.34 3.91 2ysoA2 ARG 16 HB2 0.00 0.08 -0.04 -0.04 1.90 1.91 2ysoA2 ARG 16 HB3 0.02 0.01 0.05 -0.04 1.80 1.84 2ysoA2 ARG 16 HG2 0.03 -0.01 0.07 -0.04 1.67 1.72 2ysoA2 ARG 16 HG3 -0.00 0.02 -0.06 -0.04 1.67 1.60 2ysoA2 ARG 16 HD2 0.01 0.02 -0.03 -0.04 3.22 3.19 2ysoA2 ARG 16 HD3 0.01 0.03 -0.05 -0.04 3.22 3.17 2ysoA2 GLU 17 H -0.00 0.02 -0.32 -0.55 8.60 7.75 2ysoA2 GLU 17 HA -0.13 0.05 0.29 -0.75 4.29 3.76 2ysoA2 GLU 17 HB2 -0.12 -0.11 -0.01 -0.04 2.09 1.81 2ysoA2 GLU 17 HB3 -0.76 0.08 -0.03 -0.04 1.99 1.24 2ysoA2 GLU 17 HG2 0.00 -0.09 0.03 -0.04 2.34 2.24 2ysoA2 GLU 17 HG3 0.03 0.07 0.02 -0.04 2.34 2.42 2ysoA2 CYS 18 H -0.02 0.13 -0.40 -0.55 8.50 7.66 2ysoA2 CYS 18 HA -0.05 0.21 0.93 -0.75 4.58 4.91 2ysoA2 CYS 18 HB2 0.12 0.02 -0.03 -0.04 2.97 3.04 2ysoA2 CYS 18 HB3 0.06 0.01 -0.14 -0.04 2.97 2.86 2ysoA2 GLY 19 H 0.07 0.16 0.20 -0.55 8.43 8.32 2ysoA2 GLY 19 HA2 0.02 -0.09 0.20 -0.51 4.01 3.62 2ysoA2 GLY 19 HA3 0.01 0.24 0.96 -0.51 4.01 4.71 2ysoA2 GLU 20 H 0.04 0.05 0.27 -0.55 8.60 8.42 2ysoA2 GLU 20 HA -0.14 0.24 0.85 -0.75 4.29 4.49 2ysoA2 GLU 20 HB2 -0.07 0.07 -0.17 -0.04 2.09 1.88 2ysoA2 GLU 20 HB3 -0.10 -0.05 -0.01 -0.04 1.99 1.79 2ysoA2 GLU 20 HG2 -0.63 0.01 -0.04 -0.04 2.34 1.63 2ysoA2 GLU 20 HG3 -0.83 0.03 0.04 -0.04 2.34 1.55 2ysoA2 ILE 21 H -0.37 0.25 0.16 -0.55 8.25 7.73 2ysoA2 ILE 21 HA -0.03 0.19 0.96 -0.75 4.18 4.55 2ysoA2 ILE 21 HB -0.20 0.02 0.03 -0.04 1.89 1.71 2ysoA2 ILE 21 HG12 -0.03 -0.01 -0.14 -0.04 1.49 1.27 2ysoA2 ILE 21 HG13 -0.08 -0.10 -0.39 -0.04 1.21 0.60 2ysoA2 ILE 21 HG23 -0.05 0.02 -0.12 -0.04 0.93 0.73 2ysoA2 ILE 21 HD13 -0.04 0.02 -0.07 -0.04 0.88 0.74 2ysoA2 PHE 22 H 0.13 0.29 0.14 -0.55 8.34 8.35 2ysoA2 PHE 22 HA -0.48 0.18 0.89 -0.75 4.62 4.46 2ysoA2 PHE 22 HB2 -0.08 0.05 -0.09 -0.04 3.15 2.99 2ysoA2 PHE 22 HB3 -0.14 -0.08 -0.03 -0.04 3.06 2.77 2ysoA2 PHE 22 HD2 -0.14 0.02 -0.15 -0.04 7.28 6.96 2ysoA2 PHE 22 HE2 -0.26 -0.01 -0.11 -0.04 7.38 6.96 2ysoA2 PHE 22 HZ -1.31 0.01 -0.07 -0.04 7.32 5.91 2ysoA2 PHE 23 H -0.40 0.13 0.13 -0.55 8.34 7.65 2ysoA2 PHE 23 HA 0.08 0.14 0.56 -0.75 4.62 4.65 2ysoA2 PHE 23 HB2 0.07 -0.08 0.16 -0.04 3.15 3.26 2ysoA2 PHE 23 HB3 0.05 0.05 0.06 -0.04 3.06 3.18 2ysoA2 PHE 23 HD2 0.03 0.00 0.01 -0.04 7.28 7.28 2ysoA2 PHE 23 HE2 -0.01 0.03 -0.01 -0.04 7.38 7.35 2ysoA2 PHE 23 HZ -0.02 0.03 -0.00 -0.04 7.32 7.29 2ysoA2 GLN 24 H 0.26 0.05 0.11 -0.55 8.47 8.34 2ysoA2 GLN 24 HA 0.17 0.23 0.77 -0.75 4.36 4.78 2ysoA2 GLN 24 HB2 0.16 0.08 0.11 -0.04 2.15 2.46 2ysoA2 GLN 24 HB3 0.11 -0.12 0.05 -0.04 2.02 2.02 2ysoA2 GLN 24 HG2 0.10 -0.20 0.07 -0.04 2.40 2.33 2ysoA2 GLN 24 HG3 0.11 0.10 0.11 -0.04 2.39 2.68 2ysoA2 GLN 24 HE21 0.06 -0.11 -0.02 -0.04 6.97 6.86 2ysoA2 GLN 24 HE22 0.05 0.08 -0.00 -0.04 7.69 7.79 2ysoA2 TYR 25 H 0.21 0.26 0.20 -0.55 8.29 8.41 2ysoA2 TYR 25 HA -0.05 0.15 0.41 -0.75 4.56 4.31 2ysoA2 TYR 25 HB2 -0.02 0.11 0.16 -0.04 3.06 3.27 2ysoA2 TYR 25 HB3 -0.03 0.00 0.10 -0.04 2.98 3.01 2ysoA2 TYR 25 HD2 -0.36 0.02 -0.01 -0.04 7.15 6.76 2ysoA2 TYR 25 HE2 -0.33 0.04 0.00 -0.04 6.85 6.53 2ysoA2 VAL 26 H 0.07 0.10 -0.20 -0.55 8.24 7.66 2ysoA2 VAL 26 HA -0.13 0.11 0.42 -0.75 4.13 3.78 2ysoA2 VAL 26 HB 0.02 0.00 -0.02 -0.04 2.12 2.07 2ysoA2 VAL 26 HG13 -0.02 0.02 0.01 -0.04 0.97 0.94 2ysoA2 VAL 26 HG23 0.05 0.02 0.03 -0.04 0.95 1.00 2ysoA2 SER 27 H -0.04 0.25 -0.60 -0.55 8.46 7.53 2ysoA2 SER 27 HA -0.06 0.14 0.51 -0.75 4.49 4.32 2ysoA2 SER 27 HB2 0.10 0.17 0.09 -0.04 3.95 4.27 2ysoA2 SER 27 HB3 0.21 0.03 0.08 -0.04 3.93 4.21 2ysoA2 LEU 28 H -0.35 0.25 -0.29 -0.55 8.37 7.43 2ysoA2 LEU 28 HA -1.28 0.13 0.64 -0.75 4.35 3.09 2ysoA2 LEU 28 HB2 -0.41 0.03 0.03 -0.04 1.64 1.25 2ysoA2 LEU 28 HB3 -0.47 0.06 0.19 -0.04 1.64 1.39 2ysoA2 LEU 28 HG -0.27 -0.02 -0.29 -0.04 1.64 1.02 2ysoA2 LEU 28 HD13 -0.30 -0.01 -0.11 -0.04 0.93 0.47 2ysoA2 LEU 28 HD23 -0.02 0.05 -0.09 -0.04 0.89 0.80 2ysoA2 ILE 29 H -0.56 0.50 0.13 -0.55 8.25 7.77 2ysoA2 ILE 29 HA -0.28 0.05 0.33 -0.75 4.18 3.53 2ysoA2 ILE 29 HB -0.59 0.03 0.13 -0.04 1.89 1.42 2ysoA2 ILE 29 HG12 -0.13 0.03 -0.11 -0.04 1.49 1.24 2ysoA2 ILE 29 HG13 -0.17 -0.00 0.06 -0.04 1.21 1.06 2ysoA2 ILE 29 HG23 -0.19 0.01 -0.04 -0.04 0.93 0.66 2ysoA2 ILE 29 HD13 -0.06 -0.00 -0.01 -0.04 0.88 0.76 2ysoA2 GLU 30 H -0.22 0.18 -0.57 -0.55 8.60 7.45 2ysoA2 GLU 30 HA -0.10 0.08 0.45 -0.75 4.29 3.97 2ysoA2 GLU 30 HB2 -0.10 0.09 0.06 -0.04 2.09 2.10 2ysoA2 GLU 30 HB3 -0.07 -0.00 -0.05 -0.04 1.99 1.83 2ysoA2 GLU 30 HG2 -0.09 -0.06 0.01 -0.04 2.34 2.15 2ysoA2 GLU 30 HG3 -0.05 0.00 0.03 -0.04 2.34 2.28 2ysoA2 HIS 31 H -0.18 0.18 -0.30 -0.55 8.41 7.57 2ysoA2 HIS 31 HA -0.12 0.01 0.37 -0.75 4.63 4.13 2ysoA2 HIS 31 HB2 -0.20 0.04 0.17 -0.04 3.26 3.22 2ysoA2 HIS 31 HB3 -0.62 0.07 0.26 -0.04 3.20 2.88 2ysoA2 HIS 31 HD2 -0.01 -0.00 -0.24 -0.04 6.97 6.68 2ysoA2 HIS 31 HE1 0.12 0.02 -0.06 -0.04 7.75 7.79 2ysoA2 GLN 32 H -0.10 0.60 -0.30 -0.55 8.47 8.12 2ysoA2 GLN 32 HA 0.02 -0.07 0.26 -0.75 4.36 3.82 2ysoA2 GLN 32 HB2 -0.09 0.32 0.06 -0.04 2.15 2.40 2ysoA2 GLN 32 HB3 -0.03 -0.00 -0.10 -0.04 2.02 1.84 2ysoA2 GLN 32 HG2 0.08 -0.09 -0.00 -0.04 2.40 2.35 2ysoA2 GLN 32 HG3 -0.06 0.02 -0.09 -0.04 2.39 2.21 2ysoA2 GLN 32 HE21 -0.09 0.09 0.03 -0.04 6.97 6.96 2ysoA2 GLN 32 HE22 -0.03 -0.03 -0.01 -0.04 7.69 7.58 2ysoA2 VAL 33 H -0.14 0.34 -0.44 -0.55 8.24 7.45 2ysoA2 VAL 33 HA -0.09 -0.03 0.28 -0.75 4.13 3.54 2ysoA2 VAL 33 HB -0.13 0.13 0.11 -0.04 2.12 2.20 2ysoA2 VAL 33 HG13 -0.08 -0.01 -0.11 -0.04 0.97 0.73 2ysoA2 VAL 33 HG23 -0.07 -0.00 0.09 -0.04 0.95 0.93 2ysoA2 LEU 34 H -0.36 0.56 -0.29 -0.55 8.37 7.74 2ysoA2 LEU 34 HA -0.22 -0.03 0.37 -0.75 4.35 3.71 2ysoA2 LEU 34 HB2 -0.99 0.11 0.10 -0.04 1.64 0.82 2ysoA2 LEU 34 HB3 -0.52 -0.06 -0.03 -0.04 1.64 0.99 2ysoA2 LEU 34 HG -0.32 0.03 0.12 -0.04 1.64 1.43 2ysoA2 LEU 34 HD13 -0.30 -0.04 0.01 -0.04 0.93 0.56 2ysoA2 LEU 34 HD23 -0.13 -0.02 0.03 -0.04 0.89 0.74 2ysoA2 HIS 35 H -0.52 0.48 -0.16 -0.55 8.41 7.66 2ysoA2 HIS 35 HA -0.04 0.06 0.55 -0.75 4.63 4.44 2ysoA2 HIS 35 HB2 -0.03 0.01 0.12 -0.04 3.26 3.32 2ysoA2 HIS 35 HB3 -0.02 -0.04 0.15 -0.04 3.20 3.25 2ysoA2 HIS 35 HD2 0.01 -0.04 -0.01 -0.04 6.97 6.89 2ysoA2 HIS 35 HE1 0.08 0.00 -0.12 -0.04 7.75 7.67 2ysoA2 MET 36 H -0.06 0.62 -0.78 -0.55 8.47 7.70 2ysoA2 MET 36 HA 0.00 -0.02 0.81 -0.75 4.52 4.56 2ysoA2 MET 36 HB2 -0.05 0.12 0.14 -0.04 2.15 2.33 2ysoA2 MET 36 HB3 -0.02 -0.08 0.02 -0.04 2.03 1.91 2ysoA2 MET 36 HG2 0.00 0.03 0.02 -0.04 2.63 2.64 2ysoA2 MET 36 HG3 -0.00 0.02 -0.44 -0.04 2.56 2.10 2ysoA2 MET 36 HE3 -0.04 -0.02 -0.19 -0.04 2.10 1.82 2ysoA2 GLY 37 H -0.00 0.09 0.02 -0.55 8.43 7.99 2ysoA2 GLY 37 HA2 -0.02 0.18 0.62 -0.51 4.01 4.28 2ysoA2 GLY 37 HA3 -0.01 0.01 0.34 -0.51 4.01 3.83 2ysoA2 GLN 38 H -0.01 0.20 0.06 -0.55 8.47 8.18 2ysoA2 GLN 38 HA -0.00 0.17 0.84 -0.75 4.36 4.61 2ysoA2 GLN 38 HB2 -0.01 -0.00 0.19 -0.04 2.15 2.29 2ysoA2 GLN 38 HB3 -0.00 0.04 0.07 -0.04 2.02 2.09 2ysoA2 GLN 38 HG2 -0.01 -0.03 -0.13 -0.04 2.40 2.19 2ysoA2 GLN 38 HG3 -0.01 0.01 0.00 -0.04 2.39 2.35 2ysoA2 GLN 38 HE21 -0.01 0.04 -0.09 -0.04 6.97 6.87 2ysoA2 GLN 38 HE22 -0.01 -0.03 -0.01 -0.04 7.69 7.60 2ysoA2 LYS 39 H -0.00 0.19 -0.00 -0.55 8.42 8.05 2ysoA2 LYS 39 HA 0.00 0.24 0.92 -0.75 4.32 4.73 2ysoA2 LYS 39 HB2 0.00 -0.01 -0.13 -0.04 1.87 1.70 2ysoA2 LYS 39 HB3 0.00 -0.04 0.07 -0.04 1.79 1.78 2ysoA2 LYS 39 HG2 0.00 -0.01 -0.11 -0.04 1.46 1.30 2ysoA2 LYS 39 HG3 0.00 0.03 0.01 -0.04 1.46 1.45 2ysoA2 LYS 39 HD2 0.01 0.03 -0.03 -0.04 1.69 1.65 2ysoA2 LYS 39 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.59 2ysoA2 LYS 39 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.88 2ysoA2 LYS 39 HE3 0.00 0.00 -0.02 -0.04 2.99 2.93 2ysoA2 ASN 40 H -0.00 0.06 0.15 -0.55 8.53 8.20 2ysoA2 ASN 40 HA -0.00 0.15 0.72 -0.75 4.76 4.87 2ysoA2 ASN 40 HB2 -0.00 0.04 0.00 -0.04 2.88 2.89 2ysoA2 ASN 40 HB3 0.00 0.02 0.08 -0.04 2.79 2.85 2ysoA2 ASN 40 HD21 -0.00 -0.05 0.17 -0.04 7.03 7.10 2ysoA2 ASN 40 HD22 -0.00 0.06 0.12 -0.04 7.74 7.88 2ysoA2 SER 41 H -0.00 0.21 0.11 -0.55 8.46 8.24 2ysoA2 SER 41 HA -0.00 0.09 0.68 -0.75 4.49 4.51 2ysoA2 SER 41 HB2 -0.00 -0.00 0.23 -0.04 3.95 4.14 2ysoA2 SER 41 HB3 -0.00 0.05 0.08 -0.04 3.93 4.01 2ysoA2 GLY 42 H -0.00 0.24 0.00 -0.55 8.43 8.12 2ysoA2 GLY 42 HA2 -0.00 0.24 0.91 -0.51 4.01 4.65 2ysoA2 GLY 42 HA3 -0.00 0.03 0.32 -0.51 4.01 3.85 2ysoA2 PRO 43 HA -0.00 0.12 0.36 -0.51 4.44 4.41 2ysoA2 PRO 43 HB2 -0.00 0.03 0.04 -0.04 2.28 2.30 2ysoA2 PRO 43 HB3 -0.00 0.03 0.10 -0.04 2.02 2.10 2ysoA2 PRO 43 HG2 -0.00 0.04 0.01 -0.04 2.03 2.04 2ysoA2 PRO 43 HG3 -0.00 0.05 0.06 -0.04 2.03 2.10 2ysoA2 PRO 43 HD2 -0.00 0.05 0.22 -0.04 3.68 3.91 2ysoA2 PRO 43 HD3 -0.00 0.14 0.16 -0.04 3.65 3.90 2ysoA2 SER 44 H -0.00 -0.09 -0.68 -0.55 8.46 7.14 2ysoA2 SER 44 HA -0.00 -0.02 0.30 -0.75 4.49 4.01 2ysoA2 SER 44 HB2 -0.00 0.02 -0.03 -0.04 3.95 3.89 2ysoA2 SER 44 HB3 -0.00 -0.04 0.05 -0.04 3.93 3.90 2ysoA2 SER 45 H -0.00 0.11 0.26 -0.55 8.46 8.28 2ysoA2 SER 45 HA -0.00 0.11 0.84 -0.75 4.49 4.68 2ysoA2 SER 45 HB2 -0.00 -0.08 0.10 -0.04 3.95 3.93 2ysoA2 SER 45 HB3 -0.00 0.13 -0.06 -0.04 3.93 3.95 2ysoA2 GLY 46 H -0.00 0.11 0.06 -0.55 8.43 8.05 2ysoA2 GLY 46 HA2 -0.00 0.26 0.77 -0.51 4.01 4.53 2ysoA2 GLY 46 HA3 -0.00 0.05 0.17 -0.51 4.01 3.71