============================================================================= 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 -7.457 -3.864 -6.422 -99.200 -91.000 PHE 22 1.000 -2.977 -1.667 2.421 -99.200 -91.000 PHE 23 1.000 -8.732 -7.483 4.483 -99.200 -91.000 TYR 25 0.840 -8.827 1.455 -5.754 -99.200 -91.000 HIS 31 0.900 1.157 0.605 0.665 -99.200 -91.000 HIS 35 0.900 5.194 2.096 -1.520 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ysoA5 GLY 1 HA2 -0.00 -0.05 0.17 -0.51 4.01 3.61 2ysoA5 GLY 1 HA3 -0.00 -0.03 0.20 -0.51 4.01 3.66 2ysoA5 SER 2 H -0.00 0.25 0.06 -0.55 8.46 8.22 2ysoA5 SER 2 HA -0.00 0.02 0.56 -0.75 4.49 4.32 2ysoA5 SER 2 HB2 -0.00 0.16 -0.29 -0.04 3.95 3.78 2ysoA5 SER 2 HB3 -0.00 -0.00 -0.09 -0.04 3.93 3.80 2ysoA5 SER 3 H -0.00 0.13 0.12 -0.55 8.46 8.16 2ysoA5 SER 3 HA 0.00 0.08 0.41 -0.75 4.49 4.23 2ysoA5 SER 3 HB2 -0.00 -0.04 0.18 -0.04 3.95 4.05 2ysoA5 SER 3 HB3 0.00 0.00 -0.03 -0.04 3.93 3.86 2ysoA5 GLY 4 H -0.00 0.13 0.03 -0.55 8.43 8.05 2ysoA5 GLY 4 HA2 -0.00 0.10 0.17 -0.51 4.01 3.78 2ysoA5 GLY 4 HA3 -0.00 0.13 0.61 -0.51 4.01 4.24 2ysoA5 SER 5 H -0.00 0.24 0.02 -0.55 8.46 8.18 2ysoA5 SER 5 HA -0.00 0.13 0.91 -0.75 4.49 4.78 2ysoA5 SER 5 HB2 -0.00 -0.00 -0.08 -0.04 3.95 3.83 2ysoA5 SER 5 HB3 -0.00 0.03 0.19 -0.04 3.93 4.11 2ysoA5 SER 6 H -0.00 0.05 -0.03 -0.55 8.46 7.93 2ysoA5 SER 6 HA -0.00 0.27 0.94 -0.75 4.49 4.94 2ysoA5 SER 6 HB2 -0.00 -0.11 0.01 -0.04 3.95 3.80 2ysoA5 SER 6 HB3 -0.00 0.06 -0.13 -0.04 3.93 3.82 2ysoA5 GLY 7 H -0.00 -0.02 0.08 -0.55 8.43 7.94 2ysoA5 GLY 7 HA2 0.00 -0.01 0.39 -0.51 4.01 3.88 2ysoA5 GLY 7 HA3 -0.00 0.17 0.55 -0.51 4.01 4.22 2ysoA5 SER 8 H 0.00 0.11 0.15 -0.55 8.46 8.18 2ysoA5 SER 8 HA -0.00 0.26 0.85 -0.75 4.49 4.85 2ysoA5 SER 8 HB2 -0.00 0.03 -0.02 -0.04 3.95 3.92 2ysoA5 SER 8 HB3 -0.00 0.02 -0.21 -0.04 3.93 3.70 2ysoA5 ARG 9 H -0.00 0.19 0.05 -0.55 8.46 8.15 2ysoA5 ARG 9 HA 0.01 0.16 0.76 -0.75 4.34 4.51 2ysoA5 ARG 9 HB2 -0.01 -0.01 0.16 -0.04 1.90 2.00 2ysoA5 ARG 9 HB3 -0.01 0.01 0.02 -0.04 1.80 1.78 2ysoA5 ARG 9 HG2 -0.02 -0.00 -0.04 -0.04 1.67 1.57 2ysoA5 ARG 9 HG3 0.01 0.05 -0.06 -0.04 1.67 1.63 2ysoA5 ARG 9 HD2 -0.00 0.05 -0.11 -0.04 3.22 3.11 2ysoA5 ARG 9 HD3 -0.00 -0.16 -0.30 -0.04 3.22 2.71 2ysoA5 GLU 10 H 0.00 0.26 0.07 -0.55 8.60 8.38 2ysoA5 GLU 10 HA -0.01 0.20 0.82 -0.75 4.29 4.55 2ysoA5 GLU 10 HB2 -0.01 -0.09 0.15 -0.04 2.09 2.10 2ysoA5 GLU 10 HB3 -0.00 0.01 -0.06 -0.04 1.99 1.89 2ysoA5 GLU 10 HG2 -0.00 0.04 -0.19 -0.04 2.34 2.15 2ysoA5 GLU 10 HG3 -0.00 0.01 -0.03 -0.04 2.34 2.28 2ysoA5 LYS 11 H -0.02 0.14 0.14 -0.55 8.42 8.13 2ysoA5 LYS 11 HA -0.05 0.04 0.34 -0.75 4.32 3.89 2ysoA5 LYS 11 HB2 -0.01 0.01 0.19 -0.04 1.87 2.02 2ysoA5 LYS 11 HB3 -0.01 -0.04 0.03 -0.04 1.79 1.73 2ysoA5 LYS 11 HG2 0.00 -0.10 -0.57 -0.04 1.46 0.75 2ysoA5 LYS 11 HG3 0.01 0.11 -0.02 -0.04 1.46 1.52 2ysoA5 LYS 11 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 2ysoA5 LYS 11 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 2ysoA5 LYS 11 HE2 0.02 0.01 0.04 -0.04 2.99 3.03 2ysoA5 LYS 11 HE3 0.01 -0.01 0.07 -0.04 2.99 3.02 2ysoA5 SER 12 H -0.06 -0.01 -0.59 -0.55 8.46 7.25 2ysoA5 SER 12 HA -0.07 0.24 0.86 -0.75 4.49 4.77 2ysoA5 SER 12 HB2 -0.02 -0.01 -0.22 -0.04 3.95 3.65 2ysoA5 SER 12 HB3 -0.01 -0.09 -0.05 -0.04 3.93 3.73 2ysoA5 HIS 13 H 0.03 0.26 0.04 -0.55 8.41 8.20 2ysoA5 HIS 13 HA 0.02 0.21 0.96 -0.75 4.63 5.07 2ysoA5 HIS 13 HB2 0.02 0.06 0.17 -0.04 3.26 3.47 2ysoA5 HIS 13 HB3 -0.03 -0.01 0.10 -0.04 3.20 3.22 2ysoA5 HIS 13 HD2 0.16 -0.02 -0.03 -0.04 6.97 7.03 2ysoA5 HIS 13 HE1 0.12 0.00 -0.03 -0.04 7.75 7.80 2ysoA5 GLN 14 H 0.05 0.19 -0.04 -0.55 8.47 8.13 2ysoA5 GLN 14 HA -0.01 0.20 0.75 -0.75 4.36 4.55 2ysoA5 GLN 14 HB2 -0.01 -0.01 0.00 -0.04 2.15 2.09 2ysoA5 GLN 14 HB3 0.01 0.01 -0.01 -0.04 2.02 1.99 2ysoA5 GLN 14 HG2 -0.00 0.10 -0.11 -0.04 2.40 2.35 2ysoA5 GLN 14 HG3 -0.05 -0.03 -0.04 -0.04 2.39 2.23 2ysoA5 GLN 14 HE21 -0.01 0.05 -0.05 -0.04 6.97 6.92 2ysoA5 GLN 14 HE22 -0.01 0.01 -0.05 -0.04 7.69 7.60 2ysoA5 CYS 15 H -0.00 0.46 0.40 -0.55 8.50 8.80 2ysoA5 CYS 15 HA 0.09 0.18 0.82 -0.75 4.58 4.92 2ysoA5 CYS 15 HB2 0.19 0.12 0.08 -0.04 2.97 3.32 2ysoA5 CYS 15 HB3 0.07 -0.12 0.30 -0.04 2.97 3.17 2ysoA5 ARG 16 H 0.05 0.24 0.10 -0.55 8.46 8.29 2ysoA5 ARG 16 HA 0.02 0.20 0.70 -0.75 4.34 4.51 2ysoA5 ARG 16 HB2 0.02 0.00 0.13 -0.04 1.90 2.01 2ysoA5 ARG 16 HB3 0.00 0.05 0.22 -0.04 1.80 2.03 2ysoA5 ARG 16 HG2 0.02 -0.02 -0.20 -0.04 1.67 1.43 2ysoA5 ARG 16 HG3 0.02 0.02 -0.01 -0.04 1.67 1.65 2ysoA5 ARG 16 HD2 0.01 -0.00 -0.03 -0.04 3.22 3.15 2ysoA5 ARG 16 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 2ysoA5 GLU 17 H 0.05 -0.09 -0.54 -0.55 8.60 7.48 2ysoA5 GLU 17 HA -0.07 0.27 0.87 -0.75 4.29 4.61 2ysoA5 GLU 17 HB2 -0.17 0.01 -0.14 -0.04 2.09 1.75 2ysoA5 GLU 17 HB3 -0.18 -0.11 0.01 -0.04 1.99 1.67 2ysoA5 GLU 17 HG2 -0.66 0.02 -0.19 -0.04 2.34 1.48 2ysoA5 GLU 17 HG3 -0.26 0.06 0.04 -0.04 2.34 2.13 2ysoA5 CYS 18 H 0.14 -0.19 0.06 -0.55 8.50 7.95 2ysoA5 CYS 18 HA 0.06 0.29 0.93 -0.75 4.58 5.11 2ysoA5 CYS 18 HB2 0.14 0.08 -0.02 -0.04 2.97 3.13 2ysoA5 CYS 18 HB3 0.30 0.05 -0.09 -0.04 2.97 3.19 2ysoA5 GLY 19 H 0.09 -0.16 0.09 -0.55 8.43 7.90 2ysoA5 GLY 19 HA2 -0.01 0.09 0.42 -0.51 4.01 4.00 2ysoA5 GLY 19 HA3 -0.01 0.28 0.98 -0.51 4.01 4.75 2ysoA5 GLU 20 H -0.06 0.15 0.32 -0.55 8.60 8.47 2ysoA5 GLU 20 HA -0.24 0.16 0.56 -0.75 4.29 4.02 2ysoA5 GLU 20 HB2 -0.22 0.20 -0.17 -0.04 2.09 1.85 2ysoA5 GLU 20 HB3 -0.36 -0.09 -0.05 -0.04 1.99 1.44 2ysoA5 GLU 20 HG2 -0.87 0.00 -0.08 -0.04 2.34 1.35 2ysoA5 GLU 20 HG3 -1.23 -0.02 -0.17 -0.04 2.34 0.87 2ysoA5 ILE 21 H -0.48 0.26 0.12 -0.55 8.25 7.59 2ysoA5 ILE 21 HA -0.18 0.26 0.90 -0.75 4.18 4.41 2ysoA5 ILE 21 HB -0.24 0.02 0.05 -0.04 1.89 1.67 2ysoA5 ILE 21 HG12 -0.07 -0.02 -0.14 -0.04 1.49 1.22 2ysoA5 ILE 21 HG13 -0.13 -0.15 -0.57 -0.04 1.21 0.32 2ysoA5 ILE 21 HG23 -0.12 -0.00 -0.30 -0.04 0.93 0.46 2ysoA5 ILE 21 HD13 -0.07 0.02 -0.08 -0.04 0.88 0.71 2ysoA5 PHE 22 H 0.02 0.35 0.11 -0.55 8.34 8.28 2ysoA5 PHE 22 HA -0.41 0.16 0.90 -0.75 4.62 4.52 2ysoA5 PHE 22 HB2 -0.10 0.03 -0.02 -0.04 3.15 3.02 2ysoA5 PHE 22 HB3 -0.10 -0.05 -0.01 -0.04 3.06 2.87 2ysoA5 PHE 22 HD2 -0.15 0.03 -0.05 -0.04 7.28 7.07 2ysoA5 PHE 22 HE2 -0.44 0.01 -0.07 -0.04 7.38 6.84 2ysoA5 PHE 22 HZ -0.30 0.04 -0.05 -0.04 7.32 6.97 2ysoA5 PHE 23 H -0.31 0.13 0.14 -0.55 8.34 7.76 2ysoA5 PHE 23 HA 0.06 0.14 0.48 -0.75 4.62 4.55 2ysoA5 PHE 23 HB2 0.07 -0.10 0.17 -0.04 3.15 3.25 2ysoA5 PHE 23 HB3 0.05 0.06 0.06 -0.04 3.06 3.18 2ysoA5 PHE 23 HD2 0.03 0.00 0.03 -0.04 7.28 7.30 2ysoA5 PHE 23 HE2 -0.01 0.02 0.00 -0.04 7.38 7.35 2ysoA5 PHE 23 HZ -0.02 0.02 0.01 -0.04 7.32 7.29 2ysoA5 GLN 24 H 0.27 0.06 0.06 -0.55 8.47 8.31 2ysoA5 GLN 24 HA 0.18 0.17 0.65 -0.75 4.36 4.61 2ysoA5 GLN 24 HB2 0.14 0.01 0.15 -0.04 2.15 2.41 2ysoA5 GLN 24 HB3 0.11 -0.10 -0.00 -0.04 2.02 1.99 2ysoA5 GLN 24 HG2 0.14 0.02 0.01 -0.04 2.40 2.53 2ysoA5 GLN 24 HG3 0.09 0.05 0.03 -0.04 2.39 2.53 2ysoA5 GLN 24 HE21 0.10 0.00 -0.05 -0.04 6.97 6.98 2ysoA5 GLN 24 HE22 0.08 0.05 0.02 -0.04 7.69 7.80 2ysoA5 TYR 25 H 0.26 0.25 0.20 -0.55 8.29 8.45 2ysoA5 TYR 25 HA 0.07 0.13 0.38 -0.75 4.56 4.39 2ysoA5 TYR 25 HB2 0.11 0.11 0.16 -0.04 3.06 3.39 2ysoA5 TYR 25 HB3 0.03 -0.03 0.14 -0.04 2.98 3.09 2ysoA5 TYR 25 HD2 -0.08 0.02 -0.26 -0.04 7.15 6.79 2ysoA5 TYR 25 HE2 -0.15 0.04 -0.03 -0.04 6.85 6.67 2ysoA5 VAL 26 H 0.20 0.13 -0.12 -0.55 8.24 7.90 2ysoA5 VAL 26 HA 0.15 0.08 0.31 -0.75 4.13 3.93 2ysoA5 VAL 26 HB 0.06 -0.03 -0.02 -0.04 2.12 2.09 2ysoA5 VAL 26 HG13 0.02 0.02 -0.03 -0.04 0.97 0.94 2ysoA5 VAL 26 HG23 0.08 0.01 0.05 -0.04 0.95 1.04 2ysoA5 SER 27 H 0.01 0.21 -0.72 -0.55 8.46 7.40 2ysoA5 SER 27 HA -0.17 0.09 0.45 -0.75 4.49 4.11 2ysoA5 SER 27 HB2 0.01 -0.08 0.07 -0.04 3.95 3.92 2ysoA5 SER 27 HB3 -0.07 0.12 0.04 -0.04 3.93 3.98 2ysoA5 LEU 28 H -0.22 0.40 -0.07 -0.55 8.37 7.93 2ysoA5 LEU 28 HA -0.45 0.02 0.46 -0.75 4.35 3.62 2ysoA5 LEU 28 HB2 -0.16 0.02 0.13 -0.04 1.64 1.59 2ysoA5 LEU 28 HB3 -0.59 0.07 0.24 -0.04 1.64 1.31 2ysoA5 LEU 28 HG -0.19 -0.04 -0.23 -0.04 1.64 1.13 2ysoA5 LEU 28 HD13 0.08 0.04 -0.04 -0.04 0.93 0.97 2ysoA5 LEU 28 HD23 -0.45 0.01 -0.03 -0.04 0.89 0.37 2ysoA5 ILE 29 H -0.33 0.42 0.01 -0.55 8.25 7.79 2ysoA5 ILE 29 HA -0.12 0.02 0.30 -0.75 4.18 3.63 2ysoA5 ILE 29 HB 0.05 -0.02 0.06 -0.04 1.89 1.94 2ysoA5 ILE 29 HG12 -0.00 0.03 -0.06 -0.04 1.49 1.41 2ysoA5 ILE 29 HG13 0.01 -0.01 0.06 -0.04 1.21 1.23 2ysoA5 ILE 29 HG23 0.01 0.03 -0.10 -0.04 0.93 0.84 2ysoA5 ILE 29 HD13 0.10 -0.00 -0.02 -0.04 0.88 0.92 2ysoA5 GLU 30 H -0.16 0.17 -0.84 -0.55 8.60 7.22 2ysoA5 GLU 30 HA -0.08 0.08 0.51 -0.75 4.29 4.04 2ysoA5 GLU 30 HB2 -0.16 0.12 0.16 -0.04 2.09 2.17 2ysoA5 GLU 30 HB3 -0.11 -0.03 -0.02 -0.04 1.99 1.80 2ysoA5 GLU 30 HG2 -0.05 -0.02 0.01 -0.04 2.34 2.23 2ysoA5 GLU 30 HG3 -0.05 0.15 0.04 -0.04 2.34 2.44 2ysoA5 HIS 31 H -0.26 0.55 0.11 -0.55 8.41 8.27 2ysoA5 HIS 31 HA -0.20 0.01 0.40 -0.75 4.63 4.07 2ysoA5 HIS 31 HB2 -0.54 -0.01 0.13 -0.04 3.26 2.79 2ysoA5 HIS 31 HB3 -0.49 0.11 0.26 -0.04 3.20 3.04 2ysoA5 HIS 31 HD2 0.06 0.01 -0.10 -0.04 6.97 6.90 2ysoA5 HIS 31 HE1 -0.05 0.03 -0.09 -0.04 7.75 7.59 2ysoA5 GLN 32 H -0.12 0.58 -0.24 -0.55 8.47 8.15 2ysoA5 GLN 32 HA -0.17 -0.05 0.31 -0.75 4.36 3.69 2ysoA5 GLN 32 HB2 -0.07 0.22 0.00 -0.04 2.15 2.26 2ysoA5 GLN 32 HB3 -0.01 -0.03 -0.01 -0.04 2.02 1.93 2ysoA5 GLN 32 HG2 0.05 -0.00 -0.02 -0.04 2.40 2.38 2ysoA5 GLN 32 HG3 -0.03 -0.01 -0.08 -0.04 2.39 2.22 2ysoA5 GLN 32 HE21 0.18 -0.01 -0.04 -0.04 6.97 7.06 2ysoA5 GLN 32 HE22 0.10 -0.04 -0.02 -0.04 7.69 7.69 2ysoA5 VAL 33 H -0.15 0.45 -0.55 -0.55 8.24 7.44 2ysoA5 VAL 33 HA -0.06 -0.02 0.40 -0.75 4.13 3.69 2ysoA5 VAL 33 HB -0.09 0.18 0.16 -0.04 2.12 2.32 2ysoA5 VAL 33 HG13 -0.05 -0.02 -0.08 -0.04 0.97 0.78 2ysoA5 VAL 33 HG23 -0.06 0.02 0.12 -0.04 0.95 0.99 2ysoA5 LEU 34 H -0.24 0.43 -0.09 -0.55 8.37 7.92 2ysoA5 LEU 34 HA -0.11 0.00 0.33 -0.75 4.35 3.82 2ysoA5 LEU 34 HB2 -0.44 0.18 0.14 -0.04 1.64 1.48 2ysoA5 LEU 34 HB3 -0.17 -0.04 0.02 -0.04 1.64 1.41 2ysoA5 LEU 34 HG -0.11 0.01 0.08 -0.04 1.64 1.57 2ysoA5 LEU 34 HD13 0.01 -0.03 0.04 -0.04 0.93 0.91 2ysoA5 LEU 34 HD23 -0.04 -0.01 0.02 -0.04 0.89 0.82 2ysoA5 HIS 35 H -0.32 0.29 -0.56 -0.55 8.41 7.27 2ysoA5 HIS 35 HA -0.07 0.03 0.42 -0.75 4.63 4.26 2ysoA5 HIS 35 HB2 -0.11 0.25 0.25 -0.04 3.26 3.61 2ysoA5 HIS 35 HB3 -0.06 -0.01 0.02 -0.04 3.20 3.10 2ysoA5 HIS 35 HD2 -0.16 -0.02 0.02 -0.04 6.97 6.77 2ysoA5 HIS 35 HE1 0.08 -0.03 -0.12 -0.04 7.75 7.64 2ysoA5 MET 36 H 0.05 0.25 0.10 -0.55 8.47 8.33 2ysoA5 MET 36 HA 0.01 0.01 0.35 -0.75 4.52 4.13 2ysoA5 MET 36 HB2 -0.00 -0.00 0.04 -0.04 2.15 2.15 2ysoA5 MET 36 HB3 0.00 -0.06 0.13 -0.04 2.03 2.06 2ysoA5 MET 36 HG2 -0.02 0.05 0.19 -0.04 2.63 2.81 2ysoA5 MET 36 HG3 -0.02 0.10 -0.07 -0.04 2.56 2.53 2ysoA5 MET 36 HE3 -0.01 0.00 -0.05 -0.04 2.10 2.00 2ysoA5 GLY 37 H -0.02 0.50 -0.47 -0.55 8.43 7.89 2ysoA5 GLY 37 HA2 -0.01 -0.10 0.27 -0.51 4.01 3.66 2ysoA5 GLY 37 HA3 -0.02 -0.01 0.21 -0.51 4.01 3.67 2ysoA5 GLN 38 H 0.01 0.48 -0.38 -0.55 8.47 8.03 2ysoA5 GLN 38 HA 0.00 -0.11 0.38 -0.75 4.36 3.88 2ysoA5 GLN 38 HB2 0.01 -0.10 0.05 -0.04 2.15 2.06 2ysoA5 GLN 38 HB3 0.02 0.03 0.15 -0.04 2.02 2.17 2ysoA5 GLN 38 HG2 0.02 -0.11 -0.03 -0.04 2.40 2.23 2ysoA5 GLN 38 HG3 0.01 0.19 0.03 -0.04 2.39 2.58 2ysoA5 GLN 38 HE21 0.00 0.05 -0.03 -0.04 6.97 6.95 2ysoA5 GLN 38 HE22 -0.00 -0.12 -0.12 -0.04 7.69 7.41 2ysoA5 LYS 39 H 0.00 0.09 0.22 -0.55 8.42 8.18 2ysoA5 LYS 39 HA -0.00 0.20 0.94 -0.75 4.32 4.70 2ysoA5 LYS 39 HB2 -0.00 0.11 -0.02 -0.04 1.87 1.92 2ysoA5 LYS 39 HB3 -0.00 -0.06 -0.01 -0.04 1.79 1.69 2ysoA5 LYS 39 HG2 -0.00 0.01 0.04 -0.04 1.46 1.46 2ysoA5 LYS 39 HG3 -0.00 0.04 0.04 -0.04 1.46 1.50 2ysoA5 LYS 39 HD2 -0.00 0.00 -0.07 -0.04 1.69 1.58 2ysoA5 LYS 39 HD3 -0.00 0.00 -0.05 -0.04 1.68 1.59 2ysoA5 LYS 39 HE2 -0.00 -0.05 -0.01 -0.04 2.99 2.88 2ysoA5 LYS 39 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.96 2ysoA5 ASN 40 H -0.00 0.24 0.14 -0.55 8.53 8.37 2ysoA5 ASN 40 HA 0.00 0.14 0.92 -0.75 4.76 5.07 2ysoA5 ASN 40 HB2 -0.00 0.04 -0.11 -0.04 2.88 2.77 2ysoA5 ASN 40 HB3 -0.00 0.03 -0.01 -0.04 2.79 2.77 2ysoA5 ASN 40 HD21 0.00 0.06 -0.01 -0.04 7.03 7.04 2ysoA5 ASN 40 HD22 -0.00 -0.01 0.03 -0.04 7.74 7.71 2ysoA5 SER 41 H -0.00 0.11 0.13 -0.55 8.46 8.15 2ysoA5 SER 41 HA -0.00 -0.01 0.34 -0.75 4.49 4.07 2ysoA5 SER 41 HB2 -0.00 -0.07 -0.15 -0.04 3.95 3.69 2ysoA5 SER 41 HB3 -0.00 0.24 0.29 -0.04 3.93 4.42 2ysoA5 GLY 42 H -0.00 -0.01 -0.18 -0.55 8.43 7.69 2ysoA5 GLY 42 HA2 -0.00 0.08 0.38 -0.51 4.01 3.95 2ysoA5 GLY 42 HA3 -0.00 0.08 0.28 -0.51 4.01 3.85 2ysoA5 PRO 43 HA 0.00 0.10 0.43 -0.51 4.44 4.46 2ysoA5 PRO 43 HB2 0.00 0.04 -0.07 -0.04 2.28 2.21 2ysoA5 PRO 43 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 2ysoA5 PRO 43 HG2 -0.00 0.04 -0.04 -0.04 2.03 1.99 2ysoA5 PRO 43 HG3 -0.00 0.04 0.03 -0.04 2.03 2.05 2ysoA5 PRO 43 HD2 -0.00 0.17 0.06 -0.04 3.68 3.87 2ysoA5 PRO 43 HD3 -0.00 -0.04 0.11 -0.04 3.65 3.68 2ysoA5 SER 44 H 0.00 0.14 0.12 -0.55 8.46 8.17 2ysoA5 SER 44 HA -0.00 0.18 0.88 -0.75 4.49 4.80 2ysoA5 SER 44 HB2 -0.00 0.05 -0.01 -0.04 3.95 3.94 2ysoA5 SER 44 HB3 -0.00 0.05 0.01 -0.04 3.93 3.95 2ysoA5 SER 45 H -0.00 0.20 0.07 -0.55 8.46 8.18 2ysoA5 SER 45 HA 0.00 -0.04 0.31 -0.75 4.49 4.00 2ysoA5 SER 45 HB2 -0.00 0.02 0.14 -0.04 3.95 4.08 2ysoA5 SER 45 HB3 -0.00 0.02 0.17 -0.04 3.93 4.08 2ysoA5 GLY 46 H 0.00 0.06 0.21 -0.55 8.43 8.15 2ysoA5 GLY 46 HA2 0.00 0.09 0.32 -0.51 4.01 3.91 2ysoA5 GLY 46 HA3 0.00 0.10 0.19 -0.51 4.01 3.78