============================================================================= 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 -6.992 -3.852 -6.113 -99.200 -91.000 PHE 22 1.000 -2.436 -2.490 2.380 -99.200 -91.000 PHE 23 1.000 -8.910 -9.288 2.029 -99.200 -91.000 TYR 25 0.840 -10.120 2.844 -4.877 -99.200 -91.000 HIS 31 0.900 0.850 0.791 0.656 -99.200 -91.000 HIS 35 0.900 5.273 1.862 -1.004 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ysoA17 GLY 1 HA2 -0.01 -0.02 0.19 -0.51 4.01 3.67 2ysoA17 GLY 1 HA3 -0.01 -0.08 0.15 -0.51 4.01 3.56 2ysoA17 SER 2 H -0.00 0.08 0.06 -0.55 8.46 8.05 2ysoA17 SER 2 HA -0.00 0.01 0.37 -0.75 4.49 4.11 2ysoA17 SER 2 HB2 -0.00 0.01 0.13 -0.04 3.95 4.05 2ysoA17 SER 2 HB3 -0.00 0.04 -0.01 -0.04 3.93 3.92 2ysoA17 SER 3 H -0.00 0.06 0.14 -0.55 8.46 8.10 2ysoA17 SER 3 HA -0.00 -0.04 0.32 -0.75 4.49 4.01 2ysoA17 SER 3 HB2 -0.00 0.29 -0.15 -0.04 3.95 4.04 2ysoA17 SER 3 HB3 -0.00 -0.02 0.22 -0.04 3.93 4.09 2ysoA17 GLY 4 H -0.00 0.02 -0.17 -0.55 8.43 7.73 2ysoA17 GLY 4 HA2 -0.00 0.06 0.61 -0.51 4.01 4.17 2ysoA17 GLY 4 HA3 -0.00 0.16 0.22 -0.51 4.01 3.88 2ysoA17 SER 5 H -0.00 0.24 0.08 -0.55 8.46 8.24 2ysoA17 SER 5 HA -0.00 0.15 0.97 -0.75 4.49 4.85 2ysoA17 SER 5 HB2 -0.00 0.01 0.03 -0.04 3.95 3.95 2ysoA17 SER 5 HB3 -0.00 0.04 -0.04 -0.04 3.93 3.89 2ysoA17 SER 6 H -0.00 0.06 0.16 -0.55 8.46 8.13 2ysoA17 SER 6 HA 0.01 0.25 0.95 -0.75 4.49 4.94 2ysoA17 SER 6 HB2 0.01 -0.07 0.08 -0.04 3.95 3.92 2ysoA17 SER 6 HB3 0.02 0.02 0.01 -0.04 3.93 3.93 2ysoA17 GLY 7 H 0.01 0.02 0.18 -0.55 8.43 8.09 2ysoA17 GLY 7 HA2 0.02 0.27 0.90 -0.51 4.01 4.69 2ysoA17 GLY 7 HA3 0.02 -0.01 0.27 -0.51 4.01 3.78 2ysoA17 SER 8 H 0.01 0.20 0.07 -0.55 8.46 8.19 2ysoA17 SER 8 HA 0.00 0.16 0.75 -0.75 4.49 4.65 2ysoA17 SER 8 HB2 0.00 0.02 0.06 -0.04 3.95 3.99 2ysoA17 SER 8 HB3 0.00 0.02 0.18 -0.04 3.93 4.10 2ysoA17 ARG 9 H -0.00 0.28 0.07 -0.55 8.46 8.25 2ysoA17 ARG 9 HA -0.01 0.05 0.31 -0.75 4.34 3.93 2ysoA17 ARG 9 HB2 -0.00 0.11 -0.18 -0.04 1.90 1.78 2ysoA17 ARG 9 HB3 -0.01 0.02 0.21 -0.04 1.80 1.98 2ysoA17 ARG 9 HG2 -0.01 0.01 0.07 -0.04 1.67 1.70 2ysoA17 ARG 9 HG3 -0.00 -0.04 -0.08 -0.04 1.67 1.51 2ysoA17 ARG 9 HD2 -0.00 -0.00 -0.01 -0.04 3.22 3.16 2ysoA17 ARG 9 HD3 -0.01 0.02 0.03 -0.04 3.22 3.22 2ysoA17 GLU 10 H -0.01 -0.10 -0.52 -0.55 8.60 7.43 2ysoA17 GLU 10 HA -0.00 0.18 0.38 -0.75 4.29 4.09 2ysoA17 GLU 10 HB2 0.00 -0.08 -0.08 -0.04 2.09 1.90 2ysoA17 GLU 10 HB3 0.01 -0.02 -0.02 -0.04 1.99 1.91 2ysoA17 GLU 10 HG2 0.02 0.07 0.01 -0.04 2.34 2.40 2ysoA17 GLU 10 HG3 0.02 -0.05 -0.10 -0.04 2.34 2.17 2ysoA17 LYS 11 H -0.02 0.13 0.04 -0.55 8.42 8.02 2ysoA17 LYS 11 HA -0.09 0.24 0.89 -0.75 4.32 4.61 2ysoA17 LYS 11 HB2 -0.03 0.02 0.05 -0.04 1.87 1.87 2ysoA17 LYS 11 HB3 -0.04 -0.03 0.24 -0.04 1.79 1.91 2ysoA17 LYS 11 HG2 -0.13 0.00 -0.07 -0.04 1.46 1.22 2ysoA17 LYS 11 HG3 -0.06 0.05 0.02 -0.04 1.46 1.43 2ysoA17 LYS 11 HD2 -0.02 -0.00 0.02 -0.04 1.69 1.65 2ysoA17 LYS 11 HD3 -0.04 -0.04 0.01 -0.04 1.68 1.57 2ysoA17 LYS 11 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.90 2ysoA17 LYS 11 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.91 2ysoA17 SER 12 H -0.14 0.28 -0.07 -0.55 8.46 7.98 2ysoA17 SER 12 HA -0.28 0.20 0.89 -0.75 4.49 4.55 2ysoA17 SER 12 HB2 -0.17 0.01 -0.11 -0.04 3.95 3.64 2ysoA17 SER 12 HB3 -0.36 0.02 0.09 -0.04 3.93 3.64 2ysoA17 HIS 13 H -0.16 0.24 0.21 -0.55 8.41 8.16 2ysoA17 HIS 13 HA -0.02 0.23 0.96 -0.75 4.63 5.05 2ysoA17 HIS 13 HB2 0.03 -0.01 0.09 -0.04 3.26 3.33 2ysoA17 HIS 13 HB3 0.06 0.02 0.00 -0.04 3.20 3.24 2ysoA17 HIS 13 HD2 0.09 -0.08 -0.12 -0.04 6.97 6.82 2ysoA17 HIS 13 HE1 0.03 0.02 -0.03 -0.04 7.75 7.72 2ysoA17 GLN 14 H 0.13 0.26 0.17 -0.55 8.47 8.49 2ysoA17 GLN 14 HA -0.02 0.15 0.75 -0.75 4.36 4.49 2ysoA17 GLN 14 HB2 -0.03 -0.01 -0.27 -0.04 2.15 1.80 2ysoA17 GLN 14 HB3 0.01 0.02 -0.08 -0.04 2.02 1.93 2ysoA17 GLN 14 HG2 -0.01 0.19 -0.10 -0.04 2.40 2.43 2ysoA17 GLN 14 HG3 -0.06 -0.05 -0.14 -0.04 2.39 2.10 2ysoA17 GLN 14 HE21 -0.05 -0.04 -0.10 -0.04 6.97 6.74 2ysoA17 GLN 14 HE22 -0.03 0.04 -0.06 -0.04 7.69 7.60 2ysoA17 CYS 15 H 0.01 0.20 0.06 -0.55 8.50 8.23 2ysoA17 CYS 15 HA 0.10 0.20 0.81 -0.75 4.58 4.94 2ysoA17 CYS 15 HB2 0.34 0.11 0.06 -0.04 2.97 3.45 2ysoA17 CYS 15 HB3 0.15 -0.15 0.19 -0.04 2.97 3.12 2ysoA17 ARG 16 H 0.02 0.07 0.17 -0.55 8.46 8.16 2ysoA17 ARG 16 HA -0.01 0.27 0.77 -0.75 4.34 4.62 2ysoA17 ARG 16 HB2 -0.00 -0.00 0.02 -0.04 1.90 1.87 2ysoA17 ARG 16 HB3 -0.04 -0.00 0.04 -0.04 1.80 1.76 2ysoA17 ARG 16 HG2 -0.02 0.06 -0.04 -0.04 1.67 1.63 2ysoA17 ARG 16 HG3 -0.01 0.02 0.00 -0.04 1.67 1.65 2ysoA17 ARG 16 HD2 -0.02 -0.02 -0.03 -0.04 3.22 3.12 2ysoA17 ARG 16 HD3 -0.01 0.02 -0.03 -0.04 3.22 3.16 2ysoA17 GLU 17 H -0.14 -0.07 0.10 -0.55 8.60 7.95 2ysoA17 GLU 17 HA -0.16 0.13 0.37 -0.75 4.29 3.88 2ysoA17 GLU 17 HB2 -1.23 -0.21 0.17 -0.04 2.09 0.78 2ysoA17 GLU 17 HB3 -0.70 0.12 0.04 -0.04 1.99 1.40 2ysoA17 GLU 17 HG2 -0.31 -0.13 0.14 -0.04 2.34 2.00 2ysoA17 GLU 17 HG3 -0.84 0.08 0.10 -0.04 2.34 1.63 2ysoA17 CYS 18 H 0.02 -0.06 -0.05 -0.55 8.50 7.87 2ysoA17 CYS 18 HA 0.07 0.23 0.64 -0.75 4.58 4.77 2ysoA17 CYS 18 HB2 0.14 0.07 -0.06 -0.04 2.97 3.08 2ysoA17 CYS 18 HB3 0.32 0.04 0.01 -0.04 2.97 3.29 2ysoA17 GLY 19 H 0.10 -0.20 -0.18 -0.55 8.43 7.61 2ysoA17 GLY 19 HA2 0.00 0.28 0.17 -0.51 4.01 3.94 2ysoA17 GLY 19 HA3 -0.00 0.28 0.73 -0.51 4.01 4.51 2ysoA17 GLU 20 H -0.02 -0.05 0.10 -0.55 8.60 8.08 2ysoA17 GLU 20 HA -0.22 0.25 0.95 -0.75 4.29 4.51 2ysoA17 GLU 20 HB2 -0.07 -0.02 -0.09 -0.04 2.09 1.87 2ysoA17 GLU 20 HB3 -0.48 -0.04 -0.02 -0.04 1.99 1.40 2ysoA17 GLU 20 HG2 -0.64 0.08 -0.08 -0.04 2.34 1.66 2ysoA17 GLU 20 HG3 -0.20 0.06 0.04 -0.04 2.34 2.19 2ysoA17 ILE 21 H -0.37 0.20 0.16 -0.55 8.25 7.69 2ysoA17 ILE 21 HA -0.32 0.19 0.87 -0.75 4.18 4.17 2ysoA17 ILE 21 HB -0.19 -0.02 0.09 -0.04 1.89 1.74 2ysoA17 ILE 21 HG12 -0.13 0.05 -0.03 -0.04 1.49 1.35 2ysoA17 ILE 21 HG13 -0.15 -0.04 -0.09 -0.04 1.21 0.88 2ysoA17 ILE 21 HG23 -0.27 0.06 -0.05 -0.04 0.93 0.63 2ysoA17 ILE 21 HD13 -0.08 0.01 -0.04 -0.04 0.88 0.73 2ysoA17 PHE 22 H -0.12 0.36 0.24 -0.55 8.34 8.27 2ysoA17 PHE 22 HA 0.03 0.21 0.87 -0.75 4.62 4.98 2ysoA17 PHE 22 HB2 -0.01 -0.03 -0.01 -0.04 3.15 3.06 2ysoA17 PHE 22 HB3 0.02 -0.06 0.05 -0.04 3.06 3.02 2ysoA17 PHE 22 HD2 -0.05 -0.03 -0.10 -0.04 7.28 7.05 2ysoA17 PHE 22 HE2 -0.39 -0.01 -0.09 -0.04 7.38 6.85 2ysoA17 PHE 22 HZ -0.45 -0.00 -0.10 -0.04 7.32 6.73 2ysoA17 PHE 23 H 0.36 0.21 0.08 -0.55 8.34 8.44 2ysoA17 PHE 23 HA 0.09 0.22 0.88 -0.75 4.62 5.05 2ysoA17 PHE 23 HB2 0.06 0.01 0.13 -0.04 3.15 3.31 2ysoA17 PHE 23 HB3 0.05 0.03 0.25 -0.04 3.06 3.35 2ysoA17 PHE 23 HD2 0.02 0.00 -0.03 -0.04 7.28 7.24 2ysoA17 PHE 23 HE2 -0.01 0.02 -0.06 -0.04 7.38 7.29 2ysoA17 PHE 23 HZ -0.01 -0.00 -0.06 -0.04 7.32 7.21 2ysoA17 GLN 24 H 0.20 0.20 -0.42 -0.55 8.47 7.90 2ysoA17 GLN 24 HA 0.16 0.17 0.63 -0.75 4.36 4.56 2ysoA17 GLN 24 HB2 0.10 -0.03 -0.05 -0.04 2.15 2.13 2ysoA17 GLN 24 HB3 0.07 -0.14 -0.01 -0.04 2.02 1.90 2ysoA17 GLN 24 HG2 0.14 0.15 -0.25 -0.04 2.40 2.40 2ysoA17 GLN 24 HG3 0.08 0.01 -0.02 -0.04 2.39 2.42 2ysoA17 GLN 24 HE21 0.09 0.02 0.08 -0.04 6.97 7.12 2ysoA17 GLN 24 HE22 0.08 -0.02 0.09 -0.04 7.69 7.80 2ysoA17 TYR 25 H 0.23 0.27 0.12 -0.55 8.29 8.36 2ysoA17 TYR 25 HA 0.05 0.10 0.40 -0.75 4.56 4.35 2ysoA17 TYR 25 HB2 0.07 0.09 0.12 -0.04 3.06 3.30 2ysoA17 TYR 25 HB3 0.03 -0.01 0.14 -0.04 2.98 3.10 2ysoA17 TYR 25 HD2 -0.01 -0.01 0.01 -0.04 7.15 7.10 2ysoA17 TYR 25 HE2 -0.03 0.04 -0.01 -0.04 6.85 6.81 2ysoA17 VAL 26 H 0.05 0.12 -0.13 -0.55 8.24 7.72 2ysoA17 VAL 26 HA -0.30 0.09 0.34 -0.75 4.13 3.51 2ysoA17 VAL 26 HB -0.03 -0.02 -0.00 -0.04 2.12 2.02 2ysoA17 VAL 26 HG13 -0.08 0.02 -0.07 -0.04 0.97 0.80 2ysoA17 VAL 26 HG23 0.01 0.01 0.03 -0.04 0.95 0.97 2ysoA17 SER 27 H -0.07 0.04 -0.47 -0.55 8.46 7.41 2ysoA17 SER 27 HA -0.23 0.09 0.32 -0.75 4.49 3.91 2ysoA17 SER 27 HB2 -0.06 0.15 0.12 -0.04 3.95 4.11 2ysoA17 SER 27 HB3 -0.58 0.04 -0.03 -0.04 3.93 3.31 2ysoA17 LEU 28 H -0.12 0.35 -0.16 -0.55 8.37 7.90 2ysoA17 LEU 28 HA -0.07 0.07 0.45 -0.75 4.35 4.04 2ysoA17 LEU 28 HB2 0.08 -0.01 0.06 -0.04 1.64 1.73 2ysoA17 LEU 28 HB3 -0.08 0.00 0.20 -0.04 1.64 1.72 2ysoA17 LEU 28 HG 0.00 0.01 -0.22 -0.04 1.64 1.40 2ysoA17 LEU 28 HD13 0.21 0.00 -0.13 -0.04 0.93 0.98 2ysoA17 LEU 28 HD23 -0.23 -0.00 -0.03 -0.04 0.89 0.59 2ysoA17 ILE 29 H -0.30 0.46 0.11 -0.55 8.25 7.97 2ysoA17 ILE 29 HA -0.16 0.02 0.34 -0.75 4.18 3.63 2ysoA17 ILE 29 HB -0.90 0.00 0.10 -0.04 1.89 1.05 2ysoA17 ILE 29 HG12 -0.17 0.03 -0.15 -0.04 1.49 1.16 2ysoA17 ILE 29 HG13 -0.13 -0.01 0.05 -0.04 1.21 1.08 2ysoA17 ILE 29 HG23 -0.42 0.01 -0.01 -0.04 0.93 0.48 2ysoA17 ILE 29 HD13 -0.19 -0.01 -0.03 -0.04 0.88 0.61 2ysoA17 GLU 30 H -0.20 0.43 -0.45 -0.55 8.60 7.83 2ysoA17 GLU 30 HA -0.11 0.04 0.53 -0.75 4.29 4.01 2ysoA17 GLU 30 HB2 -0.12 -0.07 0.09 -0.04 2.09 1.94 2ysoA17 GLU 30 HB3 -0.14 0.15 0.09 -0.04 1.99 2.06 2ysoA17 GLU 30 HG2 -0.08 -0.03 -0.04 -0.04 2.34 2.14 2ysoA17 GLU 30 HG3 -0.09 -0.02 -0.12 -0.04 2.34 2.07 2ysoA17 HIS 31 H -0.10 0.34 -0.17 -0.55 8.41 7.93 2ysoA17 HIS 31 HA -0.18 -0.03 0.45 -0.75 4.63 4.12 2ysoA17 HIS 31 HB2 -0.49 0.07 0.19 -0.04 3.26 2.99 2ysoA17 HIS 31 HB3 -0.20 0.01 0.34 -0.04 3.20 3.31 2ysoA17 HIS 31 HD2 0.20 -0.02 -0.10 -0.04 6.97 7.00 2ysoA17 HIS 31 HE1 0.09 0.02 -0.03 -0.04 7.75 7.79 2ysoA17 GLN 32 H -0.06 0.60 -0.31 -0.55 8.47 8.15 2ysoA17 GLN 32 HA -0.09 -0.04 0.32 -0.75 4.36 3.80 2ysoA17 GLN 32 HB2 -0.06 0.26 0.06 -0.04 2.15 2.37 2ysoA17 GLN 32 HB3 -0.03 -0.02 -0.01 -0.04 2.02 1.92 2ysoA17 GLN 32 HG2 0.02 -0.06 0.00 -0.04 2.40 2.32 2ysoA17 GLN 32 HG3 0.02 0.02 -0.07 -0.04 2.39 2.31 2ysoA17 GLN 32 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.87 2ysoA17 GLN 32 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.61 2ysoA17 VAL 33 H -0.12 0.39 -0.52 -0.55 8.24 7.45 2ysoA17 VAL 33 HA -0.07 0.03 0.37 -0.75 4.13 3.70 2ysoA17 VAL 33 HB -0.10 0.15 0.13 -0.04 2.12 2.27 2ysoA17 VAL 33 HG13 -0.06 -0.02 -0.03 -0.04 0.97 0.82 2ysoA17 VAL 33 HG23 -0.07 -0.00 0.10 -0.04 0.95 0.94 2ysoA17 LEU 34 H -0.24 0.38 -0.18 -0.55 8.37 7.78 2ysoA17 LEU 34 HA -0.15 0.03 0.42 -0.75 4.35 3.90 2ysoA17 LEU 34 HB2 -0.53 0.21 0.16 -0.04 1.64 1.43 2ysoA17 LEU 34 HB3 -0.30 -0.06 0.10 -0.04 1.64 1.34 2ysoA17 LEU 34 HG -0.13 0.02 0.09 -0.04 1.64 1.58 2ysoA17 LEU 34 HD13 0.02 -0.02 0.04 -0.04 0.93 0.94 2ysoA17 LEU 34 HD23 -0.07 -0.01 0.04 -0.04 0.89 0.81 2ysoA17 HIS 35 H -0.21 0.33 -0.76 -0.55 8.41 7.22 2ysoA17 HIS 35 HA -0.06 0.15 0.81 -0.75 4.63 4.77 2ysoA17 HIS 35 HB2 -0.14 0.11 0.15 -0.04 3.26 3.35 2ysoA17 HIS 35 HB3 -0.06 -0.06 0.22 -0.04 3.20 3.25 2ysoA17 HIS 35 HD2 -0.35 -0.00 -0.05 -0.04 6.97 6.52 2ysoA17 HIS 35 HE1 0.06 0.05 -0.07 -0.04 7.75 7.75 2ysoA17 MET 36 H -0.04 0.35 -0.36 -0.55 8.47 7.88 2ysoA17 MET 36 HA 0.00 0.09 0.96 -0.75 4.52 4.82 2ysoA17 MET 36 HB2 -0.03 0.18 0.17 -0.04 2.15 2.43 2ysoA17 MET 36 HB3 -0.02 -0.02 0.05 -0.04 2.03 2.01 2ysoA17 MET 36 HG2 -0.02 0.15 -0.25 -0.04 2.63 2.47 2ysoA17 MET 36 HG3 -0.04 -0.10 0.02 -0.04 2.56 2.41 2ysoA17 MET 36 HE3 -0.02 -0.01 -0.01 -0.04 2.10 2.01 2ysoA17 GLY 37 H -0.00 0.10 0.06 -0.55 8.43 8.04 2ysoA17 GLY 37 HA2 -0.00 0.24 0.88 -0.51 4.01 4.62 2ysoA17 GLY 37 HA3 0.00 -0.01 0.33 -0.51 4.01 3.82 2ysoA17 GLN 38 H -0.00 0.11 0.12 -0.55 8.47 8.16 2ysoA17 GLN 38 HA -0.01 0.09 0.61 -0.75 4.36 4.30 2ysoA17 GLN 38 HB2 -0.00 -0.01 0.10 -0.04 2.15 2.20 2ysoA17 GLN 38 HB3 -0.00 0.01 -0.01 -0.04 2.02 1.98 2ysoA17 GLN 38 HG2 -0.00 0.09 -0.03 -0.04 2.40 2.41 2ysoA17 GLN 38 HG3 -0.00 -0.00 0.04 -0.04 2.39 2.39 2ysoA17 GLN 38 HE21 -0.00 0.02 0.00 -0.04 6.97 6.95 2ysoA17 GLN 38 HE22 -0.00 -0.02 -0.00 -0.04 7.69 7.63 2ysoA17 LYS 39 H -0.01 0.12 0.16 -0.55 8.42 8.14 2ysoA17 LYS 39 HA -0.00 0.05 0.45 -0.75 4.32 4.07 2ysoA17 LYS 39 HB2 -0.00 -0.03 0.17 -0.04 1.87 1.97 2ysoA17 LYS 39 HB3 -0.00 0.01 -0.00 -0.04 1.79 1.75 2ysoA17 LYS 39 HG2 -0.01 0.04 0.09 -0.04 1.46 1.54 2ysoA17 LYS 39 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.45 2ysoA17 LYS 39 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.65 2ysoA17 LYS 39 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.65 2ysoA17 LYS 39 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 2ysoA17 LYS 39 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 2ysoA17 ASN 40 H -0.00 0.24 0.23 -0.55 8.53 8.45 2ysoA17 ASN 40 HA -0.00 0.11 0.81 -0.75 4.76 4.93 2ysoA17 ASN 40 HB2 -0.00 0.03 -0.00 -0.04 2.88 2.87 2ysoA17 ASN 40 HB3 -0.00 0.04 -0.01 -0.04 2.79 2.78 2ysoA17 ASN 40 HD21 -0.00 0.00 -0.06 -0.04 7.03 6.93 2ysoA17 ASN 40 HD22 -0.00 -0.04 -0.08 -0.04 7.74 7.57 2ysoA17 SER 41 H -0.00 0.11 0.12 -0.55 8.46 8.14 2ysoA17 SER 41 HA -0.00 -0.02 0.40 -0.75 4.49 4.11 2ysoA17 SER 41 HB2 -0.00 -0.01 0.16 -0.04 3.95 4.06 2ysoA17 SER 41 HB3 -0.00 0.05 0.05 -0.04 3.93 3.99 2ysoA17 GLY 42 H -0.00 0.07 0.18 -0.55 8.43 8.13 2ysoA17 GLY 42 HA2 -0.00 0.18 0.82 -0.51 4.01 4.50 2ysoA17 GLY 42 HA3 -0.00 0.07 0.34 -0.51 4.01 3.91 2ysoA17 PRO 43 HA -0.00 0.06 0.43 -0.51 4.44 4.42 2ysoA17 PRO 43 HB2 -0.00 0.03 0.07 -0.04 2.28 2.34 2ysoA17 PRO 43 HB3 -0.00 0.03 0.10 -0.04 2.02 2.11 2ysoA17 PRO 43 HG2 -0.00 0.02 0.16 -0.04 2.03 2.17 2ysoA17 PRO 43 HG3 -0.00 0.05 0.10 -0.04 2.03 2.14 2ysoA17 PRO 43 HD2 -0.00 0.12 0.19 -0.04 3.68 3.94 2ysoA17 PRO 43 HD3 -0.00 0.14 0.18 -0.04 3.65 3.93 2ysoA17 SER 44 H -0.00 0.24 0.27 -0.55 8.46 8.42 2ysoA17 SER 44 HA -0.00 0.03 0.36 -0.75 4.49 4.12 2ysoA17 SER 44 HB2 -0.00 0.03 0.17 -0.04 3.95 4.11 2ysoA17 SER 44 HB3 -0.00 -0.03 0.22 -0.04 3.93 4.09 2ysoA17 SER 45 H -0.00 0.27 0.42 -0.55 8.46 8.60 2ysoA17 SER 45 HA 0.00 0.14 0.90 -0.75 4.49 4.77 2ysoA17 SER 45 HB2 -0.00 0.07 0.13 -0.04 3.95 4.11 2ysoA17 SER 45 HB3 0.00 -0.01 -0.00 -0.04 3.93 3.87 2ysoA17 GLY 46 H 0.00 0.24 0.06 -0.55 8.43 8.19 2ysoA17 GLY 46 HA2 0.00 0.13 0.28 -0.51 4.01 3.91 2ysoA17 GLY 46 HA3 0.00 0.10 0.16 -0.51 4.01 3.76