============================================================================= 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 -7.802 -3.352 -5.578 -99.200 -91.000 PHE 22 1.000 -2.501 -2.378 0.790 -99.200 -91.000 PHE 23 1.000 -7.966 -6.806 4.432 -99.200 -91.000 TYR 25 0.840 -9.674 2.585 -5.467 -99.200 -91.000 HIS 31 0.900 1.028 0.669 0.867 -99.200 -91.000 HIS 35 0.900 5.561 2.044 -1.231 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ysoA18 GLY 1 HA2 -0.00 -0.04 0.14 -0.51 4.01 3.59 2ysoA18 GLY 1 HA3 -0.00 -0.04 0.21 -0.51 4.01 3.67 2ysoA18 SER 2 H -0.00 0.29 0.14 -0.55 8.46 8.34 2ysoA18 SER 2 HA -0.00 0.05 0.55 -0.75 4.49 4.34 2ysoA18 SER 2 HB2 -0.00 0.11 -0.21 -0.04 3.95 3.81 2ysoA18 SER 2 HB3 -0.00 -0.01 -0.10 -0.04 3.93 3.78 2ysoA18 SER 3 H -0.00 0.19 0.17 -0.55 8.46 8.28 2ysoA18 SER 3 HA -0.00 0.18 0.94 -0.75 4.49 4.86 2ysoA18 SER 3 HB2 -0.00 0.00 0.06 -0.04 3.95 3.97 2ysoA18 SER 3 HB3 -0.00 -0.03 0.02 -0.04 3.93 3.88 2ysoA18 GLY 4 H -0.00 0.09 0.06 -0.55 8.43 8.03 2ysoA18 GLY 4 HA2 -0.00 -0.07 0.37 -0.51 4.01 3.80 2ysoA18 GLY 4 HA3 -0.00 0.23 0.81 -0.51 4.01 4.54 2ysoA18 SER 5 H -0.00 0.07 0.14 -0.55 8.46 8.12 2ysoA18 SER 5 HA -0.00 0.24 0.87 -0.75 4.49 4.85 2ysoA18 SER 5 HB2 0.00 -0.05 0.21 -0.04 3.95 4.07 2ysoA18 SER 5 HB3 -0.00 0.03 0.02 -0.04 3.93 3.94 2ysoA18 SER 6 H -0.00 0.17 0.23 -0.55 8.46 8.31 2ysoA18 SER 6 HA -0.00 0.11 0.55 -0.75 4.49 4.39 2ysoA18 SER 6 HB2 -0.00 0.15 -0.13 -0.04 3.95 3.93 2ysoA18 SER 6 HB3 0.00 -0.02 -0.03 -0.04 3.93 3.83 2ysoA18 GLY 7 H -0.00 0.12 0.07 -0.55 8.43 8.08 2ysoA18 GLY 7 HA2 -0.00 -0.02 0.41 -0.51 4.01 3.89 2ysoA18 GLY 7 HA3 0.00 0.13 0.44 -0.51 4.01 4.06 2ysoA18 SER 8 H -0.00 0.17 0.06 -0.55 8.46 8.14 2ysoA18 SER 8 HA -0.00 0.24 0.89 -0.75 4.49 4.86 2ysoA18 SER 8 HB2 -0.01 0.02 0.23 -0.04 3.95 4.15 2ysoA18 SER 8 HB3 -0.01 -0.04 0.15 -0.04 3.93 3.99 2ysoA18 ARG 9 H 0.00 0.34 -0.12 -0.55 8.46 8.12 2ysoA18 ARG 9 HA 0.00 0.17 0.62 -0.75 4.34 4.38 2ysoA18 ARG 9 HB2 0.01 0.03 0.11 -0.04 1.90 2.01 2ysoA18 ARG 9 HB3 0.01 0.04 0.16 -0.04 1.80 1.97 2ysoA18 ARG 9 HG2 0.01 -0.01 -0.11 -0.04 1.67 1.51 2ysoA18 ARG 9 HG3 0.00 0.03 -0.08 -0.04 1.67 1.58 2ysoA18 ARG 9 HD2 0.01 0.02 0.01 -0.04 3.22 3.22 2ysoA18 ARG 9 HD3 0.01 0.02 0.02 -0.04 3.22 3.23 2ysoA18 GLU 10 H -0.01 0.12 -0.72 -0.55 8.60 7.44 2ysoA18 GLU 10 HA -0.00 0.22 0.79 -0.75 4.29 4.54 2ysoA18 GLU 10 HB2 -0.01 -0.04 0.01 -0.04 2.09 2.01 2ysoA18 GLU 10 HB3 -0.01 0.02 -0.05 -0.04 1.99 1.91 2ysoA18 GLU 10 HG2 -0.00 -0.09 -0.21 -0.04 2.34 2.00 2ysoA18 GLU 10 HG3 -0.00 0.02 -0.05 -0.04 2.34 2.26 2ysoA18 LYS 11 H -0.02 0.03 0.05 -0.55 8.42 7.92 2ysoA18 LYS 11 HA -0.06 -0.01 0.38 -0.75 4.32 3.88 2ysoA18 LYS 11 HB2 -0.04 -0.01 0.16 -0.04 1.87 1.94 2ysoA18 LYS 11 HB3 -0.04 0.01 0.17 -0.04 1.79 1.89 2ysoA18 LYS 11 HG2 -0.07 -0.02 -0.01 -0.04 1.46 1.32 2ysoA18 LYS 11 HG3 -0.15 0.05 -0.32 -0.04 1.46 1.00 2ysoA18 LYS 11 HD2 -0.10 0.03 0.03 -0.04 1.69 1.61 2ysoA18 LYS 11 HD3 -0.05 -0.02 0.04 -0.04 1.68 1.60 2ysoA18 LYS 11 HE2 -0.05 -0.00 -0.00 -0.04 2.99 2.89 2ysoA18 LYS 11 HE3 -0.07 -0.02 -0.02 -0.04 2.99 2.83 2ysoA18 SER 12 H -0.09 0.14 0.31 -0.55 8.46 8.27 2ysoA18 SER 12 HA -0.12 0.18 0.77 -0.75 4.49 4.57 2ysoA18 SER 12 HB2 -0.03 -0.07 0.08 -0.04 3.95 3.89 2ysoA18 SER 12 HB3 -0.03 -0.10 0.18 -0.04 3.93 3.94 2ysoA18 HIS 13 H 0.04 0.27 0.08 -0.55 8.41 8.25 2ysoA18 HIS 13 HA 0.02 0.27 0.91 -0.75 4.63 5.07 2ysoA18 HIS 13 HB2 0.06 -0.03 -0.04 -0.04 3.26 3.22 2ysoA18 HIS 13 HB3 -0.02 -0.02 0.14 -0.04 3.20 3.25 2ysoA18 HIS 13 HD2 0.09 0.01 -0.22 -0.04 6.97 6.81 2ysoA18 HIS 13 HE1 -0.08 0.02 -0.04 -0.04 7.75 7.60 2ysoA18 GLN 14 H 0.07 0.14 -0.25 -0.55 8.47 7.89 2ysoA18 GLN 14 HA 0.21 0.19 0.66 -0.75 4.36 4.67 2ysoA18 GLN 14 HB2 0.02 -0.05 0.06 -0.04 2.15 2.14 2ysoA18 GLN 14 HB3 0.04 0.02 -0.01 -0.04 2.02 2.03 2ysoA18 GLN 14 HG2 0.05 0.12 -0.05 -0.04 2.40 2.48 2ysoA18 GLN 14 HG3 -0.01 -0.11 -0.39 -0.04 2.39 1.84 2ysoA18 GLN 14 HE21 -0.02 -0.04 -0.06 -0.04 6.97 6.81 2ysoA18 GLN 14 HE22 -0.01 0.02 -0.06 -0.04 7.69 7.61 2ysoA18 CYS 15 H 0.23 0.54 0.41 -0.55 8.50 9.13 2ysoA18 CYS 15 HA 0.08 0.20 0.76 -0.75 4.58 4.86 2ysoA18 CYS 15 HB2 0.05 0.14 0.11 -0.04 2.97 3.22 2ysoA18 CYS 15 HB3 0.20 -0.08 0.20 -0.04 2.97 3.26 2ysoA18 ARG 16 H 0.06 0.11 0.21 -0.55 8.46 8.29 2ysoA18 ARG 16 HA 0.03 0.26 0.83 -0.75 4.34 4.70 2ysoA18 ARG 16 HB2 0.02 -0.02 0.08 -0.04 1.90 1.93 2ysoA18 ARG 16 HB3 0.00 0.07 -0.03 -0.04 1.80 1.80 2ysoA18 ARG 16 HG2 0.01 0.04 -0.05 -0.04 1.67 1.64 2ysoA18 ARG 16 HG3 0.03 0.01 -0.25 -0.04 1.67 1.41 2ysoA18 ARG 16 HD2 0.01 0.02 -0.03 -0.04 3.22 3.17 2ysoA18 ARG 16 HD3 0.01 0.01 -0.05 -0.04 3.22 3.16 2ysoA18 GLU 17 H 0.02 -0.05 0.13 -0.55 8.60 8.15 2ysoA18 GLU 17 HA -0.14 0.13 0.37 -0.75 4.29 3.89 2ysoA18 GLU 17 HB2 -0.29 -0.11 0.09 -0.04 2.09 1.74 2ysoA18 GLU 17 HB3 -1.17 0.09 0.01 -0.04 1.99 0.88 2ysoA18 GLU 17 HG2 -0.20 0.09 0.08 -0.04 2.34 2.26 2ysoA18 GLU 17 HG3 -0.07 -0.08 0.10 -0.04 2.34 2.24 2ysoA18 CYS 18 H 0.10 -0.24 -0.45 -0.55 8.50 7.36 2ysoA18 CYS 18 HA 0.04 0.27 0.82 -0.75 4.58 4.96 2ysoA18 CYS 18 HB2 0.16 0.06 -0.10 -0.04 2.97 3.06 2ysoA18 CYS 18 HB3 0.30 0.05 -0.16 -0.04 2.97 3.12 2ysoA18 GLY 19 H 0.12 -0.22 -0.20 -0.55 8.43 7.59 2ysoA18 GLY 19 HA2 0.04 0.29 0.35 -0.51 4.01 4.18 2ysoA18 GLY 19 HA3 0.02 0.25 0.89 -0.51 4.01 4.66 2ysoA18 GLU 20 H 0.05 0.12 0.24 -0.55 8.60 8.46 2ysoA18 GLU 20 HA -0.15 0.20 0.77 -0.75 4.29 4.35 2ysoA18 GLU 20 HB2 -0.08 0.00 -0.27 -0.04 2.09 1.71 2ysoA18 GLU 20 HB3 -0.49 -0.05 -0.05 -0.04 1.99 1.36 2ysoA18 GLU 20 HG2 -0.66 0.09 -0.04 -0.04 2.34 1.69 2ysoA18 GLU 20 HG3 -0.23 0.04 0.12 -0.04 2.34 2.23 2ysoA18 ILE 21 H -0.31 0.21 0.15 -0.55 8.25 7.74 2ysoA18 ILE 21 HA -0.12 0.04 0.76 -0.75 4.18 4.10 2ysoA18 ILE 21 HB -0.26 0.01 0.09 -0.04 1.89 1.70 2ysoA18 ILE 21 HG12 -0.07 0.01 -0.03 -0.04 1.49 1.36 2ysoA18 ILE 21 HG13 -0.11 -0.06 -0.04 -0.04 1.21 0.96 2ysoA18 ILE 21 HG23 -0.20 0.02 -0.07 -0.04 0.93 0.65 2ysoA18 ILE 21 HD13 -0.05 0.02 -0.01 -0.04 0.88 0.80 2ysoA18 PHE 22 H 0.01 0.10 0.02 -0.55 8.34 7.92 2ysoA18 PHE 22 HA -0.56 0.21 0.86 -0.75 4.62 4.39 2ysoA18 PHE 22 HB2 -0.04 0.06 -0.09 -0.04 3.15 3.04 2ysoA18 PHE 22 HB3 -0.08 -0.12 -0.00 -0.04 3.06 2.82 2ysoA18 PHE 22 HD2 -0.10 0.01 -0.12 -0.04 7.28 7.03 2ysoA18 PHE 22 HE2 -0.20 -0.04 0.01 -0.04 7.38 7.11 2ysoA18 PHE 22 HZ -1.42 -0.03 -0.06 -0.04 7.32 5.76 2ysoA18 PHE 23 H 0.07 0.05 0.13 -0.55 8.34 8.04 2ysoA18 PHE 23 HA 0.10 0.27 0.97 -0.75 4.62 5.20 2ysoA18 PHE 23 HB2 0.07 -0.09 0.13 -0.04 3.15 3.22 2ysoA18 PHE 23 HB3 0.06 0.07 0.04 -0.04 3.06 3.19 2ysoA18 PHE 23 HD2 0.04 -0.00 -0.01 -0.04 7.28 7.27 2ysoA18 PHE 23 HE2 -0.01 0.03 -0.05 -0.04 7.38 7.31 2ysoA18 PHE 23 HZ -0.03 0.03 -0.05 -0.04 7.32 7.23 2ysoA18 GLN 24 H 0.33 0.05 0.19 -0.55 8.47 8.50 2ysoA18 GLN 24 HA 0.20 0.22 0.70 -0.75 4.36 4.73 2ysoA18 GLN 24 HB2 0.16 0.11 0.13 -0.04 2.15 2.51 2ysoA18 GLN 24 HB3 0.13 -0.09 0.10 -0.04 2.02 2.11 2ysoA18 GLN 24 HG2 0.07 0.10 0.04 -0.04 2.40 2.57 2ysoA18 GLN 24 HG3 0.10 -0.27 0.11 -0.04 2.39 2.29 2ysoA18 GLN 24 HE21 0.07 0.01 0.02 -0.04 6.97 7.03 2ysoA18 GLN 24 HE22 0.07 0.07 0.01 -0.04 7.69 7.80 2ysoA18 TYR 25 H 0.23 0.26 0.21 -0.55 8.29 8.44 2ysoA18 TYR 25 HA -0.12 0.14 0.42 -0.75 4.56 4.24 2ysoA18 TYR 25 HB2 0.01 0.10 0.13 -0.04 3.06 3.26 2ysoA18 TYR 25 HB3 0.00 0.00 0.14 -0.04 2.98 3.09 2ysoA18 TYR 25 HD2 -0.19 -0.01 0.07 -0.04 7.15 6.98 2ysoA18 TYR 25 HE2 -0.10 0.03 0.00 -0.04 6.85 6.74 2ysoA18 VAL 26 H 0.00 0.10 -0.18 -0.55 8.24 7.60 2ysoA18 VAL 26 HA -0.36 0.13 0.44 -0.75 4.13 3.59 2ysoA18 VAL 26 HB -0.03 0.01 -0.02 -0.04 2.12 2.04 2ysoA18 VAL 26 HG13 -0.08 0.03 0.04 -0.04 0.97 0.91 2ysoA18 VAL 26 HG23 -0.05 0.00 0.04 -0.04 0.95 0.90 2ysoA18 SER 27 H 0.01 0.23 -0.58 -0.55 8.46 7.57 2ysoA18 SER 27 HA 0.04 0.16 0.56 -0.75 4.49 4.49 2ysoA18 SER 27 HB2 0.20 0.13 0.13 -0.04 3.95 4.37 2ysoA18 SER 27 HB3 0.31 0.05 0.07 -0.04 3.93 4.32 2ysoA18 LEU 28 H -0.16 0.23 -0.19 -0.55 8.37 7.70 2ysoA18 LEU 28 HA -0.93 0.12 0.55 -0.75 4.35 3.34 2ysoA18 LEU 28 HB2 -0.37 0.05 0.08 -0.04 1.64 1.36 2ysoA18 LEU 28 HB3 -0.19 0.06 0.20 -0.04 1.64 1.68 2ysoA18 LEU 28 HG -0.17 -0.02 -0.30 -0.04 1.64 1.10 2ysoA18 LEU 28 HD13 -0.38 0.06 -0.02 -0.04 0.93 0.56 2ysoA18 LEU 28 HD23 -0.22 0.00 -0.01 -0.04 0.89 0.62 2ysoA18 ILE 29 H -0.28 0.45 0.06 -0.55 8.25 7.92 2ysoA18 ILE 29 HA -0.11 0.07 0.37 -0.75 4.18 3.76 2ysoA18 ILE 29 HB -0.47 0.04 0.13 -0.04 1.89 1.56 2ysoA18 ILE 29 HG12 -0.11 0.02 -0.08 -0.04 1.49 1.28 2ysoA18 ILE 29 HG13 -0.07 0.00 0.06 -0.04 1.21 1.16 2ysoA18 ILE 29 HG23 -0.29 -0.01 -0.06 -0.04 0.93 0.53 2ysoA18 ILE 29 HD13 -0.12 0.00 -0.01 -0.04 0.88 0.70 2ysoA18 GLU 30 H -0.14 0.18 -0.50 -0.55 8.60 7.60 2ysoA18 GLU 30 HA -0.07 0.08 0.43 -0.75 4.29 3.97 2ysoA18 GLU 30 HB2 -0.03 -0.03 0.07 -0.04 2.09 2.05 2ysoA18 GLU 30 HB3 -0.07 0.25 0.16 -0.04 1.99 2.29 2ysoA18 GLU 30 HG2 0.02 -0.05 0.06 -0.04 2.34 2.32 2ysoA18 GLU 30 HG3 0.02 0.09 0.02 -0.04 2.34 2.43 2ysoA18 HIS 31 H -0.02 0.26 -0.38 -0.55 8.41 7.72 2ysoA18 HIS 31 HA -0.04 0.03 0.43 -0.75 4.63 4.30 2ysoA18 HIS 31 HB2 0.13 0.02 0.14 -0.04 3.26 3.52 2ysoA18 HIS 31 HB3 -0.35 0.11 0.26 -0.04 3.20 3.18 2ysoA18 HIS 31 HD2 -0.02 0.03 -0.23 -0.04 6.97 6.70 2ysoA18 HIS 31 HE1 0.14 0.02 -0.08 -0.04 7.75 7.79 2ysoA18 GLN 32 H -0.02 0.59 -0.16 -0.55 8.47 8.33 2ysoA18 GLN 32 HA 0.07 -0.06 0.30 -0.75 4.36 3.92 2ysoA18 GLN 32 HB2 -0.03 0.24 0.08 -0.04 2.15 2.40 2ysoA18 GLN 32 HB3 0.01 -0.01 -0.03 -0.04 2.02 1.95 2ysoA18 GLN 32 HG2 0.06 -0.09 0.04 -0.04 2.40 2.36 2ysoA18 GLN 32 HG3 -0.03 0.24 0.02 -0.04 2.39 2.58 2ysoA18 GLN 32 HE21 -0.04 -0.03 -0.15 -0.04 6.97 6.70 2ysoA18 GLN 32 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.61 2ysoA18 VAL 33 H -0.09 0.28 -0.64 -0.55 8.24 7.24 2ysoA18 VAL 33 HA -0.06 0.02 0.29 -0.75 4.13 3.63 2ysoA18 VAL 33 HB -0.09 0.17 0.10 -0.04 2.12 2.26 2ysoA18 VAL 33 HG13 -0.05 -0.03 -0.10 -0.04 0.97 0.75 2ysoA18 VAL 33 HG23 -0.05 -0.01 0.05 -0.04 0.95 0.90 2ysoA18 LEU 34 H -0.28 0.52 -0.15 -0.55 8.37 7.91 2ysoA18 LEU 34 HA -0.19 -0.03 0.37 -0.75 4.35 3.75 2ysoA18 LEU 34 HB2 -0.96 0.10 0.08 -0.04 1.64 0.81 2ysoA18 LEU 34 HB3 -0.41 -0.07 0.04 -0.04 1.64 1.16 2ysoA18 LEU 34 HG -0.26 0.06 0.18 -0.04 1.64 1.59 2ysoA18 LEU 34 HD13 -0.31 -0.05 0.04 -0.04 0.93 0.58 2ysoA18 LEU 34 HD23 -0.10 -0.02 0.04 -0.04 0.89 0.77 2ysoA18 HIS 35 H -0.33 0.46 -0.55 -0.55 8.41 7.44 2ysoA18 HIS 35 HA -0.04 0.04 0.68 -0.75 4.63 4.55 2ysoA18 HIS 35 HB2 -0.03 0.13 0.15 -0.04 3.26 3.46 2ysoA18 HIS 35 HB3 -0.02 -0.03 0.18 -0.04 3.20 3.29 2ysoA18 HIS 35 HD2 0.03 -0.01 -0.00 -0.04 6.97 6.95 2ysoA18 HIS 35 HE1 0.07 0.03 -0.19 -0.04 7.75 7.62 2ysoA18 MET 36 H -0.04 0.35 -0.48 -0.55 8.47 7.75 2ysoA18 MET 36 HA 0.01 0.12 0.79 -0.75 4.52 4.69 2ysoA18 MET 36 HB2 -0.01 -0.07 0.06 -0.04 2.15 2.08 2ysoA18 MET 36 HB3 -0.03 -0.00 0.14 -0.04 2.03 2.10 2ysoA18 MET 36 HG2 -0.04 -0.09 -0.03 -0.04 2.63 2.44 2ysoA18 MET 36 HG3 -0.04 -0.11 0.08 -0.04 2.56 2.45 2ysoA18 MET 36 HE3 -0.02 -0.01 -0.10 -0.04 2.10 1.93 2ysoA18 GLY 37 H -0.01 0.06 0.07 -0.55 8.43 8.00 2ysoA18 GLY 37 HA2 0.01 0.02 0.27 -0.51 4.01 3.80 2ysoA18 GLY 37 HA3 -0.00 0.13 0.49 -0.51 4.01 4.13 2ysoA18 GLN 38 H -0.00 0.16 0.18 -0.55 8.47 8.27 2ysoA18 GLN 38 HA -0.02 0.04 0.35 -0.75 4.36 3.98 2ysoA18 GLN 38 HB2 -0.02 0.17 0.23 -0.04 2.15 2.49 2ysoA18 GLN 38 HB3 0.01 -0.05 0.09 -0.04 2.02 2.03 2ysoA18 GLN 38 HG2 -0.00 -0.01 0.00 -0.04 2.40 2.35 2ysoA18 GLN 38 HG3 -0.00 -0.02 -0.09 -0.04 2.39 2.23 2ysoA18 GLN 38 HE21 -0.01 -0.02 0.02 -0.04 6.97 6.93 2ysoA18 GLN 38 HE22 -0.02 -0.01 0.03 -0.04 7.69 7.64 2ysoA18 LYS 39 H 0.01 -0.03 -0.42 -0.55 8.42 7.42 2ysoA18 LYS 39 HA 0.00 -0.06 0.30 -0.75 4.32 3.82 2ysoA18 LYS 39 HB2 0.00 -0.00 0.01 -0.04 1.87 1.84 2ysoA18 LYS 39 HB3 0.00 0.04 -0.08 -0.04 1.79 1.70 2ysoA18 LYS 39 HG2 0.01 0.02 -0.01 -0.04 1.46 1.43 2ysoA18 LYS 39 HG3 0.01 0.01 0.01 -0.04 1.46 1.45 2ysoA18 LYS 39 HD2 0.01 -0.07 0.00 -0.04 1.69 1.59 2ysoA18 LYS 39 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.62 2ysoA18 LYS 39 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 2ysoA18 LYS 39 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 2ysoA18 ASN 40 H 0.00 0.04 0.20 -0.55 8.53 8.22 2ysoA18 ASN 40 HA -0.00 0.11 0.77 -0.75 4.76 4.89 2ysoA18 ASN 40 HB2 -0.00 -0.03 0.15 -0.04 2.88 2.96 2ysoA18 ASN 40 HB3 -0.00 -0.08 0.05 -0.04 2.79 2.71 2ysoA18 ASN 40 HD21 -0.00 -0.06 0.07 -0.04 7.03 7.00 2ysoA18 ASN 40 HD22 -0.00 -0.02 0.04 -0.04 7.74 7.71 2ysoA18 SER 41 H -0.00 0.20 0.16 -0.55 8.46 8.27 2ysoA18 SER 41 HA -0.00 0.05 0.31 -0.75 4.49 4.10 2ysoA18 SER 41 HB2 -0.00 -0.15 0.11 -0.04 3.95 3.87 2ysoA18 SER 41 HB3 -0.00 0.06 0.00 -0.04 3.93 3.95 2ysoA18 GLY 42 H -0.00 0.02 -0.11 -0.55 8.43 7.80 2ysoA18 GLY 42 HA2 -0.00 -0.00 0.27 -0.51 4.01 3.77 2ysoA18 GLY 42 HA3 -0.00 0.25 0.88 -0.51 4.01 4.63 2ysoA18 PRO 43 HA -0.00 0.18 0.37 -0.51 4.44 4.47 2ysoA18 PRO 43 HB2 -0.00 0.01 0.07 -0.04 2.28 2.32 2ysoA18 PRO 43 HB3 -0.00 0.05 0.11 -0.04 2.02 2.14 2ysoA18 PRO 43 HG2 -0.00 0.04 -0.02 -0.04 2.03 2.00 2ysoA18 PRO 43 HG3 -0.00 0.06 0.05 -0.04 2.03 2.10 2ysoA18 PRO 43 HD2 -0.00 0.15 0.15 -0.04 3.68 3.93 2ysoA18 PRO 43 HD3 -0.00 0.03 0.14 -0.04 3.65 3.78 2ysoA18 SER 44 H -0.00 0.02 -0.84 -0.55 8.46 7.10 2ysoA18 SER 44 HA -0.00 0.01 0.44 -0.75 4.49 4.19 2ysoA18 SER 44 HB2 -0.00 0.01 -0.00 -0.04 3.95 3.91 2ysoA18 SER 44 HB3 -0.00 -0.02 0.02 -0.04 3.93 3.89 2ysoA18 SER 45 H -0.00 0.11 0.18 -0.55 8.46 8.20 2ysoA18 SER 45 HA -0.00 -0.00 0.33 -0.75 4.49 4.07 2ysoA18 SER 45 HB2 -0.00 0.11 -0.15 -0.04 3.95 3.87 2ysoA18 SER 45 HB3 -0.00 0.01 0.18 -0.04 3.93 4.07 2ysoA18 GLY 46 H -0.00 0.17 -0.39 -0.55 8.43 7.66 2ysoA18 GLY 46 HA2 -0.00 -0.03 0.09 -0.51 4.01 3.56 2ysoA18 GLY 46 HA3 -0.00 0.22 0.67 -0.51 4.01 4.39