============================================================================= 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 -7.077 -4.314 -6.295 -99.200 -91.000 PHE 22 1.000 -3.127 -1.720 2.468 -99.200 -91.000 PHE 23 1.000 -8.213 -7.320 5.148 -99.200 -91.000 TYR 25 0.840 -9.716 2.289 -5.132 -99.200 -91.000 HIS 31 0.900 1.325 1.057 1.608 -99.200 -91.000 HIS 35 0.900 5.573 1.915 -1.209 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ysoA14 GLY 1 HA2 -0.00 -0.06 0.15 -0.51 4.01 3.59 2ysoA14 GLY 1 HA3 -0.00 -0.01 0.10 -0.51 4.01 3.59 2ysoA14 SER 2 H -0.00 0.08 0.06 -0.55 8.46 8.06 2ysoA14 SER 2 HA -0.00 0.08 0.59 -0.75 4.49 4.41 2ysoA14 SER 2 HB2 -0.00 -0.01 0.18 -0.04 3.95 4.07 2ysoA14 SER 2 HB3 0.00 -0.01 0.00 -0.04 3.93 3.88 2ysoA14 SER 3 H -0.00 0.25 0.14 -0.55 8.46 8.30 2ysoA14 SER 3 HA -0.00 -0.03 0.43 -0.75 4.49 4.14 2ysoA14 SER 3 HB2 -0.00 -0.02 -0.07 -0.04 3.95 3.82 2ysoA14 SER 3 HB3 -0.00 0.18 -0.16 -0.04 3.93 3.91 2ysoA14 GLY 4 H -0.00 0.10 0.05 -0.55 8.43 8.04 2ysoA14 GLY 4 HA2 -0.00 -0.02 0.35 -0.51 4.01 3.84 2ysoA14 GLY 4 HA3 -0.00 0.12 0.19 -0.51 4.01 3.81 2ysoA14 SER 5 H -0.00 0.11 0.22 -0.55 8.46 8.25 2ysoA14 SER 5 HA -0.00 0.10 0.35 -0.75 4.49 4.19 2ysoA14 SER 5 HB2 -0.00 0.04 0.18 -0.04 3.95 4.13 2ysoA14 SER 5 HB3 -0.00 -0.05 0.07 -0.04 3.93 3.92 2ysoA14 SER 6 H -0.00 0.08 -0.19 -0.55 8.46 7.80 2ysoA14 SER 6 HA -0.00 0.16 0.91 -0.75 4.49 4.81 2ysoA14 SER 6 HB2 -0.00 -0.01 -0.04 -0.04 3.95 3.86 2ysoA14 SER 6 HB3 -0.00 -0.00 0.12 -0.04 3.93 4.01 2ysoA14 GLY 7 H -0.00 0.16 0.02 -0.55 8.43 8.06 2ysoA14 GLY 7 HA2 -0.00 -0.00 0.34 -0.51 4.01 3.84 2ysoA14 GLY 7 HA3 0.00 0.13 0.65 -0.51 4.01 4.28 2ysoA14 SER 8 H -0.00 0.05 0.06 -0.55 8.46 8.03 2ysoA14 SER 8 HA -0.00 0.11 0.68 -0.75 4.49 4.52 2ysoA14 SER 8 HB2 -0.00 0.15 -0.01 -0.04 3.95 4.05 2ysoA14 SER 8 HB3 -0.00 0.01 -0.07 -0.04 3.93 3.83 2ysoA14 ARG 9 H -0.00 0.09 0.13 -0.55 8.46 8.12 2ysoA14 ARG 9 HA -0.01 -0.02 0.38 -0.75 4.34 3.95 2ysoA14 ARG 9 HB2 -0.01 -0.03 0.19 -0.04 1.90 2.02 2ysoA14 ARG 9 HB3 -0.01 0.10 0.07 -0.04 1.80 1.92 2ysoA14 ARG 9 HG2 -0.00 0.02 0.09 -0.04 1.67 1.73 2ysoA14 ARG 9 HG3 -0.00 -0.05 0.13 -0.04 1.67 1.71 2ysoA14 ARG 9 HD2 0.00 -0.01 0.04 -0.04 3.22 3.21 2ysoA14 ARG 9 HD3 -0.00 -0.00 0.06 -0.04 3.22 3.23 2ysoA14 GLU 10 H -0.01 0.04 0.25 -0.55 8.60 8.33 2ysoA14 GLU 10 HA -0.01 0.15 0.58 -0.75 4.29 4.25 2ysoA14 GLU 10 HB2 -0.01 0.00 0.15 -0.04 2.09 2.18 2ysoA14 GLU 10 HB3 -0.02 -0.14 0.14 -0.04 1.99 1.93 2ysoA14 GLU 10 HG2 -0.00 0.19 0.05 -0.04 2.34 2.54 2ysoA14 GLU 10 HG3 -0.00 -0.03 0.04 -0.04 2.34 2.31 2ysoA14 LYS 11 H -0.03 0.13 0.09 -0.55 8.42 8.06 2ysoA14 LYS 11 HA -0.10 0.26 0.87 -0.75 4.32 4.59 2ysoA14 LYS 11 HB2 -0.02 -0.02 0.15 -0.04 1.87 1.93 2ysoA14 LYS 11 HB3 -0.05 0.00 0.20 -0.04 1.79 1.90 2ysoA14 LYS 11 HG2 -0.02 -0.00 -0.22 -0.04 1.46 1.17 2ysoA14 LYS 11 HG3 -0.01 -0.01 0.00 -0.04 1.46 1.39 2ysoA14 LYS 11 HD2 -0.03 -0.03 0.02 -0.04 1.69 1.61 2ysoA14 LYS 11 HD3 -0.03 0.11 -0.08 -0.04 1.68 1.64 2ysoA14 LYS 11 HE2 -0.01 0.04 -0.04 -0.04 2.99 2.93 2ysoA14 LYS 11 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 2ysoA14 SER 12 H -0.09 0.09 -0.31 -0.55 8.46 7.60 2ysoA14 SER 12 HA -0.06 0.23 0.80 -0.75 4.49 4.70 2ysoA14 SER 12 HB2 -0.02 -0.01 -0.04 -0.04 3.95 3.85 2ysoA14 SER 12 HB3 0.02 0.02 0.04 -0.04 3.93 3.97 2ysoA14 HIS 13 H 0.08 0.24 0.13 -0.55 8.41 8.31 2ysoA14 HIS 13 HA 0.05 0.19 0.92 -0.75 4.63 5.04 2ysoA14 HIS 13 HB2 0.10 -0.01 0.09 -0.04 3.26 3.40 2ysoA14 HIS 13 HB3 0.08 -0.01 -0.03 -0.04 3.20 3.20 2ysoA14 HIS 13 HD2 0.10 -0.01 -0.13 -0.04 6.97 6.89 2ysoA14 HIS 13 HE1 0.01 0.00 -0.05 -0.04 7.75 7.67 2ysoA14 GLN 14 H 0.12 0.21 0.09 -0.55 8.47 8.36 2ysoA14 GLN 14 HA 0.09 0.22 1.02 -0.75 4.36 4.94 2ysoA14 GLN 14 HB2 0.04 -0.03 -0.05 -0.04 2.15 2.07 2ysoA14 GLN 14 HB3 0.05 0.01 -0.03 -0.04 2.02 2.01 2ysoA14 GLN 14 HG2 0.03 0.07 -0.06 -0.04 2.40 2.39 2ysoA14 GLN 14 HG3 0.02 -0.00 -0.09 -0.04 2.39 2.27 2ysoA14 GLN 14 HE21 -0.00 -0.01 -0.15 -0.04 6.97 6.77 2ysoA14 GLN 14 HE22 0.00 0.01 -0.08 -0.04 7.69 7.59 2ysoA14 CYS 15 H 0.09 0.68 0.36 -0.55 8.50 9.08 2ysoA14 CYS 15 HA 0.10 0.14 0.66 -0.75 4.58 4.72 2ysoA14 CYS 15 HB2 0.21 0.12 0.09 -0.04 2.97 3.35 2ysoA14 CYS 15 HB3 0.11 -0.29 0.34 -0.04 2.97 3.09 2ysoA14 ARG 16 H 0.03 0.24 0.14 -0.55 8.46 8.32 2ysoA14 ARG 16 HA -0.00 0.20 0.69 -0.75 4.34 4.48 2ysoA14 ARG 16 HB2 0.02 0.03 0.05 -0.04 1.90 1.96 2ysoA14 ARG 16 HB3 -0.00 0.02 0.14 -0.04 1.80 1.92 2ysoA14 ARG 16 HG2 -0.01 0.03 0.15 -0.04 1.67 1.79 2ysoA14 ARG 16 HG3 0.00 0.01 0.03 -0.04 1.67 1.67 2ysoA14 ARG 16 HD2 0.00 0.01 0.02 -0.04 3.22 3.21 2ysoA14 ARG 16 HD3 0.01 -0.01 0.02 -0.04 3.22 3.21 2ysoA14 GLU 17 H -0.07 -0.17 -0.53 -0.55 8.60 7.29 2ysoA14 GLU 17 HA -0.17 0.28 0.89 -0.75 4.29 4.53 2ysoA14 GLU 17 HB2 -0.57 -0.15 0.01 -0.04 2.09 1.33 2ysoA14 GLU 17 HB3 -1.34 0.07 -0.05 -0.04 1.99 0.63 2ysoA14 GLU 17 HG2 -0.16 0.09 0.02 -0.04 2.34 2.25 2ysoA14 GLU 17 HG3 -0.15 0.12 0.03 -0.04 2.34 2.30 2ysoA14 CYS 18 H -0.07 -0.23 0.05 -0.55 8.50 7.70 2ysoA14 CYS 18 HA 0.01 0.30 0.93 -0.75 4.58 5.07 2ysoA14 CYS 18 HB2 0.16 0.07 -0.03 -0.04 2.97 3.14 2ysoA14 CYS 18 HB3 0.34 0.05 -0.09 -0.04 2.97 3.23 2ysoA14 GLY 19 H 0.05 -0.19 0.17 -0.55 8.43 7.91 2ysoA14 GLY 19 HA2 0.01 0.14 0.36 -0.51 4.01 4.01 2ysoA14 GLY 19 HA3 0.00 0.26 0.98 -0.51 4.01 4.75 2ysoA14 GLU 20 H 0.02 0.00 0.32 -0.55 8.60 8.39 2ysoA14 GLU 20 HA -0.11 0.27 0.92 -0.75 4.29 4.61 2ysoA14 GLU 20 HB2 -0.14 -0.10 0.03 -0.04 2.09 1.84 2ysoA14 GLU 20 HB3 -0.39 0.07 0.07 -0.04 1.99 1.69 2ysoA14 GLU 20 HG2 -0.04 -0.03 -0.54 -0.04 2.34 1.70 2ysoA14 GLU 20 HG3 -0.10 0.01 -0.09 -0.04 2.34 2.11 2ysoA14 ILE 21 H -0.31 0.25 0.21 -0.55 8.25 7.86 2ysoA14 ILE 21 HA 0.01 0.23 1.07 -0.75 4.18 4.74 2ysoA14 ILE 21 HB -0.14 -0.01 0.05 -0.04 1.89 1.75 2ysoA14 ILE 21 HG12 0.00 0.01 -0.10 -0.04 1.49 1.36 2ysoA14 ILE 21 HG13 -0.04 -0.11 -0.55 -0.04 1.21 0.46 2ysoA14 ILE 21 HG23 -0.03 0.04 -0.06 -0.04 0.93 0.85 2ysoA14 ILE 21 HD13 -0.02 0.01 -0.08 -0.04 0.88 0.75 2ysoA14 PHE 22 H 0.14 0.38 0.27 -0.55 8.34 8.57 2ysoA14 PHE 22 HA -0.50 0.20 0.93 -0.75 4.62 4.50 2ysoA14 PHE 22 HB2 -0.05 0.09 0.00 -0.04 3.15 3.15 2ysoA14 PHE 22 HB3 -0.11 -0.19 0.08 -0.04 3.06 2.80 2ysoA14 PHE 22 HD2 -0.11 -0.04 -0.14 -0.04 7.28 6.95 2ysoA14 PHE 22 HE2 -0.25 -0.02 -0.09 -0.04 7.38 6.98 2ysoA14 PHE 22 HZ -0.42 0.01 -0.03 -0.04 7.32 6.83 2ysoA14 PHE 23 H -0.06 0.02 0.19 -0.55 8.34 7.94 2ysoA14 PHE 23 HA 0.09 0.23 0.92 -0.75 4.62 5.11 2ysoA14 PHE 23 HB2 0.08 -0.07 0.13 -0.04 3.15 3.25 2ysoA14 PHE 23 HB3 0.05 0.05 0.07 -0.04 3.06 3.19 2ysoA14 PHE 23 HD2 0.03 0.02 -0.03 -0.04 7.28 7.27 2ysoA14 PHE 23 HE2 -0.01 0.02 -0.04 -0.04 7.38 7.31 2ysoA14 PHE 23 HZ -0.03 0.02 -0.02 -0.04 7.32 7.25 2ysoA14 GLN 24 H 0.24 -0.06 0.17 -0.55 8.47 8.27 2ysoA14 GLN 24 HA 0.18 0.28 0.73 -0.75 4.36 4.80 2ysoA14 GLN 24 HB2 0.13 -0.01 0.12 -0.04 2.15 2.35 2ysoA14 GLN 24 HB3 0.10 -0.18 0.16 -0.04 2.02 2.06 2ysoA14 GLN 24 HG2 0.16 0.04 -0.04 -0.04 2.40 2.51 2ysoA14 GLN 24 HG3 0.11 0.05 0.04 -0.04 2.39 2.56 2ysoA14 GLN 24 HE21 0.07 0.02 0.03 -0.04 6.97 7.05 2ysoA14 GLN 24 HE22 0.07 0.05 0.04 -0.04 7.69 7.80 2ysoA14 TYR 25 H 0.20 0.17 0.19 -0.55 8.29 8.29 2ysoA14 TYR 25 HA 0.01 0.23 0.68 -0.75 4.56 4.73 2ysoA14 TYR 25 HB2 0.04 0.13 0.08 -0.04 3.06 3.27 2ysoA14 TYR 25 HB3 0.02 -0.03 0.19 -0.04 2.98 3.11 2ysoA14 TYR 25 HD2 -0.07 0.00 0.02 -0.04 7.15 7.06 2ysoA14 TYR 25 HE2 -0.08 0.04 -0.02 -0.04 6.85 6.75 2ysoA14 VAL 26 H 0.00 0.12 0.12 -0.55 8.24 7.94 2ysoA14 VAL 26 HA -0.43 0.13 0.37 -0.75 4.13 3.44 2ysoA14 VAL 26 HB -0.05 -0.02 0.04 -0.04 2.12 2.05 2ysoA14 VAL 26 HG13 -0.09 0.03 -0.03 -0.04 0.97 0.84 2ysoA14 VAL 26 HG23 -0.02 0.02 0.06 -0.04 0.95 0.97 2ysoA14 SER 27 H -0.07 -0.03 -0.59 -0.55 8.46 7.22 2ysoA14 SER 27 HA -0.10 0.14 0.36 -0.75 4.49 4.14 2ysoA14 SER 27 HB2 0.19 0.08 0.02 -0.04 3.95 4.20 2ysoA14 SER 27 HB3 0.08 -0.01 0.04 -0.04 3.93 4.00 2ysoA14 LEU 28 H -0.31 0.25 -0.45 -0.55 8.37 7.32 2ysoA14 LEU 28 HA -1.08 0.10 0.56 -0.75 4.35 3.18 2ysoA14 LEU 28 HB2 -0.24 0.03 0.04 -0.04 1.64 1.42 2ysoA14 LEU 28 HB3 -0.19 0.11 0.22 -0.04 1.64 1.73 2ysoA14 LEU 28 HG -0.13 -0.01 -0.35 -0.04 1.64 1.10 2ysoA14 LEU 28 HD13 0.01 -0.01 -0.15 -0.04 0.93 0.74 2ysoA14 LEU 28 HD23 -0.05 0.01 -0.06 -0.04 0.89 0.75 2ysoA14 ILE 29 H -0.38 0.41 0.09 -0.55 8.25 7.83 2ysoA14 ILE 29 HA -0.17 0.03 0.29 -0.75 4.18 3.58 2ysoA14 ILE 29 HB -0.61 0.01 0.09 -0.04 1.89 1.34 2ysoA14 ILE 29 HG12 -0.15 0.04 -0.11 -0.04 1.49 1.23 2ysoA14 ILE 29 HG13 -0.11 -0.00 0.05 -0.04 1.21 1.10 2ysoA14 ILE 29 HG23 -0.38 0.01 -0.07 -0.04 0.93 0.44 2ysoA14 ILE 29 HD13 -0.13 -0.00 -0.03 -0.04 0.88 0.68 2ysoA14 GLU 30 H -0.25 0.17 -0.88 -0.55 8.60 7.10 2ysoA14 GLU 30 HA -0.12 0.05 0.43 -0.75 4.29 3.89 2ysoA14 GLU 30 HB2 -0.15 0.11 0.06 -0.04 2.09 2.07 2ysoA14 GLU 30 HB3 -0.08 -0.02 -0.05 -0.04 1.99 1.80 2ysoA14 GLU 30 HG2 -0.08 -0.02 0.01 -0.04 2.34 2.21 2ysoA14 GLU 30 HG3 -0.13 -0.02 0.02 -0.04 2.34 2.17 2ysoA14 HIS 31 H -0.18 0.33 0.00 -0.55 8.41 8.02 2ysoA14 HIS 31 HA -0.09 0.02 0.39 -0.75 4.63 4.20 2ysoA14 HIS 31 HB2 -0.06 0.02 0.15 -0.04 3.26 3.33 2ysoA14 HIS 31 HB3 -0.41 0.06 0.22 -0.04 3.20 3.03 2ysoA14 HIS 31 HD2 0.12 -0.02 -0.20 -0.04 6.97 6.82 2ysoA14 HIS 31 HE1 0.12 0.03 -0.06 -0.04 7.75 7.80 2ysoA14 GLN 32 H -0.07 0.55 -0.31 -0.55 8.47 8.10 2ysoA14 GLN 32 HA 0.01 -0.07 0.24 -0.75 4.36 3.79 2ysoA14 GLN 32 HB2 -0.07 0.27 -0.01 -0.04 2.15 2.30 2ysoA14 GLN 32 HB3 -0.02 0.02 -0.12 -0.04 2.02 1.86 2ysoA14 GLN 32 HG2 0.08 -0.08 -0.06 -0.04 2.40 2.30 2ysoA14 GLN 32 HG3 -0.03 -0.03 -0.27 -0.04 2.39 2.02 2ysoA14 GLN 32 HE21 0.04 -0.03 -0.05 -0.04 6.97 6.89 2ysoA14 GLN 32 HE22 0.01 0.02 -0.04 -0.04 7.69 7.64 2ysoA14 VAL 33 H -0.12 0.39 -0.46 -0.55 8.24 7.49 2ysoA14 VAL 33 HA -0.08 0.01 0.29 -0.75 4.13 3.59 2ysoA14 VAL 33 HB -0.11 0.11 0.09 -0.04 2.12 2.16 2ysoA14 VAL 33 HG13 -0.07 -0.02 -0.03 -0.04 0.97 0.81 2ysoA14 VAL 33 HG23 -0.08 -0.02 0.13 -0.04 0.95 0.94 2ysoA14 LEU 34 H -0.31 0.57 -0.39 -0.55 8.37 7.70 2ysoA14 LEU 34 HA -0.21 -0.01 0.35 -0.75 4.35 3.73 2ysoA14 LEU 34 HB2 -0.90 0.07 0.10 -0.04 1.64 0.87 2ysoA14 LEU 34 HB3 -0.46 -0.07 -0.00 -0.04 1.64 1.06 2ysoA14 LEU 34 HG -0.25 0.05 0.11 -0.04 1.64 1.51 2ysoA14 LEU 34 HD13 -0.17 -0.04 0.03 -0.04 0.93 0.70 2ysoA14 LEU 34 HD23 -0.12 -0.02 0.01 -0.04 0.89 0.73 2ysoA14 HIS 35 H -0.36 0.50 -0.16 -0.55 8.41 7.84 2ysoA14 HIS 35 HA -0.05 0.08 0.66 -0.75 4.63 4.56 2ysoA14 HIS 35 HB2 -0.05 0.04 0.09 -0.04 3.26 3.30 2ysoA14 HIS 35 HB3 -0.03 -0.03 0.16 -0.04 3.20 3.27 2ysoA14 HIS 35 HD2 -0.06 -0.03 -0.06 -0.04 6.97 6.77 2ysoA14 HIS 35 HE1 0.05 0.04 -0.16 -0.04 7.75 7.63 2ysoA14 MET 36 H -0.06 0.54 -0.82 -0.55 8.47 7.58 2ysoA14 MET 36 HA 0.00 0.10 0.85 -0.75 4.52 4.71 2ysoA14 MET 36 HB2 -0.05 0.15 0.14 -0.04 2.15 2.36 2ysoA14 MET 36 HB3 -0.03 -0.06 0.21 -0.04 2.03 2.11 2ysoA14 MET 36 HG2 -0.01 0.03 -0.40 -0.04 2.63 2.22 2ysoA14 MET 36 HG3 -0.03 -0.09 -0.14 -0.04 2.56 2.27 2ysoA14 MET 36 HE3 -0.01 -0.01 0.00 -0.04 2.10 2.04 2ysoA14 GLY 37 H -0.00 0.07 -0.29 -0.55 8.43 7.66 2ysoA14 GLY 37 HA2 -0.01 -0.07 0.34 -0.51 4.01 3.77 2ysoA14 GLY 37 HA3 -0.01 0.07 0.30 -0.51 4.01 3.87 2ysoA14 GLN 38 H -0.01 0.03 0.10 -0.55 8.47 8.04 2ysoA14 GLN 38 HA -0.03 -0.03 0.38 -0.75 4.36 3.93 2ysoA14 GLN 38 HB2 -0.02 0.08 0.03 -0.04 2.15 2.20 2ysoA14 GLN 38 HB3 -0.02 -0.04 0.13 -0.04 2.02 2.06 2ysoA14 GLN 38 HG2 -0.01 -0.08 0.14 -0.04 2.40 2.41 2ysoA14 GLN 38 HG3 -0.01 0.06 0.10 -0.04 2.39 2.50 2ysoA14 GLN 38 HE21 -0.01 -0.02 0.04 -0.04 6.97 6.94 2ysoA14 GLN 38 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.65 2ysoA14 LYS 39 H -0.03 0.02 0.18 -0.55 8.42 8.04 2ysoA14 LYS 39 HA -0.03 0.07 0.35 -0.75 4.32 3.96 2ysoA14 LYS 39 HB2 -0.03 -0.02 0.09 -0.04 1.87 1.87 2ysoA14 LYS 39 HB3 -0.04 0.01 0.13 -0.04 1.79 1.85 2ysoA14 LYS 39 HG2 -0.02 0.03 -0.41 -0.04 1.46 1.02 2ysoA14 LYS 39 HG3 -0.02 -0.01 -0.10 -0.04 1.46 1.29 2ysoA14 LYS 39 HD2 -0.03 0.01 0.00 -0.04 1.69 1.63 2ysoA14 LYS 39 HD3 -0.03 -0.10 0.04 -0.04 1.68 1.55 2ysoA14 LYS 39 HE2 -0.02 0.00 -0.10 -0.04 2.99 2.83 2ysoA14 LYS 39 HE3 -0.02 -0.00 -0.05 -0.04 2.99 2.88 2ysoA14 ASN 40 H -0.02 0.05 0.16 -0.55 8.53 8.17 2ysoA14 ASN 40 HA -0.01 0.08 0.51 -0.75 4.76 4.58 2ysoA14 ASN 40 HB2 -0.01 0.02 -0.01 -0.04 2.88 2.84 2ysoA14 ASN 40 HB3 -0.01 0.02 0.12 -0.04 2.79 2.88 2ysoA14 ASN 40 HD21 -0.02 -0.02 0.06 -0.04 7.03 7.01 2ysoA14 ASN 40 HD22 -0.01 0.02 0.09 -0.04 7.74 7.80 2ysoA14 SER 41 H -0.01 0.17 0.25 -0.55 8.46 8.32 2ysoA14 SER 41 HA -0.01 0.13 0.89 -0.75 4.49 4.74 2ysoA14 SER 41 HB2 -0.01 0.09 -0.07 -0.04 3.95 3.92 2ysoA14 SER 41 HB3 -0.01 0.00 0.00 -0.04 3.93 3.89 2ysoA14 GLY 42 H -0.01 0.11 0.04 -0.55 8.43 8.03 2ysoA14 GLY 42 HA2 -0.01 0.19 0.91 -0.51 4.01 4.59 2ysoA14 GLY 42 HA3 -0.01 -0.01 0.35 -0.51 4.01 3.84 2ysoA14 PRO 43 HA -0.00 0.11 0.45 -0.51 4.44 4.48 2ysoA14 PRO 43 HB2 -0.00 -0.11 0.06 -0.04 2.28 2.19 2ysoA14 PRO 43 HB3 -0.00 0.08 0.13 -0.04 2.02 2.18 2ysoA14 PRO 43 HG2 -0.01 -0.06 0.03 -0.04 2.03 1.95 2ysoA14 PRO 43 HG3 -0.00 0.10 0.07 -0.04 2.03 2.16 2ysoA14 PRO 43 HD2 -0.01 0.05 0.22 -0.04 3.68 3.90 2ysoA14 PRO 43 HD3 -0.01 0.16 0.16 -0.04 3.65 3.93 2ysoA14 SER 44 H -0.00 0.11 0.16 -0.55 8.46 8.18 2ysoA14 SER 44 HA -0.00 0.16 0.40 -0.75 4.49 4.29 2ysoA14 SER 44 HB2 -0.00 0.02 0.13 -0.04 3.95 4.05 2ysoA14 SER 44 HB3 -0.00 -0.06 0.10 -0.04 3.93 3.94 2ysoA14 SER 45 H -0.00 -0.01 -0.07 -0.55 8.46 7.83 2ysoA14 SER 45 HA -0.00 0.04 0.32 -0.75 4.49 4.10 2ysoA14 SER 45 HB2 -0.00 -0.06 0.04 -0.04 3.95 3.89 2ysoA14 SER 45 HB3 -0.00 0.08 -0.04 -0.04 3.93 3.92 2ysoA14 GLY 46 H -0.00 -0.07 -0.48 -0.55 8.43 7.33 2ysoA14 GLY 46 HA2 -0.01 0.09 0.06 -0.51 4.01 3.64 2ysoA14 GLY 46 HA3 -0.01 0.27 0.63 -0.51 4.01 4.39