============================================================================= 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 -7.558 -4.304 -6.092 -99.200 -91.000 PHE 22 1.000 -2.683 -1.905 2.269 -99.200 -91.000 PHE 23 1.000 -8.981 -7.659 5.460 -99.200 -91.000 TYR 25 0.840 -8.610 0.773 -5.819 -99.200 -91.000 HIS 31 0.900 1.282 0.773 1.554 -99.200 -91.000 HIS 35 0.900 5.488 2.247 -0.836 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ysoA12 GLY 1 HA2 0.00 -0.08 0.20 -0.51 4.01 3.62 2ysoA12 GLY 1 HA3 0.00 -0.01 0.20 -0.51 4.01 3.69 2ysoA12 SER 2 H 0.00 0.13 0.01 -0.55 8.46 8.05 2ysoA12 SER 2 HA 0.00 0.19 0.68 -0.75 4.49 4.61 2ysoA12 SER 2 HB2 -0.00 -0.02 0.17 -0.04 3.95 4.05 2ysoA12 SER 2 HB3 -0.00 -0.01 0.19 -0.04 3.93 4.06 2ysoA12 SER 3 H 0.00 0.41 -0.48 -0.55 8.46 7.85 2ysoA12 SER 3 HA 0.00 0.15 0.93 -0.75 4.49 4.82 2ysoA12 SER 3 HB2 0.00 0.01 0.01 -0.04 3.95 3.93 2ysoA12 SER 3 HB3 0.00 0.03 -0.04 -0.04 3.93 3.89 2ysoA12 GLY 4 H 0.00 0.20 0.11 -0.55 8.43 8.19 2ysoA12 GLY 4 HA2 0.00 0.20 0.91 -0.51 4.01 4.61 2ysoA12 GLY 4 HA3 0.00 0.04 0.24 -0.51 4.01 3.78 2ysoA12 SER 5 H 0.01 0.11 0.11 -0.55 8.46 8.14 2ysoA12 SER 5 HA 0.01 0.00 0.35 -0.75 4.49 4.09 2ysoA12 SER 5 HB2 0.01 -0.02 0.15 -0.04 3.95 4.05 2ysoA12 SER 5 HB3 0.01 0.01 -0.05 -0.04 3.93 3.86 2ysoA12 SER 6 H 0.00 0.18 0.19 -0.55 8.46 8.29 2ysoA12 SER 6 HA -0.01 0.04 0.70 -0.75 4.49 4.46 2ysoA12 SER 6 HB2 -0.00 0.20 -0.18 -0.04 3.95 3.92 2ysoA12 SER 6 HB3 -0.00 -0.03 0.08 -0.04 3.93 3.94 2ysoA12 GLY 7 H -0.01 0.08 0.12 -0.55 8.43 8.06 2ysoA12 GLY 7 HA2 -0.01 0.04 0.28 -0.51 4.01 3.82 2ysoA12 GLY 7 HA3 -0.00 0.15 0.69 -0.51 4.01 4.34 2ysoA12 SER 8 H -0.02 0.11 0.18 -0.55 8.46 8.19 2ysoA12 SER 8 HA -0.03 0.20 0.97 -0.75 4.49 4.88 2ysoA12 SER 8 HB2 -0.05 -0.03 0.04 -0.04 3.95 3.88 2ysoA12 SER 8 HB3 -0.07 0.13 -0.03 -0.04 3.93 3.93 2ysoA12 ARG 9 H -0.03 0.19 0.13 -0.55 8.46 8.19 2ysoA12 ARG 9 HA -0.02 0.08 0.71 -0.75 4.34 4.35 2ysoA12 ARG 9 HB2 -0.02 0.02 0.06 -0.04 1.90 1.92 2ysoA12 ARG 9 HB3 -0.03 0.08 0.13 -0.04 1.80 1.94 2ysoA12 ARG 9 HG2 -0.02 0.04 0.01 -0.04 1.67 1.65 2ysoA12 ARG 9 HG3 -0.03 -0.24 -0.13 -0.04 1.67 1.23 2ysoA12 ARG 9 HD2 -0.02 0.00 0.04 -0.04 3.22 3.20 2ysoA12 ARG 9 HD3 -0.02 -0.03 0.11 -0.04 3.22 3.24 2ysoA12 GLU 10 H -0.03 0.13 0.15 -0.55 8.60 8.31 2ysoA12 GLU 10 HA -0.04 0.06 0.27 -0.75 4.29 3.84 2ysoA12 GLU 10 HB2 -0.03 -0.07 0.14 -0.04 2.09 2.10 2ysoA12 GLU 10 HB3 -0.03 0.02 -0.03 -0.04 1.99 1.91 2ysoA12 GLU 10 HG2 -0.02 0.01 0.04 -0.04 2.34 2.33 2ysoA12 GLU 10 HG3 -0.02 0.03 0.06 -0.04 2.34 2.37 2ysoA12 LYS 11 H -0.05 -0.05 -0.30 -0.55 8.42 7.47 2ysoA12 LYS 11 HA -0.10 -0.05 0.35 -0.75 4.32 3.77 2ysoA12 LYS 11 HB2 -0.05 -0.06 0.08 -0.04 1.87 1.80 2ysoA12 LYS 11 HB3 -0.06 0.00 0.06 -0.04 1.79 1.75 2ysoA12 LYS 11 HG2 -0.24 0.09 -0.23 -0.04 1.46 1.03 2ysoA12 LYS 11 HG3 -0.11 -0.01 0.02 -0.04 1.46 1.32 2ysoA12 LYS 11 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 2ysoA12 LYS 11 HD3 -0.02 -0.03 0.00 -0.04 1.68 1.59 2ysoA12 LYS 11 HE2 0.01 0.03 -0.10 -0.04 2.99 2.90 2ysoA12 LYS 11 HE3 0.05 -0.04 -0.02 -0.04 2.99 2.94 2ysoA12 SER 12 H -0.15 0.03 0.26 -0.55 8.46 8.06 2ysoA12 SER 12 HA -0.12 0.24 0.96 -0.75 4.49 4.81 2ysoA12 SER 12 HB2 -0.06 -0.07 0.07 -0.04 3.95 3.85 2ysoA12 SER 12 HB3 -0.03 -0.11 0.09 -0.04 3.93 3.84 2ysoA12 HIS 13 H 0.05 0.26 0.11 -0.55 8.41 8.28 2ysoA12 HIS 13 HA 0.06 0.13 0.85 -0.75 4.63 4.91 2ysoA12 HIS 13 HB2 0.09 0.06 0.04 -0.04 3.26 3.42 2ysoA12 HIS 13 HB3 0.04 -0.04 0.01 -0.04 3.20 3.16 2ysoA12 HIS 13 HD2 0.17 0.01 -0.18 -0.04 6.97 6.92 2ysoA12 HIS 13 HE1 0.12 -0.02 -0.00 -0.04 7.75 7.80 2ysoA12 GLN 14 H 0.12 0.20 0.15 -0.55 8.47 8.40 2ysoA12 GLN 14 HA 0.15 0.31 1.20 -0.75 4.36 5.27 2ysoA12 GLN 14 HB2 0.06 -0.04 -0.08 -0.04 2.15 2.06 2ysoA12 GLN 14 HB3 0.06 -0.00 -0.00 -0.04 2.02 2.04 2ysoA12 GLN 14 HG2 0.08 0.01 0.15 -0.04 2.40 2.60 2ysoA12 GLN 14 HG3 0.07 -0.04 -0.30 -0.04 2.39 2.08 2ysoA12 GLN 14 HE21 0.03 -0.00 -0.04 -0.04 6.97 6.91 2ysoA12 GLN 14 HE22 0.05 0.19 -0.01 -0.04 7.69 7.88 2ysoA12 CYS 15 H 0.13 0.50 0.41 -0.55 8.50 8.99 2ysoA12 CYS 15 HA 0.08 0.19 0.83 -0.75 4.58 4.93 2ysoA12 CYS 15 HB2 0.12 0.10 0.05 -0.04 2.97 3.20 2ysoA12 CYS 15 HB3 0.18 -0.07 0.17 -0.04 2.97 3.20 2ysoA12 ARG 16 H 0.07 0.09 0.22 -0.55 8.46 8.28 2ysoA12 ARG 16 HA 0.04 0.27 0.85 -0.75 4.34 4.74 2ysoA12 ARG 16 HB2 0.03 0.03 -0.02 -0.04 1.90 1.90 2ysoA12 ARG 16 HB3 0.01 -0.01 0.06 -0.04 1.80 1.82 2ysoA12 ARG 16 HG2 -0.00 0.04 -0.13 -0.04 1.67 1.53 2ysoA12 ARG 16 HG3 0.01 0.03 0.02 -0.04 1.67 1.69 2ysoA12 ARG 16 HD2 0.00 0.02 -0.03 -0.04 3.22 3.17 2ysoA12 ARG 16 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.16 2ysoA12 GLU 17 H -0.00 -0.05 0.15 -0.55 8.60 8.15 2ysoA12 GLU 17 HA -0.18 0.11 0.35 -0.75 4.29 3.82 2ysoA12 GLU 17 HB2 -0.36 -0.13 0.13 -0.04 2.09 1.69 2ysoA12 GLU 17 HB3 -1.74 0.10 -0.02 -0.04 1.99 0.29 2ysoA12 GLU 17 HG2 -0.22 0.08 0.08 -0.04 2.34 2.24 2ysoA12 GLU 17 HG3 -0.34 0.07 0.07 -0.04 2.34 2.10 2ysoA12 CYS 18 H 0.11 -0.27 -0.47 -0.55 8.50 7.33 2ysoA12 CYS 18 HA 0.05 0.26 0.84 -0.75 4.58 4.97 2ysoA12 CYS 18 HB2 0.16 0.06 -0.05 -0.04 2.97 3.10 2ysoA12 CYS 18 HB3 0.30 0.04 -0.17 -0.04 2.97 3.10 2ysoA12 GLY 19 H 0.16 -0.25 -0.23 -0.55 8.43 7.57 2ysoA12 GLY 19 HA2 0.07 0.31 0.38 -0.51 4.01 4.27 2ysoA12 GLY 19 HA3 0.05 0.25 0.88 -0.51 4.01 4.68 2ysoA12 GLU 20 H 0.10 0.11 0.29 -0.55 8.60 8.56 2ysoA12 GLU 20 HA -0.01 0.19 0.61 -0.75 4.29 4.32 2ysoA12 GLU 20 HB2 0.06 -0.12 -0.09 -0.04 2.09 1.90 2ysoA12 GLU 20 HB3 -0.26 0.04 -0.02 -0.04 1.99 1.70 2ysoA12 GLU 20 HG2 -0.03 0.18 0.13 -0.04 2.34 2.58 2ysoA12 GLU 20 HG3 0.06 -0.08 -0.51 -0.04 2.34 1.78 2ysoA12 ILE 21 H -0.07 0.23 0.15 -0.55 8.25 8.02 2ysoA12 ILE 21 HA 0.17 0.24 1.16 -0.75 4.18 4.99 2ysoA12 ILE 21 HB 0.02 -0.01 0.14 -0.04 1.89 2.00 2ysoA12 ILE 21 HG12 0.05 0.02 -0.12 -0.04 1.49 1.40 2ysoA12 ILE 21 HG13 0.03 -0.14 -0.25 -0.04 1.21 0.81 2ysoA12 ILE 21 HG23 0.04 0.04 -0.02 -0.04 0.93 0.95 2ysoA12 ILE 21 HD13 0.01 0.02 -0.04 -0.04 0.88 0.82 2ysoA12 PHE 22 H 0.45 0.36 0.25 -0.55 8.34 8.85 2ysoA12 PHE 22 HA 0.15 0.16 0.83 -0.75 4.62 5.01 2ysoA12 PHE 22 HB2 0.04 0.10 0.02 -0.04 3.15 3.27 2ysoA12 PHE 22 HB3 0.06 -0.16 0.06 -0.04 3.06 2.98 2ysoA12 PHE 22 HD2 -0.04 -0.02 -0.15 -0.04 7.28 7.03 2ysoA12 PHE 22 HE2 -0.23 -0.01 -0.09 -0.04 7.38 7.01 2ysoA12 PHE 22 HZ -0.84 0.02 -0.06 -0.04 7.32 6.40 2ysoA12 PHE 23 H 0.47 0.05 0.17 -0.55 8.34 8.47 2ysoA12 PHE 23 HA 0.08 0.20 0.67 -0.75 4.62 4.82 2ysoA12 PHE 23 HB2 0.06 -0.09 0.19 -0.04 3.15 3.27 2ysoA12 PHE 23 HB3 0.05 0.02 0.01 -0.04 3.06 3.11 2ysoA12 PHE 23 HD2 0.01 -0.07 -0.07 -0.04 7.28 7.11 2ysoA12 PHE 23 HE2 -0.01 0.03 -0.02 -0.04 7.38 7.33 2ysoA12 PHE 23 HZ -0.01 0.01 -0.01 -0.04 7.32 7.27 2ysoA12 GLN 24 H 0.28 -0.02 0.11 -0.55 8.47 8.30 2ysoA12 GLN 24 HA 0.17 0.28 0.76 -0.75 4.36 4.82 2ysoA12 GLN 24 HB2 0.13 0.01 0.10 -0.04 2.15 2.35 2ysoA12 GLN 24 HB3 0.11 -0.19 0.10 -0.04 2.02 2.00 2ysoA12 GLN 24 HG2 0.11 0.02 0.07 -0.04 2.40 2.55 2ysoA12 GLN 24 HG3 0.15 0.07 -0.07 -0.04 2.39 2.50 2ysoA12 GLN 24 HE21 0.10 0.03 -0.02 -0.04 6.97 7.05 2ysoA12 GLN 24 HE22 0.06 0.04 0.00 -0.04 7.69 7.75 2ysoA12 TYR 25 H 0.19 0.18 0.18 -0.55 8.29 8.28 2ysoA12 TYR 25 HA -0.09 0.23 0.66 -0.75 4.56 4.60 2ysoA12 TYR 25 HB2 -0.04 0.12 0.09 -0.04 3.06 3.18 2ysoA12 TYR 25 HB3 -0.04 -0.03 0.16 -0.04 2.98 3.03 2ysoA12 TYR 25 HD2 -0.47 0.02 -0.09 -0.04 7.15 6.57 2ysoA12 TYR 25 HE2 -0.25 0.05 -0.03 -0.04 6.85 6.58 2ysoA12 VAL 26 H 0.14 0.14 0.11 -0.55 8.24 8.09 2ysoA12 VAL 26 HA -0.02 0.11 0.36 -0.75 4.13 3.83 2ysoA12 VAL 26 HB 0.04 -0.01 0.04 -0.04 2.12 2.15 2ysoA12 VAL 26 HG13 0.01 0.02 0.01 -0.04 0.97 0.98 2ysoA12 VAL 26 HG23 0.09 0.02 0.07 -0.04 0.95 1.09 2ysoA12 SER 27 H -0.01 -0.03 -0.86 -0.55 8.46 7.01 2ysoA12 SER 27 HA -0.01 0.16 0.47 -0.75 4.49 4.36 2ysoA12 SER 27 HB2 0.20 0.07 0.04 -0.04 3.95 4.22 2ysoA12 SER 27 HB3 0.10 -0.04 -0.01 -0.04 3.93 3.94 2ysoA12 LEU 28 H -0.30 0.32 -0.26 -0.55 8.37 7.58 2ysoA12 LEU 28 HA -1.19 0.10 0.60 -0.75 4.35 3.11 2ysoA12 LEU 28 HB2 -0.49 0.04 0.05 -0.04 1.64 1.19 2ysoA12 LEU 28 HB3 -0.50 0.10 0.22 -0.04 1.64 1.41 2ysoA12 LEU 28 HG -0.34 -0.01 -0.39 -0.04 1.64 0.85 2ysoA12 LEU 28 HD13 -0.33 -0.01 -0.15 -0.04 0.93 0.39 2ysoA12 LEU 28 HD23 -0.21 0.02 -0.13 -0.04 0.89 0.53 2ysoA12 ILE 29 H -0.53 0.52 0.09 -0.55 8.25 7.78 2ysoA12 ILE 29 HA -0.26 0.04 0.30 -0.75 4.18 3.51 2ysoA12 ILE 29 HB -0.50 0.01 0.06 -0.04 1.89 1.42 2ysoA12 ILE 29 HG12 -0.08 0.04 -0.10 -0.04 1.49 1.31 2ysoA12 ILE 29 HG13 -0.12 -0.00 0.04 -0.04 1.21 1.09 2ysoA12 ILE 29 HG23 -0.11 -0.01 -0.09 -0.04 0.93 0.69 2ysoA12 ILE 29 HD13 0.05 0.00 -0.03 -0.04 0.88 0.86 2ysoA12 GLU 30 H -0.17 0.17 -0.68 -0.55 8.60 7.36 2ysoA12 GLU 30 HA -0.07 0.09 0.45 -0.75 4.29 4.00 2ysoA12 GLU 30 HB2 -0.06 0.07 0.08 -0.04 2.09 2.14 2ysoA12 GLU 30 HB3 -0.06 0.04 0.05 -0.04 1.99 1.98 2ysoA12 GLU 30 HG2 -0.02 -0.01 -0.02 -0.04 2.34 2.25 2ysoA12 GLU 30 HG3 -0.04 -0.00 -0.21 -0.04 2.34 2.05 2ysoA12 HIS 31 H -0.12 0.28 -0.13 -0.55 8.41 7.90 2ysoA12 HIS 31 HA -0.11 0.03 0.39 -0.75 4.63 4.18 2ysoA12 HIS 31 HB2 -0.04 0.02 0.15 -0.04 3.26 3.35 2ysoA12 HIS 31 HB3 -0.53 0.08 0.25 -0.04 3.20 2.96 2ysoA12 HIS 31 HD2 -0.05 -0.01 -0.24 -0.04 6.97 6.62 2ysoA12 HIS 31 HE1 0.08 0.04 -0.08 -0.04 7.75 7.75 2ysoA12 GLN 32 H -0.08 0.59 -0.33 -0.55 8.47 8.11 2ysoA12 GLN 32 HA 0.07 -0.06 0.36 -0.75 4.36 3.97 2ysoA12 GLN 32 HB2 -0.05 0.21 0.02 -0.04 2.15 2.28 2ysoA12 GLN 32 HB3 0.03 -0.04 0.03 -0.04 2.02 2.00 2ysoA12 GLN 32 HG2 -0.02 0.13 -0.07 -0.04 2.40 2.40 2ysoA12 GLN 32 HG3 -0.06 -0.02 -0.09 -0.04 2.39 2.17 2ysoA12 GLN 32 HE21 -0.00 0.10 -0.05 -0.04 6.97 6.98 2ysoA12 GLN 32 HE22 0.09 -0.33 0.16 -0.04 7.69 7.56 2ysoA12 VAL 33 H -0.10 0.36 -0.46 -0.55 8.24 7.48 2ysoA12 VAL 33 HA -0.04 -0.02 0.40 -0.75 4.13 3.71 2ysoA12 VAL 33 HB -0.07 0.17 0.18 -0.04 2.12 2.36 2ysoA12 VAL 33 HG13 -0.04 -0.02 -0.10 -0.04 0.97 0.77 2ysoA12 VAL 33 HG23 -0.05 -0.04 0.08 -0.04 0.95 0.91 2ysoA12 LEU 34 H -0.18 0.27 -0.12 -0.55 8.37 7.79 2ysoA12 LEU 34 HA -0.10 0.01 0.35 -0.75 4.35 3.86 2ysoA12 LEU 34 HB2 -0.44 0.15 0.18 -0.04 1.64 1.49 2ysoA12 LEU 34 HB3 -0.20 -0.03 -0.01 -0.04 1.64 1.36 2ysoA12 LEU 34 HG -0.13 0.03 0.06 -0.04 1.64 1.56 2ysoA12 LEU 34 HD13 -0.10 -0.04 0.03 -0.04 0.93 0.78 2ysoA12 LEU 34 HD23 -0.06 -0.00 0.01 -0.04 0.89 0.80 2ysoA12 HIS 35 H -0.43 0.17 -0.23 -0.55 8.41 7.38 2ysoA12 HIS 35 HA -0.07 -0.06 0.32 -0.75 4.63 4.06 2ysoA12 HIS 35 HB2 -0.08 0.22 0.13 -0.04 3.26 3.50 2ysoA12 HIS 35 HB3 -0.04 -0.05 0.01 -0.04 3.20 3.07 2ysoA12 HIS 35 HD2 -0.07 -0.02 0.08 -0.04 6.97 6.92 2ysoA12 HIS 35 HE1 0.05 0.01 -0.15 -0.04 7.75 7.62 2ysoA12 MET 36 H 0.04 0.20 -0.27 -0.55 8.47 7.89 2ysoA12 MET 36 HA 0.02 0.08 0.84 -0.75 4.52 4.71 2ysoA12 MET 36 HB2 0.00 -0.09 0.20 -0.04 2.15 2.22 2ysoA12 MET 36 HB3 0.02 -0.08 0.06 -0.04 2.03 1.98 2ysoA12 MET 36 HG2 0.00 0.23 0.10 -0.04 2.63 2.92 2ysoA12 MET 36 HG3 -0.00 -0.02 -0.10 -0.04 2.56 2.40 2ysoA12 MET 36 HE3 -0.01 -0.02 -0.04 -0.04 2.10 1.99 2ysoA12 GLY 37 H -0.00 0.11 0.20 -0.55 8.43 8.19 2ysoA12 GLY 37 HA2 -0.01 0.14 0.53 -0.51 4.01 4.16 2ysoA12 GLY 37 HA3 -0.01 0.03 0.35 -0.51 4.01 3.88 2ysoA12 GLN 38 H -0.01 0.30 0.21 -0.55 8.47 8.42 2ysoA12 GLN 38 HA -0.00 0.08 0.53 -0.75 4.36 4.21 2ysoA12 GLN 38 HB2 -0.00 -0.02 0.07 -0.04 2.15 2.16 2ysoA12 GLN 38 HB3 -0.00 0.16 -0.11 -0.04 2.02 2.02 2ysoA12 GLN 38 HG2 -0.01 0.00 -0.20 -0.04 2.40 2.16 2ysoA12 GLN 38 HG3 -0.01 -0.00 -0.19 -0.04 2.39 2.15 2ysoA12 GLN 38 HE21 -0.01 0.02 -0.09 -0.04 6.97 6.84 2ysoA12 GLN 38 HE22 -0.01 -0.02 -0.07 -0.04 7.69 7.55 2ysoA12 LYS 39 H -0.00 0.20 0.17 -0.55 8.42 8.23 2ysoA12 LYS 39 HA -0.00 0.20 0.99 -0.75 4.32 4.75 2ysoA12 LYS 39 HB2 -0.00 0.03 -0.05 -0.04 1.87 1.81 2ysoA12 LYS 39 HB3 -0.00 -0.03 0.10 -0.04 1.79 1.82 2ysoA12 LYS 39 HG2 -0.00 -0.04 -0.21 -0.04 1.46 1.17 2ysoA12 LYS 39 HG3 -0.00 0.05 0.01 -0.04 1.46 1.47 2ysoA12 LYS 39 HD2 -0.00 0.01 -0.04 -0.04 1.69 1.63 2ysoA12 LYS 39 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.63 2ysoA12 LYS 39 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 2ysoA12 LYS 39 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.90 2ysoA12 ASN 40 H -0.00 0.33 0.16 -0.55 8.53 8.48 2ysoA12 ASN 40 HA -0.00 0.12 0.61 -0.75 4.76 4.73 2ysoA12 ASN 40 HB2 -0.00 0.04 -0.35 -0.04 2.88 2.53 2ysoA12 ASN 40 HB3 -0.00 0.00 -0.10 -0.04 2.79 2.65 2ysoA12 ASN 40 HD21 -0.00 0.02 -0.03 -0.04 7.03 6.97 2ysoA12 ASN 40 HD22 -0.00 0.01 0.02 -0.04 7.74 7.73 2ysoA12 SER 41 H -0.00 0.11 0.13 -0.55 8.46 8.16 2ysoA12 SER 41 HA -0.00 0.07 0.42 -0.75 4.49 4.23 2ysoA12 SER 41 HB2 -0.00 -0.09 0.14 -0.04 3.95 3.96 2ysoA12 SER 41 HB3 -0.00 0.12 -0.01 -0.04 3.93 4.00 2ysoA12 GLY 42 H -0.00 -0.09 -0.14 -0.55 8.43 7.65 2ysoA12 GLY 42 HA2 -0.00 -0.03 0.32 -0.51 4.01 3.79 2ysoA12 GLY 42 HA3 -0.00 0.14 0.33 -0.51 4.01 3.97 2ysoA12 PRO 43 HA -0.00 0.01 0.40 -0.51 4.44 4.34 2ysoA12 PRO 43 HB2 -0.00 0.17 0.01 -0.04 2.28 2.41 2ysoA12 PRO 43 HB3 -0.00 -0.03 0.09 -0.04 2.02 2.04 2ysoA12 PRO 43 HG2 -0.00 0.07 0.01 -0.04 2.03 2.07 2ysoA12 PRO 43 HG3 -0.00 0.02 0.05 -0.04 2.03 2.05 2ysoA12 PRO 43 HD2 -0.00 0.10 0.18 -0.04 3.68 3.91 2ysoA12 PRO 43 HD3 -0.00 0.06 0.14 -0.04 3.65 3.80 2ysoA12 SER 44 H -0.00 0.03 0.10 -0.55 8.46 8.05 2ysoA12 SER 44 HA -0.00 0.16 0.51 -0.75 4.49 4.41 2ysoA12 SER 44 HB2 -0.00 -0.01 0.08 -0.04 3.95 3.98 2ysoA12 SER 44 HB3 -0.00 -0.03 0.11 -0.04 3.93 3.97 2ysoA12 SER 45 H -0.00 0.08 0.11 -0.55 8.46 8.11 2ysoA12 SER 45 HA -0.00 -0.02 0.34 -0.75 4.49 4.06 2ysoA12 SER 45 HB2 -0.00 -0.02 0.16 -0.04 3.95 4.05 2ysoA12 SER 45 HB3 -0.00 0.01 -0.01 -0.04 3.93 3.89 2ysoA12 GLY 46 H -0.00 0.07 0.11 -0.55 8.43 8.06 2ysoA12 GLY 46 HA2 -0.00 0.04 0.18 -0.51 4.01 3.71 2ysoA12 GLY 46 HA3 -0.00 0.14 0.28 -0.51 4.01 3.92