============================================================================= 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 -5.906 -4.435 -6.720 -99.200 -91.000 PHE 22 1.000 -2.203 -2.184 1.446 -99.200 -91.000 PHE 23 1.000 -7.650 -8.114 4.499 -99.200 -91.000 TYR 25 0.840 -8.053 0.216 -6.106 -99.200 -91.000 HIS 31 0.900 1.188 1.325 1.465 -99.200 -91.000 HIS 35 0.900 5.368 2.628 -1.079 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ysoA20 GLY 1 HA2 -0.00 -0.10 0.21 -0.51 4.01 3.61 2ysoA20 GLY 1 HA3 -0.00 -0.04 0.15 -0.51 4.01 3.61 2ysoA20 SER 2 H -0.00 0.15 0.03 -0.55 8.46 8.10 2ysoA20 SER 2 HA -0.00 0.02 0.51 -0.75 4.49 4.27 2ysoA20 SER 2 HB2 -0.00 0.00 0.03 -0.04 3.95 3.94 2ysoA20 SER 2 HB3 -0.00 0.21 -0.10 -0.04 3.93 4.00 2ysoA20 SER 3 H -0.00 0.18 0.15 -0.55 8.46 8.24 2ysoA20 SER 3 HA -0.00 0.21 0.89 -0.75 4.49 4.83 2ysoA20 SER 3 HB2 -0.00 -0.06 0.09 -0.04 3.95 3.94 2ysoA20 SER 3 HB3 -0.00 -0.00 -0.10 -0.04 3.93 3.78 2ysoA20 GLY 4 H -0.00 0.10 -0.03 -0.55 8.43 7.95 2ysoA20 GLY 4 HA2 0.00 0.17 0.64 -0.51 4.01 4.31 2ysoA20 GLY 4 HA3 -0.00 0.01 0.33 -0.51 4.01 3.84 2ysoA20 SER 5 H -0.00 0.24 0.07 -0.55 8.46 8.22 2ysoA20 SER 5 HA 0.00 0.14 0.94 -0.75 4.49 4.81 2ysoA20 SER 5 HB2 0.00 0.00 -0.12 -0.04 3.95 3.79 2ysoA20 SER 5 HB3 0.00 0.01 -0.00 -0.04 3.93 3.90 2ysoA20 SER 6 H 0.00 0.16 0.10 -0.55 8.46 8.17 2ysoA20 SER 6 HA -0.00 0.04 0.35 -0.75 4.49 4.13 2ysoA20 SER 6 HB2 0.00 0.03 0.01 -0.04 3.95 3.95 2ysoA20 SER 6 HB3 0.00 0.01 0.13 -0.04 3.93 4.03 2ysoA20 GLY 7 H 0.00 0.11 -0.05 -0.55 8.43 7.95 2ysoA20 GLY 7 HA2 0.00 0.23 0.70 -0.51 4.01 4.42 2ysoA20 GLY 7 HA3 0.00 0.01 0.22 -0.51 4.01 3.73 2ysoA20 SER 8 H 0.00 0.26 0.12 -0.55 8.46 8.30 2ysoA20 SER 8 HA 0.00 0.13 0.91 -0.75 4.49 4.79 2ysoA20 SER 8 HB2 0.00 0.01 0.02 -0.04 3.95 3.93 2ysoA20 SER 8 HB3 0.00 0.05 -0.10 -0.04 3.93 3.84 2ysoA20 ARG 9 H 0.00 0.15 0.15 -0.55 8.46 8.22 2ysoA20 ARG 9 HA 0.00 0.03 0.34 -0.75 4.34 3.95 2ysoA20 ARG 9 HB2 0.00 -0.06 -0.16 -0.04 1.90 1.64 2ysoA20 ARG 9 HB3 0.00 0.23 0.34 -0.04 1.80 2.33 2ysoA20 ARG 9 HG2 0.00 -0.01 0.18 -0.04 1.67 1.81 2ysoA20 ARG 9 HG3 0.00 -0.02 0.08 -0.04 1.67 1.69 2ysoA20 ARG 9 HD2 0.00 -0.01 0.04 -0.04 3.22 3.20 2ysoA20 ARG 9 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18 2ysoA20 GLU 10 H 0.00 0.11 -0.03 -0.55 8.60 8.14 2ysoA20 GLU 10 HA 0.01 0.20 0.81 -0.75 4.29 4.56 2ysoA20 GLU 10 HB2 0.03 0.03 -0.12 -0.04 2.09 1.98 2ysoA20 GLU 10 HB3 0.02 0.10 -0.11 -0.04 1.99 1.95 2ysoA20 GLU 10 HG2 0.01 -0.15 -0.63 -0.04 2.34 1.53 2ysoA20 GLU 10 HG3 0.01 0.02 -0.23 -0.04 2.34 2.10 2ysoA20 LYS 11 H 0.01 0.25 0.17 -0.55 8.42 8.30 2ysoA20 LYS 11 HA -0.02 0.13 0.82 -0.75 4.32 4.50 2ysoA20 LYS 11 HB2 -0.03 -0.04 -0.01 -0.04 1.87 1.74 2ysoA20 LYS 11 HB3 -0.12 0.10 -0.01 -0.04 1.79 1.72 2ysoA20 LYS 11 HG2 -0.02 0.08 -0.26 -0.04 1.46 1.22 2ysoA20 LYS 11 HG3 -0.03 -0.01 -0.07 -0.04 1.46 1.31 2ysoA20 LYS 11 HD2 -0.07 0.04 0.07 -0.04 1.69 1.70 2ysoA20 LYS 11 HD3 -0.03 0.01 0.15 -0.04 1.68 1.77 2ysoA20 LYS 11 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.96 2ysoA20 LYS 11 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.92 2ysoA20 SER 12 H -0.06 0.13 0.15 -0.55 8.46 8.13 2ysoA20 SER 12 HA 0.01 0.29 0.95 -0.75 4.49 4.99 2ysoA20 SER 12 HB2 0.00 -0.01 -0.01 -0.04 3.95 3.89 2ysoA20 SER 12 HB3 0.04 0.03 0.11 -0.04 3.93 4.06 2ysoA20 HIS 13 H 0.10 0.34 0.23 -0.55 8.41 8.54 2ysoA20 HIS 13 HA 0.06 0.19 0.88 -0.75 4.63 5.01 2ysoA20 HIS 13 HB2 0.06 0.02 0.04 -0.04 3.26 3.34 2ysoA20 HIS 13 HB3 0.03 -0.03 -0.00 -0.04 3.20 3.16 2ysoA20 HIS 13 HD2 0.31 -0.02 -0.15 -0.04 6.97 7.06 2ysoA20 HIS 13 HE1 0.13 0.01 -0.02 -0.04 7.75 7.83 2ysoA20 GLN 14 H 0.18 0.23 0.14 -0.55 8.47 8.47 2ysoA20 GLN 14 HA 0.11 0.31 1.04 -0.75 4.36 5.08 2ysoA20 GLN 14 HB2 0.05 -0.01 -0.20 -0.04 2.15 1.95 2ysoA20 GLN 14 HB3 0.06 -0.01 0.02 -0.04 2.02 2.05 2ysoA20 GLN 14 HG2 0.04 0.00 -0.29 -0.04 2.40 2.11 2ysoA20 GLN 14 HG3 0.01 0.01 -0.24 -0.04 2.39 2.12 2ysoA20 GLN 14 HE21 0.01 -0.02 -0.14 -0.04 6.97 6.77 2ysoA20 GLN 14 HE22 0.00 0.02 -0.09 -0.04 7.69 7.58 2ysoA20 CYS 15 H 0.19 0.78 0.33 -0.55 8.50 9.25 2ysoA20 CYS 15 HA 0.09 0.10 0.71 -0.75 4.58 4.72 2ysoA20 CYS 15 HB2 0.23 0.05 0.11 -0.04 2.97 3.32 2ysoA20 CYS 15 HB3 0.29 -0.07 0.26 -0.04 2.97 3.40 2ysoA20 ARG 16 H 0.04 0.22 0.23 -0.55 8.46 8.40 2ysoA20 ARG 16 HA 0.03 0.15 0.39 -0.75 4.34 4.15 2ysoA20 ARG 16 HB2 0.02 0.04 0.08 -0.04 1.90 2.00 2ysoA20 ARG 16 HB3 -0.00 -0.05 0.12 -0.04 1.80 1.83 2ysoA20 ARG 16 HG2 -0.01 0.07 -0.24 -0.04 1.67 1.45 2ysoA20 ARG 16 HG3 0.01 0.01 -0.02 -0.04 1.67 1.63 2ysoA20 ARG 16 HD2 -0.01 0.02 -0.05 -0.04 3.22 3.15 2ysoA20 ARG 16 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 2ysoA20 GLU 17 H -0.02 0.01 -0.03 -0.55 8.60 8.01 2ysoA20 GLU 17 HA -0.13 0.08 0.30 -0.75 4.29 3.78 2ysoA20 GLU 17 HB2 -0.27 -0.13 0.03 -0.04 2.09 1.67 2ysoA20 GLU 17 HB3 -0.92 0.12 -0.02 -0.04 1.99 1.12 2ysoA20 GLU 17 HG2 -0.13 -0.11 0.09 -0.04 2.34 2.14 2ysoA20 GLU 17 HG3 -0.41 0.05 0.03 -0.04 2.34 1.96 2ysoA20 CYS 18 H 0.13 -0.17 -0.49 -0.55 8.50 7.42 2ysoA20 CYS 18 HA 0.08 0.25 0.92 -0.75 4.58 5.07 2ysoA20 CYS 18 HB2 0.14 0.05 -0.09 -0.04 2.97 3.03 2ysoA20 CYS 18 HB3 0.32 0.05 -0.08 -0.04 2.97 3.22 2ysoA20 GLY 19 H 0.11 -0.07 0.04 -0.55 8.43 7.97 2ysoA20 GLY 19 HA2 0.03 0.06 0.36 -0.51 4.01 3.95 2ysoA20 GLY 19 HA3 0.02 0.20 0.95 -0.51 4.01 4.66 2ysoA20 GLU 20 H 0.06 0.19 0.31 -0.55 8.60 8.61 2ysoA20 GLU 20 HA -0.15 0.23 0.81 -0.75 4.29 4.42 2ysoA20 GLU 20 HB2 -0.15 0.08 -0.23 -0.04 2.09 1.75 2ysoA20 GLU 20 HB3 -0.29 -0.10 -0.03 -0.04 1.99 1.53 2ysoA20 GLU 20 HG2 -0.80 -0.02 -0.08 -0.04 2.34 1.41 2ysoA20 GLU 20 HG3 -0.62 -0.07 0.04 -0.04 2.34 1.66 2ysoA20 ILE 21 H -0.33 0.24 0.15 -0.55 8.25 7.76 2ysoA20 ILE 21 HA -0.02 0.30 1.19 -0.75 4.18 4.89 2ysoA20 ILE 21 HB -0.21 -0.02 0.15 -0.04 1.89 1.77 2ysoA20 ILE 21 HG12 -0.02 0.05 -0.10 -0.04 1.49 1.38 2ysoA20 ILE 21 HG13 -0.07 -0.10 -0.28 -0.04 1.21 0.72 2ysoA20 ILE 21 HG23 -0.10 0.02 -0.16 -0.04 0.93 0.64 2ysoA20 ILE 21 HD13 -0.04 0.01 -0.06 -0.04 0.88 0.75 2ysoA20 PHE 22 H 0.26 0.30 0.19 -0.55 8.34 8.53 2ysoA20 PHE 22 HA -0.37 0.15 0.90 -0.75 4.62 4.54 2ysoA20 PHE 22 HB2 -0.08 -0.00 0.08 -0.04 3.15 3.11 2ysoA20 PHE 22 HB3 -0.09 -0.02 0.05 -0.04 3.06 2.96 2ysoA20 PHE 22 HD2 -0.11 0.01 -0.09 -0.04 7.28 7.05 2ysoA20 PHE 22 HE2 -0.22 0.02 -0.07 -0.04 7.38 7.06 2ysoA20 PHE 22 HZ -1.13 0.05 -0.07 -0.04 7.32 6.12 2ysoA20 PHE 23 H -0.30 0.14 0.18 -0.55 8.34 7.82 2ysoA20 PHE 23 HA 0.07 0.12 0.50 -0.75 4.62 4.55 2ysoA20 PHE 23 HB2 0.06 -0.07 0.15 -0.04 3.15 3.24 2ysoA20 PHE 23 HB3 0.04 0.04 0.05 -0.04 3.06 3.16 2ysoA20 PHE 23 HD2 0.02 -0.01 0.03 -0.04 7.28 7.28 2ysoA20 PHE 23 HE2 -0.02 0.01 0.01 -0.04 7.38 7.34 2ysoA20 PHE 23 HZ -0.03 0.02 0.02 -0.04 7.32 7.29 2ysoA20 GLN 24 H 0.26 0.03 0.06 -0.55 8.47 8.27 2ysoA20 GLN 24 HA 0.18 0.24 0.79 -0.75 4.36 4.83 2ysoA20 GLN 24 HB2 0.15 -0.00 0.09 -0.04 2.15 2.35 2ysoA20 GLN 24 HB3 0.13 -0.09 0.01 -0.04 2.02 2.03 2ysoA20 GLN 24 HG2 0.12 0.09 -0.00 -0.04 2.40 2.57 2ysoA20 GLN 24 HG3 0.15 0.01 -0.02 -0.04 2.39 2.49 2ysoA20 GLN 24 HE21 0.06 0.02 -0.01 -0.04 6.97 7.01 2ysoA20 GLN 24 HE22 0.05 0.04 0.00 -0.04 7.69 7.74 2ysoA20 TYR 25 H 0.24 0.23 0.17 -0.55 8.29 8.38 2ysoA20 TYR 25 HA 0.04 0.13 0.48 -0.75 4.56 4.46 2ysoA20 TYR 25 HB2 0.09 0.11 0.15 -0.04 3.06 3.37 2ysoA20 TYR 25 HB3 0.03 -0.02 0.14 -0.04 2.98 3.09 2ysoA20 TYR 25 HD2 0.06 0.03 -0.10 -0.04 7.15 7.10 2ysoA20 TYR 25 HE2 -0.33 0.04 -0.03 -0.04 6.85 6.49 2ysoA20 VAL 26 H 0.18 0.16 0.05 -0.55 8.24 8.08 2ysoA20 VAL 26 HA 0.07 0.09 0.28 -0.75 4.13 3.82 2ysoA20 VAL 26 HB 0.06 -0.00 -0.05 -0.04 2.12 2.09 2ysoA20 VAL 26 HG13 0.03 0.03 0.01 -0.04 0.97 1.00 2ysoA20 VAL 26 HG23 0.09 0.01 0.07 -0.04 0.95 1.08 2ysoA20 SER 27 H 0.03 -0.05 -1.08 -0.55 8.46 6.82 2ysoA20 SER 27 HA 0.01 0.14 0.45 -0.75 4.49 4.33 2ysoA20 SER 27 HB2 0.11 -0.09 -0.00 -0.04 3.95 3.93 2ysoA20 SER 27 HB3 0.13 0.08 0.05 -0.04 3.93 4.15 2ysoA20 LEU 28 H -0.23 0.34 0.07 -0.55 8.37 8.00 2ysoA20 LEU 28 HA -1.34 0.04 0.44 -0.75 4.35 2.73 2ysoA20 LEU 28 HB2 -0.69 -0.01 0.11 -0.04 1.64 1.01 2ysoA20 LEU 28 HB3 -0.53 0.07 0.25 -0.04 1.64 1.39 2ysoA20 LEU 28 HG -0.50 0.04 -0.30 -0.04 1.64 0.84 2ysoA20 LEU 28 HD13 -0.51 -0.03 -0.05 -0.04 0.93 0.29 2ysoA20 LEU 28 HD23 -0.36 0.01 -0.07 -0.04 0.89 0.43 2ysoA20 ILE 29 H -0.51 0.45 -0.00 -0.55 8.25 7.64 2ysoA20 ILE 29 HA -0.27 0.00 0.30 -0.75 4.18 3.46 2ysoA20 ILE 29 HB -0.37 -0.04 0.00 -0.04 1.89 1.45 2ysoA20 ILE 29 HG12 -0.05 0.05 -0.12 -0.04 1.49 1.32 2ysoA20 ILE 29 HG13 -0.09 -0.02 0.03 -0.04 1.21 1.09 2ysoA20 ILE 29 HG23 -0.05 -0.00 -0.16 -0.04 0.93 0.67 2ysoA20 ILE 29 HD13 0.10 -0.00 -0.05 -0.04 0.88 0.89 2ysoA20 GLU 30 H -0.15 0.21 -0.75 -0.55 8.60 7.36 2ysoA20 GLU 30 HA -0.07 0.04 0.46 -0.75 4.29 3.96 2ysoA20 GLU 30 HB2 -0.05 0.18 0.20 -0.04 2.09 2.38 2ysoA20 GLU 30 HB3 -0.03 -0.04 -0.00 -0.04 1.99 1.88 2ysoA20 GLU 30 HG2 -0.01 -0.02 0.05 -0.04 2.34 2.32 2ysoA20 GLU 30 HG3 -0.02 -0.04 0.04 -0.04 2.34 2.29 2ysoA20 HIS 31 H -0.14 0.41 -0.06 -0.55 8.41 8.07 2ysoA20 HIS 31 HA -0.11 0.06 0.49 -0.75 4.63 4.32 2ysoA20 HIS 31 HB2 -0.08 -0.01 0.11 -0.04 3.26 3.24 2ysoA20 HIS 31 HB3 -0.55 0.05 0.31 -0.04 3.20 2.97 2ysoA20 HIS 31 HD2 -0.17 -0.07 -0.04 -0.04 6.97 6.64 2ysoA20 HIS 31 HE1 -0.06 0.06 -0.07 -0.04 7.75 7.63 2ysoA20 GLN 32 H -0.18 0.55 0.03 -0.55 8.47 8.33 2ysoA20 GLN 32 HA -0.19 -0.05 0.33 -0.75 4.36 3.70 2ysoA20 GLN 32 HB2 -0.03 -0.01 -0.02 -0.04 2.15 2.05 2ysoA20 GLN 32 HB3 -0.05 -0.09 0.05 -0.04 2.02 1.89 2ysoA20 GLN 32 HG2 -0.17 0.10 0.05 -0.04 2.40 2.33 2ysoA20 GLN 32 HG3 -0.11 0.11 0.00 -0.04 2.39 2.35 2ysoA20 GLN 32 HE21 -0.07 0.08 -0.01 -0.04 6.97 6.93 2ysoA20 GLN 32 HE22 -0.07 -0.04 -0.01 -0.04 7.69 7.52 2ysoA20 VAL 33 H -0.14 0.30 -0.54 -0.55 8.24 7.30 2ysoA20 VAL 33 HA -0.07 -0.05 0.30 -0.75 4.13 3.56 2ysoA20 VAL 33 HB -0.09 0.30 0.08 -0.04 2.12 2.37 2ysoA20 VAL 33 HG13 -0.05 -0.02 -0.02 -0.04 0.97 0.84 2ysoA20 VAL 33 HG23 -0.06 0.01 0.09 -0.04 0.95 0.96 2ysoA20 LEU 34 H -0.24 0.54 -0.39 -0.55 8.37 7.74 2ysoA20 LEU 34 HA -0.10 0.02 0.40 -0.75 4.35 3.91 2ysoA20 LEU 34 HB2 -0.43 0.02 0.16 -0.04 1.64 1.34 2ysoA20 LEU 34 HB3 -0.17 -0.05 0.01 -0.04 1.64 1.39 2ysoA20 LEU 34 HG -0.14 0.12 0.17 -0.04 1.64 1.75 2ysoA20 LEU 34 HD13 -0.06 -0.04 0.05 -0.04 0.93 0.84 2ysoA20 LEU 34 HD23 -0.06 -0.02 0.02 -0.04 0.89 0.79 2ysoA20 HIS 35 H -0.43 0.16 -0.05 -0.55 8.41 7.54 2ysoA20 HIS 35 HA -0.08 -0.02 0.28 -0.75 4.63 4.06 2ysoA20 HIS 35 HB2 -0.12 0.19 0.15 -0.04 3.26 3.45 2ysoA20 HIS 35 HB3 -0.06 -0.07 -0.04 -0.04 3.20 2.98 2ysoA20 HIS 35 HD2 -0.15 -0.08 0.05 -0.04 6.97 6.74 2ysoA20 HIS 35 HE1 0.07 0.05 -0.14 -0.04 7.75 7.69 2ysoA20 MET 36 H 0.01 0.19 -0.38 -0.55 8.47 7.75 2ysoA20 MET 36 HA 0.01 -0.17 0.33 -0.75 4.52 3.93 2ysoA20 MET 36 HB2 -0.02 0.34 0.16 -0.04 2.15 2.59 2ysoA20 MET 36 HB3 -0.01 -0.06 0.02 -0.04 2.03 1.94 2ysoA20 MET 36 HG2 -0.01 -0.09 0.02 -0.04 2.63 2.52 2ysoA20 MET 36 HG3 -0.02 0.03 0.01 -0.04 2.56 2.55 2ysoA20 MET 36 HE3 -0.02 0.02 0.04 -0.04 2.10 2.09 2ysoA20 GLY 37 H 0.00 -0.03 0.12 -0.55 8.43 7.98 2ysoA20 GLY 37 HA2 -0.01 0.14 0.65 -0.51 4.01 4.28 2ysoA20 GLY 37 HA3 0.00 0.04 0.43 -0.51 4.01 3.97 2ysoA20 GLN 38 H 0.00 0.28 0.18 -0.55 8.47 8.38 2ysoA20 GLN 38 HA -0.00 0.18 1.02 -0.75 4.36 4.80 2ysoA20 GLN 38 HB2 -0.00 0.06 0.01 -0.04 2.15 2.18 2ysoA20 GLN 38 HB3 -0.00 0.04 0.24 -0.04 2.02 2.25 2ysoA20 GLN 38 HG2 -0.00 0.03 0.02 -0.04 2.40 2.42 2ysoA20 GLN 38 HG3 -0.00 -0.16 -0.06 -0.04 2.39 2.13 2ysoA20 GLN 38 HE21 -0.00 -0.02 -0.08 -0.04 6.97 6.83 2ysoA20 GLN 38 HE22 -0.00 0.03 0.00 -0.04 7.69 7.68 2ysoA20 LYS 39 H -0.00 0.21 0.07 -0.55 8.42 8.15 2ysoA20 LYS 39 HA -0.00 0.17 0.51 -0.75 4.32 4.25 2ysoA20 LYS 39 HB2 -0.00 -0.01 0.14 -0.04 1.87 1.96 2ysoA20 LYS 39 HB3 -0.00 0.03 0.21 -0.04 1.79 1.98 2ysoA20 LYS 39 HG2 -0.01 -0.02 -0.09 -0.04 1.46 1.30 2ysoA20 LYS 39 HG3 -0.01 0.00 0.01 -0.04 1.46 1.42 2ysoA20 LYS 39 HD2 -0.01 0.04 -0.02 -0.04 1.69 1.67 2ysoA20 LYS 39 HD3 -0.01 0.01 -0.06 -0.04 1.68 1.58 2ysoA20 LYS 39 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.96 2ysoA20 LYS 39 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.93 2ysoA20 ASN 40 H -0.00 0.28 -0.79 -0.55 8.53 7.48 2ysoA20 ASN 40 HA -0.00 0.21 0.91 -0.75 4.76 5.13 2ysoA20 ASN 40 HB2 -0.00 -0.06 -0.13 -0.04 2.88 2.65 2ysoA20 ASN 40 HB3 -0.00 0.00 0.01 -0.04 2.79 2.76 2ysoA20 ASN 40 HD21 -0.00 0.01 -0.23 -0.04 7.03 6.77 2ysoA20 ASN 40 HD22 -0.00 -0.01 -0.03 -0.04 7.74 7.66 2ysoA20 SER 41 H 0.00 0.14 0.14 -0.55 8.46 8.20 2ysoA20 SER 41 HA 0.00 0.15 0.84 -0.75 4.49 4.73 2ysoA20 SER 41 HB2 0.00 -0.00 0.05 -0.04 3.95 3.96 2ysoA20 SER 41 HB3 0.00 0.04 -0.11 -0.04 3.93 3.82 2ysoA20 GLY 42 H 0.00 0.10 0.04 -0.55 8.43 8.03 2ysoA20 GLY 42 HA2 0.00 0.07 0.35 -0.51 4.01 3.92 2ysoA20 GLY 42 HA3 0.01 0.19 0.79 -0.51 4.01 4.49 2ysoA20 PRO 43 HA 0.00 0.04 0.49 -0.51 4.44 4.46 2ysoA20 PRO 43 HB2 0.00 0.08 -0.01 -0.04 2.28 2.31 2ysoA20 PRO 43 HB3 0.00 0.03 0.13 -0.04 2.02 2.13 2ysoA20 PRO 43 HG2 0.00 0.10 0.08 -0.04 2.03 2.17 2ysoA20 PRO 43 HG3 0.00 0.05 0.09 -0.04 2.03 2.13 2ysoA20 PRO 43 HD2 0.00 0.16 0.21 -0.04 3.68 4.01 2ysoA20 PRO 43 HD3 0.00 0.04 0.21 -0.04 3.65 3.86 2ysoA20 SER 44 H 0.01 0.13 0.18 -0.55 8.46 8.23 2ysoA20 SER 44 HA 0.01 0.03 0.32 -0.75 4.49 4.10 2ysoA20 SER 44 HB2 0.01 -0.07 -0.16 -0.04 3.95 3.69 2ysoA20 SER 44 HB3 0.01 0.23 0.10 -0.04 3.93 4.23 2ysoA20 SER 45 H 0.01 0.07 -0.17 -0.55 8.46 7.82 2ysoA20 SER 45 HA 0.02 0.08 0.21 -0.75 4.49 4.05 2ysoA20 SER 45 HB2 0.04 0.01 0.12 -0.04 3.95 4.08 2ysoA20 SER 45 HB3 0.02 -0.05 -0.03 -0.04 3.93 3.82 2ysoA20 GLY 46 H 0.02 0.22 -0.81 -0.55 8.43 7.30 2ysoA20 GLY 46 HA2 0.01 -0.03 0.08 -0.51 4.01 3.56 2ysoA20 GLY 46 HA3 0.02 0.11 0.32 -0.51 4.01 3.95