============================================================================= 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 -7.437 -4.834 -5.987 -99.200 -91.000 PHE 22 1.000 -2.482 -2.101 1.402 -99.200 -91.000 PHE 23 1.000 -7.536 -7.230 6.040 -99.200 -91.000 TYR 25 0.840 -9.685 -0.159 -5.513 -99.200 -91.000 HIS 31 0.900 1.015 1.162 0.697 -99.200 -91.000 HIS 35 0.900 5.485 1.983 -1.314 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ysoA4 GLY 1 HA2 0.00 -0.03 0.16 -0.51 4.01 3.63 2ysoA4 GLY 1 HA3 0.00 -0.10 0.18 -0.51 4.01 3.59 2ysoA4 SER 2 H 0.00 0.06 0.06 -0.55 8.46 8.03 2ysoA4 SER 2 HA 0.00 0.01 0.37 -0.75 4.49 4.11 2ysoA4 SER 2 HB2 0.00 -0.01 0.04 -0.04 3.95 3.95 2ysoA4 SER 2 HB3 0.00 0.04 -0.05 -0.04 3.93 3.88 2ysoA4 SER 3 H 0.00 0.09 0.13 -0.55 8.46 8.13 2ysoA4 SER 3 HA 0.00 0.12 0.56 -0.75 4.49 4.41 2ysoA4 SER 3 HB2 0.00 0.01 0.14 -0.04 3.95 4.06 2ysoA4 SER 3 HB3 0.00 -0.02 0.23 -0.04 3.93 4.09 2ysoA4 GLY 4 H 0.00 0.27 0.03 -0.55 8.43 8.18 2ysoA4 GLY 4 HA2 0.00 0.10 0.55 -0.51 4.01 4.16 2ysoA4 GLY 4 HA3 0.00 -0.00 0.27 -0.51 4.01 3.76 2ysoA4 SER 5 H 0.00 0.27 0.12 -0.55 8.46 8.31 2ysoA4 SER 5 HA 0.00 0.09 0.56 -0.75 4.49 4.39 2ysoA4 SER 5 HB2 0.01 -0.06 -0.17 -0.04 3.95 3.69 2ysoA4 SER 5 HB3 0.01 0.02 -0.06 -0.04 3.93 3.86 2ysoA4 SER 6 H 0.01 0.27 0.18 -0.55 8.46 8.38 2ysoA4 SER 6 HA 0.01 0.12 0.62 -0.75 4.49 4.49 2ysoA4 SER 6 HB2 0.01 -0.08 0.12 -0.04 3.95 3.95 2ysoA4 SER 6 HB3 0.01 0.10 -0.25 -0.04 3.93 3.75 2ysoA4 GLY 7 H 0.01 0.08 0.08 -0.55 8.43 8.05 2ysoA4 GLY 7 HA2 0.01 -0.01 0.36 -0.51 4.01 3.87 2ysoA4 GLY 7 HA3 0.01 0.24 0.94 -0.51 4.01 4.70 2ysoA4 SER 8 H 0.02 0.05 0.14 -0.55 8.46 8.12 2ysoA4 SER 8 HA 0.03 0.00 0.34 -0.75 4.49 4.11 2ysoA4 SER 8 HB2 0.02 -0.02 0.10 -0.04 3.95 4.02 2ysoA4 SER 8 HB3 0.04 0.06 -0.04 -0.04 3.93 3.94 2ysoA4 ARG 9 H 0.04 0.11 0.17 -0.55 8.46 8.23 2ysoA4 ARG 9 HA 0.00 0.11 0.97 -0.75 4.34 4.66 2ysoA4 ARG 9 HB2 0.02 -0.01 0.16 -0.04 1.90 2.02 2ysoA4 ARG 9 HB3 -0.02 -0.10 0.01 -0.04 1.80 1.65 2ysoA4 ARG 9 HG2 0.00 -0.03 -0.01 -0.04 1.67 1.59 2ysoA4 ARG 9 HG3 0.01 0.27 -0.11 -0.04 1.67 1.81 2ysoA4 ARG 9 HD2 0.01 -0.05 -0.08 -0.04 3.22 3.06 2ysoA4 ARG 9 HD3 0.01 0.02 -0.07 -0.04 3.22 3.14 2ysoA4 GLU 10 H -0.02 0.12 0.16 -0.55 8.60 8.32 2ysoA4 GLU 10 HA -0.05 0.19 0.70 -0.75 4.29 4.38 2ysoA4 GLU 10 HB2 -0.01 -0.05 0.14 -0.04 2.09 2.12 2ysoA4 GLU 10 HB3 -0.01 0.03 -0.03 -0.04 1.99 1.94 2ysoA4 GLU 10 HG2 0.04 0.03 -0.10 -0.04 2.34 2.27 2ysoA4 GLU 10 HG3 0.02 0.02 -0.08 -0.04 2.34 2.26 2ysoA4 LYS 11 H -0.04 0.01 0.12 -0.55 8.42 7.95 2ysoA4 LYS 11 HA -0.04 0.04 0.36 -0.75 4.32 3.92 2ysoA4 LYS 11 HB2 -0.03 -0.06 0.11 -0.04 1.87 1.86 2ysoA4 LYS 11 HB3 -0.01 0.04 -0.00 -0.04 1.79 1.78 2ysoA4 LYS 11 HG2 -0.02 -0.06 0.12 -0.04 1.46 1.47 2ysoA4 LYS 11 HG3 -0.01 0.03 0.06 -0.04 1.46 1.50 2ysoA4 LYS 11 HD2 -0.00 0.01 0.03 -0.04 1.69 1.69 2ysoA4 LYS 11 HD3 -0.01 0.03 0.07 -0.04 1.68 1.73 2ysoA4 LYS 11 HE2 -0.00 0.01 0.02 -0.04 2.99 2.97 2ysoA4 LYS 11 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.94 2ysoA4 SER 12 H -0.09 -0.01 -0.36 -0.55 8.46 7.46 2ysoA4 SER 12 HA -0.06 0.25 0.89 -0.75 4.49 4.81 2ysoA4 SER 12 HB2 -0.01 -0.05 -0.10 -0.04 3.95 3.76 2ysoA4 SER 12 HB3 0.03 0.04 0.06 -0.04 3.93 4.01 2ysoA4 HIS 13 H 0.10 0.25 0.16 -0.55 8.41 8.38 2ysoA4 HIS 13 HA 0.08 0.23 0.97 -0.75 4.63 5.16 2ysoA4 HIS 13 HB2 0.13 0.00 0.06 -0.04 3.26 3.41 2ysoA4 HIS 13 HB3 0.08 -0.04 -0.01 -0.04 3.20 3.19 2ysoA4 HIS 13 HD2 0.31 -0.04 -0.11 -0.04 6.97 7.08 2ysoA4 HIS 13 HE1 0.14 -0.05 0.02 -0.04 7.75 7.82 2ysoA4 GLN 14 H 0.18 0.26 0.18 -0.55 8.47 8.55 2ysoA4 GLN 14 HA 0.16 0.18 1.00 -0.75 4.36 4.94 2ysoA4 GLN 14 HB2 0.05 -0.01 -0.23 -0.04 2.15 1.91 2ysoA4 GLN 14 HB3 0.06 -0.00 -0.08 -0.04 2.02 1.96 2ysoA4 GLN 14 HG2 0.04 0.15 -0.11 -0.04 2.40 2.43 2ysoA4 GLN 14 HG3 -0.02 -0.06 -0.45 -0.04 2.39 1.82 2ysoA4 GLN 14 HE21 0.03 0.00 -0.21 -0.04 6.97 6.75 2ysoA4 GLN 14 HE22 0.01 0.01 -0.13 -0.04 7.69 7.54 2ysoA4 CYS 15 H 0.15 0.69 0.33 -0.55 8.50 9.11 2ysoA4 CYS 15 HA 0.14 0.17 0.87 -0.75 4.58 5.01 2ysoA4 CYS 15 HB2 0.44 0.09 0.05 -0.04 2.97 3.51 2ysoA4 CYS 15 HB3 0.30 -0.06 0.18 -0.04 2.97 3.34 2ysoA4 ARG 16 H 0.05 0.11 0.20 -0.55 8.46 8.27 2ysoA4 ARG 16 HA 0.02 0.25 0.76 -0.75 4.34 4.63 2ysoA4 ARG 16 HB2 0.02 0.02 0.01 -0.04 1.90 1.91 2ysoA4 ARG 16 HB3 -0.01 -0.00 0.03 -0.04 1.80 1.78 2ysoA4 ARG 16 HG2 -0.01 0.04 -0.10 -0.04 1.67 1.56 2ysoA4 ARG 16 HG3 0.01 0.04 -0.01 -0.04 1.67 1.66 2ysoA4 ARG 16 HD2 0.00 0.03 -0.04 -0.04 3.22 3.17 2ysoA4 ARG 16 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 2ysoA4 GLU 17 H -0.05 -0.03 0.11 -0.55 8.60 8.09 2ysoA4 GLU 17 HA -0.17 0.11 0.34 -0.75 4.29 3.81 2ysoA4 GLU 17 HB2 -0.72 -0.13 0.09 -0.04 2.09 1.29 2ysoA4 GLU 17 HB3 -1.18 0.11 0.00 -0.04 1.99 0.88 2ysoA4 GLU 17 HG2 -0.17 -0.12 0.13 -0.04 2.34 2.13 2ysoA4 GLU 17 HG3 -0.39 0.05 0.05 -0.04 2.34 2.02 2ysoA4 CYS 18 H 0.12 -0.17 -0.34 -0.55 8.50 7.56 2ysoA4 CYS 18 HA 0.08 0.26 0.84 -0.75 4.58 5.01 2ysoA4 CYS 18 HB2 0.13 0.06 -0.12 -0.04 2.97 3.00 2ysoA4 CYS 18 HB3 0.38 0.04 -0.07 -0.04 2.97 3.27 2ysoA4 GLY 19 H 0.10 -0.23 -0.23 -0.55 8.43 7.52 2ysoA4 GLY 19 HA2 0.02 0.27 0.36 -0.51 4.01 4.16 2ysoA4 GLY 19 HA3 0.01 0.22 0.84 -0.51 4.01 4.56 2ysoA4 GLU 20 H 0.01 0.07 0.22 -0.55 8.60 8.34 2ysoA4 GLU 20 HA -0.16 0.21 0.80 -0.75 4.29 4.39 2ysoA4 GLU 20 HB2 -0.27 -0.12 -0.05 -0.04 2.09 1.61 2ysoA4 GLU 20 HB3 -0.53 0.09 -0.02 -0.04 1.99 1.49 2ysoA4 GLU 20 HG2 -0.17 0.05 0.05 -0.04 2.34 2.23 2ysoA4 GLU 20 HG3 -0.10 0.06 -0.47 -0.04 2.34 1.79 2ysoA4 ILE 21 H -0.31 0.19 0.18 -0.55 8.25 7.76 2ysoA4 ILE 21 HA -0.10 0.17 1.07 -0.75 4.18 4.57 2ysoA4 ILE 21 HB -0.19 -0.02 0.07 -0.04 1.89 1.70 2ysoA4 ILE 21 HG12 -0.02 0.02 -0.11 -0.04 1.49 1.34 2ysoA4 ILE 21 HG13 -0.08 -0.09 -0.17 -0.04 1.21 0.82 2ysoA4 ILE 21 HG23 -0.05 0.09 0.00 -0.04 0.93 0.93 2ysoA4 ILE 21 HD13 -0.03 0.01 -0.06 -0.04 0.88 0.75 2ysoA4 PHE 22 H 0.10 0.51 0.32 -0.55 8.34 8.72 2ysoA4 PHE 22 HA -0.38 0.17 0.94 -0.75 4.62 4.59 2ysoA4 PHE 22 HB2 -0.03 0.09 -0.03 -0.04 3.15 3.14 2ysoA4 PHE 22 HB3 -0.08 -0.16 0.02 -0.04 3.06 2.80 2ysoA4 PHE 22 HD2 -0.09 -0.01 -0.10 -0.04 7.28 7.04 2ysoA4 PHE 22 HE2 -0.17 -0.03 -0.05 -0.04 7.38 7.09 2ysoA4 PHE 22 HZ -1.26 -0.03 -0.07 -0.04 7.32 5.92 2ysoA4 PHE 23 H -0.03 0.04 0.17 -0.55 8.34 7.98 2ysoA4 PHE 23 HA 0.09 0.21 0.78 -0.75 4.62 4.94 2ysoA4 PHE 23 HB2 0.07 -0.10 0.17 -0.04 3.15 3.25 2ysoA4 PHE 23 HB3 0.06 0.04 0.05 -0.04 3.06 3.16 2ysoA4 PHE 23 HD2 0.03 0.01 0.00 -0.04 7.28 7.29 2ysoA4 PHE 23 HE2 -0.00 0.02 -0.02 -0.04 7.38 7.33 2ysoA4 PHE 23 HZ -0.02 0.02 -0.02 -0.04 7.32 7.26 2ysoA4 GLN 24 H 0.25 -0.04 0.13 -0.55 8.47 8.27 2ysoA4 GLN 24 HA 0.19 0.29 0.76 -0.75 4.36 4.84 2ysoA4 GLN 24 HB2 0.13 -0.06 0.09 -0.04 2.15 2.26 2ysoA4 GLN 24 HB3 0.12 -0.15 0.19 -0.04 2.02 2.14 2ysoA4 GLN 24 HG2 0.18 -0.02 -0.03 -0.04 2.40 2.48 2ysoA4 GLN 24 HG3 0.11 0.04 0.04 -0.04 2.39 2.54 2ysoA4 GLN 24 HE21 0.07 0.01 0.01 -0.04 6.97 7.01 2ysoA4 GLN 24 HE22 0.06 0.05 0.01 -0.04 7.69 7.77 2ysoA4 TYR 25 H 0.21 0.16 0.19 -0.55 8.29 8.29 2ysoA4 TYR 25 HA 0.01 0.25 0.67 -0.75 4.56 4.73 2ysoA4 TYR 25 HB2 0.05 0.09 0.12 -0.04 3.06 3.28 2ysoA4 TYR 25 HB3 0.00 -0.01 0.10 -0.04 2.98 3.03 2ysoA4 TYR 25 HD2 0.01 0.03 -0.04 -0.04 7.15 7.10 2ysoA4 TYR 25 HE2 -0.39 0.05 -0.01 -0.04 6.85 6.46 2ysoA4 VAL 26 H 0.11 0.12 0.12 -0.55 8.24 8.05 2ysoA4 VAL 26 HA -0.04 0.12 0.38 -0.75 4.13 3.83 2ysoA4 VAL 26 HB 0.03 -0.02 0.06 -0.04 2.12 2.15 2ysoA4 VAL 26 HG13 -0.00 0.02 -0.02 -0.04 0.97 0.92 2ysoA4 VAL 26 HG23 0.06 0.02 0.08 -0.04 0.95 1.07 2ysoA4 SER 27 H -0.01 0.02 -0.50 -0.55 8.46 7.42 2ysoA4 SER 27 HA -0.06 0.12 0.32 -0.75 4.49 4.12 2ysoA4 SER 27 HB2 0.08 -0.06 0.03 -0.04 3.95 3.96 2ysoA4 SER 27 HB3 0.05 0.09 -0.10 -0.04 3.93 3.92 2ysoA4 LEU 28 H -0.32 0.38 -0.70 -0.55 8.37 7.19 2ysoA4 LEU 28 HA -0.95 0.13 0.69 -0.75 4.35 3.47 2ysoA4 LEU 28 HB2 -0.47 0.03 0.01 -0.04 1.64 1.17 2ysoA4 LEU 28 HB3 -0.57 0.16 0.24 -0.04 1.64 1.43 2ysoA4 LEU 28 HG -0.36 -0.00 -0.28 -0.04 1.64 0.95 2ysoA4 LEU 28 HD13 -0.18 -0.01 -0.11 -0.04 0.93 0.59 2ysoA4 LEU 28 HD23 -0.43 0.01 -0.03 -0.04 0.89 0.39 2ysoA4 ILE 29 H -0.44 0.41 0.14 -0.55 8.25 7.81 2ysoA4 ILE 29 HA -0.22 0.04 0.33 -0.75 4.18 3.58 2ysoA4 ILE 29 HB -0.31 0.00 0.11 -0.04 1.89 1.65 2ysoA4 ILE 29 HG12 -0.08 0.03 -0.02 -0.04 1.49 1.38 2ysoA4 ILE 29 HG13 -0.12 -0.00 0.08 -0.04 1.21 1.13 2ysoA4 ILE 29 HG23 -0.10 -0.00 -0.04 -0.04 0.93 0.75 2ysoA4 ILE 29 HD13 -0.02 -0.00 -0.00 -0.04 0.88 0.81 2ysoA4 GLU 30 H -0.17 0.25 -0.67 -0.55 8.60 7.47 2ysoA4 GLU 30 HA -0.08 0.11 0.57 -0.75 4.29 4.14 2ysoA4 GLU 30 HB2 -0.07 0.05 0.05 -0.04 2.09 2.08 2ysoA4 GLU 30 HB3 -0.04 -0.02 -0.04 -0.04 1.99 1.85 2ysoA4 GLU 30 HG2 -0.06 -0.06 -0.00 -0.04 2.34 2.18 2ysoA4 GLU 30 HG3 -0.03 -0.07 -0.04 -0.04 2.34 2.15 2ysoA4 HIS 31 H -0.13 0.19 -0.24 -0.55 8.41 7.68 2ysoA4 HIS 31 HA -0.09 0.01 0.39 -0.75 4.63 4.19 2ysoA4 HIS 31 HB2 -0.10 0.02 0.18 -0.04 3.26 3.33 2ysoA4 HIS 31 HB3 -0.50 0.08 0.33 -0.04 3.20 3.07 2ysoA4 HIS 31 HD2 -0.00 -0.03 -0.06 -0.04 6.97 6.84 2ysoA4 HIS 31 HE1 -0.18 0.02 -0.07 -0.04 7.75 7.48 2ysoA4 GLN 32 H -0.20 0.63 -0.18 -0.55 8.47 8.17 2ysoA4 GLN 32 HA -0.27 -0.07 0.30 -0.75 4.36 3.56 2ysoA4 GLN 32 HB2 -0.13 0.17 -0.01 -0.04 2.15 2.14 2ysoA4 GLN 32 HB3 -0.09 -0.01 -0.03 -0.04 2.02 1.84 2ysoA4 GLN 32 HG2 -0.07 -0.09 0.01 -0.04 2.40 2.22 2ysoA4 GLN 32 HG3 -0.14 0.10 -0.07 -0.04 2.39 2.24 2ysoA4 GLN 32 HE21 -0.06 -0.02 -0.01 -0.04 6.97 6.85 2ysoA4 GLN 32 HE22 -0.07 0.00 -0.01 -0.04 7.69 7.57 2ysoA4 VAL 33 H -0.13 0.27 -0.53 -0.55 8.24 7.30 2ysoA4 VAL 33 HA -0.07 -0.02 0.34 -0.75 4.13 3.63 2ysoA4 VAL 33 HB -0.07 0.13 0.14 -0.04 2.12 2.27 2ysoA4 VAL 33 HG13 -0.04 -0.01 -0.09 -0.04 0.97 0.78 2ysoA4 VAL 33 HG23 -0.06 -0.04 0.12 -0.04 0.95 0.93 2ysoA4 LEU 34 H -0.15 0.29 -0.15 -0.55 8.37 7.81 2ysoA4 LEU 34 HA -0.08 -0.01 0.30 -0.75 4.35 3.81 2ysoA4 LEU 34 HB2 -0.30 0.19 0.17 -0.04 1.64 1.66 2ysoA4 LEU 34 HB3 -0.17 -0.05 -0.04 -0.04 1.64 1.34 2ysoA4 LEU 34 HG -0.05 0.01 0.08 -0.04 1.64 1.64 2ysoA4 LEU 34 HD13 0.07 -0.03 0.02 -0.04 0.93 0.95 2ysoA4 LEU 34 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.82 2ysoA4 HIS 35 H -0.33 0.18 -0.21 -0.55 8.41 7.51 2ysoA4 HIS 35 HA -0.05 -0.03 0.34 -0.75 4.63 4.14 2ysoA4 HIS 35 HB2 -0.15 0.17 0.17 -0.04 3.26 3.41 2ysoA4 HIS 35 HB3 -0.06 -0.06 -0.01 -0.04 3.20 3.03 2ysoA4 HIS 35 HD2 -0.27 -0.03 -0.02 -0.04 6.97 6.61 2ysoA4 HIS 35 HE1 0.08 0.06 -0.17 -0.04 7.75 7.67 2ysoA4 MET 36 H 0.00 0.38 -0.09 -0.55 8.47 8.21 2ysoA4 MET 36 HA 0.00 -0.15 0.42 -0.75 4.52 4.04 2ysoA4 MET 36 HB2 -0.02 -0.12 0.10 -0.04 2.15 2.06 2ysoA4 MET 36 HB3 -0.03 0.14 0.23 -0.04 2.03 2.33 2ysoA4 MET 36 HG2 -0.02 -0.11 0.01 -0.04 2.63 2.47 2ysoA4 MET 36 HG3 -0.02 0.10 -0.18 -0.04 2.56 2.41 2ysoA4 MET 36 HE3 -0.01 -0.02 0.03 -0.04 2.10 2.05 2ysoA4 GLY 37 H 0.00 -0.01 0.28 -0.55 8.43 8.16 2ysoA4 GLY 37 HA2 -0.00 0.22 0.67 -0.51 4.01 4.38 2ysoA4 GLY 37 HA3 0.00 -0.04 0.37 -0.51 4.01 3.84 2ysoA4 GLN 38 H -0.00 0.15 0.09 -0.55 8.47 8.16 2ysoA4 GLN 38 HA -0.01 0.18 0.74 -0.75 4.36 4.52 2ysoA4 GLN 38 HB2 -0.00 -0.02 0.21 -0.04 2.15 2.30 2ysoA4 GLN 38 HB3 -0.00 -0.02 0.11 -0.04 2.02 2.07 2ysoA4 GLN 38 HG2 -0.01 -0.02 0.02 -0.04 2.40 2.35 2ysoA4 GLN 38 HG3 -0.01 0.01 -0.01 -0.04 2.39 2.34 2ysoA4 GLN 38 HE21 -0.01 0.12 -0.03 -0.04 6.97 7.01 2ysoA4 GLN 38 HE22 -0.01 -0.04 0.00 -0.04 7.69 7.60 2ysoA4 LYS 39 H -0.00 0.37 -0.02 -0.55 8.42 8.21 2ysoA4 LYS 39 HA -0.00 0.14 0.93 -0.75 4.32 4.63 2ysoA4 LYS 39 HB2 -0.00 -0.03 -0.12 -0.04 1.87 1.68 2ysoA4 LYS 39 HB3 -0.00 0.00 0.04 -0.04 1.79 1.78 2ysoA4 LYS 39 HG2 -0.00 -0.01 0.02 -0.04 1.46 1.43 2ysoA4 LYS 39 HG3 -0.00 -0.03 -0.04 -0.04 1.46 1.34 2ysoA4 LYS 39 HD2 -0.00 0.05 -0.79 -0.04 1.69 0.90 2ysoA4 LYS 39 HD3 -0.00 0.03 -0.10 -0.04 1.68 1.56 2ysoA4 LYS 39 HE2 -0.00 -0.03 -0.06 -0.04 2.99 2.86 2ysoA4 LYS 39 HE3 -0.01 -0.03 -0.10 -0.04 2.99 2.81 2ysoA4 ASN 40 H -0.00 0.14 0.10 -0.55 8.53 8.22 2ysoA4 ASN 40 HA -0.00 0.01 0.44 -0.75 4.76 4.46 2ysoA4 ASN 40 HB2 -0.00 0.05 0.05 -0.04 2.88 2.94 2ysoA4 ASN 40 HB3 -0.00 -0.02 0.12 -0.04 2.79 2.85 2ysoA4 ASN 40 HD21 -0.00 0.06 -0.11 -0.04 7.03 6.93 2ysoA4 ASN 40 HD22 -0.00 -0.04 -0.08 -0.04 7.74 7.57 2ysoA4 SER 41 H -0.00 0.09 0.22 -0.55 8.46 8.22 2ysoA4 SER 41 HA -0.00 0.15 0.79 -0.75 4.49 4.67 2ysoA4 SER 41 HB2 -0.00 -0.09 0.14 -0.04 3.95 3.96 2ysoA4 SER 41 HB3 -0.01 0.05 0.06 -0.04 3.93 3.99 2ysoA4 GLY 42 H -0.00 0.05 0.12 -0.55 8.43 8.05 2ysoA4 GLY 42 HA2 -0.00 0.07 0.37 -0.51 4.01 3.94 2ysoA4 GLY 42 HA3 -0.00 0.02 0.33 -0.51 4.01 3.84 2ysoA4 PRO 43 HA -0.00 0.06 0.47 -0.51 4.44 4.46 2ysoA4 PRO 43 HB2 -0.00 0.04 -0.04 -0.04 2.28 2.24 2ysoA4 PRO 43 HB3 -0.00 0.03 0.11 -0.04 2.02 2.11 2ysoA4 PRO 43 HG2 -0.00 0.01 0.09 -0.04 2.03 2.09 2ysoA4 PRO 43 HG3 -0.00 0.03 0.08 -0.04 2.03 2.10 2ysoA4 PRO 43 HD2 -0.00 0.05 0.22 -0.04 3.68 3.91 2ysoA4 PRO 43 HD3 -0.00 0.14 0.19 -0.04 3.65 3.94 2ysoA4 SER 44 H -0.00 0.16 0.20 -0.55 8.46 8.26 2ysoA4 SER 44 HA -0.00 0.19 0.90 -0.75 4.49 4.83 2ysoA4 SER 44 HB2 -0.00 -0.00 0.02 -0.04 3.95 3.93 2ysoA4 SER 44 HB3 -0.00 -0.00 -0.08 -0.04 3.93 3.81 2ysoA4 SER 45 H -0.00 0.17 0.09 -0.55 8.46 8.17 2ysoA4 SER 45 HA -0.00 0.14 0.76 -0.75 4.49 4.64 2ysoA4 SER 45 HB2 -0.00 0.02 0.05 -0.04 3.95 3.97 2ysoA4 SER 45 HB3 -0.00 -0.01 0.19 -0.04 3.93 4.07 2ysoA4 GLY 46 H -0.00 0.35 0.06 -0.55 8.43 8.30 2ysoA4 GLY 46 HA2 -0.00 0.06 0.15 -0.51 4.01 3.71 2ysoA4 GLY 46 HA3 -0.00 0.15 0.33 -0.51 4.01 3.99