============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 14 0.900 3.849 2.430 2.893 -99.200 -91.000 HIS 15 0.900 0.700 -3.782 6.231 -99.200 -91.000 PHE 21 1.000 6.353 -3.034 -11.731 -99.200 -91.000 TYR 23 0.840 10.469 -0.197 -16.808 -99.200 -91.000 HIS 37 0.900 13.788 11.354 -0.337 -99.200 -91.000 HIS 39 0.900 10.043 2.537 -4.298 -99.200 -91.000 HIS 42 0.900 13.662 4.536 -7.583 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2didA8 GLY 1 HA2 -0.00 -0.02 0.18 -0.51 4.01 3.66 2didA8 GLY 1 HA3 -0.00 -0.06 0.14 -0.51 4.01 3.58 2didA8 SER 2 H 0.00 0.09 0.12 -0.55 8.46 8.12 2didA8 SER 2 HA 0.00 0.19 0.90 -0.75 4.49 4.84 2didA8 SER 2 HB2 0.00 -0.00 0.02 -0.04 3.95 3.93 2didA8 SER 2 HB3 0.00 -0.06 0.15 -0.04 3.93 3.98 2didA8 SER 3 H 0.00 0.03 0.18 -0.55 8.46 8.13 2didA8 SER 3 HA 0.00 0.23 0.93 -0.75 4.49 4.90 2didA8 SER 3 HB2 0.00 -0.03 0.01 -0.04 3.95 3.89 2didA8 SER 3 HB3 0.00 0.00 0.01 -0.04 3.93 3.90 2didA8 GLY 4 H 0.00 0.09 0.08 -0.55 8.43 8.06 2didA8 GLY 4 HA2 0.00 -0.07 0.35 -0.51 4.01 3.79 2didA8 GLY 4 HA3 0.00 0.27 0.85 -0.51 4.01 4.63 2didA8 SER 5 H 0.00 0.10 0.14 -0.55 8.46 8.16 2didA8 SER 5 HA 0.01 0.24 0.89 -0.75 4.49 4.88 2didA8 SER 5 HB2 0.01 -0.03 0.01 -0.04 3.95 3.90 2didA8 SER 5 HB3 0.01 0.06 0.07 -0.04 3.93 4.03 2didA8 SER 6 H 0.01 0.18 0.12 -0.55 8.46 8.23 2didA8 SER 6 HA 0.01 0.14 0.91 -0.75 4.49 4.79 2didA8 SER 6 HB2 0.02 0.01 -0.01 -0.04 3.95 3.92 2didA8 SER 6 HB3 0.02 0.24 0.08 -0.04 3.93 4.23 2didA8 GLY 7 H 0.01 0.14 0.14 -0.55 8.43 8.17 2didA8 GLY 7 HA2 0.01 0.05 0.34 -0.51 4.01 3.89 2didA8 GLY 7 HA3 0.01 -0.01 0.34 -0.51 4.01 3.83 2didA8 GLU 8 H 0.01 -0.01 -0.20 -0.55 8.60 7.86 2didA8 GLU 8 HA 0.01 0.22 0.86 -0.75 4.29 4.63 2didA8 GLU 8 HB2 0.02 -0.01 -0.00 -0.04 2.09 2.05 2didA8 GLU 8 HB3 0.02 -0.04 0.16 -0.04 1.99 2.08 2didA8 GLU 8 HG2 0.01 -0.07 -0.20 -0.04 2.34 2.03 2didA8 GLU 8 HG3 0.01 -0.00 -0.01 -0.04 2.34 2.30 2didA8 SER 9 H 0.02 0.11 0.17 -0.55 8.46 8.21 2didA8 SER 9 HA 0.02 0.25 0.85 -0.75 4.49 4.86 2didA8 SER 9 HB2 0.02 -0.02 0.09 -0.04 3.95 4.01 2didA8 SER 9 HB3 0.02 -0.00 0.08 -0.04 3.93 3.99 2didA8 LEU 10 H 0.03 0.32 0.13 -0.55 8.37 8.30 2didA8 LEU 10 HA 0.04 0.17 0.31 -0.75 4.35 4.12 2didA8 LEU 10 HB2 0.09 0.07 -0.19 -0.04 1.64 1.56 2didA8 LEU 10 HB3 0.10 -0.17 -0.38 -0.04 1.64 1.16 2didA8 LEU 10 HG 0.04 -0.06 -1.10 -0.04 1.64 0.49 2didA8 LEU 10 HD13 0.06 0.02 -0.18 -0.04 0.93 0.79 2didA8 LEU 10 HD23 0.05 -0.04 -0.29 -0.04 0.89 0.57 2didA8 CYS 11 H 0.03 0.15 0.17 -0.55 8.50 8.30 2didA8 CYS 11 HA 0.00 0.27 0.48 -0.75 4.58 4.58 2didA8 CYS 11 HB2 0.04 0.11 0.18 -0.04 2.97 3.26 2didA8 CYS 11 HB3 0.06 -0.45 0.25 -0.04 2.97 2.79 2didA8 PRO 12 HA -0.05 0.17 0.38 -0.51 4.44 4.43 2didA8 PRO 12 HB2 -0.03 0.07 0.09 -0.04 2.28 2.36 2didA8 PRO 12 HB3 -0.00 0.08 0.15 -0.04 2.02 2.20 2didA8 PRO 12 HG2 -0.03 0.01 0.02 -0.04 2.03 2.00 2didA8 PRO 12 HG3 -0.01 0.10 0.10 -0.04 2.03 2.18 2didA8 PRO 12 HD2 -0.01 0.00 0.25 -0.04 3.68 3.88 2didA8 PRO 12 HD3 -0.00 0.26 0.26 -0.04 3.65 4.13 2didA8 GLN 13 H -0.19 -0.28 -0.67 -0.55 8.47 6.78 2didA8 GLN 13 HA -0.26 0.32 0.90 -0.75 4.36 4.56 2didA8 GLN 13 HB2 -0.18 -0.15 0.02 -0.04 2.15 1.80 2didA8 GLN 13 HB3 -0.38 0.05 -0.04 -0.04 2.02 1.62 2didA8 GLN 13 HG2 -0.10 0.14 -0.10 -0.04 2.40 2.30 2didA8 GLN 13 HG3 -0.07 -0.05 -0.20 -0.04 2.39 2.03 2didA8 GLN 13 HE21 -0.09 0.04 -0.02 -0.04 6.97 6.86 2didA8 GLN 13 HE22 -0.04 0.01 -0.03 -0.04 7.69 7.59 2didA8 HIS 14 H -0.13 -0.23 0.01 -0.55 8.41 7.52 2didA8 HIS 14 HA -0.04 0.31 0.83 -0.75 4.63 4.98 2didA8 HIS 14 HB2 -0.04 -0.18 0.07 -0.04 3.26 3.07 2didA8 HIS 14 HB3 -0.00 0.06 0.03 -0.04 3.20 3.25 2didA8 HIS 14 HD2 -0.05 -0.08 0.01 -0.04 6.97 6.81 2didA8 HIS 14 HE1 0.01 0.08 -0.14 -0.04 7.75 7.66 2didA8 HIS 15 H -0.19 -0.02 0.14 -0.55 8.41 7.79 2didA8 HIS 15 HA 0.04 0.11 0.21 -0.75 4.63 4.23 2didA8 HIS 15 HB2 0.03 0.20 0.19 -0.04 3.26 3.64 2didA8 HIS 15 HB3 0.02 -0.03 0.09 -0.04 3.20 3.24 2didA8 HIS 15 HD2 0.01 -0.01 -0.13 -0.04 6.97 6.79 2didA8 HIS 15 HE1 -0.02 0.03 -0.18 -0.04 7.75 7.54 2didA8 GLU 16 H 0.07 -0.15 0.05 -0.55 8.60 8.02 2didA8 GLU 16 HA 0.06 0.31 0.95 -0.75 4.29 4.86 2didA8 GLU 16 HB2 0.01 -0.21 0.02 -0.04 2.09 1.88 2didA8 GLU 16 HB3 0.02 0.06 0.04 -0.04 1.99 2.07 2didA8 GLU 16 HG2 0.11 0.15 -0.54 -0.04 2.34 2.01 2didA8 GLU 16 HG3 0.04 -0.10 -0.07 -0.04 2.34 2.17 2didA8 ALA 17 H 0.03 0.18 0.15 -0.55 8.40 8.21 2didA8 ALA 17 HA 0.02 0.37 0.46 -0.75 4.34 4.44 2didA8 ALA 17 HB3 0.02 0.01 0.12 -0.04 1.41 1.51 2didA8 LEU 18 H 0.02 0.20 -0.00 -0.55 8.37 8.05 2didA8 LEU 18 HA 0.01 -0.06 0.58 -0.75 4.35 4.13 2didA8 LEU 18 HB2 0.02 -0.01 0.05 -0.04 1.64 1.66 2didA8 LEU 18 HB3 0.03 0.12 -0.03 -0.04 1.64 1.71 2didA8 LEU 18 HG 0.02 -0.06 -0.23 -0.04 1.64 1.33 2didA8 LEU 18 HD13 0.02 0.04 -0.23 -0.04 0.93 0.72 2didA8 LEU 18 HD23 0.00 -0.03 -0.33 -0.04 0.89 0.49 2didA8 SER 19 H 0.01 -0.00 0.41 -0.55 8.46 8.33 2didA8 SER 19 HA 0.02 0.19 0.98 -0.75 4.49 4.93 2didA8 SER 19 HB2 0.01 0.07 -0.07 -0.04 3.95 3.92 2didA8 SER 19 HB3 0.01 -0.03 0.06 -0.04 3.93 3.93 2didA8 LEU 20 H 0.01 -0.04 0.28 -0.55 8.37 8.08 2didA8 LEU 20 HA 0.06 0.20 0.83 -0.75 4.35 4.68 2didA8 LEU 20 HB2 -0.01 -0.04 -0.15 -0.04 1.64 1.39 2didA8 LEU 20 HB3 0.02 0.01 -0.07 -0.04 1.64 1.56 2didA8 LEU 20 HG 0.01 -0.12 -0.13 -0.04 1.64 1.36 2didA8 LEU 20 HD13 -0.01 0.00 -0.13 -0.04 0.93 0.76 2didA8 LEU 20 HD23 0.03 0.03 -0.18 -0.04 0.89 0.72 2didA8 PHE 21 H 0.14 0.42 0.17 -0.55 8.34 8.51 2didA8 PHE 21 HA -0.04 -0.07 0.88 -0.75 4.62 4.64 2didA8 PHE 21 HB2 -0.02 -0.01 -0.11 -0.04 3.15 2.97 2didA8 PHE 21 HB3 0.00 0.11 -0.01 -0.04 3.06 3.12 2didA8 PHE 21 HD2 0.00 -0.15 -0.33 -0.04 7.28 6.76 2didA8 PHE 21 HE2 -0.09 -0.05 -0.26 -0.04 7.38 6.94 2didA8 PHE 21 HZ -0.13 0.00 -0.11 -0.04 7.32 7.04 2didA8 CYS 22 H -0.51 0.26 0.12 -0.55 8.50 7.83 2didA8 CYS 22 HA -0.10 0.04 0.48 -0.75 4.58 4.26 2didA8 CYS 22 HB2 -0.29 0.03 -0.02 -0.04 2.97 2.65 2didA8 CYS 22 HB3 -0.34 -0.04 -0.01 -0.04 2.97 2.53 2didA8 TYR 23 H 0.08 0.43 0.24 -0.55 8.29 8.50 2didA8 TYR 23 HA 0.14 0.19 0.64 -0.75 4.56 4.77 2didA8 TYR 23 HB2 0.07 0.25 0.26 -0.04 3.06 3.61 2didA8 TYR 23 HB3 0.01 -0.20 0.27 -0.04 2.98 3.02 2didA8 TYR 23 HD2 0.08 -0.00 -0.08 -0.04 7.15 7.11 2didA8 TYR 23 HE2 0.04 0.00 -0.03 -0.04 6.85 6.82 2didA8 GLU 24 H 0.08 0.05 0.16 -0.55 8.60 8.34 2didA8 GLU 24 HA 0.02 0.12 0.36 -0.75 4.29 4.04 2didA8 GLU 24 HB2 -0.12 -0.09 0.19 -0.04 2.09 2.02 2didA8 GLU 24 HB3 -0.42 -0.01 0.03 -0.04 1.99 1.54 2didA8 GLU 24 HG2 -0.16 0.03 -0.00 -0.04 2.34 2.16 2didA8 GLU 24 HG3 -0.08 0.06 0.02 -0.04 2.34 2.30 2didA8 ASP 25 H -0.19 -0.08 -0.38 -0.55 8.40 7.20 2didA8 ASP 25 HA -0.10 0.14 0.42 -0.75 4.63 4.33 2didA8 ASP 25 HB2 -0.15 -0.09 -0.13 -0.04 2.71 2.31 2didA8 ASP 25 HB3 -0.03 0.05 -0.04 -0.04 2.70 2.64 2didA8 GLN 26 H -0.27 -0.04 -0.70 -0.55 8.47 6.91 2didA8 GLN 26 HA -0.15 0.10 0.37 -0.75 4.36 3.92 2didA8 GLN 26 HB2 -0.07 0.18 -0.25 -0.04 2.15 1.97 2didA8 GLN 26 HB3 0.02 -0.10 0.25 -0.04 2.02 2.15 2didA8 GLN 26 HG2 -0.15 0.26 -0.08 -0.04 2.40 2.39 2didA8 GLN 26 HG3 -0.08 -0.09 -0.02 -0.04 2.39 2.16 2didA8 GLN 26 HE21 -0.24 0.37 0.32 -0.04 6.97 7.38 2didA8 GLN 26 HE22 -0.26 -0.11 0.06 -0.04 7.69 7.34 2didA8 GLU 27 H -0.71 0.12 -0.09 -0.55 8.60 7.37 2didA8 GLU 27 HA -0.02 0.21 0.76 -0.75 4.29 4.49 2didA8 GLU 27 HB2 -0.17 -0.10 -0.15 -0.04 2.09 1.63 2didA8 GLU 27 HB3 -0.07 -0.07 0.11 -0.04 1.99 1.92 2didA8 GLU 27 HG2 -0.04 0.21 -0.23 -0.04 2.34 2.23 2didA8 GLU 27 HG3 -0.09 0.15 -0.48 -0.04 2.34 1.87 2didA8 ALA 28 H -0.01 0.16 0.15 -0.55 8.40 8.16 2didA8 ALA 28 HA 0.10 0.17 0.86 -0.75 4.34 4.71 2didA8 ALA 28 HB3 0.08 0.02 0.07 -0.04 1.41 1.53 2didA8 VAL 29 H -0.02 0.66 0.25 -0.55 8.24 8.57 2didA8 VAL 29 HA -0.10 0.14 0.85 -0.75 4.13 4.27 2didA8 VAL 29 HB -0.20 -0.05 0.04 -0.04 2.12 1.87 2didA8 VAL 29 HG13 -0.57 0.04 -0.25 -0.04 0.97 0.15 2didA8 VAL 29 HG23 -0.11 -0.01 -0.32 -0.04 0.95 0.47 2didA8 CYS 30 H -0.09 0.10 0.15 -0.55 8.50 8.11 2didA8 CYS 30 HA -0.04 0.21 0.97 -0.75 4.58 4.97 2didA8 CYS 30 HB2 -0.05 0.04 0.09 -0.04 2.97 3.00 2didA8 CYS 30 HB3 -0.03 0.05 0.01 -0.04 2.97 2.96 2didA8 LEU 31 H -0.05 0.24 0.13 -0.55 8.37 8.15 2didA8 LEU 31 HA -0.04 0.13 0.40 -0.75 4.35 4.09 2didA8 LEU 31 HB2 -0.02 0.09 0.13 -0.04 1.64 1.80 2didA8 LEU 31 HB3 -0.04 -0.06 0.20 -0.04 1.64 1.70 2didA8 LEU 31 HG -0.04 0.02 -0.29 -0.04 1.64 1.29 2didA8 LEU 31 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.85 2didA8 LEU 31 HD23 -0.01 0.03 0.00 -0.04 0.89 0.87 2didA8 ILE 32 H -0.13 0.11 -0.01 -0.55 8.25 7.67 2didA8 ILE 32 HA -0.08 0.11 0.29 -0.75 4.18 3.75 2didA8 ILE 32 HB -0.59 -0.11 0.01 -0.04 1.89 1.16 2didA8 ILE 32 HG12 -0.02 0.09 0.02 -0.04 1.49 1.54 2didA8 ILE 32 HG13 -0.07 -0.09 0.08 -0.04 1.21 1.09 2didA8 ILE 32 HG23 -0.03 0.03 -0.10 -0.04 0.93 0.78 2didA8 ILE 32 HD13 0.03 0.01 0.00 -0.04 0.88 0.88 2didA8 CYS 33 H -0.34 -0.09 -0.55 -0.55 8.50 6.97 2didA8 CYS 33 HA -0.02 0.03 0.28 -0.75 4.58 4.11 2didA8 CYS 33 HB2 -0.12 0.04 0.14 -0.04 2.97 2.98 2didA8 CYS 33 HB3 -0.04 0.09 -0.05 -0.04 2.97 2.93 2didA8 ALA 34 H -0.05 0.40 -0.08 -0.55 8.40 8.12 2didA8 ALA 34 HA 0.04 0.03 0.29 -0.75 4.34 3.95 2didA8 ALA 34 HB3 -0.00 0.02 0.10 -0.04 1.41 1.48 2didA8 ILE 35 H -0.01 0.25 -0.04 -0.55 8.25 7.90 2didA8 ILE 35 HA 0.01 0.01 0.35 -0.75 4.18 3.79 2didA8 ILE 35 HB 0.01 -0.03 0.02 -0.04 1.89 1.85 2didA8 ILE 35 HG12 -0.03 0.02 0.05 -0.04 1.49 1.49 2didA8 ILE 35 HG13 -0.00 0.15 -0.04 -0.04 1.21 1.27 2didA8 ILE 35 HG23 -0.00 -0.03 0.01 -0.04 0.93 0.87 2didA8 ILE 35 HD13 -0.01 -0.04 -0.05 -0.04 0.88 0.73 2didA8 SER 36 H 0.01 0.46 -0.48 -0.55 8.46 7.91 2didA8 SER 36 HA 0.05 -0.03 0.36 -0.75 4.49 4.11 2didA8 SER 36 HB2 0.04 0.11 0.04 -0.04 3.95 4.09 2didA8 SER 36 HB3 0.07 0.04 0.11 -0.04 3.93 4.10 2didA8 HIS 37 H 0.12 0.11 0.11 -0.55 8.41 8.21 2didA8 HIS 37 HA -0.04 0.18 0.65 -0.75 4.63 4.67 2didA8 HIS 37 HB2 -0.02 0.04 0.13 -0.04 3.26 3.37 2didA8 HIS 37 HB3 -0.02 -0.01 0.17 -0.04 3.20 3.29 2didA8 HIS 37 HD2 -0.03 -0.00 0.08 -0.04 6.97 6.97 2didA8 HIS 37 HE1 -0.04 -0.01 0.02 -0.04 7.75 7.68 2didA8 THR 38 H -0.03 0.32 -0.79 -0.55 8.28 7.24 2didA8 THR 38 HA -0.28 0.23 0.91 -0.75 4.39 4.50 2didA8 THR 38 HB 0.04 0.02 -0.02 -0.04 4.32 4.32 2didA8 THR 38 HG23 -0.31 -0.00 -0.06 -0.04 1.22 0.80 2didA8 HIS 39 H 0.01 0.33 -0.03 -0.55 8.41 8.18 2didA8 HIS 39 HA -0.20 0.18 0.75 -0.75 4.63 4.60 2didA8 HIS 39 HB2 0.00 0.06 -0.08 -0.04 3.26 3.20 2didA8 HIS 39 HB3 0.08 -0.08 0.05 -0.04 3.20 3.21 2didA8 HIS 39 HD2 0.01 -0.01 -0.19 -0.04 6.97 6.74 2didA8 HIS 39 HE1 0.01 0.03 -0.11 -0.04 7.75 7.63 2didA8 ARG 40 H -0.16 0.07 -0.26 -0.55 8.46 7.56 2didA8 ARG 40 HA 0.02 0.22 0.63 -0.75 4.34 4.45 2didA8 ARG 40 HB2 0.04 0.23 0.15 -0.04 1.90 2.27 2didA8 ARG 40 HB3 -0.01 -0.14 0.11 -0.04 1.80 1.72 2didA8 ARG 40 HG2 0.06 -0.05 -0.01 -0.04 1.67 1.63 2didA8 ARG 40 HG3 0.02 -0.04 -0.10 -0.04 1.67 1.51 2didA8 ARG 40 HD2 0.03 0.08 0.04 -0.04 3.22 3.32 2didA8 ARG 40 HD3 0.05 0.14 0.02 -0.04 3.22 3.39 2didA8 ALA 41 H -0.15 0.09 -0.05 -0.55 8.40 7.74 2didA8 ALA 41 HA 0.00 0.17 0.51 -0.75 4.34 4.27 2didA8 ALA 41 HB3 -0.05 0.01 0.12 -0.04 1.41 1.45 2didA8 HIS 42 H 0.06 0.54 -0.98 -0.55 8.41 7.49 2didA8 HIS 42 HA 0.02 0.20 0.83 -0.75 4.63 4.93 2didA8 HIS 42 HB2 0.07 0.12 -0.22 -0.04 3.26 3.19 2didA8 HIS 42 HB3 0.06 -0.19 -0.03 -0.04 3.20 3.00 2didA8 HIS 42 HD2 0.00 0.26 -0.02 -0.04 6.97 7.17 2didA8 HIS 42 HE1 -0.12 0.05 -0.03 -0.04 7.75 7.61 2didA8 THR 43 H 0.10 0.03 0.11 -0.55 8.28 7.97 2didA8 THR 43 HA 0.05 0.28 0.81 -0.75 4.39 4.78 2didA8 THR 43 HB 0.08 -0.20 0.30 -0.04 4.32 4.46 2didA8 THR 43 HG23 -0.09 0.05 -0.04 -0.04 1.22 1.09 2didA8 VAL 44 H 0.07 0.40 0.02 -0.55 8.24 8.19 2didA8 VAL 44 HA 0.07 0.05 0.70 -0.75 4.13 4.20 2didA8 VAL 44 HB 0.05 0.08 0.09 -0.04 2.12 2.29 2didA8 VAL 44 HG13 0.02 -0.02 -0.29 -0.04 0.97 0.64 2didA8 VAL 44 HG23 0.05 -0.02 -0.12 -0.04 0.95 0.82 2didA8 VAL 45 H 0.18 0.76 0.35 -0.55 8.24 8.98 2didA8 VAL 45 HA 0.08 0.21 0.97 -0.75 4.13 4.63 2didA8 VAL 45 HB 0.10 0.08 0.05 -0.04 2.12 2.30 2didA8 VAL 45 HG13 0.13 0.02 -0.15 -0.04 0.97 0.92 2didA8 VAL 45 HG23 0.30 0.07 -0.01 -0.04 0.95 1.27 2didA8 PRO 46 HA 0.05 -0.04 0.52 -0.51 4.44 4.45 2didA8 PRO 46 HB2 0.02 0.16 -0.04 -0.04 2.28 2.38 2didA8 PRO 46 HB3 0.02 -0.05 0.08 -0.04 2.02 2.04 2didA8 PRO 46 HG2 0.02 0.07 0.12 -0.04 2.03 2.20 2didA8 PRO 46 HG3 0.02 0.03 0.09 -0.04 2.03 2.13 2didA8 PRO 46 HD2 0.04 0.10 0.24 -0.04 3.68 4.02 2didA8 PRO 46 HD3 0.04 0.15 0.20 -0.04 3.65 3.99 2didA8 LEU 47 H 0.04 0.59 0.42 -0.55 8.37 8.87 2didA8 LEU 47 HA -0.01 0.12 0.66 -0.75 4.35 4.36 2didA8 LEU 47 HB2 0.02 0.04 0.19 -0.04 1.64 1.85 2didA8 LEU 47 HB3 -0.01 -0.04 -0.03 -0.04 1.64 1.52 2didA8 LEU 47 HG 0.11 -0.02 -0.30 -0.04 1.64 1.40 2didA8 LEU 47 HD13 0.09 0.02 -0.25 -0.04 0.93 0.75 2didA8 LEU 47 HD23 -0.15 0.00 -0.13 -0.04 0.89 0.58 2didA8 SER 48 H 0.01 0.10 0.22 -0.55 8.46 8.24 2didA8 SER 48 HA -0.00 0.01 0.39 -0.75 4.49 4.14 2didA8 SER 48 HB2 0.01 -0.01 0.21 -0.04 3.95 4.11 2didA8 SER 48 HB3 0.01 -0.00 0.01 -0.04 3.93 3.90 2didA8 GLY 49 H -0.00 0.09 0.15 -0.55 8.43 8.12 2didA8 GLY 49 HA2 -0.00 0.02 0.38 -0.51 4.01 3.90 2didA8 GLY 49 HA3 -0.00 0.20 0.73 -0.51 4.01 4.42 2didA8 PRO 50 HA -0.00 0.12 0.42 -0.51 4.44 4.47 2didA8 PRO 50 HB2 -0.00 0.07 0.05 -0.04 2.28 2.36 2didA8 PRO 50 HB3 -0.00 0.04 0.12 -0.04 2.02 2.13 2didA8 PRO 50 HG2 -0.00 -0.06 0.01 -0.04 2.03 1.94 2didA8 PRO 50 HG3 -0.00 0.07 0.07 -0.04 2.03 2.13 2didA8 PRO 50 HD2 -0.00 0.10 0.23 -0.04 3.68 3.98 2didA8 PRO 50 HD3 -0.00 0.14 0.17 -0.04 3.65 3.92 2didA8 SER 51 H -0.01 -0.01 -0.83 -0.55 8.46 7.06 2didA8 SER 51 HA -0.01 0.04 0.18 -0.75 4.49 3.95 2didA8 SER 51 HB2 -0.01 0.01 -0.25 -0.04 3.95 3.67 2didA8 SER 51 HB3 -0.01 0.20 0.36 -0.04 3.93 4.44 2didA8 SER 52 H -0.00 -0.07 -0.07 -0.55 8.46 7.76 2didA8 SER 52 HA -0.00 0.26 0.84 -0.75 4.49 4.84 2didA8 SER 52 HB2 -0.00 -0.09 0.04 -0.04 3.95 3.86 2didA8 SER 52 HB3 -0.00 0.03 -0.08 -0.04 3.93 3.84 2didA8 GLY 53 H -0.00 0.01 0.02 -0.55 8.43 7.92 2didA8 GLY 53 HA2 -0.00 0.25 0.49 -0.51 4.01 4.24 2didA8 GLY 53 HA3 -0.00 0.06 0.13 -0.51 4.01 3.69