============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 10 0.900 -3.211 -6.475 8.724 -99.200 -91.000 PHE 12 1.000 -5.886 -9.080 7.132 -99.200 -91.000 PHE 17 1.000 -10.486 -7.977 4.307 -99.200 -91.000 HIS 20 0.900 -0.584 -17.403 11.721 -99.200 -91.000 PHE 24 1.000 4.947 -7.454 5.466 -99.200 -91.000 PHE 35 1.000 1.791 -13.988 5.245 -99.200 -91.000 TRP 47 1.040 2.015 -0.750 0.530 -99.200 -91.000 TRP6 47 1.020 3.847 -1.454 1.839 -99.200 -91.000 TYR 50 0.840 8.303 -6.625 -6.387 -99.200 -91.000 PHE 55 1.000 12.456 -5.508 -3.240 -99.200 -91.000 TYR 60 0.840 1.468 -10.547 -9.866 -99.200 -91.000 HIS 66 0.900 -13.207 -3.732 1.400 -99.200 -91.000 TYR 67 0.840 -7.336 -4.619 -3.450 -99.200 -91.000 PHE 81 1.000 0.695 -11.417 -2.091 -99.200 -91.000 PHE 86 1.000 4.688 3.739 1.391 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dadA5 GLY 1 HA2 0.01 -0.04 0.15 -0.51 4.01 3.62 2dadA5 GLY 1 HA3 0.01 -0.05 0.20 -0.51 4.01 3.66 2dadA5 SER 2 H 0.01 0.26 0.03 -0.55 8.46 8.21 2dadA5 SER 2 HA 0.02 0.03 0.84 -0.75 4.49 4.63 2dadA5 SER 2 HB2 0.02 0.04 -0.17 -0.04 3.95 3.80 2dadA5 SER 2 HB3 0.02 0.14 0.05 -0.04 3.93 4.11 2dadA5 SER 3 H 0.02 0.08 0.06 -0.55 8.46 8.07 2dadA5 SER 3 HA 0.02 0.19 0.60 -0.75 4.49 4.55 2dadA5 SER 3 HB2 0.01 0.00 0.04 -0.04 3.95 3.97 2dadA5 SER 3 HB3 0.01 -0.09 0.12 -0.04 3.93 3.93 2dadA5 GLY 4 H 0.02 -0.04 0.03 -0.55 8.43 7.89 2dadA5 GLY 4 HA2 0.03 0.09 0.31 -0.51 4.01 3.93 2dadA5 GLY 4 HA3 0.03 -0.10 0.38 -0.51 4.01 3.81 2dadA5 SER 5 H 0.05 0.02 0.06 -0.55 8.46 8.04 2dadA5 SER 5 HA 0.09 -0.05 0.32 -0.75 4.49 4.09 2dadA5 SER 5 HB2 0.06 0.10 0.24 -0.04 3.95 4.31 2dadA5 SER 5 HB3 0.05 -0.09 -0.30 -0.04 3.93 3.54 2dadA5 SER 6 H 0.07 -0.16 -0.20 -0.55 8.46 7.62 2dadA5 SER 6 HA 0.12 0.22 0.92 -0.75 4.49 4.99 2dadA5 SER 6 HB2 0.04 0.12 -0.08 -0.04 3.95 3.98 2dadA5 SER 6 HB3 0.02 -0.06 -0.03 -0.04 3.93 3.81 2dadA5 GLY 7 H 0.07 -0.26 0.12 -0.55 8.43 7.81 2dadA5 GLY 7 HA2 0.15 -0.07 0.49 -0.51 4.01 4.07 2dadA5 GLY 7 HA3 -0.67 0.15 0.59 -0.51 4.01 3.58 2dadA5 GLN 8 H 0.19 0.34 0.13 -0.55 8.47 8.58 2dadA5 GLN 8 HA 0.00 0.18 0.69 -0.75 4.36 4.48 2dadA5 GLN 8 HB2 -0.01 0.06 -0.19 -0.04 2.15 1.97 2dadA5 GLN 8 HB3 0.00 -0.04 0.03 -0.04 2.02 1.97 2dadA5 GLN 8 HG2 -0.02 -0.07 -0.10 -0.04 2.40 2.17 2dadA5 GLN 8 HG3 -0.08 0.05 -0.23 -0.04 2.39 2.09 2dadA5 GLN 8 HE21 -0.08 -0.01 -0.10 -0.04 6.97 6.74 2dadA5 GLN 8 HE22 -0.05 -0.10 -0.25 -0.04 7.69 7.25 2dadA5 ILE 9 H -0.48 0.48 0.27 -0.55 8.25 7.97 2dadA5 ILE 9 HA -0.44 0.37 1.11 -0.75 4.18 4.46 2dadA5 ILE 9 HB -3.28 -0.01 -0.13 -0.04 1.89 -1.57 2dadA5 ILE 9 HG12 -0.28 -0.03 -0.21 -0.04 1.49 0.93 2dadA5 ILE 9 HG13 -0.43 0.06 -0.06 -0.04 1.21 0.74 2dadA5 ILE 9 HG23 -1.04 -0.04 -0.01 -0.04 0.93 -0.21 2dadA5 ILE 9 HD13 -0.22 -0.01 -0.18 -0.04 0.88 0.43 2dadA5 HIS 10 H -0.05 0.43 0.26 -0.55 8.41 8.50 2dadA5 HIS 10 HA -0.21 0.12 0.96 -0.75 4.63 4.76 2dadA5 HIS 10 HB2 -0.11 0.01 -0.18 -0.04 3.26 2.94 2dadA5 HIS 10 HB3 -0.01 -0.03 0.09 -0.04 3.20 3.21 2dadA5 HIS 10 HD2 -2.12 0.01 -0.61 -0.04 6.97 4.20 2dadA5 HIS 10 HE1 -0.08 -0.02 -0.11 -0.04 7.75 7.50 2dadA5 LEU 11 H -0.27 0.67 0.28 -0.55 8.37 8.50 2dadA5 LEU 11 HA 0.20 0.19 1.00 -0.75 4.35 4.99 2dadA5 LEU 11 HB2 0.43 0.04 0.08 -0.04 1.64 2.15 2dadA5 LEU 11 HB3 0.40 0.04 -0.01 -0.04 1.64 2.02 2dadA5 LEU 11 HG 0.37 0.01 -0.14 -0.04 1.64 1.84 2dadA5 LEU 11 HD13 0.21 0.02 -0.15 -0.04 0.93 0.97 2dadA5 LEU 11 HD23 0.24 0.04 -0.18 -0.04 0.89 0.95 2dadA5 PHE 12 H 0.37 0.58 0.25 -0.55 8.34 8.99 2dadA5 PHE 12 HA 0.19 0.22 1.01 -0.75 4.62 5.28 2dadA5 PHE 12 HB2 0.16 -0.11 0.13 -0.04 3.15 3.29 2dadA5 PHE 12 HB3 0.15 0.26 0.02 -0.04 3.06 3.44 2dadA5 PHE 12 HD2 0.29 0.10 -0.33 -0.04 7.28 7.30 2dadA5 PHE 12 HE2 0.16 -0.02 -0.21 -0.04 7.38 7.27 2dadA5 PHE 12 HZ -0.66 -0.04 -0.15 -0.04 7.32 6.43 2dadA5 SER 13 H 0.21 0.36 0.03 -0.55 8.46 8.52 2dadA5 SER 13 HA 0.45 0.40 0.47 -0.75 4.49 5.05 2dadA5 SER 13 HB2 0.10 -0.05 0.10 -0.04 3.95 4.06 2dadA5 SER 13 HB3 0.16 -0.16 0.13 -0.04 3.93 4.01 2dadA5 GLU 14 H 0.17 0.34 -0.13 -0.55 8.60 8.43 2dadA5 GLU 14 HA 0.05 0.12 0.76 -0.75 4.29 4.47 2dadA5 GLU 14 HB2 0.06 0.03 -0.75 -0.04 2.09 1.39 2dadA5 GLU 14 HB3 0.02 0.08 -0.11 -0.04 1.99 1.94 2dadA5 GLU 14 HG2 0.03 0.06 -0.04 -0.04 2.34 2.34 2dadA5 GLU 14 HG3 0.03 -0.13 -0.07 -0.04 2.34 2.13 2dadA5 PRO 15 HA -0.08 0.08 0.43 -0.51 4.44 4.36 2dadA5 PRO 15 HB2 -0.08 0.05 0.05 -0.04 2.28 2.26 2dadA5 PRO 15 HB3 -0.05 -0.02 0.15 -0.04 2.02 2.06 2dadA5 PRO 15 HG2 -0.04 0.03 0.03 -0.04 2.03 2.01 2dadA5 PRO 15 HG3 -0.03 0.03 0.09 -0.04 2.03 2.07 2dadA5 PRO 15 HD2 -0.00 0.06 0.19 -0.04 3.68 3.89 2dadA5 PRO 15 HD3 -0.00 0.17 0.22 -0.04 3.65 3.99 2dadA5 GLN 16 H -0.32 0.66 0.33 -0.55 8.47 8.58 2dadA5 GLN 16 HA -0.49 -0.02 0.38 -0.75 4.36 3.48 2dadA5 GLN 16 HB2 -0.09 0.24 0.05 -0.04 2.15 2.30 2dadA5 GLN 16 HB3 -0.06 -0.02 0.17 -0.04 2.02 2.07 2dadA5 GLN 16 HG2 -0.13 -0.01 -0.01 -0.04 2.40 2.22 2dadA5 GLN 16 HG3 -0.08 -0.03 -0.30 -0.04 2.39 1.94 2dadA5 GLN 16 HE21 -0.05 -0.02 -0.02 -0.04 6.97 6.84 2dadA5 GLN 16 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.61 2dadA5 PHE 17 H -0.64 0.07 -0.13 -0.55 8.34 7.09 2dadA5 PHE 17 HA -1.06 0.05 0.20 -0.75 4.62 3.05 2dadA5 PHE 17 HB2 -0.45 0.12 0.10 -0.04 3.15 2.87 2dadA5 PHE 17 HB3 -1.45 -0.02 0.03 -0.04 3.06 1.58 2dadA5 PHE 17 HD2 -0.25 0.10 -0.26 -0.04 7.28 6.83 2dadA5 PHE 17 HE2 0.06 0.08 -0.13 -0.04 7.38 7.34 2dadA5 PHE 17 HZ -0.10 -0.01 -0.44 -0.04 7.32 6.72 2dadA5 GLN 18 H -0.05 0.26 -0.48 -0.55 8.47 7.66 2dadA5 GLN 18 HA 0.03 0.20 0.83 -0.75 4.36 4.66 2dadA5 GLN 18 HB2 -0.01 0.15 -0.14 -0.04 2.15 2.11 2dadA5 GLN 18 HB3 0.00 -0.20 0.07 -0.04 2.02 1.85 2dadA5 GLN 18 HG2 -0.03 0.26 -0.40 -0.04 2.40 2.19 2dadA5 GLN 18 HG3 -0.02 -0.09 -0.06 -0.04 2.39 2.18 2dadA5 GLN 18 HE21 0.00 0.13 -0.05 -0.04 6.97 7.01 2dadA5 GLN 18 HE22 -0.00 -0.09 0.00 -0.04 7.69 7.56 2dadA5 GLY 19 H 0.03 0.08 0.10 -0.55 8.43 8.09 2dadA5 GLY 19 HA2 -0.04 0.00 0.33 -0.51 4.01 3.79 2dadA5 GLY 19 HA3 0.03 -0.01 0.47 -0.51 4.01 3.99 2dadA5 HIS 20 H -0.03 0.04 0.17 -0.55 8.41 8.05 2dadA5 HIS 20 HA -0.04 0.05 0.38 -0.75 4.63 4.27 2dadA5 HIS 20 HB2 -0.10 -0.03 0.15 -0.04 3.26 3.24 2dadA5 HIS 20 HB3 -0.29 0.06 0.01 -0.04 3.20 2.93 2dadA5 HIS 20 HD2 -0.03 0.02 0.04 -0.04 6.97 6.95 2dadA5 HIS 20 HE1 -0.04 0.01 0.02 -0.04 7.75 7.69 2dadA5 SER 21 H 0.01 0.15 0.21 -0.55 8.46 8.29 2dadA5 SER 21 HA -0.17 0.29 0.97 -0.75 4.49 4.83 2dadA5 SER 21 HB2 -0.04 -0.03 -0.04 -0.04 3.95 3.79 2dadA5 SER 21 HB3 0.30 0.14 -0.09 -0.04 3.93 4.24 2dadA5 GLN 22 H -0.53 0.67 0.21 -0.55 8.47 8.27 2dadA5 GLN 22 HA -0.47 0.10 0.81 -0.75 4.36 4.05 2dadA5 GLN 22 HB2 -0.34 -0.00 -0.05 -0.04 2.15 1.71 2dadA5 GLN 22 HB3 -0.38 0.00 -0.05 -0.04 2.02 1.55 2dadA5 GLN 22 HG2 -0.24 -0.09 -0.01 -0.04 2.40 2.02 2dadA5 GLN 22 HG3 -0.34 0.05 0.14 -0.04 2.39 2.19 2dadA5 GLN 22 HE21 -2.34 0.04 -0.20 -0.04 6.97 4.42 2dadA5 GLN 22 HE22 -1.04 -0.06 -0.22 -0.04 7.69 6.32 2dadA5 SER 23 H -0.56 0.17 0.18 -0.55 8.46 7.69 2dadA5 SER 23 HA -0.50 0.20 1.12 -0.75 4.49 4.56 2dadA5 SER 23 HB2 -0.22 0.12 0.08 -0.04 3.95 3.89 2dadA5 SER 23 HB3 -0.43 -0.03 0.04 -0.04 3.93 3.46 2dadA5 PHE 24 H -0.18 0.61 0.31 -0.55 8.34 8.53 2dadA5 PHE 24 HA -0.02 0.12 0.96 -0.75 4.62 4.93 2dadA5 PHE 24 HB2 -0.17 -0.03 -0.01 -0.04 3.15 2.91 2dadA5 PHE 24 HB3 0.15 0.08 0.03 -0.04 3.06 3.29 2dadA5 PHE 24 HD2 -0.06 -0.00 -0.10 -0.04 7.28 7.08 2dadA5 PHE 24 HE2 0.08 0.03 -0.11 -0.04 7.38 7.34 2dadA5 PHE 24 HZ 0.22 -0.05 -0.13 -0.04 7.32 7.32 2dadA5 GLU 25 H 0.18 0.07 0.19 -0.55 8.60 8.49 2dadA5 GLU 25 HA 0.13 0.25 0.92 -0.75 4.29 4.83 2dadA5 GLU 25 HB2 0.08 -0.05 0.09 -0.04 2.09 2.17 2dadA5 GLU 25 HB3 0.05 0.08 0.07 -0.04 1.99 2.15 2dadA5 GLU 25 HG2 0.01 0.02 -0.02 -0.04 2.34 2.32 2dadA5 GLU 25 HG3 0.01 0.05 -0.14 -0.04 2.34 2.22 2dadA5 GLU 26 H 0.26 -0.05 0.13 -0.55 8.60 8.39 2dadA5 GLU 26 HA 0.19 0.29 0.91 -0.75 4.29 4.93 2dadA5 GLU 26 HB2 0.15 -0.03 0.02 -0.04 2.09 2.19 2dadA5 GLU 26 HB3 0.13 0.01 0.10 -0.04 1.99 2.19 2dadA5 GLU 26 HG2 0.10 0.06 0.01 -0.04 2.34 2.47 2dadA5 GLU 26 HG3 0.11 -0.02 -0.32 -0.04 2.34 2.07 2dadA5 THR 27 H 0.13 0.16 0.13 -0.55 8.28 8.14 2dadA5 THR 27 HA 0.14 -0.08 0.34 -0.75 4.39 4.04 2dadA5 THR 27 HB 0.09 -0.02 0.18 -0.04 4.32 4.53 2dadA5 THR 27 HG23 0.03 0.08 0.07 -0.04 1.22 1.36 2dadA5 THR 28 H 0.25 0.07 0.19 -0.55 8.28 8.24 2dadA5 THR 28 HA 0.15 0.11 0.77 -0.75 4.39 4.67 2dadA5 THR 28 HB -0.19 -0.07 0.05 -0.04 4.32 4.06 2dadA5 THR 28 HG23 -0.03 -0.02 -0.07 -0.04 1.22 1.05 2dadA5 SER 29 H 0.04 0.08 0.27 -0.55 8.46 8.31 2dadA5 SER 29 HA -0.32 0.14 1.04 -0.75 4.49 4.60 2dadA5 SER 29 HB2 -0.36 -0.07 0.14 -0.04 3.95 3.62 2dadA5 SER 29 HB3 -0.08 0.07 -0.01 -0.04 3.93 3.88 2dadA5 GLN 30 H 0.01 -0.05 0.26 -0.55 8.47 8.13 2dadA5 GLN 30 HA -0.02 0.35 1.03 -0.75 4.36 4.96 2dadA5 GLN 30 HB2 0.01 0.04 0.09 -0.04 2.15 2.25 2dadA5 GLN 30 HB3 -0.02 -0.01 -0.05 -0.04 2.02 1.89 2dadA5 GLN 30 HG2 0.06 0.01 -0.12 -0.04 2.40 2.31 2dadA5 GLN 30 HG3 0.03 0.02 -0.02 -0.04 2.39 2.38 2dadA5 GLN 30 HE21 0.00 0.05 -0.00 -0.04 6.97 6.98 2dadA5 GLN 30 HE22 0.02 0.02 0.04 -0.04 7.69 7.73 2dadA5 ILE 31 H 0.03 0.20 0.19 -0.55 8.25 8.12 2dadA5 ILE 31 HA 0.22 0.17 0.82 -0.75 4.18 4.64 2dadA5 ILE 31 HB 0.02 -0.01 -0.01 -0.04 1.89 1.85 2dadA5 ILE 31 HG12 0.01 0.13 -0.51 -0.04 1.49 1.08 2dadA5 ILE 31 HG13 -0.01 0.25 -0.57 -0.04 1.21 0.83 2dadA5 ILE 31 HG23 0.14 -0.04 -0.10 -0.04 0.93 0.89 2dadA5 ILE 31 HD13 -0.06 -0.03 -0.41 -0.04 0.88 0.34 2dadA5 ASP 32 H 0.36 0.20 0.08 -0.55 8.40 8.49 2dadA5 ASP 32 HA 0.09 0.03 0.38 -0.75 4.63 4.39 2dadA5 ASP 32 HB2 0.11 0.03 0.15 -0.04 2.71 2.96 2dadA5 ASP 32 HB3 0.11 0.02 0.14 -0.04 2.70 2.93 2dadA5 ASP 33 H 0.06 0.16 0.30 -0.55 8.40 8.38 2dadA5 ASP 33 HA 0.04 0.03 0.35 -0.75 4.63 4.28 2dadA5 ASP 33 HB2 0.05 0.08 -0.24 -0.04 2.71 2.57 2dadA5 ASP 33 HB3 0.04 0.03 0.18 -0.04 2.70 2.90 2dadA5 SER 34 H 0.07 0.38 -0.70 -0.55 8.46 7.66 2dadA5 SER 34 HA -0.02 0.04 0.10 -0.75 4.49 3.87 2dadA5 SER 34 HB2 -0.03 0.03 0.02 -0.04 3.95 3.93 2dadA5 SER 34 HB3 0.00 -0.10 -0.23 -0.04 3.93 3.55 2dadA5 PHE 35 H 0.21 0.40 -0.45 -0.55 8.34 7.95 2dadA5 PHE 35 HA -0.01 -0.03 0.34 -0.75 4.62 4.15 2dadA5 PHE 35 HB2 -0.00 -0.07 0.04 -0.04 3.15 3.08 2dadA5 PHE 35 HB3 -0.02 0.22 0.11 -0.04 3.06 3.34 2dadA5 PHE 35 HD2 0.03 0.05 -0.11 -0.04 7.28 7.21 2dadA5 PHE 35 HE2 0.12 -0.05 -0.21 -0.04 7.38 7.21 2dadA5 PHE 35 HZ 0.08 -0.04 -0.20 -0.04 7.32 7.12 2dadA5 SER 36 H 0.00 0.05 0.22 -0.55 8.46 8.18 2dadA5 SER 36 HA -0.37 -0.00 0.40 -0.75 4.49 3.77 2dadA5 SER 36 HB2 -0.10 0.02 0.10 -0.04 3.95 3.94 2dadA5 SER 36 HB3 -0.04 -0.05 0.05 -0.04 3.93 3.86 2dadA5 THR 37 H -0.57 0.26 0.22 -0.55 8.28 7.64 2dadA5 THR 37 HA 0.04 0.24 0.78 -0.75 4.39 4.69 2dadA5 THR 37 HB -0.88 -0.08 -0.01 -0.04 4.32 3.32 2dadA5 THR 37 HG23 0.29 -0.02 -0.20 -0.04 1.22 1.25 2dadA5 LYS 38 H 0.07 0.51 0.07 -0.55 8.42 8.52 2dadA5 LYS 38 HA -0.04 0.11 0.84 -0.75 4.32 4.48 2dadA5 LYS 38 HB2 0.01 0.14 -0.10 -0.04 1.87 1.88 2dadA5 LYS 38 HB3 -0.02 -0.13 0.00 -0.04 1.79 1.60 2dadA5 LYS 38 HG2 -0.04 -0.03 0.05 -0.04 1.46 1.39 2dadA5 LYS 38 HG3 -0.02 0.12 -0.02 -0.04 1.46 1.50 2dadA5 LYS 38 HD2 -0.02 0.04 0.08 -0.04 1.69 1.75 2dadA5 LYS 38 HD3 -0.03 -0.09 0.09 -0.04 1.68 1.61 2dadA5 LYS 38 HE2 -0.03 -0.03 0.06 -0.04 2.99 2.95 2dadA5 LYS 38 HE3 -0.04 -0.06 0.07 -0.04 2.99 2.93 2dadA5 SER 39 H 0.14 0.34 0.11 -0.55 8.46 8.51 2dadA5 SER 39 HA 0.08 0.21 0.75 -0.75 4.49 4.77 2dadA5 SER 39 HB2 -0.27 0.19 0.17 -0.04 3.95 3.99 2dadA5 SER 39 HB3 -0.26 0.09 -0.01 -0.04 3.93 3.71 2dadA5 CYS 40 H 0.31 0.42 0.30 -0.55 8.50 8.97 2dadA5 CYS 40 HA 0.42 0.25 0.94 -0.75 4.58 5.44 2dadA5 CYS 40 HB2 0.16 -0.06 0.02 -0.04 2.97 3.04 2dadA5 CYS 40 HB3 0.24 0.01 -0.27 -0.04 2.97 2.91 2dadA5 ARG 41 H 0.23 0.33 0.24 -0.55 8.46 8.72 2dadA5 ARG 41 HA 0.30 0.14 0.95 -0.75 4.34 4.98 2dadA5 ARG 41 HB2 0.42 0.04 -0.17 -0.04 1.90 2.15 2dadA5 ARG 41 HB3 0.17 -0.07 0.12 -0.04 1.80 1.98 2dadA5 ARG 41 HG2 0.09 0.05 -0.13 -0.04 1.67 1.63 2dadA5 ARG 41 HG3 0.08 -0.02 0.01 -0.04 1.67 1.70 2dadA5 ARG 41 HD2 -0.08 -0.02 -0.08 -0.04 3.22 3.00 2dadA5 ARG 41 HD3 -0.04 0.01 -0.09 -0.04 3.22 3.07 2dadA5 VAL 42 H 0.23 0.40 0.23 -0.55 8.24 8.55 2dadA5 VAL 42 HA 0.02 0.19 0.93 -0.75 4.13 4.52 2dadA5 VAL 42 HB 0.27 0.08 0.09 -0.04 2.12 2.52 2dadA5 VAL 42 HG13 0.35 -0.07 -0.21 -0.04 0.97 1.00 2dadA5 VAL 42 HG23 0.20 -0.03 -0.14 -0.04 0.95 0.95 2dadA5 SER 43 H 0.13 0.47 0.17 -0.55 8.46 8.68 2dadA5 SER 43 HA 0.11 -0.02 0.67 -0.75 4.49 4.50 2dadA5 SER 43 HB2 0.05 0.06 -0.34 -0.04 3.95 3.69 2dadA5 SER 43 HB3 0.05 0.03 0.09 -0.04 3.93 4.05 2dadA5 GLY 44 H 0.15 0.11 0.17 -0.55 8.43 8.31 2dadA5 GLY 44 HA2 0.15 0.07 0.34 -0.51 4.01 4.06 2dadA5 GLY 44 HA3 0.16 0.01 0.93 -0.51 4.01 4.60 2dadA5 GLY 45 H 0.22 -0.06 0.09 -0.55 8.43 8.15 2dadA5 GLY 45 HA2 0.16 -0.06 0.39 -0.51 4.01 3.99 2dadA5 GLY 45 HA3 0.36 0.33 0.89 -0.51 4.01 5.08 2dadA5 SER 46 H 0.06 0.21 0.21 -0.55 8.46 8.39 2dadA5 SER 46 HA 0.26 0.35 0.68 -0.75 4.49 5.03 2dadA5 SER 46 HB2 -0.01 0.00 0.06 -0.04 3.95 3.95 2dadA5 SER 46 HB3 0.06 -0.08 0.05 -0.04 3.93 3.93 2dadA5 TRP 47 H 0.26 0.26 0.29 -0.55 7.97 8.23 2dadA5 TRP 47 HA 0.06 0.24 0.83 -0.75 4.62 4.99 2dadA5 TRP 47 HB2 0.04 0.02 -0.02 -0.04 3.23 3.23 2dadA5 TRP 47 HB3 0.00 -0.01 -0.17 -0.04 3.23 3.01 2dadA5 TRP 47 HD1 0.17 0.12 -0.58 -0.04 7.22 6.89 2dadA5 TRP 47 HE1 0.07 -0.04 -0.41 -0.04 10.20 9.77 2dadA5 TRP 47 HE3 0.04 -0.05 -0.24 -0.04 7.59 7.30 2dadA5 TRP 47 HZ2 -0.35 0.17 -0.32 -0.04 7.44 6.90 2dadA5 TRP 47 HZ3 0.06 -0.04 -0.26 -0.04 7.13 6.85 2dadA5 TRP 47 HH2 0.07 0.01 -0.63 -0.04 7.19 6.60 2dadA5 VAL 48 H 0.00 0.44 0.19 -0.55 8.24 8.33 2dadA5 VAL 48 HA -0.14 0.29 0.75 -0.75 4.13 4.28 2dadA5 VAL 48 HB -0.17 -0.01 0.03 -0.04 2.12 1.93 2dadA5 VAL 48 HG13 -0.71 -0.00 -0.26 -0.04 0.97 -0.05 2dadA5 VAL 48 HG23 -0.11 0.00 -0.17 -0.04 0.95 0.63 2dadA5 VAL 49 H -0.25 0.67 0.22 -0.55 8.24 8.33 2dadA5 VAL 49 HA -0.10 0.36 1.08 -0.75 4.13 4.72 2dadA5 VAL 49 HB -0.62 -0.04 -0.09 -0.04 2.12 1.33 2dadA5 VAL 49 HG13 -0.49 0.01 -0.22 -0.04 0.97 0.23 2dadA5 VAL 49 HG23 -0.58 -0.01 0.07 -0.04 0.95 0.40 2dadA5 TYR 50 H 0.29 0.51 0.25 -0.55 8.29 8.79 2dadA5 TYR 50 HA 0.14 0.39 0.98 -0.75 4.56 5.31 2dadA5 TYR 50 HB2 0.08 -0.03 0.09 -0.04 3.06 3.17 2dadA5 TYR 50 HB3 0.07 0.36 -0.08 -0.04 2.98 3.29 2dadA5 TYR 50 HD2 0.13 0.14 -0.30 -0.04 7.15 7.06 2dadA5 TYR 50 HE2 0.07 0.01 -0.27 -0.04 6.85 6.62 2dadA5 ASP 51 H 0.26 0.40 0.25 -0.55 8.40 8.76 2dadA5 ASP 51 HA 0.16 0.33 0.61 -0.75 4.63 4.98 2dadA5 ASP 51 HB2 0.10 0.03 0.17 -0.04 2.71 2.97 2dadA5 ASP 51 HB3 0.22 -0.00 0.13 -0.04 2.70 3.01 2dadA5 GLY 52 H 0.16 0.22 -0.27 -0.55 8.43 8.00 2dadA5 GLY 52 HA2 0.03 0.19 0.83 -0.51 4.01 4.55 2dadA5 GLY 52 HA3 0.04 -0.02 0.06 -0.51 4.01 3.58 2dadA5 GLU 53 H -0.02 0.12 0.09 -0.55 8.60 8.23 2dadA5 GLU 53 HA -0.11 0.19 0.50 -0.75 4.29 4.11 2dadA5 GLU 53 HB2 -0.06 -0.01 0.07 -0.04 2.09 2.05 2dadA5 GLU 53 HB3 -0.10 0.02 0.06 -0.04 1.99 1.93 2dadA5 GLU 53 HG2 -0.03 -0.02 0.01 -0.04 2.34 2.27 2dadA5 GLU 53 HG3 -0.03 0.00 0.04 -0.04 2.34 2.31 2dadA5 ASN 54 H -0.34 0.29 0.19 -0.55 8.53 8.12 2dadA5 ASN 54 HA -0.64 0.03 0.32 -0.75 4.76 3.72 2dadA5 ASN 54 HB2 -0.13 0.17 0.15 -0.04 2.88 3.04 2dadA5 ASN 54 HB3 -0.14 -0.00 0.12 -0.04 2.79 2.73 2dadA5 ASN 54 HD21 -0.09 -0.01 -0.05 -0.04 7.03 6.84 2dadA5 ASN 54 HD22 -0.12 0.02 -0.00 -0.04 7.74 7.59 2dadA5 PHE 55 H -0.67 0.09 -0.12 -0.55 8.34 7.09 2dadA5 PHE 55 HA -1.06 0.01 0.18 -0.75 4.62 3.00 2dadA5 PHE 55 HB2 -0.46 0.13 0.06 -0.04 3.15 2.83 2dadA5 PHE 55 HB3 -1.55 -0.03 0.02 -0.04 3.06 1.45 2dadA5 PHE 55 HD2 -0.27 0.04 -0.22 -0.04 7.28 6.79 2dadA5 PHE 55 HE2 -0.03 0.25 0.01 -0.04 7.38 7.57 2dadA5 PHE 55 HZ -0.03 -0.01 -0.16 -0.04 7.32 7.08 2dadA5 THR 56 H -0.10 0.10 -0.74 -0.55 8.28 6.99 2dadA5 THR 56 HA -0.00 0.22 0.69 -0.75 4.39 4.54 2dadA5 THR 56 HB -0.00 -0.15 0.07 -0.04 4.32 4.19 2dadA5 THR 56 HG23 -0.05 0.01 -0.14 -0.04 1.22 1.00 2dadA5 GLY 57 H 0.03 0.10 0.08 -0.55 8.43 8.10 2dadA5 GLY 57 HA2 0.04 0.02 0.30 -0.51 4.01 3.87 2dadA5 GLY 57 HA3 0.08 0.01 0.46 -0.51 4.01 4.05 2dadA5 ASN 58 H 0.09 0.05 0.18 -0.55 8.53 8.30 2dadA5 ASN 58 HA -0.08 0.11 0.57 -0.75 4.76 4.60 2dadA5 ASN 58 HB2 0.14 -0.03 0.08 -0.04 2.88 3.04 2dadA5 ASN 58 HB3 -0.32 0.09 0.06 -0.04 2.79 2.58 2dadA5 ASN 58 HD21 0.10 -0.05 0.12 -0.04 7.03 7.16 2dadA5 ASN 58 HD22 0.06 0.03 0.02 -0.04 7.74 7.81 2dadA5 GLN 59 H -0.34 0.16 0.17 -0.55 8.47 7.91 2dadA5 GLN 59 HA -0.33 0.25 0.82 -0.75 4.36 4.34 2dadA5 GLN 59 HB2 -0.44 -0.06 -0.15 -0.04 2.15 1.46 2dadA5 GLN 59 HB3 0.03 0.10 -0.22 -0.04 2.02 1.89 2dadA5 GLN 59 HG2 -0.03 0.04 -0.06 -0.04 2.40 2.30 2dadA5 GLN 59 HG3 -0.18 -0.05 0.11 -0.04 2.39 2.24 2dadA5 GLN 59 HE21 -0.14 0.01 0.02 -0.04 6.97 6.82 2dadA5 GLN 59 HE22 -0.11 -0.03 -0.05 -0.04 7.69 7.46 2dadA5 TYR 60 H -0.21 0.30 0.08 -0.55 8.29 7.90 2dadA5 TYR 60 HA -0.11 0.13 0.90 -0.75 4.56 4.72 2dadA5 TYR 60 HB2 -0.18 -0.03 0.10 -0.04 3.06 2.91 2dadA5 TYR 60 HB3 -0.10 0.14 -0.02 -0.04 2.98 2.96 2dadA5 TYR 60 HD2 -0.06 0.23 -0.03 -0.04 7.15 7.25 2dadA5 TYR 60 HE2 0.02 -0.02 -0.08 -0.04 6.85 6.73 2dadA5 VAL 61 H -0.04 0.13 0.10 -0.55 8.24 7.88 2dadA5 VAL 61 HA -0.05 0.22 0.60 -0.75 4.13 4.15 2dadA5 VAL 61 HB -0.01 -0.08 -0.02 -0.04 2.12 1.97 2dadA5 VAL 61 HG13 -0.08 -0.01 -0.11 -0.04 0.97 0.74 2dadA5 VAL 61 HG23 -0.01 0.00 -0.08 -0.04 0.95 0.83 2dadA5 LEU 62 H 0.06 0.03 0.23 -0.55 8.37 8.14 2dadA5 LEU 62 HA -0.04 0.20 0.89 -0.75 4.35 4.63 2dadA5 LEU 62 HB2 0.10 -0.11 0.14 -0.04 1.64 1.73 2dadA5 LEU 62 HB3 -0.08 0.06 0.03 -0.04 1.64 1.61 2dadA5 LEU 62 HG -0.12 0.08 -0.48 -0.04 1.64 1.08 2dadA5 LEU 62 HD13 -0.14 -0.03 -0.14 -0.04 0.93 0.58 2dadA5 LEU 62 HD23 -0.37 0.02 -0.02 -0.04 0.89 0.48 2dadA5 GLU 63 H 0.21 0.20 0.10 -0.55 8.60 8.56 2dadA5 GLU 63 HA 0.16 0.03 0.53 -0.75 4.29 4.26 2dadA5 GLU 63 HB2 0.22 0.08 -0.01 -0.04 2.09 2.34 2dadA5 GLU 63 HB3 0.13 -0.04 0.10 -0.04 1.99 2.14 2dadA5 GLU 63 HG2 0.09 -0.03 -0.02 -0.04 2.34 2.34 2dadA5 GLU 63 HG3 0.11 0.00 -0.01 -0.04 2.34 2.40 2dadA5 GLU 64 H 0.14 0.05 0.10 -0.55 8.60 8.35 2dadA5 GLU 64 HA 0.17 0.08 0.37 -0.75 4.29 4.16 2dadA5 GLU 64 HB2 0.12 -0.08 0.14 -0.04 2.09 2.23 2dadA5 GLU 64 HB3 0.08 0.03 0.15 -0.04 1.99 2.20 2dadA5 GLU 64 HG2 0.08 0.21 0.04 -0.04 2.34 2.63 2dadA5 GLU 64 HG3 0.13 -0.26 0.02 -0.04 2.34 2.18 2dadA5 GLY 65 H 0.13 0.30 0.36 -0.55 8.43 8.67 2dadA5 GLY 65 HA2 0.01 -0.02 0.38 -0.51 4.01 3.87 2dadA5 GLY 65 HA3 -0.12 0.13 0.46 -0.51 4.01 3.96 2dadA5 HIS 66 H 0.22 0.13 0.15 -0.55 8.41 8.37 2dadA5 HIS 66 HA 0.11 0.13 0.81 -0.75 4.63 4.93 2dadA5 HIS 66 HB2 -0.10 0.05 0.03 -0.04 3.26 3.21 2dadA5 HIS 66 HB3 -0.10 -0.02 0.12 -0.04 3.20 3.16 2dadA5 HIS 66 HD2 0.02 0.03 -0.03 -0.04 6.97 6.95 2dadA5 HIS 66 HE1 -0.01 0.00 0.07 -0.04 7.75 7.77 2dadA5 TYR 67 H 0.40 0.51 0.34 -0.55 8.29 8.99 2dadA5 TYR 67 HA -0.04 0.14 0.85 -0.75 4.56 4.75 2dadA5 TYR 67 HB2 0.12 -0.06 0.26 -0.04 3.06 3.34 2dadA5 TYR 67 HB3 0.03 0.13 0.11 -0.04 2.98 3.20 2dadA5 TYR 67 HD2 0.07 -0.06 -0.14 -0.04 7.15 6.98 2dadA5 TYR 67 HE2 0.07 0.23 -0.11 -0.04 6.85 7.00 2dadA5 PRO 68 HA -1.09 0.03 0.47 -0.51 4.44 3.34 2dadA5 PRO 68 HB2 -0.19 -0.01 0.02 -0.04 2.28 2.07 2dadA5 PRO 68 HB3 -0.16 0.07 0.10 -0.04 2.02 1.98 2dadA5 PRO 68 HG2 -0.10 -0.06 0.13 -0.04 2.03 1.96 2dadA5 PRO 68 HG3 -0.15 0.08 0.11 -0.04 2.03 2.02 2dadA5 PRO 68 HD2 -0.11 0.06 0.35 -0.04 3.68 3.94 2dadA5 PRO 68 HD3 -0.40 0.42 0.20 -0.04 3.65 3.83 2dadA5 CYS 69 H -0.05 0.15 -0.02 -0.55 8.50 8.03 2dadA5 CYS 69 HA -0.07 0.24 0.85 -0.75 4.58 4.84 2dadA5 CYS 69 HB2 -0.03 -0.06 0.18 -0.04 2.97 3.02 2dadA5 CYS 69 HB3 -0.06 0.06 -0.08 -0.04 2.97 2.85 2dadA5 LEU 70 H -0.02 0.09 0.22 -0.55 8.37 8.11 2dadA5 LEU 70 HA 0.01 0.20 0.57 -0.75 4.35 4.38 2dadA5 LEU 70 HB2 -0.02 -0.12 0.21 -0.04 1.64 1.67 2dadA5 LEU 70 HB3 -0.03 0.12 -0.02 -0.04 1.64 1.67 2dadA5 LEU 70 HG -0.01 0.14 0.25 -0.04 1.64 1.98 2dadA5 LEU 70 HD13 -0.07 0.06 0.14 -0.04 0.93 1.02 2dadA5 LEU 70 HD23 0.06 0.05 0.02 -0.04 0.89 0.97 2dadA5 SER 71 H -0.01 0.07 0.06 -0.55 8.46 8.03 2dadA5 SER 71 HA -0.00 0.18 0.35 -0.75 4.49 4.26 2dadA5 SER 71 HB2 -0.00 0.01 0.14 -0.04 3.95 4.05 2dadA5 SER 71 HB3 0.01 -0.09 0.07 -0.04 3.93 3.89 2dadA5 ALA 72 H 0.04 0.01 -0.28 -0.55 8.40 7.63 2dadA5 ALA 72 HA 0.09 0.04 0.31 -0.75 4.34 4.03 2dadA5 ALA 72 HB3 0.17 0.02 0.04 -0.04 1.41 1.60 2dadA5 MET 73 H 0.03 0.25 -0.48 -0.55 8.47 7.72 2dadA5 MET 73 HA -0.40 0.01 0.54 -0.75 4.52 3.91 2dadA5 MET 73 HB2 -0.12 0.08 0.18 -0.04 2.15 2.24 2dadA5 MET 73 HB3 -0.31 -0.02 0.04 -0.04 2.03 1.69 2dadA5 MET 73 HG2 -0.92 -0.06 0.01 -0.04 2.63 1.62 2dadA5 MET 73 HG3 -0.18 -0.07 0.05 -0.04 2.56 2.33 2dadA5 MET 73 HE3 0.06 -0.02 -0.16 -0.04 2.10 1.93 2dadA5 GLY 74 H -0.02 0.44 0.00 -0.55 8.43 8.31 2dadA5 GLY 74 HA2 0.01 0.00 0.30 -0.51 4.01 3.81 2dadA5 GLY 74 HA3 0.02 0.11 0.79 -0.51 4.01 4.42 2dadA5 CYS 75 H -0.06 0.17 -0.06 -0.55 8.50 8.00 2dadA5 CYS 75 HA -0.29 0.19 0.73 -0.75 4.58 4.46 2dadA5 CYS 75 HB2 -0.07 -0.07 0.02 -0.04 2.97 2.81 2dadA5 CYS 75 HB3 -0.16 0.05 -0.02 -0.04 2.97 2.80 2dadA5 PRO 76 HA -0.03 0.09 0.36 -0.51 4.44 4.35 2dadA5 PRO 76 HB2 -0.03 0.10 -0.10 -0.04 2.28 2.21 2dadA5 PRO 76 HB3 -0.01 0.02 0.06 -0.04 2.02 2.04 2dadA5 PRO 76 HG2 -0.10 -0.01 -0.11 -0.04 2.03 1.78 2dadA5 PRO 76 HG3 -0.03 0.03 0.00 -0.04 2.03 1.99 2dadA5 PRO 76 HD2 -0.40 0.06 0.14 -0.04 3.68 3.44 2dadA5 PRO 76 HD3 -0.21 0.20 0.15 -0.04 3.65 3.76 2dadA5 PRO 77 HA -0.04 -0.01 0.48 -0.51 4.44 4.36 2dadA5 PRO 77 HB2 -0.02 0.04 0.07 -0.04 2.28 2.33 2dadA5 PRO 77 HB3 -0.02 -0.00 0.13 -0.04 2.02 2.08 2dadA5 PRO 77 HG2 -0.01 0.05 0.15 -0.04 2.03 2.18 2dadA5 PRO 77 HG3 -0.01 0.03 0.10 -0.04 2.03 2.11 2dadA5 PRO 77 HD2 -0.02 0.10 0.17 -0.04 3.68 3.89 2dadA5 PRO 77 HD3 -0.02 0.13 0.17 -0.04 3.65 3.90 2dadA5 GLY 78 H -0.06 0.12 0.26 -0.55 8.43 8.21 2dadA5 GLY 78 HA2 -0.06 0.01 0.30 -0.51 4.01 3.75 2dadA5 GLY 78 HA3 -0.04 0.14 0.71 -0.51 4.01 4.30 2dadA5 ALA 79 H -0.10 0.09 0.10 -0.55 8.40 7.94 2dadA5 ALA 79 HA -0.08 0.11 0.63 -0.75 4.34 4.25 2dadA5 ALA 79 HB3 -0.10 0.06 -0.03 -0.04 1.41 1.30 2dadA5 THR 80 H -0.08 0.19 0.11 -0.55 8.28 7.96 2dadA5 THR 80 HA -0.49 0.05 0.93 -0.75 4.39 4.12 2dadA5 THR 80 HB -0.09 -0.02 0.08 -0.04 4.32 4.25 2dadA5 THR 80 HG23 -0.17 0.03 -0.29 -0.04 1.22 0.76 2dadA5 PHE 81 H -0.77 0.13 -0.01 -0.55 8.34 7.13 2dadA5 PHE 81 HA -0.02 0.14 0.36 -0.75 4.62 4.35 2dadA5 PHE 81 HB2 -0.15 -0.01 -0.15 -0.04 3.15 2.80 2dadA5 PHE 81 HB3 -0.04 0.00 -0.12 -0.04 3.06 2.87 2dadA5 PHE 81 HD2 -0.08 -0.00 -0.31 -0.04 7.28 6.84 2dadA5 PHE 81 HE2 -0.09 -0.02 -0.21 -0.04 7.38 7.01 2dadA5 PHE 81 HZ -0.09 0.02 -0.18 -0.04 7.32 7.03 2dadA5 LYS 82 H 0.17 0.69 0.28 -0.55 8.42 8.99 2dadA5 LYS 82 HA 0.01 0.06 0.81 -0.75 4.32 4.45 2dadA5 LYS 82 HB2 0.05 0.19 -0.44 -0.04 1.87 1.64 2dadA5 LYS 82 HB3 -0.01 -0.14 -0.19 -0.04 1.79 1.42 2dadA5 LYS 82 HG2 -0.00 -0.01 -0.27 -0.04 1.46 1.13 2dadA5 LYS 82 HG3 0.04 0.34 -0.26 -0.04 1.46 1.53 2dadA5 LYS 82 HD2 0.01 -0.07 -0.04 -0.04 1.69 1.55 2dadA5 LYS 82 HD3 -0.01 -0.12 -0.08 -0.04 1.68 1.43 2dadA5 LYS 82 HE2 -0.01 -0.04 -0.05 -0.04 2.99 2.85 2dadA5 LYS 82 HE3 -0.00 0.12 -0.01 -0.04 2.99 3.05 2dadA5 SER 83 H 0.17 0.25 0.23 -0.55 8.46 8.56 2dadA5 SER 83 HA 0.01 0.06 0.44 -0.75 4.49 4.25 2dadA5 SER 83 HB2 -0.17 0.17 0.17 -0.04 3.95 4.08 2dadA5 SER 83 HB3 -0.28 0.07 0.07 -0.04 3.93 3.75 2dadA5 LEU 84 H 0.22 0.64 0.14 -0.55 8.37 8.82 2dadA5 LEU 84 HA 0.26 0.45 1.04 -0.75 4.35 5.34 2dadA5 LEU 84 HB2 0.21 -0.16 0.01 -0.04 1.64 1.66 2dadA5 LEU 84 HB3 0.46 -0.01 -0.05 -0.04 1.64 2.00 2dadA5 LEU 84 HG -0.20 -0.11 -0.55 -0.04 1.64 0.75 2dadA5 LEU 84 HD13 -1.28 0.00 -0.18 -0.04 0.93 -0.57 2dadA5 LEU 84 HD23 -0.05 0.04 -0.27 -0.04 0.89 0.57 2dadA5 ARG 85 H 0.22 0.29 0.13 -0.55 8.46 8.54 2dadA5 ARG 85 HA -0.09 0.09 0.80 -0.75 4.34 4.39 2dadA5 ARG 85 HB2 0.09 0.07 -0.23 -0.04 1.90 1.79 2dadA5 ARG 85 HB3 -0.04 -0.10 0.10 -0.04 1.80 1.72 2dadA5 ARG 85 HG2 -0.25 0.05 -0.22 -0.04 1.67 1.20 2dadA5 ARG 85 HG3 -0.37 0.03 0.00 -0.04 1.67 1.30 2dadA5 ARG 85 HD2 -0.27 0.03 -0.09 -0.04 3.22 2.85 2dadA5 ARG 85 HD3 -0.10 -0.05 -0.10 -0.04 3.22 2.93 2dadA5 PHE 86 H -0.43 0.10 -0.02 -0.55 8.34 7.44 2dadA5 PHE 86 HA -2.28 0.11 0.44 -0.75 4.62 2.13 2dadA5 PHE 86 HB2 -1.92 0.02 -0.13 -0.04 3.15 1.08 2dadA5 PHE 86 HB3 -0.58 -0.08 0.08 -0.04 3.06 2.44 2dadA5 PHE 86 HD2 -0.59 -0.02 -0.10 -0.04 7.28 6.53 2dadA5 PHE 86 HE2 0.02 0.06 -0.04 -0.04 7.38 7.37 2dadA5 PHE 86 HZ 0.02 -0.01 -0.29 -0.04 7.32 7.00 2dadA5 ILE 87 H -0.63 0.69 0.29 -0.55 8.25 8.05 2dadA5 ILE 87 HA -0.48 0.09 0.65 -0.75 4.18 3.68 2dadA5 ILE 87 HB -0.19 -0.17 0.11 -0.04 1.89 1.60 2dadA5 ILE 87 HG12 -0.20 0.01 -0.15 -0.04 1.49 1.11 2dadA5 ILE 87 HG13 -0.28 0.21 -0.06 -0.04 1.21 1.04 2dadA5 ILE 87 HG23 -0.18 0.02 -0.14 -0.04 0.93 0.59 2dadA5 ILE 87 HD13 -0.08 -0.05 -0.23 -0.04 0.88 0.48 2dadA5 SER 88 H -0.69 0.22 0.11 -0.55 8.46 7.56 2dadA5 SER 88 HA -0.59 0.07 0.36 -0.75 4.49 3.58 2dadA5 SER 88 HB2 -0.46 0.07 0.08 -0.04 3.95 3.59 2dadA5 SER 88 HB3 -0.32 -0.04 0.20 -0.04 3.93 3.73 2dadA5 GLY 89 H -0.05 0.15 0.14 -0.55 8.43 8.12 2dadA5 GLY 89 HA2 -0.06 0.17 0.76 -0.51 4.01 4.37 2dadA5 GLY 89 HA3 -0.01 -0.03 0.39 -0.51 4.01 3.85 2dadA5 PRO 90 HA 0.01 0.04 0.42 -0.51 4.44 4.40 2dadA5 PRO 90 HB2 0.03 0.08 0.09 -0.04 2.28 2.44 2dadA5 PRO 90 HB3 0.02 0.03 0.09 -0.04 2.02 2.13 2dadA5 PRO 90 HG2 0.06 0.00 0.11 -0.04 2.03 2.16 2dadA5 PRO 90 HG3 0.04 0.04 0.09 -0.04 2.03 2.17 2dadA5 PRO 90 HD2 0.05 0.02 0.16 -0.04 3.68 3.87 2dadA5 PRO 90 HD3 0.02 0.13 0.16 -0.04 3.65 3.93 2dadA5 SER 91 H 0.01 0.26 0.28 -0.55 8.46 8.47 2dadA5 SER 91 HA 0.06 0.17 0.52 -0.75 4.49 4.49 2dadA5 SER 91 HB2 0.03 0.08 0.03 -0.04 3.95 4.05 2dadA5 SER 91 HB3 0.02 -0.14 0.18 -0.04 3.93 3.95 2dadA5 SER 92 H 0.02 0.03 0.08 -0.55 8.46 8.04 2dadA5 SER 92 HA 0.01 -0.03 0.29 -0.75 4.49 4.01 2dadA5 SER 92 HB2 0.02 0.28 -0.21 -0.04 3.95 4.00 2dadA5 SER 92 HB3 0.02 0.01 0.18 -0.04 3.93 4.10 2dadA5 GLY 93 H 0.02 -0.04 -0.21 -0.55 8.43 7.65 2dadA5 GLY 93 HA2 0.02 0.14 0.37 -0.51 4.01 4.03 2dadA5 GLY 93 HA3 0.02 0.20 0.08 -0.51 4.01 3.80