============================================================================= 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 -2.750 -6.080 9.190 -99.200 -91.000 PHE 12 1.000 -5.763 -8.999 7.035 -99.200 -91.000 PHE 17 1.000 -10.609 -7.909 4.430 -99.200 -91.000 HIS 20 0.900 -0.734 -17.512 11.679 -99.200 -91.000 PHE 24 1.000 5.114 -7.599 5.748 -99.200 -91.000 PHE 35 1.000 1.853 -13.859 5.337 -99.200 -91.000 TRP 47 1.040 2.043 -0.733 0.604 -99.200 -91.000 TRP6 47 1.020 3.872 -1.444 1.913 -99.200 -91.000 TYR 50 0.840 8.283 -6.696 -6.348 -99.200 -91.000 PHE 55 1.000 12.647 -5.639 -3.204 -99.200 -91.000 TYR 60 0.840 1.417 -10.388 -10.034 -99.200 -91.000 HIS 66 0.900 -12.982 -2.186 1.466 -99.200 -91.000 TYR 67 0.840 -7.153 -4.657 -3.332 -99.200 -91.000 PHE 81 1.000 0.669 -11.486 -2.305 -99.200 -91.000 PHE 86 1.000 4.713 3.610 1.354 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dadA9 GLY 1 HA2 0.01 -0.08 0.14 -0.51 4.01 3.58 2dadA9 GLY 1 HA3 0.01 -0.03 0.14 -0.51 4.01 3.62 2dadA9 SER 2 H 0.01 0.00 0.09 -0.55 8.46 8.02 2dadA9 SER 2 HA 0.01 0.18 0.69 -0.75 4.49 4.62 2dadA9 SER 2 HB2 0.01 0.00 0.07 -0.04 3.95 3.99 2dadA9 SER 2 HB3 0.01 -0.10 0.16 -0.04 3.93 3.96 2dadA9 SER 3 H 0.01 -0.02 0.11 -0.55 8.46 8.01 2dadA9 SER 3 HA 0.02 0.10 0.59 -0.75 4.49 4.45 2dadA9 SER 3 HB2 0.01 -0.01 0.03 -0.04 3.95 3.94 2dadA9 SER 3 HB3 0.01 -0.02 0.08 -0.04 3.93 3.96 2dadA9 GLY 4 H 0.02 0.07 0.02 -0.55 8.43 8.00 2dadA9 GLY 4 HA2 0.02 -0.05 0.33 -0.51 4.01 3.79 2dadA9 GLY 4 HA3 0.02 0.21 0.53 -0.51 4.01 4.26 2dadA9 SER 5 H 0.01 0.12 0.13 -0.55 8.46 8.18 2dadA9 SER 5 HA 0.04 0.11 0.81 -0.75 4.49 4.70 2dadA9 SER 5 HB2 -0.01 0.01 0.25 -0.04 3.95 4.16 2dadA9 SER 5 HB3 -0.07 0.08 0.19 -0.04 3.93 4.09 2dadA9 SER 6 H 0.10 0.12 0.21 -0.55 8.46 8.35 2dadA9 SER 6 HA 0.10 0.02 0.35 -0.75 4.49 4.21 2dadA9 SER 6 HB2 0.17 -0.02 0.17 -0.04 3.95 4.24 2dadA9 SER 6 HB3 0.46 0.02 0.00 -0.04 3.93 4.37 2dadA9 GLY 7 H -0.21 -0.06 -0.52 -0.55 8.43 7.10 2dadA9 GLY 7 HA2 0.07 0.20 1.04 -0.51 4.01 4.80 2dadA9 GLY 7 HA3 -0.43 0.04 0.29 -0.51 4.01 3.40 2dadA9 GLN 8 H 0.17 0.49 0.19 -0.55 8.47 8.77 2dadA9 GLN 8 HA 0.01 0.11 0.66 -0.75 4.36 4.39 2dadA9 GLN 8 HB2 -0.01 0.07 -0.16 -0.04 2.15 2.00 2dadA9 GLN 8 HB3 -0.01 0.02 0.00 -0.04 2.02 1.99 2dadA9 GLN 8 HG2 -0.09 -0.04 -0.10 -0.04 2.40 2.13 2dadA9 GLN 8 HG3 -0.03 -0.06 -0.09 -0.04 2.39 2.17 2dadA9 GLN 8 HE21 -0.03 -0.07 -0.21 -0.04 6.97 6.62 2dadA9 GLN 8 HE22 0.15 -0.02 -0.30 -0.04 7.69 7.48 2dadA9 ILE 9 H -0.61 0.38 0.17 -0.55 8.25 7.64 2dadA9 ILE 9 HA -0.45 0.39 1.11 -0.75 4.18 4.47 2dadA9 ILE 9 HB -2.91 -0.01 -0.11 -0.04 1.89 -1.17 2dadA9 ILE 9 HG12 -0.24 -0.05 -0.26 -0.04 1.49 0.91 2dadA9 ILE 9 HG13 -0.33 0.11 -0.07 -0.04 1.21 0.87 2dadA9 ILE 9 HG23 -1.11 -0.05 0.04 -0.04 0.93 -0.23 2dadA9 ILE 9 HD13 -0.16 -0.01 -0.18 -0.04 0.88 0.49 2dadA9 HIS 10 H -0.04 0.66 0.28 -0.55 8.41 8.76 2dadA9 HIS 10 HA -0.25 0.18 1.09 -0.75 4.63 4.90 2dadA9 HIS 10 HB2 -0.11 -0.02 -0.14 -0.04 3.26 2.95 2dadA9 HIS 10 HB3 0.01 -0.02 0.09 -0.04 3.20 3.24 2dadA9 HIS 10 HD2 -1.83 0.10 -0.36 -0.04 6.97 4.84 2dadA9 HIS 10 HE1 -0.14 -0.03 -0.13 -0.04 7.75 7.41 2dadA9 LEU 11 H -0.23 0.69 0.33 -0.55 8.37 8.61 2dadA9 LEU 11 HA 0.23 0.13 0.87 -0.75 4.35 4.83 2dadA9 LEU 11 HB2 0.41 -0.01 0.07 -0.04 1.64 2.07 2dadA9 LEU 11 HB3 0.41 0.07 -0.01 -0.04 1.64 2.06 2dadA9 LEU 11 HG 0.36 0.01 -0.12 -0.04 1.64 1.84 2dadA9 LEU 11 HD13 0.28 0.03 -0.09 -0.04 0.93 1.11 2dadA9 LEU 11 HD23 0.19 -0.06 -0.23 -0.04 0.89 0.75 2dadA9 PHE 12 H 0.42 0.53 0.24 -0.55 8.34 8.98 2dadA9 PHE 12 HA 0.20 0.15 1.08 -0.75 4.62 5.30 2dadA9 PHE 12 HB2 0.18 -0.10 0.11 -0.04 3.15 3.30 2dadA9 PHE 12 HB3 0.16 0.28 -0.01 -0.04 3.06 3.45 2dadA9 PHE 12 HD2 0.25 0.08 -0.33 -0.04 7.28 7.24 2dadA9 PHE 12 HE2 0.12 0.01 -0.19 -0.04 7.38 7.28 2dadA9 PHE 12 HZ -0.29 -0.05 -0.15 -0.04 7.32 6.79 2dadA9 SER 13 H 0.25 0.53 0.12 -0.55 8.46 8.81 2dadA9 SER 13 HA 0.40 0.40 0.45 -0.75 4.49 4.99 2dadA9 SER 13 HB2 0.15 -0.06 0.10 -0.04 3.95 4.10 2dadA9 SER 13 HB3 0.14 -0.16 0.10 -0.04 3.93 3.98 2dadA9 GLU 14 H 0.20 0.36 -0.18 -0.55 8.60 8.44 2dadA9 GLU 14 HA 0.06 0.13 0.80 -0.75 4.29 4.52 2dadA9 GLU 14 HB2 0.09 0.08 -0.73 -0.04 2.09 1.50 2dadA9 GLU 14 HB3 0.03 0.06 -0.10 -0.04 1.99 1.95 2dadA9 GLU 14 HG2 0.06 -0.08 -0.17 -0.04 2.34 2.11 2dadA9 GLU 14 HG3 0.05 -0.08 -0.07 -0.04 2.34 2.20 2dadA9 PRO 15 HA -0.07 0.09 0.43 -0.51 4.44 4.38 2dadA9 PRO 15 HB2 -0.09 0.05 0.05 -0.04 2.28 2.26 2dadA9 PRO 15 HB3 -0.05 -0.02 0.14 -0.04 2.02 2.05 2dadA9 PRO 15 HG2 -0.04 0.04 0.02 -0.04 2.03 2.00 2dadA9 PRO 15 HG3 -0.03 0.03 0.08 -0.04 2.03 2.07 2dadA9 PRO 15 HD2 0.00 0.07 0.18 -0.04 3.68 3.89 2dadA9 PRO 15 HD3 0.00 0.16 0.21 -0.04 3.65 3.98 2dadA9 GLN 16 H -0.34 0.71 0.34 -0.55 8.47 8.65 2dadA9 GLN 16 HA -0.66 -0.01 0.38 -0.75 4.36 3.32 2dadA9 GLN 16 HB2 -0.12 0.22 -0.13 -0.04 2.15 2.08 2dadA9 GLN 16 HB3 -0.13 -0.00 0.18 -0.04 2.02 2.03 2dadA9 GLN 16 HG2 -0.13 -0.01 0.02 -0.04 2.40 2.23 2dadA9 GLN 16 HG3 -0.16 -0.03 -0.07 -0.04 2.39 2.08 2dadA9 GLN 16 HE21 -0.06 -0.01 -0.03 -0.04 6.97 6.83 2dadA9 GLN 16 HE22 -0.04 -0.01 -0.03 -0.04 7.69 7.57 2dadA9 PHE 17 H -0.65 0.08 -0.15 -0.55 8.34 7.07 2dadA9 PHE 17 HA -1.11 0.06 0.19 -0.75 4.62 3.00 2dadA9 PHE 17 HB2 -0.41 0.10 0.08 -0.04 3.15 2.88 2dadA9 PHE 17 HB3 -1.27 -0.01 0.04 -0.04 3.06 1.77 2dadA9 PHE 17 HD2 -0.40 0.09 -0.20 -0.04 7.28 6.72 2dadA9 PHE 17 HE2 -0.04 0.08 -0.16 -0.04 7.38 7.22 2dadA9 PHE 17 HZ -0.03 -0.01 -0.37 -0.04 7.32 6.87 2dadA9 GLN 18 H -0.04 0.23 -0.59 -0.55 8.47 7.53 2dadA9 GLN 18 HA 0.07 0.19 0.82 -0.75 4.36 4.68 2dadA9 GLN 18 HB2 0.00 0.20 -0.11 -0.04 2.15 2.20 2dadA9 GLN 18 HB3 0.03 -0.21 0.07 -0.04 2.02 1.87 2dadA9 GLN 18 HG2 -0.03 0.28 -0.26 -0.04 2.40 2.35 2dadA9 GLN 18 HG3 -0.01 -0.10 -0.04 -0.04 2.39 2.20 2dadA9 GLN 18 HE21 0.02 -0.07 0.02 -0.04 6.97 6.90 2dadA9 GLN 18 HE22 0.02 -0.02 0.02 -0.04 7.69 7.67 2dadA9 GLY 19 H 0.08 0.07 0.09 -0.55 8.43 8.12 2dadA9 GLY 19 HA2 0.12 0.00 0.32 -0.51 4.01 3.94 2dadA9 GLY 19 HA3 0.13 -0.01 0.41 -0.51 4.01 4.02 2dadA9 HIS 20 H 0.24 0.04 0.17 -0.55 8.41 8.32 2dadA9 HIS 20 HA -0.02 0.06 0.41 -0.75 4.63 4.32 2dadA9 HIS 20 HB2 -0.04 -0.03 0.16 -0.04 3.26 3.31 2dadA9 HIS 20 HB3 -0.23 0.06 0.00 -0.04 3.20 2.99 2dadA9 HIS 20 HD2 -0.01 -0.07 0.02 -0.04 6.97 6.87 2dadA9 HIS 20 HE1 -0.04 0.00 0.01 -0.04 7.75 7.68 2dadA9 SER 21 H -0.15 0.17 0.22 -0.55 8.46 8.16 2dadA9 SER 21 HA -0.19 0.18 0.95 -0.75 4.49 4.67 2dadA9 SER 21 HB2 -0.32 0.06 -0.02 -0.04 3.95 3.64 2dadA9 SER 21 HB3 0.25 0.14 -0.20 -0.04 3.93 4.08 2dadA9 GLN 22 H -0.45 0.74 0.25 -0.55 8.47 8.47 2dadA9 GLN 22 HA -0.52 0.13 0.91 -0.75 4.36 4.13 2dadA9 GLN 22 HB2 -0.21 -0.01 -0.00 -0.04 2.15 1.89 2dadA9 GLN 22 HB3 -0.59 0.01 -0.00 -0.04 2.02 1.39 2dadA9 GLN 22 HG2 -0.38 0.06 -0.01 -0.04 2.40 2.03 2dadA9 GLN 22 HG3 -0.69 -0.07 -0.51 -0.04 2.39 1.08 2dadA9 GLN 22 HE21 -0.62 -0.01 -0.08 -0.04 6.97 6.21 2dadA9 GLN 22 HE22 -0.19 0.06 0.01 -0.04 7.69 7.52 2dadA9 SER 23 H -0.67 0.18 0.20 -0.55 8.46 7.62 2dadA9 SER 23 HA -0.64 0.32 1.21 -0.75 4.49 4.63 2dadA9 SER 23 HB2 -0.26 0.03 -0.03 -0.04 3.95 3.65 2dadA9 SER 23 HB3 -0.66 0.02 -0.04 -0.04 3.93 3.21 2dadA9 PHE 24 H -0.28 0.73 0.28 -0.55 8.34 8.52 2dadA9 PHE 24 HA -0.02 0.10 0.99 -0.75 4.62 4.93 2dadA9 PHE 24 HB2 -0.19 -0.03 0.10 -0.04 3.15 2.98 2dadA9 PHE 24 HB3 0.15 0.15 0.00 -0.04 3.06 3.33 2dadA9 PHE 24 HD2 -0.03 0.02 -0.09 -0.04 7.28 7.13 2dadA9 PHE 24 HE2 0.12 0.02 -0.11 -0.04 7.38 7.36 2dadA9 PHE 24 HZ 0.23 -0.07 -0.09 -0.04 7.32 7.35 2dadA9 GLU 25 H 0.10 0.15 0.13 -0.55 8.60 8.43 2dadA9 GLU 25 HA 0.09 0.16 0.65 -0.75 4.29 4.44 2dadA9 GLU 25 HB2 0.06 -0.04 0.16 -0.04 2.09 2.23 2dadA9 GLU 25 HB3 0.06 0.01 0.04 -0.04 1.99 2.06 2dadA9 GLU 25 HG2 0.01 0.08 0.09 -0.04 2.34 2.48 2dadA9 GLU 25 HG3 -0.01 -0.02 -0.01 -0.04 2.34 2.26 2dadA9 GLU 26 H 0.25 0.00 -0.02 -0.55 8.60 8.29 2dadA9 GLU 26 HA 0.21 0.24 0.89 -0.75 4.29 4.87 2dadA9 GLU 26 HB2 0.16 -0.00 0.02 -0.04 2.09 2.23 2dadA9 GLU 26 HB3 0.14 -0.01 0.13 -0.04 1.99 2.21 2dadA9 GLU 26 HG2 0.11 0.06 -0.01 -0.04 2.34 2.46 2dadA9 GLU 26 HG3 0.11 -0.09 -0.21 -0.04 2.34 2.10 2dadA9 THR 27 H 0.15 0.12 0.13 -0.55 8.28 8.13 2dadA9 THR 27 HA 0.19 -0.07 0.33 -0.75 4.39 4.08 2dadA9 THR 27 HB 0.09 -0.01 0.11 -0.04 4.32 4.47 2dadA9 THR 27 HG23 0.10 0.06 0.08 -0.04 1.22 1.42 2dadA9 THR 28 H 0.25 0.12 0.12 -0.55 8.28 8.23 2dadA9 THR 28 HA 0.10 0.18 0.90 -0.75 4.39 4.81 2dadA9 THR 28 HB -0.19 -0.06 0.00 -0.04 4.32 4.03 2dadA9 THR 28 HG23 -0.20 -0.01 -0.19 -0.04 1.22 0.79 2dadA9 SER 29 H 0.00 0.10 0.22 -0.55 8.46 8.24 2dadA9 SER 29 HA -0.40 0.18 1.02 -0.75 4.49 4.53 2dadA9 SER 29 HB2 -0.26 -0.03 0.10 -0.04 3.95 3.71 2dadA9 SER 29 HB3 -0.05 0.06 -0.00 -0.04 3.93 3.90 2dadA9 GLN 30 H -0.04 -0.00 0.20 -0.55 8.47 8.08 2dadA9 GLN 30 HA -0.05 0.42 0.96 -0.75 4.36 4.93 2dadA9 GLN 30 HB2 -0.02 -0.08 0.07 -0.04 2.15 2.08 2dadA9 GLN 30 HB3 0.00 0.05 -0.01 -0.04 2.02 2.02 2dadA9 GLN 30 HG2 -0.05 0.05 0.12 -0.04 2.40 2.47 2dadA9 GLN 30 HG3 -0.09 -0.03 -0.22 -0.04 2.39 2.01 2dadA9 GLN 30 HE21 -0.01 0.04 0.01 -0.04 6.97 6.97 2dadA9 GLN 30 HE22 -0.01 -0.00 -0.00 -0.04 7.69 7.64 2dadA9 ILE 31 H 0.00 0.38 0.19 -0.55 8.25 8.27 2dadA9 ILE 31 HA 0.13 0.04 0.48 -0.75 4.18 4.07 2dadA9 ILE 31 HB 0.02 -0.01 0.01 -0.04 1.89 1.87 2dadA9 ILE 31 HG12 -0.01 0.05 -0.47 -0.04 1.49 1.03 2dadA9 ILE 31 HG13 -0.01 0.27 -0.48 -0.04 1.21 0.95 2dadA9 ILE 31 HG23 0.20 -0.00 -0.12 -0.04 0.93 0.96 2dadA9 ILE 31 HD13 -0.14 -0.04 -0.36 -0.04 0.88 0.31 2dadA9 ASP 32 H 0.37 0.16 0.11 -0.55 8.40 8.49 2dadA9 ASP 32 HA 0.13 0.03 0.39 -0.75 4.63 4.42 2dadA9 ASP 32 HB2 0.22 0.00 0.17 -0.04 2.71 3.06 2dadA9 ASP 32 HB3 0.11 0.04 0.04 -0.04 2.70 2.84 2dadA9 ASP 33 H 0.09 0.16 0.28 -0.55 8.40 8.37 2dadA9 ASP 33 HA 0.05 0.02 0.33 -0.75 4.63 4.28 2dadA9 ASP 33 HB2 0.07 -0.06 -0.13 -0.04 2.71 2.53 2dadA9 ASP 33 HB3 0.10 0.13 0.06 -0.04 2.70 2.94 2dadA9 SER 34 H 0.08 0.54 -0.44 -0.55 8.46 8.09 2dadA9 SER 34 HA -0.01 0.04 0.12 -0.75 4.49 3.89 2dadA9 SER 34 HB2 -0.03 0.04 0.01 -0.04 3.95 3.94 2dadA9 SER 34 HB3 0.01 -0.09 -0.13 -0.04 3.93 3.68 2dadA9 PHE 35 H 0.25 0.23 -0.64 -0.55 8.34 7.64 2dadA9 PHE 35 HA -0.02 -0.02 0.35 -0.75 4.62 4.18 2dadA9 PHE 35 HB2 0.01 -0.07 0.03 -0.04 3.15 3.08 2dadA9 PHE 35 HB3 0.04 0.21 0.07 -0.04 3.06 3.34 2dadA9 PHE 35 HD2 0.06 0.05 -0.11 -0.04 7.28 7.24 2dadA9 PHE 35 HE2 0.17 -0.07 -0.21 -0.04 7.38 7.22 2dadA9 PHE 35 HZ 0.09 -0.07 -0.19 -0.04 7.32 7.11 2dadA9 SER 36 H -0.02 0.04 0.22 -0.55 8.46 8.16 2dadA9 SER 36 HA -0.33 0.02 0.37 -0.75 4.49 3.80 2dadA9 SER 36 HB2 -0.15 0.04 0.08 -0.04 3.95 3.87 2dadA9 SER 36 HB3 -0.08 0.00 0.15 -0.04 3.93 3.95 2dadA9 THR 37 H -0.45 0.26 0.19 -0.55 8.28 7.73 2dadA9 THR 37 HA 0.03 0.24 0.69 -0.75 4.39 4.59 2dadA9 THR 37 HB -0.63 -0.10 -0.01 -0.04 4.32 3.53 2dadA9 THR 37 HG23 0.28 -0.02 -0.16 -0.04 1.22 1.29 2dadA9 LYS 38 H 0.06 0.46 0.05 -0.55 8.42 8.44 2dadA9 LYS 38 HA -0.03 0.10 0.80 -0.75 4.32 4.43 2dadA9 LYS 38 HB2 0.01 0.12 -0.01 -0.04 1.87 1.95 2dadA9 LYS 38 HB3 -0.01 -0.12 0.02 -0.04 1.79 1.64 2dadA9 LYS 38 HG2 -0.03 -0.11 0.09 -0.04 1.46 1.36 2dadA9 LYS 38 HG3 -0.05 0.04 -0.05 -0.04 1.46 1.35 2dadA9 LYS 38 HD2 -0.01 0.16 0.09 -0.04 1.69 1.89 2dadA9 LYS 38 HD3 -0.02 -0.06 0.07 -0.04 1.68 1.64 2dadA9 LYS 38 HE2 -0.04 0.00 -0.01 -0.04 2.99 2.90 2dadA9 LYS 38 HE3 -0.02 0.02 0.01 -0.04 2.99 2.96 2dadA9 SER 39 H 0.15 0.33 0.05 -0.55 8.46 8.45 2dadA9 SER 39 HA 0.13 0.16 0.69 -0.75 4.49 4.72 2dadA9 SER 39 HB2 -0.09 0.31 0.20 -0.04 3.95 4.33 2dadA9 SER 39 HB3 -0.14 0.07 -0.04 -0.04 3.93 3.77 2dadA9 CYS 40 H 0.35 0.40 0.26 -0.55 8.50 8.97 2dadA9 CYS 40 HA 0.46 0.19 0.86 -0.75 4.58 5.35 2dadA9 CYS 40 HB2 0.18 -0.07 -0.01 -0.04 2.97 3.03 2dadA9 CYS 40 HB3 0.25 0.02 -0.29 -0.04 2.97 2.91 2dadA9 ARG 41 H 0.25 0.19 0.11 -0.55 8.46 8.46 2dadA9 ARG 41 HA 0.28 0.11 0.92 -0.75 4.34 4.90 2dadA9 ARG 41 HB2 0.48 0.07 -0.16 -0.04 1.90 2.24 2dadA9 ARG 41 HB3 0.21 -0.09 0.15 -0.04 1.80 2.03 2dadA9 ARG 41 HG2 0.05 0.06 -0.08 -0.04 1.67 1.67 2dadA9 ARG 41 HG3 -0.01 -0.03 0.02 -0.04 1.67 1.61 2dadA9 ARG 41 HD2 -0.08 -0.02 -0.08 -0.04 3.22 3.00 2dadA9 ARG 41 HD3 -0.01 0.01 -0.08 -0.04 3.22 3.10 2dadA9 VAL 42 H 0.19 0.37 0.22 -0.55 8.24 8.47 2dadA9 VAL 42 HA -0.00 0.18 0.91 -0.75 4.13 4.46 2dadA9 VAL 42 HB 0.21 -0.05 0.04 -0.04 2.12 2.28 2dadA9 VAL 42 HG13 0.33 -0.10 -0.16 -0.04 0.97 1.01 2dadA9 VAL 42 HG23 0.25 -0.04 -0.18 -0.04 0.95 0.94 2dadA9 SER 43 H 0.10 0.38 0.12 -0.55 8.46 8.51 2dadA9 SER 43 HA 0.07 -0.03 0.66 -0.75 4.49 4.43 2dadA9 SER 43 HB2 0.02 0.08 -0.07 -0.04 3.95 3.93 2dadA9 SER 43 HB3 0.03 0.00 -0.00 -0.04 3.93 3.92 2dadA9 GLY 44 H 0.12 0.03 0.16 -0.55 8.43 8.20 2dadA9 GLY 44 HA2 0.13 0.02 0.46 -0.51 4.01 4.12 2dadA9 GLY 44 HA3 0.14 0.28 0.95 -0.51 4.01 4.87 2dadA9 GLY 45 H 0.18 -0.05 0.16 -0.55 8.43 8.17 2dadA9 GLY 45 HA2 0.15 -0.07 0.44 -0.51 4.01 4.02 2dadA9 GLY 45 HA3 0.36 0.28 0.86 -0.51 4.01 5.00 2dadA9 SER 46 H 0.06 0.19 0.23 -0.55 8.46 8.39 2dadA9 SER 46 HA 0.27 0.36 0.73 -0.75 4.49 5.09 2dadA9 SER 46 HB2 -0.00 -0.01 0.07 -0.04 3.95 3.96 2dadA9 SER 46 HB3 0.08 -0.09 0.07 -0.04 3.93 3.94 2dadA9 TRP 47 H 0.28 0.28 0.32 -0.55 7.97 8.30 2dadA9 TRP 47 HA 0.09 0.19 0.88 -0.75 4.62 5.02 2dadA9 TRP 47 HB2 0.06 0.02 -0.03 -0.04 3.23 3.24 2dadA9 TRP 47 HB3 0.04 0.00 -0.15 -0.04 3.23 3.07 2dadA9 TRP 47 HD1 0.17 0.11 -0.59 -0.04 7.22 6.87 2dadA9 TRP 47 HE1 -0.02 0.02 -0.39 -0.04 10.20 9.77 2dadA9 TRP 47 HE3 0.09 -0.05 -0.20 -0.04 7.59 7.39 2dadA9 TRP 47 HZ2 -0.40 0.14 -0.32 -0.04 7.44 6.82 2dadA9 TRP 47 HZ3 0.11 -0.06 -0.22 -0.04 7.13 6.92 2dadA9 TRP 47 HH2 0.06 0.05 -0.58 -0.04 7.19 6.68 2dadA9 VAL 48 H 0.05 0.48 0.22 -0.55 8.24 8.44 2dadA9 VAL 48 HA -0.13 0.24 0.69 -0.75 4.13 4.18 2dadA9 VAL 48 HB -0.16 -0.04 -0.02 -0.04 2.12 1.86 2dadA9 VAL 48 HG13 -0.56 -0.01 -0.23 -0.04 0.97 0.12 2dadA9 VAL 48 HG23 -0.09 0.01 -0.10 -0.04 0.95 0.74 2dadA9 VAL 49 H -0.28 0.47 0.16 -0.55 8.24 8.04 2dadA9 VAL 49 HA -0.12 0.32 1.07 -0.75 4.13 4.65 2dadA9 VAL 49 HB -0.77 -0.03 -0.06 -0.04 2.12 1.22 2dadA9 VAL 49 HG13 -0.52 0.02 -0.20 -0.04 0.97 0.23 2dadA9 VAL 49 HG23 -0.44 -0.02 0.12 -0.04 0.95 0.57 2dadA9 TYR 50 H 0.24 0.47 0.21 -0.55 8.29 8.67 2dadA9 TYR 50 HA 0.13 0.39 0.99 -0.75 4.56 5.31 2dadA9 TYR 50 HB2 0.08 -0.00 0.09 -0.04 3.06 3.19 2dadA9 TYR 50 HB3 0.07 0.26 -0.09 -0.04 2.98 3.18 2dadA9 TYR 50 HD2 0.11 0.13 -0.35 -0.04 7.15 7.00 2dadA9 TYR 50 HE2 0.10 0.01 -0.32 -0.04 6.85 6.60 2dadA9 ASP 51 H 0.26 0.35 0.24 -0.55 8.40 8.70 2dadA9 ASP 51 HA 0.18 0.26 0.58 -0.75 4.63 4.90 2dadA9 ASP 51 HB2 0.11 0.03 0.16 -0.04 2.71 2.96 2dadA9 ASP 51 HB3 0.23 -0.01 0.11 -0.04 2.70 2.98 2dadA9 GLY 52 H 0.17 0.20 -0.16 -0.55 8.43 8.09 2dadA9 GLY 52 HA2 0.03 0.19 0.87 -0.51 4.01 4.60 2dadA9 GLY 52 HA3 0.04 0.02 0.15 -0.51 4.01 3.70 2dadA9 GLU 53 H -0.02 0.12 0.11 -0.55 8.60 8.27 2dadA9 GLU 53 HA -0.11 0.17 0.53 -0.75 4.29 4.13 2dadA9 GLU 53 HB2 -0.06 -0.01 0.09 -0.04 2.09 2.07 2dadA9 GLU 53 HB3 -0.10 0.02 0.06 -0.04 1.99 1.93 2dadA9 GLU 53 HG2 -0.05 0.04 0.07 -0.04 2.34 2.36 2dadA9 GLU 53 HG3 -0.03 -0.01 -0.00 -0.04 2.34 2.26 2dadA9 ASN 54 H -0.34 0.37 0.21 -0.55 8.53 8.22 2dadA9 ASN 54 HA -0.67 0.03 0.34 -0.75 4.76 3.70 2dadA9 ASN 54 HB2 -0.13 0.22 -0.11 -0.04 2.88 2.82 2dadA9 ASN 54 HB3 -0.13 0.01 0.17 -0.04 2.79 2.80 2dadA9 ASN 54 HD21 -0.07 -0.01 -0.02 -0.04 7.03 6.88 2dadA9 ASN 54 HD22 -0.07 0.02 0.00 -0.04 7.74 7.66 2dadA9 PHE 55 H -0.64 0.09 -0.17 -0.55 8.34 7.07 2dadA9 PHE 55 HA -1.00 -0.01 0.17 -0.75 4.62 3.03 2dadA9 PHE 55 HB2 -0.39 0.14 0.12 -0.04 3.15 2.98 2dadA9 PHE 55 HB3 -1.20 -0.04 0.01 -0.04 3.06 1.80 2dadA9 PHE 55 HD2 -0.27 0.05 -0.20 -0.04 7.28 6.81 2dadA9 PHE 55 HE2 -0.03 0.26 0.05 -0.04 7.38 7.63 2dadA9 PHE 55 HZ -0.03 -0.04 -0.12 -0.04 7.32 7.10 2dadA9 THR 56 H -0.10 0.12 -0.60 -0.55 8.28 7.15 2dadA9 THR 56 HA -0.01 0.22 0.78 -0.75 4.39 4.62 2dadA9 THR 56 HB -0.00 -0.10 0.02 -0.04 4.32 4.20 2dadA9 THR 56 HG23 -0.05 0.01 -0.17 -0.04 1.22 0.97 2dadA9 GLY 57 H 0.03 0.13 0.10 -0.55 8.43 8.14 2dadA9 GLY 57 HA2 0.04 0.03 0.31 -0.51 4.01 3.88 2dadA9 GLY 57 HA3 0.08 0.04 0.59 -0.51 4.01 4.20 2dadA9 ASN 58 H 0.08 0.06 0.18 -0.55 8.53 8.30 2dadA9 ASN 58 HA -0.07 0.12 0.54 -0.75 4.76 4.59 2dadA9 ASN 58 HB2 0.07 -0.03 0.07 -0.04 2.88 2.96 2dadA9 ASN 58 HB3 -0.35 0.07 0.05 -0.04 2.79 2.53 2dadA9 ASN 58 HD21 0.18 0.02 0.03 -0.04 7.03 7.21 2dadA9 ASN 58 HD22 0.07 0.02 0.02 -0.04 7.74 7.80 2dadA9 GLN 59 H -0.33 0.18 0.15 -0.55 8.47 7.93 2dadA9 GLN 59 HA -0.34 0.23 0.79 -0.75 4.36 4.29 2dadA9 GLN 59 HB2 -0.43 -0.06 -0.16 -0.04 2.15 1.46 2dadA9 GLN 59 HB3 0.10 0.09 -0.24 -0.04 2.02 1.93 2dadA9 GLN 59 HG2 -0.15 -0.05 0.12 -0.04 2.40 2.28 2dadA9 GLN 59 HG3 -0.15 -0.03 -0.12 -0.04 2.39 2.06 2dadA9 GLN 59 HE21 -0.05 -0.02 -0.01 -0.04 6.97 6.85 2dadA9 GLN 59 HE22 0.00 0.01 -0.04 -0.04 7.69 7.63 2dadA9 TYR 60 H -0.20 0.35 0.11 -0.55 8.29 8.00 2dadA9 TYR 60 HA -0.10 0.14 0.98 -0.75 4.56 4.82 2dadA9 TYR 60 HB2 -0.17 -0.00 0.15 -0.04 3.06 2.99 2dadA9 TYR 60 HB3 -0.10 0.11 0.04 -0.04 2.98 3.00 2dadA9 TYR 60 HD2 -0.05 0.22 -0.03 -0.04 7.15 7.24 2dadA9 TYR 60 HE2 0.02 -0.02 -0.10 -0.04 6.85 6.72 2dadA9 VAL 61 H -0.03 0.13 0.11 -0.55 8.24 7.89 2dadA9 VAL 61 HA -0.04 0.21 0.58 -0.75 4.13 4.13 2dadA9 VAL 61 HB 0.00 -0.07 -0.00 -0.04 2.12 2.01 2dadA9 VAL 61 HG13 -0.06 0.00 -0.08 -0.04 0.97 0.79 2dadA9 VAL 61 HG23 0.01 0.01 -0.10 -0.04 0.95 0.83 2dadA9 LEU 62 H 0.08 0.05 0.25 -0.55 8.37 8.19 2dadA9 LEU 62 HA -0.01 0.19 0.89 -0.75 4.35 4.67 2dadA9 LEU 62 HB2 0.14 -0.12 0.13 -0.04 1.64 1.76 2dadA9 LEU 62 HB3 -0.01 0.06 0.03 -0.04 1.64 1.67 2dadA9 LEU 62 HG -0.09 0.09 -0.48 -0.04 1.64 1.12 2dadA9 LEU 62 HD13 -0.10 -0.04 -0.15 -0.04 0.93 0.59 2dadA9 LEU 62 HD23 -0.37 0.06 -0.04 -0.04 0.89 0.50 2dadA9 GLU 63 H 0.23 0.20 0.10 -0.55 8.60 8.59 2dadA9 GLU 63 HA 0.15 0.04 0.57 -0.75 4.29 4.29 2dadA9 GLU 63 HB2 0.19 0.07 0.01 -0.04 2.09 2.32 2dadA9 GLU 63 HB3 0.10 0.01 0.06 -0.04 1.99 2.12 2dadA9 GLU 63 HG2 0.08 -0.04 -0.04 -0.04 2.34 2.30 2dadA9 GLU 63 HG3 0.11 0.04 -0.01 -0.04 2.34 2.44 2dadA9 GLU 64 H 0.11 0.06 0.09 -0.55 8.60 8.31 2dadA9 GLU 64 HA 0.11 0.06 0.33 -0.75 4.29 4.04 2dadA9 GLU 64 HB2 0.08 -0.07 0.15 -0.04 2.09 2.21 2dadA9 GLU 64 HB3 0.02 0.02 0.16 -0.04 1.99 2.15 2dadA9 GLU 64 HG2 0.02 0.23 -0.01 -0.04 2.34 2.54 2dadA9 GLU 64 HG3 0.09 -0.27 0.04 -0.04 2.34 2.16 2dadA9 GLY 65 H 0.01 0.25 0.35 -0.55 8.43 8.48 2dadA9 GLY 65 HA2 -0.34 -0.01 0.40 -0.51 4.01 3.55 2dadA9 GLY 65 HA3 -0.34 0.10 0.37 -0.51 4.01 3.63 2dadA9 HIS 66 H -0.84 0.13 0.15 -0.55 8.41 7.30 2dadA9 HIS 66 HA 0.03 0.11 0.75 -0.75 4.63 4.77 2dadA9 HIS 66 HB2 0.10 0.02 0.00 -0.04 3.26 3.35 2dadA9 HIS 66 HB3 -0.16 0.03 0.09 -0.04 3.20 3.12 2dadA9 HIS 66 HD2 -0.10 0.03 0.04 -0.04 6.97 6.89 2dadA9 HIS 66 HE1 -0.03 0.01 0.06 -0.04 7.75 7.74 2dadA9 TYR 67 H 0.41 0.46 0.35 -0.55 8.29 8.95 2dadA9 TYR 67 HA 0.17 0.13 0.83 -0.75 4.56 4.94 2dadA9 TYR 67 HB2 0.19 -0.02 0.26 -0.04 3.06 3.45 2dadA9 TYR 67 HB3 0.11 0.10 0.10 -0.04 2.98 3.24 2dadA9 TYR 67 HD2 0.11 -0.07 -0.15 -0.04 7.15 7.00 2dadA9 TYR 67 HE2 0.07 0.17 -0.09 -0.04 6.85 6.97 2dadA9 PRO 68 HA -0.96 0.04 0.48 -0.51 4.44 3.48 2dadA9 PRO 68 HB2 -0.17 -0.01 0.02 -0.04 2.28 2.07 2dadA9 PRO 68 HB3 -0.20 0.07 0.10 -0.04 2.02 1.95 2dadA9 PRO 68 HG2 0.00 -0.07 0.13 -0.04 2.03 2.05 2dadA9 PRO 68 HG3 0.00 0.08 0.11 -0.04 2.03 2.18 2dadA9 PRO 68 HD2 0.14 0.06 0.34 -0.04 3.68 4.19 2dadA9 PRO 68 HD3 0.15 0.42 0.22 -0.04 3.65 4.40 2dadA9 CYS 69 H 0.04 0.17 -0.00 -0.55 8.50 8.15 2dadA9 CYS 69 HA -0.03 0.24 0.74 -0.75 4.58 4.77 2dadA9 CYS 69 HB2 -0.00 -0.04 0.01 -0.04 2.97 2.90 2dadA9 CYS 69 HB3 -0.01 -0.13 0.17 -0.04 2.97 2.96 2dadA9 LEU 70 H 0.00 0.09 0.20 -0.55 8.37 8.12 2dadA9 LEU 70 HA 0.03 0.15 0.53 -0.75 4.35 4.30 2dadA9 LEU 70 HB2 -0.01 -0.14 0.16 -0.04 1.64 1.61 2dadA9 LEU 70 HB3 -0.02 0.23 -0.15 -0.04 1.64 1.66 2dadA9 LEU 70 HG 0.01 0.24 0.21 -0.04 1.64 2.06 2dadA9 LEU 70 HD13 -0.06 0.07 0.16 -0.04 0.93 1.06 2dadA9 LEU 70 HD23 0.07 0.02 -0.01 -0.04 0.89 0.93 2dadA9 SER 71 H 0.01 0.05 0.00 -0.55 8.46 7.97 2dadA9 SER 71 HA 0.01 0.20 0.28 -0.75 4.49 4.22 2dadA9 SER 71 HB2 0.01 -0.02 0.11 -0.04 3.95 4.01 2dadA9 SER 71 HB3 0.03 -0.05 0.02 -0.04 3.93 3.89 2dadA9 ALA 72 H 0.07 -0.00 -0.33 -0.55 8.40 7.59 2dadA9 ALA 72 HA 0.12 0.04 0.33 -0.75 4.34 4.07 2dadA9 ALA 72 HB3 0.22 -0.00 0.04 -0.04 1.41 1.63 2dadA9 MET 73 H 0.07 0.22 -0.38 -0.55 8.47 7.83 2dadA9 MET 73 HA -0.32 0.02 0.54 -0.75 4.52 3.99 2dadA9 MET 73 HB2 -0.10 0.07 0.18 -0.04 2.15 2.25 2dadA9 MET 73 HB3 -0.32 -0.04 0.08 -0.04 2.03 1.70 2dadA9 MET 73 HG2 -0.93 -0.06 0.01 -0.04 2.63 1.61 2dadA9 MET 73 HG3 -0.05 -0.04 0.08 -0.04 2.56 2.50 2dadA9 MET 73 HE3 0.09 -0.01 -0.16 -0.04 2.10 1.98 2dadA9 GLY 74 H -0.00 0.54 -0.15 -0.55 8.43 8.28 2dadA9 GLY 74 HA2 0.01 0.02 0.33 -0.51 4.01 3.87 2dadA9 GLY 74 HA3 0.01 0.12 0.84 -0.51 4.01 4.47 2dadA9 CYS 75 H -0.10 0.08 -0.37 -0.55 8.50 7.57 2dadA9 CYS 75 HA -0.36 0.03 0.30 -0.75 4.58 3.80 2dadA9 CYS 75 HB2 -0.06 -0.05 0.02 -0.04 2.97 2.84 2dadA9 CYS 75 HB3 -0.14 0.04 -0.00 -0.04 2.97 2.83 2dadA9 PRO 76 HA -0.03 0.13 0.40 -0.51 4.44 4.43 2dadA9 PRO 76 HB2 -0.03 0.07 -0.14 -0.04 2.28 2.13 2dadA9 PRO 76 HB3 -0.02 0.03 0.06 -0.04 2.02 2.05 2dadA9 PRO 76 HG2 -0.08 -0.02 -0.11 -0.04 2.03 1.78 2dadA9 PRO 76 HG3 -0.04 0.03 -0.00 -0.04 2.03 1.98 2dadA9 PRO 76 HD2 -0.32 0.03 0.15 -0.04 3.68 3.50 2dadA9 PRO 76 HD3 -0.21 0.16 0.13 -0.04 3.65 3.70 2dadA9 PRO 77 HA -0.03 0.00 0.45 -0.51 4.44 4.35 2dadA9 PRO 77 HB2 -0.02 0.04 0.17 -0.04 2.28 2.43 2dadA9 PRO 77 HB3 -0.02 -0.01 0.14 -0.04 2.02 2.09 2dadA9 PRO 77 HG2 -0.01 0.05 0.15 -0.04 2.03 2.17 2dadA9 PRO 77 HG3 -0.01 0.03 0.11 -0.04 2.03 2.12 2dadA9 PRO 77 HD2 -0.02 0.10 0.16 -0.04 3.68 3.87 2dadA9 PRO 77 HD3 -0.02 0.15 0.18 -0.04 3.65 3.92 2dadA9 GLY 78 H -0.06 0.20 0.33 -0.55 8.43 8.35 2dadA9 GLY 78 HA2 -0.07 0.01 0.29 -0.51 4.01 3.73 2dadA9 GLY 78 HA3 -0.04 0.19 0.93 -0.51 4.01 4.58 2dadA9 ALA 79 H -0.11 0.07 0.19 -0.55 8.40 8.00 2dadA9 ALA 79 HA -0.08 0.15 0.76 -0.75 4.34 4.42 2dadA9 ALA 79 HB3 -0.07 0.04 0.00 -0.04 1.41 1.33 2dadA9 THR 80 H -0.08 0.18 0.08 -0.55 8.28 7.91 2dadA9 THR 80 HA -0.46 0.08 0.90 -0.75 4.39 4.16 2dadA9 THR 80 HB -0.08 -0.02 0.11 -0.04 4.32 4.29 2dadA9 THR 80 HG23 -0.15 0.03 -0.19 -0.04 1.22 0.87 2dadA9 PHE 81 H -0.85 0.15 -0.04 -0.55 8.34 7.04 2dadA9 PHE 81 HA 0.00 0.14 0.32 -0.75 4.62 4.33 2dadA9 PHE 81 HB2 -0.11 -0.01 -0.12 -0.04 3.15 2.87 2dadA9 PHE 81 HB3 -0.00 0.01 -0.07 -0.04 3.06 2.95 2dadA9 PHE 81 HD2 -0.05 -0.02 -0.25 -0.04 7.28 6.92 2dadA9 PHE 81 HE2 -0.08 -0.02 -0.19 -0.04 7.38 7.05 2dadA9 PHE 81 HZ -0.07 0.01 -0.15 -0.04 7.32 7.07 2dadA9 LYS 82 H 0.18 0.73 0.33 -0.55 8.42 9.10 2dadA9 LYS 82 HA 0.01 0.08 0.85 -0.75 4.32 4.51 2dadA9 LYS 82 HB2 0.05 0.18 -0.50 -0.04 1.87 1.56 2dadA9 LYS 82 HB3 -0.01 -0.16 -0.17 -0.04 1.79 1.42 2dadA9 LYS 82 HG2 0.00 0.01 -0.25 -0.04 1.46 1.17 2dadA9 LYS 82 HG3 0.04 0.39 -0.22 -0.04 1.46 1.63 2dadA9 LYS 82 HD2 0.00 -0.19 -0.06 -0.04 1.69 1.41 2dadA9 LYS 82 HD3 -0.01 -0.11 -0.04 -0.04 1.68 1.48 2dadA9 LYS 82 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2dadA9 LYS 82 HE3 0.01 0.20 0.05 -0.04 2.99 3.20 2dadA9 SER 83 H 0.17 0.27 0.24 -0.55 8.46 8.60 2dadA9 SER 83 HA -0.01 0.07 0.49 -0.75 4.49 4.28 2dadA9 SER 83 HB2 -0.15 0.15 0.13 -0.04 3.95 4.04 2dadA9 SER 83 HB3 -0.29 0.08 0.08 -0.04 3.93 3.76 2dadA9 LEU 84 H 0.21 0.49 0.10 -0.55 8.37 8.62 2dadA9 LEU 84 HA 0.28 0.50 1.05 -0.75 4.35 5.43 2dadA9 LEU 84 HB2 0.24 -0.17 0.03 -0.04 1.64 1.69 2dadA9 LEU 84 HB3 0.48 0.02 0.01 -0.04 1.64 2.11 2dadA9 LEU 84 HG -0.13 -0.13 -0.51 -0.04 1.64 0.83 2dadA9 LEU 84 HD13 -0.75 0.00 -0.17 -0.04 0.93 -0.02 2dadA9 LEU 84 HD23 0.05 0.07 -0.21 -0.04 0.89 0.75 2dadA9 ARG 85 H 0.27 0.36 0.16 -0.55 8.46 8.71 2dadA9 ARG 85 HA -0.02 0.09 0.78 -0.75 4.34 4.44 2dadA9 ARG 85 HB2 0.22 0.06 -0.26 -0.04 1.90 1.88 2dadA9 ARG 85 HB3 0.01 -0.10 0.09 -0.04 1.80 1.76 2dadA9 ARG 85 HG2 -0.20 0.04 -0.23 -0.04 1.67 1.23 2dadA9 ARG 85 HG3 -0.29 0.04 0.01 -0.04 1.67 1.39 2dadA9 ARG 85 HD2 -0.20 0.03 -0.09 -0.04 3.22 2.91 2dadA9 ARG 85 HD3 -0.06 -0.05 -0.10 -0.04 3.22 2.97 2dadA9 PHE 86 H -0.38 0.10 0.01 -0.55 8.34 7.52 2dadA9 PHE 86 HA -2.21 0.12 0.47 -0.75 4.62 2.24 2dadA9 PHE 86 HB2 -2.27 0.06 -0.11 -0.04 3.15 0.79 2dadA9 PHE 86 HB3 -0.63 -0.10 0.09 -0.04 3.06 2.38 2dadA9 PHE 86 HD2 -0.69 0.02 -0.10 -0.04 7.28 6.47 2dadA9 PHE 86 HE2 -0.01 0.08 -0.03 -0.04 7.38 7.38 2dadA9 PHE 86 HZ 0.01 0.00 -0.33 -0.04 7.32 6.97 2dadA9 ILE 87 H -0.57 0.68 0.33 -0.55 8.25 8.14 2dadA9 ILE 87 HA -0.45 0.06 0.58 -0.75 4.18 3.61 2dadA9 ILE 87 HB -0.17 -0.16 0.11 -0.04 1.89 1.64 2dadA9 ILE 87 HG12 -0.17 0.01 -0.14 -0.04 1.49 1.15 2dadA9 ILE 87 HG13 -0.23 0.17 -0.08 -0.04 1.21 1.04 2dadA9 ILE 87 HG23 -0.16 0.02 -0.15 -0.04 0.93 0.60 2dadA9 ILE 87 HD13 -0.05 -0.06 -0.28 -0.04 0.88 0.46 2dadA9 SER 88 H -0.66 0.21 0.14 -0.55 8.46 7.60 2dadA9 SER 88 HA -0.68 0.05 0.34 -0.75 4.49 3.44 2dadA9 SER 88 HB2 -0.22 0.04 0.02 -0.04 3.95 3.75 2dadA9 SER 88 HB3 -0.52 0.01 0.10 -0.04 3.93 3.48 2dadA9 GLY 89 H -0.08 0.17 0.14 -0.55 8.43 8.12 2dadA9 GLY 89 HA2 -0.06 0.18 0.86 -0.51 4.01 4.48 2dadA9 GLY 89 HA3 -0.02 -0.03 0.40 -0.51 4.01 3.85 2dadA9 PRO 90 HA 0.02 0.07 0.48 -0.51 4.44 4.49 2dadA9 PRO 90 HB2 0.04 0.06 0.12 -0.04 2.28 2.46 2dadA9 PRO 90 HB3 0.02 0.02 0.13 -0.04 2.02 2.16 2dadA9 PRO 90 HG2 0.07 -0.00 0.19 -0.04 2.03 2.25 2dadA9 PRO 90 HG3 0.04 0.02 0.14 -0.04 2.03 2.20 2dadA9 PRO 90 HD2 0.06 0.01 0.25 -0.04 3.68 3.95 2dadA9 PRO 90 HD3 0.02 0.12 0.20 -0.04 3.65 3.95 2dadA9 SER 91 H 0.02 0.19 0.25 -0.55 8.46 8.37 2dadA9 SER 91 HA 0.06 0.22 0.81 -0.75 4.49 4.83 2dadA9 SER 91 HB2 0.05 -0.05 0.13 -0.04 3.95 4.03 2dadA9 SER 91 HB3 0.04 0.04 -0.05 -0.04 3.93 3.92 2dadA9 SER 92 H 0.04 0.15 0.13 -0.55 8.46 8.23 2dadA9 SER 92 HA 0.02 0.05 0.55 -0.75 4.49 4.36 2dadA9 SER 92 HB2 0.03 0.04 0.10 -0.04 3.95 4.08 2dadA9 SER 92 HB3 0.03 0.03 0.13 -0.04 3.93 4.08 2dadA9 GLY 93 H 0.01 0.15 0.11 -0.55 8.43 8.16 2dadA9 GLY 93 HA2 0.01 0.15 0.32 -0.51 4.01 3.98 2dadA9 GLY 93 HA3 0.01 0.03 0.20 -0.51 4.01 3.74