============================================================================= 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 -2.763 -5.892 9.188 -99.200 -91.000 PHE 12 1.000 -5.761 -9.065 7.106 -99.200 -91.000 PHE 17 1.000 -10.305 -8.004 3.663 -99.200 -91.000 HIS 20 0.900 -0.829 -17.248 11.938 -99.200 -91.000 PHE 24 1.000 5.452 -7.795 5.810 -99.200 -91.000 PHE 35 1.000 1.841 -14.005 5.342 -99.200 -91.000 TRP 47 1.040 1.997 -0.590 0.655 -99.200 -91.000 TRP6 47 1.020 3.889 -1.205 1.924 -99.200 -91.000 TYR 50 0.840 8.183 -6.465 -6.543 -99.200 -91.000 PHE 55 1.000 12.891 -5.862 -2.968 -99.200 -91.000 TYR 60 0.840 1.104 -10.352 -9.898 -99.200 -91.000 HIS 66 0.900 -10.924 -2.149 4.049 -99.200 -91.000 TYR 67 0.840 -7.058 -4.787 -3.362 -99.200 -91.000 PHE 81 1.000 0.703 -11.097 -3.009 -99.200 -91.000 PHE 86 1.000 4.717 3.667 1.457 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dadA16 GLY 1 HA2 0.01 -0.04 0.16 -0.51 4.01 3.63 2dadA16 GLY 1 HA3 0.01 -0.10 0.20 -0.51 4.01 3.61 2dadA16 SER 2 H 0.02 0.06 0.06 -0.55 8.46 8.05 2dadA16 SER 2 HA 0.02 0.04 0.44 -0.75 4.49 4.23 2dadA16 SER 2 HB2 0.02 -0.00 -0.00 -0.04 3.95 3.93 2dadA16 SER 2 HB3 0.02 0.03 0.02 -0.04 3.93 3.96 2dadA16 SER 3 H 0.02 0.09 0.15 -0.55 8.46 8.17 2dadA16 SER 3 HA 0.03 0.13 0.54 -0.75 4.49 4.44 2dadA16 SER 3 HB2 0.03 -0.01 0.17 -0.04 3.95 4.09 2dadA16 SER 3 HB3 0.03 -0.05 -0.00 -0.04 3.93 3.86 2dadA16 GLY 4 H 0.05 0.23 0.06 -0.55 8.43 8.22 2dadA16 GLY 4 HA2 0.08 0.22 0.83 -0.51 4.01 4.63 2dadA16 GLY 4 HA3 0.08 -0.04 0.28 -0.51 4.01 3.82 2dadA16 SER 5 H 0.07 0.16 -0.14 -0.55 8.46 8.00 2dadA16 SER 5 HA 0.10 0.25 0.74 -0.75 4.49 4.82 2dadA16 SER 5 HB2 0.07 0.06 0.00 -0.04 3.95 4.03 2dadA16 SER 5 HB3 0.05 -0.02 -0.01 -0.04 3.93 3.91 2dadA16 SER 6 H 0.09 -0.02 0.11 -0.55 8.46 8.09 2dadA16 SER 6 HA 0.18 0.14 0.62 -0.75 4.49 4.68 2dadA16 SER 6 HB2 0.04 0.09 0.13 -0.04 3.95 4.16 2dadA16 SER 6 HB3 0.06 -0.06 0.11 -0.04 3.93 4.00 2dadA16 GLY 7 H 0.11 -0.24 -0.22 -0.55 8.43 7.54 2dadA16 GLY 7 HA2 0.21 0.07 0.60 -0.51 4.01 4.38 2dadA16 GLY 7 HA3 -0.05 0.16 0.46 -0.51 4.01 4.07 2dadA16 GLN 8 H 0.19 0.41 0.14 -0.55 8.47 8.66 2dadA16 GLN 8 HA -0.07 0.13 0.60 -0.75 4.36 4.26 2dadA16 GLN 8 HB2 -0.02 0.09 -0.23 -0.04 2.15 1.95 2dadA16 GLN 8 HB3 -0.02 -0.02 -0.05 -0.04 2.02 1.89 2dadA16 GLN 8 HG2 -0.14 0.04 -0.35 -0.04 2.40 1.91 2dadA16 GLN 8 HG3 -0.11 -0.04 -0.10 -0.04 2.39 2.11 2dadA16 GLN 8 HE21 -0.09 -0.02 -0.14 -0.04 6.97 6.68 2dadA16 GLN 8 HE22 0.00 -0.01 -0.10 -0.04 7.69 7.54 2dadA16 ILE 9 H -0.85 0.32 0.16 -0.55 8.25 7.33 2dadA16 ILE 9 HA -0.45 0.42 1.09 -0.75 4.18 4.48 2dadA16 ILE 9 HB -2.48 -0.02 -0.06 -0.04 1.89 -0.70 2dadA16 ILE 9 HG12 -0.18 -0.04 -0.23 -0.04 1.49 1.00 2dadA16 ILE 9 HG13 -0.25 0.10 -0.06 -0.04 1.21 0.96 2dadA16 ILE 9 HG23 -0.83 -0.06 0.07 -0.04 0.93 0.07 2dadA16 ILE 9 HD13 -0.05 -0.00 -0.15 -0.04 0.88 0.64 2dadA16 HIS 10 H -0.02 0.65 0.29 -0.55 8.41 8.77 2dadA16 HIS 10 HA -0.20 0.16 0.99 -0.75 4.63 4.82 2dadA16 HIS 10 HB2 -0.07 -0.01 -0.16 -0.04 3.26 2.98 2dadA16 HIS 10 HB3 0.01 -0.03 0.07 -0.04 3.20 3.21 2dadA16 HIS 10 HD2 -1.31 0.18 -0.32 -0.04 6.97 5.48 2dadA16 HIS 10 HE1 -0.07 -0.02 -0.11 -0.04 7.75 7.51 2dadA16 LEU 11 H -0.12 0.73 0.29 -0.55 8.37 8.72 2dadA16 LEU 11 HA 0.15 0.13 0.81 -0.75 4.35 4.68 2dadA16 LEU 11 HB2 0.40 0.05 0.09 -0.04 1.64 2.14 2dadA16 LEU 11 HB3 0.39 0.07 -0.02 -0.04 1.64 2.03 2dadA16 LEU 11 HG 0.26 0.02 -0.12 -0.04 1.64 1.76 2dadA16 LEU 11 HD13 0.27 0.04 -0.04 -0.04 0.93 1.15 2dadA16 LEU 11 HD23 0.14 -0.06 -0.20 -0.04 0.89 0.74 2dadA16 PHE 12 H 0.32 0.48 0.15 -0.55 8.34 8.74 2dadA16 PHE 12 HA 0.19 0.19 1.03 -0.75 4.62 5.28 2dadA16 PHE 12 HB2 0.11 -0.13 0.06 -0.04 3.15 3.15 2dadA16 PHE 12 HB3 0.12 0.31 -0.06 -0.04 3.06 3.38 2dadA16 PHE 12 HD2 0.20 0.05 -0.33 -0.04 7.28 7.16 2dadA16 PHE 12 HE2 0.15 -0.03 -0.19 -0.04 7.38 7.26 2dadA16 PHE 12 HZ -0.30 -0.06 -0.15 -0.04 7.32 6.78 2dadA16 SER 13 H 0.26 0.53 0.10 -0.55 8.46 8.80 2dadA16 SER 13 HA 0.45 0.41 0.42 -0.75 4.49 5.01 2dadA16 SER 13 HB2 0.19 -0.02 0.08 -0.04 3.95 4.15 2dadA16 SER 13 HB3 0.20 -0.18 0.21 -0.04 3.93 4.12 2dadA16 GLU 14 H 0.19 0.28 -0.11 -0.55 8.60 8.42 2dadA16 GLU 14 HA 0.06 0.10 0.70 -0.75 4.29 4.40 2dadA16 GLU 14 HB2 0.09 0.05 -0.75 -0.04 2.09 1.43 2dadA16 GLU 14 HB3 0.04 0.07 -0.08 -0.04 1.99 1.97 2dadA16 GLU 14 HG2 0.06 0.05 -0.05 -0.04 2.34 2.35 2dadA16 GLU 14 HG3 0.10 -0.15 -0.03 -0.04 2.34 2.21 2dadA16 PRO 15 HA -0.08 0.08 0.43 -0.51 4.44 4.36 2dadA16 PRO 15 HB2 -0.06 0.04 0.05 -0.04 2.28 2.27 2dadA16 PRO 15 HB3 -0.05 -0.01 0.16 -0.04 2.02 2.08 2dadA16 PRO 15 HG2 -0.02 0.03 0.02 -0.04 2.03 2.02 2dadA16 PRO 15 HG3 -0.02 0.03 0.09 -0.04 2.03 2.09 2dadA16 PRO 15 HD2 0.01 0.06 0.18 -0.04 3.68 3.89 2dadA16 PRO 15 HD3 0.00 0.17 0.22 -0.04 3.65 4.00 2dadA16 GLN 16 H -0.27 0.79 0.36 -0.55 8.47 8.81 2dadA16 GLN 16 HA -0.30 -0.03 0.40 -0.75 4.36 3.68 2dadA16 GLN 16 HB2 -0.05 0.16 -0.34 -0.04 2.15 1.88 2dadA16 GLN 16 HB3 0.00 0.00 0.20 -0.04 2.02 2.19 2dadA16 GLN 16 HG2 0.01 -0.01 0.04 -0.04 2.40 2.40 2dadA16 GLN 16 HG3 -0.05 -0.03 -0.03 -0.04 2.39 2.23 2dadA16 GLN 16 HE21 -0.02 -0.03 -0.04 -0.04 6.97 6.84 2dadA16 GLN 16 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.60 2dadA16 PHE 17 H -0.59 0.09 -0.14 -0.55 8.34 7.15 2dadA16 PHE 17 HA -0.85 0.04 0.19 -0.75 4.62 3.25 2dadA16 PHE 17 HB2 -0.48 0.10 0.10 -0.04 3.15 2.82 2dadA16 PHE 17 HB3 -1.36 -0.02 0.03 -0.04 3.06 1.67 2dadA16 PHE 17 HD2 -0.10 0.12 -0.32 -0.04 7.28 6.94 2dadA16 PHE 17 HE2 0.08 0.03 -0.05 -0.04 7.38 7.40 2dadA16 PHE 17 HZ 0.08 0.03 -0.89 -0.04 7.32 6.50 2dadA16 GLN 18 H -0.06 0.26 -0.52 -0.55 8.47 7.61 2dadA16 GLN 18 HA -0.02 0.19 0.82 -0.75 4.36 4.60 2dadA16 GLN 18 HB2 0.00 0.14 -0.13 -0.04 2.15 2.12 2dadA16 GLN 18 HB3 0.01 -0.21 0.07 -0.04 2.02 1.86 2dadA16 GLN 18 HG2 -0.02 -0.05 -0.06 -0.04 2.40 2.23 2dadA16 GLN 18 HG3 -0.02 0.30 -0.43 -0.04 2.39 2.19 2dadA16 GLN 18 HE21 -0.00 0.10 -0.01 -0.04 6.97 7.02 2dadA16 GLN 18 HE22 -0.01 -0.09 -0.02 -0.04 7.69 7.53 2dadA16 GLY 19 H 0.05 0.08 0.09 -0.55 8.43 8.10 2dadA16 GLY 19 HA2 0.08 0.01 0.32 -0.51 4.01 3.91 2dadA16 GLY 19 HA3 0.12 -0.02 0.45 -0.51 4.01 4.06 2dadA16 HIS 20 H 0.26 0.04 0.18 -0.55 8.41 8.35 2dadA16 HIS 20 HA 0.00 0.05 0.42 -0.75 4.63 4.34 2dadA16 HIS 20 HB2 -0.03 -0.04 0.17 -0.04 3.26 3.32 2dadA16 HIS 20 HB3 -0.20 0.08 -0.00 -0.04 3.20 3.03 2dadA16 HIS 20 HD2 0.00 -0.05 0.06 -0.04 6.97 6.93 2dadA16 HIS 20 HE1 -0.04 0.00 0.02 -0.04 7.75 7.69 2dadA16 SER 21 H -0.06 0.15 0.22 -0.55 8.46 8.24 2dadA16 SER 21 HA -0.10 0.26 1.01 -0.75 4.49 4.91 2dadA16 SER 21 HB2 -0.02 0.03 -0.02 -0.04 3.95 3.89 2dadA16 SER 21 HB3 0.36 0.12 -0.17 -0.04 3.93 4.20 2dadA16 GLN 22 H -0.31 0.80 0.23 -0.55 8.47 8.64 2dadA16 GLN 22 HA -0.40 0.09 0.80 -0.75 4.36 4.09 2dadA16 GLN 22 HB2 -0.09 -0.00 -0.03 -0.04 2.15 1.98 2dadA16 GLN 22 HB3 -0.33 0.01 -0.03 -0.04 2.02 1.64 2dadA16 GLN 22 HG2 -0.31 0.04 0.06 -0.04 2.40 2.15 2dadA16 GLN 22 HG3 -0.58 -0.04 -0.56 -0.04 2.39 1.17 2dadA16 GLN 22 HE21 -0.56 -0.01 -0.08 -0.04 6.97 6.27 2dadA16 GLN 22 HE22 -0.22 0.06 -0.00 -0.04 7.69 7.49 2dadA16 SER 23 H -0.60 0.16 0.19 -0.55 8.46 7.66 2dadA16 SER 23 HA -0.46 0.31 1.17 -0.75 4.49 4.75 2dadA16 SER 23 HB2 -0.34 0.05 0.03 -0.04 3.95 3.64 2dadA16 SER 23 HB3 -0.92 -0.02 -0.01 -0.04 3.93 2.95 2dadA16 PHE 24 H -0.22 0.57 0.26 -0.55 8.34 8.39 2dadA16 PHE 24 HA -0.05 0.12 0.92 -0.75 4.62 4.86 2dadA16 PHE 24 HB2 -0.15 -0.02 0.12 -0.04 3.15 3.06 2dadA16 PHE 24 HB3 0.12 0.09 0.08 -0.04 3.06 3.31 2dadA16 PHE 24 HD2 -0.02 0.01 -0.12 -0.04 7.28 7.11 2dadA16 PHE 24 HE2 0.11 0.02 -0.10 -0.04 7.38 7.37 2dadA16 PHE 24 HZ 0.17 -0.12 -0.05 -0.04 7.32 7.29 2dadA16 GLU 25 H 0.06 0.19 0.09 -0.55 8.60 8.40 2dadA16 GLU 25 HA 0.14 0.23 0.81 -0.75 4.29 4.72 2dadA16 GLU 25 HB2 0.03 -0.04 0.09 -0.04 2.09 2.14 2dadA16 GLU 25 HB3 0.04 0.07 0.22 -0.04 1.99 2.27 2dadA16 GLU 25 HG2 -0.02 0.12 0.04 -0.04 2.34 2.43 2dadA16 GLU 25 HG3 -0.05 -0.09 -0.09 -0.04 2.34 2.06 2dadA16 GLU 26 H 0.37 0.08 -0.35 -0.55 8.60 8.15 2dadA16 GLU 26 HA 0.21 0.20 0.66 -0.75 4.29 4.61 2dadA16 GLU 26 HB2 0.18 -0.05 -0.10 -0.04 2.09 2.08 2dadA16 GLU 26 HB3 0.15 0.03 0.03 -0.04 1.99 2.15 2dadA16 GLU 26 HG2 0.11 0.15 0.01 -0.04 2.34 2.56 2dadA16 GLU 26 HG3 0.11 -0.15 -0.65 -0.04 2.34 1.61 2dadA16 THR 27 H 0.16 0.18 0.10 -0.55 8.28 8.18 2dadA16 THR 27 HA 0.22 -0.06 0.34 -0.75 4.39 4.13 2dadA16 THR 27 HB 0.10 -0.01 0.20 -0.04 4.32 4.56 2dadA16 THR 27 HG23 0.06 0.07 0.03 -0.04 1.22 1.34 2dadA16 THR 28 H 0.27 0.08 0.25 -0.55 8.28 8.33 2dadA16 THR 28 HA 0.14 0.13 0.80 -0.75 4.39 4.70 2dadA16 THR 28 HB -0.16 -0.06 0.06 -0.04 4.32 4.13 2dadA16 THR 28 HG23 -0.11 -0.03 -0.02 -0.04 1.22 1.02 2dadA16 SER 29 H -0.03 0.08 0.28 -0.55 8.46 8.25 2dadA16 SER 29 HA -0.75 0.16 1.05 -0.75 4.49 4.19 2dadA16 SER 29 HB2 -0.19 0.02 0.08 -0.04 3.95 3.82 2dadA16 SER 29 HB3 -0.70 -0.09 0.16 -0.04 3.93 3.25 2dadA16 GLN 30 H -0.07 -0.05 0.27 -0.55 8.47 8.07 2dadA16 GLN 30 HA -0.08 0.39 1.05 -0.75 4.36 4.95 2dadA16 GLN 30 HB2 -0.06 -0.02 -0.05 -0.04 2.15 1.99 2dadA16 GLN 30 HB3 -0.01 -0.06 0.08 -0.04 2.02 1.99 2dadA16 GLN 30 HG2 0.02 -0.01 -0.15 -0.04 2.40 2.22 2dadA16 GLN 30 HG3 -0.01 0.01 0.16 -0.04 2.39 2.50 2dadA16 GLN 30 HE21 -0.01 0.04 0.05 -0.04 6.97 7.00 2dadA16 GLN 30 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.65 2dadA16 ILE 31 H -0.02 0.20 0.21 -0.55 8.25 8.10 2dadA16 ILE 31 HA 0.11 0.13 0.74 -0.75 4.18 4.40 2dadA16 ILE 31 HB -0.02 -0.04 0.00 -0.04 1.89 1.80 2dadA16 ILE 31 HG12 -0.07 0.09 -0.38 -0.04 1.49 1.09 2dadA16 ILE 31 HG13 -0.09 0.38 -0.37 -0.04 1.21 1.08 2dadA16 ILE 31 HG23 0.18 -0.05 -0.13 -0.04 0.93 0.88 2dadA16 ILE 31 HD13 -0.25 -0.02 -0.41 -0.04 0.88 0.17 2dadA16 ASP 32 H 0.37 0.19 0.09 -0.55 8.40 8.50 2dadA16 ASP 32 HA 0.12 0.02 0.38 -0.75 4.63 4.40 2dadA16 ASP 32 HB2 0.21 0.02 0.16 -0.04 2.71 3.06 2dadA16 ASP 32 HB3 0.08 0.04 0.03 -0.04 2.70 2.82 2dadA16 ASP 33 H 0.07 0.16 0.29 -0.55 8.40 8.37 2dadA16 ASP 33 HA 0.04 0.02 0.34 -0.75 4.63 4.28 2dadA16 ASP 33 HB2 0.07 0.11 -0.30 -0.04 2.71 2.55 2dadA16 ASP 33 HB3 0.04 0.02 0.20 -0.04 2.70 2.91 2dadA16 SER 34 H 0.07 0.54 -0.40 -0.55 8.46 8.12 2dadA16 SER 34 HA -0.03 0.02 0.12 -0.75 4.49 3.86 2dadA16 SER 34 HB2 -0.04 0.04 0.05 -0.04 3.95 3.97 2dadA16 SER 34 HB3 -0.01 -0.09 -0.11 -0.04 3.93 3.68 2dadA16 PHE 35 H 0.24 0.26 -0.71 -0.55 8.34 7.58 2dadA16 PHE 35 HA -0.03 -0.04 0.33 -0.75 4.62 4.13 2dadA16 PHE 35 HB2 -0.03 -0.08 0.03 -0.04 3.15 3.03 2dadA16 PHE 35 HB3 0.00 0.22 0.07 -0.04 3.06 3.31 2dadA16 PHE 35 HD2 0.05 0.03 -0.13 -0.04 7.28 7.19 2dadA16 PHE 35 HE2 0.16 -0.06 -0.23 -0.04 7.38 7.21 2dadA16 PHE 35 HZ 0.10 -0.07 -0.21 -0.04 7.32 7.10 2dadA16 SER 36 H 0.00 0.02 0.21 -0.55 8.46 8.14 2dadA16 SER 36 HA -0.26 0.04 0.35 -0.75 4.49 3.86 2dadA16 SER 36 HB2 -0.12 0.00 0.07 -0.04 3.95 3.86 2dadA16 SER 36 HB3 -0.06 -0.00 0.15 -0.04 3.93 3.97 2dadA16 THR 37 H -0.35 0.16 0.14 -0.55 8.28 7.69 2dadA16 THR 37 HA 0.02 0.24 0.74 -0.75 4.39 4.63 2dadA16 THR 37 HB -0.50 -0.11 0.05 -0.04 4.32 3.71 2dadA16 THR 37 HG23 0.14 -0.04 -0.11 -0.04 1.22 1.17 2dadA16 LYS 38 H 0.02 0.49 0.07 -0.55 8.42 8.46 2dadA16 LYS 38 HA -0.10 0.11 0.77 -0.75 4.32 4.34 2dadA16 LYS 38 HB2 -0.01 0.11 -0.08 -0.04 1.87 1.86 2dadA16 LYS 38 HB3 -0.04 -0.14 0.06 -0.04 1.79 1.62 2dadA16 LYS 38 HG2 -0.07 0.01 0.02 -0.04 1.46 1.37 2dadA16 LYS 38 HG3 -0.03 0.12 0.01 -0.04 1.46 1.52 2dadA16 LYS 38 HD2 -0.02 0.02 0.08 -0.04 1.69 1.73 2dadA16 LYS 38 HD3 -0.04 -0.10 0.09 -0.04 1.68 1.59 2dadA16 LYS 38 HE2 -0.04 -0.05 0.06 -0.04 2.99 2.92 2dadA16 LYS 38 HE3 -0.04 0.05 0.02 -0.04 2.99 2.97 2dadA16 SER 39 H 0.08 0.33 0.07 -0.55 8.46 8.40 2dadA16 SER 39 HA 0.01 0.15 0.69 -0.75 4.49 4.59 2dadA16 SER 39 HB2 -0.43 0.28 0.23 -0.04 3.95 3.99 2dadA16 SER 39 HB3 -0.31 0.10 0.03 -0.04 3.93 3.71 2dadA16 CYS 40 H 0.24 0.45 0.28 -0.55 8.50 8.92 2dadA16 CYS 40 HA 0.36 0.16 0.75 -0.75 4.58 5.10 2dadA16 CYS 40 HB2 0.18 -0.08 -0.02 -0.04 2.97 3.00 2dadA16 CYS 40 HB3 0.24 0.07 -0.30 -0.04 2.97 2.94 2dadA16 ARG 41 H 0.24 0.15 0.08 -0.55 8.46 8.38 2dadA16 ARG 41 HA 0.36 0.09 0.86 -0.75 4.34 4.90 2dadA16 ARG 41 HB2 0.62 0.11 -0.14 -0.04 1.90 2.45 2dadA16 ARG 41 HB3 0.26 -0.11 0.12 -0.04 1.80 2.03 2dadA16 ARG 41 HG2 0.16 0.03 -0.11 -0.04 1.67 1.71 2dadA16 ARG 41 HG3 0.37 -0.01 0.05 -0.04 1.67 2.04 2dadA16 ARG 41 HD2 0.15 -0.03 -0.10 -0.04 3.22 3.20 2dadA16 ARG 41 HD3 0.17 -0.02 -0.08 -0.04 3.22 3.25 2dadA16 VAL 42 H 0.17 0.24 0.10 -0.55 8.24 8.21 2dadA16 VAL 42 HA 0.02 0.21 0.90 -0.75 4.13 4.51 2dadA16 VAL 42 HB 0.20 0.01 -0.16 -0.04 2.12 2.13 2dadA16 VAL 42 HG13 0.31 -0.06 -0.19 -0.04 0.97 0.99 2dadA16 VAL 42 HG23 0.27 -0.04 -0.29 -0.04 0.95 0.85 2dadA16 SER 43 H 0.12 0.34 0.04 -0.55 8.46 8.41 2dadA16 SER 43 HA 0.07 0.00 0.62 -0.75 4.49 4.43 2dadA16 SER 43 HB2 0.03 0.05 -0.34 -0.04 3.95 3.65 2dadA16 SER 43 HB3 0.05 0.03 0.07 -0.04 3.93 4.04 2dadA16 GLY 44 H 0.13 0.09 0.12 -0.55 8.43 8.23 2dadA16 GLY 44 HA2 0.15 0.21 0.47 -0.51 4.01 4.32 2dadA16 GLY 44 HA3 0.18 -0.05 0.76 -0.51 4.01 4.39 2dadA16 GLY 45 H 0.18 -0.01 0.14 -0.55 8.43 8.20 2dadA16 GLY 45 HA2 0.11 -0.01 0.39 -0.51 4.01 3.99 2dadA16 GLY 45 HA3 0.27 0.23 0.83 -0.51 4.01 4.83 2dadA16 SER 46 H 0.02 -0.12 0.23 -0.55 8.46 8.04 2dadA16 SER 46 HA 0.25 0.46 0.81 -0.75 4.49 5.26 2dadA16 SER 46 HB2 -0.02 -0.06 0.09 -0.04 3.95 3.92 2dadA16 SER 46 HB3 0.06 -0.05 0.02 -0.04 3.93 3.91 2dadA16 TRP 47 H 0.26 0.34 0.28 -0.55 7.97 8.30 2dadA16 TRP 47 HA 0.09 0.19 0.85 -0.75 4.62 5.00 2dadA16 TRP 47 HB2 0.07 0.02 0.01 -0.04 3.23 3.28 2dadA16 TRP 47 HB3 0.04 0.02 -0.12 -0.04 3.23 3.12 2dadA16 TRP 47 HD1 0.17 0.06 -0.61 -0.04 7.22 6.80 2dadA16 TRP 47 HE1 0.04 0.01 -0.38 -0.04 10.20 9.83 2dadA16 TRP 47 HE3 0.10 -0.05 -0.17 -0.04 7.59 7.42 2dadA16 TRP 47 HZ2 -0.56 0.20 -0.29 -0.04 7.44 6.75 2dadA16 TRP 47 HZ3 0.13 -0.04 -0.19 -0.04 7.13 6.99 2dadA16 TRP 47 HH2 -0.00 -0.09 -0.26 -0.04 7.19 6.79 2dadA16 VAL 48 H 0.02 0.45 0.20 -0.55 8.24 8.36 2dadA16 VAL 48 HA -0.15 0.21 0.56 -0.75 4.13 4.01 2dadA16 VAL 48 HB -0.09 0.01 0.01 -0.04 2.12 2.01 2dadA16 VAL 48 HG13 -0.63 0.01 -0.28 -0.04 0.97 0.02 2dadA16 VAL 48 HG23 -0.08 -0.02 -0.09 -0.04 0.95 0.72 2dadA16 VAL 49 H -0.34 0.46 0.18 -0.55 8.24 7.99 2dadA16 VAL 49 HA -0.13 0.36 1.06 -0.75 4.13 4.67 2dadA16 VAL 49 HB -0.97 -0.07 -0.08 -0.04 2.12 0.96 2dadA16 VAL 49 HG13 -0.42 0.03 -0.20 -0.04 0.97 0.34 2dadA16 VAL 49 HG23 -1.03 -0.01 0.10 -0.04 0.95 -0.03 2dadA16 TYR 50 H 0.25 0.56 0.20 -0.55 8.29 8.75 2dadA16 TYR 50 HA 0.04 0.36 1.00 -0.75 4.56 5.21 2dadA16 TYR 50 HB2 0.03 -0.05 0.14 -0.04 3.06 3.15 2dadA16 TYR 50 HB3 0.03 0.27 -0.14 -0.04 2.98 3.10 2dadA16 TYR 50 HD2 0.06 0.14 -0.33 -0.04 7.15 6.98 2dadA16 TYR 50 HE2 0.07 0.01 -0.30 -0.04 6.85 6.59 2dadA16 ASP 51 H 0.23 0.26 0.12 -0.55 8.40 8.46 2dadA16 ASP 51 HA 0.18 0.21 0.27 -0.75 4.63 4.53 2dadA16 ASP 51 HB2 0.13 -0.03 0.02 -0.04 2.71 2.79 2dadA16 ASP 51 HB3 0.11 -0.06 0.11 -0.04 2.70 2.82 2dadA16 GLY 52 H 0.15 0.10 -0.66 -0.55 8.43 7.47 2dadA16 GLY 52 HA2 0.03 0.12 0.76 -0.51 4.01 4.41 2dadA16 GLY 52 HA3 0.04 0.05 0.07 -0.51 4.01 3.66 2dadA16 GLU 53 H -0.02 0.10 0.12 -0.55 8.60 8.25 2dadA16 GLU 53 HA -0.11 0.22 0.63 -0.75 4.29 4.27 2dadA16 GLU 53 HB2 -0.05 -0.02 0.10 -0.04 2.09 2.08 2dadA16 GLU 53 HB3 -0.08 0.01 0.06 -0.04 1.99 1.93 2dadA16 GLU 53 HG2 -0.05 0.05 0.05 -0.04 2.34 2.36 2dadA16 GLU 53 HG3 -0.03 0.00 0.05 -0.04 2.34 2.33 2dadA16 ASN 54 H -0.30 0.41 0.22 -0.55 8.53 8.31 2dadA16 ASN 54 HA -0.58 0.00 0.35 -0.75 4.76 3.77 2dadA16 ASN 54 HB2 -0.08 0.21 -0.09 -0.04 2.88 2.88 2dadA16 ASN 54 HB3 -0.04 0.01 0.17 -0.04 2.79 2.89 2dadA16 ASN 54 HD21 -0.04 -0.02 -0.02 -0.04 7.03 6.91 2dadA16 ASN 54 HD22 -0.02 0.02 0.01 -0.04 7.74 7.71 2dadA16 PHE 55 H -0.61 0.14 -0.13 -0.55 8.34 7.18 2dadA16 PHE 55 HA -0.66 0.01 0.19 -0.75 4.62 3.40 2dadA16 PHE 55 HB2 -0.35 0.13 0.15 -0.04 3.15 3.05 2dadA16 PHE 55 HB3 -0.99 -0.04 0.02 -0.04 3.06 2.02 2dadA16 PHE 55 HD2 -0.24 0.09 -0.24 -0.04 7.28 6.86 2dadA16 PHE 55 HE2 -0.03 0.24 -0.02 -0.04 7.38 7.52 2dadA16 PHE 55 HZ -0.02 -0.01 -0.23 -0.04 7.32 7.01 2dadA16 THR 56 H -0.07 0.11 -0.61 -0.55 8.28 7.16 2dadA16 THR 56 HA 0.00 0.23 0.81 -0.75 4.39 4.67 2dadA16 THR 56 HB 0.00 -0.11 0.04 -0.04 4.32 4.21 2dadA16 THR 56 HG23 -0.02 -0.00 -0.21 -0.04 1.22 0.94 2dadA16 GLY 57 H 0.03 0.13 0.10 -0.55 8.43 8.14 2dadA16 GLY 57 HA2 0.03 0.02 0.30 -0.51 4.01 3.85 2dadA16 GLY 57 HA3 0.06 0.04 0.60 -0.51 4.01 4.20 2dadA16 ASN 58 H 0.05 0.04 0.15 -0.55 8.53 8.23 2dadA16 ASN 58 HA -0.09 0.13 0.49 -0.75 4.76 4.54 2dadA16 ASN 58 HB2 -0.02 -0.04 0.07 -0.04 2.88 2.84 2dadA16 ASN 58 HB3 -0.42 0.05 0.09 -0.04 2.79 2.46 2dadA16 ASN 58 HD21 0.13 -0.01 0.06 -0.04 7.03 7.17 2dadA16 ASN 58 HD22 0.07 0.03 0.02 -0.04 7.74 7.82 2dadA16 GLN 59 H -0.44 0.20 0.13 -0.55 8.47 7.81 2dadA16 GLN 59 HA -0.51 0.25 0.70 -0.75 4.36 4.05 2dadA16 GLN 59 HB2 -0.50 -0.06 -0.17 -0.04 2.15 1.38 2dadA16 GLN 59 HB3 -0.05 0.12 -0.30 -0.04 2.02 1.75 2dadA16 GLN 59 HG2 -0.15 -0.06 0.08 -0.04 2.40 2.23 2dadA16 GLN 59 HG3 -0.17 -0.03 -0.04 -0.04 2.39 2.11 2dadA16 GLN 59 HE21 -0.04 -0.03 -0.04 -0.04 6.97 6.82 2dadA16 GLN 59 HE22 0.01 0.02 -0.05 -0.04 7.69 7.62 2dadA16 TYR 60 H -0.31 0.45 0.14 -0.55 8.29 8.02 2dadA16 TYR 60 HA -0.11 0.16 1.00 -0.75 4.56 4.85 2dadA16 TYR 60 HB2 -0.21 -0.03 0.11 -0.04 3.06 2.90 2dadA16 TYR 60 HB3 -0.10 0.15 -0.02 -0.04 2.98 2.97 2dadA16 TYR 60 HD2 -0.04 0.14 -0.02 -0.04 7.15 7.18 2dadA16 TYR 60 HE2 0.04 -0.03 -0.05 -0.04 6.85 6.77 2dadA16 VAL 61 H -0.04 0.16 0.10 -0.55 8.24 7.91 2dadA16 VAL 61 HA -0.05 0.05 0.39 -0.75 4.13 3.76 2dadA16 VAL 61 HB -0.00 -0.08 -0.06 -0.04 2.12 1.94 2dadA16 VAL 61 HG13 -0.06 -0.01 -0.07 -0.04 0.97 0.79 2dadA16 VAL 61 HG23 0.01 0.01 -0.07 -0.04 0.95 0.86 2dadA16 LEU 62 H 0.07 0.01 0.13 -0.55 8.37 8.03 2dadA16 LEU 62 HA 0.00 0.23 0.96 -0.75 4.35 4.79 2dadA16 LEU 62 HB2 0.16 -0.12 0.15 -0.04 1.64 1.79 2dadA16 LEU 62 HB3 0.01 0.05 0.01 -0.04 1.64 1.67 2dadA16 LEU 62 HG -0.10 0.18 -0.15 -0.04 1.64 1.53 2dadA16 LEU 62 HD13 -0.11 -0.05 -0.12 -0.04 0.93 0.62 2dadA16 LEU 62 HD23 -0.30 0.03 -0.12 -0.04 0.89 0.46 2dadA16 GLU 63 H 0.26 0.24 0.09 -0.55 8.60 8.64 2dadA16 GLU 63 HA 0.17 0.05 0.69 -0.75 4.29 4.45 2dadA16 GLU 63 HB2 0.17 0.08 0.04 -0.04 2.09 2.35 2dadA16 GLU 63 HB3 0.10 0.03 0.06 -0.04 1.99 2.14 2dadA16 GLU 63 HG2 0.09 -0.08 -0.17 -0.04 2.34 2.14 2dadA16 GLU 63 HG3 0.08 0.06 -0.03 -0.04 2.34 2.42 2dadA16 GLU 64 H 0.11 0.03 0.08 -0.55 8.60 8.28 2dadA16 GLU 64 HA 0.08 0.04 0.28 -0.75 4.29 3.95 2dadA16 GLU 64 HB2 0.07 -0.10 0.14 -0.04 2.09 2.16 2dadA16 GLU 64 HB3 0.02 0.03 0.09 -0.04 1.99 2.09 2dadA16 GLU 64 HG2 0.02 0.17 -0.00 -0.04 2.34 2.49 2dadA16 GLU 64 HG3 0.04 -0.10 0.06 -0.04 2.34 2.30 2dadA16 GLY 65 H -0.08 0.19 0.21 -0.55 8.43 8.20 2dadA16 GLY 65 HA2 -0.26 -0.06 0.39 -0.51 4.01 3.57 2dadA16 GLY 65 HA3 -0.29 0.19 0.58 -0.51 4.01 3.98 2dadA16 HIS 66 H -0.32 0.11 0.15 -0.55 8.41 7.81 2dadA16 HIS 66 HA 0.11 0.05 0.57 -0.75 4.63 4.61 2dadA16 HIS 66 HB2 -0.08 -0.02 0.20 -0.04 3.26 3.32 2dadA16 HIS 66 HB3 -0.43 0.05 0.02 -0.04 3.20 2.80 2dadA16 HIS 66 HD2 -0.11 0.00 0.07 -0.04 6.97 6.89 2dadA16 HIS 66 HE1 -0.10 0.01 -0.02 -0.04 7.75 7.59 2dadA16 TYR 67 H 0.55 0.40 0.39 -0.55 8.29 9.07 2dadA16 TYR 67 HA 0.18 0.14 0.79 -0.75 4.56 4.91 2dadA16 TYR 67 HB2 0.18 -0.01 0.25 -0.04 3.06 3.44 2dadA16 TYR 67 HB3 0.08 0.04 0.06 -0.04 2.98 3.11 2dadA16 TYR 67 HD2 0.11 -0.10 -0.12 -0.04 7.15 6.99 2dadA16 TYR 67 HE2 0.07 0.15 -0.08 -0.04 6.85 6.95 2dadA16 PRO 68 HA -0.96 0.03 0.48 -0.51 4.44 3.48 2dadA16 PRO 68 HB2 -0.03 -0.01 0.03 -0.04 2.28 2.22 2dadA16 PRO 68 HB3 0.13 0.07 0.10 -0.04 2.02 2.29 2dadA16 PRO 68 HG2 0.06 -0.10 0.17 -0.04 2.03 2.11 2dadA16 PRO 68 HG3 0.10 0.08 0.12 -0.04 2.03 2.29 2dadA16 PRO 68 HD2 0.17 0.07 0.34 -0.04 3.68 4.22 2dadA16 PRO 68 HD3 0.25 0.45 0.26 -0.04 3.65 4.57 2dadA16 CYS 69 H 0.02 0.18 0.06 -0.55 8.50 8.22 2dadA16 CYS 69 HA -0.06 0.29 0.74 -0.75 4.58 4.80 2dadA16 CYS 69 HB2 -0.00 -0.05 0.03 -0.04 2.97 2.91 2dadA16 CYS 69 HB3 -0.02 -0.11 0.19 -0.04 2.97 2.99 2dadA16 LEU 70 H -0.03 0.16 0.23 -0.55 8.37 8.18 2dadA16 LEU 70 HA -0.02 0.14 0.50 -0.75 4.35 4.22 2dadA16 LEU 70 HB2 -0.05 -0.09 0.15 -0.04 1.64 1.61 2dadA16 LEU 70 HB3 -0.07 0.09 -0.05 -0.04 1.64 1.57 2dadA16 LEU 70 HG -0.08 0.15 0.20 -0.04 1.64 1.87 2dadA16 LEU 70 HD13 -0.14 0.08 0.06 -0.04 0.93 0.89 2dadA16 LEU 70 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.77 2dadA16 SER 71 H -0.01 0.07 -0.01 -0.55 8.46 7.96 2dadA16 SER 71 HA -0.00 0.16 0.34 -0.75 4.49 4.24 2dadA16 SER 71 HB2 -0.00 0.02 0.12 -0.04 3.95 4.05 2dadA16 SER 71 HB3 0.02 -0.09 0.07 -0.04 3.93 3.88 2dadA16 ALA 72 H 0.06 0.01 -0.28 -0.55 8.40 7.65 2dadA16 ALA 72 HA 0.10 0.05 0.35 -0.75 4.34 4.09 2dadA16 ALA 72 HB3 0.19 -0.00 0.07 -0.04 1.41 1.63 2dadA16 MET 73 H 0.07 0.17 -0.37 -0.55 8.47 7.78 2dadA16 MET 73 HA -0.19 0.04 0.51 -0.75 4.52 4.12 2dadA16 MET 73 HB2 -0.11 0.03 0.18 -0.04 2.15 2.20 2dadA16 MET 73 HB3 -0.33 -0.02 0.03 -0.04 2.03 1.66 2dadA16 MET 73 HG2 -1.14 -0.04 -0.01 -0.04 2.63 1.40 2dadA16 MET 73 HG3 -0.02 -0.04 0.05 -0.04 2.56 2.50 2dadA16 MET 73 HE3 0.13 -0.01 -0.18 -0.04 2.10 2.00 2dadA16 GLY 74 H -0.01 0.50 -0.06 -0.55 8.43 8.31 2dadA16 GLY 74 HA2 0.00 0.03 0.29 -0.51 4.01 3.82 2dadA16 GLY 74 HA3 0.01 0.12 0.81 -0.51 4.01 4.44 2dadA16 CYS 75 H -0.09 0.27 -0.01 -0.55 8.50 8.13 2dadA16 CYS 75 HA -0.37 0.19 0.79 -0.75 4.58 4.44 2dadA16 CYS 75 HB2 -0.11 -0.07 0.03 -0.04 2.97 2.78 2dadA16 CYS 75 HB3 -0.26 0.01 0.03 -0.04 2.97 2.72 2dadA16 PRO 76 HA -0.05 0.14 0.39 -0.51 4.44 4.41 2dadA16 PRO 76 HB2 -0.03 -0.02 -0.05 -0.04 2.28 2.14 2dadA16 PRO 76 HB3 -0.02 0.07 0.07 -0.04 2.02 2.10 2dadA16 PRO 76 HG2 -0.08 -0.04 -0.14 -0.04 2.03 1.73 2dadA16 PRO 76 HG3 -0.01 0.07 0.01 -0.04 2.03 2.06 2dadA16 PRO 76 HD2 -0.37 0.07 0.17 -0.04 3.68 3.50 2dadA16 PRO 76 HD3 -0.20 0.22 0.17 -0.04 3.65 3.80 2dadA16 PRO 77 HA -0.05 0.08 0.41 -0.51 4.44 4.37 2dadA16 PRO 77 HB2 -0.03 0.04 0.18 -0.04 2.28 2.43 2dadA16 PRO 77 HB3 -0.03 0.00 0.15 -0.04 2.02 2.11 2dadA16 PRO 77 HG2 -0.02 0.05 -0.02 -0.04 2.03 2.00 2dadA16 PRO 77 HG3 -0.02 0.04 0.07 -0.04 2.03 2.08 2dadA16 PRO 77 HD2 -0.02 0.10 0.16 -0.04 3.68 3.87 2dadA16 PRO 77 HD3 -0.03 0.15 0.18 -0.04 3.65 3.91 2dadA16 GLY 78 H -0.06 0.07 -1.33 -0.55 8.43 6.56 2dadA16 GLY 78 HA2 -0.06 0.15 0.53 -0.51 4.01 4.12 2dadA16 GLY 78 HA3 -0.04 -0.00 0.27 -0.51 4.01 3.73 2dadA16 ALA 79 H -0.13 0.29 0.03 -0.55 8.40 8.04 2dadA16 ALA 79 HA -0.05 0.15 0.95 -0.75 4.34 4.64 2dadA16 ALA 79 HB3 -0.10 0.01 -0.00 -0.04 1.41 1.28 2dadA16 THR 80 H -0.06 0.18 0.05 -0.55 8.28 7.91 2dadA16 THR 80 HA -0.41 0.14 0.91 -0.75 4.39 4.28 2dadA16 THR 80 HB -0.08 -0.01 0.11 -0.04 4.32 4.30 2dadA16 THR 80 HG23 -0.16 0.03 -0.18 -0.04 1.22 0.87 2dadA16 PHE 81 H -0.79 0.17 -0.06 -0.55 8.34 7.11 2dadA16 PHE 81 HA -0.00 -0.03 0.01 -0.75 4.62 3.84 2dadA16 PHE 81 HB2 -0.13 0.03 -0.12 -0.04 3.15 2.88 2dadA16 PHE 81 HB3 -0.03 0.00 -0.15 -0.04 3.06 2.85 2dadA16 PHE 81 HD2 -0.03 -0.04 -0.23 -0.04 7.28 6.94 2dadA16 PHE 81 HE2 -0.10 -0.02 -0.17 -0.04 7.38 7.06 2dadA16 PHE 81 HZ -0.13 -0.00 -0.12 -0.04 7.32 7.03 2dadA16 LYS 82 H 0.14 0.55 0.20 -0.55 8.42 8.76 2dadA16 LYS 82 HA -0.03 0.06 0.83 -0.75 4.32 4.44 2dadA16 LYS 82 HB2 0.01 0.32 -0.42 -0.04 1.87 1.75 2dadA16 LYS 82 HB3 -0.04 -0.19 -0.08 -0.04 1.79 1.44 2dadA16 LYS 82 HG2 -0.02 -0.05 -0.16 -0.04 1.46 1.18 2dadA16 LYS 82 HG3 0.01 0.40 -0.16 -0.04 1.46 1.67 2dadA16 LYS 82 HD2 -0.00 -0.10 -0.04 -0.04 1.69 1.50 2dadA16 LYS 82 HD3 -0.02 -0.14 -0.04 -0.04 1.68 1.43 2dadA16 LYS 82 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2dadA16 LYS 82 HE3 -0.01 0.14 0.06 -0.04 2.99 3.13 2dadA16 SER 83 H 0.10 0.22 0.25 -0.55 8.46 8.48 2dadA16 SER 83 HA -0.11 0.02 0.39 -0.75 4.49 4.05 2dadA16 SER 83 HB2 -0.47 0.18 0.24 -0.04 3.95 3.86 2dadA16 SER 83 HB3 -0.39 0.16 0.13 -0.04 3.93 3.79 2dadA16 LEU 84 H 0.12 0.65 0.15 -0.55 8.37 8.75 2dadA16 LEU 84 HA 0.27 0.42 1.03 -0.75 4.35 5.32 2dadA16 LEU 84 HB2 0.28 -0.13 0.03 -0.04 1.64 1.78 2dadA16 LEU 84 HB3 0.48 -0.01 0.01 -0.04 1.64 2.08 2dadA16 LEU 84 HG -0.17 -0.12 -0.54 -0.04 1.64 0.78 2dadA16 LEU 84 HD13 -0.68 0.00 -0.14 -0.04 0.93 0.08 2dadA16 LEU 84 HD23 0.01 0.03 -0.26 -0.04 0.89 0.63 2dadA16 ARG 85 H 0.29 0.29 0.12 -0.55 8.46 8.61 2dadA16 ARG 85 HA 0.06 0.07 0.71 -0.75 4.34 4.43 2dadA16 ARG 85 HB2 0.34 0.07 -0.30 -0.04 1.90 1.96 2dadA16 ARG 85 HB3 0.09 -0.12 0.07 -0.04 1.80 1.81 2dadA16 ARG 85 HG2 -0.13 0.04 -0.21 -0.04 1.67 1.33 2dadA16 ARG 85 HG3 -0.17 0.04 0.02 -0.04 1.67 1.52 2dadA16 ARG 85 HD2 -0.04 0.01 -0.11 -0.04 3.22 3.04 2dadA16 ARG 85 HD3 -0.05 -0.04 -0.10 -0.04 3.22 2.99 2dadA16 PHE 86 H -0.23 0.12 0.00 -0.55 8.34 7.68 2dadA16 PHE 86 HA -1.75 0.09 0.58 -0.75 4.62 2.78 2dadA16 PHE 86 HB2 -1.79 -0.01 -0.06 -0.04 3.15 1.25 2dadA16 PHE 86 HB3 -0.49 -0.03 0.09 -0.04 3.06 2.59 2dadA16 PHE 86 HD2 -0.83 -0.05 -0.02 -0.04 7.28 6.34 2dadA16 PHE 86 HE2 0.01 0.03 0.07 -0.04 7.38 7.45 2dadA16 PHE 86 HZ 0.04 0.01 -0.43 -0.04 7.32 6.90 2dadA16 ILE 87 H -0.58 0.37 0.30 -0.55 8.25 7.79 2dadA16 ILE 87 HA -0.39 0.13 0.47 -0.75 4.18 3.64 2dadA16 ILE 87 HB -0.24 -0.22 0.08 -0.04 1.89 1.47 2dadA16 ILE 87 HG12 -0.16 0.04 -0.07 -0.04 1.49 1.26 2dadA16 ILE 87 HG13 -0.24 0.15 0.04 -0.04 1.21 1.12 2dadA16 ILE 87 HG23 -0.17 0.02 -0.06 -0.04 0.93 0.67 2dadA16 ILE 87 HD13 -0.08 -0.05 -0.15 -0.04 0.88 0.56 2dadA16 SER 88 H -0.78 0.10 0.07 -0.55 8.46 7.31 2dadA16 SER 88 HA -0.34 0.09 0.27 -0.75 4.49 3.76 2dadA16 SER 88 HB2 -1.93 -0.03 -0.33 -0.04 3.95 1.62 2dadA16 SER 88 HB3 -0.52 0.16 0.19 -0.04 3.93 3.72 2dadA16 GLY 89 H -0.14 -0.30 0.04 -0.55 8.43 7.49 2dadA16 GLY 89 HA2 -0.09 0.03 0.24 -0.51 4.01 3.68 2dadA16 GLY 89 HA3 -0.03 -0.09 0.37 -0.51 4.01 3.75 2dadA16 PRO 90 HA -0.00 0.01 0.50 -0.51 4.44 4.44 2dadA16 PRO 90 HB2 0.03 0.05 -0.03 -0.04 2.28 2.29 2dadA16 PRO 90 HB3 0.02 -0.01 0.10 -0.04 2.02 2.09 2dadA16 PRO 90 HG2 0.07 0.14 0.03 -0.04 2.03 2.22 2dadA16 PRO 90 HG3 0.05 -0.03 0.08 -0.04 2.03 2.09 2dadA16 PRO 90 HD2 0.04 -0.08 0.04 -0.04 3.68 3.63 2dadA16 PRO 90 HD3 0.02 0.06 0.15 -0.04 3.65 3.84 2dadA16 SER 91 H -0.00 0.17 0.27 -0.55 8.46 8.35 2dadA16 SER 91 HA 0.02 0.14 0.61 -0.75 4.49 4.51 2dadA16 SER 91 HB2 -0.00 -0.07 0.11 -0.04 3.95 3.95 2dadA16 SER 91 HB3 -0.03 0.33 -0.25 -0.04 3.93 3.94 2dadA16 SER 92 H 0.01 0.26 0.14 -0.55 8.46 8.33 2dadA16 SER 92 HA 0.01 0.15 0.97 -0.75 4.49 4.87 2dadA16 SER 92 HB2 0.02 0.01 0.11 -0.04 3.95 4.04 2dadA16 SER 92 HB3 0.01 0.01 0.01 -0.04 3.93 3.92 2dadA16 GLY 93 H 0.00 0.19 0.05 -0.55 8.43 8.12 2dadA16 GLY 93 HA2 -0.00 0.04 0.20 -0.51 4.01 3.73 2dadA16 GLY 93 HA3 0.00 0.18 0.48 -0.51 4.01 4.16