============================================================================= 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 -3.192 -6.134 8.786 -99.200 -91.000 PHE 12 1.000 -5.780 -8.955 7.053 -99.200 -91.000 PHE 17 1.000 -10.665 -7.903 4.489 -99.200 -91.000 HIS 20 0.900 -1.409 -18.187 10.824 -99.200 -91.000 PHE 24 1.000 5.036 -7.578 5.585 -99.200 -91.000 PHE 35 1.000 1.626 -14.021 5.154 -99.200 -91.000 TRP 47 1.040 1.991 -0.776 0.570 -99.200 -91.000 TRP6 47 1.020 3.800 -1.609 1.835 -99.200 -91.000 TYR 50 0.840 7.949 -6.429 -6.307 -99.200 -91.000 PHE 55 1.000 12.676 -5.934 -3.262 -99.200 -91.000 TYR 60 0.840 1.558 -10.375 -9.941 -99.200 -91.000 HIS 66 0.900 -10.832 -1.702 3.904 -99.200 -91.000 TYR 67 0.840 -7.121 -4.787 -3.206 -99.200 -91.000 PHE 81 1.000 1.006 -11.239 -2.772 -99.200 -91.000 PHE 86 1.000 4.791 3.764 1.345 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dadA10 GLY 1 HA2 0.01 0.04 0.19 -0.51 4.01 3.74 2dadA10 GLY 1 HA3 0.02 -0.09 0.16 -0.51 4.01 3.59 2dadA10 SER 2 H 0.03 0.13 0.09 -0.55 8.46 8.17 2dadA10 SER 2 HA 0.04 -0.08 0.34 -0.75 4.49 4.03 2dadA10 SER 2 HB2 0.02 0.18 -0.32 -0.04 3.95 3.79 2dadA10 SER 2 HB3 0.03 0.02 0.25 -0.04 3.93 4.18 2dadA10 SER 3 H 0.02 -0.01 -0.24 -0.55 8.46 7.69 2dadA10 SER 3 HA 0.01 0.21 0.43 -0.75 4.49 4.38 2dadA10 SER 3 HB2 0.01 0.04 -0.03 -0.04 3.95 3.93 2dadA10 SER 3 HB3 0.01 0.04 -0.00 -0.04 3.93 3.94 2dadA10 GLY 4 H 0.03 -0.02 -0.09 -0.55 8.43 7.80 2dadA10 GLY 4 HA2 0.04 0.25 0.52 -0.51 4.01 4.31 2dadA10 GLY 4 HA3 0.03 0.02 0.28 -0.51 4.01 3.83 2dadA10 SER 5 H 0.07 0.11 -0.16 -0.55 8.46 7.93 2dadA10 SER 5 HA 0.06 0.09 0.68 -0.75 4.49 4.57 2dadA10 SER 5 HB2 0.08 -0.06 0.11 -0.04 3.95 4.03 2dadA10 SER 5 HB3 0.08 0.14 -0.02 -0.04 3.93 4.08 2dadA10 SER 6 H 0.06 0.09 0.19 -0.55 8.46 8.26 2dadA10 SER 6 HA 0.11 0.03 0.44 -0.75 4.49 4.32 2dadA10 SER 6 HB2 0.02 -0.06 0.15 -0.04 3.95 4.03 2dadA10 SER 6 HB3 -0.01 0.11 0.03 -0.04 3.93 4.02 2dadA10 GLY 7 H -0.48 0.03 0.25 -0.55 8.43 7.69 2dadA10 GLY 7 HA2 0.03 0.19 1.09 -0.51 4.01 4.81 2dadA10 GLY 7 HA3 -0.60 0.05 0.41 -0.51 4.01 3.36 2dadA10 GLN 8 H 0.16 0.39 0.17 -0.55 8.47 8.64 2dadA10 GLN 8 HA 0.03 0.17 0.73 -0.75 4.36 4.54 2dadA10 GLN 8 HB2 -0.02 0.05 -0.29 -0.04 2.15 1.84 2dadA10 GLN 8 HB3 -0.04 -0.02 0.03 -0.04 2.02 1.95 2dadA10 GLN 8 HG2 -0.12 0.07 -0.17 -0.04 2.40 2.14 2dadA10 GLN 8 HG3 -0.04 -0.04 -0.08 -0.04 2.39 2.18 2dadA10 GLN 8 HE21 -0.00 0.04 -0.20 -0.04 6.97 6.77 2dadA10 GLN 8 HE22 0.02 -0.04 -0.10 -0.04 7.69 7.53 2dadA10 ILE 9 H -0.78 0.54 0.27 -0.55 8.25 7.73 2dadA10 ILE 9 HA -0.54 0.27 0.93 -0.75 4.18 4.08 2dadA10 ILE 9 HB -3.00 -0.00 -0.06 -0.04 1.89 -1.22 2dadA10 ILE 9 HG12 -0.20 -0.02 -0.21 -0.04 1.49 1.02 2dadA10 ILE 9 HG13 -0.35 0.02 -0.11 -0.04 1.21 0.74 2dadA10 ILE 9 HG23 -0.67 -0.06 -0.01 -0.04 0.93 0.14 2dadA10 ILE 9 HD13 -0.08 0.00 -0.18 -0.04 0.88 0.58 2dadA10 HIS 10 H -0.08 0.25 0.15 -0.55 8.41 8.19 2dadA10 HIS 10 HA -0.25 0.18 0.94 -0.75 4.63 4.75 2dadA10 HIS 10 HB2 -0.11 0.05 -0.16 -0.04 3.26 3.00 2dadA10 HIS 10 HB3 0.04 -0.05 0.11 -0.04 3.20 3.26 2dadA10 HIS 10 HD2 -0.11 0.00 -0.13 -0.04 6.97 6.69 2dadA10 HIS 10 HE1 -0.23 0.00 -0.18 -0.04 7.75 7.30 2dadA10 LEU 11 H -0.18 0.70 0.28 -0.55 8.37 8.63 2dadA10 LEU 11 HA 0.24 0.21 1.01 -0.75 4.35 5.05 2dadA10 LEU 11 HB2 0.44 0.00 0.08 -0.04 1.64 2.12 2dadA10 LEU 11 HB3 0.37 0.06 -0.03 -0.04 1.64 2.00 2dadA10 LEU 11 HG 0.32 0.00 -0.13 -0.04 1.64 1.79 2dadA10 LEU 11 HD13 0.25 0.03 -0.14 -0.04 0.93 1.02 2dadA10 LEU 11 HD23 0.23 -0.05 -0.20 -0.04 0.89 0.82 2dadA10 PHE 12 H 0.46 0.68 0.25 -0.55 8.34 9.17 2dadA10 PHE 12 HA 0.17 0.18 1.12 -0.75 4.62 5.33 2dadA10 PHE 12 HB2 0.18 -0.07 0.15 -0.04 3.15 3.36 2dadA10 PHE 12 HB3 0.15 0.32 -0.02 -0.04 3.06 3.46 2dadA10 PHE 12 HD2 0.24 0.10 -0.30 -0.04 7.28 7.29 2dadA10 PHE 12 HE2 0.09 0.01 -0.20 -0.04 7.38 7.25 2dadA10 PHE 12 HZ -0.54 -0.03 -0.15 -0.04 7.32 6.56 2dadA10 SER 13 H 0.17 0.32 0.00 -0.55 8.46 8.40 2dadA10 SER 13 HA 0.49 0.33 0.40 -0.75 4.49 4.96 2dadA10 SER 13 HB2 0.11 -0.03 0.08 -0.04 3.95 4.07 2dadA10 SER 13 HB3 0.24 -0.14 0.19 -0.04 3.93 4.17 2dadA10 GLU 14 H 0.19 0.31 -0.22 -0.55 8.60 8.34 2dadA10 GLU 14 HA 0.08 0.11 0.77 -0.75 4.29 4.49 2dadA10 GLU 14 HB2 0.07 0.06 -0.75 -0.04 2.09 1.43 2dadA10 GLU 14 HB3 0.03 0.07 -0.09 -0.04 1.99 1.96 2dadA10 GLU 14 HG2 0.10 -0.10 -0.13 -0.04 2.34 2.17 2dadA10 GLU 14 HG3 0.03 -0.07 -0.07 -0.04 2.34 2.19 2dadA10 PRO 15 HA -0.06 0.11 0.44 -0.51 4.44 4.42 2dadA10 PRO 15 HB2 -0.08 0.04 0.05 -0.04 2.28 2.25 2dadA10 PRO 15 HB3 -0.04 -0.02 0.15 -0.04 2.02 2.07 2dadA10 PRO 15 HG2 -0.04 0.03 0.02 -0.04 2.03 2.00 2dadA10 PRO 15 HG3 -0.02 0.02 0.08 -0.04 2.03 2.07 2dadA10 PRO 15 HD2 0.01 0.06 0.19 -0.04 3.68 3.89 2dadA10 PRO 15 HD3 0.01 0.16 0.22 -0.04 3.65 4.01 2dadA10 GLN 16 H -0.33 0.74 0.37 -0.55 8.47 8.70 2dadA10 GLN 16 HA -0.71 -0.03 0.38 -0.75 4.36 3.24 2dadA10 GLN 16 HB2 -0.14 0.15 -0.37 -0.04 2.15 1.76 2dadA10 GLN 16 HB3 -0.14 0.01 0.21 -0.04 2.02 2.05 2dadA10 GLN 16 HG2 -0.16 -0.01 0.04 -0.04 2.40 2.24 2dadA10 GLN 16 HG3 -0.16 -0.03 -0.04 -0.04 2.39 2.11 2dadA10 GLN 16 HE21 -0.05 0.01 0.00 -0.04 6.97 6.88 2dadA10 GLN 16 HE22 -0.04 -0.01 -0.02 -0.04 7.69 7.58 2dadA10 PHE 17 H -0.62 0.09 -0.14 -0.55 8.34 7.12 2dadA10 PHE 17 HA -1.08 0.05 0.20 -0.75 4.62 3.03 2dadA10 PHE 17 HB2 -0.42 0.10 0.10 -0.04 3.15 2.89 2dadA10 PHE 17 HB3 -1.34 -0.02 0.03 -0.04 3.06 1.69 2dadA10 PHE 17 HD2 -0.35 0.09 -0.20 -0.04 7.28 6.78 2dadA10 PHE 17 HE2 -0.01 0.05 -0.19 -0.04 7.38 7.19 2dadA10 PHE 17 HZ 0.02 0.01 -0.31 -0.04 7.32 7.01 2dadA10 GLN 18 H -0.04 0.26 -0.52 -0.55 8.47 7.63 2dadA10 GLN 18 HA 0.03 0.19 0.83 -0.75 4.36 4.65 2dadA10 GLN 18 HB2 -0.01 0.07 -0.13 -0.04 2.15 2.03 2dadA10 GLN 18 HB3 -0.00 -0.20 0.08 -0.04 2.02 1.86 2dadA10 GLN 18 HG2 -0.02 0.02 -0.16 -0.04 2.40 2.20 2dadA10 GLN 18 HG3 -0.07 0.18 -0.30 -0.04 2.39 2.15 2dadA10 GLN 18 HE21 -0.06 0.07 -0.01 -0.04 6.97 6.93 2dadA10 GLN 18 HE22 -0.03 -0.09 -0.03 -0.04 7.69 7.50 2dadA10 GLY 19 H 0.01 0.07 0.09 -0.55 8.43 8.05 2dadA10 GLY 19 HA2 -0.10 0.00 0.32 -0.51 4.01 3.72 2dadA10 GLY 19 HA3 0.01 -0.02 0.42 -0.51 4.01 3.91 2dadA10 HIS 20 H -0.14 0.03 0.17 -0.55 8.41 7.93 2dadA10 HIS 20 HA -0.04 0.05 0.39 -0.75 4.63 4.28 2dadA10 HIS 20 HB2 -0.18 -0.04 0.09 -0.04 3.26 3.10 2dadA10 HIS 20 HB3 -0.23 0.04 0.10 -0.04 3.20 3.07 2dadA10 HIS 20 HD2 0.00 -0.00 0.08 -0.04 6.97 7.01 2dadA10 HIS 20 HE1 -0.02 0.01 0.02 -0.04 7.75 7.71 2dadA10 SER 21 H -0.05 0.17 0.22 -0.55 8.46 8.25 2dadA10 SER 21 HA -0.20 0.26 0.96 -0.75 4.49 4.76 2dadA10 SER 21 HB2 -0.14 -0.01 -0.07 -0.04 3.95 3.69 2dadA10 SER 21 HB3 0.27 0.16 -0.19 -0.04 3.93 4.12 2dadA10 GLN 22 H -0.40 0.90 0.32 -0.55 8.47 8.73 2dadA10 GLN 22 HA -0.44 0.11 0.86 -0.75 4.36 4.13 2dadA10 GLN 22 HB2 -0.08 -0.00 0.02 -0.04 2.15 2.05 2dadA10 GLN 22 HB3 -0.49 0.00 -0.01 -0.04 2.02 1.48 2dadA10 GLN 22 HG2 -0.28 0.04 0.03 -0.04 2.40 2.15 2dadA10 GLN 22 HG3 -0.49 -0.06 -0.59 -0.04 2.39 1.20 2dadA10 GLN 22 HE21 -0.47 -0.01 -0.06 -0.04 6.97 6.39 2dadA10 GLN 22 HE22 -0.19 0.05 0.00 -0.04 7.69 7.50 2dadA10 SER 23 H -0.61 0.17 0.19 -0.55 8.46 7.66 2dadA10 SER 23 HA -0.57 0.28 1.14 -0.75 4.49 4.59 2dadA10 SER 23 HB2 -0.30 0.08 0.01 -0.04 3.95 3.69 2dadA10 SER 23 HB3 -0.81 -0.02 0.00 -0.04 3.93 3.07 2dadA10 PHE 24 H -0.25 0.56 0.27 -0.55 8.34 8.36 2dadA10 PHE 24 HA -0.01 0.12 0.98 -0.75 4.62 4.96 2dadA10 PHE 24 HB2 -0.16 -0.04 0.02 -0.04 3.15 2.93 2dadA10 PHE 24 HB3 0.19 0.11 -0.01 -0.04 3.06 3.31 2dadA10 PHE 24 HD2 -0.03 0.00 -0.11 -0.04 7.28 7.10 2dadA10 PHE 24 HE2 0.10 0.02 -0.12 -0.04 7.38 7.34 2dadA10 PHE 24 HZ 0.20 -0.07 -0.10 -0.04 7.32 7.31 2dadA10 GLU 25 H 0.18 0.09 0.18 -0.55 8.60 8.50 2dadA10 GLU 25 HA 0.17 0.28 0.94 -0.75 4.29 4.92 2dadA10 GLU 25 HB2 0.07 -0.06 0.13 -0.04 2.09 2.19 2dadA10 GLU 25 HB3 0.06 0.03 0.04 -0.04 1.99 2.08 2dadA10 GLU 25 HG2 -0.00 -0.05 -0.15 -0.04 2.34 2.10 2dadA10 GLU 25 HG3 0.01 -0.02 -0.01 -0.04 2.34 2.27 2dadA10 GLU 26 H 0.27 -0.04 0.12 -0.55 8.60 8.39 2dadA10 GLU 26 HA 0.19 0.26 0.91 -0.75 4.29 4.89 2dadA10 GLU 26 HB2 0.12 -0.00 0.13 -0.04 2.09 2.30 2dadA10 GLU 26 HB3 0.12 0.03 0.01 -0.04 1.99 2.11 2dadA10 GLU 26 HG2 0.11 0.03 0.00 -0.04 2.34 2.44 2dadA10 GLU 26 HG3 0.17 -0.14 0.07 -0.04 2.34 2.39 2dadA10 THR 27 H 0.11 0.15 0.13 -0.55 8.28 8.12 2dadA10 THR 27 HA 0.11 -0.08 0.32 -0.75 4.39 3.99 2dadA10 THR 27 HB 0.07 -0.02 0.14 -0.04 4.32 4.48 2dadA10 THR 27 HG23 0.06 0.08 0.02 -0.04 1.22 1.34 2dadA10 THR 28 H 0.21 0.10 0.13 -0.55 8.28 8.18 2dadA10 THR 28 HA 0.11 0.16 0.87 -0.75 4.39 4.78 2dadA10 THR 28 HB -0.15 -0.08 0.00 -0.04 4.32 4.05 2dadA10 THR 28 HG23 -0.11 -0.01 -0.19 -0.04 1.22 0.87 2dadA10 SER 29 H 0.01 0.11 0.23 -0.55 8.46 8.27 2dadA10 SER 29 HA -0.43 0.17 1.01 -0.75 4.49 4.48 2dadA10 SER 29 HB2 -0.31 -0.04 0.11 -0.04 3.95 3.67 2dadA10 SER 29 HB3 -0.13 0.06 0.00 -0.04 3.93 3.83 2dadA10 GLN 30 H -0.03 -0.03 0.19 -0.55 8.47 8.05 2dadA10 GLN 30 HA -0.05 0.33 0.95 -0.75 4.36 4.83 2dadA10 GLN 30 HB2 -0.05 -0.00 -0.10 -0.04 2.15 1.96 2dadA10 GLN 30 HB3 -0.00 -0.05 0.10 -0.04 2.02 2.03 2dadA10 GLN 30 HG2 0.02 0.04 -0.16 -0.04 2.40 2.26 2dadA10 GLN 30 HG3 -0.01 0.02 0.11 -0.04 2.39 2.47 2dadA10 GLN 30 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 2dadA10 GLN 30 HE22 0.00 -0.00 0.00 -0.04 7.69 7.65 2dadA10 ILE 31 H 0.00 0.27 0.20 -0.55 8.25 8.17 2dadA10 ILE 31 HA 0.15 0.07 0.54 -0.75 4.18 4.19 2dadA10 ILE 31 HB 0.01 0.00 0.02 -0.04 1.89 1.88 2dadA10 ILE 31 HG12 -0.02 -0.00 -0.50 -0.04 1.49 0.93 2dadA10 ILE 31 HG13 -0.03 0.21 -0.46 -0.04 1.21 0.90 2dadA10 ILE 31 HG23 0.21 -0.04 -0.12 -0.04 0.93 0.94 2dadA10 ILE 31 HD13 -0.24 -0.03 -0.38 -0.04 0.88 0.19 2dadA10 ASP 32 H 0.35 0.17 0.09 -0.55 8.40 8.46 2dadA10 ASP 32 HA 0.11 0.03 0.38 -0.75 4.63 4.40 2dadA10 ASP 32 HB2 0.21 0.01 0.16 -0.04 2.71 3.05 2dadA10 ASP 32 HB3 0.06 0.04 0.03 -0.04 2.70 2.79 2dadA10 ASP 33 H 0.07 0.17 0.27 -0.55 8.40 8.36 2dadA10 ASP 33 HA 0.04 0.03 0.33 -0.75 4.63 4.27 2dadA10 ASP 33 HB2 0.03 -0.05 -0.06 -0.04 2.71 2.59 2dadA10 ASP 33 HB3 0.06 0.13 -0.02 -0.04 2.70 2.82 2dadA10 SER 34 H 0.07 0.52 -0.49 -0.55 8.46 8.01 2dadA10 SER 34 HA -0.02 0.04 0.10 -0.75 4.49 3.86 2dadA10 SER 34 HB2 -0.03 0.01 -0.02 -0.04 3.95 3.88 2dadA10 SER 34 HB3 0.00 -0.08 -0.14 -0.04 3.93 3.67 2dadA10 PHE 35 H 0.22 0.33 -0.68 -0.55 8.34 7.65 2dadA10 PHE 35 HA -0.03 -0.03 0.33 -0.75 4.62 4.14 2dadA10 PHE 35 HB2 -0.06 -0.07 0.03 -0.04 3.15 3.02 2dadA10 PHE 35 HB3 -0.03 0.22 0.07 -0.04 3.06 3.28 2dadA10 PHE 35 HD2 0.04 0.08 -0.13 -0.04 7.28 7.22 2dadA10 PHE 35 HE2 0.14 -0.05 -0.22 -0.04 7.38 7.20 2dadA10 PHE 35 HZ 0.08 -0.04 -0.22 -0.04 7.32 7.10 2dadA10 SER 36 H 0.01 0.04 0.20 -0.55 8.46 8.16 2dadA10 SER 36 HA -0.29 -0.00 0.42 -0.75 4.49 3.86 2dadA10 SER 36 HB2 -0.00 -0.05 0.08 -0.04 3.95 3.93 2dadA10 SER 36 HB3 -0.12 0.06 0.01 -0.04 3.93 3.85 2dadA10 THR 37 H -0.48 0.27 0.20 -0.55 8.28 7.72 2dadA10 THR 37 HA 0.02 0.21 0.81 -0.75 4.39 4.67 2dadA10 THR 37 HB -0.87 -0.10 0.04 -0.04 4.32 3.35 2dadA10 THR 37 HG23 0.22 -0.01 -0.22 -0.04 1.22 1.16 2dadA10 LYS 38 H 0.07 0.46 0.04 -0.55 8.42 8.44 2dadA10 LYS 38 HA -0.04 0.06 0.75 -0.75 4.32 4.33 2dadA10 LYS 38 HB2 0.04 0.23 -0.01 -0.04 1.87 2.09 2dadA10 LYS 38 HB3 0.00 -0.11 -0.02 -0.04 1.79 1.62 2dadA10 LYS 38 HG2 -0.02 -0.12 0.08 -0.04 1.46 1.35 2dadA10 LYS 38 HG3 -0.04 0.00 -0.06 -0.04 1.46 1.32 2dadA10 LYS 38 HD2 0.03 0.25 0.12 -0.04 1.69 2.04 2dadA10 LYS 38 HD3 -0.00 -0.07 0.07 -0.04 1.68 1.64 2dadA10 LYS 38 HE2 -0.01 -0.05 0.01 -0.04 2.99 2.90 2dadA10 LYS 38 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2dadA10 SER 39 H 0.17 0.34 0.05 -0.55 8.46 8.48 2dadA10 SER 39 HA 0.14 0.17 0.71 -0.75 4.49 4.76 2dadA10 SER 39 HB2 0.01 0.22 0.21 -0.04 3.95 4.34 2dadA10 SER 39 HB3 -0.10 0.08 0.01 -0.04 3.93 3.88 2dadA10 CYS 40 H 0.38 0.42 0.31 -0.55 8.50 9.06 2dadA10 CYS 40 HA 0.45 0.27 0.94 -0.75 4.58 5.49 2dadA10 CYS 40 HB2 0.20 -0.10 -0.02 -0.04 2.97 3.02 2dadA10 CYS 40 HB3 0.27 0.02 -0.26 -0.04 2.97 2.96 2dadA10 ARG 41 H 0.24 0.18 0.15 -0.55 8.46 8.48 2dadA10 ARG 41 HA 0.15 0.17 0.93 -0.75 4.34 4.84 2dadA10 ARG 41 HB2 0.36 0.04 -0.17 -0.04 1.90 2.09 2dadA10 ARG 41 HB3 0.12 -0.04 0.15 -0.04 1.80 1.98 2dadA10 ARG 41 HG2 -0.39 0.07 -0.14 -0.04 1.67 1.18 2dadA10 ARG 41 HG3 -0.25 -0.05 0.02 -0.04 1.67 1.34 2dadA10 ARG 41 HD2 -0.28 -0.02 -0.08 -0.04 3.22 2.80 2dadA10 ARG 41 HD3 -0.12 0.00 -0.08 -0.04 3.22 2.99 2dadA10 VAL 42 H 0.13 0.46 0.20 -0.55 8.24 8.48 2dadA10 VAL 42 HA -0.06 0.11 0.70 -0.75 4.13 4.13 2dadA10 VAL 42 HB 0.19 0.06 -0.01 -0.04 2.12 2.33 2dadA10 VAL 42 HG13 0.31 -0.06 -0.26 -0.04 0.97 0.92 2dadA10 VAL 42 HG23 0.24 -0.04 -0.16 -0.04 0.95 0.94 2dadA10 SER 43 H 0.04 0.34 0.09 -0.55 8.46 8.38 2dadA10 SER 43 HA 0.03 -0.03 0.70 -0.75 4.49 4.44 2dadA10 SER 43 HB2 -0.07 0.03 -0.25 -0.04 3.95 3.62 2dadA10 SER 43 HB3 -0.02 0.10 0.14 -0.04 3.93 4.11 2dadA10 GLY 44 H 0.11 0.04 0.10 -0.55 8.43 8.14 2dadA10 GLY 44 HA2 0.13 -0.05 0.34 -0.51 4.01 3.91 2dadA10 GLY 44 HA3 0.12 0.38 0.81 -0.51 4.01 4.82 2dadA10 GLY 45 H 0.18 -0.03 0.13 -0.55 8.43 8.16 2dadA10 GLY 45 HA2 0.16 -0.04 0.44 -0.51 4.01 4.06 2dadA10 GLY 45 HA3 0.38 0.29 0.81 -0.51 4.01 4.98 2dadA10 SER 46 H 0.07 0.25 0.17 -0.55 8.46 8.39 2dadA10 SER 46 HA 0.25 0.34 0.72 -0.75 4.49 5.04 2dadA10 SER 46 HB2 -0.01 0.03 0.03 -0.04 3.95 3.96 2dadA10 SER 46 HB3 0.07 -0.10 0.03 -0.04 3.93 3.89 2dadA10 TRP 47 H 0.27 0.32 0.28 -0.55 7.97 8.29 2dadA10 TRP 47 HA 0.08 0.18 0.84 -0.75 4.62 4.96 2dadA10 TRP 47 HB2 0.06 0.03 -0.02 -0.04 3.23 3.26 2dadA10 TRP 47 HB3 0.03 -0.02 -0.18 -0.04 3.23 3.02 2dadA10 TRP 47 HD1 0.16 0.12 -0.62 -0.04 7.22 6.84 2dadA10 TRP 47 HE1 -0.01 0.02 -0.35 -0.04 10.20 9.82 2dadA10 TRP 47 HE3 0.07 -0.04 -0.22 -0.04 7.59 7.36 2dadA10 TRP 47 HZ2 -0.26 0.20 -0.31 -0.04 7.44 7.03 2dadA10 TRP 47 HZ3 0.09 -0.05 -0.23 -0.04 7.13 6.90 2dadA10 TRP 47 HH2 0.10 -0.02 -0.66 -0.04 7.19 6.58 2dadA10 VAL 48 H 0.01 0.43 0.15 -0.55 8.24 8.29 2dadA10 VAL 48 HA -0.16 0.28 0.71 -0.75 4.13 4.20 2dadA10 VAL 48 HB -0.07 -0.00 0.05 -0.04 2.12 2.06 2dadA10 VAL 48 HG13 -0.81 -0.00 -0.37 -0.04 0.97 -0.25 2dadA10 VAL 48 HG23 -0.10 -0.00 -0.17 -0.04 0.95 0.64 2dadA10 VAL 49 H -0.32 0.81 0.26 -0.55 8.24 8.44 2dadA10 VAL 49 HA -0.18 0.23 0.97 -0.75 4.13 4.41 2dadA10 VAL 49 HB -1.66 -0.05 -0.10 -0.04 2.12 0.27 2dadA10 VAL 49 HG13 -0.54 0.01 -0.18 -0.04 0.97 0.22 2dadA10 VAL 49 HG23 -0.78 -0.00 0.11 -0.04 0.95 0.23 2dadA10 TYR 50 H 0.27 0.63 0.27 -0.55 8.29 8.91 2dadA10 TYR 50 HA 0.11 0.28 1.01 -0.75 4.56 5.20 2dadA10 TYR 50 HB2 0.11 -0.10 0.14 -0.04 3.06 3.17 2dadA10 TYR 50 HB3 0.07 0.28 -0.00 -0.04 2.98 3.29 2dadA10 TYR 50 HD2 0.08 0.20 -0.28 -0.04 7.15 7.11 2dadA10 TYR 50 HE2 -0.03 -0.00 -0.25 -0.04 6.85 6.53 2dadA10 ASP 51 H 0.28 0.28 0.13 -0.55 8.40 8.55 2dadA10 ASP 51 HA 0.20 0.21 0.69 -0.75 4.63 4.98 2dadA10 ASP 51 HB2 0.23 -0.07 0.01 -0.04 2.71 2.84 2dadA10 ASP 51 HB3 0.21 -0.04 0.12 -0.04 2.70 2.94 2dadA10 GLY 52 H 0.18 0.07 -0.78 -0.55 8.43 7.35 2dadA10 GLY 52 HA2 0.04 0.12 0.92 -0.51 4.01 4.58 2dadA10 GLY 52 HA3 0.06 0.19 0.14 -0.51 4.01 3.89 2dadA10 GLU 53 H -0.01 0.15 0.08 -0.55 8.60 8.28 2dadA10 GLU 53 HA -0.11 0.09 0.37 -0.75 4.29 3.89 2dadA10 GLU 53 HB2 -0.05 0.00 0.06 -0.04 2.09 2.06 2dadA10 GLU 53 HB3 -0.09 0.02 0.08 -0.04 1.99 1.96 2dadA10 GLU 53 HG2 -0.04 0.02 0.08 -0.04 2.34 2.37 2dadA10 GLU 53 HG3 -0.02 -0.02 0.09 -0.04 2.34 2.35 2dadA10 ASN 54 H -0.32 0.28 0.23 -0.55 8.53 8.18 2dadA10 ASN 54 HA -0.52 0.01 0.35 -0.75 4.76 3.85 2dadA10 ASN 54 HB2 -0.10 0.25 -0.06 -0.04 2.88 2.92 2dadA10 ASN 54 HB3 -0.11 0.00 0.18 -0.04 2.79 2.82 2dadA10 ASN 54 HD21 -0.09 -0.05 -0.46 -0.04 7.03 6.38 2dadA10 ASN 54 HD22 -0.08 0.00 -0.08 -0.04 7.74 7.54 2dadA10 PHE 55 H -0.56 0.06 -0.05 -0.55 8.34 7.24 2dadA10 PHE 55 HA -0.48 -0.01 0.25 -0.75 4.62 3.62 2dadA10 PHE 55 HB2 -0.27 0.14 0.03 -0.04 3.15 3.02 2dadA10 PHE 55 HB3 -0.73 -0.03 0.07 -0.04 3.06 2.33 2dadA10 PHE 55 HD2 -0.41 0.03 -0.14 -0.04 7.28 6.72 2dadA10 PHE 55 HE2 -0.08 0.18 0.06 -0.04 7.38 7.49 2dadA10 PHE 55 HZ -0.06 -0.05 -0.17 -0.04 7.32 7.01 2dadA10 THR 56 H -0.03 0.41 -0.50 -0.55 8.28 7.62 2dadA10 THR 56 HA 0.02 0.19 0.76 -0.75 4.39 4.61 2dadA10 THR 56 HB 0.01 -0.13 0.02 -0.04 4.32 4.18 2dadA10 THR 56 HG23 -0.02 0.04 -0.12 -0.04 1.22 1.07 2dadA10 GLY 57 H 0.03 0.13 0.10 -0.55 8.43 8.14 2dadA10 GLY 57 HA2 0.04 0.00 0.29 -0.51 4.01 3.84 2dadA10 GLY 57 HA3 0.07 0.05 0.62 -0.51 4.01 4.23 2dadA10 ASN 58 H 0.07 0.06 0.14 -0.55 8.53 8.26 2dadA10 ASN 58 HA -0.08 0.19 0.72 -0.75 4.76 4.84 2dadA10 ASN 58 HB2 -0.02 -0.03 0.03 -0.04 2.88 2.82 2dadA10 ASN 58 HB3 -0.38 0.03 0.09 -0.04 2.79 2.49 2dadA10 ASN 58 HD21 0.11 -0.02 0.04 -0.04 7.03 7.11 2dadA10 ASN 58 HD22 0.06 0.03 -0.02 -0.04 7.74 7.76 2dadA10 GLN 59 H -0.44 0.21 0.13 -0.55 8.47 7.83 2dadA10 GLN 59 HA -0.48 0.21 0.72 -0.75 4.36 4.06 2dadA10 GLN 59 HB2 -0.47 -0.04 -0.17 -0.04 2.15 1.43 2dadA10 GLN 59 HB3 0.08 0.10 -0.30 -0.04 2.02 1.86 2dadA10 GLN 59 HG2 -0.16 -0.05 0.06 -0.04 2.40 2.21 2dadA10 GLN 59 HG3 -0.18 -0.03 -0.11 -0.04 2.39 2.03 2dadA10 GLN 59 HE21 -0.06 -0.04 -0.10 -0.04 6.97 6.73 2dadA10 GLN 59 HE22 -0.00 0.02 -0.08 -0.04 7.69 7.59 2dadA10 TYR 60 H -0.33 0.41 0.10 -0.55 8.29 7.92 2dadA10 TYR 60 HA -0.12 0.14 0.97 -0.75 4.56 4.80 2dadA10 TYR 60 HB2 -0.21 -0.02 0.15 -0.04 3.06 2.94 2dadA10 TYR 60 HB3 -0.10 0.11 0.05 -0.04 2.98 3.00 2dadA10 TYR 60 HD2 -0.08 0.20 -0.02 -0.04 7.15 7.21 2dadA10 TYR 60 HE2 0.03 -0.03 -0.09 -0.04 6.85 6.71 2dadA10 VAL 61 H -0.04 0.13 0.11 -0.55 8.24 7.89 2dadA10 VAL 61 HA -0.06 0.14 0.50 -0.75 4.13 3.96 2dadA10 VAL 61 HB -0.00 -0.09 -0.00 -0.04 2.12 1.99 2dadA10 VAL 61 HG13 -0.07 -0.00 -0.09 -0.04 0.97 0.77 2dadA10 VAL 61 HG23 0.01 0.00 -0.08 -0.04 0.95 0.84 2dadA10 LEU 62 H 0.08 -0.00 0.17 -0.55 8.37 8.06 2dadA10 LEU 62 HA 0.03 0.17 0.80 -0.75 4.35 4.59 2dadA10 LEU 62 HB2 0.15 -0.11 0.13 -0.04 1.64 1.76 2dadA10 LEU 62 HB3 0.01 0.06 0.03 -0.04 1.64 1.70 2dadA10 LEU 62 HG -0.08 0.06 -0.64 -0.04 1.64 0.94 2dadA10 LEU 62 HD13 -0.08 -0.04 -0.12 -0.04 0.93 0.65 2dadA10 LEU 62 HD23 -0.35 0.05 0.03 -0.04 0.89 0.58 2dadA10 GLU 63 H 0.23 0.20 0.10 -0.55 8.60 8.58 2dadA10 GLU 63 HA 0.15 0.03 0.57 -0.75 4.29 4.29 2dadA10 GLU 63 HB2 0.18 0.07 0.02 -0.04 2.09 2.32 2dadA10 GLU 63 HB3 0.11 0.00 0.08 -0.04 1.99 2.14 2dadA10 GLU 63 HG2 0.08 -0.02 -0.00 -0.04 2.34 2.36 2dadA10 GLU 63 HG3 0.11 -0.06 -0.03 -0.04 2.34 2.31 2dadA10 GLU 64 H 0.12 0.04 0.08 -0.55 8.60 8.30 2dadA10 GLU 64 HA 0.11 0.04 0.27 -0.75 4.29 3.95 2dadA10 GLU 64 HB2 0.10 -0.11 0.11 -0.04 2.09 2.15 2dadA10 GLU 64 HB3 0.06 0.00 0.14 -0.04 1.99 2.16 2dadA10 GLU 64 HG2 0.02 0.26 0.03 -0.04 2.34 2.61 2dadA10 GLU 64 HG3 0.05 -0.13 0.06 -0.04 2.34 2.28 2dadA10 GLY 65 H -0.03 0.34 0.34 -0.55 8.43 8.53 2dadA10 GLY 65 HA2 -0.06 -0.04 0.38 -0.51 4.01 3.78 2dadA10 GLY 65 HA3 -0.17 0.15 0.53 -0.51 4.01 4.01 2dadA10 HIS 66 H 0.15 0.12 0.17 -0.55 8.41 8.30 2dadA10 HIS 66 HA 0.02 0.10 0.80 -0.75 4.63 4.80 2dadA10 HIS 66 HB2 0.01 -0.02 0.16 -0.04 3.26 3.37 2dadA10 HIS 66 HB3 -0.22 0.05 0.03 -0.04 3.20 3.01 2dadA10 HIS 66 HD2 -0.50 0.04 -0.03 -0.04 6.97 6.44 2dadA10 HIS 66 HE1 -0.07 0.00 -0.01 -0.04 7.75 7.63 2dadA10 TYR 67 H 0.42 0.71 0.44 -0.55 8.29 9.31 2dadA10 TYR 67 HA 0.16 0.16 0.95 -0.75 4.56 5.07 2dadA10 TYR 67 HB2 0.19 -0.03 0.29 -0.04 3.06 3.47 2dadA10 TYR 67 HB3 0.12 0.10 0.11 -0.04 2.98 3.26 2dadA10 TYR 67 HD2 0.10 -0.08 -0.16 -0.04 7.15 6.98 2dadA10 TYR 67 HE2 0.08 0.14 -0.11 -0.04 6.85 6.91 2dadA10 PRO 68 HA -0.94 0.01 0.50 -0.51 4.44 3.50 2dadA10 PRO 68 HB2 -0.18 -0.00 0.02 -0.04 2.28 2.08 2dadA10 PRO 68 HB3 -0.27 0.07 0.10 -0.04 2.02 1.88 2dadA10 PRO 68 HG2 0.00 -0.06 0.14 -0.04 2.03 2.07 2dadA10 PRO 68 HG3 0.01 0.08 0.10 -0.04 2.03 2.18 2dadA10 PRO 68 HD2 0.13 0.10 0.34 -0.04 3.68 4.21 2dadA10 PRO 68 HD3 0.17 0.33 0.09 -0.04 3.65 4.20 2dadA10 CYS 69 H 0.05 0.17 0.01 -0.55 8.50 8.18 2dadA10 CYS 69 HA -0.02 0.25 0.82 -0.75 4.58 4.88 2dadA10 CYS 69 HB2 -0.03 0.03 -0.10 -0.04 2.97 2.83 2dadA10 CYS 69 HB3 0.01 -0.11 0.00 -0.04 2.97 2.83 2dadA10 LEU 70 H 0.00 0.09 0.20 -0.55 8.37 8.12 2dadA10 LEU 70 HA 0.02 0.16 0.54 -0.75 4.35 4.31 2dadA10 LEU 70 HB2 -0.02 -0.14 0.14 -0.04 1.64 1.58 2dadA10 LEU 70 HB3 -0.03 0.18 -0.15 -0.04 1.64 1.60 2dadA10 LEU 70 HG -0.02 0.15 0.26 -0.04 1.64 1.99 2dadA10 LEU 70 HD13 -0.08 0.11 0.16 -0.04 0.93 1.08 2dadA10 LEU 70 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 2dadA10 SER 71 H 0.00 0.04 0.01 -0.55 8.46 7.97 2dadA10 SER 71 HA 0.00 0.21 0.28 -0.75 4.49 4.23 2dadA10 SER 71 HB2 0.01 0.03 0.10 -0.04 3.95 4.04 2dadA10 SER 71 HB3 0.02 -0.11 0.06 -0.04 3.93 3.86 2dadA10 ALA 72 H 0.07 -0.01 -0.39 -0.55 8.40 7.52 2dadA10 ALA 72 HA 0.11 0.05 0.33 -0.75 4.34 4.07 2dadA10 ALA 72 HB3 0.21 0.00 0.06 -0.04 1.41 1.64 2dadA10 MET 73 H 0.05 0.23 -0.35 -0.55 8.47 7.85 2dadA10 MET 73 HA -0.35 0.03 0.54 -0.75 4.52 3.99 2dadA10 MET 73 HB2 -0.11 0.06 0.17 -0.04 2.15 2.22 2dadA10 MET 73 HB3 -0.34 -0.04 0.08 -0.04 2.03 1.69 2dadA10 MET 73 HG2 -1.10 -0.06 0.01 -0.04 2.63 1.44 2dadA10 MET 73 HG3 -0.08 -0.03 0.08 -0.04 2.56 2.50 2dadA10 MET 73 HE3 0.12 -0.01 -0.16 -0.04 2.10 2.01 2dadA10 GLY 74 H -0.01 0.50 -0.18 -0.55 8.43 8.20 2dadA10 GLY 74 HA2 0.01 0.03 0.33 -0.51 4.01 3.87 2dadA10 GLY 74 HA3 -0.00 0.13 0.85 -0.51 4.01 4.48 2dadA10 CYS 75 H -0.10 0.08 -0.35 -0.55 8.50 7.59 2dadA10 CYS 75 HA -0.37 0.03 0.29 -0.75 4.58 3.78 2dadA10 CYS 75 HB2 -0.05 -0.04 0.01 -0.04 2.97 2.85 2dadA10 CYS 75 HB3 -0.15 0.04 0.00 -0.04 2.97 2.82 2dadA10 PRO 76 HA -0.04 0.14 0.39 -0.51 4.44 4.42 2dadA10 PRO 76 HB2 -0.04 0.08 -0.15 -0.04 2.28 2.13 2dadA10 PRO 76 HB3 -0.03 0.03 0.06 -0.04 2.02 2.04 2dadA10 PRO 76 HG2 -0.08 -0.02 -0.12 -0.04 2.03 1.77 2dadA10 PRO 76 HG3 -0.04 0.03 -0.00 -0.04 2.03 1.98 2dadA10 PRO 76 HD2 -0.32 0.02 0.15 -0.04 3.68 3.49 2dadA10 PRO 76 HD3 -0.23 0.16 0.13 -0.04 3.65 3.67 2dadA10 PRO 77 HA -0.04 -0.01 0.45 -0.51 4.44 4.34 2dadA10 PRO 77 HB2 -0.02 0.04 0.16 -0.04 2.28 2.42 2dadA10 PRO 77 HB3 -0.02 -0.01 0.14 -0.04 2.02 2.08 2dadA10 PRO 77 HG2 -0.02 0.05 0.15 -0.04 2.03 2.17 2dadA10 PRO 77 HG3 -0.01 0.03 0.11 -0.04 2.03 2.12 2dadA10 PRO 77 HD2 -0.02 0.10 0.15 -0.04 3.68 3.87 2dadA10 PRO 77 HD3 -0.02 0.16 0.18 -0.04 3.65 3.92 2dadA10 GLY 78 H -0.07 0.19 0.30 -0.55 8.43 8.32 2dadA10 GLY 78 HA2 -0.06 0.01 0.30 -0.51 4.01 3.74 2dadA10 GLY 78 HA3 -0.04 0.19 0.93 -0.51 4.01 4.57 2dadA10 ALA 79 H -0.14 0.08 0.17 -0.55 8.40 7.97 2dadA10 ALA 79 HA -0.09 0.18 0.78 -0.75 4.34 4.45 2dadA10 ALA 79 HB3 -0.13 0.02 0.00 -0.04 1.41 1.26 2dadA10 THR 80 H -0.10 0.19 0.08 -0.55 8.28 7.90 2dadA10 THR 80 HA -0.42 0.04 0.87 -0.75 4.39 4.12 2dadA10 THR 80 HB -0.07 -0.03 0.09 -0.04 4.32 4.26 2dadA10 THR 80 HG23 -0.12 0.03 -0.23 -0.04 1.22 0.86 2dadA10 PHE 81 H -0.65 0.16 -0.04 -0.55 8.34 7.26 2dadA10 PHE 81 HA 0.00 0.07 0.29 -0.75 4.62 4.22 2dadA10 PHE 81 HB2 -0.12 0.02 -0.11 -0.04 3.15 2.89 2dadA10 PHE 81 HB3 -0.00 0.02 -0.12 -0.04 3.06 2.91 2dadA10 PHE 81 HD2 -0.03 -0.02 -0.30 -0.04 7.28 6.89 2dadA10 PHE 81 HE2 -0.09 -0.01 -0.18 -0.04 7.38 7.07 2dadA10 PHE 81 HZ -0.11 0.02 -0.11 -0.04 7.32 7.08 2dadA10 LYS 82 H 0.17 0.70 0.34 -0.55 8.42 9.08 2dadA10 LYS 82 HA 0.01 0.08 0.85 -0.75 4.32 4.50 2dadA10 LYS 82 HB2 0.04 0.04 -0.29 -0.04 1.87 1.62 2dadA10 LYS 82 HB3 -0.02 -0.08 -0.02 -0.04 1.79 1.63 2dadA10 LYS 82 HG2 0.01 -0.07 -0.10 -0.04 1.46 1.25 2dadA10 LYS 82 HG3 -0.00 -0.01 -0.13 -0.04 1.46 1.28 2dadA10 LYS 82 HD2 0.04 -0.15 -0.78 -0.04 1.69 0.76 2dadA10 LYS 82 HD3 0.07 -0.10 -0.36 -0.04 1.68 1.25 2dadA10 LYS 82 HE2 -0.01 -0.07 -0.12 -0.04 2.99 2.75 2dadA10 LYS 82 HE3 0.00 0.11 0.05 -0.04 2.99 3.11 2dadA10 SER 83 H 0.15 0.34 0.23 -0.55 8.46 8.64 2dadA10 SER 83 HA -0.00 0.05 0.43 -0.75 4.49 4.21 2dadA10 SER 83 HB2 -0.10 0.21 0.20 -0.04 3.95 4.22 2dadA10 SER 83 HB3 -0.32 0.08 0.03 -0.04 3.93 3.68 2dadA10 LEU 84 H 0.24 0.70 0.24 -0.55 8.37 9.00 2dadA10 LEU 84 HA 0.33 0.41 0.99 -0.75 4.35 5.33 2dadA10 LEU 84 HB2 0.30 -0.13 -0.03 -0.04 1.64 1.75 2dadA10 LEU 84 HB3 0.50 -0.00 -0.02 -0.04 1.64 2.07 2dadA10 LEU 84 HG -0.13 -0.13 -0.56 -0.04 1.64 0.78 2dadA10 LEU 84 HD13 -0.83 0.01 -0.18 -0.04 0.93 -0.12 2dadA10 LEU 84 HD23 0.03 0.06 -0.25 -0.04 0.89 0.68 2dadA10 ARG 85 H 0.23 0.24 0.08 -0.55 8.46 8.46 2dadA10 ARG 85 HA -0.11 0.05 0.69 -0.75 4.34 4.22 2dadA10 ARG 85 HB2 0.02 0.08 -0.28 -0.04 1.90 1.68 2dadA10 ARG 85 HB3 0.01 -0.08 0.09 -0.04 1.80 1.77 2dadA10 ARG 85 HG2 -0.23 0.03 -0.22 -0.04 1.67 1.21 2dadA10 ARG 85 HG3 -0.31 0.02 0.03 -0.04 1.67 1.37 2dadA10 ARG 85 HD2 -0.40 0.03 -0.08 -0.04 3.22 2.73 2dadA10 ARG 85 HD3 -0.12 -0.04 -0.09 -0.04 3.22 2.93 2dadA10 PHE 86 H -0.43 0.10 -0.04 -0.55 8.34 7.42 2dadA10 PHE 86 HA -2.07 0.11 0.45 -0.75 4.62 2.35 2dadA10 PHE 86 HB2 -1.85 0.04 -0.11 -0.04 3.15 1.19 2dadA10 PHE 86 HB3 -0.57 -0.09 0.08 -0.04 3.06 2.44 2dadA10 PHE 86 HD2 -0.52 0.02 -0.07 -0.04 7.28 6.68 2dadA10 PHE 86 HE2 -0.00 0.09 0.06 -0.04 7.38 7.49 2dadA10 PHE 86 HZ 0.01 0.12 0.04 -0.04 7.32 7.45 2dadA10 ILE 87 H -0.55 0.57 0.30 -0.55 8.25 8.02 2dadA10 ILE 87 HA -0.46 0.06 0.56 -0.75 4.18 3.59 2dadA10 ILE 87 HB -0.17 -0.17 0.05 -0.04 1.89 1.56 2dadA10 ILE 87 HG12 -0.18 0.02 -0.12 -0.04 1.49 1.17 2dadA10 ILE 87 HG13 -0.24 0.18 -0.01 -0.04 1.21 1.09 2dadA10 ILE 87 HG23 -0.17 0.03 -0.19 -0.04 0.93 0.57 2dadA10 ILE 87 HD13 -0.07 -0.06 -0.22 -0.04 0.88 0.50 2dadA10 SER 88 H -0.68 0.20 0.15 -0.55 8.46 7.58 2dadA10 SER 88 HA -0.63 0.01 0.39 -0.75 4.49 3.50 2dadA10 SER 88 HB2 -0.19 0.04 0.05 -0.04 3.95 3.81 2dadA10 SER 88 HB3 -0.51 -0.01 0.12 -0.04 3.93 3.49 2dadA10 GLY 89 H -0.05 0.07 0.28 -0.55 8.43 8.19 2dadA10 GLY 89 HA2 0.01 -0.09 0.48 -0.51 4.01 3.90 2dadA10 GLY 89 HA3 -0.03 0.16 0.45 -0.51 4.01 4.08 2dadA10 PRO 90 HA -0.03 0.05 0.37 -0.51 4.44 4.31 2dadA10 PRO 90 HB2 0.01 0.12 -0.00 -0.04 2.28 2.37 2dadA10 PRO 90 HB3 0.03 -0.06 0.10 -0.04 2.02 2.05 2dadA10 PRO 90 HG2 0.02 0.10 -0.06 -0.04 2.03 2.05 2dadA10 PRO 90 HG3 0.05 -0.03 0.05 -0.04 2.03 2.06 2dadA10 PRO 90 HD2 0.03 0.15 0.21 -0.04 3.68 4.02 2dadA10 PRO 90 HD3 0.05 -0.04 0.23 -0.04 3.65 3.84 2dadA10 SER 91 H -0.01 0.05 0.11 -0.55 8.46 8.06 2dadA10 SER 91 HA -0.02 0.13 0.59 -0.75 4.49 4.43 2dadA10 SER 91 HB2 -0.01 -0.06 0.12 -0.04 3.95 3.96 2dadA10 SER 91 HB3 -0.01 0.06 -0.03 -0.04 3.93 3.91 2dadA10 SER 92 H -0.01 0.18 0.18 -0.55 8.46 8.27 2dadA10 SER 92 HA 0.00 0.10 0.72 -0.75 4.49 4.57 2dadA10 SER 92 HB2 -0.00 -0.01 0.09 -0.04 3.95 3.99 2dadA10 SER 92 HB3 0.00 0.04 0.00 -0.04 3.93 3.93 2dadA10 GLY 93 H 0.00 0.17 0.06 -0.55 8.43 8.11 2dadA10 GLY 93 HA2 -0.00 0.26 0.72 -0.51 4.01 4.47 2dadA10 GLY 93 HA3 0.00 0.06 0.13 -0.51 4.01 3.69