============================================================================= 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 -3.047 -6.106 9.038 -99.200 -91.000 PHE 12 1.000 -5.805 -9.078 6.962 -99.200 -91.000 PHE 17 1.000 -10.490 -8.067 4.520 -99.200 -91.000 HIS 20 0.900 -1.171 -17.680 11.865 -99.200 -91.000 PHE 24 1.000 4.889 -7.459 5.746 -99.200 -91.000 PHE 35 1.000 1.780 -13.904 5.438 -99.200 -91.000 TRP 47 1.040 2.155 -0.915 0.627 -99.200 -91.000 TRP6 47 1.020 4.071 -1.313 1.945 -99.200 -91.000 TYR 50 0.840 8.104 -6.606 -6.434 -99.200 -91.000 PHE 55 1.000 12.333 -5.364 -3.343 -99.200 -91.000 TYR 60 0.840 1.344 -9.956 -10.239 -99.200 -91.000 HIS 66 0.900 -10.440 -2.012 4.157 -99.200 -91.000 TYR 67 0.840 -7.246 -4.617 -3.266 -99.200 -91.000 PHE 81 1.000 0.540 -11.198 -2.433 -99.200 -91.000 PHE 86 1.000 4.965 4.291 0.037 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dadA17 GLY 1 HA2 0.00 -0.06 0.19 -0.51 4.01 3.63 2dadA17 GLY 1 HA3 -0.01 -0.07 0.22 -0.51 4.01 3.64 2dadA17 SER 2 H -0.03 0.20 0.04 -0.55 8.46 8.12 2dadA17 SER 2 HA -0.01 0.06 0.61 -0.75 4.49 4.40 2dadA17 SER 2 HB2 -0.09 0.05 -0.30 -0.04 3.95 3.57 2dadA17 SER 2 HB3 -0.19 0.02 -0.12 -0.04 3.93 3.60 2dadA17 SER 3 H 0.00 0.12 0.09 -0.55 8.46 8.12 2dadA17 SER 3 HA -0.01 0.10 0.53 -0.75 4.49 4.36 2dadA17 SER 3 HB2 0.00 0.01 0.12 -0.04 3.95 4.04 2dadA17 SER 3 HB3 0.01 -0.07 0.14 -0.04 3.93 3.96 2dadA17 GLY 4 H 0.02 -0.01 -0.00 -0.55 8.43 7.89 2dadA17 GLY 4 HA2 0.02 0.07 0.32 -0.51 4.01 3.91 2dadA17 GLY 4 HA3 0.04 -0.03 0.36 -0.51 4.01 3.87 2dadA17 SER 5 H 0.06 0.02 0.13 -0.55 8.46 8.12 2dadA17 SER 5 HA -0.01 0.11 0.50 -0.75 4.49 4.34 2dadA17 SER 5 HB2 0.05 0.08 0.02 -0.04 3.95 4.06 2dadA17 SER 5 HB3 0.05 -0.01 0.14 -0.04 3.93 4.06 2dadA17 SER 6 H -0.08 0.15 0.16 -0.55 8.46 8.15 2dadA17 SER 6 HA -0.62 0.02 0.54 -0.75 4.49 3.67 2dadA17 SER 6 HB2 -0.15 0.13 0.08 -0.04 3.95 3.97 2dadA17 SER 6 HB3 -0.13 0.06 0.11 -0.04 3.93 3.93 2dadA17 GLY 7 H -1.44 0.10 0.07 -0.55 8.43 6.61 2dadA17 GLY 7 HA2 0.24 -0.05 0.24 -0.51 4.01 3.93 2dadA17 GLY 7 HA3 0.49 -0.07 -0.04 -0.51 4.01 3.88 2dadA17 GLN 8 H 0.50 0.17 0.11 -0.55 8.47 8.71 2dadA17 GLN 8 HA 0.26 0.30 0.87 -0.75 4.36 5.03 2dadA17 GLN 8 HB2 0.13 0.04 -0.11 -0.04 2.15 2.17 2dadA17 GLN 8 HB3 0.10 0.03 0.12 -0.04 2.02 2.22 2dadA17 GLN 8 HG2 -0.04 0.01 -0.11 -0.04 2.40 2.22 2dadA17 GLN 8 HG3 0.04 -0.02 -0.05 -0.04 2.39 2.31 2dadA17 GLN 8 HE21 0.01 0.01 -0.17 -0.04 6.97 6.79 2dadA17 GLN 8 HE22 0.04 -0.04 -0.09 -0.04 7.69 7.56 2dadA17 ILE 9 H -0.50 0.58 0.27 -0.55 8.25 8.06 2dadA17 ILE 9 HA -0.28 0.30 1.06 -0.75 4.18 4.51 2dadA17 ILE 9 HB -2.07 -0.00 -0.20 -0.04 1.89 -0.42 2dadA17 ILE 9 HG12 -0.17 -0.02 -0.26 -0.04 1.49 0.99 2dadA17 ILE 9 HG13 -0.19 0.01 -0.14 -0.04 1.21 0.85 2dadA17 ILE 9 HG23 -1.04 -0.04 -0.06 -0.04 0.93 -0.26 2dadA17 ILE 9 HD13 -0.15 0.00 -0.15 -0.04 0.88 0.53 2dadA17 HIS 10 H -0.02 0.40 0.22 -0.55 8.41 8.46 2dadA17 HIS 10 HA -0.26 0.16 1.01 -0.75 4.63 4.79 2dadA17 HIS 10 HB2 -0.11 0.02 -0.11 -0.04 3.26 3.02 2dadA17 HIS 10 HB3 -0.01 -0.05 0.09 -0.04 3.20 3.19 2dadA17 HIS 10 HD2 -1.79 0.13 -0.37 -0.04 6.97 4.89 2dadA17 HIS 10 HE1 -0.10 -0.01 -0.09 -0.04 7.75 7.50 2dadA17 LEU 11 H -0.27 0.79 0.30 -0.55 8.37 8.64 2dadA17 LEU 11 HA 0.19 0.20 1.00 -0.75 4.35 4.98 2dadA17 LEU 11 HB2 0.40 0.04 0.11 -0.04 1.64 2.15 2dadA17 LEU 11 HB3 0.38 0.07 -0.02 -0.04 1.64 2.03 2dadA17 LEU 11 HG 0.32 0.01 -0.13 -0.04 1.64 1.80 2dadA17 LEU 11 HD13 0.32 0.03 -0.09 -0.04 0.93 1.16 2dadA17 LEU 11 HD23 0.15 -0.05 -0.31 -0.04 0.89 0.64 2dadA17 PHE 12 H 0.41 0.53 0.23 -0.55 8.34 8.95 2dadA17 PHE 12 HA 0.22 0.17 1.09 -0.75 4.62 5.34 2dadA17 PHE 12 HB2 0.16 -0.08 0.15 -0.04 3.15 3.34 2dadA17 PHE 12 HB3 0.16 0.29 -0.02 -0.04 3.06 3.44 2dadA17 PHE 12 HD2 0.23 0.12 -0.34 -0.04 7.28 7.25 2dadA17 PHE 12 HE2 0.06 -0.01 -0.22 -0.04 7.38 7.18 2dadA17 PHE 12 HZ -0.47 -0.04 -0.16 -0.04 7.32 6.61 2dadA17 SER 13 H 0.28 0.32 0.01 -0.55 8.46 8.53 2dadA17 SER 13 HA 0.43 0.39 0.36 -0.75 4.49 4.91 2dadA17 SER 13 HB2 0.16 -0.05 0.08 -0.04 3.95 4.10 2dadA17 SER 13 HB3 0.19 -0.15 0.09 -0.04 3.93 4.02 2dadA17 GLU 14 H 0.22 0.35 -0.28 -0.55 8.60 8.34 2dadA17 GLU 14 HA 0.07 0.12 0.79 -0.75 4.29 4.51 2dadA17 GLU 14 HB2 0.11 0.08 -0.77 -0.04 2.09 1.46 2dadA17 GLU 14 HB3 0.05 0.07 -0.12 -0.04 1.99 1.95 2dadA17 GLU 14 HG2 0.06 0.05 -0.07 -0.04 2.34 2.35 2dadA17 GLU 14 HG3 0.10 -0.12 -0.10 -0.04 2.34 2.17 2dadA17 PRO 15 HA -0.07 0.08 0.41 -0.51 4.44 4.35 2dadA17 PRO 15 HB2 -0.08 0.06 0.06 -0.04 2.28 2.28 2dadA17 PRO 15 HB3 -0.04 -0.01 0.15 -0.04 2.02 2.07 2dadA17 PRO 15 HG2 -0.03 0.04 0.01 -0.04 2.03 2.01 2dadA17 PRO 15 HG3 -0.02 0.03 0.08 -0.04 2.03 2.08 2dadA17 PRO 15 HD2 0.01 0.07 0.18 -0.04 3.68 3.89 2dadA17 PRO 15 HD3 0.01 0.16 0.21 -0.04 3.65 3.98 2dadA17 GLN 16 H -0.31 0.64 0.32 -0.55 8.47 8.57 2dadA17 GLN 16 HA -0.66 -0.02 0.38 -0.75 4.36 3.32 2dadA17 GLN 16 HB2 -0.13 -0.07 -0.31 -0.04 2.15 1.60 2dadA17 GLN 16 HB3 -0.10 0.08 0.15 -0.04 2.02 2.11 2dadA17 GLN 16 HG2 -0.05 0.02 0.07 -0.04 2.40 2.40 2dadA17 GLN 16 HG3 -0.12 -0.04 0.05 -0.04 2.39 2.24 2dadA17 GLN 16 HE21 -0.02 -0.01 0.00 -0.04 6.97 6.90 2dadA17 GLN 16 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 2dadA17 PHE 17 H -0.68 0.07 -0.21 -0.55 8.34 6.96 2dadA17 PHE 17 HA -1.10 0.05 0.17 -0.75 4.62 2.99 2dadA17 PHE 17 HB2 -0.45 0.10 0.09 -0.04 3.15 2.84 2dadA17 PHE 17 HB3 -1.58 -0.02 0.01 -0.04 3.06 1.43 2dadA17 PHE 17 HD2 -0.44 0.10 -0.25 -0.04 7.28 6.64 2dadA17 PHE 17 HE2 -0.00 0.06 -0.16 -0.04 7.38 7.24 2dadA17 PHE 17 HZ 0.05 -0.02 -0.32 -0.04 7.32 6.99 2dadA17 GLN 18 H -0.03 0.25 -0.57 -0.55 8.47 7.57 2dadA17 GLN 18 HA 0.05 0.18 0.81 -0.75 4.36 4.65 2dadA17 GLN 18 HB2 0.01 0.18 -0.11 -0.04 2.15 2.19 2dadA17 GLN 18 HB3 0.03 -0.21 0.07 -0.04 2.02 1.87 2dadA17 GLN 18 HG2 0.01 -0.09 -0.02 -0.04 2.40 2.26 2dadA17 GLN 18 HG3 -0.01 0.26 -0.32 -0.04 2.39 2.27 2dadA17 GLN 18 HE21 -0.00 -0.00 -0.02 -0.04 6.97 6.90 2dadA17 GLN 18 HE22 -0.01 -0.07 -0.03 -0.04 7.69 7.53 2dadA17 GLY 19 H 0.06 0.07 0.09 -0.55 8.43 8.10 2dadA17 GLY 19 HA2 0.07 0.00 0.32 -0.51 4.01 3.89 2dadA17 GLY 19 HA3 0.13 -0.02 0.40 -0.51 4.01 4.00 2dadA17 HIS 20 H 0.27 0.03 0.17 -0.55 8.41 8.34 2dadA17 HIS 20 HA -0.01 0.07 0.42 -0.75 4.63 4.35 2dadA17 HIS 20 HB2 -0.05 -0.04 0.15 -0.04 3.26 3.28 2dadA17 HIS 20 HB3 -0.22 0.06 0.03 -0.04 3.20 3.03 2dadA17 HIS 20 HD2 -0.12 0.03 0.04 -0.04 6.97 6.88 2dadA17 HIS 20 HE1 -0.01 -0.00 0.01 -0.04 7.75 7.71 2dadA17 SER 21 H -0.07 0.18 0.23 -0.55 8.46 8.26 2dadA17 SER 21 HA -0.12 0.19 0.92 -0.75 4.49 4.73 2dadA17 SER 21 HB2 -0.19 0.04 -0.00 -0.04 3.95 3.76 2dadA17 SER 21 HB3 0.31 0.14 -0.23 -0.04 3.93 4.12 2dadA17 GLN 22 H -0.37 0.80 0.27 -0.55 8.47 8.63 2dadA17 GLN 22 HA -0.48 0.11 0.88 -0.75 4.36 4.12 2dadA17 GLN 22 HB2 -0.15 -0.01 0.02 -0.04 2.15 1.97 2dadA17 GLN 22 HB3 -0.55 0.02 -0.02 -0.04 2.02 1.43 2dadA17 GLN 22 HG2 -0.33 0.05 0.04 -0.04 2.40 2.12 2dadA17 GLN 22 HG3 -0.61 -0.07 -0.51 -0.04 2.39 1.17 2dadA17 GLN 22 HE21 -0.54 -0.01 -0.07 -0.04 6.97 6.31 2dadA17 GLN 22 HE22 -0.21 0.03 0.01 -0.04 7.69 7.48 2dadA17 SER 23 H -0.66 0.17 0.18 -0.55 8.46 7.61 2dadA17 SER 23 HA -0.66 0.25 1.17 -0.75 4.49 4.48 2dadA17 SER 23 HB2 -0.30 0.07 0.01 -0.04 3.95 3.69 2dadA17 SER 23 HB3 -0.94 -0.02 0.03 -0.04 3.93 2.95 2dadA17 PHE 24 H -0.30 0.74 0.32 -0.55 8.34 8.55 2dadA17 PHE 24 HA -0.08 0.10 0.99 -0.75 4.62 4.88 2dadA17 PHE 24 HB2 -0.46 -0.04 0.04 -0.04 3.15 2.66 2dadA17 PHE 24 HB3 0.01 0.14 -0.02 -0.04 3.06 3.14 2dadA17 PHE 24 HD2 -0.10 0.00 -0.10 -0.04 7.28 7.04 2dadA17 PHE 24 HE2 0.08 0.01 -0.11 -0.04 7.38 7.32 2dadA17 PHE 24 HZ 0.20 -0.07 -0.10 -0.04 7.32 7.31 2dadA17 GLU 25 H 0.11 0.11 0.15 -0.55 8.60 8.42 2dadA17 GLU 25 HA 0.16 0.20 0.76 -0.75 4.29 4.64 2dadA17 GLU 25 HB2 0.07 -0.07 0.13 -0.04 2.09 2.18 2dadA17 GLU 25 HB3 0.07 0.05 0.01 -0.04 1.99 2.08 2dadA17 GLU 25 HG2 0.03 -0.00 0.01 -0.04 2.34 2.33 2dadA17 GLU 25 HG3 0.04 0.06 -0.00 -0.04 2.34 2.40 2dadA17 GLU 26 H 0.24 -0.04 0.03 -0.55 8.60 8.29 2dadA17 GLU 26 HA 0.15 0.26 0.82 -0.75 4.29 4.76 2dadA17 GLU 26 HB2 0.13 -0.04 0.02 -0.04 2.09 2.16 2dadA17 GLU 26 HB3 0.10 0.03 0.07 -0.04 1.99 2.15 2dadA17 GLU 26 HG2 0.02 0.09 -0.04 -0.04 2.34 2.37 2dadA17 GLU 26 HG3 0.06 -0.05 -0.12 -0.04 2.34 2.19 2dadA17 THR 27 H 0.08 0.15 0.06 -0.55 8.28 8.02 2dadA17 THR 27 HA 0.26 -0.05 0.28 -0.75 4.39 4.13 2dadA17 THR 27 HB 0.07 0.02 0.13 -0.04 4.32 4.50 2dadA17 THR 27 HG23 0.08 0.07 -0.03 -0.04 1.22 1.29 2dadA17 THR 28 H 0.31 0.08 0.09 -0.55 8.28 8.21 2dadA17 THR 28 HA 0.10 0.15 0.85 -0.75 4.39 4.74 2dadA17 THR 28 HB -0.25 -0.07 -0.01 -0.04 4.32 3.96 2dadA17 THR 28 HG23 -0.17 -0.08 -0.13 -0.04 1.22 0.79 2dadA17 SER 29 H 0.04 0.11 0.23 -0.55 8.46 8.30 2dadA17 SER 29 HA -0.16 0.19 1.01 -0.75 4.49 4.77 2dadA17 SER 29 HB2 -0.31 -0.06 0.13 -0.04 3.95 3.67 2dadA17 SER 29 HB3 -0.04 0.08 0.01 -0.04 3.93 3.94 2dadA17 GLN 30 H -0.02 -0.00 0.20 -0.55 8.47 8.10 2dadA17 GLN 30 HA -0.03 0.41 0.98 -0.75 4.36 4.97 2dadA17 GLN 30 HB2 -0.04 0.02 -0.05 -0.04 2.15 2.04 2dadA17 GLN 30 HB3 0.00 -0.07 0.08 -0.04 2.02 1.99 2dadA17 GLN 30 HG2 0.02 -0.06 -0.06 -0.04 2.40 2.26 2dadA17 GLN 30 HG3 0.03 0.15 -0.29 -0.04 2.39 2.24 2dadA17 GLN 30 HE21 -0.02 -0.03 0.01 -0.04 6.97 6.89 2dadA17 GLN 30 HE22 -0.02 -0.00 0.03 -0.04 7.69 7.65 2dadA17 ILE 31 H 0.02 0.32 0.19 -0.55 8.25 8.23 2dadA17 ILE 31 HA 0.15 0.09 0.62 -0.75 4.18 4.28 2dadA17 ILE 31 HB 0.03 -0.01 0.01 -0.04 1.89 1.88 2dadA17 ILE 31 HG12 -0.00 0.10 -0.62 -0.04 1.49 0.93 2dadA17 ILE 31 HG13 0.00 0.30 -0.60 -0.04 1.21 0.88 2dadA17 ILE 31 HG23 0.20 -0.05 -0.15 -0.04 0.93 0.90 2dadA17 ILE 31 HD13 -0.12 -0.03 -0.35 -0.04 0.88 0.34 2dadA17 ASP 32 H 0.35 0.18 0.09 -0.55 8.40 8.47 2dadA17 ASP 32 HA 0.12 0.02 0.37 -0.75 4.63 4.39 2dadA17 ASP 32 HB2 0.19 0.01 0.16 -0.04 2.71 3.03 2dadA17 ASP 32 HB3 0.07 0.04 0.03 -0.04 2.70 2.80 2dadA17 ASP 33 H 0.08 0.16 0.28 -0.55 8.40 8.37 2dadA17 ASP 33 HA 0.05 0.02 0.34 -0.75 4.63 4.28 2dadA17 ASP 33 HB2 0.04 -0.06 -0.13 -0.04 2.71 2.51 2dadA17 ASP 33 HB3 0.07 0.12 0.07 -0.04 2.70 2.92 2dadA17 SER 34 H 0.08 0.54 -0.42 -0.55 8.46 8.11 2dadA17 SER 34 HA 0.01 0.05 0.12 -0.75 4.49 3.91 2dadA17 SER 34 HB2 -0.02 0.06 0.03 -0.04 3.95 3.99 2dadA17 SER 34 HB3 0.01 -0.09 -0.11 -0.04 3.93 3.70 2dadA17 PHE 35 H 0.26 0.27 -0.69 -0.55 8.34 7.62 2dadA17 PHE 35 HA -0.02 -0.04 0.35 -0.75 4.62 4.15 2dadA17 PHE 35 HB2 -0.03 -0.08 0.03 -0.04 3.15 3.03 2dadA17 PHE 35 HB3 0.00 0.22 0.08 -0.04 3.06 3.32 2dadA17 PHE 35 HD2 0.05 0.02 -0.10 -0.04 7.28 7.21 2dadA17 PHE 35 HE2 0.15 -0.08 -0.19 -0.04 7.38 7.21 2dadA17 PHE 35 HZ 0.07 -0.07 -0.17 -0.04 7.32 7.11 2dadA17 SER 36 H -0.01 0.03 0.21 -0.55 8.46 8.14 2dadA17 SER 36 HA -0.31 0.02 0.31 -0.75 4.49 3.76 2dadA17 SER 36 HB2 -0.15 -0.05 0.02 -0.04 3.95 3.73 2dadA17 SER 36 HB3 -0.08 0.02 0.13 -0.04 3.93 3.96 2dadA17 THR 37 H -0.39 0.18 0.08 -0.55 8.28 7.61 2dadA17 THR 37 HA 0.04 0.22 0.56 -0.75 4.39 4.45 2dadA17 THR 37 HB -0.39 -0.07 0.00 -0.04 4.32 3.82 2dadA17 THR 37 HG23 0.29 -0.13 -0.15 -0.04 1.22 1.20 2dadA17 LYS 38 H 0.06 0.46 -0.00 -0.55 8.42 8.38 2dadA17 LYS 38 HA -0.05 0.08 0.71 -0.75 4.32 4.31 2dadA17 LYS 38 HB2 0.02 0.11 -0.06 -0.04 1.87 1.90 2dadA17 LYS 38 HB3 -0.02 -0.10 0.01 -0.04 1.79 1.64 2dadA17 LYS 38 HG2 -0.03 -0.10 0.08 -0.04 1.46 1.36 2dadA17 LYS 38 HG3 -0.05 0.01 -0.06 -0.04 1.46 1.32 2dadA17 LYS 38 HD2 0.00 0.16 0.08 -0.04 1.69 1.88 2dadA17 LYS 38 HD3 -0.01 -0.05 0.07 -0.04 1.68 1.65 2dadA17 LYS 38 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.88 2dadA17 LYS 38 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 2dadA17 SER 39 H 0.15 0.31 0.03 -0.55 8.46 8.41 2dadA17 SER 39 HA 0.11 0.22 0.74 -0.75 4.49 4.81 2dadA17 SER 39 HB2 -0.22 0.22 0.20 -0.04 3.95 4.11 2dadA17 SER 39 HB3 -0.20 0.05 -0.00 -0.04 3.93 3.75 2dadA17 CYS 40 H 0.35 0.48 0.33 -0.55 8.50 9.11 2dadA17 CYS 40 HA 0.48 0.26 0.91 -0.75 4.58 5.48 2dadA17 CYS 40 HB2 0.18 -0.07 0.00 -0.04 2.97 3.04 2dadA17 CYS 40 HB3 0.27 0.04 -0.26 -0.04 2.97 2.97 2dadA17 ARG 41 H 0.25 0.47 0.26 -0.55 8.46 8.89 2dadA17 ARG 41 HA 0.13 0.13 0.98 -0.75 4.34 4.82 2dadA17 ARG 41 HB2 0.30 0.04 -0.12 -0.04 1.90 2.08 2dadA17 ARG 41 HB3 0.09 -0.07 0.16 -0.04 1.80 1.94 2dadA17 ARG 41 HG2 -0.48 0.05 -0.15 -0.04 1.67 1.05 2dadA17 ARG 41 HG3 -0.84 -0.02 -0.01 -0.04 1.67 0.75 2dadA17 ARG 41 HD2 -0.54 -0.01 -0.08 -0.04 3.22 2.55 2dadA17 ARG 41 HD3 -0.22 0.01 -0.08 -0.04 3.22 2.89 2dadA17 VAL 42 H 0.19 0.40 0.13 -0.55 8.24 8.41 2dadA17 VAL 42 HA 0.07 0.12 0.78 -0.75 4.13 4.35 2dadA17 VAL 42 HB 0.26 -0.00 0.11 -0.04 2.12 2.44 2dadA17 VAL 42 HG13 0.33 -0.12 -0.27 -0.04 0.97 0.86 2dadA17 VAL 42 HG23 0.27 0.01 -0.11 -0.04 0.95 1.08 2dadA17 SER 43 H 0.16 0.71 0.33 -0.55 8.46 9.12 2dadA17 SER 43 HA 0.13 -0.03 0.71 -0.75 4.49 4.54 2dadA17 SER 43 HB2 0.04 0.04 -0.34 -0.04 3.95 3.65 2dadA17 SER 43 HB3 0.07 0.05 0.07 -0.04 3.93 4.08 2dadA17 GLY 44 H 0.17 0.14 0.16 -0.55 8.43 8.36 2dadA17 GLY 44 HA2 0.16 0.01 0.37 -0.51 4.01 4.05 2dadA17 GLY 44 HA3 0.24 0.23 0.99 -0.51 4.01 4.96 2dadA17 GLY 45 H 0.33 0.19 0.02 -0.55 8.43 8.42 2dadA17 GLY 45 HA2 0.11 0.04 0.48 -0.51 4.01 4.13 2dadA17 GLY 45 HA3 0.26 0.09 0.35 -0.51 4.01 4.19 2dadA17 SER 46 H -0.27 0.24 0.31 -0.55 8.46 8.19 2dadA17 SER 46 HA 0.14 0.51 0.76 -0.75 4.49 5.14 2dadA17 SER 46 HB2 -0.24 -0.14 0.16 -0.04 3.95 3.69 2dadA17 SER 46 HB3 -0.09 -0.02 -0.03 -0.04 3.93 3.75 2dadA17 TRP 47 H 0.17 0.18 0.25 -0.55 7.97 8.02 2dadA17 TRP 47 HA -0.02 0.35 0.77 -0.75 4.62 4.97 2dadA17 TRP 47 HB2 -0.00 0.02 0.03 -0.04 3.23 3.23 2dadA17 TRP 47 HB3 -0.02 -0.02 -0.16 -0.04 3.23 3.00 2dadA17 TRP 47 HD1 0.11 0.15 -0.51 -0.04 7.22 6.92 2dadA17 TRP 47 HE1 0.23 -0.14 -0.50 -0.04 10.20 9.75 2dadA17 TRP 47 HE3 0.05 -0.11 -0.26 -0.04 7.59 7.24 2dadA17 TRP 47 HZ2 0.08 0.35 -0.87 -0.04 7.44 6.96 2dadA17 TRP 47 HZ3 0.08 -0.05 -0.31 -0.04 7.13 6.81 2dadA17 TRP 47 HH2 0.09 0.03 -0.90 -0.04 7.19 6.36 2dadA17 VAL 48 H -0.02 0.71 0.25 -0.55 8.24 8.63 2dadA17 VAL 48 HA -0.20 0.21 0.46 -0.75 4.13 3.84 2dadA17 VAL 48 HB -0.19 -0.00 0.04 -0.04 2.12 1.92 2dadA17 VAL 48 HG13 -0.57 -0.00 -0.28 -0.04 0.97 0.08 2dadA17 VAL 48 HG23 -0.12 -0.02 -0.12 -0.04 0.95 0.65 2dadA17 VAL 49 H -0.26 0.84 0.30 -0.55 8.24 8.58 2dadA17 VAL 49 HA -0.09 0.30 0.91 -0.75 4.13 4.49 2dadA17 VAL 49 HB -0.87 -0.05 -0.08 -0.04 2.12 1.09 2dadA17 VAL 49 HG13 -0.69 0.00 -0.14 -0.04 0.97 0.11 2dadA17 VAL 49 HG23 -0.55 0.00 0.14 -0.04 0.95 0.50 2dadA17 TYR 50 H 0.32 0.63 0.29 -0.55 8.29 8.98 2dadA17 TYR 50 HA 0.13 0.24 0.83 -0.75 4.56 5.00 2dadA17 TYR 50 HB2 0.11 -0.03 0.13 -0.04 3.06 3.23 2dadA17 TYR 50 HB3 0.08 0.41 0.01 -0.04 2.98 3.44 2dadA17 TYR 50 HD2 0.12 0.22 -0.25 -0.04 7.15 7.20 2dadA17 TYR 50 HE2 0.00 -0.01 -0.23 -0.04 6.85 6.57 2dadA17 ASP 51 H 0.25 0.24 0.13 -0.55 8.40 8.47 2dadA17 ASP 51 HA 0.16 0.22 0.35 -0.75 4.63 4.61 2dadA17 ASP 51 HB2 0.09 0.03 0.09 -0.04 2.71 2.87 2dadA17 ASP 51 HB3 0.20 -0.02 0.06 -0.04 2.70 2.90 2dadA17 GLY 52 H 0.17 0.19 -0.37 -0.55 8.43 7.87 2dadA17 GLY 52 HA2 0.04 0.19 0.84 -0.51 4.01 4.57 2dadA17 GLY 52 HA3 0.04 -0.02 0.09 -0.51 4.01 3.61 2dadA17 GLU 53 H -0.02 0.11 0.10 -0.55 8.60 8.24 2dadA17 GLU 53 HA -0.09 0.20 0.52 -0.75 4.29 4.16 2dadA17 GLU 53 HB2 -0.06 -0.03 0.11 -0.04 2.09 2.08 2dadA17 GLU 53 HB3 -0.10 0.02 0.04 -0.04 1.99 1.91 2dadA17 GLU 53 HG2 -0.02 -0.00 0.02 -0.04 2.34 2.29 2dadA17 GLU 53 HG3 -0.03 -0.01 0.05 -0.04 2.34 2.30 2dadA17 ASN 54 H -0.34 0.35 0.22 -0.55 8.53 8.21 2dadA17 ASN 54 HA -0.75 0.03 0.34 -0.75 4.76 3.62 2dadA17 ASN 54 HB2 -0.17 0.22 0.08 -0.04 2.88 2.98 2dadA17 ASN 54 HB3 -0.21 0.00 0.15 -0.04 2.79 2.70 2dadA17 ASN 54 HD21 -0.11 -0.02 -0.03 -0.04 7.03 6.83 2dadA17 ASN 54 HD22 -0.17 0.03 0.01 -0.04 7.74 7.57 2dadA17 PHE 55 H -0.59 0.09 -0.12 -0.55 8.34 7.17 2dadA17 PHE 55 HA -1.11 0.03 0.19 -0.75 4.62 2.98 2dadA17 PHE 55 HB2 -0.44 0.11 0.07 -0.04 3.15 2.85 2dadA17 PHE 55 HB3 -1.45 -0.02 0.03 -0.04 3.06 1.58 2dadA17 PHE 55 HD2 -0.29 0.03 -0.16 -0.04 7.28 6.83 2dadA17 PHE 55 HE2 -0.04 0.25 0.05 -0.04 7.38 7.60 2dadA17 PHE 55 HZ -0.03 -0.03 -0.11 -0.04 7.32 7.10 2dadA17 THR 56 H -0.09 0.08 -0.71 -0.55 8.28 7.00 2dadA17 THR 56 HA -0.00 0.21 0.68 -0.75 4.39 4.51 2dadA17 THR 56 HB -0.00 -0.16 0.07 -0.04 4.32 4.18 2dadA17 THR 56 HG23 -0.06 0.02 -0.10 -0.04 1.22 1.04 2dadA17 GLY 57 H 0.03 0.09 0.09 -0.55 8.43 8.09 2dadA17 GLY 57 HA2 0.04 0.01 0.31 -0.51 4.01 3.85 2dadA17 GLY 57 HA3 0.08 -0.03 0.43 -0.51 4.01 3.98 2dadA17 ASN 58 H 0.09 0.01 0.17 -0.55 8.53 8.24 2dadA17 ASN 58 HA -0.08 0.10 0.45 -0.75 4.76 4.48 2dadA17 ASN 58 HB2 0.19 -0.04 0.04 -0.04 2.88 3.04 2dadA17 ASN 58 HB3 -0.30 0.04 0.09 -0.04 2.79 2.59 2dadA17 ASN 58 HD21 0.18 -0.02 0.05 -0.04 7.03 7.20 2dadA17 ASN 58 HD22 0.10 0.02 0.02 -0.04 7.74 7.84 2dadA17 GLN 59 H -0.55 0.19 0.12 -0.55 8.47 7.68 2dadA17 GLN 59 HA -0.47 0.17 0.59 -0.75 4.36 3.89 2dadA17 GLN 59 HB2 -0.36 -0.06 -0.16 -0.04 2.15 1.53 2dadA17 GLN 59 HB3 0.08 0.16 -0.29 -0.04 2.02 1.93 2dadA17 GLN 59 HG2 -0.15 -0.05 0.03 -0.04 2.40 2.18 2dadA17 GLN 59 HG3 -0.20 -0.03 -0.02 -0.04 2.39 2.09 2dadA17 GLN 59 HE21 -0.07 -0.03 -0.05 -0.04 6.97 6.78 2dadA17 GLN 59 HE22 -0.02 0.00 -0.05 -0.04 7.69 7.58 2dadA17 TYR 60 H -0.30 0.30 -0.02 -0.55 8.29 7.72 2dadA17 TYR 60 HA -0.12 0.14 0.90 -0.75 4.56 4.73 2dadA17 TYR 60 HB2 -0.16 -0.01 0.09 -0.04 3.06 2.94 2dadA17 TYR 60 HB3 -0.10 0.13 -0.01 -0.04 2.98 2.97 2dadA17 TYR 60 HD2 -0.05 0.20 -0.03 -0.04 7.15 7.23 2dadA17 TYR 60 HE2 0.02 -0.03 -0.06 -0.04 6.85 6.73 2dadA17 VAL 61 H -0.06 0.17 0.10 -0.55 8.24 7.90 2dadA17 VAL 61 HA -0.08 0.26 0.52 -0.75 4.13 4.08 2dadA17 VAL 61 HB -0.06 -0.10 -0.12 -0.04 2.12 1.80 2dadA17 VAL 61 HG13 -0.12 -0.01 -0.14 -0.04 0.97 0.66 2dadA17 VAL 61 HG23 -0.03 0.01 -0.09 -0.04 0.95 0.79 2dadA17 LEU 62 H 0.04 0.17 0.28 -0.55 8.37 8.32 2dadA17 LEU 62 HA -0.02 0.23 1.01 -0.75 4.35 4.81 2dadA17 LEU 62 HB2 0.08 -0.09 0.17 -0.04 1.64 1.75 2dadA17 LEU 62 HB3 -0.09 0.08 0.06 -0.04 1.64 1.64 2dadA17 LEU 62 HG -0.14 0.08 -0.19 -0.04 1.64 1.35 2dadA17 LEU 62 HD13 -0.21 -0.03 -0.07 -0.04 0.93 0.59 2dadA17 LEU 62 HD23 -0.37 0.04 -0.09 -0.04 0.89 0.42 2dadA17 GLU 63 H 0.17 0.21 0.11 -0.55 8.60 8.54 2dadA17 GLU 63 HA 0.13 0.04 0.51 -0.75 4.29 4.22 2dadA17 GLU 63 HB2 0.16 0.08 -0.00 -0.04 2.09 2.29 2dadA17 GLU 63 HB3 0.10 -0.04 0.08 -0.04 1.99 2.08 2dadA17 GLU 63 HG2 0.04 -0.03 -0.05 -0.04 2.34 2.26 2dadA17 GLU 63 HG3 0.07 -0.01 -0.06 -0.04 2.34 2.30 2dadA17 GLU 64 H 0.13 0.04 0.06 -0.55 8.60 8.28 2dadA17 GLU 64 HA 0.17 0.07 0.28 -0.75 4.29 4.05 2dadA17 GLU 64 HB2 0.12 -0.09 0.14 -0.04 2.09 2.21 2dadA17 GLU 64 HB3 0.09 0.03 0.14 -0.04 1.99 2.20 2dadA17 GLU 64 HG2 0.11 0.31 0.09 -0.04 2.34 2.81 2dadA17 GLU 64 HG3 0.13 -0.38 0.09 -0.04 2.34 2.13 2dadA17 GLY 65 H 0.12 0.25 0.34 -0.55 8.43 8.59 2dadA17 GLY 65 HA2 0.05 -0.05 0.42 -0.51 4.01 3.91 2dadA17 GLY 65 HA3 -0.16 0.13 0.42 -0.51 4.01 3.90 2dadA17 HIS 66 H 0.17 0.11 0.16 -0.55 8.41 8.31 2dadA17 HIS 66 HA 0.08 0.07 0.69 -0.75 4.63 4.72 2dadA17 HIS 66 HB2 -0.02 -0.02 0.20 -0.04 3.26 3.38 2dadA17 HIS 66 HB3 0.06 0.03 0.01 -0.04 3.20 3.25 2dadA17 HIS 66 HD2 -0.53 0.03 -0.03 -0.04 6.97 6.39 2dadA17 HIS 66 HE1 -0.06 0.00 -0.03 -0.04 7.75 7.62 2dadA17 TYR 67 H 0.40 0.61 0.43 -0.55 8.29 9.18 2dadA17 TYR 67 HA 0.14 0.16 0.97 -0.75 4.56 5.07 2dadA17 TYR 67 HB2 0.16 -0.05 0.31 -0.04 3.06 3.44 2dadA17 TYR 67 HB3 0.09 0.12 0.14 -0.04 2.98 3.29 2dadA17 TYR 67 HD2 0.10 -0.08 -0.10 -0.04 7.15 7.03 2dadA17 TYR 67 HE2 0.08 0.14 -0.06 -0.04 6.85 6.97 2dadA17 PRO 68 HA -0.88 0.02 0.49 -0.51 4.44 3.55 2dadA17 PRO 68 HB2 -0.14 -0.01 0.02 -0.04 2.28 2.12 2dadA17 PRO 68 HB3 -0.14 0.06 0.10 -0.04 2.02 2.00 2dadA17 PRO 68 HG2 0.01 -0.05 0.12 -0.04 2.03 2.07 2dadA17 PRO 68 HG3 0.03 0.08 0.09 -0.04 2.03 2.19 2dadA17 PRO 68 HD2 0.11 0.10 0.33 -0.04 3.68 4.18 2dadA17 PRO 68 HD3 0.16 0.30 0.07 -0.04 3.65 4.14 2dadA17 CYS 69 H 0.04 0.15 -0.04 -0.55 8.50 8.11 2dadA17 CYS 69 HA -0.03 0.24 0.84 -0.75 4.58 4.87 2dadA17 CYS 69 HB2 -0.01 -0.09 0.20 -0.04 2.97 3.03 2dadA17 CYS 69 HB3 -0.03 0.07 -0.07 -0.04 2.97 2.90 2dadA17 LEU 70 H -0.00 0.07 0.23 -0.55 8.37 8.12 2dadA17 LEU 70 HA 0.03 0.22 0.64 -0.75 4.35 4.48 2dadA17 LEU 70 HB2 -0.02 -0.12 0.21 -0.04 1.64 1.66 2dadA17 LEU 70 HB3 -0.03 0.11 -0.04 -0.04 1.64 1.64 2dadA17 LEU 70 HG -0.01 0.22 0.22 -0.04 1.64 2.02 2dadA17 LEU 70 HD13 -0.09 -0.04 0.13 -0.04 0.93 0.89 2dadA17 LEU 70 HD23 0.02 0.00 0.04 -0.04 0.89 0.92 2dadA17 SER 71 H -0.00 0.06 0.09 -0.55 8.46 8.06 2dadA17 SER 71 HA -0.01 0.20 0.37 -0.75 4.49 4.30 2dadA17 SER 71 HB2 0.00 0.04 0.13 -0.04 3.95 4.08 2dadA17 SER 71 HB3 0.02 -0.11 0.11 -0.04 3.93 3.91 2dadA17 ALA 72 H 0.06 0.01 -0.26 -0.55 8.40 7.66 2dadA17 ALA 72 HA 0.09 0.05 0.31 -0.75 4.34 4.04 2dadA17 ALA 72 HB3 0.19 -0.00 0.03 -0.04 1.41 1.58 2dadA17 MET 73 H 0.05 0.20 -0.57 -0.55 8.47 7.60 2dadA17 MET 73 HA -0.30 0.03 0.53 -0.75 4.52 4.02 2dadA17 MET 73 HB2 -0.10 0.12 0.19 -0.04 2.15 2.31 2dadA17 MET 73 HB3 -0.31 -0.04 0.04 -0.04 2.03 1.67 2dadA17 MET 73 HG2 -1.03 -0.05 0.03 -0.04 2.63 1.54 2dadA17 MET 73 HG3 -0.10 -0.08 0.06 -0.04 2.56 2.39 2dadA17 MET 73 HE3 0.11 -0.02 -0.12 -0.04 2.10 2.03 2dadA17 GLY 74 H -0.02 0.44 -0.02 -0.55 8.43 8.28 2dadA17 GLY 74 HA2 -0.01 0.00 0.31 -0.51 4.01 3.80 2dadA17 GLY 74 HA3 -0.01 0.11 0.77 -0.51 4.01 4.37 2dadA17 CYS 75 H -0.08 0.21 -0.03 -0.55 8.50 8.04 2dadA17 CYS 75 HA -0.37 0.20 0.80 -0.75 4.58 4.46 2dadA17 CYS 75 HB2 -0.07 -0.05 0.03 -0.04 2.97 2.84 2dadA17 CYS 75 HB3 -0.15 0.04 0.02 -0.04 2.97 2.83 2dadA17 PRO 76 HA -0.05 0.11 0.37 -0.51 4.44 4.36 2dadA17 PRO 76 HB2 -0.04 0.07 -0.16 -0.04 2.28 2.12 2dadA17 PRO 76 HB3 -0.03 0.03 0.04 -0.04 2.02 2.02 2dadA17 PRO 76 HG2 -0.09 -0.02 -0.11 -0.04 2.03 1.77 2dadA17 PRO 76 HG3 -0.05 0.04 -0.01 -0.04 2.03 1.98 2dadA17 PRO 76 HD2 -0.35 0.07 0.16 -0.04 3.68 3.52 2dadA17 PRO 76 HD3 -0.29 0.20 0.15 -0.04 3.65 3.68 2dadA17 PRO 77 HA -0.04 0.01 0.45 -0.51 4.44 4.35 2dadA17 PRO 77 HB2 -0.03 0.04 0.16 -0.04 2.28 2.42 2dadA17 PRO 77 HB3 -0.02 -0.00 0.14 -0.04 2.02 2.09 2dadA17 PRO 77 HG2 -0.02 0.05 0.14 -0.04 2.03 2.16 2dadA17 PRO 77 HG3 -0.02 0.03 0.11 -0.04 2.03 2.11 2dadA17 PRO 77 HD2 -0.03 0.10 0.15 -0.04 3.68 3.86 2dadA17 PRO 77 HD3 -0.03 0.14 0.17 -0.04 3.65 3.90 2dadA17 GLY 78 H -0.08 0.20 0.31 -0.55 8.43 8.31 2dadA17 GLY 78 HA2 -0.08 -0.00 0.25 -0.51 4.01 3.67 2dadA17 GLY 78 HA3 -0.05 0.21 0.92 -0.51 4.01 4.58 2dadA17 ALA 79 H -0.14 0.10 0.13 -0.55 8.40 7.94 2dadA17 ALA 79 HA -0.09 0.13 0.74 -0.75 4.34 4.36 2dadA17 ALA 79 HB3 -0.09 0.01 0.02 -0.04 1.41 1.32 2dadA17 THR 80 H -0.12 0.23 0.08 -0.55 8.28 7.93 2dadA17 THR 80 HA -0.45 0.03 0.76 -0.75 4.39 3.98 2dadA17 THR 80 HB -0.09 -0.00 0.14 -0.04 4.32 4.33 2dadA17 THR 80 HG23 -0.15 0.01 -0.19 -0.04 1.22 0.85 2dadA17 PHE 81 H -0.87 0.17 -0.00 -0.55 8.34 7.09 2dadA17 PHE 81 HA 0.01 0.06 0.09 -0.75 4.62 4.02 2dadA17 PHE 81 HB2 -0.11 -0.00 -0.14 -0.04 3.15 2.85 2dadA17 PHE 81 HB3 -0.01 -0.01 -0.13 -0.04 3.06 2.86 2dadA17 PHE 81 HD2 -0.04 -0.03 -0.25 -0.04 7.28 6.91 2dadA17 PHE 81 HE2 -0.07 -0.04 -0.14 -0.04 7.38 7.09 2dadA17 PHE 81 HZ -0.08 -0.02 -0.08 -0.04 7.32 7.10 2dadA17 LYS 82 H 0.19 0.69 0.26 -0.55 8.42 9.00 2dadA17 LYS 82 HA 0.03 0.07 0.83 -0.75 4.32 4.49 2dadA17 LYS 82 HB2 0.07 0.16 -0.48 -0.04 1.87 1.58 2dadA17 LYS 82 HB3 0.01 -0.17 -0.16 -0.04 1.79 1.43 2dadA17 LYS 82 HG2 0.01 -0.01 -0.19 -0.04 1.46 1.22 2dadA17 LYS 82 HG3 0.04 0.41 -0.14 -0.04 1.46 1.73 2dadA17 LYS 82 HD2 0.01 -0.07 0.02 -0.04 1.69 1.61 2dadA17 LYS 82 HD3 0.00 -0.13 -0.03 -0.04 1.68 1.48 2dadA17 LYS 82 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.90 2dadA17 LYS 82 HE3 -0.00 0.11 0.02 -0.04 2.99 3.08 2dadA17 SER 83 H 0.19 0.27 0.22 -0.55 8.46 8.59 2dadA17 SER 83 HA 0.05 0.02 0.35 -0.75 4.49 4.16 2dadA17 SER 83 HB2 0.10 0.13 0.17 -0.04 3.95 4.31 2dadA17 SER 83 HB3 -0.14 0.22 0.08 -0.04 3.93 4.05 2dadA17 LEU 84 H 0.25 0.62 0.15 -0.55 8.37 8.84 2dadA17 LEU 84 HA 0.29 0.46 0.97 -0.75 4.35 5.32 2dadA17 LEU 84 HB2 0.36 -0.17 -0.03 -0.04 1.64 1.76 2dadA17 LEU 84 HB3 0.46 -0.02 -0.08 -0.04 1.64 1.95 2dadA17 LEU 84 HG -0.15 -0.10 -0.41 -0.04 1.64 0.94 2dadA17 LEU 84 HD13 -0.80 0.00 -0.17 -0.04 0.93 -0.08 2dadA17 LEU 84 HD23 -0.03 0.06 -0.33 -0.04 0.89 0.54 2dadA17 ARG 85 H 0.26 0.14 0.10 -0.55 8.46 8.41 2dadA17 ARG 85 HA -0.09 0.09 0.73 -0.75 4.34 4.32 2dadA17 ARG 85 HB2 -0.08 0.10 -0.25 -0.04 1.90 1.64 2dadA17 ARG 85 HB3 0.01 -0.12 0.05 -0.04 1.80 1.69 2dadA17 ARG 85 HG2 -0.22 0.08 -0.21 -0.04 1.67 1.28 2dadA17 ARG 85 HG3 -0.41 0.03 0.04 -0.04 1.67 1.29 2dadA17 ARG 85 HD2 -0.42 0.02 -0.08 -0.04 3.22 2.69 2dadA17 ARG 85 HD3 -0.14 -0.04 -0.10 -0.04 3.22 2.90 2dadA17 PHE 86 H -0.27 0.14 0.07 -0.55 8.34 7.73 2dadA17 PHE 86 HA -1.14 0.30 0.66 -0.75 4.62 3.69 2dadA17 PHE 86 HB2 -1.61 0.04 -0.10 -0.04 3.15 1.43 2dadA17 PHE 86 HB3 -0.54 -0.00 0.05 -0.04 3.06 2.52 2dadA17 PHE 86 HD2 -0.55 0.05 -0.22 -0.04 7.28 6.52 2dadA17 PHE 86 HE2 -0.08 0.03 -0.23 -0.04 7.38 7.05 2dadA17 PHE 86 HZ -0.06 -0.03 0.01 -0.04 7.32 7.19 2dadA17 ILE 87 H -0.94 0.39 0.14 -0.55 8.25 7.29 2dadA17 ILE 87 HA -0.42 0.19 0.72 -0.75 4.18 3.91 2dadA17 ILE 87 HB -0.39 -0.12 0.18 -0.04 1.89 1.52 2dadA17 ILE 87 HG12 -0.38 0.04 -0.22 -0.04 1.49 0.88 2dadA17 ILE 87 HG13 -0.20 -0.02 -0.10 -0.04 1.21 0.84 2dadA17 ILE 87 HG23 -0.20 0.02 -0.05 -0.04 0.93 0.65 2dadA17 ILE 87 HD13 -0.22 0.10 -0.25 -0.04 0.88 0.47 2dadA17 SER 88 H -0.77 0.01 0.28 -0.55 8.46 7.44 2dadA17 SER 88 HA -0.47 0.14 0.49 -0.75 4.49 3.89 2dadA17 SER 88 HB2 -0.09 -0.03 0.12 -0.04 3.95 3.91 2dadA17 SER 88 HB3 -0.21 0.21 -0.16 -0.04 3.93 3.74 2dadA17 GLY 89 H 0.11 0.11 0.23 -0.55 8.43 8.33 2dadA17 GLY 89 HA2 0.14 0.21 0.73 -0.51 4.01 4.58 2dadA17 GLY 89 HA3 0.14 -0.00 0.46 -0.51 4.01 4.10 2dadA17 PRO 90 HA 0.03 0.14 0.42 -0.51 4.44 4.52 2dadA17 PRO 90 HB2 0.04 0.09 -0.01 -0.04 2.28 2.36 2dadA17 PRO 90 HB3 0.06 0.03 0.11 -0.04 2.02 2.17 2dadA17 PRO 90 HG2 0.06 0.04 0.07 -0.04 2.03 2.17 2dadA17 PRO 90 HG3 0.08 0.03 0.07 -0.04 2.03 2.17 2dadA17 PRO 90 HD2 0.11 0.16 0.15 -0.04 3.68 4.06 2dadA17 PRO 90 HD3 0.12 0.06 -0.09 -0.04 3.65 3.70 2dadA17 SER 91 H 0.05 0.04 -0.13 -0.55 8.46 7.88 2dadA17 SER 91 HA 0.03 0.23 0.69 -0.75 4.49 4.68 2dadA17 SER 91 HB2 0.03 0.06 -0.02 -0.04 3.95 3.98 2dadA17 SER 91 HB3 0.03 0.02 0.02 -0.04 3.93 3.97 2dadA17 SER 92 H 0.05 -0.07 -0.11 -0.55 8.46 7.78 2dadA17 SER 92 HA 0.03 0.06 0.35 -0.75 4.49 4.18 2dadA17 SER 92 HB2 0.07 -0.06 0.19 -0.04 3.95 4.10 2dadA17 SER 92 HB3 0.05 -0.04 0.16 -0.04 3.93 4.06 2dadA17 GLY 93 H 0.01 0.18 -0.53 -0.55 8.43 7.54 2dadA17 GLY 93 HA2 -0.01 0.03 0.08 -0.51 4.01 3.60 2dadA17 GLY 93 HA3 0.00 0.12 0.03 -0.51 4.01 3.65