============================================================================= 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 -3.269 -6.144 8.860 -99.200 -91.000 PHE 12 1.000 -5.671 -8.972 7.043 -99.200 -91.000 PHE 17 1.000 -10.358 -7.775 4.442 -99.200 -91.000 HIS 20 0.900 0.534 -15.422 10.751 -99.200 -91.000 PHE 24 1.000 5.112 -7.515 5.694 -99.200 -91.000 PHE 35 1.000 1.870 -13.873 5.466 -99.200 -91.000 TRP 47 1.040 1.869 -0.894 0.622 -99.200 -91.000 TRP6 47 1.020 3.743 -1.578 1.881 -99.200 -91.000 TYR 50 0.840 8.237 -6.608 -6.333 -99.200 -91.000 PHE 55 1.000 12.726 -5.657 -3.090 -99.200 -91.000 TYR 60 0.840 1.527 -10.565 -9.770 -99.200 -91.000 HIS 66 0.900 -13.020 -2.641 1.262 -99.200 -91.000 TYR 67 0.840 -7.254 -4.643 -3.471 -99.200 -91.000 PHE 81 1.000 0.930 -11.478 -2.601 -99.200 -91.000 PHE 86 1.000 4.883 3.608 1.496 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dadA1 GLY 1 HA2 -0.00 -0.03 0.21 -0.51 4.01 3.67 2dadA1 GLY 1 HA3 -0.01 -0.05 0.17 -0.51 4.01 3.62 2dadA1 SER 2 H -0.00 0.19 0.09 -0.55 8.46 8.19 2dadA1 SER 2 HA -0.00 0.15 0.99 -0.75 4.49 4.87 2dadA1 SER 2 HB2 -0.02 -0.02 0.02 -0.04 3.95 3.89 2dadA1 SER 2 HB3 -0.02 -0.01 -0.07 -0.04 3.93 3.79 2dadA1 SER 3 H 0.01 0.25 0.19 -0.55 8.46 8.36 2dadA1 SER 3 HA 0.03 0.15 0.70 -0.75 4.49 4.62 2dadA1 SER 3 HB2 0.02 0.03 -0.29 -0.04 3.95 3.68 2dadA1 SER 3 HB3 0.02 0.00 -0.07 -0.04 3.93 3.84 2dadA1 GLY 4 H 0.05 0.22 0.03 -0.55 8.43 8.17 2dadA1 GLY 4 HA2 0.03 0.06 0.38 -0.51 4.01 3.97 2dadA1 GLY 4 HA3 0.03 0.02 0.44 -0.51 4.01 3.99 2dadA1 SER 5 H 0.05 0.15 0.11 -0.55 8.46 8.23 2dadA1 SER 5 HA 0.06 0.03 0.62 -0.75 4.49 4.45 2dadA1 SER 5 HB2 0.08 0.03 0.13 -0.04 3.95 4.15 2dadA1 SER 5 HB3 0.07 0.06 0.07 -0.04 3.93 4.10 2dadA1 SER 6 H 0.06 0.05 0.22 -0.55 8.46 8.25 2dadA1 SER 6 HA 0.10 0.05 0.43 -0.75 4.49 4.32 2dadA1 SER 6 HB2 0.03 0.05 0.10 -0.04 3.95 4.09 2dadA1 SER 6 HB3 0.04 -0.01 0.15 -0.04 3.93 4.07 2dadA1 GLY 7 H -0.10 0.10 0.26 -0.55 8.43 8.15 2dadA1 GLY 7 HA2 0.10 0.27 1.31 -0.51 4.01 5.17 2dadA1 GLY 7 HA3 -0.36 0.10 0.43 -0.51 4.01 3.67 2dadA1 GLN 8 H 0.25 0.71 0.38 -0.55 8.47 9.27 2dadA1 GLN 8 HA 0.21 0.17 0.66 -0.75 4.36 4.64 2dadA1 GLN 8 HB2 0.00 0.06 -0.23 -0.04 2.15 1.94 2dadA1 GLN 8 HB3 0.00 -0.03 -0.08 -0.04 2.02 1.88 2dadA1 GLN 8 HG2 -0.14 0.03 -0.10 -0.04 2.40 2.14 2dadA1 GLN 8 HG3 -0.04 -0.04 -0.16 -0.04 2.39 2.11 2dadA1 GLN 8 HE21 -0.11 -0.07 -0.19 -0.04 6.97 6.56 2dadA1 GLN 8 HE22 -0.06 -0.01 -0.09 -0.04 7.69 7.49 2dadA1 ILE 9 H -0.58 0.38 0.26 -0.55 8.25 7.76 2dadA1 ILE 9 HA -0.44 0.33 1.08 -0.75 4.18 4.40 2dadA1 ILE 9 HB -2.99 0.02 -0.13 -0.04 1.89 -1.25 2dadA1 ILE 9 HG12 -0.23 -0.04 -0.29 -0.04 1.49 0.89 2dadA1 ILE 9 HG13 -0.29 0.04 -0.12 -0.04 1.21 0.80 2dadA1 ILE 9 HG23 -1.21 -0.05 0.03 -0.04 0.93 -0.34 2dadA1 ILE 9 HD13 -0.15 -0.01 -0.18 -0.04 0.88 0.50 2dadA1 HIS 10 H -0.01 0.61 0.27 -0.55 8.41 8.73 2dadA1 HIS 10 HA -0.21 0.16 1.02 -0.75 4.63 4.84 2dadA1 HIS 10 HB2 -0.03 0.03 -0.06 -0.04 3.26 3.16 2dadA1 HIS 10 HB3 0.21 -0.05 0.12 -0.04 3.20 3.44 2dadA1 HIS 10 HD2 -0.07 -0.01 -0.11 -0.04 6.97 6.74 2dadA1 HIS 10 HE1 -0.28 0.00 -0.13 -0.04 7.75 7.29 2dadA1 LEU 11 H -0.16 0.74 0.28 -0.55 8.37 8.68 2dadA1 LEU 11 HA 0.26 0.16 0.92 -0.75 4.35 4.94 2dadA1 LEU 11 HB2 0.42 0.08 0.13 -0.04 1.64 2.22 2dadA1 LEU 11 HB3 0.41 0.05 -0.06 -0.04 1.64 2.00 2dadA1 LEU 11 HG 0.29 0.01 -0.13 -0.04 1.64 1.77 2dadA1 LEU 11 HD13 0.24 0.01 -0.14 -0.04 0.93 0.99 2dadA1 LEU 11 HD23 0.20 -0.05 -0.21 -0.04 0.89 0.79 2dadA1 PHE 12 H 0.44 0.63 0.28 -0.55 8.34 9.14 2dadA1 PHE 12 HA 0.24 0.25 1.06 -0.75 4.62 5.42 2dadA1 PHE 12 HB2 0.18 -0.09 0.12 -0.04 3.15 3.31 2dadA1 PHE 12 HB3 0.16 0.24 -0.02 -0.04 3.06 3.40 2dadA1 PHE 12 HD2 0.24 0.11 -0.38 -0.04 7.28 7.21 2dadA1 PHE 12 HE2 0.07 0.01 -0.20 -0.04 7.38 7.22 2dadA1 PHE 12 HZ -0.75 -0.04 -0.15 -0.04 7.32 6.34 2dadA1 SER 13 H 0.36 0.41 0.06 -0.55 8.46 8.74 2dadA1 SER 13 HA 0.33 0.36 0.40 -0.75 4.49 4.83 2dadA1 SER 13 HB2 0.37 0.02 0.10 -0.04 3.95 4.40 2dadA1 SER 13 HB3 0.23 -0.25 0.24 -0.04 3.93 4.11 2dadA1 GLU 14 H 0.21 0.33 -0.09 -0.55 8.60 8.49 2dadA1 GLU 14 HA 0.06 0.12 0.74 -0.75 4.29 4.46 2dadA1 GLU 14 HB2 0.10 0.06 -0.72 -0.04 2.09 1.48 2dadA1 GLU 14 HB3 0.04 0.09 -0.10 -0.04 1.99 1.98 2dadA1 GLU 14 HG2 0.08 -0.10 -0.10 -0.04 2.34 2.18 2dadA1 GLU 14 HG3 0.05 -0.04 -0.06 -0.04 2.34 2.25 2dadA1 PRO 15 HA -0.08 0.10 0.42 -0.51 4.44 4.37 2dadA1 PRO 15 HB2 -0.08 0.05 0.04 -0.04 2.28 2.25 2dadA1 PRO 15 HB3 -0.05 -0.02 0.15 -0.04 2.02 2.06 2dadA1 PRO 15 HG2 -0.03 0.04 0.02 -0.04 2.03 2.01 2dadA1 PRO 15 HG3 -0.02 0.03 0.08 -0.04 2.03 2.08 2dadA1 PRO 15 HD2 0.01 0.06 0.18 -0.04 3.68 3.89 2dadA1 PRO 15 HD3 0.00 0.16 0.22 -0.04 3.65 3.99 2dadA1 GLN 16 H -0.34 0.76 0.35 -0.55 8.47 8.70 2dadA1 GLN 16 HA -0.65 -0.02 0.38 -0.75 4.36 3.31 2dadA1 GLN 16 HB2 -0.12 0.17 -0.32 -0.04 2.15 1.85 2dadA1 GLN 16 HB3 -0.11 0.01 0.19 -0.04 2.02 2.07 2dadA1 GLN 16 HG2 -0.10 -0.00 0.03 -0.04 2.40 2.28 2dadA1 GLN 16 HG3 -0.15 -0.02 -0.02 -0.04 2.39 2.15 2dadA1 GLN 16 HE21 -0.05 -0.02 -0.04 -0.04 6.97 6.82 2dadA1 GLN 16 HE22 -0.03 -0.01 -0.03 -0.04 7.69 7.58 2dadA1 PHE 17 H -0.66 0.08 -0.17 -0.55 8.34 7.04 2dadA1 PHE 17 HA -1.06 0.06 0.17 -0.75 4.62 3.03 2dadA1 PHE 17 HB2 -0.49 0.10 0.09 -0.04 3.15 2.81 2dadA1 PHE 17 HB3 -1.69 -0.02 0.00 -0.04 3.06 1.32 2dadA1 PHE 17 HD2 -0.40 0.09 -0.26 -0.04 7.28 6.68 2dadA1 PHE 17 HE2 0.01 0.10 -0.16 -0.04 7.38 7.29 2dadA1 PHE 17 HZ 0.11 -0.03 -0.36 -0.04 7.32 6.99 2dadA1 GLN 18 H -0.01 0.24 -0.54 -0.55 8.47 7.62 2dadA1 GLN 18 HA 0.08 0.20 0.81 -0.75 4.36 4.70 2dadA1 GLN 18 HB2 0.01 0.16 -0.13 -0.04 2.15 2.15 2dadA1 GLN 18 HB3 0.04 -0.20 0.07 -0.04 2.02 1.88 2dadA1 GLN 18 HG2 0.01 -0.08 -0.04 -0.04 2.40 2.26 2dadA1 GLN 18 HG3 -0.02 0.28 -0.42 -0.04 2.39 2.18 2dadA1 GLN 18 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.89 2dadA1 GLN 18 HE22 -0.01 -0.06 -0.03 -0.04 7.69 7.55 2dadA1 GLY 19 H 0.08 0.10 0.09 -0.55 8.43 8.15 2dadA1 GLY 19 HA2 0.08 0.01 0.32 -0.51 4.01 3.92 2dadA1 GLY 19 HA3 0.12 -0.04 0.47 -0.51 4.01 4.05 2dadA1 HIS 20 H 0.19 0.03 0.21 -0.55 8.41 8.29 2dadA1 HIS 20 HA -0.03 0.09 0.49 -0.75 4.63 4.43 2dadA1 HIS 20 HB2 -0.03 -0.02 0.16 -0.04 3.26 3.34 2dadA1 HIS 20 HB3 -0.11 -0.02 0.05 -0.04 3.20 3.08 2dadA1 HIS 20 HD2 -0.06 -0.02 0.04 -0.04 6.97 6.87 2dadA1 HIS 20 HE1 -0.26 -0.01 0.03 -0.04 7.75 7.47 2dadA1 SER 21 H -0.63 0.18 0.23 -0.55 8.46 7.69 2dadA1 SER 21 HA -0.23 0.34 0.98 -0.75 4.49 4.82 2dadA1 SER 21 HB2 -0.24 0.01 -0.01 -0.04 3.95 3.67 2dadA1 SER 21 HB3 0.08 0.11 -0.23 -0.04 3.93 3.85 2dadA1 GLN 22 H -0.38 0.78 0.26 -0.55 8.47 8.57 2dadA1 GLN 22 HA -0.46 0.08 0.78 -0.75 4.36 4.01 2dadA1 GLN 22 HB2 -0.08 0.00 -0.06 -0.04 2.15 1.97 2dadA1 GLN 22 HB3 -0.34 -0.01 -0.06 -0.04 2.02 1.58 2dadA1 GLN 22 HG2 -0.27 -0.01 0.11 -0.04 2.40 2.19 2dadA1 GLN 22 HG3 -0.37 0.17 -0.19 -0.04 2.39 1.96 2dadA1 GLN 22 HE21 -0.43 0.01 -0.05 -0.04 6.97 6.46 2dadA1 GLN 22 HE22 -0.32 0.06 0.02 -0.04 7.69 7.41 2dadA1 SER 23 H -0.62 0.16 0.18 -0.55 8.46 7.65 2dadA1 SER 23 HA -0.52 0.37 1.19 -0.75 4.49 4.77 2dadA1 SER 23 HB2 -0.32 0.03 -0.00 -0.04 3.95 3.61 2dadA1 SER 23 HB3 -0.80 -0.01 0.03 -0.04 3.93 3.11 2dadA1 PHE 24 H -0.24 0.59 0.31 -0.55 8.34 8.45 2dadA1 PHE 24 HA -0.02 0.10 1.00 -0.75 4.62 4.95 2dadA1 PHE 24 HB2 -0.21 -0.02 0.09 -0.04 3.15 2.96 2dadA1 PHE 24 HB3 0.17 0.12 0.02 -0.04 3.06 3.33 2dadA1 PHE 24 HD2 -0.04 0.02 -0.09 -0.04 7.28 7.13 2dadA1 PHE 24 HE2 0.12 0.03 -0.10 -0.04 7.38 7.38 2dadA1 PHE 24 HZ 0.23 -0.07 -0.08 -0.04 7.32 7.36 2dadA1 GLU 25 H 0.12 0.12 0.17 -0.55 8.60 8.47 2dadA1 GLU 25 HA 0.13 0.23 0.85 -0.75 4.29 4.75 2dadA1 GLU 25 HB2 0.06 -0.06 0.14 -0.04 2.09 2.19 2dadA1 GLU 25 HB3 0.04 0.05 0.09 -0.04 1.99 2.13 2dadA1 GLU 25 HG2 0.00 0.09 0.04 -0.04 2.34 2.43 2dadA1 GLU 25 HG3 -0.02 -0.08 -0.09 -0.04 2.34 2.12 2dadA1 GLU 26 H 0.26 -0.03 0.07 -0.55 8.60 8.34 2dadA1 GLU 26 HA 0.20 0.26 0.90 -0.75 4.29 4.89 2dadA1 GLU 26 HB2 0.14 -0.01 0.13 -0.04 2.09 2.31 2dadA1 GLU 26 HB3 0.13 0.01 -0.00 -0.04 1.99 2.08 2dadA1 GLU 26 HG2 0.19 0.13 -0.38 -0.04 2.34 2.24 2dadA1 GLU 26 HG3 0.13 0.02 -0.02 -0.04 2.34 2.42 2dadA1 THR 27 H 0.16 0.14 0.13 -0.55 8.28 8.16 2dadA1 THR 27 HA 0.20 -0.07 0.39 -0.75 4.39 4.15 2dadA1 THR 27 HB 0.10 -0.02 0.17 -0.04 4.32 4.53 2dadA1 THR 27 HG23 0.11 0.07 0.06 -0.04 1.22 1.41 2dadA1 THR 28 H 0.27 0.11 0.17 -0.55 8.28 8.28 2dadA1 THR 28 HA 0.15 0.14 0.83 -0.75 4.39 4.75 2dadA1 THR 28 HB -0.15 -0.05 0.02 -0.04 4.32 4.09 2dadA1 THR 28 HG23 -0.09 -0.05 -0.12 -0.04 1.22 0.92 2dadA1 SER 29 H 0.03 0.08 0.25 -0.55 8.46 8.28 2dadA1 SER 29 HA -0.47 0.16 1.04 -0.75 4.49 4.47 2dadA1 SER 29 HB2 -0.26 -0.06 0.10 -0.04 3.95 3.70 2dadA1 SER 29 HB3 -0.01 0.07 -0.01 -0.04 3.93 3.95 2dadA1 GLN 30 H -0.02 -0.02 0.24 -0.55 8.47 8.13 2dadA1 GLN 30 HA -0.05 0.40 1.03 -0.75 4.36 4.99 2dadA1 GLN 30 HB2 -0.00 0.05 0.09 -0.04 2.15 2.24 2dadA1 GLN 30 HB3 -0.03 -0.03 -0.07 -0.04 2.02 1.84 2dadA1 GLN 30 HG2 0.03 -0.10 0.15 -0.04 2.40 2.44 2dadA1 GLN 30 HG3 0.05 0.02 -0.16 -0.04 2.39 2.25 2dadA1 GLN 30 HE21 -0.01 -0.05 -0.02 -0.04 6.97 6.84 2dadA1 GLN 30 HE22 0.01 0.02 -0.00 -0.04 7.69 7.67 2dadA1 ILE 31 H 0.01 0.25 0.22 -0.55 8.25 8.18 2dadA1 ILE 31 HA 0.17 0.10 0.63 -0.75 4.18 4.32 2dadA1 ILE 31 HB 0.03 -0.02 0.04 -0.04 1.89 1.89 2dadA1 ILE 31 HG12 -0.01 0.04 -0.45 -0.04 1.49 1.02 2dadA1 ILE 31 HG13 -0.02 0.24 -0.42 -0.04 1.21 0.96 2dadA1 ILE 31 HG23 0.22 -0.07 -0.12 -0.04 0.93 0.92 2dadA1 ILE 31 HD13 -0.16 -0.03 -0.41 -0.04 0.88 0.24 2dadA1 ASP 32 H 0.37 0.19 0.10 -0.55 8.40 8.51 2dadA1 ASP 32 HA 0.12 0.02 0.38 -0.75 4.63 4.40 2dadA1 ASP 32 HB2 0.19 0.02 0.17 -0.04 2.71 3.05 2dadA1 ASP 32 HB3 0.05 0.04 0.05 -0.04 2.70 2.80 2dadA1 ASP 33 H 0.07 0.16 0.29 -0.55 8.40 8.38 2dadA1 ASP 33 HA 0.04 0.02 0.34 -0.75 4.63 4.27 2dadA1 ASP 33 HB2 0.03 0.10 -0.32 -0.04 2.71 2.48 2dadA1 ASP 33 HB3 0.02 0.02 0.19 -0.04 2.70 2.90 2dadA1 SER 34 H 0.07 0.53 -0.44 -0.55 8.46 8.08 2dadA1 SER 34 HA -0.00 0.05 0.13 -0.75 4.49 3.91 2dadA1 SER 34 HB2 -0.03 0.03 0.02 -0.04 3.95 3.93 2dadA1 SER 34 HB3 0.00 -0.09 -0.13 -0.04 3.93 3.67 2dadA1 PHE 35 H 0.24 0.25 -0.63 -0.55 8.34 7.64 2dadA1 PHE 35 HA -0.05 -0.03 0.36 -0.75 4.62 4.15 2dadA1 PHE 35 HB2 -0.11 -0.08 0.04 -0.04 3.15 2.96 2dadA1 PHE 35 HB3 -0.06 0.24 0.09 -0.04 3.06 3.29 2dadA1 PHE 35 HD2 0.05 -0.00 -0.10 -0.04 7.28 7.20 2dadA1 PHE 35 HE2 0.20 -0.09 -0.19 -0.04 7.38 7.26 2dadA1 PHE 35 HZ 0.13 -0.05 -0.20 -0.04 7.32 7.16 2dadA1 SER 36 H -0.04 0.04 0.22 -0.55 8.46 8.14 2dadA1 SER 36 HA -0.34 0.02 0.37 -0.75 4.49 3.78 2dadA1 SER 36 HB2 -0.17 0.04 0.10 -0.04 3.95 3.88 2dadA1 SER 36 HB3 -0.09 0.01 0.14 -0.04 3.93 3.95 2dadA1 THR 37 H -0.43 0.23 0.15 -0.55 8.28 7.68 2dadA1 THR 37 HA 0.03 0.18 0.62 -0.75 4.39 4.47 2dadA1 THR 37 HB -0.40 -0.08 -0.01 -0.04 4.32 3.78 2dadA1 THR 37 HG23 0.27 -0.07 -0.21 -0.04 1.22 1.16 2dadA1 LYS 38 H 0.07 0.53 0.08 -0.55 8.42 8.54 2dadA1 LYS 38 HA -0.04 0.06 0.70 -0.75 4.32 4.29 2dadA1 LYS 38 HB2 0.03 0.11 -0.14 -0.04 1.87 1.83 2dadA1 LYS 38 HB3 -0.01 -0.14 -0.01 -0.04 1.79 1.59 2dadA1 LYS 38 HG2 -0.04 -0.04 0.02 -0.04 1.46 1.36 2dadA1 LYS 38 HG3 -0.01 0.17 0.06 -0.04 1.46 1.64 2dadA1 LYS 38 HD2 -0.02 -0.02 0.08 -0.04 1.69 1.70 2dadA1 LYS 38 HD3 -0.03 -0.09 0.07 -0.04 1.68 1.59 2dadA1 LYS 38 HE2 -0.03 -0.02 0.02 -0.04 2.99 2.93 2dadA1 LYS 38 HE3 -0.01 0.06 0.05 -0.04 2.99 3.05 2dadA1 SER 39 H 0.15 0.45 0.05 -0.55 8.46 8.56 2dadA1 SER 39 HA 0.10 0.18 0.73 -0.75 4.49 4.74 2dadA1 SER 39 HB2 -0.24 0.25 0.20 -0.04 3.95 4.12 2dadA1 SER 39 HB3 -0.18 0.06 -0.02 -0.04 3.93 3.75 2dadA1 CYS 40 H 0.32 0.43 0.28 -0.55 8.50 8.98 2dadA1 CYS 40 HA 0.54 0.27 0.94 -0.75 4.58 5.58 2dadA1 CYS 40 HB2 0.20 -0.07 -0.03 -0.04 2.97 3.03 2dadA1 CYS 40 HB3 0.26 0.02 -0.25 -0.04 2.97 2.97 2dadA1 ARG 41 H 0.31 0.37 0.22 -0.55 8.46 8.81 2dadA1 ARG 41 HA 0.29 0.10 1.03 -0.75 4.34 5.01 2dadA1 ARG 41 HB2 0.39 0.02 -0.13 -0.04 1.90 2.14 2dadA1 ARG 41 HB3 0.23 -0.09 0.16 -0.04 1.80 2.06 2dadA1 ARG 41 HG2 0.06 0.19 0.03 -0.04 1.67 1.90 2dadA1 ARG 41 HG3 -0.15 -0.05 0.04 -0.04 1.67 1.47 2dadA1 ARG 41 HD2 -0.15 -0.02 -0.07 -0.04 3.22 2.94 2dadA1 ARG 41 HD3 -0.14 -0.01 -0.07 -0.04 3.22 2.95 2dadA1 VAL 42 H 0.24 0.34 0.26 -0.55 8.24 8.53 2dadA1 VAL 42 HA 0.04 0.13 0.83 -0.75 4.13 4.37 2dadA1 VAL 42 HB 0.25 -0.14 0.24 -0.04 2.12 2.43 2dadA1 VAL 42 HG13 0.38 -0.09 -0.17 -0.04 0.97 1.05 2dadA1 VAL 42 HG23 0.27 -0.03 -0.10 -0.04 0.95 1.06 2dadA1 SER 43 H 0.17 0.50 0.22 -0.55 8.46 8.79 2dadA1 SER 43 HA 0.12 -0.04 0.69 -0.75 4.49 4.51 2dadA1 SER 43 HB2 0.06 0.06 -0.07 -0.04 3.95 3.96 2dadA1 SER 43 HB3 0.07 -0.03 -0.01 -0.04 3.93 3.92 2dadA1 GLY 44 H 0.15 0.02 0.11 -0.55 8.43 8.16 2dadA1 GLY 44 HA2 0.15 -0.09 0.42 -0.51 4.01 3.98 2dadA1 GLY 44 HA3 0.16 0.46 0.86 -0.51 4.01 4.98 2dadA1 GLY 45 H 0.18 -0.06 0.10 -0.55 8.43 8.10 2dadA1 GLY 45 HA2 0.13 -0.11 0.35 -0.51 4.01 3.87 2dadA1 GLY 45 HA3 0.31 0.39 0.71 -0.51 4.01 4.92 2dadA1 SER 46 H 0.04 0.06 0.20 -0.55 8.46 8.21 2dadA1 SER 46 HA 0.25 0.36 0.68 -0.75 4.49 5.02 2dadA1 SER 46 HB2 -0.01 -0.06 0.07 -0.04 3.95 3.91 2dadA1 SER 46 HB3 0.07 -0.09 0.05 -0.04 3.93 3.92 2dadA1 TRP 47 H 0.26 0.29 0.30 -0.55 7.97 8.28 2dadA1 TRP 47 HA 0.08 0.22 0.88 -0.75 4.62 5.06 2dadA1 TRP 47 HB2 0.05 0.01 0.00 -0.04 3.23 3.26 2dadA1 TRP 47 HB3 0.02 -0.01 -0.16 -0.04 3.23 3.04 2dadA1 TRP 47 HD1 0.16 0.10 -0.44 -0.04 7.22 6.99 2dadA1 TRP 47 HE1 0.03 0.10 -0.31 -0.04 10.20 9.97 2dadA1 TRP 47 HE3 0.07 -0.05 -0.21 -0.04 7.59 7.36 2dadA1 TRP 47 HZ2 -0.31 0.13 -0.22 -0.04 7.44 6.99 2dadA1 TRP 47 HZ3 0.11 -0.07 -0.22 -0.04 7.13 6.91 2dadA1 TRP 47 HH2 0.08 -0.01 -0.55 -0.04 7.19 6.67 2dadA1 VAL 48 H 0.05 0.43 0.18 -0.55 8.24 8.34 2dadA1 VAL 48 HA -0.15 0.24 0.70 -0.75 4.13 4.17 2dadA1 VAL 48 HB -0.10 0.01 0.05 -0.04 2.12 2.04 2dadA1 VAL 48 HG13 -0.79 -0.00 -0.35 -0.04 0.97 -0.22 2dadA1 VAL 48 HG23 -0.09 -0.01 -0.19 -0.04 0.95 0.62 2dadA1 VAL 49 H -0.31 0.51 0.14 -0.55 8.24 8.03 2dadA1 VAL 49 HA -0.20 0.31 1.04 -0.75 4.13 4.53 2dadA1 VAL 49 HB -1.08 -0.04 -0.10 -0.04 2.12 0.86 2dadA1 VAL 49 HG13 -0.58 0.02 -0.19 -0.04 0.97 0.19 2dadA1 VAL 49 HG23 -0.67 -0.00 0.11 -0.04 0.95 0.35 2dadA1 TYR 50 H 0.16 0.48 0.20 -0.55 8.29 8.58 2dadA1 TYR 50 HA 0.06 0.39 1.01 -0.75 4.56 5.27 2dadA1 TYR 50 HB2 0.03 -0.00 0.12 -0.04 3.06 3.17 2dadA1 TYR 50 HB3 0.03 0.25 -0.11 -0.04 2.98 3.11 2dadA1 TYR 50 HD2 0.07 0.10 -0.36 -0.04 7.15 6.91 2dadA1 TYR 50 HE2 0.12 0.00 -0.28 -0.04 6.85 6.65 2dadA1 ASP 51 H 0.25 0.32 0.22 -0.55 8.40 8.64 2dadA1 ASP 51 HA 0.20 0.31 0.52 -0.75 4.63 4.90 2dadA1 ASP 51 HB2 0.12 0.02 0.17 -0.04 2.71 2.98 2dadA1 ASP 51 HB3 0.27 -0.02 0.12 -0.04 2.70 3.04 2dadA1 GLY 52 H 0.15 0.16 -0.30 -0.55 8.43 7.89 2dadA1 GLY 52 HA2 0.03 0.17 0.85 -0.51 4.01 4.55 2dadA1 GLY 52 HA3 0.04 0.03 0.15 -0.51 4.01 3.72 2dadA1 GLU 53 H -0.03 0.11 0.12 -0.55 8.60 8.25 2dadA1 GLU 53 HA -0.12 0.18 0.54 -0.75 4.29 4.13 2dadA1 GLU 53 HB2 -0.05 -0.01 0.09 -0.04 2.09 2.08 2dadA1 GLU 53 HB3 -0.09 0.01 0.06 -0.04 1.99 1.93 2dadA1 GLU 53 HG2 -0.06 0.06 0.07 -0.04 2.34 2.37 2dadA1 GLU 53 HG3 -0.03 0.00 0.02 -0.04 2.34 2.29 2dadA1 ASN 54 H -0.33 0.29 0.19 -0.55 8.53 8.13 2dadA1 ASN 54 HA -0.49 0.03 0.33 -0.75 4.76 3.88 2dadA1 ASN 54 HB2 -0.09 0.21 -0.14 -0.04 2.88 2.82 2dadA1 ASN 54 HB3 -0.04 0.02 0.17 -0.04 2.79 2.90 2dadA1 ASN 54 HD21 -0.03 -0.01 -0.02 -0.04 7.03 6.93 2dadA1 ASN 54 HD22 -0.01 0.02 0.00 -0.04 7.74 7.71 2dadA1 PHE 55 H -0.69 0.09 -0.17 -0.55 8.34 7.01 2dadA1 PHE 55 HA -0.91 0.01 0.17 -0.75 4.62 3.13 2dadA1 PHE 55 HB2 -0.42 0.13 0.07 -0.04 3.15 2.89 2dadA1 PHE 55 HB3 -1.27 -0.03 0.01 -0.04 3.06 1.72 2dadA1 PHE 55 HD2 -0.21 0.08 -0.29 -0.04 7.28 6.82 2dadA1 PHE 55 HE2 -0.02 0.26 0.02 -0.04 7.38 7.60 2dadA1 PHE 55 HZ -0.02 -0.03 -0.14 -0.04 7.32 7.09 2dadA1 THR 56 H -0.11 0.13 -0.67 -0.55 8.28 7.09 2dadA1 THR 56 HA -0.02 0.21 0.77 -0.75 4.39 4.60 2dadA1 THR 56 HB -0.01 -0.12 0.04 -0.04 4.32 4.19 2dadA1 THR 56 HG23 -0.03 0.08 -0.14 -0.04 1.22 1.09 2dadA1 GLY 57 H 0.02 0.13 0.09 -0.55 8.43 8.13 2dadA1 GLY 57 HA2 0.03 0.02 0.30 -0.51 4.01 3.85 2dadA1 GLY 57 HA3 0.06 0.04 0.62 -0.51 4.01 4.21 2dadA1 ASN 58 H 0.05 0.06 0.18 -0.55 8.53 8.27 2dadA1 ASN 58 HA -0.10 0.13 0.60 -0.75 4.76 4.64 2dadA1 ASN 58 HB2 -0.02 -0.03 0.05 -0.04 2.88 2.85 2dadA1 ASN 58 HB3 -0.31 0.07 0.06 -0.04 2.79 2.57 2dadA1 ASN 58 HD21 0.19 0.01 0.04 -0.04 7.03 7.22 2dadA1 ASN 58 HD22 0.08 0.02 0.02 -0.04 7.74 7.82 2dadA1 GLN 59 H -0.37 0.19 0.15 -0.55 8.47 7.89 2dadA1 GLN 59 HA -0.45 0.25 0.80 -0.75 4.36 4.20 2dadA1 GLN 59 HB2 -0.36 -0.05 -0.16 -0.04 2.15 1.54 2dadA1 GLN 59 HB3 0.10 0.09 -0.25 -0.04 2.02 1.91 2dadA1 GLN 59 HG2 -0.15 -0.04 0.12 -0.04 2.40 2.29 2dadA1 GLN 59 HG3 -0.14 -0.04 -0.11 -0.04 2.39 2.06 2dadA1 GLN 59 HE21 -0.04 -0.03 -0.05 -0.04 6.97 6.81 2dadA1 GLN 59 HE22 0.00 0.01 -0.05 -0.04 7.69 7.62 2dadA1 TYR 60 H -0.31 0.36 0.09 -0.55 8.29 7.88 2dadA1 TYR 60 HA -0.10 0.14 0.97 -0.75 4.56 4.82 2dadA1 TYR 60 HB2 -0.19 -0.02 0.17 -0.04 3.06 2.98 2dadA1 TYR 60 HB3 -0.09 0.10 0.05 -0.04 2.98 2.99 2dadA1 TYR 60 HD2 -0.06 0.17 -0.03 -0.04 7.15 7.20 2dadA1 TYR 60 HE2 0.04 -0.03 -0.08 -0.04 6.85 6.73 2dadA1 VAL 61 H -0.04 0.12 0.08 -0.55 8.24 7.86 2dadA1 VAL 61 HA -0.05 0.19 0.50 -0.75 4.13 4.02 2dadA1 VAL 61 HB -0.00 -0.08 -0.01 -0.04 2.12 1.99 2dadA1 VAL 61 HG13 -0.06 -0.01 -0.08 -0.04 0.97 0.78 2dadA1 VAL 61 HG23 0.01 0.01 -0.10 -0.04 0.95 0.82 2dadA1 LEU 62 H 0.07 0.02 0.21 -0.55 8.37 8.13 2dadA1 LEU 62 HA -0.02 0.15 0.83 -0.75 4.35 4.56 2dadA1 LEU 62 HB2 0.13 -0.10 0.14 -0.04 1.64 1.78 2dadA1 LEU 62 HB3 -0.08 0.03 0.04 -0.04 1.64 1.59 2dadA1 LEU 62 HG -0.09 0.10 -0.52 -0.04 1.64 1.09 2dadA1 LEU 62 HD13 -0.09 -0.04 -0.13 -0.04 0.93 0.62 2dadA1 LEU 62 HD23 -0.34 -0.00 -0.02 -0.04 0.89 0.49 2dadA1 GLU 63 H 0.21 0.17 0.08 -0.55 8.60 8.52 2dadA1 GLU 63 HA 0.15 0.04 0.46 -0.75 4.29 4.18 2dadA1 GLU 63 HB2 0.20 0.06 -0.01 -0.04 2.09 2.29 2dadA1 GLU 63 HB3 0.12 -0.03 0.10 -0.04 1.99 2.14 2dadA1 GLU 63 HG2 0.08 -0.02 -0.00 -0.04 2.34 2.36 2dadA1 GLU 63 HG3 0.11 -0.01 -0.00 -0.04 2.34 2.40 2dadA1 GLU 64 H 0.13 0.07 0.09 -0.55 8.60 8.34 2dadA1 GLU 64 HA 0.18 0.10 0.42 -0.75 4.29 4.24 2dadA1 GLU 64 HB2 0.12 -0.06 0.11 -0.04 2.09 2.22 2dadA1 GLU 64 HB3 0.09 0.01 0.12 -0.04 1.99 2.17 2dadA1 GLU 64 HG2 0.11 0.23 -0.04 -0.04 2.34 2.60 2dadA1 GLU 64 HG3 0.15 -0.21 0.03 -0.04 2.34 2.27 2dadA1 GLY 65 H 0.13 0.35 0.31 -0.55 8.43 8.68 2dadA1 GLY 65 HA2 0.05 0.03 0.33 -0.51 4.01 3.91 2dadA1 GLY 65 HA3 -0.13 0.07 0.44 -0.51 4.01 3.89 2dadA1 HIS 66 H -0.28 0.18 0.14 -0.55 8.41 7.90 2dadA1 HIS 66 HA 0.07 0.18 1.10 -0.75 4.63 5.23 2dadA1 HIS 66 HB2 0.04 0.03 -0.01 -0.04 3.26 3.29 2dadA1 HIS 66 HB3 -0.11 0.03 -0.01 -0.04 3.20 3.06 2dadA1 HIS 66 HD2 0.17 -0.00 -0.01 -0.04 6.97 7.08 2dadA1 HIS 66 HE1 -0.03 0.01 0.05 -0.04 7.75 7.73 2dadA1 TYR 67 H 0.42 0.50 0.24 -0.55 8.29 8.90 2dadA1 TYR 67 HA 0.02 0.15 0.92 -0.75 4.56 4.91 2dadA1 TYR 67 HB2 0.14 -0.01 0.23 -0.04 3.06 3.38 2dadA1 TYR 67 HB3 0.05 0.14 0.11 -0.04 2.98 3.24 2dadA1 TYR 67 HD2 0.07 -0.04 -0.19 -0.04 7.15 6.95 2dadA1 TYR 67 HE2 0.05 0.20 -0.15 -0.04 6.85 6.91 2dadA1 PRO 68 HA -0.98 0.04 0.48 -0.51 4.44 3.46 2dadA1 PRO 68 HB2 -0.16 -0.01 0.02 -0.04 2.28 2.10 2dadA1 PRO 68 HB3 -0.13 0.07 0.10 -0.04 2.02 2.01 2dadA1 PRO 68 HG2 -0.03 -0.05 0.12 -0.04 2.03 2.03 2dadA1 PRO 68 HG3 0.01 0.08 0.10 -0.04 2.03 2.18 2dadA1 PRO 68 HD2 0.00 0.08 0.35 -0.04 3.68 4.07 2dadA1 PRO 68 HD3 0.05 0.36 0.14 -0.04 3.65 4.17 2dadA1 CYS 69 H 0.00 0.16 -0.03 -0.55 8.50 8.08 2dadA1 CYS 69 HA -0.05 0.24 0.79 -0.75 4.58 4.80 2dadA1 CYS 69 HB2 -0.02 -0.05 0.17 -0.04 2.97 3.03 2dadA1 CYS 69 HB3 -0.05 0.06 -0.11 -0.04 2.97 2.83 2dadA1 LEU 70 H -0.01 0.10 0.19 -0.55 8.37 8.10 2dadA1 LEU 70 HA 0.01 0.18 0.59 -0.75 4.35 4.38 2dadA1 LEU 70 HB2 -0.02 -0.13 0.18 -0.04 1.64 1.63 2dadA1 LEU 70 HB3 -0.03 0.24 -0.10 -0.04 1.64 1.72 2dadA1 LEU 70 HG -0.01 0.23 0.21 -0.04 1.64 2.03 2dadA1 LEU 70 HD13 -0.08 0.06 0.08 -0.04 0.93 0.95 2dadA1 LEU 70 HD23 0.05 -0.02 0.00 -0.04 0.89 0.88 2dadA1 SER 71 H -0.01 0.06 0.04 -0.55 8.46 8.01 2dadA1 SER 71 HA -0.00 0.19 0.28 -0.75 4.49 4.20 2dadA1 SER 71 HB2 -0.00 0.01 0.12 -0.04 3.95 4.03 2dadA1 SER 71 HB3 0.01 -0.09 0.04 -0.04 3.93 3.85 2dadA1 ALA 72 H 0.04 -0.01 -0.39 -0.55 8.40 7.49 2dadA1 ALA 72 HA 0.07 0.05 0.33 -0.75 4.34 4.03 2dadA1 ALA 72 HB3 0.15 -0.01 0.04 -0.04 1.41 1.54 2dadA1 MET 73 H 0.06 0.27 -0.34 -0.55 8.47 7.91 2dadA1 MET 73 HA -0.22 0.01 0.55 -0.75 4.52 4.11 2dadA1 MET 73 HB2 -0.10 0.05 0.19 -0.04 2.15 2.25 2dadA1 MET 73 HB3 -0.31 -0.03 0.09 -0.04 2.03 1.74 2dadA1 MET 73 HG2 -0.98 -0.07 0.02 -0.04 2.63 1.57 2dadA1 MET 73 HG3 0.01 -0.05 0.09 -0.04 2.56 2.57 2dadA1 MET 73 HE3 0.06 -0.01 -0.12 -0.04 2.10 1.98 2dadA1 GLY 74 H -0.01 0.51 -0.16 -0.55 8.43 8.21 2dadA1 GLY 74 HA2 -0.00 0.03 0.31 -0.51 4.01 3.84 2dadA1 GLY 74 HA3 -0.01 0.14 0.84 -0.51 4.01 4.47 2dadA1 CYS 75 H -0.10 0.09 -0.35 -0.55 8.50 7.59 2dadA1 CYS 75 HA -0.36 0.04 0.31 -0.75 4.58 3.81 2dadA1 CYS 75 HB2 -0.06 -0.05 0.04 -0.04 2.97 2.86 2dadA1 CYS 75 HB3 -0.14 0.05 -0.03 -0.04 2.97 2.82 2dadA1 PRO 76 HA -0.05 0.13 0.40 -0.51 4.44 4.41 2dadA1 PRO 76 HB2 -0.04 0.06 -0.13 -0.04 2.28 2.13 2dadA1 PRO 76 HB3 -0.03 0.03 0.07 -0.04 2.02 2.05 2dadA1 PRO 76 HG2 -0.08 -0.01 -0.12 -0.04 2.03 1.77 2dadA1 PRO 76 HG3 -0.03 0.03 -0.00 -0.04 2.03 1.98 2dadA1 PRO 76 HD2 -0.33 0.03 0.15 -0.04 3.68 3.48 2dadA1 PRO 76 HD3 -0.19 0.18 0.14 -0.04 3.65 3.73 2dadA1 PRO 77 HA -0.04 0.02 0.45 -0.51 4.44 4.36 2dadA1 PRO 77 HB2 -0.03 0.04 0.17 -0.04 2.28 2.42 2dadA1 PRO 77 HB3 -0.02 -0.01 0.14 -0.04 2.02 2.08 2dadA1 PRO 77 HG2 -0.02 0.05 0.15 -0.04 2.03 2.16 2dadA1 PRO 77 HG3 -0.02 0.03 0.11 -0.04 2.03 2.11 2dadA1 PRO 77 HD2 -0.02 0.10 0.16 -0.04 3.68 3.87 2dadA1 PRO 77 HD3 -0.02 0.14 0.18 -0.04 3.65 3.91 2dadA1 GLY 78 H -0.07 0.21 0.32 -0.55 8.43 8.33 2dadA1 GLY 78 HA2 -0.07 0.00 0.28 -0.51 4.01 3.71 2dadA1 GLY 78 HA3 -0.05 0.19 0.92 -0.51 4.01 4.57 2dadA1 ALA 79 H -0.13 0.07 0.19 -0.55 8.40 7.99 2dadA1 ALA 79 HA -0.08 0.16 0.85 -0.75 4.34 4.52 2dadA1 ALA 79 HB3 -0.12 0.03 -0.00 -0.04 1.41 1.28 2dadA1 THR 80 H -0.08 0.19 0.09 -0.55 8.28 7.93 2dadA1 THR 80 HA -0.44 0.09 0.90 -0.75 4.39 4.19 2dadA1 THR 80 HB -0.08 -0.01 0.10 -0.04 4.32 4.29 2dadA1 THR 80 HG23 -0.13 0.03 -0.26 -0.04 1.22 0.82 2dadA1 PHE 81 H -0.71 0.15 -0.04 -0.55 8.34 7.19 2dadA1 PHE 81 HA 0.00 0.11 0.30 -0.75 4.62 4.28 2dadA1 PHE 81 HB2 -0.13 0.01 -0.12 -0.04 3.15 2.87 2dadA1 PHE 81 HB3 -0.02 0.02 -0.11 -0.04 3.06 2.91 2dadA1 PHE 81 HD2 -0.04 -0.01 -0.30 -0.04 7.28 6.89 2dadA1 PHE 81 HE2 -0.09 -0.02 -0.17 -0.04 7.38 7.06 2dadA1 PHE 81 HZ -0.10 0.01 -0.10 -0.04 7.32 7.09 2dadA1 LYS 82 H 0.15 0.68 0.28 -0.55 8.42 8.98 2dadA1 LYS 82 HA 0.01 0.06 0.85 -0.75 4.32 4.48 2dadA1 LYS 82 HB2 0.02 0.20 -0.44 -0.04 1.87 1.62 2dadA1 LYS 82 HB3 -0.02 -0.15 -0.08 -0.04 1.79 1.50 2dadA1 LYS 82 HG2 -0.00 -0.02 -0.25 -0.04 1.46 1.15 2dadA1 LYS 82 HG3 0.03 0.40 -0.20 -0.04 1.46 1.65 2dadA1 LYS 82 HD2 -0.00 -0.17 -0.04 -0.04 1.69 1.43 2dadA1 LYS 82 HD3 -0.01 -0.11 -0.03 -0.04 1.68 1.49 2dadA1 LYS 82 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 2dadA1 LYS 82 HE3 0.00 0.21 0.06 -0.04 2.99 3.23 2dadA1 SER 83 H 0.12 0.28 0.24 -0.55 8.46 8.56 2dadA1 SER 83 HA -0.08 0.08 0.48 -0.75 4.49 4.22 2dadA1 SER 83 HB2 -0.47 0.13 0.15 -0.04 3.95 3.73 2dadA1 SER 83 HB3 -0.42 0.10 0.14 -0.04 3.93 3.71 2dadA1 LEU 84 H 0.16 0.61 0.09 -0.55 8.37 8.68 2dadA1 LEU 84 HA 0.27 0.42 0.98 -0.75 4.35 5.26 2dadA1 LEU 84 HB2 0.24 -0.15 -0.01 -0.04 1.64 1.68 2dadA1 LEU 84 HB3 0.41 0.02 -0.02 -0.04 1.64 2.01 2dadA1 LEU 84 HG -0.17 -0.13 -0.62 -0.04 1.64 0.68 2dadA1 LEU 84 HD13 -1.01 0.00 -0.18 -0.04 0.93 -0.29 2dadA1 LEU 84 HD23 -0.03 0.07 -0.25 -0.04 0.89 0.64 2dadA1 ARG 85 H 0.27 0.35 0.15 -0.55 8.46 8.69 2dadA1 ARG 85 HA 0.05 0.10 0.86 -0.75 4.34 4.59 2dadA1 ARG 85 HB2 0.27 0.05 -0.20 -0.04 1.90 1.98 2dadA1 ARG 85 HB3 0.09 -0.09 0.10 -0.04 1.80 1.85 2dadA1 ARG 85 HG2 -0.17 0.07 -0.24 -0.04 1.67 1.29 2dadA1 ARG 85 HG3 -0.21 0.02 0.01 -0.04 1.67 1.45 2dadA1 ARG 85 HD2 -0.20 0.03 -0.07 -0.04 3.22 2.94 2dadA1 ARG 85 HD3 -0.01 -0.05 -0.09 -0.04 3.22 3.03 2dadA1 PHE 86 H -0.25 0.09 0.00 -0.55 8.34 7.63 2dadA1 PHE 86 HA -2.13 0.10 0.45 -0.75 4.62 2.29 2dadA1 PHE 86 HB2 -1.56 0.06 -0.14 -0.04 3.15 1.48 2dadA1 PHE 86 HB3 -0.48 -0.11 0.05 -0.04 3.06 2.48 2dadA1 PHE 86 HD2 -0.63 -0.03 -0.05 -0.04 7.28 6.53 2dadA1 PHE 86 HE2 -0.03 0.12 0.01 -0.04 7.38 7.43 2dadA1 PHE 86 HZ 0.00 0.07 -0.10 -0.04 7.32 7.25 2dadA1 ILE 87 H -0.60 0.78 0.35 -0.55 8.25 8.23 2dadA1 ILE 87 HA -0.50 0.11 0.85 -0.75 4.18 3.89 2dadA1 ILE 87 HB -0.16 -0.19 0.20 -0.04 1.89 1.69 2dadA1 ILE 87 HG12 -0.19 0.03 -0.18 -0.04 1.49 1.11 2dadA1 ILE 87 HG13 -0.25 0.25 -0.15 -0.04 1.21 1.01 2dadA1 ILE 87 HG23 -0.16 -0.01 -0.01 -0.04 0.93 0.71 2dadA1 ILE 87 HD13 -0.06 -0.06 -0.26 -0.04 0.88 0.47 2dadA1 SER 88 H -0.57 0.22 0.10 -0.55 8.46 7.66 2dadA1 SER 88 HA -0.41 0.16 0.36 -0.75 4.49 3.85 2dadA1 SER 88 HB2 -0.43 -0.00 0.04 -0.04 3.95 3.51 2dadA1 SER 88 HB3 -0.24 -0.01 -0.05 -0.04 3.93 3.59 2dadA1 GLY 89 H -0.20 -0.13 -0.90 -0.55 8.43 6.66 2dadA1 GLY 89 HA2 -0.06 -0.05 0.27 -0.51 4.01 3.65 2dadA1 GLY 89 HA3 -0.02 -0.02 0.32 -0.51 4.01 3.77 2dadA1 PRO 90 HA -0.01 -0.01 0.48 -0.51 4.44 4.39 2dadA1 PRO 90 HB2 0.01 -0.01 -0.02 -0.04 2.28 2.23 2dadA1 PRO 90 HB3 0.01 -0.02 0.12 -0.04 2.02 2.09 2dadA1 PRO 90 HG2 0.03 0.06 0.13 -0.04 2.03 2.21 2dadA1 PRO 90 HG3 0.04 -0.04 0.09 -0.04 2.03 2.08 2dadA1 PRO 90 HD2 0.02 0.17 -0.04 -0.04 3.68 3.79 2dadA1 PRO 90 HD3 0.02 -0.02 0.17 -0.04 3.65 3.78 2dadA1 SER 91 H -0.01 0.18 0.14 -0.55 8.46 8.22 2dadA1 SER 91 HA -0.02 0.11 0.74 -0.75 4.49 4.57 2dadA1 SER 91 HB2 -0.04 0.12 -0.29 -0.04 3.95 3.70 2dadA1 SER 91 HB3 -0.03 -0.01 -0.02 -0.04 3.93 3.83 2dadA1 SER 92 H -0.00 0.18 0.11 -0.55 8.46 8.20 2dadA1 SER 92 HA -0.00 0.04 0.44 -0.75 4.49 4.22 2dadA1 SER 92 HB2 0.01 -0.01 0.18 -0.04 3.95 4.08 2dadA1 SER 92 HB3 0.00 0.00 0.20 -0.04 3.93 4.09 2dadA1 GLY 93 H -0.01 0.01 -0.07 -0.55 8.43 7.82 2dadA1 GLY 93 HA2 -0.01 0.03 0.11 -0.51 4.01 3.63 2dadA1 GLY 93 HA3 -0.01 0.26 0.61 -0.51 4.01 4.36