============================================================================= 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 -2.936 -5.964 9.000 -99.200 -91.000 PHE 12 1.000 -5.664 -8.919 6.533 -99.200 -91.000 PHE 17 1.000 -10.405 -7.857 4.486 -99.200 -91.000 HIS 20 0.900 -1.148 -18.206 11.113 -99.200 -91.000 PHE 24 1.000 5.212 -7.748 5.852 -99.200 -91.000 PHE 35 1.000 1.964 -14.050 5.497 -99.200 -91.000 TRP 47 1.040 1.873 -0.599 0.521 -99.200 -91.000 TRP6 47 1.020 3.654 -1.367 1.865 -99.200 -91.000 TYR 50 0.840 7.866 -6.388 -6.342 -99.200 -91.000 PHE 55 1.000 12.546 -5.730 -3.324 -99.200 -91.000 TYR 60 0.840 1.421 -10.392 -9.993 -99.200 -91.000 HIS 66 0.900 -12.704 -2.219 1.676 -99.200 -91.000 TYR 67 0.840 -6.881 -4.636 -3.220 -99.200 -91.000 PHE 81 1.000 0.734 -11.398 -2.335 -99.200 -91.000 PHE 86 1.000 4.764 3.884 1.343 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dadA6 GLY 1 HA2 -0.00 -0.14 0.19 -0.51 4.01 3.55 2dadA6 GLY 1 HA3 0.01 0.01 0.09 -0.51 4.01 3.61 2dadA6 SER 2 H -0.01 0.07 0.05 -0.55 8.46 8.01 2dadA6 SER 2 HA -0.03 0.06 0.31 -0.75 4.49 4.07 2dadA6 SER 2 HB2 -0.02 -0.00 0.01 -0.04 3.95 3.90 2dadA6 SER 2 HB3 -0.03 0.02 0.12 -0.04 3.93 4.01 2dadA6 SER 3 H -0.00 -0.00 -0.23 -0.55 8.46 7.68 2dadA6 SER 3 HA 0.01 -0.01 0.54 -0.75 4.49 4.27 2dadA6 SER 3 HB2 0.01 -0.00 0.03 -0.04 3.95 3.94 2dadA6 SER 3 HB3 0.00 -0.05 0.07 -0.04 3.93 3.91 2dadA6 GLY 4 H 0.03 0.04 0.23 -0.55 8.43 8.18 2dadA6 GLY 4 HA2 0.04 -0.03 0.35 -0.51 4.01 3.86 2dadA6 GLY 4 HA3 0.03 0.10 0.65 -0.51 4.01 4.29 2dadA6 SER 5 H 0.07 -0.05 0.15 -0.55 8.46 8.09 2dadA6 SER 5 HA 0.10 0.17 0.51 -0.75 4.49 4.52 2dadA6 SER 5 HB2 0.15 -0.09 0.13 -0.04 3.95 4.11 2dadA6 SER 5 HB3 0.30 -0.02 -0.01 -0.04 3.93 4.16 2dadA6 SER 6 H 0.22 0.18 0.16 -0.55 8.46 8.47 2dadA6 SER 6 HA 0.06 0.13 0.92 -0.75 4.49 4.85 2dadA6 SER 6 HB2 0.09 -0.06 0.11 -0.04 3.95 4.04 2dadA6 SER 6 HB3 0.05 -0.02 0.03 -0.04 3.93 3.95 2dadA6 GLY 7 H -0.13 0.17 0.19 -0.55 8.43 8.12 2dadA6 GLY 7 HA2 0.04 0.17 0.84 -0.51 4.01 4.55 2dadA6 GLY 7 HA3 -0.76 0.10 0.45 -0.51 4.01 3.29 2dadA6 GLN 8 H 0.15 0.50 0.25 -0.55 8.47 8.82 2dadA6 GLN 8 HA 0.02 0.17 0.72 -0.75 4.36 4.51 2dadA6 GLN 8 HB2 -0.02 0.06 -0.14 -0.04 2.15 2.00 2dadA6 GLN 8 HB3 -0.04 -0.02 -0.01 -0.04 2.02 1.91 2dadA6 GLN 8 HG2 -0.10 -0.02 -0.33 -0.04 2.40 1.91 2dadA6 GLN 8 HG3 -0.12 0.00 -0.16 -0.04 2.39 2.07 2dadA6 GLN 8 HE21 -0.01 -0.03 -0.07 -0.04 6.97 6.82 2dadA6 GLN 8 HE22 -0.01 0.02 -0.09 -0.04 7.69 7.56 2dadA6 ILE 9 H -0.82 0.55 0.24 -0.55 8.25 7.67 2dadA6 ILE 9 HA -0.58 0.43 1.12 -0.75 4.18 4.40 2dadA6 ILE 9 HB -2.87 0.00 -0.07 -0.04 1.89 -1.10 2dadA6 ILE 9 HG12 -0.22 -0.05 -0.26 -0.04 1.49 0.93 2dadA6 ILE 9 HG13 -0.35 0.06 -0.09 -0.04 1.21 0.79 2dadA6 ILE 9 HG23 -0.64 0.02 0.05 -0.04 0.93 0.31 2dadA6 ILE 9 HD13 -0.07 -0.01 -0.18 -0.04 0.88 0.58 2dadA6 HIS 10 H -0.06 0.59 0.31 -0.55 8.41 8.71 2dadA6 HIS 10 HA -0.23 0.12 1.00 -0.75 4.63 4.76 2dadA6 HIS 10 HB2 -0.09 0.02 -0.10 -0.04 3.26 3.06 2dadA6 HIS 10 HB3 0.01 -0.03 0.07 -0.04 3.20 3.20 2dadA6 HIS 10 HD2 -1.32 0.16 -0.36 -0.04 6.97 5.41 2dadA6 HIS 10 HE1 -0.05 -0.01 -0.09 -0.04 7.75 7.55 2dadA6 LEU 11 H -0.15 0.71 0.26 -0.55 8.37 8.64 2dadA6 LEU 11 HA 0.13 0.19 0.96 -0.75 4.35 4.87 2dadA6 LEU 11 HB2 0.43 0.07 0.12 -0.04 1.64 2.21 2dadA6 LEU 11 HB3 0.32 0.04 0.00 -0.04 1.64 1.96 2dadA6 LEU 11 HG 0.28 -0.00 -0.12 -0.04 1.64 1.76 2dadA6 LEU 11 HD13 0.23 0.02 -0.12 -0.04 0.93 1.02 2dadA6 LEU 11 HD23 0.17 -0.04 -0.21 -0.04 0.89 0.77 2dadA6 PHE 12 H 0.38 0.62 0.25 -0.55 8.34 9.03 2dadA6 PHE 12 HA 0.23 0.21 1.06 -0.75 4.62 5.37 2dadA6 PHE 12 HB2 0.13 -0.05 0.14 -0.04 3.15 3.33 2dadA6 PHE 12 HB3 0.14 0.23 -0.06 -0.04 3.06 3.33 2dadA6 PHE 12 HD2 0.22 0.09 -0.41 -0.04 7.28 7.14 2dadA6 PHE 12 HE2 0.08 -0.00 -0.28 -0.04 7.38 7.13 2dadA6 PHE 12 HZ -0.26 -0.04 -0.18 -0.04 7.32 6.80 2dadA6 SER 13 H 0.31 0.64 0.22 -0.55 8.46 9.08 2dadA6 SER 13 HA 0.36 0.33 0.39 -0.75 4.49 4.82 2dadA6 SER 13 HB2 0.27 0.00 0.15 -0.04 3.95 4.34 2dadA6 SER 13 HB3 0.22 -0.17 0.12 -0.04 3.93 4.05 2dadA6 GLU 14 H 0.19 0.32 -0.27 -0.55 8.60 8.29 2dadA6 GLU 14 HA 0.05 0.14 0.82 -0.75 4.29 4.55 2dadA6 GLU 14 HB2 0.05 0.07 -0.68 -0.04 2.09 1.49 2dadA6 GLU 14 HB3 0.01 0.06 -0.08 -0.04 1.99 1.94 2dadA6 GLU 14 HG2 0.04 0.06 -0.10 -0.04 2.34 2.30 2dadA6 GLU 14 HG3 0.04 -0.14 -0.10 -0.04 2.34 2.10 2dadA6 PRO 15 HA -0.10 0.10 0.45 -0.51 4.44 4.38 2dadA6 PRO 15 HB2 -0.10 0.05 0.04 -0.04 2.28 2.23 2dadA6 PRO 15 HB3 -0.06 -0.01 0.15 -0.04 2.02 2.06 2dadA6 PRO 15 HG2 -0.05 0.03 0.03 -0.04 2.03 2.00 2dadA6 PRO 15 HG3 -0.03 0.03 0.08 -0.04 2.03 2.07 2dadA6 PRO 15 HD2 -0.01 0.06 0.19 -0.04 3.68 3.88 2dadA6 PRO 15 HD3 -0.00 0.17 0.21 -0.04 3.65 3.98 2dadA6 GLN 16 H -0.37 0.63 0.33 -0.55 8.47 8.51 2dadA6 GLN 16 HA -0.62 -0.01 0.37 -0.75 4.36 3.34 2dadA6 GLN 16 HB2 -0.12 0.24 0.09 -0.04 2.15 2.31 2dadA6 GLN 16 HB3 -0.12 -0.02 0.16 -0.04 2.02 2.00 2dadA6 GLN 16 HG2 -0.16 -0.02 -0.01 -0.04 2.40 2.17 2dadA6 GLN 16 HG3 -0.12 -0.06 -0.37 -0.04 2.39 1.80 2dadA6 GLN 16 HE21 -0.04 -0.02 -0.03 -0.04 6.97 6.83 2dadA6 GLN 16 HE22 -0.06 0.06 -0.08 -0.04 7.69 7.57 2dadA6 PHE 17 H -0.74 0.08 -0.13 -0.55 8.34 6.99 2dadA6 PHE 17 HA -1.26 0.05 0.18 -0.75 4.62 2.84 2dadA6 PHE 17 HB2 -0.43 0.10 0.09 -0.04 3.15 2.87 2dadA6 PHE 17 HB3 -1.33 -0.02 0.02 -0.04 3.06 1.68 2dadA6 PHE 17 HD2 -0.62 0.10 -0.24 -0.04 7.28 6.48 2dadA6 PHE 17 HE2 -0.06 0.07 -0.14 -0.04 7.38 7.21 2dadA6 PHE 17 HZ -0.06 -0.01 -0.35 -0.04 7.32 6.86 2dadA6 GLN 18 H -0.05 0.24 -0.53 -0.55 8.47 7.58 2dadA6 GLN 18 HA 0.03 0.20 0.81 -0.75 4.36 4.65 2dadA6 GLN 18 HB2 -0.02 0.14 -0.14 -0.04 2.15 2.08 2dadA6 GLN 18 HB3 -0.01 -0.20 0.06 -0.04 2.02 1.84 2dadA6 GLN 18 HG2 -0.01 0.03 -0.13 -0.04 2.40 2.25 2dadA6 GLN 18 HG3 -0.05 0.20 -0.27 -0.04 2.39 2.22 2dadA6 GLN 18 HE21 -0.02 -0.05 -0.01 -0.04 6.97 6.85 2dadA6 GLN 18 HE22 -0.02 -0.04 0.01 -0.04 7.69 7.60 2dadA6 GLY 19 H 0.00 0.08 0.08 -0.55 8.43 8.05 2dadA6 GLY 19 HA2 -0.09 0.01 0.31 -0.51 4.01 3.72 2dadA6 GLY 19 HA3 -0.00 0.00 0.40 -0.51 4.01 3.90 2dadA6 HIS 20 H -0.10 0.06 0.16 -0.55 8.41 7.98 2dadA6 HIS 20 HA -0.03 0.04 0.43 -0.75 4.63 4.31 2dadA6 HIS 20 HB2 -0.06 -0.03 0.16 -0.04 3.26 3.29 2dadA6 HIS 20 HB3 -0.23 0.07 0.00 -0.04 3.20 3.00 2dadA6 HIS 20 HD2 -0.06 0.03 0.03 -0.04 6.97 6.93 2dadA6 HIS 20 HE1 -0.00 0.01 0.02 -0.04 7.75 7.73 2dadA6 SER 21 H 0.04 0.14 0.22 -0.55 8.46 8.31 2dadA6 SER 21 HA -0.01 0.27 1.11 -0.75 4.49 5.10 2dadA6 SER 21 HB2 0.19 0.00 -0.05 -0.04 3.95 4.05 2dadA6 SER 21 HB3 0.36 0.12 -0.15 -0.04 3.93 4.21 2dadA6 GLN 22 H -0.22 0.86 0.25 -0.55 8.47 8.81 2dadA6 GLN 22 HA -0.39 0.10 0.87 -0.75 4.36 4.19 2dadA6 GLN 22 HB2 -0.03 0.00 0.02 -0.04 2.15 2.11 2dadA6 GLN 22 HB3 -0.35 0.00 -0.02 -0.04 2.02 1.60 2dadA6 GLN 22 HG2 -0.33 0.08 0.01 -0.04 2.40 2.12 2dadA6 GLN 22 HG3 -0.64 -0.06 -0.49 -0.04 2.39 1.15 2dadA6 GLN 22 HE21 -0.73 -0.01 -0.08 -0.04 6.97 6.11 2dadA6 GLN 22 HE22 -0.28 0.01 0.01 -0.04 7.69 7.39 2dadA6 SER 23 H -0.61 0.17 0.18 -0.55 8.46 7.65 2dadA6 SER 23 HA -0.45 0.24 1.22 -0.75 4.49 4.74 2dadA6 SER 23 HB2 -0.37 0.08 -0.03 -0.04 3.95 3.59 2dadA6 SER 23 HB3 -1.35 -0.05 0.00 -0.04 3.93 2.50 2dadA6 PHE 24 H -0.14 0.75 0.34 -0.55 8.34 8.73 2dadA6 PHE 24 HA -0.03 0.10 1.00 -0.75 4.62 4.94 2dadA6 PHE 24 HB2 -0.04 -0.03 0.07 -0.04 3.15 3.11 2dadA6 PHE 24 HB3 0.16 0.12 -0.01 -0.04 3.06 3.30 2dadA6 PHE 24 HD2 -0.01 0.02 -0.10 -0.04 7.28 7.16 2dadA6 PHE 24 HE2 0.12 0.04 -0.10 -0.04 7.38 7.40 2dadA6 PHE 24 HZ 0.21 -0.09 -0.07 -0.04 7.32 7.33 2dadA6 GLU 25 H 0.11 0.12 0.17 -0.55 8.60 8.45 2dadA6 GLU 25 HA 0.15 0.18 0.80 -0.75 4.29 4.66 2dadA6 GLU 25 HB2 0.07 -0.06 0.16 -0.04 2.09 2.22 2dadA6 GLU 25 HB3 0.07 0.05 0.05 -0.04 1.99 2.13 2dadA6 GLU 25 HG2 0.01 0.10 0.07 -0.04 2.34 2.48 2dadA6 GLU 25 HG3 -0.02 -0.06 -0.05 -0.04 2.34 2.17 2dadA6 GLU 26 H 0.26 -0.03 0.07 -0.55 8.60 8.35 2dadA6 GLU 26 HA 0.23 0.25 0.86 -0.75 4.29 4.88 2dadA6 GLU 26 HB2 0.14 -0.02 0.14 -0.04 2.09 2.31 2dadA6 GLU 26 HB3 0.14 0.02 0.03 -0.04 1.99 2.13 2dadA6 GLU 26 HG2 0.21 0.08 -0.21 -0.04 2.34 2.37 2dadA6 GLU 26 HG3 0.13 0.02 -0.00 -0.04 2.34 2.45 2dadA6 THR 27 H 0.14 0.12 0.13 -0.55 8.28 8.13 2dadA6 THR 27 HA 0.18 -0.05 0.31 -0.75 4.39 4.08 2dadA6 THR 27 HB 0.10 -0.02 0.12 -0.04 4.32 4.47 2dadA6 THR 27 HG23 0.14 0.03 0.02 -0.04 1.22 1.37 2dadA6 THR 28 H 0.24 0.19 0.16 -0.55 8.28 8.31 2dadA6 THR 28 HA 0.12 0.17 0.96 -0.75 4.39 4.90 2dadA6 THR 28 HB -0.16 -0.08 0.02 -0.04 4.32 4.06 2dadA6 THR 28 HG23 -0.15 -0.01 -0.11 -0.04 1.22 0.91 2dadA6 SER 29 H 0.01 0.11 0.25 -0.55 8.46 8.28 2dadA6 SER 29 HA -0.48 0.16 1.03 -0.75 4.49 4.45 2dadA6 SER 29 HB2 -0.29 -0.06 0.12 -0.04 3.95 3.67 2dadA6 SER 29 HB3 -0.07 0.05 0.00 -0.04 3.93 3.88 2dadA6 GLN 30 H -0.03 -0.02 0.25 -0.55 8.47 8.12 2dadA6 GLN 30 HA -0.06 0.35 0.98 -0.75 4.36 4.88 2dadA6 GLN 30 HB2 -0.01 0.04 0.09 -0.04 2.15 2.22 2dadA6 GLN 30 HB3 -0.04 -0.03 -0.09 -0.04 2.02 1.81 2dadA6 GLN 30 HG2 0.04 0.01 -0.21 -0.04 2.40 2.21 2dadA6 GLN 30 HG3 0.02 0.01 -0.03 -0.04 2.39 2.34 2dadA6 GLN 30 HE21 0.08 0.05 0.19 -0.04 6.97 7.24 2dadA6 GLN 30 HE22 0.06 0.00 0.14 -0.04 7.69 7.85 2dadA6 ILE 31 H -0.00 0.18 0.20 -0.55 8.25 8.08 2dadA6 ILE 31 HA 0.14 0.13 0.72 -0.75 4.18 4.41 2dadA6 ILE 31 HB -0.02 -0.03 0.01 -0.04 1.89 1.81 2dadA6 ILE 31 HG12 -0.05 0.07 -0.41 -0.04 1.49 1.05 2dadA6 ILE 31 HG13 -0.09 0.25 -0.46 -0.04 1.21 0.87 2dadA6 ILE 31 HG23 0.11 -0.06 -0.13 -0.04 0.93 0.80 2dadA6 ILE 31 HD13 -0.20 -0.03 -0.37 -0.04 0.88 0.24 2dadA6 ASP 32 H 0.37 0.20 0.09 -0.55 8.40 8.50 2dadA6 ASP 32 HA 0.11 0.02 0.38 -0.75 4.63 4.38 2dadA6 ASP 32 HB2 0.18 0.02 0.16 -0.04 2.71 3.04 2dadA6 ASP 32 HB3 0.04 0.04 0.04 -0.04 2.70 2.77 2dadA6 ASP 33 H 0.07 0.15 0.29 -0.55 8.40 8.36 2dadA6 ASP 33 HA 0.04 0.02 0.34 -0.75 4.63 4.27 2dadA6 ASP 33 HB2 0.03 -0.07 -0.16 -0.04 2.71 2.47 2dadA6 ASP 33 HB3 0.06 0.13 0.11 -0.04 2.70 2.95 2dadA6 SER 34 H 0.07 0.56 -0.35 -0.55 8.46 8.18 2dadA6 SER 34 HA -0.02 0.03 0.13 -0.75 4.49 3.88 2dadA6 SER 34 HB2 -0.04 0.03 0.07 -0.04 3.95 3.97 2dadA6 SER 34 HB3 -0.01 -0.07 -0.06 -0.04 3.93 3.75 2dadA6 PHE 35 H 0.23 0.24 -0.73 -0.55 8.34 7.53 2dadA6 PHE 35 HA -0.02 -0.03 0.36 -0.75 4.62 4.17 2dadA6 PHE 35 HB2 -0.02 -0.08 0.04 -0.04 3.15 3.05 2dadA6 PHE 35 HB3 -0.02 0.24 0.08 -0.04 3.06 3.32 2dadA6 PHE 35 HD2 0.05 0.03 -0.09 -0.04 7.28 7.22 2dadA6 PHE 35 HE2 0.17 -0.09 -0.15 -0.04 7.38 7.27 2dadA6 PHE 35 HZ 0.12 -0.03 -0.14 -0.04 7.32 7.23 2dadA6 SER 36 H -0.01 0.04 0.22 -0.55 8.46 8.17 2dadA6 SER 36 HA -0.33 0.01 0.34 -0.75 4.49 3.75 2dadA6 SER 36 HB2 -0.03 -0.02 0.03 -0.04 3.95 3.89 2dadA6 SER 36 HB3 -0.16 -0.01 0.03 -0.04 3.93 3.76 2dadA6 THR 37 H -0.44 0.23 0.15 -0.55 8.28 7.68 2dadA6 THR 37 HA 0.03 0.17 0.60 -0.75 4.39 4.43 2dadA6 THR 37 HB -0.67 -0.08 0.01 -0.04 4.32 3.54 2dadA6 THR 37 HG23 0.27 -0.10 -0.22 -0.04 1.22 1.14 2dadA6 LYS 38 H 0.06 0.48 0.04 -0.55 8.42 8.45 2dadA6 LYS 38 HA -0.04 0.08 0.74 -0.75 4.32 4.35 2dadA6 LYS 38 HB2 0.02 0.12 -0.11 -0.04 1.87 1.86 2dadA6 LYS 38 HB3 -0.01 -0.12 -0.01 -0.04 1.79 1.60 2dadA6 LYS 38 HG2 -0.05 -0.03 0.01 -0.04 1.46 1.36 2dadA6 LYS 38 HG3 -0.01 0.14 0.03 -0.04 1.46 1.57 2dadA6 LYS 38 HD2 -0.02 -0.00 0.03 -0.04 1.69 1.66 2dadA6 LYS 38 HD3 -0.02 0.02 0.08 -0.04 1.68 1.71 2dadA6 LYS 38 HE2 -0.03 -0.02 0.09 -0.04 2.99 2.99 2dadA6 LYS 38 HE3 -0.03 -0.04 0.11 -0.04 2.99 2.99 2dadA6 SER 39 H 0.16 0.37 0.07 -0.55 8.46 8.51 2dadA6 SER 39 HA 0.13 0.18 0.72 -0.75 4.49 4.77 2dadA6 SER 39 HB2 -0.17 0.26 0.21 -0.04 3.95 4.21 2dadA6 SER 39 HB3 -0.19 0.08 -0.02 -0.04 3.93 3.76 2dadA6 CYS 40 H 0.38 0.43 0.29 -0.55 8.50 9.06 2dadA6 CYS 40 HA 0.49 0.27 0.91 -0.75 4.58 5.50 2dadA6 CYS 40 HB2 0.17 -0.07 -0.02 -0.04 2.97 3.01 2dadA6 CYS 40 HB3 0.26 0.02 -0.31 -0.04 2.97 2.90 2dadA6 ARG 41 H 0.25 0.21 0.19 -0.55 8.46 8.55 2dadA6 ARG 41 HA 0.30 0.13 1.01 -0.75 4.34 5.02 2dadA6 ARG 41 HB2 0.54 0.06 -0.13 -0.04 1.90 2.33 2dadA6 ARG 41 HB3 0.20 -0.09 0.14 -0.04 1.80 2.01 2dadA6 ARG 41 HG2 0.08 -0.01 0.08 -0.04 1.67 1.78 2dadA6 ARG 41 HG3 -0.01 -0.02 -0.06 -0.04 1.67 1.54 2dadA6 ARG 41 HD2 0.04 -0.04 -0.22 -0.04 3.22 2.96 2dadA6 ARG 41 HD3 0.03 0.15 -0.33 -0.04 3.22 3.03 2dadA6 VAL 42 H 0.18 0.50 0.29 -0.55 8.24 8.67 2dadA6 VAL 42 HA -0.06 0.19 0.93 -0.75 4.13 4.44 2dadA6 VAL 42 HB 0.23 0.02 0.20 -0.04 2.12 2.53 2dadA6 VAL 42 HG13 0.32 -0.04 -0.29 -0.04 0.97 0.92 2dadA6 VAL 42 HG23 0.24 -0.01 -0.13 -0.04 0.95 1.01 2dadA6 SER 43 H 0.05 0.40 0.13 -0.55 8.46 8.49 2dadA6 SER 43 HA 0.06 -0.03 0.66 -0.75 4.49 4.43 2dadA6 SER 43 HB2 0.01 0.04 -0.33 -0.04 3.95 3.62 2dadA6 SER 43 HB3 0.02 0.02 0.08 -0.04 3.93 4.00 2dadA6 GLY 44 H 0.11 0.05 0.11 -0.55 8.43 8.16 2dadA6 GLY 44 HA2 0.13 -0.04 0.40 -0.51 4.01 3.99 2dadA6 GLY 44 HA3 0.12 0.13 0.61 -0.51 4.01 4.35 2dadA6 GLY 45 H 0.18 -0.06 0.15 -0.55 8.43 8.15 2dadA6 GLY 45 HA2 0.16 -0.10 0.36 -0.51 4.01 3.92 2dadA6 GLY 45 HA3 0.41 0.29 0.78 -0.51 4.01 4.98 2dadA6 SER 46 H 0.08 0.31 0.06 -0.55 8.46 8.36 2dadA6 SER 46 HA 0.26 0.31 0.63 -0.75 4.49 4.93 2dadA6 SER 46 HB2 0.01 0.06 0.04 -0.04 3.95 4.02 2dadA6 SER 46 HB3 0.08 -0.12 0.05 -0.04 3.93 3.89 2dadA6 TRP 47 H 0.27 0.28 0.27 -0.55 7.97 8.24 2dadA6 TRP 47 HA 0.09 0.25 0.87 -0.75 4.62 5.07 2dadA6 TRP 47 HB2 0.05 0.02 -0.00 -0.04 3.23 3.25 2dadA6 TRP 47 HB3 0.02 -0.02 -0.16 -0.04 3.23 3.02 2dadA6 TRP 47 HD1 0.14 0.13 -0.54 -0.04 7.22 6.91 2dadA6 TRP 47 HE1 -0.07 0.03 -0.32 -0.04 10.20 9.80 2dadA6 TRP 47 HE3 0.07 -0.07 -0.22 -0.04 7.59 7.33 2dadA6 TRP 47 HZ2 -0.33 0.18 -0.37 -0.04 7.44 6.89 2dadA6 TRP 47 HZ3 0.11 -0.05 -0.26 -0.04 7.13 6.90 2dadA6 TRP 47 HH2 0.08 0.01 -0.63 -0.04 7.19 6.60 2dadA6 VAL 48 H 0.03 0.52 0.19 -0.55 8.24 8.42 2dadA6 VAL 48 HA -0.15 0.19 0.61 -0.75 4.13 4.03 2dadA6 VAL 48 HB -0.06 -0.01 0.01 -0.04 2.12 2.02 2dadA6 VAL 48 HG13 -0.53 -0.00 -0.28 -0.04 0.97 0.12 2dadA6 VAL 48 HG23 -0.04 -0.01 -0.13 -0.04 0.95 0.73 2dadA6 VAL 49 H -0.30 0.60 0.18 -0.55 8.24 8.16 2dadA6 VAL 49 HA -0.20 0.26 1.02 -0.75 4.13 4.46 2dadA6 VAL 49 HB -1.03 -0.05 -0.09 -0.04 2.12 0.91 2dadA6 VAL 49 HG13 -0.59 0.02 -0.18 -0.04 0.97 0.17 2dadA6 VAL 49 HG23 -0.54 0.00 0.14 -0.04 0.95 0.51 2dadA6 TYR 50 H 0.19 0.64 0.27 -0.55 8.29 8.84 2dadA6 TYR 50 HA 0.17 0.39 1.08 -0.75 4.56 5.44 2dadA6 TYR 50 HB2 0.07 -0.04 0.15 -0.04 3.06 3.20 2dadA6 TYR 50 HB3 0.09 0.20 -0.12 -0.04 2.98 3.11 2dadA6 TYR 50 HD2 0.12 0.14 -0.32 -0.04 7.15 7.05 2dadA6 TYR 50 HE2 0.09 0.00 -0.28 -0.04 6.85 6.62 2dadA6 ASP 51 H 0.27 0.35 0.19 -0.55 8.40 8.66 2dadA6 ASP 51 HA 0.15 0.16 0.62 -0.75 4.63 4.80 2dadA6 ASP 51 HB2 0.14 -0.05 0.11 -0.04 2.71 2.86 2dadA6 ASP 51 HB3 0.07 0.07 0.22 -0.04 2.70 3.02 2dadA6 GLY 52 H 0.17 0.05 -0.79 -0.55 8.43 7.30 2dadA6 GLY 52 HA2 0.03 0.16 0.92 -0.51 4.01 4.61 2dadA6 GLY 52 HA3 0.05 0.16 0.14 -0.51 4.01 3.85 2dadA6 GLU 53 H -0.02 0.14 0.11 -0.55 8.60 8.28 2dadA6 GLU 53 HA -0.13 0.16 0.48 -0.75 4.29 4.05 2dadA6 GLU 53 HB2 -0.05 -0.00 0.08 -0.04 2.09 2.07 2dadA6 GLU 53 HB3 -0.08 0.02 0.05 -0.04 1.99 1.93 2dadA6 GLU 53 HG2 -0.05 0.04 0.06 -0.04 2.34 2.35 2dadA6 GLU 53 HG3 -0.03 -0.01 0.08 -0.04 2.34 2.34 2dadA6 ASN 54 H -0.34 0.28 0.22 -0.55 8.53 8.14 2dadA6 ASN 54 HA -0.47 0.02 0.33 -0.75 4.76 3.88 2dadA6 ASN 54 HB2 -0.07 0.19 0.16 -0.04 2.88 3.12 2dadA6 ASN 54 HB3 -0.04 -0.01 0.13 -0.04 2.79 2.83 2dadA6 ASN 54 HD21 -0.05 -0.01 -0.06 -0.04 7.03 6.86 2dadA6 ASN 54 HD22 -0.06 0.02 -0.01 -0.04 7.74 7.65 2dadA6 PHE 55 H -0.61 0.13 -0.09 -0.55 8.34 7.21 2dadA6 PHE 55 HA -0.52 0.02 0.21 -0.75 4.62 3.57 2dadA6 PHE 55 HB2 -0.35 0.14 0.10 -0.04 3.15 3.00 2dadA6 PHE 55 HB3 -1.10 -0.04 0.02 -0.04 3.06 1.91 2dadA6 PHE 55 HD2 -0.32 0.09 -0.26 -0.04 7.28 6.74 2dadA6 PHE 55 HE2 -0.04 0.22 0.01 -0.04 7.38 7.53 2dadA6 PHE 55 HZ -0.03 -0.05 -0.14 -0.04 7.32 7.06 2dadA6 THR 56 H -0.05 0.16 -0.63 -0.55 8.28 7.21 2dadA6 THR 56 HA 0.01 0.21 0.73 -0.75 4.39 4.59 2dadA6 THR 56 HB 0.01 -0.10 0.02 -0.04 4.32 4.21 2dadA6 THR 56 HG23 -0.02 -0.01 -0.21 -0.04 1.22 0.95 2dadA6 GLY 57 H 0.04 0.14 0.08 -0.55 8.43 8.14 2dadA6 GLY 57 HA2 0.05 0.02 0.29 -0.51 4.01 3.85 2dadA6 GLY 57 HA3 0.08 0.07 0.62 -0.51 4.01 4.26 2dadA6 ASN 58 H 0.13 0.10 0.15 -0.55 8.53 8.36 2dadA6 ASN 58 HA -0.04 0.17 0.80 -0.75 4.76 4.94 2dadA6 ASN 58 HB2 0.23 -0.02 0.04 -0.04 2.88 3.08 2dadA6 ASN 58 HB3 -0.24 0.07 0.04 -0.04 2.79 2.62 2dadA6 ASN 58 HD21 0.22 0.02 -0.00 -0.04 7.03 7.23 2dadA6 ASN 58 HD22 0.09 0.01 -0.02 -0.04 7.74 7.78 2dadA6 GLN 59 H -0.27 0.18 0.14 -0.55 8.47 7.97 2dadA6 GLN 59 HA -0.19 0.26 0.84 -0.75 4.36 4.51 2dadA6 GLN 59 HB2 -0.31 -0.05 -0.15 -0.04 2.15 1.60 2dadA6 GLN 59 HB3 0.29 0.07 -0.24 -0.04 2.02 2.09 2dadA6 GLN 59 HG2 -0.17 -0.01 -0.11 -0.04 2.40 2.07 2dadA6 GLN 59 HG3 0.00 0.00 -0.11 -0.04 2.39 2.25 2dadA6 GLN 59 HE21 0.01 0.03 -0.01 -0.04 6.97 6.96 2dadA6 GLN 59 HE22 0.09 0.03 -0.08 -0.04 7.69 7.69 2dadA6 TYR 60 H -0.17 0.33 0.09 -0.55 8.29 7.99 2dadA6 TYR 60 HA -0.10 0.12 0.91 -0.75 4.56 4.73 2dadA6 TYR 60 HB2 -0.18 -0.01 0.17 -0.04 3.06 3.00 2dadA6 TYR 60 HB3 -0.09 0.11 0.06 -0.04 2.98 3.02 2dadA6 TYR 60 HD2 -0.06 0.21 -0.06 -0.04 7.15 7.20 2dadA6 TYR 60 HE2 0.02 -0.01 -0.13 -0.04 6.85 6.69 2dadA6 VAL 61 H -0.05 0.11 0.08 -0.55 8.24 7.84 2dadA6 VAL 61 HA -0.04 0.11 0.41 -0.75 4.13 3.85 2dadA6 VAL 61 HB 0.01 -0.07 0.00 -0.04 2.12 2.02 2dadA6 VAL 61 HG13 -0.05 0.00 -0.06 -0.04 0.97 0.83 2dadA6 VAL 61 HG23 0.01 0.00 -0.10 -0.04 0.95 0.82 2dadA6 LEU 62 H 0.08 -0.00 0.16 -0.55 8.37 8.06 2dadA6 LEU 62 HA 0.02 0.15 0.80 -0.75 4.35 4.56 2dadA6 LEU 62 HB2 0.13 -0.08 0.15 -0.04 1.64 1.79 2dadA6 LEU 62 HB3 -0.03 0.04 0.04 -0.04 1.64 1.64 2dadA6 LEU 62 HG -0.11 0.11 -0.51 -0.04 1.64 1.08 2dadA6 LEU 62 HD13 -0.17 -0.04 -0.11 -0.04 0.93 0.57 2dadA6 LEU 62 HD23 -0.42 0.05 0.04 -0.04 0.89 0.51 2dadA6 GLU 63 H 0.25 0.18 0.09 -0.55 8.60 8.58 2dadA6 GLU 63 HA 0.15 0.04 0.52 -0.75 4.29 4.25 2dadA6 GLU 63 HB2 0.18 0.06 0.01 -0.04 2.09 2.30 2dadA6 GLU 63 HB3 0.10 -0.02 0.10 -0.04 1.99 2.13 2dadA6 GLU 63 HG2 0.08 -0.03 0.04 -0.04 2.34 2.39 2dadA6 GLU 63 HG3 0.11 -0.02 -0.00 -0.04 2.34 2.39 2dadA6 GLU 64 H 0.10 0.05 0.10 -0.55 8.60 8.31 2dadA6 GLU 64 HA 0.11 0.09 0.35 -0.75 4.29 4.08 2dadA6 GLU 64 HB2 0.09 -0.08 0.12 -0.04 2.09 2.18 2dadA6 GLU 64 HB3 0.03 0.01 0.17 -0.04 1.99 2.15 2dadA6 GLU 64 HG2 0.05 0.15 -0.04 -0.04 2.34 2.47 2dadA6 GLU 64 HG3 0.05 -0.14 0.08 -0.04 2.34 2.29 2dadA6 GLY 65 H 0.00 0.34 0.37 -0.55 8.43 8.60 2dadA6 GLY 65 HA2 -0.33 0.00 0.37 -0.51 4.01 3.55 2dadA6 GLY 65 HA3 -0.32 0.10 0.41 -0.51 4.01 3.68 2dadA6 HIS 66 H -0.75 0.14 0.16 -0.55 8.41 7.41 2dadA6 HIS 66 HA 0.05 0.14 0.93 -0.75 4.63 5.00 2dadA6 HIS 66 HB2 0.12 0.02 -0.01 -0.04 3.26 3.35 2dadA6 HIS 66 HB3 -0.16 0.03 0.07 -0.04 3.20 3.09 2dadA6 HIS 66 HD2 -0.12 0.03 0.02 -0.04 6.97 6.85 2dadA6 HIS 66 HE1 -0.03 0.01 0.07 -0.04 7.75 7.75 2dadA6 TYR 67 H 0.43 0.51 0.30 -0.55 8.29 8.99 2dadA6 TYR 67 HA 0.16 0.14 0.86 -0.75 4.56 4.97 2dadA6 TYR 67 HB2 0.19 -0.05 0.25 -0.04 3.06 3.40 2dadA6 TYR 67 HB3 0.11 0.11 0.09 -0.04 2.98 3.25 2dadA6 TYR 67 HD2 0.11 -0.05 -0.16 -0.04 7.15 7.01 2dadA6 TYR 67 HE2 0.08 0.14 -0.11 -0.04 6.85 6.92 2dadA6 PRO 68 HA -0.94 0.03 0.48 -0.51 4.44 3.50 2dadA6 PRO 68 HB2 -0.16 -0.01 0.02 -0.04 2.28 2.09 2dadA6 PRO 68 HB3 -0.17 0.06 0.10 -0.04 2.02 1.97 2dadA6 PRO 68 HG2 -0.00 -0.06 0.14 -0.04 2.03 2.06 2dadA6 PRO 68 HG3 0.00 0.08 0.11 -0.04 2.03 2.18 2dadA6 PRO 68 HD2 0.13 0.07 0.35 -0.04 3.68 4.19 2dadA6 PRO 68 HD3 0.15 0.41 0.19 -0.04 3.65 4.36 2dadA6 CYS 69 H 0.03 0.16 -0.00 -0.55 8.50 8.14 2dadA6 CYS 69 HA -0.04 0.24 0.77 -0.75 4.58 4.80 2dadA6 CYS 69 HB2 -0.01 -0.06 0.17 -0.04 2.97 3.03 2dadA6 CYS 69 HB3 -0.04 0.07 -0.10 -0.04 2.97 2.85 2dadA6 LEU 70 H 0.00 0.10 0.19 -0.55 8.37 8.12 2dadA6 LEU 70 HA 0.03 0.16 0.53 -0.75 4.35 4.32 2dadA6 LEU 70 HB2 -0.01 -0.14 0.15 -0.04 1.64 1.59 2dadA6 LEU 70 HB3 -0.02 0.24 -0.12 -0.04 1.64 1.70 2dadA6 LEU 70 HG -0.00 0.24 0.22 -0.04 1.64 2.06 2dadA6 LEU 70 HD13 -0.07 0.02 0.13 -0.04 0.93 0.97 2dadA6 LEU 70 HD23 0.04 0.03 0.03 -0.04 0.89 0.94 2dadA6 SER 71 H 0.01 0.03 -0.02 -0.55 8.46 7.94 2dadA6 SER 71 HA 0.02 0.20 0.28 -0.75 4.49 4.23 2dadA6 SER 71 HB2 0.01 -0.00 0.11 -0.04 3.95 4.03 2dadA6 SER 71 HB3 0.03 -0.09 0.05 -0.04 3.93 3.88 2dadA6 ALA 72 H 0.07 0.01 -0.27 -0.55 8.40 7.66 2dadA6 ALA 72 HA 0.11 0.04 0.32 -0.75 4.34 4.05 2dadA6 ALA 72 HB3 0.21 -0.01 0.05 -0.04 1.41 1.62 2dadA6 MET 73 H 0.08 0.19 -0.47 -0.55 8.47 7.72 2dadA6 MET 73 HA -0.18 0.01 0.53 -0.75 4.52 4.13 2dadA6 MET 73 HB2 -0.07 0.11 0.19 -0.04 2.15 2.34 2dadA6 MET 73 HB3 -0.27 -0.03 0.09 -0.04 2.03 1.78 2dadA6 MET 73 HG2 -1.03 -0.05 0.01 -0.04 2.63 1.52 2dadA6 MET 73 HG3 -0.03 -0.07 0.05 -0.04 2.56 2.47 2dadA6 MET 73 HE3 0.08 -0.01 -0.13 -0.04 2.10 2.00 2dadA6 GLY 74 H 0.02 0.52 -0.12 -0.55 8.43 8.31 2dadA6 GLY 74 HA2 0.04 0.00 0.34 -0.51 4.01 3.88 2dadA6 GLY 74 HA3 0.04 0.12 0.84 -0.51 4.01 4.50 2dadA6 CYS 75 H -0.06 0.09 -0.37 -0.55 8.50 7.62 2dadA6 CYS 75 HA -0.24 0.04 0.32 -0.75 4.58 3.95 2dadA6 CYS 75 HB2 -0.06 -0.04 0.04 -0.04 2.97 2.88 2dadA6 CYS 75 HB3 -0.14 0.04 -0.00 -0.04 2.97 2.82 2dadA6 PRO 76 HA -0.02 0.13 0.39 -0.51 4.44 4.43 2dadA6 PRO 76 HB2 -0.02 0.05 -0.14 -0.04 2.28 2.13 2dadA6 PRO 76 HB3 -0.00 0.03 0.06 -0.04 2.02 2.07 2dadA6 PRO 76 HG2 -0.06 -0.02 -0.12 -0.04 2.03 1.79 2dadA6 PRO 76 HG3 -0.01 0.04 -0.00 -0.04 2.03 2.02 2dadA6 PRO 76 HD2 -0.26 0.03 0.15 -0.04 3.68 3.57 2dadA6 PRO 76 HD3 -0.07 0.18 0.14 -0.04 3.65 3.86 2dadA6 PRO 77 HA -0.03 0.02 0.44 -0.51 4.44 4.36 2dadA6 PRO 77 HB2 -0.02 0.04 0.20 -0.04 2.28 2.46 2dadA6 PRO 77 HB3 -0.02 -0.01 0.14 -0.04 2.02 2.09 2dadA6 PRO 77 HG2 -0.01 0.05 0.13 -0.04 2.03 2.15 2dadA6 PRO 77 HG3 -0.01 0.03 0.11 -0.04 2.03 2.12 2dadA6 PRO 77 HD2 -0.01 0.10 0.15 -0.04 3.68 3.88 2dadA6 PRO 77 HD3 -0.01 0.15 0.17 -0.04 3.65 3.92 2dadA6 GLY 78 H -0.07 0.30 0.32 -0.55 8.43 8.44 2dadA6 GLY 78 HA2 -0.07 -0.00 0.25 -0.51 4.01 3.68 2dadA6 GLY 78 HA3 -0.04 0.18 0.85 -0.51 4.01 4.49 2dadA6 ALA 79 H -0.13 0.11 0.19 -0.55 8.40 8.02 2dadA6 ALA 79 HA -0.10 0.16 0.91 -0.75 4.34 4.56 2dadA6 ALA 79 HB3 -0.11 0.02 0.01 -0.04 1.41 1.29 2dadA6 THR 80 H -0.11 0.21 0.11 -0.55 8.28 7.94 2dadA6 THR 80 HA -0.48 0.08 0.93 -0.75 4.39 4.17 2dadA6 THR 80 HB -0.10 -0.01 0.12 -0.04 4.32 4.28 2dadA6 THR 80 HG23 -0.17 0.04 -0.20 -0.04 1.22 0.85 2dadA6 PHE 81 H -0.82 0.16 -0.01 -0.55 8.34 7.12 2dadA6 PHE 81 HA -0.04 0.02 0.16 -0.75 4.62 4.01 2dadA6 PHE 81 HB2 -0.16 0.02 -0.17 -0.04 3.15 2.80 2dadA6 PHE 81 HB3 -0.05 -0.00 -0.14 -0.04 3.06 2.82 2dadA6 PHE 81 HD2 -0.10 -0.03 -0.27 -0.04 7.28 6.84 2dadA6 PHE 81 HE2 -0.12 -0.02 -0.17 -0.04 7.38 7.02 2dadA6 PHE 81 HZ -0.10 0.01 -0.11 -0.04 7.32 7.08 2dadA6 LYS 82 H 0.14 0.65 0.30 -0.55 8.42 8.95 2dadA6 LYS 82 HA -0.02 0.07 0.84 -0.75 4.32 4.47 2dadA6 LYS 82 HB2 0.01 0.13 -0.34 -0.04 1.87 1.64 2dadA6 LYS 82 HB3 -0.03 -0.11 -0.11 -0.04 1.79 1.49 2dadA6 LYS 82 HG2 -0.01 0.05 -0.34 -0.04 1.46 1.12 2dadA6 LYS 82 HG3 0.03 0.11 -0.45 -0.04 1.46 1.11 2dadA6 LYS 82 HD2 -0.00 -0.21 -0.12 -0.04 1.69 1.31 2dadA6 LYS 82 HD3 -0.02 -0.10 -0.06 -0.04 1.68 1.46 2dadA6 LYS 82 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.86 2dadA6 LYS 82 HE3 -0.00 0.23 0.04 -0.04 2.99 3.23 2dadA6 SER 83 H 0.11 0.37 0.29 -0.55 8.46 8.68 2dadA6 SER 83 HA -0.07 0.03 0.39 -0.75 4.49 4.10 2dadA6 SER 83 HB2 -0.48 0.22 0.27 -0.04 3.95 3.92 2dadA6 SER 83 HB3 -0.38 0.17 0.09 -0.04 3.93 3.76 2dadA6 LEU 84 H 0.15 0.56 0.20 -0.55 8.37 8.74 2dadA6 LEU 84 HA 0.29 0.42 1.04 -0.75 4.35 5.34 2dadA6 LEU 84 HB2 0.30 -0.11 -0.01 -0.04 1.64 1.78 2dadA6 LEU 84 HB3 0.47 0.01 -0.01 -0.04 1.64 2.07 2dadA6 LEU 84 HG -0.17 -0.11 -0.47 -0.04 1.64 0.85 2dadA6 LEU 84 HD13 -0.64 0.01 -0.16 -0.04 0.93 0.10 2dadA6 LEU 84 HD23 -0.03 0.05 -0.25 -0.04 0.89 0.62 2dadA6 ARG 85 H 0.27 0.29 0.11 -0.55 8.46 8.58 2dadA6 ARG 85 HA -0.00 0.05 0.73 -0.75 4.34 4.36 2dadA6 ARG 85 HB2 0.25 0.07 -0.27 -0.04 1.90 1.91 2dadA6 ARG 85 HB3 0.08 -0.10 0.08 -0.04 1.80 1.82 2dadA6 ARG 85 HG2 -0.19 0.05 -0.22 -0.04 1.67 1.27 2dadA6 ARG 85 HG3 -0.24 0.02 0.02 -0.04 1.67 1.44 2dadA6 ARG 85 HD2 -0.27 0.02 -0.09 -0.04 3.22 2.83 2dadA6 ARG 85 HD3 -0.07 -0.04 -0.10 -0.04 3.22 2.96 2dadA6 PHE 86 H -0.36 0.09 -0.01 -0.55 8.34 7.51 2dadA6 PHE 86 HA -2.05 0.14 0.51 -0.75 4.62 2.47 2dadA6 PHE 86 HB2 -2.03 0.07 -0.11 -0.04 3.15 1.03 2dadA6 PHE 86 HB3 -0.58 -0.11 0.08 -0.04 3.06 2.41 2dadA6 PHE 86 HD2 -0.52 0.02 -0.11 -0.04 7.28 6.63 2dadA6 PHE 86 HE2 -0.01 0.06 -0.08 -0.04 7.38 7.31 2dadA6 PHE 86 HZ 0.01 -0.06 -0.35 -0.04 7.32 6.88 2dadA6 ILE 87 H -0.49 0.73 0.28 -0.55 8.25 8.23 2dadA6 ILE 87 HA -0.45 0.05 0.65 -0.75 4.18 3.68 2dadA6 ILE 87 HB -0.14 -0.15 0.12 -0.04 1.89 1.68 2dadA6 ILE 87 HG12 -0.16 -0.01 -0.15 -0.04 1.49 1.13 2dadA6 ILE 87 HG13 -0.21 0.17 -0.08 -0.04 1.21 1.05 2dadA6 ILE 87 HG23 -0.15 0.02 -0.13 -0.04 0.93 0.63 2dadA6 ILE 87 HD13 -0.05 -0.05 -0.20 -0.04 0.88 0.54 2dadA6 SER 88 H -0.71 0.18 0.12 -0.55 8.46 7.50 2dadA6 SER 88 HA -0.51 0.03 0.36 -0.75 4.49 3.61 2dadA6 SER 88 HB2 -0.52 0.00 0.11 -0.04 3.95 3.50 2dadA6 SER 88 HB3 -0.28 -0.03 0.19 -0.04 3.93 3.76 2dadA6 GLY 89 H 0.03 0.10 0.28 -0.55 8.43 8.28 2dadA6 GLY 89 HA2 0.03 -0.05 0.46 -0.51 4.01 3.95 2dadA6 GLY 89 HA3 -0.02 0.16 0.64 -0.51 4.01 4.28 2dadA6 PRO 90 HA 0.03 0.02 0.44 -0.51 4.44 4.41 2dadA6 PRO 90 HB2 0.03 0.05 0.06 -0.04 2.28 2.38 2dadA6 PRO 90 HB3 0.05 -0.04 0.14 -0.04 2.02 2.13 2dadA6 PRO 90 HG2 0.02 0.07 -0.01 -0.04 2.03 2.06 2dadA6 PRO 90 HG3 0.04 0.03 0.08 -0.04 2.03 2.14 2dadA6 PRO 90 HD2 0.02 0.16 0.22 -0.04 3.68 4.05 2dadA6 PRO 90 HD3 0.05 0.04 0.23 -0.04 3.65 3.94 2dadA6 SER 91 H 0.02 0.16 0.16 -0.55 8.46 8.25 2dadA6 SER 91 HA -0.01 0.20 0.78 -0.75 4.49 4.71 2dadA6 SER 91 HB2 -0.02 0.12 -0.18 -0.04 3.95 3.83 2dadA6 SER 91 HB3 -0.00 -0.05 0.00 -0.04 3.93 3.83 2dadA6 SER 92 H -0.00 0.26 0.03 -0.55 8.46 8.20 2dadA6 SER 92 HA 0.01 0.12 0.86 -0.75 4.49 4.73 2dadA6 SER 92 HB2 0.01 0.04 -0.12 -0.04 3.95 3.84 2dadA6 SER 92 HB3 0.00 0.03 0.10 -0.04 3.93 4.02 2dadA6 GLY 93 H 0.00 0.18 -0.03 -0.55 8.43 8.03 2dadA6 GLY 93 HA2 -0.00 0.14 0.30 -0.51 4.01 3.94 2dadA6 GLY 93 HA3 -0.00 0.06 0.17 -0.51 4.01 3.73