============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 10 1.000 6.471 1.792 0.790 -99.200 -91.000 PHE 27 1.000 -4.848 2.103 -3.935 -99.200 -91.000 TRP 44 1.040 -0.652 -4.001 -0.932 -99.200 -91.000 TRP6 44 1.020 -0.322 -1.736 -1.505 -99.200 -91.000 PHE 45 1.000 -2.147 -6.596 7.098 -99.200 -91.000 TRP 49 1.040 -8.172 -5.866 14.631 -99.200 -91.000 TRP6 49 1.020 -6.146 -5.434 15.761 -99.200 -91.000 HIS 59 0.900 -15.547 -9.264 -6.437 -99.200 -91.000 PHE 66 1.000 15.256 -6.295 -8.441 -99.200 -91.000 HIS 69 0.900 16.346 -2.263 -15.360 -99.200 -91.000 TYR 73 0.840 13.045 -6.131 -4.775 -99.200 -91.000 PHE 75 1.000 7.299 -4.858 -3.358 -99.200 -91.000 PHE 86 1.000 -13.480 -3.565 -2.448 -99.200 -91.000 TYR 90 0.840 -7.667 0.305 1.312 -99.200 -91.000 TYR 96 0.840 15.966 -4.877 2.102 -99.200 -91.000 PHE 100 1.000 7.946 -2.503 9.826 -99.200 -91.000 PHE 105 1.000 -3.136 2.852 1.180 -99.200 -91.000 HIS 110 0.900 -16.377 10.227 -4.886 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2davA8 GLY 1 HA2 0.01 -0.12 0.21 -0.51 4.01 3.60 2davA8 GLY 1 HA3 0.01 -0.01 0.11 -0.51 4.01 3.61 2davA8 SER 2 H 0.01 0.04 0.10 -0.55 8.46 8.07 2davA8 SER 2 HA 0.01 0.23 0.93 -0.75 4.49 4.91 2davA8 SER 2 HB2 0.01 0.03 0.02 -0.04 3.95 3.97 2davA8 SER 2 HB3 0.01 -0.07 0.16 -0.04 3.93 3.99 2davA8 SER 3 H 0.01 0.13 0.21 -0.55 8.46 8.26 2davA8 SER 3 HA 0.01 0.19 0.71 -0.75 4.49 4.64 2davA8 SER 3 HB2 0.01 0.03 0.03 -0.04 3.95 3.98 2davA8 SER 3 HB3 0.01 0.07 -0.18 -0.04 3.93 3.79 2davA8 GLY 4 H 0.01 0.21 0.13 -0.55 8.43 8.23 2davA8 GLY 4 HA2 0.02 0.11 1.00 -0.51 4.01 4.63 2davA8 GLY 4 HA3 0.01 0.05 0.33 -0.51 4.01 3.89 2davA8 SER 5 H 0.02 0.10 0.12 -0.55 8.46 8.16 2davA8 SER 5 HA 0.02 0.06 0.29 -0.75 4.49 4.11 2davA8 SER 5 HB2 0.03 -0.01 0.03 -0.04 3.95 3.95 2davA8 SER 5 HB3 0.03 0.00 0.08 -0.04 3.93 4.01 2davA8 SER 6 H 0.03 0.14 0.07 -0.55 8.46 8.16 2davA8 SER 6 HA 0.02 0.19 0.93 -0.75 4.49 4.87 2davA8 SER 6 HB2 0.02 0.01 0.10 -0.04 3.95 4.03 2davA8 SER 6 HB3 0.02 0.04 0.03 -0.04 3.93 3.98 2davA8 GLY 7 H 0.02 0.19 -0.16 -0.55 8.43 7.93 2davA8 GLY 7 HA2 0.02 -0.03 0.33 -0.51 4.01 3.82 2davA8 GLY 7 HA3 0.03 0.24 0.75 -0.51 4.01 4.51 2davA8 ILE 8 H 0.02 0.14 0.04 -0.55 8.25 7.90 2davA8 ILE 8 HA 0.03 0.02 0.47 -0.75 4.18 3.95 2davA8 ILE 8 HB 0.03 0.07 -0.01 -0.04 1.89 1.94 2davA8 ILE 8 HG12 0.03 0.06 -0.02 -0.04 1.49 1.52 2davA8 ILE 8 HG13 0.02 -0.03 -0.07 -0.04 1.21 1.09 2davA8 ILE 8 HG23 0.06 -0.00 -0.19 -0.04 0.93 0.75 2davA8 ILE 8 HD13 0.02 -0.00 0.02 -0.04 0.88 0.88 2davA8 LEU 9 H 0.05 0.13 0.10 -0.55 8.37 8.11 2davA8 LEU 9 HA 0.05 0.10 0.34 -0.75 4.35 4.09 2davA8 LEU 9 HB2 0.08 0.02 0.02 -0.04 1.64 1.72 2davA8 LEU 9 HB3 0.06 -0.06 0.04 -0.04 1.64 1.63 2davA8 LEU 9 HG 0.10 0.01 -0.36 -0.04 1.64 1.35 2davA8 LEU 9 HD13 0.05 0.01 -0.00 -0.04 0.93 0.95 2davA8 LEU 9 HD23 0.10 -0.00 -0.37 -0.04 0.89 0.58 2davA8 PHE 10 H 0.16 0.03 -0.15 -0.55 8.34 7.83 2davA8 PHE 10 HA -0.02 0.06 0.56 -0.75 4.62 4.47 2davA8 PHE 10 HB2 -0.07 -0.07 0.05 -0.04 3.15 3.02 2davA8 PHE 10 HB3 -0.04 0.01 0.05 -0.04 3.06 3.04 2davA8 PHE 10 HD2 -0.03 -0.09 -0.04 -0.04 7.28 7.08 2davA8 PHE 10 HE2 0.00 -0.09 -0.02 -0.04 7.38 7.24 2davA8 PHE 10 HZ -0.08 -0.07 -0.07 -0.04 7.32 7.06 2davA8 ILE 11 H -0.10 0.20 0.27 -0.55 8.25 8.07 2davA8 ILE 11 HA -0.05 0.04 0.23 -0.75 4.18 3.64 2davA8 ILE 11 HB -0.18 -0.12 -0.11 -0.04 1.89 1.43 2davA8 ILE 11 HG12 -0.04 0.04 0.01 -0.04 1.49 1.46 2davA8 ILE 11 HG13 -0.07 -0.00 0.08 -0.04 1.21 1.17 2davA8 ILE 11 HG23 -0.08 -0.01 -0.15 -0.04 0.93 0.65 2davA8 ILE 11 HD13 -0.06 -0.01 -0.19 -0.04 0.88 0.58 2davA8 GLU 12 H -0.32 0.10 -0.02 -0.55 8.60 7.81 2davA8 GLU 12 HA -0.08 0.19 0.79 -0.75 4.29 4.43 2davA8 GLU 12 HB2 -0.13 -0.02 0.01 -0.04 2.09 1.90 2davA8 GLU 12 HB3 -0.17 -0.18 -0.07 -0.04 1.99 1.53 2davA8 GLU 12 HG2 -0.05 -0.03 -0.10 -0.04 2.34 2.11 2davA8 GLU 12 HG3 -0.04 -0.03 0.05 -0.04 2.34 2.28 2davA8 LYS 13 H 0.00 0.16 0.13 -0.55 8.42 8.16 2davA8 LYS 13 HA 0.32 0.22 0.88 -0.75 4.32 4.99 2davA8 LYS 13 HB2 0.10 -0.05 0.01 -0.04 1.87 1.90 2davA8 LYS 13 HB3 0.19 0.02 -0.05 -0.04 1.79 1.90 2davA8 LYS 13 HG2 0.35 0.03 -0.20 -0.04 1.46 1.60 2davA8 LYS 13 HG3 0.12 -0.01 -0.55 -0.04 1.46 0.97 2davA8 LYS 13 HD2 0.07 -0.02 -0.04 -0.04 1.69 1.66 2davA8 LYS 13 HD3 0.09 -0.03 -0.06 -0.04 1.68 1.64 2davA8 LYS 13 HE2 0.09 0.15 -0.08 -0.04 2.99 3.11 2davA8 LYS 13 HE3 0.06 -0.05 -0.04 -0.04 2.99 2.91 2davA8 PRO 14 HA 0.04 0.03 0.52 -0.51 4.44 4.53 2davA8 PRO 14 HB2 -0.43 -0.12 0.07 -0.04 2.28 1.76 2davA8 PRO 14 HB3 0.14 0.20 0.11 -0.04 2.02 2.43 2davA8 PRO 14 HG2 -0.17 -0.02 0.09 -0.04 2.03 1.88 2davA8 PRO 14 HG3 0.15 0.03 0.01 -0.04 2.03 2.19 2davA8 PRO 14 HD2 0.33 0.09 0.18 -0.04 3.68 4.24 2davA8 PRO 14 HD3 0.34 0.19 0.18 -0.04 3.65 4.32 2davA8 GLN 15 H 0.04 0.21 0.26 -0.55 8.47 8.42 2davA8 GLN 15 HA 0.10 0.10 0.53 -0.75 4.36 4.34 2davA8 GLN 15 HB2 0.04 0.01 0.21 -0.04 2.15 2.38 2davA8 GLN 15 HB3 0.06 -0.01 0.24 -0.04 2.02 2.27 2davA8 GLN 15 HG2 0.04 0.13 0.10 -0.04 2.40 2.63 2davA8 GLN 15 HG3 0.04 -0.03 0.08 -0.04 2.39 2.44 2davA8 GLN 15 HE21 0.07 0.13 -0.28 -0.04 6.97 6.85 2davA8 GLN 15 HE22 0.08 -0.01 -0.14 -0.04 7.69 7.58 2davA8 GLY 16 H -0.11 0.22 -0.92 -0.55 8.43 7.08 2davA8 GLY 16 HA2 0.28 -0.05 0.17 -0.51 4.01 3.91 2davA8 GLY 16 HA3 0.32 0.06 0.29 -0.51 4.01 4.17 2davA8 GLY 17 H 0.24 0.28 0.32 -0.55 8.43 8.72 2davA8 GLY 17 HA2 0.06 0.12 0.41 -0.51 4.01 4.09 2davA8 GLY 17 HA3 0.02 0.02 0.46 -0.51 4.01 4.00 2davA8 THR 18 H -0.05 0.23 0.13 -0.55 8.28 8.05 2davA8 THR 18 HA -0.01 0.24 0.98 -0.75 4.39 4.84 2davA8 THR 18 HB -0.20 -0.01 0.06 -0.04 4.32 4.13 2davA8 THR 18 HG23 -0.36 -0.03 -0.29 -0.04 1.22 0.51 2davA8 VAL 19 H -0.02 0.60 0.22 -0.55 8.24 8.49 2davA8 VAL 19 HA -0.09 0.15 0.94 -0.75 4.13 4.37 2davA8 VAL 19 HB -0.08 -0.05 -0.14 -0.04 2.12 1.81 2davA8 VAL 19 HG13 0.00 0.04 -0.11 -0.04 0.97 0.85 2davA8 VAL 19 HG23 -0.08 0.01 -0.22 -0.04 0.95 0.62 2davA8 LYS 20 H -0.06 0.11 0.11 -0.55 8.42 8.03 2davA8 LYS 20 HA 0.02 0.10 0.55 -0.75 4.32 4.23 2davA8 LYS 20 HB2 -0.03 0.01 0.07 -0.04 1.87 1.88 2davA8 LYS 20 HB3 -0.03 -0.04 -0.00 -0.04 1.79 1.68 2davA8 LYS 20 HG2 0.00 0.02 -0.03 -0.04 1.46 1.41 2davA8 LYS 20 HG3 0.01 -0.05 0.03 -0.04 1.46 1.41 2davA8 LYS 20 HD2 0.06 0.22 -1.01 -0.04 1.69 0.92 2davA8 LYS 20 HD3 0.09 -0.05 -0.24 -0.04 1.68 1.44 2davA8 LYS 20 HE2 0.11 -0.05 -0.13 -0.04 2.99 2.88 2davA8 LYS 20 HE3 0.01 -0.05 -0.06 -0.04 2.99 2.84 2davA8 VAL 21 H 0.02 0.56 0.30 -0.55 8.24 8.56 2davA8 VAL 21 HA -0.05 0.44 0.49 -0.75 4.13 4.26 2davA8 VAL 21 HB 0.00 -0.34 0.31 -0.04 2.12 2.05 2davA8 VAL 21 HG13 -0.02 -0.00 -0.06 -0.04 0.97 0.84 2davA8 VAL 21 HG23 0.02 0.06 -0.10 -0.04 0.95 0.88 2davA8 GLY 22 H -0.10 0.44 0.01 -0.55 8.43 8.23 2davA8 GLY 22 HA2 -0.06 -0.03 0.34 -0.51 4.01 3.75 2davA8 GLY 22 HA3 -0.03 0.12 0.65 -0.51 4.01 4.24 2davA8 GLU 23 H -0.06 0.34 -0.62 -0.55 8.60 7.72 2davA8 GLU 23 HA -0.04 0.11 0.49 -0.75 4.29 4.09 2davA8 GLU 23 HB2 -0.05 0.22 0.04 -0.04 2.09 2.26 2davA8 GLU 23 HB3 -0.06 -0.03 0.12 -0.04 1.99 1.98 2davA8 GLU 23 HG2 -0.04 -0.04 0.03 -0.04 2.34 2.25 2davA8 GLU 23 HG3 -0.04 0.02 0.06 -0.04 2.34 2.34 2davA8 ASP 24 H -0.06 0.18 0.20 -0.55 8.40 8.17 2davA8 ASP 24 HA -0.07 0.46 1.12 -0.75 4.63 5.39 2davA8 ASP 24 HB2 -0.05 -0.04 0.11 -0.04 2.71 2.68 2davA8 ASP 24 HB3 -0.05 0.01 -0.06 -0.04 2.70 2.55 2davA8 ILE 25 H -0.09 0.42 0.29 -0.55 8.25 8.32 2davA8 ILE 25 HA -0.19 0.20 0.93 -0.75 4.18 4.37 2davA8 ILE 25 HB -0.18 0.01 -0.12 -0.04 1.89 1.55 2davA8 ILE 25 HG12 -0.98 0.02 -0.32 -0.04 1.49 0.17 2davA8 ILE 25 HG13 -0.41 -0.03 0.08 -0.04 1.21 0.80 2davA8 ILE 25 HG23 -0.12 0.01 -0.08 -0.04 0.93 0.70 2davA8 ILE 25 HD13 -0.39 -0.01 -0.22 -0.04 0.88 0.22 2davA8 THR 26 H -0.35 0.24 0.15 -0.55 8.28 7.76 2davA8 THR 26 HA -0.24 0.45 0.93 -0.75 4.39 4.78 2davA8 THR 26 HB -0.14 -0.00 -0.06 -0.04 4.32 4.08 2davA8 THR 26 HG23 -0.06 0.00 -0.20 -0.04 1.22 0.93 2davA8 PHE 27 H -0.05 0.30 0.22 -0.55 8.34 8.25 2davA8 PHE 27 HA -0.09 0.19 0.90 -0.75 4.62 4.86 2davA8 PHE 27 HB2 -0.34 -0.03 0.03 -0.04 3.15 2.77 2davA8 PHE 27 HB3 -0.13 0.04 0.01 -0.04 3.06 2.95 2davA8 PHE 27 HD2 -0.30 0.08 -0.05 -0.04 7.28 6.97 2davA8 PHE 27 HE2 -0.11 -0.04 -0.19 -0.04 7.38 6.99 2davA8 PHE 27 HZ -0.16 0.01 -0.17 -0.04 7.32 6.96 2davA8 ILE 28 H 0.11 0.14 0.14 -0.55 8.25 8.09 2davA8 ILE 28 HA 0.13 0.19 0.81 -0.75 4.18 4.55 2davA8 ILE 28 HB 0.03 -0.01 0.01 -0.04 1.89 1.88 2davA8 ILE 28 HG12 -0.01 -0.02 -0.21 -0.04 1.49 1.21 2davA8 ILE 28 HG13 -0.01 0.02 -0.09 -0.04 1.21 1.09 2davA8 ILE 28 HG23 -0.01 -0.02 -0.19 -0.04 0.93 0.67 2davA8 ILE 28 HD13 0.01 0.02 -0.18 -0.04 0.88 0.69 2davA8 ALA 29 H 0.11 0.20 0.03 -0.55 8.40 8.20 2davA8 ALA 29 HA -0.07 0.06 0.46 -0.75 4.34 4.03 2davA8 ALA 29 HB3 0.41 0.01 -0.09 -0.04 1.41 1.69 2davA8 LYS 30 H -0.38 0.17 0.08 -0.55 8.42 7.74 2davA8 LYS 30 HA -0.25 0.35 1.13 -0.75 4.32 4.80 2davA8 LYS 30 HB2 -0.20 -0.12 0.09 -0.04 1.87 1.61 2davA8 LYS 30 HB3 -0.17 0.04 -0.02 -0.04 1.79 1.61 2davA8 LYS 30 HG2 -0.13 0.09 -0.07 -0.04 1.46 1.31 2davA8 LYS 30 HG3 -0.13 -0.06 -0.16 -0.04 1.46 1.07 2davA8 LYS 30 HD2 -0.10 0.00 -0.07 -0.04 1.69 1.48 2davA8 LYS 30 HD3 -0.09 0.02 -0.10 -0.04 1.68 1.47 2davA8 LYS 30 HE2 -0.07 -0.05 -0.17 -0.04 2.99 2.66 2davA8 LYS 30 HE3 -0.09 -0.03 -0.11 -0.04 2.99 2.72 2davA8 VAL 31 H -0.17 0.71 0.33 -0.55 8.24 8.56 2davA8 VAL 31 HA -0.13 0.09 1.02 -0.75 4.13 4.35 2davA8 VAL 31 HB 0.04 -0.07 0.01 -0.04 2.12 2.06 2davA8 VAL 31 HG13 -0.03 0.01 -0.09 -0.04 0.97 0.82 2davA8 VAL 31 HG23 0.23 0.05 -0.29 -0.04 0.95 0.90 2davA8 LYS 32 H -0.04 0.42 0.32 -0.55 8.42 8.56 2davA8 LYS 32 HA -0.00 0.07 0.69 -0.75 4.32 4.32 2davA8 LYS 32 HB2 -0.01 0.04 0.21 -0.04 1.87 2.07 2davA8 LYS 32 HB3 -0.00 -0.04 0.15 -0.04 1.79 1.85 2davA8 LYS 32 HG2 0.03 -0.03 -0.02 -0.04 1.46 1.40 2davA8 LYS 32 HG3 0.03 0.11 -0.00 -0.04 1.46 1.55 2davA8 LYS 32 HD2 -0.01 -0.06 0.05 -0.04 1.69 1.63 2davA8 LYS 32 HD3 0.00 -0.02 0.02 -0.04 1.68 1.63 2davA8 LYS 32 HE2 0.03 -0.01 0.03 -0.04 2.99 3.00 2davA8 LYS 32 HE3 0.01 0.15 0.07 -0.04 2.99 3.18 2davA8 ALA 33 H 0.07 0.38 0.42 -0.55 8.40 8.72 2davA8 ALA 33 HA -0.06 0.04 0.93 -0.75 4.34 4.49 2davA8 ALA 33 HB3 0.33 -0.03 -0.01 -0.04 1.41 1.66 2davA8 GLU 34 H 0.30 -0.01 0.19 -0.55 8.60 8.54 2davA8 GLU 34 HA 0.12 0.28 0.97 -0.75 4.29 4.91 2davA8 GLU 34 HB2 0.16 -0.09 0.10 -0.04 2.09 2.23 2davA8 GLU 34 HB3 0.10 0.01 0.05 -0.04 1.99 2.11 2davA8 GLU 34 HG2 0.10 0.13 -0.14 -0.04 2.34 2.39 2davA8 GLU 34 HG3 0.18 -0.06 -0.32 -0.04 2.34 2.09 2davA8 ASP 35 H 0.24 0.01 0.20 -0.55 8.40 8.30 2davA8 ASP 35 HA 0.08 0.16 0.88 -0.75 4.63 5.01 2davA8 ASP 35 HB2 0.06 0.02 0.13 -0.04 2.71 2.89 2davA8 ASP 35 HB3 0.07 -0.05 0.18 -0.04 2.70 2.86 2davA8 LEU 36 H 0.07 0.20 0.16 -0.55 8.37 8.26 2davA8 LEU 36 HA -0.04 0.11 0.30 -0.75 4.35 3.96 2davA8 LEU 36 HB2 0.02 -0.07 0.11 -0.04 1.64 1.66 2davA8 LEU 36 HB3 -0.02 0.03 -0.00 -0.04 1.64 1.61 2davA8 LEU 36 HG 0.08 0.03 0.11 -0.04 1.64 1.81 2davA8 LEU 36 HD13 0.07 -0.00 0.02 -0.04 0.93 0.98 2davA8 LEU 36 HD23 0.21 0.02 -0.04 -0.04 0.89 1.04 2davA8 LEU 37 H 0.02 0.00 -0.12 -0.55 8.37 7.73 2davA8 LEU 37 HA 0.00 0.07 0.32 -0.75 4.35 3.99 2davA8 LEU 37 HB2 0.01 -0.05 0.01 -0.04 1.64 1.57 2davA8 LEU 37 HB3 0.01 0.04 0.02 -0.04 1.64 1.66 2davA8 LEU 37 HG 0.02 -0.09 0.07 -0.04 1.64 1.60 2davA8 LEU 37 HD13 0.01 0.01 0.02 -0.04 0.93 0.92 2davA8 LEU 37 HD23 0.01 0.02 0.01 -0.04 0.89 0.88 2davA8 ARG 38 H 0.05 -0.06 -0.42 -0.55 8.46 7.47 2davA8 ARG 38 HA 0.02 0.03 0.52 -0.75 4.34 4.15 2davA8 ARG 38 HB2 0.10 0.02 0.18 -0.04 1.90 2.16 2davA8 ARG 38 HB3 -0.01 -0.03 0.01 -0.04 1.80 1.72 2davA8 ARG 38 HG2 -0.01 -0.08 -0.01 -0.04 1.67 1.53 2davA8 ARG 38 HG3 -0.08 -0.05 0.05 -0.04 1.67 1.55 2davA8 ARG 38 HD2 -0.08 -0.00 -0.00 -0.04 3.22 3.09 2davA8 ARG 38 HD3 -0.10 0.01 0.01 -0.04 3.22 3.10 2davA8 LYS 39 H 0.02 0.14 0.17 -0.55 8.42 8.20 2davA8 LYS 39 HA -0.23 0.20 0.94 -0.75 4.32 4.49 2davA8 LYS 39 HB2 0.03 0.07 -0.08 -0.04 1.87 1.85 2davA8 LYS 39 HB3 0.00 -0.05 0.14 -0.04 1.79 1.83 2davA8 LYS 39 HG2 -0.04 0.17 -0.26 -0.04 1.46 1.29 2davA8 LYS 39 HG3 -0.05 -0.04 -0.01 -0.04 1.46 1.32 2davA8 LYS 39 HD2 0.05 -0.04 -0.02 -0.04 1.69 1.64 2davA8 LYS 39 HD3 0.13 -0.03 -0.05 -0.04 1.68 1.69 2davA8 LYS 39 HE2 0.20 0.00 -0.05 -0.04 2.99 3.10 2davA8 LYS 39 HE3 0.06 0.03 -0.03 -0.04 2.99 3.01 2davA8 PRO 40 HA 0.08 0.09 0.50 -0.51 4.44 4.60 2davA8 PRO 40 HB2 0.01 0.03 -0.03 -0.04 2.28 2.25 2davA8 PRO 40 HB3 0.04 0.03 0.15 -0.04 2.02 2.20 2davA8 PRO 40 HG2 -0.14 -0.02 -0.03 -0.04 2.03 1.81 2davA8 PRO 40 HG3 -0.39 0.05 -0.01 -0.04 2.03 1.63 2davA8 PRO 40 HD2 -1.20 0.09 0.20 -0.04 3.68 2.73 2davA8 PRO 40 HD3 -0.26 0.14 0.07 -0.04 3.65 3.57 2davA8 THR 41 H -0.02 0.24 0.27 -0.55 8.28 8.23 2davA8 THR 41 HA -0.22 0.19 0.96 -0.75 4.39 4.57 2davA8 THR 41 HB -0.04 -0.07 0.07 -0.04 4.32 4.25 2davA8 THR 41 HG23 -0.07 0.00 -0.06 -0.04 1.22 1.05 2davA8 ILE 42 H -0.37 0.20 0.17 -0.55 8.25 7.70 2davA8 ILE 42 HA -0.26 0.38 1.12 -0.75 4.18 4.67 2davA8 ILE 42 HB -0.61 0.01 -0.11 -0.04 1.89 1.14 2davA8 ILE 42 HG12 -0.85 -0.07 -0.32 -0.04 1.49 0.20 2davA8 ILE 42 HG13 -0.53 0.03 -0.08 -0.04 1.21 0.59 2davA8 ILE 42 HG23 -0.48 -0.01 0.06 -0.04 0.93 0.45 2davA8 ILE 42 HD13 -0.15 -0.00 -0.14 -0.04 0.88 0.55 2davA8 LYS 43 H -0.24 0.61 0.29 -0.55 8.42 8.53 2davA8 LYS 43 HA -0.12 0.12 0.98 -0.75 4.32 4.54 2davA8 LYS 43 HB2 -0.05 0.02 -0.12 -0.04 1.87 1.68 2davA8 LYS 43 HB3 0.05 -0.00 0.13 -0.04 1.79 1.92 2davA8 LYS 43 HG2 -0.20 -0.00 -0.07 -0.04 1.46 1.14 2davA8 LYS 43 HG3 -0.73 0.04 -0.14 -0.04 1.46 0.59 2davA8 LYS 43 HD2 -0.17 -0.08 0.02 -0.04 1.69 1.42 2davA8 LYS 43 HD3 -0.09 0.07 0.08 -0.04 1.68 1.70 2davA8 LYS 43 HE2 0.03 0.00 -0.06 -0.04 2.99 2.92 2davA8 LYS 43 HE3 0.06 -0.01 -0.03 -0.04 2.99 2.97 2davA8 TRP 44 H 0.16 0.13 0.14 -0.55 7.97 7.85 2davA8 TRP 44 HA 0.01 0.28 0.86 -0.75 4.62 5.01 2davA8 TRP 44 HB2 -0.03 -0.11 0.08 -0.04 3.23 3.12 2davA8 TRP 44 HB3 0.11 0.06 0.04 -0.04 3.23 3.40 2davA8 TRP 44 HD1 -0.02 -0.01 0.01 -0.04 7.22 7.15 2davA8 TRP 44 HE1 0.08 0.10 -0.12 -0.04 10.20 10.22 2davA8 TRP 44 HE3 0.33 0.02 -0.07 -0.04 7.59 7.82 2davA8 TRP 44 HZ2 0.20 0.09 -0.46 -0.04 7.44 7.23 2davA8 TRP 44 HZ3 -0.32 -0.00 -0.11 -0.04 7.13 6.65 2davA8 TRP 44 HH2 0.09 0.06 -0.31 -0.04 7.19 6.99 2davA8 PHE 45 H 0.22 0.80 0.50 -0.55 8.34 9.30 2davA8 PHE 45 HA 0.00 -0.02 1.06 -0.75 4.62 4.91 2davA8 PHE 45 HB2 -0.05 -0.00 0.01 -0.04 3.15 3.07 2davA8 PHE 45 HB3 -0.08 0.13 -0.03 -0.04 3.06 3.04 2davA8 PHE 45 HD2 -0.01 0.16 -0.17 -0.04 7.28 7.22 2davA8 PHE 45 HE2 0.02 -0.02 -0.10 -0.04 7.38 7.25 2davA8 PHE 45 HZ 0.03 -0.01 -0.08 -0.04 7.32 7.22 2davA8 LYS 46 H 0.04 0.72 0.25 -0.55 8.42 8.89 2davA8 LYS 46 HA -0.38 0.30 0.92 -0.75 4.32 4.42 2davA8 LYS 46 HB2 -0.56 -0.09 -0.27 -0.04 1.87 0.91 2davA8 LYS 46 HB3 -0.34 -0.05 -0.14 -0.04 1.79 1.22 2davA8 LYS 46 HG2 -0.63 -0.06 -0.04 -0.04 1.46 0.70 2davA8 LYS 46 HG3 -2.49 -0.01 -0.15 -0.04 1.46 -1.23 2davA8 LYS 46 HD2 -0.56 -0.00 -0.13 -0.04 1.69 0.96 2davA8 LYS 46 HD3 -0.36 -0.04 -0.14 -0.04 1.68 1.09 2davA8 LYS 46 HE2 -0.19 -0.18 -0.21 -0.04 2.99 2.38 2davA8 LYS 46 HE3 0.06 0.23 -0.42 -0.04 2.99 2.82 2davA8 GLY 47 H -0.26 0.33 0.21 -0.55 8.43 8.16 2davA8 GLY 47 HA2 -0.15 0.02 0.41 -0.51 4.01 3.78 2davA8 GLY 47 HA3 -0.14 -0.09 0.48 -0.51 4.01 3.75 2davA8 LYS 48 H -0.17 -0.02 0.26 -0.55 8.42 7.95 2davA8 LYS 48 HA -0.54 0.25 0.88 -0.75 4.32 4.16 2davA8 LYS 48 HB2 -0.27 -0.00 0.07 -0.04 1.87 1.62 2davA8 LYS 48 HB3 -0.43 -0.09 0.16 -0.04 1.79 1.39 2davA8 LYS 48 HG2 -2.28 0.01 -0.10 -0.04 1.46 -0.95 2davA8 LYS 48 HG3 -0.74 0.05 0.04 -0.04 1.46 0.77 2davA8 LYS 48 HD2 0.09 -0.03 0.01 -0.04 1.69 1.71 2davA8 LYS 48 HD3 0.15 0.01 -0.02 -0.04 1.68 1.79 2davA8 LYS 48 HE2 -0.14 0.02 -0.01 -0.04 2.99 2.83 2davA8 LYS 48 HE3 -0.15 -0.01 -0.01 -0.04 2.99 2.77 2davA8 TRP 49 H -0.07 0.00 0.18 -0.55 7.97 7.54 2davA8 TRP 49 HA -0.10 0.27 0.81 -0.75 4.62 4.86 2davA8 TRP 49 HB2 -0.03 -0.02 0.06 -0.04 3.23 3.20 2davA8 TRP 49 HB3 -0.05 0.03 0.14 -0.04 3.23 3.30 2davA8 TRP 49 HD1 -0.03 -0.02 -0.01 -0.04 7.22 7.12 2davA8 TRP 49 HE1 -0.04 0.01 -0.04 -0.04 10.20 10.10 2davA8 TRP 49 HE3 -0.12 0.00 -0.00 -0.04 7.59 7.43 2davA8 TRP 49 HZ2 -0.04 -0.01 -0.03 -0.04 7.44 7.32 2davA8 TRP 49 HZ3 -0.09 -0.01 -0.02 -0.04 7.13 6.97 2davA8 TRP 49 HH2 -0.05 -0.00 -0.02 -0.04 7.19 7.07 2davA8 MET 50 H 0.01 0.17 0.06 -0.55 8.47 8.16 2davA8 MET 50 HA 0.10 0.07 0.59 -0.75 4.52 4.52 2davA8 MET 50 HB2 -0.02 -0.10 0.06 -0.04 2.15 2.05 2davA8 MET 50 HB3 -0.06 0.07 -0.03 -0.04 2.03 1.96 2davA8 MET 50 HG2 -0.01 0.02 -0.02 -0.04 2.63 2.58 2davA8 MET 50 HG3 -0.10 0.02 -0.12 -0.04 2.56 2.33 2davA8 MET 50 HE3 -0.18 -0.00 -0.20 -0.04 2.10 1.67 2davA8 ASP 51 H 0.11 0.20 0.18 -0.55 8.40 8.34 2davA8 ASP 51 HA 0.08 0.21 1.01 -0.75 4.63 5.18 2davA8 ASP 51 HB2 0.37 0.13 0.02 -0.04 2.71 3.19 2davA8 ASP 51 HB3 0.10 -0.00 0.20 -0.04 2.70 2.95 2davA8 LEU 52 H -0.12 0.44 0.20 -0.55 8.37 8.35 2davA8 LEU 52 HA -0.05 0.07 0.38 -0.75 4.35 3.99 2davA8 LEU 52 HB2 0.06 0.06 -0.04 -0.04 1.64 1.68 2davA8 LEU 52 HB3 0.02 0.00 -0.05 -0.04 1.64 1.57 2davA8 LEU 52 HG -0.04 -0.01 -0.27 -0.04 1.64 1.28 2davA8 LEU 52 HD13 0.24 -0.01 -0.26 -0.04 0.93 0.87 2davA8 LEU 52 HD23 -0.20 0.00 -0.19 -0.04 0.89 0.47 2davA8 ALA 53 H -0.12 0.23 -0.10 -0.55 8.40 7.87 2davA8 ALA 53 HA 0.02 0.05 0.37 -0.75 4.34 4.03 2davA8 ALA 53 HB3 -0.06 0.04 0.07 -0.04 1.41 1.42 2davA8 SER 54 H -0.01 0.17 -0.55 -0.55 8.46 7.52 2davA8 SER 54 HA 0.02 0.13 0.52 -0.75 4.49 4.41 2davA8 SER 54 HB2 0.02 -0.06 0.07 -0.04 3.95 3.95 2davA8 SER 54 HB3 0.02 0.10 0.09 -0.04 3.93 4.10 2davA8 LYS 55 H -0.00 0.18 -0.15 -0.55 8.42 7.89 2davA8 LYS 55 HA 0.03 0.04 0.45 -0.75 4.32 4.08 2davA8 LYS 55 HB2 -0.00 0.07 0.08 -0.04 1.87 1.97 2davA8 LYS 55 HB3 0.01 -0.08 0.05 -0.04 1.79 1.73 2davA8 LYS 55 HG2 -0.03 0.10 0.08 -0.04 1.46 1.57 2davA8 LYS 55 HG3 -0.11 -0.06 -0.05 -0.04 1.46 1.20 2davA8 LYS 55 HD2 -0.07 -0.03 -0.03 -0.04 1.69 1.53 2davA8 LYS 55 HD3 -0.01 0.04 -0.06 -0.04 1.68 1.62 2davA8 LYS 55 HE2 -0.06 -0.04 -0.09 -0.04 2.99 2.75 2davA8 LYS 55 HE3 -0.05 -0.01 -0.05 -0.04 2.99 2.85 2davA8 ALA 56 H 0.03 0.31 -0.36 -0.55 8.40 7.84 2davA8 ALA 56 HA 0.05 -0.01 0.33 -0.75 4.34 3.96 2davA8 ALA 56 HB3 0.03 -0.04 0.07 -0.04 1.41 1.43 2davA8 GLY 57 H 0.06 0.31 0.31 -0.55 8.43 8.55 2davA8 GLY 57 HA2 0.03 0.08 0.55 -0.51 4.01 4.15 2davA8 GLY 57 HA3 0.03 0.02 0.40 -0.51 4.01 3.95 2davA8 LYS 58 H 0.03 0.04 0.26 -0.55 8.42 8.20 2davA8 LYS 58 HA -0.04 0.26 0.96 -0.75 4.32 4.75 2davA8 LYS 58 HB2 -0.06 -0.00 0.01 -0.04 1.87 1.77 2davA8 LYS 58 HB3 -0.26 -0.01 0.05 -0.04 1.79 1.53 2davA8 LYS 58 HG2 -0.11 0.01 0.07 -0.04 1.46 1.40 2davA8 LYS 58 HG3 -0.06 0.02 0.03 -0.04 1.46 1.41 2davA8 LYS 58 HD2 -0.25 -0.01 -0.05 -0.04 1.69 1.35 2davA8 LYS 58 HD3 -0.10 -0.00 -0.01 -0.04 1.68 1.53 2davA8 LYS 58 HE2 -0.05 0.01 -0.00 -0.04 2.99 2.91 2davA8 LYS 58 HE3 -0.07 -0.01 -0.00 -0.04 2.99 2.87 2davA8 HIS 59 H 0.06 -0.01 0.24 -0.55 8.41 8.16 2davA8 HIS 59 HA 0.04 0.16 0.61 -0.75 4.63 4.69 2davA8 HIS 59 HB2 0.14 -0.03 0.17 -0.04 3.26 3.50 2davA8 HIS 59 HB3 0.17 0.13 0.07 -0.04 3.20 3.52 2davA8 HIS 59 HD2 0.07 0.00 0.07 -0.04 6.97 7.07 2davA8 HIS 59 HE1 0.02 -0.02 0.01 -0.04 7.75 7.72 2davA8 LEU 60 H 0.15 0.02 0.05 -0.55 8.37 8.05 2davA8 LEU 60 HA 0.11 0.05 0.99 -0.75 4.35 4.75 2davA8 LEU 60 HB2 0.25 0.01 -0.12 -0.04 1.64 1.73 2davA8 LEU 60 HB3 0.13 0.00 -0.16 -0.04 1.64 1.57 2davA8 LEU 60 HG 0.05 0.36 -0.02 -0.04 1.64 1.99 2davA8 LEU 60 HD13 0.11 -0.03 -0.17 -0.04 0.93 0.79 2davA8 LEU 60 HD23 0.02 -0.03 -0.36 -0.04 0.89 0.48 2davA8 GLN 61 H 0.03 0.74 0.17 -0.55 8.47 8.86 2davA8 GLN 61 HA 0.03 0.09 0.83 -0.75 4.36 4.55 2davA8 GLN 61 HB2 0.01 -0.07 0.02 -0.04 2.15 2.07 2davA8 GLN 61 HB3 0.02 0.08 -0.01 -0.04 2.02 2.07 2davA8 GLN 61 HG2 0.02 -0.11 -0.98 -0.04 2.40 1.29 2davA8 GLN 61 HG3 0.01 -0.01 -0.21 -0.04 2.39 2.14 2davA8 GLN 61 HE21 0.03 0.12 0.06 -0.04 6.97 7.14 2davA8 GLN 61 HE22 0.02 0.00 0.06 -0.04 7.69 7.73 2davA8 LEU 62 H 0.02 0.15 0.12 -0.55 8.37 8.11 2davA8 LEU 62 HA -0.05 -0.05 0.74 -0.75 4.35 4.24 2davA8 LEU 62 HB2 0.08 0.03 0.05 -0.04 1.64 1.76 2davA8 LEU 62 HB3 0.10 0.12 0.22 -0.04 1.64 2.03 2davA8 LEU 62 HG 0.02 -0.02 0.03 -0.04 1.64 1.62 2davA8 LEU 62 HD13 0.13 0.01 0.03 -0.04 0.93 1.06 2davA8 LEU 62 HD23 -0.22 -0.00 -0.10 -0.04 0.89 0.52 2davA8 LYS 63 H 0.12 0.70 0.33 -0.55 8.42 9.03 2davA8 LYS 63 HA 0.11 0.19 0.85 -0.75 4.32 4.71 2davA8 LYS 63 HB2 0.06 -0.02 -0.23 -0.04 1.87 1.64 2davA8 LYS 63 HB3 0.11 -0.09 -0.05 -0.04 1.79 1.72 2davA8 LYS 63 HG2 0.09 -0.01 0.01 -0.04 1.46 1.51 2davA8 LYS 63 HG3 0.06 0.09 0.07 -0.04 1.46 1.64 2davA8 LYS 63 HD2 0.03 0.02 -0.09 -0.04 1.69 1.60 2davA8 LYS 63 HD3 0.04 -0.04 -0.10 -0.04 1.68 1.53 2davA8 LYS 63 HE2 0.04 0.02 -0.05 -0.04 2.99 2.96 2davA8 LYS 63 HE3 0.03 0.02 -0.04 -0.04 2.99 2.96 2davA8 GLU 64 H 0.15 0.26 0.19 -0.55 8.60 8.65 2davA8 GLU 64 HA 0.42 0.12 0.87 -0.75 4.29 4.95 2davA8 GLU 64 HB2 0.35 0.07 -0.01 -0.04 2.09 2.46 2davA8 GLU 64 HB3 0.22 -0.03 0.01 -0.04 1.99 2.15 2davA8 GLU 64 HG2 0.35 -0.01 -0.44 -0.04 2.34 2.20 2davA8 GLU 64 HG3 0.76 0.01 -0.03 -0.04 2.34 3.04 2davA8 THR 65 H 0.19 0.52 0.30 -0.55 8.28 8.74 2davA8 THR 65 HA 0.14 0.13 0.78 -0.75 4.39 4.70 2davA8 THR 65 HB 0.07 -0.00 -0.16 -0.04 4.32 4.18 2davA8 THR 65 HG23 -0.01 0.05 -0.11 -0.04 1.22 1.11 2davA8 PHE 66 H 0.11 0.22 0.22 -0.55 8.34 8.34 2davA8 PHE 66 HA -0.33 0.16 1.01 -0.75 4.62 4.70 2davA8 PHE 66 HB2 -0.36 0.08 -0.09 -0.04 3.15 2.73 2davA8 PHE 66 HB3 -0.13 -0.00 0.03 -0.04 3.06 2.91 2davA8 PHE 66 HD2 -0.99 0.02 -0.21 -0.04 7.28 6.06 2davA8 PHE 66 HE2 -0.25 0.02 -0.26 -0.04 7.38 6.84 2davA8 PHE 66 HZ -0.12 0.03 -0.13 -0.04 7.32 7.05 2davA8 GLU 67 H -1.09 0.49 0.08 -0.55 8.60 7.54 2davA8 GLU 67 HA -0.44 0.17 0.99 -0.75 4.29 4.25 2davA8 GLU 67 HB2 -0.29 0.28 0.18 -0.04 2.09 2.21 2davA8 GLU 67 HB3 -0.12 -0.17 0.11 -0.04 1.99 1.77 2davA8 GLU 67 HG2 -0.02 -0.01 0.03 -0.04 2.34 2.30 2davA8 GLU 67 HG3 -0.15 0.05 -0.31 -0.04 2.34 1.90 2davA8 ARG 68 H -0.82 0.28 0.06 -0.55 8.46 7.42 2davA8 ARG 68 HA -0.35 0.10 0.41 -0.75 4.34 3.75 2davA8 ARG 68 HB2 -0.14 0.07 -0.00 -0.04 1.90 1.79 2davA8 ARG 68 HB3 0.14 0.05 0.08 -0.04 1.80 2.02 2davA8 ARG 68 HG2 -0.65 -0.14 0.13 -0.04 1.67 0.96 2davA8 ARG 68 HG3 -0.25 0.06 0.01 -0.04 1.67 1.44 2davA8 ARG 68 HD2 0.16 0.03 0.00 -0.04 3.22 3.38 2davA8 ARG 68 HD3 -0.24 -0.01 0.02 -0.04 3.22 2.95 2davA8 HIS 69 H -0.63 0.03 -0.31 -0.55 8.41 6.95 2davA8 HIS 69 HA -0.08 0.09 0.35 -0.75 4.63 4.23 2davA8 HIS 69 HB2 -0.13 0.00 -0.00 -0.04 3.26 3.08 2davA8 HIS 69 HB3 -0.08 0.06 0.04 -0.04 3.20 3.18 2davA8 HIS 69 HD2 -0.06 0.04 0.02 -0.04 6.97 6.92 2davA8 HIS 69 HE1 -0.13 0.06 0.07 -0.04 7.75 7.71 2davA8 SER 70 H -0.09 0.13 -0.26 -0.55 8.46 7.69 2davA8 SER 70 HA -0.02 0.25 0.87 -0.75 4.49 4.85 2davA8 SER 70 HB2 -0.07 -0.05 0.02 -0.04 3.95 3.81 2davA8 SER 70 HB3 -0.04 0.03 0.12 -0.04 3.93 4.00 2davA8 ARG 71 H -0.15 0.06 -0.18 -0.55 8.46 7.64 2davA8 ARG 71 HA 0.13 -0.08 0.23 -0.75 4.34 3.86 2davA8 ARG 71 HB2 0.07 0.19 -0.21 -0.04 1.90 1.90 2davA8 ARG 71 HB3 0.16 -0.02 0.00 -0.04 1.80 1.90 2davA8 ARG 71 HG2 0.17 -0.09 -0.00 -0.04 1.67 1.71 2davA8 ARG 71 HG3 0.06 0.05 -0.12 -0.04 1.67 1.61 2davA8 ARG 71 HD2 0.14 -0.08 -0.13 -0.04 3.22 3.11 2davA8 ARG 71 HD3 0.11 -0.13 0.01 -0.04 3.22 3.17 2davA8 VAL 72 H -0.21 0.23 -0.10 -0.55 8.24 7.61 2davA8 VAL 72 HA 0.08 0.22 1.11 -0.75 4.13 4.79 2davA8 VAL 72 HB -0.10 -0.12 0.01 -0.04 2.12 1.87 2davA8 VAL 72 HG13 -0.08 0.04 -0.15 -0.04 0.97 0.75 2davA8 VAL 72 HG23 -0.03 0.03 -0.11 -0.04 0.95 0.81 2davA8 TYR 73 H 0.20 0.58 0.31 -0.55 8.29 8.83 2davA8 TYR 73 HA 0.00 0.05 0.91 -0.75 4.56 4.77 2davA8 TYR 73 HB2 -0.19 -0.00 0.10 -0.04 3.06 2.93 2davA8 TYR 73 HB3 -0.67 0.04 0.05 -0.04 2.98 2.36 2davA8 TYR 73 HD2 0.15 0.04 -0.08 -0.04 7.15 7.21 2davA8 TYR 73 HE2 -0.06 0.02 -0.07 -0.04 6.85 6.70 2davA8 THR 74 H -0.24 0.79 0.32 -0.55 8.28 8.60 2davA8 THR 74 HA -0.28 0.26 1.03 -0.75 4.39 4.64 2davA8 THR 74 HB -0.08 -0.05 0.04 -0.04 4.32 4.18 2davA8 THR 74 HG23 -0.04 -0.00 -0.23 -0.04 1.22 0.91 2davA8 PHE 75 H -0.16 0.76 0.30 -0.55 8.34 8.69 2davA8 PHE 75 HA 0.20 0.10 1.06 -0.75 4.62 5.23 2davA8 PHE 75 HB2 0.28 -0.03 0.05 -0.04 3.15 3.41 2davA8 PHE 75 HB3 0.32 0.11 0.14 -0.04 3.06 3.58 2davA8 PHE 75 HD2 0.16 -0.00 -0.05 -0.04 7.28 7.35 2davA8 PHE 75 HE2 0.12 0.01 -0.14 -0.04 7.38 7.33 2davA8 PHE 75 HZ -0.15 0.07 -0.13 -0.04 7.32 7.07 2davA8 GLU 76 H 0.33 0.44 0.17 -0.55 8.60 8.99 2davA8 GLU 76 HA 0.28 0.40 1.00 -0.75 4.29 5.21 2davA8 GLU 76 HB2 0.09 -0.07 -0.05 -0.04 2.09 2.02 2davA8 GLU 76 HB3 0.05 0.00 0.05 -0.04 1.99 2.05 2davA8 GLU 76 HG2 0.07 0.01 -0.18 -0.04 2.34 2.20 2davA8 GLU 76 HG3 0.13 -0.09 -0.56 -0.04 2.34 1.77 2davA8 MET 77 H -0.06 0.29 0.19 -0.55 8.47 8.35 2davA8 MET 77 HA -0.26 0.08 0.91 -0.75 4.52 4.50 2davA8 MET 77 HB2 -2.12 0.06 -0.20 -0.04 2.15 -0.15 2davA8 MET 77 HB3 -0.69 -0.07 0.09 -0.04 2.03 1.32 2davA8 MET 77 HG2 -0.44 0.05 -0.13 -0.04 2.63 2.07 2davA8 MET 77 HG3 -1.17 -0.04 -0.11 -0.04 2.56 1.21 2davA8 MET 77 HE3 -0.33 -0.01 -0.13 -0.04 2.10 1.60 2davA8 GLN 78 H -0.07 0.46 0.22 -0.55 8.47 8.53 2davA8 GLN 78 HA -0.06 0.25 0.94 -0.75 4.36 4.73 2davA8 GLN 78 HB2 -0.02 -0.03 0.09 -0.04 2.15 2.15 2davA8 GLN 78 HB3 -0.01 -0.04 0.09 -0.04 2.02 2.02 2davA8 GLN 78 HG2 -0.04 -0.01 -0.12 -0.04 2.40 2.19 2davA8 GLN 78 HG3 -0.05 -0.04 -0.10 -0.04 2.39 2.15 2davA8 GLN 78 HE21 -0.01 -0.01 -0.09 -0.04 6.97 6.81 2davA8 GLN 78 HE22 -0.01 -0.00 -0.08 -0.04 7.69 7.55 2davA8 ILE 79 H -0.03 0.67 0.32 -0.55 8.25 8.65 2davA8 ILE 79 HA 0.11 0.09 1.03 -0.75 4.18 4.66 2davA8 ILE 79 HB 0.08 -0.08 0.15 -0.04 1.89 1.99 2davA8 ILE 79 HG12 0.16 0.05 -0.40 -0.04 1.49 1.26 2davA8 ILE 79 HG13 0.26 0.06 -0.26 -0.04 1.21 1.22 2davA8 ILE 79 HG23 0.23 0.02 -0.26 -0.04 0.93 0.88 2davA8 ILE 79 HD13 0.42 -0.01 -0.15 -0.04 0.88 1.10 2davA8 ILE 80 H 0.07 0.43 0.37 -0.55 8.25 8.57 2davA8 ILE 80 HA -0.02 0.01 0.81 -0.75 4.18 4.23 2davA8 ILE 80 HB 0.04 0.11 0.16 -0.04 1.89 2.16 2davA8 ILE 80 HG12 -0.00 -0.00 -0.09 -0.04 1.49 1.35 2davA8 ILE 80 HG13 0.00 -0.15 -0.22 -0.04 1.21 0.80 2davA8 ILE 80 HG23 -0.01 -0.03 0.00 -0.04 0.93 0.85 2davA8 ILE 80 HD13 0.03 -0.02 -0.39 -0.04 0.88 0.46 2davA8 LYS 81 H -0.05 0.31 0.10 -0.55 8.42 8.22 2davA8 LYS 81 HA -0.07 0.02 0.30 -0.75 4.32 3.82 2davA8 LYS 81 HB2 0.17 0.23 0.24 -0.04 1.87 2.46 2davA8 LYS 81 HB3 0.01 -0.10 0.19 -0.04 1.79 1.85 2davA8 LYS 81 HG2 0.02 0.09 0.02 -0.04 1.46 1.54 2davA8 LYS 81 HG3 0.08 0.03 -0.28 -0.04 1.46 1.25 2davA8 LYS 81 HD2 0.24 -0.03 -0.00 -0.04 1.69 1.85 2davA8 LYS 81 HD3 0.06 -0.03 0.03 -0.04 1.68 1.70 2davA8 LYS 81 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 2davA8 LYS 81 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 2davA8 ALA 82 H -0.19 0.51 -0.10 -0.55 8.40 8.07 2davA8 ALA 82 HA -1.17 0.00 0.23 -0.75 4.34 2.65 2davA8 ALA 82 HB3 -0.15 0.04 -0.07 -0.04 1.41 1.19 2davA8 LYS 83 H -1.72 0.15 0.24 -0.55 8.42 6.54 2davA8 LYS 83 HA -0.12 0.11 0.59 -0.75 4.32 4.15 2davA8 LYS 83 HB2 0.34 -0.06 0.07 -0.04 1.87 2.18 2davA8 LYS 83 HB3 0.06 -0.06 0.16 -0.04 1.79 1.91 2davA8 LYS 83 HG2 -0.10 -0.00 0.05 -0.04 1.46 1.37 2davA8 LYS 83 HG3 -0.34 0.31 0.19 -0.04 1.46 1.57 2davA8 LYS 83 HD2 0.24 -0.06 0.03 -0.04 1.69 1.86 2davA8 LYS 83 HD3 -0.01 -0.02 0.04 -0.04 1.68 1.65 2davA8 LYS 83 HE2 -0.26 -0.03 0.03 -0.04 2.99 2.69 2davA8 LYS 83 HE3 -0.37 0.01 0.05 -0.04 2.99 2.63 2davA8 ASP 84 H 0.04 0.20 0.15 -0.55 8.40 8.24 2davA8 ASP 84 HA 0.09 0.13 0.35 -0.75 4.63 4.45 2davA8 ASP 84 HB2 0.06 0.08 0.12 -0.04 2.71 2.92 2davA8 ASP 84 HB3 0.04 -0.01 0.12 -0.04 2.70 2.81 2davA8 ASN 85 H 0.22 -0.02 -0.62 -0.55 8.53 7.56 2davA8 ASN 85 HA 0.09 0.21 0.55 -0.75 4.76 4.85 2davA8 ASN 85 HB2 0.17 -0.05 -0.02 -0.04 2.88 2.95 2davA8 ASN 85 HB3 0.02 0.03 0.03 -0.04 2.79 2.83 2davA8 ASN 85 HD21 0.04 0.05 -0.05 -0.04 7.03 7.03 2davA8 ASN 85 HD22 0.08 -0.18 -0.11 -0.04 7.74 7.50 2davA8 PHE 86 H 0.48 0.52 -0.44 -0.55 8.34 8.33 2davA8 PHE 86 HA 0.11 0.09 0.47 -0.75 4.62 4.53 2davA8 PHE 86 HB2 0.10 0.23 -0.08 -0.04 3.15 3.36 2davA8 PHE 86 HB3 0.20 -0.04 -0.06 -0.04 3.06 3.12 2davA8 PHE 86 HD2 0.09 -0.07 -0.13 -0.04 7.28 7.13 2davA8 PHE 86 HE2 0.01 0.01 -0.10 -0.04 7.38 7.26 2davA8 PHE 86 HZ -0.04 0.04 -0.07 -0.04 7.32 7.22 2davA8 ALA 87 H 0.21 0.15 -0.49 -0.55 8.40 7.72 2davA8 ALA 87 HA 0.22 0.20 0.46 -0.75 4.34 4.47 2davA8 ALA 87 HB3 0.13 -0.07 0.12 -0.04 1.41 1.56 2davA8 GLY 88 H 0.25 0.37 0.33 -0.55 8.43 8.84 2davA8 GLY 88 HA2 0.06 0.06 0.40 -0.51 4.01 4.02 2davA8 GLY 88 HA3 0.03 -0.01 0.38 -0.51 4.01 3.90 2davA8 ASN 89 H -0.05 0.12 0.20 -0.55 8.53 8.25 2davA8 ASN 89 HA 0.00 0.23 1.14 -0.75 4.76 5.38 2davA8 ASN 89 HB2 -0.04 -0.03 0.08 -0.04 2.88 2.85 2davA8 ASN 89 HB3 -0.10 -0.03 0.23 -0.04 2.79 2.84 2davA8 ASN 89 HD21 -0.04 0.00 0.12 -0.04 7.03 7.08 2davA8 ASN 89 HD22 -0.07 -0.06 -0.03 -0.04 7.74 7.54 2davA8 TYR 90 H -0.14 0.42 0.29 -0.55 8.29 8.31 2davA8 TYR 90 HA -0.28 0.22 1.02 -0.75 4.56 4.76 2davA8 TYR 90 HB2 -2.14 -0.08 0.03 -0.04 3.06 0.83 2davA8 TYR 90 HB3 -0.96 0.00 0.12 -0.04 2.98 2.10 2davA8 TYR 90 HD2 -0.05 -0.03 -0.18 -0.04 7.15 6.85 2davA8 TYR 90 HE2 0.03 0.07 -0.08 -0.04 6.85 6.84 2davA8 ARG 91 H -0.05 0.62 0.42 -0.55 8.46 8.90 2davA8 ARG 91 HA -0.07 0.12 0.86 -0.75 4.34 4.49 2davA8 ARG 91 HB2 -0.09 0.11 -0.22 -0.04 1.90 1.65 2davA8 ARG 91 HB3 0.04 -0.06 -0.07 -0.04 1.80 1.67 2davA8 ARG 91 HG2 -0.05 -0.00 -0.17 -0.04 1.67 1.41 2davA8 ARG 91 HG3 0.01 0.01 -0.38 -0.04 1.67 1.27 2davA8 ARG 91 HD2 -0.07 -0.02 -0.18 -0.04 3.22 2.91 2davA8 ARG 91 HD3 -0.06 -0.01 -0.23 -0.04 3.22 2.89 2davA8 CYS 92 H -0.00 0.64 0.30 -0.55 8.50 8.89 2davA8 CYS 92 HA -0.23 0.16 1.07 -0.75 4.58 4.82 2davA8 CYS 92 HB2 -0.12 -0.02 0.02 -0.04 2.97 2.80 2davA8 CYS 92 HB3 -0.25 0.02 0.27 -0.04 2.97 2.96 2davA8 GLU 93 H -0.21 0.40 0.23 -0.55 8.60 8.49 2davA8 GLU 93 HA -0.14 0.15 1.01 -0.75 4.29 4.55 2davA8 GLU 93 HB2 0.17 0.07 0.16 -0.04 2.09 2.45 2davA8 GLU 93 HB3 0.19 -0.01 -0.04 -0.04 1.99 2.10 2davA8 GLU 93 HG2 0.12 0.00 -0.09 -0.04 2.34 2.34 2davA8 GLU 93 HG3 0.05 0.04 -0.13 -0.04 2.34 2.26 2davA8 VAL 94 H -0.20 0.29 0.12 -0.55 8.24 7.91 2davA8 VAL 94 HA -0.02 0.45 1.08 -0.75 4.13 4.88 2davA8 VAL 94 HB -0.08 -0.00 0.11 -0.04 2.12 2.10 2davA8 VAL 94 HG13 0.12 0.02 -0.20 -0.04 0.97 0.86 2davA8 VAL 94 HG23 -0.13 0.03 -0.30 -0.04 0.95 0.51 2davA8 THR 95 H 0.10 0.28 0.26 -0.55 8.28 8.37 2davA8 THR 95 HA 0.40 0.14 0.98 -0.75 4.39 5.16 2davA8 THR 95 HB 0.07 -0.01 0.04 -0.04 4.32 4.37 2davA8 THR 95 HG23 0.02 0.04 0.02 -0.04 1.22 1.26 2davA8 TYR 96 H 0.22 0.25 0.18 -0.55 8.29 8.39 2davA8 TYR 96 HA 0.02 0.12 0.65 -0.75 4.56 4.60 2davA8 TYR 96 HB2 0.07 0.09 -0.19 -0.04 3.06 2.98 2davA8 TYR 96 HB3 0.07 -0.05 0.11 -0.04 2.98 3.06 2davA8 TYR 96 HD2 0.02 0.04 0.07 -0.04 7.15 7.24 2davA8 TYR 96 HE2 0.01 0.06 -0.04 -0.04 6.85 6.84 2davA8 LYS 97 H -1.32 0.15 0.12 -0.55 8.42 6.82 2davA8 LYS 97 HA -0.23 0.08 0.36 -0.75 4.32 3.77 2davA8 LYS 97 HB2 -0.45 -0.12 0.18 -0.04 1.87 1.43 2davA8 LYS 97 HB3 -0.23 0.07 0.06 -0.04 1.79 1.65 2davA8 LYS 97 HG2 -0.31 0.04 0.08 -0.04 1.46 1.22 2davA8 LYS 97 HG3 -0.97 -0.02 0.14 -0.04 1.46 0.58 2davA8 LYS 97 HD2 -0.41 -0.01 0.10 -0.04 1.69 1.34 2davA8 LYS 97 HD3 -0.50 0.00 0.08 -0.04 1.68 1.22 2davA8 LYS 97 HE2 -0.12 0.04 0.03 -0.04 2.99 2.90 2davA8 LYS 97 HE3 -0.11 0.00 0.05 -0.04 2.99 2.89 2davA8 ASP 98 H -0.08 0.05 -0.08 -0.55 8.40 7.74 2davA8 ASP 98 HA 0.01 0.27 0.82 -0.75 4.63 4.97 2davA8 ASP 98 HB2 0.01 -0.02 0.05 -0.04 2.71 2.71 2davA8 ASP 98 HB3 0.02 0.02 0.19 -0.04 2.70 2.88 2davA8 LYS 99 H 0.14 0.15 -0.32 -0.55 8.42 7.83 2davA8 LYS 99 HA 0.13 0.18 0.86 -0.75 4.32 4.74 2davA8 LYS 99 HB2 0.28 -0.02 0.04 -0.04 1.87 2.13 2davA8 LYS 99 HB3 0.14 0.02 0.01 -0.04 1.79 1.91 2davA8 LYS 99 HG2 0.14 -0.24 -0.68 -0.04 1.46 0.65 2davA8 LYS 99 HG3 0.22 0.03 -0.10 -0.04 1.46 1.57 2davA8 LYS 99 HD2 0.09 0.05 0.04 -0.04 1.69 1.84 2davA8 LYS 99 HD3 0.08 0.01 -0.09 -0.04 1.68 1.64 2davA8 LYS 99 HE2 0.10 -0.06 -0.07 -0.04 2.99 2.93 2davA8 LYS 99 HE3 0.07 0.06 -0.05 -0.04 2.99 3.03 2davA8 PHE 100 H 0.18 0.26 0.12 -0.55 8.34 8.34 2davA8 PHE 100 HA 0.04 0.29 0.94 -0.75 4.62 5.14 2davA8 PHE 100 HB2 0.02 -0.04 0.03 -0.04 3.15 3.12 2davA8 PHE 100 HB3 0.01 -0.01 0.03 -0.04 3.06 3.06 2davA8 PHE 100 HD2 -0.01 0.02 -0.19 -0.04 7.28 7.05 2davA8 PHE 100 HE2 -0.04 -0.03 -0.13 -0.04 7.38 7.15 2davA8 PHE 100 HZ -0.05 0.01 -0.09 -0.04 7.32 7.15 2davA8 ASP 101 H -0.45 0.47 0.24 -0.55 8.40 8.12 2davA8 ASP 101 HA -0.53 0.14 0.84 -0.75 4.63 4.32 2davA8 ASP 101 HB2 -0.11 -0.07 -0.16 -0.04 2.71 2.33 2davA8 ASP 101 HB3 -0.16 -0.03 0.05 -0.04 2.70 2.52 2davA8 SER 102 H -0.43 0.19 0.21 -0.55 8.46 7.88 2davA8 SER 102 HA -0.44 0.29 1.17 -0.75 4.49 4.76 2davA8 SER 102 HB2 -0.15 0.13 0.10 -0.04 3.95 3.99 2davA8 SER 102 HB3 -0.31 -0.11 0.03 -0.04 3.93 3.50 2davA8 CYS 103 H -0.27 0.43 0.36 -0.55 8.50 8.47 2davA8 CYS 103 HA -0.06 0.16 0.96 -0.75 4.58 4.89 2davA8 CYS 103 HB2 0.04 0.06 0.03 -0.04 2.97 3.05 2davA8 CYS 103 HB3 -0.09 0.01 -0.14 -0.04 2.97 2.70 2davA8 SER 104 H 0.02 0.20 0.21 -0.55 8.46 8.34 2davA8 SER 104 HA -0.00 0.08 1.06 -0.75 4.49 4.87 2davA8 SER 104 HB2 -0.09 0.27 0.18 -0.04 3.95 4.27 2davA8 SER 104 HB3 -0.06 -0.08 0.07 -0.04 3.93 3.81 2davA8 PHE 105 H -0.49 0.21 0.10 -0.55 8.34 7.61 2davA8 PHE 105 HA 0.05 0.24 0.91 -0.75 4.62 5.05 2davA8 PHE 105 HB2 0.04 -0.11 0.06 -0.04 3.15 3.10 2davA8 PHE 105 HB3 0.06 0.29 0.05 -0.04 3.06 3.42 2davA8 PHE 105 HD2 -0.07 0.01 -0.21 -0.04 7.28 6.96 2davA8 PHE 105 HE2 -0.51 0.01 -0.15 -0.04 7.38 6.69 2davA8 PHE 105 HZ 0.36 -0.01 -0.09 -0.04 7.32 7.54 2davA8 ASP 106 H 0.26 0.22 0.10 -0.55 8.40 8.43 2davA8 ASP 106 HA 0.08 0.23 1.16 -0.75 4.63 5.35 2davA8 ASP 106 HB2 0.09 0.04 -0.03 -0.04 2.71 2.76 2davA8 ASP 106 HB3 0.07 0.03 -0.03 -0.04 2.70 2.73 2davA8 LEU 107 H 0.16 0.63 0.36 -0.55 8.37 8.97 2davA8 LEU 107 HA 0.14 0.28 1.16 -0.75 4.35 5.17 2davA8 LEU 107 HB2 -0.29 -0.10 -0.03 -0.04 1.64 1.18 2davA8 LEU 107 HB3 0.17 0.04 0.17 -0.04 1.64 1.98 2davA8 LEU 107 HG 0.07 -0.05 -0.11 -0.04 1.64 1.51 2davA8 LEU 107 HD13 0.21 0.08 -0.44 -0.04 0.93 0.75 2davA8 LEU 107 HD23 0.20 -0.04 -0.07 -0.04 0.89 0.95 2davA8 GLU 108 H 0.10 0.65 0.46 -0.55 8.60 9.27 2davA8 GLU 108 HA 0.13 0.17 0.94 -0.75 4.29 4.78 2davA8 GLU 108 HB2 0.09 0.05 0.08 -0.04 2.09 2.26 2davA8 GLU 108 HB3 0.19 -0.02 -0.05 -0.04 1.99 2.07 2davA8 GLU 108 HG2 0.10 0.01 -0.19 -0.04 2.34 2.22 2davA8 GLU 108 HG3 0.13 -0.00 -0.06 -0.04 2.34 2.37 2davA8 VAL 109 H 0.16 0.22 0.13 -0.55 8.24 8.20 2davA8 VAL 109 HA 0.08 0.45 0.93 -0.75 4.13 4.84 2davA8 VAL 109 HB 0.11 -0.04 0.06 -0.04 2.12 2.21 2davA8 VAL 109 HG13 0.04 -0.02 -0.37 -0.04 0.97 0.59 2davA8 VAL 109 HG23 0.16 -0.07 -0.49 -0.04 0.95 0.50 2davA8 HIS 110 H 0.13 0.36 0.02 -0.55 8.41 8.37 2davA8 HIS 110 HA 0.01 0.18 0.86 -0.75 4.63 4.93 2davA8 HIS 110 HB2 0.00 -0.04 -0.08 -0.04 3.26 3.11 2davA8 HIS 110 HB3 0.00 0.11 -0.04 -0.04 3.20 3.23 2davA8 HIS 110 HD2 0.03 -0.11 -0.68 -0.04 6.97 6.16 2davA8 HIS 110 HE1 0.01 0.02 -0.06 -0.04 7.75 7.67 2davA8 GLU 111 H 0.03 0.18 0.13 -0.55 8.60 8.39 2davA8 GLU 111 HA 0.03 -0.04 0.51 -0.75 4.29 4.03 2davA8 GLU 111 HB2 0.00 0.06 0.13 -0.04 2.09 2.25 2davA8 GLU 111 HB3 0.01 0.04 0.00 -0.04 1.99 2.00 2davA8 GLU 111 HG2 0.01 -0.04 0.03 -0.04 2.34 2.30 2davA8 GLU 111 HG3 -0.00 0.01 0.09 -0.04 2.34 2.40 2davA8 SER 112 H 0.01 0.07 0.27 -0.55 8.46 8.28 2davA8 SER 112 HA 0.02 0.07 0.43 -0.75 4.49 4.26 2davA8 SER 112 HB2 -0.00 0.17 0.20 -0.04 3.95 4.27 2davA8 SER 112 HB3 -0.00 -0.11 0.22 -0.04 3.93 4.00 2davA8 THR 113 H 0.01 -0.00 0.01 -0.55 8.28 7.75 2davA8 THR 113 HA 0.00 -0.00 0.35 -0.75 4.39 3.99 2davA8 THR 113 HB 0.00 0.07 -0.10 -0.04 4.32 4.25 2davA8 THR 113 HG23 0.00 0.00 0.04 -0.04 1.22 1.22 2davA8 GLY 114 H 0.00 0.06 0.19 -0.55 8.43 8.14 2davA8 GLY 114 HA2 0.01 0.12 0.49 -0.51 4.01 4.11 2davA8 GLY 114 HA3 0.00 -0.02 0.40 -0.51 4.01 3.88 2davA8 THR 115 H 0.00 0.31 0.28 -0.55 8.28 8.33 2davA8 THR 115 HA 0.00 0.13 0.80 -0.75 4.39 4.56 2davA8 THR 115 HB -0.00 -0.01 0.08 -0.04 4.32 4.36 2davA8 THR 115 HG23 0.00 -0.02 -0.32 -0.04 1.22 0.84 2davA8 THR 116 H -0.00 0.08 0.14 -0.55 8.28 7.95 2davA8 THR 116 HA -0.00 0.09 0.53 -0.75 4.39 4.25 2davA8 THR 116 HB -0.00 0.09 0.07 -0.04 4.32 4.43 2davA8 THR 116 HG23 -0.00 -0.02 0.05 -0.04 1.22 1.21 2davA8 PRO 117 HA -0.01 0.08 0.41 -0.51 4.44 4.40 2davA8 PRO 117 HB2 -0.01 0.05 0.12 -0.04 2.28 2.39 2davA8 PRO 117 HB3 -0.02 0.03 0.16 -0.04 2.02 2.15 2davA8 PRO 117 HG2 -0.01 0.01 -0.01 -0.04 2.03 1.98 2davA8 PRO 117 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 2davA8 PRO 117 HD2 -0.00 0.04 0.22 -0.04 3.68 3.89 2davA8 PRO 117 HD3 -0.01 0.19 0.24 -0.04 3.65 4.04 2davA8 ASN 118 H -0.01 0.19 0.20 -0.55 8.53 8.36 2davA8 ASN 118 HA -0.00 0.17 0.73 -0.75 4.76 4.90 2davA8 ASN 118 HB2 -0.01 -0.03 -0.05 -0.04 2.88 2.76 2davA8 ASN 118 HB3 -0.00 0.01 0.00 -0.04 2.79 2.76 2davA8 ASN 118 HD21 -0.00 -0.05 -0.09 -0.04 7.03 6.84 2davA8 ASN 118 HD22 -0.00 0.01 -0.07 -0.04 7.74 7.64 2davA8 ILE 119 H -0.00 0.17 0.11 -0.55 8.25 7.99 2davA8 ILE 119 HA -0.00 0.14 0.82 -0.75 4.18 4.39 2davA8 ILE 119 HB -0.00 -0.01 0.15 -0.04 1.89 1.98 2davA8 ILE 119 HG12 -0.00 0.04 -0.05 -0.04 1.49 1.44 2davA8 ILE 119 HG13 -0.00 -0.07 -0.13 -0.04 1.21 0.97 2davA8 ILE 119 HG23 -0.00 0.02 -0.17 -0.04 0.93 0.74 2davA8 ILE 119 HD13 -0.00 0.01 -0.01 -0.04 0.88 0.83 2davA8 ASP 120 H -0.00 0.20 0.14 -0.55 8.40 8.19 2davA8 ASP 120 HA -0.00 0.10 0.76 -0.75 4.63 4.74 2davA8 ASP 120 HB2 -0.00 -0.02 0.16 -0.04 2.71 2.81 2davA8 ASP 120 HB3 0.00 0.08 -0.02 -0.04 2.70 2.72 2davA8 SER 121 H 0.00 0.15 0.16 -0.55 8.46 8.23 2davA8 SER 121 HA 0.00 0.06 0.56 -0.75 4.49 4.35 2davA8 SER 121 HB2 0.00 0.06 0.04 -0.04 3.95 4.01 2davA8 SER 121 HB3 0.00 -0.00 0.06 -0.04 3.93 3.95 2davA8 GLY 122 H 0.00 0.09 0.19 -0.55 8.43 8.16 2davA8 GLY 122 HA2 0.00 0.17 0.79 -0.51 4.01 4.46 2davA8 GLY 122 HA3 0.00 0.01 0.33 -0.51 4.01 3.85 2davA8 PRO 123 HA 0.00 0.06 0.39 -0.51 4.44 4.39 2davA8 PRO 123 HB2 0.00 0.10 0.04 -0.04 2.28 2.38 2davA8 PRO 123 HB3 0.00 0.03 0.11 -0.04 2.02 2.11 2davA8 PRO 123 HG2 0.00 0.01 -0.01 -0.04 2.03 1.99 2davA8 PRO 123 HG3 0.00 0.05 0.06 -0.04 2.03 2.10 2davA8 PRO 123 HD2 0.00 0.07 0.21 -0.04 3.68 3.92 2davA8 PRO 123 HD3 0.00 0.18 0.20 -0.04 3.65 3.99 2davA8 SER 124 H 0.00 0.17 0.14 -0.55 8.46 8.22 2davA8 SER 124 HA 0.00 0.20 0.83 -0.75 4.49 4.76 2davA8 SER 124 HB2 0.00 0.07 -0.10 -0.04 3.95 3.88 2davA8 SER 124 HB3 0.00 0.03 -0.01 -0.04 3.93 3.91 2davA8 SER 125 H 0.00 0.16 0.12 -0.55 8.46 8.19 2davA8 SER 125 HA 0.00 0.02 0.32 -0.75 4.49 4.08 2davA8 SER 125 HB2 0.00 -0.04 -0.04 -0.04 3.95 3.83 2davA8 SER 125 HB3 0.00 0.12 0.09 -0.04 3.93 4.10 2davA8 GLY 126 H 0.00 0.02 -0.47 -0.55 8.43 7.43 2davA8 GLY 126 HA2 0.00 0.18 0.25 -0.51 4.01 3.93 2davA8 GLY 126 HA3 0.00 0.02 0.06 -0.51 4.01 3.58