============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TRP 14 1.040 18.490 15.689 -0.862 -99.200 -91.000 TRP6 14 1.020 16.599 15.918 0.488 -99.200 -91.000 HIS 20 0.900 13.517 25.232 -4.403 -99.200 -91.000 TYR 24 0.840 11.134 21.364 -1.856 -99.200 -91.000 PHE 33 1.000 6.141 20.871 14.675 -99.200 -91.000 PHE 36 1.000 1.131 12.363 11.295 -99.200 -91.000 TYR 42 0.840 9.165 14.204 21.468 -99.200 -91.000 PHE 43 1.000 10.512 20.183 17.273 -99.200 -91.000 HIS 45 0.900 12.153 23.801 22.391 -99.200 -91.000 PHE 46 1.000 11.931 24.996 17.805 -99.200 -91.000 HIS 50 0.900 2.308 29.824 6.892 -99.200 -91.000 HIS 58 0.900 14.579 21.196 13.990 -99.200 -91.000 HIS 72 0.900 29.416 11.715 3.408 -99.200 -91.000 HIS 87 0.900 18.054 13.752 16.549 -99.200 -91.000 HIS 89 0.900 23.351 8.706 24.218 -99.200 -91.000 PHE 98 1.000 13.645 9.653 15.042 -99.200 -91.000 HIS 103 0.900 2.353 10.393 5.857 -99.200 -91.000 HIS 112 0.900 7.095 21.965 -2.652 -99.200 -91.000 PHE 117 1.000 6.605 10.591 -4.155 -99.200 -91.000 HIS 122 0.900 5.605 6.478 -2.211 -99.200 -91.000 PHE 128 1.000 18.021 8.760 2.153 -99.200 -91.000 TYR 140 0.840 16.236 7.055 20.732 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b86A1 VAL 1 HA 0.00 -0.07 0.20 -0.75 4.13 3.51 1b86A1 VAL 1 HB -0.00 0.00 0.03 -0.04 2.12 2.11 1b86A1 VAL 1 HG13 -0.00 -0.02 -0.03 -0.04 0.97 0.88 1b86A1 VAL 1 HG23 0.01 0.01 -0.12 -0.04 0.95 0.80 1b86A1 LEU 2 H 0.02 0.13 0.10 -0.55 8.37 8.07 1b86A1 LEU 2 HA 0.03 0.05 0.70 -0.75 4.35 4.38 1b86A1 LEU 2 HB2 0.04 0.04 0.09 -0.04 1.64 1.77 1b86A1 LEU 2 HB3 0.04 -0.07 -0.02 -0.04 1.64 1.56 1b86A1 LEU 2 HG 0.07 0.03 -0.03 -0.04 1.64 1.67 1b86A1 LEU 2 HD13 0.20 0.00 -0.04 -0.04 0.93 1.05 1b86A1 LEU 2 HD23 0.10 0.02 -0.18 -0.04 0.89 0.78 1b86A1 SER 3 H 0.01 0.09 0.23 -0.55 8.46 8.25 1b86A1 SER 3 HA 0.01 0.27 0.65 -0.75 4.49 4.66 1b86A1 SER 3 HB2 0.00 0.08 0.14 -0.04 3.95 4.13 1b86A1 SER 3 HB3 0.00 0.16 0.08 -0.04 3.93 4.13 1b86A1 PRO 4 HA -0.00 0.11 0.37 -0.51 4.44 4.41 1b86A1 PRO 4 HB2 -0.00 0.03 0.04 -0.04 2.28 2.30 1b86A1 PRO 4 HB3 -0.00 0.08 0.10 -0.04 2.02 2.16 1b86A1 PRO 4 HG2 0.00 0.07 0.09 -0.04 2.03 2.16 1b86A1 PRO 4 HG3 0.00 0.10 0.10 -0.04 2.03 2.19 1b86A1 PRO 4 HD2 0.00 0.09 0.22 -0.04 3.68 3.95 1b86A1 PRO 4 HD3 0.00 0.22 0.25 -0.04 3.65 4.08 1b86A1 ALA 5 H -0.00 0.12 -0.29 -0.55 8.40 7.68 1b86A1 ALA 5 HA -0.00 0.17 0.66 -0.75 4.34 4.42 1b86A1 ALA 5 HB3 -0.00 0.03 0.04 -0.04 1.41 1.43 1b86A1 ASP 6 H 0.00 0.18 -0.23 -0.55 8.40 7.80 1b86A1 ASP 6 HA 0.01 0.06 0.49 -0.75 4.63 4.44 1b86A1 ASP 6 HB2 0.02 0.07 0.23 -0.04 2.71 2.99 1b86A1 ASP 6 HB3 0.04 0.08 0.12 -0.04 2.70 2.90 1b86A1 LYS 7 H -0.00 0.61 -0.11 -0.55 8.42 8.36 1b86A1 LYS 7 HA -0.06 0.05 0.23 -0.75 4.32 3.78 1b86A1 LYS 7 HB2 -0.01 0.11 0.07 -0.04 1.87 2.01 1b86A1 LYS 7 HB3 -0.02 0.03 -0.03 -0.04 1.79 1.72 1b86A1 LYS 7 HG2 0.01 -0.00 -0.09 -0.04 1.46 1.33 1b86A1 LYS 7 HG3 0.01 0.28 -0.13 -0.04 1.46 1.59 1b86A1 LYS 7 HD2 0.00 -0.06 -0.20 -0.04 1.69 1.40 1b86A1 LYS 7 HD3 -0.00 -0.01 -0.12 -0.04 1.68 1.51 1b86A1 LYS 7 HE2 0.02 0.05 -0.14 -0.04 2.99 2.88 1b86A1 LYS 7 HE3 0.02 0.16 -0.21 -0.04 2.99 2.91 1b86A1 THR 8 H -0.01 0.33 -0.22 -0.55 8.28 7.83 1b86A1 THR 8 HA -0.01 0.03 0.48 -0.75 4.39 4.13 1b86A1 THR 8 HB -0.01 0.01 0.18 -0.04 4.32 4.46 1b86A1 THR 8 HG23 -0.00 -0.01 -0.10 -0.04 1.22 1.07 1b86A1 ASN 9 H -0.01 0.52 -0.29 -0.55 8.53 8.20 1b86A1 ASN 9 HA 0.00 -0.00 0.41 -0.75 4.76 4.42 1b86A1 ASN 9 HB2 -0.00 0.21 0.35 -0.04 2.88 3.39 1b86A1 ASN 9 HB3 0.00 -0.06 0.10 -0.04 2.79 2.79 1b86A1 ASN 9 HD21 -0.01 -0.12 -0.14 -0.04 7.03 6.72 1b86A1 ASN 9 HD22 -0.00 0.00 -0.05 -0.04 7.74 7.64 1b86A1 VAL 10 H -0.06 0.55 -0.07 -0.55 8.24 8.11 1b86A1 VAL 10 HA -0.03 -0.02 0.52 -0.75 4.13 3.86 1b86A1 VAL 10 HB -0.39 -0.04 0.05 -0.04 2.12 1.70 1b86A1 VAL 10 HG13 -0.08 0.12 -0.08 -0.04 0.97 0.89 1b86A1 VAL 10 HG23 -0.71 0.00 -0.10 -0.04 0.95 0.09 1b86A1 LYS 11 H -0.05 0.79 -0.16 -0.55 8.42 8.45 1b86A1 LYS 11 HA 0.00 0.02 0.38 -0.75 4.32 3.96 1b86A1 LYS 11 HB2 -0.02 0.09 0.20 -0.04 1.87 2.10 1b86A1 LYS 11 HB3 0.00 -0.05 0.06 -0.04 1.79 1.76 1b86A1 LYS 11 HG2 -0.05 -0.03 0.02 -0.04 1.46 1.35 1b86A1 LYS 11 HG3 -0.05 0.09 0.03 -0.04 1.46 1.49 1b86A1 LYS 11 HD2 -0.03 -0.05 -0.04 -0.04 1.69 1.53 1b86A1 LYS 11 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.59 1b86A1 LYS 11 HE2 -0.05 -0.02 -0.03 -0.04 2.99 2.86 1b86A1 LYS 11 HE3 -0.06 0.09 0.04 -0.04 2.99 3.02 1b86A1 ALA 12 H 0.01 0.62 -0.11 -0.55 8.40 8.37 1b86A1 ALA 12 HA 0.03 0.02 0.51 -0.75 4.34 4.15 1b86A1 ALA 12 HB3 0.02 0.02 0.10 -0.04 1.41 1.52 1b86A1 ALA 13 H 0.07 0.59 0.10 -0.55 8.40 8.61 1b86A1 ALA 13 HA 0.07 0.01 0.46 -0.75 4.34 4.12 1b86A1 ALA 13 HB3 0.14 0.01 0.10 -0.04 1.41 1.62 1b86A1 TRP 14 H 0.22 0.55 -0.17 -0.55 7.97 8.02 1b86A1 TRP 14 HA 0.04 -0.03 0.33 -0.75 4.62 4.20 1b86A1 TRP 14 HB2 -0.07 0.01 0.11 -0.04 3.23 3.24 1b86A1 TRP 14 HB3 -0.07 0.10 0.12 -0.04 3.23 3.34 1b86A1 TRP 14 HD1 -0.01 0.05 -0.07 -0.04 7.22 7.15 1b86A1 TRP 14 HE1 0.03 -0.01 0.02 -0.04 10.20 10.19 1b86A1 TRP 14 HE3 0.07 0.02 -0.06 -0.04 7.59 7.57 1b86A1 TRP 14 HZ2 0.06 0.06 0.05 -0.04 7.44 7.56 1b86A1 TRP 14 HZ3 0.11 0.02 -0.06 -0.04 7.13 7.15 1b86A1 TRP 14 HH2 0.09 -0.01 -0.02 -0.04 7.19 7.21 1b86A1 GLY 15 H 0.09 0.47 -0.35 -0.55 8.43 8.09 1b86A1 GLY 15 HA2 0.01 -0.05 0.39 -0.51 4.01 3.84 1b86A1 GLY 15 HA3 0.02 0.11 0.33 -0.51 4.01 3.97 1b86A1 LYS 16 H -0.03 0.35 -0.28 -0.55 8.42 7.90 1b86A1 LYS 16 HA -0.03 0.05 0.56 -0.75 4.32 4.15 1b86A1 LYS 16 HB2 -0.01 0.09 0.08 -0.04 1.87 1.99 1b86A1 LYS 16 HB3 -0.01 -0.05 0.02 -0.04 1.79 1.71 1b86A1 LYS 16 HG2 0.00 0.18 0.07 -0.04 1.46 1.67 1b86A1 LYS 16 HG3 0.01 -0.07 0.03 -0.04 1.46 1.39 1b86A1 LYS 16 HD2 -0.01 0.04 -0.05 -0.04 1.69 1.63 1b86A1 LYS 16 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.58 1b86A1 LYS 16 HE2 -0.00 -0.04 0.01 -0.04 2.99 2.91 1b86A1 LYS 16 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 1b86A1 VAL 17 H -0.20 0.41 -0.18 -0.55 8.24 7.72 1b86A1 VAL 17 HA -0.00 -0.00 0.31 -0.75 4.13 3.68 1b86A1 VAL 17 HB -1.00 0.23 0.19 -0.04 2.12 1.50 1b86A1 VAL 17 HG13 -0.54 -0.07 -0.15 -0.04 0.97 0.17 1b86A1 VAL 17 HG23 -0.49 0.05 0.01 -0.04 0.95 0.47 1b86A1 GLY 18 H -0.33 0.49 -0.29 -0.55 8.43 7.75 1b86A1 GLY 18 HA2 -0.14 0.07 0.26 -0.51 4.01 3.70 1b86A1 GLY 18 HA3 -0.09 0.09 0.28 -0.51 4.01 3.78 1b86A1 ALA 19 H -0.07 0.26 0.30 -0.55 8.40 8.35 1b86A1 ALA 19 HA -0.19 0.11 0.64 -0.75 4.34 4.15 1b86A1 ALA 19 HB3 -0.19 0.02 0.13 -0.04 1.41 1.33 1b86A1 HIS 20 H -0.23 0.67 -0.25 -0.55 8.41 8.05 1b86A1 HIS 20 HA -0.41 0.12 0.80 -0.75 4.63 4.39 1b86A1 HIS 20 HB2 -1.40 0.18 0.03 -0.04 3.26 2.05 1b86A1 HIS 20 HB3 -1.82 -0.08 0.05 -0.04 3.20 1.30 1b86A1 HIS 20 HD2 -0.23 -0.06 0.03 -0.04 6.97 6.67 1b86A1 HIS 20 HE1 -0.09 0.00 0.02 -0.04 7.75 7.64 1b86A1 ALA 21 H -0.35 0.33 -0.39 -0.55 8.40 7.45 1b86A1 ALA 21 HA -0.23 0.06 0.24 -0.75 4.34 3.67 1b86A1 ALA 21 HB3 -0.04 0.04 -0.01 -0.04 1.41 1.37 1b86A1 GLY 22 H -0.09 0.20 -0.21 -0.55 8.43 7.79 1b86A1 GLY 22 HA2 0.01 0.04 0.36 -0.51 4.01 3.91 1b86A1 GLY 22 HA3 -0.04 0.09 0.29 -0.51 4.01 3.83 1b86A1 GLU 23 H -0.15 0.16 -0.17 -0.55 8.60 7.90 1b86A1 GLU 23 HA -0.02 -0.01 0.29 -0.75 4.29 3.80 1b86A1 GLU 23 HB2 -0.24 0.42 0.26 -0.04 2.09 2.49 1b86A1 GLU 23 HB3 0.01 0.01 -0.16 -0.04 1.99 1.81 1b86A1 GLU 23 HG2 0.05 0.03 0.04 -0.04 2.34 2.42 1b86A1 GLU 23 HG3 0.01 -0.03 0.04 -0.04 2.34 2.32 1b86A1 TYR 24 H -0.07 0.67 -0.20 -0.55 8.29 8.14 1b86A1 TYR 24 HA -0.12 0.02 0.52 -0.75 4.56 4.23 1b86A1 TYR 24 HB2 -0.11 0.04 -0.03 -0.04 3.06 2.91 1b86A1 TYR 24 HB3 -0.10 -0.03 -0.10 -0.04 2.98 2.71 1b86A1 TYR 24 HD2 -0.39 -0.05 -0.15 -0.04 7.15 6.52 1b86A1 TYR 24 HE2 -0.51 0.00 -0.05 -0.04 6.85 6.25 1b86A1 GLY 25 H 0.09 0.90 0.03 -0.55 8.43 8.91 1b86A1 GLY 25 HA2 0.09 -0.01 0.44 -0.51 4.01 4.03 1b86A1 GLY 25 HA3 0.08 0.18 0.30 -0.51 4.01 4.06 1b86A1 ALA 26 H 0.04 0.66 -0.10 -0.55 8.40 8.46 1b86A1 ALA 26 HA 0.04 0.02 0.35 -0.75 4.34 4.00 1b86A1 ALA 26 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 1b86A1 GLU 27 H 0.04 0.64 -0.10 -0.55 8.60 8.63 1b86A1 GLU 27 HA -0.02 -0.07 0.33 -0.75 4.29 3.78 1b86A1 GLU 27 HB2 0.05 0.07 0.13 -0.04 2.09 2.31 1b86A1 GLU 27 HB3 0.02 0.14 0.07 -0.04 1.99 2.18 1b86A1 GLU 27 HG2 -0.02 -0.05 -0.05 -0.04 2.34 2.18 1b86A1 GLU 27 HG3 0.01 -0.05 0.02 -0.04 2.34 2.28 1b86A1 ALA 28 H 0.01 0.48 -0.20 -0.55 8.40 8.14 1b86A1 ALA 28 HA -0.04 0.08 0.33 -0.75 4.34 3.95 1b86A1 ALA 28 HB3 0.00 0.03 0.05 -0.04 1.41 1.46 1b86A1 LEU 29 H -0.07 0.46 -0.39 -0.55 8.37 7.82 1b86A1 LEU 29 HA -0.43 -0.01 0.32 -0.75 4.35 3.47 1b86A1 LEU 29 HB2 -0.08 0.17 0.17 -0.04 1.64 1.86 1b86A1 LEU 29 HB3 -0.34 -0.06 0.01 -0.04 1.64 1.21 1b86A1 LEU 29 HG -0.03 0.07 -0.05 -0.04 1.64 1.59 1b86A1 LEU 29 HD13 0.18 -0.01 -0.15 -0.04 0.93 0.90 1b86A1 LEU 29 HD23 -0.13 -0.01 -0.07 -0.04 0.89 0.64 1b86A1 GLU 30 H -0.08 0.47 0.02 -0.55 8.60 8.46 1b86A1 GLU 30 HA 0.09 0.01 0.40 -0.75 4.29 4.03 1b86A1 GLU 30 HB2 -0.04 0.03 0.13 -0.04 2.09 2.17 1b86A1 GLU 30 HB3 -0.06 0.11 0.06 -0.04 1.99 2.06 1b86A1 GLU 30 HG2 -0.03 0.02 -0.06 -0.04 2.34 2.23 1b86A1 GLU 30 HG3 0.03 -0.01 0.02 -0.04 2.34 2.34 1b86A1 ARG 31 H -0.08 0.65 -0.22 -0.55 8.46 8.26 1b86A1 ARG 31 HA -0.06 -0.02 0.38 -0.75 4.34 3.89 1b86A1 ARG 31 HB2 -0.06 0.17 0.18 -0.04 1.90 2.15 1b86A1 ARG 31 HB3 -0.06 -0.07 0.03 -0.04 1.80 1.67 1b86A1 ARG 31 HG2 -0.07 -0.07 0.02 -0.04 1.67 1.52 1b86A1 ARG 31 HG3 -0.06 0.08 0.06 -0.04 1.67 1.71 1b86A1 ARG 31 HD2 -0.07 0.06 -0.08 -0.04 3.22 3.10 1b86A1 ARG 31 HD3 -0.09 -0.05 -0.01 -0.04 3.22 3.03 1b86A1 MET 32 H -0.12 0.48 -0.23 -0.55 8.47 8.05 1b86A1 MET 32 HA 0.25 -0.02 0.45 -0.75 4.52 4.45 1b86A1 MET 32 HB2 -0.09 0.09 0.15 -0.04 2.15 2.25 1b86A1 MET 32 HB3 -0.44 0.10 0.16 -0.04 2.03 1.81 1b86A1 MET 32 HG2 0.11 0.03 -0.11 -0.04 2.63 2.62 1b86A1 MET 32 HG3 0.15 -0.01 -0.10 -0.04 2.56 2.55 1b86A1 MET 32 HE3 -0.32 0.01 -0.07 -0.04 2.10 1.67 1b86A1 PHE 33 H -0.39 0.66 0.04 -0.55 8.34 8.10 1b86A1 PHE 33 HA 0.03 -0.02 0.27 -0.75 4.62 4.15 1b86A1 PHE 33 HB2 -0.03 0.02 0.16 -0.04 3.15 3.26 1b86A1 PHE 33 HB3 -0.01 -0.02 0.01 -0.04 3.06 2.99 1b86A1 PHE 33 HD2 -0.03 -0.03 -0.16 -0.04 7.28 7.02 1b86A1 PHE 33 HE2 -0.17 0.00 -0.17 -0.04 7.38 7.00 1b86A1 PHE 33 HZ -1.81 -0.03 -0.08 -0.04 7.32 5.37 1b86A1 LEU 34 H 0.09 0.56 -0.28 -0.55 8.37 8.19 1b86A1 LEU 34 HA 0.05 0.07 0.48 -0.75 4.35 4.19 1b86A1 LEU 34 HB2 -0.03 0.11 0.02 -0.04 1.64 1.70 1b86A1 LEU 34 HB3 -0.02 -0.06 -0.06 -0.04 1.64 1.46 1b86A1 LEU 34 HG 0.01 0.14 -0.02 -0.04 1.64 1.73 1b86A1 LEU 34 HD13 -0.02 -0.03 -0.04 -0.04 0.93 0.81 1b86A1 LEU 34 HD23 0.04 -0.03 -0.03 -0.04 0.89 0.83 1b86A1 SER 35 H -0.11 0.46 -0.06 -0.55 8.46 8.20 1b86A1 SER 35 HA -0.28 0.04 0.75 -0.75 4.49 4.25 1b86A1 SER 35 HB2 -0.51 0.18 0.20 -0.04 3.95 3.79 1b86A1 SER 35 HB3 -1.11 -0.10 0.01 -0.04 3.93 2.68 1b86A1 PHE 36 H -0.00 0.61 -0.13 -0.55 8.34 8.27 1b86A1 PHE 36 HA 0.06 0.12 0.79 -0.75 4.62 4.83 1b86A1 PHE 36 HB2 0.06 0.07 0.24 -0.04 3.15 3.48 1b86A1 PHE 36 HB3 0.06 -0.11 0.12 -0.04 3.06 3.09 1b86A1 PHE 36 HD2 0.04 0.00 0.02 -0.04 7.28 7.30 1b86A1 PHE 36 HE2 0.09 -0.00 -0.03 -0.04 7.38 7.40 1b86A1 PHE 36 HZ 0.15 -0.02 -0.03 -0.04 7.32 7.37 1b86A1 PRO 37 HA 0.15 0.31 0.50 -0.51 4.44 4.89 1b86A1 PRO 37 HB2 0.06 -0.04 -0.03 -0.04 2.28 2.24 1b86A1 PRO 37 HB3 0.06 0.05 0.11 -0.04 2.02 2.19 1b86A1 PRO 37 HG2 0.04 -0.00 0.01 -0.04 2.03 2.03 1b86A1 PRO 37 HG3 0.03 0.20 -0.05 -0.04 2.03 2.17 1b86A1 PRO 37 HD2 0.09 0.03 0.06 -0.04 3.68 3.83 1b86A1 PRO 37 HD3 0.01 0.30 -0.98 -0.04 3.65 2.94 1b86A1 THR 38 H 0.15 0.16 -0.25 -0.55 8.28 7.79 1b86A1 THR 38 HA 0.08 0.08 0.37 -0.75 4.39 4.17 1b86A1 THR 38 HB 0.10 0.02 0.08 -0.04 4.32 4.46 1b86A1 THR 38 HG23 0.08 0.01 0.03 -0.04 1.22 1.30 1b86A1 THR 39 H 0.24 0.48 -0.42 -0.55 8.28 8.03 1b86A1 THR 39 HA 0.37 0.00 0.27 -0.75 4.39 4.28 1b86A1 THR 39 HB 0.30 -0.08 0.01 -0.04 4.32 4.51 1b86A1 THR 39 HG23 0.16 -0.03 0.00 -0.04 1.22 1.31 1b86A1 LYS 40 H 0.19 0.63 -0.29 -0.55 8.42 8.40 1b86A1 LYS 40 HA -0.00 0.02 0.43 -0.75 4.32 4.02 1b86A1 LYS 40 HB2 -0.02 0.02 -0.02 -0.04 1.87 1.81 1b86A1 LYS 40 HB3 -0.19 -0.05 0.09 -0.04 1.79 1.59 1b86A1 LYS 40 HG2 -0.03 -0.10 0.07 -0.04 1.46 1.36 1b86A1 LYS 40 HG3 0.07 0.41 0.25 -0.04 1.46 2.15 1b86A1 LYS 40 HD2 -0.12 -0.06 0.02 -0.04 1.69 1.50 1b86A1 LYS 40 HD3 -0.10 -0.04 0.02 -0.04 1.68 1.51 1b86A1 LYS 40 HE2 0.04 0.10 0.10 -0.04 2.99 3.20 1b86A1 LYS 40 HE3 0.02 0.08 0.08 -0.04 2.99 3.12 1b86A1 THR 41 H 0.07 0.41 -0.34 -0.55 8.28 7.87 1b86A1 THR 41 HA -0.07 0.02 0.29 -0.75 4.39 3.87 1b86A1 THR 41 HB -0.19 -0.03 0.13 -0.04 4.32 4.19 1b86A1 THR 41 HG23 -0.02 -0.00 0.07 -0.04 1.22 1.22 1b86A1 TYR 42 H 0.23 0.30 -0.61 -0.55 8.29 7.65 1b86A1 TYR 42 HA -0.13 0.17 0.60 -0.75 4.56 4.45 1b86A1 TYR 42 HB2 -0.17 0.05 -0.02 -0.04 3.06 2.88 1b86A1 TYR 42 HB3 -0.34 -0.02 0.06 -0.04 2.98 2.64 1b86A1 TYR 42 HD2 0.00 0.11 -0.01 -0.04 7.15 7.21 1b86A1 TYR 42 HE2 0.03 0.13 0.01 -0.04 6.85 6.98 1b86A1 PHE 43 H 0.15 0.57 -0.19 -0.55 8.34 8.32 1b86A1 PHE 43 HA -0.13 0.07 0.65 -0.75 4.62 4.46 1b86A1 PHE 43 HB2 -0.33 0.11 0.13 -0.04 3.15 3.02 1b86A1 PHE 43 HB3 -0.66 -0.12 0.10 -0.04 3.06 2.34 1b86A1 PHE 43 HD2 -0.98 0.06 -0.05 -0.04 7.28 6.27 1b86A1 PHE 43 HE2 -0.37 -0.01 -0.07 -0.04 7.38 6.89 1b86A1 PHE 43 HZ -0.00 -0.03 -0.07 -0.04 7.32 7.18 1b86A1 PRO 44 HA 0.06 0.13 0.52 -0.51 4.44 4.64 1b86A1 PRO 44 HB2 0.07 -0.01 -0.10 -0.04 2.28 2.19 1b86A1 PRO 44 HB3 0.02 0.02 0.06 -0.04 2.02 2.08 1b86A1 PRO 44 HG2 -0.03 0.01 -0.02 -0.04 2.03 1.94 1b86A1 PRO 44 HG3 -0.04 0.24 -0.01 -0.04 2.03 2.18 1b86A1 PRO 44 HD2 0.20 0.11 -0.13 -0.04 3.68 3.82 1b86A1 PRO 44 HD3 0.02 -0.03 -1.01 -0.04 3.65 2.59 1b86A1 HIS 45 H 1.43 0.12 -0.29 -0.55 8.41 9.13 1b86A1 HIS 45 HA 0.08 0.17 0.68 -0.75 4.63 4.81 1b86A1 HIS 45 HB2 0.14 -0.03 0.12 -0.04 3.26 3.44 1b86A1 HIS 45 HB3 0.06 0.02 0.03 -0.04 3.20 3.26 1b86A1 HIS 45 HD2 0.20 -0.03 -0.05 -0.04 6.97 7.04 1b86A1 HIS 45 HE1 -0.46 0.31 0.33 -0.04 7.75 7.88 1b86A1 PHE 46 H 0.10 0.33 -0.74 -0.55 8.34 7.48 1b86A1 PHE 46 HA -0.15 0.15 0.91 -0.75 4.62 4.77 1b86A1 PHE 46 HB2 -0.11 0.19 -0.09 -0.04 3.15 3.10 1b86A1 PHE 46 HB3 -0.10 0.02 -0.31 -0.04 3.06 2.63 1b86A1 PHE 46 HD2 -0.41 0.01 -0.33 -0.04 7.28 6.51 1b86A1 PHE 46 HE2 -0.01 0.00 -0.11 -0.04 7.38 7.23 1b86A1 PHE 46 HZ 0.04 0.01 -0.05 -0.04 7.32 7.27 1b86A1 ASP 47 H -0.08 0.07 0.14 -0.55 8.40 7.98 1b86A1 ASP 47 HA 0.01 0.17 0.59 -0.75 4.63 4.65 1b86A1 ASP 47 HB2 -0.03 0.11 0.08 -0.04 2.71 2.82 1b86A1 ASP 47 HB3 -0.06 -0.16 0.24 -0.04 2.70 2.68 1b86A1 LEU 48 H -0.01 0.23 0.11 -0.55 8.37 8.15 1b86A1 LEU 48 HA 0.01 0.24 0.97 -0.75 4.35 4.81 1b86A1 LEU 48 HB2 -0.14 0.06 0.08 -0.04 1.64 1.60 1b86A1 LEU 48 HB3 -0.28 0.01 0.15 -0.04 1.64 1.47 1b86A1 LEU 48 HG -0.06 0.02 -0.47 -0.04 1.64 1.09 1b86A1 LEU 48 HD13 -0.49 0.03 0.01 -0.04 0.93 0.45 1b86A1 LEU 48 HD23 -0.52 -0.00 -0.10 -0.04 0.89 0.22 1b86A1 SER 49 H 0.02 0.03 -0.28 -0.55 8.46 7.68 1b86A1 SER 49 HA 0.05 0.16 0.60 -0.75 4.49 4.54 1b86A1 SER 49 HB2 0.05 0.09 0.01 -0.04 3.95 4.06 1b86A1 SER 49 HB3 0.02 0.03 0.04 -0.04 3.93 3.98 1b86A1 HIS 50 H 0.14 0.15 0.16 -0.55 8.41 8.31 1b86A1 HIS 50 HA 0.04 0.02 0.35 -0.75 4.63 4.28 1b86A1 HIS 50 HB2 0.02 0.04 0.14 -0.04 3.26 3.43 1b86A1 HIS 50 HB3 0.01 0.00 0.11 -0.04 3.20 3.29 1b86A1 HIS 50 HD2 0.01 0.02 0.01 -0.04 6.97 6.96 1b86A1 HIS 50 HE1 0.02 0.01 -0.03 -0.04 7.75 7.70 1b86A1 GLY 51 H 0.16 0.10 0.20 -0.55 8.43 8.34 1b86A1 GLY 51 HA2 0.14 -0.00 0.32 -0.51 4.01 3.97 1b86A1 GLY 51 HA3 0.15 0.09 0.41 -0.51 4.01 4.15 1b86A1 SER 52 H 0.07 0.71 -0.04 -0.55 8.46 8.66 1b86A1 SER 52 HA 0.01 0.05 0.34 -0.75 4.49 4.13 1b86A1 SER 52 HB2 -0.01 -0.04 0.13 -0.04 3.95 3.98 1b86A1 SER 52 HB3 0.03 0.27 0.12 -0.04 3.93 4.31 1b86A1 ALA 53 H -0.03 0.20 0.23 -0.55 8.40 8.26 1b86A1 ALA 53 HA 0.00 0.12 0.74 -0.75 4.34 4.45 1b86A1 ALA 53 HB3 -0.02 0.04 0.09 -0.04 1.41 1.48 1b86A1 GLN 54 H -0.09 0.04 -0.11 -0.55 8.47 7.76 1b86A1 GLN 54 HA -0.23 0.19 0.64 -0.75 4.36 4.21 1b86A1 GLN 54 HB2 -0.31 -0.05 0.23 -0.04 2.15 1.99 1b86A1 GLN 54 HB3 -1.00 0.08 0.03 -0.04 2.02 1.09 1b86A1 GLN 54 HG2 -0.65 0.07 0.08 -0.04 2.40 1.86 1b86A1 GLN 54 HG3 -0.27 0.01 0.07 -0.04 2.39 2.16 1b86A1 GLN 54 HE21 -0.13 0.38 0.24 -0.04 6.97 7.42 1b86A1 GLN 54 HE22 -0.37 0.00 0.07 -0.04 7.69 7.35 1b86A1 VAL 55 H -0.03 0.07 -0.22 -0.55 8.24 7.51 1b86A1 VAL 55 HA 0.23 0.10 0.31 -0.75 4.13 4.02 1b86A1 VAL 55 HB 0.08 0.14 0.06 -0.04 2.12 2.36 1b86A1 VAL 55 HG13 0.11 -0.00 -0.11 -0.04 0.97 0.93 1b86A1 VAL 55 HG23 0.17 0.02 0.03 -0.04 0.95 1.13 1b86A1 LYS 56 H 0.04 0.44 -0.12 -0.55 8.42 8.23 1b86A1 LYS 56 HA 0.04 0.02 0.37 -0.75 4.32 3.99 1b86A1 LYS 56 HB2 0.02 -0.00 0.18 -0.04 1.87 2.02 1b86A1 LYS 56 HB3 0.02 0.03 -0.03 -0.04 1.79 1.76 1b86A1 LYS 56 HG2 0.02 -0.02 0.03 -0.04 1.46 1.45 1b86A1 LYS 56 HG3 0.04 -0.06 0.04 -0.04 1.46 1.44 1b86A1 LYS 56 HD2 0.03 0.24 -0.11 -0.04 1.69 1.81 1b86A1 LYS 56 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 1b86A1 LYS 56 HE2 0.04 -0.03 0.02 -0.04 2.99 2.98 1b86A1 LYS 56 HE3 0.07 -0.10 0.03 -0.04 2.99 2.94 1b86A1 GLY 57 H 0.03 0.38 -0.49 -0.55 8.43 7.79 1b86A1 GLY 57 HA2 0.04 0.01 0.48 -0.51 4.01 4.02 1b86A1 GLY 57 HA3 0.04 0.12 0.32 -0.51 4.01 3.97 1b86A1 HIS 58 H 0.20 0.31 -0.22 -0.55 8.41 8.16 1b86A1 HIS 58 HA 0.17 0.09 0.53 -0.75 4.63 4.67 1b86A1 HIS 58 HB2 0.43 0.06 0.03 -0.04 3.26 3.74 1b86A1 HIS 58 HB3 0.33 0.02 0.07 -0.04 3.20 3.58 1b86A1 HIS 58 HD2 0.27 0.02 0.03 -0.04 6.97 7.24 1b86A1 HIS 58 HE1 0.31 0.02 -0.05 -0.04 7.75 7.99 1b86A1 GLY 59 H 0.10 0.53 -0.19 -0.55 8.43 8.33 1b86A1 GLY 59 HA2 -0.01 0.06 0.11 -0.51 4.01 3.66 1b86A1 GLY 59 HA3 0.04 0.05 0.09 -0.51 4.01 3.67 1b86A1 LYS 60 H 0.03 0.45 -0.20 -0.55 8.42 8.14 1b86A1 LYS 60 HA 0.03 -0.08 0.59 -0.75 4.32 4.11 1b86A1 LYS 60 HB2 0.01 -0.13 0.14 -0.04 1.87 1.84 1b86A1 LYS 60 HB3 0.02 0.25 0.20 -0.04 1.79 2.22 1b86A1 LYS 60 HG2 0.02 0.07 -0.07 -0.04 1.46 1.44 1b86A1 LYS 60 HG3 0.01 -0.06 -0.02 -0.04 1.46 1.35 1b86A1 LYS 60 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.65 1b86A1 LYS 60 HD3 -0.01 -0.06 0.01 -0.04 1.68 1.58 1b86A1 LYS 60 HE2 0.02 0.18 -0.05 -0.04 2.99 3.09 1b86A1 LYS 60 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 1b86A1 LYS 61 H -0.01 0.25 -0.55 -0.55 8.42 7.55 1b86A1 LYS 61 HA 0.03 0.01 0.32 -0.75 4.32 3.93 1b86A1 LYS 61 HB2 -0.05 0.09 0.23 -0.04 1.87 2.09 1b86A1 LYS 61 HB3 0.01 -0.02 0.03 -0.04 1.79 1.77 1b86A1 LYS 61 HG2 0.06 -0.04 0.02 -0.04 1.46 1.46 1b86A1 LYS 61 HG3 0.07 0.11 0.05 -0.04 1.46 1.66 1b86A1 LYS 61 HD2 0.23 -0.00 0.02 -0.04 1.69 1.90 1b86A1 LYS 61 HD3 0.13 -0.02 -0.01 -0.04 1.68 1.74 1b86A1 LYS 61 HE2 0.14 -0.01 -0.02 -0.04 2.99 3.06 1b86A1 LYS 61 HE3 0.10 -0.01 -0.01 -0.04 2.99 3.02 1b86A1 VAL 62 H -0.17 0.62 -0.04 -0.55 8.24 8.10 1b86A1 VAL 62 HA -0.01 0.00 0.34 -0.75 4.13 3.71 1b86A1 VAL 62 HB -0.04 0.04 0.14 -0.04 2.12 2.21 1b86A1 VAL 62 HG13 0.03 -0.02 -0.17 -0.04 0.97 0.77 1b86A1 VAL 62 HG23 -0.28 0.12 0.04 -0.04 0.95 0.78 1b86A1 ALA 63 H 0.06 0.80 -0.17 -0.55 8.40 8.54 1b86A1 ALA 63 HA 0.28 -0.06 0.41 -0.75 4.34 4.22 1b86A1 ALA 63 HB3 0.17 -0.03 -0.04 -0.04 1.41 1.47 1b86A1 ASP 64 H 0.08 0.65 -0.39 -0.55 8.40 8.18 1b86A1 ASP 64 HA 0.14 -0.03 0.32 -0.75 4.63 4.31 1b86A1 ASP 64 HB2 0.06 0.16 0.14 -0.04 2.71 3.03 1b86A1 ASP 64 HB3 0.07 -0.06 0.05 -0.04 2.70 2.71 1b86A1 ALA 65 H 0.05 0.51 -0.12 -0.55 8.40 8.30 1b86A1 ALA 65 HA 0.03 0.05 0.54 -0.75 4.34 4.20 1b86A1 ALA 65 HB3 0.02 0.02 0.07 -0.04 1.41 1.49 1b86A1 LEU 66 H 0.01 0.44 -0.19 -0.55 8.37 8.08 1b86A1 LEU 66 HA -0.16 0.01 0.45 -0.75 4.35 3.91 1b86A1 LEU 66 HB2 -0.09 0.13 0.19 -0.04 1.64 1.82 1b86A1 LEU 66 HB3 -0.77 -0.04 0.02 -0.04 1.64 0.81 1b86A1 LEU 66 HG -0.03 0.13 -0.03 -0.04 1.64 1.67 1b86A1 LEU 66 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.84 1b86A1 LEU 66 HD23 -0.15 -0.01 -0.04 -0.04 0.89 0.66 1b86A1 THR 67 H 0.04 0.60 -0.03 -0.55 8.28 8.34 1b86A1 THR 67 HA -0.17 -0.01 0.30 -0.75 4.39 3.75 1b86A1 THR 67 HB 0.20 0.08 0.13 -0.04 4.32 4.69 1b86A1 THR 67 HG23 0.23 -0.01 -0.09 -0.04 1.22 1.31 1b86A1 ASN 68 H 0.04 0.53 -0.34 -0.55 8.53 8.21 1b86A1 ASN 68 HA 0.10 -0.00 0.54 -0.75 4.76 4.64 1b86A1 ASN 68 HB2 0.07 0.12 0.15 -0.04 2.88 3.18 1b86A1 ASN 68 HB3 0.05 0.18 0.07 -0.04 2.79 3.05 1b86A1 ASN 68 HD21 0.01 0.06 -0.05 -0.04 7.03 7.01 1b86A1 ASN 68 HD22 0.04 0.02 -0.17 -0.04 7.74 7.59 1b86A1 ALA 69 H -0.00 0.47 -0.26 -0.55 8.40 8.06 1b86A1 ALA 69 HA 0.08 0.03 0.46 -0.75 4.34 4.17 1b86A1 ALA 69 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 1b86A1 VAL 70 H -0.09 0.64 -0.14 -0.55 8.24 8.10 1b86A1 VAL 70 HA -0.17 -0.01 0.32 -0.75 4.13 3.52 1b86A1 VAL 70 HB -0.21 0.18 0.12 -0.04 2.12 2.17 1b86A1 VAL 70 HG13 -0.15 -0.02 -0.13 -0.04 0.97 0.63 1b86A1 VAL 70 HG23 -0.83 0.04 -0.08 -0.04 0.95 0.04 1b86A1 ALA 71 H -0.07 0.38 -0.35 -0.55 8.40 7.82 1b86A1 ALA 71 HA -0.14 0.03 0.41 -0.75 4.34 3.88 1b86A1 ALA 71 HB3 -0.16 0.02 0.11 -0.04 1.41 1.33 1b86A1 HIS 72 H -0.06 0.36 -0.73 -0.55 8.41 7.44 1b86A1 HIS 72 HA 0.01 0.10 0.76 -0.75 4.63 4.74 1b86A1 HIS 72 HB2 0.01 0.17 0.06 -0.04 3.26 3.46 1b86A1 HIS 72 HB3 0.01 -0.06 0.14 -0.04 3.20 3.25 1b86A1 HIS 72 HD2 0.01 0.21 0.03 -0.04 6.97 7.17 1b86A1 HIS 72 HE1 0.01 -0.04 -0.02 -0.04 7.75 7.65 1b86A1 VAL 73 H -0.03 0.39 -0.40 -0.55 8.24 7.65 1b86A1 VAL 73 HA 0.09 0.11 0.45 -0.75 4.13 4.03 1b86A1 VAL 73 HB -0.05 0.39 0.24 -0.04 2.12 2.66 1b86A1 VAL 73 HG13 -0.02 -0.03 -0.06 -0.04 0.97 0.82 1b86A1 VAL 73 HG23 0.04 -0.04 0.03 -0.04 0.95 0.94 1b86A1 ASP 74 H 0.03 0.11 -0.50 -0.55 8.40 7.49 1b86A1 ASP 74 HA 0.03 0.09 0.52 -0.75 4.63 4.52 1b86A1 ASP 74 HB2 0.03 0.03 -0.02 -0.04 2.71 2.71 1b86A1 ASP 74 HB3 0.02 0.00 0.10 -0.04 2.70 2.79 1b86A1 ASP 75 H 0.08 0.80 -0.42 -0.55 8.40 8.31 1b86A1 ASP 75 HA 0.02 0.05 0.68 -0.75 4.63 4.63 1b86A1 ASP 75 HB2 0.05 0.09 -0.43 -0.04 2.71 2.37 1b86A1 ASP 75 HB3 0.07 0.03 0.06 -0.04 2.70 2.82 1b86A1 MET 76 H 0.03 0.18 -0.02 -0.55 8.47 8.10 1b86A1 MET 76 HA 0.04 0.23 0.68 -0.75 4.52 4.72 1b86A1 MET 76 HB2 -0.01 0.02 0.03 -0.04 2.15 2.15 1b86A1 MET 76 HB3 -0.01 -0.04 0.05 -0.04 2.03 1.99 1b86A1 MET 76 HG2 0.09 0.15 -0.03 -0.04 2.63 2.80 1b86A1 MET 76 HG3 0.06 0.12 0.06 -0.04 2.56 2.75 1b86A1 MET 76 HE3 0.08 0.02 0.01 -0.04 2.10 2.17 1b86A1 PRO 77 HA -0.03 0.10 0.31 -0.51 4.44 4.31 1b86A1 PRO 77 HB2 -0.01 -0.03 -0.00 -0.04 2.28 2.20 1b86A1 PRO 77 HB3 -0.02 0.09 -0.01 -0.04 2.02 2.03 1b86A1 PRO 77 HG2 -0.02 0.09 0.03 -0.04 2.03 2.10 1b86A1 PRO 77 HG3 -0.03 0.08 0.04 -0.04 2.03 2.08 1b86A1 PRO 77 HD2 -0.00 0.07 -0.11 -0.04 3.68 3.59 1b86A1 PRO 77 HD3 -0.00 -0.01 0.16 -0.04 3.65 3.76 1b86A1 ASN 78 H -0.02 0.14 -0.22 -0.55 8.53 7.90 1b86A1 ASN 78 HA -0.02 0.09 0.63 -0.75 4.76 4.70 1b86A1 ASN 78 HB2 -0.03 0.09 0.08 -0.04 2.88 2.97 1b86A1 ASN 78 HB3 -0.04 0.02 0.02 -0.04 2.79 2.75 1b86A1 ASN 78 HD21 -0.01 0.02 0.00 -0.04 7.03 7.01 1b86A1 ASN 78 HD22 -0.01 0.05 0.05 -0.04 7.74 7.78 1b86A1 ALA 79 H -0.04 0.50 -0.10 -0.55 8.40 8.22 1b86A1 ALA 79 HA -0.13 -0.02 0.41 -0.75 4.34 3.85 1b86A1 ALA 79 HB3 -0.03 0.04 0.14 -0.04 1.41 1.51 1b86A1 LEU 80 H -0.03 0.43 -0.37 -0.55 8.37 7.85 1b86A1 LEU 80 HA -0.01 0.08 0.75 -0.75 4.35 4.41 1b86A1 LEU 80 HB2 -0.05 0.06 -0.03 -0.04 1.64 1.58 1b86A1 LEU 80 HB3 -0.04 -0.11 0.11 -0.04 1.64 1.56 1b86A1 LEU 80 HG -0.02 0.12 -0.04 -0.04 1.64 1.67 1b86A1 LEU 80 HD13 -0.08 -0.02 -0.02 -0.04 0.93 0.76 1b86A1 LEU 80 HD23 -0.02 0.02 -0.09 -0.04 0.89 0.77 1b86A1 SER 81 H -0.02 0.49 -0.11 -0.55 8.46 8.26 1b86A1 SER 81 HA -0.02 0.10 0.31 -0.75 4.49 4.12 1b86A1 SER 81 HB2 -0.01 -0.03 -0.06 -0.04 3.95 3.81 1b86A1 SER 81 HB3 -0.01 0.07 0.17 -0.04 3.93 4.12 1b86A1 ALA 82 H -0.00 0.20 -0.20 -0.55 8.40 7.85 1b86A1 ALA 82 HA 0.02 0.05 0.47 -0.75 4.34 4.12 1b86A1 ALA 82 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 1b86A1 LEU 83 H 0.02 0.22 -0.25 -0.55 8.37 7.81 1b86A1 LEU 83 HA 0.15 0.01 0.46 -0.75 4.35 4.21 1b86A1 LEU 83 HB2 0.03 0.00 0.15 -0.04 1.64 1.78 1b86A1 LEU 83 HB3 0.00 0.07 0.02 -0.04 1.64 1.69 1b86A1 LEU 83 HG 0.10 -0.01 0.00 -0.04 1.64 1.69 1b86A1 LEU 83 HD13 0.17 -0.01 -0.01 -0.04 0.93 1.04 1b86A1 LEU 83 HD23 0.03 0.01 0.01 -0.04 0.89 0.90 1b86A1 SER 84 H -0.00 0.42 -0.19 -0.55 8.46 8.13 1b86A1 SER 84 HA -0.00 0.13 0.55 -0.75 4.49 4.41 1b86A1 SER 84 HB2 -0.05 0.01 -0.10 -0.04 3.95 3.77 1b86A1 SER 84 HB3 -0.04 0.03 0.01 -0.04 3.93 3.88 1b86A1 ASP 85 H -0.02 0.76 -0.07 -0.55 8.40 8.52 1b86A1 ASP 85 HA -0.28 0.03 0.42 -0.75 4.63 4.05 1b86A1 ASP 85 HB2 0.01 0.16 0.25 -0.04 2.71 3.09 1b86A1 ASP 85 HB3 0.05 -0.05 0.05 -0.04 2.70 2.72 1b86A1 LEU 86 H 0.01 0.47 -0.07 -0.55 8.37 8.23 1b86A1 LEU 86 HA -0.02 -0.01 0.37 -0.75 4.35 3.94 1b86A1 LEU 86 HB2 0.04 0.04 0.13 -0.04 1.64 1.81 1b86A1 LEU 86 HB3 0.15 0.20 0.16 -0.04 1.64 2.11 1b86A1 LEU 86 HG -0.19 -0.06 -0.32 -0.04 1.64 1.03 1b86A1 LEU 86 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.88 1b86A1 LEU 86 HD23 0.06 0.00 -0.01 -0.04 0.89 0.90 1b86A1 HIS 87 H 0.16 0.56 -0.19 -0.55 8.41 8.40 1b86A1 HIS 87 HA 0.02 -0.12 0.60 -0.75 4.63 4.38 1b86A1 HIS 87 HB2 0.11 0.23 0.22 -0.04 3.26 3.78 1b86A1 HIS 87 HB3 0.30 -0.05 0.07 -0.04 3.20 3.48 1b86A1 HIS 87 HD2 0.22 -0.03 -0.02 -0.04 6.97 7.10 1b86A1 HIS 87 HE1 0.10 -0.05 -0.01 -0.04 7.75 7.75 1b86A1 ALA 88 H -0.21 0.65 -0.05 -0.55 8.40 8.25 1b86A1 ALA 88 HA -1.30 -0.02 0.35 -0.75 4.34 2.61 1b86A1 ALA 88 HB3 -0.57 0.03 -0.08 -0.04 1.41 0.75 1b86A1 HIS 89 H -0.32 0.51 -0.07 -0.55 8.41 7.97 1b86A1 HIS 89 HA -0.12 0.28 1.06 -0.75 4.63 5.09 1b86A1 HIS 89 HB2 -0.05 -0.02 -0.06 -0.04 3.26 3.09 1b86A1 HIS 89 HB3 -0.05 -0.06 0.03 -0.04 3.20 3.07 1b86A1 HIS 89 HD2 -0.03 -0.10 -0.01 -0.04 6.97 6.79 1b86A1 HIS 89 HE1 -0.05 0.15 -0.03 -0.04 7.75 7.77 1b86A1 LYS 90 H -0.05 0.40 0.04 -0.55 8.42 8.26 1b86A1 LYS 90 HA -0.01 0.17 0.90 -0.75 4.32 4.62 1b86A1 LYS 90 HB2 -0.04 0.07 0.23 -0.04 1.87 2.08 1b86A1 LYS 90 HB3 -0.03 -0.04 0.02 -0.04 1.79 1.69 1b86A1 LYS 90 HG2 0.03 -0.05 -0.18 -0.04 1.46 1.22 1b86A1 LYS 90 HG3 0.00 -0.06 -0.02 -0.04 1.46 1.34 1b86A1 LYS 90 HD2 -0.01 -0.02 0.07 -0.04 1.69 1.69 1b86A1 LYS 90 HD3 0.02 0.37 -0.17 -0.04 1.68 1.86 1b86A1 LYS 90 HE2 -0.00 -0.05 -0.01 -0.04 2.99 2.88 1b86A1 LYS 90 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.97 1b86A1 LEU 91 H -0.10 0.36 0.24 -0.55 8.37 8.32 1b86A1 LEU 91 HA -0.07 0.10 0.54 -0.75 4.35 4.17 1b86A1 LEU 91 HB2 -0.10 -0.02 0.15 -0.04 1.64 1.63 1b86A1 LEU 91 HB3 -0.14 -0.01 0.06 -0.04 1.64 1.51 1b86A1 LEU 91 HG -0.20 0.11 0.08 -0.04 1.64 1.59 1b86A1 LEU 91 HD13 -0.69 -0.02 -0.04 -0.04 0.93 0.14 1b86A1 LEU 91 HD23 -0.15 0.01 -0.03 -0.04 0.89 0.67 1b86A1 ARG 92 H -0.06 0.32 -0.14 -0.55 8.46 8.02 1b86A1 ARG 92 HA -0.07 0.10 0.26 -0.75 4.34 3.88 1b86A1 ARG 92 HB2 0.05 0.01 -0.00 -0.04 1.90 1.92 1b86A1 ARG 92 HB3 0.00 -0.02 0.02 -0.04 1.80 1.76 1b86A1 ARG 92 HG2 -0.05 -0.13 -0.71 -0.04 1.67 0.74 1b86A1 ARG 92 HG3 -0.01 0.15 -0.53 -0.04 1.67 1.24 1b86A1 ARG 92 HD2 -0.01 -0.09 -0.06 -0.04 3.22 3.02 1b86A1 ARG 92 HD3 -0.02 0.11 -0.10 -0.04 3.22 3.17 1b86A1 VAL 93 H 0.22 0.12 -0.16 -0.55 8.24 7.86 1b86A1 VAL 93 HA -0.19 0.07 0.39 -0.75 4.13 3.65 1b86A1 VAL 93 HB 0.20 -0.01 0.01 -0.04 2.12 2.28 1b86A1 VAL 93 HG13 -0.52 -0.01 -0.24 -0.04 0.97 0.16 1b86A1 VAL 93 HG23 -0.28 -0.01 -0.08 -0.04 0.95 0.55 1b86A1 ASP 94 H 0.17 0.14 0.14 -0.55 8.40 8.30 1b86A1 ASP 94 HA 0.15 0.17 0.43 -0.75 4.63 4.62 1b86A1 ASP 94 HB2 0.19 0.11 0.14 -0.04 2.71 3.11 1b86A1 ASP 94 HB3 0.14 -0.12 0.09 -0.04 2.70 2.77 1b86A1 PRO 95 HA 0.02 0.10 0.33 -0.51 4.44 4.37 1b86A1 PRO 95 HB2 -0.07 -0.06 0.10 -0.04 2.28 2.22 1b86A1 PRO 95 HB3 -0.17 0.05 0.05 -0.04 2.02 1.91 1b86A1 PRO 95 HG2 -0.24 0.05 0.09 -0.04 2.03 1.89 1b86A1 PRO 95 HG3 -0.67 0.11 0.13 -0.04 2.03 1.57 1b86A1 PRO 95 HD2 -0.01 0.05 0.19 -0.04 3.68 3.87 1b86A1 PRO 95 HD3 -0.02 0.28 0.25 -0.04 3.65 4.13 1b86A1 VAL 96 H 0.03 0.11 -0.42 -0.55 8.24 7.40 1b86A1 VAL 96 HA 0.00 0.03 0.34 -0.75 4.13 3.75 1b86A1 VAL 96 HB 0.01 -0.01 0.07 -0.04 2.12 2.15 1b86A1 VAL 96 HG13 0.03 0.00 -0.09 -0.04 0.97 0.87 1b86A1 VAL 96 HG23 -0.02 0.01 -0.02 -0.04 0.95 0.88 1b86A1 ASN 97 H 0.00 0.88 -0.20 -0.55 8.53 8.67 1b86A1 ASN 97 HA -0.09 0.02 0.42 -0.75 4.76 4.35 1b86A1 ASN 97 HB2 -0.31 0.12 -0.03 -0.04 2.88 2.61 1b86A1 ASN 97 HB3 -0.16 -0.04 0.05 -0.04 2.79 2.60 1b86A1 ASN 97 HD21 0.14 0.02 -0.11 -0.04 7.03 7.04 1b86A1 ASN 97 HD22 0.06 -0.03 -0.08 -0.04 7.74 7.66 1b86A1 PHE 98 H 0.22 0.62 -0.25 -0.55 8.34 8.38 1b86A1 PHE 98 HA -0.06 0.04 0.46 -0.75 4.62 4.30 1b86A1 PHE 98 HB2 -0.11 0.18 0.07 -0.04 3.15 3.25 1b86A1 PHE 98 HB3 -0.10 -0.06 -0.03 -0.04 3.06 2.83 1b86A1 PHE 98 HD2 -0.12 0.07 -0.01 -0.04 7.28 7.18 1b86A1 PHE 98 HE2 -0.15 0.08 -0.17 -0.04 7.38 7.10 1b86A1 PHE 98 HZ 0.10 0.01 -0.09 -0.04 7.32 7.30 1b86A1 LYS 99 H 0.06 0.42 -0.08 -0.55 8.42 8.26 1b86A1 LYS 99 HA 0.01 0.04 0.53 -0.75 4.32 4.14 1b86A1 LYS 99 HB2 -0.06 0.13 0.03 -0.04 1.87 1.94 1b86A1 LYS 99 HB3 -0.04 -0.03 0.04 -0.04 1.79 1.71 1b86A1 LYS 99 HG2 -0.02 0.02 0.01 -0.04 1.46 1.43 1b86A1 LYS 99 HG3 -0.02 -0.02 0.00 -0.04 1.46 1.39 1b86A1 LYS 99 HD2 0.05 -0.19 -0.06 -0.04 1.69 1.45 1b86A1 LYS 99 HD3 -0.00 0.06 -0.06 -0.04 1.68 1.64 1b86A1 LYS 99 HE2 -0.04 0.01 -0.05 -0.04 2.99 2.86 1b86A1 LYS 99 HE3 -0.02 -0.03 -0.10 -0.04 2.99 2.80 1b86A1 LEU 100 H -0.14 0.25 -0.38 -0.55 8.37 7.55 1b86A1 LEU 100 HA -0.38 0.08 0.54 -0.75 4.35 3.84 1b86A1 LEU 100 HB2 -0.22 0.15 0.06 -0.04 1.64 1.59 1b86A1 LEU 100 HB3 -0.70 0.00 -0.03 -0.04 1.64 0.87 1b86A1 LEU 100 HG -0.22 0.08 -0.01 -0.04 1.64 1.45 1b86A1 LEU 100 HD13 -0.24 -0.00 -0.04 -0.04 0.93 0.60 1b86A1 LEU 100 HD23 -0.69 0.01 -0.10 -0.04 0.89 0.07 1b86A1 LEU 101 H -0.11 0.34 -0.06 -0.55 8.37 8.00 1b86A1 LEU 101 HA -0.02 0.10 0.68 -0.75 4.35 4.36 1b86A1 LEU 101 HB2 -0.10 0.04 0.07 -0.04 1.64 1.61 1b86A1 LEU 101 HB3 -0.12 0.07 0.16 -0.04 1.64 1.71 1b86A1 LEU 101 HG -0.02 -0.01 -0.36 -0.04 1.64 1.21 1b86A1 LEU 101 HD13 -0.06 -0.02 -0.08 -0.04 0.93 0.73 1b86A1 LEU 101 HD23 -0.04 0.00 -0.07 -0.04 0.89 0.74 1b86A1 SER 102 H 0.00 0.67 -0.04 -0.55 8.46 8.55 1b86A1 SER 102 HA 0.04 -0.02 0.34 -0.75 4.49 4.09 1b86A1 SER 102 HB2 0.04 0.10 0.03 -0.04 3.95 4.07 1b86A1 SER 102 HB3 0.04 -0.08 -0.01 -0.04 3.93 3.84 1b86A1 HIS 103 H 0.11 0.26 -0.74 -0.55 8.41 7.49 1b86A1 HIS 103 HA 0.06 0.01 0.43 -0.75 4.63 4.38 1b86A1 HIS 103 HB2 0.03 0.04 0.08 -0.04 3.26 3.37 1b86A1 HIS 103 HB3 0.02 0.16 0.11 -0.04 3.20 3.45 1b86A1 HIS 103 HD2 0.09 -0.02 0.01 -0.04 6.97 7.01 1b86A1 HIS 103 HE1 0.15 0.01 -0.05 -0.04 7.75 7.82 1b86A1 CYS 104 H 0.07 0.42 -0.05 -0.55 8.50 8.38 1b86A1 CYS 104 HA -0.14 0.01 0.49 -0.75 4.58 4.18 1b86A1 CYS 104 HB2 0.01 0.06 0.21 -0.04 2.97 3.21 1b86A1 CYS 104 HB3 -0.03 0.01 0.16 -0.04 2.97 3.08 1b86A1 LEU 105 H 0.00 0.41 -0.55 -0.55 8.37 7.69 1b86A1 LEU 105 HA 0.02 0.02 0.42 -0.75 4.35 4.06 1b86A1 LEU 105 HB2 0.05 0.15 0.05 -0.04 1.64 1.85 1b86A1 LEU 105 HB3 0.11 0.01 -0.08 -0.04 1.64 1.64 1b86A1 LEU 105 HG 0.17 -0.03 -0.06 -0.04 1.64 1.68 1b86A1 LEU 105 HD13 0.08 -0.01 -0.05 -0.04 0.93 0.91 1b86A1 LEU 105 HD23 0.05 -0.00 -0.14 -0.04 0.89 0.76 1b86A1 LEU 106 H 0.02 0.47 -0.05 -0.55 8.37 8.26 1b86A1 LEU 106 HA 0.03 -0.02 0.47 -0.75 4.35 4.07 1b86A1 LEU 106 HB2 0.08 0.23 0.26 -0.04 1.64 2.17 1b86A1 LEU 106 HB3 0.03 0.04 0.09 -0.04 1.64 1.75 1b86A1 LEU 106 HG 0.18 -0.02 0.01 -0.04 1.64 1.77 1b86A1 LEU 106 HD13 0.24 -0.01 -0.05 -0.04 0.93 1.07 1b86A1 LEU 106 HD23 0.23 0.01 -0.02 -0.04 0.89 1.07 1b86A1 VAL 107 H -0.19 0.59 -0.18 -0.55 8.24 7.91 1b86A1 VAL 107 HA -0.25 0.02 0.41 -0.75 4.13 3.55 1b86A1 VAL 107 HB -0.21 0.12 0.13 -0.04 2.12 2.13 1b86A1 VAL 107 HG13 -0.15 -0.01 -0.08 -0.04 0.97 0.69 1b86A1 VAL 107 HG23 -0.35 0.02 0.01 -0.04 0.95 0.59 1b86A1 THR 108 H -0.13 0.52 -0.18 -0.55 8.28 7.94 1b86A1 THR 108 HA -0.11 -0.00 0.35 -0.75 4.39 3.87 1b86A1 THR 108 HB -0.07 0.03 0.10 -0.04 4.32 4.34 1b86A1 THR 108 HG23 -0.11 0.04 -0.03 -0.04 1.22 1.08 1b86A1 LEU 109 H -0.16 0.62 -0.20 -0.55 8.37 8.08 1b86A1 LEU 109 HA -0.28 -0.02 0.38 -0.75 4.35 3.67 1b86A1 LEU 109 HB2 -0.14 0.10 0.07 -0.04 1.64 1.63 1b86A1 LEU 109 HB3 -0.03 -0.07 -0.07 -0.04 1.64 1.43 1b86A1 LEU 109 HG 0.06 0.17 0.00 -0.04 1.64 1.83 1b86A1 LEU 109 HD13 0.28 -0.03 -0.10 -0.04 0.93 1.04 1b86A1 LEU 109 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.76 1b86A1 ALA 110 H -0.54 0.57 -0.24 -0.55 8.40 7.64 1b86A1 ALA 110 HA -1.19 -0.02 0.41 -0.75 4.34 2.79 1b86A1 ALA 110 HB3 -0.77 0.04 0.12 -0.04 1.41 0.75 1b86A1 ALA 111 H -0.31 0.62 -0.33 -0.55 8.40 7.84 1b86A1 ALA 111 HA -0.23 0.02 0.28 -0.75 4.34 3.65 1b86A1 ALA 111 HB3 -0.28 -0.01 0.06 -0.04 1.41 1.14 1b86A1 HIS 112 H -0.22 0.25 -0.47 -0.55 8.41 7.42 1b86A1 HIS 112 HA -0.16 0.10 0.79 -0.75 4.63 4.60 1b86A1 HIS 112 HB2 -0.67 0.06 0.01 -0.04 3.26 2.63 1b86A1 HIS 112 HB3 -0.38 -0.06 -0.03 -0.04 3.20 2.69 1b86A1 HIS 112 HD2 -0.47 0.24 -0.04 -0.04 6.97 6.66 1b86A1 HIS 112 HE1 0.04 -0.05 -0.03 -0.04 7.75 7.66 1b86A1 LEU 113 H -0.12 0.50 -0.11 -0.55 8.37 8.10 1b86A1 LEU 113 HA -0.01 0.08 0.73 -0.75 4.35 4.40 1b86A1 LEU 113 HB2 -0.02 0.29 0.11 -0.04 1.64 1.98 1b86A1 LEU 113 HB3 0.05 -0.21 0.15 -0.04 1.64 1.59 1b86A1 LEU 113 HG -0.08 0.00 -0.05 -0.04 1.64 1.47 1b86A1 LEU 113 HD13 0.07 -0.02 -0.05 -0.04 0.93 0.89 1b86A1 LEU 113 HD23 0.02 0.02 -0.15 -0.04 0.89 0.74 1b86A1 PRO 114 HA -0.01 0.19 0.43 -0.51 4.44 4.54 1b86A1 PRO 114 HB2 -0.01 -0.00 -0.05 -0.04 2.28 2.18 1b86A1 PRO 114 HB3 -0.03 0.08 0.05 -0.04 2.02 2.08 1b86A1 PRO 114 HG2 -0.02 -0.08 0.05 -0.04 2.03 1.94 1b86A1 PRO 114 HG3 -0.04 0.09 -0.00 -0.04 2.03 2.03 1b86A1 PRO 114 HD2 -0.04 0.34 -0.59 -0.04 3.68 3.35 1b86A1 PRO 114 HD3 -0.08 0.20 -0.31 -0.04 3.65 3.42 1b86A1 ALA 115 H 0.01 0.13 -0.18 -0.55 8.40 7.82 1b86A1 ALA 115 HA 0.03 0.07 0.33 -0.75 4.34 4.01 1b86A1 ALA 115 HB3 0.01 0.01 -0.01 -0.04 1.41 1.38 1b86A1 GLU 116 H 0.05 0.18 -0.25 -0.55 8.60 8.03 1b86A1 GLU 116 HA 0.04 0.13 0.72 -0.75 4.29 4.43 1b86A1 GLU 116 HB2 0.09 -0.00 -0.09 -0.04 2.09 2.05 1b86A1 GLU 116 HB3 0.05 -0.01 0.06 -0.04 1.99 2.05 1b86A1 GLU 116 HG2 0.05 0.05 0.06 -0.04 2.34 2.46 1b86A1 GLU 116 HG3 0.04 0.03 0.03 -0.04 2.34 2.41 1b86A1 PHE 117 H 0.17 0.49 -0.22 -0.55 8.34 8.23 1b86A1 PHE 117 HA 0.02 0.01 0.63 -0.75 4.62 4.52 1b86A1 PHE 117 HB2 -0.03 0.09 0.02 -0.04 3.15 3.19 1b86A1 PHE 117 HB3 -0.02 0.11 0.21 -0.04 3.06 3.31 1b86A1 PHE 117 HD2 -0.03 -0.00 -0.06 -0.04 7.28 7.16 1b86A1 PHE 117 HE2 -0.20 -0.04 -0.04 -0.04 7.38 7.06 1b86A1 PHE 117 HZ -0.68 -0.04 -0.04 -0.04 7.32 6.52 1b86A1 THR 118 H -0.03 0.47 0.00 -0.55 8.28 8.18 1b86A1 THR 118 HA -0.02 0.14 0.46 -0.75 4.39 4.22 1b86A1 THR 118 HB -0.04 0.23 0.20 -0.04 4.32 4.67 1b86A1 THR 118 HG23 -0.04 -0.57 -0.04 -0.04 1.22 0.54 1b86A1 PRO 119 HA -0.08 0.13 0.32 -0.51 4.44 4.30 1b86A1 PRO 119 HB2 -0.04 -0.03 0.10 -0.04 2.28 2.27 1b86A1 PRO 119 HB3 -0.05 0.08 0.09 -0.04 2.02 2.10 1b86A1 PRO 119 HG2 -0.02 0.05 0.11 -0.04 2.03 2.14 1b86A1 PRO 119 HG3 -0.01 0.11 0.11 -0.04 2.03 2.20 1b86A1 PRO 119 HD2 -0.02 0.07 0.21 -0.04 3.68 3.90 1b86A1 PRO 119 HD3 -0.01 0.25 0.25 -0.04 3.65 4.10 1b86A1 ALA 120 H -0.05 0.18 0.00 -0.55 8.40 7.99 1b86A1 ALA 120 HA -0.04 0.06 0.46 -0.75 4.34 4.06 1b86A1 ALA 120 HB3 -0.03 0.01 0.06 -0.04 1.41 1.42 1b86A1 VAL 121 H -0.07 0.10 -0.26 -0.55 8.24 7.46 1b86A1 VAL 121 HA -0.02 0.02 0.53 -0.75 4.13 3.90 1b86A1 VAL 121 HB -0.06 0.05 0.22 -0.04 2.12 2.29 1b86A1 VAL 121 HG13 0.03 0.01 -0.12 -0.04 0.97 0.84 1b86A1 VAL 121 HG23 0.00 -0.01 0.10 -0.04 0.95 1.00 1b86A1 HIS 122 H -0.23 0.64 -0.13 -0.55 8.41 8.15 1b86A1 HIS 122 HA -0.50 0.02 0.34 -0.75 4.63 3.74 1b86A1 HIS 122 HB2 -1.13 0.10 -0.06 -0.04 3.26 2.13 1b86A1 HIS 122 HB3 -0.32 0.08 0.13 -0.04 3.20 3.05 1b86A1 HIS 122 HD2 -0.03 0.02 -0.07 -0.04 6.97 6.85 1b86A1 HIS 122 HE1 0.14 -0.01 -0.05 -0.04 7.75 7.79 1b86A1 ALA 123 H -0.07 0.59 -0.11 -0.55 8.40 8.27 1b86A1 ALA 123 HA -0.04 0.01 0.51 -0.75 4.34 4.06 1b86A1 ALA 123 HB3 -0.06 0.05 0.15 -0.04 1.41 1.52 1b86A1 SER 124 H 0.00 0.50 -0.17 -0.55 8.46 8.24 1b86A1 SER 124 HA 0.05 -0.04 0.34 -0.75 4.49 4.08 1b86A1 SER 124 HB2 0.02 0.15 0.17 -0.04 3.95 4.25 1b86A1 SER 124 HB3 0.02 0.01 0.13 -0.04 3.93 4.05 1b86A1 LEU 125 H 0.10 0.46 -0.17 -0.55 8.37 8.21 1b86A1 LEU 125 HA 0.24 -0.01 0.50 -0.75 4.35 4.31 1b86A1 LEU 125 HB2 0.20 0.10 0.14 -0.04 1.64 2.04 1b86A1 LEU 125 HB3 0.25 -0.03 0.00 -0.04 1.64 1.82 1b86A1 LEU 125 HG 0.13 0.04 0.02 -0.04 1.64 1.78 1b86A1 LEU 125 HD13 0.28 -0.00 -0.07 -0.04 0.93 1.10 1b86A1 LEU 125 HD23 0.21 -0.02 0.01 -0.04 0.89 1.05 1b86A1 ASP 126 H 0.16 0.59 -0.24 -0.55 8.40 8.37 1b86A1 ASP 126 HA 0.14 -0.01 0.42 -0.75 4.63 4.43 1b86A1 ASP 126 HB2 0.24 0.12 0.14 -0.04 2.71 3.16 1b86A1 ASP 126 HB3 0.08 0.09 0.14 -0.04 2.70 2.97 1b86A1 LYS 127 H 0.09 0.51 -0.12 -0.55 8.42 8.33 1b86A1 LYS 127 HA 0.03 0.06 0.40 -0.75 4.32 4.05 1b86A1 LYS 127 HB2 0.07 0.04 0.07 -0.04 1.87 2.01 1b86A1 LYS 127 HB3 0.04 0.01 -0.06 -0.04 1.79 1.73 1b86A1 LYS 127 HG2 0.01 0.00 0.00 -0.04 1.46 1.44 1b86A1 LYS 127 HG3 0.03 0.10 0.02 -0.04 1.46 1.57 1b86A1 LYS 127 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.60 1b86A1 LYS 127 HD3 0.03 -0.11 -0.01 -0.04 1.68 1.54 1b86A1 LYS 127 HE2 0.03 -0.07 -0.12 -0.04 2.99 2.78 1b86A1 LYS 127 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 1b86A1 PHE 128 H 0.21 0.55 -0.24 -0.55 8.34 8.30 1b86A1 PHE 128 HA -0.02 -0.02 0.43 -0.75 4.62 4.26 1b86A1 PHE 128 HB2 0.00 0.06 0.12 -0.04 3.15 3.29 1b86A1 PHE 128 HB3 0.01 0.16 0.28 -0.04 3.06 3.46 1b86A1 PHE 128 HD2 -0.05 0.01 -0.02 -0.04 7.28 7.18 1b86A1 PHE 128 HE2 -0.24 0.02 -0.09 -0.04 7.38 7.02 1b86A1 PHE 128 HZ -0.24 0.01 -0.13 -0.04 7.32 6.92 1b86A1 LEU 129 H 0.07 0.74 0.04 -0.55 8.37 8.66 1b86A1 LEU 129 HA -0.36 -0.03 0.46 -0.75 4.35 3.67 1b86A1 LEU 129 HB2 0.03 0.10 0.08 -0.04 1.64 1.81 1b86A1 LEU 129 HB3 -0.02 -0.08 -0.01 -0.04 1.64 1.49 1b86A1 LEU 129 HG 0.16 0.11 0.09 -0.04 1.64 1.96 1b86A1 LEU 129 HD13 0.11 -0.02 0.00 -0.04 0.93 0.98 1b86A1 LEU 129 HD23 -0.07 -0.03 -0.00 -0.04 0.89 0.75 1b86A1 ALA 130 H -0.04 0.40 -0.50 -0.55 8.40 7.71 1b86A1 ALA 130 HA -0.06 0.00 0.46 -0.75 4.34 3.98 1b86A1 ALA 130 HB3 -0.03 0.07 0.09 -0.04 1.41 1.51 1b86A1 SER 131 H -0.15 0.54 -0.20 -0.55 8.46 8.11 1b86A1 SER 131 HA -0.11 0.06 0.69 -0.75 4.49 4.37 1b86A1 SER 131 HB2 -0.08 -0.08 0.03 -0.04 3.95 3.78 1b86A1 SER 131 HB3 -0.06 0.01 0.07 -0.04 3.93 3.92 1b86A1 VAL 132 H -0.39 0.57 -0.02 -0.55 8.24 7.86 1b86A1 VAL 132 HA -0.21 0.02 0.51 -0.75 4.13 3.69 1b86A1 VAL 132 HB -0.37 0.18 0.18 -0.04 2.12 2.07 1b86A1 VAL 132 HG13 -0.17 -0.02 -0.15 -0.04 0.97 0.59 1b86A1 VAL 132 HG23 -0.68 0.02 0.00 -0.04 0.95 0.25 1b86A1 SER 133 H -0.16 0.54 -0.18 -0.55 8.46 8.11 1b86A1 SER 133 HA -0.23 0.01 0.35 -0.75 4.49 3.86 1b86A1 SER 133 HB2 -0.12 0.10 -0.04 -0.04 3.95 3.85 1b86A1 SER 133 HB3 -0.09 -0.09 -0.02 -0.04 3.93 3.69 1b86A1 THR 134 H -0.17 0.37 -0.34 -0.55 8.28 7.59 1b86A1 THR 134 HA -0.20 0.02 0.45 -0.75 4.39 3.91 1b86A1 THR 134 HB -0.11 0.08 0.17 -0.04 4.32 4.42 1b86A1 THR 134 HG23 -0.09 -0.02 -0.13 -0.04 1.22 0.94 1b86A1 VAL 135 H -0.16 0.43 -0.28 -0.55 8.24 7.69 1b86A1 VAL 135 HA -0.09 0.02 0.39 -0.75 4.13 3.70 1b86A1 VAL 135 HB -0.13 0.15 0.17 -0.04 2.12 2.27 1b86A1 VAL 135 HG13 -0.07 -0.01 -0.20 -0.04 0.97 0.65 1b86A1 VAL 135 HG23 -0.08 0.04 -0.03 -0.04 0.95 0.84 1b86A1 LEU 136 H -0.21 0.50 -0.10 -0.55 8.37 8.00 1b86A1 LEU 136 HA -0.13 -0.03 0.26 -0.75 4.35 3.70 1b86A1 LEU 136 HB2 -0.48 0.07 0.07 -0.04 1.64 1.26 1b86A1 LEU 136 HB3 -0.28 -0.04 0.03 -0.04 1.64 1.32 1b86A1 LEU 136 HG -0.16 0.23 0.04 -0.04 1.64 1.71 1b86A1 LEU 136 HD13 -0.07 -0.03 -0.08 -0.04 0.93 0.71 1b86A1 LEU 136 HD23 -0.16 -0.01 -0.13 -0.04 0.89 0.55 1b86A1 THR 137 H -0.31 0.32 -0.65 -0.55 8.28 7.09 1b86A1 THR 137 HA -0.08 0.23 0.93 -0.75 4.39 4.71 1b86A1 THR 137 HB -0.73 -0.08 0.15 -0.04 4.32 3.62 1b86A1 THR 137 HG23 -0.99 0.04 -0.04 -0.04 1.22 0.18 1b86A1 SER 138 H -0.09 0.46 -0.25 -0.55 8.46 8.04 1b86A1 SER 138 HA -0.05 0.03 0.47 -0.75 4.49 4.19 1b86A1 SER 138 HB2 -0.03 -0.11 0.10 -0.04 3.95 3.87 1b86A1 SER 138 HB3 -0.07 0.13 0.22 -0.04 3.93 4.18 1b86A1 LYS 139 H 0.07 0.19 -0.39 -0.55 8.42 7.74 1b86A1 LYS 139 HA 0.04 0.20 0.88 -0.75 4.32 4.69 1b86A1 LYS 139 HB2 -0.09 0.08 -0.09 -0.04 1.87 1.73 1b86A1 LYS 139 HB3 -0.03 0.02 0.10 -0.04 1.79 1.83 1b86A1 LYS 139 HG2 0.02 0.01 -0.06 -0.04 1.46 1.39 1b86A1 LYS 139 HG3 -0.01 -0.04 -0.33 -0.04 1.46 1.04 1b86A1 LYS 139 HD2 -0.04 -0.01 -0.15 -0.04 1.69 1.44 1b86A1 LYS 139 HD3 -0.02 -0.00 -0.08 -0.04 1.68 1.54 1b86A1 LYS 139 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1b86A1 LYS 139 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.90 1b86A1 TYR 140 H 0.24 0.32 -0.37 -0.55 8.29 7.93 1b86A1 TYR 140 HA -0.00 0.12 0.33 -0.75 4.56 4.25 1b86A1 TYR 140 HB2 -0.03 0.09 0.12 -0.04 3.06 3.20 1b86A1 TYR 140 HB3 0.01 -0.02 -0.08 -0.04 2.98 2.85 1b86A1 TYR 140 HD2 -0.03 -0.11 -0.03 -0.04 7.15 6.94 1b86A1 TYR 140 HE2 0.01 0.09 -0.13 -0.04 6.85 6.78 1b86A1 ARG 141 H 0.12 0.03 -0.23 -0.55 8.46 7.83 1b86A1 ARG 141 HA 0.07 0.23 0.30 -0.75 4.34 4.18 1b86A1 ARG 141 HB2 0.05 0.01 0.05 -0.04 1.90 1.97 1b86A1 ARG 141 HB3 0.09 0.13 -0.17 -0.04 1.80 1.80 1b86A1 ARG 141 HG2 0.06 -0.01 -0.04 -0.04 1.67 1.64 1b86A1 ARG 141 HG3 0.04 -0.00 0.00 -0.04 1.67 1.66 1b86A1 ARG 141 HD2 0.04 -0.00 -0.02 -0.04 3.22 3.20 1b86A1 ARG 141 HD3 0.07 0.02 -0.07 -0.04 3.22 3.20