============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 33 0.840 53.004 -5.047 -16.005 -99.200 -91.000 PHE 38 1.000 38.237 2.375 -17.657 -99.200 -91.000 PHE 43 1.000 37.282 10.542 -28.081 -99.200 -91.000 HIS 91 0.900 41.894 10.124 -13.826 -99.200 -91.000 TYR 100 0.840 34.949 14.579 -5.665 -99.200 -91.000 TRP 107 1.040 29.535 -1.674 -12.808 -99.200 -91.000 TRP6 107 1.020 28.353 -0.448 -11.190 -99.200 -91.000 HIS 150 0.900 39.447 14.336 -8.218 -99.200 -91.000 PHE 152 1.000 39.415 12.940 3.020 -99.200 -91.000 TYR 161 0.840 38.313 2.003 -6.666 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h86A1 LYS 2 HA -0.01 -0.07 0.22 -0.75 4.32 3.70 3h86A1 LYS 2 HB2 -0.00 0.02 0.02 -0.04 1.87 1.87 3h86A1 LYS 2 HB3 -0.00 -0.06 0.04 -0.04 1.79 1.73 3h86A1 LYS 2 HG2 0.00 -0.04 -0.06 -0.04 1.46 1.32 3h86A1 LYS 2 HG3 -0.01 -0.01 -0.54 -0.04 1.46 0.86 3h86A1 LYS 2 HD2 0.01 -0.05 -0.20 -0.04 1.69 1.41 3h86A1 LYS 2 HD3 0.00 0.09 -0.10 -0.04 1.68 1.63 3h86A1 LYS 2 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.88 3h86A1 LYS 2 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 3h86A1 ASN 3 H -0.02 0.12 0.10 -0.55 8.53 8.19 3h86A1 ASN 3 HA -0.05 0.13 0.91 -0.75 4.76 4.99 3h86A1 ASN 3 HB2 -0.03 0.00 0.09 -0.04 2.88 2.90 3h86A1 ASN 3 HB3 -0.04 0.11 -0.09 -0.04 2.79 2.73 3h86A1 ASN 3 HD21 -0.06 -0.04 -0.33 -0.04 7.03 6.56 3h86A1 ASN 3 HD22 -0.04 0.15 -0.42 -0.04 7.74 7.38 3h86A1 LYS 4 H -0.10 0.10 0.14 -0.55 8.42 8.00 3h86A1 LYS 4 HA 0.02 0.14 0.33 -0.75 4.32 4.05 3h86A1 LYS 4 HB2 -0.01 0.08 0.07 -0.04 1.87 1.97 3h86A1 LYS 4 HB3 0.04 -0.06 0.12 -0.04 1.79 1.85 3h86A1 LYS 4 HG2 0.12 -0.06 -0.17 -0.04 1.46 1.30 3h86A1 LYS 4 HG3 0.05 0.03 -0.07 -0.04 1.46 1.43 3h86A1 LYS 4 HD2 0.09 0.01 -0.03 -0.04 1.69 1.72 3h86A1 LYS 4 HD3 0.27 0.06 0.02 -0.04 1.68 1.98 3h86A1 LYS 4 HE2 0.12 -0.09 -0.05 -0.04 2.99 2.93 3h86A1 LYS 4 HE3 0.07 -0.07 -0.07 -0.04 2.99 2.88 3h86A1 VAL 5 H 0.03 0.31 0.24 -0.55 8.24 8.28 3h86A1 VAL 5 HA 0.08 0.18 1.14 -0.75 4.13 4.78 3h86A1 VAL 5 HB 0.03 -0.06 0.06 -0.04 2.12 2.10 3h86A1 VAL 5 HG13 0.04 -0.02 -0.07 -0.04 0.97 0.87 3h86A1 VAL 5 HG23 0.01 0.10 0.03 -0.04 0.95 1.05 3h86A1 VAL 6 H 0.14 0.42 0.19 -0.55 8.24 8.44 3h86A1 VAL 6 HA 0.04 0.13 1.11 -0.75 4.13 4.65 3h86A1 VAL 6 HB 0.02 -0.05 0.10 -0.04 2.12 2.15 3h86A1 VAL 6 HG13 -0.04 -0.01 -0.18 -0.04 0.97 0.71 3h86A1 VAL 6 HG23 0.05 0.01 -0.11 -0.04 0.95 0.86 3h86A1 VAL 7 H 0.01 0.67 0.40 -0.55 8.24 8.78 3h86A1 VAL 7 HA 0.01 0.30 0.98 -0.75 4.13 4.67 3h86A1 VAL 7 HB -0.00 0.07 0.19 -0.04 2.12 2.34 3h86A1 VAL 7 HG13 -0.02 -0.06 -0.21 -0.04 0.97 0.65 3h86A1 VAL 7 HG23 -0.01 0.00 -0.09 -0.04 0.95 0.81 3h86A1 VAL 8 H -0.00 0.40 0.30 -0.55 8.24 8.38 3h86A1 VAL 8 HA -0.01 0.18 0.97 -0.75 4.13 4.53 3h86A1 VAL 8 HB -0.01 -0.06 0.06 -0.04 2.12 2.06 3h86A1 VAL 8 HG13 -0.01 -0.02 -0.17 -0.04 0.97 0.73 3h86A1 VAL 8 HG23 -0.03 0.03 -0.37 -0.04 0.95 0.54 3h86A1 THR 9 H 0.01 0.61 0.31 -0.55 8.28 8.65 3h86A1 THR 9 HA 0.05 0.49 0.98 -0.75 4.39 5.16 3h86A1 THR 9 HB 0.09 -0.35 0.04 -0.04 4.32 4.06 3h86A1 THR 9 HG23 0.04 0.03 -0.53 -0.04 1.22 0.72 3h86A1 GLY 10 H 0.26 0.34 0.24 -0.55 8.43 8.72 3h86A1 GLY 10 HA2 -0.02 0.15 0.51 -0.51 4.01 4.14 3h86A1 GLY 10 HA3 0.03 -0.03 0.46 -0.51 4.01 3.96 3h86A1 VAL 11 H -0.09 0.16 0.17 -0.55 8.24 7.93 3h86A1 VAL 11 HA -0.20 0.11 0.38 -0.75 4.13 3.67 3h86A1 VAL 11 HB 0.10 0.07 0.14 -0.04 2.12 2.38 3h86A1 VAL 11 HG13 -0.33 0.01 0.06 -0.04 0.97 0.66 3h86A1 VAL 11 HG23 0.01 0.03 -0.13 -0.04 0.95 0.82 3h86A1 PRO 12 HA 0.07 -0.01 0.42 -0.51 4.44 4.41 3h86A1 PRO 12 HB2 0.02 -0.00 0.09 -0.04 2.28 2.35 3h86A1 PRO 12 HB3 0.04 0.05 0.09 -0.04 2.02 2.15 3h86A1 PRO 12 HG2 -0.02 0.06 0.13 -0.04 2.03 2.16 3h86A1 PRO 12 HG3 -0.03 0.08 0.14 -0.04 2.03 2.17 3h86A1 PRO 12 HD2 0.02 0.08 0.24 -0.04 3.68 3.98 3h86A1 PRO 12 HD3 -0.32 0.17 0.27 -0.04 3.65 3.74 3h86A1 GLY 13 H 0.04 0.08 0.10 -0.55 8.43 8.10 3h86A1 GLY 13 HA2 0.02 0.05 0.24 -0.51 4.01 3.81 3h86A1 GLY 13 HA3 0.02 0.20 0.73 -0.51 4.01 4.45 3h86A1 VAL 14 H 0.02 0.48 -0.23 -0.55 8.24 7.96 3h86A1 VAL 14 HA 0.01 0.09 0.23 -0.75 4.13 3.70 3h86A1 VAL 14 HB -0.00 -0.02 -0.07 -0.04 2.12 2.00 3h86A1 VAL 14 HG13 0.02 0.18 -0.07 -0.04 0.97 1.06 3h86A1 VAL 14 HG23 -0.00 0.03 -0.44 -0.04 0.95 0.49 3h86A1 GLY 15 H 0.03 -0.06 -0.02 -0.55 8.43 7.83 3h86A1 GLY 15 HA2 0.02 -0.02 0.10 -0.51 4.01 3.59 3h86A1 GLY 15 HA3 0.01 0.33 0.72 -0.51 4.01 4.55 3h86A1 GLY 16 H 0.03 -0.01 -0.03 -0.55 8.43 7.88 3h86A1 GLY 16 HA2 0.01 0.14 0.23 -0.51 4.01 3.88 3h86A1 GLY 16 HA3 0.03 0.12 0.14 -0.51 4.01 3.78 3h86A1 THR 17 H 0.02 -0.03 -0.39 -0.55 8.28 7.33 3h86A1 THR 17 HA 0.00 0.15 0.34 -0.75 4.39 4.12 3h86A1 THR 17 HB 0.01 -0.07 0.07 -0.04 4.32 4.29 3h86A1 THR 17 HG23 0.01 0.03 -0.09 -0.04 1.22 1.12 3h86A1 THR 18 H 0.01 0.07 -0.03 -0.55 8.28 7.78 3h86A1 THR 18 HA 0.00 0.03 0.38 -0.75 4.39 4.05 3h86A1 THR 18 HB 0.00 0.02 0.01 -0.04 4.32 4.32 3h86A1 THR 18 HG23 0.00 -0.01 0.05 -0.04 1.22 1.22 3h86A1 VAL 19 H -0.00 0.45 -0.58 -0.55 8.24 7.56 3h86A1 VAL 19 HA -0.01 -0.02 0.35 -0.75 4.13 3.70 3h86A1 VAL 19 HB -0.01 0.18 -0.03 -0.04 2.12 2.22 3h86A1 VAL 19 HG13 -0.02 -0.02 -0.40 -0.04 0.97 0.48 3h86A1 VAL 19 HG23 -0.01 0.06 -0.15 -0.04 0.95 0.81 3h86A1 THR 20 H -0.01 0.49 -0.05 -0.55 8.28 8.16 3h86A1 THR 20 HA -0.04 0.10 0.47 -0.75 4.39 4.16 3h86A1 THR 20 HB -0.01 -0.05 0.03 -0.04 4.32 4.25 3h86A1 THR 20 HG23 -0.04 0.02 -0.09 -0.04 1.22 1.06 3h86A1 GLN 21 H -0.01 0.46 0.01 -0.55 8.47 8.39 3h86A1 GLN 21 HA -0.00 0.02 0.36 -0.75 4.36 3.98 3h86A1 GLN 21 HB2 -0.00 0.08 0.12 -0.04 2.15 2.30 3h86A1 GLN 21 HB3 0.00 -0.01 -0.07 -0.04 2.02 1.90 3h86A1 GLN 21 HG2 0.00 0.01 -0.16 -0.04 2.40 2.21 3h86A1 GLN 21 HG3 0.00 -0.05 -0.07 -0.04 2.39 2.24 3h86A1 GLN 21 HE21 0.01 0.04 -0.04 -0.04 6.97 6.94 3h86A1 GLN 21 HE22 0.01 -0.07 -0.07 -0.04 7.69 7.52 3h86A1 LYS 22 H -0.01 0.54 -0.28 -0.55 8.42 8.12 3h86A1 LYS 22 HA -0.00 -0.01 0.21 -0.75 4.32 3.75 3h86A1 LYS 22 HB2 -0.01 0.07 0.12 -0.04 1.87 2.01 3h86A1 LYS 22 HB3 -0.01 -0.04 0.04 -0.04 1.79 1.74 3h86A1 LYS 22 HG2 -0.00 -0.06 0.01 -0.04 1.46 1.36 3h86A1 LYS 22 HG3 -0.00 0.35 0.12 -0.04 1.46 1.89 3h86A1 LYS 22 HD2 -0.00 -0.01 -0.07 -0.04 1.69 1.56 3h86A1 LYS 22 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.60 3h86A1 LYS 22 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 3h86A1 LYS 22 HE3 -0.00 -0.04 -0.04 -0.04 2.99 2.87 3h86A1 ALA 23 H -0.02 0.34 -0.29 -0.55 8.40 7.88 3h86A1 ALA 23 HA -0.03 -0.05 0.24 -0.75 4.34 3.75 3h86A1 ALA 23 HB3 -0.05 0.05 0.13 -0.04 1.41 1.49 3h86A1 MET 24 H -0.02 0.45 -0.56 -0.55 8.47 7.79 3h86A1 MET 24 HA -0.01 0.18 0.97 -0.75 4.52 4.91 3h86A1 MET 24 HB2 0.00 0.09 0.09 -0.04 2.15 2.28 3h86A1 MET 24 HB3 0.03 -0.02 -0.04 -0.04 2.03 1.96 3h86A1 MET 24 HG2 0.02 -0.01 -0.04 -0.04 2.63 2.56 3h86A1 MET 24 HG3 -0.06 0.00 -0.21 -0.04 2.56 2.26 3h86A1 MET 24 HE3 0.01 0.01 -0.08 -0.04 2.10 2.00 3h86A1 ASP 25 H 0.00 0.38 0.14 -0.55 8.40 8.37 3h86A1 ASP 25 HA 0.01 0.01 0.49 -0.75 4.63 4.38 3h86A1 ASP 25 HB2 0.00 0.06 0.15 -0.04 2.71 2.88 3h86A1 ASP 25 HB3 0.00 -0.01 0.04 -0.04 2.70 2.69 3h86A1 ILE 26 H 0.00 0.36 -0.28 -0.55 8.25 7.78 3h86A1 ILE 26 HA 0.00 -0.00 0.24 -0.75 4.18 3.67 3h86A1 ILE 26 HB -0.00 0.13 -0.06 -0.04 1.89 1.91 3h86A1 ILE 26 HG12 -0.00 -0.07 -0.01 -0.04 1.49 1.36 3h86A1 ILE 26 HG13 -0.00 0.30 0.04 -0.04 1.21 1.50 3h86A1 ILE 26 HG23 0.00 -0.01 -0.09 -0.04 0.93 0.79 3h86A1 ILE 26 HD13 -0.01 -0.03 -0.09 -0.04 0.88 0.71 3h86A1 LEU 27 H 0.01 0.18 -0.25 -0.55 8.37 7.76 3h86A1 LEU 27 HA 0.03 0.01 0.46 -0.75 4.35 4.08 3h86A1 LEU 27 HB2 0.03 -0.04 0.31 -0.04 1.64 1.89 3h86A1 LEU 27 HB3 0.08 0.20 0.13 -0.04 1.64 2.01 3h86A1 LEU 27 HG -0.00 -0.03 0.08 -0.04 1.64 1.64 3h86A1 LEU 27 HD13 -0.07 -0.01 -0.04 -0.04 0.93 0.77 3h86A1 LEU 27 HD23 0.05 -0.02 0.00 -0.04 0.89 0.88 3h86A1 SER 28 H 0.02 0.77 -0.07 -0.55 8.46 8.64 3h86A1 SER 28 HA 0.03 0.08 0.07 -0.75 4.49 3.91 3h86A1 SER 28 HB2 0.02 -0.06 0.04 -0.04 3.95 3.92 3h86A1 SER 28 HB3 0.03 -0.02 -0.03 -0.04 3.93 3.87 3h86A1 GLU 29 H 0.01 0.62 -0.17 -0.55 8.60 8.52 3h86A1 GLU 29 HA 0.01 0.09 0.74 -0.75 4.29 4.38 3h86A1 GLU 29 HB2 0.01 0.07 0.04 -0.04 2.09 2.17 3h86A1 GLU 29 HB3 0.01 -0.07 0.18 -0.04 1.99 2.07 3h86A1 GLU 29 HG2 0.01 -0.04 0.00 -0.04 2.34 2.26 3h86A1 GLU 29 HG3 0.01 -0.01 -0.08 -0.04 2.34 2.22 3h86A1 GLU 30 H 0.02 0.14 -0.77 -0.55 8.60 7.45 3h86A1 GLU 30 HA 0.01 0.04 0.39 -0.75 4.29 3.98 3h86A1 GLU 30 HB2 0.01 -0.10 0.19 -0.04 2.09 2.15 3h86A1 GLU 30 HB3 0.01 0.07 -0.09 -0.04 1.99 1.94 3h86A1 GLU 30 HG2 0.02 0.21 0.16 -0.04 2.34 2.68 3h86A1 GLU 30 HG3 0.02 -0.02 -0.07 -0.04 2.34 2.23 3h86A1 GLY 31 H 0.02 0.12 -0.19 -0.55 8.43 7.82 3h86A1 GLY 31 HA2 0.01 -0.04 0.27 -0.51 4.01 3.73 3h86A1 GLY 31 HA3 0.01 0.18 0.79 -0.51 4.01 4.48 3h86A1 LEU 32 H 0.04 0.23 0.02 -0.55 8.37 8.11 3h86A1 LEU 32 HA 0.01 0.12 0.71 -0.75 4.35 4.44 3h86A1 LEU 32 HB2 0.10 -0.01 0.13 -0.04 1.64 1.82 3h86A1 LEU 32 HB3 0.04 -0.00 -0.08 -0.04 1.64 1.55 3h86A1 LEU 32 HG 0.02 -0.05 -0.00 -0.04 1.64 1.57 3h86A1 LEU 32 HD13 0.06 0.01 0.03 -0.04 0.93 0.98 3h86A1 LEU 32 HD23 -0.04 0.01 -0.01 -0.04 0.89 0.81 3h86A1 ASN 33 H 0.02 0.26 0.07 -0.55 8.53 8.34 3h86A1 ASN 33 HA 0.08 0.06 0.65 -0.75 4.76 4.79 3h86A1 ASN 33 HB2 0.03 -0.01 0.11 -0.04 2.88 2.96 3h86A1 ASN 33 HB3 0.02 -0.01 0.16 -0.04 2.79 2.91 3h86A1 ASN 33 HD21 0.02 -0.09 0.02 -0.04 7.03 6.93 3h86A1 ASN 33 HD22 0.02 -0.01 0.02 -0.04 7.74 7.73 3h86A1 TYR 34 H 0.31 0.15 -0.24 -0.55 8.29 7.96 3h86A1 TYR 34 HA -0.00 0.23 0.55 -0.75 4.56 4.58 3h86A1 TYR 34 HB2 0.00 -0.07 -0.04 -0.04 3.06 2.91 3h86A1 TYR 34 HB3 0.00 -0.10 -0.16 -0.04 2.98 2.67 3h86A1 TYR 34 HD2 0.00 -0.11 -0.19 -0.04 7.15 6.81 3h86A1 TYR 34 HE2 0.00 0.03 -0.10 -0.04 6.85 6.74 3h86A1 LYS 35 H 0.04 0.82 0.21 -0.55 8.42 8.94 3h86A1 LYS 35 HA 0.04 0.05 0.73 -0.75 4.32 4.39 3h86A1 LYS 35 HB2 0.01 0.08 -0.01 -0.04 1.87 1.91 3h86A1 LYS 35 HB3 0.02 -0.01 -0.01 -0.04 1.79 1.76 3h86A1 LYS 35 HG2 0.01 0.01 -0.11 -0.04 1.46 1.33 3h86A1 LYS 35 HG3 0.02 -0.03 -0.37 -0.04 1.46 1.04 3h86A1 LYS 35 HD2 0.02 -0.05 0.03 -0.04 1.69 1.65 3h86A1 LYS 35 HD3 0.01 0.04 -0.02 -0.04 1.68 1.66 3h86A1 LYS 35 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.90 3h86A1 LYS 35 HE3 0.00 0.00 -0.04 -0.04 2.99 2.91 3h86A1 MET 36 H 0.04 0.20 0.05 -0.55 8.47 8.22 3h86A1 MET 36 HA 0.04 0.10 0.54 -0.75 4.52 4.44 3h86A1 MET 36 HB2 0.02 -0.08 0.00 -0.04 2.15 2.05 3h86A1 MET 36 HB3 0.03 0.02 0.05 -0.04 2.03 2.08 3h86A1 MET 36 HG2 0.03 0.11 0.14 -0.04 2.63 2.87 3h86A1 MET 36 HG3 0.02 -0.02 0.14 -0.04 2.56 2.65 3h86A1 MET 36 HE3 0.01 -0.02 -0.01 -0.04 2.10 2.04 3h86A1 VAL 37 H 0.03 0.52 0.17 -0.55 8.24 8.41 3h86A1 VAL 37 HA 0.01 0.19 0.84 -0.75 4.13 4.42 3h86A1 VAL 37 HB 0.02 0.00 -0.10 -0.04 2.12 2.01 3h86A1 VAL 37 HG13 -0.02 -0.04 -0.26 -0.04 0.97 0.61 3h86A1 VAL 37 HG23 0.01 0.05 -0.35 -0.04 0.95 0.62 3h86A1 ASN 38 H 0.01 0.24 0.05 -0.55 8.53 8.29 3h86A1 ASN 38 HA 0.03 0.19 0.90 -0.75 4.76 5.13 3h86A1 ASN 38 HB2 0.02 0.09 0.00 -0.04 2.88 2.95 3h86A1 ASN 38 HB3 0.02 -0.01 0.22 -0.04 2.79 2.98 3h86A1 ASN 38 HD21 0.01 0.03 -0.01 -0.04 7.03 7.02 3h86A1 ASN 38 HD22 0.02 0.08 0.04 -0.04 7.74 7.84 3h86A1 PHE 39 H 0.15 0.37 0.15 -0.55 8.34 8.45 3h86A1 PHE 39 HA 0.00 0.06 0.30 -0.75 4.62 4.23 3h86A1 PHE 39 HB2 -0.04 0.05 -0.06 -0.04 3.15 3.06 3h86A1 PHE 39 HB3 -0.05 -0.03 0.06 -0.04 3.06 3.00 3h86A1 PHE 39 HD2 -0.01 -0.03 -0.13 -0.04 7.28 7.08 3h86A1 PHE 39 HE2 0.00 0.02 0.00 -0.04 7.38 7.36 3h86A1 PHE 39 HZ 0.01 0.10 0.02 -0.04 7.32 7.41 3h86A1 GLY 40 H 0.11 0.12 -0.28 -0.55 8.43 7.83 3h86A1 GLY 40 HA2 0.19 0.14 0.46 -0.51 4.01 4.29 3h86A1 GLY 40 HA3 0.09 0.03 0.25 -0.51 4.01 3.87 3h86A1 SER 41 H 0.06 0.14 0.00 -0.55 8.46 8.11 3h86A1 SER 41 HA 0.11 0.01 0.56 -0.75 4.49 4.42 3h86A1 SER 41 HB2 0.03 0.12 0.17 -0.04 3.95 4.23 3h86A1 SER 41 HB3 0.06 0.03 0.02 -0.04 3.93 4.00 3h86A1 ALA 42 H 0.01 0.42 -0.27 -0.55 8.40 8.01 3h86A1 ALA 42 HA -0.01 0.07 0.28 -0.75 4.34 3.92 3h86A1 ALA 42 HB3 -0.15 0.03 -0.00 -0.04 1.41 1.24 3h86A1 MET 43 H -0.03 0.46 0.05 -0.55 8.47 8.40 3h86A1 MET 43 HA 0.01 0.05 0.50 -0.75 4.52 4.32 3h86A1 MET 43 HB2 0.10 -0.01 -0.03 -0.04 2.15 2.17 3h86A1 MET 43 HB3 0.04 0.03 0.10 -0.04 2.03 2.17 3h86A1 MET 43 HG2 0.18 0.06 0.13 -0.04 2.63 2.96 3h86A1 MET 43 HG3 0.17 -0.03 -0.20 -0.04 2.56 2.45 3h86A1 MET 43 HE3 0.16 0.00 -0.07 -0.04 2.10 2.15 3h86A1 PHE 44 H 0.20 0.43 -0.48 -0.55 8.34 7.94 3h86A1 PHE 44 HA 0.03 0.04 0.56 -0.75 4.62 4.49 3h86A1 PHE 44 HB2 0.03 0.08 0.14 -0.04 3.15 3.36 3h86A1 PHE 44 HB3 0.02 0.08 0.18 -0.04 3.06 3.30 3h86A1 PHE 44 HD2 0.02 0.05 -0.07 -0.04 7.28 7.24 3h86A1 PHE 44 HE2 0.01 0.03 -0.40 -0.04 7.38 6.98 3h86A1 PHE 44 HZ 0.01 0.23 -0.37 -0.04 7.32 7.16 3h86A1 ASP 45 H 0.10 0.45 0.03 -0.55 8.40 8.43 3h86A1 ASP 45 HA -0.22 -0.03 0.52 -0.75 4.63 4.14 3h86A1 ASP 45 HB2 -0.01 0.41 0.14 -0.04 2.71 3.21 3h86A1 ASP 45 HB3 -0.04 -0.03 0.01 -0.04 2.70 2.59 3h86A1 VAL 46 H -0.03 0.18 -0.65 -0.55 8.24 7.19 3h86A1 VAL 46 HA -0.05 0.11 0.68 -0.75 4.13 4.11 3h86A1 VAL 46 HB 0.00 0.19 0.13 -0.04 2.12 2.40 3h86A1 VAL 46 HG13 -0.00 -0.02 0.01 -0.04 0.97 0.92 3h86A1 VAL 46 HG23 -0.02 0.03 -0.05 -0.04 0.95 0.86 3h86A1 ALA 47 H -0.15 0.91 -0.09 -0.55 8.40 8.52 3h86A1 ALA 47 HA -0.03 0.17 0.69 -0.75 4.34 4.42 3h86A1 ALA 47 HB3 0.04 -0.01 0.01 -0.04 1.41 1.42 3h86A1 ASN 48 H -0.48 0.56 0.19 -0.55 8.53 8.26 3h86A1 ASN 48 HA -0.16 0.24 0.45 -0.75 4.76 4.53 3h86A1 ASN 48 HB2 -0.28 0.02 0.04 -0.04 2.88 2.62 3h86A1 ASN 48 HB3 -0.95 0.00 0.01 -0.04 2.79 1.81 3h86A1 ASN 48 HD21 -0.31 -0.01 -0.04 -0.04 7.03 6.63 3h86A1 ASN 48 HD22 -0.40 -0.00 -0.07 -0.04 7.74 7.24 3h86A1 GLU 49 H -0.18 0.17 -0.46 -0.55 8.60 7.58 3h86A1 GLU 49 HA -0.08 0.07 0.32 -0.75 4.29 3.84 3h86A1 GLU 49 HB2 -0.06 -0.03 0.03 -0.04 2.09 1.99 3h86A1 GLU 49 HB3 -0.10 0.08 0.07 -0.04 1.99 2.00 3h86A1 GLU 49 HG2 -0.06 0.03 0.04 -0.04 2.34 2.31 3h86A1 GLU 49 HG3 -0.09 -0.17 -0.54 -0.04 2.34 1.50 3h86A1 GLU 50 H -0.07 0.19 -0.62 -0.55 8.60 7.56 3h86A1 GLU 50 HA -0.03 0.14 0.70 -0.75 4.29 4.36 3h86A1 GLU 50 HB2 -0.03 0.11 0.10 -0.04 2.09 2.23 3h86A1 GLU 50 HB3 -0.02 -0.08 0.11 -0.04 1.99 1.96 3h86A1 GLU 50 HG2 -0.01 -0.02 0.06 -0.04 2.34 2.32 3h86A1 GLU 50 HG3 -0.01 -0.05 0.09 -0.04 2.34 2.33 3h86A1 GLY 51 H -0.05 0.20 -0.34 -0.55 8.43 7.69 3h86A1 GLY 51 HA2 -0.02 0.07 0.29 -0.51 4.01 3.85 3h86A1 GLY 51 HA3 -0.01 0.14 0.67 -0.51 4.01 4.30 3h86A1 LEU 52 H -0.01 0.26 -0.23 -0.55 8.37 7.85 3h86A1 LEU 52 HA 0.02 0.06 0.20 -0.75 4.35 3.88 3h86A1 LEU 52 HB2 0.03 -0.03 -0.04 -0.04 1.64 1.56 3h86A1 LEU 52 HB3 0.03 -0.05 0.08 -0.04 1.64 1.66 3h86A1 LEU 52 HG -0.00 0.05 0.01 -0.04 1.64 1.65 3h86A1 LEU 52 HD13 0.02 -0.01 0.03 -0.04 0.93 0.92 3h86A1 LEU 52 HD23 0.01 0.00 -0.06 -0.04 0.89 0.80 3h86A1 ALA 53 H 0.02 0.19 -0.70 -0.55 8.40 7.37 3h86A1 ALA 53 HA 0.10 0.09 0.71 -0.75 4.34 4.48 3h86A1 ALA 53 HB3 0.22 0.03 -0.23 -0.04 1.41 1.38 3h86A1 SER 54 H 0.10 0.12 0.09 -0.55 8.46 8.22 3h86A1 SER 54 HA 0.11 0.21 0.76 -0.75 4.49 4.82 3h86A1 SER 54 HB2 0.06 0.08 0.07 -0.04 3.95 4.11 3h86A1 SER 54 HB3 0.06 -0.02 0.11 -0.04 3.93 4.05 3h86A1 ASP 55 H 0.13 0.08 0.06 -0.55 8.40 8.12 3h86A1 ASP 55 HA -0.00 0.25 0.79 -0.75 4.63 4.92 3h86A1 ASP 55 HB2 -0.06 -0.13 0.06 -0.04 2.71 2.54 3h86A1 ASP 55 HB3 0.00 0.16 0.01 -0.04 2.70 2.83 3h86A1 ARG 56 H -0.57 0.23 0.10 -0.55 8.46 7.66 3h86A1 ARG 56 HA -0.75 0.14 0.37 -0.75 4.34 3.35 3h86A1 ARG 56 HB2 -0.40 0.04 0.01 -0.04 1.90 1.51 3h86A1 ARG 56 HB3 -1.09 0.05 0.08 -0.04 1.80 0.80 3h86A1 ARG 56 HG2 -0.26 -0.09 0.09 -0.04 1.67 1.37 3h86A1 ARG 56 HG3 -0.17 0.01 -0.19 -0.04 1.67 1.28 3h86A1 ARG 56 HD2 -0.23 0.04 0.01 -0.04 3.22 3.01 3h86A1 ARG 56 HD3 -0.12 0.04 -0.01 -0.04 3.22 3.10 3h86A1 ASP 57 H -0.14 0.05 -0.24 -0.55 8.40 7.51 3h86A1 ASP 57 HA -0.04 0.06 0.21 -0.75 4.63 4.10 3h86A1 ASP 57 HB2 -0.03 0.03 0.03 -0.04 2.71 2.70 3h86A1 ASP 57 HB3 -0.02 0.05 0.05 -0.04 2.70 2.73 3h86A1 GLN 58 H -0.01 0.13 -0.29 -0.55 8.47 7.76 3h86A1 GLN 58 HA 0.01 0.14 0.56 -0.75 4.36 4.32 3h86A1 GLN 58 HB2 0.02 -0.04 0.10 -0.04 2.15 2.19 3h86A1 GLN 58 HB3 0.03 0.07 0.19 -0.04 2.02 2.26 3h86A1 GLN 58 HG2 0.01 0.03 -0.01 -0.04 2.40 2.39 3h86A1 GLN 58 HG3 0.00 -0.05 -0.14 -0.04 2.39 2.17 3h86A1 GLN 58 HE21 0.00 0.03 -0.00 -0.04 6.97 6.96 3h86A1 GLN 58 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.62 3h86A1 MET 59 H 0.04 0.40 -0.45 -0.55 8.47 7.91 3h86A1 MET 59 HA 0.08 0.15 0.58 -0.75 4.52 4.58 3h86A1 MET 59 HB2 0.08 0.19 0.06 -0.04 2.15 2.44 3h86A1 MET 59 HB3 0.10 -0.02 -0.07 -0.04 2.03 2.00 3h86A1 MET 59 HG2 0.15 -0.01 -0.04 -0.04 2.63 2.69 3h86A1 MET 59 HG3 0.20 -0.00 -0.08 -0.04 2.56 2.63 3h86A1 MET 59 HE3 0.16 0.01 -0.15 -0.04 2.10 2.07 3h86A1 ARG 60 H 0.04 0.21 -0.04 -0.55 8.46 8.12 3h86A1 ARG 60 HA 0.05 0.15 0.60 -0.75 4.34 4.39 3h86A1 ARG 60 HB2 0.02 0.09 0.09 -0.04 1.90 2.05 3h86A1 ARG 60 HB3 0.05 -0.04 0.04 -0.04 1.80 1.81 3h86A1 ARG 60 HG2 0.03 0.10 0.14 -0.04 1.67 1.89 3h86A1 ARG 60 HG3 0.01 -0.01 0.01 -0.04 1.67 1.64 3h86A1 ARG 60 HD2 -0.01 0.37 0.12 -0.04 3.22 3.67 3h86A1 ARG 60 HD3 0.02 -0.12 0.08 -0.04 3.22 3.15 3h86A1 LYS 61 H 0.03 0.02 -0.33 -0.55 8.42 7.58 3h86A1 LYS 61 HA 0.01 0.16 0.79 -0.75 4.32 4.53 3h86A1 LYS 61 HB2 0.02 0.10 0.05 -0.04 1.87 1.99 3h86A1 LYS 61 HB3 0.01 0.01 0.15 -0.04 1.79 1.92 3h86A1 LYS 61 HG2 0.00 -0.08 -0.10 -0.04 1.46 1.24 3h86A1 LYS 61 HG3 0.00 -0.02 0.01 -0.04 1.46 1.41 3h86A1 LYS 61 HD2 -0.01 0.00 0.04 -0.04 1.69 1.68 3h86A1 LYS 61 HD3 -0.01 0.06 0.04 -0.04 1.68 1.73 3h86A1 LYS 61 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 3h86A1 LYS 61 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 3h86A1 LEU 62 H 0.04 0.09 -0.67 -0.55 8.37 7.28 3h86A1 LEU 62 HA 0.03 0.12 0.61 -0.75 4.35 4.36 3h86A1 LEU 62 HB2 0.05 0.12 -0.07 -0.04 1.64 1.69 3h86A1 LEU 62 HB3 0.04 -0.22 0.16 -0.04 1.64 1.57 3h86A1 LEU 62 HG 0.05 0.00 0.08 -0.04 1.64 1.73 3h86A1 LEU 62 HD13 0.06 0.03 -0.02 -0.04 0.93 0.97 3h86A1 LEU 62 HD23 0.04 0.05 0.07 -0.04 0.89 1.00 3h86A1 ASP 63 H 0.03 0.09 0.13 -0.55 8.40 8.10 3h86A1 ASP 63 HA 0.02 0.23 0.53 -0.75 4.63 4.66 3h86A1 ASP 63 HB2 0.03 -0.12 0.11 -0.04 2.71 2.69 3h86A1 ASP 63 HB3 0.02 -0.04 0.06 -0.04 2.70 2.70 3h86A1 PRO 64 HA 0.05 0.13 0.40 -0.51 4.44 4.52 3h86A1 PRO 64 HB2 0.05 -0.04 0.09 -0.04 2.28 2.34 3h86A1 PRO 64 HB3 0.05 0.08 0.05 -0.04 2.02 2.16 3h86A1 PRO 64 HG2 0.02 0.06 0.09 -0.04 2.03 2.17 3h86A1 PRO 64 HG3 0.02 0.08 0.07 -0.04 2.03 2.16 3h86A1 PRO 64 HD2 0.02 0.06 0.24 -0.04 3.68 3.96 3h86A1 PRO 64 HD3 0.02 0.32 0.22 -0.04 3.65 4.16 3h86A1 GLU 65 H 0.04 0.18 -0.10 -0.55 8.60 8.17 3h86A1 GLU 65 HA 0.06 0.08 0.31 -0.75 4.29 3.99 3h86A1 GLU 65 HB2 0.03 0.01 0.11 -0.04 2.09 2.20 3h86A1 GLU 65 HB3 0.02 0.04 0.01 -0.04 1.99 2.02 3h86A1 GLU 65 HG2 0.01 -0.00 0.06 -0.04 2.34 2.37 3h86A1 GLU 65 HG3 0.02 0.02 0.03 -0.04 2.34 2.37 3h86A1 THR 66 H 0.04 0.18 -0.46 -0.55 8.28 7.49 3h86A1 THR 66 HA 0.04 0.09 0.56 -0.75 4.39 4.32 3h86A1 THR 66 HB 0.04 0.06 0.13 -0.04 4.32 4.50 3h86A1 THR 66 HG23 0.04 0.02 -0.05 -0.04 1.22 1.19 3h86A1 GLN 67 H 0.06 0.55 -0.04 -0.55 8.47 8.50 3h86A1 GLN 67 HA 0.09 0.05 0.52 -0.75 4.36 4.26 3h86A1 GLN 67 HB2 0.07 0.11 0.21 -0.04 2.15 2.50 3h86A1 GLN 67 HB3 0.09 -0.04 -0.02 -0.04 2.02 2.00 3h86A1 GLN 67 HG2 0.07 0.12 0.05 -0.04 2.40 2.61 3h86A1 GLN 67 HG3 0.06 0.04 -0.27 -0.04 2.39 2.18 3h86A1 GLN 67 HE21 0.06 -0.03 -0.05 -0.04 6.97 6.90 3h86A1 GLN 67 HE22 0.08 -0.03 -0.05 -0.04 7.69 7.64 3h86A1 LYS 68 H 0.10 0.45 -0.23 -0.55 8.42 8.20 3h86A1 LYS 68 HA 0.19 0.09 0.36 -0.75 4.32 4.20 3h86A1 LYS 68 HB2 0.14 0.06 0.07 -0.04 1.87 2.09 3h86A1 LYS 68 HB3 0.27 -0.02 -0.06 -0.04 1.79 1.93 3h86A1 LYS 68 HG2 0.27 -0.01 -0.06 -0.04 1.46 1.62 3h86A1 LYS 68 HG3 0.16 0.05 -0.07 -0.04 1.46 1.55 3h86A1 LYS 68 HD2 0.33 -0.01 -0.05 -0.04 1.69 1.92 3h86A1 LYS 68 HD3 0.27 -0.01 -0.06 -0.04 1.68 1.84 3h86A1 LYS 68 HE2 0.11 -0.02 -0.31 -0.04 2.99 2.73 3h86A1 LYS 68 HE3 0.11 -0.03 -0.19 -0.04 2.99 2.84 3h86A1 ARG 69 H 0.08 0.39 -0.25 -0.55 8.46 8.13 3h86A1 ARG 69 HA 0.05 0.04 0.45 -0.75 4.34 4.13 3h86A1 ARG 69 HB2 0.03 0.15 0.23 -0.04 1.90 2.28 3h86A1 ARG 69 HB3 0.04 0.08 0.16 -0.04 1.80 2.04 3h86A1 ARG 69 HG2 0.02 -0.03 -0.04 -0.04 1.67 1.58 3h86A1 ARG 69 HG3 0.00 -0.02 0.04 -0.04 1.67 1.66 3h86A1 ARG 69 HD2 0.00 -0.01 0.00 -0.04 3.22 3.18 3h86A1 ARG 69 HD3 0.01 -0.02 0.03 -0.04 3.22 3.21 3h86A1 ILE 70 H 0.08 0.53 -0.09 -0.55 8.25 8.22 3h86A1 ILE 70 HA 0.06 0.03 0.27 -0.75 4.18 3.79 3h86A1 ILE 70 HB 0.10 0.10 0.14 -0.04 1.89 2.19 3h86A1 ILE 70 HG12 0.05 0.21 0.12 -0.04 1.49 1.83 3h86A1 ILE 70 HG13 0.06 -0.04 -0.01 -0.04 1.21 1.18 3h86A1 ILE 70 HG23 0.09 -0.02 -0.09 -0.04 0.93 0.88 3h86A1 ILE 70 HD13 0.03 -0.02 -0.05 -0.04 0.88 0.80 3h86A1 GLN 71 H 0.15 0.28 -0.66 -0.55 8.47 7.69 3h86A1 GLN 71 HA 0.32 -0.04 0.24 -0.75 4.36 4.12 3h86A1 GLN 71 HB2 0.19 0.00 0.07 -0.04 2.15 2.36 3h86A1 GLN 71 HB3 0.20 0.02 0.22 -0.04 2.02 2.42 3h86A1 GLN 71 HG2 0.24 -0.01 -0.33 -0.04 2.40 2.26 3h86A1 GLN 71 HG3 0.17 -0.03 -0.04 -0.04 2.39 2.45 3h86A1 GLN 71 HE21 0.06 0.02 -0.18 -0.04 6.97 6.83 3h86A1 GLN 71 HE22 0.10 0.05 -0.15 -0.04 7.69 7.65 3h86A1 LYS 72 H 0.20 0.53 -0.23 -0.55 8.42 8.36 3h86A1 LYS 72 HA 0.26 -0.02 0.39 -0.75 4.32 4.19 3h86A1 LYS 72 HB2 0.32 -0.03 0.09 -0.04 1.87 2.22 3h86A1 LYS 72 HB3 0.12 0.12 0.20 -0.04 1.79 2.18 3h86A1 LYS 72 HG2 0.07 0.02 -0.23 -0.04 1.46 1.28 3h86A1 LYS 72 HG3 0.19 -0.03 -0.02 -0.04 1.46 1.56 3h86A1 LYS 72 HD2 -0.02 0.01 -0.05 -0.04 1.69 1.58 3h86A1 LYS 72 HD3 -0.05 -0.06 -0.05 -0.04 1.68 1.49 3h86A1 LYS 72 HE2 -0.14 -0.01 -0.03 -0.04 2.99 2.77 3h86A1 LYS 72 HE3 -0.03 0.03 0.00 -0.04 2.99 2.95 3h86A1 MET 73 H 0.08 0.58 -0.06 -0.55 8.47 8.52 3h86A1 MET 73 HA 0.03 0.02 0.50 -0.75 4.52 4.31 3h86A1 MET 73 HB2 0.03 0.09 0.14 -0.04 2.15 2.37 3h86A1 MET 73 HB3 0.00 -0.03 -0.00 -0.04 2.03 1.96 3h86A1 MET 73 HG2 0.01 -0.02 0.03 -0.04 2.63 2.60 3h86A1 MET 73 HG3 0.03 0.06 0.04 -0.04 2.56 2.64 3h86A1 MET 73 HE3 -0.01 0.00 -0.01 -0.04 2.10 2.05 3h86A1 ALA 74 H 0.02 0.68 -0.10 -0.55 8.40 8.46 3h86A1 ALA 74 HA -0.12 -0.01 0.40 -0.75 4.34 3.86 3h86A1 ALA 74 HB3 -0.27 0.01 0.09 -0.04 1.41 1.20 3h86A1 GLY 75 H 0.06 0.54 -0.12 -0.55 8.43 8.36 3h86A1 GLY 75 HA2 0.00 -0.01 0.47 -0.51 4.01 3.97 3h86A1 GLY 75 HA3 0.14 0.05 0.35 -0.51 4.01 4.04 3h86A1 ARG 76 H 0.03 0.53 -0.14 -0.55 8.46 8.33 3h86A1 ARG 76 HA 0.02 0.13 0.91 -0.75 4.34 4.65 3h86A1 ARG 76 HB2 0.01 -0.04 0.10 -0.04 1.90 1.94 3h86A1 ARG 76 HB3 0.04 -0.00 0.09 -0.04 1.80 1.88 3h86A1 ARG 76 HG2 0.04 0.33 0.26 -0.04 1.67 2.26 3h86A1 ARG 76 HG3 0.02 -0.04 0.04 -0.04 1.67 1.64 3h86A1 ARG 76 HD2 0.03 -0.03 -0.01 -0.04 3.22 3.17 3h86A1 ARG 76 HD3 0.07 -0.01 -0.03 -0.04 3.22 3.21 3h86A1 LYS 77 H -0.05 0.35 -0.18 -0.55 8.42 7.99 3h86A1 LYS 77 HA -0.03 0.07 0.57 -0.75 4.32 4.17 3h86A1 LYS 77 HB2 -0.09 0.04 0.04 -0.04 1.87 1.82 3h86A1 LYS 77 HB3 -0.05 -0.04 -0.03 -0.04 1.79 1.63 3h86A1 LYS 77 HG2 -0.05 0.15 -0.15 -0.04 1.46 1.37 3h86A1 LYS 77 HG3 -0.05 -0.05 -0.10 -0.04 1.46 1.22 3h86A1 LYS 77 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.57 3h86A1 LYS 77 HD3 -0.02 0.02 -0.06 -0.04 1.68 1.57 3h86A1 LYS 77 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.86 3h86A1 LYS 77 HE3 -0.02 -0.01 -0.12 -0.04 2.99 2.80 3h86A1 ILE 78 H -0.08 0.46 -0.22 -0.55 8.25 7.86 3h86A1 ILE 78 HA -0.04 0.05 0.49 -0.75 4.18 3.92 3h86A1 ILE 78 HB -0.05 0.14 0.02 -0.04 1.89 1.95 3h86A1 ILE 78 HG12 -0.13 -0.08 -0.08 -0.04 1.49 1.16 3h86A1 ILE 78 HG13 -0.22 0.42 0.11 -0.04 1.21 1.47 3h86A1 ILE 78 HG23 -0.01 -0.01 -0.07 -0.04 0.93 0.79 3h86A1 ILE 78 HD13 -0.30 -0.05 -0.09 -0.04 0.88 0.39 3h86A1 ALA 79 H -0.01 0.32 -0.24 -0.55 8.40 7.92 3h86A1 ALA 79 HA 0.00 0.14 0.42 -0.75 4.34 4.15 3h86A1 ALA 79 HB3 0.01 0.06 0.10 -0.04 1.41 1.55 3h86A1 GLU 80 H -0.01 0.35 -0.30 -0.55 8.60 8.10 3h86A1 GLU 80 HA -0.01 0.07 0.42 -0.75 4.29 4.02 3h86A1 GLU 80 HB2 -0.01 0.11 0.08 -0.04 2.09 2.23 3h86A1 GLU 80 HB3 -0.01 -0.04 0.04 -0.04 1.99 1.94 3h86A1 GLU 80 HG2 -0.00 -0.00 0.01 -0.04 2.34 2.31 3h86A1 GLU 80 HG3 -0.00 0.07 0.05 -0.04 2.34 2.41 3h86A1 MET 81 H -0.02 0.19 -0.72 -0.55 8.47 7.38 3h86A1 MET 81 HA -0.01 0.01 0.41 -0.75 4.52 4.17 3h86A1 MET 81 HB2 -0.02 0.03 0.16 -0.04 2.15 2.28 3h86A1 MET 81 HB3 -0.01 0.15 0.04 -0.04 2.03 2.16 3h86A1 MET 81 HG2 -0.01 0.02 -0.05 -0.04 2.63 2.55 3h86A1 MET 81 HG3 -0.01 -0.03 0.03 -0.04 2.56 2.51 3h86A1 MET 81 HE3 -0.04 -0.01 -0.12 -0.04 2.10 1.90 3h86A1 ALA 82 H -0.01 0.38 -0.35 -0.55 8.40 7.88 3h86A1 ALA 82 HA -0.02 0.25 0.59 -0.75 4.34 4.41 3h86A1 ALA 82 HB3 -0.00 0.02 0.07 -0.04 1.41 1.46 3h86A1 LYS 83 H -0.01 0.20 -0.31 -0.55 8.42 7.75 3h86A1 LYS 83 HA -0.01 0.10 0.69 -0.75 4.32 4.35 3h86A1 LYS 83 HB2 -0.01 0.10 0.06 -0.04 1.87 1.98 3h86A1 LYS 83 HB3 -0.01 -0.07 0.05 -0.04 1.79 1.72 3h86A1 LYS 83 HG2 -0.00 0.03 0.03 -0.04 1.46 1.48 3h86A1 LYS 83 HG3 -0.01 0.08 0.07 -0.04 1.46 1.56 3h86A1 LYS 83 HD2 -0.00 -0.04 0.02 -0.04 1.69 1.63 3h86A1 LYS 83 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 3h86A1 LYS 83 HE2 -0.00 -0.02 0.04 -0.04 2.99 2.96 3h86A1 LYS 83 HE3 -0.01 0.02 0.03 -0.04 2.99 2.99 3h86A1 GLU 84 H -0.02 0.21 -0.34 -0.55 8.60 7.91 3h86A1 GLU 84 HA -0.02 0.29 1.11 -0.75 4.29 4.91 3h86A1 GLU 84 HB2 -0.02 0.02 0.02 -0.04 2.09 2.07 3h86A1 GLU 84 HB3 -0.02 -0.04 0.14 -0.04 1.99 2.03 3h86A1 GLU 84 HG2 -0.01 0.16 -0.61 -0.04 2.34 1.84 3h86A1 GLU 84 HG3 -0.01 0.03 -0.18 -0.04 2.34 2.13 3h86A1 SER 85 H -0.03 0.25 -0.03 -0.55 8.46 8.10 3h86A1 SER 85 HA -0.07 0.06 0.26 -0.75 4.49 4.00 3h86A1 SER 85 HB2 -0.03 0.13 0.17 -0.04 3.95 4.17 3h86A1 SER 85 HB3 -0.03 -0.05 -0.00 -0.04 3.93 3.81 3h86A1 PRO 86 HA -0.14 0.10 0.43 -0.51 4.44 4.31 3h86A1 PRO 86 HB2 -1.16 -0.04 0.10 -0.04 2.28 1.13 3h86A1 PRO 86 HB3 -0.46 -0.03 0.24 -0.04 2.02 1.73 3h86A1 PRO 86 HG2 -0.36 0.05 0.10 -0.04 2.03 1.79 3h86A1 PRO 86 HG3 -0.21 0.03 0.15 -0.04 2.03 1.96 3h86A1 PRO 86 HD2 -0.19 0.13 0.22 -0.04 3.68 3.80 3h86A1 PRO 86 HD3 -0.13 0.14 0.17 -0.04 3.65 3.79 3h86A1 VAL 87 H 0.02 0.45 0.27 -0.55 8.24 8.43 3h86A1 VAL 87 HA 0.13 0.11 1.17 -0.75 4.13 4.78 3h86A1 VAL 87 HB 0.04 -0.01 0.13 -0.04 2.12 2.23 3h86A1 VAL 87 HG13 0.05 -0.01 -0.27 -0.04 0.97 0.69 3h86A1 VAL 87 HG23 0.00 0.08 -0.27 -0.04 0.95 0.72 3h86A1 ALA 88 H 0.28 0.22 0.07 -0.55 8.40 8.43 3h86A1 ALA 88 HA 0.07 0.22 0.90 -0.75 4.34 4.78 3h86A1 ALA 88 HB3 -0.09 -0.02 0.06 -0.04 1.41 1.32 3h86A1 VAL 89 H 0.06 0.63 0.26 -0.55 8.24 8.64 3h86A1 VAL 89 HA 0.05 0.13 0.63 -0.75 4.13 4.19 3h86A1 VAL 89 HB 0.06 0.09 0.15 -0.04 2.12 2.38 3h86A1 VAL 89 HG13 0.17 -0.07 -0.22 -0.04 0.97 0.81 3h86A1 VAL 89 HG23 0.05 0.02 -0.07 -0.04 0.95 0.91 3h86A1 ASP 90 H 0.04 0.65 0.51 -0.55 8.40 9.06 3h86A1 ASP 90 HA -0.01 0.20 0.88 -0.75 4.63 4.95 3h86A1 ASP 90 HB2 0.01 0.16 0.14 -0.04 2.71 2.97 3h86A1 ASP 90 HB3 0.01 -0.27 0.35 -0.04 2.70 2.75 3h86A1 THR 91 H -0.06 0.64 0.32 -0.55 8.28 8.64 3h86A1 THR 91 HA -0.22 0.04 0.82 -0.75 4.39 4.28 3h86A1 THR 91 HB -0.06 -0.04 -0.13 -0.04 4.32 4.06 3h86A1 THR 91 HG23 -0.07 0.04 -0.15 -0.04 1.22 1.00 3h86A1 HIS 92 H -0.15 0.32 0.11 -0.55 8.41 8.15 3h86A1 HIS 92 HA -0.01 0.05 0.92 -0.75 4.63 4.83 3h86A1 HIS 92 HB2 -0.01 0.03 -0.16 -0.04 3.26 3.09 3h86A1 HIS 92 HB3 0.04 0.03 -0.18 -0.04 3.20 3.04 3h86A1 HIS 92 HD2 0.04 0.01 -0.09 -0.04 6.97 6.88 3h86A1 HIS 92 HE1 0.02 -0.01 0.02 -0.04 7.75 7.74 3h86A1 SER 93 H 0.09 0.08 0.06 -0.55 8.46 8.15 3h86A1 SER 93 HA 0.25 0.15 0.64 -0.75 4.49 4.78 3h86A1 SER 93 HB2 0.01 0.01 0.05 -0.04 3.95 3.98 3h86A1 SER 93 HB3 -0.06 -0.08 0.11 -0.04 3.93 3.85 3h86A1 THR 94 H 0.06 0.15 -0.03 -0.55 8.28 7.91 3h86A1 THR 94 HA 0.12 0.21 0.33 -0.75 4.39 4.30 3h86A1 THR 94 HB 0.21 0.14 -0.36 -0.04 4.32 4.27 3h86A1 THR 94 HG23 0.01 -0.02 -0.33 -0.04 1.22 0.83 3h86A1 VAL 95 H 0.12 0.79 0.08 -0.55 8.24 8.69 3h86A1 VAL 95 HA 0.09 0.00 0.76 -0.75 4.13 4.23 3h86A1 VAL 95 HB 0.07 0.08 0.03 -0.04 2.12 2.26 3h86A1 VAL 95 HG13 0.06 0.01 -0.07 -0.04 0.97 0.93 3h86A1 VAL 95 HG23 0.12 -0.00 -0.10 -0.04 0.95 0.93 3h86A1 LYS 96 H -0.05 0.10 0.17 -0.55 8.42 8.09 3h86A1 LYS 96 HA -0.18 0.10 0.54 -0.75 4.32 4.02 3h86A1 LYS 96 HB2 -0.13 -0.05 0.22 -0.04 1.87 1.87 3h86A1 LYS 96 HB3 -0.16 0.04 -0.07 -0.04 1.79 1.56 3h86A1 LYS 96 HG2 -0.79 0.01 -0.04 -0.04 1.46 0.60 3h86A1 LYS 96 HG3 -0.32 -0.05 0.04 -0.04 1.46 1.09 3h86A1 LYS 96 HD2 -0.19 0.02 -0.05 -0.04 1.69 1.43 3h86A1 LYS 96 HD3 -0.31 0.03 -0.04 -0.04 1.68 1.32 3h86A1 LYS 96 HE2 -0.16 -0.03 0.01 -0.04 2.99 2.77 3h86A1 LYS 96 HE3 -0.07 -0.06 -0.04 -0.04 2.99 2.78 3h86A1 THR 97 H -0.15 0.55 0.37 -0.55 8.28 8.50 3h86A1 THR 97 HA -0.05 0.27 0.91 -0.75 4.39 4.78 3h86A1 THR 97 HB -0.02 0.11 0.15 -0.04 4.32 4.52 3h86A1 THR 97 HG23 0.01 0.04 -0.16 -0.04 1.22 1.07 3h86A1 PRO 98 HA -0.07 0.05 0.50 -0.51 4.44 4.41 3h86A1 PRO 98 HB2 -0.02 0.04 -0.07 -0.04 2.28 2.18 3h86A1 PRO 98 HB3 -0.03 0.01 0.13 -0.04 2.02 2.09 3h86A1 PRO 98 HG2 -0.02 0.10 0.09 -0.04 2.03 2.17 3h86A1 PRO 98 HG3 -0.03 0.00 0.10 -0.04 2.03 2.06 3h86A1 PRO 98 HD2 -0.02 0.21 0.24 -0.04 3.68 4.08 3h86A1 PRO 98 HD3 -0.03 0.16 0.22 -0.04 3.65 3.96 3h86A1 LYS 99 H -0.05 0.09 -0.64 -0.55 8.42 7.27 3h86A1 LYS 99 HA -0.03 0.19 0.80 -0.75 4.32 4.53 3h86A1 LYS 99 HB2 -0.01 0.00 -0.03 -0.04 1.87 1.80 3h86A1 LYS 99 HB3 -0.00 -0.00 0.15 -0.04 1.79 1.89 3h86A1 LYS 99 HG2 -0.01 -0.04 -0.15 -0.04 1.46 1.21 3h86A1 LYS 99 HG3 0.00 -0.03 0.01 -0.04 1.46 1.41 3h86A1 LYS 99 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.65 3h86A1 LYS 99 HD3 -0.01 0.08 -0.05 -0.04 1.68 1.66 3h86A1 LYS 99 HE2 -0.00 0.02 -0.06 -0.04 2.99 2.91 3h86A1 LYS 99 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.91 3h86A1 GLY 100 H -0.13 0.36 -0.18 -0.55 8.43 7.93 3h86A1 GLY 100 HA2 -0.28 0.02 0.28 -0.51 4.01 3.51 3h86A1 GLY 100 HA3 -0.09 0.12 0.63 -0.51 4.01 4.16 3h86A1 TYR 101 H 0.02 0.16 0.12 -0.55 8.29 8.03 3h86A1 TYR 101 HA -0.01 0.28 0.70 -0.75 4.56 4.78 3h86A1 TYR 101 HB2 0.03 -0.01 0.17 -0.04 3.06 3.20 3h86A1 TYR 101 HB3 0.05 0.02 -0.09 -0.04 2.98 2.92 3h86A1 TYR 101 HD2 -0.00 0.06 -0.12 -0.04 7.15 7.05 3h86A1 TYR 101 HE2 -0.21 -0.01 -0.07 -0.04 6.85 6.52 3h86A1 LEU 102 H 0.06 0.37 0.18 -0.55 8.37 8.43 3h86A1 LEU 102 HA 0.08 0.09 0.63 -0.75 4.35 4.39 3h86A1 LEU 102 HB2 0.06 -0.05 0.03 -0.04 1.64 1.63 3h86A1 LEU 102 HB3 0.06 0.01 0.14 -0.04 1.64 1.80 3h86A1 LEU 102 HG 0.06 0.34 -0.36 -0.04 1.64 1.64 3h86A1 LEU 102 HD13 0.10 -0.03 -0.04 -0.04 0.93 0.91 3h86A1 LEU 102 HD23 0.07 -0.04 -0.07 -0.04 0.89 0.81 3h86A1 PRO 103 HA 0.08 0.15 0.33 -0.51 4.44 4.50 3h86A1 PRO 103 HB2 -0.03 -0.05 -0.12 -0.04 2.28 2.03 3h86A1 PRO 103 HB3 0.07 0.06 0.08 -0.04 2.02 2.18 3h86A1 PRO 103 HG2 -0.00 -0.02 0.06 -0.04 2.03 2.02 3h86A1 PRO 103 HG3 0.04 0.08 0.11 -0.04 2.03 2.21 3h86A1 PRO 103 HD2 0.07 0.05 0.17 -0.04 3.68 3.92 3h86A1 PRO 103 HD3 0.07 0.27 0.33 -0.04 3.65 4.28 3h86A1 GLY 104 H 0.13 0.07 0.20 -0.55 8.43 8.28 3h86A1 GLY 104 HA2 -0.08 0.10 0.69 -0.51 4.01 4.21 3h86A1 GLY 104 HA3 -0.03 0.35 0.18 -0.51 4.01 4.01 3h86A1 LEU 105 H -0.09 -0.10 -0.04 -0.55 8.37 7.59 3h86A1 LEU 105 HA -0.33 0.14 0.60 -0.75 4.35 4.01 3h86A1 LEU 105 HB2 -1.23 -0.03 0.04 -0.04 1.64 0.38 3h86A1 LEU 105 HB3 -0.57 0.04 0.03 -0.04 1.64 1.10 3h86A1 LEU 105 HG -0.37 0.06 -0.72 -0.04 1.64 0.57 3h86A1 LEU 105 HD13 -0.42 -0.01 -0.13 -0.04 0.93 0.33 3h86A1 LEU 105 HD23 -0.21 0.01 -0.02 -0.04 0.89 0.63 3h86A1 PRO 106 HA -0.37 0.14 0.52 -0.51 4.44 4.21 3h86A1 PRO 106 HB2 -2.97 -0.09 -0.07 -0.04 2.28 -0.90 3h86A1 PRO 106 HB3 -1.09 0.07 0.12 -0.04 2.02 1.08 3h86A1 PRO 106 HG2 -0.77 0.08 -0.05 -0.04 2.03 1.25 3h86A1 PRO 106 HG3 -0.31 0.08 -0.05 -0.04 2.03 1.71 3h86A1 PRO 106 HD2 -0.40 0.17 -0.03 -0.04 3.68 3.37 3h86A1 PRO 106 HD3 -0.24 0.12 -0.29 -0.04 3.65 3.20 3h86A1 ALA 107 H -0.36 0.16 0.15 -0.55 8.40 7.81 3h86A1 ALA 107 HA -0.11 0.15 0.33 -0.75 4.34 3.94 3h86A1 ALA 107 HB3 0.05 0.03 0.14 -0.04 1.41 1.58 3h86A1 TRP 108 H 0.02 0.07 -0.15 -0.55 7.97 7.37 3h86A1 TRP 108 HA 0.01 0.10 0.19 -0.75 4.62 4.17 3h86A1 TRP 108 HB2 0.02 0.07 0.03 -0.04 3.23 3.31 3h86A1 TRP 108 HB3 0.02 0.00 0.06 -0.04 3.23 3.27 3h86A1 TRP 108 HD1 0.03 0.06 -0.25 -0.04 7.22 7.01 3h86A1 TRP 108 HE1 0.04 0.07 -0.07 -0.04 10.20 10.19 3h86A1 TRP 108 HE3 0.02 0.01 0.03 -0.04 7.59 7.61 3h86A1 TRP 108 HZ2 0.03 0.02 -0.04 -0.04 7.44 7.41 3h86A1 TRP 108 HZ3 0.03 0.03 0.02 -0.04 7.13 7.16 3h86A1 TRP 108 HH2 0.03 0.02 -0.01 -0.04 7.19 7.19 3h86A1 VAL 109 H -0.52 0.36 -0.68 -0.55 8.24 6.85 3h86A1 VAL 109 HA 0.05 0.11 0.56 -0.75 4.13 4.09 3h86A1 VAL 109 HB -0.34 -0.01 0.02 -0.04 2.12 1.76 3h86A1 VAL 109 HG13 0.04 0.02 0.01 -0.04 0.97 0.99 3h86A1 VAL 109 HG23 -0.17 -0.02 -0.12 -0.04 0.95 0.60 3h86A1 LEU 110 H -0.23 0.45 -0.03 -0.55 8.37 8.01 3h86A1 LEU 110 HA -0.14 0.00 0.35 -0.75 4.35 3.80 3h86A1 LEU 110 HB2 -0.13 0.03 0.13 -0.04 1.64 1.63 3h86A1 LEU 110 HB3 -0.08 0.03 -0.04 -0.04 1.64 1.50 3h86A1 LEU 110 HG -0.43 0.00 -0.02 -0.04 1.64 1.15 3h86A1 LEU 110 HD13 -0.12 -0.03 -0.03 -0.04 0.93 0.71 3h86A1 LEU 110 HD23 -0.30 -0.01 -0.00 -0.04 0.89 0.54 3h86A1 THR 111 H -0.02 0.41 -0.02 -0.55 8.28 8.10 3h86A1 THR 111 HA 0.01 0.07 0.47 -0.75 4.39 4.19 3h86A1 THR 111 HB 0.08 0.04 -0.03 -0.04 4.32 4.37 3h86A1 THR 111 HG23 0.05 0.00 -0.16 -0.04 1.22 1.07 3h86A1 GLU 112 H 0.05 0.22 -0.35 -0.55 8.60 7.97 3h86A1 GLU 112 HA 0.04 -0.02 0.37 -0.75 4.29 3.92 3h86A1 GLU 112 HB2 0.06 0.06 0.18 -0.04 2.09 2.36 3h86A1 GLU 112 HB3 0.05 0.03 -0.11 -0.04 1.99 1.92 3h86A1 GLU 112 HG2 0.07 -0.05 -0.01 -0.04 2.34 2.31 3h86A1 GLU 112 HG3 0.10 0.02 0.07 -0.04 2.34 2.49 3h86A1 LEU 113 H 0.01 0.39 -0.02 -0.55 8.37 8.20 3h86A1 LEU 113 HA 0.02 0.04 0.45 -0.75 4.35 4.10 3h86A1 LEU 113 HB2 -0.01 -0.01 0.06 -0.04 1.64 1.63 3h86A1 LEU 113 HB3 0.01 -0.04 -0.07 -0.04 1.64 1.50 3h86A1 LEU 113 HG 0.05 0.03 0.05 -0.04 1.64 1.73 3h86A1 LEU 113 HD13 0.07 -0.04 -0.05 -0.04 0.93 0.88 3h86A1 LEU 113 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.80 3h86A1 ASN 114 H -0.01 0.64 -0.01 -0.55 8.53 8.60 3h86A1 ASN 114 HA -0.01 0.01 0.39 -0.75 4.76 4.40 3h86A1 ASN 114 HB2 0.01 0.08 -0.10 -0.04 2.88 2.82 3h86A1 ASN 114 HB3 0.00 0.10 0.37 -0.04 2.79 3.22 3h86A1 ASN 114 HD21 0.01 -0.05 0.05 -0.04 7.03 6.99 3h86A1 ASN 114 HD22 0.01 -0.02 0.07 -0.04 7.74 7.76 3h86A1 PRO 115 HA 0.01 0.17 0.37 -0.51 4.44 4.48 3h86A1 PRO 115 HB2 -0.01 -0.05 -0.18 -0.04 2.28 1.99 3h86A1 PRO 115 HB3 -0.00 -0.01 -0.03 -0.04 2.02 1.93 3h86A1 PRO 115 HG2 -0.09 -0.06 -0.04 -0.04 2.03 1.81 3h86A1 PRO 115 HG3 -0.04 -0.00 -0.05 -0.04 2.03 1.89 3h86A1 PRO 115 HD2 -0.04 0.05 0.11 -0.04 3.68 3.75 3h86A1 PRO 115 HD3 -0.04 0.11 0.18 -0.04 3.65 3.86 3h86A1 ASP 116 H 0.02 0.49 0.44 -0.55 8.40 8.81 3h86A1 ASP 116 HA 0.01 0.20 0.69 -0.75 4.63 4.78 3h86A1 ASP 116 HB2 0.04 0.05 0.17 -0.04 2.71 2.93 3h86A1 ASP 116 HB3 0.03 -0.03 0.00 -0.04 2.70 2.65 3h86A1 ILE 117 H 0.02 0.19 0.36 -0.55 8.25 8.27 3h86A1 ILE 117 HA 0.01 0.23 1.03 -0.75 4.18 4.70 3h86A1 ILE 117 HB 0.01 -0.08 0.08 -0.04 1.89 1.85 3h86A1 ILE 117 HG12 0.01 0.08 -0.16 -0.04 1.49 1.38 3h86A1 ILE 117 HG13 0.03 -0.07 -0.23 -0.04 1.21 0.89 3h86A1 ILE 117 HG23 -0.00 -0.01 -0.15 -0.04 0.93 0.73 3h86A1 ILE 117 HD13 0.01 0.00 -0.08 -0.04 0.88 0.77 3h86A1 VAL 118 H 0.02 0.87 0.30 -0.55 8.24 8.87 3h86A1 VAL 118 HA 0.02 0.09 0.86 -0.75 4.13 4.35 3h86A1 VAL 118 HB 0.04 0.02 0.03 -0.04 2.12 2.17 3h86A1 VAL 118 HG13 0.12 -0.02 -0.19 -0.04 0.97 0.84 3h86A1 VAL 118 HG23 0.07 0.00 -0.24 -0.04 0.95 0.73 3h86A1 ILE 119 H 0.01 0.38 0.18 -0.55 8.25 8.27 3h86A1 ILE 119 HA -0.01 0.40 1.15 -0.75 4.18 4.96 3h86A1 ILE 119 HB -0.01 0.02 0.19 -0.04 1.89 2.05 3h86A1 ILE 119 HG12 -0.02 -0.02 -0.13 -0.04 1.49 1.29 3h86A1 ILE 119 HG13 -0.01 -0.03 -0.42 -0.04 1.21 0.71 3h86A1 ILE 119 HG23 -0.02 -0.03 -0.28 -0.04 0.93 0.56 3h86A1 ILE 119 HD13 -0.03 0.00 -0.14 -0.04 0.88 0.67 3h86A1 VAL 120 H -0.02 0.78 0.43 -0.55 8.24 8.88 3h86A1 VAL 120 HA -0.02 0.14 0.97 -0.75 4.13 4.47 3h86A1 VAL 120 HB -0.05 -0.06 0.12 -0.04 2.12 2.10 3h86A1 VAL 120 HG13 -0.07 -0.02 -0.16 -0.04 0.97 0.68 3h86A1 VAL 120 HG23 -0.05 0.01 -0.20 -0.04 0.95 0.67 3h86A1 VAL 121 H -0.01 0.61 0.42 -0.55 8.24 8.71 3h86A1 VAL 121 HA -0.02 0.44 0.93 -0.75 4.13 4.73 3h86A1 VAL 121 HB 0.00 -0.17 0.02 -0.04 2.12 1.93 3h86A1 VAL 121 HG13 -0.01 -0.00 -0.25 -0.04 0.97 0.67 3h86A1 VAL 121 HG23 -0.01 0.03 -0.18 -0.04 0.95 0.76 3h86A1 GLU 122 H -0.02 0.49 0.47 -0.55 8.60 8.99 3h86A1 GLU 122 HA -0.03 0.09 0.89 -0.75 4.29 4.49 3h86A1 GLU 122 HB2 -0.03 0.02 -0.11 -0.04 2.09 1.93 3h86A1 GLU 122 HB3 -0.03 -0.05 -0.03 -0.04 1.99 1.84 3h86A1 GLU 122 HG2 -0.05 -0.00 -0.09 -0.04 2.34 2.15 3h86A1 GLU 122 HG3 -0.05 0.01 -0.55 -0.04 2.34 1.72 3h86A1 THR 123 H -0.01 0.32 0.20 -0.55 8.28 8.24 3h86A1 THR 123 HA -0.01 0.05 0.13 -0.75 4.39 3.80 3h86A1 THR 123 HB -0.01 0.29 0.24 -0.04 4.32 4.81 3h86A1 THR 123 HG23 -0.00 0.06 -0.19 -0.04 1.22 1.05 3h86A1 ASP 124 H -0.00 0.14 0.15 -0.55 8.40 8.15 3h86A1 ASP 124 HA 0.00 0.11 0.44 -0.75 4.63 4.43 3h86A1 ASP 124 HB2 0.00 0.03 0.22 -0.04 2.71 2.91 3h86A1 ASP 124 HB3 0.00 -0.21 0.12 -0.04 2.70 2.57 3h86A1 GLY 125 H 0.01 0.21 0.21 -0.55 8.43 8.31 3h86A1 GLY 125 HA2 0.01 0.13 0.58 -0.51 4.01 4.22 3h86A1 GLY 125 HA3 0.01 0.09 0.39 -0.51 4.01 4.00 3h86A1 ASP 126 H 0.01 0.03 -0.28 -0.55 8.40 7.61 3h86A1 ASP 126 HA 0.01 0.21 0.77 -0.75 4.63 4.86 3h86A1 ASP 126 HB2 0.00 -0.07 0.08 -0.04 2.71 2.69 3h86A1 ASP 126 HB3 0.00 0.09 -0.05 -0.04 2.70 2.70 3h86A1 GLU 127 H 0.00 0.05 -0.12 -0.55 8.60 7.99 3h86A1 GLU 127 HA 0.00 0.13 0.38 -0.75 4.29 4.05 3h86A1 GLU 127 HB2 0.00 0.12 0.14 -0.04 2.09 2.31 3h86A1 GLU 127 HB3 0.00 0.08 0.02 -0.04 1.99 2.05 3h86A1 GLU 127 HG2 0.00 0.07 0.04 -0.04 2.34 2.41 3h86A1 GLU 127 HG3 0.00 -0.09 0.08 -0.04 2.34 2.29 3h86A1 ILE 128 H 0.01 0.30 -0.16 -0.55 8.25 7.85 3h86A1 ILE 128 HA 0.01 0.18 0.28 -0.75 4.18 3.89 3h86A1 ILE 128 HB 0.01 -0.08 0.08 -0.04 1.89 1.86 3h86A1 ILE 128 HG12 0.01 0.04 -0.21 -0.04 1.49 1.28 3h86A1 ILE 128 HG13 0.00 0.17 -0.13 -0.04 1.21 1.21 3h86A1 ILE 128 HG23 0.02 -0.01 -0.18 -0.04 0.93 0.72 3h86A1 ILE 128 HD13 0.00 -0.02 -0.11 -0.04 0.88 0.71 3h86A1 LEU 129 H 0.01 0.16 -0.61 -0.55 8.37 7.38 3h86A1 LEU 129 HA 0.01 0.00 0.22 -0.75 4.35 3.82 3h86A1 LEU 129 HB2 0.01 0.21 0.16 -0.04 1.64 1.98 3h86A1 LEU 129 HB3 0.01 0.06 -0.03 -0.04 1.64 1.64 3h86A1 LEU 129 HG 0.00 0.01 -0.01 -0.04 1.64 1.61 3h86A1 LEU 129 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 3h86A1 LEU 129 HD23 0.01 0.03 0.04 -0.04 0.89 0.93 3h86A1 MET 130 H 0.00 0.25 -0.57 -0.55 8.47 7.62 3h86A1 MET 130 HA 0.00 0.08 0.53 -0.75 4.52 4.38 3h86A1 MET 130 HB2 0.00 0.12 0.07 -0.04 2.15 2.30 3h86A1 MET 130 HB3 0.00 -0.02 0.04 -0.04 2.03 2.01 3h86A1 MET 130 HG2 0.00 -0.02 -0.04 -0.04 2.63 2.54 3h86A1 MET 130 HG3 0.00 0.30 0.06 -0.04 2.56 2.88 3h86A1 MET 130 HE3 0.00 -0.02 -0.02 -0.04 2.10 2.02 3h86A1 ARG 131 H 0.01 0.30 -0.18 -0.55 8.46 8.03 3h86A1 ARG 131 HA 0.00 0.09 0.58 -0.75 4.34 4.26 3h86A1 ARG 131 HB2 0.01 0.05 0.24 -0.04 1.90 2.16 3h86A1 ARG 131 HB3 0.01 -0.02 0.05 -0.04 1.80 1.80 3h86A1 ARG 131 HG2 0.00 -0.07 0.03 -0.04 1.67 1.59 3h86A1 ARG 131 HG3 0.00 0.18 0.04 -0.04 1.67 1.86 3h86A1 ARG 131 HD2 0.01 0.34 0.06 -0.04 3.22 3.59 3h86A1 ARG 131 HD3 0.01 -0.09 -0.02 -0.04 3.22 3.07 3h86A1 ARG 132 H 0.01 0.53 -0.09 -0.55 8.46 8.36 3h86A1 ARG 132 HA 0.01 0.00 0.40 -0.75 4.34 3.99 3h86A1 ARG 132 HB2 0.01 0.18 -0.01 -0.04 1.90 2.04 3h86A1 ARG 132 HB3 0.01 -0.14 -0.00 -0.04 1.80 1.63 3h86A1 ARG 132 HG2 0.01 -0.08 -0.05 -0.04 1.67 1.51 3h86A1 ARG 132 HG3 0.01 0.22 0.05 -0.04 1.67 1.91 3h86A1 ARG 132 HD2 0.02 -0.01 -0.15 -0.04 3.22 3.04 3h86A1 ARG 132 HD3 0.01 -0.01 -0.06 -0.04 3.22 3.12 3h86A1 LEU 133 H 0.00 0.15 -0.51 -0.55 8.37 7.46 3h86A1 LEU 133 HA 0.00 0.11 0.69 -0.75 4.35 4.40 3h86A1 LEU 133 HB2 0.00 0.03 0.09 -0.04 1.64 1.72 3h86A1 LEU 133 HB3 0.00 -0.02 0.03 -0.04 1.64 1.61 3h86A1 LEU 133 HG 0.00 0.18 0.05 -0.04 1.64 1.83 3h86A1 LEU 133 HD13 0.00 -0.04 -0.04 -0.04 0.93 0.81 3h86A1 LEU 133 HD23 0.00 -0.00 -0.04 -0.04 0.89 0.81 3h86A1 SER 134 H 0.00 0.51 -0.16 -0.55 8.46 8.27 3h86A1 SER 134 HA 0.00 0.11 0.75 -0.75 4.49 4.60 3h86A1 SER 134 HB2 0.00 -0.08 0.20 -0.04 3.95 4.04 3h86A1 SER 134 HB3 0.00 -0.04 0.08 -0.04 3.93 3.93 3h86A1 ASP 135 H 0.00 0.37 -0.76 -0.55 8.40 7.47 3h86A1 ASP 135 HA 0.00 0.05 0.50 -0.75 4.63 4.43 3h86A1 ASP 135 HB2 0.01 0.30 -0.12 -0.04 2.71 2.85 3h86A1 ASP 135 HB3 0.00 0.02 0.01 -0.04 2.70 2.70 3h86A1 GLU 136 H 0.00 0.16 0.01 -0.55 8.60 8.22 3h86A1 GLU 136 HA 0.00 0.16 0.30 -0.75 4.29 3.99 3h86A1 GLU 136 HB2 0.00 -0.04 0.14 -0.04 2.09 2.15 3h86A1 GLU 136 HB3 0.00 0.04 0.02 -0.04 1.99 2.02 3h86A1 GLU 136 HG2 0.00 -0.01 0.04 -0.04 2.34 2.33 3h86A1 GLU 136 HG3 0.00 0.01 0.04 -0.04 2.34 2.35 3h86A1 SER 137 H 0.00 0.01 -0.21 -0.55 8.46 7.71 3h86A1 SER 137 HA -0.00 0.06 0.16 -0.75 4.49 3.95 3h86A1 SER 137 HB2 -0.00 0.01 0.11 -0.04 3.95 4.03 3h86A1 SER 137 HB3 0.00 -0.04 0.07 -0.04 3.93 3.92 3h86A1 ARG 138 H -0.00 0.40 -0.81 -0.55 8.46 7.50 3h86A1 ARG 138 HA -0.01 0.13 0.83 -0.75 4.34 4.54 3h86A1 ARG 138 HB2 0.00 0.08 -0.03 -0.04 1.90 1.91 3h86A1 ARG 138 HB3 -0.00 -0.17 0.06 -0.04 1.80 1.65 3h86A1 ARG 138 HG2 -0.01 0.23 -0.48 -0.04 1.67 1.37 3h86A1 ARG 138 HG3 0.00 -0.05 -0.35 -0.04 1.67 1.24 3h86A1 ARG 138 HD2 0.01 -0.06 -0.10 -0.04 3.22 3.03 3h86A1 ARG 138 HD3 0.01 -0.03 -0.08 -0.04 3.22 3.08 3h86A1 LYS 139 H -0.00 0.09 -0.13 -0.55 8.42 7.82 3h86A1 LYS 139 HA -0.00 0.20 0.74 -0.75 4.32 4.50 3h86A1 LYS 139 HB2 -0.01 -0.11 0.09 -0.04 1.87 1.81 3h86A1 LYS 139 HB3 -0.00 0.02 0.15 -0.04 1.79 1.92 3h86A1 LYS 139 HG2 -0.00 0.11 0.03 -0.04 1.46 1.56 3h86A1 LYS 139 HG3 -0.01 0.01 -0.26 -0.04 1.46 1.16 3h86A1 LYS 139 HD2 -0.00 -0.06 -0.02 -0.04 1.69 1.57 3h86A1 LYS 139 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 3h86A1 LYS 139 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 3h86A1 LYS 139 HE3 -0.00 0.05 -0.01 -0.04 2.99 2.99 3h86A1 ARG 140 H 0.00 0.25 0.05 -0.55 8.46 8.20 3h86A1 ARG 140 HA -0.00 0.10 0.67 -0.75 4.34 4.35 3h86A1 ARG 140 HB2 0.00 0.28 0.14 -0.04 1.90 2.28 3h86A1 ARG 140 HB3 0.00 -0.22 0.09 -0.04 1.80 1.64 3h86A1 ARG 140 HG2 0.01 -0.05 0.04 -0.04 1.67 1.62 3h86A1 ARG 140 HG3 0.00 -0.03 -0.03 -0.04 1.67 1.57 3h86A1 ARG 140 HD2 0.01 0.24 0.06 -0.04 3.22 3.48 3h86A1 ARG 140 HD3 0.01 -0.06 0.01 -0.04 3.22 3.14 3h86A1 ASP 141 H -0.00 0.02 0.18 -0.55 8.40 8.05 3h86A1 ASP 141 HA -0.00 0.22 0.50 -0.75 4.63 4.59 3h86A1 ASP 141 HB2 -0.01 0.07 0.02 -0.04 2.71 2.76 3h86A1 ASP 141 HB3 -0.01 -0.08 0.08 -0.04 2.70 2.65 3h86A1 LEU 142 H 0.00 -0.09 -0.06 -0.55 8.37 7.68 3h86A1 LEU 142 HA 0.00 -0.07 0.33 -0.75 4.35 3.85 3h86A1 LEU 142 HB2 0.00 -0.00 -0.02 -0.04 1.64 1.58 3h86A1 LEU 142 HB3 0.00 0.01 -0.21 -0.04 1.64 1.40 3h86A1 LEU 142 HG -0.00 0.03 0.21 -0.04 1.64 1.84 3h86A1 LEU 142 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.84 3h86A1 LEU 142 HD23 -0.00 0.06 -0.26 -0.04 0.89 0.65 3h86A1 GLU 143 H 0.00 -0.02 0.02 -0.55 8.60 8.06 3h86A1 GLU 143 HA -0.00 0.27 0.56 -0.75 4.29 4.37 3h86A1 GLU 143 HB2 0.01 -0.02 -0.01 -0.04 2.09 2.03 3h86A1 GLU 143 HB3 -0.00 -0.14 0.12 -0.04 1.99 1.93 3h86A1 GLU 143 HG2 -0.01 0.17 -0.39 -0.04 2.34 2.07 3h86A1 GLU 143 HG3 -0.01 -0.06 -0.13 -0.04 2.34 2.09 3h86A1 THR 144 H 0.00 0.10 0.14 -0.55 8.28 7.98 3h86A1 THR 144 HA 0.00 0.20 0.35 -0.75 4.39 4.19 3h86A1 THR 144 HB 0.00 -0.12 0.05 -0.04 4.32 4.22 3h86A1 THR 144 HG23 -0.00 0.06 0.05 -0.04 1.22 1.29 3h86A1 THR 145 H 0.01 0.24 0.20 -0.55 8.28 8.17 3h86A1 THR 145 HA 0.02 0.12 0.46 -0.75 4.39 4.23 3h86A1 THR 145 HB 0.01 -0.00 0.16 -0.04 4.32 4.45 3h86A1 THR 145 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.08 3h86A1 ALA 146 H 0.01 0.17 -0.06 -0.55 8.40 7.97 3h86A1 ALA 146 HA 0.01 0.07 0.39 -0.75 4.34 4.05 3h86A1 ALA 146 HB3 0.00 0.04 0.04 -0.04 1.41 1.45 3h86A1 SER 147 H 0.02 0.17 -0.46 -0.55 8.46 7.64 3h86A1 SER 147 HA 0.05 0.12 0.56 -0.75 4.49 4.47 3h86A1 SER 147 HB2 0.02 0.06 0.08 -0.04 3.95 4.07 3h86A1 SER 147 HB3 0.01 -0.08 0.10 -0.04 3.93 3.92 3h86A1 ILE 148 H 0.04 0.40 -0.16 -0.55 8.25 7.98 3h86A1 ILE 148 HA 0.11 0.10 0.66 -0.75 4.18 4.29 3h86A1 ILE 148 HB 0.03 0.03 0.22 -0.04 1.89 2.13 3h86A1 ILE 148 HG12 0.05 -0.01 -0.02 -0.04 1.49 1.46 3h86A1 ILE 148 HG13 0.03 0.18 -0.03 -0.04 1.21 1.35 3h86A1 ILE 148 HG23 0.04 -0.01 -0.01 -0.04 0.93 0.91 3h86A1 ILE 148 HD13 0.02 -0.00 0.01 -0.04 0.88 0.87 3h86A1 GLU 149 H 0.04 0.43 0.05 -0.55 8.60 8.57 3h86A1 GLU 149 HA 0.04 0.02 0.40 -0.75 4.29 4.00 3h86A1 GLU 149 HB2 0.03 0.07 0.08 -0.04 2.09 2.23 3h86A1 GLU 149 HB3 0.05 0.04 0.03 -0.04 1.99 2.08 3h86A1 GLU 149 HG2 0.02 0.01 0.08 -0.04 2.34 2.41 3h86A1 GLU 149 HG3 0.02 0.03 0.02 -0.04 2.34 2.37 3h86A1 GLU 150 H 0.07 0.31 -0.42 -0.55 8.60 8.01 3h86A1 GLU 150 HA 0.02 0.08 0.58 -0.75 4.29 4.21 3h86A1 GLU 150 HB2 0.03 0.10 0.14 -0.04 2.09 2.31 3h86A1 GLU 150 HB3 0.13 0.05 0.12 -0.04 1.99 2.25 3h86A1 GLU 150 HG2 0.10 -0.03 -0.08 -0.04 2.34 2.28 3h86A1 GLU 150 HG3 -0.06 -0.00 0.06 -0.04 2.34 2.30 3h86A1 HIS 151 H 0.19 0.42 -0.14 -0.55 8.41 8.33 3h86A1 HIS 151 HA -0.38 0.03 0.53 -0.75 4.63 4.06 3h86A1 HIS 151 HB2 0.17 0.10 0.18 -0.04 3.26 3.68 3h86A1 HIS 151 HB3 0.03 0.07 0.21 -0.04 3.20 3.47 3h86A1 HIS 151 HD2 -0.28 -0.04 -0.04 -0.04 6.97 6.57 3h86A1 HIS 151 HE1 -0.12 -0.03 0.09 -0.04 7.75 7.64 3h86A1 GLN 152 H 0.03 0.79 0.03 -0.55 8.47 8.78 3h86A1 GLN 152 HA -0.18 0.01 0.47 -0.75 4.36 3.90 3h86A1 GLN 152 HB2 -0.01 0.00 0.07 -0.04 2.15 2.17 3h86A1 GLN 152 HB3 -0.05 0.00 0.05 -0.04 2.02 1.97 3h86A1 GLN 152 HG2 -0.12 -0.05 0.09 -0.04 2.40 2.28 3h86A1 GLN 152 HG3 -0.04 0.08 0.05 -0.04 2.39 2.43 3h86A1 GLN 152 HE21 -0.01 0.13 0.04 -0.04 6.97 7.09 3h86A1 GLN 152 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.61 3h86A1 PHE 153 H 0.11 0.33 -0.58 -0.55 8.34 7.65 3h86A1 PHE 153 HA -0.08 0.05 0.58 -0.75 4.62 4.41 3h86A1 PHE 153 HB2 -0.05 0.12 0.18 -0.04 3.15 3.37 3h86A1 PHE 153 HB3 -0.07 0.12 0.28 -0.04 3.06 3.34 3h86A1 PHE 153 HD2 -0.06 0.01 -0.23 -0.04 7.28 6.96 3h86A1 PHE 153 HE2 -0.04 0.00 -0.05 -0.04 7.38 7.26 3h86A1 PHE 153 HZ -0.03 0.02 -0.03 -0.04 7.32 7.24 3h86A1 MET 154 H 0.13 0.58 0.14 -0.55 8.47 8.77 3h86A1 MET 154 HA 0.04 0.01 0.59 -0.75 4.52 4.40 3h86A1 MET 154 HB2 -0.48 0.07 0.14 -0.04 2.15 1.84 3h86A1 MET 154 HB3 -0.23 -0.01 0.07 -0.04 2.03 1.82 3h86A1 MET 154 HG2 -0.03 0.17 0.17 -0.04 2.63 2.90 3h86A1 MET 154 HG3 -0.23 -0.03 0.04 -0.04 2.56 2.30 3h86A1 MET 154 HE3 0.04 0.00 0.02 -0.04 2.10 2.13 3h86A1 ASN 155 H -0.18 0.68 -0.32 -0.55 8.53 8.16 3h86A1 ASN 155 HA -0.17 -0.03 0.34 -0.75 4.76 4.16 3h86A1 ASN 155 HB2 -0.21 0.11 0.06 -0.04 2.88 2.81 3h86A1 ASN 155 HB3 -0.17 -0.05 -0.10 -0.04 2.79 2.43 3h86A1 ASN 155 HD21 -0.50 -0.01 -0.04 -0.04 7.03 6.44 3h86A1 ASN 155 HD22 -0.24 0.01 -0.03 -0.04 7.74 7.43 3h86A1 ARG 156 H -0.19 0.39 -0.38 -0.55 8.46 7.73 3h86A1 ARG 156 HA -0.17 0.02 0.48 -0.75 4.34 3.92 3h86A1 ARG 156 HB2 -0.32 0.28 0.26 -0.04 1.90 2.07 3h86A1 ARG 156 HB3 -0.25 -0.04 -0.02 -0.04 1.80 1.45 3h86A1 ARG 156 HG2 -0.14 -0.05 0.01 -0.04 1.67 1.46 3h86A1 ARG 156 HG3 -0.16 0.19 0.10 -0.04 1.67 1.77 3h86A1 ARG 156 HD2 -0.24 -0.01 0.03 -0.04 3.22 2.96 3h86A1 ARG 156 HD3 -0.18 -0.00 -0.01 -0.04 3.22 2.98 3h86A1 ALA 157 H -0.22 0.41 -0.05 -0.55 8.40 7.99 3h86A1 ALA 157 HA -0.17 0.06 0.56 -0.75 4.34 4.04 3h86A1 ALA 157 HB3 -0.09 0.01 0.07 -0.04 1.41 1.35 3h86A1 ALA 158 H -0.20 0.65 -0.14 -0.55 8.40 8.17 3h86A1 ALA 158 HA -0.39 0.02 0.57 -0.75 4.34 3.78 3h86A1 ALA 158 HB3 -0.26 0.02 0.03 -0.04 1.41 1.15 3h86A1 ALA 159 H -0.29 0.65 -0.15 -0.55 8.40 8.06 3h86A1 ALA 159 HA -0.45 0.02 0.06 -0.75 4.34 3.22 3h86A1 ALA 159 HB3 -0.09 -0.01 0.01 -0.04 1.41 1.27 3h86A1 MET 160 H -0.21 0.50 -0.27 -0.55 8.47 7.94 3h86A1 MET 160 HA -0.08 0.06 0.57 -0.75 4.52 4.31 3h86A1 MET 160 HB2 -0.12 0.04 0.09 -0.04 2.15 2.12 3h86A1 MET 160 HB3 -0.12 0.00 0.13 -0.04 2.03 2.00 3h86A1 MET 160 HG2 -0.07 -0.03 -0.04 -0.04 2.63 2.45 3h86A1 MET 160 HG3 -0.06 -0.02 -0.17 -0.04 2.56 2.26 3h86A1 MET 160 HE3 -0.03 -0.01 0.05 -0.04 2.10 2.06 3h86A1 SER 161 H -0.18 0.75 0.04 -0.55 8.46 8.53 3h86A1 SER 161 HA -0.05 -0.04 0.52 -0.75 4.49 4.16 3h86A1 SER 161 HB2 -0.28 0.19 0.18 -0.04 3.95 4.00 3h86A1 SER 161 HB3 -0.04 -0.09 -0.04 -0.04 3.93 3.72 3h86A1 TYR 162 H -0.16 0.34 -0.72 -0.55 8.29 7.20 3h86A1 TYR 162 HA -0.05 -0.03 0.23 -0.75 4.56 3.95 3h86A1 TYR 162 HB2 -0.05 0.19 0.01 -0.04 3.06 3.18 3h86A1 TYR 162 HB3 -0.05 -0.05 -0.05 -0.04 2.98 2.79 3h86A1 TYR 162 HD2 -0.07 -0.05 -0.10 -0.04 7.15 6.89 3h86A1 TYR 162 HE2 -0.09 -0.07 -0.04 -0.04 6.85 6.60 3h86A1 GLY 163 H 0.04 0.37 -0.09 -0.55 8.43 8.20 3h86A1 GLY 163 HA2 0.03 0.05 0.35 -0.51 4.01 3.94 3h86A1 GLY 163 HA3 0.01 0.03 0.25 -0.51 4.01 3.80 3h86A1 VAL 164 H 0.00 0.38 -0.18 -0.55 8.24 7.90 3h86A1 VAL 164 HA 0.00 0.04 0.34 -0.75 4.13 3.76 3h86A1 VAL 164 HB 0.00 0.11 0.09 -0.04 2.12 2.28 3h86A1 VAL 164 HG13 0.00 -0.02 -0.03 -0.04 0.97 0.88 3h86A1 VAL 164 HG23 -0.01 0.02 0.00 -0.04 0.95 0.91 3h86A1 LEU 165 H 0.04 0.27 -0.34 -0.55 8.37 7.79 3h86A1 LEU 165 HA 0.02 0.09 0.58 -0.75 4.35 4.28 3h86A1 LEU 165 HB2 0.04 0.01 0.14 -0.04 1.64 1.80 3h86A1 LEU 165 HB3 0.02 -0.06 -0.02 -0.04 1.64 1.54 3h86A1 LEU 165 HG 0.04 0.32 0.08 -0.04 1.64 2.05 3h86A1 LEU 165 HD13 0.04 -0.05 -0.02 -0.04 0.93 0.86 3h86A1 LEU 165 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.82 3h86A1 THR 166 H 0.03 0.40 0.11 -0.55 8.28 8.27 3h86A1 THR 166 HA 0.01 0.11 0.71 -0.75 4.39 4.47 3h86A1 THR 166 HB 0.00 0.17 0.04 -0.04 4.32 4.49 3h86A1 THR 166 HG23 -0.02 -0.03 0.00 -0.04 1.22 1.13 3h86A1 GLY 167 H 0.02 0.38 -0.21 -0.55 8.43 8.07 3h86A1 GLY 167 HA2 0.01 0.02 0.32 -0.51 4.01 3.85 3h86A1 GLY 167 HA3 0.01 -0.00 0.42 -0.51 4.01 3.93 3h86A1 ALA 168 H 0.02 -0.10 -0.55 -0.55 8.40 7.22 3h86A1 ALA 168 HA 0.01 0.25 0.42 -0.75 4.34 4.27 3h86A1 ALA 168 HB3 0.02 -0.01 -0.35 -0.04 1.41 1.03 3h86A1 THR 169 H 0.01 0.63 0.43 -0.55 8.28 8.80 3h86A1 THR 169 HA 0.00 0.16 0.95 -0.75 4.39 4.75 3h86A1 THR 169 HB -0.00 -0.07 0.04 -0.04 4.32 4.25 3h86A1 THR 169 HG23 0.00 0.03 0.03 -0.04 1.22 1.24 3h86A1 VAL 170 H -0.01 0.16 0.09 -0.55 8.24 7.93 3h86A1 VAL 170 HA -0.00 0.37 0.97 -0.75 4.13 4.71 3h86A1 VAL 170 HB -0.03 -0.05 0.12 -0.04 2.12 2.12 3h86A1 VAL 170 HG13 -0.04 -0.03 -0.24 -0.04 0.97 0.62 3h86A1 VAL 170 HG23 -0.01 0.02 -0.13 -0.04 0.95 0.79 3h86A1 LYS 171 H -0.01 0.82 0.34 -0.55 8.42 9.01 3h86A1 LYS 171 HA -0.02 0.09 0.75 -0.75 4.32 4.38 3h86A1 LYS 171 HB2 -0.01 0.04 -0.06 -0.04 1.87 1.80 3h86A1 LYS 171 HB3 -0.01 -0.01 0.05 -0.04 1.79 1.77 3h86A1 LYS 171 HG2 -0.02 0.00 -0.15 -0.04 1.46 1.25 3h86A1 LYS 171 HG3 -0.02 0.00 -0.36 -0.04 1.46 1.04 3h86A1 LYS 171 HD2 -0.02 -0.02 0.03 -0.04 1.69 1.64 3h86A1 LYS 171 HD3 -0.01 0.04 -0.05 -0.04 1.68 1.61 3h86A1 LYS 171 HE2 -0.02 0.03 -0.06 -0.04 2.99 2.90 3h86A1 LYS 171 HE3 -0.02 0.10 -0.07 -0.04 2.99 2.96 3h86A1 ILE 172 H -0.03 0.21 0.20 -0.55 8.25 8.08 3h86A1 ILE 172 HA -0.03 0.17 1.03 -0.75 4.18 4.59 3h86A1 ILE 172 HB -0.03 -0.00 0.10 -0.04 1.89 1.91 3h86A1 ILE 172 HG12 -0.05 -0.00 -0.07 -0.04 1.49 1.32 3h86A1 ILE 172 HG13 -0.05 0.07 -0.20 -0.04 1.21 0.99 3h86A1 ILE 172 HG23 -0.04 -0.02 -0.13 -0.04 0.93 0.70 3h86A1 ILE 172 HD13 -0.07 -0.01 -0.05 -0.04 0.88 0.71 3h86A1 VAL 173 H -0.03 0.69 0.38 -0.55 8.24 8.73 3h86A1 VAL 173 HA -0.02 0.14 0.93 -0.75 4.13 4.43 3h86A1 VAL 173 HB -0.02 0.00 -0.13 -0.04 2.12 1.94 3h86A1 VAL 173 HG13 -0.02 -0.01 -0.22 -0.04 0.97 0.68 3h86A1 VAL 173 HG23 -0.02 0.01 -0.38 -0.04 0.95 0.52 3h86A1 LYS 174 H -0.02 0.23 0.17 -0.55 8.42 8.25 3h86A1 LYS 174 HA -0.02 0.24 0.85 -0.75 4.32 4.64 3h86A1 LYS 174 HB2 -0.01 0.01 0.06 -0.04 1.87 1.89 3h86A1 LYS 174 HB3 -0.01 -0.04 -0.02 -0.04 1.79 1.68 3h86A1 LYS 174 HG2 -0.02 -0.05 -0.27 -0.04 1.46 1.07 3h86A1 LYS 174 HG3 -0.02 0.05 -0.07 -0.04 1.46 1.39 3h86A1 LYS 174 HD2 -0.02 -0.04 -0.12 -0.04 1.69 1.48 3h86A1 LYS 174 HD3 -0.02 -0.02 -0.23 -0.04 1.68 1.37 3h86A1 LYS 174 HE2 -0.03 0.03 -0.20 -0.04 2.99 2.76 3h86A1 LYS 174 HE3 -0.02 0.04 -0.11 -0.04 2.99 2.86 3h86A1 ASN 175 H -0.01 0.64 0.20 -0.55 8.53 8.82 3h86A1 ASN 175 HA -0.01 0.12 0.82 -0.75 4.76 4.93 3h86A1 ASN 175 HB2 -0.01 -0.03 -0.16 -0.04 2.88 2.64 3h86A1 ASN 175 HB3 -0.00 0.07 0.11 -0.04 2.79 2.92 3h86A1 ASN 175 HD21 -0.00 -0.09 -0.01 -0.04 7.03 6.89 3h86A1 ASN 175 HD22 0.00 0.12 0.03 -0.04 7.74 7.85 3h86A1 LYS 176 H -0.01 0.15 -0.01 -0.55 8.42 7.99 3h86A1 LYS 176 HA -0.00 0.09 0.72 -0.75 4.32 4.37 3h86A1 LYS 176 HB2 -0.00 0.06 0.07 -0.04 1.87 1.96 3h86A1 LYS 176 HB3 -0.00 -0.04 0.20 -0.04 1.79 1.91 3h86A1 LYS 176 HG2 -0.00 -0.06 0.03 -0.04 1.46 1.39 3h86A1 LYS 176 HG3 -0.01 -0.05 -0.06 -0.04 1.46 1.30 3h86A1 LYS 176 HD2 -0.01 0.05 0.01 -0.04 1.69 1.71 3h86A1 LYS 176 HD3 -0.00 0.01 0.03 -0.04 1.68 1.67 3h86A1 LYS 176 HE2 -0.01 -0.05 -0.02 -0.04 2.99 2.87 3h86A1 LYS 176 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 3h86A1 ASN 177 H -0.00 0.10 0.16 -0.55 8.53 8.23 3h86A1 ASN 177 HA -0.00 0.11 0.64 -0.75 4.76 4.76 3h86A1 ASN 177 HB2 -0.00 -0.02 0.16 -0.04 2.88 2.98 3h86A1 ASN 177 HB3 -0.00 0.07 -0.04 -0.04 2.79 2.79 3h86A1 ASN 177 HD21 0.00 0.11 -0.01 -0.04 7.03 7.09 3h86A1 ASN 177 HD22 0.00 0.01 -0.04 -0.04 7.74 7.67 3h86A1 GLY 178 H -0.00 0.18 0.16 -0.55 8.43 8.23 3h86A1 GLY 178 HA2 -0.00 0.04 0.38 -0.51 4.01 3.91 3h86A1 GLY 178 HA3 -0.00 0.13 0.48 -0.51 4.01 4.11 3h86A1 LEU 179 H -0.00 0.30 -0.98 -0.55 8.37 7.14 3h86A1 LEU 179 HA -0.00 0.35 1.17 -0.75 4.35 5.11 3h86A1 LEU 179 HB2 -0.00 -0.09 0.10 -0.04 1.64 1.61 3h86A1 LEU 179 HB3 -0.00 -0.02 0.12 -0.04 1.64 1.69 3h86A1 LEU 179 HG -0.00 0.19 -0.26 -0.04 1.64 1.52 3h86A1 LEU 179 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.85 3h86A1 LEU 179 HD23 -0.00 0.03 -0.08 -0.04 0.89 0.79 3h86A1 VAL 180 H -0.00 0.25 -0.42 -0.55 8.24 7.52 3h86A1 VAL 180 HA -0.00 0.09 0.20 -0.75 4.13 3.66 3h86A1 VAL 180 HB -0.00 0.06 -0.12 -0.04 2.12 2.02 3h86A1 VAL 180 HG13 -0.00 0.02 -0.04 -0.04 0.97 0.90 3h86A1 VAL 180 HG23 -0.00 0.03 -0.06 -0.04 0.95 0.88 3h86A1 ASP 181 H -0.00 0.14 -0.27 -0.55 8.40 7.71 3h86A1 ASP 181 HA -0.01 0.13 0.63 -0.75 4.63 4.62 3h86A1 ASP 181 HB2 -0.00 0.03 0.03 -0.04 2.71 2.73 3h86A1 ASP 181 HB3 -0.01 0.06 0.07 -0.04 2.70 2.79 3h86A1 ASN 182 H -0.01 0.41 -0.20 -0.55 8.53 8.18 3h86A1 ASN 182 HA -0.01 0.11 0.57 -0.75 4.76 4.68 3h86A1 ASN 182 HB2 -0.01 0.10 0.15 -0.04 2.88 3.08 3h86A1 ASN 182 HB3 -0.01 0.02 0.02 -0.04 2.79 2.78 3h86A1 ASN 182 HD21 -0.01 0.01 0.02 -0.04 7.03 7.00 3h86A1 ASN 182 HD22 -0.01 0.01 0.03 -0.04 7.74 7.73 3h86A1 ALA 183 H -0.01 0.18 -0.12 -0.55 8.40 7.90 3h86A1 ALA 183 HA -0.01 0.10 0.41 -0.75 4.34 4.08 3h86A1 ALA 183 HB3 -0.01 0.06 0.02 -0.04 1.41 1.44 3h86A1 VAL 184 H -0.01 0.27 -0.10 -0.55 8.24 7.85 3h86A1 VAL 184 HA -0.02 0.17 0.34 -0.75 4.13 3.87 3h86A1 VAL 184 HB -0.01 0.01 0.14 -0.04 2.12 2.22 3h86A1 VAL 184 HG13 -0.01 0.01 -0.20 -0.04 0.97 0.72 3h86A1 VAL 184 HG23 -0.01 0.09 0.11 -0.04 0.95 1.10 3h86A1 GLU 185 H -0.01 0.28 -0.41 -0.55 8.60 7.91 3h86A1 GLU 185 HA -0.02 0.06 0.26 -0.75 4.29 3.84 3h86A1 GLU 185 HB2 -0.01 0.07 0.12 -0.04 2.09 2.24 3h86A1 GLU 185 HB3 -0.01 0.05 0.10 -0.04 1.99 2.09 3h86A1 GLU 185 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.29 3h86A1 GLU 185 HG3 -0.01 0.01 -0.05 -0.04 2.34 2.24 3h86A1 GLU 186 H -0.02 0.45 -0.12 -0.55 8.60 8.37 3h86A1 GLU 186 HA -0.02 0.04 0.51 -0.75 4.29 4.08 3h86A1 GLU 186 HB2 -0.01 0.23 0.23 -0.04 2.09 2.50 3h86A1 GLU 186 HB3 -0.02 0.01 0.10 -0.04 1.99 2.04 3h86A1 GLU 186 HG2 -0.01 0.01 0.08 -0.04 2.34 2.37 3h86A1 GLU 186 HG3 -0.01 -0.03 0.06 -0.04 2.34 2.32 3h86A1 LEU 187 H -0.03 0.58 -0.32 -0.55 8.37 8.06 3h86A1 LEU 187 HA -0.04 0.02 0.33 -0.75 4.35 3.90 3h86A1 LEU 187 HB2 -0.03 0.14 0.01 -0.04 1.64 1.72 3h86A1 LEU 187 HB3 -0.05 0.15 0.01 -0.04 1.64 1.72 3h86A1 LEU 187 HG -0.04 -0.08 -0.15 -0.04 1.64 1.32 3h86A1 LEU 187 HD13 -0.06 0.02 -0.18 -0.04 0.93 0.67 3h86A1 LEU 187 HD23 -0.08 -0.01 -0.11 -0.04 0.89 0.66 3h86A1 MET 188 H -0.04 0.39 -0.07 -0.55 8.47 8.21 3h86A1 MET 188 HA -0.07 0.07 0.47 -0.75 4.52 4.24 3h86A1 MET 188 HB2 -0.02 0.06 0.18 -0.04 2.15 2.33 3h86A1 MET 188 HB3 -0.02 -0.00 0.01 -0.04 2.03 1.98 3h86A1 MET 188 HG2 -0.05 0.05 0.12 -0.04 2.63 2.71 3h86A1 MET 188 HG3 -0.03 0.27 0.10 -0.04 2.56 2.85 3h86A1 MET 188 HE3 -0.01 -0.02 -0.06 -0.04 2.10 1.97 3h86A1 SER 189 H -0.02 0.51 -0.13 -0.55 8.46 8.28 3h86A1 SER 189 HA -0.01 0.01 0.31 -0.75 4.49 4.05 3h86A1 SER 189 HB2 -0.01 0.20 0.09 -0.04 3.95 4.18 3h86A1 SER 189 HB3 -0.01 -0.06 0.06 -0.04 3.93 3.89 3h86A1 VAL 190 H -0.03 0.09 -0.87 -0.55 8.24 6.89 3h86A1 VAL 190 HA -0.01 0.15 0.82 -0.75 4.13 4.34 3h86A1 VAL 190 HB -0.01 -0.04 -0.07 -0.04 2.12 1.96 3h86A1 VAL 190 HG13 -0.03 0.03 -0.02 -0.04 0.97 0.91 3h86A1 VAL 190 HG23 -0.01 -0.02 -0.03 -0.04 0.95 0.85 3h86A1 LEU 191 H -0.06 0.17 -0.04 -0.55 8.37 7.90 3h86A1 LEU 191 HA -0.12 -0.00 0.50 -0.75 4.35 3.98 3h86A1 LEU 191 HB2 -0.13 0.20 0.22 -0.04 1.64 1.88 3h86A1 LEU 191 HB3 -0.19 -0.01 0.01 -0.04 1.64 1.41 3h86A1 LEU 191 HG -0.27 -0.04 -0.06 -0.04 1.64 1.24 3h86A1 LEU 191 HD13 -0.23 -0.02 -0.15 -0.04 0.93 0.49 3h86A1 LEU 191 HD23 -1.10 -0.01 -0.04 -0.04 0.89 -0.31 3h86A1 ARG 192 H -0.01 0.75 -0.06 -0.55 8.46 8.59 3h86A1 ARG 192 HA 0.13 0.08 0.26 -0.75 4.34 4.06 3h86A1 ARG 192 HB2 0.02 0.06 0.03 -0.04 1.90 1.97 3h86A1 ARG 192 HB3 0.03 -0.01 0.01 -0.04 1.80 1.79 3h86A1 ARG 192 HG2 0.06 0.00 0.03 -0.04 1.67 1.72 3h86A1 ARG 192 HG3 0.06 -0.01 0.00 -0.04 1.67 1.69 3h86A1 ARG 192 HD2 0.02 -0.02 -0.00 -0.04 3.22 3.18 3h86A1 ARG 192 HD3 0.03 0.01 0.01 -0.04 3.22 3.23