============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 25 0.840 -4.658 -14.528 43.269 -99.200 -91.000 HIS 32 0.900 6.772 -16.870 40.525 -99.200 -91.000 TRP 35 1.040 -0.247 -5.726 39.106 -99.200 -91.000 TRP6 35 1.020 -2.460 -4.955 38.698 -99.200 -91.000 TYR 36 0.840 2.970 -9.314 31.508 -99.200 -91.000 TYR 62 0.840 4.775 1.559 36.158 -99.200 -91.000 HIS 72 0.900 -6.474 -6.660 47.209 -99.200 -91.000 HIS 76 0.900 -0.698 1.571 45.719 -99.200 -91.000 TYR 88 0.840 -1.583 0.564 33.206 -99.200 -91.000 PHE 89 1.000 -4.748 -6.785 29.559 -99.200 -91.000 PHE 100 1.000 -2.488 -12.252 29.982 -99.200 -91.000 TYR 111 0.840 -5.062 19.257 35.932 -99.200 -91.000 TYR 120 0.840 -9.930 27.122 13.757 -99.200 -91.000 PHE 135 1.000 -14.958 21.883 20.256 -99.200 -91.000 PHE 138 1.000 -12.186 19.817 22.462 -99.200 -91.000 PHE 153 1.000 -21.009 8.869 9.585 -99.200 -91.000 TRP 172 1.040 -17.036 12.150 8.114 -99.200 -91.000 TRP6 172 1.020 -15.523 11.531 9.826 -99.200 -91.000 PHE 178 1.000 -29.020 19.942 10.329 -99.200 -91.000 PHE 184 1.000 -17.263 19.565 16.342 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2q86A1 LYS 0 HA 0.01 -0.12 0.23 -0.75 4.32 3.69 2q86A1 LYS 0 HB2 0.01 -0.04 0.04 -0.04 1.87 1.84 2q86A1 LYS 0 HB3 0.01 -0.02 0.04 -0.04 1.79 1.78 2q86A1 LYS 0 HG2 0.01 -0.04 -0.06 -0.04 1.46 1.34 2q86A1 LYS 0 HG3 0.02 0.20 -0.35 -0.04 1.46 1.28 2q86A1 LYS 0 HD2 0.02 -0.11 0.05 -0.04 1.69 1.61 2q86A1 LYS 0 HD3 0.01 -0.04 -0.00 -0.04 1.68 1.61 2q86A1 LYS 0 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.91 2q86A1 LYS 0 HE3 0.02 0.20 -0.02 -0.04 2.99 3.15 2q86A1 THR 1 H 0.02 0.04 0.10 -0.55 8.28 7.88 2q86A1 THR 1 HA 0.02 0.06 0.45 -0.75 4.39 4.16 2q86A1 THR 1 HB 0.03 0.01 0.17 -0.04 4.32 4.48 2q86A1 THR 1 HG23 0.03 -0.01 -0.04 -0.04 1.22 1.16 2q86A1 GLN 2 H 0.03 0.13 0.20 -0.55 8.47 8.28 2q86A1 GLN 2 HA 0.04 0.24 0.85 -0.75 4.36 4.74 2q86A1 GLN 2 HB2 0.03 0.03 0.10 -0.04 2.15 2.27 2q86A1 GLN 2 HB3 0.05 -0.18 0.15 -0.04 2.02 2.00 2q86A1 GLN 2 HG2 0.03 0.05 -0.08 -0.04 2.40 2.36 2q86A1 GLN 2 HG3 0.02 0.15 -0.04 -0.04 2.39 2.48 2q86A1 GLN 2 HE21 0.03 -0.01 -0.01 -0.04 6.97 6.94 2q86A1 GLN 2 HE22 0.03 0.03 -0.15 -0.04 7.69 7.57 2q86A1 VAL 3 H 0.04 0.17 -0.08 -0.55 8.24 7.82 2q86A1 VAL 3 HA 0.08 0.24 0.93 -0.75 4.13 4.62 2q86A1 VAL 3 HB 0.02 0.03 -0.15 -0.04 2.12 1.97 2q86A1 VAL 3 HG13 -0.05 0.00 -0.17 -0.04 0.97 0.71 2q86A1 VAL 3 HG23 -0.03 0.01 -0.26 -0.04 0.95 0.64 2q86A1 GLU 4 H 0.04 0.81 0.36 -0.55 8.60 9.27 2q86A1 GLU 4 HA 0.04 0.08 0.99 -0.75 4.29 4.65 2q86A1 GLU 4 HB2 0.03 0.05 0.05 -0.04 2.09 2.18 2q86A1 GLU 4 HB3 0.03 0.02 0.01 -0.04 1.99 2.02 2q86A1 GLU 4 HG2 0.03 0.01 -0.03 -0.04 2.34 2.31 2q86A1 GLU 4 HG3 0.03 -0.06 -0.50 -0.04 2.34 1.77 2q86A1 GLN 5 H 0.04 0.21 0.23 -0.55 8.47 8.41 2q86A1 GLN 5 HA 0.06 0.27 1.06 -0.75 4.36 5.00 2q86A1 GLN 5 HB2 0.06 -0.02 -0.01 -0.04 2.15 2.14 2q86A1 GLN 5 HB3 0.11 0.15 -0.02 -0.04 2.02 2.22 2q86A1 GLN 5 HG2 -0.03 0.12 0.01 -0.04 2.40 2.46 2q86A1 GLN 5 HG3 0.00 -0.13 -0.26 -0.04 2.39 1.95 2q86A1 GLN 5 HE21 0.17 0.36 0.06 -0.04 6.97 7.52 2q86A1 GLN 5 HE22 0.28 0.14 -0.08 -0.04 7.69 7.99 2q86A1 SER 6 H 0.09 0.60 0.29 -0.55 8.46 8.90 2q86A1 SER 6 HA 0.04 -0.02 0.43 -0.75 4.49 4.18 2q86A1 SER 6 HB2 0.04 0.04 -0.16 -0.04 3.95 3.82 2q86A1 SER 6 HB3 0.04 -0.02 -0.01 -0.04 3.93 3.90 2q86A1 PRO 7 HA 0.02 0.03 0.40 -0.51 4.44 4.39 2q86A1 PRO 7 HB2 0.01 0.02 -0.22 -0.04 2.28 2.04 2q86A1 PRO 7 HB3 0.01 0.08 0.12 -0.04 2.02 2.19 2q86A1 PRO 7 HG2 -0.01 0.03 0.04 -0.04 2.03 2.04 2q86A1 PRO 7 HG3 -0.00 0.01 0.10 -0.04 2.03 2.10 2q86A1 PRO 7 HD2 -0.01 0.05 0.30 -0.04 3.68 3.98 2q86A1 PRO 7 HD3 -0.01 0.24 0.39 -0.04 3.65 4.23 2q86A1 GLN 8 H 0.02 0.11 0.21 -0.55 8.47 8.27 2q86A1 GLN 8 HA 0.03 0.23 0.72 -0.75 4.36 4.60 2q86A1 GLN 8 HB2 0.03 0.01 0.21 -0.04 2.15 2.36 2q86A1 GLN 8 HB3 0.02 -0.05 0.20 -0.04 2.02 2.15 2q86A1 GLN 8 HG2 0.02 -0.01 -0.08 -0.04 2.40 2.29 2q86A1 GLN 8 HG3 0.03 0.08 0.13 -0.04 2.39 2.59 2q86A1 GLN 8 HE21 0.02 -0.02 0.05 -0.04 6.97 6.98 2q86A1 GLN 8 HE22 0.03 0.03 0.08 -0.04 7.69 7.79 2q86A1 SER 9 H 0.02 0.15 0.12 -0.55 8.46 8.21 2q86A1 SER 9 HA 0.02 0.27 0.62 -0.75 4.49 4.65 2q86A1 SER 9 HB2 0.02 0.04 0.09 -0.04 3.95 4.05 2q86A1 SER 9 HB3 0.02 0.07 -0.05 -0.04 3.93 3.92 2q86A1 LEU 10 H 0.02 0.68 0.33 -0.55 8.37 8.86 2q86A1 LEU 10 HA 0.01 0.06 0.50 -0.75 4.35 4.16 2q86A1 LEU 10 HB2 -0.00 -0.00 0.07 -0.04 1.64 1.67 2q86A1 LEU 10 HB3 -0.00 0.09 -0.11 -0.04 1.64 1.58 2q86A1 LEU 10 HG -0.01 -0.04 -0.20 -0.04 1.64 1.34 2q86A1 LEU 10 HD13 -0.03 0.00 -0.09 -0.04 0.93 0.77 2q86A1 LEU 10 HD23 -0.01 0.04 -0.18 -0.04 0.89 0.70 2q86A1 VAL 11 H 0.00 0.23 0.15 -0.55 8.24 8.07 2q86A1 VAL 11 HA 0.00 0.27 1.01 -0.75 4.13 4.66 2q86A1 VAL 11 HB -0.00 -0.02 0.15 -0.04 2.12 2.21 2q86A1 VAL 11 HG13 -0.01 0.00 -0.14 -0.04 0.97 0.78 2q86A1 VAL 11 HG23 0.01 -0.01 -0.13 -0.04 0.95 0.79 2q86A1 VAL 12 H -0.01 0.76 0.35 -0.55 8.24 8.79 2q86A1 VAL 12 HA -0.02 0.19 1.02 -0.75 4.13 4.56 2q86A1 VAL 12 HB -0.01 0.01 0.02 -0.04 2.12 2.09 2q86A1 VAL 12 HG13 -0.02 -0.00 -0.24 -0.04 0.97 0.67 2q86A1 VAL 12 HG23 -0.02 0.02 -0.22 -0.04 0.95 0.69 2q86A1 ARG 13 H -0.04 0.13 0.15 -0.55 8.46 8.14 2q86A1 ARG 13 HA -0.18 0.21 0.72 -0.75 4.34 4.34 2q86A1 ARG 13 HB2 -0.06 -0.04 0.11 -0.04 1.90 1.86 2q86A1 ARG 13 HB3 -0.63 0.06 0.01 -0.04 1.80 1.20 2q86A1 ARG 13 HG2 -0.38 0.07 -0.09 -0.04 1.67 1.23 2q86A1 ARG 13 HG3 -0.15 -0.03 -0.07 -0.04 1.67 1.38 2q86A1 ARG 13 HD2 -0.05 -0.01 -0.00 -0.04 3.22 3.11 2q86A1 ARG 13 HD3 -0.67 -0.00 -0.03 -0.04 3.22 2.48 2q86A1 GLN 14 H -0.11 0.61 0.23 -0.55 8.47 8.65 2q86A1 GLN 14 HA 0.02 0.01 0.18 -0.75 4.36 3.81 2q86A1 GLN 14 HB2 -0.00 0.01 -0.15 -0.04 2.15 1.97 2q86A1 GLN 14 HB3 0.08 -0.09 0.10 -0.04 2.02 2.07 2q86A1 GLN 14 HG2 0.04 0.21 -0.08 -0.04 2.40 2.54 2q86A1 GLN 14 HG3 0.02 -0.16 -0.09 -0.04 2.39 2.12 2q86A1 GLN 14 HE21 0.03 -0.00 0.01 -0.04 6.97 6.96 2q86A1 GLN 14 HE22 0.03 0.10 -0.02 -0.04 7.69 7.75 2q86A1 GLY 15 H 0.03 0.47 0.13 -0.55 8.43 8.52 2q86A1 GLY 15 HA2 0.02 0.03 0.27 -0.51 4.01 3.83 2q86A1 GLY 15 HA3 0.06 0.10 0.63 -0.51 4.01 4.29 2q86A1 GLU 16 H 0.05 0.48 -0.27 -0.55 8.60 8.32 2q86A1 GLU 16 HA 0.03 0.04 0.61 -0.75 4.29 4.21 2q86A1 GLU 16 HB2 0.02 0.08 0.06 -0.04 2.09 2.20 2q86A1 GLU 16 HB3 0.01 0.10 0.05 -0.04 1.99 2.12 2q86A1 GLU 16 HG2 0.10 0.06 -0.06 -0.04 2.34 2.40 2q86A1 GLU 16 HG3 0.04 -0.13 0.07 -0.04 2.34 2.29 2q86A1 ASN 17 H 0.00 0.11 0.23 -0.55 8.53 8.32 2q86A1 ASN 17 HA -0.02 0.18 0.82 -0.75 4.76 4.98 2q86A1 ASN 17 HB2 0.00 -0.03 0.08 -0.04 2.88 2.89 2q86A1 ASN 17 HB3 0.01 0.09 0.07 -0.04 2.79 2.92 2q86A1 ASN 17 HD21 -0.01 0.01 0.04 -0.04 7.03 7.04 2q86A1 ASN 17 HD22 0.01 0.01 0.02 -0.04 7.74 7.74 2q86A1 CYS 18 H -0.05 0.58 0.35 -0.55 8.50 8.83 2q86A1 CYS 18 HA -0.05 0.15 0.48 -0.75 4.58 4.41 2q86A1 CYS 18 HB2 -0.08 0.00 0.07 -0.04 2.97 2.93 2q86A1 CYS 18 HB3 -0.05 0.07 -0.14 -0.04 2.97 2.81 2q86A1 VAL 19 H -0.10 0.25 0.15 -0.55 8.24 7.99 2q86A1 VAL 19 HA -0.32 0.23 1.11 -0.75 4.13 4.39 2q86A1 VAL 19 HB -0.12 -0.01 0.07 -0.04 2.12 2.02 2q86A1 VAL 19 HG13 -0.48 0.01 -0.15 -0.04 0.97 0.32 2q86A1 VAL 19 HG23 -0.05 -0.01 -0.17 -0.04 0.95 0.68 2q86A1 LEU 20 H -0.39 0.84 0.42 -0.55 8.37 8.70 2q86A1 LEU 20 HA -0.09 0.26 1.08 -0.75 4.35 4.85 2q86A1 LEU 20 HB2 -0.57 -0.09 0.05 -0.04 1.64 0.99 2q86A1 LEU 20 HB3 -0.00 0.07 0.09 -0.04 1.64 1.75 2q86A1 LEU 20 HG -0.36 -0.01 -0.12 -0.04 1.64 1.10 2q86A1 LEU 20 HD13 -0.42 -0.00 -0.10 -0.04 0.93 0.37 2q86A1 LEU 20 HD23 -0.14 0.03 -0.23 -0.04 0.89 0.51 2q86A1 GLN 21 H 0.10 0.80 0.47 -0.55 8.47 9.29 2q86A1 GLN 21 HA 0.09 0.24 1.15 -0.75 4.36 5.08 2q86A1 GLN 21 HB2 0.03 -0.04 -0.13 -0.04 2.15 1.98 2q86A1 GLN 21 HB3 0.05 0.01 0.09 -0.04 2.02 2.12 2q86A1 GLN 21 HG2 -0.29 0.09 0.09 -0.04 2.40 2.25 2q86A1 GLN 21 HG3 0.14 -0.05 -0.06 -0.04 2.39 2.38 2q86A1 GLN 21 HE21 0.01 -0.02 -0.25 -0.04 6.97 6.67 2q86A1 GLN 21 HE22 -0.12 0.03 -0.18 -0.04 7.69 7.38 2q86A1 CYS 22 H -0.03 0.71 0.45 -0.55 8.50 9.07 2q86A1 CYS 22 HA 0.02 0.27 0.93 -0.75 4.58 5.05 2q86A1 CYS 22 HB2 -0.20 -0.00 -0.13 -0.04 2.97 2.60 2q86A1 CYS 22 HB3 0.03 -0.05 -0.00 -0.04 2.97 2.90 2q86A1 ASN 23 H 0.01 0.66 0.42 -0.55 8.53 9.07 2q86A1 ASN 23 HA 0.00 0.20 0.66 -0.75 4.76 4.86 2q86A1 ASN 23 HB2 -0.04 0.27 0.28 -0.04 2.88 3.35 2q86A1 ASN 23 HB3 -0.01 -0.07 0.12 -0.04 2.79 2.79 2q86A1 ASN 23 HD21 0.02 -0.07 -0.09 -0.04 7.03 6.84 2q86A1 ASN 23 HD22 -0.01 0.15 -0.06 -0.04 7.74 7.78 2q86A1 TYR 24 H -0.35 0.65 0.39 -0.55 8.29 8.43 2q86A1 TYR 24 HA -0.01 0.19 1.06 -0.75 4.56 5.05 2q86A1 TYR 24 HB2 -0.03 -0.05 0.22 -0.04 3.06 3.15 2q86A1 TYR 24 HB3 -0.05 -0.08 -0.18 -0.04 2.98 2.63 2q86A1 TYR 24 HD2 -0.03 -0.05 -0.24 -0.04 7.15 6.79 2q86A1 TYR 24 HE2 -0.00 0.02 -0.20 -0.04 6.85 6.63 2q86A1 SER 25 H 0.15 0.46 0.37 -0.55 8.46 8.90 2q86A1 SER 25 HA 0.01 0.21 0.88 -0.75 4.49 4.84 2q86A1 SER 25 HB2 0.02 -0.03 0.15 -0.04 3.95 4.06 2q86A1 SER 25 HB3 0.02 0.01 -0.02 -0.04 3.93 3.89 2q86A1 VAL 26 H 0.27 0.02 0.13 -0.55 8.24 8.12 2q86A1 VAL 26 HA 0.06 0.07 0.44 -0.75 4.13 3.95 2q86A1 VAL 26 HB 0.01 0.08 0.03 -0.04 2.12 2.20 2q86A1 VAL 26 HG13 0.05 -0.03 0.06 -0.04 0.97 1.01 2q86A1 VAL 26 HG23 -0.09 0.01 -0.30 -0.04 0.95 0.53 2q86A1 THR 27 H 0.04 0.29 0.21 -0.55 8.28 8.27 2q86A1 THR 27 HA 0.05 -0.01 0.43 -0.75 4.39 4.10 2q86A1 THR 27 HB 0.03 0.01 0.07 -0.04 4.32 4.38 2q86A1 THR 27 HG23 0.02 -0.02 -0.03 -0.04 1.22 1.15 2q86A1 PRO 28 HA 0.01 0.08 0.34 -0.51 4.44 4.36 2q86A1 PRO 28 HB2 -0.02 -0.07 -0.00 -0.04 2.28 2.15 2q86A1 PRO 28 HB3 -0.00 0.06 0.09 -0.04 2.02 2.12 2q86A1 PRO 28 HG2 -0.01 -0.03 0.07 -0.04 2.03 2.02 2q86A1 PRO 28 HG3 -0.00 0.04 0.09 -0.04 2.03 2.11 2q86A1 PRO 28 HD2 -0.00 0.14 0.35 -0.04 3.68 4.13 2q86A1 PRO 28 HD3 0.00 0.11 0.22 -0.04 3.65 3.94 2q86A1 ASP 29 H -0.01 0.17 -0.03 -0.55 8.40 7.99 2q86A1 ASP 29 HA -0.12 0.13 0.71 -0.75 4.63 4.59 2q86A1 ASP 29 HB2 -0.17 -0.01 0.04 -0.04 2.71 2.53 2q86A1 ASP 29 HB3 0.01 0.25 -0.13 -0.04 2.70 2.79 2q86A1 ASN 30 H -0.08 0.11 -0.09 -0.55 8.53 7.92 2q86A1 ASN 30 HA -0.18 0.12 0.40 -0.75 4.76 4.35 2q86A1 ASN 30 HB2 -0.14 -0.04 0.03 -0.04 2.88 2.70 2q86A1 ASN 30 HB3 -0.38 0.04 0.03 -0.04 2.79 2.44 2q86A1 ASN 30 HD21 -0.02 0.02 -0.01 -0.04 7.03 6.98 2q86A1 ASN 30 HD22 -0.01 -0.00 -0.02 -0.04 7.74 7.66 2q86A1 HIS 31 H -0.06 0.03 -0.09 -0.55 8.41 7.75 2q86A1 HIS 31 HA -0.03 0.37 0.89 -0.75 4.63 5.12 2q86A1 HIS 31 HB2 -0.05 -0.01 -0.12 -0.04 3.26 3.04 2q86A1 HIS 31 HB3 -0.03 0.03 -0.03 -0.04 3.20 3.12 2q86A1 HIS 31 HD2 -0.02 -0.08 -0.20 -0.04 6.97 6.63 2q86A1 HIS 31 HE1 -0.00 -0.02 -0.08 -0.04 7.75 7.60 2q86A1 LEU 32 H 0.04 0.65 0.32 -0.55 8.37 8.83 2q86A1 LEU 32 HA -0.16 0.27 0.87 -0.75 4.35 4.57 2q86A1 LEU 32 HB2 -0.15 0.03 -0.13 -0.04 1.64 1.35 2q86A1 LEU 32 HB3 -0.01 -0.06 -0.01 -0.04 1.64 1.52 2q86A1 LEU 32 HG -0.31 0.08 -0.10 -0.04 1.64 1.28 2q86A1 LEU 32 HD13 -0.13 -0.01 -0.21 -0.04 0.93 0.54 2q86A1 LEU 32 HD23 -0.23 -0.01 -0.37 -0.04 0.89 0.23 2q86A1 ARG 33 H -0.19 0.76 0.35 -0.55 8.46 8.83 2q86A1 ARG 33 HA -0.03 0.22 1.08 -0.75 4.34 4.86 2q86A1 ARG 33 HB2 -0.03 -0.01 0.01 -0.04 1.90 1.83 2q86A1 ARG 33 HB3 -0.25 0.03 0.03 -0.04 1.80 1.57 2q86A1 ARG 33 HG2 -0.07 0.00 0.00 -0.04 1.67 1.57 2q86A1 ARG 33 HG3 -0.04 -0.09 -0.47 -0.04 1.67 1.03 2q86A1 ARG 33 HD2 0.02 0.04 -0.13 -0.04 3.22 3.11 2q86A1 ARG 33 HD3 -0.03 -0.01 -0.10 -0.04 3.22 3.03 2q86A1 TRP 34 H 0.12 0.36 0.28 -0.55 7.97 8.19 2q86A1 TRP 34 HA 0.03 0.39 1.10 -0.75 4.62 5.40 2q86A1 TRP 34 HB2 -0.09 -0.10 0.07 -0.04 3.23 3.07 2q86A1 TRP 34 HB3 -0.01 0.07 -0.06 -0.04 3.23 3.18 2q86A1 TRP 34 HD1 -0.02 -0.04 -0.26 -0.04 7.22 6.85 2q86A1 TRP 34 HE1 0.00 0.02 -0.28 -0.04 10.20 9.91 2q86A1 TRP 34 HE3 0.08 0.06 -0.27 -0.04 7.59 7.42 2q86A1 TRP 34 HZ2 -0.04 0.04 -0.50 -0.04 7.44 6.90 2q86A1 TRP 34 HZ3 0.02 0.05 -0.28 -0.04 7.13 6.88 2q86A1 TRP 34 HH2 -0.04 0.09 -0.53 -0.04 7.19 6.67 2q86A1 TYR 35 H 0.38 0.67 0.30 -0.55 8.29 9.09 2q86A1 TYR 35 HA 0.09 0.22 0.93 -0.75 4.56 5.05 2q86A1 TYR 35 HB2 0.20 -0.02 -0.03 -0.04 3.06 3.17 2q86A1 TYR 35 HB3 0.16 0.02 -0.13 -0.04 2.98 2.99 2q86A1 TYR 35 HD2 -0.04 -0.00 -0.43 -0.04 7.15 6.63 2q86A1 TYR 35 HE2 -0.08 0.01 -0.18 -0.04 6.85 6.56 2q86A1 LYS 36 H 0.14 0.64 0.34 -0.55 8.42 8.99 2q86A1 LYS 36 HA -0.29 0.25 0.93 -0.75 4.32 4.46 2q86A1 LYS 36 HB2 -0.06 -0.03 -0.03 -0.04 1.87 1.70 2q86A1 LYS 36 HB3 -0.01 -0.02 0.12 -0.04 1.79 1.84 2q86A1 LYS 36 HG2 -0.15 -0.04 -0.29 -0.04 1.46 0.94 2q86A1 LYS 36 HG3 -0.67 0.05 -0.12 -0.04 1.46 0.67 2q86A1 LYS 36 HD2 0.17 -0.04 -0.09 -0.04 1.69 1.69 2q86A1 LYS 36 HD3 0.06 -0.05 -0.09 -0.04 1.68 1.57 2q86A1 LYS 36 HE2 0.11 0.09 -0.15 -0.04 2.99 3.00 2q86A1 LYS 36 HE3 0.20 -0.08 -0.07 -0.04 2.99 3.01 2q86A1 GLN 37 H -0.16 0.75 0.28 -0.55 8.47 8.79 2q86A1 GLN 37 HA 0.06 0.27 0.89 -0.75 4.36 4.82 2q86A1 GLN 37 HB2 0.25 -0.08 -0.18 -0.04 2.15 2.11 2q86A1 GLN 37 HB3 0.21 -0.05 0.09 -0.04 2.02 2.23 2q86A1 GLN 37 HG2 0.07 0.10 -0.30 -0.04 2.40 2.23 2q86A1 GLN 37 HG3 0.07 0.15 -0.28 -0.04 2.39 2.30 2q86A1 GLN 37 HE21 0.00 -0.09 -0.04 -0.04 6.97 6.80 2q86A1 GLN 37 HE22 0.02 0.32 0.03 -0.04 7.69 8.02 2q86A1 ASP 38 H 0.01 0.18 0.05 -0.55 8.40 8.10 2q86A1 ASP 38 HA -0.02 0.16 0.71 -0.75 4.63 4.73 2q86A1 ASP 38 HB2 0.02 -0.03 -0.01 -0.04 2.71 2.65 2q86A1 ASP 38 HB3 0.01 0.03 0.09 -0.04 2.70 2.78 2q86A1 THR 39 H 0.01 0.18 0.14 -0.55 8.28 8.06 2q86A1 THR 39 HA 0.02 -0.02 0.47 -0.75 4.39 4.10 2q86A1 THR 39 HB 0.02 0.01 0.16 -0.04 4.32 4.46 2q86A1 THR 39 HG23 0.02 0.00 -0.10 -0.04 1.22 1.10 2q86A1 GLY 40 H 0.02 0.09 0.21 -0.55 8.43 8.20 2q86A1 GLY 40 HA2 0.01 -0.01 0.34 -0.51 4.01 3.84 2q86A1 GLY 40 HA3 0.01 0.00 0.39 -0.51 4.01 3.90 2q86A1 LYS 41 H 0.02 0.45 -0.13 -0.55 8.42 8.21 2q86A1 LYS 41 HA 0.01 0.17 0.95 -0.75 4.32 4.70 2q86A1 LYS 41 HB2 0.02 0.05 -0.26 -0.04 1.87 1.63 2q86A1 LYS 41 HB3 0.03 0.00 0.03 -0.04 1.79 1.81 2q86A1 LYS 41 HG2 0.02 -0.15 0.16 -0.04 1.46 1.45 2q86A1 LYS 41 HG3 0.02 0.02 -0.01 -0.04 1.46 1.45 2q86A1 LYS 41 HD2 0.03 -0.03 -0.00 -0.04 1.69 1.65 2q86A1 LYS 41 HD3 0.03 0.19 0.03 -0.04 1.68 1.89 2q86A1 LYS 41 HE2 0.03 -0.08 0.02 -0.04 2.99 2.91 2q86A1 LYS 41 HE3 0.03 -0.01 -0.00 -0.04 2.99 2.96 2q86A1 GLY 42 H 0.02 0.08 0.13 -0.55 8.43 8.11 2q86A1 GLY 42 HA2 0.00 0.14 0.70 -0.51 4.01 4.34 2q86A1 GLY 42 HA3 0.02 0.01 0.35 -0.51 4.01 3.88 2q86A1 LEU 43 H 0.02 0.08 0.14 -0.55 8.37 8.06 2q86A1 LEU 43 HA 0.13 0.36 0.83 -0.75 4.35 4.91 2q86A1 LEU 43 HB2 -0.04 -0.04 0.03 -0.04 1.64 1.55 2q86A1 LEU 43 HB3 0.16 -0.03 -0.08 -0.04 1.64 1.65 2q86A1 LEU 43 HG 0.09 0.08 -0.23 -0.04 1.64 1.54 2q86A1 LEU 43 HD13 -0.12 -0.02 -0.01 -0.04 0.93 0.75 2q86A1 LEU 43 HD23 -0.00 -0.00 -0.16 -0.04 0.89 0.68 2q86A1 VAL 44 H 0.20 0.59 0.34 -0.55 8.24 8.81 2q86A1 VAL 44 HA 0.14 0.10 0.88 -0.75 4.13 4.49 2q86A1 VAL 44 HB 0.07 0.02 0.13 -0.04 2.12 2.30 2q86A1 VAL 44 HG13 0.05 0.01 -0.12 -0.04 0.97 0.87 2q86A1 VAL 44 HG23 0.06 0.01 -0.18 -0.04 0.95 0.80 2q86A1 LEU 45 H 0.05 0.14 0.11 -0.55 8.37 8.12 2q86A1 LEU 45 HA -0.68 0.08 0.52 -0.75 4.35 3.52 2q86A1 LEU 45 HB2 -0.24 -0.01 0.04 -0.04 1.64 1.40 2q86A1 LEU 45 HB3 -0.10 -0.00 0.09 -0.04 1.64 1.59 2q86A1 LEU 45 HG -0.19 -0.01 -0.31 -0.04 1.64 1.09 2q86A1 LEU 45 HD13 -0.63 0.05 -0.02 -0.04 0.93 0.29 2q86A1 LEU 45 HD23 -0.09 -0.01 -0.10 -0.04 0.89 0.65 2q86A1 LEU 46 H -0.22 0.73 0.47 -0.55 8.37 8.81 2q86A1 LEU 46 HA -0.11 0.17 0.87 -0.75 4.35 4.53 2q86A1 LEU 46 HB2 -0.12 -0.01 -0.02 -0.04 1.64 1.46 2q86A1 LEU 46 HB3 -0.53 -0.04 -0.04 -0.04 1.64 1.00 2q86A1 LEU 46 HG -0.07 0.01 -0.16 -0.04 1.64 1.38 2q86A1 LEU 46 HD13 -0.26 -0.01 -0.20 -0.04 0.93 0.41 2q86A1 LEU 46 HD23 -0.20 0.01 -0.17 -0.04 0.89 0.50 2q86A1 THR 47 H -0.08 0.29 0.29 -0.55 8.28 8.24 2q86A1 THR 47 HA -0.01 0.12 0.43 -0.75 4.39 4.19 2q86A1 THR 47 HB 0.01 0.16 -0.36 -0.04 4.32 4.08 2q86A1 THR 47 HG23 0.15 -0.02 -0.26 -0.04 1.22 1.05 2q86A1 VAL 48 H 0.02 0.26 0.11 -0.55 8.24 8.09 2q86A1 VAL 48 HA 0.01 0.22 0.88 -0.75 4.13 4.48 2q86A1 VAL 48 HB -0.00 -0.02 0.07 -0.04 2.12 2.13 2q86A1 VAL 48 HG13 -0.02 0.00 -0.17 -0.04 0.97 0.74 2q86A1 VAL 48 HG23 -0.07 -0.00 -0.19 -0.04 0.95 0.65 2q86A1 LEU 49 H 0.07 0.83 0.32 -0.55 8.37 9.04 2q86A1 LEU 49 HA 0.08 0.07 0.80 -0.75 4.35 4.55 2q86A1 LEU 49 HB2 0.10 0.07 0.02 -0.04 1.64 1.79 2q86A1 LEU 49 HB3 0.10 -0.02 -0.14 -0.04 1.64 1.54 2q86A1 LEU 49 HG 0.13 -0.06 -0.50 -0.04 1.64 1.17 2q86A1 LEU 49 HD13 0.27 0.03 -0.29 -0.04 0.93 0.90 2q86A1 LEU 49 HD23 0.10 -0.01 -0.42 -0.04 0.89 0.52 2q86A1 VAL 50 H 0.07 -0.06 0.16 -0.55 8.24 7.85 2q86A1 VAL 50 HA 0.03 0.34 1.06 -0.75 4.13 4.80 2q86A1 VAL 50 HB 0.08 -0.06 0.02 -0.04 2.12 2.13 2q86A1 VAL 50 HG13 0.00 0.02 -0.09 -0.04 0.97 0.86 2q86A1 VAL 50 HG23 0.39 -0.01 -0.29 -0.04 0.95 1.00 2q86A1 ASP 51 H 0.04 -0.11 0.12 -0.55 8.40 7.90 2q86A1 ASP 51 HA 0.01 0.16 0.50 -0.75 4.63 4.54 2q86A1 ASP 51 HB2 0.03 0.03 0.04 -0.04 2.71 2.78 2q86A1 ASP 51 HB3 0.02 -0.03 0.12 -0.04 2.70 2.77 2q86A1 GLN 52 H 0.02 0.12 0.15 -0.55 8.47 8.21 2q86A1 GLN 52 HA 0.03 0.09 0.35 -0.75 4.36 4.07 2q86A1 GLN 52 HB2 0.01 0.04 0.17 -0.04 2.15 2.33 2q86A1 GLN 52 HB3 0.02 -0.01 0.11 -0.04 2.02 2.09 2q86A1 GLN 52 HG2 0.01 0.03 0.01 -0.04 2.40 2.42 2q86A1 GLN 52 HG3 0.02 -0.14 0.02 -0.04 2.39 2.25 2q86A1 GLN 52 HE21 0.02 0.09 -0.09 -0.04 6.97 6.96 2q86A1 GLN 52 HE22 0.02 -0.06 -0.11 -0.04 7.69 7.49 2q86A1 LYS 53 H 0.03 0.16 -0.02 -0.55 8.42 8.03 2q86A1 LYS 53 HA 0.05 0.34 0.95 -0.75 4.32 4.90 2q86A1 LYS 53 HB2 0.02 -0.04 0.16 -0.04 1.87 1.98 2q86A1 LYS 53 HB3 0.03 0.05 0.11 -0.04 1.79 1.94 2q86A1 LYS 53 HG2 0.02 -0.11 -0.12 -0.04 1.46 1.21 2q86A1 LYS 53 HG3 0.02 0.02 0.03 -0.04 1.46 1.49 2q86A1 LYS 53 HD2 0.02 0.04 0.09 -0.04 1.69 1.80 2q86A1 LYS 53 HD3 0.03 0.02 0.16 -0.04 1.68 1.84 2q86A1 LYS 53 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2q86A1 LYS 53 HE3 0.01 0.03 0.02 -0.04 2.99 3.00 2q86A1 ASP 54 H 0.07 0.59 0.31 -0.55 8.40 8.81 2q86A1 ASP 54 HA 0.04 0.18 0.94 -0.75 4.63 5.04 2q86A1 ASP 54 HB2 0.05 0.14 -0.17 -0.04 2.71 2.70 2q86A1 ASP 54 HB3 0.07 0.00 -0.05 -0.04 2.70 2.69 2q86A1 LYS 55 H 0.04 0.29 0.22 -0.55 8.42 8.42 2q86A1 LYS 55 HA 0.05 0.32 0.94 -0.75 4.32 4.88 2q86A1 LYS 55 HB2 0.03 -0.06 -0.20 -0.04 1.87 1.60 2q86A1 LYS 55 HB3 0.02 -0.02 0.07 -0.04 1.79 1.82 2q86A1 LYS 55 HG2 0.00 0.08 0.06 -0.04 1.46 1.55 2q86A1 LYS 55 HG3 0.02 0.01 0.10 -0.04 1.46 1.54 2q86A1 LYS 55 HD2 0.00 -0.02 -0.04 -0.04 1.69 1.59 2q86A1 LYS 55 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.58 2q86A1 LYS 55 HE2 -0.03 0.03 -0.04 -0.04 2.99 2.91 2q86A1 LYS 55 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.87 2q86A1 THR 56 H 0.04 0.57 0.37 -0.55 8.28 8.71 2q86A1 THR 56 HA 0.03 0.21 1.03 -0.75 4.39 4.91 2q86A1 THR 56 HB 0.04 0.04 0.06 -0.04 4.32 4.42 2q86A1 THR 56 HG23 0.05 0.02 -0.13 -0.04 1.22 1.12 2q86A1 SER 57 H 0.03 0.25 0.21 -0.55 8.46 8.40 2q86A1 SER 57 HA 0.02 0.24 0.94 -0.75 4.49 4.94 2q86A1 SER 57 HB2 0.01 -0.04 0.15 -0.04 3.95 4.03 2q86A1 SER 57 HB3 0.00 0.04 0.04 -0.04 3.93 3.97 2q86A1 ASN 58 H 0.07 0.94 0.12 -0.55 8.53 9.12 2q86A1 ASN 58 HA 0.05 0.08 0.73 -0.75 4.76 4.87 2q86A1 ASN 58 HB2 0.08 0.02 -0.05 -0.04 2.88 2.88 2q86A1 ASN 58 HB3 0.19 -0.01 0.13 -0.04 2.79 3.06 2q86A1 ASN 58 HD21 0.12 -0.05 0.06 -0.04 7.03 7.12 2q86A1 ASN 58 HD22 0.10 0.41 0.18 -0.04 7.74 8.40 2q86A1 GLY 59 H 0.01 0.14 0.05 -0.55 8.43 8.08 2q86A1 GLY 59 HA2 -0.03 0.04 0.34 -0.51 4.01 3.85 2q86A1 GLY 59 HA3 -0.06 0.02 0.53 -0.51 4.01 3.99 2q86A1 ARG 60 H -0.25 0.14 0.24 -0.55 8.46 8.04 2q86A1 ARG 60 HA -0.13 0.08 0.53 -0.75 4.34 4.07 2q86A1 ARG 60 HB2 -0.44 -0.01 0.12 -0.04 1.90 1.52 2q86A1 ARG 60 HB3 -0.22 0.11 0.18 -0.04 1.80 1.83 2q86A1 ARG 60 HG2 -0.11 0.06 0.01 -0.04 1.67 1.60 2q86A1 ARG 60 HG3 -0.13 -0.12 0.01 -0.04 1.67 1.39 2q86A1 ARG 60 HD2 -0.09 -0.03 0.01 -0.04 3.22 3.07 2q86A1 ARG 60 HD3 -0.16 -0.05 0.04 -0.04 3.22 3.00 2q86A1 TYR 61 H -0.16 0.44 -0.33 -0.55 8.29 7.69 2q86A1 TYR 61 HA -0.06 0.35 1.01 -0.75 4.56 5.10 2q86A1 TYR 61 HB2 -0.02 -0.00 0.06 -0.04 3.06 3.06 2q86A1 TYR 61 HB3 -0.07 -0.02 -0.05 -0.04 2.98 2.80 2q86A1 TYR 61 HD2 -0.04 0.10 0.01 -0.04 7.15 7.18 2q86A1 TYR 61 HE2 0.04 0.00 -0.05 -0.04 6.85 6.80 2q86A1 SER 62 H 0.07 0.61 0.39 -0.55 8.46 8.98 2q86A1 SER 62 HA 0.03 0.19 0.72 -0.75 4.49 4.68 2q86A1 SER 62 HB2 -0.04 0.07 0.20 -0.04 3.95 4.15 2q86A1 SER 62 HB3 -0.02 0.03 -0.04 -0.04 3.93 3.86 2q86A1 ALA 63 H 0.03 0.53 0.35 -0.55 8.40 8.75 2q86A1 ALA 63 HA 0.04 0.26 1.04 -0.75 4.34 4.92 2q86A1 ALA 63 HB3 0.01 -0.01 -0.06 -0.04 1.41 1.31 2q86A1 THR 64 H 0.14 0.55 0.41 -0.55 8.28 8.83 2q86A1 THR 64 HA 0.10 0.27 1.04 -0.75 4.39 5.05 2q86A1 THR 64 HB 0.11 0.05 0.13 -0.04 4.32 4.57 2q86A1 THR 64 HG23 0.09 -0.00 -0.16 -0.04 1.22 1.11 2q86A1 LEU 65 H 0.11 0.59 0.34 -0.55 8.37 8.86 2q86A1 LEU 65 HA 0.19 0.26 0.86 -0.75 4.35 4.91 2q86A1 LEU 65 HB2 0.15 0.01 -0.15 -0.04 1.64 1.61 2q86A1 LEU 65 HB3 0.11 -0.13 -0.01 -0.04 1.64 1.57 2q86A1 LEU 65 HG 0.12 -0.01 -0.40 -0.04 1.64 1.31 2q86A1 LEU 65 HD13 0.21 0.04 -0.18 -0.04 0.93 0.95 2q86A1 LEU 65 HD23 0.07 0.03 -0.34 -0.04 0.89 0.62 2q86A1 ASP 66 H 0.17 0.77 0.25 -0.55 8.40 9.04 2q86A1 ASP 66 HA 0.07 0.20 1.04 -0.75 4.63 5.18 2q86A1 ASP 66 HB2 0.06 0.05 0.03 -0.04 2.71 2.81 2q86A1 ASP 66 HB3 0.09 0.03 0.23 -0.04 2.70 3.01 2q86A1 LYS 67 H 0.07 0.87 0.28 -0.55 8.42 9.08 2q86A1 LYS 67 HA 0.12 0.08 0.58 -0.75 4.32 4.34 2q86A1 LYS 67 HB2 0.05 -0.03 0.18 -0.04 1.87 2.03 2q86A1 LYS 67 HB3 0.07 0.01 0.05 -0.04 1.79 1.88 2q86A1 LYS 67 HG2 0.16 -0.01 -0.06 -0.04 1.46 1.51 2q86A1 LYS 67 HG3 0.09 0.08 -0.10 -0.04 1.46 1.48 2q86A1 LYS 67 HD2 0.03 -0.15 -0.16 -0.04 1.69 1.37 2q86A1 LYS 67 HD3 0.04 -0.04 -0.04 -0.04 1.68 1.59 2q86A1 LYS 67 HE2 0.00 0.03 -0.19 -0.04 2.99 2.79 2q86A1 LYS 67 HE3 0.01 -0.01 -0.46 -0.04 2.99 2.49 2q86A1 ASP 68 H 0.02 0.08 -0.09 -0.55 8.40 7.86 2q86A1 ASP 68 HA -0.00 0.12 0.49 -0.75 4.63 4.49 2q86A1 ASP 68 HB2 0.00 -0.06 0.08 -0.04 2.71 2.69 2q86A1 ASP 68 HB3 -0.01 0.06 -0.00 -0.04 2.70 2.71 2q86A1 ALA 69 H -0.01 0.01 -0.18 -0.55 8.40 7.68 2q86A1 ALA 69 HA -0.04 0.15 0.58 -0.75 4.34 4.28 2q86A1 ALA 69 HB3 -0.02 -0.01 0.04 -0.04 1.41 1.38 2q86A1 LYS 70 H -0.07 0.02 -0.46 -0.55 8.42 7.34 2q86A1 LYS 70 HA -0.46 -0.03 0.33 -0.75 4.32 3.41 2q86A1 LYS 70 HB2 -0.42 0.19 0.15 -0.04 1.87 1.74 2q86A1 LYS 70 HB3 -1.64 -0.11 0.25 -0.04 1.79 0.25 2q86A1 LYS 70 HG2 -0.24 -0.05 0.03 -0.04 1.46 1.16 2q86A1 LYS 70 HG3 -0.17 0.08 -0.16 -0.04 1.46 1.16 2q86A1 LYS 70 HD2 -0.13 -0.01 -0.02 -0.04 1.69 1.49 2q86A1 LYS 70 HD3 -0.25 -0.03 -0.22 -0.04 1.68 1.14 2q86A1 LYS 70 HE2 0.08 0.04 -0.31 -0.04 2.99 2.75 2q86A1 LYS 70 HE3 0.19 -0.00 -0.10 -0.04 2.99 3.04 2q86A1 HIS 71 H 0.09 0.43 0.17 -0.55 8.41 8.55 2q86A1 HIS 71 HA 0.03 0.30 1.07 -0.75 4.63 5.27 2q86A1 HIS 71 HB2 -0.03 0.10 -0.31 -0.04 3.26 2.99 2q86A1 HIS 71 HB3 0.02 -0.14 0.02 -0.04 3.20 3.05 2q86A1 HIS 71 HD2 0.02 0.02 -0.05 -0.04 6.97 6.91 2q86A1 HIS 71 HE1 0.06 -0.05 -0.16 -0.04 7.75 7.56 2q86A1 SER 72 H -0.18 0.89 0.44 -0.55 8.46 9.06 2q86A1 SER 72 HA 0.25 0.16 0.81 -0.75 4.49 4.95 2q86A1 SER 72 HB2 0.22 -0.05 -0.11 -0.04 3.95 3.97 2q86A1 SER 72 HB3 0.24 -0.07 -0.03 -0.04 3.93 4.03 2q86A1 THR 73 H 0.23 0.34 0.33 -0.55 8.28 8.63 2q86A1 THR 73 HA 0.05 0.34 1.06 -0.75 4.39 5.08 2q86A1 THR 73 HB -0.23 0.10 0.07 -0.04 4.32 4.22 2q86A1 THR 73 HG23 0.21 -0.01 -0.17 -0.04 1.22 1.21 2q86A1 LEU 74 H -0.57 0.71 0.32 -0.55 8.37 8.29 2q86A1 LEU 74 HA -0.44 0.21 1.02 -0.75 4.35 4.38 2q86A1 LEU 74 HB2 -2.42 -0.02 -0.11 -0.04 1.64 -0.95 2q86A1 LEU 74 HB3 -1.56 -0.04 0.06 -0.04 1.64 0.05 2q86A1 LEU 74 HG -0.46 0.03 -0.37 -0.04 1.64 0.79 2q86A1 LEU 74 HD13 -0.38 0.03 -0.12 -0.04 0.93 0.41 2q86A1 LEU 74 HD23 -0.53 -0.01 -0.16 -0.04 0.89 0.15 2q86A1 HIS 75 H -0.01 0.88 0.40 -0.55 8.41 9.13 2q86A1 HIS 75 HA -0.14 0.21 0.94 -0.75 4.63 4.89 2q86A1 HIS 75 HB2 -0.07 -0.04 0.17 -0.04 3.26 3.28 2q86A1 HIS 75 HB3 -0.07 0.01 -0.03 -0.04 3.20 3.08 2q86A1 HIS 75 HD2 -0.08 0.06 -0.27 -0.04 6.97 6.64 2q86A1 HIS 75 HE1 -0.01 -0.00 -0.10 -0.04 7.75 7.59 2q86A1 ILE 76 H -0.09 0.65 0.32 -0.55 8.25 8.58 2q86A1 ILE 76 HA -0.00 0.28 0.92 -0.75 4.18 4.62 2q86A1 ILE 76 HB -0.09 -0.09 0.10 -0.04 1.89 1.77 2q86A1 ILE 76 HG12 0.15 0.03 -0.16 -0.04 1.49 1.47 2q86A1 ILE 76 HG13 -0.20 -0.04 -0.26 -0.04 1.21 0.67 2q86A1 ILE 76 HG23 -0.05 0.01 -0.19 -0.04 0.93 0.65 2q86A1 ILE 76 HD13 -0.43 -0.00 -0.12 -0.04 0.88 0.28 2q86A1 THR 77 H -0.07 0.70 0.21 -0.55 8.28 8.58 2q86A1 THR 77 HA -0.02 -0.01 0.68 -0.75 4.39 4.28 2q86A1 THR 77 HB -0.06 0.02 0.13 -0.04 4.32 4.37 2q86A1 THR 77 HG23 -0.03 -0.01 -0.06 -0.04 1.22 1.08 2q86A1 ALA 78 H -0.02 0.08 -0.02 -0.55 8.40 7.90 2q86A1 ALA 78 HA -0.01 0.22 0.12 -0.75 4.34 3.91 2q86A1 ALA 78 HB3 -0.03 0.00 -0.04 -0.04 1.41 1.30 2q86A1 THR 79 H -0.01 0.56 -0.16 -0.55 8.28 8.11 2q86A1 THR 79 HA -0.02 0.05 0.19 -0.75 4.39 3.86 2q86A1 THR 79 HB 0.00 0.01 -0.12 -0.04 4.32 4.18 2q86A1 THR 79 HG23 -0.03 0.04 -0.11 -0.04 1.22 1.08 2q86A1 LEU 80 H 0.01 0.17 0.16 -0.55 8.37 8.17 2q86A1 LEU 80 HA 0.01 0.17 0.79 -0.75 4.35 4.57 2q86A1 LEU 80 HB2 0.01 -0.03 0.02 -0.04 1.64 1.60 2q86A1 LEU 80 HB3 0.01 -0.09 0.11 -0.04 1.64 1.63 2q86A1 LEU 80 HG -0.02 0.15 -0.06 -0.04 1.64 1.68 2q86A1 LEU 80 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.86 2q86A1 LEU 80 HD23 -0.01 0.03 -0.02 -0.04 0.89 0.85 2q86A1 LEU 81 H 0.01 0.19 0.11 -0.55 8.37 8.14 2q86A1 LEU 81 HA 0.01 0.13 0.37 -0.75 4.35 4.10 2q86A1 LEU 81 HB2 0.01 -0.02 0.08 -0.04 1.64 1.67 2q86A1 LEU 81 HB3 0.00 0.10 0.06 -0.04 1.64 1.76 2q86A1 LEU 81 HG 0.00 -0.05 0.04 -0.04 1.64 1.59 2q86A1 LEU 81 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.87 2q86A1 LEU 81 HD23 -0.01 0.03 -0.24 -0.04 0.89 0.63 2q86A1 ASP 82 H 0.02 0.03 -0.22 -0.55 8.40 7.69 2q86A1 ASP 82 HA 0.03 0.16 0.46 -0.75 4.63 4.52 2q86A1 ASP 82 HB2 0.03 -0.05 0.02 -0.04 2.71 2.66 2q86A1 ASP 82 HB3 0.04 0.06 0.08 -0.04 2.70 2.84 2q86A1 ASP 83 H 0.06 0.40 -0.65 -0.55 8.40 7.66 2q86A1 ASP 83 HA 0.19 0.11 0.52 -0.75 4.63 4.69 2q86A1 ASP 83 HB2 0.07 0.14 0.02 -0.04 2.71 2.89 2q86A1 ASP 83 HB3 0.15 -0.01 -0.02 -0.04 2.70 2.79 2q86A1 THR 84 H 0.07 0.36 -0.17 -0.55 8.28 7.99 2q86A1 THR 84 HA 0.09 0.15 0.46 -0.75 4.39 4.34 2q86A1 THR 84 HB 0.04 0.03 0.23 -0.04 4.32 4.58 2q86A1 THR 84 HG23 0.03 0.01 0.06 -0.04 1.22 1.28 2q86A1 ALA 85 H 0.10 0.55 0.47 -0.55 8.40 8.97 2q86A1 ALA 85 HA -0.03 -0.04 0.56 -0.75 4.34 4.08 2q86A1 ALA 85 HB3 -0.23 0.06 -0.26 -0.04 1.41 0.95 2q86A1 THR 86 H -0.14 0.65 0.34 -0.55 8.28 8.58 2q86A1 THR 86 HA -0.09 0.33 1.12 -0.75 4.39 5.00 2q86A1 THR 86 HB -0.17 -0.02 0.11 -0.04 4.32 4.19 2q86A1 THR 86 HG23 -0.69 0.00 -0.23 -0.04 1.22 0.26 2q86A1 TYR 87 H 0.02 0.57 0.32 -0.55 8.29 8.65 2q86A1 TYR 87 HA 0.07 0.29 1.00 -0.75 4.56 5.17 2q86A1 TYR 87 HB2 0.09 -0.02 0.13 -0.04 3.06 3.21 2q86A1 TYR 87 HB3 0.26 -0.01 -0.04 -0.04 2.98 3.15 2q86A1 TYR 87 HD2 0.00 0.05 -0.12 -0.04 7.15 7.05 2q86A1 TYR 87 HE2 0.01 0.05 -0.08 -0.04 6.85 6.79 2q86A1 PHE 88 H 0.33 0.66 0.28 -0.55 8.34 9.04 2q86A1 PHE 88 HA 0.10 0.07 0.88 -0.75 4.62 4.91 2q86A1 PHE 88 HB2 0.16 -0.07 -0.01 -0.04 3.15 3.19 2q86A1 PHE 88 HB3 0.08 0.06 -0.11 -0.04 3.06 3.06 2q86A1 PHE 88 HD2 0.14 0.05 -0.22 -0.04 7.28 7.21 2q86A1 PHE 88 HE2 0.04 0.07 -0.24 -0.04 7.38 7.21 2q86A1 PHE 88 HZ 0.02 0.01 -0.12 -0.04 7.32 7.19 2q86A1 CYS 89 H -0.10 0.11 0.16 -0.55 8.50 8.13 2q86A1 CYS 89 HA -1.02 0.24 0.85 -0.75 4.58 3.89 2q86A1 CYS 89 HB2 -1.28 0.04 -0.04 -0.04 2.97 1.66 2q86A1 CYS 89 HB3 -0.38 -0.09 0.10 -0.04 2.97 2.56 2q86A1 VAL 90 H -0.42 0.70 0.28 -0.55 8.24 8.25 2q86A1 VAL 90 HA -0.41 0.32 1.01 -0.75 4.13 4.30 2q86A1 VAL 90 HB -0.20 -0.07 0.01 -0.04 2.12 1.81 2q86A1 VAL 90 HG13 -0.51 0.01 -0.34 -0.04 0.97 0.09 2q86A1 VAL 90 HG23 -1.00 -0.01 -0.35 -0.04 0.95 -0.44 2q86A1 VAL 91 H -0.24 0.64 0.29 -0.55 8.24 8.38 2q86A1 VAL 91 HA -0.29 0.17 1.05 -0.75 4.13 4.31 2q86A1 VAL 91 HB -0.29 0.01 0.09 -0.04 2.12 1.89 2q86A1 VAL 91 HG13 -0.79 0.02 -0.05 -0.04 0.97 0.11 2q86A1 VAL 91 HG23 -0.41 -0.00 -0.19 -0.04 0.95 0.30 2q86A1 GLY 92 H -0.14 0.63 0.32 -0.55 8.43 8.69 2q86A1 GLY 92 HA2 -0.06 -0.15 0.31 -0.51 4.01 3.61 2q86A1 GLY 92 HA3 -0.07 0.25 0.52 -0.51 4.01 4.20 2q86A1 ASP 93 H -0.01 0.23 0.01 -0.55 8.40 8.09 2q86A1 ASP 93 HA 0.00 0.21 0.85 -0.75 4.63 4.94 2q86A1 ASP 93 HB2 0.05 -0.01 -0.02 -0.04 2.71 2.68 2q86A1 ASP 93 HB3 0.04 0.02 -0.07 -0.04 2.70 2.65 2q86A1 ARG 94 H -0.00 0.17 0.09 -0.55 8.46 8.16 2q86A1 ARG 94 HA 0.00 0.09 0.33 -0.75 4.34 4.00 2q86A1 ARG 94 HB2 0.01 0.07 -0.12 -0.04 1.90 1.81 2q86A1 ARG 94 HB3 0.00 0.02 0.16 -0.04 1.80 1.94 2q86A1 ARG 94 HG2 -0.00 0.04 0.04 -0.04 1.67 1.71 2q86A1 ARG 94 HG3 0.01 -0.06 -0.12 -0.04 1.67 1.46 2q86A1 ARG 94 HD2 0.00 0.03 0.00 -0.04 3.22 3.21 2q86A1 ARG 94 HD3 0.00 0.02 -0.02 -0.04 3.22 3.18 2q86A1 GLY 95 H 0.00 0.11 0.20 -0.55 8.43 8.19 2q86A1 GLY 95 HA2 -0.00 0.09 0.38 -0.51 4.01 3.97 2q86A1 GLY 95 HA3 -0.00 0.00 0.37 -0.51 4.01 3.87 2q86A1 SER 96 H -0.00 0.34 -0.23 -0.55 8.46 8.03 2q86A1 SER 96 HA -0.00 0.19 0.75 -0.75 4.49 4.67 2q86A1 SER 96 HB2 -0.01 -0.02 0.10 -0.04 3.95 3.98 2q86A1 SER 96 HB3 -0.01 0.03 0.11 -0.04 3.93 4.02 2q86A1 ALA 97 H -0.01 0.30 -0.51 -0.55 8.40 7.64 2q86A1 ALA 97 HA -0.06 0.25 0.30 -0.75 4.34 4.08 2q86A1 ALA 97 HB3 -0.04 -0.04 -0.35 -0.04 1.41 0.93 2q86A1 LEU 98 H -0.10 0.52 0.27 -0.55 8.37 8.52 2q86A1 LEU 98 HA 0.07 0.15 0.87 -0.75 4.35 4.69 2q86A1 LEU 98 HB2 -0.05 -0.04 0.11 -0.04 1.64 1.62 2q86A1 LEU 98 HB3 0.01 -0.02 -0.02 -0.04 1.64 1.57 2q86A1 LEU 98 HG -0.01 0.23 -0.30 -0.04 1.64 1.51 2q86A1 LEU 98 HD13 -0.00 -0.04 -0.01 -0.04 0.93 0.84 2q86A1 LEU 98 HD23 0.02 0.01 -0.01 -0.04 0.89 0.86 2q86A1 PHE 99 H 0.27 0.17 0.14 -0.55 8.34 8.37 2q86A1 PHE 99 HA -0.09 0.15 0.87 -0.75 4.62 4.79 2q86A1 PHE 99 HB2 -0.14 -0.05 0.11 -0.04 3.15 3.03 2q86A1 PHE 99 HB3 -0.15 0.26 -0.02 -0.04 3.06 3.10 2q86A1 PHE 99 HD2 -0.42 0.02 -0.12 -0.04 7.28 6.72 2q86A1 PHE 99 HE2 -0.39 -0.01 -0.15 -0.04 7.38 6.79 2q86A1 PHE 99 HZ -0.46 -0.03 -0.13 -0.04 7.32 6.66 2q86A1 GLY 100 H 0.03 0.61 0.33 -0.55 8.43 8.86 2q86A1 GLY 100 HA2 0.08 0.24 0.73 -0.51 4.01 4.54 2q86A1 GLY 100 HA3 0.07 -0.08 0.33 -0.51 4.01 3.82 2q86A1 SER 101 H 0.11 0.16 0.19 -0.55 8.46 8.37 2q86A1 SER 101 HA 0.23 0.12 0.49 -0.75 4.49 4.58 2q86A1 SER 101 HB2 0.10 0.01 0.18 -0.04 3.95 4.20 2q86A1 SER 101 HB3 0.09 -0.01 0.15 -0.04 3.93 4.12 2q86A1 GLY 102 H 0.15 -0.13 -0.30 -0.55 8.43 7.60 2q86A1 GLY 102 HA2 -0.16 0.13 0.37 -0.51 4.01 3.84 2q86A1 GLY 102 HA3 -0.42 0.11 0.39 -0.51 4.01 3.58 2q86A1 THR 103 H -0.03 0.46 0.29 -0.55 8.28 8.45 2q86A1 THR 103 HA 0.03 0.38 0.81 -0.75 4.39 4.86 2q86A1 THR 103 HB 0.14 -0.12 0.13 -0.04 4.32 4.44 2q86A1 THR 103 HG23 0.03 -0.03 -0.38 -0.04 1.22 0.80 2q86A1 GLN 104 H 0.02 0.60 0.26 -0.55 8.47 8.80 2q86A1 GLN 104 HA 0.02 0.12 0.85 -0.75 4.36 4.60 2q86A1 GLN 104 HB2 0.02 -0.07 0.27 -0.04 2.15 2.33 2q86A1 GLN 104 HB3 0.02 -0.00 -0.00 -0.04 2.02 2.00 2q86A1 GLN 104 HG2 -0.00 -0.01 -0.01 -0.04 2.40 2.33 2q86A1 GLN 104 HG3 0.00 0.09 0.01 -0.04 2.39 2.45 2q86A1 GLN 104 HE21 0.02 -0.04 -0.01 -0.04 6.97 6.91 2q86A1 GLN 104 HE22 0.02 0.04 -0.01 -0.04 7.69 7.71 2q86A1 LEU 105 H 0.14 0.81 0.43 -0.55 8.37 9.20 2q86A1 LEU 105 HA 0.05 0.20 0.99 -0.75 4.35 4.83 2q86A1 LEU 105 HB2 0.06 -0.04 -0.07 -0.04 1.64 1.55 2q86A1 LEU 105 HB3 0.33 0.13 0.16 -0.04 1.64 2.22 2q86A1 LEU 105 HG 0.07 -0.08 -0.48 -0.04 1.64 1.12 2q86A1 LEU 105 HD13 -0.02 0.01 -0.12 -0.04 0.93 0.76 2q86A1 LEU 105 HD23 -0.02 0.04 -0.17 -0.04 0.89 0.69 2q86A1 ILE 106 H 0.03 0.68 0.39 -0.55 8.25 8.80 2q86A1 ILE 106 HA 0.04 0.12 0.92 -0.75 4.18 4.51 2q86A1 ILE 106 HB 0.02 -0.04 0.12 -0.04 1.89 1.94 2q86A1 ILE 106 HG12 0.03 0.07 -0.07 -0.04 1.49 1.49 2q86A1 ILE 106 HG13 0.03 -0.02 -0.35 -0.04 1.21 0.83 2q86A1 ILE 106 HG23 0.01 -0.00 -0.13 -0.04 0.93 0.77 2q86A1 ILE 106 HD13 0.02 -0.00 -0.06 -0.04 0.88 0.80 2q86A1 VAL 107 H 0.02 0.23 0.14 -0.55 8.24 8.09 2q86A1 VAL 107 HA -0.01 0.34 0.93 -0.75 4.13 4.63 2q86A1 VAL 107 HB 0.02 -0.01 0.04 -0.04 2.12 2.12 2q86A1 VAL 107 HG13 -0.00 -0.02 -0.50 -0.04 0.97 0.41 2q86A1 VAL 107 HG23 0.03 0.01 -0.31 -0.04 0.95 0.64 2q86A1 ILE 108 H -0.06 0.64 0.26 -0.55 8.25 8.55 2q86A1 ILE 108 HA -0.05 0.20 0.92 -0.75 4.18 4.50 2q86A1 ILE 108 HB -0.08 0.06 0.02 -0.04 1.89 1.85 2q86A1 ILE 108 HG12 -0.08 0.07 -0.20 -0.04 1.49 1.24 2q86A1 ILE 108 HG13 -0.16 -0.09 -0.14 -0.04 1.21 0.77 2q86A1 ILE 108 HG23 -0.02 0.00 -0.20 -0.04 0.93 0.67 2q86A1 ILE 108 HD13 -0.07 0.00 -0.15 -0.04 0.88 0.62 2q86A1 PRO 109 HA -0.05 0.04 0.51 -0.51 4.44 4.44 2q86A1 PRO 109 HB2 -0.01 0.15 -0.04 -0.04 2.28 2.33 2q86A1 PRO 109 HB3 -0.02 -0.01 0.05 -0.04 2.02 2.00 2q86A1 PRO 109 HG2 -0.07 0.02 -0.11 -0.04 2.03 1.82 2q86A1 PRO 109 HG3 -0.06 0.04 -0.04 -0.04 2.03 1.93 2q86A1 PRO 109 HD2 -0.08 0.11 0.15 -0.04 3.68 3.82 2q86A1 PRO 109 HD3 -0.05 0.18 0.19 -0.04 3.65 3.92 2q86A1 TYR 110 H 0.14 0.14 0.19 -0.55 8.29 8.20 2q86A1 TYR 110 HA -0.01 0.10 0.76 -0.75 4.56 4.65 2q86A1 TYR 110 HB2 -0.01 -0.01 0.13 -0.04 3.06 3.12 2q86A1 TYR 110 HB3 -0.01 0.03 -0.05 -0.04 2.98 2.91 2q86A1 TYR 110 HD2 -0.01 -0.01 0.04 -0.04 7.15 7.13 2q86A1 TYR 110 HE2 -0.00 0.14 -0.03 -0.04 6.85 6.92 2q86A1 ILE 111 H 0.07 0.19 0.08 -0.55 8.25 8.03 2q86A1 ILE 111 HA 0.01 0.14 0.70 -0.75 4.18 4.28 2q86A1 ILE 111 HB -0.01 -0.08 0.13 -0.04 1.89 1.90 2q86A1 ILE 111 HG12 -0.05 -0.03 -0.13 -0.04 1.49 1.24 2q86A1 ILE 111 HG13 -0.11 0.11 -0.05 -0.04 1.21 1.13 2q86A1 ILE 111 HG23 -0.04 0.03 -0.24 -0.04 0.93 0.64 2q86A1 ILE 111 HD13 -0.08 0.06 -0.25 -0.04 0.88 0.58 2q86A1 GLN 112 H 0.02 0.18 0.07 -0.55 8.47 8.19 2q86A1 GLN 112 HA 0.03 0.07 0.36 -0.75 4.36 4.06 2q86A1 GLN 112 HB2 0.01 0.00 0.09 -0.04 2.15 2.21 2q86A1 GLN 112 HB3 0.00 0.03 0.04 -0.04 2.02 2.05 2q86A1 GLN 112 HG2 0.02 -0.00 -0.00 -0.04 2.40 2.37 2q86A1 GLN 112 HG3 -0.00 0.02 0.02 -0.04 2.39 2.39 2q86A1 GLN 112 HE21 -0.08 0.01 -0.06 -0.04 6.97 6.80 2q86A1 GLN 112 HE22 0.03 -0.01 -0.14 -0.04 7.69 7.53 2q86A1 ASN 113 H 0.01 0.02 -0.21 -0.55 8.53 7.80 2q86A1 ASN 113 HA 0.01 0.27 0.93 -0.75 4.76 5.21 2q86A1 ASN 113 HB2 0.00 -0.05 0.11 -0.04 2.88 2.90 2q86A1 ASN 113 HB3 0.01 0.06 0.06 -0.04 2.79 2.88 2q86A1 ASN 113 HD21 0.00 0.00 -0.08 -0.04 7.03 6.91 2q86A1 ASN 113 HD22 0.00 -0.03 -0.05 -0.04 7.74 7.62 2q86A1 PRO 114 HA -0.01 0.09 0.41 -0.51 4.44 4.41 2q86A1 PRO 114 HB2 0.03 0.01 0.02 -0.04 2.28 2.30 2q86A1 PRO 114 HB3 0.00 -0.06 -0.05 -0.04 2.02 1.87 2q86A1 PRO 114 HG2 0.03 -0.01 0.07 -0.04 2.03 2.08 2q86A1 PRO 114 HG3 0.02 -0.03 0.01 -0.04 2.03 1.99 2q86A1 PRO 114 HD2 0.02 0.11 0.10 -0.04 3.68 3.87 2q86A1 PRO 114 HD3 0.02 0.25 -0.38 -0.04 3.65 3.50 2q86A1 GLU 115 H 0.00 0.38 0.20 -0.55 8.60 8.63 2q86A1 GLU 115 HA 0.03 0.11 0.71 -0.75 4.29 4.40 2q86A1 GLU 115 HB2 0.03 -0.04 0.19 -0.04 2.09 2.23 2q86A1 GLU 115 HB3 0.04 -0.02 0.14 -0.04 1.99 2.11 2q86A1 GLU 115 HG2 0.03 0.02 -0.01 -0.04 2.34 2.34 2q86A1 GLU 115 HG3 0.02 0.14 -0.27 -0.04 2.34 2.18 2q86A1 PRO 116 HA 0.08 0.21 0.20 -0.51 4.44 4.42 2q86A1 PRO 116 HB2 0.28 0.05 -0.04 -0.04 2.28 2.53 2q86A1 PRO 116 HB3 0.21 -0.13 0.02 -0.04 2.02 2.08 2q86A1 PRO 116 HG2 0.09 0.02 0.02 -0.04 2.03 2.12 2q86A1 PRO 116 HG3 0.12 -0.04 0.02 -0.04 2.03 2.08 2q86A1 PRO 116 HD2 0.05 0.14 -0.03 -0.04 3.68 3.81 2q86A1 PRO 116 HD3 0.06 0.02 -0.10 -0.04 3.65 3.59 2q86A1 ALA 117 H 0.08 0.44 0.41 -0.55 8.40 8.78 2q86A1 ALA 117 HA -0.08 0.18 0.83 -0.75 4.34 4.52 2q86A1 ALA 117 HB3 -0.31 0.01 0.03 -0.04 1.41 1.11 2q86A1 VAL 118 H -0.22 0.72 0.28 -0.55 8.24 8.47 2q86A1 VAL 118 HA -0.10 0.32 1.19 -0.75 4.13 4.78 2q86A1 VAL 118 HB -0.06 -0.09 0.02 -0.04 2.12 1.94 2q86A1 VAL 118 HG13 0.11 -0.01 -0.20 -0.04 0.97 0.83 2q86A1 VAL 118 HG23 -0.22 0.02 -0.15 -0.04 0.95 0.55 2q86A1 TYR 119 H 0.05 0.69 0.41 -0.55 8.29 8.89 2q86A1 TYR 119 HA 0.06 0.19 1.02 -0.75 4.56 5.08 2q86A1 TYR 119 HB2 0.07 -0.05 0.08 -0.04 3.06 3.12 2q86A1 TYR 119 HB3 0.05 0.05 0.02 -0.04 2.98 3.06 2q86A1 TYR 119 HD2 0.05 -0.00 -0.02 -0.04 7.15 7.14 2q86A1 TYR 119 HE2 0.03 -0.00 -0.05 -0.04 6.85 6.80 2q86A1 GLN 120 H 0.18 0.19 0.22 -0.55 8.47 8.52 2q86A1 GLN 120 HA 0.15 0.28 1.12 -0.75 4.36 5.15 2q86A1 GLN 120 HB2 0.10 -0.10 0.10 -0.04 2.15 2.21 2q86A1 GLN 120 HB3 0.10 -0.01 0.16 -0.04 2.02 2.23 2q86A1 GLN 120 HG2 0.09 0.07 -0.17 -0.04 2.40 2.34 2q86A1 GLN 120 HG3 0.10 0.03 0.06 -0.04 2.39 2.55 2q86A1 GLN 120 HE21 0.05 -0.00 -0.03 -0.04 6.97 6.95 2q86A1 GLN 120 HE22 0.06 0.00 -0.04 -0.04 7.69 7.67 2q86A1 LEU 121 H 0.12 0.62 0.39 -0.55 8.37 8.95 2q86A1 LEU 121 HA 0.06 0.17 0.95 -0.75 4.35 4.78 2q86A1 LEU 121 HB2 0.08 -0.03 -0.05 -0.04 1.64 1.60 2q86A1 LEU 121 HB3 0.05 0.03 0.05 -0.04 1.64 1.72 2q86A1 LEU 121 HG 0.13 0.01 -0.15 -0.04 1.64 1.58 2q86A1 LEU 121 HD13 0.06 0.00 -0.08 -0.04 0.93 0.87 2q86A1 LEU 121 HD23 0.10 -0.02 -0.35 -0.04 0.89 0.58 2q86A1 LYS 122 H 0.04 0.17 0.18 -0.55 8.42 8.25 2q86A1 LYS 122 HA 0.04 0.30 1.16 -0.75 4.32 5.07 2q86A1 LYS 122 HB2 0.03 -0.04 0.04 -0.04 1.87 1.85 2q86A1 LYS 122 HB3 0.03 0.07 -0.06 -0.04 1.79 1.78 2q86A1 LYS 122 HG2 0.05 0.06 -0.27 -0.04 1.46 1.26 2q86A1 LYS 122 HG3 0.04 -0.02 -0.15 -0.04 1.46 1.29 2q86A1 LYS 122 HD2 0.03 -0.02 -0.06 -0.04 1.69 1.59 2q86A1 LYS 122 HD3 0.03 0.03 -0.08 -0.04 1.68 1.62 2q86A1 LYS 122 HE2 0.04 0.02 -0.13 -0.04 2.99 2.88 2q86A1 LYS 122 HE3 0.04 -0.01 -0.07 -0.04 2.99 2.90 2q86A1 ASP 123 H 0.02 0.71 0.28 -0.55 8.40 8.86 2q86A1 ASP 123 HA 0.00 0.15 0.82 -0.75 4.63 4.85 2q86A1 ASP 123 HB2 -0.01 0.02 0.03 -0.04 2.71 2.71 2q86A1 ASP 123 HB3 0.00 0.11 0.22 -0.04 2.70 3.00 2q86A1 PRO 124 HA 0.01 0.10 0.32 -0.51 4.44 4.36 2q86A1 PRO 124 HB2 0.00 0.03 -0.00 -0.04 2.28 2.26 2q86A1 PRO 124 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 2q86A1 PRO 124 HG2 -0.00 0.00 0.02 -0.04 2.03 2.01 2q86A1 PRO 124 HG3 -0.00 0.05 0.06 -0.04 2.03 2.10 2q86A1 PRO 124 HD2 -0.00 0.06 0.25 -0.04 3.68 3.95 2q86A1 PRO 124 HD3 0.00 0.28 0.17 -0.04 3.65 4.06 2q86A1 ARG 125 H -0.00 0.07 -0.36 -0.55 8.46 7.61 2q86A1 ARG 125 HA -0.00 0.16 0.63 -0.75 4.34 4.38 2q86A1 ARG 125 HB2 -0.01 0.01 -0.02 -0.04 1.90 1.84 2q86A1 ARG 125 HB3 -0.01 0.01 0.11 -0.04 1.80 1.87 2q86A1 ARG 125 HG2 -0.01 -0.06 -0.02 -0.04 1.67 1.54 2q86A1 ARG 125 HG3 -0.01 0.01 -0.01 -0.04 1.67 1.63 2q86A1 ARG 125 HD2 -0.00 0.06 -0.12 -0.04 3.22 3.11 2q86A1 ARG 125 HD3 -0.01 -0.00 -0.07 -0.04 3.22 3.10 2q86A1 SER 126 H 0.00 0.39 -0.32 -0.55 8.46 7.98 2q86A1 SER 126 HA 0.00 0.13 0.87 -0.75 4.49 4.74 2q86A1 SER 126 HB2 0.00 -0.05 0.09 -0.04 3.95 3.95 2q86A1 SER 126 HB3 0.01 0.10 -0.01 -0.04 3.93 3.99 2q86A1 GLN 127 H 0.01 0.12 0.05 -0.55 8.47 8.11 2q86A1 GLN 127 HA 0.01 0.03 0.45 -0.75 4.36 4.10 2q86A1 GLN 127 HB2 0.01 -0.01 0.10 -0.04 2.15 2.22 2q86A1 GLN 127 HB3 0.01 0.02 -0.01 -0.04 2.02 2.00 2q86A1 GLN 127 HG2 0.01 0.01 0.05 -0.04 2.40 2.43 2q86A1 GLN 127 HG3 0.01 0.02 0.06 -0.04 2.39 2.43 2q86A1 GLN 127 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 2q86A1 GLN 127 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 2q86A1 ASP 128 H 0.02 0.10 0.17 -0.55 8.40 8.14 2q86A1 ASP 128 HA 0.03 -0.01 0.31 -0.75 4.63 4.21 2q86A1 ASP 128 HB2 0.03 0.14 -0.27 -0.04 2.71 2.57 2q86A1 ASP 128 HB3 0.03 0.01 0.16 -0.04 2.70 2.86 2q86A1 SER 129 H 0.03 0.43 -0.43 -0.55 8.46 7.94 2q86A1 SER 129 HA 0.05 0.15 0.92 -0.75 4.49 4.86 2q86A1 SER 129 HB2 0.02 0.02 -0.00 -0.04 3.95 3.94 2q86A1 SER 129 HB3 0.01 0.04 0.19 -0.04 3.93 4.14 2q86A1 THR 130 H 0.08 0.27 0.28 -0.55 8.28 8.36 2q86A1 THR 130 HA 0.07 0.22 1.08 -0.75 4.39 5.01 2q86A1 THR 130 HB 0.08 0.12 0.18 -0.04 4.32 4.66 2q86A1 THR 130 HG23 0.05 0.01 -0.32 -0.04 1.22 0.93 2q86A1 LEU 131 H 0.12 0.48 0.44 -0.55 8.37 8.86 2q86A1 LEU 131 HA 0.25 0.14 0.89 -0.75 4.35 4.87 2q86A1 LEU 131 HB2 0.23 0.05 0.06 -0.04 1.64 1.94 2q86A1 LEU 131 HB3 0.12 -0.07 -0.24 -0.04 1.64 1.41 2q86A1 LEU 131 HG 0.30 0.07 -0.00 -0.04 1.64 1.96 2q86A1 LEU 131 HD13 0.04 -0.01 -0.11 -0.04 0.93 0.81 2q86A1 LEU 131 HD23 0.15 -0.03 -0.33 -0.04 0.89 0.64 2q86A1 CYS 132 H 0.29 0.76 0.47 -0.55 8.50 9.47 2q86A1 CYS 132 HA 0.22 0.29 1.19 -0.75 4.58 5.53 2q86A1 CYS 132 HB2 0.47 -0.05 0.10 -0.04 2.97 3.45 2q86A1 CYS 132 HB3 0.39 0.03 0.01 -0.04 2.97 3.36 2q86A1 LEU 133 H 0.21 0.82 0.43 -0.55 8.37 9.28 2q86A1 LEU 133 HA 0.18 0.25 1.13 -0.75 4.35 5.16 2q86A1 LEU 133 HB2 0.17 -0.02 -0.00 -0.04 1.64 1.75 2q86A1 LEU 133 HB3 0.24 -0.03 0.19 -0.04 1.64 2.00 2q86A1 LEU 133 HG 0.18 0.00 -0.36 -0.04 1.64 1.41 2q86A1 LEU 133 HD13 0.12 0.04 -0.02 -0.04 0.93 1.03 2q86A1 LEU 133 HD23 0.16 -0.01 -0.07 -0.04 0.89 0.93 2q86A1 PHE 134 H -0.07 0.69 0.34 -0.55 8.34 8.75 2q86A1 PHE 134 HA -0.35 0.24 0.98 -0.75 4.62 4.74 2q86A1 PHE 134 HB2 -2.40 -0.04 0.00 -0.04 3.15 0.67 2q86A1 PHE 134 HB3 -0.75 -0.06 0.14 -0.04 3.06 2.35 2q86A1 PHE 134 HD2 -0.49 0.11 -0.05 -0.04 7.28 6.81 2q86A1 PHE 134 HE2 -0.43 0.05 -0.15 -0.04 7.38 6.81 2q86A1 PHE 134 HZ -0.25 -0.04 -0.09 -0.04 7.32 6.90 2q86A1 THR 135 H 0.09 0.65 0.39 -0.55 8.28 8.86 2q86A1 THR 135 HA -0.11 0.26 1.01 -0.75 4.39 4.79 2q86A1 THR 135 HB 0.08 -0.02 -0.29 -0.04 4.32 4.06 2q86A1 THR 135 HG23 0.22 0.03 -0.07 -0.04 1.22 1.36 2q86A1 ASP 136 H -0.29 0.50 0.30 -0.55 8.40 8.36 2q86A1 ASP 136 HA -0.19 -0.00 0.41 -0.75 4.63 4.08 2q86A1 ASP 136 HB2 0.01 0.38 -0.10 -0.04 2.71 2.96 2q86A1 ASP 136 HB3 -0.03 -0.14 0.18 -0.04 2.70 2.68 2q86A1 PHE 137 H -0.59 0.10 -0.31 -0.55 8.34 6.99 2q86A1 PHE 137 HA -0.10 0.12 0.65 -0.75 4.62 4.53 2q86A1 PHE 137 HB2 -0.14 -0.02 0.03 -0.04 3.15 2.98 2q86A1 PHE 137 HB3 -0.43 0.01 -0.04 -0.04 3.06 2.56 2q86A1 PHE 137 HD2 -0.77 0.10 -0.31 -0.04 7.28 6.27 2q86A1 PHE 137 HE2 -0.34 0.12 -0.28 -0.04 7.38 6.84 2q86A1 PHE 137 HZ -0.14 0.01 -0.35 -0.04 7.32 6.79 2q86A1 ASP 138 H 0.13 0.10 0.13 -0.55 8.40 8.21 2q86A1 ASP 138 HA -0.03 0.14 0.44 -0.75 4.63 4.42 2q86A1 ASP 138 HB2 0.06 0.08 0.16 -0.04 2.71 2.96 2q86A1 ASP 138 HB3 0.07 -0.09 0.06 -0.04 2.70 2.70 2q86A1 SER 139 H -0.02 0.14 0.17 -0.55 8.46 8.20 2q86A1 SER 139 HA -0.02 0.15 0.28 -0.75 4.49 4.15 2q86A1 SER 139 HB2 -0.09 -0.03 0.10 -0.04 3.95 3.89 2q86A1 SER 139 HB3 -0.08 -0.01 0.04 -0.04 3.93 3.84 2q86A1 GLN 140 H 0.04 -0.02 -0.28 -0.55 8.47 7.66 2q86A1 GLN 140 HA 0.02 0.19 0.59 -0.75 4.36 4.41 2q86A1 GLN 140 HB2 0.02 0.03 0.06 -0.04 2.15 2.23 2q86A1 GLN 140 HB3 0.02 -0.04 0.01 -0.04 2.02 1.96 2q86A1 GLN 140 HG2 0.05 0.04 -0.37 -0.04 2.40 2.07 2q86A1 GLN 140 HG3 0.03 0.01 -0.06 -0.04 2.39 2.34 2q86A1 GLN 140 HE21 0.05 0.00 -0.01 -0.04 6.97 6.98 2q86A1 GLN 140 HE22 0.04 0.03 -0.05 -0.04 7.69 7.68 2q86A1 ILE 141 H 0.12 0.16 -0.36 -0.55 8.25 7.63 2q86A1 ILE 141 HA 0.08 -0.01 0.31 -0.75 4.18 3.80 2q86A1 ILE 141 HB 0.31 0.19 -0.02 -0.04 1.89 2.33 2q86A1 ILE 141 HG12 0.13 -0.14 -0.01 -0.04 1.49 1.43 2q86A1 ILE 141 HG13 0.18 -0.09 0.02 -0.04 1.21 1.28 2q86A1 ILE 141 HG23 0.04 -0.01 -0.28 -0.04 0.93 0.64 2q86A1 ILE 141 HD13 0.08 0.02 -0.04 -0.04 0.88 0.90 2q86A1 ASN 142 H 0.05 0.09 0.12 -0.55 8.53 8.24 2q86A1 ASN 142 HA 0.05 0.14 0.64 -0.75 4.76 4.84 2q86A1 ASN 142 HB2 0.03 0.03 0.06 -0.04 2.88 2.96 2q86A1 ASN 142 HB3 0.02 -0.04 0.10 -0.04 2.79 2.83 2q86A1 ASN 142 HD21 0.02 -0.00 -0.05 -0.04 7.03 6.96 2q86A1 ASN 142 HD22 0.03 0.01 -0.01 -0.04 7.74 7.73 2q86A1 VAL 143 H 0.06 0.16 0.11 -0.55 8.24 8.02 2q86A1 VAL 143 HA 0.08 0.10 0.60 -0.75 4.13 4.16 2q86A1 VAL 143 HB 0.10 -0.08 0.13 -0.04 2.12 2.23 2q86A1 VAL 143 HG13 0.22 0.06 -0.14 -0.04 0.97 1.07 2q86A1 VAL 143 HG23 0.03 0.00 -0.12 -0.04 0.95 0.82 2q86A1 PRO 144 HA -0.01 -0.01 0.35 -0.51 4.44 4.26 2q86A1 PRO 144 HB2 -0.10 0.12 -0.06 -0.04 2.28 2.20 2q86A1 PRO 144 HB3 -0.05 -0.01 0.09 -0.04 2.02 2.01 2q86A1 PRO 144 HG2 -0.13 -0.01 -0.02 -0.04 2.03 1.83 2q86A1 PRO 144 HG3 -0.09 0.00 0.15 -0.04 2.03 2.05 2q86A1 PRO 144 HD2 0.18 0.01 0.16 -0.04 3.68 3.99 2q86A1 PRO 144 HD3 0.02 0.21 0.18 -0.04 3.65 4.03 2q86A1 LYS 145 H -0.03 0.08 0.15 -0.55 8.42 8.06 2q86A1 LYS 145 HA -0.04 0.15 0.69 -0.75 4.32 4.36 2q86A1 LYS 145 HB2 -0.04 -0.02 0.04 -0.04 1.87 1.81 2q86A1 LYS 145 HB3 -0.04 0.03 0.08 -0.04 1.79 1.82 2q86A1 LYS 145 HG2 -0.00 0.02 0.01 -0.04 1.46 1.45 2q86A1 LYS 145 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.42 2q86A1 LYS 145 HD2 -0.00 -0.02 0.05 -0.04 1.69 1.67 2q86A1 LYS 145 HD3 0.00 0.08 -0.02 -0.04 1.68 1.71 2q86A1 LYS 145 HE2 0.02 0.03 -0.01 -0.04 2.99 2.98 2q86A1 LYS 145 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 2q86A1 THR 146 H -0.10 0.11 0.14 -0.55 8.28 7.89 2q86A1 THR 146 HA -0.18 0.04 0.40 -0.75 4.39 3.89 2q86A1 THR 146 HB -0.16 0.01 0.12 -0.04 4.32 4.25 2q86A1 THR 146 HG23 -0.32 -0.05 0.03 -0.04 1.22 0.84 2q86A1 MET 147 H -0.16 0.13 0.18 -0.55 8.47 8.07 2q86A1 MET 147 HA -0.10 0.19 0.78 -0.75 4.52 4.64 2q86A1 MET 147 HB2 -0.11 -0.01 0.07 -0.04 2.15 2.07 2q86A1 MET 147 HB3 -0.08 -0.03 0.16 -0.04 2.03 2.03 2q86A1 MET 147 HG2 -0.08 0.14 -0.10 -0.04 2.63 2.55 2q86A1 MET 147 HG3 -0.06 -0.02 0.01 -0.04 2.56 2.45 2q86A1 MET 147 HE3 -0.05 0.02 -0.27 -0.04 2.10 1.75 2q86A1 GLU 148 H -0.22 0.11 -0.01 -0.55 8.60 7.94 2q86A1 GLU 148 HA -0.20 0.18 0.90 -0.75 4.29 4.42 2q86A1 GLU 148 HB2 -0.32 0.00 -0.13 -0.04 2.09 1.60 2q86A1 GLU 148 HB3 -0.34 -0.04 -0.02 -0.04 1.99 1.56 2q86A1 GLU 148 HG2 -0.32 0.19 0.00 -0.04 2.34 2.17 2q86A1 GLU 148 HG3 -0.36 0.01 0.06 -0.04 2.34 2.00 2q86A1 SER 149 H -0.19 0.15 0.16 -0.55 8.46 8.03 2q86A1 SER 149 HA -0.21 0.13 0.65 -0.75 4.49 4.31 2q86A1 SER 149 HB2 -0.12 -0.01 0.11 -0.04 3.95 3.89 2q86A1 SER 149 HB3 -0.09 0.03 0.06 -0.04 3.93 3.89 2q86A1 GLY 150 H -0.32 0.21 0.16 -0.55 8.43 7.93 2q86A1 GLY 150 HA2 -0.13 0.04 0.34 -0.51 4.01 3.76 2q86A1 GLY 150 HA3 -0.15 0.07 0.50 -0.51 4.01 3.93 2q86A1 THR 151 H -0.58 0.22 -0.61 -0.55 8.28 6.76 2q86A1 THR 151 HA -0.44 0.24 1.02 -0.75 4.39 4.45 2q86A1 THR 151 HB -0.40 -0.01 -0.04 -0.04 4.32 3.83 2q86A1 THR 151 HG23 -0.30 0.01 -0.16 -0.04 1.22 0.73 2q86A1 PHE 152 H -0.59 0.69 0.40 -0.55 8.34 8.29 2q86A1 PHE 152 HA -0.39 0.11 0.86 -0.75 4.62 4.45 2q86A1 PHE 152 HB2 -1.85 -0.03 0.02 -0.04 3.15 1.26 2q86A1 PHE 152 HB3 -0.63 0.02 0.02 -0.04 3.06 2.43 2q86A1 PHE 152 HD2 -0.29 0.03 -0.07 -0.04 7.28 6.90 2q86A1 PHE 152 HE2 0.03 0.01 -0.08 -0.04 7.38 7.31 2q86A1 PHE 152 HZ 0.01 -0.04 -0.05 -0.04 7.32 7.20 2q86A1 ILE 153 H -0.18 0.24 0.22 -0.55 8.25 7.98 2q86A1 ILE 153 HA -0.16 0.25 1.15 -0.75 4.18 4.67 2q86A1 ILE 153 HB -0.10 -0.01 0.08 -0.04 1.89 1.83 2q86A1 ILE 153 HG12 -0.34 -0.01 -0.19 -0.04 1.49 0.91 2q86A1 ILE 153 HG13 -0.27 -0.21 -0.45 -0.04 1.21 0.24 2q86A1 ILE 153 HG23 0.06 0.08 -0.09 -0.04 0.93 0.94 2q86A1 ILE 153 HD13 -0.28 -0.01 -0.38 -0.04 0.88 0.18 2q86A1 THR 154 H 0.11 0.62 0.36 -0.55 8.28 8.82 2q86A1 THR 154 HA 0.08 0.06 0.59 -0.75 4.39 4.36 2q86A1 THR 154 HB 0.16 0.05 0.17 -0.04 4.32 4.66 2q86A1 THR 154 HG23 0.34 0.02 0.00 -0.04 1.22 1.54 2q86A1 ASP 155 H 0.09 0.07 0.18 -0.55 8.40 8.19 2q86A1 ASP 155 HA 0.09 0.12 0.70 -0.75 4.63 4.78 2q86A1 ASP 155 HB2 0.07 -0.02 0.11 -0.04 2.71 2.83 2q86A1 ASP 155 HB3 0.07 0.07 0.08 -0.04 2.70 2.87 2q86A1 LYS 156 H 0.13 0.07 0.14 -0.55 8.42 8.20 2q86A1 LYS 156 HA 0.20 0.23 0.48 -0.75 4.32 4.48 2q86A1 LYS 156 HB2 0.25 0.01 0.08 -0.04 1.87 2.17 2q86A1 LYS 156 HB3 0.11 -0.03 0.10 -0.04 1.79 1.93 2q86A1 LYS 156 HG2 0.03 -0.05 -0.35 -0.04 1.46 1.05 2q86A1 LYS 156 HG3 0.06 -0.07 -0.03 -0.04 1.46 1.39 2q86A1 LYS 156 HD2 -0.05 -0.07 -0.10 -0.04 1.69 1.44 2q86A1 LYS 156 HD3 0.28 0.06 -0.09 -0.04 1.68 1.89 2q86A1 LYS 156 HE2 0.10 0.01 -0.02 -0.04 2.99 3.04 2q86A1 LYS 156 HE3 0.04 -0.07 -0.07 -0.04 2.99 2.86 2q86A1 CYS 157 H 0.07 0.62 0.44 -0.55 8.50 9.08 2q86A1 CYS 157 HA 0.03 0.10 0.83 -0.75 4.58 4.78 2q86A1 CYS 157 HB2 0.07 0.09 0.02 -0.04 2.97 3.11 2q86A1 CYS 157 HB3 0.04 -0.05 0.10 -0.04 2.97 3.01 2q86A1 VAL 158 H -0.01 0.17 0.12 -0.55 8.24 7.97 2q86A1 VAL 158 HA -0.08 0.17 0.84 -0.75 4.13 4.30 2q86A1 VAL 158 HB -0.02 0.00 0.15 -0.04 2.12 2.21 2q86A1 VAL 158 HG13 -0.05 -0.01 -0.18 -0.04 0.97 0.68 2q86A1 VAL 158 HG23 -0.05 0.00 -0.03 -0.04 0.95 0.83 2q86A1 LEU 159 H -0.07 0.77 0.41 -0.55 8.37 8.93 2q86A1 LEU 159 HA -0.02 0.13 0.86 -0.75 4.35 4.57 2q86A1 LEU 159 HB2 -0.02 0.01 -0.03 -0.04 1.64 1.56 2q86A1 LEU 159 HB3 -0.04 0.05 0.18 -0.04 1.64 1.79 2q86A1 LEU 159 HG -0.01 0.00 -0.05 -0.04 1.64 1.54 2q86A1 LEU 159 HD13 -0.01 -0.00 -0.06 -0.04 0.93 0.82 2q86A1 LEU 159 HD23 -0.02 -0.01 -0.29 -0.04 0.89 0.53 2q86A1 ASP 160 H -0.01 0.25 0.14 -0.55 8.40 8.23 2q86A1 ASP 160 HA -0.02 0.20 0.88 -0.75 4.63 4.94 2q86A1 ASP 160 HB2 -0.01 -0.00 -0.13 -0.04 2.71 2.53 2q86A1 ASP 160 HB3 -0.01 0.02 0.10 -0.04 2.70 2.78 2q86A1 MET 161 H -0.02 0.56 0.07 -0.55 8.47 8.54 2q86A1 MET 161 HA -0.01 0.07 0.53 -0.75 4.52 4.35 2q86A1 MET 161 HB2 -0.01 0.24 -0.21 -0.04 2.15 2.13 2q86A1 MET 161 HB3 -0.01 -0.01 -0.12 -0.04 2.03 1.86 2q86A1 MET 161 HG2 -0.01 -0.05 -0.04 -0.04 2.63 2.49 2q86A1 MET 161 HG3 -0.02 -0.01 -0.09 -0.04 2.56 2.41 2q86A1 MET 161 HE3 -0.01 -0.01 -0.02 -0.04 2.10 2.02 2q86A1 LYS 162 H -0.01 -0.01 -0.16 -0.55 8.42 7.69 2q86A1 LYS 162 HA -0.00 -0.00 0.16 -0.75 4.32 3.72 2q86A1 LYS 162 HB2 -0.00 0.26 0.15 -0.04 1.87 2.24 2q86A1 LYS 162 HB3 -0.00 -0.04 0.06 -0.04 1.79 1.77 2q86A1 LYS 162 HG2 -0.00 0.07 -0.46 -0.04 1.46 1.02 2q86A1 LYS 162 HG3 -0.00 0.02 -0.12 -0.04 1.46 1.32 2q86A1 LYS 162 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 2q86A1 LYS 162 HD3 -0.00 -0.06 -0.06 -0.04 1.68 1.53 2q86A1 LYS 162 HE2 0.00 0.03 -0.04 -0.04 2.99 2.94 2q86A1 LYS 162 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 2q86A1 SER 166 HA -0.01 -0.07 0.27 -0.75 4.49 3.92 2q86A1 SER 166 HB2 -0.01 0.04 0.04 -0.04 3.95 3.97 2q86A1 SER 166 HB3 -0.02 -0.09 0.17 -0.04 3.93 3.95 2q86A1 LYS 167 H -0.02 0.07 0.18 -0.55 8.42 8.09 2q86A1 LYS 167 HA -0.04 0.33 0.96 -0.75 4.32 4.81 2q86A1 LYS 167 HB2 -0.03 -0.04 0.12 -0.04 1.87 1.88 2q86A1 LYS 167 HB3 -0.05 0.02 0.01 -0.04 1.79 1.72 2q86A1 LYS 167 HG2 -0.02 0.04 -0.03 -0.04 1.46 1.40 2q86A1 LYS 167 HG3 -0.02 -0.10 -0.06 -0.04 1.46 1.25 2q86A1 LYS 167 HD2 -0.01 0.02 0.05 -0.04 1.69 1.71 2q86A1 LYS 167 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.61 2q86A1 LYS 167 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 2q86A1 LYS 167 HE3 -0.00 0.00 0.02 -0.04 2.99 2.97 2q86A1 SER 168 H -0.07 0.69 0.40 -0.55 8.46 8.93 2q86A1 SER 168 HA -0.16 0.12 0.86 -0.75 4.49 4.56 2q86A1 SER 168 HB2 -0.13 -0.07 0.13 -0.04 3.95 3.84 2q86A1 SER 168 HB3 -0.07 0.08 -0.17 -0.04 3.93 3.73 2q86A1 ASN 169 H -0.40 0.19 0.17 -0.55 8.53 7.95 2q86A1 ASN 169 HA -0.31 0.16 0.77 -0.75 4.76 4.63 2q86A1 ASN 169 HB2 -1.34 0.05 0.06 -0.04 2.88 1.62 2q86A1 ASN 169 HB3 -1.08 0.02 -0.06 -0.04 2.79 1.63 2q86A1 ASN 169 HD21 -0.18 -0.11 -0.17 -0.04 7.03 6.53 2q86A1 ASN 169 HD22 -0.38 0.59 -0.13 -0.04 7.74 7.77 2q86A1 GLY 170 H -0.14 0.36 0.36 -0.55 8.43 8.46 2q86A1 GLY 170 HA2 0.03 0.29 0.93 -0.51 4.01 4.75 2q86A1 GLY 170 HA3 -0.01 0.02 0.40 -0.51 4.01 3.91 2q86A1 ALA 171 H 0.18 0.72 0.43 -0.55 8.40 9.18 2q86A1 ALA 171 HA 0.20 0.16 0.51 -0.75 4.34 4.45 2q86A1 ALA 171 HB3 0.26 0.02 -0.08 -0.04 1.41 1.58 2q86A1 ILE 172 H 0.28 0.19 0.23 -0.55 8.25 8.40 2q86A1 ILE 172 HA 0.35 0.37 1.13 -0.75 4.18 5.29 2q86A1 ILE 172 HB 0.38 -0.06 0.08 -0.04 1.89 2.25 2q86A1 ILE 172 HG12 0.20 0.05 -0.04 -0.04 1.49 1.65 2q86A1 ILE 172 HG13 0.20 -0.07 -0.55 -0.04 1.21 0.76 2q86A1 ILE 172 HG23 0.47 0.02 -0.06 -0.04 0.93 1.32 2q86A1 ILE 172 HD13 0.15 0.00 -0.08 -0.04 0.88 0.91 2q86A1 ALA 173 H 0.43 0.61 0.45 -0.55 8.40 9.34 2q86A1 ALA 173 HA -0.08 0.35 1.00 -0.75 4.34 4.86 2q86A1 ALA 173 HB3 -0.13 -0.02 0.02 -0.04 1.41 1.24 2q86A1 TRP 174 H -0.39 0.60 0.43 -0.55 7.97 8.06 2q86A1 TRP 174 HA 0.07 0.11 0.77 -0.75 4.62 4.82 2q86A1 TRP 174 HB2 0.09 0.11 0.19 -0.04 3.23 3.58 2q86A1 TRP 174 HB3 0.10 0.03 0.02 -0.04 3.23 3.33 2q86A1 TRP 174 HD1 0.21 0.04 -0.21 -0.04 7.22 7.22 2q86A1 TRP 174 HE1 0.01 -0.00 -0.09 -0.04 10.20 10.07 2q86A1 TRP 174 HE3 0.12 -0.04 -0.36 -0.04 7.59 7.27 2q86A1 TRP 174 HZ2 -0.15 0.00 -0.08 -0.04 7.44 7.17 2q86A1 TRP 174 HZ3 0.09 -0.02 -0.16 -0.04 7.13 7.00 2q86A1 TRP 174 HH2 0.02 0.01 -0.10 -0.04 7.19 7.07 2q86A1 SER 175 H 0.24 0.38 0.27 -0.55 8.46 8.81 2q86A1 SER 175 HA -0.01 0.35 0.96 -0.75 4.49 5.04 2q86A1 SER 175 HB2 -0.09 -0.01 -0.22 -0.04 3.95 3.58 2q86A1 SER 175 HB3 0.03 0.13 -0.03 -0.04 3.93 4.01 2q86A1 ASN 176 H 0.02 0.33 0.12 -0.55 8.53 8.46 2q86A1 ASN 176 HA 0.09 0.23 0.82 -0.75 4.76 5.15 2q86A1 ASN 176 HB2 0.07 -0.00 0.19 -0.04 2.88 3.10 2q86A1 ASN 176 HB3 0.14 0.03 0.07 -0.04 2.79 2.99 2q86A1 ASN 176 HD21 0.04 -0.04 0.01 -0.04 7.03 6.99 2q86A1 ASN 176 HD22 0.06 0.01 0.04 -0.04 7.74 7.82 2q86A1 GLN 177 H 0.01 0.07 -0.29 -0.55 8.47 7.72 2q86A1 GLN 177 HA 0.01 0.10 0.72 -0.75 4.36 4.43 2q86A1 GLN 177 HB2 -0.01 0.04 0.03 -0.04 2.15 2.17 2q86A1 GLN 177 HB3 0.01 -0.11 -0.00 -0.04 2.02 1.88 2q86A1 GLN 177 HG2 -0.13 -0.08 -0.08 -0.04 2.40 2.08 2q86A1 GLN 177 HG3 -0.25 0.01 -0.03 -0.04 2.39 2.08 2q86A1 GLN 177 HE21 -0.08 -0.04 -0.05 -0.04 6.97 6.76 2q86A1 GLN 177 HE22 -0.13 0.15 0.02 -0.04 7.69 7.68 2q86A1 THR 178 H 0.04 0.13 0.14 -0.55 8.28 8.05 2q86A1 THR 178 HA 0.05 0.13 0.32 -0.75 4.39 4.13 2q86A1 THR 178 HB 0.04 -0.09 0.11 -0.04 4.32 4.34 2q86A1 THR 178 HG23 0.03 0.01 -0.08 -0.04 1.22 1.14 2q86A1 SER 179 H 0.11 -0.04 -0.16 -0.55 8.46 7.82 2q86A1 SER 179 HA 0.03 0.09 0.31 -0.75 4.49 4.17 2q86A1 SER 179 HB2 0.40 -0.11 0.10 -0.04 3.95 4.30 2q86A1 SER 179 HB3 -0.01 0.02 -0.03 -0.04 3.93 3.88 2q86A1 PHE 180 H 0.54 -0.03 -0.09 -0.55 8.34 8.20 2q86A1 PHE 180 HA -0.03 -0.06 0.26 -0.75 4.62 4.03 2q86A1 PHE 180 HB2 -0.06 -0.02 0.01 -0.04 3.15 3.05 2q86A1 PHE 180 HB3 -0.07 0.07 -0.08 -0.04 3.06 2.94 2q86A1 PHE 180 HD2 -0.06 -0.06 -0.03 -0.04 7.28 7.10 2q86A1 PHE 180 HE2 -0.05 0.03 -0.03 -0.04 7.38 7.28 2q86A1 PHE 180 HZ -0.05 0.03 -0.03 -0.04 7.32 7.23 2q86A1 THR 181 H -0.01 -0.02 0.11 -0.55 8.28 7.81 2q86A1 THR 181 HA 0.05 0.32 0.77 -0.75 4.39 4.78 2q86A1 THR 181 HB 0.02 -0.14 0.19 -0.04 4.32 4.36 2q86A1 THR 181 HG23 0.00 0.09 -0.03 -0.04 1.22 1.23 2q86A1 CYS 182 H 0.04 0.21 0.10 -0.55 8.50 8.30 2q86A1 CYS 182 HA 0.04 0.12 0.35 -0.75 4.58 4.34 2q86A1 CYS 182 HB2 0.07 -0.00 0.02 -0.04 2.97 3.02 2q86A1 CYS 182 HB3 0.13 0.04 -0.07 -0.04 2.97 3.03 2q86A1 GLN 183 H -0.00 0.05 -0.19 -0.55 8.47 7.78 2q86A1 GLN 183 HA -0.02 0.12 0.31 -0.75 4.36 4.03 2q86A1 GLN 183 HB2 -0.04 -0.02 0.00 -0.04 2.15 2.05 2q86A1 GLN 183 HB3 -0.03 0.07 -0.03 -0.04 2.02 1.99 2q86A1 GLN 183 HG2 -0.01 -0.06 0.01 -0.04 2.40 2.30 2q86A1 GLN 183 HG3 -0.00 -0.08 0.04 -0.04 2.39 2.31 2q86A1 GLN 183 HE21 -0.01 0.05 0.00 -0.04 6.97 6.97 2q86A1 GLN 183 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 2q86A1 ASP 184 H -0.04 0.04 -0.28 -0.55 8.40 7.57 2q86A1 ASP 184 HA -0.05 0.18 0.42 -0.75 4.63 4.43 2q86A1 ASP 184 HB2 0.02 0.05 0.01 -0.04 2.71 2.74 2q86A1 ASP 184 HB3 -0.10 -0.03 -0.03 -0.04 2.70 2.51 2q86A1 ILE 185 H -0.08 0.11 -0.51 -0.55 8.25 7.22 2q86A1 ILE 185 HA -0.20 0.06 0.42 -0.75 4.18 3.70 2q86A1 ILE 185 HB -0.36 0.02 0.05 -0.04 1.89 1.56 2q86A1 ILE 185 HG12 -0.16 -0.05 -0.15 -0.04 1.49 1.09 2q86A1 ILE 185 HG13 -0.06 0.12 -0.09 -0.04 1.21 1.14 2q86A1 ILE 185 HG23 -0.83 -0.01 -0.23 -0.04 0.93 -0.18 2q86A1 ILE 185 HD13 -0.10 -0.03 -0.23 -0.04 0.88 0.48 2q86A1 PHE 186 H -0.17 0.30 -0.08 -0.55 8.34 7.84 2q86A1 PHE 186 HA -0.27 0.14 0.65 -0.75 4.62 4.38 2q86A1 PHE 186 HB2 -0.43 0.02 0.09 -0.04 3.15 2.79 2q86A1 PHE 186 HB3 -1.01 -0.03 -0.05 -0.04 3.06 1.94 2q86A1 PHE 186 HD2 -0.18 0.05 -0.07 -0.04 7.28 7.03 2q86A1 PHE 186 HE2 0.07 0.00 -0.21 -0.04 7.38 7.20 2q86A1 PHE 186 HZ 0.11 -0.04 -0.48 -0.04 7.32 6.87 2q86A1 LYS 187 H -0.10 0.25 -0.01 -0.55 8.42 8.00 2q86A1 LYS 187 HA -0.08 0.20 0.54 -0.75 4.32 4.23 2q86A1 LYS 187 HB2 -0.06 0.00 0.12 -0.04 1.87 1.88 2q86A1 LYS 187 HB3 -0.05 -0.02 0.18 -0.04 1.79 1.86 2q86A1 LYS 187 HG2 -0.05 0.01 -0.11 -0.04 1.46 1.27 2q86A1 LYS 187 HG3 -0.07 0.16 -0.23 -0.04 1.46 1.27 2q86A1 LYS 187 HD2 -0.04 -0.00 0.00 -0.04 1.69 1.61 2q86A1 LYS 187 HD3 -0.04 -0.04 0.01 -0.04 1.68 1.57 2q86A1 LYS 187 HE2 -0.03 -0.04 -0.03 -0.04 2.99 2.84 2q86A1 LYS 187 HE3 -0.03 0.10 -0.00 -0.04 2.99 3.02 2q86A1 GLU 188 H -0.20 0.26 -0.54 -0.55 8.60 7.57 2q86A1 GLU 188 HA -0.03 0.18 0.79 -0.75 4.29 4.47 2q86A1 GLU 188 HB2 -0.27 0.01 0.04 -0.04 2.09 1.82 2q86A1 GLU 188 HB3 0.07 -0.00 0.07 -0.04 1.99 2.08 2q86A1 GLU 188 HG2 -0.12 -0.03 -0.28 -0.04 2.34 1.86 2q86A1 GLU 188 HG3 0.18 -0.02 -0.10 -0.04 2.34 2.36 2q86A1 THR 189 H -0.03 0.27 0.09 -0.55 8.28 8.06 2q86A1 THR 189 HA -0.03 0.08 0.45 -0.75 4.39 4.14 2q86A1 THR 189 HB 0.03 0.03 -0.07 -0.04 4.32 4.27 2q86A1 THR 189 HG23 0.01 0.01 0.08 -0.04 1.22 1.27 2q86A1 ASN 190 H -0.01 0.08 0.13 -0.55 8.53 8.18 2q86A1 ASN 190 HA -0.01 0.00 0.35 -0.75 4.76 4.35 2q86A1 ASN 190 HB2 0.02 -0.03 -0.33 -0.04 2.88 2.50 2q86A1 ASN 190 HB3 -0.02 0.02 0.40 -0.04 2.79 3.15 2q86A1 ASN 190 HD21 0.03 -0.08 0.04 -0.04 7.03 6.97 2q86A1 ASN 190 HD22 -0.01 0.26 0.18 -0.04 7.74 8.13 2q86A1 ALA 191 H -0.03 -0.00 -0.02 -0.55 8.40 7.80 2q86A1 ALA 191 HA -0.05 0.28 0.57 -0.75 4.34 4.38 2q86A1 ALA 191 HB3 -0.02 0.01 -0.05 -0.04 1.41 1.32