============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 4 0.840 10.107 59.577 -22.036 -99.200 -91.000 TYR 11 0.840 21.043 52.071 -21.861 -99.200 -91.000 TYR 24 0.840 26.947 31.433 -11.455 -99.200 -91.000 TRP 26 1.040 27.323 31.221 -4.986 -99.200 -91.000 TRP6 26 1.020 28.056 31.582 -2.766 -99.200 -91.000 PHE 47 1.000 27.943 40.902 -14.570 -99.200 -91.000 TYR 55 0.840 26.257 45.573 -16.310 -99.200 -91.000 PHE 57 1.000 15.739 46.073 -14.311 -99.200 -91.000 PHE 67 1.000 22.240 38.593 -1.016 -99.200 -91.000 TYR 72 0.840 8.924 36.431 -5.811 -99.200 -91.000 HIS 77 0.900 5.398 39.292 -6.186 -99.200 -91.000 PHE 90 1.000 12.546 36.961 -9.253 -99.200 -91.000 TYR 91 0.840 13.427 29.420 -13.259 -99.200 -91.000 HIS 98 0.900 18.768 28.839 -10.825 -99.200 -91.000 TYR 102 0.840 9.054 36.255 -21.175 -99.200 -91.000 PHE 131 1.000 1.866 36.048 -8.067 -99.200 -91.000 TYR 138 0.840 7.385 48.313 -20.975 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i86B1 GLY 107 HA2 0.02 -0.28 0.20 -0.51 4.01 3.44 3i86B1 GLY 107 HA3 0.01 0.07 0.06 -0.51 4.01 3.64 3i86B1 SER 108 H 0.07 -0.15 0.18 -0.55 8.46 8.02 3i86B1 SER 108 HA 0.01 0.31 1.01 -0.75 4.49 5.06 3i86B1 SER 108 HB2 0.07 0.17 0.08 -0.04 3.95 4.23 3i86B1 SER 108 HB3 0.10 -0.12 0.14 -0.04 3.93 4.01 3i86B1 VAL 109 H -0.17 0.26 0.17 -0.55 8.24 7.96 3i86B1 VAL 109 HA -0.15 0.16 0.51 -0.75 4.13 3.89 3i86B1 VAL 109 HB -0.56 0.00 0.14 -0.04 2.12 1.66 3i86B1 VAL 109 HG13 -0.52 0.01 0.02 -0.04 0.97 0.44 3i86B1 VAL 109 HG23 -0.14 0.03 0.04 -0.04 0.95 0.84 3i86B1 TYR 110 H -0.06 0.00 -0.38 -0.55 8.29 7.30 3i86B1 TYR 110 HA -0.03 0.25 0.90 -0.75 4.56 4.93 3i86B1 TYR 110 HB2 -0.02 0.04 -0.00 -0.04 3.06 3.04 3i86B1 TYR 110 HB3 -0.03 0.04 0.12 -0.04 2.98 3.06 3i86B1 TYR 110 HD2 -0.01 0.02 -0.02 -0.04 7.15 7.09 3i86B1 TYR 110 HE2 -0.01 0.03 -0.02 -0.04 6.85 6.81 3i86B1 GLY 111 H 0.05 0.41 -0.21 -0.55 8.43 8.13 3i86B1 GLY 111 HA2 0.10 0.11 0.29 -0.51 4.01 4.00 3i86B1 GLY 111 HA3 0.20 0.02 0.28 -0.51 4.01 4.00 3i86B1 ARG 112 H -0.30 0.18 -0.17 -0.55 8.46 7.62 3i86B1 ARG 112 HA -1.38 0.14 0.41 -0.75 4.34 2.76 3i86B1 ARG 112 HB2 -0.61 0.04 0.08 -0.04 1.90 1.36 3i86B1 ARG 112 HB3 -0.28 0.02 -0.01 -0.04 1.80 1.48 3i86B1 ARG 112 HG2 -0.57 0.02 0.05 -0.04 1.67 1.12 3i86B1 ARG 112 HG3 -0.18 0.05 0.00 -0.04 1.67 1.51 3i86B1 ARG 112 HD2 -0.16 -0.04 -0.18 -0.04 3.22 2.79 3i86B1 ARG 112 HD3 -0.08 0.03 -0.04 -0.04 3.22 3.09 3i86B1 GLN 113 H -0.11 0.10 -0.29 -0.55 8.47 7.63 3i86B1 GLN 113 HA -0.05 0.08 0.49 -0.75 4.36 4.13 3i86B1 GLN 113 HB2 0.04 0.12 0.09 -0.04 2.15 2.35 3i86B1 GLN 113 HB3 0.01 0.03 0.02 -0.04 2.02 2.04 3i86B1 GLN 113 HG2 0.04 0.04 0.03 -0.04 2.40 2.47 3i86B1 GLN 113 HG3 -0.01 0.01 0.01 -0.04 2.39 2.36 3i86B1 GLN 113 HE21 -0.03 0.05 0.03 -0.04 6.97 6.98 3i86B1 GLN 113 HE22 -0.00 0.02 0.00 -0.04 7.69 7.67 3i86B1 ALA 114 H -0.02 0.39 -0.20 -0.55 8.40 8.02 3i86B1 ALA 114 HA -0.01 0.07 0.46 -0.75 4.34 4.10 3i86B1 ALA 114 HB3 0.03 0.03 0.09 -0.04 1.41 1.51 3i86B1 ILE 115 H -0.06 0.50 -0.17 -0.55 8.25 7.98 3i86B1 ILE 115 HA -0.03 0.03 0.52 -0.75 4.18 3.95 3i86B1 ILE 115 HB -0.11 0.08 0.19 -0.04 1.89 2.01 3i86B1 ILE 115 HG12 0.21 0.05 0.04 -0.04 1.49 1.75 3i86B1 ILE 115 HG13 0.39 0.04 0.03 -0.04 1.21 1.63 3i86B1 ILE 115 HG23 0.05 0.02 -0.17 -0.04 0.93 0.79 3i86B1 ILE 115 HD13 0.17 -0.02 0.05 -0.04 0.88 1.04 3i86B1 GLU 116 H -0.07 0.53 -0.11 -0.55 8.60 8.40 3i86B1 GLU 116 HA -0.05 0.01 0.45 -0.75 4.29 3.95 3i86B1 GLU 116 HB2 -0.02 0.11 0.11 -0.04 2.09 2.26 3i86B1 GLU 116 HB3 -0.03 -0.04 0.01 -0.04 1.99 1.89 3i86B1 GLU 116 HG2 -0.09 0.33 0.11 -0.04 2.34 2.65 3i86B1 GLU 116 HG3 -0.05 -0.06 -0.00 -0.04 2.34 2.19 3i86B1 TYR 117 H 0.09 0.40 -0.40 -0.55 8.29 7.83 3i86B1 TYR 117 HA -0.06 0.02 0.43 -0.75 4.56 4.20 3i86B1 TYR 117 HB2 -0.06 0.00 0.09 -0.04 3.06 3.06 3i86B1 TYR 117 HB3 -0.07 0.13 0.14 -0.04 2.98 3.14 3i86B1 TYR 117 HD2 -0.07 -0.00 -0.24 -0.04 7.15 6.79 3i86B1 TYR 117 HE2 -0.07 -0.02 -0.03 -0.04 6.85 6.70 3i86B1 VAL 118 H 0.03 0.51 -0.09 -0.55 8.24 8.14 3i86B1 VAL 118 HA -0.10 0.12 0.46 -0.75 4.13 3.86 3i86B1 VAL 118 HB -0.23 0.10 0.21 -0.04 2.12 2.16 3i86B1 VAL 118 HG13 -0.61 -0.04 -0.24 -0.04 0.97 0.04 3i86B1 VAL 118 HG23 -0.27 0.08 -0.05 -0.04 0.95 0.67 3i86B1 ILE 119 H -0.11 0.67 -0.03 -0.55 8.25 8.23 3i86B1 ILE 119 HA -0.10 -0.04 0.32 -0.75 4.18 3.61 3i86B1 ILE 119 HB -0.07 0.10 0.11 -0.04 1.89 1.99 3i86B1 ILE 119 HG12 -0.06 -0.07 -0.01 -0.04 1.49 1.31 3i86B1 ILE 119 HG13 -0.08 0.07 0.07 -0.04 1.21 1.23 3i86B1 ILE 119 HG23 -0.06 -0.01 -0.16 -0.04 0.93 0.66 3i86B1 ILE 119 HD13 -0.04 -0.02 -0.11 -0.04 0.88 0.68 3i86B1 LYS 120 H -0.12 0.49 -0.36 -0.55 8.42 7.88 3i86B1 LYS 120 HA -0.10 -0.01 0.51 -0.75 4.32 3.97 3i86B1 LYS 120 HB2 -0.12 0.03 0.11 -0.04 1.87 1.85 3i86B1 LYS 120 HB3 -0.26 0.16 0.15 -0.04 1.79 1.80 3i86B1 LYS 120 HG2 -0.21 -0.02 -0.05 -0.04 1.46 1.13 3i86B1 LYS 120 HG3 -0.16 -0.01 -0.19 -0.04 1.46 1.06 3i86B1 LYS 120 HD2 -0.08 -0.02 0.02 -0.04 1.69 1.56 3i86B1 LYS 120 HD3 -0.08 -0.02 -0.01 -0.04 1.68 1.53 3i86B1 LYS 120 HE2 -0.08 -0.01 -0.03 -0.04 2.99 2.83 3i86B1 LYS 120 HE3 -0.08 0.01 -0.03 -0.04 2.99 2.85 3i86B1 ARG 121 H -0.25 0.58 -0.09 -0.55 8.46 8.15 3i86B1 ARG 121 HA -0.15 -0.00 0.49 -0.75 4.34 3.92 3i86B1 ARG 121 HB2 -0.35 0.03 0.17 -0.04 1.90 1.72 3i86B1 ARG 121 HB3 -0.19 0.10 0.30 -0.04 1.80 1.97 3i86B1 ARG 121 HG2 -0.36 -0.04 -0.25 -0.04 1.67 0.98 3i86B1 ARG 121 HG3 -0.15 -0.05 0.03 -0.04 1.67 1.45 3i86B1 ARG 121 HD2 -0.04 -0.06 0.08 -0.04 3.22 3.16 3i86B1 ARG 121 HD3 -0.20 0.18 0.21 -0.04 3.22 3.36 3i86B1 MET 122 H -0.10 0.67 -0.07 -0.55 8.47 8.43 3i86B1 MET 122 HA 0.08 0.06 0.42 -0.75 4.52 4.32 3i86B1 MET 122 HB2 -0.07 0.06 0.01 -0.04 2.15 2.11 3i86B1 MET 122 HB3 -0.07 -0.09 -0.07 -0.04 2.03 1.76 3i86B1 MET 122 HG2 -0.05 -0.01 -0.05 -0.04 2.63 2.49 3i86B1 MET 122 HG3 -0.13 0.34 -0.03 -0.04 2.56 2.70 3i86B1 MET 122 HE3 -0.03 0.02 -0.36 -0.04 2.10 1.69 3i86B1 GLY 123 H -0.06 0.53 -0.23 -0.55 8.43 8.12 3i86B1 GLY 123 HA2 -0.03 -0.06 0.33 -0.51 4.01 3.73 3i86B1 GLY 123 HA3 -0.04 0.06 0.30 -0.51 4.01 3.82 3i86B1 SER 124 H -0.02 0.40 -0.65 -0.55 8.46 7.65 3i86B1 SER 124 HA -0.01 0.03 0.52 -0.75 4.49 4.27 3i86B1 SER 124 HB2 0.01 -0.09 0.15 -0.04 3.95 3.97 3i86B1 SER 124 HB3 -0.03 0.00 0.10 -0.04 3.93 3.97 3i86B1 GLN 125 H -0.01 0.59 -0.36 -0.55 8.47 8.14 3i86B1 GLN 125 HA 0.02 0.17 0.84 -0.75 4.36 4.63 3i86B1 GLN 125 HB2 -0.13 0.03 0.06 -0.04 2.15 2.07 3i86B1 GLN 125 HB3 0.07 -0.11 0.16 -0.04 2.02 2.10 3i86B1 GLN 125 HG2 -0.03 0.15 -0.02 -0.04 2.40 2.46 3i86B1 GLN 125 HG3 -0.55 -0.08 -0.03 -0.04 2.39 1.69 3i86B1 GLN 125 HE21 0.04 -0.02 -0.05 -0.04 6.97 6.91 3i86B1 GLN 125 HE22 0.13 0.07 -0.14 -0.04 7.69 7.72 3i86B1 MET 126 H -0.01 0.36 -0.41 -0.55 8.47 7.87 3i86B1 MET 126 HA -0.00 -0.04 0.31 -0.75 4.52 4.03 3i86B1 MET 126 HB2 -0.01 0.28 0.19 -0.04 2.15 2.57 3i86B1 MET 126 HB3 -0.00 -0.04 0.10 -0.04 2.03 2.05 3i86B1 MET 126 HG2 -0.01 -0.06 -0.01 -0.04 2.63 2.52 3i86B1 MET 126 HG3 -0.00 0.06 -0.08 -0.04 2.56 2.50 3i86B1 MET 126 HE3 -0.02 0.02 -0.02 -0.04 2.10 2.04 3i86B1 GLY 127 H 0.02 0.54 0.27 -0.55 8.43 8.71 3i86B1 GLY 127 HA2 0.02 -0.00 0.33 -0.51 4.01 3.84 3i86B1 GLY 127 HA3 0.01 0.07 0.62 -0.51 4.01 4.21 3i86B1 VAL 128 H 0.04 0.54 -0.27 -0.55 8.24 8.00 3i86B1 VAL 128 HA 0.03 0.08 0.61 -0.75 4.13 4.10 3i86B1 VAL 128 HB 0.14 0.07 0.22 -0.04 2.12 2.51 3i86B1 VAL 128 HG13 0.11 0.01 -0.04 -0.04 0.97 1.01 3i86B1 VAL 128 HG23 0.06 -0.01 0.04 -0.04 0.95 1.00 3i86B1 PRO 129 HA 0.08 0.15 0.63 -0.51 4.44 4.78 3i86B1 PRO 129 HB2 0.03 -0.02 -0.11 -0.04 2.28 2.14 3i86B1 PRO 129 HB3 0.04 -0.01 0.15 -0.04 2.02 2.17 3i86B1 PRO 129 HG2 -0.00 0.02 0.08 -0.04 2.03 2.09 3i86B1 PRO 129 HG3 0.01 0.02 0.15 -0.04 2.03 2.17 3i86B1 PRO 129 HD2 -0.00 0.19 0.29 -0.04 3.68 4.12 3i86B1 PRO 129 HD3 0.01 0.13 0.34 -0.04 3.65 4.10 3i86B1 TYR 130 H 0.20 0.86 0.27 -0.55 8.29 9.07 3i86B1 TYR 130 HA 0.08 0.21 0.71 -0.75 4.56 4.81 3i86B1 TYR 130 HB2 0.06 0.34 -0.11 -0.04 3.06 3.30 3i86B1 TYR 130 HB3 0.05 -0.08 0.03 -0.04 2.98 2.94 3i86B1 TYR 130 HD2 0.09 -0.01 -0.32 -0.04 7.15 6.87 3i86B1 TYR 130 HE2 0.18 -0.15 -0.01 -0.04 6.85 6.83 3i86B1 SER 131 H -0.57 0.57 -0.09 -0.55 8.46 7.82 3i86B1 SER 131 HA -0.09 0.10 0.78 -0.75 4.49 4.53 3i86B1 SER 131 HB2 -0.10 0.10 -0.42 -0.04 3.95 3.48 3i86B1 SER 131 HB3 -0.19 -0.11 -0.21 -0.04 3.93 3.38 3i86B1 TRP 132 H 0.15 0.16 0.08 -0.55 7.97 7.82 3i86B1 TRP 132 HA -0.15 -0.04 0.47 -0.75 4.62 4.14 3i86B1 TRP 132 HB2 0.13 0.02 0.18 -0.04 3.23 3.52 3i86B1 TRP 132 HB3 0.02 0.06 0.23 -0.04 3.23 3.50 3i86B1 TRP 132 HD1 0.26 -0.00 0.08 -0.04 7.22 7.52 3i86B1 TRP 132 HE1 0.11 0.05 0.05 -0.04 10.20 10.37 3i86B1 TRP 132 HE3 0.02 0.12 -0.25 -0.04 7.59 7.44 3i86B1 TRP 132 HZ2 0.08 0.03 0.01 -0.04 7.44 7.53 3i86B1 TRP 132 HZ3 0.04 -0.03 -0.13 -0.04 7.13 6.97 3i86B1 TRP 132 HH2 0.06 0.02 -0.02 -0.04 7.19 7.22 3i86B1 GLY 133 H -0.55 0.04 0.30 -0.55 8.43 7.67 3i86B1 GLY 133 HA2 -0.48 -0.00 0.37 -0.51 4.01 3.39 3i86B1 GLY 133 HA3 -0.42 0.02 0.52 -0.51 4.01 3.62 3i86B1 GLY 134 H -0.24 0.49 -0.14 -0.55 8.43 7.99 3i86B1 GLY 134 HA2 -0.17 0.30 0.36 -0.51 4.01 3.99 3i86B1 GLY 134 HA3 -0.21 0.04 0.02 -0.51 4.01 3.35 3i86B1 GLY 135 H -0.23 0.12 0.09 -0.55 8.43 7.87 3i86B1 GLY 135 HA2 -0.52 0.04 0.43 -0.51 4.01 3.46 3i86B1 GLY 135 HA3 -0.03 0.05 0.91 -0.51 4.01 4.44 3i86B1 SER 136 H -0.08 0.68 0.23 -0.55 8.46 8.74 3i86B1 SER 136 HA 0.03 0.18 0.66 -0.75 4.49 4.60 3i86B1 SER 136 HB2 0.02 -0.09 0.21 -0.04 3.95 4.06 3i86B1 SER 136 HB3 -0.03 0.06 0.03 -0.04 3.93 3.95 3i86B1 LEU 137 H 0.08 0.14 0.13 -0.55 8.37 8.17 3i86B1 LEU 137 HA 0.19 0.15 0.49 -0.75 4.35 4.43 3i86B1 LEU 137 HB2 0.07 -0.07 0.10 -0.04 1.64 1.70 3i86B1 LEU 137 HB3 0.07 0.07 0.01 -0.04 1.64 1.75 3i86B1 LEU 137 HG 0.06 0.06 0.01 -0.04 1.64 1.73 3i86B1 LEU 137 HD13 0.08 0.00 -0.13 -0.04 0.93 0.84 3i86B1 LEU 137 HD23 0.04 -0.01 -0.00 -0.04 0.89 0.88 3i86B1 ASP 138 H 0.13 -0.06 -0.24 -0.55 8.40 7.68 3i86B1 ASP 138 HA 0.19 0.21 0.65 -0.75 4.63 4.92 3i86B1 ASP 138 HB2 0.07 -0.07 0.04 -0.04 2.71 2.71 3i86B1 ASP 138 HB3 0.08 0.04 -0.04 -0.04 2.70 2.73 3i86B1 GLY 139 H 0.17 0.13 -0.17 -0.55 8.43 8.01 3i86B1 GLY 139 HA2 -0.17 0.08 0.29 -0.51 4.01 3.69 3i86B1 GLY 139 HA3 -0.01 0.13 0.40 -0.51 4.01 4.03 3i86B1 PRO 140 HA -1.52 0.14 0.30 -0.51 4.44 2.85 3i86B1 PRO 140 HB2 -0.28 -0.02 -0.30 -0.04 2.28 1.64 3i86B1 PRO 140 HB3 -0.49 0.01 -0.08 -0.04 2.02 1.42 3i86B1 PRO 140 HG2 -0.12 0.04 0.01 -0.04 2.03 1.92 3i86B1 PRO 140 HG3 -0.07 0.07 0.05 -0.04 2.03 2.04 3i86B1 PRO 140 HD2 -0.11 0.10 0.11 -0.04 3.68 3.74 3i86B1 PRO 140 HD3 -0.08 0.17 0.19 -0.04 3.65 3.89 3i86B1 SER 141 H -0.45 0.58 0.41 -0.55 8.46 8.45 3i86B1 SER 141 HA -0.16 0.10 0.40 -0.75 4.49 4.09 3i86B1 SER 141 HB2 -0.10 -0.02 0.16 -0.04 3.95 3.94 3i86B1 SER 141 HB3 -0.14 0.08 -0.11 -0.04 3.93 3.72 3i86B1 LYS 142 H -0.09 0.08 0.13 -0.55 8.42 7.99 3i86B1 LYS 142 HA -0.08 0.36 0.47 -0.75 4.32 4.31 3i86B1 LYS 142 HB2 -0.04 -0.06 0.07 -0.04 1.87 1.80 3i86B1 LYS 142 HB3 -0.03 0.16 0.00 -0.04 1.79 1.88 3i86B1 LYS 142 HG2 -0.06 -0.09 -0.17 -0.04 1.46 1.10 3i86B1 LYS 142 HG3 -0.04 -0.06 0.02 -0.04 1.46 1.34 3i86B1 LYS 142 HD2 -0.02 0.19 0.02 -0.04 1.69 1.84 3i86B1 LYS 142 HD3 -0.02 -0.04 -0.23 -0.04 1.68 1.35 3i86B1 LYS 142 HE2 -0.03 -0.05 -0.04 -0.04 2.99 2.83 3i86B1 LYS 142 HE3 -0.02 -0.04 -0.00 -0.04 2.99 2.89 3i86B1 GLY 143 H -0.04 0.59 0.10 -0.55 8.43 8.53 3i86B1 GLY 143 HA2 -0.09 0.25 0.26 -0.51 4.01 3.93 3i86B1 GLY 143 HA3 -0.03 0.01 0.06 -0.51 4.01 3.53 3i86B1 VAL 144 H 0.13 0.59 0.19 -0.55 8.24 8.59 3i86B1 VAL 144 HA 0.10 0.22 0.66 -0.75 4.13 4.36 3i86B1 VAL 144 HB 0.18 -0.12 0.11 -0.04 2.12 2.24 3i86B1 VAL 144 HG13 0.03 0.04 -0.18 -0.04 0.97 0.81 3i86B1 VAL 144 HG23 0.13 -0.01 -0.12 -0.04 0.95 0.92 3i86B1 GLY 145 H 0.18 0.17 0.13 -0.55 8.43 8.37 3i86B1 GLY 145 HA2 0.07 0.10 0.35 -0.51 4.01 4.02 3i86B1 GLY 145 HA3 0.09 0.05 0.67 -0.51 4.01 4.31 3i86B1 ASP 146 H -0.01 0.16 0.20 -0.55 8.40 8.20 3i86B1 ASP 146 HA 0.03 0.12 0.47 -0.75 4.63 4.50 3i86B1 ASP 146 HB2 0.02 0.06 0.12 -0.04 2.71 2.87 3i86B1 ASP 146 HB3 -0.01 0.02 0.13 -0.04 2.70 2.80 3i86B1 GLY 147 H 0.18 0.36 -0.33 -0.55 8.43 8.09 3i86B1 GLY 147 HA2 0.07 0.06 0.47 -0.51 4.01 4.10 3i86B1 GLY 147 HA3 0.13 0.16 0.27 -0.51 4.01 4.06 3i86B1 ALA 148 H 0.07 0.38 -0.87 -0.55 8.40 7.43 3i86B1 ALA 148 HA 0.02 0.26 0.06 -0.75 4.34 3.93 3i86B1 ALA 148 HB3 0.03 -0.02 -0.01 -0.04 1.41 1.37 3i86B1 ASN 149 H 0.02 0.25 -0.43 -0.55 8.53 7.83 3i86B1 ASN 149 HA 0.00 0.19 0.75 -0.75 4.76 4.95 3i86B1 ASN 149 HB2 0.02 0.06 0.04 -0.04 2.88 2.95 3i86B1 ASN 149 HB3 0.01 -0.01 0.12 -0.04 2.79 2.87 3i86B1 ASN 149 HD21 0.01 -0.01 -0.10 -0.04 7.03 6.90 3i86B1 ASN 149 HD22 0.02 -0.04 -0.11 -0.04 7.74 7.57 3i86B1 ILE 150 H 0.00 0.41 -0.37 -0.55 8.25 7.74 3i86B1 ILE 150 HA -0.01 0.18 0.96 -0.75 4.18 4.55 3i86B1 ILE 150 HB -0.01 -0.10 0.07 -0.04 1.89 1.81 3i86B1 ILE 150 HG12 0.02 0.05 -0.11 -0.04 1.49 1.41 3i86B1 ILE 150 HG13 0.02 -0.17 -0.41 -0.04 1.21 0.61 3i86B1 ILE 150 HG23 -0.00 0.05 -0.36 -0.04 0.93 0.58 3i86B1 ILE 150 HD13 0.07 0.01 -0.01 -0.04 0.88 0.90 3i86B1 THR 151 H -0.04 0.19 0.01 -0.55 8.28 7.89 3i86B1 THR 151 HA -0.12 0.04 0.19 -0.75 4.39 3.74 3i86B1 THR 151 HB -0.07 0.02 0.14 -0.04 4.32 4.37 3i86B1 THR 151 HG23 -0.12 -0.02 -0.26 -0.04 1.22 0.78 3i86B1 GLY 152 H -0.23 0.60 0.07 -0.55 8.43 8.32 3i86B1 GLY 152 HA2 -0.25 0.07 0.55 -0.51 4.01 3.87 3i86B1 GLY 152 HA3 -0.12 0.36 0.21 -0.51 4.01 3.95 3i86B1 PHE 153 H 0.01 0.48 0.24 -0.55 8.34 8.52 3i86B1 PHE 153 HA -0.13 0.29 0.67 -0.75 4.62 4.70 3i86B1 PHE 153 HB2 -0.05 0.00 0.00 -0.04 3.15 3.06 3i86B1 PHE 153 HB3 -0.05 0.01 0.01 -0.04 3.06 2.98 3i86B1 PHE 153 HD2 -0.09 -0.01 -0.21 -0.04 7.28 6.93 3i86B1 PHE 153 HE2 -0.22 0.12 -0.11 -0.04 7.38 7.13 3i86B1 PHE 153 HZ -0.86 -0.01 -0.21 -0.04 7.32 6.20 3i86B1 ASP 154 H -0.07 0.50 0.31 -0.55 8.40 8.59 3i86B1 ASP 154 HA -0.26 0.20 0.76 -0.75 4.63 4.59 3i86B1 ASP 154 HB2 0.07 -0.08 0.26 -0.04 2.71 2.91 3i86B1 ASP 154 HB3 -0.35 0.08 0.22 -0.04 2.70 2.61 3i86B1 CYS 155 H 0.28 0.19 0.17 -0.55 8.50 8.59 3i86B1 CYS 155 HA 0.13 -0.00 0.35 -0.75 4.58 4.30 3i86B1 CYS 155 HB2 0.20 -0.01 0.28 -0.04 2.97 3.40 3i86B1 CYS 155 HB3 0.13 0.26 0.25 -0.04 2.97 3.56 3i86B1 SER 156 H 0.06 0.05 -0.03 -0.55 8.46 8.00 3i86B1 SER 156 HA 0.07 0.09 0.36 -0.75 4.49 4.26 3i86B1 SER 156 HB2 0.02 0.21 -0.20 -0.04 3.95 3.94 3i86B1 SER 156 HB3 0.08 -0.14 0.02 -0.04 3.93 3.85 3i86B1 GLY 157 H 0.01 -0.08 -0.30 -0.55 8.43 7.52 3i86B1 GLY 157 HA2 0.07 0.11 0.47 -0.51 4.01 4.15 3i86B1 GLY 157 HA3 0.13 0.17 0.40 -0.51 4.01 4.21 3i86B1 LEU 158 H 0.08 0.50 -0.09 -0.55 8.37 8.31 3i86B1 LEU 158 HA -0.57 0.09 0.33 -0.75 4.35 3.44 3i86B1 LEU 158 HB2 -0.16 -0.01 0.03 -0.04 1.64 1.46 3i86B1 LEU 158 HB3 -0.05 0.03 0.12 -0.04 1.64 1.71 3i86B1 LEU 158 HG -0.14 -0.01 -0.26 -0.04 1.64 1.19 3i86B1 LEU 158 HD13 -0.64 0.03 -0.04 -0.04 0.93 0.23 3i86B1 LEU 158 HD23 -0.08 -0.02 -0.22 -0.04 0.89 0.54 3i86B1 MET 159 H 0.04 0.41 -0.05 -0.55 8.47 8.32 3i86B1 MET 159 HA 0.09 -0.01 0.30 -0.75 4.52 4.16 3i86B1 MET 159 HB2 0.12 0.08 0.02 -0.04 2.15 2.32 3i86B1 MET 159 HB3 0.22 -0.01 -0.07 -0.04 2.03 2.13 3i86B1 MET 159 HG2 0.05 0.23 0.00 -0.04 2.63 2.87 3i86B1 MET 159 HG3 0.04 -0.06 -0.16 -0.04 2.56 2.34 3i86B1 MET 159 HE3 0.01 -0.01 -0.00 -0.04 2.10 2.05 3i86B1 ARG 160 H 0.12 0.42 -0.47 -0.55 8.46 7.98 3i86B1 ARG 160 HA 0.17 -0.04 0.34 -0.75 4.34 4.06 3i86B1 ARG 160 HB2 0.08 0.12 0.06 -0.04 1.90 2.12 3i86B1 ARG 160 HB3 0.12 0.13 0.10 -0.04 1.80 2.10 3i86B1 ARG 160 HG2 0.10 -0.06 -0.23 -0.04 1.67 1.44 3i86B1 ARG 160 HG3 0.07 -0.01 -0.00 -0.04 1.67 1.69 3i86B1 ARG 160 HD2 0.03 0.12 -0.21 -0.04 3.22 3.13 3i86B1 ARG 160 HD3 0.03 0.00 -0.09 -0.04 3.22 3.12 3i86B1 TYR 161 H 0.21 0.54 -0.13 -0.55 8.29 8.36 3i86B1 TYR 161 HA 0.08 0.01 0.43 -0.75 4.56 4.33 3i86B1 TYR 161 HB2 0.25 0.15 0.07 -0.04 3.06 3.48 3i86B1 TYR 161 HB3 -0.12 0.09 0.15 -0.04 2.98 3.06 3i86B1 TYR 161 HD2 -0.06 -0.01 -0.33 -0.04 7.15 6.71 3i86B1 TYR 161 HE2 -0.01 0.14 -0.34 -0.04 6.85 6.61 3i86B1 GLY 162 H 0.03 0.41 -0.32 -0.55 8.43 8.00 3i86B1 GLY 162 HA2 -0.41 0.07 0.32 -0.51 4.01 3.48 3i86B1 GLY 162 HA3 -0.18 -0.00 0.25 -0.51 4.01 3.57 3i86B1 PHE 163 H 0.11 0.47 -0.01 -0.55 8.34 8.36 3i86B1 PHE 163 HA -0.00 -0.05 0.39 -0.75 4.62 4.21 3i86B1 PHE 163 HB2 0.01 0.13 0.11 -0.04 3.15 3.36 3i86B1 PHE 163 HB3 0.01 0.03 -0.05 -0.04 3.06 3.01 3i86B1 PHE 163 HD2 0.03 0.13 0.00 -0.04 7.28 7.40 3i86B1 PHE 163 HE2 0.06 -0.05 -0.04 -0.04 7.38 7.31 3i86B1 PHE 163 HZ 0.07 0.08 0.05 -0.04 7.32 7.48 3i86B1 ALA 164 H 0.04 0.38 -0.38 -0.55 8.40 7.89 3i86B1 ALA 164 HA 0.05 0.06 0.39 -0.75 4.34 4.08 3i86B1 ALA 164 HB3 0.01 0.05 0.10 -0.04 1.41 1.53 3i86B1 GLY 165 H -0.11 0.45 -0.34 -0.55 8.43 7.89 3i86B1 GLY 165 HA2 -0.01 0.02 0.48 -0.51 4.01 4.00 3i86B1 GLY 165 HA3 0.05 0.08 0.31 -0.51 4.01 3.95 3i86B1 VAL 166 H 0.00 0.36 -0.35 -0.55 8.24 7.71 3i86B1 VAL 166 HA -0.17 0.21 0.92 -0.75 4.13 4.34 3i86B1 VAL 166 HB -0.05 -0.09 0.19 -0.04 2.12 2.13 3i86B1 VAL 166 HG13 -0.15 0.00 -0.05 -0.04 0.97 0.73 3i86B1 VAL 166 HG23 0.08 -0.01 0.01 -0.04 0.95 0.99 3i86B1 GLY 167 H -0.01 0.54 -0.35 -0.55 8.43 8.06 3i86B1 GLY 167 HA2 -0.00 0.04 0.28 -0.51 4.01 3.82 3i86B1 GLY 167 HA3 -0.01 0.01 0.34 -0.51 4.01 3.84 3i86B1 VAL 168 H 0.07 0.36 -0.29 -0.55 8.24 7.83 3i86B1 VAL 168 HA 0.03 0.10 0.80 -0.75 4.13 4.31 3i86B1 VAL 168 HB 0.20 0.01 0.01 -0.04 2.12 2.30 3i86B1 VAL 168 HG13 -0.05 -0.01 -0.22 -0.04 0.97 0.65 3i86B1 VAL 168 HG23 0.08 0.02 -0.12 -0.04 0.95 0.89 3i86B1 LEU 169 H 0.01 0.19 0.11 -0.55 8.37 8.14 3i86B1 LEU 169 HA 0.04 0.15 0.76 -0.75 4.35 4.55 3i86B1 LEU 169 HB2 0.02 0.01 -0.00 -0.04 1.64 1.63 3i86B1 LEU 169 HB3 0.01 -0.03 0.10 -0.04 1.64 1.68 3i86B1 LEU 169 HG 0.02 0.01 -0.18 -0.04 1.64 1.45 3i86B1 LEU 169 HD13 0.04 -0.00 0.01 -0.04 0.93 0.94 3i86B1 LEU 169 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.81 3i86B1 ILE 170 H 0.03 0.22 0.09 -0.55 8.25 8.03 3i86B1 ILE 170 HA -0.02 0.20 0.81 -0.75 4.18 4.41 3i86B1 ILE 170 HB -0.04 -0.01 0.06 -0.04 1.89 1.86 3i86B1 ILE 170 HG12 0.05 -0.02 -0.03 -0.04 1.49 1.45 3i86B1 ILE 170 HG13 0.05 0.22 -0.31 -0.04 1.21 1.13 3i86B1 ILE 170 HG23 -0.26 0.01 -0.23 -0.04 0.93 0.41 3i86B1 ILE 170 HD13 0.01 -0.04 -0.21 -0.04 0.88 0.60 3i86B1 PRO 171 HA 0.07 0.08 0.26 -0.51 4.44 4.34 3i86B1 PRO 171 HB2 0.12 -0.03 -0.18 -0.04 2.28 2.15 3i86B1 PRO 171 HB3 0.11 -0.03 0.05 -0.04 2.02 2.11 3i86B1 PRO 171 HG2 0.06 0.18 -0.32 -0.04 2.03 1.91 3i86B1 PRO 171 HG3 0.04 0.07 -0.03 -0.04 2.03 2.07 3i86B1 PRO 171 HD2 0.04 0.07 0.04 -0.04 3.68 3.79 3i86B1 PRO 171 HD3 0.00 0.21 0.15 -0.04 3.65 3.97 3i86B1 ARG 172 H 0.15 0.08 0.12 -0.55 8.46 8.25 3i86B1 ARG 172 HA -0.05 0.24 0.42 -0.75 4.34 4.20 3i86B1 ARG 172 HB2 0.01 0.05 0.05 -0.04 1.90 1.97 3i86B1 ARG 172 HB3 0.09 -0.06 0.05 -0.04 1.80 1.83 3i86B1 ARG 172 HG2 -0.29 0.01 -0.04 -0.04 1.67 1.32 3i86B1 ARG 172 HG3 -0.81 -0.09 -0.14 -0.04 1.67 0.59 3i86B1 ARG 172 HD2 -0.13 0.05 0.01 -0.04 3.22 3.11 3i86B1 ARG 172 HD3 -0.09 0.03 -0.03 -0.04 3.22 3.09 3i86B1 PHE 173 H 0.31 0.05 -0.08 -0.55 8.34 8.07 3i86B1 PHE 173 HA 0.04 0.18 0.81 -0.75 4.62 4.90 3i86B1 PHE 173 HB2 0.04 -0.02 0.05 -0.04 3.15 3.18 3i86B1 PHE 173 HB3 0.04 -0.00 0.01 -0.04 3.06 3.07 3i86B1 PHE 173 HD2 0.00 -0.06 -0.00 -0.04 7.28 7.18 3i86B1 PHE 173 HE2 -0.05 0.03 -0.03 -0.04 7.38 7.29 3i86B1 PHE 173 HZ -0.05 0.04 -0.03 -0.04 7.32 7.23 3i86B1 SER 174 H 0.19 0.17 0.11 -0.55 8.46 8.38 3i86B1 SER 174 HA 0.30 0.06 0.25 -0.75 4.49 4.35 3i86B1 SER 174 HB2 0.32 0.13 -0.16 -0.04 3.95 4.21 3i86B1 SER 174 HB3 0.18 -0.15 -0.02 -0.04 3.93 3.91 3i86B1 GLY 175 H 0.21 0.04 -0.17 -0.55 8.43 7.96 3i86B1 GLY 175 HA2 0.08 0.39 0.34 -0.51 4.01 4.32 3i86B1 GLY 175 HA3 0.10 -0.02 0.15 -0.51 4.01 3.73 3i86B1 ASP 176 H 0.20 0.11 -0.48 -0.55 8.40 7.68 3i86B1 ASP 176 HA 0.09 0.15 0.66 -0.75 4.63 4.77 3i86B1 ASP 176 HB2 0.18 -0.01 0.08 -0.04 2.71 2.92 3i86B1 ASP 176 HB3 0.09 0.02 0.01 -0.04 2.70 2.78 3i86B1 GLN 177 H 0.22 0.43 -0.07 -0.55 8.47 8.51 3i86B1 GLN 177 HA 0.10 0.06 0.37 -0.75 4.36 4.14 3i86B1 GLN 177 HB2 0.40 0.05 -0.03 -0.04 2.15 2.53 3i86B1 GLN 177 HB3 0.23 -0.02 -0.04 -0.04 2.02 2.15 3i86B1 GLN 177 HG2 0.10 0.03 -0.18 -0.04 2.40 2.31 3i86B1 GLN 177 HG3 0.16 0.02 -0.34 -0.04 2.39 2.19 3i86B1 GLN 177 HE21 0.08 0.16 -0.03 -0.04 6.97 7.13 3i86B1 GLN 177 HE22 0.07 0.64 -0.19 -0.04 7.69 8.17 3i86B1 TYR 178 H 0.18 0.37 -0.46 -0.55 8.29 7.83 3i86B1 TYR 178 HA -1.00 -0.02 0.30 -0.75 4.56 3.09 3i86B1 TYR 178 HB2 -0.62 0.04 0.01 -0.04 3.06 2.45 3i86B1 TYR 178 HB3 -0.19 0.31 0.00 -0.04 2.98 3.06 3i86B1 TYR 178 HD2 -0.84 0.05 -0.08 -0.04 7.15 6.24 3i86B1 TYR 178 HE2 -0.15 0.06 -0.08 -0.04 6.85 6.63 3i86B1 ASN 179 H 0.00 0.34 -0.61 -0.55 8.53 7.71 3i86B1 ASN 179 HA -0.35 0.19 0.73 -0.75 4.76 4.58 3i86B1 ASN 179 HB2 -0.03 0.06 0.07 -0.04 2.88 2.94 3i86B1 ASN 179 HB3 -0.11 -0.04 0.16 -0.04 2.79 2.77 3i86B1 ASN 179 HD21 0.12 -0.06 -0.00 -0.04 7.03 7.05 3i86B1 ASN 179 HD22 0.05 -0.01 0.03 -0.04 7.74 7.76 3i86B1 ALA 180 H -0.06 0.34 -0.41 -0.55 8.40 7.72 3i86B1 ALA 180 HA -0.08 0.15 0.71 -0.75 4.34 4.36 3i86B1 ALA 180 HB3 -0.04 0.00 0.11 -0.04 1.41 1.45 3i86B1 GLY 181 H -0.20 0.20 -0.41 -0.55 8.43 7.47 3i86B1 GLY 181 HA2 -0.12 0.12 0.40 -0.51 4.01 3.90 3i86B1 GLY 181 HA3 -0.10 0.12 0.20 -0.51 4.01 3.72 3i86B1 ARG 182 H -0.11 0.34 0.18 -0.55 8.46 8.32 3i86B1 ARG 182 HA -0.24 0.09 0.63 -0.75 4.34 4.05 3i86B1 ARG 182 HB2 -0.10 0.01 0.09 -0.04 1.90 1.85 3i86B1 ARG 182 HB3 -0.08 -0.05 0.07 -0.04 1.80 1.70 3i86B1 ARG 182 HG2 -0.10 0.14 -0.16 -0.04 1.67 1.52 3i86B1 ARG 182 HG3 -0.14 -0.03 0.07 -0.04 1.67 1.53 3i86B1 ARG 182 HD2 -0.07 -0.01 -0.00 -0.04 3.22 3.10 3i86B1 ARG 182 HD3 -0.08 -0.02 0.00 -0.04 3.22 3.09 3i86B1 HIS 183 H -0.37 0.11 0.20 -0.55 8.41 7.80 3i86B1 HIS 183 HA -0.19 0.37 0.84 -0.75 4.63 4.90 3i86B1 HIS 183 HB2 -0.69 -0.06 0.15 -0.04 3.26 2.62 3i86B1 HIS 183 HB3 -1.13 -0.06 -0.02 -0.04 3.20 1.95 3i86B1 HIS 183 HD2 -0.38 0.10 -0.12 -0.04 6.97 6.53 3i86B1 HIS 183 HE1 -0.41 -0.06 -0.04 -0.04 7.75 7.20 3i86B1 ILE 184 H 0.14 0.77 0.27 -0.55 8.25 8.89 3i86B1 ILE 184 HA 0.05 0.20 0.79 -0.75 4.18 4.47 3i86B1 ILE 184 HB 0.11 -0.14 -0.06 -0.04 1.89 1.76 3i86B1 ILE 184 HG12 0.04 0.15 -0.26 -0.04 1.49 1.37 3i86B1 ILE 184 HG13 0.04 -0.03 -0.17 -0.04 1.21 1.00 3i86B1 ILE 184 HG23 0.06 0.04 -0.29 -0.04 0.93 0.71 3i86B1 ILE 184 HD13 -0.01 0.04 -0.24 -0.04 0.88 0.62 3i86B1 PRO 185 HA 0.24 0.12 0.57 -0.51 4.44 4.86 3i86B1 PRO 185 HB2 0.08 -0.08 0.03 -0.04 2.28 2.26 3i86B1 PRO 185 HB3 0.11 0.04 0.08 -0.04 2.02 2.21 3i86B1 PRO 185 HG2 0.09 0.06 0.06 -0.04 2.03 2.20 3i86B1 PRO 185 HG3 0.23 0.07 0.05 -0.04 2.03 2.33 3i86B1 PRO 185 HD2 0.07 0.11 0.21 -0.04 3.68 4.04 3i86B1 PRO 185 HD3 0.08 0.32 0.09 -0.04 3.65 4.11 3i86B1 GLN 186 H 0.01 0.35 0.27 -0.55 8.47 8.54 3i86B1 GLN 186 HA -0.01 0.06 0.36 -0.75 4.36 4.02 3i86B1 GLN 186 HB2 -0.05 0.05 0.22 -0.04 2.15 2.33 3i86B1 GLN 186 HB3 -0.03 -0.01 -0.02 -0.04 2.02 1.92 3i86B1 GLN 186 HG2 -0.06 -0.02 0.00 -0.04 2.40 2.29 3i86B1 GLN 186 HG3 -0.07 -0.05 0.05 -0.04 2.39 2.28 3i86B1 GLN 186 HE21 -0.10 0.22 -0.03 -0.04 6.97 7.02 3i86B1 GLN 186 HE22 -0.07 -0.10 -0.01 -0.04 7.69 7.47 3i86B1 ASP 187 H 0.01 0.05 -0.32 -0.55 8.40 7.60 3i86B1 ASP 187 HA 0.01 0.13 0.52 -0.75 4.63 4.53 3i86B1 ASP 187 HB2 0.02 0.03 0.14 -0.04 2.71 2.85 3i86B1 ASP 187 HB3 0.01 -0.02 0.06 -0.04 2.70 2.70 3i86B1 GLN 188 H 0.04 0.78 -0.28 -0.55 8.47 8.47 3i86B1 GLN 188 HA 0.04 0.19 0.84 -0.75 4.36 4.68 3i86B1 GLN 188 HB2 0.05 0.03 0.03 -0.04 2.15 2.22 3i86B1 GLN 188 HB3 0.03 -0.02 0.11 -0.04 2.02 2.10 3i86B1 GLN 188 HG2 0.02 0.02 0.02 -0.04 2.40 2.42 3i86B1 GLN 188 HG3 0.03 -0.07 -0.23 -0.04 2.39 2.08 3i86B1 GLN 188 HE21 0.03 -0.00 0.00 -0.04 6.97 6.96 3i86B1 GLN 188 HE22 0.03 -0.04 -0.05 -0.04 7.69 7.60 3i86B1 ALA 189 H 0.03 0.37 -0.22 -0.55 8.40 8.03 3i86B1 ALA 189 HA 0.08 -0.05 0.32 -0.75 4.34 3.94 3i86B1 ALA 189 HB3 -0.15 -0.02 0.05 -0.04 1.41 1.26 3i86B1 ARG 190 H 0.28 0.20 0.16 -0.55 8.46 8.55 3i86B1 ARG 190 HA 0.17 0.05 0.77 -0.75 4.34 4.58 3i86B1 ARG 190 HB2 0.07 0.23 -0.21 -0.04 1.90 1.95 3i86B1 ARG 190 HB3 0.07 -0.06 0.03 -0.04 1.80 1.80 3i86B1 ARG 190 HG2 0.09 0.01 -0.01 -0.04 1.67 1.72 3i86B1 ARG 190 HG3 0.04 -0.02 0.01 -0.04 1.67 1.67 3i86B1 ARG 190 HD2 -0.10 -0.03 -0.05 -0.04 3.22 3.00 3i86B1 ARG 190 HD3 -0.09 0.08 -0.06 -0.04 3.22 3.11 3i86B1 ARG 191 H -0.03 0.11 0.06 -0.55 8.46 8.05 3i86B1 ARG 191 HA -0.23 0.09 0.20 -0.75 4.34 3.65 3i86B1 ARG 191 HB2 -0.18 0.05 -0.28 -0.04 1.90 1.45 3i86B1 ARG 191 HB3 -0.00 -0.05 0.07 -0.04 1.80 1.78 3i86B1 ARG 191 HG2 0.02 -0.03 -0.31 -0.04 1.67 1.31 3i86B1 ARG 191 HG3 -0.07 0.04 -0.06 -0.04 1.67 1.54 3i86B1 ARG 191 HD2 -0.07 0.14 -0.00 -0.04 3.22 3.25 3i86B1 ARG 191 HD3 -0.01 -0.07 -0.04 -0.04 3.22 3.06 3i86B1 GLY 192 H 0.06 0.75 0.32 -0.55 8.43 9.01 3i86B1 GLY 192 HA2 0.10 -0.03 0.39 -0.51 4.01 3.95 3i86B1 GLY 192 HA3 0.19 0.14 0.84 -0.51 4.01 4.67 3i86B1 ASP 193 H 0.19 0.55 -0.08 -0.55 8.40 8.51 3i86B1 ASP 193 HA 0.18 0.08 0.65 -0.75 4.63 4.79 3i86B1 ASP 193 HB2 0.24 -0.08 0.09 -0.04 2.71 2.92 3i86B1 ASP 193 HB3 0.17 -0.01 -0.03 -0.04 2.70 2.79 3i86B1 LEU 194 H 0.21 0.64 0.42 -0.55 8.37 9.09 3i86B1 LEU 194 HA 0.08 0.22 1.01 -0.75 4.35 4.90 3i86B1 LEU 194 HB2 0.35 -0.03 0.19 -0.04 1.64 2.10 3i86B1 LEU 194 HB3 -0.22 -0.02 0.03 -0.04 1.64 1.40 3i86B1 LEU 194 HG 0.21 0.03 0.10 -0.04 1.64 1.95 3i86B1 LEU 194 HD13 0.16 0.00 -0.08 -0.04 0.93 0.96 3i86B1 LEU 194 HD23 0.22 -0.00 -0.08 -0.04 0.89 0.98 3i86B1 ILE 195 H -0.05 0.66 0.36 -0.55 8.25 8.67 3i86B1 ILE 195 HA 0.04 0.18 0.95 -0.75 4.18 4.60 3i86B1 ILE 195 HB 0.02 -0.10 0.00 -0.04 1.89 1.78 3i86B1 ILE 195 HG12 -0.10 0.06 -0.08 -0.04 1.49 1.33 3i86B1 ILE 195 HG13 0.05 -0.02 -0.20 -0.04 1.21 1.00 3i86B1 ILE 195 HG23 -0.22 0.01 -0.22 -0.04 0.93 0.46 3i86B1 ILE 195 HD13 -0.01 -0.02 -0.15 -0.04 0.88 0.67 3i86B1 PHE 196 H 0.07 0.27 0.23 -0.55 8.34 8.36 3i86B1 PHE 196 HA 0.02 0.27 1.18 -0.75 4.62 5.33 3i86B1 PHE 196 HB2 -0.10 0.05 0.11 -0.04 3.15 3.17 3i86B1 PHE 196 HB3 -0.16 -0.03 0.09 -0.04 3.06 2.91 3i86B1 PHE 196 HD2 0.12 0.09 -0.05 -0.04 7.28 7.40 3i86B1 PHE 196 HE2 0.18 0.05 -0.08 -0.04 7.38 7.49 3i86B1 PHE 196 HZ 0.17 0.04 -0.49 -0.04 7.32 7.00 3i86B1 TYR 197 H 0.25 0.64 0.35 -0.55 8.29 8.98 3i86B1 TYR 197 HA 0.06 0.30 0.81 -0.75 4.56 4.97 3i86B1 TYR 197 HB2 0.19 -0.16 0.02 -0.04 3.06 3.08 3i86B1 TYR 197 HB3 0.11 0.04 -0.04 -0.04 2.98 3.05 3i86B1 TYR 197 HD2 0.09 -0.01 -0.42 -0.04 7.15 6.77 3i86B1 TYR 197 HE2 0.02 0.04 -0.33 -0.04 6.85 6.53 3i86B1 GLY 198 H 0.10 0.72 0.21 -0.55 8.43 8.90 3i86B1 GLY 198 HA2 0.02 0.10 0.40 -0.51 4.01 4.01 3i86B1 GLY 198 HA3 0.02 -0.01 0.60 -0.51 4.01 4.11 3i86B1 PRO 199 HA -0.07 0.05 0.46 -0.51 4.44 4.36 3i86B1 PRO 199 HB2 -0.02 0.07 0.02 -0.04 2.28 2.31 3i86B1 PRO 199 HB3 -0.02 0.06 0.12 -0.04 2.02 2.13 3i86B1 PRO 199 HG2 -0.01 0.02 0.13 -0.04 2.03 2.13 3i86B1 PRO 199 HG3 -0.01 0.08 0.09 -0.04 2.03 2.16 3i86B1 PRO 199 HD2 -0.00 0.08 0.22 -0.04 3.68 3.94 3i86B1 PRO 199 HD3 -0.01 0.16 0.16 -0.04 3.65 3.92 3i86B1 GLY 200 H -0.19 0.15 0.23 -0.55 8.43 8.08 3i86B1 GLY 200 HA2 -0.30 0.05 0.33 -0.51 4.01 3.58 3i86B1 GLY 200 HA3 -0.08 0.08 0.46 -0.51 4.01 3.96 3i86B1 GLY 201 H -0.33 0.44 -0.26 -0.55 8.43 7.74 3i86B1 GLY 201 HA2 -0.00 0.08 0.11 -0.51 4.01 3.69 3i86B1 GLY 201 HA3 -0.20 0.05 0.31 -0.51 4.01 3.66 3i86B1 SER 202 H -0.02 0.20 -0.54 -0.55 8.46 7.56 3i86B1 SER 202 HA 0.10 -0.05 0.37 -0.75 4.49 4.15 3i86B1 SER 202 HB2 0.05 -0.06 0.09 -0.04 3.95 3.99 3i86B1 SER 202 HB3 0.02 0.11 -0.00 -0.04 3.93 4.01 3i86B1 GLN 203 H 0.05 0.48 -0.12 -0.55 8.47 8.33 3i86B1 GLN 203 HA -0.05 0.19 0.95 -0.75 4.36 4.70 3i86B1 GLN 203 HB2 -0.07 -0.06 -0.07 -0.04 2.15 1.90 3i86B1 GLN 203 HB3 -0.14 -0.02 -0.21 -0.04 2.02 1.61 3i86B1 GLN 203 HG2 -1.00 -0.00 -0.20 -0.04 2.40 1.16 3i86B1 GLN 203 HG3 -0.19 -0.00 0.00 -0.04 2.39 2.16 3i86B1 GLN 203 HE21 0.02 0.01 -0.04 -0.04 6.97 6.91 3i86B1 GLN 203 HE22 -0.06 -0.01 -0.03 -0.04 7.69 7.55 3i86B1 HIS 204 H 0.14 0.36 0.18 -0.55 8.41 8.55 3i86B1 HIS 204 HA 0.13 0.09 0.77 -0.75 4.63 4.86 3i86B1 HIS 204 HB2 0.25 -0.02 -0.11 -0.04 3.26 3.34 3i86B1 HIS 204 HB3 0.09 0.01 0.02 -0.04 3.20 3.28 3i86B1 HIS 204 HD2 0.07 -0.04 0.07 -0.04 6.97 7.02 3i86B1 HIS 204 HE1 -0.08 0.01 -0.08 -0.04 7.75 7.55 3i86B1 VAL 205 H 0.16 0.18 0.20 -0.55 8.24 8.24 3i86B1 VAL 205 HA -0.31 0.35 0.81 -0.75 4.13 4.23 3i86B1 VAL 205 HB -0.09 0.02 -0.04 -0.04 2.12 1.96 3i86B1 VAL 205 HG13 0.05 -0.03 -0.20 -0.04 0.97 0.75 3i86B1 VAL 205 HG23 -0.67 0.03 -0.11 -0.04 0.95 0.16 3i86B1 THR 206 H -0.16 0.67 0.36 -0.55 8.28 8.60 3i86B1 THR 206 HA 0.02 0.17 0.83 -0.75 4.39 4.66 3i86B1 THR 206 HB 0.06 0.11 -0.08 -0.04 4.32 4.36 3i86B1 THR 206 HG23 0.10 -0.02 -0.34 -0.04 1.22 0.93 3i86B1 MET 207 H 0.04 0.71 0.34 -0.55 8.47 9.01 3i86B1 MET 207 HA 0.09 0.23 0.95 -0.75 4.52 5.04 3i86B1 MET 207 HB2 0.04 0.02 0.03 -0.04 2.15 2.20 3i86B1 MET 207 HB3 0.02 0.02 0.22 -0.04 2.03 2.24 3i86B1 MET 207 HG2 -0.03 -0.01 -0.06 -0.04 2.63 2.50 3i86B1 MET 207 HG3 0.02 -0.04 -0.36 -0.04 2.56 2.14 3i86B1 MET 207 HE3 -0.07 -0.02 -0.03 -0.04 2.10 1.94 3i86B1 TYR 208 H 0.21 0.76 0.30 -0.55 8.29 9.00 3i86B1 TYR 208 HA 0.04 0.11 0.70 -0.75 4.56 4.65 3i86B1 TYR 208 HB2 0.05 0.00 0.01 -0.04 3.06 3.09 3i86B1 TYR 208 HB3 0.06 0.09 0.13 -0.04 2.98 3.22 3i86B1 TYR 208 HD2 0.05 0.19 -0.17 -0.04 7.15 7.18 3i86B1 TYR 208 HE2 0.04 0.06 -0.33 -0.04 6.85 6.58 3i86B1 LEU 209 H -0.09 0.68 0.22 -0.55 8.37 8.63 3i86B1 LEU 209 HA -0.14 0.11 0.62 -0.75 4.35 4.19 3i86B1 LEU 209 HB2 -0.07 0.01 -0.20 -0.04 1.64 1.33 3i86B1 LEU 209 HB3 -0.08 0.01 0.05 -0.04 1.64 1.58 3i86B1 LEU 209 HG -0.00 0.06 -0.18 -0.04 1.64 1.47 3i86B1 LEU 209 HD13 -0.01 -0.02 -0.19 -0.04 0.93 0.66 3i86B1 LEU 209 HD23 -0.04 0.01 -0.13 -0.04 0.89 0.69 3i86B1 GLY 210 H -1.78 0.02 -0.23 -0.55 8.43 5.88 3i86B1 GLY 210 HA2 -0.78 -0.01 0.29 -0.51 4.01 3.00 3i86B1 GLY 210 HA3 -0.31 0.17 0.63 -0.51 4.01 3.99 3i86B1 ASN 211 H 0.02 0.15 0.11 -0.55 8.53 8.27 3i86B1 ASN 211 HA 0.05 0.04 0.33 -0.75 4.76 4.43 3i86B1 ASN 211 HB2 -0.01 -0.01 -0.10 -0.04 2.88 2.71 3i86B1 ASN 211 HB3 -0.02 0.22 -0.03 -0.04 2.79 2.91 3i86B1 ASN 211 HD21 0.01 -0.01 0.02 -0.04 7.03 7.01 3i86B1 ASN 211 HD22 -0.00 0.04 0.01 -0.04 7.74 7.75 3i86B1 GLY 212 H 0.26 0.03 -0.15 -0.55 8.43 8.02 3i86B1 GLY 212 HA2 0.19 -0.00 0.27 -0.51 4.01 3.96 3i86B1 GLY 212 HA3 0.10 0.09 0.30 -0.51 4.01 3.99 3i86B1 GLN 213 H 0.10 0.22 -0.61 -0.55 8.47 7.63 3i86B1 GLN 213 HA 0.08 0.31 0.93 -0.75 4.36 4.92 3i86B1 GLN 213 HB2 -0.01 0.04 -0.11 -0.04 2.15 2.03 3i86B1 GLN 213 HB3 0.02 -0.06 0.00 -0.04 2.02 1.94 3i86B1 GLN 213 HG2 0.03 0.21 -0.22 -0.04 2.40 2.38 3i86B1 GLN 213 HG3 -0.00 -0.00 -0.07 -0.04 2.39 2.27 3i86B1 GLN 213 HE21 0.01 -0.02 -0.10 -0.04 6.97 6.82 3i86B1 GLN 213 HE22 0.00 -0.00 -0.07 -0.04 7.69 7.58 3i86B1 MET 214 H 0.05 0.34 0.26 -0.55 8.47 8.58 3i86B1 MET 214 HA 0.14 0.17 0.75 -0.75 4.52 4.83 3i86B1 MET 214 HB2 0.15 -0.04 -0.47 -0.04 2.15 1.75 3i86B1 MET 214 HB3 0.07 0.19 -0.13 -0.04 2.03 2.12 3i86B1 MET 214 HG2 0.06 -0.04 -0.37 -0.04 2.63 2.24 3i86B1 MET 214 HG3 0.12 -0.03 -0.24 -0.04 2.56 2.37 3i86B1 MET 214 HE3 -0.01 0.04 -0.19 -0.04 2.10 1.90 3i86B1 LEU 215 H 0.05 0.69 0.36 -0.55 8.37 8.92 3i86B1 LEU 215 HA 0.01 0.28 1.17 -0.75 4.35 5.05 3i86B1 LEU 215 HB2 -0.01 0.01 0.02 -0.04 1.64 1.62 3i86B1 LEU 215 HB3 0.00 -0.07 0.21 -0.04 1.64 1.74 3i86B1 LEU 215 HG -0.02 -0.06 -0.26 -0.04 1.64 1.26 3i86B1 LEU 215 HD13 -0.02 0.10 -0.07 -0.04 0.93 0.90 3i86B1 LEU 215 HD23 -0.04 -0.01 -0.12 -0.04 0.89 0.68 3i86B1 GLU 216 H 0.00 0.76 0.34 -0.55 8.60 9.15 3i86B1 GLU 216 HA 0.02 0.15 1.01 -0.75 4.29 4.71 3i86B1 GLU 216 HB2 -0.01 -0.10 -0.07 -0.04 2.09 1.87 3i86B1 GLU 216 HB3 0.00 0.02 -0.37 -0.04 1.99 1.60 3i86B1 GLU 216 HG2 -0.02 0.14 -0.14 -0.04 2.34 2.28 3i86B1 GLU 216 HG3 -0.03 -0.07 -0.41 -0.04 2.34 1.79 3i86B1 ALA 217 H 0.06 0.12 0.13 -0.55 8.40 8.17 3i86B1 ALA 217 HA 0.09 0.18 0.57 -0.75 4.34 4.43 3i86B1 ALA 217 HB3 0.19 0.01 -0.21 -0.04 1.41 1.36 3i86B1 SER 218 H 0.03 0.02 -0.18 -0.55 8.46 7.78 3i86B1 SER 218 HA -0.05 0.25 0.36 -0.75 4.49 4.30 3i86B1 SER 218 HB2 -0.40 0.01 -0.28 -0.04 3.95 3.25 3i86B1 SER 218 HB3 -0.33 -0.04 0.10 -0.04 3.93 3.62 3i86B1 GLY 219 H -0.13 0.11 0.03 -0.55 8.43 7.89 3i86B1 GLY 219 HA2 -0.04 0.14 0.06 -0.51 4.01 3.66 3i86B1 GLY 219 HA3 -0.02 0.17 -0.23 -0.51 4.01 3.42 3i86B1 SER 220 H -0.09 0.01 -0.04 -0.55 8.46 7.80 3i86B1 SER 220 HA -0.07 -0.07 0.37 -0.75 4.49 3.97 3i86B1 SER 220 HB2 -0.04 0.07 -0.04 -0.04 3.95 3.89 3i86B1 SER 220 HB3 -0.07 -0.01 0.06 -0.04 3.93 3.87 3i86B1 ALA 221 H -0.00 0.17 -0.02 -0.55 8.40 8.00 3i86B1 ALA 221 HA -0.04 -0.04 0.42 -0.75 4.34 3.92 3i86B1 ALA 221 HB3 -0.03 0.02 0.09 -0.04 1.41 1.45 3i86B1 GLY 222 H 0.05 0.28 0.14 -0.55 8.43 8.36 3i86B1 GLY 222 HA2 -0.00 0.11 0.38 -0.51 4.01 3.99 3i86B1 GLY 222 HA3 0.01 0.00 0.24 -0.51 4.01 3.75 3i86B1 LYS 223 H 0.03 0.83 0.16 -0.55 8.42 8.89 3i86B1 LYS 223 HA 0.10 0.12 0.80 -0.75 4.32 4.59 3i86B1 LYS 223 HB2 0.03 -0.01 -0.12 -0.04 1.87 1.73 3i86B1 LYS 223 HB3 0.04 0.12 -0.29 -0.04 1.79 1.62 3i86B1 LYS 223 HG2 0.05 0.08 -0.27 -0.04 1.46 1.28 3i86B1 LYS 223 HG3 0.03 -0.24 -0.54 -0.04 1.46 0.67 3i86B1 LYS 223 HD2 0.02 -0.01 -0.05 -0.04 1.69 1.60 3i86B1 LYS 223 HD3 0.03 0.20 -0.03 -0.04 1.68 1.84 3i86B1 LYS 223 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.91 3i86B1 LYS 223 HE3 0.02 -0.10 -0.14 -0.04 2.99 2.73 3i86B1 VAL 224 H 0.08 0.57 0.20 -0.55 8.24 8.55 3i86B1 VAL 224 HA 0.04 0.16 0.68 -0.75 4.13 4.25 3i86B1 VAL 224 HB 0.02 -0.08 0.24 -0.04 2.12 2.25 3i86B1 VAL 224 HG13 -0.03 -0.01 -0.23 -0.04 0.97 0.66 3i86B1 VAL 224 HG23 0.05 0.03 0.07 -0.04 0.95 1.06 3i86B1 THR 225 H 0.01 0.49 0.43 -0.55 8.28 8.66 3i86B1 THR 225 HA -0.00 0.08 0.50 -0.75 4.39 4.22 3i86B1 THR 225 HB 0.00 0.17 -0.17 -0.04 4.32 4.28 3i86B1 THR 225 HG23 -0.01 -0.02 -0.27 -0.04 1.22 0.87 3i86B1 VAL 226 H -0.00 0.22 0.22 -0.55 8.24 8.13 3i86B1 VAL 226 HA 0.00 0.26 1.10 -0.75 4.13 4.74 3i86B1 VAL 226 HB -0.00 -0.02 0.14 -0.04 2.12 2.20 3i86B1 VAL 226 HG13 0.00 -0.01 -0.11 -0.04 0.97 0.81 3i86B1 VAL 226 HG23 -0.01 -0.00 -0.06 -0.04 0.95 0.83 3i86B1 SER 227 H 0.02 0.64 0.37 -0.55 8.46 8.94 3i86B1 SER 227 HA 0.00 0.19 0.88 -0.75 4.49 4.81 3i86B1 SER 227 HB2 -0.00 -0.06 -0.13 -0.04 3.95 3.71 3i86B1 SER 227 HB3 -0.02 0.08 0.03 -0.04 3.93 3.99 3i86B1 PRO 228 HA 0.05 0.30 0.78 -0.51 4.44 5.06 3i86B1 PRO 228 HB2 0.02 -0.01 -0.01 -0.04 2.28 2.24 3i86B1 PRO 228 HB3 0.03 0.05 0.12 -0.04 2.02 2.17 3i86B1 PRO 228 HG2 0.01 0.01 0.07 -0.04 2.03 2.08 3i86B1 PRO 228 HG3 0.01 0.05 0.06 -0.04 2.03 2.12 3i86B1 PRO 228 HD2 -0.00 0.06 0.21 -0.04 3.68 3.91 3i86B1 PRO 228 HD3 0.01 0.15 0.17 -0.04 3.65 3.94 3i86B1 VAL 229 H 0.08 0.58 0.19 -0.55 8.24 8.54 3i86B1 VAL 229 HA 0.10 -0.03 0.25 -0.75 4.13 3.69 3i86B1 VAL 229 HB 0.06 -0.03 0.02 -0.04 2.12 2.13 3i86B1 VAL 229 HG13 0.03 -0.00 -0.23 -0.04 0.97 0.72 3i86B1 VAL 229 HG23 0.15 0.00 -0.37 -0.04 0.95 0.69 3i86B1 ARG 230 H 0.16 0.07 0.08 -0.55 8.46 8.21 3i86B1 ARG 230 HA 0.05 0.16 0.74 -0.75 4.34 4.53 3i86B1 ARG 230 HB2 -0.10 -0.02 -0.01 -0.04 1.90 1.72 3i86B1 ARG 230 HB3 -0.02 -0.03 0.00 -0.04 1.80 1.71 3i86B1 ARG 230 HG2 -0.02 0.04 -0.11 -0.04 1.67 1.54 3i86B1 ARG 230 HG3 -0.04 0.10 -0.05 -0.04 1.67 1.64 3i86B1 ARG 230 HD2 -0.10 -0.02 -0.02 -0.04 3.22 3.04 3i86B1 ARG 230 HD3 -0.09 0.00 -0.03 -0.04 3.22 3.06 3i86B1 LYS 231 H 0.06 0.10 0.13 -0.55 8.42 8.16 3i86B1 LYS 231 HA 0.09 0.20 0.69 -0.75 4.32 4.54 3i86B1 LYS 231 HB2 0.03 0.01 0.10 -0.04 1.87 1.97 3i86B1 LYS 231 HB3 0.03 -0.02 -0.00 -0.04 1.79 1.75 3i86B1 LYS 231 HG2 0.03 0.03 -0.04 -0.04 1.46 1.45 3i86B1 LYS 231 HG3 0.02 -0.00 -0.02 -0.04 1.46 1.41 3i86B1 LYS 231 HD2 0.01 -0.02 -0.07 -0.04 1.69 1.56 3i86B1 LYS 231 HD3 0.03 0.07 -0.28 -0.04 1.68 1.46 3i86B1 LYS 231 HE2 0.03 0.14 -0.24 -0.04 2.99 2.87 3i86B1 LYS 231 HE3 0.02 -0.02 -0.08 -0.04 2.99 2.87 3i86B1 PRO 232 HA 0.05 0.02 0.41 -0.51 4.44 4.42 3i86B1 PRO 232 HB2 0.04 0.03 0.03 -0.04 2.28 2.33 3i86B1 PRO 232 HB3 0.03 0.04 0.08 -0.04 2.02 2.12 3i86B1 PRO 232 HG2 0.01 0.06 0.07 -0.04 2.03 2.13 3i86B1 PRO 232 HG3 0.02 0.06 0.09 -0.04 2.03 2.16 3i86B1 PRO 232 HD2 0.04 0.10 0.08 -0.04 3.68 3.85 3i86B1 PRO 232 HD3 0.04 0.03 0.23 -0.04 3.65 3.91 3i86B1 GLY 233 H 0.06 0.16 0.22 -0.55 8.43 8.32 3i86B1 GLY 233 HA2 0.06 -0.01 0.33 -0.51 4.01 3.88 3i86B1 GLY 233 HA3 0.15 0.05 0.40 -0.51 4.01 4.10 3i86B1 MET 234 H 0.10 0.36 -0.28 -0.55 8.47 8.10 3i86B1 MET 234 HA -0.39 0.16 0.63 -0.75 4.52 4.17 3i86B1 MET 234 HB2 -0.04 0.08 0.05 -0.04 2.15 2.21 3i86B1 MET 234 HB3 -0.08 -0.06 0.07 -0.04 2.03 1.92 3i86B1 MET 234 HG2 -0.22 0.19 0.10 -0.04 2.63 2.66 3i86B1 MET 234 HG3 -0.64 -0.02 0.08 -0.04 2.56 1.93 3i86B1 MET 234 HE3 -0.05 -0.01 -0.06 -0.04 2.10 1.93 3i86B1 THR 235 H -0.18 0.43 0.17 -0.55 8.28 8.16 3i86B1 THR 235 HA -0.11 0.03 0.56 -0.75 4.39 4.11 3i86B1 THR 235 HB -0.14 -0.09 0.11 -0.04 4.32 4.16 3i86B1 THR 235 HG23 -0.32 -0.02 -0.08 -0.04 1.22 0.76 3i86B1 PRO 236 HA -0.22 0.07 0.47 -0.51 4.44 4.24 3i86B1 PRO 236 HB2 -0.88 0.02 -0.04 -0.04 2.28 1.34 3i86B1 PRO 236 HB3 -0.31 0.02 0.12 -0.04 2.02 1.81 3i86B1 PRO 236 HG2 -0.19 -0.00 0.10 -0.04 2.03 1.90 3i86B1 PRO 236 HG3 -0.17 0.04 0.09 -0.04 2.03 1.94 3i86B1 PRO 236 HD2 -0.11 0.02 0.27 -0.04 3.68 3.82 3i86B1 PRO 236 HD3 -0.12 0.15 0.18 -0.04 3.65 3.82 3i86B1 PHE 237 H 0.00 0.05 -0.21 -0.55 8.34 7.63 3i86B1 PHE 237 HA 0.00 0.20 0.96 -0.75 4.62 5.03 3i86B1 PHE 237 HB2 -0.25 -0.05 -0.01 -0.04 3.15 2.80 3i86B1 PHE 237 HB3 -0.07 0.15 0.01 -0.04 3.06 3.11 3i86B1 PHE 237 HD2 -0.14 0.02 -0.28 -0.04 7.28 6.84 3i86B1 PHE 237 HE2 -0.02 -0.01 -0.08 -0.04 7.38 7.23 3i86B1 PHE 237 HZ -0.01 -0.00 -0.05 -0.04 7.32 7.22 3i86B1 LEU 238 H 0.25 0.78 0.33 -0.55 8.37 9.18 3i86B1 LEU 238 HA 0.32 0.20 0.90 -0.75 4.35 5.01 3i86B1 LEU 238 HB2 0.13 0.05 0.06 -0.04 1.64 1.83 3i86B1 LEU 238 HB3 0.16 -0.03 0.02 -0.04 1.64 1.75 3i86B1 LEU 238 HG 0.09 0.13 -0.08 -0.04 1.64 1.74 3i86B1 LEU 238 HD13 0.01 0.01 -0.16 -0.04 0.93 0.75 3i86B1 LEU 238 HD23 -0.05 -0.02 -0.09 -0.04 0.89 0.69 3i86B1 THR 239 H 0.36 0.45 0.29 -0.55 8.28 8.82 3i86B1 THR 239 HA 0.12 0.35 0.95 -0.75 4.39 5.06 3i86B1 THR 239 HB 0.45 -0.10 0.04 -0.04 4.32 4.67 3i86B1 THR 239 HG23 -0.02 0.01 -0.39 -0.04 1.22 0.78 3i86B1 ARG 240 H 0.00 0.66 0.12 -0.55 8.46 8.69 3i86B1 ARG 240 HA 0.08 0.08 0.92 -0.75 4.34 4.67 3i86B1 ARG 240 HB2 0.02 0.01 -0.04 -0.04 1.90 1.85 3i86B1 ARG 240 HB3 -0.02 -0.04 0.10 -0.04 1.80 1.80 3i86B1 ARG 240 HG2 -0.01 -0.08 -0.43 -0.04 1.67 1.11 3i86B1 ARG 240 HG3 0.03 -0.03 -0.04 -0.04 1.67 1.59 3i86B1 ARG 240 HD2 -0.07 -0.05 -0.06 -0.04 3.22 3.00 3i86B1 ARG 240 HD3 -0.16 0.18 -0.00 -0.04 3.22 3.20 3i86B1 ILE 241 H 0.06 0.20 0.13 -0.55 8.25 8.09 3i86B1 ILE 241 HA -0.11 0.20 0.52 -0.75 4.18 4.04 3i86B1 ILE 241 HB -0.35 -0.01 0.07 -0.04 1.89 1.57 3i86B1 ILE 241 HG12 -0.10 -0.02 -0.09 -0.04 1.49 1.25 3i86B1 ILE 241 HG13 -0.70 0.00 -0.06 -0.04 1.21 0.42 3i86B1 ILE 241 HG23 -0.55 0.01 -0.09 -0.04 0.93 0.26 3i86B1 ILE 241 HD13 -0.13 0.03 -0.27 -0.04 0.88 0.47 3i86B1 ILE 242 H 0.12 0.11 -0.05 -0.55 8.25 7.88 3i86B1 ILE 242 HA 0.08 0.18 0.91 -0.75 4.18 4.60 3i86B1 ILE 242 HB 0.30 0.02 0.04 -0.04 1.89 2.21 3i86B1 ILE 242 HG12 0.14 0.13 -0.17 -0.04 1.49 1.55 3i86B1 ILE 242 HG13 0.31 -0.07 -0.34 -0.04 1.21 1.06 3i86B1 ILE 242 HG23 0.22 -0.02 -0.10 -0.04 0.93 0.99 3i86B1 ILE 242 HD13 0.28 0.01 -0.08 -0.04 0.88 1.05 3i86B1 GLU 243 H 0.06 0.14 0.11 -0.55 8.60 8.36 3i86B1 GLU 243 HA -0.05 0.13 0.06 -0.75 4.29 3.68 3i86B1 GLU 243 HB2 0.02 -0.05 0.17 -0.04 2.09 2.18 3i86B1 GLU 243 HB3 -0.01 0.08 -0.01 -0.04 1.99 2.00 3i86B1 GLU 243 HG2 -0.02 0.03 -0.02 -0.04 2.34 2.29 3i86B1 GLU 243 HG3 -0.02 0.08 0.00 -0.04 2.34 2.36 3i86B1 TYR 244 H 0.14 -0.13 0.07 -0.55 8.29 7.82 3i86B1 TYR 244 HA -0.00 0.11 0.24 -0.75 4.56 4.15 3i86B1 TYR 244 HB2 0.01 -0.07 0.09 -0.04 3.06 3.04 3i86B1 TYR 244 HB3 0.03 -0.13 -0.10 -0.04 2.98 2.74 3i86B1 TYR 244 HD2 0.03 -0.00 -0.20 -0.04 7.15 6.95 3i86B1 TYR 244 HE2 0.04 0.03 -0.02 -0.04 6.85 6.85