============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 14 0.900 -6.494 60.241 25.378 -99.200 -91.000 TYR 60 0.840 -5.234 37.235 41.087 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n86A1 ILE 119 HA 0.00 -0.08 0.18 -0.75 4.18 3.52 1n86A1 ILE 119 HB -0.00 0.05 0.06 -0.04 1.89 1.96 1n86A1 ILE 119 HG12 -0.00 0.06 0.02 -0.04 1.49 1.53 1n86A1 ILE 119 HG13 -0.00 -0.20 -0.13 -0.04 1.21 0.84 1n86A1 ILE 119 HG23 -0.00 0.01 0.10 -0.04 0.93 1.00 1n86A1 ILE 119 HD13 0.00 0.01 -0.09 -0.04 0.88 0.76 1n86A1 GLU 120 H 0.00 0.10 0.09 -0.55 8.60 8.24 1n86A1 GLU 120 HA 0.00 0.22 0.98 -0.75 4.29 4.74 1n86A1 GLU 120 HB2 0.00 0.10 0.04 -0.04 2.09 2.20 1n86A1 GLU 120 HB3 0.00 -0.04 0.19 -0.04 1.99 2.10 1n86A1 GLU 120 HG2 0.00 -0.03 -0.34 -0.04 2.34 1.93 1n86A1 GLU 120 HG3 0.00 -0.00 -0.01 -0.04 2.34 2.29 1n86A1 VAL 121 H 0.00 0.16 0.11 -0.55 8.24 7.96 1n86A1 VAL 121 HA 0.00 0.07 0.35 -0.75 4.13 3.79 1n86A1 VAL 121 HB 0.00 0.07 0.23 -0.04 2.12 2.38 1n86A1 VAL 121 HG13 0.00 0.01 0.08 -0.04 0.97 1.03 1n86A1 VAL 121 HG23 0.00 -0.00 0.02 -0.04 0.95 0.93 1n86A1 LEU 122 H 0.00 0.60 -0.63 -0.55 8.37 7.79 1n86A1 LEU 122 HA 0.00 0.16 0.50 -0.75 4.35 4.25 1n86A1 LEU 122 HB2 0.00 -0.11 -0.17 -0.04 1.64 1.32 1n86A1 LEU 122 HB3 -0.00 0.05 -0.08 -0.04 1.64 1.57 1n86A1 LEU 122 HG 0.00 0.10 -0.44 -0.04 1.64 1.26 1n86A1 LEU 122 HD13 0.00 -0.00 -0.09 -0.04 0.93 0.80 1n86A1 LEU 122 HD23 0.00 0.00 0.05 -0.04 0.89 0.91 1n86A1 LYS 123 H -0.00 0.18 -0.02 -0.55 8.42 8.02 1n86A1 LYS 123 HA -0.00 0.06 0.37 -0.75 4.32 3.99 1n86A1 LYS 123 HB2 -0.00 0.15 0.18 -0.04 1.87 2.15 1n86A1 LYS 123 HB3 -0.00 0.03 0.02 -0.04 1.79 1.79 1n86A1 LYS 123 HG2 -0.00 0.05 0.06 -0.04 1.46 1.53 1n86A1 LYS 123 HG3 -0.00 0.01 0.08 -0.04 1.46 1.50 1n86A1 LYS 123 HD2 -0.00 -0.08 -0.01 -0.04 1.69 1.56 1n86A1 LYS 123 HD3 -0.00 0.00 0.03 -0.04 1.68 1.67 1n86A1 LYS 123 HE2 -0.00 0.01 0.01 -0.04 2.99 2.96 1n86A1 LYS 123 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1n86A1 ARG 124 H -0.00 0.14 -0.15 -0.55 8.46 7.90 1n86A1 ARG 124 HA -0.01 0.23 0.97 -0.75 4.34 4.77 1n86A1 ARG 124 HB2 -0.00 0.01 0.17 -0.04 1.90 2.04 1n86A1 ARG 124 HB3 -0.00 0.01 -0.02 -0.04 1.80 1.75 1n86A1 ARG 124 HG2 -0.00 0.02 0.01 -0.04 1.67 1.66 1n86A1 ARG 124 HG3 -0.01 0.04 -0.03 -0.04 1.67 1.64 1n86A1 ARG 124 HD2 -0.00 -0.25 -0.13 -0.04 3.22 2.79 1n86A1 ARG 124 HD3 -0.00 0.09 0.11 -0.04 3.22 3.37 1n86A1 LYS 125 H 0.00 0.26 0.05 -0.55 8.42 8.18 1n86A1 LYS 125 HA 0.00 0.07 0.33 -0.75 4.32 3.96 1n86A1 LYS 125 HB2 0.01 -0.01 0.02 -0.04 1.87 1.84 1n86A1 LYS 125 HB3 0.01 0.03 0.16 -0.04 1.79 1.96 1n86A1 LYS 125 HG2 0.01 0.02 -0.01 -0.04 1.46 1.44 1n86A1 LYS 125 HG3 0.01 -0.00 -0.04 -0.04 1.46 1.38 1n86A1 LYS 125 HD2 0.01 0.01 -0.03 -0.04 1.69 1.65 1n86A1 LYS 125 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.63 1n86A1 LYS 125 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 1n86A1 LYS 125 HE3 0.02 -0.01 0.04 -0.04 2.99 3.01 1n86A1 VAL 126 H -0.01 0.26 -1.03 -0.55 8.24 6.91 1n86A1 VAL 126 HA -0.00 0.17 0.95 -0.75 4.13 4.50 1n86A1 VAL 126 HB -0.00 0.29 0.04 -0.04 2.12 2.40 1n86A1 VAL 126 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.76 1n86A1 VAL 126 HG23 0.00 -0.01 -0.06 -0.04 0.95 0.84 1n86A1 ILE 127 H -0.01 0.31 0.12 -0.55 8.25 8.12 1n86A1 ILE 127 HA -0.02 0.04 0.41 -0.75 4.18 3.85 1n86A1 ILE 127 HB -0.02 0.05 0.21 -0.04 1.89 2.09 1n86A1 ILE 127 HG12 -0.03 -0.02 0.18 -0.04 1.49 1.58 1n86A1 ILE 127 HG13 -0.02 -0.02 0.15 -0.04 1.21 1.28 1n86A1 ILE 127 HG23 -0.02 0.04 0.06 -0.04 0.93 0.98 1n86A1 ILE 127 HD13 -0.02 0.01 0.07 -0.04 0.88 0.91 1n86A1 GLU 128 H -0.03 -0.13 -1.36 -0.55 8.60 6.53 1n86A1 GLU 128 HA -0.13 0.15 0.70 -0.75 4.29 4.26 1n86A1 GLU 128 HB2 -0.04 0.06 -0.09 -0.04 2.09 1.98 1n86A1 GLU 128 HB3 -0.02 -0.08 -0.09 -0.04 1.99 1.76 1n86A1 GLU 128 HG2 -0.15 -0.02 -0.10 -0.04 2.34 2.03 1n86A1 GLU 128 HG3 0.01 -0.00 -0.08 -0.04 2.34 2.22 1n86A1 LYS 129 H -0.01 0.20 -0.12 -0.55 8.42 7.93 1n86A1 LYS 129 HA 0.07 0.05 0.36 -0.75 4.32 4.04 1n86A1 LYS 129 HB2 0.01 0.05 0.23 -0.04 1.87 2.12 1n86A1 LYS 129 HB3 0.02 0.00 -0.02 -0.04 1.79 1.75 1n86A1 LYS 129 HG2 0.04 0.01 0.11 -0.04 1.46 1.58 1n86A1 LYS 129 HG3 0.02 0.05 0.12 -0.04 1.46 1.61 1n86A1 LYS 129 HD2 0.03 0.00 0.03 -0.04 1.69 1.71 1n86A1 LYS 129 HD3 0.03 -0.00 0.01 -0.04 1.68 1.68 1n86A1 LYS 129 HE2 0.06 0.01 0.00 -0.04 2.99 3.02 1n86A1 LYS 129 HE3 0.11 -0.04 0.05 -0.04 2.99 3.07 1n86A1 VAL 130 H -0.02 0.48 -0.10 -0.55 8.24 8.05 1n86A1 VAL 130 HA 0.00 0.03 0.30 -0.75 4.13 3.71 1n86A1 VAL 130 HB -0.03 0.03 -0.02 -0.04 2.12 2.06 1n86A1 VAL 130 HG13 -0.01 -0.00 -0.09 -0.04 0.97 0.83 1n86A1 VAL 130 HG23 -0.01 0.08 0.02 -0.04 0.95 1.00 1n86A1 GLN 131 H -0.08 0.26 -0.42 -0.55 8.47 7.68 1n86A1 GLN 131 HA -0.04 -0.01 0.44 -0.75 4.36 4.00 1n86A1 GLN 131 HB2 -0.27 0.21 0.19 -0.04 2.15 2.24 1n86A1 GLN 131 HB3 -0.15 -0.04 0.04 -0.04 2.02 1.83 1n86A1 GLN 131 HG2 -0.06 -0.06 0.10 -0.04 2.40 2.33 1n86A1 GLN 131 HG3 -0.08 0.21 0.16 -0.04 2.39 2.64 1n86A1 GLN 131 HE21 -0.06 -0.07 0.04 -0.04 6.97 6.84 1n86A1 GLN 131 HE22 -0.06 0.29 0.15 -0.04 7.69 8.03 1n86A1 HIS 132 H -0.15 0.51 -0.11 -0.55 8.41 8.12 1n86A1 HIS 132 HA 0.00 -0.02 0.38 -0.75 4.63 4.24 1n86A1 HIS 132 HB2 0.00 0.10 0.13 -0.04 3.26 3.45 1n86A1 HIS 132 HB3 0.00 -0.05 0.16 -0.04 3.20 3.26 1n86A1 HIS 132 HD2 0.00 -0.01 -0.05 -0.04 6.97 6.87 1n86A1 HIS 132 HE1 0.00 -0.03 -0.03 -0.04 7.75 7.65 1n86A1 ILE 133 H 0.03 0.38 -1.09 -0.55 8.25 7.03 1n86A1 ILE 133 HA 0.04 0.10 0.86 -0.75 4.18 4.43 1n86A1 ILE 133 HB 0.02 0.10 0.22 -0.04 1.89 2.18 1n86A1 ILE 133 HG12 0.02 -0.05 -0.07 -0.04 1.49 1.35 1n86A1 ILE 133 HG13 0.02 -0.04 0.02 -0.04 1.21 1.16 1n86A1 ILE 133 HG23 0.01 -0.03 -0.14 -0.04 0.93 0.73 1n86A1 ILE 133 HD13 0.04 0.01 -0.30 -0.04 0.88 0.58 1n86A1 GLN 134 H 0.01 0.74 0.32 -0.55 8.47 8.99 1n86A1 GLN 134 HA 0.01 0.01 0.43 -0.75 4.36 4.06 1n86A1 GLN 134 HB2 0.00 0.02 0.22 -0.04 2.15 2.35 1n86A1 GLN 134 HB3 0.00 -0.00 0.07 -0.04 2.02 2.05 1n86A1 GLN 134 HG2 -0.00 -0.01 0.06 -0.04 2.40 2.40 1n86A1 GLN 134 HG3 -0.00 0.16 0.04 -0.04 2.39 2.55 1n86A1 GLN 134 HE21 -0.01 0.08 0.03 -0.04 6.97 7.03 1n86A1 GLN 134 HE22 -0.00 -0.05 0.03 -0.04 7.69 7.63 1n86A1 LEU 135 H 0.03 0.56 -0.04 -0.55 8.37 8.37 1n86A1 LEU 135 HA 0.02 -0.01 0.32 -0.75 4.35 3.93 1n86A1 LEU 135 HB2 0.06 0.04 0.08 -0.04 1.64 1.78 1n86A1 LEU 135 HB3 0.07 0.02 -0.10 -0.04 1.64 1.60 1n86A1 LEU 135 HG 0.07 -0.01 -0.04 -0.04 1.64 1.62 1n86A1 LEU 135 HD13 0.03 0.02 -0.36 -0.04 0.93 0.57 1n86A1 LEU 135 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.85 1n86A1 LEU 136 H 0.03 0.30 -0.56 -0.55 8.37 7.60 1n86A1 LEU 136 HA 0.02 -0.02 0.44 -0.75 4.35 4.04 1n86A1 LEU 136 HB2 0.02 0.04 0.15 -0.04 1.64 1.81 1n86A1 LEU 136 HB3 0.02 0.27 0.25 -0.04 1.64 2.14 1n86A1 LEU 136 HG 0.01 -0.00 0.03 -0.04 1.64 1.64 1n86A1 LEU 136 HD13 0.01 -0.04 -0.33 -0.04 0.93 0.53 1n86A1 LEU 136 HD23 0.01 -0.02 0.03 -0.04 0.89 0.87 1n86A1 GLN 137 H 0.01 0.51 0.15 -0.55 8.47 8.61 1n86A1 GLN 137 HA 0.01 -0.06 0.50 -0.75 4.36 4.05 1n86A1 GLN 137 HB2 0.01 0.08 0.15 -0.04 2.15 2.35 1n86A1 GLN 137 HB3 0.01 -0.01 0.16 -0.04 2.02 2.14 1n86A1 GLN 137 HG2 0.01 -0.06 0.06 -0.04 2.40 2.37 1n86A1 GLN 137 HG3 0.01 0.24 0.07 -0.04 2.39 2.67 1n86A1 GLN 137 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.88 1n86A1 GLN 137 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.61 1n86A1 LYS 138 H 0.01 0.70 -0.38 -0.55 8.42 8.20 1n86A1 LYS 138 HA 0.01 0.01 0.48 -0.75 4.32 4.07 1n86A1 LYS 138 HB2 0.01 0.05 -0.02 -0.04 1.87 1.87 1n86A1 LYS 138 HB3 0.01 0.06 0.02 -0.04 1.79 1.84 1n86A1 LYS 138 HG2 0.01 -0.03 0.06 -0.04 1.46 1.46 1n86A1 LYS 138 HG3 0.01 -0.04 0.10 -0.04 1.46 1.49 1n86A1 LYS 138 HD2 0.01 0.01 -0.05 -0.04 1.69 1.62 1n86A1 LYS 138 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.61 1n86A1 LYS 138 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1n86A1 LYS 138 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 1n86A1 ASN 139 H 0.01 0.67 -0.37 -0.55 8.53 8.29 1n86A1 ASN 139 HA 0.01 0.13 0.98 -0.75 4.76 5.13 1n86A1 ASN 139 HB2 0.01 0.15 0.17 -0.04 2.88 3.17 1n86A1 ASN 139 HB3 0.01 -0.08 0.07 -0.04 2.79 2.75 1n86A1 ASN 139 HD21 0.01 -0.08 -0.08 -0.04 7.03 6.84 1n86A1 ASN 139 HD22 0.01 -0.04 -0.03 -0.04 7.74 7.64 1n86A1 VAL 140 H 0.01 0.39 0.09 -0.55 8.24 8.17 1n86A1 VAL 140 HA 0.01 0.08 0.54 -0.75 4.13 4.01 1n86A1 VAL 140 HB 0.01 -0.03 0.06 -0.04 2.12 2.11 1n86A1 VAL 140 HG13 0.01 0.05 0.03 -0.04 0.97 1.02 1n86A1 VAL 140 HG23 0.01 0.07 0.12 -0.04 0.95 1.11 1n86A1 ARG 141 H 0.01 0.47 -0.03 -0.55 8.46 8.36 1n86A1 ARG 141 HA 0.02 0.04 0.39 -0.75 4.34 4.04 1n86A1 ARG 141 HB2 0.01 0.09 0.11 -0.04 1.90 2.08 1n86A1 ARG 141 HB3 0.01 0.05 0.07 -0.04 1.80 1.89 1n86A1 ARG 141 HG2 0.02 -0.01 -0.23 -0.04 1.67 1.41 1n86A1 ARG 141 HG3 0.02 -0.04 -0.05 -0.04 1.67 1.56 1n86A1 ARG 141 HD2 0.01 0.01 -0.03 -0.04 3.22 3.18 1n86A1 ARG 141 HD3 0.01 0.05 0.02 -0.04 3.22 3.26 1n86A1 ALA 142 H 0.02 0.24 -0.47 -0.55 8.40 7.64 1n86A1 ALA 142 HA 0.02 -0.01 0.33 -0.75 4.34 3.92 1n86A1 ALA 142 HB3 0.01 0.06 0.12 -0.04 1.41 1.57 1n86A1 GLN 143 H 0.02 0.26 -0.59 -0.55 8.47 7.62 1n86A1 GLN 143 HA 0.03 0.02 0.58 -0.75 4.36 4.23 1n86A1 GLN 143 HB2 0.02 0.14 0.19 -0.04 2.15 2.46 1n86A1 GLN 143 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 1n86A1 GLN 143 HG2 0.03 -0.07 0.03 -0.04 2.40 2.35 1n86A1 GLN 143 HG3 0.02 -0.01 0.06 -0.04 2.39 2.42 1n86A1 GLN 143 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 1n86A1 GLN 143 HE22 0.01 0.00 -0.00 -0.04 7.69 7.66 1n86A1 LEU 144 H 0.04 0.78 0.00 -0.55 8.37 8.65 1n86A1 LEU 144 HA 0.15 -0.05 0.44 -0.75 4.35 4.13 1n86A1 LEU 144 HB2 0.06 0.26 0.22 -0.04 1.64 2.14 1n86A1 LEU 144 HB3 0.14 -0.10 0.04 -0.04 1.64 1.67 1n86A1 LEU 144 HG 0.03 0.08 -0.02 -0.04 1.64 1.69 1n86A1 LEU 144 HD13 0.05 -0.02 -0.07 -0.04 0.93 0.85 1n86A1 LEU 144 HD23 0.02 -0.03 -0.01 -0.04 0.89 0.83 1n86A1 VAL 145 H 0.04 0.35 -0.49 -0.55 8.24 7.59 1n86A1 VAL 145 HA 0.02 -0.00 0.33 -0.75 4.13 3.72 1n86A1 VAL 145 HB 0.02 0.44 0.30 -0.04 2.12 2.84 1n86A1 VAL 145 HG13 0.00 -0.01 0.01 -0.04 0.97 0.92 1n86A1 VAL 145 HG23 0.02 0.06 -0.01 -0.04 0.95 0.97 1n86A1 ASP 146 H 0.02 0.33 0.10 -0.55 8.40 8.30 1n86A1 ASP 146 HA -0.01 -0.04 0.21 -0.75 4.63 4.04 1n86A1 ASP 146 HB2 0.01 -0.03 0.08 -0.04 2.71 2.72 1n86A1 ASP 146 HB3 0.01 0.01 0.14 -0.04 2.70 2.82 1n86A1 MET 147 H 0.06 0.50 -0.61 -0.55 8.47 7.86 1n86A1 MET 147 HA 0.06 -0.04 0.38 -0.75 4.52 4.17 1n86A1 MET 147 HB2 0.20 0.16 0.23 -0.04 2.15 2.70 1n86A1 MET 147 HB3 0.34 -0.09 -0.00 -0.04 2.03 2.23 1n86A1 MET 147 HG2 0.07 0.10 0.06 -0.04 2.63 2.81 1n86A1 MET 147 HG3 0.09 -0.06 -0.03 -0.04 2.56 2.52 1n86A1 MET 147 HE3 0.11 -0.02 -0.02 -0.04 2.10 2.14 1n86A1 LYS 148 H 0.05 0.74 0.15 -0.55 8.42 8.82 1n86A1 LYS 148 HA -1.16 -0.09 0.41 -0.75 4.32 2.73 1n86A1 LYS 148 HB2 -0.27 -0.04 0.19 -0.04 1.87 1.71 1n86A1 LYS 148 HB3 -0.11 0.25 0.29 -0.04 1.79 2.18 1n86A1 LYS 148 HG2 -0.13 -0.01 -0.05 -0.04 1.46 1.23 1n86A1 LYS 148 HG3 -0.25 -0.04 -0.31 -0.04 1.46 0.81 1n86A1 LYS 148 HD2 -0.19 -0.04 -0.02 -0.04 1.69 1.40 1n86A1 LYS 148 HD3 -0.57 -0.05 0.06 -0.04 1.68 1.08 1n86A1 LYS 148 HE2 0.00 -0.08 -0.04 -0.04 2.99 2.84 1n86A1 LYS 148 HE3 0.00 0.06 -0.03 -0.04 2.99 2.98 1n86A1 ARG 149 H -0.08 0.47 -0.22 -0.55 8.46 8.07 1n86A1 ARG 149 HA -0.08 -0.04 0.36 -0.75 4.34 3.83 1n86A1 ARG 149 HB2 -0.03 0.11 0.12 -0.04 1.90 2.06 1n86A1 ARG 149 HB3 -0.03 -0.05 -0.00 -0.04 1.80 1.68 1n86A1 ARG 149 HG2 -0.04 -0.03 0.00 -0.04 1.67 1.57 1n86A1 ARG 149 HG3 -0.04 0.02 -0.05 -0.04 1.67 1.56 1n86A1 ARG 149 HD2 -0.01 -0.05 -0.18 -0.04 3.22 2.94 1n86A1 ARG 149 HD3 -0.02 0.00 -0.03 -0.04 3.22 3.14 1n86A1 LEU 150 H -0.03 1.04 0.04 -0.55 8.37 8.88 1n86A1 LEU 150 HA -0.02 -0.09 0.43 -0.75 4.35 3.92 1n86A1 LEU 150 HB2 0.00 -0.00 0.13 -0.04 1.64 1.73 1n86A1 LEU 150 HB3 0.02 0.13 0.29 -0.04 1.64 2.03 1n86A1 LEU 150 HG 0.01 -0.03 -0.32 -0.04 1.64 1.25 1n86A1 LEU 150 HD13 0.00 -0.03 0.02 -0.04 0.93 0.88 1n86A1 LEU 150 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.84 1n86A1 GLU 151 H -0.05 0.88 0.09 -0.55 8.60 8.98 1n86A1 GLU 151 HA 0.01 -0.05 0.38 -0.75 4.29 3.88 1n86A1 GLU 151 HB2 -0.02 -0.00 0.09 -0.04 2.09 2.12 1n86A1 GLU 151 HB3 -0.23 0.18 0.16 -0.04 1.99 2.06 1n86A1 GLU 151 HG2 0.01 -0.06 -0.05 -0.04 2.34 2.19 1n86A1 GLU 151 HG3 0.01 -0.04 -0.03 -0.04 2.34 2.24 1n86A1 VAL 152 H -0.10 0.56 -0.40 -0.55 8.24 7.75 1n86A1 VAL 152 HA -0.04 -0.05 0.54 -0.75 4.13 3.83 1n86A1 VAL 152 HB -0.08 0.21 0.23 -0.04 2.12 2.44 1n86A1 VAL 152 HG13 -0.04 -0.03 -0.15 -0.04 0.97 0.71 1n86A1 VAL 152 HG23 -0.07 -0.04 0.03 -0.04 0.95 0.83 1n86A1 ASP 153 H -0.03 0.67 0.27 -0.55 8.40 8.76 1n86A1 ASP 153 HA -0.02 -0.03 0.47 -0.75 4.63 4.31 1n86A1 ASP 153 HB2 -0.02 0.01 0.09 -0.04 2.71 2.75 1n86A1 ASP 153 HB3 -0.01 0.04 0.18 -0.04 2.70 2.87 1n86A1 ILE 154 H -0.01 0.74 -0.12 -0.55 8.25 8.31 1n86A1 ILE 154 HA -0.00 0.02 0.45 -0.75 4.18 3.89 1n86A1 ILE 154 HB 0.00 0.13 0.08 -0.04 1.89 2.06 1n86A1 ILE 154 HG12 0.00 -0.03 -0.02 -0.04 1.49 1.40 1n86A1 ILE 154 HG13 0.00 0.04 -0.00 -0.04 1.21 1.21 1n86A1 ILE 154 HG23 0.00 -0.01 -0.17 -0.04 0.93 0.71 1n86A1 ILE 154 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.79 1n86A1 ASP 155 H -0.01 0.47 -0.08 -0.55 8.40 8.24 1n86A1 ASP 155 HA -0.00 -0.01 0.36 -0.75 4.63 4.23 1n86A1 ASP 155 HB2 -0.01 0.06 0.18 -0.04 2.71 2.90 1n86A1 ASP 155 HB3 -0.01 0.17 0.24 -0.04 2.70 3.06 1n86A1 ILE 156 H -0.01 0.47 -0.26 -0.55 8.25 7.91 1n86A1 ILE 156 HA -0.01 0.01 0.45 -0.75 4.18 3.88 1n86A1 ILE 156 HB -0.01 0.13 0.21 -0.04 1.89 2.18 1n86A1 ILE 156 HG12 -0.01 -0.05 0.04 -0.04 1.49 1.43 1n86A1 ILE 156 HG13 -0.01 0.09 0.10 -0.04 1.21 1.34 1n86A1 ILE 156 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.76 1n86A1 ILE 156 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.80 1n86A1 LYS 157 H -0.01 0.62 0.12 -0.55 8.42 8.60 1n86A1 LYS 157 HA -0.00 -0.03 0.36 -0.75 4.32 3.89 1n86A1 LYS 157 HB2 -0.00 0.03 0.17 -0.04 1.87 2.03 1n86A1 LYS 157 HB3 -0.00 -0.06 0.03 -0.04 1.79 1.72 1n86A1 LYS 157 HG2 -0.01 0.14 0.21 -0.04 1.46 1.76 1n86A1 LYS 157 HG3 -0.00 -0.08 -0.04 -0.04 1.46 1.29 1n86A1 LYS 157 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.66 1n86A1 LYS 157 HD3 -0.00 -0.03 0.05 -0.04 1.68 1.65 1n86A1 LYS 157 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 1n86A1 LYS 157 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1n86A1 ILE 158 H -0.00 0.94 -0.39 -0.55 8.25 8.25 1n86A1 ILE 158 HA 0.00 -0.02 0.49 -0.75 4.18 3.89 1n86A1 ILE 158 HB 0.00 0.16 0.13 -0.04 1.89 2.14 1n86A1 ILE 158 HG12 0.00 -0.08 -0.01 -0.04 1.49 1.36 1n86A1 ILE 158 HG13 0.00 0.18 -0.04 -0.04 1.21 1.32 1n86A1 ILE 158 HG23 0.00 -0.03 -0.13 -0.04 0.93 0.73 1n86A1 ILE 158 HD13 0.00 -0.03 -0.09 -0.04 0.88 0.72 1n86A1 ARG 159 H -0.00 0.63 0.12 -0.55 8.46 8.65 1n86A1 ARG 159 HA -0.00 -0.04 0.41 -0.75 4.34 3.96 1n86A1 ARG 159 HB2 -0.00 0.09 0.24 -0.04 1.90 2.19 1n86A1 ARG 159 HB3 -0.00 0.03 0.23 -0.04 1.80 2.02 1n86A1 ARG 159 HG2 -0.00 -0.03 -0.12 -0.04 1.67 1.49 1n86A1 ARG 159 HG3 -0.00 -0.04 0.10 -0.04 1.67 1.69 1n86A1 ARG 159 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.16 1n86A1 ARG 159 HD3 -0.00 -0.03 0.01 -0.04 3.22 3.16 1n86A1 SER 160 H -0.00 0.77 -0.16 -0.55 8.46 8.51 1n86A1 SER 160 HA -0.00 -0.03 0.33 -0.75 4.49 4.04 1n86A1 SER 160 HB2 -0.00 -0.07 0.07 -0.04 3.95 3.91 1n86A1 SER 160 HB3 -0.00 -0.04 0.01 -0.04 3.93 3.86 1n86A1 CYS 161 H -0.00 0.72 -0.62 -0.55 8.50 8.05 1n86A1 CYS 161 HA -0.00 0.02 0.55 -0.75 4.58 4.39 1n86A1 CYS 161 HB2 0.00 0.25 0.17 -0.04 2.97 3.35 1n86A1 CYS 161 HB3 0.00 -0.14 0.08 -0.04 2.97 2.87 1n86A1 ARG 162 H -0.00 0.76 -0.10 -0.55 8.46 8.56 1n86A1 ARG 162 HA 0.00 -0.04 0.20 -0.75 4.34 3.75 1n86A1 ARG 162 HB2 -0.00 0.05 0.18 -0.04 1.90 2.08 1n86A1 ARG 162 HB3 -0.00 0.02 0.03 -0.04 1.80 1.81 1n86A1 ARG 162 HG2 -0.00 0.02 0.03 -0.04 1.67 1.68 1n86A1 ARG 162 HG3 0.00 -0.08 0.08 -0.04 1.67 1.63 1n86A1 ARG 162 HD2 0.00 -0.01 0.04 -0.04 3.22 3.21 1n86A1 ARG 162 HD3 -0.00 0.01 0.01 -0.04 3.22 3.20 1n86A1 GLY 163 H -0.00 0.23 -0.75 -0.55 8.43 7.36 1n86A1 GLY 163 HA2 -0.00 0.18 0.74 -0.51 4.01 4.42 1n86A1 GLY 163 HA3 -0.00 -0.04 0.25 -0.51 4.01 3.71 1n86A1 SER 164 H -0.00 0.50 0.00 -0.55 8.46 8.41 1n86A1 SER 164 HA -0.00 0.20 1.06 -0.75 4.49 5.00 1n86A1 SER 164 HB2 -0.00 -0.01 0.07 -0.04 3.95 3.98 1n86A1 SER 164 HB3 -0.00 -0.06 0.09 -0.04 3.93 3.91 1n86A1 CYS 165 H 0.00 0.38 0.10 -0.55 8.50 8.42 1n86A1 CYS 165 HA 0.00 0.17 0.88 -0.75 4.58 4.87 1n86A1 CYS 165 HB2 0.00 0.13 0.00 -0.04 2.97 3.06 1n86A1 CYS 165 HB3 0.00 -0.16 0.17 -0.04 2.97 2.94 1n86A1 SER 166 H 0.00 0.05 0.13 -0.55 8.46 8.10 1n86A1 SER 166 HA 0.00 0.10 0.42 -0.75 4.49 4.26 1n86A1 SER 166 HB2 0.00 0.01 0.05 -0.04 3.95 3.97 1n86A1 SER 166 HB3 0.00 -0.01 0.15 -0.04 3.93 4.03 1n86A1 ARG 167 H 0.00 0.09 0.09 -0.55 8.46 8.09 1n86A1 ARG 167 HA 0.00 0.27 0.80 -0.75 4.34 4.66 1n86A1 ARG 167 HB2 0.00 -0.02 0.02 -0.04 1.90 1.86 1n86A1 ARG 167 HB3 0.00 0.07 -0.02 -0.04 1.80 1.81 1n86A1 ARG 167 HG2 0.00 -0.05 -0.03 -0.04 1.67 1.55 1n86A1 ARG 167 HG3 0.00 -0.02 -0.08 -0.04 1.67 1.53 1n86A1 ARG 167 HD2 0.00 0.03 -0.04 -0.04 3.22 3.16 1n86A1 ARG 167 HD3 0.00 -0.01 -0.04 -0.04 3.22 3.13 1n86A1 ALA 168 H 0.00 0.21 0.07 -0.55 8.40 8.13 1n86A1 ALA 168 HA 0.00 0.15 0.89 -0.75 4.34 4.63 1n86A1 ALA 168 HB3 0.00 0.03 -0.05 -0.04 1.41 1.35 1n86A1 LEU 169 H 0.00 0.14 0.03 -0.55 8.37 8.00 1n86A1 LEU 169 HA 0.00 -0.05 0.25 -0.75 4.35 3.80 1n86A1 LEU 169 HB2 0.00 0.00 0.09 -0.04 1.64 1.69 1n86A1 LEU 169 HB3 0.00 0.00 0.04 -0.04 1.64 1.64 1n86A1 LEU 169 HG 0.00 -0.02 -0.06 -0.04 1.64 1.53 1n86A1 LEU 169 HD13 0.00 -0.01 -0.59 -0.04 0.93 0.29 1n86A1 LEU 169 HD23 0.00 -0.05 0.02 -0.04 0.89 0.82 1n86A1 ALA 170 H 0.00 0.07 0.16 -0.55 8.40 8.09 1n86A1 ALA 170 HA 0.00 0.10 0.61 -0.75 4.34 4.30 1n86A1 ALA 170 HB3 0.00 -0.00 0.15 -0.04 1.41 1.52 1n86A1 ARG 171 H 0.00 0.25 0.24 -0.55 8.46 8.40 1n86A1 ARG 171 HA 0.01 0.19 0.99 -0.75 4.34 4.78 1n86A1 ARG 171 HB2 0.01 -0.02 0.02 -0.04 1.90 1.86 1n86A1 ARG 171 HB3 0.01 0.02 -0.25 -0.04 1.80 1.54 1n86A1 ARG 171 HG2 0.00 0.10 0.04 -0.04 1.67 1.77 1n86A1 ARG 171 HG3 0.01 -0.05 -0.18 -0.04 1.67 1.40 1n86A1 ARG 171 HD2 0.01 -0.01 -0.12 -0.04 3.22 3.05 1n86A1 ARG 171 HD3 0.00 0.03 -0.06 -0.04 3.22 3.16 1n86A1 GLU 172 H 0.01 0.21 0.17 -0.55 8.60 8.44 1n86A1 GLU 172 HA 0.01 0.17 0.91 -0.75 4.29 4.63 1n86A1 GLU 172 HB2 0.01 0.05 -0.02 -0.04 2.09 2.09 1n86A1 GLU 172 HB3 0.01 -0.00 0.11 -0.04 1.99 2.07 1n86A1 GLU 172 HG2 0.01 0.03 -0.02 -0.04 2.34 2.31 1n86A1 GLU 172 HG3 0.01 -0.12 -0.15 -0.04 2.34 2.05 1n86A1 VAL 173 H 0.01 0.22 0.06 -0.55 8.24 7.99 1n86A1 VAL 173 HA 0.04 0.23 0.89 -0.75 4.13 4.54 1n86A1 VAL 173 HB 0.01 -0.06 0.18 -0.04 2.12 2.21 1n86A1 VAL 173 HG13 0.01 0.03 -0.07 -0.04 0.97 0.90 1n86A1 VAL 173 HG23 0.00 0.02 0.08 -0.04 0.95 1.01 1n86A1 ASP 174 H 0.04 0.27 -0.14 -0.55 8.40 8.02 1n86A1 ASP 174 HA 0.03 0.08 0.45 -0.75 4.63 4.44 1n86A1 ASP 174 HB2 0.03 0.06 0.17 -0.04 2.71 2.93 1n86A1 ASP 174 HB3 0.03 -0.06 0.16 -0.04 2.70 2.79 1n86A1 LEU 175 H 0.04 0.72 0.41 -0.55 8.37 8.99 1n86A1 LEU 175 HA 0.14 0.04 0.26 -0.75 4.35 4.03 1n86A1 LEU 175 HB2 0.01 0.03 0.18 -0.04 1.64 1.82 1n86A1 LEU 175 HB3 0.02 -0.02 -0.07 -0.04 1.64 1.52 1n86A1 LEU 175 HG -0.11 -0.02 0.06 -0.04 1.64 1.52 1n86A1 LEU 175 HD13 -0.03 0.00 0.06 -0.04 0.93 0.93 1n86A1 LEU 175 HD23 -0.04 0.01 0.02 -0.04 0.89 0.83 1n86A1 LYS 176 H 0.05 0.08 -0.41 -0.55 8.42 7.58 1n86A1 LYS 176 HA 0.04 0.04 0.34 -0.75 4.32 3.99 1n86A1 LYS 176 HB2 0.03 0.01 0.07 -0.04 1.87 1.94 1n86A1 LYS 176 HB3 0.03 -0.01 0.08 -0.04 1.79 1.85 1n86A1 LYS 176 HG2 0.02 0.04 -0.01 -0.04 1.46 1.47 1n86A1 LYS 176 HG3 0.02 -0.02 -0.10 -0.04 1.46 1.33 1n86A1 LYS 176 HD2 0.02 -0.05 0.04 -0.04 1.69 1.66 1n86A1 LYS 176 HD3 0.02 0.02 0.02 -0.04 1.68 1.69 1n86A1 LYS 176 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 1n86A1 LYS 176 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 1n86A1 ASP 177 H 0.05 0.27 -0.08 -0.55 8.40 8.09 1n86A1 ASP 177 HA 0.00 -0.01 0.30 -0.75 4.63 4.17 1n86A1 ASP 177 HB2 -0.00 0.02 0.13 -0.04 2.71 2.81 1n86A1 ASP 177 HB3 -0.04 0.04 0.03 -0.04 2.70 2.69 1n86A1 TYR 178 H 0.23 0.31 -0.30 -0.55 8.29 7.98 1n86A1 TYR 178 HA 0.00 -0.01 0.45 -0.75 4.56 4.25 1n86A1 TYR 178 HB2 0.00 0.29 0.25 -0.04 3.06 3.56 1n86A1 TYR 178 HB3 0.00 -0.02 0.04 -0.04 2.98 2.97 1n86A1 TYR 178 HD2 0.00 0.01 0.05 -0.04 7.15 7.17 1n86A1 TYR 178 HE2 0.00 -0.01 -0.01 -0.04 6.85 6.79 1n86A1 GLU 179 H 0.14 0.32 0.07 -0.55 8.60 8.58 1n86A1 GLU 179 HA 0.06 -0.03 0.34 -0.75 4.29 3.91 1n86A1 GLU 179 HB2 0.05 0.10 0.21 -0.04 2.09 2.41 1n86A1 GLU 179 HB3 0.03 -0.02 -0.02 -0.04 1.99 1.94 1n86A1 GLU 179 HG2 0.02 0.00 0.02 -0.04 2.34 2.35 1n86A1 GLU 179 HG3 0.04 -0.02 0.03 -0.04 2.34 2.35 1n86A1 ASP 180 H 0.04 0.52 -0.26 -0.55 8.40 8.15 1n86A1 ASP 180 HA 0.01 -0.02 0.34 -0.75 4.63 4.21 1n86A1 ASP 180 HB2 0.00 0.15 0.19 -0.04 2.71 3.01 1n86A1 ASP 180 HB3 -0.00 -0.01 0.02 -0.04 2.70 2.66 1n86A1 GLN 181 H -0.01 0.72 0.14 -0.55 8.47 8.78 1n86A1 GLN 181 HA -0.01 -0.06 0.38 -0.75 4.36 3.92 1n86A1 GLN 181 HB2 -0.04 0.10 0.23 -0.04 2.15 2.40 1n86A1 GLN 181 HB3 -0.04 -0.07 0.06 -0.04 2.02 1.92 1n86A1 GLN 181 HG2 -0.04 -0.10 0.12 -0.04 2.40 2.34 1n86A1 GLN 181 HG3 -0.10 0.14 0.03 -0.04 2.39 2.42 1n86A1 GLN 181 HE21 -0.05 -0.01 0.00 -0.04 6.97 6.87 1n86A1 GLN 181 HE22 -0.04 -0.01 0.02 -0.04 7.69 7.61 1n86A1 GLN 182 H 0.04 0.74 -0.09 -0.55 8.47 8.61 1n86A1 GLN 182 HA 0.02 0.01 0.63 -0.75 4.36 4.27 1n86A1 GLN 182 HB2 0.03 -0.04 0.01 -0.04 2.15 2.12 1n86A1 GLN 182 HB3 0.06 -0.04 0.05 -0.04 2.02 2.05 1n86A1 GLN 182 HG2 0.08 0.35 -0.09 -0.04 2.40 2.69 1n86A1 GLN 182 HG3 0.04 0.06 0.02 -0.04 2.39 2.47 1n86A1 GLN 182 HE21 0.04 -0.01 -0.09 -0.04 6.97 6.87 1n86A1 GLN 182 HE22 0.05 -0.01 -0.05 -0.04 7.69 7.64 1n86A1 LYS 183 H 0.02 0.76 0.04 -0.55 8.42 8.69 1n86A1 LYS 183 HA 0.01 -0.02 0.42 -0.75 4.32 3.97 1n86A1 LYS 183 HB2 0.02 0.11 0.18 -0.04 1.87 2.14 1n86A1 LYS 183 HB3 0.01 0.06 0.15 -0.04 1.79 1.97 1n86A1 LYS 183 HG2 0.01 -0.03 -0.02 -0.04 1.46 1.38 1n86A1 LYS 183 HG3 0.01 -0.04 0.05 -0.04 1.46 1.45 1n86A1 LYS 183 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.61 1n86A1 LYS 183 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 1n86A1 LYS 183 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 1n86A1 LYS 183 HE3 0.01 0.05 -0.03 -0.04 2.99 2.98 1n86A1 GLN 184 H 0.01 0.51 -0.24 -0.55 8.47 8.21 1n86A1 GLN 184 HA 0.00 0.03 0.44 -0.75 4.36 4.07 1n86A1 GLN 184 HB2 0.00 -0.05 0.03 -0.04 2.15 2.09 1n86A1 GLN 184 HB3 -0.00 0.15 0.12 -0.04 2.02 2.25 1n86A1 GLN 184 HG2 -0.00 0.04 -0.43 -0.04 2.40 1.97 1n86A1 GLN 184 HG3 -0.00 -0.04 -0.06 -0.04 2.39 2.25 1n86A1 GLN 184 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.86 1n86A1 GLN 184 HE22 -0.00 0.00 -0.06 -0.04 7.69 7.58 1n86A1 LEU 185 H 0.01 0.55 0.03 -0.55 8.37 8.41 1n86A1 LEU 185 HA 0.00 0.02 0.41 -0.75 4.35 4.03 1n86A1 LEU 185 HB2 0.01 0.06 0.16 -0.04 1.64 1.82 1n86A1 LEU 185 HB3 0.01 0.07 0.17 -0.04 1.64 1.85 1n86A1 LEU 185 HG 0.01 -0.08 0.00 -0.04 1.64 1.53 1n86A1 LEU 185 HD13 0.01 0.01 -0.11 -0.04 0.93 0.81 1n86A1 LEU 185 HD23 0.00 0.00 0.14 -0.04 0.89 1.00 1n86A1 GLU 186 H 0.01 0.44 -0.54 -0.55 8.60 7.96 1n86A1 GLU 186 HA 0.01 0.11 0.57 -0.75 4.29 4.22 1n86A1 GLU 186 HB2 0.01 0.18 0.09 -0.04 2.09 2.33 1n86A1 GLU 186 HB3 0.01 0.02 0.00 -0.04 1.99 1.98 1n86A1 GLU 186 HG2 0.01 -0.02 0.02 -0.04 2.34 2.30 1n86A1 GLU 186 HG3 0.01 -0.06 0.08 -0.04 2.34 2.33 1n86A1 GLN 187 H 0.00 0.55 -0.44 -0.55 8.47 8.04 1n86A1 GLN 187 HA 0.00 0.02 0.58 -0.75 4.36 4.21 1n86A1 GLN 187 HB2 0.00 0.11 0.25 -0.04 2.15 2.48 1n86A1 GLN 187 HB3 0.00 -0.02 0.17 -0.04 2.02 2.13 1n86A1 GLN 187 HG2 0.00 -0.06 0.13 -0.04 2.40 2.42 1n86A1 GLN 187 HG3 0.00 0.01 0.07 -0.04 2.39 2.43 1n86A1 GLN 187 HE21 0.00 -0.03 -0.00 -0.04 6.97 6.90 1n86A1 GLN 187 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 1n86A1 VAL 188 H 0.00 0.07 -1.38 -0.55 8.24 6.38 1n86A1 VAL 188 HA 0.00 0.07 0.67 -0.75 4.13 4.13 1n86A1 VAL 188 HB 0.00 0.37 0.18 -0.04 2.12 2.64 1n86A1 VAL 188 HG13 0.00 -0.03 0.08 -0.04 0.97 0.98 1n86A1 VAL 188 HG23 0.00 0.01 -0.18 -0.04 0.95 0.74 1n86A1 ILE 189 H 0.00 -0.04 -0.07 -0.55 8.25 7.59 1n86A1 ILE 189 HA 0.00 0.19 0.80 -0.75 4.18 4.42 1n86A1 ILE 189 HB 0.00 0.17 0.07 -0.04 1.89 2.09 1n86A1 ILE 189 HG12 0.00 -0.02 0.02 -0.04 1.49 1.45 1n86A1 ILE 189 HG13 0.00 -0.00 0.11 -0.04 1.21 1.28 1n86A1 ILE 189 HG23 0.00 -0.00 -0.09 -0.04 0.93 0.80 1n86A1 ILE 189 HD13 0.01 0.10 -0.38 -0.04 0.88 0.56 1n86A1 ALA 190 H 0.00 0.05 0.09 -0.55 8.40 8.00 1n86A1 ALA 190 HA 0.00 0.17 0.52 -0.75 4.34 4.28 1n86A1 ALA 190 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 1n86A1 LYS 191 H 0.00 -0.04 -0.57 -0.55 8.42 7.25 1n86A1 LYS 191 HA -0.00 0.23 0.76 -0.75 4.32 4.56 1n86A1 LYS 191 HB2 0.00 0.01 -0.11 -0.04 1.87 1.72 1n86A1 LYS 191 HB3 -0.00 0.01 0.07 -0.04 1.79 1.83 1n86A1 LYS 191 HG2 -0.00 0.06 -0.11 -0.04 1.46 1.37 1n86A1 LYS 191 HG3 0.00 -0.09 -0.16 -0.04 1.46 1.16 1n86A1 LYS 191 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 1n86A1 LYS 191 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 1n86A1 LYS 191 HE2 -0.00 -0.00 0.00 -0.04 2.99 2.95 1n86A1 LYS 191 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1n86A1 ASP 192 H -0.00 0.28 -0.44 -0.55 8.40 7.69 1n86A1 ASP 192 HA -0.00 0.12 0.32 -0.75 4.63 4.32 1n86A1 ASP 192 HB2 -0.00 0.19 0.11 -0.04 2.71 2.97 1n86A1 ASP 192 HB3 -0.00 -0.02 0.07 -0.04 2.70 2.71