============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 27 1.000 27.236 -3.160 11.802 -99.200 -91.000 PHE 44 1.000 18.655 -5.600 9.364 -99.200 -91.000 TRP 59 1.040 37.877 -7.908 6.471 -99.200 -91.000 TRP6 59 1.020 37.281 -10.115 7.117 -99.200 -91.000 HIS 65 0.900 29.321 -13.958 -1.244 -99.200 -91.000 PHE 72 1.000 41.165 -26.845 6.354 -99.200 -91.000 PHE 85 1.000 24.703 0.761 14.911 -99.200 -91.000 HIS 92 0.900 -0.029 0.768 25.058 -99.200 -91.000 HIS 98 0.900 -5.129 3.953 11.324 -99.200 -91.000 PHE 101 1.000 4.662 2.487 11.934 -99.200 -91.000 PHE 103 1.000 5.161 -0.478 6.341 -99.200 -91.000 HIS 126 0.900 15.838 5.292 13.147 -99.200 -91.000 PHE 163 1.000 23.669 2.715 10.559 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1obzA1 ASP 111 HA -0.03 -0.06 0.24 -0.75 4.63 4.02 1obzA1 PRO 112 HA -0.05 0.18 0.73 -0.51 4.44 4.79 1obzA1 PRO 112 HB2 -0.06 -0.05 -0.09 -0.04 2.28 2.04 1obzA1 PRO 112 HB3 -0.07 -0.05 -0.13 -0.04 2.02 1.72 1obzA1 PRO 112 HG2 -0.05 -0.01 -0.02 -0.04 2.03 1.91 1obzA1 PRO 112 HG3 -0.06 -0.00 -0.00 -0.04 2.03 1.92 1obzA1 PRO 112 HD2 -0.04 0.06 0.16 -0.04 3.68 3.82 1obzA1 PRO 112 HD3 -0.05 0.12 0.13 -0.04 3.65 3.81 1obzA1 ARG 113 H -0.05 0.61 0.44 -0.55 8.46 8.91 1obzA1 ARG 113 HA -0.03 0.16 0.91 -0.75 4.34 4.63 1obzA1 ARG 113 HB2 -0.02 0.01 0.12 -0.04 1.90 1.97 1obzA1 ARG 113 HB3 -0.02 0.08 -0.03 -0.04 1.80 1.78 1obzA1 ARG 113 HG2 -0.03 0.00 0.08 -0.04 1.67 1.68 1obzA1 ARG 113 HG3 -0.02 -0.00 -0.26 -0.04 1.67 1.35 1obzA1 ARG 113 HD2 -0.02 0.03 -0.02 -0.04 3.22 3.17 1obzA1 ARG 113 HD3 -0.02 0.00 -0.01 -0.04 3.22 3.15 1obzA1 GLU 114 H -0.02 0.18 0.19 -0.55 8.60 8.41 1obzA1 GLU 114 HA -0.03 0.24 1.07 -0.75 4.29 4.82 1obzA1 GLU 114 HB2 -0.02 -0.02 0.05 -0.04 2.09 2.05 1obzA1 GLU 114 HB3 -0.01 -0.00 0.12 -0.04 1.99 2.05 1obzA1 GLU 114 HG2 -0.01 -0.03 -0.23 -0.04 2.34 2.03 1obzA1 GLU 114 HG3 -0.01 0.07 0.05 -0.04 2.34 2.41 1obzA1 VAL 115 H -0.02 0.66 0.42 -0.55 8.24 8.75 1obzA1 VAL 115 HA -0.01 0.22 0.83 -0.75 4.13 4.42 1obzA1 VAL 115 HB -0.00 0.01 0.01 -0.04 2.12 2.09 1obzA1 VAL 115 HG13 -0.01 0.03 -0.16 -0.04 0.97 0.79 1obzA1 VAL 115 HG23 -0.01 -0.01 -0.08 -0.04 0.95 0.80 1obzA1 ILE 116 H -0.00 0.27 0.12 -0.55 8.25 8.09 1obzA1 ILE 116 HA 0.00 0.24 1.01 -0.75 4.18 4.68 1obzA1 ILE 116 HB 0.00 0.01 0.11 -0.04 1.89 1.97 1obzA1 ILE 116 HG12 0.00 -0.00 -0.13 -0.04 1.49 1.32 1obzA1 ILE 116 HG13 -0.00 -0.10 -0.46 -0.04 1.21 0.61 1obzA1 ILE 116 HG23 0.01 -0.00 -0.19 -0.04 0.93 0.70 1obzA1 ILE 116 HD13 0.00 0.01 -0.08 -0.04 0.88 0.77 1obzA1 LEU 117 H 0.01 0.78 0.31 -0.55 8.37 8.92 1obzA1 LEU 117 HA 0.00 0.17 0.80 -0.75 4.35 4.57 1obzA1 LEU 117 HB2 0.01 0.00 0.03 -0.04 1.64 1.64 1obzA1 LEU 117 HB3 0.01 0.00 -0.16 -0.04 1.64 1.45 1obzA1 LEU 117 HG 0.01 0.10 -0.16 -0.04 1.64 1.54 1obzA1 LEU 117 HD13 0.01 -0.04 -0.22 -0.04 0.93 0.64 1obzA1 LEU 117 HD23 0.02 -0.03 -0.21 -0.04 0.89 0.62 1obzA1 CYS 118 H 0.00 0.19 0.16 -0.55 8.50 8.31 1obzA1 CYS 118 HA -0.00 0.28 1.03 -0.75 4.58 5.13 1obzA1 CYS 118 HB2 -0.00 -0.04 -0.00 -0.04 2.97 2.89 1obzA1 CYS 118 HB3 -0.00 -0.05 0.16 -0.04 2.97 3.03 1obzA1 LYS 119 H -0.01 0.70 0.24 -0.55 8.42 8.80 1obzA1 LYS 119 HA -0.00 -0.01 0.32 -0.75 4.32 3.88 1obzA1 LYS 119 HB2 -0.02 -0.01 0.10 -0.04 1.87 1.89 1obzA1 LYS 119 HB3 -0.01 -0.11 -0.12 -0.04 1.79 1.50 1obzA1 LYS 119 HG2 -0.01 -0.11 -0.22 -0.04 1.46 1.08 1obzA1 LYS 119 HG3 -0.01 0.07 -0.12 -0.04 1.46 1.36 1obzA1 LYS 119 HD2 -0.04 -0.03 0.03 -0.04 1.69 1.62 1obzA1 LYS 119 HD3 -0.02 0.10 -0.02 -0.04 1.68 1.70 1obzA1 LYS 119 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.90 1obzA1 LYS 119 HE3 -0.02 -0.08 -0.24 -0.04 2.99 2.61 1obzA1 ASP 120 H 0.00 0.56 0.31 -0.55 8.40 8.72 1obzA1 ASP 120 HA -0.00 0.21 0.72 -0.75 4.63 4.81 1obzA1 ASP 120 HB2 0.00 -0.09 0.25 -0.04 2.71 2.83 1obzA1 ASP 120 HB3 0.00 0.10 0.18 -0.04 2.70 2.94 1obzA1 GLN 121 H -0.00 0.15 0.17 -0.55 8.47 8.24 1obzA1 GLN 121 HA -0.01 0.14 0.49 -0.75 4.36 4.22 1obzA1 GLN 121 HB2 -0.00 -0.02 0.19 -0.04 2.15 2.28 1obzA1 GLN 121 HB3 -0.00 0.02 -0.01 -0.04 2.02 1.99 1obzA1 GLN 121 HG2 -0.01 0.04 0.09 -0.04 2.40 2.48 1obzA1 GLN 121 HG3 -0.00 0.01 0.07 -0.04 2.39 2.43 1obzA1 GLN 121 HE21 -0.00 -0.00 -0.01 -0.04 6.97 6.92 1obzA1 GLN 121 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.65 1obzA1 ASP 122 H -0.00 0.02 -0.15 -0.55 8.40 7.72 1obzA1 ASP 122 HA -0.00 0.18 0.44 -0.75 4.63 4.50 1obzA1 ASP 122 HB2 0.00 -0.09 0.00 -0.04 2.71 2.59 1obzA1 ASP 122 HB3 0.00 0.06 0.13 -0.04 2.70 2.85 1obzA1 GLY 123 H -0.01 0.39 -0.71 -0.55 8.43 7.55 1obzA1 GLY 123 HA2 -0.02 0.13 0.23 -0.51 4.01 3.84 1obzA1 GLY 123 HA3 -0.02 0.13 0.48 -0.51 4.01 4.09 1obzA1 LYS 124 H 0.00 -0.07 -0.14 -0.55 8.42 7.66 1obzA1 LYS 124 HA 0.01 0.29 0.72 -0.75 4.32 4.58 1obzA1 LYS 124 HB2 0.01 -0.06 -0.02 -0.04 1.87 1.77 1obzA1 LYS 124 HB3 0.02 -0.18 0.07 -0.04 1.79 1.66 1obzA1 LYS 124 HG2 0.02 0.07 -0.10 -0.04 1.46 1.41 1obzA1 LYS 124 HG3 0.01 0.17 -0.37 -0.04 1.46 1.23 1obzA1 LYS 124 HD2 0.02 -0.06 -0.05 -0.04 1.69 1.56 1obzA1 LYS 124 HD3 0.03 -0.04 -0.02 -0.04 1.68 1.61 1obzA1 LYS 124 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 1obzA1 LYS 124 HE3 0.01 0.18 -0.03 -0.04 2.99 3.11 1obzA1 ILE 125 H 0.03 0.10 0.18 -0.55 8.25 8.01 1obzA1 ILE 125 HA 0.02 0.26 0.98 -0.75 4.18 4.69 1obzA1 ILE 125 HB 0.02 -0.05 -0.02 -0.04 1.89 1.80 1obzA1 ILE 125 HG12 0.03 0.10 -0.02 -0.04 1.49 1.56 1obzA1 ILE 125 HG13 0.04 -0.13 -0.13 -0.04 1.21 0.95 1obzA1 ILE 125 HG23 0.01 0.06 -0.31 -0.04 0.93 0.65 1obzA1 ILE 125 HD13 0.03 0.02 -0.14 -0.04 0.88 0.75 1obzA1 GLY 126 H 0.03 0.05 0.13 -0.55 8.43 8.10 1obzA1 GLY 126 HA2 0.03 0.08 0.29 -0.51 4.01 3.90 1obzA1 GLY 126 HA3 0.03 0.08 0.38 -0.51 4.01 3.99 1obzA1 LEU 127 H 0.05 0.12 0.07 -0.55 8.37 8.07 1obzA1 LEU 127 HA 0.05 0.32 0.96 -0.75 4.35 4.94 1obzA1 LEU 127 HB2 0.04 0.01 -0.35 -0.04 1.64 1.30 1obzA1 LEU 127 HB3 0.05 -0.03 -0.08 -0.04 1.64 1.54 1obzA1 LEU 127 HG 0.05 -0.03 -0.38 -0.04 1.64 1.24 1obzA1 LEU 127 HD13 0.04 0.02 -0.10 -0.04 0.93 0.84 1obzA1 LEU 127 HD23 0.03 0.01 -0.19 -0.04 0.89 0.70 1obzA1 ARG 128 H 0.06 0.57 0.32 -0.55 8.46 8.85 1obzA1 ARG 128 HA 0.06 0.16 0.79 -0.75 4.34 4.59 1obzA1 ARG 128 HB2 0.04 0.03 0.01 -0.04 1.90 1.94 1obzA1 ARG 128 HB3 0.06 -0.07 0.10 -0.04 1.80 1.84 1obzA1 ARG 128 HG2 0.03 0.06 -0.23 -0.04 1.67 1.49 1obzA1 ARG 128 HG3 -0.01 0.02 0.06 -0.04 1.67 1.70 1obzA1 ARG 128 HD2 0.02 -0.00 -0.05 -0.04 3.22 3.14 1obzA1 ARG 128 HD3 0.05 -0.02 -0.13 -0.04 3.22 3.08 1obzA1 LEU 129 H 0.06 0.20 0.11 -0.55 8.37 8.19 1obzA1 LEU 129 HA 0.05 0.28 0.96 -0.75 4.35 4.89 1obzA1 LEU 129 HB2 0.10 -0.02 -0.04 -0.04 1.64 1.64 1obzA1 LEU 129 HB3 0.08 0.02 -0.06 -0.04 1.64 1.64 1obzA1 LEU 129 HG 0.08 -0.07 -0.31 -0.04 1.64 1.30 1obzA1 LEU 129 HD13 0.10 0.01 -0.19 -0.04 0.93 0.82 1obzA1 LEU 129 HD23 0.03 0.01 -0.28 -0.04 0.89 0.60 1obzA1 LYS 130 H 0.08 0.57 0.30 -0.55 8.42 8.82 1obzA1 LYS 130 HA 0.06 0.05 0.89 -0.75 4.32 4.56 1obzA1 LYS 130 HB2 0.05 0.02 -0.21 -0.04 1.87 1.69 1obzA1 LYS 130 HB3 0.05 0.03 -0.06 -0.04 1.79 1.77 1obzA1 LYS 130 HG2 0.03 0.09 -0.41 -0.04 1.46 1.13 1obzA1 LYS 130 HG3 0.04 -0.04 0.03 -0.04 1.46 1.45 1obzA1 LYS 130 HD2 0.05 -0.01 -0.07 -0.04 1.69 1.62 1obzA1 LYS 130 HD3 0.01 -0.01 -0.11 -0.04 1.68 1.53 1obzA1 LYS 130 HE2 0.02 0.06 -0.04 -0.04 2.99 2.98 1obzA1 LYS 130 HE3 0.04 -0.00 -0.01 -0.04 2.99 2.97 1obzA1 SER 131 H 0.07 0.02 0.17 -0.55 8.46 8.17 1obzA1 SER 131 HA 0.11 0.40 0.83 -0.75 4.49 5.08 1obzA1 SER 131 HB2 0.10 0.05 0.11 -0.04 3.95 4.18 1obzA1 SER 131 HB3 0.06 -0.14 0.24 -0.04 3.93 4.05 1obzA1 ILE 132 H 0.16 0.59 0.16 -0.55 8.25 8.61 1obzA1 ILE 132 HA -0.07 0.11 0.75 -0.75 4.18 4.21 1obzA1 ILE 132 HB -0.51 0.02 -0.03 -0.04 1.89 1.33 1obzA1 ILE 132 HG12 -0.12 0.06 -0.16 -0.04 1.49 1.23 1obzA1 ILE 132 HG13 -0.05 -0.02 -0.62 -0.04 1.21 0.48 1obzA1 ILE 132 HG23 -0.77 0.01 -0.10 -0.04 0.93 0.03 1obzA1 ILE 132 HD13 -0.42 -0.00 -0.10 -0.04 0.88 0.31 1obzA1 ASP 133 H -0.06 0.18 0.09 -0.55 8.40 8.07 1obzA1 ASP 133 HA -0.02 0.05 0.32 -0.75 4.63 4.23 1obzA1 ASP 133 HB2 -0.06 0.13 -0.27 -0.04 2.71 2.47 1obzA1 ASP 133 HB3 -0.01 0.05 0.17 -0.04 2.70 2.87 1obzA1 ASN 134 H 0.03 0.03 -0.27 -0.55 8.53 7.78 1obzA1 ASN 134 HA 0.04 0.02 0.25 -0.75 4.76 4.32 1obzA1 ASN 134 HB2 0.02 0.17 -0.21 -0.04 2.88 2.82 1obzA1 ASN 134 HB3 0.01 -0.06 0.24 -0.04 2.79 2.94 1obzA1 ASN 134 HD21 0.02 0.01 -0.04 -0.04 7.03 6.99 1obzA1 ASN 134 HD22 0.02 0.01 -0.18 -0.04 7.74 7.55 1obzA1 GLY 135 H 0.11 0.53 -0.41 -0.55 8.43 8.11 1obzA1 GLY 135 HA2 -0.09 0.12 0.63 -0.51 4.01 4.15 1obzA1 GLY 135 HA3 -0.03 0.06 0.33 -0.51 4.01 3.87 1obzA1 ILE 136 H -0.29 0.29 0.16 -0.55 8.25 7.86 1obzA1 ILE 136 HA 0.07 0.22 0.86 -0.75 4.18 4.57 1obzA1 ILE 136 HB -0.18 0.12 0.11 -0.04 1.89 1.90 1obzA1 ILE 136 HG12 -0.04 0.03 -0.42 -0.04 1.49 1.02 1obzA1 ILE 136 HG13 0.06 -0.02 -0.12 -0.04 1.21 1.09 1obzA1 ILE 136 HG23 0.01 -0.04 -0.20 -0.04 0.93 0.65 1obzA1 ILE 136 HD13 0.17 0.03 -0.30 -0.04 0.88 0.73 1obzA1 PHE 137 H 0.16 0.52 0.32 -0.55 8.34 8.79 1obzA1 PHE 137 HA -0.09 0.31 1.06 -0.75 4.62 5.15 1obzA1 PHE 137 HB2 -0.10 -0.03 -0.02 -0.04 3.15 2.96 1obzA1 PHE 137 HB3 -0.15 0.06 -0.07 -0.04 3.06 2.86 1obzA1 PHE 137 HD2 -0.08 0.07 -0.28 -0.04 7.28 6.94 1obzA1 PHE 137 HE2 -0.16 0.09 -0.09 -0.04 7.38 7.18 1obzA1 PHE 137 HZ -0.03 0.02 -0.07 -0.04 7.32 7.20 1obzA1 VAL 138 H -0.01 0.70 0.22 -0.55 8.24 8.60 1obzA1 VAL 138 HA 0.01 0.07 0.58 -0.75 4.13 4.04 1obzA1 VAL 138 HB -0.02 0.04 0.16 -0.04 2.12 2.26 1obzA1 VAL 138 HG13 0.04 -0.04 -0.44 -0.04 0.97 0.50 1obzA1 VAL 138 HG23 -0.02 0.01 -0.11 -0.04 0.95 0.80 1obzA1 GLN 139 H 0.04 0.67 0.39 -0.55 8.47 9.02 1obzA1 GLN 139 HA -0.11 0.13 0.79 -0.75 4.36 4.41 1obzA1 GLN 139 HB2 0.03 -0.00 -0.21 -0.04 2.15 1.92 1obzA1 GLN 139 HB3 0.06 0.04 -0.22 -0.04 2.02 1.86 1obzA1 GLN 139 HG2 0.08 -0.01 -0.15 -0.04 2.40 2.28 1obzA1 GLN 139 HG3 0.14 -0.01 -0.20 -0.04 2.39 2.29 1obzA1 GLN 139 HE21 0.24 0.00 -0.01 -0.04 6.97 7.17 1obzA1 GLN 139 HE22 0.16 -0.01 -0.03 -0.04 7.69 7.77 1obzA1 LEU 140 H 0.09 0.27 0.18 -0.55 8.37 8.37 1obzA1 LEU 140 HA 0.18 0.11 0.44 -0.75 4.35 4.33 1obzA1 LEU 140 HB2 0.11 0.13 -0.15 -0.04 1.64 1.70 1obzA1 LEU 140 HB3 0.08 -0.11 -0.01 -0.04 1.64 1.55 1obzA1 LEU 140 HG 0.06 -0.03 -0.38 -0.04 1.64 1.25 1obzA1 LEU 140 HD13 0.07 -0.00 -0.05 -0.04 0.93 0.90 1obzA1 LEU 140 HD23 0.05 -0.00 -0.10 -0.04 0.89 0.79 1obzA1 VAL 141 H 0.10 0.24 0.02 -0.55 8.24 8.05 1obzA1 VAL 141 HA 0.06 0.26 1.03 -0.75 4.13 4.72 1obzA1 VAL 141 HB 0.07 -0.02 0.06 -0.04 2.12 2.18 1obzA1 VAL 141 HG13 0.04 0.09 -0.20 -0.04 0.97 0.86 1obzA1 VAL 141 HG23 0.07 0.00 -0.44 -0.04 0.95 0.54 1obzA1 GLN 142 H 0.04 0.67 0.21 -0.55 8.47 8.85 1obzA1 GLN 142 HA 0.03 0.03 0.46 -0.75 4.36 4.12 1obzA1 GLN 142 HB2 0.03 -0.07 0.12 -0.04 2.15 2.19 1obzA1 GLN 142 HB3 0.02 0.11 0.00 -0.04 2.02 2.11 1obzA1 GLN 142 HG2 0.04 0.01 -0.13 -0.04 2.40 2.28 1obzA1 GLN 142 HG3 0.03 -0.04 -0.02 -0.04 2.39 2.31 1obzA1 GLN 142 HE21 0.03 0.03 -0.12 -0.04 6.97 6.87 1obzA1 GLN 142 HE22 0.04 -0.03 -0.25 -0.04 7.69 7.41 1obzA1 ALA 143 H 0.02 0.09 0.15 -0.55 8.40 8.11 1obzA1 ALA 143 HA 0.02 0.06 0.49 -0.75 4.34 4.15 1obzA1 ALA 143 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 1obzA1 ASN 144 H 0.01 0.14 0.17 -0.55 8.53 8.30 1obzA1 ASN 144 HA 0.01 0.04 0.36 -0.75 4.76 4.41 1obzA1 ASN 144 HB2 0.01 0.08 -0.22 -0.04 2.88 2.70 1obzA1 ASN 144 HB3 0.01 0.02 0.15 -0.04 2.79 2.92 1obzA1 ASN 144 HD21 0.01 0.02 -0.02 -0.04 7.03 7.00 1obzA1 ASN 144 HD22 0.01 0.01 -0.12 -0.04 7.74 7.60 1obzA1 SER 145 H 0.02 0.04 -0.09 -0.55 8.46 7.88 1obzA1 SER 145 HA 0.01 0.24 0.78 -0.75 4.49 4.77 1obzA1 SER 145 HB2 0.02 0.01 -0.03 -0.04 3.95 3.91 1obzA1 SER 145 HB3 0.02 0.08 -0.25 -0.04 3.93 3.74 1obzA1 PRO 146 HA 0.01 0.08 0.57 -0.51 4.44 4.60 1obzA1 PRO 146 HB2 0.01 -0.04 0.12 -0.04 2.28 2.33 1obzA1 PRO 146 HB3 0.01 0.18 0.14 -0.04 2.02 2.30 1obzA1 PRO 146 HG2 0.01 0.09 0.25 -0.04 2.03 2.34 1obzA1 PRO 146 HG3 0.01 0.12 0.11 -0.04 2.03 2.23 1obzA1 PRO 146 HD2 0.02 0.00 -0.05 -0.04 3.68 3.61 1obzA1 PRO 146 HD3 0.01 0.15 0.14 -0.04 3.65 3.91 1obzA1 ALA 147 H 0.02 0.48 -0.09 -0.55 8.40 8.26 1obzA1 ALA 147 HA 0.02 0.06 0.40 -0.75 4.34 4.06 1obzA1 ALA 147 HB3 0.03 0.00 -0.06 -0.04 1.41 1.34 1obzA1 SER 148 H 0.02 0.09 -0.15 -0.55 8.46 7.88 1obzA1 SER 148 HA 0.02 0.17 0.46 -0.75 4.49 4.39 1obzA1 SER 148 HB2 0.02 0.03 0.09 -0.04 3.95 4.05 1obzA1 SER 148 HB3 0.02 0.19 0.08 -0.04 3.93 4.17 1obzA1 LEU 149 H 0.01 0.47 -0.31 -0.55 8.37 8.00 1obzA1 LEU 149 HA 0.01 0.01 0.35 -0.75 4.35 3.97 1obzA1 LEU 149 HB2 0.01 0.01 0.06 -0.04 1.64 1.68 1obzA1 LEU 149 HB3 0.01 0.14 0.14 -0.04 1.64 1.88 1obzA1 LEU 149 HG 0.00 0.02 -0.12 -0.04 1.64 1.51 1obzA1 LEU 149 HD13 0.01 -0.01 0.03 -0.04 0.93 0.91 1obzA1 LEU 149 HD23 0.00 -0.01 0.00 -0.04 0.89 0.85 1obzA1 VAL 150 H 0.01 0.27 -0.27 -0.55 8.24 7.69 1obzA1 VAL 150 HA 0.00 0.17 0.70 -0.75 4.13 4.24 1obzA1 VAL 150 HB 0.00 -0.04 0.13 -0.04 2.12 2.17 1obzA1 VAL 150 HG13 0.00 0.02 -0.05 -0.04 0.97 0.90 1obzA1 VAL 150 HG23 0.00 -0.00 -0.10 -0.04 0.95 0.81 1obzA1 GLY 151 H 0.01 0.31 -0.45 -0.55 8.43 7.75 1obzA1 GLY 151 HA2 0.01 0.07 0.23 -0.51 4.01 3.81 1obzA1 GLY 151 HA3 0.01 0.05 0.26 -0.51 4.01 3.82 1obzA1 LEU 152 H 0.01 0.28 -0.13 -0.55 8.37 7.98 1obzA1 LEU 152 HA 0.01 0.02 0.47 -0.75 4.35 4.10 1obzA1 LEU 152 HB2 0.02 -0.01 -0.11 -0.04 1.64 1.50 1obzA1 LEU 152 HB3 0.02 -0.07 -0.12 -0.04 1.64 1.43 1obzA1 LEU 152 HG 0.01 0.08 -0.09 -0.04 1.64 1.59 1obzA1 LEU 152 HD13 0.01 -0.03 -0.13 -0.04 0.93 0.74 1obzA1 LEU 152 HD23 -0.01 0.01 -0.15 -0.04 0.89 0.69 1obzA1 ARG 153 H 0.03 0.16 0.16 -0.55 8.46 8.25 1obzA1 ARG 153 HA 0.08 0.13 0.74 -0.75 4.34 4.53 1obzA1 ARG 153 HB2 0.06 -0.04 -0.03 -0.04 1.90 1.84 1obzA1 ARG 153 HB3 0.10 0.04 -0.03 -0.04 1.80 1.87 1obzA1 ARG 153 HG2 0.05 0.01 -0.12 -0.04 1.67 1.58 1obzA1 ARG 153 HG3 0.04 0.22 -0.39 -0.04 1.67 1.49 1obzA1 ARG 153 HD2 0.06 -0.04 -0.07 -0.04 3.22 3.13 1obzA1 ARG 153 HD3 0.03 0.00 -0.07 -0.04 3.22 3.15 1obzA1 PHE 154 H 0.23 0.13 0.03 -0.55 8.34 8.18 1obzA1 PHE 154 HA 0.07 0.07 0.22 -0.75 4.62 4.22 1obzA1 PHE 154 HB2 0.04 -0.04 0.03 -0.04 3.15 3.14 1obzA1 PHE 154 HB3 0.04 -0.01 0.08 -0.04 3.06 3.13 1obzA1 PHE 154 HD2 0.06 0.06 -0.21 -0.04 7.28 7.15 1obzA1 PHE 154 HE2 0.05 0.02 -0.04 -0.04 7.38 7.37 1obzA1 PHE 154 HZ 0.04 -0.03 -0.03 -0.04 7.32 7.26 1obzA1 GLY 155 H -0.44 0.64 0.30 -0.55 8.43 8.38 1obzA1 GLY 155 HA2 -0.13 0.02 0.34 -0.51 4.01 3.73 1obzA1 GLY 155 HA3 0.03 0.09 0.55 -0.51 4.01 4.17 1obzA1 ASP 156 H 0.01 0.53 -0.08 -0.55 8.40 8.31 1obzA1 ASP 156 HA -0.02 0.01 0.71 -0.75 4.63 4.57 1obzA1 ASP 156 HB2 -0.02 -0.04 0.15 -0.04 2.71 2.75 1obzA1 ASP 156 HB3 -0.06 0.06 -0.06 -0.04 2.70 2.60 1obzA1 GLN 157 H -0.17 0.69 0.36 -0.55 8.47 8.81 1obzA1 GLN 157 HA -0.79 0.21 1.08 -0.75 4.36 4.10 1obzA1 GLN 157 HB2 -0.52 0.04 0.11 -0.04 2.15 1.74 1obzA1 GLN 157 HB3 -0.33 -0.06 0.20 -0.04 2.02 1.79 1obzA1 GLN 157 HG2 -0.52 -0.01 -0.20 -0.04 2.40 1.64 1obzA1 GLN 157 HG3 -1.43 0.03 0.03 -0.04 2.39 0.98 1obzA1 GLN 157 HE21 -0.13 0.02 -0.01 -0.04 6.97 6.81 1obzA1 GLN 157 HE22 -0.27 -0.04 -0.01 -0.04 7.69 7.33 1obzA1 VAL 158 H -0.41 0.79 0.27 -0.55 8.24 8.34 1obzA1 VAL 158 HA -0.17 0.16 0.87 -0.75 4.13 4.23 1obzA1 VAL 158 HB -0.17 -0.04 0.04 -0.04 2.12 1.90 1obzA1 VAL 158 HG13 -0.10 -0.02 -0.19 -0.04 0.97 0.61 1obzA1 VAL 158 HG23 -0.10 -0.00 -0.24 -0.04 0.95 0.56 1obzA1 LEU 159 H -0.17 0.67 0.37 -0.55 8.37 8.69 1obzA1 LEU 159 HA -0.24 0.07 0.62 -0.75 4.35 4.04 1obzA1 LEU 159 HB2 -0.13 0.00 0.03 -0.04 1.64 1.50 1obzA1 LEU 159 HB3 -0.15 -0.02 0.02 -0.04 1.64 1.45 1obzA1 LEU 159 HG -0.15 0.01 -0.09 -0.04 1.64 1.37 1obzA1 LEU 159 HD13 -0.10 0.01 -0.07 -0.04 0.93 0.73 1obzA1 LEU 159 HD23 -0.19 -0.00 -0.12 -0.04 0.89 0.53 1obzA1 GLN 160 H -0.15 0.29 0.22 -0.55 8.47 8.29 1obzA1 GLN 160 HA -0.25 0.35 0.70 -0.75 4.36 4.41 1obzA1 GLN 160 HB2 -0.09 -0.09 -0.08 -0.04 2.15 1.85 1obzA1 GLN 160 HB3 -0.07 -0.13 -0.31 -0.04 2.02 1.47 1obzA1 GLN 160 HG2 -0.07 0.08 -0.38 -0.04 2.40 1.99 1obzA1 GLN 160 HG3 -0.14 0.07 -0.46 -0.04 2.39 1.82 1obzA1 GLN 160 HE21 -0.10 0.00 -0.10 -0.04 6.97 6.73 1obzA1 GLN 160 HE22 -0.12 -0.00 -0.10 -0.04 7.69 7.43 1obzA1 ILE 161 H -0.11 0.64 0.12 -0.55 8.25 8.35 1obzA1 ILE 161 HA 0.01 0.23 0.92 -0.75 4.18 4.58 1obzA1 ILE 161 HB 0.26 0.03 0.06 -0.04 1.89 2.20 1obzA1 ILE 161 HG12 0.04 0.03 -0.02 -0.04 1.49 1.50 1obzA1 ILE 161 HG13 -0.04 -0.09 -0.42 -0.04 1.21 0.62 1obzA1 ILE 161 HG23 0.12 0.02 -0.15 -0.04 0.93 0.88 1obzA1 ILE 161 HD13 0.23 -0.00 -0.12 -0.04 0.88 0.95 1obzA1 ASN 162 H 0.03 0.83 0.22 -0.55 8.53 9.06 1obzA1 ASN 162 HA 0.03 -0.02 0.33 -0.75 4.76 4.36 1obzA1 ASN 162 HB2 0.08 0.12 -0.02 -0.04 2.88 3.03 1obzA1 ASN 162 HB3 0.06 0.02 0.26 -0.04 2.79 3.08 1obzA1 ASN 162 HD21 0.06 0.10 0.07 -0.04 7.03 7.22 1obzA1 ASN 162 HD22 0.08 0.03 -0.01 -0.04 7.74 7.80 1obzA1 GLY 163 H -0.00 0.04 -0.39 -0.55 8.43 7.53 1obzA1 GLY 163 HA2 -0.02 -0.03 0.17 -0.51 4.01 3.62 1obzA1 GLY 163 HA3 0.01 0.11 0.29 -0.51 4.01 3.90 1obzA1 GLU 164 H 0.05 0.48 -0.60 -0.55 8.60 7.99 1obzA1 GLU 164 HA 0.05 0.09 0.69 -0.75 4.29 4.36 1obzA1 GLU 164 HB2 0.24 0.26 0.12 -0.04 2.09 2.67 1obzA1 GLU 164 HB3 0.39 0.04 -0.17 -0.04 1.99 2.21 1obzA1 GLU 164 HG2 0.15 -0.03 0.03 -0.04 2.34 2.45 1obzA1 GLU 164 HG3 0.13 0.06 0.00 -0.04 2.34 2.49 1obzA1 ASN 165 H -0.04 0.13 0.17 -0.55 8.53 8.25 1obzA1 ASN 165 HA -0.25 0.17 0.48 -0.75 4.76 4.40 1obzA1 ASN 165 HB2 -0.10 0.02 0.16 -0.04 2.88 2.92 1obzA1 ASN 165 HB3 -0.19 -0.10 0.10 -0.04 2.79 2.56 1obzA1 ASN 165 HD21 -0.04 0.01 0.05 -0.04 7.03 7.01 1obzA1 ASN 165 HD22 -0.04 0.00 0.06 -0.04 7.74 7.73 1obzA1 CYS 166 H -0.53 0.61 0.30 -0.55 8.50 8.34 1obzA1 CYS 166 HA -2.68 0.12 0.57 -0.75 4.58 1.83 1obzA1 CYS 166 HB2 -0.48 0.16 0.06 -0.04 2.97 2.67 1obzA1 CYS 166 HB3 -0.55 -0.12 0.02 -0.04 2.97 2.28 1obzA1 ALA 167 H -0.38 0.02 -0.14 -0.55 8.40 7.35 1obzA1 ALA 167 HA -0.17 0.18 0.43 -0.75 4.34 4.02 1obzA1 ALA 167 HB3 -0.10 0.00 0.12 -0.04 1.41 1.38 1obzA1 GLY 168 H -0.02 0.51 0.19 -0.55 8.43 8.56 1obzA1 GLY 168 HA2 0.06 -0.08 0.33 -0.51 4.01 3.81 1obzA1 GLY 168 HA3 0.09 0.06 0.36 -0.51 4.01 4.00 1obzA1 TRP 169 H 0.13 0.58 -0.41 -0.55 7.97 7.73 1obzA1 TRP 169 HA 0.00 -0.01 0.33 -0.75 4.62 4.19 1obzA1 TRP 169 HB2 -0.00 0.05 -0.00 -0.04 3.23 3.23 1obzA1 TRP 169 HB3 0.01 -0.07 -0.07 -0.04 3.23 3.06 1obzA1 TRP 169 HD1 -0.00 -0.02 -0.23 -0.04 7.22 6.93 1obzA1 TRP 169 HE1 -0.01 -0.01 -0.04 -0.04 10.20 10.10 1obzA1 TRP 169 HE3 -0.00 -0.10 -0.11 -0.04 7.59 7.34 1obzA1 TRP 169 HZ2 -0.01 -0.03 -0.14 -0.04 7.44 7.23 1obzA1 TRP 169 HZ3 -0.01 -0.04 -0.09 -0.04 7.13 6.96 1obzA1 TRP 169 HH2 -0.01 0.03 -0.09 -0.04 7.19 7.08 1obzA1 SER 170 H 0.12 0.09 0.19 -0.55 8.46 8.31 1obzA1 SER 170 HA 0.10 0.17 0.72 -0.75 4.49 4.72 1obzA1 SER 170 HB2 0.04 -0.03 0.20 -0.04 3.95 4.12 1obzA1 SER 170 HB3 0.05 0.17 0.18 -0.04 3.93 4.29 1obzA1 SER 171 H 0.07 0.20 0.19 -0.55 8.46 8.37 1obzA1 SER 171 HA 0.10 0.11 0.37 -0.75 4.49 4.32 1obzA1 SER 171 HB2 0.03 -0.00 0.19 -0.04 3.95 4.13 1obzA1 SER 171 HB3 0.04 0.19 0.14 -0.04 3.93 4.26 1obzA1 ASP 172 H 0.04 0.08 -0.11 -0.55 8.40 7.87 1obzA1 ASP 172 HA 0.07 0.11 0.35 -0.75 4.63 4.41 1obzA1 ASP 172 HB2 0.02 0.03 0.10 -0.04 2.71 2.82 1obzA1 ASP 172 HB3 0.01 -0.03 0.07 -0.04 2.70 2.71 1obzA1 LYS 173 H -0.00 0.03 -0.25 -0.55 8.42 7.64 1obzA1 LYS 173 HA -0.16 0.08 0.34 -0.75 4.32 3.83 1obzA1 LYS 173 HB2 -0.18 -0.03 0.10 -0.04 1.87 1.73 1obzA1 LYS 173 HB3 -0.14 0.06 0.09 -0.04 1.79 1.76 1obzA1 LYS 173 HG2 -1.20 0.05 -0.25 -0.04 1.46 0.02 1obzA1 LYS 173 HG3 -0.54 -0.00 0.01 -0.04 1.46 0.88 1obzA1 LYS 173 HD2 -0.36 -0.02 0.00 -0.04 1.69 1.27 1obzA1 LYS 173 HD3 -0.80 -0.01 -0.02 -0.04 1.68 0.81 1obzA1 LYS 173 HE2 -1.74 0.05 -0.07 -0.04 2.99 1.20 1obzA1 LYS 173 HE3 -0.61 -0.01 -0.04 -0.04 2.99 2.29 1obzA1 ALA 174 H 0.10 0.45 -0.33 -0.55 8.40 8.07 1obzA1 ALA 174 HA 0.21 0.06 0.29 -0.75 4.34 4.15 1obzA1 ALA 174 HB3 0.28 0.03 -0.02 -0.04 1.41 1.66 1obzA1 HIS 175 H 0.16 0.49 -0.18 -0.55 8.41 8.34 1obzA1 HIS 175 HA 0.03 -0.02 0.37 -0.75 4.63 4.25 1obzA1 HIS 175 HB2 0.03 0.01 0.13 -0.04 3.26 3.39 1obzA1 HIS 175 HB3 0.00 0.13 0.18 -0.04 3.20 3.47 1obzA1 HIS 175 HD2 0.02 -0.02 0.07 -0.04 6.97 7.00 1obzA1 HIS 175 HE1 0.01 0.00 -0.02 -0.04 7.75 7.70 1obzA1 LYS 176 H 0.00 0.52 -0.16 -0.55 8.42 8.23 1obzA1 LYS 176 HA -0.15 0.02 0.38 -0.75 4.32 3.81 1obzA1 LYS 176 HB2 -0.11 0.08 0.17 -0.04 1.87 1.97 1obzA1 LYS 176 HB3 -0.10 -0.01 -0.00 -0.04 1.79 1.64 1obzA1 LYS 176 HG2 -0.06 -0.01 0.02 -0.04 1.46 1.37 1obzA1 LYS 176 HG3 -0.01 0.02 0.03 -0.04 1.46 1.46 1obzA1 LYS 176 HD2 -0.06 -0.04 -0.08 -0.04 1.69 1.46 1obzA1 LYS 176 HD3 -0.06 0.01 -0.03 -0.04 1.68 1.57 1obzA1 LYS 176 HE2 -0.02 -0.05 -0.05 -0.04 2.99 2.83 1obzA1 LYS 176 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.92 1obzA1 VAL 177 H -0.13 0.59 -0.13 -0.55 8.24 8.02 1obzA1 VAL 177 HA -0.10 0.01 0.36 -0.75 4.13 3.65 1obzA1 VAL 177 HB -0.01 0.12 0.12 -0.04 2.12 2.31 1obzA1 VAL 177 HG13 0.14 -0.01 -0.16 -0.04 0.97 0.89 1obzA1 VAL 177 HG23 -0.65 0.04 -0.01 -0.04 0.95 0.29 1obzA1 LEU 178 H 0.00 0.42 -0.23 -0.55 8.37 8.01 1obzA1 LEU 178 HA 0.03 0.02 0.43 -0.75 4.35 4.08 1obzA1 LEU 178 HB2 0.00 0.14 0.14 -0.04 1.64 1.88 1obzA1 LEU 178 HB3 0.02 -0.06 -0.01 -0.04 1.64 1.55 1obzA1 LEU 178 HG 0.10 0.17 -0.01 -0.04 1.64 1.86 1obzA1 LEU 178 HD13 0.09 -0.05 -0.10 -0.04 0.93 0.83 1obzA1 LEU 178 HD23 0.07 -0.02 -0.09 -0.04 0.89 0.81 1obzA1 LYS 179 H -0.11 0.40 -0.14 -0.55 8.42 8.02 1obzA1 LYS 179 HA -0.07 0.07 0.50 -0.75 4.32 4.07 1obzA1 LYS 179 HB2 -0.16 0.07 0.19 -0.04 1.87 1.93 1obzA1 LYS 179 HB3 -0.11 -0.04 0.04 -0.04 1.79 1.63 1obzA1 LYS 179 HG2 -0.16 -0.01 0.05 -0.04 1.46 1.30 1obzA1 LYS 179 HG3 -0.37 0.11 0.07 -0.04 1.46 1.23 1obzA1 LYS 179 HD2 -0.53 -0.08 -0.03 -0.04 1.69 1.00 1obzA1 LYS 179 HD3 -0.30 -0.03 -0.04 -0.04 1.68 1.27 1obzA1 LYS 179 HE2 -0.09 0.07 0.02 -0.04 2.99 2.94 1obzA1 LYS 179 HE3 -0.07 -0.04 -0.00 -0.04 2.99 2.83 1obzA1 GLN 180 H -0.05 0.35 -0.27 -0.55 8.47 7.96 1obzA1 GLN 180 HA -0.02 0.07 0.48 -0.75 4.36 4.14 1obzA1 GLN 180 HB2 -0.04 0.04 0.05 -0.04 2.15 2.16 1obzA1 GLN 180 HB3 -0.01 -0.09 0.07 -0.04 2.02 1.94 1obzA1 GLN 180 HG2 -0.04 -0.04 -0.04 -0.04 2.40 2.24 1obzA1 GLN 180 HG3 -0.07 0.22 0.01 -0.04 2.39 2.51 1obzA1 GLN 180 HE21 -0.08 -0.05 -0.06 -0.04 6.97 6.73 1obzA1 GLN 180 HE22 -0.08 -0.04 -0.09 -0.04 7.69 7.44 1obzA1 ALA 181 H 0.00 0.24 -0.39 -0.55 8.40 7.71 1obzA1 ALA 181 HA 0.06 -0.12 0.28 -0.75 4.34 3.80 1obzA1 ALA 181 HB3 0.04 0.03 0.05 -0.04 1.41 1.49 1obzA1 PHE 182 H 0.20 -0.00 0.21 -0.55 8.34 8.20 1obzA1 PHE 182 HA -0.01 0.07 0.53 -0.75 4.62 4.46 1obzA1 PHE 182 HB2 -0.00 0.03 0.18 -0.04 3.15 3.31 1obzA1 PHE 182 HB3 0.00 -0.05 0.17 -0.04 3.06 3.14 1obzA1 PHE 182 HD2 -0.00 0.02 -0.02 -0.04 7.28 7.23 1obzA1 PHE 182 HE2 -0.00 -0.02 0.01 -0.04 7.38 7.32 1obzA1 PHE 182 HZ -0.00 -0.02 0.01 -0.04 7.32 7.27 1obzA1 GLY 183 H -0.58 0.10 0.22 -0.55 8.43 7.63 1obzA1 GLY 183 HA2 -0.43 -0.02 0.34 -0.51 4.01 3.39 1obzA1 GLY 183 HA3 -0.24 0.02 0.41 -0.51 4.01 3.69 1obzA1 GLU 184 H -0.08 0.03 0.22 -0.55 8.60 8.22 1obzA1 GLU 184 HA -0.06 0.26 0.75 -0.75 4.29 4.48 1obzA1 GLU 184 HB2 -0.04 -0.04 0.09 -0.04 2.09 2.05 1obzA1 GLU 184 HB3 -0.03 0.01 0.09 -0.04 1.99 2.02 1obzA1 GLU 184 HG2 -0.08 -0.06 -0.05 -0.04 2.34 2.11 1obzA1 GLU 184 HG3 -0.04 0.00 -0.01 -0.04 2.34 2.25 1obzA1 LYS 185 H -0.02 0.06 0.12 -0.55 8.42 8.02 1obzA1 LYS 185 HA -0.00 0.44 1.13 -0.75 4.32 5.13 1obzA1 LYS 185 HB2 0.01 -0.06 0.06 -0.04 1.87 1.84 1obzA1 LYS 185 HB3 0.01 -0.00 -0.02 -0.04 1.79 1.74 1obzA1 LYS 185 HG2 -0.00 0.09 -0.14 -0.04 1.46 1.36 1obzA1 LYS 185 HG3 -0.01 -0.15 -0.27 -0.04 1.46 0.99 1obzA1 LYS 185 HD2 0.00 -0.03 -0.05 -0.04 1.69 1.57 1obzA1 LYS 185 HD3 0.00 0.02 -0.10 -0.04 1.68 1.56 1obzA1 LYS 185 HE2 -0.00 0.03 -0.08 -0.04 2.99 2.89 1obzA1 LYS 185 HE3 -0.01 -0.03 -0.06 -0.04 2.99 2.85 1obzA1 ILE 186 H 0.01 0.64 0.31 -0.55 8.25 8.67 1obzA1 ILE 186 HA 0.03 0.15 0.79 -0.75 4.18 4.40 1obzA1 ILE 186 HB 0.02 -0.10 0.02 -0.04 1.89 1.79 1obzA1 ILE 186 HG12 0.03 0.09 -0.12 -0.04 1.49 1.45 1obzA1 ILE 186 HG13 0.01 -0.02 -0.64 -0.04 1.21 0.51 1obzA1 ILE 186 HG23 0.04 -0.00 -0.17 -0.04 0.93 0.76 1obzA1 ILE 186 HD13 0.02 0.00 -0.12 -0.04 0.88 0.74 1obzA1 THR 187 H 0.03 0.16 0.19 -0.55 8.28 8.11 1obzA1 THR 187 HA 0.01 0.35 1.00 -0.75 4.39 4.99 1obzA1 THR 187 HB 0.01 -0.15 0.13 -0.04 4.32 4.27 1obzA1 THR 187 HG23 -0.00 0.02 -0.07 -0.04 1.22 1.12 1obzA1 MET 188 H -0.01 0.74 0.43 -0.55 8.47 9.09 1obzA1 MET 188 HA -0.02 0.22 0.87 -0.75 4.52 4.83 1obzA1 MET 188 HB2 -0.02 -0.02 0.01 -0.04 2.15 2.08 1obzA1 MET 188 HB3 -0.04 0.03 0.00 -0.04 2.03 1.99 1obzA1 MET 188 HG2 0.01 0.04 -0.02 -0.04 2.63 2.62 1obzA1 MET 188 HG3 0.01 -0.04 -0.52 -0.04 2.56 1.96 1obzA1 MET 188 HE3 -0.01 -0.01 -0.15 -0.04 2.10 1.90 1obzA1 THR 189 H -0.07 0.55 0.32 -0.55 8.28 8.53 1obzA1 THR 189 HA -0.05 0.32 1.01 -0.75 4.39 4.92 1obzA1 THR 189 HB -0.09 -0.21 0.20 -0.04 4.32 4.18 1obzA1 THR 189 HG23 -0.06 0.03 -0.16 -0.04 1.22 0.99 1obzA1 ILE 190 H -0.06 0.81 0.38 -0.55 8.25 8.83 1obzA1 ILE 190 HA -0.11 0.23 0.93 -0.75 4.18 4.47 1obzA1 ILE 190 HB -0.05 0.04 0.04 -0.04 1.89 1.88 1obzA1 ILE 190 HG12 -0.05 -0.00 -0.33 -0.04 1.49 1.07 1obzA1 ILE 190 HG13 -0.04 0.03 -0.18 -0.04 1.21 0.98 1obzA1 ILE 190 HG23 -0.06 -0.01 -0.34 -0.04 0.93 0.47 1obzA1 ILE 190 HD13 -0.07 0.00 -0.26 -0.04 0.88 0.51 1obzA1 ARG 191 H -0.14 0.70 0.35 -0.55 8.46 8.81 1obzA1 ARG 191 HA -0.08 0.17 0.82 -0.75 4.34 4.49 1obzA1 ARG 191 HB2 -0.12 -0.01 0.05 -0.04 1.90 1.78 1obzA1 ARG 191 HB3 -0.18 -0.05 0.22 -0.04 1.80 1.75 1obzA1 ARG 191 HG2 -0.13 0.02 -0.17 -0.04 1.67 1.35 1obzA1 ARG 191 HG3 -0.09 0.10 -0.02 -0.04 1.67 1.62 1obzA1 ARG 191 HD2 -0.16 -0.07 0.01 -0.04 3.22 2.96 1obzA1 ARG 191 HD3 -0.12 0.05 -0.00 -0.04 3.22 3.10 1obzA1 ASP 192 H -0.05 0.24 0.06 -0.55 8.40 8.10 1obzA1 ASP 192 HA -0.04 -0.07 0.37 -0.75 4.63 4.14 1obzA1 ASP 192 HB2 -0.03 0.06 0.10 -0.04 2.71 2.80 1obzA1 ASP 192 HB3 -0.01 0.03 -0.06 -0.04 2.70 2.62 1obzA1 ARG 193 H -0.01 0.01 0.13 -0.55 8.46 8.03 1obzA1 ARG 193 HA 0.02 0.23 0.15 -0.75 4.34 3.99 1obzA1 ARG 193 HB2 0.03 0.02 -0.02 -0.04 1.90 1.89 1obzA1 ARG 193 HB3 0.08 -0.04 0.03 -0.04 1.80 1.83 1obzA1 ARG 193 HG2 0.07 0.04 -0.17 -0.04 1.67 1.56 1obzA1 ARG 193 HG3 0.04 -0.07 -0.02 -0.04 1.67 1.57 1obzA1 ARG 193 HD2 0.12 0.04 -0.05 -0.04 3.22 3.29 1obzA1 ARG 193 HD3 0.09 -0.03 -0.09 -0.04 3.22 3.14 1obzA1 PRO 194 HA -0.12 0.16 0.46 -0.51 4.44 4.43 1obzA1 PRO 194 HB2 -0.56 -0.00 0.03 -0.04 2.28 1.71 1obzA1 PRO 194 HB3 -0.23 0.02 0.07 -0.04 2.02 1.85 1obzA1 PRO 194 HG2 -0.71 0.00 0.05 -0.04 2.03 1.33 1obzA1 PRO 194 HG3 -0.25 -0.03 0.05 -0.04 2.03 1.75 1obzA1 PRO 194 HD2 -0.03 0.38 0.24 -0.04 3.68 4.23 1obzA1 PRO 194 HD3 -0.13 0.18 -0.19 -0.04 3.65 3.48 1obzA1 PHE 195 H -0.02 0.06 -0.38 -0.55 8.34 7.44 1obzA1 PHE 195 HA 0.09 0.23 0.76 -0.75 4.62 4.94 1obzA1 PHE 195 HB2 0.13 -0.02 0.04 -0.04 3.15 3.25 1obzA1 PHE 195 HB3 0.13 -0.01 0.21 -0.04 3.06 3.35 1obzA1 PHE 195 HD2 0.06 0.05 -0.04 -0.04 7.28 7.30 1obzA1 PHE 195 HE2 -0.38 -0.01 -0.06 -0.04 7.38 6.88 1obzA1 PHE 195 HZ -0.09 -0.01 -0.06 -0.04 7.32 7.12 1obzA1 GLU 196 H 0.10 0.33 -0.20 -0.55 8.60 8.29 1obzA1 GLU 196 HA 0.13 0.10 0.48 -0.75 4.29 4.24 1obzA1 GLU 196 HB2 0.08 -0.01 0.07 -0.04 2.09 2.19 1obzA1 GLU 196 HB3 0.06 0.07 0.09 -0.04 1.99 2.16 1obzA1 GLU 196 HG2 0.07 -0.05 -0.09 -0.04 2.34 2.23 1obzA1 GLU 196 HG3 0.05 -0.03 -0.07 -0.04 2.34 2.26 1obzA1 ARG 197 H 0.08 0.56 0.37 -0.55 8.46 8.92 1obzA1 ARG 197 HA 0.04 0.13 0.69 -0.75 4.34 4.45 1obzA1 ARG 197 HB2 0.06 0.08 -0.01 -0.04 1.90 1.98 1obzA1 ARG 197 HB3 0.05 -0.02 0.12 -0.04 1.80 1.91 1obzA1 ARG 197 HG2 -0.02 0.01 -0.05 -0.04 1.67 1.57 1obzA1 ARG 197 HG3 -0.02 -0.07 -0.24 -0.04 1.67 1.29 1obzA1 ARG 197 HD2 -0.01 0.02 -0.08 -0.04 3.22 3.10 1obzA1 ARG 197 HD3 0.01 -0.00 -0.03 -0.04 3.22 3.15 1obzA1 THR 198 H 0.02 0.23 0.11 -0.55 8.28 8.09 1obzA1 THR 198 HA -0.00 0.28 1.05 -0.75 4.39 4.97 1obzA1 THR 198 HB 0.01 0.02 0.08 -0.04 4.32 4.38 1obzA1 THR 198 HG23 -0.00 -0.02 -0.27 -0.04 1.22 0.89 1obzA1 ILE 199 H -0.02 0.65 0.33 -0.55 8.25 8.66 1obzA1 ILE 199 HA -0.01 0.16 0.94 -0.75 4.18 4.51 1obzA1 ILE 199 HB -0.05 -0.06 0.06 -0.04 1.89 1.80 1obzA1 ILE 199 HG12 -0.03 0.10 -0.14 -0.04 1.49 1.38 1obzA1 ILE 199 HG13 -0.03 -0.12 -0.56 -0.04 1.21 0.45 1obzA1 ILE 199 HG23 -0.02 0.00 -0.25 -0.04 0.93 0.62 1obzA1 ILE 199 HD13 -0.08 0.02 -0.16 -0.04 0.88 0.62 1obzA1 THR 200 H -0.00 0.24 0.17 -0.55 8.28 8.13 1obzA1 THR 200 HA -0.04 0.10 0.88 -0.75 4.39 4.58 1obzA1 THR 200 HB 0.01 0.02 0.15 -0.04 4.32 4.46 1obzA1 THR 200 HG23 -0.12 -0.01 -0.17 -0.04 1.22 0.88 1obzA1 MET 201 H -0.03 0.73 0.37 -0.55 8.47 8.99 1obzA1 MET 201 HA 0.10 0.17 0.77 -0.75 4.52 4.81 1obzA1 MET 201 HB2 0.05 0.10 0.08 -0.04 2.15 2.34 1obzA1 MET 201 HB3 0.09 -0.10 0.00 -0.04 2.03 1.98 1obzA1 MET 201 HG2 0.06 0.07 -0.39 -0.04 2.63 2.33 1obzA1 MET 201 HG3 0.03 0.03 -0.43 -0.04 2.56 2.15 1obzA1 MET 201 HE3 -0.00 0.03 -0.08 -0.04 2.10 2.00 1obzA1 HIS 202 H 0.17 0.19 0.15 -0.55 8.41 8.36 1obzA1 HIS 202 HA 0.02 0.30 0.91 -0.75 4.63 5.12 1obzA1 HIS 202 HB2 0.02 -0.06 0.04 -0.04 3.26 3.22 1obzA1 HIS 202 HB3 0.01 0.10 -0.06 -0.04 3.20 3.21 1obzA1 HIS 202 HD2 0.01 -0.02 -0.10 -0.04 6.97 6.81 1obzA1 HIS 202 HE1 0.01 0.01 -0.13 -0.04 7.75 7.60 1obzA1 LYS 203 H 0.07 0.69 0.21 -0.55 8.42 8.84 1obzA1 LYS 203 HA 0.06 0.03 0.28 -0.75 4.32 3.94 1obzA1 LYS 203 HB2 0.03 -0.05 0.05 -0.04 1.87 1.86 1obzA1 LYS 203 HB3 0.01 -0.09 -0.16 -0.04 1.79 1.51 1obzA1 LYS 203 HG2 0.04 -0.18 -0.30 -0.04 1.46 0.98 1obzA1 LYS 203 HG3 0.04 0.10 -0.05 -0.04 1.46 1.51 1obzA1 LYS 203 HD2 0.01 -0.02 -0.28 -0.04 1.69 1.36 1obzA1 LYS 203 HD3 0.00 -0.01 -0.07 -0.04 1.68 1.56 1obzA1 LYS 203 HE2 0.03 -0.20 0.00 -0.04 2.99 2.78 1obzA1 LYS 203 HE3 0.02 -0.02 -0.12 -0.04 2.99 2.82 1obzA1 ASP 204 H 0.03 0.32 0.26 -0.55 8.40 8.47 1obzA1 ASP 204 HA 0.02 0.20 0.59 -0.75 4.63 4.69 1obzA1 ASP 204 HB2 0.01 -0.05 0.23 -0.04 2.71 2.85 1obzA1 ASP 204 HB3 0.03 0.09 0.20 -0.04 2.70 2.97 1obzA1 SER 205 H -0.01 0.17 0.17 -0.55 8.46 8.25 1obzA1 SER 205 HA -0.01 0.13 0.18 -0.75 4.49 4.04 1obzA1 SER 205 HB2 -0.01 0.05 0.10 -0.04 3.95 4.04 1obzA1 SER 205 HB3 -0.01 0.02 0.13 -0.04 3.93 4.04 1obzA1 THR 206 H -0.04 -0.08 -0.47 -0.55 8.28 7.15 1obzA1 THR 206 HA -0.06 0.26 0.83 -0.75 4.39 4.66 1obzA1 THR 206 HB -0.09 0.03 0.18 -0.04 4.32 4.40 1obzA1 THR 206 HG23 -0.03 0.00 -0.08 -0.04 1.22 1.07 1obzA1 GLY 207 H -0.07 0.62 -0.16 -0.55 8.43 8.27 1obzA1 GLY 207 HA2 -0.07 0.10 0.23 -0.51 4.01 3.76 1obzA1 GLY 207 HA3 -0.19 0.17 0.35 -0.51 4.01 3.83 1obzA1 HIS 208 H -0.08 0.03 0.01 -0.55 8.41 7.82 1obzA1 HIS 208 HA -0.03 0.37 1.15 -0.75 4.63 5.36 1obzA1 HIS 208 HB2 -0.01 -0.02 0.01 -0.04 3.26 3.20 1obzA1 HIS 208 HB3 -0.05 -0.19 0.10 -0.04 3.20 3.02 1obzA1 HIS 208 HD2 -0.04 0.14 -0.06 -0.04 6.97 6.96 1obzA1 HIS 208 HE1 -0.02 0.00 -0.03 -0.04 7.75 7.66 1obzA1 VAL 209 H 0.06 0.17 0.19 -0.55 8.24 8.11 1obzA1 VAL 209 HA 0.09 0.26 0.86 -0.75 4.13 4.58 1obzA1 VAL 209 HB 0.17 -0.04 -0.05 -0.04 2.12 2.16 1obzA1 VAL 209 HG13 0.08 0.04 -0.23 -0.04 0.97 0.83 1obzA1 VAL 209 HG23 0.11 0.01 -0.02 -0.04 0.95 1.01 1obzA1 GLY 210 H -0.01 0.05 0.13 -0.55 8.43 8.06 1obzA1 GLY 210 HA2 0.03 0.09 0.22 -0.51 4.01 3.84 1obzA1 GLY 210 HA3 0.09 0.07 0.65 -0.51 4.01 4.30 1obzA1 PHE 211 H -0.24 0.13 0.18 -0.55 8.34 7.86 1obzA1 PHE 211 HA 0.01 0.16 0.58 -0.75 4.62 4.62 1obzA1 PHE 211 HB2 0.04 0.17 0.17 -0.04 3.15 3.48 1obzA1 PHE 211 HB3 0.02 0.02 -0.09 -0.04 3.06 2.97 1obzA1 PHE 211 HD2 0.08 -0.01 -0.41 -0.04 7.28 6.91 1obzA1 PHE 211 HE2 -0.03 -0.00 -0.19 -0.04 7.38 7.12 1obzA1 PHE 211 HZ -0.10 0.03 -0.14 -0.04 7.32 7.08 1obzA1 ILE 212 H 0.21 0.54 0.30 -0.55 8.25 8.74 1obzA1 ILE 212 HA -0.01 0.18 0.86 -0.75 4.18 4.45 1obzA1 ILE 212 HB 0.04 -0.05 0.04 -0.04 1.89 1.87 1obzA1 ILE 212 HG12 -0.09 0.09 -0.07 -0.04 1.49 1.37 1obzA1 ILE 212 HG13 -0.02 -0.08 -0.31 -0.04 1.21 0.76 1obzA1 ILE 212 HG23 -0.07 0.01 -0.07 -0.04 0.93 0.76 1obzA1 ILE 212 HD13 -0.04 0.01 -0.08 -0.04 0.88 0.73 1obzA1 PHE 213 H -0.12 0.28 0.19 -0.55 8.34 8.13 1obzA1 PHE 213 HA 0.09 0.14 0.88 -0.75 4.62 4.98 1obzA1 PHE 213 HB2 0.10 0.04 -0.37 -0.04 3.15 2.88 1obzA1 PHE 213 HB3 0.34 0.02 -0.33 -0.04 3.06 3.04 1obzA1 PHE 213 HD2 0.05 -0.10 -0.22 -0.04 7.28 6.97 1obzA1 PHE 213 HE2 -0.01 -0.03 -0.05 -0.04 7.38 7.24 1obzA1 PHE 213 HZ 0.01 0.09 -0.01 -0.04 7.32 7.37 1obzA1 LYS 214 H 0.17 0.79 0.26 -0.55 8.42 9.08 1obzA1 LYS 214 HA -0.15 0.02 0.52 -0.75 4.32 3.95 1obzA1 LYS 214 HB2 -0.08 0.05 -0.19 -0.04 1.87 1.61 1obzA1 LYS 214 HB3 -0.01 0.06 -0.01 -0.04 1.79 1.79 1obzA1 LYS 214 HG2 -0.04 -0.06 0.06 -0.04 1.46 1.38 1obzA1 LYS 214 HG3 -0.12 0.01 0.16 -0.04 1.46 1.47 1obzA1 LYS 214 HD2 -0.06 0.02 -0.00 -0.04 1.69 1.61 1obzA1 LYS 214 HD3 -0.03 0.03 -0.02 -0.04 1.68 1.61 1obzA1 LYS 214 HE2 -0.03 0.03 0.01 -0.04 2.99 2.95 1obzA1 LYS 214 HE3 -0.03 -0.02 0.02 -0.04 2.99 2.92 1obzA1 ASN 215 H 0.04 0.13 0.16 -0.55 8.53 8.32 1obzA1 ASN 215 HA 0.07 0.01 0.37 -0.75 4.76 4.46 1obzA1 ASN 215 HB2 0.04 0.17 0.08 -0.04 2.88 3.12 1obzA1 ASN 215 HB3 0.03 0.04 0.21 -0.04 2.79 3.04 1obzA1 ASN 215 HD21 0.00 0.02 -0.04 -0.04 7.03 6.98 1obzA1 ASN 215 HD22 0.01 0.08 -0.13 -0.04 7.74 7.66 1obzA1 GLY 216 H 0.33 -0.02 -0.27 -0.55 8.43 7.92 1obzA1 GLY 216 HA2 0.07 -0.00 0.22 -0.51 4.01 3.79 1obzA1 GLY 216 HA3 0.02 0.14 0.29 -0.51 4.01 3.96 1obzA1 LYS 217 H 0.18 0.27 -0.56 -0.55 8.42 7.76 1obzA1 LYS 217 HA 0.03 0.24 0.93 -0.75 4.32 4.77 1obzA1 LYS 217 HB2 0.03 0.05 -0.15 -0.04 1.87 1.77 1obzA1 LYS 217 HB3 0.06 0.08 0.04 -0.04 1.79 1.93 1obzA1 LYS 217 HG2 0.03 0.05 -0.25 -0.04 1.46 1.25 1obzA1 LYS 217 HG3 0.01 0.00 -0.32 -0.04 1.46 1.11 1obzA1 LYS 217 HD2 -0.03 0.01 -0.12 -0.04 1.69 1.51 1obzA1 LYS 217 HD3 0.00 0.01 -0.08 -0.04 1.68 1.57 1obzA1 LYS 217 HE2 0.02 -0.02 -0.06 -0.04 2.99 2.89 1obzA1 LYS 217 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1obzA1 ILE 218 H 0.02 0.65 0.28 -0.55 8.25 8.65 1obzA1 ILE 218 HA 0.21 0.02 0.60 -0.75 4.18 4.26 1obzA1 ILE 218 HB -0.04 0.05 0.23 -0.04 1.89 2.09 1obzA1 ILE 218 HG12 -0.49 -0.06 -0.09 -0.04 1.49 0.80 1obzA1 ILE 218 HG13 -0.13 -0.05 0.01 -0.04 1.21 1.00 1obzA1 ILE 218 HG23 -0.02 -0.01 -0.22 -0.04 0.93 0.63 1obzA1 ILE 218 HD13 -0.31 0.01 -0.09 -0.04 0.88 0.45 1obzA1 THR 219 H 0.15 0.52 0.45 -0.55 8.28 8.85 1obzA1 THR 219 HA 0.04 0.12 0.98 -0.75 4.39 4.77 1obzA1 THR 219 HB 0.02 0.01 0.04 -0.04 4.32 4.35 1obzA1 THR 219 HG23 0.04 0.04 -0.12 -0.04 1.22 1.15 1obzA1 SER 220 H 0.11 0.31 0.29 -0.55 8.46 8.63 1obzA1 SER 220 HA 0.04 0.16 0.38 -0.75 4.49 4.31 1obzA1 SER 220 HB2 0.02 0.04 0.08 -0.04 3.95 4.05 1obzA1 SER 220 HB3 0.02 0.16 -0.09 -0.04 3.93 3.98 1obzA1 ILE 221 H 0.03 0.27 0.11 -0.55 8.25 8.12 1obzA1 ILE 221 HA 0.11 0.20 0.95 -0.75 4.18 4.69 1obzA1 ILE 221 HB 0.02 -0.02 0.02 -0.04 1.89 1.87 1obzA1 ILE 221 HG12 0.01 -0.13 -0.28 -0.04 1.49 1.05 1obzA1 ILE 221 HG13 -0.01 0.24 -0.18 -0.04 1.21 1.22 1obzA1 ILE 221 HG23 0.04 0.04 -0.23 -0.04 0.93 0.73 1obzA1 ILE 221 HD13 0.01 0.01 -0.43 -0.04 0.88 0.43 1obzA1 VAL 222 H 0.07 0.64 0.17 -0.55 8.24 8.57 1obzA1 VAL 222 HA 0.02 0.06 0.51 -0.75 4.13 3.97 1obzA1 VAL 222 HB 0.04 -0.09 0.08 -0.04 2.12 2.11 1obzA1 VAL 222 HG13 0.02 0.08 -0.12 -0.04 0.97 0.91 1obzA1 VAL 222 HG23 0.00 0.00 -0.23 -0.04 0.95 0.68 1obzA1 LYS 223 H 0.02 0.12 0.16 -0.55 8.42 8.17 1obzA1 LYS 223 HA 0.02 0.03 0.47 -0.75 4.32 4.08 1obzA1 LYS 223 HB2 0.01 0.02 0.16 -0.04 1.87 2.02 1obzA1 LYS 223 HB3 0.01 0.01 0.04 -0.04 1.79 1.81 1obzA1 LYS 223 HG2 0.01 0.02 -0.05 -0.04 1.46 1.39 1obzA1 LYS 223 HG3 0.01 0.01 0.08 -0.04 1.46 1.51 1obzA1 LYS 223 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 1obzA1 LYS 223 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.64 1obzA1 LYS 223 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 1obzA1 LYS 223 HE3 0.01 0.01 -0.00 -0.04 2.99 2.96 1obzA1 ASP 224 H 0.02 0.14 0.20 -0.55 8.40 8.20 1obzA1 ASP 224 HA 0.02 0.04 0.35 -0.75 4.63 4.28 1obzA1 ASP 224 HB2 0.02 0.19 -0.17 -0.04 2.71 2.70 1obzA1 ASP 224 HB3 0.01 -0.01 0.20 -0.04 2.70 2.86 1obzA1 SER 225 H 0.03 0.11 -0.13 -0.55 8.46 7.92 1obzA1 SER 225 HA 0.04 0.24 0.86 -0.75 4.49 4.88 1obzA1 SER 225 HB2 0.07 -0.04 0.03 -0.04 3.95 3.97 1obzA1 SER 225 HB3 0.05 0.09 -0.13 -0.04 3.93 3.90 1obzA1 SER 226 H 0.07 0.26 0.21 -0.55 8.46 8.45 1obzA1 SER 226 HA 0.05 0.08 0.55 -0.75 4.49 4.42 1obzA1 SER 226 HB2 0.08 0.19 0.27 -0.04 3.95 4.44 1obzA1 SER 226 HB3 0.09 0.06 0.26 -0.04 3.93 4.30 1obzA1 ALA 227 H 0.10 0.56 0.13 -0.55 8.40 8.64 1obzA1 ALA 227 HA 0.06 0.08 0.30 -0.75 4.34 4.02 1obzA1 ALA 227 HB3 0.15 0.01 -0.12 -0.04 1.41 1.40 1obzA1 ALA 228 H 0.05 0.05 -0.36 -0.55 8.40 7.60 1obzA1 ALA 228 HA 0.01 0.09 0.42 -0.75 4.34 4.11 1obzA1 ALA 228 HB3 0.02 0.06 0.09 -0.04 1.41 1.53 1obzA1 ARG 229 H 0.03 0.51 -0.04 -0.55 8.46 8.41 1obzA1 ARG 229 HA 0.01 0.00 0.37 -0.75 4.34 3.97 1obzA1 ARG 229 HB2 0.03 0.05 0.19 -0.04 1.90 2.12 1obzA1 ARG 229 HB3 0.02 -0.01 0.05 -0.04 1.80 1.82 1obzA1 ARG 229 HG2 0.01 -0.05 0.03 -0.04 1.67 1.62 1obzA1 ARG 229 HG3 0.02 0.15 -0.02 -0.04 1.67 1.78 1obzA1 ARG 229 HD2 0.01 0.01 -0.00 -0.04 3.22 3.19 1obzA1 ARG 229 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.12 1obzA1 ASN 230 H 0.02 0.32 -0.48 -0.55 8.53 7.84 1obzA1 ASN 230 HA 0.01 0.13 0.56 -0.75 4.76 4.71 1obzA1 ASN 230 HB2 0.03 0.04 0.03 -0.04 2.88 2.93 1obzA1 ASN 230 HB3 0.01 -0.06 0.08 -0.04 2.79 2.78 1obzA1 ASN 230 HD21 0.08 -0.08 0.05 -0.04 7.03 7.03 1obzA1 ASN 230 HD22 0.06 0.13 0.12 -0.04 7.74 8.01 1obzA1 GLY 231 H -0.01 0.36 -0.34 -0.55 8.43 7.91 1obzA1 GLY 231 HA2 -0.03 0.02 0.27 -0.51 4.01 3.76 1obzA1 GLY 231 HA3 -0.03 -0.01 0.11 -0.51 4.01 3.58 1obzA1 LEU 232 H -0.04 0.41 -0.11 -0.55 8.37 8.08 1obzA1 LEU 232 HA -0.13 0.06 0.45 -0.75 4.35 3.97 1obzA1 LEU 232 HB2 -0.07 0.00 -0.00 -0.04 1.64 1.52 1obzA1 LEU 232 HB3 -0.07 -0.09 -0.14 -0.04 1.64 1.30 1obzA1 LEU 232 HG -0.24 0.08 -0.15 -0.04 1.64 1.29 1obzA1 LEU 232 HD13 -0.22 0.01 -0.05 -0.04 0.93 0.63 1obzA1 LEU 232 HD23 -0.49 -0.04 -0.16 -0.04 0.89 0.16 1obzA1 LEU 233 H -0.26 0.14 0.11 -0.55 8.37 7.82 1obzA1 LEU 233 HA -0.14 0.15 0.83 -0.75 4.35 4.44 1obzA1 LEU 233 HB2 -0.95 -0.04 -0.04 -0.04 1.64 0.57 1obzA1 LEU 233 HB3 -0.30 0.07 -0.05 -0.04 1.64 1.31 1obzA1 LEU 233 HG -0.22 0.16 -0.20 -0.04 1.64 1.34 1obzA1 LEU 233 HD13 -0.24 -0.01 -0.06 -0.04 0.93 0.58 1obzA1 LEU 233 HD23 -0.09 0.00 -0.10 -0.04 0.89 0.66 1obzA1 THR 234 H -0.05 0.12 0.03 -0.55 8.28 7.83 1obzA1 THR 234 HA -0.00 0.09 0.48 -0.75 4.39 4.20 1obzA1 THR 234 HB 0.02 0.03 0.03 -0.04 4.32 4.36 1obzA1 THR 234 HG23 0.01 -0.01 -0.37 -0.04 1.22 0.81 1obzA1 GLU 235 H 0.03 0.54 0.27 -0.55 8.60 8.90 1obzA1 GLU 235 HA -0.01 0.00 0.33 -0.75 4.29 3.86 1obzA1 GLU 235 HB2 0.01 0.15 -0.12 -0.04 2.09 2.09 1obzA1 GLU 235 HB3 -0.07 0.00 0.27 -0.04 1.99 2.15 1obzA1 GLU 235 HG2 -0.02 0.01 0.02 -0.04 2.34 2.30 1obzA1 GLU 235 HG3 -0.02 -0.00 0.08 -0.04 2.34 2.36 1obzA1 HIS 236 H 0.09 0.15 -0.18 -0.55 8.41 7.93 1obzA1 HIS 236 HA -0.10 0.13 0.87 -0.75 4.63 4.78 1obzA1 HIS 236 HB2 -0.09 0.14 -0.07 -0.04 3.26 3.19 1obzA1 HIS 236 HB3 -0.08 -0.02 -0.14 -0.04 3.20 2.91 1obzA1 HIS 236 HD2 -0.06 -0.03 -0.39 -0.04 6.97 6.45 1obzA1 HIS 236 HE1 -0.11 -0.02 -0.09 -0.04 7.75 7.49 1obzA1 ASN 237 H -0.05 0.53 0.16 -0.55 8.53 8.63 1obzA1 ASN 237 HA -0.03 0.14 0.82 -0.75 4.76 4.94 1obzA1 ASN 237 HB2 0.04 0.02 0.04 -0.04 2.88 2.94 1obzA1 ASN 237 HB3 -0.12 0.05 -0.09 -0.04 2.79 2.59 1obzA1 ASN 237 HD21 0.08 -0.07 -0.01 -0.04 7.03 6.99 1obzA1 ASN 237 HD22 0.19 0.05 -0.04 -0.04 7.74 7.90 1obzA1 ILE 238 H -0.08 0.67 0.36 -0.55 8.25 8.64 1obzA1 ILE 238 HA -0.10 0.13 0.69 -0.75 4.18 4.15 1obzA1 ILE 238 HB -0.17 -0.02 0.11 -0.04 1.89 1.77 1obzA1 ILE 238 HG12 -0.21 0.04 -0.11 -0.04 1.49 1.16 1obzA1 ILE 238 HG13 -0.11 0.06 -0.05 -0.04 1.21 1.07 1obzA1 ILE 238 HG23 -0.15 -0.01 -0.21 -0.04 0.93 0.51 1obzA1 ILE 238 HD13 -0.29 -0.04 -0.21 -0.04 0.88 0.30 1obzA1 CYS 239 H -0.06 0.73 0.40 -0.55 8.50 9.03 1obzA1 CYS 239 HA -0.19 0.08 0.65 -0.75 4.58 4.37 1obzA1 CYS 239 HB2 0.02 0.04 0.01 -0.04 2.97 3.00 1obzA1 CYS 239 HB3 0.03 -0.06 -0.06 -0.04 2.97 2.84 1obzA1 GLU 240 H -0.03 0.32 0.35 -0.55 8.60 8.69 1obzA1 GLU 240 HA -0.03 0.30 0.91 -0.75 4.29 4.72 1obzA1 GLU 240 HB2 0.00 -0.05 0.01 -0.04 2.09 2.00 1obzA1 GLU 240 HB3 -0.01 -0.09 -0.25 -0.04 1.99 1.60 1obzA1 GLU 240 HG2 -0.00 0.03 -0.50 -0.04 2.34 1.82 1obzA1 GLU 240 HG3 0.01 0.02 -0.25 -0.04 2.34 2.08 1obzA1 ILE 241 H -0.03 0.68 0.20 -0.55 8.25 8.55 1obzA1 ILE 241 HA -0.02 0.30 0.98 -0.75 4.18 4.69 1obzA1 ILE 241 HB -0.02 0.02 0.06 -0.04 1.89 1.90 1obzA1 ILE 241 HG12 -0.03 0.03 -0.13 -0.04 1.49 1.32 1obzA1 ILE 241 HG13 -0.06 -0.11 -0.52 -0.04 1.21 0.47 1obzA1 ILE 241 HG23 -0.00 0.01 -0.19 -0.04 0.93 0.70 1obzA1 ILE 241 HD13 -0.06 -0.00 -0.12 -0.04 0.88 0.65 1obzA1 ASN 242 H -0.01 0.70 0.27 -0.55 8.53 8.94 1obzA1 ASN 242 HA -0.01 0.01 0.38 -0.75 4.76 4.38 1obzA1 ASN 242 HB2 -0.01 0.10 -0.13 -0.04 2.88 2.80 1obzA1 ASN 242 HB3 -0.01 0.02 0.24 -0.04 2.79 3.00 1obzA1 ASN 242 HD21 -0.01 0.33 0.20 -0.04 7.03 7.50 1obzA1 ASN 242 HD22 -0.01 -0.00 0.03 -0.04 7.74 7.72 1obzA1 GLY 243 H -0.01 0.04 -0.36 -0.55 8.43 7.55 1obzA1 GLY 243 HA2 -0.00 -0.01 0.18 -0.51 4.01 3.67 1obzA1 GLY 243 HA3 -0.00 0.13 0.30 -0.51 4.01 3.92 1obzA1 GLN 244 H -0.01 0.46 -0.43 -0.55 8.47 7.95 1obzA1 GLN 244 HA -0.00 0.12 0.78 -0.75 4.36 4.51 1obzA1 GLN 244 HB2 -0.01 0.08 0.01 -0.04 2.15 2.19 1obzA1 GLN 244 HB3 -0.01 -0.01 0.10 -0.04 2.02 2.06 1obzA1 GLN 244 HG2 -0.01 0.08 -0.18 -0.04 2.40 2.25 1obzA1 GLN 244 HG3 -0.00 -0.02 0.05 -0.04 2.39 2.37 1obzA1 GLN 244 HE21 -0.00 -0.03 -0.02 -0.04 6.97 6.89 1obzA1 GLN 244 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.65 1obzA1 ASN 245 H -0.00 0.19 0.15 -0.55 8.53 8.32 1obzA1 ASN 245 HA -0.01 0.14 0.77 -0.75 4.76 4.90 1obzA1 ASN 245 HB2 0.01 0.03 0.15 -0.04 2.88 3.03 1obzA1 ASN 245 HB3 0.00 -0.00 0.20 -0.04 2.79 2.95 1obzA1 ASN 245 HD21 0.02 0.02 0.03 -0.04 7.03 7.06 1obzA1 ASN 245 HD22 0.02 -0.00 0.03 -0.04 7.74 7.75 1obzA1 VAL 246 H -0.06 0.58 0.29 -0.55 8.24 8.50 1obzA1 VAL 246 HA -0.04 0.19 0.81 -0.75 4.13 4.33 1obzA1 VAL 246 HB -0.07 -0.11 0.05 -0.04 2.12 1.95 1obzA1 VAL 246 HG13 -0.04 0.04 -0.25 -0.04 0.97 0.68 1obzA1 VAL 246 HG23 -0.10 0.05 -0.36 -0.04 0.95 0.49 1obzA1 ILE 247 H -0.09 0.11 0.13 -0.55 8.25 7.85 1obzA1 ILE 247 HA -0.18 0.09 0.60 -0.75 4.18 3.93 1obzA1 ILE 247 HB -0.07 -0.05 0.16 -0.04 1.89 1.89 1obzA1 ILE 247 HG12 -0.23 0.07 0.23 -0.04 1.49 1.52 1obzA1 ILE 247 HG13 -0.35 -0.06 0.08 -0.04 1.21 0.83 1obzA1 ILE 247 HG23 -0.10 -0.00 -0.06 -0.04 0.93 0.72 1obzA1 ILE 247 HD13 -0.96 0.03 -0.00 -0.04 0.88 -0.09 1obzA1 GLY 248 H -0.07 0.18 0.21 -0.55 8.43 8.21 1obzA1 GLY 248 HA2 -0.00 -0.01 0.31 -0.51 4.01 3.80 1obzA1 GLY 248 HA3 -0.00 0.12 0.57 -0.51 4.01 4.19 1obzA1 LEU 249 H -0.03 0.46 -0.36 -0.55 8.37 7.89 1obzA1 LEU 249 HA 0.01 0.06 0.53 -0.75 4.35 4.19 1obzA1 LEU 249 HB2 -0.02 0.13 0.05 -0.04 1.64 1.76 1obzA1 LEU 249 HB3 0.01 -0.10 0.03 -0.04 1.64 1.54 1obzA1 LEU 249 HG -0.02 0.06 -0.16 -0.04 1.64 1.48 1obzA1 LEU 249 HD13 -0.01 -0.00 -0.05 -0.04 0.93 0.83 1obzA1 LEU 249 HD23 0.00 -0.01 -0.08 -0.04 0.89 0.76 1obzA1 LYS 250 H 0.02 0.12 0.17 -0.55 8.42 8.18 1obzA1 LYS 250 HA 0.04 0.16 0.63 -0.75 4.32 4.39 1obzA1 LYS 250 HB2 0.03 -0.14 0.11 -0.04 1.87 1.83 1obzA1 LYS 250 HB3 0.03 -0.05 0.11 -0.04 1.79 1.84 1obzA1 LYS 250 HG2 0.02 0.08 0.08 -0.04 1.46 1.60 1obzA1 LYS 250 HG3 0.02 0.05 0.13 -0.04 1.46 1.62 1obzA1 LYS 250 HD2 0.02 -0.05 0.05 -0.04 1.69 1.67 1obzA1 LYS 250 HD3 0.01 0.08 0.04 -0.04 1.68 1.77 1obzA1 LYS 250 HE2 0.01 0.04 0.04 -0.04 2.99 3.05 1obzA1 LYS 250 HE3 0.02 -0.09 0.02 -0.04 2.99 2.90 1obzA1 ASP 251 H 0.07 0.20 0.18 -0.55 8.40 8.31 1obzA1 ASP 251 HA 0.33 0.09 0.35 -0.75 4.63 4.65 1obzA1 ASP 251 HB2 0.03 0.03 0.17 -0.04 2.71 2.89 1obzA1 ASP 251 HB3 -0.01 0.09 0.02 -0.04 2.70 2.76 1obzA1 SER 252 H 0.05 0.09 -0.21 -0.55 8.46 7.84 1obzA1 SER 252 HA 0.05 0.10 0.35 -0.75 4.49 4.24 1obzA1 SER 252 HB2 0.02 0.08 0.04 -0.04 3.95 4.06 1obzA1 SER 252 HB3 0.01 0.02 0.08 -0.04 3.93 4.01 1obzA1 GLN 253 H 0.05 0.12 -0.28 -0.55 8.47 7.81 1obzA1 GLN 253 HA 0.03 0.10 0.52 -0.75 4.36 4.25 1obzA1 GLN 253 HB2 0.03 0.07 0.11 -0.04 2.15 2.32 1obzA1 GLN 253 HB3 0.02 0.07 0.03 -0.04 2.02 2.09 1obzA1 GLN 253 HG2 0.02 0.06 0.03 -0.04 2.40 2.47 1obzA1 GLN 253 HG3 0.02 -0.12 0.05 -0.04 2.39 2.31 1obzA1 GLN 253 HE21 0.01 0.04 0.02 -0.04 6.97 7.00 1obzA1 GLN 253 HE22 0.01 0.03 0.02 -0.04 7.69 7.71 1obzA1 ILE 254 H 0.08 0.41 -0.14 -0.55 8.25 8.05 1obzA1 ILE 254 HA -0.03 0.08 0.43 -0.75 4.18 3.91 1obzA1 ILE 254 HB 0.10 0.03 0.11 -0.04 1.89 2.09 1obzA1 ILE 254 HG12 -0.07 0.03 -0.04 -0.04 1.49 1.36 1obzA1 ILE 254 HG13 0.01 0.03 -0.11 -0.04 1.21 1.10 1obzA1 ILE 254 HG23 -0.48 -0.01 -0.15 -0.04 0.93 0.25 1obzA1 ILE 254 HD13 -0.05 0.00 -0.10 -0.04 0.88 0.70 1obzA1 ALA 255 H 0.23 0.68 -0.08 -0.55 8.40 8.67 1obzA1 ALA 255 HA 0.20 -0.01 0.36 -0.75 4.34 4.14 1obzA1 ALA 255 HB3 0.12 0.03 0.10 -0.04 1.41 1.62 1obzA1 ASP 256 H 0.06 0.39 -0.29 -0.55 8.40 8.01 1obzA1 ASP 256 HA 0.03 0.02 0.39 -0.75 4.63 4.31 1obzA1 ASP 256 HB2 0.03 0.09 0.18 -0.04 2.71 2.97 1obzA1 ASP 256 HB3 0.02 -0.01 0.01 -0.04 2.70 2.68 1obzA1 ILE 257 H 0.02 0.43 -0.19 -0.55 8.25 7.96 1obzA1 ILE 257 HA 0.01 0.03 0.41 -0.75 4.18 3.87 1obzA1 ILE 257 HB -0.01 0.10 0.17 -0.04 1.89 2.11 1obzA1 ILE 257 HG12 -0.00 -0.02 0.01 -0.04 1.49 1.44 1obzA1 ILE 257 HG13 0.00 0.04 0.05 -0.04 1.21 1.27 1obzA1 ILE 257 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.72 1obzA1 ILE 257 HD13 -0.01 -0.03 -0.08 -0.04 0.88 0.72 1obzA1 LEU 258 H 0.01 0.47 -0.15 -0.55 8.37 8.16 1obzA1 LEU 258 HA 0.01 0.02 0.38 -0.75 4.35 4.00 1obzA1 LEU 258 HB2 0.02 0.08 0.12 -0.04 1.64 1.82 1obzA1 LEU 258 HB3 -0.02 -0.07 -0.01 -0.04 1.64 1.50 1obzA1 LEU 258 HG -0.02 0.08 -0.01 -0.04 1.64 1.65 1obzA1 LEU 258 HD13 -0.07 -0.04 -0.14 -0.04 0.93 0.63 1obzA1 LEU 258 HD23 0.09 -0.02 -0.07 -0.04 0.89 0.85 1obzA1 SER 259 H 0.02 0.51 -0.11 -0.55 8.46 8.35 1obzA1 SER 259 HA 0.03 0.03 0.44 -0.75 4.49 4.24 1obzA1 SER 259 HB2 0.03 -0.07 0.10 -0.04 3.95 3.98 1obzA1 SER 259 HB3 0.02 0.03 0.17 -0.04 3.93 4.11 1obzA1 THR 260 H 0.01 0.50 -0.09 -0.55 8.28 8.15 1obzA1 THR 260 HA 0.01 0.06 0.49 -0.75 4.39 4.20 1obzA1 THR 260 HB 0.01 -0.08 0.11 -0.04 4.32 4.31 1obzA1 THR 260 HG23 0.01 0.01 0.05 -0.04 1.22 1.25 1obzA1 SER 261 H 0.01 0.23 -0.46 -0.55 8.46 7.69 1obzA1 SER 261 HA 0.00 -0.13 0.39 -0.75 4.49 4.00 1obzA1 SER 261 HB2 0.01 0.01 0.12 -0.04 3.95 4.04 1obzA1 SER 261 HB3 0.01 0.10 0.02 -0.04 3.93 4.03 1obzA1 GLY 262 H -0.00 0.01 0.18 -0.55 8.43 8.07 1obzA1 GLY 262 HA2 0.00 0.09 0.60 -0.51 4.01 4.19 1obzA1 GLY 262 HA3 0.00 -0.06 0.36 -0.51 4.01 3.80 1obzA1 THR 263 H 0.01 0.08 0.12 -0.55 8.28 7.95 1obzA1 THR 263 HA 0.03 0.07 0.30 -0.75 4.39 4.03 1obzA1 THR 263 HB 0.05 -0.07 0.12 -0.04 4.32 4.39 1obzA1 THR 263 HG23 0.12 0.02 -0.06 -0.04 1.22 1.26 1obzA1 VAL 264 H -0.03 -0.00 -0.20 -0.55 8.24 7.46 1obzA1 VAL 264 HA -0.28 0.21 0.72 -0.75 4.13 4.03 1obzA1 VAL 264 HB -0.08 -0.04 0.09 -0.04 2.12 2.05 1obzA1 VAL 264 HG13 -0.22 0.00 -0.12 -0.04 0.97 0.58 1obzA1 VAL 264 HG23 -0.16 -0.01 -0.00 -0.04 0.95 0.74 1obzA1 VAL 265 H -0.11 0.64 0.20 -0.55 8.24 8.42 1obzA1 VAL 265 HA -0.02 0.12 0.78 -0.75 4.13 4.26 1obzA1 VAL 265 HB 0.04 -0.12 0.07 -0.04 2.12 2.06 1obzA1 VAL 265 HG13 0.06 -0.02 -0.12 -0.04 0.97 0.84 1obzA1 VAL 265 HG23 0.02 0.06 -0.24 -0.04 0.95 0.75 1obzA1 THR 266 H -0.03 0.17 0.07 -0.55 8.28 7.95 1obzA1 THR 266 HA -0.03 0.32 1.02 -0.75 4.39 4.95 1obzA1 THR 266 HB -0.02 -0.11 0.15 -0.04 4.32 4.29 1obzA1 THR 266 HG23 -0.02 0.01 -0.28 -0.04 1.22 0.89 1obzA1 ILE 267 H -0.03 0.72 0.32 -0.55 8.25 8.71 1obzA1 ILE 267 HA -0.03 0.30 1.17 -0.75 4.18 4.86 1obzA1 ILE 267 HB -0.09 0.02 0.05 -0.04 1.89 1.83 1obzA1 ILE 267 HG12 -0.00 0.01 -0.30 -0.04 1.49 1.16 1obzA1 ILE 267 HG13 0.00 0.04 -0.28 -0.04 1.21 0.94 1obzA1 ILE 267 HG23 -0.11 0.02 -0.13 -0.04 0.93 0.66 1obzA1 ILE 267 HD13 0.01 -0.01 -0.13 -0.04 0.88 0.72 1obzA1 THR 268 H -0.03 0.49 0.35 -0.55 8.28 8.55 1obzA1 THR 268 HA -0.00 0.33 1.07 -0.75 4.39 5.03 1obzA1 THR 268 HB 0.01 -0.20 0.20 -0.04 4.32 4.29 1obzA1 THR 268 HG23 0.05 0.03 -0.15 -0.04 1.22 1.10 1obzA1 ILE 269 H 0.02 0.74 0.40 -0.55 8.25 8.86 1obzA1 ILE 269 HA 0.02 0.33 1.05 -0.75 4.18 4.81 1obzA1 ILE 269 HB 0.07 0.00 -0.03 -0.04 1.89 1.89 1obzA1 ILE 269 HG12 -0.03 0.13 0.10 -0.04 1.49 1.64 1obzA1 ILE 269 HG13 0.09 0.02 -0.16 -0.04 1.21 1.12 1obzA1 ILE 269 HG23 -0.12 -0.03 -0.25 -0.04 0.93 0.49 1obzA1 ILE 269 HD13 -0.26 -0.00 -0.04 -0.04 0.88 0.53 1obzA1 MET 270 H 0.08 0.44 0.28 -0.55 8.47 8.73 1obzA1 MET 270 HA 0.14 0.39 0.74 -0.75 4.52 5.03 1obzA1 MET 270 HB2 0.23 -0.11 -0.04 -0.04 2.15 2.19 1obzA1 MET 270 HB3 0.19 0.07 0.01 -0.04 2.03 2.25 1obzA1 MET 270 HG2 0.23 0.16 -0.35 -0.04 2.63 2.63 1obzA1 MET 270 HG3 0.19 -0.09 -0.54 -0.04 2.56 2.07 1obzA1 MET 270 HE3 0.22 -0.01 -0.13 -0.04 2.10 2.14 1obzA1 PRO 271 HA -1.24 0.16 0.59 -0.51 4.44 3.44 1obzA1 PRO 271 HB2 -1.63 -0.06 -0.06 -0.04 2.28 0.50 1obzA1 PRO 271 HB3 -0.83 0.08 0.06 -0.04 2.02 1.29 1obzA1 PRO 271 HG2 -0.42 0.02 0.07 -0.04 2.03 1.66 1obzA1 PRO 271 HG3 -0.26 0.07 0.07 -0.04 2.03 1.86 1obzA1 PRO 271 HD2 -0.05 0.05 0.23 -0.04 3.68 3.87 1obzA1 PRO 271 HD3 0.02 0.29 0.21 -0.04 3.65 4.13 1obzA1 ALA 272 H -0.48 0.65 0.30 -0.55 8.40 8.32 1obzA1 ALA 272 HA -0.12 0.01 0.62 -0.75 4.34 4.10 1obzA1 ALA 272 HB3 -0.11 -0.01 0.00 -0.04 1.41 1.26 1obzA1 PHE 273 H -0.00 0.21 0.01 -0.55 8.34 8.00 1obzA1 PHE 273 HA -0.14 0.17 0.38 -0.75 4.62 4.27 1obzA1 PHE 273 HB2 -0.18 0.01 0.05 -0.04 3.15 2.99 1obzA1 PHE 273 HB3 -0.16 -0.04 0.04 -0.04 3.06 2.86 1obzA1 PHE 273 HD2 -0.26 0.00 -0.03 -0.04 7.28 6.95 1obzA1 PHE 273 HE2 -0.61 0.01 -0.04 -0.04 7.38 6.71 1obzA1 PHE 273 HZ -1.43 0.03 -0.04 -0.04 7.32 5.84