============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 3 1.000 70.890 23.122 175.500 -99.200 -91.000 HIS 15 0.900 75.662 30.060 170.520 -99.200 -91.000 HIS 28 0.900 85.439 34.019 175.935 -99.200 -91.000 HIS 35 0.900 67.273 23.284 179.439 -99.200 -91.000 PHE 43 1.000 77.453 25.147 183.949 -99.200 -91.000 TYR 49 0.840 92.955 22.797 179.577 -99.200 -91.000 PHE 53 1.000 84.282 20.411 184.061 -99.200 -91.000 PHE 65 1.000 76.332 18.407 168.730 -99.200 -91.000 TYR 67 0.840 86.471 16.207 170.660 -99.200 -91.000 HIS 71 0.900 90.826 16.899 165.145 -99.200 -91.000 PHE 75 1.000 88.572 22.679 152.506 -99.200 -91.000 TYR 76 0.840 87.388 18.609 159.847 -99.200 -91.000 TRP 78 1.040 81.838 28.165 161.574 -99.200 -91.000 TRP6 78 1.020 82.137 29.693 163.348 -99.200 -91.000 HIS 79 0.900 74.655 29.227 162.897 -99.200 -91.000 HIS 80 0.900 78.044 32.249 161.826 -99.200 -91.000 TYR 85 0.840 92.984 20.514 162.007 -99.200 -91.000 PHE 90 1.000 89.847 22.612 163.796 -99.200 -91.000 TRP 134 1.040 88.669 17.287 175.567 -99.200 -91.000 TRP6 134 1.020 87.024 18.799 174.784 -99.200 -91.000 TRP 151 1.040 85.321 36.188 167.678 -99.200 -91.000 TRP6 151 1.020 85.229 34.345 166.197 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z8yT1 ARG 114 HA -0.14 -0.07 0.19 -0.75 4.34 3.56 1z8yT1 ARG 114 HB2 -0.69 -0.01 0.02 -0.04 1.90 1.18 1z8yT1 ARG 114 HB3 -0.45 -0.00 0.24 -0.04 1.80 1.55 1z8yT1 ARG 114 HG2 -0.39 0.07 0.07 -0.04 1.67 1.38 1z8yT1 ARG 114 HG3 -0.30 -0.07 0.06 -0.04 1.67 1.32 1z8yT1 ARG 114 HD2 -0.60 -0.07 0.05 -0.04 3.22 2.55 1z8yT1 ARG 114 HD3 -1.71 -0.05 0.05 -0.04 3.22 1.47 1z8yT1 LEU 115 H -0.44 0.38 0.20 -0.55 8.37 7.96 1z8yT1 LEU 115 HA 0.07 0.31 1.02 -0.75 4.35 5.00 1z8yT1 LEU 115 HB2 0.07 -0.03 0.02 -0.04 1.64 1.66 1z8yT1 LEU 115 HB3 -0.09 -0.06 0.10 -0.04 1.64 1.55 1z8yT1 LEU 115 HG 0.09 -0.00 -0.06 -0.04 1.64 1.63 1z8yT1 LEU 115 HD13 0.14 0.09 -0.03 -0.04 0.93 1.09 1z8yT1 LEU 115 HD23 -0.24 -0.03 -0.03 -0.04 0.89 0.55 1z8yT1 PHE 116 H 0.28 0.66 0.34 -0.55 8.34 9.06 1z8yT1 PHE 116 HA 0.08 0.13 0.84 -0.75 4.62 4.92 1z8yT1 PHE 116 HB2 0.06 -0.05 -0.05 -0.04 3.15 3.07 1z8yT1 PHE 116 HB3 0.07 0.03 -0.02 -0.04 3.06 3.10 1z8yT1 PHE 116 HD2 0.08 0.09 -0.21 -0.04 7.28 7.19 1z8yT1 PHE 116 HE2 -0.01 -0.01 -0.16 -0.04 7.38 7.16 1z8yT1 PHE 116 HZ -0.11 -0.01 -0.10 -0.04 7.32 7.06 1z8yT1 ASP 117 H 0.16 0.14 0.19 -0.55 8.40 8.35 1z8yT1 ASP 117 HA -0.07 0.24 0.73 -0.75 4.63 4.77 1z8yT1 ASP 117 HB2 0.05 -0.06 0.13 -0.04 2.71 2.78 1z8yT1 ASP 117 HB3 -0.03 0.04 -0.05 -0.04 2.70 2.62 1z8yT1 VAL 118 H -0.16 0.69 0.28 -0.55 8.24 8.50 1z8yT1 VAL 118 HA -0.02 0.21 0.62 -0.75 4.13 4.18 1z8yT1 VAL 118 HB -0.08 -0.08 -0.21 -0.04 2.12 1.70 1z8yT1 VAL 118 HG13 -0.06 0.02 -0.52 -0.04 0.97 0.37 1z8yT1 VAL 118 HG23 -0.02 0.02 -0.44 -0.04 0.95 0.46 1z8yT1 LYS 119 H -0.02 0.74 0.18 -0.55 8.42 8.76 1z8yT1 LYS 119 HA -0.03 0.27 0.98 -0.75 4.32 4.79 1z8yT1 LYS 119 HB2 -0.01 -0.00 0.03 -0.04 1.87 1.85 1z8yT1 LYS 119 HB3 -0.01 -0.02 -0.11 -0.04 1.79 1.60 1z8yT1 LYS 119 HG2 -0.01 0.13 -0.33 -0.04 1.46 1.20 1z8yT1 LYS 119 HG3 -0.01 -0.13 -0.32 -0.04 1.46 0.96 1z8yT1 LYS 119 HD2 0.01 -0.06 -0.06 -0.04 1.69 1.54 1z8yT1 LYS 119 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 1z8yT1 LYS 119 HE2 0.01 -0.06 0.01 -0.04 2.99 2.90 1z8yT1 LYS 119 HE3 0.00 0.23 0.06 -0.04 2.99 3.25 1z8yT1 ASN 120 H -0.01 0.52 0.15 -0.55 8.53 8.64 1z8yT1 ASN 120 HA -0.01 0.24 0.70 -0.75 4.76 4.94 1z8yT1 ASN 120 HB2 -0.00 -0.03 0.21 -0.04 2.88 3.01 1z8yT1 ASN 120 HB3 -0.01 0.12 0.08 -0.04 2.79 2.95 1z8yT1 ASN 120 HD21 0.00 0.01 -0.02 -0.04 7.03 6.98 1z8yT1 ASN 120 HD22 0.00 0.10 0.01 -0.04 7.74 7.81 1z8yT1 GLU 121 H -0.00 0.20 0.17 -0.55 8.60 8.42 1z8yT1 GLU 121 HA -0.00 0.16 0.43 -0.75 4.29 4.12 1z8yT1 GLU 121 HB2 -0.00 -0.03 0.13 -0.04 2.09 2.15 1z8yT1 GLU 121 HB3 -0.00 0.03 0.05 -0.04 1.99 2.03 1z8yT1 GLU 121 HG2 -0.00 0.01 0.06 -0.04 2.34 2.36 1z8yT1 GLU 121 HG3 -0.00 0.01 0.04 -0.04 2.34 2.35 1z8yT1 ASP 122 H -0.00 0.01 -0.31 -0.55 8.40 7.54 1z8yT1 ASP 122 HA -0.00 0.20 0.60 -0.75 4.63 4.67 1z8yT1 ASP 122 HB2 0.00 -0.02 0.05 -0.04 2.71 2.71 1z8yT1 ASP 122 HB3 -0.00 -0.07 0.00 -0.04 2.70 2.59 1z8yT1 GLY 123 H -0.00 0.46 -0.62 -0.55 8.43 7.72 1z8yT1 GLY 123 HA2 -0.00 0.07 0.22 -0.51 4.01 3.79 1z8yT1 GLY 123 HA3 -0.00 0.11 0.38 -0.51 4.01 3.99 1z8yT1 ASP 124 H -0.00 -0.06 -0.51 -0.55 8.40 7.28 1z8yT1 ASP 124 HA -0.01 0.12 0.45 -0.75 4.63 4.45 1z8yT1 ASP 124 HB2 -0.00 -0.08 -0.03 -0.04 2.71 2.56 1z8yT1 ASP 124 HB3 -0.00 0.08 0.01 -0.04 2.70 2.74 1z8yT1 VAL 125 H -0.02 0.14 0.18 -0.55 8.24 8.00 1z8yT1 VAL 125 HA -0.06 0.21 0.70 -0.75 4.13 4.23 1z8yT1 VAL 125 HB -0.03 -0.02 0.22 -0.04 2.12 2.25 1z8yT1 VAL 125 HG13 -0.19 -0.01 0.03 -0.04 0.97 0.76 1z8yT1 VAL 125 HG23 -0.02 -0.00 0.08 -0.04 0.95 0.97 1z8yT1 ILE 126 H -0.06 0.62 0.38 -0.55 8.25 8.64 1z8yT1 ILE 126 HA -0.00 0.10 0.84 -0.75 4.18 4.37 1z8yT1 ILE 126 HB 0.01 -0.03 0.11 -0.04 1.89 1.94 1z8yT1 ILE 126 HG12 -0.03 -0.05 -0.28 -0.04 1.49 1.09 1z8yT1 ILE 126 HG13 -0.05 0.14 -0.29 -0.04 1.21 0.97 1z8yT1 ILE 126 HG23 -0.00 0.01 -0.17 -0.04 0.93 0.73 1z8yT1 ILE 126 HD13 -0.02 -0.02 -0.42 -0.04 0.88 0.38 1z8yT1 GLY 127 H -0.20 0.22 0.17 -0.55 8.43 8.08 1z8yT1 GLY 127 HA2 0.01 0.18 0.40 -0.51 4.01 4.08 1z8yT1 GLY 127 HA3 -0.05 0.06 0.44 -0.51 4.01 3.95 1z8yT1 HIS 128 H 0.11 0.57 0.39 -0.55 8.41 8.93 1z8yT1 HIS 128 HA 0.07 0.16 1.03 -0.75 4.63 5.13 1z8yT1 HIS 128 HB2 0.08 -0.09 -0.22 -0.04 3.26 2.99 1z8yT1 HIS 128 HB3 0.07 0.06 -0.00 -0.04 3.20 3.29 1z8yT1 HIS 128 HD2 0.07 0.06 -0.28 -0.04 6.97 6.78 1z8yT1 HIS 128 HE1 -0.09 -0.07 -0.07 -0.04 7.75 7.47 1z8yT1 ALA 129 H 0.24 0.57 0.37 -0.55 8.40 9.03 1z8yT1 ALA 129 HA 0.17 0.30 0.95 -0.75 4.34 5.01 1z8yT1 ALA 129 HB3 0.17 -0.05 -0.09 -0.04 1.41 1.40 1z8yT1 LEU 130 H 0.22 0.52 0.42 -0.55 8.37 8.99 1z8yT1 LEU 130 HA 0.29 0.32 1.13 -0.75 4.35 5.33 1z8yT1 LEU 130 HB2 0.21 0.11 -0.13 -0.04 1.64 1.78 1z8yT1 LEU 130 HB3 0.20 -0.05 0.10 -0.04 1.64 1.85 1z8yT1 LEU 130 HG 0.31 -0.01 -0.28 -0.04 1.64 1.61 1z8yT1 LEU 130 HD13 0.30 0.04 0.02 -0.04 0.93 1.26 1z8yT1 LEU 130 HD23 0.14 -0.01 -0.11 -0.04 0.89 0.87 1z8yT1 ALA 131 H 0.26 0.79 0.35 -0.55 8.40 9.25 1z8yT1 ALA 131 HA 0.12 0.20 0.79 -0.75 4.34 4.70 1z8yT1 ALA 131 HB3 0.15 -0.02 0.09 -0.04 1.41 1.59 1z8yT1 MET 132 H 0.07 0.83 0.31 -0.55 8.47 9.13 1z8yT1 MET 132 HA 0.12 0.12 0.76 -0.75 4.52 4.77 1z8yT1 MET 132 HB2 0.23 0.04 -0.25 -0.04 2.15 2.14 1z8yT1 MET 132 HB3 0.06 0.02 -0.13 -0.04 2.03 1.93 1z8yT1 MET 132 HG2 -0.08 -0.02 -0.31 -0.04 2.63 2.18 1z8yT1 MET 132 HG3 0.12 0.13 -0.22 -0.04 2.56 2.55 1z8yT1 MET 132 HE3 -0.03 0.00 -0.20 -0.04 2.10 1.83 1z8yT1 GLU 133 H 0.02 0.61 0.17 -0.55 8.60 8.86 1z8yT1 GLU 133 HA -0.04 0.06 0.38 -0.75 4.29 3.94 1z8yT1 GLU 133 HB2 -0.23 0.07 -0.19 -0.04 2.09 1.69 1z8yT1 GLU 133 HB3 -0.16 0.00 0.19 -0.04 1.99 1.98 1z8yT1 GLU 133 HG2 -0.03 0.08 0.13 -0.04 2.34 2.49 1z8yT1 GLU 133 HG3 -0.18 -0.00 -0.04 -0.04 2.34 2.07 1z8yT1 GLY 134 H -0.02 0.11 -0.20 -0.55 8.43 7.78 1z8yT1 GLY 134 HA2 -0.02 -0.01 0.31 -0.51 4.01 3.78 1z8yT1 GLY 134 HA3 -0.03 0.12 0.54 -0.51 4.01 4.12 1z8yT1 LYS 135 H -0.02 0.58 -0.26 -0.55 8.42 8.16 1z8yT1 LYS 135 HA -0.01 -0.06 0.89 -0.75 4.32 4.39 1z8yT1 LYS 135 HB2 0.08 0.17 0.18 -0.04 1.87 2.26 1z8yT1 LYS 135 HB3 0.03 -0.08 -0.09 -0.04 1.79 1.62 1z8yT1 LYS 135 HG2 -0.07 0.11 -0.14 -0.04 1.46 1.33 1z8yT1 LYS 135 HG3 -0.02 0.00 -0.13 -0.04 1.46 1.27 1z8yT1 LYS 135 HD2 0.04 -0.05 -0.12 -0.04 1.69 1.52 1z8yT1 LYS 135 HD3 0.09 -0.05 -0.15 -0.04 1.68 1.53 1z8yT1 LYS 135 HE2 -0.27 -0.01 -0.08 -0.04 2.99 2.59 1z8yT1 LYS 135 HE3 -0.22 -0.06 -0.07 -0.04 2.99 2.60 1z8yT1 VAL 136 H -0.01 0.60 0.26 -0.55 8.24 8.54 1z8yT1 VAL 136 HA 0.10 0.23 0.81 -0.75 4.13 4.52 1z8yT1 VAL 136 HB 0.16 -0.04 -0.10 -0.04 2.12 2.09 1z8yT1 VAL 136 HG13 0.08 -0.01 -0.14 -0.04 0.97 0.86 1z8yT1 VAL 136 HG23 -0.11 0.02 -0.15 -0.04 0.95 0.67 1z8yT1 MET 137 H 0.20 0.45 0.37 -0.55 8.47 8.94 1z8yT1 MET 137 HA 0.34 0.30 1.01 -0.75 4.52 5.42 1z8yT1 MET 137 HB2 0.23 -0.03 0.03 -0.04 2.15 2.35 1z8yT1 MET 137 HB3 0.19 -0.00 -0.20 -0.04 2.03 1.98 1z8yT1 MET 137 HG2 0.15 0.15 0.02 -0.04 2.63 2.91 1z8yT1 MET 137 HG3 0.19 -0.01 -0.09 -0.04 2.56 2.61 1z8yT1 MET 137 HE3 -0.08 -0.00 -0.19 -0.04 2.10 1.79 1z8yT1 LYS 138 H 0.22 0.59 0.38 -0.55 8.42 9.06 1z8yT1 LYS 138 HA 0.12 0.24 0.73 -0.75 4.32 4.66 1z8yT1 LYS 138 HB2 -0.00 0.14 0.04 -0.04 1.87 2.01 1z8yT1 LYS 138 HB3 0.06 -0.07 -0.06 -0.04 1.79 1.68 1z8yT1 LYS 138 HG2 -0.05 -0.06 -0.16 -0.04 1.46 1.15 1z8yT1 LYS 138 HG3 -0.06 -0.02 -0.25 -0.04 1.46 1.08 1z8yT1 LYS 138 HD2 -0.23 -0.08 -0.20 -0.04 1.69 1.15 1z8yT1 LYS 138 HD3 -0.55 -0.05 -0.16 -0.04 1.68 0.88 1z8yT1 LYS 138 HE2 -0.10 0.00 -0.14 -0.04 2.99 2.71 1z8yT1 LYS 138 HE3 -0.16 -0.06 -0.14 -0.04 2.99 2.59 1z8yT1 PRO 139 HA 0.07 0.33 0.78 -0.51 4.44 5.12 1z8yT1 PRO 139 HB2 -0.23 -0.08 0.06 -0.04 2.28 1.98 1z8yT1 PRO 139 HB3 0.04 0.05 0.17 -0.04 2.02 2.23 1z8yT1 PRO 139 HG2 0.06 -0.02 -0.10 -0.04 2.03 1.93 1z8yT1 PRO 139 HG3 0.09 0.05 0.05 -0.04 2.03 2.18 1z8yT1 PRO 139 HD2 0.01 0.13 0.21 -0.04 3.68 4.00 1z8yT1 PRO 139 HD3 0.10 0.22 0.27 -0.04 3.65 4.20 1z8yT1 LEU 140 H 0.08 0.45 -0.23 -0.55 8.37 8.12 1z8yT1 LEU 140 HA -0.00 0.14 0.21 -0.75 4.35 3.95 1z8yT1 LEU 140 HB2 0.08 0.02 -0.34 -0.04 1.64 1.36 1z8yT1 LEU 140 HB3 0.08 -0.06 -0.09 -0.04 1.64 1.53 1z8yT1 LEU 140 HG 0.04 0.04 -0.21 -0.04 1.64 1.47 1z8yT1 LEU 140 HD13 0.03 0.01 -0.09 -0.04 0.93 0.83 1z8yT1 LEU 140 HD23 0.05 -0.02 -0.06 -0.04 0.89 0.81 1z8yT1 HIS 141 H 0.11 0.10 -0.21 -0.55 8.41 7.87 1z8yT1 HIS 141 HA 0.01 0.06 0.20 -0.75 4.63 4.15 1z8yT1 HIS 141 HB2 0.02 -0.01 0.09 -0.04 3.26 3.32 1z8yT1 HIS 141 HB3 0.01 -0.06 0.06 -0.04 3.20 3.17 1z8yT1 HIS 141 HD2 0.05 -0.03 -0.18 -0.04 6.97 6.77 1z8yT1 HIS 141 HE1 0.03 0.18 0.13 -0.04 7.75 8.05 1z8yT1 VAL 142 H -0.27 0.26 -0.75 -0.55 8.24 6.94 1z8yT1 VAL 142 HA -0.11 0.06 0.48 -0.75 4.13 3.81 1z8yT1 VAL 142 HB -0.14 0.17 0.07 -0.04 2.12 2.17 1z8yT1 VAL 142 HG13 -0.07 -0.02 -0.32 -0.04 0.97 0.52 1z8yT1 VAL 142 HG23 -0.33 -0.00 -0.02 -0.04 0.95 0.56 1z8yT1 LYS 143 H -0.01 0.21 0.08 -0.55 8.42 8.14 1z8yT1 LYS 143 HA -0.04 0.17 0.64 -0.75 4.32 4.33 1z8yT1 LYS 143 HB2 -0.00 -0.08 0.20 -0.04 1.87 1.94 1z8yT1 LYS 143 HB3 -0.01 -0.02 0.03 -0.04 1.79 1.74 1z8yT1 LYS 143 HG2 0.01 0.12 -0.24 -0.04 1.46 1.31 1z8yT1 LYS 143 HG3 0.03 -0.03 0.08 -0.04 1.46 1.49 1z8yT1 LYS 143 HD2 0.02 -0.06 -0.01 -0.04 1.69 1.60 1z8yT1 LYS 143 HD3 0.00 -0.05 -0.03 -0.04 1.68 1.57 1z8yT1 LYS 143 HE2 0.04 -0.01 -0.10 -0.04 2.99 2.87 1z8yT1 LYS 143 HE3 0.02 -0.11 -0.07 -0.04 2.99 2.78 1z8yT1 GLY 144 H -0.07 0.40 0.09 -0.55 8.43 8.30 1z8yT1 GLY 144 HA2 -0.03 0.03 0.48 -0.51 4.01 3.98 1z8yT1 GLY 144 HA3 -0.04 0.04 0.06 -0.51 4.01 3.56 1z8yT1 THR 145 H -0.03 0.63 0.23 -0.55 8.28 8.56 1z8yT1 THR 145 HA -0.05 0.20 0.89 -0.75 4.39 4.68 1z8yT1 THR 145 HB -0.01 -0.05 -0.03 -0.04 4.32 4.19 1z8yT1 THR 145 HG23 -0.00 0.05 -0.04 -0.04 1.22 1.19 1z8yT1 ILE 146 H -0.04 0.20 0.10 -0.55 8.25 7.97 1z8yT1 ILE 146 HA 0.02 0.22 0.54 -0.75 4.18 4.21 1z8yT1 ILE 146 HB 0.02 -0.00 -0.08 -0.04 1.89 1.79 1z8yT1 ILE 146 HG12 -0.01 0.04 -0.20 -0.04 1.49 1.28 1z8yT1 ILE 146 HG13 -0.12 0.02 -0.11 -0.04 1.21 0.96 1z8yT1 ILE 146 HG23 0.01 -0.02 -0.32 -0.04 0.93 0.55 1z8yT1 ILE 146 HD13 0.02 0.02 -0.19 -0.04 0.88 0.70 1z8yT1 ASP 147 H 0.08 0.91 0.29 -0.55 8.40 9.13 1z8yT1 ASP 147 HA 0.05 0.04 0.42 -0.75 4.63 4.39 1z8yT1 ASP 147 HB2 0.05 0.03 0.07 -0.04 2.71 2.83 1z8yT1 ASP 147 HB3 0.12 -0.11 0.28 -0.04 2.70 2.96 1z8yT1 HIS 148 H 0.08 0.67 0.13 -0.55 8.41 8.74 1z8yT1 HIS 148 HA 0.04 0.15 0.52 -0.75 4.63 4.58 1z8yT1 HIS 148 HB2 -0.03 0.18 -0.36 -0.04 3.26 3.01 1z8yT1 HIS 148 HB3 -0.14 -0.13 -0.15 -0.04 3.20 2.74 1z8yT1 HIS 148 HD2 0.24 0.12 0.04 -0.04 6.97 7.33 1z8yT1 HIS 148 HE1 -0.03 0.02 0.01 -0.04 7.75 7.71 1z8yT1 PRO 149 HA -0.04 0.12 0.33 -0.51 4.44 4.33 1z8yT1 PRO 149 HB2 -0.09 0.05 0.01 -0.04 2.28 2.21 1z8yT1 PRO 149 HB3 -0.10 0.05 0.10 -0.04 2.02 2.03 1z8yT1 PRO 149 HG2 -0.42 -0.07 0.10 -0.04 2.03 1.60 1z8yT1 PRO 149 HG3 -0.23 0.08 0.07 -0.04 2.03 1.92 1z8yT1 PRO 149 HD2 -0.94 0.12 0.20 -0.04 3.68 3.02 1z8yT1 PRO 149 HD3 -0.23 0.17 0.13 -0.04 3.65 3.69 1z8yT1 VAL 150 H 0.08 0.06 -0.17 -0.55 8.24 7.66 1z8yT1 VAL 150 HA 0.05 0.21 0.63 -0.75 4.13 4.27 1z8yT1 VAL 150 HB 0.22 -0.06 0.09 -0.04 2.12 2.32 1z8yT1 VAL 150 HG13 0.02 0.01 -0.11 -0.04 0.97 0.85 1z8yT1 VAL 150 HG23 0.10 0.00 -0.01 -0.04 0.95 1.00 1z8yT1 LEU 151 H 0.29 0.05 -0.07 -0.55 8.37 8.09 1z8yT1 LEU 151 HA -0.01 0.07 0.24 -0.75 4.35 3.89 1z8yT1 LEU 151 HB2 -0.16 0.04 -0.09 -0.04 1.64 1.39 1z8yT1 LEU 151 HB3 -0.06 0.05 -0.03 -0.04 1.64 1.56 1z8yT1 LEU 151 HG -0.79 -0.09 -0.02 -0.04 1.64 0.70 1z8yT1 LEU 151 HD13 -1.01 0.02 -0.14 -0.04 0.93 -0.24 1z8yT1 LEU 151 HD23 -0.22 -0.00 -0.07 -0.04 0.89 0.55 1z8yT1 SER 152 H 0.09 0.36 -0.46 -0.55 8.46 7.90 1z8yT1 SER 152 HA 0.07 0.02 0.50 -0.75 4.49 4.34 1z8yT1 SER 152 HB2 0.03 -0.08 0.11 -0.04 3.95 3.96 1z8yT1 SER 152 HB3 0.04 0.20 0.16 -0.04 3.93 4.30 1z8yT1 LYS 153 H 0.05 0.52 -0.29 -0.55 8.42 8.15 1z8yT1 LYS 153 HA 0.04 0.15 0.67 -0.75 4.32 4.43 1z8yT1 LYS 153 HB2 0.02 0.08 0.14 -0.04 1.87 2.06 1z8yT1 LYS 153 HB3 0.01 -0.09 0.16 -0.04 1.79 1.84 1z8yT1 LYS 153 HG2 0.02 -0.03 -0.06 -0.04 1.46 1.35 1z8yT1 LYS 153 HG3 0.02 0.04 -0.03 -0.04 1.46 1.46 1z8yT1 LYS 153 HD2 0.00 -0.03 0.05 -0.04 1.69 1.68 1z8yT1 LYS 153 HD3 0.01 -0.01 0.08 -0.04 1.68 1.72 1z8yT1 LYS 153 HE2 0.00 -0.03 0.03 -0.04 2.99 2.96 1z8yT1 LYS 153 HE3 0.01 -0.00 0.02 -0.04 2.99 2.97 1z8yT1 LEU 154 H 0.10 0.27 -0.38 -0.55 8.37 7.82 1z8yT1 LEU 154 HA -0.04 0.05 0.60 -0.75 4.35 4.20 1z8yT1 LEU 154 HB2 -0.16 0.07 -0.06 -0.04 1.64 1.45 1z8yT1 LEU 154 HB3 -0.27 -0.02 -0.01 -0.04 1.64 1.30 1z8yT1 LEU 154 HG -0.02 0.02 -0.07 -0.04 1.64 1.53 1z8yT1 LEU 154 HD13 -0.16 0.00 -0.08 -0.04 0.93 0.65 1z8yT1 LEU 154 HD23 -0.07 -0.01 -0.12 -0.04 0.89 0.65 1z8yT1 LYS 155 H -0.08 0.11 0.15 -0.55 8.42 8.05 1z8yT1 LYS 155 HA 0.10 0.14 0.79 -0.75 4.32 4.60 1z8yT1 LYS 155 HB2 0.01 0.02 0.08 -0.04 1.87 1.94 1z8yT1 LYS 155 HB3 -0.02 -0.02 0.11 -0.04 1.79 1.83 1z8yT1 LYS 155 HG2 -0.05 0.09 -0.30 -0.04 1.46 1.17 1z8yT1 LYS 155 HG3 -0.03 -0.03 -0.01 -0.04 1.46 1.35 1z8yT1 LYS 155 HD2 -0.05 -0.01 0.09 -0.04 1.69 1.68 1z8yT1 LYS 155 HD3 -0.11 -0.03 0.15 -0.04 1.68 1.65 1z8yT1 LYS 155 HE2 -0.07 -0.03 0.03 -0.04 2.99 2.88 1z8yT1 LYS 155 HE3 -0.07 0.01 -0.04 -0.04 2.99 2.85 1z8yT1 PHE 156 H 0.31 0.15 0.09 -0.55 8.34 8.33 1z8yT1 PHE 156 HA -0.14 0.29 0.76 -0.75 4.62 4.78 1z8yT1 PHE 156 HB2 -0.05 -0.02 -0.01 -0.04 3.15 3.03 1z8yT1 PHE 156 HB3 -0.08 -0.07 -0.16 -0.04 3.06 2.71 1z8yT1 PHE 156 HD2 -0.01 0.01 -0.42 -0.04 7.28 6.82 1z8yT1 PHE 156 HE2 0.00 0.11 -0.22 -0.04 7.38 7.23 1z8yT1 PHE 156 HZ -0.03 -0.05 -0.17 -0.04 7.32 7.03 1z8yT1 THR 157 H -0.38 0.72 0.35 -0.55 8.28 8.43 1z8yT1 THR 157 HA -0.15 0.09 0.86 -0.75 4.39 4.44 1z8yT1 THR 157 HB -1.28 0.02 0.20 -0.04 4.32 3.22 1z8yT1 THR 157 HG23 -0.18 0.01 -0.10 -0.04 1.22 0.91 1z8yT1 LYS 158 H -0.02 0.15 0.14 -0.55 8.42 8.14 1z8yT1 LYS 158 HA 0.12 0.14 0.64 -0.75 4.32 4.46 1z8yT1 LYS 158 HB2 0.05 -0.01 0.14 -0.04 1.87 2.01 1z8yT1 LYS 158 HB3 0.07 -0.08 0.06 -0.04 1.79 1.80 1z8yT1 LYS 158 HG2 0.05 0.06 -0.02 -0.04 1.46 1.50 1z8yT1 LYS 158 HG3 0.03 0.04 0.03 -0.04 1.46 1.51 1z8yT1 LYS 158 HD2 0.03 -0.04 0.03 -0.04 1.69 1.66 1z8yT1 LYS 158 HD3 0.03 -0.00 -0.01 -0.04 1.68 1.66 1z8yT1 LYS 158 HE2 0.01 0.01 0.01 -0.04 2.99 2.99 1z8yT1 LYS 158 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.95 1z8yT1 SER 159 H 0.22 0.80 0.15 -0.55 8.46 9.09 1z8yT1 SER 159 HA 0.26 0.15 0.74 -0.75 4.49 4.88 1z8yT1 SER 159 HB2 0.55 0.11 -0.14 -0.04 3.95 4.42 1z8yT1 SER 159 HB3 0.32 -0.03 0.06 -0.04 3.93 4.24 1z8yT1 SER 160 H 0.09 0.23 -0.17 -0.55 8.46 8.07 1z8yT1 SER 160 HA 0.04 0.05 0.43 -0.75 4.49 4.25 1z8yT1 SER 160 HB2 0.00 0.01 0.03 -0.04 3.95 3.95 1z8yT1 SER 160 HB3 -0.00 0.06 0.01 -0.04 3.93 3.96 1z8yT1 ALA 161 H -0.11 0.12 -0.20 -0.55 8.40 7.66 1z8yT1 ALA 161 HA -0.24 0.09 0.38 -0.75 4.34 3.82 1z8yT1 ALA 161 HB3 -0.54 0.01 0.05 -0.04 1.41 0.90 1z8yT1 TYR 162 H -0.10 0.39 -0.37 -0.55 8.29 7.65 1z8yT1 TYR 162 HA -0.05 0.20 0.75 -0.75 4.56 4.70 1z8yT1 TYR 162 HB2 -0.01 0.06 0.02 -0.04 3.06 3.08 1z8yT1 TYR 162 HB3 -0.12 0.03 0.03 -0.04 2.98 2.88 1z8yT1 TYR 162 HD2 -0.06 0.02 -0.20 -0.04 7.15 6.88 1z8yT1 TYR 162 HE2 -0.04 0.00 -0.13 -0.04 6.85 6.64 1z8yT1 ASP 163 H 0.01 0.41 -0.18 -0.55 8.40 8.09 1z8yT1 ASP 163 HA 0.07 0.00 0.33 -0.75 4.63 4.28 1z8yT1 ASP 163 HB2 0.03 0.04 -0.05 -0.04 2.71 2.70 1z8yT1 ASP 163 HB3 0.07 0.20 -0.01 -0.04 2.70 2.92 1z8yT1 MET 164 H 0.16 0.27 -0.24 -0.55 8.47 8.12 1z8yT1 MET 164 HA 0.14 0.28 1.03 -0.75 4.52 5.22 1z8yT1 MET 164 HB2 0.22 -0.07 -0.08 -0.04 2.15 2.18 1z8yT1 MET 164 HB3 0.24 0.02 -0.05 -0.04 2.03 2.20 1z8yT1 MET 164 HG2 0.11 0.26 -0.36 -0.04 2.63 2.60 1z8yT1 MET 164 HG3 0.12 -0.04 -0.12 -0.04 2.56 2.47 1z8yT1 MET 164 HE3 0.22 0.01 -0.18 -0.04 2.10 2.11 1z8yT1 GLU 165 H 0.24 0.61 0.28 -0.55 8.60 9.17 1z8yT1 GLU 165 HA 0.26 0.09 0.67 -0.75 4.29 4.55 1z8yT1 GLU 165 HB2 0.08 -0.06 -0.31 -0.04 2.09 1.75 1z8yT1 GLU 165 HB3 0.08 0.06 -0.07 -0.04 1.99 2.02 1z8yT1 GLU 165 HG2 0.24 0.01 -0.26 -0.04 2.34 2.28 1z8yT1 GLU 165 HG3 0.12 -0.07 -0.27 -0.04 2.34 2.08 1z8yT1 PHE 166 H 0.02 0.55 0.26 -0.55 8.34 8.61 1z8yT1 PHE 166 HA 0.26 0.33 1.09 -0.75 4.62 5.55 1z8yT1 PHE 166 HB2 0.03 0.07 0.07 -0.04 3.15 3.27 1z8yT1 PHE 166 HB3 0.12 -0.03 -0.12 -0.04 3.06 2.99 1z8yT1 PHE 166 HD2 0.06 -0.08 -0.18 -0.04 7.28 7.04 1z8yT1 PHE 166 HE2 0.05 -0.03 -0.19 -0.04 7.38 7.17 1z8yT1 PHE 166 HZ 0.05 -0.03 -0.08 -0.04 7.32 7.22 1z8yT1 ALA 167 H -0.00 0.68 0.38 -0.55 8.40 8.91 1z8yT1 ALA 167 HA -0.33 0.10 0.71 -0.75 4.34 4.07 1z8yT1 ALA 167 HB3 -1.01 0.01 -0.13 -0.04 1.41 0.24 1z8yT1 GLN 168 H -0.14 0.12 0.16 -0.55 8.47 8.07 1z8yT1 GLN 168 HA -0.02 0.17 0.73 -0.75 4.36 4.48 1z8yT1 GLN 168 HB2 -0.03 -0.03 0.13 -0.04 2.15 2.19 1z8yT1 GLN 168 HB3 -0.06 -0.06 0.11 -0.04 2.02 1.97 1z8yT1 GLN 168 HG2 -0.04 0.15 -0.16 -0.04 2.40 2.31 1z8yT1 GLN 168 HG3 -0.02 0.16 0.19 -0.04 2.39 2.67 1z8yT1 GLN 168 HE21 -0.02 -0.04 0.01 -0.04 6.97 6.88 1z8yT1 GLN 168 HE22 -0.03 -0.03 0.01 -0.04 7.69 7.59 1z8yT1 LEU 169 H -0.04 0.68 0.33 -0.55 8.37 8.80 1z8yT1 LEU 169 HA -0.08 0.06 0.44 -0.75 4.35 4.02 1z8yT1 LEU 169 HB2 -0.03 0.07 -0.12 -0.04 1.64 1.52 1z8yT1 LEU 169 HB3 -0.03 0.00 -0.22 -0.04 1.64 1.35 1z8yT1 LEU 169 HG -0.01 -0.10 -0.60 -0.04 1.64 0.89 1z8yT1 LEU 169 HD13 0.00 -0.03 -0.39 -0.04 0.93 0.48 1z8yT1 LEU 169 HD23 -0.03 -0.01 -0.20 -0.04 0.89 0.61 1z8yT1 PRO 170 HA -0.03 0.11 0.42 -0.51 4.44 4.43 1z8yT1 PRO 170 HB2 -0.02 -0.12 0.00 -0.04 2.28 2.10 1z8yT1 PRO 170 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 1z8yT1 PRO 170 HG2 -0.04 -0.02 -0.00 -0.04 2.03 1.92 1z8yT1 PRO 170 HG3 -0.04 0.13 -0.00 -0.04 2.03 2.08 1z8yT1 PRO 170 HD2 -0.09 0.04 0.12 -0.04 3.68 3.71 1z8yT1 PRO 170 HD3 -0.09 0.26 0.15 -0.04 3.65 3.93 1z8yT1 VAL 171 H -0.01 0.15 0.14 -0.55 8.24 7.97 1z8yT1 VAL 171 HA -0.01 0.14 0.33 -0.75 4.13 3.84 1z8yT1 VAL 171 HB -0.01 -0.04 0.11 -0.04 2.12 2.14 1z8yT1 VAL 171 HG13 -0.01 0.02 -0.07 -0.04 0.97 0.87 1z8yT1 VAL 171 HG23 -0.01 0.02 0.09 -0.04 0.95 1.00 1z8yT1 ASN 172 H -0.00 0.06 -0.21 -0.55 8.53 7.83 1z8yT1 ASN 172 HA 0.00 0.11 0.35 -0.75 4.76 4.48 1z8yT1 ASN 172 HB2 0.02 0.05 0.05 -0.04 2.88 2.96 1z8yT1 ASN 172 HB3 0.01 -0.00 0.06 -0.04 2.79 2.82 1z8yT1 ASN 172 HD21 0.04 0.00 -0.03 -0.04 7.03 7.00 1z8yT1 ASN 172 HD22 0.02 0.02 -0.01 -0.04 7.74 7.74 1z8yT1 MET 173 H -0.01 0.28 -0.39 -0.55 8.47 7.81 1z8yT1 MET 173 HA 0.01 0.16 0.62 -0.75 4.52 4.55 1z8yT1 MET 173 HB2 -0.03 0.06 -0.02 -0.04 2.15 2.12 1z8yT1 MET 173 HB3 0.00 0.02 -0.03 -0.04 2.03 1.99 1z8yT1 MET 173 HG2 0.04 0.06 -0.08 -0.04 2.63 2.61 1z8yT1 MET 173 HG3 -0.00 -0.11 -0.11 -0.04 2.56 2.29 1z8yT1 MET 173 HE3 -0.17 -0.03 -0.03 -0.04 2.10 1.82 1z8yT1 ARG 174 H -0.01 0.36 -0.29 -0.55 8.46 7.97 1z8yT1 ARG 174 HA -0.01 -0.02 0.21 -0.75 4.34 3.76 1z8yT1 ARG 174 HB2 -0.01 0.10 0.05 -0.04 1.90 2.00 1z8yT1 ARG 174 HB3 -0.01 -0.04 0.05 -0.04 1.80 1.76 1z8yT1 ARG 174 HG2 -0.02 -0.05 -0.07 -0.04 1.67 1.49 1z8yT1 ARG 174 HG3 -0.02 0.25 -0.16 -0.04 1.67 1.70 1z8yT1 ARG 174 HD2 -0.01 -0.05 0.01 -0.04 3.22 3.13 1z8yT1 ARG 174 HD3 -0.02 -0.04 -0.00 -0.04 3.22 3.12 1z8yT1 SER 175 H -0.01 0.15 -0.53 -0.55 8.46 7.52 1z8yT1 SER 175 HA -0.01 0.03 0.29 -0.75 4.49 4.05 1z8yT1 SER 175 HB2 -0.01 -0.00 0.00 -0.04 3.95 3.90 1z8yT1 SER 175 HB3 -0.01 -0.02 0.06 -0.04 3.93 3.93 1z8yT1 GLU 176 H -0.02 0.12 -0.05 -0.55 8.60 8.10 1z8yT1 GLU 176 HA -0.04 0.26 0.89 -0.75 4.29 4.65 1z8yT1 GLU 176 HB2 -0.08 0.03 0.20 -0.04 2.09 2.19 1z8yT1 GLU 176 HB3 -0.04 -0.04 0.04 -0.04 1.99 1.91 1z8yT1 GLU 176 HG2 -0.04 -0.04 0.04 -0.04 2.34 2.26 1z8yT1 GLU 176 HG3 -0.03 -0.05 0.08 -0.04 2.34 2.29 1z8yT1 ALA 177 H -0.03 0.20 -0.61 -0.55 8.40 7.41 1z8yT1 ALA 177 HA -0.08 0.06 0.32 -0.75 4.34 3.89 1z8yT1 ALA 177 HB3 0.01 -0.01 -0.14 -0.04 1.41 1.22 1z8yT1 PHE 178 H 0.05 0.65 0.39 -0.55 8.34 8.88 1z8yT1 PHE 178 HA 0.02 0.12 0.58 -0.75 4.62 4.58 1z8yT1 PHE 178 HB2 0.04 0.06 0.24 -0.04 3.15 3.44 1z8yT1 PHE 178 HB3 0.05 -0.05 -0.00 -0.04 3.06 3.02 1z8yT1 PHE 178 HD2 0.03 0.05 0.11 -0.04 7.28 7.43 1z8yT1 PHE 178 HE2 0.01 -0.00 -0.03 -0.04 7.38 7.32 1z8yT1 PHE 178 HZ -0.00 -0.04 -0.02 -0.04 7.32 7.21 1z8yT1 THR 179 H 0.24 0.22 0.28 -0.55 8.28 8.48 1z8yT1 THR 179 HA 0.08 0.10 0.85 -0.75 4.39 4.66 1z8yT1 THR 179 HB 0.08 0.00 0.17 -0.04 4.32 4.53 1z8yT1 THR 179 HG23 0.03 -0.02 -0.15 -0.04 1.22 1.04 1z8yT1 TYR 180 H 0.10 0.15 0.16 -0.55 8.29 8.16 1z8yT1 TYR 180 HA 0.01 0.26 1.03 -0.75 4.56 5.10 1z8yT1 TYR 180 HB2 -0.14 -0.02 -0.08 -0.04 3.06 2.78 1z8yT1 TYR 180 HB3 -0.15 -0.04 0.01 -0.04 2.98 2.75 1z8yT1 TYR 180 HD2 0.06 -0.10 -0.34 -0.04 7.15 6.73 1z8yT1 TYR 180 HE2 0.27 -0.04 -0.41 -0.04 6.85 6.62 1z8yT1 THR 181 H -0.86 0.69 0.21 -0.55 8.28 7.77 1z8yT1 THR 181 HA -0.05 0.12 0.80 -0.75 4.39 4.51 1z8yT1 THR 181 HB -0.06 0.03 -0.11 -0.04 4.32 4.14 1z8yT1 THR 181 HG23 -0.08 0.02 -0.12 -0.04 1.22 0.99 1z8yT1 SER 182 H 0.04 0.13 0.06 -0.55 8.46 8.15 1z8yT1 SER 182 HA 0.17 0.25 0.68 -0.75 4.49 4.84 1z8yT1 SER 182 HB2 0.07 -0.07 0.03 -0.04 3.95 3.95 1z8yT1 SER 182 HB3 0.26 0.13 -0.24 -0.04 3.93 4.04 1z8yT1 GLU 183 H -0.07 0.02 -0.16 -0.55 8.60 7.84 1z8yT1 GLU 183 HA -0.18 0.08 0.64 -0.75 4.29 4.07 1z8yT1 GLU 183 HB2 -0.03 -0.04 0.13 -0.04 2.09 2.11 1z8yT1 GLU 183 HB3 -0.01 0.04 0.03 -0.04 1.99 2.00 1z8yT1 GLU 183 HG2 -0.01 0.01 0.00 -0.04 2.34 2.30 1z8yT1 GLU 183 HG3 -0.04 0.02 0.01 -0.04 2.34 2.29 1z8yT1 HIS 184 H -0.32 0.19 -0.06 -0.55 8.41 7.68 1z8yT1 HIS 184 HA 0.15 0.09 0.41 -0.75 4.63 4.53 1z8yT1 HIS 184 HB2 -0.37 -0.00 -0.01 -0.04 3.26 2.84 1z8yT1 HIS 184 HB3 -0.07 0.06 -0.08 -0.04 3.20 3.07 1z8yT1 HIS 184 HD2 -0.15 0.23 -0.15 -0.04 6.97 6.86 1z8yT1 HIS 184 HE1 -0.08 -0.09 -0.03 -0.04 7.75 7.51 1z8yT1 PRO 185 HA 0.16 0.00 0.45 -0.51 4.44 4.54 1z8yT1 PRO 185 HB2 0.08 0.10 0.05 -0.04 2.28 2.47 1z8yT1 PRO 185 HB3 0.07 -0.03 0.10 -0.04 2.02 2.12 1z8yT1 PRO 185 HG2 0.13 0.10 -0.05 -0.04 2.03 2.17 1z8yT1 PRO 185 HG3 0.07 0.02 0.00 -0.04 2.03 2.08 1z8yT1 PRO 185 HD2 0.18 0.15 -0.02 -0.04 3.68 3.95 1z8yT1 PRO 185 HD3 0.08 0.04 -0.05 -0.04 3.65 3.68 1z8yT1 GLU 186 H 0.07 -0.00 0.15 -0.55 8.60 8.27 1z8yT1 GLU 186 HA 0.07 0.19 0.41 -0.75 4.29 4.20 1z8yT1 GLU 186 HB2 -0.04 -0.04 0.14 -0.04 2.09 2.11 1z8yT1 GLU 186 HB3 -0.11 0.06 0.17 -0.04 1.99 2.07 1z8yT1 GLU 186 HG2 -0.27 -0.04 0.09 -0.04 2.34 2.08 1z8yT1 GLU 186 HG3 -0.08 -0.02 0.15 -0.04 2.34 2.34 1z8yT1 GLY 187 H -0.02 0.53 0.43 -0.55 8.43 8.82 1z8yT1 GLY 187 HA2 -0.25 -0.03 0.37 -0.51 4.01 3.59 1z8yT1 GLY 187 HA3 -0.04 0.15 0.66 -0.51 4.01 4.27 1z8yT1 PHE 188 H -0.01 0.16 0.19 -0.55 8.34 8.14 1z8yT1 PHE 188 HA 0.15 0.29 1.18 -0.75 4.62 5.50 1z8yT1 PHE 188 HB2 -0.02 -0.05 0.20 -0.04 3.15 3.24 1z8yT1 PHE 188 HB3 0.03 0.08 0.14 -0.04 3.06 3.27 1z8yT1 PHE 188 HD2 0.05 0.05 -0.06 -0.04 7.28 7.28 1z8yT1 PHE 188 HE2 0.04 -0.00 -0.06 -0.04 7.38 7.31 1z8yT1 PHE 188 HZ 0.03 -0.01 -0.05 -0.04 7.32 7.25 1z8yT1 TYR 189 H 0.39 0.85 0.43 -0.55 8.29 9.41 1z8yT1 TYR 189 HA 0.11 0.11 0.80 -0.75 4.56 4.82 1z8yT1 TYR 189 HB2 0.12 -0.05 -0.02 -0.04 3.06 3.07 1z8yT1 TYR 189 HB3 0.03 0.13 0.17 -0.04 2.98 3.27 1z8yT1 TYR 189 HD2 0.08 0.04 -0.30 -0.04 7.15 6.93 1z8yT1 TYR 189 HE2 0.09 0.02 -0.19 -0.04 6.85 6.72 1z8yT1 ASN 190 H 0.21 0.63 0.36 -0.55 8.53 9.18 1z8yT1 ASN 190 HA 0.24 0.22 0.86 -0.75 4.76 5.33 1z8yT1 ASN 190 HB2 0.13 0.07 0.04 -0.04 2.88 3.08 1z8yT1 ASN 190 HB3 0.11 -0.01 -0.21 -0.04 2.79 2.64 1z8yT1 ASN 190 HD21 0.06 0.05 -0.31 -0.04 7.03 6.78 1z8yT1 ASN 190 HD22 0.06 -0.06 -0.27 -0.04 7.74 7.43 1z8yT1 TRP 191 H 0.47 0.65 0.30 -0.55 7.97 8.84 1z8yT1 TRP 191 HA -0.01 0.20 0.63 -0.75 4.62 4.69 1z8yT1 TRP 191 HB2 -0.00 0.14 0.21 -0.04 3.23 3.54 1z8yT1 TRP 191 HB3 0.00 -0.01 -0.06 -0.04 3.23 3.12 1z8yT1 TRP 191 HD1 0.08 0.31 -0.19 -0.04 7.22 7.38 1z8yT1 TRP 191 HE1 0.16 0.10 -0.31 -0.04 10.20 10.11 1z8yT1 TRP 191 HE3 0.07 0.10 -0.08 -0.04 7.59 7.64 1z8yT1 TRP 191 HZ2 0.21 -0.01 -0.19 -0.04 7.44 7.41 1z8yT1 TRP 191 HZ3 0.32 0.12 -0.03 -0.04 7.13 7.50 1z8yT1 TRP 191 HH2 0.32 -0.10 -0.07 -0.04 7.19 7.30 1z8yT1 HIS 192 H -0.08 0.22 0.15 -0.55 8.41 8.16 1z8yT1 HIS 192 HA -0.29 0.08 0.32 -0.75 4.63 3.98 1z8yT1 HIS 192 HB2 -0.43 0.03 0.16 -0.04 3.26 2.98 1z8yT1 HIS 192 HB3 -1.12 -0.02 0.08 -0.04 3.20 2.10 1z8yT1 HIS 192 HD2 -0.20 0.00 0.04 -0.04 6.97 6.76 1z8yT1 HIS 192 HE1 -0.15 -0.01 -0.03 -0.04 7.75 7.51 1z8yT1 HIS 193 H -1.85 0.02 -0.32 -0.55 8.41 5.72 1z8yT1 HIS 193 HA -0.39 0.23 0.82 -0.75 4.63 4.53 1z8yT1 HIS 193 HB2 -0.44 -0.05 -0.08 -0.04 3.26 2.66 1z8yT1 HIS 193 HB3 -0.13 0.03 0.11 -0.04 3.20 3.17 1z8yT1 HIS 193 HD2 -1.38 -0.06 -0.06 -0.04 6.97 5.42 1z8yT1 HIS 193 HE1 -0.03 0.00 -0.06 -0.04 7.75 7.62 1z8yT1 GLY 194 H 0.03 0.47 -0.14 -0.55 8.43 8.24 1z8yT1 GLY 194 HA2 0.08 0.01 0.24 -0.51 4.01 3.84 1z8yT1 GLY 194 HA3 0.18 0.19 0.98 -0.51 4.01 4.84 1z8yT1 ALA 195 H 0.15 0.09 0.18 -0.55 8.40 8.28 1z8yT1 ALA 195 HA 0.19 0.22 0.67 -0.75 4.34 4.68 1z8yT1 ALA 195 HB3 0.10 -0.01 0.10 -0.04 1.41 1.57 1z8yT1 VAL 196 H 0.28 0.68 0.26 -0.55 8.24 8.91 1z8yT1 VAL 196 HA 0.14 0.25 0.84 -0.75 4.13 4.60 1z8yT1 VAL 196 HB 0.18 -0.13 -0.19 -0.04 2.12 1.94 1z8yT1 VAL 196 HG13 0.00 0.02 -0.21 -0.04 0.97 0.74 1z8yT1 VAL 196 HG23 -0.17 0.02 -0.36 -0.04 0.95 0.40 1z8yT1 GLN 197 H 0.18 0.71 0.33 -0.55 8.47 9.14 1z8yT1 GLN 197 HA -0.03 0.24 1.07 -0.75 4.36 4.89 1z8yT1 GLN 197 HB2 0.30 -0.02 0.01 -0.04 2.15 2.40 1z8yT1 GLN 197 HB3 0.08 -0.05 0.13 -0.04 2.02 2.14 1z8yT1 GLN 197 HG2 -0.18 -0.02 -0.19 -0.04 2.40 1.98 1z8yT1 GLN 197 HG3 -0.70 0.03 -0.00 -0.04 2.39 1.67 1z8yT1 GLN 197 HE21 0.03 -0.01 -0.07 -0.04 6.97 6.87 1z8yT1 GLN 197 HE22 -0.08 -0.02 -0.12 -0.04 7.69 7.43 1z8yT1 TYR 198 H 0.00 0.76 0.36 -0.55 8.29 8.86 1z8yT1 TYR 198 HA -0.30 0.33 0.90 -0.75 4.56 4.74 1z8yT1 TYR 198 HB2 -0.25 -0.00 -0.16 -0.04 3.06 2.61 1z8yT1 TYR 198 HB3 -0.04 0.01 0.07 -0.04 2.98 2.98 1z8yT1 TYR 198 HD2 -0.81 0.06 -0.51 -0.04 7.15 5.85 1z8yT1 TYR 198 HE2 -0.42 0.07 -0.32 -0.04 6.85 6.15 1z8yT1 SER 199 H -0.44 0.79 0.23 -0.55 8.46 8.48 1z8yT1 SER 199 HA -0.39 0.03 0.74 -0.75 4.49 4.12 1z8yT1 SER 199 HB2 -0.20 0.07 -0.15 -0.04 3.95 3.63 1z8yT1 SER 199 HB3 -0.17 0.04 -0.07 -0.04 3.93 3.69 1z8yT1 GLY 200 H -0.26 0.16 0.16 -0.55 8.43 7.94 1z8yT1 GLY 200 HA2 -0.17 0.04 0.34 -0.51 4.01 3.71 1z8yT1 GLY 200 HA3 -0.16 0.09 0.37 -0.51 4.01 3.80 1z8yT1 GLY 201 H -0.54 0.01 -0.29 -0.55 8.43 7.07 1z8yT1 GLY 201 HA2 -0.29 0.01 0.19 -0.51 4.01 3.41 1z8yT1 GLY 201 HA3 -0.15 0.07 0.36 -0.51 4.01 3.79 1z8yT1 ARG 202 H -0.47 0.42 -0.39 -0.55 8.46 7.48 1z8yT1 ARG 202 HA -0.06 0.21 1.02 -0.75 4.34 4.75 1z8yT1 ARG 202 HB2 -0.11 -0.02 -0.08 -0.04 1.90 1.66 1z8yT1 ARG 202 HB3 -0.04 -0.01 -0.05 -0.04 1.80 1.65 1z8yT1 ARG 202 HG2 -0.09 0.08 -0.43 -0.04 1.67 1.19 1z8yT1 ARG 202 HG3 -0.12 0.14 -0.13 -0.04 1.67 1.52 1z8yT1 ARG 202 HD2 -0.04 -0.01 -0.07 -0.04 3.22 3.06 1z8yT1 ARG 202 HD3 -0.05 -0.02 -0.05 -0.04 3.22 3.06 1z8yT1 PHE 203 H 0.15 0.22 0.14 -0.55 8.34 8.29 1z8yT1 PHE 203 HA 0.08 0.37 0.88 -0.75 4.62 5.20 1z8yT1 PHE 203 HB2 -0.11 -0.04 0.11 -0.04 3.15 3.07 1z8yT1 PHE 203 HB3 -0.14 0.02 -0.08 -0.04 3.06 2.82 1z8yT1 PHE 203 HD2 -0.15 0.02 -0.17 -0.04 7.28 6.95 1z8yT1 PHE 203 HE2 -0.80 0.03 -0.18 -0.04 7.38 6.38 1z8yT1 PHE 203 HZ -1.31 0.11 -0.17 -0.04 7.32 5.90 1z8yT1 THR 204 H 0.10 0.69 0.40 -0.55 8.28 8.92 1z8yT1 THR 204 HA 0.04 0.29 1.16 -0.75 4.39 5.12 1z8yT1 THR 204 HB 0.05 0.02 -0.00 -0.04 4.32 4.34 1z8yT1 THR 204 HG23 0.01 -0.02 -0.25 -0.04 1.22 0.92 1z8yT1 ILE 205 H 0.07 0.60 0.35 -0.55 8.25 8.72 1z8yT1 ILE 205 HA 0.12 0.20 0.75 -0.75 4.18 4.50 1z8yT1 ILE 205 HB 0.22 0.09 0.10 -0.04 1.89 2.26 1z8yT1 ILE 205 HG12 0.09 0.02 -0.05 -0.04 1.49 1.51 1z8yT1 ILE 205 HG13 0.17 0.05 -0.18 -0.04 1.21 1.21 1z8yT1 ILE 205 HG23 -0.26 0.00 -0.21 -0.04 0.93 0.42 1z8yT1 ILE 205 HD13 0.35 -0.03 -0.10 -0.04 0.88 1.07 1z8yT1 PRO 206 HA 0.09 0.07 0.57 -0.51 4.44 4.66 1z8yT1 PRO 206 HB2 0.10 0.07 -0.03 -0.04 2.28 2.38 1z8yT1 PRO 206 HB3 0.07 0.05 0.12 -0.04 2.02 2.22 1z8yT1 PRO 206 HG2 0.11 0.07 0.08 -0.04 2.03 2.25 1z8yT1 PRO 206 HG3 0.10 0.02 0.06 -0.04 2.03 2.16 1z8yT1 PRO 206 HD2 0.20 0.11 0.16 -0.04 3.68 4.11 1z8yT1 PRO 206 HD3 0.17 0.22 0.20 -0.04 3.65 4.20 1z8yT1 ARG 207 H 0.07 0.26 0.16 -0.55 8.46 8.39 1z8yT1 ARG 207 HA 0.09 -0.03 0.41 -0.75 4.34 4.05 1z8yT1 ARG 207 HB2 0.06 0.07 -0.30 -0.04 1.90 1.68 1z8yT1 ARG 207 HB3 0.05 0.05 0.00 -0.04 1.80 1.86 1z8yT1 ARG 207 HG2 0.06 -0.09 -0.03 -0.04 1.67 1.57 1z8yT1 ARG 207 HG3 0.07 -0.12 -0.15 -0.04 1.67 1.42 1z8yT1 ARG 207 HD2 0.04 0.13 0.01 -0.04 3.22 3.36 1z8yT1 ARG 207 HD3 0.04 -0.05 -0.05 -0.04 3.22 3.11 1z8yT1 GLY 208 H 0.07 0.08 0.11 -0.55 8.43 8.14 1z8yT1 GLY 208 HA2 -0.00 0.01 0.25 -0.51 4.01 3.76 1z8yT1 GLY 208 HA3 0.01 0.11 0.39 -0.51 4.01 4.01 1z8yT1 VAL 209 H 0.06 0.01 -0.14 -0.55 8.24 7.61 1z8yT1 VAL 209 HA -0.06 0.22 0.84 -0.75 4.13 4.38 1z8yT1 VAL 209 HB 0.18 0.09 -0.02 -0.04 2.12 2.33 1z8yT1 VAL 209 HG13 0.22 -0.01 -0.13 -0.04 0.97 1.01 1z8yT1 VAL 209 HG23 0.07 0.02 -0.25 -0.04 0.95 0.75 1z8yT1 GLY 210 H 0.07 0.01 0.07 -0.55 8.43 8.04 1z8yT1 GLY 210 HA2 -0.23 0.21 0.77 -0.51 4.01 4.24 1z8yT1 GLY 210 HA3 -0.03 0.01 0.19 -0.51 4.01 3.68 1z8yT1 GLY 211 H -0.76 0.24 0.06 -0.55 8.43 7.42 1z8yT1 GLY 211 HA2 -1.92 0.07 0.44 -0.51 4.01 2.09 1z8yT1 GLY 211 HA3 -0.61 0.06 0.26 -0.51 4.01 3.21 1z8yT1 ARG 212 H -0.23 0.15 0.11 -0.55 8.46 7.93 1z8yT1 ARG 212 HA 0.10 -0.11 0.43 -0.75 4.34 4.01 1z8yT1 ARG 212 HB2 0.03 -0.00 0.15 -0.04 1.90 2.03 1z8yT1 ARG 212 HB3 -0.04 0.01 0.16 -0.04 1.80 1.88 1z8yT1 ARG 212 HG2 0.01 0.06 -0.20 -0.04 1.67 1.49 1z8yT1 ARG 212 HG3 0.05 0.02 0.00 -0.04 1.67 1.71 1z8yT1 ARG 212 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 1z8yT1 ARG 212 HD3 0.02 0.02 -0.03 -0.04 3.22 3.19 1z8yT1 GLY 213 H 0.16 0.15 0.18 -0.55 8.43 8.38 1z8yT1 GLY 213 HA2 0.06 0.01 -0.04 -0.51 4.01 3.54 1z8yT1 GLY 213 HA3 0.06 0.22 0.54 -0.51 4.01 4.32 1z8yT1 ASP 214 H 0.19 0.45 -0.20 -0.55 8.40 8.30 1z8yT1 ASP 214 HA 0.29 0.15 0.48 -0.75 4.63 4.80 1z8yT1 ASP 214 HB2 0.35 0.10 0.05 -0.04 2.71 3.16 1z8yT1 ASP 214 HB3 0.69 -0.06 0.06 -0.04 2.70 3.34 1z8yT1 SER 215 H 0.38 0.04 -0.25 -0.55 8.46 8.08 1z8yT1 SER 215 HA 0.34 0.12 0.48 -0.75 4.49 4.67 1z8yT1 GLY 216 H 0.20 0.63 0.35 -0.55 8.43 9.06 1z8yT1 GLY 216 HA2 0.15 -0.02 0.38 -0.51 4.01 4.01 1z8yT1 GLY 216 HA3 0.21 0.23 0.97 -0.51 4.01 4.91 1z8yT1 ARG 217 H 0.25 0.32 -0.08 -0.55 8.46 8.39 1z8yT1 ARG 217 HA 0.02 0.11 0.44 -0.75 4.34 4.15 1z8yT1 ARG 217 HB2 0.44 -0.04 0.13 -0.04 1.90 2.39 1z8yT1 ARG 217 HB3 0.10 -0.03 0.12 -0.04 1.80 1.94 1z8yT1 ARG 217 HG2 -0.43 0.01 -0.08 -0.04 1.67 1.13 1z8yT1 ARG 217 HG3 0.16 0.26 0.06 -0.04 1.67 2.11 1z8yT1 ARG 217 HD2 -0.25 -0.02 -0.01 -0.04 3.22 2.89 1z8yT1 ARG 217 HD3 -0.41 -0.13 0.04 -0.04 3.22 2.68 1z8yT1 PRO 218 HA 0.01 0.23 0.91 -0.51 4.44 5.08 1z8yT1 PRO 218 HB2 -0.21 0.02 -0.04 -0.04 2.28 2.01 1z8yT1 PRO 218 HB3 -0.11 0.04 0.08 -0.04 2.02 1.99 1z8yT1 PRO 218 HG2 -0.09 -0.04 0.03 -0.04 2.03 1.89 1z8yT1 PRO 218 HG3 -0.20 0.07 0.03 -0.04 2.03 1.89 1z8yT1 PRO 218 HD2 -0.00 0.01 0.25 -0.04 3.68 3.89 1z8yT1 PRO 218 HD3 0.05 0.27 0.19 -0.04 3.65 4.11 1z8yT1 ILE 219 H -0.12 0.61 0.37 -0.55 8.25 8.57 1z8yT1 ILE 219 HA 0.01 0.19 0.87 -0.75 4.18 4.50 1z8yT1 ILE 219 HB -0.53 -0.09 0.06 -0.04 1.89 1.30 1z8yT1 ILE 219 HG12 -0.35 0.03 -0.16 -0.04 1.49 0.97 1z8yT1 ILE 219 HG13 -0.31 -0.01 -0.29 -0.04 1.21 0.56 1z8yT1 ILE 219 HG23 -0.30 0.01 -0.13 -0.04 0.93 0.47 1z8yT1 ILE 219 HD13 -0.93 -0.01 -0.20 -0.04 0.88 -0.30 1z8yT1 MET 220 H 0.06 0.84 0.39 -0.55 8.47 9.21 1z8yT1 MET 220 HA -0.04 0.25 1.10 -0.75 4.52 5.07 1z8yT1 MET 220 HB2 0.05 -0.03 0.01 -0.04 2.15 2.14 1z8yT1 MET 220 HB3 -0.00 -0.00 0.07 -0.04 2.03 2.06 1z8yT1 MET 220 HG2 -0.01 0.03 -0.17 -0.04 2.63 2.44 1z8yT1 MET 220 HG3 -0.01 -0.01 -0.10 -0.04 2.56 2.40 1z8yT1 MET 220 HE3 -0.19 0.02 -0.31 -0.04 2.10 1.58 1z8yT1 ASP 221 H 0.05 0.44 0.30 -0.55 8.40 8.64 1z8yT1 ASP 221 HA 0.12 0.22 0.88 -0.75 4.63 5.10 1z8yT1 ASP 221 HB2 0.12 -0.00 0.16 -0.04 2.71 2.94 1z8yT1 ASP 221 HB3 0.29 0.10 -0.00 -0.04 2.70 3.05 1z8yT1 ASN 222 H -0.05 0.21 0.16 -0.55 8.53 8.31 1z8yT1 ASN 222 HA 0.00 0.13 0.33 -0.75 4.76 4.47 1z8yT1 ASN 222 HB2 -0.02 -0.01 0.11 -0.04 2.88 2.92 1z8yT1 ASN 222 HB3 -0.01 0.02 0.16 -0.04 2.79 2.93 1z8yT1 ASN 222 HD21 -0.03 0.03 0.05 -0.04 7.03 7.03 1z8yT1 ASN 222 HD22 -0.03 -0.02 0.05 -0.04 7.74 7.71 1z8yT1 SER 223 H 0.03 -0.02 -0.52 -0.55 8.46 7.40 1z8yT1 SER 223 HA 0.02 0.29 1.00 -0.75 4.49 5.04 1z8yT1 SER 223 HB2 0.02 0.05 0.13 -0.04 3.95 4.11 1z8yT1 SER 223 HB3 0.02 -0.02 -0.06 -0.04 3.93 3.83 1z8yT1 GLY 224 H 0.04 0.41 -0.03 -0.55 8.43 8.30 1z8yT1 GLY 224 HA2 0.07 0.04 0.32 -0.51 4.01 3.93 1z8yT1 GLY 224 HA3 0.08 0.13 0.48 -0.51 4.01 4.18 1z8yT1 ARG 225 H 0.03 -0.11 -0.16 -0.55 8.46 7.66 1z8yT1 ARG 225 HA 0.04 0.22 0.85 -0.75 4.34 4.70 1z8yT1 ARG 225 HB2 -0.01 -0.14 -0.04 -0.04 1.90 1.67 1z8yT1 ARG 225 HB3 -0.05 0.10 -0.08 -0.04 1.80 1.73 1z8yT1 ARG 225 HG2 0.03 0.05 -0.10 -0.04 1.67 1.61 1z8yT1 ARG 225 HG3 0.03 0.02 -0.22 -0.04 1.67 1.46 1z8yT1 ARG 225 HD2 -0.01 0.02 -0.16 -0.04 3.22 3.03 1z8yT1 ARG 225 HD3 0.01 0.01 -0.08 -0.04 3.22 3.13 1z8yT1 VAL 226 H -0.06 0.76 0.38 -0.55 8.24 8.77 1z8yT1 VAL 226 HA -0.17 0.19 0.90 -0.75 4.13 4.30 1z8yT1 VAL 226 HB 0.05 -0.01 0.03 -0.04 2.12 2.14 1z8yT1 VAL 226 HG13 0.12 0.00 -0.15 -0.04 0.97 0.90 1z8yT1 VAL 226 HG23 -0.54 0.01 -0.04 -0.04 0.95 0.34 1z8yT1 VAL 227 H -0.15 0.72 0.43 -0.55 8.24 8.69 1z8yT1 VAL 227 HA -0.34 0.26 0.72 -0.75 4.13 4.02 1z8yT1 VAL 227 HB -0.21 0.05 -0.10 -0.04 2.12 1.82 1z8yT1 VAL 227 HG13 -0.75 -0.01 -0.19 -0.04 0.97 -0.02 1z8yT1 VAL 227 HG23 0.03 -0.00 -0.19 -0.04 0.95 0.75 1z8yT1 ALA 228 H -0.08 0.24 0.28 -0.55 8.40 8.30 1z8yT1 ALA 228 HA 0.11 0.24 0.62 -0.75 4.34 4.57 1z8yT1 ALA 228 HB3 -0.53 0.02 -0.16 -0.04 1.41 0.70 1z8yT1 ILE 229 H -0.06 0.56 0.33 -0.55 8.25 8.54 1z8yT1 ILE 229 HA 0.03 0.23 0.96 -0.75 4.18 4.64 1z8yT1 ILE 229 HB 0.04 -0.08 0.13 -0.04 1.89 1.94 1z8yT1 ILE 229 HG12 0.16 0.07 -0.17 -0.04 1.49 1.52 1z8yT1 ILE 229 HG13 0.29 -0.06 -0.27 -0.04 1.21 1.13 1z8yT1 ILE 229 HG23 0.11 0.05 -0.24 -0.04 0.93 0.81 1z8yT1 ILE 229 HD13 0.29 0.01 -0.15 -0.04 0.88 0.99 1z8yT1 VAL 230 H 0.05 0.65 0.20 -0.55 8.24 8.60 1z8yT1 VAL 230 HA -0.10 0.13 0.67 -0.75 4.13 4.08 1z8yT1 VAL 230 HB 0.28 0.05 0.20 -0.04 2.12 2.61 1z8yT1 VAL 230 HG13 0.12 -0.02 -0.11 -0.04 0.97 0.91 1z8yT1 VAL 230 HG23 -0.12 0.02 -0.09 -0.04 0.95 0.72 1z8yT1 LEU 231 H -0.11 0.74 0.48 -0.55 8.37 8.93 1z8yT1 LEU 231 HA 0.12 0.12 0.90 -0.75 4.35 4.74 1z8yT1 LEU 231 HB2 -0.09 0.01 -0.03 -0.04 1.64 1.49 1z8yT1 LEU 231 HB3 0.03 -0.06 0.01 -0.04 1.64 1.58 1z8yT1 LEU 231 HG -0.02 0.05 -0.19 -0.04 1.64 1.44 1z8yT1 LEU 231 HD13 -0.02 -0.00 -0.21 -0.04 0.93 0.65 1z8yT1 LEU 231 HD23 0.08 0.01 -0.04 -0.04 0.89 0.90 1z8yT1 GLY 232 H -0.34 0.35 0.36 -0.55 8.43 8.24 1z8yT1 GLY 232 HA2 -1.30 -0.01 0.37 -0.51 4.01 2.57 1z8yT1 GLY 232 HA3 -0.70 0.13 0.57 -0.51 4.01 3.50 1z8yT1 GLY 233 H -1.11 0.52 0.32 -0.55 8.43 7.61 1z8yT1 GLY 233 HA2 -0.39 0.17 0.84 -0.51 4.01 4.12 1z8yT1 GLY 233 HA3 -0.45 0.00 0.19 -0.51 4.01 3.24 1z8yT1 ALA 234 H -0.05 0.85 0.20 -0.55 8.40 8.85 1z8yT1 ALA 234 HA 0.00 0.28 0.83 -0.75 4.34 4.69 1z8yT1 ALA 234 HB3 -0.03 0.01 -0.27 -0.04 1.41 1.08 1z8yT1 ASP 235 H 0.09 0.23 0.08 -0.55 8.40 8.26 1z8yT1 ASP 235 HA 0.10 0.02 0.58 -0.75 4.63 4.57 1z8yT1 ASP 235 HB2 0.13 0.01 0.11 -0.04 2.71 2.92 1z8yT1 ASP 235 HB3 0.09 0.06 0.22 -0.04 2.70 3.03 1z8yT1 GLU 236 H 0.05 0.65 0.34 -0.55 8.60 9.09 1z8yT1 GLU 236 HA 0.02 0.19 0.84 -0.75 4.29 4.59 1z8yT1 GLU 236 HB2 0.02 0.09 0.19 -0.04 2.09 2.35 1z8yT1 GLU 236 HB3 0.01 -0.07 0.24 -0.04 1.99 2.14 1z8yT1 GLU 236 HG2 0.01 0.03 -0.03 -0.04 2.34 2.31 1z8yT1 GLU 236 HG3 0.01 0.14 -0.15 -0.04 2.34 2.30 1z8yT1 GLY 237 H 0.04 0.12 -0.44 -0.55 8.43 7.60 1z8yT1 GLY 237 HA2 0.03 0.02 0.32 -0.51 4.01 3.88 1z8yT1 GLY 237 HA3 0.02 0.09 0.37 -0.51 4.01 3.98 1z8yT1 THR 238 H 0.03 0.57 0.28 -0.55 8.28 8.60 1z8yT1 THR 238 HA 0.03 0.13 0.68 -0.75 4.39 4.47 1z8yT1 THR 238 HB 0.03 -0.01 0.01 -0.04 4.32 4.30 1z8yT1 THR 238 HG23 0.02 -0.00 0.03 -0.04 1.22 1.23 1z8yT1 ARG 239 H 0.04 0.21 -0.02 -0.55 8.46 8.14 1z8yT1 ARG 239 HA 0.06 0.15 0.80 -0.75 4.34 4.60 1z8yT1 ARG 239 HB2 0.04 -0.04 -0.06 -0.04 1.90 1.79 1z8yT1 ARG 239 HB3 0.06 0.10 -0.00 -0.04 1.80 1.91 1z8yT1 ARG 239 HG2 0.05 0.12 -0.16 -0.04 1.67 1.64 1z8yT1 ARG 239 HG3 0.04 -0.05 -0.20 -0.04 1.67 1.42 1z8yT1 ARG 239 HD2 0.06 -0.02 -0.12 -0.04 3.22 3.11 1z8yT1 ARG 239 HD3 0.05 -0.02 -0.12 -0.04 3.22 3.09 1z8yT1 THR 240 H 0.09 0.80 0.13 -0.55 8.28 8.74 1z8yT1 THR 240 HA 0.08 0.19 0.95 -0.75 4.39 4.86 1z8yT1 THR 240 HB 0.17 0.10 -0.06 -0.04 4.32 4.50 1z8yT1 THR 240 HG23 0.30 -0.01 -0.33 -0.04 1.22 1.14 1z8yT1 ALA 241 H 0.03 0.64 0.24 -0.55 8.40 8.77 1z8yT1 ALA 241 HA 0.01 0.18 0.84 -0.75 4.34 4.62 1z8yT1 ALA 241 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 1z8yT1 LEU 242 H -0.01 0.65 0.33 -0.55 8.37 8.79 1z8yT1 LEU 242 HA -0.21 0.09 0.91 -0.75 4.35 4.38 1z8yT1 LEU 242 HB2 -0.08 -0.03 0.03 -0.04 1.64 1.52 1z8yT1 LEU 242 HB3 -0.23 0.05 0.02 -0.04 1.64 1.45 1z8yT1 LEU 242 HG -0.10 0.09 -0.13 -0.04 1.64 1.46 1z8yT1 LEU 242 HD13 -0.47 -0.02 -0.18 -0.04 0.93 0.22 1z8yT1 LEU 242 HD23 -0.09 -0.03 -0.21 -0.04 0.89 0.52 1z8yT1 SER 243 H -0.29 0.52 0.23 -0.55 8.46 8.38 1z8yT1 SER 243 HA -0.10 0.32 0.86 -0.75 4.49 4.82 1z8yT1 SER 243 HB2 -0.18 -0.03 -0.03 -0.04 3.95 3.67 1z8yT1 SER 243 HB3 -0.24 -0.19 0.03 -0.04 3.93 3.49 1z8yT1 VAL 244 H -0.06 0.50 0.32 -0.55 8.24 8.45 1z8yT1 VAL 244 HA -0.10 0.28 1.15 -0.75 4.13 4.71 1z8yT1 VAL 244 HB -0.15 0.02 -0.08 -0.04 2.12 1.87 1z8yT1 VAL 244 HG13 -0.19 -0.03 -0.43 -0.04 0.97 0.28 1z8yT1 VAL 244 HG23 0.12 -0.00 -0.09 -0.04 0.95 0.94 1z8yT1 VAL 245 H -0.11 0.59 0.40 -0.55 8.24 8.57 1z8yT1 VAL 245 HA -0.24 0.28 1.13 -0.75 4.13 4.54 1z8yT1 VAL 245 HB -0.15 -0.07 0.18 -0.04 2.12 2.03 1z8yT1 VAL 245 HG13 -0.86 -0.00 -0.07 -0.04 0.97 -0.01 1z8yT1 VAL 245 HG23 -0.06 -0.01 -0.03 -0.04 0.95 0.81 1z8yT1 THR 246 H -0.48 0.58 0.33 -0.55 8.28 8.16 1z8yT1 THR 246 HA -0.10 0.17 0.65 -0.75 4.39 4.36 1z8yT1 THR 246 HB 0.23 0.06 0.15 -0.04 4.32 4.71 1z8yT1 THR 246 HG23 0.04 0.01 -0.18 -0.04 1.22 1.05 1z8yT1 TRP 247 H 0.33 0.34 0.13 -0.55 7.97 8.23 1z8yT1 TRP 247 HA -0.12 0.34 0.66 -0.75 4.62 4.75 1z8yT1 TRP 247 HB2 -0.48 -0.02 -0.11 -0.04 3.23 2.58 1z8yT1 TRP 247 HB3 -0.14 -0.02 -0.17 -0.04 3.23 2.86 1z8yT1 TRP 247 HD1 -0.22 0.09 -0.67 -0.04 7.22 6.39 1z8yT1 TRP 247 HE1 -0.30 -0.04 -0.10 -0.04 10.20 9.71 1z8yT1 TRP 247 HE3 -1.67 -0.00 -0.29 -0.04 7.59 5.58 1z8yT1 TRP 247 HZ2 -0.23 -0.02 -0.13 -0.04 7.44 7.01 1z8yT1 TRP 247 HZ3 -0.26 0.01 -0.26 -0.04 7.13 6.58 1z8yT1 TRP 247 HH2 -0.13 0.01 -0.18 -0.04 7.19 6.85 1z8yT1 ASN 248 H 0.09 0.38 0.12 -0.55 8.53 8.58 1z8yT1 ASN 248 HA 0.10 0.30 0.90 -0.75 4.76 5.30 1z8yT1 ASN 248 HB2 0.04 -0.13 0.20 -0.04 2.88 2.95 1z8yT1 ASN 248 HB3 0.03 0.11 0.05 -0.04 2.79 2.94 1z8yT1 ASN 248 HD21 0.01 0.02 -0.02 -0.04 7.03 7.00 1z8yT1 ASN 248 HD22 0.01 0.07 -0.01 -0.04 7.74 7.77 1z8yT1 SER 249 H 0.04 0.18 0.14 -0.55 8.46 8.27 1z8yT1 SER 249 HA 0.06 0.10 0.29 -0.75 4.49 4.18 1z8yT1 SER 249 HB2 0.02 -0.03 0.11 -0.04 3.95 4.01 1z8yT1 SER 249 HB3 0.02 0.06 0.04 -0.04 3.93 4.00 1z8yT1 LYS 250 H 0.04 0.01 -0.23 -0.55 8.42 7.68 1z8yT1 LYS 250 HA 0.02 0.18 0.51 -0.75 4.32 4.27 1z8yT1 LYS 250 HB2 0.03 -0.07 -0.03 -0.04 1.87 1.76 1z8yT1 LYS 250 HB3 0.02 0.07 0.09 -0.04 1.79 1.93 1z8yT1 LYS 250 HG2 0.02 -0.10 0.01 -0.04 1.46 1.35 1z8yT1 LYS 250 HG3 0.02 0.03 0.00 -0.04 1.46 1.47 1z8yT1 LYS 250 HD2 0.02 0.05 -0.15 -0.04 1.69 1.57 1z8yT1 LYS 250 HD3 0.01 -0.00 -0.05 -0.04 1.68 1.60 1z8yT1 LYS 250 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 1z8yT1 LYS 250 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 1z8yT1 GLY 251 H 0.09 0.48 -0.54 -0.55 8.43 7.91 1z8yT1 GLY 251 HA2 0.10 0.08 0.18 -0.51 4.01 3.86 1z8yT1 GLY 251 HA3 0.02 0.14 0.47 -0.51 4.01 4.13 1z8yT1 LYS 252 H 0.08 -0.10 -0.19 -0.55 8.42 7.65 1z8yT1 LYS 252 HA 0.05 0.15 0.64 -0.75 4.32 4.41 1z8yT1 LYS 252 HB2 0.02 0.03 -0.03 -0.04 1.87 1.85 1z8yT1 LYS 252 HB3 0.02 -0.15 0.03 -0.04 1.79 1.65 1z8yT1 LYS 252 HG2 -0.00 -0.05 -0.07 -0.04 1.46 1.30 1z8yT1 LYS 252 HG3 -0.07 0.30 -0.35 -0.04 1.46 1.29 1z8yT1 LYS 252 HD2 -0.01 -0.03 0.07 -0.04 1.69 1.68 1z8yT1 LYS 252 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 1z8yT1 LYS 252 HE2 0.06 -0.05 0.01 -0.04 2.99 2.97 1z8yT1 LYS 252 HE3 0.04 -0.00 0.00 -0.04 2.99 2.99 1z8yT1 THR 253 H -0.16 0.10 0.15 -0.55 8.28 7.83 1z8yT1 THR 253 HA -1.10 0.21 0.48 -0.75 4.39 3.23 1z8yT1 THR 253 HB -1.61 -0.06 0.00 -0.04 4.32 2.61 1z8yT1 THR 253 HG23 -0.91 0.02 -0.01 -0.04 1.22 0.29 1z8yT1 ILE 254 H -0.75 0.71 0.38 -0.55 8.25 8.04 1z8yT1 ILE 254 HA -0.06 0.11 0.72 -0.75 4.18 4.19 1z8yT1 ILE 254 HB -0.18 -0.06 -0.12 -0.04 1.89 1.49 1z8yT1 ILE 254 HG12 -0.07 0.05 -0.18 -0.04 1.49 1.25 1z8yT1 ILE 254 HG13 -0.17 0.11 -0.46 -0.04 1.21 0.64 1z8yT1 ILE 254 HG23 -0.03 -0.00 -0.16 -0.04 0.93 0.69 1z8yT1 ILE 254 HD13 -0.01 -0.03 -0.18 -0.04 0.88 0.62 1z8yT1 LYS 255 H 0.05 0.23 0.10 -0.55 8.42 8.24 1z8yT1 LYS 255 HA -0.07 0.32 1.04 -0.75 4.32 4.86 1z8yT1 LYS 255 HB2 0.14 0.00 -0.00 -0.04 1.87 1.97 1z8yT1 LYS 255 HB3 0.04 -0.01 0.13 -0.04 1.79 1.91 1z8yT1 LYS 255 HG2 -0.04 -0.08 -0.33 -0.04 1.46 0.98 1z8yT1 LYS 255 HG3 -0.03 0.07 -0.10 -0.04 1.46 1.35 1z8yT1 LYS 255 HD2 -0.00 -0.00 -0.23 -0.04 1.69 1.41 1z8yT1 LYS 255 HD3 -0.07 0.11 -0.01 -0.04 1.68 1.67 1z8yT1 LYS 255 HE2 -0.04 -0.00 -0.19 -0.04 2.99 2.72 1z8yT1 LYS 255 HE3 -0.04 -0.04 -0.18 -0.04 2.99 2.69 1z8yT1 THR 256 H -0.05 0.63 0.26 -0.55 8.28 8.58 1z8yT1 THR 256 HA -0.03 0.13 0.97 -0.75 4.39 4.71 1z8yT1 THR 256 HB 0.00 -0.02 0.17 -0.04 4.32 4.43 1z8yT1 THR 256 HG23 -0.01 0.02 -0.06 -0.04 1.22 1.12 1z8yT1 THR 257 H -0.04 0.21 0.08 -0.55 8.28 7.98 1z8yT1 THR 257 HA -0.07 0.19 0.97 -0.75 4.39 4.73 1z8yT1 THR 257 HB -0.06 -0.02 0.04 -0.04 4.32 4.24 1z8yT1 THR 257 HG23 -0.09 0.03 -0.13 -0.04 1.22 1.00 1z8yT1 PRO 258 HA -0.04 0.06 0.55 -0.51 4.44 4.50 1z8yT1 PRO 258 HB2 -0.05 0.02 -0.19 -0.04 2.28 2.02 1z8yT1 PRO 258 HB3 -0.03 0.02 0.01 -0.04 2.02 1.97 1z8yT1 PRO 258 HG2 -0.05 0.01 -0.42 -0.04 2.03 1.52 1z8yT1 PRO 258 HG3 -0.04 0.05 -0.12 -0.04 2.03 1.88 1z8yT1 PRO 258 HD2 -0.10 -0.00 -0.11 -0.04 3.68 3.43 1z8yT1 PRO 258 HD3 -0.06 0.27 -0.04 -0.04 3.65 3.77 1z8yT1 GLU 259 H -0.03 0.10 0.13 -0.55 8.60 8.26 1z8yT1 GLU 259 HA -0.03 0.06 0.44 -0.75 4.29 4.01 1z8yT1 GLU 259 HB2 -0.02 0.02 0.13 -0.04 2.09 2.18 1z8yT1 GLU 259 HB3 -0.02 0.01 0.07 -0.04 1.99 2.00 1z8yT1 GLU 259 HG2 -0.02 -0.02 -0.00 -0.04 2.34 2.26 1z8yT1 GLU 259 HG3 -0.02 0.01 0.05 -0.04 2.34 2.34 1z8yT1 GLY 260 H -0.03 0.15 0.16 -0.55 8.43 8.17 1z8yT1 GLY 260 HA2 -0.01 0.00 0.31 -0.51 4.01 3.80 1z8yT1 GLY 260 HA3 -0.01 0.16 0.65 -0.51 4.01 4.30 1z8yT1 THR 261 H -0.06 0.18 -0.17 -0.55 8.28 7.68 1z8yT1 THR 261 HA -0.10 0.14 0.10 -0.75 4.39 3.77 1z8yT1 THR 261 HB -0.10 -0.01 -0.01 -0.04 4.32 4.16 1z8yT1 THR 261 HG23 -0.21 -0.05 -0.43 -0.04 1.22 0.49 1z8yT1 GLU 262 H -0.16 0.67 0.34 -0.55 8.60 8.91 1z8yT1 GLU 262 HA -0.05 0.12 0.80 -0.75 4.29 4.40 1z8yT1 GLU 262 HB2 0.05 0.08 0.06 -0.04 2.09 2.24 1z8yT1 GLU 262 HB3 0.12 -0.05 0.19 -0.04 1.99 2.21 1z8yT1 GLU 262 HG2 0.12 0.02 -0.17 -0.04 2.34 2.27 1z8yT1 GLU 262 HG3 0.05 0.02 0.03 -0.04 2.34 2.40 1z8yT1 GLU 263 H -0.14 0.19 0.08 -0.55 8.60 8.18 1z8yT1 GLU 263 HA -0.31 0.08 0.55 -0.75 4.29 3.86 1z8yT1 GLU 263 HB2 -0.38 -0.03 0.20 -0.04 2.09 1.85 1z8yT1 GLU 263 HB3 -1.40 0.11 0.03 -0.04 1.99 0.69 1z8yT1 GLU 263 HG2 -0.34 0.02 -0.08 -0.04 2.34 1.89 1z8yT1 GLU 263 HG3 -0.25 -0.02 -0.02 -0.04 2.34 2.01 1z8yT1 TRP 264 H -0.13 0.14 0.30 -0.55 7.97 7.73 1z8yT1 TRP 264 HA 0.09 0.05 0.01 -0.75 4.62 4.02 1z8yT1 TRP 264 HB2 0.17 0.05 -0.02 -0.04 3.23 3.39 1z8yT1 TRP 264 HB3 0.14 -0.03 -0.21 -0.04 3.23 3.09 1z8yT1 TRP 264 HD1 0.06 0.01 -0.17 -0.04 7.22 7.08 1z8yT1 TRP 264 HE1 0.06 0.03 -0.04 -0.04 10.20 10.21 1z8yT1 TRP 264 HE3 0.25 0.02 -0.28 -0.04 7.59 7.54 1z8yT1 TRP 264 HZ2 0.08 -0.02 -0.22 -0.04 7.44 7.23 1z8yT1 TRP 264 HZ3 0.33 0.06 -0.18 -0.04 7.13 7.30 1z8yT1 TRP 264 HH2 0.09 0.02 -0.22 -0.04 7.19 7.04